smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCOC(=O)COc1c(I)cc(/C=C2\C(=O)Nc3ccccc32)cc1OCC 673115 SRSPFZYWVFPJMH-DHDCSXOGSA-N 493.297 4.125 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)s1 906899 XUHNJMGXGCWKPH-UHFFFAOYSA-N 466.592 4.396 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 907263 IIXJOJDSBWEXAC-KRWDZBQOSA-N 463.485 4.269 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCc4ccccc43)cc2c1 910995 NANJNGUSJFUZCZ-SANMLTNESA-N 496.546 4.253 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3F)cc2c1 918641 RUMCXCYVLAVOHU-UHFFFAOYSA-N 480.561 4.500 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(OC)cc3)cc2c1 924146 XNGHWMUVZCUTHH-QFIPXVFZSA-N 451.592 4.477 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccs2)cc1 933134 SSFUSDAKJHHUSI-GOSISDBHSA-N 478.661 4.216 0 40 JIAB COc1ccc2cc([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 1299493 AFCIEPLCJWBCIG-FQEVSTJZSA-N 497.935 4.457 0 40 JIAB COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc5C4)cc32)c1 1355433 DYGXSQBBJXGUEX-UHFFFAOYSA-N 484.552 4.281 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 2094349 VWBDAIDVIJWGOX-GMQQYTKMSA-N 479.580 4.171 0 40 JIAB biogenic COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)cc2)cc1OC 2098500 DTMSEZQLPZFLGE-DEOSSOPVSA-N 457.482 4.304 0 40 JIAB biogenic O=C(O)CCC(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 2250867 BPAOPNXGYUMKDW-KRWDZBQOSA-N 458.305 4.444 0 40 JIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C 2634313 CCLLCWGGKLFRIT-UHFFFAOYSA-N 470.909 4.166 0 40 JIAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 2663257 KBCKXMHJOSGEGJ-BEFAXECRSA-N 463.563 4.397 0 40 JIAB COc1ccc(-c2cc(C(=O)OCCN3C(=O)c4ccccc4C3=O)c3ccccc3n2)cc1OC 3287926 WETQICQDYTXECP-UHFFFAOYSA-N 482.492 4.372 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ncc(Cl)cc1Cl 3352695 UVGUHJPQNWZGMS-UHFFFAOYSA-N 498.322 4.023 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)c1 3545136 SINLLPXJGOMPSB-UHFFFAOYSA-N 459.907 4.331 0 40 JIAB CC(C)COc1ccc(-c2nc3s/c(=C/c4cccc(Br)c4)c(=O)n3n2)cc1 6214041 LDPBJNAQJCHBRN-WOJGMQOQSA-N 456.365 4.163 0 40 JIAB CCOc1cc(CN(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)C2CC2)ccc1OC(F)F 8707470 QVLAYJQBHSFUMZ-UHFFFAOYSA-N 461.509 4.098 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791606 FQVNLDHNHVWMJG-KQAYSDMXSA-N 486.616 4.083 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 9013257 BFYBFBJZRGSEEE-CWBXHPNXSA-N 473.891 4.241 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccco2)sc2nc(/C=C/c3ccc(F)cc3)nn12 9210100 BHPOSSAKIVIXON-OVXMHFCVSA-N 481.512 4.454 0 40 JIAB CC(C)Sc1nc2sc3c(c2c2nnc(SCC(=O)N4CCCC4)n12)CC(C)(C)OC3 9291713 KOEXGIKBUBYUBL-UHFFFAOYSA-N 477.681 4.405 0 40 JIAB CCN(Cc1ccccc1)C(=O)CSc1nc2cn(CC)nc2c(=O)n1Cc1ccc(C)cc1 9299780 GUDIKKCUJPPNCQ-UHFFFAOYSA-N 475.618 4.110 0 40 JIAB CCO/C=C1/C(=O)N(c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C(=O)c2ccccc21 9373571 WDUAXRGBOAYVNU-HMMYKYKNSA-N 466.490 4.191 0 40 JIAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)COc3ccccc3)scc12 9381591 VYTVEWSNTCWXQN-UHFFFAOYSA-N 483.933 4.295 0 40 JIAB CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1OCC 9409042 DWHQRLRUALTOCU-DEOSSOPVSA-N 451.523 4.161 0 40 JIAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)C[S@](=O)C2 9413370 OYGFCLXWXVBRGX-XIFFEERXSA-N 461.543 4.447 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)s1 9445035 QIDFNAONHAEHDW-UHFFFAOYSA-N 474.608 4.149 0 40 JIAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 9491499 SIDCLJSBCYTRHQ-JOCHJYFZSA-N 452.308 4.008 0 40 JIAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)C1CCCCC1 9503158 VONWLUUNUUVHFQ-SFHVURJKSA-N 453.612 4.489 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC(c1ccccc1)c1ccccc1 9613261 RCNCGCZGMRRZMW-UHFFFAOYSA-N 475.548 4.388 0 40 JIAB Cc1cc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)c(C)n1C[C@H]1COc2ccccc2O1 9672048 PBHJIQSDEKLLFP-FQEVSTJZSA-N 458.514 4.395 0 40 JIAB COc1ccc(C)cc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2 9739255 YXWAXMOLELKXGL-UHFFFAOYSA-N 493.585 4.031 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1 9867244 AXVCTNBNNBTTBO-HKUYNNGSSA-N 469.632 4.203 0 40 JIAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@H]1c1ccc(C(C)C)cc1 9969296 QIAOHGRWNPADPH-NRFANRHFSA-N 494.972 4.248 0 40 JIAB COC(=O)CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3 10076331 LJLNZWCWUBSBPV-UHFFFAOYSA-N 499.658 4.104 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1)c1cccc(Cl)c1 10213085 DKZYCZMNSGVFMQ-INIZCTEOSA-N 486.977 4.376 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1 10215023 DUNQZOAOFJBCFN-RUZDIDTESA-N 463.559 4.066 0 40 JIAB CNC(=O)NC(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 11131400 DWHFQOBNYYENPL-HNNXBMFYSA-N 478.599 4.110 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 11722362 MBTIOEVYYOCROU-UHFFFAOYSA-N 492.645 4.214 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(C)cc(C)c(S(=O)(=O)c2ccc(C)c(C)c2)c1=O 12415860 XEYVRUKUUCVTEF-UHFFFAOYSA-N 488.993 4.215 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc(-c2ccccc2)n1)[C@H](C(=O)NC1CCCCC1)c1ccco1 12475193 XCEBIVNIRRWFQC-SANMLTNESA-N 498.587 4.465 0 40 JIAB O=C(c1ccc(F)cc1Br)N1CCN(C(=O)c2ccc(F)cc2Br)CC1 12781858 WJJNUTBWWGQHFD-UHFFFAOYSA-N 488.126 4.088 0 40 JIAB NS(=O)(=O)c1cc(C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)ccc1Cl 12818870 FYHLMBXGSRQBCG-QFIPXVFZSA-N 477.897 4.091 0 40 JIAB COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4ccccc4F)cc32)cc1 12875533 KKKXJRSACBYTSP-UHFFFAOYSA-N 462.477 4.474 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1ccc(Cl)nc1 13102729 KANYMALSAUXNQI-UHFFFAOYSA-N 450.925 4.497 0 40 JIAB O=C(Cc1cccc(C(F)(F)F)c1)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 13117809 XIKQMWWONTYHAS-UHFFFAOYSA-N 452.498 4.299 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1 13119619 PBYCJWCLEHUGQB-UHFFFAOYSA-N 476.558 4.129 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc3ccccc3c2)c1 13146274 WVKILUFCWSEHQQ-UHFFFAOYSA-N 487.647 4.271 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500733 OFBYNTIUXQTIGF-VXKWHMMOSA-N 466.630 4.409 0 40 JIAB Cc1sc(NC(=O)CN2CCCCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 13564964 CXQYFFXFWQSBPH-UHFFFAOYSA-N 496.658 4.294 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13944603 PKXWXJVCETVQCR-QGZVFWFLSA-N 463.563 4.276 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c1C 14082937 FPUATYFLDSIREX-UHFFFAOYSA-N 466.538 4.087 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1 15882462 QCXDVMYUGMOPBD-UHFFFAOYSA-N 496.589 4.199 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(CC)nn3c2O)CC1 16690247 LHDQIZAZPHHSCA-MRXNPFEDSA-N 484.409 4.229 0 40 JIAB Cc1ccc(C)c(N2CCN(c3ccc(S(=O)(=O)Cc4ccc(Cl)cc4)nn3)CC2)c1 16843719 ADUAUSUIZAIBHL-UHFFFAOYSA-N 456.999 4.047 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)s1 17121695 KCHCKCAORUEAHD-UHFFFAOYSA-N 466.581 4.138 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCc2cc(Cl)c3c(c2)OCCCO3)c1 17748051 NVVYWBRQNCSEBT-UHFFFAOYSA-N 471.934 4.028 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)cc1 18838508 MKUUUWSVXZIFTG-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236433 MBBKWNBYXTWUKD-SANMLTNESA-N 489.668 4.368 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)nnnc4c23)CS1 19874326 AMQHKHNFHSKNBX-UHFFFAOYSA-N 468.608 4.244 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1 19933668 MNZAVOOVIYBRFQ-QHCPKHFHSA-N 487.419 4.429 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 20239739 ACNZGKDJRCCMEM-NDEPHWFRSA-N 487.625 4.432 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c(OC)c1 20766869 JHZYQKHKMGDQOW-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCCC1 21194379 FJHSZSOKSWLGLZ-MRXNPFEDSA-N 459.568 4.288 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1cccc(Cl)c1 21810228 LNEYADVWAUJWCV-UHFFFAOYSA-N 458.946 4.264 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929478 VEMSCUJFGUGQHP-AREMUKBSSA-N 460.626 4.078 0 40 JIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23845780 DEPGPAVEHJMUNA-GORDUTHDSA-N 467.875 4.277 0 40 JIAB COc1ccc(NC(=O)[C@H](OC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c2ccccc2)cc1 25785040 RDZBSTYOUYYOQL-AUSIDOKSSA-N 462.502 4.064 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nccn2-c2ccc(Br)cc2)s1 26046980 OGMJRMXYGQAJCZ-UHFFFAOYSA-N 450.383 4.307 0 40 JIAB O=C(NCCSCc1ccco1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110638 HYASFSMBFPEADU-OAHLLOKOSA-N 491.462 4.178 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3cccc(Cl)c3)C2=O)sc(C)c1CC 32859577 MYRNDMRJNUECKW-HSZRJFAPSA-N 491.997 4.245 0 40 JIAB Cc1ccc(-c2nn(CN3CCN(C(=O)/C=C/c4cccs4)CC3)c(=O)c3ccccc23)cc1 32935430 OPPUAFYSOPDPEJ-OUKQBFOZSA-N 470.598 4.249 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 32983510 YEUAAPCLMDFNLA-GSEYHLEDSA-N 454.514 4.498 0 40 JIAB COc1ccc(C(=O)CSc2nc(CC(=O)NCc3nc(-c4ccccc4)no3)cs2)cc1 38488077 KOPMUPXOYODXTE-UHFFFAOYSA-N 480.571 4.036 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 38753191 ZUGZFFZKYAWBKN-CYFREDJKSA-N 450.560 4.137 0 40 JIAB O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 38771276 PAJXWQVHQCJKDW-UHFFFAOYSA-N 483.402 4.456 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)c1cc2c(cc1Br)OCCO2 40156025 VALPILXZBMOAKK-ZIAGYGMSSA-N 479.396 4.011 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccccc1CSc1nc2ccccc2[nH]1 40160330 GBLGAPDRKJTXDL-UHFFFAOYSA-N 455.543 4.364 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089789 BMDTUQAPUWWJGT-UHFFFAOYSA-N 495.967 4.339 0 40 JIAB O=c1oc2cc(Br)ccc2n1CNC1(c2ccc(Br)cc2)CCOCC1 48275806 JCWKIPKQYGPWFZ-UHFFFAOYSA-N 482.172 4.373 0 40 JIAB COc1cccc(CNC(=O)[C@@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)c1 49421146 RYRFEFFLHVYQRB-LJQANCHMSA-N 474.586 4.193 0 40 JIAB CCCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)OC)nc2ccsc2c1=O 57425369 NTASBNFKABVYKH-UHFFFAOYSA-N 451.957 4.039 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 61999496 GFPWAQIHWBGSEM-XSHKJCDBSA-N 493.563 4.018 0 40 JIAB biogenic COc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc(Cl)c1OC(C)C 62362302 GICGOCVXEZIMGX-UHFFFAOYSA-N 476.986 4.205 0 40 JIAB CCc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(CC)cc4)c(=O)c4ccccc43)n2)cc1 64775269 KYOMMBWLBMUCHZ-UHFFFAOYSA-N 452.514 4.376 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)ccc1F 67218769 XYHYOFXZUUQSNN-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB C[C@@H]1[C@@H](NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)CCC[C@H]1C 102205347 UAGGFXQQPJQDAZ-UWVAXJGDSA-N 461.591 4.066 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 104096716 VCBOXIHKNCANKJ-YKSBVNFPSA-N 496.677 4.202 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223059028 GMGAHPCCCJDSCJ-MRXNPFEDSA-N 494.389 4.116 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223579114 HHCJDMFULUTCSX-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 223693333 SSGWUYLMJPBPAA-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223711538 IAHRGNHTTWYJSA-QHCPKHFHSA-N 486.678 4.154 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 223759084 USMWOPJJFHPEQA-UHFFFAOYSA-N 459.395 4.078 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223802049 CDYBGYSDAUEUQI-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 224167559 BJPBGOQVUXYXEG-OAQYLSRUSA-N 461.400 4.388 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224730926 BPHGOHIBUJWDQS-HSZRJFAPSA-N 498.023 4.296 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 224999722 FMQVTSGCVHASBP-KRWDZBQOSA-N 477.399 4.088 0 40 JIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225391933 RWOOGPDLQKOUQA-FCHUYYIVSA-N 469.636 4.068 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1C 225684813 VVBTVHHRSSMAIY-CLJLJLNGSA-N 491.661 4.456 0 40 JIAB S=C(NCc1ccccc1Cl)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 225936787 QNWRUKOICMNOAX-UHFFFAOYSA-N 458.016 4.158 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1c2ccccc2C[C@@H]1C)Cc1ccccc1 226045419 AZWAFRRTAHXHMC-FQEVSTJZSA-N 464.587 4.172 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)no1 226058782 KTAXGPQNLOQIGO-UHFFFAOYSA-N 497.404 4.350 0 40 JIAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1)N1CCOCC1 257222407 DTEIZDURWYCTHN-VWLOTQADSA-N 492.950 4.169 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@H]3O[C@@H]21 257239699 HQJXKQDJYWRYHE-VBSKWEFZSA-N 478.589 4.476 0 40 JIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)n1 257256715 KMNZJAAFVBOSFT-WNCULLNHSA-N 473.552 4.255 0 40 JIAB O=C(N1CCC2(CC1)C[C@H](Oc1ccccc1F)CO2)C1(Cc2ccccc2)CCOCC1 257308064 TVGUXFOGSXNXJS-QFIPXVFZSA-N 453.554 4.394 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 260741085 FOCYXFTZLHACOC-UQBPGWFLSA-N 464.587 4.391 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408582900 FTSCTCGSSRGISD-QGZVFWFLSA-N 465.015 4.077 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 408639746 YLZWAQWICVPUEZ-OAQYLSRUSA-N 451.519 4.039 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408652041 DBQBTHVFBPCVGZ-HJNYFJLDSA-N 472.541 4.026 0 40 JIAB COc1ccc(C(=O)C[C@H](C(=O)c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408676172 AILUNOYPVQPHDO-XMMPIXPASA-N 452.528 4.310 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408824254 GMFHNRNCSNPSTR-YJADQXIJSA-N 497.016 4.239 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)S(C)(=O)=O)cc1C 408921627 BDFQIXHTPDRIGP-UHFFFAOYSA-N 495.620 4.371 0 40 JIAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409330764 LXDUDUBWFPJFKM-AWEZNQCLSA-N 458.971 4.426 0 40 JIAB CCCCNc1oc(CCS(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 409417452 GRPMMAUWZJWFNX-UHFFFAOYSA-N 476.620 4.353 0 40 JIAB Cc1cnn(CC(=O)N2CCN(Cc3ccccc3)CCCNc3ccc(Br)cc3C2)c1 643553349 NNSGPZBCRHAIQP-UHFFFAOYSA-N 496.453 4.301 0 40 JIAB O=C1NCCOCCOc2ccc(C(=O)NCCc3ccccc3Cl)cc2Cc2cccc1c2 643572756 HNEZGGVHUQOHMA-UHFFFAOYSA-N 478.976 4.042 0 40 JIAB CCS(=O)(=O)Cc1cnc(Oc2ccc(F)cc2F)c(-c2cc(C)c3c(=O)[nH]ccn23)c1 1857542058 UETQFSCWDMJWMM-UHFFFAOYSA-N 459.474 4.003 0 40 JIAB COc1ccc(OCC(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N(C(C)=O)[C@@H]3Cc2ccccc2)cc1 2037846645 UWVHGVPITLSNEL-NWFYCVFPSA-N 476.617 4.466 0 40 JIAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 625653 QCUBTAMFDGYZCX-UHFFFAOYSA-N 457.305 4.051 0 40 JIAB COc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)n2C)c1 687492 ZNNYEZWIPFJBMU-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 922332 AQIGWIIZZSDMOS-UHFFFAOYSA-N 490.582 4.171 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Cl)c(Br)c2)cc1 1094460 XVLJLXDVDRLZFA-QGZVFWFLSA-N 457.777 4.203 0 40 JIAB CS(=O)(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(Br)cc1 1245255 NVGVNIGRMCKRHK-INIZCTEOSA-N 458.175 4.322 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1374904 NZPRNVARNBWWGR-QFIPXVFZSA-N 490.608 4.440 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)cc2c1 1382281 UPLNCQSPODPTPI-RUZDIDTESA-N 456.594 4.141 0 40 JIAB CCn1c(SCc2ccc(C)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 1390200 HEWIKJPAPASPES-UHFFFAOYSA-N 486.663 4.476 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2091783 GEKGHUNSXUGLBQ-HXUWFJFHSA-N 471.575 4.415 0 40 JIAB biogenic CCOc1ccc(C(=O)c2cn(Cc3ccc(OC)cc3)c3cc4c(cc3c2=O)OCCO4)cc1 2699233 FTDFKJHKYNWODZ-UHFFFAOYSA-N 471.509 4.459 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)c(OC)c1 3059373 KHQXJJJSWVWDLQ-UHFFFAOYSA-N 453.545 4.195 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1 3326064 WXCXSBLIDSUEBI-LPHOPBHVSA-N 487.622 4.342 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3nc4ccccc4[nH]3)cc2)cc1 3408790 RPGNNCBCLGFIEV-UHFFFAOYSA-N 452.561 4.217 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCc2ccccc21 3409936 LYTDFVBGQDJILX-UHFFFAOYSA-N 472.916 4.349 0 40 JIAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1 3420041 PBPNXCDWOHWCRM-UHFFFAOYSA-N 476.885 4.359 0 40 JIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 3464367 MWVXISRLNIAONA-AREMUKBSSA-N 461.949 4.403 0 40 JIAB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4ccccc4)C2)C3)cc1 4237484 AESNOTOKMBDWCP-PKOBYXMFSA-N 452.601 4.045 0 40 JIAB biogenic,in-vitro CC[C@H](C)NCC(=O)Nc1ccc2oc(-c3ccc(NC(=O)CN[C@H](C)CC)cc3)nc2c1 4326982 QUJPHEWRQFVCKY-SJORKVTESA-N 451.571 4.148 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146374 JWHIQOOUIHIFAE-UHFFFAOYSA-N 489.347 4.289 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6193240 YTKOVPPMGYLEKM-UHFFFAOYSA-N 454.640 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)CC2)cc1 8735509 TXNDJUVGWNOFRO-UHFFFAOYSA-N 464.990 4.379 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc2ccccc2c1 9129213 NMAMEDPQQXQTTG-QGZVFWFLSA-N 455.514 4.460 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1 9168362 KSIYHINKFCPXMH-UHFFFAOYSA-N 473.595 4.244 0 40 JIAB CCCCn1c(SCC(=O)c2ccc(Br)s2)nc2cc(S(N)(=O)=O)ccc21 9200603 MJVCMSJDFYDNDF-UHFFFAOYSA-N 488.454 4.283 0 40 JIAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c(C)c1 9282391 VPQKXDAGSRJGLS-UHFFFAOYSA-N 468.344 4.266 0 40 JIAB CCOc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9308523 VLDSEMPZPRUQST-UHFFFAOYSA-N 484.343 4.048 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 9310536 ZRZRBVJMNRGQIT-VOSMRYOYSA-N 481.017 4.359 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)cc1OCC 9413302 VWKLRTXRPMOPCJ-WJOKGBTCSA-N 459.955 4.338 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 9511926 XAMDZFAYRPXNTH-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9514318 PXEGDZAHEGDVKD-ILBGXUMGSA-N 486.959 4.190 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 9517677 XMAQYOBBSZGASX-UHFFFAOYSA-N 467.938 4.376 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@@H](c1ccccc1F)OCC3 9547861 ZFXKPEFKSLHWBA-OAQYLSRUSA-N 474.319 4.271 0 40 JIAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 9601178 WEGUIEPPJGEYBZ-UHFFFAOYSA-N 483.903 4.148 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 9637664 LBWCHZWKDQSOGE-UHFFFAOYSA-N 453.546 4.043 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N(C1CC1)[C@H]1CCS(=O)(=O)C1 9669509 BWIPHTIDJCGEPE-IBGZPJMESA-N 490.050 4.008 0 40 JIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)CCn2c(C)csc2=O)cs1 9683205 JMTXYXBQCVVTJY-UHFFFAOYSA-N 451.957 4.146 0 40 JIAB NC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 9782456 CNZYOWSTQKBIGF-GOSISDBHSA-N 469.592 4.033 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)ccc1OCCOc1ccccc1 9793289 ONRWMQBYHKMVHR-WYMLVPIESA-N 473.573 4.300 0 40 JIAB C[C@@H](CNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)c1ccccc1 9831336 JQJLMTAMSRZZOB-IBGZPJMESA-N 483.547 4.084 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1 9973869 AQOIMNBVWHHKNL-PKTZIBPZSA-N 475.497 4.086 0 40 JIAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 10187685 KSPQETJAOCNOKL-UHFFFAOYSA-N 496.614 4.106 0 40 JIAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3cccc(O)c3)=NN12 10214572 XAKVNRUAPFHONB-OAQYLSRUSA-N 451.523 4.283 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)c1 10475645 LAPPOJZVRHJQHH-UHFFFAOYSA-N 476.352 4.330 0 40 JIAB CCOc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(OC)c4OC)oc3C)c2C)cc1 12415981 VGZYLKPTOXVWLU-UHFFFAOYSA-N 478.505 4.312 0 40 JIAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccccc2O)n1C[C@@H]1CCCO1 12706542 KGHXZIGFNXSINH-APWZRJJASA-N 482.581 4.429 0 40 JIAB O=C(Nc1ccc(-c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1)c1ccco1 12793087 PLOPOHNOWUXDNA-UHFFFAOYSA-N 495.582 4.343 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c(Br)c1 12907221 WMIOFYDROXYFHV-UHFFFAOYSA-N 477.424 4.286 0 40 JIAB CCCCN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1 12908026 XKFIUJFCLAOPKO-IBGZPJMESA-N 450.674 4.162 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)cc2C1=O 13096005 SAAIEBJTTMVFLS-UHFFFAOYSA-N 471.439 4.181 0 40 JIAB Oc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496437 JXCKYJFIJOKPLO-QFIPXVFZSA-N 461.595 4.015 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1cccs1 13505980 JDEYTZIJIRIUHH-DEOSSOPVSA-N 479.577 4.450 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)CC1 13670290 HCVGDFWTJYNJFB-UHFFFAOYSA-N 498.476 4.427 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3ccco3)nc2c2c3c(sc21)CCC3)c1ccc(Br)cc1 13720674 UGMTYJZXEYWDHQ-UHFFFAOYSA-N 495.358 4.500 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 13748812 BNUONGUHYKVMOH-INIZCTEOSA-N 462.782 4.242 0 40 JIAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nc2c(ccc3ccccc32)s1 14505589 JENVRGAGBNNJLG-UHFFFAOYSA-N 454.529 4.023 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)cc1 15771771 DHEQADCMYVPDOI-UHFFFAOYSA-N 476.558 4.267 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2cc(I)c(OC)c(OC)c2)N3)C1 15947283 NURLLWOUGRJJBF-QGZVFWFLSA-N 499.374 4.177 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 16838876 WFISUYIRLOEORZ-UHFFFAOYSA-N 484.430 4.116 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16902771 SUEYAGGRXJJJGN-WOJBJXKFSA-N 459.521 4.444 0 40 JIAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(OC)cc1 18131733 WZDJEKLMDYYBCR-FQEVSTJZSA-N 450.988 4.404 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1 19935649 BTTKMQLHTGVSCV-UHFFFAOYSA-N 454.523 4.442 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20451379 RPWPESGWVDAAGI-GOSISDBHSA-N 465.413 4.062 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1Cl 20461125 LNPIRKUDHFZCME-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2 20467755 IMXHNLMYMKTCRC-UHFFFAOYSA-N 464.591 4.042 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1)c1ccccc1 22428892 RCOHMUREOLZHST-JOCHJYFZSA-N 468.575 4.167 0 40 JIAB CCN(CC)C(=O)[C@H](c1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 22928315 IYMZBPULBCQISR-QHCPKHFHSA-N 468.001 4.117 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3ccccc3)n2C[C@@H]2CCCO2)cc1 23175351 ZQVXLFCCXJMDCH-GCJKJVERSA-N 466.607 4.444 0 40 JIAB COc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)cc1OC 25392590 CRZKZIKUJQWHHH-HNNXBMFYSA-N 454.596 4.409 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1C(=O)N1CCCCCC1 26120416 AAAASRKSGKOXAY-UHFFFAOYSA-N 461.609 4.184 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2C)CC1=O 31903543 MXABBADALZUUCY-NHCUHLMSSA-N 471.557 4.314 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 32102501 APZNPNHLMRNHEV-LLVKDONJSA-N 458.366 4.017 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107075 NYTFEGYDUXYUOP-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32944937 JPMVLJANYPZGFR-UHFFFAOYSA-N 499.507 4.061 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088687 SINFQXNALXKNSZ-UHFFFAOYSA-N 463.559 4.130 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccccc1)c1ccc(F)cc1 33764008 OGPQLQAWTXXUHS-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COc1cc(/C=C2/S[C@@H](N3CCC(Cc4ccccc4)CC3)NC2=O)cc(OC)c1OC 34256779 WHWIHFFIJORWIW-UQTDQPHJSA-N 454.592 4.155 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)C(C)(C)C)N2C=Cc4ccccc4[C@@H]32)sc(C)c1C 35844064 ICVOBUZHHHQLHR-WOZUAGRISA-N 492.597 4.282 0 40 JIAB O=C(NCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 36621838 OIJIZTGLQIHBLC-UHFFFAOYSA-N 484.430 4.320 0 40 JIAB COc1ccc(-n2nc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1 38486932 VSTMGOQTPXAFFN-UHFFFAOYSA-N 486.484 4.137 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2)cc1 38771274 ZCPUWMITJWAUJM-UHFFFAOYSA-N 482.602 4.384 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O 40387760 RCYZIRMIHHNCTH-UHFFFAOYSA-N 461.481 4.014 0 40 JIAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccccc1 40396313 YRADLRYRPHMGGX-UHFFFAOYSA-N 475.508 4.322 0 40 JIAB Cc1ccc(C)c(OCC(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)c1 41077258 FJXPUGNTPCIMQV-UHFFFAOYSA-N 495.919 4.241 0 40 JIAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2)c1 57222937 BGLOLZFGUYBBJH-UHFFFAOYSA-N 473.573 4.203 0 40 JIAB CCCNC(=O)Nc1cccc(OC(=O)c2nnn(-c3cccc(Br)c3)c2C)c1 65538068 BRXAMVCOOYRGBC-UHFFFAOYSA-N 458.316 4.089 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1ccc(F)cc1Cl 67207154 AOWQKSTUJZRCKD-UHFFFAOYSA-N 478.332 4.358 0 40 JIAB Cc1ccccc1N1CCN(C(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)CC1 67262602 LABCCMKNCKXDFP-UHFFFAOYSA-N 458.953 4.254 0 40 JIAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5cccc(Br)c5)no4)ccc3c2=O)cc1 67341515 IMBVXSAYQLROBM-UHFFFAOYSA-N 491.301 4.167 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)NCc1ccc(F)c(Cl)c1 67673517 QVAJYHDHDYDJJM-UHFFFAOYSA-N 492.359 4.035 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccsc3c2=O)c1 67689966 SOHWMCCBUGVFBH-UHFFFAOYSA-N 494.598 4.204 0 40 JIAB O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1cc(Cl)ccc1N1CCSCC1 69379685 AZPUDLQQUNORBU-UHFFFAOYSA-N 477.074 4.490 0 40 JIAB COc1cc(C(=O)Nc2ccccc2SC[C@@H]2CC2(Cl)Cl)cc(OC)c1OCC(N)=O 72272694 WFVLCZYWAZLZMW-ZDUSSCGKSA-N 485.389 4.106 0 40 JIAB O=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCC[C@@H](C(=O)N2CCOCC2)C1 84497927 LRQLZXLOUPXECP-QGZVFWFLSA-N 477.388 4.283 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1Br 85342874 JTLXREXQZMBBSK-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB CCN1C/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)O)c2C1 96767620 PMQHSHQVCJCYQN-AQTBWJFISA-N 474.517 4.054 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)F)cc3)[C@@H]2C(=O)N1Cc1ccccc1 100885087 WJIBTSVQFRQWPY-BDTNDASRSA-N 450.441 4.335 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 101145792 JXUNIDFJZVUAPU-VUEDXXQZSA-N 482.330 4.024 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 101164432 AWJKOIKYMRNNEJ-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 101168394 YKOYFHNRBGAZBW-RBUKOAKNSA-N 460.321 4.049 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 101186505 JUHQTEMNFGERIA-DSITVLBTSA-N 455.514 4.259 0 40 JIAB O=C1[C@H]2[C@@H](c3ccc(Br)cc3)N(c3ccccc3)O[C@H]2C(=O)N1Cc1ccccc1 102766398 LMSKLLAADBTPBF-BHDDXSALSA-N 463.331 4.496 0 40 JIAB Cn1/c(=N\C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)sc2ccccc21 103040106 IIMSXRFSFACJHD-WJTDDFOZSA-N 484.002 4.386 0 40 JIAB CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 103460228 CIOFOCGRLNTKHU-AKHDSKFASA-N 459.384 4.050 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1 222855387 SMKDCOIQLOQQCN-UHFFFAOYSA-N 475.061 4.367 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl 222972508 ADHCFPBVVVQCFQ-ZDUSSCGKSA-N 471.754 4.174 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1 223036549 AAVREJMTXNGTLI-INIZCTEOSA-N 479.440 4.244 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223237832 FJFPFLNIHBDCCG-BTYIYWSLSA-N 465.015 4.259 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223563165 HIFZEVMGEJHXSD-MHZLTWQESA-N 460.574 4.161 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cccc(C(F)(F)F)c2)cc1 223580577 DKJWCIWPBLQVFE-UHFFFAOYSA-N 492.519 4.404 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4ccncc4)cc3)CC2)cc1 224352177 WRSJTMLZYNBODZ-UHFFFAOYSA-N 463.603 4.161 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 224962503 WVPUQWHLCRHRLN-VWLOTQADSA-N 454.611 4.476 0 40 JIAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225045373 JGJWTDIXXTVPBL-SECBINFHSA-N 469.441 4.140 0 40 JIAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225516543 HIXHWAGLUOBJQS-FQEVSTJZSA-N 496.633 4.093 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225545418 RWQQBEMQLMERHG-GOSISDBHSA-N 467.056 4.099 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225581375 FXVNASRFHVGYOM-UHFFFAOYSA-N 480.005 4.114 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1nnc(-c2ccccc2)s1 225873489 GVHSCZCJPXXSIQ-UHFFFAOYSA-N 468.535 4.178 0 40 JIAB COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc(OC)c1OC 227065284 RSGQQSJFBZTQQV-YEEURNOCSA-N 482.577 4.179 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cncc3ccccc23)CC1 257213938 CJUAHDGIMBSGCV-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB O=C(c1ccc(-c2cncnc2)nc1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 257330997 XQYDPTURQGTFTO-SFHVURJKSA-N 456.481 4.280 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 260912993 ZJSLSPIIGBQPIB-FDDCHVKYSA-N 458.624 4.410 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3Cl)C2)c1 408553697 QDZYZNFMDHULOK-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408653770 FSLXBDZYPFXJJN-QGZVFWFLSA-N 473.367 4.109 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408654409 QKMSASQBVGIIKX-LPTQZCDUSA-N 468.937 4.010 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1 408656005 IFRNTZFFPRQRHT-GOSISDBHSA-N 486.952 4.140 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)Nc1ccc(Br)cc1 408659633 MJJRIXNUKDSZCR-UHFFFAOYSA-N 485.334 4.173 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 408705257 APEWQLYVYXVOTO-UHFFFAOYSA-N 473.378 4.273 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409124067 JYSNUEHNOAOMRC-OAQYLSRUSA-N 451.596 4.464 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC(C)C 409174684 NVLZVLTVWHSUQC-UFFVCSGVSA-N 484.530 4.276 0 40 JIAB CC(C)c1cc(I)ccc1NC(=O)COC(=O)c1ccc(C=O)cc1 409176695 VHHZLDZCBGYALR-UHFFFAOYSA-N 451.260 4.023 0 40 JIAB O=C(O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Cl 409220630 CLPXGRPJUQMSCJ-GIDUJCDVSA-N 499.303 4.271 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 409265832 VZLYLZHPTXDZRQ-UHFFFAOYSA-N 479.602 4.223 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 409314538 RUZSTENADGZTTR-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(OC)c1OC 409342498 GPDXSIIRQPTNFX-GIJQJNRQSA-N 476.938 4.349 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 409359003 VFYRUHJFICYQDE-UHFFFAOYSA-N 492.630 4.467 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1Cl 409390259 KJHLWANFBZSVCH-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4cc(C)nn4-c4nc(C)cc(C)n4)cc3C2=O)c1 620446420 VEVWCLQDSPREJT-UHFFFAOYSA-N 480.528 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 687828 OQOAZRAOQWZSEE-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3C)n2-c2ccccc2)s1 876595 KAPQHIMDSGSJQA-UHFFFAOYSA-N 466.592 4.299 0 40 JIAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)cc1 1899319 DJPGNNIDSCDZQV-SJJVXOANSA-N 478.573 4.325 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cccc2ccccc12 2120639 SDXJPDCKLNZMNL-RISWYLRJSA-N 493.588 4.433 0 40 JIAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)C(C)C)ccc12 2124859 VRSHCJKGPJWCRC-NRFANRHFSA-N 477.966 4.226 0 40 JIAB biogenic COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2406863 DOSMOIIBBHTCPF-QGZVFWFLSA-N 452.875 4.439 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 2908961 WMVBAFSLIZJPJJ-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB CC(C)CCn1c(SCn2nnc3ccccc3c2=O)nc2sc3c(c2c1=O)CCCC3 3298212 VCUSBNJAZCYGDY-UHFFFAOYSA-N 467.620 4.238 0 40 JIAB C[C@@H](Cc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)n1N)c1ccccc1 3363904 DLELUDWBHNHCJV-KGLIPLIRSA-N 466.636 4.053 0 40 JIAB O=C(NCCOc1ccc(F)cc1)Nc1cccc(NC(=O)NCCOc2ccc(F)cc2)c1 4017996 CXSUQZDHVVRBMT-UHFFFAOYSA-N 470.476 4.366 0 40 JIAB CCn1c(CSc2nnc(C3CC3)n2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 6153423 WSOHSGNGSSDVDY-UHFFFAOYSA-N 496.662 4.116 0 40 JIAB O=C(O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8448204 LOOKSXQWHUIKFN-IOBSORRCSA-N 462.505 4.056 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 8728185 NFGBDMWECHEUQC-CQSZACIVSA-N 489.395 4.455 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCCc1nc(-c2ccccc2)no1 8745108 BWBKIPXJTUJFLP-UHFFFAOYSA-N 498.605 4.271 0 40 JIAB CCOc1ccc(N2C(=O)C(=O)N(Cc3ccc(C(=O)Nc4ccccc4)cc3)C2=O)cc1OCC 8987954 TVIINAINGULMGB-UHFFFAOYSA-N 487.512 4.232 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)o2)cc1 9001624 HLHQWKYWRYHSLQ-UHFFFAOYSA-N 464.503 4.107 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nccn1Cc1ccccc1 9056387 OJYNEVDMIYYJDS-UHFFFAOYSA-N 484.647 4.145 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccco3)c2)c(F)c1F 9064828 BGYPCAVGNYDZHY-UHFFFAOYSA-N 467.400 4.224 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)c1cn(-c2ccccc2)nc1-c1cccs1 9128506 PPUIPKROAYQPOE-UHFFFAOYSA-N 450.589 4.441 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c1 9217337 OLQWEDPSDIUIKO-HSZRJFAPSA-N 468.579 4.043 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4cc(C)ccc4OC)C3)n2)c1 9222702 WNGXIKFHEDIQMF-OAHLLOKOSA-N 467.547 4.136 0 40 JIAB COc1cccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)c3ccccc3c2=O)c1 9327860 FNVKSMMZDORCLD-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)CCc3ccccc3)scc12 9381534 SYCOPHSCDJDNOK-UHFFFAOYSA-N 465.506 4.334 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390905 FPMZJPNJNMJGCP-UHFFFAOYSA-N 482.650 4.009 0 40 JIAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 9464296 AHCHAXIKPMYUOL-VGSWGCGISA-N 455.923 4.024 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCCCC5)cc4)C3=O)ccc2c1 9469192 NOCFWGAGDDUAAO-NDEPHWFRSA-N 486.572 4.244 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1Br 9544730 VZLIPGZSPZLQJM-UHFFFAOYSA-N 476.352 4.296 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 9669811 POAMRDNOENCNRS-INIZCTEOSA-N 459.593 4.430 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9729328 QYCASKVEWIDXBP-NRFANRHFSA-N 476.602 4.431 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9846498 UIQXKHSRIHIYJY-XMMPIXPASA-N 489.528 4.079 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)N[C@H]1CCCc2ccccc21 9884136 BYTGMUANGYGUBM-QFIPXVFZSA-N 488.927 4.491 0 40 JIAB Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1 10337406 RRNIMHWDMNDBFM-UHFFFAOYSA-N 459.568 4.297 0 40 JIAB COc1cc(C(=O)NCCCOc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 11086084 DOSSRMVDIAGZIX-UHFFFAOYSA-N 452.482 4.051 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 11197575 PPYXNOLPTLRVDJ-UHFFFAOYSA-N 484.662 4.357 0 40 JIAB CCCCN1C(=O)[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(=O)OC)=C1C 12419971 FCRNOMAEDDZJNS-SFHVURJKSA-N 467.271 4.114 0 40 JIAB CCCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 12474431 RBBWIRXXJXGPEA-UHFFFAOYSA-N 467.635 4.491 0 40 JIAB CC(C)CN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12564572 HFZBOBPRCPKAPD-OAQYLSRUSA-N 492.617 4.451 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccccc2)c1 12610392 AHWGSNBDZXDYBX-UHFFFAOYSA-N 493.539 4.368 0 40 JIAB COc1cc(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc(Cl)c1OC(C)C 12757970 PYDWSCQKMDNGLB-UHFFFAOYSA-N 484.984 4.452 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 12794698 SQUQRZPEPQTDEC-VWLOTQADSA-N 470.635 4.467 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13498981 RRTATDBJDPITGV-DEOSSOPVSA-N 466.630 4.310 0 40 JIAB CCn1c(SCc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)nnc1N1CCOCC1 14181152 DRSAVSNBQYSXBA-UHFFFAOYSA-N 476.606 4.288 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2ccc(-c3csc(C)n3)s2)C(C)C)cc1 14250909 SEYNCIUIQMPFAE-HXUWFJFHSA-N 463.650 4.108 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(N3C[C@@H](C)C[C@@H](C)C3)n2Cc2ccco2)cc1 14596063 BBPMHKUIJIGVBZ-CALCHBBNSA-N 467.595 4.335 0 40 JIAB O=S(=O)(CCc1nn2c(-c3ccc(Cl)cc3Cl)nnc2s1)c1ccc(F)cc1 15083079 WNJWZMSUFAJXJA-UHFFFAOYSA-N 457.339 4.315 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 15375520 DKGPSNCVYHUYQW-UHFFFAOYSA-N 476.023 4.157 0 40 JIAB Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1 16689533 KVUCBTIITIZUFS-LJQANCHMSA-N 475.599 4.238 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c1 16844957 UCRYQEPGHIRWSO-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3)CC2=O)c1 16902742 WLUJDPGWQIDWQX-IFMALSPDSA-N 471.557 4.314 0 40 JIAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(OC)cc1 18131732 WZDJEKLMDYYBCR-HXUWFJFHSA-N 450.988 4.404 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 19934389 IJDDZUYLOMABHY-UHFFFAOYSA-N 481.412 4.028 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 20106675 BYVZLSGJEDQACQ-UHFFFAOYSA-N 469.312 4.437 0 40 JIAB C[C@@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 22109009 QEGARMBREXOKIN-BMIGLBTASA-N 490.290 4.265 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)[C@@H]2c2cccs2)cc1 22186937 BHQVLUKOXVMKEI-IIBYNOLFSA-N 478.599 4.107 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)cs2)cc1 23935759 RZHVASFHBKEYLZ-UHFFFAOYSA-N 475.540 4.369 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2)cc1 29882453 NRCWITREFPIFOO-JTHBVZDNSA-N 454.617 4.363 0 40 JIAB Cc1nc2c(C(=O)N[C@@H](C)c3ccccc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616020 ACTGGCYLNIFXMW-YJBOKZPZSA-N 480.615 4.319 0 40 JIAB CC(=O)N1CCC(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)(c2ccccc2)CC1 32658571 HDGADVYNYCKGRC-UHFFFAOYSA-N 497.661 4.079 0 40 JIAB Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)nc12 33026275 YGPVCEOWJFXTCH-UHFFFAOYSA-N 473.526 4.374 0 40 JIAB O=c1cc(CSc2ccccc2NS(=O)(=O)c2ccc(F)c(F)c2)nc2ccccn12 33026324 NUEKCFGBFWGPOR-UHFFFAOYSA-N 459.499 4.066 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ncc(Cl)cc1Cl 33383317 KVJFYSKPTOJIPO-UHFFFAOYSA-N 474.300 4.092 0 40 JIAB CSc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 33746483 JSSVTGULVXPIKJ-CQSZACIVSA-N 476.601 4.455 0 40 JIAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)[C@@H](CC)Oc4ccccc4)cc3)nc2s1 41076601 CYNFRIRCFDAFNK-OAQYLSRUSA-N 478.574 4.479 0 40 JIAB Cc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1C 41086139 ARNPIZOBSQZUQN-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccncc2)Cc2cn(Cc3ccncc3)c3cccc1c23 49171648 BDSZJUVSYSYHGL-DQEYMECFSA-N 453.590 4.398 0 40 JIAB biogenic,in-vitro COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(OC)c4)c3)cc2)cc1 49421823 GBTYYYOUOJXMKA-UHFFFAOYSA-N 470.529 4.382 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)cc1 57316180 ZKXPSRAFNCDAGI-UHFFFAOYSA-N 454.333 4.434 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1Cl 67204731 JDKLGKLPGGFASP-UHFFFAOYSA-N 485.949 4.439 0 40 JIAB C[C@@H](CCC(O)(Cl)Cl)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 68569378 USXNWTLURUZXKT-GGIWZFLJSA-N 463.486 4.488 0 40 JIAB CN1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccccc2)CC1 78239478 YZPIUXWHTPJFRT-UHFFFAOYSA-N 463.651 4.157 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc(OC)c1OC 79109790 QYDZFXOQHFZNDY-HSZRJFAPSA-N 498.543 4.294 0 40 JIAB CSc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 89496613 UAYXUNGRTZMCCQ-UHFFFAOYSA-N 497.038 4.422 0 40 JIAB O=S(=O)(CCSc1nnc(NCc2ccccc2)s1)c1ccc(Br)cc1 89836576 MJOCMDPFBMTKLI-UHFFFAOYSA-N 470.439 4.479 0 40 JIAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12 100030110 BZCIYEZCJVMLRM-DXIQSLLYSA-N 475.408 4.211 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(S(=O)(=O)c6cccs6)CC5)(C4)C2)C3)cc1 105059254 PZJZDNJQTFZJNC-QJMPUOCTSA-N 484.687 4.428 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccccc1F 107785536 IHODATORIDLIBB-INIZCTEOSA-N 455.559 4.276 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107955272 JCWFDKLHHGZSSW-OAHLLOKOSA-N 488.013 4.111 0 40 JIAB COc1ccc(C(=O)Nc2ccc3sncc3c2)cc1S(=O)(=O)NCCc1ccccc1 222928803 UGNKIFGLKRQAEP-UHFFFAOYSA-N 467.572 4.078 0 40 JIAB CC(C)C(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223060764 AJGGWRSGXBDVEG-DEOSSOPVSA-N 458.558 4.328 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1 223797538 SSBXFEYHLJQORR-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224071434 ARQQRIAAKVYHPK-HSZRJFAPSA-N 452.595 4.157 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 224155320 XKLQWCJCESTWSS-OAHLLOKOSA-N 465.363 4.299 0 40 JIAB CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccccc1 224366694 YMMODHUTXGNIRQ-UHFFFAOYSA-N 474.557 4.351 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccccc1Cl 224480610 ADLSYPURUXMULZ-UHFFFAOYSA-N 460.939 4.217 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 224506513 CERNFAWJYLTTOM-DEOSSOPVSA-N 485.005 4.272 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1C 224715323 HPSWIHRUPDJKQA-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB C[C@H](CNC(=O)c1ccc(CN(c2c(F)cccc2F)S(C)(=O)=O)cc1)c1ccccc1 224888410 WQVLZVJXPAPPRU-QGZVFWFLSA-N 458.530 4.465 0 40 JIAB CC(C)Oc1cccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224911543 OZCMWAFCWUVHMZ-UHFFFAOYSA-N 496.629 4.387 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)n1 257205246 AYEQBHYQZOYQMW-HXUWFJFHSA-N 465.561 4.081 0 40 JIAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2cccn3nccc23)C1 257207969 BKCNQGNCNWLGHJ-OAQYLSRUSA-N 459.521 4.384 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3cncc4ccccc34)C2)cn1 257234033 GRVDFZSMOXGQSA-FQEVSTJZSA-N 454.530 4.457 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257288545 PUPNEXJTBXGJAI-IBGZPJMESA-N 462.937 4.035 0 40 JIAB COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccnc(-c4cnn(C)c4)c3)C2)n1 257316340 VFDWPVUNRXQSLO-IBGZPJMESA-N 470.533 4.093 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(C)nc2ccccc21 257330775 XPYFZYSQJHUMPD-DYXRGMLLSA-N 470.617 4.346 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)cc3)C(=O)[C@H]21 408659338 JHVUNVPLLBZQQW-BKMALILDSA-N 478.932 4.146 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408659837 KUIHFMBNDPHBEZ-HJNYFJLDSA-N 474.557 4.250 0 40 JIAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 408660544 AKBXMLRYCRWGRM-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408674472 ZPYCVZXIHKJMJH-BTECGJQVSA-N 488.584 4.496 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc2ccccc12 409022979 BBMXDLMXJHZBGU-UHFFFAOYSA-N 479.602 4.307 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409124441 AGNBCANMXGGCCF-MSOLQXFVSA-N 451.596 4.067 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)n1 409362912 SKGZREIFONQBDX-MRXNPFEDSA-N 479.031 4.091 0 40 JIAB COc1ccc(NC(SCc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377779 JUQWRDCYYKYWLV-UHFFFAOYSA-N 490.379 4.065 0 40 JIAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3C(=O)c3ccnc(N4CCOCC4)c3)n2)cc1 585261947 DEVQXKFIPGBFKL-QHCPKHFHSA-N 473.577 4.485 0 40 JIAB Cc1ccc(Cl)cc1N1CC[C@H](CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1 588246412 KTUVYYXPHQREFK-HXUWFJFHSA-N 490.995 4.154 0 40 JIAB CC(C)[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)c1nc2ccccc2n1C 604419573 HDAJMSDICDSRMF-BDYUSTAISA-N 493.567 4.202 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)cc1 902715 DOVZBOVWIUWHNT-QGZVFWFLSA-N 486.619 4.339 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)cc12 926945 GDYLFHPBWIJSFR-UHFFFAOYSA-N 456.594 4.491 0 40 JIAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)c5ccc6c(c5)OCCO6)nnc4c23)C1 929661 FJTQNWYWQPKLRV-LBPRGKRZSA-N 452.561 4.210 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1C 931908 HSPREBAMAYLTPH-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC 1224986 FWNDCSPVSXCMBX-UHFFFAOYSA-N 457.571 4.217 0 40 JIAB CCOc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1333578 UWUZVOUJVRYWTP-SANMLTNESA-N 487.535 4.340 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2ccccc2C1=O 1917077 DIMWGNAWZTWTMA-SFHVURJKSA-N 463.317 4.186 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CCCC4)cc1 2372582 RZNDTJONTMCKFK-UHFFFAOYSA-N 495.988 4.393 0 40 JIAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2421224 HAHNARCNZYLDKT-SFHVURJKSA-N 469.906 4.373 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC 2435204 FFYYRHGGKYDSAD-GTWFGUSFSA-N 496.588 4.042 0 40 JIAB COc1ccc(CCN(C)C(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1OC 2642830 NDWKESNOUYUMAV-CQSZACIVSA-N 470.349 4.022 0 40 JIAB O=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1ccccc1Cl 3223781 DSHXGDJSKANXCN-MXXWWZHRSA-N 457.913 4.389 0 40 JIAB COc1ccc2cc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2c1 3265795 VUZPJBPBEFWERW-UHFFFAOYSA-N 495.597 4.382 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(Nc3ccccc3F)s2)sc2c1CCCC2 3351460 UOTNXVYSZSFYMK-UHFFFAOYSA-N 463.585 4.191 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@H](CC)C(=O)N32)ccc1OC(C)=O 3636720 ZCEJQYIGDXIPJJ-UYAOXDASSA-N 460.552 4.001 0 40 JIAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccc(NC(C)=O)cc3)c(=O)n1C2 4237272 RBFRBTYKPVMYQG-AZUAARDMSA-N 472.545 4.134 0 40 JIAB biogenic,in-vitro Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2C[C@H]1C 6144405 MAAPCOYYGITHMD-QGZVFWFLSA-N 482.533 4.070 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1cccs1 8442095 OUTLCAHTPXEEGS-GFCCVEGCSA-N 472.621 4.191 0 40 JIAB COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc1OC 8843618 XKRAWZOATVXUNG-FQEVSTJZSA-N 474.355 4.350 0 40 JIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 8882018 IOWOUMKOSBOHIM-UHFFFAOYSA-N 458.587 4.427 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 8927004 SSHMUHGZRLMTMG-FQJHJXCSSA-N 472.541 4.012 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)[C@@]1(n2cncn2)Oc2ccc(Br)cc2[C@@H]1O 9183714 XYZIPVSZWPSWKE-DLBZAZTESA-N 455.095 4.009 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)C2)cc1 9198805 CJBICQLTNKXJBK-GOSISDBHSA-N 496.614 4.111 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9217169 WZODCJXOQSPVTC-UHFFFAOYSA-N 463.969 4.322 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1cccc(C(F)(F)F)c1 9492835 VWNWSGUSURUQHX-UHFFFAOYSA-N 481.474 4.420 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O 9494481 UURJPSNBHWLRIN-UHFFFAOYSA-N 477.948 4.400 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2c[nH]c3ccccc23)cc1 9540407 JFGSIRWRJPTQJL-XMMPIXPASA-N 490.629 4.046 0 40 JIAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(OC)cc4)n[nH]3)n2N)cc1 9541144 OWJIZQVWVLADCR-OAHLLOKOSA-N 477.594 4.302 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9580106 KQMOVEZQECWXFN-UHFFFAOYSA-N 486.977 4.045 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)cc2)cc1 9590831 GFAOXQISJGPJON-JOCHJYFZSA-N 471.509 4.302 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N4CCc5ccccc5C4)cc3)ccc12 9597088 AHCSFLMKRKFVHC-UHFFFAOYSA-N 483.520 4.422 0 40 JIAB CC[C@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNC(=O)c1ccccc1 9601411 NHZWXQIDPBHHMA-RUZDIDTESA-N 455.624 4.124 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccccc1F 9613349 NPHDYXHJWNIRFC-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB C[C@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccccc2S1 9716505 FHLYDRCZWJKZOP-KRWDZBQOSA-N 477.677 4.266 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(C)ccc32)cc1 9856959 IISUBWYOHHFPMU-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB O=C(CSc1ccccc1C(=O)Nc1ccnn1Cc1cccs1)NCc1ccco1 9988852 PPQNKXOTOKMLCM-UHFFFAOYSA-N 452.561 4.247 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 10111023 SWHZYRWAFDOABB-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10367713 YNMXZMZQPSGOEC-UHFFFAOYSA-N 490.940 4.484 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3sc(-c4ccsc4)nc3C)CC2)c(F)c1 11573279 AZEZPEJVWSHSGZ-UHFFFAOYSA-N 487.578 4.027 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 12409880 RARPAKZXYYCVQV-GOSISDBHSA-N 477.538 4.101 0 40 JIAB CCCCn1nnnc1Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 12613929 YXXVYHOJRPKAGU-UHFFFAOYSA-N 469.640 4.007 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1 12650308 CZHRNWMOMIXMPZ-UHFFFAOYSA-N 475.526 4.330 0 40 JIAB C[C@@H](NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)c1ccc2c(c1)OCO2 12697219 IFFSDVZJEBPMNF-CYBMUJFWSA-N 467.934 4.385 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccc(Br)cc2)n1C 12701049 OBFMGMUFWIONEY-OKILXGFUSA-N 453.406 4.038 0 40 JIAB C[C@H](NC(=O)COc1ccc(Br)cc1Br)c1ccc(-n2cncn2)cc1 12911939 XBHDIDFZBCJKPY-LBPRGKRZSA-N 480.160 4.049 0 40 JIAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc(OC(F)F)cc2)cs1 12993711 PUIUSJBFUBBSJY-UHFFFAOYSA-N 484.528 4.002 0 40 JIAB Cc1cc2cc(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498948 BSZGBEPOFXFTPC-XMMPIXPASA-N 466.630 4.218 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CNC(=O)c1ccco1 13506868 OEGZNVCZQJGDGY-SANMLTNESA-N 473.573 4.147 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 13514299 OTXXKBXVFOPTOF-MRXNPFEDSA-N 472.390 4.230 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 13632556 NJMPRGOSRGWNOV-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 13645347 QPNSTJPGMNGASZ-CBYYHRJHSA-N 486.618 4.397 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 13671646 SNBFNCAGCPVIBV-UHFFFAOYSA-N 458.923 4.204 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(CC)cc4)C3)s2)cc1 13944606 ZGYIZZPRDQSHBR-KRWDZBQOSA-N 463.563 4.222 0 40 JIAB Cc1cc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)c(C(C)C)cc1Cl 15506001 GKQTYXRBWPLSIE-NPMXOYFQSA-N 466.912 4.257 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 15996360 XNTOPXWHZWCKPS-QUMGSSFMSA-N 486.568 4.230 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@@H]2CCCN21 16012999 HOXQVKPXIPYTRW-UAKAABGRSA-N 470.356 4.041 0 40 JIAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2cc1OC 16047690 VMUVONGBFIGNCL-UHFFFAOYSA-N 497.598 4.387 0 40 JIAB COc1ccccc1C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(Cl)c1 17011927 XCCWWCBFZBIZLZ-UHFFFAOYSA-N 459.897 4.224 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 19856363 JAEJUKSPDSRWEQ-UHFFFAOYSA-N 484.599 4.338 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)c1 20020987 MQXYPQQEWZZWMG-INIZCTEOSA-N 474.966 4.406 0 40 JIAB O=S(=O)(c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)N1CCCc2ccccc21 20533686 AIMHJSLUBABNJW-UHFFFAOYSA-N 467.572 4.366 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)Nc1cccc(Cl)c1 20573988 DMQLQXKBCFOGEH-DEOSSOPVSA-N 481.936 4.397 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C2CC2)cc1 21650975 PSNUCLYAFMHQAV-RUZDIDTESA-N 453.542 4.058 0 40 JIAB CCOc1c(Cl)cc(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1OC 22064371 SVECQCWAWCWGCT-UHFFFAOYSA-N 481.983 4.495 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)CC1 22101798 WTYDTVIRHFIGOD-MRXNPFEDSA-N 491.679 4.472 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1 22271335 SJQWLEMPAYQRBY-XMMPIXPASA-N 452.576 4.230 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 22509587 NIWVHKZGWWEZLL-HXUWFJFHSA-N 453.004 4.327 0 40 JIAB CCCc1n[nH]c(Sc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)n1 23074432 KTVWRSRNUGVWGQ-UHFFFAOYSA-N 458.638 4.474 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccn4)CC3)c3ccccc3n2)cc1OC 23983790 XSKOAGYWKCEIDQ-UHFFFAOYSA-N 468.557 4.272 0 40 JIAB COCCOc1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)ccc1OC 25223171 DGRHVVXRKXLCHF-UHFFFAOYSA-N 492.500 4.052 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1 25784164 ADCVOXZLGWCLBO-AWEZNQCLSA-N 459.495 4.406 0 40 JIAB CCCCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)cc1OC 27563796 XVHBTGLUIXTKJN-QHCPKHFHSA-N 462.554 4.487 0 40 JIAB COc1ccccc1-n1c(COc2ccc(C)cc2)nnc1SCC(=O)NC1CCCC1 28047480 XICWANMKEOWNCY-UHFFFAOYSA-N 452.580 4.314 0 40 JIAB O=C(COc1ccc2ccccc2c1Br)NCc1ccc(CN2CCOCC2)cc1 29777328 WHVBHYYNSKYMLE-UHFFFAOYSA-N 469.379 4.130 0 40 JIAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)Nc1cccc(I)c1 32957660 CEGVXEBBWZUMAK-INIZCTEOSA-N 462.316 4.397 0 40 JIAB O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)Nc1ccc2c(c1)OCO2 33068302 CQTHQODHQUSBBE-UHFFFAOYSA-N 464.865 4.300 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)ncn2)cc1 33311935 OUJWHKQMJAAORY-UHFFFAOYSA-N 471.605 4.397 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4ccccc4c3)C2=O)cc(OC)c1OC 33757149 CQZLGIONIFDIDN-HYARGMPZSA-N 492.553 4.332 0 40 JIAB CN(c1ccccc1C(=O)NCc1ccc(CN2CCCCC2)cc1)S(=O)(=O)c1ccccc1 44874095 XNUYPSIPPWJUDY-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1 59490173 KQTARJREPQUKID-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB CCOC(=O)c1cc(NC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)ccc1Cl 62590128 QYQNVGCUNLAQKT-KPKJPENVSA-N 488.949 4.240 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(SC)c3)Oc3ccccc32)cc1 64986307 CQKJOMDOCKWZPJ-QFIPXVFZSA-N 470.572 4.012 0 40 JIAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)O2 64988598 XCIWVYLRDRBNDL-KRWDZBQOSA-N 462.877 4.223 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1cc(F)ccc1F 67318128 PLRNUOLCHPPQRA-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)cc1 71808811 LSZUYFRUUDDOQK-UHFFFAOYSA-N 464.499 4.047 0 40 JIAB COc1ccc(C2(C(=O)NCCn3ccc4ccc(Br)cc43)CCOCC2)cc1 72324949 AMDVBJSEZSVVBO-UHFFFAOYSA-N 457.368 4.277 0 40 JIAB biogenic COc1cc(C(C)=O)ccc1OCC(=O)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 89292136 CYJQNPQQPZJBKO-UHFFFAOYSA-N 465.377 4.364 0 40 JIAB COc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H](C)c3ccccc3)nnc12 89900716 UUVHIKTZWIUBCT-SFHVURJKSA-N 499.596 4.054 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4cccs4)[C@@H]3C2=O)cc1 95396965 GCEGBVWWMQCHPV-FKBYEOEOSA-N 462.527 4.284 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 107898112 AFXYBEWTFJCYPT-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB COC(=O)c1ccccc1NC(=O)/C(=C/c1c[nH]c2ccc(OC)cc12)NC(=O)c1ccccc1 215699308 LOFHYENXVQQDQH-OYKKKHCWSA-N 469.497 4.373 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br 222429937 OWHKPCCGGAOAGY-KRWDZBQOSA-N 461.400 4.423 0 40 JIAB CCOc1ccccc1N(CC(=O)NC(C)(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 222661898 GBALKGUHSRGJQX-UHFFFAOYSA-N 466.603 4.418 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1OC 223179294 QWVXJLCXEIZECN-XMMPIXPASA-N 460.574 4.159 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1C 223307582 DIAYUFXNEWQULP-AWEZNQCLSA-N 465.000 4.269 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 223983135 IAOFSMYJLUTHAH-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCC1CCCCC1 224566847 UVGXQMWGTMVVDB-UHFFFAOYSA-N 463.397 4.321 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1)S(C)(=O)=O 225013496 XVEVQCGHVFZTOA-UHFFFAOYSA-N 479.602 4.224 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225148688 RHHUQQMNVGCJSF-HSZRJFAPSA-N 457.574 4.442 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 225517710 PVONENDQJLLHOI-XMMPIXPASA-N 460.574 4.023 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226014905 NEMLDVDDGBLLBZ-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2cccc(OC)c2)Cc2ccccc2)cc1C 226061262 KMCBWMJTKGMHJW-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB Cc1cc(O)cc(=O)n1CCCC(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257202562 AMIYHMYAYPKYTA-HSZRJFAPSA-N 466.969 4.040 0 40 JIAB Cc1nc2cc(NC(=O)CN3[C@H](c4ccc(F)cc4)C[C@]4(C)NC(=O)CCCC[C@H]34)ccc2n1C 257203085 AOQFHBZAVQGCDO-DPZBCOQUSA-N 477.584 4.224 0 40 JIAB CCCc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)no1 257228400 FTRJNKFJTCNKNC-MBSDFSHPSA-N 457.546 4.079 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CCC4(CC3)CO[C@H](Cc3ccccn3)C4)c2)nc(C)n1 257252780 JWCYXNYECKHLJX-XMMPIXPASA-N 457.578 4.486 0 40 JIAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3Cc3ccnc(N4CCOCC4)n3)n2)cc1 257280167 OJTKPODZCFGVKO-HSZRJFAPSA-N 460.582 4.240 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCn2cccn2)CC[C@@H]1Oc1ccccc1 257287313 PPKFNDKLFARUSX-AHWVRZQESA-N 474.605 4.008 0 40 JIAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)COc4ccc(Cl)c(Cl)c4)CC3)CO2)O1 257294682 QVGPPFDBXPWXDC-TXTKFYIRSA-N 486.436 4.479 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cccc(F)c2C)c1 257331196 XRTVSODKFQLQQH-FXSPECFOSA-N 453.558 4.346 0 40 JIAB CCn1cc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)cn1 257336518 YOUYXEVOXYUMFN-UHFFFAOYSA-N 473.017 4.260 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 260770987 WCVCZBBAWKPFLL-OLZOCXBDSA-N 475.394 4.043 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)cc1Cl 408550838 FTEFGUBGMQTSEA-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CCOC(=O)c1sc(NC(=O)CN2CCc3ccccc3C2)c(C(=O)Nc2ccccc2)c1C 408556731 LGZXIXDKFCAFSZ-UHFFFAOYSA-N 477.586 4.482 0 40 JIAB CCOc1c(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)O)c2)cccc1OC 408564712 FCTGQVKPOUTYFQ-UHFFFAOYSA-N 490.556 4.476 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2C)c1 408596346 RQNVPVNUFSYATI-UHFFFAOYSA-N 468.579 4.309 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 408670877 XKSXHQFKHRJTPF-UHFFFAOYSA-N 490.126 4.387 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCc1ccc(Cl)cc1 408675649 KEYSASIPSJBSPN-UHFFFAOYSA-N 462.930 4.284 0 40 JIAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409061157 WIEKXXFGKZCFSY-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(O)c2)C1=O)Nc1ccc(Br)c(Cl)c1 409209287 IPDJQDZWQOCKQZ-VIZOYTHASA-N 467.728 4.483 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1OCc1cccc(C(=O)O)c1 409233546 GGVDXPHVMDWHGQ-KGENOOAVSA-N 458.470 4.065 0 40 JIAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 519075049 JRCMKOCSAYIEGN-OYHORMKUSA-N 452.620 4.181 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCCn1ccnc1 585271233 LVRLNRGGAZRAIN-MUUNZHRXSA-N 479.621 4.465 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc43)cc2c1 1224743 RHFLWABBLWEIEO-XMMPIXPASA-N 456.550 4.181 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccncc1 1376220 JUQVIHUIUHYTEC-HHHXNRCGSA-N 494.555 4.073 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)cc1Cl 2323107 NGIQOJDPORMWQJ-UHFFFAOYSA-N 458.758 4.359 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N 2393415 LFIDFIPIESWWAW-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)N(C)c3ccccc3)n2Cc2ccco2)cc1 2635609 LRRUTCSOGJARMK-UHFFFAOYSA-N 464.547 4.262 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1 2691415 VJCMOOYBTGAVRD-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB O=C(CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)OCc1c(Cl)cccc1Cl 3266252 AVFFXPUYWYJOJW-UHFFFAOYSA-N 456.269 4.424 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(O)c(OC)c2)sc2c1CC[C@@H](C)C2 3294420 RTIVJWXLCYDCSI-LMSYVIICSA-N 487.574 4.347 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl 3511411 FJKKEKQNZNJTNQ-UHFFFAOYSA-N 467.971 4.329 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccccc1F 8595658 DCJWWRCCVAIZQJ-DEOSSOPVSA-N 483.471 4.022 0 40 JIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 8604817 UUJVXTQIBAALMH-UHFFFAOYSA-N 458.605 4.206 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8612090 WBFDNGZJVYBCCW-QGZVFWFLSA-N 482.071 4.369 0 40 JIAB Cc1cc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1C 8915626 GLTPMHRGUXPZAQ-OAQYLSRUSA-N 467.587 4.363 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cnn(-c3ccccc3)c2)c1 8942177 NCXJRDYAKOYGIU-UHFFFAOYSA-N 495.004 4.276 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)CC2)c1C 9130941 PTAXQVPZSOLHPC-UHFFFAOYSA-N 463.603 4.091 0 40 JIAB O=C(CSc1nnnn1-c1ccccc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 9168111 CWOKSCFTMBMOQU-JXMROGBWSA-N 485.569 4.272 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(CC)cc1 9232141 IHYZXAZPDZZLAY-UHFFFAOYSA-N 453.276 4.082 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9284409 WIWDCBXJAOJMCG-SFHVURJKSA-N 486.569 4.360 0 40 JIAB CC(=O)c1cccc(N2C(SCc3cccc4ccccc34)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9305465 NENVZDWEKDPFCR-PKTZIBPZSA-N 450.585 4.317 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(OCc2ccccc2)cc1 9356106 SWOSBMQHZFXXDF-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)NCC(=O)Nc3cccc(C)c3C)n2Cc2ccco2)c1 9464861 BVOBCFBDSREHNI-UHFFFAOYSA-N 489.601 4.359 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1 9469311 YQZHZMSDEBLVMR-KKSFZXQISA-N 474.945 4.115 0 40 JIAB Cc1ccc(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1S(=O)(=O)N1CCCCC1 9516230 QIIRNBUJZQABML-ACCUITESSA-N 495.645 4.060 0 40 JIAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@H](C)O1 9519902 BSVRGDAEYJSVMP-IRXDYDNUSA-N 494.535 4.270 0 40 JIAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)s1 9632350 ITGXIIYMULLDEQ-UHFFFAOYSA-N 489.648 4.105 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)CCOc2ccccc2C)cc1 9712470 NDQYLTIZSAXLMT-UHFFFAOYSA-N 462.502 4.207 0 40 JIAB CN(C)CCCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCC2 9745925 SPIVTTFTKKDJLP-UHFFFAOYSA-N 488.963 4.087 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1Cl 9857074 HSVICCYDFRFTGD-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904519 OZFFNOPFJVICKM-XMMPIXPASA-N 461.543 4.390 0 40 JIAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(C(=O)Nc2ccccc2)CC1 9914398 FGPINUSWHQUVDD-SDNWHVSQSA-N 481.556 4.303 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 9996037 UXKXSYZLQKHLDD-UHFFFAOYSA-N 453.546 4.321 0 40 JIAB CC(C)[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 10031600 VZKYCLXPTDQBFH-RUZDIDTESA-N 451.592 4.437 0 40 JIAB COc1cc(/C=C/C(=O)OCc2ncc(Cl)n2C)ccc1OS(=O)(=O)c1cc(C)ccc1C 10125517 ROUMWVGPZXCKQH-CSKARUKUSA-N 490.965 4.223 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1ccc(Br)cc1 11614492 BVYIRQFZZKHIAT-FQEVSTJZSA-N 471.351 4.061 0 40 JIAB CCCc1cc(=O)oc2cc(C)cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12 11866792 UXDBKJTVCMQOBS-KKSFZXQISA-N 476.529 4.115 0 40 JIAB biogenic COc1cc2c(cc1OC)CN(C(=O)c1sc(-c3cc(OC)c(OC)c(OC)c3)nc1C)CC2 12322357 YLTLKPYIOKCRJF-UHFFFAOYSA-N 484.574 4.360 0 40 JIAB biogenic CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccncc4)n3-c3ccc(Cl)cc3)ccc21 12558345 ZDNBCCYCVXKHHH-UHFFFAOYSA-N 475.961 4.477 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H]2c4ccccc4OC[C@]2(C)CS3)cc1 12583073 SKQPUMUIUOAOJU-CJFMBICVSA-N 496.610 4.362 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cc3c(cc1C(C)=O)OCO3)CC2 12800479 ATUHASHEBFKDOI-SANMLTNESA-N 494.569 4.283 0 40 JIAB COc1cc(/C=C/C(=O)OCC[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)ccc1O 12854821 PKEHZAPDTRGBGE-FWRIEMNASA-N 481.570 4.376 0 40 JIAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3ccccc3F)C(=O)N1CCc1c2[nH]c2ccccc12 12866099 BWOSAEJZBCSGRN-NDEPHWFRSA-N 482.515 4.477 0 40 JIAB biogenic CCOc1ccc(NC(=O)COc2ccc(C)cc2Br)cc1S(=O)(=O)N(CC)CC 12874827 CSFJOLTYOVYZOD-UHFFFAOYSA-N 499.427 4.204 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCn1nc(-c2cccs2)oc1=O 13114859 MHDYWQHGCQYKBH-UHFFFAOYSA-N 485.569 4.466 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C[C@@H]1COc2ccccc2O1 13128981 JFNAGJDVYYDJJG-OAHLLOKOSA-N 474.307 4.340 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccccc4)n12)CC[C@H](C)C3 13499761 FDQJWIUWMBEKND-AWEZNQCLSA-N 451.621 4.435 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13506839 NFHXLONQMYWENJ-AREMUKBSSA-N 473.573 4.405 0 40 JIAB CC[C@@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 13844160 SATGJAHDUQAKKB-MRXNPFEDSA-N 453.593 4.087 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CNC(=O)c3cccc(Br)c3)cc2)cc1 14113389 ADZZPEQTDRDKPE-UHFFFAOYSA-N 482.334 4.079 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2Cc2cccs2)cc1 14129352 SVRQZPIDIGAKOR-JOCHJYFZSA-N 490.614 4.262 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 14158024 GHKLVAVMLMGUTM-OYLFLEFRSA-N 469.563 4.031 0 40 JIAB Cc1cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)c(C)n1Cc1ccc2c(c1)OCO2 14184823 UPBYOWZOXVOKLF-YOFSQIOKSA-N 451.519 4.003 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc4ccccc34)CC2)cc1 14240385 HCKLJQFGIOTXEH-SFHVURJKSA-N 464.587 4.321 0 40 JIAB Brc1ccc(-n2nnnc2CC2N(c3ccccc3)CCN2c2ccccc2)cc1 16488999 VMAVQAFBOILUFP-UHFFFAOYSA-N 461.367 4.320 0 40 JIAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1cnccn1 16713372 HIYWVMSJVYKTIP-UHFFFAOYSA-N 462.379 4.041 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 16903055 CQIRJEFNESPONS-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cccc(Cl)c1 17150023 NJSHBZWYLICQLM-UHFFFAOYSA-N 480.970 4.421 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 18049682 NAXSGSBWRUTDBC-UHFFFAOYSA-N 480.446 4.334 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cc(Cl)cc(Cl)c1 19856038 WNSNVEUTADXIPT-UHFFFAOYSA-N 470.147 4.300 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCC[C@H](C)C2)cc1 20381776 VSYURXSJRDURHD-INIZCTEOSA-N 456.564 4.330 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1 20480944 OHFBTCRIUYHARG-XZOQPEGZSA-N 470.978 4.081 0 40 JIAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3cc(OC)cc(OC)c3)N2C1=O 21936304 AHOVLKSRKYVJJL-VBKZILBWSA-N 466.563 4.223 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)CC1 25834870 HRUCHXLQOONCLJ-KRWDZBQOSA-N 497.592 4.116 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1 26096413 XZHACPHNWPNSTN-UHFFFAOYSA-N 482.989 4.154 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCCC1 26114847 XAGCOGWBCMPTII-UHFFFAOYSA-N 458.649 4.288 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 29979158 ZFVJABGLQNZHSL-SANMLTNESA-N 488.569 4.073 0 40 JIAB CCN(CC)CCOc1ccccc1CNC(=O)c1csc(-c2cccc(OC)c2OC)n1 32933068 JEHCQEZIWOIYOC-UHFFFAOYSA-N 469.607 4.478 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)o1)Nc1cc(Br)ccc1Br 33392879 ISQSVUMLJWGPNF-UHFFFAOYSA-N 470.146 4.387 0 40 JIAB COc1cc(NC(=O)C2(N(C=O)C[C@@H]3CCCN4CCCC[C@@H]34)CCCCC2)cc(OC)c1 33435677 JLPYNQCQUQSIHQ-RDPSFJRHSA-N 457.615 4.068 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 34896298 SWIKMMFFIIJRSK-FLFXDLLNSA-N 470.356 4.041 0 40 JIAB C[C@@H](SCC(=O)Nc1cccc(Br)c1)c1nc(N)nc(Nc2ccccc2)n1 36395540 WEVHNLVCFZHUDH-GFCCVEGCSA-N 459.373 4.393 0 40 JIAB CCCN(CC(=O)Nc1ccccc1OC)C(=O)C1=Cc2cc(Br)ccc2OC1 40039301 NTROIXKZRRNIEU-UHFFFAOYSA-N 459.340 4.111 0 40 JIAB CCOCCCn1c(=O)[nH]c(=O)c2c(N)c(C(=O)c3ccc(C4CCCCC4)cc3)sc21 40050008 ADYNGEAJJZUNRE-UHFFFAOYSA-N 455.580 4.039 0 40 JIAB C[C@H](c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)C1CC1 40155719 CKEQTJGSBULMPK-OAHLLOKOSA-N 469.529 4.120 0 40 JIAB COc1ccc(CCn2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1OC 40395980 DEGYGWZLBLJAIU-UHFFFAOYSA-N 475.936 4.328 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)c(F)c1 40399585 BLRYDVFHAPCLAV-NSHDSACASA-N 476.295 4.332 0 40 JIAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399698 PMEWBOBCDCXMES-GFCCVEGCSA-N 462.268 4.024 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)cc(=O)n2o1 41089610 BWFMRAFUBVMOIW-UHFFFAOYSA-N 475.545 4.416 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67236979 ZKUTVWYHGNTMNP-UHFFFAOYSA-N 476.558 4.238 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCCCc1ccccc1 67289118 XUYJOQSEEYGXME-UHFFFAOYSA-N 493.361 4.077 0 40 JIAB CC(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)c2)n1 71768506 OKBMNZKXSSOLEH-UHFFFAOYSA-N 456.428 4.390 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2F)C1 72314536 WFBIDEKIMDWAPU-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115322 NMHRLYPUHNLEGG-SFHVURJKSA-N 474.465 4.353 0 40 JIAB biogenic COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c1=O)CC2 100797004 KNCQWONQTIZHHT-RBTNQOKQSA-N 482.621 4.322 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)c1 103530759 HYEFXUCUMRPYIG-NFGXINMFSA-N 494.547 4.098 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(OC)cc1 222525146 GIGFWZBDQURDAU-AREMUKBSSA-N 478.564 4.379 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223045989 QFRGRKBQOKAAHZ-FQEVSTJZSA-N 461.400 4.307 0 40 JIAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223391957 ULAQSQUIUPCWKB-VWLOTQADSA-N 466.965 4.416 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1 223974617 XTMWRZBYTDHFEQ-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 224120047 XEMCTLRAHQLJSP-OAHLLOKOSA-N 465.363 4.299 0 40 JIAB CCOc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1CN(C)S(=O)(=O)c1ccccc1 224810098 MALHQJWABLFHGP-IBGZPJMESA-N 452.576 4.397 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225791346 MSXGIJUBDPVQQT-IBGZPJMESA-N 458.609 4.314 0 40 JIAB CN(C(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 226016842 URTDQEGXSUUPSA-UHFFFAOYSA-N 473.392 4.303 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 226086654 PXBIEBINSQYCCC-HNNXBMFYSA-N 483.428 4.414 0 40 JIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O 256027808 CWRUSNWTDBNMSG-KSSFIOAISA-N 472.563 4.170 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 256055317 BSAGTKGJHCSTKJ-UOUVBWGTSA-N 474.607 4.423 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCn4nnc5ccccc54)CC3)C[C@@H]21 257267314 MGTGFGMNPWMWEU-NBGIEHNGSA-N 460.578 4.379 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cccc(-c4cncnc4)n3)CC2)n1 257281073 ONMHSAKEBSZTIG-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1 257294744 QVNAIFBCTQFMLA-CQSZACIVSA-N 483.541 4.491 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 260798322 RVQYTHADQBAPOJ-YJBOKZPZSA-N 469.003 4.088 0 40 JIAB Cc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408545920 BNMLWFPVCQWYNR-UHFFFAOYSA-N 454.979 4.429 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cc(C)cc2C)CC1 408561682 VBQHVVCTFVIHEW-UHFFFAOYSA-N 450.988 4.313 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Cl)c2)C1 408593897 QMYNKBSGKFSFDX-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408594004 RLMQLTZCWAGGMF-UHFFFAOYSA-N 488.949 4.335 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc3ccccc23)n1C 408596386 RYRAEPNPGYWDHT-UHFFFAOYSA-N 462.531 4.065 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408637175 GMLHBTQTGDAJIZ-GHTZIAJQSA-N 481.545 4.210 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408643352 RHPPUIBQGNJLNK-YSWUJHBYSA-N 492.959 4.142 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408658690 VETJDDDVPNNRLD-UXHICEINSA-N 454.885 4.061 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1C 408669265 NYOASMPYPWCTHP-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2cc(OC)c(OC)c(OC)c2)OC1=O 409191671 KIIJIORVFQUFMA-DHDCSXOGSA-N 490.306 4.135 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CCOC)C2=O)ccc1OCC(=O)Nc1ccccc1C 409218710 XRBFWENYJUNMQU-STZFKDTASA-N 470.547 4.094 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 409241435 NGUMVHNJASYQKT-FOWTUZBSSA-N 468.316 4.155 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O 409245345 RGCDQEKJGOOFDR-BUVRLJJBSA-N 473.504 4.499 0 40 JIAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409346378 LHUKJAUMTOFAOZ-UHFFFAOYSA-N 468.579 4.193 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Cc1ccc(Cl)cc1 409392620 SEVMGNKSMMHNDX-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@H]4CCOc5c(Cl)cccc54)CC3)cc2NC1=O 589766541 VLHRCJQVYNFPJT-KUHUBIRLSA-N 483.952 4.188 0 40 JIAB Cc1ccc(CN2CCC3(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1 643581676 PUINFNSJFOKWDB-NOZRDPDXSA-N 471.686 4.203 0 40 JIAB Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)nn1-c1ccccc1 1637550049 AYTDUQOQIMDKGV-UHFFFAOYSA-N 450.495 4.373 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C 687495 LNDDTAKNOUFBBX-CQSZACIVSA-N 457.987 4.253 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 687497 ORDAOUVROSGFRL-CQSZACIVSA-N 473.986 4.089 0 40 JIAB COc1ccc(CCn2c(SCC(=O)Nc3ccccc3)nc3ccccc3c2=O)cc1OC 908348 NXPUJQZFFLSVFT-UHFFFAOYSA-N 475.570 4.387 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 921492 YGUPOXNMVYDLGW-VWLOTQADSA-N 476.552 4.457 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(SC)c2)cc1 1104725 YOQPTQUORJEANC-UHFFFAOYSA-N 470.616 4.289 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 2078149 DKOVIQGHZJNUQZ-OLJONYEBSA-N 488.337 4.376 0 40 JIAB COc1cccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3cccc(OC)c3)C2=O)c1 2103644 WHNOEHMLGKVSNU-LSYYVWMOSA-N 481.552 4.070 0 40 JIAB biogenic CCOC(CSc1nnc2c3c4c(sc3nc(SC)n12)COC(C)(C)C4)OCC 2233102 PMLAMCVWBQJEDA-UHFFFAOYSA-N 454.643 4.403 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2cccc(Br)c2)N1C[C@@H]1CCCO1 2420340 RLIAFSPAXGIAEH-HNAYVOBHSA-N 458.283 4.419 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OC 2435356 MVHYBXCEMYCYRS-QGZVFWFLSA-N 455.879 4.065 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1C 2655260 FHODOWVMBQFRJV-OAHLLOKOSA-N 480.608 4.057 0 40 JIAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)C1=COCCO1 2657399 GMFUVBAVABLMPX-UHFFFAOYSA-N 470.934 4.428 0 40 JIAB CC(C)NC(=O)NC(=O)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 3276630 SLHDSHSOSSPLGG-UHFFFAOYSA-N 470.323 4.055 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c2ccccc2N1 3293085 LBNLSRLEUKKNQJ-UHFFFAOYSA-N 461.572 4.132 0 40 JIAB C[C@@H]1[C@H](c2ccccc2)OCCN1C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 4774100 SBSLEILIJQINBR-XMSQKQJNSA-N 459.637 4.020 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCC(C)CC3)cc2c1 6196938 FOGIOHFDPDHQPP-HSZRJFAPSA-N 450.587 4.240 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 6407135 ZMADLFVUPJFHED-UHFFFAOYSA-N 482.583 4.060 0 40 JIAB COc1cc(NC(=S)NC(=O)COc2ccccc2C)ccc1NC(=O)c1cccs1 8831388 SVEYIFTUYFBVOG-UHFFFAOYSA-N 455.561 4.209 0 40 JIAB CC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8831617 GDMWIZPDGDBYQV-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc(OC)c1OC 8869917 MALIEEUJUIHIAJ-IBGZPJMESA-N 494.382 4.062 0 40 JIAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(Br)ccc1Cl 8921138 JZMQDUOVFHXRBM-KRWDZBQOSA-N 482.758 4.422 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)c(C)c1 9275052 DIWBUSURWONECC-KRWDZBQOSA-N 454.552 4.169 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc3c(s2)CCCC3)c1 9283557 WBHPPGVSBRQHCY-UHFFFAOYSA-N 485.027 4.106 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2COc2ccccc2)CC1 9376002 SOYNGNPCCIDHHJ-UHFFFAOYSA-N 458.514 4.485 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccccc1 9494101 XROCLNUPDLVFAJ-OAQYLSRUSA-N 477.630 4.121 0 40 JIAB Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(Cl)cc1 9518158 SZFPAYBYEMIQCI-UHFFFAOYSA-N 498.779 4.295 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1)NC1CCCCC1 9723172 AUGOWHRRUIZNAN-UHFFFAOYSA-N 493.029 4.432 0 40 JIAB COc1cc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 9934728 OOTDCJPFQKKLND-SANMLTNESA-N 481.556 4.471 0 40 JIAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 9967544 PJNKXBGIGQPBTJ-LBPRGKRZSA-N 454.943 4.005 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2)c2ccccc23)c1 10272449 HBHSBFMEVOAZOT-SANMLTNESA-N 457.555 4.222 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O 10284408 DQYKSADWNSRSAL-UHFFFAOYSA-N 466.632 4.345 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccco1 12526396 NRSUJRVPANADNJ-IBGZPJMESA-N 481.496 4.132 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 12552377 HMQGKINGNUGCJG-UHFFFAOYSA-N 466.559 4.229 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)CC)c2)cc1Br 12604508 MBMUXEUZAUNCFP-CYBMUJFWSA-N 455.374 4.177 0 40 JIAB O=C(CSc1nnc2sc3ccccc3n12)N1CCN(Cc2ccc(Cl)s2)CC1 12641977 XDAPAGYSRNPTNT-UHFFFAOYSA-N 464.041 4.095 0 40 JIAB CCc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1cccc(F)c1 12766536 VRYJUTHAUGAJRJ-UHFFFAOYSA-N 497.592 4.219 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)Cc2ccco2)cc1 12780040 RKZFYLOIZBIBTH-UHFFFAOYSA-N 481.343 4.319 0 40 JIAB CCOC(=O)c1cc2cc(C(=O)Nc3ccc(OCC)c(S(=O)(=O)N(CC)CC)c3)ccc2[nH]1 12907198 RCIAWNCDPVLWJO-UHFFFAOYSA-N 487.578 4.026 0 40 JIAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1=O 12932814 ZSMOAOYHRVUACI-MUUNZHRXSA-N 499.498 4.395 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4cc(OC)c(OC)cc4C3)nc12 13071993 GXCOFQPJUQZVMG-UHFFFAOYSA-N 479.606 4.013 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12 13085723 LEMRELGEENMTNL-IRXDYDNUSA-N 494.596 4.343 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N(C)Cc3cnn(C)c3C)n2)cc1 13450727 SGBOOPWUKAUURK-UHFFFAOYSA-N 479.528 4.354 0 40 JIAB COc1ccc(-c2noc(CN(C(=O)COc3ccccc3OC)C3CCCCC3)n2)cc1 13517779 RUSYVGLPBIFOFF-UHFFFAOYSA-N 451.523 4.494 0 40 JIAB O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCc2ccccc2C1 13687733 NUTBKUDHANCALK-UHFFFAOYSA-N 467.547 4.435 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 14009306 LQIKQMYQSUBLAW-BKUYFWCQSA-N 458.470 4.065 0 40 JIAB Cc1ccccc1-c1noc(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)n1 14094928 GHSKQUWDMAJXNG-UHFFFAOYSA-N 452.514 4.321 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 14254455 WOAOCKICDMKURQ-UHFFFAOYSA-N 499.643 4.085 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC2CC2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414749 GCDMQJJNKFQSMR-UHFFFAOYSA-N 455.407 4.388 0 40 JIAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCc2sccc2[C@@H]1c1cccs1 15512707 SWDBPWZPCOQIRB-HTAPYJJXSA-N 488.656 4.055 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CNCc2ccco2)sc2c1CCC2 15946678 LJCSJPMAJDXOKF-UHFFFAOYSA-N 459.955 4.472 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 16953684 NCKYGOADWOUNEG-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1 20009444 NYSRHEWGNMPFAP-UTKZUKDTSA-N 472.994 4.116 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 20020201 NJCGPHMHYKXAPS-SFHVURJKSA-N 454.548 4.061 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(CC)cc23)CC1 20380845 BXJWNKCPWFOVNW-UHFFFAOYSA-N 452.576 4.410 0 40 JIAB COc1ccc(CC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1OC 21689154 FBYMUMVXOBQQGP-UHFFFAOYSA-N 472.010 4.368 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(-c4nc(-c5ccccc5)no4)c3)CC2=O)cc1 21792251 OJMMWKVXDHLNAZ-LJQANCHMSA-N 454.486 4.404 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 21797776 CPBZWIBSYGWYAD-UHFFFAOYSA-N 463.563 4.415 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 22429283 SCCVMTARPANDGH-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COC(=O)C1=C(C)N[C@@H]2S/C(=C\c3ccc(O)cc3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22756278 AEBDQLAIOVWXFQ-CBYVGAAESA-N 496.585 4.179 0 40 JIAB CCOc1cc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)s2)cc(OCC)c1OCC 23222220 DIGIIYQHBUPHKL-UHFFFAOYSA-N 455.960 4.413 0 40 JIAB O=C(CCc1nnc(-c2ccccc2)o1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24920555 HPAWEWCZQYGUET-UHFFFAOYSA-N 477.565 4.276 0 40 JIAB CC[C@H](Oc1ccccc1F)C(=O)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 28228623 FGBGQSFPKSTLTN-REWPJTCUSA-N 455.551 4.352 0 40 JIAB Cc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 30756600 NXVZWWRVGSKZDE-QGZVFWFLSA-N 456.593 4.322 0 40 JIAB CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 32074417 TXWODPKTXYUIBI-QFIPXVFZSA-N 475.376 4.377 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 32127885 ZROUNAJGFUFVEC-UHFFFAOYSA-N 470.620 4.439 0 40 JIAB Cc1ccc(-n2c(SCc3ccc(S(=O)(=O)N4CCCC4)o3)nc3ccccc3c2=O)cc1 32931590 JRWMWHDQYPGOLU-UHFFFAOYSA-N 481.599 4.364 0 40 JIAB CN(CC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)Cc1nc2ccccc2c(=O)[nH]1 34889416 PZINYJZIHKQWDF-UHFFFAOYSA-N 486.597 4.165 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 35363422 WPMRKKIBYJMNEZ-UHFFFAOYSA-N 488.537 4.076 0 40 JIAB Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)c(=O)c2c1cnn2C(C)(C)C 35589853 VVJJKJBJQLJFPV-HXUWFJFHSA-N 492.580 4.235 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 36386764 AUKQXFDZQMHOGU-UHFFFAOYSA-N 493.629 4.199 0 40 JIAB COc1cccc([C@@H](NC(=O)CSc2nccn2-c2ccc(C)c(C)c2)c2nccn2C)c1 36394363 PUPMTCUTKNATQN-HSZRJFAPSA-N 461.591 4.229 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1 36396972 CYBVIBFRHPNPSP-OAHLLOKOSA-N 452.960 4.141 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(C)cc4)CC3)c3c(C)noc3n2)cc1 36614243 GBYCVZAONDOEPJ-UHFFFAOYSA-N 456.546 4.473 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2Cl)c(OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089816 QPKSUGWVMLOQDD-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(Cl)c(OC)cc3OC)c2c1=O 48989647 FCPUTHDRMXHYPO-UHFFFAOYSA-N 466.925 4.194 0 40 JIAB COC(=O)c1cc(Cl)ccc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 51357474 BYWCJEVSYZKOFO-UHFFFAOYSA-N 459.955 4.223 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2cccc(C)c2)n1 61997057 MAVPLLTUUMXKHR-INIZCTEOSA-N 453.033 4.431 0 40 JIAB COC(=O)CCCNC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1 62715764 IDQKRBIYWOWIOU-XYOKQWHBSA-N 462.340 4.119 0 40 JIAB Cc1cccc(-c2nnc([C@@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)c1 62734753 VKSLLMZUKIFQPZ-GOSISDBHSA-N 476.968 4.128 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)cc1 64198077 XBZFWBUPXLINMY-XCUDZRBYSA-N 477.564 4.318 0 40 JIAB biogenic COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc(OC)c1OC 67689893 IUOKCLXRPDFKQP-UHFFFAOYSA-N 477.608 4.261 0 40 JIAB COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 68250882 GBUDRABUNBYJKG-WWAWLHJKSA-N 492.583 4.381 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 102759655 HCHROLJAJNGXMU-UBFVSLLYSA-N 476.504 4.280 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 111472296 YRDMTALYOCQWMN-DLBLZJNESA-N 469.566 4.084 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1I 222936462 LOPKWPDEOCPECO-CYBMUJFWSA-N 471.360 4.218 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224332462 RGWTWSBMUNEFOQ-NRFANRHFSA-N 463.965 4.397 0 40 JIAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 224359304 SAIPFCQNRKYPRG-UHFFFAOYSA-N 497.032 4.169 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)CC(C)(C)C)Oc3cc(C)ccc32)cc1 224518726 WISWWSBOGOIWKC-QFIPXVFZSA-N 474.623 4.291 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)s1 225748622 WZMFZKHUAWFNEZ-UHFFFAOYSA-N 476.649 4.437 0 40 JIAB COC(=O)c1ccc(C)c(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225825646 OOTHBZMNGCKRQP-UHFFFAOYSA-N 461.341 4.081 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(C)cc2)cc1OC 225868073 YQZGIKKMSTXTFZ-UHFFFAOYSA-N 496.629 4.345 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C[C@H]2CCCO2)c2nc3c(C)cccc3s2)cc1 248025296 NSTGQAWRXNYGIL-CTNGQTDRSA-N 499.658 4.278 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)n1 257236345 HBSTXNVAXOZXLC-OAQYLSRUSA-N 459.941 4.327 0 40 JIAB CCCOc1ccccc1-c1cc(C(=O)N2C[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3C(C)=O)[nH]n1 257251358 JQKQNXAHMQHFHX-DLTDCEFJSA-N 450.583 4.260 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCC[C@H]3C)n2)o1 260707708 BDRZNTHSFVGDCC-CQSZACIVSA-N 455.613 4.185 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 260761169 FSEFFWHMVDQBLN-GOSISDBHSA-N 495.026 4.441 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 260924399 HNDXOKJGFLDNMV-ZWKOTPCHSA-N 462.612 4.168 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408610262 OPQYGBUHLUMWAE-UHFFFAOYSA-N 485.993 4.171 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccc(F)cc2)cc1 408630910 XVHUADUDKZLPMZ-UHFFFAOYSA-N 472.538 4.456 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408639439 WXZPZTZTYUILTO-LPHOPBHVSA-N 471.937 4.464 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408640163 ANRHGEXAXAGIME-FRMGNDQPSA-N 482.964 4.398 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 408713743 RNLYZJIYLXNHIK-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C1=O 409048730 SVOUIUAVPGXDPB-BTAWCLGRSA-N 472.357 4.234 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 409056887 FDCIBOIQUKNFHL-VNILXRMASA-O 457.312 4.149 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C2=O)c1 409103611 DMFRXPXUIDMRMA-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 409145624 RGDPUPLVUYLPDC-UHFFFAOYSA-N 484.021 4.269 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 409313124 HHGHPJDPAJNYIA-SFHVURJKSA-N 482.558 4.367 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 409332278 CXWDHRTZMKELOX-QKSFETHESA-N 490.625 4.320 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409358272 LBFUTEUQUNZGOM-LBPRGKRZSA-N 487.010 4.300 0 40 JIAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(Cl)cc1 409377908 KJWWEMBOTRYDRY-INIZCTEOSA-N 477.746 4.256 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1cccc(F)c1 409383538 ZQBWPYMHMPCSKR-HMAPJEAMSA-N 484.549 4.462 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409389985 SDMGVCBKJCYDAF-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB Cc1ccc(CC(=O)NC[C@@H]2CC[C@H]3CN(C(=O)c4ccccc4)c4ccccc4CN23)cc1 585110195 VNZBCIQMHIIRAD-UIOOFZCWSA-N 453.586 4.347 0 40 JIAB O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1cccc(COCc2ccccc2)c1 591136138 SPVUGVXXOJHSKL-UHFFFAOYSA-N 492.519 4.017 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(-c3ccccc3C(=O)O)o1)c1cn(C)c3cccc(c13)N2 604405315 QWGOZSVCDBTHKC-DEOSSOPVSA-N 467.481 4.337 0 40 JIAB biogenic O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(F)cc1)C2 643559312 DTFOKATXANZGFH-SANMLTNESA-N 454.542 4.196 0 40 JIAB Cc1cc(C[C@H]2COCCN(CCO)C2)cnc1Nc1ncc(-c2ccc(Cl)cc2)s1 2037853964 BANNPPQBNZOGLV-GOSISDBHSA-N 459.015 4.394 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3n2)cc1 674153 LMQVACPEALDOMF-UHFFFAOYSA-N 492.889 4.391 0 40 JIAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1cccc(OC)c1 916680 PIRMKMXWPYHNMU-UHFFFAOYSA-N 477.384 4.379 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 926600 GQKNPZLFYJKJIT-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2cnc3sc(CC)cc3c2=O)sc2c1CC[C@H](C)C2 958871 KWIOTCYJPPEFBK-LBPRGKRZSA-N 459.593 4.022 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(C)c(C)c2)c1 1346437 LSLUPKJUYCROOL-UHFFFAOYSA-N 461.547 4.340 0 40 JIAB Cc1ccc2nsnc2c1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 1423534 PDTWIRLUBMHJPR-UHFFFAOYSA-N 470.498 4.209 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(Nc3nc(CC(=O)Nc4ccccc4)cs3)cc2)c1C 1637090 UXEIVHCICNZXKU-UHFFFAOYSA-N 483.575 4.474 0 40 JIAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 2680753 RNBPIVWVLPXNAO-YJADQXIJSA-N 478.639 4.217 0 40 JIAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)c1 2688524 IRQRNIFKQUFRKY-UHFFFAOYSA-N 490.899 4.262 0 40 JIAB COc1cc(Nc2nc(SCC(=O)NCc3ccco3)nc3ccccc23)cc(OC)c1 2949087 CLEHDNDYTRYOOL-UHFFFAOYSA-N 450.520 4.392 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 3468739 GQEVBNDXEQPMCE-UHFFFAOYSA-N 458.758 4.359 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(OCc4ccccc4)cc3)N2C1=O 3636766 WWVQPVIMFRJAJY-JTHBVZDNSA-N 480.586 4.494 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(F)c(Cl)c4)c3C)ns2)c1 8603073 OCKIUOLKXWKXAI-UHFFFAOYSA-N 474.905 4.156 0 40 JIAB aggregator CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(C)c4)c3)nc2s1 8606014 CKGLDABGAMVYFB-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB COc1ccc(NC(=O)Cc2coc3cc(C)c(C(C)C)cc23)cc1S(=O)(=O)N1CCOCC1 8692985 DJDDVTWQJZNHTH-UHFFFAOYSA-N 486.590 4.075 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nnc1-c1cccs1 9126962 FGKZHRCZRILUDT-IBGZPJMESA-N 492.626 4.413 0 40 JIAB Cc1ccccc1-n1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccncc1 9221100 HBCYNTTYRCSGRX-UHFFFAOYSA-N 465.604 4.180 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCCC2)cc1Cl 9238763 OSRODQQIGALEBI-UXHICEINSA-N 469.998 4.379 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nc3ccccc3c(=O)n2C2CCCCC2)c1 9315155 ZZNWRORUNMPYQH-UHFFFAOYSA-N 457.621 4.444 0 40 JIAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1C 9364874 RYKYNOLDUBDJKC-UHFFFAOYSA-N 454.530 4.022 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9442674 RAQVAHLAQZMHFG-RUZDIDTESA-N 493.629 4.378 0 40 JIAB CN(C)CCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 9507535 NQJFDXRRRSKYLU-UHFFFAOYSA-N 465.406 4.386 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/c3cccs3)c2)cc1 9562669 VROHRECEYMMICK-DHZHZOJOSA-N 499.614 4.046 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1cc2ccccc2o1 9596718 PQXGJRZBQQLINF-YOEHRIQHSA-N 462.955 4.035 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3cccs3)n1C1CC1)O[C@H](C)C2 9711756 AUTFCCGVACLXPF-CQSZACIVSA-N 470.620 4.472 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc2nc(N3CCOCC3)sc2c1 9723574 YQBQPFFMLBUJLH-UHFFFAOYSA-N 469.954 4.408 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9728426 QOVUXUGSRYZANO-HNNXBMFYSA-N 493.054 4.366 0 40 JIAB CN(CC(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 9782824 RBJBKGQWDXIJAZ-HXUWFJFHSA-N 488.034 4.452 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CC(C)C)cc1 9934106 SCQOVSZGGPOAKT-QFIPXVFZSA-N 453.539 4.306 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21 9937616 FASXGICOHYPOQW-UHFFFAOYSA-N 463.559 4.095 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 9972035 HOCBPXDBISRXSI-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 10112231 HQMTUQFUZOCYKU-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB CCOCc1c(C(=O)OCC(=O)NCCc2ccc(OCC)c(OCC)c2)oc2ccccc12 11243167 LTDQFSZYKMUTMJ-UHFFFAOYSA-N 469.534 4.282 0 40 JIAB CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCc4ccccc4C3)c(O)n2n1 12341928 MLDIMGVQSPYLJR-NRFANRHFSA-N 450.564 4.224 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)s1 12467985 VFSUKWOFPDNBEP-UHFFFAOYSA-N 452.565 4.093 0 40 JIAB C[C@H]1CCc2c(sc3nc(SCCC(=O)N4CCN(c5ccc(F)cc5)CC4)nc(N)c23)C1 12521510 XDFWDOXYEMBZAX-HNNXBMFYSA-N 485.654 4.368 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3c(C)nn(C)c3C)nnc2-c2ccccc2)cc1 12636549 JLJQZEPVFKFGIB-UHFFFAOYSA-N 462.579 4.414 0 40 JIAB CN1CCN(C(=O)c2ccccc2NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)CC1 12742029 JEDPQWQECGFLTO-UHFFFAOYSA-N 465.557 4.179 0 40 JIAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(Cc2cc(=O)n3ccccc3n2)CC1 12743357 IOBLMKKDHXWJDI-UHFFFAOYSA-N 493.542 4.007 0 40 JIAB Cc1sc2nc(S[C@@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)n(CC(C)C)c(=O)c2c1C 12791903 OTERFMHMXRUKMP-AWEZNQCLSA-N 471.604 4.425 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500892 HKSVBQKPLSSPTP-LADGPHEKSA-N 490.608 4.295 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 13506522 JZMVPJGCCRZWAL-RUZDIDTESA-N 490.629 4.405 0 40 JIAB COc1ccc2nc(NC(=O)CSc3ccc(NC(=O)/C=C(/C)C(=O)O)cc3)sc2c1 13579253 GWQXUDAGXZOZBR-XFXZXTDPSA-N 457.533 4.005 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1 13858190 RNFBNYNYGJWZID-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC3(c4ccccc4)CC3)cc2)cc1 14094406 HMUYQLVHQTWEQS-UHFFFAOYSA-N 450.560 4.348 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 17780387 IDSGBPNADCNRLW-DPLHUUCSSA-N 494.931 4.417 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19818249 CDIFPJJIZKWOCQ-FGZHOGPDSA-N 465.550 4.215 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 20013762 RXLWRPFBOJXNGT-HXUWFJFHSA-N 482.602 4.081 0 40 JIAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 20121200 VCBQAQSPLQFBHJ-VWLOTQADSA-N 497.628 4.251 0 40 JIAB aggregator CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1OC 21935836 SZFQDFYXTLKINL-SFTDATJTSA-N 480.590 4.469 0 40 JIAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)cc1Cl 22459885 YXMPXGCHNWPXRG-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(Cl)cc2)cc1OC 22512746 MVPDQASJOBVARS-UHFFFAOYSA-N 492.956 4.008 0 40 JIAB CCOC(=O)[C@@H]1CCCN([C@@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1 22851751 BLGQMYDGVKXJQL-AEFFLSMTSA-N 452.536 4.121 0 40 JIAB CCn1c(SCc2csc(-c3cccc(OC)c3OC)n2)nc2cc(S(N)(=O)=O)ccc21 23223628 HHWMBNGMSZFIMC-UHFFFAOYSA-N 490.632 4.137 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)N(C)C)c1 23236787 BWEZXIWVBXTWAD-LEWJYISDSA-N 466.409 4.176 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 23248954 VJJDOPMPGAPUKB-UHFFFAOYSA-N 485.600 4.122 0 40 JIAB Cc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1NC(=O)c1ccco1 23642458 MQFWEJBHOKBHFK-UHFFFAOYSA-N 467.953 4.331 0 40 JIAB CC1CCC2(CC1)NC(=O)N(NC(=O)CSc1nc3ccccc3n1C1CCCCC1)C2=O 24756167 YPJOZHHIAOOJBA-UHFFFAOYSA-N 469.611 4.166 0 40 JIAB CCOc1ccc([C@H](NCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)C(C)C)cc1OCC 29150559 WQPNCCIBYSELLN-MUUNZHRXSA-N 499.627 4.461 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)CC1 29357475 DXECSUMLBAOWLJ-UHFFFAOYSA-N 486.981 4.271 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2C)CC1=O 31903544 MXABBADALZUUCY-SFTDATJTSA-N 471.557 4.314 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1Cc1ccccc1)N(C)C 32842519 RCVVRRGXAGHYGP-NQIIRXRSSA-N 492.649 4.195 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 33713735 XCRMJVOEVGQGGM-MXDDHBLUSA-N 471.941 4.366 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccc(F)cc1 33725759 QCCQVUYTWNJBOS-BAEXCKCRSA-N 487.314 4.180 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 34930191 LKNMCKLRPSJTEM-SANMLTNESA-N 470.594 4.482 0 40 JIAB COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 35828133 CYFYLSKKHIEEQC-NVVBAYIOSA-N 472.383 4.268 0 40 JIAB CCOc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5F)c(=O)[nH]c4c3)n2)cc1OC 38487720 HPWROAZMRNFWLF-UHFFFAOYSA-N 488.475 4.002 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)c1 40484841 JMKSMILBQDJSIM-UHFFFAOYSA-N 472.476 4.111 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccccn3)nc12 40485168 MKOVMBYJYJGUHY-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB Fc1ccc(N2CCN(c3ncnc4c3cnn4NCc3ccc(Cl)cc3Cl)CC2)cc1 44928596 ZKZDASSJUDPQEV-UHFFFAOYSA-N 472.355 4.343 0 40 JIAB COC(=O)[C@@H]1Cc2ccccc2N1C(=O)Cc1csc(-c2cccc(Br)c2)n1 48355604 ODWWLIONQMIOBU-SFHVURJKSA-N 457.349 4.246 0 40 JIAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N[C@H]4CCN(Cc5ccccc5)C4=O)cc3)o2)c1 58011025 XMJCOGDPIWFBFA-QHCPKHFHSA-N 452.514 4.243 0 40 JIAB COC(=O)C[C@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(C)cc1 58061776 GOFHUUPLFRODSJ-MAUKXSAKSA-N 466.481 4.237 0 40 JIAB C[C@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(C[C@@H](O)COc2cccc3ccccc23)C1=O 71950076 HUZPSHJRSXXXKL-WZONZLPQSA-N 458.436 4.066 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN([C@H](c3ccc(C)cc3)c3ccccc3C)CC2)cc1 72265284 NOUGMPPYIKWVBW-AREMUKBSSA-N 450.604 4.408 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccccc2)cc1Cl 108004491 TUTXLSTZUVXXDY-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 197764151 ARIZWRHLYZIAML-NRFANRHFSA-N 495.605 4.163 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc(F)cc1 205781295 WBMISUDSMCRKMC-RGVLZGJSSA-N 459.495 4.401 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 223000690 PAERHFIJYIULHA-LJQANCHMSA-N 466.965 4.461 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccccc1)O2 224498077 JJKZEJRFWSXNEM-VWLOTQADSA-N 494.613 4.136 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1 224863444 XRZKBHHDHMJLNI-UHFFFAOYSA-N 457.257 4.297 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1NS(C)(=O)=O 225485365 KJABPHWAHFDROE-FGZHOGPDSA-N 485.635 4.021 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225544233 JBUUAKBKFRHGSJ-QGZVFWFLSA-N 487.474 4.444 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225568166 GXYJCWAISOPJCQ-MZBJOSPHSA-N 489.645 4.372 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1 225923248 FTJBVZGGBYSFIP-XMMPIXPASA-N 454.636 4.185 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2sncc2c1)c1ccccc1 226049234 FPTMXNIEDVZHKH-UHFFFAOYSA-N 467.572 4.447 0 40 JIAB O=C(Cc1ccccc1F)N1CCC([C@H]2CCCCN2C(=O)CCn2ncc3ccccc32)CC1 257202444 ALULMCPONNDLFH-RUZDIDTESA-N 476.596 4.428 0 40 JIAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)n1 257273873 NIOCPCAVVACHJL-WXVAWEFUSA-N 473.552 4.255 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2cc(C)c(C)cc2C)C1 260575645 DHSNNOROFJXEAY-NHCUHLMSSA-N 458.624 4.207 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2)cc1C 408533323 QGNQBAHEIPHKPL-NRFANRHFSA-N 466.603 4.114 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1c(F)cccc1F 408586322 BDMUJHIESHJECW-UHFFFAOYSA-N 458.486 4.042 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1ccc(Cl)c(Cl)c1 408597000 VMUURQGQGMQAIJ-UHFFFAOYSA-N 494.400 4.217 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 408598076 ZKYLSTOAMXEEAA-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB Cc1ccc(CN(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408609229 MMTAZNWWZNBBTM-JOCHJYFZSA-N 450.604 4.323 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 408622856 WKDQMTMIWXABEE-UHFFFAOYSA-N 465.575 4.049 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408638404 CLBXHZKCNDEACU-JOCHJYFZSA-N 470.525 4.335 0 40 JIAB CCN1CCC[C@@H]1CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408647139 BDTSCNQTQWQMBA-UFFKENNJSA-N 455.385 4.064 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O 408648106 JOOOQAVYCNDLGC-NDUPCHFUSA-N 452.938 4.390 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408653915 FQEZKUHEMCHAEY-BAJOOJPFSA-N 474.557 4.188 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408662171 MSMCTNREIXOJJM-NHNJNSKLSA-N 492.959 4.309 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408666776 SKXHQRLJGPLPBH-NRFANRHFSA-N 488.540 4.332 0 40 JIAB COc1ccc(CN(C)C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 408705973 RSYYISPXWZACQT-UHFFFAOYSA-N 459.395 4.207 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)c(OC)c1 408724535 FJDOFCYOWIWBOA-RQZCQDPDSA-N 496.326 4.414 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408970304 FQIYJYOAAJVRBA-UHFFFAOYSA-N 471.804 4.450 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccc(N2CCOCC2)cc1 409147659 ZFUXCNUQAHDMOZ-CPNJWEJPSA-N 491.491 4.217 0 40 JIAB O=C(Cc1csc(NC(=O)c2ccccc2F)n1)NCc1cccc(NC(=O)C2CCC2)c1 642545511 XEABLNDPOHLGNK-UHFFFAOYSA-N 466.538 4.132 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)COc3cccc(F)c3)C2)C1=O 643561208 BXESNXYREYGVAC-MHZLTWQESA-N 468.569 4.077 0 40 JIAB Cc1c([C@@H](NC(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)C(C)C)oc2ccccc12 1684386763 MLGRPNKSBGMNJE-QFIPXVFZSA-N 455.580 4.478 0 40 JIAB CCn1nc(C)c(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c1C 2037980842 JYTCYTZXJNNXRO-JYFHCDHNSA-N 468.642 4.062 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 917914 QQDDZABCZITEMH-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)cc2)nc1C 1020443 FDEREWIGMNVKHB-IBGZPJMESA-N 476.510 4.493 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3cc(Cl)ccc3c2=O)c1 2634184 POJWPJBGVMSRHB-UHFFFAOYSA-N 493.972 4.485 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)cc1C 2693287 MQDHYDJSXLQMII-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB CC(=O)Oc1cc(C(=O)N(Cc2ccco2)c2ccc(C)cc2)cc(OC(C)=O)c1OC(C)=O 3217545 FTUZVPSZOYRPLI-UHFFFAOYSA-N 465.458 4.211 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 4123095 JKHDOLDQKIDRDF-UHFFFAOYSA-N 472.614 4.338 0 40 JIAB C[C@H]1OC[C@@H]2O[C@@H](C)O[C@@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 5125090 MPAOREHJUQGFTJ-UVAZBQEOSA-N 476.569 4.247 0 40 JIAB CCOC(=O)CCNC(=O)Nc1ccc2nc(C)n(Cc3ccc(-c4ccccc4)cc3)c(=O)c2c1 6546103 TZKPIOLHKSSXNF-UHFFFAOYSA-N 484.556 4.495 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 8589561 FSRRAFCZIOWRPN-UHFFFAOYSA-N 465.575 4.171 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 8876249 UGJPRYZJYHYVFF-NENVWEAUSA-N 465.619 4.053 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCCC(=O)Nc3ccccc3)cc2)cc1 8922300 RXLMOMLOUINJOU-UHFFFAOYSA-N 495.553 4.298 0 40 JIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)NCc1ccc2c(c1)OCO2 9095194 CNDLDOSYYPAUQG-HHHXNRCGSA-N 467.525 4.457 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)CC2)c1C 9117902 PTGSTPVWTJCRJJ-UHFFFAOYSA-N 452.558 4.273 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCCc3ccccc31)CC2 9183897 FYVNYXUOJKZNPV-ZEQRLZLVSA-N 479.621 4.380 0 40 JIAB biogenic CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccn4)n12)CC(C)(C)OC3 9186717 HDHMDBYHOKKOQH-UHFFFAOYSA-N 472.621 4.038 0 40 JIAB O=Cc1cc(I)c(OCc2ccccc2F)c(I)c1 9310715 ADPLUEYODJHKQM-UHFFFAOYSA-N 482.030 4.426 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 9508329 OMEWJSOVORAIQS-UHFFFAOYSA-N 477.390 4.439 0 40 JIAB COc1cccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1OC 9548927 BGNOJXOKOZUSOH-UHFFFAOYSA-N 468.575 4.110 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccc(Cl)cc1Cl 9663696 UTFHDLXRZBNHMZ-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)c(OC)c1 9743439 LAWKQUAUJOTUOV-UHFFFAOYSA-N 459.553 4.239 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)Nc3cc(Cl)ccc3-n3cncn3)s2)cc1 9789154 WQVIUCQMDROTBC-UHFFFAOYSA-N 487.998 4.124 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)ccc1OCC(=O)N1CCCCC1 9883428 JJNMICUCDPVUOS-UHFFFAOYSA-N 492.931 4.065 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 9953115 UJKIHMUXSFRTMN-INIZCTEOSA-N 462.531 4.285 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NCC2(c3ccccc3)CCC2)c1 10221577 QTBVAELFDXLSBZ-UHFFFAOYSA-N 479.440 4.331 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 10295698 FJADHDYBEKLNQV-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCSc2ccccc2)cc1 10330090 GXRPXVIEOXDPCB-UHFFFAOYSA-N 458.580 4.314 0 40 JIAB CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 12137533 JEQRAMYMOJCHNW-DEOSSOPVSA-N 452.576 4.312 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487200 ZKVHNWXPOSOZQM-SANMLTNESA-N 485.540 4.310 0 40 JIAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCN(CC)CC3)n2-c2ccccc2F)cc1 12632769 MPBSTDUCEFDNEQ-SFHVURJKSA-N 483.613 4.117 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)C3=NN(c4ccc(C)c(Cl)c4)C(=O)CC3)CC2)cc1 12744791 KOLOTVYIAJWOGU-UHFFFAOYSA-N 467.953 4.261 0 40 JIAB CN(CC(=O)NC(C)(C)C)C(=O)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12 12748513 JOZXJADHRQRUHN-UHFFFAOYSA-N 465.623 4.335 0 40 JIAB Cc1cc(Br)c(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)c(Br)c1 12806378 JSLACQSZLKATRO-UHFFFAOYSA-N 485.107 4.115 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1C 12806625 WIJKRQXMXPRJGQ-UHSQPCAPSA-N 467.569 4.293 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(C)cc1 12888529 ZTKBBYAACIPLPO-UHFFFAOYSA-N 489.597 4.049 0 40 JIAB COc1cc(CN(C(=O)c2ccc(S(=O)(=O)C(F)(F)F)cc2)C2CC2)ccc1OC(F)F 12922386 SOYFVFGAPNARDQ-UHFFFAOYSA-N 479.423 4.395 0 40 JIAB CCOC(=O)c1sc2nc([C@H](C)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)[nH]c(=O)c2c1C 13031622 YOVLJMZLQGOPIE-GOEBONIOSA-N 469.563 4.139 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1 13056289 LIZSJNVCDXTWER-UHFFFAOYSA-N 475.014 4.194 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C 13072014 SDBRFQAVIMZFCS-HMAPJEAMSA-N 480.561 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cc(Cl)ccc3OC)cc2)cc1 13137277 KLHDUGYEQCWKFE-UHFFFAOYSA-N 461.923 4.402 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13506303 YWEIDYLQALPESC-XMMPIXPASA-N 476.602 4.015 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 13676257 QYYVVSUAZFWEQM-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@@H]45)[C@H]3C2=O)cc1 13720444 WAIRFQFSKLYDKH-CSISXUHZSA-N 469.324 4.371 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)nnc1C1CC1 14095287 OOGCBQVKLSSAPK-UHFFFAOYSA-N 451.552 4.167 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 14155821 WUSIIBMPQZFLNP-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 14270990 UQQFPNDFDVBXPT-UHFFFAOYSA-N 451.939 4.274 0 40 JIAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)C1=O 15858680 OVOQXEVUSSQCAU-UHFFFAOYSA-N 450.516 4.434 0 40 JIAB COc1ccc(OC)c(C(=O)[C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 15989037 HYEFXUCUMRPYIG-GWMMUDDPSA-N 494.547 4.098 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)Cc1cc(OC)c(OC)c(OC)c1 18004408 OXLZBYSDEKGHNC-UHFFFAOYSA-N 469.365 4.439 0 40 JIAB C/C=C/c1cc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc(OC)c1OC 18233422 BQLKIJSEQXHWNL-QPJJXVBHSA-N 450.491 4.208 0 40 JIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 19683846 ACSZZOJJUIAFSQ-UHFFFAOYSA-N 489.825 4.163 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1OC 19818258 RMTGTJBNCAXBHC-VXKWHMMOSA-N 495.576 4.224 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 19859969 PEKAUTVKTJOSCQ-QGZVFWFLSA-N 450.988 4.308 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008692 NHKJPKWIDUNHGW-QHCPKHFHSA-N 466.603 4.403 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20483859 LYRRNJWUQNZSCG-UHFFFAOYSA-N 455.407 4.194 0 40 JIAB Cc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc23)cc1 21867252 CCKMHPUOYBVHRC-UHFFFAOYSA-N 482.519 4.060 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)c2c1C 22186788 VHMJGAXVIZNYEY-UHFFFAOYSA-N 487.676 4.347 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cc3nn(C)c(=O)c4ccccc34)sc2c1 23299550 IXJITNLIVYMTSX-UHFFFAOYSA-N 470.554 4.328 0 40 JIAB CN(Cc1nc2ccccc2s1)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 23850774 LKSRSXGHRMBSMV-UHFFFAOYSA-N 470.598 4.462 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24192902 MEDFWXPVXHBGET-RUZDIDTESA-N 476.573 4.076 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)n2C)cc1 24772991 YRYABJBQXLFTCY-UHFFFAOYSA-N 457.865 4.289 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1c2ccccc2CC[C@H]1C 32665103 FYNWPLLXVZVDFK-LJQANCHMSA-N 453.583 4.100 0 40 JIAB CC[C@@H](C)c1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1 32747291 CGGHHNDLIFRRFF-GOSISDBHSA-N 494.661 4.321 0 40 JIAB O=C(NCCC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)s2)CC1)c1ccsc1 32809447 KXXPQWFUKQZFHI-UHFFFAOYSA-N 457.596 4.080 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCc3ccncc3)[C@@H]2c2cccnc2)cc1 33707636 SMMCKEZVQPCWBN-FTJBHMTQSA-N 464.525 4.287 0 40 JIAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCc1ccc([N+](=O)[O-])cc1 33752421 RDSZYXIQODSZDZ-YBFXNURJSA-N 477.429 4.278 0 40 JIAB CCOc1cc(Cl)c(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 34695935 SEBBLNHQKWDNPL-NHDPSOOVSA-N 486.977 4.369 0 40 JIAB COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2c(C)cc(C)cc23)cc1 35365935 AHALAFDRAWUKBC-YBZFOXLFSA-N 455.558 4.319 0 40 JIAB biogenic CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1 40395936 JCYFDMGCLFFSLD-UHFFFAOYSA-N 479.327 4.359 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C(C)(C)C)cc1 44906152 QWKVTDXXDDWAMO-VLIAUNLRSA-N 450.988 4.042 0 40 JIAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)n2)cc1 58310936 CPUBPVOSTLIRTD-VGSWGCGISA-N 476.602 4.303 0 40 JIAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCCN1C(=O)C1CCN(C(=O)c2ccco2)CC1 62637678 ACFGWCGLMRGODI-LJQANCHMSA-N 478.376 4.458 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc(OC)c1 67689533 ZTWVKHWEPYBGDH-UHFFFAOYSA-N 481.599 4.449 0 40 JIAB O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CC[C@@H](c2ccccc2)C1 79492733 LZQBPWLCRBCTDM-OAQYLSRUSA-N 480.008 4.311 0 40 JIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cccc(Br)c2)CCO1 96117363 VSTPKGBYSHFQLM-CJNGLKHVSA-N 452.374 4.256 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335864 OBEIWJGZRRDGKQ-KRWDZBQOSA-N 460.479 4.186 0 40 JIAB CSc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(C)cc3)C4)CC2)cc1 97943819 LMBBYXXKGRVHDW-QHCPKHFHSA-N 491.617 4.071 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@@H]31 100971881 CXWXJQNYQRSNIU-RYCULTNHSA-N 484.599 4.315 0 40 JIAB C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 123187866 LSQGWMYMIHQKSA-HZCKZVNYSA-N 480.645 4.041 0 40 JIAB in-vitro COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 216460164 OAMSKLHWJDCMPC-QGZVFWFLSA-N 478.636 4.388 0 40 JIAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC 222167830 TYYWTQGBJIBNAM-BCWQGJICSA-N 481.636 4.470 0 40 JIAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 222810369 MALCFLKTSIHDLJ-UHFFFAOYSA-N 452.576 4.416 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCCC1 223618393 HGJUNVMILZMWNW-UHFFFAOYSA-N 470.616 4.155 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223629332 VSGDAEDBDBEWJQ-HSZRJFAPSA-N 452.576 4.466 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223655226 UALZNUAJEUUGAA-HXUWFJFHSA-N 497.057 4.386 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(CC)cc2)c2ccccc2)cc1 223742561 GSWSTAWPYRPAET-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2Cl)cc1 223962095 MMIWTWKXMPQORI-UHFFFAOYSA-N 462.930 4.397 0 40 JIAB CSc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 224324641 ICRYREIUFUMGBW-UHFFFAOYSA-N 467.056 4.455 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccc(C)cc32)cc1 224505845 PQAZSIDGZSTZKG-SANMLTNESA-N 494.613 4.072 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 224545023 MMPKZOWJHUVXBS-IBGZPJMESA-N 497.817 4.433 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)s1 224996181 VULKHWCPPAZQFR-NRFANRHFSA-N 478.599 4.475 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225233120 IZXAVPROKDMNHV-CVEARBPZSA-N 465.363 4.299 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccccc1Cl 225381533 LHDCYJDOOXXZRJ-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225391196 AMYSGPWDQQTEQT-QHCPKHFHSA-N 458.624 4.271 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 225556540 IFOHZRRNUSCZKX-UZUQRXQVSA-N 458.530 4.334 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225582082 BBYUEXUOOKSIOS-OFNKIYASSA-N 452.595 4.421 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 225901630 WHTYJKWNJJTIGF-LEAFIULHSA-N 483.612 4.052 0 40 JIAB COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc(OC)c1OC 247953503 RSGQQSJFBZTQQV-WBWMCNGVSA-N 482.577 4.179 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2ccc3ncccc3c2)CC1 257322595 WGPVMNHSZPGWST-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260793331 NSNNZLDSLPIHHP-ACJLOTCBSA-N 459.395 4.424 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 260848703 PAWBAVIFNDXCSW-NBGIEHNGSA-N 464.587 4.180 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 408528964 YFPLNWLXEVDUOD-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1 408558930 UNQXEJPOJRBPNJ-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 408560767 PXIBEBZPTDRICK-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc(C(F)(F)F)c1 408592250 KVEULWMZNBQPEC-UHFFFAOYSA-N 482.480 4.127 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408641426 LIGAQPQOZUOPNZ-FPQKQMESSA-N 486.568 4.046 0 40 JIAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408651398 DKCQSIMEQAJMES-GOSISDBHSA-N 460.486 4.022 0 40 JIAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1C 408665902 MSNKPEJMLBMKQG-UHFFFAOYSA-N 477.355 4.365 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)ccc1Br 408666217 XOHVYUUBPKVQCJ-UHFFFAOYSA-N 498.171 4.421 0 40 JIAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1 408731114 KOWUDXNBWJRGKP-WQRHYEAKSA-N 475.282 4.449 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccccc1Cl 409053845 DAKTZYCQKJMCOB-OVCLIPMQSA-N 498.704 4.103 0 40 JIAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3C)n2C)C(C)C)c1 409060756 XPWLALBMYNWBFM-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccc2c(c1)OCO2 409161870 BLASAEPUAAONQZ-FZSIALSZSA-N 451.287 4.397 0 40 JIAB CC[C@@H](C)NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409196799 XWQKPLVHAQAQDM-CQSZACIVSA-N 473.820 4.208 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1Cl 409200133 HDEBRQVTCBTSCE-LWHXSLQUSA-N 490.361 4.313 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1OC 409226299 UQWHBEUHJPXDDL-ODLFYWEKSA-N 489.933 4.210 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NC1CCCCCC1 409389705 ILYIEXCJQYWMMX-UHFFFAOYSA-N 462.999 4.309 0 40 JIAB Cc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccs2)C[C@@H]3c2ccccc2)cc1 585106715 GKTRVCXVBITCBD-SHQCIBLASA-N 460.599 4.023 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(OC)cc3)CCO2)C1=O 643557028 SJKVCVQDTUJXEH-GDLZYMKVSA-N 494.632 4.341 0 40 JIAB CCOc1cccc2c1OCCCCCN(C(=O)Cc1nonc1C)CCN(Cc1ccccc1)C2 643574312 OYMZNGRDLOOQMA-UHFFFAOYSA-N 492.620 4.413 0 40 JIAB Cc1ccc(CN2CCC3(CCCCCNC(=O)c4ccccc4OC[C@H](C)NC3=O)CC2)cc1 643581639 NEEBSKQQKXFSCF-QHCPKHFHSA-N 477.649 4.465 0 40 JIAB CCCn1cc(C(=O)N2CCCN(C(C)C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)cn1 643581642 ZFNDUIQAVDCOBL-UHFFFAOYSA-N 489.611 4.461 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 941342 SMNNXDVKUWPFIR-QGZVFWFLSA-N 451.475 4.471 0 40 JIAB biogenic O=C(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 994710 HNVUPBPJIZBPTN-UHFFFAOYSA-N 452.923 4.265 0 40 JIAB COc1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)c1 1785709 ZBNBMAIMGMFPOP-UHFFFAOYSA-N 475.932 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 2641393 HLQQYSACUPAZJI-OAQYLSRUSA-N 466.603 4.336 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 3345702 NRLDGKUDAMKYHG-CYBMUJFWSA-N 462.369 4.097 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)s2)cc1C 3365533 LMVWXGPEPSJTMI-UHFFFAOYSA-N 459.622 4.278 0 40 JIAB O=C(COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 3530111 KLGIGWCPEBRJGA-QHCPKHFHSA-N 498.988 4.200 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1 4058113 XBRLXZHKGRANIN-UHFFFAOYSA-N 470.602 4.079 0 40 JIAB CC1(C)CC(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)CC(C)(C)N1 4442289 PIPMEYKAYGUPKL-UHFFFAOYSA-N 486.204 4.357 0 40 JIAB O=C(CCCCCCNS(=O)(=O)c1ccccc1)OCC(=O)c1ccc(Br)cc1 8444742 KRMMHTXKPOEKSI-UHFFFAOYSA-N 482.396 4.104 0 40 JIAB NC(=O)c1c(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)sc2c1CCC2 8709952 IXDQMXXYMJEGAK-UHFFFAOYSA-N 477.409 4.219 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)c1 8850027 MEQRSUIQQSRHMC-HNNXBMFYSA-N 468.604 4.252 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)c3c4c(c(=O)oc23)CCCC4)O1 8878701 GPRGZKWZKZFCDI-XMMPIXPASA-N 491.540 4.096 0 40 JIAB biogenic Cc1ccccc1CSc1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)n1 8917601 MDGAKIRFUBZKHJ-QGZVFWFLSA-N 492.022 4.153 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc(=O)c2c1 8917630 DGFIOTBVXZFFBA-UHFFFAOYSA-N 476.554 4.428 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cs1 8939612 QCFLLGVVJHZJGI-QHCPKHFHSA-N 465.556 4.500 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 8994815 DMUSKRHGQYYPHS-MHZLTWQESA-N 488.588 4.416 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)CC1 9117997 YVWJUNMVCDIXTN-UHFFFAOYSA-N 468.557 4.055 0 40 JIAB COc1ccc2cc(CNc3ccc(OC)c(OC)c3)c(=O)n(CC(=O)Nc3ccccc3)c2c1 9225551 AQSDFALRYBFTTO-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)oc2ccc(F)cc12 9346089 ISZPWYGJABDHAS-KRWDZBQOSA-N 480.355 4.472 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12 9381676 JZRQGRGTZVKJIY-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB CC(C)CNC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 9396775 ISJPGYNAFWZFJO-AQTBWJFISA-N 473.529 4.066 0 40 JIAB CCCCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O 9423662 CIOFOCGRLNTKHU-MANSERQUSA-N 459.384 4.050 0 40 JIAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 9427433 MMNSELSZPLPTQD-ZIAGYGMSSA-N 480.011 4.308 0 40 JIAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)Cn1c(=O)oc2ccccc21 9463347 LNMBOYHTSNFVSI-UHFFFAOYSA-N 474.263 4.023 0 40 JIAB COc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1cccc(Cl)c1 9508261 VIKJOQIPFOAEAB-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 9584118 YQWCYNLMOPOJHW-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 9611024 YKNJOVBTMKYYCS-UHFFFAOYSA-N 467.595 4.056 0 40 JIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)s1 9670615 KDNADJIXWYOTPA-LJQANCHMSA-N 492.576 4.244 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)nc2C1 9714692 RPNWVAIYVLIAAM-UHFFFAOYSA-N 455.561 4.351 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)c4cc(C)n([C@@H]5CCS(=O)(=O)C5)c4C)c(=O)c23)cc1 10109308 XBJLSLKOBXQNST-LJQANCHMSA-N 495.626 4.094 0 40 JIAB Cc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10215162 ZHQRXBILMLJEEG-INIZCTEOSA-N 464.971 4.007 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCCN4S(=O)(=O)c4cccs4)ccc1c23 10784561 VRMIKWOIGQLKOR-IBGZPJMESA-N 469.588 4.063 0 40 JIAB COc1ccc(-c2nc(Cn3cnc4ccc(Br)cc4c3=O)cs2)cc1OC 11365211 LBPPKCRESIIGLF-UHFFFAOYSA-N 458.337 4.348 0 40 JIAB CCC[C@H]1Oc2ccccc2C(=O)N(CC(=O)c2cc(Br)c(OC)cc2OCC)C1=O 11615312 HGMYPBCSVQDYSO-LJQANCHMSA-N 490.350 4.269 0 40 JIAB COc1cccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCOC(C)C)c1 11768397 WRBJICUETZGXCH-KRWDZBQOSA-N 455.580 4.340 0 40 JIAB Cc1c(CC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc(OCc3ccccc3)ccc12 11867106 RSBLEVQCACWQDW-PIKZIKFNSA-N 461.558 4.377 0 40 JIAB biogenic Cc1ccc(-c2cc(C(=O)N(Cc3cccc(Br)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 11917423 LIRAOKYMLSOCDP-IBGZPJMESA-N 489.391 4.242 0 40 JIAB CCOc1ccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(Cc4ccco4)c3=O)c(C)o2)cc1 12411983 AUVKRLQZQCCQOM-UHFFFAOYSA-N 486.528 4.227 0 40 JIAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)c(C)c2)cc1 12437651 NACVBJCEVGLDFC-RFBIWTDZSA-N 461.543 4.405 0 40 JIAB CN(CC(=O)Nc1ccccc1I)Cc1ccccc1N1CCCCC1 12635506 UJWMBZCLMPGCHX-UHFFFAOYSA-N 463.363 4.352 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 12685051 PJZHRYFOZDRAOR-HSZRJFAPSA-N 467.591 4.062 0 40 JIAB CC(=O)Nc1ccc2c(COC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)cc(=O)oc2c1 12822478 RHTVILQJUDNASX-UHFFFAOYSA-N 475.476 4.312 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N(C)CC(=O)NC(C)C)cc12 12898810 CUMONIICFZBMRM-UHFFFAOYSA-N 453.395 4.358 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)ccc2OC)cc1 12899903 ALPGCDDGXRXRRL-UHFFFAOYSA-N 474.966 4.283 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2)cc1 12975334 RNERDARPTZNKFH-JOCHJYFZSA-N 464.587 4.368 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12995319 IHMCDQVJZBUFTD-INIZCTEOSA-N 452.979 4.017 0 40 JIAB O=C(Nc1ccccc1)[C@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 13008730 TUARRXLNJPQYNR-CQSZACIVSA-N 450.891 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4sc(C)c(C)c34)CC2)cc1C 13037868 KQMGNIFCFXWJJL-UHFFFAOYSA-N 493.658 4.498 0 40 JIAB CCCCn1nc(C)c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1Cl 13072937 KVTHXAYRHBLAJF-UHFFFAOYSA-N 453.008 4.380 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)[C@H]1CC(=O)N(Cc3ccco3)C1)oc1ccccc12 13135746 YNZOBJKJPFTATR-CVEARBPZSA-N 476.485 4.107 0 40 JIAB CCOC(=O)[C@@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@@H]12 13424881 MORNFWPEAYSCAK-KDAJAFDXSA-N 453.579 4.055 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)o1 13506645 QMDQHKHWMFKEMV-XMMPIXPASA-N 463.534 4.053 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c(C)c1 13649764 CXTYNEXYEGPEJQ-UHFFFAOYSA-N 482.986 4.019 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 15228176 BSZLWXWSVAXNPK-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB CCCC(=O)Oc1ccc([C@@H]2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4ccccc4c32)cc1OC 15320116 WWLVAHYFYFYTPJ-NRFANRHFSA-N 457.486 4.168 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3cccc(F)c3)c21 15671084 LSCWWPVHRPPFLU-SFHVURJKSA-N 467.360 4.023 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 15947250 ZIYVCIJBLAQOCV-KRWDZBQOSA-N 452.374 4.335 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c1 16047620 WJENJAFKWDYXSS-UHFFFAOYSA-N 488.569 4.353 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cnc4c(cnn4C(C)C)c3)cc2)c1 16106588 BFXORBKPZWCIPR-UHFFFAOYSA-N 459.506 4.291 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(SC)cc5)no4)ccn3n2)cc1 16842699 JOSNKJJTGFQKKC-UHFFFAOYSA-N 459.531 4.382 0 40 JIAB COc1ccc(-c2cc(C(=O)N[C@H]3CCCC[C@@H]3C)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992842 CEMXAHOXALCLQU-NBCNXNJRSA-N 496.633 4.083 0 40 JIAB COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc(OC)c1 17246666 BYFJBDZTOURKMM-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB COc1cccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)c1 19880286 CVBXLENWAWVSDU-VWLOTQADSA-N 479.646 4.325 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007923 RRVJWLHOXCDNBP-FQEVSTJZSA-N 450.894 4.147 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)ccc1C 20009536 WDNXCVKEHTVHAS-NRFANRHFSA-N 472.994 4.494 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 20022449 RHMPTORLVNBUIL-QGZVFWFLSA-N 472.538 4.200 0 40 JIAB CCOc1ccc(NC(=O)c2ccc3c(=O)[nH]c4c(C(=O)NC(C)C)sc(=S)n4c3c2)cc1 20617792 XCHGSXKHZRESIX-UHFFFAOYSA-N 482.587 4.361 0 40 JIAB COc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1OC 21156711 JYXBXZDSIFBNEY-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 22109317 IFZJBSBQSGOJOB-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1 22271337 NSAQTTRJCSRQHS-QHCPKHFHSA-N 452.576 4.230 0 40 JIAB COc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1OC 22323207 NLBHSAYVRTYRDO-DEOSSOPVSA-N 494.613 4.401 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)C1 22573850 CJAUPBMMZFUOFS-IBGZPJMESA-N 482.602 4.473 0 40 JIAB O=C(CCSc1ccc(F)cc1)N(CCN1CCOCC1)c1nc2c(F)cccc2s1 22998332 QXHTYTPFFSMLET-UHFFFAOYSA-N 463.575 4.422 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)c1 24612141 YLDWAUFWLKIPKR-UHFFFAOYSA-N 469.376 4.077 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nc(C)c(-c4nccn4C)s3)CCCC2)c1 25455340 MIGSVJOEEPIGIB-UHFFFAOYSA-N 458.609 4.194 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(=O)N1CCCC1 26114949 NDLUYLIKXXEDRW-UHFFFAOYSA-N 464.678 4.165 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 27744859 UPEIUZMKNPENDU-LJQANCHMSA-N 497.573 4.318 0 40 JIAB Cc1nc2c(C(=O)NCCCc3ccccc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616084 TWYUEVMSUGZPBB-LJQANCHMSA-N 494.642 4.190 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)n1Cc1ccccc1)N(C)C 32842515 RCVVRRGXAGHYGP-RXVVDRJESA-N 492.649 4.195 0 40 JIAB CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 32848053 RYKZJDKVVQOCKT-UHFFFAOYSA-N 490.969 4.100 0 40 JIAB CN1c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCCC3)cc2-c2ccccc2S1(=O)=O 33088626 NXFGOQALFKOYFV-UHFFFAOYSA-N 475.570 4.371 0 40 JIAB COc1cccc(CC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2OC)c1 35225463 RUPJDUUCPDNBTE-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB CC[C@@H](C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1C)c1ccccc1 41089581 ZFNGOGDROBZQGE-OAQYLSRUSA-N 459.502 4.394 0 40 JIAB COc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1 58379306 YCGUPTVSFMHXIT-UHFFFAOYSA-N 463.965 4.094 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@]2(C(=O)Nc3ccc(Cl)cc32)N2CCC[C@H]2[C@@]12C(=O)Nc1ccccc12 59415199 QUGCUCOKYHBCCE-ZGZOUGAKSA-N 483.955 4.355 0 40 JIAB biogenic COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(C)c(C)c2)cc(OC)c1OC 59502321 BNOJVSZKEOOFSI-UHFFFAOYSA-N 474.513 4.230 0 40 JIAB Cc1cc(C(=O)NC2CCN(Cn3nc(-c4cccs4)n(Cc4ccccc4)c3=S)CC2)no1 62588314 PXBOHCBDCGVRSF-UHFFFAOYSA-N 494.646 4.339 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3F)Oc3ccc(Cl)cc32)cc1 64986159 QJLURRDXQKZZHT-NRFANRHFSA-N 460.914 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1 64986160 INKWBUAXNFTAHK-OAQYLSRUSA-N 460.914 4.383 0 40 JIAB CC(C)c1noc(-c2cc(=O)n(CC(=O)NCc3ccccc3Br)c3ccccc23)n1 67317810 OGRNRLYUWLTVSW-UHFFFAOYSA-N 481.350 4.254 0 40 JIAB O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccccc2Br)c1 85342763 DIGNHUFYBSZQHR-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)C[C@@H](Sc3nnc4c(n3)-c3cccc5cccc-4c35)C2=O)cc1 101593244 BTIYJPRQLVFZJR-LJQANCHMSA-N 468.494 4.022 0 40 JIAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103459964 VXQBLUYFLVLSSJ-UACIBIBWSA-N 479.374 4.316 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 138830116 MQCLZWOMJWFIMS-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 222526956 HMUMPLHORWVMOM-QFIPXVFZSA-N 454.929 4.244 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCCN1CCOCC1 223175331 NLXGNMANLDSNGV-BJKOFHAPSA-N 482.053 4.221 0 40 JIAB C[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223186383 GIQRYPROEWJDKF-IBGZPJMESA-N 492.597 4.019 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccc(C)cc2)cc1 223467339 HEVMLILTQDPKMA-UHFFFAOYSA-N 492.648 4.190 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224499421 BKPFMSBQOVQLLF-HXUWFJFHSA-N 457.574 4.032 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224692153 HGZHPXNABZILAI-HSZRJFAPSA-N 496.048 4.326 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 224719157 CJCUUIQIUFCXMA-QGZVFWFLSA-N 486.565 4.300 0 40 JIAB COc1ccccc1N(CCCC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 224918002 MPSQJYYUYRCBCY-SANMLTNESA-N 466.603 4.456 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 225002882 QOYAMDZJSHOYOA-HXUWFJFHSA-N 470.610 4.369 0 40 JIAB CC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225941769 BWZHZNUPVVXHRF-UHFFFAOYSA-N 464.587 4.378 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccccc3C[C@@H]2C)cc1C 226052959 IYTOBKRWPWQEHK-NRFANRHFSA-N 478.614 4.215 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500333 DFMNDHCYDBWBJE-FYYLOGMGSA-N 450.587 4.483 0 40 JIAB CCOc1ccc2nc(O)c(CN(C[C@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 253500368 HUANAKOPAVLNJY-IFMALSPDSA-N 468.602 4.213 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)CCc4ccc(Cl)cc4)CC3)CO2)O1 257245912 IRQGIVWDDGFINX-YZUZCNPQSA-N 450.019 4.379 0 40 JIAB Cc1cc(Nc2cccc([C@H]3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)[nH]n1 257289143 PXDOVOYBHJFBPL-HNNXBMFYSA-N 465.501 4.444 0 40 JIAB COc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccc(F)cc1)O2 257300939 RWHOESDJOVWJDP-LJAQVGFWSA-N 491.559 4.469 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1Cl 260736897 JHTIZLRWNFOXCA-GDBMZVCRSA-N 471.406 4.280 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408579100 MPOKUJFHIVSXLG-LBPRGKRZSA-N 491.773 4.294 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1 408584815 VLMZEKJGZTWVRJ-UHFFFAOYSA-N 457.036 4.369 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 408641580 CSNMGYLJIXHZOI-IRXDYDNUSA-N 459.329 4.409 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408658661 VDSHCCRLMVMYEG-SFTDATJTSA-N 450.922 4.230 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408659154 MBYJHYGSTJYABZ-IAGOWNOFSA-N 473.312 4.245 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408664919 PUPBLHLHMMUHEI-MFRYECHYSA-N 485.323 4.100 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c(C)c1 408666849 SXAZQWDZSNWKHN-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O 408670747 YBFKDOKUENADFD-OAHLLOKOSA-N 462.889 4.493 0 40 JIAB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 408907222 MXRMRADBESEUDD-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccccc1Br 409330800 MASAINQPYQCSMC-LICLKQGHSA-N 485.315 4.231 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409387409 ADDZDFHSBZBQKO-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CSC[C@H](C(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 518245557 XPDNAALIBDYNRD-BBTUJRGHSA-N 480.565 4.214 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1ccnc1 585272291 RZPASJLXENVFRR-NDEPHWFRSA-N 479.621 4.465 0 40 JIAB CC(=O)NCCCOc1ccc(CN2CCC[C@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1 585279898 HAABQYAVJVWUQV-AREMUKBSSA-N 475.029 4.268 0 40 JIAB O=C(CN1CCOc2ccccc2C(=O)NCCCc2ccccc2C1)Nc1cccc(F)c1 643561838 BQPOVDKJGCNUCS-UHFFFAOYSA-N 461.537 4.021 0 40 JIAB CN1CCCN(C(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)CC1 643575176 FMZXQOCYWKUPIY-UHFFFAOYSA-N 466.626 4.039 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(OC)cc2)cc1 921418 PATZLXONDVLNGV-VWLOTQADSA-N 474.561 4.331 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)N3CCCCC3)n2CCc2ccccc2)c1 929050 IGVYJKNEUKKQQZ-UHFFFAOYSA-N 466.607 4.213 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2094796 KNZVLUOZEKTOIU-MWTRTKDXSA-N 483.586 4.197 0 40 JIAB biogenic COc1ccc(CCN(C)C(=O)COC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1OC 2642829 NDWKESNOUYUMAV-AWEZNQCLSA-N 470.349 4.022 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c1 2691726 OMSXSCGYWSZXFT-UHFFFAOYSA-N 482.508 4.368 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc2c(c1)OCO2 3321447 OBQGWVAXLYNLSI-UHFFFAOYSA-N 453.472 4.116 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)cc1OC 3371113 JTNPNACJKIVNER-UHFFFAOYSA-N 476.844 4.137 0 40 JIAB COc1ccc(NC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 3409595 IVKXMHKCCHYNJD-VIZOYTHASA-N 453.516 4.432 0 40 JIAB O=C1CN(S(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)c2cc(Br)ccc2N1 3656787 MRERIHABIIONLX-NRFANRHFSA-N 475.339 4.321 0 40 JIAB O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]12 5520211 HRBVQTQZRSPFFC-GNKBHMEESA-N 461.565 4.346 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2cccc(Cl)c2)s1 6135544 BZHBRISOSFCSTM-UHFFFAOYSA-N 472.983 4.438 0 40 JIAB CN(c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(F)cc1 8709239 IZSOMEQLHBXHDT-XMMPIXPASA-N 468.550 4.223 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(Cn3cc(C(F)(F)F)cc(Cl)c3=O)nnc12 9130988 JXDZRJAOVCZIFX-UHFFFAOYSA-N 465.863 4.117 0 40 JIAB O=C(CSc1nnc(SCC(=O)NCC2CCCCC2)s1)NCC1CCCCC1 9138188 WWTNZWXIXWJOKW-UHFFFAOYSA-N 456.703 4.115 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C 9303283 RMZWHCZZEIAULN-WBVHZDCISA-N 472.640 4.135 0 40 JIAB COc1cccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 9344565 OCJQBJPNTQLZLB-ZWKOTPCHSA-N 457.404 4.277 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)C1=O 9516369 YHUIRAVSQUOLPS-RUZDIDTESA-N 471.542 4.103 0 40 JIAB COc1ccccc1NC(=O)COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 9587311 AVBFFPDXCIPTPJ-UHFFFAOYSA-N 480.476 4.445 0 40 JIAB CCCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nc2c(oc3ccccc32)c1=O 9751767 RJUIRMPHGWCBAP-UHFFFAOYSA-N 465.531 4.460 0 40 JIAB Cc1ccc(-c2nc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cs2)cc1 9752334 YQJJEYFUXXELOG-UHFFFAOYSA-N 492.004 4.280 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1OC 9752736 PFAHCZLSSJLXRI-AREMUKBSSA-N 460.555 4.492 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 9778347 MBUCETPZLIIUJR-QGZVFWFLSA-N 476.558 4.327 0 40 JIAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 9865094 UTRVROUZLZWNSB-OXJNMPFZSA-N 456.999 4.287 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972662 MMMXCSLPKQNCAL-BJKOFHAPSA-N 489.524 4.395 0 40 JIAB COc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 10677108 SUJVCLVEWRZGSR-UHFFFAOYSA-N 488.389 4.025 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N(C)Cc2ccccc2C)nnc1N1CCCCC1 10822903 LVHNMPKSMPKEKT-UHFFFAOYSA-N 465.623 4.325 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)CCC(C)C)nnc12 12633352 QMDMNWTYQWPJMB-GOSISDBHSA-N 493.633 4.134 0 40 JIAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12679108 RTSONXMJQZEOQL-QHCPKHFHSA-N 487.672 4.180 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCCCn1c(=O)[nH]c2ccccc21 12684580 URNFKDNQRYLSRY-OUKQBFOZSA-N 450.926 4.183 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1 12768945 VRWWXKZVKDXQLE-XMMPIXPASA-N 485.581 4.058 0 40 JIAB C[C@@H]1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Br)c2ccccc2S1 12941658 HORZBGXNWUZYBX-CYBMUJFWSA-N 469.426 4.231 0 40 JIAB COc1ccc([C@H](CNC(=O)C(c2ccccc2)c2ccccc2)N2CCOCC2)cc1OC 12977433 SHQAMMJOBTULMH-DEOSSOPVSA-N 460.574 4.025 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c2ccccc21 13038688 FTEPBJCJXSOROF-PMACEKPBSA-N 472.541 4.137 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13095416 OBYSYYPCJHZYEO-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)C1 13108202 XLROJIQHXAQPEB-HDICACEKSA-N 492.041 4.096 0 40 JIAB CC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496325 WGRHTSCMZGEBQO-HXUWFJFHSA-N 451.575 4.089 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 13583637 UFKSLPQHSMAAIU-UHFFFAOYSA-N 450.560 4.075 0 40 JIAB O=C(CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)Nc1ccc(SC(F)F)cc1 14809397 YVSJOZONLUMTKL-UHFFFAOYSA-N 462.518 4.306 0 40 JIAB O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(OC(F)(F)F)cc1 16848342 WYQLDLYYYCJARD-UHFFFAOYSA-N 471.482 4.414 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(S(=O)(=O)c1cccc3nsnc13)CC2 19078905 ZYSGWJQOUXBFTO-HSZRJFAPSA-N 467.572 4.045 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20010671 RPFQGZHZWMTHHY-SFHVURJKSA-N 472.994 4.417 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20012330 IRMHVZDPFNPDRS-LJQANCHMSA-N 470.566 4.211 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(C)c1 20022697 RSAANRZXNXWYMO-INIZCTEOSA-N 483.428 4.044 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1OC 20461967 QJFSLBKEBSRUHH-QHCPKHFHSA-N 480.586 4.336 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 20488062 DDDAZWCCKFYUBD-LJQANCHMSA-N 468.575 4.167 0 40 JIAB CN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O 20582668 BJMMVLKJNWPOJE-UHFFFAOYSA-N 480.493 4.032 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2coc(-c3cccs3)n2)c1 21578415 CMPAINCSLFGRSF-UHFFFAOYSA-N 475.592 4.001 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1 23474357 SXAWBYARGJRLFM-UHFFFAOYSA-N 450.922 4.322 0 40 JIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCN([C@H](C)c2nc(-c3ccccc3)no2)CC1 24819815 MDINACGWQTZWEA-MRXNPFEDSA-N 463.563 4.209 0 40 JIAB CC1(C)CC(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)CC(C)(C)N1 25140040 GYUGVJFVUVERJL-UHFFFAOYSA-N 456.033 4.241 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCC2)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26301492 YCHZSCPGXPYSRU-UHFFFAOYSA-N 495.933 4.022 0 40 JIAB COc1cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3OCCc4ccccc43)cc2)cc(OC)c1OC 26504612 QFHDMHCZWMKMGF-DEOSSOPVSA-N 476.529 4.009 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2cccc(OCC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 30853278 UTQWEICZYUWNEU-UHFFFAOYSA-N 486.565 4.135 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 30854572 PENBFDLFOWDCTL-UHFFFAOYSA-N 486.565 4.005 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 31873491 XLNYRGQAMDIVKH-UHFFFAOYSA-N 452.511 4.308 0 40 JIAB Cc1cc(I)cnc1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 32125365 WSWATOUQQJYGNI-UHFFFAOYSA-N 469.348 4.156 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Br)cc1 32604154 UYAKATFKDHFQPX-UHFFFAOYSA-N 461.341 4.187 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 32945227 ZBWMXQHEQZSXQW-SELVFMLMSA-N 459.608 4.110 0 40 JIAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)n2C)cc1 33655425 MMKBUGWYZUTPFW-OAHLLOKOSA-N 454.552 4.035 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1 33731347 MAZINARDUHCINC-OAHLLOKOSA-N 455.559 4.299 0 40 JIAB Cc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)c(F)c4)nc23)cc1 35424788 LZSZWDPVFXFYRU-UHFFFAOYSA-N 457.465 4.231 0 40 JIAB Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)c32)cc1C 36705178 SHZQBTFCNSLSAZ-UHFFFAOYSA-N 461.547 4.243 0 40 JIAB COc1ccc(-c2cc3c(O)nnc(SCc4nc(-c5ccc(C)c(C)c5)no4)n3n2)cc1OC 38655097 UVXTZQKAOCBWLJ-UHFFFAOYSA-N 490.545 4.473 0 40 JIAB CC(C)Oc1ccc(NS(=O)(=O)CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 40152802 FNDKYZLRIMFFSU-DEOSSOPVSA-N 452.576 4.316 0 40 JIAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N(Cc1cccnc1)C[C@@H]1CCCO1 40156854 VRIRVOCXGKYRHF-FQEVSTJZSA-N 473.499 4.048 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 46086461 NPRORWLVQOCGTA-DHIUTWEWSA-N 452.595 4.029 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 57417000 FDNUGTPSNVKRDN-UHFFFAOYSA-N 453.564 4.362 0 40 JIAB Cc1cc(-c2csc(-c3ccc(S(N)(=O)=O)cc3)n2)c(C)n1C[C@@H]1COc2ccccc2O1 62595264 MFXIENWKZRRMSQ-GOSISDBHSA-N 481.599 4.383 0 40 JIAB COc1cccc2cc(C(=O)NC[C@H]3CCCO3)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12 67294017 BLXOGZGMOBGPHO-LBYPAGOHSA-N 462.424 4.481 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1CC 72191548 SDDIPZQUVGKSQX-UHFFFAOYSA-N 470.551 4.013 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3c(c2)OCCO3)cc1 85878253 LBLVPNZBQHJRGF-QGZVFWFLSA-N 472.449 4.386 0 40 JIAB biogenic CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 100204630 WAIRFQFSKLYDKH-NPWIQSMTSA-N 469.324 4.371 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101179245 MUUZFFUDOQWBMA-GPXNEJASSA-N 494.931 4.417 0 40 JIAB C[C@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1Br 113480661 SJTSRHLKVBXNHK-KKUMJFAQSA-N 492.464 4.075 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc(C(F)(F)F)c1 138867372 ALPWOPUJKQSRKL-UHFFFAOYSA-N 484.279 4.358 0 40 JIAB CN(Cc1ccccc1F)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 222541465 MPEZVIRJTATIDX-HNNXBMFYSA-N 459.370 4.192 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)NCc1cccc2ccccc12 222713758 PVZGPQYXWYIXIX-UHFFFAOYSA-N 464.518 4.475 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 223320204 UACWMKAJLGNXQZ-LJQANCHMSA-N 467.393 4.497 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C)cc1 223646223 HIXLIMCPXUCPPD-MRXNPFEDSA-N 450.973 4.182 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)O2 223715526 TVXUHABSBKWXEA-QHCPKHFHSA-N 488.650 4.004 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCOc2ccccc2)cc1 223749508 MQJLOIMQJYRYQK-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2cccc(Cl)c2)cc1 223837678 HNGOHXRCOLFDSH-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3cc(C)cc(C)c3)cc2)S(C)(=O)=O)cc1 224069194 VBMGUQBOMWPOCY-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224357427 MXIIBAPNAGSLQW-VIFPVBQESA-N 456.820 4.430 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1)c1ccc(OC)c(C)c1 224536781 KVOSKQMTSKDCMC-HSZRJFAPSA-N 458.624 4.121 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 224714113 MKJUJBVHNSJJRF-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 225385260 UDNJKDOEZDGWCX-ROUUACIJSA-N 465.025 4.345 0 40 JIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 225659601 AVWQLQHTSWELAR-QGZVFWFLSA-N 462.637 4.329 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C[C@@H]1Cc1ccc(F)cc1 257217684 DACQVJNHIFDXJJ-QHCPKHFHSA-N 473.552 4.055 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCC(CC(=O)Nc3ccc4nccnc4c3)CC2)c1 257247867 JAXSSWDDELSGCO-UHFFFAOYSA-N 468.561 4.064 0 40 JIAB CN1C(=O)CCCC[C@]12CN(C(=O)c1ccccc1CN1CCCC1)C[C@H]2c1ccc(F)cc1 257256774 KMVRKVOMJUBOEH-LBNVMWSVSA-N 463.597 4.432 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)CCN(C(=O)Cc2ccccc2)CC1 257295627 QZEWCVDKPPBPQN-QHCPKHFHSA-N 474.601 4.322 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408584341 OJTLHFFPWUTAGU-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)C2CCCCC2)cc1 408623391 QLSXARYNJGBKJP-UHFFFAOYSA-N 465.015 4.379 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408656297 NFGMUIIJQILQGT-HNNXBMFYSA-N 493.343 4.093 0 40 JIAB CSCC[C@H](C(=O)N1CCCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408678467 FOOQKOVQRHEPSH-IQTFSTCVSA-N 488.653 4.403 0 40 JIAB CSCC[C@H](C(=O)N1CCCCCC1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408678469 FOOQKOVQRHEPSH-OVPRBVAASA-N 488.653 4.403 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccccc1 408927477 VVXYWUPSZXMWRT-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c2ccccc21 409193946 IOMLMAQZVRUPIG-NHDPSOOVSA-N 463.515 4.107 0 40 JIAB CCOc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409239375 PRBSSRRCNLPJKO-UHFFFAOYSA-N 452.576 4.178 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409327319 JCLLBGJQHBFESU-UHFFFAOYSA-N 459.575 4.420 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)NC2CCCCC2)n1C 409351878 XHFXZILDFUWQPA-LBPRGKRZSA-N 470.426 4.154 0 40 JIAB Cc1cccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 409409298 HADQVWJINUQVGG-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@H]2c2nnc3ccccn23)c2ccccc21 575443310 KIJCPWIETCURKI-IRLDBZIGSA-N 488.592 4.021 0 40 JIAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCCc2ccccc2)CC1 585274565 WSDQUFLAZMYJJC-UHFFFAOYSA-N 451.394 4.212 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccccc2C)Cc2cc(F)c(F)cc21 643581567 VFCXCRRZRFFWOI-UHFFFAOYSA-N 457.565 4.313 0 40 JIAB O=C(NCc1ccncc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584225 YGKMMARVYHDWHZ-UHFFFAOYSA-N 486.616 4.477 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 913671 HWDXDUQDQYYEDN-UHFFFAOYSA-N 490.581 4.041 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)no1 2135615 QJWIRXLSLVVFRW-UHFFFAOYSA-N 485.374 4.217 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)CCCC4)c2)cc1 2653192 SDUXWFPRXRHNQZ-UHFFFAOYSA-N 457.577 4.108 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3cccs3)n[nH]2)sc(C(C)=O)c1C 2658194 HZHWRBNAJVKYKA-UHFFFAOYSA-N 450.567 4.013 0 40 JIAB O=C(c1cnn(-c2ccccc2)c1)c1cc(F)ccc1OCC(=O)N1CCc2ccccc2C1 3323712 GEFSGVVLAYGPQM-UHFFFAOYSA-N 455.489 4.206 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2)CC1 4121779 GUTWRPSGFHSYOM-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)c1 6348632 SHHLUDNQRJAPLV-HSZRJFAPSA-N 451.548 4.258 0 40 JIAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)c1OC 8684751 NYOOGWYADCDYTN-JOCHJYFZSA-N 479.558 4.067 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(C)cc5)c34)CC2)cc1 8862040 HFHWTQFOXVAEEG-UHFFFAOYSA-N 492.626 4.380 0 40 JIAB CC(=O)Nc1ccc2c(COC(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3C)cc(=O)oc2c1 9125344 ZNLJHMKPHZVOEW-ZHACJKMWSA-N 475.476 4.450 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(C)ccc1n2C 9153666 KPRZPGIHWCBXCA-UHFFFAOYSA-N 480.568 4.213 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)C2CC2)cc1 9338419 ISCSYKLKNVRBDJ-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2 9413918 CHBGUQWQGCPTOF-LJAQVGFWSA-N 454.310 4.098 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)c(F)c1 9469307 YRJVZKMNSBNJHU-UHFFFAOYSA-N 483.547 4.298 0 40 JIAB Cc1ccc(C)c(CN2C(=O)[C@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)c1 9614487 USRYOFHRJWIGSN-DEOSSOPVSA-N 465.347 4.468 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 9661742 RAPSQLYPFVPKQO-LTBVCIIGSA-N 484.508 4.358 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)N1CCC(c2ccccc2)=N1 9779828 RFSNSXDBZSDHRW-UHFFFAOYSA-N 466.998 4.250 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)NC(=O)CO5)n3C)cc2C1 9793405 NOUZUWSVCPXIAR-CYBMUJFWSA-N 468.604 4.364 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 9869556 GNCDMJUTIPUBOA-JOCHJYFZSA-N 453.292 4.298 0 40 JIAB CCCCn1c(=O)c2oc3ccccc3c2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 9970007 UAUMGWIREZQPSB-UHFFFAOYSA-N 459.424 4.367 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1C 10337749 NRZPNWOHHSXTQT-UHFFFAOYSA-N 470.522 4.139 0 40 JIAB CN(C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)C(c1ccccc1)c1ccccc1 10413567 ODWBJVRJACQGPK-UHFFFAOYSA-N 458.587 4.154 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccc(C)cc3)c(C)cc2C)cc1 10435103 YPKXWNJYEYIDLU-UHFFFAOYSA-N 488.631 4.271 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)c1 10441167 CUAKIQQYZKWKLC-UHFFFAOYSA-N 466.559 4.260 0 40 JIAB COc1cc(C(=O)N2CCN=C2SCc2ccc(C(F)(F)F)cc2)cc(OC)c1OC 11757739 LFLJUQPRPOOHCX-UHFFFAOYSA-N 454.470 4.476 0 40 JIAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C2c3ccccc3Oc3ccccc32)c1=O 12072187 CAOFOXGLOJWDHF-UHFFFAOYSA-N 491.551 4.004 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1 12342217 FWRISXOUWSYXCU-UHFFFAOYSA-N 488.679 4.315 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3)nc2C)Cc2ccccc2)cc1OC 12372682 RJRBUIHNKXFDCS-JOCHJYFZSA-N 456.546 4.349 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)N(Cc3ccccc3)Cc3ccccc3)nn2c1=O 12569402 RAAMXHKYXSRUPI-UHFFFAOYSA-N 479.631 4.165 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)c1 12731287 RDIQRUOTXSQUIY-QHCPKHFHSA-N 469.582 4.276 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CC(c1ccccc1)c1ccccc1 12891560 JOZQGTAEIGRSPL-HSZRJFAPSA-N 465.619 4.040 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@@H](C)C(=O)N3CCC[C@H](C)C3)nc2c1 12912777 KFXPXARSRPQNDH-OALUTQOASA-N 493.629 4.165 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13101050 OJJXKTYRDBXCFQ-SFHVURJKSA-N 495.649 4.275 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1Cl 13142010 XJRDBSIAZFYOKM-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13507550 WWRWTJAIHMGADG-SANMLTNESA-N 491.588 4.172 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c(C)c1 14117514 JHZHXAMJEYKCSI-QGZVFWFLSA-N 464.620 4.387 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN(C)S(=O)(=O)/C=C/c3ccccc3)ccc2OC)cc1 14185137 DVFVSSGRALAJPV-FOCLMDBBSA-N 466.559 4.242 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(F)cc1 14405859 JGRRADUHJPFNDY-MJGOQNOKSA-N 478.471 4.287 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(CC)nn3c2O)CC1 16690245 VLCZKRNZNAXTOI-MRXNPFEDSA-N 484.409 4.229 0 40 JIAB COCCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccsc2c1=O 16845802 ZMBGWWAIKOGAPG-UHFFFAOYSA-N 468.482 4.466 0 40 JIAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)sc2c1 17247326 MCRLBRCGUZHFPP-IYBDPMFKSA-N 473.620 4.470 0 40 JIAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 19211219 TWBODVATLDMLGL-XMMPIXPASA-N 494.020 4.214 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19569164 ZUXFWZKSPUWNRH-AREMUKBSSA-N 483.620 4.158 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C 19940764 GZYCYEKZDFAOSL-HHHXNRCGSA-N 497.647 4.154 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20107805 KROJOVZVLYSOFI-UHFFFAOYSA-N 481.549 4.095 0 40 JIAB COC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OS(=O)(=O)c1ccc(C)cc1)C(=O)OC2 22063824 UEHFBCOBVAUDFJ-LZYBPNLTSA-N 488.558 4.192 0 40 JIAB in-vitro Cc1ccc2nc(COc3cccc(C(=O)N4CCN(c5cc(C)nc(C(C)C)n5)CC4)c3)cn2c1 22981561 YZPDJKVOSDYFGZ-UHFFFAOYSA-N 484.604 4.406 0 40 JIAB CCn1c(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nnc1N1CCOCC1 23055367 YNORDKISOUJIHA-HXUWFJFHSA-N 481.647 4.107 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 26100022 FXLZLXTZTNLVFS-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1ccc(C(=O)O[C@@H](COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1 26781906 FKUBCEIAPRCOMZ-KCFSFPSPSA-N 457.611 4.176 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 27663999 QUDCMWBTQGVUEQ-NSHDSACASA-N 467.168 4.178 0 40 JIAB COc1ccc(OC)c(CNC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c1 32578977 HXWSIMSCGBRHRE-UHFFFAOYSA-N 459.502 4.424 0 40 JIAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21)Nc1ccc(Cl)cc1 32615297 AYPPMNAWWDNUJW-UHFFFAOYSA-N 471.995 4.474 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)c2cc1Cl 32842859 JYBWICBDLRNQQK-AWEZNQCLSA-N 455.894 4.256 0 40 JIAB CCOc1ccc(-c2ccc(=O)n(CCc3nc(-c4ccc(OC(C)C)c(OC)c4)no3)n2)cc1 33309830 FMPYLENRALBFNS-UHFFFAOYSA-N 476.533 4.398 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 33535832 JTBRRYMVWQMFME-OAHLLOKOSA-N 463.538 4.329 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4ccccc4Cl)c3c2=O)cc1 35399665 NTYXCJUGQVHHHS-UHFFFAOYSA-N 486.959 4.378 0 40 JIAB Cn1ncc(C(=O)Nc2ccc(-c3ccno3)cc2)c1C(=O)Nc1ccc(-c2ccno2)cc1 36617936 CGOIAFYXJDXSRZ-UHFFFAOYSA-N 454.446 4.235 0 40 JIAB COc1ccc([C@@H]2[C@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CN[C@H](C)c2cccs2)cc1 37210652 NHVDFVQMDKPIRJ-KNYXRDEQSA-N 474.586 4.237 0 40 JIAB O=C(Nc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487438 JUBPOYUJPHJZDE-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB CCOc1ccc(CNC(=O)c2nnn(-c3ccc(C)cc3)c2-c2cccnc2)cc1OCC 38487473 JSBFSAWAPYXRFH-UHFFFAOYSA-N 457.534 4.365 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 38754973 RWAOSGPYBCDMBZ-LJQANCHMSA-N 452.576 4.461 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3nccnc3-c3nc4ccccc4s3)cc2C)CC1 39534673 ZKMUBYOXXHOQJE-UHFFFAOYSA-N 458.591 4.456 0 40 JIAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)c1nc2ccccc2[nH]1 40556186 MVXXRSWWDDCKJQ-VWLOTQADSA-N 488.613 4.437 0 40 JIAB CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 44847161 YPYBLYXPUXBJKX-UHFFFAOYSA-N 463.043 4.364 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Oc2cc(C)cc(C)c2C)cc1S(=O)(=O)N1CCCCC1 44904965 YLFCLOYSUUKNQO-LJQANCHMSA-N 460.596 4.201 0 40 JIAB COc1ccccc1CNC(=O)C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1 49006518 XTTQOTVNHMNETO-UHFFFAOYSA-N 487.535 4.479 0 40 JIAB Cc1ccc(C)c(Cn2c(CN(Cc3ccccc3)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1 57015990 NKQHRNPBECWKCE-UHFFFAOYSA-N 493.611 4.291 0 40 JIAB CC(C)(NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 58305212 NYKBCTFMYXSMOU-UHFFFAOYSA-N 470.367 4.436 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc2c1OCO2 66087917 BDLFMOVIPDWKKB-AWEZNQCLSA-N 474.391 4.406 0 40 JIAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCN(c2ccccc2F)CC1 67262896 WJTXLQWWGOUIII-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)N[C@@H]1CCc2ccccc21 67291221 LOTHOWYXUQKYNO-JOCHJYFZSA-N 485.565 4.069 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291527 XBWVQUZORJDTRY-UHFFFAOYSA-N 468.554 4.009 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)OCc1ccccc1 79006397 WMXFVQYEFNNROZ-SFHVURJKSA-N 481.330 4.470 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(OC)OC)cc1 101203057 TZOFGBODFLLKRK-BMEPFDOTSA-N 465.160 4.015 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(C2CCCCC2)C1 138681493 ZTDVBLLHLBTNAP-ZDUSSCGKSA-N 471.779 4.074 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 197558641 RWCOLTFEWFLPOH-MRXNPFEDSA-N 489.366 4.080 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223549428 IZSFCONHIYGEFI-DEOSSOPVSA-N 480.630 4.009 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223653743 YZSRKXDAUBOIHH-HSZRJFAPSA-N 460.640 4.341 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1OC 223894983 FZBIRGNVUQACSP-SFHVURJKSA-N 456.558 4.252 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223957213 SIPAUQZHQCIYSA-OAHLLOKOSA-N 467.393 4.497 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1 224656739 KIHLKANORBRWNF-UHFFFAOYSA-N 451.592 4.474 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)cc1 224686367 KOWRZMXPCFSEGX-UHFFFAOYSA-N 478.058 4.189 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1cccc(C(F)(F)F)c1 224797588 OQXUAEYJFJIHKT-UHFFFAOYSA-N 497.583 4.164 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)ccc21 225101108 KPXZQGVPXGCTQN-UHFFFAOYSA-N 473.601 4.222 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1NS(C)(=O)=O 225471344 HXBKYRZBEZPUNG-RBUKOAKNSA-N 495.051 4.354 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl 225471421 GHZVOVIFAMDLNW-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c1 225645117 DOHAURCTBZIKIC-OUIFVKKZSA-N 489.645 4.372 0 40 JIAB COc1cccc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)c1 257212408 CDGXCKPAIDLQKE-UHFFFAOYSA-N 450.579 4.399 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC(Cc2ccc3ncccc3c2)CC1 257241347 HXSQCIVUPXMKLI-UHFFFAOYSA-N 457.574 4.331 0 40 JIAB NC(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)C2(c3cccc(F)c3)CCCC2)CC1 257258036 KSDHZWMZJIKOBG-UHFFFAOYSA-N 456.533 4.340 0 40 JIAB O=C1O[C@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1c1cccc(Cl)c1 257277398 NXULVLDMYWSYNR-VWLOTQADSA-N 454.954 4.307 0 40 JIAB COc1ccc(C)cc1NC(=O)CN1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)c1ccccc1)C2 257326666 WYDKVNHUEKWSKH-UHFFFAOYSA-N 499.677 4.288 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260740145 LPLIZKJESHLCLY-GJZGRUSLSA-N 497.842 4.481 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408549044 WCJXEJVAKNKFTK-UHFFFAOYSA-N 465.575 4.350 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NC1CCCCCC1 408560499 CYYWXTAPMOOXOX-UHFFFAOYSA-N 454.951 4.498 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408586594 OCFXHDMAYXHBQW-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408645780 IHLDHJZMRYTIOP-IWMITWMQSA-N 468.937 4.152 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408653894 FOIFHSPKUNJVGR-NSISKUIASA-N 480.948 4.287 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 408669472 HDLSYTAMLHXUDH-UHFFFAOYSA-N 450.834 4.100 0 40 JIAB CCN(CC)C(=O)[C@@H]1CCCN(C(=S)Oc2ccc(C(=O)Nc3ccc4nccnc4c3)cc2)C1 408975538 MRVDZTZOOWGEQN-LJQANCHMSA-N 491.617 4.126 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(C)(=O)=O 409024161 AJWJQBVEKHASDM-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(I)c1O 409084796 QNVXHAUTJOZSMA-GDNBJRDFSA-N 486.375 4.128 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc(Br)cc1F 409189767 IJELSSRDAJYPNL-PKNBQFBNSA-N 479.327 4.312 0 40 JIAB CC(C)CNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409197414 DYYDZJNEAJZQJK-UHFFFAOYSA-N 473.820 4.066 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3F)o2)sc(C)c1C 409386035 QNIVNAQQPFZWMM-UHFFFAOYSA-N 465.528 4.374 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 409409705 QFCUXZPHWIGDIQ-UHFFFAOYSA-N 488.993 4.439 0 40 JIAB CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCCc1ccc(OCC(=O)Nc2cccc(C)c2)cc1 502505002 AGRACIVENMSJID-NDEPHWFRSA-N 499.611 4.207 0 40 JIAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)c(C)c1 890788 VGKNUMLLANXCGJ-IBGZPJMESA-N 465.575 4.252 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)c1 892164 JUBQSEVHMCYKHW-UHFFFAOYSA-N 480.594 4.005 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941712 NGLFFCHOIBJFMC-JOCHJYFZSA-N 476.916 4.038 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1cccs1 1103583 CVTPKGFLLPFLJI-JCAJYURWSA-N 496.997 4.383 0 40 JIAB O=C(N(Cc1ccc(Cl)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(F)(F)F 1378111 OYJZXHPAZUEPQU-UHFFFAOYSA-N 452.816 4.044 0 40 JIAB Cc1cc(S(=O)(=O)Nc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(S)cc1Cl 1645167 SMHTWIVCTDYRNM-UHFFFAOYSA-N 457.286 4.453 0 40 JIAB Cc1oc2cc(OC(=O)[C@@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 2124127 SFVPEDPUMOTXDQ-CQSZACIVSA-N 481.501 4.358 0 40 JIAB biogenic COc1cc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OCc1ccccc1 2263375 ASKNRHICSNLNJD-HMAPJEAMSA-N 459.502 4.092 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 2449054 KAPKAFXUUUKBNB-HSZRJFAPSA-N 450.535 4.087 0 40 JIAB COCn1cc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)cn1 2804805 FZWBFAMUMFQLMF-UHFFFAOYSA-N 456.837 4.183 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H]3CCCc4ccccc43)c2)cc1 3221246 MCPMJRGVMKGVPY-DEOSSOPVSA-N 450.560 4.328 0 40 JIAB COCCn1c(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O 3449988 SNQAPRCEEPCOJE-FQEVSTJZSA-N 485.993 4.010 0 40 JIAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1CC 3530499 ASBJXPVGLMVGGV-UHFFFAOYSA-N 486.572 4.343 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 4103143 FLHFYKNRDBZYFD-ZJSXRUAMSA-N 476.625 4.138 0 40 JIAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)cc1 4235506 VNUPXQPVYYEELN-ZYQDXHPFSA-N 474.513 4.301 0 40 JIAB biogenic,in-vitro CCOC(=O)C(C(=O)OCC)c1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1ccccc1 5086220 IOAIOVFYFWDOIY-UHFFFAOYSA-N 474.513 4.401 0 40 JIAB Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)cccc1-c1nn2c(C)nnc2s1 8832744 XQYHBBDIEBVXDM-UHFFFAOYSA-N 487.408 4.359 0 40 JIAB Cc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 9219056 AAQWRLURFNLTAY-JOCHJYFZSA-N 491.034 4.250 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(COC(=O)CCCOc2ccc(Cl)c(C)c2)n1 9248457 FOMNZKCOLFMAJW-UHFFFAOYSA-N 473.913 4.124 0 40 JIAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)Nc1ccc(Cl)cn1 9289641 QAOYPTPTYLAESE-UHFFFAOYSA-N 458.952 4.053 0 40 JIAB CCC1(CC)NC(=O)N(CC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1=O 9386140 LTGYZIFOKHZOQE-SFHVURJKSA-N 466.969 4.180 0 40 JIAB C[C@H](NC(=O)COC(=O)c1cccnc1SCC(=O)N[C@@H](C)c1ccccc1)c1ccccc1 9403414 WIAVCABVSMULRG-OALUTQOASA-N 477.586 4.085 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)c(C)s3)C2)cc1 9581259 YQMJTPNBLBNSPI-LJQANCHMSA-N 464.543 4.215 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 9601123 QNMPSBUXVFSWGP-UHFFFAOYSA-N 491.020 4.424 0 40 JIAB COc1ccccc1C(=O)Nc1nc(-c2nnn(-c3ccc(Br)cc3)c2C)ns1 9638897 OTNPVSVDPCUIQA-UHFFFAOYSA-N 471.340 4.118 0 40 JIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 9712196 KWHDYHBVRIQSPZ-UHFFFAOYSA-N 451.943 4.110 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1nnc(-c2ccccc2)o1 9831821 DQMXPJRCBPKWAR-MRXNPFEDSA-N 478.530 4.482 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2Cc1ccc(OC)cc1 9859018 IAYPEILVBQROFK-UHFFFAOYSA-N 479.554 4.299 0 40 JIAB COc1cc([C@@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 9934729 OOTDCJPFQKKLND-AREMUKBSSA-N 481.556 4.471 0 40 JIAB COc1ccc(Br)cc1-c1nc(Cn2nnn(-c3ccccc3Cl)c2=O)cs1 10198547 ALSAHOPLJZLDPI-UHFFFAOYSA-N 478.759 4.025 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1Cl 10332131 CPOUKJJKTRJYSM-UHFFFAOYSA-N 475.792 4.296 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10362119 RVUPDAGHUBFDQX-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N1CCC[C@H](C)C1)S(=O)(=O)c1ccc(C)cc1 10541285 ADKBAXVDJRGJKD-KRWDZBQOSA-N 450.988 4.111 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1C 11520136 YRWLAJICRHNWHN-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCc1c(C)sc2nc(SC[C@@H](O)COc3ccccc3)n(C[C@@H]3CCCO3)c(=O)c12 11772807 KUDRHBCAJHLJML-WMZOPIPTSA-N 460.621 4.040 0 40 JIAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)c(OC)c1 12415723 CZGKHDZMKYMVEQ-UHFFFAOYSA-N 476.514 4.397 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)CNC(=O)c1cccs1 12490392 LKYWHSQVLKQTTF-NRFANRHFSA-N 469.632 4.224 0 40 JIAB CCCN(Cn1nc(Nc2cccc(Br)c2)sc1=S)[C@H]1CCS(=O)(=O)C1 12545227 OLQGCGYXEZIVJM-AWEZNQCLSA-N 477.475 4.037 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12712115 ZCTBLTHOKBXNOG-CRICUBBOSA-N 472.593 4.010 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 12713413 KLEINDVPOBOVCQ-MHZLTWQESA-N 485.588 4.377 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccccc1OC 12780533 RMUINOWZTHSNRB-IBGZPJMESA-N 480.590 4.201 0 40 JIAB O=C(c1ccccc1S[C@@H]1CCS(=O)(=O)C1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12791310 SOGGKKOCLCPOHN-LJQANCHMSA-N 499.654 4.205 0 40 JIAB Cc1ccc(-c2noc(CCCSc3nnc(-c4ccc(OC(F)F)cc4)n3N)n2)cc1F 12861354 UMGLIMYFCWVEHK-UHFFFAOYSA-N 476.484 4.483 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 13039463 POXUWCXPQOAFMR-GOSISDBHSA-N 492.542 4.056 0 40 JIAB COc1ccc2cc([C@@H](C)C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)ccc2c1 13108898 IESIYDVCYWJBFZ-KEWOFRHOSA-N 464.587 4.097 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c1 14270967 SOZBOCGKHGDVOS-UHFFFAOYSA-N 465.510 4.012 0 40 JIAB CCn1c(CN(C)Cc2ccc(OC(F)F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 16587380 KNHAIEQTIHJEKP-UHFFFAOYSA-N 492.592 4.464 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 18244874 DAKLRVIWORURDB-CZAAIQMYSA-N 480.948 4.287 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1 18836639 AAXARJCEMFQFDC-UHFFFAOYSA-N 471.579 4.128 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1 19821588 SQSKKWPBZRJJIE-UHFFFAOYSA-N 491.935 4.337 0 40 JIAB O=C(COc1ccccc1/C=C1/NC(=O)N(Cc2ccccc2F)C1=O)Nc1ccc(F)cc1 20036308 QRVIFYNRASKGIO-FYJGNVAPSA-N 463.440 4.075 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233791 SNGXMJDUVOZFOX-HXUWFJFHSA-N 484.593 4.308 0 40 JIAB CCOc1ccccc1-c1nc(CC(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cs1 22305348 GEUGJFDVLAQRNY-HZPDHXFCSA-N 472.636 4.456 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 22428481 DZVOFCWOGJELPN-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB CCOc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 22530982 ISGWBQDIKWDRSB-UHFFFAOYSA-N 450.988 4.233 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1OC 23124284 YIAMMIDMUAXXLH-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1 23934907 NHGKKQZTJKODLF-GOSISDBHSA-N 467.664 4.090 0 40 JIAB CN(CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F)Cc1ccc(C(F)(F)F)cc1 24926223 VYQUSBDMTYNEQH-QGZVFWFLSA-N 459.390 4.444 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3ccc(F)c(NS(C)(=O)=O)c3)cc2)o1 25670648 DETGHWWXMXXAJV-UHFFFAOYSA-N 466.494 4.475 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1OC 30754538 DRZLVFIYKYNRAC-UHFFFAOYSA-N 488.993 4.439 0 40 JIAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 31246158 AEEWYYIYUQSJPQ-IBGZPJMESA-N 495.929 4.143 0 40 JIAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)N1CCCc2ccccc21 39719247 VYMSNZUNHOTGMX-UHFFFAOYSA-N 454.625 4.069 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Br)cc2F)cc1Cl 39986516 UHJWBWZLPUCMEH-UHFFFAOYSA-N 493.782 4.290 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 44791661 GZWFVANWSWJNLS-UHFFFAOYSA-N 454.617 4.240 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 44848078 FABIFQNBHPQSPT-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB COc1ccc(C(=O)N2CCO[C@@H](c3ccc(Br)cc3)C2)cc1Br 48363960 FDRRESAUMWXBMO-QGZVFWFLSA-N 455.146 4.434 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 57316363 FILIGZLDLZGACS-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB C[C@@H](NC(=O)C(=O)N[C@H](C)c1ccc(Br)cc1)c1ccc(Br)cc1 59461450 ZKGFRXVICAGODI-VXGBXAGGSA-N 454.162 4.266 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@]23C(=O)Nc2ccccc23)c1 59487380 ZENSQUXNPDFMBE-LPKQAODOSA-N 493.563 4.018 0 40 JIAB biogenic CCc1ccc(NC(=O)c2nnc(CN(C)C[C@@H]3CN(CC)c4ccccc4O3)s2)cc1 69899208 HNAMPLFCMJUVSP-LJQANCHMSA-N 451.596 4.072 0 40 JIAB COC(=O)[C@@H]1Oc2cc(C)oc(=O)c2[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 96335790 JRHUNPABBLSEHD-RBBKRZOGSA-N 456.878 4.255 0 40 JIAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102236690 YSMZYYANSCABBO-CJKMCJCZSA-N 496.199 4.234 0 40 JIAB O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc2ccccc12 102686650 FUKKCRWUMDKAFP-YPAWHYETSA-N 462.347 4.138 0 40 JIAB COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 102914518 AKSBUIYBTCXUBN-XPWALMASSA-N 476.916 4.173 0 40 JIAB CCOC[C@@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218240410 IFXFCJYVWYTJQT-QYZOEREBSA-N 458.805 4.024 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 222981190 SIAOCRYORREDMA-SFHVURJKSA-N 461.400 4.470 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223680499 NAZDYKNXMPRQIE-RTWAWAEBSA-N 463.588 4.018 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 223960821 MICFOIFVKCOSOV-DNQXCXABSA-N 454.559 4.403 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(=O)N1CCCCC1 224088575 NLCZZFQZRDLLKL-UHFFFAOYSA-N 462.637 4.009 0 40 JIAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 224196388 LNUJAENFDDXVHS-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(C)c1 224211531 PYKRFDGPZVBDQN-SFHVURJKSA-N 499.460 4.347 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224980682 QEEGQDOCLIWBRZ-SFHVURJKSA-N 462.015 4.370 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 225057465 ARPAMUYIWJCHCL-UHFFFAOYSA-N 456.593 4.331 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)ccc21 225087499 KYCINCHECKUQMI-UHFFFAOYSA-N 481.599 4.301 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@H]1Cc1cccc(F)c1 257315382 VBCHMIFILARQAP-HSZRJFAPSA-N 496.579 4.011 0 40 JIAB CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCNc2ncnc3ccc(C)cc23)n1 257337070 YRGMJPWUZFZAOV-JOCHJYFZSA-N 455.566 4.247 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 408553247 PKJMAAIUOFEGRL-UHFFFAOYSA-N 489.391 4.254 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 408650397 BCXIIWUTFZCTIS-IBPUDULPSA-N 474.557 4.133 0 40 JIAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O 408668607 VDYPLRBTDUBMKK-OAHLLOKOSA-N 462.889 4.493 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408786579 KWTDKKLPQZWLMN-OBVMJLIASA-N 456.564 4.189 0 40 JIAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)N(CCO)c1ccccc1 409136617 XUZBCAWZRRNKRW-UHFFFAOYSA-N 458.499 4.128 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 409159044 YXKRHMMJAKPJTN-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OC)n2CC)c1 409359503 OPWRBJYLQNPGMR-UHFFFAOYSA-N 498.605 4.492 0 40 JIAB O=C(Nc1nc(CC(=O)N2CCO[C@@H](c3cccc(Br)c3)C2)cs1)c1ccccc1 500278997 QEZSBAWTNNJROI-LJQANCHMSA-N 486.391 4.301 0 40 JIAB CSC[C@H](C(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 518245559 XPDNAALIBDYNRD-LVCYWYKZSA-N 480.565 4.214 0 40 JIAB CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@@H]2CCCCN2C)C1 601014517 MZINSDQMRYEADA-QFIPXVFZSA-N 468.594 4.365 0 40 JIAB O=C1N[C@@H](Cc2ccccc2)COCCCCN(Cc2nccs2)CCOc2ccccc21 2037988829 KJKHJQNORSSFEW-QFIPXVFZSA-N 465.619 4.176 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2cccc(OC)c2)C[C@H]3C(F)(F)F)cc1 884258 JYGZHURTSQZMSV-UXHICEINSA-N 460.456 4.491 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374370 AHEFUFMLVAKMNX-DEOSSOPVSA-N 474.609 4.474 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)c(C)c3cc2c1C 2155115 ADOIZCCZNDEESB-QFIPXVFZSA-N 477.513 4.223 0 40 JIAB biogenic CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2Cc1ccccc1F 2693492 BCLXRGJMOLTGHK-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2ccccc2N2CCOCC2)sc2c1CC[C@H](C)C2 3250304 XOWJFLGDPOLZCQ-IRXDYDNUSA-N 471.623 4.325 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 3362280 UVAKGGBNFQTEOO-UHFFFAOYSA-N 456.498 4.392 0 40 JIAB COc1cc(OC)cc(C(=O)Oc2ccc(Cl)cc2NC2=NS(=O)(=O)c3ccccc32)c1 3583319 MJDOBAVFZFMIGF-UHFFFAOYSA-N 472.906 4.137 0 40 JIAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 6181569 YAUIRLQDHFMTBK-UHFFFAOYSA-N 473.605 4.331 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1-c1cc2ccccc2cc1O 6878461 PLIFNQDHMJQUAA-UHFFFAOYSA-N 483.575 4.106 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c(=O)c12 8723919 XYTVXESSYGLVNX-OCCSQVGLSA-N 473.620 4.407 0 40 JIAB CCCN1C(=O)[C@@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O 8878627 IKHQMVAUFRDENE-HSZRJFAPSA-N 452.352 4.335 0 40 JIAB biogenic COc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1OC 8902861 LPPDRYKYVRIROL-UHFFFAOYSA-N 482.543 4.286 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303536 BYPHJRYCIBOSCT-ZDUSSCGKSA-N 479.031 4.325 0 40 JIAB Cc1nn(Cc2csc(-c3ccsc3)n2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9315452 LZVDNNBXMKMYIL-UHFFFAOYSA-N 456.618 4.485 0 40 JIAB CCN(c1ccccc1)[C@H]1SC(=O)N(CCN2C(=O)S/C(=C/c3ccccc3)C2=O)C1=O 9338824 DWLWLPSVMLJERV-RHYRFBSLSA-N 467.572 4.271 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c(OC)c1 9425497 RCBVNNYOVAJKTL-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccc3c(c2)OCO3)c1 9469390 HSRLLBDJGOKIGX-UHFFFAOYSA-N 472.570 4.304 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)NCCc3c[nH]c4ccc(F)cc34)cn(C3CC3)c12 9485455 LFUSFDQSJOMQET-UHFFFAOYSA-N 455.436 4.216 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nc(=O)cc(N)n3-c3ccc(C)c(C)c3)sc2c1 9518799 AMXRANOUHBYRFK-UHFFFAOYSA-N 451.577 4.080 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c1 9518984 UEXFFTVQNCFCND-QGZVFWFLSA-N 463.969 4.003 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(I)cc2)cs1 9599530 MHKWJISQINBDHC-UHFFFAOYSA-N 498.367 4.217 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 9708676 LAGOTSAXQGTPGH-UHFFFAOYSA-N 462.618 4.307 0 40 JIAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)C1=O 9713009 XOPUFGRAPUVYQY-IBGZPJMESA-N 486.903 4.065 0 40 JIAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)c1 9750363 RYENVCFZMQPBCK-QGZVFWFLSA-N 465.531 4.061 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 9865197 NRHCJFCIHTVBMG-HHHXNRCGSA-N 467.481 4.335 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccc2)cc1Cl 9983830 NVQCLPPUIYHDDM-UHFFFAOYSA-N 493.976 4.426 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)c1 10015384 LJBPWLRTDBIJGU-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326469 NWFODZBZYDATPS-SFHVURJKSA-N 450.560 4.074 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ccc12 10843205 FRGKHBQKQWSVGW-UHFFFAOYSA-N 478.545 4.373 0 40 JIAB COc1cc(OC)c(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1Cl 11604409 MSRLGJIHODLOHI-UHFFFAOYSA-N 478.929 4.478 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1 12484151 DSIXZDGJYIQIEA-OAQYLSRUSA-N 471.554 4.289 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3n2)cc1 12562615 PWEBRFKLDYDBNF-UHFFFAOYSA-N 461.543 4.413 0 40 JIAB O=C(N[C@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12786872 MWIDURBNIMBCGB-JOCHJYFZSA-N 476.570 4.333 0 40 JIAB CCC[C@H](NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC)c1ccccc1 12793678 PNUKHJFDXDXORZ-XLIONFOSSA-N 467.591 4.098 0 40 JIAB COc1ccc(NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc1OC 12899640 OWHYMWGSWAWZKL-UHFFFAOYSA-N 467.518 4.412 0 40 JIAB biogenic CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccccc1C 13028646 HHMNAROWHFHVDE-HHHXNRCGSA-N 491.636 4.185 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)c(C)c1 13061789 QFXZYJXPTDJFTB-UHFFFAOYSA-N 453.974 4.175 0 40 JIAB O=C(CCc1nc2ccccc2[nH]c1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13128215 GKSXKNGUDKUWLX-UHFFFAOYSA-N 488.538 4.068 0 40 JIAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 13129585 ZQEMAZMIILSWGG-IBGZPJMESA-N 463.555 4.483 0 40 JIAB COc1ccc(OC)c(CN(CCCN2CCOCC2)C(=S)Nc2ccccc2Cl)c1 13570147 PVAXKKVCQKXYQZ-UHFFFAOYSA-N 464.031 4.279 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccccc1 13856829 ZTENAZGKHLEEEX-YQMDMEMYSA-N 469.324 4.041 0 40 JIAB CCOC(=O)N1CCC(NC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1 13955493 BWYKHOLGJDHPTP-AREMUKBSSA-N 488.588 4.149 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 16038346 ZYGOTKFLKXJDRS-XQUALCHDSA-N 485.927 4.110 0 40 JIAB Cc1cc(C(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)n1-c1nccs1 16097340 HRDMCTRKZQPJHW-UHFFFAOYSA-N 496.614 4.086 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccccc2)c1 16194096 BLTMJCILBIGSLM-NTCAYCPXSA-N 469.541 4.088 0 40 JIAB CCCCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16742473 ICELBTLXHFLYEH-VWLOTQADSA-N 476.573 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccc(C)c(Cl)c4)CC3)nn2)cc1 17051147 KOPSPUNZAGVEKJ-UHFFFAOYSA-N 485.009 4.435 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 17960146 JLVNNONNSNYLHE-NRFANRHFSA-N 469.632 4.164 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19941685 JFWMVEAZCZKKBK-AREMUKBSSA-N 499.663 4.184 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccccc1 20014173 AIRHLNCSKMZLDS-HSZRJFAPSA-N 464.587 4.393 0 40 JIAB CC(C)C[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1 20038132 CFXVTYURBRMYNW-GOSISDBHSA-N 453.402 4.119 0 40 JIAB Cc1cc(COC(=O)CCc2nc3cc(C(F)(F)F)ccc3n(Cc3ccccc3)c2=O)no1 20052392 NCVOGPYKECLWEA-UHFFFAOYSA-N 471.435 4.436 0 40 JIAB O=C(/C=C/c1ccccc1)N[C@H](N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl 20132075 WIENXMLAIPAFIU-RJRNSMGGSA-N 452.813 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 20493937 BHHZUQORACZGER-UHFFFAOYSA-N 498.601 4.003 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430213 UOGQWFMSCSBLNV-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CCN(Cc1ccccc1)C2 23153828 WQDNELZGWJWQBP-UHFFFAOYSA-N 455.967 4.076 0 40 JIAB Cc1nc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)sc1-c1nccn1C(F)F 25163182 OPRALEZJQAZZCI-UHFFFAOYSA-N 453.858 4.300 0 40 JIAB O=C(c1cccs1)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1 25725342 FKVFXRQABJJCLJ-QGZVFWFLSA-N 455.605 4.422 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc(OC)c1OC 26090568 KFXKRWIHMBSFIC-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB CCOC(=O)c1c(NC(=O)Cc2csc(-c3ccc(OCC)cc3)n2)sc(C(=O)NC)c1C 32424776 RTCLKPCTKNCGIC-UHFFFAOYSA-N 487.603 4.296 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)c(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640791 WGFIPDIPQDNAJV-NVXWUHKLSA-N 457.404 4.277 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 33087598 RIEMWDYNORTTAE-UHFFFAOYSA-N 485.631 4.376 0 40 JIAB COc1cccc(NC(=O)Cn2cc(-c3nc(-c4ccccc4C)no3)c(=O)c3ccc(C)nc32)c1 33284086 ACUVJQKFGBHYCT-UHFFFAOYSA-N 481.512 4.378 0 40 JIAB Cc1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1NC(=O)c1ccco1 33527649 VMDURKWMYUXBFX-FYJGNVAPSA-N 493.516 4.446 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1 34870975 ZHJKSDQAMNNVAL-NBTNLBJRSA-N 471.550 4.073 0 40 JIAB Cc1nc(SCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2c(C)c(C)sc2n1 35343794 PIKXJILINHLHDQ-UHFFFAOYSA-N 497.690 4.108 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2nc(N3CCC(C)CC3)sc2c1=O 38653160 LVTFUGUSYMTERH-UHFFFAOYSA-N 475.615 4.288 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 38754358 FXLSMCOSSBJYBB-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CC[C@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(C)(=O)=O)cc1 49005147 MDBMOKCRTQNINP-SFHVURJKSA-N 452.580 4.490 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2cccc(C)c2)c1 57222844 MBAOTTOPHIKZRK-UHFFFAOYSA-N 473.573 4.121 0 40 JIAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cccc(C(C)C)c3)C3=C2C(=O)OC3)cc1 67289004 IYHCLXHZQNNCQG-JOCHJYFZSA-N 451.548 4.048 0 40 JIAB O=C(CS(=O)(=O)Cc1ccc(Br)cc1)Nc1ccc(N2CCCC2)c(Cl)c1 95393967 QAMKGDNFXXKRKG-UHFFFAOYSA-N 471.804 4.256 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)ccc1OCC(=O)O 96116266 GGDNIJLHUSJKEP-INIZCTEOSA-N 488.448 4.079 0 40 JIAB biogenic COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(F)cc2)cc(OC)c1OC 96335945 SERUDIVSEZFMDA-BWKNWUBXSA-N 491.471 4.490 0 40 JIAB CC[C@H](C)N1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 101479921 VXQBLUYFLVLSSJ-MWVRUIGXSA-N 479.374 4.316 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086807 QVKFTWBBLOQXEA-LBYRQTAISA-N 460.961 4.251 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 107747035 RIILFPPBQDAJTH-LJJBLSSYSA-N 490.968 4.322 0 40 JIAB CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C 123192691 FDUDUOISJCKURU-LGRJCINESA-N 478.626 4.185 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 222611653 RTFWRRSYZUKTMN-NZQKXSOJSA-N 454.611 4.401 0 40 JIAB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116762 OASNSSIZRMACIJ-BJKOFHAPSA-N 458.624 4.386 0 40 JIAB COc1ccc(CN(C(C)=O)[C@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 223259814 QJUXEQUWECKJSA-AREMUKBSSA-N 490.600 4.031 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223434260 NCUNPOXOGRBYJE-VWLOTQADSA-N 466.965 4.252 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223509182 WSMYKXRQLUXABL-GOTSBHOMSA-N 455.543 4.138 0 40 JIAB COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c(OC)c1 223750755 WWYBHMLTGQBIQI-RGEXLXHISA-N 468.531 4.192 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224796131 JLJGSSWTWCQBDE-QFIPXVFZSA-N 498.476 4.450 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccccc1 224808303 MFXWVIOFYXWIOU-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)ccc21 225093915 SNLQWKIBDUEXHY-UHFFFAOYSA-N 480.011 4.163 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)ccc1NS(C)(=O)=O 225415490 JUUNWCAWWJIBQC-UXHICEINSA-N 474.633 4.009 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225525701 BNDPYAZKEICGGC-CLJLJLNGSA-N 482.613 4.328 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 225544988 CFZWGWDRYAOWQT-HHHXNRCGSA-N 494.613 4.218 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)CN(CC)S(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 226055136 NCQJKSKRZMVYTF-UHFFFAOYSA-N 499.416 4.237 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCCN3Cc4ccccc4C3)n2)nc1 257219261 DGEYXBJAFZITMS-VWLOTQADSA-N 469.589 4.497 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3sc(NC(C)=O)nc3C)C2)o1 257258057 KSFOOEPKZKJCAJ-QGZVFWFLSA-N 454.552 4.017 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3ccc4[nH]cnc4c3)C[C@H]21 257292520 QLXQCMWJUSRUKB-FEDNAFIGSA-N 475.545 4.331 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)CC1 408546541 UDNIRTDFBXZGQY-UHFFFAOYSA-N 478.998 4.173 0 40 JIAB CN(c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1)S(=O)(=O)c1ccccc1 408616479 GSGYRUDTUFNJHT-UHFFFAOYSA-N 477.586 4.390 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408641457 LQOFGAZXBTYNAH-UQVXDKKUSA-N 492.959 4.309 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408643916 GPTDFFRHELFWAJ-ICSRJNTNSA-N 450.922 4.230 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408656195 MTKFGBVCPXSTNQ-HNNXBMFYSA-N 493.343 4.095 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc(C)c1Br 408658218 QHVAMUJHGXAXSQ-WMZOPIPTSA-N 473.367 4.157 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408664606 QSUCUKUMOHQRIJ-FEBSWUBLSA-N 487.339 4.324 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408669302 VRYCQXADYZXXOT-ZMYBRWDISA-N 484.936 4.070 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408673646 XILTZHCICVKIBV-HOJAQTOUSA-N 492.959 4.371 0 40 JIAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c1OC 408884509 URCBTOOFODUTPG-SXGWCWSVSA-N 466.437 4.398 0 40 JIAB O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)NCCc1ccccc1 409000342 VNZXONCCRCTWMT-VWLOTQADSA-N 474.557 4.164 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c(OC)c1 409251834 WOBYGBWYGZUXNP-SFHVURJKSA-N 468.575 4.315 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC)cc1 409330621 LCIHUCDEMYXTSD-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 409365343 ZDXOUOLNXGUZQN-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 409390698 LDXVLWSILKQSAM-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB Cc1cc(C(=O)N2CCC[C@]3(C[C@@H](O)[C@H](c4ccccc4)N(Cc4cccc(Cl)c4)C3=O)C2)on1 2037879024 DLVHHRUPTNFDIS-SHQBLQIYSA-N 493.991 4.394 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccnc2)n2nc(SCc3ccccc3F)nc2N1 646443 JNVICMZWBCBTGS-NRFANRHFSA-N 473.537 4.427 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCCc2ccccc21 911495 BEISJAXSBDBXIC-QHCPKHFHSA-N 458.566 4.211 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc(C(=O)OC)c3)cc2c1 914144 WFDNKPLLWAHOJT-UHFFFAOYSA-N 496.610 4.330 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1cccnc1 1342446 YECAIORWLPKFFD-UHFFFAOYSA-N 458.547 4.343 0 40 JIAB Cn1c(=O)sc2cc(S(=O)(=O)NC[C@H](Cc3ccccc3F)c3ccccc3)ccc21 1425219 QAHHPGVJLVWSJS-SFHVURJKSA-N 456.564 4.044 0 40 JIAB Cc1cc(NC(=O)COc2cc(S(=O)(=O)Nc3ccccc3)c(Cl)cc2Cl)no1 1427020 YSMMZSBPIHFIFZ-UHFFFAOYSA-N 456.307 4.108 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1cccs1 2058989 GCTRAHAPNUTIQW-VUZIPCMWSA-N 479.410 4.167 0 40 JIAB CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3c(C)c2oc1=O)C(=O)O 2114371 KAZRLJIGHUCVCL-FQEVSTJZSA-N 465.527 4.298 0 40 JIAB biogenic Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 2432807 UUOSSWBURFOJPQ-YDLHNXBPSA-N 470.356 4.041 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(OC)c(OC)cc3c2=O)cc1 2692554 SYFYNVXRJMIUFY-UHFFFAOYSA-N 479.554 4.299 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)c(C)c1 2693445 PTIKEZMXTFOWDD-UHFFFAOYSA-N 460.555 4.398 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)N2C1=O 2701056 YYINBVZKMFWTMH-IRLDBZIGSA-N 466.559 4.486 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 8383852 PXUSXHHTIDZJJC-CRAIPNDOSA-N 457.910 4.074 0 40 JIAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(OC)ccc3OC)CC2)cc1 8430610 HQULTUDAFMDMRS-UHFFFAOYSA-N 460.596 4.086 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4ccc(Cl)cc4)c(N)c23)CO1 8590263 SMQDVIHRIRIAST-UHFFFAOYSA-N 472.998 4.472 0 40 JIAB COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2O)ccc1OCc1ccccc1 8770208 NTLOFTWBMBYKEV-UHFFFAOYSA-N 482.558 4.017 0 40 JIAB Cc1ccc(C)c2nc(O)c(CN(Cc3nnnn3C3CCCCC3)C[C@@H]3CCCO3)cc12 8772690 PNVUPSJQVJOYGR-NRFANRHFSA-N 450.587 4.230 0 40 JIAB CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 8915552 VBQGUWVOYVQSQS-PMERELPUSA-N 494.547 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H](Sc2nnnn2-c2c(C)cccc2C)c2ccccc2)cc1 9126610 AFYWIDBIBGRUOP-QFIPXVFZSA-N 479.631 4.399 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nnc1-c1cccs1 9126961 FGKZHRCZRILUDT-LJQANCHMSA-N 492.626 4.413 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1 9128123 ZFCSRQGRVRJGHM-UHFFFAOYSA-N 470.391 4.149 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1 9258017 PIWJDJYFHJXXCO-MRXNPFEDSA-N 450.593 4.079 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3 9482091 ULNZPIXCYIYYFL-STQMWFEESA-N 488.610 4.037 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)n(-c2ccccc2)n1 9546635 LXJMLMOBQLJOOB-UHFFFAOYSA-N 499.662 4.080 0 40 JIAB Cc1nc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc5c(c4)OCCCO5)cc3)ccc2o1 9549027 FLYASKROFOZWGB-UHFFFAOYSA-N 479.514 4.351 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C(C)(C)C)ccc3OC)n2N)cc1 9669427 QFNWUWLGIXNTNP-UHFFFAOYSA-N 455.584 4.095 0 40 JIAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2c(C)c(C)sc2n1 9712568 OWCGFXWXNUVOQY-UHFFFAOYSA-N 476.649 4.132 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1ccc(OC)c(OC)c1 9731882 JSWNKYQERJXEBU-XMMPIXPASA-N 498.543 4.294 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9741116 JXEBROPPKSDTNG-QGZVFWFLSA-N 475.574 4.152 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c2ccccc2N1 9781447 QHGDMICGICONJT-UHFFFAOYSA-N 459.506 4.151 0 40 JIAB O=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1ccc(Br)cc1 9830296 XRMRNAMPFABXKD-UHFFFAOYSA-N 481.375 4.333 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccnc3)C2=O)cc1 9934195 MSRAQUVLHISIJT-NRFANRHFSA-N 464.909 4.110 0 40 JIAB CCn1c(S[C@@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9950021 UCHYWFFQEMYBGO-JOCHJYFZSA-N 486.663 4.152 0 40 JIAB O=C(CSc1nc2ccc(NS(=O)(=O)c3ccccc3)cc2s1)NCc1ccco1 9968500 FUOJRCDPYMCYAS-UHFFFAOYSA-N 459.574 4.099 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)c(C)c1 10370767 UPSPTRBPJUUEKT-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1=O 10461856 XZQJNGHJJHFPJS-INIZCTEOSA-N 458.356 4.289 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cc2c(s1)-c1ccccc1CC2 10707350 DKRXBRWHQCOBOR-UHFFFAOYSA-N 454.617 4.272 0 40 JIAB Cc1nn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1S(=O)(=O)N1CCc2ccccc21 11102292 OZUIOGUURBFGEK-UHFFFAOYSA-N 479.389 4.197 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCCC1 11558183 KBIRXBDSLVJPRC-ICSRJNTNSA-N 452.382 4.294 0 40 JIAB O=C(Nc1ccccc1C(=O)O)c1ccc2c(c1)C(=O)N(c1ccc(Br)cc1)C2=O 12354045 DQZULIWREJGDLG-UHFFFAOYSA-N 465.259 4.200 0 40 JIAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F 12412258 QCJZRGOOVHWRNJ-SFHVURJKSA-N 464.362 4.378 0 40 JIAB COc1ccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)C(=S)NCC(C)C)cc1OC 12474372 SUXFNTUWYHOOKZ-UHFFFAOYSA-N 467.635 4.429 0 40 JIAB Cc1oc(-c2ccccc2)nc1CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 12481864 RDLXQJAIWAUHHG-UHFFFAOYSA-N 451.527 4.499 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487431 JULDHUSXSNMJBP-AREMUKBSSA-N 485.540 4.256 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)ccc1C 12531901 XREHHRLMAHFAOW-UHFFFAOYSA-N 476.002 4.129 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC 12690468 FCXYTXOJNIAGKP-UHFFFAOYSA-N 489.528 4.100 0 40 JIAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12795367 DGLGAACSYYMNIG-XHNRSFOGSA-N 451.611 4.127 0 40 JIAB COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(Br)c(C)c4)CC3=O)c2c1 12863297 DQSWFLROVCFCAE-INIZCTEOSA-N 470.367 4.277 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 13117336 QBDBXBGVUJMMFV-KRWDZBQOSA-N 473.558 4.279 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 13145819 ZUZLFTLLNHWFRT-OAQYLSRUSA-N 486.568 4.169 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498467 ORJICTBOJPCUQL-XMMPIXPASA-N 466.630 4.164 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498630 QWOQBMSGBFZEMH-VWNXMTODSA-N 480.613 4.017 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501166 MTRVWGBLCDBVGB-LADGPHEKSA-N 464.614 4.288 0 40 JIAB Fc1ccccc1[C@@H](c1nnnn1C1CCCC1)N1CCN(c2nc3ccccc3s2)CC1 13503943 YBXDLEVEWJZQPK-QFIPXVFZSA-N 463.586 4.449 0 40 JIAB Cc1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)C2)ccc1Cl 13563384 HWTRQLCCIMYVRD-GYVBGXKYSA-N 451.032 4.134 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)o2)cc1 14903154 AIWGEYLTFLGBGI-HHHXNRCGSA-N 478.545 4.411 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1OCC 16035458 CIRMXOPXPFAMSH-PKNBQFBNSA-N 465.468 4.418 0 40 JIAB COc1ccc2nc(SCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)[nH]c2c1 18475651 HUKVPCAXTZDLMQ-UHFFFAOYSA-N 495.026 4.130 0 40 JIAB Cc1ccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)cc1Cl 19831787 FGMILNQXAQZTQW-XMMPIXPASA-N 464.993 4.441 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)cc1OC)C3 19957422 VRANEUHJSPVMSR-KRWDZBQOSA-N 473.529 4.481 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)Cc2ccccc2)cc1 20015559 ZQMXWTYRGRJUKK-HXUWFJFHSA-N 482.602 4.162 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)n1 20456049 OQAKYWLPCPDGFY-GOSISDBHSA-N 479.606 4.070 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3CCC(C)CC3)cc2)cc1S(=O)(=O)N1CCCCC1 20494631 VJMDTJTXUJZXAC-UHFFFAOYSA-N 485.650 4.354 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20676031 QITUCAZSVDIHLI-FCHUYYIVSA-N 465.550 4.359 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c(C)c1 20749897 UOQGHSVPVBASSB-IBGZPJMESA-N 478.570 4.239 0 40 JIAB C[C@@H](NC(=O)C(C)(C)C)C(=O)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 22524959 QRNMCKSZMHLTTP-RDTXWAMCSA-N 450.457 4.479 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCn1cnc2ccccc2c1=O 26127932 RWEVOTRBNLKSQJ-UHFFFAOYSA-N 454.479 4.061 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2cccc(C)c2)n1 27583283 VEHSADOVWRXEFX-UHFFFAOYSA-N 480.546 4.224 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1 29031664 SJWZGRWUKPQVOU-FQEVSTJZSA-N 461.349 4.075 0 40 JIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)OCC(=O)N2 29434990 SKJAKGLUCFHYSQ-UHFFFAOYSA-N 452.532 4.329 0 40 JIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1 30558519 CTSNFMGFUUHFBM-KBPBESRZSA-N 460.600 4.499 0 40 JIAB O=C([C@H]1CCCO1)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 32759316 SZGHEXHXUOXMRH-HSZRJFAPSA-N 450.970 4.016 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(-c2noc(-c3ccccc3C)n2)cc1OC 33013135 SBARZAGSDFQPAG-UHFFFAOYSA-N 459.502 4.424 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33615117 IPCNOJMHYVYBJY-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1 36659472 WMYYYHYACBQUTO-NRFANRHFSA-N 458.580 4.216 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)cc1OC 38487327 UVFLHJZJAZUUNA-UHFFFAOYSA-N 498.539 4.026 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2NC(=O)N(C)C)cc1 40135182 JVCVPBQWPIQADH-UHFFFAOYSA-N 452.536 4.142 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43727009 FVNZLHIKXZZWEZ-LRSLUSHPSA-N 462.864 4.470 0 40 JIAB Cc1ccc2nc(COc3ccccc3C(=O)Nc3ccc(NC(=O)[C@@H](C)n4cncn4)cc3)cn2c1 48308893 HEPVKQADVYXCKQ-LJQANCHMSA-N 495.543 4.265 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C 53276027 ACXRFOZINXTJCC-AVWDQLLDSA-N 478.555 4.112 0 40 JIAB biogenic COc1ccc(C)cc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985882 IFRCBPSJAGQFRK-XMMPIXPASA-N 466.559 4.215 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3F)Oc3ccc(Cl)cc32)cc1 64986158 QJLURRDXQKZZHT-OAQYLSRUSA-N 460.914 4.383 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 89646980 JYJPJLYBYBBVIQ-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB CCCCCn1c(CCC(=O)N[C@H]2CCCc3ccccc32)nc2c1c(=O)[nH]c(=O)n2CCCC 89953503 HBHNBQYWYWBPEA-NRFANRHFSA-N 479.625 4.003 0 40 JIAB CN1C(=O)[C@@H](NC(=O)Nc2ccccc2Br)N=C(c2ccccc2)c2ccccc21 95929336 UPJJYQAHAHVPRM-OAQYLSRUSA-N 463.335 4.411 0 40 JIAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c(OC)c1 96116026 BWZHEZLWTVEFJZ-QGZVFWFLSA-N 460.438 4.329 0 40 JIAB biogenic COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102765918 PUYIJNAEWMWCFW-PQNGQFLHSA-N 494.931 4.417 0 40 JIAB CCCCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1 113561559 MQBBRGQGPYZQLU-JNCYCUAHSA-N 482.558 4.259 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1c2ccccc2C[C@@H]1C 222785883 DWFWFCLSSADTMY-FQEVSTJZSA-N 476.598 4.493 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc2c(c1)CCCC2 223143314 BDWYJOQDECQYNS-RUZDIDTESA-N 470.635 4.242 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(Cl)cc2)cc1 223565042 HGSYZCWWYKAMQK-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224151153 VCPOYMPDFYEFLX-HSZRJFAPSA-N 450.579 4.257 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2Cl)S(C)(=O)=O)cc1 224670723 BFBVWFFNDLFFJK-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)c1 224676708 VRDDZBJZULJNCY-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)S(C)(=O)=O)cc1 225033076 UQLRJLSWIHNPIB-UHFFFAOYSA-N 481.599 4.127 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225070860 OCFLVXVEURKZFD-WOJBJXKFSA-N 457.574 4.440 0 40 JIAB C[C@@H](C(=O)NCCSC1CCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225089266 MFMSIALKCVPLBX-SFHVURJKSA-N 462.637 4.425 0 40 JIAB C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225194496 QBMUZOLJFHDRBF-NSHDSACASA-N 469.312 4.483 0 40 JIAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(OC)cc1)S(C)(=O)=O 225251949 MKXBGAJFPKTMOR-YADHBBJMSA-N 474.623 4.439 0 40 JIAB CC(C)n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225401498 PWSDQMODZSQOQA-LEWJYISDSA-N 455.609 4.013 0 40 JIAB O=C(NCCSCc1c(Cl)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505884 MJLGTPILYIHXTR-INIZCTEOSA-N 487.474 4.444 0 40 JIAB Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1S(=O)(=O)Nc1ccccc1 225607729 DDRJZUUULBLTIZ-UHFFFAOYSA-N 464.587 4.274 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225715148 FSEFFWHMVDQBLN-SFHVURJKSA-N 495.026 4.441 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)c1 225919931 CZMCDLXQGCCKJQ-ZWKOTPCHSA-N 491.451 4.444 0 40 JIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC[C@H](Cc4cn5ccnc5cn4)CC3)c2)n1 257222895 DVAHUEJCLQVWFD-FQEVSTJZSA-N 455.566 4.365 0 40 JIAB O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 257261687 LIKHIXWFENYAAB-ZJSXRUAMSA-N 455.555 4.214 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 260815318 WDYJTDCOLYNHCI-UQBPGWFLSA-N 480.586 4.146 0 40 JIAB Cc1ccccc1N(CC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1 408630214 PNRFIPIHNUIMQC-GXDHUFHOSA-N 489.641 4.048 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1C 408649786 LNFGZAFQTDFCDB-RTBURBONSA-N 450.922 4.148 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)N3CCCC3)c2)CC1 408701306 VYFYKNUYEXAZGK-UHFFFAOYSA-N 490.025 4.249 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccc(F)cc1 409055131 CUJAAFULGTXQIB-BZGJKYSBSA-O 457.312 4.149 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409064472 CNVCLGUFUFAOBJ-BZGJKYSBSA-O 457.312 4.149 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(C)cc2)C(C)C)n1C 409155646 LXJTWDJXFOWDQQ-JOCHJYFZSA-N 481.622 4.298 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccccc1N1CCOCC1 409215543 AVHDCMTVKFSHGZ-CPNJWEJPSA-N 491.491 4.217 0 40 JIAB CCn1c(=O)n(CC)c2cc(C(=O)N3CCOCCOc4ccccc4Cc4cccc(c4)C3)ccc21 643562797 QJDRSZWJARUSBW-UHFFFAOYSA-N 499.611 4.485 0 40 JIAB O=C(CCCc1ccncc1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643566859 ZNVZDSZXTNWFKP-UHFFFAOYSA-N 463.622 4.325 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376402 OUESAMSCNDUALN-AREMUKBSSA-N 465.513 4.115 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4F)CC(=O)N32)c1 2152641 ZBBGGEQFPBJEPM-LBNVMWSVSA-N 483.543 4.243 0 40 JIAB biogenic COc1cc(/C=c2\sc3nc(-c4ccccc4C)nn3c2=O)ccc1OCc1ccccc1 2369026 SMMIWPHOGIZDHF-HAHDFKILSA-N 455.539 4.262 0 40 JIAB Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1 2412930 PLKLULXRWFMWEX-IBGZPJMESA-N 457.552 4.160 0 40 JIAB aggregator O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O)NCCc1ccccc1 2687401 XCSHBAYPOGCFFL-UHFFFAOYSA-N 490.003 4.394 0 40 JIAB CCc1cc2c(COC(=O)c3ccc4c(c3)C(=O)N(CCC(C)C)C4=O)cc(=O)oc2cc1O 3424116 WGFVXDXFRCZFDH-UHFFFAOYSA-N 463.486 4.060 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1 3477437 SLFRYOKNBXFWAB-UHFFFAOYSA-N 467.543 4.177 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)c1 3654252 IYSAPYKLKYPACW-UHFFFAOYSA-N 453.541 4.436 0 40 JIAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)c3)nn12 4125384 NBXCJLOTAFXLAY-UHFFFAOYSA-N 466.592 4.167 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)s1 6860898 JYAPQYAYKJQHMD-UHFFFAOYSA-N 457.606 4.209 0 40 JIAB COc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)cc1 6973781 IRBMNEUNSZPBPJ-UHFFFAOYSA-N 483.546 4.384 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C)cc2C)c1 8611954 BWZHYOPXVGOSER-HSZRJFAPSA-N 480.586 4.075 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)c1 8685971 LZTYNCCXNMMTJM-UHFFFAOYSA-N 475.570 4.458 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CC3)c2)cc1 8725700 BUNMETNNGQNPEI-UHFFFAOYSA-N 450.560 4.348 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc(Cn4cncn4)cc3)n2)cc1Br 8752114 ICPWSSFQYNMHOQ-UHFFFAOYSA-N 470.352 4.473 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)cc1OCC 8825458 TZTGFDLXWYBJAZ-UHFFFAOYSA-N 475.541 4.231 0 40 JIAB COc1cccc(-c2c(NC(=O)CN3CCN(c4ccccc4)CC3)oc3ccccc3c2=O)c1 8844398 RKVZLKOOBMNGHY-UHFFFAOYSA-N 469.541 4.229 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1F)c1ccccc1Br 8894951 GOCSLQLSJZCWGC-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(Cl)cc4)nn23)cc1OC 9415413 WTSMFQPJTZJJFC-UHFFFAOYSA-N 455.927 4.193 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)c3ccccc3n2)o1 9544427 JCDFKUXKSWOKQU-UHFFFAOYSA-N 479.533 4.089 0 40 JIAB O=S(=O)(c1ccc(Oc2ccc(-c3nc4ccccc4s3)cc2)nc1)N1CCOCC1 9607926 BUVXRTLRUUSKHR-UHFFFAOYSA-N 453.545 4.172 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9632603 MBNZLNFWAOFGNG-UHFFFAOYSA-N 498.988 4.191 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cc(Cl)ccc4C)c3C)ns2)c1 9638510 YWNHXRGFKWKNOK-UHFFFAOYSA-N 470.942 4.326 0 40 JIAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)NCc1ccccc1 9668044 QDTGHXFEMUZNAS-UHFFFAOYSA-N 479.385 4.411 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)sc2c1 9714928 CKUUIIMKFMNUJZ-UHFFFAOYSA-N 484.534 4.447 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1Cc1ccccc1Cl 9780660 PRILCQSCVMQXCX-SANMLTNESA-N 477.948 4.219 0 40 JIAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9796443 FXQLTKZCRPCKFV-QFIPXVFZSA-N 453.542 4.263 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10335914 ACGOLYDPIBMWLG-UHFFFAOYSA-N 483.565 4.184 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 10441924 DWDGWSMXPVXEJF-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB CC(C)[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(F)cc1 10858162 AEYNMKDRUYZISV-IBGZPJMESA-N 464.467 4.012 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N([C@@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2 12529287 VTKNXZSQRWVHRK-KCWPFWIISA-N 456.542 4.292 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1 12740950 GRVZNQPZUAJNDH-QFIPXVFZSA-N 456.970 4.225 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C)N1CCCC1 12801465 NYVCDWLSBJUBIQ-JTHBVZDNSA-N 458.002 4.056 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 12820146 DLUZQUSHPMVDIQ-VXKWHMMOSA-N 486.609 4.467 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1 12911173 HBVVIDPCSFHEMC-HXUWFJFHSA-N 452.523 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(OC(F)F)c(Cl)c2)s1 12930625 JNLXGDUATIWTCW-CYBMUJFWSA-N 450.916 4.103 0 40 JIAB O=S(=O)(c1ccc2oc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc2c1)N1CCOCC1 12951199 MEMKCDVIXLTCML-UHFFFAOYSA-N 461.849 4.265 0 40 JIAB COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)Cc1nnnn1CCc1ccccc1 13494257 FVKVLPADMSLDNZ-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)Nc1ccc(Br)cc12 13635517 OFMVOSZCDVDPEG-JOCHJYFZSA-N 453.340 4.104 0 40 JIAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccccc2)cc1Cl 13647695 ZEBNAICFSNLSOL-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)NC(C)C 13679754 ZMHCDRMOXWWPJG-UHFFFAOYSA-N 454.548 4.213 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)ccc2OC)cc1 14075068 BBFIIQAQGQPRMR-NDEPHWFRSA-N 487.556 4.253 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](/C=C/c1ccccc1)C3 14607774 IHBQJMOIMVFTCK-BBVFFXRHSA-N 470.529 4.413 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(F)cc1F 15743014 FRGYSXMEYCQXOR-UHFFFAOYSA-N 460.458 4.179 0 40 JIAB COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1 16215255 UUNLTDUROIKHKX-FQKMCRJQSA-N 496.588 4.042 0 40 JIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C 16844269 GRJDKDUKSUHWLD-UHFFFAOYSA-N 473.595 4.267 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 20037387 SCUTXYSKQNEAOD-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB COc1ccc([C@H]2CSCCN2C(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1 20715648 VTVLZQYHFRGOIF-LJQANCHMSA-N 459.951 4.328 0 40 JIAB CCCn1cnc2nc(COc3cc(NC(=O)c4cccc(Br)c4)ccc3C)cc(=O)n21 21797208 PUOJTNCNKRUVRY-UHFFFAOYSA-N 496.365 4.203 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(F)c(F)c3)cc2)S(C)(=O)=O)cc1 22231967 XMBIPJNSMVCHKN-UHFFFAOYSA-N 460.502 4.257 0 40 JIAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 22246428 JTPISRNOZZRFPR-QFIPXVFZSA-N 489.424 4.468 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 22274192 RQQIZDOYIFHUGT-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CCOc1ccccc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 22276549 AKFMDUGUCRDPND-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22917356 RGXFVTZDESEMJF-UHFFFAOYSA-N 471.649 4.264 0 40 JIAB CCOc1c(Br)cc(C(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cc1OC 25918508 AVRTXJJZERZONF-AWEZNQCLSA-N 459.344 4.270 0 40 JIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCC[C@@H]1c1nnc2ccccn12 29078772 XLFLJSSHIXYJKA-JOCHJYFZSA-N 452.518 4.022 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)C[C@@H](NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1 32064329 AHRJSNSUUIZVIY-ATIYNZHBSA-N 487.579 4.421 0 40 JIAB O=C(O)[C@@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(c2ncc(Br)cn2)CC1 32088839 KOGQEGBJQPAAIU-JOCHJYFZSA-N 492.377 4.335 0 40 JIAB O=C(Nc1cc(-c2ccccc2)nc2ccccc12)c1cccc(S(=O)(=O)N2CCOCC2)c1 32860200 IOOJNULGBGBYSC-UHFFFAOYSA-N 473.554 4.175 0 40 JIAB O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)c1ccccc1SCC(=O)N1CCc2ccccc21 32966982 AJLPXDGOKLQAIZ-NRFANRHFSA-N 492.622 4.017 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 32991007 IPDKACSNPNYWEJ-UHFFFAOYSA-N 462.593 4.229 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)o1 34795600 MCGNYKHSMLSDRL-ZDLGFXPLSA-N 454.416 4.471 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC 34848908 UOIWZZSUQQSLHY-UHFFFAOYSA-N 482.602 4.404 0 40 JIAB C[C@H](NS(=O)(=O)c1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 36370278 QCOYPPMEIZENAO-FDDCHVKYSA-N 459.612 4.118 0 40 JIAB CN(CC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1)S(=O)(=O)c1cccs1 37127617 VGZPOCJTLFHYQK-UHFFFAOYSA-N 498.508 4.017 0 40 JIAB COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccc(F)cc1 40392234 SVMZDXCTXSKNFS-UHFFFAOYSA-N 486.482 4.255 0 40 JIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N(CCN(C)C)Cc3cccnc3)cc2)cc1 48313128 AVFNYJGBNYNXHK-UHFFFAOYSA-N 455.580 4.025 0 40 JIAB COc1ccc(-c2noc(CN3CCN(c4ncnc5sc6c(c45)CC[C@H](C)C6)CC3)n2)cc1 57352345 VMTYATXXYYJHRM-INIZCTEOSA-N 476.606 4.197 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(Cl)cc3)n2)cc1OC 57487217 BQJQUZLTVBNTFU-UHFFFAOYSA-N 452.898 4.192 0 40 JIAB O=C(NCCCS(=O)(=O)Cc1ccccc1)Nc1cc(Cl)ccc1N1CCCCC1 58265106 NZUJEYQSZLDRDN-UHFFFAOYSA-N 450.004 4.457 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC[C@@H](O)COc1cccc(Cl)c1Cl 60084154 JPTGOPISGMPNNC-CQSZACIVSA-N 454.741 4.311 0 40 JIAB Cc1nc([C@@H](NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c2ccccc2)n[nH]1 62628395 ALQJZLWNLNMABW-AWEZNQCLSA-N 476.183 4.250 0 40 JIAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C 67189949 LRSVGZQQQGUKKW-HXUWFJFHSA-N 480.569 4.093 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 85878810 IFCCIXNUNRNEOZ-VNRZQXBUSA-N 479.665 4.099 0 40 JIAB biogenic COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)NCc2ccccc2Cl)cc1 89438756 QLRZGUYUSZVSMT-UHFFFAOYSA-N 452.894 4.074 0 40 JIAB Cc1nc2ccc(NCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2s1 95950766 IWRLURPCYLZRKX-UHFFFAOYSA-N 458.609 4.138 0 40 JIAB Cc1noc(C)c1C12C[C@H]3C[C@@H](CC(CC(=O)Nn4c(S)nc5ccccc5c4=O)(C3)C1)C2 102223972 YYEFMJPCPXJRMP-NHNLOJCESA-N 464.591 4.288 0 40 JIAB O=C(CC(=O)C(=O)Nc1ccccc1)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 102951268 QHMRUIYNFKLZCE-NRFANRHFSA-N 455.466 4.188 0 40 JIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CNc1ccc(I)cc1 108197096 LLPSWBUTDUHGPS-LZYBPNLTSA-N 480.283 4.126 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 222668614 LUSHCQLUKLMCDD-MRXNPFEDSA-N 494.373 4.002 0 40 JIAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 222690875 KKFFSAWRMIKYMG-MRXNPFEDSA-N 478.998 4.167 0 40 JIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223121332 HUYVBSNVBOJPEQ-HSZRJFAPSA-N 464.949 4.345 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)s1 223219123 LSGUKDHFCJJNRU-UHFFFAOYSA-N 462.622 4.047 0 40 JIAB CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223579027 ZKYRVPLCYJAITF-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223826631 NSPBLCXWSPEBCS-HXUWFJFHSA-N 479.042 4.200 0 40 JIAB CCOc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223900978 JFWRXILZPLIRKF-UHFFFAOYSA-N 490.984 4.432 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2c(ccc3ccccc32)o1 224303339 XJYDBFGJIAIWEH-UHFFFAOYSA-N 464.543 4.179 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1CCc1ccccc1 224392326 NPPNHRLPFYUMHB-UHFFFAOYSA-N 492.641 4.455 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224510979 XLPICWYVPSSPQR-JOCHJYFZSA-N 478.058 4.105 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccc(F)cc1 224564445 LIZABZMDKQLSTF-UHFFFAOYSA-N 468.550 4.320 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccccc1F 224940384 JOXMFETUZGXTMT-UHFFFAOYSA-N 459.008 4.075 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c2ccccc2)cc1 225030239 HBBOBDAUCNLLTR-DEOSSOPVSA-N 456.995 4.316 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225469697 UTBORAQCPWDKBM-LBPRGKRZSA-N 458.183 4.462 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3Cl)CC2)cc1 225476416 WRSVASOZEHIVJB-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB Cc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225996462 PVLSFGPAQXWFOC-UHFFFAOYSA-N 460.047 4.464 0 40 JIAB Cc1cc(Nc2cc([C@@H]3CCCN(C(=O)CN(C(=O)C(C)(C)C)c4ccccc4)C3)nc(C)n2)[nH]n1 257269836 MROUJIYDDDBPLJ-HXUWFJFHSA-N 489.624 4.345 0 40 JIAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc12 257316050 VDXLSUHWUBQQPB-OAQYLSRUSA-N 486.620 4.306 0 40 JIAB Cn1c(COCC(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)nc2ccccc21 257326369 WWZDCZACEMWFTM-DEOSSOPVSA-N 475.980 4.488 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3ccc(C)cc32)cc1 260897669 OKBZUVDBAJJBQV-AREMUKBSSA-N 491.613 4.499 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3)C(=O)[C@H]2C1 408640818 JXNRFVDQUYFYLS-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408661265 MHUKYSACCPUXNW-GKIWIXTESA-N 466.921 4.146 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408666221 PBCLKMVPBYFDCI-ILWGZMRPSA-N 472.541 4.026 0 40 JIAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1cccc(C)c1 409171149 ZCODDCYXPAOXKI-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1=O 409199770 DJGJPINTVIVVCI-RSZPVBOMSA-N 482.558 4.391 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409238507 KSZMIKFOAGUOCJ-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCCn1ccnc1C 585272608 UNGFLWUCBISHPV-UHFFFAOYSA-N 483.584 4.214 0 40 JIAB CCn1ncc(Cl)c1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2=O)CC1 643588475 XNCULEDNAZSSIZ-UHFFFAOYSA-N 473.017 4.043 0 40 JIAB O=C1C[C@@H]2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646762 TXERVHZMOUIWNQ-ICSRJNTNSA-N 483.615 4.248 0 40 JIAB CC(C)c1ccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)cc1 1615119174 ICJGLPHUKFMQAC-RRPNLBNLSA-N 482.665 4.231 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCc3ccccc32)cc1 908450 GCWMQBDHZWGJHF-SANMLTNESA-N 478.556 4.032 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C1=O 1128024 DCDJNOCLOALGIR-YVLHZVERSA-N 492.347 4.246 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)cc1 1293895 CTVMGKYEVDIWTE-OAQYLSRUSA-N 467.909 4.448 0 40 JIAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339324 AOVMVYCGDNMJLI-AREMUKBSSA-N 499.527 4.107 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)s2)c(C)c1 2620300 ZBBHLDRRSJIDKM-UHFFFAOYSA-N 459.622 4.278 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3331538 NSSARYLXVKKSOW-FDDCHVKYSA-N 456.498 4.211 0 40 JIAB NC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 4177204 ZZXQIFVWVRHFSV-FQEVSTJZSA-N 457.939 4.023 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 6141973 LPBJJTBOULVIQP-KRWDZBQOSA-N 498.532 4.322 0 40 JIAB O=C(Nc1nc(-c2cccnc2)cs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 6244425 OETAVYRKKXUTLA-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB O[C@@H](COc1ccc(OC[C@H](O)CN2CCCc3ccccc32)cc1)CN1CCCc2ccccc21 8833892 XJJBGLFKQBAWFV-CLJLJLNGSA-N 488.628 4.072 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)nc3ccccc3c2=O)c1C 9284816 ZGPFADNKWSHSSM-UHFFFAOYSA-N 486.597 4.435 0 40 JIAB Cc1ccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1 9468684 GVJQHBQXBWSRKU-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1 9550398 UJXQHDORTSOANY-UHFFFAOYSA-N 465.912 4.194 0 40 JIAB CCc1sc2nc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)n3ncnc3c2c1C 9575666 CHWZGUNTZTVCLG-UHFFFAOYSA-N 455.975 4.217 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)n1C 9580291 VKQHZMWCYBBPHA-UHFFFAOYSA-N 461.547 4.044 0 40 JIAB COc1ccc(NC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1 9617175 GFQSYLXDLIMACA-UHFFFAOYSA-N 475.520 4.168 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 9631785 ANLMWHRJYMEJHI-UHFFFAOYSA-N 490.541 4.314 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4ccc(F)cc4C)cc32)cc1 9708663 PIUIUYOKBUJYRA-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB Cc1nn([C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9721405 NTXWHGIDCGSKCE-CVDCTZTESA-N 478.618 4.006 0 40 JIAB CCc1ccc(-c2csc(NC(=O)[C@H](C)Sc3nnc(Cc4ccc(OC)cc4)n3N)n2)cc1 9877363 UGINUDASPZFJQV-HNNXBMFYSA-N 494.646 4.397 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)OCc1cccc(C(F)(F)F)c1)n2CC(C)C 10072050 LLBBLURKIJAMCW-UHFFFAOYSA-N 494.514 4.037 0 40 JIAB C[S@@](=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 10275850 JJAIEVVLGINVAM-XIFFEERXSA-N 496.654 4.320 0 40 JIAB Cc1cccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1 10540830 LQMRYEWMZHTWIZ-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSCc1ccccc1 11119699 YIFQPNYEBXQTBG-UHFFFAOYSA-N 466.628 4.474 0 40 JIAB Cc1ccccc1NC(=O)c1nc(S(C)(=O)=O)ncc1N(Cc1ccc(F)cc1)Cc1ccco1 11914221 YJDVUNFKNNHTNX-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB Cc1cccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(Cl)cc2)c1 12437622 XGKSVTYFLFZUSB-RWEWTDSWSA-N 467.934 4.441 0 40 JIAB CC(=O)c1ccc(N2CCN(Cc3nnc(-c4ccc(Br)s4)o3)CC2)c(F)c1 12526586 NGMKJULJIRTFGD-UHFFFAOYSA-N 465.348 4.225 0 40 JIAB NC(=O)c1ncn2c(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)cc(-c3ccccc3)nc12 12558648 QRBXLYHCBJVGIP-UHFFFAOYSA-N 457.824 4.002 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCSc4ccccc43)ccc2Cl)C[C@@H](C)O1 12981554 BKPHMNOZQRZLKQ-SPYBWZPUSA-N 481.039 4.105 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13038960 ZPTNTEXKRJRYHZ-UHFFFAOYSA-N 491.613 4.297 0 40 JIAB CC[C@@H](C)N(C(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 13128046 LZZZPGLHGDSMHW-IEBWSBKVSA-N 499.585 4.087 0 40 JIAB CC(C)[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3)C(=O)NC(N)=O 13134179 HRYNLAJGOGPTEE-XIKOKIGWSA-N 488.610 4.023 0 40 JIAB CSc1nn(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc2)c(=S)s1 13147820 CYCQZSAANUEUEW-LBPRGKRZSA-N 489.600 4.340 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O 13164817 SXBFCFLWVNWBMK-JBEBIEQOSA-N 462.531 4.029 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nnc(NC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)s2)cc1 13548631 LIAPLGVFWYGSKO-TZMCWYRMSA-N 460.408 4.350 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1Cl 13678556 PLKCKZKUPIIIFS-UHFFFAOYSA-N 450.925 4.241 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc4ncccc24)cn3C2CC2)CC1 13728253 GIHSCHRCRWXREN-UHFFFAOYSA-N 485.563 4.418 0 40 JIAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1cccc(N2CCCC2=O)c1 14124585 MRZAWWTXBRACMV-UHFFFAOYSA-N 456.955 4.149 0 40 JIAB COc1cccc(NC(=O)[C@H](NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)c1 14184978 RRTGTTFXQLBSOV-AREMUKBSSA-N 493.629 4.339 0 40 JIAB COc1ccc(CCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 15229749 WXGZCSMSGDBUNE-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc2)C[C@@H](C)O1 15646757 HIBUZQALIFNYTA-CBGDNZLLSA-N 485.631 4.072 0 40 JIAB CC(C)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)sc2C1 15880202 XBPHZHTWCXIJBN-UHFFFAOYSA-N 496.658 4.303 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16001401 VZHMACPGRZDTGC-FXKZBUDASA-N 489.881 4.098 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@](Cc2cccc(Br)c2)(N2CCOCC2)S1 16138895 DIAZZYQFCFIMIY-NRFANRHFSA-N 460.397 4.134 0 40 JIAB O=C(Nc1ccc(Cl)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16846879 CBAOTQLJGSWCAU-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB Cc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccccc5F)CC4)nccn3n2)cc1 17051497 BKSCZWKNCKHQGG-UHFFFAOYSA-N 461.566 4.285 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1C 17053174 LUXWJFDGCKPJAP-UHFFFAOYSA-N 462.618 4.307 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)N(CC)Cc1ccc(Cl)s1)n2CC(C)C 18831216 GYSOGVCLSAEHDC-UHFFFAOYSA-N 494.061 4.039 0 40 JIAB O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 19877476 PXJBBDRWDTWZDZ-VWLOTQADSA-N 474.004 4.375 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)S(=O)(=O)c1ccccc1 20492945 OCVIJFRGTVFIBD-UHFFFAOYSA-N 488.613 4.255 0 40 JIAB Cc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 20493363 LBTUWBDLLRCHCQ-HSZRJFAPSA-N 454.617 4.363 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 20495614 XJBSDKVBHFVWOM-HXUWFJFHSA-N 483.428 4.127 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nn(-c3ccccc3)c(=S)s2)cc1 21231132 MCKJQSKNUFCBBP-CQSZACIVSA-N 494.689 4.469 0 40 JIAB CSc1nc(-c2cccs2)nc(C)c1C(=O)Nc1cc(S(=O)(=O)N(C)C)cc(C)c1C 22828555 KLFYJFFUVIFRRV-UHFFFAOYSA-N 476.649 4.355 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929502 KLOSRDKYVHPBFJ-SANMLTNESA-N 489.023 4.291 0 40 JIAB CCOC(=O)C1=C(CN2CCN(Cc3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 22946846 UXGUYSJASRYCOI-RUZDIDTESA-N 497.039 4.061 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccccc23)CC1 23109698 YGACFMNCLXYVQM-UHFFFAOYSA-N 452.576 4.410 0 40 JIAB CCCn1c(SCC(=O)c2cc(C)n(CCCC(=O)OC)c2C)nc2ccccc2c1=O 23532173 SKUCMOIRJZPDFF-UHFFFAOYSA-N 455.580 4.153 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cn1ccc(C(F)(F)F)n1)CC2 24445453 IPVUKMIRBSHOKR-FQEVSTJZSA-N 451.470 4.155 0 40 JIAB COc1ccc(OC)c(C(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c1 24829131 MAEURWMXGIPRGM-CCEZHUSRSA-N 481.526 4.156 0 40 JIAB O=c1c(Nc2ccc3c(c2)OCO3)nnc(SCc2ccc(Cl)cc2)n1-n1cccc1 28534731 WHLSZXGUZKOFJQ-UHFFFAOYSA-N 453.911 4.169 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccc(F)cc2)cc1 30872749 WQJLOLZPJBMMDF-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1OCC(=O)Nc1ccccc1 32109633 MJHVAFIDFVKAFQ-KGENOOAVSA-N 491.931 4.459 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCCC4)sc32)c1 32615766 SRYDGOLKBRMZTQ-UHFFFAOYSA-N 479.587 4.023 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2)CC1=O 33320793 YDCRCHAEDFUZMY-UXHICEINSA-N 457.530 4.005 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc4c(c2)OCO4)N2C=Cc4ccccc4[C@@H]32)cc1 33786600 OMCDFHKEKMZSKE-QYOOZWMWSA-N 478.504 4.122 0 40 JIAB COc1ccc2cc([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccs3)c(=O)[nH]c2c1 35313759 AADTZAYENOMQJG-DEOSSOPVSA-N 476.554 4.403 0 40 JIAB COc1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)c(OC)c1 35425247 LTALUXMAFJBOKL-UHFFFAOYSA-N 499.527 4.109 0 40 JIAB CCN1CCN(c2ccc(CNC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2)CC1 40151641 HHRNEIMVRGWROJ-UHFFFAOYSA-N 484.025 4.121 0 40 JIAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(Cc4cc(C)ccc4C)c(=O)n3c2c1 45943615 WVPWKELDSIVPQO-HXUWFJFHSA-N 489.620 4.050 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 57490254 FXHICWSONWDUCZ-UHFFFAOYSA-N 459.449 4.180 0 40 JIAB COc1ccc2c(c1)N[C@@]1(CCCN(CCCCN3C(=O)c4ccccc4C3=O)C1)c1cccn1-2 57719922 SROXKDMOZWTALT-MUUNZHRXSA-N 470.573 4.279 0 40 JIAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)n2)cc1 58310943 CPUBPVOSTLIRTD-HTAPYJJXSA-N 476.602 4.303 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 59332855 SRZZBUJQWWDNNK-ZDUSSCGKSA-N 456.262 4.354 0 40 JIAB O=C(CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cccc(CN2CCSCC2)c1 62587240 DEKRPMSCXPXFCW-UHFFFAOYSA-N 492.611 4.011 0 40 JIAB CCn1nc(C)c2nc(SCc3cccc(OC)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817451 HVBIEDUJQMTZLD-UHFFFAOYSA-N 450.564 4.279 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1CCC(C)C)OCO2 67689897 BFTMAMDTMIYWNZ-UHFFFAOYSA-N 473.576 4.166 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)c1ccc(F)cc1 89598289 QEJDMCKYARGXCZ-KRWDZBQOSA-N 467.518 4.001 0 40 JIAB COc1ccc(OC)c(-n2c(SC(C(C)=O)C(C)=O)nnc2-c2c[nH]c3ccccc23)c1 100830552 AAFDPOVEDMZDGE-UHFFFAOYSA-N 450.520 4.072 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 101170270 YGKZJMMUDTWTON-UHFFFAOYSA-N 467.576 4.257 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)[C@@H]3C2=O)cc1Cl 101261174 GRMWWGJHEYYPEX-IRXDYDNUSA-N 490.829 4.211 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102084184 BOGOVMWWRNKROX-IJEZIDCYSA-N 484.552 4.309 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 108165730 UMUCGGNIWPZJOZ-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 222590717 DLABVQRADQPVRX-QFIPXVFZSA-N 462.974 4.068 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4sncc4c3)CC2)cc1Cl 222600737 IFYWVBVKLXLUMF-UHFFFAOYSA-N 480.011 4.388 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 222680692 NWNHAXSAIOGIAF-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 222939961 VSNUBZVARYVRBM-HNNXBMFYSA-N 467.404 4.375 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223361107 KFWUAPYTNKRMRQ-RUZDIDTESA-N 450.966 4.415 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223646651 YFAFSICHCCJNFW-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223745040 PSPVDOHQLHLXNL-XZOQPEGZSA-N 479.558 4.054 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224764133 PTBGGCVEWZLVPO-SCLBCKFNSA-N 459.395 4.424 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2ccc(C)cc2)cc1Br 225194358 RHROXQKSJZAOCQ-INIZCTEOSA-N 483.428 4.122 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@H](C)c1ccc(Cl)cc1 225211253 XXFLOXFXRJNWEM-CQSZACIVSA-N 454.017 4.181 0 40 JIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C 225477867 RRGLCRMPMMAZEH-GOTSBHOMSA-N 499.662 4.077 0 40 JIAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 225566005 JPZAATUCGJGXCF-JOCHJYFZSA-N 454.592 4.428 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 225590830 XHQSYSMGJGUREH-UWJYYQICSA-N 478.998 4.066 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C(C)C 225671071 OEEHZQLKOCUOQC-BJKOFHAPSA-N 463.607 4.474 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCc3ccccc3)ccc2n1Cc1ccc(Cl)cc1 225782187 NITDOOOFDKUVKV-UHFFFAOYSA-N 458.992 4.286 0 40 JIAB O=c1c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3cccc(Cl)c3)nn12 254557000 AHWUCQJWESBORU-UHFFFAOYSA-N 450.863 4.187 0 40 JIAB O=C1CCC(=O)N1CCCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257233902 GRFVFMIRNLMDSR-GOSISDBHSA-N 462.472 4.078 0 40 JIAB Cc1cc(Nc2cc([C@H]3CCCN(C(=O)CN(C(=O)C(C)(C)C)c4ccccc4)C3)nc(C)n2)[nH]n1 257269835 MROUJIYDDDBPLJ-FQEVSTJZSA-N 489.624 4.345 0 40 JIAB O=C(CC1CCN(c2ncccn2)CC1)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257288196 PTHJFKOTWSGKPU-DEOSSOPVSA-N 477.012 4.481 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1 408526335 AWHMSRCAAGWYCT-UHFFFAOYSA-N 465.786 4.030 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c(C)c1 408562170 NSIMBSMAEWXCIF-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408598204 XYPMHRKRTLOFRS-IBGZPJMESA-N 495.345 4.256 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)c1 408643435 AYLRCURADOHMDW-UHFFFAOYSA-N 450.491 4.148 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(=O)O)ccc3Br)C(=O)[C@H]2C1 408682936 LTAIHFZYDQIUGF-HOCLYGCPSA-N 483.318 4.245 0 40 JIAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(I)c1O 408811620 NZUGWTIMSGRIGN-UHFFFAOYSA-N 485.298 4.298 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(F)cc2)cc1OC 409138068 ZOFPECCBGIPCRL-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409410828 QTDAXOOWTNOKNJ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1cccc(NC(=O)CSCC(=O)N[C@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c1 512046978 UASGEYBMQDARKZ-HSZRJFAPSA-N 474.586 4.349 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1cn(C)c3ccccc13)CC2 1549174862 SYLFIBWDBVZPIC-AREMUKBSSA-N 472.633 4.249 0 40 JIAB CCc1ccc(CN2CCCCCc3cccc(C(=O)N(C)C4CCC4)c3OC[C@@H](O)[C@@H](O)CC2)o1 2037978202 IAGCAKNPXRMUOA-RRPNLBNLSA-N 498.664 4.186 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1 684335 REJPWGLBEMWESM-JOCHJYFZSA-N 468.535 4.121 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1373610 CAFBVSNFERITQI-UHFFFAOYSA-N 494.571 4.018 0 40 JIAB COc1ccc(C(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CN(C(C)=O)CC4)cc1OC 1431302 IDSYVTWNRWABAN-UHFFFAOYSA-N 479.480 4.050 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)Nc2cccc(Cl)c2)cc1 2341767 JPVSUTWMMPHMLO-FSSWDIPSSA-N 484.984 4.411 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCn2nc(C)cc2C)cc1 2733914 ZRPWRNZCGHPQNV-UHFFFAOYSA-N 461.591 4.339 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3N3CCOCC3)ccc2C)cc1 3216425 SQLXGKPIUGZUGO-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB COc1ccc(-c2nnc(SCc3cc(=O)oc4cc(C)c(Cl)cc34)n2N)cc1OC 3308726 GDGNKKYQPQWZKM-UHFFFAOYSA-N 458.927 4.037 0 40 JIAB CCCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2sc3c(c2c1=O)CCC3 3318730 NMVSCZNAVCVFBI-UHFFFAOYSA-N 459.637 4.396 0 40 JIAB Cc1c(NC(=O)COC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 3343447 PBYVQMPIUAYQKL-OAQYLSRUSA-N 455.942 4.059 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)N1CCc2ccccc2C1 3447635 STSMKYUPHUKQPJ-UHFFFAOYSA-N 465.962 4.368 0 40 JIAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 4004312 KWYHBBKNDPGSTP-ZLNRFVROSA-N 495.988 4.289 0 40 JIAB O[C@@H]1CO[C@H](c2ccccc2)O[C@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 4726380 SRLUQJDMPIXUGC-ZKCBWOIOSA-N 476.525 4.059 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)C1 6088405 WFPOYLXDQPKBTI-ZIAGYGMSSA-N 477.435 4.461 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6410050 OYUOSKHJKQDLII-RPLLCQBOSA-N 498.631 4.046 0 40 JIAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3CCCOC)sc2c1 6631256 GASPUZLMFFNDRI-UHFFFAOYSA-N 484.607 4.116 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2C[C@@H](C(N)=O)Oc3ccccc32)cc1 8745421 HEFQGYTVCMWFGS-DEOSSOPVSA-N 455.514 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2ccc(Cl)cc2)cc1 8830839 ODSRPAWWFYTFBG-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 8867989 BTXYRJOUFOMVAS-XMMPIXPASA-N 464.562 4.477 0 40 JIAB O=C(COC(=O)c1ccc(CN2CCCC2=O)cc1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9245642 IJVLNMDZBPIJHN-UHFFFAOYSA-N 464.518 4.036 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(OC)cc1)S2 9295021 JJMSQPZPGFOYHL-VQTJNVASSA-N 473.986 4.299 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cc(C)n(C[C@H]5CCCO5)c4C)C3=O)ccc2c1 9494097 DBWLYHRJLMFVIL-LXFBAYGMSA-N 489.572 4.096 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4c(C)cc(C)cc4Cl)n3N)[nH]n2)cc1 9541970 PYZFZBKJDRPQOV-UHFFFAOYSA-N 467.986 4.358 0 40 JIAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@@H]1CC(=O)N(Cc2ccco2)C1 9582550 NKFDIPUZKCPZAZ-NSYGIPOTSA-N 451.450 4.118 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)OCc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)c2O1 9613235 AHPFQHXZSKCGOQ-UHFFFAOYSA-N 462.527 4.487 0 40 JIAB COc1ccc2c(CC(=O)Nc3nc(-c4ccc(N(C)S(C)(=O)=O)cc4)cs3)coc2c1 9671677 RLEIOVMMAMRQCI-UHFFFAOYSA-N 471.560 4.142 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccco1 9674292 JLAHHCWPGDNEBI-NHCUHLMSSA-N 458.543 4.439 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)NC[C@@H]1CCCO1 9729545 WNILYXNDGDTHBT-MJGOQNOKSA-N 454.571 4.103 0 40 JIAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 9737774 RFMPGDOHXIPULY-FQEVSTJZSA-N 472.607 4.279 0 40 JIAB CCOc1cc(C(=O)N(c2cccc(Cl)c2)[C@@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC 9833797 IVROZRDMGMFPSO-LJQANCHMSA-N 479.982 4.494 0 40 JIAB O=C(CSc1nnc(-c2ccco2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9877698 BBLNAIDOLAZGKZ-UHFFFAOYSA-N 455.517 4.488 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)c(C)c2)c1 9972659 MMMXCSLPKQNCAL-RPWUZVMVSA-N 489.524 4.395 0 40 JIAB O=C(CSc1nc2ncccn2n1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 10074389 FKWKNDPOIGFNPX-UHFFFAOYSA-N 451.571 4.353 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@@H]4CCCC[C@@H]4C)cc3)c(=S)[nH]c2c1 10274448 AKSLLWBSCXWJLN-MGPUTAFESA-N 465.575 4.202 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)c1 10314596 DGZXVFQCWFNMNQ-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10326937 LEEURHOQJFRVFB-QGZVFWFLSA-N 466.559 4.404 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2c(Cl)nc3sccn23)cc1 11059302 GAVXYMPWHRQGGM-ZDUSSCGKSA-N 498.948 4.494 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)ccc21 12550676 KNXBYIQVKZGMPC-UHFFFAOYSA-N 490.610 4.231 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@@H](Cc1ccccc1)N(C)C 12770071 UYFCJKWBHLNGGX-HSZRJFAPSA-N 454.574 4.451 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 12772359 BXKQMSNCGGQLBC-UHFFFAOYSA-N 463.500 4.220 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 12793059 FWJIAKVLTVZGCM-CZUORRHYSA-N 471.442 4.104 0 40 JIAB Cc1cccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c1 12905153 WEUCCDPBBSUWEP-UHFFFAOYSA-N 468.550 4.002 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C[C@@H]1Sc2ccccc2NC1=O 13000560 OXJCJYGIYPYOFK-INIZCTEOSA-N 471.888 4.259 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13095645 ROWVTOSYIFHGFF-UHFFFAOYSA-N 472.586 4.331 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@H](C)C3)n2C2CCCCC2)cc1OC 13132122 VCRZYNKVHARQPM-CALCHBBNSA-N 474.627 4.195 0 40 JIAB Cc1c(CCC(=O)NCCNC(=O)c2ccncc2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13624797 ZNHWSRWLXODSGT-UHFFFAOYSA-N 475.545 4.019 0 40 JIAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(NC(=O)C(C)C)cc3)s2)CC1=O 13944555 PLYAAKFHMPNUNL-GOSISDBHSA-N 477.590 4.468 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C3SCCS3)cc1OC)CC2 14342641 YRXAHXWULHXRPV-UHFFFAOYSA-N 461.605 4.155 0 40 JIAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3Cl)co2)s1 16047744 BMSNXIGWGNHKFE-UHFFFAOYSA-N 472.331 4.268 0 40 JIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16575358 VPGWMEXHJDNIMX-UHFFFAOYSA-N 498.342 4.151 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1c[nH]c2ccccc12 17947971 XOFNAIXYRGKGAW-OAHLLOKOSA-N 451.527 4.088 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19820791 XZAOPOCDATUQBV-UIOOFZCWSA-N 499.567 4.412 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009566 WQTKFSQNHLJYFW-OAQYLSRUSA-N 472.994 4.439 0 40 JIAB Cc1cc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c(C)s1 20015404 QVGIPUGIHQSCAF-CQSZACIVSA-N 455.561 4.251 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1 20017546 AYBGVUZCHLJGLW-LBPRGKRZSA-N 476.904 4.195 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)c(C)c1 20022726 FSPAXFLGKIKZAC-INIZCTEOSA-N 483.428 4.044 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1 20456032 PWSLGZRCDSLIPB-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1 20460299 QCYQBGARTQXHGE-UHFFFAOYSA-N 474.586 4.244 0 40 JIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 20494459 XKTRAHNUVXVXRO-QGZVFWFLSA-N 451.957 4.393 0 40 JIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cccc(OCC)c2)cc1 22572530 LJBGMPIGRCQPEU-UHFFFAOYSA-N 463.559 4.379 0 40 JIAB COc1cc(NC(=O)c2ccccc2I)ccc1N1C(=O)c2ccccc2C1=O 22818557 CGHCPWCNAVFNCF-UHFFFAOYSA-N 498.276 4.353 0 40 JIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)COc3ccc(F)cc3)cc2Cl)c1 22974825 IDOBDEATFRRVCS-UHFFFAOYSA-N 476.913 4.152 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1nc(CNC(=O)c3ccccc3)no1)CC2 24992503 AYTIKRUQKRIQOQ-RUZDIDTESA-N 490.585 4.226 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccc(F)cc3F)[C@H]2C1 32640914 SFSTYFQBAMWXHB-RDJZCZTQSA-N 491.354 4.141 0 40 JIAB CCCn1c(CN2CCC[C@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 32759686 OAFGGOMDTDTHGW-QFIPXVFZSA-N 486.638 4.051 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)[C@H]1CCCN(C(=O)N2CCCC2)C1 32921981 FTDCTZKHXSMILT-QFIPXVFZSA-N 457.578 4.083 0 40 JIAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3cc(C)ccc3C)n2)CC1 33309891 JKVDUIQXTLHWNB-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 35123661 ZIBLQZQETGNFLE-XEZPLFJOSA-N 452.376 4.213 0 40 JIAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ncnc3c2oc2ccccc23)CC1 35292516 QZDGZUVMHXTBSK-OAQYLSRUSA-N 450.926 4.456 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3F)n2)cc1 35682958 JCWTUJSHXANKRK-KRWDZBQOSA-N 494.548 4.166 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 44846019 LSOBQEKRNZFFHO-NRFANRHFSA-N 453.004 4.327 0 40 JIAB O=C(NCCN1CCN(c2nc3c(F)cccc3s2)CC1)c1cc(Cl)sc1Cl 56949762 KNVUTNAOENVIBD-UHFFFAOYSA-N 459.399 4.356 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1)S(=O)(=O)c1ccc(F)cc1 65591478 YYTKUWKGNSPONO-IBGZPJMESA-N 477.561 4.216 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(C)ccc5C)c(=O)n4ccn3n2)cc1 67290735 WGZVOIZWQAUBKT-UHFFFAOYSA-N 484.560 4.245 0 40 JIAB CCN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)c1ccccc1 71326916 HUWAAJWRAQCFOX-UHFFFAOYSA-N 467.525 4.205 0 40 JIAB CC(C)S(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)cc1 77100749 SZRXIWXPEGTYNB-RTWAWAEBSA-N 476.570 4.226 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1 107747226 VZCUXIGRVRNXCF-UHFFFAOYSA-N 479.540 4.269 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 222884653 KNCCNIUFJGCOKG-UHFFFAOYSA-N 471.391 4.008 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222983908 PBVMTVZZSBWCEU-OAHLLOKOSA-N 454.514 4.228 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1CCCN1CCOCC1 223205820 CYUFAUBXDPDCMY-ZEQRLZLVSA-N 453.656 4.083 0 40 JIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223269517 MGQIHEGHNGRRGG-RUZDIDTESA-N 488.584 4.480 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 223689673 YMICFAYUJVRUQC-XMMPIXPASA-N 456.583 4.115 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(Cl)cc2)cc1 223741105 FNRNGVXPPPTMSB-UHFFFAOYSA-N 450.988 4.240 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccccc2)cc1OC 223848209 GKHBVKSKYNEUIJ-UHFFFAOYSA-N 462.612 4.230 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224185987 DIHATONJNHQICT-SFHVURJKSA-N 459.395 4.344 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224536563 JHPKVWIFFOLOFR-HSZRJFAPSA-N 457.574 4.380 0 40 JIAB CCc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(CC)S2(=O)=O)cc1 224570474 TXNCVUIUCAHERR-UHFFFAOYSA-N 476.598 4.373 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)c(OC)c1 224795846 LTFVNJZFHSZPNQ-RPWUZVMVSA-N 457.559 4.462 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCCN1CCOCC1 225012133 UCAMZTXWEYIDAE-RPBOFIJWSA-N 467.683 4.137 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1 225443006 KDVRXMKXHQHKMH-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C 225693773 PDZKDHNYHGOPEE-SFHVURJKSA-N 461.400 4.326 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225762178 REYRVVJSUTTZEP-KRWDZBQOSA-N 465.000 4.350 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 257313657 UTOBWZLDZOSRBR-SANMLTNESA-N 462.525 4.401 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCCN(C(=O)c4ccc(-n5cccn5)nc4)C3)n2)cc1 257342520 ZPAOHTUZPGKWKL-HXUWFJFHSA-N 470.533 4.186 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 260830812 IAMXHHJDHBZJGM-GOSISDBHSA-N 466.559 4.082 0 40 JIAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1ccc(Cl)c(C(=O)O)c1 408542313 ILDZWHVKNMPTEQ-UHFFFAOYSA-N 483.731 4.022 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408619620 HUIVMIYQHHKCCC-VIFPVBQESA-N 471.284 4.326 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 408626954 YNNQMLWPEQRNIS-UHFFFAOYSA-N 495.601 4.123 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408670093 XDTKOEFRRSFRLT-UHFFFAOYSA-N 450.413 4.199 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)c(C)cc1Br 408672321 VREACXLWCVXPLI-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(Cl)cc3)c(=O)c2c1C 409116887 NKGVSZQFZWBKOS-UHFFFAOYSA-N 478.039 4.312 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OC(C)=O 409176363 LMXFTMIGGMTRDL-CIAFOILYSA-N 468.531 4.302 0 40 JIAB CCOc1cc(CO)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409265231 TUTDQQMCQZXJFA-UHFFFAOYSA-N 475.710 4.162 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409339958 NMLDHFVAZFPIMT-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)O 409341667 FXMDZOBLXDIJFQ-VXLYETTFSA-N 475.906 4.121 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409390464 FPQSONAGOBSBLC-XLTHYULKSA-N 482.514 4.057 0 40 JIAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 512095029 MTMUBWGAYWEHAK-HSZRJFAPSA-N 492.583 4.130 0 40 JIAB Cc1ccc(OCc2nc([C@H]3NC(=N)Nc4nc5cc6c(cc5n43)OCCCO6)cs2)cc1 517977580 YWAATBVPSOXVPR-NRFANRHFSA-N 462.535 4.038 0 40 JIAB O=C(N[C@H](c1ccccc1)c1nn[nH]n1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 618488198 NLHAOTKXXDVIBT-RUZDIDTESA-N 486.539 4.179 0 40 JIAB COc1cccc(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)c1 643564820 IERJMIFQJPKSCM-HXUWFJFHSA-N 450.579 4.228 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)CCC(F)(F)F)CC2)COc2ccccc2C1=O 643579772 JZOQDEIDLFLRCB-UHFFFAOYSA-N 470.532 4.289 0 40 JIAB CCN1CCn2c(-c3cccc(F)c3)cnc2C12CCN(S(=O)(=O)c1sccc1C)CC2 2055794304 DGLQHKKFHAMGEV-UHFFFAOYSA-N 474.627 4.075 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 664428 BKWGESARIOFMNP-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 960111 DHFJFKZTMAWHEE-HXUWFJFHSA-N 499.365 4.399 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 982745 LUKWEEIEEDAOMX-GOSISDBHSA-N 483.565 4.188 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2Cl)cc1 1470207 VGUSQOCNAKWILT-UHFFFAOYSA-N 474.995 4.479 0 40 JIAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(F)cc1 2219397 FAGDSBOVRYGMMT-QFIPXVFZSA-N 481.549 4.347 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)c4ccc5c(c4)OCCO5)cc3)ccc12 2620743 KPLXWUIBYRPETC-UHFFFAOYSA-N 486.476 4.491 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 2629168 DGTWSXWDJPTQCX-UHFFFAOYSA-N 462.579 4.490 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21)Nc1ccc(F)cc1 2691413 BLOJOBVBEZMCDY-UHFFFAOYSA-N 488.899 4.405 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3ccccc3c2=O)cc1 2693251 GCDAKPIFSCNNIW-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1 3023768 HQQVTEPXSXSZHM-UHFFFAOYSA-N 466.893 4.358 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)OCc2csc(-c3ccccc3)n2)c1C 3298388 VUYYYMCJOLOCHI-SFHVURJKSA-N 458.605 4.454 0 40 JIAB COc1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)cc1 3300439 PYLXCEWJANJDJI-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1 3330909 WLIPRXHZDQOVQS-UHFFFAOYSA-N 463.987 4.336 0 40 JIAB aggregator Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2cc1Cl 3366959 UANRUPXGKISEDM-IBGZPJMESA-N 496.368 4.305 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1 4166663 OXQUWHYJKYUSBK-UHFFFAOYSA-N 499.662 4.105 0 40 JIAB CO[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5664972 QMEUMOLROUFAFX-HTIBPXAXSA-N 490.508 4.054 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 8399535 FXDKTYDEHOKHDM-UHFFFAOYSA-N 455.559 4.221 0 40 JIAB O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccc3c(c2)OCO3)cs1 8884602 DVLKCBWZGAZNGY-UHFFFAOYSA-N 467.572 4.190 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C 8942001 KYPRSWGUPAAKKM-PKOBYXMFSA-N 469.607 4.176 0 40 JIAB CCCCc1cc(=O)oc2cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12 8951922 HYWCEKODDLAZFM-UHFFFAOYSA-N 463.530 4.159 0 40 JIAB biogenic COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 9094997 KFEPYNATEZBABB-UHFFFAOYSA-N 469.028 4.045 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccccc4N4CCCC4)c(=O)c3s2)cc1 9207044 CZZKIGDGKXRAMC-UHFFFAOYSA-N 460.559 4.373 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NC[C@@H]2COc3ccccc3O2)nnc1-c1cccs1 9223744 UMILJHSISGKVCZ-MRXNPFEDSA-N 494.598 4.053 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9302366 BREHBVLEEMIBIX-LBPRGKRZSA-N 479.031 4.247 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 9409313 ILFJTYCUGXVJME-UHFFFAOYSA-N 470.001 4.142 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)nnc12 9464348 WCFJGJLAMSWLPS-HZPDHXFCSA-N 467.570 4.341 0 40 JIAB CC(=O)N(c1nc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cs1)c1ccccc1F 9546652 GXINXYZZCADWIS-UHFFFAOYSA-N 492.623 4.439 0 40 JIAB Cc1nc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c2ccccc2n1 9586738 VEOWZZDHFCDGGV-UHFFFAOYSA-N 488.997 4.174 0 40 JIAB COc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NC[C@@H]3CCCO3)[nH]2)cc1OC 9674096 FAIXPXNSHRBLLD-SFHVURJKSA-N 471.554 4.287 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(oc3ccccc32)c1=O 9749509 BYEVTOYUIKGVDO-UHFFFAOYSA-N 451.504 4.402 0 40 JIAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1OC 9752741 PFAHCZLSSJLXRI-SANMLTNESA-N 460.555 4.492 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1cccs1 9779642 LENYVWXDYKNSNW-IBGZPJMESA-N 456.589 4.146 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1 9857297 KBFNHACNKDPCQY-UHFFFAOYSA-N 464.518 4.175 0 40 JIAB CCn1c(CCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9861772 LBNRXVBZURTSIN-UHFFFAOYSA-N 490.629 4.469 0 40 JIAB CCOc1cc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)ccc1OC 9934737 ZMIGWYCJZDDUSA-QFIPXVFZSA-N 499.955 4.284 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3 9955717 XGZPREMTPMOHOR-AWEZNQCLSA-N 483.619 4.058 0 40 JIAB CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)sc2c1 11121485 WNSDOTRRTPWUQU-UHFFFAOYSA-N 480.011 4.388 0 40 JIAB CCCn1c(CN[C@@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12559717 GQMLUBIJYVSEIS-FQEVSTJZSA-N 492.645 4.471 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2ccc(Br)cc2C)N2CCOCC2)cc1 12750107 SXOBOJCYFUNFIB-HXUWFJFHSA-N 479.440 4.048 0 40 JIAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 12806529 OJGLVQCKOWSLEC-SFHVURJKSA-N 463.540 4.381 0 40 JIAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1 12812321 RSOGQICSCOBEAS-CYBMUJFWSA-N 462.984 4.292 0 40 JIAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(SC(F)(F)F)cc1 12824197 XQNJUXCHGNGCDT-UHFFFAOYSA-N 458.527 4.403 0 40 JIAB CCOc1ccccc1OCCCC(=O)N1CCC[C@@H]1C(=O)Nc1nc2ccccc2s1 12934303 JTZXUVWNCJZYLV-GOSISDBHSA-N 453.564 4.484 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)N(c2ccc(C)cc2)N1 13038479 MXTXZPQYXDEABC-DNQXCXABSA-N 454.505 4.254 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)NCCN2C(=O)S/C(=C\c3ccc(F)cc3)C2=O)cc1 13100799 WMIAMVLHFUFWIE-QNGOZBTKSA-N 470.522 4.040 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499532 REOGVPMJBUQCBM-VWLOTQADSA-N 474.609 4.321 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c(OC)c1 13502210 FSXBMQSYOVHGDD-VWLOTQADSA-N 474.561 4.331 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507787 COVDIDGFBKJYEQ-SANMLTNESA-N 473.573 4.228 0 40 JIAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13681671 DWDBRKFFBWHOGL-UHFFFAOYSA-N 474.692 4.019 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 13684458 NQAOUNKXSHYYNQ-UHFFFAOYSA-N 462.546 4.256 0 40 JIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 14170868 KUSGKLCKVJWXOS-UHFFFAOYSA-N 472.570 4.235 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@H](c2cccc(OC)c2)N(C)C)nc1 14244715 HCOUPKWDQIMEGD-HSZRJFAPSA-N 454.596 4.020 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(F)c1F 14279146 AQCTZBUMPVHTQB-UHFFFAOYSA-N 487.453 4.466 0 40 JIAB COc1ccccc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 15974731 HOCNPLYQPYCNMJ-LIONHTAISA-N 450.494 4.094 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)sc(C)c1C 16634904 YRJMGPSVILHADA-UHFFFAOYSA-N 471.501 4.069 0 40 JIAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc(Br)o1 16756890 SQESRMSUSHATNU-UHFFFAOYSA-N 470.370 4.079 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2sc(-c3ccc(F)cc3)nc2C)N2CCOCC2)cc1 18228051 GQZSFKKEJSSKSA-OAQYLSRUSA-N 455.555 4.070 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 19856413 MHDBXVAHMQJJTA-UHFFFAOYSA-N 479.602 4.223 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1)S(C)(=O)=O 19937776 UUJIVSPDPKJQQL-UHFFFAOYSA-N 454.548 4.069 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 20012346 JQYNMXKFXCNFRG-IBGZPJMESA-N 470.566 4.211 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 20459428 KQQJHLIVVNUCNF-UHFFFAOYSA-N 465.786 4.128 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3-n3ccnc3C)c2)cc1 20488955 KEZJUMYSZYSOQD-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB OC(CCN(CC[C@H]1CN2CCC1CC2)[C@@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 22063444 KQESRIXJIRNIGA-BHBYDHKZSA-N 473.705 4.441 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3Cl)C2)cc1 22258804 DDMARKOMWXXGHA-AWEZNQCLSA-N 471.804 4.450 0 40 JIAB CCOc1ccccc1-c1nc(CC(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cs1 22305344 GEUGJFDVLAQRNY-HOTGVXAUSA-N 472.636 4.456 0 40 JIAB CSc1ncc(C(=O)OCc2csc(CC(=O)NCc3ccccc3)n2)n1-c1ccccc1 22526356 ATTMTMCZQMNYJP-UHFFFAOYSA-N 478.599 4.267 0 40 JIAB O=C(c1cc2ccccc2oc1=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 22592761 CWGNMFAEIULKHJ-UHFFFAOYSA-N 451.832 4.213 0 40 JIAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NCc1ccc(CN2CCOCC2)cc1 24097265 PTMQFXUBFWLJMA-UHFFFAOYSA-N 472.010 4.446 0 40 JIAB CC(C)(C)c1ccc(C(=O)Nc2ccccc2NC(=O)CCn2nnc3ccccc3c2=O)cc1 24647348 JHXJBUZMHKYUQX-UHFFFAOYSA-N 469.545 4.370 0 40 JIAB CC(=O)c1ccc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl 32624152 KTEDCHNMUGJSAL-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)c1 33140890 DBYAMZRNAKHVAL-UHFFFAOYSA-N 463.494 4.054 0 40 JIAB CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 33665188 ZLWAEEBFNPSYNR-VDZJLULYSA-N 465.641 4.096 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O 34889485 VWECLGRTBUJHQW-ZHALLVOQSA-N 451.592 4.427 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2CC)c1 35085971 MWAOPUUZHKJSJQ-UHFFFAOYSA-N 468.579 4.483 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4cccc(OC)c4)c3c2=O)cc1 35400053 ASARRTPYAMTGAM-UHFFFAOYSA-N 496.567 4.042 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCN(Cc2ccco2)CC1 39997501 OIIPWUSRAQOAKT-UHFFFAOYSA-N 493.507 4.057 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cccc(Cl)c4)o3)cc2)CC1 41091669 MIQMCTJZLDBKTO-UHFFFAOYSA-N 482.993 4.395 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 44871925 GZINONVRGBLWTE-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4C)c(=O)c4sccc43)n2)cc1OC 48987004 JPVXLEYFUDOSJR-UHFFFAOYSA-N 490.541 4.028 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3[nH]ncc3c2=O)cc1Cl 51316611 GSLDUMWOWNZZBQ-UHFFFAOYSA-N 476.345 4.155 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)c3ccc(C)c(C)c3)o2)cc1OC 51317377 KDZJMSHJQPSNID-QGZVFWFLSA-N 457.548 4.379 0 40 JIAB CCOc1ccc(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)cc1Cl 57486245 WSQJUMHZUBTUKR-UHFFFAOYSA-N 468.962 4.402 0 40 JIAB COc1ccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)c(OC)c1 62001761 CXIQOSSJKXAUPO-MKMNVTDBSA-N 455.507 4.305 0 40 JIAB biogenic Cc1ccc(O[C@H](C)C(=O)NC[C@@H](O)COc2ccc(C(F)(F)F)cc2)c(Br)c1 62575453 TYQQCMVMPKQCIG-UKRRQHHQSA-N 476.289 4.100 0 40 JIAB O=S(=O)(Nc1ccc(I)cc1F)c1ccc(Br)cc1F 96171119 IBUISOXGBWCHTK-UHFFFAOYSA-N 474.064 4.133 0 40 JIAB CCCOc1cc(/C=C(\C(=O)OC)S(=O)(=O)c2ccc(Br)cc2)ccc1OC 96311065 MRYZZOLTJVUDDB-CPNJWEJPSA-N 469.353 4.234 0 40 JIAB CC(=O)N1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)CC1 96775189 NEDLBMSWPCJJHN-LIOVPRQVSA-N 468.648 4.097 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O)c1ccc2ccccc2n1 97986008 XOGLJQHXGPGSSS-CPNJWEJPSA-N 469.469 4.303 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 100894350 HUIYPMWXPZQSQU-VABKMULXSA-N 464.905 4.408 0 40 JIAB CN(c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 113937120 XBXIXFNNBCPQJB-UHFFFAOYSA-N 469.994 4.128 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 113946685 DPQJSGXMAZUHHE-UHFFFAOYSA-N 499.608 4.356 0 40 JIAB COc1ccc(/C=C(\C(=O)Nc2ccccc2)C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 215732361 SJWKDGZUBBMHFC-NHFJDJAPSA-N 483.568 4.269 0 40 JIAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 216427116 FKQVMUUNSZMNDI-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB COc1cc(C)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 222887192 HQQSWDZLGPHXJO-UHFFFAOYSA-N 450.604 4.408 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccc(Cl)cc1)c1ccccc1F 222936982 SFHLLXHUVQHBBH-UHFFFAOYSA-N 459.008 4.075 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1I 223450153 WVDQVWPREPENKI-MOPGFXCFSA-N 489.386 4.199 0 40 JIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223490499 NWENGRQVAKLGOK-SFHVURJKSA-N 467.791 4.077 0 40 JIAB CCCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)s1 223835458 ZJHQAVQSWDPPRS-UHFFFAOYSA-N 493.051 4.013 0 40 JIAB CCCC[C@@H](CC)CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224368250 IKQTZALNUZVYQL-QGZVFWFLSA-N 473.477 4.324 0 40 JIAB CC[C@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399907 IHFDVOBAZYVDSV-VWLOTQADSA-N 496.629 4.367 0 40 JIAB CCc1ccc(CC)c(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 225151042 APUAVUQRQOWZCO-UHFFFAOYSA-N 481.033 4.462 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 225205982 KSRGBKVGXBTUKN-JWQCQUIFSA-N 484.585 4.029 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(F)cc1 225350911 LMXNNMBOOMJPTR-XMMPIXPASA-N 456.558 4.469 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C)C[C@H](Cc4ccc5ncccc5c4)C3)c2)n1 257218689 DECYDKBYERJKSO-QHCPKHFHSA-N 453.590 4.284 0 40 JIAB Cc1cccnc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257248008 JBQRTQTXZXERFN-DHLKQENFSA-N 475.564 4.488 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)c(-c4nc5ccccc5[nH]4)c3)ccc21 257296728 REDNHKYCASADTL-UHFFFAOYSA-N 466.950 4.458 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2 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496.585 4.323 0 40 JIAB O=C1CC[C@@]2(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)Sc3ccccc3N12 514983430 PPKCELNRBLRDNQ-DEOSSOPVSA-N 463.538 4.378 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1cccn1 585270060 BJEQRBASIBPGTJ-SANMLTNESA-N 486.012 4.338 0 40 JIAB Cc1ccccc1-n1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)c2c1CCC2 589504070 XUWMJJALALERNS-SFHVURJKSA-N 498.583 4.124 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(C(C)=O)c3)[C@H]21 604419697 UGUGDBXGPDLVDC-SANMLTNESA-N 499.523 4.050 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4c(c3)CCCC4)CCO2)C1=O 643557661 YVRGPONYXOYQLA-PMERELPUSA-N 490.644 4.431 0 40 JIAB COc1coc(CN(CCOc2cccc(Br)c2)C[C@@H]2CCCS2)cc1=O 1617638295 WHFCHRPMNMCYII-SFHVURJKSA-N 454.386 4.188 0 40 JIAB O=C(NCc1ccc(CNC(=O)c2ccc(Br)o2)cc1)c1ccc(Br)o1 671102 XVILFRCXVZRACZ-UHFFFAOYSA-N 482.128 4.258 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2cccc(OCc3ccccc3)c2)N2NC(c3ccc(Cl)cc3)=NC2=N1 940675 PLTFLUJVUQWLIL-HSZRJFAPSA-N 471.948 4.356 0 40 JIAB O=C1N(c2ccc(Cl)c(Cl)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 1019923 SWWUPASRDOMLLD-JKSUJKDBSA-N 476.179 4.368 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc(OC)c1OC 1019998 JZENPSVYQOHXRG-SFHVURJKSA-N 450.472 4.025 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 1157266 RJPKWXCGWCOEJN-MFOYZWKCSA-N 480.311 4.377 0 40 JIAB Cc1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 1253540 GZWOEGISOZDBQJ-UHFFFAOYSA-N 476.602 4.267 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1Cl 2056608 UWJNTYRQNRNQGV-JKALPCAWSA-N 473.381 4.105 0 40 JIAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 2642581 OWKAXACBGUTIAX-UHFFFAOYSA-N 492.532 4.487 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NCc2ccco2)cc1 3239567 KJWLDZRGSUKUNG-SDNWHVSQSA-N 457.486 4.014 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Br)cc1Br 3274639 KSJWTZGRALABGS-UHFFFAOYSA-N 483.189 4.227 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)sc2c1CCCC2 3332382 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COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccccc1Oc1ccccc1 9226276 JBQHDQHBAPSMAY-OAHLLOKOSA-N 460.939 4.446 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)cc1C 9405300 QZYBQXPIRSZTQB-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 9424171 OCDDFPYOTNYXHO-HXUWFJFHSA-N 450.000 4.367 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9435380 MKZQJWRFZLFAIT-UHFFFAOYSA-N 478.973 4.264 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4csc(C)n4)o3)n2)cc1OC 9454638 FZRYXRDZRUMUJK-UHFFFAOYSA-N 489.604 4.297 0 40 JIAB COc1ccc([C@@H](CNC(=O)Cn2c(-c3cscn3)nc3ccccc32)N2CCCC2)cc1 9467287 UQYIMKHCACZOGE-HSZRJFAPSA-N 461.591 4.122 0 40 JIAB Cc1ccc(C)c(C(=O)COC(=O)C2CCN(C(=O)CSc3ncnc4ccccc34)CC2)c1 9492488 CKMHXZFDPBGOGG-UHFFFAOYSA-N 477.586 4.003 0 40 JIAB O=C(Nc1cccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1)c1cccs1 9516020 SWDSITQPGVTZNT-JOCHJYFZSA-N 475.570 4.421 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 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464.515 4.349 0 40 JIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 12799377 SPTFXHKGEFPWRM-UHFFFAOYSA-N 492.623 4.396 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1cccs1 12880639 FYIVBMCHEWUVOM-UHFFFAOYSA-N 481.393 4.353 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1 12932973 HQMYBIATWXMEMW-LJQANCHMSA-N 470.566 4.167 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 12995611 WNWZAJOTEUJPRV-KRWDZBQOSA-N 496.814 4.311 0 40 JIAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CCOc3ccccc3)CC2)c1 13026822 GUQBBMLKLRSOIP-UHFFFAOYSA-N 496.611 4.444 0 40 JIAB CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1 13027499 OQKFMFXULUGBRC-UHFFFAOYSA-N 466.582 4.071 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2C2CCCCC2)cc1OC 13132125 VCRZYNKVHARQPM-IRXDYDNUSA-N 474.627 4.195 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)c3cc(C)sc3C)nc2c1 13148540 RHHHRSFSJJDJDR-MRXNPFEDSA-N 472.588 4.015 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495711 YBAPHQCSPIWBMQ-NRFANRHFSA-N 476.537 4.105 0 40 JIAB COc1cccc([C@@H](c2nnnn2CCC(C)C)N2CCN(c3cccc(C)c3C)CC2)c1OC 13505366 DRYZYOQHCXAXOA-VWLOTQADSA-N 478.641 4.265 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506155 DTBPABKHOAQCON-RUZDIDTESA-N 491.613 4.320 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 13583350 HPUFYZNICPFWOQ-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccccc1 13584979 UFVFLECBBJRLNB-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SC[C@H](O)c3ccccc3)nnc12 14060715 AYCJCTWRPGHAKY-NRFANRHFSA-N 458.543 4.176 0 40 JIAB CC(C)(c1ccccc1)c1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 14095841 NWUNJFOKPKBUAI-UHFFFAOYSA-N 465.571 4.253 0 40 JIAB O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 15162245 AOJOSLDEHIPRBY-UHFFFAOYSA-N 454.552 4.008 0 40 JIAB O=C(COc1ccc(F)cc1)Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 15865562 GFLLFSGDFVTNPO-UHFFFAOYSA-N 453.857 4.084 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19820775 VZBCPMRLEKHOSB-UIOOFZCWSA-N 499.567 4.412 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1 20021255 UJMPMYFQZPKVFZ-KRWDZBQOSA-N 450.988 4.161 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(CC)cc1)S(=O)(=O)c1ccccc1 20112469 TUUWCPZJFMBEGR-UHFFFAOYSA-N 452.576 4.159 0 40 JIAB COc1ccc(-n2c(SC)nc(O)c([C@H]3NCCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1 20622719 KOBHMFQQSFIOAB-HXUWFJFHSA-N 468.966 4.038 0 40 JIAB CC[C@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255593 WGHDXKNCPYDQCU-UNMCSNQZSA-N 496.633 4.273 0 40 JIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 22268466 WKXUSTOWMLJADP-DEOSSOPVSA-N 482.602 4.321 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 22428622 KBKWPRQORIKTHY-IBGZPJMESA-N 468.575 4.167 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2ccc(SC)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697782 BKVZEHUTOFCGOV-AREMUKBSSA-N 497.636 4.281 0 40 JIAB C/C=C/c1ccc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 23115547 KJLPFHSOEXYUTB-GUWAZMKPSA-N 450.501 4.309 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)CC2=O)cc1 23150346 BTQYQFKYZKBOMF-MRXNPFEDSA-N 499.976 4.141 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c2)cc1 23385051 QFHAYLFURYOXLS-RUZDIDTESA-N 464.587 4.382 0 40 JIAB O=C(c1c(-n2cccc2)sc2c1CCCC2)N1CCC(NS(=O)(=O)c2cccs2)CC1 26114145 HYKLBIAKQLNEIF-UHFFFAOYSA-N 475.661 4.062 0 40 JIAB COc1ccc(C(=O)N(C)c2nc3ccccc3s2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 26958179 KZIQZLWTYFLBSP-IYBDPMFKSA-N 473.620 4.248 0 40 JIAB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3cc(C)nc4c3c(C)nn4C)c2)c1C(F)(F)F 27359833 HJJFBDYDVCGNCF-UHFFFAOYSA-N 486.454 4.219 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 27571086 PVERPYPGUSAQLE-AEJGKZQPSA-N 481.681 4.306 0 40 JIAB COc1ccc(C(NC(=O)CN2CCC[C@H](C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 27572003 OHXVACDXEUPRAS-QHCPKHFHSA-N 487.600 4.260 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 30869231 IWZBEVYRULKGNL-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB CCOc1ccc(-c2cc3c(N4CCC(C(=O)NCc5ccc6c(c5)OCO6)CC4)nccn3n2)cc1 33266600 YTMHVUJNLNSCAC-UHFFFAOYSA-N 499.571 4.057 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O 33744019 VFFGRYWUCHXAGC-UHFFFAOYSA-N 488.949 4.259 0 40 JIAB CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)cc1)C(C(=O)OC)=C(C)N2 35227773 NOZHSCCJFCXVIV-HXUWFJFHSA-N 463.559 4.465 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c(C)c3)CC2=O)c1 35900463 ASEBZKKFJKZQKM-PLDOSFOGSA-N 486.568 4.272 0 40 JIAB Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 38487433 YCPWKFMIJKLMKX-UHFFFAOYSA-N 490.050 4.151 0 40 JIAB CCc1noc(CSc2nnc(COc3ccccc3-c3ccccc3)n2CCOC)n1 45842807 IMGRILCDXRSTPD-UHFFFAOYSA-N 451.552 4.408 0 40 JIAB COc1ccc([C@H]2CCCN2CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 58169709 GZZSEMYSXLOICY-XMMPIXPASA-N 471.557 4.294 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccsc2c1=O 67209277 KRSHNXXVXTUSQQ-UHFFFAOYSA-N 494.617 4.336 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccc(F)c(Cl)c1 67218073 ZVPVAZVCUKBNSM-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCCCc1ccccc1 67289304 IIHSJHYKLCXNPR-UHFFFAOYSA-N 493.361 4.077 0 40 JIAB COc1ccc(NC(=O)/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 96893658 RLTGWGZUXCIQHQ-DEDYPNTBSA-N 461.499 4.005 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 222489566 JFFNKPVBUWQUCP-HSZRJFAPSA-N 454.929 4.244 0 40 JIAB COc1ccc(C(=O)NCc2cccc3ccccc23)cc1S(=O)(=O)NCc1ccccc1 222906966 CERZBXVATYGQDW-UHFFFAOYSA-N 460.555 4.257 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223059068 GMGAHPCCCJDSCJ-INIZCTEOSA-N 494.389 4.116 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(OC)c(Cl)cc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223113326 NUIYAAJGRRHJNE-HXUWFJFHSA-N 495.041 4.270 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223593916 QYPKVIXUFUJWKT-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224955339 WCVCZBBAWKPFLL-QWHCGFSZSA-N 475.394 4.043 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)c(Br)c1 225661080 YDBVHFMMBRATIT-KRWDZBQOSA-N 491.426 4.341 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 225719861 PEOPFAVDYNZEHN-UHFFFAOYSA-N 486.619 4.470 0 40 JIAB S=C(Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCCC1 226007948 DOEBBHJFTUOMCN-UHFFFAOYSA-N 479.698 4.413 0 40 JIAB Cc1nc([C@H]2CCCN2C(=O)CCCN2CCCCCC2)ncc1C(=O)Nc1ccc(F)cc1 257267789 MITJDCHOTSDYGC-HSZRJFAPSA-N 467.589 4.496 0 40 JIAB Cc1cc(C)n(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)n1 257277286 NXFITSKXGYWZQW-SANMLTNESA-N 487.044 4.244 0 40 JIAB O=C(c1ccccc1CN1CCOCC1)N1CCC2(CC1)CO[C@@H](Cc1ccccc1Cl)C2 257302474 SDBKHDJNHOAHON-QHCPKHFHSA-N 469.025 4.426 0 40 JIAB O=C(O)/C(=C/c1cc(Br)c(N2CCOCC2)o1)Sc1nc2ccccc2o1 408632054 CXTKTCUCDHLXKF-GDNBJRDFSA-N 451.298 4.238 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)c2)CC1=O 408641471 LSUIZVOYLPMVGH-WTIAFYNJSA-N 472.541 4.053 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccs1 408647498 JJHFPUMEWYYAPA-OGCKGYDTSA-N 477.369 4.326 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]12 408648859 KJXDBEIHWPXBCC-MMACOIQUSA-N 471.340 4.431 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1cc(Cl)ccc1Cl 408665736 QEFMKSIBBNUKEK-FJAKRLOMSA-N 485.323 4.100 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c2cc(Br)ccc21 409125603 DFDDFIKHWPIGRO-APSNUPSMSA-N 451.342 4.412 0 40 JIAB C[C@@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 409411122 CQFUPYMJOGMGPN-ZDUSSCGKSA-N 479.426 4.337 0 40 JIAB Cc1nc(CN2CC[C@]3(CN(C(=O)/C=C/c4cccs4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106444 HMYYFBHWGIBQRG-PXEFKDNVSA-N 495.674 4.349 0 40 JIAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N3CCC[C@@H](CO)C3)ccc21 643575830 PETZCUWJVWDYOW-HSZRJFAPSA-N 457.659 4.306 0 40 JIAB CC(C)Oc1ccccc1CN1CC[C@H]2[C@H](CC(=O)NCc3cc(F)cc(F)c3)OC[C@H]2C1 1565553355 VIGFRFLERRLVJI-XRODADMRSA-N 458.549 4.295 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3Cl)c2NC(=O)c2ccco2)cc1 644279 FXOAXVPIZIDLEO-UHFFFAOYSA-N 464.865 4.410 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878895 RGHWRKUXOMWOCD-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)cc1 1362658 WHPZOTCZUBTGEF-OAHLLOKOSA-N 478.368 4.076 0 40 JIAB Cn1cc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21 2215022 SXYSIKJJRKNJOJ-HAHDFKILSA-N 452.514 4.382 0 40 JIAB C[C@@H](c1ccccc1)n1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 2340838 SQQHLJFPEVGMTA-INIZCTEOSA-N 465.513 4.435 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1 2646376 YUIMLAIUQMILTD-HNNXBMFYSA-N 457.987 4.091 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 3235494 NSZKMYBEZMYSDU-VWLOTQADSA-N 464.587 4.393 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)cc1 3295337 QGXJSYGOJKLBFG-RYUDHWBXSA-N 455.609 4.476 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccc(N(C)C)c2)sc2c1CC[C@H](C)C2 3315647 UWNDURQWIBMJJU-GJZGRUSLSA-N 458.580 4.300 0 40 JIAB COc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3452277 NGKXYQIGCXZPFK-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB O=C(NCc1ccccc1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12 4235532 WMSRYTAAHFWPBH-ZYQDXHPFSA-N 489.528 4.062 0 40 JIAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)Cn2nnc3sc(-c4ccccc4)cc3c2=O)sc2c1CCCC2 6166741 ZEVBCCKNBCJKLY-UHFFFAOYSA-N 494.598 4.276 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2cc[nH]n2)cc1OC 6279730 CFNNZWFCMGXNGQ-DEOSSOPVSA-N 480.540 4.009 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3nc(C)ccc3c2=O)cc1 8598748 VFOAQYFXPYHRPW-UHFFFAOYSA-N 455.514 4.200 0 40 JIAB COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 8840711 AAWMHKOWCGOGJP-UHFFFAOYSA-N 450.560 4.159 0 40 JIAB CC(C)(C)c1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8869955 TVNSVULADABKMK-FQEVSTJZSA-N 450.000 4.232 0 40 JIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1ccccc1C(=O)NC1CC1)OCCO3 8982862 MHNLPIFFRBASKX-GOSISDBHSA-N 475.589 4.177 0 40 JIAB CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1cn(C)c2ccccc12 9096324 RZWUPKVYMROTRT-UHFFFAOYSA-N 451.527 4.085 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCSc3ccccc32)c1 9130999 NPZDBWBSBPOREQ-UHFFFAOYSA-N 453.589 4.063 0 40 JIAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NC3CCCC3)c3ccccc32)cc1OC 9394830 YRYRTNUEKHWXEX-UHFFFAOYSA-N 481.618 4.239 0 40 JIAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)nn12 9449652 PJDOCCSMYJVRCZ-UHFFFAOYSA-N 467.620 4.291 0 40 JIAB CCn1c(SCC(=O)c2ccccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466913 NCYPJOFDDKMSFP-UHFFFAOYSA-N 461.584 4.345 0 40 JIAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9489521 SRBMODOZQVZEHH-NRFANRHFSA-N 490.585 4.282 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1nc2ccc(Cl)cc2n1CCO 9493861 XYVJPZVDRIXFLP-PKNBQFBNSA-N 450.926 4.241 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9540932 YOSXFWGUFXFRDE-UHFFFAOYSA-N 478.340 4.226 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c1 9569494 ZWHXOFOSNWNOFE-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)CC2=O)c(OC)c1 9635219 PMMHIJCTKQOSCV-GOSISDBHSA-N 473.529 4.256 0 40 JIAB Cc1ccc2c(CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)cc(=O)oc2c1C 9664579 YUBCYXAHDQYKPN-QFIPXVFZSA-N 455.308 4.140 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)n2-c2ccccc2)c1 9768147 CFCZOYYURZBOAU-JOCHJYFZSA-N 498.674 4.007 0 40 JIAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nnc2N2CCOCC2)c1 9780327 XTCNZVOUKQXLQJ-UHFFFAOYSA-N 492.605 4.091 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1 9857031 RSCMFVYQVDEOPK-UHFFFAOYSA-N 464.518 4.175 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc2c(c1)CCCC2 10059169 PKCAXLSTDNRUEY-NDEPHWFRSA-N 455.510 4.302 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186826 SKSHVWMLUPSPFX-UHFFFAOYSA-N 466.588 4.331 0 40 JIAB O=c1c2sc(-c3ccccc3)cc2nc(SCc2ccccn2)n1CCN1CCOCC1 12466346 XIEVYGYGFBXFQG-UHFFFAOYSA-N 464.616 4.145 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccccc1N1CCCC1 12536922 KRTVROLJJRXIGZ-UHFFFAOYSA-N 477.586 4.299 0 40 JIAB CCCn1c(CN[C@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12559719 GQMLUBIJYVSEIS-HXUWFJFHSA-N 492.645 4.471 0 40 JIAB Nc1nc(COC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2Cl)nc2ccccc12 12592171 BMDYFTCTUFKTSO-JOCHJYFZSA-N 472.932 4.176 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N[C@@H]1CCN(Cc2ccccc2)C1 12642213 UBGUKOBUVGPLDN-OAQYLSRUSA-N 489.670 4.402 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCCCOc3cccc(C)c3)nc2c1 12793696 NEJWECQXFIRSJE-FQEVSTJZSA-N 468.575 4.232 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12795474 WGKIRWBBBYXLQP-UHFFFAOYSA-N 450.988 4.485 0 40 JIAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1cccc(N2CCCC2=O)c1 12983863 GLKYVIGDDMWARB-UHFFFAOYSA-N 456.955 4.149 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 13505674 MBNSAVOHPVFZDM-SANMLTNESA-N 492.576 4.432 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 13612860 PHVJLDDQKAUPNE-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(C)cc2)cc1 13670741 PTGSOEJAMGAOPN-IBGZPJMESA-N 450.560 4.177 0 40 JIAB COc1cccc(N2CCn3c(nc4cc(NC(=O)c5ccc(OC)c(OC)c5)ccc43)C2)c1 13691092 RMLGDNGZMSBWDA-UHFFFAOYSA-N 458.518 4.335 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)nc2C1 13944790 AHWOMQLCRAQGON-AWEZNQCLSA-N 485.009 4.463 0 40 JIAB Cn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 13956130 FIYPRMQELJRYNS-UHFFFAOYSA-N 489.576 4.384 0 40 JIAB COc1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N(C)Cc1ccccc1 14021798 KFOISCKPHBCRJH-IFMALSPDSA-N 456.608 4.168 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)sc2c1CCCC2 14274855 RGSJHDIHFBQBGA-UHFFFAOYSA-N 490.500 4.495 0 40 JIAB C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 15931103 AZWIMXHDVVOOTM-STOISNSZSA-N 474.354 4.381 0 40 JIAB COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)cc1OC 15946922 ZQTIWLVBMGGTDH-VWLOTQADSA-N 496.357 4.474 0 40 JIAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)cccc12 16681884 WEGRXPISUGRGNG-QHCPKHFHSA-N 483.590 4.028 0 40 JIAB CCc1ccc(-n2nnc(C(=O)OCc3nc(-c4ccc(OC)cc4OC)oc3C)c2C)cc1 16841264 HOXYCKYSSCMPJJ-UHFFFAOYSA-N 462.506 4.476 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccccc4OC)cc23)c1 16842084 XPSOQDOAOKKSHM-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C1CCN(C(=O)c2ccco2)CC1 19483881 UXXCRCFZKQGFOM-UHFFFAOYSA-N 459.495 4.406 0 40 JIAB COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563828 NKMIYZFDODOHQG-VWLOTQADSA-N 470.577 4.176 0 40 JIAB O=C(C[C@@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19962022 HXJVOYGBWYFJRS-HXUWFJFHSA-N 476.439 4.160 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 20021977 FHVCVCKDZDOJQA-XMMPIXPASA-N 476.598 4.319 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1N1CCCC1=O 20106307 WCOKWHCGJFIWSM-UHFFFAOYSA-N 489.446 4.341 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 20108080 TXCNKWFMIPWNPN-UYAOXDASSA-N 450.626 4.061 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(Cl)c1 20111990 AKKQACSVSCOFDR-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(Cl)cc1 20323654 SPOOIAHBFMIKTL-QYQHSDTDSA-N 489.887 4.411 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3nc(-c4ccc(Br)cc4)no3)C2)cc1 21939817 GKTQIFPVHDDFJO-MRXNPFEDSA-N 462.369 4.376 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253761 OWNBCZKHGCBUEI-GOSISDBHSA-N 498.601 4.170 0 40 JIAB CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1 22716320 DNEAOHXFRQAQMU-HHHXNRCGSA-N 479.584 4.375 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 22851405 QLLYJRLOZIHLRH-QHCPKHFHSA-N 462.525 4.239 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)C1=O 23534079 KOXQTTSFZZWSSM-MUUNZHRXSA-N 482.540 4.154 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)ccc1OC(F)F 25295030 JSCBVANQGAKIIS-RILDOFPPSA-N 471.464 4.130 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3noc(-c4cccc(F)c4)n3)c2)c1 28221677 YPUXUTRTDMINKS-UHFFFAOYSA-N 455.467 4.361 0 40 JIAB C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)cc2-c2c(ccc(OC)c2OC)C[C@H]2C(=O)OC[C@H]12 31160939 QMOKBKGBBBPRIE-CEQSHLBQSA-N 482.529 4.284 0 40 JIAB biogenic,in-vitro COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cc(Cl)ccc4C)nc3s2)cc1 32996090 YTLOHYXUJNNGKV-UHFFFAOYSA-N 455.927 4.110 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCCc2ccc(Cl)cc2)cc1 33141778 ZYIWBVDYZCVBJB-UHFFFAOYSA-N 464.996 4.208 0 40 JIAB CC(C)(C)c1cc(C(F)(F)F)n(-c2nc(C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cs2)n1 33435717 XMTJYCHOSOKXIF-KGLIPLIRSA-N 491.539 4.066 0 40 JIAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 35085340 KSYZHLKABGWLGI-UHFFFAOYSA-N 454.983 4.479 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)cc2c1 35313471 QMZHPMVRQIIMMR-VWLOTQADSA-N 458.514 4.489 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1 35806741 PICJIFBNVOJSFY-QAQXJPMASA-N 477.564 4.318 0 40 JIAB Cc1ccc(S(=O)(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 41105446 KIRFAIKHSCJZIP-UHFFFAOYSA-N 458.127 4.459 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c1OC 49550398 SFAYFNXLUQBVGL-OAHLLOKOSA-N 456.882 4.329 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)ccc1F 57494510 NEENCZJBRLLJHP-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1 79112386 VRKOIPWSLBCWIP-FQEVSTJZSA-N 455.561 4.120 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222631705 IBIDPJVAAFDFBS-JOCHJYFZSA-N 461.537 4.271 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)OCCO2 222708770 BAVGSWRRKQQXSN-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCc2ccccc2OC)cc1 222957093 QUVYUNVEHVGLCT-IBGZPJMESA-N 496.991 4.470 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCCC1 223137092 SWIYHWQCAFIHTM-RPBOFIJWSA-N 467.683 4.310 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223324303 LBWGLPMTOQIIRW-GOSISDBHSA-N 451.350 4.208 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 223421270 SUXWDFLMDOXVQX-AREMUKBSSA-N 462.571 4.278 0 40 JIAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 223630808 OTZVPDFBHAQFSN-WOJBJXKFSA-N 458.381 4.459 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223750461 NHVZAFGJIBJOMS-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)s1 223915148 NQVCPFNDYLIXDC-UHFFFAOYSA-N 472.683 4.189 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 223967004 DDTUEODGMXJZIP-DQEYMECFSA-N 468.586 4.462 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 224120002 XEMCTLRAHQLJSP-HNNXBMFYSA-N 465.363 4.299 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224733387 MFTPPQLQSMRVTN-QGZVFWFLSA-N 489.410 4.095 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 224757551 XGYGFERPCOPBQQ-UHFFFAOYSA-N 486.977 4.007 0 40 JIAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccc(C)c(C)c1)S(C)(=O)=O 224828301 BDKIJNXSGKLQBS-UHFFFAOYSA-N 460.640 4.170 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O 224870648 DHYCFPJESNNEBM-NSHDSACASA-N 466.865 4.040 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1 224991388 XUTMGQDLYKALOM-UHFFFAOYSA-N 479.602 4.050 0 40 JIAB CCOC[C@]1(CN)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515294 IFXFCJYVWYTJQT-IPMKNSEASA-N 458.805 4.024 0 40 JIAB COc1cc(C=c2sc3nc(-c4ccccc4C)nn3c2=O)ccc1OCc1ccccc1 254806443 SMMIWPHOGIZDHF-UHFFFAOYSA-N 455.539 4.262 0 40 JIAB CC(=O)N1CCN(CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)[C@H](c2ccc(OC(C)C)cc2)C1 257199646 AAGHVELNYRQNLI-MHZLTWQESA-N 476.621 4.094 0 40 JIAB Cc1cc(C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)nc(C2(C)CCN(C)CC2)n1 257216182 CTMISUFPMQFEJX-FQEVSTJZSA-N 460.626 4.130 0 40 JIAB O=C(c1ccccc1Cn1ccnc1)N1CCC2(CC1)C[C@@H](Oc1ccc(Cl)cc1)CO2 257222100 DRXMDYWUHWAKLP-JOCHJYFZSA-N 451.954 4.428 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCCN4CCCCC4)cc3)[C@H]1CCCC(=O)N2 257281559 OPULNEKOFRLNSW-DILYWTOHSA-N 489.660 4.436 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)cc1NCc1cccnc1 257281759 OQWDMPRPEJFEOP-RBJSKKJNSA-N 472.564 4.420 0 40 JIAB O=C1NCC2(C/C=C/CCOc3ccccc31)CCN(C(=O)c1noc3c1CCCCC3)CC2 257315327 VAVMVPGYBHUYNC-FARCUNLSSA-N 463.578 4.325 0 40 JIAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2ccc(F)cc2F)CC1)N1CCOCC1 257341436 ZKHRNHBQIFEYDB-UHFFFAOYSA-N 492.950 4.169 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccccc2F)cc1 408608113 KMLPPUBUNUJNTL-NRFANRHFSA-N 468.594 4.463 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(SC)cc2)cc1OC 408619259 LJAKFRLVCLMPGX-UHFFFAOYSA-N 486.615 4.199 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1 408637972 OQEUNHOKSPWJOG-RXVVDRJESA-N 451.519 4.119 0 40 JIAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408644663 HENAEYPMSJPTSH-IDDQBOGZSA-N 483.351 4.429 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@@H]21 408649738 ACPFNHDQVYLCDM-ZAEZVXHUSA-N 478.932 4.000 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2C)C1 408657986 KLLKQYUKDQLGJD-CQSZACIVSA-N 479.758 4.254 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)no1 408659131 MARAKGSHYYITIA-GOSISDBHSA-N 491.544 4.608 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@H]2C1 408666564 RAYGRNXHGCHYNE-XMCHAPAWSA-N 488.462 4.427 0 40 JIAB O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)Nc3ccccc3C(F)(F)F)cc1)C2=O 408668277 DGVQDGFCBPPVSS-UHFFFAOYSA-N 454.360 4.457 0 40 JIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408679078 IEQQCXYIAADTCI-JOCHJYFZSA-N 492.572 4.481 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2C)c(C)c1 408889983 MEAWEIXYLDWUIU-UHFFFAOYSA-N 452.580 4.132 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)n1CC 409364444 XYIIRRXOHJEXDS-UHFFFAOYSA-N 484.578 4.102 0 40 JIAB Cc1[nH]c(-c2ccncc2)nc(=O)c1CC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1cccs1 615314867 KKGWFIWMXDWXLI-UHFFFAOYSA-N 496.596 4.256 0 40 JIAB Cc1nn(C)c(C)c1CN1CCC(N2C(=O)NCCc3ccccc3[C@H]2c2ccccc2)CC1 1615529231 GQSZIKOGJJSSJL-HHHXNRCGSA-N 457.622 4.359 0 40 JIAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)cc1OC 646361 SORBDLXJVFECCS-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1C[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 907261 IIXJOJDSBWEXAC-QGZVFWFLSA-N 463.485 4.269 0 40 JIAB Cc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1Cl 941714 OHSAOEOTOZANBC-JOCHJYFZSA-N 476.916 4.038 0 40 JIAB COc1cc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc(I)c1OC 989531 WCBPHIYAMBVQFV-INIZCTEOSA-N 470.332 4.103 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(Cc2ccccc2OC)CC1 1346103 FVELJRWQKZGUKN-SANMLTNESA-N 485.636 4.282 0 40 JIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1 1624356 APMKABRGHZKDQU-SQJMNOBHSA-N 451.906 4.472 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1 2094612 OOXTXDFRWUOYEF-UHFFFAOYSA-N 457.548 4.163 0 40 JIAB biogenic Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12 2128147 YJYJMALJPTYJOD-JOCHJYFZSA-N 488.496 4.006 0 40 JIAB biogenic COc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c(OC)c1 2291118 KMWUQBLKQDEQHC-UHFFFAOYSA-N 467.529 4.146 0 40 JIAB O=C(c1ccncc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1 2489456 UWXBZXQETCYLKD-UHFFFAOYSA-N 491.344 4.048 0 40 JIAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccccc1 2715899 NQTZLIXIUNJYDO-UHFFFAOYSA-N 460.555 4.398 0 40 JIAB aggregator O=C(C[C@@H](c1nc2ccccc2c(=O)[nH]1)c1nc2ccccc2s1)NCc1ccc2c(c1)OCO2 3335098 NWQUEDSOZDUCTI-KRWDZBQOSA-N 484.537 4.100 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)NCC(F)(F)F)n1-c1ccc(Cl)cc1 3401826 HHJGAODPEZGMIB-UHFFFAOYSA-N 456.877 4.367 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1C 3438441 BSCMAICWSCGQCK-UHFFFAOYSA-N 470.554 4.080 0 40 JIAB CN(c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(F)cc1 8709240 IZSOMEQLHBXHDT-DEOSSOPVSA-N 468.550 4.223 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 8861721 ABTDCUPWCLPOFA-VWLOTQADSA-N 474.605 4.446 0 40 JIAB COc1ccc2c(c1)c(CC(=O)OCC(=O)NCc1ccco1)c(C)n2C(=O)c1ccc(Cl)cc1 8883480 FNRWJQCWQYIGSB-UHFFFAOYSA-N 494.931 4.295 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2Cc2ccco2)c1 8900801 GTXMXSCQTJFDAU-UHFFFAOYSA-N 460.515 4.201 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC 9086418 IDUBRYXZTLNHSW-NJBJSMFESA-N 494.547 4.266 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c(C)n1-c1nccs1 9155226 NSBMOAOQBPEPGD-LJQANCHMSA-N 467.576 4.167 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9238973 JDNRXPSJGKYDQI-RTBURBONSA-N 488.411 4.454 0 40 JIAB COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1 9243002 HZNPGMWSBVSESB-IHPCNDPISA-N 470.957 4.021 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 9264807 AIHXHBVUDMWJIA-UHFFFAOYSA-N 490.541 4.314 0 40 JIAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc(Br)ccc1Cl 9322277 BSHRZBUUWRJROE-UHFFFAOYSA-N 480.790 4.040 0 40 JIAB Cc1ccc2cc(CCNC(=S)Nc3ccc(I)cc3)c(=O)[nH]c2c1C 9382942 QCXRWPYVSWERPJ-UHFFFAOYSA-N 477.371 4.279 0 40 JIAB C[C@H](c1ccccc1)n1c(SCC(=O)NC2CC2)nc2ccc(Br)cc2c1=O 9390169 ZWOBCBJVSXQHJP-CYBMUJFWSA-N 458.381 4.139 0 40 JIAB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 9445880 WNNDCSJRYJZHOQ-UHFFFAOYSA-N 491.471 4.010 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c1C 9499374 CZYNYVBIRIUEES-AWEZNQCLSA-N 459.637 4.475 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 9569495 CEWBCMKJDIBNNL-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc3c(c2)OCO3)s1)Nc1ccc(C(F)(F)F)cc1 9599967 CZBHVOHMAVWYBM-UHFFFAOYSA-N 482.465 4.269 0 40 JIAB CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(COc3cccc4c3OC(C)(C)C4)cc2)cc1 9659787 KAMGULTXUVYJBR-UHFFFAOYSA-N 494.569 4.056 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9667768 WCIISUIKYGCBTP-UHFFFAOYSA-N 498.004 4.307 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1 9712497 QJZQIMLJFWMTKZ-UHFFFAOYSA-N 472.570 4.002 0 40 JIAB CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9870661 NGEUGNLTVIHVJY-PXNSSMCTSA-N 496.658 4.156 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1 9990641 ABVOUGDRPMSULB-FPYGCLRLSA-N 456.336 4.355 0 40 JIAB O=C(CNC(=O)c1ccc(Cl)cc1)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10042098 KHIJWPBRSYTADG-XMMPIXPASA-N 499.350 4.007 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10186999 XQBAYUGJWQXHNH-LJQANCHMSA-N 452.561 4.083 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1cc(Cl)cc(Cl)c1 10300398 YRAHQEDMTXXPGL-UHFFFAOYSA-N 483.373 4.415 0 40 JIAB Cc1c(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 10365372 JUYGOIHPWPBRJP-UHFFFAOYSA-N 456.531 4.046 0 40 JIAB NC(=O)CCCCCn1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 10606229 ZUXSWEJFNARCCA-UHFFFAOYSA-N 494.436 4.241 0 40 JIAB Cc1ccsc1CN(C(=O)c1cc(-c2ccc(Cl)cc2)on1)[C@H]1CCS(=O)(=O)C1 11917545 BLOLHSZMESSZEQ-INIZCTEOSA-N 450.969 4.194 0 40 JIAB COc1ccc(C)cc1NC(=O)CNC(=O)Cn1c(SCCC(C)C)nc2ccccc21 12520363 OVZFDVYSHBTRRM-UHFFFAOYSA-N 454.596 4.246 0 40 JIAB O=C(CCSc1nnnn1-c1cccc(Cl)c1)Nc1ccc(Br)cc1F 12747170 DLTAEINHYBZLDT-UHFFFAOYSA-N 456.728 4.338 0 40 JIAB CCCc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 12769881 DAEPJGTWYVFNDA-IBGZPJMESA-N 452.580 4.182 0 40 JIAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12773384 FXTFGYCDBXWWNR-UHFFFAOYSA-N 498.624 4.407 0 40 JIAB C[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1nc(-c2ccccc2)cs1 12791472 AXXLOAWZNIJKLR-LFVRLGFBSA-N 465.556 4.309 0 40 JIAB CN(C(=O)CSc1nnc(NC[C@H]2CCCO2)s1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12792839 REQAOWQXJZNCJQ-IVZQSRNASA-N 495.070 4.372 0 40 JIAB Cc1ncc2c(n1)CC[C@@H](NC(=O)c1cccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)c1)C2 12798984 UUJUBZWKXQTCFN-JOCHJYFZSA-N 492.645 4.479 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc2Cl)C1 12800181 MNSJOCBQEFCLFC-LJQANCHMSA-N 490.069 4.155 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12863011 SBQQSEFQEUKHRL-UHFFFAOYSA-N 490.265 4.407 0 40 JIAB C[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1 12873362 VLVOSHAJUUBBDT-FKIZINRSSA-N 450.438 4.205 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSc1nnc2n1CCCCC2 12880125 HIAURMOYJMNZRW-UHFFFAOYSA-N 460.991 4.237 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C2CCCC2)cc1 12988942 DHWQJYDCALSYSA-JOCHJYFZSA-N 462.579 4.267 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13031399 BHSDLYLFAKZVBG-DEOSSOPVSA-N 463.513 4.100 0 40 JIAB COc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC[C@@H]1C 13098211 ZXYJWMFLVAGWNM-LPHOPBHVSA-N 460.621 4.225 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13677700 QVZPCPLDAQCQEQ-GFCCVEGCSA-N 463.333 4.452 0 40 JIAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13682274 ALFYABMPRFKYOV-UHFFFAOYSA-N 465.413 4.062 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 13845054 MFIVBGNJHZWSNC-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB COC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2c1CCCC2 14017189 IDLPRJJGYXEYPT-CQSZACIVSA-N 497.038 4.106 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 14111003 QZQZTXAPIVYVGJ-QZTJIDSGSA-N 455.580 4.017 0 40 JIAB CCCOc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(I)cc2)cc1 15912734 JMXHHMULFZBAMB-UHFFFAOYSA-N 495.313 4.225 0 40 JIAB CCCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 16032406 GGSSOHAHFTZPNA-UGIARPQZSA-N 462.631 4.077 0 40 JIAB biogenic CCc1ccc(NC(=O)[C@H](C)N2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1 16044774 JMUWJXPWYYFXCJ-FQEVSTJZSA-N 455.558 4.352 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)c4ccc(F)cc4F)ncnc32)c(C)c1 17026122 BLKUJMOBPPYHKO-UHFFFAOYSA-N 459.460 4.457 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccoc3)ccc2N2CCCCC2)cc1 18183821 NJPZEBXFYJKEDD-UHFFFAOYSA-N 455.536 4.332 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(CC)Cc3ccc(Cl)s3)CC2)cc1 18831220 QDVGKAOLXXSVMK-UHFFFAOYSA-N 499.054 4.028 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 19856677 ILDZONSMBUZXSR-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1 19867642 LFZXJZYKYUYWJW-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C(C)=O)c1 20009829 OLKPZOTVZWONGD-NRFANRHFSA-N 486.977 4.080 0 40 JIAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466408 NGFCHJFFQQLJLA-GVGXLFMHSA-N 457.659 4.078 0 40 JIAB biogenic,in-vitro Cc1nccn1-c1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20493675 RXUOSMTXLHKRNV-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936925 SDUMOKWRYMSEDM-DNVCBOLYSA-N 478.574 4.223 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(Cl)c2)cc1 22271623 CVPAYFQDGVERDJ-JOCHJYFZSA-N 488.993 4.276 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1C 22428195 JUNSAPBGHWZBJR-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 22573798 IBQPBDMIJLPFPQ-QHAWAJNXSA-N 464.543 4.025 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1cc(F)ccc1F 22578480 LSKOVPWQEYIGKW-UHFFFAOYSA-N 492.475 4.169 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccccc1F 23777689 KAABZAKGGWTDMS-UHFFFAOYSA-N 467.994 4.114 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccccc3)o2)cc1 27755435 YFXBGKAKTNERBM-MZKRTTBSSA-N 472.419 4.253 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)ccc1N1CCCC1 29362477 IWLQMMXJFHAYLH-HSZRJFAPSA-N 475.376 4.308 0 40 JIAB CC(C)CN1C[C@H](C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O 29955692 VIIYRMITLYRNPG-DYESRHJHSA-N 458.484 4.292 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3sc(C)nc3-c3ccccc3)CC2)c(OC)c1OC 30535948 IZTWMXAICPZABC-UHFFFAOYSA-N 467.591 4.102 0 40 JIAB Cc1cc(C)cc(OCC(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)c1 32101459 NLWOTAXVVFLAIP-LJQANCHMSA-N 471.273 4.332 0 40 JIAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1 32724382 HGOZVYBQZBCTCL-LLVKDONJSA-N 455.483 4.384 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1 32856009 MNUUXWIGHPKSQS-UHFFFAOYSA-N 492.663 4.059 0 40 JIAB O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 32885514 YSLVGYSBGNZMHR-HXUWFJFHSA-N 498.944 4.328 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 32945032 BGOKLJBXHCMMEO-UHFFFAOYSA-N 490.965 4.389 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCCCC3)n2)cc1 35682967 KLRACCUMGZSTPP-HXUWFJFHSA-N 496.633 4.228 0 40 JIAB O=C1C[C@@H](c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)N2N=CNC2=N1 38261738 KCPCVEHOGIWCJW-HNNXBMFYSA-N 496.134 4.106 0 40 JIAB Cc1nc(COc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2)cs1 40157759 KPJUCDRODPGHDP-UHFFFAOYSA-N 450.608 4.073 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399457 VNUQNSDUICDAAV-CQSZACIVSA-N 488.331 4.284 0 40 JIAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccccn4)n3)cn2)cc1 49155243 DAYOEKPJGCHJRQ-NRFANRHFSA-N 456.506 4.125 0 40 JIAB biogenic,in-vitro COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 57473488 BKYHBOIPSFCFMF-UHFFFAOYSA-N 465.600 4.118 0 40 JIAB CCc1n[nH]c(C(=O)N2CCc3nc(-c4ccncc4)nc(Nc4cccc(F)c4)c3C2)c1C 57774719 WMYZZGBMTBZTJQ-UHFFFAOYSA-N 457.513 4.214 0 40 JIAB CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)c(F)c1 58173753 ONIBPTVCCDOMMX-FQEVSTJZSA-N 459.565 4.445 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)N(C)c3cccc(C)c3)n(Cc3ccc(C)cc3)c(=O)c21 64817157 VANHUCGLTUXTSP-UHFFFAOYSA-N 475.618 4.342 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)c(OC)c1 89467139 HUYCFVBKGMHDRY-OAQYLSRUSA-N 497.935 4.457 0 40 JIAB CCOc1ccc(Oc2cc(CNC(=O)c3ccc(N4C[C@H](C)O[C@@H](C)C4)nc3)ccn2)cc1 95364861 RFXILFVJNJGMHE-OALUTQOASA-N 462.550 4.211 0 40 JIAB Cc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)[nH]c2c1 96114212 KXBVRUIAQRIQRH-QGZVFWFLSA-N 481.460 4.462 0 40 JIAB biogenic CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2C)cc1 100820339 GGQYKGDBYBVYME-QPLCGJKRSA-N 495.626 4.200 0 40 JIAB COc1cc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc(OC)c1 101261334 USRKWDOYCPYHAD-FCZYIYOXSA-N 473.957 4.428 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2cccc(C)c2C)cc1 149641195 HRDVADBZCUJVNK-UHFFFAOYSA-N 454.567 4.305 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1 170612593 OWEJXHLHUPFABP-COZGXFGHSA-N 470.591 4.323 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(C)c(C)c2)CC1 222584351 PIWHJTDZEHCACY-UHFFFAOYSA-N 465.015 4.419 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1 223245621 JSZQTGLTBADGRE-UHFFFAOYSA-N 478.621 4.236 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1Cl 223375192 YHXCBFWAEQLEMB-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223653686 YZSRKXDAUBOIHH-QHCPKHFHSA-N 460.640 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccccc1C(C)C 223774656 KDNRJAGRJUSCJY-UHFFFAOYSA-N 474.623 4.192 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1C 223934539 RWEWDIPTGVYBNG-SFHVURJKSA-N 499.460 4.347 0 40 JIAB COc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](C)C(=O)NC2CCCC2)cc1 224068183 KCYDLTWYCIRJPZ-NRFANRHFSA-N 452.595 4.475 0 40 JIAB Cc1ccccc1OCCNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O 224574077 QVNFEPSJDBYDSI-UHFFFAOYSA-N 482.989 4.383 0 40 JIAB CCOc1ccc(C(=O)NCc2ccccc2OC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224806201 KYNSSPRHRZXZDY-UHFFFAOYSA-N 486.565 4.129 0 40 JIAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 225237679 XQGPOWLXBQAMNF-HFZDXXHNSA-N 460.555 4.031 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225676922 WXGINFQIDACJKF-KRWDZBQOSA-N 477.399 4.087 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCOCC4)cc(C(F)(F)F)n3)CCCC2)cc1 225978562 VBZOYMSUVHUADB-UHFFFAOYSA-N 483.535 4.270 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(C)c(C)c2)cc1OC 226011939 JDRHOIKOBAWLMZ-UHFFFAOYSA-N 496.629 4.217 0 40 JIAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)cc1NCc1ccncc1 257253529 JZHMYAIYSUFICL-OAQYLSRUSA-N 455.562 4.210 0 40 JIAB COc1ccc(CCN(Cc2ccc(F)cc2)C(=O)COc2c(OC)cccc2C(=O)O)cc1 257279386 OGIGJVKQCPFQDJ-UHFFFAOYSA-N 467.493 4.191 0 40 JIAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 408553899 RIOGBLQLJKAVHX-IBGZPJMESA-N 460.596 4.086 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1C 408555550 BARBVDMNQKSYLF-OAHLLOKOSA-N 499.402 4.335 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1 408609707 QDBIKIKDMKRVEE-UHFFFAOYSA-N 495.601 4.058 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(O)c(Br)c3)C(=O)O)n[nH]2)c1 408632725 JYMVSALBAQHJQH-SOFYXZRVSA-N 478.324 4.175 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1Cl 408647486 TYSBHOUNXGBCDR-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c(C)c3)CC2=O)c1 408647772 XKMDUILONBVZJO-MPBAVQEWSA-N 486.568 4.272 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408666212 PBCLKMVPBYFDCI-CEMLEFRQSA-N 472.541 4.026 0 40 JIAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1 408975609 BFQDBDLHQHHRNA-NRFANRHFSA-N 494.599 4.474 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 409005778 VTANRCFNKAKRPR-UHFFFAOYSA-N 454.979 4.116 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409358740 LMBDBSJDVKJGII-JKSUJKDBSA-N 472.014 4.412 0 40 JIAB Cc1ccc(OCc2nc([C@@H]3NC(=N)Nc4nc5cc6c(cc5n43)OCCCO6)cs2)cc1 517977581 YWAATBVPSOXVPR-OAQYLSRUSA-N 462.535 4.038 0 40 JIAB CCc1nc(NC(=O)[C@H](C)NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)sc1C 526052649 WIPNVGISCFFWKR-LBPRGKRZSA-N 470.426 4.180 0 40 JIAB Cc1cc(C)c2[nH]c(C(=O)N3CCO[C@]4(CCCCc5ccccc5OCCNC4=O)C3)c(C)c2c1 643554862 OJSKEXIUMDPFID-GDLZYMKVSA-N 489.616 4.226 0 40 JIAB O=C(NCc1nnc2n1CCCCC2)c1ccc2c(c1)Cc1cccc(c1)CNCCCCCO2 643583428 CNZDTCHHAKHHKG-UHFFFAOYSA-N 473.621 4.178 0 40 JIAB Cc1cnc(Nc2cccc([C@@H](C(=O)N(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)n2)s1 2037835041 SUGAPDRKIFLSBR-IBGZPJMESA-N 459.616 4.409 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C(=O)N2CCCC2)c1C 871360 DEWDDFMRZRTANH-UHFFFAOYSA-N 471.362 4.403 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 929924 KKYKAYDRKTVWJA-UHFFFAOYSA-N 499.662 4.179 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)COC(C)(C)C5)cc1 1305421 WZWWQCQOYWDPRK-UHFFFAOYSA-N 469.592 4.238 0 40 JIAB COc1cc(C(=O)N2CCN(c3nc(C)nc4sc5c(c34)CC[C@@H](C)C5)CC2)cc(OC)c1OC 1377129 FFQRAYZLNNGYDF-OAHLLOKOSA-N 496.633 4.113 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 2079186 QCWYUXPSKBSCMZ-GOSISDBHSA-N 497.183 4.392 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc([C@H](C)n3ccc(C)n3)o2)sc2c1CC[C@@H](C)C2 2730989 ICZPDURWDMKKEW-OCCSQVGLSA-N 489.623 4.278 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 3071209 ZIOIZKBNJBSFQR-UUOWRZLLSA-N 471.509 4.128 0 40 JIAB biogenic O=C(c1ccc(I)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3250788 MRHHSPHVUPSXTP-UHFFFAOYSA-N 460.237 4.272 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12 3453160 RBYIMXNASLXXRG-LJQANCHMSA-N 483.373 4.204 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1 6462268 XYRKMOJPQVLWFX-FQEVSTJZSA-N 497.621 4.035 0 40 JIAB Cn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1cccc2ccccc12 8399657 PPHXVFWPRQDSSN-UHFFFAOYSA-N 465.966 4.283 0 40 JIAB CCc1nnc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)s1 8671351 JTQLVQPITHMXGL-HXUWFJFHSA-N 484.647 4.088 0 40 JIAB O=C(Nc1ccc(Cl)cc1)NC1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 8888474 LCQULWHIXWUVEC-UHFFFAOYSA-N 472.792 4.077 0 40 JIAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)c1 9063060 OSCCTDDTLFIFRT-UHFFFAOYSA-N 470.620 4.103 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCC[C@H]2CCCC[C@@H]21 9205696 XBXRSZBQNOVJND-NLFFAJNJSA-N 485.625 4.131 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCOc1cccc(Br)c1 9373076 JVNLXRWOWKCOFN-UHFFFAOYSA-N 456.720 4.452 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccccc3C)scc12 9381659 LBUZVZYXAVHZHA-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB O=C(Nc1nn2cc(-c3ccccc3)nc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9467678 YNGKETYFIMLQNE-UHFFFAOYSA-N 487.994 4.148 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(Cl)cc1Cl 9665470 MLRLYLKPICNLLT-UHFFFAOYSA-N 454.313 4.428 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1Cl 9805617 DQXBAOAEWJZPMJ-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c(C)n1CCc1cccs1 9877872 MTOGTFBGGXSYAX-XMMPIXPASA-N 471.529 4.337 0 40 JIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 10330586 VSVOSPGMWDSTHB-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 10331170 YOPAUQSMNJEGCA-LLVKDONJSA-N 463.756 4.343 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10337656 UFOJCMRGRYLQFZ-UHFFFAOYSA-N 496.029 4.016 0 40 JIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)NCc1ccccc1OC(F)(F)F 11287692 IKWCRECEEXYXTQ-SFHVURJKSA-N 450.457 4.200 0 40 JIAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2ccc(OCc3cccc(F)c3)cc2)N1)OCCCO4 12548239 KGHPPGDQENCQCQ-QHCPKHFHSA-N 459.481 4.012 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)N[C@@H](Cc1ccccc1)c1ccccc1 12588561 PHGDKKCGIQCKKC-VWLOTQADSA-N 457.574 4.143 0 40 JIAB Cc1cc(C(=O)CSc2nccn2-c2ccc(Cl)cc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12604154 BZULHZZVXXXXRP-GOSISDBHSA-N 464.012 4.279 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1C 12753911 OMZFKLJHOZNFTB-UHFFFAOYSA-N 451.386 4.105 0 40 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CC(=O)Nc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1 2642348 KWFHDCAEPYFLBE-UHFFFAOYSA-N 466.494 4.288 0 40 JIAB COc1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1NS(=O)(=O)c1ccc(F)cc1 3312845 XOUIZZYWTCYGIN-UHFFFAOYSA-N 458.511 4.269 0 40 JIAB O=C(Cc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1 4277699 BKKVFFIBTSYWQC-SQJMNOBHSA-N 477.564 4.442 0 40 JIAB biogenic,in-vitro CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 6078334 NMMHVOUQXMHXKX-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1C[C@@H](NC(=O)CC(C)(C)C)C[C@H]1C(=O)N2 8297882 QEMNSTLLQBHGSD-JXFKEZNVSA-N 469.969 4.103 0 40 JIAB biogenic,in-vitro Cc1ccn2c(=O)cc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)nc2c1 8707503 GFJYXLHFMHUSMH-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8727125 VHMJCSREMMVCBA-SANMLTNESA-N 489.553 4.015 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2C)c1 8772336 KXAGAJIHIRPWNI-IBGZPJMESA-N 450.564 4.018 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 8826192 WFWUDKSMIRREKR-UHFFFAOYSA-N 454.342 4.022 0 40 JIAB CCn1c(CSc2nncn2-c2ccccc2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8896115 SMNQHUZUZLLDGN-UHFFFAOYSA-N 496.662 4.412 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)[nH]n3)cc2)C1 9124336 JCQYDRPCMFMNET-AWEZNQCLSA-N 474.970 4.109 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9336928 DEQMZZBXVBEFFQ-QHCPKHFHSA-N 498.000 4.166 0 40 JIAB COc1cccc(NC(=O)[C@@H](OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c2ccccc2)c1 9425420 LLRSWIQNTSVVCV-DEOSSOPVSA-N 457.486 4.101 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1ccccc1CSc1nc3nc(C)cc(C)n3n1)OCO2 9467795 CGVJJGFOKYLXFS-UHFFFAOYSA-N 475.530 4.217 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C/c3cccs3)c2=O)=N1 9494226 AYJULUGMTOHBOQ-UBXANZILSA-N 477.636 4.305 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)[C@H](c3ccco3)C2)cc1 9501915 KIKJYBGGFVQLPX-VWLOTQADSA-N 492.620 4.081 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N2CCCCC[C@H]2c2cccn2C)cc1OC 9585060 YLLODDGANXOPAQ-INIZCTEOSA-N 457.390 4.111 0 40 JIAB Cc1cccc2nc(CSC3=Nc4ccccc4C4=N[C@@H](c5ccccc5)C(=O)N34)cc(=O)n12 9674365 XLCHXLRJRNTOAX-QHCPKHFHSA-N 465.538 4.268 0 40 JIAB Cc1ccc(Cn2c(=O)n(CC3CCC(C(=O)NCc4ccco4)CC3)c(=O)c3sccc32)cc1 9725879 ZELVQDXHAKNLPG-UHFFFAOYSA-N 491.613 4.297 0 40 JIAB O=c1cc(CNc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)nc2sccn12 9782952 GSVMCDQUNQRGQE-UHFFFAOYSA-N 496.614 4.335 0 40 JIAB O=C(Nc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)cc1)c1cccs1 9824084 QPSOESPLLBHZFX-IBGZPJMESA-N 488.569 4.058 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9835274 FCYSLKYBQMGFFG-UHFFFAOYSA-N 484.622 4.201 0 40 JIAB COc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1 9934171 ZSKJUDVBVKLCHW-HSZRJFAPSA-N 495.482 4.348 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nn1-c1ccc(Cl)cc1 9960262 ALDDZXBGNFJCFS-UHFFFAOYSA-N 474.830 4.046 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2nc(-c3ccccc3)oc2C)sc2c1CCC2 9962625 FRIIXWSFNVIHDQ-UHFFFAOYSA-N 454.504 4.172 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 10130615 XKAOXCPGKYFGCZ-FCHUYYIVSA-N 495.915 4.431 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 10330242 SOKDWWRSZHJCMQ-NSHDSACASA-N 450.866 4.161 0 40 JIAB O=C(NCCCc1nc2ccccc2[nH]1)C1CCC(C(=O)NCCCc2nc3ccccc3[nH]2)CC1 11486326 JAWLOFIKFHBNTQ-UHFFFAOYSA-N 486.620 4.043 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)cc1 11726325 HDKXWVUKNDVFJO-UHFFFAOYSA-N 482.949 4.478 0 40 JIAB CCOC(=O)c1ccc2nc(NC(=O)c3ccccc3I)sc2c1 12378191 LYDRHXBKXTTWFK-UHFFFAOYSA-N 452.273 4.330 0 40 JIAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1Cl 12437696 CAGZAJHGVUKCNC-PNHLSOANSA-N 497.960 4.450 0 40 JIAB CC(C)(C)c1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2[nH]1 12558843 GIYICCDLBPQFNO-MRXNPFEDSA-N 491.013 4.223 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 12675987 NJQITLWLUZTECI-UHFFFAOYSA-N 463.563 4.482 0 40 JIAB COc1cc(/C=C/C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)ccc1OCC(N)=O 12793476 JJLPGDLTDVXLLL-JQIJEIRASA-N 496.567 4.084 0 40 JIAB O=C(O[C@@H](c1cc(F)cc(F)c1)C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12915490 IZJONXABAUQBQY-KRWDZBQOSA-N 499.841 4.100 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(F)c(Cl)c1 13002018 ZVSXOKTUBDVUQT-UHFFFAOYSA-N 470.950 4.070 0 40 JIAB CCCN(Cc1ccc(OCC(C)C)c(OC)c1)C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 13096143 RYJOTKONGZVWRZ-OYRHEFFESA-N 458.599 4.034 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13150788 MAYDPRSZOCQBNW-AREMUKBSSA-N 488.588 4.190 0 40 JIAB Brc1ccc(-c2nnc(CSc3nnc(NC[C@@H]4CCCO4)s3)o2)cc1 13163449 NFLJWPBLVSFXMD-LBPRGKRZSA-N 454.375 4.234 0 40 JIAB O=C(CCCCCCC(=O)NC[C@H]1OCCc2ccccc21)NC[C@H]1OCCc2ccccc21 13549679 YDOIFJAVWMPPLN-CLJLJLNGSA-N 464.606 4.187 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 13681578 GLEGMLJOICXSKF-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1Cc1cccs1 14244582 LAWLUEQWYCGGTP-UHFFFAOYSA-N 479.602 4.477 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1=O 14246574 FJBJDDGXGRUQRS-NDEPHWFRSA-N 479.540 4.101 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 14281576 ZXKFTYJCYHXHEF-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB CC1=NN(C(=O)c2cc(-c3cccnc3)nc3c2c(C)nn3-c2ccccc2)[C@@](O)(C(F)(F)F)C1 14360977 NNYUGVLFSFRDQI-QHCPKHFHSA-N 480.450 4.264 0 40 JIAB O=c1cc(CSc2nnc(NC3CCCCC3)s2)nc2ccc(Br)cn12 16046169 GAMQJRCGALOSOU-UHFFFAOYSA-N 452.403 4.345 0 40 JIAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCCC[C@H]3O)cc2)cc1)N[C@@H]1CCCC[C@@H]1O 16401912 LCRNLQFGUGQWNG-VPBXCIAMSA-N 480.609 4.127 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC 20040045 YJDVJYQXQLBUPB-GOSISDBHSA-N 468.575 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(C)cc3)cc2)cc1OC 20045164 KNCLLNGZPGYQLC-GOSISDBHSA-N 468.575 4.328 0 40 JIAB O=C(COCc1cc(-c2cccs2)on1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20438065 NXUDYVKCISGBQY-UHFFFAOYSA-N 451.470 4.287 0 40 JIAB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 20734211 HLRPWSXKOYBZNE-SANMLTNESA-N 474.561 4.295 0 40 JIAB C[C@H]1CCCC[C@@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 22096150 KRPAAENKJLYTAR-CCLHPLFOSA-N 457.578 4.429 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 22277324 BMUNPOQKHJMZTA-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1 24721735 CZSMRPRUVCHGSI-CQSZACIVSA-N 452.536 4.277 0 40 JIAB CCCCn1c(=O)n(C[C@@H](O)COc2ccc(Cl)cc2Cl)c(=O)c2c1ncn2C1CCCC1 24971659 QIGNWEQQGLDHKO-QGZVFWFLSA-N 495.407 4.022 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3cccc(Cl)c3)[C@@H]2C1 32640887 NDJGFFFUZDWSRS-IAGOWNOFSA-N 471.829 4.378 0 40 JIAB CCOc1cc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)ccc1OCC(=O)N1CCOCC1 32676066 PKAZRQRCECWLDT-UHFFFAOYSA-N 488.584 4.478 0 40 JIAB CN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)c2nc3ccccc3nc21 32827348 PQKDEVNDMUJMPV-INIZCTEOSA-N 484.387 4.272 0 40 JIAB COC(=O)c1occc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 32848722 CTZLULDFIASTAY-QPPBQGQZSA-N 493.512 4.311 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nc4ccc(OC)cc4[nH]3)n2)c(OC)c1 32911000 MWWCNXSMGQBMHS-UHFFFAOYSA-N 456.549 4.443 0 40 JIAB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(OC)c1O 33634119 WFSWLJNGDCYDHO-NVMNQCDNSA-N 460.458 4.083 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33647696 DQZHWMURCXEWDO-JOCHJYFZSA-N 497.621 4.173 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 33858019 YBOFBJMKHSZKBB-INIZCTEOSA-N 467.595 4.169 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c2c1 36353696 BDSKYENCBCPYDB-QHCPKHFHSA-N 468.985 4.359 0 40 JIAB Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc3c(c2)OCCO3)n1 38651857 ABYOVIVWKRGMMX-UHFFFAOYSA-N 469.544 4.370 0 40 JIAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 38772239 FBQPMLANVZIBQE-UHFFFAOYSA-N 485.433 4.202 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1Br 39753690 UQXZBSVJBMIQPF-UHFFFAOYSA-N 491.411 4.399 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccc(OCc3ccccn3)cc2)c1 40074786 XLRBLKAVCULSAJ-DTQAZKPQSA-N 465.575 4.343 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 43585827 KECCLAZXDVQWSB-HOFKKMOUSA-N 452.514 4.048 0 40 JIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CC[C@@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 57774749 ZPIWNYCNHYHYGV-BEFAXECRSA-N 462.472 4.239 0 40 JIAB CCCCc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1 67219309 WAIURSVPZBMJGU-UHFFFAOYSA-N 486.507 4.333 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 71326914 QQRSKVVUGKPLAZ-UHFFFAOYSA-N 453.498 4.099 0 40 JIAB Nc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)n[nH]1 96455173 XDPAJJMCQFSMGI-HMSRSJDVSA-N 456.622 4.425 0 40 JIAB Cc1oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c(=O)c1Oc1ccccc1 100762693 JPDJVUYSUGKXHQ-HDICACEKSA-N 465.502 4.280 0 40 JIAB CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(C)cc1)C=C(c1ccc(Br)cc1)N2 101618448 FXVJABAWTNJLRB-GOSISDBHSA-N 474.384 4.167 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N1C[C@H](C)C[C@@H](C)C1 103984841 ZEGNMKDDKHIKBU-QRVBRYPASA-N 475.618 4.078 0 40 JIAB O=C1C[C@H](N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1 105330942 MRFVBGLXDAGPPV-DEOSSOPVSA-N 461.512 4.004 0 40 JIAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)CC1 106369730 KYZIYPSTMFSKIA-UHFFFAOYSA-N 460.603 4.144 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1 222592113 QKEVCZAOTSHGHK-QHCPKHFHSA-N 481.390 4.214 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccccc2)cc1 222851073 UERKKTGVFWUGCN-IBGZPJMESA-N 466.965 4.461 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 222910202 GVUATQQKTIUYHI-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3nnc(SC(C)C)s3)c2)CC1 222954467 CHMAPBLPQGHEJY-UHFFFAOYSA-N 475.061 4.365 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223472132 CGTOTDADZIMCEF-XZOQPEGZSA-N 455.543 4.138 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccc(C)cc2)cc1 223913833 JHNDYEARPAYLJV-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CN(c1ccc(Cl)c(C(=O)NCc2ccncc2)c1)S(=O)(=O)c1ccc(Cl)cc1 224346698 CPMZNKPOKQJUIG-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1C 225173311 AZPXXKNLJLREEP-UHFFFAOYSA-N 475.636 4.446 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 225229537 ARTPAYZFPBZISR-MRXNPFEDSA-N 465.363 4.301 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1NC(C)=O 225315360 VSJMUMUCPCDSOH-UIOOFZCWSA-N 498.612 4.471 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225367998 QPZCPBXLEOFTMC-VQTJNVASSA-N 456.583 4.195 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225547858 VVOXHHSAUKDAOM-XMMPIXPASA-N 450.966 4.413 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 226022416 RHDVZHOCGZHPBY-UHFFFAOYSA-N 498.576 4.069 0 40 JIAB CC(C)n1nccc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257232957 GNCRIMYYAYDQLL-RUZDIDTESA-N 475.033 4.170 0 40 JIAB CN(C)C(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(Cn4cccn4)cc3)ccc2c1N 257253753 KADPPAHUKTVBOE-NRFANRHFSA-N 488.617 4.193 0 40 JIAB Cc1c(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)cccc1N1CCOCC1 257281324 OOQARHRMZQNROB-NRFANRHFSA-N 458.562 4.434 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccc3ccccc3c1)O2 260842984 ZKDWGDLFTLXNCT-AREMUKBSSA-N 472.566 4.421 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 408558881 SWMCUGYPBOVGRH-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C)c(Cl)c2)C1 408560069 BTICQGQSCQSERB-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB Cc1cc(Br)ccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NC(C)C 408572919 ANIDTJPBLVENNX-UHFFFAOYSA-N 491.773 4.213 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1Cl 408623111 OXOIQDMAADXMNP-AZUAARDMSA-N 479.042 4.277 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408641792 MZLFGNSSMJPQIY-KIQGUBAZSA-N 486.568 4.212 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)cc1 408645177 HQBOWYHGEJCDHG-USCONSEESA-N 480.948 4.319 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1 408652114 OKMPRQIQDVASBK-GOSISDBHSA-N 493.537 4.145 0 40 JIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409195026 OQKISMZWLQATLJ-SNAUHIFDSA-N 479.602 4.249 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C1=O 409247246 CQUYWEAGMQXTSN-LICLKQGHSA-N 463.303 4.479 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2F)n1C 409351814 WWLIRDIPNRUONI-IBGZPJMESA-N 475.977 4.466 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OC)c1O 409374084 JXVXNQSFJYLJMU-VCHYOVAHSA-N 456.520 4.010 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 409408150 IXKLOQSWBTXJEJ-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB Cc1cc(OCC2(O)CCN(CC(=O)NCc3ccc(OC(C)C)cc3)CC2)cc(C)c1Cl 585270085 BRVBZNOOZQOMTA-UHFFFAOYSA-N 475.029 4.266 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643588047 AIPMLMHDOKTIAC-ZRZAMGCNSA-N 469.670 4.170 0 40 JIAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 800193 BFOLEZZAZPZTPO-LJQANCHMSA-N 454.514 4.490 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 879737 UOOOZHZHKZDBKI-QFIPXVFZSA-N 467.591 4.313 0 40 JIAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@@H]1CCCO1 953984 XWOAKFYVXMTWJJ-UQBPGWFLSA-N 473.554 4.399 0 40 JIAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)n1C(C)C 981341 HQMMOYYRDMZGDW-PXLXIMEGSA-N 466.607 4.071 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1OC 2103009 FZCAYKAAJHLYPE-WXVAWEFUSA-N 473.573 4.203 0 40 JIAB biogenic CC(C)OCCCNC(=O)c1c(N)n(Cc2ccc(Cl)cc2)c2nc3ccccc3nc12 2411542 DXQWPLWNGDLXMT-UHFFFAOYSA-N 451.958 4.413 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(F)cc3)cs2)C(C)C)c1 2651280 DTHJLBGEGBDLDK-FQEVSTJZSA-N 457.527 4.360 0 40 JIAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1 2652728 FYZBSFBQXIXGMI-UHFFFAOYSA-N 484.632 4.030 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CN4C(=O)c5ccccc5S4(=O)=O)cc3)sc2c1 3241029 MWSODJDNEQEOJW-UHFFFAOYSA-N 463.540 4.055 0 40 JIAB O=C(COC(=O)COc1cccc(C(F)(F)F)c1)Nc1ncc(C(F)(F)F)cc1Cl 3303714 FCTLLXFRMJRYSV-UHFFFAOYSA-N 456.726 4.333 0 40 JIAB COc1cc(/C=C/C(=O)NCc2ccc3c(c2)OCO3)ccc1OS(=O)(=O)c1cc(C)ccc1C 3417049 MNDJGEYXFCYLLY-DHZHZOJOSA-N 495.553 4.138 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656138 ZKRPLLVYOULZHG-HSZRJFAPSA-N 475.428 4.120 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NC2CCN(Cc3ccccc3)CC2)c1 6146680 GZFRBLJBHPMRDB-UHFFFAOYSA-N 477.630 4.499 0 40 JIAB CCC(C)(C)[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)c(N)c3cc2C1 8416870 DRBZWDIRUSGLRO-CQSZACIVSA-N 472.636 4.319 0 40 JIAB CSc1nc2ccccc2n1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8671921 GYVBLXJFRHMUOO-UHFFFAOYSA-N 450.486 4.252 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 8725975 KXEXKFKRUPOIRP-UHFFFAOYSA-N 478.965 4.101 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)cc2)cc1 8861334 VSZUTHNETPVAMO-MHZLTWQESA-N 455.514 4.231 0 40 JIAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(OC)c4)C(=O)N32)cc1 9034004 VTLYJQOBPFOPKG-ZCYQVOJMSA-N 481.508 4.446 0 40 JIAB biogenic O=C(COc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)NCc1ccc2c(c1)OCO2 9219320 HEBSYMMKYDLIHD-UHFFFAOYSA-N 463.417 4.148 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1 9236199 ZYNQNSLWTMUZSZ-FGZHOGPDSA-N 485.569 4.438 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(N3CCCC3=O)cc1)CC2 9255220 QPBYBJRQKSVBGM-VWLOTQADSA-N 498.626 4.229 0 40 JIAB COc1cc(-c2nnc(SCc3cc(Cl)c4c(c3)OCCO4)o2)cc(OC)c1OC 9463906 XUIHHBDKQAYSNF-UHFFFAOYSA-N 450.900 4.479 0 40 JIAB C[C@@H](c1ccccc1)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 9464995 NOSVCTHBBZJDLT-INIZCTEOSA-N 459.527 4.465 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9479987 QQOJXGNWRXOMBB-UHFFFAOYSA-N 492.557 4.324 0 40 JIAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1 9491940 NYYDNIDSBGSJFP-UHFFFAOYSA-N 487.006 4.116 0 40 JIAB CCOc1ccc2nc(SCC(=O)N(C3CCCCC3)[C@H]3CCS(=O)(=O)C3)sc2c1 9493800 CEAIXQDOZZQZEL-INIZCTEOSA-N 468.666 4.136 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9708678 QWYLTUYDCOZFEN-UHFFFAOYSA-N 478.617 4.007 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)N1CCc2ccccc2C1 9831511 XSDYXHKCAZUXKF-UHFFFAOYSA-N 497.986 4.263 0 40 JIAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccnn1Cc1ccc(Br)cc1 9834705 JEKOLKHBEXBUIH-HXUWFJFHSA-N 491.336 4.365 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1C 10301496 FQXOJPDKXJFCFS-UHFFFAOYSA-N 454.548 4.445 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 12487253 ORPHRFLBAFGNPX-RUZDIDTESA-N 471.513 4.002 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc2c(c1)CCC2 12549761 ONVYVVFCLRFJRZ-MRXNPFEDSA-N 452.555 4.095 0 40 JIAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)Nc1ccc(N2CCCCC2)cc1 12697385 KYIOKMFAFPWEEP-UHFFFAOYSA-N 478.500 4.282 0 40 JIAB O=C(CNc1cc2c(cc1Cl)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12767224 WPENGDJNEJRSTC-UHFFFAOYSA-N 494.013 4.117 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccco4)nn32)cc1 12879438 NKXDZCGZJVDBKB-JOCHJYFZSA-N 457.490 4.483 0 40 JIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@@H](O)COc1ccc(Br)cc1 12927171 IBIFKSWVYFXZOF-MRXNPFEDSA-N 475.339 4.467 0 40 JIAB Cc1ccc(N(Cc2nnc(-c3ccccc3)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13164601 LUWGAOYPDAANHK-UHFFFAOYSA-N 463.515 4.212 0 40 JIAB COCCNC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13508371 YRZBSWLBJFJJLP-MHZLTWQESA-N 497.555 4.023 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 13648167 LIOPSHVYQNVWLH-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13669516 CRERMUHTCOSTTC-LJQANCHMSA-N 480.586 4.185 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 14277030 YEQMJUHJZRDVJI-UHFFFAOYSA-N 482.993 4.331 0 40 JIAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 15102232 KLKKRWZNHWIHEC-VWLOTQADSA-N 481.593 4.211 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 15391158 QJDFFEGGMXYUMQ-INIZCTEOSA-N 472.485 4.166 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4F)cc3)nc2s1 15771888 NUZIXJOPFZXUDU-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 15922151 MCAYFWLNBVSAOQ-HSZRJFAPSA-N 470.978 4.493 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2c1 16960232 HYLSIWCDSDXUAV-UHFFFAOYSA-N 465.556 4.309 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1 17135755 ACZVITFKDWBGAK-UHFFFAOYSA-N 453.506 4.187 0 40 JIAB COc1ccc(CCC2CCN([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c(OC)c1 18220127 JVWZKQDQNGZTSC-JOCHJYFZSA-N 456.970 4.334 0 40 JIAB CCOC(=O)c1c(C)oc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1C(N)=O 18488957 IZJQTZQJJRZXID-UHFFFAOYSA-N 496.570 4.266 0 40 JIAB O=C(C[C@@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19819485 ZBQLZZUMJKVFLJ-HXUWFJFHSA-N 482.466 4.258 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cccc(NC(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936248 XWJMHFKMYMWHDF-XMMPIXPASA-N 481.574 4.044 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20048854 PIUDYTVGFNKIHM-QHCPKHFHSA-N 452.576 4.466 0 40 JIAB Cc1cccc(-n2c(=O)c3c4c(sc3n3c(S)nnc23)CN(Cc2ccccc2)CC4)c1 20100567 ZHNQJLXMDYBLCN-UHFFFAOYSA-N 459.600 4.250 0 40 JIAB COc1ccc(CNC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1Cl 20405435 SCEUEOHLFMHNLT-UHFFFAOYSA-N 463.287 4.448 0 40 JIAB CCNC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@@]12C(=O)N(CCC(C)C)c1ccccc12 20636538 VGHQIDQCFOHCOM-MHZLTWQESA-N 460.578 4.400 0 40 JIAB Cc1cccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)c1 21016790 MTAGEJPMUPTULZ-UHFFFAOYSA-N 462.531 4.192 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C/C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 21098963 CMWLUTWEIASVFX-FMIVXFBMSA-N 455.507 4.136 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 22248851 VIGOQGLFECVXAZ-UHFFFAOYSA-N 479.042 4.231 0 40 JIAB O=C(Cn1cnc2ccccc2c1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 23359754 JCEHBVAZLNNXSL-JOCHJYFZSA-N 477.446 4.197 0 40 JIAB O=C(NCc1noc(CSc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)n1)c1ccccc1 24983166 NXFSTEVNSAVKKR-UHFFFAOYSA-N 493.545 4.396 0 40 JIAB CC(C)CCn1c(SCC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21 25759875 UNTWUONJIJWXTC-IBGZPJMESA-N 463.669 4.133 0 40 JIAB COc1ccc2cc(/C=C/C(=O)N3CCNC(=O)[C@@H]3c3c(C)nn(-c4ccccc4)c3C)ccc2c1 31777822 HMDCRYGHLJNZRP-GGRWDMAWSA-N 480.568 4.364 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32558776 SEIDKEAHDHVBGZ-NRFANRHFSA-N 487.585 4.433 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)cc1 32985990 NAULCRZIOIHUBR-UHFFFAOYSA-N 461.591 4.398 0 40 JIAB O=C1/C(=c2\sc3nc4ccccc4n3c2=O)c2cc(Br)ccc2N1Cc1ccccc1 33316883 XDUYHAHOEUROFW-MRCUWXFGSA-N 488.366 4.136 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3ccc([N+](=O)[O-])cc3)C2=O)o1 33524590 LDVREAQHOCQXMG-WOJGMQOQSA-N 453.432 4.002 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1 34870974 ZHJKSDQAMNNVAL-WGNYYXNJSA-N 471.550 4.073 0 40 JIAB COc1ccc(C(=O)COC(=O)/C=C/c2c(Cl)nc3sccn23)cc1Br 39607667 WFWWANHBSKFZBL-HWKANZROSA-N 455.717 4.260 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 40057661 LKDIZDCROVRXPI-UHFFFAOYSA-N 476.533 4.432 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(F)cc1 44848155 YBLNUCDQJCWIMN-CQSZACIVSA-N 456.942 4.037 0 40 JIAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 44849652 LIYJDLSZBOGFJP-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB CCOc1ccc(-n2c(CN[C@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 49581005 SJGXJRUMDWIMJS-GOSISDBHSA-N 457.530 4.406 0 40 JIAB C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)cc1 57315379 UULMKNINNBXLSM-QGZVFWFLSA-N 450.004 4.194 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)c1 64774584 XOKQIXPMKULEES-UHFFFAOYSA-N 451.552 4.186 0 40 JIAB COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 95481908 PUBAHBOJBPLWMR-UHFFFAOYSA-N 498.605 4.271 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101203659 ANRGEERIOCQUEH-AKFKNWHVSA-N 494.931 4.417 0 40 JIAB O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CC[C@H](c2ccccc2)C1 101372718 SXNIOUCNKJBDSH-NRFANRHFSA-N 480.008 4.311 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1c(Cl)cccc1Cl)N1CCCN1[C@H]2c1ccc(Br)cc1 102686608 LLYHWUSAOTXZRZ-SOLBZPMBSA-N 481.177 4.292 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)cc1 107792153 OGVFWBFAUJQRPW-KRWDZBQOSA-N 481.622 4.020 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222556439 XLADWLXPTBJSNP-PGRDOPGGSA-N 452.576 4.127 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222600147 OLDPGQUVQXTZNI-OAQYLSRUSA-N 458.986 4.376 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br 222620697 XGDRDLWGYLLTCU-HNNXBMFYSA-N 473.342 4.284 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2cccc(C)c2)cc1 222663035 SCRGVGHFCGJSPL-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 222681392 FMVCBMLJJOKFCS-SFHVURJKSA-N 466.559 4.366 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223616734 BQLAGURLQITALG-QFIPXVFZSA-N 460.983 4.233 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223873851 RFHATOAWXSCWLL-HNNXBMFYSA-N 465.377 4.251 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 223928482 PXHDSHQPGKWOGE-KRWDZBQOSA-N 489.410 4.096 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 224645088 GSZDMMARMXLILR-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1cccc(CN2CCCCC2)c1)S(=O)(=O)c1ccccc1 224647900 YPYOYPFELKRKIY-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccc(CN2CCCCC2)c1 224661417 OCRXRTWHKMRXPE-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB CCOc1ccc(N(CCCC(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)S(C)(=O)=O)cc1 224773360 IAVODNBSLUVMAV-QFIPXVFZSA-N 462.612 4.216 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224839636 SQZHZGOZFXURQI-GOSISDBHSA-N 472.557 4.088 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 225568190 GXYJCWAISOPJCQ-BYXVTNLJSA-N 489.645 4.372 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 226086202 JGHQMSOOIYHHNI-UHFFFAOYSA-N 459.593 4.214 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H]3CCCc4ccccc43)Oc3ccccc32)cc1 251268767 KBFYBAZFMRFQSG-WIOPSUGQSA-N 462.571 4.145 0 40 JIAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257209499 BQQUZKJNFOWQRY-RUZDIDTESA-N 461.497 4.381 0 40 JIAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3cccc(CN4CCCC4=O)c3)n2)c1 257216360 CUFHAYPBAHGPNN-AREMUKBSSA-N 454.574 4.476 0 40 JIAB O=C(NS(=O)(=O)c1ccc(F)cc1)c1cccc(Br)c1OCc1ccccc1 257276434 NTTIWKJJNZFABT-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)CC1 257329889 XLXZQPZWOARNFA-AREMUKBSSA-N 467.997 4.222 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C(C)=O)c2)cc1C 408534387 SFGNOWQITWEAFO-UHFFFAOYSA-N 480.586 4.078 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1c(Cl)cccc1Cl 408560112 BZRRATPBZVJAAN-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 408611174 SJDGVSHDOWKCLT-HXUWFJFHSA-N 482.602 4.037 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(C(F)(F)F)c1 408615704 CKAICTIOEWDEBU-UHFFFAOYSA-N 497.539 4.126 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3)CC2=O)cc1Cl 408642989 QHWGJNOKFYTTCM-CZAAIQMYSA-N 480.948 4.287 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1C 408667926 QOZNGVWLZBMZOC-GOSISDBHSA-N 454.482 4.063 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408673669 XLSIFBGGXPTYJK-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408674473 ZPYCVZXIHKJMJH-FWDYTFEUSA-N 488.584 4.496 0 40 JIAB O=C(c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)N1CCN(c2ccccc2)CC1 408974183 DCSROUHCXPYRIT-UHFFFAOYSA-N 468.538 4.059 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1cccc(F)c1 409106183 MTGXEEHBPOAHRV-RGVLZGJSSA-N 459.495 4.401 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1C 409268081 YBHQVLABLWEZLW-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)c1 409331324 ASTOLLKECOQNLX-GKHNXXNSSA-N 491.594 4.347 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409344450 JPAFEXDJOCZMJC-GOSISDBHSA-N 451.596 4.445 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409360083 OUWCWCYUXFWMLX-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 409392593 RVOLHXZJZXPOII-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1=C([O])N(C)c2ccccc2-c2ccccc21 1560410133 XZFFGLZVBYBQHI-HNNXBMFYSA-N 462.476 4.002 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCO[C@H](c2cccc(Nc3ncc(C)s3)n2)C1 2037834850 XVXCZTNAQTXYSE-FQEVSTJZSA-N 488.635 4.484 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 784011 DLGCEHOSYHLQAD-UHFFFAOYSA-N 470.522 4.048 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 792012 XECQTAXPEINDKX-UHFFFAOYSA-N 452.551 4.132 0 40 JIAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c(C)c1 885008 AKRWOCRUAOPSDL-UHFFFAOYSA-N 478.662 4.293 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1 887295 GGEPAALJTSLFEG-JOCHJYFZSA-N 492.630 4.296 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(OC)cc1 907114 KFTIBKFPTKPMMM-OAHLLOKOSA-N 459.597 4.019 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 918045 HUYJHDOABMHEMB-UHFFFAOYSA-N 476.554 4.130 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C2CCCCC2)cc1 924501 HREFMDYKFABGQK-UHFFFAOYSA-N 451.552 4.363 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H](c2nc(-c3cccs3)no2)C1 1364422 OKCCGOOILOQEAC-GFCCVEGCSA-N 454.371 4.129 0 40 JIAB COc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)cc1 1785710 GNBNKABGLCVRBU-UHFFFAOYSA-N 475.932 4.421 0 40 JIAB CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2111958 HYYIFOIESJJIJW-URXFXBBRSA-N 496.405 4.042 0 40 JIAB biogenic CCOC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Br)cc3)cc12 2184761 YBOHLXGPJIDJHG-UHFFFAOYSA-N 480.336 4.422 0 40 JIAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2622527 GVQPLUJDVQMABF-UHFFFAOYSA-N 492.673 4.179 0 40 JIAB O=C(CS(=O)(=O)c1cn(Cc2cccc(F)c2)c2ccccc12)Nc1ccc2c(c1)OCCO2 2722236 GFAWOZPOTCWCDZ-UHFFFAOYSA-N 480.517 4.012 0 40 JIAB CCc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 2736119 IGFFMEVPLHGJNL-XMMPIXPASA-N 460.505 4.371 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)c2cc1C 3398335 JKZOYMTVAXDFOS-CJFMBICVSA-N 467.518 4.183 0 40 JIAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O 3482592 NXPQCCYUWIUQGS-UHFFFAOYSA-N 478.599 4.400 0 40 JIAB COc1ccc(C(=O)Oc2ccc(Cl)cc2NC2=NS(=O)(=O)c3ccccc32)cc1OC 3583329 FYJKLWDRLMPTNV-UHFFFAOYSA-N 472.906 4.137 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)OCc1nc2ccccc2s1 3602458 KBLNXTFQBUPRFC-UHFFFAOYSA-N 480.567 4.413 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 3660818 XOXAZKGYGVPANY-UHFFFAOYSA-N 478.492 4.096 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OC)cc1 5947664 IZYXYAOTBRXYTL-UHFFFAOYSA-N 469.588 4.037 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)C[S@@](=O)C3)cc1 6559388 LLYGPPQHRHVZFA-NDEPHWFRSA-N 480.771 4.311 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)CC1 8832546 RTAXMNNSTJKBLH-UHFFFAOYSA-N 467.525 4.381 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1 8927350 LVTDXSJTIBPOAL-IBGZPJMESA-N 477.538 4.363 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1C)C(=O)Nc1ccc(F)cc1F 9095892 TUFFYRZZPXTKTP-SFHVURJKSA-N 459.522 4.092 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)N(c3ccccc3)C3CCCCC3)n2N)c1 9125323 JFISZYVLMNGXDK-UHFFFAOYSA-N 467.595 4.038 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1cccc(Cl)c1 9232131 FXWRXWLMMVLESX-UHFFFAOYSA-N 459.667 4.173 0 40 JIAB O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295220 FHTBAEPPSGEQNW-FGZHOGPDSA-N 461.522 4.394 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C[C@@H]1COc2ccccc2O1 9317067 ZTVGCGSYLPVSEC-QGZVFWFLSA-N 461.543 4.156 0 40 JIAB O=C(c1ccc2c(=O)n3nc(Nc4ccccc4)sc3nc2c1)N1CCc2ccccc2C1 9473875 CQANYMGVRUFOKP-UHFFFAOYSA-N 453.527 4.246 0 40 JIAB CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12 9524479 SMIDTWIYGHBMEP-HLIPFELVSA-N 465.344 4.312 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCCOc2cccc(Br)c2)CC1 9580022 LCJPVVXATLTOMJ-UHFFFAOYSA-N 489.366 4.214 0 40 JIAB O=C(COc1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)cc1)c1ccc(Cl)cc1Cl 9581363 WAKABEMOIVMCDC-ADEHSVNUSA-N 460.313 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3Br)Oc3ccccc32)cc1 9699526 KJCLHZCRIUBMKK-OAQYLSRUSA-N 487.375 4.353 0 40 JIAB CCn1c(S[C@H](C)C(=O)N2CCNC2=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9727650 XTWOWHNRVIZYTQ-MRXNPFEDSA-N 472.574 4.213 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1 9738237 LGFVQULOWDQUAU-UHFFFAOYSA-N 467.938 4.229 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)ccc32)cc1 9752927 KWIKSVDUJYQKTN-SANMLTNESA-N 475.545 4.361 0 40 JIAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)Nc1ccccc1 9831820 BAMRJDDVEDGFFM-UHFFFAOYSA-N 495.376 4.107 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 9860299 LVXJEWQKVGHEAW-FGZHOGPDSA-N 479.583 4.412 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 9863715 AMAJGNBPROIZKB-MAUKXSAKSA-N 498.008 4.243 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc3n2CCCCC3)nc1C 9882707 KOOTYMZRPRCTNO-UHFFFAOYSA-N 485.635 4.272 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccs1 9910301 YDXRFULOCTVRMN-QHCPKHFHSA-N 476.577 4.058 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)c1 9963639 GODYYTMFHJNFSC-UHFFFAOYSA-N 499.902 4.225 0 40 JIAB CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O 9974304 HEWBPJNKDAQEJR-DNQXCXABSA-N 489.524 4.340 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN3CCC(C(=O)N4CCCCCC4)CC3)cs2)cc1 9996116 XGVFPKKZFVIEPE-UHFFFAOYSA-N 454.640 4.247 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 10441210 VDXDQBGURIXDNP-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)NCc1ccc2c(c1)OCO2 10453197 ZBODZPCBJBRTFA-UHFFFAOYSA-N 458.337 4.043 0 40 JIAB CCCCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nc2sc(C)c(C)c2c1=O 11514354 VUZJPIDAONPPEA-IBGZPJMESA-N 499.658 4.094 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1 11758703 LBWKYTLMALYCIO-UHFFFAOYSA-N 469.510 4.308 0 40 JIAB CCc1cccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)c1 12414808 PZNXFRHSJVNHNO-UHFFFAOYSA-N 480.542 4.380 0 40 JIAB COc1cc(I)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 12419761 GJJRCPCGMDWUBH-UHFFFAOYSA-N 465.287 4.465 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(Br)cc1 12515611 PHLKSMFXYWBRMP-LJQANCHMSA-N 475.364 4.103 0 40 JIAB COc1ccc(OCc2nnc(SCc3nnnn3-c3ccccc3)n2-c2ccccc2F)cc1 12597501 UIIRMXGRJZHANF-UHFFFAOYSA-N 489.536 4.262 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)CC)c2)cc1Br 12604506 MBMUXEUZAUNCFP-ZDUSSCGKSA-N 455.374 4.177 0 40 JIAB CN(Cc1ccccc1Br)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 12615365 BCZDNENCXNOWCY-XMMPIXPASA-N 480.362 4.028 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1 12716093 DBOSPGYOGXDJQC-VWLOTQADSA-N 472.545 4.038 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 12789946 YIBOBDOEZLTXRP-XAVZPLJISA-N 496.560 4.281 0 40 JIAB COC(=O)CCn1c(C)cc(C(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1C 12925341 YZKYREBXJVOTKY-UHFFFAOYSA-N 473.591 4.415 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)cc1 13000239 WTBGCJYVPQZDJI-UHFFFAOYSA-N 494.931 4.186 0 40 JIAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)o1 13031526 DPDMRGXPBHORME-RUZDIDTESA-N 477.540 4.409 0 40 JIAB CC(C)OCCCn1c(SCc2cc(=O)oc3cc(O)ccc23)nc2ccccc2c1=O 13039422 ATYKFSBIOOTEDN-UHFFFAOYSA-N 452.532 4.316 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O 13057722 VWECLGRTBUJHQW-ZIFCJYIRSA-N 451.592 4.427 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3-c3ccccc3)C2=O)cc1 13113497 HXMXMEZMFFQEPS-MHZLTWQESA-N 457.530 4.244 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3C)cc2C1 13114701 UUZJUZZWIBNKHU-CQSZACIVSA-N 470.620 4.196 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)s1 13134953 YMFJJRJLIKEJFH-UHFFFAOYSA-N 469.013 4.381 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2ccccn2)cc1 13563611 SXFYNTIHLTYRHI-SANMLTNESA-N 450.542 4.485 0 40 JIAB COc1cccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)c1OC 13567345 PLIXYRIHEAFKPC-HNNXBMFYSA-N 457.939 4.207 0 40 JIAB COc1ccc(CNC(=O)COc2ccc3c(=O)c(-c4ccc(OC)c(OC)c4)coc3c2)cc1 13655332 OAAXVAXBBGJEMA-UHFFFAOYSA-N 475.497 4.181 0 40 JIAB biogenic O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccc(NS(=O)(=O)c2ccccc2)c1 13678693 AYBYDZWWVAMUST-UHFFFAOYSA-N 475.526 4.263 0 40 JIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccccc4Br)s3)CC2=O)cc1 13944257 UAXKCIQVRAGGBF-CYBMUJFWSA-N 457.353 4.382 0 40 JIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 14201356 YPEYWLUFXQLWPM-UHFFFAOYSA-N 451.533 4.407 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1nc2c(s1)CCCC2 14242384 GJMXCIXBXBZRJE-UHFFFAOYSA-N 469.588 4.034 0 40 JIAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(Br)c(Br)s1 14245999 SLIIBCBDWXZPFR-UHFFFAOYSA-N 458.175 4.330 0 40 JIAB COc1cc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc(OC)c1OC 15081791 HLHURTWRCKKDAN-AREMUKBSSA-N 481.932 4.373 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3C)CC2=O)cc1 16902911 JDMOMCPIFIUWIK-IFMALSPDSA-N 471.557 4.314 0 40 JIAB Cc1cc(NC(=O)c2ccc(OC(C)C)cc2)n(-c2ncnc3c2cnn3-c2ccccc2)n1 17011967 MZYXAIFRAVSXKR-UHFFFAOYSA-N 453.506 4.349 0 40 JIAB CCCC(=O)O[C@H](NC(=O)N[C@H](OC(=O)CCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 17284032 KMWWELGMZXPSIJ-AOOOYVTPSA-N 495.014 4.365 0 40 JIAB Cc1cc(=O)oc2cc(OC[C@@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc12 19912359 MPVSTSWBKZIBTP-VWLOTQADSA-N 484.596 4.248 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004945 CBSMPIGWZOTMNV-ZJSXRUAMSA-N 480.630 4.387 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Cl)cc1 20018725 WIFZVZADKFOZSV-MRXNPFEDSA-N 450.988 4.207 0 40 JIAB Fc1ccccc1N1CCN([C@@H](c2ccc3ncccc3c2)c2nnnn2C2CCCC2)CC1 20098014 AGWYUDIJLFFSAM-VWLOTQADSA-N 457.557 4.387 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20676072 QYHILNYDZGZLPY-DNQXCXABSA-N 495.576 4.368 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)cc1 21467581 XHNGZJHHISGVEO-UHFFFAOYSA-N 454.596 4.168 0 40 JIAB CN(C(=O)COC(=O)CCC(=O)c1cccs1)[C@]1(c2ccccc2Cl)CCCCC1=O 21577780 XVOPPYTYWRKSSL-QHCPKHFHSA-N 461.967 4.405 0 40 JIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc(OC)c(OC)c1 21580136 NIAJWRYSPOZSJH-UHFFFAOYSA-N 462.531 4.383 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN([C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1 23248597 IUTAQJWFVPYFBF-XMMPIXPASA-N 484.644 4.154 0 40 JIAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)n3c2nc2ccccc23)cc1 23411658 VTYOTTRLXUZJSB-QHCPKHFHSA-N 458.493 4.343 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OCCO4)c2)c1 23709596 DTTQIUSXNPSBAX-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCCO2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 23844991 NRIRQPHZINPLAU-VOTSOKGWSA-N 453.926 4.021 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 25818519 LOEOECYBSQHBSP-MRXNPFEDSA-N 450.969 4.194 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc([C@@H]3C[C@@H]3C)o2)c1 29885540 NKTHGDGMFIBTNH-OXJNMPFZSA-N 454.548 4.485 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 30535072 LKRCEMVFLLKIQG-UHFFFAOYSA-N 463.603 4.403 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(NCc3ccccc3)s2)NC(=O)N[C@@H]1c1ccc(C)o1 32754872 YTRYMTBNONEHLW-GOSISDBHSA-N 485.591 4.015 0 40 JIAB CCN1CCN(c2ccc(NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)cc2C)CC1 32837433 ANHPZEAKGIECTJ-HSZRJFAPSA-N 457.018 4.183 0 40 JIAB CCCOc1cc(Br)c(/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1OC 33662957 XBUCXQIXIHGDPA-DHDCSXOGSA-N 475.295 4.459 0 40 JIAB O=C(c1ccccc1)N1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)CC1 35414344 XKWGCBGGCIYDIB-HSZRJFAPSA-N 482.540 4.162 0 40 JIAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 36365880 LBQYECQTSSRCLY-MUUNZHRXSA-N 483.568 4.259 0 40 JIAB Cc1cccc(COc2ccccc2C(=O)OCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c1 36849703 GLAWTPPUGUGPTA-JOCHJYFZSA-N 495.597 4.392 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)CSc2ccc(Cl)cc2)sc(C(C)=O)c1C 40159047 SILPEIHJRKSQLN-UHFFFAOYSA-N 469.968 4.363 0 40 JIAB O=C1[C@@H](Oc2cccc(Cl)c2)[C@@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48249014 YKZIWTQQCHZRHK-YADHBBJMSA-N 450.913 4.062 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5cccc(C)c5)no4)c(C)c3c2=O)cc1 49421746 MCTBWTGIOUMBPZ-UHFFFAOYSA-N 487.541 4.439 0 40 JIAB O=c1c(Cl)c(N2CCN(Cc3csc(-c4cccs4)n3)CC2)cnn1-c1ccccc1 57281233 YGPQMJWIBUQGCS-UHFFFAOYSA-N 470.023 4.393 0 40 JIAB O=C(COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1)N1CCCCC1 58064426 LADNSMACTKRPCP-AREMUKBSSA-N 456.030 4.076 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)c3cc4ccccc4nc3N3CCCC3)ccc21 60364232 VJLLWVGVMZINGO-KRWDZBQOSA-N 457.530 4.172 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@H]3c2cc(OC)c(O)c(OC)c2)cc1 61720138 NAULTLXDDMIROH-AWEZNQCLSA-N 455.488 4.319 0 40 JIAB O=C1COc2cc(NC(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)c(Cl)cc2N1 62588351 BNJDMGHICRTCJM-ZDUSSCGKSA-N 471.876 4.272 0 40 JIAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 69928971 KRMYARAYKCOKBI-INIZCTEOSA-N 468.907 4.224 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3)s2)NC(=O)N[C@@H]1c1ccc(C)o1 69947991 RALOFPNBQCURGX-QGZVFWFLSA-N 471.564 4.147 0 40 JIAB COC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@H]1C(=O)Nc2ccc(C)cc21 100791917 NQUKMKOPRLEDFL-FQEVSTJZSA-N 450.491 4.195 0 40 JIAB biogenic O=C(COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 102258349 AFZQULUBUKOIDC-VVPVLRCNSA-N 482.964 4.485 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102730647 JMFMTIDPAFEIIF-BHIFYINESA-N 495.329 4.214 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)C2=O)o1 107851126 GKPCYBUMVJHULW-MTJSOVHGSA-N 473.460 4.301 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 108165726 UMUCGGNIWPZJOZ-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)c1 113511270 YDWLBEMXSZPQAU-JOCHJYFZSA-N 494.956 4.386 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1ccccc1OC 138731655 WNRXHUFWRCWIJE-UHFFFAOYSA-N 477.355 4.311 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(Br)cc1 139347756 MRLGTDOZPRPVKL-UHFFFAOYSA-N 498.764 4.266 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C1 222599582 BMODFFVUGHFGNP-GOEBONIOSA-N 471.406 4.280 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 222640975 MYHVATOMZZRQKW-HXUWFJFHSA-N 465.363 4.299 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2 223174561 KECBADKLRUDSKB-VWLOTQADSA-N 472.585 4.433 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 223421405 PEVIUZWLRROICW-AREMUKBSSA-N 462.571 4.278 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 223425984 DLYGGBXMNQKGTO-IBGZPJMESA-N 458.624 4.271 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(F)cc1 223451368 ZDZSTNFOSKYPBD-XMMPIXPASA-N 452.501 4.120 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697956 OSPAWQUFYWZTFD-UHFFFAOYSA-N 488.650 4.222 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 224697364 OJPAKPZKYZWWOS-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224796277 BGULYOLVTNTWGJ-JOCHJYFZSA-N 478.058 4.105 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224804020 WHGZCGJDOLIXJX-ZEQRLZLVSA-N 466.607 4.341 0 40 JIAB CCc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 224850764 XQGIMLABCJRLQD-KRWDZBQOSA-N 493.467 4.431 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224947006 CFZVOPAIPQFFMN-SFHVURJKSA-N 495.026 4.359 0 40 JIAB C[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225032293 VZNAQNJZKRUJKP-MRXNPFEDSA-N 497.598 4.186 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225397831 VLTOGTWJRBPAKM-MOPGFXCFSA-N 473.573 4.141 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccc(F)cc1 225588149 ILVZZGOHEZUINE-BUUDZMLXSA-N 493.608 4.203 0 40 JIAB Cn1ccnc1COc1ccc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 257203034 AOIXWUKLDYWKSI-DEOSSOPVSA-N 498.627 4.353 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC(Cc2ccc3ncccc3c2)CC1 257230214 GBIHSBUTSNEFCS-UHFFFAOYSA-N 459.590 4.041 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@](C)(c3nc(C)cc(N(C)C)n3)C2)cc1NCc1cccnc1 257253068 JXLKLGYNTIVODU-HHHXNRCGSA-N 474.609 4.061 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCN(C)C[C@H](Cc3cccc4cccnc34)C2)c1 257268455 MLSRXYFRBIASBQ-QHCPKHFHSA-N 453.590 4.035 0 40 JIAB CC1(C)Oc2ccccc2[C@@H]2O[C@@H]3CCN(C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)C[C@@H]3C[C@H]21 257268994 MODAHGONEXBWPV-YKUVLWGRSA-N 459.590 4.204 0 40 JIAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1ccc(C)c(NCc2ccccn2)c1 257296038 RAXZBCRFJKJBKX-RUZDIDTESA-N 458.562 4.056 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCn3ncc4ccccc43)n2)nc1 257299213 RPDLFYVJMIOXFC-HSZRJFAPSA-N 454.534 4.141 0 40 JIAB CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1 257315200 VAIZVTCRDNAAEM-VPYYATKVSA-N 476.617 4.208 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(F)c3C(=O)O)O[C@H]21 257328485 XFUWQAVWRWVMBH-CQSHLORDSA-N 455.482 4.064 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 260839124 IPRMUINNMDAPAH-CVEARBPZSA-N 485.433 4.421 0 40 JIAB CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1NC(=O)c1ccc(Cl)cc1 408559016 KWJXMZIEODTARL-UHFFFAOYSA-N 474.966 4.478 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc2)CC1 408616976 BWBKRTCXJVUECE-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)sc2c1CCCC2 408636825 CVCONUZBGHLTHM-UHFFFAOYSA-N 499.618 4.278 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408640215 ICONQJVWCLNMLJ-HJNYFJLDSA-N 474.557 4.250 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1Cl 408646061 OFXHCHNXEQHBRE-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408660756 WVLUWHJPSZBQAT-PCCBWWKXSA-N 450.922 4.310 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c(OC)c1 408675949 MFKHIARWJBQPHU-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 408925773 PNZJIFIEBHWPSF-LNKIKWGQSA-N 456.495 4.296 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)c1 409014471 PLWBVUXIRWDDSA-MOSHPQCFSA-N 479.334 4.080 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 409142530 LTQWFENWZQUZPC-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 409145943 SQSIBAXKCIDQLI-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB Clc1c(I)cc(I)cc1I 575714506 HWEGJQTZYDGFII-UHFFFAOYSA-N 490.247 4.154 0 40 JIAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(Cc4ccc5c(c4)OCO5)CC[C@H]2CC(=O)N3)cn1 1534646694 OYHCNRLHMUNEMW-SFTDATJTSA-N 474.561 4.065 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@H]3CCCO3)c(=O)[nH]c12 782355 SMBYLMQWBIAIGA-AUSIDOKSSA-N 492.649 4.410 0 40 JIAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 902530 SGSZWWCQMVEUAN-XMMPIXPASA-N 490.535 4.239 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 924040 AVDWPHDRIDNPGQ-FQEVSTJZSA-N 460.983 4.168 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 927119 KPMSNCVAVMHPCI-UHFFFAOYSA-N 472.593 4.458 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2cccc(OC)c2)C(C)C)cc1 970835 ASQHVDISUHLTGW-DEOSSOPVSA-N 475.545 4.349 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(Cc2ccccc2OC)CC1 1346100 FVELJRWQKZGUKN-AREMUKBSSA-N 485.636 4.282 0 40 JIAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373315 DBNDDAZBYSEESY-UHFFFAOYSA-N 494.599 4.011 0 40 JIAB O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 1394748 RJWFWQKIMQUXNT-UHFFFAOYSA-N 483.615 4.055 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1 2100762 AGMRYLZCJAJOQF-XBTVQYMOSA-N 457.574 4.440 0 40 JIAB biogenic CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccccc1 2890465 RXIKFYLIMONHRG-FQEVSTJZSA-N 455.352 4.443 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)sc2c1CC[C@H](C)C2 3292480 PXONOUAKMBQCGP-LBPRGKRZSA-N 467.490 4.447 0 40 JIAB COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 3325862 XBETUZJODRVUNX-AWEZNQCLSA-N 492.066 4.291 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3346649 GBAKFCKKHJGAOL-UHFFFAOYSA-N 494.598 4.287 0 40 JIAB O=C(CCCOc1ccc(Cl)cc1Cl)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 3368463 OZGKLBGBVADLII-GOSISDBHSA-N 498.384 4.040 0 40 JIAB CC(C)N(C(=O)COC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)C(C)C 3374927 PSRLZTOIXVVGTG-UHFFFAOYSA-N 483.996 4.219 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 3501026 ORDYMMJSPLGABC-UHFFFAOYSA-N 474.542 4.080 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccccc1Cl)n2CC 6147765 MRKPPRDTDZHSQG-UHFFFAOYSA-N 495.070 4.149 0 40 JIAB Cc1c(N2C(=O)[C@H](C)S[C@H]2c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 8716650 IKJYSAAPNBHLPQ-QKKBWIMNSA-N 458.381 4.414 0 40 JIAB O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ncc(Cc2ccc(F)cc2)s1 8951662 HGPMCCBIZHQDBS-UHFFFAOYSA-N 450.524 4.423 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCc2sccc2[C@@H]1C1CC1 9052010 AAWOKYNMAQRGEP-DEOSSOPVSA-N 473.664 4.179 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 9086423 YCDGLORPLHEYGV-DAMQTCOWSA-N 464.521 4.257 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3)nn12 9142276 ZSAMNIOFODSHTQ-UHFFFAOYSA-N 450.593 4.089 0 40 JIAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 9190741 RCARUZZJOGVVEF-NDEPHWFRSA-N 464.569 4.452 0 40 JIAB O=C(Nc1ccccc1C(=O)OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 9217808 IVBXFVCOHCTSDD-UHFFFAOYSA-N 477.948 4.098 0 40 JIAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 9223417 FGQFCABUUFGWKD-QHCPKHFHSA-N 491.016 4.269 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1Br 9237781 NCYNRRPLGWWTMC-RBUKOAKNSA-N 488.411 4.372 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccc(OC)c2)cc1 9287965 BNRSMZXOZWBFTB-DEOSSOPVSA-N 489.528 4.079 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1OCc1cn2ccccc2n1 9318689 CDYJWYKESHBIFL-UHFFFAOYSA-N 490.585 4.340 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccccc1OC 9497829 OYLLTILNWFEPAT-UHFFFAOYSA-N 451.519 4.197 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2C[C@H]2CCCO2)cc1 9580317 YNKIJORTAVHWRY-LJQANCHMSA-N 490.532 4.465 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1I)c1cccc(F)c1 9601693 IIHAWDXTAZHQSC-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB CCOC(=O)Nc1ccc2c(Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)cc(=O)oc2c1 9635206 DJIPZWQVUGRUMH-UHFFFAOYSA-N 459.384 4.082 0 40 JIAB CC[C@H](C)n1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc2c1=O 9672238 SBVXODGVHJOUNZ-INIZCTEOSA-N 499.662 4.280 0 40 JIAB Cn1ccnc1SCc1cc(=O)c(OC(=O)c2cc(Br)ccc2Cl)co1 9712930 YTAVKNFPUDSSRC-UHFFFAOYSA-N 455.717 4.301 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(Br)cc3)CC2)CC1 9849543 QZQKFFAOWOOIML-UHFFFAOYSA-N 486.454 4.409 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9871773 AGIJZFGXODENNW-MHZLTWQESA-N 487.512 4.046 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1F 9892788 GTNSOBWEHNIMRO-UHFFFAOYSA-N 467.400 4.224 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)c(F)c1 10037800 IYSLTGBDNDCPGN-UHFFFAOYSA-N 469.520 4.238 0 40 JIAB COc1cc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc(Cl)c1OCC(N)=O 10817806 HIDUOUJGSHHOCI-UHFFFAOYSA-N 452.338 4.109 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11069574 XFRBVDDECMBSOW-KGLIPLIRSA-N 463.365 4.016 0 40 JIAB COc1ccc([C@H](NS(=O)(=O)c2ccccc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12371244 PTMSDQBSAJFCPX-VWLOTQADSA-N 494.569 4.337 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)n2nc(-c3cccs3)nc2c2c3c(sc21)CCCC3 12407710 LHJVXHYPYIYJRE-UHFFFAOYSA-N 491.598 4.360 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ncccc3C)c2)cc1Br 12630823 NPJPZDDOVVJVKF-UHFFFAOYSA-N 476.352 4.214 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 12729565 IBVHBAQXPBJLGR-AWEZNQCLSA-N 451.445 4.208 0 40 JIAB CCN(CC)Cc1ccc(CNC(=O)NCC(=O)Nc2ccc(Br)cc2C)cc1 12740230 DOOYRWMZMSHTJF-UHFFFAOYSA-N 461.404 4.037 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3cnc4c(cnn4C(C)C)c3)[nH]c(=O)c2c1C 12782930 ACXZYILLIHICOB-CYBMUJFWSA-N 456.597 4.187 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 12787950 FEQGBHYDSLKEOA-GZTJUZNOSA-N 470.591 4.009 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)N1CCN(C(=O)c2ccco2)CC1 12810984 NMNAHNZDXOQIEY-KRWDZBQOSA-N 490.560 4.494 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)cc1Br 13000486 YIDSNUKSZCRDOM-UHFFFAOYSA-N 487.383 4.207 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@H]3c3cccs3)C(=O)[C@H]2C)cc1 13030004 UGPMUIQIUFQNNQ-XLIONFOSSA-N 476.558 4.493 0 40 JIAB Cc1ccccc1NC(=O)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 13083770 NLGXYQQCZBCFCF-UHFFFAOYSA-N 495.605 4.241 0 40 JIAB Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Nc3ccccc3Br)cc21 13364850 KOKUAOKIQOTRHZ-UHFFFAOYSA-N 458.360 4.274 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccccc2F)c2nnnn2Cc2ccco2)CC1 13505103 USSBFUDLLADICF-QHCPKHFHSA-N 466.948 4.327 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)C1 13949240 CGMBYLHDRJGVQW-KBPBESRZSA-N 477.435 4.461 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C2SCCCS2)cc1 14242728 SJBCKAYCCJFAAH-OAQYLSRUSA-N 470.616 4.316 0 40 JIAB Cc1cc(C)cc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 15154947 XAYRNLFHSHFCBB-QGZVFWFLSA-N 478.998 4.315 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3c(F)cccc3Cl)co2)s1 16047783 PWUHXDGWSFFOOX-UHFFFAOYSA-N 469.903 4.144 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 16309791 XSPXVULMHLLDRL-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB CCOc1c(I)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC 16688100 XNCGRXWQRHPVKD-WQLSENKSSA-N 455.273 4.105 0 40 JIAB Cc1cccc(Cn2c(=O)n(-c3ccc(CC(=O)NCc4cccs4)cc3)c(=O)c3ccccc32)c1 16839960 FVJBOTNYEPJOJT-UHFFFAOYSA-N 495.604 4.430 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1ccccc1F 17243823 VLNZNPFYORFUHJ-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c12 19236484 DHNCYVUPAUZOGB-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB COc1cc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c(OC)cc1Cl 19869112 VNROHAXNPNNTRT-UHFFFAOYSA-N 476.913 4.311 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20106049 NBKGSPPFCJPOIG-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2)cc1 20484155 LMWRHMRXPWFPSM-HSZRJFAPSA-N 487.419 4.429 0 40 JIAB COc1ccc([C@H](NC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c2ccccc2)cc1 21987412 NDJQGOFTIIBUQZ-HSZRJFAPSA-N 466.559 4.395 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 22231169 ZPIDJFPCJDFUAX-UHFFFAOYSA-N 454.548 4.069 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1Cl 22269320 IAYCTPHJRXLICJ-NRFANRHFSA-N 465.015 4.077 0 40 JIAB O=C(c1ccc(F)cc1)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 22377695 DQOUEIMRLGLVBA-UHFFFAOYSA-N 473.547 4.125 0 40 JIAB O=C(c1nc2ccccc2s1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22998587 CITOZVSPHBCDJS-UHFFFAOYSA-N 460.531 4.163 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)cc1 23108738 MNVBTHNUZILTDA-UHFFFAOYSA-N 475.574 4.158 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F)c1ccc(F)cc1 23511085 LNJVDUNOYBBCHP-QPJJXVBHSA-N 497.567 4.237 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCc2ccccc2C1 26109423 MFEFRZZNVQOVOI-GOSISDBHSA-N 467.418 4.120 0 40 JIAB COc1cc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)cc(OC)c1 33068201 MLDRNSPGDFHESY-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 33153756 UASDZXVRXCYWIO-IFMALSPDSA-N 491.613 4.217 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O)N1CCCCC1 33393390 ODVNKEAFXDOHOH-STZFKDTASA-N 481.530 4.223 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33538909 ACHDVQNBTCUXCS-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB CC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)nc1O 35377910 WYTKFRCWJWBTCB-GFCCVEGCSA-N 457.943 4.284 0 40 JIAB O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)Nc1ccc(I)cc1 51364526 MNJJGXZDRLPJQS-QGZVFWFLSA-N 456.283 4.450 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 58865504 YKOOLWIWYIGRTG-FCYPAOMHSA-N 450.563 4.327 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2CC)cc1 64580464 BJELYVUAABJJES-UHFFFAOYSA-N 453.564 4.078 0 40 JIAB O[C@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 84462412 YLQSXCMKFKBZLE-VWLOTQADSA-N 479.624 4.480 0 40 JIAB O=C(C[C@@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1ccc(N2CCCS2(=O)=O)cc1 95473478 IIYNFWSEUVTAHG-IBGZPJMESA-N 457.983 4.494 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 100799084 RTCSXXQUPAKSCE-SMIHKQSGSA-N 456.498 4.223 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101029960 MCLUSCOJDLOQOY-VSKRKVRLSA-N 450.878 4.105 0 40 JIAB C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 101248673 ZFLVFYAYYSHTLA-KFWWJZLASA-N 461.942 4.100 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1OC 102701428 XENMXNXHQDFLNU-ANZJIFDASA-N 470.635 4.461 0 40 JIAB CC[C@@H](C)Oc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 139594903 NEUUZJXIJFUJBJ-FGHSJCFPSA-N 459.365 4.405 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1 222884390 AWYJDUPSIVWTCV-LJQANCHMSA-N 494.563 4.128 0 40 JIAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 222906715 NDIVLOGNKJIBJY-QGZVFWFLSA-N 469.379 4.187 0 40 JIAB CCOC(=O)Nc1ccc(S(=O)(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 223000714 HMERYKOXOLNOJG-UHFFFAOYSA-N 462.959 4.237 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(C)c1)S(C)(=O)=O 223166668 MPYFREYNWGWZCH-SFHVURJKSA-N 476.649 4.322 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 223196773 ZHHPZPDNQNARPG-CVEARBPZSA-N 465.363 4.299 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 223626117 JQPIGHBMNSCJLU-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 223718297 HPHOOXDUKLHVEI-UHFFFAOYSA-N 468.575 4.459 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 224446195 VNTFKHMTCQNUDW-LLVKDONJSA-N 495.812 4.307 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1S(=O)(=O)N1CCCCCC1 224721761 UDJNDWQSUOEKPG-UHFFFAOYSA-N 468.670 4.412 0 40 JIAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)C(C)(C)NC(=O)c2ccccc2)CC1 257252376 JUPDLKGIXKKUAV-UHFFFAOYSA-N 474.561 4.192 0 40 JIAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCCNC(C)=O)cc2)CC1 257312394 UNSUXSGBNBKEQZ-UHFFFAOYSA-N 454.611 4.268 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCCCC1 257337110 YRKXOYOEMAUFGA-RUZDIDTESA-N 492.588 4.217 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)S(C)(=O)=O)cc1 260458062 WUPAPYAWTQBZSU-FDDCHVKYSA-N 462.612 4.152 0 40 JIAB COc1ccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)cc1Cl 408543765 QBPJXOZOFIZSLH-UHFFFAOYSA-N 469.748 4.333 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 408584562 RJZZXPQFSGJKPP-NHCUHLMSSA-N 466.603 4.242 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1ccc(F)cc1 408586184 APMUAJZTJPQGCN-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)Cc1ccc(Cl)c(Cl)c1 408608361 LHHGINQUBWIQHP-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(Cl)c1Cl 408622062 UBEHGZKCFHQDBF-UHFFFAOYSA-N 466.346 4.128 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccccc3)C2)cc1Cl 408626731 WFBNLTBTVNBQDU-FUHWJXTLSA-N 450.988 4.017 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3OCC)C2)cc1Cl 408635972 LUUQMTXTKXSBAN-INIZCTEOSA-N 466.987 4.177 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408641429 LIGAQPQOZUOPNZ-XFIUKIKNSA-N 486.568 4.046 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408666190 OZBAALACCPLXCP-HUVFLSCGSA-N 486.568 4.362 0 40 JIAB O=C(CCN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC1CCCCC1 408672237 ZYUJHJKBTZNDIS-XWYWGPMTSA-N 497.422 4.419 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 408701066 QTKGOGFHGOECKG-UHFFFAOYSA-N 476.042 4.031 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2cc(C)cc(C)c2)cc1OC 408705569 ITJHRXBMAANTDQ-UHFFFAOYSA-N 462.546 4.311 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1C 409377068 GAMMYGOXTDWIIZ-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)c1 585270030 CANHPXUVQDQJAZ-MHZLTWQESA-N 487.040 4.446 0 40 JIAB OC[C@H]1[C@H](O)C[C@@H](NC2CCC(F)(F)CC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382373 PLYTUTDKXKCIIG-XRXFAXGQSA-N 485.497 4.230 0 40 JIAB biogenic,in-vitro C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3cccc(F)c3)CC2)C(=O)N1 643581697 RTJOGATUOXWXGA-NRFANRHFSA-N 481.612 4.295 0 40 JIAB COC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@@H]1c1cc(Br)ccc1OCC(=O)O 654758 GYBSVWNVXCNKFI-LJQANCHMSA-N 484.302 4.229 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C 1373167 FDYXAPVASXIJIP-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O 1391163 IFCUQTPPRUBCNR-UHFFFAOYSA-N 452.335 4.489 0 40 JIAB COc1ccccc1-c1nc2s/c(=C\c3ccc(-c4cccc(Br)c4)o3)c(=O)n2n1 2394648 XWMALEWGSUFTFJ-UNOMPAQXSA-N 480.343 4.397 0 40 JIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)/C=C/c1ccc(OC)c(OC)c1 2409346 ZUMFDECYSXWJGV-WEVVVXLNSA-N 459.296 4.386 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(CC)ccc32)cc1 2690972 FEVZKOLNSICSCH-UHFFFAOYSA-N 490.581 4.434 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CSc1nnc(N)s1 3353263 SQUDESQWKAFXBC-UHFFFAOYSA-N 463.972 4.074 0 40 JIAB O=C(OCc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3426954 KQCAKXJHDWUJCZ-UHFFFAOYSA-N 484.521 4.459 0 40 JIAB Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cc(=O)n2cc(Br)ccc2n1 3503792 ZQKQGBMXXNLUNV-UHFFFAOYSA-N 492.786 4.110 0 40 JIAB C[C@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2 3513493 KNRHNUKNOARNMB-HNNXBMFYSA-N 465.889 4.161 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccccc54)c(=O)n3n2)cc1 3649545 YHXVCTWYGHXQDY-DQRAZIAOSA-N 474.586 4.062 0 40 JIAB CCCCn1c(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)nnc1[C@H](CC)N(C)C 8729072 RAIFDIFYYBSPSM-INIZCTEOSA-N 490.630 4.459 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccoc1C 8778025 XDYLZBLLXHVXAQ-UHFFFAOYSA-N 453.568 4.270 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc2C)c1 9116239 YEDXKDQELXNOJY-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1 9130276 JQNOVSOPCVDGGM-UHFFFAOYSA-N 495.557 4.077 0 40 JIAB COCCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C(C(=O)Nc2ccccc2OC)=C1C 9218985 BMOLAURWRSKHAZ-HXUWFJFHSA-N 463.456 4.339 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9237304 ZOWYVURFHNABOI-IRXDYDNUSA-N 462.348 4.194 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1c3c(nc4ccccc14)CCCCC3)OCO2 9283769 MLPNHKLIXKTFJG-UHFFFAOYSA-N 460.486 4.231 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9477451 TTXVBXCPOJSBEL-UHFFFAOYSA-N 472.582 4.227 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9496186 ANUYSNLERIXCQB-UHFFFAOYSA-N 479.986 4.058 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 9579459 KJWIZSIHXQDGPH-UHFFFAOYSA-N 455.898 4.213 0 40 JIAB O=C(/C=C/C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2)OCC(=O)C12CC3CC(CC(C3)C1)C2 9592392 YDOVPERVLRFITA-OWOJBTEDSA-N 468.590 4.200 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9672506 GMOISZZWCJEHFU-XMMPIXPASA-N 486.494 4.028 0 40 JIAB Cc1nn(CC(=O)Nc2cccc3ccccc23)c(C)c1S(=O)(=O)N1CCc2ccccc21 9782297 GFOAAKKTYWCCKH-UHFFFAOYSA-N 460.559 4.043 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(Cl)cc3c2=O)cc1 9856781 JWJLCJIIECLASX-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 9933674 AFSMTDQBUHTBCI-UHFFFAOYSA-N 464.349 4.091 0 40 JIAB COc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3ccccc3OC)c2=O)cc1 9959799 CBTUQLBTENWPCD-UHFFFAOYSA-N 487.537 4.023 0 40 JIAB CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2-c2nc3ccccc3s2)c1 9961690 ARACEOQKRRODHF-UHFFFAOYSA-N 454.529 4.364 0 40 JIAB Cc1nc(N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c2c(-c3ccccc3)csc2n1 10022558 VBCMKTYHMABKSI-LJQANCHMSA-N 481.647 4.476 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 10447310 MKCYZVSIJVXQHO-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 10985347 LHYYEEHDABTYBR-UHFFFAOYSA-N 476.599 4.318 0 40 JIAB CCCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@H]2CCCO2)cc1 11232232 XQCOWBZAQNLFNG-HXUWFJFHSA-N 495.601 4.045 0 40 JIAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCO[C@@H](C)C4)n(C4CCCC4)c(=O)c23)C1 11394100 DVZDZRQPZNJJSY-GJZGRUSLSA-N 461.653 4.037 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 12487845 AAOYARGVLGUJJT-DEOSSOPVSA-N 491.569 4.059 0 40 JIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCCCC1 12558570 GSCYJIGGAGTSPK-CYFREDJKSA-N 465.594 4.495 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1cccc(I)c1)c1ccc(Cl)cc1 12629127 STHCBGKBTBLQCJ-MRXNPFEDSA-N 451.695 4.198 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1 12636900 LEOSSBVDDHXXCY-VWLOTQADSA-N 480.586 4.156 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12784582 NDSREFWMIJZIRU-CQSZACIVSA-N 472.554 4.314 0 40 JIAB CN(C)C(=O)[C@H]1CCCN1Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=S 12792245 LJCJCMHAWOTBFJ-HXUWFJFHSA-N 456.015 4.293 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 12819529 RPUAMWVRDDTYOQ-QHCPKHFHSA-N 481.556 4.470 0 40 JIAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12884774 MXHXWZGASYJRBH-UHFFFAOYSA-N 455.407 4.143 0 40 JIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(I)cc1 12922281 NNLSLSVPUYPVHB-SFHVURJKSA-N 478.330 4.228 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3c(S)nnc3-c3cccc(C)c3)n2)cc1OC 12924834 AFWNCCBKWZYFDT-UHFFFAOYSA-N 467.576 4.322 0 40 JIAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc2c1 12995334 RRVCTLGUWXRKAF-UHFFFAOYSA-N 477.508 4.017 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1 13096226 AFEMPKGEZXBKHV-UHFFFAOYSA-N 481.014 4.194 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(Cl)cc2)ccc1C 13134239 XWFNKHLFYYSVFU-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(-c2ccccc2)cc1 13137207 CWUSRSASPRDNAM-UHFFFAOYSA-N 456.329 4.145 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3ccccc32)C1 13562551 XLOWXDHDZLQELW-OALUTQOASA-N 479.650 4.338 0 40 JIAB COc1cc2c(=O)n(-c3ccc(Cl)cc3)c(=O)n(CC(=O)c3ccc(Cl)cc3)c2cc1OC 13634647 ZZYFAFPLCGFLPV-UHFFFAOYSA-N 485.323 4.359 0 40 JIAB O=C(NCCSc1ccccc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13678279 RAAOFHBQJCFLKO-JOCHJYFZSA-N 489.018 4.205 0 40 JIAB Cc1ccc2[nH]cc(CCNC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)c2c1 13944799 KNGAZUXYVVJKMZ-LJQANCHMSA-N 462.981 4.361 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cc2ccccc2o1 13957046 ANJZIJGDRSRTOO-UHFFFAOYSA-N 463.563 4.279 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 15829038 LFORYICAGGQEGC-NNALFKCQSA-N 496.585 4.152 0 40 JIAB CCN(CC)CCCN1CC(=O)N2[C@@H](CCc3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16042851 VDWVPSZRUUJSJC-IZZNHLLZSA-N 472.633 4.169 0 40 JIAB biogenic COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1c(C)cc(C)cc1C 20007314 FHAJTYPCUMFRHQ-JOCHJYFZSA-N 466.603 4.457 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccc(C)cc2)cc1 20048831 AVGWABHHVXNIDN-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20111182 AOWDPPVVRCROQA-VWLOTQADSA-N 482.602 4.475 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 20418762 OIOWZLWKZJPTMA-ZMIGGIFCSA-N 483.568 4.321 0 40 JIAB CCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(Cl)cc1 20672711 LIURXNOYNNTQFQ-UHFFFAOYSA-N 474.996 4.274 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cc(Cl)ccc3F)c12 21542171 YEAOZRZIKOLUJM-AWEZNQCLSA-N 462.934 4.022 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 22233155 DZDYKMGZTNYZSW-UHFFFAOYSA-N 488.949 4.052 0 40 JIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3cnc4ccccc4n3)cc2Cl)c1 22974939 RUSXPKCISUIEIS-UHFFFAOYSA-N 480.933 4.191 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1cccs1 23983584 GVPHKHUDCLQQQJ-OAQYLSRUSA-N 490.654 4.043 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)c1ccccc1 24835900 OLYCQQBXUAKGRR-GOSISDBHSA-N 481.574 4.112 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1 25605955 GCKQZCGQDKDFJA-OAQYLSRUSA-N 467.568 4.127 0 40 JIAB CCSc1ncc(Br)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 27743760 LNMUPRYKOXDWCK-UHFFFAOYSA-N 499.456 4.168 0 40 JIAB O=C(c1ccc(Cl)cc1N1CCCC1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 29634248 DXZQQUWTDLANDL-UHFFFAOYSA-N 451.876 4.448 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 30861137 SUWHOYIDCJHDQB-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 32678755 FCTZOKMACCURIP-OFNKIYASSA-N 482.024 4.297 0 40 JIAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)CN1C(=O)N[C@@](CC)(c2ccc(C)cc2)C1=O 32724122 MZYFQHURYRBZPJ-VWLOTQADSA-N 485.606 4.228 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CN3CCC(C(=O)N4CCCC4)CC3)n(-c3ccccc3)n2)cc1 32858088 LOAZBZGXPRSTDI-UHFFFAOYSA-N 471.605 4.121 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nn2c1=O 32950360 NTYHULZEJXBTTQ-UHFFFAOYSA-N 481.603 4.153 0 40 JIAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cccc(OC)c3)nnc12 32986138 ZCEQQWGXHMVSGH-UHFFFAOYSA-N 491.617 4.428 0 40 JIAB CC[C@H](C)Oc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 33528483 SXKATGUWDWILHI-KPENOIPVSA-N 477.311 4.099 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 35151826 WJZPQCQLFYPMEA-KRWDZBQOSA-N 488.993 4.083 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 36412982 BOGKYFHLNHVGDF-UONOGXRCSA-N 496.917 4.382 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccc(F)c(Cl)c2)c1 40284688 ITJPDKYYYYXEAL-FQEVSTJZSA-N 458.877 4.177 0 40 JIAB CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2cccc3ccccc23)s1 41085483 MRUNBCKHNHCOLL-UHFFFAOYSA-N 452.561 4.467 0 40 JIAB CCOc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1 41086267 PKJYEDQNYLOPIQ-UHFFFAOYSA-N 468.564 4.189 0 40 JIAB Cc1ccc(-n2nc(C(=O)Nc3nc(-c4ccc(NS(C)(=O)=O)cc4)cs3)c3c2CCC3)cc1 43755369 MBOMMRMLOMMRJX-UHFFFAOYSA-N 493.614 4.417 0 40 JIAB CCc1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CCN(Cc3ccccc3)CC2)cc1 57222847 FBEJIVMHRHIBOJ-UHFFFAOYSA-N 487.600 4.375 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1C 57427890 ALHDJGNUBARESU-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc3c(c1)OCO3)O2 64985567 FFSPOMPWJCYMDL-XMMPIXPASA-N 494.569 4.308 0 40 JIAB CC(=O)N(c1nc2ccccc2n(CC(=O)Nc2cccc(Br)c2)c1=O)C1CCCCC1 64987650 FKOZEKYWFYPHCS-UHFFFAOYSA-N 497.393 4.483 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(F)cc3Cl)n2)cc1OC 67208061 JCYKXTUEPMJHGI-UHFFFAOYSA-N 470.888 4.331 0 40 JIAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1cccc(C(F)(F)F)c1 67208323 MDQGFSUOZPILHQ-UHFFFAOYSA-N 463.419 4.369 0 40 JIAB C[C@H](CCC(=O)Nc1cccnc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 70666172 HSMGNWTYAUFARC-OLVWRROUSA-N 484.681 4.398 0 40 JIAB biogenic CCc1cccc(CC)c1N(COC)C(=O)Cn1c([C@@H]2CCCN2C(C)=O)nc2ccccc21 95464584 YRAROUKZTOUALS-DEOSSOPVSA-N 462.594 4.482 0 40 JIAB Cn1c(CCc2ccccc2)nc2cc(NC(=O)CC[C@@H]3NC(=O)c4ccccc4N=C3O)ccc21 95479384 WAJGTRHRTKEYFF-QFIPXVFZSA-N 481.556 4.477 0 40 JIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nnc(C(C)(C)C)s1)C(=O)OC2 95928384 GWUWCZXJUMFZRV-KPKJPENVSA-N 459.568 4.436 0 40 JIAB biogenic COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1oc(CSc2ccc(C)cc2)cc(=O)c1O 96115484 ISGNLDDLOIZWFC-LJQANCHMSA-N 454.500 4.339 0 40 JIAB biogenic O=C(c1ccnn1-c1ccc2ccc(-c3ccc(F)cc3)cn12)N1CCN(c2ccncc2)CC1 96155286 OOANNVQEJLCADA-UHFFFAOYSA-N 466.520 4.289 0 40 JIAB CCS(=O)(=O)[C@](Cl)(I)[C@H](O)c1ccc(-c2ccccc2)cc1 96520091 PYWFGMSYUBXSBN-HZPDHXFCSA-N 450.725 4.149 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 101164843 MJVLPDISNVYDLZ-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB O=c1c(-c2ccccc2)coc2cc(OCCN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc12 101266748 MYYFTXDEUWGRON-FPOVZHCZSA-N 454.526 4.120 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 108253078 BLULKHWFQSDXSS-GOSISDBHSA-N 481.622 4.454 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC 113937032 DADURDDTBQQZOG-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1 223277761 PCSZFUHLARHTDV-IZLXSDGUSA-N 486.612 4.173 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 223517242 IVLFRMHFTBJNLJ-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB Cc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 223518105 MBMOEQCTSIRYQQ-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 224067725 VDZWDRIXASBQSG-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB COc1ccccc1OC[C@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 224193144 GKDJNFMKTVJPDH-IGCAKMCNSA-N 450.560 4.420 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)s2)c1 224218281 HQMZFWCRJSVAAQ-HNNXBMFYSA-N 458.609 4.436 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2)cc1C(=O)N1CCCCCC1 224327284 UFHIFCPKMJKJHZ-UHFFFAOYSA-N 462.637 4.090 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 224412033 INUODVUNHDLEHD-UHFFFAOYSA-N 471.623 4.242 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1cccc(OC)c1 224593779 DJYKWYTUPSUMCY-UHFFFAOYSA-N 493.512 4.498 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 224739798 HSAKTJVSWLIJSX-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cc(C)ccc1C)S(C)(=O)=O 225171283 JAUXPSZVYKXAHK-SFHVURJKSA-N 475.636 4.444 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 225350029 IACKZDQMUDVEJR-RBUKOAKNSA-N 458.624 4.269 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 225798722 NFUJGVNKLBOWRQ-MRXNPFEDSA-N 453.004 4.335 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccc2ccccc12 226007544 QIDXRIZNRLJMMX-UHFFFAOYSA-N 462.546 4.486 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@@H]12 239328918 JVFCVUDVYQULRM-PDKYLHCFSA-N 478.570 4.253 0 40 JIAB O=C(c1ccccc1Cn1ccnc1)N1CCC2(CC1)C[C@H](Oc1ccc(Cl)cc1)CO2 257222101 DRXMDYWUHWAKLP-QFIPXVFZSA-N 451.954 4.428 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)n1 257312315 UNIPUFQRZYWLBL-JOCHJYFZSA-N 477.588 4.311 0 40 JIAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(OC)cc1)S(C)(=O)=O 260764782 MKXBGAJFPKTMOR-FCHUYYIVSA-N 474.623 4.439 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)Nc1ccccc1 408550882 FZYZCTMNFGESMZ-UHFFFAOYSA-N 461.337 4.267 0 40 JIAB CC(C)CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408608166 OQCBJMHCGVYBJL-UHFFFAOYSA-N 461.349 4.433 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 408608600 OEAAHVZFVJINMS-UHFFFAOYSA-N 495.601 4.011 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)c(C)c1 408653921 FQEZKUHEMCHAEY-VASINYHSSA-N 474.557 4.188 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)cc1 408971977 MSMZOLABPBDLSJ-UHFFFAOYSA-N 497.639 4.481 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Cl)c1OC(C)C 409099021 PMPRXVXALCDQQL-YBFXNURJSA-N 471.941 4.366 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 409115905 LPMJLUSFOQTEFK-UHFFFAOYSA-N 457.939 4.132 0 40 JIAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409351800 AYYNHCGPQSBEMS-XKZIYDEJSA-N 450.560 4.343 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409352399 VPQNTAVJJBPJSQ-UHFFFAOYSA-N 488.411 4.281 0 40 JIAB CN(C)c1cccc(C(=O)N2CCC3(CCCCc4ccccc4OCCOC3=O)CC2)c1 643573887 PEPWESGZESYNQX-UHFFFAOYSA-N 450.579 4.324 0 40 JIAB CNS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)cc1 1584887971 WDSANUJBVAHHBK-CQSZACIVSA-N 453.495 4.033 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 652268 PPNRKRLAPUWBHB-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)cc2c1 1075049 NBPRRNJXAUJVFU-UHFFFAOYSA-N 455.308 4.326 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccccc1)c1cccc2nsnc12 1269152 LHJSKZDVDUUYLU-UHFFFAOYSA-N 462.560 4.090 0 40 JIAB O=C(Nc1cccc(Cl)c1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 1335861 MCGBLKFOFUYATE-IBGZPJMESA-N 469.925 4.166 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl 1342325 FUUYRKDOAQNZMH-GOSISDBHSA-N 482.968 4.429 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1374905 NZPRNVARNBWWGR-JOCHJYFZSA-N 490.608 4.440 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380610 LVUZVNMSYFJPMS-UHFFFAOYSA-N 467.879 4.388 0 40 JIAB O=C(Nc1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)c1cccs1 2195928 RNPJNDQMPBHMRD-UHFFFAOYSA-O 488.574 4.021 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 2308676 FHWYVIJGQZWILE-LPTDTENNSA-N 490.581 4.367 0 40 JIAB COCCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 2641054 OLENFTRKJJKLBG-UHFFFAOYSA-N 492.066 4.088 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1 2664273 PTLCYBGIWMKTAV-HSZRJFAPSA-N 464.587 4.323 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1 4022978 GPYJSDWMNPHNNT-MBSDFSHPSA-N 496.626 4.224 0 40 JIAB O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)Nc1cc(F)ccc1F 8601162 DQMVSAVUQHLZQE-UHFFFAOYSA-N 455.408 4.405 0 40 JIAB Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C 8719980 ZZTAKERNFUSICZ-UHFFFAOYSA-N 499.643 4.477 0 40 JIAB CCOCCCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O 8734987 HZSAAMNUEQWHOS-UHFFFAOYSA-N 474.604 4.248 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NC3CCCCCC3)cs2)cc1 8850455 KAUHKEIBTSDDAY-UHFFFAOYSA-N 460.625 4.214 0 40 JIAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 8941780 VIDCJRDUQOLFDC-REWPJTCUSA-N 498.402 4.183 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)c3ccccc3Cl)CC2)cc1OC 9056243 BKVKMWWSZIAPGQ-HNNXBMFYSA-N 467.971 4.062 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132491 SLJZSRBIQTVMNC-MAUKXSAKSA-N 463.559 4.291 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3=O)c2)cc1 9220121 OQGRHRBFMNUDIO-UHFFFAOYSA-N 479.558 4.265 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2c1CCC2 9367956 CZJJCUQEBXYEGZ-HOTGVXAUSA-N 490.647 4.332 0 40 JIAB CCN(CC)c1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1OC 9373625 MGVNXWRZSSTMQI-UHFFFAOYSA-N 495.648 4.205 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)c1 9382506 KIIHVYCTHTWDCF-UHFFFAOYSA-N 460.519 4.451 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)C[C@H](c3ccco3)Sc3ccccc32)cc1OC 9414615 WKQOHBCZMRGDHE-HSZRJFAPSA-N 466.559 4.226 0 40 JIAB CC(=O)N/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)C(=O)Nc1ccc(C)cc1 9462352 ZNVNAEWSLSQAHJ-LFVJCYFKSA-N 464.543 4.187 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)NCC4CCCCC4)nnc23)cc1 9508062 GYPDAUFANJYJPA-UHFFFAOYSA-N 475.618 4.190 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(OCc2ccccc2)cc1 9592806 LTZXYMJSPZAOIR-UHFFFAOYSA-N 456.589 4.293 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9741825 PNVGREWQGQBHKF-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Oc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)no1 9788876 VYVFAHUBLKHQGE-KRWDZBQOSA-N 465.531 4.367 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCCO2 9880593 JRMKLPDMEYSKBS-UHFFFAOYSA-N 497.596 4.284 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)c1 9934311 HCQBPRDUQRDQOK-QFIPXVFZSA-N 475.501 4.131 0 40 JIAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3cccnc3)n2)cc1 9948662 CGDURTNUIAMFLV-UHFFFAOYSA-N 472.549 4.383 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300885 DGIGPDOHVSRCSM-UHFFFAOYSA-N 482.602 4.086 0 40 JIAB CCC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@H]1C 10383845 TUWXCOBNXWOGNB-QFQXNSOFSA-N 490.648 4.110 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)CC1 10446239 FWGDKZCBWZWLIO-UHFFFAOYSA-N 498.421 4.179 0 40 JIAB Cc1sc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)nc1-c1ccc(OC(F)F)cc1 10899132 UWJHQEJKGGPCCF-UHFFFAOYSA-N 453.492 4.344 0 40 JIAB CCCn1c(O)nnc1SCC(=O)Nc1scc(-c2ccccc2Cl)c1C(=O)OC 11650803 CLLOFGRFHMFHKV-UHFFFAOYSA-N 466.972 4.293 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NC2CCCC2)cc1 12252544 SSDNSTUYYMCWKM-UHFFFAOYSA-N 455.605 4.369 0 40 JIAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCO)cc1)N1CCCCC1 12375833 XQAFHIXQIBFZIO-VHXPQNKSSA-N 457.621 4.006 0 40 JIAB COC(=O)c1sc(NS(=O)(=O)c2cc(Cl)cc(Br)c2OC)cc1C 12536301 IUZABTKJZQXAQX-UHFFFAOYSA-N 454.751 4.068 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CN[C@@H](c3ccc(F)cc3)c3cccs3)cc2)CC1 12556309 PDTFFPAWOSRMIL-VWLOTQADSA-N 452.599 4.347 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC 12628937 NSORTSDKYXPARM-OCEWKHMESA-N 496.588 4.042 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1 12756777 PRZQNNSGQNZVJB-XZOQPEGZSA-N 490.629 4.476 0 40 JIAB CSc1nc(C)c(CCC(=O)Nc2ccnn2Cc2ccc(Br)cc2)c(C)n1 12759036 SXCPYACYIOKYFK-UHFFFAOYSA-N 460.401 4.394 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)c1 12761139 NZSMZCNYPJMVRS-AREMUKBSSA-N 473.573 4.280 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)cc1 12796194 OWCBXTNXESEOAP-UHFFFAOYSA-N 457.571 4.109 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1)S(=O)(=O)c1cccs1 12808272 QALCODMHOVYAPY-UHFFFAOYSA-N 462.405 4.438 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 12982370 FSWKRNHTAKKXBM-UHFFFAOYSA-N 472.950 4.184 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13023499 JLGUGMWWCDRSKJ-XMMPIXPASA-N 474.540 4.045 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1cccc(C(F)(F)F)c1 13137720 FDURXUVXOMFVEE-MDZDMXLPSA-N 454.832 4.012 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCCC2)cc1 13149963 OSKMMBRMFFAXTH-HHHXNRCGSA-N 496.611 4.410 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495470 UQILWCNJKAYUAU-ZCYQVOJMSA-N 490.583 4.143 0 40 JIAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1 13501429 AYDOCXBOPZKIEV-VWLOTQADSA-N 480.515 4.378 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506786 MASOUILUOTWPOF-SANMLTNESA-N 473.573 4.405 0 40 JIAB O=C(CSc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1)c1ccc2c(c1)OCCO2 13566982 ARKIIESVRNQKKR-UHFFFAOYSA-N 473.510 4.363 0 40 JIAB COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c1OC 13567491 DBYVQNLEBNRSKU-INIZCTEOSA-N 471.966 4.217 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 13676669 IVWLLSAGBJOONG-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)S(C)(=O)=O)c1 13680739 VFDKTSAANYLKBM-UHFFFAOYSA-N 481.593 4.063 0 40 JIAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)ccc1Br 13683662 QNJMTFDSOURYJI-UHFFFAOYSA-N 454.324 4.100 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(C)cc1)S(C)(=O)=O 13713248 XKAWOKSJUSGXMT-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccc(F)cc2)n1C 14085573 XPGDTZSEKJDQMJ-UHFFFAOYSA-N 472.571 4.264 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cnc4c(c3)c(C)nn4C)[C@@H]2c2ccccc2OC)cc1 14251342 JJBVJYOLJYRSHI-NVQXNPDNSA-N 499.571 4.417 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)c1 14400124 BZMMSZLEVYTWLO-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(Br)cc3F)n2)cc1OC 15581842 ZIPOEAGGJOCSLK-UHFFFAOYSA-N 450.264 4.227 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccccc1C(F)(F)F 16047836 WJTLBISNLUCMFU-UHFFFAOYSA-N 497.476 4.370 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccccc3)cc2)cc1 16309335 HXNZUPYEEXBAKG-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB CCCCC1CCC(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)CC1 16751874 QDCQRZQYZXFMKF-DQVLVPHSSA-N 481.655 4.225 0 40 JIAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4cccc(OC)c4OC)no3)n2)cc1 16954636 LNYNDJWSZCWUFR-UHFFFAOYSA-N 452.492 4.217 0 40 JIAB Cc1ccc(-c2ccsc2C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 17346383 IJNPSVYUTOAEDC-UHFFFAOYSA-N 460.552 4.136 0 40 JIAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19867949 ZPWITJWGAZDTLE-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2)n1 20458558 OKQCNTFWJYEAFV-QGZVFWFLSA-N 462.531 4.145 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccc(C)cc3C)cc(=O)n21 21797333 YTPCOPIFPCVCNN-UHFFFAOYSA-N 477.590 4.228 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1C 22247568 KZNJHEFDHFINDM-IZZNHLLZSA-N 492.641 4.477 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2)cc1OC 22535131 OIPSDYUQAJGJGH-UHFFFAOYSA-N 498.601 4.003 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)c(Cl)c1 22537469 IOBCHHOFDFFYAR-KRWDZBQOSA-N 453.004 4.210 0 40 JIAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 23546951 YEUAAPCLMDFNLA-WZLNFYFKSA-N 454.514 4.498 0 40 JIAB O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 24730801 NVBALWCECRRRRN-DEOSSOPVSA-N 451.530 4.153 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cccc2ncccc12 26357975 IFZJYEKGSVLIMO-HNNXBMFYSA-N 455.356 4.203 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 27570159 CDCMPEXTCKSWRO-UHFFFAOYSA-N 494.988 4.483 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCCC3)sc21 32615338 BSCJQDGGHLXDON-UHFFFAOYSA-N 459.575 4.376 0 40 JIAB COc1ccc2c(C)c(CCC(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)c(=O)oc2c1 32843410 QGZCIBSTHBZZAX-VWLOTQADSA-N 451.519 4.327 0 40 JIAB OCc1cc(I)c(OCc2cccc(F)c2)c(I)c1 34772889 KOOYNIWVHFXNAI-UHFFFAOYSA-N 484.046 4.106 0 40 JIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 36234788 MSSSMWTWFHMGOX-FQEVSTJZSA-N 465.731 4.231 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 36755326 KEMPQGDIJDOCST-AUYSQXBVSA-N 479.665 4.156 0 40 JIAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(F)c(Cl)c1 38173589 ZFWVVGFUXMNGSE-UHFFFAOYSA-N 457.712 4.463 0 40 JIAB CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cc(F)ccc1OC 39986338 SNMLWVNJUMTZRA-UHFFFAOYSA-N 472.538 4.063 0 40 JIAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4Cl)ccc32)c1-c1ccccc1 40390820 RBKDBBZZTFOGMG-UHFFFAOYSA-N 479.327 4.359 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1 44875475 AYBIIOQCYNPJSP-UHFFFAOYSA-N 478.058 4.189 0 40 JIAB O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 57291974 MTEXSRQWYNTUDG-AWEZNQCLSA-N 471.587 4.349 0 40 JIAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641538 BFWZVLWASWKPGJ-VWLOTQADSA-N 474.609 4.240 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 67689476 NWUDROFFQZHZKR-UHFFFAOYSA-N 484.339 4.166 0 40 JIAB COc1ccc(C2=NC(C)(C)N(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2=O)cc1 71327811 YVYLGIFQYUXYQW-UHFFFAOYSA-N 453.848 4.374 0 40 JIAB O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96114734 KSNZKCACYYQECH-GOSISDBHSA-N 477.472 4.478 0 40 JIAB biogenic CSc1ccc(-c2noc(Cn3nc(-c4ccccc4Br)ccc3=O)n2)cc1 96322878 CMMQDDXSPGTXMG-UHFFFAOYSA-N 455.337 4.493 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)cc(OC)c3OC)C2=O)o1 107677945 VZJOLEVBIKKGCS-VIZOYTHASA-N 482.308 4.082 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)o1 108165929 PHGVOMJQLNQKQI-FYJGNVAPSA-N 492.509 4.320 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 222695218 ONGHHICHFFLVGE-UHFFFAOYSA-N 496.585 4.227 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc2ccccc12 222856911 IPUJBEOZFBOMKK-UHFFFAOYSA-N 452.576 4.343 0 40 JIAB COc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCC2)cc1OC 223806198 VTNJEBJHMNYFAF-FQEVSTJZSA-N 452.595 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC2(c3ccccc3)CCOCC2)cc1 224060605 RJCHHJZCZLQAKO-UHFFFAOYSA-N 464.587 4.274 0 40 JIAB Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@H](C)C(=O)NCC(C)C 224126575 CVXPYRSWILKGFA-HXUWFJFHSA-N 457.574 4.298 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 224589562 GWXOXMHMDPVIHM-QHCPKHFHSA-N 452.595 4.278 0 40 JIAB CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224861850 LESZMVUQFMTUEA-LLVKDONJSA-N 469.441 4.140 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)c(F)c1 224890774 MJIMFYOCNIIAQC-UHFFFAOYSA-N 459.518 4.136 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)S(C)(=O)=O)c1 225063980 HTYRKDXRKYFWPW-UHFFFAOYSA-N 495.626 4.435 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225139971 JHUOPLWCTPMVAV-UHFFFAOYSA-N 468.000 4.010 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 225513045 PLTQVKHRLTVPJK-CJAUYULYSA-N 480.586 4.091 0 40 JIAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)cc(C)c1Br 225692790 JNAQCSAACHJBHV-LJQANCHMSA-N 475.427 4.429 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cn5c6c(cccc6c4=O)CCC5)cc32)cc1 225859956 QJERLICIDCHSFW-UHFFFAOYSA-N 479.536 4.412 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245237296 YSRSVZLQFZSWCP-CJAFCWQJSA-N 474.607 4.423 0 40 JIAB Cc1cc(O)cc(=O)n1CCCC(=O)N1CCC2(CC1)CO[C@@H]1c3ccccc3OC(C)(C)[C@H]1C2 257278280 OBONKLWRJUPBBD-BKMJKUGQSA-N 480.605 4.200 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 260763829 HDTDWDAHGMASIT-HOYKHHGWSA-N 450.560 4.083 0 40 JIAB CC(C)OCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408578713 LQUBUSFIGREHFH-UHFFFAOYSA-N 491.375 4.202 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408642490 MYOBXGXGPTZYBY-JOCHJYFZSA-N 470.525 4.280 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 408671061 YHZFOSQPPPGYND-NRFANRHFSA-N 496.441 4.095 0 40 JIAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409027607 NFAFWUITLTWTNK-UHFFFAOYSA-N 466.603 4.175 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409059419 NBSXUFANZZXIIR-QEBPDZNZSA-O 499.374 4.027 0 40 JIAB CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCc1c(F)cccc1Cl 409195324 HOPJUIODMADQNX-UHFFFAOYSA-N 450.963 4.330 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c(OC)c1 409227275 YUGPDZFCKUCBSJ-REZTVBANSA-N 450.875 4.171 0 40 JIAB CCCN1C(=O)/C(=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409227326 XPBOVPFFKMCSCN-VHEBQXMUSA-N 473.913 4.281 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C[C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)cc2)c(OC)c1 524730475 KPICPGDWHSSFMZ-QFIPXVFZSA-N 490.556 4.465 0 40 JIAB biogenic O=C1Nc2cc(Cl)ccc2[C@@H]1C1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 589589198 MWQWRIPMCQQGNC-DEOSSOPVSA-N 490.991 4.364 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 923454 FGQVGDFBAMBOCD-UHFFFAOYSA-N 454.573 4.298 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cccc(C)c32)cc1 1293992 QUGPTBNKAHGYCT-UHFFFAOYSA-N 457.324 4.196 0 40 JIAB COc1cc(OC)cc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5cnccn5)CC4)n3n2)c1 1341441 JXFFKFOLDGSABU-UHFFFAOYSA-N 493.571 4.197 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)nnc1-c1cccnc1 1342458 DTPIDIWLHGROEV-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)cc1OC 2097955 ZSVWIIKYVPGYAZ-HFZDXXHNSA-N 487.581 4.132 0 40 JIAB biogenic O=C1[C@@H]2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Oc2ccccc2)CC1 2183391 HMXULAHXYGAILL-DEOSSOPVSA-N 462.594 4.198 0 40 JIAB COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC 2268287 DUVLSENMYJHNBC-UHFFFAOYSA-N 488.569 4.373 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 2713026 UXPWKBDRLLVXPG-PBMMVTTKSA-N 465.578 4.182 0 40 JIAB CN(C)c1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1 2737270 LXZNFEVPSMJQIA-UHFFFAOYSA-N 483.313 4.343 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1 2967886 JQTMDOCMOBBORJ-FQEVSTJZSA-N 462.506 4.017 0 40 JIAB aggregator COc1ccc(N(CCC(=O)Nc2nccs2)S(=O)(=O)c2cccc(Cl)c2)cc1 3352718 WMNAABYGWRHRSS-UHFFFAOYSA-N 451.957 4.029 0 40 JIAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1 3377219 VKDULAZBPFCPEJ-UHFFFAOYSA-N 466.559 4.341 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1N1CCCC1)c1ccc(Br)cc1Cl 3400777 BZGIVVUIWBOPJO-UHFFFAOYSA-N 467.776 4.447 0 40 JIAB Cc1cc2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2c2ccccc12 3444902 CPNQRRJPLJLZOW-UHFFFAOYSA-N 453.955 4.034 0 40 JIAB COc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1OC 3637149 NFWLVAORNFNOLN-NDENLUEZSA-N 465.918 4.296 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)c(OC)c2)nc1C 3643267 CCIGEDSGWFPPHT-LJQANCHMSA-N 492.509 4.112 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1NC(=O)C(C)C 5944611 PQWDJQZMRSPJHZ-UHFFFAOYSA-N 450.358 4.179 0 40 JIAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)coc2c1 8606742 UVTBOAISRMSSJN-UHFFFAOYSA-N 450.520 4.130 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)NCC2CCCCC2)nc2sc3c(c2c1=O)CCCC3 8639861 CCECHURPKKYRBJ-HNNXBMFYSA-N 463.669 4.160 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc(=O)c2cc1C 8868802 AYDHZUVNOWZQCA-OAHLLOKOSA-N 454.548 4.083 0 40 JIAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 8877717 ADGIMVUEJJJXGL-MOPGFXCFSA-N 498.579 4.385 0 40 JIAB biogenic Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1C 9012140 YFTCRPSAJOIARW-UHFFFAOYSA-N 465.557 4.257 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)CC2)c(C)c1 9126068 AVDIGGHGIGFIJM-UHFFFAOYSA-N 488.997 4.355 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCC(C)C)cc1Cl 9238730 ZXIBYSAJXPJXOC-RBUKOAKNSA-N 457.987 4.138 0 40 JIAB CCN(CC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 9238744 QTVHIFGFOAJBHY-OALUTQOASA-N 457.987 4.235 0 40 JIAB Cc1ccc(C)c(N2N=C(C(=O)OCc3nnc(-c4ccccc4Br)o3)CCC2=O)c1 9284485 QRXFWFIDBJBVPD-UHFFFAOYSA-N 483.322 4.342 0 40 JIAB Cc1cc(C)cc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)c1 9425739 HSBTUYWEKNMOBN-LJQANCHMSA-N 471.273 4.332 0 40 JIAB O=S(=O)(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1ccccc1C(F)(F)F 9467942 XTGJVMOEWLWIDA-UHFFFAOYSA-N 469.510 4.466 0 40 JIAB CCn1nnnc1SCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCCCC1 9515576 ANZQSYBIYABWRY-UHFFFAOYSA-N 470.624 4.087 0 40 JIAB CC(C)c1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)o1 9515800 VAIPSCSICSULMN-CYBMUJFWSA-N 473.020 4.140 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9640056 YBDIMHFAZBGZPP-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9973835 NFFXWARIAWUPCA-KRWDZBQOSA-N 465.413 4.359 0 40 JIAB Cc1cccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1C 9974250 IKIJOQDZRZGGKS-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 10055192 YOOSLXMWECXPQV-UHFFFAOYSA-N 466.588 4.066 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 10110951 JSJRVDWYVVOZSS-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 10275884 PWVRAGVOKHAFJG-INIZCTEOSA-N 475.998 4.282 0 40 JIAB O=c1[nH]ncc(NN=Cc2ccccc2OCc2ccc(Br)cc2)c1Br 11990317 RRWVOLNCFUCEOS-UHFFFAOYSA-N 478.144 4.320 0 40 JIAB COCCCn1c(SCC(=O)N2c3ccc(F)cc3CC[C@H]2C)nc2ccccc2c1=O 12474996 XOJUKMBZBOCRQO-MRXNPFEDSA-N 455.555 4.032 0 40 JIAB CCOC(=O)c1[nH]c(COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c(C(=O)OCC)c1C 12532700 KRZMRXBDHCUEEW-CSKARUKUSA-N 481.448 4.043 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1 12636122 PCTWWHGTGGNPIA-LJQANCHMSA-N 460.600 4.020 0 40 JIAB CCCc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 12769877 DAEPJGTWYVFNDA-LJQANCHMSA-N 452.580 4.182 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12781369 IUOCAUKDEHPGSS-QGZVFWFLSA-N 468.541 4.244 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)c1 12784982 XPKCRQRQKSVRLK-BJKOFHAPSA-N 488.028 4.065 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccccc1N1CCCC1=O 12931237 FTWIMHJTULINGS-UHFFFAOYSA-N 468.575 4.316 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)N(CCc1ccccc1)Cc1ccccc1 12971889 ASKPOEJUVUPXNK-UHFFFAOYSA-N 499.032 4.246 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl 13013805 CIVORSBPSGIXRP-SCLBCKFNSA-N 471.804 4.133 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)[C@H]3CC(=O)N(c4ccccc4OC)C3)c2cc1Cl 13069835 NOFUDXPBKNYAQP-HNNXBMFYSA-N 455.894 4.114 0 40 JIAB Cc1nn(C)c2c1[C@@H](c1ccc(Br)cc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 13097893 QHLUNTIOGPBBRB-MSOLQXFVSA-N 473.758 4.027 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F 13108292 VBKGAZYIVVIEIW-UHFFFAOYSA-N 497.573 4.376 0 40 JIAB Cc1cc(OCc2n[nH]c(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2)ccc1Cl 13112276 VOTSGANTDITDOH-UHFFFAOYSA-N 492.026 4.116 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(C)cc2C)c1 13503681 PWCAFEJKUOJJQM-UHFFFAOYSA-N 476.552 4.214 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc(OC)c1 13562463 CISFJZRQQLNTOO-ROUUACIJSA-N 496.633 4.289 0 40 JIAB Cc1ccc(CN(c2ccc3sc(C(=O)NC[C@@H]4CCCO4)cc3c2)S(C)(=O)=O)cc1 13584133 NHUDEGWVVOBPSC-FQEVSTJZSA-N 458.605 4.085 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 13592256 UTAQKDNIYZBTCL-QFIPXVFZSA-N 473.964 4.147 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c1 14246464 UPYFERAESGXOTL-VWLOTQADSA-N 475.545 4.291 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1 15187643 OVNXAHRKQGMOJW-HSZRJFAPSA-N 472.497 4.001 0 40 JIAB COc1ccc(-c2cc(NC(=O)Cn3c(=O)cnc4ccccc43)ccc2OC(F)F)cc1 15598994 IWRDWIOZJIDMTC-UHFFFAOYSA-N 451.429 4.312 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 15646864 GASDIEGQZCZCDA-HXUWFJFHSA-N 455.605 4.448 0 40 JIAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(-c2cc(C)on2)c1C 16047026 BMAOTLKQIVCBQH-QGZVFWFLSA-N 494.592 4.430 0 40 JIAB CCc1ccc(-n2nnc(C(=O)OCc3nc(-c4cccc(OC)c4OC)oc3C)c2C)cc1 16841257 BCDFBFRYCIZOKA-UHFFFAOYSA-N 462.506 4.476 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)cc2c1 19972931 ZEFVMMXOJPDYQR-SANMLTNESA-N 499.663 4.360 0 40 JIAB O=c1c2c3c(sc2nc(NCCN2CCOCC2)n1-c1cccc(Cl)c1)CCCCC3 20533484 YUZDVFNVJCFTAW-UHFFFAOYSA-N 459.015 4.114 0 40 JIAB CN(C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)c1ccccc1 20819841 ONAOREZUHXTBOT-UHFFFAOYSA-N 497.345 4.286 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CCCCC5)CC2)c1C 21882530 SGCLGBOPUOCNAL-UHFFFAOYSA-N 464.635 4.152 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1 22271414 HDCRNXSFCZVFPL-JOCHJYFZSA-N 458.967 4.267 0 40 JIAB O=C(NCc1ccccc1CN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 23053441 LMHRWBJSMBFKJK-UHFFFAOYSA-N 452.558 4.302 0 40 JIAB CCCn1c(=O)n(CC(=O)O[C@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)c2ccccc21 24045486 JLDXUBPMIPITLD-VWLOTQADSA-N 473.529 4.145 0 40 JIAB O=C1N=C(O)[C@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 25185216 HLWNNPZQSWQNRO-AJTFRIOCSA-N 470.504 4.187 0 40 JIAB CN(c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(=O)(=O)c1cccs1 26114038 MKGMITGULHKUKT-UHFFFAOYSA-N 476.023 4.189 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)no2)cc1 27580009 OUSBMDUSVLRAPF-UHFFFAOYSA-N 482.518 4.398 0 40 JIAB O=C(Nc1ccccc1NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1ccc(Cl)cc1 30580847 QSKGDZNTKXQKLV-UHFFFAOYSA-N 454.891 4.500 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)cc2Cl)CC1 32126290 PVIGIPAFQXFMIN-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB CN(C)S(=O)(=O)c1cccc(COC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1 32910926 KCEPPFULJQRVBC-UHFFFAOYSA-N 467.572 4.208 0 40 JIAB O=c1c2cn[nH]c2nc(SCc2nc(-c3ccc(Cl)c(F)c3)no2)n1-c1ccccc1 33292208 MXQLEGOCYSPDBH-UHFFFAOYSA-N 454.874 4.244 0 40 JIAB Cc1ccc(-c2nc(Cn3nnc(-c4nc(-c5ccc6c(c5)OCO6)no4)c3C)c(C)o2)cc1 33296880 IQCYZFBPHAWQRN-UHFFFAOYSA-N 456.462 4.352 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@]32C(=O)N(C)c3ccc(Cl)cc32)cc1 36365623 HWVVFXPOPIZJFJ-QHCPKHFHSA-N 468.918 4.380 0 40 JIAB O[C@@H](CN(Cc1ccccc1)C[C@@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 38211800 STEPXTPIBUXRLE-BXCBQBLLSA-N 495.566 4.276 0 40 JIAB in-vitro COCCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@H]1c1c(Cl)cccc1Cl 40152333 IHWSQLSNQKLPQO-OAQYLSRUSA-N 493.343 4.355 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)NC[C@H](O)COc2ccc(C(F)(F)F)cc2)c(Br)c1 62575448 TYQQCMVMPKQCIG-ZFWWWQNUSA-N 476.289 4.100 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)nc1O 64774874 CNRUXGXQOGBFSW-UHFFFAOYSA-N 451.552 4.365 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@H](c4cc(OC)c5c(c4)OCO5)[C@H]32)c1 66091744 FZVNCQUDYFBASK-LEWJYISDSA-N 489.532 4.158 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1 89481816 POLXHLVAAFBJQW-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)c(=O)oc12 95470712 PNUSQSFAOJCMAT-UHFFFAOYSA-N 464.499 4.163 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(NC(=O)c2cncc(Br)c2)c1 96116433 FOIUMPFEMUAUHS-LAUBAEHRSA-N 471.399 4.091 0 40 JIAB biogenic O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100789838 VGMMKDDXOGBKOM-OWOAZTCBSA-N 469.541 4.154 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cc(C)ccc2C(C)C)n1C 107974556 VUOYBJXMJFYRDJ-UHFFFAOYSA-N 468.579 4.343 0 40 JIAB C[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 123188250 LSQGWMYMIHQKSA-OQOYYRQQSA-N 480.645 4.041 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 222702582 RYUNAOKXPDMESO-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223051481 KOXDNWJYRMDJSZ-HSZRJFAPSA-N 457.574 4.442 0 40 JIAB CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223278497 WMRJKJORYDBLHK-NDEPHWFRSA-N 488.628 4.421 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 223471213 FJMAJMNFJBIRCS-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 223515278 CZDUWGXHQSACIV-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1 223762438 WIUIHUOOACHXQE-MHZLTWQESA-N 474.601 4.467 0 40 JIAB Cc1cccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223914791 GTLSNWTYZBOTEI-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc(N2CCOCC2)cc1 223947907 SMFDMTJMFSZKEF-SXOMAYOGSA-N 496.640 4.340 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2C)c(C)c1 223972389 YUPLPMRYHUAACS-UHFFFAOYSA-N 452.576 4.359 0 40 JIAB CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(F)cc2)S1(=O)=O 224575193 VGYVUZDSKQJMDF-UHFFFAOYSA-N 486.952 4.213 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224794241 VEOLGMXBDJJNOB-HNNXBMFYSA-N 488.528 4.146 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)CN2S(=O)(=O)c1ccccc1 224942548 ACWWXVAPPCDRTP-QFIPXVFZSA-N 490.503 4.287 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1Cl 225402175 WPBFOOQLSGDJEY-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1 225912316 PJELGKABKFAXIB-HXUWFJFHSA-N 491.665 4.119 0 40 JIAB C=C(OCCCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)nc(O)c32)cc1 253620376 MLSGEINZNZXCBA-OXQOHEQNSA-N 479.581 4.413 0 40 JIAB CC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)N(CC(=O)O)Cc2cccc(F)c2F)CC[C@@H]1O 257220514 DLBZMJBIOZCFIQ-AGHHOFFYSA-N 490.547 4.197 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)cc1 257334539 YGJBPWQAFXZDOM-NRFANRHFSA-N 469.545 4.460 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260843535 ZLAAHFUCNXBOQH-CXAGYDPISA-N 487.405 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccccc3)cc2)cc1 408548730 UBKXWKJQWOSHJH-UHFFFAOYSA-N 456.589 4.042 0 40 JIAB Cc1ccc(-c2noc(SCC(=O)Nc3ccccc3I)n2)cc1 408636445 ZJQHXRPNNFKQQG-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 408700559 HVWWJPMSBNVWGD-UHFFFAOYSA-N 499.633 4.335 0 40 JIAB CCN1CCCCCCN(C(=O)c2cn(C)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582398 XSUGGAHGSIFKLN-VWNXMTODSA-N 452.599 4.289 0 40 JIAB O=C(NCCc1ccccc1Cl)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643584751 RHFVXLUPOBMXQP-UHFFFAOYSA-N 464.993 4.402 0 40 JIAB CN1CCOc2ccccc2C(=O)NCCCCC2(CCN(C(=O)c3ccccc3Cl)CC2)C1=O 643589594 XUEBKQKPQLCFHI-UHFFFAOYSA-N 498.023 4.014 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)n1 2037846457 YUDMQSRCBHTTHE-HSZRJFAPSA-N 471.540 4.122 0 40 JIAB Cc1cc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1Br 634673 VDYOMNRUROKLLY-QGZVFWFLSA-N 457.777 4.203 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@]2(C(=O)NC3CCCC3)CCCC[C@@H]2C)no1 800274 UAZJLVNQBYKVJN-QYBDOPJKSA-N 484.597 4.331 0 40 JIAB Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C 924014 UOHGSERCMPXUFO-HXUWFJFHSA-N 460.983 4.168 0 40 JIAB CCOC(=O)c1sc(NC(=O)COc2cccc(C(F)(F)F)c2)c(C(=O)OCC)c1C 1102619 FBEKHADUNNOMKY-UHFFFAOYSA-N 459.442 4.446 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 1325999 FRWWIVGGMFXRPO-JOCHJYFZSA-N 478.597 4.297 0 40 JIAB C[C@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)NCc5ccco5)nnc4c23)C1 1339631 PNGJRIMKOVTZLB-LBPRGKRZSA-N 453.593 4.343 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1459578 MQRWASAMKMOLKN-UHFFFAOYSA-N 451.519 4.197 0 40 JIAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2094053 YYYPMSQAJPIUTM-FQEVSTJZSA-N 457.548 4.025 0 40 JIAB biogenic Cc1ccc(-n2c(SC[C@@H]3NS(=O)(=O)N=C4CCCCCN43)nnc2-c2ccccc2)cc1C 2639174 AJWHUVRKFOSYHX-JOCHJYFZSA-N 496.662 4.092 0 40 JIAB Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCc2ccccc2)CCC4)no1 2661800 VOSBXDOJPJHGBP-UHFFFAOYSA-N 466.588 4.217 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1 2723575 NATQJTFEKKHFAS-GFCCVEGCSA-N 466.972 4.267 0 40 JIAB COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 3079894 FUCWWXLJBNDNNH-UHFFFAOYSA-N 499.574 4.170 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)c2c(C)c(C(=O)C(F)(F)F)c3ccccn23)cc1 3198166 CMCUZQFFFDQIBH-UHFFFAOYSA-N 466.481 4.254 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 3262247 DVTXXESLRMPIJW-UHFFFAOYSA-N 455.919 4.131 0 40 JIAB CCN(CC(=O)Nc1cccc(OC)c1)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3391755 UENQRSPQORVCNV-UHFFFAOYSA-N 479.964 4.479 0 40 JIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc2c(=O)n3c(nc2c1)CCCCC3 3532879 VBQGHGFHTVHOMW-UHFFFAOYSA-N 485.613 4.390 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)cc1Br 5944578 ISEPLFGKLNNFDH-UHFFFAOYSA-N 480.384 4.188 0 40 JIAB O=C(COC(=O)c1cc(=O)[nH]c2ccc(Br)cc12)c1ccc(Br)cc1 8442163 WQEZLQXQEZSXKH-UHFFFAOYSA-N 465.097 4.093 0 40 JIAB Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 8666962 QVNHSMLTPNGQCW-UHFFFAOYSA-N 457.603 4.000 0 40 JIAB CC(C)C[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 9065516 AVZUWHBERUIPIT-XPNTWCBSSA-N 494.592 4.056 0 40 JIAB NC(=O)N[C@@H](CC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Oc2ccccc2)c1 9128739 PYDABTMBEQQTPV-VTQJSVQUSA-N 491.588 4.207 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1 9238034 JYUMGIINQOUMHW-LEWJYISDSA-N 461.522 4.491 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(CSc4ccccc4)s3)CC2=O)cc1 9288791 KZMASJGTXJHQCZ-HNNXBMFYSA-N 454.577 4.221 0 40 JIAB OCCn1c(CSc2nnc(CN3CCCC3)n2-c2ccccc2)nc2ccc(Cl)cc21 9338214 ZYNZZWBHCKDQBI-UHFFFAOYSA-N 469.014 4.151 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1 9354693 FFNGXBGZNSPOFC-UHFFFAOYSA-N 469.588 4.440 0 40 JIAB CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)C(=O)Nc1cccc(OC)c1 9405130 HUUSQBFDSOQIFJ-IBGZPJMESA-N 495.992 4.406 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)COc2ccccc2C(C)C)sc(C(C)=O)c1C 9491867 LFIDUBNZCYJYGD-UHFFFAOYSA-N 461.536 4.120 0 40 JIAB CCOC(=O)[C@H]1CCCN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 9492856 LKJINECROHETSO-KRWDZBQOSA-N 477.483 4.171 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCC(=O)Nc3c(C)cccc3C)nc3ccccc32)cc1 9669822 PFHPBTURKRMIIT-UHFFFAOYSA-N 474.586 4.498 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2ccccc2N2CCCC2=O)cc1 9717036 IGKYJNQTZJSXRF-UHFFFAOYSA-N 458.518 4.125 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9727842 JPUQLTQPZOZIIN-UHFFFAOYSA-N 492.576 4.418 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccco1 9731007 OVCXLHWTGGZVTO-UHFFFAOYSA-N 481.500 4.144 0 40 JIAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1)c1ccccc1 9764106 VUANNEFNZJCPHL-UHFFFAOYSA-N 457.577 4.276 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)cc1OC 9908857 JYVXUZNKNBWODK-UHFFFAOYSA-N 475.530 4.180 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)nnc1C1CC1 9949133 OQPJLZQXZHEWFU-AWEZNQCLSA-N 498.074 4.123 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10336654 RYBXJYSEXWESFJ-UHFFFAOYSA-N 470.522 4.221 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)S[C@@H](C)C2 11726635 ZDBDXKFWQMUOLW-HNNXBMFYSA-N 453.589 4.068 0 40 JIAB COc1ccc(OCC(=O)Nc2cc(C)nn2-c2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 12442281 UHAJHRUQVQRHEG-UHFFFAOYSA-N 480.546 4.348 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC[C@@H]2CCCC[C@H]21 12617060 HOMPDDLQIUMPPV-FXAWDEMLSA-N 477.652 4.276 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)cc1 12738839 FGARALGVTAZYHN-AREMUKBSSA-N 493.629 4.453 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(C)C)cc3)c12 12772607 MVVLAJTZFAYKCI-IBGZPJMESA-N 452.580 4.352 0 40 JIAB CN(C)[C@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl 12867467 BYDRVKFBRWJJTO-LJQANCHMSA-N 454.924 4.389 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)n2)cc1 13097804 ZSBABVULDVQWFJ-UHFFFAOYSA-N 460.441 4.130 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506567 XAUYEUHDKAJUFQ-XMMPIXPASA-N 481.499 4.121 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccccc5C)nn4c3=O)o2)cc1 13748903 QYCOGRJNQXEPKY-STZFKDTASA-N 457.511 4.111 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)CC)CC2)cc1 14271707 KAHADGKDRYKIJC-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB CCCCn1nc(C)c(NC(=O)c2ccc(NC(=O)Cc3ccc4oc(=O)oc4c3)cc2)c1C 14405376 ZWNOGJLSUQYQNC-UHFFFAOYSA-N 462.506 4.433 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 14413101 PGRBUUAOASBVFP-UHFFFAOYSA-N 485.993 4.314 0 40 JIAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc21 15781376 MBSHTVMVTUGYFX-UHFFFAOYSA-N 450.626 4.213 0 40 JIAB Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5c(F)cccc5Cl)c4n3)CC2)cc1 15836775 IKBOEFMVMXFSLQ-UHFFFAOYSA-N 495.946 4.488 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)sc(C)c1C 16006743 ZTXJJSBSPMQEGQ-CQSZACIVSA-N 494.635 4.366 0 40 JIAB CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 16043214 LDODVCYZVFAZBA-KSFYIVLOSA-N 476.529 4.115 0 40 JIAB biogenic CC1(C)Cc2c(sc3ncn4c(CC(=O)c5ccc(Br)cc5)nnc4c23)CO1 16605268 URBHLACSUHCTJN-UHFFFAOYSA-N 457.353 4.378 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)c1 17145760 OASDLCWQIBPTMV-FQKMCRJQSA-N 496.588 4.042 0 40 JIAB COc1ccc(OC)c(N/C=C2\C(=O)N(c3ccc(OC)cc3OC)C(=O)c3ccccc32)c1 17748734 VYPPSESGFJMLDB-HKWRFOASSA-N 460.486 4.361 0 40 JIAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1C 18042233 RRACYEJSQXQMJA-HDICACEKSA-N 494.009 4.103 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1csc(-c2cccc(Br)c2)n1 18100438 FDMYZBHGXJFALO-UHFFFAOYSA-N 469.364 4.010 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1 19820212 MYVXJURWXDCFEC-ZEQRLZLVSA-N 455.514 4.360 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19820376 MZLQBKOHGLNCAJ-LOSJGSFVSA-N 485.540 4.369 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 19934504 RTDDFODLQYWJSR-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 20014171 OTYYWNLOHINNRK-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 20020277 UMLWEKKGPPWFGO-LJQANCHMSA-N 498.601 4.378 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 20451534 WREMRGQBTXSJSZ-CQSZACIVSA-N 459.395 4.426 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCSCc1ccccc1F 20458458 QYCQTDJITHMSEE-UHFFFAOYSA-N 474.554 4.190 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 20476902 OCHUQYGNBIWJET-BJESRGMDSA-N 456.523 4.155 0 40 JIAB Cc1c(CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 20591785 KCRIRPVVLHXIGX-UHFFFAOYSA-N 450.922 4.485 0 40 JIAB Cc1cc(C)c2nc(-n3nc(C)cc3NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1 21686677 FEOPSGFCNPAYAF-UHFFFAOYSA-N 495.630 4.444 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1 23157047 OYJNTPGISABQMX-LJQANCHMSA-N 484.423 4.479 0 40 JIAB Cc1nccc(-c2ccc(NC(=O)c3cc(S(=O)(=O)NCc4ccccc4)ccc3C)cc2)n1 24646302 LUMMBXHDPMMVCZ-UHFFFAOYSA-N 472.570 4.491 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCc2ccccc21 26109082 NWEBOSZSIQHLMJ-UHFFFAOYSA-N 453.391 4.125 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21 32615328 SXQNVLIVMPWPOP-UHFFFAOYSA-N 465.604 4.383 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 32640873 HEGTWTWJZVSGEF-ZWKOTPCHSA-N 451.411 4.033 0 40 JIAB O=C(NCCOc1ccccc1)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1 32676050 GLAFFHDVTNSUMO-UHFFFAOYSA-N 460.555 4.127 0 40 JIAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N(C)C1CCCCC1 32721618 FRLWNUIOPFJRPX-IBGZPJMESA-N 492.682 4.108 0 40 JIAB O=C(CSc1nnc(C2CCCCC2)o1)N1CCN(Cc2c(F)cccc2Cl)CC1 32745367 PXJNEDUTXRYXIN-UHFFFAOYSA-N 452.983 4.346 0 40 JIAB O=C(NCCCN1CCCCCC1=O)c1ccccc1C(=O)c1ccc(Br)cc1 32905484 DRIGHQQRWOZIKB-UHFFFAOYSA-N 457.368 4.203 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 33937088 UFTGYIDSTHNUTN-JWQCQUIFSA-N 486.620 4.464 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OC)C2=O)cc1Cl 34795399 ZOTLOWDYAWLKRE-RQZCQDPDSA-N 462.911 4.041 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 38756346 AJLZCYZBMHISLJ-QFIPXVFZSA-N 460.596 4.006 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)C12CC3CC(CC(C3)C1)C2 46555029 SEEZOVBUMUSTQI-GBHQCPNNSA-N 481.058 4.132 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(OC)c(Cl)c1 51316562 RIFAMZFAFGOCQC-UHFFFAOYSA-N 469.954 4.064 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 58403111 CHADOWLPNHLXKW-SHKSUFPJSA-N 452.643 4.302 0 40 JIAB COC(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F 60100831 GIDCCPVUXFRMOC-OAQYLSRUSA-N 474.483 4.091 0 40 JIAB O=C(C[C@H](Cn1cccc1)c1ccc(Cl)cc1)Nc1ccc(N2CCCS2(=O)=O)cc1 95473477 IIYNFWSEUVTAHG-LJQANCHMSA-N 457.983 4.494 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3cccc4cccnc34)C2=O)cc1OC 96936025 DHUOLCWNPBXMOI-PXLXIMEGSA-N 491.569 4.037 0 40 JIAB CC(C)n1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccccc1F 101160901 AVZBZYPAWUUHOW-UHFFFAOYSA-N 456.543 4.481 0 40 JIAB Cn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 101160947 ZJDFKDQXHCPRSB-UHFFFAOYSA-N 462.934 4.091 0 40 JIAB O=C(COC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 102258352 AFZQULUBUKOIDC-QYWOKWQQSA-N 482.964 4.485 0 40 JIAB O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 102513213 GKEHIBAQMVPQFM-WBYKHBECSA-N 485.492 4.296 0 40 JIAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 106744460 MYATWHDSUZQVNR-XZOQPEGZSA-N 454.567 4.222 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Br)c1OC(C)C 166103405 QQMCPUYFHNVQRL-WQRHYEAKSA-N 459.365 4.405 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222812137 CBSYLOJHVALRJQ-MRXNPFEDSA-N 491.426 4.297 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245728 RFIGMAKVSCIAIJ-XZOQPEGZSA-N 464.591 4.272 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccccc1Cl 223783212 SSWIEFOHTQEXJU-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 223968613 UZMZRMHURQCINY-NKKJXINNSA-N 461.591 4.198 0 40 JIAB COc1cc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)c(OC)cc1Cl 224645228 ZWMXOTZARILSDF-UHFFFAOYSA-N 454.976 4.159 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225784268 UDENSFBOUDCEDB-UHFFFAOYSA-N 489.018 4.294 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)c3ccc(Cl)c(N(C)S(C)(=O)=O)c3)cc2)no1 225972071 NIFIPGFGVHHCPY-UHFFFAOYSA-N 462.959 4.085 0 40 JIAB Cn1cc(-c2cc(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4F)C3)ccn2)cn1 257206184 BCFJAIWDXUWKPK-SFHVURJKSA-N 458.497 4.223 0 40 JIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cc(-c4cn(C)nc4C)no3)o2)c1 257298982 ROEKJTBVHLPKQW-QFIPXVFZSA-N 461.522 4.338 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)c(C)c2)cc1 260838635 UCFFXODUWLMNRX-OAQYLSRUSA-N 494.613 4.456 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccccc2OCc2ccccc2)cc1 408555769 IHQZOUYSPIWXTG-VWLOTQADSA-N 467.529 4.446 0 40 JIAB COc1ccc(C(=O)N2CCN([C@H](CCC(=O)O)c3ccc(C)cc3)CC2)cc1Br 408606648 JMEUMGIIJXTTGO-HXUWFJFHSA-N 475.383 4.130 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2cccc(Cl)c2)cc1 408614517 DDEOSSUNRCJBQX-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1C 408673680 XNAUGUYDUQQVGT-GOSISDBHSA-N 454.482 4.063 0 40 JIAB CCCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCN(C)CC3)cc2s1 408748549 DXINYULQJBCRQO-UHFFFAOYSA-N 454.621 4.438 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408881730 KFSCRINGZQYAJJ-JKALPCAWSA-N 488.396 4.126 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409098027 NCJVXBQFEJQGQW-LZYBPNLTSA-N 465.289 4.041 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409150346 BELAHFJXMNCWKP-UHFFFAOYSA-N 478.405 4.195 0 40 JIAB CCC(=O)Nc1cc(OC)c(C(=O)OCC(=O)c2ccc(Br)cc2)cc1Cl 409178404 HHVSOIGTXSKXRD-UHFFFAOYSA-N 454.704 4.499 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409318201 UHIXOBZFKWXSJL-UHFFFAOYSA-N 485.993 4.314 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)Cc2ccc(Br)cc2)cc1 409325182 XKNZBSLPRHRBHF-UHFFFAOYSA-N 467.429 4.111 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)Cc2c(C)noc2C)Cc2cc(F)c(F)cc21 643581249 HELHBFIJMWNOGG-UHFFFAOYSA-N 490.595 4.388 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)Nc3cccnc3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646907 VQVMUEJISJJSHH-FPOVZHCZSA-N 457.534 4.425 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C(=O)O)c3ccccc32)c(Br)c1 849911 WZVIOFSPWODMMR-OLJONYEBSA-N 488.337 4.393 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCC2)cc1 914354 AMQNKOXPRSBWBR-UHFFFAOYSA-N 468.575 4.065 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3cccs3)CC(=O)N21 2125314 RPCORDVOTPIQIQ-SQJMNOBHSA-N 457.555 4.123 0 40 JIAB biogenic COC(=O)c1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)cc(C(=O)OC)c1 2428723 PBNUQKVZPDNQRG-UHFFFAOYSA-N 457.438 4.286 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c(Br)c1 3483783 JQHMHPWHUNCHMS-UHFFFAOYSA-N 457.280 4.398 0 40 JIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccc(Br)cc1Br 3525848 RTQJEZHLOWISRP-UHFFFAOYSA-N 492.551 4.251 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O 6297149 HNIWEQDCOFRSGY-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB COc1cc(Cl)ccc1NC(=O)COc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1OC 8705593 OEZQRVQKLYZPSI-HSZRJFAPSA-N 467.909 4.229 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)c2)cs1 8706851 VAOHAGLXKNCVHH-UHFFFAOYSA-N 470.620 4.221 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3cccnc3)ccc2N2CCCCC2)cc1 8720301 MLNODOMHBPXBDV-UHFFFAOYSA-N 494.617 4.453 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F)c1ccccc1Cl 8810439 QKBURDXLUZPYBE-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB COc1cc([C@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 8842980 FUJLBISNXZSERY-QFIPXVFZSA-N 498.557 4.473 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3C2)cc1 9203638 ZSBRWQBLUADWOD-UHFFFAOYSA-N 474.538 4.101 0 40 JIAB CCN(C(=O)[C@H](C)Sc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@@H]1CCS(=O)(=O)C1 9204728 XHGMWQWQANALEM-PKOBYXMFSA-N 484.643 4.427 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1Br 9237759 HNAVHUCEJFVIKZ-RBUKOAKNSA-N 488.411 4.372 0 40 JIAB CCSC1=NC2(CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)N=C1c1ccc(OC)cc1 9300090 HHCCFQDWGMCPTM-UHFFFAOYSA-N 471.648 4.447 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 9327936 ICTQQSBKTQORPH-UHFFFAOYSA-N 466.563 4.215 0 40 JIAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3cccs3)C2)c1 9380956 KUWKOVFSQFSZNG-LJQANCHMSA-N 496.035 4.313 0 40 JIAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1OC 9382259 AEOAOHLGICZZRI-IBGZPJMESA-N 485.587 4.128 0 40 JIAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 9431950 LVCARVXENQAEJA-WRHNGFHOSA-N 472.541 4.045 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2-c2ccccc2)N2CCCCC2)cc1 9516747 JKYCSYAVZKXCPL-HSZRJFAPSA-N 465.623 4.020 0 40 JIAB Cc1cccc(-c2nc(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)c1 9548436 FYYRJSVNKWSBHO-UHFFFAOYSA-N 482.565 4.188 0 40 JIAB O=S(=O)(c1ccc(-c2csc(Cc3nnc4n3CCCCC4)n2)cc1)N1CCCCCC1 9666748 OYGUWMZJOLAOJE-UHFFFAOYSA-N 471.652 4.284 0 40 JIAB Cc1ccc(CNC(=O)CCc2nnc3n(Cc4ccc(Cl)cc4)c(=O)c4ccccc4n23)cc1 9831484 CPEBDYNGFFHZCU-UHFFFAOYSA-N 485.975 4.303 0 40 JIAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)cc1 10156769 NNVHJTWBJYGERG-UHFFFAOYSA-N 455.297 4.351 0 40 JIAB CCc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300634 FCSSKWOAMWLRFW-UHFFFAOYSA-N 498.601 4.417 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2cc(C)cc(C)c2)cc1OC 10447906 YFNUYISSGOECNL-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)c(C)c1 12140717 ZNGZHTXZDJWIJA-UHFFFAOYSA-N 453.498 4.463 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](Cc2nc3ccccc3n2C)c2ccccc2)c1 12771131 QXYNLDADBVOAQP-JOCHJYFZSA-N 497.020 4.191 0 40 JIAB O=C(COc1cccc(-c2nnc3n2CCCCC3)c1)Nc1cccc(I)c1 12773052 SFHDTSWQFMUEDN-UHFFFAOYSA-N 488.329 4.294 0 40 JIAB COc1cccc([C@H](NC(=O)COc2c(C)cc(Br)cc2Cl)c2nccn2C)c1 12790623 APDFJYWWSLVXQB-IBGZPJMESA-N 478.774 4.438 0 40 JIAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc3cc(Cl)ccc3nc2C)CC1 12922563 ZUSLYALVEWYMJB-JOCHJYFZSA-N 455.917 4.008 0 40 JIAB O=C(Nc1ccccc1)N1CCC(NS(=O)(=O)c2ccc(Br)cc2Cl)CC1 12975746 JOTWBXHBENBPIW-UHFFFAOYSA-N 472.792 4.077 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13024156 UEHBRKYRTIDGCY-DEOSSOPVSA-N 465.573 4.388 0 40 JIAB CC[C@@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 13040982 UTTAJAHZSVUXDL-CYBMUJFWSA-N 478.920 4.477 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCCCC(=O)c3ccc(F)cc3)CC2)cc1C 13100465 DIEPBVITRJHPPX-UHFFFAOYSA-N 461.555 4.050 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3cc(C(=O)Nc4cccc(Br)c4)c(=O)[nH]c3C2)cc1 13363359 KNACSHSMJFXWGZ-AWEZNQCLSA-N 467.319 4.311 0 40 JIAB Fc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496307 BWIFRVGOTGRFBE-JOCHJYFZSA-N 463.586 4.449 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501215 NAXPQMWDYUREQR-QFIPXVFZSA-N 490.564 4.171 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506419 FTACGIYNLOAAJH-QHCPKHFHSA-N 483.565 4.433 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cc2ccccc2[nH]1)NC(=O)c1ccccc1 13576027 QXFQRCITAJBVEL-JCMHNJIXSA-N 455.470 4.284 0 40 JIAB C[C@H](C(=O)NCCCN1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13646926 NPPZESPZWOESON-OAQYLSRUSA-N 473.639 4.016 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2sccc2C(N)=O)n1C1CCCCC1 14139147 BRDHQGFUIJZCKU-UHFFFAOYSA-N 471.608 4.350 0 40 JIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1cccc(I)c1 14270331 ZQPYJASTQUHGQF-UHFFFAOYSA-N 467.115 4.430 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 14273525 GQGMEEBMYMKSOX-UHFFFAOYSA-N 466.763 4.032 0 40 JIAB Cc1cc(-c2csc(NC(=O)C3CCN(S(C)(=O)=O)CC3)n2)c(C)n1CCc1ccccc1 14346026 NARPRRNXHPHLFQ-UHFFFAOYSA-N 486.663 4.081 0 40 JIAB C[C@@H](NC(=O)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 15163051 UCRXNUSKKBMVKA-HYBUGGRVSA-N 476.598 4.139 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(SC(F)F)cc3)CC2)cc1 16018841 BSGSJHWDQVXOOH-UHFFFAOYSA-N 498.573 4.217 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1 16844881 YKRXJWSLRBLDFL-UHFFFAOYSA-N 451.573 4.079 0 40 JIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 18156826 MTDIEHBCKYMPKM-UHFFFAOYSA-N 476.913 4.281 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)cc2c1 19220848 QFDKOZNMPDQFBL-VWLOTQADSA-N 454.578 4.476 0 40 JIAB COc1cc([C@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)cc(OC)c1OC 19816880 WLCXNBJKFVTUES-CQSZACIVSA-N 456.568 4.201 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)c1 20493461 NVRFMTYQDWCNCV-UHFFFAOYSA-N 452.576 4.159 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2Cc2ccc(Cl)cc2)cc1 20981628 TURRELMSEJPEFV-UHFFFAOYSA-N 498.008 4.444 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](CC)Sc2nnc(-c3cc(C)ccc3NC(C)=O)c(O)n2)cc1 21882646 DUBUTQWGYZEHTD-HXUWFJFHSA-N 481.578 4.419 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)CC1 22565601 KDRYTTGDDKXYMG-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c1 23127030 ATXILZOFQDSGNC-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB NC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCN(Cc1ccccc1)C2 23153820 IJHGUGXIPUHLGT-UHFFFAOYSA-N 476.421 4.482 0 40 JIAB Cc1noc2nc(C3CC3)cc(C(=O)N3CCN(Cc4ccc(Br)s4)CC3)c12 24527922 WCDHJYSTAUIVGJ-UHFFFAOYSA-N 461.385 4.191 0 40 JIAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)CC1 26460467 AXPSTKVPTNODRS-SFHVURJKSA-N 486.041 4.045 0 40 JIAB S=C(NCCCN1CCOCC1)Nc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 27515782 DDZGMZSOFRKNHS-UHFFFAOYSA-N 456.015 4.201 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2c(F)c(F)c(F)c(F)c2F)c1 32721650 ONRZRHLGUFDOBV-UHFFFAOYSA-N 468.469 4.143 0 40 JIAB O=C(CN1CCN(C(=O)c2cccnc2Oc2ccc(Br)cc2)CC1)Nc1ccccc1 33242674 CCWCPYHGIDGLDE-UHFFFAOYSA-N 495.377 4.033 0 40 JIAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@@H](C)CC 33536417 OWYBBNHTOFZAAZ-SMEDBKPVSA-N 482.533 4.464 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)c1 33662803 LDGUIZOBSVWXLN-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 33689520 VGXSMBGGTFKBQP-ZEQRLZLVSA-N 464.562 4.135 0 40 JIAB Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(Cl)c3)cc(=O)n2o1 41089681 ANGBRGJLLLBSNO-UHFFFAOYSA-N 479.942 4.482 0 40 JIAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)N[C@H]3CCN(Cc4ccccc4)C3)o2)c1 48361872 QFPVRUHNAQOFGW-FPOVZHCZSA-N 466.607 4.137 0 40 JIAB Nc1nc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)ncc1S(=O)(=O)c1cccs1 48990868 KLKAYWCENVQIIW-UHFFFAOYSA-N 498.611 4.476 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 59677794 LRZXFGOQTRLMMW-QCHPHUCNSA-N 497.016 4.281 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)NCc1ccccc1F 67207576 RSWOYRQSYJOOKB-UHFFFAOYSA-N 455.287 4.423 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2cccc(Cl)c2)c(=O)c1CCO 67301258 NKBPGLCANBVHBL-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3Br)c2C)c(Cl)c1 67322370 BUXBLUHUXMHAIK-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nccs2)n1C 72191724 RXAYRUBNLSFKAG-HNNXBMFYSA-N 479.031 4.173 0 40 JIAB CC(C)c1c(C(=O)OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)cnn1-c1ccccn1 95947492 BABPOOWMSWBGIY-UHFFFAOYSA-N 482.587 4.275 0 40 JIAB CCS(=O)(=O)[C@@](Br)(I)[C@@H](O)c1ccc(-c2ccccc2)cc1 96521090 GQDGTTKEJYQWEL-HOTGVXAUSA-N 495.176 4.305 0 40 JIAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100400811 WVRWVIZFHMAWHG-SPYBWZPUSA-N 453.391 4.494 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2ccccc21 100821225 DQLGEFSRKIKTOY-SOSOUPHXSA-N 457.621 4.130 0 40 JIAB COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101243975 XDQFJJPVPZJBNG-GSDHBNRESA-N 488.540 4.380 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c2ccccc12 222588222 BKFCOGIAXRCSSO-UHFFFAOYSA-N 462.527 4.083 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1OC 222809384 PCWBGOTZWJEMQG-LJQANCHMSA-N 491.028 4.248 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2O1 223412068 KSVHEBOZGJKMIY-DYESRHJHSA-N 460.596 4.049 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 223914713 KFBRHHBFEAIKBA-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 223922160 RVQYTHADQBAPOJ-CRAIPNDOSA-N 469.003 4.088 0 40 JIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)n1-c1cccnc1 224007760 OZGUZZOXEVOSCC-ZEQRLZLVSA-N 455.543 4.482 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224083245 WKNHUXAQGDSPIW-SFHVURJKSA-N 499.460 4.347 0 40 JIAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224610841 APIKNHLTBQTWMG-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)c(OC)c1 224795798 LTFVNJZFHSZPNQ-ZEQRLZLVSA-N 457.559 4.462 0 40 JIAB Cc1cc(C)c(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1 224823294 CBKBMFSCEJOADW-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)c(C)c3)C2)cc1 225518239 FETFFRMZOCLZGH-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225545448 RWQQBEMQLMERHG-SFHVURJKSA-N 467.056 4.099 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCc3cccnc3)n2)C1 225940536 GCHSEDJMWROVJI-LJQANCHMSA-N 473.650 4.157 0 40 JIAB COc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970313 UIXALXSKTSCUNO-UHFFFAOYSA-N 452.609 4.225 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(O)c(Br)c1 226243941 RSXBSZQKSWWCIN-UHFFFAOYSA-N 474.174 4.361 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257256981 KNPWHDRTMPTXAY-HXUWFJFHSA-N 481.984 4.105 0 40 JIAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O 257282129 OSKSGNDXVXQTKA-NWFYCVFPSA-N 478.633 4.029 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCCC(=O)N4)C3)c2)n1 257283808 OZYFMNBBGRMWST-RPLLCQBOSA-N 460.553 4.297 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)COc4ncnc5ccccc45)C3)o2)c1 257325429 WSXLNGANOPOBBM-IBGZPJMESA-N 458.518 4.002 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408602660 IPMVEBMFMXEVCD-LLVKDONJSA-N 450.866 4.063 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)n(NC(=O)C(=O)NCCC(C)C)c12 408603211 FWINEBNHYOEXJE-UHFFFAOYSA-N 491.375 4.441 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NC1CCCCCC1)Cc1ccccc1 408618732 FJSROQFUTBGJPW-UHFFFAOYSA-N 465.015 4.379 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408644531 GZWPAEQOCYJPDL-ROUUACIJSA-N 489.355 4.417 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408658739 ILVLZROQVWXVAR-VQPPSCEASA-N 466.921 4.146 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408673435 WVQWYQGNFGMBPK-NKKJXINNSA-N 486.568 4.226 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1 409054730 BGLJBVNHOJFPLH-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCCc1ccccc1 409358639 MOVRJAIOCGAQFX-UHFFFAOYSA-N 492.432 4.237 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 937594 SGVQMDQSEYECET-UHFFFAOYSA-N 467.572 4.252 0 40 JIAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 1112301 HGUQHLLWEUHFAO-BXTJHSDWSA-N 453.391 4.494 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)N1c1ccc2c(c1)OCCO2 2149940 DJIUMEBBLFJGPB-OFVILXPXSA-N 451.482 4.422 0 40 JIAB biogenic CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2nc3c(cc2c1=O)COC(C)(C)C3 2388761 AWGRFHVWDOMMCB-UHFFFAOYSA-N 458.971 4.047 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2426720 XTNAPEZHWYXKMD-YCRPNKLZSA-N 485.920 4.196 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC 2429097 YJKPGYGEYXXSKM-QFIPXVFZSA-N 455.482 4.310 0 40 JIAB O=C(c1ccncc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 2493449 KJMVLEXOVOPHPW-UHFFFAOYSA-N 462.508 4.438 0 40 JIAB O=c1c(S(=O)(=O)c2ccc(Cl)cc2)cn(Cc2ccccc2)c2cc3c(cc12)OCO3 2691751 CSNOYABAOSMEOC-UHFFFAOYSA-N 453.903 4.265 0 40 JIAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@H](CC(=O)NCc4ccco4)C(=O)N23)cc1 2967952 YYYYYCXSVPVSEK-OAQYLSRUSA-N 458.543 4.186 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 3344585 JPQXAFPDTNPJHA-UHFFFAOYSA-N 452.551 4.132 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Br)cc2F)S(=O)(=O)c2ccccc2)cc1 3429325 QDKQMDWWZJCLQT-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB CSc1ccc(Cl)c(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3525535 SPEOSNYVRMURGV-AWEZNQCLSA-N 459.955 4.044 0 40 JIAB O=C(OC[C@@H](O)[C@@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 4900554 RCGWQIOZNPGMCK-WXFUMESZSA-N 484.639 4.119 0 40 JIAB NC(=O)c1c(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)sc2c1CCCC2 6142126 FRAAGJIYTMILQJ-UHFFFAOYSA-N 458.634 4.340 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)c(Br)cc1OCC(=O)O 8395984 KOYWIOTWNAVRAV-MIJYTDESSA-N 458.330 4.146 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1OC 8599933 QHAQIYRRVIGREQ-JOCHJYFZSA-N 491.519 4.252 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(Br)o2)s1)NCc1ccccc1Cl 8822213 GVINRHHDZKGSSB-UHFFFAOYSA-N 487.788 4.208 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1 9053038 VFVLNRGKKDVCEN-UHFFFAOYSA-N 485.334 4.220 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1)CC2 9135080 IJHKQDQTWLFOCC-LBNVMWSVSA-N 499.611 4.251 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCc2ccco2)cc1 9203288 GPUYVKNCNOPGLC-UHFFFAOYSA-N 474.585 4.322 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(F)c3)C2)c1 9260735 SSHXZRVGCSMIFE-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NCc3ccco3)n2C2CCCCC2)cc1 9466308 WAHOVSQARBADRG-UHFFFAOYSA-N 469.567 4.170 0 40 JIAB COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1 9493822 BCTPZLNQWUZKBO-UHFFFAOYSA-N 496.585 4.080 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519451 JVODBHJBJADXNU-UHFFFAOYSA-N 489.572 4.432 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2CC)c1 9525764 RNJNVGXHCFDPRZ-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB CC(C)c1ccc(-c2nnc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)s2)cc1 9591519 KDCZGUHSWQXFAU-UHFFFAOYSA-N 495.630 4.128 0 40 JIAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 9607920 MCKKIBNMUHCYSH-HNNXBMFYSA-N 498.992 4.062 0 40 JIAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C 9633176 JSQBBUVWYNZQOC-MHWRWJLKSA-N 491.642 4.493 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)cc1 9812367 ZVSPABYMUHDSFT-IBGZPJMESA-N 470.635 4.436 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 9855948 LMXYJFJBCOZCFE-UHFFFAOYSA-N 498.535 4.350 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1nc(-c2ccccc2)cs1 9885099 IDNKIQWDIGLIPV-UHFFFAOYSA-N 492.630 4.017 0 40 JIAB COc1ccc(Nc2nc(NCC(=O)Nc3ccccc3)nc(Nc3ccc(OC)cc3)n2)cc1 9908055 ZOLXHWUZTQBDPS-UHFFFAOYSA-N 471.521 4.427 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3 9955712 XGZPREMTPMOHOR-CQSZACIVSA-N 483.619 4.058 0 40 JIAB C[C@H](OC(=O)[C@@H](C)NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9983566 UCEUKJPOADNDPE-NEPJUHHUSA-N 493.919 4.430 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(C)cc4C)cs3)CC2)cc1 10337661 JEPDOWCVSWRSNO-UHFFFAOYSA-N 485.631 4.475 0 40 JIAB COc1cc(Cl)c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1OC 10592307 XHSZXFCOFDLFIT-UHFFFAOYSA-N 461.952 4.496 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)Nc3ccc4c(c3)OCCCO4)c2C)cc1 11319311 CWZPCRINAFKIOC-ZRDIBKRKSA-N 475.545 4.213 0 40 JIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 11483641 JVARRHMFAMPJIV-ZHACJKMWSA-N 460.496 4.334 0 40 JIAB COc1cccc([C@@H](CNC(=O)Cn2c(COc3ccccc3)nc3ccccc32)N(C)C)c1 12602988 FZORXRSUGSMAGZ-RUZDIDTESA-N 458.562 4.043 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c(C)c1C 12605602 JVAIVUWXYHNQEA-UHFFFAOYSA-N 462.593 4.101 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3ccc(C(C)C)cc3)nc2c1 12779481 SLAARMFVJHVQPD-FQEVSTJZSA-N 480.586 4.461 0 40 JIAB 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Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 8945186 WUQTTWMVKJGHLE-UWJYYQICSA-N 471.604 4.136 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)cc1OC 9120580 FAWWVWMUDRZRGI-UHFFFAOYSA-N 482.949 4.182 0 40 JIAB Cc1ccc(NC(=O)c2ccc(CSc3ncn[nH]3)cc2)cc1S(=O)(=O)N1CCCCCC1 9125916 NEZNYRUJNCDVFC-UHFFFAOYSA-N 485.635 4.222 0 40 JIAB Cc1ccccc1-n1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccnc1 9220304 CPXUZQMUGMLXKW-UHFFFAOYSA-N 465.604 4.180 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1ccc(-c2ccccc2)cc1 9257974 BWPSCHVSMNWNDX-QLXKLKPCSA-N 459.571 4.376 0 40 JIAB Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1 9282478 LWLCCPGLTZDMOY-OAHLLOKOSA-N 484.387 4.348 0 40 JIAB Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@@H]3c3ccccc3)nc2c1 9290342 QNAQZWXJLCUGEU-XMMPIXPASA-N 492.626 4.195 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nnc2N2CCCC2)cc1 9468649 QDBSKVCDQJVDLH-GOSISDBHSA-N 476.606 4.032 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N[C@H](C)C(=O)N2CCc3ccccc32)c1 9492112 IWUKQUDICFURAV-LJQANCHMSA-N 479.602 4.300 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(I)cc1 9493443 FJRIFVFRDCOVGT-UHFFFAOYSA-N 499.157 4.003 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc3sc4c(c3c2=O)CCC4)cc1 9507875 YEYLXXASXPQGOZ-UHFFFAOYSA-N 490.610 4.074 0 40 JIAB COCCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nc2ccccc2c1=O 9544513 PUJWYLUABDVGRH-UHFFFAOYSA-N 470.551 4.036 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CSc1nc2cc(C)ccc2[nH]1 9579842 JTDYOJKNRGWCRJ-UHFFFAOYSA-N 470.595 4.236 0 40 JIAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 9642875 JSAIYLFDBFQPNI-KRWDZBQOSA-N 490.676 4.018 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1cccc(-c2nnnn2C2CC2)c1 9709385 UOFXGWWKZLDKIA-UHFFFAOYSA-N 493.159 4.218 0 40 JIAB CCOc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1OC 9748038 YBSLGBCEVVVBIM-UHFFFAOYSA-N 458.511 4.215 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@@H]4COc5ccccc5O4)o3)c2C)no1 9780174 DNUTVUBFUMGODP-IBGZPJMESA-N 452.492 4.261 0 40 JIAB Cc1ccc(C)c(-n2cnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9780906 TUQOGUFYBCCBHY-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9819348 IYVHPZVQWGMJDS-UHFFFAOYSA-N 486.395 4.047 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccc([S@](C)=O)cc2)c1 9882370 JQMLUZUCNPTNLQ-JGCGQSQUSA-N 486.615 4.499 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 10629791 BFHRBXCMIPVXPG-UHFFFAOYSA-N 467.547 4.005 0 40 JIAB COc1ccc([C@@H]2NC(=S)N(c3ccc(C)cc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1O 11553680 QWRXSGUAJVBEKW-QFIPXVFZSA-N 464.547 4.354 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N[C@H](C)c3ccccc3)c12 11696119 KUVQZXMKOYPQRD-DYESRHJHSA-N 474.586 4.257 0 40 JIAB CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)on3)sc2c1 11915970 LIFPUVOBXTURLC-UHFFFAOYSA-N 451.460 4.152 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2oc3ccccc3c21 12140720 XQJPTDCIFGGZQL-UHFFFAOYSA-N 475.888 4.199 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12)Nc1ccccc1 12321492 IZBGZYHQDWFDKC-UHFFFAOYSA-N 450.955 4.351 0 40 JIAB CCC(=O)c1ccc(OC[C@@H](O)CSc2nnc3cc(C)c4ccc(OC)cc4n23)cc1 12512541 SNEDANYUZKERAM-QGZVFWFLSA-N 451.548 4.324 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1)N(C)C 12631112 TZWVDNBWHBQPMN-QHCPKHFHSA-N 481.618 4.146 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)C(C)C)c1 12790903 UDBCJWGSLHGDHB-UPVQGACJSA-N 487.666 4.109 0 40 JIAB CCOc1ccc(CN(C)C(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 12868305 HLNLCYCJZGVSPN-UHFFFAOYSA-N 474.604 4.009 0 40 JIAB Cc1ccc(COc2ccc([C@@H]3c4c(C)nn(C)c4NC(=O)[C@H]3NC(=O)c3ccccc3)cc2)cc1 13062973 NUFOCZXSIWHVHJ-FTJBHMTQSA-N 480.568 4.499 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1CCc1ccc(Cl)cc1 13130353 HRRFULLHHFDCKX-UHFFFAOYSA-N 463.925 4.016 0 40 JIAB CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)sc2c1 13131550 IZWLAWJAKJYYOH-UHFFFAOYSA-N 477.633 4.210 0 40 JIAB Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496313 WENJTNWKDSLNOM-DEOSSOPVSA-N 485.592 4.382 0 40 JIAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500272 MECMSIUWESBBAQ-QFIPXVFZSA-N 494.621 4.459 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 13667909 AJAGSGKGJRRPQN-UHFFFAOYSA-N 465.786 4.128 0 40 JIAB COc1ccc(CN(C(=O)Cn2nnc(-c3cccs3)n2)[C@H](C)Cc2cccs2)cc1 14086454 BGXNIVATUYLMCP-MRXNPFEDSA-N 453.593 4.132 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cc(Cl)ccc4Cl)cc3)nn12 14273800 JVDASXOJQRMBKK-UHFFFAOYSA-N 477.402 4.273 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc([C@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019087 VNMXXYOPYAOODG-INIZCTEOSA-N 465.579 4.156 0 40 JIAB COCCNC(=O)/C(C#N)=C/c1cc(Br)cc(Br)c1OCc1ccccc1 16409634 LCJBTFUCAUVRMP-CXUHLZMHSA-N 494.183 4.460 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2ccc(Br)cc2)sc(C(=O)NC)c1C 16483664 MICYFVVKJNXBIK-UHFFFAOYSA-N 471.398 4.086 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(CC)nn3c2O)CC1 16690244 VLCZKRNZNAXTOI-INIZCTEOSA-N 484.409 4.229 0 40 JIAB CCOC(=O)c1ccc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)o1 18190952 XSOPLJYPLZCEEH-UHFFFAOYSA-N 453.834 4.267 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 20009427 VUNIOZKHELJONO-FQEVSTJZSA-N 493.412 4.208 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1Cl 20045843 CFEVNIFRCJHGHW-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)n(C)c3nc12 20312319 LPEZBVGMCYDBPL-UHFFFAOYSA-N 491.595 4.042 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 20573321 BULKRSSRVXQCOW-OAHLLOKOSA-N 491.462 4.202 0 40 JIAB CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 20766895 MZIFBLXAYJTDGH-UHFFFAOYSA-N 452.507 4.422 0 40 JIAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)Nc1sccc1C(N)=O 20864840 BKNNNBCRHJZSFK-UHFFFAOYSA-N 490.661 4.091 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCCCC3)cc2Cl)cc1 22524864 JWBIODKLXOFASA-UHFFFAOYSA-N 464.031 4.445 0 40 JIAB O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 22615458 PPPVZHOOKZEVSH-LBPRGKRZSA-N 482.933 4.382 0 40 JIAB CCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)nc1C 24193076 OEHLFVKUCDVADZ-SFHVURJKSA-N 498.582 4.268 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCOCC1 26117921 HGKSUHLSQGMKSM-UHFFFAOYSA-N 494.944 4.354 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCOc4ccccc43)nc3ccccc3c2=O)cc1 27025499 PALJUFASLUJGPC-JOCHJYFZSA-N 457.555 4.426 0 40 JIAB COc1cccc(C(=O)N2CCN(C(=O)c3ccccc3C(=O)c3ccc(Cl)cc3)CC2)c1 29112060 YMQOFBGRCKKCIR-UHFFFAOYSA-N 462.933 4.178 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3cccs3)n2)cc1 32616093 DJSAOXBDRLKHQK-GOSISDBHSA-N 480.615 4.066 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)N3CCc4ccccc43)cc(C)c2c1 33087779 VELJZDFFUGLACE-UHFFFAOYSA-N 469.632 4.255 0 40 JIAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)cc1 33453942 IAARHHGVXZGRME-LWUPDDLQSA-N 490.625 4.319 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccccc1Cl 33667326 MTSHYKPPMXGMLH-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5cccs5)CC4)[nH]c(=O)c23)C1 34791667 YBMVMSBNKAAAEB-HNNXBMFYSA-N 470.664 4.155 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 35062677 IVMHYACNCQQRSH-HUVFLSCGSA-N 466.578 4.500 0 40 JIAB Cc1cc(NC(=O)CN2CCN(C(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)CC2)no1 35292536 GMNZSTLUXGYQFS-UHFFFAOYSA-N 487.482 4.142 0 40 JIAB C[C@@H](SCC(=O)Nc1ccccc1Br)c1nc(N)nc(Nc2ccccc2)n1 36393319 LUZYAKCQPJZNFP-GFCCVEGCSA-N 459.373 4.393 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 44842672 AOSLGVMUOAHDKJ-WEVVVXLNSA-N 455.363 4.438 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 44883679 XXJPQGLJODHDIY-NSHDSACASA-N 465.786 4.299 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 44885984 SSQOZAMWCKDLKW-DVECYGJZSA-N 450.560 4.137 0 40 JIAB CCC(=O)Nc1cc(-c2ccccc2)nn(CC(=O)Nc2ccc(Br)c(C)c2C)c1=O 46079271 USRZRHAXXIIBNT-UHFFFAOYSA-N 483.366 4.277 0 40 JIAB CCOc1cc(C(=O)OC)cc(NC(=O)[C@@H]2CCn3c(C(=O)c4ccccc4)ccc32)c1OCC 51364501 SLTINSBHNRACKW-LJQANCHMSA-N 476.529 4.429 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c(Cl)c1 57427000 DKSKWKPWEGPNRK-UHFFFAOYSA-N 467.978 4.490 0 40 JIAB CCCCn1c(SCC(=O)NCc2ccccc2Br)nc2ccsc2c1=O 57478665 ASDLBNZVVZPXQV-UHFFFAOYSA-N 466.426 4.429 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643196 XRAXUAZMTJVGJV-UHFFFAOYSA-N 486.526 4.352 0 40 JIAB COc1ccc(CCC(=O)N2CCCN(C(=O)c3cc(-c4cccc(Cl)c4)on3)CC2)cc1 58172591 BHAVIYPFUOFMTQ-UHFFFAOYSA-N 467.953 4.311 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1cccc(OCc2cscn2)c1 58191326 HWXJAZRWAAYKRE-UHFFFAOYSA-N 455.355 4.294 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 64165487 DJEIXMPUWMBXGD-AOUJKTHWSA-N 467.953 4.096 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1O 64743356 QKPQPNTXIHIWCH-UHFFFAOYSA-N 477.468 4.261 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)cc1C 67695051 PXZXIBXDBBEIPO-UHFFFAOYSA-N 471.941 4.321 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc12 89568289 CYUUEEBSFDUIQD-IBGZPJMESA-N 452.605 4.260 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335885 NZCKPZXQAHHDRC-OAHLLOKOSA-N 478.469 4.325 0 40 JIAB COCCCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccccc1 96609289 MNFCBXUHURINHU-XUTLUUPISA-N 467.410 4.305 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 222945835 ZVIHZKIIBKOHSM-IBGZPJMESA-N 470.635 4.486 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 223585492 NOIJSBNYOOXGDC-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cc(Cl)ccc2C)cc1 223602777 QKLKBQCRZBJKNI-UHFFFAOYSA-N 487.021 4.485 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(Cl)cc2)cc1 223739644 QMRFQZXDJIBDGB-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223917027 LAZPBUPSMYHPQU-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O 224661701 IAFQCGPNKHFOSW-MRXNPFEDSA-N 450.973 4.042 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c(OC)c1 224801505 LWXBZWZMLHTLNL-NWVWQQAFSA-N 464.591 4.256 0 40 JIAB O=C(COc1ccc(I)cc1)Nc1nnc(-c2ccc(Cl)cc2)s1 225014778 XVKUXUJBNNXILB-UHFFFAOYSA-N 471.707 4.481 0 40 JIAB CCOc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225173143 RWGWYPVCMJMMJP-UHFFFAOYSA-N 491.635 4.228 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225222060 WXPRULNJDCBUFY-NRFANRHFSA-N 458.986 4.377 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(Cl)c3)CC2)cc1 225476468 BAHWQCIMNUMTHG-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(C)s1 225659591 YVQGVKMIOVCVDX-FCHUYYIVSA-N 452.605 4.461 0 40 JIAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013683 OVUMQFVCSWVYFU-UHFFFAOYSA-N 473.480 4.231 0 40 JIAB CCOc1cc(C(N)=O)cc(I)c1OCc1cccc(Br)c1 226326572 RMTBDANXGZBYDA-UHFFFAOYSA-N 476.108 4.130 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccnc3ccccc23)CC1 257241434 HYAJXHKMVCFOCM-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB Cc1ccnn1CCC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 257293547 QQADNSQFVLDPFZ-LJQANCHMSA-N 452.990 4.164 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCCC[C@H]2CN(C(=O)CCc3ccccc3)C[C@H]21 257343727 ZUDPTAPZWGSRNH-AHKZPQOWSA-N 470.617 4.326 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1C 408556972 FNUREPOSMZLLRM-MRXNPFEDSA-N 466.987 4.095 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc1Cl 408595561 QSXDLZMQICHBBZ-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N(C)Cc1ccccc1 408618341 FOWLOTFSGGFJOR-UHFFFAOYSA-N 464.587 4.174 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)cc(C)c1Br 408665446 FHEYVRJDMMQNNT-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@@H]21 408668637 VGAIJQMXHQSJIB-XWRIVVANSA-N 486.446 4.203 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408670580 SQWBSMVTEFDSEK-RWAPRDRVSA-N 488.584 4.442 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)NCc1ccccc1 408677713 QXUCGUZFQLTSMT-UHFFFAOYSA-N 464.465 4.445 0 40 JIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3ccccc3OC)CC2)cc1 408680048 YCDARODPWILYMT-UHFFFAOYSA-N 469.541 4.155 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1 408694194 FFNMMOJDDJJKJW-UHFFFAOYSA-N 459.008 4.075 0 40 JIAB COc1ccc(CCNC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409065762 TZWYTVZOAKZFBJ-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)cc2)C1=O 409233695 HKEUMZAELYSALZ-HZHRSRAPSA-N 471.513 4.114 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 409327563 KUYGJNHDGZIZOF-AWEZNQCLSA-N 457.987 4.253 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 409356706 GHIHWBKSVXQXNS-LJQANCHMSA-N 475.977 4.466 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409383980 SUYBNFLBGCLZMG-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc(CN2CCC[C@](COc3ccc(C)cc3)(OC)CC2)cc1OCCn1cnnc1 585270154 CMLUTMVVLJMZGS-MHZLTWQESA-N 480.609 4.124 0 40 JIAB CO[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585274362 JQIFQOYWGHVPLC-SANMLTNESA-N 486.012 4.302 0 40 JIAB COc1ccc(-c2cccc(C(=O)N3CCC4(CC3)C[C@H](N(C)C(C)=O)CCO4)c2C)cc1 585294331 YXIGWYTVTLSGME-JOCHJYFZSA-N 450.579 4.303 0 40 JIAB Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)oc2ccc(F)cc12 643557864 YLRXJEQVUZKOMS-MUUNZHRXSA-N 494.563 4.355 0 40 JIAB COc1cccc(OCC(=O)N2CCOCCOc3ccc(C)cc3Cc3cccc(c3)C2)c1 643572283 FWVIKAUKNLTKFE-UHFFFAOYSA-N 461.558 4.411 0 40 JIAB CN1CCCCCCN(C(=O)c2cnc(N)s2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582182 NVDXVNMJYCNHFD-QUCCMNQESA-N 456.612 4.204 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccnn3C)CC2)C(=O)N1 2037949742 YEKZQSZWYNCLFO-QHCPKHFHSA-N 480.653 4.369 0 40 JIAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 916845 MCEKQMZKPPOEGJ-UHFFFAOYSA-N 494.661 4.020 0 40 JIAB Cn1c(=O)sc2cc(S(=O)(=O)NC[C@@H](Cc3ccccc3F)c3ccccc3)ccc21 1425218 QAHHPGVJLVWSJS-GOSISDBHSA-N 456.564 4.044 0 40 JIAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1 2102065 UIJRIVDBSAZYHG-UIIXEIKNSA-N 487.600 4.449 0 40 JIAB biogenic COc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N(C)C1CCCCC1 2263535 UHRMRVSTEXBGRQ-UHFFFAOYSA-N 465.579 4.215 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 2410434 SZYMLMMGLFHUDR-HSZRJFAPSA-N 450.535 4.087 0 40 JIAB CCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(Cl)cc3)C=C2C(=O)OC)cc1OC 2797012 LOHFRGJHHNTDSD-UHFFFAOYSA-N 471.937 4.461 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1OC 3428929 DTDCUEFSOYBMLF-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2C[C@@H]2CCCO2)cc1Cl 4410926 WNWWWZLBSYKPSK-SFHVURJKSA-N 476.002 4.033 0 40 JIAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6410230 XFVBIMONTWAPOK-UHFFFAOYSA-N 453.608 4.067 0 40 JIAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@]1(C)O 8425766 XYXFTTCWUASWPB-OVCNXMPXSA-N 483.399 4.172 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCCCc3ccccc3)cs2)cc1 8850522 UJCNJSRNGIEBAP-UHFFFAOYSA-N 482.631 4.124 0 40 JIAB Cc1cc(OCC(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 8869847 BDYFNTWNARDJAA-HXUWFJFHSA-N 457.979 4.396 0 40 JIAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 8968162 GXYQMOQLDPNGDN-KRWDZBQOSA-N 459.973 4.034 0 40 JIAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)c1nc2ccccc2s1 9067376 KISRTSWQXKMVNI-HXUWFJFHSA-N 485.562 4.415 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 9176843 IHLBLIHVFMISSX-INIZCTEOSA-N 492.626 4.500 0 40 JIAB Cc1c(NC(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)c(=O)n(-c2ccccc2)n1C 9223460 YSYVOBKCWLVOLA-UHFFFAOYSA-N 498.406 4.368 0 40 JIAB CSc1nnc(CCCNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)n1C1CCCC1 9338427 NEEJRKSLYGHYMG-UHFFFAOYSA-N 499.662 4.279 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc(Cc2ccc3c(c2)OCO3)c1C 9390661 WGSRFNOKCRECAY-UHFFFAOYSA-N 469.515 4.432 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCOc2ccccc2)c1 9396716 LIBPWMVFHGPFAI-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cccnc2)c(Cl)cc1Cl 9469580 WHZAEXCTRYLXTP-UHFFFAOYSA-N 494.400 4.148 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 9511231 DPBKZVPXSKXPMZ-RUZDIDTESA-N 496.567 4.391 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N(CCc1ccccc1)Cc1ccccc1 9575618 ONDMGYRQNGHOBB-HHHXNRCGSA-N 473.598 4.103 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)n1 9600086 YWWMJPGZYXPJCU-UHFFFAOYSA-N 459.500 4.305 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4nc(C)sc4c3)CC2)cc1 9683978 JJMXRMDNRHOINY-UHFFFAOYSA-N 459.593 4.043 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc2ccccc2o1 9873333 CKYCWIOMICTPOU-INIZCTEOSA-N 478.526 4.496 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1)c1ccccc1 9949050 PTXMLBSBBCTCFU-OAQYLSRUSA-N 488.613 4.243 0 40 JIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10072536 QSHFTCDFHJKYPY-UHFFFAOYSA-N 492.597 4.126 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10111047 DRCWEKAAWPCAHT-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)cc1 10156774 PLPUVKPPDNSABG-UHFFFAOYSA-N 470.312 4.107 0 40 JIAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 10220680 GSQCSTSSQAPADO-UHFFFAOYSA-N 497.554 4.205 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccccc4)CC3)CC2)cc1 11452503 DAAODWMNSAACGC-UHFFFAOYSA-N 482.646 4.161 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCCC[C@@H]3CC)n(C[C@@H]3CCCO3)c(=O)c12 11772337 HRLDVFWYIHSPNL-IRXDYDNUSA-N 463.669 4.391 0 40 JIAB Cc1cccc(CNC(=O)c2cnn(-c3nccc(-c4ccccc4C(F)(F)F)n3)c2C)n1 12079890 ZWRKBNRZYCTERI-UHFFFAOYSA-N 452.440 4.290 0 40 JIAB CCS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 12507979 HPCODUDVPSKGOW-UHFFFAOYSA-N 461.405 4.319 0 40 JIAB O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12548021 USGGKEIUWILDPC-UHFFFAOYSA-N 466.588 4.029 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)Cc1csc(COc2ccc(Cl)cc2)n1 12767070 JWTVYHHYTADTGR-UHFFFAOYSA-N 450.969 4.269 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2csc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 12776605 PEYVCHAWUYLZHX-UHFFFAOYSA-N 470.616 4.166 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 12819498 WGBOXIUEVIXKTB-NRFANRHFSA-N 480.030 4.155 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 12984885 LVDKAZLTPJZTET-UHFFFAOYSA-N 498.432 4.125 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c1 12995929 SBQZZGIFCHLINJ-GDLZYMKVSA-N 496.567 4.142 0 40 JIAB Cc1ccc(Cn2c3ccccc3n3c(SCC(=O)NCc4ccc5c(c4)OCO5)nnc23)cc1 13084136 JZVIEBNMIXLVTK-UHFFFAOYSA-N 485.569 4.178 0 40 JIAB COc1ccc2cc([C@H](C)C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)ccc2c1 13108492 DCOKLQBBOIMIOD-HNNXBMFYSA-N 479.023 4.200 0 40 JIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCC(C(=O)OCC)CC1 13113546 DUQRCKWSWRFFJC-UHFFFAOYSA-N 478.998 4.459 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13150673 XNFOPTHKHSFXPC-OAHLLOKOSA-N 481.919 4.179 0 40 JIAB O=C([C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1ccccc1)N1CCCC1 13165324 RPSBYMXAUOQXIZ-JOCHJYFZSA-N 485.631 4.458 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(F)c2)cc1 13501445 JJXWIJHOBUCWLO-AREMUKBSSA-N 492.551 4.247 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1C(=O)N1CCC(C)CC1 13648242 ZZOPRYWFAPPKOJ-UHFFFAOYSA-N 465.015 4.132 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13649774 NWJSDKJFVGGUKH-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2c(c1)OCCO2 14271327 IXUDLDGZMHRAIG-UHFFFAOYSA-N 451.470 4.204 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(Cl)cc1C)n2C 14492527 MPUMMOJCOXXPIW-UHFFFAOYSA-N 463.003 4.137 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cccnc3N3CCCC3)c2C)cc1 14633112 DQSBOUZYGDWUJX-UHFFFAOYSA-N 461.562 4.391 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(Br)cc1C(=O)O 16283099 JKMYXZCUHNUIDW-UHFFFAOYSA-N 457.733 4.001 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C 16806440 ZSNXLXLJHLHOSF-HSZRJFAPSA-N 451.519 4.154 0 40 JIAB COc1ccc(C)cc1NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 17026417 JDIUABMVJYSNSF-MRXNPFEDSA-N 496.614 4.397 0 40 JIAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)OCc1cn(-c2ccccc2)nc1-c1ccccc1 19467415 IYJSZIWJPXQECY-UHFFFAOYSA-N 494.551 4.139 0 40 JIAB CCOC(=O)c1c(NC(=O)C[C@@H](NC(=O)C(F)(F)F)c2ccccc2)sc2c1CCC2 19892333 NMIBLLGLIRFHFK-CQSZACIVSA-N 454.470 4.162 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 20007465 FONWCRXRDPGHCX-ZEQRLZLVSA-N 478.614 4.087 0 40 JIAB CCc1nn2c(=O)cc(CSc3nc4ccccc4c(=O)n3-c3cc(C)ccc3OC)nc2s1 21602265 UVAYEPYWVLPPMW-UHFFFAOYSA-N 491.598 4.022 0 40 JIAB Cc1ccc2oc(-c3cc(NC(=O)c4nc(-n5cnnc5)ccc4Br)ccc3O)nc2c1 21721215 QXUWTGQKENSNOU-UHFFFAOYSA-N 491.305 4.499 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)OCO4)o2)cc1 22025526 SJFAWGPSTFGEQO-HNNXBMFYSA-N 454.552 4.281 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c(C)c1 22509996 FGRRXNIRRLCRII-HSZRJFAPSA-N 491.657 4.301 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)c1 22536891 UYQRBPIYMXOVMN-SFHVURJKSA-N 456.539 4.500 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1C 26418243 KMQUVBAOEKKBQV-JWASLOEQSA-N 484.637 4.246 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)c(OC)c1 28206999 XKFHEYXFCPFTSI-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB CC(C)OCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209180 DAPYAIZPNWMDQV-UHFFFAOYSA-N 464.584 4.410 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CN(CC)CC)cc1 32833330 DQUKJDZLHICPMF-UHFFFAOYSA-N 473.639 4.354 0 40 JIAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1cc(F)ccc1F 33255026 JHQWLKSGJVDWIA-UHFFFAOYSA-N 491.523 4.296 0 40 JIAB COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)cc1 33568188 JHYUFAUOWRQNTR-UNOMPAQXSA-N 455.517 4.321 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1 36659474 WMYYYHYACBQUTO-OAQYLSRUSA-N 458.580 4.216 0 40 JIAB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc(-c2cccs2)nc2c1cnn2CC 40033486 RMMRUWIQRGCNJK-UHFFFAOYSA-N 463.563 4.289 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399534 KSNUHAUIWBHOQK-LBPRGKRZSA-N 488.331 4.284 0 40 JIAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 40400055 SBSJYYUPEURODU-LJQANCHMSA-N 497.511 4.379 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 44874447 QKIKRFIJKPXMQO-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB CN(C[C@@H](O)CN1CCCC1=O)c1nc(CSc2ccccc2)nc2sc3c(c12)CCCC3 48355632 YVEKUZSJRMCXJZ-QGZVFWFLSA-N 482.675 4.282 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3[nH]ncc3c2=O)cc1Cl 51316608 WYHXBTCISDMBGF-UHFFFAOYSA-N 476.345 4.155 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c(C)c1 57494190 NPMSIYJICWTRFH-UHFFFAOYSA-N 455.486 4.056 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)ccc1F 57494288 KUHARTCEFYHPMD-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCOC(=O)[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1 60155307 ICUJDNFCTDSHPO-LOSJGSFVSA-N 458.558 4.086 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NC1CCCCC1)O2 64985450 GYYNJGVDEAWPHG-QHCPKHFHSA-N 456.608 4.389 0 40 JIAB CCN(CC)c1nc2nc(SCC(=O)Nc3cc(C)ccc3OC)n(C(C)C)c(=O)c2s1 65319430 DILAEKPHRIMIJD-UHFFFAOYSA-N 475.640 4.328 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)cc1OC 67319366 ASTVEGJSKZDSGW-MRXNPFEDSA-N 472.611 4.066 0 40 JIAB Cc1ccc(CN2C[C@H](C(=O)OCC(=O)c3cc(C)n(CCc4ccccc4)c3C)CC2=O)cc1 89632307 XJXGOVBSXUBSKB-RUZDIDTESA-N 472.585 4.431 0 40 JIAB COC(=O)[C@@H]1Oc2cc(C)oc(=O)c2[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 96335791 JRHUNPABBLSEHD-IFMALSPDSA-N 456.878 4.255 0 40 JIAB CC(C)n1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)NCc1ccc(F)cc1 101160555 URTXBYZIBAVRTH-UHFFFAOYSA-N 470.570 4.159 0 40 JIAB CC[C@@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)C(=O)c1ccccc1 101231821 LVVBGBNWVMAVBE-FJPLUDPYSA-N 455.510 4.062 0 40 JIAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)cc1 101282207 YBIGDJMCPNJLEG-UHFFFAOYSA-N 458.905 4.411 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 104066658 MAIRNOZOLLQOQZ-ZGXQKNMLSA-N 450.572 4.161 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccccc2Sc2ccc(Cl)cc2)C1=O)N1CCOCC1 106693734 ZOSONGLVOSXQMW-UYRXBGFRSA-N 474.991 4.386 0 40 JIAB COc1ccc(C)cc1NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 222736083 FLRTWZAUCIYYMD-RGEXLXHISA-N 452.532 4.492 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2cccc(C)c2)cc1 222873550 WSGBUBILRIAMGE-KQWNVCNZSA-N 450.560 4.417 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C(C)C 223388835 SJGOPEIHJOSGPS-VQTJNVASSA-N 458.624 4.405 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(C)cc2C)cc1 223547787 CBAPUSZROMRSLB-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223574326 DTAQVWWKPDDANH-NDEPHWFRSA-N 490.600 4.387 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223713792 IAPDWOWYYDQKRJ-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 223867623 JBJXSHTXVYULBN-HNNXBMFYSA-N 493.006 4.035 0 40 JIAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1ccccc1)CCCC2 224072247 HRYYBJYJUBPIEL-UHFFFAOYSA-N 464.587 4.347 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224690225 JDYNEARBWJZYPM-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 224888670 ILOAGWDWOPDKMX-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225070985 OCFLVXVEURKZFD-PMACEKPBSA-N 457.574 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C 225786350 IHTXYWQFPLFWDQ-UHFFFAOYSA-N 496.651 4.111 0 40 JIAB CS(=O)(=O)Nc1cc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)ccc1Cl 225970653 RIBHOPHIZKWMRD-UHFFFAOYSA-N 467.378 4.145 0 40 JIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3C)c2)cs1 226054744 HAJPSYQSRWRBKU-UHFFFAOYSA-N 473.620 4.379 0 40 JIAB CCc1nccn1CCCOc1cccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)c1 257215006 COGYVJHIPLUJNL-UHFFFAOYSA-N 467.585 4.460 0 40 JIAB O=C(CN1CCC(Cc2ccccc2)CC1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257264684 LVPYPDCHCQHKAX-MUUNZHRXSA-N 461.606 4.349 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 260805391 CCGOQVYYGOPJTM-YADARESESA-N 452.576 4.064 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc(Cl)cc1 408557192 LZECJLDTZHXCDG-UHFFFAOYSA-N 474.922 4.173 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(C)c1 408562213 YFEQBEVCBUJXIB-RUZDIDTESA-N 468.663 4.494 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)N1CCCCC1 408562248 OIKYOLGROVFQMC-UHFFFAOYSA-N 485.347 4.110 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1 408616506 ZHRKBNPPPSXONT-LJQANCHMSA-N 475.520 4.146 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccccc2)cc1 408626030 YAPXDWLLSWZGRT-HXUWFJFHSA-N 452.576 4.154 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1 408656368 HPWFJDQQELNXES-SFHVURJKSA-N 454.482 4.008 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(C)c2)cc1C 408675337 WDULGJYEFTUSIX-UHFFFAOYSA-N 482.558 4.201 0 40 JIAB COc1cccc(C(=O)N2CCC(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)CC2)c1 408971860 RDGHGSNQQJIQMX-UHFFFAOYSA-N 497.639 4.481 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 409060489 WIOHNQABLHMRIO-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB COCCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 409123828 FBUXHKNREKJDCM-UDWIEESQSA-N 453.495 4.102 0 40 JIAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21 409129244 RITYNNURMBNGHE-JAIQZWGSSA-N 469.950 4.298 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)ccc1OC(C)=O 409154695 PONHCJPIWNWBSB-VXLYETTFSA-N 474.922 4.339 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Br)c3)n2N)c1 409166583 DFUULEDIFKUSRC-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB CC[C@H](C)NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409196798 XWQKPLVHAQAQDM-AWEZNQCLSA-N 473.820 4.208 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409273309 XAZHOPWROVJBCH-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB O=C(Nc1cccc(N2C(=O)CNC2=O)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 523567184 QQPFMBDASGTJSC-OPXMRZJTSA-N 496.567 4.308 0 40 JIAB O=C(O)CCc1ccc2c(c1)CN(Cc1ccccc1C(F)(F)F)CC(=O)NCCCCCO2 643571661 JZFBDFVDRMVMRB-UHFFFAOYSA-N 478.511 4.404 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)COc2cccnc2)Cc2ccccc21 643588771 IVGMUMPCUWXDGU-UHFFFAOYSA-N 480.653 4.230 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccc(C)cc3)C(=O)C2)cc1 1615056090 URQDUUGTDQUZJR-HHHXNRCGSA-N 482.584 4.030 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3C[C@H](C)O[C@@H](C)C3)n2)cc1 920494 TVRJIDHWHOHFHI-KBPBESRZSA-N 455.502 4.289 0 40 JIAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 931911 WQCBOLSQZSMNDH-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB O=C(c1cccc(F)c1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378130 OYXXXPLQWZQHBN-UHFFFAOYSA-N 462.452 4.420 0 40 JIAB Cc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1 2107810 GAUSCMGYPNKQQV-NEKDWFFYSA-N 479.536 4.090 0 40 JIAB biogenic COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 2231588 ZCPXEGOKYXYPQK-JWQCQUIFSA-N 466.497 4.286 0 40 JIAB CCOC(=O)c1c(NC(=O)c2noc3c2CCc2cc(OC)ccc2-3)sc(C(C)=O)c1C 2466079 QNNBENNIPLYHEU-UHFFFAOYSA-N 454.504 4.450 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NC(=O)NCc1ccccc1 2616406 YVHJEPMGGYUYTC-UHFFFAOYSA-N 475.549 4.251 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1 3258283 OJKVDLFTCWWQGQ-IBGZPJMESA-N 452.576 4.271 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)c12 3302805 BDXXLNANADTIOR-UHFFFAOYSA-N 491.573 4.239 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)c1 3882115 SVPCZEQXXFIDEQ-LADGPHEKSA-N 467.481 4.358 0 40 JIAB biogenic COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4)c(=O)n2C3)cc1 6137772 JNBZVYWEKYFPRY-ZWKOTPCHSA-N 473.533 4.152 0 40 JIAB biogenic,in-vitro C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)c(F)c1F 6141690 KRLUAIMOONYHCG-NSHDSACASA-N 484.477 4.150 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1 6528669 NKNJAYRDBPCCJL-UHFFFAOYSA-N 469.588 4.019 0 40 JIAB COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC 8606615 GODMEZVGJYJFKY-DEOSSOPVSA-N 475.501 4.455 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(-n2ccnc2)cc1 8719895 NUASZSOGMKUCSU-SFHVURJKSA-N 496.614 4.015 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)[C@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 8764705 RRPPNDTZAUTCBW-DEOSSOPVSA-N 481.556 4.256 0 40 JIAB biogenic COc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3c4c(sc32)COC(C)(C)C4)cc1 8769951 VVWGELIOIRKCLF-UHFFFAOYSA-N 497.617 4.229 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(OC)c(OC)c3)cs2)cc1 8851575 XSEPNQJVFIMETG-UHFFFAOYSA-N 473.576 4.081 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 9042864 AHZGRDDWOUVJIH-VKJFTORMSA-N 461.948 4.288 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2cccs2)cc1 9125090 YTJNCDTTYLMGDQ-OZXSUGGESA-N 459.571 4.046 0 40 JIAB O=C(NCc1ccco1)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCC2 9130462 VZCZCVKSHMUOSL-UHFFFAOYSA-N 494.960 4.211 0 40 JIAB Cn1c(Cc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)nc2ccccc21 9199008 MJBSKEFUSDYNBC-UHFFFAOYSA-N 452.605 4.462 0 40 JIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 9216630 SATHWEOAFNZKQR-UHFFFAOYSA-N 487.940 4.424 0 40 JIAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O 9260824 COHASLCFGUCQCO-LZYBPNLTSA-N 477.336 4.147 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)sc1C 9289766 YVLCRRDEQQFBMP-DGCLKSJQSA-N 479.031 4.152 0 40 JIAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9303667 ZJPIRHWYSSZSTN-LBPRGKRZSA-N 465.004 4.017 0 40 JIAB COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(Br)cc1Br 9329257 APFFBTZBZSMHFL-JTQLQIEISA-N 486.135 4.351 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(Cl)c1 9390945 CQSLFJDGKCECEC-UHFFFAOYSA-N 489.041 4.409 0 40 JIAB CC(C)c1ccccc1-n1c(SCC(=O)N2CCNC2=O)nnc1-c1ccc(Cl)cc1 9464350 AHJYVOKLJUOHRO-UHFFFAOYSA-N 455.971 4.355 0 40 JIAB CCCCn1nnnc1CSc1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCC3 9588776 ZQGJFAFWQDQXID-UHFFFAOYSA-N 468.608 4.023 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9633637 WBRVZUNZHKPIGE-IBGZPJMESA-N 490.025 4.006 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnnn2Cc2cccs2)cs1 9640930 DLSVTEOJIRPGPF-UHFFFAOYSA-N 458.594 4.225 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 9667756 KZRUROXRGDHFSY-IBGZPJMESA-N 471.623 4.340 0 40 JIAB CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c1 9707584 KNMSCJAOKKUPOT-UHFFFAOYSA-N 472.592 4.276 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)cc1 9765756 XTMIZJKYNCHEKX-IBGZPJMESA-N 482.650 4.330 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccc(OC)c2OC)c2c[nH]c3ccccc23)cc1OC 9789806 NVXRNOGYTPJECV-NRFANRHFSA-N 496.585 4.313 0 40 JIAB COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)Nc3nnc(-c4ccccc4)o3)sc1-2 9959822 UDAGIVXFKRTTCH-UHFFFAOYSA-N 461.499 4.368 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCCCc2ccccc2)c1 10216872 GDNDFOOAPVDJMZ-QHCPKHFHSA-N 492.645 4.252 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)c(OC)c1 10326929 DPOVHBBDBPPSJT-KRWDZBQOSA-N 466.559 4.404 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cc2c(cc1Br)OCO2 10947020 KRCNEUCVRMGDAW-SFHVURJKSA-N 461.337 4.061 0 40 JIAB CC(C)CN(C(=O)c1cc(-c2cccs2)nc2c1cnn2C(C)C)[C@H]1CCS(=O)(=O)C1 11220511 QISFYKRLFIAPKU-INIZCTEOSA-N 460.625 4.026 0 40 JIAB Cc1ccc(NC(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(C)c2=O)cc1C 12236963 IJPDPYLJMGKAIE-UHFFFAOYSA-N 490.507 4.399 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12605643 WQDQYOJQNHYERX-LLVKDONJSA-N 482.381 4.234 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1cccc(F)c1 12754361 XFKCNPQEXITQRD-QHCPKHFHSA-N 490.000 4.337 0 40 JIAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Br)cc3)C2=O)cc1 12792741 HJQFILLLLNWVIA-HSZRJFAPSA-N 486.366 4.084 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)CC(=O)Nc1ccccc1C(F)(F)F 12818725 KYXKLZAUPDIQHU-UHFFFAOYSA-N 466.460 4.477 0 40 JIAB Cc1sc(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)nc1-c1ccc(OC(F)F)cc1 12863708 LEZWEPSUDSSPFZ-UHFFFAOYSA-N 478.521 4.303 0 40 JIAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12974521 QFENAQHGHIZFLE-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13031624 UPCVANAXXMWTSA-SANMLTNESA-N 489.645 4.468 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3cc(=O)n4cc(C)ccc4n3)c2Cl)cc1 13098059 TVYAWACFQHIGSV-PKNBQFBNSA-N 462.937 4.275 0 40 JIAB CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(C)c1ccc(Br)cc12 13635520 LIDVDWUMJWAYDZ-QHCPKHFHSA-N 467.367 4.128 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)CC1 13669635 YWFPYSFROUGCLR-UHFFFAOYSA-N 498.476 4.427 0 40 JIAB COc1ccc2oc(=O)c(-c3ccc(OCC(=O)Nc4cccc(NC(C)=O)c4)cc3)cc2c1 13688750 VZQZRIIYDGJBJJ-UHFFFAOYSA-N 458.470 4.445 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c3ccccc3n2)o1 14108865 DZRPEPYCSJIOIL-UHFFFAOYSA-N 495.532 4.216 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(COc4ccc(F)cc4)o3)CC2)c1C 14248404 IABGZGFFDJLDJW-UHFFFAOYSA-N 465.525 4.011 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(C)cc1 14413677 URTSIALGGRLDIW-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2I)on1 14566294 CMBPFRPBBLUXMF-ZETCQYMHSA-N 469.062 4.078 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4Br)c3)nc2s1 15772075 FMCCANMXIOGLSL-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(=O)NCC1CCCCC1 16044368 DIPNLEQSDRNYFE-KRWDZBQOSA-N 493.025 4.407 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 16141986 HGXODQDZMBAULY-HSZRJFAPSA-N 478.561 4.128 0 40 JIAB COc1ccc(C[C@H](NCC(=O)NCCc2c[nH]c3ccccc23)c2ccc(OC)cc2)cc1 16694983 MBYPDGFRSLNKFQ-MHZLTWQESA-N 457.574 4.417 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c1 16944930 RWTKMKFKFKOWJU-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 17248315 YLBQKNIKKRXECL-UHFFFAOYSA-N 463.559 4.429 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 18583103 SOLVFWTXXMLNNF-KRWDZBQOSA-N 472.014 4.244 0 40 JIAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 20107402 GUUDMHBNZQMCJZ-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)N3CCNC3=O)nnc2-c2ccccc2Cl)c1 21602891 WDTNMNURDWJYDO-OAHLLOKOSA-N 455.971 4.237 0 40 JIAB COc1ccc(-c2nc(NC(=O)CCNS(=O)(=O)c3ccc(C)c(C)c3)sc2C)cc1 22065744 ZVACHPHJHSACGD-UHFFFAOYSA-N 459.593 4.051 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1 22233348 UITNXCKLGOCZDK-UHFFFAOYSA-N 476.957 4.141 0 40 JIAB COc1cccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 22305342 VNPOMOPOCIJUPD-DEOSSOPVSA-N 450.560 4.084 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)CC2)cc1C 22539907 NVIVWKSKUHCLSW-FQEVSTJZSA-N 458.624 4.207 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)N(C)C)c1 23236785 BWEZXIWVBXTWAD-NHCUHLMSSA-N 466.409 4.176 0 40 JIAB CCOc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1ccccc1Cl 23471962 IXZGPKOPKATEJF-OAHLLOKOSA-N 471.823 4.140 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N[C@@H](c2ccc3c(c2)CCC3)c2cccs2)cc1 24709392 PECRLDHKYBEWQB-DEOSSOPVSA-N 452.601 4.432 0 40 JIAB COc1ccc2nc(C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)ccc2c1 24882378 WPQTZIRQXQYRLT-UHFFFAOYSA-N 455.470 4.154 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)sc(C)c1C 26768003 VRSDXNWFBOPZBC-CQSZACIVSA-N 453.607 4.073 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)ccc1Cl 27663997 YCXKZIZJLQIGMT-GJZGRUSLSA-N 474.381 4.424 0 40 JIAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(Br)c2)c1=O 28539070 RVFXYCKKHABEHA-UHFFFAOYSA-N 477.384 4.474 0 40 JIAB COC(=O)c1cccc(NC(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)c1 32074873 IVNLHBLCBSQBPB-UHFFFAOYSA-N 469.497 4.500 0 40 JIAB COCCNC(=O)c1nn(-c2cc(Cl)ccc2Cl)c2c1Cc1cc(OC)c(OC)cc1-2 32089224 QDKQWFFPPHTVHP-UHFFFAOYSA-N 462.333 4.144 0 40 JIAB CCN(C(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12)C1=CCCCC1 32724077 VJOGOZAYQBEIGU-UHFFFAOYSA-N 489.601 4.441 0 40 JIAB Cc1ccc(C)c(CSc2nnc3n(C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n23)c1 33256828 WYTGAECSWZCGSI-UHFFFAOYSA-N 461.591 4.163 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1nnsc1NC(=O)N1CCCC[C@H]1c1cccnc1 33436064 DBOCKPWIPPZMDE-FQEVSTJZSA-N 475.578 4.146 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccccc3Cl)C2=O)cc1OC 33469773 WFYRLWWDPCERAU-DEDYPNTBSA-N 474.966 4.143 0 40 JIAB COc1cc(C(=O)Nc2cc3c(cc2[C@H](O)c2ccc(C)cc2)OCCO3)cc(OC)c1OC 39400729 ZCHRPRMNIQTBAW-XMMPIXPASA-N 465.502 4.126 0 40 JIAB O=C(Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O)c1ccc(Cl)cc1Cl 40387780 XJYQJGIAWXHZJR-UHFFFAOYSA-N 450.285 4.402 0 40 JIAB O=C(COc1cccc2ccccc12)Nn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40395851 KIGYTNOBSCKOFO-UHFFFAOYSA-N 496.914 4.062 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(F)c(F)c2)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914695 KRMNIOMRPHEXQE-UHFFFAOYSA-N 456.478 4.130 0 40 JIAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4Cl)no3)c2=O)cc1 48986399 MEJYWTCIAWAFGV-UHFFFAOYSA-N 480.933 4.364 0 40 JIAB Cc1cc(-n2nnc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2C)ccc1Br 51317442 ZFIMAESDQKOZPW-UHFFFAOYSA-N 474.790 4.262 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)c1 57493020 CXGLDYHPXMQFGE-UHFFFAOYSA-N 451.573 4.191 0 40 JIAB C[C@@H]1CCC[C@H](N(Cc2c(F)cccc2Cl)C(=O)C2CCN(S(C)(=O)=O)CC2)[C@@H]1C 58182321 VCMZNOAMFDOBRY-ZOCZFRKYSA-N 459.027 4.304 0 40 JIAB COc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1 62591937 RWODSTGLGBVBDW-UHFFFAOYSA-N 491.613 4.316 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89942371 LDARTXSUJBKZNX-ZWKOTPCHSA-N 464.031 4.187 0 40 JIAB Cc1cc(O)c(-c2ccnc3nc(Nc4ccc(Oc5ccccc5)cc4)[nH]c(=O)c23)c(=O)o1 101449181 HGKGOVDDNKLCQB-UHFFFAOYSA-N 454.442 4.488 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)sc2c1CCC2 101886664 FTEGSVHUGXPQSQ-JXKJVBJKSA-N 496.423 4.239 0 40 JIAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@]32C(=O)Nc3ccccc32)cc1OC 106222953 RZWGFKMNJCQJCE-RXFWQSSRSA-N 457.486 4.061 0 40 JIAB CC(C)=CCOc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)oc2c1C 208179871 OLZQIITXGLOYDE-LEWJYISDSA-N 488.584 4.105 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc2sncc2c1 222766176 FLOGZKMSEHDCGG-UHFFFAOYSA-N 459.593 4.233 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc(Cl)c(Cl)c1 223521028 GRKSWPFSEQTPOE-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223956411 DRMFBEFPZTTZAR-IBGZPJMESA-N 453.004 4.005 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)S(C)(=O)=O)c1 224692580 HAJJVLVFWLIUGG-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CN(c1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1)S(=O)(=O)c1ccccc1 224848630 GQIGUMCEOQPUSG-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1 224858303 BYBOLLCRGPIWEI-UHFFFAOYSA-N 460.640 4.422 0 40 JIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 225553695 JMZQAHWRLFVQNG-IERDGZPVSA-N 493.025 4.168 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1 225660323 FPANLKOIMRGOAQ-CLJLJLNGSA-N 498.612 4.277 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)Cn2ccc(=O)c3cc(Br)ccc32)cc1 225731286 CMOIKZDEHWQEAE-UHFFFAOYSA-N 457.324 4.360 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)CC2)cc1 225853358 BNZJNHGMWLXWIY-UHFFFAOYSA-N 491.038 4.347 0 40 JIAB COc1ccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3Cc2ccnc(N3CCCCC3)n2)cc1 257237540 HGZPNVWFALMESA-LOSJGSFVSA-N 463.626 4.021 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)c2ccc(-c3cnn(C)c3)nc2)n1 257278772 ODPWQKXZFBFMSX-HSZRJFAPSA-N 471.540 4.122 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl 257289347 PYFXHMKSUZJHTH-HHHXNRCGSA-N 489.056 4.074 0 40 JIAB CN1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccccc4Cl)CC3)cn2)C1 257310115 UDTHJZRIOKHAGB-LJQANCHMSA-N 466.973 4.015 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408640689 BMJQNVXSQOMTCR-AVICWDJOSA-N 488.971 4.412 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1 408660955 ACWLDNPUPCWKRY-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408668672 VLGKKPISEHVSDE-UHFFFAOYSA-N 450.413 4.199 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)[C@H]1COc2ccccc2O1 408921128 SSNPOBWUOSVJQX-HXUWFJFHSA-N 478.448 4.285 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccccc1 408926788 QMYJYBGZFXOKHK-UHFFFAOYSA-N 466.559 4.178 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21 409127852 QPFPHRKONIFVBJ-BKUYFWCQSA-N 468.506 4.459 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409129071 UFJNNYSXSCNCIH-SFHVURJKSA-N 451.596 4.445 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1ccc(Cl)cc1 409160518 QUHAYEOBAFWMCR-GHXNOFRVSA-N 488.690 4.213 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409355062 ITVMHZNBUFYLMG-CLVCIHKQSA-N 484.025 4.251 0 40 JIAB Cc1cc(NC(=O)c2cc3c(s2)-c2ccccc2C(C)(C)C3)n([C@H]2CCS(=O)(=O)C2)n1 588357060 FIHQKMDZHYTPMG-INIZCTEOSA-N 455.605 4.366 0 40 JIAB CN1CCCCCCN(C(=O)c2csc(N)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582401 XWTRIPFMLPODFU-CTNGQTDRSA-N 456.612 4.204 0 40 JIAB CCCn1ccnc1CN(Cc1nccn1CCC)C[C@H]1CC[C@@H](Oc2cccc(F)c2)[C@@H]1O 643587963 RGHRDSFBUSKMJP-ROSOWXQZSA-N 469.605 4.259 0 40 JIAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@H]2c1ccc(OC)c(OC)c1 1547208909 GPAGERIOXMOYFN-QHCPKHFHSA-N 461.518 4.155 0 40 JIAB C=CC(=O)N1CCN2c3c(cnc4c(C)c(-c5c(O)cccc5F)c(Cl)cc34)OC[C@H]2C1 1775953391 BATBWOGNVDIMCI-CQSZACIVSA-N 453.901 4.304 0 40 JIAB Cc1ccc(-n2cc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)nn2)cc1 1889303101 WYWAKLVXOQJUNT-UHFFFAOYSA-N 493.475 4.380 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 825775 TXUMECRCGLIMCR-OHTDUKGKSA-N 453.538 4.473 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 891884 MITDXVOVELYFQX-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O 926909 SZGSJNBABFGSJR-UHFFFAOYSA-N 488.592 4.208 0 40 JIAB COc1cc(OC)cc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)c1 932264 BFFAJGJCAZXUAH-UHFFFAOYSA-N 459.616 4.266 0 40 JIAB CCn1c(SCc2ccc(OC)cc2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 1391749 NQMKTTFIRILEDU-CQSZACIVSA-N 467.016 4.292 0 40 JIAB CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2cn(CC)c3ccccc23)sc2c1CCCC2 2461683 INFYIXMTPWJFSA-UHFFFAOYSA-N 474.604 4.191 0 40 JIAB aggregator C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 2643485 QDHHAOLTMSUHHM-KRWDZBQOSA-N 499.614 4.169 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C1 2723581 CZRSVKKOYXNKGU-STQMWFEESA-N 480.999 4.370 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c3)cc2C1=O 2888718 IGYTWGYGGQXXRZ-UHFFFAOYSA-N 483.476 4.312 0 40 JIAB Cc1c(NC(=S)Nc2ccc(OC(F)F)cc2OC(F)F)c(=O)n(-c2ccccc2)n1C 3228732 PSXCHDWHLDQCIN-UHFFFAOYSA-N 470.448 4.496 0 40 JIAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 3259610 AVXJDMKYKRPEGS-OAHLLOKOSA-N 472.542 4.137 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1OC 3322754 RKIZQNPJSKXZRF-OAHLLOKOSA-N 468.531 4.052 0 40 JIAB C[C@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CS2 3378105 XHIFUOUMAUFXOL-VGSWGCGISA-N 460.939 4.068 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 4647193 HLINIJWBXLPDFC-XMMPIXPASA-N 478.570 4.146 0 40 JIAB O=C(CC1=N[C@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1ccc(F)cc1)c1ccc(F)cc1 5664093 DNCPCJVZLNXTCN-SANMLTNESA-N 471.463 4.439 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 8430268 DVVYRNZGEZEMFZ-INIZCTEOSA-N 489.366 4.081 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCCc1ccc2c(c1)OCCO2 8751247 KRXVBLKXODBJKQ-UHFFFAOYSA-N 469.541 4.351 0 40 JIAB CC[C@H](C)n1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nc2ccccc2c1=O 8849767 IRXBFYBWQQVGNJ-SFHVURJKSA-N 466.607 4.140 0 40 JIAB COc1ccc([C@H](CC(=O)O)NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c2ccccc12 8878352 QQBTVHISLTXTGC-IBGZPJMESA-N 493.512 4.009 0 40 JIAB biogenic Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994913 JOFQVTABCBFNHR-RUZDIDTESA-N 476.577 4.387 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 9058059 OTPNGXGNSSDYQA-UHFFFAOYSA-N 499.336 4.261 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1 9097243 LLQRMCCKOCCQLF-UHFFFAOYSA-N 493.629 4.465 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c1C 9158768 SXZBNLHZXLKMKW-UHFFFAOYSA-N 455.536 4.111 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)CC1 9208449 QYARXLGSBMGVLT-INIZCTEOSA-N 484.647 4.372 0 40 JIAB COc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238402 LHYRMLGCDCMHDZ-RTWAWAEBSA-N 461.522 4.491 0 40 JIAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)n1 9302582 DFXVYPSBWWLIOU-SNVBAGLBSA-N 485.422 4.187 0 40 JIAB COc1cccc(CN(C)C(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c1OC 9318018 QYLKXEFCSFGMJJ-UHFFFAOYSA-N 477.384 4.002 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3nccn3C)cc2)cc1 9337995 OQQCHRPWLFWWCZ-QGZVFWFLSA-N 470.620 4.387 0 40 JIAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)[C@@H]1COc2ccccc2O1 9391415 BAVIEYROASQLLM-INIZCTEOSA-N 464.284 4.193 0 40 JIAB CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9467160 YKGGHVJXHNIMOX-JOCHJYFZSA-N 477.586 4.116 0 40 JIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 9535287 KHDMNZQIIMUGQR-INIZCTEOSA-N 456.593 4.122 0 40 JIAB COc1ccc(CN(C)C[C@H](O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 9585683 IMVTXWGTGSCGQI-QHCPKHFHSA-N 451.563 4.311 0 40 JIAB O[C@H](COCc1cccs1)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 9595298 VYGPAGCYCOZLSI-OAHLLOKOSA-N 451.017 4.252 0 40 JIAB CCCCn1c(CCC(=O)Nc2cccc(Cl)c2F)nc2cc(S(=O)(=O)N(C)C)ccc21 9683341 UPYDGDZUHCJBAD-UHFFFAOYSA-N 480.993 4.451 0 40 JIAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)Nc1ccccc1C(F)(F)F 10131910 UUYCZKJJOLJQID-UHFFFAOYSA-N 452.230 4.330 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)cc1 10448608 CTFJVQNZEAAKIP-UHFFFAOYSA-N 466.603 4.468 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c(C)n1Cc1ccc(F)cc1 11310086 BXQLVCIWQAWXSY-UHFFFAOYSA-N 477.941 4.389 0 40 JIAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)NCCCOCc1ccccc1 11323391 WTPZUEBERUSZSX-UHFFFAOYSA-N 461.385 4.049 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2ccc(C)cc2)NC(=O)c2ccc(C)cc2)cc1OC 11614597 LCXMVNFJUPRXER-ULJHMMPZSA-N 458.558 4.450 0 40 JIAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CSc1nc(C)cc(=O)[nH]1 12484241 ZRQMAHWWLUAAOY-UHFFFAOYSA-N 463.968 4.368 0 40 JIAB aggregator Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNc1ccc(C(F)(F)F)cc1 12523217 UJQYLKZWCVBCQK-UHFFFAOYSA-N 455.502 4.239 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)Cn2c(=O)c3ccc(C(F)(F)F)nc3n(C)c2=O)c2ccccc21 12527551 OOONNHVMANIZOV-UHFFFAOYSA-N 492.457 4.156 0 40 JIAB COc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCC(=O)N2CCCC2)c1 12549186 GWLFTQDZELNFEO-SANMLTNESA-N 457.530 4.468 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1ccc(OC(F)F)c(OC)c1 12552177 XBVISVBUHIYWOT-IBGZPJMESA-N 464.490 4.188 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 12713252 KWVYWVSKWOSWMN-MHZLTWQESA-N 469.589 4.364 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCCOC(C)C)nc3ccccc3c2=O)cc1Cl 12765146 DYKHJXFTJKTYGF-UHFFFAOYSA-N 475.998 4.071 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)S(=O)(=O)c1cc(Br)ccc1Br 12808393 FRFBLHRAXXSYRO-UHFFFAOYSA-N 499.228 4.277 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc2c1CC[C@H](C)C2 13056014 YCSSHDOSCOULPX-INIZCTEOSA-N 476.042 4.464 0 40 JIAB COc1ccc(NC(=O)c2ccc(COC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2)cc1 13112662 JZHHTELIRUOZGF-UHFFFAOYSA-N 457.486 4.174 0 40 JIAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)o1 13115463 JIMAVCYIIZBAAT-KBPBESRZSA-N 456.499 4.205 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(Sc4nnnn4C[C@H]4CCCO4)c23)cc1OC 13163793 ITVRCILTZKZATQ-CQSZACIVSA-N 470.580 4.001 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c(C)c1 13164736 XBQAOOYYBVPFQW-UHFFFAOYSA-N 455.605 4.393 0 40 JIAB CC(=O)N/C(=C\c1ccccc1)C(=O)Nc1ccc(C)c(NC(=O)/C(=C/c2ccccc2)NC(C)=O)c1 13477418 CHKYYBMUFAUAGO-OTMNIUQESA-N 496.567 4.226 0 40 JIAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl 13679511 LAQFXGFLANVRDZ-JOCHJYFZSA-N 472.950 4.085 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCCCOc1ccccc1)N2c1ccc(F)c(Cl)c1 13686031 VKBCZMMYYRLBHL-RBUKOAKNSA-N 454.976 4.023 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 14095611 OOXURPXTDLSVEK-QGZVFWFLSA-N 463.361 4.323 0 40 JIAB CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1Cl 14152663 LAQDBYHUBDSDJM-UHFFFAOYSA-N 478.933 4.187 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 14273400 GYJFUFZNYRJFOO-UHFFFAOYSA-N 450.764 4.413 0 40 JIAB CSc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F 14688580 KTZPFUOLXAENRX-UHFFFAOYSA-N 489.541 4.172 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCCc1c[nH]c2ccccc12 15616372 TYXLDRBSFIBFAE-UHFFFAOYSA-N 451.523 4.389 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3C)nc2s1 15771956 UYJRQEMOPYATCF-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@H]2c2ccc(OC)cc2)cc1 16042115 AJLYEKAIOMKNBY-YBDLEJEGSA-N 466.541 4.487 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 16902938 WHQDIJZHVJHDHK-PZJWPPBQSA-N 457.530 4.005 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18102118 KKXLQJYRPTZCGW-AFXVXQJMSA-N 473.891 4.241 0 40 JIAB CC[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccccc1 18153661 DOLFGEPXFQIXNF-GOSISDBHSA-N 466.559 4.182 0 40 JIAB CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccccc4)n32)C1 19707288 AYLKPVLLBBYROR-UHFFFAOYSA-N 459.600 4.375 0 40 JIAB C[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)sc2C1 19831754 RHTLUICCYRZTPP-INIZCTEOSA-N 460.694 4.042 0 40 JIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 19925746 KDICXNYXHOUMIV-UHFFFAOYSA-N 482.584 4.300 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20492899 OSDPTRBSPOVBMQ-SFHVURJKSA-N 465.413 4.062 0 40 JIAB Cc1nn2c(=O)cc(COc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2s1 20859128 YHTWNLOLNAPVBK-UHFFFAOYSA-N 450.564 4.193 0 40 JIAB O=S(=O)(NC[C@H](c1ccccc1)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 22921131 ROXUOFGTTASHEN-JOCHJYFZSA-N 476.067 4.239 0 40 JIAB O=C(CCn1cnc2ccc(Br)cc2c1=O)OCc1cc(-c2cccs2)on1 24127714 BVPANKNWVCSXTI-UHFFFAOYSA-N 460.309 4.009 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1)Nc1ccc2c(c1)OCCCO2 24940929 YAXOYENKWFRDRK-UHFFFAOYSA-N 461.474 4.287 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)n2C)cc1 25017829 XJPCFCAYOLZIFB-MRXNPFEDSA-N 487.651 4.063 0 40 JIAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c1 32640272 TVYACROWKBPNCF-RBUKOAKNSA-N 498.457 4.324 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1F 32945531 QLFGZTYIDNYSHH-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CC 33287502 OQIRXTXIQDDNGI-UHFFFAOYSA-N 466.563 4.046 0 40 JIAB CCOc1cccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)c1 33302280 AGIMSBSTVUAJSK-UHFFFAOYSA-N 488.613 4.379 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1F 38486871 FZMQYSBDFLCZOG-UHFFFAOYSA-N 450.474 4.361 0 40 JIAB COc1cc(-c2noc(-c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)cc(OC)c1OC 38487616 IZIQVWQVIDUUKQ-UHFFFAOYSA-N 456.458 4.129 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 39985661 FFQWPYYCLWJBQC-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 40040606 PTRTXYXINFOFBH-QFIPXVFZSA-N 466.563 4.272 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1 44803390 MALMXKDAHJFCJB-UHFFFAOYSA-N 479.602 4.375 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 44874531 OXVQTXLIIPDXHG-UHFFFAOYSA-N 471.667 4.052 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCN(C(=O)c4cccc5c6c([nH]c45)CCCC6)CC3)cccc2c1 46621463 ZIXYIQMSJJFZRH-UHFFFAOYSA-N 488.613 4.050 0 40 JIAB COc1ccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)cc1 49590424 QVLKBJGIBCYVGR-HKUYNNGSSA-N 495.576 4.093 0 40 JIAB biogenic,in-vitro CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC(C)C 57472498 UVMLGOFGSFTPLL-UHFFFAOYSA-N 453.564 4.350 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCc1cccs1)NCc1ccc(F)cc1 57473478 FPPJEYPIYWRMAT-UHFFFAOYSA-N 453.564 4.248 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57530794 YVKTZLKMGFCGQN-XUZZJYLKSA-N 490.608 4.332 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1 58856782 QKMRIWMCRFTXKH-OCEWKHMESA-N 466.562 4.033 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)c1 62637585 IDHXARLLTPQWNP-HXUWFJFHSA-N 498.432 4.314 0 40 JIAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(C)C)c2)c1=O 67205619 BSTSBJBMLPCXLS-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB COc1ccccc1C(=O)C[C@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21 68713259 IJASZPOTSQUGHL-RUZDIDTESA-N 451.906 4.235 0 40 JIAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1nc2ccccc2s1 70635047 IIHFRUXGFUMCPT-UHFFFAOYSA-N 453.574 4.082 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4cccc(-c5ccc(=O)[nH]n5)c4)c(=O)c23)cc1 71845458 MJEXBNGVMKKTBY-UHFFFAOYSA-N 483.553 4.213 0 40 JIAB COc1ccc(CCn2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3c2=O)cc1 79191963 QGNMBSALESQZNW-WXVAWEFUSA-N 473.617 4.247 0 40 JIAB biogenic Cc1sc2nc(/C(=C/c3cnn(Cc4ccccc4)c3)C(=O)N3CCCC3)[nH]c(=O)c2c1C 95926807 COGQHKHRDJDVHZ-NDENLUEZSA-N 459.575 4.009 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 101343815 KTAILKMMKASGQV-XNGFIGEISA-N 476.747 4.078 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 103530260 IJNJJXJJBDJGHF-QEGGNFSNSA-N 498.510 4.241 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222482453 COUQLJFGZWSRCI-QHCPKHFHSA-N 457.574 4.440 0 40 JIAB CC(C)Oc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 222972217 MVMBJIYCGOTSDY-UHFFFAOYSA-N 452.945 4.032 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223131469 XABQIJMQKPTRBI-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1 223271450 VFBWIIWREOGJLQ-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 223739702 BBYNJDOSLUSWOI-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223744753 IGEZGEXIMNGPKQ-PKTZIBPZSA-N 479.558 4.054 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224038890 IEAOJBVGWGUCGS-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)s1 225237251 DMQZCQLWQKFLOX-UHFFFAOYSA-N 462.622 4.019 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 225471540 ZALCQYDWBWKDMA-CQSZACIVSA-N 469.832 4.499 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 225641064 XATGVUZXMBZEFW-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3cccc(OCc4ccccn4)c3)CC2)n1 257225149 FFBNLPZJOGSCMB-UHFFFAOYSA-N 459.594 4.015 0 40 JIAB O=C(CN1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccnn1C1CCCC1 257289115 PXARUTNXMRVPJZ-DEOSSOPVSA-N 471.989 4.472 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1 408559437 XCIDSVWCHBVYII-CQSZACIVSA-N 457.379 4.432 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)c3cccs3)CC2=O)cc1 408638588 SIHMRTVMWZAAJF-MRXNPFEDSA-N 451.500 4.328 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc6ccccc56)C4)c3)C(=O)[C@@H]21 408656385 HQLLJXVDSCLRFL-XQMWQMRJSA-N 494.547 4.500 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)CC1=O 408674305 ZAZMJVCGYVMZKC-BGACZQCLSA-N 474.557 4.188 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc(OC)c1O 409159198 QHZCOOFGPCIIKK-CXUHLZMHSA-N 450.310 4.408 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1C 409261803 BMAAZQUSZIRXSX-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 409343751 IBFWBEJJBGERJR-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(Cl)cc2)cc1OC 409412742 ZYANOBJXDYOOAQ-UHFFFAOYSA-N 481.014 4.392 0 40 JIAB O=C(CCC(=O)N1CC(=O)Nc2ccccc21)Nc1cccc(NC(=O)Nc2ccccc2)c1 644635827 CXQQVUCWOZOVPQ-UHFFFAOYSA-N 457.490 4.035 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 887288 LMNAKXYYCGXLJH-OAQYLSRUSA-N 484.651 4.034 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1 910607 ZWKXZJQXWKVXHD-MHZLTWQESA-N 492.583 4.340 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(C)cc3)cc2c1 918228 UHGRBTUYDPPFHA-UHFFFAOYSA-N 454.573 4.298 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)CCNS(=O)(=O)c3ccc(C)cc3)c12 2093775 ITIGQVLQROLBJL-UHFFFAOYSA-N 457.548 4.026 0 40 JIAB biogenic CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2114172 RLYUXZZQOXKUOM-SFHVURJKSA-N 459.564 4.319 0 40 JIAB biogenic Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12 2161428 RYNKFJLWDAWYJF-UHFFFAOYSA-N 484.302 4.411 0 40 JIAB biogenic CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCn2nnc3ccccc3c2=O)cc1 2658576 BYVRBBQGVQSLDN-UHFFFAOYSA-N 470.558 4.112 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3301455 DCHKOMPQOVQYGP-UHFFFAOYSA-N 483.373 4.102 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)cc1 3322376 FCTRRVFNBPSIBW-UHFFFAOYSA-N 490.610 4.074 0 40 JIAB CCc1ccc2nc(NC(=O)c3ccc(C)c(NC(=O)CSc4nncn4C)c3)sc2c1 3324884 RCHWDLOIDQIYGG-UHFFFAOYSA-N 466.592 4.279 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCCc1ccc(Cl)cc1 3487083 VUWWGJWGMFVNCQ-GOSISDBHSA-N 469.832 4.313 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(C)cc2)cc1OC 8583699 WCVHAHHTZSLSGR-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCCC2 8750268 YEALZCAULMPSOF-GCJKJVERSA-N 477.630 4.424 0 40 JIAB Cc1c(NC(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 8768099 WSMOUQRGNGMIDP-HAVVHWLPSA-N 470.504 4.033 0 40 JIAB COc1cccc(CN2CC(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8789214 IAVXFNXGVBXAJS-JHOBJCJYSA-N 495.579 4.417 0 40 JIAB biogenic CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810107 NLKOAQXUZOHRIY-UHFFFAOYSA-N 461.902 4.491 0 40 JIAB Cc1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccncc2)C3=O)ccc1Br 8824333 FBAJONDBXFAYRP-UHFFFAOYSA-N 450.292 4.201 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)cc1 8851461 XVVUNHRZUJHUSB-HNNXBMFYSA-N 453.589 4.403 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8869702 NWQSRXHMIVMHHG-OAQYLSRUSA-N 457.979 4.396 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1 8897101 MOKWAMNPNZIEIC-UHFFFAOYSA-N 489.041 4.313 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cc(F)ccc2F)c1 9124749 KTGQSYMFTWAPNR-UHFFFAOYSA-N 474.485 4.178 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 9232113 OZSPOJJMUKKOBD-UHFFFAOYSA-N 480.085 4.437 0 40 JIAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccc(C)cc3)s2)n1 9431703 PQTCEERXXZFBCI-UHFFFAOYSA-N 484.028 4.018 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9436037 JMGMMRARNNIWHY-UHFFFAOYSA-N 492.016 4.179 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc(C)cc1 9856932 YTCZMMQPBHXKEY-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB COc1ccc(C(=O)n2nc(NCc3ccccc3OC)nc2NCc2ccccc2OC)cc1 9948504 GLZOCWYYDFTZDQ-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 10059898 RMSDLMKGISHAOV-UHFFFAOYSA-N 459.974 4.065 0 40 JIAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c(C)c1 10068504 NJAYNROUBKSYAI-GOSISDBHSA-N 455.532 4.363 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187177 CIVONVRXOGJCOS-CYBMUJFWSA-N 498.007 4.046 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)sc2c1 10220656 XVOKREJSDPKRLR-UHFFFAOYSA-N 471.560 4.361 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)cc1 10448620 FDTWFDJNRKUOEI-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(Br)c1 11614519 VFLRSZUNKZCXSP-QGZVFWFLSA-N 484.331 4.474 0 40 JIAB COc1cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc(OC)c1OC 12342257 KPAUATOJKUMZOM-UHFFFAOYSA-N 459.502 4.281 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc4ccccc4c2)CC3)c(C)c1 12342394 YFECEUNFTOLZJU-UHFFFAOYSA-N 478.614 4.418 0 40 JIAB CCOC(=O)N1CCC(NC(=O)c2sc(-c3ccc(OC(F)(F)F)cc3)nc2C)CC1 12389378 IQBYRRZTCJJXHZ-UHFFFAOYSA-N 457.474 4.368 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C 12436814 PYBNARQJBYUMLN-FCHUYYIVSA-N 468.594 4.192 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@H]2CCCC[C@@H]21 12548693 JXNBLGXOQADTFI-GCJKJVERSA-N 470.591 4.444 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)NCC(=O)Nc3ccccc3Br)s2)c1 12632811 CRNLKFVNZSWNOJ-UHFFFAOYSA-N 492.424 4.200 0 40 JIAB COc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1 12882276 YXUMEURRJQTZLX-AHWVRZQESA-N 451.526 4.005 0 40 JIAB biogenic C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2c(c1)OCCO2 12942439 BFZAAHXXBRVAJX-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3ccccc3F)n1C1CC1)CC2 13163869 YLZQGLKVIRKWJH-UHFFFAOYSA-N 468.554 4.113 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1 13581623 QALOSGCOUUQYTB-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB COc1ccc([C@H]2OCCn3c(-c4ccc(Cl)cc4Cl)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 13682006 YVKDYHCPUQIRII-JOCHJYFZSA-N 486.355 4.141 0 40 JIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 15653885 YUAPCZBTOWLGRE-UHFFFAOYSA-N 452.907 4.460 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(OC(C)C)cc2)c2cccs2)cc1 15780773 MDWUQIRBMFTUEN-JOCHJYFZSA-N 459.589 4.489 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)o2)c2cccs2)cc1 15780878 OCDIHGGNXJXUJU-MRXNPFEDSA-N 470.366 4.057 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1 16639334 LCZLYXATIZGOAE-UHFFFAOYSA-N 451.342 4.453 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3cccc(C)c3n2)sc2c1CCCCC2 16689563 ZZTWLJPUVZLZSN-CQSZACIVSA-N 486.619 4.024 0 40 JIAB Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)n1C1CC1 17131170 MBWYFLYENPKQEB-UHFFFAOYSA-N 465.472 4.091 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4cccnc4)nn32)cc1 17243805 OJHRAZQGUVJVJL-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB O=C(Nc1ccc(I)cc1C(=O)Nc1ccccn1)c1ccc(F)cc1 19908629 NPMNVFLSNODTLE-UHFFFAOYSA-N 461.234 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1Cl 20018093 NGQWCSJXBSTVAI-CQSZACIVSA-N 471.406 4.280 0 40 JIAB CCn1ncc(CN(C)CC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)c1C 20214012 QKBXAHXYFDJHBO-UHFFFAOYSA-N 454.596 4.414 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Br)s1 20533722 AYHLGODWYOKESF-UHFFFAOYSA-N 499.433 4.063 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 20802564 DSJKFMZWPKZIDY-RBUKOAKNSA-N 462.333 4.105 0 40 JIAB CC1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)CC1 21140097 ZQNOJYKGZFWDDI-MSOLQXFVSA-N 453.612 4.345 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc2s1 21633391 BPJNWMBEZHOBCA-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(Cl)c3)CC2)c1 24611945 ZBZRPVHBLBKFKT-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c(OC)c1 26118320 UCDCWDHEXYLCPO-UHFFFAOYSA-N 464.609 4.099 0 40 JIAB Cc1cc(OCC(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 27756246 YBOJTDHOPNWZMC-HNNXBMFYSA-N 474.381 4.344 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(OC)cc2)n(C)c(=O)n3C)cc1 28049346 VREZPKCRPPWBCE-UHFFFAOYSA-N 499.614 4.236 0 40 JIAB C/C=C/c1ccc(OCC(=O)N(C)Cc2ccc(C(=O)NCC(F)(F)F)cc2)c(OC)c1 29072212 LONYNMJKMVZIOT-SNAWJCMRSA-N 450.457 4.058 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCN(C)CC3)nn1-c1cc(Cl)ccc1Cl)C2 31810245 RXSRDZRPNZCBRL-UHFFFAOYSA-N 487.387 4.155 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCC[C@H]3c3cccs3)c12 32719143 RQICJAFIHTVKCM-APWZRJJASA-N 470.620 4.016 0 40 JIAB Cc1nn(-c2ccccc2)cc1[C@H]1CC(c2ccc(Br)cc2)=NN1C(=O)CCC(=O)O 32934859 LPRBJQDRSIRIBI-OAQYLSRUSA-N 481.350 4.486 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33750225 QKMVLQFTNKGIBT-JOCHJYFZSA-N 497.621 4.173 0 40 JIAB COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccc(F)c3)c(=O)[nH]c2c1 35313758 UVUZCOCMPJQEAA-AREMUKBSSA-N 488.515 4.481 0 40 JIAB C[C@@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 35396495 AZWIMXHDVVOOTM-PYIKNDFISA-N 474.354 4.381 0 40 JIAB CCN(CC)CCNC(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 36393470 VHQCHYOZCBFKHH-UHFFFAOYSA-N 477.584 4.214 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC[C@@H](C(=O)Nc4ccccc4)C3)[C@H](c3ccco3)C2)cc1 36435365 NKSXJLAMASCYPH-BWKNWUBXSA-N 486.572 4.317 0 40 JIAB CC(=O)c1ccc(N2CCN(Cc3csc(CC(=O)Nc4ccc(C)cc4)n3)CC2)c(F)c1 57296720 QPBJOIQAIBJMSL-UHFFFAOYSA-N 466.582 4.297 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c1 57493475 XGYBHPUYHBJJCX-UHFFFAOYSA-N 455.536 4.022 0 40 JIAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4cccc(SC)c4)c(=O)n23)c1 64788075 VELYIHZVZRLBCJ-UHFFFAOYSA-N 453.545 4.414 0 40 JIAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccc(F)c(Cl)c1 67219508 AJDIJWQWBXWWBT-UHFFFAOYSA-N 487.896 4.290 0 40 JIAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2C)cc1Cl 71327235 ZAQVNJUVYVPJDP-UHFFFAOYSA-N 468.728 4.446 0 40 JIAB O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115468 ZTXLVGRMLQCUFR-GOSISDBHSA-N 493.471 4.183 0 40 JIAB biogenic O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 101079024 QVAXQHPOXLYNKN-ZPLOVTKXSA-N 463.331 4.259 0 40 JIAB COc1cc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc(OC)c1OC 222698789 JHAIWMRVJOMQRC-ZHZULCJRSA-N 466.559 4.170 0 40 JIAB C[C@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)OCCO2 222708472 DGEPAJCCIWFFNZ-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1ccc3ccccc3c1)O2 222798176 ZKDWGDLFTLXNCT-SANMLTNESA-N 472.566 4.421 0 40 JIAB Cc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)c1C 223169787 FLFFOILGUHUHDR-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223195417 PCQMFKZGLAPBSD-SFHVURJKSA-N 456.608 4.240 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223745339 KZSYPBCPWJFXTK-DHIUTWEWSA-N 479.558 4.054 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 223799737 QILOMHAFEJQTEM-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1 223974678 XTMWRZBYTDHFEQ-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCCCC1 224320693 OLJVCLJOWLRJPB-UHFFFAOYSA-N 469.028 4.045 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccccc1Cl 224560440 NKGSTCSDMMQAPQ-UHFFFAOYSA-N 470.978 4.273 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225536422 PMJVASWNJIGKOF-MHZLTWQESA-N 491.591 4.495 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)no1 226079483 PWNVPUXQPLMUJU-UHFFFAOYSA-N 478.574 4.196 0 40 JIAB COc1ccccc1C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257260570 LDKQJSYZYIABCX-SANMLTNESA-N 486.996 4.041 0 40 JIAB O=C1O[C@@]2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)C2)CN1c1cccc(Cl)c1 257277397 NXULVLDMYWSYNR-RUZDIDTESA-N 454.954 4.307 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC(Cc3cccc4ncccc34)CC2)n1 257313302 URTKZUUYZNPREE-UHFFFAOYSA-N 453.546 4.316 0 40 JIAB CCCCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 408550222 BPNJDSDLZSCHED-IBGZPJMESA-N 460.596 4.086 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2C)C1 408560777 FBNHQCYBPOEKJJ-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1C 408560805 QDSFXJLENLGPMT-UHFFFAOYSA-N 470.513 4.452 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(OC)c3)S(C)(=O)=O)ccc21 408611136 SAPKMMQCAFCAKR-UHFFFAOYSA-N 451.548 4.228 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408659694 MROXZNLOIKANOC-CTNGQTDRSA-N 488.540 4.261 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408659733 MTVRUJSOYVDNAM-RTBURBONSA-N 474.435 4.181 0 40 JIAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 408671590 ZFKCMYOLUOMZRI-UHFFFAOYSA-N 469.719 4.012 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1OCC 408679892 MMDYSPSCHVZSIN-UHFFFAOYSA-N 468.575 4.257 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409118451 QFOIZKVLRIFROK-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1C 409340056 PRMZHHIMPITDGL-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccc(OCCOc4ccccc4)cc3)C2=O)CC1 409340844 BHNCCVSEQOPYQH-HAVVHWLPSA-N 480.586 4.439 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 409411139 DBFGAUXQSAZCBB-UHFFFAOYSA-N 482.646 4.245 0 40 JIAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 613038927 VRBUXXLUUWKUDP-OAQYLSRUSA-N 466.545 4.437 0 40 JIAB CC[C@@H]1CN(C(=O)c2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C[C@@H](C)S1(=O)=O 1157233155 PGYIZHAJDPYQOY-DYESRHJHSA-N 454.592 4.044 0 40 JIAB COc1cc(OC)cc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)c1 1889296634 ZBTFBHDTLNVRCC-UHFFFAOYSA-N 472.473 4.369 0 40 JIAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878901 ZJLSSEUHSPHOSX-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)c(C)c1 891279 JSJASFJQQDKILE-FQEVSTJZSA-N 479.602 4.294 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 949756 FGKDQYBQEIOMLJ-DEOSSOPVSA-N 468.517 4.188 0 40 JIAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(F)ccc2F)cc1 3245152 UQKWMMQCRBWHLB-HSZRJFAPSA-N 472.513 4.118 0 40 JIAB O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CCNC(=S)Nc1ccc(OC(F)F)cc1 3258797 KKFQXNVUTXGGTP-LFIBNONCSA-N 467.494 4.450 0 40 JIAB NS(=O)(=O)c1cc(Cl)c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 3353538 DYKWVWCJNNAANK-UHFFFAOYSA-N 494.731 4.439 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)OC(C)C)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3428400 WTXOKJKYJIPYTM-UHFFFAOYSA-N 487.530 4.020 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 4388626 NGOBIBFCYPXGEK-SANMLTNESA-N 486.620 4.153 0 40 JIAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)Nc3cccc(O)c3)nn2)cc1 8297729 CRJDKLOMILAIFU-KWOQKUFVSA-N 459.594 4.297 0 40 JIAB biogenic,in-vitro CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)cc1 8606953 JXLBQENINAJNRW-UHFFFAOYSA-N 463.515 4.072 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c3ccccc3)on1)CC2 8623646 GELOVTZWEYKQDU-UNMCSNQZSA-N 475.589 4.102 0 40 JIAB biogenic,in-vitro COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCC3)nn2C)c1 8636189 UXAOLGIKVJIFSI-BWAGFHJFSA-N 481.666 4.029 0 40 JIAB biogenic,in-vitro CC(C)c1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 8680808 BOFPCOSMZMKRIS-SANMLTNESA-N 488.588 4.361 0 40 JIAB COc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)c1 8723854 SNBVUJAQUALEMP-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB COc1ccc(-c2nc3c(c(SCC(=O)NCCc4ccccc4)n2)COC(C)(C)C3)cc1 8739834 TUIJAEPOTKKUBM-UHFFFAOYSA-N 463.603 4.455 0 40 JIAB COc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2)(c2ccccc2)CC1 8755609 JKGPRHZKQXPPQZ-UHFFFAOYSA-N 450.560 4.056 0 40 JIAB O=C(CSc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)Nc1ccc(F)cc1 8851784 ULPALBWCYYUYAE-UHFFFAOYSA-N 488.585 4.043 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(Cl)cc1)CC2 9183963 NZMPMQHJQOVDDZ-IBGZPJMESA-N 478.014 4.185 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3c(C)csc3n2)cc1 9228290 DGMPQZHPXKIPEK-UHFFFAOYSA-N 457.602 4.466 0 40 JIAB Cc1cccn2cc(CSc3nc4sc5c(c4c(=O)n3C[C@@H]3CCCO3)CCC5)nc12 9468475 JZTNKKRBSYWHRA-INIZCTEOSA-N 452.605 4.374 0 40 JIAB O=C(c1cc2ccc(F)cc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9502453 HHEFLCNTWXRYTP-UHFFFAOYSA-N 468.941 4.202 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC 9514028 UROQWZPRPGEYCB-HNNXBMFYSA-N 480.034 4.290 0 40 JIAB CN(C(=O)CSc1nnc(-c2cccnc2)o1)[C@@]1(c2ccccc2Cl)CCCCC1=O 9580374 DMFRVKGHKSALCU-JOCHJYFZSA-N 456.955 4.374 0 40 JIAB COc1ccc(CNc2nc(-c3cccs3)nn2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9667646 PWHOGROWYYNZOO-UHFFFAOYSA-N 480.546 4.342 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9729403 CCUIBCAEXXUAOQ-LPHOPBHVSA-N 495.580 4.119 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1 9751059 WRBARLYBVIFNMT-GOSISDBHSA-N 463.559 4.039 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc(C)c32)cc1 9753079 IMJKIGFOHGKJNG-AREMUKBSSA-N 475.545 4.361 0 40 JIAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 9789359 PZRXQBHZSUUVTN-HNAYVOBHSA-N 470.620 4.052 0 40 JIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9832187 HAMZHCWYIFNXAF-MRXNPFEDSA-N 456.848 4.046 0 40 JIAB O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 9833229 NKLOKYNUFALPND-DPLHUUCSSA-N 470.447 4.370 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3c2=O)cc1 9855512 FRKAEAVTTKSJJE-UHFFFAOYSA-N 468.509 4.205 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1 9866319 OBTKIZKBCXRVHR-SFHVURJKSA-N 456.568 4.257 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9900146 HREYBDWMEGYYSY-JOCHJYFZSA-N 494.560 4.472 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(c2nc3ccccc3s2)CC1 9914143 YNAHHCYODDFWAA-KRWDZBQOSA-N 475.661 4.165 0 40 JIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCc1ccc2c(c1)OCO2 9934481 ZFAYPSTYFUIKIW-SANMLTNESA-N 453.498 4.067 0 40 JIAB Cc1cc(O)nc(-n2nc(-c3cccs3)cc2NC(=O)C(=O)c2c(C)[nH]c3ccccc23)n1 11854466 QMWYGYWRNSCJJP-UHFFFAOYSA-N 458.503 4.016 0 40 JIAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C 12565593 JNJADPULWUNMGQ-IAGOWNOFSA-N 482.533 4.150 0 40 JIAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 12677224 LLZAOGMCRTUCEH-LJQANCHMSA-N 489.420 4.328 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)NCCc3ccccc3)n2Cc2ccccc2)c1 12701895 RCMSFZWQNGEKHH-UHFFFAOYSA-N 488.613 4.365 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1)c1cccc(OC)c1 12768480 PFOXPDWAXRSSBA-QFIPXVFZSA-N 496.073 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(Br)cc1 12787601 PZTNIDYGHFFUBR-UHFFFAOYSA-N 497.411 4.040 0 40 JIAB COc1ccc(NC(=O)c2cccc3cccnc23)cc1NS(=O)(=O)c1ccc(F)cc1 12804722 YVCNADMCTMWROX-UHFFFAOYSA-N 451.479 4.436 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)n2)cc1 12915312 GZXYRPSTPQSBLR-UHFFFAOYSA-N 461.547 4.058 0 40 JIAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12919647 BRCSSPZIPUZKQH-UHFFFAOYSA-N 482.455 4.251 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1OC 12976289 YJLFWFZBABDVHO-XTXLJPNXSA-N 456.926 4.142 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 12982149 HIOIJCXEZKYOBM-UHFFFAOYSA-N 477.417 4.128 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NCc4ccccc4CN4CCOCC4)cc3)o2)cc1 13114777 NNZBJBKJJGAJSF-UHFFFAOYSA-N 468.557 4.474 0 40 JIAB COc1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3OC)n2N)c2ccccc2)c1 13115549 NZMXNHBYFJSGMD-NRFANRHFSA-N 461.547 4.148 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13503805 JCVYULVXFAFUBF-VWLOTQADSA-N 480.588 4.246 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C 13579012 UHXGWGDLZPTNPY-FKBYEOEOSA-N 478.570 4.333 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13682034 CDQMVSZDFQTKOO-UHFFFAOYSA-N 495.110 4.364 0 40 JIAB CC[C@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714310 ZESPJEITBZCURP-GOSISDBHSA-N 461.436 4.447 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 14085115 YOTPOOAGJBPKFK-LJQANCHMSA-N 476.602 4.388 0 40 JIAB O=C(CN1CCN(C(=O)CCc2nc3ccccc3s2)CC1)Nc1ccccc1C(F)(F)F 14229337 ZEUJODZPXYZSPE-UHFFFAOYSA-N 476.524 4.031 0 40 JIAB COc1cc(CN(C)CN2C(=O)NC3(CCCCCC3)C2=O)ccc1OCc1ccccc1 14241722 MHAQNLDDVOWKIW-UHFFFAOYSA-N 451.567 4.308 0 40 JIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(I)cc1 14291302 GEVSYAUNSNBLPR-UHFFFAOYSA-N 491.314 4.027 0 40 JIAB COc1ccc(OC)c(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1 15827223 WBTCGBIYZNCNNW-UHFFFAOYSA-N 497.598 4.141 0 40 JIAB COc1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1S(=O)(=O)N1CCCCC1 16469009 BHUVMPSEPGZDHP-UHFFFAOYSA-N 488.997 4.020 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16636807 GRNPEBJGTCJXLQ-OAQYLSRUSA-N 452.551 4.132 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(C3CCCCC3)c3nc4ccccc4n32)cc1 19817417 UHKHRRSGXAJRHL-QFIPXVFZSA-N 460.534 4.462 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1cccc(C(F)(F)F)c1 19935323 INLRBVDFZSDMMD-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 19947631 QVIRIDVOOLPFNB-UHFFFAOYSA-N 452.532 4.082 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCN(C)C4)cc1 19998107 QGOGDAFBBLYDHN-UHFFFAOYSA-N 476.627 4.474 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 20049450 AEPAGDJALJSYFQ-XMMPIXPASA-N 476.614 4.280 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20108260 PIYVLXFPAXAXHD-FQEVSTJZSA-N 490.585 4.136 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 20450505 JKBKGZIGMHNDCU-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]12 20466834 ISDWLGPFNGHFKZ-SDCRQWQISA-N 454.655 4.232 0 40 JIAB biogenic,in-vitro C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N1CCN(Cc2ccccc2)CC1 22019153 FNDFNBPIQLWBQD-INIZCTEOSA-N 487.423 4.324 0 40 JIAB Cc1noc(CSc2ccccc2C(=O)Nc2cc3c(cc2Br)OCCO3)n1 22523386 ZWLAUMXBWMFJFQ-UHFFFAOYSA-N 462.325 4.456 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854710 GJXJWNYTDHXINY-NRFANRHFSA-N 451.571 4.105 0 40 JIAB CCc1nc2sc([C@H](c3cccc(C)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854909 KJANKEYLSNSTOK-NRFANRHFSA-N 451.571 4.418 0 40 JIAB COc1ccccc1CN1CCN([C@@H](c2ccc(C)cc2)c2nnnn2Cc2cccs2)CC1 22929757 NQTCFXLDIKHEHS-VWLOTQADSA-N 474.634 4.007 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(-n2cc(Br)cn2)cc1 31546084 YWOPMNPHZQEHLZ-UHFFFAOYSA-N 467.367 4.191 0 40 JIAB COc1cc2c(cc1OC)C(=O)[C@H](Sc1nnc(-c3ccncc3)n1Cc1ccccc1)C2 32100613 UOGPZDHVVIMENW-JOCHJYFZSA-N 458.543 4.305 0 40 JIAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)C1=O 32963843 JMOBCUWOLSSDIP-HSZRJFAPSA-N 474.483 4.101 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cc2c(s1)CCCCCC2 32999587 BZJVSYPCPBSDAN-UHFFFAOYSA-N 455.580 4.323 0 40 JIAB COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3)c(=O)[nH]c2c1 35313756 FPWXKOBLWROXCM-AREMUKBSSA-N 470.525 4.342 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3ccc(C)c(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35314768 UUTWXFUKSRUYDB-SANMLTNESA-N 469.541 4.345 0 40 JIAB COc1ccccc1NC(=O)Cn1nc2c(Oc3cccc(C)c3C)nc3ccccc3n2c1=O 35425210 WEVSUYNBKGYROE-UHFFFAOYSA-N 469.501 4.101 0 40 JIAB CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(F)c2)no1 38651867 ASVVTNREPNWRPL-UHFFFAOYSA-N 473.507 4.201 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3nc(N4CCC(C)CC4)sc3c(=O)n2CC)cc1 38653148 XFUNNHMEKCXCCX-UHFFFAOYSA-N 471.652 4.402 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccncc3)nc12 40484853 HWOFRRBQFGZIGY-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB Cc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 44846980 AUFJKNCERSIBMO-UHFFFAOYSA-N 493.467 4.048 0 40 JIAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccccc4C)no3)c2=O)cc1Cl 49002562 VVKSUDUHFDHISJ-UHFFFAOYSA-N 450.882 4.174 0 40 JIAB CCOC(=O)c1cccc(Nc2cc(C(=O)N3CCSCC3)nc3c(OC)cccc23)c1 49003058 WWVSLTSBMBNPLS-UHFFFAOYSA-N 451.548 4.353 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2cc(C)ccc2C)c(=O)c2sccc21 57492786 UNOHZOHUDPMYKK-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(-c3ccc(F)cc3)ncn2C)c1 58314975 DMPWMIRIVJECGC-UHFFFAOYSA-N 464.522 4.304 0 40 JIAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(-n3cccc3C(=O)O)c(C)c2)cc1OC 62606459 VGLNIPPNZFVLFW-UHFFFAOYSA-N 495.351 4.064 0 40 JIAB Nc1c(-c2nnc(SCC(=O)Oc3ccccc3)n2Cc2ccco2)sc2ncccc12 64370108 MGNFHKFLIVIGFO-UHFFFAOYSA-N 463.544 4.476 0 40 JIAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccccc3C(C)C)C3=C2C(=O)OC3)cc1 67289011 UOUSGWHWDSTQQX-JOCHJYFZSA-N 451.548 4.048 0 40 JIAB COc1cc(C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)cc2c1OCCCO2 85877463 DGQBBEZNTFBVLE-NZQKXSOJSA-N 493.604 4.103 0 40 JIAB biogenic COc1ccc(CCN(C(=O)c2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 100570657 KDINRNFTBFZXBJ-QFIPXVFZSA-N 492.959 4.374 0 40 JIAB CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2cc3ccccc3nc2O)sc(C)c1C 102997180 WQIYOBDDONBITM-LJQANCHMSA-N 496.614 4.227 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1 107672605 RKSLLDGFGAUTNL-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccccc1 138881407 KEPZFSMXSUAXAN-LJQANCHMSA-N 477.948 4.027 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223117268 LCGDGAQKHUKOHH-HSZRJFAPSA-N 450.966 4.495 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223120338 BWPQFJIUMMPBMG-HSZRJFAPSA-N 486.634 4.150 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C(C)C 223285556 ALDXLSFSJPCWJQ-INIZCTEOSA-N 453.004 4.424 0 40 JIAB C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223722988 VLCHXUPWIUBQOJ-MRXNPFEDSA-N 486.556 4.353 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223928561 YRAPBZUTVQSXAQ-MRXNPFEDSA-N 475.383 4.054 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2F)cc1 224061712 DVBZARBYUYRPAL-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1C 224107212 LRSGUSQWJNMOQC-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224200722 FWSJAONXKJXCDS-UHFFFAOYSA-N 473.397 4.033 0 40 JIAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1C 224593320 XHUBWPJQHVDQKW-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3cccc(CN4CCCCC4)c3)c2)CC1 224688321 LHUVCJGOODLVJI-UHFFFAOYSA-N 469.651 4.023 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225411409 UARVGDDSBVGYDX-UHFFFAOYSA-N 465.575 4.397 0 40 JIAB Cc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C 226083463 LHHYNBJICBTWQJ-KRWDZBQOSA-N 465.413 4.130 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4cccc(-c5cncnc5)n4)C3)o2)cc1 257210194 BTPZZGZPECIBSK-LJQANCHMSA-N 455.518 4.146 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)n1 257220742 DLYSAHRNEOFTCW-HXUWFJFHSA-N 459.941 4.327 0 40 JIAB Cc1cc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@H]3Cc2ccccc2)nc(N2CCCCC2)n1 257236357 HBUCTUFCKGBYPQ-LGUFPPMKSA-N 473.665 4.474 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 257316858 VHHVMYKDWPPTLK-FQEVSTJZSA-N 491.824 4.372 0 40 JIAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 408591337 LDAQOUGBWNJINL-PMACEKPBSA-N 458.624 4.202 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1)c1ccccc1 408642405 OOTPZEFANSAAGN-LJQANCHMSA-N 476.916 4.371 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408655967 DVRMYOMLTNQNGE-GDIGMMSISA-N 468.937 4.370 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408661272 MHUKYSACCPUXNW-KEQGGVEFSA-N 466.921 4.146 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 408668628 VFYGFFCJNPLLJH-UHFFFAOYSA-N 475.339 4.251 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OCC 408696687 DNNOMGKULKQQLB-UHFFFAOYSA-N 450.866 4.308 0 40 JIAB O=c1/c(=C\c2ccc(OS(=O)(=O)c3ccc4ccccc4c3)cc2)sc2nc3ccccc3n12 408758441 KAGRMWGXZWFVBT-BUVRLJJBSA-N 484.558 4.378 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 408830960 GSYGBZVERCVQDS-GTWFGUSFSA-N 499.636 4.390 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)Cc2ccccc2)cc1OC 409007580 XZWYBVDJXGDJBR-UHFFFAOYSA-N 486.615 4.255 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 409026989 NEKYRDLLGRTDSU-UHFFFAOYSA-N 478.014 4.116 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409027662 NYGNXTHWEBOPCQ-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1 409030945 FUXKGGJPPRMEJC-VOMPUTFMSA-N 473.381 4.105 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1OC 409182979 QDCMZQVXVFEGNI-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 409227129 PCHZIWWMPIIXPV-JOCHJYFZSA-N 477.630 4.008 0 40 JIAB CC(C)CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409316153 LNYFQPZNXMTGKL-UHFFFAOYSA-N 487.847 4.456 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccccc1Br 409390175 JXRBZMCGZDJTCY-UHFFFAOYSA-N 489.391 4.254 0 40 JIAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCCCC2)cc1 925246 BGOLSSYVCLELGC-UHFFFAOYSA-N 455.559 4.132 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c1C 950260 YYJLXVNZIQFXIY-UHFFFAOYSA-N 492.707 4.239 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339339 JTXMATKWYYYVFZ-VWLOTQADSA-N 469.501 4.017 0 40 JIAB COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2428166 YYYOBFYASOMEAD-UHFFFAOYSA-N 478.559 4.056 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccc(C)cc2)cc1 2454318 YBTOORIMQIEFDZ-UHFFFAOYSA-N 457.559 4.381 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)cc1Cl 3317650 WRYHBPDWHSATDD-UHFFFAOYSA-N 488.924 4.026 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCCO2 3415718 NAXYODHPQGYDDC-SFHVURJKSA-N 486.981 4.280 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)c(OC)c1 4295816 GFTKXFOYAVYDRG-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB Cc1cc(C(c2cc(C)c(O)c(C(=O)O)c2)c2cc(C)c(O)c(C(=O)O)c2)cc(C(=O)O)c1O 5812460 PLBNGKSYVOQQDX-UHFFFAOYSA-N 466.442 4.003 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1C 6631689 LINDGMQTHUYGOC-IBGZPJMESA-N 468.989 4.028 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 8400779 AEEYHLNJJAKACB-HZHRSRAPSA-N 485.540 4.422 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(C)c3)nc2s1 8606959 ZHUHKQQUBQNWBO-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)o2)cc1 8725959 ANMSXTOQHXDMDW-KRWDZBQOSA-N 478.578 4.324 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc2c(c1)OCO2 8861870 UZOQWTLHKVLXQB-AWEZNQCLSA-N 461.547 4.460 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(Cc4ccccc4)nn3c2=O)cc1 8911494 PXGGTLWSJBXRCW-ULJHMMPZSA-N 491.576 4.151 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3C)cc21 9172139 YVJHRQREPNTBNT-UHFFFAOYSA-N 473.595 4.306 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(OCC)cc3)s2)cc1 9364513 CCESQDSWKJFIQI-UHFFFAOYSA-N 486.575 4.097 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 9376137 FPGPVAMRYAWNDV-FQEVSTJZSA-N 465.962 4.095 0 40 JIAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)[C@H]1COc2ccccc2O1 9391414 BAVIEYROASQLLM-MRXNPFEDSA-N 464.284 4.193 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)c1)N1CCOCC1 9507617 BBTQRJPMJXHDBT-UHFFFAOYSA-N 486.402 4.357 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 9619113 KVWPHPAFRMCEMQ-GOSISDBHSA-N 471.513 4.010 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2cccc(C(C)=O)c2)c1 9632621 WMAUGBBAXCNRRN-UHFFFAOYSA-N 482.558 4.131 0 40 JIAB C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 9667308 KNVSXLQUNSDJMQ-CCLHPLFOSA-N 464.569 4.450 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ncc(Cc3ccccc3)s2)C1=O 9670324 ZVHMRWNWQRQJDJ-SANMLTNESA-N 470.554 4.293 0 40 JIAB Cc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1Cl 9739860 VPWIFHYKZDWRKI-UHFFFAOYSA-N 490.006 4.429 0 40 JIAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 9950217 MVZSHHOFAWUHDF-UHFFFAOYSA-N 477.542 4.083 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2cccc(Cl)c2)CC1 10012534 ULXADVKPTFYMJH-UHFFFAOYSA-N 496.032 4.427 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 10058926 RAPIIGWMBBQIMI-UHFFFAOYSA-N 479.986 4.124 0 40 JIAB COc1ccccc1CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1F 12324808 ZZANYDLRHXUMSD-ULJHMMPZSA-N 471.532 4.456 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)n3nc(Cc4ccccc4)nc3c3c4c(sc32)CCCC4)c1 12391479 ZGKGXZCGYHALLO-UHFFFAOYSA-N 499.596 4.223 0 40 JIAB CCC[C@H](NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC)c1ccccc1 12793684 PNUKHJFDXDXORZ-PXNSSMCTSA-N 467.591 4.098 0 40 JIAB O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1nn(-c2ccc(F)cc2)c2c1CCCC2 12823392 VZRAQHPNRBGXKT-UHFFFAOYSA-N 496.970 4.049 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cccc(C)c2NC(=O)c2ccco2)cc1 12839559 VASHKAHDHTYVBA-UHFFFAOYSA-N 477.517 4.118 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C)c1ccccc1 13109199 LJOQEKILNBOZNO-FFZOFVMBSA-N 464.595 4.380 0 40 JIAB CCn1c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccco2)nnc1-c1ccncc1 13116887 ZJTYGLKIOSEPLQ-NRFANRHFSA-N 488.573 4.432 0 40 JIAB Cc1cccc2cc(CN(CCCO)C3(c4nnnn4C4CCCCC4)CCCCC3)c(=O)[nH]c12 13501254 AMHGKYLRJKSEQZ-UHFFFAOYSA-N 478.641 4.372 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13506315 IEFJLBLCQVVGMX-RUZDIDTESA-N 490.629 4.323 0 40 JIAB Cc1c(CCC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13656287 YHVAYLUYBXFDCU-KRWDZBQOSA-N 499.972 4.404 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccc(F)cc2)n1 14139823 WNWMZNSORBEHKG-UHFFFAOYSA-N 494.914 4.341 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2Cl)CC1 14271749 VGOVGNKKVSZGHU-UHFFFAOYSA-N 459.015 4.259 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cc(Cl)ccc2C)cc1 14411143 SSAZSOREQUOTMU-UHFFFAOYSA-N 486.977 4.197 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(F)c3)nc2s1 15771592 YASHBWOTPIUAMK-UHFFFAOYSA-N 466.494 4.023 0 40 JIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccccc1)NCc1ccc2c(c1)OCO2 15860596 WTEWHCWUBJDFIV-UHFFFAOYSA-N 458.543 4.045 0 40 JIAB CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl 16688690 BXXNNGSOWBEOKX-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 16692176 NHQWHHGIODDYIQ-UHFFFAOYSA-N 466.603 4.243 0 40 JIAB COc1ccc(Cc2nn(CC(=O)Nc3cccc(Cl)c3)c(=S)n2-n2cccc2)cc1 16777995 PZEIPQKTYPJCIG-UHFFFAOYSA-N 453.955 4.418 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)[C@H](C)Oc4ccccc4)ncnc32)c(C)c1 17026066 UBBHZODGJLHKRJ-IBGZPJMESA-N 467.533 4.332 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCc4ccccc4C3)cc2c1 19522943 RFFINDDMUYKYQH-DEOSSOPVSA-N 456.594 4.370 0 40 JIAB COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 20141037 AUQKHLSKLSGWTK-RUZDIDTESA-N 497.628 4.251 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(SC)cc1 20460174 DPJFFBJJRHSNMS-UHFFFAOYSA-N 488.606 4.458 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1 21225396 XKXJKMMMTSYOIR-ZDUSSCGKSA-N 464.952 4.386 0 40 JIAB COc1cccc(CNC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)c1 21644398 XDXFVEDGMPUIRO-HRAATJIYSA-N 464.591 4.138 0 40 JIAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)Nc3ccccc3Cl)cc(=O)n21 21800841 VDXYJKAIQFBHAZ-UHFFFAOYSA-N 452.902 4.348 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c(C)c1 22233491 OAIFUBHFBLUALR-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB Cc1cccc2c(=O)n(CCCC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)cnc12 22681336 LHLYDGYQTDHUCW-OAQYLSRUSA-N 452.624 4.136 0 40 JIAB COc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)cc1 23303805 KCRXCRAGMNMRFU-UHFFFAOYSA-N 464.566 4.117 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2nn(-c3ccccc3)nc2C)CC1 30774665 AMXJBXUVWAIJBH-HSZRJFAPSA-N 464.541 4.304 0 40 JIAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 32581753 NZDBQSZJZITQPV-GASCZTMLSA-N 494.997 4.039 0 40 JIAB COc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 33087584 SFNRSZIFJFAKDV-UHFFFAOYSA-N 471.604 4.067 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1 41156338 ZMTZWGZPGZUCDC-IBGZPJMESA-N 470.982 4.230 0 40 JIAB C[C@H](NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 44857129 QIINRQNVUHJIHG-HNNXBMFYSA-N 469.434 4.486 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 57251250 BGUNEFCEKJFZJH-UHFFFAOYSA-N 490.629 4.153 0 40 JIAB O=c1c2sccc2n2c(=O)n(Cc3cccc(C(F)(F)F)c3)nc2n1Cc1cccs1 64946492 DWXLDQBLLYLTMM-UHFFFAOYSA-N 462.478 4.049 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)cc(OC)c1OC 66091484 ZZUBIROEKNZYOX-LEWJYISDSA-N 475.549 4.438 0 40 JIAB C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 67898940 CKPHIHBBFUKEIW-CZGRDSLZSA-N 492.660 4.326 0 40 JIAB biogenic,in-vitro O=C(O)[C@H]1[C@H]2C[C@H]([C@H]1C(=O)O)[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 100926975 LSPDXZBVBRMBPH-DKNNVTJLSA-N 454.948 4.116 0 40 JIAB Cc1cc(-c2csc(NC(=O)CN3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)n2)c(C)n1Cc1ccccc1 102372587 IYUFWNVFKGFVGD-WJNSRDFLSA-N 486.597 4.022 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1CC 107975931 NKVTYYXUTFEXJK-OAHLLOKOSA-N 455.559 4.221 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(OC)cc3OC)C2=O)o1 108980672 JETACJRQMRYWFQ-FRKPEAEDSA-N 482.308 4.082 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1 138977557 LIIQZDGIIHYUHW-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc12 222592175 NLRQBMQMAMSROZ-UHFFFAOYSA-N 466.490 4.103 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1cccc2ccccc12 222718375 CQFLHSJNJCBBRE-UHFFFAOYSA-N 472.566 4.286 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc(N2CCCCS2(=O)=O)c1 222795893 QRHYOGWZKJRZPH-UHFFFAOYSA-N 460.606 4.013 0 40 JIAB COc1ccc(C(=O)Nc2ccc3sncc3c2)cc1S(=O)(=O)NCc1ccccc1 222907165 SZPYVDBAWCTLKN-UHFFFAOYSA-N 453.545 4.036 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223079481 GEFNNRNUURITAX-YADHBBJMSA-N 451.548 4.137 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1C1CCCC1 223180358 NTIBJGYDOMHOKI-DQEYMECFSA-N 467.683 4.310 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 223196974 DTKSHBOAVNMKGE-JKSUJKDBSA-N 465.363 4.299 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N[C@H]2CCCc3ccccc32)s1)c1ccc(Cl)cc1Cl 223306859 RLFMDHIDEDGTLA-INIZCTEOSA-N 483.402 4.453 0 40 JIAB Cc1cccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2)c1 224627332 VXXVVUUISLYRSF-FQEVSTJZSA-N 464.572 4.167 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(=O)(=O)c2ccccc2)c1 224808369 WLMQXCXSKQUZEA-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225160948 QNZYAJBVVQBHQQ-MSOLQXFVSA-N 483.996 4.048 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225527452 XTYUVPHOWRFFDU-RPBOFIJWSA-N 477.634 4.148 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225618163 NQNJJDQUFUENKA-QFIPXVFZSA-N 454.929 4.244 0 40 JIAB CCOc1ccccc1N(CC(=O)NC[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 260796106 UUKZQFAIGRTEDM-FQEVSTJZSA-N 452.576 4.201 0 40 JIAB CCOc1ccccc1N(CCCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260939200 QTFMDDZWYBAFRW-LJQANCHMSA-N 458.624 4.388 0 40 JIAB COc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21 408572858 AFQAYOUMRWEGAD-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 408620271 IZSHAAZELFOXLZ-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)C1CCCCC1 408625782 XAVAGGILNLGACA-UHFFFAOYSA-N 465.015 4.297 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3)C(=O)[C@@H]2C1 408652011 CZTDFFHEFBDKBD-WDJPJFJCSA-N 472.541 4.108 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)ccc1Br 408663725 ONNGDAYBXHBPLO-UHFFFAOYSA-N 459.218 4.054 0 40 JIAB Cc1ccc(-c2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1 409156345 SAMLKQJXYZOYBL-UHFFFAOYSA-N 451.289 4.424 0 40 JIAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Br)cc3)c(Br)c2)C1=O 409188413 HKDOHFALTZYHAC-OQLLNIDSSA-N 466.129 4.313 0 40 JIAB Cc1cc(C)n(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)c(=O)n1 643567320 YRKKWAGPISJMRJ-RRPNLBNLSA-N 499.659 4.128 0 40 JIAB Cc1ncc(C(=O)N2CCC[C@]3(CO[C@H]4c5ccccc5O[C@](C)(CCC(=O)O)[C@@H]4C3)C2)c(C)n1 2037854315 KUONKTKLNFPCAD-FQPZXIKYSA-N 479.577 4.110 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc12 845029 JBMFDFYWEFQOIG-UHFFFAOYSA-N 470.407 4.463 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1OC 892333 DWWBGBNYRVAVHW-UHFFFAOYSA-N 474.542 4.460 0 40 JIAB COc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 918009 YGGRTQFKDLXBEN-UHFFFAOYSA-N 466.534 4.109 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)cc1OC 978886 GDDPOXUJMBMWTJ-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3cccs3)c3nnnn3Cc3ccc(F)cc3)CC2)c1C 1328111 WLBCTOLWGMQIDO-DEOSSOPVSA-N 462.598 4.450 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccc(C)o2)cc1 1339195 CCRKWSWPLIWADA-SANMLTNESA-N 483.528 4.325 0 40 JIAB Cc1cc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2cc1C 1373161 ULTVTUCDTPVVGV-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 1466160 AGPMTBIZGCMXRK-UHFFFAOYSA-N 487.581 4.182 0 40 JIAB O=C(c1cccnc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1 2489457 JKQASPXYMJCLRS-UHFFFAOYSA-N 491.344 4.048 0 40 JIAB O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)Nc1ccc2c(c1)OCCO2 2722249 JVVXQYVFQMWOLI-UHFFFAOYSA-N 480.517 4.012 0 40 JIAB CC(C)(CNC(=O)c1ccccc1Br)CNC(=O)c1ccccc1Br 2750154 YDLFTNCTTOEMSI-UHFFFAOYSA-N 468.189 4.398 0 40 JIAB O=C1CCCCCN1Cc1nnc(SCc2nc3ccccc3s2)n1-c1ccccn1 3439829 ZLBJEFRBAFMUAS-UHFFFAOYSA-N 450.593 4.467 0 40 JIAB Cc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C 8685676 KHDIRUKWXXVZJD-UHFFFAOYSA-N 496.610 4.369 0 40 JIAB aggregator COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)nnc1N1CCCCC1 8706905 XNMSPZVWCIPAOO-INIZCTEOSA-N 477.590 4.297 0 40 JIAB COc1ccc(CCN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 8738943 YMPYZCMPKWPHBR-DEOSSOPVSA-N 491.588 4.404 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(N3CCN(C)CC3)nc2)cc1 8752105 PMYLPJVJIZPZMI-UHFFFAOYSA-N 452.562 4.247 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3F)c(F)c2)cc1 8810711 AXQDOBKFYKPPAO-UHFFFAOYSA-N 460.458 4.195 0 40 JIAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC(C)C 8917011 DIYUUTNOFPJUEH-NDEPHWFRSA-N 474.557 4.373 0 40 JIAB COc1ccc(-c2csc3ncnc(OCC(=O)Nc4ccc5c(c4)OCO5)c23)cc1OC 9126439 RRLQCBPUMHRKFC-UHFFFAOYSA-N 465.487 4.122 0 40 JIAB C[C@@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9129380 JDAQKFBLWFDQMB-HXUWFJFHSA-N 479.602 4.489 0 40 JIAB O=C(NCc1ccco1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238811 BHUYCZDQYKHDPW-MOPGFXCFSA-N 451.939 4.267 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9238969 CBWXSSYRCPCWML-QZTJIDSGSA-N 492.374 4.285 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1 9349099 DRMYWKOLQQJYLL-UHFFFAOYSA-N 489.347 4.045 0 40 JIAB CCOC(=O)[C@@H](CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382900 UDKVSYRXDWRTHO-GOSISDBHSA-N 484.603 4.134 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3nnc(C4CC4)s3)c2)cc1 9584170 ZUGJECHDGJZPOY-UHFFFAOYSA-N 472.592 4.200 0 40 JIAB CC(C)Cn1c(SC/C=C/c2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9669557 GAJYWVRKDOTYMM-JXMROGBWSA-N 498.674 4.428 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 9712767 WKBYFZNOFGCZGY-UHFFFAOYSA-N 458.333 4.336 0 40 JIAB Cc1ccc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1C 9831375 SQWCHURGJPAXMC-UHFFFAOYSA-N 451.530 4.281 0 40 JIAB CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9870668 NGEUGNLTVIHVJY-FXAWDEMLSA-N 496.658 4.156 0 40 JIAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1)Nc1cccc(F)c1 9934242 ZORYKTUWGKFACY-NRFANRHFSA-N 453.420 4.470 0 40 JIAB CCCn1nnnc1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCCC3 9957064 HMEBFRBMGUMUHU-UHFFFAOYSA-N 468.608 4.023 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300611 ZLKJYBMGMMEZBQ-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 10329989 GWJZHUYDGNOVMO-LLVKDONJSA-N 465.786 4.126 0 40 JIAB CCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1OCC 11103721 UOYJPHUDYUXOFH-UHFFFAOYSA-N 483.590 4.360 0 40 JIAB CCCCc1ccc(Nc2nnc(SCC(=O)NC3CCN(C(=O)OCC)CC3)s2)cc1 12550907 YAINVWGXQAGZOS-UHFFFAOYSA-N 477.656 4.454 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3cccc(OC(F)F)c3)c(C(=O)N3CCOCC3)sc2n1 12562121 QVILCCCOPBIISP-UHFFFAOYSA-N 461.490 4.239 0 40 JIAB Cc1ccc(N[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 12778173 GZYMLLGFZKAEAQ-LJQANCHMSA-N 458.628 4.065 0 40 JIAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccc(-c2ccc(O)cc2)cc1 12915527 OQBJJUBBNFTLFM-OSBDDZKNSA-N 464.587 4.290 0 40 JIAB O=C(c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(CCOc2ccccc2)CC1 13017385 JUSOXKAJVJKWDM-UHFFFAOYSA-N 452.558 4.376 0 40 JIAB COc1ccc(CCNC(=O)CSc2ccccc2C(=O)N[C@@H]2CCCC[C@H]2C)cc1OC 13098933 OCCFWCNBHPANEY-WIYYLYMNSA-N 470.635 4.463 0 40 JIAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 13114231 HOJSITGEHABUGE-KRWDZBQOSA-N 487.672 4.409 0 40 JIAB CCc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)s1 13116162 KSDXELWKAOYABA-KNQAVFIVSA-N 466.563 4.241 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CNCc1ccc(C(=O)OC)cc1 13146121 NZQUDXOVCXBDFY-UHFFFAOYSA-N 458.561 4.168 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680959 GTPKPYDNZLMOGH-GFCCVEGCSA-N 463.333 4.452 0 40 JIAB CCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 13751810 FSGPFYSEOIABHK-XLIONFOSSA-N 450.000 4.194 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 13788032 ICJATUHUJPNYOZ-KIHHCIJBSA-N 498.560 4.323 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C)cc4Cl)cc3)nn12 14269100 XHMLTOSLWZRABF-UHFFFAOYSA-N 471.011 4.182 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cc(Cl)cc(Cl)c2)cc1 14412552 KRDDOESPGVWWCR-UHFFFAOYSA-N 473.422 4.428 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 15356138 YJFIQRGXDAACRY-UHFFFAOYSA-N 466.541 4.220 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)CCn3cnc4sc5c(c4c3=O)CCCC5)o2)cs1 16298525 MFLFGAXDTBKUFB-UHFFFAOYSA-N 454.577 4.068 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 19973033 IQWQIHAUQURWGS-WMZHIEFXSA-N 492.649 4.410 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Br)c1 20021296 SKHMPVNZTHBXOM-QGZVFWFLSA-N 495.439 4.270 0 40 JIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 20151962 ZUBONGIYCWCNAJ-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)N4CCCCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466239 GUGPRZVEWMEZDK-CCDHNYAISA-N 470.654 4.266 0 40 JIAB biogenic,in-vitro COC[C@H]1CCCN1C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466402 BSRFNHRCVDOGFZ-FMVNWGCPSA-N 464.691 4.004 0 40 JIAB biogenic,in-vitro Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)n1 20488098 VIQKFYJVYOIIFD-KRWDZBQOSA-N 454.552 4.115 0 40 JIAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)NCCc4ccccc4)nc-3c3cc(F)ccc32)c1 20937142 PRMQYWZUZBQEKV-UHFFFAOYSA-N 468.532 4.158 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@H](O)COc1ccc(C(C)=O)cc1)CC2 22130674 LQOXGXHYMADDCP-FIPFOOKPSA-N 461.558 4.294 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431601 BMXQFIUVEJCJKV-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COc1ccc(-c2ccc(N3CCC(C(=O)NCCc4c[nH]c5ccccc45)CC3)nn2)cc1 23143126 AIVSACGIMIMZMM-UHFFFAOYSA-N 455.562 4.209 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nc3cc(OC)c(OC)cc3c(=O)[nH]1)CC2 23983245 OZDWEQBYKFOUPH-VWLOTQADSA-N 493.585 4.167 0 40 JIAB NC(=O)CCN(Cc1ccccc1)C(=O)CSc1ncnc2cc(-c3ccc(F)cc3)sc12 24986895 QNYWOVQRQVGXRS-UHFFFAOYSA-N 480.590 4.494 0 40 JIAB Cc1cc(-c2csc(CN3C(=O)c4ccccc4S3(=O)=O)n2)c(C)n1CC(F)(F)F 24988241 XSNNZNVLAPSBKT-UHFFFAOYSA-N 455.483 4.135 0 40 JIAB COc1cc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)ccc1OCc1ccccc1 27021637 UQLRMBVNVQYBJX-XPKUZYLUSA-N 467.550 4.457 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1OC 27489559 UDKIBRIVPIITTH-OVCLIPMQSA-N 498.704 4.055 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)CC2 28962473 KRKMELDKFOVFHT-AREMUKBSSA-N 491.613 4.244 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N(Cc1cccnc1)C1CC1 32332626 PCKUMDDJKLXGOS-UHFFFAOYSA-N 486.391 4.450 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2c[nH]c3ccccc23)c1OC 33000408 JYCIZHXWBJXJGX-HSZRJFAPSA-N 492.597 4.292 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cc(Cl)ccc2O)cc1 39587736 QPPKPSUNRWYDCK-UHFFFAOYSA-N 454.866 4.102 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 40057544 HBYOXYWGSCRXDJ-GHTZIAJQSA-N 456.539 4.039 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccccc2)cc1 44843345 ICZWDOGEBLHHMQ-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974638 KXHFZGLYBYDQPQ-UHFFFAOYSA-N 491.972 4.416 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)c3ccccc3C)CC2)cc1 44974766 BJKREVOHJDSJFR-UHFFFAOYSA-N 491.569 4.347 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 57120793 SUWKFDJDDYYMDB-OMICENBGSA-N 481.527 4.149 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3)c2=O)cc1C 57486117 JJAWBMRFXKDLTJ-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CSc2nc3ccccc3n2CC)CC1 60331980 GDGVOQMOGNTXGR-SFHVURJKSA-N 469.630 4.307 0 40 JIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 61722161 HQSITJOAINPHCC-UHFFFAOYSA-N 455.938 4.206 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(Cl)cc3)c(=O)c21 64817181 VELFTPDNIWCWQE-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)N(C)c3cccc(C)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817440 PSYGHLYHIJWNCE-UHFFFAOYSA-N 491.617 4.042 0 40 JIAB CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1 67240985 ADKLTGHKHLOCMW-UHFFFAOYSA-N 492.948 4.466 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3nnn(-c4ccccc4Cl)c3-c3cccnc3)CC2)c1 67262557 UGZVPWOGBYQOTN-UHFFFAOYSA-N 458.953 4.254 0 40 JIAB O=C(Cc1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89851161 CXBRESHVXHEDJW-UHFFFAOYSA-N 454.979 4.083 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCc1cccc(Oc3ccccc3)c1)C=C2 96223035 KUWYQFYEPJDGMV-UHFFFAOYSA-N 458.514 4.168 0 40 JIAB Cc1ccc(SCCCn2c(Sc3ccc(C)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 96306459 WDEKUJPDBYANKV-UHFFFAOYSA-N 452.605 4.374 0 40 JIAB CCc1cc2c(COC(=O)/C(=C\c3ccco3)n3nnnc3-c3ccccc3)cc(=O)oc2cc1O 96448488 JUZHIMBENQXDSA-FYJGNVAPSA-N 484.468 4.049 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)ccc1O[C@H](C)C(=O)N(C)C 96635080 ZZYJYBZGWHRBNC-FEMWLQECSA-N 458.514 4.439 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4N=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 103514458 BFEJISZMPJSCAR-LWSSLDFYSA-N 469.928 4.410 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cc(C)cc(C)c2)cc1OC 113933718 JCOADTGMOVUTRG-UHFFFAOYSA-N 490.528 4.433 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222546355 HFGXTMVUHWLORB-XXBNENTESA-N 470.610 4.367 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1cccc2ccccc12 222634659 JHPZZHRUEVHNSR-UHFFFAOYSA-N 474.582 4.056 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c(Cl)c1 222852485 YEMAEJLJRHMRKK-UHFFFAOYSA-N 454.986 4.108 0 40 JIAB Cc1cc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)ccc1Cl 223154992 BNKLFZUDBQEDDK-DNQXCXABSA-N 482.053 4.139 0 40 JIAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 223361772 YRNYULMYZAIKHQ-DEOSSOPVSA-N 486.634 4.005 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 223750200 OPEGBIVRXQTFID-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)s1 224328835 SEBLNWCQZWNUGE-UHFFFAOYSA-N 462.622 4.257 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 224835093 JGMDKWNCKAHEDD-UHFFFAOYSA-N 460.596 4.445 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225061749 RYNQNUUBFXQARD-CQSZACIVSA-N 488.418 4.090 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225149743 ZIXZQNJSBGNUGZ-INIZCTEOSA-N 461.609 4.054 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 225773672 FXTWZNMPUPITDG-LJQANCHMSA-N 452.576 4.330 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC(Cc2cccc3ncccc23)CC1 257263536 LQKMHIKAYCOGKX-UHFFFAOYSA-N 457.574 4.331 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2cccc4[nH]ncc24)C3)n1 257326826 WYTOVHVJMYOLIA-PMACEKPBSA-N 468.561 4.175 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 260848590 NKDCYWXZSDWXEA-QGZVFWFLSA-N 467.031 4.296 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)Nc1ccc(F)cc1 408560832 QHIHOQPLWVVFRZ-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)N1CCCCCC1 408584686 TUKZDXWTCXTOOE-UHFFFAOYSA-N 499.374 4.500 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)N1CCCCCC1 408593753 NHILIXSLPZJEQT-DHZHZOJOSA-N 482.650 4.114 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408655968 DVRMYOMLTNQNGE-KYNGSXCRSA-N 468.937 4.370 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408663948 IFEXGDDQLWCOGH-UHFFFAOYSA-N 463.328 4.139 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408665056 SQZWBKZGSIOCFE-UHFFFAOYSA-N 475.501 4.338 0 40 JIAB CCS(=O)(=O)N(Cc1ccc(Cl)cc1Cl)c1c(C)n(C)n(-c2ccccc2)c1=O 408695250 PNAATJSDMYQWID-UHFFFAOYSA-N 454.379 4.148 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c(OC)c1 409025838 YDLLJEIZFIQKFP-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB COc1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 409026129 HAFVAAJRXLEYEV-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409112287 FRIFWXNRPKYWFI-LJQANCHMSA-N 497.592 4.496 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409168037 KTJNQWKUKRGTEP-SFHVURJKSA-N 495.649 4.315 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(C)C 409340474 XTKDFRITKKUGHV-UHFFFAOYSA-N 455.559 4.221 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C 409363527 WJQPDUQFDRKLGW-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccccc1F)CC2 643581715 TVZLURHOYBKAAO-QPPBQGQZSA-N 475.649 4.034 0 40 JIAB O=C(Nc1ccccc1)NC1CCN(C(=O)c2cc3c(F)c(Br)ccc3[nH]2)CC1 1142226144 SPWKABLCCAKJHY-UHFFFAOYSA-N 459.319 4.496 0 40 JIAB Cc1cc(-c2nn(-c3ccccc3)cc2/C=c2\sc3ncnn3c2=O)ccc1OCCC(C)C 1103709 NMJKHKNDEYOFJV-UCQKPKSFSA-N 471.586 4.285 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C 2094077 AIHRWHPASCEREG-JOCHJYFZSA-N 472.497 4.300 0 40 JIAB biogenic CCOc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@H]2C 2227393 AQNIEKFTZKCKJE-PVPMGCCUSA-N 480.586 4.422 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2Br)nc2sc3c(c2c1=O)CCCC3 2265319 IGTDNGGDEDLZKU-UHFFFAOYSA-N 464.410 4.367 0 40 JIAB C[C@H]1CCc2c(sc3c2c(=O)n(C)c2nnc(SCC(=O)c4ccc(Cl)cc4)n32)C1 2298617 OXQOAGXFKAIORO-NSHDSACASA-N 458.996 4.396 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 2316222 QGMDWXNRKHAYQL-RISWYLRJSA-N 499.636 4.413 0 40 JIAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(OC)ccc32)c1 2690165 DLYGEGDUIFGNMY-UHFFFAOYSA-N 456.498 4.197 0 40 JIAB O=C(CSCC(=O)N1CCCCC1)Nc1nc(-c2ccc(Br)cc2)cs1 2723370 CHRYYZYNRNEPQY-UHFFFAOYSA-N 454.415 4.257 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)c1ccc(OC(F)F)cc1 3245302 AYKALSUNXLAWAY-UHFFFAOYSA-N 497.422 4.407 0 40 JIAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)NCc1ccco1 3363546 DAIBOLJVMLKAJO-IIBYNOLFSA-N 462.531 4.170 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 3514663 SXXWKMHAGUWOIP-OAHLLOKOSA-N 477.517 4.051 0 40 JIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@H](C(=O)O)[C@]12C 4293125 VKIGFRHFMSSVNB-CMCUJSDPSA-N 462.583 4.337 0 40 JIAB O=C(NCCc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6147182 MFFLBXHFZNPSEC-UHFFFAOYSA-N 459.365 4.222 0 40 JIAB C[C@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]12 8449953 XJVIMQRMQYEWSQ-UQIDSAAFSA-N 482.330 4.190 0 40 JIAB CNC(=O)NC(=O)CSc1nnc(-c2sc(-c3ccccc3)cc2N)n1-c1ccc(C)cc1 8707070 WUSAKURISBOGLD-UHFFFAOYSA-N 478.603 4.101 0 40 JIAB CCCCN1C(SCC(=O)Nc2cccc(Br)c2)=NS(=O)(=O)c2ccccc21 8768858 QVOJQIBMDQXPTG-UHFFFAOYSA-N 482.425 4.486 0 40 JIAB COc1cc([C@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 8829985 IYUMJUKYTCLBDP-DEOSSOPVSA-N 484.508 4.191 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1 8927363 NEBIFGYELWJETE-JOCHJYFZSA-N 471.509 4.302 0 40 JIAB Cn1c(NCc2ccccc2Cl)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 8934186 YZANIUHFIRPDEY-UHFFFAOYSA-N 478.767 4.054 0 40 JIAB COc1cc(OC)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1 9225772 KSSIPAKQCLENPG-VWLOTQADSA-N 464.518 4.323 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3Br)n2C)c(C)c1 9303116 OSSDLEQOAZAFJQ-UHFFFAOYSA-N 488.411 4.106 0 40 JIAB COc1cc(CNC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cc(OC)c1OC 9378494 AMASWMDUTCBPJB-UHFFFAOYSA-N 484.574 4.060 0 40 JIAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)c1 9394601 RPNCEKFIHAEJPN-OAQYLSRUSA-N 465.619 4.075 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 9464083 CCKKAPZRJXIAKI-HSZRJFAPSA-N 466.969 4.265 0 40 JIAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2c3c(sc2n1)CCC3 9833967 MNNFRNURYKECHR-UHFFFAOYSA-N 497.067 4.123 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cc4ccccc4o3)C2=O)cc1 9862660 RBXPSEMEXDLVQA-UHFFFAOYSA-N 470.481 4.128 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 9915519 XJTRDZGMHCLKNN-UHFFFAOYSA-N 496.539 4.283 0 40 JIAB O=C1C(=O)N(CN2N=C(c3cccs3)C[C@H]2c2ccco2)c2ccc(Br)cc21 9960940 PLWMKXUNDVNQIC-INIZCTEOSA-N 456.321 4.442 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)C2)cc1 9974484 BIPUJAUDCCNACY-NRFANRHFSA-N 480.586 4.314 0 40 JIAB O=C(COc1c(I)cc(Cl)c2cccnc12)Nc1ccc2c(c1)OCCO2 9980817 YSKSUYAXOMPWCG-UHFFFAOYSA-N 496.688 4.282 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCC2(c3ccccc3)CCC2)c1OC 10221696 WPHIUVJHNZOEJP-UHFFFAOYSA-N 498.576 4.495 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326977 YMAHUARVZZDATI-KRWDZBQOSA-N 464.543 4.174 0 40 JIAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1O 10353104 GTCIKRLMAFEIDA-NRFANRHFSA-N 450.520 4.046 0 40 JIAB CCC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@H]1C 10383852 TUWXCOBNXWOGNB-RLWLMLJZSA-N 490.648 4.110 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 10812277 HHBCVHKLLHXHCK-CYBMUJFWSA-N 463.806 4.346 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(OC)c(OC)c1 11119322 FOHNHGRATHANRP-UHFFFAOYSA-N 452.532 4.081 0 40 JIAB CCn1c(CSc2nccn2-c2ccc(C)c(C)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 11252013 XUNBRMRLXGVRCC-UHFFFAOYSA-N 469.636 4.401 0 40 JIAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C(=O)c2c[nH]c3ccccc23)nc(O)c1C 11854990 ARDUDHPPKXXGPY-UHFFFAOYSA-N 458.503 4.016 0 40 JIAB CCCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914051 GLZFDWMKIMYONH-OAHLLOKOSA-N 470.385 4.051 0 40 JIAB COc1cccc(NC(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)c1OC 12344968 OTMKTRUVPVIJMD-JOCHJYFZSA-N 467.522 4.168 0 40 JIAB COc1ccc(-c2nc(C)c3c(OCCN(C)C)c(C(=O)N4CCCCC4)sc3n2)cc1 12390698 XTNFIYIOFJHBCG-UHFFFAOYSA-N 454.596 4.242 0 40 JIAB Cc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)o1 12469846 ZAGSHPMANNHYFM-SFHVURJKSA-N 480.652 4.142 0 40 JIAB CCCCCOc1ccc(C(=O)OCC(=O)Nc2cc(C(=O)OCC)cc(C(=O)OCC)c2)cc1 12566900 ARKGZLKTPNGBMS-UHFFFAOYSA-N 485.533 4.405 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC[C@@H](C)c3ccccc3)nnc12 12590716 QTQBHDWDRXPEJE-MOPGFXCFSA-N 477.634 4.491 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cccc(Cl)c2Cl)c1 12608955 RCONZNSQBZOHPZ-UHFFFAOYSA-N 456.395 4.486 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1C 12644926 RQBGFTRVUFXGHZ-RTBURBONSA-N 458.580 4.051 0 40 JIAB COc1ccccc1C(=O)NCCC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 12752307 PSWPXLIZDFPSMJ-UHFFFAOYSA-N 468.557 4.043 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)OCCO2 12782298 LIDMZYAVOIDMBH-CQSZACIVSA-N 499.416 4.043 0 40 JIAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12806524 OJGLVQCKOWSLEC-GOSISDBHSA-N 463.540 4.381 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc2c1=O 13101817 SUOVHEONNDUGBU-GFCCVEGCSA-N 480.359 4.236 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1 13501765 SYHOPHSFITYWRN-DEOSSOPVSA-N 494.617 4.478 0 40 JIAB COC(=O)c1ccc(Oc2coc3c4c(ccc3c2=O)OCN(Cc2ccc3c(c2)OCO3)C4)cc1 13691192 GDOWHMJSZIMFNY-UHFFFAOYSA-N 487.464 4.453 0 40 JIAB biogenic CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 13751927 YBRSNXXEHRYZCQ-JWGURIENSA-N 465.575 4.342 0 40 JIAB COc1ccc(N(CCC(=O)NCc2ccccc2OC)S(=O)(=O)c2ccc(C)c(C)c2)cc1 14118661 UHCUSSQBTKNPLD-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14233117 MGTWVBMGIRPCBG-DEOSSOPVSA-N 496.361 4.038 0 40 JIAB Cn1c(SC[C@@H](O)COc2cc(Cl)ccc2Cl)nc2sc3c(c2c1=O)CCC3 14251384 ISQHEANVHLEZBI-NSHDSACASA-N 457.404 4.323 0 40 JIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(I)c1 14291298 JAYGHHFIFPFCPI-UHFFFAOYSA-N 491.314 4.027 0 40 JIAB Cc1c(N[C@@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 16249162 QXKAMZQMILQWCO-FQEVSTJZSA-N 498.539 4.061 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 16692730 OPGLSLOKIDNHSE-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 16778949 GZAKNEGZEJHWCX-YZVOILCLSA-N 483.055 4.349 0 40 JIAB Cc1cc(NC(=O)[C@H](Sc2nnc([C@@H]3COc4ccccc4O3)n2C)c2ccccc2)no1 16801598 GJUHOQSNOCCDKW-AZUAARDMSA-N 463.519 4.096 0 40 JIAB O=C(Cn1c(CO)cnc1SCc1ccc(C(F)(F)F)cc1)NCc1ccc(F)cc1 17155906 CJCVHIIHSLJHRU-UHFFFAOYSA-N 453.461 4.142 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)O[C@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)c(C)n2n1 17218169 DXUWLTNSHSHYNS-LJQCHSNASA-N 456.612 4.113 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17750829 HGXSYGKIRWSKDW-ZRBLBEILSA-N 464.905 4.414 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 18702436 DWRSBWWEYZMYEZ-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(Cl)cc2C)cc1 19856643 NNOHNMGADNBUQG-UHFFFAOYSA-N 453.004 4.083 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1c(F)cccc1F 20009696 LPLLGNMVHPHBJB-GOSISDBHSA-N 480.920 4.155 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 20109270 AXYGSLDXBABHGZ-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(I)o2)ns1 21659698 XWDBOTBLSCLCRT-UHFFFAOYSA-N 461.668 4.074 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)c1nnc(-c2ccc(OC)cc2)o1 22133904 YFWHOTADARQEOH-OAHLLOKOSA-N 456.572 4.113 0 40 JIAB CCCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc(I)cc1 22257785 UJJFSEIMOHDEQV-UHFFFAOYSA-N 491.329 4.467 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 22525666 WARKNSBVSPCTQC-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 25559869 LTTBTLQLQXIGIU-UHFFFAOYSA-N 461.547 4.268 0 40 JIAB CCn1c(=O)c2ccccc2n2c(CSc3nc(C(F)(F)F)nc4ccccc34)nnc12 29448737 KBGUGEYBCLFHAV-UHFFFAOYSA-N 456.453 4.318 0 40 JIAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c1C 32640328 UHKUEZVSOKJRBB-RBUKOAKNSA-N 498.457 4.324 0 40 JIAB Cc1nc2cc(NC(=O)c3sccc3S(=O)(=O)N3CCc4ccccc4C3)ccc2o1 32869023 AVYIARMUKGPJTC-UHFFFAOYSA-N 453.545 4.197 0 40 JIAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 34806735 UOMKNIOOXOCHDJ-UAKAABGRSA-N 470.356 4.041 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl 35355252 FUSXQKZFZZJCNM-QGZVFWFLSA-N 464.031 4.432 0 40 JIAB Cc1nc2c(C(=O)NCCC3=CCCCC3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 35683000 VILSIFVTTKHDHL-NRFANRHFSA-N 478.618 4.387 0 40 JIAB Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)cnc2c(-c3ccc(Br)cc3)cnn12 38829621 RSQGTJFBXJOVPT-UHFFFAOYSA-N 490.405 4.425 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399413 PRTBWJVMVWLCGH-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB Cc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1 44803287 ZFXRMJZHYCUVOZ-UHFFFAOYSA-N 461.946 4.228 0 40 JIAB O=C(NCc1ccncc1)[C@@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 48990816 XETNQVGEPWRFLO-QGZVFWFLSA-N 484.423 4.318 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)NCC3CCN(C(=O)c4cc5ccccc5o4)CC3)c2O1 49523369 REGBMJFJRXKRHX-UHFFFAOYSA-N 462.546 4.194 0 40 JIAB NC(=O)C1CCN(c2ccccc2NC(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1 58157694 RNRKRJZGBZXKNY-UHFFFAOYSA-N 457.578 4.095 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1NCC(=O)Nc1ccccc1C(=O)NC1CC1 58323581 RCSZRJKSTMDMIO-HDICACEKSA-N 462.594 4.056 0 40 JIAB CC(C)(C)OC(=O)N1CCC(N(C(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)C2CC2)CC1 62564140 UKZRMTJRTOYPHB-UHFFFAOYSA-N 493.560 4.080 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN[C@H](C(=O)N3CCCCC3)c3ccccc3)n2)c(OC)c1 62626151 ICFTYTKIGKSXBH-DEOSSOPVSA-N 494.617 4.109 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(Br)cc1 89797829 KUPGEDIPZQLWRZ-LFYBBSHMSA-N 461.337 4.173 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1 100564396 DBWUIZGNBARRLJ-OFJKYDBFSA-N 481.596 4.223 0 40 JIAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)N1CCN(c2ccccc2F)CC1 101354187 NPVCOWKKMKFDSR-UHFFFAOYSA-N 456.521 4.032 0 40 JIAB O=C(O)c1ccc([C@@H]2Nc3ccc(Br)cc3-c3nc(=O)c(-c4ccccc4)nn32)cc1 101459190 PYEMNRIFBIYNOS-HXUWFJFHSA-N 475.302 4.405 0 40 JIAB COc1ccc(CCN2C(=S)N[C@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1OC 102733414 DKAJDBOQVDKUDY-HRAATJIYSA-N 463.397 4.439 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)c(OC)c1 104122978 SBEAYHPAOROGRS-POTDNYQPSA-N 480.520 4.102 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccccc3F)c2c1 215698485 OHOCJOHLEHXJSX-MYYYXRDXSA-N 457.505 4.445 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C 222874250 VGWHSIFPTCCQTQ-AREMUKBSSA-N 474.601 4.385 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccc(Br)cc1 223643777 IGNRNPODMQZICB-UHFFFAOYSA-N 459.365 4.106 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 223698029 PMISEDCCXOSUQN-HSZRJFAPSA-N 452.595 4.423 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c2ccccc2O1 224098360 MACPSLWKNXSSBK-NRFANRHFSA-N 473.639 4.115 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccccc1C(C)(C)C 224172514 VRYFYLATGDDDBK-UHFFFAOYSA-N 468.575 4.471 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOCc3ccccc3)c2)cc1 224400870 SATCYVLYFFJVTK-UHFFFAOYSA-N 458.967 4.396 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)NCc2ccc(CN3CCOCC3)cc2)c(Br)c1 224566781 YOXLIVWWFIZELE-UHFFFAOYSA-N 475.427 4.274 0 40 JIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)c1 224960343 NTFRPTWIXYSELW-UHFFFAOYSA-N 455.970 4.071 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCc2ccccc2F)cc1OC 225137107 KXKZDHVJFVEWKZ-UHFFFAOYSA-N 450.510 4.387 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 225566747 LVZYTBFTFFCFML-UHFFFAOYSA-N 473.447 4.441 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225614953 APJSESNHHLMYPP-XMMPIXPASA-N 450.966 4.277 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@@H](c2nccnc2Oc2ccc(F)cc2)C1 257282317 OTGRNXPTFOQIEY-QGZVFWFLSA-N 456.481 4.280 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1 260773233 ZWGHWVRECKXRGB-AUSIDOKSSA-N 474.623 4.096 0 40 JIAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1 260852716 ZCUUQOKZJPWFSN-LIKDZFNVSA-N 489.645 4.372 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2Br)C1 408559851 NBYMPHWPFBTGMX-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408656300 NFGMUIIJQILQGT-OAHLLOKOSA-N 493.343 4.093 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c(C)c1 408657033 TWYDZPQNJLEXRD-JOCHJYFZSA-N 471.509 4.302 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408660425 LJVWVFCWWHUMFD-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 408667768 KQPPGWJAVCUNBZ-SFHVURJKSA-N 487.394 4.417 0 40 JIAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409061158 WIEKXXFGKZCFSY-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCCOc1c(I)cc(/C=C2\SC(=O)N(CCOC)C2=O)cc1OCC 409214251 RTWCAQVUYFGZLA-PTNGSMBKSA-N 491.347 4.161 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccccc1 409232575 RKBNYHZINLEPKD-NRFANRHFSA-N 495.620 4.147 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)cc1Cl 409327280 IVBYLVNHBDAJHF-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccccc2F)C1=O)N1CCc2ccccc2C1 409379586 XYXCHIUSCWVZOI-HMAPJEAMSA-N 461.518 4.238 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(C)c(C)c1 409388415 GJYVXWLZVKMXSF-UHFFFAOYSA-N 466.603 4.175 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC3CCCCC3)cc2)cc1OC 409411557 JCAQPRGPUHMXGV-UHFFFAOYSA-N 492.663 4.325 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cccc(F)c3)CCO2)ccc1Cl 585286248 NONFICFLDHDURC-SANMLTNESA-N 488.987 4.480 0 40 JIAB O=C(c1cnc[nH]1)N1CCN(Cc2ccccc2)CCCN(C(=O)C2CC2)c2cc(Cl)ccc2C1 643565277 AQGQTYNZKLJJKT-UHFFFAOYSA-N 492.023 4.354 0 40 JIAB CC(C)CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643580806 VKXAISCQNZYGOF-UHFFFAOYSA-N 473.617 4.469 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2150250 QLXKFUKKIMOPKW-LJQANCHMSA-N 457.548 4.079 0 40 JIAB biogenic COc1cc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)cc(Cl)c1OC(C)=O 2212514 NKKKQWBXUARWAS-CHHVJCJISA-N 450.672 4.381 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c1C 2639216 VJYXWKZJUNQWSK-UHFFFAOYSA-N 480.517 4.043 0 40 JIAB COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc(Br)c1OC(C)=O 3322421 DUOKKWDIEFRMOD-OVCLIPMQSA-N 450.672 4.381 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 6075137 XOSIOVFAHFKSQP-QFIPXVFZSA-N 465.554 4.321 0 40 JIAB COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1 8764548 OIQMTJDZZGDMID-QYBDOPJKSA-N 489.572 4.397 0 40 JIAB biogenic O=C(CCc1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 8778976 CJFXBHORLASNFO-UHFFFAOYSA-N 458.561 4.282 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1C 9259442 KQRUMYJSLMUCMP-RQZCQDPDSA-N 461.337 4.447 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(Cl)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328865 OAPAFPWQFCJKBU-LJQANCHMSA-N 485.997 4.362 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccccc3Cl)c2=O)=N1 9367754 PBBQSYIWVFGBEO-YJADQXIJSA-N 489.984 4.429 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCCC1 9444261 MNXWBNOEBDNMHV-UHFFFAOYSA-N 466.563 4.134 0 40 JIAB CC(C)(C)c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 9507613 YIWLUGTWMHHCCM-UHFFFAOYSA-N 473.620 4.347 0 40 JIAB Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 9583336 BSNINEXFOCFGKU-UHFFFAOYSA-N 484.961 4.195 0 40 JIAB COc1ccc(C)cc1N1C[C@@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1=O 9633690 UDPMMEPJHOAIMX-INIZCTEOSA-N 480.952 4.251 0 40 JIAB COC(=O)c1c(COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nc2ccccc2c1C 9740275 XDOPUQHVIJLQID-UHFFFAOYSA-N 491.569 4.183 0 40 JIAB Cc1cc(Br)ccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 9828728 XWHGCUJSTSSURD-UHFFFAOYSA-N 466.382 4.196 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N[C@@H](C)c4ccccc4)nnc23)cc1 9831419 JGRCCDBECFNLKS-FQEVSTJZSA-N 465.557 4.211 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9974150 FIUSSOCZKATDJS-FCHUYYIVSA-N 495.915 4.431 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974205 KROKRQQYVQOLLA-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccccc1)C(C)C 11034638 NMFHWAOPJIAWDR-UHFFFAOYSA-N 473.639 4.109 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cc(F)ccc1F 12180603 GAFOPYARTQRORK-UHFFFAOYSA-N 482.505 4.046 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1F 12541811 CYMLHOVMFMXPAF-JOCHJYFZSA-N 471.554 4.095 0 40 JIAB O=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1Cl 12577362 DSHXGDJSKANXCN-ULBZPVTCSA-N 457.913 4.389 0 40 JIAB COc1cc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc(OC)c1 12593262 JPGDACDWKIEADA-CABCVRRESA-N 473.574 4.166 0 40 JIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12633016 PTIPKIDITODWCL-HNNXBMFYSA-N 478.945 4.062 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 12713625 JOKATNSKYAFMFH-XMMPIXPASA-N 477.515 4.399 0 40 JIAB CSCC[C@H](C(=O)Nc1ncc(Cc2cc(F)cc(F)c2)s1)N1C(=O)c2ccccc2C1=O 12797137 COCRXSGPWXTDRB-LJQANCHMSA-N 487.553 4.369 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC[C@H]1CN(Cc2ccccc2)CCO1 12807589 XMNPONNJIUUIBZ-NRFANRHFSA-N 490.654 4.468 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)CC(=O)Nc1ccccc1Cl 12986356 ZOIHIVMOXLIPHZ-UHFFFAOYSA-N 450.898 4.251 0 40 JIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc12 13029000 JOBKGEXZCMOICQ-UHFFFAOYSA-N 481.917 4.419 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504941 VVPFVHBIQBHFTQ-SANMLTNESA-N 472.568 4.089 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1C 13506313 DEQGDOSKUQDQLM-RUZDIDTESA-N 490.629 4.323 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13506524 LDBFSBQPQLIZHB-RUZDIDTESA-N 490.629 4.405 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)CCC3)c1ccc(Cl)cc1 13726936 WESRRBSVPZLLBO-UHFFFAOYSA-N 461.934 4.193 0 40 JIAB O=c1[nH]c(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc2scc(-c3cccs3)c12 14241971 VUAVEXZPMLJNNS-UHFFFAOYSA-N 477.537 4.449 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(I)cn2)cc1Cl 14275597 CUGBCPMPJBBPOG-UHFFFAOYSA-N 482.130 4.128 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H](C)O1 14601656 DIDMXCMLPDIICZ-CHWSQXEVSA-N 476.904 4.409 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)Cc1csc(-c2cccc(F)c2)n1 18012284 SVKIEYQEBGSKFK-UHFFFAOYSA-N 467.444 4.487 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 19946898 KUTRMKABXOWFNZ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19962161 HEQYWABKTQFERS-XMMPIXPASA-N 482.540 4.372 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1 20141505 NXUFLCBISRVMAG-XMMPIXPASA-N 467.017 4.033 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 20495301 MWMNJXYERMFYAJ-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 21225305 ZOAVNQGYEKHKRR-MRXNPFEDSA-N 484.505 4.013 0 40 JIAB CCOc1ccc(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nnc2-c2c[nH]c3ccccc23)cc1 21230396 HQIALQYEQPAHMC-FQEVSTJZSA-N 478.578 4.126 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)c3c(C)noc3n2)s1 22311237 KSGJRPSTOSCUEB-LJQANCHMSA-N 462.531 4.064 0 40 JIAB C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 22928822 KTIQVXHOTXDVNX-FQXADJFYSA-N 452.668 4.448 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1 23054838 VAOKDJAZYCVRJK-UHFFFAOYSA-N 450.944 4.274 0 40 JIAB COc1cc(Br)cc2cc(C(=O)N3CCN(c4c(C)cccc4C)CC3)c(=O)oc12 26843347 GSXPERCOVMAWSZ-UHFFFAOYSA-N 471.351 4.143 0 40 JIAB CCCCn1c(S[C@H](C)c2nc(CCC)no2)nc2cc(S(=O)(=O)N(C)C)ccc21 32761069 FZTDLUQCKZKHLT-CQSZACIVSA-N 451.618 4.276 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(Cl)c1O 33770726 NVEMSRVESQUPKQ-APSNUPSMSA-N 468.865 4.398 0 40 JIAB CN(Cc1ccccc1Br)C(=O)COC(=O)Cc1csc(-c2ccsc2)n1 39984250 WPNIYEDYUZHDJQ-UHFFFAOYSA-N 465.394 4.378 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1cc(-c2ccc(Cl)cc2)nn1[C@H]1CCS(=O)(=O)C1 41024806 MPVRJXBSOKIIGF-KRWDZBQOSA-N 480.373 4.234 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 44848303 FIOVVVKDBJKWOP-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]21C 49877849 WADMTJKRYLAHQV-NKOPCKDMSA-N 478.714 4.196 0 40 JIAB in-vitro COc1ccc2c(c1)c(CC(=O)OCCN1CCCC1=O)c(C)n2C(=O)c1ccc(Cl)cc1 57359334 HMOAAMFMULFGSA-UHFFFAOYSA-N 468.937 4.008 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c(C)c1 57504666 AJDXHDZGRTVQNG-UHFFFAOYSA-N 463.515 4.114 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817122 WYKMYOLEKZKADD-UHFFFAOYSA-N 461.591 4.317 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(C)cc(C)c3)Oc3cc(C)ccc32)cc1 64986357 IJIVZIJNAFCMON-XMMPIXPASA-N 466.559 4.215 0 40 JIAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccccc1Cl 67219473 SNBDKDVCLPKKKN-UHFFFAOYSA-N 469.906 4.151 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(Cl)c4n3C)cc2)C1 100821286 DEEUWNIOJIYAKA-ZMCBVEOSSA-N 464.012 4.055 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@H](c2ccccc2)c2sc(=O)[nH]c2S[C@H]31 100902091 JVFCVUDVYQULRM-BNLCHGIRSA-N 478.570 4.253 0 40 JIAB CC1(C)C[C@@H]2C[C@](C)(CN2Cc2c(O)occ(CN3CCN(c4ccccc4)CC3)c2=O)C1 101363714 DRHILAFDRGWNIH-AMGIVPHBSA-N 451.611 4.068 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@H]1c1ccc(OCC)cc1 103828371 XWBBIWJNTOZNOX-QFIPXVFZSA-N 453.564 4.295 0 40 JIAB CC(C)(C)c1cc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)n([C@@H]2CCS(=O)(=O)C2)n1 105712660 ILWZFZVVPMNQQF-GVWLRFCXSA-N 454.036 4.057 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 222793571 IGTGKDVKSUUSGX-RUZDIDTESA-N 450.604 4.131 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 222834875 BILIWSHUPHRADB-NRFANRHFSA-N 477.399 4.169 0 40 JIAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 223534418 PIIBYGSSBICRDK-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)cc1OC 223659736 GHEVAUZUIDJGRQ-UHFFFAOYSA-N 454.504 4.008 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)/C(=C/c1ccccc1)c1ccccc1 224280533 LLLUOAVYSBZMGN-YYADALCUSA-N 476.598 4.207 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224632116 VPTWTTPTPDSYES-QHCPKHFHSA-N 478.058 4.105 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccccc1 224900690 XXASHESQWZCNAF-UHFFFAOYSA-N 479.602 4.438 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)ccc21 225086147 DUZJCNHTZGKMGL-UHFFFAOYSA-N 467.572 4.160 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c1C 225569308 GDWGNBPXTFNMMT-CLJLJLNGSA-N 491.661 4.456 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225650951 QTJHMQDCSXVBBU-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 226031950 HYLOGJQVESWUIM-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cc(Br)cc3C)CC2)cc1C 226047412 WQSZOINLOUAPRE-UHFFFAOYSA-N 495.439 4.422 0 40 JIAB COc1ccc(-c2nc3sc(=Cc4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1OC 254288222 KGZUVUOANUNMRP-UHFFFAOYSA-N 465.918 4.296 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCn3nc(C)cc3C)CCOCC2)c1 257226876 FMNUORKTTBSDBI-UHFFFAOYSA-N 465.569 4.470 0 40 JIAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)C(C)(C)NC(=O)Cc3ccccc3F)n2)c1 257242033 IATIKEKUFZHYTP-RUZDIDTESA-N 474.580 4.316 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)c(NCc3ccccn3)c2)CCN1C(C)=O 257299615 RQUHFIRVHLALLX-VWLOTQADSA-N 458.562 4.056 0 40 JIAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2Cl)[C@H](O)[C@H]1N1CCc2ccccc2C1 257333080 YABHPRQWJFPOCL-LGKPFJOYSA-N 458.986 4.172 0 40 JIAB Cn1ccnc1-c1cnc(CC2CCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)CC2)cn1 257333647 YCLMHCOAVFEQME-UHFFFAOYSA-N 470.552 4.097 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1OC 260793358 OCINZRQDDPVJQN-FQEVSTJZSA-N 482.602 4.127 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NC[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 260841601 AVXNSERTQUSXHX-IBGZPJMESA-N 452.576 4.195 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 260846809 ZROYSWCPHOCWMS-UQBPGWFLSA-N 464.587 4.224 0 40 JIAB CCOc1ccccc1N(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccccc1 408619215 NDVAFDSDTFQWDF-UHFFFAOYSA-N 468.619 4.366 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408640374 AWZGPAADOIXGIG-GXGSBUKKSA-N 464.949 4.308 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3C)C(=O)[C@H]2C1 408645010 UCQITYDKFBYIMF-PUHATCMVSA-N 486.568 4.416 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)CCC1=O)c1ccc(OC(=O)c2cccs2)cc1 408649173 KSACDRJAAMCVDE-UHFFFAOYSA-N 496.928 4.010 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)c1 408660413 LGEHDZLSVMJEBB-UHFFFAOYSA-N 490.940 4.206 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2CC)cc1 408666338 YQTFXSJGVCLLNK-UHFFFAOYSA-N 477.355 4.311 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c1 409058671 UULKSIDAYDRAOB-NRFANRHFSA-N 451.596 4.290 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409066852 XAMQMNZZANITSG-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1C 409130613 WTVDWIGLDSGINS-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl 409234590 LTDVXHRBLRQLRQ-VCHYOVAHSA-N 463.317 4.337 0 40 JIAB Cc1ccc(CN(CC(=O)NCCCOC(C)C)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367104 FFOKUCLAONXBAR-UHFFFAOYSA-N 460.640 4.042 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCCn1ccnc1C 585270025 ALPRVSWEBSNTFS-UHFFFAOYSA-N 483.584 4.214 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCCN1CCCCCC1=O 585280941 UGMMLFYVKWYXTF-LJAQVGFWSA-N 496.648 4.273 0 40 JIAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnc[nH]1)C2 643568786 KRSXUGWEZAAXSH-UHFFFAOYSA-N 465.642 4.388 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCCn2cccn2)Cc2cc(F)c(F)cc21 643581154 ATLJHVAZXIOKCT-UHFFFAOYSA-N 489.611 4.218 0 40 JIAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)Cc4cccc(Cl)c4)CCO3)n2)s1 2037834690 DEBUNKCBHVTNPW-GOSISDBHSA-N 465.000 4.147 0 40 JIAB CCc1nc2ccc(I)cc2c(=O)n1-c1ccccc1Br 723568 SQSBRSYESORABT-UHFFFAOYSA-N 455.093 4.315 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Br)cc1 990300 HSCNEJGUCQJRTE-UHFFFAOYSA-N 470.319 4.418 0 40 JIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2135425 OATOTYWFOBOPBK-UHFFFAOYSA-N 474.633 4.368 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)c1cc(OC)c(OC)c(OC)c1 2370744 JBSNLIIJAUNMHD-UHFFFAOYSA-N 477.311 4.385 0 40 JIAB COc1ccc(C)cc1-n1c(SCCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O 3280464 XRRRHVNWFVEYEX-UHFFFAOYSA-N 471.538 4.091 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCCC2 3575762 YAJJKPGGBAUCKT-ZDUSSCGKSA-N 469.515 4.094 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 6346734 VRHJOJAXZFSVSQ-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB CSCC[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396931 NGEXPXBTNLOQIS-YEVRIAJKSA-N 474.626 4.013 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1cccc(Cl)c1Cl 8763030 YLYRMGJUICQELM-SNVBAGLBSA-N 456.330 4.136 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1 8774362 FCUHWOKFYVPEJK-OAQYLSRUSA-N 495.655 4.457 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C 8941979 KYPRSWGUPAAKKM-HKUYNNGSSA-N 469.607 4.176 0 40 JIAB CC(=O)[C@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9089957 ZKYGSPSZRQWGMK-KWNHSTDBSA-N 458.901 4.495 0 40 JIAB CCN(CC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 9238745 QTVHIFGFOAJBHY-RBUKOAKNSA-N 457.987 4.235 0 40 JIAB COc1ccc(-n2c(=O)c(CCC(=O)NC3CCN(Cc4ccccc4)CC3)nc3ccccc32)cc1 9512891 MQCOCTDPWJCMOI-UHFFFAOYSA-N 496.611 4.108 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)c1 9578813 XBPPFFUSMYOENC-UHFFFAOYSA-N 486.572 4.242 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1nc(-c2ccccc2)cs1 9594399 AVOPSJATHJXSBF-UHFFFAOYSA-N 496.593 4.097 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)Nc2ccc(OC)cc2OC)c1 9671036 SNRLBGMHUBXFLE-UHFFFAOYSA-N 489.638 4.223 0 40 JIAB O=C(Nc1nc2cc3c(cc2s1)OCO3)c1cccc(NS(=O)(=O)c2ccccc2)c1 9714765 NSVWYDAFKWOQEO-UHFFFAOYSA-N 453.501 4.078 0 40 JIAB CCCCc1ccc(NC(=O)COc2cc(=O)n(-c3ccc(C)cc3)nc2C(=O)OCC)cc1 9761896 VLXDGAOESLEMAN-UHFFFAOYSA-N 463.534 4.078 0 40 JIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccs1 9790450 QNONLFGLQXMGML-OAHLLOKOSA-N 458.561 4.201 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccccc1SCC(=O)N1CCCC1 9952388 PMQYWXSEGULNNQ-UHFFFAOYSA-N 495.523 4.010 0 40 JIAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)C1 9962308 UVIAGHQDSFHDQZ-OPAMFIHVSA-N 466.673 4.345 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9981359 HTMFEOGZVBVMNE-UHFFFAOYSA-N 463.921 4.091 0 40 JIAB COc1cc(/C=C/c2ccncc2)ccc1OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 11858603 LKCHHMSDZNJSDK-SNAWJCMRSA-N 464.543 4.264 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 12565594 JNJADPULWUNMGQ-DLBZAZTESA-N 482.533 4.150 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 12751648 UZUONIRZRMYHAK-UHFFFAOYSA-N 472.950 4.184 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)N(Cc1c(F)cccc1Cl)C1CC1 12778800 CSVXAVBSKMHSBV-UHFFFAOYSA-N 450.963 4.071 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)cc1F 12782103 INGMQBBPZSGORI-UHFFFAOYSA-N 469.586 4.156 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccccc2)n1Cc1ccco1 12783993 HUESZEKTLAMIKC-UHFFFAOYSA-N 484.559 4.096 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 13038023 GAPRCUWUISZKOI-LJQANCHMSA-N 454.596 4.065 0 40 JIAB Cc1ccccc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccccc1 13503284 SNCXXYBDBYWZHK-UHFFFAOYSA-N 458.547 4.018 0 40 JIAB COc1ccccc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2OC)CC1 13503787 GCQVKSVKYWUSFJ-VWLOTQADSA-N 462.598 4.107 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13505735 RWSIXSQYISTNEK-RUZDIDTESA-N 468.598 4.439 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13676316 HIINXUROWXPQSO-KRWDZBQOSA-N 450.988 4.193 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccc(C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714321 BNIBOILCXOGBCW-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(-c4ccc(C)cc4)n[nH]3)ccc2OC)cc1 14329900 CNIPJVGRJKNZAT-UHFFFAOYSA-N 492.557 4.455 0 40 JIAB CC(=O)Nc1ccc2c(CSc3nnc(N4CCCCC4)n3Cc3ccco3)cc(=O)oc2c1 14804085 ZGIHYNUCAGCWQC-UHFFFAOYSA-N 479.562 4.267 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 14861965 COVCBNCHPAXMQS-UHFFFAOYSA-N 499.390 4.495 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccoc3C)ccc2OC)cc1Br 14892969 HKBIHQFQYBOVFP-UHFFFAOYSA-N 495.351 4.421 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCCO4)ccc2Cl)C1 15618857 OHFCOBPIEOIODF-OAHLLOKOSA-N 464.971 4.174 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)c2Cl)cc1 15638913 AUJLQTLRTBTOKC-LJQANCHMSA-N 466.969 4.363 0 40 JIAB CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1 16688520 DCDOPCHRMHHLKI-UHFFFAOYSA-N 493.000 4.437 0 40 JIAB CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2n1 16737142 INTIRQLPEFMJQV-NDENLUEZSA-N 463.902 4.204 0 40 JIAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(Br)ccc1OC 16750506 PBNBUVAGPSULJQ-LJQANCHMSA-N 458.308 4.146 0 40 JIAB COC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1 17045480 WIALYVCRTKGXAS-DEOSSOPVSA-N 460.534 4.436 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 17298834 HSBPCOACMKDGMY-UHFFFAOYSA-N 454.548 4.051 0 40 JIAB Cc1cccc(CCN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)c1 19234887 AGDSKDUAYIZLCZ-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@](Cc2ccc(Br)cc2)(N2CCOCC2)S1 19806020 LXGRBCXDAJLZNK-NRFANRHFSA-N 460.397 4.134 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 19820106 KNWSSGFUMVAOHS-RPBOFIJWSA-N 485.540 4.456 0 40 JIAB COc1ccc(C2=NO[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1OC 19894445 FDXHKBVMRPAAQB-MHZLTWQESA-N 485.584 4.131 0 40 JIAB CC(C)OCCCNc1nc2c(S(=O)(=O)c3ccc(C(C)C)cc3)nnn2c2ccccc12 20355973 GVDNMTWUEFQGMN-UHFFFAOYSA-N 467.595 4.461 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1cccc(Cl)c1 21555003 MWEZXSUGBIIQTB-QGZVFWFLSA-N 472.010 4.136 0 40 JIAB CCOc1ccccc1NC(=O)CSc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 22536424 UQSWRFBNLRIGOP-MOPGFXCFSA-N 454.548 4.422 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)ccc1Cl 22641938 LQWAGINEJBZZSV-GFCCVEGCSA-N 468.000 4.056 0 40 JIAB COc1cc(NC(=O)CSc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)cc(OC)c1 22706530 ZYYJGDNXSFNNOL-RTWAWAEBSA-N 470.547 4.040 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23968215 OWFRAXWMFAUJBD-WUKNDPDISA-N 463.585 4.273 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607336 SDSUIJYRWOQUCZ-UHFFFAOYSA-N 492.041 4.049 0 40 JIAB Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 24773018 LBYVWSVKGBDADY-UHFFFAOYSA-N 481.640 4.125 0 40 JIAB CN(C)[C@@H](CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Cl 24975110 AFBJYAFFXIOOAS-KRWDZBQOSA-N 491.082 4.169 0 40 JIAB COc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3Cl)s2)cc1Cl 27748828 SVGOFLNKUPXFFT-UHFFFAOYSA-N 458.348 4.080 0 40 JIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 30756020 ZKZLIUIBHXMXJU-OAQYLSRUSA-N 460.596 4.283 0 40 JIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)[C@H]1CCCN(c2ncccn2)C1 32796047 IOSHKAUWYLXDLB-VWLOTQADSA-N 455.606 4.272 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)c1 33026260 YSJTYQHQDHTKQD-UHFFFAOYSA-N 497.598 4.113 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1cc(-c2nc(-c3ccc(C)cc3)no2)ccc1=O 33293122 BGLJTPBMLQESJJ-UHFFFAOYSA-N 464.909 4.483 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 35167913 YEWSOLMKAIENNP-JOCHJYFZSA-N 481.622 4.244 0 40 JIAB C=Cc1ccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)N[C@H](C)CC)cc4n3c2=O)cc1 35481576 DHYKHCLQSGFCEM-LJQANCHMSA-N 487.604 4.077 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccccc1F 36685823 YRHIILZABLLJEC-UHFFFAOYSA-N 463.538 4.288 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400202 DSGSYUQTVPWRFK-MRXNPFEDSA-N 471.439 4.214 0 40 JIAB NC(=O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)ccc1Cl 46577041 PPEILONHTBULDC-FQEVSTJZSA-N 456.329 4.072 0 40 JIAB Cc1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(N4CCCC4)nc3c2)cc1 48990402 HFHUGZNSIJWCMG-UHFFFAOYSA-N 456.521 4.363 0 40 JIAB O=C(C1CCN(Cc2coc(-c3ccccc3)n2)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 62606412 JMHXQZHUHAYZEZ-UHFFFAOYSA-N 499.537 4.316 0 40 JIAB COc1ccc(CCNC(=O)c2cnc3scc(-c4ccccc4Cl)n3c2=O)cc1OC 64787984 GYEHWMUVZQMLJQ-UHFFFAOYSA-N 469.950 4.066 0 40 JIAB O=C1CCCN1c1ccc(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1 67258335 BCUMPEWPWSQCSH-UHFFFAOYSA-N 451.935 4.042 0 40 JIAB COc1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C1=O 101362137 YQKJVHCYGUECQC-IFMALSPDSA-N 476.330 4.240 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678328 CXWXJQNYQRSNIU-BDBYIUKBSA-N 484.599 4.315 0 40 JIAB COC(=O)c1cn(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c2ccccc12 222615363 ISWVDXFCNNUMJP-UHFFFAOYSA-N 472.588 4.013 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 222788109 QILNLDIYBXLRHX-UHFFFAOYSA-N 480.586 4.187 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 223193055 AVAPSURNKYRNTA-UHFFFAOYSA-N 495.001 4.178 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223329689 VCJKSLANMZBFMK-NMNUPHIUSA-N 463.559 4.280 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 223449770 CDJDGWGKYUBOBJ-XMMPIXPASA-N 476.548 4.263 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223519778 OIMZUZKJJUMSQN-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC2CCCC2)c1 223820421 OTCUETFQCGHCDQ-QGZVFWFLSA-N 474.985 4.212 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224628428 KZENCZYGUJCYDH-KRWDZBQOSA-N 463.965 4.395 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3C)S(C)(=O)=O)cc2)c1 224643588 TVTHXPKCDALIKV-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)s2)cc1 225475904 LOOPPHPZTATVAB-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1cccnc1 225499376 UFMXTUAPMYSRMI-UIOOFZCWSA-N 482.613 4.495 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCC(C)CC3)n2)cc1 225930534 QRPNRWCSCNTBRA-UHFFFAOYSA-N 454.644 4.198 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225941833 XQYCZSGGFGNQHD-UHFFFAOYSA-N 479.602 4.134 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)cc1 226072203 FZLOOYABAYRWDA-MRXNPFEDSA-N 477.424 4.136 0 40 JIAB Cc1nc(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)cs1 257208031 BKJPHQHAQNEZQG-AVRDEDQJSA-N 476.042 4.346 0 40 JIAB Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCCN(C(=O)c3ccccc3Nc3ccccc3)C2)n1 257241474 HYDKWUUHNLYBQC-HHHXNRCGSA-N 457.578 4.424 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)c(OC)c1 408555087 DJSYPHFEDKSUPJ-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@H]21 408639659 GQLNZMLXDOWWLW-LCSKGXRCSA-N 478.932 4.000 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1C 408667124 QDBSGSZDQVLPOB-ARMQZXDMSA-N 474.557 4.188 0 40 JIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)c(C)c1 408994052 YECGCNKGFPTVHQ-LJQANCHMSA-N 491.329 4.377 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1 409052377 DFZBVTWERMGJAJ-JLPGSUDCSA-N 488.565 4.422 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccccc2)c(C)c1 409060675 SPHLFMWWNZNJSW-UHFFFAOYSA-N 466.559 4.170 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409135579 RINMAPHJLMDRBC-INIZCTEOSA-N 455.559 4.276 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 409174442 UBPMJYZASMOTDN-HHHXNRCGSA-N 460.599 4.484 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2ccc(Br)cc2)C1=O 409241624 KQDMGXKJIWZEJP-KGENOOAVSA-N 493.361 4.334 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1ccc(OC)cc1 409378654 RBWRYXZSFRBJAB-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB Cc1nnnn1-c1cc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)ccc1F 590148246 VKLJMENHEVSICO-OAHLLOKOSA-N 478.528 4.302 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc3nc(C)c(C)nc3c2)Cc2ccc(F)cc21 643558678 TYGUCPGHCAKSQA-UHFFFAOYSA-N 491.611 4.495 0 40 JIAB Cc1nccn1CCCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583704 IFGLNQAKWDRUNR-UHFFFAOYSA-N 488.636 4.107 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc2ccccc12 2120643 SDXJPDCKLNZMNL-LMSRTUJASA-N 493.588 4.433 0 40 JIAB Cc1ccc(CN2C(=O)/C(=c3\sc4nc(-c5cccc(Cl)c5)nn4c3=O)c3ccccc32)cc1 2356094 QIMSTXWLRUTZSH-DQRAZIAOSA-N 484.968 4.245 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(OC)cc1 2690976 FIDAEHPMJQPGOF-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3n2)cc1 2770481 ATVXQJDNMHMKRF-UHFFFAOYSA-N 452.417 4.001 0 40 JIAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCc3ccccc32)cc1 3230419 HLOHZAJGNFDMRB-SANMLTNESA-N 476.598 4.180 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)cc1 3365403 XAFNCHWJCVSMTB-LICLKQGHSA-N 473.529 4.209 0 40 JIAB Nn1c(SCC(=O)NCCC(c2ccccc2)c2ccccc2)nnc1-c1cccc(F)c1 3445546 IIIBGQNCGICRIN-UHFFFAOYSA-N 461.566 4.229 0 40 JIAB COc1cc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc(OC)c1OC 3469131 RKWBVQWADNFGEY-UHFFFAOYSA-N 450.517 4.177 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 4123093 YXULPCVZFFTGLP-UHFFFAOYSA-N 493.032 4.358 0 40 JIAB CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 6600170 NOUNBXFOKFZGNS-ISKFKSNPSA-N 486.634 4.333 0 40 JIAB CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)ccc1O 8417907 ZCBQRTFHFGRFSL-XXMKCSCWSA-N 486.618 4.485 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1 8612091 WBFDNGZJVYBCCW-KRWDZBQOSA-N 482.071 4.369 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)NCc1ccc(-c2nc3ccccc3s2)o1 8718578 AXPNRUJLNRNFQM-DEOSSOPVSA-N 492.582 4.018 0 40 JIAB O=C(NCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1sc2ccccc2c1Cl 8766947 SLAGQBMGMHMMDS-MRXNPFEDSA-N 456.951 4.419 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3c(Cl)cccc3Cl)CC2)cc1 8773114 IRLBFVHLOFSMIQ-UHFFFAOYSA-N 473.378 4.082 0 40 JIAB aggregator CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 8824905 JQEDJYGZYRMDLX-GOSISDBHSA-N 468.497 4.047 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@H](c2ccc(OC)cc2)N(C)C)cc1 8825732 SZRWUQVACAZGHO-KJHJDATOSA-N 473.573 4.388 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)CC1 8831662 RUDRMQDPQJNFQG-UHFFFAOYSA-N 472.614 4.000 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C)c1ccccc1 8861290 AVFLESGKEMHTRT-KRWDZBQOSA-N 472.574 4.099 0 40 JIAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3ccccc3C)cc2)cc1 8922304 AXNJPFNCELXAJZ-UHFFFAOYSA-N 495.553 4.216 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Nc4ccccc4F)s3)c2C(N)=O)C1 9126142 KXBUYLIXCWQLEQ-SNVBAGLBSA-N 477.612 4.437 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@@H]2c2cccs2)cc1 9170328 PDPYAAOMDKLEJQ-YADARESESA-N 472.570 4.046 0 40 JIAB COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c(OC)cc1NC(=O)c1ccccc1 9223835 OFVVNMTVWOOFPD-QGZVFWFLSA-N 477.492 4.087 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2C)cc1Br 9237766 FGHMUNDXQRHDMI-MSOLQXFVSA-N 474.384 4.064 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccccc2C)cc1 9260325 GACIBCINAAMLSV-XMMPIXPASA-N 483.615 4.215 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)c(C)c1 9275054 DIWBUSURWONECC-QGZVFWFLSA-N 454.552 4.169 0 40 JIAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 9304204 HTWWWPYOFJLLQZ-LPSQLEIASA-N 488.462 4.076 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)n(C)c12 9393249 IPRNNQSDBOZRCR-NGKHFMBDSA-N 487.647 4.046 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3OC)nnc2[C@H](C)N2CCCCC2)cc1 9562724 SOHGAYMAESTTEP-IBGZPJMESA-N 495.649 4.240 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1Br)N(C)C[C@@H]1COc2ccccc2O1 9592358 QOGROQSMZDLUBI-TZMCWYRMSA-N 484.188 4.310 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 9632190 ORHGDFAMHHCJRJ-UHFFFAOYSA-N 458.580 4.170 0 40 JIAB COc1ccc2c(COC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc(=O)oc2c1 9633086 MHGPETFHPUNCRN-UHFFFAOYSA-N 471.465 4.074 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2ncsc2c1 9640617 XCJIYFNDZAQMPK-UHFFFAOYSA-N 467.528 4.121 0 40 JIAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1=O 9766473 XCWZZXULNHXTNI-AREMUKBSSA-N 470.554 4.293 0 40 JIAB CCOc1cc(C(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc(OCC)c1OCC 10010397 FXVDERFOJOOGHF-UHFFFAOYSA-N 490.000 4.457 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10398254 CSXQJGUILUXANB-PKOBYXMFSA-N 463.669 4.448 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 10542379 SIVARXILHYJWAU-UHFFFAOYSA-N 482.524 4.094 0 40 JIAB Cc1ccc(Cn2c(SCc3nnnn3Cc3ccccc3)nc3ccccc3c2=O)cc1 11059127 NXQRWRXOVAQCOJ-UHFFFAOYSA-N 454.559 4.080 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(NS(=O)(=O)c2cccs2)CC1 11719922 DXZKZSAKKUGNDL-LBPRGKRZSA-N 495.976 4.190 0 40 JIAB Cc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(F)cc2)Cc2ccco2)c1 11917013 ZZFPOCQORSOVDQ-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB COc1cc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCc1ccccc1 12682428 SCTLLAIJNPTQJT-UHFFFAOYSA-N 494.613 4.331 0 40 JIAB COc1ccc(CCNC(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC 12739428 WMWMFQXRAUQVDY-UHFFFAOYSA-N 483.977 4.155 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13032242 FPXZIIDUDOZRIY-DEOSSOPVSA-N 491.617 4.273 0 40 JIAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)n2)cc1 13056613 XZSZWWIKZPRZSO-IAGOWNOFSA-N 471.604 4.169 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCC[C@H](C(N)=O)C3)n2C2CCCC2)cc1 13126821 YLENGKAZSGVULH-SFHVURJKSA-N 469.655 4.174 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)c1 13131137 JDHJWQAIIZXAET-UHFFFAOYSA-N 490.545 4.460 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13134269 LYPWJASCGIFKEH-UHFFFAOYSA-N 497.642 4.271 0 40 JIAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)C(=S)N1CCc1ccccc1)Nc1ccc(F)cc1 13552378 NGMKQPBXZUDJCD-DEOSSOPVSA-N 475.589 4.437 0 40 JIAB O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1c(F)cccc1Cl 13576886 BWQDYQDCVVWDCF-NRFANRHFSA-N 457.933 4.045 0 40 JIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CCc4ccc(OC)cc4)s3)CC2=O)cc1 13942593 KGYPWQRIGDPQQC-SFHVURJKSA-N 450.564 4.201 0 40 JIAB Cc1noc(C)c1CCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 15356047 LCXPRAZLKKSJRJ-UHFFFAOYSA-N 453.564 4.372 0 40 JIAB CCOC(=O)c1c(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)sc(C(=O)NC)c1C 15358678 NBGMXFXTSRSURF-IBGZPJMESA-N 489.594 4.111 0 40 JIAB COc1cc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc(OC)c1OC 15882469 CFNXQIFAPCWSCG-UHFFFAOYSA-N 461.971 4.246 0 40 JIAB CCOc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1 16844277 JUXKVWULGZLMGO-UHFFFAOYSA-N 489.594 4.049 0 40 JIAB CCCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21 17083382 KXPNUSUXGYPHDM-LJQANCHMSA-N 467.157 4.429 0 40 JIAB COc1cc(Br)c(C(N)c2cc(OC)c(OC)cc2Br)cc1OC 19737087 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JOXSBLOVFDJVIA-UHFFFAOYSA-N 454.951 4.058 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3ccccc3SC[C@]3(C)NC(=O)NC3=O)cc2)cs1 24775452 FLXRVOLAHKUZBE-QFIPXVFZSA-N 452.561 4.061 0 40 JIAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCc2sccc2[C@@H]1c1ccccc1 25901075 LMXGTCKLXQGTEE-VWLOTQADSA-N 457.555 4.172 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1C 26418232 KMQUVBAOEKKBQV-PFJPUJKESA-N 484.637 4.246 0 40 JIAB COc1ccccc1N1C[C@@H](C(=O)OCc2csc(N(C(C)=O)c3ccccc3F)n2)CC1=O 32957597 SJIHJRSJYUFTSL-INIZCTEOSA-N 483.521 4.072 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 35419825 MXBBIDUDKGYXHL-OAHLLOKOSA-N 455.559 4.047 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3[nH]ncc3-c3cccc(Cl)c3)CC2)cc1 58160141 QEKBSZLXCOYLFT-UHFFFAOYSA-N 458.971 4.078 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(F)cc3)sc2c1 59417488 XPHAXVXNGBPQSM-UHFFFAOYSA-N 488.595 4.026 0 40 JIAB CCc1noc(CCCC(=O)O[C@@H](c2ccccc2)[C@H](C)N(C)S(=O)(=O)c2cccs2)n1 62564165 QMDKWSTWZYUJNX-KSFYIVLOSA-N 477.608 4.010 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(CCc3ccccc3)c(=O)c21 64817081 GXWNLHABTHYJGA-UHFFFAOYSA-N 479.581 4.342 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1cccc(OC)c1 64817423 GSENUOGCGWRGKI-UHFFFAOYSA-N 491.617 4.271 0 40 JIAB COc1ccccc1CNC(=O)Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1 67207953 RFRAFCOLYSWSFA-UHFFFAOYSA-N 472.423 4.429 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1cc(F)ccc1Cl 67291650 HBUKLUZAVKCSIZ-UHFFFAOYSA-N 476.936 4.403 0 40 JIAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 96336024 BXUNMOSEPPQQHC-KNQAVFIVSA-N 471.893 4.159 0 40 JIAB CS(=O)(=O)[C@@](Br)(I)C(=O)c1ccc(-c2ccccc2)cc1 96518506 JUQPRJFQUGRTCU-HNNXBMFYSA-N 479.133 4.065 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(F)c3)no2)cc1 98211387 VWZQTJOOSYZFNE-UHFFFAOYSA-N 464.453 4.168 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 100281093 TZGISSIFXJMUTL-HUCDYXQFSA-N 493.357 4.233 0 40 JIAB Cn1/c(=N/C(=O)CSCC(=O)Nc2nc(-c3ccccc3)cs2)sc2ccccc21 100825464 KHDOVOGNAYDXGY-FLFQWRMESA-N 454.602 4.163 0 40 JIAB O=C(COc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 102513207 GKEHIBAQMVPQFM-AMIJONBRSA-N 485.492 4.296 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 103537794 NJXYULHSTSKAPV-FLFXDLLNSA-N 470.356 4.041 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(Cl)cc2)cc1OC 107615002 ZWRBNIKUELYTRS-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)c1 222568749 RVUWKEBXXXDUMF-UHFFFAOYSA-N 496.629 4.340 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 222812281 GMCPXNZXDNFEPF-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(C)=O)cc1OC 223190703 YVGNBWTXFIVSRR-RUZDIDTESA-N 478.564 4.162 0 40 JIAB C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223196183 HIBCCJXAJKSORX-CYBMUJFWSA-N 483.040 4.277 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325362 JEBKTLCZXAPBTP-RTFZILSDSA-N 463.559 4.500 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCOc1ccc2ccccc2c1 223586154 IPIZQPLLLPCSGH-UHFFFAOYSA-N 478.545 4.369 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223826765 WZIFZFHBHMMDAE-HXUWFJFHSA-N 479.042 4.200 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 224123141 RFBUZRVYGQRTHV-INIZCTEOSA-N 477.399 4.169 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCCCCC1 224144858 LUCYURFMSLXJNO-UHFFFAOYSA-N 481.014 4.031 0 40 JIAB Cc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NCC(C)C)c1 224158424 HPAWOOYLCMPIPQ-FQEVSTJZSA-N 457.574 4.298 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](c1ccccc1)c1cccc(C)c1 225029500 QYHLJTSYLDLOLY-RPBOFIJWSA-N 466.603 4.454 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)ccc21 225140542 SOXSTVOVRRBDPP-UHFFFAOYSA-N 469.588 4.202 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)ccc1C 245228193 JQSLGCDJYNLGMG-KKLQWCBXSA-N 486.634 4.308 0 40 JIAB Cc1cc(OCCN2CCN(c3ncc(C(=O)O)c(CCc4ccccc4)n3)CC2)cc(C)c1Cl 257230048 GAOFUTMNFBAESG-UHFFFAOYSA-N 495.023 4.431 0 40 JIAB Cc1ccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(OC(C)C)c3)CC2)cc1 257255708 KINRJDXSMJBNLN-ZODMCCGTSA-N 468.594 4.227 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@@]3(CCCN3CCc3ccccc3)[C@@H](O)C2)nc1-c1ccccc1 257262218 LKPYDIOOLAWOFX-CUBQBAPOSA-N 490.673 4.201 0 40 JIAB CN(C[C@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCc1nc2ccccc2s1 257276920 NVRDDUIASBUHBO-AREMUKBSSA-N 475.618 4.052 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3ccnc(-c4cncnc4)c3)C2)n1 257280178 OJVDIRINKUATCW-NRFANRHFSA-N 465.561 4.081 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257281435 OPELFYMHWSXIEU-IVADEEDNSA-N 474.598 4.074 0 40 JIAB O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)CC1 257337843 YUQUOMUVSATYCV-RUZDIDTESA-N 474.605 4.125 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 260941201 RMMCAQRMCVOZRL-AFMDSPMNSA-N 476.598 4.317 0 40 JIAB CCOc1cc(C(=O)Nc2cc(OC)ccc2OC)cc(I)c1OCC 408559281 ZBRYNEGCJXUIRC-UHFFFAOYSA-N 471.291 4.358 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C)c(Cl)c2)C1 408560071 BTICQGQSCQSERB-CQSZACIVSA-N 457.379 4.350 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]12 408653735 AMMDVWXMHKSKEI-SOIKWTOOSA-N 486.446 4.203 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccccc1 408659596 VZVRANSAFOJHOA-JKUBGBAOSA-N 495.362 4.287 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3)C(=O)[C@H]12 408662071 MVCBRRRNIQBJDX-GFHCSAFJSA-N 478.932 4.146 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408662808 POXJTCRCNCBVEM-CVKIWWORSA-N 474.557 4.142 0 40 JIAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409066083 GXPDZLZYCOZROU-SFHVURJKSA-N 472.640 4.229 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 409085907 XGTGHUSIXVFXDX-OGRZUZBBSA-N 495.604 4.191 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409307093 QYOZXTPPMHVHDA-BGYRXZFFSA-N 483.398 4.030 0 40 JIAB C[C@]1(c2ccc(CNC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccco3)CC4)cc2)NC(=O)NC1=O 523847539 FBLVKSBQHAHYBZ-NZWFKXONSA-N 492.535 4.299 0 40 JIAB OC1(COc2ccc(F)cc2)CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)CC1 585280466 NYWOISDNRMETHB-UHFFFAOYSA-N 459.949 4.161 0 40 JIAB Cc1ccc(-n2nc(C(=O)Nc3nc(CN4CCN(c5ccccn5)CC4)cs3)c3c2CCC3)cc1 589570389 HGHNIJFTFFNDDU-UHFFFAOYSA-N 499.644 4.095 0 40 JIAB Cc1ccc2nc([C@@H]3CCCN(C(=O)c4ccc5c(c4)S(=O)(=O)c4ccccc4C5=O)C3)[nH]c2c1 589694557 PEHDYNBQRYFDSN-GOSISDBHSA-N 485.565 4.268 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)n1 643567764 VIOIITRVEQMHIO-RPBOFIJWSA-N 478.685 4.619 0 40 JIAB COc1ccc(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)cc1F 1549175177 ZNPJFCZSABYIEQ-RUZDIDTESA-N 479.596 4.049 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCC(C)CC2)no1 800260 CWXGIESRGYPNBE-UHFFFAOYSA-N 484.597 4.331 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCOCC1 866793 DHQPZAVXOXCCCW-OLZOCXBDSA-N 493.711 4.432 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2ccc(C(C)=O)cc2)cc1OC 1176937 TYDDLKPHWWKYAD-UYRXBGFRSA-N 450.516 4.378 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 1289320 DTZLRUSUVGZTQR-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2384446 NZMNHNRRSYXINX-JOCHJYFZSA-N 469.559 4.033 0 40 JIAB C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccc(N2CCOCC2)cc1 2664610 ICINXAORXDHZOC-CQSZACIVSA-N 459.572 4.377 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)COc3ccc4c(C)cc(=O)oc4c3)n2)c1 3355739 WQTOBFULUOIRNY-UHFFFAOYSA-N 452.488 4.260 0 40 JIAB CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 4122820 MOFRHIRRALREGS-UHFFFAOYSA-N 452.624 4.351 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 8438707 BJFJOFPCYFADAC-QNVWVOQGSA-N 472.537 4.213 0 40 JIAB O=C(Nc1nnc(-c2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8685664 MLJBYBKXIJRIEW-UHFFFAOYSA-N 480.974 4.037 0 40 JIAB aggregator CC(=O)Nc1ccc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1 8705029 DVLDUDJYOUORLH-UHFFFAOYSA-N 463.515 4.357 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)c2C)no1 9056178 VFJKINBLLVNIET-UHFFFAOYSA-N 488.635 4.325 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)ccc1Cl 9191031 QUXMHXOLFPBNSU-RDJZCZTQSA-N 456.391 4.285 0 40 JIAB Cc1cccc(-n2c(S[C@H](C)c3nnc(-c4cccs4)o3)nnc2N2CCOCC2)c1 9207422 CQIAJQAPGNWSQD-OAHLLOKOSA-N 454.581 4.377 0 40 JIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1 9207909 ZBNHWTLVIZEUJQ-INIZCTEOSA-N 459.531 4.302 0 40 JIAB COc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1 9260344 WHVSNAGWSKITKY-LJQANCHMSA-N 455.561 4.120 0 40 JIAB O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1CSc1ncn[nH]1 9283099 CUVRRWMRCDSMOE-UHFFFAOYSA-N 472.570 4.483 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9283443 PEELVMJFZBFESK-UHFFFAOYSA-N 484.961 4.195 0 40 JIAB COc1cc(-c2noc(-c3nnn(-c4ccc(Br)cc4)c3C)n2)cc(OC)c1OC 9300481 BCGAZHKAIYDPJP-UHFFFAOYSA-N 472.299 4.081 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc(OC)c1 9332278 HTBLBVJYSLTUQI-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB COc1ccccc1Nc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)s1 9378838 RVIFHFXZIZNQPN-UHFFFAOYSA-N 475.621 4.060 0 40 JIAB COc1ccc(C(=O)CSc2nc3ccccc3c3nc(-c4cccnc4)nn23)cc1OC 9485127 WFFNSBHMCCHROU-UHFFFAOYSA-N 457.515 4.332 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)CC2)c1C 9540008 FPRMSPUDFSWXAG-UHFFFAOYSA-N 498.048 4.398 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc1 9599734 AEHJWOSSNWDYEF-UHFFFAOYSA-N 497.642 4.454 0 40 JIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 9646420 BSIBVBPNVVANQP-UHFFFAOYSA-N 464.996 4.161 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(CSc3nnnn3-c3ccccc3OC)[nH]c(=O)c12 9742026 MDOQSZWEWGTPDZ-GFCCVEGCSA-N 456.597 4.158 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(C)nn(-c2ccc(F)cc2)c1Cl 9813126 AMYRCIMQDRTSEQ-UHFFFAOYSA-N 471.920 4.032 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)Nc1ccccc1 9831447 IUZUHJJJIOJVQE-UHFFFAOYSA-N 457.921 4.317 0 40 JIAB C[C@H](OC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)C(=O)Nc1ncnc2[nH]cnc12 9909015 GNLBYLIXNUANOC-ZDUSSCGKSA-N 467.938 4.483 0 40 JIAB Cc1ccc2c(C)c(C(=O)N(Cc3ccc(Br)o3)[C@@H]3CCS(=O)(=O)C3)oc2c1 11914251 LAKIBGFSBNLEOX-CQSZACIVSA-N 466.353 4.235 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S[C@H](C(=O)NC2CC2)c2ccc(F)cc2)nc1 12480525 YTVPGNFQEPYZNI-QFIPXVFZSA-N 477.627 4.286 0 40 JIAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)c1 12484720 AVHIORPNBWFSPS-GOTSBHOMSA-N 479.602 4.452 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1 12488022 BTIOHFXOJCZSJE-RUZDIDTESA-N 487.581 4.470 0 40 JIAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1cccnc1 12531966 LJFALTIDCVNLJS-YLJYHZDGSA-N 464.595 4.209 0 40 JIAB COc1ccc(NC(=O)c2ccccc2N[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 12536500 PDWVBDSRYNNTNC-LJQANCHMSA-N 474.561 4.223 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 12549103 UMWSCTVUUIGQFX-OALUTQOASA-N 452.498 4.052 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)c1C 12559325 QVFIJVHTCOANBD-UHFFFAOYSA-N 468.604 4.111 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(N(CC)CC)cc2)n1-c1ccccc1 12608947 WZRATHSAHMWEGO-KRWDZBQOSA-N 466.611 4.107 0 40 JIAB CCOC(=O)c1c(NC(=O)CCn2cnc3ccc(Br)cc3c2=O)sc(C)c1C 12740234 LJWPGPXMLGRLKG-UHFFFAOYSA-N 478.368 4.043 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 12748410 ALWLBSKQSXWHPU-QFIPXVFZSA-N 470.591 4.436 0 40 JIAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1OC 13025286 UEUFFWVWJDPSGW-VWLOTQADSA-N 477.561 4.177 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13031637 HVHTVNCLBZJSTI-QHCPKHFHSA-N 465.579 4.018 0 40 JIAB Cc1ccccc1N(C(=O)[C@H]1CSC(=O)C1)[C@@H](C(=O)NC1CCCCC1)c1ccccn1 13086211 PFCKGIIFTLKJEI-WZONZLPQSA-N 451.592 4.193 0 40 JIAB COc1cc([C@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)C2CC2)cc(OC)c1OC 13151199 VGYKFWWQHNIMBV-HSZRJFAPSA-N 472.607 4.108 0 40 JIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 13163268 PBUDFZTYHFUQGS-UHFFFAOYSA-N 471.579 4.078 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500412 AQRMBCAUPHRQDL-UPVQGACJSA-N 496.656 4.437 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)S(C)(=O)=O)cc1C 13646891 CHQVTKNMEXEAMY-UHFFFAOYSA-N 471.667 4.266 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(F)cc2)cc1 14154923 GAVAYDXGEDZWSN-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB COc1ccc([C@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)N2CCOCC2)cc1 14161254 CXGSWHDYVGIVSQ-NRFANRHFSA-N 455.942 4.115 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1OC 14275224 XZTHYEJFWKRSKK-UHFFFAOYSA-N 490.173 4.061 0 40 JIAB COc1ccc(-c2csc(NC(=S)NC(=O)COc3ccccc3)n2)cc1Br 16226744 YMIXBDSLJDAJSU-UHFFFAOYSA-N 478.393 4.473 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccc(I)cc1 16450425 QUOHQJDDRGJGEQ-UHFFFAOYSA-N 451.333 4.018 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1n[nH]c(=S)s1)c1cc(OC)ccc1OC 16768845 ZXQDMFJCNZDFCH-UHFFFAOYSA-N 474.564 4.171 0 40 JIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1F 16844283 TYQAPTJUXLUHDY-UHFFFAOYSA-N 477.558 4.098 0 40 JIAB Cc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 17041600 PCVNDLIHXKQCLV-JOCHJYFZSA-N 488.613 4.313 0 40 JIAB COc1cc(-c2noc(C3CCN(S(=O)(=O)c4ccccc4)CC3)n2)ccc1OC(C)C 17113583 VNCLUVNZCVVPQL-UHFFFAOYSA-N 457.552 4.101 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CC1 17882572 DEHBFHSYIPQEKE-HNNXBMFYSA-N 467.595 4.044 0 40 JIAB O=C(COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1ccccc1OC(F)F 19298971 RNRKZURKLZQWAR-VOTSOKGWSA-N 453.825 4.298 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)c(C)c1 20005001 MTVWFTBZELWPBF-JOCHJYFZSA-N 458.530 4.418 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)[C@@H](Sc2nc3ccccc3s2)c2ccccc2)cc1 20198297 QSUWFZJVUUXKQC-FQEVSTJZSA-N 469.613 4.094 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccc(C)cc1 20235287 BQUPOUBAYFHBCL-UHFFFAOYSA-N 452.532 4.090 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2Cl)cc1 22914006 PZZMYPKMBILVLQ-UHFFFAOYSA-N 464.031 4.301 0 40 JIAB C[C@@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 25983218 AROIXXLBYKQLIZ-LLVKDONJSA-N 488.969 4.454 0 40 JIAB CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4F)o3)C[C@H]2C(C)C)CC1 30883375 XJPRCUWZXRDWKK-FUDKSRODSA-N 454.590 4.437 0 40 JIAB biogenic,in-vitro Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1C 32736680 KTMHPAFDEBUTGO-MUUNZHRXSA-N 453.542 4.078 0 40 JIAB CC1CCN([C@H](CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c2cccs2)CC1 32983106 UVFSUZUWGYUKHX-JOCHJYFZSA-N 464.635 4.387 0 40 JIAB Cc1cc(SCC(=O)Nc2c(F)cccc2F)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087567 VRFPOJPGPYSSQB-UHFFFAOYSA-N 477.558 4.337 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087590 LMLJSGGIBZOZBI-UHFFFAOYSA-N 498.630 4.017 0 40 JIAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nc2ccccc2s1 35352923 MXHRBOWJTITGCZ-UHFFFAOYSA-N 455.565 4.226 0 40 JIAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1cccc(Cl)c1 35377880 XYQGNENBJJYVIS-KRWDZBQOSA-N 457.943 4.365 0 40 JIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 36234790 MSSSMWTWFHMGOX-HXUWFJFHSA-N 465.731 4.231 0 40 JIAB O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400255 HAEZEUIKOACCFX-AWEZNQCLSA-N 477.830 4.250 0 40 JIAB Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C 41105661 XSXBZXCCQLVHKC-QKKBWIMNSA-N 467.429 4.096 0 40 JIAB COc1ccc2c(C)c(CCC(=O)NC[C@H](CC(=O)O)c3ccc(Cl)cc3)c(=O)oc2c1 42711604 VBXGRFCZQSALTR-INIZCTEOSA-N 457.910 4.071 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 44844081 GICPRJMABRFSMP-UHFFFAOYSA-N 487.025 4.185 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)NC[C@](O)(c1ccccc1)C(F)(F)F 58329756 VCMBFXPYKUGEKR-INIZCTEOSA-N 452.654 4.048 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3)n(Cc3ccccc3Cl)c(=O)c21 64817313 OAYGAVSCHCZSBR-UHFFFAOYSA-N 467.982 4.354 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4ccc5c(c4)OCO5)[C@H]32)c1 66091741 DNCCLDVZUFKAEB-NHCUHLMSSA-N 459.506 4.149 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)nc2cc(C)[nH]c2c1=O 67238981 WOEJRQAABKQTBT-GFCCVEGCSA-N 464.975 4.405 0 40 JIAB Cc1cc(I)ccc1NC(=O)c1cccc(I)c1 70134638 SLIYNCRZTCYKOO-UHFFFAOYSA-N 463.056 4.457 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2)cc1OC 96116512 RAIXRCXCIRSNAA-LGKGCUSLSA-N 477.605 4.350 0 40 JIAB biogenic O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1nc2ccccc2s1 139348767 JFMXNJFNUORQMP-UHFFFAOYSA-N 476.945 4.113 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 223981269 VCRDVLCDZKUYCA-QHCPKHFHSA-N 470.610 4.369 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 224100172 TYMSUHBQZRXCEJ-GOSISDBHSA-N 473.411 4.347 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1)S(C)(=O)=O 224661654 IAFQCGPNKHFOSW-INIZCTEOSA-N 450.973 4.042 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(I)cc2)c(I)c1 225010786 UXISEQWIWLDMLS-UHFFFAOYSA-N 463.056 4.457 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225515922 ZMUQCPFLGMOVBC-XMMPIXPASA-N 450.966 4.413 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257248387 JDLFPVQARRTXNR-DEOSSOPVSA-N 496.571 4.288 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)N1CCc2ccccc2C1 408533041 PISFELSYLXACQI-UHFFFAOYSA-N 482.989 4.055 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Cl)c1OC(C)C 408550669 IUKOYDUYNCRLSJ-GZTJUZNOSA-N 452.960 4.185 0 40 JIAB CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1cccc(Cl)c1 408558038 HYEKCTBHRNMZRX-UHFFFAOYSA-N 488.949 4.198 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1NC(=O)c1ccccc1 408616839 BGPAXTABJPRLTR-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)Cc1ccccc1 408626367 YIEUESWZOCHHJP-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccccc2)cc1 408630182 OXRSXUFLRJXPSJ-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)CCc1ccccc1)S(=O)(=O)c1ccccc1 408630966 YPAFMYAVSKUFDE-OAQYLSRUSA-N 466.603 4.418 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@@H]4C3=O)c2)CC1=O 408646004 VIBSCIWPTCEDMX-CPYVPJLFSA-N 474.557 4.127 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 408651833 BIJLMKVAKBNFBV-KRWDZBQOSA-N 478.476 4.161 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408657475 UHPJDYGFBRREHY-RZTYQLBFSA-N 480.948 4.174 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408666154 ZZOPTNZCTFPPOO-RFZJPIJTSA-N 452.938 4.390 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2cccc(Cl)c2)cc1 408921163 UAGIUPKCUPQNDH-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2nc(-c3ccccc3)cs2)c1=S 409164639 LIWXDYBVQIZXEX-UHFFFAOYSA-N 492.630 4.435 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1Br 409346418 LRQXIKSHNACMQN-YBFXNURJSA-N 487.375 4.079 0 40 JIAB O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 501386245 HCRBZARTGURTKS-UHFFFAOYSA-N 479.584 4.011 0 40 JIAB COc1cccc(-c2cc(-c3cc4c(cc3OCC(=O)O)OCO4)nn2Cc2ccccc2)c1OC 585264808 OTEDYYNPTSHXAM-UHFFFAOYSA-N 488.496 4.475 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccc(Cl)cc5)CC4)ncnc23)cc1 1370793 NNABZAQVRVQZMO-UHFFFAOYSA-N 465.966 4.378 0 40 JIAB CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 2207312 SBJRXCNNLPVYSL-UHFFFAOYSA-N 466.494 4.490 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(Br)cc1 2223155 GXQVTJIMHRJTMX-UHFFFAOYSA-N 498.764 4.266 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2326587 UVYCZNGIOPWKTB-UHFFFAOYSA-N 464.532 4.188 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 2722241 CWFGMKFECXYURV-UHFFFAOYSA-N 494.544 4.418 0 40 JIAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3)nn2)cc1 8297716 YRKMQAIENMOXNR-GPXOXTDOSA-N 457.622 4.269 0 40 JIAB biogenic,in-vitro O=C(CCCn1c(=O)c2sccc2n(Cc2c(F)cccc2Cl)c1=O)NCc1ccccc1 8593048 DGOJTWRWMLWWHR-UHFFFAOYSA-N 485.968 4.162 0 40 JIAB CCc1ccc(C(=O)COC(=O)[C@@H](CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8683158 OCLZKYIGYFIDKF-ZVUJHCQASA-N 457.636 4.429 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1 8719611 XWXXGYHEIYQEJZ-IBGZPJMESA-N 475.471 4.079 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 8879585 LOZCXPIORQVUIK-UHFFFAOYSA-N 486.663 4.069 0 40 JIAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1 8994985 TZNXEDKDUSFKBA-UHFFFAOYSA-N 464.488 4.157 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(CCCOc2ccccc2)s1 9095509 ZPNQINIGRCCXIF-UHFFFAOYSA-N 460.943 4.422 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(=O)NC4CCCC4)nc3c2)cc1 9203900 MYDXYWTWZYZVMK-AWEZNQCLSA-N 475.592 4.177 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@@H](C)[C@H](C)S3)cc1 9232058 ZQVIZKMFPVPLBC-HOTGVXAUSA-N 467.616 4.247 0 40 JIAB COc1cccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)c1 9288039 PGRASEVKWRLYDH-QFIPXVFZSA-N 465.456 4.340 0 40 JIAB NC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 9289232 DVVZJRGLIHLGBZ-GDLZYMKVSA-N 488.547 4.135 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9293494 ZGLJNBGAZYNNAC-OAQYLSRUSA-N 460.873 4.373 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1 9307068 GYAFDPBZRGBTJN-UHFFFAOYSA-N 467.938 4.070 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3 9319991 OFXSIXHEKIUSJK-UHFFFAOYSA-N 485.540 4.422 0 40 JIAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C 9375396 ONTALKDFBTUNQL-JTSKRJEESA-N 480.638 4.417 0 40 JIAB CCOC(=O)[C@@H](CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 9382869 BKSIHOZLGUQLIW-GOSISDBHSA-N 468.604 4.434 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9411948 RUGDXFIKYLDPGU-SANMLTNESA-N 493.947 4.185 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1 9440957 PDRHXYMXSYIBSA-LJQANCHMSA-N 467.572 4.175 0 40 JIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9446336 AXGLVCYCEKDRPT-NRFANRHFSA-N 458.485 4.361 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1nccnc1-c1nc2ccccc2s1 9449049 FQDOUDZZIZUDRO-UHFFFAOYSA-N 487.463 4.363 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccc(OCc2ccccc2)cc1 9640158 RQFFIXHPJCQQCR-INIZCTEOSA-N 463.538 4.496 0 40 JIAB CN(C)c1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CC(c1ccccc1)c1ccccc1 9672469 VKGUKYQUIWOXFR-UHFFFAOYSA-N 451.592 4.164 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)NC[C@H]1CCCO1 9729549 WNILYXNDGDTHBT-PKOBYXMFSA-N 454.571 4.103 0 40 JIAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OCCC(C)C)cc1)c1ccc(C)cc12 9925766 JHYCPLAFUMWARM-AREMUKBSSA-N 494.617 4.122 0 40 JIAB Cn1nc(CC(=O)OCc2nnc(-c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)o2)c2ccccc2c1=O 9960055 JAWDSGBYKAPHDK-MRXNPFEDSA-N 492.601 4.482 0 40 JIAB COc1ccc(NC(SCc2ccc3ccccc3c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974306 XIPNCLYPMZWGED-UHFFFAOYSA-N 461.543 4.456 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCCN2CCCCCC2)cc1)c1cccc(Cl)c1 10111287 YEUXIMSOYLYTCC-UHFFFAOYSA-N 478.058 4.302 0 40 JIAB O=C(c1cc(=O)c(OCc2ccc(F)cc2)c[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12069920 PGTFGYSXBHNRMZ-UHFFFAOYSA-N 475.442 4.074 0 40 JIAB Cc1ccc(-n2c(Sc3nc(C)nc4sc(C)c(C)c34)nnc2N2CCOCC2)cc1 12595905 OLANUYXBWBZSAE-UHFFFAOYSA-N 452.609 4.493 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCCOc2ccccc2F)c1 12644394 RWFQYDCPBPUADE-QGZVFWFLSA-N 455.507 4.201 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)c2ccccc2F)cc1 12645813 SUJGVHISFOPNJO-UHFFFAOYSA-N 474.488 4.290 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 12851636 SEZUWZJVQURDQY-UHFFFAOYSA-N 486.977 4.209 0 40 JIAB CCn1c(SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)nnc1-c1cccc(C)c1 12973053 LYYBOHRUKLMNDN-UHFFFAOYSA-N 492.674 4.320 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)cc1 13084100 NETFAONNLAQWCY-UHFFFAOYSA-N 475.549 4.289 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)sc2C)cc1 13112255 FOZWBDOZKJEBMX-UHFFFAOYSA-N 465.984 4.283 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13151176 YWCSZAIDMGDGMX-QHCPKHFHSA-N 492.580 4.381 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506113 XIWYDGBQGXKVNB-HSZRJFAPSA-N 481.643 4.368 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13677294 JLWARHHPUCTCEG-NRFANRHFSA-N 477.369 4.266 0 40 JIAB CN1C(=O)[C@H](NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21 13732831 JRKSHNSHXXMBFL-NRFANRHFSA-N 463.335 4.411 0 40 JIAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1)Nc1ccc(Br)cc1 13896978 UYIJGOPWQORGGB-HXUWFJFHSA-N 464.319 4.445 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C)sc2c1CCCC2 14082951 DHPMMCKHFUMGKV-UHFFFAOYSA-N 486.619 4.339 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(N[C@H](C)c3cccc(S(N)(=O)=O)c3)c2c1C 14247098 DQBHOGLKZGYZKF-MRXNPFEDSA-N 473.668 4.361 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Br)cc2F)c(F)c1F 14271061 SVVHOMYSPZKWSR-UHFFFAOYSA-N 455.202 4.280 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14411466 BCJKVEAKRRWMID-UHFFFAOYSA-N 485.357 4.330 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(C)cc4)cc3)nc2s1 15772372 QBNXUYGACMGRQT-UHFFFAOYSA-N 462.531 4.021 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 15945227 BGKXUZFOSHPBII-OAQYLSRUSA-N 477.542 4.336 0 40 JIAB C[C@@H]1COC[C@@H](C)N1c1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(C(F)(F)F)c2)n1 16609668 XZRGLBCXRJAJDU-HZPDHXFCSA-N 481.482 4.419 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 17042981 BKLALERBEBKVJX-UHFFFAOYSA-N 473.924 4.289 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 18209632 HIBQPYNGDLRURH-YWZLYKJASA-N 475.471 4.107 0 40 JIAB O=S(=O)(c1ccccc1)n1cc(I)c2cc(Br)ccc21 19735938 MAPFSRSISJUBIF-UHFFFAOYSA-N 462.106 4.245 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)NCCc1ccccc1 20025134 BJLOKZMCOKZYBC-QGZVFWFLSA-N 472.994 4.361 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20107971 HBYLSFUXJYLZQI-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1 20192352 FIKZXHXPRSYQIB-NRFANRHFSA-N 468.579 4.469 0 40 JIAB CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Cl)cc1 20416391 MJNBHQRUELQPED-UHFFFAOYSA-N 482.990 4.032 0 40 JIAB O=C(CCCc1cn(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc12)N1CCCCC1 20759954 OJKRGCKCNUXAME-LADGPHEKSA-N 472.633 4.215 0 40 JIAB biogenic COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431391 MZLIVPRXDCCOAJ-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB C[C@@H](C(=O)Nc1ccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)cc1)n1cncn1 24704985 GAFVARFSGVLXQF-KRWDZBQOSA-N 459.481 4.448 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@H]1CCc2ccccc21 24977108 JQQANHMVGAWCJM-NRFANRHFSA-N 462.015 4.072 0 40 JIAB C[C@@H](NCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 24985077 URPVCNAFVIIMRI-VGSWGCGISA-N 491.569 4.458 0 40 JIAB O=C(NC1CC1)c1ccc(CN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)Cc2ccco2)cc1 27575958 WNIUEFQAZLSLNO-UHFFFAOYSA-N 474.586 4.161 0 40 JIAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)[C@@H]1CCCN(C(=O)c2ccoc2)C1 30620992 GLQIFUKLCRPYGJ-MRXNPFEDSA-N 457.324 4.471 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)c(C)c1 30862296 VJEOFNAYSQCWIV-UHFFFAOYSA-N 477.586 4.479 0 40 JIAB CC(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 32074416 TXWODPKTXYUIBI-JOCHJYFZSA-N 475.376 4.377 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 32127287 UAQHCADZBKOFRY-UHFFFAOYSA-N 487.408 4.359 0 40 JIAB Cc1cccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c1C 32640326 UHKUEZVSOKJRBB-OALUTQOASA-N 498.457 4.324 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 32876321 MEONKYNPXSVCDX-UHFFFAOYSA-N 489.899 4.414 0 40 JIAB O=C(COc1ccc(Br)cc1F)Nc1ccc(Cl)cc1C(=O)N1CCCC1 32931715 ZHDDYLZOPLEHBT-UHFFFAOYSA-N 455.711 4.495 0 40 JIAB Cc1cc(NC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)ccc1Br 33296766 ZTFDOWIVZBKZQD-UHFFFAOYSA-N 469.339 4.429 0 40 JIAB Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@H](c1cccs1)Oc1ccccc1-3 35178628 KZKQQNJWMAIBHH-QHCPKHFHSA-N 459.502 4.377 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(OC)cc1)=N2 35372894 YQWXBZUMGJMHPR-UHFFFAOYSA-N 466.607 4.089 0 40 JIAB Cc1nc2c(C(=O)N3CCc4ccccc4C3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 35682965 QDRFELITSXTSQY-LJQANCHMSA-N 492.626 4.026 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Cc2noc3ccccc23)CC1 36394789 DCLDLLPRTZXSBK-OAHLLOKOSA-N 485.466 4.345 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)cc2)c2ccc(C)cc2)cc1 44839420 IFABEEFYCWAQIL-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB COc1ccc(Cl)cc1Nc1nc(N)nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1 54147197 JTWYYLOJSBKTND-UHFFFAOYSA-N 493.921 4.200 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2Cl)c1 57222837 QKIQHQNWQXRYBC-UHFFFAOYSA-N 493.991 4.466 0 40 JIAB COCCCn1c(SCCOc2cccc(C(=O)OC)c2)nc2cc(Cl)ccc2c1=O 58008303 NGKWWBNNJMIXJB-UHFFFAOYSA-N 462.955 4.044 0 40 JIAB CC[C@]1(c2ccc(NC(=O)c3nc(C)n(-c4ccccc4C(C)C)n3)cc2)CCC(=O)NC1=O 60335649 JXFOFOBXAFKARI-AREMUKBSSA-N 459.550 4.036 0 40 JIAB O=C(Nc1nnc(C2CCC2)s1)c1ccc2c(c1)C(=O)N(CCc1c[nH]c3ccccc13)C2=O 61718618 GBASTYZQJVUHRU-UHFFFAOYSA-N 471.542 4.378 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817228 UQRQOMPHWXPZBY-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1cc(F)ccc1Cl 67218111 SZJQBNFGVZFAAV-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB Cc1ccc(F)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318164 ZQKQIPOURRLLEM-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 72341509 YIZPDYOSYDINIV-HXUWFJFHSA-N 457.987 4.092 0 40 JIAB C[C@H](NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)[C@H]1C[C@H]2CC[C@H]1C2 106520644 YRQLSGXDCVWWPF-VNYTWHDVSA-N 491.661 4.293 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N[C@@H](C)c2ccccc2)cc1OC 217490339 WPXPFHOBBZLPDV-KRWDZBQOSA-N 484.574 4.096 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCc2ccccc2)cc1OC 222883706 BZCKKSYZVVHZMY-LJQANCHMSA-N 464.537 4.119 0 40 JIAB Cc1ccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2)cc1 223555623 UAIUZZSFRXWUHL-FQEVSTJZSA-N 464.572 4.167 0 40 JIAB Cc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)o2)c(Br)c1 223595229 VFZDYGXLOQYLKP-WOJBJXKFSA-N 458.381 4.377 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 223910115 SIAMKKVGHXVGMI-UHFFFAOYSA-N 490.984 4.432 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1C 224077535 WJTZGXKLGALSEC-UHFFFAOYSA-N 471.623 4.114 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1 224082872 VKRRWTRLTHVAGD-UHFFFAOYSA-N 499.608 4.064 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3cc(C)ccc32)cc1 224093743 SXUVTJNBRYMIDW-SANMLTNESA-N 494.613 4.072 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1CCc1ccccc1 224315227 YWFQBJSKECSAKZ-UHFFFAOYSA-N 478.614 4.065 0 40 JIAB CN(c1ccc(Cl)c(C(=O)NCc2cccnc2)c1)S(=O)(=O)c1ccc(Cl)cc1 224346624 PTHKRMSURALNTJ-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224803873 WHGZCGJDOLIXJX-DNQXCXABSA-N 466.607 4.341 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)c1 224828557 KPFQOZUAIFONJJ-DNQXCXABSA-N 457.559 4.462 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 224919320 PSAPUXFQRGPMAZ-HNNXBMFYSA-N 460.577 4.081 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225724444 FJAFRDOQOLOFQG-KRWDZBQOSA-N 461.400 4.190 0 40 JIAB COC(=O)c1cc(Br)c2[nH]c(-c3ccc(I)cc3)nc2c1 226344575 KFVALMOXMZXNJM-UHFFFAOYSA-N 457.065 4.384 0 40 JIAB O=C(Cn1cccn1)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257204737 AWCOHPFISKWBOJ-VETGFMSWSA-N 459.590 4.019 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(OC(F)F)cc2)c1 257260230 LBWUASLKKDYHCW-MCEYFSPLSA-N 487.547 4.500 0 40 JIAB CN(Cc1ccc(F)cc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257274615 NLWRTKSWPKUZTH-YJMBLLCNSA-N 464.965 4.385 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 260892814 DSMZPLKKHMZBAS-URXFXBBRSA-N 458.624 4.308 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 408547855 NXVVHFFBDXZJKU-UHFFFAOYSA-N 495.601 4.041 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)CCc1ccccc1)S(=O)(=O)c1ccccc1 408630617 VUUXPMZACDFJKV-OAQYLSRUSA-N 466.603 4.336 0 40 JIAB CCc1nc(S/C(=C\c2cc(Br)cc(Br)c2OC)C(=O)O)n[nH]1 408632578 RMYOMFYDNKMEGX-YHYXMXQVSA-N 463.151 4.119 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1Cl 408644272 SGSLOSCDMLYSCR-ORYQWCPZSA-N 480.948 4.287 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c(C)c2)CC1=O 408647725 XHYXZRKLLSPVTE-ZECSIRQKSA-N 488.584 4.442 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408653240 DQXSJQMJXFJLLG-HZPDHXFCSA-N 473.312 4.245 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)ccc1Br 408656747 IYEWCFGTLJQRBV-OALUTQOASA-N 497.345 4.009 0 40 JIAB C[C@H](C(=O)Nc1nccs1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408665555 TZNAZLINNPBVIC-XCOHOUJHSA-N 498.391 4.063 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408668595 VDVDBZFEJBRFPP-KPOBHBOGSA-N 468.937 4.370 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1C 408672376 YZSFOPUPOCXBCT-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(C)cc2)cc1 409059269 MAZGVAHIDRXETC-QEBPDZNZSA-O 483.375 4.327 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409166704 FQFGSLPBIUULQP-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1 409336178 MCFBUIAROVHGDL-QHCPKHFHSA-N 492.528 4.071 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCn1cc(C)cn1 585272773 WNULBQMHCPQNFY-HHHXNRCGSA-N 483.584 4.214 0 40 JIAB C[C@H](NC(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1cccc(O)c1 588005720 AORAKEHZDLPVCF-AWEZNQCLSA-N 481.505 4.077 0 40 JIAB O=C(O)c1nc(C(F)(F)F)n2c1CN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 1535326123 ZJQQTJLUXXQZEG-UHFFFAOYSA-N 457.408 4.365 0 40 JIAB CC(C)c1nc2ccccc2n1CC(=O)N1CCC[C@H]2NC(=O)COc3ccccc3CC=CC[C@H]21 1615122633 FMWDGJLTFQTSMB-ISKFKSNPSA-N 486.616 4.217 0 40 JIAB CC(C)CO[C@@H]1CN(Cc2ccc(Cl)cc2)C(=O)[C@]2(CCCN(CC(=O)N3CCCCC3)C2)C1 2037873325 AGXAXGLUISZEQB-RPLLCQBOSA-N 490.088 4.208 0 40 JIAB COc1ccc(CN2CC3(CCC2=O)CCN(C(=O)c2cn4cc(Cl)ccc4n2)CC3)cc1 2055795951 ZFNBKBMDUOHDCU-UHFFFAOYSA-N 466.969 4.041 0 40 JIAB CC(=O)Oc1c(Br)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1Br 711827 MQVHIVAVBVKDSA-DHDCSXOGSA-N 465.097 4.481 0 40 JIAB O=C(CN(C(=O)CSc1nnc(COc2ccccc2)o1)C1CCCCC1)NC1CCCCC1 919931 KYPWHWYEJSLTSQ-UHFFFAOYSA-N 486.638 4.351 0 40 JIAB COc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927571 AZYRJQWLHAGEAW-UHFFFAOYSA-N 472.593 4.273 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OCC)c1OCC 949265 BIZCTKNLUYCTSU-UHFFFAOYSA-N 489.550 4.232 0 40 JIAB Cc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1333574 UNLGOIBLTYQXLG-RUZDIDTESA-N 457.509 4.250 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3C)C2=O)cc1 2118600 YIHWSCHIYXFRMW-LBNVMWSVSA-N 465.553 4.370 0 40 JIAB biogenic CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Cl 2621158 AYDWGNDVKDOEAC-UHFFFAOYSA-N 493.368 4.477 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1 2658623 CVXFLEHNXCUDGR-UHFFFAOYSA-N 478.526 4.041 0 40 JIAB aggregator COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(=O)O)c2)cc1OC 3218382 BMLKEBPISYXCMC-RUZDIDTESA-N 463.486 4.098 0 40 JIAB CCn1c(SCc2nc3sc(C(=O)O)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 3342481 XPOWGTJXLSHOIF-UHFFFAOYSA-N 461.956 4.215 0 40 JIAB CCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 3506435 NZZLYHGEDUKBGV-UHFFFAOYSA-N 455.634 4.457 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)N1CCc2ccccc21 3544732 NPFUKBWREHIYJB-QGZVFWFLSA-N 498.988 4.300 0 40 JIAB CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977765 CBGUOGMQLZIXBE-ZOQAIDMISA-N 466.977 4.103 0 40 JIAB in-vitro CCCCNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6149768 BOMQTWNQDJZVEO-UHFFFAOYSA-N 453.608 4.265 0 40 JIAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC(C)C 8612099 HCQYZAMPTQLLDB-HHHXNRCGSA-N 460.530 4.064 0 40 JIAB Cc1sc2nc(COC(=O)[C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)[nH]c(=O)c2c1C 8692324 ZQZPJDLBOQFIKL-QGZVFWFLSA-N 482.389 4.406 0 40 JIAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 9317713 BHSJRFVFIQKXCW-VQIMIIECSA-N 465.579 4.229 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)C1 9367962 DGBCQTXJVLGDDG-HZPDHXFCSA-N 499.614 4.458 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cnn(-c3ccccc3)c2)cc1 9512812 POJXHCYNILPSCD-UHFFFAOYSA-N 477.542 4.063 0 40 JIAB Cc1oc2cc(OCC(=O)NC[C@H]3CCCO3)ccc2c(=O)c1Oc1ccccc1Br 9547914 YQBGQUGZMZIXFG-MRXNPFEDSA-N 488.334 4.330 0 40 JIAB CSCC[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)c1nnc2ccccn12 9684577 MYNVKSSAGBOORV-MJGOQNOKSA-N 494.448 4.401 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc2c(cc1Br)OCO2 9815737 QBXGOCQAEVDJSR-UHFFFAOYSA-N 465.303 4.173 0 40 JIAB COc1ccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 9953432 MQXBRXYNVXXIOV-QFIPXVFZSA-N 477.648 4.121 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1 10272427 ZGAORYRLGVFLMZ-VWLOTQADSA-N 461.518 4.052 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 10333417 XPOIOMJWJDLFNP-CQSZACIVSA-N 491.462 4.206 0 40 JIAB O=C(Nc1ccc(I)cc1)C1(S(=O)(=O)c2ccccc2)CCCC1 11328348 XGDSEAJXRPWNAE-UHFFFAOYSA-N 455.317 4.016 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)Nc1nccs1 12140587 WNXQCLCDZMJGTM-UHFFFAOYSA-N 470.523 4.087 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1 12478694 GKISRNAUWWATMY-QHCPKHFHSA-N 488.617 4.399 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 12568990 POFVQUVTBFTYOQ-DHLKQENFSA-N 477.517 4.306 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)o1 12862468 MPZMXFCILWRGSR-IBGZPJMESA-N 463.519 4.115 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)N(C)[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12893927 BHXQRXZETZGRKO-AWEZNQCLSA-N 456.427 4.473 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1 12918961 AAYKRWSQWKTMNX-LJQANCHMSA-N 478.618 4.059 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4C)c3)nc2s1 13368268 OAEMUPSQWXPZRL-UHFFFAOYSA-N 478.574 4.399 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495713 VLENSNOGSFDACG-HSZRJFAPSA-N 498.543 4.038 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506424 UFSMRLVSAYUTPE-HSZRJFAPSA-N 465.575 4.294 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1 13507770 FMFNEOLETDWZGV-SANMLTNESA-N 489.572 4.241 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508195 RXORRFVIILIQNF-AREMUKBSSA-N 488.588 4.245 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2cccc(Br)c2)cc1 13631993 ZGGZAODYVMCBNY-KRWDZBQOSA-N 465.413 4.211 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712147 HCDJMCNPYQLGHH-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712735 KBCWTVLCSHEAKU-OAQYLSRUSA-N 478.014 4.149 0 40 JIAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 14275950 GIWWCSKMEVNMOE-XBXARRHUSA-N 496.397 4.427 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 14276609 VAZKEUQNMPFKTF-UHFFFAOYSA-N 488.613 4.175 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1 15772083 PGUJXUQRXXSGJO-UHFFFAOYSA-N 454.552 4.294 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1 17916136 PCAQNBMYVIOYKW-ZDUSSCGKSA-N 459.370 4.411 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)COC(=O)c1c(-c2c(F)cccc2Cl)noc1C 18226841 CMOLVULEQSKJEH-UHFFFAOYSA-N 474.872 4.377 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1C 20006896 JYRKTSFQFBQJCL-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1 20009600 ZJVLMOUVJKFHLG-IBGZPJMESA-N 462.930 4.016 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1)c1cccc(Br)c1 20024137 MFJWBQFWPRNLNJ-HNNXBMFYSA-N 467.429 4.336 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2C)sc(C)c1-c1ccccc1 20294005 DQGLJTKVEDYPED-UHFFFAOYSA-N 479.587 4.431 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 20643751 DPFNEVTYFRTHHA-UHFFFAOYSA-N 459.527 4.213 0 40 JIAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 21709585 YSRZBELPLRZJSN-NFBKMPQASA-N 467.566 4.138 0 40 JIAB COc1ccc(OC)c(CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)c1 22912578 RONOIJCTNOOPFD-UHFFFAOYSA-N 494.592 4.126 0 40 JIAB COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccccc3SC)nc12 22997858 TVEMUKQGAVYDNZ-UHFFFAOYSA-N 487.647 4.405 0 40 JIAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610544 RLLLTCYJKOGWAI-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB CCc1ccc2nc(NC(=O)CCCCCNC3=NS(=O)(=O)c4ccccc43)sc2c1 24761017 VRALCZAVIXRWMJ-UHFFFAOYSA-N 456.593 4.096 0 40 JIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)c1 28228580 GBCYMCFVJBVENS-NFBKMPQASA-N 451.588 4.440 0 40 JIAB O=C1CSc2sc3c(=O)n(C[C@H](c4ccc(Cl)cc4)N4CCCCC4)cnc3c2N1 32624530 LPSNMJLOERPWGT-OAHLLOKOSA-N 461.012 4.383 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC=C(C)C)n2[C@H](C)COC)c1 32636360 YERGHKRNKONMBG-QGZVFWFLSA-N 452.646 4.241 0 40 JIAB C[C@@H](C(=O)Nc1nc2c(s1)CCCCC2)S(=O)(=O)Cc1cccc(Br)c1 32744075 GZESDTLVAMQVSG-LBPRGKRZSA-N 457.415 4.117 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)c1OC 33000418 UBONLNQHRMBWTO-NLFFAJNJSA-N 458.514 4.273 0 40 JIAB Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3c(F)cccc3Cl)nnc12 33256820 HNHWDCUHGIEEDI-UHFFFAOYSA-N 485.972 4.338 0 40 JIAB Cc1nn(C)cc1CN1CCN(C(=O)c2cc(C3CC3)nc3c2c(C2CC2)nn3-c2ccccc2)CC1 36611670 YELLEBDVOCBSFW-UHFFFAOYSA-N 495.631 4.175 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COc3cccc(C)c3C)n([C@@H]3CCS(=O)(=O)C3)n2)cc1C 41156041 VEFMFJAFHWAGRF-OAQYLSRUSA-N 467.591 4.161 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 57128962 UZAGMHTVNWVYRT-MBSHLRGSSA-N 490.025 4.183 0 40 JIAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cc(Cl)cc(Cl)c3)C3=C2C(=O)OC3)cc1 71326903 JRQLFCKSUDGEGP-IBGZPJMESA-N 478.357 4.231 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccco2)C1 72314478 RTMPSJAWIGDIMQ-HXUWFJFHSA-N 493.994 4.235 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 89690593 KMHSSFWGPMXZKY-UHFFFAOYSA-N 492.626 4.368 0 40 JIAB COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96115012 IIVVGLKDNKYNLO-KRWDZBQOSA-N 458.422 4.099 0 40 JIAB biogenic COc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1 101297426 TXLOSIHBMBAQPZ-FCZYIYOXSA-N 473.957 4.428 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102082524 YHELEMSCMGDNEA-IJEZIDCYSA-N 484.552 4.309 0 40 JIAB CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)c1 103423300 RGAIWGNHMDSCFT-YWYGCRHHSA-N 455.580 4.000 0 40 JIAB Cc1cccc(NC(=O)Cn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 165888154 HRRHUANJCKKJTR-OYKKKHCWSA-N 464.550 4.359 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 222611723 RTFWRRSYZUKTMN-OFNKIYASSA-N 454.611 4.401 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1 224321848 JTHZETGOHMJALG-OAQYLSRUSA-N 462.612 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)cc1N1C(=O)CCC1=O 224335864 AWOSWTDUMMKBAV-SANMLTNESA-N 478.570 4.033 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224494343 CLXHAIXMHVVFIJ-AREMUKBSSA-N 494.613 4.099 0 40 JIAB Cc1cccc(C)c1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224653052 XUCKIIBDOGTPSM-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB COc1ccc(CCNC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc1OC 224875102 WAYSGWLJPJODCB-UHFFFAOYSA-N 459.340 4.413 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)ccc1OC 225285980 UPWWVVAUSMDXIY-RTWAWAEBSA-N 468.604 4.222 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 225470479 RMBNXCQUICNIJX-INIZCTEOSA-N 481.014 4.269 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 226056982 OMBMBKXBHGJGGR-UHFFFAOYSA-N 473.820 4.487 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(C(C)C)cc3)CC2)cc1 257249180 JHDQFYADWCVLJH-RZFJZAQRSA-N 482.621 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)cc1 260788299 YNAUMSJACLMQJN-FQEVSTJZSA-N 482.606 4.132 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408622361 NHWQTPCEKYHLKO-UHFFFAOYSA-N 468.575 4.314 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1OC 408680157 OPJCYGJVOFTSRP-IBGZPJMESA-N 462.546 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(I)cc1 408704274 ZPHRHGODSRDOID-UHFFFAOYSA-N 498.386 4.417 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1OC 408923024 DRGCFPNXJOSFHW-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccccc3N3CCOCC3)c2)o1 409210393 JHMAJGKWCMCPRJ-UHFFFAOYSA-N 468.893 4.045 0 40 JIAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409250068 MGTAORWZPNAOIB-DEDYPNTBSA-N 457.504 4.045 0 40 JIAB O=C(O[C@H]1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409303506 HFDOFTYOGRRJFQ-WOJBJXKFSA-N 484.291 4.318 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)cc1C 409380476 FGMQQPXZFFTUGN-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 409392170 PSYSBSGZTWVZOC-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB O=C(COc1ccc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1)Nc1cccc(C(F)(F)F)c1 520507812 MUSQOXQSLQTHIL-UHFFFAOYSA-N 482.422 4.155 0 40 JIAB CC(C)c1nccn1CCOc1ccc(CN2C[C@H](O)[C@@H](Oc3cccc(Cl)c3)C2)cc1 585268774 IBSQTCDUJMKOMY-ZEQRLZLVSA-N 455.986 4.363 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1OC 1615548427 WZXJDUNFVOCFSE-UHFFFAOYSA-N 469.184 4.294 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)c1 877334 DOMREIFHCNUFAY-UHFFFAOYSA-N 480.546 4.116 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c(OC)c1 960030 IQUFOLAVJGRBRF-UHFFFAOYSA-N 491.931 4.387 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)NCc2ccccc2)cc1 1335965 ORMKWJXAYOYLJW-UHFFFAOYSA-N 485.540 4.220 0 40 JIAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(F)cc1 1440513 KZEIXHHGTMSCQG-JOCHJYFZSA-N 465.525 4.492 0 40 JIAB O=C(O)Cc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 2240928 FGXCNCFIRSIOBL-NYRSABAFSA-N 471.941 4.038 0 40 JIAB COc1ccc(CCN2CN(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2440016 AZXJEIKSMVILPX-UHFFFAOYSA-N 460.559 4.162 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccccc1F)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 2624913 OHPXZJHIGRLLMA-UHFFFAOYSA-N 482.320 4.168 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2C)C3=O)cc1 2716590 JTQDSOHMMKEIOX-UHFFFAOYSA-N 472.541 4.388 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)N(C)c1ccccc1 3351914 RKITWEBCCLCPFF-QGZVFWFLSA-N 486.619 4.055 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)N4CCc5ccccc5C4)cc3C2=O)c1 3351966 IXXGJJKGSAPUGN-IBGZPJMESA-N 482.536 4.234 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 3384391 HYSXAYSWFGCWAC-HXUWFJFHSA-N 461.898 4.419 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 3420950 CUEWYSNLJMELMH-UHFFFAOYSA-N 455.502 4.198 0 40 JIAB CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)N[C@H](C(=O)OC)c3ccccc3)nc21 3656466 DOGWUOJNJRAYEG-PMACEKPBSA-N 477.590 4.291 0 40 JIAB Cc1c([C@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 4148000 FHHKPHFTSASPEK-DEOSSOPVSA-N 482.492 4.205 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccco1 4166848 YHPTWODUKVXOFN-HXOBKFHXSA-N 463.534 4.001 0 40 JIAB CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1CCc1ccc(OC)c(OC)c1 6511096 BHFPPOBCSXQIIW-UHFFFAOYSA-N 468.623 4.089 0 40 JIAB CN(C[C@H](COc1ccccc1)OC(=O)c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21 6878753 WKNRGDRIHRKEBD-GOSISDBHSA-N 484.961 4.025 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)CCc3nc(-c4cccs4)no3)c2)cc1 8745424 QGHPVZUGYGCXCY-UHFFFAOYSA-N 498.586 4.487 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)cc1 8893033 JYWMXNRIYFGSRM-UHFFFAOYSA-N 487.585 4.398 0 40 JIAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1CCC(C(=O)NCc2ccco2)CC1 9044125 QMPNFDQMWJQUQE-IMQCZEGASA-N 495.620 4.180 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9201156 SLFIRHPYPURGHM-GOSISDBHSA-N 476.558 4.173 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 9376082 IQSOKWGNOWNQOU-SDNWHVSQSA-N 482.540 4.139 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@](=O)C3)cc(OCC)c1OCC 9414022 PYBZGABQCDQPJE-UMSFTDKQSA-N 487.553 4.222 0 40 JIAB COc1cccc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)oc12 9663808 ZUYJZBBAKZGMDN-UHFFFAOYSA-N 457.533 4.068 0 40 JIAB O=S(=O)(c1ccc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1)N1CCOCC1 9670863 YLUAVBZKZULPHM-UHFFFAOYSA-N 468.025 4.172 0 40 JIAB O=C(NCCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 9764643 MQPAIYQERBUZBY-IBGZPJMESA-N 473.367 4.094 0 40 JIAB COc1ccc(CN2C(=S)N(CCc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 9805489 ZRIIJZLUFMLAMI-DEOSSOPVSA-N 473.598 4.264 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1 9830328 WLWGPVIHQAIHGS-UHFFFAOYSA-N 464.522 4.108 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21)Nc1ccc(Cl)cc1 9856824 BPBZGMGVLODCOC-UHFFFAOYSA-N 488.899 4.405 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccc1OCc1ccccc1 9866220 ACZDRDLOKYCWRJ-UHFFFAOYSA-N 488.540 4.494 0 40 JIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc2ccccc2o1 9873339 CKYCWIOMICTPOU-MRXNPFEDSA-N 478.526 4.496 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)n1 9875290 WMYWZPWKQZLXNC-LJQANCHMSA-N 498.630 4.418 0 40 JIAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)Nc2cccc(Cl)c2)C(=O)N(C)C1=O 9973793 CVRDRVOKXREJIW-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccccc2C(F)(F)F)c1 10060085 LEKPXQALNUFSLH-IBGZPJMESA-N 459.428 4.242 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@H](c1ccc(OC)c(OC)c1)C3 12408082 VEJRQYXOWXLGJO-GOSISDBHSA-N 473.529 4.481 0 40 JIAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1 12437655 AYMYQEKFXIMSLK-RWEWTDSWSA-N 467.934 4.441 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)cc1 12477507 ZYSWOXPKAIOLRE-RUZDIDTESA-N 498.587 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(Br)cc1F 12811034 SQBTURGDLSLUSW-UHFFFAOYSA-N 485.375 4.414 0 40 JIAB Cc1ccc(/C=C/C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(Br)c1 12921324 KFVCFWYNCDXERS-CMDGGOBGSA-N 476.802 4.207 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 13069509 SHDWYDYXXMHZFH-RUZDIDTESA-N 493.629 4.087 0 40 JIAB COc1cc(C(=O)N[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)cc(OC)c1OC 13098827 LQSQWFAKNGFMHL-GOSISDBHSA-N 454.445 4.124 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494517 KRMZQXAQIGWOOP-QFIPXVFZSA-N 464.570 4.415 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CC[C@@H](C)C3 13499792 XAFKDCZYQSONAI-GFCCVEGCSA-N 481.603 4.486 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccccc1C 13502465 VHMLLZWWJDCODH-RUZDIDTESA-N 459.550 4.019 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 13507639 PMMYPOBINBKCSL-RUZDIDTESA-N 477.561 4.388 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508056 RYCGXLDIABZKJX-DEOSSOPVSA-N 494.979 4.281 0 40 JIAB COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)cc1 13592136 CLYQZQVULKBZGU-HOSQHVHZSA-N 459.999 4.174 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13633311 UVLIVGBQVPCAOR-UHFFFAOYSA-N 468.575 4.314 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)COCc2nc3ccccc3s2)cc1 14242387 ZFTDOUZGBOFMHQ-UHFFFAOYSA-N 473.620 4.405 0 40 JIAB Cc1ccc(C)c(OC[C@@H](O)Cn2c(CC(=O)NCc3ccccc3)nc3ccccc32)c1C 14290420 KTUGODGCFSVBBS-QHCPKHFHSA-N 457.574 4.260 0 40 JIAB C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(C(F)(F)F)c1 15128075 XZVGYZDYCNNTED-OAHLLOKOSA-N 494.491 4.097 0 40 JIAB S=C(N=P(N1CCOCC1)(N1CCOCC1)C12CC3CC(CC(C3)C1)C2)N1CCCC1 15906522 IZCJZRUSFVBWHP-UHFFFAOYSA-N 466.632 4.032 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1)c1ccc(Cl)cc1 16262258 RHLIMTLJXDPSFN-IBGZPJMESA-N 493.848 4.019 0 40 JIAB Cn1ccnc1[C@H](NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Cl)cc1 16262963 BVNFWYIELGBZIQ-WIYYLYMNSA-N 451.958 4.223 0 40 JIAB CCOc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O 16688324 HIQBNPHQWKSKED-KWJFTMPMSA-N 465.432 4.406 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(OC)cc3)nc2O)cc1 17271408 KCQYMISRMWUGJO-UHFFFAOYSA-N 487.603 4.097 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 18019224 UACDSEYVXKREBA-DEOSSOPVSA-N 469.582 4.439 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 19932503 GPMJFRWYDAXOIJ-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20044983 NNPKFYGCKBRRQV-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3cccc(F)c3)cc2)c1 20860257 BRUFXARVSNISKD-UHFFFAOYSA-N 456.495 4.039 0 40 JIAB COc1ccccc1-n1nnnc1SCC(=O)NCCC(c1ccccc1)c1ccccc1 20972012 YGFMYWXTMAVFPZ-UHFFFAOYSA-N 459.575 4.101 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 21100252 QUDDHLAADVIMKJ-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 21345233 OWIQWQCHZMIWID-UHFFFAOYSA-N 474.542 4.270 0 40 JIAB CCCn1c(SCC(=O)Nc2nc(C)cs2)nc2ccc(Br)cc2c1=O 24195482 YYOSWUWTRGWGRU-UHFFFAOYSA-N 453.387 4.065 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCSc2ccc(Cl)cc21 24248013 OVYBUEPLVHUWND-ZWKOTPCHSA-N 471.069 4.093 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1 25608447 UFIKYOJLBGSNEY-CQSZACIVSA-N 456.942 4.278 0 40 JIAB Cc1nc2c(cc1C(=O)Nc1sc(-c3ccccc3)c(C)c1C(=O)N1CCOCC1)c(C)nn2C 29778796 AFRSCLDGYJAAIR-UHFFFAOYSA-N 489.601 4.347 0 40 JIAB CCOc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 33453091 VMRIGCAZWAZGDH-UHFFFAOYSA-N 490.512 4.012 0 40 JIAB Cn1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c2cc(Br)ccc21 36395199 QQXWOWUXXNXVKA-UHFFFAOYSA-N 460.759 4.192 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 43710829 ORDANPUSHYHLKO-NDBXHCKUSA-N 468.484 4.233 0 40 JIAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)Nc3ccc(Br)cc3)nc12 49009114 QYSGSARSMKKHHV-UHFFFAOYSA-N 484.379 4.006 0 40 JIAB O=C(CN1CCN(c2ccc(O)cc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 57293301 AHJSDLDLWHKXHJ-HSZRJFAPSA-N 464.953 4.139 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nc3ccsc3c2=O)c1 57478629 WLPZWXUKSOSGTD-HOTGVXAUSA-N 457.621 4.112 0 40 JIAB COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 64198107 CYFYLSKKHIEEQC-ICPLQIHGSA-N 472.383 4.268 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1F 67291085 ZRAACIYXFMLQRE-UHFFFAOYSA-N 481.480 4.183 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@@H]1c1ccccc1 95474076 RQBJLHJFLJLWAV-HCYMMPSNSA-N 465.597 4.455 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(OC)cc3OC)C2)c(OC)c1 97104869 RLPGXIMTRFDEPY-HSZRJFAPSA-N 482.558 4.261 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924154 CZWCJGAMABAMRM-FIOUERCXSA-N 478.626 4.187 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3cccnc3)C(=O)Nc3ccccc3Cl)CC2)cc1 215734009 GXCXISOEOUXDFA-HAVVHWLPSA-N 488.975 4.309 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222567490 UNZOHSNUNOOOPM-AREMUKBSSA-N 495.554 4.325 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2F)cc1OC 222711624 MWVLIKINJAFFRJ-QNGOZBTKSA-N 484.549 4.256 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1 223277704 PCSZFUHLARHTDV-WUFINQPMSA-N 486.612 4.173 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1Cl 223288027 OXUMMZJHRHOFJO-INIZCTEOSA-N 483.030 4.432 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)s1 223461560 ICVZWQMYDCBFKN-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223576841 LZBUCPJQBWDDPZ-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223745224 KZSYPBCPWJFXTK-PKTZIBPZSA-N 479.558 4.054 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 223746719 QCPDINGKOYSCCN-UHFFFAOYSA-N 452.576 4.273 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)c(C)c1 223762576 GBGYEGFZOUNLTR-MHZLTWQESA-N 474.601 4.467 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)cc1 223961291 DVAFQBXIQLKAHK-UHFFFAOYSA-N 458.967 4.396 0 40 JIAB Oc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025236 FVIULSQSNVRETL-ZEQRLZLVSA-N 456.527 4.484 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224599934 GEZCFOGRXLPTAY-XMMPIXPASA-N 480.605 4.265 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224674118 BLFGAXQWWZEXAC-FQEVSTJZSA-N 450.579 4.257 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1 224734195 ITJSVUYIJJEMRE-QGZVFWFLSA-N 489.410 4.313 0 40 JIAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224817596 FDPCUAVJCJYRBS-IBGZPJMESA-N 474.623 4.370 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1c(Cl)cccc1Cl)S(C)(=O)=O 224928121 NSLJFCDGYVRFPG-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 225159586 HPNZMZLMLDWAFS-QGZVFWFLSA-N 462.974 4.070 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1C 225646236 IMNCCCDVYLXCPP-IZZNHLLZSA-N 491.661 4.456 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@H](C=C2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2[C@@H]1C(=O)c1ccccc1 252346757 ABRSXJXOKZLPEM-POHJQOBCSA-N 492.531 4.193 0 40 JIAB COc1cc(-c2nc3sc(=Cc4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc(OC)c1OC 254405127 QZKMCNVSJGJMDC-UHFFFAOYSA-N 487.537 4.184 0 40 JIAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)C2(c3c(F)cccc3Cl)CCCC2)C1 257265284 LYADXFIPOHJYRQ-RUZDIDTESA-N 457.977 4.335 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccccc3F)CCOCC2)C[C@]12CCCCC(=O)N2 257327246 XAQCMVIZIKBBIO-MUAVYFROSA-N 494.607 4.229 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(Cl)cc2)C1 260728462 BMODFFVUGHFGNP-HOCLYGCPSA-N 471.406 4.280 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1C 408562405 ZPDJBLQQYWKCIM-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 408608265 LADJNTUBDGFVTK-HXUWFJFHSA-N 454.567 4.154 0 40 JIAB COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccccc1 408760855 GNBJFWCYKWGZBZ-DHDCSXOGSA-N 466.300 4.017 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409063013 FLSSSCXJUVWLFO-UHFFFAOYSA-N 486.977 4.265 0 40 JIAB CC(C)CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409311107 YFJDVOJEIHWAKC-UHFFFAOYSA-N 457.423 4.389 0 40 JIAB Cc1cc(C)nc(N2CCC3(CC[C@H](CNC(=O)c4cccc(C(F)(F)F)c4)OC3)CC2)n1 585101292 VXVNIQYGACSDIR-HXUWFJFHSA-N 462.516 4.308 0 40 JIAB O=C(c1cnc[nH]1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643569960 WKOBBIRLPKSMHK-UHFFFAOYSA-N 468.399 4.132 0 40 JIAB O=C(CN1CCC[C@](O)(COc2ccc(F)cc2)C1)N1c2ccccc2S[C@H]2C=CC=C[C@H]21 2037915962 DWZNHJDVCBSARL-VIICAESSSA-N 466.578 4.034 0 40 JIAB COc1cc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2cc1OC 918661 DUBDBHSNWDLPDL-UHFFFAOYSA-N 498.601 4.272 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 926743 BTBHTDHFWSBSMP-UHFFFAOYSA-N 456.594 4.491 0 40 JIAB Cc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 1096321 IIZVVSQWFNWGDP-UHFFFAOYSA-N 479.440 4.397 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1OC 1362959 BVJVOOUZNREMTD-MRXNPFEDSA-N 477.970 4.284 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 1374764 LENVKFUZNZLGIO-HSZRJFAPSA-N 462.554 4.060 0 40 JIAB CCOC(CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4)OCC 2210979 SYVNUTGRPGDYLZ-UHFFFAOYSA-N 456.593 4.075 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2ccccc2)cc1 2626895 HQJUUXWWWXPYGM-UHFFFAOYSA-N 471.542 4.020 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(F)cc3c2=O)cc1 2690648 ZAFBRKITFMAPPU-UHFFFAOYSA-N 486.499 4.344 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2CC(=O)Nc1cccc(C)c1 2693240 LHCLHCNXELHDAY-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1C(=O)O 3331422 JRMLTLCZLBLSKG-UHFFFAOYSA-N 480.571 4.111 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(=O)sc3c2)cc1C 3653965 AXWNPRHWGLPLNR-UHFFFAOYSA-N 454.529 4.210 0 40 JIAB COc1cccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)[C@H]2CCS(=O)(=O)C2)c1 8612145 YSZYHXPTPPWTTE-KRWDZBQOSA-N 492.391 4.342 0 40 JIAB Cc1ccc2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cc(=O)n2c1 9126404 RKASAEFGYGCZON-UHFFFAOYSA-N 453.955 4.454 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccc(OC)c(OC)c1 9216046 FVVFPNPSBDSMDV-LJQANCHMSA-N 450.472 4.025 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 9283405 IJBTXMCELZWMFA-ZHACJKMWSA-N 499.354 4.088 0 40 JIAB C[C@@H](c1ccccc1)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9314401 OXGIMRSAMANPOO-SFHVURJKSA-N 466.559 4.482 0 40 JIAB CC[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1Cc1ccccc1)N(C)C 9375567 BSSWYPNOMPQLJZ-QGZVFWFLSA-N 489.548 4.391 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3oc4ccccc4c3C)C2=O)cc1 9375878 WDHMLASAWICXJH-UHFFFAOYSA-N 484.508 4.437 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1 9396664 FWMIQOAIVSERPW-UHFFFAOYSA-N 459.571 4.154 0 40 JIAB CCN(CC)c1ccc([C@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 9427683 GDMXHLPZGJWNNT-GHIUXRNCSA-N 475.626 4.256 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccc(F)cc2)cc1 9428433 BYFUOAKFUQZYFG-HSZRJFAPSA-N 477.561 4.361 0 40 JIAB CCOc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)NCCCCCC(=O)O)cc1OCC 9428580 AITNRJYBKHXDBB-OQKWZONESA-N 498.576 4.025 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccccc3Cl)c2)cc1 9444324 XVIGCTUUQIZARK-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1c(F)cccc1F 9456699 GGSPPISBHVEGJF-UHFFFAOYSA-N 476.501 4.465 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)C)CC2)c1 9469697 ANCBFIKXMNAZKD-UHFFFAOYSA-N 497.539 4.013 0 40 JIAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c(C)c1 9519794 LLQVGNYESCRWBJ-UHFFFAOYSA-N 481.618 4.073 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1ccco1 9578251 KRVWMUFXLMOGPH-INIZCTEOSA-N 462.531 4.112 0 40 JIAB O=C(NCCc1nnc2ccc(SCc3c(F)cccc3Cl)nn12)c1ccc(F)cc1 9578737 BVHMGRNVZARPQS-UHFFFAOYSA-N 459.909 4.321 0 40 JIAB CCCc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)s1 9591177 WOBGVIVANYAKSR-UHFFFAOYSA-N 496.964 4.202 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1OCC 9633791 LIMWRQHTBGDCJS-FYWRMAATSA-N 491.588 4.202 0 40 JIAB CSCC[C@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2[nH]1 9644957 WPEAPMYKCBHQMF-FCHUYYIVSA-N 486.663 4.025 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 9856975 ACJFKXFPZQHYEU-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB Cc1ccc(S(=O)(=O)n2nc(NCc3ccc(F)cc3)nc2NCc2ccc(F)cc2)cc1 9948530 NVKYBIKIELJEHL-UHFFFAOYSA-N 469.517 4.326 0 40 JIAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2cc(S(=O)(=O)N(C)C)ccc21 10016647 RCIXOEWUEBQXCV-AWEZNQCLSA-N 496.058 4.254 0 40 JIAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187240 GBWOOYGIPXJIQD-INIZCTEOSA-N 493.010 4.122 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2ccccc2c1=O 10786000 ZAFJKJOLPRULAK-UHFFFAOYSA-N 461.971 4.216 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cccc(C(=O)OC)c1C 11119485 JJGCJHLYJVCFHI-UHFFFAOYSA-N 464.543 4.158 0 40 JIAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)Nc1ccon1 11405335 XUYMTGWYIONHJW-ZHACJKMWSA-N 454.442 4.469 0 40 JIAB Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 12643794 BIIAGMXBAXEWDE-HXUWFJFHSA-N 455.352 4.420 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1 12699746 FHKTWXOLFGDWGB-FQEVSTJZSA-N 451.592 4.138 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 12713622 JOKATNSKYAFMFH-DEOSSOPVSA-N 477.515 4.399 0 40 JIAB COc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3c(=O)n2[C@H](C)c2ccccc2)cc1 12766309 KQLYWPURXUDBJZ-QGZVFWFLSA-N 488.569 4.455 0 40 JIAB CC(C)n1ncc2cc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cnc21 12801679 VPMNRXAUAHRAMM-UHFFFAOYSA-N 452.518 4.091 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O 12804494 TYVBRRMBGWKJPB-MHZLTWQESA-N 483.503 4.181 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)o2)cc1 12805168 HEIWBBLNJMXZEP-MRXNPFEDSA-N 483.480 4.459 0 40 JIAB Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 12806202 TZAWQIWWPJNNNR-UHFFFAOYSA-N 489.483 4.094 0 40 JIAB Brc1ccc(-c2csc3ncnc(NC[C@@H]([C@@H]4CCOC4)N4CCOCC4)c23)cc1 12858175 QWGBPGOTLDUCCK-APWZRJJASA-N 489.439 4.270 0 40 JIAB COc1ccc(CN(C[C@H](C)O)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)cc1OC 12863188 BEGSCXDXADKEKJ-ZGBCTBKKSA-N 457.611 4.201 0 40 JIAB biogenic COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)C1=O 12879672 IBRWYAGHXJAGPC-WHLCRQNOSA-N 471.557 4.093 0 40 JIAB C[C@H](NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2 12906454 ZRGPSXUNXQVUDP-INIZCTEOSA-N 471.575 4.199 0 40 JIAB COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1 13122719 FMTAGIGSDDZOKT-PCLIKHOPSA-N 499.567 4.324 0 40 JIAB CN(CC(=O)Nc1ccc(Br)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 13134321 WBMVOWNWHOKLAE-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc12 13499199 AQHISUQBEDMYMW-DEOSSOPVSA-N 466.630 4.218 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499507 WVBHGHSMFQPRCN-JOCHJYFZSA-N 454.619 4.002 0 40 JIAB COc1ccc([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c(OC)c1OC 13567559 KEDMJABPPDJPRI-HNNXBMFYSA-N 463.408 4.063 0 40 JIAB O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13624811 LCGZSEQEUBYKIT-QFIPXVFZSA-N 450.560 4.050 0 40 JIAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688464 PCPMZLZZTNTMOX-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB CC[C@@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O 13711499 KCHJRDXNYDTPCR-SANMLTNESA-N 491.657 4.165 0 40 JIAB Cc1c(NC2(c3nnnn3-c3ccc(Br)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C 13898695 YZRKFOSTUTUETR-UHFFFAOYSA-N 494.397 4.104 0 40 JIAB CCC(=O)Nc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)c1 13944619 FIECSNVPVWXGER-QGZVFWFLSA-N 463.563 4.276 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1 14189943 MRYQPBJMRKAYRS-GOSISDBHSA-N 450.560 4.102 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]42)cc1 14945172 XALHQXDHFNSMKV-HIOQMPKLSA-N 457.313 4.177 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 16000438 ICJATUHUJPNYOZ-KEZOAJOQSA-N 498.560 4.323 0 40 JIAB O=C(O)CN(CCOC(=O)Nc1cccc(Cl)c1)CCOC(=O)Nc1cccc(Cl)c1 16399019 OZTNTAXHVJHQLJ-UHFFFAOYSA-N 470.309 4.177 0 40 JIAB Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccc(Br)cc2)c1 17144113 MJNWFFPZMMWRGZ-UHFFFAOYSA-N 453.271 4.243 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 19869048 SLJSEQVXMIGGEN-UHFFFAOYSA-N 470.591 4.359 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccccc2)cc1Cl 20014374 BLOPFABGEGRTPJ-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccc(C)nc32)cc1 20579620 NKCCIYANPROCKF-UHFFFAOYSA-N 455.514 4.282 0 40 JIAB COc1cc([C@H]2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 21659093 ATQBOCVZFYBGMH-XMMPIXPASA-N 494.551 4.232 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)nc1O 21882656 BUCHLQJANSHMKS-GFCCVEGCSA-N 457.943 4.284 0 40 JIAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 22125075 WCCFRGPJGKTRNE-LAUBAEHRSA-N 452.576 4.451 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 22200750 XYCRRRPLFDYWIN-XBXARRHUSA-N 489.641 4.384 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276669 PDYPGQXGFSFGBY-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1 22627242 HHHPYHOZUJNDCJ-OAQYLSRUSA-N 467.570 4.254 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2cnc3c(-c4ccccc4)csc3c2=O)cc1Cl 23126345 ZKYQVBVCVQFZMS-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608477 STJRWFDOAXRTQN-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)CC1 26530659 IUQGYDAHXLBJLR-UHFFFAOYSA-N 455.002 4.306 0 40 JIAB COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1 27546874 AJYNIKSRCBZAML-LJAQVGFWSA-N 494.595 4.379 0 40 JIAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32640123 IGFPOWVCGCFUFY-QZTJIDSGSA-N 498.457 4.324 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)[C@H](c3ccccc3)c3ccccn3)CC2)c(C)c1 40134793 IRWCQYWNXLGECJ-AREMUKBSSA-N 477.630 4.347 0 40 JIAB O=C(N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 40156096 AWDUFSZQFXQBRJ-AZUAARDMSA-N 480.490 4.189 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 41091750 GGLXZGHKQAWIHB-UHFFFAOYSA-N 450.604 4.490 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)c3)nn12 57316501 MAHOMZTVAWJYRA-UHFFFAOYSA-N 456.984 4.124 0 40 JIAB COc1cc(NC(=O)c2cccn2-c2ccc(I)cc2)cc(OC)c1OC 62587294 KGUASXWKNQPMCC-UHFFFAOYSA-N 478.286 4.360 0 40 JIAB CCOc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 64557681 MLTOPUCQAHBZQE-JOCHJYFZSA-N 493.537 4.203 0 40 JIAB Cc1cc2nn(CC(=O)Nc3cccc(Cl)c3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226439 SULINBGKQSYPAR-UHFFFAOYSA-N 461.831 4.177 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(F)c(F)c1 67285940 DDLYELYWRJSSGN-DEOSSOPVSA-N 469.532 4.091 0 40 JIAB COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 101129831 AKSBUIYBTCXUBN-ZLNRFVROSA-N 476.916 4.173 0 40 JIAB O=C(COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 102280503 SSQPDBSPIZBAGZ-QZTJIDSGSA-N 486.977 4.148 0 40 JIAB COc1cccc(C(=O)N(CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2cccc(C(F)(F)F)c2)c1 102517753 ULLLQKAXELGNSP-LATRNWQMSA-N 470.447 4.125 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 113949162 CTAGDMATVBLAGT-NRFANRHFSA-N 479.440 4.258 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 138944322 JILQMVIJJUUTAS-CYBMUJFWSA-N 495.757 4.036 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222620296 MJDHGMOVXGUCQH-OAHLLOKOSA-N 479.390 4.428 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 222933403 MIRBDGTXYJRUJM-IBGZPJMESA-N 482.602 4.339 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cc(Cl)ccc1C 223159068 JFKIDHUHJDJQMF-UHFFFAOYSA-N 450.988 4.403 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccccc2)cc1OC 223177208 AEVJKIXSZUJSEO-IBGZPJMESA-N 494.613 4.265 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223279061 BDFHWGPPSMSYNT-RTWAWAEBSA-N 470.440 4.169 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccccc1Cl 223477607 HQWWEBSWAOKPCP-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223484704 CTVCHUOMMWHXOS-MRXNPFEDSA-N 495.026 4.359 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223583625 PKHMRJOGAOGLAS-HXUWFJFHSA-N 482.602 4.127 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 223743104 KWZOQIZFZDNTOR-UHFFFAOYSA-N 496.629 4.428 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(=O)N1CCC(C)CC1 223777493 GSZDZFBQQWQNIA-UHFFFAOYSA-N 474.623 4.048 0 40 JIAB O=C(CCc1cccc2ccccc12)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224415785 DJXRSBJWIWGUFS-UHFFFAOYSA-N 466.603 4.142 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 224512733 DNIHILOCDROMJW-UHFFFAOYSA-N 478.058 4.107 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224808376 BAXBYXMYIZGOOF-UHFFFAOYSA-N 474.529 4.260 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225031057 CIQFFYSYPUVIKC-WOJBJXKFSA-N 457.574 4.440 0 40 JIAB Cc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c(C)c1 225587179 OKIGKECPMDTNNK-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 225707569 FDGMNPWIZOHXGA-UHFFFAOYSA-N 495.626 4.417 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1OCC 225718376 VHRCNHOWJFPUEG-HNNXBMFYSA-N 464.609 4.481 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC)cc1 226050904 PHWQTBZOHLRBJZ-UHFFFAOYSA-N 453.402 4.053 0 40 JIAB Cc1cccc(OCCN2CCN(c3ncc(C(=O)O)c(CCCc4ccccc4)n3)CC2)c1C 257202364 ALLFLGBAVGFLFN-UHFFFAOYSA-N 474.605 4.168 0 40 JIAB Cc1cncc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C2)c1 257209975 BSPUJCNWDFQBKC-REWPJTCUSA-N 455.986 4.356 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)cc1NCc1ccccn1 257244798 IMVSMJXYAJGFQP-RBJSKKJNSA-N 472.564 4.420 0 40 JIAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cccc(-c5cncnc5)n4)C3)n2)c1 257262678 LMJLFCOCUJSCNZ-IBGZPJMESA-N 452.518 4.449 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)c3cccc(F)c3)n2)c1 257269254 MPFNNSNXDBBXCY-DEOSSOPVSA-N 460.553 4.387 0 40 JIAB CCn1cc(-c2cc(C(=O)N3[C@H]4C[C@@]5(C)[C@@H]3CCC[C@H]5N(C)[C@@H]4Cc3ccccc3)on2)cn1 257295217 QXLZSIBFNSFYGM-CTYGKYNXSA-N 459.594 4.257 0 40 JIAB COc1ccccc1Cc1cc(C(=O)N2CCC(c3nccnc3-c3nc(C)c[nH]3)CC2)ccn1 257311272 UITGCDLXZCVVHT-UHFFFAOYSA-N 468.561 4.189 0 40 JIAB C[C@@H](CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccccc1 260850833 RSXJADRROGTZQB-GAJHUEQPSA-N 470.978 4.216 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1)C(=O)NC1CCCCC1 408597341 YRIPARLVBTWWSV-MRXNPFEDSA-N 450.988 4.035 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)sc2c1CCCC2 408702277 MMRFGEMYPQIWJA-UHFFFAOYSA-N 490.647 4.395 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408837090 YTVIUTXKEIQNEX-XSZPGNIMSA-N 490.625 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(C)cc2)cc1 409028183 IMFQBEXUYGXPSM-UHFFFAOYSA-N 452.532 4.040 0 40 JIAB CCc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Cl)N(CC(=O)OC)C2=S)cc1 409062238 QLKMFLNCHXAALN-ZDLGFXPLSA-N 474.966 4.067 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 409138386 AYIIVKNHOYENCG-HNNXBMFYSA-N 464.440 4.027 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]21 409194661 QBQSZUNXFJFJMJ-PWRODBHTSA-N 495.362 4.188 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 409204409 GVQHQCFCIXTTGB-QZDMBBGESA-N 498.557 4.319 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(Br)cc1O 409236287 DDUYCORHVSHLBP-REZTVBANSA-N 495.326 4.368 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c(OC)c1 409251831 WOBYGBWYGZUXNP-GOSISDBHSA-N 468.575 4.315 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 409267551 NPELTYMGOISSQG-UHFFFAOYSA-N 499.294 4.204 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 409347845 NBLMHEIKFBHSPH-GUYCJALGSA-N 484.453 4.322 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 409387797 BNMKNBBUXSJCQL-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB O=C(CN1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)O2)NC(c1ccccc1)c1ccccc1 2037843803 JYYBCXZWHJAHDI-HHHXNRCGSA-N 459.521 4.133 0 40 JIAB Cc1ccccc1OCC(=O)N1CCC2(CCCCc3ccccc3OCC(=O)N(C)C2)CC1 2037949638 JBLJWVFKBLYPQS-UHFFFAOYSA-N 464.606 4.246 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O 905585 DTCFGNYQNOQIIW-UHFFFAOYSA-N 478.530 4.001 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C)c(Br)c(OC)c1OC 954910 LMSOQRBVCTYSCF-UHFFFAOYSA-N 472.719 4.232 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 1096358 DBDYZKZLVLZKHB-UHFFFAOYSA-N 485.709 4.381 0 40 JIAB COc1cc([C@H]2NC(Nc3cccc(Cl)c3Cl)=Nc3nc(C)cc(=O)n32)cc(OC)c1OC 2218214 CLFXGVNBHNWOPB-FQEVSTJZSA-N 490.347 4.134 0 40 JIAB CCN(CC)CCNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1Cl 2253147 ISEYSKDRJDHKAI-JWGURIENSA-N 452.986 4.061 0 40 JIAB COc1ccc(-n2c(COc3ccccc3)nnc2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 2430237 NUGADGKMRXLXOH-UHFFFAOYSA-N 490.541 4.314 0 40 JIAB CC(C)(C)c1ccc(OCc2ccc(-c3nnc(S)n3CCCN3CCOCC3)o2)cc1 2792769 JNDDCUZBIGDINN-UHFFFAOYSA-N 456.612 4.426 0 40 JIAB CCN(CC)C(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2-c1ccccc1 3293425 HFYOYYHCSDDQTM-UHFFFAOYSA-N 472.545 4.430 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)NCc3ccc(F)cc3)n2Cc2ccco2)c1 3406561 OLGMRDDKZCLSJV-UHFFFAOYSA-N 452.511 4.143 0 40 JIAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](SC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 5048993 OHULCCONBSSXMP-IILZIBOQSA-N 492.549 4.383 0 40 JIAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 8299013 NGOADVJQBSZMTE-GPUOULLFSA-N 487.648 4.278 0 40 JIAB biogenic,in-vitro CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)NC3CCCCC3)c2=O)cc1 8603896 UCOLQOPEOVJXIQ-UHFFFAOYSA-N 461.587 4.378 0 40 JIAB Cc1c(NC(=O)/C(=C/c2ccc(F)cc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 8818867 WSMOUQRGNGMIDP-QJOMJCCJSA-N 470.504 4.033 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2ccccc2)cc1 8861085 XOZHWDKGDGQXSQ-HSZRJFAPSA-N 470.558 4.141 0 40 JIAB CCOc1cc([C@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)cc(Br)c1O 8927999 ZDTBBIMTJUUQLL-KRWDZBQOSA-N 452.374 4.422 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1C[C@H]1CCCO1 9192508 GNJVMZOECBQQQE-BEFAXECRSA-N 458.283 4.419 0 40 JIAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(F)cc2)c(Br)c1 9237628 ZJGOJODKWBFXGJ-SJORKVTESA-N 462.348 4.194 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cccc(OC)c2o1 9260679 VYCISUFQCRUMMD-UHFFFAOYSA-N 452.492 4.149 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@H]2CCCO2)cc1 9441415 WSSFWBJRWUDFGI-RDTXWAMCSA-N 473.986 4.300 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)nnc2N2CCCC2)cc1 9468647 QDBSKVCDQJVDLH-SFHVURJKSA-N 476.606 4.032 0 40 JIAB O=C(Cc1cccc2ccccc12)NCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9509163 YKLAZECKARVURP-UHFFFAOYSA-N 453.546 4.122 0 40 JIAB COc1ccc(CCN2C[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2=O)cc1OC 9516026 MJABVJHHOIMNOD-LJQANCHMSA-N 465.575 4.165 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCOCC2)c1 9614580 BTGRAJLSLNBNEY-NDEPHWFRSA-N 481.552 4.248 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC[C@H]1C 9630990 LQUFHBHZSKSHMN-GOSISDBHSA-N 481.570 4.451 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc1 9856950 FKXAPJNICRFYIJ-UHFFFAOYSA-N 480.517 4.011 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(OC)ccc32)cc1 9857026 OVNGFIIMDBQQDM-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)OCO3)cs1 10219064 QXAGDWRDTUXEIX-UHFFFAOYSA-N 464.952 4.385 0 40 JIAB CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1 10273805 AYMQRKSCSDXOSZ-UHFFFAOYSA-N 471.598 4.135 0 40 JIAB CC(C)Cn1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc2c1=O 11071544 SSBCMXSKYAUEKF-OAHLLOKOSA-N 488.009 4.447 0 40 JIAB CCCN1C(=S)N[C@H](c2ccc(Br)c([N+](=O)[O-])c2)C(C(=O)Nc2cc(C)on2)=C1C 11202887 LKDLUNLEQBPKRE-QGZVFWFLSA-N 494.371 4.208 0 40 JIAB CS(=O)(=O)c1ccc(Nc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3o2)cc1 12540716 VIHXDYJGKDSTTF-UHFFFAOYSA-N 477.951 4.429 0 40 JIAB C[C@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)cc1)c1ccccc1 12557308 LHAIXXYRDAPLAW-CQSZACIVSA-N 464.469 4.429 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1cc(OC)c(OC)cc1OC 12557651 GQYXHHHRUNHDKV-OAQYLSRUSA-N 460.527 4.043 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12598980 UESIHKKUNUAURT-SFHVURJKSA-N 489.498 4.218 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 12761873 VZQQARLKIJOJFY-UHFFFAOYSA-N 462.980 4.409 0 40 JIAB O=C(Nc1ncc(Cc2ccccc2)s1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12880877 KBUMPKYISUVIGX-UHFFFAOYSA-N 461.996 4.424 0 40 JIAB COc1cccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1 13030393 ODAYERPYCLQXMC-NDEPHWFRSA-N 499.615 4.372 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 13127992 YDOIXWZYCNTVAW-IBGZPJMESA-N 463.969 4.312 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccn1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1 13563961 OWVLLMLXXFWXES-RUZDIDTESA-N 457.530 4.300 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O 13661735 LMTGYTVVQHRCGZ-FSSWDIPSSA-N 495.329 4.214 0 40 JIAB CCc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13751808 FSGPFYSEOIABHK-YLJYHZDGSA-N 450.000 4.194 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 14137177 IDQJDMBSUISDRI-RUZDIDTESA-N 474.582 4.054 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)cc2C1=O 14357490 UVQFOFAZGJGSBN-LREROPASSA-N 480.605 4.207 0 40 JIAB CC(C)NC(=O)CNC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 14529747 UIAPBGLXYKNVHY-UHFFFAOYSA-N 461.953 4.054 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc2ccccc12 19818555 UYMVOHLQGWYNTO-RPWUZVMVSA-N 457.530 4.341 0 40 JIAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(Cc5ccccc5)CC4)c3n2)c1 19860511 JDWKNWAFOWRASC-UHFFFAOYSA-N 495.505 4.382 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(C)=O)c1 20009832 OLKPZOTVZWONGD-OAQYLSRUSA-N 486.977 4.080 0 40 JIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20418916 PYIXJCZMRZLAOG-IYRWYFENSA-N 468.575 4.428 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 20461002 WGAXOIFIUSMFRT-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB C[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 21605480 SLKCMSQTOXTICK-GFCCVEGCSA-N 482.990 4.239 0 40 JIAB Cc1cccc(-c2noc(-c3cn(CC(=O)NC4CCCCC4)c4nc(C)ccc4c3=O)n2)c1 21655257 SZXSDBRJRDLWLT-UHFFFAOYSA-N 457.534 4.179 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1 22247810 FECNWKAGPRKQKM-LVXARBLLSA-N 480.630 4.112 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)c1cccc(Cl)c1 22532834 PYKOKXUONXAPOG-UHFFFAOYSA-N 495.004 4.422 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1 23112064 UVXNCLAIOUMIQQ-OAQYLSRUSA-N 496.658 4.365 0 40 JIAB C/C=C/c1ccc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 23115549 KJLPFHSOEXYUTB-LAEWNIMASA-N 450.501 4.309 0 40 JIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cc(-c3cccs3)on2)CC1 23704485 COCKMAVYHWZSEH-UHFFFAOYSA-N 458.392 4.216 0 40 JIAB O=C(CNc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 24843389 AGIOGNVNIZNTFG-UHFFFAOYSA-N 492.601 4.164 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)cc1 28207021 AAFOGEDFTTTYEM-KRWDZBQOSA-N 464.543 4.256 0 40 JIAB COc1c2c(c(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)c(OC)c1OC)C(=O)OC2 30952795 ODMQPKHAEQRGIH-UHFFFAOYSA-N 486.571 4.177 0 40 JIAB COc1ccc(CN(C)C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC 32856061 FUIBGQSJDWBUNP-SFHVURJKSA-N 454.470 4.184 0 40 JIAB COc1cc(/C=C/C(=O)N(C)Cc2ccc3c(c2)OCCO3)ccc1OCc1c(C)noc1C 32978447 VNXWCFDNVBXWHV-JXMROGBWSA-N 464.518 4.322 0 40 JIAB O=C(NCc1ccccc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302379 XYQAYAIJRVKVCU-UHFFFAOYSA-N 476.577 4.178 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(C(C)C)nc4c3cnn4C(C)C)CC2)c1C 36447656 HNVIXSJGAYLLQG-UHFFFAOYSA-N 476.625 4.149 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N(C)Cc2ccc(F)cc2)n1-c1ccc(Cl)cc1)N(C)C 36818664 DAAWATWOMPMAHD-HNNXBMFYSA-N 461.994 4.433 0 40 JIAB CCCCn1c(SCC(=O)N(C)Cc2ccco2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 36821031 PUSUMDAVIDKWOP-UHFFFAOYSA-N 492.667 4.211 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccccc3C)C2)cc1 38755842 FPPFTJJJKKZMSB-GJZUVCINSA-N 478.614 4.310 0 40 JIAB CCN(CC(=O)Nc1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985437 GLNCVGKJIUCABH-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c1C 44883566 DMJLNLHBYCERAY-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB COc1ccc(Cl)cc1CN1CCN(c2cc(C)nc3c4c(C)cc(C)nc4nn23)CC1 54284470 FFCXKPFVQBNFPA-UHFFFAOYSA-N 450.974 4.187 0 40 JIAB CC[C@@H](NC(=O)CSc1nc2ccccc2n1CC)c1ccccc1OCC(=O)N1CCCC1 59776970 GQJAJVGKHXGEFF-HXUWFJFHSA-N 480.634 4.417 0 40 JIAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C 61997535 ACXRFOZINXTJCC-KLRIDBMASA-N 478.555 4.112 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1 64986161 INKWBUAXNFTAHK-NRFANRHFSA-N 460.914 4.383 0 40 JIAB Cc1ccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)c(Br)c1 67208649 XWYVWWCIWVUGFE-UHFFFAOYSA-N 488.345 4.421 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c(Cl)c1 67218949 JDKZRPDBMIMKIF-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccccc1C(F)(F)F 67694838 HQDBCNGUPUIUGO-UHFFFAOYSA-N 477.439 4.070 0 40 JIAB O=C(c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)N1CCCc2cc(Br)ccc21 68737429 AVVVHRHEVALLGJ-UHFFFAOYSA-N 481.387 4.356 0 40 JIAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102766926 XDQFJJPVPZJBNG-TWJOJJKGSA-N 488.540 4.380 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 224068867 ZLSIUTTXCCTUQV-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2ccccc2)s1 224501258 IDRPMNFAOVAWOM-UHFFFAOYSA-N 468.535 4.178 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cc(C)ccc2C)cc1 225026113 XNAJWCURJMBRNP-UHFFFAOYSA-N 495.626 4.359 0 40 JIAB CN(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 225273110 PETIBVIEYBJYTB-UHFFFAOYSA-N 481.854 4.317 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225565093 RHPOPPQCBXVEEZ-IBGZPJMESA-N 458.609 4.314 0 40 JIAB CCOc1ccc(-c2noc(CNC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)n2)cc1 225590436 HPQNPGOORRYOMB-UHFFFAOYSA-N 472.948 4.456 0 40 JIAB CN(c1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225988111 BOAKFJAKTCKXKH-UHFFFAOYSA-N 484.021 4.056 0 40 JIAB CC(C)(C)c1cc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)[nH]n1 257248801 JFGDXYLBJJHGLQ-KLRMHYHRSA-N 481.593 4.476 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C 260949596 XXFSASMFUHLTBS-SJORKVTESA-N 450.576 4.298 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 408562415 ZTRRENRNFPXETE-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCCCCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408563753 XBEADKQPCANTTM-UHFFFAOYSA-N 450.988 4.167 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc(Br)cc1 408584425 PPQPZSYLXJWIIE-UHFFFAOYSA-N 487.803 4.341 0 40 JIAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 408597395 YTZHORJORLOLGV-UHFFFAOYSA-N 462.531 4.459 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)c(C)c1 408616550 ZLZWXMFSJSIQOM-UHFFFAOYSA-N 498.992 4.200 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 408639725 YFOAOGXSFKTVFS-OAHLLOKOSA-N 478.328 4.339 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1cccs1 408642459 DXBCRLSJSJJROW-OKILXGFUSA-N 463.342 4.246 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408660547 AMBNGAOBRFGXFQ-UHFFFAOYSA-N 481.332 4.459 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409139853 FVBVGHFSECBGNL-SFHVURJKSA-N 454.548 4.061 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc(Cl)ccc1Cl 409203227 VYQSTAWBMPFDJL-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O 409243720 ZTFILSRUJFVRHO-DJKKODMXSA-N 467.323 4.024 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc(OC)c1O 524731368 UMTCENODYVBYOI-INIZCTEOSA-N 454.862 4.440 0 40 JIAB biogenic COc1cccc2c1O[C@@]13CCCC[C@H]1[C@H]2[C@@H](S(=O)(=O)c1ccc(C(C)C)cc1)C(=O)N3C 585148674 XTJABBVFBQXIMW-XDDOSOJWSA-N 469.603 4.496 0 40 JIAB CCOC(=O)c1ccc(O[C@H]2C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OC(C)(C)C)C2)cc1 601014274 CYGOJSWGVAXERE-VXKWHMMOSA-N 469.534 4.364 0 40 JIAB COc1ccc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cn1 643582399 XTZSTUILVUCLRN-NRFANRHFSA-N 453.583 4.282 0 40 JIAB Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)NC(C)C)[C@@H](C=CCOc3ccccc3C1)C2 958317695 FABNEZWABQEEGE-AHWVRZQESA-N 489.660 4.325 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(C)cc2)c1 821258 MOSSMMXTRWIMFR-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCCC2)cc1 933184 OFUPBCHCTOXVPK-KRWDZBQOSA-N 470.682 4.349 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)c5cccc(F)c5)CC4)[nH]c32)cc1 1324722 NUFBAQUZVMARAV-UHFFFAOYSA-N 488.567 4.019 0 40 JIAB O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 1335864 MPOSGFLXXOESSR-IBGZPJMESA-N 469.925 4.166 0 40 JIAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(OC)cc3)CC(=O)N21 2109848 BSCPJJFMYJQNSY-SVEHJYQDSA-N 495.579 4.460 0 40 JIAB biogenic COc1cc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc(OC)c1 2442360 USRKWDOYCPYHAD-DOEIMJQGSA-N 473.957 4.428 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3230610 QEJLWSJXTSIPSF-UHFFFAOYSA-N 458.561 4.094 0 40 JIAB Nn1c(SCC(=O)NCCc2ccc(Cl)cc2Cl)nnc1-c1ccc(Cl)cc1 3296038 WWZJWOAPSLCOQF-UHFFFAOYSA-N 456.786 4.070 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(OC)c(OC)cc2OC)sc2c1CCCC2 3322780 BTTURYKRBKIWEJ-CYBMUJFWSA-N 491.562 4.013 0 40 JIAB Cc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1C[C@H]1CCCO1 3355466 HHGGGNKCDBVHLS-OAQYLSRUSA-N 475.618 4.308 0 40 JIAB CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 8442087 MZVIVYGGGKVAJN-UHFFFAOYSA-N 498.659 4.186 0 40 JIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8704822 NTPCJHHQAZOWGD-UHFFFAOYSA-N 491.524 4.481 0 40 JIAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nnc(Cc2ccccc2)s1 8778422 QHKTXFGTSXEKCX-YVXFQLMNSA-N 452.624 4.425 0 40 JIAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 8831324 QHAGBRSYQQCVBQ-UHFFFAOYSA-N 470.359 4.028 0 40 JIAB CC(=O)N1CCc2c(sc(NC(=O)c3cc(C)n(C)n3)c2-c2nc3ccccc3s2)C1 9001825 JVISCMCCHVMBNJ-UHFFFAOYSA-N 451.577 4.224 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1cccc(Cl)c1Cl 9011559 JYGHUQJOIMHHKM-UHFFFAOYSA-N 473.268 4.178 0 40 JIAB O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)Nc1ccc(I)cc1 9198120 CRSZWSYDWDGIGR-UHFFFAOYSA-N 470.723 4.461 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCc3cnn(-c4ccccc4)c3)c2)cc1 9203857 GAGQUEJSPNSUGE-UHFFFAOYSA-N 476.558 4.253 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)CC1=O 9224160 KVBHAFVTOXLFCH-LJQANCHMSA-N 493.585 4.050 0 40 JIAB S=C(Nc1ccc(I)cc1)N1CCn2cccc2[C@H]1c1cccnc1 9391168 OYFBLTTURTWDPA-GOSISDBHSA-N 460.344 4.290 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)cc1OC 9391210 GYGSNEPFLYJTHW-QFIPXVFZSA-N 481.574 4.267 0 40 JIAB O=C(Cc1cccc2ccccc12)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2 9391534 JLSADEAWMNYIJA-UHFFFAOYSA-N 451.935 4.289 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccccc2OC)C[C@@H]3C(F)(F)F)cc1 9410410 HQOMIMZMWASFSP-UYAOXDASSA-N 460.456 4.491 0 40 JIAB O=C(CN1CCCSc2ccccc21)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9469557 NQLIVGCODDEPJD-UHFFFAOYSA-N 466.028 4.065 0 40 JIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 9516281 GLWQIYQCQGGZMO-XMMPIXPASA-N 478.614 4.096 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)c1 9540380 AWGUEVMPUSMZKQ-IQGVVSCOSA-N 492.553 4.486 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)s2)c1 9600121 HWGFGVDMCXCCOA-UHFFFAOYSA-N 494.982 4.200 0 40 JIAB Cc1ccc(C)c(Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccco4)cc3)c(=O)c3ccccc32)c1 9616666 ADCSWOAPCJYJDQ-UHFFFAOYSA-N 493.563 4.400 0 40 JIAB O=C(N[C@H]1CCSc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9671613 LOQJLKRXYHPDDC-FQEVSTJZSA-N 482.583 4.226 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)N1CC=C(c2ccccc2)CC1 9672591 OUYRCIIFFVKRNK-UHFFFAOYSA-N 479.646 4.391 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(I)cc1 9724449 GUWPEZQIJNFBQA-QHCPKHFHSA-N 483.305 4.299 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)Nc1ccc(F)c(F)c1 9750722 BKTYQPUDCDWVDZ-AWEZNQCLSA-N 471.485 4.331 0 40 JIAB CCOc1cc(C(=O)N(c2ccc(Cl)cc2)[C@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC 9833748 ZNFBCZDIURFAAU-IBGZPJMESA-N 479.982 4.494 0 40 JIAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NCc4ccco4)c3)nn12 9942650 HJOPEWAFEZIYIF-UHFFFAOYSA-N 461.547 4.277 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@H]1c1ccccc1 9956097 RSEXETAQLSEMPZ-NRFANRHFSA-N 466.525 4.470 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccccc2F)c(C(=O)Nc2ccccc2)n1 11917479 GQLBMWUAOLLALQ-UHFFFAOYSA-N 494.548 4.461 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(SCc2cn3ccccc3n2)cc1 12525337 REUXPOMDSUYSQR-QFIPXVFZSA-N 478.643 4.491 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SC[C@@H](O)COc3ccc(C(C)(C)C)cc3)nnc12 12554804 CWNCFQMTEPCHLD-SFHVURJKSA-N 466.607 4.284 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O 12750828 NIARHNHWYWXGRB-UHFFFAOYSA-N 462.333 4.100 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2s1 12810094 BRBNUNZHCWDYJS-CQSZACIVSA-N 488.616 4.221 0 40 JIAB COc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N2CCCC2)cc1 13114784 QCLNNICOVNZNOD-HXUWFJFHSA-N 494.642 4.148 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1 13595916 VLMHFTURIOXPIE-QFIPXVFZSA-N 464.587 4.002 0 40 JIAB CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3F)=NN12 13749894 KZYMMDKSCQWVDJ-HXUWFJFHSA-N 458.331 4.470 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1CC)C(=O)Nc1ccccc1F 13956157 NYZZLLGXRUEPJT-LJQANCHMSA-N 455.559 4.436 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)cc1 20018911 BKVQTIFGOKHJJL-GOSISDBHSA-N 472.994 4.117 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)Nc1cc(C(F)(F)F)ccc1Cl 21131379 QWBUGYQGCQENPB-NSHDSACASA-N 458.795 4.033 0 40 JIAB CCOc1cc(C(=O)NCCc2ccc(Br)s2)ccc1OCC(=O)N1CCCCC1 22994210 OQENLMUTOJJYEG-UHFFFAOYSA-N 495.439 4.273 0 40 JIAB COc1ccc(NC(=O)c2ccccc2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 24750953 RYSRMUGGKLGOAW-UHFFFAOYSA-N 484.599 4.415 0 40 JIAB O=C(NC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1)c1ccc(F)cc1 25214003 FVDCGKYGNLXLLT-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3noc(-c4ccccc4OC)n3)c2)c1 28221969 GVHCEMGVWCLAHW-UHFFFAOYSA-N 467.503 4.230 0 40 JIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c1 30755821 YOULZJIOPQAQMT-UHFFFAOYSA-N 462.930 4.360 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1nc2c(Oc3cccc(C)c3C)nc3ccccc3n2c1=O 35425274 NSIXCAHQMQFFCH-UHFFFAOYSA-N 483.528 4.409 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Br)cc3F)c2=O)c1 51316109 BZNGANRQEWYXAM-UHFFFAOYSA-N 496.336 4.310 0 40 JIAB CC[C@H](Oc1cccc(OC)c1)C(=O)N1CC[C@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 57774740 ZPIWNYCNHYHYGV-KXBFYZLASA-N 462.472 4.239 0 40 JIAB COc1cccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 67207956 SQAYVEBDGUKVHS-UHFFFAOYSA-N 472.423 4.429 0 40 JIAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)N1CC=C(c2ccccc2)CC1 67262830 AFLOCUWXSNVTNJ-UHFFFAOYSA-N 464.363 4.379 0 40 JIAB COc1ccc(C2(CNC(=O)Cn3ccc4cc(Br)ccc43)CCOCC2)cc1 72324973 ISWSBJPYWREWMC-UHFFFAOYSA-N 457.368 4.277 0 40 JIAB biogenic CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117070 MTHFMPTUTLMAFS-QFIPXVFZSA-N 488.993 4.242 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O 95471845 QJSQPFPRTIJGRH-SFTDATJTSA-N 471.557 4.314 0 40 JIAB COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 96335987 WUPAVQASCDFANP-ZJSXRUAMSA-N 457.438 4.062 0 40 JIAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(Cl)ccc21 100816138 KEUHSCUCHOWHKP-LCUIJRPUSA-N 498.029 4.381 0 40 JIAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 101003468 GJMTYDRZQGJODP-JOCHJYFZSA-N 459.531 4.144 0 40 JIAB CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102024439 HTNXRTIQLQKXHW-DIECFANBSA-N 494.363 4.171 0 40 JIAB COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccc(F)cc2)n1 199431974 RTXXZSKZAVEHFC-UHFFFAOYSA-N 461.497 4.347 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222821694 MVNUSYZJUIEGIT-CQSZACIVSA-N 455.407 4.399 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 223124791 IBTUGEZBOXIQSF-UHFFFAOYSA-N 452.907 4.340 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCCC1 223604835 GGMQHZYQILAWBX-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 223842782 ZPQIZQBGOORCLL-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224205002 YYTHHBWQSGJCMP-MRXNPFEDSA-N 471.406 4.320 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccccc2SCc2ccccc2)cc1 224226732 KQLPAOZOTFPJPV-UHFFFAOYSA-N 470.616 4.038 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224510584 BTJDTGUASYVIFL-NRFANRHFSA-N 498.476 4.450 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 224931029 ZEIHCPOTYJNDRX-RUZDIDTESA-N 470.610 4.442 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225521652 XWCPKHFCZJECCP-LOSJGSFVSA-N 468.586 4.269 0 40 JIAB CCc1nccn1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(OC)cc4)o3)C2)cn1 257219283 DGHPKEOVRPAMOE-OAQYLSRUSA-N 471.561 4.437 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5ccc(O)cc5OC(C)(C)[C@@H]4C[C@@H]3C2)cc1 257219333 DGLIIVSTORMTSN-DDKMDXNESA-N 464.562 4.173 0 40 JIAB COc1cc(CN2CCC[C@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc(OC)c1OC 257254854 KEXYTIJEWAZHKL-SFHVURJKSA-N 457.571 4.143 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@H]3C[C@H]21 257258609 KUTAELXBWMZJLI-ZUUNWQIRSA-N 473.573 4.417 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@@H]3C[C@H]21 257340730 ZHIBOXHOMVBRJY-KOVSNXQUSA-N 459.546 4.169 0 40 JIAB CO[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@]12C 257348096 BJSZIYQPTILUHA-SQBQCSCMSA-N 464.599 4.059 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nccc(C)n2)c(C(=O)Nc2ccccc2)c1C 408526930 IBEKDPYWVHWLIU-UHFFFAOYSA-N 470.576 4.315 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1Cl 408560310 OKYFVFXSFVHZLS-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408644241 SEJYRTXHYSHYMJ-VOFXCDAESA-N 474.557 4.190 0 40 JIAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 408664329 QJCAPORODZVGJZ-UHFFFAOYSA-N 462.424 4.044 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408668601 VDVDBZFEJBRFPP-XMCHAPAWSA-N 468.937 4.370 0 40 JIAB CCOc1ccc2ccccc2c1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC 409053788 HXCOSXXDTDIQED-JCMHNJIXSA-N 476.554 4.395 0 40 JIAB CCOC(=O)Cc1cc(=O)n2nc(-c3cccc(Br)c3)c(-c3ccccc3)c2[nH]1 409070552 ZNZCHKBGFHNMLB-UHFFFAOYSA-N 452.308 4.225 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(COc3cccc(C)c3)oc2=S)sc(C(C)=O)c1C 409155167 PZVJDLAXACKFMM-UHFFFAOYSA-N 489.575 4.481 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 409212760 QWXDHUBGXZFSJP-KGENOOAVSA-N 470.547 4.094 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 409213310 UDHNDOGLXRMAKF-VYVDHXHBSA-N 482.558 4.391 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCCC1=CCCCC1 409393979 ZTJNMKDEXZPDQV-UHFFFAOYSA-N 475.010 4.477 0 40 JIAB C[C@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c1 614669155 IPPQPPXBOBXOED-PKOBYXMFSA-N 466.557 4.168 0 40 JIAB Cc1cccnc1CN1CCCCOC[C@H](Cc2ccccc2)NC(=O)c2ccccc2OCC1 2037989207 ZHLCWHRHROFAKO-VWLOTQADSA-N 473.617 4.423 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)c(C)c4C(N)=O)cc3n2)cc1 845166 IJHDJWVKYAXFHH-UHFFFAOYSA-N 489.479 4.453 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NCCc1ccccc1)OCCO3 891091 BAVYVYNLEQHMOT-UHFFFAOYSA-N 475.570 4.012 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1 1263884 WKUJJYHANFWYOA-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB CCOc1cc(NC(=O)c2ccc(Br)cc2)c(OCC)cc1NC(=O)/C=C/C(=O)O 1324572 PKGNLXWTVNELBA-MDZDMXLPSA-N 477.311 4.078 0 40 JIAB COc1ccccc1CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2C)C1=O 2110853 JLDJSHCRNMUJAF-CUBQBAPOSA-N 465.553 4.370 0 40 JIAB biogenic COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1OC 2254371 MSZDILIAOWAXSH-YCRPNKLZSA-N 452.532 4.096 0 40 JIAB Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Br 2731602 QAUWMYJETOSIFF-UHFFFAOYSA-N 464.780 4.496 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 3453776 ZJQBHMLLIYMLQI-QHCPKHFHSA-N 460.559 4.330 0 40 JIAB CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 3636665 ANAZPUDWVHULHI-BTYIYWSLSA-N 450.516 4.004 0 40 JIAB Cc1cccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NCCCN(C)C)c1 6442783 PEHCYXFSQHOAGP-UHFFFAOYSA-N 450.652 4.016 0 40 JIAB O=C(NC1CC1)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 8745049 ZEGANXCERIGEGN-QFIPXVFZSA-N 472.570 4.101 0 40 JIAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(Br)cc1Cl)C2=O 8824891 CHXRZGCRHFMPMZ-WLRWDXFRSA-N 457.752 4.145 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc(=O)c2c1 8868966 IULVFYUGMKLXFY-KRWDZBQOSA-N 454.548 4.225 0 40 JIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9127551 KVZBMFKYYZIHKO-UHFFFAOYSA-N 490.585 4.039 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 9129004 HBAFLCZRGJDUMJ-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)CC1 9208446 QYARXLGSBMGVLT-MRXNPFEDSA-N 484.647 4.372 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1cccc(Cl)c1 9381103 PSYUGHVXCJZQKW-UHFFFAOYSA-N 478.039 4.260 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cccc(C)c2C)CC1 9432088 PLSXJBKFJYHEJW-UHFFFAOYSA-N 478.593 4.121 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9442672 RAQVAHLAQZMHFG-VWLOTQADSA-N 493.629 4.378 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCC34CC5CC(CC(C5)C3)C4)CC2)c(C)c1 9493342 IFRJRXWOSZKLKR-UHFFFAOYSA-N 458.668 4.345 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@@H](C)c4ccc5c(c4)CCCC5)C3=O)ccc2c1 9495767 ZMSIAMPYPLFQPB-YRVHBCJASA-N 485.584 4.372 0 40 JIAB O=C(COC(=O)COc1ccc(Br)cc1F)Nc1ccc(Br)cc1F 9561840 BBMQOEJKUMUTPG-UHFFFAOYSA-N 479.071 4.051 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)c2nccn2C)c1 9596005 RNTHRFIBIWGXIK-HSZRJFAPSA-N 495.004 4.418 0 40 JIAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)ccc1O 9713143 DESRJIKGACDAJB-WNPFHQFXSA-N 460.458 4.386 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9728064 ITNIZTGFZZIPDP-UHFFFAOYSA-N 463.603 4.384 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c(oc3ccccc32)c1=O 9751611 OGUMPQYMKPQGOR-UHFFFAOYSA-N 453.520 4.301 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1 9761892 ZQOPCWPYYCKQTK-UHFFFAOYSA-N 469.925 4.204 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1 9782216 OCVFYUMISQAAPC-UHFFFAOYSA-N 499.570 4.245 0 40 JIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 9885031 ISBXQPPHGCZZDW-WXTAPIANSA-N 476.602 4.168 0 40 JIAB O=C(Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O)c1ccc(Cl)s1 9984486 LUVPTMDOGJXZNK-UHFFFAOYSA-N 490.972 4.054 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 10110215 DYUHDWQNHCHCIC-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 10110492 CPTMAXFHOIPOSF-UHFFFAOYSA-N 463.814 4.470 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)c1 12140550 SGSVPGBNRQICOV-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccs4)nn32)cc1OC 12469407 FHDDMBDVDYCNFN-OAQYLSRUSA-N 474.546 4.346 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1 12521039 YZIYZMMRXKDGEG-XMMPIXPASA-N 497.617 4.436 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2ccco2)ccc1N1CCCC1 12548504 CKQTXPNOYJRXJV-UHFFFAOYSA-N 469.563 4.261 0 40 JIAB Cc1cc(C(=O)OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2n1 12551704 DYOUUNPWCGEOFM-UHFFFAOYSA-N 495.601 4.212 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)[C@H](c3ccco3)C2)cc1 12765044 UVAWPYRLUVYJTA-QFIPXVFZSA-N 487.537 4.328 0 40 JIAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C[C@@H]1CCCO1 12803052 ABENIFTZQBKMID-QFIPXVFZSA-N 484.597 4.413 0 40 JIAB C[C@@H]1CN(S(=O)(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)C[C@@H](C)O1 12916718 LQIFHPRIYYOCRS-RTBURBONSA-N 489.041 4.038 0 40 JIAB O=C([C@@H]1CCCCN1C(=O)c1cccs1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 12948290 OBNRORWFBZFSNP-NRFANRHFSA-N 498.649 4.350 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)COc3cccc(Br)c3)n2)cc1 12971540 LDEPKHFUUMLHCF-UHFFFAOYSA-N 474.355 4.416 0 40 JIAB O=C(O)c1cc(S(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)ccc1Br 12975494 WOIULIXJDWDSCY-OAHLLOKOSA-N 467.366 4.283 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)nc2ccccc2c1=O 13057729 VWECLGRTBUJHQW-LNLFQRSKSA-N 451.592 4.427 0 40 JIAB CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 13139747 VQLOFCPKHOCATR-SFHVURJKSA-N 494.658 4.107 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)o2)c(OC)c1 13164694 KVZPBYXAPDLRGN-QGZVFWFLSA-N 457.552 4.326 0 40 JIAB COc1ccc(CCN(C(=O)c2ccccc2)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 13553028 RBRHYZBEFMASPS-JOCHJYFZSA-N 492.959 4.374 0 40 JIAB CC[C@@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccccc1)S(C)(=O)=O 13711400 LTUDCIFHPDADOZ-IBGZPJMESA-N 459.008 4.073 0 40 JIAB Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccccc12 13776212 IPTHXJKTXVAEFO-ZFWWWQNUSA-N 486.615 4.097 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 14158018 GHKLVAVMLMGUTM-IZHWHUGBSA-N 469.563 4.031 0 40 JIAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1 15859631 FNNXYQUENVCPNR-HSZRJFAPSA-N 477.561 4.040 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3)CC2)ccc1C 16279270 CAKZABGBLGNBSF-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB COc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 16953641 ILMZPKZEAFEHMC-UHFFFAOYSA-N 454.523 4.157 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2C)cc1 20105535 WUUTVCGFHAZSID-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 20453025 HCICEEFTQVOIOX-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 20459719 PABHVXUMMOULSH-JXFKEZNVSA-N 453.004 4.407 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 20486985 RTEHCYNMRFTTAQ-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)Cc4cccc(C)c4)ccc32)cc1 21756131 VSANJSOKYKWOOT-UHFFFAOYSA-N 486.615 4.087 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1 21797513 ZFBLPWWSWRTPKN-UHFFFAOYSA-N 477.590 4.165 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 22274974 QDIOEWRAURJZGF-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc2c(c1OC)C(=O)N(c1cn(Cc3c(F)cccc3Cl)nc1Cl)C2=O 22529218 MFQPLZNWJIPYNY-UHFFFAOYSA-N 450.253 4.195 0 40 JIAB CCC(=O)Nc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)c1C 23184527 VEMOKRKABNTJDM-VWLOTQADSA-N 491.613 4.406 0 40 JIAB COc1cc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc(Cl)c1OC(F)F 24837307 RHARJFSEVKNKAF-UHFFFAOYSA-N 475.897 4.092 0 40 JIAB CC(C)C(=O)Nc1cccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 25753786 OSHXNUMCDLEADL-VWLOTQADSA-N 473.573 4.435 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)c3cnn(-c4ccccc4F)c3C)CC2)c(OC)c1 25755444 XPRKFKLZWVXLCW-UHFFFAOYSA-N 451.498 4.275 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCN(c2ccccc2F)CC1 26096521 NERREALAKNIPJW-UHFFFAOYSA-N 480.590 4.027 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)C1=O 31128897 NWYKYFJXRJKFLA-PIIWDFAUSA-N 482.540 4.154 0 40 JIAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 32479968 BAIJVZCEQSLTRU-MRDQGFSESA-N 497.617 4.189 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccnc1OCC(F)(F)F 32796828 ZEQXJXIQPSVYOI-UHFFFAOYSA-N 469.769 4.406 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2C)c(C)c1 33287684 AOHYUPRBVRWNAP-UHFFFAOYSA-N 493.633 4.319 0 40 JIAB CCOc1cc(Cl)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 33390773 CZBGLUAUWBOTCU-WQRHYEAKSA-N 452.960 4.186 0 40 JIAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)ccc1O 33740125 REJHMWRCQZDIQV-RJWMVNQGSA-N 455.551 4.317 0 40 JIAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1c(F)cccc1Cl 38202969 JNYCBTUTLQBHCF-INIZCTEOSA-N 495.736 4.395 0 40 JIAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024884 QDKVOECBCWQUHA-HXUWFJFHSA-N 483.590 4.059 0 40 JIAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1C 41077565 JZYDUKKUTLYKMU-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB C[C@@H]1CN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)C[C@@H](C)O1 48275875 JKZWHFUNFZIQCS-NHCUHLMSSA-N 451.592 4.086 0 40 JIAB Cc1ccc(Sc2ccc3nn(CC(=O)Nc4ccc(Br)c(C)c4)c(=O)n3n2)cc1 49001649 QRIGOMWILAQZFA-UHFFFAOYSA-N 484.379 4.060 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491989 QVOHMWUYPQDMIF-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C 61997556 XJBYWFYXIAOOJI-VBIRCXNWSA-N 479.448 4.400 0 40 JIAB COc1ccc(CNC(=O)c2cc(Cc3noc(-c4cccc(Br)c4)n3)on2)cc1 66089194 BAOJCLGXLRHRCZ-UHFFFAOYSA-N 469.295 4.017 0 40 JIAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1cccc(Br)c1 67208529 MGDURKUTEZNFMT-UHFFFAOYSA-N 474.318 4.112 0 40 JIAB O=C(O)Cc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 71328665 PZNSCACSHLRSCN-NRFANRHFSA-N 483.929 4.299 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc2c1OCO2 96114698 LSUIFTBMFOTOST-YKSBVNFPSA-N 457.438 4.062 0 40 JIAB biogenic O=C(c1cc2c(=O)n3ccccc3nc2n1Cc1ccccc1)N1CCN(c2ccccc2Cl)CC1 96347458 MJMVEHQJAOLRRX-UHFFFAOYSA-N 497.986 4.313 0 40 JIAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2cccc(Cl)c2)CO1 100155415 WAYZGNSSVSYMBK-UHFFFAOYSA-N 498.992 4.129 0 40 JIAB CCc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101326439 GYRDWOBVPDFQIO-MENMYXSPSA-N 493.401 4.368 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C(c2ccc(Br)cc2)=NN3c2ccccc2)cc1 101343616 OXROJVIRBXWLAP-GMAHTHKFSA-N 488.341 4.434 0 40 JIAB O=C1c2ccccc2-c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc21 101421023 LDGAUBLXPYAFOD-HNNVXOBOSA-N 488.543 4.255 0 40 JIAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102750491 XRLGXKKKHYJJHA-ZSEKCTLFSA-N 464.478 4.430 0 40 JIAB O=C1CS[C@@]2(C(=O)N(CN3CC[C@H](c4ccccc4)C3)c3ccccc32)N1c1ccccc1 103027682 CYRHMXCKSGVZIU-IDISGSTGSA-N 455.583 4.413 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 222700297 LSYWSYMSIXISBO-MRXNPFEDSA-N 456.951 4.497 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223238039 WOZCNJZLDWLTFV-MGPUTAFESA-N 465.015 4.259 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c2ccccc2O1 223278545 YSSKSGKNYVSMAE-QFIPXVFZSA-N 474.623 4.440 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223643094 FVMVQZVWFHCVCM-SFTDATJTSA-N 463.588 4.018 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cccc(Cl)c1Cl 223709282 YGMBYIWCHKNSIY-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223961174 XNWAAIZPVFSUTH-OAHLLOKOSA-N 465.377 4.251 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 224654649 HWWKKNDMYJNMRT-HXUWFJFHSA-N 493.629 4.072 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccccc1Oc1ccccc1 224913309 AJVXQVOVHOEZGN-UHFFFAOYSA-N 482.602 4.358 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1Cl 225232424 GHBIREDKJAEKPZ-SFTDATJTSA-N 456.955 4.398 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225474294 DNJHSRCORRIEPQ-UHFFFAOYSA-N 466.582 4.356 0 40 JIAB biogenic,in-vitro Cc1cc(O)cc(=O)n1CCCC(=O)N1[C@H]2CCCCCN(C)[C@@]2(C)C[C@H]1Cc1ccccc1 257215467 CQFPKFUUEMCULX-CRRLPVGBSA-N 465.638 4.119 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@@H]3CCCN(C)C3)CCOCC2)c1 257217673 DAAVFCKULZBNBX-NRFANRHFSA-N 454.586 4.299 0 40 JIAB Cc1cc(C(=O)N(C)C[C@]2(O)CCCN(c3ccnc4ccncc34)C2)ccc1NCc1ccccn1 257247478 IZEYKOXPBZNBKE-GDLZYMKVSA-N 496.615 4.049 0 40 JIAB CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@H](Cc3cccc(C)n3)C2)CC1 257312427 UNWWYNHFUIAVOV-HSZRJFAPSA-N 451.586 4.182 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408638218 BUSCJNARTUTRMG-HNNXBMFYSA-N 456.283 4.436 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408663149 GQCDREIHZJPEIK-UHFFFAOYSA-N 450.413 4.199 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408669015 VPUMKGMYCWBDKY-UHFFFAOYSA-N 480.439 4.173 0 40 JIAB O=C(O)c1ccccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)o1 409213954 VMQTVLWKDUNKJK-XKZIYDEJSA-N 488.521 4.266 0 40 JIAB COc1ccccc1OCC(=O)N1CCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643584054 KBTLJZRTQXKDHI-NRFANRHFSA-N 468.594 4.262 0 40 JIAB O=C(CN1CCCCCCOc2ccccc2Nc2ncccc2C1=O)NCCc1nccs1 643585230 TZCAYSWLRCEMIO-UHFFFAOYSA-N 479.606 4.036 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1cccc(F)c1)CC2 1549174393 CLTUJGLPZFCGNV-QHCPKHFHSA-N 478.568 4.073 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3csc(C)n3)Cc3ccccc31)N2CC 2037940812 DNMCMCDJIHDQEQ-PKTZIBPZSA-N 468.667 4.413 0 40 JIAB Ic1ccccc1OCOc1ccccc1I 2362803738 DUTPDIZHFKWAOP-UHFFFAOYSA-N 452.029 4.311 0 40 JIAB CN(C[C@H](COc1ccccc1)OC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21 707737 BFJBVTRDFMBLND-HXUWFJFHSA-N 484.961 4.025 0 40 JIAB COc1ccc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2c1 927565 ZVZKBKACPBRREP-UHFFFAOYSA-N 450.587 4.363 0 40 JIAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3)cc12 2061438 KGAHMOYWLJEBNI-UHFFFAOYSA-N 464.499 4.267 0 40 JIAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)cc1 2150498 UGSCFZMIWBFQAK-LSYYVWMOSA-N 493.563 4.148 0 40 JIAB biogenic NC(=O)c1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCCCCC2 2316703 YUEJXSPMXXLRSJ-UHFFFAOYSA-N 466.426 4.395 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1 2623823 GLCULPGAVUOCAI-IAGOWNOFSA-N 450.564 4.260 0 40 JIAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 2638441 GXBQPOXRRLSXSP-MRXNPFEDSA-N 458.561 4.147 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)C(C)C)c1 2656097 QOTIKMPRDDTVET-DEOSSOPVSA-N 491.592 4.082 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12 2969177 DZHXTWLOQCKGJL-UHFFFAOYSA-N 487.589 4.073 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)N(C(C)C)C(C)C)cc3)ccc12 3280027 SKIDKTALIWJCSI-UHFFFAOYSA-N 451.519 4.483 0 40 JIAB Cc1cc(CNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2F)cc(C)c1O 3457784 SZARLBYSFIFPPM-UHFFFAOYSA-N 463.538 4.199 0 40 JIAB COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@H]23)cc1 4236495 WCRFFSNIXOVTKP-BKKFENPESA-N 460.530 4.235 0 40 JIAB biogenic,in-vitro C[C@H](NC(=O)CCCCCCC(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 5221330 JVKYCWVBOGIFCQ-WJQBNGMASA-N 496.604 4.016 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(OC)cc3)o2)sc(C)c1C 6599436 IKBCIUHCSOJZLR-UHFFFAOYSA-N 477.564 4.243 0 40 JIAB CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)ccc1O 8417902 ZCBQRTFHFGRFSL-XSZPGNIMSA-N 486.618 4.485 0 40 JIAB COc1ccc(NC(=O)[C@@H](Sc2nnc(-c3ccco3)n2N)c2ccccc2)cc1Cl 8899569 BRHNWKMHUPZPFS-SFHVURJKSA-N 455.927 4.386 0 40 JIAB COc1cccc([C@@]2(C)NC(=O)N(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)C2=O)c1 9056438 GSYFORFVPKOZRA-SQJMNOBHSA-N 461.543 4.027 0 40 JIAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1c(C)cccc1C 9152075 PPYSRDMRIVZJAT-QGZVFWFLSA-N 456.593 4.018 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c(OC)c1 9174234 RYMCTTZHEUWZMX-UHFFFAOYSA-N 476.595 4.302 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2)cc1Br 9237808 IWHWYIHTAXRXDM-QZTJIDSGSA-N 474.384 4.064 0 40 JIAB COc1ccccc1N1C[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)CC1=O 9350061 ICUYKERFZZLNQE-KNQAVFIVSA-N 454.530 4.025 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nnnn1-c1ccccc1OCC 9386700 WVLLBYDORNIVIT-UHFFFAOYSA-N 499.574 4.290 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 9425424 UZRVSZPOQWNWMU-XBXARRHUSA-N 491.780 4.092 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc(I)cc3)N2C1=O 9461599 NLXYREXUJZDWIU-ZBFHGGJFSA-N 484.359 4.282 0 40 JIAB COc1cc(/C=C/C(=O)N(C)Cc2ccccc2N2CCOCC2)ccc1OCc1c(C)noc1C 9547783 RPMCEIKMMYSKDF-ZRDIBKRKSA-N 491.588 4.387 0 40 JIAB CCOc1cc(C(=O)Oc2coc(CSc3nccn3C)cc2=O)cc(OCC)c1OCC 9712923 RVSOIBGIHLWJIO-UHFFFAOYSA-N 474.535 4.081 0 40 JIAB C/C=C/c1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(OC)c1OC 9991398 NGKUTIBLLACFQM-SNAWJCMRSA-N 451.519 4.243 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@H]2Cc3ccccc3S2)nc1C 10905968 VKTHDJMTHAUENX-HXUWFJFHSA-N 496.610 4.422 0 40 JIAB CCCc1ccc(NC(=O)CSc2nc3cc(C(=O)OC)ccc3c(=O)n2C[C@@H]2CCCO2)cc1 11232226 XQCOWBZAQNLFNG-FQEVSTJZSA-N 495.601 4.045 0 40 JIAB CCN(CC)CCn1c(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)nc2ccccc21 11557462 UOXDXQCYSVGCTQ-UHFFFAOYSA-N 462.381 4.053 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)COc1ccc(Br)cc1Cl)c1cccc(F)c1 12582911 IYLYCSZMMOXURV-SFHVURJKSA-N 452.711 4.260 0 40 JIAB CN1CCN(c2ccc(Br)cc2NS(=O)(=O)c2c(Cl)cccc2Cl)CC1 12584805 NOFHEWXIMYWQDH-UHFFFAOYSA-N 479.227 4.309 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc3ccccc3c(=O)n2C)cc1 12636283 GUBQVINDKJRJNK-DEOSSOPVSA-N 484.581 4.412 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1 12797923 VQQNHPOMHORDIA-KDOFPFPSSA-N 471.608 4.263 0 40 JIAB Cc1nc(C)c2c(N)c(C(=O)OCC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)sc2n1 12879980 IICUPNVBZWJYSP-CQSZACIVSA-N 481.603 4.063 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(F)cc1 12909830 CVJCJTHGGKVPLF-IGKIAQTJSA-N 484.575 4.039 0 40 JIAB COCCn1c(Cc2ccccc2)nn(CN2CCC[C@H]2c2cc(OC)ccc2OC)c1=S 12913792 IVZKOCORTWVTPS-QFIPXVFZSA-N 468.623 4.463 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1SCC(=O)N1CCCC1 12931009 CNULZFCRPZUBGH-UHFFFAOYSA-N 480.417 4.419 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NC(C)=O 13058884 ZZAPDOQKMPCAQA-UHFFFAOYSA-N 456.364 4.492 0 40 JIAB CCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)nc2s1 13370356 XGOKPWSQTINXMK-UHFFFAOYSA-N 492.601 4.225 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499108 ZYQZAGYGWINKHT-XMMPIXPASA-N 466.630 4.310 0 40 JIAB Fc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1 13504623 QKDSYQOBMSALGF-XMMPIXPASA-N 462.960 4.426 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13506543 ZZZOWOLQWBULTB-VWLOTQADSA-N 490.629 4.405 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cncnc2)c2ccc(F)cc2)cc1 13565073 DNNLTEPCUNMSDF-XMMPIXPASA-N 462.525 4.461 0 40 JIAB COc1cc(Cn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc(OC)c1 13775256 MFNQJAXIFCRXMN-UHFFFAOYSA-N 474.542 4.065 0 40 JIAB O=C(Cc1cc(Cl)c2c(c1)OCCO2)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14801701 GKGMRFZILGJKHR-UHFFFAOYSA-N 475.932 4.119 0 40 JIAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)n1 15584278 ZMADZFOOLFHWTD-UHFFFAOYSA-N 460.606 4.005 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)c(OC)c1 15940478 JKYYGOZPRIPIBU-UHFFFAOYSA-N 472.538 4.224 0 40 JIAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(C(C)(C)C)cc3)co2)s1 16047718 JRVUWENEWRDPNK-UHFFFAOYSA-N 459.549 4.259 0 40 JIAB CCc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 16844272 IMAQRCQFFXEAHE-UHFFFAOYSA-N 473.595 4.213 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1OC 16960013 SZTBAGLCJHLDRG-UHFFFAOYSA-N 480.524 4.457 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)cc1OC 16960073 HNIODEPHZPTHQG-UHFFFAOYSA-N 466.968 4.283 0 40 JIAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O 17086057 YIKLNFAMXRHQHE-ZKANADHPSA-N 470.332 4.046 0 40 JIAB COCCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nc2cc(Cl)ccc2c1=O 17674100 PRIRYPDWSRSZFZ-HXUWFJFHSA-N 457.983 4.152 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 20019794 PKCOIBOADVLSRA-IBGZPJMESA-N 484.643 4.485 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 20455053 VQTHBJJXQSRHST-GOSISDBHSA-N 460.596 4.006 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(Cl)ccc3OC)c3nc(C)ccc3c2=O)cc1 20579686 MFAGJJNVVYMWNS-UHFFFAOYSA-N 491.931 4.245 0 40 JIAB Clc1ccc(OCc2nn3c(COc4ccc5c(c4)OCO5)nnc3s2)c(Cl)c1 20744577 NINQHRAXUNMGCI-UHFFFAOYSA-N 451.291 4.379 0 40 JIAB COc1cccc(CNC(=O)Cn2cc(-c3nc(-c4ccccc4C)no3)c(=O)c3ccc(C)nc32)c1 21655003 NQEUEPKPWBUATR-UHFFFAOYSA-N 495.539 4.055 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c(C)c1 22520166 SLYHCYIJYOMWFY-UHFFFAOYSA-N 496.988 4.145 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCN3CCC(C)CC3)c2)cc1 22529741 ZLYGLANVTCCCKH-UHFFFAOYSA-N 464.031 4.301 0 40 JIAB CC(C)Cn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nnc1N1CCOCC1 23053614 JLPRJNZILFIXEF-UHFFFAOYSA-N 489.661 4.363 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)c(C)n2n1 23174881 MUOYBOQNAJYQRJ-FQEVSTJZSA-N 473.046 4.002 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccccc1 24357921 SXKHKYJHCKSDOE-VWNXMTODSA-N 460.486 4.016 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)NCc2ccccc2CN2CCCC2)cc1Cl 26321283 JTLDFEJNNRSLDK-UHFFFAOYSA-N 456.015 4.233 0 40 JIAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2Sc2ccccc2)cc1 28209624 AHDYRAQAGFHQBY-OAQYLSRUSA-N 466.584 4.465 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@H]2COc3ccc(Cl)cc3C2)c1 28846924 VCUXGCCWFIMQEC-OAHLLOKOSA-N 488.949 4.045 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c2ccccc2)cc1 30869670 OOVMUCOVOQSJQO-HSZRJFAPSA-N 487.419 4.429 0 40 JIAB O=C(CN1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1 31788534 UBMZOMZBSWYYAK-QFIPXVFZSA-N 491.419 4.262 0 40 JIAB COC(=O)CN(Cn1nc(-c2cccs2)n(Cc2ccccc2)c1=S)CC(F)(F)F 32935471 RYVNJNLNQYOKPV-UHFFFAOYSA-N 456.515 4.186 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)cc1Cl 32945556 FCFHURMUEXZOLK-UHFFFAOYSA-N 491.979 4.124 0 40 JIAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCc5ccccc5F)CC4)nccn3n2)c1 33266704 AAFVLHZOYROSLC-UHFFFAOYSA-N 459.525 4.077 0 40 JIAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Br)cc1 33390396 WVCKLSJRVYRMKG-UHFFFAOYSA-N 486.439 4.168 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2cccc(OC)c2)c1 34718631 AQVFUVIDXNSKDV-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB O=C(CN1CCN(c2ncccn2)CC1)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1 35392951 PXQAZILLEYMWGS-UHFFFAOYSA-N 488.592 4.095 0 40 JIAB CC1(C)C[C@H](NC(=O)Cc2cccs2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 35442602 QZKPHSSTZHHVCE-XQVMISGQSA-N 483.678 4.234 0 40 JIAB biogenic,in-vitro COCCCn1c(=S)[nH]c(=O)c2c(C(=O)OC)cc(-c3ccc(Cl)c(Cl)c3)nc21 36614270 WZOSUUDOWJQLLY-UHFFFAOYSA-N 454.335 4.251 0 40 JIAB C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C(C)(C)C)cc1 44906154 QWKVTDXXDDWAMO-VBKZILBWSA-N 450.988 4.042 0 40 JIAB Cc1ccc(Nc2nc(N)nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c(C)c1 54147147 JQYJWPDDEZMKLX-UHFFFAOYSA-N 457.504 4.155 0 40 JIAB Cc1ccc(NC(=O)Cn2c(Nc3ccc(F)c(C)c3)nc(C)cc2=O)c(Br)c1 57507852 JUVAYNPEDDFWEN-UHFFFAOYSA-N 459.319 4.452 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985396 CKKUIIYRGDBRPZ-FQEVSTJZSA-N 462.449 4.300 0 40 JIAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C(F)(F)F)c3)c2c1=O 65113588 HSODFDNAPMQWMV-UHFFFAOYSA-N 470.451 4.169 0 40 JIAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CCC(C)C)cc1OC 67319360 ASTVEGJSKZDSGW-INIZCTEOSA-N 472.611 4.066 0 40 JIAB CC(C)N1CCN(CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)Nc3ccc(Cl)cc3)cn12 96156810 YLIBQWHJZLMCON-OAQYLSRUSA-N 452.990 4.112 0 40 JIAB CCOc1ccccc1Oc1coc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c1=O 101026092 SZLMHHFBIVQISQ-HDICACEKSA-N 495.528 4.370 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 101129991 NMRMDEFPEGIYCU-VABKMULXSA-N 474.538 4.246 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 103717819 DFYANWFBZZJADB-QFIPXVFZSA-N 485.584 4.440 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 139042617 ZEXSGCAPDHHLKK-GOSISDBHSA-N 486.952 4.140 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 222606712 JPHZLUCCQXMDLB-HXUWFJFHSA-N 453.004 4.471 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 223199229 AMMSCMRRADAKTH-LJQANCHMSA-N 467.404 4.375 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 223511329 RWPXWSPDFQBNGB-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1 223548914 FRRWKPYRUHKJTG-UHFFFAOYSA-N 476.649 4.409 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 224344713 JXZMAODORJFEGB-FQEVSTJZSA-N 452.576 4.079 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 224734963 HZOCEVWMANYECR-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224794854 OUHFAEHIDGGWQI-INIZCTEOSA-N 484.449 4.060 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225840329 JUSMGJVPCRIJKA-HNNXBMFYSA-N 475.330 4.411 0 40 JIAB CN(c1ccc2sc(C(=O)Nc3ccc(I)cc3)cc2c1)S(C)(=O)=O 225852046 JLDLYGPCOYXQTH-UHFFFAOYSA-N 486.356 4.154 0 40 JIAB COc1ccc(N(C)C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225986055 NLZAETGZYBCZJD-UHFFFAOYSA-N 458.967 4.379 0 40 JIAB CN(C(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 226016877 RPGBZEKEJWAWMZ-UHFFFAOYSA-N 491.382 4.442 0 40 JIAB CC(C)CN1C(=O)C2(CCN(CC(=O)Nc3ccccc3C(=O)O)CC2)C[C@H]1Cc1ccc(F)cc1 257289319 PYCWYMDMLMFDBF-JOCHJYFZSA-N 495.595 4.044 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)c1 408635420 AWMAQPSMZVUPNI-UHFFFAOYSA-N 486.977 4.113 0 40 JIAB COc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1 408670408 PVUNCNLVZWHYAF-GOSISDBHSA-N 460.486 4.022 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(C)c2)cc1C 408674739 GUQRSHQYWJHORS-UHFFFAOYSA-N 452.576 4.150 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)c(C)c2)cc1 408674922 MNOSEQSFVILNCD-UHFFFAOYSA-N 462.474 4.100 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSc1ccc(Cl)cc1 408701724 DPWREBHCMXXUBW-UHFFFAOYSA-N 483.055 4.291 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCC(C)CC1 408706465 XCWWRIOFZRQWTC-UHFFFAOYSA-N 456.486 4.387 0 40 JIAB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(N)=O)cc(Cl)c1OCc1ccc(Cl)cc1 408815786 SDLRSSAHRNAMNS-GOSISDBHSA-N 450.322 4.084 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2)cc1OC 409004096 OBGXNSZQNXMIEO-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)cc1 409018834 WRVHNHGJBAZYKJ-YBFXNURJSA-N 479.876 4.138 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409057219 JERLHFITLGKBJJ-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 409134685 PFQBEIJDHXIFKY-AWEZNQCLSA-N 488.411 4.282 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Br)cc1 409194598 QANAHBVWEBDVSA-OVCLIPMQSA-N 496.155 4.322 0 40 JIAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2)cc1 409213098 OKMZUUKTKZUTCA-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409216232 GKQGZXWSENNIEA-VBEHJTROSA-N 490.329 4.297 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(Cl)cc1 409268510 UWBKVSWHBQCOJR-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)cn2)C[C@@H](C)O1 588071558 CLTBFFWCJZVHFN-HDICACEKSA-N 481.574 4.143 0 40 JIAB COc1ccccc1C(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561614 WHTVNEKBOIQBGX-MHZLTWQESA-N 450.579 4.181 0 40 JIAB O=C(O)c1cccc(NC(=S)N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836797 LSWFJRFOZFJWDX-OAHLLOKOSA-N 481.188 4.451 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c12 913567 FJCIKGVSHOUSET-UHFFFAOYSA-N 480.517 4.095 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)c1ccc(Br)cc1 1022409 BXFNTOCVWZOWOU-KRWDZBQOSA-N 452.304 4.381 0 40 JIAB COc1cc([C@H]2[C@H](S(=O)(=O)c3ccccc3)CON2C)ccc1OCc1ccc(F)cc1 1401548 DEVXPNPWDHIMKH-RPWUZVMVSA-N 457.523 4.174 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3ccccc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785907 YVORFJVBJZFVNS-UHFFFAOYSA-N 450.495 4.352 0 40 JIAB CCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2097947 LDODVCYZVFAZBA-AOMKIAJQSA-N 476.529 4.115 0 40 JIAB biogenic Cc1ccccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCC3 2655354 VRUPPSDAOPEGOX-UHFFFAOYSA-N 490.610 4.074 0 40 JIAB O=S(=O)(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(Br)s1 2803518 FSOUYHXMHLMURQ-UHFFFAOYSA-N 493.202 4.307 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC)c(Cl)c3)c2)cc1 3472393 PYGQNEDIIJBEIA-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Br)c2)sc2c1CCCC2 3644914 NMNQVNJIIOKZMK-UHFFFAOYSA-N 474.398 4.376 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(C(=O)c1cc[nH]n1)c1cccc(OC)c1 6529598 HHVCOJGENFOJEF-QFIPXVFZSA-N 450.539 4.120 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 8430284 JCHNIOKEKPORET-INIZCTEOSA-N 489.366 4.081 0 40 JIAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc(C(F)(F)F)ccc1Cl 8583848 JUSAJGBKTKRGPL-UHFFFAOYSA-N 498.914 4.453 0 40 JIAB COc1ccc(OCC(=O)Nc2ccccc2N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 8901580 AZEBWQRRQNQKFX-UHFFFAOYSA-N 479.964 4.329 0 40 JIAB CCOC(=O)C1=C(CSc2ncnc3sc4c(c23)CCC4)NC(=O)N[C@H]1c1cccs1 9119978 VTEQIHPIULOLDP-KRWDZBQOSA-N 472.617 4.205 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)Nc1ccc(SC(F)F)cc1 9127286 HPAAOZLELOLPMF-UHFFFAOYSA-N 495.552 4.289 0 40 JIAB COc1cc(C(=O)Nc2ncc3c(n2)C[C@H](c2cccc(Cl)c2)CC3=O)cc(OC)c1OC 9158372 TWMIVTDZEKAHAH-AWEZNQCLSA-N 467.909 4.321 0 40 JIAB CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 9245618 NEVXPKIJZAJYHO-UHFFFAOYSA-N 481.549 4.121 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295315 SRLCGNRKLPDDQK-FGZHOGPDSA-N 461.522 4.394 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)c1 9320109 PJILHMLRHTYOTF-MHZLTWQESA-N 474.582 4.081 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1OC 9335867 SXDVLDYQVCHYIM-UHFFFAOYSA-N 477.561 4.465 0 40 JIAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9336603 RGDJVRRAPXPUMB-OAQYLSRUSA-N 496.976 4.205 0 40 JIAB O=c1c2ccccc2nnn1CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 9368899 HVANPKDZWXMVPN-UHFFFAOYSA-N 452.443 4.035 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2cnc3c(sc4nc(C)c5c(c43)CC(C)(C)OC5)c2=O)cc1 9422939 XFEIXULLBCVLLV-UHFFFAOYSA-N 476.558 4.007 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(-c2cc3ccccc3o2)cc1 9461474 STGZZYBGUDUNII-UHFFFAOYSA-N 482.583 4.363 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCC(=O)c2ccc(Cl)s2)cc1 9501534 GNYKOZXLHRLKDK-CQSZACIVSA-N 457.017 4.272 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc2c(c1)OCCO2 9583269 CMSHZXPJTXXSQP-UHFFFAOYSA-N 481.480 4.166 0 40 JIAB C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9666312 YCSMIZMRDHULQW-INIZCTEOSA-N 494.594 4.475 0 40 JIAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)N1CC(=O)Nc2ccccc21 9727971 WUNPSNADJRQZEZ-OLZOCXBDSA-N 454.577 4.389 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1cc(=O)oc2cc(C)ccc12 9788928 OLWINHYRCNNERS-UHFFFAOYSA-N 483.476 4.263 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 9855958 QQMOSIAXKFMKET-UHFFFAOYSA-N 488.471 4.138 0 40 JIAB O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 9910129 LIEYQCXUBVXPLF-UHFFFAOYSA-N 458.312 4.045 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3CN(C)C)C2)c2ccccc12 9917478 IIYVBBUFEVDLIS-QFIPXVFZSA-N 459.590 4.079 0 40 JIAB CCc1ccccc1NC(=O)[C@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O 9974302 HEWBPJNKDAQEJR-RPWUZVMVSA-N 489.524 4.340 0 40 JIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O 10030378 REUNHQIYTWDJHQ-IBGZPJMESA-N 453.333 4.470 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 10041523 BWXOURNBENNGSY-VIFPVBQESA-N 452.157 4.061 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccccc1 10110190 FUACRJXEPHRZDB-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB CCn1c(SCc2ccccc2C(F)(F)F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11021497 CLZVQKOEVIJOSN-UHFFFAOYSA-N 485.553 4.388 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1cccs1 11444108 PYWPJKRTCKYRFP-HNNXBMFYSA-N 476.551 4.031 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)C(C)C)c2cc3sc(=O)oc3c3ccccc23)c1 12293590 BPGDEQWQGNLALG-UHFFFAOYSA-N 487.555 4.403 0 40 JIAB CC(C)CC1=NC(C(F)(F)F)(C(F)(F)F)c2c(n(-c3ccc(Cl)cc3)c(=O)[nH]c2=O)N1 12401353 FVPAUDMHMPSRKY-UHFFFAOYSA-N 468.785 4.369 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(F)c(Cl)c1 12415256 ZGGGHQUXOODNKL-UHFFFAOYSA-N 476.936 4.403 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)[C@H]1COc2ccccc2O1 12471946 YTWOOKVTYSQCEA-KAYWLYCHSA-N 486.568 4.361 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)c1 12478060 HEBUWSMJJDQYEL-QHCPKHFHSA-N 490.564 4.141 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(Nc2ccc(C)cc2C)s1 12558053 NHBXELQPDJXJMA-HXUWFJFHSA-N 495.630 4.372 0 40 JIAB Cn1ccnc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1ccccc1 12580288 QTONILJYWAJPEC-XMMPIXPASA-N 494.661 4.024 0 40 JIAB COc1ccccc1[C@H](CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21)N(C)C 12601872 RTMVVTWXZGHCBQ-DEOSSOPVSA-N 458.562 4.043 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H]3CCSc4c(F)cccc43)cc2)cc1 12622253 MYVXGZIRKSGWNH-QHCPKHFHSA-N 498.601 4.474 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)CC2 12896166 GJDANDTTZYGFDS-UHFFFAOYSA-N 485.602 4.153 0 40 JIAB C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCC(C(=O)Nc5ccccc5O)CC4)[nH]c(=O)c23)C1 12980818 VZVQLDIVEYCWBP-LSDHHAIUSA-N 466.607 4.227 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)o1 13029021 YJWTXDGONLHNJS-UHFFFAOYSA-N 476.558 4.478 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(OC)c(OC)c2)sc2c1CC[C@H](C)C2 13058585 PEOSSJYYSSILSF-HNNXBMFYSA-N 460.596 4.137 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494968 QCKMFKGKSMXCTF-BJKOFHAPSA-N 490.583 4.295 0 40 JIAB COc1cccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)c1OC 13503828 UDOWHUIYBDTTPT-XMMPIXPASA-N 480.588 4.246 0 40 JIAB C[C@@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccccc1Br 13572374 SJTSRHLKVBXNHK-KFWWJZLASA-N 492.464 4.075 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)[C@@]1(n2cncn2)Oc2ccc(Br)cc2[C@H]1O 13625752 XYZIPVSZWPSWKE-IAGOWNOFSA-N 455.095 4.009 0 40 JIAB CC[C@@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712139 AECIWIWKUCJJNI-SFHVURJKSA-N 461.436 4.447 0 40 JIAB Cn1c(=O)n(C)c2cc([C@@H](O)COc3ccc(CNC45CC6CC(CC(C6)C4)C5)cc3)ccc21 16363889 OQKDRHZLAQFKGT-DRBBDDIUSA-N 461.606 4.048 0 40 JIAB Fc1ccc(-n2c(CN3CCCCC3)nn(CN3CCN(c4ccccc4F)CC3)c2=S)cc1 16834502 IGEGRRPMEDEDMY-UHFFFAOYSA-N 484.620 4.447 0 40 JIAB CC[C@@H](C(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(C)cc3)c2n1)c1ccccc1 16847743 NHVPJSYCVHOLDO-HXUWFJFHSA-N 467.533 4.456 0 40 JIAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12 20466827 VENOAZQBYVVOMY-WHYTZANSSA-N 476.661 4.490 0 40 JIAB biogenic,in-vitro Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc2c1C 20759920 BHJRVBQQSBVLEA-UHFFFAOYSA-N 473.573 4.179 0 40 JIAB biogenic CC(C)NS(=O)(=O)c1cccc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 21439823 UHMVUAGUIMYMSH-UHFFFAOYSA-N 472.588 4.053 0 40 JIAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(OCc2cscn2)cc1 21630976 BUGTZPHEJAAUEI-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB Brc1cc2c(cc1CSc1nc(CN3CCOCC3)nc3ccccc13)OCO2 22358813 AGKKRUXMBYVROI-UHFFFAOYSA-N 474.380 4.246 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 22429102 QVFCCBMPINFARQ-GOSISDBHSA-N 456.539 4.297 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(Br)c2)cc1 22430971 AYJHSYRFDARKJJ-UHFFFAOYSA-N 491.382 4.408 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1Cl 22536416 JCXQLAACWZPPNW-QGZVFWFLSA-N 453.004 4.162 0 40 JIAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c12 22836021 DLCBYHHLBCPVTI-UHFFFAOYSA-N 457.465 4.387 0 40 JIAB CC(C)c1ccccc1OC[C@@H](O)CN1C(=O)N[C@@](C)(CCc2ccc(OC(F)F)cc2)C1=O 24097853 JACAJZMCTJTVPB-BVZFJXPGSA-N 476.520 4.094 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 24248008 OVYBUEPLVHUWND-MSOLQXFVSA-N 471.069 4.093 0 40 JIAB CS(=O)(=O)c1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1 24689372 BVGCIBHHWGFRLL-UHFFFAOYSA-N 474.629 4.061 0 40 JIAB Cc1cc(C)n(Cn2ccc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4Cl)c3C)n2)n1 28230857 NYJGERJKZJGENH-UHFFFAOYSA-N 455.925 4.109 0 40 JIAB CC(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCOCC2)cc1 28291770 GOQCMHKMHHBYTD-NRFANRHFSA-N 499.405 4.482 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1Cl 30862055 VRBPPCAZFNJINP-LJQANCHMSA-N 493.025 4.130 0 40 JIAB COc1cccc(N2CCN(C[C@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)c1 31949743 LJXNGEBTXKCMAF-QHCPKHFHSA-N 450.623 4.015 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 32126848 VHXPAWZTLRHCEC-UHFFFAOYSA-N 456.593 4.049 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(N(C)C)cc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616386 ROYGITNACHJMSB-SFHVURJKSA-N 495.630 4.146 0 40 JIAB Cc1ccc(-c2noc(-c3cccc(OCC(=O)N4CCN(c5ccccc5)CC4)c3)n2)cc1 33012373 FTEVBJITICFXRI-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccnc(OC3CCCC3)c2)c1 40089239 RTYQIYGZOOAQPT-UHFFFAOYSA-N 465.575 4.158 0 40 JIAB COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/N=C(c4cccc(C)c4)OC3=O)cc2OC)cc1 41082730 GRKNFPRNYIFFMX-KGENOOAVSA-N 479.510 4.124 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1C 41089788 OEKADEWLAYTODO-UHFFFAOYSA-N 495.967 4.339 0 40 JIAB CCCSc1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc(OCC)cc2)n1 41157210 UPVZVWCRRNOTCR-UHFFFAOYSA-N 481.416 4.289 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44948693 KJCUCQAANMSRDB-IIBYNOLFSA-N 483.030 4.415 0 40 JIAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)cc1 57293271 NYAWTCWBZGEATM-GOSISDBHSA-N 476.968 4.128 0 40 JIAB COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57414909 UMGXXEYZHWSUCA-QHCPKHFHSA-N 453.970 4.076 0 40 JIAB O=C(NC[C@H]1CCCN(Cc2ccccc2)C1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 58161578 AJDJEASCEUBGGS-FYYLOGMGSA-N 454.014 4.221 0 40 JIAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c(OC)c1 67236973 WFHYSKYEIFOSDY-UHFFFAOYSA-N 464.547 4.079 0 40 JIAB O=C(CSc1ccc2ccccc2c1)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 84606049 BTOSESRJUKMIQZ-QFIPXVFZSA-N 460.647 4.388 0 40 JIAB C[C@@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2ccc(F)cc2)c1C(=O)O 96297073 DFDNTAINKMGEJS-OAHLLOKOSA-N 453.470 4.245 0 40 JIAB biogenic,in-vitro O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]54)[C@H]3C2=O)CC1 102080843 DBWUIZGNBARRLJ-PITNUQKLSA-N 481.596 4.223 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)c1C(=O)N1CCOCC1 105001019 WWTPUBCSNHREBI-BXWMAURHSA-N 480.630 4.466 0 40 JIAB CC(C)N(C[C@H]1CCCN([C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1)C(=O)OC(C)(C)C 107089512 ILCCEFSVRFWGOB-YADHBBJMSA-N 488.673 4.208 0 40 JIAB CSc1nnc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)s1 223142608 PFIDRELYHQQITL-UHFFFAOYSA-N 462.622 4.095 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224177362 JXOBOPJFYHYRHG-HXUWFJFHSA-N 473.422 4.350 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225030477 AOPDUDSIGQCQJK-SFHVURJKSA-N 491.426 4.397 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)ccc21 225151766 NVRNEKHYHFYBKK-UHFFFAOYSA-N 480.011 4.334 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225227129 ORCQTKCWAXWEFG-ROUUACIJSA-N 461.537 4.271 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1 226076738 AYHLDAPKWZJUJC-DLBZAZTESA-N 477.424 4.136 0 40 JIAB CN(C[C@@]1(O)CCCN(c2ccnc3ccncc23)C1)C(=O)CCCc1nc2ccccc2s1 257276921 NVRDDUIASBUHBO-SANMLTNESA-N 475.618 4.052 0 40 JIAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C(c1ccccc1)c1ccccc1)C2 257302997 SFJDKEDEKJVQQG-YQKLYGQBSA-N 467.613 4.229 0 40 JIAB Cc1ccc(OCCN2CCN(c3ncc(C(=O)O)c(COc4ccccc4Cl)n3)CC2)cc1C 257305762 SRLKRCJJXXAHFT-UHFFFAOYSA-N 496.995 4.225 0 40 JIAB COc1cccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257340978 ZIITZRDSJXVQEL-HHHXNRCGSA-N 450.579 4.399 0 40 JIAB CCn1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c(C)n1 257342078 ZMYXHWYJPMNHSE-OZXSUGGESA-N 474.605 4.170 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)c1 260825615 IJQIHBJDMWNUJM-INIZCTEOSA-N 451.386 4.105 0 40 JIAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)c1 408655023 CJHYWXGDKBETEW-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655388 HBCWOEACVHROLV-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408661123 OFEUUGWVPNNFAG-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2OC)cc1 408695085 PBWGDEWLYODENT-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2cccc(Cl)c2)c(C)c1 408890416 SSQPPZDZDFBZQY-UHFFFAOYSA-N 472.998 4.477 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409089168 NHXNJGSBZZUJMA-UZUMKDMXSA-N 486.366 4.466 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(Cl)c1O 409159905 VUBRCVKVSACZMT-PXNMLYILSA-N 464.952 4.451 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409354085 XVAKACUDKFZLHF-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc2ccccc12 409363886 VPDMCLQMYHCFSX-UHFFFAOYSA-N 465.966 4.283 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc(Br)cc1 409392912 TWXIPYBHCHMQSC-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccc([C@]6(C)NC(=O)NC6=O)cc5)(C4)C2)C3)cc1 523554968 MSZGINWOTGAYSI-ZISRGYEXSA-N 471.601 4.204 0 40 JIAB C[C@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)c1 591142835 YSXYXFICLUOGMY-SFHVURJKSA-N 497.567 4.402 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 672182 NKJMKCQEROWKSJ-HZPDHXFCSA-N 482.894 4.177 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3OC)cc2c1 924131 RDRXOSAKEQFYQZ-UHFFFAOYSA-N 494.661 4.020 0 40 JIAB Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4c5ccccc5CCc5ccccc54)cnc32)cc1 1330705 VQHNQXZBHJJLHE-UHFFFAOYSA-N 461.525 4.354 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1cccnc1 1342461 ZOTTWXQADFPLHV-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)cc1 1465535 OFUWZFQQQPCERZ-UHFFFAOYSA-N 491.594 4.453 0 40 JIAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2092209 GIPNWMZQIBXIOP-OAQYLSRUSA-N 471.575 4.415 0 40 JIAB biogenic CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 2411824 JNNXJMDXEHMHNQ-HSZRJFAPSA-N 480.561 4.096 0 40 JIAB COc1cc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3ccc(F)c(F)c3)c2cc1OC 2690798 IRKYBUYXSXQCOT-UHFFFAOYSA-N 478.451 4.167 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)ccc1C 3307954 JQSLGCDJYNLGMG-RFWXGWTQSA-N 486.634 4.308 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(OCC)cc(OCC)c3)cc2)CC1 5946022 FTEHKGSLWUJTMP-UHFFFAOYSA-N 498.649 4.060 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3N2)cc1 7059367 AEDUETLJZQCMTK-SOUVJXGZSA-N 458.868 4.114 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1/C=C/c1ccccc1 8809418 JUUMWLVNGDSKAG-KJCVZQOOSA-N 485.392 4.380 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 8943514 QPSBLMZKOMIOGV-UHFFFAOYSA-N 471.922 4.078 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1ccc(Br)s1 8991462 OCMOVKLCSSGCRU-QFIPXVFZSA-N 472.360 4.397 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@H]2c2cccs2)cc1 9170317 PDPYAAOMDKLEJQ-CYFREDJKSA-N 472.570 4.046 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)NCCN(C)C)c1 9225219 WTLGXGXJNFGPLA-NDEPHWFRSA-N 482.584 4.067 0 40 JIAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)NCc3ccc(F)cc3)c2c1 9320013 RPGJCIGYUJGRJD-UHFFFAOYSA-N 459.521 4.386 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C)c3)s2)cc1 9364461 FABLQVTXUXAADL-UHFFFAOYSA-N 456.549 4.006 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 9426991 NKCNQDDGRRZAMM-MRXNPFEDSA-N 474.966 4.233 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCCC2)cc1 9446416 BBLWFOFPAXKPSA-RDGATRHJSA-N 464.610 4.283 0 40 JIAB CC(C)c1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)o1 9515799 VAIPSCSICSULMN-ZDUSSCGKSA-N 473.020 4.140 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9635185 ADTJSIPFAPBEFE-CYBMUJFWSA-N 481.500 4.050 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC2CCCC2)ccc1N1CCOCC1 9662532 SGAPEVQEFGALFN-UHFFFAOYSA-N 487.622 4.242 0 40 JIAB O=c1c(Cl)c(N2CCN(Cc3cc(Cl)c4c(c3)OCCCO4)CC2)cnn1-c1ccccc1 9711843 CRADQWWXYILNSO-UHFFFAOYSA-N 487.387 4.023 0 40 JIAB CC(C)CCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)CC1 9725713 VHQJPGSVCHILMT-UHFFFAOYSA-N 485.625 4.381 0 40 JIAB Cc1c(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)sc2ccccc12 9834942 RTJRKCFCUKDOPN-DEOSSOPVSA-N 450.516 4.021 0 40 JIAB CCC(=O)OCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 10745990 PPAQGWNWEPUOFL-HNNXBMFYSA-N 453.358 4.038 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(F)ccc21 11726395 HROTYSQLWPQSCK-IMVLJIQESA-N 495.601 4.350 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NCCC(C)C)cc1 12252526 TVENMXRIMAEADJ-UHFFFAOYSA-N 457.621 4.472 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 12342547 DOHNHECYPDVKPO-UHFFFAOYSA-N 456.589 4.470 0 40 JIAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(Br)cc2C)cc1OC 12557278 LAAXPGLYEAHPMJ-UHFFFAOYSA-N 465.163 4.338 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C)c3ncccc23)ccc1C 12631240 YMZKDLVOZWHKQJ-UHFFFAOYSA-N 497.598 4.462 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 12713256 KWVYWVSKWOSWMN-HHHXNRCGSA-N 469.589 4.364 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccccc1OCCOc1ccccc1 12775330 VZZJXDOZDFUXOT-QFIPXVFZSA-N 452.576 4.009 0 40 JIAB CC(C)[C@@H](C(=O)N[C@@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873806 VDXCFDIKQJORJH-KADOZOMVSA-N 486.616 4.366 0 40 JIAB biogenic COc1ccc(NC(=O)COc2ccc(C(=O)NCCc3cccc4cccnc34)cc2OC)cc1 13001791 RRQREDDYZOZOGZ-UHFFFAOYSA-N 485.540 4.242 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13023724 OGDMHPVLEDZONW-RUZDIDTESA-N 488.567 4.040 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 13108329 KTAZZRBUWWURPJ-UHFFFAOYSA-N 498.004 4.151 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(c2cccc(OC)c2)CC1 13117800 GBGQVHUYGMDTPM-UHFFFAOYSA-N 479.602 4.361 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679214 DALBPCIJQSYJOX-MRXNPFEDSA-N 471.406 4.491 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cccc(C[S@@](C)=O)c1 14129677 VPXPIGGJUSDLFT-XIFFEERXSA-N 485.583 4.266 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cc2ccccc2c(Br)c1OC 14274847 LKDMSVFGLWCZBA-UHFFFAOYSA-N 489.347 4.445 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(Cc3ccc(O)cc3)[nH]2)sc2c1CCC2 15106098 GRHXBVHIOOCZFB-UHFFFAOYSA-N 471.604 4.472 0 40 JIAB C[C@@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2n1C(F)F 15612608 AROANSMLWWKLHZ-HUUCEWRRSA-N 481.496 4.276 0 40 JIAB COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 17010254 HHJAGALGWRVPON-UHFFFAOYSA-N 486.615 4.254 0 40 JIAB COc1cc(NC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)cc(OC)c1OC 17051533 IAQQPPVJEKLXCL-UHFFFAOYSA-N 464.547 4.461 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc2Cl)cc1 18156570 NDCXDEPZUIMDBO-UHFFFAOYSA-N 488.949 4.150 0 40 JIAB CCn1c(SCc2nnc(-c3cccc(OC)c3)o2)nnc1-c1ccc(NC(C)=O)cc1 19929367 KPACBHIZLPGBTA-UHFFFAOYSA-N 450.524 4.274 0 40 JIAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1 20013516 UUSQOHRRXLKNPY-OAHLLOKOSA-N 461.381 4.100 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 20022115 IOZBLEZOPNOZGD-FQEVSTJZSA-N 494.613 4.401 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Br)c1 20024530 JRUNTNQNFFTDAQ-MRXNPFEDSA-N 465.413 4.044 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCCCCC1 20025126 LIHLZHASKWVYNH-QGZVFWFLSA-N 462.637 4.473 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 20495636 PCRXBFXXXODRAZ-GFCCVEGCSA-N 464.893 4.011 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 22428877 JSHQLOFSWYADSC-LJQANCHMSA-N 468.575 4.085 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(F)cc1 28914442 PNUGHQBLXCWFEI-UHFFFAOYSA-N 454.932 4.389 0 40 JIAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 28924154 GLZOODPVZJUCBW-OAQYLSRUSA-N 454.324 4.046 0 40 JIAB Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)n(C[C@@H]2CCCO2)c1C 29619045 OZPSABDPQZXHNZ-WMZHIEFXSA-N 459.612 4.056 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 30869542 NCACPLGXPHZVGU-NRFANRHFSA-N 479.440 4.258 0 40 JIAB COc1cc(-c2noc(CN3CCN(c4ccccc4Cl)CC3)n2)ccc1OC(F)F 32718884 GNJRLMHHNMOJJV-UHFFFAOYSA-N 450.873 4.322 0 40 JIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C(=O)c2cc(Br)ccc2F)CC1 32797066 GYVDCASKLJUYLP-UHFFFAOYSA-N 459.237 4.205 0 40 JIAB CCCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc(CC)cc4)c3c2=O)n1 33281176 IKTCCZAEXKSDLE-UHFFFAOYSA-N 484.560 4.245 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2CC)cc1 33779737 VUIOJCNDYCIATL-OAHLLOKOSA-N 471.558 4.058 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(F)c(Cl)c1 34860264 XKZLKNOUJJHVPI-UHFFFAOYSA-N 496.395 4.276 0 40 JIAB C[C@H](c1nnc(SCC(=O)N(C)Cc2ccc(F)cc2)n1-c1ccc(Cl)cc1)N(C)C 36818666 DAAWATWOMPMAHD-OAHLLOKOSA-N 461.994 4.433 0 40 JIAB Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCNC(=O)C[C@@H]3c3ccccc3)c2=S)cc1 48365708 CAYZRPBRABLUPU-HSZRJFAPSA-N 470.602 4.294 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 57489038 AVQWFCWWRSSOAC-UHFFFAOYSA-N 455.630 4.479 0 40 JIAB CCOC(=O)N1CCN(C(=O)CCc2c(C)c3cc4c5c(oc4c(C)c3oc2=O)CCCC5)CC1 62001539 FRBPKNHPZIPHQI-UHFFFAOYSA-N 480.561 4.268 0 40 JIAB biogenic Cc1cccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c1C 64590714 QQOQDXNADFPCNC-UHFFFAOYSA-N 465.560 4.095 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n(CC(C)C)c(=O)c2[nH]1 67237874 CSZQDCSSCORMRZ-UHFFFAOYSA-N 463.401 4.491 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1ccccc1Cl 67318144 IJHXZKNMGYRRKK-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(Cl)ccc4n3C)cc2)C1 100861025 FTSBXRIWXQDXOX-OESDUMLDSA-N 464.012 4.055 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 222435646 JFOOCTRPQBJQPS-QHCPKHFHSA-N 457.574 4.440 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCCc2ccccc2)cc1OC 222730372 OERJEKMJUPERGZ-OAQYLSRUSA-N 460.574 4.023 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223513261 PIMFQOKKHDZPNW-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 223670119 NJOLMYUUQLVULR-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccccc2)c1C 223720619 RNEFZZGGJFEGHS-RPBOFIJWSA-N 462.619 4.474 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc(OC)c(C)c1 223802309 JUHZXUCFUQCKCF-IFMALSPDSA-N 479.042 4.466 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2C)c(C)c1 223973160 BDDLFJXUSCSUMY-UHFFFAOYSA-N 456.539 4.361 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224004925 UKGSMTAPFMJOGP-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(Oc2ccccc2)cc1 224276801 UIEWYQVZMLGZHC-UHFFFAOYSA-N 487.585 4.396 0 40 JIAB Cc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1C 224568565 ANWASRZUSCFHEA-UHFFFAOYSA-N 462.571 4.038 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(Oc2ccccc2)cc1 224705996 CLVLRTIXYOGLED-UHFFFAOYSA-N 468.575 4.220 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Oc2ccccc2)cc1 224707530 UBWJYNLQDQCGKB-UHFFFAOYSA-N 486.565 4.359 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224841189 POOKEDMLZQCIRE-IBGZPJMESA-N 493.579 4.068 0 40 JIAB CCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 224878248 BQBLOIFDFYSYGU-GFCCVEGCSA-N 469.441 4.140 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225013915 OKEVDOLJTSCAGK-RUZDIDTESA-N 499.677 4.017 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225166562 CJIIXACVIRNKCL-ZDUSSCGKSA-N 493.076 4.132 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1 225176841 PFONRNNMHHZMEM-UHFFFAOYSA-N 462.622 4.181 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NS(C)(=O)=O 225473053 HWUZUEZYMJENFA-YADHBBJMSA-N 485.635 4.021 0 40 JIAB Cc1ccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@H]5C(=O)O)c(=O)c3Cl)C[C@@H]2C)cc1 245232259 RXNWENFCAPZOGA-ZMDQHHQMSA-N 497.039 4.156 0 40 JIAB Cc1ccc2nc(O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253616916 CLTVTRITPGVABC-ILBGXUMGSA-N 487.608 4.209 0 40 JIAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@@H](Cc2nccn3cccc23)C1 257215851 CRYANKMVQKSCRY-IBGZPJMESA-N 452.986 4.309 0 40 JIAB CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnc(-c3cnc4ccc(Cl)cn34)s2)CC1 257289733 PZYUWFAUCDSTSH-UHFFFAOYSA-N 461.975 4.241 0 40 JIAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccc(-c4cncnc4)nc3)CC2)c1 257334431 YFVUTTPELFKUDK-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 260769954 UAWWYWCMFKEQMQ-AREMUKBSSA-N 466.603 4.456 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1C(C)C 260947426 VOGFFJLWNNZQQO-IRXDYDNUSA-N 450.576 4.298 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 408594923 PXLGQSONGDIELY-JXMROGBWSA-N 495.689 4.088 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3C)C(=O)[C@@H]2C1 408650742 BMQKNSPHLATKRC-ACIOBRDBSA-N 486.568 4.416 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)c3)C(=O)[C@@H]12 408669317 VVAOOVAOXSBGRD-SYMSJMEQSA-N 478.932 4.146 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)c(C)cc2Br)cc1 409002964 QKJYSVRHIAOICI-IBGZPJMESA-N 451.386 4.166 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OC)c(OC)c3)C2=O)cc1 409108159 VSJWKBRBOYWCGF-WOJGMQOQSA-N 476.938 4.431 0 40 JIAB O=C(Nc1ccc(I)cc1)Nc1ccc2nc(N3C(=O)CCC3=O)sc2c1 409125268 LMOZLIMGZAGRAG-UHFFFAOYSA-N 492.298 4.198 0 40 JIAB COc1cc(Cl)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409232268 NPIOPALAKLHBOD-REZTVBANSA-N 450.875 4.171 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409348804 TTXQTIZHVIXVML-CPEHUTGBSA-N 450.560 4.485 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCCc2ccccc2)c(Cl)c1)c1ccccc1 409376700 ABOOGYKIKQEBQC-SFHVURJKSA-N 472.994 4.117 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)C1 505307522 GHJGJTAQHHKGCX-NZQKXSOJSA-N 484.560 4.219 0 40 JIAB COc1cc(NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)cc(OC)c1OC 1075997491 MRXQHBATDSOHNI-LJQANCHMSA-N 483.565 4.279 0 40 JIAB biogenic CC(C)(C)OC(=O)NC[C@@H]1C[C@H](C(=O)O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1535632377 SAIKAHAZYIMZNS-ROUUACIJSA-N 480.561 4.483 0 40 JIAB COc1ccc2c(c1)OCCN(CCc1ccccc1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985772 VWHXZPLIWPSQLV-CLJLJLNGSA-N 466.622 4.422 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 672185 NKJMKCQEROWKSJ-HOTGVXAUSA-N 482.894 4.177 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O 905629 ZUYQVSVZDJWUMO-UHFFFAOYSA-N 489.553 4.302 0 40 JIAB COc1cc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 919022 AKUTWGNQJUSDOR-UHFFFAOYSA-N 496.560 4.118 0 40 JIAB CN(C(=O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1)c1ccccc1 960009 ZSAKYVQVZRYIKU-UHFFFAOYSA-N 459.933 4.437 0 40 JIAB COc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c1 960027 HWHVJBQXKHQXPH-UHFFFAOYSA-N 461.905 4.379 0 40 JIAB COc1ccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c2c1 1372987 DQZRXFGVOLGBSM-UHFFFAOYSA-N 476.556 4.046 0 40 JIAB COc1ccccc1CNC(=O)c1c(N)n(CCc2ccccc2F)c2nc3ccccc3nc12 2301636 ZMHHTNMSOCDBNX-UHFFFAOYSA-N 469.520 4.487 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccccc1C(F)(F)F 2622032 RAXYJQQQWBPGEE-UHFFFAOYSA-N 453.420 4.140 0 40 JIAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccc(Cl)cc1 2796715 UDAYWFJXXAUGFF-UHFFFAOYSA-N 457.910 4.070 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260688 UVWAHZNGBFFLIH-OAQYLSRUSA-N 494.466 4.479 0 40 JIAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ncc(Br)s1)n2CC 3329652 KKMMCTCFLMRECI-UHFFFAOYSA-N 469.386 4.183 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)NCC(F)(F)F)n2-c2ccc(Cl)cc2)c1 3433422 WTHBQATVZRLSBN-UHFFFAOYSA-N 456.877 4.367 0 40 JIAB COc1ccccc1N(CC(=O)Nc1cc(C)on1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 3579014 UBZQBRSHQCTDEZ-UHFFFAOYSA-N 470.334 4.132 0 40 JIAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCc1ccccc1 6193032 IQLMWJIAIVZBKP-UHFFFAOYSA-N 466.651 4.145 0 40 JIAB Cc1c(S(=O)(=O)CCNC(=O)NCCc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 8808586 LSFPWVRUFQAMOY-UHFFFAOYSA-N 493.604 4.453 0 40 JIAB O=C(CCc1ccco1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 8824379 SKPCSTPOVDFEFJ-UHFFFAOYSA-N 489.981 4.142 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 8898354 XUXZPCGHVWQIGS-HOTGVXAUSA-N 475.661 4.265 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1 9117776 IJKBRLRVPKFWJN-NRFANRHFSA-N 498.605 4.203 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1S(=O)(=O)N(C)Cc1ccccc1 9129100 JFRCWSOUCSLUKF-UHFFFAOYSA-N 450.560 4.257 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9236851 KQIKRNAOEPVDRA-ROUUACIJSA-N 474.384 4.064 0 40 JIAB COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]23)cc1OC 9289678 DFILFLBFZIMCIO-KSGHBVGFSA-N 457.611 4.202 0 40 JIAB COc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(=O)N1CCCCCC1 9356159 GFEBBZOPFTVUSO-UHFFFAOYSA-N 462.637 4.090 0 40 JIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 9409234 KSFALIJNQBKMPS-IBGZPJMESA-N 458.312 4.214 0 40 JIAB COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCCn3ccnc3)o2)cc1OC 9410805 XKRKNWRUXOZIJT-ZRDIBKRKSA-N 494.573 4.394 0 40 JIAB O=C(CNC(=O)c1ccc2ccccc2c1)OCc1cc(=O)oc2cc(Br)ccc12 9442623 NTFJTRAOXRRJBQ-UHFFFAOYSA-N 466.287 4.182 0 40 JIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 9444870 FPBQZWODDLNEAF-UHFFFAOYSA-N 484.940 4.015 0 40 JIAB COCCCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(Cl)cc1 9492422 CSEQYIXTRRZGKQ-UHFFFAOYSA-N 486.041 4.076 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1 9549592 DHKCBPMMRDLUBA-GOSISDBHSA-N 488.569 4.367 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c(C)c1 9569474 BUHMBZZLKGQTQN-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9584103 JJNAMVXAIXPBSX-UHFFFAOYSA-N 499.614 4.317 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3nc(-c4ccsc4)no3)ccc2C)cc1 9642482 FPJXSNNNGRVBCC-UHFFFAOYSA-N 498.586 4.487 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)ccc1Br 9665462 UDDGYLPPXWNRGU-UHFFFAOYSA-N 478.346 4.192 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cc2ccccc2o1 9876830 KMJURKWQFBHLNM-SFHVURJKSA-N 453.498 4.106 0 40 JIAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccc(C(F)(F)F)c1 9884083 ODILFDBZSLJTAH-GFCCVEGCSA-N 486.420 4.256 0 40 JIAB Cc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9973787 PHLHPVWAFUTEHR-GOTSBHOMSA-N 475.497 4.086 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2Cl)C1 9974762 DAGGLGKEAQBTFC-CQSZACIVSA-N 457.379 4.350 0 40 JIAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)oc2ccccc12 10035501 FRBAOBXERIBKFQ-UHFFFAOYSA-N 483.590 4.005 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nnc2-c2ccccc2)cc1OC 12543223 JLUMSBLYWNHJKB-UHFFFAOYSA-N 452.580 4.302 0 40 JIAB Cc1ccc(C)c(-n2cnnc2S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 12588215 TUYFRMRVMRKUTM-RNXZQOMOSA-N 453.612 4.159 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 12635691 JBPKYKICOKDMBS-NRFANRHFSA-N 452.624 4.099 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)C1 12928039 NDDBZLGTXYFJBB-IAGOWNOFSA-N 470.620 4.048 0 40 JIAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13505806 IFADRMVBHOSPGC-SANMLTNESA-N 489.576 4.238 0 40 JIAB CC(C)CNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 14558306 CMEGVERSVXHNLI-AWEZNQCLSA-N 458.971 4.002 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(OC)cc1Cl 16194781 XRHHOCDKKIPACC-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1sc3nc4n(c(=O)c3c1C)CCCCC4)O[C@@H](C)C2 16303180 VXEITPDUBNUSPJ-ZDUSSCGKSA-N 453.564 4.467 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3cccs3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051421 UZSHQHVADQMKMD-SFHVURJKSA-N 480.615 4.066 0 40 JIAB CCN1CCN(C2=C(Sc3ccccc3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)CC1 19912163 PWIWTCBKUVQRBO-UHFFFAOYSA-N 461.509 4.220 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccco3)cc2c1 19972969 MFIOBJFETZQTQY-SANMLTNESA-N 498.587 4.108 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)c(C)c1 20005004 GFXUAIUSOSPBFJ-QFIPXVFZSA-N 458.530 4.418 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20011482 GUHTVJSKGJJBPX-NRFANRHFSA-N 466.603 4.380 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1 20016999 IMPORULKWGVMOW-CQSZACIVSA-N 474.476 4.201 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1OC 20035094 VEISOFLUTBQGBL-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CSc1nc(N2CCN(CCO)CC2)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 20358408 LLPFHLVWRSYRPU-UHFFFAOYSA-N 487.695 4.050 0 40 JIAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(C)c1 20456257 QWGBJVIHXNYXBO-SFHVURJKSA-N 493.467 4.485 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccc(F)cc1 20574227 HMEMGVRIMCNSNP-XMMPIXPASA-N 483.471 4.022 0 40 JIAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCc2ccccc21 21450738 LQXOIISZOGEWHT-QGZVFWFLSA-N 454.954 4.103 0 40 JIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)cc1 22271567 PWYIQUWKLFNPLA-DEOSSOPVSA-N 468.575 4.012 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(F)cc2)cc1OC 22364025 NNXFPHQBHHNNSA-HSZRJFAPSA-N 498.576 4.232 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)CC2)cc1 22710733 VHQBUHKRZJHNSM-OUKQBFOZSA-N 474.586 4.077 0 40 JIAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(Cc2ccccc2)CC(F)(F)F)C1=O 23043134 JDTPQLHESXBXTM-HXUWFJFHSA-N 488.293 4.352 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612721 PZYKRYHXAJJXST-UHFFFAOYSA-N 466.578 4.273 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCOCC1 26117346 DLKQUEFZEMQCCU-UHFFFAOYSA-N 494.944 4.354 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 28208597 OKBGOGIRAUOPBO-UHFFFAOYSA-N 472.607 4.389 0 40 JIAB CCOCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1 28209179 GNPBKPIDINWYEU-UHFFFAOYSA-N 450.557 4.022 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1 32180733 RXZZHUZCVKRILV-UHFFFAOYSA-N 459.365 4.279 0 40 JIAB COCCn1c(SCC(=O)NCc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33273962 FBUNFADZESXNBY-UHFFFAOYSA-N 497.020 4.110 0 40 JIAB Cc1ccc(-c2ccc3nnc(CCC(=O)NCc4cccc(Br)c4)n3n2)cc1 33309541 HJGUHNGEODCUDL-UHFFFAOYSA-N 450.340 4.111 0 40 JIAB Cc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 33320878 GOLNSFYKUMDWRM-GOTSBHOMSA-N 455.558 4.301 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 33699469 XAQJZLHNSHXCCP-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB O=C(OCC(=O)c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 35109764 ICIDLIWZSBDUBJ-UHFFFAOYSA-N 469.946 4.127 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(C)cc1)C(c1ccc(OC)cc1)=N2 35372549 YRLIMNLMYWXXTO-UHFFFAOYSA-N 450.608 4.389 0 40 JIAB COc1ccc(NC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)cc1OC 35425362 LIQDOBFQVPAAOI-UHFFFAOYSA-N 499.527 4.109 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCCCOCc3ccccc3)nnc2-c2ccncc2)cc1 40023467 PHAQTGJDRFCJMA-UHFFFAOYSA-N 473.602 4.453 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 57489286 ZPXQRYUDICASMK-UHFFFAOYSA-N 459.499 4.465 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(SC)c3)n(Cc3cccs3)c(=O)c21 64817549 MLCBGKZUENZBLX-UHFFFAOYSA-N 485.660 4.484 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 67689502 GXCUNOVRULPNFK-UHFFFAOYSA-N 473.476 4.125 0 40 JIAB O=C(O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 71328648 JGPUTPSRSRUNDY-LJQANCHMSA-N 469.902 4.370 0 40 JIAB Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 100893654 GVBFVBBFTLGZIK-IFMALSPDSA-N 488.341 4.375 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102085881 UGFHVYFTQTZOJQ-SJUWYAIISA-N 470.525 4.063 0 40 JIAB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 105726290 NHGXTNQALDIVRX-ZJSXRUAMSA-N 453.608 4.010 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 138741616 NEURNJFVCZXCSQ-KRWDZBQOSA-N 481.346 4.446 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 222493945 BDGPENHIACOWIH-XMMPIXPASA-N 450.579 4.445 0 40 JIAB C[C@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222687735 PDWFOXQOGWMYOI-KRWDZBQOSA-N 484.549 4.054 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCc2ccccc2OC)cc1 222994753 ZJJRVDVMYYDBNZ-NRFANRHFSA-N 460.574 4.370 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc32)cc1 223006805 GGAHJSJFCDGCIX-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)c(OC)c1 223051245 RASOOYVFSUADHZ-VWLOTQADSA-N 474.601 4.413 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 223978823 COFVXCCCNIALRX-UHFFFAOYSA-N 497.480 4.436 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224692774 QRNNJWVVQOZDRS-HSZRJFAPSA-N 477.001 4.316 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224795525 RLGXMHPGHAKSQI-KRWDZBQOSA-N 463.965 4.397 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)CC1 225160648 KMTSWEOCHNNJDS-UHFFFAOYSA-N 487.647 4.133 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 225173169 YZWCMCHPVAVWKY-IBGZPJMESA-N 468.569 4.396 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 225210142 PFJUNWJIEOPLTC-UIOOFZCWSA-N 498.612 4.088 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 225401808 SURZQBLVUBOBEV-RPWUZVMVSA-N 489.626 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCC2(c3ccccc3)CCOCC2)cc1 225459989 DVRTVLUMLWQLNI-UHFFFAOYSA-N 478.614 4.298 0 40 JIAB Cc1cccnc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257211901 CAZPMFFEVJXWDX-UGKGYDQZSA-N 455.986 4.356 0 40 JIAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccc2c1N 257238430 HKZBNGNNALIKLV-OAQYLSRUSA-N 477.634 4.201 0 40 JIAB O=C1CCCC[C@]2(CN(C(=O)c3cccc(Oc4ncccn4)c3)C[C@H]2c2ccc(F)cc2)N1 257243353 IGOJTOQWLCVNDB-BKMJKUGQSA-N 460.509 4.077 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccc(Cl)cc1 390830940 OLMXOBJYKMHTGS-UHFFFAOYSA-N 456.933 4.369 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408665830 QJXXMHPSRXTDCQ-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408869640 SVHNGGPWWVBKHA-KRWDZBQOSA-N 457.777 4.203 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408876507 PMVOTPASEQMMJD-VLOXRPPESA-N 482.005 4.090 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)C1=O 409058830 TZUABUIVSZTSDL-UDWIEESQSA-N 459.495 4.403 0 40 JIAB C[C@@H]1Cc2ccccc2N(C(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)C1 591680589 QIIMPHAONLIZDN-QGZVFWFLSA-N 452.601 4.334 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccnc2)n2nc(SCc3ccccc3F)nc2N1 646442 JNVICMZWBCBTGS-OAQYLSRUSA-N 473.537 4.427 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@H]2C1=O 687239 XOOMMFUXTUNRRN-AYIBLLACSA-N 457.913 4.488 0 40 JIAB CCC(=O)Oc1c(OC)cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OC 822873 VVKATNDPLLLGAK-DHDCSXOGSA-N 460.280 4.126 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3OC)cc2c1 879443 DOIAYGPFVPOREL-FQEVSTJZSA-N 467.591 4.313 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 913934 FOJAKXFEHNRAHZ-UHFFFAOYSA-N 450.535 4.409 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCCC2)cc1 926421 SNAFCKGTXXTIMW-UHFFFAOYSA-N 472.593 4.215 0 40 JIAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@H]1CCCO1 953981 XWOAKFYVXMTWJJ-CLOONOSVSA-N 473.554 4.399 0 40 JIAB Cc1cc2c(c(=O)o1)[C@@H](c1cccc(C(F)(F)F)c1)C(C(=O)OCc1ccccc1)=C(N)O2 1102197 NMUQAPMWERDLTA-GOSISDBHSA-N 457.404 4.405 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1 1339164 VUGASKXCYJUEQQ-SANMLTNESA-N 483.528 4.012 0 40 JIAB CC1(C)Oc2ccc(C(=O)NC3CCCC3)cc2N(CC(=O)Nc2ccc(Cl)cc2)C1=O 1342274 RVLQGELRHBOUTP-UHFFFAOYSA-N 455.942 4.155 0 40 JIAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376258 ZYOVEOCFHKVBHA-HHHXNRCGSA-N 479.540 4.424 0 40 JIAB Cc1c(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2113231 VFNPUDKISYFBFC-NRFANRHFSA-N 477.513 4.205 0 40 JIAB biogenic O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1nc2ccccc2s1 3288594 WDJGHELFBQDTIF-UHFFFAOYSA-N 455.499 4.340 0 40 JIAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 3352790 OEOFJWVIWLVMGD-UHFFFAOYSA-N 482.583 4.220 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC(C)CC3)cc21 8596743 HWEGTAOMQMXFQF-UHFFFAOYSA-N 458.555 4.238 0 40 JIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2ccccn2)CC1 8877858 SVGHPERTELPMAF-UHFFFAOYSA-N 478.478 4.311 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9117917 NVIBULYIDSUQBP-QGZVFWFLSA-N 465.560 4.400 0 40 JIAB COc1cc(C(=O)NCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1OC 9355905 LLZDEPAJEOEQFE-UHFFFAOYSA-N 485.540 4.087 0 40 JIAB O=C(CNC(=O)c1ccc(Br)o1)Nc1ccc(Br)c(C(F)(F)F)c1 9442631 DQSVWDMUWLVKNL-UHFFFAOYSA-N 470.039 4.192 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O)c1ccc(-n2cncn2)cc1 9647169 HUAJHKWLZZYRLF-YVLHZVERSA-N 488.356 4.040 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC(=O)Nc3cccc(Cl)c3C)cc2)cc1 9671005 GIVXILPOVLBCFF-UHFFFAOYSA-N 485.993 4.150 0 40 JIAB Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)n2)c1 9684958 WQZHJXQPCYGYTM-UHFFFAOYSA-N 492.022 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccs2)cc1 9741862 ORZZXCADWVRLLD-NRFANRHFSA-N 463.646 4.475 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 9885577 OFQULZOFZZCGLD-UHFFFAOYSA-N 484.597 4.481 0 40 JIAB CC(C)OCCCNC(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 9972019 ZAQFSJSMHFVYJD-UHFFFAOYSA-N 459.395 4.120 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)Cc1nc2ccccc2s1 10031400 YCLHJMCXVPCASM-UHFFFAOYSA-N 493.610 4.329 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(C)n1-c1nccs1 10072600 IQYGUHWSZXLGMC-UHFFFAOYSA-N 495.582 4.391 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3Cn3cccn3)cc2)c1 10235387 PDVJPPCYCUIUNM-UHFFFAOYSA-N 474.586 4.279 0 40 JIAB CCOCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 10300504 MAXLRZWTDPYOQW-UHFFFAOYSA-N 489.421 4.049 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(NC(=O)c2ccco2)c1 11178827 JSXAKDCIGCRCDQ-UHFFFAOYSA-N 497.573 4.358 0 40 JIAB O=C(NCCc1nnc2ccccn12)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1 11546698 DTNBKVGUFLEGOZ-UHFFFAOYSA-N 456.937 4.267 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)no2)cc1 11915611 WQEHOMFZAFFPDS-INIZCTEOSA-N 455.536 4.166 0 40 JIAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1OC 12491887 BUPDVLPVGLLFIS-JOCHJYFZSA-N 493.526 4.222 0 40 JIAB Cc1ccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1C 12529332 GZMYUZYIGAUSSB-UHFFFAOYSA-N 499.643 4.477 0 40 JIAB CCN(CC)c1ccc(-c2nn(CN3CCN(c4ccccc4OC)CC3)c(=S)n2C)cc1 12554634 IHAMUWBCUXRTOI-UHFFFAOYSA-N 466.655 4.253 0 40 JIAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 12566478 BKJHLDKRCBHDCF-OAQYLSRUSA-N 495.359 4.399 0 40 JIAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1cccc(Cl)c1 12638722 FBFCPANLDIHPHO-UHFFFAOYSA-N 472.936 4.225 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(Cc1cccnc1)C(=O)C(=O)NC1CCCCC1 12641552 UAPUXXRVHGFPOI-QFIPXVFZSA-N 485.028 4.169 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)Cc2ccc(Cl)cc2Cl)N2CCOCC2)cc1OC 12728958 UZZTVAZFELJDBX-HXUWFJFHSA-N 467.393 4.133 0 40 JIAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(Cc2cccc3ccccc23)CC1 12734815 SYZGCAPTYADVAF-UHFFFAOYSA-N 479.631 4.333 0 40 JIAB COc1cc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c(OC)cc1Cl 12863107 CNOCQIIVFSUEJY-WQRHYEAKSA-N 451.870 4.241 0 40 JIAB COc1ccc([C@@H]2CN3C(=O)CN(Cc4cccc(OC)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12873519 ZIMQSYNSKDAHLM-NGQVCNFZSA-N 495.579 4.417 0 40 JIAB biogenic CC(C)CN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1 12927283 BSOKWSZJMTXYAA-IBGZPJMESA-N 450.674 4.018 0 40 JIAB Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)c1 13031299 NJGSBSSNVJPVRN-HHHXNRCGSA-N 487.604 4.308 0 40 JIAB CCCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1CC 13062594 KGDVFAAJZMZQCX-UHFFFAOYSA-N 491.679 4.136 0 40 JIAB Cc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)c(=S)[nH]2)cc1 13072834 XFMIJKMOPUXWKC-UHFFFAOYSA-N 471.652 4.004 0 40 JIAB COc1cc(C(=O)N[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C(C)C)cc(OC)c1OC 13098826 LQSQWFAKNGFMHL-SFHVURJKSA-N 454.445 4.124 0 40 JIAB CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 13120801 JIBRJGWVYMSUHL-UHFFFAOYSA-N 463.563 4.127 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 13648436 KCXFAFVMLGRDNH-UHFFFAOYSA-N 452.532 4.253 0 40 JIAB O=C(NC[C@@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13690637 HTWXCCAJDSLHMX-LJQANCHMSA-N 487.990 4.214 0 40 JIAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)c3cccc(NC(=O)C(C)C)c3)s2)CC1=O 13944521 LKHNKKRXEPUQET-GOSISDBHSA-N 477.590 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2 14084135 JCWKAQBSNIIJTL-UHFFFAOYSA-N 464.971 4.237 0 40 JIAB COc1ccccc1OC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1 14472441 HIJQUPBXPNXOGA-UHFFFAOYSA-N 453.516 4.065 0 40 JIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c(OC)c1 15519009 RNSHUWRKYUEDEM-VWLOTQADSA-N 473.573 4.409 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Cl)cc1 16262964 BVNFWYIELGBZIQ-RXVVDRJESA-N 451.958 4.223 0 40 JIAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 16742431 HKYCNJJPUHKLDP-FQEVSTJZSA-N 493.541 4.345 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccccc3)c12 16993191 UUUPKSMJZCQMHE-INIZCTEOSA-N 452.561 4.080 0 40 JIAB COc1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccc(OC)cc2)cc1 19874693 YTFHOQCLPTVREJ-UHFFFAOYSA-N 460.534 4.318 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cccc(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936035 GOGRQKSAOBPBAB-QHCPKHFHSA-N 454.548 4.094 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1 19972918 SKDIFQHWWMCFBA-AREMUKBSSA-N 499.663 4.360 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007654 QKWRRRTVCYROMJ-OAQYLSRUSA-N 481.376 4.339 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2C)cc1C 20008786 HNLUIGNIXLJAGA-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20015111 SIBFASWVYXQBBB-UHFFFAOYSA-N 486.565 4.053 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(Cc4nc5ccccc5n4C)CC3)cc2)cc1 20624259 SWILVVHJWOGIQP-UHFFFAOYSA-N 475.618 4.005 0 40 JIAB CCCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256677 JTIQHOCOMPLXSP-UHFFFAOYSA-N 451.932 4.008 0 40 JIAB Cn1c(COc2ccccc2Cl)nnc1SCCS(=O)(=O)c1ccc(Cl)cc1 25045713 SXTSUSGINFLFEO-UHFFFAOYSA-N 458.392 4.267 0 40 JIAB C[C@@H](Sc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1nc2ccccc2c(=O)[nH]1 25607890 YMDOHUWYGMYNIT-OAHLLOKOSA-N 493.658 4.492 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)N2CCCN(Cc3ccc(F)cc3)CC2)c1 29773206 NRZZTFBHZZGRHG-UHFFFAOYSA-N 487.641 4.127 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32640874 HEGTWTWJZVSGEF-ROUUACIJSA-N 451.411 4.033 0 40 JIAB CCCn1nc(C(=O)O[C@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)c2ccccc2c1=O 32910794 JLWSJHNJQYHEAF-GOSISDBHSA-N 461.518 4.294 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1ccc(Cl)cc1 33281223 RBBQNOANOWFOAB-UHFFFAOYSA-N 488.935 4.260 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 33325471 AJOLFXVNUYFTEJ-GOSISDBHSA-N 458.609 4.070 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C3CCC3)cc2c1 35313545 QXVZJNWWZFHLBD-RUZDIDTESA-N 462.546 4.218 0 40 JIAB CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)nc1O 35377927 MIAMPZKXCQRIAC-UHFFFAOYSA-N 464.334 4.240 0 40 JIAB O=C1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 36056505 KXUBLJCYCHKUIW-ZQIUZPCESA-N 477.664 4.206 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCCN3CCCC[C@H]3C)c2)cc1 40112669 QCMIMFPXCXYWLJ-HXUWFJFHSA-N 473.639 4.271 0 40 JIAB O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1 40399351 ZRLVEUNGPAIERO-QGZVFWFLSA-N 459.893 4.385 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415813 JYDIHOGESQMDHU-SANMLTNESA-N 477.605 4.211 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)c1 57426185 DKHLHAXTKQXOLK-UHFFFAOYSA-N 463.584 4.196 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)CC 57594637 GCDLYLUHFNWILO-HSZRJFAPSA-N 460.582 4.280 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2)cc1OC 59444187 HIEGSZSCFJCNKZ-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219388 WQPOBSGULYSUHS-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5CC)c(=O)n4ccn3n2)cc1 67290668 LLSJWTLFEZUKCN-UHFFFAOYSA-N 484.560 4.191 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 67291051 XCQYFJKNTXLPDZ-UHFFFAOYSA-N 463.490 4.043 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)c2cc(-c3ccco3)on2)s1 70635131 LNPMSLVIPMYJGA-UHFFFAOYSA-N 471.520 4.168 0 40 JIAB O=C(COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)NC[C@@H]1CCCN2CCCC[C@H]12 79192196 POTLDTABZYOECK-GBXCKJPGSA-N 464.537 4.359 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2/sc3cc(C)ccc3n2C)cc1 100812962 KUGSZDUGWAHVDC-WCWDXBQESA-N 451.573 4.399 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 101175888 DVOGOCFWCLXQJE-ABFXUVFHSA-N 474.607 4.423 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102045104 FBYLDESKLDRYKD-ILOCAZANSA-N 489.617 4.320 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 102696671 MDYJMTVBUCUDLE-DSNGMDLFSA-N 458.514 4.372 0 40 JIAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(S(=O)(=O)c6cccs6)CC5)(C4)C2)C3)cc1 105059250 PZJZDNJQTFZJNC-ITYMFSOSSA-N 484.687 4.428 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 223181877 LCBPHPQOGJXSHL-LJQANCHMSA-N 467.791 4.343 0 40 JIAB CC(C)CSc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1 223326650 ABGDMLPKKOHDIL-UHFFFAOYSA-N 492.648 4.483 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(C)c(C)c2)cc1 223555558 XZCNTFZGPYUSMF-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 223689335 WFPBHTWPEJVWDZ-UHFFFAOYSA-N 492.947 4.273 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 223759435 KDXMZAPOHLGJHV-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCC2)cc1OC 223812921 MPAWVPHJTFTXSI-HXUWFJFHSA-N 452.595 4.421 0 40 JIAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4cc(OC)ccc4c3)n2)cc1 224815615 SWRVSFNPZDUXTE-UHFFFAOYSA-N 453.520 4.118 0 40 JIAB CCOc1ccc(C(=O)NCc2ccccc2OC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224827603 QPWYPJVEDABYJQ-UHFFFAOYSA-N 482.602 4.153 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225115139 SITYAGPNOCAOOH-MHZLTWQESA-N 490.600 4.247 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)c1C 225251633 YLGKGDNBFLMBPJ-SFHVURJKSA-N 486.977 4.327 0 40 JIAB S=C(NCc1ccccc1)Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225927400 JZTDMIWVPPJPBH-UHFFFAOYSA-N 487.677 4.280 0 40 JIAB CC1(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3)C2)CCN(c2ncccn2)CC1 257228286 FTHRXKXHCQESLQ-HXUWFJFHSA-N 458.566 4.072 0 40 JIAB COc1cccc(-c2cnc(N(C)C)nc2[C@H]2CCCN2Cc2ccnc(N3CCCCC3)n2)c1 257315532 VBVRJXRSZDMRPR-XMMPIXPASA-N 473.625 4.336 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)cc1 408584535 QZHSFAJPVVMWLG-FQEVSTJZSA-N 452.576 4.312 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)c(OC)cc1Cl 408607822 QNBUAJMPEVCXRF-HNNXBMFYSA-N 497.013 4.374 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)c(Cl)c2)cc1 408635438 BFGRVGZTYMXWRE-INIZCTEOSA-N 474.966 4.406 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1S(=O)(=O)NCCc1ccccc1 408713737 QZUMIXGQKBQPLC-UHFFFAOYSA-N 478.492 4.487 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)cc2)N[C@@H]1c1ccc(OC)cc1OC 408990520 NOSRAIODGOINQI-HSZRJFAPSA-N 483.590 4.222 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1c(F)cccc1F 409084886 QXBLCXSTWFGMGG-UHFFFAOYSA-N 464.921 4.490 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 409132119 LIPAVIZIQCYFLQ-UHFFFAOYSA-N 466.968 4.340 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 409152383 KFUXTZYJFCIIHD-GOSISDBHSA-N 487.394 4.417 0 40 JIAB Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1ccncc1 409235188 YVUGZKGLZAZYEH-RGVLZGJSSA-N 450.495 4.303 0 40 JIAB O=C(O[C@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409307095 QYOZXTPPMHVHDA-WOJBJXKFSA-N 483.398 4.030 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2C)n1C 409352793 ZJQBCDUZLCRUET-QGZVFWFLSA-N 451.596 4.216 0 40 JIAB Cc1cccc(CN2CCC3(CCCCCNC(=O)c4ccccc4OC[C@H](C)NC3=O)CC2)c1 643581571 VQZUOYNTQQADIH-QHCPKHFHSA-N 477.649 4.465 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 925009 LJAPJVCZBPDIKP-UHFFFAOYSA-N 468.604 4.283 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NCc3ccccc3)cc2c1 1327456 IXEPDCHKRNJVHK-UHFFFAOYSA-N 471.513 4.177 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374366 PJFKNNJGHVJRNQ-NRFANRHFSA-N 466.611 4.493 0 40 JIAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)Cc2nnnn2C2CCCCC2)cc1 1375797 HQIPALKHHGYJDJ-UHFFFAOYSA-N 486.576 4.259 0 40 JIAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380536 OEFNFCJNMGCJJA-UHFFFAOYSA-N 458.893 4.438 0 40 JIAB C/C(NCc1ccccc1Br)=C1/C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O 1407352 FHFYVYCADWCHIR-MHWRWJLKSA-N 483.149 4.403 0 40 JIAB CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2100356 CDXWRRZCXWBXLB-WRPOGVCQSA-N 466.379 4.414 0 40 JIAB biogenic COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccccc3F)CC(=O)N21 2111732 UZURJEIYGBSRGW-CUBQBAPOSA-N 483.543 4.243 0 40 JIAB biogenic O=C(Cc1cccc(C(F)(F)F)c1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O 2629833 NMWIMKYJSBJEOR-ATVHPVEESA-N 452.429 4.240 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(c1=O)SCC2 2719819 JUQFTMQVADMFFF-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1=O)SCC2 2719844 OYBQQRZSIUZGRF-UHFFFAOYSA-N 459.980 4.274 0 40 JIAB O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3219382 IQXLEXCKHISKEZ-UHFFFAOYSA-N 461.857 4.473 0 40 JIAB Cc1nn(-c2ccccc2)c(N)c1Sc1ccccc1C(=O)NS(=O)(=O)c1ccccc1 3223871 VHEVCIHDIRITBL-UHFFFAOYSA-N 464.572 4.033 0 40 JIAB COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1 3435774 BITAJIHQFGFCRS-SFHVURJKSA-N 459.575 4.366 0 40 JIAB CCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@@H]1CCS(=O)(=O)C1 8687945 JXYSHPDMJXAQNI-GOSISDBHSA-N 470.616 4.038 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)C12CC3CC(CC(C3)C1)C2 8824252 BUHASDVDHJDVAZ-UHFFFAOYSA-N 459.608 4.112 0 40 JIAB Cc1c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)c(=O)n(-c2ccccc2)n1C 8844332 IWMYTRSBRXFNBT-UHFFFAOYSA-N 491.551 4.164 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCSc4ccccc43)cc2)cc1 8966327 CWFRWBAEBRGYJQ-UHFFFAOYSA-N 468.600 4.338 0 40 JIAB COc1cccc(CNc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c1 9116908 DGKBNNFRQOPONG-UHFFFAOYSA-N 465.560 4.101 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9221228 FOYRNDBLYGZXHJ-UHFFFAOYSA-N 463.603 4.384 0 40 JIAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 9263734 RKDLBILBRGZEQH-GFCCVEGCSA-N 470.426 4.247 0 40 JIAB CCN(c1ccccc1)[C@@H]1SC(=O)N(CCN2C(=O)S/C(=C/c3ccccc3)C2=O)C1=O 9338825 DWLWLPSVMLJERV-BKBDBRRMSA-N 467.572 4.271 0 40 JIAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 9464290 AHCHAXIKPMYUOL-JTSKRJEESA-N 455.923 4.024 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9496829 IRUHVHXTRJRBJD-NNALFKCQSA-N 496.629 4.399 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N2CCN(c3ccccc3)CC2)cc1 9580264 UTCOUQAQYMLKCX-UHFFFAOYSA-N 471.557 4.007 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 9656395 LXEHDEZEOBFJGD-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2ncc(Cc3cc(C(F)(F)F)ccc3Cl)s2)C1=O 9713011 XOPUFGRAPUVYQY-LJQANCHMSA-N 486.903 4.065 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 9865978 WKHRRAAYWMIFJB-XMMPIXPASA-N 488.588 4.406 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9915527 BSNGGWIUOGJJOY-UHFFFAOYSA-N 477.995 4.291 0 40 JIAB CCn1c(CSc2nncn2-c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9968760 FCUPNWQVHNBPNR-UHFFFAOYSA-N 482.635 4.104 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 10187590 SKRPZCUXLHMZMA-UHFFFAOYSA-N 455.536 4.228 0 40 JIAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 10214449 ULKLAZDHJJYJTE-FQEVSTJZSA-N 479.533 4.306 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300356 LNTVIJKFADVNHG-UHFFFAOYSA-N 494.613 4.183 0 40 JIAB CN(CCCNC(=O)CSc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1 10490541 ULCHIQZIKOHSEW-UHFFFAOYSA-N 464.616 4.182 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 10812282 ALCKSNJGRADULB-ZDUSSCGKSA-N 463.806 4.346 0 40 JIAB CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)sc2c1 11125910 NKGWEURTGZQWAB-UHFFFAOYSA-N 459.593 4.043 0 40 JIAB C[C@H](c1nnc(SCC(=O)NCc2cccs2)n1-c1ccc(F)cc1)N1CCCCC1 11416200 RVQSPNASGBKKIX-MRXNPFEDSA-N 459.616 4.423 0 40 JIAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1 11440863 LCECGJBNSJTJKP-ABVOBTCJSA-N 455.599 4.140 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12520934 YTWIDFDBUNDIDU-JOCHJYFZSA-N 471.554 4.177 0 40 JIAB COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1cccs1 12534833 AENYCZIZYVCXMM-UHFFFAOYSA-N 476.583 4.498 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@H]1c1ccc(O)c(OC)c1 12557379 PZUJTCMMPGVJAW-SFHVURJKSA-N 452.454 4.302 0 40 JIAB O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cnc2n(c1=O)CCS2 12599341 HQIDQMASTYNGEA-INIZCTEOSA-N 450.951 4.046 0 40 JIAB Brc1cccc(OCCSc2nc(CN3CCOCC3)nc3ccccc23)c1 12707025 QQCGPOFZGKMHEM-UHFFFAOYSA-N 460.397 4.396 0 40 JIAB COc1cc2cc(CN(CCCN(C)C)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 12709026 TXDGAVPABXEKLF-UHFFFAOYSA-N 472.973 4.185 0 40 JIAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(Cl)cc1 12777487 YZKSJKYOYLOBCH-CQSZACIVSA-N 473.986 4.323 0 40 JIAB CCc1cccc(C)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12777871 GKRUCZKOAFNMAD-GOSISDBHSA-N 452.580 4.100 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cc1 12797933 VQQNHPOMHORDIA-RDTXWAMCSA-N 471.608 4.263 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 13014090 JFRDRJUQMOGVEX-UHFFFAOYSA-N 481.361 4.083 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H](Sc2nnnn2-c2cccc(Cl)c2)c2ccccc2)cc1 13016818 IQUKKQAXBDNILL-NRFANRHFSA-N 486.022 4.436 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c2c1[C@H](C)CC2=O 13020165 ZYAJZUNUUNVYNK-QGZVFWFLSA-N 486.524 4.361 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nnc(-c2ccco2)o1 13113150 OTUGVJKQZBCCGB-UHFFFAOYSA-N 474.848 4.191 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nc(C)nc3sc4c(c13)CCC4)n2CCC 13133674 VXZCDILEUODQAG-UHFFFAOYSA-N 484.651 4.191 0 40 JIAB O=C(N/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1 13579470 ASHDYUDRIKZNAH-XHPQRKPJSA-N 450.542 4.288 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 14021191 UVWPBQFSEMKAQE-LJQANCHMSA-N 463.969 4.312 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 14353530 ZUEAIYWJSMXTHA-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)C[C@@H]3c4ccccc4C=CN3C(C)=O)n2)cc1 15611959 IADSWNVVOBNVMW-HSZRJFAPSA-N 460.559 4.349 0 40 JIAB CCOC(=O)c1c(CN2CCN(c3ncccn3)CC2)nc2ccccc2c1-c1ccccc1 16483439 HNVUORRSMBQAOR-UHFFFAOYSA-N 453.546 4.191 0 40 JIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16523548 XZNYMKOQTZYEOZ-UHFFFAOYSA-N 477.797 4.020 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2Cl)CC1 16681586 RELBDKVKKRNHEX-UHFFFAOYSA-N 461.031 4.396 0 40 JIAB Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)c1 16737154 AXKNUJYTQWHCIM-HMAPJEAMSA-N 465.538 4.428 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1ccccc1C(F)(F)F 16775498 DYKUILGVZHHVPC-HXUWFJFHSA-N 478.423 4.169 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3c2=O)cc1 16842134 MIYPVKIVDHNKMH-UHFFFAOYSA-N 496.523 4.084 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1 19890299 SYOZSPZHZBPQPE-QHCPKHFHSA-N 468.981 4.493 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20450858 PQAUYVUEQFWHQB-SFHVURJKSA-N 486.565 4.224 0 40 JIAB COc1cccc(CNC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](Cc4ccccc4)C(=O)N23)c1 21644504 LCPTVJSZBUQUBS-MHECFPHRSA-N 498.608 4.335 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c2ccccc2)cc1 22522676 PVHFPYXFKDDALX-AREMUKBSSA-N 465.619 4.130 0 40 JIAB CC(C)c1ccc(CN2CCN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)CC2)cc1 23934976 QPVGUFKFBXVYHM-UHFFFAOYSA-N 480.590 4.025 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2c3ccccc3CC[C@H]2C)c1 24927754 QZDMERGVAHYZOP-MRXNPFEDSA-N 450.004 4.150 0 40 JIAB Cc1ccc(C)c(Sc2ncccc2C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)c1 25325499 KAENXXZAGKLXOC-UHFFFAOYSA-N 476.602 4.373 0 40 JIAB O=C(c1ccc(CSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1)N1CCCC1 25480388 DVANUIMXXJOLAW-UHFFFAOYSA-N 456.571 4.368 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)OCc2cc(-c3ccco3)on2)c1)c1ccccc1 27566419 MZEQDXQRASCVDL-INIZCTEOSA-N 452.488 4.331 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 27571090 PVERPYPGUSAQLE-ZOSGKSAPSA-N 481.681 4.306 0 40 JIAB O=C(c1csc(-c2cccs2)n1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30063350 MYZOXVXWZLFUGC-UHFFFAOYSA-N 459.618 4.249 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 30755571 DIUWOUDNHOSRSJ-RUZDIDTESA-N 472.651 4.449 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 32125097 WXICDLSEPGTJGT-UHFFFAOYSA-N 460.372 4.015 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3-c3nc4ccccc4s3)CC2)cc1 32990922 XCDNRVNJLMBSPV-UHFFFAOYSA-N 477.611 4.418 0 40 JIAB C[C@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2ccccc2o1 39987717 KKXRZSGZRNZEBQ-SFHVURJKSA-N 455.580 4.287 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1C 44857349 AMDXSGCWUTZJOK-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 44874629 OMIUYZIVBWQCHT-UHFFFAOYSA-N 483.678 4.476 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 44901914 BICBPWBCAJHSRT-JOCHJYFZSA-N 464.990 4.215 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 44902208 UVUWVRFTCUFXTA-UHFFFAOYSA-N 492.576 4.216 0 40 JIAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)c2ccc(SCc3nc(C)no3)cc2)cc1 48234286 DMONDRFXVSFGQR-NRFANRHFSA-N 469.563 4.492 0 40 JIAB COc1ccc(Cn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccsc3c2=O)cc1 57425962 SEWKVDWGKKXSGD-UHFFFAOYSA-N 469.563 4.063 0 40 JIAB CCC(=O)N[C@H]1CN(Cc2c(C)nn(C(C)C)c2C)C[C@@H]1c1cn(C)c2ccc(OC)cc12 57773980 GYQAYPZPFGWBRD-RPWUZVMVSA-N 451.615 4.075 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817395 KCBZOHXPUMFSLF-UHFFFAOYSA-N 499.999 4.171 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1ccc(F)c(F)c1 67318535 GOUDAERTEDQSOI-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccccc1Br 67689475 OMDGJRUADHELJT-UHFFFAOYSA-N 498.764 4.266 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N=C1Nc1ccc(Cl)cc1 72401148 XHKHICABAFDGHM-MBBOSUJBSA-N 450.973 4.231 0 40 JIAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3ccncc3)n2)cc1 199432321 NQSWOWPWUIEQGW-UHFFFAOYSA-N 472.549 4.383 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCCC1 222653151 YFHZJQJTPFSPFJ-GOSISDBHSA-N 472.607 4.155 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)s2)cc1 223161325 PXBZJBCKTXYMQT-UHFFFAOYSA-N 462.984 4.204 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1Cl 223520040 NIUFXTUSGMICRR-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB OCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 223595032 KKIIXZXMESFDPA-MOPGFXCFSA-N 462.344 4.208 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(Oc2ccccc2)cc1 224600492 OMAAFMNUWQEANB-UHFFFAOYSA-N 493.629 4.157 0 40 JIAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1 224642146 QPHGAIBGZFRURD-UHFFFAOYSA-N 480.571 4.048 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224727008 RSVHIVVJHIRYHH-QGZVFWFLSA-N 473.411 4.476 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1 224907126 ZTIVPUOZPZFREU-UHFFFAOYSA-N 476.639 4.168 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 225108190 KAWVHYNBPXMIEG-KRWDZBQOSA-N 456.539 4.292 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 225661718 GPIJYBDGLOVHRJ-FTJBHMTQSA-N 498.612 4.277 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCSC3CCCCC3)ccc2n1Cc1ccccc1 225742090 XDDHUJAZQPSCBE-UHFFFAOYSA-N 462.662 4.456 0 40 JIAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccc(-c4cnn(C)c4)nc3)C2)cc1 257243423 IGWYJBBHBVXYBQ-LJQANCHMSA-N 470.533 4.093 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccccc2Cn2cccn2)n1 257252984 JXBQAOFWYCEAEI-QHCPKHFHSA-N 456.525 4.477 0 40 JIAB O=C(CN1CC[C@@]2(CCCN2Cc2ccccc2)[C@@H](O)C1)Nc1ccc(OCc2ccccc2)cc1 257253413 JYWIHPGQCPVTEA-JDXGNMNLSA-N 485.628 4.306 0 40 JIAB COc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)c1 257258740 KVHPVSXZGUEHFE-GOSISDBHSA-N 468.517 4.149 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)CN(C)Cc4ccccc4F)C3)o2)cc1 257278516 OCOIQBXFYVHENL-OAQYLSRUSA-N 451.542 4.251 0 40 JIAB Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N[C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 257291258 QGGPUBXVERQSPR-KTZVHGMNSA-N 476.646 4.050 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccnc(-c3cncnc3)c2)C1 257305103 SOLJZZVFOPUAHV-FQEVSTJZSA-N 452.518 4.449 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2O1 260743543 KSVHEBOZGJKMIY-UWJYYQICSA-N 460.596 4.049 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2cccc3ccccc23)C1 260749483 VSDZAZNVEVMUPL-IBGZPJMESA-N 472.994 4.219 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccc(F)cc2)cc1 408621273 QOPZBTBBAHPQMM-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)Nc1ccc(F)cc1 408651071 GHOPZDZTJPWLFF-UHFFFAOYSA-N 457.683 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCCC1 408703277 QOZBCINEVYPPFX-UHFFFAOYSA-N 469.607 4.048 0 40 JIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409207663 ZWQXLJQTZZBZED-NGZBARDMSA-N 468.531 4.310 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccc(Cl)cc2Cl)cc1 409325772 AWVWSCVGCBSUEP-UHFFFAOYSA-N 487.449 4.424 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)NC[C@@H]3CCCN(C)C3)cc2Cc2cccc(c2)C1 643580604 PLKMVSROCVLZTA-SANMLTNESA-N 493.692 4.216 0 40 JIAB CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)OCC3 1889082696 IHAIYOGELMKVIP-KCWXNJEJSA-N 473.617 4.463 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1ccc(F)cc1F 667644 DLFPRTXELHHNOF-UHFFFAOYSA-N 458.914 4.247 0 40 JIAB CCOc1cc(CNn2nnnc2N)cc(Br)c1OCc1ccc(Cl)cc1Cl 678632 GNXLZSCYCYRIAR-UHFFFAOYSA-N 488.173 4.046 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 885236 JEVDXTOKGLNKIH-FQEVSTJZSA-N 479.602 4.310 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1 885257 LWIMUQAOPYXMPP-FQEVSTJZSA-N 495.601 4.091 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(OC)c1 1056739 QXGWOVYALKREDH-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)c(Cl)c2)cc1 1093790 BKBSSZBFJZNKEB-UHFFFAOYSA-N 478.401 4.204 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccco3)cc2c1 1373333 BGNSJKUNTWKYBP-UHFFFAOYSA-N 468.561 4.229 0 40 JIAB C[C@@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)C1 1377337 PBGXYOAKGZOTNH-OAHLLOKOSA-N 496.658 4.363 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 2231587 ZCPXEGOKYXYPQK-LOSJGSFVSA-N 466.497 4.286 0 40 JIAB COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@H]1c1cc(Br)c(O)c(OC)c1 2365803 JMHJUXKSXQFMHE-GOSISDBHSA-N 488.334 4.078 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N=C(Nc3ccc(F)c(Cl)c3)S2)cc1 2441079 MBNFYVVBDCOVIN-KRWDZBQOSA-N 463.918 4.483 0 40 JIAB Cc1c(NC(=O)c2cc(-c3ccc(Br)cc3)on2)c(=O)n(-c2ccccc2)n1C 2465540 VDOXFOYBBGXMIT-UHFFFAOYSA-N 453.296 4.154 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1 2646340 VTRFWBUZPNZBKX-HXUWFJFHSA-N 484.618 4.454 0 40 JIAB CCOC(=O)[C@@H](CC)Sc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2 2720054 OHELCMCCTJPOEZ-CQSZACIVSA-N 455.399 4.077 0 40 JIAB O=C(c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1)N1CCN(c2ccccc2)CC1 3051976 GJJGETTYYGJXSA-UHFFFAOYSA-N 476.989 4.290 0 40 JIAB C[C@H](OC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 3250138 CEBTUZCEGRDFTQ-LBPRGKRZSA-N 478.357 4.417 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2C)cc1 3268988 NYPDUBPOLYASSB-UHFFFAOYSA-N 459.571 4.420 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1cc(Cl)cc(Cl)c1 3372539 XDSKZYOMLWYEOZ-UHFFFAOYSA-N 493.368 4.267 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCc3ccccc3)cc2c1 6197732 BQBQFHDORPQOTR-UHFFFAOYSA-N 450.652 4.309 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6301936 ZCTBLTHOKBXNOG-SSOJOUAXSA-N 472.593 4.010 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 8755760 KXZKCANLCJRGQP-CCLHPLFOSA-N 463.578 4.115 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791604 FQVNLDHNHVWMJG-PGGLYYJASA-N 486.616 4.083 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810350 VWTDSIJUVLRTPD-UHFFFAOYSA-N 462.930 4.261 0 40 JIAB O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 8828019 PHFHLKYFMSQASY-CVEARBPZSA-N 475.286 4.080 0 40 JIAB O=C1C(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N1CCc1cccs1 8920248 PUHQXTKHVWKODA-UHFFFAOYSA-N 456.527 4.134 0 40 JIAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(C(=O)O)c1OC 9033273 XRPQLPMHAJMQSR-BVZFJXPGSA-N 474.469 4.373 0 40 JIAB biogenic COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccco3)c3cc(Br)ccc32)cc1OC 9190676 VGAVLWCSTIYHOW-QHCPKHFHSA-N 486.318 4.067 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)C2)cc1 9198798 CJBICQLTNKXJBK-SFHVURJKSA-N 496.614 4.111 0 40 JIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9219568 CWRDWLOKKWHQSK-SFHVURJKSA-N 466.588 4.102 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9253571 ZOTVMFUFKBKGEM-IBGZPJMESA-N 451.548 4.278 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)sc2c1 9367237 WLAFCBTXRGXAEG-HUUCEWRRSA-N 459.593 4.224 0 40 JIAB CCOc1ccccc1[C@@H]1CC(c2ccc(NS(=O)(=O)CC)cc2)=NN1C(=O)c1ccco1 9382187 KGGNQGJFMJLDGH-NRFANRHFSA-N 467.547 4.431 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(N5CCOCC5)cc4)c(=O)c23)cc1C 9469363 JEIBYCAUIXIHDB-UHFFFAOYSA-N 474.586 4.217 0 40 JIAB CCOc1cc(C(=O)Nc2nnc(-c3ccc(OC)cc3OC)o2)cc(OCC)c1OCC 9471865 JOOLUGWSLDCRKB-UHFFFAOYSA-N 457.483 4.202 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9497054 NMBJTRLGOQMOAM-NDEPHWFRSA-N 455.558 4.088 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)NCc3ccccc3Cl)o2)cc1 9518584 BTNHUGOGVPTJKA-UHFFFAOYSA-N 472.998 4.359 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(OC)c(OC)c2)c1 9670362 QIWMOZXRVKCQSB-UHFFFAOYSA-N 470.547 4.180 0 40 JIAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9798276 QRRYFCVSWCPYEB-UHFFFAOYSA-N 475.980 4.039 0 40 JIAB CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cc(Cl)ccc2C)c(=O)n3Cc2cccc(C)c2)C1 9830550 LJCWKTLQTXPQFR-UHFFFAOYSA-N 494.016 4.437 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3cccc(OC)c3)n2)cc1 9948488 SGPWOTDYFXFKBM-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1 9963997 GNDLBFWBPZHCTE-UHFFFAOYSA-N 451.548 4.419 0 40 JIAB COCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(F)cc1 10059680 LFUHPNDMDSDNHW-FQEVSTJZSA-N 454.527 4.188 0 40 JIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10216755 JUSQRCRDFXHFGN-KRWDZBQOSA-N 452.551 4.357 0 40 JIAB C[C@@H](C(=O)NCCSCc1ccccc1F)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 10281764 OMQWYFUYVFBUME-ZDUSSCGKSA-N 479.426 4.337 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 10333079 PMVSFKPGMVGWEZ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 10335901 RHTUGCSOVCRDSQ-HNNXBMFYSA-N 486.375 4.010 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SC[C@@H](O)c3ccccc3)nc2c1 10346284 HLYAWAWWCIQZTJ-HSZRJFAPSA-N 460.555 4.252 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 10441379 WRKFGIKFDOQFBP-QHCPKHFHSA-N 450.516 4.483 0 40 JIAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)n2C 11726375 BSTMNWMFSMZDKE-OCEACIFDSA-N 493.610 4.131 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cccc(C(F)(F)F)c3)cc2)C1 12648728 WHAPVFKOWJPVDS-HOTGVXAUSA-N 483.508 4.412 0 40 JIAB CCc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)cc1 12737729 MXFXADCTADIGRP-JOCHJYFZSA-N 478.593 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4ccccc4c3)CC2)cc1OC 12822206 ORMJANFVVSHDKF-GOSISDBHSA-N 482.602 4.135 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccccc2OC)C[C@H]3C(F)(F)F)cc1 12849293 HQOMIMZMWASFSP-ICSRJNTNSA-N 460.456 4.491 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cccnc1 13023656 FLSPTGMVUXNENF-SANMLTNESA-N 484.604 4.468 0 40 JIAB CCc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1 13027467 PXAMTQBCJTVFHV-UHFFFAOYSA-N 450.583 4.235 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1F 13031390 OFIVUKIHXNJKSR-RUZDIDTESA-N 477.540 4.409 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498629 QWOQBMSGBFZEMH-UPVQGACJSA-N 480.613 4.017 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500730 OSHLAGXWYLTDRF-RBBKRZOGSA-N 452.603 4.100 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713833 GJMCNRJKALKVSY-HSZRJFAPSA-N 471.623 4.195 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)N[C@H](c2ccc(OC)cc2)C2CC2)cc1 14109407 JEVFJBOPGZLWPD-SBUREZEXSA-N 459.612 4.237 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccccc1C(=O)NCc1ccco1 14252217 GKSYWXXNMLXSRA-UHFFFAOYSA-N 454.482 4.458 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(F)c(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2 14868358 RREOIAMEULEPLO-OAQYLSRUSA-N 460.502 4.397 0 40 JIAB CCOC(=O)c1ccc(C)c(CNC(=O)CSc2cc(C)c3c(OC)ccc(OC)c3n2)c1 15108464 VGHTULPJRKPNQK-UHFFFAOYSA-N 468.575 4.454 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccccc1Br 16449290 NUHNIANEQSSUCG-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1C(F)(F)F 16634670 KHPVIWZKRNJHDC-UHFFFAOYSA-N 459.472 4.017 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)cc1 17167304 ZABYFYUSYLIUJS-UHFFFAOYSA-N 474.586 4.323 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccc(OC)cc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936053 QEYKJSNAWZLSHG-HSZRJFAPSA-N 484.574 4.103 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)c2C)cc1 20036523 QPJIJYIDHNKVDB-UHFFFAOYSA-N 463.559 4.483 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc4ccccc4c3)cc2)n1 20493745 DHWCUAAUTLGMGU-GOSISDBHSA-N 476.558 4.453 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 20574039 CAPVSWLEMLLTFA-RUZDIDTESA-N 461.518 4.052 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)no2)cc1C 21786379 QMDUIEDUMMOVLH-IBGZPJMESA-N 458.967 4.441 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCc1nc2ccccc2c(=O)n1C1CC1 22230169 BZWVNCGZIOYBCF-UHFFFAOYSA-N 460.486 4.330 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCN(CCOc2ccc(Cl)cc2)CC1 22914365 BRECMCHEJQHIPY-QGZVFWFLSA-N 466.409 4.334 0 40 JIAB O=C(Nc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1)[C@@H]1CCCO1 22964164 IDBVDKIQPIOQLS-FQEVSTJZSA-N 466.925 4.312 0 40 JIAB COc1ccc(C2=NN(C(=O)CNc3cccc(-c4nnnn4C4CC4)c3)[C@H](c3ccco3)C2)cc1 25046993 CRQAPCRSFOBODD-QHCPKHFHSA-N 483.532 4.066 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)c(O)n2)sc2c1CCC2 27526207 XVOSIJVEOJJIDE-UHFFFAOYSA-N 490.994 4.355 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccc(C)o2)c(C(=O)Nc2ccccc2)n1 27582880 XIBDLBZXZROIGE-UHFFFAOYSA-N 480.546 4.224 0 40 JIAB CC(C)(C)c1nc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)no1 28007528 XVPPKZNHJGZROZ-UHFFFAOYSA-N 474.546 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)c(C)c1 28049150 UUKOTWKVOYYAHP-UHFFFAOYSA-N 453.589 4.446 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1N1CCCC1=O 30756182 NYDRPHSVJYQQSV-RUZDIDTESA-N 450.560 4.198 0 40 JIAB Cc1cc(-c2ccccc2)nc2cc(OCC(=O)Nc3cc4c(cc3Br)OCCO4)nn12 32810256 NRUQBCBERBOOIU-UHFFFAOYSA-N 495.333 4.256 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2cccc(F)c2)n1C 33792308 IHWXTTGMAXGQCO-LLVKDONJSA-N 482.368 4.483 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(OC)c1)C(c1ccc(OC)cc1)=N2 35372950 ITZPXIYNLYJDDF-UHFFFAOYSA-N 466.607 4.089 0 40 JIAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1 35485294 CFQJYANOZLREKD-SVBPBHIXSA-N 466.585 4.165 0 40 JIAB biogenic O=C1C[C@H](c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)N2N=CNC2=N1 38261739 KCPCVEHOGIWCJW-OAHLLOKOSA-N 496.134 4.106 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 44880827 NTLCFBABSSGVFU-IBGZPJMESA-N 493.585 4.399 0 40 JIAB C[C@H]1Cc2cc(C(=O)N(CCCN(C)C)Cc3ccc(Cl)c(Cl)c3)ccc2N1S(C)(=O)=O 48342278 LHUBGXWHHNBXTP-INIZCTEOSA-N 498.476 4.298 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc4c(c3)CCC4)c2=O)cc1C 57427093 MTMDMXJYGAKZLJ-UHFFFAOYSA-N 459.571 4.017 0 40 JIAB COc1ccc(COC[C@H](CNC(=O)c2cc(C)oc2C)OC(=O)c2cc(C)oc2C)cc1 58358025 GXTPZBYKIXGULP-NRFANRHFSA-N 455.507 4.287 0 40 JIAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1c1cc(Br)ccc1OC 59227918 QFTVMWMGXZPINI-SFHVURJKSA-N 475.730 4.302 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2c3ccccc3[C@H](C(N)=O)C[C@H]2C)c2c[nH]c3ccccc23)cc1 62640161 RJOPHKPUZPBPFF-WVQWTBLQSA-N 496.611 4.292 0 40 JIAB COc1cc(/C=C/C(=O)NCCCC(=O)O)cc(Br)c1OCc1cccc(C)c1 62715502 MQOIZLDAJUYINO-CMDGGOBGSA-N 462.340 4.339 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1ccc2c(c1)OCO2 67207838 NPBCQXSKHNAHRR-UHFFFAOYSA-N 499.296 4.152 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)Cc2coc3cc(O)ccc23)sc2c1CCCC2 84795700 KPCFHBVSJKKYDP-CYBMUJFWSA-N 471.531 4.368 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)c2cc1C 89608945 FYJJJKLXCGCKKS-UHFFFAOYSA-N 454.592 4.040 0 40 JIAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4cccc(F)c4)cc32)n1 96156427 IXROAQXMTLOCKY-JOCHJYFZSA-N 484.535 4.115 0 40 JIAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cccs3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 100885135 KWYHBBKNDPGSTP-ZRBLBEILSA-N 495.988 4.289 0 40 JIAB CCOc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 113946126 UHJLBTSMJMUQGK-QHCPKHFHSA-N 486.977 4.011 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 216438182 HSPIOOMGRIZPIB-UHFFFAOYSA-N 479.602 4.197 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 223244350 WELQOMXYMGQTBB-DLBZAZTESA-N 461.400 4.332 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223275610 WSKBEDMPOXNLKC-IBGZPJMESA-N 467.393 4.497 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223329722 VCJKSLANMZBFMK-OFAXGOBFSA-N 463.559 4.280 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccccc2Cl)s1)c1ccccc1Cl 223332583 XXWPBPZOVOBZJL-UHFFFAOYSA-N 471.391 4.008 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2cccc(C)c2)cc1 223544802 CNBMJPUZPAFJSV-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 223609069 GPPOGDBCIURVGC-UHFFFAOYSA-N 490.984 4.350 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 223982391 YWHLPRWOMOAHRQ-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 224175425 DYLBHUDVPXWFFS-CYBMUJFWSA-N 479.813 4.305 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)Oc2ccc(Cl)cc21 224478834 GSLZFZZUPOGYBI-NRFANRHFSA-N 456.907 4.405 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O 224662752 XBCSXFWBMRLJAC-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CN(c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)S(=O)(=O)c1ccccc1 224817159 HIBKIJXDALIINH-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCCN1CCOCC1 225012212 UCAMZTXWEYIDAE-DQEYMECFSA-N 467.683 4.137 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225664292 RKJIYGIHVAREBJ-GCJKJVERSA-N 456.558 4.252 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 225722642 YESBZFMJAVKZQZ-SFHVURJKSA-N 486.565 4.224 0 40 JIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)n2)cc1 225832099 BSUATGNEAKXUNE-UHFFFAOYSA-N 465.579 4.248 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917842 RIGVWZDCAVNOTI-LJQANCHMSA-N 492.649 4.296 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CC1)CN(CCc1ccccc1)C(=O)O2 257221745 DQIWTIXKSCRDGK-MUUNZHRXSA-N 472.589 4.300 0 40 JIAB Cc1cc(Nc2cc([C@@H]3CCCN3C(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)nc(C)n2)[nH]n1 257289765 QACCZMMGMRTLQX-RBUKOAKNSA-N 469.590 4.013 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@H](CC(C)C)c2ccc(OC)cc2)S(C)(=O)=O)cc1 260458066 WUPAPYAWTQBZSU-WZONZLPQSA-N 462.612 4.152 0 40 JIAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260816644 YAAPNRKZODTRPF-PMACEKPBSA-N 453.004 4.469 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)c3ccccc3)C2)cc1 260897481 IQMUZYVBGXCRFE-NRFANRHFSA-N 462.571 4.265 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2OC)CC1 408558749 KFQXAIUNHIFZBK-UHFFFAOYSA-N 487.405 4.440 0 40 JIAB O=C(Nc1ccc(F)cc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408597672 VSROEIUGTJKZIW-HXUWFJFHSA-N 495.345 4.256 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21 408606471 MCPONPNPNNMHFR-UHFFFAOYSA-N 494.866 4.124 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1Cl 408646057 OFXHCHNXEQHBRE-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1Cl 408646393 OUEOGZITXVPJPF-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)CC1=O 408657342 JODBZKDMWNEMCG-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408666182 GKQRZWDQKHOWGE-UHFFFAOYSA-N 486.830 4.046 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccco1)c1cc(Cl)ccc1Cl 408702966 LCSQNRLUGQFCEU-UHFFFAOYSA-N 465.424 4.182 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(N3CCCCCC3)o2)C1=O)N1CCN(c2ccccc2)CC1 409009171 BUSJQKDETDSSKN-RELWKKBWSA-N 494.617 4.045 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2ccccc2)c(C)c1 409060965 XKDVGWXOAGYXAQ-UHFFFAOYSA-N 450.604 4.162 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1F 409146559 TZEQJQADAVWXIS-LZYBPNLTSA-N 496.310 4.297 0 40 JIAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409344365 IUFBOEBJZCNBCM-YVLHZVERSA-N 474.336 4.083 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1 613897047 DCOZZEZLQJBYKH-QFBILLFUSA-N 486.494 4.212 0 40 JIAB Cc1ccccc1-c1cc(C(=O)NCc2nncn2-c2ccccc2)c2cnn(C(C)C)c2n1 642587284 PCLQWQBCEARGAQ-UHFFFAOYSA-N 451.534 4.498 0 40 JIAB CC(=O)N1CCCCCCCN(CC(=O)NCc2cccc(N3CCCC3=O)c2)Cc2ccccc21 643575473 IVSKHSJNNNGABA-UHFFFAOYSA-N 490.648 4.249 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CC[C@H]2CCCO2)Cc2ccccc21 643579481 BCBRCMVNPSRMLZ-AREMUKBSSA-N 478.637 4.018 0 40 JIAB C[C@H](CCC(=O)N1CCCCC1)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1889004264 OTLQHJQHIAVBHM-XQXJBCCWSA-N 475.714 4.377 0 40 JIAB Cc1ccc(-c2cnc(Nc3cc(C[C@H]4COCCN(CCC(=O)O)C4)ccn3)s2)cc1 2037853938 FKFTXYJOHKZZJQ-LJQANCHMSA-N 452.580 4.223 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1 915267 VRSGVXARESJPJV-UHFFFAOYSA-N 487.585 4.490 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3cccc(C(C)=O)c3)cc2c1 918583 HWKSRYILNBBXOP-UHFFFAOYSA-N 468.575 4.263 0 40 JIAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1 1223045 LIDFHDFBDMXPHP-AREMUKBSSA-N 498.514 4.045 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376240 ZNFQPEQHGSZSJV-SANMLTNESA-N 483.528 4.012 0 40 JIAB COc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2n1 2394861 GABIMHWJSJMLOD-UNOMPAQXSA-N 480.343 4.397 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccc(C)c2)cc1 2655551 CZLRXTNQNSECPR-UHFFFAOYSA-N 473.558 4.081 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1 2691399 QJWCZEFCRNQLCT-UHFFFAOYSA-N 480.517 4.011 0 40 JIAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)Nc1ccc(OC(F)(F)F)cc1 2717731 WETGOPJRKVWTMK-UHFFFAOYSA-N 461.425 4.151 0 40 JIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1 2726540 VSOMNDKMDZAOHG-UHFFFAOYSA-N 499.658 4.497 0 40 JIAB C[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1C(F)(F)F)CCCC3)C(=O)NC(N)=O 3342212 UHYAUGRAODUXSI-JTQLQIEISA-N 496.536 4.020 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 3352972 ODZRBYUBWYTFLR-JOCHJYFZSA-N 485.993 4.090 0 40 JIAB O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1cc(Cl)cc(Cl)c1 3364698 QVUPVFIVSGIVLC-UWJYYQICSA-N 483.348 4.205 0 40 JIAB Cc1ccc(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)c(C)c1 3654244 BVRYSTFTLOUNIW-UHFFFAOYSA-N 453.541 4.436 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 8791816 KYNCVQJNDCGRKD-OHBSULSQSA-N 479.646 4.443 0 40 JIAB biogenic COc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1 9225504 YXFIYRWHWFTVEG-UHFFFAOYSA-N 491.519 4.417 0 40 JIAB COc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1S(=O)(=O)N1CCCC1 9245596 HYCRDCMOVBLVSU-UHFFFAOYSA-N 478.014 4.376 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9295286 NIJAXEKHMOJAJQ-PKTZIBPZSA-N 491.548 4.403 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1 9335191 NQAOHBKZFTUEKV-QHCPKHFHSA-N 474.513 4.247 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc(OCC)c1OCC 9372989 WJTYGOISHJTFLT-UHFFFAOYSA-N 457.310 4.380 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C3CC3)o2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9462674 JQUPMCPOZUXWOI-UHFFFAOYSA-N 463.563 4.127 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1 9469248 MFTVWVSMZICCMU-UHFFFAOYSA-N 490.564 4.036 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c(C)noc3C)ccc2N2CCCCC2)cc1 9492510 SGZGCIKUJQVSMH-UHFFFAOYSA-N 484.578 4.343 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1ccc(Cl)cc1F 9587638 YGQCAUXHUATDMD-UHFFFAOYSA-N 466.852 4.071 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc1 9599733 ALMVYMAYOHXUFK-KRWDZBQOSA-N 489.663 4.192 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)NCc1ccc(F)cc1 9600020 DVFWQOBQWFYOLI-UHFFFAOYSA-N 481.372 4.101 0 40 JIAB Nc1ncnc2sc3c(c12)CCN(C(=O)c1cc(-c2cccs2)nn1-c1ccccc1)C3 9713034 NCLHJOLDPTXQKY-UHFFFAOYSA-N 458.572 4.386 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)C1=O 9778716 ULCGKCCVVLWIPC-RBJSKKJNSA-N 455.558 4.334 0 40 JIAB CC(C)OCCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)ccc2c1=O 9779358 JGZDSAWQJNNEMZ-UHFFFAOYSA-N 471.966 4.211 0 40 JIAB O=C(CCCC(=O)N1CCN(c2ccccn2)CC1)Nc1ccc(OCCc2ccccc2)cc1 9907245 BTSSWZYMBLRSNQ-UHFFFAOYSA-N 472.589 4.161 0 40 JIAB COc1ccc(C)cc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9918913 SNDNAUGCMSNFKC-UHFFFAOYSA-N 472.994 4.408 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CC(C)C)cc1 9934105 SCQOVSZGGPOAKT-JOCHJYFZSA-N 453.539 4.306 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1nn(-c3ccccc3)c(=O)c3ccccc13)CC2 9950122 OQWHOBCZNJXEAJ-UHFFFAOYSA-N 469.541 4.382 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2)c2ccccc23)c1 10272448 HBHSBFMEVOAZOT-AREMUKBSSA-N 457.555 4.222 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 10334113 NFWLSJXOHZROMX-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@@H]1c1cccc(OC)c1OC(C)C 10354880 VTKFUGJRTLQTLL-OAQYLSRUSA-N 456.564 4.374 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 12552679 WVUMKVHNAWWDQD-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3cccc(Cl)c3)ccc2Cl)C[C@@H](C)O1 12568686 RSODCQMXZRXBFN-GASCZTMLSA-N 471.406 4.064 0 40 JIAB CC(C)Cn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccccc1F 12774155 UWKQDYOUDCGYIY-UHFFFAOYSA-N 490.626 4.053 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2)c(OC)c1 12863316 OUXKXZFODUIDPI-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB CCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)ccc12 13060935 RTMVRYWWMDIIIO-UHFFFAOYSA-N 498.601 4.246 0 40 JIAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 13500380 LSHSIEAWUKBUFE-LADGPHEKSA-N 464.614 4.316 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13501167 MTRVWGBLCDBVGB-UPVQGACJSA-N 464.614 4.288 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1 13506870 MJGSHJBVNVFKBT-VWLOTQADSA-N 477.536 4.290 0 40 JIAB C[C@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@H]3C1=O 13770038 WKGYIJPAKTYYHC-UWDRIRIBSA-N 468.347 4.036 0 40 JIAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cn3ccccc3n2)c1 14083480 DNEAXJAEYOOEAJ-SFHVURJKSA-N 497.020 4.217 0 40 JIAB Cc1csc(-c2ccc(OCC(=O)NCC(=O)Nc3ccc(Br)cc3C)cc2)n1 14124169 UKLDITVISWFEFI-UHFFFAOYSA-N 474.380 4.323 0 40 JIAB CC(C)COc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 14273765 OXQUVMLKSHTYOP-UHFFFAOYSA-N 487.494 4.254 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C)N1C(=O)COc2ccccc21 15019022 SCBMDQPULFOITF-CYBMUJFWSA-N 491.495 4.051 0 40 JIAB Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nc(C)n2)cc1 15672638 MXFRAQXZIXCGGL-DMDYGQEQSA-N 469.633 4.434 0 40 JIAB biogenic,in-vitro COc1cc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccco2)cc(OC)c1OC 15952304 BFTYJUNPPDVAFH-QHCPKHFHSA-N 461.474 4.147 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cn1)c1cc(Cl)ccc1Cl 16384811 YJDLPUVHAGDLGA-UHFFFAOYSA-N 452.104 4.120 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(Br)c2)sc(C(=O)OC)c1C 16683004 ZLSRSKUIXGNMJS-UHFFFAOYSA-N 456.314 4.043 0 40 JIAB Cc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nccn3n2)cc1 17051494 CWCPMSUZHVXCMI-UHFFFAOYSA-N 461.566 4.285 0 40 JIAB COc1ccc(-c2nc(COC(=O)C3CCN(C(=O)c4cccs4)CC3)cs2)cc1OC 17134573 PEVSJCSWMRMIQN-UHFFFAOYSA-N 472.588 4.484 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4ccc(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19221843 XFQWVSRYEVYHMA-VWLOTQADSA-N 485.636 4.106 0 40 JIAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 20720355 ANWBYDCHSHBVEQ-QFIPXVFZSA-N 479.623 4.488 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2cnc3c(cnn3C)c2=O)c2nc(-c3ccc(F)cc3)cs2)c1 21315611 GJOVEFXATSDADM-UHFFFAOYSA-N 488.548 4.374 0 40 JIAB COCCCn1c(SCc2nc(-c3cccc(Cl)c3)no2)nc2cc3c(cc2c1=O)OCO3 21708741 WSBXPCMYZWSEBA-UHFFFAOYSA-N 486.937 4.157 0 40 JIAB COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 22079600 MPCNKEWYGAOUIV-NRFANRHFSA-N 465.497 4.091 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233248 PJDRZILLHMSNSQ-UHFFFAOYSA-N 488.993 4.010 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4)cc3)CC2)cc1 22565607 LVAVVGBLJYSSBA-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB Cc1nc(C2CC2)nc2sc(C(=O)NCc3ccccc3S(=O)(=O)N3CCCCC3)c(C)c12 22992188 CDRFQYHVRGTJIB-UHFFFAOYSA-N 484.647 4.290 0 40 JIAB COc1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cc(Cl)c1OCCC(C)C 23011768 NJSSSADFXROUEY-UHFFFAOYSA-N 490.000 4.297 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc3c4c([nH]c23)CCCCC4)N2CCOCC2)cc1OC 24773796 IOWMVPYMLUNYEP-XMMPIXPASA-N 477.605 4.257 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 27756179 RLERWAHUUXHPGM-HXUWFJFHSA-N 483.586 4.028 0 40 JIAB COc1cc(-c2nnc(SCC(=O)C(C)(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC 30947843 ZEAREHZZVZAAQG-UHFFFAOYSA-N 485.562 4.396 0 40 JIAB CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32096307 OZKYNSLINDNIKP-JOCHJYFZSA-N 478.549 4.099 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Br 32125456 JNSHPUOXAXVNKZ-UHFFFAOYSA-N 496.452 4.404 0 40 JIAB O=c1nc(-c2ccccc2)c2nc(N3CCOCC3)sc2n1Cc1cccc(C(F)(F)F)c1 32615580 PRHWMNVJFHQYND-UHFFFAOYSA-N 472.492 4.424 0 40 JIAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1 32640730 MIOIKIUWRZENOG-WMZOPIPTSA-N 469.401 4.172 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 40071952 LPLSOMANBYZMPB-IBVKSMDESA-N 474.586 4.349 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)N(C)C)cc1 40323037 STNJFJMKUKFNFC-LJQANCHMSA-N 491.407 4.216 0 40 JIAB CC(C)CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(Cc3cccc(Cl)c3)c2=O)cc1 45900210 VDECXEUBGDGAHT-UHFFFAOYSA-N 475.976 4.169 0 40 JIAB COc1ccc(OC)c(CN(c2cnn(C)c2)S(=O)(=O)N(CCC(C)C)CCC(C)C)c1 48343485 AAKFPSVMQQUFTR-UHFFFAOYSA-N 466.648 4.083 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3[nH]ncc3c2=O)cc1Cl 51316570 XWRGRNOKTNOGQX-UHFFFAOYSA-N 469.954 4.118 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1OC 57254368 JMIZDLIDNDWMPQ-UHFFFAOYSA-N 490.629 4.153 0 40 JIAB CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc2ccccc2c1 58113842 YFFAFLUTXJZWDS-UHFFFAOYSA-N 452.576 4.302 0 40 JIAB C[C@@H]1CCC[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Cn2cnc3sccc3c2=O)[C@@H]1C 62582352 REUVSNANJKEVNI-GPMSIDNRSA-N 453.564 4.040 0 40 JIAB COc1ccc2cc([C@@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 95474470 BKEHFQLCTYRNQS-KUHUBIRLSA-N 454.552 4.043 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1 95479435 XQAJDNZPJDELPV-STRYNQHUSA-N 495.623 4.463 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc(OC)c1OC 96115046 QTVVIOJUMPIOKO-PXDATVDWSA-N 473.481 4.350 0 40 JIAB biogenic CN(C)c1ccc(C2=NN(C(=O)CCCC(=O)O)[C@@H](c3ccc(Br)cc3)C2)cc1 97104976 JAMZTJFKNVHMIA-HXUWFJFHSA-N 458.356 4.448 0 40 JIAB COC(=O)c1ccc(NC(=S)N2[C@@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1 100433971 MLSPQZRRDLBOKZ-XFXGWILTSA-N 496.677 4.433 0 40 JIAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 100909479 OEWMXYGELZCKAY-SVFBPWRDSA-N 457.921 4.443 0 40 JIAB COc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@H](c4ccccc4)C3)C2=O)c(OC)c1 102338259 WKCUQDHTZAZWQM-OFVILXPXSA-N 481.552 4.465 0 40 JIAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 103535735 CDVYKAWKMMLYKS-TZIWHRDSSA-N 464.294 4.371 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223367731 IEASXDURYULKMJ-DHIUTWEWSA-N 458.543 4.425 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccccc2OC)cc1 223821580 QNFUWPOHTDZOGV-UHFFFAOYSA-N 462.612 4.230 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCOc1ccccc1Cl 223824056 UBTUAOGYHAXISI-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224016600 AXTGIRYBRZZNND-LJQANCHMSA-N 470.635 4.413 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224210431 VSYFTFTUVBVYMZ-KRWDZBQOSA-N 485.433 4.039 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](c3ccccc3)c3cccc(C)c3)s2)c1 224474716 WSPNPHSCUVEHTF-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)c1cccc(Cl)c1 224686292 UNIRDGPNNCTXAT-UHFFFAOYSA-N 478.058 4.189 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl 224952338 UMKHFJZOHBCHMO-UHFFFAOYSA-N 456.395 4.388 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 225002920 QOYAMDZJSHOYOA-FQEVSTJZSA-N 470.610 4.369 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)cc2C)cc1 225172033 OJLBKMOSVQPSDF-JWGURIENSA-N 450.560 4.340 0 40 JIAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Sc2ncccn2)cc(N2CCCC2)n1 225933573 FJDNYTXTUPONEE-UHFFFAOYSA-N 458.016 4.158 0 40 JIAB CC(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 257212157 CCDLCXZURMMPBN-QHCPKHFHSA-N 466.585 4.244 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2cnn(C)c2)CC[C@@H]1Oc1cccc(Cl)c1 257260267 LCBPXXLIDZFQKL-RDPSFJRHSA-N 480.996 4.032 0 40 JIAB CC(C)c1ncc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cn1 257320551 VXIKWGJHDGHERC-BIAIKVISSA-N 479.577 4.369 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408557341 MUHSYQISHAMRKC-UHFFFAOYSA-N 472.950 4.118 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 408619700 IOWGZDNHRIUZAD-GFCCVEGCSA-N 464.893 4.371 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)cc1 408665731 WRNINBSHAXJZEI-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)cc1 408670077 XARBKVVDKVHAKB-OZTAZYLFSA-N 486.568 4.309 0 40 JIAB COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409015371 RTQLGITXKVVQTN-OVCLIPMQSA-N 484.119 4.452 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)c1 409105764 OLJZUAYDVQFERK-XDHOZWIPSA-N 473.514 4.147 0 40 JIAB CCOCCCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409311915 CVVGTTPGOLUKBR-UHFFFAOYSA-N 473.422 4.036 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 409341845 FWGNSXCDNBJWRJ-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB Cc1cc(C)cc(-c2cc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)n[nH]2)c1 512544798 JVZKGOMFAWANCS-UHFFFAOYSA-N 484.486 4.005 0 40 JIAB Cc1nccn1CCCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1 585271621 BCCQNWYYPDQBIH-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB O=C1Nc2cc(Cl)ccc2[C@H]1C1CCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)CC1 589589201 MWQWRIPMCQQGNC-XMMPIXPASA-N 490.991 4.364 0 40 JIAB COc1ccc(-n2nnc(C(=O)N3CCOCCOc4ccccc4Cc4cccc(c4)C3)c2C)cc1 643563156 WNMIASHNMUKYII-UHFFFAOYSA-N 498.583 4.227 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C[C@H]3CCCCO3)Cc3ccccc31)N2CC 643578558 YLLDQGCVBDKOJX-TZRRMPRUSA-N 455.643 4.364 0 40 JIAB CCN(CC)CC(=O)N1Cc2ccccc2N(C(C)=O)CC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643588227 CFPYQUFEVNLEPN-RRPNLBNLSA-N 476.665 4.147 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 638155 PGPGWTHCUMQIMX-IBGZPJMESA-N 497.592 4.496 0 40 JIAB Cc1cc(O)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)cc1C 678696 IQHOIWQTBSHSSC-UHFFFAOYSA-N 460.724 4.394 0 40 JIAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 1247801 NRLWNLRENGDLEJ-CXAGYDPISA-N 474.604 4.207 0 40 JIAB CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1254785 QNZHXBRLRSFJKR-INIZCTEOSA-N 456.593 4.313 0 40 JIAB CCOC(=O)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1260410 UOMKVPZFYSWHHY-QGZVFWFLSA-N 498.630 4.156 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 2619538 QBBDLFLGFTYGRR-UHFFFAOYSA-N 473.554 4.255 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3 3281711 GFJJHTWZFYDKJB-UHFFFAOYSA-N 451.520 4.206 0 40 JIAB COc1cc(/C=C2/N=C(c3ccccc3I)OC2=O)ccc1OC(F)F 3338155 LBIVFDPPEJLORZ-MDWZMJQESA-N 471.197 4.246 0 40 JIAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)NCc1ccco1 3363542 DAIBOLJVMLKAJO-HRAATJIYSA-N 462.531 4.170 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)N/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21 3368092 MPOYCGZVTYFMFI-PTMWEUFISA-N 460.917 4.242 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)c1 3427372 XWGOCFFOVKXIKB-UHFFFAOYSA-N 470.598 4.135 0 40 JIAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C4CCCCC4)c(=O)n2C3)cc1 4277690 UPHYPDCWVWESOL-GHTZIAJQSA-N 476.577 4.221 0 40 JIAB biogenic,in-vitro C[C@@H]1[C@@H](c2ccccc2)OCCN1C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 4774102 SBSLEILIJQINBR-GCJKJVERSA-N 459.637 4.020 0 40 JIAB O=C(COc1ccc(Br)cc1Br)N1CCN(c2ccc(F)cc2)CC1 8450560 XBIRPKGMXGPYKH-UHFFFAOYSA-N 472.152 4.078 0 40 JIAB COc1ccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1OC 8609087 NGAFVHHCTOBADR-UHFFFAOYSA-N 463.921 4.051 0 40 JIAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC 8869545 MCWTZJZDTGDKPN-QHCPKHFHSA-N 451.519 4.481 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9096977 JMAWCKSUCYGBAH-UHFFFAOYSA-N 463.865 4.024 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCC(=O)c1c[nH]c2ccccc12 9127989 KZRIYMYZWKBCQU-FQEVSTJZSA-N 457.324 4.111 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1F 9254530 RXRIVKLRPHYBJB-UHFFFAOYSA-N 456.539 4.240 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nnc2-c2c[nH]c3ccccc23)c1 9491473 AQTCZYSZXUVVIL-ROUUACIJSA-N 461.591 4.452 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nnc(Cc3ccccc3)s2)c1 9584163 PRISCLZKGYXBNN-UHFFFAOYSA-N 464.572 4.206 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(N(C)Cc3nc4ccsc4c(=O)[nH]3)c2c1C 9949935 RZNUGPLVDUGGFF-UHFFFAOYSA-N 468.652 4.474 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(C)=O)CC1 10010412 XSBAYCKQAXLRKL-UHFFFAOYSA-N 480.790 4.340 0 40 JIAB Cc1cccc(CSCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10333738 BPKHOCHDVVWODL-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691953 WORRTYSYCJJUSS-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2cccs2)c1 12478729 AYRGDMVTUNFXCQ-QFIPXVFZSA-N 492.605 4.301 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)N3CCN(C)CC3)nnc2-c2ccc(Cl)cc2)cc1 12528185 XHIXMUBZQHRJJY-QGZVFWFLSA-N 456.015 4.151 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 12547511 YFVUSIRSJULZKG-GOSISDBHSA-N 460.606 4.066 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1Cl 12757454 YSTUZEYIXNLTLR-HXUWFJFHSA-N 484.449 4.201 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)CSc2ccc(Br)cc2C)cc1 12823030 OVXFRWVLKLXLSK-CYBMUJFWSA-N 465.369 4.378 0 40 JIAB COc1cc(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C(C)C)cc(OC)c1OC 12823640 HOEYOSZYAORCEB-UHFFFAOYSA-N 459.930 4.396 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc3nc(CC)c(CC)nc3c2)cc1OCC 12867682 UXWGCQMAOHZKIN-UHFFFAOYSA-N 464.566 4.263 0 40 JIAB COc1cc([C@@H]2CN3C(=O)CN(C(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12875683 HFYOKIUYDALFIO-MMTVBGGISA-N 475.589 4.404 0 40 JIAB biogenic CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024478 DYBQZJTXAJLHPN-VWLOTQADSA-N 489.576 4.108 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(-c2ccccc2F)o1 13029881 IICITZKLYNOUES-FMIVXFBMSA-N 450.466 4.357 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1nnc(-c2ccc(F)cc2)o1 14094916 VVVYXQFKQNTKJX-INIZCTEOSA-N 466.542 4.205 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 14492707 AXABZUCEBGFPLD-KBPBESRZSA-N 457.379 4.352 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)cc(C(=O)OCC)c1 14814593 YMDFSDZRSFPEEB-UHFFFAOYSA-N 476.489 4.142 0 40 JIAB CCc1c(O)nc(SCC(=O)Nc2ccc(Br)cc2)n(-c2ccc(C)cc2)c1=O 15899892 LLXJSAOMNVNVBM-UHFFFAOYSA-N 474.380 4.302 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3ccccc3)C(=O)O)ccc12 16043050 XKWILXCQJFNUJH-XMMPIXPASA-N 485.536 4.192 0 40 JIAB biogenic Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)COc4ccccc4C)ncnc32)c(C)c1 17026087 SJDPYVGUZVIJHI-UHFFFAOYSA-N 467.533 4.252 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(NC(C)=O)cc1 19929352 UJRXNHZSDXDFSX-UHFFFAOYSA-N 474.384 4.417 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(SC)cc2)cc1C 20015636 OGUAAHKDLBMXSV-QGZVFWFLSA-N 450.626 4.004 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3C)cc2)cc1 20104570 MQRUWHWXCBQUOY-UHFFFAOYSA-N 474.586 4.244 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20236259 HAYZBGCQNNRBCP-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20460209 FBVIFRITLKMHJA-GOSISDBHSA-N 493.467 4.485 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3c(F)cccc3F)cc2)S(C)(=O)=O)cc1 22231670 XYPCQGWVGCBCOS-UHFFFAOYSA-N 460.502 4.257 0 40 JIAB COc1cc(OC)cc([C@H](NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c2nccn2C)c1 22470571 LTESORBRGBSUII-GIPLCNRYSA-N 471.561 4.159 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nnc12 23633353 ZBTTZBAGAJFGJH-INIZCTEOSA-N 480.553 4.432 0 40 JIAB O=C(NCCSCc1ccccc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 23743805 MLHGYVLCXIJCHR-UHFFFAOYSA-N 498.626 4.312 0 40 JIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)c12 25170579 CPGLQQSVCIFYRS-UHFFFAOYSA-N 464.957 4.194 0 40 JIAB COCCCn1c(SCCCOc2cc(C)ccc2C)nc2cc(C(=O)OC)ccc2c1=O 26565814 MUFVMTCHZLYNSV-UHFFFAOYSA-N 470.591 4.398 0 40 JIAB Cc1cc(C(=O)COC(=O)c2csc(-c3cccc(Cl)c3)n2)c(C)n1[C@H]1CCS(=O)(=O)C1 26681982 GKNXVUQXVYKOSC-KRWDZBQOSA-N 493.006 4.281 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(Cl)c1 28208202 BGNFICIRBPZYHN-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(Cl)cc2)cc1 30872604 YIRQWNUDMLTNFT-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB Cc1cccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1 32641185 JYQLZVNUZPIBQK-AEFFLSMTSA-N 469.401 4.172 0 40 JIAB NS(=O)(=O)c1ccc(-c2ccc(CNC(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)o2)cc1 32809856 RCPXLMRBFJVSSG-UHFFFAOYSA-N 485.949 4.151 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)c1C 34675275 LGEFROAVRYLMSX-UHFFFAOYSA-N 479.584 4.310 0 40 JIAB C[C@H](c1nc(-c2cccnc2)no1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 35279119 INRLVEVPSFBDKF-LJQANCHMSA-N 481.622 4.247 0 40 JIAB C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 36351151 LNSJAZRZPVZHJP-NHCICSSKSA-N 476.664 4.112 0 40 JIAB O=C(COC(=O)c1cccc(OCc2ccc(F)cc2)c1)Nc1cccc(N2CCCC2=O)c1 45642886 IEZOKDBVMIRBNQ-UHFFFAOYSA-N 462.477 4.327 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270876 SZVLWVRDQRLDQO-SFTDATJTSA-N 475.511 4.029 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)s2)C1=O 58300299 SAEFSPPVRKUADH-FQEVSTJZSA-N 464.385 4.348 0 40 JIAB Cc1cc(C)n(Cc2cccc(CNC(=O)C[C@@](O)(c3nc4ccccc4o3)C(F)(F)F)c2)n1 58378350 UGSDWZVZOFAKFP-HSZRJFAPSA-N 472.467 4.146 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1OC 58864998 BKJNIMNBTVODCE-CRCYZHLCSA-N 496.588 4.042 0 40 JIAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C 61997558 XJBYWFYXIAOOJI-ZYLZKWKXSA-N 479.448 4.400 0 40 JIAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccccc1CN1CCC[C@H]1C(N)=O 62626385 HKMWDOLBEVBOMT-FQEVSTJZSA-N 485.009 4.386 0 40 JIAB CCc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)cc1 64948518 IHAWEUONGNZADR-UHFFFAOYSA-N 453.520 4.042 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291179 VJYCSXMMGNPDPH-UHFFFAOYSA-N 489.553 4.221 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1Cl 67318569 JQWKBJRLXGRMIX-UHFFFAOYSA-N 487.903 4.414 0 40 JIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cccc(Br)c2)CCO1 96117365 VSTPKGBYSHFQLM-CZUORRHYSA-N 452.374 4.256 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1 100183352 GPWXIRSATWWFCX-PMAPCBKXSA-N 474.648 4.307 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 101079018 QVAXQHPOXLYNKN-UFOPBENGSA-N 463.331 4.259 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223512983 UTYIWHLNCVUMCR-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3cccc(C)c3)n2)cc1 223983089 MJYDFZAQQPPXKD-STZFKDTASA-N 474.542 4.202 0 40 JIAB COc1cccc(OCCNC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)c1 224574501 IZLGKDFZUNQTIJ-UHFFFAOYSA-N 498.988 4.083 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)cc1OCC 224668513 VWFIXDGRDLZNJQ-LJQANCHMSA-N 458.574 4.498 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl 224696037 OQTZGDPZVJYQKG-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224781119 ZEWFFMWUSRRVIL-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 224973730 SFDNKFOXUIVWAG-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 225372247 DDZJYNZEGOWACN-AREMUKBSSA-N 482.621 4.381 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1 225467988 DHPSLGFGIPPPSZ-NRPPHEFGSA-N 482.627 4.498 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225525624 BNDPYAZKEICGGC-UIOOFZCWSA-N 482.613 4.328 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)cc1 225535444 CVXGOJBQUKMYCK-RCZVLFRGSA-N 466.578 4.441 0 40 JIAB O=C(NCCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)c1cncc(O)c1 257228204 FSULTAAJVBGITL-FQEVSTJZSA-N 487.482 4.070 0 40 JIAB CCN([C@H]1CCOC2(CCN(Cc3cccc(-c4cccc(F)c4)c3)CC2)C1)S(C)(=O)=O 257267933 MJMZKXFEUYWMSS-DEOSSOPVSA-N 460.615 4.288 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)cc1 260890380 CVXGOJBQUKMYCK-DHLKQENFSA-N 466.578 4.441 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC(C)C)cc1Cl 408579284 ZFSNCVCLZLOYBG-UHFFFAOYSA-N 491.773 4.213 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408582812 FEPKMASPEOVTSW-NTKDMRAZSA-N 471.022 4.367 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(Cl)c2)cc1 408584773 UXIMBELDJSBMNT-UHFFFAOYSA-N 458.967 4.187 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)c1 408662300 XRRKRPOTGLJICV-IBGZPJMESA-N 491.927 4.359 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408665205 OPNSSWVZDRQWJU-OIBXWCBGSA-N 472.541 4.026 0 40 JIAB O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1nccs1 408669016 WRFMGDZWWNVOAX-AYJAPBJVSA-N 498.391 4.065 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408669656 XXMCEQJACRFHGH-UHFFFAOYSA-N 494.466 4.419 0 40 JIAB Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408702582 MRLIGAOPLXXDAK-UHFFFAOYSA-N 467.056 4.486 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704904 VKVZHMSUBWECBO-UHFFFAOYSA-N 465.575 4.297 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1O 408766345 CFGRTFXVHKGZKA-MGSPXPDISA-N 472.591 4.094 0 40 JIAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1 409023188 UKYWNHQMJMQTPR-UHFFFAOYSA-N 465.319 4.096 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)CC1 409114409 HFQJUZQSYCHUCD-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409360676 BVDXJLYEHHKZLX-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 409393408 WIDVLXNOMJLOGO-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl 409410543 NUENCISFKICQFU-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCn4ccnc4)c3)C2)c1 585272495 NZPLTMBAGLVQGG-RUZDIDTESA-N 455.986 4.330 0 40 JIAB Cc1ccc(Cl)c(OCC2(O)CCN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC2)c1 585283618 SOBYPJPTQXRGQW-UHFFFAOYSA-N 462.993 4.025 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc(OC)c1OC 881738 BIUQAYTWZVDIEI-UHFFFAOYSA-N 479.514 4.353 0 40 JIAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)c(OC)c4)c3n2)c1 883761 CKAYZXHHFNJVFK-UHFFFAOYSA-N 486.450 4.371 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 885275 LXNUBEAMOLLDPE-UHFFFAOYSA-N 465.575 4.465 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccccc1 925809 RWUPYXHPMUELQS-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C 1020444 FDEREWIGMNVKHB-LJQANCHMSA-N 476.510 4.493 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)ccc23)cc1 2111693 ZWZJBKQPQGHQFE-XHCCPWGMSA-N 463.530 4.001 0 40 JIAB biogenic Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 2450328 ZLTDJHBOQGFQHN-FXKZBUDASA-N 490.774 4.386 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1)c1cccs1 2626556 JZENKZILFPITPG-QFIPXVFZSA-N 476.577 4.058 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc12 2633980 INASXXKNUQQGNJ-AWEZNQCLSA-N 481.505 4.125 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1F 3239046 OOFMUIZJQBOJQJ-UHFFFAOYSA-N 478.448 4.009 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 3242172 XYMHNAMMZFSFOM-GTWFGUSFSA-N 498.579 4.426 0 40 JIAB CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(OCCOc2ccccc2Cl)c(OC)c1 3418655 CURWARBDCHISPS-JOCHJYFZSA-N 474.941 4.340 0 40 JIAB Cc1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1-c1ccccc1 3457308 JEUARUFEVXCFRL-UHFFFAOYSA-N 497.930 4.437 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)[C@@H](C)Cc2cccs2)cc1 8882113 BEXXPTLQUGZJDB-IBGZPJMESA-N 483.634 4.361 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc(OC)c1OC 8894745 YHPNJFQBHBYFNU-UHFFFAOYSA-N 495.536 4.021 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8897859 ZJWCSRABTQOTLU-UHFFFAOYSA-N 482.993 4.331 0 40 JIAB COC(=O)C1=C(C)Nc2sc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(N)c2[C@H]1c1ccncc1 9060704 DQISJQDBMXLEKG-MAFPUWOFSA-N 478.618 4.428 0 40 JIAB Cc1c(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9184329 NKVBZOXTYMOGKD-MRXNPFEDSA-N 485.945 4.014 0 40 JIAB CCOc1ccc(CC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 9203567 SEKMBXSQFSMPHY-UHFFFAOYSA-N 464.587 4.322 0 40 JIAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1ccccc1C(=O)NCc1ccco1 9219367 MQBAYSULLSYDFS-UHFFFAOYSA-N 486.366 4.051 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9345353 ZNWXLCGDCZSTCI-UIOOFZCWSA-N 496.523 4.295 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cc(OC)cc(OC)c3)scc12 9381490 WAJYWWBKPLVIAF-UHFFFAOYSA-N 497.504 4.033 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2ncnc3ccccc23)cc1 9647166 LNMXBQFSSGMEQQ-UHFFFAOYSA-N 472.570 4.342 0 40 JIAB Cc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccncc4)n3Cc3ccccc3)CC2)c1C 9731077 CDIWGBVMKZAWBU-UHFFFAOYSA-N 498.656 4.446 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(OC)cc2OC)c2sccc23)cc1 9970953 JDOAIFDUJORORZ-UHFFFAOYSA-N 495.586 4.495 0 40 JIAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccccc1Sc1ccccc1 10276106 PKZQQDGBATWXLM-QGZVFWFLSA-N 455.605 4.117 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2ccccc2c1 11666242 OGSXQQMORXPZNC-UHFFFAOYSA-N 482.565 4.393 0 40 JIAB O=C(Nc1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 11667578 ILWWPSNEGIJIKR-UHFFFAOYSA-N 471.376 4.448 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)S[C@H](C)C2 11726634 ZDBDXKFWQMUOLW-OAHLLOKOSA-N 453.589 4.068 0 40 JIAB COCCNC(=O)CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccccc1-c1ccccc1 12423948 XOESQCVHLTVIRW-LJQANCHMSA-N 492.597 4.392 0 40 JIAB CCOC(=O)c1sc2nc([C@H](C)Nc3ccc(I)cc3)[nH]c(=O)c2c1C 12521739 YRGMHZWOOXLJCP-JTQLQIEISA-N 483.331 4.247 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)c1 12535589 FZACNOKGVQFVGT-NRFANRHFSA-N 483.659 4.384 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4ccccc4F)nn32)cc1 12571214 HUFNXHDJXGLCOB-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(CC(=O)NC4CC4)CC3)c2c1-c1ccccc1 12680661 ISWXGDCETJEMOX-UHFFFAOYSA-N 484.629 4.129 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)c(N(C)C2CCCCC2)nc2ccccc21 12727749 WAEOFNPSNHAGPR-UHFFFAOYSA-N 454.958 4.466 0 40 JIAB CCOc1cc(/C=C/C(=O)N[C@@H]2CCCc3[nH]c(=O)ccc32)ccc1OCCOc1ccccc1 12729602 COMNJQYMJXURMB-MEWQITQSSA-N 474.557 4.438 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)C(C)C)c1 12790891 UDBCJWGSLHGDHB-VWNXMTODSA-N 487.666 4.109 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)N2CCN(c3ccccc3Cl)CC2)cc1 13015807 YVBRGRLJUUZLQN-VWLOTQADSA-N 470.038 4.490 0 40 JIAB COCCNC(=O)CSc1ccccc1C(=O)OCc1csc(Nc2ccc(C)cc2)n1 13038711 OZALZVQGCLHMLK-UHFFFAOYSA-N 471.604 4.407 0 40 JIAB CCCCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nnc1-c1ccc(OC)cc1 13147891 JDKKQTIYHSQYKG-IBGZPJMESA-N 453.568 4.043 0 40 JIAB CCOCCCNC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585543 VRPZEZBNQLHUIA-UHFFFAOYSA-N 496.629 4.312 0 40 JIAB CC[C@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713257 BCXKMFJNIQRLPJ-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)CC1 13880357 VBTRJNMSQFQLIO-IFDVCUOJSA-N 467.654 4.235 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 13955867 MCEOFVWJYSCFFG-YOEHRIQHSA-N 483.560 4.285 0 40 JIAB Cc1ccc(NC(=O)CCn2ncc(=O)c3ccccc32)cc1S(=O)(=O)Nc1ccccc1Cl 14129542 WVYJWLGBGALGOM-UHFFFAOYSA-N 496.976 4.188 0 40 JIAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1 14142387 FDIQCAHYWOHZSQ-MDRMPYQZSA-N 468.582 4.112 0 40 JIAB CN(CC(=O)NCCSCc1ccccc1F)CC(=O)Nc1c(Cl)cccc1Cl 14183633 WBKMSZMLSAVXMK-UHFFFAOYSA-N 458.386 4.052 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2C)c(F)c1F 14274888 CUCRFTWYFJBTMJ-UHFFFAOYSA-N 489.454 4.421 0 40 JIAB Cc1ccn2c(=O)cc(COc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)nc2c1 15865433 SQQJOHJAWFYPAT-UHFFFAOYSA-N 455.923 4.036 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 16038152 UUBOYYYPLWFROF-KEZOAJOQSA-N 485.927 4.110 0 40 JIAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)ccc1Cl 16282309 IYPQXRJLSUKSEW-UHFFFAOYSA-N 457.733 4.001 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1Br 16450338 SHPGYKYWXDOBLH-UHFFFAOYSA-N 467.385 4.078 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 16639042 BNZYLFWDYZEMRE-UHFFFAOYSA-N 482.558 4.462 0 40 JIAB Cc1ccc(Cc2nn3c(SCC(=O)c4ccc(Cl)cc4Cl)nnc3nc2O)cc1 16689807 FFRNRFXBGVFCLK-UHFFFAOYSA-N 460.346 4.406 0 40 JIAB O=C(CN1C(=O)CSc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18157561 AOTSOCJKNWPSQB-UHFFFAOYSA-N 454.555 4.294 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccc(Cl)cc1C(N)=O 19042853 PMLIMESGSSWHLK-UHFFFAOYSA-N 477.742 4.499 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1cc(Cl)cc(Cl)c1 19935309 JICOAUGDPSFZEN-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20010400 IGPZOZOUIGIMAP-NRFANRHFSA-N 466.603 4.114 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20491528 DXRFZCXACFVZLC-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCc3nnsc3Cl)c2)cc1 21602353 KPZXPVOWKSYDCN-UHFFFAOYSA-N 481.983 4.081 0 40 JIAB O[C@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22036461 OJVCHMUFIOZZTC-IBGZPJMESA-N 476.461 4.264 0 40 JIAB CCn1cc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)c(=O)c2cc(C(F)(F)F)ccc21 22236983 YGBTVLYWVZQYPL-UHFFFAOYSA-N 478.423 4.096 0 40 JIAB CN(Cc1cccc(Cl)c1)C(=O)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 22884786 MUVDZXSBLFQULC-UHFFFAOYSA-N 461.008 4.421 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1 23652131 MSPGIOUNBQWKHW-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24300389 IEWWKBUISPMPHA-UHFFFAOYSA-N 455.917 4.335 0 40 JIAB COc1cccc(-c2nc(C(=O)NCCCN3CCN(c4cccc(C)c4)CC3)cs2)c1OC 24812825 SRIOPYJDMJMESM-UHFFFAOYSA-N 480.634 4.078 0 40 JIAB Cc1cc(C)n2c(CNC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nnc2n1 24971458 DGXJPXJADFHYQT-JLHYYAGUSA-N 467.508 4.063 0 40 JIAB O=C1/C(=C\c2ccccc2OCc2ccccc2Cl)SC(=S)N1CCS(=O)(=O)O 27533476 TWWWRMPURATPAT-GZTJUZNOSA-N 469.993 4.008 0 40 JIAB COc1cccc(N2CCN([C@H](C)C(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)CC2)c1 30963673 UXKKIAOYOYTUFA-HXUWFJFHSA-N 488.588 4.105 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)cc1 33068197 HSQRFUHCGNKETC-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12 33284386 JCOXVLZQYYSMQZ-UHFFFAOYSA-N 493.520 4.028 0 40 JIAB COc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 35168678 DHRNTFTVNVZWFK-KRWDZBQOSA-N 476.813 4.182 0 40 JIAB CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 35361839 ANTSSEGIZVIIFB-DXSDXERRSA-N 492.682 4.005 0 40 JIAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 38204938 GQWPSBYZXHAMGD-UKWGHVSLSA-N 454.504 4.125 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(F)c3)no2)cc1OC 38651850 MYBABNBHYCTAGX-UHFFFAOYSA-N 475.523 4.447 0 40 JIAB COc1ccc(C)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1 39501209 RSRZJCOSGULZDP-HSZRJFAPSA-N 476.529 4.023 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(OC)cc1 44846443 RZIINCPNLSMZHI-JOCHJYFZSA-N 465.015 4.158 0 40 JIAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)o2)c1 48361866 QFPVRUHNAQOFGW-PZJWPPBQSA-N 466.607 4.137 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccccc2COc2ccccc2)CC1 57315414 VJBUYDJKEUICGA-UHFFFAOYSA-N 457.574 4.225 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2cccc(C)c2)c1=O 64791354 NJEQBSZXTZUQRX-UHFFFAOYSA-N 454.530 4.205 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 96371300 IPZVCCJDUABKDG-CQSZACIVSA-N 488.336 4.249 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 100799147 QBDDFGGAIVCOHJ-VABKMULXSA-N 464.905 4.408 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1I 101026604 GZHXOGAEXSANMA-HKBOAZHASA-N 496.304 4.342 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086803 QVKFTWBBLOQXEA-DBGUFNESSA-N 460.961 4.251 0 40 JIAB O=C(N1CCN(CCCc2nc(-c3cccs3)no2)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102116464 JNWMKKLSOCJKQG-RDNZODCXSA-N 475.058 4.453 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222674283 COIJBGBKHLZWOL-AWEZNQCLSA-N 453.366 4.107 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 222725232 ZTNOKQGRHOUIJG-HNNXBMFYSA-N 489.088 4.120 0 40 JIAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223219501 GNKJYTHTDHWVCE-HHHXNRCGSA-N 492.591 4.387 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C 223360078 XXFSASMFUHLTBS-DLBZAZTESA-N 450.576 4.298 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 223619805 LNYVKFCNJKERRD-UHFFFAOYSA-N 487.021 4.230 0 40 JIAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)Cc1cccc(Br)c1 223656610 XEHUVNPMBYSJNH-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 223774664 UVZMHRCJEBDNHH-RUZDIDTESA-N 488.584 4.133 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 224562624 PPFSODBJJURFKD-XMMPIXPASA-N 480.605 4.265 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225296913 JMWBUZOGYBZKTM-QGZVFWFLSA-N 477.011 4.039 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)c(Br)c1 225588171 UWKWSZWTELGAOP-INIZCTEOSA-N 479.390 4.471 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1sc(N)nc1C 257216432 CUNASYVIMVHABQ-ZAZYSFHNSA-N 452.624 4.039 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N(CC(=O)O)Cc2ccc(Br)cc2F)cc1 257286945 PNSWBIDIQVCAEY-UHFFFAOYSA-N 488.313 4.462 0 40 JIAB CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@H](Cc2cnc3[nH]ccc3c2)C1 257306840 SWFOWHGCKOUQKO-JOCHJYFZSA-N 452.558 4.393 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260811029 MIVSSACCNGADSD-FZKQIMNGSA-N 489.421 4.433 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1ccco1 408560825 QGZCTOXGQDZWFD-UHFFFAOYSA-N 455.319 4.082 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)CC2)cc1 408590398 HAIPKKHTOGWBLW-UHFFFAOYSA-N 466.987 4.177 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(O[C@@H](C)C(=O)NC)cc3)ccc21 408610117 UXWCPPLKXBMCKV-INIZCTEOSA-N 451.548 4.129 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCC1=O)c1ccc(Br)cc1 408647649 JOGNFWVQBDANAT-UHFFFAOYSA-N 484.133 4.145 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2C)C1 408651847 BJEJCCRYOOQEBB-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2C1=O 408662175 NEBZIRGKKVYSCV-HNNXBMFYSA-N 462.889 4.493 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)c(C)c2)cc1 408674787 HQHMGNINPYLGBW-HXUWFJFHSA-N 482.602 4.321 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408703155 PFAFHVATHLFSFR-UHFFFAOYSA-N 478.014 4.297 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 408703679 GEQOPVBSPOHDLX-SANMLTNESA-N 497.555 4.455 0 40 JIAB O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O 409006998 MMVHUPBMLHYXHM-BOPFTXTBSA-N 462.321 4.192 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 409116886 MLPRLIYFZBZTOO-FQEVSTJZSA-N 479.602 4.357 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)c1 409147708 NLKFFXJFYURVBN-QGZVFWFLSA-N 495.605 4.005 0 40 JIAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCc2ccc(F)cc2)CC1 585274104 RLDDOEUZGBXDJE-UHFFFAOYSA-N 455.357 4.309 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(NC(=O)c4ccccc4)cn3)C2)c1 1626615250 BFGVROLMIFDKQC-OAQYLSRUSA-N 456.546 4.442 0 40 JIAB O=C(Nn1c(SCC2CCCCC2)nc2ccccc2c1=O)[C@@H]1CC(=O)N(c2ccccc2)C1 2298247530 DDVOQODYVFXJIO-LJQANCHMSA-N 476.602 4.192 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)o1 905953 GGUFXAACJUYDSK-VWLOTQADSA-N 475.549 4.145 0 40 JIAB CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c(c1)oc(=O)n3C)c1ccccc12 1320760 AIBLSHNJXBPSPW-UHFFFAOYSA-N 450.472 4.343 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1339378 HBRBSDLKZSUAFA-VWLOTQADSA-N 485.569 4.172 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc32)C1 1340633 SASLWVDKRODWMJ-WOJBJXKFSA-N 476.646 4.218 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1O 2185232 MFRYZULWNWESDL-BIWBSIMWSA-N 496.588 4.042 0 40 JIAB COC(=O)c1ccc(CSc2nn3c(SCc4ccc(C(=O)OC)cc4)nnc3s2)cc1 2185962 UESBEJPJLSOOHH-UHFFFAOYSA-N 486.600 4.344 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc(=O)c2c1 2237808 ABGXBIHMENOWSN-UHFFFAOYSA-N 462.527 4.487 0 40 JIAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1Cc1ccc(F)cc1 2256339 TUJNJQAEDQEKLC-UHFFFAOYSA-N 469.476 4.013 0 40 JIAB C=CS(=O)(=O)c1ccc(N[C@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(OC)c1 2678284 IFIVJRFNLPYMJZ-GOSISDBHSA-N 477.797 4.459 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2CC(=O)Nc1ccccc1C 2693247 SUOWCOLLKSSQLY-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3292328 AURPNTYNQYWXCN-UHFFFAOYSA-N 471.542 4.163 0 40 JIAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3392245 PIFYKBIMUFMHEH-FQEVSTJZSA-N 484.643 4.043 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)cc1 6089949 RJMNFWNIPRGUKB-HXUWFJFHSA-N 481.574 4.034 0 40 JIAB CCCOc1ccc([C@H]2CN3C(=O)CN(C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC 8789103 FWBCYVKNDRAKRA-WINIVTDRSA-N 461.562 4.017 0 40 JIAB biogenic COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1OC 8810033 HXMHQQWJOMQMJS-UHFFFAOYSA-N 492.956 4.270 0 40 JIAB O=C1N(c2cccc(C(F)(F)F)c2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 8828021 UHSDMNKGMUETIA-HOTGVXAUSA-N 464.387 4.336 0 40 JIAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1 8916262 GTBTUQVXWDTSIK-LBPRGKRZSA-N 481.043 4.342 0 40 JIAB CCCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 8918131 WYNVYIRBNOAMKT-MHZLTWQESA-N 474.561 4.337 0 40 JIAB biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccc(Cl)c(Cl)c2)C(=O)[C@]31C 8918329 ITYVHKBYSUULBK-QHCPKHFHSA-N 458.345 4.126 0 40 JIAB biogenic CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 8923291 SGTUSCRTRRMAMY-QFIPXVFZSA-N 471.509 4.247 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 9113118 DQELQSBUGRFEPL-UHFFFAOYSA-N 480.605 4.498 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)COc2ncnc3sc(-c4ccccc4)cc23)c(C)c1 9124773 HDFAUUMYYFQZSR-UHFFFAOYSA-N 460.559 4.417 0 40 JIAB O=C(Nc1nnc(-c2cc3ccccc3o2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9170199 RFOLQUJNQBZOSZ-UHFFFAOYSA-N 486.937 4.176 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302411 ITWLJLWMWLRFOQ-UHFFFAOYSA-N 498.556 4.302 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1Cl 9303347 AWDPJWSEJQIVPL-ZDUSSCGKSA-N 479.031 4.151 0 40 JIAB CCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)sc2c1C 9391383 HAMDQWYXYZDENO-UHFFFAOYSA-N 481.621 4.126 0 40 JIAB O=C(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 9396692 VOGOFDKNCHHMCQ-DHZHZOJOSA-N 454.470 4.064 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N)c(Cl)c1 9447235 IWPHNNZUCUKPCK-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB COc1cccc(OCc2nnc3n2N=C(c2ccc(NC(=O)C(C)C)cc2)[C@@H](C)S3)c1 9466000 AJTCDHQETBBUOR-OAHLLOKOSA-N 451.552 4.207 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)Nc1cc(C)c(Cl)cc1OC 9514031 UROQWZPRPGEYCB-OAHLLOKOSA-N 480.034 4.290 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl 9671485 ZCPDMMGXUXAPEE-JOCHJYFZSA-N 475.932 4.208 0 40 JIAB Cc1csc2nc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)cc(=O)n12 9726664 QKUBFQNBTVXXDL-UHFFFAOYSA-N 459.000 4.191 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H]3CCCc4ccccc43)C2=O)cc1C 9782126 JLMARLMUIMBAJI-IRPSRAIASA-N 467.569 4.293 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2Cl)cc1 9882542 IREMOGOZZXBNMG-UHFFFAOYSA-N 462.999 4.182 0 40 JIAB Cc1ccc2nc(COC(=O)/C=C/c3c(C)nn(-c4ccc(F)cc4)c3Cl)cc(=O)n2c1 9962237 OEWSCNNGRGMGKY-CSKARUKUSA-N 452.873 4.046 0 40 JIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187168 PLEDMLIVLMHEAJ-AWEZNQCLSA-N 471.988 4.456 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSCc2cccc(C)c2)S(C)(=O)=O)cc1Cl 10434132 CFDXLPRGXDIAGW-UHFFFAOYSA-N 485.071 4.253 0 40 JIAB COc1cccc(CNC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 12112496 JTXTYXLNGJSZNJ-UHFFFAOYSA-N 493.610 4.327 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cnc(C)cn2)cc1 12590950 QGCWBYMKHOGPRE-AREMUKBSSA-N 480.524 4.482 0 40 JIAB O=C(C[C@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1 12623806 DABCDCRBWJMRFF-CQQQIFQOSA-N 475.517 4.427 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C 12750720 MWJZFHHWYVWVGE-MRXNPFEDSA-N 492.045 4.335 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 12782757 IZWAEEYVCFBMKM-CQSZACIVSA-N 463.365 4.018 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC(F)F 12905884 NJPVFQBHALOPRW-LLVKDONJSA-N 469.535 4.472 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c(-c3cccs3)csc2n1 13039528 ZQMZWMQELBDCMS-UHFFFAOYSA-N 456.618 4.239 0 40 JIAB COc1ccc2cc([C@@H](C)C(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)ccc2c1 13101606 HZIHVCZHAZELTO-OAQYLSRUSA-N 459.590 4.352 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 13495275 IFZYCFWZUCGFEA-RUZDIDTESA-N 479.588 4.420 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(CC)cc1 13502491 IBRXSMPOQRWSIS-AREMUKBSSA-N 473.577 4.273 0 40 JIAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)C(=S)N1CCc1ccccc1)Nc1ccc(F)cc1 13552380 NGMKQPBXZUDJCD-XMMPIXPASA-N 475.589 4.437 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 13679195 CSIBFCWCNRGZFL-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714817 QIFKPVSOLPQDLC-INIZCTEOSA-N 463.756 4.425 0 40 JIAB Cc1nn(C(=O)COc2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 15865229 LNFLWBDHLNLAHU-UHFFFAOYSA-N 481.618 4.264 0 40 JIAB COC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CCCCCC2 15953710 FESFUDJQDQRVJQ-JKSUJKDBSA-N 471.648 4.172 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 15987233 ZVZVYJAMWOYYGR-NMLBUPMWSA-N 470.356 4.487 0 40 JIAB CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 16042319 XJVKXCVFHYEUSO-GOSISDBHSA-N 455.532 4.363 0 40 JIAB biogenic O=C(C[C@@H]1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817547 ANCUXUFIDVLXJW-VQIMIIECSA-N 458.440 4.151 0 40 JIAB CCn1c(CN2CCOCC2)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21 19852473 UEQNANPNLCMJMD-UHFFFAOYSA-N 467.620 4.052 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2ccccn2)cc1 19932058 BEPWUOYQNCUCDR-RUZDIDTESA-N 486.959 4.346 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20010316 GKGOYGUCXHRPAQ-FQEVSTJZSA-N 452.576 4.072 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 20020269 GBQXKDFZNOTTAT-LJQANCHMSA-N 468.575 4.369 0 40 JIAB CCCCCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(F)cc1 20443499 SNFBQPHLJSJSBV-UHFFFAOYSA-N 455.504 4.417 0 40 JIAB Nc1nc(N2CCOCC2)nc2nc3c(c(-c4ccc(OCc5ccccc5)cc4)c12)C(=O)CCC3 20673542 OSTPOYRXVOJLCR-UHFFFAOYSA-N 481.556 4.209 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N(C)C)cc2)c1C 21763064 LTPQAAKBSMOPNA-OAQYLSRUSA-N 457.621 4.198 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1F 21797794 YGWSCQXWSMPRPV-UHFFFAOYSA-N 451.527 4.464 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C 22268119 VGJQVQFIWAASAW-XMMPIXPASA-N 470.635 4.290 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccc(OC)cc23)CC1 22573986 ZUGACHCXNXATNT-UHFFFAOYSA-N 482.602 4.418 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 23010425 GCTNXFMLICCTQR-UHFFFAOYSA-N 472.570 4.486 0 40 JIAB NC(=O)CCn1c(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)nnc1C1CC1 23364995 MYNRZIWQFQQBRP-JOCHJYFZSA-N 454.527 4.070 0 40 JIAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@@H]12 25184806 VSTDPMJSUXRNFT-RCZVLFRGSA-N 493.398 4.444 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(SCc4cc(=O)n5ccsc5n4)c23)C1 25605666 FVALNJLOAHXNHG-CQSZACIVSA-N 499.687 4.010 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc3cc(Br)ccc3o2)c1 28250263 YERBOPQUXODVLY-UHFFFAOYSA-N 481.368 4.487 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cn2nc(NC3CCCCC3)sc2=S)CC1 28706971 NMQXYRIWWZZUMM-UHFFFAOYSA-N 475.640 4.456 0 40 JIAB COc1cc(C(=O)Nc2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc(OC)c1OC 32910864 MEMQAPCRUTXYMJ-UHFFFAOYSA-N 490.434 4.400 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3csc(NCc4ccccc4)n3)c2C)no1 32945405 SAFGYYWTUOGMPR-UHFFFAOYSA-N 450.520 4.499 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3)CC2=O)cc1 33320850 OVTAAUOKSAZDRI-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35263790 QHMYORSXUNBPQD-UHFFFAOYSA-N 479.945 4.341 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 44838651 SHBHMWYNTATXSM-QGZVFWFLSA-N 465.015 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccccc2OC)cc1 44841930 XUAOCADCEZDSHA-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CS(=O)(=O)NC1CCN([C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1 57297130 DCOIJKMHWOHOTE-IBGZPJMESA-N 489.947 4.052 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57312059 OUQMRSIVBLGSJV-UHFFFAOYSA-N 460.603 4.144 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)ccc1F 67218797 PDMQIQLONJJDRC-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1cc(Cl)cc(Cl)c1 67689521 YLLGHXHZPYFTKC-UHFFFAOYSA-N 474.369 4.413 0 40 JIAB CSc1nsc(SCC(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)n1 95471394 MCGNEEZHYMUPEO-UHFFFAOYSA-N 462.544 4.399 0 40 JIAB Cc1ccc(-n2c(=O)/c(=C/c3ccc(OC(F)F)cc3)s/c2=C(/C#N)C(=O)C(C)(C)C)c(C)c1 95540965 FKBUHYACZVGYMF-HLJPWFHZSA-N 482.552 4.236 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3c(-c4ccccc4)noc3C)C2=O)cc1OC 96585611 DANCIKOGJMIQCB-XSFVSMFZSA-N 493.541 4.134 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2)cc1F 98211431 LBESFIVOYVCADZ-UHFFFAOYSA-N 482.468 4.017 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c2ccccc12 222610312 RQEHRQPOOGWSKC-UHFFFAOYSA-N 454.529 4.003 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 223211646 KOSVAZKVVCUJOP-HSZRJFAPSA-N 456.583 4.113 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21 223304276 PDGQZRJBHKAKLX-QFIPXVFZSA-N 486.634 4.221 0 40 JIAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)s1 223503600 ZBUKKQSISMYBOX-HNNXBMFYSA-N 464.613 4.028 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223917141 QTMBHKTXRXTROV-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1I 223983400 ABKQAAHQFWWFBK-UHFFFAOYSA-N 480.327 4.086 0 40 JIAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224528351 MDNSMSCMDZAJFA-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB Cc1ccccc1OCCNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 224563355 WYOBBTRSQWEJKZ-UHFFFAOYSA-N 464.587 4.489 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224760132 OZALXQXGKHMNQA-UHFFFAOYSA-N 472.538 4.370 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c(OC)c1 224798250 CLNVLGAQBUFJKG-DNQXCXABSA-N 457.559 4.462 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1Cl 225257036 OXVKVIVQMBFUHC-SFTDATJTSA-N 455.971 4.134 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCSCc3ccccc3F)ccc2n1Cc1ccccc1 225745009 CMDOHNBYYKWLFH-UHFFFAOYSA-N 488.631 4.462 0 40 JIAB COc1cc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)ccc1OCCC(C)C 254292428 VCKMKJSVJIRFPI-UHFFFAOYSA-N 455.967 4.453 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3cccc(Oc4ncccn4)c3)[C@H]1CCCC(=O)N2 257201797 AJBVONINUZMLIA-ZYVVXELTSA-N 456.546 4.154 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)nc1-c1ccc(F)cc1 257222475 DTLKUSWRXYHBKL-RDPSFJRHSA-N 473.545 4.240 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2cccc3cccnc23)C1 257259080 KWTITHZNCBROID-QFIPXVFZSA-N 453.590 4.035 0 40 JIAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)Nc3cccc(CS(N)(=O)=O)c3)c1O)OC2(C)C 257261503 LHQFEEKRUGIZHY-NIKGAXFTSA-N 458.580 4.124 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)C(C)(C)NC(=O)Cc2ccccc2)C1 257265203 LXSIHZOOCISSSB-QFIPXVFZSA-N 472.589 4.421 0 40 JIAB CC(C)Oc1ccc([C@H]2CN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CCN2C)cc1 257325105 WRMPJVMHCCRMAX-XMMPIXPASA-N 458.002 4.093 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 260772854 XCONCUDMWBOSAY-OLZOCXBDSA-N 475.394 4.043 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 260895222 JDEZJHWFCLWZSR-MRXNPFEDSA-N 466.003 4.132 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 260902874 XTJKFGWTGYXIIJ-GFCCVEGCSA-N 450.866 4.340 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408535121 URFAHZBRYKWTCM-UHFFFAOYSA-N 464.893 4.371 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)CCc3ccccc3)C2)cc1Cl 408623112 OXOIQDMAADXMNP-ICSRJNTNSA-N 479.042 4.277 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O 408648105 JOOOQAVYCNDLGC-JMVFIXPQSA-N 452.938 4.390 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408666453 PQQAOCNTRZXGKX-SFHVURJKSA-N 454.482 4.063 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C)cc1 408666616 OCQYAJPVYSOHAT-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408668914 VUQHMQPTGAFSNQ-IYBDPMFKSA-N 475.328 4.469 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 408923249 UWZLHDQOIXGODJ-VIZOYTHASA-N 452.532 4.465 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1 409028458 MWIGZJVIAJERRF-UHFFFAOYSA-N 479.602 4.276 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409082422 SHSSHSXNGDPYNP-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 409147795 NRBAZRHKKPAGMA-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)NCc1ccc(Cl)cc1Cl 409166994 HUMSVAQWRGPJHH-ZHACJKMWSA-N 465.358 4.395 0 40 JIAB O=C(NC[C@@H](O)CN1CCc2ccccc2C1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 501552334 PTYNLEYJWVUKAW-RZUJKTLLSA-N 467.613 4.002 0 40 JIAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O 514287819 CNBULOAGFXSZJG-BNUQTAQUSA-N 471.594 4.120 0 40 JIAB biogenic,in-vitro O=C(CN1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1ccc(F)cc1 585273431 OAMMHWOEFYTQLA-QFIPXVFZSA-N 455.357 4.045 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1cc(S(C)(=O)=O)ccc1C)CC2 630010216 ZODHTZSGJNGSBB-RUZDIDTESA-N 465.571 4.204 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCn2ncc3ccccc32)Cc2cc(F)c(F)cc21 643581547 TUPUERYCEDASSB-UHFFFAOYSA-N 497.590 4.202 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1cccc(F)c1)CC2 1549174392 CLTUJGLPZFCGNV-HSZRJFAPSA-N 478.568 4.073 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 687405 JTSVAFGOHNUEDK-UHFFFAOYSA-N 477.512 4.286 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914033 SBKXBHYKNXLJRT-UHFFFAOYSA-N 490.581 4.041 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 1376350 LTXNMZRKHYPEMM-HHHXNRCGSA-N 479.540 4.424 0 40 JIAB COc1cc2c(cc1OC)[C@@H]1Cc3c(cnc4nc(SCc5ccc(C)cc5)nn34)C(=O)N1CC2 1390438 IVEYFPQXRQHXLU-FQEVSTJZSA-N 487.585 4.038 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1C[C@@H](c2ccccc2)CC1=O 1440689 XJLUJDYZMMYMNP-SFHVURJKSA-N 484.961 4.306 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cc(OC)c(OC)c(OC)c2)s1 2333767 ZAEDDLBMSWPUOT-HXUWFJFHSA-N 493.541 4.291 0 40 JIAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NCCc1ccc(Cl)cc1 2660882 QRSXCNGBUJZVOA-UHFFFAOYSA-N 451.777 4.339 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3F)c3cc(OC)c(OC)cc3c2=O)cc1 2692570 LXBVCPQKYZSEJQ-UHFFFAOYSA-N 497.544 4.438 0 40 JIAB Cc1cc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)n(-c2cccc(Cl)c2)n1 3234324 XXTZDJJBPSVMMI-UHFFFAOYSA-N 477.929 4.464 0 40 JIAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3384871 PTRKWGHAGWTCOC-KRWDZBQOSA-N 498.383 4.307 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccc(OC)cc2)s1 6135541 HPAIFEDHVOXQDS-UHFFFAOYSA-N 482.591 4.096 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 8586198 FRHOJUQTGUZAIY-URXFXBBRSA-N 476.625 4.138 0 40 JIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 8776457 VPKPPSSJEXZBSN-DOJUMQAQSA-N 457.452 4.163 0 40 JIAB CCCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789620 HLHOFAJAVKWNMN-MMTVBGGISA-N 475.589 4.407 0 40 JIAB biogenic O=C(c1ccc2c(c1)OCO2)N(C[C@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1 8801938 WKPVGRNNUUPOAK-OAQYLSRUSA-N 456.583 4.188 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 9120603 AOBFNPKHAOWKJU-UHFFFAOYSA-N 494.525 4.109 0 40 JIAB C[C@H]1CSC(N(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccc(Cl)cc2)=N1 9126472 UIMYNBGYZKDELD-INIZCTEOSA-N 478.039 4.265 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3c(Cl)nc4sccn34)c2)cc1 9183567 IPCURZLPGGOSGO-UHFFFAOYSA-N 476.967 4.419 0 40 JIAB Cc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 9264836 WKOGFZOBXXJLEK-UDWIEESQSA-N 452.873 4.110 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(F)cc1)S2 9295014 QCKHXYCUWSDMPE-MOPGFXCFSA-N 461.950 4.430 0 40 JIAB COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)COc1ccccc1)CC2 9391250 FWCREBKMFNFVAZ-QHCPKHFHSA-N 451.494 4.427 0 40 JIAB O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCN(c2cccc(Cl)c2)CC1 9452116 YLOMWRCQPLJGGS-UHFFFAOYSA-N 464.997 4.205 0 40 JIAB CN1CCN(C(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3Cl)c2)CC1 9460375 UZJFYGXLVUXWAZ-UHFFFAOYSA-N 484.021 4.123 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1C 9507192 YTLUBAOHAVKTFH-UHFFFAOYSA-N 490.965 4.158 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(F)cc2)cc1 9516005 NUBLWRPKLJNFFY-UHFFFAOYSA-N 491.544 4.296 0 40 JIAB Cc1cc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)ccc1Br 9518876 QJMTWNASWFDOHB-UHFFFAOYSA-N 468.351 4.156 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@H]1c1nc2ccccc2s1 9531540 OHUMWYYTUXKCCW-UZLBHIALSA-N 473.595 4.200 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCCOc3cc(Cl)ccc3Cl)nc2c1 9588748 YCUFCCOIRNGSOI-GFCCVEGCSA-N 483.373 4.042 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@@H](C)N2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CC1 9668397 HUTLJHSTKMERRB-PIIWDFAUSA-N 494.595 4.459 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)c3ccc(OC[C@H]4CCCO4)cc3)n2)cc1)S(C)(=O)=O 9712999 KCPXRUBBPSQSNK-HXUWFJFHSA-N 487.603 4.016 0 40 JIAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc(Br)cc1 9742583 BGZBYECKOLUCEP-OAHLLOKOSA-N 492.463 4.066 0 40 JIAB O=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCc1ccccc1)N1CCCC1 9875895 QHLIUFHZXGTJQK-MHZLTWQESA-N 455.558 4.497 0 40 JIAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3cccc(Cl)c3)CC1)=N[C@@H]2c1ccc(Cl)cc1 10342434 IQTZZNLVHVNHIL-NRFANRHFSA-N 469.376 4.009 0 40 JIAB CS(=O)(=O)NCCc1ccc(C2=NN=C(Nc3ccc(Cl)cc3Cl)SC2)s1 11117995 FACQRFLNAASAIM-UHFFFAOYSA-N 463.437 4.066 0 40 JIAB COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N1CCN(c2ccccn2)CC1 12323254 UFBQPPDXLXKFJB-UHFFFAOYSA-N 469.541 4.145 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccnc2)cc1 12363549 IBNYOZFBMUUHEX-NRFANRHFSA-N 464.909 4.110 0 40 JIAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3Cl)c2=O)CC1 12414385 KMOWGSCUBRSDLU-UHFFFAOYSA-N 474.026 4.259 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(OC)c1)c1ccc(Cl)cc1 12414893 DWRHXRULUXPLAL-UHFFFAOYSA-N 494.978 4.031 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1 12483766 BHPKKEWYZFAWDO-RUZDIDTESA-N 489.503 4.141 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)cc2)cc1 12521101 QDBVDKRILFNIJA-XMMPIXPASA-N 497.617 4.436 0 40 JIAB Cc1cccc(NC(=O)CN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)c1C 12761608 NYXKFQYMYVHFFY-UHFFFAOYSA-N 450.539 4.478 0 40 JIAB Cc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12798163 NZIPYYPFJIJHOZ-IAGOWNOFSA-N 465.413 4.036 0 40 JIAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccs2)cc1 12870461 QNIXUOOJFLIHNC-QHCPKHFHSA-N 454.617 4.363 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1 12934364 DOSLWTHPJXOKKB-HNNXBMFYSA-N 455.580 4.109 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCSc4ccc(Cl)cc43)c2)C[C@@H](C)O1 12999000 LBKUTXPHIQJVLI-QEEYODRMSA-N 481.039 4.105 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024581 LTSPAZBFMVOMAB-RUZDIDTESA-N 489.576 4.108 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(Oc3ccc4c(C)cc(=O)oc4c3)c2c1C 13041730 BWTUUWNLFLIOJW-UHFFFAOYSA-N 495.557 4.216 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccc(F)cc5)c4n3)CC2)cc1 13083154 FFIZQOXGIJTWEM-UHFFFAOYSA-N 488.567 4.432 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)cc1S(=O)(=O)NC1CC1 13117973 PZLDTLKRPMMVBE-UHFFFAOYSA-N 474.966 4.322 0 40 JIAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 13506274 PGRGLZMKWBTWDQ-VWLOTQADSA-N 493.629 4.462 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)o1 13507491 AJRSNQHVXLDUBG-XMMPIXPASA-N 481.524 4.273 0 40 JIAB Cc1ccc(CCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 13612458 FKQDSTHTSJTBGO-RUZDIDTESA-N 464.587 4.009 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 13712772 HDPQYDVIPKZNNQ-FQEVSTJZSA-N 466.987 4.480 0 40 JIAB Cc1ccc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 14247106 BXEZYNRJZFXLMI-HNNXBMFYSA-N 471.406 4.122 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 14329259 ALNYFDZTDYEFPO-INIZCTEOSA-N 472.969 4.350 0 40 JIAB CCOc1ccc(NC(=O)CCc2ncc(-c3ccccc3F)o2)cc1S(=O)(=O)N1CCCC1 14779399 XPTZJVCVEMZZMO-UHFFFAOYSA-N 487.553 4.235 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)oc2c1 15831208 OJPQCEPPKWNWOS-OAHLLOKOSA-N 466.559 4.121 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@H](c2ccco2)N2CCCCC2)c1 15924950 FDMAWVYFCRVPEB-HSZRJFAPSA-N 497.617 4.354 0 40 JIAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4cccnc4)nn32)c1 17243780 BOVYKMWBGBWRJX-XMMPIXPASA-N 498.543 4.294 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19220941 MEYUOOWGEDMSFE-AREMUKBSSA-N 462.557 4.019 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)c(C)c1 20004572 JYTNKCBDZLEKML-OAQYLSRUSA-N 458.530 4.418 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1 20110852 ZCGPQFPBODLUFU-UHFFFAOYSA-N 483.977 4.301 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)n2)cc1 22020497 BNCBIHBXCNMEFE-UHFFFAOYSA-N 495.582 4.265 0 40 JIAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(Cc2ccccc2)CC1 22532671 CYYQIMLJPMKOBJ-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22930526 QDOYMWNGWUFNKH-VQFGERMISA-N 478.568 4.142 0 40 JIAB Cc1nc(CN2CCN(C(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)CC2)cs1 24529317 MUZWLLYLRVZHRT-UHFFFAOYSA-N 490.658 4.136 0 40 JIAB CSc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613627 OIGXTHRVUVZXTN-UHFFFAOYSA-N 456.992 4.382 0 40 JIAB C[C@@]1(CSc2ccccc2C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)NC(=O)NC1=O 25056506 YNMZUFYKWMGESL-MYYSRTQBSA-N 480.615 4.006 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)nc1 25087576 LUIORDQNNWHWRY-UHFFFAOYSA-N 456.502 4.029 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)cc1 25605962 GCKQZCGQDKDFJA-NRFANRHFSA-N 467.568 4.127 0 40 JIAB O=C(NCc1ccc(Cn2ccnc2)cc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25643437 QVZOVVMANQDFCH-DEOSSOPVSA-N 452.558 4.253 0 40 JIAB O=C(N[C@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)N1CCOCC1 28293894 QUSOCLNVRZQOJB-NSHDSACASA-N 480.632 4.018 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)Sc1nnc(Nc2ccccc2OC)s1 29815808 SFFXIAYDMFDYIH-HNNXBMFYSA-N 485.635 4.430 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1[C@H](C)Oc1ccccc1 32610694 OGBDTYGENIQPCI-INIZCTEOSA-N 454.552 4.330 0 40 JIAB COc1ccc(OC)c(CN(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)C2CC2)c1 32797028 CTJDTIALZGHYPP-UHFFFAOYSA-N 460.456 4.417 0 40 JIAB COc1ccc(N(CCC(=O)N(C)Cc2ccco2)S(=O)(=O)c2ccc(C)cc2C)cc1 32976329 UPTAJNDIQLNDRB-UHFFFAOYSA-N 456.564 4.149 0 40 JIAB CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)ccc1O 33740127 REJHMWRCQZDIQV-PSUQPPDWSA-N 455.551 4.317 0 40 JIAB COc1cc(/C=C(/C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1OC(F)F 35251304 BDNXTFOUYVJSIN-SDNWHVSQSA-N 473.519 4.158 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(Cl)cc3)CC2)c1 38487420 ZSRNMEITFXFTMU-UHFFFAOYSA-N 476.023 4.473 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)nc1O 44803199 NDTXUUDMRSTTMD-GFCCVEGCSA-N 457.943 4.284 0 40 JIAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC 67319782 YABBEOOFKXPYNU-HNNXBMFYSA-N 496.564 4.148 0 40 JIAB Cc1nn(-c2ccccc2)cc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2cccc(Br)c2)C1 95532140 CLQCLOGMOJLQKP-OAQYLSRUSA-N 481.350 4.486 0 40 JIAB CCOc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1OCC 98211730 VKUAKWPYLVFEDH-UHFFFAOYSA-N 454.958 4.490 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 101008329 DKHWYTWYSWXJAQ-ONTIZHBOSA-N 487.947 4.452 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)cc1 101240469 MEOVXIPFMQXRAW-VABKMULXSA-N 450.441 4.415 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NC1CCCCC1 102994511 POXXCFJJBRXOSG-BMHXQBNDSA-N 467.616 4.149 0 40 JIAB Cc1nc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)n([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C 106144283 RCEVWIVKFZVHBZ-CVYDXHPNSA-N 451.539 4.188 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 141148378 OGIJXQKNMGLWRZ-QKSFETHESA-N 490.625 4.320 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223071528 ZXTLZXKISCRLST-QFIPXVFZSA-N 472.607 4.108 0 40 JIAB Cc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCO)o2)c(Br)c1 223595354 VFZDYGXLOQYLKP-VQTJNVASSA-N 458.381 4.377 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223826686 NSPBLCXWSPEBCS-FQEVSTJZSA-N 479.042 4.200 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC[C@H](C)c2ccccc2)cc1OC 225140068 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JVMHFVAOCYEBHW-SFHVURJKSA-N 497.580 4.464 0 40 JIAB O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc2ccccc2c1 3377583 JVOCOYDMHQMHJU-PXDATVDWSA-N 464.518 4.051 0 40 JIAB O=S(=O)(c1cccc(CSc2nnc(-c3cccs3)n2-c2ccccc2)c1)N1CCOCC1 3416392 FPKZWOMOEHHMCH-UHFFFAOYSA-N 498.655 4.309 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 3506038 BDXMEZFHINBFBL-UHFFFAOYSA-N 459.531 4.237 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 5944765 NSRROWDNKDUFPW-UHFFFAOYSA-N 459.527 4.401 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc(-c4cccnc4)cs3)cc2)cc1 6345722 GXRCMOFSCFOZGH-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1 8734406 FCGPTRIPRWQGPM-FQEVSTJZSA-N 486.597 4.284 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@@H]3c3ccc4c(c3)OCCO4)cc2)cc1 8757068 OFQRDALPUCCIKN-XMMPIXPASA-N 487.556 4.494 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1cccs1 8897672 FIDZLJJXEGCZRJ-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Cl)c(O)c(OCC)c2)N3)C1 8920763 BMCHJEOJMRXKON-QGZVFWFLSA-N 451.932 4.449 0 40 JIAB COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2S[C@H](C)C(=O)N2CCOCC2)cc1Cl 8953112 SUBAKBLOOSVQMP-QFGUUYLXSA-N 492.022 4.134 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1N1CCC[C@H](C(F)(F)F)C1)c1ccc(F)cc1 9223523 QAMHLMUEOQWSAH-ZDUSSCGKSA-N 454.449 4.348 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)Nc1ccc(F)cc1 9234685 PJLOLKXDRHTZNG-OVCLIPMQSA-N 453.264 4.402 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2)c1 9261032 PAUVDPMLNHBRAM-UHFFFAOYSA-N 463.607 4.047 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)Nc1nccs1 9263477 HFEJVAGTOQYKLG-LLVKDONJSA-N 484.529 4.074 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@@H]3C2=O)cc1 9344861 MEOVXIPFMQXRAW-ZRBLBEILSA-N 450.441 4.415 0 40 JIAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1nc2ccccc2[nH]1 9464232 LEWSYHBBSOOBRN-DEOSSOPVSA-N 474.586 4.441 0 40 JIAB CSCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NCc4ccco4)c3)nn12 9488250 NKLUAUBPMQFSBS-UHFFFAOYSA-N 479.587 4.187 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1ccc2c(c1)OCO2 9531011 LBMLXYIEMDIKNM-QFIPXVFZSA-N 486.343 4.247 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cc4ccccc4cc3OC)c2C(=O)OC)C1 9639128 IHRMTBLYTUBELT-UHFFFAOYSA-N 468.531 4.463 0 40 JIAB O=c1c(Cl)c(N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)cnn1-c1ccccc1 9728655 XMGMMYJPMZDCEV-UHFFFAOYSA-N 465.916 4.002 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cccc(-n3cnnn3)c2)c1 9764907 SORCEOKKHSVJQY-UHFFFAOYSA-N 452.396 4.186 0 40 JIAB O=C1CCc2cc(C(=O)CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)ccc2N1 9818079 RGGMXGOEZJSDLG-MRXNPFEDSA-N 454.577 4.045 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21 9881531 MIOHAGODZGBQRC-SFHVURJKSA-N 465.598 4.462 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2)CC1=O 10461951 WRLJIMRGFBVSAF-MRXNPFEDSA-N 458.356 4.289 0 40 JIAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)OCc3ccco3)CCC4)n2)c1 12062536 XBIOSIBGCOUWOX-UHFFFAOYSA-N 475.526 4.293 0 40 JIAB COCCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccccc1 12351414 GFTPRWNVOSLQFM-UHFFFAOYSA-N 450.608 4.165 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 12470685 VFVVVEHVRGGKGQ-HXUWFJFHSA-N 486.667 4.280 0 40 JIAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 12497713 LKMFXSOITMMFPV-PDFGSZSQSA-N 470.591 4.089 0 40 JIAB CCn1c2ccccc2c2cc(CN(C)C(=O)c3ccc(CCNS(C)(=O)=O)s3)ccc21 12522823 NQLIEJZDJNUUBN-UHFFFAOYSA-N 469.632 4.240 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(c1ccccc1)c1ccccc1 12537854 SJMXCFARRUEWDQ-UHFFFAOYSA-N 470.978 4.132 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 12591456 USDLTCGRROKJJF-OAHLLOKOSA-N 473.574 4.126 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)c1 12682727 SLQMTQBPMDWBTH-UHFFFAOYSA-N 467.572 4.198 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 12764900 IZSBTHIRTCSMQH-CTNGQTDRSA-N 483.659 4.282 0 40 JIAB Cc1csc(N(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)n1 12792035 YVVUCCYAWUAXIL-QGZVFWFLSA-N 459.568 4.356 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccc(Cl)cc2Cl)C(=O)[C@]31C 12865915 PXQUSOFHOFOBAS-QHCPKHFHSA-N 458.345 4.126 0 40 JIAB biogenic Cc1cc(=O)c(C(=O)N(C)CCOc2ccccc2Cl)nn1-c1cccc(C(F)(F)F)c1 12915550 NIHMQQULFOFKSU-UHFFFAOYSA-N 465.859 4.364 0 40 JIAB CN1C(=O)C(=O)N(Cc2ccc(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)cc2)C1=O 12937098 FXEOPLVFADPRAQ-UHFFFAOYSA-N 463.877 4.305 0 40 JIAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)c(C)nc2c1 13000613 UGIPFXNTZDMBBX-UHFFFAOYSA-N 494.400 4.005 0 40 JIAB CN(C)[C@H](CNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)c1ccccc1 13009762 DEMRNCDDXWGUKH-AREMUKBSSA-N 489.019 4.450 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 13030991 GOJXOTIIZYMJNK-MHZLTWQESA-N 488.636 4.449 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)N2CCCCC2)cc1 13073304 JELMLJTYFHYRSF-LOSJGSFVSA-N 451.611 4.101 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC[C@@H]3CCCO3)n2Cc2ccccc2)c1 13117873 CEJGSHKJDLNUQQ-NRFANRHFSA-N 486.663 4.295 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495705 ZFMQFGPCJIBKTO-HXUWFJFHSA-N 478.553 4.135 0 40 JIAB Cc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)no1 13502596 FIGLPRVJYRPURW-SNVBAGLBSA-N 454.581 4.368 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506511 IDCRPRMDAZVWIV-VWLOTQADSA-N 490.629 4.092 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(C)c1 13508096 HMOKRTLSCGYNBO-SANMLTNESA-N 488.588 4.245 0 40 JIAB Cc1ccc2c(c1)cc(CN(CC(C)(C)CN(C)C)C(=S)Nc1ccccc1)c1nnnn12 13568280 HZNHKDDCJSETTC-UHFFFAOYSA-N 461.639 4.373 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13685992 KDDFOVBOHBLLGF-YWZLYKJASA-N 466.003 4.052 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)cc1OC 13942853 OHMSAGGIBQRKKD-LJQANCHMSA-N 482.602 4.280 0 40 JIAB C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 14237882 XHBBYPGOHSBEHQ-QGZVFWFLSA-N 480.615 4.141 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(F)cc1 14399677 UAYPYFMSXFGOAZ-UHFFFAOYSA-N 476.998 4.214 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc(N2CCOCC2)cc1 14400862 UKENVTXTSHWNOB-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)oc2c(Cl)cccc12 14513448 NNJRYSTVBBMUKZ-UHFFFAOYSA-N 475.998 4.362 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1 14809779 RFBQPNONWISWKA-UHFFFAOYSA-N 495.479 4.490 0 40 JIAB COc1cc(CNC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2C)cc(OC)c1OC 15137086 QEHIOABFGTWUCQ-UHFFFAOYSA-N 484.574 4.060 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15471530 UQERNXBEZDYHBX-SFHVURJKSA-N 452.576 4.127 0 40 JIAB COc1ccc(-c2cc3c(SCC(=O)Nc4cc(OC)c(OC)c(OC)c4)nccn3n2)cc1 16954673 JQCWBTOMFKKQGF-UHFFFAOYSA-N 480.546 4.162 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(Cl)cc4)c3N)n2)cc1 16954830 OOPFJSLFMBUPFD-UHFFFAOYSA-N 470.942 4.205 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1 19526639 BCBNREZWXZSQAP-HHHXNRCGSA-N 494.599 4.491 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1ccc(C(F)(F)F)cc1 19689574 MYGCGVCDRZZVQB-UHFFFAOYSA-N 474.508 4.490 0 40 JIAB COc1cc([C@H]2CC(=O)c3cn4nc(SCc5ccccc5)nc4nc3C2)cc(OC)c1OC 19816616 IRDQOALSQCRWFT-MRXNPFEDSA-N 476.558 4.355 0 40 JIAB Cc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1 19939383 PZYLDOPQYSARIS-XMMPIXPASA-N 451.448 4.473 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1Cl 20006623 JASZOKNNPKFBHH-SFHVURJKSA-N 498.910 4.294 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc12 20573158 CQYUZVRRNFAMSY-UHFFFAOYSA-N 468.553 4.414 0 40 JIAB biogenic Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1C 20573839 QIQNYSJXAYGBLW-SANMLTNESA-N 457.555 4.222 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(=O)N2CCCC2)c1 30479903 ZXSRCFIJUHJWBN-UHFFFAOYSA-N 455.514 4.091 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1)N2c1ccc(Cl)cc1 32640853 AYEIAWACKVXZAM-DLBZAZTESA-N 471.829 4.378 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(-c2ccc(O)cc2)cc1 32908427 YOHIKJVKFZFULA-DEOSSOPVSA-N 484.643 4.084 0 40 JIAB CN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 35123655 ZIBLQZQETGNFLE-WWGRRREGSA-N 452.376 4.213 0 40 JIAB Cc1ccc(C)c(Cn2nc(-c3ccc(F)cc3)c3sc(N4CCOCC4)nc3c2=O)c1 36685838 GUBWYJFSNJFNRE-UHFFFAOYSA-N 450.539 4.161 0 40 JIAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCN(C(=O)C4CC4)CC3)o2)c1 40488403 JNYBYWYBQSDSDF-UHFFFAOYSA-N 485.993 4.195 0 40 JIAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccccc12 43732477 FVAGRWHAVTXJSX-BYPCIHSKSA-N 460.917 4.444 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 51357527 FLURXRXVQVKBLL-UHFFFAOYSA-N 491.544 4.491 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429053 FLUSWLPNBGGHCP-UHFFFAOYSA-N 455.486 4.002 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 61997769 BEBJGIOVLZEART-VXEOARDBSA-N 469.566 4.071 0 40 JIAB biogenic CC(=O)c1cccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(C)cc3)C(C)=O)nc3ccccc32)c1 64791367 KICGUYJGIUYJOY-UHFFFAOYSA-N 482.540 4.099 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CC=C(c5ccccc5)CC4)ccn3n2)cc1C 67262256 PYRROBZOYFGXCL-UHFFFAOYSA-N 452.558 4.486 0 40 JIAB CCOC(=O)C[C@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1oc(CO)cc(=O)c1O 71282014 PWMQMTZOXVRHJA-CQSZACIVSA-N 453.274 4.490 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@@H]32)cc(OC)c1O 78546686 JGAOHJBSEMSJRD-VQTJNVASSA-N 479.512 4.465 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC)cc1 100821064 SJIYAKUAWZVURA-VHXPQNKSSA-N 475.636 4.283 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1C(F)(F)F 138979819 BVJMXFKIYQCNRQ-LBPRGKRZSA-N 485.256 4.003 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222727225 KNZAQNZKBUNYGC-LJQANCHMSA-N 466.965 4.461 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCc1cccc2ccccc12 222782320 LDICULVZFDDXCT-UHFFFAOYSA-N 452.576 4.018 0 40 JIAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 222893540 SCMSGUYATJVZJV-UHFFFAOYSA-N 494.613 4.094 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)CC2)cc1 223229107 QBGTYWNOJUBSFT-KRWDZBQOSA-N 458.649 4.175 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc2ccccc2c1)c1cccc(Cl)c1 223627840 ULINJDGFVNVJJR-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc(C(C)(C)C)cc3)c2)CC1 223650651 LTDKLTRKZIUTNB-UHFFFAOYSA-N 458.624 4.214 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2)cc1 223741184 MWPYEJZRDKOXGD-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 224153959 UWAVMCGAOSDPAH-MRXNPFEDSA-N 489.410 4.442 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224308357 HMCGIPRNDVINEM-OAQYLSRUSA-N 453.004 4.032 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSC1CCCC1)c1cccc(C(F)(F)F)c1 224742752 CTRWFMDQYXQXTH-UHFFFAOYSA-N 452.564 4.044 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2OC)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224791699 GVWOBEFXHAPJDJ-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)ccc1C 225036211 SJNFLRLKWYJAOC-UHFFFAOYSA-N 467.572 4.270 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225527523 XTYUVPHOWRFFDU-DQEYMECFSA-N 477.634 4.148 0 40 JIAB CN(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(=O)(=O)c1ccc2ccccc2c1 225789320 WYBFLRKSEPRXGW-UHFFFAOYSA-N 472.979 4.271 0 40 JIAB COc1ccc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(=O)oc2c1 226043097 KWSAHHBEIIRKCY-UHFFFAOYSA-N 454.526 4.349 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=Cc4ccccc4N2[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 248127115 IICKGZRBPGMZNT-WSOYEBOPSA-N 499.954 4.377 0 40 JIAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257206246 BCOSCUBHQKJELR-SANMLTNESA-N 461.493 4.437 0 40 JIAB COc1cccc(O[C@H]2CCN(C(=O)Cn3c4c(c5cc(F)ccc53)CCCC4)CC[C@@H]2O)c1 257264965 LWSVLMXCEJOBHE-UIOOFZCWSA-N 466.553 4.099 0 40 JIAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC3(CC2)C[C@H](Oc2ccccc2)CO3)CC1 257293511 QPUMTXWMOVLHQL-VWLOTQADSA-N 466.597 4.309 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccc(OCC(=O)O)cc3)CC2)C[C@H]1Cc1ccccc1 257309829 UCOGOXPNVADUBN-XMMPIXPASA-N 464.606 4.232 0 40 JIAB CCN1C[C@H](c2cc(NC(C)(C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257311590 UKFXQZIAPKITHC-CQSZACIVSA-N 454.962 4.181 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)CC(C)(C)CC(=O)O)CC2)C[C@H]1Cc1ccc(F)cc1 257333636 YCJUYJLKSXPIJA-OAQYLSRUSA-N 460.590 4.125 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 260767443 OLMPYMMCNIUPRA-XMSQKQJNSA-N 493.025 4.456 0 40 JIAB COc1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)cc1OC 408615987 DQOAQFVVXQKMIH-UHFFFAOYSA-N 498.645 4.293 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)c3)C(=O)[C@@H]2C1 408639691 GXRZNDKWTMOGQQ-BULFRSBZSA-N 492.959 4.453 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 408664055 IXTBAQMYWSQCNB-UHFFFAOYSA-N 454.523 4.159 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)C(C)C)c1 409062356 SLDIERKMJQPTNO-FQEVSTJZSA-N 455.559 4.121 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)c(OC)c1 409148308 YHQRPNRLZVFAEB-UHFFFAOYSA-N 490.603 4.231 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 409156938 VBDFZQRNPISTOE-IBGZPJMESA-N 495.649 4.086 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)C1=O 409241132 IZEJBQJYJMIMKA-HZHRSRAPSA-N 485.540 4.368 0 40 JIAB O=C(c1nn(-c2ccc(F)c(F)c2)c2c1CCC2)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 522955785 DPSSJMCYWWFEQE-UHFFFAOYSA-N 474.515 4.444 0 40 JIAB O=C(c1cccnc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574397 UXMVEIPTPXQVTC-UHFFFAOYSA-N 499.615 4.042 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)COc2ccccc2C1=O 643580017 ODYQVDARADOQGA-UHFFFAOYSA-N 468.569 4.400 0 40 JIAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)c1ccc2c(c1)OCO2 643584945 XSPCGWONDAUEOX-FQEVSTJZSA-N 452.551 4.217 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N3CC[C@]4(O)CCCC[C@H]4C3)cc1)CC2 1565524139 BLLWNJZLBMLMQD-RBISFHTESA-N 493.604 4.061 0 40 JIAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c(=O)oc2c1 900897 IOMKUUSALGLNSX-SFHVURJKSA-N 497.617 4.455 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)cc12 927020 OVUXXQFYHGTDCV-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)c1 929510 VLVVMBBKZDAGCW-UHFFFAOYSA-N 453.564 4.327 0 40 JIAB Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4[nH]c(=O)[nH]c4c3)nc2c1 1088495 UFIGVNFSHSPWHU-UHFFFAOYSA-N 480.937 4.306 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 1375249 MVXHRGOBUITNTJ-URXFXBBRSA-N 464.614 4.379 0 40 JIAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccccc1Br 1380605 DKQIATHRVPBPBQ-UHFFFAOYSA-N 482.304 4.488 0 40 JIAB CCn1cc(C(=O)N(CCC(C)C)CCC(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 1826668 MAJXJCHDMRMFAW-UHFFFAOYSA-N 472.649 4.447 0 40 JIAB CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 2096482 VDWVPSZRUUJSJC-FTJBHMTQSA-N 472.633 4.169 0 40 JIAB biogenic COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)ccc1OC(C)=O 2249032 AAQUPCITWPKODD-QRQCRPRQSA-N 480.542 4.013 0 40 JIAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)N[C@@H]1CCCc2ccccc21 3325254 UZUPYXFXUIWCFF-GOSISDBHSA-N 457.939 4.219 0 40 JIAB CCOc1ccc2nc(SCc3nc4sc(C(=O)OCCOC)c(C)c4c(=O)[nH]3)sc2c1 3404345 DUMIQSVGCSBTGQ-UHFFFAOYSA-N 491.616 4.397 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc(Br)o3)s2)cc1 3562519 JVINCDXZXGSRFG-UHFFFAOYSA-N 454.327 4.225 0 40 JIAB CC1=C(C(=O)OCCSc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 4017113 MBULUALDZXHYBV-IBGZPJMESA-N 491.363 4.141 0 40 JIAB CCOc1ccc(NC(=O)NC(=O)COC(=O)c2cc(SC)ccc2Cl)cc1OCC 8769985 RTFVRBFDCXUPET-UHFFFAOYSA-N 466.943 4.364 0 40 JIAB CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791664 QRKHJFAPDSIYQQ-KYPHJKQUSA-N 486.616 4.085 0 40 JIAB biogenic Cn1c(NCc2ccc(Cl)cc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C 8926360 RRTFYEQBEGWRFZ-UHFFFAOYSA-N 478.767 4.054 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O 9155430 SUOZGFYWSVOMFT-QFIPXVFZSA-N 490.947 4.203 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OC 9215587 WOZGKYCPGVXNOE-QVKFZJNVSA-N 455.894 4.188 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCCO4)cc1 9228320 FNIGOJJTEAEXBA-UHFFFAOYSA-N 473.504 4.471 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(CC)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9239173 QLISPWXUGAFNHN-WOJBJXKFSA-N 457.987 4.463 0 40 JIAB CN(CC(=O)NCc1ccco1)C(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 9253215 FGVRAXZHSPKAEK-UHFFFAOYSA-N 488.013 4.174 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Oc3ccccc3)c2C(N)=O)C1 9347525 VIEALEPSUPLSDI-UHFFFAOYSA-N 465.531 4.406 0 40 JIAB C[C@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2 9379359 JFZDOUZUIJHWSB-AWEZNQCLSA-N 471.970 4.369 0 40 JIAB Cc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccc(F)cc1 9380787 JHIULNHZMTUQTC-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc1OCC 9446494 QCEYTVUPHVPEGA-XMMPIXPASA-N 485.968 4.469 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1 9495078 IIDZYKMEKDSANX-HNNXBMFYSA-N 483.615 4.049 0 40 JIAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)n2)cc1 9599526 ODFUYIYKKAMBAY-IBGZPJMESA-N 471.604 4.170 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9643578 AJINSULRHOOGNO-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9646160 UCHWKDUWSTYRDN-HXUWFJFHSA-N 468.431 4.269 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9716847 GVPYZBWASZCSEZ-UHFFFAOYSA-N 489.626 4.073 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2)cc1OC 9846008 PWEMWLOOOJXFJY-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB O=C(NCC1(c2ccccc2)CCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Br 10221635 MRJABCAIUNHXMC-UHFFFAOYSA-N 491.451 4.475 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3ncnc4c3cnn4C)n(-c3ccccc3)n2)cc1 11679115 UEMKACUNUJQDFD-UHFFFAOYSA-N 455.547 4.255 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)no2)cc1 11915054 MOLHJIFKHHWFPU-UHFFFAOYSA-N 455.536 4.167 0 40 JIAB CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139940 UYVLCEWZQURMDG-XJKCOSOUSA-N 452.376 4.213 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)CNc2cccc(C(=O)N3CCc4sccc4C3)c2C)cc1 12767506 OFYHTORDUJSBKW-UHFFFAOYSA-N 490.629 4.072 0 40 JIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12 12890539 UCONEDBSGINKKJ-FQEVSTJZSA-N 472.497 4.300 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccnc1SCC(F)(F)F 12934067 NATLIPQOUFYWCC-UHFFFAOYSA-N 489.541 4.172 0 40 JIAB CCc1ccc([C@H](NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 12943211 OOIIWFUYAHHJOI-VWLOTQADSA-N 460.603 4.426 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13031609 SDXNUDSXNJXSRL-HSZRJFAPSA-N 453.612 4.168 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c1 13070414 WKJDUXAUFBSUKA-OAHLLOKOSA-N 474.485 4.258 0 40 JIAB O=C(NCCc1ccc(O)cc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13723373 XTXYWBOTTABHFG-UHFFFAOYSA-N 487.990 4.429 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCCO2 13845234 XWCTVHUGLQCISW-UHFFFAOYSA-N 476.913 4.084 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1cccc(Cl)c1 14184331 VRVQZEKXWRUUIA-INIZCTEOSA-N 460.983 4.089 0 40 JIAB COC(=O)c1cc(=O)n(CCc2ccc(OC)c(OC)c2)/c(=N/c2cccc(C(F)(F)F)c2)s1 15319485 XDYSZBJSLPWDFI-QYQHSDTDSA-N 494.491 4.208 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 15858298 NELSROFPPXYFMZ-UHFFFAOYSA-N 456.907 4.451 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 16042893 YWLMQUYGBUSDIY-DSBYRVASSA-N 455.551 4.230 0 40 JIAB biogenic Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c1C 16362146 HXQJGEPUYWMXKE-UHFFFAOYSA-N 472.950 4.416 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1 16740453 WAXQULPJDOFJIG-UHFFFAOYSA-N 460.559 4.483 0 40 JIAB O=C(CS[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1cccc(Cl)c1 16754447 SQHFJEGESZZMCN-HNNXBMFYSA-N 453.745 4.106 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2)CC1=O 16902665 HVXKQOFRFGUVEJ-RTWAWAEBSA-N 471.557 4.314 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2C)cc1 19296892 VABZJSOZMDOFHB-JOCHJYFZSA-N 465.623 4.021 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CC(=O)c2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1 19818464 SXPPTOINEZYOSZ-BJKOFHAPSA-N 453.498 4.035 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)c1 20020243 LIESUGWAYNGTQS-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 20454902 DCYKDXIYULXFNL-MRXNPFEDSA-N 450.988 4.404 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 20574058 VQFMYUWWNGZQAM-RUZDIDTESA-N 461.518 4.052 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 22605938 RMGPBUYHUYMUMA-LJQANCHMSA-N 470.566 4.357 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(CC(F)(F)F)CC2)sc(Cl)c1-c1ccccc1 22800182 ZQBDLGHTFGQZLR-UHFFFAOYSA-N 489.947 4.364 0 40 JIAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)CCO3)CC1 23983008 MNCNZWSDVPHKFD-UHFFFAOYSA-N 450.542 4.190 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O 28325816 AYBJFZSCHSMIHY-LJAQVGFWSA-N 483.568 4.008 0 40 JIAB COC(=O)c1ccc(Nc2nnc(SCc3ccc(Cl)cc3)n(-n3cccc3)c2=O)cc1 28534724 PBPWRJPGDQMZCS-UHFFFAOYSA-N 467.938 4.227 0 40 JIAB Cc1nccn1Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 30939415 XAOZIMNRCIVKGW-UHFFFAOYSA-N 452.580 4.057 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1 31006873 MLNFVWMQSDVWFE-UHFFFAOYSA-N 453.545 4.117 0 40 JIAB CCc1ccc([C@@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622092 ANSJTDSISZYRHK-RUZDIDTESA-N 460.574 4.240 0 40 JIAB COc1ccc2c(CC(=O)N3CCC[C@H](c4nnc5ccc(C(F)(F)F)cn45)C3)coc2c1 32830445 OBCBBGBJAFAEOU-AWEZNQCLSA-N 458.440 4.452 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 32857623 DXASPQGTYVEACQ-SFHVURJKSA-N 452.454 4.286 0 40 JIAB C[C@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)Nc1ccccc1C(F)(F)F 32899341 PVYHLKFDNYLMGU-JTQLQIEISA-N 491.495 4.243 0 40 JIAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)N3C[C@@H](C)O[C@H](C)C3)CC2)c1=S 32926853 KMLOFUDAFFOSBA-IAGOWNOFSA-N 478.062 4.060 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1CC 33659380 XUCUCBQYHYOLEN-OAHLLOKOSA-N 471.558 4.058 0 40 JIAB O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38907625 XLEJZAAAQITUEE-UHFFFAOYSA-N 463.585 4.453 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\C(=O)N(CCc3ccccc3)C(=O)c3ccccc32)cc1OC 40544876 WRYRWIRRKJJKRZ-ULJHMMPZSA-N 485.536 4.403 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 43729286 ULEDRDXPEYODTR-WFRMBSLRSA-N 488.540 4.373 0 40 JIAB CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(N4CCOCC4)cc3)cc12 57720557 KRQZJLOQIGCPMG-UHFFFAOYSA-N 457.578 4.460 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O 64774845 LZUJXSOGCCYSOT-UHFFFAOYSA-N 488.367 4.004 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985995 XIWYDYDRFNBVFP-XMMPIXPASA-N 494.569 4.075 0 40 JIAB O=C(Cn1cnc2ccccc21)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 89878664 GSPUXTUTEOEQLO-NRFANRHFSA-N 462.893 4.204 0 40 JIAB C[C@H]1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)C[C@H](C)O1 89930247 IELVOFWVYHFYSC-GJZGRUSLSA-N 491.589 4.372 0 40 JIAB COc1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)sc2c1 95883192 OFJYLVLQIXOBSA-LJQANCHMSA-N 473.620 4.394 0 40 JIAB Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 100893656 GVBFVBBFTLGZIK-IRLDBZIGSA-N 488.341 4.375 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(Br)c1OC 214514468 PZNVPFQTHNQRNP-MHWRWJLKSA-N 477.336 4.141 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2C)cc1 222663248 DHJWSYYITAIPEK-NRFANRHFSA-N 494.613 4.456 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)s2)cc1 223262083 JALMLPNSYGDKRC-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 224508536 JZARHFMRLJTMOF-DEOSSOPVSA-N 466.559 4.045 0 40 JIAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1cc(C)ccc1C 225932216 ARWLKKVGAMOHJT-UHFFFAOYSA-N 470.595 4.050 0 40 JIAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 250544042 XIHHRGULZMTWBY-RLFYNMQTSA-N 453.391 4.494 0 40 JIAB Cc1nc(CC2CCN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC2)cc(Nc2ncc(C)s2)n1 257268959 MNYNCQNFINLYIJ-UHFFFAOYSA-N 465.505 4.130 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1)c1ccccc1 408638509 CRSVDFCUIXYDLU-IBGZPJMESA-N 476.916 4.371 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)ccc1Br 408659744 MVLDHDPONBHEHZ-KDURUIRLSA-N 497.345 4.009 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2cccc(C)c2)c2ccccc2)cc1 408922339 ZLIXTDBCBOXINE-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 409163279 OSMGTPPLWQSXMZ-OAHLLOKOSA-N 464.440 4.027 0 40 JIAB COc1ccc(C(=O)[C@@H](OC(=O)CCS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 409180569 WZBNDVMYQAHXEU-VWLOTQADSA-N 452.528 4.335 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1C 409359518 OVMUONNLENFJQV-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409365291 ZLQWSNGCOYKEND-UHFFFAOYSA-N 456.593 4.469 0 40 JIAB COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)c2ncccc2c1 604406238 ZMPCJAIAWMTBSR-CQNLFBPRSA-N 488.588 4.050 0 40 JIAB biogenic Cc1c(C(=O)Nc2ccc(Br)c(I)c2)cnn1-c1ccccn1 609067895 JHTMQRIJXHJASO-UHFFFAOYSA-N 483.107 4.195 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NS(=O)(=O)Cc3ccccc3)ccc21 2037931620 DLPSDARNTYEPQR-UHFFFAOYSA-N 499.677 4.474 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)n1 882990 WJJNWFLZHJSVMW-UHFFFAOYSA-N 468.530 4.264 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374354 WZLOKHSVMSGUFK-DEOSSOPVSA-N 490.608 4.440 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccnc1 1376170 BVQHXMZQIPLINS-HHHXNRCGSA-N 494.555 4.073 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5ncccn45)cs3)cc2)n1 1895787 XPIRORANJSMMII-UHFFFAOYSA-N 492.590 4.112 0 40 JIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 2156023 UWAISZMPTIQGJB-QVCRGGEQSA-N 465.546 4.341 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(Cc3ccc(OC)cc3)c3nc4ccccc4nc23)cc1 2291418 YPWPGYZBGNFSTA-UHFFFAOYSA-N 481.556 4.205 0 40 JIAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1 2369029 QCFYOAONKSSMOO-UHFFFAOYSA-N 459.550 4.499 0 40 JIAB CN(Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1)Cc1ccccc1F 2651048 HCKLQSDCOWUJFB-UHFFFAOYSA-N 455.125 4.219 0 40 JIAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)N[C@H]1CCCc2ccccc21 3325255 UZUPYXFXUIWCFF-SFHVURJKSA-N 457.939 4.219 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)cc1OC 3654093 BBTXNUJZMBUBKF-UHFFFAOYSA-N 487.511 4.266 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccncc3)cs2)c1 6094869 MRCMFINGWYIBDY-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)oc2c1C 8612435 IAKMTYXMIJVJEZ-MRXNPFEDSA-N 454.548 4.225 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)c(O)c1C 8845664 LKLYMTWETSBQJS-UHFFFAOYSA-N 468.579 4.216 0 40 JIAB CC[C@@H](c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc3C2)n1Cc1ccccc1)N(C)C 8849960 BEUOCHDCAHZNFE-CVDCTZTESA-N 463.651 4.405 0 40 JIAB O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 8850049 ONQHEZQOIKTIEO-MHZLTWQESA-N 463.553 4.271 0 40 JIAB O=C(c1cccs1)c1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 8855694 XYAHAZCFNSNPRG-UHFFFAOYSA-N 462.527 4.199 0 40 JIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cccc(-n4cnnn4)c3)[C@@H]2c2cccs2)cc1 9223488 PRENOEJCVYRHKB-NFBKMPQASA-N 458.547 4.155 0 40 JIAB CCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nnc1-c1ccoc1C 9255171 NCRUFFDZSYPLSW-UHFFFAOYSA-N 467.576 4.425 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(Cl)cc2)cc1 9307110 DEEFQKDVKMXIDC-UHFFFAOYSA-N 469.979 4.479 0 40 JIAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 9327965 JDIYREKAKIINAI-UHFFFAOYSA-N 484.453 4.118 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9336891 UWKSCKDVNMUUSI-UHFFFAOYSA-N 472.979 4.409 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1cccs1 9376788 FUXVYVQGINYRPR-INIZCTEOSA-N 456.593 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N(C)Cc3nc4ccccc4s3)cc2)cc1 9377929 JJXHOPRJGOQXIK-UHFFFAOYSA-N 495.626 4.467 0 40 JIAB COc1ccc(-c2nc(SCc3cccc(C(F)(F)F)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382392 URDQZZZOMKCQOE-UHFFFAOYSA-N 488.491 4.014 0 40 JIAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)Nc1ccc2c(c1)OCO2 9496725 OFMMFKWAPJOGKI-UHFFFAOYSA-N 458.927 4.305 0 40 JIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)cc4OC)cc3)CC2)cc1 9504330 FZKPSMQEIRSNOE-UHFFFAOYSA-N 473.573 4.481 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cc(Br)ccc2Cl)c(=O)n(-c2ccccc2)n1C 9539924 OIAQFGOIHYUZSJ-ZDUSSCGKSA-N 492.757 4.084 0 40 JIAB COc1cccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 9582761 QYADIWLPHVLBFE-UHFFFAOYSA-N 479.389 4.078 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4c5ccccc5C[C@H]4C)cc3C2=O)cc1 9632165 LKTUGBSEFVPKOX-QGZVFWFLSA-N 484.508 4.021 0 40 JIAB CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)[C@H]1CCS(=O)(=O)C1 9662382 KRZQVBBDCHWSLV-FQEVSTJZSA-N 490.695 4.095 0 40 JIAB COc1ccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)cc1 9712821 HNVMBIOETCRSJF-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)nc2ccsc12 9716459 PDOWUNWVSGPVJH-UHFFFAOYSA-N 461.528 4.253 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1OC 9750485 SAHHGFAVPASXTN-INIZCTEOSA-N 495.557 4.070 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)n1 9862468 NZIHDZBDOXGSBR-HNNXBMFYSA-N 479.589 4.141 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12 10236911 RAKDNKVTPIASMY-UHFFFAOYSA-N 469.494 4.187 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 10448557 ZWBYJGLRYHMHAF-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Nc1nc(COC(=O)C2CCN(C(=O)c3cccs3)CC2)nc2sc3c(c12)CCCCC3 10536333 KNUHNQPWTMQPJI-UHFFFAOYSA-N 470.620 4.200 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-n2cccc2)cc1OC 12342324 UOHJQSCVZPUXJX-UHFFFAOYSA-N 469.954 4.459 0 40 JIAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(C(C)(C)C)cs4)nnc12)OCCO3 12470376 IHTBDDUJJCCSQZ-UHFFFAOYSA-N 469.592 4.447 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1csc(-c2ccccc2)n1 12549364 DGKLTJCOOUZZRK-UHFFFAOYSA-N 455.605 4.474 0 40 JIAB O=C(CN1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1)Nc1ccccc1Cl 12688450 CXYUXFGLOYOALP-UHFFFAOYSA-N 482.993 4.050 0 40 JIAB Cc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c2cnn(Cc3cccs3)c2n1 12738065 DVHOIEKGXFSZBU-UHFFFAOYSA-N 463.544 4.483 0 40 JIAB O=C(CN1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1)Nc1ccccc1C(F)(F)F 12746667 GJXKYBQIWKJVJU-UHFFFAOYSA-N 490.309 4.174 0 40 JIAB CN(CCOc1ccc(Br)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12910277 LXBFKVKWQYTFAE-UHFFFAOYSA-N 479.802 4.492 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2 12933343 QTXHUKIEAPWYKJ-GFCCVEGCSA-N 451.470 4.239 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4ccccc4C)c3=S)CC2)cc1 13097976 ALJYAOBCDIFLOE-IBGZPJMESA-N 485.679 4.189 0 40 JIAB CCOc1ccc([C@H](CNS(=O)(=O)c2cccc(C(=O)O)c2)c2c[nH]c3ccccc23)cc1OC 13315210 PGWOGGDCYBPETO-NRFANRHFSA-N 494.569 4.384 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@@H](C)CC5)s1 13502556 YUVLRJZIPSXRIP-JTQLQIEISA-N 473.653 4.478 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 13670029 GJHDIRWSHZGFGR-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB COc1ccc([C@@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)N2CCCC2)cc1 14115619 NQEXGSHPRPQHSW-HSZRJFAPSA-N 493.677 4.486 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 14153752 XYRDOBAUVOWYFM-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCS(=O)(=O)N1CCc2cc(-c3csc(CC(=O)Nc4ccc(C)cc4C)n3)ccc21 14185758 OHMHKGMFSVIFHH-UHFFFAOYSA-N 455.605 4.320 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 14186348 HEYDHRIVFZIIIP-MRXNPFEDSA-N 459.531 4.236 0 40 JIAB Cc1nc(COc2ccc(C(=O)OCc3csc(COc4ccc(F)cc4)n3)cc2)no1 14807451 PUEVGNPANSDIDM-UHFFFAOYSA-N 455.467 4.489 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 14932717 UJDFYCDRXNCDRX-UHFFFAOYSA-N 465.513 4.057 0 40 JIAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1cccc(Cl)c1 15221748 IOHMSVSZAGSHQO-AWEZNQCLSA-N 485.389 4.352 0 40 JIAB COC(=O)[C@H](NC(=O)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C 20116105 QRCBASYXIDGHMW-CLNSLLFVSA-N 468.638 4.223 0 40 JIAB COc1cccc(N2CCN(C(=O)Cc3csc(Nc4nc(=S)[nH]c5ccccc45)n3)CC2)c1 20646185 YELQEVHOFILQCH-UHFFFAOYSA-N 492.630 4.392 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)CC1 23012921 YSHSPMTXEYCZFE-UHFFFAOYSA-N 456.583 4.259 0 40 JIAB Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCN(Cc2ccc(Br)s2)CC1 24528536 YWYYDQGSCXLWRB-UHFFFAOYSA-N 468.442 4.187 0 40 JIAB Cc1cccc(N2CCN(CCCNC(=O)c3ccc(C)c(NC(=O)c4ccco4)c3)CC2)c1 24812999 OGHUVHVEVNKTPL-UHFFFAOYSA-N 460.578 4.091 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN3CCC[C@@H](C(=O)Nc4ccccc4)C3)n2)cc1OC 27573823 QRGUFIRRPWOHAY-GOSISDBHSA-N 480.590 4.117 0 40 JIAB O=C(Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27664052 ZWANMLVNRJDCMJ-HXUWFJFHSA-N 461.942 4.498 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)N(Cc1cccnc1)C1CC1 28516994 MJRNDAUMVOBFFN-UHFFFAOYSA-N 459.930 4.480 0 40 JIAB O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Oc2ccccc2Cl)cc1 29790534 OWPRZMKYIJQFPW-UHFFFAOYSA-N 456.907 4.306 0 40 JIAB CCOc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 30859330 CARBPBQHRBTNHN-KRWDZBQOSA-N 485.433 4.250 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(C)c1 30860696 QFQKUXOBCMWJKZ-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1C 32624390 IQNQKTMSJCBPHC-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1cccc(F)c1 33255031 PSPGAKSNMUAZQC-UHFFFAOYSA-N 473.533 4.157 0 40 JIAB Cc1ccccc1Oc1nc2ccccc2n2c(=O)n(CC(=O)Nc3ccc(F)c(F)c3)nc12 35371836 HNZVOZPFRFDXGW-UHFFFAOYSA-N 461.428 4.062 0 40 JIAB Cc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 36619652 AVRXFIJLJHDTAG-YKKMPQLRSA-N 456.542 4.312 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2cnc(-c3cccc(F)c3)nc2)nn1-c1ccccc1C(F)(F)F 40156840 BGRWJTBPFVYGAJ-UHFFFAOYSA-N 469.398 4.408 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 44838731 CFNSDYNQCROPCB-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc5c(OC)cccc5[nH]4)C3)cc2n1 57774643 MPWWUQMPZMCRSO-ZDUSSCGKSA-N 457.456 4.430 0 40 JIAB Cc1c(-c2nc(-c3ccc(F)cc3)no2)sc2ncn(CC(=O)NCc3ccc(F)cc3)c(=O)c12 64439227 KGYFNUYNFYGPEM-UHFFFAOYSA-N 493.495 4.078 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c1CCO 67300707 QTCYVNIXNCUSJB-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Cl 102086723 NVADWSBNDSMZMX-VXKYFNEPSA-N 460.961 4.251 0 40 JIAB COc1ccc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1S(=O)(=O)N(C)C 103368959 CASKOISMZHVILO-VKFLQFAXSA-N 485.444 4.008 0 40 JIAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCCC1 222704648 VLWUPRMZNTWFNJ-KRWDZBQOSA-N 490.647 4.235 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 223770883 JGJBXDKQCSAJEI-UHFFFAOYSA-N 450.988 4.057 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCc1ccc(F)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 223879573 YFPHZJSWYFWZQV-UHFFFAOYSA-N 484.637 4.418 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1OC 224730529 KJUGKNLDRUGUMD-QGZVFWFLSA-N 491.426 4.341 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225027776 DAZYCYYMZGBSBW-VWLOTQADSA-N 489.616 4.319 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225167559 XSYXJQSTMWBFIV-UHFFFAOYSA-N 461.609 4.137 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3cc(OC)ccc3OC)cc2)cc1 225333699 KDSIJMBADBSNGZ-KRWDZBQOSA-N 484.574 4.029 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br 225401099 MAOYZKYLMRRRQT-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB Cc1cccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225544871 PRSHOMBWDXZCAB-LJQANCHMSA-N 467.056 4.099 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 225641251 LDRHLRUADBAIAJ-JOCHJYFZSA-N 454.929 4.244 0 40 JIAB Cc1nc(-c2cccnc2)sc1C(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 225859288 GWRZOTWGMFSHNM-JOCHJYFZSA-N 470.554 4.238 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1 226057144 GNMVKMGSQXPRGL-UHFFFAOYSA-N 483.428 4.150 0 40 JIAB Cc1ccc(C(=O)N2CCC[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)C2)cc1 257326733 WYJPJJUEVKWBHF-SANMLTNESA-N 470.997 4.199 0 40 JIAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@H](O)CC)n1 257328034 XDVLEMBDEZLWQR-QGZVFWFLSA-N 454.523 4.492 0 40 JIAB CC(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 408576375 GUPQQEDYAFMYJO-VWLOTQADSA-N 499.611 4.175 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408609563 TZWIEWBUNZUWLP-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB CCCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1Cl 408618318 FHZSOXHUHFQIIW-UHFFFAOYSA-N 454.976 4.225 0 40 JIAB CS(=O)(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c(Cl)cc1Cl 408619886 OFKZOBQYUASWGZ-UHFFFAOYSA-N 465.830 4.498 0 40 JIAB O=C(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(-c2ccc(F)cc2)cc2ccccn12 408679267 VSJAMXXXWCZHKW-UHFFFAOYSA-N 485.515 4.001 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(Br)cc1 408702180 KTVZYTYGFHCNMW-UHFFFAOYSA-N 451.386 4.430 0 40 JIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 409133120 MPFVKXBKAMHWKL-WOJGMQOQSA-N 492.347 4.409 0 40 JIAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 409147354 WBLRJTPNEIFORR-XDHOZWIPSA-N 460.939 4.349 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 409214626 WNOYKBBPJWHMCJ-KGENOOAVSA-N 482.558 4.392 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCN(c3ccc4ccccc4n3)CC2)c1)c1ccc2nc[nH]c2c1 516804686 ZIUVKHLMKFWDRC-UHFFFAOYSA-N 476.540 4.326 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(F)c(C)c3)c2)cc1 517933388 DKBVUKFHEAXUMY-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB CO[C@@H](Cn1c([C@H](C)Oc2ccccc2F)nnc1N1CCC2(CCN(C)C2=O)CC1)C(C)(C)C 1517818165 WKRUZEQZYNUWAF-RXVVDRJESA-N 487.620 4.067 0 40 JIAB CO[C@H](Cn1c([C@@H](C)Oc2ccccc2F)nnc1N1CCC2(CCN(C)C2=O)CC1)C(C)(C)C 1517818172 WKRUZEQZYNUWAF-WIYYLYMNSA-N 487.620 4.067 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc(Cl)cn3)CCCC[C@H]12 2037980631 BRTDHLPGRFCTGW-ISKFKSNPSA-N 458.002 4.420 0 40 JIAB COc1ccccc1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2ccccc2OCC1 2037981163 XMUYBMFXGVBVFJ-WIOPSUGQSA-N 452.595 4.237 0 40 JIAB COC(=O)CN1C(=O)N(c2cccc(Cl)c2)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 850742 DKPARHGIMZPDQC-SFHVURJKSA-N 481.336 4.436 0 40 JIAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCC(C)CC2)cc1 907092 FFJBYJLHUVAZSP-UHFFFAOYSA-N 498.678 4.326 0 40 JIAB O=c1nc2s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c(=O)n2c2sc3c(c12)CCCC3 1102640 NNJLHYWTXJZDNZ-WQRHYEAKSA-N 450.516 4.157 0 40 JIAB COc1ccccc1[C@H](CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(OC(C)C)cc1 2263363 JQRYOUNOAWVGOS-JOCHJYFZSA-N 486.568 4.417 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(OC)cc4)n12)CC(C)(C)OC3 2321539 HLWUPHUDAARURY-UHFFFAOYSA-N 483.619 4.492 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cc(-c2ccccc2)nn1-c1ccccc1 2657044 QKAAJLROWGJXLZ-UHFFFAOYSA-N 496.552 4.382 0 40 JIAB O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCCc1c[nH]c2ccccc12 2973761 YGDDPHIIONBHAZ-UHFFFAOYSA-N 485.407 4.442 0 40 JIAB CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1 3636670 ANAZPUDWVHULHI-YCRPNKLZSA-N 450.516 4.004 0 40 JIAB CCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(OCC)cc1 8425718 FOQGLWDDHPCVDG-IZHYLOQSSA-N 487.647 4.279 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1 8437147 QLKXXJCDIHDWDS-OAQYLSRUSA-N 482.382 4.202 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 8442688 MBVAVUVAAKGFPW-UHFFFAOYSA-N 459.980 4.292 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NC2CCCCC2)c2ccccc23)c1 8595705 KSMQBAMAKVDSIK-SANMLTNESA-N 463.603 4.032 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 9245658 YFBBTRNTPBENAH-INIZCTEOSA-N 488.548 4.324 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2O1 9338417 IJFHNKNDGRGARF-UHFFFAOYSA-N 470.522 4.358 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(-c3nccs3)cc2)cc1 9466545 VSTWWIBPUCOXMR-UHFFFAOYSA-N 457.577 4.052 0 40 JIAB C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9493292 QJEYWKWVWBZRNP-CQSZACIVSA-N 499.826 4.381 0 40 JIAB COc1cc(OC)c(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)cc1OC 9509923 INMYOHSFPVUUPK-HXUWFJFHSA-N 478.501 4.149 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9533731 FRUYKVYCWFZUID-KMRXNPHXSA-N 481.508 4.367 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccc(Br)cc2)ccc1Cl 9548794 JTFYWNMDUAKOBV-UHFFFAOYSA-N 474.808 4.184 0 40 JIAB COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4)nn23)cc1 9578639 AXYDJHYDZJIEKY-UHFFFAOYSA-N 453.955 4.051 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccc(F)cc4)o3)c2)cc1 9714831 JIPHQIKVZWAMQZ-UHFFFAOYSA-N 452.467 4.237 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9729407 CCUIBCAEXXUAOQ-VQIMIIECSA-N 495.580 4.119 0 40 JIAB CCN(CC)C(=O)CSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C 9805460 JMDXWYVYSDDMTL-UHFFFAOYSA-N 457.987 4.348 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccnn1Cc1cccs1 9821059 FSSDZZGTHKMIPS-UHFFFAOYSA-N 472.636 4.129 0 40 JIAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9916158 IIBIKUHMIAXMDW-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB CCCCOc1ccc(CN2C(=O)[C@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)cc(C)c32)cc1 9925776 QJXBLPWILREGLR-AREMUKBSSA-N 494.617 4.184 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)cc2)[nH]c1=O 10186324 IXZIVMYHJFXLFN-IBGZPJMESA-N 468.604 4.181 0 40 JIAB COc1ccc(S(=O)(=O)CC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 10219269 OYOJBOPGBONWDW-UHFFFAOYSA-N 454.529 4.090 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCCN(C)C)c(Br)c1 12491817 HJUASDWCDWNKDG-UHFFFAOYSA-N 489.443 4.094 0 40 JIAB C[C@H](NC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(-n2ccnc2)cc1 12531833 NRWVOPZKBPWZOM-SFHVURJKSA-N 458.591 4.359 0 40 JIAB Cn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 12556048 ODVGBOPNPPIUHY-UHFFFAOYSA-N 465.724 4.235 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nc(C)nc4sc(C)c(C)c34)ccc21 12567550 JRBCRVBTEUHIKD-UHFFFAOYSA-N 461.634 4.304 0 40 JIAB Cc1cc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)c(C)cc1Br 12655085 YJWRHOVYWLSNJP-UHFFFAOYSA-N 450.720 4.465 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1 12695752 BQEPDIOHSJHFSD-UHFFFAOYSA-N 478.599 4.278 0 40 JIAB CNC(=O)c1ccc(CN(C)C(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1 12736244 LBCORVBHISENGO-UHFFFAOYSA-N 452.352 4.451 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)N(Cc1ccc(F)cc1)C1CCCCC1 12768590 USVWDIAGYBJPCB-UHFFFAOYSA-N 483.609 4.372 0 40 JIAB COc1ccc(CNC(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC 12772734 XCQGFKOSFXKKOD-UHFFFAOYSA-N 469.950 4.112 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1Br 12784045 WFYZPGKCUPGWBB-UHFFFAOYSA-N 451.386 4.073 0 40 JIAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 12910497 JTUCBNYXLXRYIO-HYCNBMAASA-N 457.574 4.045 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(=O)N3CCC[C@@H](C)C3)nc2c1 12912773 KFXPXARSRPQNDH-RTBURBONSA-N 493.629 4.165 0 40 JIAB C[C@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12991089 BWHHKNPGCQRLKI-IBGZPJMESA-N 493.585 4.129 0 40 JIAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504628 RDLZPRJWWSHPIJ-HHHXNRCGSA-N 468.605 4.258 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506966 PXYDEERHPPXVKB-DEOSSOPVSA-N 481.499 4.121 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1 13584722 WDLYZCDLCXTHLX-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2C)cc1 13679902 FUZLWACHXBCAGC-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 14022775 DPPLKEXTQWSKLN-IZZDOVSWSA-N 450.969 4.145 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 14070977 IAFQMJYCQLFKKZ-QFIPXVFZSA-N 453.564 4.037 0 40 JIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)cc1 14403307 FCLVKKJLKZCYAF-HXUWFJFHSA-N 450.543 4.085 0 40 JIAB C=CC(C)(C)[C@]12C[C@@H]3c4nc5ccccc5c(=O)n4[C@@H](C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 14855769 XTLQWSBGQKPGCF-DPVGMECPSA-N 468.557 4.087 0 40 JIAB biogenic O=C(CSc1nnnn1-c1ccc(Cl)cc1)Nc1nc(-c2cc(F)ccc2F)cs1 15226311 RPNSYMWCZICZRF-UHFFFAOYSA-N 464.910 4.448 0 40 JIAB CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 15320450 JEXSZTVPKBXZFV-UJOCQTKCSA-N 497.570 4.392 0 40 JIAB O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3cccc(F)c3)C[C@H]12 15709482 TYDAKCKOARWBAX-JOCHJYFZSA-N 463.896 4.065 0 40 JIAB biogenic,in-vitro C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccccc1 16050643 DTLNOJWGFFSFES-HNNXBMFYSA-N 462.889 4.175 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)S2)cc1 16161850 GJFMYAUFMSLDRU-AXGSUTNPSA-N 493.379 4.083 0 40 JIAB COc1ccc(CN(Cc2cc(=O)oc3ccc(C(C)C)cc23)[C@H]2CCS(=O)(=O)C2)cc1OC 16742549 NNKQWKGYUJXYEF-NRFANRHFSA-N 485.602 4.123 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)cc1 16953688 JNBPQRVSIXGBRL-UHFFFAOYSA-N 450.560 4.014 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2cccc(OC)c2)cc1 18195013 QPWCHPNCYWEUFH-DEOSSOPVSA-N 489.597 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1sc(-c2ccccn2)nc1C 19199998 ICYMSFKYSLHVOT-UHFFFAOYSA-N 456.593 4.249 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19820752 NBAWXRSYNQNWFZ-JWQCQUIFSA-N 499.567 4.412 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 20017940 QCYHIGQRGFHJQN-AWEZNQCLSA-N 471.406 4.280 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 20023093 RSTXHWYIOQCLLX-INIZCTEOSA-N 474.966 4.406 0 40 JIAB CCCCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nc2sc(C)c(C)c2c1=O 21239928 LWVHBGCGEHBOIA-UHFFFAOYSA-N 494.664 4.168 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22427908 CDZVGACYSXTVKZ-IBGZPJMESA-N 468.575 4.085 0 40 JIAB O=C1C[C@H](N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1Sc1ccccc1 22564563 NSVICTVSNJQHBV-DEOSSOPVSA-N 457.599 4.288 0 40 JIAB CC(C)c1ccccc1OC[C@@H](O)CN1C(=O)N[C@](C)(CCc2ccc(OC(F)F)cc2)C1=O 24097855 JACAJZMCTJTVPB-AVRWGWEMSA-N 476.520 4.094 0 40 JIAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 25173961 NSBHFVHQXLAPAQ-QFIPXVFZSA-N 471.005 4.010 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)nc2s/c(=C\c3cccc(Oc4ccccc4)c3)c(=O)n12 27023115 IOGITGKBXPUFFI-ULJHMMPZSA-N 452.535 4.355 0 40 JIAB O=C(c1cc(Cl)nc2ccccc12)N1CCN(Cc2nc(=O)c3c4c(sc3[nH]2)CCCC4)CC1 31154320 WCAGSBURPLOEDH-UHFFFAOYSA-N 494.020 4.023 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCc2ccc3c(c2)OCCO3)c(OC)c1 31352469 LWCKFPNBSBVLAY-UHFFFAOYSA-N 485.540 4.300 0 40 JIAB CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCC(c4noc5cc(F)ccc45)CC3)cc2O1 31810266 VGMOZACKYPFEFQ-UHFFFAOYSA-N 468.481 4.201 0 40 JIAB CCN(c1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)cc1)C(C)C 32957812 LIZQEOYXXTUWIE-UHFFFAOYSA-N 455.580 4.344 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@]32C(=O)N(C)c3c(Cl)cccc32)cc1 36353389 IFENXIRZLQQECO-QHCPKHFHSA-N 468.918 4.380 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)n2c1 36395575 CKBRUZNLQXYHPX-UHFFFAOYSA-N 474.995 4.284 0 40 JIAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 38772454 JSERBFMEUPOZRW-UHFFFAOYSA-N 456.593 4.075 0 40 JIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 38850413 UEGUDDDQFZXYQA-UHFFFAOYSA-N 455.624 4.345 0 40 JIAB O=Cc1cc(I)cc(I)c1OCc1ccccc1 39362088 KGZCCGFUCVHJJR-UHFFFAOYSA-N 464.040 4.287 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1 39977872 RUVLRYYOCRNRSD-ZDUSSCGKSA-N 456.296 4.226 0 40 JIAB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1 40399193 CNYWULCDNFMCKM-FQEVSTJZSA-N 467.485 4.370 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 44939490 RWAMADDETSWRGM-UHFFFAOYSA-N 493.629 4.193 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccc(F)cc2F)o1 51317342 WIMODTWWPURARA-UHFFFAOYSA-N 455.866 4.124 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 51357904 JNRCGALYRMTKAI-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]2C1 100399246 DXSZBUJOEPTEGZ-NPFVIJTESA-N 478.932 4.144 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1CC 101164234 UUKQFNNJWRVTTM-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(F)cc4)[C@@H]3C2=O)c(C)c1 101344407 VPRXRDPJHMXWLO-LIONHTAISA-N 467.500 4.204 0 40 JIAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 103715827 CQCNPCNCSVMGMP-SFHVURJKSA-N 492.373 4.371 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@H](C)[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 104066639 MAIRNOZOLLQOQZ-WLNGXOFQSA-N 450.572 4.161 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OCC 108981545 IOHISYCQHYGGRI-VXLYETTFSA-N 462.474 4.437 0 40 JIAB CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H](C(C)=O)[C@@]13C)[C@H](OC(C)=O)C[C@@H]1C[C@H](OC(C)=O)CC[C@@]12C 123282057 FMUPNCPXKLFJKC-GXNNKPOOSA-N 476.610 4.249 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccccc2)c(OC)c1 197656376 AGXPAIJMSDLQJZ-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccccc2)cc1 223742646 XANOVAKPJQQGRV-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 224446258 VNTFKHMTCQNUDW-NSHDSACASA-N 495.812 4.307 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccccc1CN1CCCC1)S(=O)(=O)c1ccccc1 224759806 XEEFTUWAIMILAC-UHFFFAOYSA-N 491.657 4.357 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C 224925282 HCZYMLZVFITYLQ-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(C)c(C)c2)cc1 224984548 JHDLETDCZZMIEB-UHFFFAOYSA-N 493.629 4.282 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1 225260265 ICNSFGGXHPLQAA-SFHVURJKSA-N 461.400 4.470 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225936269 JJKYSKZNWVIMGN-NRFANRHFSA-N 466.603 4.380 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN2C(=O)c2cccc(-c3cncnc3)n2)n1 257222324 DSVWVLIGCJRCLY-OAQYLSRUSA-N 457.925 4.209 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2ccccc2Br)C1 257236261 HBJNPKUMMUNRFA-QFIPXVFZSA-N 479.802 4.208 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCn3cccn3)CCOCC2)c1 257337285 YSEBBJAFSQAIFC-UHFFFAOYSA-N 451.542 4.244 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccccc3OC)cc2)cc1OC 260743593 MKJNJSFIRKYHTM-QGZVFWFLSA-N 484.574 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3CCCCC3)Oc3ccc(Cl)cc32)cc1 260844030 DMKNWPBIMWSLJP-JOCHJYFZSA-N 462.999 4.301 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 408590741 KTBFDIUQJVCKLH-UHFFFAOYSA-N 456.486 4.206 0 40 JIAB CCc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)cc1 408614321 AWKYTAVYMRWEQC-UHFFFAOYSA-N 491.657 4.410 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1 408636333 OLQGRQMQUULIJM-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408644523 GZWPAEQOCYJPDL-HDICACEKSA-N 489.355 4.417 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 408667713 JWAOGRLKCPHIEV-QGZVFWFLSA-N 462.468 4.365 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@H]21 408668636 VGAIJQMXHQSJIB-RFVSGWPVSA-N 486.446 4.203 0 40 JIAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 409059866 YCUGXDQXWJIPLW-HNNXBMFYSA-N 491.824 4.133 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409125569 BBTXURCMLXUYEJ-LJQANCHMSA-N 495.601 4.412 0 40 JIAB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)NC4CC4)c4ccccc34)C2=O)cc1 409129065 UETKABOBMLOIJD-FMCGGJTJSA-N 473.554 4.148 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)cc1 409365842 PDNGNRFWRJUSPR-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 409381710 ITUQJOULJLPLGH-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)cc1 409411762 KZBRNOGCQHWFRO-UHFFFAOYSA-N 454.552 4.358 0 40 JIAB CCOc1cc(CNc2ccc(N3CCN(C(C)=O)CC3)cc2)cc(Br)c1OC 624002 LXEJCXAYIYVSJQ-UHFFFAOYSA-N 462.388 4.137 0 40 JIAB O=C(CCn1cnc2ccccc2c1=O)Nc1nnc(SCc2ccccc2Cl)s1 665961 QCBXQBJDHAGHAG-UHFFFAOYSA-N 457.968 4.223 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)cc1 687680 RQWRRESMCJTPBE-UHFFFAOYSA-N 456.593 4.156 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1NC[C@@H]1CCCO1 704068 SRYJUCPEYWQECV-ZDUSSCGKSA-N 453.314 4.121 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 926184 BDGIDFRIHXPBTA-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927563 IAJJJAOJWSQWNO-UHFFFAOYSA-N 464.595 4.292 0 40 JIAB COc1ccc(Br)cc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)Nc2ncnn21 936209 ZDTLREXXLWTOIE-LJQANCHMSA-N 455.312 4.082 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2OC)cc1 1221431 XAHLIQCZYLZLCD-UHFFFAOYSA-N 474.542 4.460 0 40 JIAB Cc1cc(C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c(Br)c1 1266832 WWSRWVGOSZLOSE-UHFFFAOYSA-N 488.426 4.388 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1 1382336 BDQGNLDZPQAEFD-RUZDIDTESA-N 456.594 4.195 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21 2108526 RHVWBFNMFCNXLA-CUBQBAPOSA-N 483.543 4.243 0 40 JIAB biogenic Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)n2)cc1 2143713 RHZDVRGANSMKMV-UHFFFAOYSA-N 456.984 4.475 0 40 JIAB O=C(CSc1nnnn1-c1ccccc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 2435657 CKMGBKXAXQNDJS-UHFFFAOYSA-N 476.509 4.459 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3ccc(C)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 2693473 FOOWLEYURWDGEU-UHFFFAOYSA-N 479.554 4.217 0 40 JIAB CN(c1ccc(OCC(=O)N2CCc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1 3238891 VPBOATDGMPNELI-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB COC(=O)c1ccc(CNC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)cc1 3270331 MMSFHCKLEDCLJE-UHFFFAOYSA-N 460.511 4.223 0 40 JIAB CCOc1ccccc1[C@H]1Nn2c(nnc2C(F)(F)F)S[C@@H]1C(=O)c1ccc2c(c1)OCCO2 3338020 LUGUAAMZZOZUAH-MJGOQNOKSA-N 492.479 4.109 0 40 JIAB Cc1c(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)oc2ccc(Br)cc12 3352934 QIQDCWGDCMKASR-UHFFFAOYSA-N 491.363 4.338 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1 3391997 UUOXZMQPPXUUFO-UHFFFAOYSA-N 477.630 4.399 0 40 JIAB CC(C)N(C(=O)COC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1)c1ccccc1 3457560 XDFWQTDUFQOYKM-UHFFFAOYSA-N 466.559 4.110 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)NCc1ccc(F)cc1 3486954 PVFPSILLEPUQIY-GOSISDBHSA-N 465.554 4.153 0 40 JIAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078231 YJQKVPUKNYYIOH-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 6878440 BTSOTLDHOWHLKX-UHFFFAOYSA-N 459.959 4.081 0 40 JIAB Cc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CSc2nnc(COc3ccccc3)o2)cc1 8677135 DOMCALUURUWDEG-UHFFFAOYSA-N 494.617 4.137 0 40 JIAB aggregator COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2ccccc2)cc1 8861084 XOZHWDKGDGQXSQ-QHCPKHFHSA-N 470.558 4.141 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C)CCc1ccccc1 8876178 WYENAOCVRLHAJH-CQUDIQMESA-N 493.673 4.313 0 40 JIAB biogenic CCc1ccccc1-n1c(-c2ccc(Cl)cc2Cl)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 9015468 ZFBYRYJENQHAKC-UHFFFAOYSA-N 468.344 4.212 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1C 9160395 JLTFVLRMLSOOPA-CQSZACIVSA-N 481.959 4.142 0 40 JIAB O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9366845 WODGQLXVDOJATR-UHFFFAOYSA-N 492.623 4.396 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)Cc3cccc(C)c3)scc12 9381448 QAHBHUDJKHCASA-UHFFFAOYSA-N 461.543 4.422 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 9447880 UOKHQXNWWQVTOK-UHFFFAOYSA-N 453.951 4.276 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 9588658 WJFWHDWRCFLTGU-UHFFFAOYSA-N 451.862 4.153 0 40 JIAB COc1ccccc1C(=O)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 9594446 NOUIVLWIIMEZPS-XMMPIXPASA-N 466.331 4.465 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1ccc(Br)cc1 9602520 PDQPJRBAZFCNPZ-JTQLQIEISA-N 497.216 4.303 0 40 JIAB CCOc1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccsc23)cc1 9971135 SHWZRLZPIRZTTF-UHFFFAOYSA-N 451.533 4.314 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(Br)c1 9986330 FJORRDBHFWHLIQ-UHFFFAOYSA-N 487.375 4.461 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2ccc(-c3csc(C)n3)s2)C(C)C)cc1 10105322 SEYNCIUIQMPFAE-FQEVSTJZSA-N 463.650 4.108 0 40 JIAB Nn1c(COc2ccccc2F)nnc1S[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 10276338 FJJOIMOQGOQFIK-NRFANRHFSA-N 467.501 4.321 0 40 JIAB COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3)nnc2[C@@H](C)N2CCCCC2)cc1 10398856 MDEITLAHPBSRTI-QGZVFWFLSA-N 451.596 4.214 0 40 JIAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cccc2ccccc12 11469755 AXDBTVMENFNTHC-MRXNPFEDSA-N 486.977 4.462 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)N3CCCCC3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 11695907 DFCKYKCASMHZFJ-UHFFFAOYSA-N 455.605 4.323 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(C)c(Cl)c2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415307 WWCQLXBNBBFXKS-UHFFFAOYSA-N 498.952 4.233 0 40 JIAB COc1ccc([C@@H](NCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C2CC2)cc1 12522904 FYWVWFXXIOBFNU-QHCPKHFHSA-N 463.500 4.230 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1 12540126 VVUYBOIZQTYNDE-DEOSSOPVSA-N 462.575 4.113 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1c(Cl)cccc1Cl 12605563 QTMFZDCMIGVIMY-UHFFFAOYSA-N 493.434 4.368 0 40 JIAB CCOc1cc(NC(=O)c2ccccc2C(=O)O)c(OCC)cc1NC(=O)c1ccccc1C(=O)O 12638532 GDLMVMGHSFRETA-UHFFFAOYSA-N 492.484 4.385 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)c1 12761147 NZSMZCNYPJMVRS-SANMLTNESA-N 473.573 4.280 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 12780309 WLXMGLMMTQKJFL-CVDCTZTESA-N 497.548 4.156 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13032023 AYIHCLAIHIKTLF-QHCPKHFHSA-N 463.538 4.001 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13032222 RWYOTQIGYRYAOZ-DEOSSOPVSA-N 459.550 4.412 0 40 JIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@H]1CC(=O)N(c2ccccc2Cl)C1 13058535 QFWVZUHOGUGTDI-KRWDZBQOSA-N 466.994 4.346 0 40 JIAB Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2 13123475 YAMAWEHHRSSRNW-RHSMWYFYSA-N 452.506 4.227 0 40 JIAB O=C(NC1CC1)/C(=C/c1ccc(SC(=S)N2CCCCC2)o1)NC(=O)c1ccccc1 13579935 QNCAQWHPVRNKIZ-CYVLTUHYSA-N 455.605 4.192 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 13909377 MBXYDENEUAXITE-UHFFFAOYSA-N 466.968 4.340 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 14405083 RAAFYGIFVLEBKO-UHFFFAOYSA-N 466.501 4.163 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCCC2)o1 15860427 CBYGMHMUWJLTOL-QGZVFWFLSA-N 459.340 4.414 0 40 JIAB Nc1nc(COC(=O)COc2ccc(C3SCCCS3)cc2)nc(Nc2ccccc2)n1 16047180 UJRUZLAOKXHBIF-UHFFFAOYSA-N 469.592 4.188 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 16189165 MAAZJUJRIWGFDB-UHFFFAOYSA-N 498.377 4.500 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199934 LNWQHUDWNCCNDZ-UHFFFAOYSA-N 474.538 4.019 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(CN2CCCCC2)cc1 19932434 HTRYXNXXEZQXKH-UHFFFAOYSA-N 450.564 4.121 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 20010710 BYPBVISWGYSJMR-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Br)c3)CC2)cc1C 20018180 LYJZMDDBXYAGPW-MRXNPFEDSA-N 495.439 4.044 0 40 JIAB COc1cc(CN2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC 20228315 GPZAGPUOXJFEME-DEOSSOPVSA-N 466.622 4.406 0 40 JIAB CC(C)OCCCNC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448730 KTNCDYBFAOXGJJ-INIZCTEOSA-N 450.988 4.025 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21935859 IBQLAOBSHXKTRZ-VQTJNVASSA-N 450.564 4.460 0 40 JIAB COc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)C2CCCCC2)ccc1OCC(N)=O 22536520 IWZGTRGFUXBQCW-UHFFFAOYSA-N 454.567 4.322 0 40 JIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 22578776 FHSIMIQQXGGYCW-UHFFFAOYSA-N 467.376 4.260 0 40 JIAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4ccccc4C(F)(F)F)ccc23)cc1 22610770 FIONECOTCIZJLF-UHFFFAOYSA-N 451.408 4.431 0 40 JIAB COc1cc(NC(=O)CSc2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)cc(OC)c1 22706536 ZYYJGDNXSFNNOL-NHCUHLMSSA-N 470.547 4.040 0 40 JIAB COc1cc(CC(=O)Nc2ccc(F)c(-c3nnc4n3CCCCC4)c2)cc(OC)c1OC 22764278 PURPBMXNXJPWIW-UHFFFAOYSA-N 454.502 4.018 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)CC2=O)cc1 23150343 BTQYQFKYZKBOMF-INIZCTEOSA-N 499.976 4.141 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(C)c(Cl)c4)CC3)n2)cc1 23184870 WQLDLZMALVRVSH-BJMVGYQFSA-N 452.942 4.065 0 40 JIAB CS(=O)(=O)Nc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 24895795 UWSMXFOABBSFNH-UHFFFAOYSA-N 452.561 4.479 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 28295043 BSAGTKGJHCSTKJ-RYQGLZBHSA-N 474.607 4.423 0 40 JIAB Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cccc(Br)c3)n2)c1 32623790 LKGGRKQYUJVNIZ-UHFFFAOYSA-N 481.755 4.394 0 40 JIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1ccc([C@@]2(C)NC(=O)NC2=O)cc1 32932443 JWZJWDMJNYUNJZ-HHHXNRCGSA-N 484.512 4.331 0 40 JIAB COc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1 33026070 NBSWALIYTJBAOG-UHFFFAOYSA-N 461.543 4.321 0 40 JIAB Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)N1CCN(c2ccccc2)CC1 38487593 XAEMOMHAKRWQDH-UHFFFAOYSA-N 462.554 4.109 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3nc(N4CCC[C@@H](C)C4)sc23)cc(OC)c1OC 38487613 HBDAUGBGMRZLNM-CYBMUJFWSA-N 489.623 4.079 0 40 JIAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44871893 WAHLLDMXEVXOGX-INIZCTEOSA-N 484.449 4.060 0 40 JIAB CCOc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57316685 XICLYRVOZSMXHT-UHFFFAOYSA-N 475.895 4.132 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@H](C)C(=O)N(C)C)c2c1C 57763594 VDQVJZIKFVVJHM-CQSZACIVSA-N 458.609 4.357 0 40 JIAB O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccc(Br)c1 59488043 NZWMOCJMINTDNK-UHFFFAOYSA-N 457.305 4.229 0 40 JIAB CCN(CC)Cc1cccc(CNC(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2OC)c1 65623959 RBEPGQVCKNZWGB-JOCHJYFZSA-N 458.002 4.111 0 40 JIAB Cc1ccc(F)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21 67318567 ICEGKZFRPHWNHV-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)[C@H]1C[C@@H]2CC[C@@H]1C2 102225293 IITFZHWEZVZAEG-NHSHWBJMSA-N 458.603 4.296 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1 103023331 WAIRFQFSKLYDKH-LPSPBKCASA-N 469.324 4.371 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 108193210 BPYYXMWAJPQSQI-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223081818 ONRJGEPUNPIMDC-QGZVFWFLSA-N 491.426 4.477 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C 223201791 GYAKQIWIFNOWBY-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 223452569 WSHKTOREYVEQNK-GOSISDBHSA-N 492.648 4.022 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223783168 KGZNTDCOHLEIPC-INIZCTEOSA-N 468.963 4.181 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 223784327 OHDQPDGWUDSLGH-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(F)cc2)cc1 223910778 JWDPZCNFZAMIBW-LJQANCHMSA-N 470.566 4.340 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224036648 ZHUJZJCHCRFRLO-HXUWFJFHSA-N 453.004 4.005 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224066946 LVRGKBHJJIJPSM-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccccc1F 224754434 FJGWBOVMYJRLNT-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB O=C(NCCCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225551662 KSNKQTOIWGSSGO-QGZVFWFLSA-N 455.407 4.143 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)c1 225935244 QYAQJAXLUXGIGF-UHFFFAOYSA-N 454.567 4.292 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)COc3ccc(C)cc3OC)C2)o1 257201205 AGTJIUKQHYRHDZ-HXUWFJFHSA-N 450.535 4.376 0 40 JIAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)c2cccc(Oc3ncccn3)c2)N1Cc1ccccc1 257222985 DVJINYXMYHHGKK-RPWUZVMVSA-N 456.546 4.455 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H]2c2cncc(-c3nc(C)c[nH]3)n2)cn1 257233922 GRJNNXDYDDXOQD-QHCPKHFHSA-N 454.534 4.147 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3cc(Cl)cn3)C2)n1 257253141 JXSJHHQAKMDUMT-INIZCTEOSA-N 459.381 4.119 0 40 JIAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2CC(=O)NCc2ccccn2)n1 257256420 KLKJTUSHCYTIBH-JOCHJYFZSA-N 465.001 4.101 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC[C@@H](Cc2cccc3ncccc23)C1 257309443 UAYSNSFVFMPECR-NRFANRHFSA-N 457.574 4.331 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3C(=O)c3ccccc3OCC(=O)O)O[C@@H]21 257325399 WSTZXTOKDPWVQN-SMISUXHESA-N 495.572 4.471 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 260810703 JMOXSVOFCDIZMS-MGPUTAFESA-N 466.550 4.318 0 40 JIAB CCCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC1(CNC(=O)OCc2ccccc2)COC1 306145630 LAJIUMKLFKBTPB-DEOSSOPVSA-N 498.620 4.013 0 40 JIAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)NC12CC3CC(CC(C3)C1)C2 408545098 YPFMMZIGFDABKN-UHFFFAOYSA-N 463.401 4.117 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2cccc(Cl)c2Cl)cc1 408545763 NYTLDVBGFPYADN-UHFFFAOYSA-N 453.347 4.407 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408588228 CZWOUTZFFMEVST-UHFFFAOYSA-N 497.583 4.064 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408590076 GXDMTYZFKGBVBS-UHFFFAOYSA-N 464.893 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1Cl 408592687 LISVOIIDEBHSDT-UHFFFAOYSA-N 487.405 4.440 0 40 JIAB COc1cc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(OC)cc1Cl 408625246 WCKDCTXAQLIWJD-UHFFFAOYSA-N 481.785 4.064 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccc(F)cc2)cc1 408629508 CKJVRNNTXMKIHE-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408660172 WJXXGIYYAOFAGY-PKOBYXMFSA-N 454.885 4.061 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]21 408661518 XFYCOKKYTPQWBX-XFHNUULXSA-N 477.369 4.492 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1cccc(C(=O)O)c1 409253141 YUEWMIRCGWDTJT-FYJGNVAPSA-N 458.470 4.065 0 40 JIAB Cc1cc(C)cc(C(=O)NC[C@H]2CC[C@@H]3CN(C(=O)c4cccnc4)c4ccccc4CN23)c1 585110141 NNEPZJMCUBGOSU-JWQCQUIFSA-N 454.574 4.122 0 40 JIAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)CN2C(=O)COc3ccc(Cl)cc32)n1 585183561 UDJRSLREJVCYHV-LJQANCHMSA-N 479.968 4.133 0 40 JIAB O=C(c1cnccn1)N1CCOc2ccccc2CCCCC2(CCN(C(=O)C3CCC3)CC2)C1 643574228 KCHRDTSKHGHCLI-UHFFFAOYSA-N 476.621 4.133 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(C(=O)N(C)C)cc3)CCCC[C@H]12 2037980995 PRACIBANWPUBKS-KAYWLYCHSA-N 493.648 4.073 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 884887 LYFDZVXLQYREGS-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB C[C@@](O)(CS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391974 PKMGQHJRRQPUPG-MRXNPFEDSA-N 456.269 4.176 0 40 JIAB Cc1cc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)c2ccccc2n1 1462431 MRKXWJWAKRAWGU-UHFFFAOYSA-N 471.538 4.356 0 40 JIAB CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2105351 TXXCTOJGFAWEIN-SIKLNZKXSA-N 452.352 4.025 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1 2225102 GHLSOIUTNATWJF-UHFFFAOYSA-N 480.590 4.023 0 40 JIAB COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 2317015 VENPWJNUHWHMSM-JOCHJYFZSA-N 451.906 4.116 0 40 JIAB Cc1ccc(-n2ncc3c(=O)nc(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)[nH]c32)cc1C 2718018 VHWBLXYTNUQPFY-UHFFFAOYSA-N 489.479 4.355 0 40 JIAB COc1ccc(N2C(=O)C[C@H](N(Cc3cccs3)C(=O)Nc3ccc(F)cc3)C2=O)cc1 2728063 GPHPCEBQONZITM-FQEVSTJZSA-N 453.495 4.262 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 4122825 OSOVIZKKIRPLQZ-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)n2-c2ccccc2)cc1OC 6077377 SKRFMSFHFBIEJP-UHFFFAOYSA-N 452.580 4.302 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NCc1ccccc1 6093642 GIOMNDOLLGPNOX-AWEZNQCLSA-N 478.979 4.064 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)c1 6904184 CRUKZDGZMYXJKG-UHFFFAOYSA-N 488.569 4.423 0 40 JIAB O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)Nc3ccc(F)cc3)C1)C2)NC1CCCCC1 8300378 FPNRQEVQTAGCAL-DLBZAZTESA-N 467.545 4.093 0 40 JIAB biogenic,in-vitro COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1 8594493 FLZPFLCEMROBIJ-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB aggregator COc1cccc(CNC(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)c1 8791620 GBCJVFNNVWATDV-UHFFFAOYSA-N 451.519 4.217 0 40 JIAB biogenic O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8839835 NDJILFUCNQXNRF-JOCHJYFZSA-N 464.522 4.161 0 40 JIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)c(OC)c1 8852962 VAJFEWACDHYELF-UHFFFAOYSA-N 457.577 4.381 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccccc1NC(=O)NC(C)C 8884342 PCYWDIOREJDYFS-UHFFFAOYSA-N 488.610 4.042 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)nnc1-c1ccccc1F 8897613 YIDVUOPKKSUJGD-UHFFFAOYSA-N 489.576 4.325 0 40 JIAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1cccc(Cl)c1 8968224 AGKVLTZILQLBCW-KRWDZBQOSA-N 459.973 4.034 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2OC)cc1 8986867 VUZQJWOHNRKFQO-UHFFFAOYSA-N 464.474 4.092 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c2ccccc21 9117947 QDPQZRFHQYDPQS-LJAQVGFWSA-N 495.535 4.266 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)C1=O 9119913 GCZCXWOQRPWURR-WRONEBCDSA-N 498.583 4.364 0 40 JIAB CCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1 9223691 KXXVCXJJHOFEBK-DQEYMECFSA-N 466.541 4.462 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 9234443 FFYBUTUWGSOWOR-GOSISDBHSA-N 477.948 4.270 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C)n1C1CCCCC1 9245152 ULOKANYPTTXANI-UHFFFAOYSA-N 491.683 4.306 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1 9296139 XVNUKGOZEPRCBO-KQWNVCNZSA-N 488.565 4.422 0 40 JIAB CCn1c(COc2ccc3ccccc3c2C)nnc1SCC(=O)Nc1nnc(C)s1 9328498 BPMLOCHELDZWCY-UHFFFAOYSA-N 454.581 4.229 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1C[C@H]1COc2ccccc2O1 9336341 NBDWTYXNTQTHHT-IBGZPJMESA-N 475.574 4.110 0 40 JIAB Cc1ccc(-c2noc(CN(C(=O)CN(C)S(=O)(=O)c3ccccc3)C3CCCCC3)n2)cc1 9355747 PASGPRDWMVSLGI-UHFFFAOYSA-N 482.606 4.027 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NCc1ccccc1 9382817 GYVCISVXCKLNTR-UHFFFAOYSA-N 487.610 4.101 0 40 JIAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1cccc(Br)c1 9499453 IQQGMUQBUJGLPW-UHFFFAOYSA-N 454.353 4.368 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 9514005 PBMSLBYAEUMJQE-JQIJEIRASA-N 470.616 4.218 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 9588868 ITMATLQOPQAZAE-OAHLLOKOSA-N 483.619 4.042 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nc2ccccc21 9670083 OLASJTILCORUKH-UHFFFAOYSA-N 452.001 4.480 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc32)cc1 9708658 ZNRUTJWBCJTUSJ-UHFFFAOYSA-N 478.542 4.216 0 40 JIAB Cc1ccccc1Cn1c(=O)n(CC2CCC(C(=O)NCc3ccco3)CC2)c(=O)c2sccc21 9725868 KSMPQSBKGFCRSE-UHFFFAOYSA-N 491.613 4.297 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1C 9728318 RFISHOADCUQSRN-LJQANCHMSA-N 450.564 4.018 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc(N4CCOCC4)n3-c3ccccc3C)c2C)no1 9779974 OLKDVYKCQHFXBP-UHFFFAOYSA-N 492.605 4.091 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 9846794 XQUBMNOHNDDRIT-XDKREJCVSA-N 468.619 4.462 0 40 JIAB CCc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccccc2)cc1 9892223 LXZYICYECGVWMO-VWLOTQADSA-N 454.526 4.498 0 40 JIAB COc1ccc(NC(SCc2cccc3ccccc23)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974028 CVJHFNQRMNGTFH-UHFFFAOYSA-N 461.543 4.456 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1cc(C(F)(F)F)ccc1Cl 10281081 NZPMKDIQISWTQV-UHFFFAOYSA-N 498.951 4.314 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCSCc2ccccc2)cc1 10338387 PTIQWWKHZLIWSE-UHFFFAOYSA-N 472.607 4.455 0 40 JIAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1OC 10449523 MRSCSMGWNTZDKL-UHFFFAOYSA-N 480.586 4.187 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2 11766971 OXAUVGQJEVPWSI-RDGATRHJSA-N 460.530 4.057 0 40 JIAB biogenic COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NC[C@@H]3CCCO3)c3ccc(OC)cc3)n2)cc1 12176626 JIRXCQHFECQSAH-LEWJYISDSA-N 468.579 4.008 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 12559924 URYDGOXOVLWSJB-SFHVURJKSA-N 451.741 4.016 0 40 JIAB CCCN(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)[C@@H]1CCS(=O)(=O)C1 12768695 MBMTUNVRRAKLPE-MRXNPFEDSA-N 479.624 4.015 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c2c1=O 12786092 COFLHQVOVYESRX-KSKOPSKJSA-N 475.680 4.287 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)cc1 12833749 QBDYQEWBUAQIFE-GFCCVEGCSA-N 466.592 4.153 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 12856062 ZSUHJWSJMBYERV-UHFFFAOYSA-N 498.992 4.031 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1F 13030795 DXLALHPVTPATCF-SANMLTNESA-N 488.567 4.211 0 40 JIAB O=C(c1cccs1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083641 KISPLPIVSTWMGN-GFCCVEGCSA-N 489.388 4.363 0 40 JIAB Cc1ccc(C)c(Cn2c3ccccc3n3c(SCC(=O)N4CC(=O)Nc5ccccc54)nnc23)c1 13084119 IBAZLZLAFKSEJS-UHFFFAOYSA-N 496.596 4.427 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)C1=O 13095794 QBEWJNRUHOQDPH-OVONHWGFSA-N 498.583 4.256 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 13110057 XFNSBHHJBCXGGO-MRXNPFEDSA-N 476.649 4.094 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500874 OKAIJRAYQLFBIP-JTHBVZDNSA-N 466.630 4.491 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1 13509611 KQFTXKVPYYEMFG-UHFFFAOYSA-N 456.612 4.269 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc1OC 13567288 KZSVNZYYNGTEDZ-OAHLLOKOSA-N 457.939 4.207 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 13668280 RMTHYNXLBGYTPS-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1ccc(-c2nn3c(CCc4c(C)nn(-c5ccccc5)c4C)nnc3s2)cc1OC 13732137 KBIGPWPSANRSHD-UHFFFAOYSA-N 460.563 4.458 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1cccs1 16700051 CVTPKGFLLPFLJI-SRKIZSPNSA-N 496.997 4.383 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)c(O)n2)sc2c1CCCC2 16777219 JBKTYWJJRBPSFL-UHFFFAOYSA-N 484.603 4.400 0 40 JIAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H](C)O)C(=O)Nc1cccc(Br)c1 17049802 LCQSXZLVEXIFOG-NEPJUHHUSA-N 496.814 4.313 0 40 JIAB O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)Nc1ccc(Br)cc1 17836026 OTRXTNRKDZVPQG-UHFFFAOYSA-N 450.383 4.357 0 40 JIAB O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCC2)c1ccc(F)cc1 19924436 BQJXGYKVFRPHBX-UHFFFAOYSA-N 453.539 4.179 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)CCOc1ccc(Cl)cc1)C2=O 20936666 UZZUYNKBKIUIOG-UHFFFAOYSA-N 464.006 4.094 0 40 JIAB CCOc1ccc(-n2c(C)c(C)c3c2ncn2nc(CCCN4C(=O)c5ccccc5C4=O)nc32)cc1 21801414 VRUHWYUNICADET-UHFFFAOYSA-N 494.555 4.313 0 40 JIAB COc1ccc(CN2CCN(Cc3nc4scc(-c5ccccc5)c4c(=O)[nH]3)CC2)cc1F 22916386 MVEBPCHOBKIOQZ-UHFFFAOYSA-N 464.566 4.117 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(CO)cc2)sc(-c2ccccc2)c1C 23646586 FWECCJLHFONLON-UHFFFAOYSA-N 453.516 4.188 0 40 JIAB Cc1ccccc1N1C(=O)NC(=O)/C(=C(\NCCc2c[nH]c3ccccc23)c2ccccc2)C1=O 25180702 QXIMUIPQSPIFJV-OCOZRVBESA-N 464.525 4.303 0 40 JIAB O=C(Cc1csc(-c2ccccc2Cl)n1)N1CCN(C(=O)c2ccc(Br)o2)CC1 32279543 JSQQBEOPGRMQHC-UHFFFAOYSA-N 494.798 4.346 0 40 JIAB O=C1C[C@@]2(CSc3[nH]c(=O)sc3[C@H]2c2ccccc2O)C(=O)N1c1ccccc1C(F)(F)F 32594707 HQKYVWWVKXFEIB-IERDGZPVSA-N 492.500 4.348 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)ccc1O 32623140 YEGRNOPYNITXJI-OAQYLSRUSA-N 456.926 4.048 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 32876694 HESSTLLCBKEJNB-HNNXBMFYSA-N 453.010 4.262 0 40 JIAB COC(=O)c1cccc(Cn2cc(/C=C3/SC(=O)N([C@@H](C)C(=O)OC)C3=O)c3ccccc32)c1 33685151 QEYGXWGROSHPQW-NGZBARDMSA-N 478.526 4.074 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(c1ccccc1)c1ccccc1 34931651 YAFOIEIVIAJBCG-INIZCTEOSA-N 473.392 4.022 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1nnc(NC2CCCCC2)s1 35153274 ZFHBYUIIXZNFFL-UHFFFAOYSA-N 482.075 4.193 0 40 JIAB CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1c(F)cccc1Cl 38202970 JNYCBTUTLQBHCF-MRXNPFEDSA-N 495.736 4.395 0 40 JIAB COCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)cnc2c1-c1cccc(Cl)c1 38829835 YKQBLPVDVSJUIC-UHFFFAOYSA-N 475.980 4.467 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Br)cc3F)c2=O)cc1 40478455 FQFNWINWFGYJMN-UHFFFAOYSA-N 496.336 4.060 0 40 JIAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4cccnc4)n3)cn2)cc1 49155247 JNUSGXMYWWSGMU-NRFANRHFSA-N 456.506 4.125 0 40 JIAB biogenic,in-vitro CCCn1c(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)nc2ccsc2c1=O 57425229 GNUTZFKDCSVKLJ-UHFFFAOYSA-N 453.973 4.269 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc2scc(-c3ccccc3Cl)n2c1=O 64788031 HUGUEVRSCFYXSZ-UHFFFAOYSA-N 499.932 4.133 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 67205711 BGWJCXSYYAEQJG-UHFFFAOYSA-N 498.004 4.499 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289113 CLFAGUWCZFTQFW-UHFFFAOYSA-N 493.317 4.169 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)c2cc1C(C)C 89608984 FQLUDDQEHWNOJR-UHFFFAOYSA-N 475.010 4.385 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 97497916 NXEUHYNOOZVOSO-YCWZKWCFSA-N 493.563 4.100 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102354320 KDNZJEKZVUAXBB-ISGSKPSGSA-N 470.525 4.062 0 40 JIAB CCOC[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218240486 IFXFCJYVWYTJQT-CEXWTWQISA-N 458.805 4.024 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039240 WCXJNRJRKMOFLX-HXUWFJFHSA-N 465.015 4.261 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 223165673 HOOFXIXMTQOXCF-MHZLTWQESA-N 490.600 4.167 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCCN1CCOCC1 223193107 XUSWODQHEFFBFS-DNQXCXABSA-N 453.656 4.083 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 223219876 QMQQHJBMGPNLCX-QFIPXVFZSA-N 452.595 4.421 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 223890182 RJEOPRXVVPRKET-INIZCTEOSA-N 477.374 4.443 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 223959242 HCKDCCFECGKGIV-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COc1ccc(OCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2OC)cc1 224269765 CYRXCMVJWZDSIH-UHFFFAOYSA-N 450.510 4.384 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2cccc(C)c2C)cc1 224990456 ARUJXDAKYAZADY-UHFFFAOYSA-N 493.629 4.282 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225070944 OCFLVXVEURKZFD-UXHICEINSA-N 457.574 4.440 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccc(F)cc4)S(C)(=O)=O)cc3)ccc21 225095053 GPLQUTIQYCMBIU-UHFFFAOYSA-N 499.589 4.441 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 225158681 ZMIIHKFEFSSLRK-QGZVFWFLSA-N 482.027 4.481 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225677443 BCZHRTOTTGSRNL-OAHLLOKOSA-N 497.817 4.432 0 40 JIAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001864 HMMYDPDGSJEIQB-QZTJIDSGSA-N 471.646 4.441 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1cccc(C)c1)Cc1ccccc1 226066643 FOMVCOQABDDIFO-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2O)c1 257265159 LXNRHWJDZCLGPJ-XGRCMKMKSA-N 465.015 4.300 0 40 JIAB CN1C(=O)CCCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1ccccc1 257289166 PXGYRWCHYJMSQI-WNCULLNHSA-N 456.546 4.280 0 40 JIAB Cc1nc([C@H]2CCCN2C(=O)CCn2cnc3ccccc32)ncc1C(=O)Nc1ccc(F)cc1 257306630 SVCJURKVMPZNLE-HSZRJFAPSA-N 472.524 4.280 0 40 JIAB CC(C)Oc1ccc([C@@H]2CN(C(=O)c3ccc(Cl)c(N4CCOCC4)c3)CCN2C)cc1 257325104 WRMPJVMHCCRMAX-DEOSSOPVSA-N 458.002 4.093 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc2O1 260763843 IBGSVTDRGPZQKZ-PXNSSMCTSA-N 490.622 4.057 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1C 408555130 DSDABPGYQCJFKD-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408557696 OIJKQPRPTZQYMH-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 408585577 ZZCZGZQIONKQHL-UHFFFAOYSA-N 478.998 4.336 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 408625143 IFMWZCGUWOZMFY-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)cc1 408673494 WYNUHGPBHMYAGR-CTUHWIOQSA-N 472.541 4.053 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCCCCC1 408693127 ISOZWQDVYSTYLV-UHFFFAOYSA-N 470.635 4.355 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(Cl)cc1Cl 408700427 FUNFMHXBQZOBDS-UHFFFAOYSA-N 457.379 4.107 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413344 AKNIXGOEWMIENB-JOCHJYFZSA-N 460.530 4.290 0 40 JIAB CC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2cc(C)cc(C)c2)C1 585286037 HADYGSDKOPZXFQ-STROYTFGSA-N 450.623 4.304 0 40 JIAB COc1ccc(CN2CCC3(CCCCCNC(=O)c4ccccc4OC[C@H](C)NC3=O)CC2)cc1 643581564 VBHKATQKBFPBHC-QFIPXVFZSA-N 493.648 4.165 0 40 JIAB C[C@]1(O)CCN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C[C@@H]1Oc1cccc(F)c1 2037873631 OMUIWRGWSUVFNA-BDYUSTAISA-N 464.537 4.248 0 40 JIAB CO[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCn3ccnc3C)c2)C1 2037932411 HFQOQZWZMZUIBZ-SANMLTNESA-N 486.012 4.220 0 40 JIAB O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(I)cc1 629354 VJHANSYXLBUVOQ-UHFFFAOYSA-N 481.340 4.468 0 40 JIAB COc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)OC2=O)c(OC)c1 865413 RJDSWQAJOYEEDA-VIZOYTHASA-N 469.662 4.306 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCCO4 877405 AJQVMLGSSAJIRN-UHFFFAOYSA-N 450.520 4.092 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3)c(=O)cc1[C@H](NC(C)=O)CC2 1568899 PDIUZPBNLUNFFJ-JOCHJYFZSA-N 474.557 4.475 0 40 JIAB biogenic COC(=O)c1c(NC(=O)[C@@]2(C)CC2(Br)Br)sc2c1CCCC2 2091378 RZJGUNMYSJTXQD-CQSZACIVSA-N 451.180 4.248 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1 2438125 PGSDEVSAUWUELE-UHFFFAOYSA-N 459.579 4.301 0 40 JIAB COC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(OC)cc2)cc1 2980311 DIHHOFAJNQMFGN-XMMPIXPASA-N 491.540 4.318 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccc(Cl)cc1 3487087 SQVUEJKRARNLMG-QFIPXVFZSA-N 477.051 4.252 0 40 JIAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1)c1cccnc1 3840464 VTZSMXMANSLPEN-UGKGYDQZSA-N 494.473 4.123 0 40 JIAB biogenic,in-vitro C[C@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1 5957067 FXMSGXQDOWUWBG-RDPSFJRHSA-N 460.530 4.292 0 40 JIAB COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6177056 WKBRCTSNKFDOLH-UHFFFAOYSA-N 463.515 4.258 0 40 JIAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1Cl 6321439 CPIJRMLXCJJVDO-UHFFFAOYSA-N 475.033 4.457 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OC)cc1 6905413 MJYIDGKQEQUIPL-UHFFFAOYSA-N 477.384 4.093 0 40 JIAB CCOc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl 8590868 MRZTTZQUNUIFOE-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1 8595021 CBXJIMZMMZDZRJ-SANMLTNESA-N 457.555 4.167 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(F)cc2)cc1 8868981 WMOSYYZKWHEKKD-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB CCNC(=O)COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1OCC 8895270 GPWQTUXKRYSBEL-SANMLTNESA-N 489.528 4.100 0 40 JIAB CC(=O)Nc1sc2c(c1C(=O)OCc1cc(=O)n3c(n1)sc1ccccc13)CCCC2 9119266 ORYUEYCUBLEHDB-UHFFFAOYSA-N 453.545 4.165 0 40 JIAB COc1cc(-c2nnc(SCC(=O)NC(=O)c3ccc(C(C)(C)C)cc3)o2)cc(OC)c1OC 9128430 CRLLACFJNWBRFX-UHFFFAOYSA-N 485.562 4.109 0 40 JIAB CCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c1 9172953 RTXFZBRBDGEWQJ-UHFFFAOYSA-N 460.596 4.466 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc[nH]3)ccc2N2CCCCC2)cc1 9220090 SXFBLBCEHFKTNM-UHFFFAOYSA-N 454.552 4.067 0 40 JIAB COc1ccc(C(=O)Nn2c(CCC(=O)O)ccc2-c2ccc(Br)cc2)cc1OC 9225853 QOPYTKBYEJHKDS-UHFFFAOYSA-N 473.323 4.336 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(C)c2C)cc1Br 9237833 PAYXCYNTTUDBHC-RBUKOAKNSA-N 488.411 4.372 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCC3)cc2)cc1Br 9365452 AZPDRNBANHSBAL-UHFFFAOYSA-N 453.358 4.387 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(C)(=O)=O)sc2N2CCC(Cc3ccccc3)CC2)cc1 9416590 TUOXMSPPKMPFQN-UHFFFAOYSA-N 490.672 4.147 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)n1 9431781 AIZHCJGHDJQVRM-ZDUSSCGKSA-N 455.005 4.057 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H](NC(N)=O)c1cccc(Oc3ccccc3)c1)CC2 9467382 DKVAPNRCUSQPBV-HSZRJFAPSA-N 475.545 4.181 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1 9506919 QVJSLLOHUYFQMH-UHFFFAOYSA-N 478.526 4.187 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 9592272 QZOFSVSVCRJEQO-LJQANCHMSA-N 476.510 4.417 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1Cc1ccccc1)N(C)C 9594655 BODQWXMFZPTCRB-NRFANRHFSA-N 463.607 4.199 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 9606539 UFBGAWSAIYAEIN-UHFFFAOYSA-N 479.606 4.127 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9778095 RGBJFTCSJFCHSC-MRXNPFEDSA-N 491.548 4.209 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3c(S)nnc3-c3ccc(C)cc3)n2)cc1F 9803110 HJTBGUJRMWTIGM-UHFFFAOYSA-N 455.540 4.452 0 40 JIAB COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1 9822119 MGMSPXCQWSMMJU-UHFFFAOYSA-N 457.505 4.332 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9955445 GAWHWBPBBGVLHW-LJQANCHMSA-N 451.013 4.094 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 10024208 WMIFVPIJJLXKFS-UHFFFAOYSA-N 496.507 4.143 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cccc(Br)c1 10077793 WCISBKGKSPDZNJ-UHFFFAOYSA-N 461.337 4.267 0 40 JIAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 10277417 UDHSVGNFYJGGER-UHFFFAOYSA-N 484.449 4.181 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 10441198 UDOTVXRDETULIA-UHFFFAOYSA-N 452.532 4.082 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cc4cnn(C(C)C)c4nc3C)n2)s1 10449117 QFYMUOSGSIEKFE-UHFFFAOYSA-N 454.581 4.394 0 40 JIAB CCCC[C@@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 11867334 NNYGXAAMUGIMTC-QHWMMSMNSA-N 453.579 4.373 0 40 JIAB COc1ccc(NC(=O)c2c(C)noc2C)cc1S(=O)(=O)Nc1cc(C)ccc1Br 12548583 ZALLRZZELVEHJH-UHFFFAOYSA-N 494.367 4.424 0 40 JIAB C[C@H](NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12)c1ccc(S(C)(=O)=O)cc1 12576924 LBYLSBLDOCBEEP-AWEZNQCLSA-N 457.552 4.025 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 12604184 SOQDHNHDWXRMHM-NRFANRHFSA-N 496.677 4.241 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)s3)c2)C1 12623717 WVUXWMWHIZOQPG-OKILXGFUSA-N 455.985 4.108 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N[C@@H](C)CCc2ccccc2)nc2sc(C)c(C)c2c1=O 12795509 LXHBXRHSWPDIQH-YJBOKZPZSA-N 473.664 4.339 0 40 JIAB CCOc1ccc([C@H](CNC(=O)c2cccc3c4c([nH]c23)CCCC4)N2CCOCC2)cc1OC 13020216 CYAQXIJLYZMIFX-DEOSSOPVSA-N 477.605 4.257 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1C 13096371 YHTKWPHPBMUKNR-UHFFFAOYSA-N 483.678 4.368 0 40 JIAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500385 YITIWUPQXKKOQV-AHWVRZQESA-N 486.620 4.250 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501906 BUBCAYLZOAGQAR-QHCPKHFHSA-N 498.605 4.093 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)cc1 13506925 ZQOMEJAQGJOYBA-AREMUKBSSA-N 473.573 4.460 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 15767223 HWTYISLMNCZUCN-MRXNPFEDSA-N 465.413 4.044 0 40 JIAB CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1 15859629 KJGBGCMHFJGNBA-HSZRJFAPSA-N 491.588 4.214 0 40 JIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc21 15867635 COVMLNBROQCPEQ-UHFFFAOYSA-N 450.358 4.429 0 40 JIAB COc1ccccc1/N=c1\scc(-c2ccc(I)cc2)n1CCCO 15931583 CEDWPPPEJSTXCV-VZCXRCSSSA-N 466.344 4.445 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 16682164 VDVPLVSIBOYPEH-YQNUULROSA-N 488.949 4.345 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Nc2cc(OC)ccc2OC)s1 16740031 AZCJCCSLYRZJJN-UHFFFAOYSA-N 474.564 4.206 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC 17296780 GNCNGDKATDFYJB-CQSZACIVSA-N 452.536 4.477 0 40 JIAB CCN(CC)[C@H](NC(=O)N[C@H](N(CC)CC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 19117196 KMHTZNABWRORCN-AOOOYVTPSA-N 465.080 4.362 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19823904 LPJDPQZVMNXXGO-QFIPXVFZSA-N 492.689 4.305 0 40 JIAB COc1cccc(N(CC(=O)Nc2cc(F)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)c1 20015074 CVVOGOYUFFKWRI-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC 20048280 ZQNKZJDPJNUBSZ-LJQANCHMSA-N 482.602 4.469 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763108 ZXSVBLJUWTXDTF-UHFFFAOYSA-N 485.890 4.469 0 40 JIAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H](C)O)C(=O)Nc1cccc(Cl)c1 22329279 SHLYUKUWKSEJDK-NEPJUHHUSA-N 452.363 4.203 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)CC2)cc1 22540149 YEBNVJISFNPAJJ-HXUWFJFHSA-N 458.624 4.289 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(OCC(F)(F)F)cc3)CC2)c(F)c1 23392365 RFLXRFAJUPLPAW-UHFFFAOYSA-N 453.436 4.001 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 23957113 AWHCCUXTOCCWDC-SANMLTNESA-N 489.553 4.113 0 40 JIAB CCCCn1c(CN2CCC[C@@H](c3nc4ccccc4s3)C2)nc2cc(S(N)(=O)=O)ccc21 23990040 JICMVWMFMJZEKH-QGZVFWFLSA-N 483.663 4.473 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C(=O)N1CCC(C)CC1 26118765 WMTNBSZEEMPUEB-UHFFFAOYSA-N 468.666 4.085 0 40 JIAB COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c(OC)cc1C 31903788 LYXGXZCHNBFROV-UHFFFAOYSA-N 472.485 4.222 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)c1 33087549 MZYJDIFDPGJARP-UHFFFAOYSA-N 454.552 4.427 0 40 JIAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 33232655 BHZIBNCTAGSEPO-IIBYNOLFSA-N 456.999 4.348 0 40 JIAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 37143093 NGJQAJQXGIYIJZ-HSZRJFAPSA-N 478.574 4.046 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1Cl 44844341 GLVFUFVOCNPJRW-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O 57425625 NYFDPFMFOZZAPT-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 57473366 FQPIVTWMBLBFNC-UHFFFAOYSA-N 464.616 4.498 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(c2nc(C)cs2)CC1 58131696 BEZJIUDLYZKKSI-UHFFFAOYSA-N 454.518 4.174 0 40 JIAB CC(=O)Nc1ccc(OC[C@@H](O)CN2CCC(C(=O)c3ccc(CC(C)C)cc3)CC2)cc1 58934382 HSNLWBZRQRGNFZ-VWLOTQADSA-N 452.595 4.178 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 61999500 XBCMMKRMULIZBL-KGEIDKFYSA-N 483.593 4.380 0 40 JIAB biogenic CCc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1 67218909 HUKXXCZBLZVIJG-UHFFFAOYSA-N 474.908 4.068 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc2c(c1)OCO2 67292318 OCKOFHOIHDBHAV-NOAXNCOGSA-N 471.307 4.065 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC 95116717 FKQKMZMYYRTAQT-DEOSSOPVSA-N 464.562 4.396 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 100204922 LCRTZITZJGNXKP-NPWIQSMTSA-N 485.323 4.093 0 40 JIAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 101008328 DKHWYTWYSWXJAQ-RZUBCFFCSA-N 487.947 4.452 0 40 JIAB Cc1ccc(C)c(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@@H]5C(=O)O)c(=O)c3Cl)CC2)c1 101094721 BYFXDNXZCPEELC-OZVXJVRASA-N 497.039 4.076 0 40 JIAB CCc1ccc(-n2nc3c4cc(C(=O)NCc5cccc(OC)c5)ccc4[nH]cc-3c2=O)cc1 101282383 QEVKNSBKXBSREY-UHFFFAOYSA-N 452.514 4.320 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br 222429866 OWHKPCCGGAOAGY-QGZVFWFLSA-N 461.400 4.423 0 40 JIAB CCCOc1ccc(N(CC(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 222537865 RIZAGXOXCBPLBQ-JOCHJYFZSA-N 474.623 4.440 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c2ccccc12 222588797 MRZCBTDSGHYROZ-UHFFFAOYSA-N 476.554 4.391 0 40 JIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 222762646 AMNGZLGSPUJYSJ-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 222854626 RRWNVJHUAKDRCL-UHFFFAOYSA-N 495.001 4.178 0 40 JIAB C[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223161174 JHYKXQFYAJLJCR-SFHVURJKSA-N 452.551 4.387 0 40 JIAB Cc1cc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)ccc1Br 223686832 QFQBGCWVKWROTE-UHFFFAOYSA-N 497.455 4.016 0 40 JIAB CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223747883 ZBRRFJROUKJTAP-NRFANRHFSA-N 499.677 4.052 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224773414 NILMVWTXJRXMBJ-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB COc1cc2c(cc1S(=O)(=O)NCc1nc(-c3ccc(C(C)(C)C)cc3)no1)CCCC2 224867132 PHOBYPOEQWFRPP-UHFFFAOYSA-N 455.580 4.400 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224931874 AGQGBRDHSAXSOX-NRFANRHFSA-N 450.004 4.432 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)c1 225251441 ABSJXSALSMNNGQ-SFHVURJKSA-N 472.950 4.019 0 40 JIAB CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 225546974 WTDWKONXFHGHNJ-MRVPVSSYSA-N 488.966 4.116 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2O1 225576023 ZGEHGCCPODLIDH-GOSISDBHSA-N 486.619 4.460 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225660826 UVEFNRRKJXJOGG-KRWDZBQOSA-N 477.399 4.087 0 40 JIAB CC[C@@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1 257244280 IKQZVXAKOFSGON-GGXMVOPNSA-N 477.649 4.032 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(F)cc2)O3)c1 257305008 SOBPOLJOCDOIMV-LJAQVGFWSA-N 491.559 4.469 0 40 JIAB CC(C)N1CCC(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 257315781 VCSYQBAXFWWQNE-XCZPVHLTSA-N 491.676 4.452 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)N[C@H](C)c1ccc3c(c1)CCC3)O2 260917540 DTINKPOTEJDNLF-NIYFSFCBSA-N 476.598 4.317 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)cc1Cl 408654275 BDAYXTYXXIAUBE-VQPPSCEASA-N 466.921 4.146 0 40 JIAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408663617 APWXJKFLTPASFU-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408666189 GOZCLVMYSYZCBZ-UHFFFAOYSA-N 488.846 4.277 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C(=O)N1CCCC1 408693396 RUQSMZKYESWKBI-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3Cl)n2C)cc1 409156748 OZMKIURNNZBQGH-ZDUSSCGKSA-N 460.943 4.126 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409339840 ZHXBNFMTSFWRJX-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OC)n2CC)cc1 409349986 SEBLYGKHLIVEKS-UHFFFAOYSA-N 484.578 4.102 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409359037 VNOSJSXNHCLKDA-IBGZPJMESA-N 480.619 4.283 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2)cc1OC 409388698 NGVDOXVZGQJKAJ-UHFFFAOYSA-N 482.602 4.459 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)c1cn(C)nc1-c1ccccc1Cl)c1ccccc1O2 517478026 FJEXWMRMEQOXRC-OAQYLSRUSA-N 450.970 4.459 0 40 JIAB CC(C)[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2[nH]1 524733736 LHNOMYMRPXLGME-AZGAKELHSA-N 479.540 4.191 0 40 JIAB Cc1ccn(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)n1 585271744 CCKAZIKINHMIGL-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3nccc4ccccc34)CCO2)C1=O 643557165 QNFDGPNYAFXKKM-LJAQVGFWSA-N 487.600 4.100 0 40 JIAB CN1CCCCCCN(C(=O)c2cnc[nH]2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583563 WMUYEKCENADEHB-QFIPXVFZSA-N 460.578 4.188 0 40 JIAB COc1ccc(-c2nc(-c3cc4cc(OC)ccc4[nH]c3=O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547139642 WSECWJXPJMLPSW-UHFFFAOYSA-N 471.469 4.237 0 40 JIAB biogenic O=C(Nc1cc(-c2ccccc2)[nH]n1)C1(NS(=O)(=O)c2ccc(Cl)cc2)CCCCC1 1570844294 AZAZYKLWCPDJRC-UHFFFAOYSA-N 458.971 4.350 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3cccc4cccnc34)cc2)n1 1102443 MXXXUJAHNCDRKF-UHFFFAOYSA-N 479.587 4.173 0 40 JIAB CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2109244 WOMCBWAMDPTTPR-KVFJWPORSA-N 475.589 4.447 0 40 JIAB biogenic COc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 2378196 CBQIQHMHUBFBBE-QKYXPGDISA-N 454.375 4.231 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2-c2ccccc2)c1 2628547 SUQFNVXXQHPAGI-UHFFFAOYSA-N 471.542 4.020 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(Br)c2)ccc1OC(F)F 2656930 VGILBUXLPFCAEY-SOFGYWHQSA-N 456.239 4.254 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2c(OC)cccc2OC)sc2c1CC[C@@H](C)C2 3315856 KUHULPPLXVAPHT-ZIAGYGMSSA-N 475.563 4.251 0 40 JIAB Cc1c(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)oc2ccc(Br)cc12 3351893 HTSPRQNASDBESM-UHFFFAOYSA-N 452.326 4.111 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1 3370787 RDTAARKGEIJLIY-UHFFFAOYSA-N 476.872 4.139 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 3393140 KTGMDTIBHLQYGD-UHFFFAOYSA-N 488.363 4.461 0 40 JIAB CCCCNS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)[nH]c2c1 6101361 AGTMPPZEGOTVEA-UHFFFAOYSA-N 470.979 4.165 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCCN(CC)CC)cc2c1 6135130 DTMUIKMACOKHBT-UHFFFAOYSA-N 465.667 4.094 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(C)c2)c1 6143063 BMIDBWAJISBGQR-QGZVFWFLSA-N 498.532 4.322 0 40 JIAB CCOCCCn1c(SCC(=O)N2c3ccc(F)cc3CC[C@@H]2C)nc2ccccc2c1=O 6600192 BWXLWZTYPJSRLE-KRWDZBQOSA-N 469.582 4.422 0 40 JIAB COc1ccccc1NC(=O)CSc1nc(O)c(C(c2ccccc2)c2ccccc2)c(=O)[nH]1 8694868 XKPLECZSEIFWTE-UHFFFAOYSA-N 473.554 4.395 0 40 JIAB O=C(Nc1nc(-c2ccccn2)cs1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8898518 HLPDHVXUFABLTE-UHFFFAOYSA-N 478.599 4.398 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)Cc2ccc(Cl)cc2)c2cccnc2)cc1 9007377 SXLSHHBRCBPLGG-QHCPKHFHSA-N 493.050 4.493 0 40 JIAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9125237 VZABHCBHCRIQQV-SANMLTNESA-N 459.502 4.283 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9128135 JXEQUUFORMQQQP-GOSISDBHSA-N 491.975 4.452 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9239144 URMBNZSSNDVVAF-PMACEKPBSA-N 473.986 4.299 0 40 JIAB O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1)Nc1ccc(F)cc1 9365717 YJWANOJHBYGPME-UHFFFAOYSA-N 452.920 4.079 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)[C@H](C)Oc3ccccc3)scc12 9381352 FWPUOJZASNUHJP-HNNXBMFYSA-N 463.515 4.030 0 40 JIAB COc1cccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)c1 9410230 WSTKRGDQCIHFAX-IBGZPJMESA-N 459.951 4.438 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 9495031 PSMGQXUSSAFMLI-UHFFFAOYSA-N 490.585 4.332 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc(N5CCOCC5)cc4)o3)cc2C1 9592868 CNLCLEBMGZMEJP-HNNXBMFYSA-N 470.620 4.490 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(NC(=O)CC)cc3)nnc12 9670933 YTDIHFIXDMHWBE-UHFFFAOYSA-N 463.563 4.168 0 40 JIAB COc1ccc(OC)c(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c1 9714885 MCSWKVONPPYNLS-MDWZMJQESA-N 488.606 4.318 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4cc(F)ccc4F)nnc23)cc1 9728033 WCADZDVRTFJCQI-UHFFFAOYSA-N 491.523 4.410 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C)n3C3CC3)cc2)cc1 9823229 FRJVAJWCWCJEDC-UHFFFAOYSA-N 451.552 4.303 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CCCOc3ccc(OC)cc3)cc2)cc1 9985382 IFVLROWCPQUNQA-UHFFFAOYSA-N 492.528 4.297 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1C 10324739 LBTVZCSWZYQAPK-UHFFFAOYSA-N 493.629 4.418 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1OC 10325782 HMVSAEBARMHGOT-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10360610 FPIXBKDWTQMTMM-UHFFFAOYSA-N 480.030 4.363 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 11412851 FOUUODOAMLUPEF-UHFFFAOYSA-N 453.926 4.001 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1 12111557 PTQAEYNVHXESRJ-FQEVSTJZSA-N 453.560 4.054 0 40 JIAB CCc1cccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2N)c1 12415442 XMTWGJNVJXVOGP-UHFFFAOYSA-N 494.577 4.123 0 40 JIAB COc1cccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(Cl)cc2)c1 12437661 UMKHAULJVZZRPZ-RWEWTDSWSA-N 483.933 4.141 0 40 JIAB CC(C)CCNC(=O)NC(=O)CSc1nnc(Nc2cccc(Br)c2)s1 12634860 RZJDWUMLYZMNBF-UHFFFAOYSA-N 458.407 4.008 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc2c(c1)OCCO2 12751410 OLYGKRJHTLDNDM-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2OC)cc1Cl 12754613 SSGQTPVJLYIMSY-CQSZACIVSA-N 482.986 4.039 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(C(=O)OC(C)C)cc1)C2=O 12820001 NOPYFZDKHUMFTC-UHFFFAOYSA-N 457.571 4.107 0 40 JIAB Cc1nn(Cc2nc(-c3ccc(C(C)C)cc3)no2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12908524 YFUMGSPMZQHSDS-UHFFFAOYSA-N 469.567 4.135 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13128860 NYMOIWKEYLSFOY-MRXNPFEDSA-N 487.582 4.251 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 13506832 PACYUPVYJNWAPE-SANMLTNESA-N 473.573 4.460 0 40 JIAB CCOc1cc(NC(=S)NCCCN2CCOCC2)c(OCC)cc1NC(=O)C1CCCCC1 13555780 QTBHHOQGIMDREM-UHFFFAOYSA-N 492.686 4.012 0 40 JIAB COc1cc(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc(OC)c1OC 13624821 VHCIHKDBYWOYQU-UHFFFAOYSA-N 473.909 4.369 0 40 JIAB COC(=O)C1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 13632692 RBJSXLANEJBVAJ-HSZRJFAPSA-N 472.994 4.139 0 40 JIAB CC(C)C(NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)C(C)C 13677795 VLLPLPLBDHJNHW-HXUWFJFHSA-N 450.988 4.093 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 13844964 CMVFITKXTRGPOL-UHFFFAOYSA-N 467.576 4.257 0 40 JIAB COCCn1c(-c2ccc(F)cc2)cnc1NCc1cc(Br)c(O)c(OC)c1 13881293 QIWYIBBJUHZERR-UHFFFAOYSA-N 450.308 4.424 0 40 JIAB Cc1sc2nc(-c3cccs3)nc(N3CCN([C@H](C(N)=O)c4ccccc4)CC3)c2c1C 14196557 PFBUBAIKJLCITJ-FQEVSTJZSA-N 463.632 4.385 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 15231405 YONBOJYSKPJTOX-UHFFFAOYSA-N 496.629 4.183 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)cc1 15525549 MMUWOAQTXPLEKZ-HXUWFJFHSA-N 477.508 4.060 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4ncsc4c3)ccc2OC)cc1 15897745 IVKUNOLRBACZGI-UHFFFAOYSA-N 469.544 4.367 0 40 JIAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 19824144 AYAPYESLMJHKHF-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1ccc([C@H](CC(=O)NCCC2=CCCCC2)N(C)S(=O)(=O)c2ccccc2)cc1 19935793 PBAANCIGUJKEKG-DEOSSOPVSA-N 456.608 4.454 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 20010025 ILUOIZGJQKYQMF-DHIUTWEWSA-N 499.032 4.432 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 20021957 LODLIJGLMNANBQ-LJQANCHMSA-N 480.586 4.011 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(C(C)(C)C)cc2)cc1 22708575 AHOOAPUJKHCLBW-UHFFFAOYSA-N 472.636 4.099 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N1CCN(Cc2ccsc2)CC1 22914770 CGUTWNRDNFVUEJ-ZDUSSCGKSA-N 487.261 4.418 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)Nc1ccccc1F 23108787 YSYMCRPYJXCGIY-UHFFFAOYSA-N 467.501 4.037 0 40 JIAB COc1ccc(S(=O)(=O)NCC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 25257510 YCFAOIZIXJFLCX-NRFANRHFSA-N 498.004 4.057 0 40 JIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccccc1NC(=O)c1cccs1)CC3 25455146 SLKVEDAASHBBDQ-UHFFFAOYSA-N 459.527 4.467 0 40 JIAB COc1cc2c(cc1OC)C(=O)[C@@H](Sc1nnc(-c3ccncc3)n1Cc1ccccc1)C2 32100616 UOGPZDHVVIMENW-QFIPXVFZSA-N 458.543 4.305 0 40 JIAB C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCc1c[nH]c2ccccc12 32102620 PPDRYVOGBWHDED-INIZCTEOSA-N 457.559 4.046 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Br 32125335 IOYMBISPUSYFGQ-UHFFFAOYSA-N 482.425 4.014 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640818 AMPOXDDAVFHKIM-OALUTQOASA-N 469.415 4.471 0 40 JIAB CCOc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1ccc(OC)cc1)O[C@@H](C)C2 32756124 PYTWFLOKERFHGM-AWEZNQCLSA-N 454.552 4.037 0 40 JIAB COc1ccc(-c2noc(CNc3cccc(S(=O)(=O)N4CCc5sccc5C4)c3)n2)cc1 32803984 OUAGHZJJCDBRCL-UHFFFAOYSA-N 482.587 4.166 0 40 JIAB O=C(CSc1nnnn1C1CC1)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32904698 UJHAIESRIVYNIT-KRWDZBQOSA-N 452.971 4.183 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1 32999724 CEWCSUIPJSPKTB-UHFFFAOYSA-N 478.549 4.369 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)ccc1C 33374914 JEIHGFWGLHDKSD-UHFFFAOYSA-N 484.949 4.499 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 33761887 QHTNWAREDZKCKB-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4C)nc23)cc1 35424866 YNKOBZBDOKDLTQ-UHFFFAOYSA-N 453.502 4.346 0 40 JIAB COc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc3nccnc3c2)cc1 39563656 DECFVHFCAPUZKZ-OAQYLSRUSA-N 450.545 4.240 0 40 JIAB NC(=O)c1ccc(CN(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)C2CC2)cc1 40059792 IIGZUDXOXKYIOD-HSZRJFAPSA-N 451.617 4.047 0 40 JIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58140721 AQQBYVOJNDGTFP-RUZDIDTESA-N 472.614 4.450 0 40 JIAB O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58173780 QYTCQVNGUYNXKS-UHFFFAOYSA-N 470.573 4.336 0 40 JIAB CCN1c2ccc(C(=O)Nc3cc(C(=O)OC)ccc3C)cc2-c2ccccc2S1(=O)=O 64762092 GXYXOGSYPAXQBH-UHFFFAOYSA-N 450.516 4.230 0 40 JIAB C[C@@H](CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1 101101142 YFQDMCVTQPZMAQ-NSHDSACASA-N 462.373 4.394 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)s1 222649321 VJWVPYUUZJUSKL-UHFFFAOYSA-N 478.621 4.237 0 40 JIAB CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223219556 GNKJYTHTDHWVCE-MHZLTWQESA-N 492.591 4.387 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1OC 223310237 OPDPCCLCAMZMBC-PGMHBOJBSA-N 450.560 4.204 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 223629763 GXVHEZAUJYHXHJ-UHFFFAOYSA-N 452.576 4.213 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 224076375 SBAZKKADXRXJCA-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224238996 HIEPPHJHBSFUPY-HXUWFJFHSA-N 453.004 4.471 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224296652 RXRHUGYTLVNOJW-SFHVURJKSA-N 461.537 4.129 0 40 JIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224622420 RSBHTTXJPKQZRI-IBGZPJMESA-N 481.818 4.467 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)cc1 224768878 YGUHLNDGXAURMP-UHFFFAOYSA-N 491.657 4.357 0 40 JIAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1)c1ccccc1 224891946 QINNGUUNDNEWDU-KRWDZBQOSA-N 458.530 4.465 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225117568 FUTASLDBSZBKMD-INIZCTEOSA-N 485.990 4.059 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)c1 225920864 ZDZBDZXOYVTLHE-OAQYLSRUSA-N 496.633 4.440 0 40 JIAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCc3cccnc3)n2)CC1 225940335 NEHYLLPDHNKVPS-UHFFFAOYSA-N 473.650 4.157 0 40 JIAB COc1cccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 226075528 CZGSYOXZJJQFRC-UHFFFAOYSA-N 457.379 4.066 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3n[nH]c4ccccc34)C[C@H]21 257215220 CPEQNIBAMVFAJJ-FEDNAFIGSA-N 475.545 4.331 0 40 JIAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)c1 257222345 DSXSCZSECVJJTF-HSZRJFAPSA-N 465.557 4.112 0 40 JIAB CC(=O)N1CCCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CN2S(=O)(=O)Cc1cccc(Cl)c1 257241767 HZNBTWMBWDNESL-WXFUMESZSA-N 461.027 4.429 0 40 JIAB CC[C@H](C)CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 257253524 JZHAKTXKRIACPR-NBGIEHNGSA-N 450.067 4.320 0 40 JIAB O=C1O[C@]2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1 257284727 PDZSSHWLUCUPQX-DEOSSOPVSA-N 466.925 4.150 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc3c(c2)nc(C)n3C)c1 257302042 SBEFJDNEJHXZGW-VBOOUTDYSA-N 489.620 4.093 0 40 JIAB Cc1noc(C)c1CC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 257325872 WUULEJCVTZDWQW-SFHVURJKSA-N 453.974 4.417 0 40 JIAB CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N(CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)C1 257327841 XCZKLSILIIWZHJ-DNQXCXABSA-N 453.558 4.332 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc5ncnc(O)c5c4C)C3)o2)cc1 257332350 XWXWLKWQOKWOQC-INIZCTEOSA-N 464.547 4.313 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(F)cc1 408636152 LZRSYYOQTDZANN-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408646759 WGTNFLRCBICSNI-OAHLLOKOSA-N 490.899 4.108 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c(C)c1 408659372 JKEALJASEILLBH-GOSISDBHSA-N 456.498 4.456 0 40 JIAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccc(C)cc3)cc2)C1 408659755 MWLGKLPEVGOHJE-IBGZPJMESA-N 474.513 4.331 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408661532 XGNDEDKKFYBURF-DGCVBNHASA-N 482.964 4.398 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1C 408671622 ZOXMAOVTIBBYNT-SFHVURJKSA-N 456.498 4.456 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(Br)cc3)C2=O)cc1 409023498 FOFDMTOWNWTNFL-DEDYPNTBSA-N 479.334 4.080 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2)cc1OC 409131405 JGIHKTSNWWPMMA-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB COc1cccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)O2)c1 409190740 VUJIGOTZSTWNBV-PXNMLYILSA-N 495.123 4.490 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C1=O)Nc1ccccc1 409245522 VEGFLHHXQLFFAB-HZHRSRAPSA-N 468.488 4.360 0 40 JIAB COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413785 IQRHIYAJYZKJAZ-NRFANRHFSA-N 482.540 4.225 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)C(C)C)CCO2)ccc1Cl 585283975 GKAPYBJBTKYDAL-AREMUKBSSA-N 473.013 4.330 0 40 JIAB CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2Cc2c(F)cccc2Cl)cc1 620046844 HQOTUNOCSWMNKL-QGZVFWFLSA-N 452.979 4.357 0 40 JIAB O=C1c2ccccc2OCCN(C(=O)c2cccc3cc[nH]c23)CCCCC2(CO)CCN1CC2 643575668 YMOMMLLYBXCCDM-UHFFFAOYSA-N 475.589 4.088 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3ccc(F)cc3)CC2)C(=O)N1 643581477 FKLDAMUMHNOUIS-NRFANRHFSA-N 481.612 4.295 0 40 JIAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccccc1Br 903419 JOLLEAVNFSEYKL-UHFFFAOYSA-N 493.456 4.490 0 40 JIAB COc1cc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)o2)cc(OC)c1OC 904494 KYFLJAPJADGSPK-UHFFFAOYSA-N 472.563 4.499 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccc2c(c1)OCO2 912349 UYPXPWGMMJOKSZ-UHFFFAOYSA-N 456.527 4.343 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C2CCCCC2)cc1 923744 WIIWKUVUYFWROF-UHFFFAOYSA-N 458.580 4.052 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)n1 976980 YVMGINDMKOZQBU-UHFFFAOYSA-N 466.386 4.262 0 40 JIAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1)N1CCCC1 1361963 UBOWFTQFJQOKSB-UHFFFAOYSA-N 495.022 4.109 0 40 JIAB aggregator COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)cc1 1362654 WHPZOTCZUBTGEF-HNNXBMFYSA-N 478.368 4.076 0 40 JIAB COC(=O)[C@](O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F 2281163 CUJAEOZHRRBGHS-QGZVFWFLSA-N 481.279 4.043 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccc(F)cc2)c(=O)n3Cc2ccc(C)cc2)C1 2688649 POKOSHVMUNBNOK-UHFFFAOYSA-N 493.560 4.224 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2)OCc1ccccc1 3268876 QRZLMYCVKGONRW-JOCHJYFZSA-N 457.486 4.373 0 40 JIAB O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 3299448 DPRYNJXCQBGOHO-UHFFFAOYSA-N 483.933 4.226 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1 3355529 IZMUQCZEIDCPQE-UHFFFAOYSA-N 489.601 4.236 0 40 JIAB Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1 3367611 XOHDBTHGCAJFHY-UHFFFAOYSA-N 486.663 4.223 0 40 JIAB COc1ccc(CCNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 3579084 YJEDYPAYIXHYTQ-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)cc1 3653975 SWFFUOUTFQIMIL-UHFFFAOYSA-N 454.529 4.409 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1nccnc1-c1nc2ccccc2s1 8706325 LXUOBXAUTFQJKN-UHFFFAOYSA-N 452.923 4.498 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)s2)cc1 8746050 KZENTNVKEYGQDM-KRWDZBQOSA-N 476.649 4.343 0 40 JIAB COc1ccc(Cc2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 8861374 ZHSYAWAKPGKGCD-CHWSQXEVSA-N 480.421 4.256 0 40 JIAB CCn1c(SCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1-c1cccs1 8878939 RNOBGOIPCOALRN-UHFFFAOYSA-N 476.649 4.176 0 40 JIAB CCCCc1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCOCCO2 8955180 QUPPGAGOEOOZKD-UHFFFAOYSA-N 458.551 4.494 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@H](C)C(=O)NC4CCCC4)nc3c2)cc1 9203909 MYDXYWTWZYZVMK-CQSZACIVSA-N 475.592 4.177 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9206048 MNPMCDHDUSOKST-UHFFFAOYSA-N 488.539 4.135 0 40 JIAB Cc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cnn1-c1ccccc1 9254858 LAYKTSMSEVMAKI-UHFFFAOYSA-N 482.606 4.395 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)cc1C 9289817 WFZRDLSGANOGLW-UHFFFAOYSA-N 499.666 4.243 0 40 JIAB Cc1c(C)n(-c2cccnc2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9305661 BNSYEHHMYYEQDB-OAQYLSRUSA-N 465.517 4.073 0 40 JIAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2OC32CCN(C(C)C)CC2)c(OC)c1 9316438 CBANQRJGZPJGFL-JOCHJYFZSA-N 451.567 4.456 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)/C=C/c1ccc(OCc3c(C)noc3C)c(OC)c1)CC2 9317145 WWGBVSUQXLOFBC-VQHVLOKHSA-N 478.545 4.494 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1c[nH]c(C(=O)N2CCCC2)c1 9378885 WJFUEXHJYVVGKC-UHFFFAOYSA-N 476.537 4.008 0 40 JIAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1 9519082 AXWWGJGIHVTLEQ-RCMYXZNBSA-N 461.953 4.051 0 40 JIAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9548494 STLLBKYSWNQABK-SSDOTTSWSA-N 489.932 4.170 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCCSc3ccccc32)c1 9607071 KTYGRYCBCMOXOC-UHFFFAOYSA-N 459.637 4.070 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615032 HLMPTHHKRTZIJK-CQSZACIVSA-N 473.986 4.182 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC 9646831 SGLFBQXYQMPWFR-SFHVURJKSA-N 466.515 4.006 0 40 JIAB CC1CCC(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCCO3)CC1 9668177 VGUMCFDRVDCUDN-QPFKGPCDSA-N 461.562 4.431 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)cc1 9715580 RPXXCWIXEDKDHH-XMMPIXPASA-N 451.592 4.137 0 40 JIAB O=C(COc1coc(CN2CCc3ccccc32)cc1=O)Nc1ccc(OC(F)(F)F)cc1 9716658 OXKRRBAPPMVJGN-UHFFFAOYSA-N 460.408 4.119 0 40 JIAB COc1cccc([C@@H](CN[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)c1OC 9723369 OSVDUXRVUCHTLT-PGRDOPGGSA-N 498.583 4.280 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 9730365 OJPSJKDPAPNAAF-UHFFFAOYSA-N 469.346 4.425 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 10109300 FLGHTHMHUVRSCA-UHFFFAOYSA-N 480.568 4.001 0 40 JIAB COc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)c1 10119462 LNPUAERLFUMCGB-UHFFFAOYSA-N 487.375 4.461 0 40 JIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 10130327 HGQFXKKUVYXUOM-XZOQPEGZSA-N 475.497 4.086 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3nc4ccccc4s3)c2)cc1 10286604 HJVXJRZPQUODEC-UHFFFAOYSA-N 481.599 4.402 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300249 ILNFTOJSNAXVJJ-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 12344882 FAUMAJIZDSZZAP-HSZRJFAPSA-N 467.522 4.168 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)c2)C[C@@H](C)O1 12742033 GQZPSTNGQPJHEQ-GNMOFYLKSA-N 490.625 4.272 0 40 JIAB COc1cc([C@@H]2CN3C(=O)CN(C4CC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12874646 CFSWMBRBLQDITE-MMTVBGGISA-N 473.573 4.158 0 40 JIAB biogenic CC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)c1 13070678 RWBJBIPIMZDYRN-STZFKDTASA-N 465.575 4.409 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 13071132 WXTDGEDHLFDCBV-UHFFFAOYSA-N 453.974 4.350 0 40 JIAB CCOc1ccccc1C(=O)[C@H]1C(c2ccc(OC)cc2OC)=NO[C@]12C(=O)Nc1ccccc12 13555422 WFGVITFPQRBDID-KCWPFWIISA-N 472.497 4.184 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 13649666 BTAXMJBVVPQXLL-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)cc1 14698457 YMBHKBOLUANAEY-INIZCTEOSA-N 459.495 4.032 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3F)nc2O)cc1 17271383 ATSUINVECRAHAS-UHFFFAOYSA-N 493.557 4.367 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)c(C)c1 20022738 NKPFSRWANBEOPA-UHFFFAOYSA-N 490.603 4.044 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2cccc(C)c2)cc1 20234870 ZORVEZNQRTVJIZ-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20460877 WPJTVQMUHNAQNO-GOSISDBHSA-N 493.467 4.128 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 20766873 XHZYJOGFGKTISK-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1CCCc2ccccc21 21866142 MYXQBWNXXLSEOQ-FQEVSTJZSA-N 461.484 4.054 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1 22233444 OTNOHRAGPQWNQW-SFHVURJKSA-N 456.539 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nc(-c4cccc(C)c4)no3)C(C)C)C2)cc1 22255651 POPOJCFWZOXZJX-JOCHJYFZSA-N 496.633 4.191 0 40 JIAB CCOc1ccc(-n2c(Cn3nnc4ccccc43)nnc2SCC(=O)Nc2cccc(C)c2)cc1 22409644 VNDFNDQYTVRLHM-UHFFFAOYSA-N 499.600 4.498 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1 22804755 JBIRPKUKQJZPJR-UHFFFAOYSA-N 459.619 4.436 0 40 JIAB CCOc1ccc(NC(=O)C2(c3cccc(F)c3)CCC2)cc1S(=O)(=O)N1CCCCC1 22847086 XSLNHCGNOYUGIZ-UHFFFAOYSA-N 460.571 4.459 0 40 JIAB O=C(NCCN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)c1cc(Cl)cc(Cl)c1 25337957 VBRNGZZYVLLSPB-UHFFFAOYSA-N 475.203 4.488 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)s1 26565553 VHRMIDPGOPXXEJ-HUUCEWRRSA-N 480.656 4.369 0 40 JIAB CCOC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2cccs2)sc(C(C)=O)c1C 27018436 AWZBHLWNTKNYPW-SFHVURJKSA-N 460.533 4.141 0 40 JIAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 28209656 NBRUSCRRFGFACE-QFIPXVFZSA-N 496.972 4.198 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cn2cccn2)cc1)c1ccc(F)cc1 29229345 SXRXFHCQHKNXED-HHHXNRCGSA-N 495.558 4.209 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 30753800 TYBCSSGDTFKEIG-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB Cc1ccnc(NC(=O)COc2c(I)cc(Cl)c3cccnc23)c1 32721856 CYDOIAOOZYSRAV-UHFFFAOYSA-N 453.667 4.214 0 40 JIAB COc1ccc(C2=NN(C(=O)CNc3ccc(OC)c(NC(C)=O)c3)[C@@H](c3ccco3)C2)cc1 32753054 YNNYMBNRQXDFDR-JOCHJYFZSA-N 462.506 4.045 0 40 JIAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4ccc(Cl)cc4)n3c2c1 33256749 PEHLOOLOEQFUIU-ZDUSSCGKSA-N 455.971 4.055 0 40 JIAB COc1ccc(NC(=O)CSc2nc3nc(N4CCCC4)sc3c(=O)n2C(C)C)cc1Cl 38654829 DKKSRKPCLPSZOU-UHFFFAOYSA-N 494.042 4.427 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3)CC2)cc1 39752544 FOTFZXWSIZUTIT-UHFFFAOYSA-N 464.031 4.221 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3C(=O)N2C)cc1OC 40286910 LMAWVBGAUARXGI-LOSJGSFVSA-N 473.529 4.211 0 40 JIAB Cc1cn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2s1 41085606 CMARKBABFFFQNQ-UHFFFAOYSA-N 455.923 4.314 0 40 JIAB CCc1ccc(-c2cc3c(O)nnc(SCC(=O)Nc4cc(Cl)c(OC)cc4OC)n3n2)cc1 44165960 MWVWIWXBSHXWHT-UHFFFAOYSA-N 499.980 4.461 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)nc1O 44803260 SUQMWHVZOUBSGU-HNNXBMFYSA-N 451.552 4.247 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)NCCC(=O)N1CCCC1 58011350 ABUOIGMNHLHWPT-OUKQBFOZSA-N 454.530 4.427 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CSc2nc3ccccc3n2CC)CC1 60331981 GDGVOQMOGNTXGR-GOSISDBHSA-N 469.630 4.307 0 40 JIAB COC(=O)c1cc(S(=O)(=O)N2CCCC[C@H]2c2nc3ccccc3n2C)ccc1Br 62566493 AQJYWCRDBGFEGI-IBGZPJMESA-N 492.395 4.038 0 40 JIAB NC(=O)COc1ccc(NC(=O)CSc2csc(-c3ccc(Br)cc3)n2)cc1 62606741 MLNUDDSZQLHFPL-UHFFFAOYSA-N 478.393 4.168 0 40 JIAB CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccc2c(c1)OCCCO2 64986884 IVQVRJOBMXCNDL-UHFFFAOYSA-N 458.971 4.188 0 40 JIAB O=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)c1ccc(Br)cc1 67206733 OCCVKNHNUOAHIK-UHFFFAOYSA-N 455.333 4.089 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1 67216269 DKRQQZLDKGGLLS-UHFFFAOYSA-N 495.582 4.363 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)cc2c1 96114829 WIFGCDUMSOQYMP-QGZVFWFLSA-N 497.459 4.162 0 40 JIAB biogenic O=C1[C@H]2ON=C(c3ccc(Br)cc3)[C@H]2C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1 101036268 JGCVGDOKMDRKIM-HIFRSBDPSA-N 473.632 4.414 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@H](c2cccc(F)c2)c2nccn2C)cc1 104245893 URHWUSLTKGCIDY-HHJKRLRDSA-N 478.568 4.247 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)cc2)c1C 105512273 YCJUUUACLFSGIQ-SLEBQGDGSA-N 496.570 4.080 0 40 JIAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O 214185601 LCMYWJDIOCWHRE-LICLKQGHSA-N 462.321 4.237 0 40 JIAB O=C1N/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccccc1F 215644741 YQUYUVSATOSURN-VGOFMYFVSA-N 470.092 4.149 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1 222959502 SPFLDRQWLSBVDQ-OAQYLSRUSA-N 490.600 4.297 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223303758 UWBJKZFEPQBNAH-QHCPKHFHSA-N 477.605 4.093 0 40 JIAB Cc1ccc([C@H](NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c2ccccc2)c(C)c1 223607351 UFJXWPLZNKILKV-GOSISDBHSA-N 458.609 4.207 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 223711314 ZCDWBTKXHOGHTC-UHFFFAOYSA-N 492.947 4.273 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1Cl 224135393 OMTDNRHCVOFFBU-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCc1ccc(F)cc1 224563277 JRQHZWSBYATOCF-UHFFFAOYSA-N 452.551 4.484 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cccc(CN4CCCC4)c3)c2)cc1 224612270 DWYHRFYVYQCXSJ-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1 224703291 MAAVEPUAYQMPNE-QGZVFWFLSA-N 459.384 4.304 0 40 JIAB COc1ccc(C(=O)NCCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224788338 IOOBGLIDULXZRB-UHFFFAOYSA-N 472.994 4.142 0 40 JIAB COc1cc(CN2CCN(C(=S)Nc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC 225224605 MQJZMOPCQUNHLX-UHFFFAOYSA-N 469.529 4.246 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1OC 225288790 AVAQQWJBVRWZSC-ZEQRLZLVSA-N 479.606 4.235 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 225350101 IACKZDQMUDVEJR-OALUTQOASA-N 458.624 4.269 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2c(Cl)cccc2Cl)cc1 225673996 VQXBVFALLNMPNO-UHFFFAOYSA-N 493.503 4.385 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225937721 DSZKNVWZIIYDHR-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB Cc1cccnc1CN1CCO[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257211750 CAGOIOVHQYRSAW-RUZDIDTESA-N 458.002 4.096 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2cc[nH]n2)C1 257333930 YDSAGHYPHMSXQZ-AREMUKBSSA-N 480.996 4.413 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)cc1C 408559270 WIAVQKMWBVVEIW-INIZCTEOSA-N 481.412 4.196 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NC1CCCCC1 408561343 HZYARXRZUKBHAJ-UHFFFAOYSA-N 462.999 4.309 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408587557 DZPXAJXUNKPDJS-UHFFFAOYSA-N 487.965 4.425 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 408591692 JYORRYLPHLWQGZ-VXLYETTFSA-N 466.877 4.058 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3C)CC2=O)cc1 408616115 VZKGZRCKKBPTKK-OAQYLSRUSA-N 471.557 4.315 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C)cc(C)c3)C2)cc1Cl 408627168 YEYONXXDCJLGBI-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408660977 AFYUZHIGRHSPKG-UHFFFAOYSA-N 460.914 4.196 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408664602 QSUCUKUMOHQRIJ-AFHBHXEDSA-N 487.339 4.324 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2)c(C)c1 409056327 CRQUQHLXODEWQQ-UHFFFAOYSA-N 450.604 4.461 0 40 JIAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(C)n3)C2=O)ccc1Cl 409170857 WWOZVPUSSUIXTA-WOJGMQOQSA-N 473.938 4.285 0 40 JIAB CCOc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409240785 HXVOHCQGQFIKRM-UHFFFAOYSA-N 452.576 4.178 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 409353271 ZXJYXUNFHHCWEO-DWQWKAOVSA-N 476.046 4.068 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cc(C)cc3C)CC2)cc1Cl 409353612 ODZZQWSBYQYBBC-UHFFFAOYSA-N 450.988 4.313 0 40 JIAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCn1ccnc1 585273245 YQAARYCGJOFBFR-UHFFFAOYSA-N 471.985 4.030 0 40 JIAB O=C(Cn1ccnc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570284 WKBLZMINDKKBEU-UHFFFAOYSA-N 450.627 4.009 0 40 JIAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCOc3ccccc3)c2C1 643571071 UVNYIRSNROAMFG-UHFFFAOYSA-N 481.637 4.022 0 40 JIAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21 643583830 CIABEUZAHDRPJT-UHFFFAOYSA-N 458.002 4.303 0 40 JIAB Cc1ccc(OC(C)(C)C(=O)N2CCC3(CC2)CO[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)cc1 2037850090 SMUAPAVJOLZFOX-AOJNWGRGSA-N 459.627 4.259 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1 780173 LPOKFBQPZOCLMH-UHFFFAOYSA-N 492.557 4.309 0 40 JIAB Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1C 1373261 UIRQNRWYCLMHNQ-UHFFFAOYSA-N 468.561 4.170 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2[C@@H]1c1ccc(F)cc1 1442392 GYMUNTWJRQAQIQ-OAQYLSRUSA-N 465.506 4.172 0 40 JIAB CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1OC 2120502 SBNCKWKTWGGIEU-WXVAWEFUSA-N 475.589 4.306 0 40 JIAB biogenic CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1 2397873 LUCDSRARXJQKRF-UHFFFAOYSA-N 482.606 4.217 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2635711 JBTBKZGBNMRJQP-SFHVURJKSA-N 474.838 4.434 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@@]3(CCCc4ccccc43)C1=O)oc1ccccc12 2657696 PFHPDPDLZOJVRP-HHHXNRCGSA-N 469.497 4.317 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)cc1 3291980 GVLSFJCLQKRZEP-UHFFFAOYSA-N 451.573 4.079 0 40 JIAB COc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 3417323 WJDBDRASKZGIEC-YRNVUSSQSA-N 464.971 4.184 0 40 JIAB Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3448501 KXNTXSYESUBIDC-FQEVSTJZSA-N 450.564 4.060 0 40 JIAB CCOc1ccc(C2=N/C(=C\c3ccccc3I)C(=O)O2)cc1OCC 6270620 NUYMNHMCLLGMLB-WJDWOHSUSA-N 463.271 4.433 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(-c4cccs4)n3C[C@H]3CCCO3)ccc21 8708619 IZDZRIKNEMEPEJ-HNAYVOBHSA-N 482.631 4.458 0 40 JIAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CSCc3ccccc3)s2)CC1=O 9198667 UXFOPBRDGDQDCR-SFHVURJKSA-N 452.605 4.493 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C 9303277 RMZWHCZZEIAULN-NVXWUHKLSA-N 472.640 4.135 0 40 JIAB COc1cc(CNC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1OCc1ccccc1 9476753 KSFHFRKXZNSDDK-WHLCRQNOSA-N 493.604 4.027 0 40 JIAB CC(=O)N1CCN(C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccccc2)CC1 9498849 YFCZHBLIMYRDAF-UHFFFAOYSA-N 491.661 4.074 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2ccc(C)cc2)cc1 9600846 FGTAXWBPVCLBGV-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9662132 HVPBTYLJOZYNEI-UHFFFAOYSA-N 465.000 4.122 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2Cl)cc1OC 9663677 NEKVGHZLEIEXIE-UHFFFAOYSA-N 492.359 4.037 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 9668115 NYUSUIDTTVCVLP-UHFFFAOYSA-N 465.600 4.432 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(NC3CC3)s2)cc1 9831829 WAWXGKPEFVEPSK-UHFFFAOYSA-N 455.565 4.104 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)cc1C 10220596 CZOOEVWCUCMKJO-UHFFFAOYSA-N 462.531 4.431 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1ccc(C(=O)N2CCCCC2)cc1 10460821 WRJZDUWQZBGZIV-UHFFFAOYSA-N 452.942 4.265 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1cc2c(cc1Cl)OCCO2 10630282 VMNMUBTZCWAQOD-CYBMUJFWSA-N 493.010 4.341 0 40 JIAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1 10747658 XRZVFAQRLOOEEN-GOSISDBHSA-N 489.903 4.177 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21 11421475 OSWRJCVJSAKXHD-QGZVFWFLSA-N 472.636 4.350 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1Cl 11496666 GFAKZJFIESGHAT-UHFFFAOYSA-N 495.178 4.102 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@H]3c1cccc(OC)c1OC 11614523 WHYYWWFEVVECJH-SFHVURJKSA-N 450.472 4.025 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccccc1C(F)(F)F 11758534 ONXURJQKZXPSOR-UHFFFAOYSA-N 462.432 4.158 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)c(C(=O)OC)c1C 11907669 OEPGQIFDXOKNGW-UHFFFAOYSA-N 498.586 4.173 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 12135924 RKUOPNOONLRSCJ-QFIPXVFZSA-N 490.677 4.083 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 12527514 BIEIJWQFXKLMRW-UHFFFAOYSA-N 467.513 4.161 0 40 JIAB C[C@H]1CCc2c(sc3nc(SC[C@H]4CSc5nnc(-c6cccnc6)n54)nc(N)c23)C1 12545473 KMZDCTQTHICJQE-AAEUAGOBSA-N 467.649 4.491 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H](C)NC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12739374 DKUCUJMEPIQONW-GOSISDBHSA-N 450.579 4.233 0 40 JIAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)cc1Cl 12750069 BWKJJVNPCNKNHG-KRWDZBQOSA-N 482.968 4.460 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)N1CCC(CCc2ccccc2)CC1 12806748 POBCQTRIIVHESX-UHFFFAOYSA-N 476.589 4.237 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1 13031169 XRELSEZFNIKHJM-HHHXNRCGSA-N 484.604 4.326 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13031338 HIZYYEYXQIRCOF-VWLOTQADSA-N 477.540 4.096 0 40 JIAB Oc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1 13038393 SGAGBSJIIHCXEL-UHFFFAOYSA-N 493.658 4.284 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC[C@H](C)C3 13499714 IVLUZKWKMDJJPX-AWEZNQCLSA-N 451.621 4.223 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506062 FSCBRZSPPKVURR-QHCPKHFHSA-N 483.565 4.039 0 40 JIAB CCc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13514086 FKSSSTCGBUVHTJ-HXUWFJFHSA-N 450.000 4.114 0 40 JIAB O=C(c1ccccc1Cl)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 13555758 XVPDWUZGUILTPR-WLGONLEPSA-N 483.955 4.355 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cccc(Cl)c2)cc1 13632880 XRZMXBGCIFXYMJ-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl 13680528 UAMMSROFMJZBFC-QFIPXVFZSA-N 456.951 4.385 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NC(C)C)cc1 14153231 VMKLLVZKVWEWAG-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB COc1ccc(-c2nnc(SCc3cc(F)cc4c3OCOC4)n2C[C@H]2CCCO2)cc1 14251934 FSXZMJKXITVFGC-HXUWFJFHSA-N 457.527 4.431 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)cc1 15956616 XEIABGQEVKGWEV-ISKFKSNPSA-N 467.481 4.358 0 40 JIAB biogenic CC(=O)c1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 16890757 HKJYVPWEHHLWIW-UHFFFAOYSA-N 450.498 4.241 0 40 JIAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1 17315625 KKGNVRGNXIBVAT-UHFFFAOYSA-N 482.606 4.303 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1 20006926 PGTHSHLYVIFLHF-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 20019832 QUTSGYKLCFNMAT-GOSISDBHSA-N 454.548 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccccc2F)cc1 20460910 LRZXZRRBPHTOSP-UHFFFAOYSA-N 492.576 4.140 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c2ccccc2)cc1 20490933 GUYAJANHJHTYFA-LJQANCHMSA-N 498.601 4.175 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20676068 QYHILNYDZGZLPY-BJKOFHAPSA-N 495.576 4.368 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1I 22134511 GFGAWRULHVTNSN-UHFFFAOYSA-N 470.616 4.072 0 40 JIAB CCc1ccc(Nc2nn(CN3CCN(Cc4nnc5n4CCCCC5)CC3)c(=S)s2)cc1 22802148 UCIVQFGCBNVFGY-UHFFFAOYSA-N 484.699 4.073 0 40 JIAB Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cnc12 23150375 WGJIVMCBMGEXFA-UHFFFAOYSA-N 496.976 4.188 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)N2CCOCC2)cc1 23555130 MEZGKZVJQDSJRV-HHHXNRCGSA-N 482.584 4.351 0 40 JIAB Cc1cc(C)c2c(c1)N(CN(C)Cc1c(C)nn(Cc3ccccc3Cl)c1C)C(=O)C2=O 24071089 VFPQFAFOIVSTOH-UHFFFAOYSA-N 450.970 4.437 0 40 JIAB CNC(=O)c1ccc(CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 24277515 XOURLKBXITXMFJ-UHFFFAOYSA-N 484.556 4.188 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1ccc(F)c2ncccc12 24579048 YJOXYDJSWHJTMS-UHFFFAOYSA-N 479.489 4.198 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccco2)ccc1OC 24749017 YKXCYLANNYXXGB-UHFFFAOYSA-N 456.564 4.161 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(-c3cccc(F)c3)n2)cc1S(=O)(=O)N1CCCC1 24830968 BHYRSUOXQOPMND-UHFFFAOYSA-N 489.594 4.314 0 40 JIAB Cc1ccc(-c2nc(Cn3cnc4c(cnn4-c4cccc(C(F)(F)F)c4)c3=O)no2)cc1 25590072 WOPDATIQSHLVRX-UHFFFAOYSA-N 452.396 4.008 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1)S(C)(=O)=O 25727517 QRCZLLYXLYNUGS-UHFFFAOYSA-N 455.502 4.019 0 40 JIAB CCCC(=O)Oc1cc2oc(=O)c(C(=O)NCCC(=O)OCc3ccccc3)cc2cc1Cl 26522541 DPJWSWPYDQEQFV-UHFFFAOYSA-N 471.893 4.015 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccccc2F)c1 32787900 HECBQSDTPGKEAE-UHFFFAOYSA-N 456.539 4.192 0 40 JIAB CCCn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)nc(O)cc1=O 32900930 PSVWRJXZSXUTLX-KRWDZBQOSA-N 478.530 4.168 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)sc2c1CC[C@@H](C)C2 32931882 PKEZUNUXNNGLTC-QGZVFWFLSA-N 495.601 4.326 0 40 JIAB CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 33374426 OAFMCDZPILCFPX-UHFFFAOYSA-N 468.579 4.481 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937103 LLKUXIIFVDUPNR-NOZRDPDXSA-N 490.583 4.295 0 40 JIAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl 35372924 HHPQVJNPWNFICM-UHFFFAOYSA-N 456.999 4.344 0 40 JIAB CC[C@H](NC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 36758699 SMHWWVLHDQNFLY-AOSWFRPUSA-N 464.404 4.153 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(-c3ccc(C)o3)n2)cc1S(=O)(=O)N1CCCCC1 40073734 AGJMHNGSHIMEHH-UHFFFAOYSA-N 489.619 4.466 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccc(Sc3nc(C)cs3)cc2)ccc1OCC(N)=O 40148876 HMOBEQJAZYLBIV-ONNFQVAWSA-N 455.561 4.127 0 40 JIAB Cc1nc2nc3ccn(-c4nc(C5CCCCC5)n[nH]4)c(=O)c3c(-c3ccccc3Cl)n2n1 40398415 JZYQTTUWROEMPP-UHFFFAOYSA-N 460.929 4.223 0 40 JIAB CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 51347601 LVVRSDDTONALDH-VOTOIRCESA-N 474.642 4.298 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)cc1C 57491303 ZOBOHTYRLDJITR-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCCN1Cc2ccc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2C1 58163377 YMHKOMZJENTUNY-FOWTUZBSSA-N 453.608 4.063 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)CCCCOc3cc(C)ccc3C)C2)cc1 60359356 CFKJPFMUMOUCJF-QHCPKHFHSA-N 472.651 4.378 0 40 JIAB COC(=O)c1c(CC(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccc(C)cc2)[nH]c(C(C)=O)c1C 62613403 SUBTZDAVDMAYSI-QHCPKHFHSA-N 487.556 4.150 0 40 JIAB CCOC(=O)c1c(NC(=O)CNC(c2ccccc2)c2ccccc2)sc(C(=O)N(C)C)c1C 62678880 ZYLNCHROGJQINO-UHFFFAOYSA-N 479.602 4.253 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(Cl)cc(Cl)c5)nc34)n2)cc1 67219127 UEDOANHNYCLEFN-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB CC(C)(C)c1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccn3)cc2)cc1 67896722 GYFGMHQBKKRGRT-AOYPEHQESA-N 473.573 4.092 0 40 JIAB biogenic,in-vitro C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325772 FGYUBFCPFZQMKU-BJICXTOASA-N 461.687 4.252 0 40 JIAB biogenic COc1cc(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(F)c3)no2)cc(OC)c1 98211416 TZWIMPPKFBSDID-UHFFFAOYSA-N 452.442 4.009 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 101204853 IOWYQQPKKPAEHG-NARGUJOISA-N 470.356 4.041 0 40 JIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1 103302195 RONZWOOUYHPYMP-FUHIMQAGSA-N 453.674 4.068 0 40 JIAB COc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](CC(=O)O)(C5)C4)c(=O)c2Cl)cc1OC 217484072 XQUMBCROPUIPGX-NBSXXTPDSA-N 473.957 4.428 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222582701 KFKUEOGBPOXWKX-XMMPIXPASA-N 478.564 4.162 0 40 JIAB Cc1ccc([C@H](NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 223163062 BKFRWYBFMDMUQG-HHHXNRCGSA-N 494.613 4.218 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223389770 MZQDIJXXRSKULX-LJQANCHMSA-N 452.576 4.330 0 40 JIAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@@H](C)C(=O)NC1CCCC1 223783921 DSKRTRBRIMKTOT-QFIPXVFZSA-N 499.677 4.017 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NC(c1ccccc1)c1ccccc1 224121501 DXYJPFVFFXFLGW-UHFFFAOYSA-N 478.614 4.318 0 40 JIAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 224198773 SPBVGSHGJWFTRK-INIZCTEOSA-N 469.434 4.455 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224275202 FZVLKGDIWODSSQ-GOSISDBHSA-N 458.986 4.233 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 224320620 KWWIQELXIYCTPK-UHFFFAOYSA-N 469.028 4.045 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224439826 LHPNEQGNBSNZKY-HNNXBMFYSA-N 485.433 4.421 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 224513458 AYIMZKLRILWAHE-QHCPKHFHSA-N 486.977 4.390 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC 224681433 UCHYDMSPCIRSST-PGMHBOJBSA-N 489.528 4.142 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 225106545 VACJCKYLKLRONL-LJQANCHMSA-N 481.014 4.313 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225432427 MKLPCVKOYTZQJD-VXKWHMMOSA-N 485.635 4.021 0 40 JIAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1 408595468 QJATXALBYHPDGY-FQEVSTJZSA-N 466.603 4.294 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)cc3C)C(=O)[C@H]2C1 408659247 KIOVDAFQLIRISL-BVSLBCMMSA-N 472.541 4.108 0 40 JIAB CCOC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCC3)cc2s1 408750133 KRQPBMRULRPUND-UHFFFAOYSA-N 469.588 4.440 0 40 JIAB CCOc1cc(/C=C2/NC(=S)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1 408844418 ILLIZZADHDOELV-VIZOYTHASA-N 467.772 4.425 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2CC)cc1 409151086 GLKGKFDHNODYTF-IBGZPJMESA-N 495.649 4.292 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)COc2ccccc2C)Cc2ccccc21 643580110 QTEPWWOETTWEAD-UHFFFAOYSA-N 493.648 4.030 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 800154 DQAORIAIELAODL-GOSISDBHSA-N 454.470 4.168 0 40 JIAB COc1ccc([C@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC 831377 BDQWPPGNVYFDMX-HXUWFJFHSA-N 476.348 4.461 0 40 JIAB CCC(=O)Nc1ccc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)sc2c1 878008 VZVBKHZFXDTCKD-UHFFFAOYSA-N 459.593 4.113 0 40 JIAB Cn1c(=O)c2c(nc3n(-c4cccc(C(F)(F)F)c4)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 974350 HWMKGBNPKKQRAU-UHFFFAOYSA-N 473.842 4.015 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 1335307 ZXBVUVWLJHJHPX-JOCHJYFZSA-N 498.645 4.049 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 1401317 POIPDYAUAAGQIR-INIZCTEOSA-N 477.302 4.260 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(C)o4)c(=O)n31)c1ccccc1CC2 1406859 HMZNNJUXEDSBFV-XSZPGNIMSA-N 454.551 4.229 0 40 JIAB Cc1cc(C)nc(SCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1 1407236 RYZIYEFNWYEHPL-QGZVFWFLSA-N 496.564 4.109 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1cccc(Cl)c1 2691437 JVJIBVPZOGOXFZ-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 3288502 DKNXSMSKTRHNHV-UHFFFAOYSA-N 474.542 4.462 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccc(N(C)C)c2)sc2c1CC[C@H](C)C2 3315644 UWNDURQWIBMJJU-LSDHHAIUSA-N 458.580 4.300 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2C)sc(C(C)=O)c1C 3400317 CIFKWKHTMTWKIA-UHFFFAOYSA-N 472.592 4.271 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)Nc1ccc(Br)cc1F 3445405 NSPJXTZLXXTPFD-UHFFFAOYSA-N 463.134 4.404 0 40 JIAB CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCC)c5ccccc54)c(=O)n3n2)cc1 3649528 NDRHJUUZGKENFA-DQRAZIAOSA-N 474.586 4.062 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(C)c1 6078357 RQRXHQXBRXGDSA-UHFFFAOYSA-N 480.634 4.149 0 40 JIAB CCc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6135454 QJAKODVYYJGMOQ-UHFFFAOYSA-N 480.634 4.012 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCC(C)CC3)nn2)c1 8609842 HWNWRORVFGRNPX-UHFFFAOYSA-N 452.580 4.498 0 40 JIAB CCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@H]1CCS(=O)(=O)C1 8687946 JXYSHPDMJXAQNI-SFHVURJKSA-N 470.616 4.038 0 40 JIAB COc1cc(/C=C/C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 8917802 HVOLBQUGFVRMJR-QQJVPVJQSA-N 495.572 4.349 0 40 JIAB biogenic CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302534 ACIYPYUDEJAGQJ-NSHDSACASA-N 499.449 4.419 0 40 JIAB COc1ccc(CNC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3ccc(OC)cc32)cc1 9320020 OWJYKJURJDPQEY-UHFFFAOYSA-N 471.557 4.256 0 40 JIAB CCOc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(OC)cc4)n12)CC(C)(C)OC3 9357762 ZUWOLUOFIRJEKC-UHFFFAOYSA-N 499.618 4.328 0 40 JIAB CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 9408690 QHAGWBJWOFHMSA-LJQANCHMSA-N 489.630 4.319 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)C1 9416977 YDNRQUBTVMXQOA-LBPRGKRZSA-N 451.520 4.247 0 40 JIAB O=C(Cn1cnc2cc(F)ccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9465848 FWGIHYCMSZKNQF-FQEVSTJZSA-N 450.857 4.160 0 40 JIAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c(OC)c1 9584874 ZOIHWPNMSZMOQD-UHFFFAOYSA-N 488.993 4.455 0 40 JIAB Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccccc3C)c2=O)cc1 9692700 VWWXGSQTZQJBNO-UHFFFAOYSA-N 479.536 4.341 0 40 JIAB C[C@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1-c1ccc(F)cc1)N(C)C 9716497 XQVWWEFHOVXWIJ-GFCCVEGCSA-N 470.599 4.108 0 40 JIAB CCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc2ccccc2c1=O 9872526 XKTJOYIFWJVLJJ-MRXNPFEDSA-N 450.564 4.053 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccccc3OC)n2)cc1 9948477 HSMNJPYIPNIFSD-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 9951107 PFZYJDFOEUWOIZ-UHFFFAOYSA-N 471.970 4.194 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@H]1c1ccccc1 9956118 WGRSKZZAQFWSAG-FQEVSTJZSA-N 466.525 4.470 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 10358575 VOEMJOQNCNADSZ-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCS(=O)(=O)Cc2ccccc2)sc2c1CC[C@@H](C)C2 10687001 PHQODTNBTFNJLA-MRXNPFEDSA-N 463.621 4.383 0 40 JIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11419056 JTCUGNJFSYJUAF-LJQANCHMSA-N 460.937 4.213 0 40 JIAB COc1cccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 11696241 LHLIWEYEEVGHKV-MRXNPFEDSA-N 482.587 4.089 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)c(OC)c1 11726593 IWQBQERNXQIELA-HNNXBMFYSA-N 483.615 4.076 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1)CC3 12391370 LNLFAVLHRHBUTK-UHFFFAOYSA-N 463.559 4.445 0 40 JIAB biogenic Cc1nc2cc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)ccc2n1-c1ccccc1 12602869 ZYLPPXRZVROMFL-AREMUKBSSA-N 458.537 4.276 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1 12708954 GWDICWMLMPFUDW-OAQYLSRUSA-N 478.593 4.454 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)COc4cc(Cl)ccc4Cl)CC3)n2)cc1 12769210 HAALDEBVJDJFNN-UHFFFAOYSA-N 461.349 4.075 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(Cl)c(O)c(OC)c1 12772333 FHSZGYFOCVWCFF-HXUWFJFHSA-N 490.965 4.098 0 40 JIAB CC(C)(C)C(=O)NCCCC(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 12820024 ANJGRSDBPIESMG-WJDWOHSUSA-N 486.421 4.088 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc(Cl)c1OC(C)C 12886388 FQIIGYAVROJELR-ZIAGYGMSSA-N 453.992 4.454 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1cc2c(cc1Br)OCCO2 12932197 FKMFAWDFLHVGDT-UHFFFAOYSA-N 484.188 4.362 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N(Cc1ccco1)Cc1ccco1 13096115 KQOLPKJGHOXIFL-UHFFFAOYSA-N 462.527 4.467 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)sc2c1CCCC2 13117086 ZNVQMKLOOVGXRU-UHFFFAOYSA-N 471.583 4.189 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)CC2=O)cc1 13117107 PSSVXOBWEJBIIQ-LJQANCHMSA-N 459.550 4.062 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccc(F)cc2)o1 13506005 YBWSYSITRNJYAO-HSZRJFAPSA-N 483.565 4.352 0 40 JIAB Brc1ccc(OCc2nnc3sc(-c4cncc(Br)c4)nn23)cc1 13682564 SGYJSHBYSKOTNR-UHFFFAOYSA-N 467.146 4.352 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@H]3C2=O)cc1 13811096 MEOVXIPFMQXRAW-VJBWXMMDSA-N 450.441 4.415 0 40 JIAB CN(Cc1ccc(Br)s1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 14181057 FETZLUOWYPOXSO-IZZDOVSWSA-N 495.420 4.254 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)c1 14224412 KMFVPYYBTKVKIV-UHFFFAOYSA-N 480.384 4.129 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 15183853 LRRCETHKBADDNR-UHFFFAOYSA-N 489.601 4.390 0 40 JIAB O=C(c1ccc(C2SCCS2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 15560062 UBXNDCPKRVOYOE-UHFFFAOYSA-N 475.082 4.027 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 15996345 NAPWZHSPJUSRDX-RQXXJAGISA-N 476.747 4.078 0 40 JIAB COc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 18181109 JQUJAFFDVYKGQT-XMMPIXPASA-N 489.528 4.079 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236437 IDTHPRXUAAXHAY-SANMLTNESA-N 483.620 4.240 0 40 JIAB CSc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 19931124 UXHPCOJFGIKRIL-FDDCHVKYSA-N 454.617 4.176 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22306314 QHFZYEWJSMEAEK-HSZRJFAPSA-N 464.587 4.474 0 40 JIAB CCOC(=O)C1CCN([C@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852214 ARVBPFWZPGPUEC-GOSISDBHSA-N 470.526 4.260 0 40 JIAB O=C(CN1CCN(CCc2ccccc2)CC1)Nc1ccc(Br)cc1Br 22930643 HDEJBYMZFNCBDX-UHFFFAOYSA-N 481.232 4.010 0 40 JIAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c(C)c1 32640011 SMCOMKJZWMRICC-RTBURBONSA-N 498.457 4.324 0 40 JIAB CCCCCCn1nc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O 32910820 DZNHNGVEYODAGD-IBGZPJMESA-N 461.562 4.107 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287505 RPJDJBRJXXSRAQ-UHFFFAOYSA-N 454.527 4.095 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 35372113 JBBPNPJYGJIXEP-UHFFFAOYSA-N 461.543 4.475 0 40 JIAB O=C1N[C@@H](c2ccc(-c3cccc(F)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 35633372 SZFMCXIQFSYJME-WFXMLNOXSA-N 466.362 4.329 0 40 JIAB COc1ccccc1N1CCN(C(=O)CN2CCc3sccc3[C@@H]2c2cccs2)CC1 36441095 INSFOWOJOSYSJF-XMMPIXPASA-N 453.633 4.115 0 40 JIAB Cn1ccnc1[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1F 36692710 LOULJYMXJZDHIG-HXUWFJFHSA-N 461.463 4.095 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCc1ccc(F)c(Cl)c1 57487114 VACABBMSDVXSCB-UHFFFAOYSA-N 454.845 4.043 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3cc(C(=O)Nc4ccc(OC)c(Cl)c4)c(=O)[nH]c3C2)cc1 64775536 ALDGFODQDHLSAE-AWEZNQCLSA-N 452.894 4.211 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N(C)c2ccc(F)cc2)nc2ccsc2c1=O 72328247 QZMNZDLSGAULFT-UHFFFAOYSA-N 469.563 4.409 0 40 JIAB COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115740 RYZAKSZUAUZTFU-IBGZPJMESA-N 483.476 4.408 0 40 JIAB biogenic CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cccc(Br)c2)CCO1 96117366 VSTPKGBYSHFQLM-XJKSGUPXSA-N 452.374 4.256 0 40 JIAB Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)CN2CCOCC2)c1 97104899 OHHPFMPIDWLPJP-AREMUKBSSA-N 495.583 4.451 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc1)n2CC 100821107 JPDOPJARHJJUNU-QXXHGPKRSA-N 487.647 4.283 0 40 JIAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1cccc(F)c1 100831691 SEHUSYPUJNXBOD-CTNGQTDRSA-N 464.294 4.371 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 139035845 VTIVUQRFHPEVCC-UKRRQHHQSA-N 479.758 4.194 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 222774731 XMCRCCIQEDXXCT-HNNXBMFYSA-N 489.088 4.120 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222821547 BNSPYNJZMYNAJU-CQSZACIVSA-N 455.407 4.399 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223207014 MGXPTUMWDKHOOL-SVBPBHIXSA-N 474.576 4.304 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCC2 223214682 WCEMGVVJNLIUBA-QGZVFWFLSA-N 461.027 4.248 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1 224056906 HZNONUMDBXGZRD-UHFFFAOYSA-N 451.592 4.375 0 40 JIAB CN(c1ccc(C(=O)NCCOc2ccccc2Cl)cc1)S(=O)(=O)c1cccs1 224236600 NZTLAQKEFGJZEV-UHFFFAOYSA-N 450.969 4.035 0 40 JIAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)ccc1Br 224290725 WSZIXCUYDSGILJ-UHFFFAOYSA-N 487.788 4.316 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1Br 225000052 LQZKACCSIUTCMQ-QGZVFWFLSA-N 491.426 4.342 0 40 JIAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)s1 225284865 CRODJTQBBJGION-UHFFFAOYSA-N 489.088 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)c(Cl)c3)C2)cc1 225519507 BOINXVZZDYDKLT-CQSZACIVSA-N 471.804 4.450 0 40 JIAB Cc1cncc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)c1 257269936 MSAWJHAOFBBXRF-UFOFSCLASA-N 450.535 4.159 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1 257318026 VMESSHOPYMORMG-QHCPKHFHSA-N 465.015 4.018 0 40 JIAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(Cn3ccnc3)c2)C1 257321948 WEAATQFSTGCKEV-GDLZYMKVSA-N 464.569 4.159 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1 408594201 GZYKRNGFZSCMEQ-UHFFFAOYSA-N 476.558 4.455 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 408603375 GFJFSUYAKZOUHY-JOCHJYFZSA-N 462.527 4.226 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccccc2)cc1 408620144 KETPTJHPJUCTBJ-QFIPXVFZSA-N 480.630 4.414 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)cc1 408635878 IVFBAAFDWCASSO-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2C)c1 408663156 LPKDWDBMEQZPMC-UHFFFAOYSA-N 475.339 4.251 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 409138224 ZPFWACUFMZFAMG-HNNXBMFYSA-N 478.603 4.160 0 40 JIAB COC(=O)c1cccc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)c1 409159274 VPZUQRIDTJAAFX-UHFFFAOYSA-N 453.520 4.089 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409343976 FCEJUTWQCATVEX-UHFFFAOYSA-N 450.351 4.034 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1C 409359707 XNHPZZRMUZLYLV-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1OCc1ccccc1 956731 RCNVYWOAACUHMP-HSZRJFAPSA-N 460.559 4.101 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1 982709 SMCMCJGVYHKQDO-UHFFFAOYSA-N 451.548 4.041 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3C)c(C)c2)cc1 1338838 MQCAAWCHHBZBJZ-UHFFFAOYSA-N 472.574 4.477 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)C[C@H](C)N4C(C)=O)cs2)cc(OC)c1OC 1365584 VBNOAVICAFFFQA-ZDUSSCGKSA-N 467.547 4.386 0 40 JIAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4sccc4C)c(=O)n32)cc1 2682218 LYTBEEXTUVKSPS-JCAJYURWSA-N 484.668 4.279 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccccc3)/c(=N/NS(=O)(=O)c3ccc(C)c(C)c3)oc12 2689934 PIGQKMMCIXKRBS-RFBIWTDZSA-N 477.542 4.105 0 40 JIAB Nc1c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc2n1Cc1ccco1 3328219 HWIDCAOHVKHEAU-UHFFFAOYSA-N 483.347 4.403 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)s2)cc1 3360407 MMQPTMJGPOTLAS-UHFFFAOYSA-N 459.622 4.224 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 8589951 BTGOMLHHHDLNRF-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 8782316 FXCYPJUAHOLMTE-KRWDZBQOSA-N 485.993 4.236 0 40 JIAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCC(C)C)c(OC)c1 8845318 LAYIMGMCXKXJLM-RUZDIDTESA-N 465.550 4.407 0 40 JIAB CC(=O)Nc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c1 8852194 OBZQWTNLWFZOQM-UHFFFAOYSA-N 458.540 4.153 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2cc(C)ccc2C)c1 8995198 FQMWETHEPGZZBS-UHFFFAOYSA-N 472.589 4.118 0 40 JIAB Cc1ccc2nc(CSc3nnc4n(-c5c(C)cccc5C)c(=O)c5ccccc5n34)cc(=O)n2c1 9125072 RZWGTDFTXJRIDF-UHFFFAOYSA-N 494.580 4.259 0 40 JIAB O=C(c1ccc(COc2ccc(Cl)cc2)cc1)N1CCN(S(=O)(=O)c2cccs2)CC1 9127811 HPCUSFVALMQZEM-UHFFFAOYSA-N 477.007 4.127 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3Br)cc21 9171771 NKQSPUISLPVKQU-UHFFFAOYSA-N 467.385 4.412 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1 9236336 ICBKVLXTUMPFNZ-RTBURBONSA-N 488.411 4.318 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cc(C)on2)cc1OC 9284288 XJVHRXJVQLLMLM-ZRDIBKRKSA-N 488.500 4.048 0 40 JIAB Cc1ccc(Nc2nc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)cs2)cc1 9512000 CLWCKXXQYQFDSL-UHFFFAOYSA-N 465.984 4.456 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nnc(COc2ccc(Cl)cc2Cl)o1 9614804 PVPRFXOTCOWPNP-UHFFFAOYSA-N 450.303 4.344 0 40 JIAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9618654 MJHXJVSFZVNOIP-XMMPIXPASA-N 471.582 4.369 0 40 JIAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1 9668900 BSPIPGJYRVZMRE-MHZLTWQESA-N 468.532 4.201 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)n1C[C@@H]1COc2ccccc2O1 9783470 GANXSRVGHBLADA-GOSISDBHSA-N 462.531 4.365 0 40 JIAB O=C(NCCc1ccc(OC(F)F)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9884898 PJEJZGQMUKUPRY-UHFFFAOYSA-N 472.941 4.089 0 40 JIAB O=S(=O)(c1ccccc1)n1nc(NCc2ccc(F)cc2)nc1NCc1ccc(F)cc1 9907525 DZERHRNVOOHXNH-UHFFFAOYSA-N 455.490 4.018 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O 9973743 GAXDKFWVKKHHLS-BJKOFHAPSA-N 489.524 4.340 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)cs1 9985060 LVHJFSGMIRSQQA-RUZDIDTESA-N 479.602 4.059 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)c(OC)c1 10026782 DEVLLXGRNDVZCB-UHFFFAOYSA-N 498.542 4.337 0 40 JIAB COc1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(OC)cc1Cl 10434479 JIYJFUHHMBZFCN-GFCCVEGCSA-N 461.367 4.112 0 40 JIAB COc1c(Br)cc(Cl)cc1NCC(=O)N1c2ccccc2NC(=O)C[C@H]1C 10945003 VMZSFAGQPSPHPD-LLVKDONJSA-N 452.736 4.287 0 40 JIAB Cc1cc(NC(=O)c2cccc3ccccc23)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444318 VLWMEGWDCWJCEE-UHFFFAOYSA-N 479.475 4.148 0 40 JIAB CCOC(=O)c1cc(Cl)c(OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)c(Cl)c1 12535247 KXOMPTXOBPLMTH-IBGZPJMESA-N 462.333 4.188 0 40 JIAB CCCOc1ccc([C@@H]2NC(=S)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC 12553249 AXJBISVNDMFCHB-QFIPXVFZSA-N 456.564 4.375 0 40 JIAB CCc1ccccc1-n1c(SCCCc2nc(-c3ccccc3)no2)nnc1N1CCOCC1 12589627 GKBZPNAVVFGPMW-UHFFFAOYSA-N 476.606 4.441 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 12676135 KVCIFGSFTRUWMQ-NRFANRHFSA-N 462.637 4.301 0 40 JIAB CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 12762326 PCFRLUJECGGLNU-FQEVSTJZSA-N 469.632 4.049 0 40 JIAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12780713 JLDAZYYLTSADFV-HXUWFJFHSA-N 484.643 4.043 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCN1C(=O)CSc2ccccc21 12854026 XRUKHDCWUUTMPI-UHFFFAOYSA-N 454.470 4.198 0 40 JIAB COC(=O)c1c(COC(=O)CNC(=O)C2CCCCC2)nc2ccccc2c1-c1ccccc1 12856279 WFHMCBBGCQXQCM-UHFFFAOYSA-N 460.530 4.428 0 40 JIAB Cc1cc(-c2cc(C(=O)N3CCCN(CC(=O)NC(C)C)CC3)c3cnn(C(C)C)c3n2)c(C)s1 12918694 DGZBFSSMMALOOG-UHFFFAOYSA-N 496.681 4.030 0 40 JIAB COC(=O)c1sc(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)c(C(=O)OC)c1C 13149117 QWIIOXAYHSSZCM-UHFFFAOYSA-N 481.526 4.021 0 40 JIAB 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CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)c(Cl)c1 222841575 ISQPQOCTAJKXPV-UHFFFAOYSA-N 453.973 4.046 0 40 JIAB CCOc1cccc(N(CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 223334780 PIQBRRWAHCYJHV-SFHVURJKSA-N 462.612 4.169 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1C 223413194 NMLXGJORKLTFRX-MRXNPFEDSA-N 453.402 4.018 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223565053 LIYVEJBWAJLRQF-HXUWFJFHSA-N 491.009 4.242 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 223907556 WSTVDGVELRHWOQ-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 223915052 XRXZFPDEOJMZHF-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 224145641 QJHSADCSAUHOGQ-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 224325144 LIFWSWLKVIUJQS-OYADDEIPSA-N 450.560 4.420 0 40 JIAB 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NC(=O)[C@H](Cc1ccc(Cl)cc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1F 1640632465 ISGNFYYJHJRUFZ-FQEVSTJZSA-N 453.926 4.367 0 40 JIAB CCc1cc(C(=O)N2CCC[C@]3(C[C@@H](O)[C@H](c4ccccc4)N(Cc4cccc(F)c4)C3=O)C2)on1 2037873418 IQZONIVBSYOZFI-CRRLPVGBSA-N 491.563 4.133 0 40 JIAB CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@H](CC)C2 2107447 OTJWXIZZFDLVTQ-ULQDDVLXSA-N 485.675 4.418 0 40 JIAB biogenic CCOc1cc(/C=C2\N=C(c3ccco3)OC2=O)cc(I)c1OCC 2303055 NPRNLPRIOYENKJ-LCYFTJDESA-N 453.232 4.026 0 40 JIAB CCOCCCNC(=O)c1c(N)n(-c2ccc(Br)c(C)c2)c2nc3ccccc3nc12 2447806 DIJAFLMRUUMKOE-UHFFFAOYSA-N 482.382 4.383 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)c1 2630980 KTXDDYIYVSNNCR-UHFFFAOYSA-N 461.543 4.147 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)cc1 3185292 QGPFFENTASXYGM-MDWZMJQESA-N 498.386 4.282 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 3247604 WQJBLJYHAGWYJD-OAQYLSRUSA-N 462.527 4.005 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl 3294802 MKNGFEZNRNUYKX-UHFFFAOYSA-N 475.961 4.095 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccnc3Cl)ccc2N2CCCC2)cc1 5941013 WUDIJYNDIQUQAP-UHFFFAOYSA-N 486.981 4.397 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(CC(=O)Nc4ccccc4)n3C)n2)cc1 8442185 LUEQAOUFSKBNNP-UHFFFAOYSA-N 478.603 4.159 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1OC 8589940 PCMBMGRDDFCUHN-XMMPIXPASA-N 476.533 4.136 0 40 JIAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 8684693 VUBXRJZIKYFDFR-VYDXJSESSA-N 450.815 4.447 0 40 JIAB O=C(NCc1nccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 8780112 ZCGIVXQREFBUQC-UHFFFAOYSA-N 457.983 4.383 0 40 JIAB COc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 8845777 QXTDLYOKQDPJDJ-VWLOTQADSA-N 456.502 4.248 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 8851067 CPYKQWPJEDLKBI-UHFFFAOYSA-N 485.587 4.240 0 40 JIAB CC[C@H](N1C(=O)N[C@@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8868574 CCVVZPYISQMJRD-GVFTWXDOSA-N 463.500 4.222 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994873 IQFQHDKSJFGDBB-RUZDIDTESA-N 492.576 4.087 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 9097012 MPZWZQXPEIPROY-BDYUSTAISA-N 469.585 4.485 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c(C)n1C 9128238 VDHDDSHTSURVMC-UHFFFAOYSA-N 474.966 4.160 0 40 JIAB Cn1c(SCC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1 9171506 XFCPMOHWULIPMO-RMKNXTFCSA-N 499.596 4.487 0 40 JIAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1 9238869 MZNGQEDERAWIPH-GOTSBHOMSA-N 487.585 4.038 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)CNCCO)cc1 9260600 LVZYWKQIUKJRFJ-XMMPIXPASA-N 485.613 4.169 0 40 JIAB COCCCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nc2ccccc2c1=O 9412935 LDIUNAMNOUFBOX-UHFFFAOYSA-N 467.513 4.389 0 40 JIAB CCn1cnnc1SCc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 9413169 QJNNNLQNTYYXLE-UHFFFAOYSA-N 454.581 4.066 0 40 JIAB COc1cc([C@@H]2CC(=O)N(CC(=O)Nc3cc(C)on3)c3ccccc3S2)cc(OC)c1OC 9414569 HPKNQIUEAWXHMZ-FQEVSTJZSA-N 483.546 4.218 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1cc(C)ccc1C 9440596 NQHLJLBQSUFIBZ-UHFFFAOYSA-N 460.644 4.231 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc[nH]2)ccc1N1CCCCC1 9468257 BRILNINKOMHLII-UHFFFAOYSA-N 454.552 4.067 0 40 JIAB COc1ccc(-c2cnnn2-c2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 9469111 GJJFUMRYQYRSRK-UHFFFAOYSA-N 457.509 4.044 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)s1 9549601 IVNQBMUKNVSPID-NDEPHWFRSA-N 487.625 4.411 0 40 JIAB Cc1ccc(C)c(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)n2)c1 9592457 WGYHXAPUANXGCG-UHFFFAOYSA-N 471.604 4.009 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 9599649 JGUKOMJQLPRSNB-UHFFFAOYSA-N 467.528 4.102 0 40 JIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)c23)C1 9633105 CSXQMFITINPMPQ-SNVBAGLBSA-N 458.634 4.196 0 40 JIAB COCCCNS(=O)(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)cc1 9667415 UGIKGFRWTANQAA-LYBHJNIJSA-N 450.560 4.181 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)c2cc1C(C)C 9670342 CBOJSYNBXOYVSD-RKOGDMNLSA-N 482.577 4.405 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)[C@H]1CCCc2ccccc21 9730120 UIMRXVKXPRYORC-QFIPXVFZSA-N 462.015 4.072 0 40 JIAB COc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2[C@H](C)N2CCCCC2)cc1 9731218 OLEOZDYGBFGBMB-HNNXBMFYSA-N 482.635 4.413 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCc2ccc(Cl)cc2)cc1 9763392 WWWKDNAWYXRHEK-HXUWFJFHSA-N 459.999 4.128 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(-c4ccccc4)cn3N)[C@@H](c3ccco3)C2)cc1 9792778 LTYIVHUOALIKPS-JOCHJYFZSA-N 473.558 4.336 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)/C=C/c1ccc(C(F)(F)F)cc1 9808807 WXNMDBSFFATVJB-DHZHZOJOSA-N 454.832 4.012 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c(C)n1CCc1cccs1 9877881 MTOGTFBGGXSYAX-DEOSSOPVSA-N 471.529 4.337 0 40 JIAB CCCNC(=O)[C@@H]1CN(C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c2ccccc2O1 12540622 HOTDLHYYGPKSBI-VWLOTQADSA-N 454.530 4.268 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)N(C)C)cc1 12605048 CCMOXNACJFDDOB-XMMPIXPASA-N 481.618 4.146 0 40 JIAB COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(C(=O)O)c1OC 12661195 XRPQLPMHAJMQSR-IQGLISFBSA-N 474.469 4.373 0 40 JIAB biogenic C[C@@H]1CCc2c(sc3nc([C@@H](C)N4CCC(C(=O)Nc5ccccc5O)CC4)[nH]c(=O)c23)C1 12980816 VZVQLDIVEYCWBP-HUUCEWRRSA-N 466.607 4.227 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCCN(CC(=O)NC(C)C)CC3)c3ccccc3n2)c(C)c1 13006135 NZQDLEIJCVBNKZ-UHFFFAOYSA-N 458.606 4.191 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n12 13085852 RWOMIBQVUPSWEA-HSALFYBXSA-N 496.681 4.357 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc(-c4ccccc4)oc3=S)CC2)cc1 13097610 HIOBSSIINUQOLW-UHFFFAOYSA-N 472.636 4.134 0 40 JIAB O=C1CCc2cc(C(=O)CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)ccc2N1 13110073 RGGMXGOEZJSDLG-INIZCTEOSA-N 454.577 4.045 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)COC(=O)COc1ccc(Cl)cc1 13129401 QFISBAOWKOXNPU-UHFFFAOYSA-N 487.767 4.446 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)cc12 13141825 SUDQVLVRZLQIKT-UHFFFAOYSA-N 496.976 4.291 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2ccccc2F)o1 13163906 IMPJXAZSOLUFQH-UHFFFAOYSA-N 455.445 4.226 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500455 YSEXMAVBWHTXLN-ZCYQVOJMSA-N 490.608 4.303 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 13646655 RULSJGQXHRTNLK-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(Br)cc3C(=O)O)cc2C1=O 13942157 HWTZRWACHNZQLE-UHFFFAOYSA-N 495.285 4.209 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1Cl 14271033 RGGKEVYJAVGLSL-UHFFFAOYSA-N 464.687 4.219 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC 15620153 UBQMUGROKRCRQM-UHFFFAOYSA-N 487.647 4.355 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19820358 RWHYZHVONJKVBH-JWQCQUIFSA-N 485.540 4.369 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccc(F)c(F)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936307 OFSRAAOHDGHSIV-QFIPXVFZSA-N 460.502 4.364 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 20484671 UQRCRDNIDMFPHN-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(COc3ccccc3F)n2N)o1 21272445 JTWNBSDXRUUAFO-UHFFFAOYSA-N 479.497 4.016 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(C)c(F)c3)cc(=O)n21 21797442 PJXALDCEWFZPAF-UHFFFAOYSA-N 451.527 4.293 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(OC)cc1 22368984 BLMLQCRZQHINJN-HSZRJFAPSA-N 456.539 4.297 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 22428408 VSJGPPZCHIXNAC-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)c(C)c1 22510001 FGRRXNIRRLCRII-QHCPKHFHSA-N 491.657 4.301 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 22537384 IRVYLPIWBVJGKC-UHFFFAOYSA-N 455.392 4.343 0 40 JIAB CCc1nc2sc([C@H](c3ccccc3F)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854893 MSTQTPFQZXKROI-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(N4CCCC4=O)cc3)nc2n1 23004127 QGCGBBYMYQWLGZ-UHFFFAOYSA-N 472.574 4.413 0 40 JIAB CCN(CC)CCCn1c(SCC(=O)Nc2cc(C(C)(C)C)no2)nc2ccccc2c1=O 23327630 NICWYXXJAKTTHH-UHFFFAOYSA-N 471.627 4.145 0 40 JIAB O=C1c2ccccc2C(=O)N1CCCCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 27018334 WKVILJNMGQXPMY-UHFFFAOYSA-N 489.977 4.046 0 40 JIAB CCN1CCN([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)c2ccccc2)CC1 28296131 MMHJICARMDSDCV-SANMLTNESA-N 476.621 4.485 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3nc(-c4ccc(I)o4)ns3)no2)cc1 28403266 HJMYDRRUCCMUQG-UHFFFAOYSA-N 494.270 4.319 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1Cl 30752601 ZKLJRKOALNBOIA-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(c3nc4ccccc4s3)C2)c1 32932216 GQIDRMLOPMEOPE-INIZCTEOSA-N 472.636 4.228 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 34720972 VNVSRHWSWJCTHX-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@H](O)COCc1ccc3c(c1)OCO3)CC2 34871983 UMLPUBLNBXHPFF-SIBVEZHUSA-N 483.586 4.019 0 40 JIAB COc1ccc2[nH]cc(C(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c2c1 34895599 IRWFGZFVLGCPGZ-SANMLTNESA-N 479.536 4.255 0 40 JIAB O=C(N[C@@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 35385796 KVMJSDSCLAGSAK-UHYGZKCKSA-N 475.203 4.047 0 40 JIAB biogenic O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1cccc(Cl)c1)Cc1ccco1 35673242 DRURNLREEAODNQ-UHFFFAOYSA-N 457.935 4.276 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 44901090 LGXAMGCMPSVFLE-UHFFFAOYSA-N 463.559 4.032 0 40 JIAB Cc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)n1 48987482 YKIFWBKQRDXKCC-UHFFFAOYSA-N 464.934 4.333 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)ccc1Cl 62577347 BGACETJFXXMKFQ-HNNXBMFYSA-N 485.075 4.311 0 40 JIAB O=C(NCc1ccccn1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65306700 GVYDCFILROSWCD-UHFFFAOYSA-N 474.952 4.380 0 40 JIAB CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCc4ccccc4C3)nnc12 67342077 SNARNEQHOMWWCE-UHFFFAOYSA-N 463.607 4.059 0 40 JIAB Cc1nnc(SCc2c(C(=O)Nc3ccnn3C[C@H]3CCOC3)oc3ccccc23)s1 71849959 SVPYGUBRRINSKL-CQSZACIVSA-N 455.565 4.370 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3OC)C2)c(OC)c1 95945128 WAHLESZNXJIRCI-JOCHJYFZSA-N 452.532 4.252 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2ccccc21 100821237 RFFGPOSJDAFSML-VHXPQNKSSA-N 451.573 4.289 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 102843857 NKEZYWTWEOVIMM-DNVJHFABSA-N 492.915 4.186 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)c1C 105938821 RKSFTTFYARYKOW-UHFFFAOYSA-N 473.894 4.104 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 222488986 ZWEHDASULUENHM-XMMPIXPASA-N 450.966 4.413 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1OC 222808794 BJDXAOZYEQMBAU-GOSISDBHSA-N 481.980 4.028 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)c(C)c1 222869768 SCQTZQZNKITHAJ-AREMUKBSSA-N 460.574 4.077 0 40 JIAB Cc1cc(N(CC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)ccc1Br 223869834 GXAWRXGTBFEHJU-UHFFFAOYSA-N 473.392 4.414 0 40 JIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224620885 JCLQYKMCXPIZJB-OAQYLSRUSA-N 461.400 4.122 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 225117282 SEIXTJSVSAZTHQ-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1S(=O)(=O)N1CCCCC1 225149029 VLZSYLMGGXLATM-UHFFFAOYSA-N 473.620 4.379 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)c1 225922201 KOASGTZKPGSXMC-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1cccc(OCc2cccc(F)c2)c1 257207123 BGLJZLCRVIDMKP-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)COc3cccc(F)c3)C[C@H]21 257257158 KOGZAJWCGBSKFF-FBZFJNBBSA-N 483.536 4.359 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccccc3OCC(=O)O)CC2)C[C@@H]1Cc1ccccc1 257284380 PCLKXNXYOYFNLY-DEOSSOPVSA-N 464.606 4.232 0 40 JIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)CCCNc2ncccn2)n1 257311124 UICCQKBGQSTGBG-OAQYLSRUSA-N 463.561 4.085 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(Cl)cc1 260728480 BQWIQHZNRQHBRM-ZBFHGGJFSA-N 485.831 4.381 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1Cl 408555487 GBSZTMYKFRHHBM-UHFFFAOYSA-N 472.950 4.118 0 40 JIAB COc1cc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c(OC)cc1Cl 408592944 LARHAHGILCONOD-UHFFFAOYSA-N 488.993 4.407 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c1 408595802 OMQCLGXCCRSCJL-UHFFFAOYSA-N 464.547 4.295 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c(C)c1 408614897 JJYYJAFCXMBPOO-LJQANCHMSA-N 477.586 4.052 0 40 JIAB COc1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c(OC)cc1Cl 408625796 YDLJRZFNPIWEPU-UHFFFAOYSA-N 484.977 4.458 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)ccc1Br 408656749 IYEWCFGTLJQRBV-RTBURBONSA-N 497.345 4.009 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408657486 UIKHTFJXZRPDAS-MYHSIESUSA-N 462.933 4.166 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408669717 RVBBDXQJZIAUAA-HYXYDATDSA-N 486.568 4.106 0 40 JIAB Cc1ccccc1CN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409063169 HXJUXOWFDQQIRT-UHFFFAOYSA-N 456.995 4.198 0 40 JIAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 409327949 NYGDFEIMMVFPNO-UHFFFAOYSA-N 450.351 4.034 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OCC)cc2)cc1 409389161 GMCOODQSERFGRZ-UHFFFAOYSA-N 470.547 4.302 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 409390654 KUWNTBXCIYSPKV-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB Cn1c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)nc2ccccc21 524732714 WMUJXBRSNIZAOU-RPLLCQBOSA-N 491.551 4.052 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cccn1 585270109 BVSUARKDNJEPAP-MHZLTWQESA-N 465.594 4.075 0 40 JIAB Cc1cc2nc(C)n(CC(=O)N3CCCN(C(=O)CC(C)C)c4ccccc4CNCC3)c2cc1C 643557467 NQCRRIHWAVXPHB-UHFFFAOYSA-N 489.664 4.363 0 40 JIAB COc1ccc(C)cc1CC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643560025 ILDNWRFOQOEYSO-NDEPHWFRSA-N 464.606 4.077 0 40 JIAB CN1CCCCCCN(C(=O)c2cccc(N)n2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583399 SLNCECPULZXQAV-QHCPKHFHSA-N 486.616 4.442 0 40 JIAB CC[C@@H](C)N(C)CCn1c(Cc2c[nH]c3ccccc23)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1 1613412480 KAWRIUFPELXOJS-CTNGQTDRSA-N 495.672 4.184 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC 949744 JKYWLYABXSTKJV-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374390 KUGWLLZEIYFDEW-QFIPXVFZSA-N 464.570 4.415 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(=O)c2cc1Cl 2331829 WPEMTRPPZFOWFY-UHFFFAOYSA-N 475.935 4.264 0 40 JIAB O=C(O)CCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2415833 XLRLFIUCEYIOFK-ZWKOTPCHSA-N 457.893 4.410 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccc(OC)cc3c2=O)cc1 2693496 YSFSYSTYGIFPIN-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB O=C(COc1cccc(OCC(=O)N2CCCc3ccccc32)c1)N1CCCc2ccccc21 3195728 KYDSBRCCINZNFE-UHFFFAOYSA-N 456.542 4.403 0 40 JIAB Cc1nc2ccccc2nc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 3356410 WTUDWVDPNRIDPW-UHFFFAOYSA-N 481.603 4.455 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4ccccc4s3)cc2)cc1 3445505 OYXSOYGYIILAEU-UHFFFAOYSA-N 467.572 4.447 0 40 JIAB aggregator Cc1c(Cl)cnc(NC(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c1Cl 3477855 ZABLTRKZWDRPGM-CQSZACIVSA-N 466.350 4.069 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CCc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccco2)no1 4356398 DEGJIDGMIFBNLZ-SANMLTNESA-N 492.576 4.166 0 40 JIAB C[C@@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1 5957064 FXMSGXQDOWUWBG-HYBUGGRVSA-N 460.530 4.292 0 40 JIAB Cc1sc(NC(=O)CSc2nnc(CCNC(=O)c3cccs3)n2C)nc1-c1ccccc1 8442078 HADHZQQXSFYGTD-UHFFFAOYSA-N 498.659 4.012 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NC[C@H]1CCCO1 9056906 YFVHWKXINUDCPX-QGZVFWFLSA-N 467.982 4.456 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1Cl 9064531 FZMDSKCYQUGYFA-UHFFFAOYSA-N 472.983 4.258 0 40 JIAB CC(C)Cn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)n1 9142449 BNYBXNYYORZIQX-GQCTYLIASA-N 465.366 4.422 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 9183622 OIHRSLQUDRAIRZ-FGGAIWKESA-N 481.017 4.359 0 40 JIAB NC(=O)CSc1ccccc1NCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9220425 IAFPUNGRHWBIJU-UHFFFAOYSA-N 453.951 4.199 0 40 JIAB CC(C)c1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2cnn(C(C)C)c2n1 9257103 PDDHNCPNZAPMPT-UHFFFAOYSA-N 477.565 4.355 0 40 JIAB COc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1 9295147 ZDFDLERCCBPNSF-GOTSBHOMSA-N 473.558 4.264 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N2CCCCC2)cc1 9338355 ASQBKOAOUSHUDB-AREMUKBSSA-N 493.629 4.453 0 40 JIAB CCCCCC(=O)NN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccccc1 9360521 GOWWGYDDTXHGGZ-IBGZPJMESA-N 472.998 4.282 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2)cc1 9467992 WIJJLHDKQXVSHJ-UHFFFAOYSA-N 493.629 4.234 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1 9493138 MHNAAZVURJCBMM-HZPDHXFCSA-N 459.593 4.225 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COc2nc(C)nc3ccccc23)nc1C 9507827 YEEPLNMDIJTBKH-UHFFFAOYSA-N 476.558 4.492 0 40 JIAB CCN(CCCNC(=O)CCCc1nnc2n(CC(C)C)c(=O)c3sccc3n12)c1ccccc1 9673579 XEQGMJUEBNVIKF-UHFFFAOYSA-N 494.665 4.117 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)c1 9738240 KDURRTCLVZLYFE-UHFFFAOYSA-N 469.954 4.459 0 40 JIAB O=C(Nc1ccc(C(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@H]2CCCO2)cc1)c1cccs1 9824090 QPSOESPLLBHZFX-LJQANCHMSA-N 488.569 4.058 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccccc2)cc1 10110717 CQPBAAFCURWUCH-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)ccc1OCc1c(C)noc1C 10444358 DPDWBKMTRYHGQD-UHFFFAOYSA-N 463.534 4.370 0 40 JIAB CCCCCn1nc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c2ccccc2c1=O 11751336 OCAOXJZOBAWRCZ-UHFFFAOYSA-N 450.520 4.220 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)sc2c1CCC2 12535293 NVLKUDVIMCXLQU-OAHLLOKOSA-N 463.625 4.137 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CSc3nnc(-c4cccs4)n3CC(N)=O)ccc21 12558203 MQFHSJHWMYEJOQ-UHFFFAOYSA-N 490.614 4.351 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H](C)CCCC(C)C)nnc23)cc1 12632717 SQCBTWJGJPTWDR-GOSISDBHSA-N 493.633 4.465 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@@H](NC(C)=O)c1ccccc1 12634938 RTTTWFSGLVYROQ-HXUWFJFHSA-N 494.569 4.341 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 12775502 UTGSLFCDAUPLJR-LBPRGKRZSA-N 499.330 4.201 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)ccc2Cl)c1 12824570 XEKKOKLAIYUGQK-UHFFFAOYSA-N 486.421 4.113 0 40 JIAB COc1ccc(C(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)c2ccc(OC)cc2)cc1 12888649 UDTVBXWTPYIYTA-UHFFFAOYSA-N 458.558 4.404 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)O)nc2ccccc2c1=O 13135797 MYFSXFXHHCNNSH-UHFFFAOYSA-N 475.526 4.213 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccccc2OC)c1C 13401265 WEIDVNPGBIVIBX-UHFFFAOYSA-N 454.504 4.122 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507330 CIOZNIVKJZAJHS-QHCPKHFHSA-N 498.942 4.030 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 13583765 AWGPTIPACBQTMI-UHFFFAOYSA-N 463.559 4.347 0 40 JIAB C[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13668416 SWMYFHJSTLHICF-OAHLLOKOSA-N 467.429 4.390 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)c1 13670319 ZOGOFXKLVJOVPI-UHFFFAOYSA-N 482.558 4.096 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C)c2)c(N[C@@H](C)C(=O)N2CCCC2)c1 14359102 KCGOAMBYXDNSKA-IBGZPJMESA-N 459.612 4.241 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 15229994 COWJBKXLAQMPKH-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 16507574 QOCDKCYYIOPWBI-UHFFFAOYSA-N 463.603 4.403 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)o1 16695156 LGAIIRZPTRFHNB-UHFFFAOYSA-N 471.494 4.251 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 16699382 GLBJVDZLWFFKBQ-LJQANCHMSA-N 454.470 4.090 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCCO)cc1 16711565 RDMIOVNGOHMGRO-MOSHPQCFSA-N 459.329 4.441 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1F 16846607 NEPURIXBJDLOLL-UHFFFAOYSA-N 473.507 4.466 0 40 JIAB COc1ccc(C(=O)N(C)CCOc2ccccc2Cl)cc1S(=O)(=O)N1CCCC[C@H]1C 16966732 IUBQEQVYFUMITM-QGZVFWFLSA-N 481.014 4.063 0 40 JIAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCC)nn32)ccc1O 17307175 VTZCWDPHCLQNJS-NRFANRHFSA-N 481.578 4.431 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19855602 CBTODOWSEIFPOH-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C1C[C@@H](c2cccc(Cl)c2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899875 BUEMFYMBXSFYRU-IBGZPJMESA-N 476.964 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccccc1C 20049157 VVOAUZBLPNJRKV-RUZDIDTESA-N 464.587 4.308 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C1CCCCC1 22851560 JTMPJHAUIOGZOI-QHCPKHFHSA-N 453.558 4.114 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CC[C@@H](C)C2 22918212 NCWVOPGZRZGDTP-LJQANCHMSA-N 469.651 4.194 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N(CCc3ccccc3)Cc3cccs3)ccc21 23325593 LULTXNZHBPSCED-UHFFFAOYSA-N 454.617 4.345 0 40 JIAB CC(=O)c1cccc(OC[C@H](O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 24757679 ULAWMHNWKRHERJ-JOCHJYFZSA-N 491.968 4.313 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nc(C2CC2)no1 25059088 IGHDMINMODLWIG-UHFFFAOYSA-N 461.566 4.260 0 40 JIAB Cc1cc(-c2csc(CN3C(=O)c4ccccc4S3(=O)=O)n2)c(C)n1-c1nccs1 25667596 YUCNBLOMKLHUFQ-UHFFFAOYSA-N 456.574 4.019 0 40 JIAB Nc1nc(COC(=O)c2c(-n3cccc3)sc3c2CCSC3)nc(Nc2ccc(F)cc2)n1 25828606 HPXPAQAZFKSINO-UHFFFAOYSA-N 482.566 4.335 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCCO4)CC2)c(OC)c1 26002362 GVPYOMILCJGEKS-SNAWJCMRSA-N 471.937 4.466 0 40 JIAB C[C@@H](OC(=O)c1cccc(OC[C@@H]2CCCO2)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 26443907 WBWZUSBVJJOURI-DVECYGJZSA-N 452.551 4.419 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)c1 32610641 SBUQKBASBNKTHB-UHFFFAOYSA-N 485.484 4.373 0 40 JIAB Cc1cccc(N2CCN(C(=O)C3CCN(c4cc(Oc5ccccc5)ncn4)CC3)CC2)c1C 33311914 ARNHSFVSZUKFBW-UHFFFAOYSA-N 471.605 4.451 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3c(C)n(Cc4ccccc4)c4ccccc34)C2=O)o1 33730081 NIBFBHNRPQQIBQ-HMAPJEAMSA-N 469.497 4.471 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 35388499 WGZRMNWVXHYWFA-QRQCRPRQSA-N 490.402 4.168 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](c3ccccc3)c3ccccc3C)C2)cc1 38755846 FPPFTJJJKKZMSB-NVQXNPDNSA-N 478.614 4.310 0 40 JIAB O=C1CSc2ccc(C(=O)N[C@@H](C(=O)NCc3ccc(Cl)cc3)c3ccccc3)cc2N1 40148884 NNQPHJAHLOJECJ-JOCHJYFZSA-N 465.962 4.172 0 40 JIAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40397174 TZWJOBIULVYYAU-UHFFFAOYSA-N 477.883 4.034 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)c2nc(-c3ccc(C)c(F)c3)no2)nc1 45795625 NOQMAJFVQQEJQI-AWEZNQCLSA-N 450.561 4.463 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 59415128 AQMMEIYJVYEMNA-BGBUVBPLSA-N 459.030 4.055 0 40 JIAB biogenic Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC(Nc2ccccc2Cl)CC1 62621145 MMXNXJYWWZZZNO-UHFFFAOYSA-N 480.922 4.449 0 40 JIAB Cc1cc(C)n(CC(=O)NC2CCCCC2)c(=O)c1-c1nc(-c2ccc(Br)cc2)no1 62728231 LTKUFSQDKTZIPQ-UHFFFAOYSA-N 485.382 4.394 0 40 JIAB Cc1cc(C)cc(Nc2nc(C)cc(=O)n2CC(=O)Nc2ccc(Br)cc2F)c1 67246375 RHCSBJCHZLDWES-UHFFFAOYSA-N 459.319 4.452 0 40 JIAB O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1 68740009 QPXLBZQISJHVJC-UHFFFAOYSA-N 486.288 4.119 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1c(Cl)cccc1Cl)[C@@H](c1ccc(Br)cc1)N1CCCN21 100165915 LLYHWUSAOTXZRZ-NUJGCVRESA-N 481.177 4.292 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 100399262 DAKLRVIWORURDB-HBGVWJBISA-N 480.948 4.287 0 40 JIAB Cc1ccc(Cn2nc(C)c([C@H]3C=C(c4ccc(-n5ccnc5)cc4)Nc4nnnn43)c2Cl)cc1 101621661 DHIVQUYPQXDLMH-JOCHJYFZSA-N 483.967 4.430 0 40 JIAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc(OC)c1OC 103428210 RSGQQSJFBZTQQV-DBTWGZIYSA-N 482.577 4.179 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 106738341 KNALCACYPRZDLI-GXHLCREISA-N 475.906 4.247 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 137436486 HTADZUJZNPUZCX-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)cc1OC 197908234 VGGZMDMBRFCNPD-MFCBUNOESA-N 498.579 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccccc2)cc1OC 222767254 LZYGHWPIMSCIGA-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 223066066 PYUAAOHQMWEYCK-GOSISDBHSA-N 461.400 4.470 0 40 JIAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2F)o1 223594975 KKIIXZXMESFDPA-OALUTQOASA-N 462.344 4.208 0 40 JIAB COc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1OC 224105472 CZELTYCXFUEZFO-HXUWFJFHSA-N 452.595 4.155 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1NC(=O)C(C)C 224519341 ZFZFHTQSACIKNZ-UHFFFAOYSA-N 461.653 4.077 0 40 JIAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224771248 SQJDFRUDTOWYRT-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225011568 GTEKMXBXIFLNSA-HXUWFJFHSA-N 486.421 4.013 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccccc3OC)cc2)cc1 225116940 GCZWJHZFUOIVIY-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225391156 AMYSGPWDQQTEQT-HSZRJFAPSA-N 458.624 4.271 0 40 JIAB CN(CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl)c1ccccc1 225805313 MXNHXLHVGZYWCH-UHFFFAOYSA-N 488.034 4.179 0 40 JIAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)C1 225806753 JDSUTDQVKIIQSB-QGZVFWFLSA-N 494.082 4.165 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225964619 YAXPUEVRQULBDK-BGYRXZFFSA-N 452.672 4.478 0 40 JIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCCC2)cc(N2CCCC2)n1 225992367 DNFGHNKVQDKAEJ-UHFFFAOYSA-N 494.709 4.492 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3sncc3c2)cc1 225999462 MGDLYNKUCHPVQU-UHFFFAOYSA-N 465.600 4.477 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccccc2)cc1C 226046135 QNDYUSAOAUEIPH-UHFFFAOYSA-N 481.599 4.443 0 40 JIAB CC(=O)N1CCN(CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)[C@@H](c2ccc(OC(C)C)cc2)C1 257199645 AAGHVELNYRQNLI-HHHXNRCGSA-N 476.621 4.094 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)c2cccc(-c3cncnc3)n2)n1 257222323 DSVWVLIGCJRCLY-NRFANRHFSA-N 457.925 4.209 0 40 JIAB Cc1c(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccccc2)cccc1N1CCOCC1 257244672 IMIFICIOYRHAOF-VWLOTQADSA-N 471.605 4.332 0 40 JIAB CCC(CC)C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N2CCOCC2)CC1 257277171 NWSWFNGVMWDFHG-UHFFFAOYSA-N 465.034 4.321 0 40 JIAB COc1ccc(C(=O)O)c(OCC(=O)N(CCc2ccccc2)Cc2cccc(OC)c2OC)c1 257279494 OGXAXGAZIMFPSE-UHFFFAOYSA-N 479.529 4.061 0 40 JIAB COCc1nc2ccccc2n1CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(C)=O 257297873 RJDBMFRELHTWJU-MVNQZMKCSA-N 488.632 4.186 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1 260712901 KUZALBIUNNPTBM-INIZCTEOSA-N 481.412 4.114 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCc1ccccc1 408561323 HTBIICFILAWZBR-UHFFFAOYSA-N 470.978 4.177 0 40 JIAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCN(c4ccccc4)CC3)sc2n1 408635659 GUXVWIZCYDDSGG-UHFFFAOYSA-N 453.637 4.366 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(OC)cc4)cc3)C2)cc1 408662635 XEKYUFJEZAJQFM-GOSISDBHSA-N 490.512 4.031 0 40 JIAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 408738651 UBZMZHRLOJQFIE-CRAIPNDOSA-N 488.363 4.145 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 408938988 SUNUQUOLGKDXLS-BKUYFWCQSA-N 491.931 4.459 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)NC[C@H]1CCCO1 409125126 JCTMCICIRIUHSH-PAEMTNLTSA-N 493.560 4.312 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4ccc5c(c4)CCCC5)CC3)CO2)O1 585263561 OXCGSICSKBSKHT-NLJOTIRTSA-N 471.638 4.051 0 40 JIAB COc1ccc(CC(=O)N2CCN(C)CCCN(C(=O)CC(C)C)c3ccccc3C2)cc1C 643555112 UCJPYXIRZPCKFS-UHFFFAOYSA-N 465.638 4.290 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnc3c(-c4ccc(Cl)cc4)cnn3c2/C=C/N(C)C)cc1 1548338330 KSIKTAWXFNUINA-OUKQBFOZSA-N 453.955 4.118 0 40 JIAB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cc(OC)c(OC(C)C)cc1Br 680006 ZPFTVXHDCJPURH-GOSISDBHSA-N 455.349 4.168 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918459 IRYWQGYEKZAMAB-UHFFFAOYSA-N 492.597 4.287 0 40 JIAB O=C(Nc1ccccc1F)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335979 YJQNSLKMUDFYBY-UHFFFAOYSA-N 460.465 4.068 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1376358 QLOBRSIGARSGNC-RUZDIDTESA-N 485.569 4.172 0 40 JIAB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)n23)cc1 1465381 PYCQLLWWGQZBAM-UHFFFAOYSA-N 490.614 4.295 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1OC 1897154 TYLBLBGMZPBSTH-SJJVXOANSA-N 496.588 4.042 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12 2123225 XJBXSWOMPZIREV-UHFFFAOYSA-N 463.530 4.078 0 40 JIAB biogenic O=C(N[C@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Cl 2137228 NCZWQXNXYILCLJ-WTOJCKNJSA-N 475.203 4.047 0 40 JIAB CN(C)c1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2439589 MXWYHYZKUHEVPT-UHFFFAOYSA-N 450.546 4.194 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 2451250 STODLTCBYYGFFB-UHFFFAOYSA-N 474.542 4.460 0 40 JIAB Cc1cccc(OCc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)o2)c1 2639842 YRYXHWUKSFQKBT-UHFFFAOYSA-N 459.325 4.020 0 40 JIAB Cc1ccc(-c2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c(C)c2)cc1 3270316 UEZAUPZEEMXTAV-UHFFFAOYSA-N 451.544 4.211 0 40 JIAB O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 3274966 FTVRNZHXSHPJQC-UHFFFAOYSA-N 480.929 4.269 0 40 JIAB CC[C@H](CO)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3297438 XENOKOXHDANDBU-LLVKDONJSA-N 453.383 4.139 0 40 JIAB CCOC(=O)c1sc2ncnc(OCC(=O)NCc3ccc(Cl)cc3Cl)c2c1C 3300486 ZSJJBGYFGNGNFV-UHFFFAOYSA-N 454.335 4.178 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)sc(CC)c1C 3324656 SKDXQEWPXVITGA-UHFFFAOYSA-N 497.602 4.361 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cnc2ccccc2c1 6134508 HMVNDLCLGBDNJT-VWLOTQADSA-N 497.603 4.067 0 40 JIAB COc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)c1 8595708 NPGZXADREBYMDD-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB aggregator CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)c(F)c3)cs2)c1 8850166 SEFUKVPXDLYWQH-UHFFFAOYSA-N 476.530 4.292 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cc12 8943882 XIEXKFAIKPGLDE-HNNXBMFYSA-N 486.594 4.074 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)OCCO4)cc1 9225385 VQTBLEZYOBRWFT-UHFFFAOYSA-N 485.540 4.341 0 40 JIAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1cccc(C(F)(F)F)c1 9227500 JSDSANMFFQXRFC-UHFFFAOYSA-N 462.493 4.377 0 40 JIAB CCCCOc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1OCC 9254493 YNCMKWTXRMHGAR-UHFFFAOYSA-N 454.976 4.420 0 40 JIAB COc1cccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccccc2)c1 9288053 SVWVNGBXFKRSHE-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C 9375830 LMBJVVREUIVEFR-OAQYLSRUSA-N 466.611 4.028 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(C)nn(-c2ccccc2)c1C 9491664 GDYBHYGGHOMMIE-UHFFFAOYSA-N 464.566 4.375 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)sc2C)cc1 9631817 MADNDUQNGUQKLD-UHFFFAOYSA-N 457.577 4.164 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9633020 QXROHWRSSBGSQB-LJQANCHMSA-N 462.930 4.016 0 40 JIAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9728285 GRCKOQWFKMIXLH-GOSISDBHSA-N 468.604 4.377 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc2ccccc2[nH]1 9730450 QFFLOIFZIMLCMA-JOCHJYFZSA-N 459.527 4.067 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 9782283 KXFNGIVJAIHORU-HXUWFJFHSA-N 477.652 4.097 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)sc2C)cc1 9797194 JMRZPZCYDGKJCE-BSEYFRJRSA-N 470.595 4.202 0 40 JIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 10130320 HGQFXKKUVYXUOM-GOTSBHOMSA-N 475.497 4.086 0 40 JIAB O=C(Nc1ccc(I)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 10329705 AXUGMVIDIUTTPG-UHFFFAOYSA-N 478.311 4.344 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSC2CCCCC2)S(C)(=O)=O)cc1Cl 10338996 BEYBGENJRSTQGM-UHFFFAOYSA-N 463.065 4.077 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 10977346 ZDEDEKCAVXZYKQ-FQEVSTJZSA-N 458.624 4.289 0 40 JIAB O=C(CNc1ccccc1SC(F)F)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 11712555 LBOSFRAPGIIMKB-UHFFFAOYSA-N 491.585 4.100 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 11996568 MKVKUCLVLAUIQG-FKBYEOEOSA-N 480.879 4.317 0 40 JIAB CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3)nc12 12494513 BOQUHFKVWHJTGR-UHFFFAOYSA-N 491.638 4.181 0 40 JIAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1C 12631131 ZLENJWGUSIJZSP-KRWDZBQOSA-N 452.532 4.293 0 40 JIAB CCCOc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12775098 VRKLXRCTOHJAIM-QGZVFWFLSA-N 468.579 4.018 0 40 JIAB C[C@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12914725 HBRGVTXQGQAZFZ-MNOVXSKESA-N 476.555 4.117 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1C 13010159 BCRHTUZEBVXLEO-UHFFFAOYSA-N 478.578 4.449 0 40 JIAB O=C(CCCC(=O)N(C1CCCC1)[C@@H](C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1 13027638 VOCWFYCGNAVQGB-HHHXNRCGSA-N 492.620 4.467 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031198 SDQKNNXHLQIRAI-MHZLTWQESA-N 484.604 4.380 0 40 JIAB CCc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13032414 CICOOTQHKSLMJV-GJZUVCINSA-N 491.636 4.047 0 40 JIAB O=C(CCCOc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13112714 CAZPQWLAOZRWLG-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O 13494473 DPCOMDLICJKOCT-NRFANRHFSA-N 488.592 4.460 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1Cl)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506696 YWFGBUSJXIOCIR-QHCPKHFHSA-N 483.952 4.085 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)COc4ccc(Cl)cc4)s3)CC2=O)c1 13944430 LZFXPXSNMZTSOO-HNNXBMFYSA-N 456.955 4.346 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1 14792630 QNPNFFVLRPRHEU-OFNKIYASSA-N 455.558 4.207 0 40 JIAB Cc1ccc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1S(=O)(=O)N1CCCCC1 14941622 QPNZKHOKBRJFMY-UHFFFAOYSA-N 466.607 4.284 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)OCc1ccccc1 15920500 MHNKKLPLVMVJIQ-KGWIZABPSA-N 490.527 4.352 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1cccc(F)c1 16047915 DYGRZKZENGYDQG-UHFFFAOYSA-N 489.531 4.456 0 40 JIAB O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 16047999 LUMZQYYXYBVALW-UHFFFAOYSA-N 458.333 4.093 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)c(OC)c1 16635150 WQBQUVOBQLWMQV-CQSZACIVSA-N 452.960 4.030 0 40 JIAB Cc1cccc(CC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)c1 17122894 IDNVHODLMMMUER-UHFFFAOYSA-N 457.925 4.453 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 17170158 ZYLYIQCIJCQVIB-UHFFFAOYSA-N 469.009 4.344 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)o2)cc1 19417295 NQYOXWVHRLGZPJ-UHFFFAOYSA-N 494.617 4.199 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)ccc1Cl 20044403 OIBZDMURVFCBMO-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccc(Br)cc1)CCCC4 20191400 ZDVFGYHSOYUJAP-UHFFFAOYSA-N 497.418 4.473 0 40 JIAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)C1=O 21170646 ZOTRIYSYBCXSHO-RUZDIDTESA-N 478.549 4.203 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)CCCn2c(=O)oc3ccccc32)o1 21339470 MARAAYCOSJRSTQ-UHFFFAOYSA-N 460.446 4.132 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCC 21763176 GZJIFCHGPWRNDC-UHFFFAOYSA-N 495.498 4.296 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 22233577 PTMXFHVEHSFDRK-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 22273998 HCLTVLXCPWXGFC-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 22537375 ZZTXGFBDTCFIJM-UHFFFAOYSA-N 455.392 4.343 0 40 JIAB Cc1nc2sc([C@H](c3ccccc3Cl)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22627060 VFWZQPXVONURES-FQEVSTJZSA-N 453.999 4.365 0 40 JIAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c1 22807821 YDPSRNZWXSVBFA-UHFFFAOYSA-N 484.644 4.401 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)OCc1ccccc1 23108920 IFQUFAICLLGLKQ-UHFFFAOYSA-N 466.588 4.315 0 40 JIAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccc(NC(=O)c2ccco2)cc1 23487344 KOPILVDTEZQLME-UHFFFAOYSA-N 481.306 4.033 0 40 JIAB CCN(CC)CCCn1c(SCC(=O)N(C)Cc2ccccc2F)nc2ccccc2c1=O 24144387 WHJJPXIKDLUJOP-UHFFFAOYSA-N 470.614 4.018 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 26178384 KYSARCOJZUZDFE-GOSISDBHSA-N 478.647 4.183 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 30853809 YRLBQBXOFABEKJ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc(-c2noc(COC(=O)[C@@H]3CCCC[C@H]3C(=O)N3CCc4ccccc43)n2)cc1OC 32559049 QCCSUIXZNDVWOH-WOJBJXKFSA-N 491.544 4.193 0 40 JIAB CCc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)cc1 33249354 HCCBGGMIQSHTKQ-UHFFFAOYSA-N 461.008 4.472 0 40 JIAB O=C(NCc1cccs1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302384 HORQSIMDDARBQN-UHFFFAOYSA-N 482.606 4.240 0 40 JIAB COc1cc2c(cc1-c1nnc(SCC(=O)c3c(C)[nH]c4ccccc34)n1C)OCCCO2 35453971 GEWSSHIOTXYUEF-UHFFFAOYSA-N 464.547 4.417 0 40 JIAB COc1ccccc1-n1ncc2c(C(C)C)nnc(SCC(=O)NCc3ccc4c(c3)OCO4)c21 35596845 NZBXESDZWLENRP-UHFFFAOYSA-N 491.573 4.085 0 40 JIAB Cn1ncc(C(=O)NCc2cc3c(s2)CCCC3)c1C(=O)NCc1cc2c(s1)CCCC2 36617932 IRQQSNNLPASUBM-UHFFFAOYSA-N 468.648 4.161 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 38772659 GNNBIMPOENSCQE-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB Cc1ccc(OCCn2cc(/C=C3\NC(=S)N(C)C3=O)c3cc(Br)ccc32)cc1 39556613 GOGOLZCZYQZGOG-ODLFYWEKSA-N 470.392 4.479 0 40 JIAB COc1cc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc(Cl)c1OC 49735057 OPPIPVBYTCSLEF-RQZCQDPDSA-N 481.357 4.477 0 40 JIAB CC(C)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426550 AOBQEVZTQQGISY-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)c1 57492237 PINBOIPTCQCVAN-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(Cl)c2)cc1 59444223 YOXXTZXMYJXLAI-UHFFFAOYSA-N 458.967 4.221 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986149 KYKZWAQDRWDINR-HSZRJFAPSA-N 470.978 4.230 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(F)c(Cl)c3)c2c1=O 65113552 IMPIYPNTOLYNLJ-UHFFFAOYSA-N 468.916 4.333 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2nc(-c3cccs3)n(-c3ccccc3)n2)c1 71823650 SJGLWYJTTQTMQS-UHFFFAOYSA-N 481.603 4.325 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2cn[nH]c2-c2cccc(Br)c2)CC1 72328692 ZJUXILCDIJIADX-UHFFFAOYSA-N 455.356 4.200 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@H]3C(c4ccc(Br)cc4)=NN(c4ccccc4)[C@H]3C2=O)cc1 101343618 OXROJVIRBXWLAP-JTHBVZDNSA-N 488.341 4.434 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 104251215 BOGKYFHLNHVGDF-ZIAGYGMSSA-N 496.917 4.382 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1 197558656 RWCOLTFEWFLPOH-INIZCTEOSA-N 489.366 4.080 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 222517723 LYTNTNZEAKTYSK-AREMUKBSSA-N 495.554 4.325 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223039304 WCXJNRJRKMOFLX-FQEVSTJZSA-N 465.015 4.261 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 223780076 CQGIPCYAHAILKG-SANMLTNESA-N 494.613 4.103 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1 223932715 QSUQXNAHXDQZTK-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccccc2Cl)cc1OC 224081293 TYBKMKORCGIIEK-PGMHBOJBSA-N 468.937 4.470 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)sc2c1CCCC2 224107386 FYIQFXCMKUHOCU-UHFFFAOYSA-N 468.622 4.285 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc2ccccc2c1 224686575 FOSZHMXYDKZJHZ-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB CCCCOCc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1OCC 224730768 DWXIFFWVXUQLSW-UHFFFAOYSA-N 454.567 4.089 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2cccc3ccccc23)s1 224761353 VVWXKVAISPMCPT-UHFFFAOYSA-N 466.588 4.163 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225011461 OTLLEJICMOQEST-LJQANCHMSA-N 486.421 4.013 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)cc3)S(=O)(=O)c3ccccc3)ccc21 225024187 JFQSJPANRMMCON-UHFFFAOYSA-N 487.990 4.087 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 225333960 AMXYQZDGKRXAQM-UHFFFAOYSA-N 477.011 4.427 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(Br)cc2C)C1 226089346 SYJMCNPDLHPXDI-QGZVFWFLSA-N 495.439 4.422 0 40 JIAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCOCC1 257263837 LRSAXPIKKQJAOY-VWLOTQADSA-N 474.960 4.029 0 40 JIAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)cc1 257279289 OFXYREBLCCCWSY-GOSISDBHSA-N 468.517 4.149 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccccc32)cc1 260790382 AJRNGCLMEFUXHE-JOCHJYFZSA-N 490.503 4.287 0 40 JIAB CCOc1ccc(S(=O)(=O)NCCCOC(C)C)cc1NC(=O)c1ccc(Cl)cc1 408559520 MHCKQRRZNBNJOW-UHFFFAOYSA-N 454.976 4.084 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 408653371 PQFWKYPRNPSYQQ-LATRNWQMSA-N 469.324 4.041 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408701861 HJCZTVIHJPBQAC-UHFFFAOYSA-N 475.998 4.003 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)c1OC 408869287 QNIPXXFUBAGQRY-SXGWCWSVSA-N 495.326 4.280 0 40 JIAB O=C1NC(=O)/C(=C\c2cc(Cl)c(OCc3ccc(I)cc3)c(Cl)c2)N1 408919031 RUYQUYNUWGVCKI-VGOFMYFVSA-N 489.096 4.357 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 409023052 GDSRAXURUWQMKE-UHFFFAOYSA-N 454.617 4.240 0 40 JIAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 409051546 DBDXDWKUNDTQDC-UHFFFAOYSA-N 490.940 4.080 0 40 JIAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409061155 WIEKXXFGKZCFSY-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409339110 DZXLEWYCYAZLNG-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB NC(=O)c1cc(-c2oc3c(c2-c2c(O)c4ccccc4oc2=O)c(=O)oc2ccccc23)ccc1O 604403935 FDVSRWFSSAAFHP-UHFFFAOYSA-N 481.416 4.490 0 40 JIAB biogenic Cc1cc(C)nc(SCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2Cc2ccco2)n1 906976 SDLIUOFGHKKADW-BEFAXECRSA-N 486.667 4.406 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 1222509 PAERVJLXAPAEGX-HSZRJFAPSA-N 468.619 4.440 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C 1338844 YKFZINJTUJCCHL-UHFFFAOYSA-N 476.537 4.308 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@@H](c3ccc(Cl)cc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 2104862 NHYPCBFCPWDXCT-RDGATRHJSA-N 465.981 4.321 0 40 JIAB biogenic CSC[C@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O)C(=O)O 2114657 QPOQJLOJERTXOQ-SFHVURJKSA-N 459.564 4.319 0 40 JIAB biogenic CCCC(=O)O[C@@H]1C[C@]2(C)C(C(=O)COC(C)=O)=CC[C@@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F 2130694 ZSPGCTALETZWPV-SQTQKOIDSA-N 472.553 4.377 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc(=O)c2c1 2342931 RKSXSYRSZOLUSO-UHFFFAOYSA-N 476.554 4.483 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OC 2431563 BZOBMOICMKABDU-SFHVURJKSA-N 469.906 4.455 0 40 JIAB O=C(Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21)Nc1ccc2c(c1)OCCO2 2688307 OKWAHJTYNUUHNX-UHFFFAOYSA-N 492.890 4.435 0 40 JIAB Cc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)s1 2725969 OUUDMMTYNOXJPK-UHFFFAOYSA-N 491.038 4.396 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCc3cccc(S(=O)(=O)N4CCOCC4)c3)c2n1 6095178 RGOUXLSHZZPWIB-UHFFFAOYSA-N 467.374 4.450 0 40 JIAB CC[C@@H](NC(=O)CSc1nncn1-c1ccccc1OC)c1ccc(Br)cc1 8726500 BUGJQQOIBQXWQS-MRXNPFEDSA-N 461.385 4.398 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H]1c1nc2ccccc2s1 8770986 SYBHGIDVYKJNEW-NVXWUHKLSA-N 461.634 4.122 0 40 JIAB CSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c2n1 8946861 SPGKMRQIMLAOTA-UHFFFAOYSA-N 498.012 4.195 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1 9076656 ZWVOOVZJKJWXRR-XMMPIXPASA-N 499.567 4.233 0 40 JIAB COc1ccc(CNC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 9144743 WDZGAOYGGXNXST-AREMUKBSSA-N 471.557 4.478 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4csc(C)n4)o3)n2)cc1 9173686 WUKTUIGODJQOLA-UHFFFAOYSA-N 459.578 4.288 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)o2)cc(OC)c1OC 9282995 MSFRIUVMSONENA-UHFFFAOYSA-N 471.322 4.195 0 40 JIAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3ccc(OC)cc3OC)c3ccccn23)cc1 9316730 AZDJHJALACEOHM-UHFFFAOYSA-N 459.502 4.421 0 40 JIAB CCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9435371 XPIAMYZPSIKQFZ-UHFFFAOYSA-N 492.016 4.179 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)c(Cl)c4)n3N)[nH]n2)cc1 9487826 YASJFSDPQVVTMU-UHFFFAOYSA-N 490.376 4.095 0 40 JIAB CC(=O)CCc1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 9492016 GIZOOLSWZWFIOA-UHFFFAOYSA-N 466.559 4.051 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 9515751 RZZNQXDSBGHTQE-UHFFFAOYSA-N 490.010 4.127 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)C(=O)Nc1ccc2ccccc2c1 9727248 KQTFKRNKXSLRMV-KRWDZBQOSA-N 451.596 4.473 0 40 JIAB O=C(C[C@H]1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1 9805314 XEYRDMSNBWBNCK-QHCPKHFHSA-N 461.562 4.395 0 40 JIAB CN(Cc1ccccc1)C(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1 9846025 ISRZQZPGDFVCMH-UHFFFAOYSA-N 487.419 4.299 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)C1=O 9952234 XJKHRFAGZQRJAF-VWLOTQADSA-N 491.548 4.096 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c2=O)cc1 10272555 DQOJNWIWIWVEGM-UHFFFAOYSA-N 492.022 4.284 0 40 JIAB CCn1c(SCc2cccc(C(F)(F)F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11021493 KHCWEDXEHLHMGX-UHFFFAOYSA-N 485.553 4.388 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCc4ccccc4C3)c(O)n2n1 12341930 MLDIMGVQSPYLJR-OAQYLSRUSA-N 450.564 4.224 0 40 JIAB O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)NCCc1c[nH]c2ccc(Cl)cc12 12389607 HLRKDCLTOJWKBS-UHFFFAOYSA-N 484.387 4.383 0 40 JIAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1 12420401 BRBPHVKVKWHKJA-XMMPIXPASA-N 467.447 4.173 0 40 JIAB C[C@H](OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)cc1Br 12450476 KQVHKICDEXSDLH-NSHDSACASA-N 499.155 4.443 0 40 JIAB COc1ccc(O)c(C(=O)c2cc(S[C@H](C)C(=O)O)c3nc4sc(C)c(C)c4c(=O)n3c2)c1 12695489 WIDLWNXUZCZSPD-GFCCVEGCSA-N 484.555 4.036 0 40 JIAB Cc1cc(/C=C/C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)c(C)n1-c1ccnn1C(C)C 12776887 NENRWHRQOZQJLM-VSFTXHECSA-N 461.610 4.074 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)Cc2ccccc2Cl)cc1 12802237 ZSSAMZNLALPWSA-UHFFFAOYSA-N 482.989 4.323 0 40 JIAB COc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc1 12833952 BNJKEYFDAFRXTK-UHFFFAOYSA-N 451.523 4.335 0 40 JIAB O=C(/C=C/c1ccccc1)N[C@H](CCC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 12899344 CQPPQZMZDDCOON-QQDPUAARSA-N 456.542 4.025 0 40 JIAB Cc1ccc(CN(C)C(=O)COC(=O)c2cc(Br)c(Br)s2)cc1 13133665 LVVCDSJSKGICPG-UHFFFAOYSA-N 461.175 4.397 0 40 JIAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cs1 13164552 FVFNQXRUOLCSPN-UHFFFAOYSA-N 471.604 4.457 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1CCc1ccccc1 13494258 KKPANOHOQMFGDV-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506570 BEASDLZQHXQGOH-DEOSSOPVSA-N 481.499 4.121 0 40 JIAB CCN(c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609919 LDVHXQQRYWYRMS-LJQANCHMSA-N 458.605 4.334 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(N3N=C(C)C[C@]3(O)C(F)(F)Cl)n2)cc1OC 13643065 MVJTZRLDTJVFMO-INIZCTEOSA-N 466.794 4.286 0 40 JIAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)coc2c1C 14627354 MZAMZLLMWIEMSU-CALCHBBNSA-N 456.564 4.029 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 15276262 CASZFFVHSFVPFL-MQKGUBBWSA-N 497.982 4.393 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)COc3ccc4ccccc4c3)co2)s1 16047798 ZOYGDIKYCYAXDN-UHFFFAOYSA-N 497.554 4.270 0 40 JIAB Cc1cccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 16903251 MLVBQNHKCAOAMJ-KNQAVFIVSA-N 459.521 4.444 0 40 JIAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868328 BIVNZKLSBYACAL-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(F)c2)C1 20017555 DUSHUSHDPNQMLU-CYBMUJFWSA-N 458.914 4.056 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCc1ccc(F)cc1 20022406 JCCKOPCTYNIXMZ-UHFFFAOYSA-N 462.930 4.284 0 40 JIAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)ccc2s1 20024576 OMPFJZOWBNHAAI-UHFFFAOYSA-N 486.615 4.434 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 20043501 PVGIYRCDCRBEDX-GOSISDBHSA-N 460.596 4.399 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(CC(=O)O)cc1 20144489 XNYMFKOTTAACCV-UHFFFAOYSA-N 457.118 4.165 0 40 JIAB S=C(Nc1ccc(Br)cc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20493959 KIOFIHYHPCCUJI-UHFFFAOYSA-N 468.804 4.346 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(Oc2ccccc2)c1 20674770 IRJWTERUMDEEJO-LOSJGSFVSA-N 469.541 4.243 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)c2ccccc2)cc1 22508585 ZGDGBBXEUSAXPV-IBGZPJMESA-N 468.575 4.167 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 22527285 YYNQARXXPFKSTF-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 22567093 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CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1 223775517 XNYWMPMMNIKAKZ-AREMUKBSSA-N 460.574 4.159 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1 224011358 NQNJYIVLKYADAK-INIZCTEOSA-N 479.440 4.244 0 40 JIAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)c1 224952133 YUJLHTZPFFIQHB-IBGZPJMESA-N 466.578 4.223 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(Cl)ccc2O3)cc1Cl 225822002 UJHZGKIQJLZLOG-UHFFFAOYSA-N 456.347 4.191 0 40 JIAB CN(c1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl)S(C)(=O)=O 225974257 REXGBXGCSVBPMZ-UHFFFAOYSA-N 498.048 4.283 0 40 JIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)c2)cs1 226086438 JTFFXNFWENNSLK-UHFFFAOYSA-N 471.604 4.357 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)cn1 257225040 FEODZKZYAODSLH-HXUWFJFHSA-N 454.530 4.457 0 40 JIAB Cc1cc(CN2CC[C@@H]3O[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C[C@H]3C2)cc(C(=O)O)c1O 257274018 NJFBJDHXLDWAHG-RAQQXGOJSA-N 453.535 4.244 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408622079 MJJUGIVGTXYRDR-UHFFFAOYSA-N 477.464 4.166 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c(C)c2)CC1=O 408647723 XHYXZRKLLSPVTE-TYFWRSTJSA-N 488.584 4.442 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 408660466 LPSYUMDXWDKGLS-GOSISDBHSA-N 463.317 4.330 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)CC1=O 408670570 SPVNBWOMVCPXDY-SAVREHANSA-N 474.557 4.188 0 40 JIAB CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408719069 AUQYYOCAKFRLJR-JOCHJYFZSA-N 452.532 4.097 0 40 JIAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(CCCc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 408733989 UEFPRNSTYLMCRH-LOSJGSFVSA-N 489.575 4.338 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409024412 KXZYGFVGEMKFJU-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC[C@@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409138745 HKAHVFXLBSZDDC-HGLKBHAMSA-N 491.347 4.160 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1C 409172764 IHUPOHMCFKRUEX-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB C[C@@]1(O)CCN(C(=O)c2ccccc2F)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 604383353 ZPFUFBZEECLCLO-AWRGLXIESA-N 456.514 4.163 0 40 JIAB biogenic,in-vitro O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCC[C@H](c2nc3ccccc3o2)C1 642714887 SWLCSPLAQYCBIL-IBGZPJMESA-N 468.517 4.097 0 40 JIAB CC(=O)N1CCC2(CCCCN(Cc3ccco3)CCOc3ccccc3C(=O)N(C)C2)CC1 2037978320 PUAKCHILKQICDB-UHFFFAOYSA-N 467.610 4.045 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)Cc2ccccc2)cc1OC 792896 SYECWZZALHBLFG-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=O)c4cccc(I)c4)cc3n2)cc1 885960 NYHROHHOMSAHCG-UHFFFAOYSA-N 470.270 4.286 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)[C@H]2COc3ccccc3O2)cc1 1351758 ZCFYPPVWVNLHNO-CLJLJLNGSA-N 486.524 4.407 0 40 JIAB COc1ccc(/C(=C(/CC(=O)O)C(=O)OC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC 1704065 XLGLQOPNRWNSBZ-HAVVHWLPSA-N 488.533 4.348 0 40 JIAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(Br)cc4)c(=O)n3n2)cc1 1806301 XVLWQDDVBGFTMK-AQTBWJFISA-N 456.365 4.307 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3)nc3c(c2=O)SCC3)cc1 2719884 OIZKYJYKSFPDGI-UHFFFAOYSA-N 453.589 4.319 0 40 JIAB CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)s1 4034888 DRZSYIIPWRDTPA-UHFFFAOYSA-N 489.627 4.030 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 6190686 WYXDQWJUIGAMBJ-YADHBBJMSA-N 454.567 4.007 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccccc5s4)nn23)cc1OC 8684491 LXMBKDNIUZVTBP-UHFFFAOYSA-N 478.559 4.149 0 40 JIAB CCN(Cc1cccc(F)c1)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 8708081 RFZNEZIRXHIFGF-UHFFFAOYSA-N 458.493 4.279 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCS[C@H]2c2cc(Br)ccc2OC)cc1 8763763 DWMVEDCFKZFTHX-SFHVURJKSA-N 458.399 4.293 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)c(C(=O)OCC)c1C 8869643 UWHVPBMOSBMPQP-UHFFFAOYSA-N 463.895 4.422 0 40 JIAB Cc1ccc(N(CCC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1 9129239 GEVLOWOUNQQXMA-UHFFFAOYSA-N 481.593 4.068 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9337784 MPOJRIHTUPLEHQ-QFIPXVFZSA-N 450.970 4.096 0 40 JIAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NC3CCCC3)c3ccccc32)cc1 9394470 TVXBGCYKESKFJF-UHFFFAOYSA-N 451.592 4.231 0 40 JIAB CCCn1c(CNc2ccccc2N2CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9608991 CQWHHMWXGIDIBO-UHFFFAOYSA-N 497.665 4.070 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4cccc(Cl)c4)c3C)ns2)c1 9638455 POWQAVZLESEKPB-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NCC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)c1 9640748 ZMRQEDXBNUFFAK-NRFANRHFSA-N 492.557 4.066 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1 9665200 IYAZHUDQIVMXPJ-UHFFFAOYSA-N 492.475 4.326 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1 9742153 RPTDLTNFLFUXLA-GOSISDBHSA-N 486.663 4.493 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 9790833 XAYMEYJQBKGWTA-UHFFFAOYSA-N 461.591 4.475 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1OC 9892382 FANLPPLENHITAJ-QFIPXVFZSA-N 473.529 4.113 0 40 JIAB O=C(c1cn(-c2ccccc2)nc1-c1cccs1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 9910184 PQAQYATYEUDCIV-UHFFFAOYSA-N 492.626 4.184 0 40 JIAB COc1cccc(N2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)N(Cc3ccc(F)cc3)C2=O)c1 9934296 HXADLISEIGRASI-QFIPXVFZSA-N 465.456 4.340 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)o1 10015785 DMDUOFJRPZWTSQ-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 10275881 PWVRAGVOKHAFJG-MRXNPFEDSA-N 475.998 4.282 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11906918 DCSSCIWYUKJUBP-JOCHJYFZSA-N 494.617 4.161 0 40 JIAB COc1ccc(CC(=O)Nc2cc(-c3ccco3)nn2-c2nc(O)cc(-c3ccccc3)n2)cc1OC 12009289 KAHPHUDTDDGHNE-UHFFFAOYSA-N 497.511 4.493 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)cc1F 12520979 XBHAMRJXWBLMSP-QHCPKHFHSA-N 485.581 4.485 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 12569641 CYYXOHRNXURYHK-DEOSSOPVSA-N 467.566 4.149 0 40 JIAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)cc1 12712355 HLXQLHDPKWJNSQ-SANMLTNESA-N 461.610 4.415 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)CC2)cc1 12741036 YZVWDRCEDWKOSV-GOSISDBHSA-N 474.479 4.188 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccccc1Br 12753299 HWUHZKAWQWBDPG-IBGZPJMESA-N 475.364 4.103 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nc2c1 12765181 GJBLSQQVAXKFPE-FDDCHVKYSA-N 491.613 4.446 0 40 JIAB CCNC(=O)COc1ccc(/C=C2\CCn3c2nc2c(Cl)cc(Cl)cc2c3=O)cc1OC 12791089 QETKSBPGWTZOAD-RIYZIHGNSA-N 474.344 4.171 0 40 JIAB O=C(N[C@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12794112 DVVUDIPQKJVCRD-JOCHJYFZSA-N 458.580 4.194 0 40 JIAB Cc1ccc([C@@H](NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)cc1 12920799 PEZOMQQOILXIKJ-XMMPIXPASA-N 469.632 4.159 0 40 JIAB Cc1nc(COc2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)cc(C)c3C)cc2)cs1 12923232 AMNKVDUNENXCHN-UHFFFAOYSA-N 459.593 4.150 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1 12931176 BMXBNMVNDAOLSB-ZDUSSCGKSA-N 451.470 4.442 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)n2C[C@@H]2CCCO2)cc1 13016369 BXJLHJWNKJISOZ-JTHBVZDNSA-N 478.618 4.419 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)s1 13068311 ONBWAXAMFQRURG-KRWDZBQOSA-N 453.903 4.035 0 40 JIAB Cc1cc(C)c(C(=O)Cn2c(=O)c3c(ncn3Cc3ccccc3)n(Cc3ccccc3)c2=O)c(C)c1 13134509 PDUOWTKYTDKQJR-UHFFFAOYSA-N 492.579 4.264 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nc3ccccc3c2=O)c1 13141644 JUGKDAOZYPMHDF-XGHQBKJUSA-N 451.592 4.427 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506407 HEAAATNQPLNMJW-QHCPKHFHSA-N 483.565 4.433 0 40 JIAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1C 13676953 ZJXAINGYTAVZFJ-UHFFFAOYSA-N 499.416 4.269 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)o2)cs1 14094234 IEPVVBGQVKCSTM-UHFFFAOYSA-N 465.984 4.079 0 40 JIAB CC(C)[C@@H](NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCCO2 14142373 LBXDGPLMONGXAU-HSZRJFAPSA-N 455.946 4.007 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(OC(C)C)cc3)co2)s1 16047763 XINHDKPMRLMLDE-UHFFFAOYSA-N 475.548 4.139 0 40 JIAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16610448 VAVQYIFAWXZKRF-LLVKDONJSA-N 498.342 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4F)ccc32)cc1 17050779 JWCVZPOSDLPVJV-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)C1 17244815 KFMQEMWTWUHSCA-BETUJISGSA-N 465.547 4.493 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)CCc3nc4ccccc4c(=O)n3C3CC3)c2cc1Cl 18995189 UZWQTNMCSKPWJC-UHFFFAOYSA-N 464.905 4.476 0 40 JIAB COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc2s1 20016586 VUOUSTNSXLRBMR-CQSZACIVSA-N 493.006 4.381 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1 20019791 PKCOIBOADVLSRA-LJQANCHMSA-N 484.643 4.485 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20107087 WYCJAYDFULWPDP-SFHVURJKSA-N 454.514 4.319 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 20459720 PABHVXUMMOULSH-UZLBHIALSA-N 453.004 4.407 0 40 JIAB CN1C[C@@H](NC(=O)Nc2cccc(F)c2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464117 IRZSZCSEKRGJQB-RDJZCZTQSA-N 465.407 4.341 0 40 JIAB biogenic,in-vitro O=C(CSc1nc2nccnc2c(=O)n1Cc1cccs1)Nc1ccccc1C(F)(F)F 20486913 GWJUWGPKMSBMFG-UHFFFAOYSA-N 477.493 4.046 0 40 JIAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2F)c1 20728407 HBQAMTVVDXHUAS-LJQANCHMSA-N 473.302 4.278 0 40 JIAB CCCn1nc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2Oc2ccc(C)cc2)ccc1=O 21272897 LKWCBJWORUZIEQ-UHFFFAOYSA-N 498.605 4.037 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2 21477733 LXESHOLBAFYRBQ-GORDUTHDSA-N 466.715 4.377 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 22428478 HFIHPWGBVJSWDS-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB Cc1nc(NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)ccc1I 22576526 QOSMIZFUDVPELU-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 22964507 OOLOMTUTTSRAQE-UHFFFAOYSA-N 464.609 4.313 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2)OCc1ccccc1 24582961 AOWXFMXITNOXNQ-QHCPKHFHSA-N 471.513 4.415 0 40 JIAB C[C@@]1(CSc2ccccc2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)NC(=O)NC1=O 24971852 KCJKPDBEZMVXPW-SFHVURJKSA-N 457.861 4.301 0 40 JIAB Cc1ccc(C(=O)N2CCN(CCOc3ccccc3Cl)CC2)cc1NC(=O)c1ccco1 26081069 XBWWPELPHUWLQJ-UHFFFAOYSA-N 467.953 4.331 0 40 JIAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCc1cccc([N+](=O)[O-])c1 33654947 TVINVOGDCNTXKE-YBFXNURJSA-N 477.429 4.278 0 40 JIAB O=C(NN/C=C1\C(=O)N(c2ccccc2C(F)(F)F)C(=O)c2ccccc21)c1ccc(F)cc1 38188682 JKUCYFFOCAHUPZ-AQTBWJFISA-N 469.394 4.307 0 40 JIAB CN(CCN(C)C(=O)c1csc(Br)c1)C(=O)c1csc(Br)c1 40152039 AXEYAWZNDRKEMA-UHFFFAOYSA-N 466.220 4.179 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc3nc(-c4ccccc4Cl)[nH]c3c2)c1 40156328 HLSBXZZGDIQSOR-UHFFFAOYSA-N 499.932 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1 44904151 VWBKMLZBKZCLGD-INIZCTEOSA-N 494.635 4.006 0 40 JIAB COc1ccc(CCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1OC 44945867 MUIKZPDTZLOYOR-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1 49421557 UBOKOFNWTNYYPC-UHFFFAOYSA-N 489.391 4.008 0 40 JIAB COc1ccccc1N1CCN(CCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 53255598 UHDVIHZGYVYYEM-UHFFFAOYSA-N 481.596 4.078 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 57417013 ORFDIFNQPOESBF-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1N1CCCC1=O 58175559 PPZSDNUEQSFYQU-UHFFFAOYSA-N 454.574 4.388 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccnc3)c2=O)=N1 58872242 JEPMRFDADWOBCI-FCKOQQNDSA-N 475.614 4.097 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3cccs3)c(=O)c21 64817555 MMOWIHWTFXUUEF-UHFFFAOYSA-N 475.546 4.040 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101029962 MCLUSCOJDLOQOY-FSSWDIPSSA-N 450.878 4.105 0 40 JIAB C[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 101064904 WMLHRXIGEUEXOP-PNHOKKKMSA-N 484.346 4.414 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@@]3(C)Oc3ccccc34)c2)CC1 101174226 FSKXDTJSYHFOCT-MUAVYFROSA-N 498.583 4.427 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102652375 DWAPOSLMLQJZDQ-RGBOINFLSA-N 481.390 4.338 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102763264 FNFXCVJZAPCFJI-JQYIIUTOSA-N 488.540 4.380 0 40 JIAB O=C(O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@@]14Cl)[C@]2(Cl)[C@]53Cl 104078537 KIPHSYRNRBDUBB-CGPVRTRUSA-N 472.193 4.143 0 40 JIAB O=C(O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@@]14Cl)[C@]2(Cl)[C@@]53Cl 104078541 KIPHSYRNRBDUBB-RWGXGSSLSA-N 472.193 4.143 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222527525 SJCYZIWXQUCSKM-KRWDZBQOSA-N 463.965 4.397 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1 222588251 UVOQOFLMDQPSLX-FUHWJXTLSA-N 450.988 4.017 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222994368 SCJGYHFLTUYDOC-HXUWFJFHSA-N 474.557 4.090 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223115880 WCGGGSJUFODDFL-QRQCRPRQSA-N 450.551 4.266 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223566205 JAQBOJUXPHMPCT-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223704069 RZIHSYWBODXWAX-CQSZACIVSA-N 463.050 4.184 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 223771007 QTQKPMYHUZJTJM-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 223823175 VIOUUSFADXCORJ-UHFFFAOYSA-N 479.042 4.059 0 40 JIAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1 224694260 QLIZKZUNKQEWEA-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 224702891 GUXDCBJUMASJFP-INIZCTEOSA-N 475.383 4.052 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1 224749230 TZLMBPJPIQHZOU-UHFFFAOYSA-N 466.603 4.162 0 40 JIAB CSc1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224881212 DVNBGGZUOQWRAT-UHFFFAOYSA-N 472.607 4.486 0 40 JIAB Cc1ccc([C@H](NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c2ccccc2)cc1 225273982 UIADBZGZWJDDRP-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccc(F)cc1 225584421 FXBAFODZLWFIPU-RPBOFIJWSA-N 486.576 4.408 0 40 JIAB CCOC(=O)c1cc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1Cl 225773378 LKBGSWMBOHZXPY-UHFFFAOYSA-N 462.015 4.476 0 40 JIAB COc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c(OC)c1 225984488 NNTNYDWDEYLBND-UHFFFAOYSA-N 454.548 4.019 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 226403774 WPGQABCIAJNACH-ZWBKVBTKSA-N 474.557 4.188 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccc3cc[nH]c3n1)C2 257311394 UJGNGFWNDBMHTO-SFTDATJTSA-N 457.534 4.459 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC2(CC1)C[C@H](Cc1ccc(F)cc1)N(C)C2=O 257326208 WWGVZMLTUNACJC-DEOSSOPVSA-N 474.580 4.075 0 40 JIAB COc1ccccc1C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCCCC2)C1 257327291 XAVFHSCPICVUAO-MHZLTWQESA-N 450.579 4.399 0 40 JIAB COc1ccccc1N(CCCC(=O)N[C@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 260763780 GDGLBSQWVAZPEB-AREMUKBSSA-N 466.603 4.456 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2C)cc2cc(Br)ccc21 408583073 YPUOQSIPXFTMDP-AWEZNQCLSA-N 485.382 4.258 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1C 408584595 RUFAZNVZKYNBLC-QHCPKHFHSA-N 478.614 4.310 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3C)C(=O)[C@H]2C1 408642391 OLUMUAMDFFERGT-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408644243 SEZSUJIQHRCNJE-HBGVWJBISA-N 480.948 4.287 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1Cl 408646741 WFHRCYWBSMTYTB-FHQRFLIISA-N 492.959 4.142 0 40 JIAB COC(=O)c1cc(NC(=O)C(=O)c2c(-c3ccc(F)cc3)cc3ccccn23)cc(C(=O)OC)c1 408675033 GAPOCEDMNZZZJW-UHFFFAOYSA-N 474.444 4.140 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408682490 JHPHNYFXKTZCLE-SFHVURJKSA-N 495.377 4.243 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C2CCCCC2)cc1OC 409009711 BNIUKENDSQMMOI-UHFFFAOYSA-N 484.977 4.458 0 40 JIAB COC(=O)C(=Cc1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1)C(=O)OC 409070166 XVMVQTQDHIAUNK-UHFFFAOYSA-N 479.721 4.144 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c(C)c1 409138674 GIIRHDPEOASVMX-HXUWFJFHSA-N 479.602 4.199 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)ccc1Cl 409310696 WDDPIMJFLNUMCK-UHFFFAOYSA-N 488.949 4.324 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(Cl)cc1 409388511 DDLKKWAAMVDCNN-UHFFFAOYSA-N 470.978 4.177 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)c1 643563194 XHUNNOVSDLKROW-UHFFFAOYSA-N 484.596 4.451 0 40 JIAB CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CCN(C)CC3)C4)n[nH]c2c1 1384260200 YEGFDJOAFMPJSE-UHFFFAOYSA-N 474.584 4.479 0 40 JIAB CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@@H](c1cccc2ccccc12)n1cccc1 1565519016 BONBLZFVAGTWIW-IZZNHLLZSA-N 497.595 4.338 0 40 JIAB biogenic Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NC(=O)c1cc(N2C[C@H](C)O[C@H](C)C2)ccn1 1631620953 VPAIQOMHZSRQST-AQNXPRMDSA-N 450.583 4.271 0 40 JIAB Clc1cccc(-c2cnc(Nc3cc(C[C@@H]4COCCN(C5COC5)C4)ccn3)s2)c1 2037853946 JWGXHYZKQNFLBU-KRWDZBQOSA-N 456.999 4.492 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339465 KITHAPFTVRCLOQ-HHHXNRCGSA-N 494.555 4.073 0 40 JIAB CCc1nc(N2CCN(C(=O)c3c(OC)cccc3OC)CC2)c2c3c(sc2n1)CCCC3 1377030 OTVLUJZMAKZOPZ-UHFFFAOYSA-N 466.607 4.112 0 40 JIAB O=c1c([C@@H]2NCCc3c2[nH]c2ccccc32)c(O)[nH]c(=S)n1-c1ccc(Br)cc1 2107401 MKZZRQXNVHYRSF-SFHVURJKSA-N 469.364 4.080 0 40 JIAB biogenic Cc1c(CC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 2159330 YBJCBVOIXDSBMO-QHCPKHFHSA-N 451.450 4.422 0 40 JIAB biogenic CCOc1ccc(N(CC)C(=O)C(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 3015513 ARSLPSUSHAEUOP-UHFFFAOYSA-N 461.562 4.288 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccc(Br)cc1 3112107 QQGMHSDCFDFYSK-NRFANRHFSA-N 466.331 4.216 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c(OC)c1 3241024 CXKVGWCVBGILMV-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 3351057 XMFGYLQZVZVZHE-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1C 3370633 FKWZHTAGJHEIPX-GOSISDBHSA-N 473.529 4.051 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 6078385 BVSAILCTPWDKAT-UHFFFAOYSA-N 480.634 4.164 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O 8400794 JQFHQJGSGSZZKF-CXUHLZMHSA-N 461.337 4.447 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cccc(I)c1 8811255 WICIYYASWASWCE-UHFFFAOYSA-N 455.252 4.211 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 8897430 PBXALCXVORRPIZ-UHFFFAOYSA-N 482.993 4.395 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)[C@@H](c3ccco3)C2)cc1 8899147 RYLFKBZNSKMFOY-HSZRJFAPSA-N 475.545 4.041 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Br)cc1 9055677 MPNLNANKGMULAI-UHFFFAOYSA-N 479.286 4.045 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1C 9056474 MYUZSERSGJSYRC-NDEPHWFRSA-N 453.542 4.226 0 40 JIAB CCN(CC)Cc1nc(N2CCC(NS(=O)(=O)c3cccs3)CC2)c2c(C)c(C)sc2n1 9256406 SJHOQPWBQNJLEZ-UHFFFAOYSA-N 493.724 4.159 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 9377588 LFHVQGDLNCTKMI-UHFFFAOYSA-N 467.573 4.102 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435383 KCULBYBUBBOMNZ-UHFFFAOYSA-N 492.016 4.179 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 9479046 DYZDUIPSYFMQMT-UHFFFAOYSA-N 478.530 4.112 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 9712331 RGSXVJJAXRJYFU-UHFFFAOYSA-N 456.546 4.228 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)ccc1Cl 9778493 LYPCHUXCAUJUPF-KRWDZBQOSA-N 471.044 4.253 0 40 JIAB O=C([C@@H]1CN(C(=O)Cc2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCCCC1 9864726 UZHKGNLLZHESBS-QFIPXVFZSA-N 465.550 4.298 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc(OCC)c1OCC 9886646 QLJNTLMXOUBXFY-UHFFFAOYSA-N 483.609 4.440 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccc(F)c2)cc1 9892302 HOKVLLVHDKCBJI-QHCPKHFHSA-N 489.503 4.287 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccc(N2CCCCC2)cc1 10037742 WVWZKDOHQQWARN-UHFFFAOYSA-N 471.554 4.239 0 40 JIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)cc2)c2ccco2)ccc1F 11025654 QMZLMKMSTWZLQD-IBGZPJMESA-N 466.328 4.435 0 40 JIAB COc1ccccc1NC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121234 ONUMPALLIYKZTB-UHFFFAOYSA-N 473.348 4.272 0 40 JIAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914390 QFGLFXYWQHGVKC-IBGZPJMESA-N 488.403 4.390 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)no2)cc1 11915604 XEGRREQGXTUKNX-UHFFFAOYSA-N 452.517 4.429 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1 12140787 JGHUUOKRUOOJFH-UHFFFAOYSA-N 488.679 4.234 0 40 JIAB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)[C@H]3COc4ccccc4O3)nc12 12345310 VOGCNIKVMFFKRM-GOSISDBHSA-N 461.971 4.083 0 40 JIAB COC(=O)c1n[nH]c2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)cc12 12520639 SCWMBFOLBZBZAC-UHFFFAOYSA-N 497.511 4.472 0 40 JIAB COc1ccc([C@H](NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)c2nccn2C)cc1 12556834 WATLUALVMQREOB-DEOSSOPVSA-N 460.582 4.210 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1OC 12762013 CHKJKAGETCGPIX-QPJJXVBHSA-N 486.952 4.367 0 40 JIAB CSCC[C@@H](C(=O)Nc1ncc(Cc2cc(F)cc(F)c2)s1)N1C(=O)c2ccccc2C1=O 12797132 COCRXSGPWXTDRB-IBGZPJMESA-N 487.553 4.369 0 40 JIAB COC(=O)c1sc(NC(=O)CN[C@@H](c2ccccc2)c2cccs2)c(C(=O)OC)c1C 12918261 GMJVSMLLJJCGRM-SFHVURJKSA-N 458.561 4.009 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)CC)c2cccn2C)cc1 13031976 OJMZNTWTMBONLH-SANMLTNESA-N 486.620 4.412 0 40 JIAB CN(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1ccc(-c2ccc(Br)cc2)o1 13108096 OHPDNUHEFIOOMD-UHFFFAOYSA-N 470.367 4.481 0 40 JIAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1c[nH]c2ccccc12)OCC3(C)C 13572969 NZVDASSZDZOIPC-DEOSSOPVSA-N 454.530 4.042 0 40 JIAB O=c1/c(=C\c2ccccc2Br)sc2n1[C@H](c1ccccc1)C(c1ccccc1)=NN=2 13739542 DCTYMILZKGGJSS-GFCAVMEOSA-N 474.383 4.128 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2Cl)c1 14155877 LLOKSVDJOLGDOD-UHFFFAOYSA-N 484.021 4.407 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 14230987 QVXMUUAVLCZJTC-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 14240887 WQQJCKSEDWZMGV-HHHXNRCGSA-N 469.472 4.387 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c1 16926322 ZYTCPLUZUUAUOI-DEOSSOPVSA-N 483.659 4.360 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC 17011893 KEUNMKQWFZDGOL-UHFFFAOYSA-N 489.923 4.233 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 17116050 UHMIHFZIYCPEHS-MRXNPFEDSA-N 470.422 4.031 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC[C@H](C)C2)s1 17287130 FIRFITIPLQEFDK-ZDUSSCGKSA-N 463.046 4.049 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 19236492 BTGRGSNTJYEFLD-UHFFFAOYSA-N 482.563 4.255 0 40 JIAB COc1ccc(CN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)C2CC2)cc1 19356530 GMAROHKJSCDOMI-UHFFFAOYSA-N 477.634 4.468 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCOCC2)o1)C1CCCC1 19825751 GMSULMBHLFBLFV-XMMPIXPASA-N 485.600 4.292 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1c(Cl)cccc1Cl 19935305 PSPLKYVHEUEJIH-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB Cc1ccc(CN(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20011748 SYAAEGCZDDJIHG-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB Cc1ccccc1CN(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 20012701 XRWADASDSKXMCM-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB CSc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 20017833 OHVNRCIWIRTSBB-HNNXBMFYSA-N 497.480 4.449 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1 20107854 ZJZSGKXEDJQLEN-NSHDSACASA-N 452.857 4.141 0 40 JIAB Cc1ccc([C@@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 22852415 KPXONBVEGNPQPT-FQEVSTJZSA-N 489.557 4.205 0 40 JIAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(c4ccccc4)CC3)c(O)n2n1 23157045 OYJNTPGISABQMX-IBGZPJMESA-N 484.423 4.479 0 40 JIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cc1 29370564 ZETCRHGEINVCQF-UHFFFAOYSA-N 450.612 4.005 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c(Cl)c1 30847961 MGGYSWFKNFJFFK-UHFFFAOYSA-N 494.997 4.198 0 40 JIAB CCN(CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cccc(OC)c1OC 32936364 ZZJXIEKSLHDQFK-HXUWFJFHSA-N 474.399 4.486 0 40 JIAB CC(=O)N[C@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1Cl 32937477 PVBCTKPJZNFDFX-JOCHJYFZSA-N 478.014 4.029 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NCCc1ccc2c(c1)OCCO2 32999647 QVHMTCBWURPBSA-UHFFFAOYSA-N 490.560 4.296 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@H](C)S/C2=C/c2nc3ccccc3s2)cc1OC 33670213 HEUSSMAEMFHNJA-PUFAJPFRSA-N 455.561 4.215 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1 35288646 QKEJRBRBOKSVNT-UHFFFAOYSA-N 478.603 4.484 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 38534783 CLLGEHYTXJBWGU-NLZIUFDSSA-N 472.541 4.091 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC 40313388 LFOKZWQYEPIHAH-RRPNLBNLSA-N 483.568 4.455 0 40 JIAB biogenic COc1cc(NC(=O)C2(N(C[C@@H]3CCCN4CCCC[C@H]34)C(C)=O)CCCCC2)cc(OC)c1 43883943 WREUVRAFUVFBKL-SQJMNOBHSA-N 471.642 4.458 0 40 JIAB Cc1c(C(=O)NCc2ccc(Br)cc2)nnn1-c1ccc(Br)cc1 51318002 HLQICEGDQUCCBR-UHFFFAOYSA-N 450.134 4.031 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)c(Cl)c1 57492607 ABMSVLKKVXTZHD-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(Cl)cc3)cc2)n1 59291600 QSHLNVYMHKEJOG-UHFFFAOYSA-N 462.984 4.360 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)cc1C 67690007 GBQQPPXWVQSKMJ-UHFFFAOYSA-N 493.610 4.260 0 40 JIAB COc1ccc(OC)c(-n2c(CN3CCN(c4cccc(C)c4)[C@@H](C)C3)nc3ccccc3c2=O)c1 68741480 NYKDCWFFCKZWMX-NRFANRHFSA-N 484.600 4.422 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(F)cc2)cc2c1OCO2 96335953 VGNBLRZIHWAFFM-YKSBVNFPSA-N 475.428 4.201 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1 100922881 PPUFKTPRGYIQNU-IFBUNOGVSA-N 490.606 4.128 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1 138673238 MSXPKJSDTNYIJP-UHFFFAOYSA-N 451.292 4.051 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)cc1 205816618 RUGZXMBQWKBKMK-XSFVSMFZSA-N 468.531 4.172 0 40 JIAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 222700042 FBAXXLOLFYQUOG-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N(C)Cc2ccccc2F)cc1)c1ccccc1 222854443 OJDDXYOCQZAHMQ-IBGZPJMESA-N 454.567 4.456 0 40 JIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 222866661 PECTZOMNZCLKPB-QGZVFWFLSA-N 462.637 4.473 0 40 JIAB C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCC2 223171492 GPGCWPUPXZTBJM-ZDUSSCGKSA-N 474.932 4.491 0 40 JIAB CCc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 223781453 YRKIZNZFVKBDGG-FQEVSTJZSA-N 482.602 4.391 0 40 JIAB COCc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 224201802 AQJCTGGQALZRLT-UHFFFAOYSA-N 471.406 4.320 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)c1ccccc1F 224513744 BPWCXWVWVPEIKH-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 224768960 OCJDWTLZZKJOBF-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212140 XACWJQZEBBEWOL-ZEQRLZLVSA-N 463.607 4.282 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1NC(C)=O 225311667 AFWUKDAZRLLWKL-JWQCQUIFSA-N 484.585 4.411 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1NC(C)=O 225315424 VSJMUMUCPCDSOH-IZZNHLLZSA-N 498.612 4.471 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225403643 CBDGGDDUNQHIKL-VQTJNVASSA-N 456.583 4.195 0 40 JIAB O=c1sc2cc(S(=O)(=O)NC34CC5CC(CC(C5)C3)C4)ccc2n1Cc1ccccc1 225747399 MSIXTMWDADPLOF-UHFFFAOYSA-N 454.617 4.358 0 40 JIAB S=C(NCc1ccccc1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225928717 BALKNGCTJNWMQX-UHFFFAOYSA-N 485.642 4.467 0 40 JIAB CN1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@H](Cc2cccc3cccnc23)C1 257235336 GXJFUZGSBJILBZ-HXUWFJFHSA-N 452.562 4.015 0 40 JIAB CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3cccc4c3CCCC4)CC2)C1 257305817 SRRLBNQLJOSACP-UHFFFAOYSA-N 489.726 4.304 0 40 JIAB Cc1c(C(=O)N2CCC[C@@]3(C[C@@H](Oc4ccc(Cl)cc4)CO3)C2)sc2ncnc(O)c12 257326595 WXUZIASJNVBBLF-OPAMFIHVSA-N 459.955 4.201 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]2C1 408650826 BTCKHXOZRQEAGN-LYZACZEUSA-N 480.948 4.224 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)c3)C(=O)[C@H]21 408656582 FSLUEJYXCHJPNQ-KIXAIZAISA-N 499.350 4.491 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1 408669083 MPSJRUCELYJACT-UHFFFAOYSA-N 460.530 4.047 0 40 JIAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)s1 408690832 WWGVQYJAUMSCFC-UHFFFAOYSA-N 468.535 4.156 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2 408704492 OKDMUJDOKSCNGD-UHFFFAOYSA-N 482.558 4.179 0 40 JIAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21 409123626 HSLMFNRSWUBOPL-UCQKPKSFSA-N 475.570 4.429 0 40 JIAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 409124093 KDBDZDJCIUXKJZ-WOJGMQOQSA-N 494.928 4.188 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 409129694 LSJURJKEFDARJL-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409171186 ZGHCVPQGEPWSHX-UHFFFAOYSA-N 459.575 4.041 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OCC)C2=O)cc1 409172788 FORDGLIUXXUUKL-CPNJWEJPSA-N 456.520 4.168 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409197884 RAFYAGVOGYHUBB-HYARGMPZSA-N 471.513 4.114 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409349008 TZNKPAOCJRYVCR-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409356619 GNPGYJMTNCJLOV-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409358737 LMBDBSJDVKJGII-HZPDHXFCSA-N 472.014 4.412 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 409385503 AAPKJNWQWJYYDL-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB C[C@@]1(O)CCN(Cc2ccncc2Cl)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514289390 JTOCRIOCHFBGIP-QNWVGRARSA-N 459.974 4.432 0 40 JIAB biogenic,in-vitro COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C1CN(C(c2ccccc2)c2ccccc2)C1 524730314 FBGZDVOPHNNXSJ-XTEPFMGCSA-N 475.677 4.447 0 40 JIAB biogenic C[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1 958488 VYIMZVJSMOBKDX-SECBINFHSA-N 456.877 4.289 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NC(c3ccccc3)c3ccccc3)nc(O)cc2=O)cc1 979582 ZFILKBNDARBDRD-UHFFFAOYSA-N 457.555 4.244 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 1367783 VHUJXNSVQYIPTP-DEOSSOPVSA-N 498.670 4.466 0 40 JIAB O=C(N[C@@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2137526 KVMJSDSCLAGSAK-PJFSTRORSA-N 475.203 4.047 0 40 JIAB CC(C)[C@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2191090 QEIYEIYHGOJUEV-GOSISDBHSA-N 452.265 4.179 0 40 JIAB CSc1nc(NCCOCCO)c2sc3nc(C(C)C)c4c(c3c2n1)CC(C)(C)OC4 2400680 QZQWPLUVLJSCIW-UHFFFAOYSA-N 462.641 4.357 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)c1 3445199 IMLCOAFODJNPKA-HSZRJFAPSA-N 475.549 4.397 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 6193191 BANRWRITIOTXJR-UHFFFAOYSA-N 480.678 4.454 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)C(=S)Nc1ccccc1)OCO3 6446642 ZSLAWHCRSOQNFL-UHFFFAOYSA-N 487.537 4.385 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8767050 SDXGQIFTCDOCFL-ULJHMMPZSA-N 484.531 4.342 0 40 JIAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(Br)c1 8774458 GJJNUPVHMTVXEL-UHFFFAOYSA-N 495.329 4.160 0 40 JIAB CCCn1c(SCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)nc2ccccc21 8826034 JKKPZPWDGXZQLR-UHFFFAOYSA-N 490.651 4.216 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1Cl 8834781 LEAAKZZEIHIQRS-YWFITGJYSA-N 473.381 4.105 0 40 JIAB O=C(Nc1ccc(I)cn1)c1cc(I)ccc1Cl 8899734 VWDCPIPHZWVVDS-UHFFFAOYSA-N 484.462 4.197 0 40 JIAB CCOc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccc(OC)c(OC)c3)c3ccccc32)cc1 8919128 SNCOKENOOIAQOE-HHHXNRCGSA-N 461.514 4.110 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N3CCN(C(=O)N4CCCC4)CC3)cc12 8941081 KGZYXRZMETYOJA-UHFFFAOYSA-N 472.014 4.082 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2cccs2)cc1 9125093 YTJNCDTTYLMGDQ-ZEQKJWHPSA-N 459.571 4.046 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(F)cc4Cl)cc3n2)cc1 9190407 WNZUQEFVSMLAJA-UHFFFAOYSA-N 455.902 4.348 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2C)[C@@H]1c1ccc(Cl)cc1 9196274 LHZUSGNFFGFWCJ-LJQANCHMSA-N 453.959 4.082 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)Nc2cccc(Cl)c2)cc1 9236045 JPVSUTWMMPHMLO-FKBYEOEOSA-N 484.984 4.411 0 40 JIAB CCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239324 YWSAZEOVBLRGLD-MSOLQXFVSA-N 463.485 4.266 0 40 JIAB CCCCn1c(SCC(=O)c2ccccc2Br)nc2cc(S(N)(=O)=O)ccc21 9372983 CMMBPFLGIBMCPT-UHFFFAOYSA-N 482.425 4.221 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)c2ccccc2N1 9466052 YIMQGXJIPCZTCQ-UHFFFAOYSA-N 473.533 4.210 0 40 JIAB Cn1c(-c2ccccc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCOCC2)c2ccccc21 9504927 AETDWQGKJUKNHF-NDEPHWFRSA-N 465.553 4.249 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 9509725 NPCDJNLZOQEBNH-QFIPXVFZSA-N 485.993 4.090 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cccc(-c2csc(C)n2)c1 9728410 CCYSSJQIYLILCF-UHFFFAOYSA-N 452.565 4.224 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2)cc1 9729307 QOOMVLFHIHIKOM-SANMLTNESA-N 491.613 4.030 0 40 JIAB CCCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2c(oc3ccccc32)c1=O 9749664 ZQJLPCGURPFCEN-UHFFFAOYSA-N 451.548 4.360 0 40 JIAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3oc4ccc(OCC)cc4c3C)nc(N)c12 9749970 SKZCEXYSAKXFLE-UHFFFAOYSA-N 453.451 4.100 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1cccs1 9831528 XUYGFPWGSYPQFI-UHFFFAOYSA-N 477.977 4.056 0 40 JIAB Cc1oc2cc(OCC(=O)N3CC(=O)Nc4ccccc43)ccc2c(=O)c1Oc1ccccc1 9876632 ABMVQTFPUDLKTI-UHFFFAOYSA-N 456.454 4.258 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9949853 OBBNIYMQZFZUJV-NFBKMPQASA-N 453.951 4.074 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C(C)C)c1 9950365 RNKQSVFUEXVMDM-XMMPIXPASA-N 479.602 4.213 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 9953278 VMCRQLWAMHKYAP-QGZVFWFLSA-N 473.558 4.087 0 40 JIAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1OCCOc1ccccc1 9955919 KCDXLSLHVNQRGT-UHFFFAOYSA-N 476.554 4.450 0 40 JIAB CCCCCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccccc3)ccc2c1=O 10433591 GFKJAGWEJNIULJ-UHFFFAOYSA-N 467.591 4.172 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccc(F)cc3)cc2c1 12708325 BSVHNPSPCOLVKQ-UHFFFAOYSA-N 454.546 4.442 0 40 JIAB CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12907195 CURZXMRZCAWRRO-UHFFFAOYSA-N 498.933 4.466 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC 12918317 KCEMYSVFROXCSP-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13032469 OUSVWJBZRREJJM-DEOSSOPVSA-N 459.550 4.099 0 40 JIAB CCOc1ccc(OCC(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 13109712 JHJRABVBYKYJLK-ZDUSSCGKSA-N 462.474 4.436 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 13135543 IWMLZRTVNZYTJO-XMMPIXPASA-N 473.529 4.113 0 40 JIAB COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)c1OC 13504700 DBNJXJOLOYLHAU-HHHXNRCGSA-N 498.631 4.267 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2cccnc2)no1 13505798 LKVJLNMDNZRLJD-VWLOTQADSA-N 493.539 4.069 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 13686388 QOSRWKDECPYMMZ-QFIPXVFZSA-N 475.586 4.072 0 40 JIAB COc1ccc(-c2nn3c(CCc4c(C)nn(-c5ccccc5)c4C)nnc3s2)c(OC)c1 13728200 SRNVMNJZXNDGEW-UHFFFAOYSA-N 460.563 4.458 0 40 JIAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccccc2s1 13845328 IRPYHPSECRXOLV-UHFFFAOYSA-N 455.565 4.226 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 14200004 JFKAOBQZTHPRDA-UHFFFAOYSA-N 487.585 4.030 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N[C@@H](C)c1ccc(Cl)cc1Cl 14200402 JNJODGWEEORRBG-UONOGXRCSA-N 458.411 4.230 0 40 JIAB CCCCCNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 14412031 VOGUJUNKFSLUDO-UHFFFAOYSA-N 453.402 4.259 0 40 JIAB COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12 15783477 ZVQKPFANJJFWDF-QFIPXVFZSA-N 456.527 4.398 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1 15934662 ZQMIMUCJKSLPIM-UHFFFAOYSA-N 464.543 4.166 0 40 JIAB CCN1CCc2nc3ccccc3c(C(=O)Nc3cc4c(cc3Br)OCCO4)c2C1 16009094 NCUJKTZUSLGJCQ-UHFFFAOYSA-N 468.351 4.399 0 40 JIAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 16043010 UCEGJTAQUBKYER-OCDQVXHZSA-N 454.567 4.019 0 40 JIAB biogenic COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 16188152 KBRAASMYJCVSEU-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(N2CCCc3ccccc32)n1 19891133 PEEIDFJVIQYSAX-UHFFFAOYSA-N 491.643 4.445 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4nc(-c5ccccc5C)nn4c3=O)o2)cc1 19927730 QYCOGRJNQXEPKY-KGENOOAVSA-N 457.511 4.111 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930158 FNQHTHNEYPDAPN-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cccc(Br)c2)CC1 20018236 PTIULEGYIYNJOF-INIZCTEOSA-N 495.439 4.044 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)c2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1 20609290 QSFSMOFLHRHRCG-JOCHJYFZSA-N 454.548 4.157 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 21032663 ZWDWGVVAQHWLQY-UHFFFAOYSA-N 469.346 4.107 0 40 JIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(=O)N1CCNC1=O 21601976 OFDKIVPJVVZINZ-KAKMCVKYSA-N 455.514 4.209 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N(C)C)cc2)c1C 21763062 LTPQAAKBSMOPNA-NRFANRHFSA-N 457.621 4.198 0 40 JIAB CS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)c2nc(-c3ccccc3)cs2)CC1 22310902 RDDFLTKFGLGDCG-UHFFFAOYSA-N 469.632 4.057 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(COCC(F)(F)F)cc1 22471516 NMJDONRRGBFDJD-UHFFFAOYSA-N 451.470 4.464 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22767548 BLFDMGFUMKSYMU-HXUWFJFHSA-N 463.024 4.488 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccccc3F)c12 23128263 GPUZDHUMMUECAQ-CQSZACIVSA-N 470.551 4.219 0 40 JIAB O=C([C@H]1Cc2cc(Cl)ccc2O1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24920914 FMNFQJFEYPEHQP-OAQYLSRUSA-N 457.958 4.251 0 40 JIAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1)S(=O)(=O)c1cccs1 26114019 PRCWUSXDOYWDSX-UHFFFAOYSA-N 469.588 4.062 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1OC 26118344 PMDXFRXLCUDNPJ-UHFFFAOYSA-N 464.609 4.099 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 27095226 SXPZVWABDXXGQX-MKWGYRPRSA-N 468.553 4.466 0 40 JIAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)no2)cc1 28296169 MEKOYOXNTZZBDR-NRFANRHFSA-N 455.580 4.241 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCc1ccccc1 33500036 FDODBBJHICOYTN-JCMHNJIXSA-N 466.559 4.323 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccc(Cl)cc4)c3)C2=O)o1 33670882 GEAJHHOCILAICP-NDENLUEZSA-N 466.877 4.392 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1ccc(Cl)cc1Cl 36416337 XFRBVDDECMBSOW-UONOGXRCSA-N 463.365 4.016 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 38828454 PVHPSYMIHZDPJM-LZJOCLMNSA-N 487.560 4.394 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)s1 39709127 FUDXZZJAYOQNGY-UHFFFAOYSA-N 452.565 4.088 0 40 JIAB CC(=O)Nc1cccc(-n2nnnc2S[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1 40062663 RMMVKSRJCMPNEC-QGZVFWFLSA-N 472.574 4.007 0 40 JIAB C[C@H](NC(=O)C1(Nc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1ccc2c(c1)NC(=O)CO2 40152813 AKPGDVZGHYOCFZ-SFHVURJKSA-N 494.592 4.077 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2ccccc2C)n1 46086731 FAAVKTZUPDUPIZ-INIZCTEOSA-N 453.033 4.431 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1-c1cccc(F)c1 48987054 XVDBQANMIJZJNQ-UHFFFAOYSA-N 488.422 4.470 0 40 JIAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1 61943428 LEXYOQZXOPAJAO-UHFFFAOYSA-N 461.349 4.022 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1cc(F)cc(F)c1 67318139 BESICFGBFHASKK-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB Cc1ncc(CN2CCN(c3ccccc3)CC2)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95474798 IMGQTLUAEGGRHF-UHFFFAOYSA-N 469.541 4.461 0 40 JIAB COc1ccc(C2=NO[C@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)cc1OC 100204699 KUFVPMFFUDQHPY-OLYRHMCASA-N 468.509 4.032 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 101003465 GJMTYDRZQGJODP-QFIPXVFZSA-N 459.531 4.144 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 135682837 KQPPGDLDKQTQST-CCDWMCETSA-N 458.514 4.372 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)s2)c1 223180905 KVBNQVRBAIAWPP-UHFFFAOYSA-N 458.565 4.221 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c2ccccc2O1 223363503 OGBHKQGRUFTQIC-FQEVSTJZSA-N 465.015 4.300 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1cc(C(F)(F)F)ccc1Cl 223709178 SLCQUOYUENSNHR-UHFFFAOYSA-N 469.312 4.137 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223971423 JTTIHBVAEDMTLB-RPWUZVMVSA-N 463.607 4.282 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)cc1OCC 224668469 VWFIXDGRDLZNJQ-IBGZPJMESA-N 458.574 4.498 0 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4.279 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2C)cc1 30862754 KBURIUMRSBTNSX-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c2ccccc2)cc1 30869666 OOVMUCOVOQSJQO-QHCPKHFHSA-N 487.419 4.429 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 32125111 XAPGCRASLOYVTR-UHFFFAOYSA-N 450.366 4.316 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32640927 VQFWSVRBOQXBJR-QZTJIDSGSA-N 469.401 4.172 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC[C@@H](c1ccccc1)N1CCCC1 32819106 VADFXQLSBCQWRM-QFIPXVFZSA-N 476.577 4.217 0 40 JIAB COc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087585 IHPMXECXULMOKK-UHFFFAOYSA-N 471.604 4.067 0 40 JIAB CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 33311912 QNWDYWSYOMSSTP-UHFFFAOYSA-N 481.597 4.001 0 40 JIAB NC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)N=C2O)cc1Cl 33649604 YJGBLLPGULBXLT-VZUCSPMQSA-N 468.680 4.018 0 40 JIAB 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COc1ccccc1[C@H](C)NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 225625940 PVTWSGDTKAPIBS-KRWDZBQOSA-N 456.539 4.292 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 226031623 NGYXTIQEOOLYFI-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)oc(=O)n3CC)C[C@@H]1Oc1ccccc1 257216135 CTGBCPPAWSBBGW-IGKIAQTJSA-N 481.593 4.018 0 40 JIAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1ccc(-c3cncnc3)nc1)C[C@H]2c1ccccc1 257229456 FYFCCHAJZVKFCP-RBJSKKJNSA-N 469.589 4.186 0 40 JIAB COc1cccc(-c2cc(C(=O)N3CCC[C@]4(C[C@@H](Oc5ccc(F)cc5)CO4)C3)on2)c1 257271506 MYPSOZBHXLPBBS-BWKNWUBXSA-N 452.482 4.332 0 40 JIAB CCn1cc(C(=O)N2CCC3(CC2)CO[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)c2ccccc21 257272432 NCJUPMBKCUHRQH-PPJWLVRDSA-N 454.611 4.381 0 40 JIAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cncc(-c3nc(C)c[nH]3)n2)ccn1 257276110 NSKFHHWGYMABGD-QHCPKHFHSA-N 454.534 4.147 0 40 JIAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)c(C)c1 257312618 UOUPWJPLOXHIBL-UHFFFAOYSA-N 466.622 4.101 0 40 JIAB 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496.611 4.395 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CC[C@H]2CCCO2)Cc2cc(F)c(F)cc21 643581265 HZUPOPBCNKKNRG-OAQYLSRUSA-N 479.612 4.500 0 40 JIAB CCC[C@H](C(=O)OCC)n1ccc(NC(=O)Nc2nnc(-c3c(F)cccc3F)s2)n1 1626845648 VUDHPVQMZIGCIN-CYBMUJFWSA-N 450.471 4.228 0 40 JIAB CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 894934 BZTPOOUPQFJGFE-UHFFFAOYSA-N 478.662 4.239 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1 913755 YOYCWMSWHICAHS-UHFFFAOYSA-N 494.573 4.371 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 915390 RKTSGOIZMYEGSZ-UHFFFAOYSA-N 474.542 4.364 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(COc2ccc(Br)cc2)n1C 916598 OBFMGMUFWIONEY-ZIAGYGMSSA-N 453.406 4.038 0 40 JIAB COc1ccc(OCC(=O)N(c2ccc(OC)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1469785 BTMINTOVNFXVHG-UHFFFAOYSA-N 461.923 4.158 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 2153244 FHWABJAFXIDSEL-VWLOTQADSA-N 487.508 4.312 0 40 JIAB biogenic 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O=C([C@@H]1CN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2O1)N1CCCCC1 9864804 DGENDPMOOZLMDC-NRFANRHFSA-N 480.952 4.129 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3CN(C)C)c2)cc1 9917412 WEFGNORNFKJVOF-UHFFFAOYSA-N 451.592 4.096 0 40 JIAB O=C(CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NC1CCCCCCC1 9947382 BQFKFMSVGLBYEF-UHFFFAOYSA-N 475.618 4.414 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)cc1C 10220725 PJTCOJIGJUJQOP-UHFFFAOYSA-N 466.519 4.019 0 40 JIAB COc1cc(OC)cc(C2=NC3(CCCC3)N(C(=O)c3cc(OC)c(OC)c(OC)c3)C2=S)c1 10433627 VSSCDYJXCNJFAX-UHFFFAOYSA-N 484.574 4.272 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc2C1 12377480 SABPJDURLCUPBN-UHFFFAOYSA-N 495.626 4.298 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)cc1 12520117 ZYTITHWPYMIDBV-UHFFFAOYSA-N 478.574 4.196 0 40 JIAB CCN(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C)C1=CCCCC1 12808365 NQGPKDPWJRSQCW-UHFFFAOYSA-N 457.596 4.238 0 40 JIAB CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)Nc2ccccc2F)C1=O 12875309 SVKJOOFGZCKKPB-UHFFFAOYSA-N 453.514 4.031 0 40 JIAB CCCN(CCC)c1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12878483 NALRTKCAIOFAPU-NRFANRHFSA-N 468.594 4.489 0 40 JIAB biogenic COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 12926134 LYYSYXSKUYYSSQ-UHFFFAOYSA-N 450.988 4.485 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCCC[C@@H]1CNC(=O)Nc1ccccc1 12948086 DISLINCDDZTYPR-GOSISDBHSA-N 496.427 4.213 0 40 JIAB CC(C)Cc1ccc([C@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c2cccs2)cc1 13006456 PGMFOVGAVXLATM-QFIPXVFZSA-N 456.589 4.459 0 40 JIAB CCCNC(=O)CN(C)Cn1nc(COc2ccc(Cl)cc2)n(-c2ccccc2)c1=S 13072673 WVDOGYRKGYYARC-UHFFFAOYSA-N 460.003 4.051 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 13113334 UBFPWZFHMPPQOU-CQSZACIVSA-N 453.593 4.121 0 40 JIAB Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN)nc3c2c2c1COC(C)(C)C2 13135784 KCAANTLEXQECNW-UHFFFAOYSA-N 469.998 4.179 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500634 IAHAHKQNCYDOBU-LADGPHEKSA-N 464.614 4.144 0 40 JIAB COc1cccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccc(F)cc3)CC2)c1OC 13503831 YDHYYBWSUVTQQH-DEOSSOPVSA-N 480.588 4.246 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1ccco1 13508053 RYCGXLDIABZKJX-XMMPIXPASA-N 494.979 4.281 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 13677330 DHLVXVULCIWYBH-NVXWUHKLSA-N 455.407 4.413 0 40 JIAB O=C(NCCSc1ccccc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13678276 RAAOFHBQJCFLKO-QFIPXVFZSA-N 489.018 4.205 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1Cl 14399880 GOBSKPFFGJJODV-UHFFFAOYSA-N 452.960 4.030 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 15882647 VOKFFACDNPXJKA-UHFFFAOYSA-N 456.553 4.180 0 40 JIAB O=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1 16842728 AIRKNFPIEFEJHE-UHFFFAOYSA-N 455.371 4.419 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 17116049 UHMIHFZIYCPEHS-INIZCTEOSA-N 470.422 4.031 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19818271 XBASKMCQUDTQPC-XZOQPEGZSA-N 465.550 4.215 0 40 JIAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 19932842 VLBLIWWJIILPBC-UHFFFAOYSA-N 482.627 4.393 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1C 20009181 BYKJFNATHLHGHZ-MBSDFSHPSA-N 487.021 4.424 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Cl)cc1 20019351 PLZXVXNNODURGO-QGZVFWFLSA-N 458.967 4.075 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC3(CC2)OCCO3)cc1 20381382 REXNNLPGKIOZEH-UHFFFAOYSA-N 458.967 4.373 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2OC)cc1 22271617 OJTKSQGGOMUYAL-JOCHJYFZSA-N 488.993 4.276 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 22526965 ZTTWCAAAVWCCIQ-HXUWFJFHSA-N 488.606 4.183 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 22699168 BMHWJMPOEYSQCJ-RCZVLFRGSA-N 493.629 4.020 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1csc(NCc2ccccc2)n1 22885701 NJEPGRUWFCNMQJ-UHFFFAOYSA-N 461.547 4.353 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)-c3ccccc3C4)CC2)cc1 22972960 KTBIBVJRWRRQAQ-UHFFFAOYSA-N 474.582 4.500 0 40 JIAB CCCCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24148121 IKDNSLPACDGDAB-VWLOTQADSA-N 494.563 4.379 0 40 JIAB C[C@H](Sc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)N1CCC[C@H](C(N)=O)C1 24162248 FMDNHGYNHWCAHV-PXNSSMCTSA-N 483.037 4.456 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccc(F)cc2)c1 24386963 TVHCGVXJSOCAAI-UHFFFAOYSA-N 456.539 4.192 0 40 JIAB COC(=O)c1occc1CSc1nc2ccc(Br)cc2c(=O)n1CC(C)C 25031853 ZJOXPKTTYIGMCZ-UHFFFAOYSA-N 451.342 4.487 0 40 JIAB O=C1C[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CN1Cc1ccccc1Cl 25965215 MFBVGLYLAKKZDZ-QGZVFWFLSA-N 465.903 4.056 0 40 JIAB COc1ccc(CCN2C[C@@H](C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2=O)cc1OC 32983624 CQEFZCKTBPMBNA-UXHICEINSA-N 493.629 4.111 0 40 JIAB COc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)cc1OC 33068185 OCJHNKRYDQDGGD-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 34687490 SMHFMRIMZFSJRA-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 40033037 TXFVNHYEZOXLGW-DBXPASCUSA-N 480.589 4.336 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C[C@H]2CCCO2)cc1 64370116 COBRGHKLSQSOGM-MRXNPFEDSA-N 480.619 4.355 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237468 XXYGBUXNVVPSBH-UHFFFAOYSA-N 456.930 4.223 0 40 JIAB COc1ccc(OC)c(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292290 HCZIGMXFDHUZRC-LTHSRMNQSA-N 487.350 4.354 0 40 JIAB Cc1cc(Cl)ccc1N(CCOC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21 95481865 IMRDINTZUGISPX-UHFFFAOYSA-N 454.935 4.461 0 40 JIAB CC1(C)CC(=O)C(CCC(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 101062249 VMPMKNJPEHYRQU-UHFFFAOYSA-N 458.595 4.106 0 40 JIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 109015808 FTEGOMJPCFWUAW-NNLQFVHNSA-N 492.912 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccccc2OC)cc1 113938436 VQQCXRHAMVMPTR-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1C 216399752 RVLQJLMDEBXURQ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1Br 222385121 DAASBGFDTMJQNS-KRWDZBQOSA-N 461.400 4.423 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c2ccccc12 222601086 DIINSWKEYMVKHU-UHFFFAOYSA-N 476.554 4.391 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)s1 222609228 RDQJUMBXJYNQRQ-UHFFFAOYSA-N 462.622 4.259 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 222663598 WMIIKLCAFICPBZ-FQEVSTJZSA-N 494.613 4.401 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 224339956 VUWMHZOTQJTLJX-LJQANCHMSA-N 467.791 4.425 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1C 225317808 HWEUUXRGROXYRV-RPBOFIJWSA-N 493.633 4.290 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 225724532 SHYNWPVTPNDEJQ-HJPURHCSSA-N 486.977 4.182 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccc(F)cc2)cc1 260932743 MTSUUWRTEBUKRK-GOSISDBHSA-N 482.577 4.396 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCC2 260937248 PTAXREWKOBCQKT-VGSWGCGISA-N 461.027 4.248 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]21 408648862 KJXDBEIHWPXBCC-RFVSGWPVSA-N 471.340 4.431 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1)Nc1ccccc1 408670058 XAQHAZJOONMGJX-LENYNDNJSA-N 494.547 4.411 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 409061085 UXOIKCTVUPQOAF-IQUGWNQFSA-O 483.773 4.119 0 40 JIAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)c1 409100528 UGXOJDKIRANZKY-BUVRLJJBSA-N 455.514 4.414 0 40 JIAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)o3)C2=O)ccc1Cl 409169855 SGJPONVOPKBLDT-LICLKQGHSA-N 462.911 4.483 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409352545 DFIIPDFNXFKOFX-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB CCOc1cc(Br)c(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1OC 409390375 FDLZNLQXBABJLR-OCKHKDLRSA-N 459.365 4.244 0 40 JIAB Cc1cccc(C2(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@@H]3CCS(=O)(=O)C3)CCCC2)c1 514328792 CAAINWTVKHAUIQ-OAQYLSRUSA-N 492.645 4.484 0 40 JIAB Cc1cc(C)c2[nH]c(C(=O)N3CCO[C@@]4(CCCCc5ccccc5OCCNC4=O)C3)c(C)c2c1 643554865 OJSKEXIUMDPFID-LJAQVGFWSA-N 489.616 4.226 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc1OC 921506 PPSVUGZRGOXGMX-VWLOTQADSA-N 474.561 4.331 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374347 MDZMNPOWNCINSF-HSZRJFAPSA-N 460.582 4.432 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2 1897976 AFHTZALMMQUULM-SJJVXOANSA-N 494.572 4.026 0 40 JIAB COc1ccc(CCN2CN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2236087 SPOBPJKGUPELOL-UHFFFAOYSA-N 460.559 4.162 0 40 JIAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 2371375 QVBHEFVPIFYKRD-YCRREMRBSA-N 467.403 4.353 0 40 JIAB COC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CCN1CCN(c2cc(Cl)ccc2C)CC1 2393129 NCOWFDXOPOPBNM-UHFFFAOYSA-N 472.948 4.206 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1OC 2394237 GRBXIYHHLMCNQG-UHFFFAOYSA-N 482.537 4.242 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c(OC)c1 2688532 DHCOMURYDUOMKD-UHFFFAOYSA-N 478.451 4.167 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2C)sc2c1CCCC2 2720577 ARCKOOAJXFPKHR-UHFFFAOYSA-N 496.614 4.263 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(C(=O)O)cc2)S(=O)(=O)c2ccccc2)cc1Cl 3176304 PPFFICOXUZSFOY-UHFFFAOYSA-N 458.923 4.181 0 40 JIAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 3338565 LJKCEIVHLUOGCX-UKTHLTGXSA-N 491.009 4.408 0 40 JIAB O=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(OC(F)F)cc1 3359863 MILMJZNJLOYSEL-UHFFFAOYSA-N 484.509 4.349 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCCC2 3575761 YAJJKPGGBAUCKT-CYBMUJFWSA-N 469.515 4.094 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(F)cc1 6193016 FZXJIZFHMLTYMO-UHFFFAOYSA-N 484.597 4.327 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCCCOC)cc2c1 6197795 FXGAUSAABZXTOA-UHFFFAOYSA-N 453.608 4.012 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6321391 MSWLAJBCJDCXON-SSOJOUAXSA-N 472.593 4.010 0 40 JIAB O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)/C(=C/c1ccc3c(c1)OCO3)CC2 8709435 ZUBASVWEFKDXND-QGOAFFKASA-N 456.498 4.230 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CCOc3ccc(Cl)cc3Br)C2=O)cc1 8768674 ISTWFIWDAKSPRH-OAQYLSRUSA-N 481.774 4.433 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CSCc3c(C)noc3C)cc2)cc1 9119874 WBYBINDCKWUIJQ-UHFFFAOYSA-N 497.573 4.358 0 40 JIAB O=C(CSc1nnc2n1CCCCC2)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9245133 YEOCHWMOLGVEBS-UHFFFAOYSA-N 456.593 4.163 0 40 JIAB COc1ccccc1N1CCN(c2nc(Nc3ccc(C)c(Cl)c3)c3cnn(C)c3n2)CC1 9276260 BWAHUCNKKIZGHA-UHFFFAOYSA-N 463.973 4.404 0 40 JIAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2C)cc1 9327621 BTBYLPPTHYTHCJ-CQSZACIVSA-N 498.996 4.239 0 40 JIAB O=C(Nc1ccc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1)c1cccs1 9427763 SCHPDEJCPLMCDQ-UHFFFAOYSA-O 488.574 4.021 0 40 JIAB Cc1ccn2c(NC(=O)CN3C(=O)N[C@@](C)(CCc4ccccc4)C3=O)c(-c3cccs3)nc2c1 9468564 IRXJNYGSDPMDBP-SANMLTNESA-N 487.585 4.253 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCC[C@H]1c1nc2ccccc2s1 9514498 LHNLCSSLMUHYGF-NRFANRHFSA-N 469.632 4.207 0 40 JIAB CC[C@@H](C)n1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc2c1=O 9672237 SBVXODGVHJOUNZ-MRXNPFEDSA-N 499.662 4.280 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9796464 NZULKODFNYZGTF-OAQYLSRUSA-N 469.541 4.177 0 40 JIAB COc1ccc2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1 9829747 XGTNYUPKGYVAMF-UHFFFAOYSA-N 467.572 4.097 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)N1CCN(c2ccccn2)CC1 9846799 LKEBXMDYSRXITE-UHFFFAOYSA-N 495.008 4.076 0 40 JIAB O=C(NCCc1ccc(F)cc1)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1 9865061 LWVXUXZUAKQFSJ-UHFFFAOYSA-N 457.596 4.125 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)Cc2ccc(Cl)cc2)c1 9907883 ZGZVMTHLNSCCNG-UHFFFAOYSA-N 491.975 4.270 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1 10110953 SCKIFNCHKDDTAN-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB O=C(Nc1nc2c(s1)CSc1ccccc1-2)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187020 TYZPSSNQLICNDP-ZDUSSCGKSA-N 463.631 4.269 0 40 JIAB O=C([C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCCC1 10278644 GKORZSBICVVBNP-HXUWFJFHSA-N 499.942 4.352 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccc(F)cc2)CC1 10382264 KLXHXXSZPGEPTP-UHFFFAOYSA-N 480.005 4.006 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 10440911 XUKAVANBWFTLPO-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442351 WDDJZNITNHESHB-UHFFFAOYSA-N 452.467 4.190 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc12 12790094 OMEAFMBXGLOVRH-FQEVSTJZSA-N 484.622 4.458 0 40 JIAB CC(=O)Nc1ccc2c(CSc3ncnc4c3cnn4-c3ccc(F)cc3)cc(=O)oc2c1 12823371 KOLWFDGHGRHQCV-UHFFFAOYSA-N 461.478 4.312 0 40 JIAB Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 12904622 MZENTJGHIAKWAT-UHFFFAOYSA-N 462.543 4.148 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(F)cc2)n1 12974203 QQYAAROLRKMROP-UHFFFAOYSA-N 456.930 4.430 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)cc3Cl)c12 12999226 ZYYAFSWQVAKALZ-AWEZNQCLSA-N 462.934 4.022 0 40 JIAB CC(C)Cn1c(S[C@H](C)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 13145890 ATYNDEKXBWQYII-LJQANCHMSA-N 486.663 4.475 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3CCc3ccccc3)cc2c1 13494280 ORUYOEXOJFSJPM-UHFFFAOYSA-N 470.602 4.330 0 40 JIAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 13564482 FNBSZZYROGUHFI-XMMPIXPASA-N 493.629 4.484 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 13676499 OACQWBDGCINGCD-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB Cc1cc(/C=C/C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)n1-c1ccnn1C(C)C 14184022 XKLQYMHCLXDLRG-MDZDMXLPSA-N 472.593 4.391 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)ccc1O 15049565 INHZWQBTFGRIIZ-PXNMLYILSA-N 452.410 4.095 0 40 JIAB O=C(NCc1ccccc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc(F)c(Cl)c2)no1 15707299 QPTUOCZQVPMGRB-IBGZPJMESA-N 452.877 4.261 0 40 JIAB biogenic,in-vitro COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)sc2c1 17244904 WLAFCBTXRGXAEG-GASCZTMLSA-N 459.593 4.224 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 17887570 JUHQTEMNFGERIA-SDHOMARFSA-N 455.514 4.259 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NCc1ccc(Cl)cc1Cl 19935213 FQHFYQXPEVIUKA-UHFFFAOYSA-N 477.797 4.127 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c(C)c1 20573861 ZFCIUHJXVCWNMK-AREMUKBSSA-N 457.555 4.222 0 40 JIAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2)c1 20746115 GHKFQJMVLXTODI-IBGZPJMESA-N 455.312 4.138 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21763104 QRMOYAGLNVLGSL-UHFFFAOYSA-N 455.864 4.461 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1 22226691 USZOYVRAPZZHAA-HXUWFJFHSA-N 479.650 4.408 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1 23247921 BHYAKZOECUVAMK-UHFFFAOYSA-N 492.689 4.465 0 40 JIAB c1cc2c(cc1[C@@H]1CCCN1c1nc(CN3CCOCC3)nc3sc4c(c13)CCC4)OCCO2 23983356 ZWSVJELWZGRJRC-IBGZPJMESA-N 478.618 4.125 0 40 JIAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1 24495889 KUKQFPOIFCARFS-HXUWFJFHSA-N 458.942 4.288 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608778 AKWOKASPVUTQCX-UHFFFAOYSA-N 492.041 4.049 0 40 JIAB O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1C[C@H](O)COc1cc(Cl)ccc1Cl 28918507 PFFGFMWLZIZBLM-HRZDDSQGSA-N 463.361 4.382 0 40 JIAB CC(C)C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccccc1 30865022 ACSKGJFWTRLLKL-LJQANCHMSA-N 453.402 4.119 0 40 JIAB O=C1N[C@@H](CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(O)=Nc2ccccc21 31818088 ZOWWSJBODALNSB-VWLOTQADSA-N 482.584 4.101 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3cccnc3)CC2)c1C 31941875 NPCOYRQYNRSODX-HSZRJFAPSA-N 455.624 4.080 0 40 JIAB CCOc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1ccc(OC)cc1)O[C@H](C)C2 32756123 PYTWFLOKERFHGM-CQSZACIVSA-N 454.552 4.037 0 40 JIAB Cc1csc(=O)n1CCC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 32809439 FQYCOASSOWIWFH-UHFFFAOYSA-N 462.040 4.335 0 40 JIAB O=c1cc(CSc2ccccc2NS(=O)(=O)c2ccccc2)nc2ccc(Cl)cn12 33026173 NCSQZGBOPPNCJU-UHFFFAOYSA-N 457.964 4.441 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c(C)c1 33087715 NFAALHPUBOPQRJ-LJQANCHMSA-N 499.658 4.300 0 40 JIAB COc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)n1 33130603 CFZBYYXXEWGOGZ-UHFFFAOYSA-N 490.497 4.117 0 40 JIAB O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1ccccc1Cl 33301492 OHQDDMKUDNTONB-UHFFFAOYSA-N 471.989 4.004 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 33571840 RHTPVXXPOGVKQM-INIZCTEOSA-N 455.559 4.276 0 40 JIAB CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1 36435349 RMSRAQRVNZFHJG-APWZRJJASA-N 462.637 4.469 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1OC 40283826 ZMGLYQOENVNXKP-DQEYMECFSA-N 473.529 4.211 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(F)cc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 41104905 DIGLLSFDPKMPRD-LJQANCHMSA-N 464.522 4.158 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2)n1 44848699 ZCDHLDHWRCDHJC-KRWDZBQOSA-N 462.531 4.145 0 40 JIAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 44900101 SGOMDOYBGYFKOK-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3nc4ccccc4s3)c2=O)c1 57492394 OHQBLMMJAYCKNL-UHFFFAOYSA-N 462.556 4.079 0 40 JIAB CC(=O)c1ccc(N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)c(F)c1 58176621 SQHHMLFTRUHNRB-UHFFFAOYSA-N 461.497 4.364 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N(C)Cc3ccccc3)sc2c1=O 67225732 YHPKZJBJGHACHG-UHFFFAOYSA-N 453.955 4.090 0 40 JIAB CCOc1ccc2sc(NC(=O)CSc3nc4cc(C)[nH]c4c(=O)n3CC(C)C)nc2c1 67237900 MSSLUEMOCYQKHJ-UHFFFAOYSA-N 471.608 4.428 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)cc1C 67695047 UQFQPMAWWRRALH-UHFFFAOYSA-N 471.941 4.321 0 40 JIAB O=C(CSC1=NC2(CCCC2)N=C1c1ccccc1)N1CCN(c2ccccc2F)CC1 71769091 XKYHLUCEGYLVSI-UHFFFAOYSA-N 450.583 4.379 0 40 JIAB COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)n(C)c2c1 96116370 POTBJSSOGXDXCY-SFHVURJKSA-N 495.487 4.467 0 40 JIAB biogenic COc1cccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)c1 101282256 BQYKNOJNKIVALA-UHFFFAOYSA-N 458.905 4.411 0 40 JIAB CCCCc1c(O)n(-c2ccccc2OC)c(SCC(=O)Nc2ccc(OC)cc2)nc1=O 102523423 QLCDXQPAGBBRLP-UHFFFAOYSA-N 469.563 4.029 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]2[C@H]2CCCN21 102564729 PDLCOTZAEQZHFB-OETAKHSWSA-N 470.356 4.041 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1 113938923 ACNKOWIDSZNUQK-QPPBQGQZSA-N 450.560 4.219 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 223017665 QASSXKDWKRPHPE-GOSISDBHSA-N 461.400 4.470 0 40 JIAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223276314 NOCUUQSMEOGZSK-MHZLTWQESA-N 474.601 4.031 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccccc1 223508526 DBZLAIRUKRRGOB-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 223728183 RJZSGTDHMPDFIM-UHFFFAOYSA-N 468.566 4.004 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 224453209 UGYLIGLIQUNNDX-GJZUVCINSA-N 494.613 4.369 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 224527072 DNBZQLQKSLACKE-UHFFFAOYSA-N 469.651 4.167 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224531132 SOPQKAWYZSXPPV-HSZRJFAPSA-N 496.048 4.326 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)c(OC)c1 224795680 VWLMOMUPYZJWKY-BJKOFHAPSA-N 457.559 4.462 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC(C)C)ccc1Br 225489706 POCITPQYCXEFLE-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc2O1 225770794 IBGSVTDRGPZQKZ-YLJYHZDGSA-N 490.622 4.057 0 40 JIAB COc1ccc(C2OCC(C)(C(=O)Nc3ccc(OC)c(C(F)(F)F)c3)CO2)cc1OC 225954008 UIFKFBCYONPPGE-UHFFFAOYSA-N 455.429 4.422 0 40 JIAB O=c1c(=Cc2ccc(Cl)cc2Cl)sc2nc(-c3ccccc3Br)nn12 254556346 MVDIVOZKQMDKSX-UHFFFAOYSA-N 453.148 4.435 0 40 JIAB CNc1cc(Nc2nccc([C@@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)ncn1 257282547 OUEVLPCWYCEBDE-OAHLLOKOSA-N 460.517 4.001 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCSC3CCCC3)Oc3ccc(Cl)cc32)cc1 260793183 HBOHLFPUPZTZQU-JOCHJYFZSA-N 495.066 4.397 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408652655 DRJFCMBYEUCQSW-CTUHWIOQSA-N 480.520 4.254 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccccc1 408659598 VZVRANSAFOJHOA-YPKJATJDSA-N 495.362 4.287 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc2ccccc12 408671805 UWMRMZFFZKFEKC-INIZCTEOSA-N 467.319 4.137 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)c(C)c1 408923977 IUNVJLILVTYKCW-LFYBBSHMSA-N 450.516 4.485 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409138689 GPCDLAXGMANWKW-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409139849 FVBVGHFSECBGNL-GOSISDBHSA-N 454.548 4.061 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(NC(=O)c4ccccc4)c3C)C2=O)c1 409200905 KGAGWXYATQHZID-HMAPJEAMSA-N 488.569 4.472 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccccc3F)C2=O)cc1 409220718 DVRSQVKISVKIQM-DEDYPNTBSA-N 451.479 4.300 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCCn1cccn1 585274838 PDNXHKMHPBUXMX-UHFFFAOYSA-N 486.012 4.420 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CCC(F)(F)F)CCO2)ccc1Cl 585284825 JPLMOTBBAMMKAO-JOCHJYFZSA-N 490.950 4.370 0 40 JIAB O=C1N(Cc2ccccc2)[C@H]([C@H](O)c2ccccc2)CC12CCN(Cc1ccc(F)cn1)CC2 2037873487 PBESWEPPZRORQF-IZZNHLLZSA-N 459.565 4.338 0 40 JIAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(Cl)c3)c2)cc1OC 631458 QKMHJILPOFRTQY-UHFFFAOYSA-N 492.956 4.270 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccc(C)cc2)cc1OC 678208 KPYYTSXRVCWCGH-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccco1 855861 DVRZFVKMBNURDI-GFCCVEGCSA-N 471.591 4.455 0 40 JIAB Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 919756 CZSUADRPFOKOIW-UHFFFAOYSA-N 467.643 4.194 0 40 JIAB COc1ccc(CCn2c(Cc3ccccc3)nnc2SCC(=O)N2CCCCC2)cc1OC 929913 QBXXQKRMMAGVTC-UHFFFAOYSA-N 480.634 4.233 0 40 JIAB Cc1cc(C)c2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 1371268 NSVLJRIYAYVLKM-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 1376382 HSHFUWDMTWJFAA-AREMUKBSSA-N 483.503 4.254 0 40 JIAB COc1cc(OC)cc(C(=O)OC[C@H]2[C@H](COC(=O)c3cc(OC)cc(OC)c3)C2(Cl)Cl)c1 1462555 IBBHAHPKMAYZHM-PMACEKPBSA-N 499.343 4.155 0 40 JIAB COc1cc(Nc2cnn(C34C[C@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc(OC)c1 2215618 SMZQUHKFGBAWNR-KCTCVGQSSA-N 459.930 4.038 0 40 JIAB C[C@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)nc2N1 2769289 JYZZLMCAYDTVLQ-LKFCYVNXSA-N 456.284 4.092 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1OC 6078220 BSFWLUSHEAHSEY-UHFFFAOYSA-N 496.633 4.196 0 40 JIAB COc1ccc(C(=O)Oc2c(Cl)cc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)cc1 8399554 CVHNSFPMTCXUEZ-BKUYFWCQSA-N 492.940 4.347 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)c1 8706640 NIISKNGCKGXRJW-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB COc1ccc([C@@H](CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 8727725 OLCDOGHVTKICMM-JOCHJYFZSA-N 488.588 4.069 0 40 JIAB Cc1nc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)sc1C(=O)N(C)C 8844051 SEOGJGVUXZQZQK-UHFFFAOYSA-N 459.531 4.235 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2)c1cc(-c2ccccc2O)[nH]n1 8845458 TUIWXPRZGQNGNA-UHFFFAOYSA-N 473.558 4.300 0 40 JIAB CCn1nnnc1SCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 8848631 HWTBZLODJGBGSC-UHFFFAOYSA-N 454.556 4.281 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 8868670 YWHQYSQWZGKJOE-GOSISDBHSA-N 486.815 4.006 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Br)cc2)cc(OC)c1OC 8869919 MALIEEUJUIHIAJ-LJQANCHMSA-N 494.382 4.062 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccccc3Oc3ccccc3)CC2)cc1 9114326 HPOVQEAQENCOPO-UHFFFAOYSA-N 450.560 4.370 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)c2)cc1 9157185 GTVZSGHHTBGDMX-DEOSSOPVSA-N 496.585 4.491 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9238996 HXMNJGYTKGECGV-OALUTQOASA-N 488.411 4.454 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)sc1C 9289769 YVLCRRDEQQFBMP-WCQYABFASA-N 479.031 4.152 0 40 JIAB CCOc1ccc(C[C@@]2(CCc3ccncc3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 9309628 BQSGIADYAAUIPM-SANMLTNESA-N 461.493 4.064 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 9428836 FZZLEIICRBEHPY-UHFFFAOYSA-N 477.517 4.090 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9448527 UWUSMJFIVKPOEF-NDEPHWFRSA-N 477.580 4.443 0 40 JIAB CC(C)[C@@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 9513865 CBOCZGCDPJMOCT-HXUWFJFHSA-N 469.529 4.119 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4C(F)(F)F)n3N)[nH]n2)cc1 9541341 DJHCGEBTBBCHQO-UHFFFAOYSA-N 473.484 4.107 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)ccc1OCC(C)C 9592216 RFPWUCSNERSQAR-FQEVSTJZSA-N 463.515 4.438 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCc1nc3ccccc3c(=O)[nH]1)CC2 9633449 GFYLJUMLFBBMBF-RUZDIDTESA-N 475.570 4.109 0 40 JIAB Cc1c(C(=O)O[C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)sc2nc3n(c(=O)c12)CCC3 9779088 WRZDFTXJGGMDOE-NSHDSACASA-N 456.911 4.334 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)cc1 9970945 NJCPAPSCCLOKHE-UHFFFAOYSA-N 463.588 4.371 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1Cl 10041178 NLYCKDUFXZMROR-SECBINFHSA-N 452.157 4.061 0 40 JIAB O=C(NCCc1ccc(OC(F)F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10055108 LANJGHKFABLIIU-UHFFFAOYSA-N 452.504 4.123 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(C)cc1 10295714 KROIXTRVGUTYOW-UHFFFAOYSA-N 466.559 4.178 0 40 JIAB COc1ccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1Cl 10335210 DSQKDDRWJBWUHY-UHFFFAOYSA-N 461.367 4.196 0 40 JIAB O=C1CCCN1c1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1 12552489 NRKBTDDDQRBZAM-UHFFFAOYSA-N 474.174 4.139 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)C1 12593490 ZEGNMKDDKHIKBU-CEXWTWQISA-N 475.618 4.078 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12692618 NTQSOAHSXODNRW-UHFFFAOYSA-N 452.376 4.417 0 40 JIAB Cn1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)CC2)c1 12775034 MAUNBIUNDOUURY-UHFFFAOYSA-N 495.004 4.040 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c1 12973150 AHQNLMYWGAPAQL-UHFFFAOYSA-N 462.622 4.113 0 40 JIAB C[C@@H]1CSC(N(C(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)c2ccc(Cl)cc2)=N1 13029751 YDNKRKQRQXESLA-CJTWTEFWSA-N 464.012 4.097 0 40 JIAB COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 13030676 OCWKDKJEZSEQQJ-HHHXNRCGSA-N 485.588 4.377 0 40 JIAB CCCOc1c(Br)cc(C(=O)Oc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1OC 13139572 JZEFWELQHIRMFS-UHFFFAOYSA-N 481.295 4.039 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13506995 JRONKZNPKXTYHM-RUZDIDTESA-N 477.536 4.290 0 40 JIAB O=C(CSc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1c(F)c(F)cc(F)c1F 13579635 GRJQJLUVUGFHJS-ZIAGYGMSSA-N 464.440 4.429 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 13675621 KCALNVSDNSVWHI-IBGZPJMESA-N 480.586 4.185 0 40 JIAB CCCn1c(C)cc(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c1C 14128552 LNPVVXZNPRGQCN-UHFFFAOYSA-N 457.574 4.474 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 14234092 AXEANCAHYITWPK-QKKBWIMNSA-N 455.386 4.102 0 40 JIAB Cc1ccc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)c1 14247105 BXEZYNRJZFXLMI-OAHLLOKOSA-N 471.406 4.122 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1 14388789 YQAXEMSXIZUJRN-MRXNPFEDSA-N 450.988 4.404 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1 16008728 FYRLVWUMOIRTRP-UHFFFAOYSA-N 461.356 4.276 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccccc4OC)c3c2=O)cc1 16845267 MHMOVRDNGSLRGG-UHFFFAOYSA-N 486.503 4.195 0 40 JIAB CCc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2C)S(=O)(=O)c2ccccc2)cc1 19856058 QQALHFPRKMFQLT-UHFFFAOYSA-N 466.559 4.178 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)c(C)n2n1 20004913 LBLVAJVBPYUZIU-UHFFFAOYSA-N 466.592 4.360 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1 20009603 ZJVLMOUVJKFHLG-LJQANCHMSA-N 462.930 4.016 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1Cl 20035423 OLYLEYSSUMDKBD-CYBMUJFWSA-N 473.378 4.272 0 40 JIAB COc1cc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n3nc(C)nc3c2cc1OC 20216169 BTFUYJBMMPCRHF-UHFFFAOYSA-N 477.468 4.353 0 40 JIAB COc1cc(CN(C(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)C2CC2)ccc1OC(F)F 22472137 SWTOJDANPNTRPQ-UHFFFAOYSA-N 461.465 4.018 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1OC 23126791 YXSCARQYUMXNBM-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccco2)cc1 23161198 AEFQOTCLBOVQCP-UHFFFAOYSA-N 495.479 4.086 0 40 JIAB C[C@]1(CSc2ccccc2C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)NC(=O)NC1=O 25056513 YNMZUFYKWMGESL-OYLFLEFRSA-N 480.615 4.006 0 40 JIAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 26109254 NVHDPBHKJKMHBA-UHFFFAOYSA-N 491.462 4.178 0 40 JIAB Cc1nc(-c2ccco2)nc2sc(C(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)c(C)c12 26111358 QPNGYKCNFDYKQX-GOSISDBHSA-N 462.531 4.064 0 40 JIAB Cc1ccc(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)c(Br)c1 27973440 DPXRAIWRSLJYMM-UHFFFAOYSA-N 467.165 4.288 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(N3CCN(c4ccccc4F)CC3)nc2c1 33300591 QMMXOYQKPBLCLT-UHFFFAOYSA-N 486.547 4.255 0 40 JIAB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC 34703171 YLHKJSASYICXFQ-VXLYETTFSA-N 460.458 4.213 0 40 JIAB Cc1[nH]c2ccccc2c1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(OC(F)F)cc2)C1=O 40070004 XRECDPDEBMFUSQ-UDWIEESQSA-N 485.512 4.473 0 40 JIAB Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)NC3CCCCC3)ccc21 57264339 CNUUWVHSVFHMPS-UHFFFAOYSA-N 460.626 4.392 0 40 JIAB Cc1c(-c2nc(-c3cccs3)no2)sc2ncn(Cc3ccc4c(c3)OCO4)c(=O)c12 67260385 MQNIETFDTDEVSP-UHFFFAOYSA-N 450.501 4.322 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286984 CLSGAXMQXVCEQK-RUZDIDTESA-N 494.661 4.019 0 40 JIAB O=C1C[C@@H](C(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)CN1Cc1ccccc1 69929104 ZJFJBXOGYOHXQQ-HXUWFJFHSA-N 464.516 4.110 0 40 JIAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 69977496 AGBLXHNDHFONPE-SIKLNZKXSA-N 451.498 4.453 0 40 JIAB CCOc1ccc(C(=O)N2CCCN(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)cc1OCC 98211645 KHMGOULVEVWICS-UHFFFAOYSA-N 464.566 4.235 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102762065 RCRXMLUHTZJIIZ-VDKIKQQVSA-N 474.513 4.072 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C)c(Cl)c2)cc1 139079538 LRIYWHIORCUZQE-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1F 222489423 HSNPGTGQGJRPMH-JOCHJYFZSA-N 454.929 4.244 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c1 222811680 FEJMJEGLXNPUBE-MRXNPFEDSA-N 462.974 4.068 0 40 JIAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222885875 HKEJYXCMOAYJKM-FQEVSTJZSA-N 460.983 4.363 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 222981141 SIAOCRYORREDMA-GOSISDBHSA-N 461.400 4.470 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 223582249 VOQIMFNNWBLXPP-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223730525 CWQVXFYBVPZDDL-FQEVSTJZSA-N 493.069 4.375 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 224741258 AVXNSERTQUSXHX-LJQANCHMSA-N 452.576 4.195 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224809773 ITMOOKOJLGCJMI-UHFFFAOYSA-N 452.576 4.144 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 224880299 IWCWLJZIVNNBJZ-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB CSc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O 224881270 MOMQVMFFSMGCHW-UHFFFAOYSA-N 484.643 4.492 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1 224892440 FVLBDZQKLINLNE-UHFFFAOYSA-N 488.556 4.302 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)cc1OCC 225590342 MQDPGJNNTCIBHF-LJQANCHMSA-N 458.574 4.498 0 40 JIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3c4ccc(Br)cc4C[C@H]3C)ccc21 225865737 ZCUVCRAJDFVJNB-CYBMUJFWSA-N 476.396 4.378 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCCC4)n3)CCOCC2)cc1 226000156 WYIWWSZAEKMMMV-UHFFFAOYSA-N 498.672 4.241 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 226014940 CHFWCBBUXQWJOR-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)cc1 257214001 CKBDQZPBMGNTST-NRFANRHFSA-N 474.561 4.134 0 40 JIAB Cn1ccnc1-c1cncc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4F)nc3)C2)n1 257302817 SEPQZKQXOCUVBU-IBGZPJMESA-N 470.552 4.097 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c(C)c3)C2)cc1 260892879 FETFFRMZOCLZGH-INIZCTEOSA-N 451.386 4.105 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 260897619 NNEMUQFPKSTMEU-CYBMUJFWSA-N 498.026 4.099 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408615516 BIDIGHILRYRNOV-OAQYLSRUSA-N 466.603 4.418 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC3=CCCCC3)C2)cc1Cl 408624683 RDBPCEDBURBYPH-GOSISDBHSA-N 455.020 4.146 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408657474 UHPJDYGFBRREHY-FRMGNDQPSA-N 480.948 4.174 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)cc3C)C(=O)[C@@H]2C1 408659246 KIOVDAFQLIRISL-BAGYTPMASA-N 472.541 4.108 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667919 QOZMCFZRQMNFSI-OLMNPRSZSA-N 499.350 4.408 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408703579 TYGWDTWKSFLZGT-UHFFFAOYSA-N 456.486 4.387 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1cccc(Br)c1 409169744 ZASILPXSGQTSQF-VAWYXSNFSA-N 461.337 4.173 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(F)c2)C1=O)Nc1ccc(I)cc1 409346814 OQHAFJPKNIHUTG-OQLLNIDSSA-N 482.274 4.105 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1Cl 409353685 PNIMLSVXZNBNGH-CSKARUKUSA-N 490.416 4.491 0 40 JIAB COc1ccc(CCNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367443 ZGEVWVNKGKWDPM-UHFFFAOYSA-N 494.657 4.213 0 40 JIAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 512095030 MTMUBWGAYWEHAK-QHCPKHFHSA-N 492.583 4.130 0 40 JIAB CCn1c(=O)n(CC)c2cc(CN3CCC(Nc4ncnc5sc(C)cc45)CC3)ccc21 585294445 FQOUQNCSPBIXGD-UHFFFAOYSA-N 450.612 4.232 0 40 JIAB CCCn1cc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)cn1 643562416 SBEGYZCJDBICRN-UHFFFAOYSA-N 466.626 4.169 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C1 630973 KXBNWHVZUBKLCO-HOTGVXAUSA-N 454.514 4.302 0 40 JIAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)c1 1223048 DPKOIRWSBYWARI-XMMPIXPASA-N 470.554 4.445 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1)c1cccnc1 1354533 NPUABNYTTSHYKI-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)C[C@@H](C)N4C(C)=O)cs2)cc(OC)c1OC 1365586 VBNOAVICAFFFQA-CYBMUJFWSA-N 467.547 4.386 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2056100 UCNHHZDXZABKQZ-JKALPCAWSA-N 473.381 4.105 0 40 JIAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1 2096426 IDZGCRJCHQXFPW-WMVAVLGLSA-N 457.574 4.155 0 40 JIAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cc1OC 2361347 YOEVZCVCPGNYNH-UHFFFAOYSA-N 487.891 4.079 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2[C@@H](C)N2CCCCC2)cc1 2649430 DSLWZJWUVNXZTA-QGZVFWFLSA-N 495.605 4.282 0 40 JIAB COc1ccc(CNC(=O)CCCCn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1 2690219 QLPOVKGNCLCHRA-UHFFFAOYSA-N 466.563 4.044 0 40 JIAB COc1cc(/C=C2/N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OS(=O)(=O)c1ccccc1 3005146 BCOOQJNAPYXZML-XDHOZWIPSA-N 499.928 4.469 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2 3171280 HBJISVZICAMCJB-KRWDZBQOSA-N 497.038 4.249 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n3n2)cc1 3649211 WPXIDRGUQPHPHS-JWGURIENSA-N 465.575 4.342 0 40 JIAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3ccccc3CN(C)C)c(=O)n1C2 4237228 SZQRWAXRCSNXNH-PZJWPPBQSA-N 472.589 4.237 0 40 JIAB biogenic,in-vitro COC(=O)[C@@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C 5084779 HYLBJCWJBAFCRX-DQEYMECFSA-N 476.642 4.353 0 40 JIAB COc1ccccc1NC(=O)c1cc(I)ccc1I 8440094 RXDGUMDBMRXXGH-UHFFFAOYSA-N 479.055 4.157 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CCc4ccccc4)c3)nc2s1 8607260 XNKZGFAAXSLTSP-UHFFFAOYSA-N 476.558 4.203 0 40 JIAB O=c1/c(=C\c2cccnc2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 8637270 PAZFMCSORGMFAB-XPCGLTFESA-N 455.970 4.367 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1 9059793 LOOCEAQWIDKKLP-JWQCQUIFSA-N 469.541 4.403 0 40 JIAB Cc1nc(N2CCN(C(=O)c3cccs3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 9189995 URTQZHSVOXITEG-QGZVFWFLSA-N 466.994 4.375 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCCCC1 9194786 OVNMSFADKFWYIC-UHFFFAOYSA-N 471.348 4.024 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9245628 NWIRAZVPTLPJIX-MRXNPFEDSA-N 486.615 4.241 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1 9264850 AKGMIVZWIYUGDL-XLIONFOSSA-N 481.597 4.375 0 40 JIAB COc1cc(/C=C2\NC(=S)N(C)C2=O)c(Br)cc1OCc1ccccc1Cl 9295903 QQYUDEOAYJKORT-CHHVJCJISA-N 467.772 4.378 0 40 JIAB Cc1nc(NC(=O)COC(=O)c2cc(Br)c(Br)s2)sc1C 9337750 GIIOSMDKPBSGIR-UHFFFAOYSA-N 454.165 4.142 0 40 JIAB Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)CC1 9468417 MPYPDUXGXOEVIL-UHFFFAOYSA-N 476.042 4.176 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1C 9518979 WXOBNOJIEGPBIV-HNNXBMFYSA-N 463.969 4.003 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519450 YUYFJTRFSITIQP-UHFFFAOYSA-N 473.451 4.374 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5c(c4)OCCCO5)c(=O)c23)s1 9594878 LCEXHZGKGCMDLH-UHFFFAOYSA-N 453.545 4.295 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@@H]4C)cc2)n1 9873372 PAQALVACEALSRZ-JKSUJKDBSA-N 452.536 4.031 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9892407 LZGBULRDCYZERZ-XMMPIXPASA-N 473.529 4.460 0 40 JIAB O=C1C[C@H](N2CCC(CCc3ccc(Cl)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 9934078 SBQQLQBUPWDWBV-VWLOTQADSA-N 494.035 4.439 0 40 JIAB COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(Cl)c1OC 9990672 QOJMUPZQRJWGDR-ZZXKWVIFSA-N 471.937 4.263 0 40 JIAB COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 10042197 AXPZFEXIRQBHIU-UNOMPAQXSA-N 489.480 4.285 0 40 JIAB COc1cc(Cl)c(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1OC 11101064 TTXITEIEDFSDHD-UHFFFAOYSA-N 455.824 4.007 0 40 JIAB Cc1ccc(C)c(N2C(=O)C[C@H](Nc3ccc(C)c(S(=O)(=O)Nc4ccc(F)cc4)c3)C2=O)c1 12607739 BFXJZIJZRMHPBX-NRFANRHFSA-N 481.549 4.296 0 40 JIAB COCCSc1nc2sc3c(c2c(=O)n1CCc1ccc(OC)c(OC)c1)CCCC3 12815819 NBIGGUOQLZJQQJ-UHFFFAOYSA-N 460.621 4.335 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)s1 12884490 QAVIGGHEDUIXHJ-UHFFFAOYSA-N 466.629 4.267 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 12891905 NBJSKXYACAQPEW-UHFFFAOYSA-N 487.628 4.019 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3c(S)nnc3-c3ccc(C)cc3)n2)cc1OC 12907420 LHDDJWRIJJVNCR-UHFFFAOYSA-N 467.576 4.322 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 12923458 CVIIKNOXNIEJFF-UHFFFAOYSA-N 469.876 4.470 0 40 JIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1I 12973203 YSKIOBXRJCOIPP-SFHVURJKSA-N 478.330 4.228 0 40 JIAB Cc1ccc(CN2C[C@@H](C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)cc1 13013138 YWXIVXBTISWMPW-SFHVURJKSA-N 464.953 4.238 0 40 JIAB COc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cs1 13063592 MTHWJVGRNDIGCJ-UHFFFAOYSA-N 497.564 4.344 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)cc2)C[C@@H](C)O1 13109830 IVMUJWDYQLQXJZ-NSHGMRRFSA-N 499.658 4.114 0 40 JIAB COc1ccc(CCn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1OC 13505600 PLCFGCABNOFSDL-MUUNZHRXSA-N 498.631 4.153 0 40 JIAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(-c4ccc(Cl)cc4Cl)nc3c12 13592827 FQNSURWPLLCKEW-UHFFFAOYSA-N 459.381 4.392 0 40 JIAB CCOc1ccc(/C=c2\sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OCC 13645816 JQAVWIQHJHVFSF-ZDLGFXPLSA-N 462.358 4.470 0 40 JIAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 14091714 OSJOAUYTEPMNHY-UHFFFAOYSA-N 461.385 4.391 0 40 JIAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCN(Cc2ccccc2)CC1 14796375 HDMHNAYJGCWNFZ-SPHKWJJASA-N 451.655 4.124 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16007005 MGFLACISZZXVIX-NZCWTCFWSA-N 458.514 4.449 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2Cl)CC1 16681565 YHLLKXKPXADZMQ-UHFFFAOYSA-N 467.422 4.271 0 40 JIAB COc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)cc1S(=O)(=O)N1CCCC[C@@H]1C 16722486 OBKNYAMGRQKVSD-HNNXBMFYSA-N 478.640 4.410 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3nc(N)c4ccccc4n3)[C@H]2c2cccs2)cc1 18261733 FZZPZUUITGXPEF-MBSDFSHPSA-N 458.543 4.420 0 40 JIAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(COc2ccc(F)cc2)o1 18948175 JTUPMHNHISBKIM-UHFFFAOYSA-N 464.449 4.469 0 40 JIAB Cc1ccc(CN2CCN(C(=O)c3ccn(COc4cc(C)c(Cl)c(C)c4)n3)CC2)cc1 20028678 NVENATLUBPZWQK-UHFFFAOYSA-N 452.986 4.456 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20107793 ULUCREAWDXCGPX-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2cccc(Cl)c2)cc1 20494258 ZGRFKZHPXOBGBJ-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCCn1c(COC(=O)c2ccccc2NCc2ccco2)nc2cc(S(=O)(=O)N(C)C)ccc21 21994910 OAWGIULULIPWFS-UHFFFAOYSA-N 496.589 4.259 0 40 JIAB O=S(=O)(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)c1cccc(C(F)(F)F)c1 22095395 YYZFCHBRBZYGIC-UHFFFAOYSA-N 469.510 4.466 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1)c1ccc(F)cc1 22536718 ONIBRSPAYGEZSW-ROUUACIJSA-N 456.539 4.121 0 40 JIAB O=C1CCCN1Cc1ccc(-c2ccccc2CNS(=O)(=O)c2cc(F)cc(F)c2)cc1 22845206 JQFZSGLNLATRHH-UHFFFAOYSA-N 456.514 4.233 0 40 JIAB CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(C34CC5CC(CC(C5)C3)C4)cs2)CC1 22923376 NRVXAGMEZVPEKH-UHFFFAOYSA-N 489.689 4.117 0 40 JIAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2ccc3c(c2)OCCO3)cc1 23125668 XJPHFFHRLWXOGI-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)CC1 23175104 HLARJPPAPYIBNO-PZJWPPBQSA-N 497.690 4.183 0 40 JIAB CCOc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 23471897 MYZZLOZYKBCCNN-HNNXBMFYSA-N 471.823 4.140 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(CN2CCOCC2)cc1 23983760 UKYQRUICRCBVMB-UHFFFAOYSA-N 485.613 4.497 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1 23989519 OBZZUDSPVDICEE-VWLOTQADSA-N 478.520 4.341 0 40 JIAB CCc1sc(C(=O)N(C)CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1C 24601747 BOJSTYDFQSRCTM-UHFFFAOYSA-N 488.963 4.107 0 40 JIAB CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 24979243 CVMGQJFZAKOMHA-SFHVURJKSA-N 472.607 4.039 0 40 JIAB O=C(N[C@@H](NC(=S)Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)N1CCOCC1 28293895 QUSOCLNVRZQOJB-LLVKDONJSA-N 480.632 4.018 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-n3cccc3)n2-c2ccc(Cl)cc2)cc1 28534729 KTVSIEGPONZXOO-UHFFFAOYSA-N 453.955 4.129 0 40 JIAB CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCc1ccc(CN4CCc5ccccc54)cc1)(C3)C2 31819932 PJVMOHLOEJLTCB-JYQLYUNWSA-N 457.618 4.341 0 40 JIAB O=C(Cc1csc(-c2ccsc2)n1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32371337 QWEPNDFHIOAINH-UHFFFAOYSA-N 486.022 4.462 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32640928 VQFWSVRBOQXBJR-MSOLQXFVSA-N 469.401 4.172 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(COCc4ccccc4)cc3)C2)s1 32925083 RVGJTBNQTGLKLU-XMMPIXPASA-N 498.670 4.490 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2nc3ccccc3s2)CC1 33077526 ZGLXRPNOVGAWKH-UHFFFAOYSA-N 478.599 4.060 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 33720462 IIZZRZOLIDLEOZ-UHFFFAOYSA-N 497.013 4.328 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)C)cc2c1 35313501 AYPDJESBCKFOHJ-DEOSSOPVSA-N 450.535 4.074 0 40 JIAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(CCCOc2ccccc2Cl)c2ccccc12 39556626 HNKLRWKNKAJRQV-STZFKDTASA-N 498.004 4.337 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2CCC(C)C 49507652 CHAXZHNMKJRVPF-UHFFFAOYSA-N 480.608 4.133 0 40 JIAB CCN(CC)CCCNC(=O)C1CCN(C(=O)NCc2cccc(Oc3ccccc3)c2)CC1 58159750 QJSSXTMDKFHTMM-UHFFFAOYSA-N 466.626 4.249 0 40 JIAB COc1ccc(NC(=O)c2cc3sc4ccccc4c3s2)c(N2CCN(C(C)=O)CC2)n1 58215196 KDHXRXOFHAUAPU-UHFFFAOYSA-N 466.588 4.440 0 40 JIAB COC(=O)CC1=CC(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)=Nc2ccccc2N1 64869611 WCQXQWYVPPYQDM-CQSZACIVSA-N 453.520 4.121 0 40 JIAB Cc1cc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)ccc1Br 67208658 QOJBIHXRUONJDN-UHFFFAOYSA-N 488.345 4.421 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c(Cl)c1 67219500 HHOHSZNTOFXMOR-UHFFFAOYSA-N 483.933 4.459 0 40 JIAB CCN1CCN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(Cl)cc2)CC1 101386488 OXLDLDSPBZECBG-UHFFFAOYSA-N 460.361 4.343 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(Cl)c(S(=O)(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]12 102135219 IZGGHWYVXXEDJF-KFCMLPIASA-N 477.369 4.496 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1 102860387 IKJMCCXDGUWTDP-WWVRUBFXSA-N 478.655 4.164 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cccc(C)n3)c3ccccc3C2=O)c1 103006123 KNPSHYWLJZSLQX-QJOMJCCJSA-N 490.585 4.061 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 222640282 GHVDRNXNDMDWPB-QFIPXVFZSA-N 499.380 4.353 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C(C)C 223306716 OVKBPVWZGJNSRH-HNNXBMFYSA-N 454.539 4.049 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316374 ZYSNKFKKGYZEOA-VWLOTQADSA-N 466.965 4.252 0 40 JIAB C[C@H](C(=O)NCCc1ccc(F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780333 YCIVAEJSSKSMHK-GOSISDBHSA-N 456.539 4.131 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc2c(c1)OCO2 224027542 DYYYTAVEIVBCPJ-ZEQRLZLVSA-N 455.543 4.232 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224150091 FWGOPGIRAACCSH-MRXNPFEDSA-N 461.400 4.332 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 224322978 KGYFJIJRWPSRIX-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)c(OC)c1 224795931 LTFVNJZFHSZPNQ-DNQXCXABSA-N 457.559 4.462 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 224982568 RMVDASMIOIBMEU-UHFFFAOYSA-N 485.993 4.011 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1Cl 225149862 LUKHQALGZRWAFY-ZDUSSCGKSA-N 498.026 4.099 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)cc1NS(C)(=O)=O 225471026 ANKYBOYCLDXSTG-OALUTQOASA-N 474.633 4.009 0 40 JIAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)nc1 225498688 AQMZSLWUZXQCFR-JWQCQUIFSA-N 468.586 4.187 0 40 JIAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC2(CC1)C[C@H](Oc1ccccc1Cl)CO2 257247297 IYIPTLDUBHKPDO-NRFANRHFSA-N 451.954 4.428 0 40 JIAB Cc1nc(CC2CCN(C(=O)c3cnc(C(C)C)nc3)CC2)cc(Nc2ncc(C)s2)n1 257257711 KQUSLJZPUMCMBY-UHFFFAOYSA-N 451.600 4.302 0 40 JIAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC(Cc2cnc(-c3ncc[nH]3)cn2)CC1 257271763 MZRZJRFUONSIJU-UHFFFAOYSA-N 456.525 4.087 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](Cc3cn4ccnc4cn3)CC2)cc1NCc1ccncc1 257274286 NKJMYWNLHYIKRI-FQEVSTJZSA-N 470.577 4.230 0 40 JIAB COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)cc1 257290481 QDCRTVLOWNUJFD-IBGZPJMESA-N 468.517 4.149 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 408630350 SETKROPAAXBMPZ-UHFFFAOYSA-N 464.758 4.010 0 40 JIAB COc1ccc(Cl)cc1-c1nc(S/C(=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)n[nH]1 408633179 WWDFMHALMJNOEB-CLXYIWAZSA-N 483.937 4.233 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C(/Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408634990 WESKKOVHABHXPY-KTZOAPACSA-N 453.911 4.225 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408664969 ZAAPUIJNPBGUKE-VUEDXXQZSA-N 471.340 4.265 0 40 JIAB NC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704135 JZBINQOPAHJCKW-XMMPIXPASA-N 465.962 4.465 0 40 JIAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S1 408803073 KYNFTTMKGHFVMZ-UHFFFAOYSA-N 498.762 4.337 0 40 JIAB CN(Cc1ccccc1)C(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409002842 BLMQBXONIQAARY-UHFFFAOYSA-N 456.995 4.232 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409133753 RICCFSPWQCUKIT-ZDUSSCGKSA-N 484.858 4.292 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)n1C 409353879 TZORPNJFLRASEL-UHFFFAOYSA-N 477.384 4.204 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1Cl 409392274 QUUCEHQXIJIDSL-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@@H](O)COc2cccc(C(F)(F)F)c2)C1=O 512901651 JZUXFFBNVYGCID-XXBNENTESA-N 458.436 4.066 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)c3ccccc3)CC2)COc2ccccc2C1=O 643579563 GHHDQLYQOOENRV-UHFFFAOYSA-N 450.579 4.261 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccc(F)cc1F)CC2 643581504 IWTDAEWBVIRAHB-YKSBVNFPSA-N 493.639 4.173 0 40 JIAB CN1CCCCCCN(C(=O)c2cccnc2N)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583251 MJONTLVRZILMKN-QHCPKHFHSA-N 486.616 4.442 0 40 JIAB Cc1c(NC(=S)NC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C 941926 MNGWABRGMKGQCS-UHFFFAOYSA-N 456.980 4.479 0 40 JIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 983107 JTWNMEFTWFWIJP-UHFFFAOYSA-N 457.511 4.240 0 40 JIAB COc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(C)=O)c(C)s2)cc1OC 1365576 HKQBQOROFDNQOI-UHFFFAOYSA-N 451.548 4.226 0 40 JIAB CCn1c(SCc2cccc(F)c2)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 1391744 KFEULPDTSNVMQR-ZDUSSCGKSA-N 454.980 4.422 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3cccc(F)c3)CC(=O)N21 2108385 WXLFYVFWLFDABF-CUBQBAPOSA-N 483.543 4.243 0 40 JIAB biogenic CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2109241 WOMCBWAMDPTTPR-NIIFMQKASA-N 475.589 4.447 0 40 JIAB biogenic O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2 2496898 KTRQRVSUCRCSIM-UHFFFAOYSA-N 487.990 4.036 0 40 JIAB aggregator COc1ccccc1CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 2639574 OXWUPQMVWYXPQO-UHFFFAOYSA-N 469.950 4.108 0 40 JIAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)NC[C@H]1CCCO1 2665115 IYHUUVGUMVTHLP-QGZVFWFLSA-N 469.335 4.116 0 40 JIAB CCCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1 3441285 IFCMKDOORRNQOO-UHFFFAOYSA-N 450.626 4.393 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCC(C)CC3)cc2c1 6196791 FOGIOHFDPDHQPP-QHCPKHFHSA-N 450.587 4.240 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6198326 PFWGHMMVUYCIOK-XMMPIXPASA-N 460.557 4.086 0 40 JIAB COc1ccc(-c2noc(CCC(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)n2)cc1OC 8710108 NDCQLKKUDGKKIK-SFHVURJKSA-N 481.578 4.173 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 8719604 KSAILUUXDLVVTE-UHFFFAOYSA-N 495.439 4.295 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)cc1 9155657 FZYLFHUDVUNIPV-NDEPHWFRSA-N 485.540 4.074 0 40 JIAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C(=O)NC1CC1 9165626 ROFMLFPROCJJEN-JTQLQIEISA-N 491.780 4.272 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1)c1cccs1 9186034 RMUAQDMCXZWNHV-UHFFFAOYSA-N 477.995 4.291 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9222756 WQOIHEYBTMCKAZ-FQEVSTJZSA-N 473.558 4.043 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1 9236332 ICBKVLXTUMPFNZ-OALUTQOASA-N 488.411 4.318 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)cc1Cl 9256591 LNKSJYUNIIJWLV-AWEZNQCLSA-N 495.919 4.338 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c1 9365021 YABDBEOAPQGPEJ-UHFFFAOYSA-N 454.530 4.022 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N[C@@H]1CCCC[C@H]1C 9441108 XINKCBJKNYHVBI-AUUYWEPGSA-N 484.936 4.001 0 40 JIAB C[C@H]1CCC[C@H](NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)[C@@H]1C 9482941 QTDMETSYTYSLJN-JZXOWHBKSA-N 465.641 4.035 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N1CC(=O)Nc2ccccc21 9579428 PMKBQAPBAFQPMK-AWEZNQCLSA-N 483.981 4.311 0 40 JIAB COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccco2)cc1 9641292 OWPCYSZQPDOXJC-UHFFFAOYSA-N 484.530 4.285 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(F)cc4F)cc3C2=O)c1 9663523 ZWGOBEVIFCLLFT-UHFFFAOYSA-N 464.424 4.178 0 40 JIAB CCc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1 9707928 NNTKDLGXGXYPOD-UHFFFAOYSA-N 459.637 4.251 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)c(OC)c1 9738195 NOXPIHVVHQBOFA-UHFFFAOYSA-N 469.954 4.459 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2 9835836 UCQIALJTKKMROI-UHFFFAOYSA-N 471.970 4.023 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)COc2cc(C)ccc2C(C)C)CC1 9907986 PVYLWWMCFAINSN-UHFFFAOYSA-N 453.583 4.064 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@@H]4CCCC[C@H]4C)cc3)c(=S)[nH]c2c1 10274445 AKSLLWBSCXWJLN-FOIQADDNSA-N 465.575 4.202 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10335554 IZELVRDMECPTIC-UHFFFAOYSA-N 455.511 4.003 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)ccc1Br 10536914 NWORSPUKJNRSTL-RUZDIDTESA-N 492.373 4.386 0 40 JIAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10692142 SEOBKTCAFZTUKU-UHFFFAOYSA-N 485.433 4.202 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)N3CCC(NC(=O)c4ccccc4)CC3)C2)c2ccccc12 10782952 DUZYQZVXVYROJZ-JOCHJYFZSA-N 499.611 4.122 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)N2CCc3sccc3C2)c1 10885444 DEXQRJGRCJUGPL-UHFFFAOYSA-N 462.980 4.409 0 40 JIAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)/C=C\c2ccc3c(c2)OCO3)n1 11855604 JAOYYQLNCLUJPT-VURMDHGXSA-N 475.530 4.188 0 40 JIAB O=C(CSCC(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1)Nc1ccc(Cl)cc1 12262971 WDVOTLQOGZVNJT-UHFFFAOYSA-N 475.010 4.036 0 40 JIAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1cccnc1 12531967 LJFALTIDCVNLJS-FXAWDEMLSA-N 464.595 4.209 0 40 JIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 12598930 PPRVGGZLZAFMIP-QGZVFWFLSA-N 468.554 4.200 0 40 JIAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N[C@H]1CCSc2c(F)cccc21 12621747 CETWUXPPZXHFIQ-AWEZNQCLSA-N 461.609 4.199 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)ccc1Cl 12777313 KJPYWLKCXXCTBU-NRFANRHFSA-N 496.079 4.300 0 40 JIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 13116943 UHEQXBQJWPGOKI-WXVAWEFUSA-N 473.504 4.150 0 40 JIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21 13163846 RAIGXTLWKQHQOX-VWLOTQADSA-N 498.535 4.360 0 40 JIAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c(C)n1Cc1ccco1 13164127 HBCAURMNQRPJCL-UHFFFAOYSA-N 491.617 4.198 0 40 JIAB CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498780 ULFPLWXADIVGIG-HSZRJFAPSA-N 492.580 4.033 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cncnc2)c2ccc(F)cc2)cc1 13565074 DNNLTEPCUNMSDF-DEOSSOPVSA-N 462.525 4.461 0 40 JIAB Cn1c(SCc2ccccc2)nnc1[C@@H]1CCCN(CC(=O)Nc2ccc3c(c2)CCC3)C1 13565167 STIKSOOHBTVFJS-JOCHJYFZSA-N 461.635 4.414 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 13670404 AUPWXMLAXIIMLE-HHHXNRCGSA-N 465.663 4.355 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13671007 CUUZWVUVDGAWFX-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB O=C(c1cc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 14120112 WCCFANBMARJXQB-UHFFFAOYSA-N 450.951 4.063 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCOC2CCCCC2)ccc1C 15177245 QBYRSANBZRLAHC-UHFFFAOYSA-N 460.596 4.274 0 40 JIAB Cc1nc(-c2cccs2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccc(N(C)C)cc2)n1 15672540 LDCBVBQPMUKMEA-NNWRFLSQSA-N 461.635 4.187 0 40 JIAB biogenic,in-vitro CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc21 15781533 OYYXHUIJYXMCQH-UHFFFAOYSA-N 456.589 4.257 0 40 JIAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 16000193 UOMKNIOOXOCHDJ-YDLHNXBPSA-N 470.356 4.041 0 40 JIAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 16047595 JEEGZUASAIXHIA-UHFFFAOYSA-N 481.361 4.470 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3C(F)(F)F)co2)s1 16047785 RLWPPXVSZSRBEY-UHFFFAOYSA-N 485.465 4.370 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)cc1Cl 16384918 LCOPKNAORDTQOM-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4ccc(C)cc4C)c3=O)n2)cc1 17025904 YKAORCDJGPVAJA-UHFFFAOYSA-N 458.518 4.446 0 40 JIAB CC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1 18439439 UDWSVVAWRDVJBE-QGZVFWFLSA-N 458.543 4.411 0 40 JIAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868654 IIGFMHGDSSKOOE-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)ccc1Cl 20455330 QGBSZJDUKGITET-UHFFFAOYSA-N 494.997 4.198 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2)cc1 20458046 QOOWFJORXDPMTA-DEOSSOPVSA-N 450.560 4.084 0 40 JIAB COc1ccc2nc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1 21122982 PAQWQBDQLWLVFG-UHFFFAOYSA-N 450.486 4.084 0 40 JIAB O=C(c1ccc(Cn2cncn2)cc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 21896698 USWKHBGEKRYXOX-QPJJXVBHSA-N 452.514 4.458 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22429238 NJKPLUZILUHXJF-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CCN(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(Br)cc1 22536301 OACAALKFKZYRSU-QGZVFWFLSA-N 467.429 4.262 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(O[C@@H](C)CC)c2)cc1 22565714 WYVPCAVHZLKEAB-AWEZNQCLSA-N 458.609 4.214 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)N2CCOCC2)cc1 22687063 VJTIYTDASGEQHV-HXUWFJFHSA-N 482.650 4.418 0 40 JIAB COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1 22942524 BSYRJDDJGLPKTE-UHFFFAOYSA-N 469.807 4.112 0 40 JIAB CCc1ccc([C@H](CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(S)nc3c2)N(C)C)cc1 23236815 CFAUZPSWYWOXHL-DEOSSOPVSA-N 490.604 4.409 0 40 JIAB Cn1c(-c2ccncc2)nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S 23257436 XDYGRQMARCBIMZ-UHFFFAOYSA-N 456.619 4.378 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@@H]1c1ccc(F)cc1 25541285 RANFWEPYJRWPNM-LAUBAEHRSA-N 450.963 4.244 0 40 JIAB CN(c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 26114126 TUMJNLQQCRHVFK-WEVVVXLNSA-N 481.643 4.044 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116350 PFEHHROAGDXTDL-KRWDZBQOSA-N 489.663 4.364 0 40 JIAB COc1ccc(/C=C/c2nc3s/c(=C\c4ccc(OCc5ccccc5)cc4)c(=O)n3n2)cc1OC 27022559 FYEUWJCQSAHGNR-RXTDZXRGSA-N 497.576 4.465 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(c3ccccc3)CCCC2)c1 28611454 ITWYYFNKYNIJRN-UHFFFAOYSA-N 493.025 4.364 0 40 JIAB O=C(Nc1nc(-c2cccc(F)c2)cs1)c1sccc1S(=O)(=O)N1CCCCC1 29050169 RPQVUJQZWDMTDD-UHFFFAOYSA-N 451.570 4.438 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc2nsnc2c1 30948407 MNPJJPLAXMQOGU-UHFFFAOYSA-N 467.938 4.152 0 40 JIAB O=[S@](CCSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc(Cl)ccc1Cl 32935012 XPFQFZSJRCKDAQ-PMERELPUSA-N 483.446 4.311 0 40 JIAB O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Cl)Nc1ccccc1 33730478 JHNUHGIGSYCVFO-DEDYPNTBSA-N 499.976 4.016 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)C2=O)o1 33776602 HLOXEOOCIMWRQY-WOJGMQOQSA-N 453.432 4.002 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 33911241 FSRFOSZQIFSTDH-XUJYPJAKSA-N 493.563 4.466 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@]2(N[C@@H](Cc3ccccc3)[C@@]13C(=O)Nc1ccccc13)C(=O)Nc1ccccc12 35363855 CHSJOVNHEAYSQX-PNQKXDKOSA-N 499.570 4.438 0 40 JIAB biogenic O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Oc2ccccc2)cc1 38772332 OLWOPEKREJQBFP-UHFFFAOYSA-N 458.561 4.064 0 40 JIAB Cc1[nH]c2ccc(C(=O)N3CCC[C@H](NC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2c1C 40148939 ZWSUIHFRZACNLT-RTWAWAEBSA-N 482.625 4.153 0 40 JIAB Cc1noc(C2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)n1 40156406 REYBUTXFZDGQFU-UHFFFAOYSA-N 455.161 4.016 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 46086456 NPRORWLVQOCGTA-GOTSBHOMSA-N 452.595 4.029 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c1 57427903 ANEGUPNVMXRNBY-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC)c1 57523195 JBIOKRIPUPIJON-UHFFFAOYSA-N 451.504 4.070 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc2c1OCCO2 58160773 WGVZBOZVYOTYED-UHFFFAOYSA-N 459.546 4.041 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)N[C@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 58328567 FWLYSATVWAQMKT-HXUWFJFHSA-N 474.671 4.119 0 40 JIAB CN(Cc1ccccc1C(F)(F)F)C(=O)[C@@H]1CCN(c2cccc(Br)c2)C1=O 59370162 PVUQKXHQJNAENL-INIZCTEOSA-N 455.274 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)CCCCOc3cc(C)ccc3C)C2)cc1 60359358 CFKJPFMUMOUCJF-HSZRJFAPSA-N 472.651 4.378 0 40 JIAB COc1cccc(-n2nnc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2-c2ccncc2)c1 67261776 RSWKBDLHFBXGOZ-UHFFFAOYSA-N 453.424 4.287 0 40 JIAB Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)[C@H](C)Cn4cc(Cl)cn4)CC3)cc2n1 72341360 DLTKLEFCYJJDCM-GFCCVEGCSA-N 481.906 4.143 0 40 JIAB COc1cc(NC2=NC(=O)S/C2=C\c2cc3ccc(OC)cc3n(C)c2=O)cc(OC)c1 72400764 KKULDKYCFVXVKV-ZBKNUEDVSA-N 451.504 4.283 0 40 JIAB COC(=O)c1nc(NC(=O)Cc2ccc3c(c2)OCCCO3)sc1CCc1ccccc1 72405538 BDYWBUVGIIDYHB-UHFFFAOYSA-N 452.532 4.057 0 40 JIAB CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)C1 100699289 PYANQYISILBKSQ-ZBLYBZFDSA-N 497.661 4.365 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102862134 ZJEGTPIKQQCQIL-TZRRMPRUSA-N 456.498 4.223 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1ccc3ccccc3c1)CN2S(=O)(=O)c1ccccc1 222798269 BHJOGOBMKKUNOY-AREMUKBSSA-N 472.566 4.421 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)c(C)c1 222804039 JOLSPIWWSKGCRT-DEOSSOPVSA-N 482.602 4.475 0 40 JIAB O=C(NCc1cccc2ccccc12)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 222851457 HFDMZIFNUSKWEX-UHFFFAOYSA-N 499.636 4.276 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1CCCN1CCOCC1 223193156 XUSWODQHEFFBFS-ZEQRLZLVSA-N 453.656 4.083 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223560560 JIRCFHBFMXPIGR-DNQXCXABSA-N 469.570 4.227 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1 223917248 FAQGXANXZNYIPY-SFHVURJKSA-N 461.400 4.388 0 40 JIAB COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2OC)c1 224257975 KOBMOUADDGHYEM-UHFFFAOYSA-N 462.546 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)c3ccccc3)C2)cc1 225527037 IQMUZYVBGXCRFE-OAQYLSRUSA-N 462.571 4.265 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OC)c(OC)c1 225568216 NEXIKAPJMHZSEG-RUZDIDTESA-N 474.601 4.331 0 40 JIAB CCOc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225803360 AEDNKLYIBFJYGW-UHFFFAOYSA-N 473.363 4.297 0 40 JIAB CCOC(=O)[C@@H]1N[C@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@@]2(c2ccc(Cl)cc2)[C@H]1O 245227279 JHVVVRIMGLOIJA-BPJRBCGYSA-N 484.383 4.125 0 40 JIAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257302001 SAXWSEKYQAGQSM-PZPBNIOOSA-N 458.599 4.456 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(OC)cc3)C2)cc1Cl 260728450 BHEJGCUOPVSDGQ-WMZOPIPTSA-N 481.014 4.025 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(OC)cc3OC)S(C)(=O)=O)ccc21 408601687 BGSJTGBODDZGJX-UHFFFAOYSA-N 481.574 4.236 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 408604632 HLDBYDOZAZPDOC-UHFFFAOYSA-N 479.602 4.311 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)cc1 408646021 NHIYQGQZFMZDDV-UHFFFAOYSA-N 483.746 4.402 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 408701624 BFSZANNLDKDRFF-UHFFFAOYSA-N 464.587 4.322 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccccc1Cl 408822852 MNSUHHQWHKRJPE-LJJBLSSYSA-N 497.016 4.239 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409140136 DWTJFOPCJKAVMR-GOSISDBHSA-N 451.596 4.445 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(Br)c1O 409176178 JNMSTWQTFCERJF-RQZCQDPDSA-N 491.363 4.455 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409273453 YFCDBXARICUJCE-UHFFFAOYSA-N 458.967 4.398 0 40 JIAB COc1ccc(C(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409328751 ALAFCFNJVILBNC-OAQYLSRUSA-N 452.580 4.234 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409359044 VNPLPDOSROJFEB-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 409364326 XGNCTIRDZCOCHR-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2F)cc1Cl 409389695 IJPICYOVPYCVPX-UHFFFAOYSA-N 494.947 4.499 0 40 JIAB COc1cc(Cn2nnnc2C2(NCCc3c[nH]c4ccccc34)CCCCC2)cc(OC)c1OC 575443444 ANHGZUBUNPMHLS-UHFFFAOYSA-N 490.608 4.220 0 40 JIAB O=C(c1cncc(C(=O)N2CCc3[nH]c4ccccc4c3C2)c1)N1CCc2[nH]c3ccccc3c2C1 612150005 NGOVLVNZOUMJPZ-UHFFFAOYSA-N 475.552 4.441 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccnn3C)CC2)C1 643574050 ZITGGQZXWBKXNO-UHFFFAOYSA-N 452.643 4.406 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 642311 UOWOBNDMJVQZOO-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c(C)c1 885020 ZZCFSWNKIVIZTL-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc([C@@H]4CCCN(C(=O)CCc5ccccc5)C4)[nH]c32)cc1 1334425 VDQVPBSMPPIUDY-JOCHJYFZSA-N 498.631 4.199 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1 1338807 FJCBJHLPUKFFRA-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1 1380709 ODAXLWOIOUJFPV-UHFFFAOYSA-N 495.649 4.170 0 40 JIAB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2404071 ZJTDXKMLRLJNAF-JOCHJYFZSA-N 455.561 4.386 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 6301528 VKOJBXMUAKLYQJ-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB Cc1c(N2C(=O)[C@H](C)S[C@@H]2c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 8716651 IKJYSAAPNBHLPQ-LHSJRXKWSA-N 458.381 4.414 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCCc3c[nH]c4ccccc34)nnc2N2CCCCC2)cc1 8721242 WBGPXXXDLKFFDD-UHFFFAOYSA-N 474.634 4.498 0 40 JIAB CC[C@H](c1nnc(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)n1Cc1ccccc1)N(C)C 8723675 QBHDIZKZJZNFKN-BHDDXSALSA-N 455.672 4.470 0 40 JIAB COc1cccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3OC)n2N)c2ccccc2)c1 8861970 NZMXNHBYFJSGMD-OAQYLSRUSA-N 461.547 4.148 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cccc(Cl)c1Cl 9227439 BTCSJNURHMMWIA-UHFFFAOYSA-N 498.432 4.414 0 40 JIAB COc1ccc(OC)c([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1 9382165 FNMMLVKRAYTFQD-QHCPKHFHSA-N 479.558 4.067 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9518853 YSTJFAJMANODFW-UHFFFAOYSA-N 465.553 4.352 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4Cl)n3N)n[nH]2)cc1 9540938 GGIXRHTZZIHMIG-UHFFFAOYSA-N 490.376 4.095 0 40 JIAB CCn1c(SCC(=O)c2oc3ccccc3c2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9608319 UGSSRKAOAXCIQG-UHFFFAOYSA-N 499.614 4.107 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9663270 ZEXNQFZNSRPTTH-UHFFFAOYSA-N 474.561 4.028 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9689803 HORUJIZDKKBDDG-UHFFFAOYSA-N 477.542 4.076 0 40 JIAB C[C@@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9779734 NJCUHPHJHOVARM-OAHLLOKOSA-N 458.547 4.060 0 40 JIAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9865681 OPMUWRXONJPLNY-UHFFFAOYSA-N 467.934 4.116 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4cccs4)n[nH]3)n2)c(OC)c1 9949979 BIHIMEVVNZWNDL-UHFFFAOYSA-N 459.578 4.405 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(OC(F)F)c(OC)c2)c1 9955287 MEHOKIVKMWRYPA-UHFFFAOYSA-N 486.537 4.367 0 40 JIAB CSc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974460 ASNKCWILUBPIEF-CQSZACIVSA-N 469.426 4.210 0 40 JIAB COc1ccccc1C(=O)N[C@H](C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)C(C)C 9996195 XAKHBQFQAFVSGM-QHCPKHFHSA-N 461.566 4.073 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccccc1C 10060023 PCSOEBABROMTLC-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 10448633 VOLLUUIQHNXTMD-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(OC)c1 10672603 MOUUDLHVGRXMSP-UHFFFAOYSA-N 458.363 4.497 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(N3C[C@@H](C)C[C@H](C)C3)n2Cc2ccco2)cc1 11427179 BBPMHKUIJIGVBZ-IRXDYDNUSA-N 467.595 4.335 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)cc3)c(=S)[nH]c2c1 12414119 ZBSDGVCWSUJXLC-VWKPWSFCSA-N 479.602 4.448 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(-c3n[nH]c(=S)n3Cc3ccccc3)cc2)cc1 12508151 QSRDKVCCGYADLV-UHFFFAOYSA-N 452.561 4.465 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(OC)cc1 12635153 AUWCUUNSDOUCFX-QFIPXVFZSA-N 450.514 4.317 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2)c1 12714135 FVKNUGDWGTYLPL-SANMLTNESA-N 485.588 4.438 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 12758106 FFPGNOUGNXWZGZ-QFIPXVFZSA-N 493.025 4.122 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 12763823 PFQQSATYQWVYMU-UHFFFAOYSA-N 480.583 4.368 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 12783259 VKWVWSZBTZQBFX-FQEVSTJZSA-N 470.385 4.295 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 12789716 AKIIRCDPEGNOCR-FQEVSTJZSA-N 480.590 4.201 0 40 JIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 13002268 LLIXADGAOQTSOR-HXUWFJFHSA-N 482.433 4.001 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)n2)cc1OC 13112463 RKKDMEBIDPOMQH-UHFFFAOYSA-N 473.860 4.300 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506708 JPMBTVKCTJWTKL-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2cccs2)oc1NCc1cccnc1 13687240 NWJWQODTGLZFGW-UHFFFAOYSA-N 455.517 4.014 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@@H](C)C(=O)Nc3cccnc3Cl)c2C)cc1 14672246 YZZWJHSGRQZKFT-DXRVJIQQSA-N 452.942 4.489 0 40 JIAB CCN(CC)Cc1ccc(CNC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 15565564 LHUBVRVJPGLTGS-UHFFFAOYSA-N 495.645 4.292 0 40 JIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 15567370 QXKNCJNIEFWZLN-UHFFFAOYSA-N 477.329 4.216 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 18120261 BFMSMHRGUKVFKZ-NXCFDTQHSA-N 472.541 4.136 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc(Br)c1 18145636 JVVAFQXYEQIXAM-NJDAHSKKSA-N 465.303 4.206 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)CC1 19204415 AQQDNKZXAOLAPI-UHFFFAOYSA-N 463.365 4.072 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc2c1CC[C@@H](C)C2 19816454 IBOGLMGPKQBEHW-CQSZACIVSA-N 454.552 4.456 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19818251 CDIFPJJIZKWOCQ-FCHUYYIVSA-N 465.550 4.215 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 20021914 JWWDXVIQAKQRLO-DEOSSOPVSA-N 464.587 4.046 0 40 JIAB NC(=O)Nc1cccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1 20917468 QQWJZTKQFITLHX-UHFFFAOYSA-N 450.489 4.003 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OC 21148607 LAWCEPXYQBBJAO-RUZDIDTESA-N 465.550 4.206 0 40 JIAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCc1cccnc1 22111503 SVESDOMCPXHDPF-UHFFFAOYSA-N 499.394 4.491 0 40 JIAB CCCNC(=O)CSc1nnc(S[C@@H](C)c2nnc(-c3ccc(OC)cc3)o2)s1 22132106 KPCJIFOZQSCPQZ-NSHDSACASA-N 451.599 4.068 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1 22271353 MQSRQMDNWYNQLI-DEOSSOPVSA-N 452.576 4.230 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccccc2C)cc1 22430124 KLQHDGVZKHEHKA-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB NS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cs1 24751021 GREJWNTVTHNWKX-MRXNPFEDSA-N 459.980 4.092 0 40 JIAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)CC1 25018557 QDNQWFRKNXHBMS-UHFFFAOYSA-N 467.562 4.132 0 40 JIAB Cc1nc(-c2ccco2)nc2sc(C(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)c(C)c12 26111352 QPNGYKCNFDYKQX-SFHVURJKSA-N 462.531 4.064 0 40 JIAB COc1ccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccc(OC)c(OC)c2)cc1 28534700 QSXPJSVLHDJCSE-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)ccc21 30256807 VBLGBBOJPJKNCU-DEOSSOPVSA-N 473.504 4.270 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1 30858338 XXCUKBOEZNUDFV-HSZRJFAPSA-N 487.419 4.429 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cn(-c2ccccc2C(F)(F)F)nn1 32941906 WRLYXRLMYSKMMG-UHFFFAOYSA-N 465.435 4.468 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1)CC2 32970866 LRBMIWGGGWDBPV-HHHXNRCGSA-N 487.556 4.409 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2ccccc2)cc1 33628277 WFJCSZRDNBTZFG-UHFFFAOYSA-N 458.543 4.380 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 33734162 OYDSWPPEPFBRKC-UHFFFAOYSA-N 457.481 4.486 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2CC)nc1O 35378015 WCLUCHAMSUSCHC-CQSZACIVSA-N 451.552 4.274 0 40 JIAB COc1cccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc3c(c2=O)CCN(Cc2ccccc2)C3)c1 35456504 GJGXUVBNBCKOTG-UHFFFAOYSA-N 498.558 4.255 0 40 JIAB CC(C)c1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 41253386 CPLOKVBCHLBXAO-UHFFFAOYSA-N 464.997 4.426 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O 57493390 WYZAEOJWWLIRTO-UHFFFAOYSA-N 451.523 4.424 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)cc1 61997750 XBZFWBUPXLINMY-BAAZAXTHSA-N 477.564 4.318 0 40 JIAB biogenic CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817185 GBNYMEQRHIGCKX-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(C)ccc3C)n(Cc3ccc(F)cc3)c(=O)c21 64817386 SSLYTXGTLIDZGW-UHFFFAOYSA-N 479.581 4.456 0 40 JIAB CCOc1ccccc1N1CCN(c2ccc(SCC(=O)Nc3cccc(C)c3)nn2)CC1 67246013 WWFXOMBPDGEJQF-UHFFFAOYSA-N 463.607 4.241 0 40 JIAB C[C@@H](CCC(O)(Cl)Cl)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 68569382 USXNWTLURUZXKT-UALDWKQQSA-N 463.486 4.488 0 40 JIAB CCc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)c4c(ccc(OC)c4OC)[C@@H]23)cc1 69701101 IMLPNHGSBMFBAD-SANMLTNESA-N 466.497 4.073 0 40 JIAB CCOC(=O)C[C@H](c1ccc(-c2cc(Cl)ccc2Cl)o1)c1oc(CO)cc(=O)c1O 71279376 GGHWFYCEFRPNKV-CQSZACIVSA-N 453.274 4.490 0 40 JIAB Cc1n[nH]c(S(=O)(=O)Nc2ccccc2)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 72329894 HUASLEMQSILHQC-UHFFFAOYSA-N 462.531 4.350 0 40 JIAB O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCc1ccc2c(c1)OCO2 85876043 AZYCSFUTJVCWCL-UHFFFAOYSA-N 492.535 4.010 0 40 JIAB biogenic COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114947 XQNXQXPWLVKZPE-KRWDZBQOSA-N 460.438 4.329 0 40 JIAB biogenic Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 101467633 DAKLRVIWORURDB-ORYQWCPZSA-N 480.948 4.287 0 40 JIAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 102582308 VOAATXQGIKKVPP-IRXDYDNUSA-N 472.538 4.235 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1OC 108897491 WLIASRLROWGXHZ-JJDSTIRJSA-N 458.580 4.059 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N[C@H](C)c2ccccc2)cc1OC 217490421 WPXPFHOBBZLPDV-QGZVFWFLSA-N 484.574 4.096 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 222688332 KECHIXSHBKICKX-UHFFFAOYSA-N 496.585 4.227 0 40 JIAB C[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223262856 PKBXUBXHVKTYTL-LLVKDONJSA-N 471.391 4.305 0 40 JIAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 223548551 MRKNVDZPUHUENK-UHFFFAOYSA-N 487.021 4.230 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223807399 XTQJWBFJERTBNB-QHCPKHFHSA-N 498.023 4.440 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223870096 MPDYPAHVFBEYAS-PKTZIBPZSA-N 456.527 4.453 0 40 JIAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@@H](C)C(=O)NC1CCCCC1 224697486 CWYCDVHDXOAZFE-NRFANRHFSA-N 489.616 4.237 0 40 JIAB Cc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(C)c1 224760143 NAMWTJCXVIKZFS-ZDUSSCGKSA-N 450.973 4.100 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 225301687 CAMJKVRYIHEHBP-HSZRJFAPSA-N 468.594 4.339 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225363268 IRDFZMNAJRERDC-MOPGFXCFSA-N 473.573 4.141 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccc(C)c3)CC2)cc1 225500494 VNXQCZUDNFNKIA-AREMUKBSSA-N 478.614 4.310 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1OC 225662648 APBFWQNKDHROLS-QNGOZBTKSA-N 494.544 4.180 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2C)cc1 225803040 NJUAABUWSRZXIE-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCc4ccccc4C3)n2)o1 225915837 JYTIJLJBUTYFOW-UHFFFAOYSA-N 489.630 4.369 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@H](C(=O)O)[C@]12C 253617351 TYJGMEXGUFXJFA-IFVZQFSXSA-N 476.610 4.425 0 40 JIAB Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2ccccc2Cn2ccnc2)c1 257310344 UERZNYHTXALTCN-IZZNHLLZSA-N 456.590 4.426 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21 257320739 VYJHPANMCHAGGC-SPAWWWTRSA-N 451.519 4.173 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C(C)C)c(OC)cc3C)C2)cc1 260934974 NUJQXMWGJDNPSZ-UXHICEINSA-N 488.650 4.414 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C)c2C)CC1 408554589 CNQCUYBWSODXLH-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3OC)CC2)cc1Cl 408595549 SEENOFOWUKTAMA-UHFFFAOYSA-N 466.987 4.095 0 40 JIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)O)o1 408634870 XKVJUFKYKKVXCV-PXNMLYILSA-N 464.883 4.339 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 409001414 IGTZWPBYKJYTEH-HSZRJFAPSA-N 476.529 4.371 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409136601 RXUNKACJJIKYJR-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB O=C(Cn1nc(COc2ccccc2)oc1=S)Nc1ccc(I)cc1 409170363 VNQNSHQLLXBMGZ-UHFFFAOYSA-N 467.288 4.028 0 40 JIAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2cc(Cl)ccc2Cl)c(=S)n1C 409172625 DSDARYWDVDGKJB-UHFFFAOYSA-N 464.378 4.135 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C1=O 409203156 WKOIQFLBNVUYIM-XSFVSMFZSA-N 469.515 4.294 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409206543 KTIJTSHYVLCLQR-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)o2)cc1 409215055 ZLPDHBQIZCJTFE-YBFXNURJSA-N 457.504 4.359 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409303502 HFDOFTYOGRRJFQ-PMACEKPBSA-N 484.291 4.318 0 40 JIAB Cc1nc(CC(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)cs1 643557957 BOJQLKPGRAXHQA-UHFFFAOYSA-N 455.624 4.376 0 40 JIAB CCc1ccc(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)cc1 643562503 XMVLEDVCMFDVDM-NOZRDPDXSA-N 470.635 4.496 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)O)ccc21 2037940783 PBTRKLQQTSQTCO-QHCPKHFHSA-N 459.631 4.443 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c(C)c1 624182 YCSUIBFGBIFMHQ-UHFFFAOYSA-N 496.600 4.317 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 892113 YZALMWBIWYYIJU-UHFFFAOYSA-N 499.662 4.179 0 40 JIAB Cc1cccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913513 DPOANPRQICCEKL-UHFFFAOYSA-N 476.583 4.232 0 40 JIAB Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)cc(C)c1Cl 1100661 HJWIGFFJVXTCDL-HNNXBMFYSA-N 462.999 4.433 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@H](C(C)C)OC3 1307973 VYMODJNACFGHQN-QGZVFWFLSA-N 458.605 4.063 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1327431 MCKIYBKKXSEOQT-UHFFFAOYSA-N 457.530 4.457 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 1376173 AJZWGTDNKIXHPO-MHZLTWQESA-N 498.587 4.196 0 40 JIAB COC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C 2305876 QMCITVZUKDNFOF-ZDUSSCGKSA-N 454.577 4.108 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 2653378 XBFJDKZWMMBVMN-UHFFFAOYSA-N 484.585 4.244 0 40 JIAB CCOc1ccc2nc(SCC(=O)N(C3CCCCC3)[C@@H]3CCS(=O)(=O)C3)sc2c1 3448707 CEAIXQDOZZQZEL-MRXNPFEDSA-N 468.666 4.136 0 40 JIAB CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977766 CBGUOGMQLZIXBE-TYUFNTDUSA-N 466.977 4.103 0 40 JIAB in-vitro CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3Cl)cs2)cc1 8850462 UQQDFWVIPBVUQF-UHFFFAOYSA-N 489.022 4.345 0 40 JIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)Cc2ccc(Cl)s2)C1=O 9076906 OCEPMFJSMFNCOI-NRFANRHFSA-N 451.951 4.137 0 40 JIAB CC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 9198123 ZJFCOBPZJHOAIA-HNNXBMFYSA-N 469.954 4.231 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1 9236234 VNDDOHGLVCQKSK-SFTDATJTSA-N 489.532 4.269 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)n3C)cc2C1 9255876 ZTXKNMYZLBWAMW-QWHCGFSZSA-N 482.635 4.347 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(I)cc3)C2=O)cc1 9259053 CQJWRKAULYVVNF-MHWRWJLKSA-N 478.311 4.275 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2-c2ccncc2)cc1C 9378770 VVEAOOSDOTUHOU-UHFFFAOYSA-N 486.601 4.485 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1OC 9415384 OSKVLLBRWLWPCU-UHFFFAOYSA-N 463.563 4.465 0 40 JIAB CC[C@H](C)n1c(SCC(=O)NC2CCCC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 9508503 XMOIFJHPAXVBFX-KRWDZBQOSA-N 493.699 4.098 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2NC1=O 9508775 KVINVNMDNNAWCK-HNNXBMFYSA-N 467.572 4.197 0 40 JIAB Cc1cccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1C 9519792 MVRDXHVDFMDDMO-UHFFFAOYSA-N 481.618 4.073 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCCc1c[nH]c2ccccc12 9594465 QDBOXKDBVKOFSN-HXUWFJFHSA-N 474.424 4.141 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9594545 QIFTXDAASBTQPA-LJQANCHMSA-N 460.559 4.188 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2CC(C)C)cc1 9615077 COPKQLBWDMWKHF-UHFFFAOYSA-N 453.568 4.299 0 40 JIAB CCCn1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1cccc(C)c1 9647220 JVYBREAWVDEXNG-UHFFFAOYSA-N 465.623 4.436 0 40 JIAB O=C(N[C@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9671463 OHPCRPMWECPUNU-IBGZPJMESA-N 468.556 4.183 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 9715688 MRCZWGRGQSLBRT-UHFFFAOYSA-N 494.598 4.186 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)sc2C)cc1 9797184 JMRZPZCYDGKJCE-SHACYNPGSA-N 470.595 4.202 0 40 JIAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCN(CC)CC3)c2c1 9834732 MDNYPAYYPGVHEE-UHFFFAOYSA-N 453.608 4.225 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2C)c(C)n1Cc1ccc2c(c1)OCO2 9867169 URVXYIROZXKHOB-UHFFFAOYSA-N 461.547 4.047 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(CC(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 9869107 BATQKFXFXKQACT-UHFFFAOYSA-N 457.574 4.272 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)Cc2ccccc2)cc1C 10301626 CTOYCVZBGUDQEQ-UHFFFAOYSA-N 498.601 4.241 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)c(C)c1 10314403 RAWTUKUWPNPVMA-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 11221375 QIOMNLVRESSHRR-UHFFFAOYSA-N 458.490 4.067 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2C[C@@H]2CCCO2)cc1Cl 12495160 RWHYCEZHOLYCFC-FQEVSTJZSA-N 486.041 4.440 0 40 JIAB O=C(Nc1nc(-c2cccs2)cs1)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 12551957 AYFODQKFAROVKV-UHFFFAOYSA-N 497.583 4.094 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 12568993 POFVQUVTBFTYOQ-RCZVLFRGSA-N 477.517 4.306 0 40 JIAB COc1ccc([C@H](NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c2nccn2C)cc1 12582235 MOFIKKWTNMKJCS-DEOSSOPVSA-N 476.533 4.141 0 40 JIAB CN(C)[C@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccco1 12584874 YBMPLZQHCGUAIS-LJQANCHMSA-N 482.389 4.420 0 40 JIAB CCOc1ccccc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 12897869 AQYAEVPGTASBFM-HHHXNRCGSA-N 455.514 4.203 0 40 JIAB O=C(CN1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1)Nc1ccccc1C(F)(F)F 12934080 YGOARSLGVJSBBQ-UHFFFAOYSA-N 481.902 4.105 0 40 JIAB COc1cc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)ccc1OC(F)F 12980217 BQLSSIQEFBGWJJ-UHFFFAOYSA-N 459.518 4.378 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 13011097 BOBAWQPVUWZEBE-AREMUKBSSA-N 452.558 4.261 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3C)CC2)cc1 13031857 LUUJNBHHLUIGKQ-KRWDZBQOSA-N 464.031 4.107 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3OC)n2C2CCCCC2)NC(=O)N[C@@H]1C 13057861 BFIRFFPZDTUXEW-OAHLLOKOSA-N 485.610 4.070 0 40 JIAB C[C@H](NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(Cl)c1 13058085 CKRZJGZZIUZXAA-ZDUSSCGKSA-N 461.315 4.407 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 13099871 RNNNTUQYRAGSCD-DEOSSOPVSA-N 493.976 4.220 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495741 PWKVOKHXKAYGPD-UNMCSNQZSA-N 478.622 4.217 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506050 OQPVVZYKLLWISV-DEOSSOPVSA-N 495.601 4.303 0 40 JIAB COc1ccc(-c2n[nH]c(NC(=O)Cc3c(C)c4cc5c(cc4oc3=O)OC(C)(C)CC5)n2)cc1 13552794 LLGZSAKRFKTPOQ-UHFFFAOYSA-N 474.517 4.180 0 40 JIAB Cc1c(CCC(=O)N(C)CC(=O)N(C)C)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13627027 DFXLXEHEHSNIQB-UHFFFAOYSA-N 464.493 4.133 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 13632570 MOBSVVYVUFMCBI-UHFFFAOYSA-N 452.532 4.082 0 40 JIAB C[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13668417 SWMYFHJSTLHICF-HNNXBMFYSA-N 467.429 4.390 0 40 JIAB CC(C)(C)SCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13680184 LRQRKNMIQRASPS-OAHLLOKOSA-N 467.484 4.183 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(N(C)Cc3cnn(Cc4ccccc4)c3)c2c1C 14124046 HGTDZJPKXTZORX-UHFFFAOYSA-N 462.623 4.022 0 40 JIAB COc1ccc([C@H](CNc2ncnc3sc4c(c23)CCCC4)N2CCOCC2)cc1OC 14251366 YUZYHGMQKHSCIF-SFHVURJKSA-N 454.596 4.073 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)OC)c2C)c2ccccc2)cc1 14411893 JUWLVZWDYSKQSO-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB O=C(O)c1ccc(CN2Cc3[nH]cnc3C[C@H]2c2nc(-c3ccc(F)c(Cl)c3)no2)cc1 15707255 MXCISPKJCZPIMV-IBGZPJMESA-N 453.861 4.250 0 40 JIAB biogenic,in-vitro CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(OC)cc4)c3)nc2s1 15771928 AKTVCDJBCXIKPI-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB CN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 16188192 SLLVHYFMAGDHEN-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB O=C(NC1CCCCCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 16844702 CMZPEGPLKRJMLK-UHFFFAOYSA-N 479.643 4.241 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18192908 ZTEOPLWWROPHFW-RQTOMXEWSA-N 474.513 4.072 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20010313 GKGOYGUCXHRPAQ-HXUWFJFHSA-N 452.576 4.072 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20020532 ASVIHDMSDBEBLH-LJQANCHMSA-N 480.586 4.093 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 20482847 MZXKYVJJINJSPQ-MHZLTWQESA-N 489.641 4.001 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1 21579859 VVXOLAXQSQZCIG-UHFFFAOYSA-N 463.965 4.492 0 40 JIAB Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22997916 YXVFSBCWLOGRTD-HXUWFJFHSA-N 488.009 4.153 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)c2)cc1 23385050 QFHAYLFURYOXLS-VWLOTQADSA-N 464.587 4.382 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(C)C3)cc1 25686138 RVBDYYQUISNGHY-RTBURBONSA-N 492.645 4.427 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCN(c2ccccc2)CC1 28208813 KTAOQMJRSRIYPU-UHFFFAOYSA-N 489.641 4.110 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 33937081 KKDKNCYWJLNQPH-RPWUZVMVSA-N 472.593 4.156 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 33937220 XXCJCELGZPZZEU-WIOPSUGQSA-N 490.608 4.097 0 40 JIAB O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 36630105 GHPHKFSEMFKEHM-GFCCVEGCSA-N 491.353 4.036 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 38771597 GLFAKSKTCJJICZ-MRXNPFEDSA-N 483.005 4.297 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1cc(F)ccc1OC 39986381 NHOHLWKZFOQREY-UHFFFAOYSA-N 468.856 4.156 0 40 JIAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 44802925 HWVWKJOKOVCJAU-UHFFFAOYSA-N 496.441 4.492 0 40 JIAB C[C@H](NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 57270846 XNHHEPOHEWUETJ-FQEVSTJZSA-N 463.603 4.177 0 40 JIAB COc1ccc(-c2noc([C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)n2)cc1OC 57354845 JCFRQZPZZKDLRY-FQEVSTJZSA-N 455.470 4.334 0 40 JIAB COc1cc(/C=C/C(=O)NCCCC(=O)O)cc(Br)c1OCc1ccccc1F 62715627 HHIXWFAOLQCUBA-CMDGGOBGSA-N 466.303 4.170 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)c1 67218241 ZDAXNZJTSIJHMK-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB CCOc1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O 67289253 QGTRVPQTLBMIJM-UHFFFAOYSA-N 495.333 4.365 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301263 JSLZMTANCYTOFT-UHFFFAOYSA-N 479.886 4.373 0 40 JIAB CN(C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)c1cccc(Cl)c1 71326938 IZSLZQDMXNCLKW-UHFFFAOYSA-N 487.943 4.469 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 95100959 IHMYPKRKEWWHOR-DEOSSOPVSA-N 467.997 4.466 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 101343364 OVMJXVKKJLYODX-XDZXDJIYSA-N 494.547 4.411 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)NC(=O)NC5CCCC5)(C4)C2)C3)cc1C 101920459 JUAXHALCJFLMFA-KDGKYOGISA-N 452.595 4.453 0 40 JIAB O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 103994089 HVDDELDQJZUQLJ-FHWLQOOXSA-N 488.581 4.404 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(C(C)C)cc1Br 222385061 DAASBGFDTMJQNS-QGZVFWFLSA-N 461.400 4.423 0 40 JIAB COc1ccc(C(=O)N2CCc3cc(Br)ccc32)cc1S(=O)(=O)N1CCCCCC1 222925898 OLFGAFHOBQFPHU-UHFFFAOYSA-N 493.423 4.225 0 40 JIAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223064765 XCBKFOYKSFAUSE-HHHXNRCGSA-N 458.602 4.412 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1 223196312 SWVLMJPWVCIKGM-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 223515595 JDBAEIXVQMNEFI-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2C)c1 223946134 RYTXWMICUXLMHV-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 224703140 RIVYNJACYTVHLL-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O 224723029 JNYMRXXOXXMAHB-INIZCTEOSA-N 494.439 4.170 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)C1CCN(Cc2ccc(Br)cc2)CC1 225007104 OXOAVVYMGXVUFI-UHFFFAOYSA-N 458.400 4.136 0 40 JIAB Fc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(C(F)(F)F)n2)cc1 225949419 PVNOZKFRJHIWPM-UHFFFAOYSA-N 490.530 4.448 0 40 JIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCCC2)n1 225992158 DSPDRNOTODEJEO-UHFFFAOYSA-N 480.682 4.102 0 40 JIAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2F)C1)N1CCOCC1 257263836 LRSAXPIKKQJAOY-RUZDIDTESA-N 474.960 4.029 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc3ccccc3c2)cc1 408584687 TULIMWHKLMMVFW-KRWDZBQOSA-N 454.548 4.102 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 408631000 YYEUUKCXWBMMKJ-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1 408650086 AMZGIFWWOQJMDH-KRWDZBQOSA-N 473.367 4.109 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 408659698 MROXZNLOIKANOC-TZIWHRDSSA-N 488.540 4.261 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408662315 XTSYWLAZVQVPLJ-HDICACEKSA-N 471.340 4.493 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1 408663906 PNQBILWGTRJZGS-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)cc1C 408665215 OQMNFQDPYQSJSL-MVPFYTHOSA-N 474.557 4.188 0 40 JIAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)c2cc(Br)ccc21 409125871 AHJBHWSBGYWKML-SOFYXZRVSA-N 451.342 4.269 0 40 JIAB CO[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCCn3cccn3)c2)C1 585274359 JQIFQOYWGHVPLC-AREMUKBSSA-N 486.012 4.302 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 821114 LRZHLEZUNJFVJC-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc(C(C)=O)c1C 869800 JPTLHVZKLHZRHL-UHFFFAOYSA-N 457.474 4.169 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 914031 WZODESAERXSPRT-UHFFFAOYSA-N 490.581 4.057 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 918074 OIBGSRKLJUEVDP-UHFFFAOYSA-N 466.559 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1 950440 HSNDEROUJLOXBB-IBGZPJMESA-N 497.491 4.419 0 40 JIAB CCOc1ccc(C(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 1377538 WMGKIPNVYNFJEW-UHFFFAOYSA-N 462.502 4.380 0 40 JIAB CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 2423578 XTODNLQZUQXZFF-HNNXBMFYSA-N 461.943 4.448 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)o2)cc1 2723501 GUCAFOMTDBIKAV-UHFFFAOYSA-N 492.557 4.208 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)cc1 3505172 VDDGKFICLHANHU-UHFFFAOYSA-N 459.546 4.066 0 40 JIAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)N1CCc2ccccc21 3544816 PVDWIMHRKIKUHG-GOSISDBHSA-N 485.613 4.330 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cnc2ccccc2c1 6134565 HMVNDLCLGBDNJT-RUZDIDTESA-N 497.603 4.067 0 40 JIAB CSCC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2[nH]1 6152458 LWKAXWSNODNUGA-QFIPXVFZSA-N 486.663 4.352 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 8424462 WQUHMQWAWKHDAH-POEBIKTISA-N 490.606 4.022 0 40 JIAB CCOc1c(Cl)cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OC 8880671 CMKWIBZPGHOWDN-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1OC 8923013 KNBDSVPHJIQHFT-SANMLTNESA-N 465.933 4.407 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9159100 WGXGKZWGDJWQDR-LPHOPBHVSA-N 453.963 4.079 0 40 JIAB CCCCCc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9199166 OGXDMPBIPZNGNL-HNNXBMFYSA-N 460.003 4.435 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)nnc2N2CCOCC2)c1 9208848 TYXRJAJAOFSBTB-LJQANCHMSA-N 495.674 4.422 0 40 JIAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)n1 9302566 RGDWPHDPZBVPDT-JTQLQIEISA-N 485.422 4.187 0 40 JIAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Sc3nc4ccccc4[nH]3)cc2)C1=O 9349307 BBLCDNHJVJGTJD-VWLOTQADSA-N 471.542 4.120 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3cccs3)scc12 9381533 PVCCIWQFWMXITE-UHFFFAOYSA-N 457.508 4.006 0 40 JIAB Cn1c(S[C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)nnc1-c1ccccc1 9442010 PPJYMFDGDVDOIH-OAQYLSRUSA-N 450.589 4.294 0 40 JIAB O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)NCc1ccc(F)cc1 9599882 MAAXDVKUCLCYSX-UHFFFAOYSA-N 466.563 4.420 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1Cl 9667897 SSPVMLVSAWDSRZ-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)Cc1csc(-c2cccc(Br)c2)n1 9764524 QVMSFGZHJLNRPN-UHFFFAOYSA-N 462.344 4.351 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 9849848 PNXAACDWYHUSAS-UHFFFAOYSA-N 465.348 4.335 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1cccc(I)c1 9903450 PIYVUMQCENVXAQ-UHFFFAOYSA-N 478.311 4.344 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10328562 STYVOKRZWLIVOJ-UHFFFAOYSA-N 458.967 4.245 0 40 JIAB C[C@@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)N(c1nccs1)C1CCCCC1 10374172 GMAZWUXGIUMJHQ-MRXNPFEDSA-N 475.636 4.354 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 10440903 XFIGXVBAYHAUQP-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 10677781 MBIPOHVUTNZJLR-UHFFFAOYSA-N 480.634 4.028 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(C)c1 11021317 DNTWRGGRFZTLRU-UHFFFAOYSA-N 486.041 4.361 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCc4ccccc43)c12 11696240 VMGWGEWVCFXJHC-KRWDZBQOSA-N 478.599 4.031 0 40 JIAB CCCCN(Cn1nc(-c2cccs2)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1 12515170 MLQAEZSVDIBARN-SFHVURJKSA-N 462.666 4.378 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 12552375 OSLPIIZJPZAPJU-UHFFFAOYSA-N 466.559 4.229 0 40 JIAB O=C(CN[C@@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12569214 GHKOFNWCUNROIC-DEOSSOPVSA-N 487.622 4.380 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1C 12637587 KUMZXQGWMGJMKJ-CJAUYULYSA-N 456.594 4.195 0 40 JIAB CCc1ccccc1NC(=O)CN(CC(=O)Nc1ccccc1CC)S(=O)(=O)c1ccc(F)cc1 12767497 BAUMTBQGQUYBJQ-UHFFFAOYSA-N 497.592 4.219 0 40 JIAB COc1cc(C(=O)NC[C@@H](C(C)C)N2CCOCC2)cc(Br)c1OCc1ccccc1 12888986 AVVZIPRYGLTZPO-NRFANRHFSA-N 491.426 4.123 0 40 JIAB COCCn1c(SCCC(=O)N[C@H](C)c2ccccc2)nc2ccc(Br)cc2c1=O 12902106 JWJKOUIQJAVTIX-OAHLLOKOSA-N 490.423 4.165 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 12995612 WNWZAJOTEUJPRV-QGZVFWFLSA-N 496.814 4.311 0 40 JIAB C[C@@H](OC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)C(=O)NC1CCCC1 13038064 BCSOKZZLDFFSPA-OAHLLOKOSA-N 489.366 4.071 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495625 LUEYYIIJIPBNKZ-QHCPKHFHSA-N 458.522 4.211 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498926 DIGPMYPFNMYLOQ-AREMUKBSSA-N 488.636 4.486 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506442 DYDVAGOJWNGIIL-RUZDIDTESA-N 493.629 4.332 0 40 JIAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 13563617 ICIVDNVOXDDQQT-LAWREARLSA-N 460.611 4.422 0 40 JIAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1cc(Cl)ccc1Cl 13572363 GEBYJOJSPSNSIS-QWHCGFSZSA-N 468.431 4.231 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 13613125 FVNUREDDCKREGF-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 13632016 NECFGRBAECVVFL-UHFFFAOYSA-N 470.522 4.221 0 40 JIAB CN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)CC(=O)Nc1ccccc1C(F)(F)F 14134568 KGONJSLZGIMOQO-UHFFFAOYSA-N 469.463 4.445 0 40 JIAB COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 15958577 VNKCHUMFJCPYPJ-MAFNXUKGSA-N 468.594 4.328 0 40 JIAB biogenic,in-vitro Cc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 16846439 KCGDHSFJKNTKKQ-UHFFFAOYSA-N 455.517 4.327 0 40 JIAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 17886266 MMNSELSZPLPTQD-OKILXGFUSA-N 480.011 4.308 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(SC)cc2)CC1 20018248 ONVRVUBXRZEBTO-QGZVFWFLSA-N 462.637 4.004 0 40 JIAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(F)c(C(F)(F)F)c1 20021566 FDXZZXWOXMCHRQ-UHFFFAOYSA-N 462.465 4.105 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20024490 VTNUAHJFELYNJZ-INIZCTEOSA-N 467.429 4.290 0 40 JIAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]12 20466846 IKEBNTDUYDJHBQ-SDCRQWQISA-N 466.622 4.083 0 40 JIAB biogenic,in-vitro Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C2CCOCC2)c1 23271449 WHIRUZVJDHWPOE-UHFFFAOYSA-N 458.580 4.327 0 40 JIAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4nnc(-c5ccco5)o4)c23)C1 23989423 VRVMTJPSGAAJBM-ZDUSSCGKSA-N 469.592 4.443 0 40 JIAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(C)cc1 27018908 YECJHNNDWNLJES-QHCPKHFHSA-N 473.529 4.155 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 30754398 ZOBJLDPXTOREDG-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c(Cl)c1 32125160 RWMRLAIVLMVLPD-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB O=C(Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1)Nc1ccc2c(c1)OCCO2 33068300 XAHYYHUGLIVNGM-UHFFFAOYSA-N 478.892 4.342 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C)c1 33705040 SEDOMJXBYZCMEI-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)C1=COCCO1 35681640 YPLMJCKXJJKBRS-IFELYBPESA-N 458.514 4.241 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)c1ccc2c(c1)OCCO2 36685831 IIXBILVFRXHJMI-UHFFFAOYSA-N 488.569 4.164 0 40 JIAB O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccc2c(c1)OCO2 39393057 KUEAQTSBHSCVSW-UHFFFAOYSA-N 453.467 4.361 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3csc(-c4ccc(F)cc4)n3)n2c1 40023479 LKHFYCWMYYVBDD-UHFFFAOYSA-N 477.612 4.315 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 57504716 AVANIUWNBRVYFD-UHFFFAOYSA-N 463.515 4.114 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2cccc(C)c2C)c1=O 64791428 XZAYXOBMTHIGER-UHFFFAOYSA-N 472.520 4.344 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)cc1OC 67261297 RVRAUKKFJUZAMP-HNNXBMFYSA-N 463.925 4.491 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291565 UHNPETDDEPISNF-SFHVURJKSA-N 480.609 4.109 0 40 JIAB O=C(CCc1ccc(F)cc1)Nc1ccc(N2N=C(c3ccco3)[C@]3(CCCNC3)C2=O)cc1 95101117 MENPCZMQAJGBCI-AREMUKBSSA-N 460.509 4.111 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 101727422 BXNCWHIJVVODIN-CRNSPECLSA-N 484.552 4.453 0 40 JIAB COc1cccc(Cc2cnc(NC(=O)[C@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)s2)c1 102831791 YLHDJVSJKMONOE-ACRUOGEOSA-N 467.591 4.047 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 108521410 XVMJVXLULUFIIB-OLKYXYMISA-N 468.534 4.349 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(OC(C)C)cc1)S(C)(=O)=O 113965421 UTELWLYPBHIQRX-UHFFFAOYSA-N 453.004 4.298 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c1I 222906869 JOKUTCSKXGSZEM-SJORKVTESA-N 454.381 4.260 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1 223196115 LZMKFKDDQFHDCP-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 223644685 DKODVXLBBJOCTR-XMMPIXPASA-N 477.605 4.095 0 40 JIAB COc1cccc(OCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2OC)c1 224257736 YQPISZPHKDGCSL-UHFFFAOYSA-N 450.510 4.384 0 40 JIAB CCc1ccccc1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224661454 SWQDDDKSTALZOD-UHFFFAOYSA-N 451.592 4.420 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cc(C)cc(C)c2)cc1 225026168 VUNYHDHZGFMJTH-UHFFFAOYSA-N 495.626 4.359 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550192 AEINDSNBYSYATK-GOSISDBHSA-N 490.025 4.006 0 40 JIAB CN(c1cc(C(=O)NCCCNc2ccnc3cc(Cl)ccc23)ccc1Cl)S(C)(=O)=O 225972137 YSQCOEQULHERMR-UHFFFAOYSA-N 481.405 4.169 0 40 JIAB CN(Cc1ccccc1F)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 226002294 OANFPDSQZWNTCY-UHFFFAOYSA-N 460.958 4.329 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1 229663481 GFPWAQIHWBGSEM-PPSLNNBKSA-N 493.563 4.018 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)Cc2ccccc2)cc1OC 408614020 XHVUOFPKVDPLGY-OAQYLSRUSA-N 496.629 4.032 0 40 JIAB Cc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 408620649 QAQACJIFNCVHTH-FQEVSTJZSA-N 454.567 4.467 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408652825 DAIDYDHRBRNYBW-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 408654374 BKJDVCWMHYLCTG-XMCHAPAWSA-N 454.910 4.061 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408673434 WVQWYQGNFGMBPK-HUVFLSCGSA-N 486.568 4.226 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3)cc2)c(OC)c1 408695471 QDXLDUPVSSMGCY-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 409056673 HTSFDNCPCKDVAQ-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCNCC4)cc3OC)ncc2Cl)c1 575444839 WHNGDASBOVAXGW-UHFFFAOYSA-N 480.956 4.209 0 40 JIAB Cc1cc(=O)nc(-c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccccc3)cc2)[nH]1 589473439 RUWHTYHNVZWINL-PMVMPFDFSA-N 456.546 4.157 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(F)c(Cl)c3)CCO2)C1=O 643555769 BNLJCMULDNOVBE-SANMLTNESA-N 488.987 4.344 0 40 JIAB O=C(O)CCN1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849887 BOJCBJOPQAHDRL-QGZVFWFLSA-N 456.543 4.053 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)n1 671098 CDTWDIQYFMOTSS-UHFFFAOYSA-N 451.335 4.453 0 40 JIAB CCn1ncc(CNC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2)c1C 920009 PGRGZCAOGVUBBX-UHFFFAOYSA-N 495.527 4.113 0 40 JIAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 2098633 NODIPXZRMXTNTH-WNCULLNHSA-N 475.589 4.450 0 40 JIAB biogenic CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CCC4)cc1 2232992 VGTKXAZMSBTFHU-UHFFFAOYSA-N 493.972 4.197 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 2653398 LQKHQBSBFAUYKN-LBPRGKRZSA-N 451.306 4.068 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 2908957 ZSENSBJAONBQGY-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB C[C@@H](NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 3350468 RDDQWUXCFMLKES-QGZVFWFLSA-N 455.543 4.003 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1C 3413228 YGHXEGAKHDZAFN-UHFFFAOYSA-N 475.574 4.485 0 40 JIAB Cc1cc2nnc(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2ccccc12 3444932 LSSZNEWMRGJCMW-KRWDZBQOSA-N 495.630 4.095 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 3501991 UQLSILIXUKDERM-UHFFFAOYSA-N 463.534 4.001 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2n1 6191145 WQYNEZPOLSZUAV-UHFFFAOYSA-N 481.357 4.090 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCC(C)C)c1 6442684 OWBRCQORCXCKHS-UHFFFAOYSA-N 465.619 4.183 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CC 8666099 ZTDQLHZPCSQBJA-UHFFFAOYSA-N 457.328 4.396 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1nnc([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 8690156 OPZXUEIGPNYNBQ-IBGZPJMESA-N 457.552 4.160 0 40 JIAB aggregator CC(C)OC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1 8717886 NHVCFMJLEKETBI-MRXNPFEDSA-N 482.606 4.208 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8818877 CYMQXEJLWJMSSR-JDAOLRGGSA-N 464.974 4.117 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3OC)cs2)c1 8851155 DNVUOCXBIDGYDP-UHFFFAOYSA-N 457.577 4.381 0 40 JIAB O=S(=O)(c1ccc(-c2ccc(/C=C/c3ccc4cccc(O)c4n3)o2)cc1)N1CCOCC1 8982424 GPFAFDPFPITYGX-CMDGGOBGSA-N 462.527 4.392 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9236251 UHQPBAFCSFSCEZ-SFTDATJTSA-N 489.532 4.269 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2cc(Br)ccc21)c1ccccc1 9287153 MEBZVGCDIBXIKY-UHFFFAOYSA-N 469.722 4.451 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccc(F)cc2)cc1 9392275 ICEZTWJZTNXXTE-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ncnc2sc(-c3ccccc3)c(C)c12 9591243 JSXJZJSMXMUIQK-IBGZPJMESA-N 481.647 4.476 0 40 JIAB CN(C)CCn1c2c(c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc1=O)CCCC2 9747438 OBGSCGRBPRITKU-UHFFFAOYSA-N 488.963 4.087 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Sc1nnc(Nc2ccc(OC)cc2)s1 10786800 KRFCSLXFDBLNLA-OAHLLOKOSA-N 485.635 4.430 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccs2)C(C)C)cc1 11516073 XYHWIUPZMMYJGP-NRFANRHFSA-N 460.577 4.491 0 40 JIAB CCCCc1ccc(NC(=O)CN(Cc2ccc(OC)cc2)S(=O)(=O)c2cccnc2)cc1 11696065 OKWPCUFBWDCIAF-UHFFFAOYSA-N 467.591 4.262 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1cc(-c2cccs2)nn1-c1nc(O)c2c(n1)CCC2 11855760 JTMHSFXVPLXTKF-UHFFFAOYSA-N 467.938 4.499 0 40 JIAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)C1 11866406 IMWMUPXTXHAHKK-PZJWPPBQSA-N 468.557 4.109 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)OCc3cc(=O)n4cc(Br)ccc4n3)o2)cc1C 12266572 HFXLZEJPYLMUCZ-UHFFFAOYSA-N 482.334 4.405 0 40 JIAB O=C(NCCOCC(F)(F)C(F)F)C(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12 12360227 YGEXBMIOKWWFPN-UHFFFAOYSA-N 454.395 4.045 0 40 JIAB C[C@@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 12374083 FOVYZAQSKHDWJR-CQSZACIVSA-N 476.408 4.041 0 40 JIAB O=C(c1ccc2c(c1)OCO2)N1CCN(Cn2c3c(n(-c4ccccc4)c2=S)CCCC3)CC1 12522778 CDWXGGZLCUILNR-UHFFFAOYSA-N 476.602 4.031 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2[C@@H]2CCCC[C@@H]2C)cc1 12566712 LMCQMAISIVVNIB-MAUKXSAKSA-N 459.616 4.421 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCCCO2)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12686046 AXRDFRIRUQGDMY-HWKANZROSA-N 467.875 4.277 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)c1 12690761 DIAIHLCNODGXJC-UHFFFAOYSA-N 454.486 4.079 0 40 JIAB Cc1cc(C)n(-c2nnc(S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)n2N)n1 12767062 KFNCZELNJARCRR-IBGZPJMESA-N 467.986 4.228 0 40 JIAB COc1cc(C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cc(OC)c1OCc1ccccc1 12799636 PUPVGMXKONPBHN-XMMPIXPASA-N 476.573 4.086 0 40 JIAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1 12887652 DROJOGMMZLHURQ-OTGIWPJISA-N 496.611 4.149 0 40 JIAB biogenic COc1cccc([C@H](CNC(=O)c2csc(-c3cccc(OC)c3OC)n2)N2CCCC2)c1 12921253 RJOPSJAUPUWJEJ-NRFANRHFSA-N 467.591 4.403 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13023509 UQMIRQKOSOSVLF-HHHXNRCGSA-N 496.615 4.394 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(C4CCCCC4)c3=S)CC2)c(C)c1 13073627 WIWFHTPTOQORNS-UHFFFAOYSA-N 477.700 4.117 0 40 JIAB CC(C)CC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083627 WGMNKYCMXFUESZ-CYBMUJFWSA-N 463.369 4.034 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)c(OC)c1 13503793 KVYIMHRYGCOOKW-VWLOTQADSA-N 480.588 4.246 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)no1 13505797 LKVJLNMDNZRLJD-RUZDIDTESA-N 493.539 4.069 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13585147 UTCKOAWDDBGAQH-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB Cc1cc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 13681767 VFPMKOORZROVRT-QHCPKHFHSA-N 450.560 4.348 0 40 JIAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccncc2)C4)cc1 13721749 ORBYJOSYWWBZRS-UHFFFAOYSA-N 458.470 4.427 0 40 JIAB biogenic COc1ccc(CCC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13942585 PQXZWOIEXUPBTC-SFHVURJKSA-N 450.564 4.255 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)ccc2Cl)C1 15321480 UVRKRWGOJLIVDI-AWEZNQCLSA-N 494.404 4.247 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C)cc3Cl)ncc2S1(=O)=O 15731773 OMKKEKWMAREGSS-UHFFFAOYSA-N 474.995 4.365 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 16682349 DJKHDNPIDXNIOM-FOOJEKODSA-N 474.626 4.404 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(O)cc1O 18320302 AVOKPOKWQNOGCV-QFIPXVFZSA-N 461.499 4.166 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20006302 SLLAFIPWDLXOMY-OAQYLSRUSA-N 488.993 4.276 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20676084 NCJHGUGLNJMGTR-XZOQPEGZSA-N 465.550 4.359 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C 21272959 GSTPZMAUVOBBOJ-UHFFFAOYSA-N 494.683 4.184 0 40 JIAB Oc1nc(CN2CCN(c3ccccc3F)CC2)nc2c(Br)cc(Br)cc12 21822725 WQPNJDNWGZKXAF-UHFFFAOYSA-N 496.178 4.322 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 22321432 GWNCLSGZYSFFMZ-RUZDIDTESA-N 464.587 4.393 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 22428851 OLNPYBWOXQLGBQ-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22429240 NJKPLUZILUHXJF-IBGZPJMESA-N 468.575 4.085 0 40 JIAB O=S(=O)(NC[C@@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1 22907166 AXUBNAIRXVEUCB-FQEVSTJZSA-N 461.381 4.120 0 40 JIAB COc1ccc(OCCN2CCN(CCC(=O)Nc3c(Cl)cccc3Cl)CC2)cc1 22935009 XDVCTTGHJBKXIV-UHFFFAOYSA-N 452.382 4.027 0 40 JIAB CC(C)[C@@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc2c(c1)OCCCO2 23076323 XPWDFBBCQKFJJQ-RUZDIDTESA-N 466.559 4.023 0 40 JIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N[C@H](c1ccccc1F)c1nccn1C 23491101 UEMHHMMWSJZALD-LJQANCHMSA-N 473.430 4.292 0 40 JIAB O=C(COc1ccc(Br)cc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31585017 YDYQRWZNQMWOAK-CYBMUJFWSA-N 483.288 4.296 0 40 JIAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2)cc1 31698807 DFRPKAMSGKJQDI-AREMUKBSSA-N 462.615 4.443 0 40 JIAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 32808605 SHHJNYMEOXHXDO-RMKNXTFCSA-N 452.558 4.385 0 40 JIAB Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(F)cc3)cc(=O)n2c1 33026178 MIOMCTCKQOPQAN-UHFFFAOYSA-N 455.536 4.235 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)c(Cl)c1)c1ccccc1 33748539 QAXBPNYOXHWCFK-KRWDZBQOSA-N 450.988 4.161 0 40 JIAB C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 35396494 AZWIMXHDVVOOTM-JIURYPLNSA-N 474.354 4.381 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1 35436169 GNYWFUPPZALBRK-UHFFFAOYSA-N 471.604 4.120 0 40 JIAB COc1cccc(-c2cc3nc(SCC(=O)c4ccc(Cl)cc4)n(N)c(=O)c3s2)c1 36646166 YTYICZCCUACGRM-UHFFFAOYSA-N 457.964 4.476 0 40 JIAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cccc(Br)c1 38170878 JFRWORCRTASGKQ-UHFFFAOYSA-N 484.173 4.433 0 40 JIAB Cc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)cc1C 38487277 JYTGKGWLMQPULJ-UHFFFAOYSA-N 452.514 4.484 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](c3ccccc3)c3ccccc3C)C2)cc1 38755844 FPPFTJJJKKZMSB-BKMJKUGQSA-N 478.614 4.310 0 40 JIAB COc1ccc(-c2cn3c(C)c(C(=O)NCCn4nc(-c5cccs5)ccc4=O)sc3n2)cc1 48985009 SYNOGPQMVGOCRW-UHFFFAOYSA-N 491.598 4.095 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N(C)C3CCCCC3)cc2c1 57594896 XZNXONRZIUDLDX-RUZDIDTESA-N 490.583 4.455 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc(Cl)cc1F 67218957 IJJMNVIJDWBWAI-UHFFFAOYSA-N 499.289 4.298 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 100396784 FVXXWBXYTCBORZ-AJIIZAQNSA-N 462.933 4.006 0 40 JIAB C[C@H]1C=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]12 100744218 ZAKIKYBNFKWDDQ-ONTRVFCTSA-N 482.330 4.190 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3/C=C/c2ccccc2)cc1Cl 102810965 XXELECFFNYMHKC-MNDMWVCDSA-N 450.882 4.446 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 222552268 NSOQFVKLIDVGNU-PGRDOPGGSA-N 454.567 4.079 0 40 JIAB COc1ccccc1OC[C@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 223512429 WHNKRWFBNAWNDQ-IGCAKMCNSA-N 450.560 4.420 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223549001 VRAUTQCSAABCNU-DHIUTWEWSA-N 455.543 4.138 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(Cl)cc2)cc1 223739791 QMZFOJQZPRGRCT-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCSC2CCCC2)cc1)c1ccccc1F 223989233 CWVPJFPQWFJYDP-UHFFFAOYSA-N 450.601 4.198 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1OC 224002272 OYJOSFFPBNMQSF-UHFFFAOYSA-N 498.645 4.431 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1OC 225288819 AVAQQWJBVRWZSC-RPWUZVMVSA-N 479.606 4.235 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1OC 225292707 UFGNGKABJLGKPT-RPWUZVMVSA-N 493.633 4.409 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225607151 GRZYCIXZUGEMAF-JPYJTQIMSA-N 498.023 4.438 0 40 JIAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253612390 MQMDKPZWEWBJGP-AOQMLFQFSA-N 464.643 4.108 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253616906 GGNAEMSQXQYFTF-ILBGXUMGSA-N 488.592 4.116 0 40 JIAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257291033 QFHORGMXIPCPCE-RDPSFJRHSA-N 487.044 4.311 0 40 JIAB Cc1c(CCC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cnn1C 257308725 TXWKOFTZIFCSTE-BDYUSTAISA-N 488.632 4.006 0 40 JIAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3ccccn3)c2)cc1 257322387 WFTWRYFIIXYPFU-AREMUKBSSA-N 458.562 4.056 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1c2ccccc2C[C@H]1C 260731343 DWFWFCLSSADTMY-HXUWFJFHSA-N 476.598 4.493 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21 260773001 YICWEIKTADPOMQ-GCJKJVERSA-N 472.607 4.193 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408584883 WEQAVHCYYWJXTP-GOSISDBHSA-N 465.015 4.031 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 408589900 GJJCDDOVXMUWFY-UHFFFAOYSA-N 464.893 4.371 0 40 JIAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408614455 CKYYKLIDKBWIGI-HNNXBMFYSA-N 471.435 4.220 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)cc1 408616335 XTBZULCWEYNJNM-OAQYLSRUSA-N 471.557 4.315 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCCC1 408629780 HUIVRITXRABONK-UHFFFAOYSA-N 495.576 4.286 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408671242 TXILPXBYLXDDLX-LEOXJPRUSA-N 490.556 4.032 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3C)C(=O)[C@H]2C1 408672025 UWUOHOQTXQKYSR-PUHATCMVSA-N 486.568 4.416 0 40 JIAB COc1ccc(OC)c(NC(=O)C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1 409003032 QRSRDQMOFWDDQD-OAQYLSRUSA-N 454.548 4.061 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc12 409166368 DLUMPJSWYDPMHG-UHFFFAOYSA-N 459.575 4.041 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)cc1 409168902 NMPZJIFGWHHMEB-NRFANRHFSA-N 469.586 4.429 0 40 JIAB Cc1cc(COc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2Br)no1 620900852 RWSWKBDGQUTCRV-UHFFFAOYSA-N 456.340 4.070 0 40 JIAB Cc1cc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)nn1C 643584392 PFXCNPKKMPFFFC-NRFANRHFSA-N 454.615 4.310 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CCCC3 658332 DVLAGTZEHFESKA-UHFFFAOYSA-N 464.410 4.367 0 40 JIAB CC(=O)[C@H](CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O)Nc1ccc(O)c(C)c1 1101789 PRKHMIMRJNOSQV-NRFANRHFSA-N 456.498 4.353 0 40 JIAB COC(=O)c1ccccc1N(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 1702046 USSDDCCKQCXZHI-UHFFFAOYSA-N 455.532 4.194 0 40 JIAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2399458 HPWPTGYTHUXBDZ-QFIPXVFZSA-N 483.586 4.341 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 2628885 BDNVRIZPUDYGCQ-KRWDZBQOSA-N 474.513 4.153 0 40 JIAB COc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCc2ccccc21 2651669 BFNGYPWXVLBPAL-KRWDZBQOSA-N 497.544 4.404 0 40 JIAB CC(=O)c1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cc1 2653910 ZXSRZNSHHQAUQB-UHFFFAOYSA-N 479.396 4.325 0 40 JIAB O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2723435 OEGKZHICPGKSSX-UHFFFAOYSA-N 460.943 4.207 0 40 JIAB COc1cccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(Br)c2)c1 3223920 WTRCSTVHDSPMJX-UHFFFAOYSA-N 479.330 4.401 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1S(=O)(=O)N1CCCCC1 3270171 TUIXDWHLGRXQOA-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB Cn1nnnc1SCC(=O)NC[C@@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 3339184 KNLWXAXNIYRFGP-HNNXBMFYSA-N 461.378 4.039 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=S)NC(C)C)cc1 3368983 MKZQTANPMXOOII-UHFFFAOYSA-N 472.430 4.343 0 40 JIAB COc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656152 WEBIOEXTPTUPSF-HSZRJFAPSA-N 459.429 4.415 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1 4121748 DNKLFLSEZIZULX-VGOFMYFVSA-N 464.635 4.395 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)cc2c1 6408468 XSTMDLANGJUCHV-UHFFFAOYSA-N 482.612 4.294 0 40 JIAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1 8607716 XTBQDFQCRHCMPF-UHFFFAOYSA-N 459.527 4.244 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)o2)cc1S(=O)(=O)N1CCCCC1 8692820 HRVJGDHBXBYJLH-UHFFFAOYSA-N 478.621 4.012 0 40 JIAB COc1ccc2c(CCNC(=O)COc3cc4c(c5oc(=O)cc(C)c35)CCC(C)(C)O4)c[nH]c2c1 8765272 GWEKYJJDDVDLTG-UHFFFAOYSA-N 490.556 4.433 0 40 JIAB biogenic O=C(NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2)c1sc2ccccc2c1Cl 8766951 SLAGQBMGMHMMDS-INIZCTEOSA-N 456.951 4.419 0 40 JIAB CCOc1cc(CN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C2CC2)ccc1OC(F)F 8772405 YADCOQIQRUQQPA-UHFFFAOYSA-N 494.560 4.276 0 40 JIAB COc1ccc(CN(C)C(=O)NCCCCCCNC(=O)N(C)Cc2ccc(OC)cc2)cc1 9088307 FNOMVHVGMMNHLV-UHFFFAOYSA-N 470.614 4.247 0 40 JIAB COc1cc(/C=C/C(=O)N(C)Cc2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 9127895 WTKDKGNGSCELMT-BUHFOSPRSA-N 492.597 4.127 0 40 JIAB CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 9164920 HHGONLWMDXNZOF-UHFFFAOYSA-N 494.495 4.370 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 9203980 GCVCDFDDMGFKKC-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1F 9316860 VZCKZSPIKQWMAC-UHFFFAOYSA-N 465.912 4.194 0 40 JIAB O=C(N1CCOCC1)N1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1 9337866 YJERUQRFXRBSLE-ZHACJKMWSA-N 489.645 4.315 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)N3CCN(c4ncccn4)CC3)nc2c1 9368128 JMTLYTOWNVVLFL-UHFFFAOYSA-N 471.586 4.141 0 40 JIAB COc1cc(/C=C/C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)ccc1OCc1c(C)noc1C 9516423 BFRIADTZUKDQQK-UBUHUXGYSA-N 476.529 4.455 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519276 MGRAQPWANVTPOS-VGMNTSGFSA-N 475.980 4.360 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2)c1 9549664 ZNKVKXWKSKPLTE-LJQANCHMSA-N 470.529 4.389 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)sc2c1 9714733 DICYFSBWSCBVBY-UHFFFAOYSA-N 466.544 4.308 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)nnc1-c1ccncc1 9724574 NFCJWCOPSCZYNB-MRXNPFEDSA-N 466.617 4.470 0 40 JIAB O=C(CSc1nnc(-c2cccs2)o1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9951188 GXZLLSNHJZJXGY-UHFFFAOYSA-N 478.621 4.094 0 40 JIAB COc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 10219460 PAOUDKJOWAPTOP-UHFFFAOYSA-N 468.556 4.480 0 40 JIAB Cc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)c2c1 10272810 OOJUINSGVMPJCB-UHFFFAOYSA-N 455.514 4.332 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1 10330950 WNAOVSUSICZPDT-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 10333996 ORQHJNCQWVKUMI-LJQANCHMSA-N 471.623 4.159 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1 11612655 JPVRAVFHEOHOOS-KRWDZBQOSA-N 451.386 4.330 0 40 JIAB O=C(c1cccs1)[C@H]1[C@@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F 11990820 WCOQYTGEMKOZKA-JMSVASOKSA-N 454.417 4.036 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n3nc(Cc4ccccc4)nc3c3c4c(sc32)CCCC4)cc1 12409717 XRDQEWRFBQJGMW-UHFFFAOYSA-N 499.596 4.223 0 40 JIAB CCCCOc1ccc(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 12410712 NQELBDIIFYXORT-UHFFFAOYSA-N 466.969 4.027 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)c(OC)c1 12476693 YRHZVXAGBWTFPY-XMMPIXPASA-N 456.608 4.489 0 40 JIAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 12772583 DCDDHXWHHLJTTA-NRFANRHFSA-N 462.319 4.020 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(S(N)(=O)=O)c3)c3cnn(C(C)C)c3n2)s1 12946862 CJDZKMKRFUHZHL-UHFFFAOYSA-N 469.592 4.257 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c1C 12993887 XBQVSLONXXHKOL-HSZRJFAPSA-N 489.688 4.263 0 40 JIAB COc1cccc(/C=C(/C(=O)OCC(=O)Nc2nnc(-c3ccccc3)o2)c2ccccc2)c1 13075994 CMBRKXDBKMGUEK-CJLVFECKSA-N 455.470 4.468 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)/C=C/c2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1 13109499 ZHAXPSTXXAKVPQ-VAWYXSNFSA-N 476.602 4.166 0 40 JIAB Cc1c(Nc2ccc(CNC[C@@H]3CN(Cc4ccccc4)CCO3)cc2)c(=O)n(-c2ccccc2)n1C 13112538 CNNWRKHQHRQYGY-MUUNZHRXSA-N 497.643 4.219 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 13501241 VPZINSCFQRJJHR-UHFFFAOYSA-N 478.641 4.291 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506691 AEMFXQQEHJYLJI-JOCHJYFZSA-N 487.915 4.228 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 13562573 HHNAKBRVPDXYSG-VAMGGRTRSA-N 456.656 4.424 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccc(C(C)=O)c2)cn3C2CC2)CC1 13693249 PVFMNFGTUIXCDH-UHFFFAOYSA-N 476.552 4.072 0 40 JIAB CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)O[C@H](C)C2 14183394 TUYBRBHARHAMOR-GOSISDBHSA-N 498.645 4.327 0 40 JIAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnnn2-c2ccccc2)cc1 14608020 KUDJUFITFOPFLH-XMMPIXPASA-N 497.584 4.499 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc(N)nc(Nc4ccc(F)cc4)n3)c2C)cc1 14678147 YYJCNXUZUOQXHQ-OUKQBFOZSA-N 487.539 4.263 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCc2cccs2)c1 15788482 AGHLAVWWDYKLKK-UHFFFAOYSA-N 450.969 4.183 0 40 JIAB Cc1ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCCC5)cc4)CC3)nc2c1C 15882465 SGVYMMCOVFGBQC-UHFFFAOYSA-N 498.674 4.050 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@H](C(F)(F)F)C1 15924974 SRUYRLYXIAHAOC-WFASDCNBSA-N 467.351 4.102 0 40 JIAB CC(=O)Oc1ccc(C[C@H](C)[C@H](C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O 16953161 GWOKMFBQLPXPFD-IYBDPMFKSA-N 470.518 4.445 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1-c1ccc(F)cc1 19819236 JBENPCSIBSQKGR-UHFFFAOYSA-N 478.476 4.313 0 40 JIAB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1)(Nc1ncc(Cl)cc1Cl)C(F)(F)F 19944299 SCNOMIQGBPXJLC-HNNXBMFYSA-N 456.635 4.315 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(Br)cc2)cc1C 20015600 NXOUIWQBZKSJMU-MRXNPFEDSA-N 483.428 4.044 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 20021960 LODLIJGLMNANBQ-IBGZPJMESA-N 480.586 4.011 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 20036378 WBMRHCCHEWYTEV-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1cccc(Cl)c1 20045737 QHRWZSHSBBKOKZ-UHFFFAOYSA-N 455.001 4.005 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20676076 QYHILNYDZGZLPY-ZEQRLZLVSA-N 495.576 4.368 0 40 JIAB Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 21113799 IXHBFVMZRQSPJT-UHFFFAOYSA-N 473.924 4.125 0 40 JIAB O=C(OCC(=O)N1CCSc2ccccc21)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 21328580 FOKQEAYTPAPGQP-WOJBJXKFSA-N 464.587 4.064 0 40 JIAB COc1cc(C(=O)N[C@@H](C)c2ccccc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254343 XLDFFTLYLAMZPS-KRWDZBQOSA-N 486.565 4.300 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 22362924 MNCIYXKARFTCIH-QHCPKHFHSA-N 498.601 4.175 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 22534490 OWTLYJCCNAQOEZ-CLOONOSVSA-N 480.586 4.227 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)Nc4ccccc4Cl)CC3)cs2)cc1 22791881 SGNXPJNZQHYBFU-UHFFFAOYSA-N 498.052 4.042 0 40 JIAB COC(=O)c1c(NC(=O)Cn2cnc3scc(-c4ccc(OC)cc4)c3c2=O)sc2c1CCC2 22984466 KLGDJTWMQONWLP-UHFFFAOYSA-N 495.582 4.109 0 40 JIAB O=C(N[C@@H]1CCC[C@@H](C(F)(F)F)C1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 23387523 NHDOMRRFTCTDKM-HUUCEWRRSA-N 470.469 4.067 0 40 JIAB Cc1cc(C)n2c(CNC(=O)c3cc(-c4cccs4)nc4c3c(C)nn4-c3ccccc3)nnc2n1 24989135 SARJEEKZUBRERG-UHFFFAOYSA-N 494.584 4.442 0 40 JIAB O=C(NC1CC1)c1ccc(CN(Cc2cc3c(cc2Br)OCCO3)C2CC2)cc1 25184599 AVUVWVNTCOPOBK-UHFFFAOYSA-N 457.368 4.277 0 40 JIAB COc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)n2)cc1 28292787 UQBYMDLYEQWUSY-XMMPIXPASA-N 474.605 4.106 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C 29809217 PGIXESSYCJSMES-UHFFFAOYSA-N 452.971 4.072 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1cc(Cl)c2c(c1)OCCCO2 30516529 DGDGILCRWGERRE-UHFFFAOYSA-N 493.006 4.223 0 40 JIAB O=S(=O)(NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc(Br)s1 33326508 SVZKLPXLDQSHDO-CYBMUJFWSA-N 492.463 4.066 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2CC)cc1 33499242 JDLCZSYOXULOPQ-KRWDZBQOSA-N 495.605 4.005 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OC(C)C)c(Cl)c3)C2=O)o1 33705691 DHENECKZKSXXGC-NVNXTCNLSA-N 453.278 4.253 0 40 JIAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3c(Br)cccc23)CC1 33850762 VNJFOKWCLNZWKN-UHFFFAOYSA-N 483.435 4.481 0 40 JIAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C)cc2)c1 35372915 YMPDFZCDJVZLKC-UHFFFAOYSA-N 466.607 4.007 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1O 38204563 FITHVWVAWTVTKV-SXGWCWSVSA-N 450.310 4.408 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 38772412 KZHDIWXHWMILJJ-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1 40069392 XWUMSJXUVCETSL-UHFFFAOYSA-N 480.615 4.218 0 40 JIAB Cc1ccc(-c2nn(CN3CCC[C@@H](C(=O)Nc4ccc(Cl)cn4)C3)c(=S)n2C)cc1 40149221 SFYFKAQWKYRWJX-QGZVFWFLSA-N 457.003 4.283 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccccc2F)cc1)NC1CCCC1 44166239 PCTPEDIGIKKJQL-UHFFFAOYSA-N 452.555 4.092 0 40 JIAB CC(C)Oc1ccc(-c2noc(-c3nn(-c4cccc(Br)c4)ccc3=O)n2)cc1 49006408 NZIDYOJBHHRCMF-UHFFFAOYSA-N 453.296 4.499 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)OC)nc2ccsc2c1=O 57425366 BENQWEIOVGANIE-UHFFFAOYSA-N 451.957 4.039 0 40 JIAB CC(C)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426797 FXBUAACWNQDWQF-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB CN(CC(=O)Nc1ccc(Oc2cccc(Br)c2)nc1)S(=O)(=O)c1ccc(F)cc1 62591901 CXAQJUSJQLDPOE-UHFFFAOYSA-N 494.342 4.035 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)Nc1cccc(F)c1 67289138 MUZVCTXKQSIKHW-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB CC(C)[C@H](NC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 96231693 BNCVKNXJIAHNQN-DEOSSOPVSA-N 451.530 4.448 0 40 JIAB CCOc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1 100892533 XBTWABDCLNVVGW-FQEVSTJZSA-N 455.356 4.420 0 40 JIAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3C[C@]4(C)C[C@@H]3CC(C)(C)C4)c2=O)CC1 101363870 IIKSPZGJTMRCLP-RBTNQOKQSA-N 481.637 4.077 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)[C@@H]1C[C@@H]2CC[C@@H]1C2 195529292 IITFZHWEZVZAEG-JGPVLXDFSA-N 458.603 4.296 0 40 JIAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222886285 QAUPZBHYRNFYLT-IBGZPJMESA-N 494.563 4.128 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2 222964523 LHIMUSAVLWHWLT-SFHVURJKSA-N 458.599 4.124 0 40 JIAB C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCCC2 222972798 UQTKZJITEZTSAA-XDHUDOTRSA-N 470.635 4.267 0 40 JIAB COc1ccc2c(c1)CCC[C@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 223456236 TYEISMJJDFCKPF-LEYFIJQKSA-N 476.529 4.270 0 40 JIAB C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224030169 FIXZGYAUUJDSMY-NSHDSACASA-N 469.312 4.483 0 40 JIAB C[C@@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 224206955 LNFWLUGBKBPARS-QFBILLFUSA-N 469.434 4.455 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224795395 RZGJZOZFERVEOG-UHFFFAOYSA-N 488.993 4.108 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224796232 BGULYOLVTNTWGJ-QFIPXVFZSA-N 478.058 4.105 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(Br)c(Cl)c1 224868583 KKOOHRWHUPHAQA-UHFFFAOYSA-N 491.810 4.147 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225132211 OLNMDBBGTYIDBD-HHHXNRCGSA-N 474.601 4.411 0 40 JIAB CN(c1cccc(NC(=S)NCCCSCc2ccc(Cl)cc2)c1)S(C)(=O)=O 225609767 RDTABUAEBJBJIS-UHFFFAOYSA-N 458.074 4.346 0 40 JIAB C[C@]1(O)CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C[C@@H]1Oc1cccc(F)c1 257233635 GQBISEPKCWYFFN-AHWVRZQESA-N 450.510 4.461 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922494 GVIZBRCSNVPTMT-HTAPYJJXSA-N 474.623 4.005 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1cccc(F)c1 408635927 JSBADDJDBQHETL-UHFFFAOYSA-N 474.941 4.244 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(C)ccc2C)C1 408657249 OOCTZGXDBOEEAH-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1cccc2ccccc12 408659115 MAFCXCGYSKQAJW-SZPZYZBQSA-N 454.482 4.091 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408663127 LHULAACGKXUZLT-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)c(C)cc1Br 408664427 QTGRSCAXNAFEOQ-UHFFFAOYSA-N 465.319 4.496 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 408693343 PGDIKUAKBQFHTO-GOSISDBHSA-N 487.622 4.041 0 40 JIAB CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408835987 OXWPKTMHHWPXRC-QXHVWWCLSA-N 490.625 4.286 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCc1ccc(F)cc1 409065637 JWINQCUBVPIUGW-PVGUKEHMSA-N 459.495 4.401 0 40 JIAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)cc1 409168050 KXYFCIKMKRXJSB-UHFFFAOYSA-N 488.013 4.018 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)C(C)C)cc1 409173809 KLQVPTLLAUTEPV-AVRDEDQJSA-N 465.623 4.220 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409242152 MZLQMNIEUZGWNW-IBGZPJMESA-N 480.586 4.474 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccccc2)n1C 409351590 WXXXIGQBLFMSGH-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB CC1CCN([C@H](CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c2ccccc2)CC1 502904807 PBIIDWIKALESBO-RUZDIDTESA-N 484.604 4.139 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(C(=O)NC5CCCCC5)CC4)cc3C2=O)c1 520971140 DZCAZHGSPMXDPF-UHFFFAOYSA-N 487.600 4.405 0 40 JIAB O=C(N[C@H]1CCc2nc(-c3ccccc3)ncc2C1)c1nn(-c2ccc(F)cc2)c2c1CCC2 614409899 XCWWSYARDWHNRS-FQEVSTJZSA-N 453.521 4.244 0 40 JIAB COc1cccc(N(C)CCC(=O)N2CCN(C(C)C)CCCN(C(C)=O)c3cc(F)ccc3C2)c1 643557299 UYCGEAADMCVMLZ-UHFFFAOYSA-N 498.643 4.156 0 40 JIAB Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)oc2ccc(F)cc12 643557601 VANAIRKGKDIVPW-MHZLTWQESA-N 480.536 4.013 0 40 JIAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)N(CCO)Cc3ccccc3)ccc21 643583720 IMPGZYOTVXMFTF-UHFFFAOYSA-N 465.638 4.364 0 40 JIAB COCCOC(=O)N1CCC([C@H]2CCCCN2Cc2cc(OC)ccc2Br)CC1 2056226210 MXWUXIZSJLVPDL-OAQYLSRUSA-N 469.420 4.307 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccccc1 906612 IMTPBELQOIJERR-FQEVSTJZSA-N 497.665 4.272 0 40 JIAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCCC2)cc1 907089 KKXQHYHFNVFJGN-UHFFFAOYSA-N 484.651 4.080 0 40 JIAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC 918742 DKUFQJDGHHVLPA-UHFFFAOYSA-N 488.949 4.183 0 40 JIAB O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 1342230 GLEIYSWHCBMTKB-SFHVURJKSA-N 455.898 4.123 0 40 JIAB O=C(C[C@H]1C(=O)N(c2cccc(Cl)c2)C(=S)N1Cc1ccccn1)Nc1ccccc1 1442530 WZJYNRNJVPAKCR-FQEVSTJZSA-N 450.951 4.266 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 2122607 SBCZEMPXOCMTMA-HOFKKMOUSA-N 451.526 4.062 0 40 JIAB biogenic CCOc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@@H]2C 2227394 AQNIEKFTZKCKJE-QWXGXRTQSA-N 480.586 4.422 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cccc(OC(C)C)c2)n1N 2381679 VFKJSLDUZWEITG-UHFFFAOYSA-N 461.975 4.147 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 2651220 DKSFHECAITUVNW-JOCHJYFZSA-N 499.489 4.341 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3260264 HQPVFFRZZJIUCZ-FDDCHVKYSA-N 456.498 4.211 0 40 JIAB O=C(Nc1ccc(F)cc1Cl)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260698 AMKJARYAGKZMND-NRFANRHFSA-N 462.905 4.373 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4nc(C)cc(C)n4n3)cc2)cc1 3356659 MQPQTPFNRGOEBP-UHFFFAOYSA-N 476.562 4.123 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 6299004 SOQDHNHDWXRMHM-OAQYLSRUSA-N 496.677 4.241 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8584803 FOPHPECKRXBLJS-QHCPKHFHSA-N 450.535 4.006 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccccc2F)C(C(=O)Nc2cccnc2)=C(C)N3)c1 8589964 DQZYKTGPQQDNJS-HSZRJFAPSA-N 486.507 4.424 0 40 JIAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3cccs3)nc(C)n2)cc1OC 8622833 ISDGLDCGKIAUBU-SXLOBPIMSA-N 478.618 4.139 0 40 JIAB biogenic,in-vitro O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N[C@H](c1ccccc1)c1cccs1 8707349 ZVJFVIAZVJADIH-HSZRJFAPSA-N 491.642 4.163 0 40 JIAB O=C(CSc1nc(-c2ccncc2)n[nH]1)N1N=C(c2cccs2)C[C@H]1c1cccs1 8860897 VNEVOLKGHQSHME-HNNXBMFYSA-N 452.590 4.460 0 40 JIAB CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21 8920285 AAGMCJGBFIGVNF-JOCHJYFZSA-N 462.340 4.074 0 40 JIAB CCOC(=O)N1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)CC1 8988716 HWFBCBQQTCDQSD-UHFFFAOYSA-N 478.018 4.106 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O 9167687 RWHKXYDLOHYUHI-MHZLTWQESA-N 456.498 4.165 0 40 JIAB CCc1cccc(-n2c(SCC(=O)N[C@H](C)c3cc4ccccc4o3)nnc2N2CCOCC2)c1 9205365 ZUQCTXGUWSXQAN-GOSISDBHSA-N 491.617 4.382 0 40 JIAB COc1ccc(C(=O)CSc2nnc(CC(=O)Nc3cccc(OC)c3)n2-c2ccccc2)cc1 9265195 ZEMDGWZGIONXOU-UHFFFAOYSA-N 488.569 4.441 0 40 JIAB COc1cccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)c1 9447065 YYLXESWYGBMBCQ-DEOSSOPVSA-N 493.604 4.234 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1 9500287 BXCXKHSNBXFJQU-OUKQBFOZSA-N 464.573 4.059 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)o1 9546658 AIIYVYDMRNVQQH-UHFFFAOYSA-N 483.575 4.172 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(Cc3cccc4ccccc34)n2C)cc1OC 9601542 NTOMSPQGLSLECW-UHFFFAOYSA-N 476.602 4.027 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3c[nH]c4ccccc34)c2=O)=N1 9678706 LTGYWTDMZBAOSO-JUTHHCEFSA-N 492.000 4.322 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 9743514 SFTMWQKZYFRSNA-UHFFFAOYSA-N 471.564 4.398 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccncc1 9812964 YXUYWGDQJGNNFX-UHFFFAOYSA-N 450.337 4.383 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(F)cc3c2=O)cc1 9857268 UMGPWTQVQDQXDY-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C=C(C)C)c1 9883265 KZLPWABOLDAILA-UHFFFAOYSA-N 450.944 4.003 0 40 JIAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)N1CCc2ccccc2C1 9955773 SHRXTKAULPVQQV-LJQANCHMSA-N 499.640 4.326 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)c1 10060035 BDXQFCQQWMJXGY-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB CC[C@@H](CNC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C)c1ccccc1 10438023 HFTYNFPLKXDRAJ-SFHVURJKSA-N 481.618 4.241 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 10850042 XUOXSOXWJWCVIF-UHFFFAOYSA-N 486.565 4.453 0 40 JIAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)ccc21 12180463 RCSUUFXGCVPHJW-UHFFFAOYSA-N 466.625 4.015 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1=C(c2ccccc2)SCCO1 12388944 NEBXZNQRYANVLH-UHFFFAOYSA-N 458.605 4.322 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NCc1ccco1)c1ccccc1F 12487660 PNQZWUIUFUXLCM-VWLOTQADSA-N 489.503 4.141 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3ccc(Br)cc3)c(C(=O)N3CCOCC3)sc2n1 12554997 WWMPJBGPTLEPPS-UHFFFAOYSA-N 474.380 4.400 0 40 JIAB Cn1cc(C(=O)Nc2ccc(I)cc2)c(-c2ccc3c(c2)OCCCO3)n1 12749504 YBECSROUIXWDEU-UHFFFAOYSA-N 475.286 4.105 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCN([C@H](C(=O)OC)c3ccccc3Cl)CC2)cc(Cl)c1O 12752215 IFSFSZIRKJTCJK-UVIRAJKCSA-N 493.387 4.169 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(Cl)c(O)c(OC)c1 12772338 FHSZGYFOCVWCFF-FQEVSTJZSA-N 490.965 4.098 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500239 YCXUBYBHPNGTEV-HSZRJFAPSA-N 459.598 4.373 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2cccc(C(F)(F)F)c2)cc1 13675063 FTNMPDZSIZJRFY-KRWDZBQOSA-N 454.514 4.468 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)S(C)(=O)=O)c1 13680492 UAUAWNDKAZQFRC-UHFFFAOYSA-N 481.593 4.063 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)C(=O)[C@H]2C)cc1 14200023 COVNHFXQGXHGKQ-GOSISDBHSA-N 456.502 4.043 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc2c(c1)OCO2 14396669 LWJZTNIFNVYGPL-UHFFFAOYSA-N 465.742 4.170 0 40 JIAB O=C1/C(=c2\sc3nc4ccccc4n3c2=O)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 15083546 MVIRANKZXGDUKB-MRCUWXFGSA-N 477.467 4.393 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16037939 QSURCAARSSEEPH-LIONHTAISA-N 450.494 4.094 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1cccc(Br)c1 16096995 AVMHXQZARCCNKG-UHFFFAOYSA-N 475.320 4.231 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 16685187 DSDHGHJMEBEIGK-SFHVURJKSA-N 487.585 4.129 0 40 JIAB Cc1ccccc1C(=O)CN1C(=O)[C@H](NC(=O)NC(C)C)N=C(c2ccccc2)c2ccccc21 16740097 VUOZODSRKXBGJT-SANMLTNESA-N 468.557 4.096 0 40 JIAB Cc1cccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 16903253 MLVBQNHKCAOAMJ-DENIHFKCSA-N 459.521 4.444 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)c(Cl)c3)s2)cc1OC 17120521 OAZUUNPLPOWGDZ-UHFFFAOYSA-N 473.982 4.395 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20675640 RWBHRHZETBGQGY-DHIUTWEWSA-N 465.550 4.446 0 40 JIAB Cc1ccc(-c2csc3ncc(C(=O)N4CCN(C/C=C/c5ccccc5)CC4)c(=O)n23)cc1 20768259 WZQIDOZKGDFHSL-VMPITWQZSA-N 470.598 4.203 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3cc(C)cc(C)c3)cc(=O)n21 21797351 QBUFNSVIADQVAS-UHFFFAOYSA-N 477.590 4.228 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3cc(F)ccc3F)cc2)S(C)(=O)=O)cc1 22231964 YMADRKDTRIXTEF-UHFFFAOYSA-N 460.502 4.257 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cc(C)c(C)cc2C)c(Cl)c1 22537473 IOBCHHOFDFFYAR-QGZVFWFLSA-N 453.004 4.210 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(Cl)cc4)c(=O)c3c2)cc1OC 23144023 MKHHWVZGNJZAAX-UHFFFAOYSA-N 485.949 4.166 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)c(Cl)cc12 25122084 WJRSMFFCAZUCGS-GOSISDBHSA-N 455.894 4.269 0 40 JIAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 25256507 WPTDIYWAQCHUNO-XRSWDHFMSA-N 481.570 4.112 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cc(Br)ccc1OC(F)F 25328971 SWXIHMMGENMSBW-INIZCTEOSA-N 460.271 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1 28207819 UIHDCPCCFMHGCO-UHFFFAOYSA-N 466.603 4.310 0 40 JIAB COc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 31675712 SBRVMBZAMMOORR-UHFFFAOYSA-N 478.570 4.396 0 40 JIAB CC(=O)c1ccc(OC[C@H](O)CN2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 32900869 CVQRZWSUJRDVSF-GHTZIAJQSA-N 451.563 4.289 0 40 JIAB C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 36370276 QCOYPPMEIZENAO-MBSDFSHPSA-N 459.612 4.118 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)NCc1ccccc1 38654725 XNUCBZICYNFREX-UHFFFAOYSA-N 462.600 4.272 0 40 JIAB COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CC2=NCCc3cc(OC)c(OC)cc32)C1 49590428 IIFGJOFNRVCVPN-HKUYNNGSSA-N 495.576 4.093 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(O)c(NC(=O)C(F)(F)F)c3)CCCC2)cc1C 62566398 IKRQYBFXKMXXQF-UHFFFAOYSA-N 484.496 4.235 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)N(C)c3cccc(Cl)c3)nc(O)c2C1 67291417 HCVWMBGUBVADCV-UHFFFAOYSA-N 485.009 4.158 0 40 JIAB O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 89797843 GDERQGBHACQLRW-LFYBBSHMSA-N 450.438 4.429 0 40 JIAB O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 95116294 LEBJFCZFDMOJKE-UHFFFAOYSA-N 468.538 4.343 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)OCO3)cc1 96113962 YNRRJRCQRJXROH-QPPBQGQZSA-N 457.438 4.062 0 40 JIAB biogenic CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)/C(=C\c1ccccc1)NC(C)=O 97653894 AUFZAQGCKYJCOF-KGENOOAVSA-N 492.553 4.251 0 40 JIAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(Br)ccc21 100877278 WUUHWXNAERAJBA-MNDPQUGUSA-N 459.774 4.484 0 40 JIAB O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 102323729 AQSXQAZMIKJRGL-KFMSBCHRSA-N 483.373 4.480 0 40 JIAB CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@H]2C(=O)O 102330930 PYIXJCZMRZLAOG-NNLJWKLDSA-N 468.575 4.428 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1 223336611 FFWMPRFSLGUATF-UHFFFAOYSA-N 462.622 4.364 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 223733249 ZWUDKTXOFMWRGD-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccc(C)cc2)cc1 224066416 NLZBQRXORRAMJR-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224511119 WLROCVSINGIGPM-HSZRJFAPSA-N 478.058 4.105 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2O1 224761538 MZXVPOWYLWHNGY-IEBWSBKVSA-N 462.637 4.348 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014492 KRZAXTPFCFIFND-KDURUIRLSA-N 496.681 4.207 0 40 JIAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)on1 257226189 FJNAWJZJHYUIEA-CVDCTZTESA-N 471.573 4.325 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cc1sc(C)nc1C)[C@H]2Cc1ccccc1 257260078 LBGDHUWIWZAERM-XYYTWLRXSA-N 451.636 4.304 0 40 JIAB Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257309503 UBEQZCMJTODENQ-IGKIAQTJSA-N 488.632 4.304 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1Cl 408583923 KQCCNBALCFJNSG-UHFFFAOYSA-N 455.020 4.146 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1c(F)cccc1F 408601350 FVCQZGHLQYPHJX-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408644238 SEJYRTXHYSHYMJ-KPUOSGPGSA-N 474.557 4.190 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c2)CC1=O 408658408 JGGMQMLWIZDTQV-NPEDCTJFSA-N 492.959 4.309 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c1C 408665298 DMHWCTDRTJWWGV-UHFFFAOYSA-N 488.787 4.065 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccc(C)cc2)=N1 408990494 NHTREFWGRIZPIP-LJQANCHMSA-N 463.390 4.433 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)C2CCCCC2)cc1OC 409013181 LZZXJQBBBVTGFY-UHFFFAOYSA-N 464.628 4.034 0 40 JIAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NC1CCCC1 409197330 BTOYPYIOTSSUQO-UHFFFAOYSA-N 485.831 4.352 0 40 JIAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c2ccccc21 409343048 HWRNESYEMRIREO-UUYOSTAYSA-N 477.542 4.498 0 40 JIAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)c1 585271118 JPNQRMAJEDIKQX-UHFFFAOYSA-N 487.040 4.446 0 40 JIAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)Cc2ccc(Cl)cc21 643589468 TZYGTOPRCCCEKS-BSRHZMJTSA-N 476.061 4.198 0 40 JIAB Cc1cc(-n2nnc(S(=O)(=O)c3ccc(Br)cc3)c2C)ccc1Br 1775966953 WDMWKUBCLZZXQS-UHFFFAOYSA-N 471.174 4.242 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 653008 NSXXENFAKJYCSK-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 878899 DSMKZPWOSPEOJV-UHFFFAOYSA-N 482.625 4.205 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1 882887 JXHYFJSEZGDYPF-UHFFFAOYSA-N 474.542 4.216 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@H]1CCCO1 885245 FUXOGKUPSXPMAP-LJQANCHMSA-N 479.602 4.310 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c1 890269 UKRJRKBDJHAUPR-UHFFFAOYSA-N 487.585 4.490 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 914028 HNBKTQRUMJXRBQ-UHFFFAOYSA-N 490.581 4.057 0 40 JIAB COc1ccc(OC)c(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)c1 932128 DBJYSQOGUCUFBH-UHFFFAOYSA-N 459.616 4.266 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)c(F)c2)cc1 1442574 HYIRUDJYGXOBJP-QFIPXVFZSA-N 483.446 4.479 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2092549 GVSPHTZHTXDFIQ-VLIAUNLRSA-N 498.841 4.175 0 40 JIAB biogenic Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1S(=O)(=O)n1cnc(Cl)c1Cl 2151985 RJDZNUCLWVFVLB-UHFFFAOYSA-N 471.796 4.283 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCCCCC1 2642503 HSZDMDQIHRHFTO-OAQYLSRUSA-N 450.564 4.275 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccccc1 2968116 FPIAVXYTVHYCEY-QFIPXVFZSA-N 472.545 4.424 0 40 JIAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)NC[C@H]2CCCO2)cc1Cl 3490464 WBXNINKVKCFRFN-JQFNYASXSA-N 492.022 4.182 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)cc1 4647645 XJVYZVRHXKYONG-LJQANCHMSA-N 494.569 4.491 0 40 JIAB CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 8456210 NJNHMQHWMOVCTF-BWPNAZKDSA-N 457.548 4.415 0 40 JIAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(Oc2ccc(F)cc2)cc1 8752191 ZZCBMBXWJANRET-UHFFFAOYSA-N 474.485 4.030 0 40 JIAB COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O 8845779 RUAZILKKAKGNCY-DEOSSOPVSA-N 451.523 4.165 0 40 JIAB O=C(O)CSc1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c2ccccc2c1O 8974179 YIQNPCQZVFRGQU-UHFFFAOYSA-N 480.523 4.242 0 40 JIAB CN(c1ccc(C(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1)S(C)(=O)=O 9174188 RRDVOJSPODWWIY-UHFFFAOYSA-N 474.608 4.414 0 40 JIAB CC(=O)c1sc2nc(CSc3nnc(N4CCCCC4)n3-c3ccccc3)[nH]c(=O)c2c1C 9204132 ZICOCSYBXPWILH-UHFFFAOYSA-N 480.619 4.359 0 40 JIAB Cc1c(Cl)cnc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)c1Cl 9315575 AIPMLJPCHOKCPJ-UHFFFAOYSA-N 488.327 4.401 0 40 JIAB CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1CC)C(=O)Nc1cccc(C(C)=O)c1 9328811 WTQYBFIUKWTNJW-HXUWFJFHSA-N 483.569 4.079 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3cccc(OC)c3OC)c3nc4ccccc4nc32)cc1 9353338 PWHCMHUVMZTVJC-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)c(C)c2)cc1 9356515 PIHMSCDXQUYOCK-LJQANCHMSA-N 468.575 4.451 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3ccc(OCC)cc3)scc12 9381525 YDOAPHHYXOQGBR-UHFFFAOYSA-N 495.532 4.343 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2C)C[S@@](=O)C3)cc(OCC)c1OCC 9414040 CAABWHHRTGPMHS-UUWRZZSWSA-N 483.590 4.391 0 40 JIAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)cc(C)c2)cn3CC)CC1 9435662 SVMBOIPCENLFQB-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB COc1ccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)cc1 9461676 ADWPUHHLYIAUIG-UQQQWYQISA-N 488.565 4.322 0 40 JIAB O=C1OCC[C@H]1Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(Cl)cc1 9468769 PJSFQAMSKBSKSP-GOSISDBHSA-N 450.944 4.034 0 40 JIAB O=C1CN(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(F)cc2)c2ccccc2N1 9469435 BZZLAPZAAMJLJM-UHFFFAOYSA-N 473.533 4.075 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9632624 NNZVSANYZZPWDL-UHFFFAOYSA-N 457.865 4.382 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)NC(=O)NCc1ccccc1 9664200 NAMZDNAPKXGKRZ-UHFFFAOYSA-N 496.951 4.296 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)c1 9970962 ZZTWTTCXRNRXHV-UHFFFAOYSA-N 463.588 4.425 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(Cl)cccc2Cl)C1 9974767 MUFUTOOIKGVSBK-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)ccc1Cl 10985396 YSNXVDXWNUFPGS-UHFFFAOYSA-N 465.000 4.053 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 11696137 PNNVXELISKBPIZ-OAQYLSRUSA-N 489.601 4.085 0 40 JIAB Nn1c(SCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)nnc1-c1ccccc1 12274149 PLRFILLJGFLARY-UHFFFAOYSA-N 490.536 4.456 0 40 JIAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CN1C[C@H](C)O[C@H](C)C1 12883334 JESCMELLPZCMNK-OKILXGFUSA-N 481.412 4.402 0 40 JIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cc(Br)ccc1OC(F)F 12896695 PJMOMZYKEVQKCQ-VMPITWQZSA-N 457.246 4.300 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc(OC)c1Br 12981475 PDLNUDNNHVONIV-UHFFFAOYSA-N 454.390 4.407 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccccc1C(=O)O 13014456 UEKBNWZIUJFFPE-UHFFFAOYSA-N 452.467 4.320 0 40 JIAB c1ccc(CN2CCC(Nc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)cc1 13100835 XOXQNTQIQVWXEN-UHFFFAOYSA-N 463.651 4.089 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3C)o2)c1 13108835 BRJVFPTZISSPCH-UHFFFAOYSA-N 474.608 4.115 0 40 JIAB CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)C1(C)C 13143945 QIRZFAXCHZGXTJ-BMQTXXJKSA-N 488.034 4.255 0 40 JIAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 13506465 OOTTYMQABQYQRX-DEOSSOPVSA-N 476.602 4.096 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1ccccc1OC)C3 13638443 ZIBROJGVWWCARA-KRWDZBQOSA-N 473.529 4.481 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 14154037 WIFCRIBSOPVILP-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB COc1ccc(CN2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)cc1OC 14248281 ROQMGXWUSJIUTO-UHFFFAOYSA-N 451.958 4.184 0 40 JIAB CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 14271767 LHDPJQOLDNKWLG-UHFFFAOYSA-N 465.044 4.223 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)Nc1cccc(Cl)c1 15221745 IOHMSVSZAGSHQO-CQSZACIVSA-N 485.389 4.352 0 40 JIAB O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 15351164 JRPNEIWBOLKNAF-UHFFFAOYSA-N 475.320 4.231 0 40 JIAB COc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1Cl 15840326 BGPAPIHXEFJAHW-UHFFFAOYSA-N 487.965 4.038 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 16347409 VNIBNAMRHYQCEM-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1cc(OC)cc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)c1 16846567 GFNYMVYKEBUALR-UHFFFAOYSA-N 475.523 4.447 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19499577 HYBVWWAINXBCOO-XMMPIXPASA-N 489.599 4.019 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCc2ccccc2)cc1 20636848 QCJSNZGQLVIIDL-IZZNHLLZSA-N 483.568 4.030 0 40 JIAB CCN(CC)CCCn1c(S[C@H](C)C(=O)NCc2ccc(C)cc2)nc2ccccc2c1=O 21604919 DBHZSZNSVUHVLR-HXUWFJFHSA-N 466.651 4.234 0 40 JIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 21805260 XMUPUAWATDTBFP-FQEVSTJZSA-N 453.926 4.333 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22930473 KMELEXLNTJTWDN-OAHLLOKOSA-N 477.462 4.212 0 40 JIAB COc1cc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc(OC)c1 23126792 YQMWTPZAICHKDO-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OCC)c1 23144011 ROXYICHKFDIDCB-UHFFFAOYSA-N 497.548 4.431 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3ccc(OCc4ccccc4)cc3)CC2)c(OC)c1OC 24013877 JQPFSWZBUTWBEV-UHFFFAOYSA-N 476.573 4.249 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 24749221 RZIZXFOPQIOFJJ-LJQANCHMSA-N 469.603 4.345 0 40 JIAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1 24846168 PJYPZJGIKQPGKH-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)N[C@@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1 30785502 RJLYFWGQYQUPEV-HNNXBMFYSA-N 474.483 4.205 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCCO2 32957728 FMDJIEKMTDJGQL-SFHVURJKSA-N 470.529 4.327 0 40 JIAB CCOc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nc3[nH]ncc3c2=O)cc1 33292218 IFTBVMMTALMTGQ-UHFFFAOYSA-N 460.519 4.158 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)c(Cl)c1)c1ccccc1 33642127 PCJXFOIBYYEKCH-SFHVURJKSA-N 472.994 4.417 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NCCc1ccccc1 35399721 YLKMDUBRSQMWPM-UHFFFAOYSA-N 470.960 4.412 0 40 JIAB COc1ccc(-n2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2-c2cccnc2)cc1 38487711 KNFKBLRRONYYQT-UHFFFAOYSA-N 453.424 4.287 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nncn2Cc2ccco2)sc2c1CC[C@H](C)C2 40024757 NNMMGRIADPMVRR-KBPBESRZSA-N 474.608 4.402 0 40 JIAB COC(=O)c1cccc(OC)c1OC(=O)c1cc(OC)c(OCc2ccccc2)c(OC)c1 40155026 JRWKMNMNYKGXSU-UHFFFAOYSA-N 452.459 4.297 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399458 VNUQNSDUICDAAV-AWEZNQCLSA-N 488.331 4.284 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)cc1 41078140 TXVIACUOSVSJQQ-UHFFFAOYSA-N 467.572 4.105 0 40 JIAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1ccccc1NC(=O)c1ccc(Cl)cc1 46706207 FIEFPQOUYRGOFA-ZJOUEHCJSA-N 472.998 4.257 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 57312057 BCGQYYYROXRXMF-UHFFFAOYSA-N 460.603 4.144 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1 59418564 GTXDIQQXFQGZBS-LHBRDVBXSA-N 460.599 4.096 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)N[C@H](c4nc(-c5cccnc5)no4)C(C)C)CC3)c2c1C 62620508 OUTLVRJLKFRSHV-FQEVSTJZSA-N 491.621 4.483 0 40 JIAB COCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc2nccnc2c1 62637619 XDAKEOASTRDCBS-VWLOTQADSA-N 489.535 4.462 0 40 JIAB CCOc1cc(/C=C/C(=O)NCCO)cc(Br)c1OCc1ccccc1Cl 62715591 RRZWNERHPGNLNN-BQYQJAHWSA-N 454.748 4.202 0 40 JIAB CC(=O)Nc1cc(-c2ccc(C)cc2)nn(CC(=O)Nc2ccc(Br)c(C)c2C)c1=O 64604912 IJIPCCVMJUMXQT-UHFFFAOYSA-N 483.366 4.195 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817377 KFLHYOKRNCBDGG-UHFFFAOYSA-N 465.554 4.148 0 40 JIAB COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)c(C)o2)c(OC)c1 64977426 NIKYOBHSFZQGTC-UHFFFAOYSA-N 460.465 4.331 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(Cl)ccc5C)nc34)n2)cc1 67219076 ZSFWAPLTFINCHA-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB CCn1c(SCc2csc(CCC(C)C)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 68780105 UXIABEHRTUSPOQ-UHFFFAOYSA-N 494.708 4.415 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n12)CCCC3 100386109 OVNJVPWFOLLEMK-UHFFFAOYSA-N 480.619 4.469 0 40 JIAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1cc(C)ccc1C 101161001 DZUPDJADOFCIJG-UHFFFAOYSA-N 452.580 4.398 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1 102158481 LELZAFXQHKDCBC-MHECFPHRSA-N 497.057 4.099 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 103514978 JSXYQPWDIDSRRJ-MYDTUXCISA-N 455.901 4.102 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 222919570 NFNNDUBFGSZDFQ-QGZVFWFLSA-N 480.999 4.050 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 223476043 YDFFOLVHEZDSEA-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1 223554379 KXCZCPSQRPSCQQ-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(N2CCOCC2)cc1 223921138 INDJPQFATNXBHV-IZZNHLLZSA-N 482.613 4.281 0 40 JIAB CCCC[C@H](CC)CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223925756 HBFYZAOUTLQAEF-SFHVURJKSA-N 462.612 4.475 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 224048548 IAGWYGVXMRTVAT-KRWDZBQOSA-N 458.986 4.376 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccccc2)s1)c1ccc(Cl)cc1Cl 224125701 SCYJXTGQQXTXSD-UHFFFAOYSA-N 471.391 4.008 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c(C)c1 224394835 DDANIDKCUQKMSC-UHFFFAOYSA-N 450.582 4.289 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224782211 RXUPLYAOAGGORP-UHFFFAOYSA-N 496.585 4.253 0 40 JIAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)ccc1Cl 225713515 SHFRBRQNCPVZCU-UHFFFAOYSA-N 454.957 4.275 0 40 JIAB COc1ccc([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225746118 DTJBWOMNWFJQND-INIZCTEOSA-N 454.573 4.159 0 40 JIAB Cn1cc(-c2ccc(C(=O)N3CCC[C@H]3c3nc(N)ncc3-c3ccc(Cl)cc3)cn2)cn1 257322779 WHJGTLGZAKVSMX-NRFANRHFSA-N 459.941 4.152 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1C(C)C 260947570 WLDJUDFEOZJGEG-IVZQSRNASA-N 481.014 4.185 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1 408530382 KSOVUVSCYUKWKY-UHFFFAOYSA-N 472.014 4.046 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408638766 DJXOKHGFDLSZMF-HNNXBMFYSA-N 490.899 4.108 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408647822 XOOKFSFFZUMGMD-ZMYBRWDISA-N 499.350 4.408 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 409056669 HTSFDNCPCKDVAQ-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccccn2)n[nH]1 409175272 ZPDIEPCRILJRKG-QGZVFWFLSA-N 479.393 4.364 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccccc1Cl 409253613 URMNTVCUKTUVLG-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409357050 IIFLNQPRVRCLDD-UHFFFAOYSA-N 481.475 4.117 0 40 JIAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3ccc(C)cc3)CCCCC1)C2 585261954 MTKXBZWDIKAQDQ-WWPJHQMMSA-N 459.634 4.265 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCOC)Cc3ccccc31)N2Cc1ccncc1 643577684 DYQFMFFBMMKLMX-RPBOFIJWSA-N 478.637 4.017 0 40 JIAB COc1ccc([C@@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC 831376 BDQWPPGNVYFDMX-FQEVSTJZSA-N 476.348 4.461 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3)n2CC)sc(C)c1C 903485 JTMPMWMCHWEOBU-UHFFFAOYSA-N 474.608 4.463 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)cc1OC 1223047 XSKPUYSXFXEFEP-DEOSSOPVSA-N 488.569 4.260 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21)c1ccccc1 1320520 ZWAUHVRUTPXVMD-QHCPKHFHSA-N 483.305 4.299 0 40 JIAB Cc1ccc(S(=O)(=O)CCc2nnc(NC(=O)CSc3ccc(Cl)cc3)s2)cc1 2068048 BGMNLSLBNPVETQ-UHFFFAOYSA-N 468.025 4.247 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2148307 LWTSYQDMGRFFTA-OAQYLSRUSA-N 457.548 4.107 0 40 JIAB biogenic Cc1ccccc1OCc1nc2ccccc2c(=O)n1NC(=O)c1ccc(Br)cc1 2314426 CSTREZHQBVLHQO-UHFFFAOYSA-N 464.319 4.430 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc2ccccc12 2643461 XOHRQQGITAMTKE-UHFFFAOYSA-N 471.490 4.013 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2CCc2ccccc2)cc1 2655382 GMGMOTYBHDYLSE-UHFFFAOYSA-N 487.585 4.026 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc4ccccc4o3)o2)c1 3224620 RSSVRCOLEJBWFD-UHFFFAOYSA-N 471.560 4.488 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3295638 VCHSXXHNQVYTFN-UHFFFAOYSA-N 471.542 4.081 0 40 JIAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3314327 NCDIGZGVTLCLGP-GFCCVEGCSA-N 466.715 4.141 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)c1 3662536 VQDVHJZVTHEVTO-UHFFFAOYSA-N 462.612 4.230 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O 8680928 QJORXKXYPKMVTJ-SANMLTNESA-N 491.569 4.388 0 40 JIAB COc1ccc(OCCN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc2)cc1 8746706 KLWMVLSAQNVTNS-UHFFFAOYSA-N 472.538 4.095 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1cccs1 9183584 JSYZSPZIUCQMLB-CURYZJDOSA-N 466.628 4.157 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)c(C)c1 9187629 IRSHUIDECCLLSZ-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1Br 9237768 MYFVVCUTTYLISZ-OALUTQOASA-N 488.411 4.372 0 40 JIAB C[C@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1-c1ccc(Cl)cc1)N(C)C 9283809 DQIPNXXDAQOBOU-OAHLLOKOSA-N 499.040 4.399 0 40 JIAB CCOc1cc(C(=O)N[C@@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCC(=O)N1CCCCC1 9468598 UCNQGQCPIHRGFG-FQEVSTJZSA-N 476.577 4.153 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccc(Br)cc1 9493444 UUKGQFDPJKIUKM-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1cccc(Cl)c1 9569041 LVWDQXUASGXGOG-UHFFFAOYSA-N 460.346 4.062 0 40 JIAB CCOC(=O)c1ccc(N(Cc2cccnc2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9886477 CYLQRTRHHKXDFL-UHFFFAOYSA-N 450.491 4.131 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(C)c1 10446903 BEXAAESQLYRHAD-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB CC(=O)Nc1nsc(NC(=O)c2nnn(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c2C)n1 12274513 TXOWOHGBMPMUGN-UHFFFAOYSA-N 494.924 4.100 0 40 JIAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3C)c(C)o2)c(OC)c1 12414682 DYEREYMWINXZHH-UHFFFAOYSA-N 461.522 4.485 0 40 JIAB O=C([C@H](Oc1ccc(Br)cc1Br)c1ccccc1)N1CCOCC1 12567225 LLZNOANZYRWQSS-QGZVFWFLSA-N 455.146 4.191 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)c(C)c1 12569239 OFGBQDYTJNLWCX-XMSQKQJNSA-N 454.592 4.101 0 40 JIAB O=S(=O)(Nc1ccccc1-c1nnnn1C1CC1)c1cc(Br)ccc1Br 12812923 CQEVVQJVUOZDDF-UHFFFAOYSA-N 499.188 4.001 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 12887741 KAZXLFVXZATPTP-KTIISADKSA-N 498.627 4.228 0 40 JIAB biogenic COc1ccc(NC(=O)CCc2ccc(C)c(Cl)c2)cc1S(=O)(=O)N1CCCCC1 12919310 XAXLOZUVWCYWSC-UHFFFAOYSA-N 450.988 4.403 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 13102799 YAOGSIGEKMVZOO-KRWDZBQOSA-N 456.930 4.274 0 40 JIAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)n2)cc1 13113159 MLUWIUGUKYTATK-GFCCVEGCSA-N 455.609 4.050 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1S(=O)(=O)N1CCCC1 13164401 AACJPMIDILEAOQ-UHFFFAOYSA-N 499.589 4.306 0 40 JIAB CC(C)[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13500691 BWRZJHCJFBSETR-DEOSSOPVSA-N 490.564 4.027 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCCC4)C(C)C)cc1 13556268 GBSGDXKBEMAGJT-DEOSSOPVSA-N 483.586 4.197 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 13673390 JMLXQLRHDMATCA-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB O=C(N[C@@]1(C(F)(F)F)N=C(O)N(c2ccccc2Cl)C1=O)c1cccc(C(F)(F)F)c1 13811558 JSYOGEQQLWBROF-MRXNPFEDSA-N 465.737 4.308 0 40 JIAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O 14182916 DHNWSTNGLMFOKT-SANMLTNESA-N 479.602 4.458 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1 14189945 MRYQPBJMRKAYRS-SFHVURJKSA-N 450.560 4.102 0 40 JIAB CCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc1 14269658 HLXSAKIZFWFJDU-UHFFFAOYSA-N 450.358 4.241 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 14369932 WIQHGTAQWHQBOW-IBGZPJMESA-N 468.575 4.085 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1ccc(Cl)cc1Cl 15234620 XFBWYRMVDOWPRO-LJQANCHMSA-N 471.340 4.229 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 16624444 WHTBSLOQMVVBLE-OAQYLSRUSA-N 472.589 4.303 0 40 JIAB Cc1ccc2c(c1)N(C(=O)CSc1nc3c(-c4ccccc4)csc3c(=O)n1C)CCO2 16845004 GIMNVPBFAYVBTH-UHFFFAOYSA-N 463.584 4.488 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccnc4)cs3)cc2)C1 17244785 MNTADZLHURWNIQ-IYBDPMFKSA-N 456.593 4.124 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 18069042 JEGTUJBVFWWZPX-LIONHTAISA-N 497.938 4.304 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3OC)CC2)cc1Cl 20018535 QBLIESIEEHNKEA-MRXNPFEDSA-N 481.014 4.025 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1F 20022482 VEVPDINKVOFPPP-UHFFFAOYSA-N 468.428 4.370 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 20046639 MUBBAUKSVLIXIC-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 20460555 JAEPIJFMVAIZSV-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB NC(=O)CCc1nnc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)n1Cc1ccco1 22408207 VJDUXHMGPSHYHX-UHFFFAOYSA-N 484.585 4.482 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1C 22536768 CEIABKOLRBRYMZ-NRFANRHFSA-N 466.603 4.347 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c(C)c1 23126489 LLXQVYYVPKORKI-UHFFFAOYSA-N 467.982 4.401 0 40 JIAB Cc1nc(-c2cc(C)n(CC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2C)cs1 26025256 VLBMOOZAUMQTCZ-UHFFFAOYSA-N 480.590 4.143 0 40 JIAB O=C(Nc1nc2ccccc2n1CCN1CCCCC1)c1ccc(Cn2cc(Cl)cn2)o1 28224989 CKNZAXUUOCIZHS-UHFFFAOYSA-N 452.946 4.266 0 40 JIAB COc1ccccc1N(CC(=O)N(C)Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 30869735 YEMNUXJPQBJCJM-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1 32768689 MNVYIJBFKIDNIC-PMACEKPBSA-N 477.634 4.446 0 40 JIAB COc1ccc(Nc2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 32981910 CSWHEFBTEQHGIZ-UHFFFAOYSA-N 451.548 4.476 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 33937238 ZBFSQKYNNKNOPS-LADGPHEKSA-N 480.613 4.017 0 40 JIAB CCn1cc(Br)c(CN(C)C(=O)c2cc(C3CC3)nc3c2c(C)nn3C(C)C)n1 36612498 SPCXDYNIJWVCFP-UHFFFAOYSA-N 459.392 4.449 0 40 JIAB C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 38693569 AAXULNRTQOAGFK-UPCLLVRISA-N 482.533 4.134 0 40 JIAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)cc1 39750723 HPAXBNKCQJMADB-UHFFFAOYSA-N 455.624 4.020 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@@H]1c1c(Cl)cccc1Cl 40152334 IHWSQLSNQKLPQO-NRFANRHFSA-N 493.343 4.355 0 40 JIAB O=C(Nc1ccc(-n2cncn2)nc1)NC1(Cc2ccc(Br)cc2)CCCCC1 58310808 QIOSYNNBIJUDQE-UHFFFAOYSA-N 455.360 4.492 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)cc1 61999506 RWNBUDDSJWRTSN-DZRFEFHFSA-N 463.537 4.010 0 40 JIAB biogenic Cc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2F)nc2ccsc2c1=O 67209388 SFDHOQSMJHFFAV-UHFFFAOYSA-N 457.527 4.442 0 40 JIAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1)C1CCCC1 67896826 ICDAFUGANUPEQJ-FYYLOGMGSA-N 476.495 4.295 0 40 JIAB biogenic,in-vitro COc1cc(C(=O)OCC(=O)c2ccc(C)cc2C)cc(CN2C(=O)c3ccccc3C2=O)c1OC 89612072 KKLVCKWJHHMPMR-UHFFFAOYSA-N 487.508 4.157 0 40 JIAB CCCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 89960408 BIVHAFDBMPSFMV-UHFFFAOYSA-N 458.653 4.119 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 96476096 RUVBFUCBRVLHKA-FPXKJXHESA-N 468.531 4.000 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(Cl)cc4Cl)[C@H]23)cc1 100204505 XALHQXDHFNSMKV-DVHLYRJSSA-N 457.313 4.177 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 222617474 KQJHUXZDLPZQGT-NFBKMPQASA-N 452.595 4.155 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222620364 MJDHGMOVXGUCQH-HNNXBMFYSA-N 479.390 4.428 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1 223246281 FPKSQBXVKYSUDC-UAPYWLNTSA-N 476.529 4.486 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c(OC)c1 224801640 LWXBZWZMLHTLNL-NTUVXCKYSA-N 464.591 4.256 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)cc1OCC 225590307 MQDPGJNNTCIBHF-IBGZPJMESA-N 458.574 4.498 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225948234 DJIWLXDLBTVEEQ-PXAZEXFGSA-N 471.804 4.061 0 40 JIAB NC(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccc(-c3ccccc3F)o2)CC1 257257924 KRRAXCVVWFDSED-UHFFFAOYSA-N 454.473 4.402 0 40 JIAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)cc1 257290482 QDCRTVLOWNUJFD-LJQANCHMSA-N 468.517 4.149 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(OC)c(C)c1 260764712 LMBRLGHCVCBOFG-QFBILLFUSA-N 453.004 4.387 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Cl)ccc21 408612221 XYLZJCBLPWVPRM-UHFFFAOYSA-N 461.349 4.495 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 408613370 WQMOFQWOYSXODC-UHFFFAOYSA-N 465.575 4.246 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 408617072 FBMUZHPRHUHZCT-HXUWFJFHSA-N 482.602 4.037 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408643345 RHPPUIBQGNJLNK-LTSYSURUSA-N 492.959 4.142 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(OC)cc2)cc1 408648252 WLVZFTVWPQDIAK-UHFFFAOYSA-N 475.497 4.289 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1cccs1 408655306 RNMQQPQWDLSJJU-MRXNPFEDSA-N 467.930 4.412 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1 408658087 UUFUGGPDWRXHBV-HNNXBMFYSA-N 462.889 4.273 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408659838 KUIHFMBNDPHBEZ-ILWGZMRPSA-N 474.557 4.250 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409056398 RECUGYQNLWLCCE-UHFFFAOYSA-N 450.604 4.428 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409131411 IKEYOPSUMNWOGY-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409356718 GJGSVNIWSRQGFX-NRFANRHFSA-N 486.041 4.047 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1C 409389355 HHARYJCYDPAHFE-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OCCn1ccnc1C 585271701 MVLWBXQUEMNUEN-MHZLTWQESA-N 483.584 4.214 0 40 JIAB Cc1cc(C)n(CCOc2cccc(CN3CCC(O)(COc4ccccc4F)CC3)c2)n1 585272624 UVYYCAJPJQLMOL-UHFFFAOYSA-N 453.558 4.124 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)c3c(F)cccc3F)C2)C1=O 643561604 VWEBYHZWLVLUEV-AREMUKBSSA-N 456.533 4.451 0 40 JIAB CC(C)[C@@H](CO)NC(=O)CN1CCCC(C)(C)COc2ccccc2Oc2ncccc2C1 643575168 DWYWJWRHHQMUMC-OAQYLSRUSA-N 455.599 4.008 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1cccc(Cl)c1)CC2 1549167089 LQVUWBVNLBFASX-QFIPXVFZSA-N 467.997 4.051 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 687238 XOOMMFUXTUNRRN-ZOVQAKDCSA-N 457.913 4.488 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 824169 BVUUTNNKXBUPBB-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1 882729 BODGZIRRJMQAAK-JOCHJYFZSA-N 450.564 4.384 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2c1 891940 WXBQFZCCXIXMDA-UHFFFAOYSA-N 472.950 4.483 0 40 JIAB CCOc1cccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)c1 938874 LPGCJXAIUCSBOW-XWDJFTLGSA-N 486.568 4.403 0 40 JIAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335882 UOTBYAODXANGGZ-UHFFFAOYSA-N 461.474 4.135 0 40 JIAB COc1ccc(COc2ccc([C@@H]3[C@@H](S(=O)(=O)c4ccccc4)CON3C)cc2OC)cc1 1402985 NELPYWVWMMZRHW-LOSJGSFVSA-N 469.559 4.043 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1750516 CMVCKHUZAZQELZ-DEOSSOPVSA-N 470.525 4.490 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 2302797 DHDVVMIYKAPBOC-UHFFFAOYSA-N 483.528 4.244 0 40 JIAB Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3nnc(-c4ccccc4)n3)s2)n1 2809598 VFSHLIRVWSTLJF-UHFFFAOYSA-N 467.921 4.021 0 40 JIAB O=c1cc(CSc2nc(NC[C@H]3CCCO3)c3ccccc3n2)nc2ccc(Cl)cn12 2948695 HWZUUOOGZZYPQS-MRXNPFEDSA-N 453.955 4.174 0 40 JIAB CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N[C@@H](CO)CC(C)C 5414864 CVLMGTFXTZDYBS-ABSDTBQOSA-N 457.537 4.499 0 40 JIAB biogenic,in-vitro Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)oc2c1C 8612449 FKJZXONMZGXQDP-UHFFFAOYSA-N 476.554 4.483 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1ccc(NC(=O)c2cccs2)cc1 8751552 YFSOCTSDLLBQOC-UHFFFAOYSA-N 457.939 4.373 0 40 JIAB CC(C)OCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 8790008 XWZLVGBPHBJKDR-HXOBKFHXSA-N 474.561 4.167 0 40 JIAB biogenic O=c1oc2cc(OCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc2cc1-c1ccccc1 8878685 LBKHKEDFEAJSBE-KNQAVFIVSA-N 454.526 4.120 0 40 JIAB biogenic COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1 8922050 XMPIPCRWRQGDRJ-RUZDIDTESA-N 451.906 4.365 0 40 JIAB O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 9192064 WPNDDQMCCUGCIQ-JCMHNJIXSA-N 489.373 4.455 0 40 JIAB COc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)cc1 9288196 KCGOTURUORQBPR-HHHXNRCGSA-N 453.542 4.357 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 9510092 JLRMHZKNTQFNGC-LJQANCHMSA-N 461.703 4.120 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9586948 DSKYMWXOIXQNCM-SIKLNZKXSA-N 498.674 4.149 0 40 JIAB COc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CC2=O)c1 9590862 VGBSHNJYTUOGHX-OAQYLSRUSA-N 487.508 4.002 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9644440 KWLNEAVAPAKSOX-MRXNPFEDSA-N 480.615 4.490 0 40 JIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1 9725380 RBKPMBPGPVTTSF-QGZVFWFLSA-N 476.558 4.421 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(oc3ccccc32)c1=O 9749500 NZAWKTUSDFZSMD-UHFFFAOYSA-N 465.531 4.445 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 9778843 ACYJRSILMMUXPG-ZDUSSCGKSA-N 457.556 4.145 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 9907935 HZVZWRBYENENNC-UHFFFAOYSA-N 487.556 4.087 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccncc2)cc1 9934275 IQUJJJDDXGIZHC-DEOSSOPVSA-N 472.545 4.279 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 10137549 PGOCLDQWYIQDBS-UHFFFAOYSA-N 481.475 4.368 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc12)N1CCCC1 10334210 BMPDQUJAHWYAGZ-JOCHJYFZSA-N 451.954 4.394 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2O)c1 10530289 VCEYVPOCJWBOGP-UHFFFAOYSA-N 488.949 4.056 0 40 JIAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Br 10916546 DAKXPKWCCCGVQQ-UHFFFAOYSA-N 471.804 4.450 0 40 JIAB O=C(N[C@H](c1ccccc1)C1CC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11212918 WLERNPPSIBARKW-OAQYLSRUSA-N 466.525 4.374 0 40 JIAB Cn1c(=O)c2c(SCc3cccc4ccccc34)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758217 FSRGMAJBJPDHRY-UHFFFAOYSA-N 458.518 4.279 0 40 JIAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442367 FHGBZRPKBYISSZ-KRWDZBQOSA-N 487.541 4.025 0 40 JIAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3ccccc3Cl)CC2)cc1 12554388 UEFQGRLJVAYOMN-UHFFFAOYSA-N 457.987 4.009 0 40 JIAB COc1cc([C@H]2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)N(C)C)ccc1OC(F)F 12557922 XLSSNGXMLYILMY-HXUWFJFHSA-N 461.534 4.403 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nc2c1 12765753 DBJYDSCMIXNEQV-JTSKRJEESA-N 495.601 4.098 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1OC 12982491 LKSHOWCDBUQZOV-UHFFFAOYSA-N 457.530 4.124 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1C 13121207 XQMBLPLAEGNVIF-LSDHHAIUSA-N 474.608 4.281 0 40 JIAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1cccs1 13502695 IFGPXBTZCTZEQQ-UHFFFAOYSA-N 456.622 4.021 0 40 JIAB COc1ccc(-n2c(C)nnc2SCC(=O)NCc2cc3cc(Cl)ccc3n2C)cc1 13568321 CRIRFMJZCWUQNJ-UHFFFAOYSA-N 455.971 4.138 0 40 JIAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl 14111698 ZKWXZDALYRUDHN-FQEVSTJZSA-N 493.412 4.208 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 14138947 BQLVFTPIQLWKQS-IADCTJSHSA-N 499.567 4.132 0 40 JIAB CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 14252978 GEEUNEFSKFMQKL-UHFFFAOYSA-N 458.527 4.467 0 40 JIAB C[C@H](C(=O)Nc1cccc(Br)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15030611 JATIRVNZSXGEIV-CQSZACIVSA-N 471.321 4.402 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 16000433 CWOOILYRPZLLAA-ZOJNDGCKSA-N 469.928 4.297 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1 16639081 IFBGNVIQNUHKHH-UHFFFAOYSA-N 492.645 4.451 0 40 JIAB O=C(c1ccccc1Cl)N1CCN(Cc2nc(-c3cccc(Br)c3)no2)CC1 16695511 VALWNLLYISCFKC-UHFFFAOYSA-N 461.747 4.111 0 40 JIAB COc1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CCCC1 17355743 DVWYANREAVOQCA-ASXFNGKXSA-N 460.640 4.251 0 40 JIAB O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cc(Cl)ccc1Cl 19792821 UYJXRBIPEXZIFN-UHFFFAOYSA-N 450.753 4.135 0 40 JIAB CCC(=O)OCCN1CCN(CCCCN(C(=O)CC)c2ccc(C3CCCC3)cc2)CC1 19802456 RHAIPMNBGGKSEN-UHFFFAOYSA-N 457.659 4.438 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19818236 BUHSWVJNQCADOP-DHIUTWEWSA-N 465.550 4.215 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 19820740 GATMMZMBRFBJLL-RPBOFIJWSA-N 485.540 4.109 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c1 20103025 ALMFRHPTAIYRIA-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20106517 GMFDOHBZKLCMPV-XMMPIXPASA-N 452.576 4.466 0 40 JIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 20460079 LRANQCZSGNZLKG-IBGZPJMESA-N 474.970 4.344 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)ccc1Cl 20494750 UNEAXPDLVZTGQT-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB Cc1cc(C(=O)COC(=O)CCc2ccc(-c3ccccc3)o2)c(C)n1[C@@H]1CCS(=O)(=O)C1 21374839 XZQURYFHHQXLTP-HXUWFJFHSA-N 469.559 4.083 0 40 JIAB Cc1csc(CNC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)n1 21482499 CDJMHVYENPFLKL-UHFFFAOYSA-N 460.353 4.162 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1cccc2ccccc12 21608302 CQMPUTDAPLHPCY-UHFFFAOYSA-N 488.613 4.003 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccc(Cl)cc1 22008503 FFKORWBOFZDPKJ-QFIPXVFZSA-N 467.356 4.456 0 40 JIAB COCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Oc3ccccc3Cl)cc2)cc1 22191256 GCKCEWYJQBRJGC-UHFFFAOYSA-N 460.939 4.309 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1C 22247479 ZRJZPUPLBQUZOZ-BKMJKUGQSA-N 494.657 4.421 0 40 JIAB O=S(=O)(N[C@@H]1Cc2ccccc2[C@@H]1N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 22920509 DGOIUSRBQKXVIF-FTJBHMTQSA-N 482.049 4.102 0 40 JIAB CCN(CC)C(=O)[C@@H](c1ccccc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 22928318 IYMZBPULBCQISR-HSZRJFAPSA-N 468.001 4.117 0 40 JIAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccc(-n3cnnn3)cc2)cc1 27793446 NIORJUNNWCJNEB-UHFFFAOYSA-N 483.484 4.056 0 40 JIAB C[C@@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-c2ccccc2)cc1 32978388 NLPCEILLTXHHJT-GOSISDBHSA-N 451.544 4.166 0 40 JIAB Cc1cc(SCC(=O)N2CCc3ccccc32)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087605 SCVNCQUVSDRSMT-UHFFFAOYSA-N 467.616 4.009 0 40 JIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)c1 33751953 XEPZBSNIZPFOFX-GIJQJNRQSA-N 462.911 4.041 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc3c2C(=O)NC3=O)cc1OC 34735904 BRUJIZJDHULKTP-WYMLVPIESA-N 494.507 4.092 0 40 JIAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(Cl)cc1 35377891 CAAQFARRFSPOCB-QGZVFWFLSA-N 457.943 4.365 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 35535093 WDHMCEHEOJNWAS-GBESFXJTSA-N 472.607 4.100 0 40 JIAB COc1ccc(/C=C/C(=O)N2c3ccccc3CO[C@]23C(=O)N(C)c2ccccc23)cc1OC 35763437 RRDHXBKSVZOVGD-AXSXGGAZSA-N 456.498 4.110 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 36370280 PALCYXHBMKCQPM-CYFREDJKSA-N 473.639 4.426 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)cc1 39985384 VPUMCYHZCQURSV-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 41156845 HMLWRVAUUCPSAK-FQEVSTJZSA-N 469.010 4.208 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)c1 57487474 OBZLZIWYGHDSAN-UHFFFAOYSA-N 464.572 4.445 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 57530776 NJEYFFNZGUOVDI-URXFXBBRSA-N 490.608 4.196 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 59475191 LUISQTUIQKXZCC-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1F 67291103 UQGIMILOCQWHPT-UHFFFAOYSA-N 477.517 4.352 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)cc1Cl 67694993 AFATVZAAPAAIGQ-UHFFFAOYSA-N 483.977 4.191 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c1 67695095 VYLHVNXLYSEVCY-UHFFFAOYSA-N 472.339 4.109 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)Cc2coc3cc(O)ccc23)sc2c1CCCC2 84795702 KPCFHBVSJKKYDP-ZDUSSCGKSA-N 471.531 4.368 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(SC)cc1 100403730 BFWROWQUPGWSJX-OPYAIIAOSA-N 474.648 4.307 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)ccc1Br 139097089 UQHGSTAADZTOFH-QGZVFWFLSA-N 481.346 4.446 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 222932699 JWBPOIMJRIWFKA-NRFANRHFSA-N 461.400 4.202 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccccc1 223473140 WRFLLNCVEGJDDG-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 223769258 QEHTXXUFPZDOIO-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 224023902 LYMBRFFUBASUOT-GOSISDBHSA-N 498.576 4.232 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 224396108 RLIFZHPLXCHQHK-DEOSSOPVSA-N 472.557 4.088 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 224506010 HBWIJQCEIQEFFI-DEOSSOPVSA-N 466.559 4.045 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c2ccccc2O1 224972125 FXQFWHRIYQRPTL-IBGZPJMESA-N 495.439 4.414 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1OC 225301209 MRFTWHALKTYQJW-BJKOFHAPSA-N 479.606 4.235 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225727044 KRXZYUZVBCLLAY-SFHVURJKSA-N 461.400 4.326 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 226021254 QLGHINYBWXSHCD-UHFFFAOYSA-N 490.984 4.337 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)cc2)CC1 226076478 ZKKXDEICSPYFRP-UHFFFAOYSA-N 498.645 4.246 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC[C@@H]3O[C@H]21 257280646 OLRXKYQPQRGYRZ-XHKCMIHDSA-N 489.616 4.212 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)nc1-c1ccc(F)cc1 257295077 QWXDPUMICWVMGP-RDPSFJRHSA-N 473.545 4.240 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1 257335061 YINITRXNKVYTOK-MHZLTWQESA-N 472.545 4.113 0 40 JIAB O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)NC[C@H]1CCCO1 408563447 MTIVHQLNXXRFRU-QGZVFWFLSA-N 463.397 4.230 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC 408573330 BIJCWIVUUOPGDZ-FMIVXFBMSA-N 474.513 4.057 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 408653348 POOZVKYLKNGYJP-DLYLSIRJSA-N 488.971 4.330 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409065235 IIGFMUJANXFMPK-RQZCQDPDSA-N 479.316 4.431 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 409161024 SLPDQQRPLLFZFB-CQSZACIVSA-N 465.333 4.317 0 40 JIAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@H]1c1ccccc1 409334116 RXBQBKLYEUWRLH-OLROSQPISA-N 473.381 4.214 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1OC 409393046 VCTOOHWXFVOZCV-INIZCTEOSA-N 472.588 4.161 0 40 JIAB O=C(NCc1ccc(-c2ccc3c(c2)CCO3)cc1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1 523883149 DHUJJJLIJNLDGI-UHFFFAOYSA-N 480.568 4.437 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCC(F)(F)F)Cc2ccccc21 643581447 RZDSBVSRMPWPLO-UHFFFAOYSA-N 476.543 4.402 0 40 JIAB CN(C(=O)c1cccc2c1OC[C@@H](O)[C@@H](O)CCN(Cc1cccc(F)c1)CCCCC2)C1CCC1 2037977970 BMEFUMFMLPPCBL-RRPNLBNLSA-N 498.639 4.170 0 40 JIAB O=C(NCc1ccccc1)[C@@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1 898101 VFIDNEZIAUWNTO-RRPNLBNLSA-N 486.568 4.361 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O 1391178 MZFXOAOBVHSGHM-UHFFFAOYSA-N 466.362 4.167 0 40 JIAB Cc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12 2137714 GJFXGPUGMSZGLM-QFIPXVFZSA-N 488.496 4.088 0 40 JIAB biogenic COc1cc2c(cc1OC)-c1cc(N(C(C)=O)c3ccc4c5c(cccc35)CC4)nc(=O)n1CC2 2445780 GTMFVOYEEOLOFW-UHFFFAOYSA-N 467.525 4.420 0 40 JIAB biogenic Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1Cc1ccccc1 2651444 OIUMHZIJPCQMIO-UHFFFAOYSA-N 491.539 4.221 0 40 JIAB O=C(CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(F)cc1 2654954 VMXBOTMPAWJLKK-UHFFFAOYSA-N 453.919 4.084 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(Br)cc3F)nc2c1 3228871 JUGSNPJLWGJRQC-UHFFFAOYSA-N 473.345 4.254 0 40 JIAB O=S(=O)(c1cccc(-c2nn(CN3CCc4ccccc4C3)c(=S)o2)c1)N1CCCCC1 3243727 ABAZGNUZTTYSKJ-UHFFFAOYSA-N 470.620 4.063 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 3279403 JLBAKVJGDBQPKQ-CQSZACIVSA-N 485.389 4.352 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(N2CCCCC2)cc1 3311322 KAVJQMJXKDFOEX-UHFFFAOYSA-N 472.618 4.457 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 3515107 FCRKDSNJGLZLHY-KRWDZBQOSA-N 473.558 4.163 0 40 JIAB Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 4199846 IMDMMHSHFQTNPS-JFRXWTBNSA-N 457.548 4.414 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2OC)cc1 6157231 VTMRFZVEQUGPRY-UHFFFAOYSA-N 452.580 4.493 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 8445174 UCHCMICGJAOFFD-OCEWKHMESA-N 498.604 4.269 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)oc2c1C 8612189 UDPMVQNFHPRAMP-UHFFFAOYSA-N 462.527 4.487 0 40 JIAB C[C@@H](OC(=O)[C@H]1CCCN1c1ncnc2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 8709233 RBUJLODUFJULPX-VGOFRKELSA-N 474.561 4.398 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 8862204 MOXGXRVGCHOCIT-UHFFFAOYSA-N 493.633 4.489 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)C3CCCCC3)nnc12 9117872 BIMWVGUMXCQFPA-UHFFFAOYSA-N 461.591 4.225 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)CC2 9127470 AMFLJXVRXUGXGO-XMMPIXPASA-N 474.557 4.126 0 40 JIAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9309633 PRZJRQGKRSDGEK-DQEYMECFSA-N 453.502 4.293 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3Cc3ccccc3)cc2N1 9318461 MNYHBXKMUSGFRG-UHFFFAOYSA-N 474.517 4.438 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 9534831 JWYOWOZSLQALTK-SNVBAGLBSA-N 469.876 4.258 0 40 JIAB O=C(Cc1csc(-c2cccnc2)n1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9603517 YOFWWTOPYILSBA-UHFFFAOYSA-N 468.535 4.326 0 40 JIAB COc1cccc([C@H](CN[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)c1OC 9723361 OSVDUXRVUCHTLT-AVRDEDQJSA-N 498.583 4.280 0 40 JIAB CCOc1ccc(NC(=O)CSc2ccc3ccccc3n2)cc1S(=O)(=O)N1CCCC1 9780098 LTVMDJXNENJPLX-UHFFFAOYSA-N 471.604 4.149 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3ccccc3c2=O)cc1 9855599 DVTWKNMFMSMYDH-UHFFFAOYSA-N 470.525 4.451 0 40 JIAB CSc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1 9883610 XGTKUNLRDPRIAQ-UHFFFAOYSA-N 493.101 4.209 0 40 JIAB CCN(CC)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3 10066860 ZNCCIMAEQZIOJC-UHFFFAOYSA-N 461.971 4.432 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10332441 RIFKNAKMDDMSPN-MRXNPFEDSA-N 466.987 4.399 0 40 JIAB COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3cccc(OC)c3OC)sc2c1 10381581 XAFMVNLOOQTUIQ-UHFFFAOYSA-N 452.536 4.256 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)CC1=O 10462004 MQERNNFKTJDTLT-HNNXBMFYSA-N 476.346 4.428 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cccc4cccnc34)C2=O)cc1 10539889 DDJRHGCZMHXNIO-UHFFFAOYSA-N 453.498 4.248 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)cc1 10831590 YAJQAOOCQIYKER-UHFFFAOYSA-N 467.547 4.005 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(OC)cc3)cc2)cc1 11609227 JPOQZKBKVYYAFC-KRWDZBQOSA-N 470.547 4.301 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COc2ccc(Cl)cc2)CC1 11847310 XYHMTVQUVLZAAP-OAQYLSRUSA-N 478.976 4.241 0 40 JIAB Cc1cc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c2)no1 11918219 OYCACPDPWGQWGY-UHFFFAOYSA-N 455.492 4.078 0 40 JIAB O=C(Nc1ccc2[nH]ncc2c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 12525647 MUAUBRCIQOZWKT-RUZDIDTESA-N 470.554 4.244 0 40 JIAB NC(=O)Nc1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 12631143 XFPMAVSPXUMGBU-UHFFFAOYSA-N 493.372 4.215 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)cc1 12680556 HMPAQBNSOHWLCS-UHFFFAOYSA-N 486.572 4.237 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccco2)cc1 12736256 YQHSPUXAEKEOQS-UHFFFAOYSA-N 468.453 4.137 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1F 12971452 NAJSBWMDWNLDHD-UHFFFAOYSA-N 468.978 4.325 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024824 JPZIFWPWBDKZDJ-DEOSSOPVSA-N 459.550 4.099 0 40 JIAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N(C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 13058689 XNKGFLZXLXPLSX-VRUIKYSZSA-N 479.573 4.355 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)cc2)C[C@@H](C)O1 13109829 IVMUJWDYQLQXJZ-WSTZPKSXSA-N 499.658 4.114 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 13134087 GYJXPZGIDGJGGJ-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB Cc1ccc(OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(Br)c1 13141634 FXPIEQFFYHWHNF-UHFFFAOYSA-N 457.301 4.354 0 40 JIAB COc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3nc(C(C)C)sc3n2)c1 13368032 YBSJNAZJXCLXEX-UHFFFAOYSA-N 450.520 4.114 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 13675623 KCALNVSDNSVWHI-LJQANCHMSA-N 480.586 4.185 0 40 JIAB CC[C@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712507 ZMPMZSKAENXSFL-HXUWFJFHSA-N 484.449 4.195 0 40 JIAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)nc2c1 13790933 NQCPVLGMVUOIEJ-LJQANCHMSA-N 457.621 4.118 0 40 JIAB Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)no1 14329338 OPWVXIIMEGHOMW-XMMPIXPASA-N 461.518 4.029 0 40 JIAB CC(C)OC(=O)C[C@@H](NC(=O)CCCNC(=O)NC1CCCCC1)c1ccccc1Cl 14848861 PLZFPIOMZNNGAK-HXUWFJFHSA-N 451.995 4.251 0 40 JIAB COc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1OC 15934888 DPRYLZUQLDHNBF-UHFFFAOYSA-N 469.538 4.457 0 40 JIAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)N3CCCCC3)cccc12 16322413 GMQXWOLTHFIRHD-LJQANCHMSA-N 495.601 4.268 0 40 JIAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 16694837 TYSQMGJTICVSMB-XMMPIXPASA-N 476.552 4.131 0 40 JIAB CCCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21 17083383 KXPNUSUXGYPHDM-IBGZPJMESA-N 467.157 4.429 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18030131 DAYQNLSVLIETRN-LGVFNWMJSA-N 494.931 4.417 0 40 JIAB CC(=O)c1ccccc1NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccc(C)cn1 18439441 UDWSVVAWRDVJBE-KRWDZBQOSA-N 458.543 4.411 0 40 JIAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006138 QZHLDCJAOWJUEN-QFIPXVFZSA-N 472.994 4.439 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Br)cc3)cc2)CC1 20021346 NTSRIKJIIXMGLC-KRWDZBQOSA-N 495.439 4.126 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1 20024503 XIIHFOINLXOFIX-UHFFFAOYSA-N 474.604 4.290 0 40 JIAB CCOC(=O)N1CCN([C@H](c2cccnc2)c2c(NC(=O)c3ccco3)sc(C)c2C)CC1 20192355 FIKZXHXPRSYQIB-OAQYLSRUSA-N 468.579 4.469 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2ncccn2)sc2c1CCN(Cc1ccccc1)C2 20358393 DTWIIKJJMVZEDY-UHFFFAOYSA-N 468.604 4.004 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3c(C)cccc3C)nc(O)c2C1 20467761 IONQRNZYPLCJME-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CCc2ccccn2)CC1 20677518 YMYKUFNOSHGIES-MHZLTWQESA-N 470.573 4.128 0 40 JIAB CCN1CCc2nc(NC(=O)c3nc(-c4cccs4)n(-c4cccc(F)c4)n3)sc2C1 21296955 JTZAZHXILQLZDE-UHFFFAOYSA-N 454.556 4.222 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786704 PYAWVQZSWGTJON-LJQANCHMSA-N 474.966 4.223 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1noc(C2CCCCC2)n1 21792612 PTSGHCAGOFUKDB-UHFFFAOYSA-N 482.606 4.304 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1 22271346 ROEAOOYLBZPMNL-DEOSSOPVSA-N 452.576 4.230 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181942 ROZSWNCULBCUND-FDDCHVKYSA-N 459.612 4.118 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)N1CCCC1 23538515 BAVVOZMCIOWDLP-VWLOTQADSA-N 470.573 4.489 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)N1CCCC1 23980730 FJCKIFJIDGQLSF-FCHUYYIVSA-N 490.069 4.153 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@H]3C=CCC3)ccc2N2CCCC2)cc1 24971999 ZIJCGTNDNCBUGD-SFHVURJKSA-N 455.580 4.391 0 40 JIAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 26108973 YJWMHSLTUUKFDZ-UHFFFAOYSA-N 491.462 4.178 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCCC1 26116837 WRUVIIPBUDXLBE-DHZHZOJOSA-N 499.702 4.054 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)Oc2ccc(Cl)cc21 30945680 GGJOSLGQIKFMSM-HNNXBMFYSA-N 470.161 4.466 0 40 JIAB COC(=O)c1cc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccccc2)ccc1Cl 32124732 YLSJPRJIMSLZOS-UHFFFAOYSA-N 466.877 4.174 0 40 JIAB C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 32745457 JESHSGUROWMLIR-NRFANRHFSA-N 491.661 4.082 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(F)nc2)n2nc(-c3cccc(Cl)c3)nc2N1 32912761 IDCXQCHDVGQWRL-FQEVSTJZSA-N 461.888 4.455 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)C2=O)o1 35145772 RHEBRDKIUDIJSZ-ZDLGFXPLSA-N 454.416 4.471 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4nc5c(s4)C(=O)CC(C)(C)C5)CC3=O)c2c1 35373096 KLKGJGAJLOAUOZ-INIZCTEOSA-N 464.591 4.118 0 40 JIAB CCc1cccc2c(C3=CCN(S(=O)(=O)c4ccc(OC)c(NC(C)=O)c4)CC3)c[nH]c12 40050205 UVWTVRUHHAJZAJ-UHFFFAOYSA-N 453.564 4.175 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1 41086100 CBPGAVVTDBEPHL-UHFFFAOYSA-N 458.956 4.444 0 40 JIAB O=C(Nc1ccccc1Br)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44900624 UMYCETOZVKENBP-GOSISDBHSA-N 465.413 4.062 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 44945640 HVMVJSSBZCBBKL-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCc4cc(F)cc(F)c4)s3)c2C)c1 49002377 LXRIGFPTACIMDV-UHFFFAOYSA-N 455.490 4.224 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CCN(c4ccccc4)CC2)cc1)OCO3 57712568 GNQFJGZMNSEBJW-UHFFFAOYSA-N 454.530 4.196 0 40 JIAB COc1cccc(NC(=O)Cn2cnc3sc(-c4nc(-c5cccc(C)c5)no4)c(C)c3c2=O)c1 64439149 IKKJBHKQVUREQH-UHFFFAOYSA-N 487.541 4.439 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817381 WHKZIQXMLZRDSG-UHFFFAOYSA-N 483.544 4.287 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3ccccc32)cc1 64986245 HFIFIMIMQMTERR-XMMPIXPASA-N 466.559 4.414 0 40 JIAB COc1ccc(CNC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1OC 67289986 SHSNICQEDSARLP-UHFFFAOYSA-N 462.575 4.439 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1 89651301 APIDEYVKXFPEIO-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(O)c2)c1 96115278 OHJGDHLKBLPERU-URXFXBBRSA-N 459.454 4.047 0 40 JIAB biogenic COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c(O)c(OC)c2)c1 96115632 AOTHYVSNRNGVRF-BWKNWUBXSA-N 489.480 4.056 0 40 JIAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 100799362 ZJEGTPIKQQCQIL-VXNXHJTFSA-N 456.498 4.223 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)N1CCCc2ccccc21 216322410 WDEQQYBAOQXGKF-UHFFFAOYSA-N 450.963 4.000 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 222965303 DJIWKJFGEPRXIP-MRXNPFEDSA-N 450.988 4.260 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223826826 WZIFZFHBHMMDAE-FQEVSTJZSA-N 479.042 4.200 0 40 JIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 224067506 MLOPUCRBBOYUGU-QHCPKHFHSA-N 454.611 4.403 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224631773 UYNXKLQXWMOJIC-QFIPXVFZSA-N 498.476 4.450 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1NC(=O)C(C)C 224702145 PQRGGVDBKKSPAV-UHFFFAOYSA-N 475.680 4.467 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 224731551 NXFDOEAINIXZMG-MRXNPFEDSA-N 477.374 4.443 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225526361 JAVWZVXQKUEJCJ-QGZVFWFLSA-N 495.026 4.359 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCc3cccc4ccccc34)C2)cc1 225528196 WGECTXOCCRSCMH-HSZRJFAPSA-N 450.604 4.298 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 225800764 CIPBSZPSKRHKIY-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 225817185 OLMPYMMCNIUPRA-AVRDEDQJSA-N 493.025 4.456 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1 226086988 XTEVEBBAEHJEIX-UHFFFAOYSA-N 469.401 4.018 0 40 JIAB Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(C(=O)c3ccc(CN(C)C)o3)CC2)on1 257269604 MQQKORQYNGEBHW-UHFFFAOYSA-N 451.571 4.412 0 40 JIAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3cccc(-c4cncnc4)n3)CC2)cc1 257275745 NQSIZDHYKQNHMH-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1CCC[C@@H](Oc2ccc(F)cc2Oc2ccccc2)[C@@H]1O 257303537 SHPXCNSBDSQWRN-DRMXPCRNSA-N 459.514 4.286 0 40 JIAB Cc1cc(Nc2cccc([C@H]3CCCN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)C3)n2)[nH]n1 257323229 WJGHKQASZIPOAH-ICSRJNTNSA-N 468.602 4.352 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 408548022 BYNFAMRWDLKHNC-UDWIEESQSA-N 495.329 4.247 0 40 JIAB O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408584692 TWEAHWSQYGDMQR-UHFFFAOYSA-N 457.434 4.079 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccc(Cl)cc1Cl 408662153 NBRBAIJJWLWRCF-FJAKRLOMSA-N 485.323 4.100 0 40 JIAB O=C(O)c1ccc2c(c1)C(=O)N(c1ccccc1C(=O)Nc1ccccc1C(F)(F)F)C2=O 408674372 ZNEJZIQFXXHPMO-UHFFFAOYSA-N 454.360 4.457 0 40 JIAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1 408829858 XORAPSWFXVGFLD-IUXPMGMMSA-N 478.320 4.401 0 40 JIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Br)cc1F 409390641 KTGJQWHABAMGKR-MRVPVSSYSA-N 470.147 4.201 0 40 JIAB Cc1c(C(=O)Nc2cc(I)ccc2Br)cnn1-c1ccccn1 609034748 SZOBRBLSZNVXQT-UHFFFAOYSA-N 483.107 4.195 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCCc2ccncc2)Cc2cc(F)c(F)cc21 643581179 BZESNLCXKDBTBZ-UHFFFAOYSA-N 472.580 4.180 0 40 JIAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(CC(=O)NC2CCCCC2)Cc2ccccc21 643588656 JPZIONGYWZVTKG-UHFFFAOYSA-N 494.655 4.335 0 40 JIAB CC(C)OC(=O)CCC/C=C\C[C]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 1560411772 ZIOFEIHENOORHF-PRYZIHBESA-N 499.546 4.386 0 40 JIAB C[C@@H](CNC(=O)N1CCC([C@H](O)c2cc(F)ccc2F)CC1)c1nc(-c2ccccc2)no1 1564473883 AIDKQYUIWZQTBQ-BTYIYWSLSA-N 456.493 4.274 0 40 JIAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)C(C)(C)NC(=O)c3cccc(F)c3)n2)cc1 1848355778 MQJYSSSFGQNMJQ-JOCHJYFZSA-N 462.525 4.163 0 40 JIAB O=C(CC(=O)c1ccc(I)cc1)c1ccc(I)cc1 1857793770 MRKSUTGTXLYQJD-UHFFFAOYSA-N 476.051 4.352 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)cc2)C[C@H]3C(F)(F)F)cc1 674396 RJSABRIKCRTSLN-PMACEKPBSA-N 460.456 4.491 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)N3CCC[C@@H](C)C3)n2Cc2ccco2)c1C 902868 LIQCRNSNNBEECZ-QGZVFWFLSA-N 454.596 4.466 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)nc(C)n1 913093 BJZOCAGEIWIPAJ-QAPCUYQASA-N 469.394 4.424 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2OC)cc1 915898 LYXJDVHGKKBXRS-UHFFFAOYSA-N 490.541 4.166 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccco1)C(=O)[C@@H]1COc2ccccc2O1 931058 YGMRSGOWPVDSMG-BJKOFHAPSA-N 464.518 4.231 0 40 JIAB O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1329729 WZRCNNQIJZERPW-UHFFFAOYSA-N 493.614 4.140 0 40 JIAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c2c(C)c(C)sc2n1 1377174 QZBMMPSQXOPCNC-UHFFFAOYSA-N 495.468 4.144 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(C)o4)c(=O)n31)c1ccccc1CC2 1406863 HMZNNJUXEDSBFV-XXMKCSCWSA-N 454.551 4.229 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 2092130 YAVNDYNYFZYWNJ-IGKIAQTJSA-N 451.526 4.062 0 40 JIAB biogenic CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 2249808 SUUGFPREGXKVQM-IRLDBZIGSA-N 496.585 4.495 0 40 JIAB CCOc1cc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc(OCC)c1OCC 2658540 MCSXOJYTZALLJF-UHFFFAOYSA-N 491.338 4.010 0 40 JIAB COCCn1c(SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)nnc1-c1ccncc1 3348045 FTBFEDXHXAGZFT-UHFFFAOYSA-N 461.591 4.428 0 40 JIAB CCOC(=O)[C@@H](C(C)=O)C(c1ccc(OCc2ccccc2)c(C)c1)[C@H](C(C)=O)C(=O)OCC 4726227 KGDWLZWPIJPCFD-ZEQRLZLVSA-N 468.546 4.194 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)c1 6146699 DQUFPPCUWZBXSX-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB aggregator CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 8595820 NYSPSZUAYLMTCX-QHCPKHFHSA-N 459.458 4.310 0 40 JIAB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 8615805 PUSREACFDNWXQI-XGQXAMGISA-N 454.563 4.303 0 40 JIAB COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)oc12 8722162 ATMGMYDRAGYPNS-MHZLTWQESA-N 489.911 4.462 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(Cl)cc4)ccc1c23 9069085 FGHRMCXXDKGBTH-NRFANRHFSA-N 483.977 4.265 0 40 JIAB C[C@@H]1CSC(N(C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccc(Cl)cc2)=N1 9126471 UIMYNBGYZKDELD-MRXNPFEDSA-N 478.039 4.265 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)CC1 9199618 OFPZFQATBVWADF-UHFFFAOYSA-N 468.513 4.245 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9283403 IANQRJGGRZLPJB-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB CCN(CC)C(=S)SCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 9283898 WCBOBSUQMYCUQA-UHFFFAOYSA-N 470.664 4.435 0 40 JIAB COc1cc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9293575 ZAEMLTMWNQZYSP-JWQCQUIFSA-N 483.528 4.220 0 40 JIAB CN1CCN(c2nc3ccc(OC(=O)COc4ccc(Cl)cc4Cl)cc3s2)CC1 9316264 MGPKXXSVHJGOKZ-UHFFFAOYSA-N 452.363 4.339 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 9376295 WTAZFUMRYNIBOM-QFIPXVFZSA-N 458.539 4.437 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9463640 BQBUDLQYTTVLIL-KRWDZBQOSA-N 464.543 4.240 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N[C@H]2CCCc3ccccc32)c1OC 9463849 KRZRAPFZLYJPJD-NRFANRHFSA-N 484.549 4.451 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 9633871 DGECTRFNFOBYBR-MRXNPFEDSA-N 461.470 4.234 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1nc(-c2cc(C)ccc2C)cs1 9644281 NQQZMNWRLFTDDQ-UHFFFAOYSA-N 466.592 4.450 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CC[C@H](C)Sc4ccccc43)nnc2N2CCOCC2)cc1 9731110 OQFFFGPAXMFEIS-IBGZPJMESA-N 495.674 4.422 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)Nc1cc(F)ccc1F 9750705 PCALKDVUOJAACN-AWEZNQCLSA-N 471.485 4.331 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1Cc1ccccc1Cl 9780666 PRILCQSCVMQXCX-AREMUKBSSA-N 477.948 4.219 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c2ccccc2S1 9781208 MRSCDBCAQHSJCK-QGZVFWFLSA-N 499.637 4.253 0 40 JIAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1 9793008 VQZIWMAVOYQVAD-UHFFFAOYSA-N 489.648 4.105 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC[C@H]1c1nc2ccccc2s1 9817609 ALSOJCZHJUCGBT-FQEVSTJZSA-N 455.605 4.448 0 40 JIAB COc1cc2nc(SCc3cc(=O)n4ccccc4n3)n3nc(-c4ccccc4)nc3c2cc1OC 9838622 GXLFJGSWOMLXEV-UHFFFAOYSA-N 496.552 4.262 0 40 JIAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1cccc(C(F)(F)F)c1 9884082 ODILFDBZSLJTAH-LBPRGKRZSA-N 486.420 4.256 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10433924 MUMWFHZVIKBATH-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCc3nc(-c4ccc(C)cc4)no3)nc2c1 10437958 SXYFFZPIZKHMDG-UHFFFAOYSA-N 464.547 4.490 0 40 JIAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2 12414882 LVTLDJVGMCYLIB-UHFFFAOYSA-N 459.545 4.472 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1 12491485 IAGXPQDGKAXLLS-QFIPXVFZSA-N 474.989 4.392 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](NCC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 12599895 ZDCZTNDXBNFMCX-QHCPKHFHSA-N 457.452 4.329 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12775745 DIOPTOCFMRDMQV-UHFFFAOYSA-N 497.901 4.188 0 40 JIAB CCOC(=O)N1CCC(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)CC1 12917416 JPPMSIDLYGDOMJ-ZHACJKMWSA-N 450.564 4.351 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)c(Cl)c1 12930229 LIPAHNAQRHWPBW-CQSZACIVSA-N 499.416 4.043 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(C)c1 13001257 XBTKORFBTBSBLJ-UHFFFAOYSA-N 483.565 4.262 0 40 JIAB CN(C)[C@@H](CNC(=O)CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)c1ccccc1 13009760 DEMRNCDDXWGUKH-SANMLTNESA-N 489.019 4.450 0 40 JIAB CCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13039970 AQAXODYDKHLJAU-GOSISDBHSA-N 473.591 4.251 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 13061975 QTNRFOMXPMTLSE-RTBURBONSA-N 464.562 4.139 0 40 JIAB CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3)nc2s1 13368028 SZSJRWSRKZSTPK-MRXNPFEDSA-N 464.547 4.259 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1C 13679115 RLFRBJLFQXZCEY-OAHLLOKOSA-N 499.416 4.269 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680192 RMTDRTDQCKCBGZ-OAQYLSRUSA-N 487.375 4.185 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(C)n1-c1ncn[nH]1 14125527 AVIQMQORBSEMQX-SFHVURJKSA-N 498.012 4.278 0 40 JIAB COc1ccc(C(=O)N[C@H]2CCSc3c(F)cccc32)cc1S(=O)(=O)N1CCCCCC1 14242101 LVODMDUWACWLGG-IBGZPJMESA-N 478.611 4.366 0 40 JIAB Cc1cc2nc(N(Cc3cccnc3)C(=O)CS(=O)(=O)c3ccccc3)sc2cc1C 15882541 QYRBMBKFNQFWAG-UHFFFAOYSA-N 451.573 4.315 0 40 JIAB C[C@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)S(C)(=O)=O 16322338 RVYIHXGUCUJZFA-CQSZACIVSA-N 461.436 4.198 0 40 JIAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc5c(c4)OCO5)nc23)cc1 16846105 XFELLENXJXSEGW-UHFFFAOYSA-N 465.556 4.430 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)C1 17245492 VWHDHBODTGSGDP-WOJBJXKFSA-N 492.663 4.320 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 19123626 LWOMAUDUGBFCHN-QZTJIDSGSA-N 455.599 4.043 0 40 JIAB CCN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930156 ZZJSRTBYSNPZED-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 20109226 MTPQZNIZTVDUIM-UHFFFAOYSA-N 499.011 4.337 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C)c(C)c3)nc(O)c2C1 20467759 PAICWXUFULCYII-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB COCCN[C@H]1C[C@@H](c2ccc(F)c(F)c2)N2[C@H](C(=O)OC)Cc3c([nH]c4ccccc34)[C@H]2C1 20504077 FTFPAKIBHHEAPV-AGCMCZDNSA-N 469.532 4.027 0 40 JIAB biogenic,in-vitro COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2cn3cc(Cl)ccc3n2)cc1OC 21868048 RZBJSZNMCFRDTA-UHFFFAOYSA-N 457.914 4.491 0 40 JIAB COc1cccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c1OC 22503606 VMGMYBDMKIIDNW-UHFFFAOYSA-N 467.547 4.489 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nc3sc(-c4ccccc4)cc3c(=O)n2C)cc1OC 22575128 DFECJBFMPDJOTL-UHFFFAOYSA-N 495.626 4.430 0 40 JIAB CCc1ccccc1NC(=O)C1CCN(c2ccc(S(=O)(=O)c3ccc(C)cc3)nn2)CC1 23118935 ATLHTDRZGSBUIS-UHFFFAOYSA-N 464.591 4.035 0 40 JIAB O=C(Cn1nc2c(c1NC(=O)CC(c1ccccc1)c1ccccc1)CSC2)NC[C@@H]1CCCO1 23139129 HOQKPMMQWHASDG-NRFANRHFSA-N 490.629 4.086 0 40 JIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 24334459 VLVAREOOOVMJDE-UHFFFAOYSA-N 463.538 4.219 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3ccsc3c2=O)[C@@H](C)Cc2cccs2)cc1 26020040 GTQKGORRWXERSN-INIZCTEOSA-N 453.589 4.188 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2C)cc1OC 32116946 WUUAFTQFWZESFO-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1Cl 32125220 UEVPLAWENLBKLY-UHFFFAOYSA-N 475.739 4.174 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1Cl 33326590 XFOJYDQILDJYHD-GOSISDBHSA-N 489.999 4.043 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 35177393 NBCKNILIZFMFQX-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)CN3C(=O)S/C(=C\c4cccc(Cl)c4)C3=O)c2c1 54360691 QIAHWIKTEKVJJF-JMIUGGIZSA-N 469.950 4.225 0 40 JIAB Cc1cc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3ccsc3c2=O)ccc1F 57428678 GYICAFWZUVXIJM-UHFFFAOYSA-N 457.527 4.442 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3cccs3)c(=O)c21 64817534 LQTCOAOVIOKRMD-UHFFFAOYSA-N 467.620 4.379 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2C(F)(F)F)c1C 67323442 BXPIDHGXSBDVHX-UHFFFAOYSA-N 451.836 4.458 0 40 JIAB O=C(Cn1c(-c2cccs2)noc1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 71826653 HLZUOUQEIGAEFG-INIZCTEOSA-N 454.895 4.189 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCC(=O)NCC(=O)c1ccccc1)CC2 72280535 JNJQPQLJLXICEF-MHZLTWQESA-N 492.597 4.019 0 40 JIAB CC(C)(C)N1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3Cl)N3c4ccc(F)cc4C=C[C@@H]3[C@@H]2C1=O 95482622 HMQDXAOLKZRNAW-MHTWAQMVSA-N 452.913 4.346 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2ccccc21 100821243 LZBPABYZNVJCGQ-IZHYLOQSSA-N 465.600 4.285 0 40 JIAB CCCc1nn(-c2nc3ccccc3s2)c(O)c1[C@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 101983690 KRFVOMIKWARZDJ-QGZVFWFLSA-N 474.542 4.390 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 137675952 QBDDFGGAIVCOHJ-RJGXRXQPSA-N 464.905 4.408 0 40 JIAB CC[C@H](C(=O)NCCSC1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222804197 WOQSOAOFZGMBET-MRXNPFEDSA-N 453.457 4.330 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCOc3ccccc32)cc1)c1ccccc1 222857434 WWPNJFXRZWCQAF-IBGZPJMESA-N 450.560 4.084 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)s1 223955843 YGCNURAUSPQLMR-UHFFFAOYSA-N 469.013 4.138 0 40 JIAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 224272384 UHHPMINWJRGSAI-QGZVFWFLSA-N 492.663 4.481 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 224687135 POBZCSIFJXAWTK-GOSISDBHSA-N 473.548 4.415 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)c(OC)c1 224795636 VWLMOMUPYZJWKY-RPWUZVMVSA-N 457.559 4.462 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)c(C)c1 224865582 JJMOHLNGBIFBFP-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)cc2C)cc1OC 225172092 ZVVFAJFWMFMGOO-PGMHBOJBSA-N 480.586 4.348 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1 225229266 WHFZVEYQZORVIX-GOSISDBHSA-N 461.400 4.470 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1 225528531 VOMJLVZFJIOYBC-UHFFFAOYSA-N 461.034 4.121 0 40 JIAB CC(C)Oc1cccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225552046 PCZVYAOZAODHFO-HXUWFJFHSA-N 479.042 4.277 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCO2 225594072 QBJWDOVNOBHHIG-DEOSSOPVSA-N 458.558 4.042 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 225755479 RMJQOXQKFQZGTN-UHFFFAOYSA-N 471.623 4.196 0 40 JIAB O=C(O)c1sc2c(I)cc(I)c(O)c2c1Cl 228949120 JNMNRZJIYHEULM-UHFFFAOYSA-N 480.448 4.168 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@H]3C[C@@H]21 257245244 IOQYUXFYSIQVSX-YUTSVAKWSA-N 496.007 4.407 0 40 JIAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc(Br)cc2)C[C@@H]1Oc1ccc(F)cc1 257266162 MBVKGFUFJWDJID-JTHBVZDNSA-N 479.390 4.457 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCn3ccc(C)n3)CCOCC2)cc1 257314161 UVOXVSYGDXDMEO-UHFFFAOYSA-N 451.542 4.162 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 260902834 WFTDDMOKFJNRDS-LLVKDONJSA-N 466.865 4.040 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1 408527401 DLGJEDWXCCVCCW-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 408547616 KADZUGJXALUICU-UHFFFAOYSA-N 485.537 4.017 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408643719 RICTVGJWOWKJOJ-ORYQWCPZSA-N 478.932 4.063 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408646960 JDEXAVYATODZHP-SNHGZMDHSA-N 469.324 4.041 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c(C)c1 408653919 FQEZKUHEMCHAEY-RECSWBGYSA-N 474.557 4.188 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]12 408656544 FIAMEPUDHTWQDE-QKAVXHIFSA-N 487.339 4.491 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c3)CC2=O)cc1 408673497 WYNUHGPBHMYAGR-YGOYIFOWSA-N 472.541 4.053 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)[C@@H]1COc2ccccc2O1 408926838 ROZJSUSRVVWTLE-FQEVSTJZSA-N 489.347 4.028 0 40 JIAB Cc1cccc(OCc2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)c1 409152796 KAQZXVJKSGZWPJ-UHFFFAOYSA-N 481.315 4.336 0 40 JIAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CN2C(=O)COc3ccc(Cl)cc32)n1 585183556 UDJRSLREJVCYHV-IBGZPJMESA-N 479.968 4.133 0 40 JIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCn4cccn4)c3)C2)c1 585274327 VVIKZVNLVKTAEJ-VWLOTQADSA-N 455.986 4.330 0 40 JIAB O=C(Cc1ccc(Cl)cc1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643575633 UQXRFNHIBHEDSU-UHFFFAOYSA-N 485.024 4.189 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NC[C@@H]3CCCN(C)C3)ccc21 643577062 CENSLWNQBNSLMZ-DEOSSOPVSA-N 498.712 4.056 0 40 JIAB CO[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCn3ccnc3C)cc2)C1 2037928488 ZLHBVKPUAXMUBB-AREMUKBSSA-N 486.012 4.220 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 687445 UBWSNORLVFQFJF-UHFFFAOYSA-N 451.596 4.391 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 928059 MWTWLJGUJWLDIQ-UHFFFAOYSA-N 480.572 4.164 0 40 JIAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1C 1378358 UIFJJILIBWPEMT-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB COC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C 1426031 UWLNJKXRFLCMTE-NRFANRHFSA-N 462.502 4.268 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2149836 BAEOJOGMJJXJAN-OAQYLSRUSA-N 471.575 4.469 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1Cl 2259064 CSGIXBBQAPHAOV-SQWSFHKJSA-N 473.381 4.105 0 40 JIAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)C(O)(c1ccccc1)c1ccccc1 2366112 IHWXJTJVAPSYPT-UHFFFAOYSA-N 474.513 4.236 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccc(OC)cc3c2=O)cc1 2687979 RZYUTQMNEJFFKN-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2 3214695 STBCITRUUNZMPX-QGZVFWFLSA-N 490.647 4.151 0 40 JIAB COc1ccc(C(=O)Nc2sc3c(c2C(=O)OCC(=O)NC2CCCC2)CCCC3)cc1 3283671 AGKAFDFQURAZTR-UHFFFAOYSA-N 456.564 4.103 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(F)cc1 3547152 REASYQMHMBFBTL-UHFFFAOYSA-N 454.523 4.157 0 40 JIAB Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12 8790939 GUICNLYAINWSET-LBPRGKRZSA-N 484.302 4.409 0 40 JIAB biogenic Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@@H](C(=O)NCCC(C)C)c1ccco1 8828637 PHIRREUMOBZBES-HSZRJFAPSA-N 492.605 4.240 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OCC)c(F)c3)cc21 9172230 DWHWATKWGDRMFH-UHFFFAOYSA-N 450.532 4.187 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc(=O)c2c1 9194542 FRWXGAXEUFOTGA-UHFFFAOYSA-N 454.548 4.172 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1cccc(-c2nc3ccccc3s2)c1 9216964 YMWMIROYHCSMIW-SANMLTNESA-N 484.537 4.132 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C1c2ccccc2Oc2ccccc21 9390578 QEQBPHGBRNRNCW-UHFFFAOYSA-N 484.961 4.237 0 40 JIAB CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cc(Br)c(O)c(OC)c1 9409233 KSFALIJNQBKMPS-LJQANCHMSA-N 458.312 4.214 0 40 JIAB COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCCN(C)C)o2)cc1OC 9409879 GLFXTFABIAISRX-WYMLVPIESA-N 471.579 4.059 0 40 JIAB CCOc1cc(Br)c(Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1OCC 9464300 NBTCYXCDKGOOSJ-UHFFFAOYSA-N 469.339 4.190 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc2ccc(OC)cc2[nH]1 9466924 JUUMKMMRWDLSAN-UHFFFAOYSA-N 455.458 4.346 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)Nc3cccc(C(=O)NC4CC4)c3)s2)cc1 9469954 NEHGWLNLEHYHQP-UHFFFAOYSA-N 453.593 4.467 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)cc2)cs1 9603978 UTWVZWRXUMGJMY-UHFFFAOYSA-N 453.545 4.442 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cccc(S(=O)(=O)N2CCCC2)c1 9619426 ZJXICNZNKPRTCA-UHFFFAOYSA-N 479.389 4.275 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc(OC)c1OC 9738491 MDMPGEOBDDQAHU-UHFFFAOYSA-N 496.585 4.415 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCc1ccc(C(=O)N2CCCCC2)cc1 9751469 WLNLBGATRYPZBY-UHFFFAOYSA-N 492.626 4.129 0 40 JIAB COc1cc(-c2ccc(SCC(=O)NCc3ccccc3Cl)nn2)cc(OC)c1OC 10220846 FRXIRSUPTQYYPQ-UHFFFAOYSA-N 459.955 4.231 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(S[C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)nc1 10867973 QPXRQQNISTYYTH-ZDUSSCGKSA-N 477.530 4.130 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(F)c4)on3)cc2)n1 11917475 FUXUCBWJZBIQAU-UHFFFAOYSA-N 481.509 4.249 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996858 VBQIZRIOLWLEFW-QGZVFWFLSA-N 479.480 4.189 0 40 JIAB Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)Cc3ccc(N4CCNC4=O)cc3)C2)n1 12159549 RYNLUUQAZZDNKY-NRFANRHFSA-N 473.552 4.069 0 40 JIAB CC[C@H](NC(=O)CN1CCC[C@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 12327678 LUEWFYDJRLPDKW-RXVVDRJESA-N 458.400 4.367 0 40 JIAB Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccc(S(=O)(=O)N2CCCCC2)c1 12374342 XVXBPTBGWXKDJD-UHFFFAOYSA-N 491.038 4.285 0 40 JIAB COCCNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3cccc(C)c3)nc2c1 12414783 BYHPXXYYEBICMJ-UHFFFAOYSA-N 473.598 4.422 0 40 JIAB Cc1ccc(Nc2nn(CC(=O)Nc3cccc(F)c3)c(N)c2S(=O)(=O)c2ccccc2)cc1 12415472 IWLLEOMQVYYKBS-UHFFFAOYSA-N 479.537 4.128 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCCC(=O)N3CCC(Cc4ccccc4)CC3)c(=S)[nH]c2c1 12416142 HYQSZMIZOMDKRR-UHFFFAOYSA-N 479.602 4.107 0 40 JIAB C[C@@H](C(=O)O)n1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1-c1cccs1 12997065 SBEMGZHBWXXCDS-SGTLLEGYSA-N 478.596 4.158 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)Cc3nnc4n3CCCCC4)cc12 13008492 OALKFHYCEBTXBB-UHFFFAOYSA-N 452.559 4.184 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13031641 HVHTVNCLBZJSTI-HSZRJFAPSA-N 465.579 4.018 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)nc1C 13038810 HMSLVLXKXSEUMC-UHFFFAOYSA-N 473.576 4.014 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1C[C@@H]1CCCO1 13139979 CJXQFGTWDWBYMT-QFIPXVFZSA-N 486.996 4.216 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13507570 OCJCRMTYIHSCKP-QHCPKHFHSA-N 483.952 4.479 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)ccc1OCc1ccccc1 14167619 YSGMQJIHRBZNQD-IBGZPJMESA-N 487.556 4.110 0 40 JIAB COCCN(Cc1ccccc1)C(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1c1cccs1 14249615 DEVNOLNXACDDKF-HHHXNRCGSA-N 480.630 4.388 0 40 JIAB O=C(NCc1nc2ccccc2n1C[C@H](O)COc1ccc(Br)cc1)c1ccccc1 14289190 CAGDHMWRWLVULB-IBGZPJMESA-N 480.362 4.169 0 40 JIAB Cc1ccc(C)c(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 15154859 WCBRYWPWGFHPED-KRWDZBQOSA-N 478.998 4.315 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N[C@H](C)c3ccc(F)cc3)c2c1C 15169129 PZYSLYYCBVGJIH-OAHLLOKOSA-N 458.559 4.321 0 40 JIAB O=C(Nc1ccccc1)Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1 15880533 NAKFHVIWUHUJHR-UHFFFAOYSA-N 455.971 4.332 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 15987116 FQIAEJAYBFXPOH-KEZOAJOQSA-N 451.526 4.334 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cccc(OC)c4)ccc32)cc1 16954459 JEHLDUMKFCSGBV-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB O=C(Cn1cc(S(=O)(=O)Cc2ccc(Br)cc2)c2ccccc21)N1CCCC1 17200855 KSNILXAVGKNODW-UHFFFAOYSA-N 461.381 4.000 0 40 JIAB O=C(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 18005590 IPEASBGTYHVIGY-UHFFFAOYSA-N 477.417 4.128 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 19818264 LGKAFEHJGAHDMV-DNQXCXABSA-N 495.576 4.224 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 20104399 JDIMYSPJSOVWSP-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 20802386 DNQQPBVLJQNJJW-RBUKOAKNSA-N 462.333 4.105 0 40 JIAB CCCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nc2ccccc2c1=O 21468694 UFNLTLMFCCPTFU-HXUWFJFHSA-N 465.575 4.034 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)c1 22536922 PDHCIWJNLBYTNY-SFHVURJKSA-N 456.539 4.500 0 40 JIAB CC[C@H](c1nnc(SCC(=O)c2ccc3nc(O)oc3c2)n1Cc1ccccc1)N(C)C 23936725 ILIBTZLUSWEMSY-GOSISDBHSA-N 451.552 4.161 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(C(=O)c5cccs5)CC4)cc3)ccc12 32716904 DSHALRFCHQIECI-UHFFFAOYSA-N 488.565 4.340 0 40 JIAB CN(Cc1cccc(NC(=O)c2cnn(-c3ccc(O)nn3)c2C(F)(F)F)c1)C(=O)OC(C)(C)C 32913561 DMXHPKDCTMRVOG-UHFFFAOYSA-N 492.458 4.006 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Cl 33325629 WKFSOSSJVDAEJJ-QGZVFWFLSA-N 459.955 4.132 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C 34888689 KXKSQYBBXBZFEI-CYBMUJFWSA-N 461.950 4.138 0 40 JIAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35263705 KNMHCDIFIOFHCM-UHFFFAOYSA-N 465.918 4.033 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(OC)cc1)=N2 35372732 UYCMMSONNRFVGE-UHFFFAOYSA-N 472.561 4.359 0 40 JIAB C[C@H](N[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(Br)cc1 40161545 CDWMYOUYECQSKD-DLBZAZTESA-N 494.455 4.302 0 40 JIAB CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 43191416 CBGUOGMQLZIXBE-QLGZMUPNSA-N 466.977 4.103 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 44857229 AZWQQMKRCXCRBN-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 44904586 YXEOYMFSUIPPTB-MRXNPFEDSA-N 451.957 4.393 0 40 JIAB O=C(c1ccccc1F)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1 44974750 ZJNDUTMBZDXEFQ-UHFFFAOYSA-N 497.573 4.337 0 40 JIAB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 48313530 JBQTZCIHCYFCQD-UHFFFAOYSA-N 498.476 4.372 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(Cl)c(F)c4)no3)c2=O)cc1 48986471 OPYQKZKKWFSERB-UHFFFAOYSA-N 468.897 4.413 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N([C@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2 53356691 VTKNXZSQRWVHRK-WNCULLNHSA-N 456.542 4.292 0 40 JIAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(OC)c(OC)c2)=N1 57401856 LOBCINWYXQBYNF-UHFFFAOYSA-N 462.959 4.113 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1 58174455 JILXYNDYVZJWMR-OAQYLSRUSA-N 450.926 4.380 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(O)cc1 62569619 WOCSPDMGDMNGTK-MRXNPFEDSA-N 481.574 4.195 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccc(F)cc2)cc1 64817366 IJIWDEPWGXRKIH-UHFFFAOYSA-N 479.581 4.402 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986361 LXRQWIXKFZJNSK-XMMPIXPASA-N 466.559 4.161 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c(=O)c2[nH]1 67236188 CSSAZZBCQZTHJQ-UHFFFAOYSA-N 462.453 4.424 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1)c1ccccn1 71804968 RYOCSTBCJUXTRT-UHFFFAOYSA-N 464.525 4.085 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCC[C@H](N(C)C)C3)c2)c1 95408057 UBVXGHWHQGQKGF-AEFFLSMTSA-N 450.004 4.052 0 40 JIAB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1 100444604 PQXKDMSYBGKCJA-DXBALXSTSA-N 492.689 4.256 0 40 JIAB in-vitro CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(C)ccc21 100820990 IPJFUWYIAYBJNS-GSWFEHRJSA-N 457.621 4.193 0 40 JIAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107448011 IZPKLWOLXUNOKO-NYPZGVBTSA-N 454.592 4.450 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2C)cc1 222688971 ZTOFDPXFCCENCH-SFHVURJKSA-N 466.559 4.366 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc2sncc2c1 222864694 QNNYLMJIUQRZKT-UHFFFAOYSA-N 451.573 4.346 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1 223030716 FUMPVLYKBCEROC-CQSZACIVSA-N 453.764 4.035 0 40 JIAB COc1cccc(N(CCCC(=O)NCCCc2cccc3ccccc23)S(C)(=O)=O)c1 223130437 UFQMYBYOZADNJL-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223472239 RONWBTNHRZRTOV-DHIUTWEWSA-N 455.543 4.138 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)c(C)c1 223917377 OCTCZUORXUPAET-SFHVURJKSA-N 461.400 4.388 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(=O)N1CCC(C)CC1 224326152 XKRNPYCHNZYTDD-UHFFFAOYSA-N 476.664 4.255 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](c3ccccc3)c3cccc(C)c3)s2)c1 224474668 WSPNPHSCUVEHTF-NRFANRHFSA-N 478.599 4.475 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224659707 ZNFASMRBQSUURB-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccccc1Oc1ccccc1 224912616 ZXPULJPNSBESEW-UHFFFAOYSA-N 468.575 4.220 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225220520 WFHAKAPKPKPFRH-HNNXBMFYSA-N 477.077 4.431 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)c(C)c1 225461922 JANLQFSCCRSWFQ-CQSZACIVSA-N 498.215 4.062 0 40 JIAB O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225474499 GIUKGNIBLUOAET-UHFFFAOYSA-N 466.582 4.356 0 40 JIAB biogenic,in-vitro C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245228377 TYELANYQHCWJKM-DVSDUFGPSA-N 454.567 4.102 0 40 JIAB O=C(N1CCC2(CC1)C[C@@H](Oc1ccccc1F)CO2)C1(c2ccccc2F)CCOCC1 257246911 IWLVIZDVFJJJOA-LJQANCHMSA-N 457.517 4.242 0 40 JIAB O=C(C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257270761 MVODMHFGUKCYSI-RXVVDRJESA-N 484.971 4.010 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccccc3OCC(=O)O)CC2)C[C@@H]1Cc1cccc(F)c1 257323477 WKIYARKGCLLTJF-QFIPXVFZSA-N 496.579 4.011 0 40 JIAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1 257337310 YSGUKEDBUDMEFJ-QFIPXVFZSA-N 459.598 4.151 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 408560326 OMKFBOJBKXKWMC-QGZVFWFLSA-N 450.988 4.313 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)n2C)c1 408597117 WIGYDHZFZUVFBN-UHFFFAOYSA-N 454.552 4.000 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408622391 NNSSHPFRXZRGAQ-SECBINFHSA-N 471.284 4.326 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408658705 KCCRKQVGTSQVOP-FFZOFVMBSA-N 478.932 4.063 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408663068 NKUNNLWNHHWDAU-SJQPQTGYSA-N 486.568 4.106 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3C)C(=O)[C@H]2C1 408664218 OCQZNDUURIUNCZ-QDSKXPNFSA-N 486.568 4.416 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408670417 SGDVDHGISWDPIB-QXQTZIGYSA-N 494.547 4.334 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc(F)c(F)c1 408694534 JFKDHSRNWLVAIU-UHFFFAOYSA-N 483.389 4.087 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 409060545 UIZJULOWWIFGGW-SEKQKOPYSA-O 462.957 4.063 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409060606 VHLAEMKLROJIKR-SHWDWQDGSA-O 476.984 4.488 0 40 JIAB Cc1ccc(OCCSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377590 IOQDXHQLNQRRSA-UHFFFAOYSA-N 453.564 4.098 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1c[nH]c2ccccc12 524730623 PSVGTXCWVZPADU-SANMLTNESA-N 464.525 4.032 0 40 JIAB biogenic COC(=O)C[C@H](c1ccc(F)c(F)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524734825 QUZRWHKAUDQVAP-AKJBCIBTSA-N 499.466 4.302 0 40 JIAB COc1ccc([C@@H](NC(=O)N[C@@H](CCSC)c2nnc3ccccn23)C(C)C)cc1OC 604418875 QSDDSCTYOLPTLC-UWJYYQICSA-N 457.600 4.237 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)COc3ccccc3F)C2)C1=O 643561202 BQDNBFZHIHYFCU-HHHXNRCGSA-N 468.569 4.077 0 40 JIAB CC(C)C(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1 643580282 AQJKLSYJMILUKM-UHFFFAOYSA-N 479.621 4.430 0 40 JIAB CC(C)c1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)n[nH]1 643588071 VBSHMPGNGLCFBQ-UHFFFAOYSA-N 452.599 4.019 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3cccs3)n2)C2CCCC2)cc1 887198 UHZJAHRQHXZUEB-XMMPIXPASA-N 492.649 4.281 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)cc1OC 929759 DQZWBWBRNKANCM-UHFFFAOYSA-N 464.591 4.276 0 40 JIAB CC1(C)Cc2c(sc3nc(N)n4c(SCC(=O)Nc5ccc(Cl)cc5)nnc4c23)CO1 2343251 BZPKIZUNWWOOPG-UHFFFAOYSA-N 474.999 4.157 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2cccs2)c1C 2649853 XWTVKDYMNSPMQM-QHCPKHFHSA-N 468.644 4.414 0 40 JIAB CC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2OC)c1 3024569 UQXPKITZDNAXMX-SFHVURJKSA-N 456.539 4.386 0 40 JIAB O=C(COC(=O)CCc1nc2ccccc2s1)Nc1ccc(I)cc1 3289377 IUBYTJMOMKHDKE-UHFFFAOYSA-N 466.300 4.015 0 40 JIAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1)c1cc[n+]([O-])cc1 3302247 OXJJHGNGLJZIDU-UHFFFAOYSA-N 479.945 4.487 0 40 JIAB O=c1c2c3c(sc2nc(SCc2cc(=O)n4ccsc4n2)n1Cc1ccccc1)CCC3 3326049 NUEFNYPJVJTTFV-UHFFFAOYSA-N 478.624 4.357 0 40 JIAB O=C1S/C(=C\c2cccc(Br)c2)C(=O)N1CCNC(=S)NCc1ccccc1 3333053 YFLJGOCEGGFCRU-ATVHPVEESA-N 476.421 4.150 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(-c2ccccc2F)o1 3408590 FYEOZOCCVIPMGT-UHFFFAOYSA-N 468.432 4.084 0 40 JIAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OCC)c4)c(=O)n3n2)cc1 3636998 YKZVIRURCCLCFG-JWGURIENSA-N 465.575 4.342 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)c1 8589197 SWIFSALJHXZNGM-UHFFFAOYSA-N 453.498 4.213 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NC2CCCCC2)c2ccccc23)c1 8595703 KSMQBAMAKVDSIK-AREMUKBSSA-N 463.603 4.032 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 8709120 BMHOOBOWDUTXTA-OAQYLSRUSA-N 493.526 4.335 0 40 JIAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](Cc4ccccc4)C[C@@H]32)C1=O 8773753 OATGMABRWHPTOA-LAUBAEHRSA-N 485.506 4.126 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)cc12 8824821 YJQHZWLXYGMNEX-UHFFFAOYSA-N 495.944 4.479 0 40 JIAB CCc1cc(I)ccc1NC(=S)NC(=O)COc1ccccc1C 8831347 BYJGROXDPOHJFH-UHFFFAOYSA-N 454.333 4.054 0 40 JIAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 8880164 IFLKWZQSGGHYNU-UHFFFAOYSA-N 462.527 4.373 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC[C@H](C)C3)cc21 9119282 JQNHDGFOJMWRIO-INIZCTEOSA-N 458.555 4.238 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132493 SLJZSRBIQTVMNC-YJBOKZPZSA-N 463.559 4.291 0 40 JIAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OC 9252521 SRELLVXLDZJEGO-FTJBHMTQSA-N 496.567 4.389 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)c1ccc(-c2ccccc2)cc1 9257977 BWPSCHVSMNWNDX-MRDQGFSESA-N 459.571 4.376 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303550 MCGGFUXRLGXWRS-INIZCTEOSA-N 472.640 4.289 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nnc1-c1cccnc1 9338754 VAUDULHNSNFQPX-FQEVSTJZSA-N 487.585 4.028 0 40 JIAB COc1cccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)c1 9369122 UQCNCEQWMXFCOX-UHFFFAOYSA-N 479.381 4.292 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C 9384982 UWVTXFRFKSHFGU-UHFFFAOYSA-N 468.531 4.057 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c(C)n1Cc1ccco1 9464813 TYZORJSINVJEPU-JOCHJYFZSA-N 464.547 4.362 0 40 JIAB C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9467596 ONBBXZVBYOTDFV-OAHLLOKOSA-N 488.949 4.318 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)N1CCCCC1 9469454 YBKHDIZJURKAJX-INIZCTEOSA-N 483.569 4.413 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)ccc2C)cc1 9562670 IMRUSOIMOLSJAW-UHFFFAOYSA-N 479.558 4.184 0 40 JIAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc1 9599728 XVSOPKXWCRKKKK-UHFFFAOYSA-N 477.652 4.050 0 40 JIAB Cc1ccc(Cn2c(=O)n(CCCCC(=O)NCCc3ccccc3)c(=O)c3ccccc32)cc1 9617120 DRJBBMOGAVRFNP-UHFFFAOYSA-N 469.585 4.049 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)C[C@@H](C)O1 9643299 KMXZZLGUMKWMOB-WOJBJXKFSA-N 464.587 4.328 0 40 JIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)c1OC 9661268 QUWTVTQNYHZDAE-UHFFFAOYSA-N 483.532 4.196 0 40 JIAB CCn1c(S[C@H](C)C(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9793667 OWXOXVCPJKBZBJ-GOSISDBHSA-N 486.663 4.028 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c(OC)c1 9829925 OGMHBENEZHRWGI-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB COC(=O)c1ccc(CNC(=O)CN(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 11343875 IYHHABDLLJMBGJ-IBGZPJMESA-N 459.546 4.035 0 40 JIAB COc1ccc(COc2ccc3c(C)c(CC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2)cc1 11867104 AKZQULGYZCMNOE-PBBNMVCDSA-N 491.584 4.385 0 40 JIAB biogenic CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1 12401637 GYGVKNHCAWTPDX-IMKZUMICSA-N 472.541 4.057 0 40 JIAB biogenic COc1ccccc1N(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12567848 QLECULCFDQPVOC-UHFFFAOYSA-N 470.513 4.469 0 40 JIAB Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1 12693610 HVNMYZSCXFCTEL-QGZVFWFLSA-N 455.536 4.138 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1C 12750147 HLSJIVAZZSDASU-KRWDZBQOSA-N 493.610 4.053 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 12775425 MMCKURKZRYKKHX-XMMPIXPASA-N 485.581 4.058 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12775830 CJSWNPWTUFVISM-SANMLTNESA-N 487.669 4.472 0 40 JIAB CSCC[C@@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(C)c(C)oc32)oc1=O)C(=O)NCC(C)C 12890307 AMKHMNVEEVGRFL-LJQANCHMSA-N 486.634 4.325 0 40 JIAB biogenic CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 12931528 MKYPTINADPDGQO-NRFANRHFSA-N 471.395 4.325 0 40 JIAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12944569 YAYLOJJOABSZOG-OAQYLSRUSA-N 468.953 4.286 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)NCCc1c[nH]c2ccccc12 13120774 UQKPWCICSCMPRG-SFHVURJKSA-N 497.020 4.161 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495715 VLENSNOGSFDACG-QHCPKHFHSA-N 498.543 4.038 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)o1 13507498 ZGEKSWVKBHWWAW-DEOSSOPVSA-N 481.524 4.273 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)N(C)C)cc1 14093328 NBGQZRIDQTWXAM-VWLOTQADSA-N 455.562 4.035 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4cc3OC)cc2)CC1 14276758 SYVUGTJXGWQJSR-UHFFFAOYSA-N 476.602 4.034 0 40 JIAB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)c23)cc1 15168332 PVUHMHAELCEJRH-UHFFFAOYSA-N 484.578 4.017 0 40 JIAB O=C(NCc1ccccc1)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2 15520094 ATRLVKNZDHODBJ-UHFFFAOYSA-N 471.560 4.266 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c1 16045878 SENORUJFEOIKKL-UHFFFAOYSA-N 471.962 4.129 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 17847401 QPHRUZFYKHYIOZ-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1cccc2nsnc12 19077506 BGBNSKHAOCEPBG-UHFFFAOYSA-N 483.962 4.427 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1cccc(Cl)c1Cl 19935299 GADKWPNNKHZRGL-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004607 TVJGCHDMCXIZAC-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1Cl 20008041 XJWNNZKLWZHRDA-HXUWFJFHSA-N 462.930 4.016 0 40 JIAB CCOC(=O)c1c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2n(C)c1=O 20365695 VHSWLXRHUYPGOW-UHFFFAOYSA-N 494.901 4.109 0 40 JIAB Cc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 20455090 CCJMFZKORGRZKO-IBGZPJMESA-N 469.582 4.438 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(Cl)c1 20460554 YJEHVWKILYKOQY-UHFFFAOYSA-N 484.021 4.259 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 22415796 CAXZKCKYQCCANO-MRXNPFEDSA-N 466.987 4.177 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 22712000 OUTHTFHXZPBHQQ-LBPRGKRZSA-N 475.636 4.142 0 40 JIAB O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(I)cc1 23172618 JZXXUXVVZZLZCH-UHFFFAOYSA-N 484.340 4.406 0 40 JIAB CC(=O)NCc1ccc(-c2nc(NC(=O)c3cncc(Br)c3)sc2C)s1 30157283 YRKUJGPPOWKIJY-UHFFFAOYSA-N 451.371 4.226 0 40 JIAB COc1ccccc1-n1cnn(CN2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1=S 31784241 HCKQOTOBZICOGV-IBGZPJMESA-N 491.621 4.107 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)c1 33744942 MHTLFQJKXIRERL-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccc(Cl)cc1Cl 33797522 WCLHOPRRGXSPGW-SECBINFHSA-N 456.178 4.283 0 40 JIAB COc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 33937240 AATGKHJOJIFPHB-NOZRDPDXSA-N 494.640 4.234 0 40 JIAB Cn1cc([C@@H](C(=O)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc(C(=O)O)ccc21 36355014 TYTGRVQOLJNXNS-MHZLTWQESA-N 483.568 4.409 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccccc4C)no3)CC2)ccc1OC(F)F 40080803 PSNNMFBCNKVOCG-CSKARUKUSA-N 484.503 4.013 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCCc2c(NS(C)(=O)=O)cccc21 40134598 YUHRNNNZKNHICE-LBPRGKRZSA-N 487.803 4.221 0 40 JIAB O=C1C[C@@H](C(=O)Nc2ccccc2Cl)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400263 CJFJVGHCTJAYCB-GFCCVEGCSA-N 477.830 4.250 0 40 JIAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n21 41077156 INMBLXFVSBGHMH-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB O=C(CSCc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 44904008 RBACOHPOHNXONW-UHFFFAOYSA-N 453.391 4.300 0 40 JIAB Cc1ccc2c(Nc3ccc(I)cc3)c(C(=O)N3CCSCC3)cnc2n1 49004947 CHOOQRRKSYCYQK-UHFFFAOYSA-N 490.370 4.475 0 40 JIAB CCN(CC)C(=O)CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1 57290145 QNXMHIACLPOHCE-UHFFFAOYSA-N 486.645 4.411 0 40 JIAB COc1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1Cl 57487061 CLHWYPZVFKTJCV-UHFFFAOYSA-N 452.854 4.235 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccnc(F)c3)ccc2N2CCCCC2)cc1 62569624 BNCVLTQDNIDWOU-UHFFFAOYSA-N 484.553 4.273 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 67291936 LSDSHGSFPUYPMK-UHFFFAOYSA-N 483.524 4.190 0 40 JIAB Cc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)c1 79112156 VXNRELOAAYFBOQ-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5cccc(Cl)c5)no4)ccc3c2=O)c1 85601881 PUYKUSDXIVKWBL-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB O=C(c1ccc(Oc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 89845823 IHHVOFKACCQPDA-UHFFFAOYSA-N 462.980 4.341 0 40 JIAB COC(=O)C[C@@H](c1cc2ccccc2n(C)c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96113866 IJNKHBFXCYEXOW-SFHVURJKSA-N 497.503 4.418 0 40 JIAB biogenic Cn1c(=O)[nH]c(=O)c2c1nc(Sc1ccc(F)cc1)n2CCCSc1ccc(F)cc1 96306457 FBESKONYEFMJIJ-UHFFFAOYSA-N 460.531 4.035 0 40 JIAB C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101446235 UCDVLCYULQWNDH-AQNXPRMDSA-N 453.608 4.000 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(C)cc1 223017721 QASSXKDWKRPHPE-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 223024145 MVSWOVRYPVXBAM-HNNXBMFYSA-N 467.404 4.375 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2 223143214 USQPVMYPDRFSNS-DEOSSOPVSA-N 458.599 4.373 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCOc1ccc2ccccc2c1 223600397 GHJXKCXTSNJLOW-UHFFFAOYSA-N 478.545 4.369 0 40 JIAB Cc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCC2)c1 223806742 BZYGOUCHZLLTPK-HXUWFJFHSA-N 450.579 4.175 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224025546 YOKDYWDWAPOTTK-DNQXCXABSA-N 484.537 4.476 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1C(=O)N1CCCCC1 224159655 QDGFYEXPGUWRPE-UHFFFAOYSA-N 483.055 4.354 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224677541 JEZALAFJSVGGAO-HSZRJFAPSA-N 478.058 4.187 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 224783071 MRQYFDXPOULVET-UHFFFAOYSA-N 486.556 4.399 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224813543 MVVUKXBSBANCDU-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCCC2)c1 224952074 JPDVVQYTOKORQV-HXUWFJFHSA-N 480.605 4.265 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NS(C)(=O)=O 225444760 GUTZGVUGKSVBHH-RBUKOAKNSA-N 458.634 4.309 0 40 JIAB CC(C)Oc1cccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225552078 PCZVYAOZAODHFO-FQEVSTJZSA-N 479.042 4.277 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H]5Sc6nc(O)sc6[C@H](c6ccco6)[C@H]45)[C@H]3C2=O)cc1 251449664 CKDGPSZNZCCFFV-ASJNEWTDSA-N 464.568 4.428 0 40 JIAB COc1cccc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C(C)=O)c1OCc1ccccn1 257225191 FFFYGAMGRFXCPU-OZXSUGGESA-N 451.567 4.065 0 40 JIAB Cc1cc(Nc2cc([C@@H]3CCCN3C(=O)C3(NC(=O)OC(C)(C)C)CCCCC3)nc(C)n2)[nH]n1 257302175 SBUORLSNMGJYIK-IBGZPJMESA-N 483.617 4.451 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 260746072 QUODVAQKPAKZMR-KXBFYZLASA-N 453.004 4.333 0 40 JIAB CN(Cc1ccccn1)C(=O)c1nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 306139895 UDNVPPXHQMPHBN-OAQYLSRUSA-N 453.546 4.021 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1 408630310 RNHGKGQKRGNCDT-NSHDSACASA-N 450.866 4.161 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3C)C(=O)[C@@H]2C1 408642390 OLUMUAMDFFERGT-AJSBUHFISA-N 472.541 4.108 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c(C)c3)CC2=O)c1 408647769 XKMDUILONBVZJO-FLDNMOITSA-N 486.568 4.272 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408656682 NZKFMDODVYZOID-OAHLLOKOSA-N 493.343 4.095 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408670269 WZZUCPCIKMPCFO-FJAKRLOMSA-N 486.446 4.036 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1F 408682402 YCRKISMAORTARH-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409062066 MTBNPLJRWPWGPD-MYPDDRRYSA-O 497.800 4.427 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409123524 GURINQQCEHDKSM-ZWKOTPCHSA-N 451.596 4.067 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Br)cc1F 409196407 URAIIRBYDNYFRI-UHFFFAOYSA-N 493.354 4.084 0 40 JIAB C[C@@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 409412722 ZNHAGHINUJEMOK-AWEZNQCLSA-N 461.436 4.198 0 40 JIAB CC(=O)N1CCC2(CCCCN(Cc3ccccc3)CCOc3ccccc3C(=O)N(C)C2)CC1 2037978506 ZJHSHGYXTGAPPJ-UHFFFAOYSA-N 477.649 4.452 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 914844 PKESTWGYTWONCO-UHFFFAOYSA-N 475.570 4.134 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 923446 ZSBLOYKBPQJMTA-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1OC 2096727 FWMJRHTXZIXOPB-NEKDWFFYSA-N 481.552 4.070 0 40 JIAB biogenic CC(=O)c1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1 2223696 PNLTWQIDFDSEPD-UHFFFAOYSA-N 450.564 4.049 0 40 JIAB COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC(=O)[C@@H]4CCCC[C@@H]43)c2n1 2792208 CXUYXNNNFDSDTE-QAPCUYQASA-N 454.477 4.316 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12 3453157 RBYIMXNASLXXRG-IBGZPJMESA-N 483.373 4.204 0 40 JIAB CCOCCCNC(=S)N(CCc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6195279 RYBXCHDGLTWZJQ-UHFFFAOYSA-N 451.636 4.491 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(OC)c(OC)c(OC)c1 6905466 ZEHUSYWMUOICLS-UHFFFAOYSA-N 492.985 4.002 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1 8612074 RWTAXUOXIZGCMY-UHFFFAOYSA-N 462.984 4.319 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccc4c(c3)CCC4)c2)c(=O)n(-c2ccccc2)n1C 8744970 KTVVLNGODAZHMA-UHFFFAOYSA-N 480.568 4.407 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F)c1cccc(Cl)c1 8810282 GNTIGIAFYSGJJL-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2cccc(SC)c2)ccc1OCC(=O)Nc1ccc(F)cc1 8824848 JGVBUZJXNZKSEG-UHFFFAOYSA-N 498.532 4.369 0 40 JIAB O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)Nc1ccccc1I 9198112 YWOARNOGCAZWLZ-UHFFFAOYSA-N 470.723 4.461 0 40 JIAB Cc1csc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)n1 9220031 OEBHYKSKCGJRHC-UHFFFAOYSA-N 456.376 4.489 0 40 JIAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)n1 9302559 RJZMGSHQPCGNCZ-CYBMUJFWSA-N 479.031 4.232 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 9364866 MLHZWMPZYZYUBX-UHFFFAOYSA-N 452.558 4.220 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCCC1 9426083 HUJPBXCTUSHDHA-UHFFFAOYSA-N 464.587 4.322 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9546685 VUOQKWLCXSTRHD-OAQYLSRUSA-N 484.629 4.218 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N(C)Cc2ccccc2N2CCOCC2)cs1 9547788 ZBSYWBODGOKUQW-OUKQBFOZSA-N 476.602 4.336 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C 9587094 ZSGLHLVORVZQKA-UHFFFAOYSA-N 497.573 4.048 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c(C)c1 9633336 NITDSYPEOSNINJ-UHFFFAOYSA-N 459.527 4.462 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)Cc3ccc4c(c3)CCCC4)n2)cc1)S(C)(=O)=O 9671676 ZFQJCMUVZPERTD-UHFFFAOYSA-N 455.605 4.266 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(Cl)c1 9857062 SEDLCZQJIWZMMJ-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 10301285 IKSINSWTBIHJOK-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 10448883 AVJQYTRLLITRQV-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)c1 12543193 DNZSSIPOBJACBJ-UHFFFAOYSA-N 477.634 4.227 0 40 JIAB COc1ccc(NC(=O)c2ccc(NCc3nc(N)nc(Nc4ccccc4C)n3)cc2)cc1 12554258 LXJLRYFULKUSJL-UHFFFAOYSA-N 455.522 4.379 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NC(=O)Nc3ccc(C)cc3C)nnc2N2CCCC2)cc1 12632973 YUYALHCKKSVNPO-UHFFFAOYSA-N 464.595 4.233 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12680438 CMKPMPYOMKSWEW-NRFANRHFSA-N 473.982 4.301 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)CSc1cc(C)ccc1C 12750233 YUICDSUWZAEDJD-UHFFFAOYSA-N 450.626 4.463 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 12778141 GPZPZAAAUNADMX-KRWDZBQOSA-N 499.639 4.259 0 40 JIAB CCc1ccc([C@@H](NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2cccs2)cc1 12943205 OOIIWFUYAHHJOI-RUZDIDTESA-N 460.603 4.426 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1 12997193 MDAHJBAUXGQEFW-UHFFFAOYSA-N 472.876 4.047 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N(C)Cc3cccc(Cl)c3)c2c1C 13040953 MBPNKKVKPOAIJJ-UHFFFAOYSA-N 475.014 4.298 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC 13145488 PZXNDOGPQJMJEC-UHFFFAOYSA-N 491.569 4.491 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500875 OKAIJRAYQLFBIP-GMAHTHKFSA-N 466.630 4.491 0 40 JIAB COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C4)cc1OC 13639329 ZEQQVBOCOATJQI-KRWDZBQOSA-N 474.517 4.047 0 40 JIAB COc1cc(-c2nc(C)c(C(=O)Nc3ccc(Cn4cncn4)cc3)s2)cc(OC)c1OC 13735636 FZFFDCNGTKGPAE-UHFFFAOYSA-N 465.535 4.036 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 13739567 PFKFGWQZMFKZPT-AXDAOFHDSA-N 456.567 4.129 0 40 JIAB COCCN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1nnc(-c2cccs2)o1 14075413 HKIRAFWFIVFCLL-UHFFFAOYSA-N 484.578 4.317 0 40 JIAB COc1ccc(C2=NN(C(=O)CN(C)Cc3cnn(Cc4ccccc4)c3)[C@@H](c3ccco3)C2)cc1 14094976 CQPLSDURKRJEDN-AREMUKBSSA-N 483.572 4.343 0 40 JIAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 14688223 MEQCBQYYWBPOMC-UHFFFAOYSA-N 481.456 4.180 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1Cc2cc(Cl)ccc2O1 15607785 VXQDHTGFPBVCOZ-JOCHJYFZSA-N 478.998 4.244 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CSc4ccccc4)cc3)nc2s1 15772393 XRHWQVTVMMOXEP-UHFFFAOYSA-N 494.598 4.191 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NC1CCCCC1 16840246 FGCGOPAWRDMICG-UHFFFAOYSA-N 467.997 4.484 0 40 JIAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4C[C@@H](C)O[C@H](C)C4)ccc3c2=O)c1 19912267 HWWPDKXFKAZFQL-AQNXPRMDSA-N 453.535 4.051 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2cc(C)ccc2C)cc1 20061195 DHIISAQZCHLABL-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 20460506 GHOUXMCVAIDRPR-GOSISDBHSA-N 468.575 4.328 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1C 20461106 OGOFPPHYRWJXMQ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCn1c(SCC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)nnc1[C@@H]1C[C@@H]1c1ccc(Cl)cc1 20602331 BJMOYXGMSRESBW-SPYBWZPUSA-N 487.935 4.174 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1 21465100 UPYGUTYYKOLUOK-QHCPKHFHSA-N 490.585 4.115 0 40 JIAB COc1cccc(Cc2cnc(NC(=O)[C@@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)s2)c1 22417042 YLHDJVSJKMONOE-QHAWAJNXSA-N 467.591 4.047 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c(Cl)c1 22512590 FRDLKOSPHAUCJG-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 23018415 KMLOTGCTUVQOFE-UHFFFAOYSA-N 486.509 4.345 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)c1 23055293 HTXAHRGQPIZQBT-UHFFFAOYSA-N 464.547 4.014 0 40 JIAB CNc1nn(CC(=O)Nc2ccc(C)c(Cl)c2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125508 FZOWMFYFCPNUTR-UHFFFAOYSA-N 472.336 4.478 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608774 BANQINMBBYKYAS-KRWDZBQOSA-N 492.041 4.049 0 40 JIAB CCN1CCN(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1 25357935 KVLLSMXEXAOOHC-UHFFFAOYSA-N 453.970 4.007 0 40 JIAB Cc1ccc(C(=O)NCCNC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1F 26644599 XCDMVKCXDUOTLR-UHFFFAOYSA-N 488.515 4.288 0 40 JIAB COc1ccc(C(NC(=O)CN2CCC[C@@H](C(=O)Nc3ccccc3)C2)c2ccc(OC)cc2)cc1 27572000 OHXVACDXEUPRAS-HSZRJFAPSA-N 487.600 4.260 0 40 JIAB CCn1c(CCC(=O)Nc2nc(C)c(-c3ccccc3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 29924318 DEPFJTGEZPVWFL-UHFFFAOYSA-N 497.646 4.310 0 40 JIAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(I)cc1 32118980 RXAOLYPOYVUFMJ-UHFFFAOYSA-N 467.115 4.430 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 32640876 HEGTWTWJZVSGEF-MSOLQXFVSA-N 451.411 4.033 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(SCCC(=O)Nc3ccnn3C3CCCC3)nnc12 32870962 DGMPZSMTUQCLMW-UHFFFAOYSA-N 479.610 4.277 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287559 UXWSDBDJBWYJMW-UHFFFAOYSA-N 454.527 4.177 0 40 JIAB CCn1cc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCCCO4)n2C)c2ccccc21 35453980 OEEAUAJRQQTZDU-UHFFFAOYSA-N 477.590 4.027 0 40 JIAB CCN1CCN(C(=O)N(Cc2cccc3ccccc23)S(=O)(=O)c2ccc(C)cc2)CC1 36370497 OAEWTKSBGVFTNO-UHFFFAOYSA-N 451.592 4.097 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccccc4Br)c3C)cc(=O)n2o1 41089619 MDZXRWNHNQDFRW-UHFFFAOYSA-N 496.317 4.276 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 44904804 LACTVYGPPCPHPY-KRWDZBQOSA-N 465.015 4.158 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 44948713 JJGJBHIXFANUML-STQMWFEESA-N 475.394 4.043 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3[nH]ncc3c2=O)cc1Cl 51316568 ODHVGLHWCCBOJU-UHFFFAOYSA-N 469.954 4.118 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccccc2C(F)(F)F)c1C 67323415 GMKSXIQZUOIQMT-UHFFFAOYSA-N 451.836 4.458 0 40 JIAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 101493200 SAZJSMWBOZPESK-HDICACEKSA-N 451.007 4.481 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102761119 DKVYRRTUBAJEII-YPAWHYETSA-N 450.878 4.105 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 107175093 LFTONDLZUNVIIA-OETAKHSWSA-N 470.356 4.041 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5OC)c(=O)n42)c2ccccc2CC3)c1 198125304 FJDYDRKDJGAEHQ-DBXPASCUSA-N 480.589 4.336 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c2ccccc12 222575386 BZOUMGURPYTXSO-UHFFFAOYSA-N 466.490 4.103 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222727153 ZQHUFKVFVZWENB-UGSOOPFHSA-N 487.405 4.187 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223420175 VXVSLRRJCZCZEM-HXUWFJFHSA-N 452.979 4.274 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223616796 BQLAGURLQITALG-JOCHJYFZSA-N 460.983 4.233 0 40 JIAB Cc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCC2)cc1 223813551 OELAXDBBRBHYQD-FQEVSTJZSA-N 450.579 4.175 0 40 JIAB Cc1c(Br)cnc(NC(=S)NCc2ccc3c(c2)OCO3)c1Br 224044353 PYCMGLJZFCCNNX-UHFFFAOYSA-N 459.163 4.130 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224764349 KGJJKKKKJZSATF-INIZCTEOSA-N 450.988 4.404 0 40 JIAB COc1cccc(Oc2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1 225600858 RJMZHUYCYTWNIH-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1F 225607367 JSJDFJAIWOBADT-DQEYMECFSA-N 486.576 4.408 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1Cl 225667300 CSDCVEVABDDNMH-LBPRGKRZSA-N 463.050 4.041 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)ccc21 225726068 ZUYFUYXAIWNAND-UHFFFAOYSA-N 480.633 4.391 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 225746597 HEEMXYHMXZIYQA-KRWDZBQOSA-N 480.999 4.050 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1N1CCCC1=O 225750463 HVEHXHJKGXMRBR-UHFFFAOYSA-N 493.610 4.347 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCc3ccco3)ccc2n1Cc1ccccc1Cl 225807771 SDVKVAGOEWOGEQ-UHFFFAOYSA-N 462.980 4.269 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)S(C)(=O)=O)c1 225819325 XZDHLFRPUFRVFQ-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccnc(-c3cnn(C)c3)c2)C1 257284997 PFEZPOXABHNLTM-LJQANCHMSA-N 470.533 4.093 0 40 JIAB COCCC(=O)N[C@@]1(C)C[C@@H](c2ccc(F)cc2)O[C@@H](c2ccc(N3CCCC3=O)cc2)C1 257339703 ZCVMWCUMSMEMTQ-ZEVJAHDQSA-N 454.542 4.457 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)C2)cc1 260905856 SZHKIFJOLNKPHK-FQEVSTJZSA-N 496.633 4.060 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C)c3C)C2)cc1Cl 408618964 HEASVFXMWXSIQW-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cccc(F)c1 408620197 NHEYXNPHOIVRNK-UHFFFAOYSA-N 460.914 4.115 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 408630343 SCCVVWRAVUBJAI-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408641793 MZLFGNSSMJPQIY-YEEXWVRFSA-N 486.568 4.212 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408643654 GJDREHCSWPJCQK-VUEDXXQZSA-N 469.324 4.041 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)c3)C(=O)[C@H]21 408653687 AIBYODBIFHPONO-GYVGSTJSSA-N 478.932 4.146 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408660785 VHUOXRMJQVDRDR-HNNXBMFYSA-N 493.343 4.095 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1C 408667951 QPHJBYCLUQBRAG-SFHVURJKSA-N 454.482 4.063 0 40 JIAB CCOC(=O)C(Sc1nc2ccc(NC(=O)c3ccccc3C)cc2s1)C(=O)OCC 408748856 CIPVQNVYZMELLO-UHFFFAOYSA-N 458.561 4.444 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408821942 APONGCIODYXJIZ-IUGPUHTQSA-N 488.609 4.251 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@@H]1c1ccc(OC)cc1OC 408992890 UXCBWKGVQOHKRO-JOCHJYFZSA-N 456.564 4.483 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 409123384 GRVLFIDGVFDLLC-FQEVSTJZSA-N 479.602 4.199 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OC)c2)C1=O 409211921 KTCBDMXWGGUJGO-XNTDXEJSSA-N 472.357 4.236 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCN(c2cccc(Cl)c2)CC1 409240481 KWAXMHCHBYLJIM-UHFFFAOYSA-N 490.069 4.232 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1 409256351 OACLIVMUXYFQLP-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)NCCc1ccccc1 409337442 UDNICMDWSJEBGV-KDURUIRLSA-N 479.627 4.427 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 409348698 OOIINPXGDRREFH-UHFFFAOYSA-N 451.596 4.391 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc(OC)c1O 409360024 OEGJKUVCBYGTED-CAOOACKPSA-N 462.911 4.046 0 40 JIAB Cc1cc(C)c(-c2cc(NC(=O)C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)n[nH]2)cc1C 515987265 AIYAKFQZGQWLNF-UHFFFAOYSA-N 498.513 4.314 0 40 JIAB COc1ccc2[nH]cc(C3CCN(C(=O)C(=O)Nc4ccc(Sc5nccn5C)cc4)CC3)c2c1 516286848 DSSCLOBTVAAQDP-UHFFFAOYSA-N 489.601 4.406 0 40 JIAB COc1ccc(CCNC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3n2C)cc1OC 524732581 QAKYMXSOBTVNNY-QFIPXVFZSA-N 458.562 4.416 0 40 JIAB COc1cc(CN2CCC[C@@H](c3ccc(-c4noc(C(F)(F)F)n4)cn3)C2)cc(OC)c1O 585289446 GMTIJICKZSRTKQ-OAHLLOKOSA-N 464.444 4.253 0 40 JIAB COc1ccccc1CN1CCC2(CCCCCNC(=O)c3ccccc3OC[C@H](C)NC2=O)CC1 643581660 NYEVNUAQKFBRNH-QFIPXVFZSA-N 493.648 4.165 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(S(=O)(=O)c4ccc(C(=O)O)cc4)CC3)C[C@@H]21 2037844372 UJPCDCDHKVKYFK-RBBKRZOGSA-N 471.575 4.105 0 40 JIAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2ccccc2OC)c1C 778393 CHYOKRYOOUSDPU-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB Cc1c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(=O)n(-c2ccccc2)n1C 1017575 VCKMSZOYYDYYAB-CQSZACIVSA-N 479.631 4.345 0 40 JIAB Cc1ccccc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)Nc1ccc(F)cc1 1342547 ICHSBVNWOONHNJ-UHFFFAOYSA-N 476.537 4.157 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 1833477 OKFPNAQQBQGNNP-JKALPCAWSA-N 473.381 4.105 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)cc1 2126758 XEIABGQEVKGWEV-LADGPHEKSA-N 467.481 4.358 0 40 JIAB biogenic COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1 2223460 ICPIYDKSLVZZKQ-SJJVXOANSA-N 466.562 4.033 0 40 JIAB Nc1c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(Br)c1 2404379 UTPYJRKRWQWCHR-OAHLLOKOSA-N 467.323 4.254 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 2648012 VUVDNBCEMCUDQC-UHFFFAOYSA-N 452.319 4.094 0 40 JIAB Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 2696323 FDTMJKQGCWJGCM-UHFFFAOYSA-N 482.381 4.032 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1C 3568951 NAMQOFLGCULZMJ-UHFFFAOYSA-N 473.558 4.083 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 6150516 FQDXJSBGYIAUCQ-UHFFFAOYSA-N 497.555 4.154 0 40 JIAB COc1ccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)c(OC)c1 6924557 XIJYXGISCGNCOG-UHFFFAOYSA-N 485.562 4.130 0 40 JIAB COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 8656072 OWZJVOYADMZDSO-LVEBQJTPSA-N 493.487 4.365 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(=O)NC(N)=O 8719649 HMTQSOZMNUDMPP-SNVBAGLBSA-N 469.876 4.282 0 40 JIAB Cc1ccc(-n2c(SCc3cc(Cl)c4c(c3)OCCO4)nnc2N2CCOCC2)cc1 8720445 VAGXAMUMMNJIJT-UHFFFAOYSA-N 458.971 4.129 0 40 JIAB Cc1ccc(CNC(=O)[C@H](CC(C)C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8789095 RFOSIQNCWLNPCZ-FIPFOOKPSA-N 472.589 4.243 0 40 JIAB biogenic O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)Nc1ccccc1C(=O)NC1CC1 8861790 ARJRQJZHSHOMMD-UHFFFAOYSA-N 497.024 4.144 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 8961061 XKJMMNKNOHFDCN-UHFFFAOYSA-N 451.504 4.218 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccccc1C 9014887 RRDJKEPPBZUBTE-UHFFFAOYSA-N 462.506 4.267 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 9094966 VVMNEZMTIHYODR-UHFFFAOYSA-N 486.553 4.065 0 40 JIAB O=C(CSCc1cc(Cl)c2c(c1)OCCO2)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9222777 XASHWRZBANJXKH-UHFFFAOYSA-N 497.038 4.158 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 9284243 FGWQRSMQVIVLRZ-LBEMBMLNSA-N 494.661 4.055 0 40 JIAB Cc1c(CC(=O)N2CCN(c3ncccn3)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9306081 LIOPOXSPGXPOSQ-UHFFFAOYSA-N 498.514 4.335 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(OC(F)(F)F)cc1 9396772 IYBOGDQFCZSIDA-UHFFFAOYSA-N 484.386 4.181 0 40 JIAB Cc1nc2ccc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4n3C)cc2s1 9439333 IAISWPWZCHMJNA-UHFFFAOYSA-N 497.646 4.237 0 40 JIAB CC1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(Cl)cc5)cnc4c3cc2CO1 9463441 GWQYVHGSHTXPEV-UHFFFAOYSA-N 454.939 4.150 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)COc3ccc(Cl)c(C)c3)c2)cc1 9492633 LQBJEAGYIZQFQQ-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1 9492808 OWXUTMZQNJCJIS-UHFFFAOYSA-N 455.580 4.313 0 40 JIAB CCOc1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)ccc1OCC(=O)N(C)C 9548520 BMDYCBUXSMKCDT-BMRADRMJSA-N 469.541 4.422 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1 9569280 PVNLKLJLBYWJHA-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1cccc(N2CCCC2=O)c1)c1ccccc1 9579717 ZDOAJUWWKJEISS-LJQANCHMSA-N 457.530 4.322 0 40 JIAB COc1ccccc1CN(C)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 9596625 FXRQVKIDQFTIAD-UHFFFAOYSA-N 476.957 4.490 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9672745 JGXUHIDTPMSBDB-UHFFFAOYSA-N 467.566 4.499 0 40 JIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)NCCOc3ccc(Cl)cc3)nc2n1 9818688 AIGCZWYBUJUTOZ-UHFFFAOYSA-N 467.982 4.496 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1ccc2c(c1)OCO2 9883068 DHARQSFSEBFMCS-UHFFFAOYSA-N 483.329 4.145 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1 10041524 BWXOURNBENNGSY-SECBINFHSA-N 452.157 4.061 0 40 JIAB COc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1 10219307 SMFWUOQKWLRNGK-UHFFFAOYSA-N 492.578 4.462 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1C 10220592 JRCIUVNNYLNASO-UHFFFAOYSA-N 454.552 4.170 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)ccc1Cl 10338235 ICOGGRUYCVZLMA-UHFFFAOYSA-N 490.940 4.484 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10444541 ZIRKKVXLWIOMQO-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB C[C@H](OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 10729213 SXWNEQLTARARDQ-LSDHHAIUSA-N 467.349 4.168 0 40 JIAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)c1c[nH]c2ccccc12 11243363 GFDBZGVIUZZODK-OAHLLOKOSA-N 474.966 4.037 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)Cc4ccc(C)cc4)ccc32)cc1 12180434 YPXKZRCSSHNWFR-UHFFFAOYSA-N 486.615 4.087 0 40 JIAB COc1cc2c(cc1NC(=S)Nc1ccc(S(=O)(=O)N3CCOCC3)cc1)oc1ccccc12 12419737 UAQMDZRFUXCRKG-UHFFFAOYSA-N 497.598 4.424 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)c1C 12552533 MLHLXJVNMPSXIO-GOSISDBHSA-N 466.559 4.366 0 40 JIAB Cc1cc(N2CCN(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)nc(C(C)C)n1 12578371 UEBXYYWTUYEWIY-HXUWFJFHSA-N 478.666 4.046 0 40 JIAB C[C@H]1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2S1 12624283 UORVJRJMJCETPC-KRWDZBQOSA-N 454.592 4.175 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)nc2ccccc21 12629752 GAVVOIZZGXCZCK-UHFFFAOYSA-N 453.536 4.419 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 12637173 HZMWFKRFWXFWMT-UHFFFAOYSA-N 487.961 4.387 0 40 JIAB COc1cc(C(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)c(C)c3)c2)cc2c1OCCO2 12728482 AFOBVLLLGQAOJM-UHFFFAOYSA-N 468.531 4.136 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)cc1NC(C)=O 12766623 JNSFBEMZWTYAGC-AREMUKBSSA-N 496.585 4.007 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC[C@H]2c2cccn2C)Cc2ccco2)cc1 12797575 TVWXFRYSZQQHBH-DEOSSOPVSA-N 469.607 4.261 0 40 JIAB CCN(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccco1)C1=CCCCC1 12806187 UXWFBHSDLPQHAY-UHFFFAOYSA-N 481.574 4.223 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)N[C@H](C)CC 12887602 FQVNLDHNHVWMJG-YJUCSGKASA-N 486.616 4.083 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12988309 YGFSURNAKYPZPR-UHFFFAOYSA-N 477.424 4.286 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501799 ITSYMUVEHNZTQJ-NRFANRHFSA-N 474.602 4.428 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1 13506912 QCXHETCZDQHDGW-SANMLTNESA-N 473.573 4.147 0 40 JIAB CN(c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccccc1 13584793 GAGNHSJFEFAENG-UHFFFAOYSA-N 478.614 4.372 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13683236 UQAQPDUOZPLULZ-XMMPIXPASA-N 466.559 4.210 0 40 JIAB COc1ccc2c(=O)c(Oc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3)c(C)oc2c1 13690193 YQBXGLZGIGIQPZ-UHFFFAOYSA-N 471.513 4.260 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 14202343 OUXXPOIOJHARDV-CQSZACIVSA-N 479.606 4.243 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1 14398522 ORPHSAVZXHMELV-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB Cc1ccn2c(NC(=O)CCN3C(=O)NC4(CCCCC4)C3=O)c(-c3ccc(F)cc3)nc2c1 15195718 SWSSAGVVBJGCOZ-UHFFFAOYSA-N 463.513 4.032 0 40 JIAB O=C(Cn1cnc2ccccc2c1=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 16070120 DZNVVTKLOJGEDU-FQEVSTJZSA-N 456.933 4.480 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 16837492 ICHZCNNATPQLNN-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c(OC)c1 16944573 LMBXLIIGWSPMEY-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)c1cccc(F)c1 18016923 YAWGAAQTEJLRJI-RFAWQRTRSA-N 467.566 4.271 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Cl)cc1)N(CCCN1CCOCC1)C3=O 19882129 YFXUBTKKXCZVOG-QFIPXVFZSA-N 452.938 4.022 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 20021304 PLKZVLPGBRXVOS-GOSISDBHSA-N 462.637 4.229 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2C)c1 20034786 WBJVRWNYBAUJAF-UHFFFAOYSA-N 463.559 4.483 0 40 JIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 20039252 TXBMJRVAHVBWCE-KRWDZBQOSA-N 484.574 4.473 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 20503981 ULEDRDXPEYODTR-ZIFWVBPMSA-N 488.540 4.373 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)c1 20573985 SZKWVCFDOPRSRW-VWLOTQADSA-N 461.518 4.052 0 40 JIAB CNc1nn(CC(=O)Nc2cc(C)ccc2C)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125512 VUTXTZLCOJKQKD-UHFFFAOYSA-N 451.918 4.133 0 40 JIAB O=C(CCCSc1nc2ccccc2c(=O)n1CCCO)c1ccc(Br)cc1 23175287 HZVJOKIXGJYOCD-UHFFFAOYSA-N 461.381 4.297 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1 23637450 MTLLBXURCYOAGR-UHFFFAOYSA-N 495.004 4.373 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCSCc2c(F)cccc2Cl)CC1 24611155 YAKUZVKEKNHCIY-UHFFFAOYSA-N 499.073 4.379 0 40 JIAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)no2)cc1 28296167 MEKOYOXNTZZBDR-OAQYLSRUSA-N 455.580 4.241 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(C)c3cc(S(=O)(=O)N(C)C)ccc3n2)cc1 33087847 JCDVBLBJLVRURW-MRXNPFEDSA-N 471.604 4.115 0 40 JIAB CCC[C@@H](C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1 33650865 PCHBPBMCNCVNJY-ALDSOSFCSA-N 452.532 4.152 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1 34847970 SZUZUGRXRMZQPE-DEOSSOPVSA-N 482.492 4.336 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1C 35396796 UHWGRIKTNUKKBL-UHFFFAOYSA-N 456.539 4.001 0 40 JIAB Cn1cc([C@@H](C(=O)O)N2CCC(c3noc4cc(F)ccc34)CC2)c2ccc(C(=O)O)cc21 36357673 ZLKMYZAKZNYKBY-QFIPXVFZSA-N 451.454 4.162 0 40 JIAB C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2csc(Cc3ccccc3)n2)C1=O 40116356 RQRBVZASKMZTMH-OAQYLSRUSA-N 456.365 4.464 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1CCc1ccccc1 40845977 JSZNBZXOOKLPPX-UHFFFAOYSA-N 458.543 4.315 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H]2CCCc3ccccc32)S(C)(=O)=O)cc1Cl 44849804 XAJOLHRPNCVQFG-FQEVSTJZSA-N 450.988 4.089 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)c1 57313942 ZXVJOXBPDAYPON-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccc(C)cc2)C(C)=O)nc2ccccc21 64791375 KVLWQDLVNZNOHP-UHFFFAOYSA-N 468.557 4.459 0 40 JIAB Cc1cc(NC(=O)c2nnn(CC(=O)Nc3ccc(F)c(Cl)c3)c2C)ccc1Br 67323114 XTAZCGXUPPNPQS-UHFFFAOYSA-N 480.725 4.341 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 67689768 OXKXWGQKWWUWAB-UHFFFAOYSA-N 483.546 4.163 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)cc1 84807966 YTRVGNYSFSQJFD-DHLKQENFSA-N 450.579 4.457 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cccc(Br)c3)C2)c(OC)c1 95945958 FNGXCNJOMGLHBE-GOSISDBHSA-N 461.312 4.009 0 40 JIAB O[C@@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95963772 PWAMOOQDZJYARH-HSZRJFAPSA-N 458.574 4.311 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)[nH]c2S[C@H]31 100902094 JVFCVUDVYQULRM-PIQGRLPUSA-N 478.570 4.253 0 40 JIAB CC1=C(CC(=O)N2CCC(C(N)=O)CC2)c2cc(F)ccc2/C1=C/c1ccc([S@](C)=O)cc1 101481614 KDDQUICQODOTCV-ZQWHOYKLSA-N 466.578 4.005 0 40 JIAB NC(=O)[C@@H]1CCCN1Cc1cccc(NC(=O)Cc2csc(-c3ccc(Cl)s3)n2)c1 108956411 OAXNIQTUAHVTKE-INIZCTEOSA-N 461.012 4.156 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccccc1C(F)(F)F 138979697 BVJMXFKIYQCNRQ-GFCCVEGCSA-N 485.256 4.003 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678327 CXWXJQNYQRSNIU-DZUMQTHRSA-N 484.599 4.315 0 40 JIAB Cc1ccccc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(=O)(=O)c1ccccc1 223356218 QIDQSZVXBGMRRF-UHFFFAOYSA-N 478.614 4.055 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 224069803 MYHRIZQYHOPIMK-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2C)cc1OC 224557240 GQMJULTWWACULB-AFDUHFSSSA-N 480.586 4.428 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c(C)c1 224755513 KMSKOMDRLAAMGY-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 224824700 HMYYAEYVSRSISW-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 224899608 CVPFZVRGCVSQRB-VWLOTQADSA-N 470.610 4.442 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1Cl 225239817 KVKNFZPMNPNRCD-XZOQPEGZSA-N 484.025 4.452 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4ccc(C)cc43)CC2)cc1 225481424 YYPUTCWAOQFNTN-JOCHJYFZSA-N 456.608 4.123 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1)Nc1ccccc1 225512536 ANTXQVWLYXRGSS-LOSJGSFVSA-N 497.580 4.182 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccccc1F 225605860 OCAJYARRLONULT-RPBOFIJWSA-N 486.576 4.408 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 225641133 WUHLJJFDNINUID-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1 225750001 MKNKEIGDRKWWGF-UHFFFAOYSA-N 456.659 4.088 0 40 JIAB CC(C)Oc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225877422 FMILJYXAOJUWBH-UHFFFAOYSA-N 452.945 4.032 0 40 JIAB Fc1ccc(CCCNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCC3)n2)cc1 225967724 IVZPJVNDEJGKOY-UHFFFAOYSA-N 469.615 4.076 0 40 JIAB Cn1cc(C(=O)Nc2cccc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccnc5[nH]ccc35)C4)c2)cn1 257202195 AKVOWFSFUCJUFU-GOTSBHOMSA-N 468.561 4.175 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)nnn2C1CCCCC1 257295695 QZMKPXOLAYGPSD-UHFFFAOYSA-N 452.458 4.074 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccc(Cl)cc1Cl 408535306 VUCAXYCFOCBYGC-UHFFFAOYSA-N 491.396 4.440 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1C 408543008 BVCBBVFDOHYOSM-NRFANRHFSA-N 493.629 4.069 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(c2ccc(F)cc2)CC1 408545415 LIAMVBFDMOFEQR-RUZDIDTESA-N 465.550 4.155 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cc(Cl)ccc2C)cc1 408605768 KAAWWCSFWJYXQL-UHFFFAOYSA-N 483.977 4.137 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408657294 OYBBZFCBSBVKEG-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408668526 UHEZPIMBUDKCKZ-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 408702933 KLUIBWORMLWPNX-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB CC(C)(C)NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409204794 KJOZKPDNGVZLJD-UHFFFAOYSA-N 473.820 4.208 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409329432 FUONEFVXXGBMJS-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2)c(C)c1 409367363 URVMWYPNCOLQGQ-UHFFFAOYSA-N 450.604 4.162 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(CC(=O)NC3CCCCC3)CC2)C1=O 643555369 OFNGAXAJUUZOPR-UHFFFAOYSA-N 469.670 4.171 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccncn3)CC2)C1 643573977 VDCFGJKOXKCMNR-UHFFFAOYSA-N 450.627 4.462 0 40 JIAB COCC(=O)N1CCCCCCCN(Cc2ccc(OC)cc2)Cc2cc(C(=O)O)ccc21 643583066 NIIPMGDBTUWQQU-UHFFFAOYSA-N 454.567 4.339 0 40 JIAB Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1 1560406078 LLBWOVUWQCZYMA-YRNVUSSQSA-N 494.019 4.156 0 40 JIAB CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1888994966 IHPAHABEJDDFCZ-CURPNMOMSA-N 463.703 4.233 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 913930 PNCLRMDMMGDFLJ-UHFFFAOYSA-N 490.581 4.041 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 1328042 NBJHAFZXACQJSQ-HHHXNRCGSA-N 485.611 4.448 0 40 JIAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c2c1 1366709 VFLMSJIJDUBSTO-UHFFFAOYSA-N 460.461 4.247 0 40 JIAB C[C@H]1CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)C[C@H](C)O1 3217941 VJCCZFLVWPFBET-RYUDHWBXSA-N 461.342 4.183 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2cccc(C(=O)O)c2)cc1OC 3218381 BMLKEBPISYXCMC-VWLOTQADSA-N 463.486 4.098 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc(C(=O)O)cc3)c3nc4ccccc4nc23)cc1 3289801 DGJZNDMZRSJTMY-UHFFFAOYSA-N 472.526 4.054 0 40 JIAB COc1cc(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1OCc1ccccc1Cl 3295552 SRFZWDJBVWIZEK-UHFFFAOYSA-N 480.904 4.070 0 40 JIAB CNC(=O)COC(=O)c1cc(-c2ccccc2)nc2c(Br)cc(Br)cc12 3370621 GSIRRIQEPUTVAC-UHFFFAOYSA-N 478.140 4.330 0 40 JIAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl 3477870 KMWLHFWFNAOSEN-BMIGLBTASA-N 466.350 4.149 0 40 JIAB CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 6600168 NOUNBXFOKFZGNS-LADGPHEKSA-N 486.634 4.333 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1 8612112 LMGAAAQDKYMVEG-AWEZNQCLSA-N 469.032 4.305 0 40 JIAB aggregator COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCCC2 8614319 RSFRGQXVIRAEID-UHFFFAOYSA-N 468.575 4.369 0 40 JIAB CC[C@@H](C)N(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 8825126 MLIYPFIKCNHLIR-NQIIRXRSSA-N 494.613 4.181 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)n1 8899747 LNBUPUCSMXJTSM-SFHVURJKSA-N 492.584 4.375 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccccc2)Cc2ccco2)cc1 8917391 UFRRFPDZEFYCKO-UHFFFAOYSA-N 476.558 4.241 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc(=O)c2c1 8917624 SISMZSQYIGCGJM-INIZCTEOSA-N 454.548 4.171 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2)cc1 8966374 XLVJVQJZWAHZQL-UHFFFAOYSA-N 474.586 4.278 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccc(C)cc2)cc1 9057086 KMPCLEHTAHGOGI-UHFFFAOYSA-N 464.653 4.237 0 40 JIAB Cc1cc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1NC(=O)c1ccccc1 9180098 FBZWCZZVVOIICY-UHFFFAOYSA-N 482.536 4.151 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2Cl)cc1Br 9237754 KTAUNBMXGLNGJZ-SJORKVTESA-N 494.802 4.409 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2cccnc2)n1-c1ccccc1C 9285546 NZTRWMCPUJVVLB-UHFFFAOYSA-N 495.586 4.147 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n(Cc3ccccc3)c(=O)c2n1 9300017 HHGKAZYDYYABQR-UHFFFAOYSA-N 483.981 4.054 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 9377955 OJZJTOJIONXUEJ-JXMROGBWSA-N 463.555 4.368 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(F)cc3)scc12 9381677 XANJVRXEPLVTOL-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB O=c1cc(Cc2nnc(SCc3cccc(C(F)(F)F)c3)n2-c2ccc(Cl)cc2)[nH]c(=O)[nH]1 9382102 LABPMYDTYCIERN-UHFFFAOYSA-N 493.898 4.199 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)nc12 9427574 GFQRSAFQJKAGNY-HUUCEWRRSA-N 489.619 4.232 0 40 JIAB CN(CC(=O)N(Cc1ccco1)Cc1cccs1)S(=O)(=O)c1ccc2ccccc2c1 9591445 NBVYGFXHBDSHFT-UHFFFAOYSA-N 454.573 4.344 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2ccc(NC(C)=O)cc2)sc(C(=O)N(CC)CC)c1C 9612824 GVVZYEOLMIGRNW-UHFFFAOYSA-N 491.635 4.404 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1 9857008 QUGXHDHBWISQJC-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc(OCCc3ccccc3)cc2)CC1 9892509 IVDBYYONMCYOFL-UHFFFAOYSA-N 487.600 4.384 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccc(O)cc3)CC2)n1Cc1ccccc1 9951729 SKHHCILTCNNQIK-UHFFFAOYSA-N 489.601 4.041 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 9984679 NIDNJLBFUKOTMR-AREMUKBSSA-N 485.584 4.448 0 40 JIAB CC[C@H](c1nnc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1Cc1ccccc1)N(C)C 9988519 YPNVRSSXZLLCSK-HXUWFJFHSA-N 495.605 4.001 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)c1 10272468 LCYFUHAGYKGPQF-SANMLTNESA-N 493.535 4.500 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)NCCCSc3ccccc3)nc2c1 10438077 OGBWJCYONVLDOH-UHFFFAOYSA-N 499.658 4.230 0 40 JIAB Cc1cccc(-n2c(C)nnc2SCCS(=O)(=O)c2ccc(Br)cc2)c1 11213656 DEZACBZDVUHNGQ-UHFFFAOYSA-N 452.399 4.213 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)n2)o1 12050727 NKBYVLPHZALYLE-UHFFFAOYSA-N 466.519 4.475 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)cc1 12415520 TXUKNNWFHXZGJZ-UHFFFAOYSA-N 492.919 4.261 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1ccc(=O)n(Cc3ccccc3)n1)oc1ccccc12 12541595 HUTZQNHUQRZRAU-QGZVFWFLSA-N 497.507 4.384 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)NCc1cccnc1 12552354 YJNQKJOZXYEERE-UHFFFAOYSA-N 450.347 4.048 0 40 JIAB C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)c1cc(F)c(Cl)cc1Cl 12599500 YGIALLDTKNTMBN-QGHHPUGFSA-N 474.747 4.027 0 40 JIAB Cc1nc(COc2ccccc2/C=C/C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cs1 12824388 ATWVYMHRXUKEPT-LCJITAHGSA-N 463.603 4.233 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1 12843255 XVMBOBMEIOZLMD-UHFFFAOYSA-N 450.366 4.316 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1Cl 12897880 PEJRCCMXFYDZDO-UHFFFAOYSA-N 463.968 4.047 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)NCc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 12991933 LRKMSGCMVKIIJD-FYYLOGMGSA-N 488.569 4.144 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)ccc1C 12994472 HVZJYVGISBPQSL-OAQYLSRUSA-N 472.607 4.164 0 40 JIAB O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1Cl)Nc1ccccn1 13027511 LSEXAYLCVAEWAA-UHFFFAOYSA-N 471.001 4.322 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 13032458 QAZGEISYVQTKAR-RUZDIDTESA-N 489.576 4.108 0 40 JIAB Oc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496436 JXCKYJFIJOKPLO-JOCHJYFZSA-N 461.595 4.015 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498998 QKQYIDIPHIKRSI-NZQKXSOJSA-N 466.630 4.265 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1 13584354 QRHBZOFBKUTYSR-LJQANCHMSA-N 479.023 4.430 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 13669240 IDPISPXQHZHELN-HHHXNRCGSA-N 465.663 4.499 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 13714937 CFFKIBZZAWMDPR-FQEVSTJZSA-N 466.987 4.480 0 40 JIAB CCCN(Cn1nc(-c2ccccc2)n(-c2cccc(C)c2)c1=S)[C@H]1CCS(=O)(=O)C1 14265122 HVFIHGXFJGIESZ-NRFANRHFSA-N 456.637 4.235 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(Cl)c(Cl)c1)NC(=O)NC12CC3CC(CC(C3)C1)C2 14357866 DHAZHBOWQKDWQF-DUXPYHPUSA-N 451.350 4.344 0 40 JIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3)ccc2N1CC(C)C 15867703 IQEHSDRXXVHNNR-UHFFFAOYSA-N 450.358 4.285 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccccc2)cc1 16097326 ZHJWJUZFNHCTIX-UHFFFAOYSA-N 461.547 4.044 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C)cc1Cl 20006070 VAOPYQSQTYJWSF-NRFANRHFSA-N 458.967 4.185 0 40 JIAB 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CCN(CC)Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)cc1 21960054 CGIWTRVTUGQKKU-UHFFFAOYSA-N 466.047 4.142 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)c12 22323937 UMJZPYJNHJOGAE-UHFFFAOYSA-N 486.557 4.268 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 22427858 XXYDKDGPSCPLBA-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Nc1cc(C(C)(C)C)ccc1OC)n2CC(C)C 23659915 SAHPBYKKWGFCQX-UHFFFAOYSA-N 497.640 4.220 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(F)cc1Cl)N2Cc1ccc(Cl)cc1 32508656 GXWKVTVVDVHLKR-ZWKOTPCHSA-N 459.395 4.403 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCN(Cc2cccc3ccccc23)CC1 32745201 SNTJOTRBZYIPSM-UHFFFAOYSA-N 458.587 4.250 0 40 JIAB COc1ccc(/C=C/C(=O)N[C@@H](C(=O)OCc2coc(-c3ccc(OC)cc3)n2)C(C)C)cc1 32906908 PHBAUJQTOSISDQ-VNQWHQNRSA-N 464.518 4.256 0 40 JIAB O=C(Nc1ccncc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32931657 LQVLARJDPWWBMD-KRWDZBQOSA-N 498.992 4.027 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(I)cc1 36062805 LPIKHRMRWHCUNY-UHFFFAOYSA-N 458.181 4.143 0 40 JIAB O=C(CN1CCC(C(=O)NCc2ccc(OCc3ccccc3)cc2)CC1)Nc1ccc(F)cc1 38581049 LQMMNXBXEVLGKC-UHFFFAOYSA-N 475.564 4.372 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c(Cl)c1 40399423 IEDVDMQFXZQFCP-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@@H](Cc2ccccc2)c2ccccc2)c1 57336004 GZSAUKZSCKJITP-QFIPXVFZSA-N 472.010 4.102 0 40 JIAB CC(C)c1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c1 57426785 NPXYAKKKKNCNJZ-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)CN1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 58158518 RCEXHKRCDXGQEG-LJQANCHMSA-N 450.514 4.043 0 40 JIAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67217438 QYIZIFGRYJJKGX-UHFFFAOYSA-N 469.519 4.354 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCc1ccc(Cl)cc1 67289126 GRXAACJRBMWCSU-UHFFFAOYSA-N 499.752 4.298 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)NCc4ccc(OC)c(OC)c4)nccn3n2)cc1 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COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 118917635 MQMDKPZWEWBJGP-RFBKZBSWSA-N 464.643 4.108 0 40 JIAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222809551 QKOIFRAHVLXMQM-NRFANRHFSA-N 460.983 4.363 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223704960 JMADTTQPYHFGPU-JVDNRXPZSA-N 496.585 4.129 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223714691 QJNOFJOLJIHIAM-VXKWHMMOSA-N 477.615 4.408 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCC4)cc3)CC2)cc1 224927958 HBDHVSSPDKORTB-UHFFFAOYSA-N 459.637 4.048 0 40 JIAB CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)ccc21 225681161 XURZACQVALOZRQ-OAQYLSRUSA-N 454.592 4.491 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225967520 ATRAACOAPBJOFL-GOSISDBHSA-N 456.635 4.371 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992260 OCZVCWQXNFKZCC-NRFANRHFSA-N 494.709 4.490 0 40 JIAB COc1cccc(Cc2cnc(NC(=O)[C@H](CC(C)C)N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)s2)c1 245237828 YLHDJVSJKMONOE-NJYVYQBISA-N 467.591 4.047 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)C[C@H](Cc3ccccc3)N(C)C4=O)CCOCC2)c1 257246380 ITXCLNUMFQFKFY-SANMLTNESA-N 474.645 4.434 0 40 JIAB Cc1cccc2nc(C(=O)N3CCC[C@]34CO[C@H]3c5ccccc5O[C@@](C)(CCC(=O)O)[C@@H]3C4)cn12 257296540 RDGFCFAVCOEVTE-WVFHAGKJSA-N 489.572 4.411 0 40 JIAB Cc1c(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)nnn1-c1ccc(Cl)cc1 257311325 UIYQKCPWEFHUII-WIOPSUGQSA-N 486.975 4.439 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccnc(N4CCCC4)n3)CC2)C[C@H]1Cc1ccccc1 257322810 WHMLOGGRVAFGGP-RUZDIDTESA-N 461.654 4.159 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 260845567 UGYLIGLIQUNNDX-ATIYNZHBSA-N 494.613 4.369 0 40 JIAB CCOc1ccc(S(=O)(=O)NCc2ccc(OC)cc2)cc1NC(=O)c1cccc(Cl)c1 408556542 DJUYAXIXWNVEJL-UHFFFAOYSA-N 474.966 4.478 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408616720 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JSKHRNDNOIGCFM-UHFFFAOYSA-N 484.021 4.269 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1S(=O)(=O)Nc1ccccc1 409411250 VGCQVYNJQMLGDD-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COc1ccc(N=[S@](=O)(O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1 409415946 WQDKYOYIZRCSNM-UHFFFAOYSA-N 481.574 4.411 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@@H]1CCCc3c1[nH]c1ccc(F)cc31)C=C2 524735469 DMECICCFUHXGGR-JOCHJYFZSA-N 477.536 4.264 0 40 JIAB Cc1c(CNC(=O)N(C)C[C@@H](O)COc2ccc(C(F)(F)F)cc2)oc2ccc(F)cc12 559830889 YMTSAOPZVYEWIE-MRXNPFEDSA-N 454.420 4.480 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)NC2CCCCC2)c1C 871997 DZBGBPWSTZXYIF-UHFFFAOYSA-N 490.578 4.184 0 40 JIAB Cc1cc(N2CC(=O)N(c3ccc(Br)c(C)c3)CC2=O)ccc1Br 1105201 UJMSMUVRVMIBHD-UHFFFAOYSA-N 452.146 4.208 0 40 JIAB CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OCc1ccccc1 1140181 BQAGCZOHPAPPRZ-STZFKDTASA-N 486.480 4.029 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1376386 GKGSCOHNHNHTAV-HHHXNRCGSA-N 495.539 4.124 0 40 JIAB Cc1cc(=O)n(-c2ccc(-c3ccc(-n4c(C)c(C(=O)O)c(C)cc4=O)cc3)cc2)c(C)c1C(=O)O 1580222 SDTBWMBBMIFLBX-UHFFFAOYSA-N 484.508 4.285 0 40 JIAB Cc1cc(C(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(C)n1Cc1ccco1 2627435 RGAGRWVYROTPID-UHFFFAOYSA-N 493.585 4.282 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4CCCN(C)C)[nH]c(=O)c23)C1 2641615 IQCZBFBQUOJMDO-OAHLLOKOSA-N 495.674 4.063 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1 2677875 NRPWABYXFLRQNM-JAORQVBISA-N 487.408 4.494 0 40 JIAB CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3264159 IQQVGIZTOYNDCA-UHFFFAOYSA-N 477.538 4.157 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)c(=O)[nH]c2cc1C 6321131 YPGNGNXUFSKVET-DEOSSOPVSA-N 460.557 4.140 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 8831624 UTZNBOYFPWWNHX-LFYBBSHMSA-N 471.026 4.171 0 40 JIAB COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 8918899 BRALLUITGWVDDP-UHFFFAOYSA-N 480.627 4.212 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 9141586 NHKOCHJMXSMBAD-UHFFFAOYSA-N 455.319 4.082 0 40 JIAB CNc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)s1 9365098 RCEDDJGYIBKLTI-CQSZACIVSA-N 475.621 4.129 0 40 JIAB O=C(Nc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9410660 GIUQHCPNEJQNHZ-UHFFFAOYSA-N 471.391 4.038 0 40 JIAB CN(Cc1cccnc1)C(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 9468157 HTXWTQXKVJINBV-UHFFFAOYSA-N 463.481 4.102 0 40 JIAB Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3cc(Cl)ccc3C)n(C)c2=O)c1 9519267 RABSHRZNNPFPDX-MRXNPFEDSA-N 463.969 4.003 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3cccc(Cl)c3)ccc2Cl)C[C@@H](C)O1 9577997 RSODCQMXZRXBFN-HUUCEWRRSA-N 471.406 4.064 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCc1ccc(Cl)cc1 9633306 HWRPZAXJQXPSAU-UHFFFAOYSA-N 483.307 4.267 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)c2cc(C)n(CCOC)c2C)cc1 9634718 VUGULBHEIPWJTI-UHFFFAOYSA-N 470.591 4.228 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 9641780 DSCSCTWCIPVXIK-LVXARBLLSA-N 490.947 4.468 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)CC2=O)cc1 9667485 LYYJDVOHQBTRMK-QGZVFWFLSA-N 457.933 4.018 0 40 JIAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N(C)C)ccc1OC(F)F 9955278 HGEZBUUUPXKWRE-UHFFFAOYSA-N 497.564 4.180 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2Cl)cc1 9973688 QXBOIBVTTWKDAD-YADHBBJMSA-N 495.915 4.431 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10214639 DEEJYCCXESAMCJ-QGZVFWFLSA-N 485.009 4.277 0 40 JIAB COc1ccc(O[C@@H](C)C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 11216696 PCFPDNPPISKREM-INIZCTEOSA-N 450.491 4.371 0 40 JIAB Cn1ncc2c(SCC[C@@H](NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3)ncnc21 11684516 LNYFCTQQPTYCBO-LJQANCHMSA-N 474.011 4.219 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nc(CC2CCCC2)n[nH]1 11885601 HUVUWTURCMPTRG-UHFFFAOYSA-N 489.951 4.399 0 40 JIAB CCc1ccc2oc(C(=O)N(Cc3ccc(Br)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 11914208 XJCBFIBTCBRNNW-OAHLLOKOSA-N 480.380 4.489 0 40 JIAB CCCn1c(CN(C)Cc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 12550055 DCSAQUXONCOMNW-UHFFFAOYSA-N 468.545 4.347 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1OCc1ccc(F)cc1 12551905 CTVJIOGOGCKHOJ-UHFFFAOYSA-N 491.563 4.330 0 40 JIAB CCOc1ccccc1C(=O)NC1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1 12644523 ALKRWWRIKPKCAY-UHFFFAOYSA-N 450.366 4.225 0 40 JIAB COc1cccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)N2CCCC2)c1 12788703 DYUAOJSNLOGNFX-DEOSSOPVSA-N 470.013 4.154 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccc(CC(C)C)cc2)C(C)C)CC1 12808373 YHDKXBBFCDELEZ-QHCPKHFHSA-N 475.655 4.404 0 40 JIAB CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(F)cc2F)sc(C)c1C 13136967 HZAPDOJMEFEWLW-KRWDZBQOSA-N 465.547 4.251 0 40 JIAB aggregator COc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)C)c1ccc(F)cc1 13501350 WRPDCVZCGLFJMG-AREMUKBSSA-N 492.551 4.247 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)c1 13564476 VEJDLBXOJXHOKN-QHCPKHFHSA-N 463.603 4.476 0 40 JIAB COc1cccc(CNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1OC 13579388 BSYDYFXELWPLQV-HAHDFKILSA-N 455.514 4.272 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2csc(COc3ccc(C)cc3)n2)c1 14164527 HCNZNVXHOOMSPT-UHFFFAOYSA-N 475.592 4.019 0 40 JIAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2ccccc2)nc2ccccc12 15946554 HBOGZDJHAPAWQL-UHFFFAOYSA-N 491.544 4.314 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)N2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)cc1 16044773 JMUWJXPWYYFXCJ-HXUWFJFHSA-N 455.558 4.352 0 40 JIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 16260318 QVEBIUUDWXQRNI-LJQANCHMSA-N 479.602 4.252 0 40 JIAB Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1 16689492 YLTORHUMGHSDHR-LJQANCHMSA-N 475.599 4.238 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 18145201 LXHCKOZGWWVNBG-QUMGSSFMSA-N 462.505 4.288 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)N4CCCN4[C@@]3(c3ccccc3)C2=O)cc1 19173093 ZGUXVWXGNUPKJY-PNIUZAESSA-N 453.542 4.148 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 19856321 MZJRCNFXKVUTBF-UHFFFAOYSA-N 490.940 4.408 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 19867905 DQDHKJSPMFLBIQ-UHFFFAOYSA-N 472.607 4.132 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1C 20009139 VCBWHOJWERCICN-BWKNWUBXSA-N 480.630 4.031 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1 20018638 HUOAHRJKHCUPOX-HSZRJFAPSA-N 470.635 4.413 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 20109225 SZQZXLQQNLGANL-UHFFFAOYSA-N 499.011 4.337 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(F)cc1 20451102 GHGYOWDEZSPZRQ-GOSISDBHSA-N 456.539 4.048 0 40 JIAB C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 21119716 BMRKPVPPCIAUIJ-BDJLRTHQSA-N 457.836 4.029 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22280383 AYCHOXLZWRQPQE-XMMPIXPASA-N 452.576 4.466 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cccc(Cl)c4Cl)CC3)n2)cc1 22603998 IMNLBLVQCDZDPB-JXMROGBWSA-N 473.360 4.410 0 40 JIAB O=C(CN1CCN(Cc2ccccc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 22917838 JVPIIHMCWAZHLR-XMMPIXPASA-N 462.981 4.429 0 40 JIAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCN(c2ccccc2F)CC1 27937356 YXIHOCUPDASJMR-UHFFFAOYSA-N 475.284 4.030 0 40 JIAB COc1cccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)c1 32101356 ZMJHYAHPOUGFJK-GOSISDBHSA-N 463.239 4.268 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)O)sc2Br)c(Br)c1 32586413 INMWHDYIFBCKNS-UHFFFAOYSA-N 455.149 4.081 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCc2ccccc2)n1C 33530622 HAMFSSXMGZHWAF-HXUWFJFHSA-N 486.041 4.394 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)Nc1c(F)cccc1F 33766158 VJKUWAHHGDNQRD-UHFFFAOYSA-N 458.914 4.247 0 40 JIAB CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)cc1 46047763 KJDJDSZHLCOUKJ-UHFFFAOYSA-N 485.363 4.016 0 40 JIAB C[C@@H](COc1ccc(F)cc1F)NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1 68812570 AEODSVMBSKUVPP-LBPRGKRZSA-N 477.309 4.383 0 40 JIAB COc1ccc(C2=N/C(=C/c3ccc(OCc4csc(C)n4)c(OC)c3)C(=O)O2)cc1OC 96019399 KAIJBVAACLAGHJ-GIJQJNRQSA-N 466.515 4.401 0 40 JIAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(Cl)c(C)c5)CC4)c3CO2)cc1 97943821 MGSCEBYURXRTHX-QHCPKHFHSA-N 493.995 4.311 0 40 JIAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2CC)cc1 100821080 BWRNDYDLXVFVIX-VHXPQNKSSA-N 475.636 4.283 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Br)ccc3n2C)cc1 100860537 VDDDSESKHPTAAP-LSDHQDQOSA-N 496.452 4.164 0 40 JIAB O=C1[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 102002492 KWYHBBKNDPGSTP-XPWALMASSA-N 495.988 4.289 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)Nc1ccc(Br)cc1 138926819 MTQPDOLABDEGMZ-LLVKDONJSA-N 486.149 4.291 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2F)CC1 222613034 PQTTZNVYJQHDIW-UHFFFAOYSA-N 462.587 4.017 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)CCC4)CC2)cc1 223229163 QBGTYWNOJUBSFT-QGZVFWFLSA-N 458.649 4.175 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1C(C)C 223285323 CETRYQNGMFUOSP-MRXNPFEDSA-N 453.004 4.424 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N[C@@H]2CCCc3ccccc32)s1)c1ccc(Cl)cc1Cl 223306803 RLFMDHIDEDGTLA-MRXNPFEDSA-N 483.402 4.453 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224037710 NFSVZYSSLYRTNN-MGPUTAFESA-N 453.004 4.333 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 224297990 WIIQGSRALCWPOG-LJQANCHMSA-N 467.791 4.425 0 40 JIAB COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)NCC1CCCCC1)=C2C 224586185 GJXIEEUIUDNEKC-UHFFFAOYSA-N 484.618 4.481 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224662674 CFBYIXDBRBUFRP-UHFFFAOYSA-N 454.567 4.327 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1C 225145252 ARQQROHAEJUVKT-INIZCTEOSA-N 461.609 4.054 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 225327092 UATLELCMTFOTFO-SFHVURJKSA-N 460.596 4.068 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 225521852 DSMZPLKKHMZBAS-ZJSXRUAMSA-N 458.624 4.308 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225840528 DXMBQFPMJOLYRA-CYBMUJFWSA-N 477.302 4.160 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)cc32)cc1 225888804 JWZBXHQKEVRNJZ-UHFFFAOYSA-N 452.514 4.395 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 408630452 UUCFOVKXZFUQSX-UHFFFAOYSA-N 482.602 4.402 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408641831 DBPIMZFUVYRWMA-XMCHAPAWSA-N 456.901 4.140 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1 408650396 BCXIIWUTFZCTIS-BFDANITOSA-N 474.557 4.133 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408659263 KJWYOVHQFDCDJZ-FDCLOXCDSA-N 486.568 4.272 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 409059481 RNMHWRRZMKYXDU-UHFFFAOYSA-N 451.596 4.391 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409061377 WRPHTOJVXIMWHL-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409341153 DADAKZSMIALIBD-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)c1 409370400 QGDWBQLCPLQBBL-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CC1(C)CO[C@@H](c2ccccc2)CN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 589574484 ZTVVDMOTTGUGHS-XMMPIXPASA-N 464.587 4.157 0 40 JIAB O=C(CN1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)O2)NC(c1ccccc1)c1ccccc1 2037843805 JYYBCXZWHJAHDI-MHZLTWQESA-N 459.521 4.133 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccco1 933356 JUDFAWFMOZCWEZ-UHFFFAOYSA-N 481.324 4.112 0 40 JIAB COc1ccc(-n2ncc3c(=O)n(CC(=O)N(C4CCCCC4)C4CCCCC4)cnc32)cc1 1330779 JOWMNIOMGJNALH-UHFFFAOYSA-N 463.582 4.085 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1 1372965 WINQACFRSJBHQY-UHFFFAOYSA-N 460.557 4.264 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc3ccccc3c2)C(C)C)c1 2664198 HWGJWTBGTVYVTE-DEOSSOPVSA-N 481.618 4.263 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2C)cc1 3342504 ZGZVLMJQPNTCOO-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc(Br)cc1F 3483653 PMSUJBSJCPMFJF-UHFFFAOYSA-N 461.243 4.229 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O 3524808 WESHZYPYVGKRPT-UHFFFAOYSA-N 480.464 4.031 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 3656004 QFSPPAWLXRYTTG-XMMPIXPASA-N 471.465 4.284 0 40 JIAB COc1ccc(OC)c([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)c1 3864992 BQWMOBKVLHTZQY-LJQANCHMSA-N 475.339 4.399 0 40 JIAB COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCCN(CCc3c1[nH]c1ccccc31)C2 5615914 PIFNLEHBGRNRKU-VKGTZQKMSA-N 461.606 4.360 0 40 JIAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6548084 JXCVXWJRDLOMHX-SANMLTNESA-N 489.576 4.238 0 40 JIAB CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2c[nH]c3ccccc23)cc1 8719552 PIGZULMAYMXVBC-QHCPKHFHSA-N 488.613 4.229 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)c(C)c1 8840681 RFMQAELTXVHBLV-UHFFFAOYSA-N 463.559 4.234 0 40 JIAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2 8910299 NKGMQUMJDROYRQ-UHFFFAOYSA-N 461.518 4.288 0 40 JIAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3ccc(F)cc3)cc2)cc1 8922285 XDLVHCHJMGDAKU-UHFFFAOYSA-N 499.516 4.047 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCC2)cc1 8994995 DLMXTOXEWZASNA-MHZLTWQESA-N 492.620 4.380 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(Br)c1 9119954 QVQZUYWLTIGXJI-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB CC(=O)Nc1ccc(C(=O)OCC[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 9120040 KXTFSHQCBNJISR-XMMPIXPASA-N 466.559 4.220 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C 9165840 CQNNLLXLCUVASY-VAWYXSNFSA-N 467.497 4.189 0 40 JIAB Cc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccc(F)cc1 9380953 MYXJKDDKSQXZHD-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB COc1cccc(NC(=O)CCNC(=O)N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1 9410674 QYWLTIVLTWFLAH-UHFFFAOYSA-N 499.571 4.235 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(COc2ccc(Cl)cc2)cc1 9509695 GQXJXCXUDNIVHR-UHFFFAOYSA-N 486.977 4.192 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3OC)nnc2[C@@H](C)N2CCCCC2)cc1 9562725 SOHGAYMAESTTEP-LJQANCHMSA-N 495.649 4.240 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nnc1N1CCOCC1 9593225 MYQCQDNASQGLLL-UHFFFAOYSA-N 499.640 4.410 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccc(F)cc1 9593677 ZDUOMZPCSOILGQ-HHHXNRCGSA-N 459.521 4.259 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cc2ccccc2oc1=O 9638758 BDFRHVSXCCFHQH-UHFFFAOYSA-N 477.494 4.494 0 40 JIAB CCN(Cc1ccccc1)C(=O)C1CCN(Cc2cc(Br)c(O)c(OC)c2)CC1 9849605 CYKZSCGTFYMVAI-UHFFFAOYSA-N 461.400 4.424 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccc(F)cc3c2=O)cc1 9857384 AXWDASSHBYFNHV-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB Cc1ccccc1OCC(=O)NCC(=O)O[C@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10040813 HZIPBSHOUJITNZ-VWLOTQADSA-N 451.906 4.311 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 10112621 OIJQXRRXMPIQGR-GOSISDBHSA-N 454.548 4.002 0 40 JIAB CCC[C@@H](C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119467 JAQGWRIEQRMCRH-CQSZACIVSA-N 451.386 4.119 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 10366342 NQDNYUVEPKJCBR-GFCCVEGCSA-N 475.792 4.213 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCC(C)CC1 10544181 LUDJRHKYCQTJPE-NRFANRHFSA-N 472.607 4.148 0 40 JIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11069618 MKJJUURQMUATBA-KGLIPLIRSA-N 463.365 4.016 0 40 JIAB O=C(CSc1cc(-c2ccccc2)ncn1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 11903068 YBXOJJDMXBNYDG-UHFFFAOYSA-N 482.631 4.439 0 40 JIAB O=C(Nc1ccc(Br)cc1Cl)c1cc(Br)ccc1-n1cnnn1 12390950 LWMWTFTYTCFFBN-UHFFFAOYSA-N 457.513 4.093 0 40 JIAB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)c1 12415526 NBSJBHXPHZYZOY-UHFFFAOYSA-N 478.936 4.161 0 40 JIAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1 12548866 LNAXCCHRHJXCLR-UHFFFAOYSA-N 460.607 4.404 0 40 JIAB CCCn1c(CNc2cccc3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12582379 HKXWTCZKRVCISE-UHFFFAOYSA-N 464.591 4.233 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12745975 IGFKPNADVFFOCS-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1cccc(-n2cnnn2)c1 12770770 SMONMKSCOFXTJU-UHFFFAOYSA-N 469.936 4.441 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 12806643 SLODRQDJKATABE-HNNXBMFYSA-N 498.432 4.267 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1-c1cccc(C(F)(F)F)c1 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40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 16309700 CKUYJVZXMSJEOP-HSZRJFAPSA-N 466.607 4.493 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18067838 FNFXCVJZAPCFJI-PLXFJCCSSA-N 488.540 4.380 0 40 JIAB COc1ccc(Cc2nnc(SCc3nnc(-c4ccc(OC)c(OC)c4)o3)o2)cc1OC 19929175 MEVKCDHSKJWEGF-UHFFFAOYSA-N 470.507 4.037 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1 20020737 KISXLQQKIDYORT-KRWDZBQOSA-N 470.978 4.348 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 20489406 BZWWVYJTUBZRDY-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OCC 20491059 XVELLLSTVLEVAB-HXUWFJFHSA-N 488.650 4.212 0 40 JIAB CCn1c(SCC(=O)N2N=C(C)C[C@@]2(O)C(F)(F)F)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 20602333 BJMOYXGMSRESBW-ZRGWGRIASA-N 487.935 4.174 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)NCC4(N5CCN(C)CC5)CCCCC4)c(C)c3cc2c1C 20646592 AYHIRMXLFSKZMH-UHFFFAOYSA-N 479.621 4.073 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 22275140 JXKWCNSEHXPRAK-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(Cl)cc2)cc1 22430925 GCAJEHSVRSPIBQ-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1 23127004 AYGHRVWWEPCUDK-UHFFFAOYSA-N 451.573 4.079 0 40 JIAB CCOc1ccc([C@]2(C)NC(=O)N(CN3CCC[C@@H]3c3nc4ccccc4s3)C2=O)cc1 23955732 SZVAYMQOYPGVFA-DVECYGJZSA-N 450.564 4.257 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613174 VKFCFIFRNYSVCA-UHFFFAOYSA-N 469.022 4.106 0 40 JIAB COc1ccc(-c2cc(CSCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)on2)cc1 24843767 ZLPXDNCOFFCUGE-UHFFFAOYSA-N 464.547 4.020 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 25323561 FKYAOJMYIIPPPL-UHFFFAOYSA-N 481.556 4.062 0 40 JIAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(Br)cc2)c1=O 28538825 OVAZDGSROSFYRB-UHFFFAOYSA-N 477.384 4.474 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3F)n2)cc1 29114065 NXVWHYNDKGSSOS-UHFFFAOYSA-N 470.345 4.336 0 40 JIAB O=C1N[C@H](c2ccc(-c3cccc(F)c3)o2)[C@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 32624086 SZFMCXIQFSYJME-DBXWQHBBSA-N 466.362 4.329 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCC[C@@H]3c3cccs3)c12 32719141 RQICJAFIHTVKCM-VQIMIIECSA-N 470.620 4.016 0 40 JIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 32781203 CVMKCRZJMQIAQD-HXUWFJFHSA-N 455.002 4.365 0 40 JIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)C1C2CC3CC(C2)CC1C3 32809166 FPBUXUDXZJAKEV-YWCBHHLDSA-N 495.085 4.425 0 40 JIAB NC(=O)NCCCCCC(=O)N1CCN(Cc2ccc(-c3cccc(Br)c3)s2)CC1 32914541 ONZDWOQWWWLNFX-UHFFFAOYSA-N 493.471 4.051 0 40 JIAB COC(=O)c1cc(NC(=O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc(C(=O)OC)c1 32957903 CPWJWMYNFGNFFM-QGZVFWFLSA-N 487.512 4.388 0 40 JIAB O=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 40114632 LJJUDMVFUBWKBW-SFHVURJKSA-N 482.581 4.134 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(Cl)c(F)c3)no2)c(=O)n1Cc1ccccc1 48985942 XVSVXKBRJCDQIB-UHFFFAOYSA-N 468.897 4.164 0 40 JIAB CCOc1ccc([C@H](C)NCC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1OCC 49590302 COUYOYTUFPMNEQ-FQEVSTJZSA-N 479.577 4.395 0 40 JIAB CCCNC(=O)c1cccc(CNC(=O)N(C)CCCc2cc(-c3cccc(F)c3)n[nH]2)c1 58167167 FLVNSPNKUQELCX-UHFFFAOYSA-N 451.546 4.130 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 59475232 MYPORQVEKLWXPG-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CC[C@H](NC(=O)CSc1nc2ccccc2n1CC)c1ccccc1OCC(=O)N1CCCC1 59776962 GQJAJVGKHXGEFF-FQEVSTJZSA-N 480.634 4.417 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc2c(c1)OCCCO2 64987230 BPORWLWBNILXPG-UHFFFAOYSA-N 475.368 4.137 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)cc1OC 67673674 VAQCZXQDKKAEIF-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(NC(=O)NC[C@H]2CCCO2)cc1 69948229 WWQYDOMNFBSGDN-GOSISDBHSA-N 470.476 4.492 0 40 JIAB O=C(NCCNc1ccc(C(F)(F)F)cn1)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 84582022 NXDHGSALMOBKMK-RTBURBONSA-N 460.500 4.024 0 40 JIAB COc1ccccc1N1CN(Cc2ccccn2)Cn2c1nc(C)c(Cc1ccccc1)c2=O 95481387 JMPKGXIABMWJCD-UHFFFAOYSA-N 453.546 4.115 0 40 JIAB COC(=O)CN[C@@H](c1ccc(Cl)cc1)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 95946341 KBISMPZVZGTHBW-DEOSSOPVSA-N 498.963 4.470 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102724329 MCLUSCOJDLOQOY-FDFHNCONSA-N 450.878 4.105 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@@H]1c1ccc2c(c1)OCO2 103828844 KHFXWLOITQSUEJ-HSZRJFAPSA-N 481.574 4.241 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 216336340 VXDTVVWGSMLRBH-UHFFFAOYSA-N 458.967 4.446 0 40 JIAB Cc1ccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)cc1 223753609 JPZHJPFORCXDNZ-NRFANRHFSA-N 478.599 4.475 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224510931 XLPICWYVPSSPQR-QFIPXVFZSA-N 478.058 4.105 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(C)c2C)S(C)(=O)=O)cc1 224745302 MGVGKONVQYALLU-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224757978 KEYFREJOPISWSF-GOSISDBHSA-N 460.596 4.328 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225523296 JPZRYGAEEOQPHX-XMMPIXPASA-N 450.966 4.413 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 225524444 KGQMURBOGAWOSN-HSZRJFAPSA-N 496.604 4.430 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 225930616 ZEQDFPUTHOIKBN-KDURUIRLSA-N 468.671 4.444 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)c1 257263288 LPDUULLTVXEDGI-JOCHJYFZSA-N 456.546 4.411 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)nc1 257308801 TYDQDDOLOXAKNK-DEOSSOPVSA-N 466.545 4.259 0 40 JIAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H]1N1CCC(F)(F)CC1 257328633 XGMQLBFTYKHUTE-CZYKHXBRSA-N 462.537 4.345 0 40 JIAB C[C@@H](C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260790564 DEGSLYOTYMZLCZ-KKSFZXQISA-N 478.561 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccc(C)cc2)cc1 408613971 ZIAFATOWNMCCPR-OAQYLSRUSA-N 466.603 4.336 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408615157 MRTWTYGLPWESMS-GOSISDBHSA-N 477.948 4.270 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCOCC1 408616872 BKFXURGPLMNJQR-UHFFFAOYSA-N 468.600 4.419 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 408669647 RSPHBQIZNNPUHU-BFDANITOSA-N 474.557 4.133 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)c(C)c2)cc1 408675642 KCROCUNIALRFTF-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c(C)c1 409138673 GIIRHDPEOASVMX-FQEVSTJZSA-N 479.602 4.199 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 409344982 JWORCJKOQFLOBR-JLHYYAGUSA-N 469.998 4.320 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1C 409346324 KCGVZTDWBWMJFS-UHFFFAOYSA-N 468.320 4.027 0 40 JIAB Cc1cc(OCC2(O)CCN(CC(=O)NC(C)(C)Cc3ccccc3)CC2)cc(C)c1Cl 585273010 QDYQQVSHKWSEGE-UHFFFAOYSA-N 459.030 4.300 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)c2ccnn2C)Cc2cc(F)ccc21 643572246 CORYABKPRRAFJO-UHFFFAOYSA-N 485.648 4.333 0 40 JIAB COc1cccc(CN2CCC[C@@]23CCCCN(C(C)=O)CCOc2ccccc2NC3=O)c1 2037980848 KBQZDCVZVLJMCF-HHHXNRCGSA-N 465.594 4.080 0 40 JIAB COc1cccc(F)c1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2ccccc2OCC1 2037980858 KJLYMDPKDJIYHG-GBXCKJPGSA-N 470.585 4.376 0 40 JIAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(OC)ccc1OC 649313 ZQWOIKCHPIUFCE-UHFFFAOYSA-N 455.584 4.275 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3OC)C2)cc1OC 1261149 OBZMPEGOYXATIV-NRFANRHFSA-N 452.532 4.252 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1339380 TZIXDQOHKGIKLS-DEOSSOPVSA-N 489.532 4.316 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373039 DOCQZCGZYDOHKG-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB C/C(NCc1ccc(C(F)(F)F)cc1)=C1/C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O 1407462 GPSDZXNZGLPMAS-LFIBNONCSA-N 471.357 4.371 0 40 JIAB CCSc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccco4)n12)CCCC3 1816037 TYNKNVBDSQXGTR-UHFFFAOYSA-N 459.622 4.331 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N23)c1 2100764 AGMRYLZCJAJOQF-VJQVCKOASA-N 457.574 4.440 0 40 JIAB biogenic CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2109243 WOMCBWAMDPTTPR-DCMIEBIUSA-N 475.589 4.447 0 40 JIAB biogenic CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3cc(Br)ccc3OC)N2C1=O 2257542 QCOUIMOHIQMTJC-DOTOQJQBSA-N 467.385 4.448 0 40 JIAB COC(=O)c1ccc(CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)o1 3311980 LCHIRGISDLFBOL-MRXNPFEDSA-N 456.568 4.495 0 40 JIAB O=S(=O)(c1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1cccc(Br)c1 3435866 HQAYOXCBPGFXBZ-UHFFFAOYSA-N 466.378 4.029 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccccc1 3558133 OAUVBNSFKTUUAO-LJQANCHMSA-N 463.588 4.344 0 40 JIAB CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4758311 WEEZXTYSZCCMIM-DJOAIXOZSA-N 463.574 4.073 0 40 JIAB CC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccnc1)C(=O)Nc1cc(C)on1 8723478 BJCVZWPCTUFQHH-HSZRJFAPSA-N 496.527 4.412 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNCc2ccc(OCc3csc(C)n3)c(OC)c2)cc1 8775656 JYGLIYHGDIAQOT-UHFFFAOYSA-N 489.663 4.359 0 40 JIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)cc1OC 8852960 HEFXNSYSNJOWGC-UHFFFAOYSA-N 457.577 4.381 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c(C)nn(-c2ccccc2)c1Cl 8987432 XTSVSZQNFOGJIB-UHFFFAOYSA-N 461.747 4.274 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 9128269 ZFHGCYBYLZNMCB-UHFFFAOYSA-N 491.569 4.491 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 9217192 MMKNQQAKRSCCKG-QHCPKHFHSA-N 468.579 4.043 0 40 JIAB C[C@@H]1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C[C@@H](C)O1 9377721 GKSCLKVRPYCUOJ-IAGOWNOFSA-N 456.999 4.375 0 40 JIAB CCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccco1 9382251 TXONAEAZCUNLFA-FQEVSTJZSA-N 453.520 4.041 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1 9464974 PPDVROLUQTVQDP-RIYZIHGNSA-N 486.615 4.262 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)ccc1C 9507274 CQNVGEQBIJOURT-UHFFFAOYSA-N 487.651 4.035 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)on1 9579119 DKYURDICWRQQAN-INIZCTEOSA-N 459.547 4.280 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCC(c3nc4ccccc4s3)CC2)cc1 9634069 JVLWHQIZKMPEBA-QGZVFWFLSA-N 486.663 4.190 0 40 JIAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(C)C)cc3)nc1=O)CCCC2 9747194 VQJBWIQIAXBHDN-UHFFFAOYSA-N 456.656 4.318 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 9869546 GNCDMJUTIPUBOA-QFIPXVFZSA-N 453.292 4.298 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(Cl)c3)c3ccccc32)cc1 10272462 DQLUQYMTADYAIT-AREMUKBSSA-N 492.000 4.244 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCC(C)CC1 10544180 LUDJRHKYCQTJPE-OAQYLSRUSA-N 472.607 4.148 0 40 JIAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)NC3c4ccccc4-c4ccccc43)C2=O)cc1 11010322 CDELIFNVISKNIH-NDEPHWFRSA-N 453.542 4.292 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(CCc2ccccc2)CC1 11228664 DPURKKGUZDUWAG-UHFFFAOYSA-N 458.599 4.098 0 40 JIAB COc1cccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 11696242 LHLIWEYEEVGHKV-INIZCTEOSA-N 482.587 4.089 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(C)cc2Cl)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415308 MCEGIHYYPPHGJC-UHFFFAOYSA-N 498.952 4.233 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 12684380 OKIPUTBRURKYNW-UHFFFAOYSA-N 475.574 4.283 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)N(Cc1cccs1)C[C@@H]1CCCO1 12800316 YCRXPTLLLGVDTD-QHCPKHFHSA-N 496.654 4.317 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H](C)CCc1ccccc1 12802547 YFSKZYSDIPBTFC-JXFKEZNVSA-N 463.441 4.438 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13023769 IILDFEJRUUTRRE-XMMPIXPASA-N 474.540 4.045 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031192 JBWHFPPFAKARNJ-SANMLTNESA-N 470.577 4.072 0 40 JIAB O=C(CN1C(=O)COc2ccccc21)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 13112732 GGCVPWGRAJFNOZ-IBGZPJMESA-N 459.933 4.495 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccc(F)c1 13506855 BUKVOVIHAKCPEB-RUZDIDTESA-N 477.536 4.290 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507608 KTNAIUIGCGVCOB-DEOSSOPVSA-N 463.534 4.134 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(F)cc1F 13956095 GEIGQIRCGPYTML-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 16000715 QPQFCBGRFQUYRQ-KEZOAJOQSA-N 484.533 4.072 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)[C@@H](c3ccc(C)cc3)C2)cc1 16689566 AURUWDYZPFQCAP-HSZRJFAPSA-N 499.596 4.185 0 40 JIAB COc1cc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc(OC)c1 16841812 HVYJAXBFCDPZPU-UHFFFAOYSA-N 482.540 4.364 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 16960724 KTYAYWFSNKFIMF-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 19346996 NBJHAFZXACQJSQ-MHZLTWQESA-N 485.611 4.448 0 40 JIAB Cc1cc(C)c(Cn2c(=O)n(CCC(=O)N3CCc4ccccc4C3)c(=O)c3ccccc32)c(C)c1 20152909 IMCAJXJYMONPTD-UHFFFAOYSA-N 481.596 4.112 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4F)cc3)CC2)c1 20411609 GFGNZALEWVUXHX-UHFFFAOYSA-N 463.509 4.058 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 20488355 MVUZCWIVINXLET-HNNXBMFYSA-N 485.433 4.421 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20491882 FFGFREVIYLHQRD-KRWDZBQOSA-N 483.403 4.201 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)c1 20554897 IYCCJKRJKANODL-UHFFFAOYSA-N 468.579 4.342 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 20935943 VDQPLKPSZIDRQO-HSZRJFAPSA-N 473.639 4.190 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c(OC)c1 21595797 JGBLSKBIONNTRV-LBPRGKRZSA-N 475.636 4.142 0 40 JIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc([C@H](C)N4C(=O)c5ccccc5C4=O)nc32)c1 21801308 DFNQSEPVRHBBEE-INIZCTEOSA-N 466.501 4.051 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC 22527884 OQFNNIPJGGCUMV-HNNXBMFYSA-N 466.987 4.023 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 22708080 AIJSPLXFGFQHNU-QMMMGPOBSA-N 472.419 4.414 0 40 JIAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 23043346 DRMQNGCXBSRPPH-CUNXSJBXSA-N 469.566 4.260 0 40 JIAB O=C(Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)s1)c1ccco1 23681417 SCUCZIFSPLBSOI-UHFFFAOYSA-N 459.549 4.020 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCSCc2ccc(Cl)cc2)CC1 24611150 YUBPAWMWSBQWRT-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2OC)[C@@H]2CCCC[C@H]2C)c(OC)c1 31468531 XBAKYELYCUDIIP-WZONZLPQSA-N 499.608 4.179 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccccc1Br 32127551 BXZVCKPIGYSOAT-UHFFFAOYSA-N 474.336 4.430 0 40 JIAB O=C(CSc1nnnn1C[C@@H]1CCCO1)c1ccc(-c2ccc(Br)cc2)cc1 32828875 SNVAVQGVCIESGU-SFHVURJKSA-N 459.369 4.257 0 40 JIAB CN1CCc2nc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)sc2C1 32997959 MXKBTUTXRDENSF-UHFFFAOYSA-N 458.653 4.172 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@H](C)CC 33447134 KTUJTFMMKWOYKU-OMJMQIJPSA-N 476.913 4.389 0 40 JIAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 36063289 BYFPHAWTVLDENB-IJBPVIJFSA-N 481.058 4.086 0 40 JIAB C[C@H](SCC(=O)Nc1cccc(Br)c1)c1nc(N)nc(Nc2ccccc2)n1 36395539 WEVHNLVCFZHUDH-LBPRGKRZSA-N 459.373 4.393 0 40 JIAB O=C(O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F 40284430 KNPIDOGUWIYYJZ-SFHVURJKSA-N 459.275 4.189 0 40 JIAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024902 XGVXLVRIYAALHW-FQEVSTJZSA-N 497.617 4.233 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3C)cc(=O)n2o1 41089618 FURGOYAYOVMSEI-UHFFFAOYSA-N 496.317 4.276 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c1 41089682 MSHNFFRCVUOLMJ-UHFFFAOYSA-N 455.561 4.306 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)N(C)C1CCCCC1 46027728 JDJLQKLOCICQLT-UHFFFAOYSA-N 457.640 4.325 0 40 JIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)OC2 62001302 PCGUMSVSYWZNTA-LHHJGKSTSA-N 452.507 4.246 0 40 JIAB biogenic Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 67218206 ZIWZQCZMCLMJHW-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301406 JAXFKMKWPXDYID-UHFFFAOYSA-N 495.885 4.073 0 40 JIAB O=C(COC(=O)C1C[C@H]2CCC[C@H](C1)C2=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 100977009 WQRDABFKZKLTNU-WOJBJXKFSA-N 457.530 4.416 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102762027 GDFNDKPKSZGTAM-YPAWHYETSA-N 468.868 4.244 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)c1OC 110498601 KJMJYGRAKOIFNA-NSEVKLPCSA-N 484.618 4.459 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222925841 ODEZHMQXDGDIMV-KRWDZBQOSA-N 482.939 4.484 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223081764 ONRJGEPUNPIMDC-KRWDZBQOSA-N 491.426 4.477 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224013916 MYIBRKQJBVSMMV-IBGZPJMESA-N 499.460 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2cc(C)cc(C)c2)cc1 224070556 JAMZMOZEAJUSGR-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224080728 PLSJZTPWOPWBKT-SFHVURJKSA-N 461.400 4.041 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(OC)cc3)S(C)(=O)=O)cc2)c1 224697652 XIGRPRMZJTYYPC-UHFFFAOYSA-N 454.548 4.060 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(OC)cc3OC)S(C)(=O)=O)cc2)c1 224713455 IQMFJARDMVZZTM-UHFFFAOYSA-N 484.574 4.069 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 225159626 HPNZMZLMLDWAFS-KRWDZBQOSA-N 462.974 4.070 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1NC(C)=O 225313552 SKRCEPQVUZRCQM-LOSJGSFVSA-N 484.585 4.411 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(Cl)cc4)no3)ccc21 225719695 ZVAJUXLIDKBPJR-UHFFFAOYSA-N 478.983 4.168 0 40 JIAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001871 HMMYDPDGSJEIQB-ROUUACIJSA-N 471.646 4.441 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@H]1C(=O)Nc1ccccc1 245241311 ABKBZUOCAWCJLG-TTZMFTMZSA-N 460.505 4.143 0 40 JIAB CC(C)n1nccc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257232958 GNCRIMYYAYDQLL-VWLOTQADSA-N 475.033 4.170 0 40 JIAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1 257238883 HMYUSIKHDNRFSG-RUZDIDTESA-N 462.521 4.459 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 260408674 FVXHYOIMPQELDF-YADARESESA-N 452.576 4.064 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)c1 408584150 MKTRUCRATVDWDE-FQEVSTJZSA-N 452.576 4.312 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 408595915 WBKFKROVGDZALV-UHFFFAOYSA-N 473.938 4.117 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Cl)ccc21 408604313 IAUYZLPYEACFDM-ZDUSSCGKSA-N 461.349 4.494 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408661269 MHUKYSACCPUXNW-JPEVHGAISA-N 466.921 4.146 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl 408670472 QGYORAQELVNKHK-UHFFFAOYSA-N 464.754 4.301 0 40 JIAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409210600 FVRMMZLWKMAPHI-HAHDFKILSA-N 495.601 4.233 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccc(Cl)cc1 409388518 DGLCBDFBVCZMCV-UHFFFAOYSA-N 491.396 4.440 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CC[C@H]2CCCO2)Cc2ccccc21 643581371 ODTMZIJEBQQCMX-AREMUKBSSA-N 478.637 4.018 0 40 JIAB CC(C)(C)n1nc(Br)c2c(NCC3(N4CCSCC4)CCCC3)ncnc21 1559067556 LOMXXTRMUNBVIX-UHFFFAOYSA-N 453.454 4.117 0 40 JIAB CC[C@@H]1NC(=O)N(c2cccc(NC(=O)NC[C@@H](O)c3ccc(-c4ccccc4)cc3)c2)C1=O 1662220126 ANWPERJGWRXQJH-XZOQPEGZSA-N 458.518 4.044 0 40 JIAB O=C(CN1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccc2c(c1)OCCCO2 2037844053 MEAMCADULZUFPT-VWLOTQADSA-N 485.968 4.321 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 655976 DIFCVXZYSVQRQV-UHFFFAOYSA-N 454.979 4.429 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1Cl 902373 JMPDKDKOJIPXAK-UHFFFAOYSA-N 493.010 4.214 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)n1-c1ccccc1 907338 MKSKNXQUQXNBSK-UHFFFAOYSA-N 460.515 4.157 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cc2)nnc1-c1ccncc1 1342413 BRGPRFUXYZOEJW-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)nnc1-c1ccncc1 1342438 TUJQATDNYYAKCX-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3269123 AWTLOZMZOZOFLS-UHFFFAOYSA-N 473.407 4.426 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 3416516 IDNLGWJBKQANCR-UHFFFAOYSA-N 462.289 4.071 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CC)c1 6878415 ICMBHWYMUBYMRR-UHFFFAOYSA-N 473.986 4.471 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2sc3c(c2c1=O)CCCC3 8639823 ILCRHPDAUJVEGT-CVEARBPZSA-N 483.659 4.442 0 40 JIAB O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 8658555 GEHFRHSCEZKNCA-INIZCTEOSA-N 456.593 4.132 0 40 JIAB CC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)cc12 8870417 JWPMDVZDNYOJFR-UHFFFAOYSA-N 476.510 4.429 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 9284705 OQYDZSLTCAZDLC-UHFFFAOYSA-N 455.514 4.117 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 9356412 ZPPKLRTWULCEIH-UHFFFAOYSA-N 481.593 4.216 0 40 JIAB C[C@H](c1nnc(SCC(=O)c2ccc(O)cc2O)n1-c1ccc(F)cc1)N1CCCCC1 9396218 NPPRVZCQJXYZFL-OAHLLOKOSA-N 456.543 4.340 0 40 JIAB CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)NC1=NN=C(c2ccc(C)cc2)CS1 9408689 QHAGWBJWOFHMSA-IBGZPJMESA-N 489.630 4.319 0 40 JIAB Nn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nnc1-c1cccc(Cl)c1 9465871 ZMAFINYDLZQCSX-UHFFFAOYSA-N 463.748 4.417 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)no1 9468047 KEOSCAACFOLKOM-UHFFFAOYSA-N 487.588 4.180 0 40 JIAB CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1 9492855 LKJINECROHETSO-QGZVFWFLSA-N 477.483 4.171 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(NC[C@@H]3CCCO3)s2)o1 9546784 AWVQEWPBBRMJLX-AWEZNQCLSA-N 456.553 4.435 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)Cc2ccc(OC)c(OC)c2)cc1 9580543 NXLXSKDOJDTFSZ-DEOSSOPVSA-N 488.540 4.176 0 40 JIAB O=C([C@@H]1CN(C(=O)c2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCCCC1 9642977 ATAXGUTXGCVJAU-NRFANRHFSA-N 451.523 4.370 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9665559 MESWZHVYVGVITB-UHFFFAOYSA-N 460.921 4.128 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 9761788 OHTSCXWMBAYSQF-UHFFFAOYSA-N 495.841 4.099 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)CC(=O)Nc3cccc(F)c3)cc12 9873995 UPQWBBCKVJIJMN-UHFFFAOYSA-N 454.502 4.443 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCC(=O)c1ccc(F)c(F)c1 9882485 HEGSSFWOTKJJNL-KPKJPENVSA-N 483.492 4.156 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 9909685 VDMVWHBXKYYQOI-SFHVURJKSA-N 499.596 4.437 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)cc1C 10220594 VNTDGWRHOXHAQR-UHFFFAOYSA-N 488.569 4.353 0 40 JIAB CC[C@@H](C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1 11055402 OUHPNCDIPMSLIJ-CQSZACIVSA-N 499.427 4.239 0 40 JIAB CCN1CCN(c2ccc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)cc2C)CC1 11323713 IMHAHOBJIMUCJQ-UHFFFAOYSA-N 469.029 4.281 0 40 JIAB C[C@@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 11380324 JXQISEBCTNVEEX-CYBMUJFWSA-N 494.543 4.088 0 40 JIAB O=C(CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)Nc1ccc2c(c1)OCCO2 12377053 RTWJUVCZLMDLST-UHFFFAOYSA-N 469.526 4.447 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(C)C)ccc2OC)cc1Br 12521421 OBUJLSYUWXKYBU-UHFFFAOYSA-N 471.373 4.252 0 40 JIAB CCCCn1c(CN[C@@H](c2ccccc2)c2cccs2)nc2cc(S(N)(=O)=O)ccc21 12530004 OSCQROGMZONHBZ-QHCPKHFHSA-N 454.621 4.425 0 40 JIAB C[C@H]1CCc2c(sc3nc(SC[C@@H]4CSc5nnc(-c6cccnc6)n54)nc(N)c23)C1 12545471 KMZDCTQTHICJQE-WCQYABFASA-N 467.649 4.491 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O)c1cccc2ccccc12 12777074 QCKVRGXBBRWTBJ-MYYSRTQBSA-N 480.362 4.247 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3ccccc3OC(F)F)nc2c1 12806547 ZIXBGMTVTHXTHS-MRXNPFEDSA-N 476.501 4.256 0 40 JIAB COc1ccc([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2Br)cc1F 12869437 FPAOXOQGKRPXJU-SECBINFHSA-N 467.154 4.399 0 40 JIAB O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 12897409 LSPVGVAZUAGNBW-UHFFFAOYSA-N 483.949 4.359 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4ccccc4c3)CC2)cc1 12975368 SBNPGUYONUDSBL-GOSISDBHSA-N 452.576 4.127 0 40 JIAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC[C@@H](c2nc3ccccc3s2)C1 12981943 ROLXXJNXDVSTAO-UONOGXRCSA-N 454.621 4.152 0 40 JIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12982860 YZCVLPLVCLVWMH-UHFFFAOYSA-N 469.460 4.006 0 40 JIAB CCOC(=O)N1CCN(Cn2nc(-c3ccc(Cl)cc3)n(-c3ccccc3)c2=S)CC1 13063443 XBWPRWCCWDFYMM-UHFFFAOYSA-N 457.987 4.455 0 40 JIAB Cc1cc(/C=C/C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c(C)n1C1CC1 13126201 INIODKMLWLOHBU-DHZHZOJOSA-N 477.996 4.001 0 40 JIAB Cc1ccc(C)c(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc3sc4c(c3c2=O)CCCC4)c1 13137592 XQSDLAAPCBKQPJ-LJQANCHMSA-N 484.647 4.254 0 40 JIAB O=C1CN(C(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)c2ccccc2N1 13847089 RLDONJBZHXUSAI-UHFFFAOYSA-N 490.368 4.174 0 40 JIAB COc1cc(OC)c(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 14009412 JGLWIPZIBAKNPJ-OVCLIPMQSA-N 451.704 4.213 0 40 JIAB COc1cc(CNC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)ccc1OCc1ccccc1 14129450 KSFHFRKXZNSDDK-HMILPKGGSA-N 493.604 4.027 0 40 JIAB O=C(CSc1nnc(COc2ccccc2F)o1)Nc1ccc(I)cc1 14152706 WAGXFHLEEQPDFG-UHFFFAOYSA-N 485.278 4.123 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccc2c(c1)OCCCO2 14185112 QJXHINCYASHQOD-JOCHJYFZSA-N 470.570 4.388 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2Cl)CC1 14273417 HKBVFUXYMSLDRP-UHFFFAOYSA-N 450.366 4.378 0 40 JIAB COc1ccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]23C(=O)Nc2ccccc23)cc1 14671960 JENNXDXFJGCJBM-HHHXNRCGSA-N 453.498 4.079 0 40 JIAB CCOc1ccc(OCCS[C@@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 15590154 IUPBKTYJXXEHEV-HNNXBMFYSA-N 487.043 4.128 0 40 JIAB Cc1ccccc1C(=O)N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 15978865 OZHLODQANHBUGE-UHFFFAOYSA-N 495.564 4.271 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1 17357869 GTRSFOFIPZTKSK-UHFFFAOYSA-N 498.048 4.119 0 40 JIAB Cc1ccc(CN2C(=O)NC(=O)[C@]3(Cc4cc5cc(C)ccc5nc4N4CCCC[C@@H]43)C2=O)cc1 18142509 YZLAAQMHYIUORF-QDPGVEIFSA-N 468.557 4.032 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 19822635 LLLQFESFFXTYKD-UHFFFAOYSA-N 494.661 4.157 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 20020130 UMTBCQPKVLILNY-IBGZPJMESA-N 468.575 4.369 0 40 JIAB COc1ccc(CN2CCc3nc(SCC(=O)Nc4cccc(Cl)c4)nc(O)c3C2)cc1 20467749 UKBWYPSPNKBWLO-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB CCCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12 20609818 PYHUFQSMJLMRAD-UHFFFAOYSA-N 453.524 4.083 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(F)cc2)CC1 22540166 ACWLKKABDASBTD-HNNXBMFYSA-N 468.978 4.156 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)ccc1Cl 22641934 LQWAGINEJBZZSV-LBPRGKRZSA-N 468.000 4.056 0 40 JIAB Cc1ccc([C@](O)(CCNc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)C(F)(F)F)o1 22751618 SOZNUKLCCRYKBL-OAQYLSRUSA-N 484.544 4.294 0 40 JIAB CCc1oc2ccccc2c1CN(C)Cn1c(C[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 23982516 XMWWUGVDWDIRBN-SFHVURJKSA-N 451.592 4.412 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)c1c[nH]c2ccccc12 23983514 IFRWNVISJXZHIK-KRWDZBQOSA-N 479.581 4.261 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)NC1CC1 25780428 PYJCQMHVEYHZSP-CQSZACIVSA-N 476.982 4.212 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(C)CC1 31805036 ZCJUMUVXIKYLER-PXCJXSSVSA-N 453.457 4.088 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 34873521 UHNBQAPYXAGNPR-VWKPWSFCSA-N 473.620 4.080 0 40 JIAB O=C(COc1cccc(C(F)(F)F)c1)NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1 41089872 MKQHMCAMEBQGDR-UHFFFAOYSA-N 494.882 4.185 0 40 JIAB COc1cccc([C@@H](CNC(=O)CN2CCc3ccccc32)c2c[nH]c3ccccc23)c1OC 48290552 DGCQHNGCDQZCIQ-HSZRJFAPSA-N 455.558 4.496 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1 48302173 MUPROMQFJYKMOJ-CQSZACIVSA-N 469.950 4.313 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccccc2OC)nc2ccsc2c1=O 57425571 PAHQGEREXSCWGC-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478355 CVRPTQPBGHQGQC-HSZRJFAPSA-N 451.954 4.300 0 40 JIAB O=C(CNc1cccc(OC[C@@H]2CCCO2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 57769947 ZOISNRCPJOTUNV-GOTSBHOMSA-N 452.551 4.181 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)[C@@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC 60298081 HENXIDVHBGVCMK-JIPXPUAJSA-N 477.605 4.470 0 40 JIAB CCOc1ccccc1C(=O)[C@H]1[C@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 61958052 NXEUHYNOOZVOSO-FVDHQCDJSA-N 493.563 4.100 0 40 JIAB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85889201 BEHVDOBUKFSOBR-HWZSZQGASA-N 475.633 4.398 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1O 96114595 QLIGKKFGBZNLDC-OAHLLOKOSA-N 460.438 4.329 0 40 JIAB biogenic CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C1 102566127 NBZLQMBHEJRIBH-FDDCHVKYSA-N 467.532 4.287 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 108267294 JNBQPRDMYBQZHU-UHFFFAOYSA-N 496.395 4.447 0 40 JIAB CO[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 123399948 BJSZIYQPTILUHA-YVLVYQQWSA-N 464.599 4.059 0 40 JIAB COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 165026520 NBFMIRJGJJGAPY-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)ccc1OCC(=O)O 215095277 SXYKGYMLBKDAMU-RQZCQDPDSA-N 478.320 4.158 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3ccc(C)o3)C(=O)Nc3ccccc3)CC2)cc1 215733936 LNKGABOFFPVVGD-XIEYBQDHSA-N 457.530 4.162 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(Cl)c1 216250771 RPDVMWCYLFMLFJ-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1C 222996120 LDMYAIBTCYSKQK-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223021208 CIINERPCVKXFCZ-WOJBJXKFSA-N 457.397 4.254 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(C)=O)cc1OC 223047228 JMKYUVHWOSVYMN-RUZDIDTESA-N 460.574 4.023 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 223056804 IOHWXNPZRAUGSV-VWLOTQADSA-N 466.603 4.469 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223916724 YXMCEWQSOUTRLJ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1OC 224696590 XKRDNJLFMWKKPF-GOSISDBHSA-N 456.558 4.252 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 224713812 QNXDLSYFOZFJEU-UHFFFAOYSA-N 462.921 4.264 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)S(C)(=O)=O 224740860 JBPCBSKXWUVKAC-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224783589 KGGDUGFWYPXTHX-AWEZNQCLSA-N 459.395 4.426 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224858396 NYPCDVATTCOFKE-OAQYLSRUSA-N 474.623 4.277 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(C)(=O)=O 225063920 GWBHJNRREOWAIO-UHFFFAOYSA-N 495.626 4.435 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1NC(C)=O 225311816 JCUOPZXGEPAWOJ-JWQCQUIFSA-N 484.585 4.411 0 40 JIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225439115 WUPAHIRNEMUFKQ-QHCPKHFHSA-N 457.574 4.176 0 40 JIAB COc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1C 225760774 DSVKUTLKQCJDSB-UHFFFAOYSA-N 462.546 4.175 0 40 JIAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225994854 RPMYWZKZZZJLFN-UHFFFAOYSA-N 490.073 4.410 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCc2cc(Br)ccc21 226077390 DQFZJGAJGNODTR-OAHLLOKOSA-N 483.815 4.093 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc2nc(NN)sc2c1 226312782 DDASXLYFKZJLTF-UHFFFAOYSA-N 486.189 4.433 0 40 JIAB COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@H]32)cc1OC 248329528 DFILFLBFZIMCIO-XDARBLIXSA-N 457.611 4.202 0 40 JIAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2Cc1ccc(OCC(=O)O)cc1 257225872 FIFBLSYVLLCUMV-HJOGWXRNSA-N 466.578 4.375 0 40 JIAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3ccccc3CN3CCOCC3)n2)c1 257321460 WBUDFSOEIBTMLH-HHHXNRCGSA-N 456.590 4.185 0 40 JIAB C[C@H](CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 260848763 PSYFSHKEAZVLSE-UZUQRXQVSA-N 470.978 4.216 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)c1 408553890 RCCHJNZSNKBJAX-UHFFFAOYSA-N 460.596 4.175 0 40 JIAB CC(C)CNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408575933 LPYGIHPGMWVENV-UHFFFAOYSA-N 491.773 4.152 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC(c2ccccc2)c2ccccc2)C1 408584180 MSNDAAXNFARMPJ-QHCPKHFHSA-N 478.614 4.310 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N1CCC(Cc2ccccc2)CC1 408591387 LVWIBRISKYOIJW-UHFFFAOYSA-N 470.635 4.030 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)sc2c1CCC2 408615482 ATSDZBADRGKTTO-UHFFFAOYSA-N 484.599 4.166 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1NS(=O)(=O)c1ccccc1 408624206 GDLUWQYJLMPIJU-UHFFFAOYSA-N 463.559 4.366 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)cc(C)c1Br 408661713 HDWMDKVWYXMNSP-UHFFFAOYSA-N 465.319 4.496 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@H]21 408669386 WGNYLZCTWUIPLZ-KIXAIZAISA-N 499.350 4.491 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1c(F)cccc1F 408674890 DSSOVNVZGZHZBZ-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB COc1ccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 408705582 IYWLUQULONLUJV-SFHVURJKSA-N 478.545 4.091 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 408932262 VFACOAASUIIETH-YVLHZVERSA-N 461.337 4.441 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(=O)(=O)c1ccccc1 409120634 RIUMOMKYBDZJFJ-UHFFFAOYSA-N 479.602 4.215 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409121756 WDJBZRXCERZJPM-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB CC[C@H](C)Oc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OC 409138746 HKAHVFXLBSZDDC-KBVGCWLLSA-N 491.347 4.160 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409149479 HHSUPVYTOALXLA-PAJXCOJRSA-N 495.601 4.376 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc(Br)cc1 409171524 CXZAGWCCUGAYJG-OUKQBFOZSA-N 461.337 4.173 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 409359058 MQWZRTKTEWUPHU-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C 409392323 RGVVUEUGBOJRCA-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB COc1ccccc1Cn1nc(-c2cc3c(cc2OCC(=O)O)OCO3)cc1-c1ccccc1OC 585265198 YRFCHWOXVPEHPO-UHFFFAOYSA-N 488.496 4.475 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1C[C@@H]1CCCO1 2420339 RLIAFSPAXGIAEH-KXBFYZLASA-N 458.283 4.419 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 2646451 VJUMFDMNFOYKMO-GOSISDBHSA-N 460.239 4.418 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c1 2665267 FRYQKWXBMHRLSU-UHFFFAOYSA-N 457.533 4.136 0 40 JIAB COc1cc(C(=O)NCCOC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc(OC)c1OC 3237299 HNXJVQOKFIGXMS-UHFFFAOYSA-N 495.557 4.008 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3333017 KIGGTIVLHYPHOD-HXUWFJFHSA-N 451.832 4.081 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1 8607270 FTNXYFZCPAUXLZ-UHFFFAOYSA-N 462.531 4.192 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccnc4)cs3)cc2)C1 8660852 MNTADZLHURWNIQ-HOTGVXAUSA-N 456.593 4.124 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 8832558 YRZUHCNHHQOXFZ-HNNXBMFYSA-N 450.366 4.458 0 40 JIAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1 9239033 HKQJQPUTPMYBHZ-VXKWHMMOSA-N 457.559 4.029 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1cccnc1 9283866 PLTVBTWRGVMVOL-UHFFFAOYSA-N 463.538 4.276 0 40 JIAB CN1CCN(c2nc3ccc(OC(=O)c4ccc(C(=O)c5ccccc5)cc4)cc3s2)CC1 9316209 RRQJSUMDQIBKJG-UHFFFAOYSA-N 457.555 4.498 0 40 JIAB CCOC(=O)c1c(CN2C(=O)C(=O)N(C3CCCC3)C2=O)nc2ccccc2c1-c1ccccc1 9316326 UXPGXOGPGNDWCU-UHFFFAOYSA-N 471.513 4.312 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N[C@@H](C)CCc1ccccc1 9356499 LJQGVNSKQRFTBU-FQEVSTJZSA-N 452.576 4.312 0 40 JIAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n(C)c2c1C 9393781 UQVJRHSUIKMSAV-XGBCSFPLSA-N 457.621 4.018 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)[C@@H]1COc2ccccc2O1 9396727 KUWCJSKLFXLQAB-VWLOTQADSA-N 494.569 4.432 0 40 JIAB COc1ccc(-c2cc3ccc(OCCN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)cc3oc2=O)cc1 9409914 UBUOVOKOPCPNGE-KNQAVFIVSA-N 484.552 4.128 0 40 JIAB biogenic Cc1nc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(sc2n1)CCC3 9507497 UWRBWFHKEYLBLV-AWEZNQCLSA-N 479.631 4.406 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@H](C)c1nnc(-c2ccccc2)o1 9645600 HXRGMHKCJDGRRM-QGZVFWFLSA-N 455.536 4.138 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)N1CCC(c2ccccc2)=N1 9664512 SHINMKMBIQKNOV-UHFFFAOYSA-N 454.559 4.117 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 9725076 JYBSATCVFYJSLZ-NRFANRHFSA-N 491.679 4.486 0 40 JIAB Cc1ccsc1CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9824029 NJADSQSOTXPDGI-UHFFFAOYSA-N 472.588 4.291 0 40 JIAB COc1cc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc(OC)c1 9934257 AZBLSVWMLYBSCG-JOCHJYFZSA-N 495.557 4.140 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C12CC3CC(CC(C3)C1)C2 9962851 IRIMXGOTBYWUOO-ZBBKGZSWSA-N 471.601 4.203 0 40 JIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10291737 MURXMDRUHZJXIB-QFIPXVFZSA-N 494.560 4.472 0 40 JIAB CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)c1 10294740 UJNJHZVCINBCIA-UHFFFAOYSA-N 470.547 4.180 0 40 JIAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 10603416 AVBKZUDCVWMXTF-UHFFFAOYSA-N 468.497 4.434 0 40 JIAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 10692062 OARVMIMTPCSHLI-UHFFFAOYSA-N 484.405 4.132 0 40 JIAB CCOCCCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nc2ccccc2c1=O 10785694 WPQKZAHVWYPHAH-SFHVURJKSA-N 451.592 4.283 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc2c1=O 10785987 IGQORKHDMWONRF-UHFFFAOYSA-N 494.386 4.456 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(OC)cc3OC)ccc2Cl)cc1 12526410 LGTKCGUFAJEYNA-UHFFFAOYSA-N 490.965 4.348 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccccc2)cc1OC 12629299 HNZUQAPBXDKKHS-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)Nc1cc2c(cc1Cl)OCCCO2 12772702 HXGSIMRBNHRIGX-UHFFFAOYSA-N 472.756 4.317 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N(CC)CC 12778069 WXVCOBUZOJGRKE-UHFFFAOYSA-N 475.394 4.440 0 40 JIAB CCCc1nnc(SCC(=O)NC[C@@H](CCC)c2ccc(Cl)cc2Cl)n1CC(=O)O 12778963 LMCJHYNXTFYDFG-CYBMUJFWSA-N 473.426 4.414 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 12795800 MMOUFDPGGPCXBB-IBGZPJMESA-N 451.386 4.248 0 40 JIAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1ncc(Cc3ccc(OC(F)(F)F)cc3)s1)CS2 12923840 HITVRGDCDZQXPK-RDTXWAMCSA-N 457.499 4.025 0 40 JIAB CCOc1ccc(-c2nnc(SCc3csc(N(C(C)=O)c4ccccc4OC)n3)n2N)cc1 12972605 AYHCIDDZPMXPFL-UHFFFAOYSA-N 496.618 4.500 0 40 JIAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCN(S(=O)(=O)N4CCCCCC4)CC3)c2c1 13000302 PXJBXPDEJRGGGA-UHFFFAOYSA-N 492.645 4.089 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 13101094 SSRMVZQECXSSFR-UHFFFAOYSA-N 471.863 4.161 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccccc1 13361992 KDLLXEVKDZZDSF-UHFFFAOYSA-N 467.635 4.478 0 40 JIAB CCOC(=O)c1nnsc1Sc1c(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)nnn1C 13517223 XDHKQBJHJATJMH-UHFFFAOYSA-N 493.785 4.207 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1 13583735 KEHUCCZSGVQCCB-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2ccccn2)C4)cc1 13693495 KOCUUVHTJYLEAO-UHFFFAOYSA-N 458.470 4.427 0 40 JIAB biogenic Cc1nc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OCC(F)(F)F)cs1 14018575 PSVLTADQLJTHLA-VMPITWQZSA-N 489.541 4.219 0 40 JIAB CCc1cc(I)ccc1NC(=S)NC(=O)/C=C/c1ccc(OC)cc1 14271114 ZUGXPDMXQDCATP-IZZDOVSWSA-N 466.344 4.389 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 14369794 CESFSPHCUWEFFZ-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN(C)CCOc1ccccc1C 15099916 URGQWRZWGWUZDG-UHFFFAOYSA-N 477.561 4.214 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)c1 15882197 BGHZLZUZSZNQHB-UHFFFAOYSA-N 468.579 4.198 0 40 JIAB CCCCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)cccc12 16638920 SKDOSOSAQDEEBV-GOSISDBHSA-N 483.590 4.172 0 40 JIAB CCOC(=O)[C@@H](OC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)c1ccccc1 16682201 JQGYBGONPFOBRP-QHCPKHFHSA-N 452.528 4.263 0 40 JIAB COC(=O)Cc1c(C(=O)OC)sc2nc(CSc3cc(Cl)ccc3Cl)[nH]c(=O)c12 17285512 GMZHPZHFAFCHOB-UHFFFAOYSA-N 473.359 4.086 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Br)cc3)c2C(N)=O)C1 18191361 RKXVDEBDXRPMDP-FZPLPXEFSA-N 478.437 4.261 0 40 JIAB COc1ccc2[nH]cc(CCN3C(=O)[C@H](CC(=O)NCc4ccccc4)n4c3nc3ccccc34)c2c1 19819420 XVMRGQWTLOFWRU-SANMLTNESA-N 493.567 4.363 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 19927850 MTKKIABAYHNMPV-UHFFFAOYSA-N 461.341 4.142 0 40 JIAB COc1cc(OC)c(NC(=O)CCC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1Cl 20738043 CQNAKGCDQMCSPA-UHFFFAOYSA-N 459.905 4.281 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)COc1ccc2c(c1)OC1(CCCCC1)CC2=O 20739760 HWZSYXYIIXSZEM-UHFFFAOYSA-N 452.507 4.339 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)Cc3ccccc3)CC2)cc1 21578430 BUSZGNVZORCCNV-UHFFFAOYSA-N 484.021 4.341 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1C 22268417 XKRHYHRZWNKVSP-NRFANRHFSA-N 474.529 4.200 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(Cl)cc2)cc1 22430931 XRQHXLXWHUPKNJ-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1Cl 22755661 TWRDBYHIPHFANQ-UHFFFAOYSA-N 495.944 4.285 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccccc1 24357925 SXKHKYJHCKSDOE-ISKFKSNPSA-N 460.486 4.016 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608770 BANQINMBBYKYAS-QGZVFWFLSA-N 492.041 4.049 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccc(Cl)cc3)CC2)c1 24611949 UXJORLXCBXCIFR-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24682483 IRTPMHYUMYRMHV-CQSZACIVSA-N 455.923 4.108 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN([C@@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1 26599565 FCEBYOJHXVSTAQ-ROUUACIJSA-N 485.535 4.352 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 27571094 PVERPYPGUSAQLE-YAMZUNRSSA-N 481.681 4.306 0 40 JIAB CCCNC(=O)CN1CCC(NC(=O)CS[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 29218056 VHFZKFQAPGWDEA-RUZDIDTESA-N 474.070 4.269 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1 30620369 YEVCZSIVEYDGPC-GOSISDBHSA-N 463.559 4.037 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1OC 33311961 ZQAZQNYXICVJGC-SFHVURJKSA-N 462.550 4.380 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c(OC)c1 33803434 GARJTYINFSKSBZ-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB CCc1cc(C(=O)c2ccccc2OC)c(NC(=O)CN2CCN(c3ccccc3F)CC2)s1 36319051 FIYNVEJGAKKVRX-UHFFFAOYSA-N 481.593 4.450 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 36370314 GZNGDMJKPPWYSD-NBGIEHNGSA-N 485.675 4.295 0 40 JIAB CCOc1ccccc1NS(=O)(=O)c1cc(-c2nn(CC)c(=O)c3c2CCCC3)ccc1C 46027583 TVXNNEARBZCSJW-UHFFFAOYSA-N 467.591 4.317 0 40 JIAB C[C@H](N[C@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 57315223 JYLIYMKGLDOENW-SJORKVTESA-N 450.004 4.192 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1 57492626 POSCIPLMSBOWFG-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1cccc(-n2nnc(C(=O)NCc3ccccc3C(F)(F)F)c2-c2ccncc2)c1 67261774 HEUYDECCTOROMQ-UHFFFAOYSA-N 453.424 4.287 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)NCc4cccc(OC)c4OC)nccn3n2)cc1 67290484 XBWYBXKGAQUZMS-UHFFFAOYSA-N 478.574 4.221 0 40 JIAB COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115367 RFJHHZKIXDNIHQ-GOSISDBHSA-N 460.438 4.295 0 40 JIAB biogenic O=C1[C@@H]2[C@@H](c3ccc(Br)cc3)N3CCCN3[C@H]2C(=O)N1c1c(Cl)cccc1Cl 102686609 LLYHWUSAOTXZRZ-JFIYKMOQSA-N 481.177 4.292 0 40 JIAB CC1(C)[C@@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@]1(C)C=C[C@@H]3[C@]34C=C[C@@]31c1ccccc1CC4)C2 104293882 GYADQJKRVWCFCY-LAJKXMATSA-N 455.602 4.479 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nnc4c(n3)-c3cccc5cccc-4c35)CC2)cc1 215755315 OHDPAIXVNFKTGM-UHFFFAOYSA-N 481.581 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)cc2)cc1 216446127 SAVIBVKSLKDWRG-QGZVFWFLSA-N 484.574 4.029 0 40 JIAB CCCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223056142 IKVVFZJORASISJ-XMMPIXPASA-N 458.558 4.472 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223080137 AMSVMHJHDDMQKK-FGZHOGPDSA-N 451.548 4.137 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCSc2ccccc2)s1)c1ccc(Cl)cc1Cl 223131262 RRCXVMHTTKSTNJ-UHFFFAOYSA-N 489.431 4.168 0 40 JIAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)CCC2 223179951 MRXSFXMCGFNLDY-GOSISDBHSA-N 452.551 4.387 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2nnc(SC(C)C)s2)cc1 223234877 FXGRBIQDTYDRDG-UHFFFAOYSA-N 462.622 4.424 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2cccc(Cl)c2)cc1 223837584 FYNJQBJNMKVMEE-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1 223929814 RCFLAOCRXPIVLJ-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3C)Oc3cc(C)ccc32)cc1 223947429 USHKHVCLZUWECM-SANMLTNESA-N 494.613 4.072 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccc(Cl)c(C)c1 224207877 QRIFORJOZHNPCU-UHFFFAOYSA-N 460.939 4.136 0 40 JIAB CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)OCCO2 224345438 GVGSHRKHYAFFPK-UHFFFAOYSA-N 494.613 4.233 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224874034 YVLQAKIKQWYOEK-IBGZPJMESA-N 458.574 4.499 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224957804 RQXRRCJUWFDOOM-DEOSSOPVSA-N 471.601 4.422 0 40 JIAB COc1cc(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)O)cc(OC)c1OC 257210409 BUMGNNRSQKHNKX-UHFFFAOYSA-N 495.528 4.027 0 40 JIAB Cc1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)on1 257238379 HKSLPTHEUKDWNB-DEOSSOPVSA-N 459.974 4.340 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4ncnc5ccccc45)C3)o2)cc1 257271600 MYZDPNQUAWKIIG-LJQANCHMSA-N 458.518 4.002 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](Cc3cn4ccnc4cn3)CC2)cc1OCc1ccccn1 257335704 YLMKHNUYVJRSNA-FQEVSTJZSA-N 471.561 4.197 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)cc1 260575675 IVKIJQXFSFTNNJ-NHCUHLMSSA-N 458.624 4.289 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1ccc2c(c1)OCO2 408589483 HYJCRERITZQFNG-UHFFFAOYSA-N 478.885 4.026 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc2ccccc2c1 408592119 LBXLDDYZYOPHBR-RGVLZGJSSA-N 480.904 4.448 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)cc1 408615564 QSIBTTWWOCTRRR-OAQYLSRUSA-N 471.557 4.315 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 408650400 BCXIIWUTFZCTIS-WRGFRKCQSA-N 474.557 4.133 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408656331 NILKEVKCGMMYHE-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB O=C(COC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 408736691 FNNHJIPRAXJKGW-HSZRJFAPSA-N 457.482 4.407 0 40 JIAB CCCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc1 408824673 HCSWTCYOFVYAIJ-QFVBLGFASA-N 497.016 4.241 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 409027337 AONNCMFNIXLWKS-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 409127024 BWQLILBUUHYFSM-NDENLUEZSA-N 469.950 4.298 0 40 JIAB COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 409191974 RLNCWZCGNJHNET-BHDDXSALSA-N 495.362 4.188 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 409270348 DLSCDNHSUIKZPL-UHFFFAOYSA-N 493.368 4.234 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1Cl 409393379 VXOUVKYWIXRTJA-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB O=C(C1CN(C2CCCCC2)C1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565557 IVILAZRAMHZSSW-UHFFFAOYSA-N 481.681 4.171 0 40 JIAB CCc1cccc(CC)c1-n1c(SCC(=O)C2(C(=O)OC)CC2)nnc1-c1cccnc1 1640684014 OBVARPHEOVRPQE-UHFFFAOYSA-N 450.564 4.069 0 40 JIAB CN(C)c1ncc(-c2ccccc2F)c([C@@H]2CCCN(Cc3ccnc(N4CCCC4)n3)C2)n1 2037846134 PRFWILDKAAEDOX-LJQANCHMSA-N 461.589 4.119 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3cc4c(cc3C)OCO4)CCCC[C@H]12 2037980727 GMJZHHRAYLHRLP-JWQCQUIFSA-N 480.605 4.408 0 40 JIAB O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(-c2ccccc2)cc1 675588 OCXOCSCQTLXMJU-UHFFFAOYSA-N 465.600 4.265 0 40 JIAB CN(CCc1ccccn1)C(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 866877 CFWRUAARGWFTFU-DZGCQCFKSA-N 453.852 4.500 0 40 JIAB CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 885171 GVXCRWWGHSLZJB-UHFFFAOYSA-N 452.576 4.266 0 40 JIAB COc1cc2cc(CN(C(=S)NCc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC 895396 RIVRYPFKVTXXDK-UHFFFAOYSA-N 455.580 4.348 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 927419 VDVFJMBATGLZSP-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1 1326712 LWOBVTVWOANXCZ-OXQOHEQNSA-N 487.438 4.483 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1 1326716 LWOBVTVWOANXCZ-UZLBHIALSA-N 487.438 4.483 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)NCCCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C 1575164 FWWYZFVGACBDJT-UHFFFAOYSA-N 494.723 4.418 0 40 JIAB CCCCCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 1914730 LMUQFOUOKXKNKW-QHCPKHFHSA-N 478.553 4.187 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 2189295 UCHCMICGJAOFFD-GTWFGUSFSA-N 498.604 4.269 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@]1(C)CC1(Br)Br 2383469 GJKLESPAGMREIU-INIZCTEOSA-N 474.149 4.188 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)c1O 2434689 PLYDCABCRXEJJD-GTWFGUSFSA-N 480.589 4.341 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2Cc2ccco2)c1 2444757 ZOFURQTXGBQBBE-UHFFFAOYSA-N 480.546 4.343 0 40 JIAB COc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccccc12 2693117 UDBCQLUHBPODSK-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C(=O)O)cc2)cc1 3212005 CBENYENIEWSNEP-UHFFFAOYSA-N 464.503 4.271 0 40 JIAB CCc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1 3228383 DAEMVVQUKLJNSP-UHFFFAOYSA-N 471.538 4.254 0 40 JIAB COCCCn1c(SCc2nnc(-c3ccccc3)o2)nc2sc3c(c2c1=O)CCC3 3522984 KIZNHVQCIVFZMR-UHFFFAOYSA-N 454.577 4.326 0 40 JIAB COc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 3547158 NUOXAKVJVNWXAD-UHFFFAOYSA-N 492.519 4.268 0 40 JIAB CN(C(=O)/C=C/c1ccc2c(c1)OCO2)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 3614957 GRQZTKOSIIKODJ-XVMYRHOCSA-N 472.497 4.038 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)nc12 3987257 LKKUABCRDHDOFA-HUUCEWRRSA-N 459.593 4.224 0 40 JIAB COC(=O)[C@@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCCN(CCc3c1[nH]c1ccccc31)C2 5615917 PIFNLEHBGRNRKU-WHLCRQNOSA-N 461.606 4.360 0 40 JIAB CCCCn1c(CSc2nnc3ccccn23)nc2cc(S(=O)(=O)N(CC)CC)ccc21 6147985 SAODNBRXEAXUKS-UHFFFAOYSA-N 472.640 4.202 0 40 JIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1cc(OC)c(OC)c(OC)c1)C[C@@H]2C(F)(F)F 6821313 GINCKGZIJXUHEG-FABXCBLPSA-N 456.465 4.098 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N2CCCc3ccccc32)nnc1N1CCCCC1 8725806 DPRQHJMOSDMSDP-UHFFFAOYSA-N 463.607 4.338 0 40 JIAB Cc1ccc(NC(=O)CSc2nc(CC(=O)N3CCN(c4ccc(F)cc4)CC3)cs2)cc1 8852716 NBLDLXNISTZZLG-UHFFFAOYSA-N 484.622 4.213 0 40 JIAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OCC 8869522 MXHCQCKKMRWFBF-QHCPKHFHSA-N 451.519 4.481 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 8896694 HKRUENZFYNIWST-SECBINFHSA-N 496.452 4.178 0 40 JIAB C[C@@H](C(=O)NCCc1ccc(Cl)cc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918045 LZECHPMLZQBWAY-SXBQZSJRSA-N 499.398 4.258 0 40 JIAB biogenic Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c1 9108751 XDJRTRMOUBRWGF-KRWDZBQOSA-N 463.969 4.003 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9217662 ATJFBTHMBBIFFX-UHFFFAOYSA-N 486.594 4.179 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSC1=Nc2ccccc2[C@@H]2CC=NN12 9441874 ZPINGOSBNZYCHF-QFIPXVFZSA-N 497.646 4.275 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9510516 VVUVAUSZPYWAOH-KQWNVCNZSA-N 474.948 4.355 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1 9575948 WQCKTZMOSHDNTL-FQEVSTJZSA-N 497.599 4.096 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1C 9974227 QFECHXJIQNRKPV-CQSZACIVSA-N 457.379 4.350 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccccc2)c1 12630380 GZCMXRGWJDVMDE-UHFFFAOYSA-N 493.629 4.253 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2occc2C)cc1S(=O)(=O)Nc1ccccc1OC 12631190 SHWXVWBUPCNYLH-UHFFFAOYSA-N 457.552 4.496 0 40 JIAB C[C@H](Sc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12770378 MBOADNROKPPYGF-KRWDZBQOSA-N 462.637 4.124 0 40 JIAB O=c1c(Cl)c(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cnn1-c1ccccc1 12771651 QTDRVKLFGAQQKD-UHFFFAOYSA-N 452.345 4.414 0 40 JIAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)ccc12 12869394 QBXZJLPUQMOISO-NRFANRHFSA-N 483.586 4.326 0 40 JIAB biogenic Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1F 12929362 KVSYQSLZMDJWCG-UHFFFAOYSA-N 476.552 4.152 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 13031959 RIDJQHGXBCDOIC-QAPCUYQASA-N 469.994 4.299 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 13061987 QTNRFOMXPMTLSE-KDURUIRLSA-N 464.562 4.139 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(CC)cc1 13502492 IBRXSMPOQRWSIS-SANMLTNESA-N 473.577 4.273 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505767 AIEXNTRQYXWFMQ-AREMUKBSSA-N 498.624 4.385 0 40 JIAB CCCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)cc1 13579015 VHBFFXCPRIAOLD-DHIUTWEWSA-N 494.544 4.267 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccc(C)cc2)cc1 13632727 AFAGILASKJIZJQ-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 13680924 LJACBAKGVBKIEF-OAHLLOKOSA-N 487.405 4.191 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1c1ccc(OC)cc1 14201746 PKLSMFQOAQBJPW-OZXSUGGESA-N 490.604 4.212 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 18101051 QBDDFGGAIVCOHJ-ZRBLBEILSA-N 464.905 4.408 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 19867811 QLQPBPHCAOLEEF-UHFFFAOYSA-N 472.607 4.132 0 40 JIAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868156 CKNXJTTYPZKKQM-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1Cl 20006120 KJOLAOQXPTZMNQ-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3)C2)cc1Cl 20017516 HMVPNRISXVLRQS-CYBMUJFWSA-N 458.914 4.056 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(C)c1 20455204 GURXKIMXYRIBRJ-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1C1CCCCCC1 20517948 GUNBQMLEIIYJJG-GIRPNKPCSA-N 477.992 4.026 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 20981604 KAYCZLAEHQWURL-UHFFFAOYSA-N 467.982 4.354 0 40 JIAB CSc1ccc(-c2noc(Cn3cnc4c(cnn4-c4ccc(C)c(Cl)c4)c3=O)n2)cc1 21364024 WOPOTIDNUBMIPV-UHFFFAOYSA-N 464.938 4.364 0 40 JIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(S)nc2c1 23739072 RNGQCMJRHWYUHT-XMMPIXPASA-N 488.588 4.380 0 40 JIAB O=C(NCCCN1CCc2ccccc21)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30851920 SYTFEIJDNWISIQ-UHFFFAOYSA-N 469.994 4.323 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 32640899 ADFVWVYSTWWXJZ-RTBURBONSA-N 483.428 4.480 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 33937162 PWKVOKHXKAYGPD-IFMALSPDSA-N 478.622 4.217 0 40 JIAB CC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)nc1O 35377911 WYTKFRCWJWBTCB-LBPRGKRZSA-N 457.943 4.284 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]21 35833131 NAPWZHSPJUSRDX-OZQHCQBDSA-N 476.747 4.078 0 40 JIAB O=C1[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 35877174 BKHDLVDPPNPVOY-YFIQHYBRSA-N 466.609 4.176 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cccc(C)c5C)n4ccn3n2)cc1 38486991 OKQLUAGEXDFKJC-UHFFFAOYSA-N 458.547 4.400 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(C)ccc5C)n4ccn3n2)cc1 38486992 RXSALYYWVOBFSN-UHFFFAOYSA-N 458.547 4.400 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1csc(-c2ccc(C)cc2)n1 40009626 USEKJQJQVBZIJR-UHFFFAOYSA-N 464.547 4.035 0 40 JIAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 44845445 BWRBXSBLLUVXDB-MRXNPFEDSA-N 472.592 4.022 0 40 JIAB Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c(C(F)(F)F)c2)n1 48302440 QIYJICWGKQAXBQ-UHFFFAOYSA-N 470.451 4.091 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415482 NARYDIAMBTVUAV-AREMUKBSSA-N 477.605 4.211 0 40 JIAB CC[C@H](C)N(Cc1nc(N)nc(Nc2ccccc2C)n1)Cc1nc(N)nc(Nc2ccccc2C)n1 62669711 GHFHULOFJRESAL-SFHVURJKSA-N 499.627 4.126 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1cc(Cl)cc(Cl)c1 67217950 LZYLEJRGORTCPD-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1cccc(Br)c1)c1ccccc12 67261336 VRQUSVWEDXWYPC-UHFFFAOYSA-N 494.374 4.485 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21 67318335 KFUNWDBMHYGAQD-UHFFFAOYSA-N 451.486 4.315 0 40 JIAB O=C(O)c1cc2c(c(S(=O)(=O)Nc3ccc(OCc4ccccn4)c(Cl)c3)c1)CCC2 78714127 PMZNMNSBNIRUIU-UHFFFAOYSA-N 458.923 4.302 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1 83869609 PXDSMUADUOFDOG-UHFFFAOYSA-N 469.651 4.240 0 40 JIAB CN1CCN(C(=O)C[C@H](c2ccsc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96114100 FVADBUOEIFFEPE-LJQANCHMSA-N 490.581 4.229 0 40 JIAB biogenic O=C1CS[C@H](c2cccc(OCc3cccnc3)c2)c2c(O)nn(C3CCSCC3)c2N1 96118185 RNWIJJXSZCHWDJ-OAQYLSRUSA-N 468.604 4.406 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)NC1CCCCC1 100100665 POXXCFJJBRXOSG-FJAKRLOMSA-N 467.616 4.149 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccco2)c2sc(=O)[nH]c2S[C@@H]31 100843579 QBMOWYYXFKRTOK-RYCULTNHSA-N 484.986 4.361 0 40 JIAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n(C)c12 100846707 LYMLTGIJAHXNQZ-OCOZRVBESA-N 489.663 4.292 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1 138866744 YVZOUPJDRVUDQZ-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 216399160 FIKIWPWSVVJEQQ-JOCHJYFZSA-N 458.511 4.431 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1C 222681085 PKBJQFIRDUYUKI-SFHVURJKSA-N 466.559 4.366 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 223304212 PDGQZRJBHKAKLX-JOCHJYFZSA-N 486.634 4.221 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223504690 LFZATROLQPOHPV-AHKZPQOWSA-N 476.548 4.270 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223560378 FAJPUNZTTUIVRI-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223816393 HULKLYHCRGAXHP-QFIPXVFZSA-N 458.574 4.499 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 223907320 CFJWQNTUGKQRRG-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 223961456 OGJOYBJWJLXYGS-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)s1 224431661 VHQYFRQBKIMOCH-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 224503467 XDMUKIINZPBQET-JOCHJYFZSA-N 472.950 4.081 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224651236 AONWTRVNBYDDBM-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1Cl 224785888 VPKDXMASKSIDES-UHFFFAOYSA-N 490.984 4.426 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224876050 CRCURTNTXQVAIR-UHFFFAOYSA-N 470.513 4.198 0 40 JIAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1 224882735 YZSJOBFHXIIHLB-UHFFFAOYSA-N 467.031 4.424 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c2ccccc2O1 224945471 IODXVXMGLHUFLW-SFHVURJKSA-N 450.988 4.305 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1C 225317845 HWEUUXRGROXYRV-LOSJGSFVSA-N 493.633 4.290 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 225323660 MRODCKSLRJMMAT-HSZRJFAPSA-N 456.558 4.469 0 40 JIAB CC(C)Oc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225745899 ZTGACLAODMJKKW-UHFFFAOYSA-N 468.600 4.377 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)CC2)c1 225924277 UOXAHKHCZJBEQX-KRWDZBQOSA-N 491.451 4.444 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1-c1ccc(C(=O)O)o1 226353353 BXAWYAYGMXIZTO-UHFFFAOYSA-N 452.282 4.217 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)COc4c(OC)cccc4OC)C3)o2)c1 257200274 ACRSLWVHVCMQAL-IBGZPJMESA-N 466.534 4.076 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Br)C1 257216080 CSZXUGSHVNVHFU-NRFANRHFSA-N 465.775 4.279 0 40 JIAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 257263525 LQINNBDTERHRIT-UHFFFAOYSA-N 491.824 4.372 0 40 JIAB Cc1nc([C@H]2CCCN2C(=O)CCn2ccnc2C(C)C)ncc1C(=O)Nc1ccc(F)cc1 257265261 LXXFXEOGYNCICJ-OAQYLSRUSA-N 464.545 4.250 0 40 JIAB CC(C)CN1C(=O)C2(CCN(CC(=O)Nc3ccc(C(=O)O)cc3)CC2)C[C@H]1Cc1ccc(F)cc1 257308505 TWYALOCIKXDDLL-XMMPIXPASA-N 495.595 4.044 0 40 JIAB COc1ccc(CN2CCCn3c(C(=O)N(C)Cc4ccccn4)c4ccccc4c3C2=O)cc1 306123153 AFVFDBKJJWSNGY-UHFFFAOYSA-N 468.557 4.363 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 408560385 OVLRIAQAKREJJL-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CCN(CC)C(=O)C(=O)c1cn(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 408576526 XOWCEKLUVKUVCV-UHFFFAOYSA-N 456.340 4.094 0 40 JIAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 408582652 FCNQTRLJXKWBIF-UHFFFAOYSA-N 466.603 4.214 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1OC 408587555 DZPDOMPLTLIGJZ-UHFFFAOYSA-N 494.928 4.315 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 408629506 CKILULKJXUKSOP-UHFFFAOYSA-N 479.602 4.387 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408659492 SOZGCYAZIBIHQA-HNNXBMFYSA-N 493.343 4.093 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(I)cc3)C(=O)[C@@H]2C1 408676440 DBTUFKIPYRQOQY-SJLPKXTDSA-N 486.309 4.389 0 40 JIAB Cc1ccccc1CSCCNC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704184 KRYDLTZZSQZMQC-UHFFFAOYSA-N 454.617 4.487 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1O 408933244 ISQIQYWPRJHRRV-SXGWCWSVSA-N 450.875 4.258 0 40 JIAB O=C(Nc1cccc(N2CCCS2(=O)=O)c1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501816153 UXGYJQBPTDVOHF-HSZRJFAPSA-N 493.564 4.278 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2c[nH]nc2-c2ccncc2)CC1 515428416 SLMPNTOYKPNOJT-HNNXBMFYSA-N 497.481 4.060 0 40 JIAB C[C@@H]1CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)CSc4nnnn4-c4ccccc4)cc3cc21 584906187 HTUGQZSSDRRJIY-OAHLLOKOSA-N 475.574 4.466 0 40 JIAB Cn1cc(CC(=O)N2CCCCC3(CO)CCN(CC3)Cc3ccccc3OCC2)c2ccccc21 643575643 VXAVVQFYWGYAOQ-UHFFFAOYSA-N 489.660 4.387 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccc(Cl)cc1 666074 KSVYGRBKXWNUEL-UHFFFAOYSA-N 456.995 4.110 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 909146 OZJDBTSLXHTMKA-CRICUBBOSA-N 472.593 4.010 0 40 JIAB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccccc4N4CCOCC4)c23)C1 928930 AJUCALGJUNCLLB-OAHLLOKOSA-N 454.621 4.384 0 40 JIAB Cc1cc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl 937415 LTUZXVBKPTUGTE-UHFFFAOYSA-N 465.293 4.028 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 1335344 WIGMKFRXWMABGV-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 2083766 SRYQFRWLLITXMF-LJJBLSSYSA-N 464.562 4.061 0 40 JIAB CC(C)Oc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N 2170527 INDSZNOWWYTOBB-UHFFFAOYSA-N 452.367 4.484 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc1OC 2330656 HYJPLSHJQOLGPG-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)cc1C 2691057 GZGOVBSSGSGWKZ-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1OC 2965457 MFRCOSLDOZACKV-PMACEKPBSA-N 450.564 4.460 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)CS(=O)(=O)C3)cc1OCC 3008865 LSEUAYPLUDNOCA-UHFFFAOYSA-N 475.954 4.004 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3260266 HQPVFFRZZJIUCZ-MBSDFSHPSA-N 456.498 4.211 0 40 JIAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ncc(C(F)(F)F)cc1Cl 3286420 VXOZUKRKBLPFIN-UHFFFAOYSA-N 467.787 4.395 0 40 JIAB COc1cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)ccc1OC(F)F 3297546 XBTODAKQWQEATR-SNVBAGLBSA-N 450.463 4.076 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1 3362994 GJFWCQYEYIVNKM-UHFFFAOYSA-N 488.880 4.007 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1csc(-c2ccccc2)n1 3399685 CEEDNMSAAULEBA-OZSKJFCKSA-N 477.995 4.085 0 40 JIAB COC(=O)c1c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)sc2c1CCCCCC2 3626555 WCPUPKBTECJLHE-UHFFFAOYSA-N 455.005 4.016 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(OC)c1OC 6289002 YAQYTOHSKGMLHE-UHFFFAOYSA-N 479.558 4.020 0 40 JIAB CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 6600127 XJBZJHKZBZQRPH-IZZNHLLZSA-N 498.595 4.411 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(c4ccccc4)CC3)c2)cc1 8724191 VHNNTGBIOOTFFV-UHFFFAOYSA-N 450.560 4.348 0 40 JIAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CSc1ccc(S(=O)(=O)N(C)C)cn1 9154977 WMPGFOGCKUEVLT-UHFFFAOYSA-N 475.636 4.051 0 40 JIAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9185528 JAFDGZSPSJQGBP-LGTXBLIGSA-N 486.531 4.357 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccc2cccnc12 9203292 OYPGEQVEJGSBCB-UHFFFAOYSA-N 475.526 4.449 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 9390331 GQXHXALVLJHSMY-HSZRJFAPSA-N 478.570 4.260 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)CC1 9413627 NDEZYZRWNXWACO-UHFFFAOYSA-N 484.025 4.075 0 40 JIAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9427903 KAEHMBCDQFNJPJ-UHFFFAOYSA-N 466.563 4.042 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN12 9451637 KEVRPFKPSLACSC-HCXYKTFWSA-N 462.855 4.194 0 40 JIAB O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9477933 FGTWTZHSUXPCDK-UHFFFAOYSA-N 478.599 4.398 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccc(F)cc2)cc1 9507539 PXEHBBMCTPBVLS-GOSISDBHSA-N 468.550 4.097 0 40 JIAB CC(C)CN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9641829 ROGVCAGWTLVZAY-UHFFFAOYSA-N 484.556 4.262 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1 9712469 FWPNCDROMLSLLZ-UHFFFAOYSA-N 478.549 4.347 0 40 JIAB CCOC(=O)c1sc2nc([C@H](C)Sc3ncnc4c3cnn4-c3ccccc3)[nH]c(=O)c2c1C 9713916 MOPDIKFFYDJBJS-ZDUSSCGKSA-N 492.586 4.452 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3cc(C)ccc32)cc1 9752784 KTUOWFGEWVWCJC-SANMLTNESA-N 475.545 4.361 0 40 JIAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9788854 SUUIRNHJMUHUQM-MRXNPFEDSA-N 461.591 4.448 0 40 JIAB CCCOC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 9907842 VXUSAAQKDKRFHE-UHFFFAOYSA-N 467.349 4.414 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CC(C)C)c1 9934223 ANFJCPYXOJBHHT-HXUWFJFHSA-N 471.941 4.339 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9949840 OBBNIYMQZFZUJV-REWPJTCUSA-N 453.951 4.074 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 10547887 ZSAFGXWJAGIVSH-UHFFFAOYSA-N 475.530 4.249 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(F)ccc21 11726394 KREKZNZLFRKDJZ-PMHRRUBPSA-N 475.611 4.270 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1 12490191 BSAWZFFNZGVTKC-QFIPXVFZSA-N 467.566 4.306 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)CC2)c1C 12563178 QWYCGIZTFPQXBY-UHFFFAOYSA-N 482.433 4.013 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1 12738005 PNVPTTDPSJDICK-INIZCTEOSA-N 487.423 4.289 0 40 JIAB O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 12786104 OEEGPZXUPZKLFL-UHFFFAOYSA-N 491.432 4.324 0 40 JIAB CS(=O)(=O)N1CCc2cc(C3=NN=C(Nc4ccc(Cl)cc4Cl)SC3)ccc21 12800930 UMWMOTVGGVCLBC-UHFFFAOYSA-N 455.392 4.235 0 40 JIAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12821005 HTBSKCKABHFTTB-CQSZACIVSA-N 456.942 4.239 0 40 JIAB COc1ccc([C@@H](CC(=O)O)NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1OC 12892275 SBLGISJXKAVCMO-HXUWFJFHSA-N 493.512 4.438 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 12907172 QMWXSZPQZYEFNK-UHFFFAOYSA-N 494.415 4.058 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1 13063583 HBWMZMRXLKKJJK-UHFFFAOYSA-N 460.555 4.472 0 40 JIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 13068773 DYVQLUSZHYXEQL-QGZVFWFLSA-N 452.532 4.140 0 40 JIAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 13141662 VEFYNVWKPGJVPM-UHFFFAOYSA-N 459.527 4.408 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1C 13141919 GPJXOKVEPLPPCX-UHFFFAOYSA-N 482.920 4.488 0 40 JIAB COc1cccc(COC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 13148708 GCRAQWFUUUTJSZ-MHZLTWQESA-N 461.602 4.221 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506169 YNYVQNOXFJJSBY-XMMPIXPASA-N 479.577 4.450 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Sc1nnc(O)nc1O)c1ccccc1 13638195 JVNSIHPIKIEJFI-CYBMUJFWSA-N 456.833 4.427 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13677751 GNQXKBONPIEZLA-OAHLLOKOSA-N 471.406 4.491 0 40 JIAB CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@H](OC(=O)CC)c1ccccc1 15229167 HEFPRWFPCKTTSR-IZZNHLLZSA-N 493.581 4.162 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(OC)c3)co2)s1 16047870 XMTYKEWPEFDUIX-UHFFFAOYSA-N 489.575 4.386 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1Br 16226603 BLTMJJIBLCFPNO-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1OC 16846638 NTMZEULXOWALFC-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc2c(c1)OCO2 17191660 MKYMETGUPNNLAM-UHFFFAOYSA-N 460.515 4.186 0 40 JIAB O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19366183 NJOSICCSVABOEX-NSOVKSMOSA-N 472.585 4.436 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCN(C)CC2)cc1 19796753 WVXLKVIRPFOWSU-JOCHJYFZSA-N 483.410 4.131 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)c(C)c1 19931322 KOCXCMZXWXVNFP-HSZRJFAPSA-N 471.022 4.471 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 19938002 CMGCCCURVLCXKY-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(Cl)c2)cc1C 20008963 FIJOLFNVRSTAMJ-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccc(F)c2)cc1 20249210 LUPYHCZQJSCMNH-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231199 NXPJGDKSUWJGQO-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)c1 22705264 KDHABNSDHRZMQX-UHFFFAOYSA-N 469.348 4.300 0 40 JIAB COc1ccccc1[C@H](NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1nccn1C 22750160 RBLPNBKWYAMHFE-VWLOTQADSA-N 460.534 4.061 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1)Nc1ccccc1C(F)(F)F 23261966 RMAKMTRNAZRZEQ-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2c(C)noc2C)c2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 23656432 ZUQMLMDDLXMBSD-UHFFFAOYSA-N 494.617 4.410 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2ccccc2C)n1 27793147 HMESZRVPEPABTI-UHFFFAOYSA-N 480.546 4.224 0 40 JIAB O=C([C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 30620083 YQSGVYYBZDDRED-DHIUTWEWSA-N 451.998 4.384 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1 32640925 VQFWSVRBOQXBJR-ZWKOTPCHSA-N 469.401 4.172 0 40 JIAB CCCn1c(CCC(=O)N2CCC[C@H]2c2ccc[nH]2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 32912090 QHXDZELYJDWUPD-QFIPXVFZSA-N 485.654 4.101 0 40 JIAB CC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(-c3ccccc3)cn(C)c2c1=O 33273910 OOJPUYUCXILADO-UHFFFAOYSA-N 476.558 4.442 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)c1ccccc1 35044859 ZTENAZGKHLEEEX-RWFYYTQISA-N 469.324 4.041 0 40 JIAB CCN(CC)C(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 35361079 WEZGTTICSWUZNC-OOFJXECYSA-N 493.735 4.149 0 40 JIAB biogenic CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1Cl 38771312 QVHJZQWLGCBFLO-UHFFFAOYSA-N 462.930 4.360 0 40 JIAB C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 40012065 LFHZOBRKLHUTQV-WZONZLPQSA-N 452.986 4.122 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)cc1 49421148 UZFLVCUWWXXNEY-LJQANCHMSA-N 474.586 4.193 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2c(C)cccc2Cl)c1=O 57493614 WORBIXKMRHFFIV-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 67205247 OFQHEVSFEGJCLX-VWLOTQADSA-N 497.039 4.204 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)c(OC)c1 67689802 CGXLHCKWLCLLMA-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c2cc1C 89608941 FOGLDUPPTPPBJQ-UHFFFAOYSA-N 481.401 4.223 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)OCCO3)cc1 96116193 KWUAEWMSWUGNSM-RDGATRHJSA-N 471.465 4.104 0 40 JIAB biogenic COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@@H]1c1cccc(OC)c1OCc1ccccc1Cl 96335780 MBSCEYMPZIIPRO-UGKGYDQZSA-N 456.878 4.255 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102529811 KQPVFFFDRSQHTA-KCAOPCNBSA-N 484.552 4.453 0 40 JIAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102588999 HOZPQLVIYHNBAZ-SNRMKQJTSA-N 498.988 4.313 0 40 JIAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@H]1c1cc(Br)ccc1OC 105093756 OEAIARAXBIUMKW-KRWDZBQOSA-N 467.772 4.214 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1 222521689 YRISOKFICKWSPD-OAHLLOKOSA-N 467.791 4.261 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223068733 VBVBECXXZOFVSS-ZWKOTPCHSA-N 483.996 4.048 0 40 JIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCCCOC(C)C 223269714 RYRJTPDXBDZVMA-VWLOTQADSA-N 454.611 4.367 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 224930990 ZEIHCPOTYJNDRX-VWLOTQADSA-N 470.610 4.442 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 224963404 WQBCZTATTGCYTB-QFIPXVFZSA-N 475.427 4.450 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(C)cc1)S(C)(=O)=O 225158545 QBZOUXGLENAMFO-SFHVURJKSA-N 461.609 4.136 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 225328899 QQNDRBRSDFCPHX-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)cc1 225477286 NSUFJNZPXNWDRH-UHFFFAOYSA-N 483.634 4.097 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccc(C)c3)CC2)cc1 225500465 VNXQCZUDNFNKIA-SANMLTNESA-N 478.614 4.310 0 40 JIAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc3ccccc3Cl)[C@@H]2O)cc1 257248900 JFSWKRQDUFBEBG-LGKPFJOYSA-N 477.001 4.255 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)c1 260828079 KOASGTZKPGSXMC-INIZCTEOSA-N 451.386 4.105 0 40 JIAB CCOc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1NC(=O)c1ccccc1F 408560883 QNUPFTSUGSNEGS-UHFFFAOYSA-N 472.538 4.006 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408585238 XYZKGJRAZSNEPO-SFHVURJKSA-N 456.539 4.143 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 408594019 DCOMSXXWLYTGOT-AWEZNQCLSA-N 496.618 4.138 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408600400 ASFCAXAJJXSREQ-NSHDSACASA-N 450.866 4.063 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCC(C)CC1 408702048 AHLNBNSRBVEBKA-UHFFFAOYSA-N 485.375 4.270 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)S2)cc1 408778252 CKQUEUDGHUCXFI-ZZODWALSSA-N 496.370 4.470 0 40 JIAB COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409074289 PREBPMAUAOJPTL-OVCLIPMQSA-N 484.119 4.452 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(Br)c1OC(C)C 409108717 XIXDKWFAQLVKRZ-BTAWCLGRSA-N 472.357 4.233 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 409152756 BRMKMQPQGDEHSW-AWEZNQCLSA-N 465.333 4.317 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409160143 PRQBLBPLTNEMTA-UHFFFAOYSA-N 451.596 4.011 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)c1 409162442 DZTCLWBVUOHUDQ-UHFFFAOYSA-N 495.649 4.290 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(OC)c(OCC)cc2Br)C1=O 409209680 HDBWBCQXLQSGMS-SXGWCWSVSA-N 472.357 4.236 0 40 JIAB O=C(NCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409392918 TXGSAXNWZWQAGL-CQSZACIVSA-N 461.798 4.364 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3ccccc3n(C)c1=O)c1cn(CC(C)C)c3cccc(c13)N2 524730149 XFNZRBJEPMNTAJ-VWLOTQADSA-N 480.568 4.349 0 40 JIAB biogenic COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCCn1ccnc1C 585272416 SWKVHDXEQHJVTD-MHZLTWQESA-N 465.594 4.075 0 40 JIAB CCOc1ccc(NC(=O)CN2CCC3(CCCCc4ccccc4OCCNC3=O)CC2)cc1 643552987 HCZPNSISGPDOAX-UHFFFAOYSA-N 479.621 4.028 0 40 JIAB CC(C)N1CCC(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)CC1 643559517 NRKACVBGMMNZTQ-HHHXNRCGSA-N 455.643 4.098 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)n(C)n1 643562629 XSPLJBYTTFVKGV-UHFFFAOYSA-N 494.680 4.495 0 40 JIAB O=C(NCc1ccncc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583918 PBKPYTCCPOVPPZ-UHFFFAOYSA-N 457.578 4.107 0 40 JIAB O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccc(Br)cc1 666769 OBYWPQXOKMOKFX-UHFFFAOYSA-N 457.305 4.229 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)CN1C(=O)c2ccccc2C1=O 710252 KVTWWMRWHYJPPH-UHFFFAOYSA-N 462.527 4.443 0 40 JIAB COc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 1376289 UACBTUTYICTBNJ-MHZLTWQESA-N 495.539 4.124 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2151864 GQADJEOUCQOSLA-QRQCRPRQSA-N 457.548 4.017 0 40 JIAB biogenic Cc1cccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)c1 2290431 WKQFKZRIWNAYMZ-UHFFFAOYSA-N 451.486 4.123 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2398851 WFALGJSNNQEEKQ-BJKOFHAPSA-N 454.461 4.417 0 40 JIAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)c1 2691031 FWNITYYVPCDVHX-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)ccc1Cl 2707006 JZHQQVQWYHFVIZ-UHFFFAOYSA-N 457.777 4.422 0 40 JIAB Cc1ccc(-n2ncc3c(O)nc(SCC(=O)Nc4nc5ccccc5s4)nc32)cc1C 2718077 URDUIVYKLLCNJB-UHFFFAOYSA-N 462.560 4.478 0 40 JIAB O=C(COC(=O)c1cnc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3275810 QSKGBDIXASFNFU-UHFFFAOYSA-N 478.254 4.039 0 40 JIAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3353840 RUQWHSQPUGOQGX-UHFFFAOYSA-N 488.462 4.155 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)s1 3376784 WQSHYDPASUYAIZ-UHFFFAOYSA-N 475.621 4.060 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cc(C(C)=O)ccc2OC)cc1 3468014 CYANNTZKZIWRNZ-UHFFFAOYSA-N 467.543 4.470 0 40 JIAB O=C(CN(C(=O)CSc1nnc(COc2ccccc2)o1)c1ccc(F)cc1)NC1CCCCC1 6550542 XCWQKRZXMUBMQG-UHFFFAOYSA-N 498.580 4.362 0 40 JIAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)NCc3ccc(F)cc3)nn2)cc1 8299341 VPBUMMWICDOXQZ-SDUSCBPUSA-N 475.612 4.409 0 40 JIAB biogenic,in-vitro O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C(=S)N1C[C@@H]1CCCO1 8438460 TYFOBHHIWPLBDE-SAWYMBPVSA-N 451.979 4.444 0 40 JIAB C[C@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 8727128 VHMJCSREMMVCBA-AREMUKBSSA-N 489.553 4.015 0 40 JIAB CCOC(=O)N[C@@H]1Cc2ccccc2[C@@H]1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 8762176 RVIREDORLMXCKF-MOPGFXCFSA-N 468.907 4.288 0 40 JIAB COc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)cc1OC 8790836 IVTJVYKVZBURTB-HOFKKMOUSA-N 481.552 4.014 0 40 JIAB biogenic COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N(Cc4ccccc4)C(C)(C)C)C3=O)ccc2c1 8890802 NTYFURBGWSSJMP-NDEPHWFRSA-N 473.573 4.443 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 9128793 UEIMIEOTBYDJOJ-UHFFFAOYSA-N 452.551 4.360 0 40 JIAB CCOc1ccc(-c2nc(CSc3n[nH]c(=O)n3Cc3ccccc3)cs2)cc1OC 9166465 ADHXKTFVUPTSLJ-UHFFFAOYSA-N 454.577 4.443 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2N2CCCC2)cc1 9217059 JRSIUWGLEGYQBV-UHFFFAOYSA-N 469.538 4.488 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@H](c1ccccc1)c1nccn1C 9219776 WHACUHQPUBGWJY-OAQYLSRUSA-N 482.899 4.239 0 40 JIAB NC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 9224063 FGQFCABUUFGWKD-HSZRJFAPSA-N 491.016 4.269 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295192 XZQHEFPZBIWVBC-FGZHOGPDSA-N 461.522 4.394 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)c1ccc(C)c(C)c1 9320755 REFZDSHCHPKKRC-UHFFFAOYSA-N 494.541 4.264 0 40 JIAB C[C@@H](NC(=O)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O)c1ccccc1 9358550 LNUJORYEJPOFDS-SECBINFHSA-N 466.129 4.250 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)Cc1csc(-c2cccc(OC)c2)n1 9390437 IMADFLBVYUWOKM-UHFFFAOYSA-N 488.587 4.344 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 9421780 UPGYNERTGNEIGX-UHFFFAOYSA-N 467.528 4.121 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N[C@@H]2CCCc3ccccc32)c1OC 9463845 KRZRAPFZLYJPJD-OAQYLSRUSA-N 484.549 4.451 0 40 JIAB Cc1c(-c2ccccc2)sc2ncnc(NCc3ccc(S(=O)(=O)N4CCOCC4)s3)c12 9514971 XZYGERNORWRXGF-UHFFFAOYSA-N 486.644 4.361 0 40 JIAB CC(C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1 9540370 ZWHJAOQXQWFJBE-UHFFFAOYSA-N 464.657 4.362 0 40 JIAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1 9545818 IDBUFLUUFJEUID-DEOSSOPVSA-N 451.885 4.108 0 40 JIAB Cc1sc2ncnc(SCC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1C 9865300 VAHRORVDYYDMIX-UHFFFAOYSA-N 484.603 4.006 0 40 JIAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1 9969284 VSVTWBQOYYDDQT-HSZRJFAPSA-N 470.591 4.072 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1 10027804 DGHNXTNDALCTSA-JOCHJYFZSA-N 469.545 4.244 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccc(C)cc1 10195144 XNWBOICKAWPYIH-UHFFFAOYSA-N 493.633 4.436 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)cc1C 10365732 HWULUHLZQGGSKF-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1 10445354 MPDZYVJNGGFXFZ-UHFFFAOYSA-N 479.510 4.071 0 40 JIAB Nc1nc(SCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cs2)n[nH]1 10715842 LWPPPWYVUNPYFP-UHFFFAOYSA-N 456.984 4.489 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 10977632 MDWXABKBYBYYQX-INIZCTEOSA-N 450.988 4.017 0 40 JIAB COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 11696166 PTQUMCFRQAOOAU-FQEVSTJZSA-N 496.633 4.228 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@H]2CCCC[C@H]21 12548695 JXNBLGXOQADTFI-XMSQKQJNSA-N 470.591 4.444 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1C 12553508 LLFUIJAIDHMQKM-UHFFFAOYSA-N 471.564 4.110 0 40 JIAB C[C@H](NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2 12566505 FZZCDZODWLJGCB-HFESIUDZSA-N 474.601 4.348 0 40 JIAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 12585690 WIDJWZOVYNPQEO-RUZDIDTESA-N 456.546 4.355 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C)ccc2C)c1 12605453 UWLWWSUEXIVTTL-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB C[C@H](C(=O)N1CCc2ccccc2C1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12856493 FOUWIYBVCHRONU-CQSZACIVSA-N 453.892 4.203 0 40 JIAB CCN(CC)Cc1ccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1 12987359 YNHAPYOTDWYZSL-UHFFFAOYSA-N 452.624 4.265 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13031097 QORDGSYMLUKGLD-NDEPHWFRSA-N 496.615 4.252 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(C(=O)CN3CCOCC3)[C@@H](c3ccco3)C2)cc1 13128647 TWSWNPXCGMQXBQ-AREMUKBSSA-N 495.583 4.451 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](C)C3)c1C 13141655 ALLVDCPUQVFXLR-GFCCVEGCSA-N 474.579 4.381 0 40 JIAB CCc1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2c3c(sc2n1)C[C@H](C)CC3 13510215 HATPXMBTEFXGBR-CQSZACIVSA-N 484.622 4.246 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13672845 SBJJKVXTMIDHIY-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CSc1nnc(CCCNC(=O)c2c(C)nn(Cc3ccccc3)c2C)n1C1CCCC1 14092884 UZYNYOUXKBXGAC-UHFFFAOYSA-N 452.628 4.339 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 14399277 XMQPIAVJIHOMSD-UHFFFAOYSA-N 488.606 4.325 0 40 JIAB COc1ccc([C@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(C)c(C)c2)cc1 15412632 LVOOKEVLZWSQMP-SANMLTNESA-N 460.530 4.450 0 40 JIAB COc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OCc1c(C)noc1C 15544284 BMWCLYVSYGCZBN-UHFFFAOYSA-N 463.534 4.044 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(Cl)c(Cl)cc1Cl 16428941 KEPLQPGRGLFMCA-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccc(CN(Cc2cc(=O)oc3ccc(C(C)C)cc23)[C@@H]2CCS(=O)(=O)C2)cc1OC 16742548 NNKQWKGYUJXYEF-OAQYLSRUSA-N 485.602 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2O)c(C)c1 16840132 NMSJBXNIPLDHMM-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 19818495 MJYSHQXMNVZMAA-UXHICEINSA-N 476.360 4.495 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1 20011144 DKMMAMJPSLPGPF-LJQANCHMSA-N 487.021 4.459 0 40 JIAB COCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(Cl)c3)ccc2s1 20448122 MBJBUSYACQNIBU-UHFFFAOYSA-N 483.011 4.155 0 40 JIAB O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(CO)o2)C1 20503236 URSZQLPSEAJPAY-DOTOQJQBSA-N 460.452 4.119 0 40 JIAB biogenic,in-vitro CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2s1 20859349 RUKSWEPUCSJAMC-UHFFFAOYSA-N 478.530 4.054 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)nc1O 21882657 BUCHLQJANSHMKS-LBPRGKRZSA-N 457.943 4.284 0 40 JIAB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)N[C@@H](c2ccccc2)c2nccn2C)c1C 22202400 FXJFCTSIPAHCMP-FQEVSTJZSA-N 482.606 4.146 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1C 22268687 OBYHBMRHFYUIHS-JOCHJYFZSA-N 474.529 4.200 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 22708487 XITIVMYKLBBUPM-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB Cc1nc2sc([C@H](c3ccc(Br)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22784252 YHMHCJQIHNRLFO-FQEVSTJZSA-N 498.450 4.475 0 40 JIAB COC(=O)c1ccccc1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O 23126797 XEFSNJZIKBMLGR-UHFFFAOYSA-N 453.907 4.204 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@@H](CN1CCOCC1)c1ccccc1 23989379 ALKVHZGTKHBQGS-MHZLTWQESA-N 496.611 4.410 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)COc3cccc(Oc4ccccn4)c3)nc(N)c2c1C 25051932 SGGLORNFPSNCSI-UHFFFAOYSA-N 494.529 4.068 0 40 JIAB Cc1cccc(CNC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 27100741 LUATZURQQKURJW-HSZRJFAPSA-N 488.531 4.446 0 40 JIAB O=C(CSc1nc(-c2ccco2)nc2ccccc12)N1CCN(Cc2cccs2)CC1 31175245 IDLSXVOUZPRDKP-UHFFFAOYSA-N 450.589 4.388 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)C[C@@H](c3cccc(Oc4ccccc4)c3)NC2=O)c1 32721833 ILJUDYBBOTXOAM-QHCPKHFHSA-N 487.512 4.196 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCC[C@H]1c1nnc2ccccn12 32809055 GRGCFKGPFGSTEW-FQEVSTJZSA-N 481.965 4.161 0 40 JIAB COc1ccc(Oc2ncccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 32915371 XAQUKNKXJDHUOB-UHFFFAOYSA-N 485.537 4.061 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)ncn2)cc1 33311988 XMLKLDWOLWMUEO-UHFFFAOYSA-N 460.534 4.093 0 40 JIAB COc1ccc(N2CN(Cc3ccccn3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 38829975 XUMGKQSSNAAYNY-UHFFFAOYSA-N 453.546 4.115 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1Br 40717522 LSJCNUMTISZTEG-UHFFFAOYSA-N 474.399 4.405 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971293 OVEKDIDDILLQIC-UHFFFAOYSA-N 456.531 4.286 0 40 JIAB O=C(NC(=S)NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc2c(c1)OCCO2 57316549 AQGVNLIFDJIXDE-UHFFFAOYSA-N 473.348 4.285 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c(C)c1 67301261 UHGACNCIFFTEMX-UHFFFAOYSA-N 473.495 4.336 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCCC1=CCCCC1 67318610 SHJJNNUVFZOFNT-UHFFFAOYSA-N 455.518 4.120 0 40 JIAB CC(C)COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 102691901 ICIVDNVOXDDQQT-IQXSCUCBSA-N 460.611 4.422 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c(C)c1 138626742 ZSQHSJHLSFDVSO-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 223750018 IIWFJLNHQHGCRM-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223870127 MPDYPAHVFBEYAS-XZOQPEGZSA-N 456.527 4.453 0 40 JIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224625070 KPESRPKFWKLJGY-QHCPKHFHSA-N 454.611 4.403 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c2ccccc2O1 224731803 JXQKMTAPKRQFBB-JOCHJYFZSA-N 474.623 4.439 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)c(C)c1 225251729 FJXYUKCWMALPAF-SFHVURJKSA-N 486.977 4.327 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C 225610510 MOQKXBMNHOPWHQ-LOSJGSFVSA-N 495.624 4.287 0 40 JIAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCCC2)n1 226009367 YHZUHNUFBYTPPR-UHFFFAOYSA-N 464.561 4.441 0 40 JIAB Cc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)CC[C@@H](Oc2ccc(F)cc2)[C@@H]1O 257210590 BVHGVGWIPGJBNN-LWSSLDFYSA-N 458.574 4.430 0 40 JIAB COc1cccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)O)c1OC 257283290 OXRAVBAANHSWPM-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3C)C2)cc1C 408559467 XFTIUXVJJAMTOU-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c2)CC1=O 408641468 LSUIZVOYLPMVGH-OIBXWCBGSA-N 472.541 4.053 0 40 JIAB Cc1c(NC(=O)COC(=O)CCC(=O)NC2CCCCC2)ccc(Br)c1Cl 408643598 BZPNSXSHLQWKIS-UHFFFAOYSA-N 459.768 4.122 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 408925911 RUNXSOUJZNGMBU-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2)S(C)(=O)=O)cc1 409028397 NEDKKTHCDXJZJH-UHFFFAOYSA-N 491.613 4.450 0 40 JIAB CCn1c(SCC(=O)Nc2ncc(C)s2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409066073 GXPDZLZYCOZROU-GOSISDBHSA-N 472.640 4.229 0 40 JIAB CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(I)c1OC 409076771 BUBXTKVEBZDBIZ-GDNBJRDFSA-N 486.375 4.089 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409088566 GGPJSNWEDUDGFO-UHFFFAOYSA-N 496.629 4.447 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C1=O)N1CCOCC1 409124730 CHGQMPFCDXYKHM-LFIBNONCSA-N 481.020 4.448 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409152492 FIDHZIMJQZITJS-OAQYLSRUSA-N 451.596 4.464 0 40 JIAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409230596 ZVXZDJHJOAXBQQ-VXLYETTFSA-N 476.938 4.431 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409357705 JMUHVVYWLNQYFH-UHFFFAOYSA-N 475.574 4.121 0 40 JIAB O=C(Nc1ccccc1CN1CCc2ccccc21)C(=O)N1CC=C(c2ccc(O)cc2)CC1 518149820 XXEFSSLAZZNEBB-UHFFFAOYSA-N 453.542 4.209 0 40 JIAB COC(=O)COc1cccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)c1 524731896 OHEGYIZDATULPJ-RUZDIDTESA-N 487.556 4.049 0 40 JIAB biogenic C[C@H](N1C[C@@H](C(=O)NCc2cc(Cl)cc3c2OCOC3)CC1=O)C12CC3CC(CC(C3)C1)C2 1565524812 OQTQUSWHINFYRU-BHFBLSNBSA-N 473.013 4.276 0 40 JIAB O=C(O)CN1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(Cl)cc4)s3)c2)C1 2037853952 MHVDZOIATGELHL-INIZCTEOSA-N 458.971 4.178 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCC2)no1 800235 NBIPSFKMORBMIN-UHFFFAOYSA-N 470.570 4.085 0 40 JIAB CCNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 1302626 KCDCIIYAXZUDMX-UHFFFAOYSA-N 489.645 4.477 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccccc3)CC(=O)N21 2111434 DNCAGAMIBRLDMV-CUBQBAPOSA-N 465.553 4.104 0 40 JIAB biogenic COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3C)C2=O)cc1 2118598 YIHWSCHIYXFRMW-LSYYVWMOSA-N 465.553 4.370 0 40 JIAB biogenic CCc1c(C)c2ccc(OCC(=O)Nc3ccc(I)cc3)cc2oc1=O 2320630 PTEDOXBBBJOZBL-UHFFFAOYSA-N 463.271 4.286 0 40 JIAB O=C(NC(=S)c1sc(N2CCOCC2)nc1-c1cccs1)c1ccc(Cl)cc1 2624822 XULJNXMAZNTNFC-UHFFFAOYSA-N 450.010 4.467 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(F)ccc32)cc1 2693230 PSTSAUGZXQKMKL-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(Cl)cc1 3235010 MLLUYZUOHNKKIR-UHFFFAOYSA-N 455.919 4.131 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(F)cc2)c1 3248185 MNQXPIWLXYZPAD-UHFFFAOYSA-N 475.925 4.340 0 40 JIAB Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 3355312 SDPYBMCJFMPELS-UHFFFAOYSA-N 450.543 4.398 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1OC 3362278 YZACJORNBVEYPG-UHFFFAOYSA-N 497.548 4.067 0 40 JIAB COc1ccc(N2C(=O)C(Sc3ccccc3)=C(N3CCN(c4ccccc4)CC3)C2=O)cc1 6161276 JRFICKKQRLWVIG-UHFFFAOYSA-N 471.582 4.395 0 40 JIAB CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@H](C(=O)NC1CCCCC1)c1cccs1 6600095 NOUNBXFOKFZGNS-VWNXMTODSA-N 486.634 4.333 0 40 JIAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)N1CCCC1 6600265 JBMQNFMAXIVSKD-UHFFFAOYSA-N 459.568 4.139 0 40 JIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(Cc2nc3ccccc3c(=O)n2-c2cccc(C)c2)C1=O 8727543 OKXDNAQKIZIMBT-MUUNZHRXSA-N 466.541 4.360 0 40 JIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)OCCO3 8762904 DLBBYECGUCSMOQ-HNNXBMFYSA-N 477.529 4.483 0 40 JIAB COc1ccc(CCNC(=O)c2sc(NC(=O)Nc3ccc(C)cc3)nc2C)cc1OC 8771437 KHOKWKRNSLUAKL-UHFFFAOYSA-N 454.552 4.394 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 8849295 VLGBFRSJAWEMEQ-NRFANRHFSA-N 499.036 4.425 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)CCCN1C(=O)c3ccccc3C1=O)oc1ccccc12 9128290 QIFZDBZOYLLMOH-UHFFFAOYSA-N 486.480 4.153 0 40 JIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 9128758 HKWFLXXPKOGLOP-UHFFFAOYSA-N 480.619 4.427 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)c(OC)c1 9169457 SIPTYKOTOSTKCD-UHFFFAOYSA-N 476.595 4.302 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cccs4)cs3)CC2)cc1 9171639 MAZOFKMVKNJUEY-UHFFFAOYSA-N 475.617 4.114 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 9236266 ONRZGQOLIGLRAF-YADHBBJMSA-N 485.569 4.438 0 40 JIAB CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)ccc1OCC(C)C 9252596 UORGJRQVNRXHRX-RPBOFIJWSA-N 490.604 4.353 0 40 JIAB Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2c1nc1n2CCCN1c1ccc(Oc2ccccc2)cc1 9308619 JAXRSNYKCBKVFU-UHFFFAOYSA-N 497.530 4.418 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@H](c2ccccc2)C(C)C)c1 9314824 QIVLVJYORKERAN-QFIPXVFZSA-N 452.020 4.296 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)n2c1 9378177 YMIRJRWODVETAU-OAQYLSRUSA-N 478.549 4.241 0 40 JIAB CC1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)CC1 9382805 VELCPZAVULJECR-UHFFFAOYSA-N 479.631 4.043 0 40 JIAB O=C(CCc1ccccc1)Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)s1 9391088 HSJFXWVEZZIODX-UHFFFAOYSA-N 455.590 4.450 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9427933 RNNSLOUMUUGLOE-KRWDZBQOSA-N 480.590 4.431 0 40 JIAB CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC(C)C 9431944 WIXIHGGPEYGJAT-NDEPHWFRSA-N 474.557 4.291 0 40 JIAB CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 9459106 STFFTHBUFONXFP-UHFFFAOYSA-N 497.067 4.439 0 40 JIAB COc1ccccc1-n1cnnc1S[C@@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 9468090 VFQHSTZFJXUBDK-LJQANCHMSA-N 456.955 4.243 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 9468633 WQLHSALOLICOSR-INIZCTEOSA-N 497.024 4.377 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc(N5CCCCC5)cc4)C3=O)ccc2c1 9469193 NOCFWGAGDDUAAO-MUUNZHRXSA-N 486.572 4.244 0 40 JIAB C[C@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9478285 BYZDPBFNFIXYBV-KRWDZBQOSA-N 497.646 4.049 0 40 JIAB O=c1cc(CSc2nnc(-c3c[nH]c4ccccc34)n2Cc2ccco2)nc2sccn12 9487220 NSQZUNOUSIOPAR-UHFFFAOYSA-N 460.544 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1cccc2cccc(Cl)c12 9583905 HRMDAZMZELOWSY-UHFFFAOYSA-N 464.996 4.483 0 40 JIAB O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)Nc1ccc2c(c1)OCO2 9599877 IBEWMVDFTRBCJK-UHFFFAOYSA-N 478.555 4.332 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@@H](C)c4cc5ccccc5o4)C3=O)ccc2c1 9728968 TWEVRWUUDPSBOE-OQRWROFFSA-N 471.513 4.239 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1 9822617 ZYURLPYGUOVYEV-RUZDIDTESA-N 488.525 4.385 0 40 JIAB O=C(C1CCN(Cc2ccc(Br)cc2)CC1)N1CCN(c2ccccc2F)CC1 9849456 SILSDRRAYNQEKY-UHFFFAOYSA-N 460.391 4.149 0 40 JIAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2)c1ccco1 9972094 VQAMZMYOWAHBCR-UHFFFAOYSA-N 475.238 4.139 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 10110918 VQEQHNYMLIHKQL-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB COC(=O)c1ccccc1[C@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1 10355113 KVZHOZQCXCRVPG-JOCHJYFZSA-N 492.557 4.127 0 40 JIAB COCCn1c(SCC(=O)N(CC(F)(F)F)c2ccc(OC)cc2)nc2ccccc21 11490420 QOUFYPBFQFYXRX-UHFFFAOYSA-N 453.486 4.379 0 40 JIAB CCCC[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1cc(C)on1 11809186 AXZIKGZMFWIRTC-LPHOPBHVSA-N 456.568 4.162 0 40 JIAB CC[C@@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Br)cc1 12746855 GNBKTLFSJOZJBU-GOSISDBHSA-N 451.386 4.042 0 40 JIAB COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)Nc2ccccc2OC)C(=O)C(C)(C)O3)c1 12875448 IPVLIBURGNNTOF-UHFFFAOYSA-N 489.528 4.099 0 40 JIAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)C1 12971953 YGBHROHQCDBMGR-CQSZACIVSA-N 469.426 4.210 0 40 JIAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12984539 DYPILDUVUUAMQZ-UHFFFAOYSA-N 459.420 4.080 0 40 JIAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13027514 MQDWXMHFXMYNTC-UHFFFAOYSA-N 471.406 4.319 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 13564573 QPXYASPKOYSENP-OAQYLSRUSA-N 481.350 4.493 0 40 JIAB COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NC[C@@H]3CCCO3)o2)cc1OC 13607586 LOZYUPXQEODEKD-YLZCUGDYSA-N 470.547 4.286 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 13677183 SSXOOFQQESYZMD-OAHLLOKOSA-N 484.405 4.132 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl 13679509 LAQFXGFLANVRDZ-QFIPXVFZSA-N 472.950 4.085 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N(C)CCOc2ccc(F)cc2)cc1 15101512 FWUDEMHULCODNC-GOSISDBHSA-N 465.525 4.424 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O 16362279 COEXWVQAFOXYRW-MOSHPQCFSA-N 475.526 4.467 0 40 JIAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 16741683 HKCMKBOVVBUWGO-QPLCGJKRSA-N 493.610 4.476 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@@H](c1ccc(F)cc1)C(C(=O)Nc1cccnc1)=C(C)N2 17243693 DHFBGIUQRFIAOD-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB O=C1/C(=C/NC[C@H](c2ccco2)N2CCOCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1 19820055 NGOSBRJZZRHDMW-PLJYQOKSSA-N 477.948 4.124 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931060 DDZXALKPXLZVOI-FQEVSTJZSA-N 495.345 4.256 0 40 JIAB CC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20310923 FSBIXSHBEXDKRD-UHFFFAOYSA-N 451.573 4.450 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2N2CCN(Cc3nc4ccccc4n3C)CC2)cc1 20367964 TXWYJGBUWMJRSO-UHFFFAOYSA-N 469.589 4.221 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2C)cc1 20490042 IAEBTBKATDZUOD-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB O=C(Nc1ccccc1Br)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 20534234 BAPZHIBTHNYMED-FQEVSTJZSA-N 459.365 4.394 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 20574221 LGZWKCRZBVSNGT-RUZDIDTESA-N 479.508 4.191 0 40 JIAB COc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1Cl 22109322 FQXKCMQMLWOPIN-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Oc1ccccc1 22851451 PBNUUHNSAVSLBB-HSZRJFAPSA-N 463.509 4.206 0 40 JIAB COc1ccc(-c2cc(NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)ccc2OC(F)F)cc1 23015800 XZXZZHAHGVYPAM-UHFFFAOYSA-N 476.457 4.209 0 40 JIAB COc1cccc(CNC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1OC 23126768 CHHDSDPJRRDQDF-UHFFFAOYSA-N 469.950 4.112 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 23221868 KGJINJRRCNDKBT-UHFFFAOYSA-N 496.969 4.157 0 40 JIAB COc1ccc(-c2nc(CN3CCN(CC(=O)Nc4ccccc4Cl)CC3)cs2)cc1 23248777 HFGIDZBUEUAWTR-UHFFFAOYSA-N 456.999 4.228 0 40 JIAB Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cn2)n1 24577832 PKAVGTDHSSVLAY-UHFFFAOYSA-N 486.189 4.210 0 40 JIAB O=C(NCc1ccccc1Cn1cccn1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24625300 HBRHGDDEXJWHMU-DEOSSOPVSA-N 452.558 4.253 0 40 JIAB Cc1ccc(Nc2nc(CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)cs2)cc1 24757354 JPRUGWAQJAPYDX-HXUWFJFHSA-N 459.641 4.000 0 40 JIAB Clc1cccc(N2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)c1 25266186 WKAPUJKHYBVKDG-UHFFFAOYSA-N 484.069 4.382 0 40 JIAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2Oc2ccccc2)cc1C 28210195 FDVHXCCCTUMDCA-NRFANRHFSA-N 480.542 4.114 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 30854377 ZNBHBKBNBSNVCP-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 31903618 MWHLFOWJXMJEEQ-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cc(Cl)ccc3N3CCOCC3)cc2)cc1 33010724 NQDFDRMPFJCUCH-UHFFFAOYSA-N 494.979 4.488 0 40 JIAB COc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4cccs4)c(=O)n3n2)cc1 33285072 CXEVCISNQZLPBJ-KGENOOAVSA-N 483.578 4.289 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2)cc1Cl 35147566 GQDVWUPVHZUUJC-UHFFFAOYSA-N 487.021 4.241 0 40 JIAB CCOC(=O)c1ccc([C@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)OCC)cc1 37263070 QXRSPEKZNVFZJE-CZYKHXBRSA-N 473.953 4.056 0 40 JIAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 37462286 PCUHYECMRAHCQY-PNLZDCPESA-N 496.658 4.156 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@@H](C)CCc3ccccc3)c2=O)cc1C 57427029 NYCDTZOECRMZTD-FQEVSTJZSA-N 475.614 4.027 0 40 JIAB COC(=O)CCCNC(=O)/C=C/c1cc(Br)c(OCc2ccccc2F)c(OC)c1 62715628 NKVKHIOMHTZWQJ-MDZDMXLPSA-N 480.330 4.258 0 40 JIAB O=C(NCc1ccncc1)Nc1cccc(NC(=O)c2nn(-c3ccccc3F)c3c2CCC3)c1 65567188 HDQIJOIUIAKHCC-UHFFFAOYSA-N 470.508 4.469 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1cccc(Cl)c1)NCc1ccc2c(c1)OCO2 67689402 VZDSTPBDMWHEQZ-UHFFFAOYSA-N 493.972 4.235 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 67689501 NHNHEUXIKHFNIZ-UHFFFAOYSA-N 484.339 4.166 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)cc1)c1ccc2c(c1)OCO2 72193713 PATUKIVVIFUOIG-UHFFFAOYSA-N 477.948 4.212 0 40 JIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc5c(OC)c(OC)ccc5[nH]4)C3)cc2n1 72341287 DACFXRGUUZTMGH-CYBMUJFWSA-N 487.482 4.439 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)c1 96113975 GUWDSXWCQTUUBL-PXDATVDWSA-N 487.464 4.071 0 40 JIAB biogenic COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 100556214 MKVKUCLVLAUIQG-FSSWDIPSSA-N 480.879 4.317 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@@H]3C2=O)cc1 101186510 JUHQTEMNFGERIA-GVAUOCQISA-N 455.514 4.259 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N[C@@H](C)c2ccccc2)cc1 217486604 YYWDYMURTPPUDW-KRWDZBQOSA-N 454.548 4.088 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c2ccccc12 222573479 DIDUFZRFKDENHC-UHFFFAOYSA-N 462.527 4.272 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 222593011 JLKUZDBFAWIWIZ-HSZRJFAPSA-N 465.391 4.378 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(OC)cc1 222637304 PJVHNVOHCYQRGY-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCC1(c2ccccc2)CCOCC1 223156873 PKHBSARJKNMSKU-UHFFFAOYSA-N 470.635 4.038 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223209217 RWZZRYAEFMGGPG-AREMUKBSSA-N 462.565 4.161 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccccc2Cl)cc1 223561998 HIBDUCJUZJXLNG-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 223750799 QQBDZQUHOVVDLM-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1C 224109197 JJYCXGSUXVXASY-UHFFFAOYSA-N 465.015 4.186 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c(OC)c1 224798129 CLNVLGAQBUFJKG-ZEQRLZLVSA-N 457.559 4.462 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825155 HZOGVPIFMHVIQJ-UHFFFAOYSA-N 496.585 4.238 0 40 JIAB CCOc1ccc(C(=O)NCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831193 LQLPTNRAHQTIRK-UHFFFAOYSA-N 472.994 4.489 0 40 JIAB COc1cccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c1 225409182 IMLBADDVLMAHLN-UHFFFAOYSA-N 482.971 4.388 0 40 JIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 225444608 JSNLKPHDSZSTCP-OAQYLSRUSA-N 461.400 4.204 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225538008 MLROQHPZQBPJGZ-XMMPIXPASA-N 488.650 4.325 0 40 JIAB COc1ccc(-c2noc(CNC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)n2)cc1 225589894 WNEPUGRUWPNDCZ-UHFFFAOYSA-N 458.921 4.066 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H](C)c3ccc(OCC)c(OCC)c3)ccc21 225734683 HEOYBQYJPOOZRT-HNNXBMFYSA-N 464.609 4.310 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1 225846749 FJXSJNQRGQGMSQ-GOSISDBHSA-N 450.560 4.246 0 40 JIAB CCc1cc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)no1 257231621 GHMXMQWWZPLKAK-MFLYFGCISA-N 454.523 4.006 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)C3(C)CCN(c4ncccn4)CC3)n2)c1 257259236 KXLLZEAZNCFRLG-DEOSSOPVSA-N 456.594 4.136 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 260764510 IZMPZLUSGZXDKY-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccccc2)cc1OC 408614016 XHVUOFPKVDPLGY-NRFANRHFSA-N 496.629 4.032 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408639947 HOHDJEAPCZJHEU-RECSWBGYSA-N 474.557 4.188 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccc(Cl)cc1 408643089 FMOWUKODLMZCBC-IRXDYDNUSA-N 459.329 4.409 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408643904 GPPBBRHYWNYXJY-YKTUVVHCSA-N 499.350 4.049 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408653182 FFOUNIRTPURFRN-AHRSYUTCSA-N 480.948 4.287 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408672053 YUCKJAHJHZOZKA-CALCHBBNSA-N 473.312 4.245 0 40 JIAB CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408971659 LCSROGGLKWNEJG-UHFFFAOYSA-N 451.386 4.051 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)cc1 409176959 CJIKSDIPEXOCJP-UHFFFAOYSA-N 455.850 4.385 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1 409330594 KXEQTKWLWLKUAS-OUKQBFOZSA-N 455.971 4.012 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 409353270 ZXJYXUNFHHCWEO-BIZPYBIZSA-N 476.046 4.068 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(F)cccc3F)cc2)cc1OC 409411036 SQHHYVRVPYVWKM-UHFFFAOYSA-N 462.474 4.059 0 40 JIAB O=C1CCCCCN1CCCOc1cccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)c1 585273330 ZTTHTWBXZDPFGA-UHFFFAOYSA-N 484.612 4.403 0 40 JIAB O=C(c1cc(-c2ccc(Br)cc2)[nH]n1)N1CCN(c2ccc3ccccc3n2)CC1 615542229 TYSZRJXWIMRTNL-UHFFFAOYSA-N 462.351 4.350 0 40 JIAB Cc1ccnc(-n2cccc2CN2CCOc3ccccc3Oc3ncccc3C(=O)N(C)CC2)c1 643569583 KIZHVQRUIMIHDK-UHFFFAOYSA-N 483.572 4.335 0 40 JIAB COC1CCC(Cc2cncc(-c3c(F)cccc3F)c2)(C(=O)NC2CCN(C)CC2)CC1 2037846237 VOOLYRWRJPPHFL-UHFFFAOYSA-N 457.565 4.355 0 40 JIAB CCCn1ncc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3ccccc3OCC2)c1C 2037980765 HTEGVILKKKTQJE-WIOPSUGQSA-N 468.642 4.144 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc(OC)c1O 680439 RYQMRCNCRFLTLS-SJJVXOANSA-N 496.588 4.042 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2c(Cl)cccc2Cl)cc1 1094477 JEXBATAZQDFCPF-UHFFFAOYSA-N 478.401 4.204 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 2122609 SBCZEMPXOCMTMA-WNCULLNHSA-N 451.526 4.062 0 40 JIAB biogenic CCC[C@H](CNC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(Cl)cc1Cl 2644867 DJTQKVGHUGIIGR-CQSZACIVSA-N 476.360 4.097 0 40 JIAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)Nc1ccc(F)c(F)c1F 2653002 ONVQHSPACOKLHL-VAWYXSNFSA-N 490.459 4.312 0 40 JIAB CCc1ccc(NC(=O)[C@@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)cc1 2698655 WOGMDIQBWWXHDE-LJQANCHMSA-N 471.604 4.395 0 40 JIAB O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 5415005 LYTUGTANSRDVHH-FUHWJXTLSA-N 490.503 4.222 0 40 JIAB biogenic,in-vitro CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccccc1Cl 6510992 VUFJSUIPCODKIY-UHFFFAOYSA-N 470.957 4.125 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cccs5)c(=O)n42)c2ccccc2CC3)c1OC 8452732 JMAKJOOKOWISIF-NLZIUFDSSA-N 486.618 4.397 0 40 JIAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)cc(=O)c2cc1C 8612209 VXRNEXRQFQIFGP-HNNXBMFYSA-N 466.559 4.121 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(OC[C@H]2CCCO2)cc1 8710905 FYWVHUZAVJEVDZ-LJQANCHMSA-N 450.457 4.352 0 40 JIAB Cc1c([C@@H](c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 8829982 XAIMEISVUBLUME-HSZRJFAPSA-N 454.482 4.182 0 40 JIAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)ccc3o2)cc1OC 8904012 BOWHKNSYDXIVKT-UHFFFAOYSA-N 477.498 4.368 0 40 JIAB CCc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c1 9168475 GJHATQRMZHMLHP-UHFFFAOYSA-N 460.596 4.466 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 9170112 UITQXQXWVJUCKU-UHFFFAOYSA-N 478.549 4.462 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 9215930 ROQVFXBQKBBLIR-LJQANCHMSA-N 455.312 4.039 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c1 9223784 MXPRKADJFPPCKL-KRWDZBQOSA-N 480.619 4.193 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4C)cc3)C2)cc1 9232207 KCHJWDRAGAFHSL-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nnc1-c1ccccc1Br 9376458 AQVUXIHXNIKODA-UHFFFAOYSA-N 487.427 4.143 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C2)c1 9380988 QIXSLISARWDLRC-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 9442583 RUWSHGFLHGXQCB-INIZCTEOSA-N 451.596 4.227 0 40 JIAB CCOc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9457646 VTHLXBAFJPBDOC-UHFFFAOYSA-N 494.613 4.267 0 40 JIAB COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccccc4Cl)nn23)cc1 9578643 FEUQEMCLUNDFJE-UHFFFAOYSA-N 453.955 4.051 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1cccc(F)c1 9600128 NPCLMCXBFVLLDL-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB Cc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9665940 LADQHYHQQYWPGW-UHFFFAOYSA-N 484.961 4.195 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(OC)cc2)s1 9743781 JGWUTRYWYKZDQQ-UHFFFAOYSA-N 459.553 4.320 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 10295624 VIPRFCCLDGHOKQ-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB Cc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 10337565 IVDPMUAPBXIBAZ-UHFFFAOYSA-N 455.605 4.466 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 10448597 HYMRJDARMKJOKE-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cccc(NS(=O)(=O)c2ccccc2)c1 11483578 QJCGMOCXTZUVSH-UHFFFAOYSA-N 478.492 4.496 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 11614769 IOHMFDJLLRCKTJ-QHCPKHFHSA-N 480.561 4.014 0 40 JIAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12296252 BGGUBFNGVWSMLV-IQHLNYRNSA-N 451.611 4.394 0 40 JIAB CCOc1ccccc1N1CCN([C@H]2CCc3c(sc4ncn(CC(C)C)c(=O)c34)C2)CC1 12457409 PTSCCPLHQQYPPO-IBGZPJMESA-N 466.651 4.192 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COc2cccc(Br)c2)ccc1Cl 12631072 YPBREWZOZYOENM-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(O)c(OC)c2)sc2c1CC[C@@H](C)C2 12655770 RTIVJWXLCYDCSI-UHUXCJHTSA-N 487.574 4.347 0 40 JIAB CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 12783785 NRYPBHWKCBLCSM-UHFFFAOYSA-N 495.620 4.413 0 40 JIAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12795357 DGLGAACSYYMNIG-KHLMNIHMSA-N 451.611 4.127 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3scc(-c4ccc(C)c(C)c4)c3c1=O)OCO2 12814150 WIRMSEAWVHOLSO-UHFFFAOYSA-N 475.526 4.312 0 40 JIAB CCOc1ccc(C(=O)c2ccccc2C(=O)OCCn2c(=O)oc3ccccc32)cc1OCC 12887071 PBQQWPMOQDJHDL-UHFFFAOYSA-N 475.497 4.480 0 40 JIAB Cc1cc(C)c2sc(N(CC(C)C)C(=O)CN(C)S(=O)(=O)c3cccs3)nc2c1 13038247 QMSAWTGUNDLSRN-UHFFFAOYSA-N 451.639 4.284 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN(C)CC(=O)Nc1c(C)cc(C)cc1C)C2=O 13058843 AMPQIZSFLBUXMB-UHFFFAOYSA-N 456.631 4.357 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1 13063360 UQPATUTWJPHNDF-OALUTQOASA-N 468.550 4.049 0 40 JIAB CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500271 MECMSIUWESBBAQ-JOCHJYFZSA-N 494.621 4.459 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nnc(NC(=O)[C@@H]3[C@@H](C=C(Cl)Cl)C3(C)C)s2)cc1 13548628 LIAPLGVFWYGSKO-OCCSQVGLSA-N 460.408 4.350 0 40 JIAB O=C(NCCCN1CCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13668845 IMTAFJAEDMXJJC-DEOSSOPVSA-N 458.027 4.330 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccccc3)C2=S)cc1 13940716 KZOAFFZEEPTAKO-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB CC(=O)N(c1nc(COC(=O)[C@@H](C)n2c(=O)oc3ccccc32)cs1)c1ccccc1F 14165918 IMYIKYBWVDJWCV-CYBMUJFWSA-N 455.467 4.179 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14311982 DSPKBRDVBSATMJ-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 14336005 FORZUKRKEGIMLJ-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CCOc1ccc(CCNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1OCC 14510956 UOFWBTIYPGAMHV-ACCUITESSA-N 450.579 4.095 0 40 JIAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)cc1OC 15880626 JWRDNSSHVUYWBP-UHFFFAOYSA-N 474.970 4.359 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)CC2)c1 15997088 GZATYSCHDLOXIN-AWEZNQCLSA-N 483.417 4.474 0 40 JIAB COc1ccc(-c2nc(CSc3nnc4n(C)c(=O)c5ccccc5n34)cs2)cc1OC 16322508 OCGMHIGOPALLPF-UHFFFAOYSA-N 465.560 4.014 0 40 JIAB CCN(Cc1ccccc1)c1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(Cl)cc1 17288170 BTUVPZPYPLYYNM-UHFFFAOYSA-N 471.025 4.059 0 40 JIAB O=c1c2c3c(sc2nc(SCc2nnnn2-c2ccccc2)n1-c1ccccc1)CCC3 17663989 FSHODZCXPROXOF-UHFFFAOYSA-N 458.572 4.204 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499568 FZLSQNSESXZWHU-DEOSSOPVSA-N 477.657 4.008 0 40 JIAB O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1 19831888 MUYRTPZJJRLRIF-QFIPXVFZSA-N 450.966 4.133 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2c(F)cccc2F)N(C)S(=O)(=O)c2ccccc2)cc1 19936007 KBYVHHVXGYLVPJ-NRFANRHFSA-N 460.502 4.364 0 40 JIAB Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 20650293 QTIDTXHXQZXIPS-UHFFFAOYSA-N 487.600 4.470 0 40 JIAB Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccc(Cl)cc3)nc2s1 20982855 BEMBSNLGLWGDEU-UHFFFAOYSA-N 472.979 4.423 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)Nc4ccc5c(c4)OCO5)c4nc(C)ccc4c3=O)n2)cc1 21655280 KXYVYRVWXZPROJ-UHFFFAOYSA-N 495.495 4.098 0 40 JIAB CCn1ncc2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc(-c3cccs3)nc21 22240030 RFOUECITQDEQQM-UHFFFAOYSA-N 458.547 4.230 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c1 22428089 LRWBDRGGVGIRGD-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB COc1cc(C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc(OC)c1OC 22765994 JAWCZWSTZCZSJF-NRFANRHFSA-N 452.576 4.303 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 22919087 XAQUZRSNRZIATO-XOJVXBCLSA-N 482.628 4.447 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccc(-c3ccc(F)cc3)s2)ccc1Cl 23266612 ARXOHRFVIRLORG-UHFFFAOYSA-N 496.969 4.253 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)NC3(CCCCCC3)C1=O)CC2 23881083 PFHMVTZPHHHQKS-XMMPIXPASA-N 463.578 4.254 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cc(C)no3)[C@H]2c2ccccc2OC)cc1 24420102 QEXLHTDSYLHSDA-ZJSXRUAMSA-N 450.491 4.228 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)Nc1ccc(CN2CCOCC2)cc1 24572581 WEUFBHXRGRYLGP-QFIPXVFZSA-N 486.616 4.403 0 40 JIAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C)no1 24941543 STXYAPWGGMFCCY-QPJJXVBHSA-N 459.472 4.166 0 40 JIAB Cc1nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2n1-c1ccccc1 26538525 BSOCRQQZAKDQOB-UHFFFAOYSA-N 454.530 4.021 0 40 JIAB CCn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)nc2ccsc2c1=O 27829423 TYZJFFJEMUMVBV-OAHLLOKOSA-N 454.533 4.134 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33572040 OBZFFAKGCPRYDC-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 33937304 GGRPZQFCLBJSGP-DHIUTWEWSA-N 464.614 4.288 0 40 JIAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cc(C)cc(C)c2)cc1 35372603 RTFCOEHAZNOBQS-UHFFFAOYSA-N 450.608 4.307 0 40 JIAB COc1cc(OC)cc(-n2nnc(-c3nc(-c4ccc(Br)cc4)cs3)c2N)c1 38486795 CINGEXDNYCUPMI-UHFFFAOYSA-N 458.341 4.420 0 40 JIAB Cc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399442 DHTYPOLQJJTGFZ-AWEZNQCLSA-N 458.305 4.193 0 40 JIAB O=C(C1CCN(Cc2nc3ccccc3[nH]2)CC1)N1CCN(c2cccc(Cl)c2Cl)CC1 44443549 IBWKVOHBWHSWMP-UHFFFAOYSA-N 472.420 4.431 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2S(=O)(=O)NC(C)(C)C)c(Br)c1 48302976 CTBNVBSMKBPTEN-CQSZACIVSA-N 469.401 4.240 0 40 JIAB COC(=O)[C@](C)(NC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccc1 65575651 RQCPWDWZRXFVJM-YGMDYZATSA-N 498.988 4.359 0 40 JIAB CS(=O)(=O)c1ccc(CN2CCOC[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)c[nH]2)cc1 67898599 JKNLIKNDYKNWPO-FQEVSTJZSA-N 465.497 4.073 0 40 JIAB biogenic,in-vitro Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c(C)c1 71326923 OTUXIBLJBHJBQM-UHFFFAOYSA-N 467.525 4.408 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc3c(c2)OCO3)cc1 85875179 DPYJBWBTJBJQKC-MRXNPFEDSA-N 458.422 4.344 0 40 JIAB biogenic O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)NC[C@H]1CC[C@H](C(=O)O)CC1 100766343 HAVINGMAQNEKHR-WOVMCDHWSA-N 469.921 4.499 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103511447 AGWUBVMQQFZIIK-OLKYXYMISA-N 485.927 4.110 0 40 JIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 104104417 GUUPDMWWFXFUDR-ILBGXUMGSA-N 467.569 4.359 0 40 JIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@]1(C)C=C[C@@H]3[C@]34C=C[C@@]31c1ccccc1CC4)C2 104293887 GYADQJKRVWCFCY-LMQYYSCQSA-N 455.602 4.479 0 40 JIAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1c(F)c(F)cc(F)c1F 113626313 GRJQJLUVUGFHJS-KBPBESRZSA-N 464.440 4.429 0 40 JIAB CCOC[C@@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218233938 AYONJLTUOJVODR-BJLQDIEVSA-N 468.438 4.006 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(OC2CCN(C)CC2)cc1)S(C)(=O)=O 222817611 XLSWBGCVKXYBKN-UHFFFAOYSA-N 494.057 4.306 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](c3ccccc3)c3ccccc3C)s2)cc1 223286067 YQIKBNHTHAMKEW-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CC(C)c1ccccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 223493202 MAKRZYUBADZXLR-UHFFFAOYSA-N 476.649 4.359 0 40 JIAB C[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223604597 SWULWTKBGYYJRP-OAHLLOKOSA-N 481.401 4.496 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1Cl 224178906 FLPQKKNULDXBFM-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(F)c(F)c1 224891578 AODCCTPBDZWBKY-UHFFFAOYSA-N 452.401 4.048 0 40 JIAB C[C@@H](CC(C)(C)c1ccccc1)NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225755518 UZFHDGUMMBKYHH-KRWDZBQOSA-N 452.567 4.384 0 40 JIAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1c(F)cccc1F 225838663 VTYKMMFNHFTFFQ-UHFFFAOYSA-N 455.202 4.191 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)s2)cc1 225866105 CPBTTXQASPQQSV-UHFFFAOYSA-N 478.599 4.490 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)[C@H]12 226701170 BSAGTKGJHCSTKJ-LTGKAUERSA-N 474.607 4.423 0 40 JIAB COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253409501 LYGIBTOAFXSGIU-HXUWFJFHSA-N 474.513 4.010 0 40 JIAB biogenic CCCNS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(Cl)c1 408584193 MWOGLUJAOSMVED-UHFFFAOYSA-N 472.994 4.313 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408601745 GZKMEYSWOOZHSM-GOSISDBHSA-N 493.368 4.250 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408616337 XTJCAZIXQXARGQ-QGZVFWFLSA-N 465.912 4.401 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1C 408638998 DTTWQTSLDGQYSW-JOCHJYFZSA-N 470.525 4.335 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408639438 WXZPZTZTYUILTO-APWZRJJASA-N 471.937 4.464 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 408674594 BTHKDSFSVLWTBB-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB COc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccc(C)cc1 409028784 SMYWHRLFCYGSSD-UHFFFAOYSA-N 476.664 4.381 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057159 JCNFRBYQNFSNQB-YIGBJAPESA-O 487.338 4.157 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)ccc1OCC(C)C 409061908 JXMPKGXJWFDVIQ-BKUYFWCQSA-N 498.601 4.276 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1C 409122244 ZJJCKIGGBGXJCG-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB CCOc1cc(C(=O)O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409256908 QOSQMIRTQBISLL-UHFFFAOYSA-N 489.693 4.367 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C 409367259 OSDSVKOHTGUPPA-UHFFFAOYSA-N 480.630 4.436 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 409390115 SIZCVHRRWLEMTI-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1Cl 409393992 ZZIDSCMFMCAROQ-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3ccncc3Cl)C[C@H]21 514290160 SZMHNJCEDJFKGC-GGAORHGYSA-N 455.892 4.398 0 40 JIAB biogenic,in-vitro Cc1ccc(=O)n(CCCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)c1 585280749 SBBHKBUYIWSWAE-UHFFFAOYSA-N 480.580 4.171 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)cc1 615160763 ONNNTHIALALFOT-OALUTQOASA-N 496.567 4.196 0 40 JIAB CC(=O)N1CCC(N2C[C@H]3C[C@H](Oc4ccccn4)[C@@H](n4c(C)nc5ccccc54)C[C@H]3C2)CC1 2332242861 WHFOZXOHWOSVRV-ZKBLBJRCSA-N 473.621 4.081 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(I)cc2)c(C(=O)OCC)c1C 678784 TZLPOIBNVVWUHH-UHFFFAOYSA-N 487.315 4.267 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCC[C@H]3C)n2Cc2ccco2)n1 906971 KZJFZHWZIGRHAW-QGZVFWFLSA-N 472.640 4.112 0 40 JIAB Cc1cccc(NC(=O)c2c(C(=O)Nc3ccc(F)c(Cl)c3)sc3nc(=O)c(C)nn23)c1 957741 SWVBBEPGQONVNS-UHFFFAOYSA-N 471.901 4.065 0 40 JIAB COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)cc1C 1074482 WTSYLFXYNJZQMS-UHFFFAOYSA-N 458.914 4.482 0 40 JIAB COc1cc([C@@H]2SCC(=O)N2NC(=O)COc2c(Cl)cc(Cl)cc2Cl)ccc1O 1084171 NAYWXDBZGJTGMO-SFHVURJKSA-N 477.753 4.045 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1 1416204 LHHJPOLKZPKNCV-DLBLZJNESA-N 456.592 4.389 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(-c3cccc(C)c3)c3nc4ccccc4nc23)cc1OC 2281454 CQHTZCUQWJBGGQ-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB O=c1/c(=C/c2cccc(O)c2)sc2n1[C@@H](c1cccc(F)c1)C1=C(N=2)c2ccccc2CC1 2405723 LHBNDXFCQYNWTC-PNZYDNNZSA-N 454.526 4.163 0 40 JIAB COc1ccc(CN2CN(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2408933 WRBIOBBDZXCUIO-UHFFFAOYSA-N 460.559 4.428 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CNS(=O)(=O)/C=C/c2ccccc2)c2ccccc21 3295615 BGUCWXTVBHCQPI-WUKNDPDISA-N 488.565 4.162 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)cc1 4164832 LPXLYOIGSDLHDC-UYAOXDASSA-N 460.456 4.491 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1 8722158 KNVHRXWNWOMEJD-DGSRBQDKSA-N 493.541 4.329 0 40 JIAB CCOc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1 8850137 MCOMJMATHFXHMN-UHFFFAOYSA-N 484.603 4.412 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc3ncccc13)n2CC 9126710 LEZLYPDQOKUSHI-UHFFFAOYSA-N 479.606 4.206 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1 9217313 VEBNQQJDFPMUKY-HNNXBMFYSA-N 475.954 4.310 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccccc1Cl 9232132 MXHYZMRLFVWWLX-UHFFFAOYSA-N 459.667 4.173 0 40 JIAB O=C1S/C(=C/c2ccc(O)c(I)c2)C(=O)N1Cc1ccccc1F 9233987 BXUWETJVSGUULE-OVCLIPMQSA-N 455.248 4.372 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2OC)cc1 9238049 IBHQVRCXSTVEGE-VXKWHMMOSA-N 473.558 4.360 0 40 JIAB Cc1ccc(Sc2ccc(NC(=O)COC(=O)c3n[nH]c(=O)c4ccccc34)cc2)cc1C 9244820 FRZCIUGIPWAKDZ-UHFFFAOYSA-N 459.527 4.487 0 40 JIAB Cc1ccc(NC(=O)c2ccc([S@](C)=O)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 9498217 UJYVTVUZEKYXLU-GDLZYMKVSA-N 462.980 4.439 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(C)cc2)sc(C(=O)N(CC)CC)c1C 9539978 TUFDJIZLZCTDFS-BUHFOSPRSA-N 486.590 4.219 0 40 JIAB C[C@@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccc(N2CCOCC2)cc1 9558543 SOVVMNJKOKPDQU-MRXNPFEDSA-N 464.543 4.328 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nnc2n(-c3cc(C)ccc3C)c(=O)c3ccccc3n12 9558691 QGYHFLFNMSGVBM-UHFFFAOYSA-N 475.618 4.391 0 40 JIAB COc1ccc(-n2c(SCCCC(=O)N3CCOCC3)nnc2-c2ccccc2Cl)cc1 9562455 QIIUDCRLGUJZEW-UHFFFAOYSA-N 472.998 4.327 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3c(C)cc(C)cc3C)c2)cc1 9664692 SLKNQEZIBZOYOH-UHFFFAOYSA-N 496.585 4.241 0 40 JIAB CCc1ccccc1N(CC(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1ccc(C)cc1 9680418 LXBCUPXIQBFZHM-UHFFFAOYSA-N 495.620 4.241 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)s1 9721322 FIYQXYYHUPRAPX-AREMUKBSSA-N 477.586 4.214 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 9724454 NBZNSHHPLZEXBX-UHFFFAOYSA-N 494.642 4.018 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1C 9799787 HSLLFGHWIWVGME-VAWYXSNFSA-N 478.600 4.367 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C)c2ccccc2C)cc1N(C)S(=O)(=O)c1ccccc1 10435078 ZXSUYUHEVGZNSN-UHFFFAOYSA-N 458.605 4.262 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)N(C)[C@@H](C)c4ccc(F)cc4)c(=O)c3s2)cc1 11294928 NRZOYYHTBPIZTA-HNNXBMFYSA-N 451.523 4.492 0 40 JIAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1Cl 11422111 GKEABKJZXKWBFH-UHFFFAOYSA-N 493.054 4.357 0 40 JIAB Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12069875 ZROPYTWLLYPWTR-UHFFFAOYSA-N 489.469 4.085 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(N5CCOCC5)cc4)c(=O)c23)cc1 12517443 HABLCGPWIAAOAO-UHFFFAOYSA-N 474.586 4.299 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nccn1-c1cccc(C)c1C 12604235 LSRPRLCCGSWVDT-GOSISDBHSA-N 472.636 4.167 0 40 JIAB O=C(Nc1ccccc1)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 12783658 BQKODBGKNACURL-UHFFFAOYSA-N 461.893 4.334 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N2CCCC2)c1 12786392 YWYMOJGLLZYQSZ-RUZDIDTESA-N 497.592 4.202 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1)S(=O)(=O)c1cccs1 12886806 IJPDIJQLTOFKKV-UHFFFAOYSA-N 499.383 4.492 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1 13030938 PQJAAJIYCJRBQU-SANMLTNESA-N 470.577 4.072 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 13109729 PDYWFCCYLQVZBX-GOSISDBHSA-N 455.605 4.101 0 40 JIAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(C1CC(C)(C)NC(C)(C)C1)CO3 13607340 GBYHAPLZDXJICI-UHFFFAOYSA-N 456.583 4.058 0 40 JIAB O=c1cc(CSc2ccccn2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 13639823 BNFKWYJWFIUQQQ-UHFFFAOYSA-N 469.614 4.369 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)nc(C)n1 13955785 RFAFPGNQRJVOJY-UHFFFAOYSA-N 481.361 4.219 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2 14116540 FRBPQHJMCZSRRD-UHFFFAOYSA-N 492.582 4.423 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 15133073 HXPVNVMXJXYSFT-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CCOC(=O)c1ccc([C@H]2[C@H](C(=O)OCC)[C@H](c3ccc(Cl)cc3)N[C@H]2C(=O)OCC)cc1 16082692 QXRSPEKZNVFZJE-MYGLTJDJSA-N 473.953 4.056 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C 16741492 ZGXACKQPRCMUAH-SFHVURJKSA-N 462.483 4.108 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014926 IBUXPQSSAOPSTL-XMMPIXPASA-N 494.613 4.401 0 40 JIAB Cc1ccccc1CNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 20233767 LYYJLVYEBJMOMR-UHFFFAOYSA-N 473.392 4.269 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 20477234 IOWYQQPKKPAEHG-ZEMPLXOASA-N 470.356 4.041 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 20802694 PPSSISSXIIWOMZ-GOTSBHOMSA-N 495.576 4.224 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253764 OWNBCZKHGCBUEI-SFHVURJKSA-N 498.601 4.170 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 22427806 WXNQCNZEFXGRMZ-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 22428166 YLEAJNLGEJNGFW-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(OC)cc1 22522299 ORRSMFQRYFPNJD-OAQYLSRUSA-N 450.988 4.404 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1)c1cccs1 22662737 ZVNQOGVJDSYNPY-UHFFFAOYSA-N 469.994 4.491 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1 22834242 MZBABBHYZWYQDY-UHFFFAOYSA-N 456.999 4.228 0 40 JIAB CCC[C@@H](NC(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1 23562841 ZVUNXELOIKHKSY-RDTXWAMCSA-N 479.606 4.243 0 40 JIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 25121901 PUAYGDKATDTKHE-HXUWFJFHSA-N 450.564 4.111 0 40 JIAB COc1ccccc1N1C[C@H](C(=O)OCc2csc(N(C(C)=O)c3ccccc3F)n2)CC1=O 32957598 SJIHJRSJYUFTSL-MRXNPFEDSA-N 483.521 4.072 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 33320884 LMXLSMFITFSFMJ-PKTZIBPZSA-N 455.558 4.301 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1C)Cc1ccccc1 33547954 NWLXIVMOBKPMIA-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB CCn1ncc2c(C(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)cc(-c3ccccc3)nc21 34863297 RJGPSFRKLPRWPC-UHFFFAOYSA-N 496.615 4.132 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)ccc1F 35292570 IYNAZFXVIPKPSM-UHFFFAOYSA-N 499.583 4.422 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc3n(C[C@H]4CCCO4)c(=O)c4sccc4n23)cc1 35532419 BIOJMMZNPWTTPT-QGZVFWFLSA-N 483.619 4.139 0 40 JIAB Cc1cc(OC(=O)c2cc3cc(Br)ccc3oc2=O)c(C)cc1CN1CCOCC1 36627495 DEQIRNQLXFZSLP-UHFFFAOYSA-N 472.335 4.224 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 38654098 WYZNTCGSWDGPCI-UHFFFAOYSA-N 480.590 4.310 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39744047 PDKBCJVUBOTZCE-NRFANRHFSA-N 455.986 4.100 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nncn2Cc2ccco2)sc2c1CC[C@@H](C)C2 40024754 NNMMGRIADPMVRR-ZIAGYGMSSA-N 474.608 4.402 0 40 JIAB CCc1nn2c(ncc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40396786 YSAIVACGXZBPIE-QFIPXVFZSA-N 456.477 4.281 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccccc4Br)c3)cc(=O)n2o1 41089566 KTDOGKHKSNIATD-UHFFFAOYSA-N 496.317 4.276 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc(OC)cc3OC)n2)cc1 46012270 MVXMCPCXSCBYHO-UHFFFAOYSA-N 461.474 4.447 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 51357777 CIDOKHQIKRVRPV-UHFFFAOYSA-N 471.410 4.008 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64986063 QOYBBEXBRJAQIB-DEOSSOPVSA-N 464.543 4.101 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1ccc2c(c1)OCO2 67207893 DRGYDYXDMANERO-UHFFFAOYSA-N 472.379 4.471 0 40 JIAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCCc1ccc(Cl)cc1 67261675 HULILGPTYPAUQA-UHFFFAOYSA-N 460.759 4.075 0 40 JIAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C3=C2C(=O)OC3)cc1 67288932 NZKITXQLSWCIGC-JOCHJYFZSA-N 451.548 4.048 0 40 JIAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2-c2ccccc2)cc1C 89643332 DGHZUGCHOSPQEI-UHFFFAOYSA-N 490.610 4.488 0 40 JIAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1CCOc1ccccc1 106766452 GLVYAUQIGXGVFA-WJDWOHSUSA-N 467.284 4.112 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 113966317 XPWOLNPXLSJACT-UHFFFAOYSA-N 452.576 4.208 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(CNC(=O)c4cccc(C)c4)n3C)n2)cc1 197340248 JTLPRHAXXDWJKS-UHFFFAOYSA-N 492.630 4.216 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223076858 VQJRRICMLLRCFU-ZWKOTPCHSA-N 458.986 4.376 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2C)cc1 223541737 GNMSUEKRBIAULV-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 223741466 DRLXWRAYGNEOFM-LJQANCHMSA-N 458.624 4.242 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869949 KSPWTIJZEYWDSZ-XZOQPEGZSA-N 456.527 4.453 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224846134 AKWLLHDKEAVAMP-HSZRJFAPSA-N 496.048 4.326 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 225223188 UPTHRVUAPJRJQZ-UIOOFZCWSA-N 499.596 4.340 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br 225433208 LLZHUKWJTTYJFC-HNNXBMFYSA-N 465.363 4.254 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225514045 VTPAHDDATQIMGN-AREMUKBSSA-N 460.574 4.240 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225548191 LQGMFTJYCSXBQJ-RDPSFJRHSA-N 477.605 4.093 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cccc(OCc2ccccc2Cl)c1 225779041 GLGLDPIEJJSCEE-UHFFFAOYSA-N 470.978 4.372 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 226056965 PTZCFMLMHJTMNH-UHFFFAOYSA-N 459.793 4.233 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2[C@H]3CC[C@H]2CC(Cc2cnc4[nH]ccc4c2)C3)c1 257216862 CWKCIVSDEOEHNV-ZEQRLZLVSA-N 472.589 4.190 0 40 JIAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CC[C@H](Cc3ccc(Cl)cc3)[C@H]2C1 257238272 HKGCLJAEWWFVLA-YOSAUDMPSA-N 470.013 4.124 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cl 408586663 AWIWQKQGRACWSR-JTQLQIEISA-N 451.759 4.351 0 40 JIAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)O)n[nH]1 408631659 LBMGKODVHAQPTE-MFOYZWKCSA-N 477.926 4.377 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408657488 UIKHTFJXZRPDAS-QHGDMDKLSA-N 462.933 4.166 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(F)cc1 408665131 ULMPHPSYSIUTJD-UHFFFAOYSA-N 451.292 4.187 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408673437 WVQWYQGNFGMBPK-QDSKXPNFSA-N 486.568 4.226 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OCC 408695558 WFRUGQGLBVNWLV-UHFFFAOYSA-N 494.566 4.225 0 40 JIAB CCCOC(=O)c1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1 408732077 RNQLYIPXDDEYFG-ATVHPVEESA-N 461.255 4.203 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)cc2)cc1 408926561 YOMQVYZUDLZCLQ-UHFFFAOYSA-N 488.631 4.232 0 40 JIAB NC(=O)COc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCCC4)cc1Br 409005337 ZNFFTKAIHBMJLP-UHFFFAOYSA-N 462.369 4.350 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(Br)cc1O 409053750 OYDYEZWSFHZCDQ-MFOYZWKCSA-N 468.300 4.418 0 40 JIAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057493 GQWUYUCPKBCPJY-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c1 409136128 SLMPEGFVKOSPJE-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409356723 GJGSVNIWSRQGFX-OAQYLSRUSA-N 486.041 4.047 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)C2)c1 612072848 QJMOVYSBVAKRAW-FVOFJTEKSA-N 491.676 4.043 0 40 JIAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3noc4c3CCCCC4)CC2)C(=O)N1 643562744 ODKPGYAARISVFJ-FQEVSTJZSA-N 479.621 4.476 0 40 JIAB CCN1CCCCCN(C(=O)CN2CCCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582971 XJKWZFLLRPENJS-NOZRDPDXSA-N 455.643 4.337 0 40 JIAB CCN(CC)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 645756 XWJKUMNNEGUPQK-QFIPXVFZSA-N 469.632 4.349 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCc3ccccc3)cc2c1 879342 NCSGSUVYHXZYNW-UHFFFAOYSA-N 458.587 4.399 0 40 JIAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c(=O)oc2c1 900891 IOMKUUSALGLNSX-GOSISDBHSA-N 497.617 4.455 0 40 JIAB Cc1sc2nc(C(C)C)nc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C 1340411 DMIQORNXGBWZPJ-UHFFFAOYSA-N 458.609 4.101 0 40 JIAB COC(=O)c1ccc(CN2C(=O)[C@H](C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1 1385986 SMBRYTPCKHXHRV-HNNXBMFYSA-N 450.441 4.334 0 40 JIAB Cn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1cccc(C(F)(F)F)c1 1388268 NLQGUWQRRKOKRO-UHFFFAOYSA-N 476.933 4.258 0 40 JIAB COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1 2273235 AVBKJIKARKEJJY-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CCC)c2ccccc2c1=O 2285728 QNJKZEFDEODIQH-UHFFFAOYSA-N 474.561 4.334 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2415680 UUJUQQKZUIOFRD-QGZVFWFLSA-N 467.890 4.143 0 40 JIAB O=C(NCCc1ccccc1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 2938428 QIDQAAAHRZHMGH-UHFFFAOYSA-N 459.365 4.222 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 3214864 YCMHEBXXBVWEND-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)sc2c1 3215110 MBMMSWFLTGXMTK-UHFFFAOYSA-N 459.593 4.430 0 40 JIAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 3334510 XUUDRKBSVKRLGE-UHFFFAOYSA-N 475.545 4.188 0 40 JIAB O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1cc(Cl)cc(Cl)c1 3364694 QVUPVFIVSGIVLC-LAUBAEHRSA-N 483.348 4.205 0 40 JIAB Cc1ccccc1CN(C)C(=O)CSc1nnc2n(-c3ccccc3C)c(=O)c3ccccc3n12 3405627 YDXQLIUPDHEIAD-UHFFFAOYSA-N 483.597 4.401 0 40 JIAB COCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nc2sc3c(c2c1=O)CCCC3 3601036 POSKJRJLEJMYPX-BFYDXBDKSA-N 463.669 4.016 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC(C)CC2)cc1 6301175 BCYUVSMMGAJLIE-RUZDIDTESA-N 472.593 4.010 0 40 JIAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1 8613810 DOHNUAFVKLKNIM-AWEZNQCLSA-N 469.032 4.303 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCC12CC3CC(CC(C3)C1)C2 8686609 AMDPEJNKNYHMLY-UHFFFAOYSA-N 488.631 4.038 0 40 JIAB aggregator COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 8839841 XMHJELJAQVQDOZ-QHCPKHFHSA-N 476.558 4.030 0 40 JIAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)cc1C 8934439 UAKXFXSASATEHR-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 8972854 RSCGIHZHPVMMAF-CABCVRRESA-N 452.868 4.213 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C)sc2c1CCC2 9382285 LOAWHUDRTCCXHV-UHFFFAOYSA-N 481.603 4.421 0 40 JIAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 9423519 VXQBLUYFLVLSSJ-LOKHBOFASA-N 479.374 4.316 0 40 JIAB Cc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)c(C)n1C[C@H]1CCCO1 9508869 JAGJAPPFVDFZBP-HXUWFJFHSA-N 474.554 4.090 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)nc2s1 9516797 GQHQULJWZQRSFW-INIZCTEOSA-N 489.026 4.097 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1 9517680 MXBYLOAOPUANOR-UHFFFAOYSA-N 452.927 4.158 0 40 JIAB Cc1cc(C)c2nc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2c1 9565955 NGULQNNOHDTISF-UHFFFAOYSA-N 465.600 4.488 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccccc1SCc1c(C)noc1C)OCO2 9635127 XAHYIHKGGRLIBR-UHFFFAOYSA-N 482.514 4.311 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9728580 WEDDWIHFQHOHIC-LBPRGKRZSA-N 473.352 4.355 0 40 JIAB CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9793673 PLAQSYVKTAUSFU-GOSISDBHSA-N 498.674 4.301 0 40 JIAB O=C(CNc1ccc(Br)c(C(F)(F)F)c1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 10169840 MZLNJIQMCRLOLT-HNNXBMFYSA-N 491.329 4.100 0 40 JIAB CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3cc(OC)ccc3s2)c1 10187602 YONKCFKNSRGHRT-UHFFFAOYSA-N 467.572 4.341 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCC1)c1cc(Cl)cc(Cl)c1 10300467 SHTASLHONFPZTJ-UHFFFAOYSA-N 457.379 4.128 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)NC(C)C)c2C)cc1 10370533 IRWKFFRFSMGOHU-UHFFFAOYSA-N 465.575 4.495 0 40 JIAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11220931 XPAHGVDNEBPESH-UHFFFAOYSA-N 487.313 4.325 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)no2)cc1 11915713 VEEPCQUECMWVDO-KRWDZBQOSA-N 481.574 4.452 0 40 JIAB Cc1nc2cc3c(cc2n1CC(=O)N(CCc1ccccc1)CCc1ccccc1)OCCO3 12537579 JFQCENVVZPMPMS-UHFFFAOYSA-N 455.558 4.430 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(F)c(F)c3F)ccc2C)c1 12631265 NENYINOLHXOARK-UHFFFAOYSA-N 470.494 4.322 0 40 JIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1S(=O)(=O)N1CCCCCC1 12698392 BCESTKARMNHZSE-UHFFFAOYSA-N 489.663 4.112 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1F 12709127 AHAWTTYRZDQRDU-UHFFFAOYSA-N 484.572 4.450 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1 12739235 AUDKYQOKZQWCPT-JOCHJYFZSA-N 459.612 4.311 0 40 JIAB Cc1nn(-c2ccc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)cc2)c(C)c1Cl 12816318 SKQUBLLULOWSSG-QFIPXVFZSA-N 456.949 4.085 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031201 SDQKNNXHLQIRAI-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCc3cc(OC)c(OC)c(OC)c3)n2)cc1OC 13041842 NBAJCZDZAJXFGN-UHFFFAOYSA-N 458.536 4.424 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1F 13042264 GLVZVOZDBFKWIW-ROUUACIJSA-N 456.514 4.098 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cc(=O)n3c(C)csc3n2)c1 13095346 VLZCHMWJOFDDPN-UHFFFAOYSA-N 495.582 4.161 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCc1ccccc1CN1CCOCC1 13164698 OUHMPSVLESAPQZ-UHFFFAOYSA-N 482.584 4.310 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 13562572 HHNAKBRVPDXYSG-ZCNNSNEGSA-N 456.656 4.424 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O 13679100 LTMMCBAGFJFDAB-UHFFFAOYSA-N 478.014 4.069 0 40 JIAB CC(C)OC(=O)c1ccc(C[C@@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 13692820 YLRJNFJXZCEWCZ-ILBGXUMGSA-N 465.571 4.101 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(Cl)c(N)cc2OC)cc1 15187236 BJFOLTPFBJQXJL-QHCPKHFHSA-N 493.947 4.474 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)s1 15781338 MCMXKOVHYKZPQE-UHFFFAOYSA-N 466.581 4.138 0 40 JIAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccc(F)cc1 16195558 HXPGRKBPJGULQE-UHFFFAOYSA-N 478.973 4.046 0 40 JIAB COc1cc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc(OC)c1 16841298 RFYMOMIMDHRJBQ-UHFFFAOYSA-N 486.503 4.195 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 18008429 VQMULORKOFPAAS-QFIPXVFZSA-N 471.554 4.177 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 20011810 FEJHQMGWTFFFCQ-UHFFFAOYSA-N 464.921 4.126 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1 20450511 XYKKGIDAEDKMQM-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1 22409610 FRMAGDZARLLGBT-UHFFFAOYSA-N 455.547 4.100 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431368 MPMZSIMPYZMKSC-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1nc(O)c2ccc(Cl)cc2n1 23864913 ADAJMGMTJLZLKH-UHFFFAOYSA-N 481.984 4.122 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610841 GUVKJLKSTGPPTL-UHFFFAOYSA-N 492.041 4.049 0 40 JIAB C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 24877008 RKGYNDPESQEBIN-SANMLTNESA-N 489.553 4.058 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3c(S)nnc3-c3ccc(OC)cc3)n2)cc1 24991867 ABPNIGGSOSPECX-UHFFFAOYSA-N 453.549 4.013 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3ccsc3c2=O)[C@H](C)Cc2cccs2)cc1 26020047 GTQKGORRWXERSN-MRXNPFEDSA-N 453.589 4.188 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccccc2Cl)CC1 33170209 ZEDZAZPUNNTFLC-UHFFFAOYSA-N 469.998 4.196 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 34771763 QBYGWRPKIFJJTC-HNNXBMFYSA-N 488.013 4.111 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C2=O)o1 34799407 CGEGZMYWWIIICY-ZVBGSRNCSA-N 480.498 4.439 0 40 JIAB COc1ccc(CCNC(=O)c2sc(-c3nnn(-c4ccc(C)cc4)c3C)nc2C)cc1OC 38487642 TUVORYTUCKLGNY-UHFFFAOYSA-N 477.590 4.306 0 40 JIAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl 39986047 CTHYMSFFEVVLCS-UHFFFAOYSA-N 481.785 4.313 0 40 JIAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4C)ccc32)c1-c1ccc(Cl)cc1 40395943 VLEWKLHBUSXKEK-UHFFFAOYSA-N 458.909 4.014 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 43746596 PVGIVJHMYWKRAE-AGJVCJGDSA-N 486.616 4.083 0 40 JIAB biogenic Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1 57608101 ZNGPPYBQOKQBSD-XMMPIXPASA-N 483.576 4.358 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3Cc3ccco3)cc2c1 57642894 JGDQYSAIVORXMF-UHFFFAOYSA-N 474.952 4.320 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1)Nc1cccc(F)c1 58160806 STJBHPYRFYIXJX-UHFFFAOYSA-N 464.522 4.092 0 40 JIAB CCC[C@@H]1CCc2nc(NC(=O)CS(=O)(=O)Cc3cccc(Br)c3)sc2C1 60309001 OXGHHXOXAWVQAI-CYBMUJFWSA-N 471.442 4.364 0 40 JIAB O=C(Nc1ccc(Sc2ccccc2Cl)cc1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 62572285 YZKJNKZTNQNNFW-UHFFFAOYSA-N 477.995 4.093 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N1CCN(c2ccc(O)cc2)CC1 62705961 VEIOVCIHGJLBOI-ZDUSSCGKSA-N 483.204 4.066 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1 67318238 WHQHAMIPOQHYAR-GOSISDBHSA-N 465.513 4.299 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1cc(F)ccc1F 67318533 VNHARCRDOQBVAK-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95947504 IVRDZZCTCOTSKW-RDTXWAMCSA-N 482.624 4.196 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(OC)cc2)cc(=O)c1O 96335901 RPTCRJSPERIVIL-SFHVURJKSA-N 472.515 4.056 0 40 JIAB COc1ccc(CN(C(=O)Nc2ccccc2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100166927 MLYULPULNYEQKD-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1cccc(C(F)(F)F)c1 223171882 XCPIREBFIUBKML-UHFFFAOYSA-N 466.456 4.356 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 223392232 VSGINFMQAKAMJT-QFIPXVFZSA-N 477.001 4.458 0 40 JIAB O=C(NCCOc1cccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 223532561 ZVGIQYGVOKOIAT-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2C)c1 223953538 NLMOSBWRSFLCKY-UHFFFAOYSA-N 456.539 4.361 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 224842437 BGXLHGQEWDCLTQ-UHFFFAOYSA-N 469.651 4.167 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225117607 FUTASLDBSZBKMD-MRXNPFEDSA-N 485.990 4.059 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 225155414 DXESTDMWQFBHCH-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 225453976 LIUVBYSLTKYTHB-UHFFFAOYSA-N 452.907 4.340 0 40 JIAB Cc1nc(-c2cccnc2)sc1C(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 225859310 KGSGTXQCPXKSSM-QHCPKHFHSA-N 484.581 4.280 0 40 JIAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225997306 XNJQKGKTIBVDSM-QGZVFWFLSA-N 490.073 4.410 0 40 JIAB O=C(CN1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc(F)c1 257231639 GHPGHONJEIFUFP-JOCHJYFZSA-N 455.357 4.045 0 40 JIAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 257268223 MKTAVTHSCOCZSV-JOCHJYFZSA-N 459.521 4.384 0 40 JIAB COc1ccccc1CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccc(F)cc1)O2 257300938 RWHOESDJOVWJDP-GDLZYMKVSA-N 491.559 4.469 0 40 JIAB NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3)CCCCC2)c1 257336784 YQALXWMDTDALSZ-HSZRJFAPSA-N 469.589 4.390 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260834489 MNZVHLVHFZZUAB-HZPDHXFCSA-N 465.015 4.259 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 260848609 NXOXXYMUULMKBT-CQSZACIVSA-N 458.967 4.394 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1cccc(Cl)c1 408556639 IWPNUWLVUBFQQK-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)cc1)Nc1ccccc1 408671149 YQHZEPABVLHQPY-GZDPPATPSA-N 494.547 4.411 0 40 JIAB C[C@@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21 409127346 HHPBXEJITLAWJY-DTOZUZIGSA-N 462.369 4.129 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccccc1Br 409325741 AMCYJANDTQEPLR-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccc(OCC(=O)Nc5ccccc5)cc4)c(=O)n3c2cc1C 409391939 KJVXSEZGFYOLGM-UCQKPKSFSA-N 455.539 4.091 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCCO2 524731495 ZUDRJHZQWHPGFG-INIZCTEOSA-N 472.449 4.386 0 40 JIAB biogenic C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2C1 639232967 RZELRIONPYOONG-CIJMEZBMSA-N 480.568 4.172 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)COc2ncnc3ccccc23)o1 1848353314 ZNXZJBSXTDAZNQ-QFIPXVFZSA-N 458.518 4.350 0 40 JIAB COc1cc(S(=O)(=O)N(CCC2=CCCCC2)Cc2ccccc2Cl)ccc1-n1cnnn1 934143 YECKSMHSKKCMCP-UHFFFAOYSA-N 488.013 4.406 0 40 JIAB O=C(Nc1ccc(I)cc1C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1 1017537 OKGIUQCTGFOHOO-OAHLLOKOSA-N 484.721 4.106 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2-c2ccc(OC)cc2)s1 2074499 ULPPUJYDVJDOBE-UHFFFAOYSA-N 496.618 4.308 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)cc2)c1C 2248607 OUCLHMCRJNYLMX-UHFFFAOYSA-N 474.383 4.097 0 40 JIAB COC(=O)c1ccc(NC(=S)N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 3130946 MHYVQFCSJHZGDO-MRXNPFEDSA-N 490.796 4.382 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2)CC1 4121789 CXKCQUQKYYNGFI-UHFFFAOYSA-N 489.439 4.025 0 40 JIAB COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1 8437195 CLHCQUDCQDMFRG-FQKMCRJQSA-N 496.588 4.042 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 8586232 SSZOIAVMSLBHAT-AREMUKBSSA-N 498.587 4.361 0 40 JIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601382 RDFAPDAZOPXXDL-IBGZPJMESA-N 453.944 4.251 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccc(Br)cc4)nn23)cc1 8601506 UOBSLJCNZUHWJY-UHFFFAOYSA-N 482.363 4.487 0 40 JIAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)cc(=O)c2cc1C 8612210 VXRNEXRQFQIFGP-OAHLLOKOSA-N 466.559 4.121 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccs2)cc1 8769750 WBYMPLGGFQKTSM-OAQYLSRUSA-N 481.599 4.296 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)sc2nc(Cc3ccccc3)nn12 8834029 MGUCYGCYHKSEAS-QJOMJCCJSA-N 461.550 4.142 0 40 JIAB COCCOc1cc(NC(=O)[C@](C)(O)CSc2ccccc2C(=O)OC)c(Cl)cc1Cl 8873370 ZUCYHBMJOYCXLD-OAQYLSRUSA-N 488.389 4.287 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 8897946 ZMMOXORBDCTIHF-LJQANCHMSA-N 482.631 4.203 0 40 JIAB O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 8970995 RSCGIHZHPVMMAF-LSDHHAIUSA-N 452.868 4.213 0 40 JIAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(C)(C)C)cc3)C2)cc1 9090527 XFPVLFXCJDGDPB-KRWDZBQOSA-N 473.595 4.202 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9120349 JQCJCPIEJIGRLR-UHFFFAOYSA-N 497.613 4.463 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9284410 WIWDCBXJAOJMCG-GOSISDBHSA-N 486.569 4.360 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CN3CCC(CCc4cc(OC)cc(OC)c4)CC3)cc2)CC1 9314386 ZIBIXSDVCFMIEO-UHFFFAOYSA-N 494.680 4.129 0 40 JIAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1 9441948 OQNWMHFWQJTFEP-UHFFFAOYSA-N 470.494 4.174 0 40 JIAB COc1ccc(NC(=O)CCOc2ccccc2OC)cc1NS(=O)(=O)c1ccc(F)cc1 9442743 BXIZJIBHFXBWDW-UHFFFAOYSA-N 474.510 4.051 0 40 JIAB Cc1c(CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 9530934 HBNWOEAXWMZKMK-LJQANCHMSA-N 493.581 4.401 0 40 JIAB C[C@@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(=O)N(C)c1ccccc1 9612687 GEPOBNPQYBREHM-BBKFTCMMSA-N 490.581 4.046 0 40 JIAB CCCCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c2ccccc2c1=O 9646836 WPDRGKDXGPIQHU-UHFFFAOYSA-N 484.622 4.306 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1 9720872 PUUJZEGALOLPPJ-UHFFFAOYSA-N 465.413 4.089 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C1=O 9797801 KJHHMMXMPSSAGG-MUUNZHRXSA-N 455.558 4.463 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 9831975 HELWUVRVNTVPSP-UHFFFAOYSA-N 464.591 4.485 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(Cc2ccco2)Cc2cccs2)cc1 9862883 WYLJTRBTPCRUKG-UHFFFAOYSA-N 461.609 4.284 0 40 JIAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 10540737 PKUIPPHRLNVQGK-UHFFFAOYSA-N 492.085 4.390 0 40 JIAB COc1ccc(O[C@H](C)C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1 11216703 PCFPDNPPISKREM-MRXNPFEDSA-N 450.491 4.371 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCc4ccccc43)c12 11696239 VMGWGEWVCFXJHC-QGZVFWFLSA-N 478.599 4.031 0 40 JIAB CCCCCn1c(CCC(=O)Oc2cccc(Cl)c2)nc2c1c(=O)[nH]c(=O)n2CCCC 12546297 NBMKSJVOHBPNOC-UHFFFAOYSA-N 460.962 4.068 0 40 JIAB Cc1ccc(-c2csc3nc(CN(C)Cc4ccccc4N4CCOCC4)[nH]c(=O)c23)s1 12562258 IXLVIGAGDOYKRL-UHFFFAOYSA-N 466.632 4.490 0 40 JIAB CCN(CC)CCCNC(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(OC)c1 12564187 KDTQEDLURPMNNM-UHFFFAOYSA-N 481.515 4.193 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)COc1ccccc1OC 12564432 WQJJZKWKHNGWOB-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB O=C(Cc1csc(COc2ccc(F)cc2)n1)Nc1cccc(-c2nnnn2C2CC2)c1 12673639 RTFZGWBVPDIZDF-UHFFFAOYSA-N 450.499 4.031 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12729557 FOFLFJYOICGHKR-INIZCTEOSA-N 458.971 4.191 0 40 JIAB O=C(Cc1ccc(Br)cc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 12765012 PSGHJPCNRNRISV-UHFFFAOYSA-N 467.319 4.289 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)Cc2ccco2)cc1 12793336 IQNJRXTXSKZORC-UHFFFAOYSA-N 496.372 4.374 0 40 JIAB Cc1ccccc1NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 12819931 FXLJGMFDHKVAGJ-UHFFFAOYSA-N 459.575 4.299 0 40 JIAB CC(C)[C@@H](C(=O)O)n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1 12907173 NEQFUNTUHOTIQX-KDOFPFPSSA-N 456.593 4.358 0 40 JIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12983754 ZUJMZJVHTHFPGM-UHFFFAOYSA-N 486.420 4.037 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(=O)OCC(=O)C(C)(C)C)n2)cc1 12995194 QYVPSCBSYIQPFB-UHFFFAOYSA-N 465.506 4.089 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21 13032446 BSBMRCPTMVRMGZ-RUZDIDTESA-N 489.576 4.108 0 40 JIAB CCCCN(C(=O)c1ccccc1OCc1ccc(F)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O 13070727 YBKUXLWZQQGBMT-UHFFFAOYSA-N 482.556 4.084 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(-c2nnc3n2CCCCC3)c1 13113168 XEAKTTWJSCXQHK-UHFFFAOYSA-N 458.971 4.127 0 40 JIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 13128813 XNYWDWJCRZOMJZ-UHFFFAOYSA-N 472.976 4.434 0 40 JIAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 13130865 LLMCEYHVHBUFOQ-UHFFFAOYSA-N 487.603 4.311 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 13132230 SMKQDMNWNNWLGR-UHFFFAOYSA-N 482.402 4.186 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)CC1 13164822 QGYCMRTZOYSTFC-UHFFFAOYSA-N 478.599 4.064 0 40 JIAB COc1cc([C@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O 13496455 NJNCGHWMHBYRHY-HSZRJFAPSA-N 491.621 4.024 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)ccc1OCc1ccc(Cl)cc1 13567339 JPSHLIPPYPKFCV-HNNXBMFYSA-N 457.939 4.207 0 40 JIAB COC[C@H](C)n1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nc2ccccc2c1=O 14069074 SSOYHIQYLNRJDB-HOTGVXAUSA-N 451.548 4.320 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 14353526 GWIOTQUNESATKH-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 14358954 PKRBOLLDVFJIKZ-SFHVURJKSA-N 458.605 4.090 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(N)s2)[C@@H]1c1ccc(OC)cc1 14608099 WBSBHJRVMLLINC-LJQANCHMSA-N 466.592 4.347 0 40 JIAB COC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@@H]1c1ccc(OC)cc1 14903941 MXPZMIVDPXMENH-RCZVLFRGSA-N 467.591 4.163 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 16695359 OCSXNOXIDDDVBD-LLVKDONJSA-N 485.311 4.264 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c(=O)n(-c2ccccc2)n1C 18026172 KZLUFXHLLJXGJS-KRWDZBQOSA-N 494.548 4.015 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 20234083 PTIYLIAPXMXJBI-UHFFFAOYSA-N 495.548 4.204 0 40 JIAB Cc1c(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)oc2cc(O)ccc12 20573532 UATSWKHHMYBHPH-UHFFFAOYSA-N 468.553 4.283 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)cc1 21595601 OXBFSXMSCDQFJU-RMKNXTFCSA-N 466.344 4.443 0 40 JIAB C[C@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 22219693 RBXDLUYUBHUERR-KRWDZBQOSA-N 479.558 4.021 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCCc2ccccc2)cc1 22232059 ZVAUXRPIAOEFNA-UHFFFAOYSA-N 472.994 4.044 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276674 WBPLJEZYCGEQGM-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)cc1 22997928 LRPIUMAAKCGODJ-UHFFFAOYSA-N 451.592 4.485 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)(C)C)cc2)Cc2ccco2)cc1 23161207 TXNVYEXJRUBXMG-UHFFFAOYSA-N 483.590 4.365 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3c(C)cccc3C)s2)NC(=O)N[C@H]1c1ccco1 24013943 RTAWHGMWNSFNMG-SFHVURJKSA-N 485.591 4.455 0 40 JIAB COCCCN1C(=O)C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 24192998 RHDHIEGREJMHCC-KRWDZBQOSA-N 456.347 4.157 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1C 24572612 VTUFFYYWRKNBOA-NTEUORMPSA-N 486.572 4.248 0 40 JIAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116654 KGJAWEPERKBHOH-UHFFFAOYSA-N 489.663 4.365 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cccnc3SCc3c(C)noc3C)CC2)cc1 27755011 YDBORRXVWVFPQR-UHFFFAOYSA-N 450.564 4.144 0 40 JIAB COc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1OCCOc1ccccc1Cl 28605508 FEGXPANVLKDBJY-BIRYMOPTSA-N 456.926 4.009 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)c2)cc1F 30029179 YYLFTHAPVVASGA-XMMPIXPASA-N 467.566 4.064 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 30546491 JTQBMXJVJIWCQC-KRWDZBQOSA-N 454.017 4.184 0 40 JIAB C[C@H](CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2n1C(F)F 32863763 KDLXQMAOXZPKKN-QGZVFWFLSA-N 490.576 4.068 0 40 JIAB O=C(NCc1ccccc1)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 33063341 BPLBCKQGOHJYQM-HXUWFJFHSA-N 461.465 4.038 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(C)c(C)c2)CC1 33170173 GKROBLDUAHCQQW-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB CC(=O)Nc1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)cc1 35425277 NNTFEVDFWMTETG-UHFFFAOYSA-N 496.527 4.050 0 40 JIAB COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@H](C)C4=C[C@@H]23)cc1OC 36499332 DFILFLBFZIMCIO-BHSMHFIRSA-N 457.611 4.202 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 44857336 BYXOWVLRYFHFQU-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 57415039 PKKQBXZUQNMBDD-QHCPKHFHSA-N 453.970 4.076 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3Cl)n(Cc3ccc(F)cc3)c(=O)c21 64817363 PVNZQWSRJXVAHM-UHFFFAOYSA-N 499.999 4.171 0 40 JIAB COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c(F)c1 89597893 JAHFSPAQKBTTRY-ZVHZXABRSA-N 488.497 4.388 0 40 JIAB Cc1cc(C)c(NC(=O)CCc2nc(CSc3nnc(-c4cccnc4)o3)no2)c(C)c1 95481961 NIFCXELZHBWQSS-UHFFFAOYSA-N 450.524 4.303 0 40 JIAB CN1CCN(C(=O)C[C@@H](c2ccsc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96114099 FVADBUOEIFFEPE-IBGZPJMESA-N 490.581 4.229 0 40 JIAB biogenic CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103002137 CLHIEJJQODZNSH-OWLPFRGLSA-N 497.570 4.392 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCC2 223214887 SFBWUTBOPVUFMQ-KRWDZBQOSA-N 461.027 4.248 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 223270556 USUUDTXPCSVBNH-XMMPIXPASA-N 450.966 4.495 0 40 JIAB CSc1nnc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)s1 224842066 CXBIRTFVAXNRIU-UHFFFAOYSA-N 462.622 4.095 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)cc1C(=O)N1CCCCCC1 225002713 JLHZEBUPXTYFAD-UHFFFAOYSA-N 489.663 4.062 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 225369104 OJJXVAWCTIMFER-ROUUACIJSA-N 491.426 4.477 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225565125 RHPOPPQCBXVEEZ-LJQANCHMSA-N 458.609 4.314 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C)c(C)c1 225639643 LSVDQNMOASIBPX-KRWDZBQOSA-N 465.000 4.490 0 40 JIAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225863104 YPSGCYTYRDNGHP-OAQYLSRUSA-N 499.460 4.403 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 225930632 ZEQDFPUTHOIKBN-RTBURBONSA-N 468.671 4.444 0 40 JIAB COc1ccc(OCC(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C(C)=O)[C@H]3Cc2ccccc2)cc1 257266099 MBOVLUACKDYXHU-NLMMERCGSA-N 462.590 4.076 0 40 JIAB Cc1ccc(F)cc1NC(=O)CN1CCC2(CC1)CN(S(=O)(=O)Cc1ccccc1)C(C)(C)C2 257286281 PLADUCNNWLFNOW-UHFFFAOYSA-N 487.641 4.169 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCCN3C(=O)c3cncc(-c4cncnc4)c3)n2)cc1 257327848 XDADVXDRDZPMGQ-QHCPKHFHSA-N 468.517 4.415 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408607333 JZDPDFQITLKRFN-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 408613299 WEDCHJWDBCQTKU-UHFFFAOYSA-N 498.557 4.160 0 40 JIAB Cc1cccc(N2CCN(C(=O)CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)CC2)c1C 408626165 ZUNFONUHPOUGGZ-UHFFFAOYSA-N 487.641 4.115 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667032 IVUCUYRIYCFQJN-NSHDSACASA-N 471.724 4.190 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408694246 HEOCQIGYYLRQBG-INIZCTEOSA-N 466.003 4.053 0 40 JIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 408694577 KCMDJGUKNJEWRO-JOCHJYFZSA-N 470.547 4.301 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408695208 NLPMPFSONBRIGC-UHFFFAOYSA-N 466.003 4.055 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@@H]1c1ccc(F)cc1 408808422 ITFCDQFZQBRSBE-CVMWMZFYSA-N 498.579 4.383 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCc1ccccc1Cl 409354938 AVBAFXLEQUQWOD-UHFFFAOYSA-N 471.406 4.300 0 40 JIAB COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc2c1OCCO2 524729192 ICJUXUOAVLFWQZ-XMMPIXPASA-N 487.556 4.277 0 40 JIAB biogenic C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(C(=O)N(C)Cc3ccccc3)c(OCC(=O)O)cc1OC2(C)C 585274488 YVSKLHKTHCRFCL-MYRUOYEDSA-N 453.535 4.449 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)COc2ccccc2)Cc2ccccc21 643581550 UBTDJNNLCYEPCM-UHFFFAOYSA-N 486.616 4.138 0 40 JIAB CCOc1ccc(I)c(/C=C2\C(=O)N(C)C(=S)N2c2ccccc2)c1 679291 DSHMFHCMBZXHPP-SFQUDFHCSA-N 464.328 4.294 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1 793200 USQHXSYEPPEWKN-OXQOHEQNSA-N 474.439 4.211 0 40 JIAB COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NS(=O)(=O)c1ccc(Cl)cc1 796483 JOPBHKFOPBNFEH-UHFFFAOYSA-N 455.923 4.063 0 40 JIAB COC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2F)c1C 871509 BCVUZNPHVNILNN-UHFFFAOYSA-N 456.495 4.424 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913925 CHGZHNDDZOWAKA-UHFFFAOYSA-N 490.581 4.057 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CNc2cc(Cl)ccc2Cl)n1C 976308 OZQMFWCUVZWMNA-UHFFFAOYSA-N 452.367 4.473 0 40 JIAB O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N(Cc1ccc(F)cc1)c1ccccc1 1328790 LZMWKHMCXZOKLD-UHFFFAOYSA-N 474.521 4.327 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2CC)s1 2074253 VUTXHXACKCWJMH-UHFFFAOYSA-N 452.009 4.017 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)c1 2107728 QKXPHLCBMWYFHQ-BKMJKUGQSA-N 481.508 4.431 0 40 JIAB biogenic Nc1c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc2n1Cc1ccc(F)cc1 2247685 MKXGVOVLNGQWPX-UHFFFAOYSA-N 450.470 4.326 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1 2630497 LKHVOHBZOWOUJV-UHFFFAOYSA-N 499.570 4.066 0 40 JIAB O=C(COc1ccc(Cl)cc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 3278717 VUXPZAZNGPPZFR-GZTJUZNOSA-N 451.331 4.225 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 3336539 VPWPEIBAUFTQPP-NRFANRHFSA-N 480.542 4.042 0 40 JIAB CN(CC(=O)Nc1cccc(I)c1)CC(=O)Nc1ccc(Cl)c(Cl)c1 3343004 REODTGSARCEWDX-UHFFFAOYSA-N 492.144 4.107 0 40 JIAB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 3381506 OAYRACLDVCRSAU-HNNXBMFYSA-N 491.491 4.263 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)[C@@H]3CS[C@]4(c5ccc(F)cc5)CCC(=O)N34)c[nH]c12 3390531 NDFHQNJUSGXMOP-CPJSRVTESA-N 466.534 4.186 0 40 JIAB COc1ccc(NC2=C(OC(=O)c3ccc(N(C)C)cc3)C(=O)N(c3ccc(C)cc3)C2=O)cc1 3445742 CBCGUMPPUWFNPP-UHFFFAOYSA-N 471.513 4.124 0 40 JIAB O=C(c1ccncc1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 4237441 KWJDGQLDPIGLCF-MAUKXSAKSA-N 455.436 4.068 0 40 JIAB biogenic,in-vitro CC[C@@]1(c2ccc(C)cc2)NC(=O)N(Cc2nc3ccccc3c(=O)n2-c2cccc(C)c2)C1=O 8727542 OKXDNAQKIZIMBT-NDEPHWFRSA-N 466.541 4.360 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc4ccccc4c3)C2=O)cc1 8966191 GECUPYLHTKZCPX-UHFFFAOYSA-N 495.535 4.291 0 40 JIAB COc1ccc(CN2C(=S)N(C3CCCCC3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 9076083 PFWOBEXWGAVQOD-JOCHJYFZSA-N 451.592 4.354 0 40 JIAB COc1cc(OC)cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 9223714 SIMFUCANYKGVDX-IZZNHLLZSA-N 496.567 4.389 0 40 JIAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C(C)C)C(C)C)nnc23)c(C)c1 9442832 BCTCRFPDOLLTJY-UHFFFAOYSA-N 463.607 4.388 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1ccc(C(F)(F)F)cc1 9493610 NZUIZWPCLBBXFY-UHFFFAOYSA-N 483.556 4.259 0 40 JIAB CCn1nc(C(=O)OCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)c2ccccc2c1=O 9612614 PSIHCMDGWNNZJL-UHFFFAOYSA-N 454.697 4.172 0 40 JIAB Cc1nnc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1C1CCCCC1 9619971 NODKINZJUVPNOH-INIZCTEOSA-N 454.600 4.009 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)c1 9664113 AJMZBVAOXSTYCT-UHFFFAOYSA-N 492.903 4.185 0 40 JIAB COc1ccc(-c2noc(CN(C)C(=O)c3cc(Br)ccc3Cl)n2)cc1OC 9667395 TUXAHSHCTJNKCH-UHFFFAOYSA-N 466.719 4.442 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(OC)cc1 9855968 ZORSFUAPPVVBPK-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n(-c2ccccc2)n1 9883223 MISWOGDAHOIQOZ-UHFFFAOYSA-N 468.513 4.253 0 40 JIAB CCCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21 9948522 WTAUNJDOZZJNEE-DEOSSOPVSA-N 488.378 4.216 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 12488791 JWQYEXKWCQPCKH-QHCPKHFHSA-N 478.618 4.261 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1sccc1C(N)=O 12567552 MCAXOBYJZOZNTN-NSHDSACASA-N 452.565 4.041 0 40 JIAB C[C@@H](Sc1ncnc2cc(-c3ccc(Br)cc3)sc12)C(=O)N1CCNC1=O 12568605 RNRKISUKBTUGAZ-SNVBAGLBSA-N 463.382 4.153 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCCn1ccc2ccccc21 12587823 OPIGJJQPOWKSAB-RUZDIDTESA-N 463.603 4.304 0 40 JIAB CCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1ccc(C)cc1C)[C@H]1CCS(=O)(=O)C1 12601510 NZALLOLPXMUYLI-NRFANRHFSA-N 483.659 4.284 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1-c1nc2ccccc2s1 12681032 HDZPBIVGLUBBLF-SANMLTNESA-N 484.537 4.132 0 40 JIAB Cc1cccc(OCCn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)c1 12913366 KFGKJOBMRMXFPH-UHFFFAOYSA-N 467.616 4.406 0 40 JIAB COc1ccc(-c2nc3c4ccccc4n(C[C@@H](O)COc4cccc5ccccc45)c(=O)n3n2)cc1 12950498 ILVUNDDAAJAYGZ-OAQYLSRUSA-N 492.535 4.313 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 13141487 VKVBMXOKPNCXJP-UHFFFAOYSA-N 476.558 4.051 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(C(=O)c2cccs2)CC1 13164636 WABJXVKUQZUFJK-UHFFFAOYSA-N 486.597 4.267 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495765 OOLQURQGDKIDKL-REWPJTCUSA-N 478.622 4.217 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2C)o1 13506652 AKRDWZDXCBKONX-VWLOTQADSA-N 477.561 4.361 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1I 14155131 HUQIRAFIHMRBPQ-UHFFFAOYSA-N 497.807 4.165 0 40 JIAB COc1ccc([C@@H](CNC(=O)COC(=O)c2c(-c3ccccc3)noc2C)N2CCCCC2)cc1 14246959 DBOMMYLSMOWMPL-HSZRJFAPSA-N 477.561 4.159 0 40 JIAB CC(C)c1nnc(SCC(=O)N(C)CCOc2ccc(Br)cc2)n1Cc1ccco1 14249652 BXQKVIZGTFMLPD-UHFFFAOYSA-N 493.427 4.435 0 40 JIAB CCOC(=O)c1sc2nc([C@@H](C)N(C)CCOc3ccc(Br)cc3)[nH]c(=O)c2c1C 16050975 ZYTPHHFPOVBXIU-CYBMUJFWSA-N 494.411 4.304 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 20018272 HKOOMULQUSTUDJ-SFHVURJKSA-N 482.602 4.135 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3cc(C)ccc3C)cc2)c(OC)c1 20451462 JSWOZIKTMBHDEX-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)c1cccc(Cl)c1 20491378 MLUDARWHKWVIAF-UHFFFAOYSA-N 495.004 4.422 0 40 JIAB Cc1[nH]nc(-c2ccc(OCCN3CCOCC3)cc2O)c1-c1ccc(Br)cc1 20621833 KHINFAADKCFNPX-UHFFFAOYSA-N 458.356 4.231 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(SC)c2)cc1 22271629 GLYAARDANQEPOD-HSZRJFAPSA-N 470.616 4.336 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 22428044 KRFSWPQQIYGQBU-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1C 22536765 CEIABKOLRBRYMZ-OAQYLSRUSA-N 466.603 4.347 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccccc3)cc2)CC1 22708495 JZKOABYIJJVFMR-UHFFFAOYSA-N 472.614 4.013 0 40 JIAB COC(=O)C1=C(C)N[C@H]2S/C(=C\c3cccc(O)c3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22756330 IFYLWMLOHGCQSC-KSMVKLGHSA-N 496.585 4.179 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)Cc2ccco2)cc1 23053442 LJEJZBJJFQUGQH-UHFFFAOYSA-N 495.645 4.081 0 40 JIAB CCN(CCNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1cccc(C)c1 24060804 PUZUYCKQUDJERZ-UHFFFAOYSA-N 455.555 4.191 0 40 JIAB C[C@@H](OCCCNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 25967967 YGPFUPOMEJACAU-GOSISDBHSA-N 498.567 4.390 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)Cn3cnc4c(oc5ccccc54)c3=O)CC2)cc1 26511150 GHCMZJQQYFVNCT-UHFFFAOYSA-N 459.546 4.413 0 40 JIAB CCCCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1OCC 27023052 FJNUCWHTEXPRNF-JJIBRWJFSA-N 476.598 4.141 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 27393329 LYPLEUWARGQMNB-JOCHJYFZSA-N 470.525 4.351 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)c2)cc1F 30029180 YYLFTHAPVVASGA-DEOSSOPVSA-N 467.566 4.064 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc3ccccc3c2)CC1 32127019 VRFYNVZVQQKKOQ-UHFFFAOYSA-N 460.603 4.271 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C1/C(=O)N(CC(=O)O)C(=O)c2ccccc21 32741441 PDOPMBBMQAXPJJ-HZHRSRAPSA-N 479.492 4.156 0 40 JIAB CCc1ccccc1NC(=O)CSc1nccc(N2CCN(c3ccc(F)cc3)CC2)n1 33309975 JHEBNQAVRUOGJT-UHFFFAOYSA-N 451.571 4.236 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]2[C@H]2CCCN21 35851701 PDLCOTZAEQZHFB-SYSFZUQMSA-N 470.356 4.041 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 36397518 FDFHTMPIZRBRSV-UHFFFAOYSA-N 456.589 4.139 0 40 JIAB O=C(CSc1nnc(O)c2cc(-c3cccs3)nn12)Nc1ccccc1Br 38653871 VTPKEYIOFCRVBC-UHFFFAOYSA-N 462.354 4.052 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 64165586 NQBXAZUVKPFFEI-NNSISHGFSA-N 471.985 4.476 0 40 JIAB CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc1 71326268 HYZHRJLRGOJCAL-UHFFFAOYSA-N 454.518 4.466 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccccc3c3nc(-c4cccs4)nn23)c1 89470052 IHLNWLRMWRMCHI-UHFFFAOYSA-N 461.572 4.423 0 40 JIAB Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)c3cc(C)n(CCc4ccccc4)c3C)CC2=O)cc1 89632308 XJXGOVBSXUBSKB-VWLOTQADSA-N 472.585 4.431 0 40 JIAB O=C(Nc1cc(NS(=O)(=O)c2cccs2)cc(-c2csc(=O)[nH]2)c1)c1cccs1 95605239 NYMSTPKLCDJANI-UHFFFAOYSA-N 463.587 4.280 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc4ccccc4c3)OC2=O)ccc1O[C@@H](C)C(=O)N(C)C 96635079 ZZYJYBZGWHRBNC-NIZGNDASSA-N 458.514 4.439 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)c1 107710519 JMPKHDBZDFVFII-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 216254089 NVWIJZJUPQOSJX-FQEVSTJZSA-N 452.532 4.189 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 222556381 XLADWLXPTBJSNP-XMSQKQJNSA-N 452.576 4.127 0 40 JIAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223003319 XOWPHZOYHBCNCT-OAQYLSRUSA-N 499.460 4.403 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(OC)cc1 223179216 CTDQTXAOIWNLPU-SANMLTNESA-N 460.574 4.159 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 223495335 TYPCETMPIGKBBW-UHFFFAOYSA-N 492.519 4.404 0 40 JIAB C[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223561651 YJWOZGHTXXKNKZ-MRXNPFEDSA-N 480.508 4.208 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223822837 PFIZAMUVNJLFKD-FQEVSTJZSA-N 470.994 4.342 0 40 JIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224080666 PLSJZTPWOPWBKT-GOSISDBHSA-N 461.400 4.041 0 40 JIAB O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224210238 XLRHCSQPLKHDAY-MRXNPFEDSA-N 473.397 4.033 0 40 JIAB CCc1ccc(CC)c(CNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 224271611 IGIPPPIJQVAILR-UHFFFAOYSA-N 465.000 4.047 0 40 JIAB COc1ccc2cc(S(=O)(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)ccc2c1 224683118 KDFYMFPVHZQHJQ-UHFFFAOYSA-N 474.604 4.214 0 40 JIAB Cc1ccc(OC[C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C 224920122 QHIXWDQANZZTLB-SFHVURJKSA-N 467.031 4.395 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 224924506 NYCRXKGMRLKNHR-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 224994238 QXWZBRVKRPFYPE-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 225223272 UPTHRVUAPJRJQZ-IZZNHLLZSA-N 499.596 4.340 0 40 JIAB COc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1 225511880 NVYSVRWDFSTQNA-CLJLJLNGSA-N 483.597 4.492 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc21 225690370 HGICVVGDWDKTIF-INIZCTEOSA-N 481.599 4.375 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3nc(-c4ccccc4)no3)cc2)S(C)(=O)=O)c1 225868883 PXRYMBJRVRXWGM-UHFFFAOYSA-N 490.585 4.250 0 40 JIAB S=C(NCc1ccco1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225912921 QNUGJVZXBJFNEF-UHFFFAOYSA-N 475.603 4.060 0 40 JIAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(C)cc1 226731855 XNKGFLZXLXPLSX-TVYALGDOSA-N 479.573 4.355 0 40 JIAB CN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1 257262093 LKABDOPVAMSZDQ-FQEVSTJZSA-N 466.973 4.015 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 408610499 RLIHTZOUAOPXFY-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1ccc(Br)cc1 408613892 WWSRFYCYECBYOA-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB O=C(NC1CCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408615303 OONQBWQFEBARFV-OAHLLOKOSA-N 470.367 4.113 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@@H]2C1 408653269 FKIWRDXNDLQIFR-URZJWIJPSA-N 478.932 4.144 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1 408671155 YQHZEPABVLHQPY-PCZSWYTASA-N 494.547 4.411 0 40 JIAB Cc1c(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1=O 408896147 PJZKOGQRVFJNCM-UHFFFAOYSA-N 457.555 4.244 0 40 JIAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1 409036665 LFZCNLRJXUQWEG-YJADQXIJSA-N 497.016 4.239 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c(OC)c1 409054768 NSGALDXXKJIWMP-UHFFFAOYSA-N 482.602 4.459 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)ccc1Cl 409263637 LUFRRPCLYRJRMM-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409355774 DQGSODDHVCBLLU-CQSZACIVSA-N 473.986 4.182 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OCC)n2C)c1 409357845 KIFLSIGLLOBXRP-UHFFFAOYSA-N 498.605 4.399 0 40 JIAB Cc1cncnc1N1CCC2(CC[C@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)OC2)CC1 585101092 CLBONAATFSJQLR-OAQYLSRUSA-N 455.002 4.052 0 40 JIAB Brc1cc(I)cc(I)c1Br 642882494 CWOMKNMTBUMKKB-UHFFFAOYSA-N 487.698 4.421 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4ccc5ccccc5c4)CC3)CO2)O1 643550233 ACISIQAHWCPGHK-NLJOTIRTSA-N 467.606 4.325 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1 624923 BLPUIYZPEKHSIE-UHFFFAOYSA-N 461.547 4.411 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372846 GNITXKNBECJNFZ-UHFFFAOYSA-N 468.536 4.213 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1917068 SLKWZOGOFYBHQP-NRFANRHFSA-N 450.535 4.004 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2107253 IIWCHMHOHWWUJO-LVXARBLLSA-N 491.588 4.069 0 40 JIAB biogenic CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccsc3)c2=O)=N1 2183740 SSTIKFREZBPLRI-WLJFKGHSSA-N 475.570 4.075 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CC(C)(C)OC3 2239078 VCLGDAXOHSKEPA-UHFFFAOYSA-N 453.593 4.484 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 2652414 VQSHZRBERVIJRT-SHACYNPGSA-N 487.553 4.170 0 40 JIAB O=S(=O)(c1ccccc1)N1CCC(c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)CC1 2732580 VSKDIJXSGXKAIU-UHFFFAOYSA-N 480.619 4.095 0 40 JIAB COc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1Cl 3221573 HQXBTHUCWZWNKD-JOCHJYFZSA-N 470.978 4.411 0 40 JIAB CCOc1ccc(-n2c(COc3ccc(Br)cc3)nnc2SCC(=O)N(C)C)cc1 3356326 ZOQDKALBJJJFMC-UHFFFAOYSA-N 491.411 4.188 0 40 JIAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1 3360467 KDKQEFIXDHERGV-UHFFFAOYSA-N 458.967 4.146 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 6193299 WNUJEDKJPUOUSI-UHFFFAOYSA-N 450.652 4.363 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3c(C)cccc3C)s2)cc1OC 8601165 JVGPVZCCNYELJL-UHFFFAOYSA-N 453.564 4.050 0 40 JIAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3cccc(C)c3)oc3ccccc23)n1 8611974 KYWPUANQGSPEFP-UHFFFAOYSA-N 498.948 4.483 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c1 8725441 CNMVYRIIWLWXQF-NRFANRHFSA-N 480.590 4.145 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2 8910207 MIRTVGINPDYFHY-UHFFFAOYSA-N 480.373 4.404 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1C 9200784 JGPPXELOLAELMA-OAQYLSRUSA-N 488.613 4.459 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc(C(=O)OCC)c1 9283316 GXEPACSWJBSJEW-UHFFFAOYSA-N 494.529 4.302 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2s1 9284861 HYASDLHLHICIGR-UHFFFAOYSA-N 469.544 4.121 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 9378835 FXLHHLWLTVKFKD-IERDGZPVSA-N 469.586 4.449 0 40 JIAB CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2CCCOC(C)C 9431945 WIXIHGGPEYGJAT-MUUNZHRXSA-N 474.557 4.291 0 40 JIAB CSc1nnc(CCCNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1C1CCCC1 9467914 MOMYXTWHXLVGEC-UHFFFAOYSA-N 499.662 4.279 0 40 JIAB O=C(Oc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1)N1CCOCC1 9517225 ZVBYHQYITZCDOP-UHFFFAOYSA-N 498.285 4.160 0 40 JIAB biogenic CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)cc1 9529567 LITXZYMCOWRDTA-UHFFFAOYSA-N 450.564 4.383 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccc(N2CCCCCC2)cc1 9593820 YAQDNKXQXAVTPO-UHFFFAOYSA-N 450.583 4.062 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CC[C@@H]2CCCC[C@@H]2C1 9595971 MXWVCUDTXKKRKC-AZUAARDMSA-N 470.591 4.301 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Br)cc1 9632725 ZCUSKBFKXNOPTF-UHFFFAOYSA-N 480.380 4.054 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)c1 9739069 UUKACHCBZYMTPE-UHFFFAOYSA-N 480.420 4.162 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nc2ccc(Br)cc2c1=O 9984355 KPHIOAHLLPCHEE-UHFFFAOYSA-N 472.286 4.327 0 40 JIAB NC(=O)[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(F)cc1 10432960 XEZKYHXMEWJCAL-SFTDATJTSA-N 462.506 4.238 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccccc3)=NN2C(=O)CNCCO)cc1 10435181 ZXIURWMHTJULOB-HHHXNRCGSA-N 479.584 4.107 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 10861870 IBXDCBGIUKJVQY-UHFFFAOYSA-N 491.638 4.396 0 40 JIAB O=c1oc2ccccc2n1CCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 12847520 VYAAHSSHXRABDD-UHFFFAOYSA-N 472.526 4.422 0 40 JIAB O=C([C@@H]1CN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)c2ccccc2O1)N1CCCCC1 12907166 FURRAZBAEWNLDZ-VWLOTQADSA-N 456.546 4.170 0 40 JIAB CC(C)CN(C(=O)C1CCC(C(C)(C)C)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12923467 OWDIEGMRILXQGN-UHFFFAOYSA-N 454.615 4.009 0 40 JIAB CCOc1ccc(NC(=O)CN[C@@H](C)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 12936197 JHRQLEFDQBTZKL-IBGZPJMESA-N 481.618 4.312 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)c3ccc(F)c(F)c3)ccc2Cl)C1 12950685 OWNNESSXCAEDIE-KBPBESRZSA-N 485.936 4.467 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccncc1 13031224 MJQQPXDSDJTSGY-MHZLTWQESA-N 484.604 4.326 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)nc1 13041129 KFVHZHBGQBUINF-UHFFFAOYSA-N 456.999 4.277 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 13065572 OIOSMSUVZYWAJY-UHFFFAOYSA-N 476.556 4.046 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)Nc1ccc2c(c1)CCC2 13126558 UBGJHYFXJGMUEX-GOSISDBHSA-N 495.624 4.024 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1C[C@H]1COc2ccccc2O1 13150565 MOQVYXPINMSNAX-KRWDZBQOSA-N 464.547 4.308 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 13506521 FLRCCUXLBHKTPB-VWLOTQADSA-N 490.629 4.405 0 40 JIAB O=C(N/C(=C\c1ccc(-c2ccc(Br)cc2)o1)C(=O)N1CCOCC1)c1ccccc1 13552359 MOSHGNDZWMFIQR-PGMHBOJBSA-N 481.346 4.339 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]42)cc1 14945315 LCRTZITZJGNXKP-KFUHUQEASA-N 485.323 4.093 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499539 HOSUVFGTXUUVGW-VWLOTQADSA-N 491.684 4.316 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 19932262 CAIKWVKLNZKJQY-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COC(=O)[C@H](N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc(OC)c1 20130617 QKZARSOBQATHQV-DNQXCXABSA-N 468.981 4.434 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20235202 NPCAPENYKODQFB-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCCS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 20443525 BRFIIVHQAOKZPQ-UHFFFAOYSA-N 488.356 4.260 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 20456153 DDSAGYUIADCNJA-CYBMUJFWSA-N 478.920 4.401 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2)n1 20458560 OKQCNTFWJYEAFV-KRWDZBQOSA-N 462.531 4.145 0 40 JIAB C[C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1 22188631 WNELGIWXOBJOAK-OAQYLSRUSA-N 490.673 4.424 0 40 JIAB COc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 23128236 WCCFRRJURMJHKN-SFHVURJKSA-N 476.558 4.027 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@H](O)COCc1ccc3c(c1)OCO3)CC2 25661245 UMLPUBLNBXHPFF-AFMDSPMNSA-N 483.586 4.019 0 40 JIAB O=C(COc1ccccc1Cl)Nc1nc(-c2ccc(I)o2)ns1 32593358 XTLPYQGAQVKSOU-UHFFFAOYSA-N 461.668 4.074 0 40 JIAB CC[C@@H](OC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)C(=O)Nc1cc(C)on1 32837588 KIMXALMRSGYHNG-NVXWUHKLSA-N 456.326 4.005 0 40 JIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 32907437 GEDDZVQKUMBMQI-UHFFFAOYSA-N 469.954 4.327 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2)c1 34864695 FVWQVLPTRPQNCB-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@H]2Nc1ccc2c(c1)nc(Cn1cccn1)n2CC(C)C 40267098 ORIPYAYZRVUNIS-XMMPIXPASA-N 461.522 4.235 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(F)cc3c2=O)cc1 49421494 YUSPUZKZUNYILN-UHFFFAOYSA-N 480.517 4.011 0 40 JIAB O=S(=O)(NC[C@@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)ccc1Br 62621012 TYEIDDQFORDMNC-LBPRGKRZSA-N 492.208 4.156 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccc(OC)cc2)cc1 64817219 WZODQULULJCGKH-UHFFFAOYSA-N 491.617 4.271 0 40 JIAB C=C1c2ccccc2C(=O)N1CCC(=O)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 70036467 MCHSUQFVZCYARA-NRFANRHFSA-N 471.479 4.002 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(Cl)cc4Cl)[C@H]23)cc1 100204928 LCRTZITZJGNXKP-YMLZRJAISA-N 485.323 4.093 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 102212443 FUQMSFDUKMSWOU-XLAORIBOSA-N 489.617 4.320 0 40 JIAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Oc2ccccc2)cc1 139110171 IMHHRTJWRCLGBM-GHTZIAJQSA-N 487.560 4.396 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 224087852 PXYKEFKPUKMOOR-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1 224256965 JMNADBFSESPJGW-LJQANCHMSA-N 450.988 4.305 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(=O)N1CCCCCC1 224327960 BMVGLHHDTVDGIL-UHFFFAOYSA-N 476.664 4.399 0 40 JIAB COc1ccccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 224571661 OWCVNIMTJCMOCZ-UHFFFAOYSA-N 480.571 4.048 0 40 JIAB CC(C)Oc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 224580333 WLAJAMBRWVHRNI-UHFFFAOYSA-N 495.026 4.142 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224929839 BRBAFYWBSVPFFB-AWEZNQCLSA-N 456.395 4.387 0 40 JIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225391895 RWOOGPDLQKOUQA-YADHBBJMSA-N 469.636 4.068 0 40 JIAB NC(=O)/C=C/c1ccc(OCc2cccc(Br)c2)c(I)c1 226334674 JCDWCAQWWAYJCD-FNORWQNLSA-N 458.093 4.131 0 40 JIAB COCCOc1cc(CN(CCOC)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC 257222018 DROFEBGLNNSBJV-QHCPKHFHSA-N 492.616 4.338 0 40 JIAB C[C@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)O1 257279383 OGIAZUKEJUGGFF-HHHXNRCGSA-N 458.562 4.195 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2C)cc1C 408526242 AEOPQNYZWLAJDI-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB Cc1ccc2nsnc2c1NC(=S)NC(=O)c1cc(I)ccc1Cl 408576173 VMOQXOWEJNFGEN-UHFFFAOYSA-N 488.763 4.385 0 40 JIAB Cc1ccccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)Nc1ccc2c(c1)OCO2 408603253 FZDJFUHGYSKPNF-UHFFFAOYSA-N 490.903 4.293 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN1c2ccc(Cl)cc2-c2ccccc2S1(=O)=O 408626092 LRKBXPNIWAHASY-UHFFFAOYSA-N 470.934 4.331 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)cc1Cl 408653707 AKYZLCBTAMNFEH-JSNMRZPZSA-N 468.937 4.370 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]21 408671320 ZCRPPIAEHJMBGM-ZEPOWFQYSA-N 499.350 4.491 0 40 JIAB CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 408832581 UTGWUCPEKHRHET-XSZPGNIMSA-N 484.602 4.306 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccccc3F)c(OC)c2)N2NC=NC2=N1 409176500 PLBQMYOAXLAITO-HSZRJFAPSA-N 466.513 4.290 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409349597 VRRSCFYHXHAQJR-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(OC)c1O 409365281 YFRHASVWRLCKNY-UDWIEESQSA-N 464.499 4.238 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)CC3CC3)CCO2)ccc1Cl 585285512 LABFWGIJYHAOII-MHZLTWQESA-N 485.024 4.474 0 40 JIAB COCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643571934 RZHPCDPKSYXJLY-UHFFFAOYSA-N 484.040 4.354 0 40 JIAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC(C)C)CCOCCO2 643580787 UVMKCSAWJXHXQT-NDEPHWFRSA-N 493.692 4.359 0 40 JIAB CCc1nccn1CCCOc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OC 2037928523 FZMWKDOBSXMFOW-MUUNZHRXSA-N 479.621 4.329 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1OC 816889 YGQZCUVGCQFMJC-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2C[C@@H]2CCCO2)cc1Cl 923664 WIDXDYHZVKLCIT-SFHVURJKSA-N 464.035 4.136 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3cccc4nsnc34)cc2c1 924949 LZSGZYPMUPSZAK-UHFFFAOYSA-N 468.604 4.365 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)cc2c1 927976 FQMGPPGWOUPEJY-UHFFFAOYSA-N 473.581 4.016 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1 1372260 MBXCRUAQYPPGKK-UHFFFAOYSA-N 451.577 4.460 0 40 JIAB Cc1nn(-c2nc3ccccc3c(=O)n2OCCCc2ccccc2)c2c1C(=O)CC(C)(C)C2 2226190 JDAGHFHZMFABBZ-UHFFFAOYSA-N 456.546 4.107 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2291392 LSFWUWJIDOQSPJ-UHFFFAOYSA-N 465.557 4.391 0 40 JIAB O=C1OC(c2ccc(I)cc2)=N/C1=C/c1ccccc1Br 2771424 QELZEFYELHLBKS-NTEUORMPSA-N 454.061 4.398 0 40 JIAB Nc1c(I)cc(I)cc1C(=O)Nc1ccccc1Cl 4014113 XPJZMKCCWBZWST-UHFFFAOYSA-N 498.489 4.384 0 40 JIAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)c(F)c1F 6141692 KRLUAIMOONYHCG-LLVKDONJSA-N 484.477 4.150 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2)n1 6577480 KWXSZJDIOJJFTJ-UHFFFAOYSA-N 494.627 4.188 0 40 JIAB aggregator COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 8739457 FXFFZFRMQMZOEJ-QYOOZWMWSA-N 479.536 4.074 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)n1 8824677 JCYHBEOKNIWKNJ-UHFFFAOYSA-N 468.622 4.097 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)CC1 8831663 UAEHQXQITSZCCC-UHFFFAOYSA-N 458.587 4.149 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)n1-c1ccccc1 8897604 WJOWWAGVZPEFFB-UHFFFAOYSA-N 471.586 4.279 0 40 JIAB COc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[C@H]2CCS(=O)(=O)C2)cc1 9303203 SGBSGQSGKWOMQQ-QFIPXVFZSA-N 480.586 4.059 0 40 JIAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9340881 YZLBMWPUQDXTTQ-INIZCTEOSA-N 483.929 4.137 0 40 JIAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9368439 UNULYGBYFBBFSM-UHFFFAOYSA-N 453.589 4.021 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(F)c(F)c3)scc12 9381327 UIVGZFUCNOCBSN-UHFFFAOYSA-N 455.442 4.154 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1ccccc1Br 9455070 OJQMTOSYGZJDFV-HNNXBMFYSA-N 451.386 4.033 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1 9492897 CVDQABYWWIOEAV-HZPDHXFCSA-N 489.981 4.414 0 40 JIAB O=C(Oc1ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc2c1)N1CCOCC1 9517224 MUOQHZCJHHIDQC-UHFFFAOYSA-N 453.834 4.051 0 40 JIAB biogenic COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Cc2ccccc2)CC1 9544364 DYKBUANQLHZXSB-UHFFFAOYSA-N 492.597 4.103 0 40 JIAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1 9672657 SHAXGSFACQPUML-UHFFFAOYSA-N 460.500 4.298 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 9708661 VHFSUCOCNQUNHX-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1 9725697 MFIGLUHMVJRKLZ-UHFFFAOYSA-N 458.923 4.189 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c1 9779614 CLBICEWXIZOOBH-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CCN(CC)C(=O)[C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1 9790878 CJKXRWHTQFAUGW-KRWDZBQOSA-N 451.474 4.263 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1 9792275 FRPMHVFOJNCPJO-HNNXBMFYSA-N 497.602 4.001 0 40 JIAB CCCN1CCN(c2nc(Cc3ccc(OC)c(OC)c3)nc3sc4c(c23)CCC4)CC1 9812838 GQTYOWVLYZTOQT-UHFFFAOYSA-N 452.624 4.320 0 40 JIAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(Cl)cc1 9856796 SZXOOASUCSTGGD-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1C 9974096 GGLRRKFRZQLGFS-CQSZACIVSA-N 457.379 4.350 0 40 JIAB Cc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 10111140 FIKLYYMQLAOAMY-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB CCCCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)ccc1c23 10187028 GGFSQIPISWSKIT-FQEVSTJZSA-N 483.615 4.453 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187161 FZISNDJFSVFVER-CQSZACIVSA-N 453.998 4.317 0 40 JIAB Nc1nc(SCc2ccc(C(F)(F)F)cc2)[nH]c(=O)c1NC(=O)c1ccc(Br)o1 10243526 XXPSCOHDHFNADA-UHFFFAOYSA-N 489.273 4.271 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 10449113 OUDMFUVNHNMHIP-UHFFFAOYSA-N 470.978 4.442 0 40 JIAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11914667 NLRPRJOVAVRSFP-IBGZPJMESA-N 474.966 4.223 0 40 JIAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1nc2ccccc2s1 12342188 XAKITNZVLPVIML-UHFFFAOYSA-N 494.642 4.330 0 40 JIAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12390753 RXFNLBSMJQJYDH-UHFFFAOYSA-N 468.395 4.450 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NCCC(C)C)c3cccs3)n2)o1 12480079 FMTUIKCYIFUTSC-QHCPKHFHSA-N 492.605 4.240 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3ccc(NC(=O)C(C)(C)C)cc3)nnc2N2CCOCC2)cc1 12545236 JFDVQHBOTNSKBT-UHFFFAOYSA-N 493.633 4.372 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCc3nc(-c4ccccc4)no3)c2)cc1 12561013 ZOXAKWZCQHOJIA-UHFFFAOYSA-N 478.530 4.117 0 40 JIAB C[C@H]1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C[C@@H](C)O1 12586475 GKSCLKVRPYCUOJ-CALCHBBNSA-N 456.999 4.375 0 40 JIAB CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(C)sc3C)nc3onc(C)c23)cc1 12851348 PRCBUNCINNILSJ-UHFFFAOYSA-N 456.549 4.037 0 40 JIAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 12895424 AWFLBSWDMNJRHB-HSZRJFAPSA-N 469.994 4.290 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)sc2c1CC[C@H](C)C2 12944047 PAQJHXUIYQVKLK-LSDHHAIUSA-N 496.585 4.384 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(CC)CC(=O)Nc2cc(Cl)ccc2Cl)cc1 13038103 QVXGHKROAWDSQR-UHFFFAOYSA-N 452.338 4.069 0 40 JIAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc2s1 13370354 SHWJQXXEZZOXDH-UHFFFAOYSA-N 492.601 4.225 0 40 JIAB COc1cccc(N(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13494330 CFUMJPXQMSINPK-JOCHJYFZSA-N 450.564 4.384 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccccc4)n12)CC[C@@H](C)C3 13499762 FDQJWIUWMBEKND-CQSZACIVSA-N 451.621 4.435 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 13510994 JULYUQMAITWJJG-YJBOKZPZSA-N 456.391 4.285 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 13769321 LZGMNHGRTATRGH-MFCBUNOESA-N 498.579 4.475 0 40 JIAB O=C(O)c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 13779074 QPELFQUWYHBPOB-QHAWAJNXSA-N 493.313 4.198 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cc(Cl)ccc1Cl 13898764 BCPWIZHECZXSJU-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5cccnc5)n4n3)c2)s1 14058046 PKCZHAJKSCILFC-UHFFFAOYSA-N 462.560 4.278 0 40 JIAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC1CCN(C2CC2)CC1 14236048 MXLJEYGTCNWECC-OAHLLOKOSA-N 468.648 4.016 0 40 JIAB Cc1nn([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14242624 QOVUBUHQQNKMBP-QHCPKHFHSA-N 496.564 4.281 0 40 JIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 14270938 JMPMGSPFLNENSI-UHFFFAOYSA-N 473.558 4.189 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 15321250 JIBAVKVUMQFQJX-UHFFFAOYSA-N 491.979 4.065 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 15971899 FBHMUIYEZZZGEI-IYJATWDHSA-N 471.985 4.476 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 15999302 OZSGSWFXERWLLT-JLFWUPFSSA-N 471.944 4.233 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 16992963 NBXSTJHBEQWLTR-QGZVFWFLSA-N 482.512 4.297 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1 17315745 HNFNYEFPWRQPQJ-UHFFFAOYSA-N 459.593 4.368 0 40 JIAB CCn1c(S[C@@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)nnc1N1CCOCC1 17877408 MOXJOZHTGLKQCQ-HXUWFJFHSA-N 488.013 4.269 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1cccc2ccccc12 20239280 XSQFBKNYMKWSAF-UHFFFAOYSA-N 463.024 4.309 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(Cl)cc1 20467790 WOUILHLZRHXIDO-UHFFFAOYSA-N 458.946 4.264 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1-c1ccccc1 20591915 MDHABUYVCNLWNE-UHFFFAOYSA-N 474.557 4.204 0 40 JIAB O=C(c1cnc2scc(-c3ccccc3)n2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20767882 GUCPOYZNRFUBRB-UHFFFAOYSA-N 484.503 4.404 0 40 JIAB COc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc1nnnn1-c1ccc(C)cc1 22108161 IXHVZHCRVMUNAT-UHFFFAOYSA-N 459.594 4.473 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc1OC 22626919 ZHYOBGXFAWULAZ-JOCHJYFZSA-N 479.606 4.124 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1 22746710 XPDRVDHSWDBBSU-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)o1 24787795 FLBCHZTXXXXGLH-MRXNPFEDSA-N 484.553 4.318 0 40 JIAB CCn1c(SC[C@@H]2CN(Cc3ccccc3)CCO2)nc2ccc(Br)cc2c1=O 25777018 YCSJJGOQKWAQIK-SFHVURJKSA-N 474.424 4.172 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-n1cccc1)Nc1nc(-c2ccccc2)cs1 27546085 RQCLOJHOQQHUQI-UHFFFAOYSA-N 459.560 4.307 0 40 JIAB COc1ccc(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1S(=O)(=O)N(C)C 28320433 NYMNHEYUBHQUQI-UHFFFAOYSA-N 499.536 4.269 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)s3)ccc2Cl)C[C@@H](C)O1 32502464 GAYMBKBWPKQCTP-CHWSQXEVSA-N 477.435 4.125 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c(CN3CCC(C)CC3)nc3sc(C)c(C)c3c2=O)cc1 32747312 SGOYXXNVSNNDHZ-UHFFFAOYSA-N 496.633 4.122 0 40 JIAB Cc1cc(CN2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)CC2)no1 32748226 RPXHRURBFWIJGJ-MDZDMXLPSA-N 459.575 4.255 0 40 JIAB C[C@@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N1CCC(Cc2ccccc2)CC1 32776501 UUISOVWBEMQOHP-QGZVFWFLSA-N 470.953 4.051 0 40 JIAB COc1ccc(C(=O)Nc2ccnn2Cc2cccs2)cc1S(=O)(=O)N(C)Cc1ccccc1 32987941 DHLZMLXBICXSHX-UHFFFAOYSA-N 496.614 4.075 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1 33010842 MFNICLCBLLCIDD-UHFFFAOYSA-N 474.586 4.206 0 40 JIAB O=C(CSc1nccnc1N1CCC(Cc2ccccc2)CC1)Nc1ccc2c(c1)OCCO2 33170160 UHWPZAXLEGMOEX-UHFFFAOYSA-N 476.602 4.438 0 40 JIAB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)c1[N+](=O)[O-] 33407127 SGGTUDIZZXWWBG-ZZXKWVIFSA-N 455.810 4.495 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccccc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 36370287 ZSCYGTCCYZXPGP-WZONZLPQSA-N 459.612 4.118 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(F)cc1 38753651 OCOPHQGPTIXVEA-QRQCRPRQSA-N 474.941 4.313 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)cc1 40042842 HJNSRZIHLWDTMM-UHFFFAOYSA-N 455.536 4.188 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c1 43726997 XNTOPXWHZWCKPS-QYOOZWMWSA-N 486.568 4.230 0 40 JIAB CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O 44840871 HROJRANZJWGPJS-GFCCVEGCSA-N 453.848 4.445 0 40 JIAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccccc1Cl 57316672 LRCPHSFQHYXVFO-UHFFFAOYSA-N 466.287 4.387 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 57487557 IAKXGSGLWSYWEK-UHFFFAOYSA-N 455.536 4.003 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985837 AXBUGDJDHJAIMZ-DEOSSOPVSA-N 466.559 4.297 0 40 JIAB Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1Cl 67323068 DZGJRXJWRZYVFI-UHFFFAOYSA-N 451.836 4.458 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)cc2OC)cc1 96114962 KCOOFAKNTJALDQ-WIOPSUGQSA-N 473.481 4.350 0 40 JIAB biogenic COc1ccc(F)cc1-c1ccc2nc(C3CCN(C(=O)C4CCC(OC)CC4)CC3)nn2c1 96155855 CWNCSIYWDJILFA-UHFFFAOYSA-N 466.557 4.455 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@@H](C)c3ccccc3)C2=O)cc1OC 96298601 HUSFEVICDPBAES-GXPOEHQZSA-N 454.548 4.050 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101136211 XHLDEPUWGZRKSE-VJBWXMMDSA-N 464.905 4.101 0 40 JIAB COc1cc(Nc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc(OC)c1 101269921 SMZQUHKFGBAWNR-WXNNJLFXSA-N 459.930 4.038 0 40 JIAB CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N3CCCCCC3)cn1)C2 104127331 ZOBRQQPYDIBLLZ-LTMIRXACSA-N 465.685 4.069 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 108085218 VZUSSKPHJFIONG-UHFFFAOYSA-N 495.502 4.159 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 140988759 LOVXMUYHLPSMKW-OYKKKHCWSA-N 464.550 4.359 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1 222876533 XWEDUPJQUGBBFY-VWLOTQADSA-N 480.605 4.454 0 40 JIAB CCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 222998834 QFJWZIMAQFTOPB-UHFFFAOYSA-N 495.557 4.267 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1C 223479495 AEGRLJTXIVIFMB-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 223788996 PUSXRKFBCCRKJG-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 224083116 AWGAZLRMPHOEID-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB Cc1cc(C)c2c(c1)N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1-2 224557928 YTFUBZUDLGQBMV-UHFFFAOYSA-N 454.979 4.491 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 224615652 AZALADVCOBLECX-SFHVURJKSA-N 484.574 4.140 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225011520 GTEKMXBXIFLNSA-FQEVSTJZSA-N 486.421 4.013 0 40 JIAB C[C@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225502346 RWKBLHPCAZIZSM-CQSZACIVSA-N 479.027 4.479 0 40 JIAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1 225920364 JUNMTORTTWXEPH-UHFFFAOYSA-N 499.040 4.313 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248114072 AGWUBVMQQFZIIK-YCAMKHIRSA-N 485.927 4.110 0 40 JIAB CCn1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)c(C)n1 257204121 ATDBOKCNJJIJMC-CVDCTZTESA-N 473.017 4.177 0 40 JIAB CNc1cc([C@@]2(C)CCCN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)C2)nc(C)n1 257257520 KPZWTUGDCAXEPJ-SANMLTNESA-N 461.566 4.003 0 40 JIAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 257261685 LIKHIXWFENYAAB-URXFXBBRSA-N 455.555 4.214 0 40 JIAB Cc1cc(C)c2c(O)nc([C@H]3CCCN(C(=O)c4ccccc4CN4CCOCC4)C3)cc2c1 257263227 LOYRUZUBIQAAGD-QFIPXVFZSA-N 459.590 4.409 0 40 JIAB CC1(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)CCN(Cc2ccccc2)CC1 257280058 OJGYEWQQSKOILW-RBJSKKJNSA-N 463.597 4.093 0 40 JIAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257338286 YWSXFWZSJCOALZ-CVDCTZTESA-N 473.017 4.430 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1NC(C)=O 260852651 VQGBQECTHLHHIW-WVQWTBLQSA-N 491.617 4.206 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1Cl 408561493 TVUWFSJHQREOMK-OAHLLOKOSA-N 460.939 4.446 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408640300 IRFUSVAZWJAIIN-UEVCKROQSA-N 472.541 4.053 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)c2ccccc2C1=O 408643855 RYMHKKVRAPEOFL-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)cc(C)c1Br 408644845 IKHYHMPFNCFNTR-UHFFFAOYSA-N 473.245 4.362 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1Cl 408649213 ZORMZNHUPWIZEE-UQVXDKKUSA-N 492.959 4.309 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cccc(C)c4)CC3=O)cc2)cc1 408658350 RADZOUMCAPIJPV-IBGZPJMESA-N 474.513 4.331 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC[C@@H](C)C[C@H]2C1=O 408666151 ZZOPTNZCTFPPOO-QMKUDKLTSA-N 452.938 4.390 0 40 JIAB CCS(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 408703692 WXRKZLHORQUQTM-UHFFFAOYSA-N 461.436 4.443 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc(I)c1OCC 409092035 SKHSDAGXTIGBLG-WJDWOHSUSA-N 484.334 4.314 0 40 JIAB COc1ccc(CCNC(=O)C[C@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)cc1 524730098 VWOPTGJFDANEDB-HXUWFJFHSA-N 487.508 4.117 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1 1340055 SRXHKLXVQBTMLO-UHFFFAOYSA-N 466.592 4.290 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1 2148481 LFQRWJOYARGBRD-NVQXNPDNSA-N 481.508 4.431 0 40 JIAB biogenic CCOc1ccccc1Nc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 2648066 ZGAPQWKJXWSBTQ-UHFFFAOYSA-N 496.618 4.209 0 40 JIAB COc1cccc(Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)c1 2692249 YYJQZBOWJDRCNC-UHFFFAOYSA-N 483.517 4.048 0 40 JIAB O=C(CCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 4093435 ARZXORPLIISFEG-SANMLTNESA-N 489.551 4.168 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)n2c1 8746410 OYLLSUJTIGJRBW-UHFFFAOYSA-N 492.576 4.488 0 40 JIAB CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCC)c(OC)c1 8845542 LRSCAPXMIRQWQD-DEOSSOPVSA-N 451.523 4.161 0 40 JIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)NCc1ccc2c(c1)OCO2 9095193 CNDLDOSYYPAUQG-MHZLTWQESA-N 467.525 4.457 0 40 JIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1C 9198556 DECGZJJKOHTOJF-GOSISDBHSA-N 450.564 4.473 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)Cc2c[nH]c3ccccc23)c(=O)[nH]c(=O)n1Cc1ccccc1 9253705 KNHDIPBBEIMIIT-UHFFFAOYSA-N 497.599 4.115 0 40 JIAB COc1cccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 9344568 OCJQBJPNTQLZLB-ROUUACIJSA-N 457.404 4.277 0 40 JIAB COc1cccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 9344570 OCJQBJPNTQLZLB-QZTJIDSGSA-N 457.404 4.277 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)COc2ccc(Cl)cc2Cl)C[S@@](=O)C3)cc1 9413910 MOGLCPKUJFIITE-LJAQVGFWSA-N 450.347 4.267 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 9427971 BFYBFBJZRGSEEE-BJESRGMDSA-N 473.891 4.241 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1cccc(OC)c1 9463814 FJOHMSNEDNWIAQ-XYGWBWBKSA-N 488.565 4.322 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ncnc4c3cnn4-c3ccccc3)[C@H](c3ccco3)C2)cc1 9490911 UWWCFVLSECULPT-QHCPKHFHSA-N 494.511 4.174 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1nnc(NC2CCCCC2)s1 9515148 DQDRZBQSWCGWJW-UHFFFAOYSA-N 454.021 4.125 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCCc3ccccc3)s2)cc1OCC 9600180 AESATPAHXFFXPU-UHFFFAOYSA-N 486.619 4.039 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 9632560 WSFBWIALDRERNA-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cc(Cl)ccc1Cl 9714611 WNRKAKDQVPMOGM-UHFFFAOYSA-N 465.362 4.088 0 40 JIAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(F)c(F)c1 9831555 DXTXMCIHNOSMJD-UHFFFAOYSA-N 473.483 4.136 0 40 JIAB Nc1nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)nc(Nc2ccccc2)n1 9871200 BERHJKVBSQFDOE-GOSISDBHSA-N 478.557 4.066 0 40 JIAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccccc1OCc1ccc(Cl)cc1 9898537 WSWQCJOTWFFTRJ-UHFFFAOYSA-N 458.967 4.099 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)cc1 9949472 NGJFDFDAKIPJNJ-WMZHIEFXSA-N 477.634 4.087 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 10441187 IEVVOZRAQQTXPD-SFHVURJKSA-N 482.558 4.449 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(C)c1 10447326 BVSDOEZOQXUDPN-UHFFFAOYSA-N 478.998 4.498 0 40 JIAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2nccn2C)c1 10748264 GVIGCLFDAOYFNT-GOSISDBHSA-N 489.903 4.177 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2 10936627 XXKLVLKSQBBPDH-CQSZACIVSA-N 450.516 4.217 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCCCC1 11336237 HYOXILPXCDVMRM-HNNXBMFYSA-N 482.961 4.146 0 40 JIAB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC 12601068 MUIWMGBPIDPJEH-HNNXBMFYSA-N 458.511 4.025 0 40 JIAB COc1cccc(-n2ccnc2S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 12604233 OODOKQCWOSAPBY-LJQCHSNASA-N 454.596 4.156 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 12855550 ZYQIFRXZUGODBA-UHFFFAOYSA-N 453.974 4.332 0 40 JIAB Cc1c(C)c2c(OCC(=O)Nc3ccc4c(c3)OCCO4)cc3c(c2oc1=O)CCC(C)(C)O3 12887871 GFUNASWTNWYLTI-UHFFFAOYSA-N 465.502 4.302 0 40 JIAB biogenic O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)N[C@@H](Cc1ccccc1)c1ccccc1 12948173 PLTUUIJQOPWPIL-UIOOFZCWSA-N 496.563 4.264 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(OCc3ccccc3)cc1)C2=O 13057847 LMUMCWYBWFZZRA-DWXRJYCRSA-N 450.535 4.308 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498976 GHECCRDYFDIRIS-RUZDIDTESA-N 492.599 4.316 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCC2)cc1 13501420 TZCIPKYUNRVHNJ-VWLOTQADSA-N 450.583 4.146 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c(C)c1 13674028 GBARNVUEXNRPOK-UHFFFAOYSA-N 482.558 4.258 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccco2)cc1)c1cccc(Cl)c1Cl 13677811 GNQHYJCRGQUDCJ-UHFFFAOYSA-N 453.347 4.483 0 40 JIAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CCCOc3ccccc3)s2)CC1=O 13944453 LECKGYTXALFVRE-GOSISDBHSA-N 450.564 4.419 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2Nc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 14074891 CBOLTYAOHAHMSX-UHFFFAOYSA-N 469.538 4.151 0 40 JIAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2oc3ccc(Br)cc3c2C)c(=O)[nH]c1=O 14669763 AAAMTKOLGCYPPA-UHFFFAOYSA-N 491.386 4.039 0 40 JIAB CCCCc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 15609829 FGHFWBVTXHNQOT-UHFFFAOYSA-N 464.635 4.164 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16037928 WIAGZTAGFVNHLA-LIONHTAISA-N 498.922 4.467 0 40 JIAB COc1ccc(CNN2CCCC[C@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC 19170889 KYDRFRZFHBUZCP-NRFANRHFSA-N 471.598 4.245 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20015031 KJDHBJMQDUSCBX-IBGZPJMESA-N 498.601 4.094 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2cc(C)ccc2C)cc1 20108280 UWNLYQURZXAMGM-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 20110138 MZVDIPKRHVIDGJ-ZJSXRUAMSA-N 482.989 4.490 0 40 JIAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219655 IHPBUFSLGQCRRG-XMMPIXPASA-N 460.574 4.358 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC[C@H]4CCCO4)cc3c2)cc1Cl 20448137 JMOQWUGZQJIXCS-MRXNPFEDSA-N 495.022 4.297 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20676013 RYMOVXUXRLKWIZ-GOTSBHOMSA-N 465.550 4.359 0 40 JIAB C[C@H](NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccc2c(c1)CCCC2 22358288 YZDYYZVIEYYCQI-IBGZPJMESA-N 476.646 4.310 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(C)cc1 22524265 WFQFEGSNADDLLE-URXFXBBRSA-N 450.560 4.219 0 40 JIAB O=C(NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1Br 22716818 SUOFHARSALVODJ-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB CCOc1ccc(-c2noc(CNc3cc(S(=O)(=O)N4CCCCCC4)ccc3OC)n2)cc1 23145732 JOFLOCQDGMUJDQ-UHFFFAOYSA-N 486.594 4.321 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 24987128 MVYUNLGDVUYZTH-UHFFFAOYSA-N 484.522 4.100 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 28629254 OOBRWYSTMQDEED-FBHQFGEZSA-N 480.655 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)cc1 30868245 NKGIVTMWUBYYKC-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB Cc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)c3ccc(Br)cc3)c2s1 32092066 LLGVJFSNJQNPHD-UHFFFAOYSA-N 469.360 4.227 0 40 JIAB COc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)ccc1OCc1c(C)noc1C 32483808 KVGFNBOBRAUQLH-UHFFFAOYSA-N 469.969 4.490 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccccc1F 33784297 LVUGLKZFWONCBT-NDENLUEZSA-N 494.475 4.276 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC 33859941 FRHBJFQSWJBTNF-CRCYZHLCSA-N 496.588 4.042 0 40 JIAB CCOc1cc(/C=C2/N=C(c3cccc(OC)c3)OC2=O)ccc1OCc1ccc(C(=O)OC)o1 34687265 XXPZRUGVVIJGEX-UDWIEESQSA-N 477.469 4.397 0 40 JIAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCC(c3nc4ccccc4o3)CC1)cn2CCC(=O)O 36359995 PDCNGDHXSHQHHR-XMMPIXPASA-N 477.517 4.271 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2ccc(S(=O)(=O)N(C)C)cc2s1 36647356 LXBMHKBZAKERBZ-UHFFFAOYSA-N 476.967 4.416 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccco1 39154884 HVXJDLMFBBDIIB-CQSZACIVSA-N 488.418 4.481 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 40032907 UKCPSXSAOKYISI-GTWFGUSFSA-N 468.553 4.466 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3C(=O)N2C)cc1OC 40286911 LMAWVBGAUARXGI-RPBOFIJWSA-N 473.529 4.211 0 40 JIAB O=C(Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1)Nc1ccc(F)cc1F 41089491 ZPUKOYPKUAAGMY-UHFFFAOYSA-N 480.909 4.414 0 40 JIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(CC(=O)NC4CC4)CC3)c2c1C 53166266 YSJVHIVWQTWBAW-UHFFFAOYSA-N 467.664 4.001 0 40 JIAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccc(I)cc1 59502187 VHOBYBMCBWQDQH-UHFFFAOYSA-N 482.277 4.192 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)Cc1c(C)nc2nc(SC)nn2c1C 62640132 ZQGHNHAXWJRJQN-UHFFFAOYSA-N 475.574 4.488 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 64579704 GJHMDHUBPNSGBD-UHFFFAOYSA-N 458.474 4.388 0 40 JIAB CCN(C(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1cccs1)c1cccc(C)c1 64817533 IZIVFVJMMHSTDF-UHFFFAOYSA-N 481.647 4.485 0 40 JIAB Cn1cc(-c2ccc(Cl)cc2)c2ncn(CC(=O)Nc3cccc(Br)c3)c(=O)c21 67235797 OLMGSHJFRBTZQH-UHFFFAOYSA-N 471.742 4.457 0 40 JIAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc(C(F)(F)F)cc1 67255466 RWIAFNPJZBHBIR-UHFFFAOYSA-N 493.898 4.494 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 67689754 CQIWNSNWBFEDGO-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB COc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCSCC5)cc4c3C)n2)cc1 71761916 WKDYQPKKKPEACI-UHFFFAOYSA-N 471.560 4.204 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(-c3ccc4ccccc4c3)[nH]n2)c1 95349115 LRRLQDFFPNUBRV-UHFFFAOYSA-N 454.939 4.386 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 222588962 HDMUXXQAHYCGOC-HSZRJFAPSA-N 454.929 4.244 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc3ccccc3c2)cc1C(=O)N1CCCCCC1 222775360 CEIXPFLTZRQLSJ-UHFFFAOYSA-N 452.576 4.343 0 40 JIAB COc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Cl)cc3Cl)n2)cc1OC 223630986 QYQPBGUHWTUMGY-UHFFFAOYSA-N 472.350 4.022 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223973484 CNUDREIGSOCITB-INIZCTEOSA-N 475.383 4.054 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 223985315 FQMUURLJMBNFEI-QHCPKHFHSA-N 468.594 4.123 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COCc2ccccc2)c1 224357173 ZNROMUSIETYPDA-UHFFFAOYSA-N 465.502 4.468 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224845382 FVLYFSJGBCXGCU-LJQANCHMSA-N 468.569 4.396 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224938486 ZROYSWCPHOCWMS-DFBJGRDBSA-N 464.587 4.224 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(C(F)(F)F)cc1 224970919 YVQGXAXDLNISJQ-UHFFFAOYSA-N 455.502 4.100 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)c1 225168303 JSERASSWYSLWDY-SFHVURJKSA-N 472.557 4.088 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 225676396 OURYRAHDYXVSCK-HUBLWGQQSA-N 454.417 4.036 0 40 JIAB CC1(C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)CCN(C(=O)c2ccccc2)CC1 257223125 DVYLPKKUWHJKQO-JOCHJYFZSA-N 471.601 4.195 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1)N1CCCCC1 257260252 LBZVLDZRUGBONC-VWLOTQADSA-N 492.588 4.217 0 40 JIAB CN(C)C(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CCCN3CCCCCC3)ccc2c1N 257266045 MBILINPKRHLSTL-FQEVSTJZSA-N 471.671 4.290 0 40 JIAB CC(C)(C)OC(=O)N1CCO[C@@H](c2cccc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)n2)C1 257273281 NFYWWMLANCWTPI-OAQYLSRUSA-N 496.543 4.108 0 40 JIAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)Oc2ccc(Cl)cc21 260790650 FQMZXVYVQIJVQI-MRXNPFEDSA-N 499.401 4.068 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2)CC1 408559504 XMSJFBHCDCSAEV-MRXNPFEDSA-N 450.988 4.017 0 40 JIAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408597115 WFYYCJODGLXRHT-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 408609616 PJRPAIJEQSGSJA-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)C2CCCCC2)cc1 408623446 QVNYBLIOOXSNIB-UHFFFAOYSA-N 473.595 4.006 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1cccc(F)c1 408636212 YZFQRNKNCBUBDF-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1ccccc1 408641229 CBAPNQZSJGRUCM-IBGZPJMESA-N 461.901 4.350 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(OC(=O)c2cccs2)cc1 408649545 LEMXALUUGBXWAC-MRXNPFEDSA-N 483.929 4.400 0 40 JIAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)c3ccccc3C2=O)cc1 408658088 UUFUGGPDWRXHBV-OAHLLOKOSA-N 462.889 4.273 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@@H]2C1 408667337 SRJXGWFMHDDOMQ-JSNMRZPZSA-N 454.910 4.061 0 40 JIAB Cc1cc(Cl)ccc1N[C]1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 408804896 ZXNSSLHWJGPXGT-UHFFFAOYSA-N 481.779 4.038 0 40 JIAB CC[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O 409018064 HEXFCEWRTDSYSH-PBJWJZLWSA-N 462.749 4.489 0 40 JIAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409061156 WIEKXXFGKZCFSY-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409061376 WRPHTOJVXIMWHL-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409138149 YIJJWJLIAUCVBH-HMAPJEAMSA-N 463.559 4.031 0 40 JIAB Cc1c(F)cccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 409160977 RWCRWUWXCPWBFU-FQEVSTJZSA-N 455.559 4.121 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2C)n1CC 409329292 DJILAHAAUIBWKN-UHFFFAOYSA-N 451.596 4.138 0 40 JIAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)N1CCCC1 409412740 ZXRYEHYKOURGFE-UHFFFAOYSA-N 459.369 4.117 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc3c(c1)n(C)c(=O)n3C)c1cn(CCC(C)C)c3cccc(c13)N2 524730359 GRXOZUHWIHPMLW-VWLOTQADSA-N 497.599 4.078 0 40 JIAB biogenic CC(C)CCn1c(-c2cc(Cl)c3c(c2)OCO3)nc2c1c(O)nc(=O)n2Cc1ccccc1 1615579295 PYNBTROVPFNQPS-UHFFFAOYSA-N 466.925 4.442 0 40 JIAB CC1(C(=O)N2CCC[C@@H]2c2n[nH]cc2-c2cccc(Cl)c2)CCN(c2ncccn2)CC1 2037814195 PLMDHMSRTYABIB-HXUWFJFHSA-N 450.974 4.490 0 40 JIAB Cc1ncsc1CN1CCCCOCCNC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 2037989039 SLEHRFMGFTXIMA-QHCPKHFHSA-N 479.646 4.484 0 40 JIAB COC(=O)CN1C(=O)N(c2cccc(Cl)c2)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)C1(C)C 850741 DKPARHGIMZPDQC-GOSISDBHSA-N 481.336 4.436 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OCC)c1OCC 1774971 RLMCMSIYXCSWRS-UHFFFAOYSA-N 491.591 4.392 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12 2128144 YJYJMALJPTYJOD-QFIPXVFZSA-N 488.496 4.006 0 40 JIAB biogenic COc1ccc(OC)c(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 2353806 WOTREAMTBGUSCZ-DOEIMJQGSA-N 473.957 4.428 0 40 JIAB O=c1cc(CSc2nnc(Nc3ccccc3F)s2)nc2ccc(Br)cn12 2635448 SKDFUFYDABHFMV-UHFFFAOYSA-N 464.345 4.484 0 40 JIAB C[C@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)c23)C1 2658483 GJUWUGXOCAARHH-KRWDZBQOSA-N 478.643 4.480 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 3358477 IJPFQUBVKHJBKZ-UHFFFAOYSA-N 480.524 4.460 0 40 JIAB Cc1c(-n2c(SCC(=O)c3ccccc3)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C 3360874 AGCCMQRSWBHGBN-UHFFFAOYSA-N 482.565 4.159 0 40 JIAB COc1ccc(-n2cnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 3362141 OOESJCWXYJXJJQ-UHFFFAOYSA-N 462.579 4.490 0 40 JIAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(Cl)cc1Cl 3421818 LJSHFILINIQLGD-IXDOJHRFSA-N 487.474 4.364 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2c1C 3428726 BBGHMUHUWKSLIM-UHFFFAOYSA-N 451.640 4.217 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3ccccc3C(F)(F)F)o2)c1)N1CCOCC1 3494245 KICWJKCRDKNOLP-UHFFFAOYSA-N 485.509 4.069 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 8396048 KDIAJBGGYGUCLG-RCCKNPSSSA-N 457.486 4.118 0 40 JIAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 8719004 JSDQTIWMXPKUAO-UHFFFAOYSA-N 497.926 4.296 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NC[C@@H]1COc2ccccc2O1 8725965 MHQIHHVGLAUOAZ-LJQANCHMSA-N 493.976 4.031 0 40 JIAB O=C1[C@H]2CCCN2c2ccc(S(=O)(=O)N3CCCC3)cc2N1Cc1cccc(C(F)(F)F)c1 8762612 OJKVVPBRJPXQRS-HXUWFJFHSA-N 479.524 4.006 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 8815748 AYIUXFNMJWPNCM-BKQORJHRSA-N 471.941 4.366 0 40 JIAB CN1CCN(c2ccc(NC(=O)c3c(-c4ccccc4)c(-c4ccccc4)nn(C)c3=O)cc2)CC1 8844329 YLHPTYFESPRCGT-UHFFFAOYSA-N 479.584 4.118 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3F)c2=O)OCO4)cc1 9225528 OMRHOPGUGIDZCU-UHFFFAOYSA-N 475.476 4.129 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)n1-c1ccccc1 9283629 JOHBDBCGSLRHTH-QHCPKHFHSA-N 486.597 4.352 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1C(=O)N1CCOCC1 9356538 WJXYPBRSNGFXEO-UHFFFAOYSA-N 498.626 4.261 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1 9431840 IAUJPPDIFUDTLZ-UHFFFAOYSA-N 469.032 4.449 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)cc2)cc1 9497746 HTHXPRLUNIQAFR-UHFFFAOYSA-N 463.563 4.482 0 40 JIAB Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1 9519793 IVMJMZZTNRSMDX-UHFFFAOYSA-N 481.618 4.073 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3cccc(OC)c3)c2)cc1 9634135 UOAFIAIHHYADDY-UHFFFAOYSA-N 468.575 4.157 0 40 JIAB COc1cc2c(cc1NC(=O)c1ccc(OCC(=O)N3CCOCC3)c(OC)c1)oc1ccccc12 9662273 SNTKMFKZRIXZKW-UHFFFAOYSA-N 490.512 4.093 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1c(C)cc(C)[nH]c1=O 9690344 QGVVJFGETNEKEG-HNNXBMFYSA-N 468.531 4.081 0 40 JIAB O=C(NCCC1=CCCCC1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9715650 XBEIFYCNNVCRRP-UHFFFAOYSA-N 456.564 4.269 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1 9725202 NVLYQOISKQGTJR-AWEZNQCLSA-N 456.543 4.406 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)cc(OC)c3)c3ccccc3c2=O)cc1 9855582 XZCLYNTYGBQKEL-UHFFFAOYSA-N 470.525 4.451 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCCCC1 10024824 RDRUQGOZMUGLHF-FYWRMAATSA-N 494.617 4.324 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12 10058709 WOKWLVUGSXWNOR-UHFFFAOYSA-N 485.997 4.483 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 10444274 ZSRSKFGZYAPKDU-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB Cc1c(CC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(=O)oc2cc(OCc3ccccc3)ccc12 11867107 RSBLEVQCACWQDW-KMRXNPHXSA-N 461.558 4.377 0 40 JIAB biogenic O=C(COc1ccc(F)cc1)Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 12009278 HFBCWQKZYAOYLU-UHFFFAOYSA-N 471.448 4.039 0 40 JIAB COc1ccc(-n2cc3c(c2-c2ccc(Cl)cc2Cl)c(=O)n(C)c(=O)n3C)cc1OC 12428151 NTZUEOGWVSRAGH-UHFFFAOYSA-N 460.317 4.019 0 40 JIAB O=S(=O)(c1ccccc1F)N(CCOc1cccc(Br)c1)Cc1ccco1 12529626 MLZTTXOKFDMFGQ-UHFFFAOYSA-N 454.317 4.451 0 40 JIAB O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12568256 XFNLHGLHPIQYBX-UHFFFAOYSA-N 490.940 4.024 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 12585030 NWODUQSJOKEJOD-QHCPKHFHSA-N 466.559 4.482 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 12685059 CCYGWVFEXKHOIJ-DEOSSOPVSA-N 498.626 4.188 0 40 JIAB CN1CCCN(C(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c2nc3ccccc3nc21 12904733 WGYCVJYVBCJWDJ-SFHVURJKSA-N 463.969 4.009 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)cc1 13038007 BICPOZAEKHHFML-UHFFFAOYSA-N 460.987 4.020 0 40 JIAB CC1CCN([C@@H](CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2cccs2)CC1 13070729 NIJLPIVXRQDANP-NRFANRHFSA-N 494.638 4.328 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)CCC(=O)c2ccc(F)cc2)sc2c1CCCC2 13145714 DVEYVFPKTRSYSB-CQSZACIVSA-N 475.538 4.476 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506194 MKOHYSPZCOZXTO-SANMLTNESA-N 489.641 4.349 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 13585155 RIFQCHFALISVRD-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@H](c1cc(OC)c(OC)c(OC)c1)C3 13639438 PZCTVZHSEVAQPI-OAHLLOKOSA-N 492.507 4.015 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13685984 KDDFOVBOHBLLGF-MGPUTAFESA-N 466.003 4.052 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 14269064 DNTPJRHGXANEOJ-UHFFFAOYSA-N 473.467 4.006 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCC(C)CC1 14398242 XKRNVMCJXQIUHZ-UHFFFAOYSA-N 456.486 4.387 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 14792940 YYTIVXQMMYAVNX-GOSISDBHSA-N 497.642 4.279 0 40 JIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1 15669635 VIUVCBRMXWIXRC-UHFFFAOYSA-N 498.605 4.127 0 40 JIAB CCOC(=O)c1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3cccc(C)c3)no2)cc1 15707191 JXYBYJHLZUSEHE-NRFANRHFSA-N 472.505 4.276 0 40 JIAB biogenic,in-vitro COc1ccc(CN2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(OC)c1OC 15890210 YDMRCHRPYLUWKM-DEOSSOPVSA-N 466.622 4.406 0 40 JIAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1C1CCCCCC1 16010130 GUNBQMLEIIYJJG-LAWREARLSA-N 477.992 4.026 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 16011846 JOPUQPAPCXEEHS-NCZAXEGCSA-N 463.537 4.010 0 40 JIAB biogenic CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 16575620 YAWLYYYVNOEBJK-UHFFFAOYSA-N 467.513 4.456 0 40 JIAB CCN(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 16678319 TVVFFAJITCDMEH-UHFFFAOYSA-N 490.840 4.006 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(F)cccc1F 20009693 LPLLGNMVHPHBJB-SFHVURJKSA-N 480.920 4.155 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 20017830 OHVNRCIWIRTSBB-OAHLLOKOSA-N 497.480 4.449 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20105408 KMSVBPSSVMJAKI-LJQANCHMSA-N 498.601 4.175 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 20481659 IDSYFIHBIITSIY-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 20485422 LUIQEUMDVIKRJX-SFHVURJKSA-N 456.539 4.215 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 22232493 WTZWJLBAGKRLBD-UHFFFAOYSA-N 476.957 4.141 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233509 BWZNBQOQASIHEF-UHFFFAOYSA-N 456.539 4.372 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1C 22268242 AAHZMNDMNDVGJD-HSZRJFAPSA-N 452.576 4.230 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCN(Cc2cccs2)CC1 23982960 SIRLKGYTUIOBTR-UHFFFAOYSA-N 479.631 4.084 0 40 JIAB COc1ccc(C(=O)OCC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)cc1OCc1ccccn1 24761061 XFAKAEIJIAPOJX-OAHLLOKOSA-N 466.456 4.015 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(CCOc2ccc(Cl)cc2)CC1 27542541 FCKMVSVWFOELGM-INIZCTEOSA-N 455.908 4.382 0 40 JIAB O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)Nc1nnc(SCc2ccccc2)s1 27913492 PFPBDHNMAUWQSJ-UHFFFAOYSA-N 485.610 4.037 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640900 ADFVWVYSTWWXJZ-MOPGFXCFSA-N 483.428 4.480 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)cc(C)c3[nH]c1=O)N(C(=O)c1cccnc1)CC2 35313526 ARLHTXXPJATCPO-SANMLTNESA-N 469.541 4.345 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCOCC3)nc2c1=O)c1ccc(Cl)c(Cl)c1 38489366 XUAJPRPXZYQNRA-UHFFFAOYSA-N 491.356 4.139 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1 39996387 GFWCVTKWFQYKOE-HSZRJFAPSA-N 457.559 4.065 0 40 JIAB O=C(c1ccc(Br)o1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 40030579 RUAPRXWEWRDLFE-UHFFFAOYSA-N 450.333 4.263 0 40 JIAB CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 40089504 JUYLTHWTUZNFHE-PGRDOPGGSA-N 463.669 4.124 0 40 JIAB O=C(N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 40156094 AWDUFSZQFXQBRJ-UYAOXDASSA-N 480.490 4.189 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1OC 44844366 VVRRYCSRXPBJFR-SFHVURJKSA-N 468.575 4.161 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)c(N(Cc3ccccc3C)C(C)=O)nc3ccccc32)cc1 64791313 UDGMFWRDVPXUGG-UHFFFAOYSA-N 468.557 4.459 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc2c1OCO2 66087919 BDLFMOVIPDWKKB-CQSZACIVSA-N 474.391 4.406 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 102782888 AHZGRDDWOUVJIH-IIDMSEBBSA-N 461.948 4.288 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1OC 103031910 WLIASRLROWGXHZ-LHUKNYEISA-N 458.580 4.059 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 223046330 DWCBOXJZBKFUBP-GOSISDBHSA-N 467.791 4.343 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C 223360015 XXFSASMFUHLTBS-IAGOWNOFSA-N 450.576 4.298 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 223476011 HRWHLIOPCBZXNM-QHCPKHFHSA-N 462.612 4.154 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 223577736 DPPMBBSGRLAEMG-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223995859 HIYXWYITGMBVRN-QGZVFWFLSA-N 477.399 4.007 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225132174 OLNMDBBGTYIDBD-MHZLTWQESA-N 474.601 4.411 0 40 JIAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@H](CC(=O)O)c3cccc(OC)c3)n2)cc1 225226809 SJHVXMNSXALFDW-HXUWFJFHSA-N 481.578 4.438 0 40 JIAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)cc1OCC 225695803 SQGFZPSTOJNNSF-OAQYLSRUSA-N 454.611 4.401 0 40 JIAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225941438 LPWNJGWCGHGLFB-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB Cc1ccnc(Nc2cc([C@H]3CCCN(S(=O)(=O)c4ccc(F)c(F)c4)C3)nc(C)n2)c1 257283048 OWOMCJSUOFNVMR-INIZCTEOSA-N 459.522 4.079 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3C(=O)c3cccc(OCC(=O)O)c3)O[C@H]21 257306127 STAMQDRNRPWBDP-DEJKCJRPSA-N 495.572 4.471 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccc(F)cc1 257339276 ZBAAQWPGGYMBRM-GAYSTUHSSA-N 450.554 4.206 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)c(OC)cc1Cl 408594797 PIGRGUUQQDIGOH-UHFFFAOYSA-N 453.948 4.176 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCOC(C)C)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636287 NLYVLXJTTYYSRB-UHFFFAOYSA-N 458.502 4.360 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408639837 HHDRHMOHBIXPFC-AUKDSKBCSA-N 488.584 4.496 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1 408674274 YXIMBVHPVGZFPF-SFHVURJKSA-N 454.482 4.063 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 408927682 ZLBPDCZFHQBABD-UHFFFAOYSA-N 487.984 4.023 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3C)n2C)C(C)C)cc1 409165203 URZROYSDIVHUGW-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3/NC(=O)N(Cc4cccc(C)c4)C3=O)cc2)cc1 409238153 LVDZDYRCIOGYKL-BUVRLJJBSA-N 455.514 4.414 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2CC)cc1 409355071 IUJYJGPZIMJJPL-KRWDZBQOSA-N 467.595 4.227 0 40 JIAB COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413786 IQRHIYAJYZKJAZ-OAQYLSRUSA-N 482.540 4.225 0 40 JIAB O=C(NC1CCCCC1)NC1CCN(C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 512618892 KIOPMUOTDMLOJR-QFIPXVFZSA-N 490.648 4.315 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(Cc3cccc(OCCN4CCOCC4)c3)C2)cc(C)c1Cl 585281652 NXQZFZLIGVKLCJ-MHZLTWQESA-N 489.056 4.074 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c1 650939 BHFHLFHUQKPEMQ-UHFFFAOYSA-N 475.574 4.331 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)S(=O)(=O)c3ccccc3F)cc2c1 918497 MQYJDRRXOURHEA-UHFFFAOYSA-N 480.561 4.418 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2cccc(OC)c2)cc1 963200 PVKQQOOWKXUHNW-UHFFFAOYSA-N 474.586 4.403 0 40 JIAB COC(=O)[C@H](C)Sc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1252594 UYSHYDJLQUKKFF-YOEHRIQHSA-N 498.630 4.154 0 40 JIAB COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1 1899422 CLHCQUDCQDMFRG-MFCBUNOESA-N 496.588 4.042 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N23)cc1 2096161 WAWKZNHLCXPZRC-NAKRPHOHSA-N 465.553 4.104 0 40 JIAB biogenic Cc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5ccccc5n3)c2=O)CCCCC4)cc1C 2686467 QBEJYPIMMRBDTB-UHFFFAOYSA-N 498.608 4.156 0 40 JIAB O=C(OCc1csc(-c2ccccc2)n1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 2725981 CVWMDDKDTJHSLA-UHFFFAOYSA-N 454.529 4.239 0 40 JIAB O=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 2973700 RIGJESZSLYKCPF-UHFFFAOYSA-N 470.348 4.393 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccc(Br)cc2)c1 3482777 UJBPOALATUQTEE-UHFFFAOYSA-N 487.423 4.265 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2cc[nH]n2)c2ccccc2F)cc1OC 6282448 ZIQOBZVRHPWUHE-HSZRJFAPSA-N 466.513 4.013 0 40 JIAB CCN(CC)c1ccc2cc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c(=O)oc2c1 8589754 OUNIUXLCPLZDHC-UHFFFAOYSA-N 451.479 4.382 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2C)cc1 8754201 LAYPANIASIXCMM-HXUWFJFHSA-N 472.632 4.476 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](CCSC)C(=O)N1CCCC1)CC2 8764214 CFBSHOWNRDIYET-WIOPSUGQSA-N 497.661 4.105 0 40 JIAB biogenic CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](c4ccccc4)C[C@@H]32)C1=O 8773751 KPFUVDIMYHFGLQ-OXQOHEQNSA-N 471.479 4.051 0 40 JIAB Cc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 8855771 RWHBBNAELSBUMY-UHFFFAOYSA-N 470.529 4.063 0 40 JIAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(OC)cc2)n1 8868506 ZJHSKEBQFSQJHJ-UHFFFAOYSA-N 459.955 4.169 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)C1CCCC1 9097321 DZGYHJKDZUGTPV-UHFFFAOYSA-N 463.987 4.106 0 40 JIAB Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1)S2 9237491 LPARMYBVDCFDDU-HOTGVXAUSA-N 464.776 4.400 0 40 JIAB CCOC(=O)C(Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(F)cc1)C(=O)OCC 9382545 MQNMOOUBUMIIJZ-UHFFFAOYSA-N 468.510 4.142 0 40 JIAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)N1CCCC1 9490913 FSFSQDOGJOGDMY-UHFFFAOYSA-N 466.559 4.311 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2C)c1 9500011 NWLJQDLRFXJTCO-UHFFFAOYSA-N 451.548 4.058 0 40 JIAB COc1ccc(CCn2c(SCC(=O)Nc3cccnc3Cl)nc3ccccc3c2=O)cc1 9509613 XHERANAUWIIKPQ-UHFFFAOYSA-N 480.977 4.427 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccccc2-c2ccccc2)c1 9515498 CJBJLICVTKQXDN-UHFFFAOYSA-N 493.629 4.473 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1C 9580493 CMWZXWWQNFCQBX-INIZCTEOSA-N 468.453 4.082 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)NCc1ccc(F)cc1 9599998 VGSMFMVEDSAHKC-UHFFFAOYSA-N 452.536 4.491 0 40 JIAB Cc1cc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(C)n1C[C@H]1CCCO1 9647217 SDGSIAXYOCGTDB-OAQYLSRUSA-N 485.540 4.023 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)COc2ccc(Br)cc2Br)CC1 9653637 SSSJTEPSXLFFQF-UHFFFAOYSA-N 496.199 4.468 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1Cl 9667907 RXWYUUHJAUNXQH-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)cc2C)cc1 9974312 OKYYIKIETKSGTF-ZEQRLZLVSA-N 489.524 4.395 0 40 JIAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)n1cccc/c1=N\C1CCCCC1 10814961 BSYSICDADGZHFW-JMNSXQFYSA-N 453.608 4.074 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 11586060 LAECOAIPRWBSQX-JOCHJYFZSA-N 464.522 4.480 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCc3nc4ccccc4[nH]3)cc2)cc1C 11760677 XDMNACVJOXHIFE-UHFFFAOYSA-N 462.575 4.343 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c(C)c1 13030970 YAUVMZRLSUBBLX-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13059066 MYWWVMMYXGPWAJ-UHFFFAOYSA-N 483.556 4.082 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)CSc2ncnc3sccc23)sc2c1CCCCC2 13063015 XQUMLZZMWJVSHC-UHFFFAOYSA-N 491.616 4.082 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCC[C@@H](C(N)=O)C3)n2C2CCCC2)cc1 13126818 YLENGKAZSGVULH-GOSISDBHSA-N 469.655 4.174 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1C 13506829 XZHHGPKTGVOXSL-AREMUKBSSA-N 473.573 4.460 0 40 JIAB Cc1ccc(C(=O)NCCCN2CCCCCC2)cc1S(=O)(=O)Nc1cccc(C)c1C 13668825 BUHLUZUGYWPKPM-UHFFFAOYSA-N 457.640 4.409 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cc(C)ccc2C)cc1 13669112 BXBLRTWPAYQCPT-UHFFFAOYSA-N 471.667 4.045 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 13670932 DYDORLZDUGZLGS-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1C(=O)NC(C)C 13678811 QMARXDOXOAXLHV-UHFFFAOYSA-N 491.462 4.352 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944887 ZWANDZOKRLZKCV-OAHLLOKOSA-N 458.331 4.408 0 40 JIAB O=C([C@@H]1Cc2ccccc2CN1C(=O)COc1ccc(OCc2ccccc2)cc1)N1CCCC1 14169005 RKEQQLSWPQCFTF-MHZLTWQESA-N 470.569 4.220 0 40 JIAB COc1cc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)cc(OC)c1OC 15882402 FVBYAMWRTQLKSB-UHFFFAOYSA-N 492.395 4.047 0 40 JIAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 15998885 XTODNLQZUQXZFF-OAHLLOKOSA-N 461.943 4.448 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 16188306 ILJHRZOHPBVLNT-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N1CCN=C1Cc1cccc2ccccc12 16780446 ASAAKRVPYGZQRE-UHFFFAOYSA-N 459.365 4.256 0 40 JIAB Cc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902831 OPCKSMXREBPHDQ-KNQAVFIVSA-N 459.521 4.444 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 19940806 NJEVBMZZIDBINM-HHHXNRCGSA-N 476.584 4.327 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1Cl 20006391 ISKYGKCMHXKZSK-QFIPXVFZSA-N 486.977 4.080 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014918 NNDMEYGOVKMHFZ-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20112233 KQBOSOKUVATELQ-DHLKQENFSA-N 480.586 4.060 0 40 JIAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 20150711 LKMFXSOITMMFPV-SMTRIPRVSA-N 470.591 4.089 0 40 JIAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@@H]([C@H](C)C(=O)NCc4ccco4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466208 IPMINQCORNSCRP-TWQXSTCQSA-N 482.621 4.162 0 40 JIAB biogenic,in-vitro Cc1cc(N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc(C(C)C)n1 20667841 LHULOBZZEGSYRX-UHFFFAOYSA-N 496.477 4.457 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1 20765740 VVUAOEBIKHBBST-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CNc1nn(CC(=O)Nc2c(C)cccc2C)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125507 CUIYJSNKJLADBD-UHFFFAOYSA-N 451.918 4.133 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3nc2N2CCCC2)c1 24975946 LDJAJQXBVZZWRS-UHFFFAOYSA-N 488.013 4.166 0 40 JIAB O=C1/C(=C\c2cccc(OCc3ccc(Cl)cc3)c2)SC(=S)N1CCS(=O)(=O)O 27533485 SUCCKFAMTPGLBK-GZTJUZNOSA-N 469.993 4.008 0 40 JIAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 31931664 FBPWDSXOJWYVQB-UHFFFAOYSA-N 456.589 4.027 0 40 JIAB CCc1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116540 VIBANOLMKSPSHD-UHFFFAOYSA-N 488.201 4.372 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35099246 ZHCQVLVRZGUEJE-CNNODRBYSA-N 462.399 4.498 0 40 JIAB CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4ccc(Oc5ccccc5)cc4)n3)c(C)n2)CC1 36235717 CGWVOIGWJUSTAM-UHFFFAOYSA-N 483.576 4.213 0 40 JIAB O=C(COc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1)Nc1ccccc1F 40160870 XVZXIAZXXBJOLK-UHFFFAOYSA-N 461.537 4.238 0 40 JIAB CC(C)Cn1cnc2nc(COc3ccccc3NC(=O)c3ccc(Br)cc3)cc(=O)n21 41076910 IDSTXKTUZVXMND-UHFFFAOYSA-N 496.365 4.141 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 44791545 CJLMAKNJHFQWLT-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2ccc(OC)cc2OC)C1 44803740 WGEBVUSBDREZLC-QGZVFWFLSA-N 450.539 4.291 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)CC1 44872110 LLDPEXKGGIXDQA-UHFFFAOYSA-N 490.069 4.286 0 40 JIAB CCOc1cccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1 67261318 PDCRRGWHQMNGNC-UHFFFAOYSA-N 459.531 4.121 0 40 JIAB O=S(=O)(c1ccc2nc(CSc3cc(Cl)ccc3Cl)[nH]c2c1)N1CCOCC1 95947768 OOWGGIWYTKBKOS-UHFFFAOYSA-N 458.392 4.183 0 40 JIAB COc1ccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1Cl 100622366 VSVKNUJOZBBXPG-LZJOCLMNSA-N 462.999 4.157 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 101164494 CZDWTXYBDWXCJN-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(OC)cc4)N(c4ccc(Cl)cc4)O[C@H]3C2=O)cc1 102843853 NKEZYWTWEOVIMM-YTFSRNRJSA-N 492.915 4.186 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@H](C)NC(=O)c4ccccc4)n3C)n2)cc1 143117666 ZNJIRXRVZXELEK-INIZCTEOSA-N 492.630 4.469 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1 222730467 WOMIUDWAYDMBPB-OAQYLSRUSA-N 490.600 4.031 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccccc2)cc1 222992958 JVSSXKLVQRSOHL-OAQYLSRUSA-N 460.574 4.370 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223743095 SFSAHJNOKMDWBI-HSZRJFAPSA-N 452.595 4.423 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224157410 YHIVIZZTCCDMHT-IBGZPJMESA-N 459.395 4.042 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)cc1 225181412 NRKLCJACLZFOGM-KQWNVCNZSA-N 450.560 4.340 0 40 JIAB CCCc1ccc(OCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225198713 LAZOEQWFSPLCCY-NKFKGCMQSA-N 478.545 4.215 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 225232248 SEKMPFZVPZWVQH-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225748001 PGMRFJOZBAGAMC-GOSISDBHSA-N 452.601 4.411 0 40 JIAB S=C(Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1 226006381 KMSXBQLKKDTIQE-UHFFFAOYSA-N 479.698 4.413 0 40 JIAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)C(C)(C)NC(=O)c3ccc(F)cc3)n2)c1 257247312 IYKGKVQTLCISLU-JOCHJYFZSA-N 462.525 4.163 0 40 JIAB CC1(C(=O)N2C[C@H]3[C@@H](Oc4cccc(F)c4)CC[C@H]3C2)CCN(C(=O)c2ccccc2)CC1 257288861 PVZYZGKEPLNQHP-ZTCOLXNVSA-N 450.554 4.384 0 40 JIAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccccc1-c1ccccc1)C2 257312339 UNMHHKYSNOSQBT-LSMIHOHGSA-N 453.586 4.377 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408582805 XVGFVQUOPYXRGP-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408659986 WFRNPDKXTUZERJ-KDIGXEEGSA-N 499.350 4.049 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@@H]2C1 408660883 LVTQOZSTJIWSIP-FFZOFVMBSA-N 478.932 4.144 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408663579 QATNUCFMGGIHMU-QCQDVHPSSA-N 487.339 4.324 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 408665292 RIHCXDDYTJDABR-CYBMUJFWSA-N 484.858 4.292 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1 408670286 XABRFROOGULBDB-SFHVURJKSA-N 486.952 4.140 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)CC1=O 408674310 ZAZMJVCGYVMZKC-SYMSJMEQSA-N 474.557 4.188 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)C(C)C)c1 409061923 KCNGSOONWXDRHI-CUWPLCDZSA-N 457.644 4.038 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)ccc1OCc1ccc(F)cc1 409065635 JWINQCUBVPIUGW-MQMKENTISA-N 459.495 4.401 0 40 JIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 409100615 QTBPHKJWZGXVEG-GKXUUXLPSA-N 477.542 4.186 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 409119733 XRZHQHMQIUYXEU-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 409130688 UDZPCYZEGBMJMM-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409246458 ITOVWALJWDYLAX-SFHVURJKSA-N 466.559 4.084 0 40 JIAB CCC[C@@H](C)NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 409323351 NQYLWJGQPMFFAV-MRXNPFEDSA-N 453.402 4.258 0 40 JIAB COc1ccc(CCNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367291 QKAYFIXXNHKXGH-UHFFFAOYSA-N 494.657 4.479 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3CCN(c4ccc(F)cc4)C3)cc2)c1 512128684 HLEPRAGCNWTTJV-FQEVSTJZSA-N 481.593 4.500 0 40 JIAB CC(C)N(C(=O)Cn1c(CN(C)S(=O)(=O)c2ccccc2)nc2ccccc21)c1ccccc1 575442912 YEXSMWUJOXPVIU-UHFFFAOYSA-N 476.602 4.299 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643551118 SXPJGGQAERNKOC-IRLDBZIGSA-N 490.597 4.081 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1 680544 ALIWGSIUNKVLFR-LWUPDDLQSA-N 485.609 4.081 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 950540 NCMFCHMTHWLBEH-UHFFFAOYSA-N 462.889 4.499 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 2290370 IKWMOPPPZVJYKN-UHFFFAOYSA-N 495.605 4.129 0 40 JIAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)c1ccc(Cl)s1 3324946 DCWDWAFVBPRMIT-UHFFFAOYSA-N 468.966 4.121 0 40 JIAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(C)cc2Br)nc2ccccc2c1=O 3336956 PNBMPVKNYFXISN-AWEZNQCLSA-N 476.396 4.406 0 40 JIAB COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2OCC(=O)N2CCOCC2)cc1Cl 3422382 WWEFIIFOOABFHW-UHFFFAOYSA-N 484.936 4.000 0 40 JIAB COc1cccc(/C=C(/C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)c1 3515166 DUVQPMRHRMVXLN-UEIZDATPSA-N 459.498 4.213 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)c1 3882116 SVPCZEQXXFIDEQ-UPVQGACJSA-N 467.481 4.358 0 40 JIAB biogenic CC(C)Cn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccc(F)cc1 8443431 LRAZMODPVIWFNK-BZZOAKBMSA-N 475.611 4.265 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1OC 8722778 FVXHIFWZSOKKOC-FYWRMAATSA-N 467.591 4.293 0 40 JIAB COc1ccc(-n2ccnc2SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 8725623 JYOHQQBGEOIDNZ-UHFFFAOYSA-N 461.591 4.151 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(N2CCCC2=O)c1)c1cccs1 8745472 SPZWHPYBOODTNN-QFIPXVFZSA-N 472.570 4.336 0 40 JIAB COc1ccc2[nH]c(SCC(=O)Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc2c1 8813312 NDRAPNGPJUNNPW-UHFFFAOYSA-N 482.587 4.412 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(I)cn1 8832019 VTBNNVKHYYRSLZ-FARCUNLSSA-N 459.081 4.109 0 40 JIAB COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(C)nn(-c2ccccc2)c1C 8936090 BDZHCDRXWILFOU-UHFFFAOYSA-N 457.372 4.331 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 9083394 DDHHIJLGIWARFK-UHFFFAOYSA-N 474.586 4.279 0 40 JIAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(CC(C)C)c1C 9219845 YGIWFPCYDMGWSX-GOSISDBHSA-N 464.657 4.060 0 40 JIAB O=C(CSc1ccccc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)NCC1CCCCC1 9317128 NJPGVBZURZANHP-UHFFFAOYSA-N 493.551 4.261 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 9337726 WKBVHTLEAHZPQZ-UHFFFAOYSA-N 485.968 4.411 0 40 JIAB CCOc1ccc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1OCC 9416234 FSPIXNFFLOGDHL-SFHVURJKSA-N 480.380 4.204 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc4ccccc4n3c2=O)c1 9425133 BHKHWARXNZOCER-HAHDFKILSA-N 450.523 4.318 0 40 JIAB Cc1ccc(NC(=O)c2ccc([S@@](C)=O)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 9498220 UJYVTVUZEKYXLU-LJAQVGFWSA-N 462.980 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1C 9569500 PZUKPTLJCVPCLG-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)Nc1ccc2c(c1)OCCO2 9829877 RGUMZZQEUKRZTK-UHFFFAOYSA-N 462.527 4.025 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCc4ccccc4Cl)nnc23)cc1 9831283 NMQRQAGCLNNESE-UHFFFAOYSA-N 485.975 4.303 0 40 JIAB O=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1c1ccc2c(c1)OCO2)N1CCCC1 9847385 FABSUPBQVCNSLQ-SANMLTNESA-N 471.513 4.188 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccc(C)cc3c2=O)cc1 9857381 CYNOWVHOICIFLP-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB CCOC(=O)Nc1ccc2c(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc(=O)oc2c1 9957773 BVZMKFGWSMOXRK-UHFFFAOYSA-N 467.459 4.432 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3ccc4ccccc43)cc2)cc1 9971038 PMLXCPCFIBFHQC-UHFFFAOYSA-N 475.570 4.465 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 10027216 NXBULPQALAQTLE-OAQYLSRUSA-N 473.620 4.081 0 40 JIAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232008 YKRKOBHGXLPNIJ-IBGZPJMESA-N 496.365 4.058 0 40 JIAB Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1 10249686 NKQBJPWZJYLTPL-UHFFFAOYSA-N 493.567 4.474 0 40 JIAB C#CCOc1ccccc1[C@@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1 10355140 GMBFXRFWDMXWQZ-DEOSSOPVSA-N 488.569 4.352 0 40 JIAB COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)sc2c1CCCC2 11122752 VOTAIYZZIUCBIN-UHFFFAOYSA-N 497.038 4.106 0 40 JIAB COc1ccc2cc(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c(Cl)nc2c1 11245083 UQYKBTWEKGAPEJ-UHFFFAOYSA-N 492.956 4.180 0 40 JIAB O=S(=O)(Nc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1)c1cccc2cccnc12 12375246 PNQFLSIMZIAAPA-UHFFFAOYSA-N 490.566 4.385 0 40 JIAB Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 12603589 GEBNLHCZECXPOG-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB CCN(CC)Cc1nc(SCc2nnc3n(C)c(=O)c4ccccc4n23)c2c(C)c(C)sc2n1 12633230 MWAPVESIVZKYAP-UHFFFAOYSA-N 493.662 4.337 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCCOc2ccccc2F)c1 12644401 RWFQYDCPBPUADE-KRWDZBQOSA-N 455.507 4.201 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)NCc2ccco2)CC1 12791364 XMJADSRHIVLNOZ-UHFFFAOYSA-N 479.602 4.049 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 12793063 FWJIAKVLTVZGCM-XJKSGUPXSA-N 471.442 4.104 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)CC2)c(C)c1 12986308 FVEOXHXRLZMJED-UHFFFAOYSA-N 487.025 4.241 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 12991721 AOPOTFIFDUORSZ-UHFFFAOYSA-N 478.774 4.248 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(OC(C)C)cc3)OC2=O)cc(Cl)c1OCC(=O)N(C)C 13070825 CQQQBGNMHLKKNC-NDENLUEZSA-N 486.952 4.337 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CC[C@H](C)C3 13095817 DKIYRFKGQZIZRX-NSHDSACASA-N 464.996 4.499 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc4n3CCCCC4)[C@H](c3ccco3)C2)cc1 13109758 CYQAUXSJIQZHBD-IBGZPJMESA-N 451.552 4.076 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)cc1 13503766 YEAHGMJLXQQHGD-RUZDIDTESA-N 462.598 4.107 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506536 LDOXWNHSKPHLLN-HSZRJFAPSA-N 496.658 4.153 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13508734 YTNWYPIQYFYHPJ-MUUNZHRXSA-N 493.567 4.122 0 40 JIAB FC(F)(F)c1cccc(N2CCN([C@H](c3ccncc3)c3nnnn3C3CCCC3)CC2)c1 13561799 FXWPLTHFELCNOF-OAQYLSRUSA-N 457.504 4.114 0 40 JIAB CCOC(=O)c1cc2sccc2n1CCC(=O)O[C@H](C(=O)NC1CCCC1)c1ccncc1 13563235 CPVYKWJNIPYNDJ-QFIPXVFZSA-N 469.563 4.008 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(C)c(C)c2)cc1 13632848 RCQBCNFSVAMOJM-UHFFFAOYSA-N 471.667 4.189 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 13669471 KBJFBCYTVLNOGA-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 13681063 CEMUFEZAWASVFW-KRWDZBQOSA-N 484.449 4.114 0 40 JIAB CC[C@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713251 SWCOYGJEHDYVIR-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 14015586 PIKYHADZWUJJIV-INIZCTEOSA-N 462.502 4.002 0 40 JIAB COc1ccc([C@@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(C)cc2C)cc1 15412834 SJYPQCOWALDMLP-AREMUKBSSA-N 460.530 4.450 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1 15477284 LMHNAMDGBYAGOY-HSZRJFAPSA-N 467.591 4.346 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(Br)o2)c1 15643116 YMHBAUJJPFIICD-UHFFFAOYSA-N 484.416 4.315 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16022703 RFDXZAOZNLLMMC-AWEZNQCLSA-N 453.391 4.372 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 16033289 DJEIXMPUWMBXGD-JVFUWBCBSA-N 467.953 4.096 0 40 JIAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 16048020 CSUWWMZLJHXUJO-UHFFFAOYSA-N 476.323 4.232 0 40 JIAB COc1cccc(N2CCN(c3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)CC2)c1 16310441 XVJNDHZHRBNGRH-UHFFFAOYSA-N 489.601 4.074 0 40 JIAB O=c1/c(=C\c2ccc(-c3cccc(Cl)c3)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 16734170 DLSRZEBUMCUKLI-ATASCALFSA-N 463.902 4.125 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1OCC 17319885 VAIXHWXSWWEWCE-UHFFFAOYSA-N 454.548 4.215 0 40 JIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC 19913684 UARHQZKJXRGULB-JOCHJYFZSA-N 472.589 4.037 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1Cl 20018539 WLDBMDXGEWUEKI-JOCHJYFZSA-N 477.026 4.333 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1OC 20234186 XIWFLPPBTZBEBE-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n(C[C@H]2CCCO2)c1C 21567641 SGBHWEZWWIJSGN-GOSISDBHSA-N 498.571 4.265 0 40 JIAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22226788 ZSYYJCCHKFVFQQ-UHFFFAOYSA-N 497.584 4.004 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1Br 22755966 ULCMPOWNARGVDW-SNVBAGLBSA-N 496.452 4.260 0 40 JIAB CCc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854143 SUMVQBPTHBCVRZ-INIZCTEOSA-N 469.394 4.294 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 23125906 OGQKTNZLJNMBCX-RBUKOAKNSA-N 495.337 4.116 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)N(C)C)c1 23236783 BWEZXIWVBXTWAD-SFTDATJTSA-N 466.409 4.176 0 40 JIAB Cc1cccc(O[C@@H](C)C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1C 28228606 FTNYHWKQDZZTAC-REWPJTCUSA-N 451.588 4.440 0 40 JIAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1csc(-c2ccc(F)cc2)n1 28802917 GAORMAOHAYFJDV-UHFFFAOYSA-N 451.479 4.420 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 31903624 FSVNPIBNQRZFDT-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640800 NMGOFDHPTNMNAI-AEFFLSMTSA-N 487.430 4.286 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)N1CCCCCC1 32882867 SLAXXFQECNPUGC-FQEVSTJZSA-N 496.633 4.156 0 40 JIAB Cc1cc(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccc(S(=O)(=O)N(C)C)cc12 33087796 OWXBZYURNNAWHM-UHFFFAOYSA-N 467.975 4.317 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1C 33936878 KUMZXQGWMGJMKJ-AVRWGWEMSA-N 456.594 4.195 0 40 JIAB COc1ccc(-c2nc(NC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)sc2C)cc1 35224040 NKESNAFLQSVSAL-IBGZPJMESA-N 459.593 4.069 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(Cl)cc1)=N2 35373003 PTNYVYMCZFKIEO-UHFFFAOYSA-N 499.036 4.496 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1 35509613 AECQWPREEDGQGT-UHFFFAOYSA-N 487.629 4.074 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OC)cc2)c1 48985647 GIMKGMPIGOTLBW-UHFFFAOYSA-N 474.560 4.011 0 40 JIAB COc1ccc(C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2Cl)cc1 59488032 OFPWFERLGACGPR-UHFFFAOYSA-N 470.934 4.161 0 40 JIAB O[C@@H](CN(Cc1ccccc1)C[C@@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 65734702 STEPXTPIBUXRLE-APAYWLHNSA-N 495.566 4.276 0 40 JIAB in-vitro COC(=O)c1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1 66087888 LGRPQLWILFDGEY-INIZCTEOSA-N 458.392 4.455 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)cc2C)cc1NS(=O)(=O)c1ccc(F)cc1 89614449 MZQCURYEAJHCMI-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB CCc1nnsc1C(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 96889541 HHZHBZRMFJUNJB-WMKLYQOCSA-N 466.519 4.267 0 40 JIAB COc1ccc2c(c1)c(CC(=O)N[C@@H](C)[C@@H](C)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 97552124 LCPAAWPEKOOLDI-ZWKOTPCHSA-N 498.023 4.068 0 40 JIAB Cc1nn2c(COc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nnc2c2ccccc12 102275358 AMDCOQFGDAHXBX-UHFFFAOYSA-N 463.494 4.105 0 40 JIAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102738816 PLTMZYFNWVYZGZ-KJJMTIBFSA-N 473.508 4.028 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccccc2OC)cc1 113938088 CPMXYOVPRAFWRE-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 113949415 GVNSKAHLBRYBNU-UHFFFAOYSA-N 483.453 4.352 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1 139092872 IGCAHNKCSITVPH-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)c2ccc(C)c(C)c2)C1 222610035 UIDDYHHRUWPZPE-GOSISDBHSA-N 465.015 4.419 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2 223143156 USQPVMYPDRFSNS-XMMPIXPASA-N 458.599 4.373 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223606098 VBFUVUVKZVYXDF-UHFFFAOYSA-N 454.592 4.099 0 40 JIAB CN(c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 223919892 CTNKGVMQFQJALG-UHFFFAOYSA-N 462.930 4.113 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3cc(C)ccc3C)S(C)(=O)=O)s2)cc1 224331137 SPEXWTVMRHLWOF-UHFFFAOYSA-N 458.609 4.315 0 40 JIAB COc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(=O)(=O)c1ccc(C)cc1 224643470 AKNZCGNSIZBNHB-UHFFFAOYSA-N 492.648 4.190 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 225087994 BAXTYBWXFVCQRH-FQEVSTJZSA-N 466.603 4.471 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc2O1 225494413 RIELXWSJGDRDDQ-HSZRJFAPSA-N 486.634 4.295 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1Cl 225802848 BZKWHCDGTVXXIS-UHFFFAOYSA-N 462.955 4.382 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225822071 VBWGVVHDSYUFRZ-NRFANRHFSA-N 453.004 4.014 0 40 JIAB COC(=O)c1ccccc1NC(=O)COc1ccccc1C(=O)Nc1cccc(SC)c1 226794605 HAUSJOJQDCDROK-UHFFFAOYSA-N 450.516 4.465 0 40 JIAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2Cc2cccc(-c3ccccc3OC)c2)c1 257252391 JUQQQDDIKFNRRJ-SANMLTNESA-N 457.574 4.127 0 40 JIAB Nc1ccc(-c2ccc(C(=O)N3CCC(c4nccnc4Oc4ccc(F)cc4)CC3)cn2)cn1 257253583 JZLZCNDLCCXIGN-UHFFFAOYSA-N 470.508 4.467 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)CCN(C(=O)c2ccccc2)CC1 257285646 PIDGOMBTCPTRDE-QHCPKHFHSA-N 471.601 4.195 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3ccc(F)cn3)C2)ccc1Cl 257325783 WUKYKMCHGXTUMD-AREMUKBSSA-N 489.035 4.008 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCc3ccco3)n2)C1 260718172 RSAKWWQLKINLEY-SFHVURJKSA-N 462.623 4.355 0 40 JIAB C[C@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408548721 TYHQDBUOHPGIRZ-CQSZACIVSA-N 461.436 4.198 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2)C1 408563676 WLWBBRAEDQOPEX-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)c1 408593684 NTTFQXGFUIPYQS-UHFFFAOYSA-N 455.001 4.300 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)c(Cl)c2)cc1 408636323 OGULCNLBBDHRLM-UHFFFAOYSA-N 488.949 4.370 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Cl)cc1 408669126 WQBSGBJZARYZRX-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408673833 XTRCNPJGLPKHER-BAJOOJPFSA-N 474.557 4.188 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408680065 YIJOPYGNUVADPV-UHFFFAOYSA-N 487.965 4.425 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@H]1c1ccccc1Cl 408836486 RRJVKKIKGRQESR-CVGPFBNFSA-N 497.016 4.239 0 40 JIAB COc1cc(C2=N/C(=C/c3ccccc3OC(=O)Cc3ccccc3)C(=O)O2)cc(OC)c1OC 408843774 NPEARWPCWMXBTK-XSFVSMFZSA-N 473.481 4.205 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Br)c1O 409053806 PYLYKKUJAWFNOT-YBEGLDIGSA-N 468.300 4.418 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC)c(Br)c2)C1=O 409230812 FWAULEKXKZIALA-LICLKQGHSA-N 492.757 4.205 0 40 JIAB O=C(Nc1n[nH]c(-c2ccccc2Cl)n1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 515391371 OSMCMUMFDOZMLI-UHFFFAOYSA-N 493.976 4.124 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CCC2(CCCCCOc3ccccc3C(=O)NC2)CC1 643558923 WUQXKUAOXKTYFE-UHFFFAOYSA-N 453.583 4.216 0 40 JIAB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1 1528329550 ROYICBBZEVCNPX-XZOQPEGZSA-N 452.551 4.062 0 40 JIAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)CCc4ccccc4)CC[C@H]2CC(=O)N3)cn1 1534646107 CAFRYKNJHCLSPC-GOTSBHOMSA-N 472.589 4.296 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 920142 MIWOWCSJRVYSQA-UHFFFAOYSA-N 478.662 4.239 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 926123 APRWBJQIZYJKPF-UHFFFAOYSA-N 486.576 4.259 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)ccc1OC 2405974 HEZXJXJPLABTPT-HSZRJFAPSA-N 450.535 4.087 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccc(F)cc3)N2C1=O)NC1CCCCC1 2967989 OZNAIMLECFODTK-OAQYLSRUSA-N 492.576 4.239 0 40 JIAB C[C@H]1CSC(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccc(Cl)cc2)=N1 3345995 WTTBXXJGXVTREW-HNNXBMFYSA-N 464.012 4.263 0 40 JIAB COc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1 3381231 DGFNHDDUUWDBPE-CMDGGOBGSA-N 473.888 4.186 0 40 JIAB COc1ccc([C@H](CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N(C)C)cc1 8941353 SSZAHBXCPFCJKR-FQEVSTJZSA-N 484.950 4.398 0 40 JIAB C[C@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc21 9218925 RISSFEMEBLCILC-MRXNPFEDSA-N 455.543 4.419 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccc(Cl)c2cccnc12 9314117 GWTNGIOVEOMMSY-UHFFFAOYSA-N 462.731 4.093 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cc(C)ccc1C 9390881 ZVJKMERHYINSTF-UHFFFAOYSA-N 482.650 4.372 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 9396749 SZDHCXPAOCQPSC-UHFFFAOYSA-N 459.527 4.196 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)ccc3c2=O)cc1 9423138 XCFLHJHZOCWZQO-UHFFFAOYSA-N 488.515 4.335 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9589363 BWEAAUNFFNJKLN-UHFFFAOYSA-N 480.615 4.154 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)c2)cc1 9714866 TUQFLWVISZKPHC-AWEZNQCLSA-N 499.614 4.034 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 9783184 NRTWDKUNGICJAX-UHFFFAOYSA-N 480.634 4.157 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 9869613 FBTLUNHAHIQDQV-UHFFFAOYSA-N 476.606 4.115 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccc(F)c2)cc1 9892303 HOKVLLVHDKCBJI-HSZRJFAPSA-N 489.503 4.287 0 40 JIAB COc1cc(C(=O)n2nc(NCc3ccccc3)nc2NCc2ccccc2)cc(OC)c1OC 9907507 UWBOYVYHNLQGQK-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9957845 CZGJHRDIEBRWHX-KRWDZBQOSA-N 491.621 4.157 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10146565 UEXPIBIESPZEKE-JOCHJYFZSA-N 458.967 4.267 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1C 10371440 TTYAHXUMRORCBF-UHFFFAOYSA-N 455.045 4.412 0 40 JIAB CCN(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1)C1CCCCC1 10681961 CKDRQMLHIJOOFT-UHFFFAOYSA-N 479.602 4.446 0 40 JIAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(OCC(F)(F)F)cc1 10979227 FYQUYMZYRCCQLB-XYDKVEKUSA-N 488.553 4.278 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2)CSC3)cc1 11667092 LIZCIOVLEDPJHN-UHFFFAOYSA-N 470.620 4.210 0 40 JIAB CCc1ccc2oc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 11914209 XJCBFIBTCBRNNW-HNNXBMFYSA-N 480.380 4.489 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)c(F)c1 12554785 YIIPPOISCAXBDS-HXUWFJFHSA-N 480.609 4.166 0 40 JIAB COc1ccc(C2=NN(C(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)[C@@H](c3ccco3)C2)cc1 12785988 HVDWHQVQMWELMZ-HXUWFJFHSA-N 488.569 4.316 0 40 JIAB COCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C 12818944 AAGAWEAXUUZRDA-IBGZPJMESA-N 469.607 4.005 0 40 JIAB Cc1ccc(C)c(N2N=C(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CCC2=O)c1 13041360 CWTJKDYOZORCNF-UHFFFAOYSA-N 493.917 4.202 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 13102804 SGFIENSXVAXHMU-AREMUKBSSA-N 477.948 4.286 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 13632212 XUCCTXHTOYMBEZ-UHFFFAOYSA-N 458.580 4.297 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)NC[C@H]1CCCO1 13684364 FWKWLFXBWAHSML-CQSZACIVSA-N 467.747 4.029 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N[C@@H](C)c3ccc(F)cc3)c2c1C 15169127 PZYSLYYCBVGJIH-HNNXBMFYSA-N 458.559 4.321 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 15614307 PQKXUZUSDOPCFB-UHFFFAOYSA-N 451.935 4.133 0 40 JIAB O=C(C1CCN(c2ncnc3c2sc2ncccc23)CC1)N1CCN(c2ccc(Cl)cc2)CC1 16842233 GQBYRZBBLPKPGB-UHFFFAOYSA-N 493.036 4.458 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)cc4C)ccc32)cc1 17026010 DJXFKWGZNPKZER-UHFFFAOYSA-N 486.615 4.254 0 40 JIAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2 19848684 JNOMZKMFSPLCQA-UHFFFAOYSA-N 482.384 4.303 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c12 19941521 DLVNXNYVIJLOLR-SANMLTNESA-N 480.547 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1C 20008698 IQUMKQDZYCFWEY-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1cc(F)ccc1F 20023118 DKLKKRATKDLGFG-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3F)c(Cl)c2)cc1 20023311 KMGZDTKXQLGHEH-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC 20111601 LRCUAIBDGGSBRQ-INIZCTEOSA-N 481.014 4.413 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NC3CCCCC3)c2n1 21655015 CHWQMGGLDPFWHL-UHFFFAOYSA-N 457.534 4.179 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2CC)nc1O 21882755 UYPUCYGZUCJKPS-UHFFFAOYSA-N 451.552 4.194 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3sc(C)c(-c4ccccc4)c3c1=O)OCO2 23534996 GBYWICSVFZPPLZ-UHFFFAOYSA-N 461.499 4.003 0 40 JIAB O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1cc(=O)n2cc(Cl)ccc2n1 29843977 KEMDCTFRDIFXCB-UHFFFAOYSA-N 455.326 4.488 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)N3CC=C(c4c[nH]c5ncccc45)CC3)cc2)c1C 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4.339 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccc(F)cc2)cc1OC 44844892 BHRMFYXATFWBKF-SFHVURJKSA-N 486.565 4.224 0 40 JIAB CC(C)Oc1ccc(-c2noc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4sccc43)n2)cc1 48987467 PEAPDWGIBILFQE-UHFFFAOYSA-N 488.569 4.353 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(C)c2C)CC1 57054133 KKTCEIPWXVDNDC-IBGZPJMESA-N 478.593 4.119 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)c(F)c3)Oc3cc(C)ccc32)cc1 64986071 UYGNKCXVZRMHJE-QFIPXVFZSA-N 458.486 4.177 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)CC1 67262350 YWWRZWICPVYHJJ-UHFFFAOYSA-N 499.615 4.034 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)N4CCN(Cc5ccccc5)CC4)nccn3n2)cc1 67290511 KOALXVKBNGRTDY-UHFFFAOYSA-N 487.629 4.232 0 40 JIAB CC(C)S(=O)(=O)c1ccc(CC(=O)N[C@@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)cc1 77100751 SZRXIWXPEGTYNB-NHCUHLMSSA-N 476.570 4.226 0 40 JIAB COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114538 DKGHVMHHGVYXCY-SFHVURJKSA-N 460.438 4.329 0 40 JIAB biogenic O=C(c1cc2c(c3ccccc3n2CC2CC2)n1-c1ncccn1)N1CCN(c2ccncc2)CC1 96146559 NVHRSJQQHPDAEE-UHFFFAOYSA-N 477.572 4.143 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)N3CCc4nc(NC(=O)c5ccsc5)sc4C3)c2O1 96333698 HCBJHVBIMZTSFT-UHFFFAOYSA-N 469.588 4.134 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101238680 IDSGBPNADCNRLW-HFMPRLQTSA-N 494.931 4.417 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 108240142 NSAQKIAIQUEATQ-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 223468179 FGKHWNOWLRQAND-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223563550 UTDWPZSSBZPRKG-QHCPKHFHSA-N 454.592 4.196 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c1C 223590020 FVVVYGVEAMQTAR-UHFFFAOYSA-N 457.365 4.390 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)(C)CC(C)(C)C)cc2)cc1OC 223925449 VSYXKSVARCQWML-UHFFFAOYSA-N 462.612 4.474 0 40 JIAB 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CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc1 2246519 WULZIXJHYKFDAG-UHFFFAOYSA-N 484.541 4.218 0 40 JIAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1C 2291156 WGOAHYJXQZSMTC-UHFFFAOYSA-N 465.513 4.431 0 40 JIAB CC(C)OC(=O)C1=C(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)S[C@H]2CCCC[C@H]12 2784760 KYOQOLOUVFYCNZ-RDJZCZTQSA-N 494.411 4.486 0 40 JIAB NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c(Br)cc(Br)cc12 3287051 UGDNUUMXZLYEHT-UHFFFAOYSA-N 464.113 4.069 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(Br)c(Br)s1 3298353 GLPYELHZGPEKLD-UHFFFAOYSA-N 494.230 4.310 0 40 JIAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@@H](C(C)C)N2CCC(Cc3ccccc3)CC2)cc1 6196769 VQKXUYNJNRMJOH-XMMPIXPASA-N 467.639 4.065 0 40 JIAB CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 8396041 KPAKWUJJFHDLLE-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC(C)=O)n2-c2ccccc2)c1 8725980 QLLDHJQLOYZRIP-UHFFFAOYSA-N 458.609 4.036 0 40 JIAB COc1ccc(C2=NN(c3nc(-c4cccc(O)c4)cs3)[C@@](O)(C(F)(F)F)C2)c(OC)c1 8753929 MDINBFRZMJQALX-FQEVSTJZSA-N 465.453 4.398 0 40 JIAB COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)cc2O)cc1 8791873 NSBJRYSKLKEOEM-CTNGQTDRSA-N 498.583 4.118 0 40 JIAB biogenic CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2c(C)c(C)sc21 8830860 AXTWPGITDWUMAE-UHFFFAOYSA-N 475.614 4.496 0 40 JIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n12 8845899 STUSYTIHDVMDOM-UHFFFAOYSA-N 486.601 4.336 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)C2CC2)cc1 8938529 RFVAECSYYXGTCR-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccncc1 8965853 CWUUKXYITZBJQT-KRWDZBQOSA-N 464.576 4.485 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9125466 IHRLWNXXYNEVOL-UHFFFAOYSA-N 455.514 4.104 0 40 JIAB COc1ccccc1CNC(=O)CSc1nnc2n(-c3ccc(C)cc3C)c(=O)c3ccccc3n12 9285859 PHLRDSDFTXLNAI-UHFFFAOYSA-N 499.596 4.067 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1 9305638 DCCJQANEIKXUAX-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1cccs1)[C@H]1CCS(=O)(=O)C1 9340302 MNFYSCYDTGMOCJ-IBGZPJMESA-N 456.589 4.111 0 40 JIAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c(C)n1Cc1ccco1 9349297 IMAJMSLLBHOKRN-UHFFFAOYSA-N 473.620 4.291 0 40 JIAB O=C(OCc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9392957 VMFDVSRJRVEXMW-UHFFFAOYSA-N 464.754 4.025 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)[C@H](c3ccco3)C2)cc1 9494611 PYQHZWBRXYLCHB-JPYJTQIMSA-N 486.528 4.132 0 40 JIAB Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 9501583 WQJGSKLCYLKLCG-QGZVFWFLSA-N 486.815 4.006 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C[C@H]2CCCO2)cc1 9581132 LRZILZGRPHUQBB-FBCSTPJJSA-N 482.650 4.310 0 40 JIAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1cc(Cl)ccc1-n1cncn1 9664788 WMXZJMYFCGDFMX-UHFFFAOYSA-N 488.282 4.366 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2c2ccccc2OC)cc1 9671138 BRBXFFCUCPJXMV-CUNXSJBXSA-N 488.540 4.233 0 40 JIAB CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccc(F)cc1)c1nc2c(Cl)cccc2s1 9707961 QUFWLOULQFLHNP-UHFFFAOYSA-N 484.018 4.238 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2ccc(-c3ccc(-n4ccnc4)cc3)nn2)nc1C 9712914 AROPHNATFRSAII-UHFFFAOYSA-N 480.575 4.002 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCOc1cc(C)ccc1C 9728339 BOZKVFVCCDEAGX-UHFFFAOYSA-N 460.596 4.284 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9951274 SDMQJSATLJJHPV-UHFFFAOYSA-N 472.570 4.456 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OCC)c2)c2ccccc2)cc1 10294591 MOLOFLHKHFPUDU-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CN2CCCC2)cc1 10329856 IZROWTHZANZALP-UHFFFAOYSA-N 453.539 4.475 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 10441366 WRKFGIKFDOQFBP-HSZRJFAPSA-N 450.516 4.483 0 40 JIAB CCC(=O)c1ccc(OCC(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1 11407325 BXVLANDCTXRKQA-UHFFFAOYSA-N 452.532 4.348 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2 11916004 NUWWKDWDDNUHPR-UHFFFAOYSA-N 454.504 4.482 0 40 JIAB CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c3ccccc3ccc21 12354681 RBLKUVAURGKLLL-CCWVLBSLSA-N 471.629 4.218 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1 12468160 VVRFPZGMAOIQBS-CVEARBPZSA-N 482.894 4.177 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 12578125 ZMLWJWJTZUFOMM-UHFFFAOYSA-N 463.603 4.190 0 40 JIAB CCC(CC)c1nnc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)s1 12777294 FRLWINCEULLSHE-UHFFFAOYSA-N 450.630 4.188 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 12794279 YDEODEVRNRXFJK-UHFFFAOYSA-N 477.586 4.436 0 40 JIAB COc1ccc(CN2CCCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 12822563 RBDOJGYTXSETPK-UHFFFAOYSA-N 467.573 4.291 0 40 JIAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)NCCSc1ccc(Cl)cc1 12936119 VRGLVOARYAKLNI-UHFFFAOYSA-N 458.923 4.251 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 12981236 WYGGPHPRAPUCIZ-QFIPXVFZSA-N 493.025 4.122 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 13014078 CODYMKAHORWHNJ-UHFFFAOYSA-N 459.377 4.324 0 40 JIAB COc1ccccc1N(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccco1 13505684 ZMLGEMHJKBPZNG-VWLOTQADSA-N 494.548 4.137 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1 13507116 ATWLBNPUQSGYPB-SANMLTNESA-N 489.572 4.160 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](c1ccccc1O)C3 13639403 AEQIYDBCSMRNNY-CQSZACIVSA-N 479.334 4.319 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 14153464 HCMAEVIMQZOBDK-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 14253460 SWORVZJXMPKMRM-OWJWWREXSA-N 482.993 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2ccc(Br)cc2)cc1 15390750 NILDRZIZXCEDNY-GOSISDBHSA-N 451.386 4.330 0 40 JIAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)c2ccccc2c1=O 15618296 LTLQHLIUFKINNF-QZTJIDSGSA-N 482.606 4.010 0 40 JIAB CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3cccs3)c21 15671048 OTSDALVRYFMBLT-HNNXBMFYSA-N 469.426 4.336 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2F)N2NC(C(F)(F)F)=NC2=N1 16043501 JHLRGDFHPLWKIO-KRWDZBQOSA-N 450.367 4.174 0 40 JIAB CCCNc1c(NS(=O)(=O)c2ccc(NC(=O)CC(C)C)cc2)c(=O)oc2ccccc12 16678200 HMSQJQAHBCCBLM-UHFFFAOYSA-N 457.552 4.400 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1 17243965 GUMOIZIASRRDGT-XMMPIXPASA-N 481.512 4.434 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccc3nsnc23)cc1 19078115 OZVYTLOAACOHAB-UHFFFAOYSA-N 490.541 4.067 0 40 JIAB COc1ccc(C)cc1Nc1nc(N)nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19944426 NRXXOKSDVGJMQK-UHFFFAOYSA-N 495.631 4.422 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010407 ZZLKUUFXXOBGQR-NRFANRHFSA-N 496.629 4.123 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20105239 VWVZSDAKMUYYLT-UHFFFAOYSA-N 482.602 4.303 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1 20495617 XJBSDKVBHFVWOM-FQEVSTJZSA-N 483.428 4.127 0 40 JIAB CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(C)c(Cl)c3)c2=O)n1 21364020 CNNCKYPVGZKNAX-UHFFFAOYSA-N 462.897 4.041 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1Cl 22233634 JHWSVYCOQGZXHH-UHFFFAOYSA-N 492.956 4.471 0 40 JIAB CC1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246373 SMLSYWVSRAGKNV-LJQANCHMSA-N 455.407 4.142 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC 22627074 CFWIHHJEPVMHDR-QHCPKHFHSA-N 493.633 4.119 0 40 JIAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3cccnc3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22755163 JWLAVIQTIYOJMB-VJVALDBGSA-N 495.601 4.259 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22784246 YHMHCJQIHNRLFO-HXUWFJFHSA-N 498.450 4.475 0 40 JIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 23909306 QVUMUQYLQUKWPQ-UHFFFAOYSA-N 472.515 4.054 0 40 JIAB CCOc1ccc([C@@]2(C)NC(=O)N(CN3CCC[C@@H]3c3nc4ccccc4s3)C2=O)cc1 23955729 SZVAYMQOYPGVFA-NTKDMRAZSA-N 450.564 4.257 0 40 JIAB CCc1cccc2c(C(=O)CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)c[nH]c12 23983856 IPQYYXBUIGOBPZ-UHFFFAOYSA-N 493.608 4.435 0 40 JIAB COc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Cl)c3c(c2)OCO3)cs1 24223137 SYKIBMNPZZSKQU-UHFFFAOYSA-N 460.895 4.072 0 40 JIAB CC(C)CC(=O)Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 24978915 WXWBKZOSZKMKDP-UHFFFAOYSA-N 498.432 4.125 0 40 JIAB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2C 29238221 WQRRJQVWPRMVNV-UHFFFAOYSA-N 463.563 4.115 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)cc3)c2)cs1 31701525 GHBXVAGRTFXSKE-UHFFFAOYSA-N 480.409 4.140 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C[C@@H](O)COc2cc(Cl)ccc2Cl)CC1 32900886 OHGXPUWSJMSTPX-GOSISDBHSA-N 466.361 4.099 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 33325474 HMCHOZFICMIMDC-IBGZPJMESA-N 470.620 4.214 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)c1 33653040 KPHPGZHAXVLFKQ-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nc1O 35378029 QAAHKZFKULSEBR-GFCCVEGCSA-N 457.943 4.365 0 40 JIAB CCc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(F)cc1 40396788 YSAIVACGXZBPIE-JOCHJYFZSA-N 456.477 4.281 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1Cl 44904266 OUNLGNLTYRVVDQ-IBGZPJMESA-N 493.025 4.130 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4C)c3N)c(C)o2)cc1 57511889 BWSVJSWAQAHDFW-UHFFFAOYSA-N 466.929 4.485 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NCCc1ccn(-c2ccccc2)n1 58190900 GGDYMJHMCUZQMA-BUHFOSPRSA-N 460.541 4.492 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c(OC)c1 67216173 BNCFYDRMOYWKLF-UHFFFAOYSA-N 471.535 4.334 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3ccsc3c2=O)c1 67689944 OFULYZJPMYOXBZ-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB Cc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)nnn1CC(=O)NCCc1ccc(Cl)cc1 71327441 XXBKRIQCIPRZRO-UHFFFAOYSA-N 466.756 4.158 0 40 JIAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223138375 RIAWREUNMAWSJU-AREMUKBSSA-N 479.020 4.411 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c2ccccc2O1 224098301 MACPSLWKNXSSBK-OAQYLSRUSA-N 473.639 4.115 0 40 JIAB COc1ccc(CNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1OC 224563890 VOWJYALRTIELBL-UHFFFAOYSA-N 480.586 4.319 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)cc1 224648950 PTJNDFPVSRFWIC-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1 224747816 VDRJDSPDHPOYPQ-UHFFFAOYSA-N 451.592 4.420 0 40 JIAB O=C(CCc1ccccc1)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1 225475019 QTJAERCURUJLRM-UHFFFAOYSA-N 461.631 4.144 0 40 JIAB biogenic,in-vitro O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1F 225609476 NERJXZCJRNRPNH-PISWEHOVSA-N 493.608 4.203 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C 225710928 CMRIPGDMIFDPFT-SFHVURJKSA-N 461.400 4.326 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1C 255941209 JLRYEMGLTYDPCO-UHFFFAOYSA-N 464.332 4.126 0 40 JIAB Cc1nc([C@@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)ncc1C(=O)Nc1ccc(F)cc1 257208306 BLOVOKMWFUJIIJ-DEOSSOPVSA-N 484.535 4.399 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC(Cc2cccc3ncccc23)CC1 257233165 GOBWQOFWCZMYCT-UHFFFAOYSA-N 459.590 4.041 0 40 JIAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3cccc(CN4CCCC4=O)c3)n2)cc1 257267451 MHJXNVFXOJKZFU-XMMPIXPASA-N 456.546 4.252 0 40 JIAB COc1cc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C(C)=O)ccc1OCc1ccccn1 257281164 ONXOBZLWVCECKN-AHWVRZQESA-N 451.567 4.065 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)C2CCOCC2)CC[C@@H]1Oc1cccc(Cl)c1 257309748 UCGCQPLUAUQQFZ-DHLKQENFSA-N 485.024 4.411 0 40 JIAB CO[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]12C 257348097 BJSZIYQPTILUHA-YLAACXFQSA-N 464.599 4.059 0 40 JIAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 260819736 XKKLEOYYEDNNRZ-JOCHJYFZSA-N 499.677 4.017 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 260897343 LHYKPMINOKZSFY-MRXNPFEDSA-N 466.003 4.132 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408609691 PUOMVMBQVOPNNE-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408640310 ISQCWILRAIKIJB-REVPJUDFSA-N 472.541 4.047 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408643348 RHPPUIBQGNJLNK-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408646197 VTVZKLRAJUJWAH-SFHVURJKSA-N 454.482 4.008 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 408668042 USULHBFECKVOSJ-JSNMRZPZSA-N 499.361 4.170 0 40 JIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(=O)N1CCCCC1 408702649 CEZBYEPTPIMFQY-UHFFFAOYSA-N 477.586 4.394 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(C)cc3)c(OC)c2)N2NC=NC2=N1 409183029 RQEXEEFYDINWIZ-DEOSSOPVSA-N 462.550 4.459 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)Nc1ccc2c(c1)OCO2 409202183 PRHJQUDZYUJTRY-JMIUGGIZSA-N 492.465 4.049 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409241607 KILBHEPVHGFJLV-AWEZNQCLSA-N 461.798 4.364 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)c1ccccc1 409268105 ZPNXAFYNDUTYFZ-QGZVFWFLSA-N 458.967 4.075 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccccc2)n1C 409351592 WXXXIGQBLFMSGH-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1ccnc1 585270054 BIEFVCQTYDQOFV-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB CCC(CC)CN1CCC2(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC2=O)CC1 643581682 QFRAKUIESGFAQK-GGAORHGYSA-N 451.696 4.131 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)NC2CCCCC2)C(C)C)cc1 846198 XIRNTDJCRGCRBQ-QHCPKHFHSA-N 451.567 4.151 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1376352 MVLDRPCVYGOHNF-MUUNZHRXSA-N 493.567 4.153 0 40 JIAB NS(=O)(=O)c1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1 1447672 ONVBSULXANDICA-UHFFFAOYSA-N 469.570 4.390 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc4c(c3)OCCO4)c3nc4ccccc4nc23)cc1 2423756 YULGVMNZFWWCHL-UHFFFAOYSA-N 472.526 4.068 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)C(C)C)c1 2631522 NAAUPBBGHRAPRZ-FQEVSTJZSA-N 475.517 4.499 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 3360301 PUNXHRXIXRQHGB-UHFFFAOYSA-N 487.556 4.063 0 40 JIAB CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(Br)c1 3361939 IXEFVKXTBQRJKV-DJJJIMSYSA-N 481.774 4.429 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)c1)N1CCCCC1 3421456 CCXLDOWVJBHOOQ-UHFFFAOYSA-N 489.604 4.315 0 40 JIAB CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OCC)ccc2[nH]c1=O 6149807 YPKNZULMUJKJGL-UHFFFAOYSA-N 467.591 4.332 0 40 JIAB CCOc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)coc1=N 6271152 VMKUPRRSHCEROW-UHFFFAOYSA-N 457.280 4.109 0 40 JIAB COc1cc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc(OC)c1OC 8594807 GKYFLGDUWRHBBS-AREMUKBSSA-N 494.544 4.331 0 40 JIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810425 VUWNRRFGQYRSGI-UHFFFAOYSA-N 461.902 4.491 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)CC1 8872562 BVFZONSEHOKMDN-UHFFFAOYSA-N 453.589 4.387 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904513 YBPPEOZDYADCPU-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)cc1 8918526 XJGDKXKAMHIQEE-LEAFIULHSA-N 481.600 4.263 0 40 JIAB biogenic COc1ccc(-c2nnc(SCC(=O)NC(=O)c3cccs3)n2CCc2ccccc2)cc1 8980711 MSNPBNCCOBRDQM-UHFFFAOYSA-N 478.599 4.307 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2C)c(C)n1C[C@H]1COc2ccccc2O1 9120318 QNGTWVGRHJJYRB-AWEZNQCLSA-N 466.485 4.067 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1 9124140 RXVSMKQZPQLTFE-CQSZACIVSA-N 474.970 4.251 0 40 JIAB COc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@H]4C)c(=O)c23)cc1OC 9126083 LAGHVFYROOOCMI-OAHLLOKOSA-N 461.543 4.120 0 40 JIAB C[C@@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9128195 KZVFZZPZRJPHMQ-VXGBXAGGSA-N 468.385 4.387 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)oc2c1 9194677 LZVJTOYWUFIPSK-UHFFFAOYSA-N 462.527 4.487 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1 9236233 VNDDOHGLVCQKSK-RTWAWAEBSA-N 489.532 4.269 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(OC)c2)cc1 9238008 MRPJJUMIGYLEND-YADHBBJMSA-N 473.558 4.360 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9501965 BPRRMSGONHHJPM-UHFFFAOYSA-N 455.599 4.171 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9580188 HBIIJVSLTWJNNL-LBPRGKRZSA-N 484.969 4.134 0 40 JIAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O 9643966 LOJNHIVPILRWPY-HHHXNRCGSA-N 477.561 4.090 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)cc2)C[C@@H](C)O1 9672121 IVMUJWDYQLQXJZ-GGPKGHCWSA-N 499.658 4.114 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)cc1 9974479 TZDUMAWPGXMNLH-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)OCO2 10021905 QCWYQLZQNUOMPV-UHFFFAOYSA-N 478.526 4.012 0 40 JIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc4c(c3)OCCO4)c3cc(Cl)ccc32)cc1 10059533 LWSPYWLMWPIYTQ-AREMUKBSSA-N 463.917 4.427 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@H]1c1cc(OC)c(O)c(OC)c1 10359271 ACBJCCIPALOMGO-SFHVURJKSA-N 466.918 4.085 0 40 JIAB CCOc1ccccc1N(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccccc1 10449694 INCRGOAMLAWFSX-IBGZPJMESA-N 450.560 4.258 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2cccc(Cl)c2Cl)c1 11622678 CENNKIDAGWTHHE-UHFFFAOYSA-N 460.383 4.083 0 40 JIAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)cc1OC 12415517 WBBAMAPNPBEFTC-UHFFFAOYSA-N 494.935 4.491 0 40 JIAB CCOC(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C)n2CC 12546369 TYCWOIJVYNPLAC-AWEZNQCLSA-N 457.552 4.328 0 40 JIAB CSc1ncc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)n1-c1ccccc1 12550151 DVJUJRYKVZEPBX-UHFFFAOYSA-N 473.396 4.376 0 40 JIAB COc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(Br)cc1 12564467 IHENYDFHNQILBI-KRWDZBQOSA-N 495.171 4.487 0 40 JIAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cc3)ccc2N1 12583256 AHMDGZRIHMYOOI-UHFFFAOYSA-N 455.923 4.278 0 40 JIAB C[C@@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12590294 LGMZYQFVYJWXRR-GSQWSPMESA-N 486.037 4.023 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c1C 12670582 UXQDBKUXFBHYDR-BGYRXZFFSA-N 498.620 4.349 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12805529 NGUOFFCLYVTEFZ-IUYQLWOBSA-N 492.523 4.435 0 40 JIAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2c(-c3cccs3)csc2n1 13038360 CJGVXHBSHWSZLF-LLVKDONJSA-N 490.657 4.495 0 40 JIAB CCCOc1c(Cl)cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1OCC 13039508 DYFUUGQMOKSFFJ-UHFFFAOYSA-N 454.976 4.467 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506039 YCAXZGLAEVUGHS-JOCHJYFZSA-N 469.538 4.043 0 40 JIAB CCOC(=O)c1c(N)n(CCOC(=O)c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 13809699 YQUQISXHCLHFTM-UHFFFAOYSA-N 460.534 4.498 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1 14167267 YACUXJMJDBCYAS-NRFANRHFSA-N 477.586 4.037 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(Cl)cc4Cl)cc3)nn12 14273808 FZZKWKPMAMIAOO-UHFFFAOYSA-N 477.402 4.273 0 40 JIAB O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 14301857 CIBAFDFZMFSOCI-KRWDZBQOSA-N 475.767 4.424 0 40 JIAB COc1ccc2nc(NC(=S)NC(=O)c3ccc(I)cc3)sc2c1 16227836 NEPGCRPFIASGQC-UHFFFAOYSA-N 469.329 4.036 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OC 16682431 XVQMRRAJRMLZKS-KZVLXBEFSA-N 490.625 4.104 0 40 JIAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NC4CCCC4)nc32)cc1 16840420 STAMDZIRFFEMIJ-UHFFFAOYSA-N 462.622 4.054 0 40 JIAB CCOC(=O)CNS(=O)(=O)c1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1C 17179648 GMVKTEPKOAZOFW-UHFFFAOYSA-N 476.558 4.190 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(F)c3)nc2O)cc1 17271442 GYBWSWKGFPTGKC-UHFFFAOYSA-N 475.567 4.228 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19822995 KOPHSMQEMMINPX-OAQYLSRUSA-N 492.689 4.251 0 40 JIAB Cc1ccc(SCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 19869007 LISQAMJKQOQJEO-UHFFFAOYSA-N 456.564 4.218 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1OC 20005456 SHCUILAXSKVSBT-FQEVSTJZSA-N 492.956 4.025 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 20105572 ITKHPWLZCPTWBY-HRAATJIYSA-N 453.004 4.407 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1OC 20451818 SKRQGORXDSHICA-VWLOTQADSA-N 466.559 4.343 0 40 JIAB COc1ccc(-c2c(C)oc3cc(OCCN4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)cc1OC 20590155 XGQKZHBKASZTJW-IRXDYDNUSA-N 453.535 4.274 0 40 JIAB biogenic COc1ccc(-n2nc3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1Cl 20610766 IMUCCNAFYXZLAB-UHFFFAOYSA-N 468.897 4.361 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431112 MUZMBBPAXPZJMT-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22919985 HVWBVNAVWDZQQK-LJQANCHMSA-N 490.554 4.046 0 40 JIAB NC(=O)[C@H]1CCCN(C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)C1 24172214 GJLBISFTVVCEOA-KRWDZBQOSA-N 454.983 4.009 0 40 JIAB CCOC(=O)C1=C(CN2CCCCC[C@@H]2c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccco1 29156056 DXNUCWMGAMRILS-NFBKMPQASA-N 453.539 4.077 0 40 JIAB CSCC[C@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1nc2ccccc2[nH]1 32614229 JLZKDJZVZJKIMS-ZWKOTPCHSA-N 490.427 4.036 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O 32818983 SOWRVGHGDFMQHR-INIZCTEOSA-N 499.192 4.172 0 40 JIAB COc1cc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)ccc1OC(F)F 32910684 PWIBOVLIODPKSB-VQHVLOKHSA-N 458.442 4.276 0 40 JIAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)Nc1ccc(I)cc1 32957664 QJJRVMDVPMLNDF-INIZCTEOSA-N 462.316 4.397 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3cccc(F)c3)cc(C)c2c1 33087759 PNSUMPAVGHPEJF-UHFFFAOYSA-N 461.584 4.444 0 40 JIAB COc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OCCOCCOc1ccccc1C 33419747 ZDXWCITWJAHMHU-CPNJWEJPSA-N 462.955 4.270 0 40 JIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 33770332 WQFDUVHSOQUOBZ-LJQANCHMSA-N 484.021 4.341 0 40 JIAB C[C@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 40159073 QEPNIDZWECFLMS-AOMKIAJQSA-N 497.979 4.191 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(Br)c1 40943869 WKHLRNAHTFCZQF-UHFFFAOYSA-N 490.379 4.225 0 40 JIAB COc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1 41155473 KMZZCANZJSNOIP-UHFFFAOYSA-N 485.009 4.176 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1Cl 57316236 BAHGHOXENDZZJR-UHFFFAOYSA-N 473.042 4.470 0 40 JIAB COc1ccc2c(c1)c(C(=O)CN1C[C@@H]3C[C@H](C1)Cn1c3cccc1=O)c(C)n2Cc1ccccc1 61997020 WFRREHKBEBXWBX-PKTZIBPZSA-N 481.596 4.470 0 40 JIAB biogenic Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccccc5C(F)(F)F)nc34)n2)c1 67218814 LNCDDAKNKXITBB-UHFFFAOYSA-N 494.433 4.179 0 40 JIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 72341508 YIZPDYOSYDINIV-FQEVSTJZSA-N 457.987 4.092 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)c(S(=O)(=O)NCc3ccccc3)c2C)cc1 95117024 KIFHNIDJQCFRDO-UHFFFAOYSA-N 472.632 4.224 0 40 JIAB C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1 101446238 UCDVLCYULQWNDH-SLFFLAALSA-N 453.608 4.000 0 40 JIAB O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 102323727 AQSXQAZMIKJRGL-OSNZZGBFSA-N 483.373 4.480 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc(C)c1Br 102511870 IOFCYRHNODJGOY-ZNSCVOQBSA-N 481.390 4.429 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)c1 216238602 JVPDUNRKNXOTJY-UHFFFAOYSA-N 463.559 4.171 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C2CCCCC2)N1CCCN1CCOCC1 223193219 XUSWODQHEFFBFS-RPWUZVMVSA-N 453.656 4.083 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 223476293 QAARBXWAVBXJMX-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224009334 DOYNEWHGRDRIFJ-QVKFZJNVSA-N 454.539 4.032 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224443523 XGRMTLATUSPOAS-QFIPXVFZSA-N 468.566 4.423 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)c1 224828621 QLWJKFCPJDFDFG-ZEQRLZLVSA-N 457.559 4.462 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCC(C)CC1 224874485 HPMBNQSULYCBAR-UHFFFAOYSA-N 472.485 4.267 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)S(C)(=O)=O)cc1 225735667 ZDWATOJKAWNLEQ-UHFFFAOYSA-N 492.641 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225907859 LPSBLBFGSVLCJR-KRWDZBQOSA-N 484.449 4.403 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2sncc2c1 226026780 BMQYRWFGQBIUCM-UHFFFAOYSA-N 455.536 4.265 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)C2CCCCC2)cc1 226063678 AZPMORRXZPOEPD-UHFFFAOYSA-N 462.587 4.206 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCOCC1 257285437 PHBUGNJYQURUKO-XMMPIXPASA-N 498.998 4.402 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1C 260743408 PMGNYRYTKSEMRN-IEBWSBKVSA-N 465.015 4.325 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 260892654 CCJVDZKBAVLDTA-LJQANCHMSA-N 478.058 4.105 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)Cc2ccc(F)cc2)cc1 408609405 NFNWXNARKKCFKX-OAQYLSRUSA-N 468.594 4.463 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(-c3cc(Cl)ccc3OC)n2)c1 408637238 HYSGZIRZAQOSAJ-UHFFFAOYSA-N 467.334 4.305 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@@H]21 408639658 GQLNZMLXDOWWLW-FLBJFFONSA-N 478.932 4.000 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c1 408639879 HIZJKSAHZNHWQC-MMEPBXMFSA-N 486.568 4.106 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)c3)C(=O)[C@H]12 408670690 XRUDIIYGLJNJLI-LJQHDNKASA-N 499.350 4.491 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1)Nc1ccccc1 408750768 RLRZFLSUWHFZLZ-BMHXQBNDSA-N 479.583 4.489 0 40 JIAB COc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1 408925323 MIISECBIVHKMHD-UHFFFAOYSA-N 472.588 4.377 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409073850 UBKWELBXXQLMGY-NTZHMZQUSA-O 456.566 4.143 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)c1 409123666 HZRBHLSNIAWNNO-QGZVFWFLSA-N 451.596 4.469 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccccc1F 409125650 DPEVSPDQZFAKDR-LZYBPNLTSA-N 451.859 4.188 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 409131340 IROHDELIBBPJLO-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(C)cc1 409135344 YNMWWVMKQPHHLC-RQZCQDPDSA-N 492.347 4.466 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409226391 VQFXZJMVCCOBKJ-NVMNQCDNSA-N 492.912 4.096 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2Cl)C1=O 409247933 IQQXHTWXSBVSQA-GIJQJNRQSA-N 462.911 4.041 0 40 JIAB COc1ccc(NC(=O)C[C@H](c2ccsc2)n2cccc2)cc1N1CCCCS1(=O)=O 524734333 UGOJFSCNSQRCHH-LJQANCHMSA-N 459.593 4.106 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3cn(C)nc3C)Cc3ccccc31)N2CC 643577961 JIRNFMVFHFCFJF-RPBOFIJWSA-N 479.669 4.080 0 40 JIAB O=C1c2ccccc2C(=O)N1c1cccc(C(=O)N2C[C@H]3CC[C@H]2[C@H]2CN(Cc4ccccc4)C[C@H]32)c1 656409070 SMZGORAFRDKRSL-HJCWDVFASA-N 491.591 4.470 0 40 JIAB O=C1O[C@@]2(CCCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)CN1c1ccc(F)cc1 2037846138 QCMAXPKUWNFLJN-RUZDIDTESA-N 470.516 4.421 0 40 JIAB CCCc1cc(C(=O)N2CCC3(CC2)C[C@@H]([C@H](O)c2ccccc2)N(Cc2ccccc2)C3=O)on1 2037873403 HVRLAFHSEHTATN-AZGAKELHSA-N 487.600 4.384 0 40 JIAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1 800242 IPSDOIIMONVCIC-SFHVURJKSA-N 456.486 4.461 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 926196 BDGMYECCUZTZJM-UHFFFAOYSA-N 464.573 4.116 0 40 JIAB CC(=O)c1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 1018489 KQYJBGCHUZMTLC-UHFFFAOYSA-N 450.560 4.070 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CSc1nnc2ccccn12 1746539 XEBFSNUOVWSOLO-UHFFFAOYSA-N 498.586 4.383 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nnc2-c2ccccn2)cc1 2226044 JCLNQFPBUUDOLP-UHFFFAOYSA-N 453.474 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(CCCOC(C)C)c3nc4ccccc4nc23)cc1C 2401505 UOJLUQJBESNWCR-UHFFFAOYSA-N 452.580 4.431 0 40 JIAB NS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)sc2c1 2474919 CIDNMLHTSOMMKY-UHFFFAOYSA-N 460.540 4.411 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccncc1 2618990 MZBFSSKXBKSMJF-UHFFFAOYSA-N 490.614 4.018 0 40 JIAB O=C(COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2)NC1CCCCCCC1 3509622 KPXKUXDSZKDAPF-UHFFFAOYSA-N 451.519 4.075 0 40 JIAB CC(C)CN1CN(c2ccccc2)C2(CCN(C[C@@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O 3593397 PWWHDTGZOLYQTO-NDEPHWFRSA-N 495.639 4.253 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)cc2)nc1C 3643312 AYBMDHWJYNFAID-SFHVURJKSA-N 462.483 4.103 0 40 JIAB O=C1CN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2ccccc2)c2cc(Br)ccc2N1 3656788 MRERIHABIIONLX-OAQYLSRUSA-N 475.339 4.321 0 40 JIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 4123105 NQUYUSUQKWJBIV-FOCLMDBBSA-N 470.598 4.175 0 40 JIAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 6193262 HUJYDYWJPUYNAF-UHFFFAOYSA-N 464.679 4.406 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1 8686654 RNQKPQAFZMVUOI-UHFFFAOYSA-N 455.536 4.332 0 40 JIAB aggregator CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c1C 8723967 IOAIQLLVIUYZGG-IBGZPJMESA-N 465.623 4.433 0 40 JIAB COc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1 8747592 OJEGDJZUGJVPBZ-OAHLLOKOSA-N 475.530 4.186 0 40 JIAB COc1cccc(Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c2c2cc(OC)ccc2n3C)c1 8768524 RKKJFJYYWYQJTN-UHFFFAOYSA-N 475.932 4.363 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 8848812 HYSWXKQZJAPJQS-QGZVFWFLSA-N 485.606 4.392 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 9053624 MBZVCMMOGLRTPW-TZYHBYERSA-N 477.634 4.500 0 40 JIAB CCOc1ccc2nc(NC(=O)C3CCN(CC(=O)Nc4ccc(F)cc4)CC3)sc2c1 9068222 OOTHYUHJCJTDAF-UHFFFAOYSA-N 456.543 4.123 0 40 JIAB CCn1c(S[C@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)nnc1N1CCOCC1 9429053 ZMZJJPTWLSYRSQ-GFCCVEGCSA-N 474.637 4.014 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(Cl)c2)Cc2ccc(F)cc2)cc1 9442235 RFMPFFDLLKKYNK-UHFFFAOYSA-N 488.968 4.189 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CSc3nc4ccccc4o3)ccc2OC)cc1 9442636 NOEGQLUIFNGIGI-UHFFFAOYSA-N 499.570 4.377 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 9446453 NTRRYSROPCYFPF-UHFFFAOYSA-N 497.573 4.358 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2ccccc2Cl)CC1 9469628 IKDYUBGUKXZYKA-UHFFFAOYSA-N 498.048 4.243 0 40 JIAB Cc1ccc(Cl)cc1N1CCCn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519185 BNKDEPDQVWJSDN-UXBLZVDNSA-N 461.953 4.114 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)c3cc(F)c(F)cc3Cl)nnc12 9672454 GORLGQSLIDPZJT-UHFFFAOYSA-N 460.868 4.379 0 40 JIAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1 9934172 ZSKJUDVBVKLCHW-QHCPKHFHSA-N 495.482 4.348 0 40 JIAB Cc1cc(C)c2c(-n3cccc3)c(C(=O)OCc3cc(=O)n4c(C)csc4n3)sc2n1 9961477 SHDVYXQGHLLWEY-UHFFFAOYSA-N 450.545 4.439 0 40 JIAB COc1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OCc1ccccc1 11000873 JCNKEPPHRCKXOW-UHFFFAOYSA-N 494.613 4.119 0 40 JIAB O=C(c1ccccc1Nc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11003450 AYZBALFMNDGMND-UHFFFAOYSA-N 453.539 4.106 0 40 JIAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCc3nnc4ccccn34)c2)cc1 11547092 HIFCPCZBODJQLM-UHFFFAOYSA-N 491.617 4.154 0 40 JIAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@H](C(=O)NCc1ccccc1)c1cccs1 12640934 IRUZWXOJFJPBAE-QHCPKHFHSA-N 479.577 4.337 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@H](c2cccs2)N2CCC(C)CC2)C(C)C)c1 12790897 UDBCJWGSLHGDHB-ISKFKSNPSA-N 487.666 4.109 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)CC2 12976139 KKEXIDZUZWWVHN-MHZLTWQESA-N 459.546 4.248 0 40 JIAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)o1 12988810 CPDGFDIVOXTXRA-MRXNPFEDSA-N 467.526 4.285 0 40 JIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12989065 TYDRDASRPYVLAY-QFIPXVFZSA-N 458.580 4.194 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13032499 FKBBBCVXAJHGFC-HSZRJFAPSA-N 463.513 4.243 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N(Cc1cccs1)C[C@@H]1CCCO1 13114913 JYQXPCUIWJEWEI-NRFANRHFSA-N 482.627 4.321 0 40 JIAB O=C(CSc1nnc(NCc2ccccc2)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13121345 GRCKOQWFKMIXLH-SFHVURJKSA-N 468.604 4.377 0 40 JIAB Cc1cccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnnn3C[C@H]3CCCO3)CC2)c1C 13504397 OCOHDSNXEJGNGK-ISKFKSNPSA-N 467.017 4.034 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)cc1 13506928 RHXXCCAECDPBMA-SANMLTNESA-N 473.573 4.460 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cccc(F)c2)N(Cc2ccco2)C[C@@H]2CCCO2)cc1 13561891 VQFMOCFHLQEBGT-LOSJGSFVSA-N 477.540 4.233 0 40 JIAB Cc1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 14154495 BTGWOHZZYRFHBW-UHFFFAOYSA-N 496.976 4.191 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)N(Cc1ccco1)C1=CCCCC1 14188541 KLVNCNLYVPUDGY-UHFFFAOYSA-N 493.633 4.335 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)o2)cc1 14903155 AIWGEYLTFLGBGI-MHZLTWQESA-N 478.545 4.411 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 19868824 SONHMNVNQKDLPX-ICSRJNTNSA-N 497.642 4.279 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004842 GMNNDYVRAGZLTA-XMMPIXPASA-N 479.602 4.099 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008165 CVXBOLUPCMOPIR-HSZRJFAPSA-N 454.567 4.479 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)NCc1ccccc1 20024797 QJVRUSBJQFORHZ-MRXNPFEDSA-N 458.967 4.318 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)cc1Br 20258407 GDRILHSBVRGOEA-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB CCc1nn2c(C)c(C(=O)Nc3cc(C)ccc3OC)nnc2c1-c1ccc(OC)c(OC)c1 20797625 LKHZYQXKRPTRQF-UHFFFAOYSA-N 461.522 4.249 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3cccc(F)c3)cc(=O)n21 21800890 KKOIQQQWSPCORL-UHFFFAOYSA-N 470.892 4.487 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 22229892 FMUDRAZGIDMEFD-QGZVFWFLSA-N 476.904 4.468 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 22567069 MTPWMZWWZNVXPF-UHFFFAOYSA-N 459.527 4.185 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 22748257 WAGBLKQQQOQHNG-UHFFFAOYSA-N 490.173 4.061 0 40 JIAB CC(=O)NCc1ccc(S(=O)(=O)NCCCN2c3ccccc3Sc3ccccc32)cc1 24689367 QULNJEXPAQTGNJ-UHFFFAOYSA-N 467.616 4.294 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCCC1 26115267 LOYVHTGQRGDJGF-UHFFFAOYSA-N 473.389 4.347 0 40 JIAB COc1ccc(-c2nc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)sc2C)cc1 32858141 OZSCHPVHMMUPME-GFCCVEGCSA-N 499.536 4.451 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1Cl 57494158 WFUBOJMGISZHMD-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2c3ccccc3[C@@H](C(N)=O)C[C@H]2C)c2c[nH]c3ccccc23)cc1 62640159 RJOPHKPUZPBPFF-NGXZDTIWSA-N 496.611 4.292 0 40 JIAB CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(F)cc(F)c2)nc1O 64774597 RXZZHHHJBQSKMU-LBPRGKRZSA-N 473.505 4.236 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)c(OC)c1 67216264 SSYXXDPELSOYHF-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB CN(C(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O)[C@H]1CCCc2ccccc21 69931006 WUMKEEAJZHNAOR-QHCPKHFHSA-N 492.645 4.070 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(OCC2CC2)nc1)c1ccc(Cl)cc1 71850281 SJDDLQHGZOZABD-HSZRJFAPSA-N 463.965 4.181 0 40 JIAB O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCC(CN2CCCC2)CC1 89779513 NIEUGBIYMJZVGJ-UHFFFAOYSA-N 495.634 4.125 0 40 JIAB COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335868 QSYYEBGXBNOMSK-KRWDZBQOSA-N 488.489 4.209 0 40 JIAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(OC[C@H]4CCCO4)cc3)C2=O)cc1 97986175 VXNWKHFKXIODBN-INKLHFNDSA-N 498.626 4.433 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2ccc(C(=O)OC)cc2)C(=O)N3)cc1 97998533 JLHGXXVXGXAXGF-HYARGMPZSA-N 478.526 4.165 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(O)cc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104224426 DLDZDCYAAKJJNG-MQXWNXJFSA-N 461.943 4.343 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)o1 106758006 QTMLLFYIJQUOEJ-UNOMPAQXSA-N 454.504 4.002 0 40 JIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 216268574 PXAKUWSSLSXLJE-HSZRJFAPSA-N 468.575 4.429 0 40 JIAB COc1ccc(CN(C)C(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 216457468 UMOLJSZNVKLPHH-IBGZPJMESA-N 498.601 4.309 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccccc4C[C@H]3C)CC2)cc1Cl 222600117 VAOOZKQNCAECNI-MRXNPFEDSA-N 462.999 4.117 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 222629782 SMYCFSXVMOHMFW-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223560649 JIRCFHBFMXPIGR-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB OCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 223630723 OTZVPDFBHAQFSN-UXHICEINSA-N 458.381 4.459 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224656815 MIODPVHHWUQPJY-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCC1 224834069 STRUJSRSADCQBX-UHFFFAOYSA-N 487.691 4.109 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224958103 VPLCTCIWZOZFRK-DEOSSOPVSA-N 478.564 4.378 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 225194198 QVURHRNYBFPXQG-KRWDZBQOSA-N 450.626 4.163 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)s1 225490694 WSZYAWLXDHOINF-UHFFFAOYSA-N 492.648 4.024 0 40 JIAB O=C1C[C@H](N2Cc3[nH]c4ccccc4c3[C@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCO2 253575566 UTTWZWHXNFXKGY-REWPJTCUSA-N 465.509 4.176 0 40 JIAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CO[C@]1(C)CC[C@H](O)C(C)(C)O[C@H]1C2 257215549 CQQRSGNPFUQRKE-HJJDGDTKSA-N 496.689 4.032 0 40 JIAB CN1CCN(C(=O)C[C@@]2(COc3ccc(Cl)cc3)CCCN(C(=O)CCC3CCCC3)C2)CC1 257309517 UBFMJTDBVVSWON-MHZLTWQESA-N 490.088 4.462 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 260899961 RBYDEXLXVNDLPI-LJQANCHMSA-N 491.635 4.226 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1Cl 408535263 VNSWMOATXSWDKK-UHFFFAOYSA-N 492.432 4.446 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1cccc(Cl)c1 408586160 MFKVNEDMIKKDBO-UHFFFAOYSA-N 473.938 4.360 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 408654595 KLPPIILMSDIKAG-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(NC(=O)C(F)(F)F)c1 408656610 FWKGSGLSLUKVAP-UHFFFAOYSA-N 473.245 4.308 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3C)c(C)c2)cc1 408675589 JHRXNNGZYRBFKF-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408976680 BRMPRAXIMZFRFJ-UHFFFAOYSA-N 458.967 4.221 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057320 KLNSRVPHFHMIBW-IZONXCODSA-O 483.375 4.327 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1Br 409125150 JHHIOIOMWPJVOZ-XYOKQWHBSA-N 465.163 4.293 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc3ccccc3c2)c1=S 409151149 AHEYGXGPABYJMD-UHFFFAOYSA-N 459.575 4.464 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)c(Br)cc1O 409168617 NADSKMCWWVYVBU-IUXPMGMMSA-N 477.336 4.147 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1Cl 409342208 ALFMYHZYXLIHKR-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB C[C@H]1Cc2ccccc2N(C(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)C1 591680588 QIIMPHAONLIZDN-KRWDZBQOSA-N 452.601 4.334 0 40 JIAB O=C1c2ccccc2OCCN(C(=O)C2CCCCCC2)CCCCC2(CO)CCN1CC2 643574915 AGYMLAWZTVCZLN-UHFFFAOYSA-N 456.627 4.263 0 40 JIAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c(=O)oc2c1 900906 CZEAWWVDYCANGF-SFHVURJKSA-N 497.617 4.312 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(OC)cc2)cc1 976894 ICSBULYRPRIXRU-UHFFFAOYSA-N 488.569 4.384 0 40 JIAB COc1cc(NC(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccncc1 1324411 NYNFIFFAZZJWBK-UHFFFAOYSA-N 456.296 4.366 0 40 JIAB Cc1ccc2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1C 1372939 LAZIVXPOQZNQKC-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 2249363 USPLDQDAZOIAOQ-IBGZPJMESA-N 478.328 4.439 0 40 JIAB COc1cc(-c2nc3s/c(=C\c4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc(OC)c1OC 2396066 ZZLUUZCXNSPSHH-NDENLUEZSA-N 495.944 4.305 0 40 JIAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1)Nc1cc(F)ccc1F 3223301 KSFMSGCDGOVYOA-FQEVSTJZSA-N 483.496 4.031 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)sc2c1CCC2 3245868 NGLBOLDDRAIAFH-CMDGGOBGSA-N 453.438 4.237 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1 3266218 MJXRIGZSXQDEHW-UHFFFAOYSA-N 468.380 4.229 0 40 JIAB COC(=O)c1sc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c(C(=O)OC)c1C 3361133 PUQMVDKKCRYROJ-UHFFFAOYSA-N 459.545 4.021 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(OC)cc3)cc2c1 6197848 MZCRWFVCUIQDKL-UHFFFAOYSA-N 452.532 4.083 0 40 JIAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)cc1 8635871 JJCJNCKRATVPSL-WPYKKVEZSA-N 451.615 4.476 0 40 JIAB biogenic,in-vitro CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)CC(=O)Nc2ccc(C)cc2)cc1 8686495 OKLZRBNTZNBZBV-UHFFFAOYSA-N 474.561 4.155 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3N3CCCC3=O)ccc2C)cc1 8746723 BXBSWBSRZCSNLM-UHFFFAOYSA-N 479.558 4.184 0 40 JIAB COc1cc(C)ccc1NC(=O)Cc1csc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1 8850257 WGFDJPMUCITPLH-UHFFFAOYSA-N 484.603 4.331 0 40 JIAB CCOC(=O)C[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccccc1Cl 8869862 YETSFNAMGSRZAE-ZQIUZPCESA-N 463.880 4.362 0 40 JIAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCC2=CCCCC2)s1 8912367 OZGFZTNFGYKWAM-UHFFFAOYSA-N 461.030 4.335 0 40 JIAB C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9057104 BOZKBJHMBWPQNU-KRWDZBQOSA-N 468.531 4.043 0 40 JIAB O=C(Nc1c(-c2ccc(F)cc2)nc2sccn12)c1cccc(S(=O)(=O)N2CCCC2)c1 9058221 FMXVSLSENQJBTB-UHFFFAOYSA-N 470.551 4.239 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1 9059794 LOOCEAQWIDKKLP-LOSJGSFVSA-N 469.541 4.403 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 9064492 JIALJINYPQMIJN-UHFFFAOYSA-N 473.467 4.008 0 40 JIAB COc1c(C(=O)NC(=S)Nc2ccccc2C(=O)O)cc2ccccc2c1Br 9064824 WCEBGCGHEFBEND-UHFFFAOYSA-N 459.321 4.436 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)COC(=O)c1cc2ccccc2oc1=O 9120162 QVYQIZAYUZLHNL-UHFFFAOYSA-N 491.327 4.134 0 40 JIAB COc1cccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 9223704 AMXXWVZVJDDIDL-JWQCQUIFSA-N 466.541 4.380 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2)cc1 9236268 ONRZGQOLIGLRAF-FGZHOGPDSA-N 485.569 4.438 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)N2CCCCC2)cc1Cl 9238761 OSRODQQIGALEBI-WOJBJXKFSA-N 469.998 4.379 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)Nc1ccccc1 9382807 VAJZRKBBLRJPDN-UHFFFAOYSA-N 473.583 4.423 0 40 JIAB Cc1cc(N2CCN(C(=O)CCc3c(C)c4ccc(O)c(C)c4oc3=O)CC2)nc2ccccc12 9486681 YYCVAPSUFRCHSM-UHFFFAOYSA-N 471.557 4.253 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1 9495483 XLAXXRHUMXGWGI-AREMUKBSSA-N 482.584 4.020 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(Cl)c(Cl)c1 9507444 JMEYVPLWDUOBDR-UHFFFAOYSA-N 473.378 4.054 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3ccccc3c2=O)cc1 9540535 PBSALEUQQFJWRS-UHFFFAOYSA-N 459.571 4.235 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(Br)cc2Br)c1 9562194 IWOPUYGYAZWZBO-UHFFFAOYSA-N 493.246 4.271 0 40 JIAB COc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 9583443 ZLESQWUPPCIPAL-UHFFFAOYSA-N 478.614 4.432 0 40 JIAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccc2ccccc12 9593152 SAEMOJXMEDHUHH-MRXNPFEDSA-N 458.967 4.005 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9593501 APHFQZHRNATVOL-NSHDSACASA-N 469.564 4.262 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 9815535 KFFIEOWCXASSFN-UHFFFAOYSA-N 473.558 4.281 0 40 JIAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl 9831348 RONCYDUMAWJABY-UHFFFAOYSA-N 485.975 4.189 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3F)c2)cc1 9882091 JYPQDCJRMIILJF-UHFFFAOYSA-N 456.539 4.288 0 40 JIAB Fc1ccc(-c2cnc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1 9882216 ILDBVFGJQDXDHR-UHFFFAOYSA-N 451.527 4.249 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2cc(OC)c(Cl)cc2OC)S(C)(=O)=O)cc1Cl 10324988 MHWXJHQTDUISIV-UHFFFAOYSA-N 491.393 4.204 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 10674002 BRGODFPAYFBSDV-UHFFFAOYSA-N 463.372 4.140 0 40 JIAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 10693555 PTHNKJXAQDYRGJ-UHFFFAOYSA-N 469.390 4.377 0 40 JIAB Cc1cc(NC(=O)Cc2cccc3ccccc23)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444335 FXMSCPSVKCMWMB-UHFFFAOYSA-N 493.502 4.076 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1OC 12710016 QUZWODCJHZPZHC-UHFFFAOYSA-N 494.592 4.074 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)CC2)cc1 12740929 PJLJWUCFQHQAKX-QFIPXVFZSA-N 456.970 4.225 0 40 JIAB COc1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 12803104 OMEZLORYHWKCQB-BUHFOSPRSA-N 462.524 4.048 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2sc3cccc(F)c3c2COC)CC1 12912047 OGKHJPSLBKIQDK-UHFFFAOYSA-N 469.582 4.146 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1 12998897 ZABMBDROVYIHCI-IBGZPJMESA-N 450.560 4.177 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H](Sc2nnnn2-c2ccc(Cl)cc2)c2ccccc2)cc1 13028301 FZVQUCBSWBKSCX-NRFANRHFSA-N 486.022 4.436 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13506539 XUVOWWRGZHZFCU-VWLOTQADSA-N 490.629 4.405 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506591 NZIGLXCTYSKAHP-HSZRJFAPSA-N 483.565 4.039 0 40 JIAB CC(C)OCCCNC(=O)c1c(N)n(Cc2ccccc2Cl)c2nc3ccccc3nc12 13776813 BCDPTCDMXBXNLC-UHFFFAOYSA-N 451.958 4.413 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc(Cl)cc1 14276592 BJQSUCDWCUOLIB-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1 15020383 MYARMSDWGUYRGM-IAGOWNOFSA-N 486.569 4.399 0 40 JIAB CCCC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 15772124 YLMLFBQDKOEMOT-UHFFFAOYSA-N 454.552 4.294 0 40 JIAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)COc2ccc(Cl)cc2)c2cccs2)cc1 15780767 DUSWPMXYGWCDNS-FQEVSTJZSA-N 465.980 4.120 0 40 JIAB CCc1cc(C)cc(OC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3cc(=O)[nH]n23)c1 15862898 SKCAMLLKXCELIP-UHFFFAOYSA-N 454.939 4.307 0 40 JIAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 16097092 PKPNSBCJTYCGAU-UHFFFAOYSA-N 473.395 4.112 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 16692706 BKXKLQTWWVCIQC-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccccc1C(=O)O)c1c(C)[nH]n(-c2ccccc2)c1=O 19800849 UHIJYWDECJWNMU-UHFFFAOYSA-N 480.524 4.140 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19818274 XBASKMCQUDTQPC-GOTSBHOMSA-N 465.550 4.215 0 40 JIAB C[C@@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(Cc4ccccc4)CC3)sc2C1 19831753 RHTLUICCYRZTPP-MRXNPFEDSA-N 460.694 4.042 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014905 OSOCMRVPNMGBBI-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CC(C)c1ccc(-n2ncc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2-n2cccc2)cc1 22570691 GCMYFWBROXCPSP-UHFFFAOYSA-N 497.599 4.473 0 40 JIAB Cc1ccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1C 23050473 UVXGTVPPPPVBRX-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB O=C(c1ccccc1OC[C@@H]1CCCO1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 23671305 XRCDVVXZUQGMLA-QFIPXVFZSA-N 463.603 4.326 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)[C@H](C)NC(=O)c3ccc4nc(-n5cccc5)sc4c3)c2c1 32072981 YXWGCTGYFMPQRT-INIZCTEOSA-N 487.585 4.054 0 40 JIAB CCOc1cccc2cc([C@@H](C)NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)oc12 32744957 WYNWBFFJGNFPLP-MRXNPFEDSA-N 472.563 4.116 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1cccnc1 33407707 GLXFGFKONZIHKU-QRVIBDJDSA-N 472.570 4.110 0 40 JIAB Cc1cc(NC(=O)c2cnn(C)c2C(=O)Nc2cc(C)nn2C2CCCC2)n(C2CCCC2)n1 36617910 NICAAMNSEAZWFM-UHFFFAOYSA-N 464.574 4.165 0 40 JIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 37243117 UWAISZMPTIQGJB-QRLWHIHSSA-N 465.546 4.341 0 40 JIAB biogenic Cc1c(Cl)cccc1NC(=O)CNC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 40020237 UYKJFNHXTFJZOR-INIZCTEOSA-N 471.888 4.225 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3ncn[nH]3)cc2)cc1 40135069 POGBNXQZYRAHCI-UHFFFAOYSA-N 465.560 4.317 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC 40313392 LFOKZWQYEPIHAH-SVBPBHIXSA-N 483.568 4.455 0 40 JIAB biogenic CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089767 HDQLJCRJXYACRQ-UHFFFAOYSA-N 481.940 4.355 0 40 JIAB CCc1ccccc1OCC(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41089790 WYPUFMGQDZUHKI-UHFFFAOYSA-N 495.967 4.284 0 40 JIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44884039 YTYWFCUNYQMPCM-GOSISDBHSA-N 462.984 4.440 0 40 JIAB C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C[C@H](c2ccccc2)O1 48356252 CFLFOJAWFRFHCS-NTKDMRAZSA-N 450.560 4.114 0 40 JIAB O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2nsnc2c1 57315658 SALCBAAJZXHXJY-UHFFFAOYSA-N 465.951 4.205 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)c1 57316364 FQVJYKDADMKYOZ-UHFFFAOYSA-N 466.592 4.331 0 40 JIAB O=C(NC1CCCCC1)[C@@H]1CCCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)C1 58102035 ZABRIPAUDAYNCH-GOSISDBHSA-N 481.058 4.114 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1)c1nc(-c2ccncc2)no1 58244393 RPBRKIFUICIZDZ-HNNXBMFYSA-N 458.874 4.062 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC(C)C)cc3)Oc3ccccc32)cc1 64986326 PKYHDBPJKLXCJG-DEOSSOPVSA-N 482.558 4.077 0 40 JIAB CC[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)Cc1cccc(OC)c1)CC2)c1ccccc1 84734693 LUKOXWGHDHQISN-XMMPIXPASA-N 471.557 4.033 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2ccc(F)cc2)cc1 113937021 BTQRQPRUTYFIFD-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118926938 WGNIKHUCDAWZRV-LUWBJXLVSA-N 476.610 4.107 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 222925906 ODEZHMQXDGDIMV-QGZVFWFLSA-N 482.939 4.484 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)c1ccc2c(c1)CCCC2 223002804 PVFIFAFSWLTMQK-LJQANCHMSA-N 470.635 4.169 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 223092617 IILVNCDSBPKZKJ-GOSISDBHSA-N 467.791 4.343 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccccc1 223506644 PLYPGELCNWPDQM-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCOCc2ccccc2)cc1 223759946 RSJZIRFIWJYCTN-UHFFFAOYSA-N 472.994 4.253 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 224186359 WUARXSVJOHPARY-RUZDIDTESA-N 468.594 4.257 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)c1ccccc1 224573295 UVAOASPJNWLPBD-UHFFFAOYSA-N 478.614 4.131 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)c(C)c3)ccc21 225096011 NNHITBOHIRAERV-UHFFFAOYSA-N 467.572 4.444 0 40 JIAB CCc1ccc(CC)c(CNC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c1 225364790 SEUBEFYGHGQWQW-UHFFFAOYSA-N 460.665 4.250 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 226088074 QGZYQQISAAPQTB-INIZCTEOSA-N 451.386 4.105 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)cn1 257234914 GVOYEOPWEOOUEO-XMMPIXPASA-N 464.909 4.472 0 40 JIAB Cc1cc(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(F)c2)C3)nc(N2CCCCC2)n1 257243504 IHIAQHGYYGDIFU-JOCHJYFZSA-N 452.574 4.168 0 40 JIAB Cc1ccc(C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1NCc1cccnc1 257257174 KOJRWAXJEFDCMJ-MUUNZHRXSA-N 470.573 4.282 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CN3Cc4ccccc4C3=O)C2)n1 257259748 KZUGUZBHRZODDD-HXUWFJFHSA-N 490.007 4.225 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1Cl 408561492 TVUWFSJHQREOMK-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408594548 TZLBYYOBAYJSMS-PJQLUOCWSA-N 485.707 4.212 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@H]12 408623640 RLCIGJGYYUBHJG-BBYYJEGRSA-N 479.532 4.392 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(C)cc2)cc1 409062228 QEPVIGHQQNJYEM-MNSXOOQPSA-O 456.566 4.143 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C1=O 409125437 MKYYGCXBQVRVGE-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409127111 OYHUWMLFVGBMDQ-QGZVFWFLSA-N 495.605 4.085 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2C)S(=O)(=O)c2ccccc2)cc1 409267356 UCCXKNPQCZDOTN-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 409408003 BKHBODTUPNYWGH-FQEVSTJZSA-N 479.602 4.027 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3cccnc3)Cc3ccccc31)N2CC1CC1 643577295 HGWUKJJZISZGKD-FTJBHMTQSA-N 460.622 4.043 0 40 JIAB O=C(CN1CCC[C@](O)(COc2ccc(F)cc2)C1)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21 2037915960 DWZNHJDVCBSARL-POGFHVCPSA-N 466.578 4.034 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 666060 FHVFIWZZDIBONV-FQEVSTJZSA-N 457.530 4.007 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2CC)cc1 687501 FRKKBGVYAPLLAI-UHFFFAOYSA-N 473.986 4.011 0 40 JIAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)ccc1OCc1ccccc1 956685 NVOZTFBSBBFHPS-HSZRJFAPSA-N 460.559 4.101 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 1000089 WSUWUVSLYRROAJ-LJJBLSSYSA-N 489.984 4.429 0 40 JIAB COc1cc2cc(CN(CCc3ccccc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 1335742 RLZNONRRZFQTMS-UHFFFAOYSA-N 471.557 4.500 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)o2)s1 2074249 MUOASBRRINTOEC-UHFFFAOYSA-N 466.548 4.134 0 40 JIAB COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)cc(OC)c1OC 2096682 RSGQQSJFBZTQQV-GNMGOMLTSA-N 482.577 4.179 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 2429702 NAPWZHSPJUSRDX-SUWCGCSTSA-N 476.747 4.078 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(N2CCOCC2)cc1 2646377 YUIMLAIUQMILTD-OAHLLOKOSA-N 457.987 4.091 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)n1 2655681 SOIWFWAHIMJJNW-ZHACJKMWSA-N 459.531 4.148 0 40 JIAB O=C(CS(=O)(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)Nc1ccc2c(c1)OCO2 2722301 VOVVUKYSDBHEDV-UHFFFAOYSA-N 482.945 4.484 0 40 JIAB O=C(C(=O)N1CC=C(c2ccccc2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015506 PJNDKHIRUYHBSR-UHFFFAOYSA-N 455.558 4.152 0 40 JIAB Cc1cc(Br)c(NC(=O)COC(=O)c2cc3ccccc3oc2=O)c(Br)c1 3262297 FOEZLBDKZWADNO-UHFFFAOYSA-N 495.123 4.422 0 40 JIAB COc1ccc(C(=O)c2sc(NCc3ccco3)c(C(=O)NCc3ccco3)c2N)cc1 3277082 WGPXFKASXDGQPA-UHFFFAOYSA-N 451.504 4.298 0 40 JIAB C[C@@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1 3335772 YPYMDDRJSAEWCT-XYDKVEKUSA-N 487.556 4.314 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)CCCOc3cccc(Br)c3)sc2c1 3549796 SJGPQZNTQXASIF-UHFFFAOYSA-N 469.382 4.260 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 8399294 XXJMXNUINAUKGC-LPYMAVHISA-N 489.503 4.253 0 40 JIAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CC[C@@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 8694605 NLMAFLBVOBFTMF-MCQPEXAWSA-N 451.526 4.265 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)c1 8823244 YFJHPEUYEIJJAZ-UHFFFAOYSA-N 464.956 4.192 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H](C)c1ccccc1 8824969 MCURPGGLXBFJBO-AUUYWEPGSA-N 475.463 4.313 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)c1 8832771 VABLFUDXZPHJLK-UHFFFAOYSA-N 494.646 4.399 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 8850593 HJMGWWBZLPFRDR-UHFFFAOYSA-N 484.603 4.412 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCCc3ccc(Cl)cc3)cs2)cc1 8851653 LUJDDLJOYYERPS-UHFFFAOYSA-N 476.023 4.437 0 40 JIAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2Oc2ccccc21 8961096 SKNCWROYNYKIHI-UHFFFAOYSA-N 451.504 4.218 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(=O)O)cc1Br 8983481 ILKRDFAPEZNBQM-UHFFFAOYSA-N 457.733 4.326 0 40 JIAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 9190743 RCARUZZJOGVVEF-MUUNZHRXSA-N 464.569 4.452 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9238683 CGBYNHJWKVIBJP-DHIUTWEWSA-N 471.586 4.338 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)c1C 9284488 BFONYFINWWXZDX-VQHVLOKHSA-N 451.466 4.191 0 40 JIAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1-c1ccc(Cl)cc1 9335113 QAPDDSZUJOZUHB-UHFFFAOYSA-N 471.904 4.468 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1 9341542 DULLDUGQRBZRAU-HFJWLAOPSA-N 489.572 4.397 0 40 JIAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1Br 9356437 KXTSHLGVORZFMK-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB COc1cccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3-n3cncn3)s2)c1 9469174 NNPPTBZTTKREAM-UHFFFAOYSA-N 473.971 4.255 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1 9596296 HWSYIPCKWKWITO-LZCJLJQNSA-N 466.921 4.278 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2cccc(NC(C)=O)c2)s1 9600043 KQAYTGQYIFYJKX-UHFFFAOYSA-N 491.982 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)C2)cc1 9741249 NRVMSDZOKORTDV-DYESRHJHSA-N 485.631 4.069 0 40 JIAB NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(Oc2ccccc2)c1 9778466 PQYMRFDHCFWTEU-XMMPIXPASA-N 460.534 4.054 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)OCc3nc4sc5c(c4c(=O)[nH]3)CCC5)c2Cl)cc1 9791366 ZDIXYXIHBPFAKO-UHFFFAOYSA-N 468.966 4.345 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(F)cc1 9856869 WAGQIPGLUCSLBV-UHFFFAOYSA-N 480.517 4.011 0 40 JIAB CSc1ncc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)n1-c1ccccc1 9858631 KCPMIWSHTIIXNA-UHFFFAOYSA-N 464.469 4.204 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 10140894 ZUPJRYIPNWWPHM-GOSISDBHSA-N 468.623 4.061 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)cc1 10156772 MYJIKULKMMNCSY-UHFFFAOYSA-N 454.313 4.406 0 40 JIAB COc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1 10219295 KATRHEDMNUQWJM-UHFFFAOYSA-N 473.395 4.055 0 40 JIAB CSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)o1 10434378 SZIIYROCSXPAOS-UHFFFAOYSA-N 472.592 4.194 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nncn2C)cc1 10800460 KLUZCISXTIWEAH-HSZRJFAPSA-N 457.559 4.447 0 40 JIAB COc1ccc(CCC(=O)Nc2cc(C3CC3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1 12129053 WIESXWZTWLOCOY-UHFFFAOYSA-N 455.518 4.080 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 12378023 SRYQFRWLLITXMF-XOYGFPHKSA-N 464.562 4.061 0 40 JIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 12552160 PGTNTWPSMDMVBM-LBPRGKRZSA-N 451.957 4.241 0 40 JIAB CCCn1c(CCC(=O)NC2CCCCCC2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 12582183 DVTXFCKEOHAALX-UHFFFAOYSA-N 462.660 4.248 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1cc(Br)ccc1I)c1ccccc1 12601968 KVNLHRNHVRTENQ-MRXNPFEDSA-N 496.146 4.307 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)c1 12799150 LBISVTNBIZXSBJ-UHFFFAOYSA-N 455.605 4.119 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@H](c1ccccc1)c1cccs1 12873843 NAQCHPCOUGKPGN-RUZDIDTESA-N 499.658 4.249 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCCCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12877340 MWTIDWXTWRCUIB-NRFANRHFSA-N 466.578 4.243 0 40 JIAB biogenic Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507625 DCLMORCBRSHVBC-VWLOTQADSA-N 477.561 4.443 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 13649363 PCCWCNSZPOFDCC-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)c1 14128874 GKJMAQKPDZPWTQ-UHFFFAOYSA-N 479.558 4.004 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2Cl)cc1 14181042 PHOZPFRCPDUVPK-UHFFFAOYSA-N 457.018 4.456 0 40 JIAB COc1cc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OCc1ccccc1Cl 14200380 PLLDPXXJGYPXEH-UHFFFAOYSA-N 471.941 4.073 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 14336004 FORZUKRKEGIMLJ-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc4c(c3)OCCO4)S(=O)(=O)CC)ccc21 14398289 AWKXNQSVJCWUQG-UHFFFAOYSA-N 493.585 4.380 0 40 JIAB C[C@@H](CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1 14506335 OXVYNHHCUSBWMP-NRFANRHFSA-N 452.558 4.423 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c(C(F)(F)F)c1 14806801 NFUFOBNDFBATQZ-UHFFFAOYSA-N 458.440 4.352 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)SCc2cc(OC)c(OC)cc2Br)cc1 15495317 RMEHQJJFFNUFOS-AWEZNQCLSA-N 468.413 4.456 0 40 JIAB C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1 15970308 DROJOGMMZLHURQ-YJIIWGRFSA-N 496.611 4.149 0 40 JIAB biogenic Cc1c(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)oc2cc(Br)ccc12 16806609 XYBQQBPRFAKYBI-MRXNPFEDSA-N 480.355 4.472 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 17721870 FJIVOAWQTRMBDA-RQTOMXEWSA-N 474.513 4.072 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@H](C)c3nnc(-c4cccs4)o3)nc2c1 17742844 JPVAZQFNYYQVGB-HIFRSBDPSA-N 498.586 4.327 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499603 HVWMXPBDGRFLGY-VWLOTQADSA-N 485.636 4.188 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c3ccccc3nc(-c3ccccc3)n12 19625754 FJYVTSSYQPDMNB-UHFFFAOYSA-N 469.526 4.462 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(C)c1 19929737 XJAYWGGSQRXOJD-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB COc1ccc(CN2C(=O)[C@@](NC(=O)c3cccc(C)c3)(C(F)(F)F)N=C2c2ccccc2)cc1 19938874 IQMWHYGVHDIYBJ-RUZDIDTESA-N 481.474 4.481 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(OC)cc1 20493428 WGKXEBMKNUUSBJ-HXUWFJFHSA-N 453.004 4.471 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Br)o2)c(OC)c1 21571360 MOELMCJGCPGEAQ-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 22428449 TUHFNNWLAJAUHR-UHFFFAOYSA-N 483.977 4.301 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc(F)cc1 22605977 GESPXDHDOFCAOZ-QGZVFWFLSA-N 474.529 4.187 0 40 JIAB COc1c(C)cc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1C 22767539 UKNJPUTUMMYMMU-HSZRJFAPSA-N 456.633 4.451 0 40 JIAB CC(=O)N(c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccccc1F 23354426 SIXBQYXKHRBCOF-UHFFFAOYSA-N 468.554 4.013 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1 23652139 JWPYYNXZADVXAH-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@@H](C)CC5)CC2)c(OC)c1OC 24013492 NCQGQPNZOZUXHF-SFHVURJKSA-N 477.605 4.277 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)CN3C(=O)NC4(CCC(C(C)(C)CC)CC4)C3=O)c[nH]c12 24720180 DMZIRIFTTAHHLE-UHFFFAOYSA-N 481.593 4.373 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4ccnc4)nc3)[C@@H]2c2ccccc2OC)cc1 24749878 LGXXHVAHQPYIKO-KCWPFWIISA-N 497.555 4.408 0 40 JIAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)O 33399840 FQVNXADKEDZIMG-DHDCSXOGSA-N 464.293 4.162 0 40 JIAB C=CCOc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl 33660653 VYIKFYHEDMULHX-DHDCSXOGSA-N 451.262 4.031 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccccc2)cc1C 33862547 OPMHYZCWHXAKDX-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)COc1ccccc1C 34716033 QKRLDKKWNLHCMJ-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 44074913 BDSYKGHYMJNPAB-RRTNKNGJSA-N 484.967 4.051 0 40 JIAB COc1ccc(CN(CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)Cc2ccccc2)cc1 48299623 LGCZFWQBSRTQDE-UHFFFAOYSA-N 474.529 4.332 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(SC4CCCCC4)nccn3c2=O)c(Br)c1 49009000 YZPZSKUPFZWWAA-UHFFFAOYSA-N 476.400 4.025 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 57303831 CSHIWCSLNXRMFC-DEOSSOPVSA-N 483.659 4.488 0 40 JIAB C[C@H](N[C@@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 57315222 JYLIYMKGLDOENW-IRXDYDNUSA-N 450.004 4.192 0 40 JIAB CN(Cc1ccccc1NCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)C1CCCCC1 57585543 JICYYQOGBWYAED-DEOSSOPVSA-N 475.699 4.211 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)Cc2ccccc2)cc1OC 59516203 MSAWFZDWLNIKKY-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COCCCNC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2 62001637 NIKNNZYUDOGDHB-UHFFFAOYSA-N 451.519 4.095 0 40 JIAB biogenic CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)NCc1ccccc1Br 71327913 CWWXOMYMSZZCFS-UHFFFAOYSA-N 468.395 4.303 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O 72280587 YVAFPIQHZQYODW-QHCPKHFHSA-N 457.530 4.025 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)c2ccccc12 95369477 QZKMSMORSNJRDA-GOSISDBHSA-N 454.596 4.125 0 40 JIAB COc1ccc2c(c1)c(CC(=O)N[C@H](C)[C@@H](C)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 97552125 LCPAAWPEKOOLDI-QZTJIDSGSA-N 498.023 4.068 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)C1=O 97658186 QBEWJNRUHOQDPH-LSLTVCJOSA-N 498.583 4.256 0 40 JIAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21)Nc1ccc(Cl)c(Cl)c1 102001429 YSXZXHGSMKLHOK-CVEARBPZSA-N 487.130 4.232 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 106745069 INCSAXAFCKDTGK-MFOYZWKCSA-N 480.311 4.377 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)C1=O 205691092 BDRAUWIZWWSTFG-FYJGNVAPSA-N 482.558 4.427 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222593022 ACTHKNWCEUJSOR-QFIPXVFZSA-N 483.996 4.048 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223231925 CMTZVPZXXDCRDA-QFIPXVFZSA-N 461.537 4.273 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C(C)C 223388779 SJGOPEIHJOSGPS-WOJBJXKFSA-N 458.624 4.405 0 40 JIAB COc1ccc(CN(C(=O)C(C)C)[C@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1 223556564 COKLJVWMYRGAQG-SANMLTNESA-N 474.557 4.466 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(C)C 223662840 GIRRXWBCUSINTP-UHFFFAOYSA-N 466.625 4.102 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(COC)c2)c2ccc(F)cc2)cc1 223911446 ISBGATPWMWNTHF-UHFFFAOYSA-N 472.538 4.205 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 223946376 LJSBOJVPPFJZRJ-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccccc3Cl)c2)CC1 224108011 OUIGNHXXEJSTLN-UHFFFAOYSA-N 471.406 4.223 0 40 JIAB Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1S(=O)(=O)Nc1ccccc1 224607669 CPQGCGBGCBKCFW-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB C[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224630683 GEBPLDBMZNSKFH-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 224831068 YZHRVKXRVOGVBI-RPWUZVMVSA-N 457.559 4.462 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225117191 WCTQYLFAWSPNAO-INIZCTEOSA-N 482.027 4.228 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1NC(C)=O 225181090 ZDIIQGLBIRXDSM-UHFFFAOYSA-N 451.595 4.125 0 40 JIAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225744349 JNSASCOLPDZXJC-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)cc3)ccc21 408597023 VQLODUBIOLGXQR-MRXNPFEDSA-N 451.548 4.129 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)c1 408603929 GLIXYVQSAOIMSG-UHFFFAOYSA-N 479.602 4.357 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1cc(Cl)ccc1Cl 408643664 BHDJKLASIZHXJV-UHFFFAOYSA-N 466.342 4.492 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408655353 ROTBHLQEQYFRAZ-TYCQWZJGSA-N 450.922 4.310 0 40 JIAB O=C(COC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccc(F)cc1 408659675 MPHMYXKWYWCDTP-UHFFFAOYSA-N 494.089 4.217 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@@H]2C1 408665968 RAVOLSAAWTTZOE-JSNMRZPZSA-N 488.462 4.427 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 409120406 ZILUJNCYYGHMHL-UHFFFAOYSA-N 487.984 4.023 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccccc1N1CCOCC1 409217092 RMIKVBTUXZRFMW-KQWNVCNZSA-N 489.553 4.458 0 40 JIAB CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 643551137 XXUVZFIANNFERG-MRXNPFEDSA-N 469.973 4.280 0 40 JIAB Cc1cnc(C(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)cn1 643568194 OBVZIPORDWQCFC-UHFFFAOYSA-N 480.568 4.489 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CCc3nc4ccc(Cl)cc4[nH]3)[C@H]1CCCC(=O)N2 2037818735 VKIYGBYZSYEKOH-GSPPDTAYSA-N 464.997 4.420 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 924126 BTDINSFKKIAXBO-UHFFFAOYSA-N 478.662 4.320 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 990378 NTMLPPUPMZDPGH-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB Cc1ccccc1N1CCN(C(=O)COc2ccc(Br)cc2Br)CC1 1440565 PTFCIBHXCZLZNW-UHFFFAOYSA-N 468.189 4.248 0 40 JIAB O=C1O[C@H](N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Br)cc2Br)c2ccccc21 2096303 ZIQVPSVTTNHPTH-QAPCUYQASA-N 494.139 4.010 0 40 JIAB biogenic CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)c2)C1=O 2098574 PQCSDZNPLXXHRQ-IGKIAQTJSA-N 459.590 4.368 0 40 JIAB biogenic CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 2359089 IYNGIUYZYRGOIN-UHFFFAOYSA-N 459.593 4.105 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(OC)c1 2691454 XHAYKVNHLWJDRK-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)Cn3cc(C(F)(F)F)ccc3=O)cc2)cc1 3324833 AIJYMEBIOQBELJ-UHFFFAOYSA-N 459.424 4.157 0 40 JIAB CCCCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nc2cc(S(N)(=O)=O)ccc21 6153420 SQWUBBSJZFMUGE-CYBMUJFWSA-N 491.664 4.252 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccc(C)c1)n2CC 6153651 VMMFNHCSUJIBLM-UHFFFAOYSA-N 460.625 4.126 0 40 JIAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc(OC)c1 8583837 YQVTXXOTAHGUBE-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4cncc4C)nn23)c(C)c1 8609673 ASRCUBAMNTYYMI-UHFFFAOYSA-N 471.590 4.373 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c(C)n1C[C@@H]1CCCO1 8718652 QUGISPZUYZYGKM-DCFHFQCYSA-N 459.546 4.087 0 40 JIAB CCNC(=O)CSC1=N/C(=C\c2ccc(O)c(OCC)c2)C(=O)N1c1ccc(OC(F)F)cc1 9031596 JFUMRKSGDVNZHR-BOPFTXTBSA-N 491.516 4.005 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 9207496 QGQHQWBUEMADDD-MRXNPFEDSA-N 483.569 4.240 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(OC(F)F)cc1 9223516 XXORUHAORMSHOT-UHFFFAOYSA-N 454.495 4.114 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)s2)cs1 9376914 HHDUKWAMKDRGKO-UHFFFAOYSA-N 473.601 4.182 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9481856 VRMBXYODPOOLQV-RMKNXTFCSA-N 476.602 4.023 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc(OC)cc4)cc3)cc2C1=O 9499745 UGQMJPPPJLVBGQ-UHFFFAOYSA-N 460.486 4.372 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9671612 LOQJLKRXYHPDDC-HXUWFJFHSA-N 482.583 4.226 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4cc(C)ccc4C)cs3)CC2)cc1 9685326 UDKIOFPSDLYHKH-UHFFFAOYSA-N 485.631 4.475 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1 9694978 OGAQBBLMBWSKLS-UHFFFAOYSA-N 480.995 4.481 0 40 JIAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(F)cc1 9702688 QPJXQNNROVAXIP-JKSUJKDBSA-N 466.509 4.177 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@H](C)c1ccc(F)cc1 9702691 QPJXQNNROVAXIP-CVEARBPZSA-N 466.509 4.177 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)CN(C)S(=O)(=O)/C=C/c3ccccc3)n2c1 9715208 FAMDXSKUGSSKFP-FOCLMDBBSA-N 460.559 4.181 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9789063 MWPXTQCKQUUQCU-WIOPSUGQSA-N 459.527 4.167 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2N2CCOCC2)cc1 9858047 VXXXTSUCRYWNRU-UHFFFAOYSA-N 475.574 4.319 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)N[C@@H]1CCCc2ccccc21 9884138 BYTGMUANGYGUBM-JOCHJYFZSA-N 488.927 4.491 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1OC 9935300 IEAALVRBMAGCIB-UHFFFAOYSA-N 495.582 4.282 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 10214636 DEEJYCCXESAMCJ-KRWDZBQOSA-N 485.009 4.277 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 10448782 HKKFSJHRHISRIO-UHFFFAOYSA-N 458.967 4.494 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C 12541616 BDRJLGSWEBOMMO-FQEVSTJZSA-N 492.569 4.124 0 40 JIAB O=C(Cn1c(Cc2ccccc2)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12623187 KYISIOZVDUPLQD-UHFFFAOYSA-N 488.613 4.440 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12712284 MSWLAJBCJDCXON-CRICUBBOSA-N 472.593 4.010 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 12713596 SCMKMNTWVLIQLM-RUZDIDTESA-N 491.542 4.394 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)N[C@H](C)CCC(C)C)nc2c1 12765733 YTLHMNASDHXHDI-QGZVFWFLSA-N 467.591 4.205 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 13128227 SLTOQBBWYVZALP-UHFFFAOYSA-N 497.646 4.042 0 40 JIAB CCC(=O)Nc1cc(C(=O)CSc2nnc(-c3ccccn3)c(-c3ccccn3)n2)ccc1OC 13566516 VMRVISAXTHBTAG-UHFFFAOYSA-N 486.557 4.328 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 13677185 SSXOOFQQESYZMD-HNNXBMFYSA-N 484.405 4.132 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 13845061 ZKADMSUKKWQARV-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 13858152 SGAAJVOMERHURJ-CQSZACIVSA-N 462.921 4.262 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(-c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)cs2)c(C)c1 14077375 UIWGEWBYKMGCJE-SFHVURJKSA-N 457.621 4.386 0 40 JIAB CC[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1ccc(Br)cc1 15043909 SINRWMSVDNPKHG-LJQANCHMSA-N 474.399 4.073 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2cccc(S(C)(=O)=O)c2)S(=O)(=O)c2ccccc2)cc1 16783691 CYPDLULCIRZFSQ-UHFFFAOYSA-N 486.615 4.048 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 16840536 CDHWNZSIXYRGLH-UHFFFAOYSA-N 486.553 4.391 0 40 JIAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18128844 CKVGSLAKNHETNL-SMIHKQSGSA-N 494.931 4.417 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 18213597 XGGLKTHYRFXFDR-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB O=C(c1ccc(Oc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19366184 NJOSICCSVABOEX-IZLXSDGUSA-N 472.585 4.436 0 40 JIAB COc1cccc(C2=NO[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1OC 19894443 HLUXBYMANNRPRS-SANMLTNESA-N 485.584 4.131 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 20010022 ILUOIZGJQKYQMF-PKTZIBPZSA-N 499.032 4.432 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(Br)c1 20021300 SKHMPVNZTHBXOM-KRWDZBQOSA-N 495.439 4.270 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3F)c(C)c2)cc1 20022543 LITZAFGSDDLDSZ-UHFFFAOYSA-N 476.501 4.490 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(Cl)cc2C)cc1 20236294 VQMWVGYIGBZHKV-UHFFFAOYSA-N 490.050 4.456 0 40 JIAB O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20452107 XDOFBMNHKLSACW-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1ccc(CN2CCc3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)nc(O)c3C2)cc1 20467751 QHWAGSIUXUQCCR-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)c1 20573900 FZJSGGGRZSBCQD-SANMLTNESA-N 457.555 4.222 0 40 JIAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCCc4ccc(Cl)cc4)cc23)cc1 21867751 GOOCXWSZKRDAPF-UHFFFAOYSA-N 473.920 4.285 0 40 JIAB C[C@H](OC(=O)C[C@H](NC(N)=O)c1ccccc1Cl)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 22109014 QEGARMBREXOKIN-BONVTDFDSA-N 490.290 4.265 0 40 JIAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4cccc(OC(F)(F)F)c4)ccc23)cc1 22610758 SZONIRKIBPBRRD-UHFFFAOYSA-N 467.407 4.311 0 40 JIAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4ccc(OC(F)(F)F)cc4)ccc23)cc1 22610761 HYPLRHRHAYFENB-UHFFFAOYSA-N 467.407 4.311 0 40 JIAB O=C(NCCSC1CCCCC1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607349 PDICYNNPGXNLJY-UHFFFAOYSA-N 459.077 4.064 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2coc(-c3ccc(Cl)cc3)n2)CC1 25059073 QJXCSMNGVBDNGR-UHFFFAOYSA-N 496.814 4.264 0 40 JIAB CC[S@@](=O)c1ccccc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 25256515 WPTDIYWAQCHUNO-WAUFSOIDSA-N 481.570 4.112 0 40 JIAB O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1 25840755 WQMOTHOPVJZAAU-UHFFFAOYSA-N 485.569 4.144 0 40 JIAB CC(C)c1noc([C@H](C)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 27769445 JNAPPXXMUPIEOS-ZDUSSCGKSA-N 459.900 4.183 0 40 JIAB COc1cccc(C(=O)N2CCN(C(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)CC2)c1 29112029 AIBWWZKZANXPAT-UHFFFAOYSA-N 490.947 4.393 0 40 JIAB CN(CC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1)C(=O)c1ccco1 30180787 JYKDXKJNNBMRRD-UHFFFAOYSA-N 457.983 4.078 0 40 JIAB COc1cc(C(=O)Nc2cccc(N3C(=O)CNC3=O)c2)ccc1OCc1ccccc1Cl 31538361 HSPJNQOKAHSBGO-UHFFFAOYSA-N 465.893 4.236 0 40 JIAB COc1cc2ncn(CCC(=O)NCCC(c3ccccc3)c3ccccc3)c(=O)c2cc1OC 32074283 AWPUJCABGMJDJZ-UHFFFAOYSA-N 471.557 4.142 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCO2)OCc1ccccc1 33018821 AOWXFMXITNOXNQ-HSZRJFAPSA-N 471.513 4.415 0 40 JIAB Cc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3N)c(C)o2)cc1 33169946 IWYFEQVXEUAUJU-UHFFFAOYSA-N 456.428 4.452 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(N4CCN(C)CC4)cc3)cc2c1 35316458 JFNLJAIBENZMAY-UHFFFAOYSA-N 470.573 4.024 0 40 JIAB Cc1cccc(-c2noc(-c3ccccc3OCC(=O)N3CCN(c4ccccc4)CC3)n2)c1 35528340 YXHVBVMTUYMCAK-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCc1cccs1 36585482 MIGQCDBFZJWWMF-HXUWFJFHSA-N 452.605 4.262 0 40 JIAB O=C(CSc1nc(CC(=O)Nc2cc3ccccc3oc2=O)cs1)Nc1ccc(F)cc1 36709211 PUFPLMSTUNWNKL-UHFFFAOYSA-N 469.519 4.301 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)c1ccc2c(c1)CCCC2 38488989 BESZMHRHCLIYHQ-UHFFFAOYSA-N 460.559 4.475 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)OCc2nc(-c3ccccc3)cs2)cc1 40157164 NAYYTFMFICLAOH-UHFFFAOYSA-N 472.588 4.157 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc4c(c3)OCO4)C2=O)cc1 40160257 OGZCGSDJWCAQHK-DEDYPNTBSA-N 452.532 4.179 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c(F)c1 40399504 ZXTPXCNTXZJPNR-ZDUSSCGKSA-N 476.295 4.332 0 40 JIAB Cc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)c1 40399515 PBKXZAGMAHCCDR-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB CN(C)CCCN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(Cl)nc2ccccn12 48325193 HGJKXFCJDSBWDN-UHFFFAOYSA-N 475.829 4.437 0 40 JIAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(Br)c3)c2c1=O 48989582 VCEAVOZPUKLYJR-UHFFFAOYSA-N 451.324 4.286 0 40 JIAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCCN1C(=O)C1CCN(C(=O)c2ccco2)CC1 62637682 ACFGWCGLMRGODI-IBGZPJMESA-N 478.376 4.458 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2 67291343 JVBRPNQSMOJIRK-UHFFFAOYSA-N 478.618 4.351 0 40 JIAB Cn1c(CCc2ccccc2)nc2cc(NC(=O)CC[C@H]3NC(=O)c4ccccc4N=C3O)ccc21 95479383 WAJGTRHRTKEYFF-JOCHJYFZSA-N 481.556 4.477 0 40 JIAB CCCN(C(=O)CSc1nc(C)c(C)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H]1CCS(=O)(=O)C1 104112875 DUCOYONTKAVSRV-IFLJBQAJSA-N 467.701 4.015 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(OC)cc1 222575314 PEDYAPGYWKDKNU-SANMLTNESA-N 478.564 4.379 0 40 JIAB COC(=O)c1c(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCCC2 223177297 NVVNKDHVVLXGMV-UHFFFAOYSA-N 478.636 4.215 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1 223196190 SWVLMJPWVCIKGM-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223624633 GMGFJCQYMSBFCH-SFHVURJKSA-N 461.400 4.307 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C 223720660 RNEFZZGGJFEGHS-LOSJGSFVSA-N 462.619 4.474 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccc(C)cc2)cc1 223738554 JYHQZABCRZGXGY-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 224167604 BJPBGOQVUXYXEG-NRFANRHFSA-N 461.400 4.388 0 40 JIAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccccc1Oc1ccccc1 224406999 NEFQJCKZTVWMTO-UHFFFAOYSA-N 494.613 4.110 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1 224733642 CDLIQZGOMJKMTD-KRWDZBQOSA-N 459.384 4.304 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224802974 UPTFWAFBNMBLMM-UHFFFAOYSA-N 472.538 4.452 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2c(F)cccc2F)S(C)(=O)=O)cc1 224887358 JAQMRXDTUDOVCB-UHFFFAOYSA-N 468.566 4.004 0 40 JIAB COc1cccc(OCCNC(=O)CCCN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 224913444 JSNCHGDRADKJFZ-UHFFFAOYSA-N 498.601 4.229 0 40 JIAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)ccc21 225128444 UZNFDOYUURYKGY-UHFFFAOYSA-N 497.623 4.308 0 40 JIAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225627147 NUSZUQXOBFHWIU-RPBOFIJWSA-N 477.634 4.148 0 40 JIAB COc1ccc(CN(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225938732 XKLCIQANIWEBRB-UHFFFAOYSA-N 480.630 4.204 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccccc2)cc1OC 226011160 NCXQRFLLMVXUKK-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB O=C(O)c1cc(NC(=S)NCc2ccccc2)cc(NC(=S)NCc2ccccc2)c1 226345993 HWBKXFHCLHEBAE-UHFFFAOYSA-N 450.589 4.358 0 40 JIAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)c1 257222346 DSXSCZSECVJJTF-QHCPKHFHSA-N 465.557 4.112 0 40 JIAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCN3CCC(C)CC3)CCCO2)cc1 257282525 OUBSNTDFEOSMBG-MHZLTWQESA-N 454.586 4.441 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(OC)c(C)c1 260764710 LMBRLGHCVCBOFG-LPHOPBHVSA-N 453.004 4.387 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 408629646 FPOAZBHVZFZXPX-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408639440 WXZPZTZTYUILTO-QFBILLFUSA-N 471.937 4.464 0 40 JIAB Cc1cccc(CSCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c1 408677089 AHLZVTRKEZHDAM-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cn(C(C)C)c4ccccc34)c2=O)=N1 409033945 MJZFIGFSHTZDPA-XXMKCSCWSA-N 485.609 4.334 0 40 JIAB COc1cc(/C=C2\C(=O)Nc3cc(C(F)(F)F)ccc32)c(Br)cc1OCC(=O)O 409116186 LZVIFLQUDNUCNU-QCDXTXTGSA-N 472.213 4.433 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1Oc1nc(Cl)ncc1F 409209671 HQVRUMLUXOVHEF-OQLLNIDSSA-N 453.879 4.143 0 40 JIAB CSCC[C@@H](NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C 504636318 NSXFPBMJOTXDJK-IFMALSPDSA-N 450.608 4.164 0 40 JIAB Cc1cccc(C2(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCCC(=O)N4)C3)CCOCC2)c1 585262147 PHXNJZOMAJCCMS-RBJSKKJNSA-N 464.581 4.237 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC3CCCCCCC3)[C@H]21 604419349 WMMJBHOQYIZTTD-VWLOTQADSA-N 477.561 4.048 0 40 JIAB COc1ccc([C@H](CC(=O)N[C@H]2CCc3cc(OC)c(OC)cc32)c2oc(C)cc(=O)c2O)cc1 1547138717 FSRKCRNGQBRTNV-SFTDATJTSA-N 479.529 4.005 0 40 JIAB biogenic COc1ccc2c(c1)OCCN(Cc1ccc(Cl)cn1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985355 HCDMJCNJKKUJIE-DNQXCXABSA-N 488.028 4.428 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1Cn2ccnc2C2(CCN(C(=O)c3cccc(Cl)c3)CC2)O1 2055794530 ZRMVTSCTVZKWIQ-FQEVSTJZSA-N 485.371 4.359 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4ccc(OC)cc4OC)nc3n2)cc1 844948 OIYBDISODGVOTN-UHFFFAOYSA-N 473.411 4.088 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 879567 ABHKHCMFIRSYEV-QFIPXVFZSA-N 469.582 4.122 0 40 JIAB COc1ccc(CCn2c(SCC(=O)N[C@H]3CCCC[C@H]3C)nc3ccccc3c2=O)cc1OC 908370 GQHVHKDLVHNXGB-NQIIRXRSSA-N 495.645 4.443 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1 914147 JDDFKXSFJDYKKF-UHFFFAOYSA-N 496.610 4.330 0 40 JIAB Cc1cc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)ccc1-n1cnnn1 1341562 DOGZGINGGBZJKB-RUZDIDTESA-N 484.560 4.401 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2OC)C1=O 2104947 ACSMIUVCSCVFCN-NVQXNPDNSA-N 461.562 4.060 0 40 JIAB biogenic Cc1ccccc1-n1c(=O)c2c(n3c(SCC(N)=O)nnc13)-c1ccccc1CC21CCCCC1 2281236 MTJKRGJMJWGTMV-UHFFFAOYSA-N 485.613 4.191 0 40 JIAB Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1 2631053 MEPLJTLDJMZBMC-UHFFFAOYSA-N 470.938 4.308 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCC1=CCCCC1 2972084 KROROPXPKMTFLZ-UHFFFAOYSA-N 477.586 4.272 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2Cl)cc1 3354614 DSNHMTYWNHFIJX-UHFFFAOYSA-N 497.356 4.169 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3542479 RWNUYVCTUMXUKY-LLVKDONJSA-N 453.383 4.403 0 40 JIAB CC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccc2cccnc12 3653987 DRUJMOGZUJECDV-UHFFFAOYSA-N 450.497 4.298 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Br)o1 4109578 BFWUXXDRWVRPDM-UHFFFAOYSA-N 460.353 4.318 0 40 JIAB CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@@H](c2ccccc2OCc2ccccc2)NC(=O)N1 4113529 FSQMGEVFZRRFOR-RUZDIDTESA-N 472.497 4.366 0 40 JIAB COc1ccc(C(=O)N2CCN(CCOc3ccc(C=CC(=O)c4ccccc4)cc3)CC2)cc1 4267859 RXWHMDVHONTTHX-UHFFFAOYSA-N 470.569 4.428 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nnc(-c3ccccc3)o1)n2CC 6346481 YEKQKPYXESMKQC-UHFFFAOYSA-N 471.608 4.429 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCCCCC1 6577131 CAGSZCHDRPQVRA-UHFFFAOYSA-N 479.631 4.187 0 40 JIAB O=C(CCc1nnc2s/c(=C/c3ccccc3Cl)c(=O)n12)Nc1cc(Cl)ccc1Cl 8653093 SKPZHUYUYHUEPT-CXUHLZMHSA-N 479.776 4.230 0 40 JIAB CCCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@H]1CCS(=O)(=O)C1 8687647 IJFMSVGWGKOVOB-IBGZPJMESA-N 484.643 4.428 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 8720311 VNHQRPQYZXWUMU-UHFFFAOYSA-N 467.570 4.326 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OC 8869544 MCWTZJZDTGDKPN-HSZRJFAPSA-N 451.519 4.481 0 40 JIAB COc1cccc(-c2nc3c(c(SCC(=O)N4CCCCC4)n2)Cc2c(CO)cnc(C)c2O3)c1 9116200 QDUKXMWWPQZYHR-UHFFFAOYSA-N 492.601 4.149 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9238970 CBWXSSYRCPCWML-ZWKOTPCHSA-N 492.374 4.285 0 40 JIAB CCOc1cccc2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 9242126 ZHCFNFWIFYERGB-UHFFFAOYSA-N 481.599 4.487 0 40 JIAB CSc1ccc([C@H]2N=C(N3CCN(c4cccc(Cl)c4)CC3)Nc3nc(C)cc(=O)n32)cc1 9264609 OEBFRQAPDGROIM-QFIPXVFZSA-N 481.025 4.078 0 40 JIAB COc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)c4cccs4)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 9331609 BPVUKDFLTUMRHL-LWSSLDFYSA-N 470.550 4.151 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1cc(Cl)ccc1F 9387881 TUFXRYACCRDBEZ-UHFFFAOYSA-N 465.912 4.194 0 40 JIAB O=C(OCC(=O)N1CCCC1)c1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(Cl)cc1Cl 9439068 ZWFSJLYWLKLYQC-UHFFFAOYSA-N 491.780 4.227 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl 9665464 YHBSMZFBDBPJAP-UHFFFAOYSA-N 454.313 4.428 0 40 JIAB CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccccn1 9720350 KPAALNHOJOSAGI-QHCPKHFHSA-N 451.592 4.378 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCC2(c3ccccc3)CC2)ccc1C 9760901 VPSZVZJIFJHELI-UHFFFAOYSA-N 450.560 4.266 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(C)cc2)cc1 9850963 WDKDZNXDRKFHPL-XMMPIXPASA-N 473.529 4.378 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccc(C)cc4)CC3)CC2)cc1 10960101 VTPCMCNEWDWCAN-UHFFFAOYSA-N 496.673 4.470 0 40 JIAB COc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccc(Cl)cc1 12535391 JBPXZFYQVCMNDZ-UHFFFAOYSA-N 456.911 4.278 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5ccccc5n4)cc3)c2)C[C@@H](C)O1 12547713 FYVRVCPLABWVJD-KDURUIRLSA-N 490.585 4.052 0 40 JIAB O=C(CSc1nccn1-c1cccc(F)c1)NCc1ccc(C(=O)N2CCCCC2)cc1 12547916 KJAMQGHIWPDWNL-UHFFFAOYSA-N 452.555 4.046 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cn3c(C(F)(F)F)nc4ccccc43)n2)cc1 12582861 DIOLZTDJLUBWPL-UHFFFAOYSA-N 495.508 4.189 0 40 JIAB C[C@H](CNC(=O)[C@@H](C)Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 12593105 XYWBJUYDHPDYLC-WOJBJXKFSA-N 497.624 4.493 0 40 JIAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1nnc(-c2ccc(C(C)C)cc2)s1 12691532 CKMSYSPDDQXMOW-UHFFFAOYSA-N 487.603 4.093 0 40 JIAB COc1ccc([C@@H](NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2)cc1 12691964 XXPDGYOPMGWZIN-MHZLTWQESA-N 457.574 4.252 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@@H](C)c1cc(C)ccc1C 12753970 FIZLUULLWJXNLD-FQEVSTJZSA-N 473.639 4.166 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12798153 ZZCBKLHWTPIWKT-IBGZPJMESA-N 460.527 4.049 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cnc21 12810698 UXMFNENRNNXGMA-UHFFFAOYSA-N 461.975 4.093 0 40 JIAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12821016 HTBSKCKABHFTTB-AWEZNQCLSA-N 456.942 4.239 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)N2CCOCC2)cc1 12891432 RMGPNISPMHZYLL-HXUWFJFHSA-N 473.932 4.254 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 13029843 CMEDBZWHUKDYTK-HHHXNRCGSA-N 483.572 4.273 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccc(C)o1 13031567 FCYAHCKJJQNHTJ-AREMUKBSSA-N 489.576 4.278 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)Cc1ccc3c(c1)OCCO3)CC2 13037846 IHRMYBKDENBUGE-VWLOTQADSA-N 451.544 4.253 0 40 JIAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(F)cc2)cc1 13084613 HKMVGIAICKDNBP-KRWDZBQOSA-N 468.616 4.209 0 40 JIAB Cc1nn([C@@H](C)CCNC(=O)c2nc(Cn3c(C(F)(F)F)nc4ccccc43)no2)c(C)c1Cl 13640621 QFNUASBCPNKXRZ-NSHDSACASA-N 495.893 4.334 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c(C)c1C 14092996 QHWRSSJUZVEJIR-UHFFFAOYSA-N 465.619 4.166 0 40 JIAB Cc1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3O)nc2c1 14269384 LYCKXNLBZNOICS-UHFFFAOYSA-N 461.499 4.407 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc(Cl)ccc1OC 14700354 RUUIOKVCBMAXML-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccc4c(c3)OCO4)sc2c1 15084871 LUELBQYNMNYNEP-HXUWFJFHSA-N 466.544 4.302 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)ncc2S1(=O)=O 15731767 YEVICHCOHATSHM-UHFFFAOYSA-N 474.995 4.365 0 40 JIAB CCCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 16044807 JVCWXSXBUSTLJJ-UHFFFAOYSA-N 474.561 4.237 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)c(C)c1 20004309 VHIWQOYYVWVVLR-URXFXBBRSA-N 450.604 4.379 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 21000506 JLVNNONNSNYLHE-OAQYLSRUSA-N 469.632 4.164 0 40 JIAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(C)cc4)no3)c(=O)c3ccc(C)nc32)cc1 21655295 YTRFDPQVRGFNDQ-UHFFFAOYSA-N 481.512 4.378 0 40 JIAB Cc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c(C)c1 21942641 XWYIETCOMPWCIF-UHFFFAOYSA-N 471.941 4.491 0 40 JIAB CC(=O)c1ccc(N2CCN(C[C@H](O)CO[C@@H](c3ccccc3)c3ccccc3C)CC2)cc1 23389329 RRILBAJUSDBCJQ-YTMVLYRLSA-N 458.602 4.487 0 40 JIAB C[C@H](NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 23983657 ROXQXIKYCPZGET-SFHVURJKSA-N 469.520 4.142 0 40 JIAB CN(C(=O)CSc1nnc(COc2ccc(F)cc2)o1)c1ccccc1C(=O)NCc1ccco1 24140608 CNSUQBCUVIJYTQ-UHFFFAOYSA-N 496.520 4.066 0 40 JIAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)cc1 27365998 AWRGPTFWZQWFFV-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB CCOCc1ccccc1CNC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 27373513 LUYXNUVTMBHRDB-UHFFFAOYSA-N 456.896 4.322 0 40 JIAB COc1cc(NC(=O)c2cc3nc(N(C)C)n(-c4ccccc4)c3s2)cc(OC)c1OC 30672100 FHKSNUOTTPXNOB-UHFFFAOYSA-N 452.536 4.431 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccccc1 33366143 DWJZQXCZXPJFCX-MOSHPQCFSA-N 476.485 4.137 0 40 JIAB O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 33408358 DMBVHEWKCAFCEG-FTJBHMTQSA-N 478.508 4.007 0 40 JIAB CC(C)(C)CC(C)(C)NCc1cc(Br)c(OCC(N)=O)c(Br)c1 36612891 HBHCDDLQEBJHFE-UHFFFAOYSA-N 450.215 4.380 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2nc(C(C)(C)C)no2)CC1 40122969 GPZJLRGGKATCGL-CQSZACIVSA-N 464.492 4.315 0 40 JIAB O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)Nc1ccc(Oc2ccccc2)cc1 40478015 GDRARHYPTDKYRQ-UHFFFAOYSA-N 486.919 4.121 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCC(NS(=O)(=O)c3cccs3)CC2)c1 57303829 CSHIWCSLNXRMFC-XMMPIXPASA-N 483.659 4.488 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCCC1=CCCCC1 67289048 QZZMUVSDRMMQAZ-UHFFFAOYSA-N 483.366 4.335 0 40 JIAB C[C@H]1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)C[C@@H](C)O1 89930246 IELVOFWVYHFYSC-GASCZTMLSA-N 491.589 4.372 0 40 JIAB CC(C)CN1CCn2c(nc3cc(NC(=O)CN4C(=O)c5ccccc5Oc5ncccc54)ccc32)C1 95609031 LWRYSLPAMDNMJO-UHFFFAOYSA-N 496.571 4.294 0 40 JIAB COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96113723 ZFYYZUGRXZNJPU-INIZCTEOSA-N 490.464 4.304 0 40 JIAB biogenic O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1ccc(C(=O)c2ccccc2)cc1 96585736 ADBGISGMWIETNY-OQKWZONESA-N 456.523 4.384 0 40 JIAB COc1ccc(C2=NN(c3ccccc3)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)cc1 100864179 RWEQQEDRCCUUQT-IRLDBZIGSA-N 476.330 4.240 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c1 101467507 QQJZRMJLEPWJRK-MMEPBXMFSA-N 486.568 4.106 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@H]2C=Cc3ccccc3N12 103538143 VWWWDFPKMRRLIM-ZJSPYRCASA-N 497.982 4.407 0 40 JIAB COC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@]1(C)Oc1c(OC)cccc12 104771101 BEJMEHSATUCJHS-FTRWYGJKSA-N 452.454 4.048 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)cc1OC 197908229 VGGZMDMBRFCNPD-SUAMDDGLSA-N 498.579 4.475 0 40 JIAB O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1ccccc1OC(F)(F)F 215752779 SJZRAIPAULOKTM-UHFFFAOYSA-N 455.527 4.364 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)S(C)(=O)=O)cc1 222786698 YOSSVWXLVWGWND-SANMLTNESA-N 466.603 4.456 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 222870151 UHBVNXWGAPJAIE-XMMPIXPASA-N 450.604 4.131 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 222885778 VYWVVVSZDTUVNH-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB C[C@@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223248560 HLLZPTAACKJAAU-LBPRGKRZSA-N 497.416 4.476 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223548861 RJAUMUNRZCLFAT-XZOQPEGZSA-N 455.543 4.138 0 40 JIAB C[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223631167 MCQFJKXPFRCHKA-OAHLLOKOSA-N 481.401 4.496 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1C(=O)N1CCCCCC1 223694297 MXHWANNJQJRXNN-UHFFFAOYSA-N 488.650 4.366 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224013857 MYIBRKQJBVSMMV-LJQANCHMSA-N 499.460 4.347 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C 224061253 GPTXONWASXNRFA-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)Nc1ccc3c4c(cccc14)CC3)=C2C 224581770 LNEJHPAXDDECCH-UHFFFAOYSA-N 464.543 4.105 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 224650632 FGKLXLGQKRRCTJ-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 224669051 XUUUDSQZNUFLIW-KRWDZBQOSA-N 456.970 4.477 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1C 224745094 ONSBBQAPKYBILS-UHFFFAOYSA-N 454.567 4.381 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 224777248 UJXKABCFCTVTSK-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224929654 NJVDKKFVZLLSSN-OAHLLOKOSA-N 455.502 4.099 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 224946185 UKAGQAJUIUHIAG-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cccc(C)c1)S(C)(=O)=O 225171235 KAYOJTOXHBAEDD-GOSISDBHSA-N 461.609 4.136 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2Br)s1)c1ccccc1Cl 225540387 GYSDWIWMJCJZNN-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 225688039 CUGJSQQXYWFGPD-INIZCTEOSA-N 465.363 4.157 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 225726561 YCOBOKIPRONHTR-KRWDZBQOSA-N 489.410 4.300 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2c(ccc4ccccc24)O3)cc1C 225824735 NWJBNKBQIJZELH-UHFFFAOYSA-N 451.544 4.346 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccco2)n1 225912530 XMUQFDSCGDXERH-FQEVSTJZSA-N 491.665 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)C2CCCCC2)cc1 226000531 QCTUPIAUDCQYFA-UHFFFAOYSA-N 497.661 4.122 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3C[C@@H](c4ccc(F)c(F)c4)[C@@]4(CCCC(=O)N4)C3)c2)n1 257213811 CJEDDMLQSONIQJ-HFZDXXHNSA-N 464.516 4.046 0 40 JIAB Cn1ccnc1-c1cncc(C[C@H]2CCCN(C(=O)c3ccc(Cc4ccccc4F)nc3)C2)n1 257302818 SEPQZKQXOCUVBU-LJQANCHMSA-N 470.552 4.097 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 260899925 QYSOJTCFEYAPND-QGZVFWFLSA-N 450.004 4.432 0 40 JIAB CCCCC/C=C/C/C=C/C=C/C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 299888242 BGGYAYMMFYBWEX-MISLVNPRSA-N 481.655 4.489 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccccc1 408649273 KYNMPWJAORQXGI-IAGOWNOFSA-N 457.313 4.185 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408652344 CILBPSJBFICXNW-LJQANCHMSA-N 474.513 4.412 0 40 JIAB CC1CCC(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)CC1 408659195 OVJIFTFHLQVTJB-QFMNYJCDSA-N 497.422 4.275 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408668652 VHXWFSORCMUROZ-UHFFFAOYSA-N 475.501 4.338 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 408676302 MYTSONOYMNYGCN-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409155321 QOMWOZMZQMQUTC-NRFANRHFSA-N 467.595 4.165 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(Cl)c1O 409157507 VCNBFPHBFISJMP-NVNXTCNLSA-N 453.303 4.383 0 40 JIAB CCN(CCCNC(=O)CCCCCn1c(O)nc2ccccc2c1=O)c1cccc(C)c1 575616809 ZYEBOBRJSGUXLS-UHFFFAOYSA-N 450.583 4.004 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NCc5cccnc5)cc43)CC2)c1 585113257 WNVPUDVADOLAEM-SANMLTNESA-N 482.584 4.217 0 40 JIAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 874730 PFBKNTCTSVEUSX-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCO3 930050 HXEKMEYTGISOEB-UHFFFAOYSA-N 499.614 4.177 0 40 JIAB Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)c(C)c1 947626 KTRXEDSLPFEVCZ-UHFFFAOYSA-N 452.679 4.344 0 40 JIAB Cc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(=O)O)c3)c(=O)[nH]c2cc1C 1355929 CUTXLLNNEQJDSM-UHFFFAOYSA-N 476.554 4.234 0 40 JIAB Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCOC(=O)c1cccs1 3274476 ZVARJEPEZNCQLQ-UHFFFAOYSA-N 492.582 4.308 0 40 JIAB CCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6149772 IPYFYUZHQSVBTK-UHFFFAOYSA-N 465.619 4.327 0 40 JIAB COCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 6904683 SXOGZLYUKYBGEA-UHFFFAOYSA-N 451.470 4.183 0 40 JIAB Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nc4ccc(F)cc4s3)n2)c1 8613904 GUFFBAMGKNOBLD-UHFFFAOYSA-N 476.942 4.413 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccs3)C2)c1 8684035 KAOAXFYRSNWRTB-HXUWFJFHSA-N 493.607 4.189 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCC[C@H]1c1nc2ccccc2s1 8745020 VHBDSXVCUIOKHS-CLGUQGEQSA-N 491.038 4.191 0 40 JIAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc2c(c1)CCCC2 8750277 YEALZCAULMPSOF-PGRDOPGGSA-N 477.630 4.424 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8860786 XHDCPUJKCCJPOI-UHFFFAOYSA-N 487.511 4.219 0 40 JIAB COCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C 9011038 KSXXLMIYMGQHQH-UHFFFAOYSA-N 465.575 4.468 0 40 JIAB CCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)COc1ccccc1OCC 9127343 BLCZFWDASXDOIZ-UHFFFAOYSA-N 475.611 4.099 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9222755 WQOIHEYBTMCKAZ-HXUWFJFHSA-N 473.558 4.043 0 40 JIAB CN(CC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)S(=O)(=O)/C=C/c1ccccc1 9252812 QIIMMXGDOCCXFP-VAWYXSNFSA-N 452.561 4.162 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCC(C)C)cc1 9287998 YIIQRHVYTCQEBE-QFIPXVFZSA-N 465.550 4.384 0 40 JIAB COc1cc(C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)ccc1OC(F)F 9468134 OCQWIOWZRXRLIX-UHFFFAOYSA-N 483.876 4.321 0 40 JIAB O=C1OCC[C@@H]1Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(Cl)cc1 9468771 PJSFQAMSKBSKSP-SFHVURJKSA-N 450.944 4.034 0 40 JIAB O=S(=O)(c1ccc(Oc2ncnc3sc(-c4ccccc4)cc23)cc1)N1CCOCC1 9477889 GEWWYJSSVBSYSQ-UHFFFAOYSA-N 453.545 4.172 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCC(c2nc3ccccc3s2)CC1 9516779 UCRDVOPTTBGUQI-UHFFFAOYSA-N 450.593 4.079 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9712165 IGPCEDYBWGOZPR-GOSISDBHSA-N 455.511 4.493 0 40 JIAB COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)N(Cc3ccc(F)cc3)C2=O)c1 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484.604 4.380 0 40 JIAB O=C(COC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)Nc1cccc(F)c1 13031699 SGDMBUSIRKHLCE-UHFFFAOYSA-N 456.470 4.491 0 40 JIAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(OCC)cc4)CC3)cs2)cc1 13032030 ZLCZVQGWFGAJKX-UHFFFAOYSA-N 487.647 4.114 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cccc(C(F)(F)F)c1)n2C 13057996 FGGXTMMPWCGXFV-UHFFFAOYSA-N 482.528 4.194 0 40 JIAB CN(c1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccc(Br)cc1Cl 13074494 DIHKVDDTAKGRIK-UHFFFAOYSA-N 483.771 4.451 0 40 JIAB COc1cc(C(=O)O[C@@H](C)C(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 13074541 VUDQUKUBIRAUPE-INIZCTEOSA-N 451.450 4.280 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 13127993 YDOIXWZYCNTVAW-LJQANCHMSA-N 463.969 4.312 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494766 UFTGYIDSTHNUTN-DQEYMECFSA-N 486.620 4.464 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499622 PSKWXPXNGXCGLB-DEOSSOPVSA-N 466.630 4.454 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13505746 OWHRYNCSENPBGE-VWLOTQADSA-N 484.597 4.139 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1C 13506883 HOGDXGYUSTWZPR-AREMUKBSSA-N 473.573 4.460 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13686120 SGGVNENHIKCUCH-RUZDIDTESA-N 493.629 4.151 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2Cl)CC1 14273442 ACLBUXSLSNKQLY-UHFFFAOYSA-N 454.752 4.397 0 40 JIAB COc1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 15012209 JVKAKQWHPYOHQO-ZSOIEALJSA-N 454.651 4.051 0 40 JIAB CCC(CC)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1 15771781 HCRXNOGXBRHHQM-UHFFFAOYSA-N 456.568 4.081 0 40 JIAB COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1Cl 16363645 IHPJUURHVCUCNV-UHFFFAOYSA-N 498.834 4.096 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2ccccc21 16787276 FILRMCTZXRKOFY-INIZCTEOSA-N 465.531 4.114 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 19818494 MJYSHQXMNVZMAA-VQTJNVASSA-N 476.360 4.495 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc(OC)cc(OC)c1 19928840 ZJTWFZRGIPBBIA-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20041974 USEAAGVMJRHCAH-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB COc1cc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc(OC)c1 21936957 DBGAVXRCAMGCRC-YCRPNKLZSA-N 480.590 4.469 0 40 JIAB C[C@H]1CCCC[C@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 22096158 KRPAAENKJLYTAR-DCFHFQCYSA-N 457.578 4.429 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 22787194 ZOQSVNHSTUMJPX-YNYHDPJCSA-N 460.603 4.350 0 40 JIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 23700675 PCFYCTKUEMPYRX-UHFFFAOYSA-N 473.543 4.189 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc3c4c([nH]c23)CCCCC4)N2CCOCC2)cc1OC 24773807 IOWMVPYMLUNYEP-DEOSSOPVSA-N 477.605 4.257 0 40 JIAB CCCCN1C(=N)S/C(=C2\C(=O)N(CC(=O)Nc3ccc(C)c(C)c3)c3ccccc32)C1=O 26458648 PJQBSHGWBBMUCF-ZDYVTZELSA-N 462.575 4.310 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@H]1/C=C/c1ccccc1 27025298 GZAGZECDZOXTDW-DMOPYMPFSA-N 498.604 4.280 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)C1=O 31128901 NWYKYFJXRJKFLA-MMTVBGGISA-N 482.540 4.154 0 40 JIAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 32769014 RRODVAAMRPBVPW-UHFFFAOYSA-N 475.515 4.083 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(-c3cccs3)nc3onc(C)c23)c1C 32869257 CEMBORFZPYZYSU-UHFFFAOYSA-N 453.476 4.031 0 40 JIAB O=C1c2ccccc2N[C@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2 32891485 NZBGRQNRTGURMJ-SANMLTNESA-N 482.496 4.343 0 40 JIAB Cc1cc(C)c2c(C)nn(-c3ccc(NS(=O)(=O)c4ccc(N5CCCC5=O)cc4)cc3)c2n1 32926227 OVDZIVRJDXZGFY-UHFFFAOYSA-N 475.574 4.273 0 40 JIAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl 32964175 NCDXVZXZSLPMEG-LJQANCHMSA-N 455.407 4.269 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1 40057549 HBYOXYWGSCRXDJ-WIYYLYMNSA-N 456.539 4.039 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccc(Cl)cc4)c3C)cc(=O)n2o1 41089615 FKQORDLROYQYRJ-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB COc1cccc([C@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)c1 57487210 IOKYHRHAKBFPPP-INIZCTEOSA-N 462.506 4.108 0 40 JIAB CCOc1ccc2cc(CNc3ccc(N4CCN(c5ccccn5)CC4)cc3)c(=O)[nH]c2c1 57712573 LDHZGJVKXFWEEC-UHFFFAOYSA-N 455.562 4.261 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3cccs3)c(=O)c21 64817545 LZQUDLWXBNZDAE-UHFFFAOYSA-N 471.583 4.209 0 40 JIAB COc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1 67207549 RNCXTHMFXVBZBJ-UHFFFAOYSA-N 467.323 4.293 0 40 JIAB CCOc1cc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)ccc1OC 67261370 SPZHTKJZYIKAJT-UHFFFAOYSA-N 489.557 4.130 0 40 JIAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 67262900 SXMAYSGMANYWSW-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1OC 67673708 ZSQSSXDQCPTRLE-UHFFFAOYSA-N 499.589 4.320 0 40 JIAB CCOc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)(C)C)no4)cn3)c2C)cc1 71768643 KMTUIAMLVSXSDN-UHFFFAOYSA-N 460.538 4.252 0 40 JIAB Cc1noc2ncc(S(=O)(=O)N(Cc3ccc(OCCC(C)C)cc3)CC(C)(C)N(C)C)cc12 72272305 DGZSDEBLMIWTNS-UHFFFAOYSA-N 488.654 4.487 0 40 JIAB CCN(CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(OC)cc1OC 79112550 LHAGLOVFEWBLOU-NRFANRHFSA-N 474.399 4.486 0 40 JIAB COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96114755 SYJICBIPZJHSET-IBGZPJMESA-N 486.476 4.461 0 40 JIAB biogenic COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101210283 RCRXMLUHTZJIIZ-LSQMVHIFSA-N 474.513 4.072 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)C1 101338095 NIUSPOIFFIWSCI-CCLHPLFOSA-N 480.008 4.292 0 40 JIAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O 102582306 VOAATXQGIKKVPP-CALCHBBNSA-N 472.538 4.235 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 106535028 DSURUBCWJNTTIP-XMODTWTHSA-N 470.356 4.041 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1Cl 107834498 OMKHVUOHXFTWJB-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(F)c1 109016406 UPEDXGZDFSZOHO-ZHACJKMWSA-N 473.961 4.151 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 223286354 ABKGACFMRFGSBV-UHFFFAOYSA-N 459.612 4.018 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1cccc2ccccc12 223536315 MQDCSYPQISRJOF-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1ccccc1Br 223695906 SZZIUCWISRZWDQ-UHFFFAOYSA-N 459.365 4.106 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223697131 CGGVRXUFNUUDPH-NHCUHLMSSA-N 474.508 4.427 0 40 JIAB Cc1cccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)c1 223749628 XKKLEOYYEDNNRZ-QFIPXVFZSA-N 499.677 4.017 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O 223879643 UKCAMKBNRFEPML-UHFFFAOYSA-N 496.673 4.424 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 224077560 VBFDWNXSRRMRQG-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 224990776 VXZZTBCEPVGXIJ-UHFFFAOYSA-N 485.993 4.011 0 40 JIAB CC(C)n1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4C(C)C)ccc21 225183751 XVABITVEOMURKI-UHFFFAOYSA-N 463.606 4.402 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)CC2)cc1 225479918 BPNDNSVIGQIHMJ-UHFFFAOYSA-N 496.604 4.430 0 40 JIAB CCOC(=O)c1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1C 225826016 YKEMUCVHZFDUNV-UHFFFAOYSA-N 475.368 4.471 0 40 JIAB COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 257198663 FQGAEABSBWGFQU-SIKLNZKXSA-N 496.563 4.209 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1 257263351 LPMAQTCCZOIGGO-DEOSSOPVSA-N 494.950 4.468 0 40 JIAB O=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@@H](c2cccc(F)c2)CN1 257294382 QTVWIYSGOXSYSI-XMMPIXPASA-N 464.581 4.078 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1C 408542085 GVOUZFOGSFCCQG-UHFFFAOYSA-N 463.357 4.080 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2cccc(Cl)c2)CC1 408556253 HHBXSVYBRLHOGH-QFIPXVFZSA-N 498.048 4.243 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 408582270 CCBZUOPTGXFUQT-NRFANRHFSA-N 466.603 4.024 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408643357 RICTVGJWOWKJOJ-CZAAIQMYSA-N 478.932 4.063 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408644964 UBCUMAFNUOKTRF-MAODMQOUSA-N 478.932 4.063 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)c2ccccc2C1=O 408656059 HEBHSZBIOSCMMH-IBGZPJMESA-N 468.509 4.371 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 408666329 HKSVPBDAHBCMHG-GOSISDBHSA-N 487.394 4.417 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc(Cl)c1OCC(=O)O 409054058 QQWUNVGBDHHBJY-YVLHZVERSA-N 481.885 4.066 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 409069253 MFHZGIVJVXTQSA-JWQCQUIFSA-O 476.000 4.202 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)c(Br)cc1O 409349366 QJDXODYZQXHLKV-LSCVHKIXSA-N 491.363 4.455 0 40 JIAB COc1cccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1OCC(=O)Nc1ccc(C)cc1 409393358 QNSKYKQLBKXDPS-OYKKKHCWSA-N 499.592 4.408 0 40 JIAB O=C(Nc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)C1 586815710 XUMYUXOHXUHEQQ-NKRSRWBGSA-N 495.023 4.386 0 40 JIAB CC(C)(C)OC(=O)N1CCC(COCCC(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)CC1 601014564 XCAFNAUAPDDVPB-UHFFFAOYSA-N 484.634 4.231 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(O)nn3)CC2)C1 643573388 CKLQIPGWUIJUJR-UHFFFAOYSA-N 466.626 4.168 0 40 JIAB Cc1cc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC(C)C)CCOCCO3)n[nH]1 643580831 WIYWXVNEEWCOLK-UHFFFAOYSA-N 476.621 4.106 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(CCC(C)(C)C)CC2)C(=O)N1 643581586 WOWYMGZXGSZUDM-NRFANRHFSA-N 457.659 4.392 0 40 JIAB COc1ccc(NCc2nnc(SCCN3CCCCC3)n2-c2ccc(OC)cc2)cc1 925408 WDKCHVYRWPMYEZ-UHFFFAOYSA-N 453.612 4.475 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2398852 WFALGJSNNQEEKQ-RPWUZVMVSA-N 454.461 4.417 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(C)cc3c2=O)cc1 2693239 GOPXSAAUJQZKOL-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3238157 DFTQSDZYKAZMFC-UHFFFAOYSA-N 487.900 4.286 0 40 JIAB O=C(Oc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3248927 IXHGFMMZSUUEIJ-UHFFFAOYSA-N 457.891 4.039 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3)Nc1ccc2c(c1)OCO2 3250264 OUGNCJAMXLGMGP-UHFFFAOYSA-N 477.567 4.395 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(c4ccccc4Cl)CC3)c2)c1 3340812 ISXUVAGVTDDGEB-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COc1c(Br)cc(Br)cc1[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 3679507 HFTFSGBWUNXUFL-DOTOQJQBSA-N 480.156 4.390 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC 6136431 CINAOQMMRNVXLY-UHFFFAOYSA-N 474.586 4.017 0 40 JIAB CCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 8596579 RDEVVFCAGKHGSN-UHFFFAOYSA-N 492.016 4.179 0 40 JIAB Cc1ccc2c(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)coc2c1C 8862244 VFUQSCOYWVPTJZ-UHFFFAOYSA-N 453.498 4.119 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 9129530 QYEQADKBKOGZQP-UHFFFAOYSA-N 468.560 4.034 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@]2(CC(=O)O)CC(c3ccc(OCc4ccccc4)cc3)=NO2)cc1 9129622 RFXRAUSTVHXMSK-MHZLTWQESA-N 472.497 4.445 0 40 JIAB CCC(=O)N(c1nnc(SCc2cc3c(cc2Br)OCCO3)s1)C1CC1 9256315 ZFEATXIXWKOUNL-UHFFFAOYSA-N 456.387 4.270 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)s1 9367086 ROWGYDZOEPOIAD-UHFFFAOYSA-N 468.589 4.348 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccs3)C2)cc1 9380867 IAIAGZNLIXFNQU-NRFANRHFSA-N 489.644 4.358 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9461858 ORAZXCNKGQALJL-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB O=C(Cn1nc(-c2cccs2)oc1=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9465826 WHAGQDJCMNTBEB-INIZCTEOSA-N 454.895 4.189 0 40 JIAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 9487339 BGQGWIDGIFXZMY-KBXCAEBGSA-N 483.615 4.142 0 40 JIAB O=C(c1cc2c(s1)CCCCC2)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9548534 QGDYEXWEGCDNAN-UHFFFAOYSA-N 469.010 4.179 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2C)cc1 9562446 VOMPPOBFEDOZSR-UHFFFAOYSA-N 493.629 4.384 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1C 9581721 CWKPASGPTUWGPB-UHFFFAOYSA-N 464.620 4.387 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9712498 PCEOFPJRUBEJRR-UHFFFAOYSA-N 467.566 4.152 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)c(=O)c12 9861762 MBKDBLDFMJAOAY-LJQANCHMSA-N 495.626 4.094 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)cc2C)c1 9972593 LJRADZHXEZQXLY-ZEQRLZLVSA-N 489.524 4.395 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1Cl 10041177 NLYCKDUFXZMROR-VIFPVBQESA-N 452.157 4.061 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccnn3Cc3ccccc3)cc2)c1 10214755 LPSBACICDICQIS-UHFFFAOYSA-N 456.502 4.210 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326491 FSNYQCTVRRUBIV-IBGZPJMESA-N 464.587 4.116 0 40 JIAB O=C(COC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1)NC(=O)NCc1ccco1 10418934 FGSJXUUKVHUHSW-UHFFFAOYSA-N 491.525 4.307 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 10444908 FJKPUQQRDVWKLQ-UHFFFAOYSA-N 492.903 4.249 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3cccs3)nc2c2c3c(sc21)CCCC3)NCc1ccccc1 12322687 ZXKILSKTOOAXPP-UHFFFAOYSA-N 475.599 4.029 0 40 JIAB O=C(N[C@H]1CCOc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 12686039 REQBBKFFCPFBCT-FQEVSTJZSA-N 468.962 4.345 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 12713601 NHRJBKNURVPVNU-VWLOTQADSA-N 473.552 4.255 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)c1C 12734364 LUYALBVEZCYMHN-UHFFFAOYSA-N 499.608 4.180 0 40 JIAB Cc1ccc([C@@H](NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)cc1C 12806629 SEBFVBHGRHYLPG-VWLOTQADSA-N 498.410 4.362 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)NCC1(N2CCOCC2)CCCCC1 12807713 CYDOAPLJAYOIMG-UHFFFAOYSA-N 494.665 4.005 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)cc2)cc1 12891487 IJNSLUJBLDJTCG-GOSISDBHSA-N 463.559 4.500 0 40 JIAB O=C(Nc1ccccc1I)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12919398 XNBYCLLPNHTQPM-ZHACJKMWSA-N 460.315 4.182 0 40 JIAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCC(=O)c2ccc3c(c2)CCC3)cc1OC 12928371 FDOYFWZJMJYXGO-UHFFFAOYSA-N 451.519 4.361 0 40 JIAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)c1 13503839 LFMAOBUAARDURZ-VWLOTQADSA-N 480.588 4.246 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13506304 YWEIDYLQALPESC-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13648693 MKIOQFUELSBAJU-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N(C)[C@H]4CCS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 13735484 LRTPXSUYUVSXSX-SFHVURJKSA-N 479.554 4.011 0 40 JIAB COCCN(Cc1ccccc1)C(=O)CN1CCc2cc(OC)c(OC)cc2[C@H]1c1cccs1 14249617 DEVNOLNXACDDKF-MHZLTWQESA-N 480.630 4.388 0 40 JIAB Cc1noc(C)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F 14585164 GFCUEMAWRKTDQD-UHFFFAOYSA-N 475.489 4.050 0 40 JIAB COc1ccc(F)cc1C(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1 14857860 HIDWHQVWMWWBMN-UHFFFAOYSA-N 454.571 4.435 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-n1cccc1)Nc1cccc(Br)c1 15881917 FBWNVFLLTCZGRL-UHFFFAOYSA-N 468.380 4.475 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 15942493 VMBUHCLFBWQHSO-UHFFFAOYSA-N 455.536 4.297 0 40 JIAB C[C@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 16044011 IPPPDOAVKADFKR-KRWDZBQOSA-N 465.575 4.160 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCC(Cc2ccccc2)CC1 16478846 ZLWHYKCFOGTCOJ-UHFFFAOYSA-N 470.635 4.158 0 40 JIAB CCCCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16742474 ICELBTLXHFLYEH-RUZDIDTESA-N 476.573 4.239 0 40 JIAB COc1cc(C(=O)Nc2nnc(COc3ccc(Br)cc3)s2)cc(OC)c1OC 17246515 BFDAQWNLYPFNAQ-UHFFFAOYSA-N 480.340 4.158 0 40 JIAB O=C(O[C@H](C(=O)N1CCCCC1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 17712145 KJDPBWVKBDHAFD-QHCPKHFHSA-N 470.516 4.114 0 40 JIAB COc1ccc(C(=O)Nc2nc(NC(=O)c3ccc(OC)cc3)nc(-c3ccccc3)n2)cc1 19074518 JCBIAAOCYJCFJT-UHFFFAOYSA-N 455.474 4.060 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19519908 XNHMTETUNUSYOP-RUZDIDTESA-N 470.577 4.176 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882101 RBGGLFWMTALWAO-HSZRJFAPSA-N 482.964 4.113 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 19938004 IWYWHFVYMISZBJ-IBGZPJMESA-N 498.601 4.094 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCCC1 20007377 XQVHNRJBGZEORH-QFIPXVFZSA-N 458.624 4.122 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 20023952 JTRWARVBONLZFX-FQEVSTJZSA-N 496.629 4.035 0 40 JIAB CCn1cc2nc(SCC(=O)NCc3ccccc3Cl)n(Cc3ccc(C)cc3)c(=O)c2n1 20981543 MBYMVSKYRIXLHY-UHFFFAOYSA-N 482.009 4.032 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22273982 MQLXODYESFQZMM-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276014 CWLNFHZAGGIWKS-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428691 OHFWOCBFJGSAMK-XMMPIXPASA-N 452.576 4.466 0 40 JIAB O=C(Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cccc(I)c1 22580036 NAAHPNIBRBXOEC-UHFFFAOYSA-N 468.250 4.344 0 40 JIAB CCCNC(=O)CN1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 22809056 IJPYIKIPYIKVCC-UHFFFAOYSA-N 472.618 4.069 0 40 JIAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C)c(Cl)c4)c3=O)n2)cc1OC 23125889 GPHBTJNNVMYCIV-UHFFFAOYSA-N 480.908 4.183 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N1c2ccccc2C[C@H]1C 23230174 IBJFDOGBTWPZQG-SJORKVTESA-N 453.539 4.405 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)n1-c1ccccc1 23982957 GNDCKCKCSZWOSU-UHFFFAOYSA-N 473.602 4.272 0 40 JIAB CCCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nc2ccc(C(F)(F)F)cc21 24764944 JWMLXUHZCUQZMR-UHFFFAOYSA-N 459.515 4.284 0 40 JIAB CC(C)CCn1c(SCC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 25759870 UNTWUONJIJWXTC-LJQANCHMSA-N 463.669 4.133 0 40 JIAB COc1ccc(C(=O)N(C)c2nc3ccccc3s2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 26958202 KZIQZLWTYFLBSP-HOTGVXAUSA-N 473.620 4.248 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)COc2ccccc2F)cc1 26963701 AAFPJQUDGDSSOE-UHFFFAOYSA-N 497.519 4.171 0 40 JIAB O=C1/C(=C\c2ccc(OCc3ccccc3Cl)cc2)SC(=S)N1CCS(=O)(=O)O 27533490 WPIZDZMOQUOJET-GZTJUZNOSA-N 469.993 4.008 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccccc3)o2)cc1 27755440 YFXBGKAKTNERBM-SXWKCWPCSA-N 472.419 4.253 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)O 27903643 GTXHVOCRKXZSCD-VIZOYTHASA-N 495.713 4.062 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)c12 29077205 CYWAZMASEHDVRF-SFHVURJKSA-N 456.502 4.359 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 32624160 BIRDAOLMKXRIRL-IPJJNNNSSA-N 462.399 4.498 0 40 JIAB CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3nc(N4CCCCC4)sc23)CC1 32740473 AGDWPUOMNJYZEC-UHFFFAOYSA-N 463.607 4.089 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(N)c2c3c(sc2n1)CCCCC3 32745209 QVTDJQABSNCJQX-UHFFFAOYSA-N 471.608 4.240 0 40 JIAB O=C(Cc1csc(NC(=O)c2ccco2)n1)Nc1nc(-c2ccc3c(c2)CCO3)cs1 32869013 HFRQNYDAKVSXKD-UHFFFAOYSA-N 452.517 4.228 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)cs1 32903191 WCDBULUVTFAEII-QGZVFWFLSA-N 497.548 4.380 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(O)c3ccccc3n2)sc2c1CC[C@H](C)C2 32911005 XADMWEQBIWFKOE-LBPRGKRZSA-N 457.577 4.429 0 40 JIAB Cc1ccc(-c2ccc3nnc(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)n3n2)cc1C 33309503 BVCYJJLHBRPUMC-UHFFFAOYSA-N 474.996 4.343 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 33937334 DOADQHMYMZNLAT-UKILVPOCSA-N 494.640 4.407 0 40 JIAB C[C@H](Sc1ncnc2c1cnn2C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 36397067 KAWBZFXRAFTDFI-UGSOOPFHSA-N 466.954 4.468 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399528 UVXQJNKMQIYRBH-AWEZNQCLSA-N 472.332 4.447 0 40 JIAB Cc1c(-c2nc(-c3cccc(Cl)c3)no2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 49001695 LMIGJKATAUDQKO-UHFFFAOYSA-N 483.981 4.395 0 40 JIAB O=C(c1cccc(N2CCNC2=O)c1)N(CCN1CCCC1)Cc1ccc(Cl)c(Cl)c1 58062841 UEBKJBUMNDOLOA-UHFFFAOYSA-N 461.393 4.261 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323280 BSFXLUBCPDLVNY-UHFFFAOYSA-N 480.725 4.341 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O 100968461 LMTGYTVVQHRCGZ-VSKRKVRLSA-N 495.329 4.214 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1 101079022 QVAXQHPOXLYNKN-WCAYHLDQSA-N 463.331 4.259 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103716619 YNAJIUGLKCJTGJ-LLVKDONJSA-N 457.246 4.468 0 40 JIAB CCOc1ccc(CCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OC 216333761 MXGOHGCMEMDCTG-UHFFFAOYSA-N 498.576 4.158 0 40 JIAB Nc1c(Br)cc2nn(-c3cccc(I)c3)nc2c1Br 216872139 QEYORPGRCJSKSL-UHFFFAOYSA-N 493.928 4.132 0 40 JIAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(OC)c(C)c1 223140134 DBUYUILERSOTKP-IBGZPJMESA-N 450.988 4.323 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145644 WYFIBNXCEUOXSP-RUZDIDTESA-N 480.992 4.122 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1OC 223225792 GUGSJMBGIUITHN-XMMPIXPASA-N 460.574 4.159 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224212065 PODSBXIXAZBVNY-INIZCTEOSA-N 471.406 4.320 0 40 JIAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1C 224636240 PUVQRYGJKYQMMI-KRWDZBQOSA-N 452.532 4.073 0 40 JIAB Cc1cccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccccc2)c1 224993881 AYEZHJFSCBRJHE-UHFFFAOYSA-N 464.572 4.348 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225148670 FBFXIEXNNHZYCI-CYBMUJFWSA-N 468.000 4.091 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)s1)c1ccccc1 225338810 CWURJNXAYIVEPM-UHFFFAOYSA-N 466.544 4.170 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225546220 SZXSLJJJSJJIDI-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB Cc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225791833 CJLCCTNSYQMDBL-UHFFFAOYSA-N 489.018 4.430 0 40 JIAB CC(C)CSc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225801926 CHXYUOQKHODQRV-UHFFFAOYSA-N 496.602 4.490 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(Cl)c1 226058173 IAFFSIBRONIDMH-UHFFFAOYSA-N 489.819 4.241 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(Cl)cc1 226083637 BQWIQHZNRQHBRM-GDBMZVCRSA-N 485.831 4.381 0 40 JIAB O=C(CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccccc1Cl)Nc1ccccc1N1CCOCC1 257261379 LHARJEROWROOSJ-PUUVEUEGSA-N 484.040 4.483 0 40 JIAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2ccccc2F)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 257311607 UKHAKXYPUHRUNE-YJMBLLCNSA-N 450.595 4.358 0 40 JIAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cc(F)cc(F)c2)C1 257318133 VMPUDCONBFZMFL-JWQCQUIFSA-N 452.501 4.349 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccccc4Cn4ccnc4)C3)n2)cc1 257330058 XMPPPRLAHLPCOK-NRFANRHFSA-N 469.545 4.460 0 40 JIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O 257348380 FDUDUOISJCKURU-CZNPZYBMSA-N 478.626 4.185 0 40 JIAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)c1 260851090 DOHAURCTBZIKIC-LPPUWEFUSA-N 489.645 4.372 0 40 JIAB CCOC(=O)Nc1cc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1OCC 408586353 NUNHBLNTFPUVCC-UHFFFAOYSA-N 482.002 4.126 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)Cc1ccccc1 408636319 OFXPODGKPVWFIA-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c(C)c2)CC1=O 408648948 YUDBUPFVRXUTAL-HJMATGOFSA-N 486.568 4.218 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408660167 WJXXGIYYAOFAGY-HKUYNNGSSA-N 454.885 4.061 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1F 408696305 ZNDHZHKTXXFELK-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408909816 IJGYLOKUGUDECA-UHFFFAOYSA-N 461.337 4.267 0 40 JIAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057491 GQWUYUCPKBCPJY-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 409366075 ZEQARHRQHWABGK-PKNBQFBNSA-N 487.988 4.459 0 40 JIAB C[C@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc2c(c1)CCC(=O)N2 500095024 FIPVYSZDBDTPAR-SFHVURJKSA-N 455.558 4.454 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCc3ccccc32)cc1)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 504568494 PMLPRPSGCWZFFP-JOCHJYFZSA-N 493.567 4.257 0 40 JIAB Cc1ccc(Oc2cc(C)nc([C@H]3CCCCN3C(=O)c3ccnc(N4CCOCC4)c3)n2)cc1 585261946 DEVQXKFIPGBFKL-HSZRJFAPSA-N 473.577 4.485 0 40 JIAB CN(C)CCOc1ccc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc1 643562123 FPZLESRTFWALTB-UHFFFAOYSA-N 493.692 4.473 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3cn(C)cn3)CC2)C(=O)N1 643579782 KPRSMEQBTRZOGH-QHCPKHFHSA-N 480.653 4.369 0 40 JIAB CC(=O)N1CCC(N2CC[C@H]3CC(=O)Nc4cc(-c5ccccc5)ccc4OCC[C@H]3C2)CC1 1534646896 VDSKLOIFGJEBBY-ZEQRLZLVSA-N 461.606 4.414 0 40 JIAB O=C(CC1CCOCC1)NC[C@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CO1 2056225311 KOJVOWAOGQRFQI-JOCHJYFZSA-N 468.560 4.400 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913920 PXOWBZQXLUJBAH-UHFFFAOYSA-N 474.582 4.473 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(C4CCCCC4)nnc23)cc1 2432700 KMQRXCWCSPJFSO-UHFFFAOYSA-N 451.552 4.159 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1cccs1 2665764 NQWPTMQTRXCKPQ-FJJYYWMZSA-N 479.410 4.167 0 40 JIAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21 2691044 GALGXUMQZYOQKJ-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccccc1Br 3240999 HYWIJRSRJNLSAZ-UHFFFAOYSA-N 495.376 4.107 0 40 JIAB Nc1nc(SCC(=O)NC[C@@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)n[nH]1 3417987 IQQTXJOKHVPCEX-AWEZNQCLSA-N 461.378 4.215 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1 3436707 MKGLIMJOUHXOBH-UHFFFAOYSA-N 451.451 4.435 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@@H]4COc5ccccc5O4)n3C)n2)cc1 3477752 XQEKAMOUGRWZLN-IBGZPJMESA-N 479.587 4.490 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCC(Cc4ccccc4)CC3)cc2c1 6014934 WYFCQOQJLYNXOT-RUZDIDTESA-N 486.620 4.322 0 40 JIAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(O)nc2cc1OC 8772697 NBOKFGRVUHMWFU-QHCPKHFHSA-N 466.586 4.413 0 40 JIAB Cc1ccc(C)c(Sc2ccc(NC(=O)Cn3cc(S(=O)(=O)N4CCCC4)ccc3=O)cc2)c1 9056803 WNTLRZSXXRYIQP-UHFFFAOYSA-N 497.642 4.040 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1OC 9154517 NIUKCGRBWZRRSF-UHFFFAOYSA-N 477.435 4.498 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9284326 XKWVBTOTRFFPFV-INIZCTEOSA-N 478.998 4.434 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C(c1ccccc1)c1ccccc1 9315458 QSCKSWQBANZDGG-UHFFFAOYSA-N 494.613 4.265 0 40 JIAB O=C(CSc1ncccc1C(=O)NCCOc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 9337165 NQCYRDOMCPTRCE-UHFFFAOYSA-N 485.949 4.003 0 40 JIAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)Nc4ccc(F)cc4)n3n2)n1 9472036 MPMYUWNQQHWUSJ-UHFFFAOYSA-N 475.553 4.203 0 40 JIAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC1CCC(C(=O)NC2CCCC2)CC1 9487974 NNNOZWZNEBEZDY-IMQCZEGASA-N 483.653 4.330 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 9491997 QFRONMSADNWQFS-UHFFFAOYSA-N 488.960 4.351 0 40 JIAB CC(C)[C@@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3)C(=O)NC(N)=O 9506831 HRYNLAJGOGPTEE-KZULUSFZSA-N 488.610 4.023 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 9518547 RJOATSFYAVBZNN-KRWDZBQOSA-N 497.507 4.448 0 40 JIAB Clc1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)n2C[C@@H]2CCCO2)cc1 9583101 WPGPMWUZKNHMCH-SFHVURJKSA-N 453.959 4.046 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2Cl)cc1S(=O)(=O)N1CCCC1 9669951 STEBCNUMCMEGBM-UHFFFAOYSA-N 473.776 4.148 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C2=O)cc1 9720671 KZKILOQLSTXUCQ-MTJSOVHGSA-N 462.531 4.173 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)NCc1ccccc1Cl 9751014 PCAAPYZGFLZQEA-INIZCTEOSA-N 483.977 4.384 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2C)C(C)C)cc1 9763510 TZADNQFCNIEVQE-CUWPLCDZSA-N 457.644 4.038 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)n2C[C@H]2CCCO2)cc1 9797137 GJQHVDQLDOAAEL-LJQANCHMSA-N 468.579 4.255 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 9798856 XUSHQWDRSMUDME-UHFFFAOYSA-N 473.554 4.351 0 40 JIAB CCc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)s1 9877018 LWUOPBRUPIZYND-MBSDFSHPSA-N 496.589 4.249 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 9953283 CPIWQKXLVNEVHU-QGZVFWFLSA-N 473.558 4.087 0 40 JIAB Cc1cnc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Oc2ccccc2)cn1 9956106 BHWJXBYJJSLJSN-UHFFFAOYSA-N 452.536 4.004 0 40 JIAB O=C(c1cc2cccnc2n(Cc2ccc(Cl)cc2)c1=O)N1CCN(c2ccccc2)CC1 10188174 HHKORGPMPONIRT-UHFFFAOYSA-N 458.949 4.061 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N[C@@H](C)CCC(C)C)nc3ccccc3c2=O)cc1 10439041 UPEQAFJVQUOCGA-SFHVURJKSA-N 453.608 4.486 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 10449855 MBRHCIYDDDVVLL-IBGZPJMESA-N 450.560 4.009 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCOC(=O)c2cccc(Oc3ccccc3)c2)cc1 12561782 QOIPIDTZEDBBOK-UHFFFAOYSA-N 496.585 4.096 0 40 JIAB O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12600668 PHHVEFSIWXGFJR-UHFFFAOYSA-N 490.069 4.408 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12697197 GXERIUSJANTIRF-UHFFFAOYSA-N 486.977 4.045 0 40 JIAB COCCn1c(SCC(=O)NCCc2ccc(F)cc2)nc2sc(-c3ccccc3)cc2c1=O 12755864 WJOJWURQXLUUOA-UHFFFAOYSA-N 497.617 4.362 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12816468 HBVLXTFJXSZWKJ-UHFFFAOYSA-N 467.616 4.496 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13024882 UYKCHDVOWGFDFQ-SANMLTNESA-N 499.571 4.239 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13031426 IFBCVBOZJGNJQS-MHZLTWQESA-N 485.588 4.450 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13032497 FKBBBCVXAJHGFC-QHCPKHFHSA-N 463.513 4.243 0 40 JIAB CCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@H](C)C3 13130652 CGKDQMXSFOFTSM-INIZCTEOSA-N 498.674 4.153 0 40 JIAB Cc1cc2cc(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2cc1C 13498949 BSZGBEPOFXFTPC-DEOSSOPVSA-N 466.630 4.218 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504955 NUPNTOQAQBEZCJ-MHZLTWQESA-N 486.595 4.398 0 40 JIAB COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13682645 VOWKUVABZJKPBB-AWEZNQCLSA-N 457.379 4.183 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 14200116 KPTMYMQLITWEFG-UHFFFAOYSA-N 481.339 4.369 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(c2nc3ccccc3o2)CC1 14368339 OMJMXIUSGLKNFS-UHFFFAOYSA-N 482.606 4.248 0 40 JIAB O=C1c2cccc(N3CCN(C/C=C/c4ccccc4)CC3)c2C(=O)N1Cc1ccccc1F 14983252 IYFAVEAOASWYST-JXMROGBWSA-N 455.533 4.457 0 40 JIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 15096113 HRIXGFOHAFJFJV-MRXNPFEDSA-N 458.488 4.117 0 40 JIAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)COc1ccc(Br)cc1 16282525 LVMQISXDYMEUSG-UHFFFAOYSA-N 458.341 4.250 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 17050713 UMSNPGFSTGZUSB-UHFFFAOYSA-N 496.585 4.415 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C1 17244574 VQOQCPJIEANXSR-GASCZTMLSA-N 451.386 4.368 0 40 JIAB CC(=O)Nc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 17723014 BCRALWJTFKMIOT-ZRBLBEILSA-N 461.905 4.350 0 40 JIAB CCOc1cc(C(=O)NCc2cc(OC)c(OC)cc2OC)ccc1OCCOc1ccccc1 18113330 YQJSTJSGOCSZJJ-UHFFFAOYSA-N 481.545 4.499 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C 19047700 CPTVWULRYBMXGU-UHFFFAOYSA-N 475.998 4.002 0 40 JIAB COc1cccc(-c2cc3nc(SCC(=O)c4ccccc4Cl)n(N)c(=O)c3s2)c1 19797137 WWJDYQGYPKEYHR-UHFFFAOYSA-N 457.964 4.476 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 20023090 RSTXHWYIOQCLLX-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c(C)c1 20456256 QWGBJVIHXNYXBO-GOSISDBHSA-N 493.467 4.485 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 20460772 VDVCTWXZBNKQHK-IBGZPJMESA-N 468.575 4.085 0 40 JIAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)NCc4ccccc4)nc-3c3cc(F)ccc32)c1 20937147 SYAWRJKNMBGBQD-UHFFFAOYSA-N 454.505 4.115 0 40 JIAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 22024306 CKLHEDZTROIAIP-INIZCTEOSA-N 460.525 4.474 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccccc3)CC2)cc1 22854578 PIJYCFXGTIHVJJ-QFIPXVFZSA-N 463.607 4.369 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 23854742 YBLRVOXEENTQFW-UHFFFAOYSA-N 479.584 4.038 0 40 JIAB CC(=O)Nc1ccc(Nc2nnc(SCc3ccccc3Cl)n(-n3cccc3)c2=O)cc1 28536333 XEHIQZISWKDDRG-UHFFFAOYSA-N 466.954 4.399 0 40 JIAB CCN1CCC(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1 29607609 FGJGZCNZKNSFJG-UHFFFAOYSA-N 456.395 4.008 0 40 JIAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1C 32641066 MUULRENYRODEII-HKUYNNGSSA-N 483.428 4.480 0 40 JIAB O=C(CC1(Cc2nc3ccccc3s2)CCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1 32722052 WWPQTFLELVJVDA-UHFFFAOYSA-N 489.688 4.384 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1CCOC 33273935 AORXQITUFMOHCL-UHFFFAOYSA-N 476.602 4.342 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4Cl)cc3)C2=O)o1 33735708 GTNPOWCDRWVCBV-NDENLUEZSA-N 466.877 4.392 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)c(C)c1 33786718 FIELRUSNKBHHOG-QGZVFWFLSA-N 465.413 4.414 0 40 JIAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)NCc3ccco3)c12 39556532 YTZNDSMOVISCMT-UCQKPKSFSA-N 484.581 4.375 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)cc1 39996386 GFWCVTKWFQYKOE-QHCPKHFHSA-N 457.559 4.065 0 40 JIAB CCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(Cl)cc1 40395894 LIQQABUZRCYREH-UHFFFAOYSA-N 475.936 4.388 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985417 KXWAOGUPAQLWAD-HSZRJFAPSA-N 452.532 4.069 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1ccc2c(c1)OCO2 67207373 CGUKMPZIJQERKM-UHFFFAOYSA-N 467.279 4.335 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(=O)c1CCO 67316553 FYGGQQSUAUHIGQ-UHFFFAOYSA-N 466.752 4.352 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(Br)cc1 67689461 SQHIPDUQKUQAJG-UHFFFAOYSA-N 498.764 4.266 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2ccsc2c1=O 67689823 PXOMKYQDTFULBZ-UHFFFAOYSA-N 479.583 4.448 0 40 JIAB O=C(COc1ccc(N2CCCC2=O)cc1)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 89788177 RVNZHJUQQSZUDQ-UHFFFAOYSA-N 476.404 4.280 0 40 JIAB COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115242 ZWJIOJFGBCWQOP-FQEVSTJZSA-N 474.465 4.353 0 40 JIAB biogenic Cc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@H]2CC(=O)N(c3ccccc3C)C2=O)c(C)c1 96288452 JDFXXDWWBZVNOY-DEOSSOPVSA-N 489.645 4.493 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2ccccc21 100873350 WBPZDZOZUQMXBR-AXUOHLPSSA-N 487.647 4.044 0 40 JIAB COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c2cccc(C(F)(F)F)c2)c1 102517757 ULLLQKAXELGNSP-PBFVBANWSA-N 470.447 4.125 0 40 JIAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102767549 SNVNZNRCDXENJU-TZRRMPRUSA-N 494.931 4.417 0 40 JIAB O=C(N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 102911047 FIGCGDVOHQLTSI-VKFLQFAXSA-N 491.868 4.404 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 216442734 OGNWVDCHLLCPAD-UHFFFAOYSA-N 482.602 4.251 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223170344 VPIAYBRCEYFBFO-CYBMUJFWSA-N 474.932 4.491 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 223700174 XQLKIQMRPUWWPK-FGZHOGPDSA-N 454.983 4.370 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccc(C)c(C)c1 224561650 FYCJKBBZDUCCJF-UHFFFAOYSA-N 464.587 4.237 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)s2)cc1 224945279 DIMCLVMNWGJTPA-UHFFFAOYSA-N 464.572 4.167 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)cc1 225117232 HAQUCDVOPDFWBJ-UHFFFAOYSA-N 464.587 4.274 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCOc2ccccc21 225843932 ALPJFUVDVRWHBL-UHFFFAOYSA-N 454.935 4.131 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)CCc4c(OC)cccc4OC)cc32)cc1 225993167 LLDXEODDQXJCNK-UHFFFAOYSA-N 460.530 4.487 0 40 JIAB Cc1ccc(CN(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226017742 YQXMOTLGSVDYQY-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CN2CCC[C@@H]2[C@H]2CCCN(Cc3ccccc3)C2)CC1 245225574 YJRMUQWVGCWAGH-XTEPFMGCSA-N 488.676 4.240 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)c4cnn5cccnc45)CC3)CO[C@H]21 257241920 IAFWHDHLYPXIDO-RBBKRZOGSA-N 476.577 4.299 0 40 JIAB CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cnc3ccccc3c2)C1 257338201 YWKZUPSKJWHOOA-OAQYLSRUSA-N 453.546 4.064 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 260767877 PTWVEJGKZHVFPL-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)Cc1ccc(Br)cc1 408610198 OFLXXKVMLTXRJD-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 408624504 QNTARSOUQFLMFP-GFCCVEGCSA-N 464.893 4.371 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1cccs1 408650334 MISVVQFYSNYZQS-ZIAGYGMSSA-N 465.358 4.470 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408658248 QJCCGNRFUKPRQI-SFHVURJKSA-N 460.486 4.022 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc(F)cc1 408664488 SSSLZGLTAZHPTO-URFUVCHWSA-N 495.337 4.357 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N[C@H](C)CCc1ccccc1 408674635 AUJPEPIYFSVPGD-LJQANCHMSA-N 470.566 4.451 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1cccc(Cl)c1 408700758 LISMRCVLYFNWMC-UHFFFAOYSA-N 467.056 4.486 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1OC 408702857 INZBUOKSQQDQRH-QGZVFWFLSA-N 466.509 4.221 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 408704651 QXLUYGNRDBFVNQ-UHFFFAOYSA-N 458.923 4.207 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 408739139 YHJBJYCHTWHXPA-KRWDZBQOSA-N 492.313 4.174 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(Cl)c2)cc1 408920222 BSTRFCZZJUMJSU-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 408984845 NBMDZLPLLBEIRC-ZCVTWQBDSA-N 489.622 4.325 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2C)c1 409165394 XSYOIWRXWAHOFA-UHFFFAOYSA-N 495.649 4.290 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)cc1 409168907 NMPZJIFGWHHMEB-OAQYLSRUSA-N 469.586 4.429 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2CC)cc1 409171085 YZQDKIOGWCJJIM-LJQANCHMSA-N 495.649 4.292 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 409204871 CVIJOKBCVVUKDS-LJQANCHMSA-N 468.575 4.360 0 40 JIAB O=C1NC2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C(=O)N1Cc1ccc(Cl)cc1 1075976330 OLBIORLJPYWBSO-UHFFFAOYSA-N 473.282 4.498 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)cc2)C[C@H]3C(F)(F)F)cc1 674392 RJSABRIKCRTSLN-UXHICEINSA-N 460.456 4.491 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C(=O)Nc2ccccc2OC)C(C)C)cc1 846206 LUJKCPYKMNNEGG-DEOSSOPVSA-N 475.545 4.349 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Cc3ccccc3)c(C(=O)OC)c2C)cc1 871284 BIYROQDWLXLPFX-UHFFFAOYSA-N 480.542 4.453 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 883295 QVIDWGQZJTVYMX-UHFFFAOYSA-N 471.026 4.021 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c1 960031 XPDJWIOHJJBWKF-UHFFFAOYSA-N 491.931 4.387 0 40 JIAB COc1cc(NC(=O)c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)cc(OC)c1OC 1397097 XJUASDAMFZGFOS-UHFFFAOYSA-N 463.317 4.482 0 40 JIAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccccc3)CC(=O)N21 2108705 HRFWDBNLHBTJOZ-ABYGYWHVSA-N 479.580 4.494 0 40 JIAB biogenic Cc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCCC(=O)O)nn32)cc1 2486756 UHOIDCMOFOJFLY-IBGZPJMESA-N 451.914 4.489 0 40 JIAB CCOc1ccccc1C(=O)OCC(=O)c1cc(C)n(-c2c(C)n(C)n(-c3ccccc3)c2=O)c1C 2660298 BJQBLPQGYJBIIU-UHFFFAOYSA-N 487.556 4.330 0 40 JIAB C[C@@H]1CCc2c(sc3ncnc(Oc4ccc(S(=O)(=O)N5CCOCC5)cc4Cl)c23)C1 3331825 HCAKQUFASZYPJS-CYBMUJFWSA-N 480.011 4.283 0 40 JIAB Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)c(C)sc2n1 3332726 NQCPCPYJHGVTRF-UHFFFAOYSA-N 453.593 4.145 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccnc2)c(C)c1 3430215 RNWVIAAXSYFXSB-UHFFFAOYSA-N 473.558 4.083 0 40 JIAB CCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6149766 STEFRHHFISNGBO-UHFFFAOYSA-N 465.619 4.327 0 40 JIAB COc1cc(Cl)ccc1NC(=O)COc1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1OC 8705594 OEZQRVQKLYZPSI-QHCPKHFHSA-N 467.909 4.229 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1ccccc1C(=O)NC1CCCC1 8777393 WAPHQZUHJOFIEY-UHFFFAOYSA-N 462.579 4.078 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c1 9275100 VCXUALXVWNKFKU-UHFFFAOYSA-N 454.552 4.026 0 40 JIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9345997 FVKIUMNANHZUJM-LRSLUSHPSA-N 457.509 4.328 0 40 JIAB CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1c(OC)cccc12 9524474 GMIVYJSSSIOCKF-FVJLSDCUSA-N 477.380 4.181 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)NCc1ccc(Cl)cc1Cl 9540445 HGVXHTSEQZMCKT-INIZCTEOSA-N 452.319 4.297 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 9618792 CPRXWDVXDBUYIV-PBHICJAKSA-N 451.527 4.353 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3C)cc2)cc1 9666047 ZZCXKYOPZOVXHH-UHFFFAOYSA-N 477.546 4.457 0 40 JIAB CCCCn1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c2ccccc2c1=O 9670943 YWALULBHQXKFNO-UHFFFAOYSA-N 474.483 4.304 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 9714377 QKSPBDKJUQVDCU-UHFFFAOYSA-N 487.585 4.361 0 40 JIAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 9742359 JXWIITKDLRWBPZ-GOSISDBHSA-N 459.973 4.034 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2cccc(C)c21 9753091 RSMHXTBKRCGNTP-AREMUKBSSA-N 491.544 4.061 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3ccccc3c2=O)cc1 9857277 OGXFKIYDALEZHS-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB CCc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)s1 9877004 LWUOPBRUPIZYND-WZONZLPQSA-N 496.589 4.249 0 40 JIAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 10218705 UJVVWKCEJXRDAD-UHFFFAOYSA-N 461.590 4.416 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)cc2)c1 10449743 BLEMMBFCJBTZTH-LJQANCHMSA-N 480.586 4.185 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 11096173 CGWNLTKVOIEBEF-UHFFFAOYSA-N 490.025 4.006 0 40 JIAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCC(O)(c2ccc(Cl)cc2)CC1 12389235 JQYWDJXITQYOOY-UHFFFAOYSA-N 495.023 4.179 0 40 JIAB biogenic Cn1c(CNC(=O)CSc2nnc3c4ccccc4nc(-c4ccccc4)n23)nc2ccccc21 12428121 WKRWCEITFAQYGK-UHFFFAOYSA-N 479.569 4.240 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 12550542 COCSDJDDEUTBCS-INIZCTEOSA-N 465.604 4.384 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)c1 12743809 ZTFFUOVGXIKAIQ-PZJWPPBQSA-N 483.659 4.282 0 40 JIAB O=C(NCc1ccccc1Cl)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12802952 UEVSEWYIAALZMV-UHFFFAOYSA-N 452.363 4.405 0 40 JIAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12911883 ORAYRHMUQYKHNM-UHFFFAOYSA-N 470.353 4.294 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)ccc1F 12925979 UYJJNOCAPHVOHE-UHFFFAOYSA-N 499.612 4.484 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2C2CCCC2)cc1 12988935 DHWQJYDCALSYSA-QFIPXVFZSA-N 462.579 4.267 0 40 JIAB COc1ccc(-c2nc(CC(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)cs2)cc1 13116882 QBBVMWDHXSGMMW-HSZRJFAPSA-N 477.586 4.168 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccccc2)cc1 13138384 JCFFIYSNLGYZMJ-UHFFFAOYSA-N 482.646 4.361 0 40 JIAB CCOc1ccc2oc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)c(C)c2c1 13164426 CXMVFUKDZSWBBM-UHFFFAOYSA-N 492.963 4.302 0 40 JIAB CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716811 YLCVWHTZALWMJL-JOCHJYFZSA-N 497.583 4.216 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 13858201 BMETUCXNCJYJMU-JTQLQIEISA-N 479.755 4.043 0 40 JIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(I)cc2)c1 14276226 BSGVCSWKCYNRNI-UHFFFAOYSA-N 487.750 4.420 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(N)s2)[C@H]1c1ccc(OC)c(OC)c1 14608122 MAPQLLCEXABUEX-FQEVSTJZSA-N 496.618 4.356 0 40 JIAB O=C1C[C@@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 15307177 PZDSXESEXVQMSB-GOSISDBHSA-N 456.732 4.240 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)c2ccco2)cc1 15781224 YHBFIFVVLLCGIL-LJQANCHMSA-N 453.438 4.252 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)cc1 15865460 VEHJSZNVXHNNCF-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N23)c1 15957633 QJGYFTJVOHERBQ-VWNXMTODSA-N 467.481 4.358 0 40 JIAB biogenic CSc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 16176055 CRAUDWDXVLSOAB-UHFFFAOYSA-N 499.614 4.210 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1 16902966 FHYKJZGZHFSWPR-CTNGQTDRSA-N 457.530 4.005 0 40 JIAB COc1ccc(CN(C(=O)Nc2ccccc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 18180511 MLYULPULNYEQKD-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 19821381 HAWGZOZZWBWULF-UHFFFAOYSA-N 474.492 4.428 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 20021389 KNCPRLPAKLKXML-SFHVURJKSA-N 462.637 4.085 0 40 JIAB COc1cc2[nH]c(=S)nc(NCCCN3CCN(c4ccccc4F)CC3)c2cc1OC 20214773 SWLMPGVLIGONLR-UHFFFAOYSA-N 457.575 4.073 0 40 JIAB C[C@H](C(=O)NCc1ccccc1Cl)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@@H](C)[C@@H]2[C@H]1O 20466916 FSLFDLLBZPVIIG-JIWZKUGISA-N 499.055 4.004 0 40 JIAB biogenic,in-vitro Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)cc1C 20492664 QOZVHJIDSLQMHA-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C 22195642 NFBQEKXTDCSYNI-AUUYWEPGSA-N 485.610 4.002 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCCCCC2)cc1 22232279 RIYYSQVADUCVKT-UHFFFAOYSA-N 450.988 4.088 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(F)cc2)CC1 22536577 CQFJHXXWLIXBPX-KRWDZBQOSA-N 462.587 4.236 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N(C)c2nc3ccccc3s2)c1 24763579 NMDNHYUEKLJJTM-UHFFFAOYSA-N 482.425 4.366 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cc1 27631444 VFQHWQOPXDEIJL-DEOSSOPVSA-N 469.585 4.243 0 40 JIAB Cc1ccc(NC(=O)CN2CCCC[C@H]2CNC(=O)Nc2ccccc2)c(Br)c1 30590003 IYMPBAKFDMWYCX-SFHVURJKSA-N 459.388 4.372 0 40 JIAB O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)C1CCN(C(=O)Nc2ccccc2)CC1 32842169 AFDCHGRMBKDWLR-UHFFFAOYSA-N 463.578 4.330 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)[C@@H](C)NC(=O)Cc3cccc4ccccc34)CC2)c(OC)c1 32859735 HWFCZSSZZIXMOO-LJQANCHMSA-N 488.584 4.229 0 40 JIAB COc1ccc(Nc2nc(COC(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)cs2)cc1 32946385 XGVAFADWOBZIAD-IBGZPJMESA-N 493.541 4.027 0 40 JIAB CCN(C(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)c1nc2cc(Cl)ccc2s1 32970840 BZCTXJBETCLXSG-UHFFFAOYSA-N 457.939 4.249 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 34771762 QBYGWRPKIFJJTC-OAHLLOKOSA-N 488.013 4.111 0 40 JIAB O=C(NCc1cccc(CN2CCOCC2)c1)c1ccc(CN2CCc3ccccc3C2)cc1 38831752 XFKQLOBLSHDMCS-UHFFFAOYSA-N 455.602 4.007 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N(C)C1CCCC1)S(=O)(=O)c1ccc(C)cc1 44901863 CCFQPCHFDUPELV-UHFFFAOYSA-N 450.988 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3ccc(C)cc32)cc1 64985906 MHTVXCRGQFRJJJ-JOCHJYFZSA-N 458.486 4.177 0 40 JIAB COc1ccc(-c2cc3c(N4CCC(C(=O)NC5CCCCC5)CC4)nccn3n2)cc1OC 67263460 FBHRGYORQVMZLA-UHFFFAOYSA-N 463.582 4.079 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1O 84595054 LEKGXKBFBOUQJE-VWLOTQADSA-N 457.574 4.062 0 40 JIAB C[C@@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1 89368999 ZZECNUFEABPIDZ-QFIPXVFZSA-N 461.631 4.166 0 40 JIAB C[C@@H]1CSC(N(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)=N1 89941383 MVQJABNWLDJLJC-UZLBHIALSA-N 478.039 4.408 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(OC)c2)n1CC 101189685 LGORZDGEFQNKLP-UHFFFAOYSA-N 456.568 4.324 0 40 JIAB O=C1c2ccccc2C(=O)N1c1ccc(NC(=S)NC(=O)C(Cl)(Cl)Cl)c(Cl)c1 106107163 MWIBRVXBCJLLSK-UHFFFAOYSA-N 477.156 4.324 0 40 JIAB C[C@@H](NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)[C@@H]1C[C@H]2CC[C@H]1C2 106520633 YRQLSGXDCVWWPF-JKBKZWBZSA-N 491.661 4.293 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 222781066 TXFYMWGUBVMAII-CQSZACIVSA-N 455.407 4.399 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 223070326 LKIDXFPJSQSYJS-SFHVURJKSA-N 461.400 4.307 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 223257951 XLRPOBSUZRFCCS-HHHXNRCGSA-N 490.600 4.167 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2)s1)c1ccc(Cl)cc1 223359631 ZWTCVHVIKJNCAP-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1C 223415774 PWDJBMQIGALWCN-INIZCTEOSA-N 453.402 4.018 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223800592 NWWIESHEKKYALG-MRXNPFEDSA-N 472.529 4.179 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223982800 FKKCSKVCGLHEJW-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COCc1cccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224018720 XCGURQSWAZFEIC-UHFFFAOYSA-N 462.930 4.460 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1cccc(Cl)c1 224066332 AUJUTVFWDAEDCA-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1cccc(F)c1 224801254 QNRRVTQGKPUINU-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 225092636 FQPSZMUPXPZHQS-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225400893 VSELUTHVSWTAHQ-OAHLLOKOSA-N 467.791 4.261 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225640507 XYGMHTFZWPVFSE-DEOSSOPVSA-N 493.003 4.430 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)s1 225648905 ONGNKQLLTKYEOJ-UHFFFAOYSA-N 480.571 4.479 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)s2)cc1 225847480 JESUWZUSVNKKJF-UHFFFAOYSA-N 472.592 4.031 0 40 JIAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1 225892227 BXBDGJGEUWBPQY-SFTDATJTSA-N 481.714 4.228 0 40 JIAB COc1cc2c(cc1NC(=O)CN1CCC3(CC1)CN(S(C)(=O)=O)C(C)(C)C3)oc1ccccc12 257211816 CANITOSSCQGNLY-UHFFFAOYSA-N 499.633 4.059 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@H]3O[C@@H]21 257294094 QSJYNUDMGYUELW-FMNIHWTGSA-N 495.572 4.328 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260790638 FNHIGHDKHRBVBP-YJYMSZOUSA-N 489.421 4.433 0 40 JIAB COC(=O)COc1c(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cccc1OC 408529819 JLIBRGFHQFUMGM-LICLKQGHSA-N 492.347 4.246 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 408535119 UQQYGKQAMFRJNN-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 408615166 MTZLWLYYHSUOLP-SFHVURJKSA-N 477.948 4.270 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408653310 FEDBRAGUWYLOPQ-CALCHBBNSA-N 473.312 4.245 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408662513 DZJOVJKIDDVXJW-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1 408664156 YVVIQXDUDZXDQZ-YPKJATJDSA-N 495.362 4.287 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O 409015003 QWLCXLWQLUUYFI-MQMKENTISA-N 459.495 4.401 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409141136 HPISUESHBNVVDL-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409196316 SWELUIGNLCWDAZ-LPYMAVHISA-N 476.510 4.295 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1OCc1cccc(C(=O)O)c1 409226257 MINLLLCFMOKLDK-HYARGMPZSA-N 472.497 4.374 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)c(C)c2)cc1 409376281 WQYARBCJEUWYJW-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1 1643730465 GCQMWFPEHRWYGH-UHFFFAOYSA-N 459.571 4.091 0 40 JIAB CCOc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)cc1OC 958570 YUYOPSWYAYCWQP-FQEVSTJZSA-N 485.997 4.027 0 40 JIAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(OC)cc3)CC(=O)N21 2109849 BSCPJJFMYJQNSY-ABYGYWHVSA-N 495.579 4.460 0 40 JIAB biogenic CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1F 2652146 OPDCLZSSIBYAPE-UHFFFAOYSA-N 488.548 4.324 0 40 JIAB O=C1NC(=S)NC(=O)C1=C1C=C(c2ccccc2)N(CCc2ccccc2)C2=C1CCCC2 2692974 MXCJFYCOVVZZKW-UHFFFAOYSA-N 455.583 4.241 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(C)c3)c2=O)=N1 2749815 PHELKAPRLUZQLO-LBKCIFGTSA-N 465.578 4.182 0 40 JIAB FC(F)(F)c1nn(Cc2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C2CC2)c1Cl 2809696 MTWJMMFUFXTWTN-UHFFFAOYSA-N 458.835 4.258 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3)o2)c1 3297341 DPFLEOUJFFRABI-UHFFFAOYSA-N 497.545 4.344 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1ccccc1 3341548 BAMHRHHJUIHVEL-QHCPKHFHSA-N 472.010 4.198 0 40 JIAB CCCCCCOC(=O)[C@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 4119348 YGNNTLCZRINKLY-QHCPKHFHSA-N 490.556 4.241 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccc(Cl)cc1 6135591 AZSYXSAIRGBVQB-UHFFFAOYSA-N 457.987 4.186 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)sc2c1CCCC2 8741542 OFXKPXNHFCOXLP-ZRBLBEILSA-N 488.565 4.465 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N[C@@H](Cc3ccccc3)C(C)=O)n2-c2ccccc2)c1 8826300 GRWNYHRZCASPBM-DEOSSOPVSA-N 486.597 4.352 0 40 JIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8879177 VCNONJDEYHMNQR-CQSZACIVSA-N 492.972 4.373 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 8897812 RJMJLLRVMPEYLG-UHFFFAOYSA-N 492.601 4.158 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4ccco4)nn2c(=O)n3CC(=O)c2ccccc2)CO1 8992660 NQRQUVYBHJOKRG-UHFFFAOYSA-N 460.515 4.100 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc(OC)cc3OC)nc3ccccc3c2=O)cc1 9125275 HELKNTVUDSNLOD-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1Cl 9227683 KWLYSGLTRAUOLA-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9238043 AAFCGFHJFZCZFV-LEWJYISDSA-N 461.522 4.491 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)c1 9252555 HJMZWOUMYLFTDQ-UHFFFAOYSA-N 480.521 4.272 0 40 JIAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 9262911 XIXAAAQKXKDMLG-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(F)cc3)scc12 9381408 UHLIMVRJLBSJCW-UHFFFAOYSA-N 451.479 4.324 0 40 JIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9492840 IDXOZPVDGTYFGG-UHFFFAOYSA-N 497.617 4.237 0 40 JIAB COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1Cl 9507147 AIGWNLGRLNPFBD-UHFFFAOYSA-N 474.922 4.173 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)nc2ccccc21 9583187 MECSMEMBDWELTP-UHFFFAOYSA-N 481.043 4.327 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1ccc3c(c1)nc(C)n3-c1ccccc1)OCO2 9588575 XNCIDBWHCFFUFS-UHFFFAOYSA-N 471.469 4.061 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 9632114 SBTJXUIDDSNOEU-UHFFFAOYSA-N 452.565 4.142 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)n2C2CCCCC2)cc1 9662699 UIIFOXXYEQGILQ-LJQANCHMSA-N 490.695 4.143 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)C2)cc1 9741243 NRVMSDZOKORTDV-LAUBAEHRSA-N 485.631 4.069 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1 9838805 MKQJWRBGNAXQGW-UHFFFAOYSA-N 488.544 4.397 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1 9882765 AQSYQZDTZYVELW-UHFFFAOYSA-N 454.530 4.169 0 40 JIAB Cc1cc(C(=O)Cn2c(C)nc3ccccc32)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9959471 RHVPXCCPPMYYFW-UHFFFAOYSA-N 453.546 4.433 0 40 JIAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1 10218665 CXKPAAPIEJRAIM-UHFFFAOYSA-N 461.590 4.416 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(Cl)cc3)c3ccccc32)cc1 10272459 NAFAMSLWNKBRAD-AREMUKBSSA-N 492.000 4.244 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)Cc2ccccc2)cc1C 10301620 QFTGBDVDUXWKJZ-UHFFFAOYSA-N 498.601 4.241 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@]3(C)CCS(=O)(=O)C3)n2C2CCCC2)cc1 11019061 WKGMAEGNHMOHPW-XMMPIXPASA-N 490.695 4.143 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CCC2 11667490 CZJJCUQEBXYEGZ-HZPDHXFCSA-N 490.647 4.332 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NC12CC3CC(CC(C3)C1)C2 12312233 WSJDRPBDCZUKSS-WMVQRKQLSA-N 458.653 4.363 0 40 JIAB Cc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)NCc4ccc(Cl)cc4)c3=O)n2)cc1 12414979 UBHZQKOSGDRGFN-UHFFFAOYSA-N 462.937 4.460 0 40 JIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccccc1C(=O)NCc1ccco1 12517034 UOWROVSDKGTIKA-UHFFFAOYSA-N 473.558 4.399 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nc(C)c(C)n1C[C@H]1CCCO1 12535281 KUJQGJCWTSOTRM-MRXNPFEDSA-N 485.391 4.323 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 12645630 WGINECZFPIFOMC-AUWRGOTOSA-N 495.645 4.011 0 40 JIAB O=C1CN(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c2ccccc2N1 12684305 NBKAQTPZQQXYTR-UHFFFAOYSA-N 455.445 4.183 0 40 JIAB CCc1ccc(C([C@H]2C(=O)c3ccccc3N(C)C2=O)[C@H]2C(=O)c3ccccc3N(C)C2=O)cc1 12814239 ZKVNXSKLYCPJID-DQEYMECFSA-N 466.537 4.284 0 40 JIAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12944563 YAYLOJJOABSZOG-NRFANRHFSA-N 468.953 4.286 0 40 JIAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12977830 VKCNFXDJQOQLQJ-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(SC(F)(F)F)cc1 13099399 NQXYLBNAKZWHRH-ZDUSSCGKSA-N 451.470 4.134 0 40 JIAB CCCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCC3 13149720 REPJRHJNMDLDHX-UHFFFAOYSA-N 483.615 4.443 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1F 13506352 KVUIWRDEJWBVGQ-DEOSSOPVSA-N 494.592 4.154 0 40 JIAB COc1ccc([C@]2(c3ccc(OC(C)=O)cc3OC(C)=O)C[C@H](c3ccccc3)NC(=S)N2)cc1 13572643 AGUXLENKMNJEQJ-SQHAQQRYSA-N 490.581 4.399 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCC[C@H](C)C1)S(=O)(=O)c1ccc(SC)cc1 13669824 GIGNESSINPKSIP-SFHVURJKSA-N 462.637 4.261 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2c(F)c(F)c(OC)c(F)c2F)CC1 14279369 HDLHZKXZCBDFOW-UHFFFAOYSA-N 473.854 4.216 0 40 JIAB COc1ccc(NC(=S)N2CC3(C)CN(C(=S)Nc4ccc(OC)cc4)CC(C)(C2)C3=O)cc1 16808495 QNIRHZZESXKYBT-UHFFFAOYSA-N 498.674 4.011 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCCO2 18838665 NKVIMEASLQABSW-INIZCTEOSA-N 478.998 4.167 0 40 JIAB Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccc(F)cc2)n1 19899205 KAJNHDLFFALKAW-UHFFFAOYSA-N 469.568 4.244 0 40 JIAB O=C(Cc1ccccc1)NC(Nc1ccc(Br)cn1)(C(F)(F)F)C(F)(F)F 19944203 JMKHUEOLLPPMAZ-UHFFFAOYSA-N 456.184 4.436 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 20009690 UYFJDLPTGPORCJ-LJQANCHMSA-N 480.920 4.155 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1 20013793 JHGBBTXFUNNVIE-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1 20022488 SSRKSEANMIYLPJ-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 20050704 JKOWQMBOIVPODL-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1 20079990 OPCACFONSGQUKC-AREMUKBSSA-N 498.562 4.322 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(C)cc1 20483732 PEKUOGLMIJXUGC-RCZVLFRGSA-N 464.587 4.360 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1N1CCCC1=O 20495405 HUIHMJWDSQSNQV-SFHVURJKSA-N 493.585 4.114 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1 20889223 PTPZCOTXDMXKCU-UHFFFAOYSA-N 464.543 4.175 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)c(C)n1[C@@H]1CCS(=O)(=O)C1 21374163 VQQLMFSDRLIUCG-GOSISDBHSA-N 463.621 4.225 0 40 JIAB Cc1cc(C)c2nc(-n3nc(C)cc3NC(=O)c3ccc(S(=O)(=O)N(C)C4CC4)cc3)sc2c1 21686926 MESWNKWYSJOLFB-UHFFFAOYSA-N 495.630 4.442 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(C)c2C)nc1O 21882662 HFUVHQYWGLYVSH-OAHLLOKOSA-N 451.552 4.247 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429016 CSSDJFWYZDUBRZ-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854831 RCVHXQVUHHMSKN-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCCC2)cc1 23487122 XTSMAHWXWUBXJC-MHZLTWQESA-N 482.584 4.270 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccnc2SCc2c(C)noc2C)cc1 25011236 QJVKUYJECQMXHQ-UHFFFAOYSA-N 474.608 4.262 0 40 JIAB COc1ccc(CNC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)cc1OC 27970746 AWFFHEIQAMTHPE-UHFFFAOYSA-N 458.356 4.258 0 40 JIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCC[C@H]1c1nnc2ccccn12 29078778 XLFLJSSHIXYJKA-QFIPXVFZSA-N 452.518 4.022 0 40 JIAB CCCN(Cc1ccc(C)cc1)C(=O)CN(c1ccnn1C(C)C)S(=O)(=O)c1ccccc1 32925468 CQZXCQAZZRPYCQ-UHFFFAOYSA-N 468.623 4.407 0 40 JIAB Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 32944935 TUCMQKDNADTLGL-UHFFFAOYSA-N 471.497 4.037 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(Cc3ccccc3)s2)c1 32971628 ZCANBIHLMAHMQL-UHFFFAOYSA-N 465.000 4.065 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1OC 33014356 NDDCPKFDXQKOQE-UHFFFAOYSA-N 479.562 4.034 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)cc1 33068035 RJGFAKUUMWLHFJ-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1Br 33325454 GXPNJCPCBHLNRN-AWEZNQCLSA-N 480.409 4.294 0 40 JIAB COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)c(C)c1 34782526 XFDFHFGXPPBZHK-UDWIEESQSA-N 461.474 4.284 0 40 JIAB CCOC(=O)NC(=O)[C@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@H](C)c1ccccc1 35142141 RMBDEWQGKJXVCR-RHSMWYFYSA-N 455.536 4.326 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 35851641 ZRHLKICJDXMAIH-ZHSNQQFMSA-N 489.881 4.098 0 40 JIAB COc1ccc(C2(CN3C(=O)[C@@H](CCC(=O)Nc4ccc(C(C)C)cc4)N=C3O)CCOCC2)cc1 36597415 DBAUCDHFBLHFLV-XMMPIXPASA-N 493.604 4.411 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2cccc(Cl)c2)cc1 59475276 QHIZKWCXPZUIHS-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3c(C)nn(Cc4ccccc4)c3C)C2=O)cc1 95947766 SIXYMLJXPUSXIZ-PXLXIMEGSA-N 490.585 4.023 0 40 JIAB O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc2[nH]c(-c3ccccc3)cc(=O)n2n1 101003029 DFIQDZHDBOABNF-UHFFFAOYSA-N 495.109 4.499 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(OC)cc3)C2)cc1Cl 222606864 BHEJGCUOPVSDGQ-FUHWJXTLSA-N 481.014 4.025 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c1 222832079 KYWAIZNZIMVJQP-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 222940825 DIWZQHUWPGHUFX-HOTGVXAUSA-N 465.015 4.259 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1cccc(Cl)c1Cl 223520932 NVQBWMIPXUFOMZ-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCCCCC1 223532909 WWMDPFPPHMKYHT-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(COC)c1)S(=O)(=O)c1ccc(C)cc1 223577899 IDPLRFZYWQQCFF-UHFFFAOYSA-N 468.575 4.374 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1C 223930507 YHLJFZORNIXVJW-SFHVURJKSA-N 461.400 4.388 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1 224024500 DCQHOGWKJLCWGC-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB CCC1(CC)C[C@H](NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c2ccccc2O1 224119771 SPFITPKLSPUCNU-QFIPXVFZSA-N 456.608 4.425 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2cc(C)cc(C)c2)cc1 224984491 NWDZGTSPCVFDAN-UHFFFAOYSA-N 493.629 4.282 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1 225443064 NGPIXHZWFGERTN-CQSZACIVSA-N 469.832 4.499 0 40 JIAB CSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1 225719260 VHHAVEPNYPNVBG-UHFFFAOYSA-N 462.622 4.019 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccccc2Sc2ccccc2)NS(C)(=O)=O)cc1 225957351 LUEOKKYKMFPMMG-NRFANRHFSA-N 456.589 4.466 0 40 JIAB O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@H]21 245380416 YMNWZTLIICAIHI-IUNNRMNESA-N 470.562 4.488 0 40 JIAB biogenic COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3F)CO4)CCOCC2)cc1 257212853 CFFJZNPVBAVVJR-QFIPXVFZSA-N 469.553 4.112 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccccc4OCC(=O)O)CC[C@@H]3O[C@H]21 257245605 IQHAJEDUVVGKLG-XOQZDTPSSA-N 467.562 4.298 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CCC4(CC3)CO[C@@H](Cc3ccccn3)C4)c2)nc(C)n1 257252779 JWCYXNYECKHLJX-DEOSSOPVSA-N 457.578 4.486 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccccc3OCC(=O)O)CC2)C[C@H]1Cc1cccc(F)c1 257284393 PCMOWADZUVWWIW-XMMPIXPASA-N 482.596 4.371 0 40 JIAB OCCCN(Cc1ccc(OCCn2cccn2)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 257331853 XUNXSXSHFSAIIB-RUZDIDTESA-N 498.627 4.316 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O[C@@H](C)CC)c(=O)n2[C@H]1c1ccc(C)cc1 408605266 YAMSSWQCKRCQNH-FGJTUFENSA-N 490.625 4.284 0 40 JIAB CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408636116 LJAADGUJADQDCL-UHFFFAOYSA-N 460.596 4.364 0 40 JIAB O=C(COC(=O)CCCC(=O)NC1CCCCC1)Nc1ccc(Br)cc1Cl 408645289 JSSLJWRWUXPLGG-UHFFFAOYSA-N 459.768 4.203 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@H]21 408670021 WWPZWKKLJMAONR-MCCOCYNGSA-N 468.509 4.337 0 40 JIAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055350 KYZMDGRSXLMGMN-VNGKGULCSA-O 477.382 4.082 0 40 JIAB COc1cc(OC)c(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409149891 UMPRGPQFKLZXJJ-QGZVFWFLSA-N 454.317 4.412 0 40 JIAB COc1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409237175 HYJPXOGAYFDZAR-DEDYPNTBSA-N 451.479 4.300 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1 409389282 PLAQKGXHGRGSOT-UHFFFAOYSA-N 473.422 4.116 0 40 JIAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2cccc(OCCN3CCOCC3)c2)CC1 585282090 XRSBPOUZNNPETB-UHFFFAOYSA-N 495.447 4.110 0 40 JIAB Cn1cnc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)c1 643573476 GAISQBQUNNBPOI-UHFFFAOYSA-N 450.627 4.160 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC[C@H](CO)C3)ccc21 643574318 PFQHHKIKTHWVJW-VWLOTQADSA-N 492.664 4.245 0 40 JIAB O=C(N[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)c1c[nH]nc1-c1c(F)cccc1F 1136801176 NPTOSUNRRVEPSD-LBPRGKRZSA-N 452.383 4.262 0 40 JIAB CC[C@H](C)NC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889006666 ABYQXCBJIAVADI-PUEVDRLESA-N 463.703 4.279 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1C)C2=O 950561 LTGKXEKMOVJJNB-UHFFFAOYSA-N 472.497 4.298 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 960044 SOTICQMTINROSO-UHFFFAOYSA-N 489.915 4.157 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)cc1 1953782 SPTHQWCQZWKDIO-UHFFFAOYSA-N 481.936 4.289 0 40 JIAB COCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 2146018 JSSOBYSZYSOHGX-UHFFFAOYSA-N 464.513 4.459 0 40 JIAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCCO2 3256499 VSIWSAMTDHAOHE-UHFFFAOYSA-N 473.407 4.411 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 3352017 KWNMUPQBYLCJKM-MRXNPFEDSA-N 451.479 4.013 0 40 JIAB CCOCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195272 LLTKAOZTXCEMNX-UHFFFAOYSA-N 497.661 4.200 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)nc1C 6599601 LELJCYXGZVOZHM-UHFFFAOYSA-N 483.575 4.013 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCCCC(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)c1C 8444016 MHVRVBXCKNRDNO-UHFFFAOYSA-N 490.692 4.478 0 40 JIAB O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)NCc1ccco1 8719403 NRMRUIFSHCUPFE-UHFFFAOYSA-N 473.352 4.350 0 40 JIAB COC(=O)C1=NN(c2ccc(C)cc2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 9111581 VKLRHCNIBLUVJK-JOCHJYFZSA-N 455.561 4.304 0 40 JIAB CCOC(=O)C1=C(COC(=O)CCCc2nc3ccccc3s2)NC(=O)N[C@@H]1c1cccs1 9126026 QFCJVAFXZVQONJ-OAQYLSRUSA-N 485.587 4.095 0 40 JIAB CN(C)S(=O)(=O)c1ccc(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nc1 9126554 SLCUXOPZENHFGL-UHFFFAOYSA-N 465.600 4.466 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9303198 JHWHWQFLUAGTRE-OCCSQVGLSA-N 476.603 4.121 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 9368294 JCMFWAXJNHWITR-UHFFFAOYSA-N 452.920 4.322 0 40 JIAB CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 9511225 YYQPJOKZGAAKEF-UHFFFAOYSA-N 450.579 4.274 0 40 JIAB Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 9580471 MHMAJSJATSHASU-UHFFFAOYSA-N 497.038 4.015 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9584900 WDDAQTHSKZXWOX-UHFFFAOYSA-N 494.979 4.177 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1ccc(Oc3ccc(F)cc3)cc1)C2=O 9587012 RSAGZYOCFVLTHB-QUGAMOGWSA-N 467.541 4.371 0 40 JIAB CCCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccc(OC)cc1 9633892 DZVHHVWQQWPXBY-UHFFFAOYSA-N 479.562 4.069 0 40 JIAB COc1cccc(-c2nc(CC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)cs2)c1OC 9777739 SSTWBOKFJOELSO-UHFFFAOYSA-N 496.614 4.455 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)n1 9873384 PAQALVACEALSRZ-HZPDHXFCSA-N 452.536 4.031 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2Cc2ccco2)c1 9885118 ULJKFTRETBSHCS-UHFFFAOYSA-N 491.573 4.134 0 40 JIAB COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=O)cc(OC)c1OC 9970090 DYXFWEFMULPUFW-UHFFFAOYSA-N 474.101 4.269 0 40 JIAB O=C(Nc1ccc(I)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10009690 IFXLHEVAXGMAFC-UHFFFAOYSA-N 484.340 4.406 0 40 JIAB O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 11154008 YDGHDAWZZIJRFQ-QGZVFWFLSA-N 480.430 4.356 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)c1 11914055 OHVKVGCPXZDVFE-MRXNPFEDSA-N 484.412 4.069 0 40 JIAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@H]1c1ccc(C(C)C)cc1 12437521 WNZIGFFAVXKEGX-NRFANRHFSA-N 476.982 4.108 0 40 JIAB CCN(CC)Cn1nc(-c2cccc(S(=O)(=O)N(C)C)c2)n(-c2c(C)cccc2C)c1=S 12554626 LRPGNWYQVISWEA-UHFFFAOYSA-N 473.668 4.237 0 40 JIAB COc1ccc(/C(=C\c2ccc(OC(F)F)c(OC)c2)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1OC 12579573 BLEYKWYNNJSHRY-RWHSFIEVSA-N 477.504 4.490 0 40 JIAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccccc1F 12629571 BXUWETJVSGUULE-NVNXTCNLSA-N 455.248 4.372 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)CCC2 12641945 LUZSYHQAHDCSCA-JOCHJYFZSA-N 479.602 4.453 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(C)c1 12878769 OJFPZELOZRQHLI-KRWDZBQOSA-N 465.497 4.188 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1 12986059 YGEYEHSWXNUNJM-UHFFFAOYSA-N 466.485 4.174 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)N(c2ccc(C)cc2)N1 13038492 DODPQHGGCPUGBL-RPWUZVMVSA-N 454.505 4.254 0 40 JIAB O=C(CCC1CCCC1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083904 JCUSECYXLLIINQ-OAQYLSRUSA-N 486.638 4.198 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCN(Cc2ccccc2)CC1 13116195 VMWAFZLTGZQNSQ-UHFFFAOYSA-N 473.602 4.023 0 40 JIAB O=C(CCC(=O)c1cccs1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 13126740 SMNMUWFQZNZBBV-UHFFFAOYSA-N 486.571 4.312 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)/C=C/c2cccs2)c(=O)[nH]c(=O)n1Cc1ccccc1 13148321 PGMADFCLOXVEOH-BUHFOSPRSA-N 476.602 4.166 0 40 JIAB Cc1c(CC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 13569568 SGZOEZUTFWMORF-OAQYLSRUSA-N 495.597 4.250 0 40 JIAB biogenic CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 13633401 PURWPTLOUXAQBJ-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 14183404 PGPAYMHKGDPMNA-RUZDIDTESA-N 460.555 4.377 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 15221751 IMSSWVGIBOVWRS-MRXNPFEDSA-N 478.998 4.261 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16010055 XIGJBBAUJUHLHZ-JLFWUPFSSA-N 471.944 4.233 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCN2C(=O)[C@H](C)Oc3ccccc32)cs1 16193737 LRFYNLAEHRAYIA-INIZCTEOSA-N 465.531 4.075 0 40 JIAB CCCCC1CCC(C(=O)N(Cc2cc(OC)c(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)CC1 16751877 QDCQRZQYZXFMKF-MNLRITNHSA-N 481.655 4.225 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(Br)cc2)CC1 20018200 IVDDQRINIOUEHQ-MRXNPFEDSA-N 495.439 4.044 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3)cc2)cc1Cl 20020981 KGUJUSVCUDKATH-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20454651 ICGGRFBJFSIJHC-UHFFFAOYSA-N 481.412 4.028 0 40 JIAB CN1C[C@@H](NC(=O)NC2CCCCC2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 20464114 HOWFZPPDEFPQNN-RDJZCZTQSA-N 453.465 4.012 0 40 JIAB biogenic,in-vitro CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 20935946 VDQPLKPSZIDRQO-QHCPKHFHSA-N 473.639 4.190 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1nc(-c2cc(F)ccc2F)cs1 21731517 VJDQSCUDPXBUNU-NSHDSACASA-N 469.564 4.262 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)nc1O 21882751 BQGWLGRCFVRQCI-UHFFFAOYSA-N 451.552 4.249 0 40 JIAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc(F)cc1F 21942635 IWYAYJBLYUGAJL-UHFFFAOYSA-N 479.867 4.153 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 22512228 LLRCNHQZGMMFOM-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB N=C(NC1=N[C@@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C(O)=N1)Nc1ccccc1 22607382 XVNRUXQFENAPJE-AWEZNQCLSA-N 452.824 4.019 0 40 JIAB COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22714080 XDZDDAJMYAMGHK-UHFFFAOYSA-N 494.595 4.097 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 24436745 KSMCPGFRNWXXBY-UHFFFAOYSA-N 498.626 4.330 0 40 JIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 25287911 HIXIRZZPACLEGB-VWLOTQADSA-N 453.542 4.050 0 40 JIAB CCOc1ccc(NC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1S(=O)(=O)N1CCCC1 27104251 OBQSNILOSUDBKR-UHFFFAOYSA-N 473.517 4.103 0 40 JIAB COc1ccc(CCN(C)C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)cc1OC 30866483 ZIXIRRZZQCJDMZ-UHFFFAOYSA-N 466.538 4.467 0 40 JIAB O=C(NCc1cccc(CN2CCCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 32445759 JWRLHZBBYJNZFE-UHFFFAOYSA-N 455.605 4.075 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 32719077 CJCQJHWPHZCRRT-IBGZPJMESA-N 466.563 4.097 0 40 JIAB C[C@H](c1nc2ccccc2n1C(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 32853813 QDBIRYKJEBQGDM-CQSZACIVSA-N 454.930 4.152 0 40 JIAB COc1ccc(CCN2C[C@H](C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2=O)cc1OC 32983630 CQEFZCKTBPMBNA-VQTJNVASSA-N 493.629 4.111 0 40 JIAB O=S(=O)(c1ccc(N2CCCCC2)c(NC(=S)Nc2cccnc2)c1)N1CCCCC1 33658736 NSLHFFPIPXTKML-UHFFFAOYSA-N 459.641 4.055 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3nc4c(s3)CN(C)CC4)[C@@H]2c2cccs2)cc1 34868589 LLLHCPIGCODPSN-IIBYNOLFSA-N 452.605 4.234 0 40 JIAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3)c(=O)c21)NCCCc1ccccc1 35399799 LYHDKWJWXPYNBY-UHFFFAOYSA-N 468.532 4.288 0 40 JIAB COc1ccc(C)cc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Br)cc1 35507631 HXZPYLLKJKAFSQ-LJQANCHMSA-N 454.328 4.285 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)NCc5ccc(Cl)cc5)n4ccn3n2)cc1 38487034 VNBOTPHOEXGCQT-UHFFFAOYSA-N 478.965 4.115 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCC(C)CC3)c(Cl)c2)cc1 44901321 QOYOLFCOANTWBK-UHFFFAOYSA-N 464.031 4.301 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@@H](C)NC(=O)OC(C)(C)C)c(Br)c1 48332784 NVUXWCMRXADZQA-GDBMZVCRSA-N 461.422 4.214 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 62284444 GMUVVDWUXAAYPN-UHFFFAOYSA-N 487.379 4.386 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccc(F)cc2)C(C)=O)nc2ccccc21 64791433 LWYGCGRSQYILAM-UHFFFAOYSA-N 472.520 4.290 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(SC)c3)Oc3cc(C)ccc32)cc1 64986421 FMRMGKBXUNUDAJ-HSZRJFAPSA-N 484.599 4.321 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1 89893427 NPRGLXZPZZDMFK-INIZCTEOSA-N 484.449 4.450 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(F)cc2)cc2c1OCO2 96335955 VGNBLRZIHWAFFM-HYBUGGRVSA-N 475.428 4.201 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 100799435 TUNZUIDDKABGKM-GVAUOCQISA-N 458.514 4.372 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)c1C 105333725 JRXWXCVIOKRCAT-AZPGRJICSA-N 477.542 4.345 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C(=O)c1ccccc1)c1ccccc1 108464266 AIBVUGKLJRPSSH-AOMKIAJQSA-N 457.935 4.174 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222576065 KDHCDPLYCQHZOB-QGZVFWFLSA-N 463.965 4.397 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1 222592052 QKEVCZAOTSHGHK-HSZRJFAPSA-N 481.390 4.214 0 40 JIAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222848453 RVCHDMKMMRTYFX-QGZVFWFLSA-N 451.394 4.496 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1C(=O)N1CCCCCC1 222853085 WSDYJOGMVAOSED-UHFFFAOYSA-N 452.576 4.343 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1C 223413260 NMLXGJORKLTFRX-INIZCTEOSA-N 453.402 4.018 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2)cc1 223906083 YMVKLTNAXWUZQU-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2OC)cc1 224760917 VCKDNQPFAFRASK-SZHLLGMXSA-N 466.559 4.120 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O 224871445 DKXQHTTUDJXCGM-LBPRGKRZSA-N 450.866 4.340 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 225210537 BWVRYHIKIIRKAF-FTJBHMTQSA-N 498.612 4.338 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225489422 KWSCNHORIHZEEX-OAHLLOKOSA-N 467.791 4.261 0 40 JIAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)c(Br)c1 225692954 NKZUMYWZHZQSSR-SFHVURJKSA-N 475.427 4.375 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)s1 225827308 NIGOKFSCVAGHBU-UHFFFAOYSA-N 462.622 4.047 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247827980 JSXYQPWDIDSRRJ-LUKWVAJMSA-N 455.901 4.102 0 40 JIAB C[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)COc1c(F)cccc1C(=O)O 257285094 PFQCZSVVFOKRIL-MRXNPFEDSA-N 451.450 4.421 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccnc(-c3cncnc3)c2)C1 257305104 SOLJZZVFOPUAHV-HXUWFJFHSA-N 452.518 4.449 0 40 JIAB Cc1cc(CN2CCC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]32)cc(C(=O)O)c1O 257322476 WGDGCVJSQDFIBJ-ZNTQHIFFSA-N 453.535 4.386 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 408552549 QSQAEHYKTWNKFA-UHFFFAOYSA-N 474.922 4.188 0 40 JIAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582475 COZUEHUNDQQSGR-QFIPXVFZSA-N 491.451 4.345 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)cc1 408661273 FMCAVCPAYQXVSR-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 408663530 PXMZGPPKTRVGKV-OAQYLSRUSA-N 480.561 4.185 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408665740 QEFMKSIBBNUKEK-MFRYECHYSA-N 485.323 4.100 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(C)c1 408666031 NJONJTXFVARVIS-UHFFFAOYSA-N 454.523 4.159 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@@H]2C1 408666556 RAVOLSAAWTTZOE-VOBQZIQPSA-N 488.462 4.427 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)O 409171826 BJFUJTLXMOUYBU-OVCLIPMQSA-N 495.713 4.062 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)ccc1OC(C)=O 409356952 OUXYQHLVNDUXLQ-CIAFOILYSA-N 468.531 4.302 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409357512 QODSVXXPUURUIV-UHFFFAOYSA-N 467.595 4.091 0 40 JIAB O=C1CCCC[C@]2(CN(C(=O)C3(Cc4ccccc4)CCOCC3)C[C@H]2c2cccc(F)c2)N1 1848355749 CQXHYKKEGACPAL-RBJSKKJNSA-N 464.581 4.220 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1ccnc1 2037928526 IOUZBCVJHZDYQE-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB CCOC(=O)[C@H](CC)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(OC)cc1 907127 UWUYKFMVTHQIOF-SFHVURJKSA-N 473.624 4.409 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Oc1cccc(NC(=O)c2ccccc2)c1 990401 MVEZJDIOHONZFF-UHFFFAOYSA-N 464.543 4.251 0 40 JIAB CCc1cccc(C)c1NC(=O)CN1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1 1349788 JVMDCHKSXVVPDI-UHFFFAOYSA-N 450.608 4.450 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CSc1nc(C)cc(C)n1 1407233 BKIYZFJCNDHZJL-NRFANRHFSA-N 492.601 4.360 0 40 JIAB COc1ccc(NC(=O)[C@@H](C(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1 1418966 LPBPOLYSIIHQNW-AREMUKBSSA-N 489.551 4.271 0 40 JIAB O=C(COC(=O)c1ccccc1I)Nc1cc(Cl)cc(Cl)c1 1934495 OOFWZYXUPWHKBW-UHFFFAOYSA-N 450.059 4.394 0 40 JIAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OCC)c(OC)c2)C1=O 2120733 JWHNNBOXJCXQLJ-LVXARBLLSA-N 461.562 4.060 0 40 JIAB biogenic CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 2654241 WMQOFELOSDNXCD-UHFFFAOYSA-N 450.878 4.325 0 40 JIAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1 2797087 KQMPUUAGPMCXPU-UHFFFAOYSA-N 472.335 4.171 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(Cl)s2)ccc1Cl 3302749 ZTBIXLLTBGPZBC-UHFFFAOYSA-N 450.365 4.125 0 40 JIAB COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)NCc1ccc(Cl)cc1 3414442 LYSLUFTUZSHZLG-UHFFFAOYSA-N 498.004 4.281 0 40 JIAB CCc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)cc1 3426292 RCFVGSJPNIVXSZ-UHFFFAOYSA-N 459.593 4.305 0 40 JIAB Nn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2scc(-c3ccccc3)c2c1=O 3433100 ZSBSFOBZGSDXOO-UHFFFAOYSA-N 489.607 4.354 0 40 JIAB COCCn1c(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)nc2ccccc2c1=O 3449990 SNQAPRCEEPCOJE-HXUWFJFHSA-N 485.993 4.010 0 40 JIAB NC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 4177202 ZZXQIFVWVRHFSV-HXUWFJFHSA-N 457.939 4.023 0 40 JIAB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 6142017 DPLGBTLDCZDSIR-HXOBKFHXSA-N 457.482 4.039 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 6545122 CYMQXEJLWJMSSR-RJKLFALQSA-N 464.974 4.117 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)Cc2csc(NC(=O)c3cccs3)n2)CC1 8709503 RQCIRLVZVMBMNG-UHFFFAOYSA-N 490.054 4.433 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccccc2I)cc1Br 8721638 CNIMUSAOODONLE-UHFFFAOYSA-N 475.076 4.102 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)c1 8831382 QSGYMQWIZIHKKU-UHFFFAOYSA-N 471.560 4.153 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc(OC)cc2)C1=O 8879635 DQJVRZRMIFHWPF-RUZDIDTESA-N 463.559 4.147 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)cc2Cl)CC1 8897030 VDEYJTRAOZNDGW-UHFFFAOYSA-N 479.433 4.487 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1ccncc1 8900186 LAYDNJGFHGAREC-INIZCTEOSA-N 450.549 4.002 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1 8918743 DFTVZVMPRIFMIK-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c(OC)c1 8961486 KAAQMFDJQWEGOT-UHFFFAOYSA-N 454.504 4.195 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9203718 UOQXSORPDJQDEB-UHFFFAOYSA-N 495.601 4.286 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1 9218202 VVQGMZFXIDLCPH-JOCHJYFZSA-N 470.558 4.345 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1cc(Cl)ccc1C 9232110 BSFSHGPYVHXNTJ-UHFFFAOYSA-N 459.667 4.092 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)c1 9268319 MMNUTJSPMCONDL-UHFFFAOYSA-N 491.931 4.245 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccsc3c2=O)cc1 9274334 QOWRDLLKHKRRON-UHFFFAOYSA-N 479.583 4.317 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)n1-c1ccccc1 9283628 JOHBDBCGSLRHTH-HSZRJFAPSA-N 486.597 4.352 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 9372954 KZUFLDHYZPOZBQ-UHFFFAOYSA-N 480.904 4.060 0 40 JIAB CCc1ccccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 9444339 VGHFZGIXEQGQBJ-UHFFFAOYSA-N 470.547 4.085 0 40 JIAB CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc1OCC 9446496 QCEYTVUPHVPEGA-DEOSSOPVSA-N 485.968 4.469 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9457362 HEIOWRUVXODJMU-UHFFFAOYSA-N 496.460 4.350 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21 9493258 KGARETHMOCJZCQ-SFHVURJKSA-N 498.535 4.016 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N(C)C[C@@H]1COc2ccccc2O1 9592355 QOGROQSMZDLUBI-GXTWGEPZSA-N 484.188 4.310 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O 9632855 GEHOUZOWQRTFFA-UHFFFAOYSA-N 466.950 4.482 0 40 JIAB O=C(COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc2c(c1)CCC2 9634604 IHYLAHJKYITVPW-UHFFFAOYSA-N 488.569 4.349 0 40 JIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9669511 REVUEQOHPQTNBE-HXUWFJFHSA-N 468.600 4.279 0 40 JIAB C[C@H]1Sc2ccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cc2NC1=O 9703770 YINJMRSHUVHUIM-CQSZACIVSA-N 450.589 4.386 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2OC)cc1 9716649 SABRUAOZFZEIKO-UHFFFAOYSA-N 494.525 4.253 0 40 JIAB CCOc1cc2c(cc1CNc1cnn(-c3nc4ccccc4[nH]3)c(=O)c1Cl)O[C@H](C)C2 9728461 MPZCXDXVLRSXCX-CYBMUJFWSA-N 451.914 4.096 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 9731090 NQPWEHFYURIWBG-HSZRJFAPSA-N 452.580 4.343 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 9740717 CXAHRTFVPKXECD-HXUWFJFHSA-N 467.996 4.352 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 9834013 IEAJYIVRXQBWMY-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1 9973871 AQOIMNBVWHHKNL-DHIUTWEWSA-N 475.497 4.086 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128477 WYLNWOFGCDATEU-NRFANRHFSA-N 463.386 4.199 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10186998 XQBAYUGJWQXHNH-IBGZPJMESA-N 452.561 4.083 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)c(OC)c1 10326932 DPOVHBBDBPPSJT-QGZVFWFLSA-N 466.559 4.404 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10328058 PKSSZFATZUCLHY-UHFFFAOYSA-N 480.030 4.315 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10335503 MIJGRKVUDJRVCZ-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 11614765 FPTRJOCEYPPLOP-QHCPKHFHSA-N 450.535 4.006 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)nc1 12480516 YTVPGNFQEPYZNI-JOCHJYFZSA-N 477.627 4.286 0 40 JIAB COc1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCCCC1 12807097 CXRIRUBAFCAIAD-UHFFFAOYSA-N 471.000 4.186 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12975800 NUCPQNQPZATENC-MRXNPFEDSA-N 468.575 4.315 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C(C)C)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13024001 OQIQZSQZGYCRKV-RUZDIDTESA-N 479.625 4.076 0 40 JIAB C[C@@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)Nc1ccccc1F 13039891 WXZFPJWIUFHTEK-OAHLLOKOSA-N 456.495 4.011 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)c3cc(F)ccc3C)c2)c1 13070409 ADWUDWPHNBISAB-QGZVFWFLSA-N 470.522 4.427 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)cc(=O)n2o1 13370367 OHIKQYQXWBWQCW-UHFFFAOYSA-N 461.518 4.108 0 40 JIAB 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4.419 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(Cc2ccccc2)CC1 3218293 FDYLWZRLOOLTCU-UHFFFAOYSA-N 476.023 4.160 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 3301256 SXRKJLTUDFBWBR-QGZVFWFLSA-N 483.553 4.355 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCc3cc(=O)n4cc(C)ccc4n3)nc2s1 3446383 VPUKEKZPLKPNCE-UHFFFAOYSA-N 464.572 4.270 0 40 JIAB O=C(CSc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1)Nc1ccc(F)cc1 8851781 QOJMIVPWDIBEAN-UHFFFAOYSA-N 488.585 4.043 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8869243 XVGLEWCVFBVHTR-INIZCTEOSA-N 472.390 4.230 0 40 JIAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 8880738 RVGNRIJFFVCROV-UHFFFAOYSA-N 492.519 4.221 0 40 JIAB O=C(Nc1ccc(OC(F)F)cc1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 8917110 PJEGBLHYOZXVSR-UHFFFAOYSA-N 471.844 4.097 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc5c(c4)CCCC5)c3c2=O)cc1 8950182 GXNWIGRQGWVMHJ-UHFFFAOYSA-N 473.554 4.429 0 40 JIAB COc1cccc(C(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 9094701 JBBLHKZSLODCKH-UHFFFAOYSA-N 455.507 4.043 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccccc1C(=O)NCCc1ccccc1 9217687 HRWJYPVFURZZJX-UHFFFAOYSA-N 498.612 4.378 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9237239 GGNHLRFUPRAQCH-QZTJIDSGSA-N 458.385 4.364 0 40 JIAB COCCNC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1Cc1ccccc1 9317894 HHIDNSGTANNSGR-UHFFFAOYSA-N 465.600 4.028 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)cc1 9501409 ORJAUJNZONSFPX-IBGZPJMESA-N 496.610 4.479 0 40 JIAB O=C(NC[C@H](O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 9516444 BLPHVLJYKNJCDO-FQEVSTJZSA-N 465.358 4.258 0 40 JIAB S=C(NC[C@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=S)NC[C@H]3CCCO3)cc2)cc1 9539607 MZLGWAHWBUHCKY-FGZHOGPDSA-N 486.663 4.410 0 40 JIAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NCc1cccs1 9616817 VWMORKHOSUAZAY-UHFFFAOYSA-N 454.552 4.455 0 40 JIAB CN(CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F)Cc1ccc(-c2ccc(Cl)cc2)o1 9670834 SUIQJNVURMQSDU-UHFFFAOYSA-N 465.859 4.204 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1csc(-c2cccs2)n1 9684941 KYBXXSWIAYMYSM-UHFFFAOYSA-N 477.633 4.236 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1c(C)nn(-c2ccc(F)cc2)c1Cl 9713896 OAECYPYSZWMZCG-UHFFFAOYSA-N 450.848 4.352 0 40 JIAB CC(=O)c1sc2nc(CSc3nnc(NCCc4ccccc4)s3)[nH]c(=O)c2c1C 9782791 IWLWBORSVUZHRU-UHFFFAOYSA-N 457.606 4.294 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)Cn1nnc2ccccc21)Nc1ccc(Cl)c(C(F)(F)F)c1 9794645 FCRVRGCQRYBHBL-UHFFFAOYSA-N 491.857 4.364 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1cccc(C)c1 9857149 QFAROICRIMOLFC-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB CCOc1cc(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)ccc1OCC(=O)N1CCCCC1 9981589 OSZWMPFBSMSHGA-VWLOTQADSA-N 478.593 4.480 0 40 JIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 10446560 NPPHXQKSAMCDKD-UHFFFAOYSA-N 461.975 4.011 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(C)cc2)[nH]c1=O 12464428 QOPVHOLYWXFBGT-HSZRJFAPSA-N 476.602 4.428 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CNC(=O)c1cccs1 12490447 RTGVIQNTACZCOO-QHCPKHFHSA-N 463.603 4.163 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(N2CCOCC2)n1Cc1ccccc1 12774661 QOQZBAICVJQRCF-UHFFFAOYSA-N 478.574 4.378 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O)c1cccc2ccccc12 12777083 QCKVRGXBBRWTBJ-OYLFLEFRSA-N 480.362 4.247 0 40 JIAB C[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12807133 SWCWAYSIBJETKO-SNVBAGLBSA-N 451.759 4.303 0 40 JIAB CCCn1nc(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)ccc1=O 12911189 SYYOMRMQCHUTMO-UHFFFAOYSA-N 475.980 4.491 0 40 JIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 13058537 QFWVZUHOGUGTDI-QGZVFWFLSA-N 466.994 4.346 0 40 JIAB Cc1ccccc1NC(=O)C1CCN(C(=O)CSc2nnc3cc(C)c4ccccc4n23)CC1 13096817 QCVXYFASEJKLHM-UHFFFAOYSA-N 473.602 4.469 0 40 JIAB Cc1cc(C)cc(-n2ncc3c(OCC(=O)c4cc(C)n(C[C@@H]5CCCO5)c4C)ncnc32)c1 13113345 RQRQMTQFADEFED-NRFANRHFSA-N 459.550 4.291 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1 13147544 DEECGBNXEMWCCE-PKNBQFBNSA-N 473.888 4.186 0 40 JIAB C/C(=C/C(=O)Nc1ccc(C(=O)OCC(=O)N(c2ccccc2)c2ccccc2)cc1)C(=O)O 13579306 ZYMFEHFTHDYSMY-VLGSPTGOSA-N 458.470 4.178 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13613734 TXBARKLDZRREEW-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@@H](C)c1ccccc1 14066609 XLIPULORGQUCOO-CBZJRKILSA-N 473.529 4.093 0 40 JIAB COc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 14324008 MOELSYNCXAAMSP-BGYRXZFFSA-N 468.619 4.291 0 40 JIAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2cc1OC 15881836 MYZJSBJLKHCRLW-UHFFFAOYSA-N 475.592 4.131 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 16020927 FNCRQOGCSZLSDI-UHFFFAOYSA-N 450.560 4.305 0 40 JIAB C[C@H]1COC[C@H](C)N1c1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccs2)n1 16609699 BRNXVBOZYQMZJN-KBPBESRZSA-N 453.959 4.115 0 40 JIAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(O)cc3)[C@@H]2C1=O 18086538 DJCFEGKCLWXEAB-FKBYEOEOSA-N 450.878 4.105 0 40 JIAB O=C(CSc1nnc(-c2ccc(Br)cc2)o1)Nc1ccc(N2CCOCC2)cc1 18209555 OFYYTRRNBVTBNL-UHFFFAOYSA-N 475.368 4.067 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)c1C 19387359 GWKUVUCZVLCAJE-AWEZNQCLSA-N 460.914 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)c2)cc1 19934733 XFLBSYPAGHBTSZ-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C 20013728 ZSDKIPOUEBVVGI-UHFFFAOYSA-N 484.418 4.300 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)NCCc1ccccc1 20025169 XSFDWEVVMVTVQB-GOSISDBHSA-N 484.643 4.429 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 20454704 CZUNXFKNNRWKQF-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NCc3ccc(F)cc3)c2n1 21655012 ALKQPSCPIUJDIZ-UHFFFAOYSA-N 483.503 4.186 0 40 JIAB Cc1ccc(OCc2nc(CC(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cs2)cc1 22228291 XUOIZYADAMEZMA-UHFFFAOYSA-N 495.630 4.029 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2)cc1 22346669 DKNSHXONHTZHQI-VWLOTQADSA-N 464.587 4.474 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1C 22536135 OSROAJXKRCROLC-IBGZPJMESA-N 470.566 4.211 0 40 JIAB COC(=O)C1CCN([C@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851849 POUBWSOTQANVFS-QGZVFWFLSA-N 472.954 4.384 0 40 JIAB NC(=O)C1CCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852528 YRWXJGBWYMLQQI-MRXNPFEDSA-N 492.388 4.350 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccccc2SCc2cscn2)cc1 22895304 BSDDRLARUYIUKG-UHFFFAOYSA-N 475.661 4.193 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1OC 23131319 JBEXLYAOIWJFNW-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB Cc1sc2nc(CN3CCN(C(=O)CCc4ccc(-c5ccccc5)o4)CC3)[nH]c(=O)c2c1C 23909346 FIFFLTDPGLSOLE-UHFFFAOYSA-N 476.602 4.138 0 40 JIAB CCOc1ccc([C@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 23936325 FDKSYBLQXRVMSI-VWLOTQADSA-N 464.591 4.299 0 40 JIAB CN(C)[C@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 24097192 LXWVFBUGNTWVTI-MRXNPFEDSA-N 460.953 4.451 0 40 JIAB COCCCN1C(=O)C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 24192999 RHDHIEGREJMHCC-QGZVFWFLSA-N 456.347 4.157 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1CCSc2ccc(Cl)cc21 24248018 OVYBUEPLVHUWND-ROUUACIJSA-N 471.069 4.093 0 40 JIAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2nc3ccccc3s2)CC1 24715798 CMULGILVUAJQCE-QHCPKHFHSA-N 472.010 4.331 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1 24886975 HKOAIXKNIVSLST-CQSZACIVSA-N 467.002 4.333 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 25535914 DSZBPPORNJDOBD-LAUBAEHRSA-N 460.571 4.375 0 40 JIAB CCN(CCC(=O)Nc1cc(Cl)ccc1Cl)CC(=O)Nc1ccc2c(c1)OCCO2 28852457 WPXSTIOBHMCPSA-UHFFFAOYSA-N 452.338 4.054 0 40 JIAB O=C(N[C@H](c1ccccc1)c1ccccn1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 29860692 ALPWMKKZGOARNN-VGOFRKELSA-N 450.336 4.103 0 40 JIAB O=C(CCCNC(=O)c1ccsc1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 32936593 MKIYQTDPECZVQK-NRFANRHFSA-N 450.539 4.305 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3-c3nc(-c4ccccc4)no3)CC2=O)cc1 33012657 STLZFBCNLQZUTI-SFHVURJKSA-N 454.486 4.404 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c3cc(OC)ccc3n(C)c2c1=O 33287551 KKUGKMSANWCUBE-UHFFFAOYSA-N 496.589 4.055 0 40 JIAB OCc1cc(I)c(OCc2ccccc2F)c(I)c1 34772854 YADJAFLWLTZOSX-UHFFFAOYSA-N 484.046 4.106 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35363839 BXGGCEZGIVHCNS-LNNYYZMHSA-N 483.593 4.380 0 40 JIAB biogenic Cc1cc(C)n(-c2cc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)ncn2)n1 35597338 DYNHKMQNXFXYMG-UHFFFAOYSA-N 479.894 4.305 0 40 JIAB COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 35904209 VJJOROKROUTNLW-CLWVCHIJSA-N 470.330 4.325 0 40 JIAB O=C1[C@H](Oc2cccc(Cl)c2)[C@@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48249010 YKZIWTQQCHZRHK-FGZHOGPDSA-N 450.913 4.062 0 40 JIAB O=C1[C@H](Oc2ccc(F)cc2Cl)[C@@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48303963 UCWYFZIKBKMUGN-FGZHOGPDSA-N 468.903 4.201 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCCc2cccs2)cc1 48991247 KVKOEDRSMKFTQG-UHFFFAOYSA-N 450.607 4.006 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(F)cc2)nc1O 64774711 LWVFXNWJUINEGX-KRWDZBQOSA-N 455.515 4.241 0 40 JIAB CCOc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccccc12 67261316 HWBOYTLLUVYXIW-UHFFFAOYSA-N 459.531 4.121 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3ccsc3c2=O)c1 67689952 AGOTVXDXXDOKHF-UHFFFAOYSA-N 479.583 4.448 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)CCn3nc(-c4ccc(Br)cc4)ccc3=O)CC2)c1 72328339 GHQGCORKDFMRIU-UHFFFAOYSA-N 495.421 4.029 0 40 JIAB COC(=O)c1cc(C)sc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](C3CCCCC3)[C@H]2C1=O 95481366 WBVKHQKSXSTCGO-AABGKKOBSA-N 454.548 4.102 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101059528 HGXSYGKIRWSKDW-ZLNRFVROSA-N 464.905 4.414 0 40 JIAB CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Br)cc1 101660684 XYXFTTCWUASWPB-PRHHBONVSA-N 483.399 4.172 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223670979 JGSOGJYPGGSOOC-RTWAWAEBSA-N 485.949 4.229 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223726404 VVYWRWUMKBABHP-LJQANCHMSA-N 497.057 4.386 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223798951 URNGABUSIFTOBB-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 223912974 WFUBELVNCOOPKO-HNNXBMFYSA-N 467.393 4.497 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 225158445 QIUOCOMCVYYWKX-KRWDZBQOSA-N 482.027 4.481 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1C 225261205 PVFMMPPKIVDCIL-IZZNHLLZSA-N 498.612 4.338 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2C)cc1OC 225364177 YBGBOTFTMCBBSW-JWGURIENSA-N 480.586 4.426 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1 225385289 UDNJKDOEZDGWCX-MSOLQXFVSA-N 465.025 4.345 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1)c1ccc(Cl)cc1 225523360 YAXOXDUHRFITDE-UHFFFAOYSA-N 477.011 4.087 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 225841593 HGNRNHWSLPCQDG-UHFFFAOYSA-N 493.467 4.128 0 40 JIAB Cc1ccnn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257203739 ARLTXOVAKVRNEU-OZXSUGGESA-N 492.595 4.066 0 40 JIAB CC[C@H](C)CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 257253523 JZHAKTXKRIACPR-CPJSRVTESA-N 450.067 4.320 0 40 JIAB O=C1O[C@@]2(CCN(Cc3ccccc3OCCN3CCCC3)C2)CN1c1ccc(Cl)cc1 257253762 KAEYCKGIZYEPCR-RUZDIDTESA-N 455.986 4.416 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CN4CCCCCC4=O)CC3)CO[C@H]21 257278325 OBUNURUMBLWKBG-SQJMNOBHSA-N 484.637 4.345 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 408564321 VTOLOHKBJABCJD-UHFFFAOYSA-N 465.575 4.350 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)cc1Cl 408600629 BKLHKDSWHWSATR-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N[C@@H](C)CCc1ccccc1 408624308 SEWTXPJDJFGITP-QHCPKHFHSA-N 494.657 4.375 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408658551 LCTKBPOPULBDME-IRXDYDNUSA-N 475.328 4.469 0 40 JIAB COc1ccc(NC(=O)CSC2=NC(C)=C(C(N)=O)[C@@H](c3cccc(Cl)c3Cl)N2)cc1 408990829 OJEJTFCUBSKPTC-LJQANCHMSA-N 479.389 4.134 0 40 JIAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21 409133327 QEYQCYFFWOVDOG-MTJSOVHGSA-N 483.977 4.294 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cccc(Cl)c1 409393031 UZQRQIYRIOQHFO-UHFFFAOYSA-N 456.951 4.499 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1 522254656 XKKJNIPMTFTAOC-OALUTQOASA-N 473.602 4.431 0 40 JIAB O=S(=O)(NC1CC2(CCN(Cc3ccc(OCC(F)F)cc3)CC2)C1)c1ccccc1 585103613 PWKGCCLFDIOCMY-UHFFFAOYSA-N 450.551 4.054 0 40 JIAB Cc1csc(Nc2cc([C@@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)nc(C)n2)n1 585291765 FSVOVPFANFFVSG-XTXLJPNXSA-N 451.600 4.411 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3cccc(F)c3)CC2)COc2ccccc21 643564856 JVYZILOUSYQWNN-UHFFFAOYSA-N 454.542 4.057 0 40 JIAB O=c1c2ccccc2n(Cc2nc(-c3ccccc3OCc3ccccc3)no2)c(=O)n1C1CC1 1889303099 VOSWZZLUBNRIQM-UHFFFAOYSA-N 466.497 4.175 0 40 JIAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)nc1)CCOc1cccc(c1)C2=O 2037980730 GOUORAXTXUFSFP-JTHBVZDNSA-N 458.002 4.277 0 40 JIAB COc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)c(C(=O)O)cc1OC 877220 NLOWMWMZOPGMLV-UHFFFAOYSA-N 480.546 4.254 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 914331 WKQLAMAQUDVJHH-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)cc12 914787 CISRLVXVEKMWBE-SFHVURJKSA-N 460.983 4.168 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 2628763 ZZBHFCMGSRZAIK-QGOAFFKASA-N 479.587 4.408 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cc1 2651173 NSPBIJDNQFSZLP-UHFFFAOYSA-N 492.553 4.350 0 40 JIAB O=C(Nc1ccc(Cl)cc1F)c1cc(S(=O)(=O)NCCc2ccccc2)ccc1F 3023610 YBKHCXWKPIUNAY-UHFFFAOYSA-N 450.894 4.392 0 40 JIAB COc1cccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)c1 3223925 GBFONANUGZBWHI-UHFFFAOYSA-N 479.330 4.401 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCc2ccccc21 3229364 IOYUGASHUAMZAU-HSZRJFAPSA-N 470.554 4.461 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 3603043 FMHYFAYIONMTSH-UHFFFAOYSA-N 461.798 4.364 0 40 JIAB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(c5ccccc5)CC4)c3n2)c1 8396924 CPVPRWOPLUWVSJ-UHFFFAOYSA-N 481.478 4.386 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 8724223 AEXHTIXAWWBAIZ-UHFFFAOYSA-N 490.676 4.007 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCC(C)CC3)c2C(=O)Nc2ccccc2C)C1 8918707 JUYGULWKQOHIHI-UHFFFAOYSA-N 498.649 4.494 0 40 JIAB CCOc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(OC)c(OC)c3)c3ccccc32)cc1 8919123 SNCOKENOOIAQOE-MHZLTWQESA-N 461.514 4.110 0 40 JIAB CC(C)c1ccc(-n2ccnc2SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 9125328 YURZIKQYEJFZOS-HXUWFJFHSA-N 489.688 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1C 9125721 WLCKJDCCZCAAPF-AREMUKBSSA-N 499.560 4.462 0 40 JIAB O=C(CSc1nncn1-c1cccc(Cl)c1)Nc1ccccc1C(=O)NC1CCCC1 9157777 UJNIXEHHQSJIHW-UHFFFAOYSA-N 455.971 4.324 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1 9233957 HNBOTQBMJRTHIY-KRWDZBQOSA-N 498.004 4.397 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(CSc4ccccc4)s3)CC2=O)cc1 9288789 KZMASJGTXJHQCZ-OAHLLOKOSA-N 454.577 4.221 0 40 JIAB Nn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1 9330774 YLPFVASSJLTCSS-UHFFFAOYSA-N 478.340 4.226 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1 9366232 RUNUVKSCWKGFDP-UHFFFAOYSA-N 474.995 4.281 0 40 JIAB O=C(Nc1ccccc1Cl)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9465337 ZBRZJIUZKPHPQW-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1 9507369 KONWNSCZLTVHAL-UHFFFAOYSA-N 474.732 4.321 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCC(c2nc3ccccc3o2)CC1 9548359 DDRYUTAMCCXZSM-UHFFFAOYSA-N 466.541 4.460 0 40 JIAB O=C(CSc1nnnn1-c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9562651 DPZVDDHJNWMPCL-IBGZPJMESA-N 464.938 4.379 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)NCc1ccc(Oc2ccc(F)cc2)cc1 9579014 QHDCPLNSVOLWNT-HHHXNRCGSA-N 473.504 4.018 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)cc1 9642549 YFQMXNJFNXOYLO-HSZRJFAPSA-N 484.585 4.356 0 40 JIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9664651 FXXUBVJKIVVEBB-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB COc1ccc(Cl)cc1C(=O)OCc1nnc2n(CCC(C)C)c(=O)c3ccccc3n12 9672458 PILGQWOVTVYUNR-UHFFFAOYSA-N 454.914 4.109 0 40 JIAB Cc1nn(C)c(C)c1C(=O)C(=O)O[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 9884117 OIOUAEKXOMHGJK-HXUWFJFHSA-N 460.317 4.450 0 40 JIAB O=C(Nc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119450 GHPOFXBGDPAZGY-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c2ccccc12 10187223 YBLOBSDKRWVGIX-MRXNPFEDSA-N 450.969 4.355 0 40 JIAB COc1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cccc(C)c2)c(OC)cc1Cl 11042761 WEXFPNBUYJBPBO-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)cc2)c1 11083513 ZBKGWELKHNYHTJ-UHFFFAOYSA-N 484.556 4.230 0 40 JIAB COc1cc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc(Cl)c1OCC(N)=O 11171465 IVOIQXLOUPLXLN-UHFFFAOYSA-N 466.346 4.166 0 40 JIAB COc1cc(-c2nc(C)c(C(=O)N3CCN(c4ccccc4)CC3)s2)cc(OC)c1OC 12321849 CTHYLJJEIYCAEK-UHFFFAOYSA-N 453.564 4.107 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487174 BKEOISMIQYOSRU-SANMLTNESA-N 485.540 4.310 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccccc2Cc2ccccc2)CC1 12568960 IIBLEKBRFCJPJO-UHFFFAOYSA-N 472.541 4.262 0 40 JIAB COc1cccc(-n2c(SCC(=O)NCCc3ccccc3)nc3sc4c(c3c2=O)CCC4)c1 12755870 GGWNVOCKIADPLW-UHFFFAOYSA-N 491.638 4.396 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)Cc1cc(=O)n2c(-c3ccccc3)csc2n1 12823684 ONHPLARMPUIDCK-UHFFFAOYSA-N 483.391 4.256 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCCCC1 12976400 FGJQWGQGQXWLKV-UXHICEINSA-N 464.031 4.128 0 40 JIAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1F 13039356 YYVZRCXBCGPZKX-RPWUZVMVSA-N 470.504 4.211 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 13084533 VHUJXNSVQYIPTP-XMMPIXPASA-N 498.670 4.466 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc3nc(C)cc(C)n3n2)cc1 13115671 MZJDGBXWYPVJKR-UHFFFAOYSA-N 476.562 4.123 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 13116208 PYTDKYBTGNGYOH-QGZVFWFLSA-N 450.549 4.095 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494489 WJRAYMWQTHZDQJ-QHCPKHFHSA-N 475.597 4.217 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13506773 LXHHNKSCRUMYLR-XMMPIXPASA-N 479.602 4.467 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1C 13679559 ANNQDRTUEDEDHX-HNNXBMFYSA-N 499.416 4.269 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 13680440 UFAKLEVBWHNDIK-KRWDZBQOSA-N 499.416 4.269 0 40 JIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)COc4ccc(Cl)cc4)s3)CC2=O)cc1C 13944428 NIFQTBGIEREFDI-HNNXBMFYSA-N 456.955 4.346 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cc(Cl)ccc1OC 14269225 DPCPDJUTNLGELQ-UHFFFAOYSA-N 462.000 4.053 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 14359904 VWBMHZJXNSLLTN-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 14413238 LLQFPHFUWIQJBZ-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB O=C(CCCc1nc2ccccc2s1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 14480793 HEIWUDKBAGSPAW-UHFFFAOYSA-N 453.593 4.075 0 40 JIAB COC(=O)C1=C(C(C)(C)C)NC(=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)S1 16322736 LTALJZJBNISKTC-UHFFFAOYSA-N 493.610 4.330 0 40 JIAB COCCn1c(SCc2nc(-c3ccc(Br)cc3)no2)nc2ccsc2c1=O 16845799 BHTLTPHGTWVLRU-UHFFFAOYSA-N 479.381 4.209 0 40 JIAB CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19076877 ZLWAEEBFNPSYNR-AYBZRNKSSA-N 465.641 4.096 0 40 JIAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)NC)nnc2-c2ccc(Br)cc2)cc1 19296659 JOGGVSQOHNKYHN-ZDUSSCGKSA-N 461.385 4.322 0 40 JIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)c3cccs3)c2c1 19792951 GWRNGKNZHVJPNN-UHFFFAOYSA-N 456.520 4.309 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882099 RBGGLFWMTALWAO-QHCPKHFHSA-N 482.964 4.113 0 40 JIAB CCc1ccc(N2CN(CCc3ccccc3)CN3C2=NC(=O)C[C@H]3C(=O)Nc2ccc(C)cc2)cc1 19938242 YHXJSPCYIDOCJL-MHZLTWQESA-N 495.627 4.433 0 40 JIAB COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004610 QOHMWKHVMCXQIC-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 20040721 NXOCQXYEGYQYET-IBGZPJMESA-N 468.575 4.167 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 20048670 CDILYTYGVVLUPE-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB CCOC(=O)c1c(CN2CCOCC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 20076512 AIYCOLHJGGZFKB-UHFFFAOYSA-N 473.367 4.167 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1 20233607 LQUPBNYWWNVUJC-UHFFFAOYSA-N 452.532 4.342 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 20488353 MVUZCWIVINXLET-OAHLLOKOSA-N 485.433 4.421 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)[C@H](C)Oc3cccc(C)c3)cc(=O)n21 21797387 CYJGVBAJGINNJO-SFHVURJKSA-N 477.590 4.308 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1 22567938 MOFCRQCQKSOJFU-OAQYLSRUSA-N 460.511 4.370 0 40 JIAB O=C(CN1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1)Nc1ccc(F)cc1 22792253 VDJVNASZFOXDQJ-UHFFFAOYSA-N 478.593 4.172 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 23119152 KOESWEMFRWGCGM-UHFFFAOYSA-N 461.547 4.101 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C2CC2)cc1 23925543 LNWWIFPTIKUJFY-UHFFFAOYSA-N 468.550 4.369 0 40 JIAB CCCc1noc([C@@H](C)Sc2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)n1 24759775 VXESYNSJZHRSBX-CQSZACIVSA-N 450.520 4.361 0 40 JIAB COc1ccc(NC(=O)[C@H](OC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)c2ccccc2)cc1 25785043 RDZBSTYOUYYOQL-WMZHIEFXSA-N 462.502 4.064 0 40 JIAB Cc1cc(-c2ccccc2)nc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)n1 28031671 PRIRFRRIUAOTCM-IBGZPJMESA-N 455.605 4.205 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 32102503 APZNPNHLMRNHEV-NSHDSACASA-N 458.366 4.017 0 40 JIAB O=C(Oc1ccccc1Br)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32624198 IRNJLHITWIYVGI-UHFFFAOYSA-N 485.718 4.225 0 40 JIAB CN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)c2nc3ccccc3nc21 32827346 PQKDEVNDMUJMPV-MRXNPFEDSA-N 484.387 4.272 0 40 JIAB CCOC(=O)c1sc(N(C(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)c2ccccc2)nc1C 32832607 VVYLCVXCRUWBBK-MRXNPFEDSA-N 467.522 4.485 0 40 JIAB O=C(CCc1nnc2c(N3CCCCC3)nc3ccccc3n12)NCc1ccc(Br)cc1 33282500 BPZBKBZVDNSTTP-UHFFFAOYSA-N 493.409 4.279 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)NC1CCCCC1 35242941 UGAWMNBLFMUMDG-UHFFFAOYSA-N 470.426 4.076 0 40 JIAB CCOC(=O)CN(C(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1 40010012 LPGPQTZVBYHOSH-UHFFFAOYSA-N 458.923 4.217 0 40 JIAB O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399700 AYXMCQOXHYXFEL-LBPRGKRZSA-N 462.268 4.024 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 41024892 YKMGNYOTRHNSMI-FQEVSTJZSA-N 467.591 4.225 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 44873477 IWMXXVMNFTXCMD-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(OC)c(OC)c3)c2c1=O 48987128 IUNQGTZQEKVJPW-UHFFFAOYSA-N 460.534 4.321 0 40 JIAB CCc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc2c1 57712540 XXTSEGGJZOOQJH-UHFFFAOYSA-N 456.546 4.258 0 40 JIAB COC(=O)C[C@H](NC(=O)c1ccn(-c2ccccc2Cl)n1)c1cccc(Br)c1 60246031 WCBCUZCAVXEAND-KRWDZBQOSA-N 462.731 4.322 0 40 JIAB C[C@@H]1Cc2cc(CNC(=O)CSc3nnc(-c4ccc5c(c4)OCCCO5)n3C3CC3)ccc2O1 64987322 BNQHDEGXUOFLEC-MRXNPFEDSA-N 492.601 4.173 0 40 JIAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3cccc(OC(F)(F)F)c3)oc12 67294007 MELAUEZQEZLTBV-BXLNZEQQSA-N 462.424 4.481 0 40 JIAB O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96113785 FTGXKEQKPFCQBD-MRXNPFEDSA-N 467.433 4.154 0 40 JIAB biogenic O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 100390618 HRRGHJWQELJWKI-FVCZOJIISA-N 452.304 4.118 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101343026 QVQZBZKNTZZNHW-ZHSNQQFMSA-N 490.774 4.386 0 40 JIAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 103537801 NJXYULHSTSKAPV-FVJVTNMWSA-N 470.356 4.041 0 40 JIAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@@H]1c1cc(OC)ccc1OC 103828701 ZFVPGJUABSRERP-OAQYLSRUSA-N 470.547 4.173 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 113938472 FGPORPOGCYLTAA-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB Cc1cc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)ccc1Cl 223155055 BNKLFZUDBQEDDK-RPWUZVMVSA-N 482.053 4.139 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223663335 UTRHZLOHKZRISD-SFTDATJTSA-N 485.407 4.170 0 40 JIAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224665997 OKUMJQGHOHOJOU-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 225030616 VLBMRFJOQRKVMN-OAHLLOKOSA-N 497.817 4.433 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225161047 XNOJPGSZSLDYBP-SFHVURJKSA-N 483.996 4.050 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225517611 DJTXIZPUDCBKFP-RDPSFJRHSA-N 477.605 4.093 0 40 JIAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1 225886279 SURFQLIFILAVBQ-UHFFFAOYSA-N 473.650 4.020 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 226031657 HCTPTJVCQDGOGO-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCn1cc(-c2cc(C(=O)N3CCC[C@@]4(C[C@@H](Oc5ccc(Cl)cc5)CO4)C3)on2)cn1 257266172 MBVZLMZLWFGQLQ-AUSIDOKSSA-N 456.930 4.054 0 40 JIAB O=C(CC1CCN(c2ncccn2)CC1)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257288197 PTHJFKOTWSGKPU-XMMPIXPASA-N 477.012 4.481 0 40 JIAB O=C1CO[C@@]2(CCCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1Cc1ccc(F)cc1 257312311 UNIIASGNBNUVPI-HHHXNRCGSA-N 464.581 4.448 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 260853117 VECMKNVRRZIHES-IBGZPJMESA-N 452.576 4.195 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)CC1=O 408637907 ATIDUHIPZRZDIG-RECSWBGYSA-N 474.557 4.133 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@H]21 408638104 BEYVMAIIVCWNFU-BTPZQINSSA-N 478.932 4.000 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)cc2)cc1Cl 408654273 BDAYXTYXXIAUBE-LYLBAIIYSA-N 466.921 4.146 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)CC1 408702669 NIIJBXNGZIUWKN-UHFFFAOYSA-N 496.460 4.376 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Oc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1[C@@H]3O 408979401 CJBYFLXPOTXMEB-VWLOTQADSA-N 463.493 4.154 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)c1 409058673 UULKSIDAYDRAOB-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409122442 YRKFNYQWDOMAQW-UHFFFAOYSA-N 495.601 4.269 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 409326851 FIXJOZMMJXCQJT-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(C)cc2)n1C 409327931 NRQXUZRCBXZMAW-KRWDZBQOSA-N 451.596 4.216 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409359340 NYTAYPZWMDQPFF-UHFFFAOYSA-N 461.950 4.060 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)COc3ccccc3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646964 YKQMNLWCRSFCNV-GMAHTHKFSA-N 471.557 4.403 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 901701 PMBATAMECPSLIU-HHHXNRCGSA-N 499.571 4.369 0 40 JIAB O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(CCc1ccccc1)N2 1256346 TUCQDIDEGSTSNS-UHFFFAOYSA-N 496.411 4.362 0 40 JIAB COc1cc([C@@H](c2c(NC(C)=O)sc3c2CCCC3)N2CCOCC2)cc(OC)c1OC 1454578 AQIYZYDUZNXYCC-QFIPXVFZSA-N 460.596 4.033 0 40 JIAB COc1ccccc1NC(=O)c1c(C(=O)Nc2cccc(C)c2C)sc2nc(C)cc(=O)n12 1907015 NGVUTEGCHNBNNP-UHFFFAOYSA-N 462.531 4.194 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 2449432 QYHBXRKBQHUVCN-LNRXMEIDSA-N 464.949 4.479 0 40 JIAB Cc1ccc(-c2cc3nc(S[C@@H](C)C(=O)NC(N)=O)n(Cc4ccccc4)c(=O)c3s2)cc1 3292732 KZUSSLLKKNEHIA-HNNXBMFYSA-N 478.599 4.157 0 40 JIAB COC(=O)c1cccc(NC(=O)/C=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)c1 3409783 GYIPKZPWDXZKCZ-GXDHUFHOSA-N 481.526 4.210 0 40 JIAB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)cc1OCc1ccccc1 6144516 RBNPZRCPYTZOKD-QHCPKHFHSA-N 460.559 4.101 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 8720441 HYDHDZOIVPYCMN-MJGOQNOKSA-N 484.647 4.280 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c1 9009811 IWBONUTVIVQQGS-KRWDZBQOSA-N 463.969 4.003 0 40 JIAB CCc1sc(-c2nnc(COC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)o2)cc1C 9052289 FRRBWTPLQOQRET-UHFFFAOYSA-N 489.619 4.121 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 9156001 VRNSCPBOMWKYRV-RDTXWAMCSA-N 470.526 4.111 0 40 JIAB O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1ccc(Br)cc1 9415005 BDQXUIDHRQJLLM-UHFFFAOYSA-N 458.316 4.424 0 40 JIAB CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 9451291 VUJLFAYSAHFYHH-UHFFFAOYSA-N 482.533 4.470 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCS(=O)(=O)c1ccccc1)CC2 9460069 LWZQOBXFYDEOBC-XMMPIXPASA-N 471.600 4.103 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(COC(=O)C[C@@H]3Sc4ccccc4NC3=O)cs2)cc1 9467970 QABJWIPQGHSDQL-IBGZPJMESA-N 467.572 4.179 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 9477570 DWTMKXZYTGWPSI-UHFFFAOYSA-N 457.530 4.354 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCCC2)cc1 9544599 QGITYMVFZJHSEH-LOSJGSFVSA-N 491.657 4.441 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2ccccc2Cl)cc1 9562974 VXUTUQKSHNPRRH-UHFFFAOYSA-N 486.981 4.012 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Br)nnc1SCCOc1ccc(Cl)cc1 9699016 RZFQQCKYVDFFAL-UHFFFAOYSA-N 481.803 4.332 0 40 JIAB CCCCc1ccc(NC(=O)COc2cc(=O)n(-c3ccccc3C)nc2C(=O)OCC)cc1 9761895 FQAHAIZHVALEJU-UHFFFAOYSA-N 463.534 4.078 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1 9762576 GKUIFHDOKNWCNZ-ODLFYWEKSA-N 479.876 4.138 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)n2)s1 9819134 APGGZSZIVNLQCC-UHFFFAOYSA-N 489.579 4.428 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCc4ccccc42)c2ccccc23)cc1 9829962 PMMFEPWUBVJWEP-UHFFFAOYSA-N 455.543 4.367 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)Nc1ccc(N2CCCC2=O)cc1 9869626 BXLOHINJNPYLRN-UHFFFAOYSA-N 453.593 4.123 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccco1 9870297 WDPZENSHWRTAGF-INIZCTEOSA-N 462.531 4.285 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2OCC)c2ccccc2)cc1 10110954 WMXPRAPXBQSAQK-UHFFFAOYSA-N 496.629 4.428 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2csc3nc(-c4ccc(F)cc4)cn23)cc1 10237034 ALICZUCGORZPRW-UHFFFAOYSA-N 472.567 4.070 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)Cc2ccccc2)cc1C 10301595 AEUWFMVAZQPOQC-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)c(OC)c1 10355088 AYRUGBGSLOBFDK-QHCPKHFHSA-N 494.573 4.357 0 40 JIAB O=C1CN(C(=O)COc2c(Br)cc(Br)c3cccnc23)c2ccccc2N1 10798865 NOEXPFIGACOGJV-UHFFFAOYSA-N 491.139 4.124 0 40 JIAB C[C@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc2ccccc12 11411758 NGFUZAMONHPZLX-KRWDZBQOSA-N 484.549 4.338 0 40 JIAB CCOc1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1 11691733 ONLBPBUWDUCVIM-XSFVSMFZSA-N 456.520 4.168 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)Nc3nccs3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 11695913 BTOOATZXYJZSPW-UHFFFAOYSA-N 470.601 4.405 0 40 JIAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 12565807 RQVDDLIXIGYIBW-HDICACEKSA-N 472.607 4.020 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(=O)c23)s1 12568395 RIHPXHXXWXOXQY-AWEZNQCLSA-N 467.572 4.144 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccccc1OC(F)(F)F 12769915 AUDSHULVIZIFRR-UHFFFAOYSA-N 451.470 4.011 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1 12816558 LUIXEZNFLVIJRY-UHFFFAOYSA-N 456.608 4.414 0 40 JIAB Brc1ccc(-c2csc3ncnc(N4CCN(C[C@H]5CCCO5)CC4)c23)cc1 12818975 WJXKYQMDRRBION-QGZVFWFLSA-N 459.413 4.422 0 40 JIAB CCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874245 WGZNBYLHSDTHGL-WINIVTDRSA-N 461.562 4.017 0 40 JIAB biogenic COc1cc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)CON2C)ccc1OCc1ccc(F)cc1 12949848 DEVXPNPWDHIMKH-BJKOFHAPSA-N 457.523 4.174 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccnn2Cc2cc(Br)cs2)cc(OC)c1OC 13003760 PZQKSYXUQCRHID-SNAWJCMRSA-N 478.368 4.433 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H](Sc2nnnn2-c2cccc(Cl)c2)c2ccccc2)cc1 13016814 IQUKKQAXBDNILL-OAQYLSRUSA-N 486.022 4.436 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 13018162 SJOIQOYVYSMAFA-UHFFFAOYSA-N 475.574 4.457 0 40 JIAB CCOc1ccccc1C(=O)NCC(=O)O[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 13131428 FCOOMWGJDVAWQL-SANMLTNESA-N 456.498 4.464 0 40 JIAB COc1cccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C(=O)O2)c1 15263058 AESJZSJCWIVBFG-BKUYFWCQSA-N 479.510 4.124 0 40 JIAB CCOc1ccc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1OCC 15781158 UOSASJHGJGZAOL-QHCPKHFHSA-N 473.547 4.031 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 16042895 YWLMQUYGBUSDIY-PMWMKWCKSA-N 455.551 4.230 0 40 JIAB biogenic O=C(O)c1cc(I)ccc1NC(=S)NC(=O)c1cccc2ccccc12 16526257 DSYABHCRPAMTSZ-UHFFFAOYSA-N 476.295 4.269 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 18976874 JWAQDUTYRZVBMM-HNNXBMFYSA-N 453.470 4.041 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20043390 GVGRCRGNENZFLQ-IBGZPJMESA-N 498.601 4.175 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1OC 20487679 UYCXHWCYSQZHLK-UHFFFAOYSA-N 474.966 4.396 0 40 JIAB Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)CSc3ccccc3)nc2s1 20582797 PZBCQMZCPRAJTC-UHFFFAOYSA-N 454.602 4.483 0 40 JIAB COc1ccc(NC(=O)Cn2nc3c4ccccc4n(Cc4cccc(F)c4)cc-3c2=O)cc1 20936953 MVKYIRRYBUIPNF-UHFFFAOYSA-N 456.477 4.138 0 40 JIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 21135427 QWTGFXNHCQXYEL-INIZCTEOSA-N 484.936 4.229 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2[N+](=O)[O-])S(=O)(=O)c2ccccc2)cc1Cl 21966034 FDBPEDZDIZXPDP-UHFFFAOYSA-N 459.911 4.391 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1C 22247313 VVCYDXFQZLTSEK-RDPSFJRHSA-N 466.603 4.161 0 40 JIAB C[C@H](NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1Cl 22358281 NTCJQTGBOQUKAC-INIZCTEOSA-N 456.999 4.085 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccccc2)cc1 22430045 LLADTYRZTOGYAH-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853682 CEILRLQYYXOOPQ-MRXNPFEDSA-N 469.394 4.340 0 40 JIAB COc1cc(/C=C/C(=O)N(C)C[C@H]2COc3ccccc3O2)ccc1OCc1c(C)noc1C 24817879 GCJKWJACSRYFDL-XETPZZHUSA-N 464.518 4.191 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)C[C@@H]12 25184646 MLUBNVFXCXFNOG-RCZVLFRGSA-N 492.505 4.156 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 27395543 UAXXICBSJZMKQN-UHFFFAOYSA-N 465.575 4.496 0 40 JIAB Cc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)co2)c(C)c1 29962620 HLUBYSJUCWKYHM-UHFFFAOYSA-N 479.524 4.484 0 40 JIAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCCN4CCOCC4)C=C3C)o2)cc1 30883199 KQSXDQKTGSPAMQ-LSQMVHIFSA-N 468.642 4.064 0 40 JIAB biogenic,in-vitro Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCCN(C[C@H]5CCCO5)CC4)cc3)ccc12 32809835 RVJJUIHDHJOVNA-XMMPIXPASA-N 476.573 4.007 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35633377 BIRDAOLMKXRIRL-XQBPLPMBSA-N 462.399 4.498 0 40 JIAB O=C(c1ccsc1)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1 40062649 YPHJHBQFQDWRTE-GOSISDBHSA-N 455.605 4.422 0 40 JIAB Cc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 57643048 WKSZWVURAHXMHP-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCCc3ccc(Cl)cc3)nc3cc(C)[nH]c3c2=O)cc1 67237135 BBDJBRFCMFPNSL-UHFFFAOYSA-N 466.994 4.435 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1cccc(Cl)c1 67318717 OQDDTVBYAGLFHE-UHFFFAOYSA-N 471.904 4.083 0 40 JIAB CCOC(=O)c1c(NC(=O)Nc2ccc(OC)cc2OC)sc2c1CCN(C(=O)OCC)C2 67341789 ZZCMWPZCKCZAGU-UHFFFAOYSA-N 477.539 4.101 0 40 JIAB Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)c1 89677902 LMIMRSUVAQIXKT-UHFFFAOYSA-N 481.393 4.359 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103527733 ZYGOTKFLKXJDRS-OLKYXYMISA-N 485.927 4.110 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 107883448 ZIWQFGONQAQPHW-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)Oc2ccc(Cl)cc21 216337581 NBWWMQBRTMSHDK-OAHLLOKOSA-N 469.268 4.178 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 222640435 BTIYVZLJVUYQMT-QHCPKHFHSA-N 499.380 4.353 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 223094885 WZPWNJVSLFQTFJ-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C(C)C 223233482 FGKPGEMYCNGPOD-UHFFFAOYSA-N 480.652 4.493 0 40 JIAB COc1ccc2c(c1)CCC[C@H]2NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 223361808 YRNYULMYZAIKHQ-XMMPIXPASA-N 486.634 4.005 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc(Cl)c1)S(C)(=O)=O 223616459 YRHIZIWKFJVGPS-QFIPXVFZSA-N 460.983 4.233 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(OCC)cc2)o1 223668007 NGAZNFKFHZHZJF-XZOQPEGZSA-N 451.548 4.276 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)NCCOc1ccccc1C(C)C)CN2S(=O)(=O)c1ccccc1 223791908 FXTQSNQAMMNEPA-SANMLTNESA-N 494.613 4.270 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224049272 NGYGXYADUOVIIR-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CCCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 225045412 JGJWTDIXXTVPBL-VIFPVBQESA-N 469.441 4.140 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 225204101 JWAQDBZAIHLDPV-MRXNPFEDSA-N 461.400 4.289 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 225514830 OMMVXBPRJIJFDI-QHCPKHFHSA-N 481.390 4.214 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)s2)cc1 225650357 JSSKOUAUPPCHHB-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226059841 LIJCQBNTQFWTTF-UHFFFAOYSA-N 486.565 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3ccc(C)cc32)cc1 260848756 PQAZSIDGZSTZKG-AREMUKBSSA-N 494.613 4.072 0 40 JIAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 260899431 LCJGBEHUGSPCIC-NZQKXSOJSA-N 468.619 4.430 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1 408579423 NHHWKIBJLGNVDP-HXUWFJFHSA-N 491.613 4.306 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)sc2c1CCC2 408627902 RGVXRYGRJPIAFJ-UHFFFAOYSA-N 470.572 4.385 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCC2 408630141 OGAOWJTYNQMHBT-CYBMUJFWSA-N 470.572 4.103 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408643497 AGRKCFVRFXYZAR-CQSZACIVSA-N 479.758 4.200 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408647530 JKBBIAOBOOAXKM-ZRGHVXQMSA-N 464.949 4.228 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408659602 WAWSIOXGLUKGTR-QGZVFWFLSA-N 481.888 4.240 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 408701173 SUJOQDXAGOQYFQ-UHFFFAOYSA-N 470.616 4.215 0 40 JIAB CC(C)CNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409077357 FEDZGCGHZGHFCH-UHFFFAOYSA-N 473.820 4.066 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409344106 JHSVQRDRHNAHIP-AWEZNQCLSA-N 492.432 4.064 0 40 JIAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)c1 2265623 LPIQLUHJPDSAFL-UHFFFAOYSA-N 451.474 4.196 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(C)c1 2397082 YXXIHDPWNICLEU-UHFFFAOYSA-N 478.643 4.454 0 40 JIAB COc1ccccc1-c1nnc(SCCN2C(=O)c3ccccc3C2=O)n1-c1ccccc1 2645744 DFJFAOIDRRJJCN-UHFFFAOYSA-N 456.527 4.331 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3cc(C)ccc3C)c2)cc1 3259009 NNHDOHPTFDORSL-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1cccc2ccccc12 3290933 NTHXBOCPPOJRQS-UHFFFAOYSA-N 474.538 4.114 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)Nc1ccc2c(c1)OCO2 3457614 XJXJOYRLLNRBIK-UHFFFAOYSA-N 478.448 4.416 0 40 JIAB Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)c2ccccc21 3842057 VZFHNQKMAPGHFW-AZUAARDMSA-N 470.548 4.351 0 40 JIAB biogenic,in-vitro O=c1c(-c2ccc(Cl)cc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccc(F)cc2)C1 4237138 JEFUSZFEACYDQC-DOTOQJQBSA-N 458.942 4.116 0 40 JIAB biogenic,in-vitro CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 6195204 ANFRQZLXTLWRCH-UHFFFAOYSA-N 494.569 4.306 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6843607 GXCGHNFFUYVHON-HSZRJFAPSA-N 490.564 4.086 0 40 JIAB COc1ccc(C2=NN(c3nc(-c4cccc(O)c4)cs3)[C@](O)(C(F)(F)F)C2)cc1OC 8753913 YOGFTGZRTQGONA-HXUWFJFHSA-N 465.453 4.398 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(F)cc3)n2CCCO)cc1 8853967 FHTAJYDIZMSMHS-GYHWCHFESA-N 463.600 4.001 0 40 JIAB O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 8880083 HVFBNXKGKFAHEV-QFIPXVFZSA-N 485.334 4.290 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 8894643 VRULDPRGFRZCLB-UHFFFAOYSA-N 480.546 4.010 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc3c(c2)OCCCO3)cc1OC 8937140 ZWODEVOBRNDDOP-UHFFFAOYSA-N 478.501 4.135 0 40 JIAB CC(C)(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 8993078 HMQDXAOLKZRNAW-NCYKPQTJSA-N 452.913 4.346 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)C1=O 9119916 GCZCXWOQRPWURR-ACSYHNTCSA-N 498.583 4.364 0 40 JIAB CC(C)CN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1)c1nc2ccccc2s1 9127123 AQUHULKCRURZNU-UHFFFAOYSA-N 486.663 4.450 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 9261033 CEXYPTVZRISKQZ-RBYWHNRPSA-N 468.531 4.000 0 40 JIAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccccc1C(F)(F)F 9351427 YMLLUPLNAVVESN-UHFFFAOYSA-N 466.481 4.215 0 40 JIAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9375957 MRUCXPNYJOIIIW-LVXARBLLSA-N 488.931 4.004 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)[C@@H](c3ccco3)C2)cc1 9501921 KIKJYBGGFVQLPX-RUZDIDTESA-N 492.620 4.081 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1 9590817 OTGHAWSLDCUJEV-GOSISDBHSA-N 463.511 4.055 0 40 JIAB CCn1c(CSc2nc3sc4c(c3c(=O)n2CCOC)CCCC4)nc2cc(C(=O)O)ccc21 9661831 KWXNMGWLOXYCIR-UHFFFAOYSA-N 498.630 4.343 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)n2)cc1OC 9712018 RULKJGPNZAHGOI-UHFFFAOYSA-N 488.548 4.310 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccnn1C1CCCC1 9788834 BZPNVMRZHJMWTG-UHFFFAOYSA-N 451.600 4.300 0 40 JIAB COc1ccc(-n2c(=O)c(CCC(=O)Nc3cccc(N4CCCC4=O)c3)nc3ccccc32)cc1 9949006 WEVWDNKOPWJVAV-UHFFFAOYSA-N 482.540 4.092 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C)c1 10446881 GFJIWHHVQHPQDJ-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccccc1Cc1ccccc1 10703072 JLEQYKJTRNGXDF-UHFFFAOYSA-N 459.546 4.102 0 40 JIAB COc1cccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 11142336 VOGVBDVBSQDFBG-OAQYLSRUSA-N 496.551 4.478 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)cc2Cl)cc1S(=O)(=O)N1CCCCC1 11336242 HYOXILPXCDVMRM-OAHLLOKOSA-N 482.961 4.146 0 40 JIAB COc1ccccc1-c1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)o1 11388610 ZDDMSDUQZYYMMR-UHFFFAOYSA-N 455.355 4.074 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)N(CC)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O 12398614 QTYVRTPZNMSTAC-UHFFFAOYSA-N 476.360 4.490 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(OCC)cc3[nH]2)c(C(=O)OCC)c1C 12532639 WFEWZBIVKHUBRH-UHFFFAOYSA-N 491.591 4.416 0 40 JIAB Cn1ncc2c(N3CCN(C(=O)c4ccccc4Nc4ccc(SC(F)F)cc4)CC3)ncnc21 12534720 XFQGKVGTAQFCIF-UHFFFAOYSA-N 495.559 4.384 0 40 JIAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2OC(F)F)NC(=O)N1 12619829 FNXLXDHOWHPHEJ-INIZCTEOSA-N 452.255 4.317 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2sc(C)c(C)c2c1=O 12784321 AVRWABKLCPYPKB-LPHOPBHVSA-N 471.648 4.396 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 12797992 ACWKDWUGLFDPOD-OKILXGFUSA-N 452.374 4.048 0 40 JIAB CCN(Cc1ccc(Br)s1)C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 12798930 SEPKOGQUYQUWTA-UHFFFAOYSA-N 459.431 4.203 0 40 JIAB O=C(CN1C(=O)CN=C(c2ccc(Cl)cc2)c2c1sc1c2CCCC1)NCc1ccco1 12834002 NDKDGEPZMOTABW-UHFFFAOYSA-N 467.978 4.374 0 40 JIAB CCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874235 WGZNBYLHSDTHGL-PPHZAIPVSA-N 461.562 4.017 0 40 JIAB biogenic CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCc4ccc(OC)c(OC)c4)c12)OC(C)(C)CC3 12887102 KVWCPNKKKARGJJ-UHFFFAOYSA-N 495.572 4.214 0 40 JIAB biogenic Cc1nc2ncnn2c(C)c1CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12932105 AEMIFUOSUZQSDB-UHFFFAOYSA-N 468.439 4.193 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13023825 FCILQAKTTGOWKI-AREMUKBSSA-N 498.587 4.108 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506157 JOSRWUIKUFQHAR-RUZDIDTESA-N 491.613 4.320 0 40 JIAB COc1ccccc1OCCSc1nnc(CC(=O)Nc2cccc(Cl)c2Cl)n1C 13567160 NBMODRFIPJENEU-UHFFFAOYSA-N 467.378 4.483 0 40 JIAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCCCCC1 13581645 YOHOYIAEWRXOMI-UHFFFAOYSA-N 470.635 4.355 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)CC1 13668240 IYNOTUJKNCTJJY-UHFFFAOYSA-N 471.667 4.244 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1cccc(Cl)c1)S(C)(=O)=O 13686006 BUPAPMKIOFZPDT-OAQYLSRUSA-N 489.981 4.046 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCc5ccccc54)cc3s2)cc1 13724945 OLPFJRXNDHCCIY-UHFFFAOYSA-N 465.556 4.309 0 40 JIAB COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 14075228 KOCLBFNRCXFVEA-UHFFFAOYSA-N 489.605 4.300 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 14117459 GQFMAKVHISWMSY-UHFFFAOYSA-N 497.665 4.053 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1 14273902 DWRDWMJUSJCWIM-UHFFFAOYSA-N 480.619 4.145 0 40 JIAB COc1cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 15388904 XGEBDOSWALIPBP-HNNXBMFYSA-N 462.477 4.130 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc3c(c2)OCCO3)c1 15557406 YHHKNQMYRWFAAX-UHFFFAOYSA-N 490.940 4.005 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15587594 PNTCWXIULAGQNW-INIZCTEOSA-N 492.623 4.009 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)OCC(=O)c1ccc(C2CCCCC2)cc1 15910857 KVNRZADQLDEOIT-OVCLIPMQSA-N 497.613 4.195 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)NC(=O)N[C@H]1C 16044788 JAGISTQRBPFEDP-LBPRGKRZSA-N 485.949 4.292 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 16636613 SOZBVVOFHLKXQP-UHFFFAOYSA-N 464.587 4.002 0 40 JIAB O=C(NC1CCC(O)CC1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 16699522 DZLUGHZBFQYOBA-UHFFFAOYSA-N 464.587 4.115 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)cc3)c12 16993176 GQBGRPCZWGXCNL-MRXNPFEDSA-N 470.551 4.219 0 40 JIAB CSc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20010124 FIPYSXLEZKMBPA-IBGZPJMESA-N 454.617 4.477 0 40 JIAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 20109094 VOJRGVWKYKSUMJ-QFIPXVFZSA-N 468.575 4.429 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 20492808 LOQGWNCXAIXUNA-FQEVSTJZSA-N 466.987 4.317 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cccc2c1=O 20621861 SMPOIACLPDSGRK-UHFFFAOYSA-N 482.536 4.455 0 40 JIAB COc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1OC 21100209 SBDWMSQALUUJJS-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698287 VXACKGCNONUZOR-DEOSSOPVSA-N 497.617 4.089 0 40 JIAB COc1cccc(-c2nc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)c1 22933502 KVRHSMWSBYXDJS-UHFFFAOYSA-N 450.608 4.192 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1-c1ccccc1 22998037 QXUZMLFYZOGLFR-UHFFFAOYSA-N 479.964 4.352 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N(Cc1ccccc1F)C1CC1 27249803 IVJOFZDEIODTAL-UHFFFAOYSA-N 482.533 4.203 0 40 JIAB COc1ccc(CN2CCc3nc(SCC(=O)Nc4cccc(Cl)c4C)nc(O)c3C2)cc1 33331752 WFYKUTUMXLUQSO-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3[C@@H](C(=O)NCc3ccncc3)[C@H]2c2cccnc2)cc1 33707634 SMMCKEZVQPCWBN-CLJLJLNGSA-N 464.525 4.287 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 40205458 DVOGOCFWCLXQJE-UGUVDVTISA-N 474.607 4.423 0 40 JIAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(Br)cc3)c(C)nc12 49004074 JKSCKFNJQXAXNV-UHFFFAOYSA-N 457.353 4.333 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)NC[C@H](O)COc2ccc(C(F)(F)F)cc2)c(Br)c1 62575450 TYQQCMVMPKQCIG-HIFRSBDPSA-N 476.289 4.100 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)cc1 64439100 AMNMJJJLDQFETB-UHFFFAOYSA-N 473.514 4.131 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(Br)cc4)ccn3n2)cc1 67261210 BKBXSXFSSVXRQR-UHFFFAOYSA-N 495.377 4.031 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccccc2Br)c1C 67322406 RJZGSPPQRWOZOX-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2)c1C 67322602 CHGUDNDSEUKMDT-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB CN(C)CCN(Cc1ccccc1F)S(=O)(=O)c1ccc(Br)cc1Br 71972629 ADDQUKONPLLTEW-UHFFFAOYSA-N 494.224 4.103 0 40 JIAB Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CNCCO)c1 95116578 HZHQGRCMLKCJRS-DEOSSOPVSA-N 485.613 4.169 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NC(=O)c1ccc[nH]1 95613687 RKOXUKWNXYUOEW-PEZBUJJGSA-N 455.470 4.146 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@H](C)Sc3[nH]c(=O)sc3[C@H]2c2ccc(OC)c(OC)c2)cc1 96318972 FFOJWHCUQVGGMY-RQUSPXKASA-N 472.588 4.343 0 40 JIAB c1ccc(-n2nnnc2S[C@@H]2CC[C@H]3S[C@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1 100217528 VMRLHDCNFOYACF-IYWMVGAKSA-N 494.675 4.318 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 223212494 JOGYMIJOXZRXTF-HHHXNRCGSA-N 490.600 4.167 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 224845482 BNHGQFWHNCNMEI-UHFFFAOYSA-N 496.629 4.471 0 40 JIAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224882679 AFFLZXAKPMNVSG-UHFFFAOYSA-N 467.031 4.424 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccccc1F 225192662 XPIJSIQLDTZHDI-UHFFFAOYSA-N 488.556 4.406 0 40 JIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468102 OBXDLWSYDDOURH-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1 225497211 DXONTOWUTKRLRO-UHFFFAOYSA-N 480.612 4.396 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245228331 QPIAALBRLDDQQW-OHHBCXFOSA-N 489.465 4.329 0 40 JIAB CC(=O)N[C@H]1CCN(Cc2cc(OCc3ccccc3)ccc2OCc2ccccc2)CC[C@@H]1O 257259186 KXFMKDHOQBRYSG-NSOVKSMOSA-N 474.601 4.306 0 40 JIAB O=C(CN1CCC(Cc2ccccc2)CC1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257264685 LVPYPDCHCQHKAX-NDEPHWFRSA-N 461.606 4.349 0 40 JIAB COc1ccc(CCN(Cc2ccccc2F)C(=O)COc2c(F)cccc2C(=O)O)cc1OC 257335920 YMLNURUTWYUFEA-UHFFFAOYSA-N 485.483 4.331 0 40 JIAB C[C@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 260841518 AALBXHFUOJFBBG-AEFFLSMTSA-N 469.434 4.455 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 408558072 POGYLVHDBHORNC-UHFFFAOYSA-N 464.971 4.334 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408652461 OPPLBJXIFKRGFP-SNHGZMDHSA-N 471.340 4.265 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1 408668032 UPULKYXUENRFIJ-SFHVURJKSA-N 490.512 4.031 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 408669502 WGZKCNMFSNJREG-NRFANRHFSA-N 480.561 4.185 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccccc1 408985471 KSNFSWQXVRJLOK-RTWFUWSXSA-N 486.618 4.306 0 40 JIAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409058497 PAASBQXCUOCVBJ-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB Cc1cc(Br)ccc1N1CC(=O)N(c2ccc(Br)cc2C)CC1=O 409229700 TWNSWMWIVGWBTK-UHFFFAOYSA-N 452.146 4.208 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 409316065 LFKBPULEOMNJSN-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc(C(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409350023 WYHUFGLPQBAYMK-OAQYLSRUSA-N 452.580 4.234 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409354201 ZZXUGQLINPKCJE-HMAPJEAMSA-N 490.537 4.457 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 409376079 UASQWFXWBDGNMI-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(F)cc2)cc1 409408837 LXLXPPMEGKEQSW-UHFFFAOYSA-N 488.606 4.079 0 40 JIAB O=C(c1cccc(CS(=O)(=O)c2ccccc2)c1)N1CCC(C(=O)N2CCc3ccccc32)CC1 520404333 HCIIHHKBAMFYIX-UHFFFAOYSA-N 488.609 4.102 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc(OC)c1O 524729971 PRZBLCHHICUHBG-HNNXBMFYSA-N 460.438 4.329 0 40 JIAB biogenic COc1ccc(CNC(=O)CN2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)cc1 585274311 VMHTYDXNVNZVQF-UHFFFAOYSA-N 467.393 4.178 0 40 JIAB CN1CCCCN(S(=O)(=O)c2cc(F)cc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562486 WUSBLIFDRJOHPE-GGAORHGYSA-N 478.561 4.212 0 40 JIAB Cc1ccccc1NC(=O)N1CCC2(CC1)[C@@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549174669 OTIWZBHZAIWZHO-XMMPIXPASA-N 474.605 4.242 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCO3)n2)s1 2037834749 KGRSZDPYLBNXJF-KRWDZBQOSA-N 484.525 4.371 0 40 JIAB Cn1cnc(S(=O)(=O)N2CCC(c3cccc(Nc4ncc(Cc5ccccc5)s4)n3)CC2)c1 2037836091 PLMVLSRWBCAYLV-UHFFFAOYSA-N 494.646 4.174 0 40 JIAB Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(Br)n2Cc1ccccc1Cl 647542 IUCZZFRTPUZSKZ-UHFFFAOYSA-N 494.176 4.063 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 1329213 SCQRFCQQMDZMGA-JOCHJYFZSA-N 484.618 4.204 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c1 1372250 RJVZHEKUNXKBQB-UHFFFAOYSA-N 469.592 4.274 0 40 JIAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 1377074 ACQHAHZKSFUWSF-HNNXBMFYSA-N 474.627 4.029 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3cccc(C)c3)c2cc1OC 2691988 CIEMQSVLRFTGMZ-UHFFFAOYSA-N 467.518 4.347 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C)sc2c1CC[C@H](C)C2 3379109 PIHXPTVQRKIIQT-UONOGXRCSA-N 485.635 4.359 0 40 JIAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3402961 OLGJHULDJAVMQU-UHFFFAOYSA-N 487.752 4.255 0 40 JIAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC)c(OC)c4)c(=O)n3n2)cc1 3650906 DZGUXOTYUJDSTQ-JWGURIENSA-N 465.575 4.342 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@@H]1CCCc2ccccc21 4529165 XGPMUSXENIJCHG-HRAATJIYSA-N 484.599 4.288 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1 8400774 HGLFBMFFJZBYRY-QGZVFWFLSA-N 495.605 4.005 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1ccc2c(c1)OCCO2 8720462 AEQGVZWYCTZJIP-UHFFFAOYSA-N 456.955 4.267 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 8768274 FDYSCGUNWJGPCR-CWBXHPNXSA-N 473.891 4.241 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 8772421 YVAKPXFRFUJEOF-UHFFFAOYSA-N 483.590 4.226 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 8857575 JJIAAVAHYVARKC-PMACEKPBSA-N 476.664 4.480 0 40 JIAB CC(C)C[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 9065510 AVZUWHBERUIPIT-XJUOHMSHSA-N 494.592 4.056 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc4cccc(OC)c4o3)n2C)cc1 9260672 DFQAXEKINSIPCQ-UHFFFAOYSA-N 466.519 4.144 0 40 JIAB CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)c2ccccc12 9289599 QEAXHTPYZOXNKL-UHFFFAOYSA-N 488.521 4.250 0 40 JIAB C[C@H](O)c1nc2ccccc2n1C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 9338172 XOQUWTSMGDSRAR-HNNXBMFYSA-N 469.950 4.257 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C12CC3CC(CC(C3)C1)C2 9351139 DSRIXCZCVWXAIJ-FVFHPELPSA-N 484.662 4.279 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1 9499428 NRRCSGQLPDSMPZ-QHCPKHFHSA-N 488.613 4.039 0 40 JIAB Clc1ccc(-c2nnc(SCc3nnnn3-c3ccccc3)n2C[C@H]2CCCO2)cc1 9583103 WPGPMWUZKNHMCH-GOSISDBHSA-N 453.959 4.046 0 40 JIAB CN1CCN(c2ccc(NC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc2)CC1 9671451 HUOTYXWBUPAMFY-UHFFFAOYSA-N 484.629 4.417 0 40 JIAB Cc1ccc(C)c(-c2nn(CC(=O)Nc3ccc4c(c3)OCCCO4)c(=O)c3ccccc23)c1 9814773 PKYVLEZCRLZSNJ-UHFFFAOYSA-N 455.514 4.480 0 40 JIAB CCCOC(=O)c1cc(NC(=O)c2cc(Br)ccc2OC)ccc1N1CCOCC1 9907835 MGMSHVHCFPTIAE-UHFFFAOYSA-N 477.355 4.113 0 40 JIAB Cc1cccc(Cn2c(=O)c3c(nc4n3CCN4c3ccc(Oc4ccccc4)cc3)n(C)c2=O)c1 10249689 WYLJNSAOEQXZIQ-UHFFFAOYSA-N 479.540 4.197 0 40 JIAB Cc1cccc(CNC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 10447604 AORZTIOUFVKWSR-UHFFFAOYSA-N 473.392 4.269 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3cc(C)no3)n2-c2ccccc2F)cc(OC)c1OC 11329659 RFHSGAWWMNRETA-UHFFFAOYSA-N 499.524 4.126 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)C1 11452417 INANPCCMJVPVNR-MRXNPFEDSA-N 456.568 4.280 0 40 JIAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1nc2ccccc2c(=O)[nH]1 11498754 JVTCIFUPCJCXQO-HNNXBMFYSA-N 497.960 4.320 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)n1 12062650 WQXORJPQYIGKIO-AWEZNQCLSA-N 474.435 4.115 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1 12691408 UNEVBUIYQNXFNR-PZJWPPBQSA-N 454.954 4.327 0 40 JIAB Cc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)CC2)cc1 12736308 KVEWIBLMRYNNHH-UHFFFAOYSA-N 463.603 4.144 0 40 JIAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)C1=O 12815021 MGVOUMHCKUGSOX-XDBZFTIUSA-N 469.541 4.473 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)N(c2ccc(C)cc2)N1 13038485 OXMKRSUKSZAAHI-LOSJGSFVSA-N 450.542 4.423 0 40 JIAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccccc2OCc2ccc(F)cc2)c(=O)[nH]c1=O 13039738 ADUZXEPMXNDMNN-UHFFFAOYSA-N 496.583 4.330 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501289 AZIWIMKVJLWJIB-UHFFFAOYSA-N 476.552 4.412 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O 13945539 FCPIVCAIOOAOJA-YBEGLDIGSA-N 478.311 4.275 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 14199572 OTUMBQOAJZKOEE-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(C)c(F)c3)c2)S1 14240614 UWHJZYRDXGTGOM-LJQANCHMSA-N 456.543 4.055 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1cc(C(F)(F)F)ccc1Cl 15231371 MVNBGVOGOORSMG-UHFFFAOYSA-N 472.982 4.307 0 40 JIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2c(S(=O)(=O)N3CCCCC3)cccc12 16322415 GMQXWOLTHFIRHD-IBGZPJMESA-N 495.601 4.268 0 40 JIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)c1OC 17011919 GZLVMCBWKAUOSJ-UHFFFAOYSA-N 489.923 4.233 0 40 JIAB COc1ccc(C)cc1NC(=O)c1cc(-c2cccs2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 17026418 JDIUABMVJYSNSF-INIZCTEOSA-N 496.614 4.397 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 19221064 YCQWGCLRFWMZPE-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1 19972821 UQXSSXXTNAEYNN-RUZDIDTESA-N 485.636 4.106 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(SC)cc3)CC2)cc1C 20018184 CKDKQVHXEIPVDB-KRWDZBQOSA-N 462.637 4.004 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)c1 20020221 NWRFTMUJUHBJFF-DEOSSOPVSA-N 450.560 4.368 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 20105476 JXSHFZDNFXZWFO-UHFFFAOYSA-N 454.548 4.051 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 20234696 SWLLSWFQVCLMJL-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)cc1 20453151 PWWWIQAWCCVDQF-UGSOOPFHSA-N 459.395 4.424 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC 20486401 UBKVJQLNAKGQHP-UHFFFAOYSA-N 482.602 4.251 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(Cc2ccccc2)CC1 20568048 YWHWCHTZKKWZJE-UHFFFAOYSA-N 489.641 4.330 0 40 JIAB Cc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1NC(=O)c1ccco1 21630759 NAVIBDWIYSRFEY-UHFFFAOYSA-N 473.485 4.311 0 40 JIAB COc1cccc(CNC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)c1 21644393 XDXFVEDGMPUIRO-IIBYNOLFSA-N 464.591 4.138 0 40 JIAB CCn1c(=O)c(C)nc2cc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 21973726 BRFJECWSGJVWDE-UHFFFAOYSA-N 466.585 4.272 0 40 JIAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1cccc(Br)c1 22716811 IWDXOXJXYRNDQY-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COc2c(F)cc(Br)cc2F)CC1 23211959 BCJBLOPQPNJTJH-INIZCTEOSA-N 475.761 4.251 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)cc2)cc1 23221449 UONPBBBWCDISHX-KRWDZBQOSA-N 472.497 4.200 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 23257663 PZAUFXWAJRSQPC-PMERELPUSA-N 482.628 4.294 0 40 JIAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCc1csc(Nc3ccccc3)n1)C2=O 23845345 MXCPYUWKXWQQKM-WNSKOXEYSA-N 456.568 4.067 0 40 JIAB C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N(C)Cc1ccccc1OC(F)(F)F 24774533 NWMACDWUNVDVCK-GFCCVEGCSA-N 459.262 4.125 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2I)cc1 27669434 OKWJUTKIKCLDSC-UHFFFAOYSA-N 459.081 4.264 0 40 JIAB Cc1nccc(-c2cccc(NC(=O)c3ccc(NC(=O)CSc4nccn4C)cc3)c2)n1 31800615 ZNYUXMXFPKBTCZ-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB O=C(NCCc1nnc2ccccn12)c1cccnc1Sc1ccc(Br)cc1 32741367 TZNMBGMCRSCNIL-UHFFFAOYSA-N 454.353 4.011 0 40 JIAB CCC1(C)CC(=O)N(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C(=O)C1 32741504 UNNYGDRPDMUIKB-UHFFFAOYSA-N 475.467 4.462 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)c1 33087588 AMAVFUKTUFIPAP-UHFFFAOYSA-N 483.615 4.261 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33613971 PFZCUPNCABOBTN-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 33636295 FEAYTSGKXHVZLM-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB Cc1ccc(NC(=O)COc2cccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c2)cc1C 34689077 ZYZRZRQFNCXWAI-CIAFOILYSA-N 482.558 4.309 0 40 JIAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)Nc1ccccc1C(F)(F)F 35425078 LWBKGLMCONSKBO-UHFFFAOYSA-N 479.418 4.494 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3sccc3n12 35531632 LNFCNONKJLXSCV-UHFFFAOYSA-N 455.609 4.445 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nnc12 35531955 AERJDTBLQJQPSA-UHFFFAOYSA-N 477.999 4.299 0 40 JIAB CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)N(C)C)cc1 39975681 MLNAQZOQWBRSKH-VWLOTQADSA-N 481.618 4.091 0 40 JIAB CC(C)Cn1cnc2nc(COc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n21 41076908 FCHDMCKKENUPOT-UHFFFAOYSA-N 451.914 4.032 0 40 JIAB CC(C)c1nccn1S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)n3ccnc3C(C)C)cc2)cc1 41096888 CXAIZRCIOIBHBB-UHFFFAOYSA-N 498.630 4.467 0 40 JIAB CCOc1ccccc1N(CC(=O)N(C)C1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 44880933 PFQAHQAZPCZSSB-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB O=C(CCCn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1 49028211 WEQQJRJGJDXGEM-UHFFFAOYSA-N 475.549 4.438 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1Cl 57491371 ADCBUVQSZKUCHO-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(F)cc4Cl)ccn3n2)cc1 67261212 CUAYTULHHCIXTN-UHFFFAOYSA-N 468.916 4.061 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nncn2CCc2cccs2)N2CCCCC2)cc1 69497587 GLXGAUVXGYBKKK-QFIPXVFZSA-N 485.679 4.026 0 40 JIAB Nc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(N)cc4)cc3)cc2)cc1 77273349 CAIMXHCQEIPTCR-UHFFFAOYSA-N 480.567 4.309 0 40 JIAB in-vitro O=Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 77292019 APQONMRPJGSIJU-UHFFFAOYSA-N 466.012 4.206 0 40 JIAB in-vitro CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(OC)ccc21 100821082 AKLMNUJHONLFPT-QPLCGJKRSA-N 495.626 4.293 0 40 JIAB COc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 164643615 SDHGLWDFLMXNAP-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 222397435 BMSOGOVLXDURDP-OAQYLSRUSA-N 461.400 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2C)cc1 223542603 MOQQABWBFCMPTK-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCOc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCC(=O)OC)cc1 223732770 CLOPRSKSOVXOQL-DNQXCXABSA-N 464.591 4.197 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223987431 SOBWKVXCGFOGFS-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1 224207894 RMWVPVWBTIAGBR-LJQANCHMSA-N 499.460 4.347 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 224807274 RBCHPWBESNAMFO-AREMUKBSSA-N 494.613 4.093 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224880810 KTFTYKIYBIOUDO-GOSISDBHSA-N 470.513 4.198 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccc(Cl)cc1C(F)(F)F 224921287 MWBVPEZHXDPIPI-UHFFFAOYSA-N 496.910 4.239 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(F)c(F)c2)s1)c1ccc(Cl)cc1Cl 225024660 HMYIOXUOBFJENZ-UHFFFAOYSA-N 465.290 4.176 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225470167 IYKGQGSAXWQOGN-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB COc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225660889 WCYAZYATWMAPTQ-SFHVURJKSA-N 491.426 4.395 0 40 JIAB C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@@H]1CCC[C@@H](O)[C@@H]2O 257282130 OSKSGNDXVXQTKA-QLTWPUIQSA-N 478.633 4.029 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cccn2)C1 257291736 QIKFJDFXJFTXMV-HHHXNRCGSA-N 495.023 4.273 0 40 JIAB COc1ccc(Oc2cccc([C@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)CCO3)n2)cc1 257320261 VVZDHCYUIBTXSE-RUZDIDTESA-N 470.529 4.341 0 40 JIAB O=C(CC1CCN(C(=O)c2cccc(Oc3ncccn3)c2)CC1)Nc1ccc2nccnc2c1 257342220 ZNPOWZIQJSUOMV-UHFFFAOYSA-N 468.517 4.093 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCC[C@H](C)C2)cc1)S(C)(=O)=O 260805388 CBOILWSKMQVGDC-FQEVSTJZSA-N 471.667 4.121 0 40 JIAB COc1ccc(OC)c(N([C@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260949440 XERUXRMCQNPYNR-ZWKOTPCHSA-N 492.638 4.176 0 40 JIAB CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)ccc21 408541777 DRIXHEQIVPGQHU-UHFFFAOYSA-N 499.596 4.273 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408590132 JLFBZLFEVMAWTC-UHFFFAOYSA-N 466.559 4.081 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1 408620037 JEEIWGZATFCZCL-UHFFFAOYSA-N 456.608 4.283 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)c(C)c2)cc1 408674600 CBFZPQBBSSNZIA-UHFFFAOYSA-N 468.531 4.025 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1 408782138 HWEBUUTUKPYMSR-OIOSCTRGSA-N 493.379 4.083 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 408823913 FVMAGQRBTGDAAZ-SARUNTBLSA-N 487.408 4.414 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 409028930 UGWZEDUNHZLTSJ-HNNXBMFYSA-N 489.034 4.082 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cc(Cl)cc(Cl)c1 409124293 AUDPPUJMVNLDEY-LLVKDONJSA-N 486.149 4.291 0 40 JIAB O=C(COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Cl)Nc1ccccc1 409242998 UDEQDFULBISDTI-KGENOOAVSA-N 461.905 4.450 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 409300722 ALPFFJACSUMOLI-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O 409346090 LANWLNLTLLQZEK-KEBDBYFISA-N 456.520 4.004 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1C 409354413 FBFHNASTSPGMCA-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C)c1 409412180 SQSRCUDXEGOZMS-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CCc1nccn1CCOc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OC 585271193 LHUKSNHZLWTHLY-UHFFFAOYSA-N 479.621 4.247 0 40 JIAB CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)c2ccccn2)CC1 643566985 NQEKTEGGMTYXRS-UHFFFAOYSA-N 475.568 4.019 0 40 JIAB O=C(c1ccccc1)N1CCN(C(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)CC1 826991 DUBOCWVGLFODQE-UHFFFAOYSA-N 485.491 4.075 0 40 JIAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)NC4CCCC4)c3n2)cc(OC)c1OC 862894 ZWTICJIIHFHDGM-UHFFFAOYSA-N 464.444 4.113 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)Nc1ccccc1)OCCO3 891102 BRWZGSGRNJFAMZ-UHFFFAOYSA-N 458.543 4.094 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(I)c2)c2ccccc21)c1ccccc1 1320519 ZWAUHVRUTPXVMD-HSZRJFAPSA-N 483.305 4.299 0 40 JIAB CC(C)[C@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2ccccc2C1=O 1917110 FTAIUEXINDCNRT-GOSISDBHSA-N 482.842 4.161 0 40 JIAB CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2108227 CDZRYNQLEUMRFT-MWTRTKDXSA-N 476.529 4.196 0 40 JIAB biogenic COc1cc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc(OC)c1OC 2474695 GGZJISYDOPYXLL-CJNGLKHVSA-N 456.465 4.098 0 40 JIAB COc1ccc(C(=O)c2cnc3ccc(OC)cc3c2S(=O)(=O)c2ccc(OC)cc2)cc1 2692674 BGYZVLQKWXGQPN-UHFFFAOYSA-N 463.511 4.324 0 40 JIAB CCCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 2709410 IIKPCYVOBAZDGT-UHFFFAOYSA-N 454.552 4.407 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(-c4ccc(Br)o4)nnc23)cc1 3178800 JWCNGOSUKKZVFB-UHFFFAOYSA-N 498.362 4.434 0 40 JIAB Cc1cc2oc(=O)cc(COc3ccc(S(=O)(=O)N4CCOCC4)cc3Cl)c2cc1Cl 3311013 CSUBEVXECJVEPG-UHFFFAOYSA-N 484.357 4.008 0 40 JIAB COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1 3351301 YIQJYGJDOYPHQS-UHFFFAOYSA-N 488.660 4.499 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CS(=O)(=O)c2c[nH]c3ccccc23)cc1 4148166 LWKKMUXZNMNOLL-NRFANRHFSA-N 479.583 4.390 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCCc2c[nH]c3ccccc23)nnc1N1CCCCC1 8747666 PMFGWSIXFGYASC-UHFFFAOYSA-N 490.633 4.199 0 40 JIAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)cc1 8986760 KSYMWHJTJXBPSV-DEOSSOPVSA-N 453.564 4.233 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1 9043992 UCNBVVAYWYZUQQ-REBNFFLUSA-N 480.636 4.484 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9130879 LIEMAGJRFKZWNT-NRFANRHFSA-N 472.589 4.088 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NC(=O)c4ccc(OC)cc4)n3C)cc2C1 9173022 REZMXFWTCGOKLZ-AWEZNQCLSA-N 470.620 4.116 0 40 JIAB Cc1nc2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc2n1-c1ccccc1 9224119 ADNNSYKRPRIRHM-INIZCTEOSA-N 457.486 4.289 0 40 JIAB COc1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2c[nH]c3ccccc23)cc1 9257211 MHOFBODWYOTRLK-JOCHJYFZSA-N 475.570 4.172 0 40 JIAB O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9349536 LQGIVZMHQIAZRC-INIZCTEOSA-N 454.968 4.494 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9518874 NFFFNLXMRIOLFY-UHFFFAOYSA-N 468.351 4.156 0 40 JIAB CCN(C(=O)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)c1ccc(OC)cc1 9519484 FXGCSYHQPAGQEW-UHFFFAOYSA-N 461.562 4.288 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9546050 WOBMFOVHZJWCNY-QUCCMNQESA-N 471.648 4.240 0 40 JIAB CCN(CC)c1ccc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)c(C)c1 9573744 WZFFYVVJQILIMR-UHFFFAOYSA-N 466.563 4.460 0 40 JIAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1ccc(Oc3ccc(F)cc3)cc1)C2=O 9587023 RSAGZYOCFVLTHB-MRDQGFSESA-N 467.541 4.371 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)cc1 9599918 MZGPNNCLCHNCAM-UHFFFAOYSA-N 496.492 4.327 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccc(C)c(C)c4)cc32)cc1 9739226 LGVFWQPEVGJBAF-UHFFFAOYSA-N 477.586 4.331 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3cccc4c3CCNC4=O)[C@H](c3ccc(C)cc3)C2)cc1 9743308 GSICCUZQIRQXAN-VWLOTQADSA-N 469.541 4.046 0 40 JIAB CCOc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1 10187032 AYYGJJTXVKPGOW-KRWDZBQOSA-N 477.633 4.371 0 40 JIAB Cc1cccn2cc(COc3ccc(C(=O)N4CCC(NC(=O)c5ccccc5)CC4)cc3)nc12 10895268 YXDJRBGTXKOELE-UHFFFAOYSA-N 468.557 4.256 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C 12466400 UIVLQCNKJNMQDJ-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2OCC(=O)N2CCCC2)c(OC)c1 12533024 DMFHPBMYQSKJEN-HHHXNRCGSA-N 487.556 4.476 0 40 JIAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc(OCC)c1OCC 12601069 MUIWMGBPIDPJEH-OAHLLOKOSA-N 458.511 4.025 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 12715901 PLUOJHWWIPEXJH-DEOSSOPVSA-N 462.525 4.154 0 40 JIAB COc1ccc(C)cc1NC(=O)CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12924292 BRWVXVXJEWEOAT-UHFFFAOYSA-N 456.896 4.222 0 40 JIAB CCCc1ccc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)cc1 12946492 HNUVPIYKQHMIJL-UHFFFAOYSA-N 460.603 4.353 0 40 JIAB CCOc1ccc(CCNC(=O)CSc2nc(C)nc3c2cnn3-c2ccccc2)cc1OCC 12987098 IINSNZAAXUUAAW-UHFFFAOYSA-N 491.617 4.372 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c1 12995927 SBQZZGIFCHLINJ-LJAQVGFWSA-N 496.567 4.142 0 40 JIAB O=C(Nc1ccc(Br)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 13015163 PHUDDNVLNVWGED-LLVKDONJSA-N 463.806 4.203 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCCN3C(=O)c4ccccc4C3=O)c2n1 13027530 JNWJKNSCACBPKM-UHFFFAOYSA-N 459.285 4.068 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4scc(-c5ccccc5)c34)CC2)cc1 13040713 YTKBFKNYJLOFDA-UHFFFAOYSA-N 464.616 4.486 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c1 13109442 NYQGPISRHIHLSN-UHFFFAOYSA-N 465.291 4.407 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500668 BHUVNVHGOLLKJI-ZCYQVOJMSA-N 494.640 4.234 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCSCc3ccco3)cc2)S(C)(=O)=O)c1 13682440 PIJSSTPUIJPHJS-UHFFFAOYSA-N 458.605 4.217 0 40 JIAB COc1ccc([C@@H](CN[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)cc1 14164961 FXJJJMDVESEAHR-XMSQKQJNSA-N 468.557 4.272 0 40 JIAB COc1ccc(C[C@H](NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c2ccc(OC)cc2)cc1 14230849 JNNDITPVKZODCW-VWLOTQADSA-N 482.602 4.104 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccc(I)cc1F 14272885 JFEGKNRLRXRVSQ-UHFFFAOYSA-N 450.045 4.210 0 40 JIAB O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)C1 15320527 ZPYBVPBEQFEVHK-MSOLQXFVSA-N 478.000 4.044 0 40 JIAB O=C(CCC(=O)c1ccccc1)NCCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 15831432 XVASYXMHMSVEAO-UHFFFAOYSA-N 480.568 4.325 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)ccc1F 15934618 SMASQYBFCAGLCY-QFIPXVFZSA-N 471.554 4.095 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1C 17011363 VUCFARPGSRFPGZ-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB Cc1ccc(C(=O)OCC(=O)NCCCSc2ccccc2)cc1NC(=O)c1ccco1 18253134 ZOYCZQMXIIONRE-UHFFFAOYSA-N 452.532 4.296 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1c(Cl)cccc1Cl)N1CCCN1[C@@H]2c1ccc(Br)cc1 19171572 LLYHWUSAOTXZRZ-JZXOWHBKSA-N 481.177 4.292 0 40 JIAB CCn1c(SCc2nnc(-c3ccccc3OC)o2)nnc1-c1cc(OC)cc(OC)c1 19928899 MVAKFTLRICVEJZ-UHFFFAOYSA-N 453.524 4.333 0 40 JIAB COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1 20025160 AZCDKGJDJSWXJT-QHCPKHFHSA-N 464.587 4.024 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 20047533 GTUHRXBWSSARGH-MRXNPFEDSA-N 454.523 4.278 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)cc1 20490328 ABSSHSDQTYUYPD-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cc1nc(-c2cccs2)oc1C 22475960 YTXPYLIOLLUTDJ-UHFFFAOYSA-N 477.608 4.322 0 40 JIAB COc1cccc(-c2nc(CN3CCN(CC(=O)Nc4ccccc4Cl)CC3)cs2)c1 22933561 OQNBSIAOFIWGSR-UHFFFAOYSA-N 456.999 4.228 0 40 JIAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1)S(=O)(=O)c1cccs1 26114094 FZJNVWQFCJUPCB-UHFFFAOYSA-N 483.615 4.452 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc12 29067401 IXNJHDVROJZPCY-UHFFFAOYSA-N 471.583 4.135 0 40 JIAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)c1ccccc1F 30866805 BCRYTUPDMMVKEW-DEOSSOPVSA-N 481.593 4.446 0 40 JIAB CON(C)S(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCCCCC2)ccc1Cl 30994257 PKVJCTLENOSMGW-UHFFFAOYSA-N 451.976 4.155 0 40 JIAB CC(C)c1ccc(NC(=O)Cn2c(=O)nc(-c3ccccc3)c3nc(N4CCOCC4)sc32)cc1 32615592 ZKKLADDOSLMPGU-UHFFFAOYSA-N 489.601 4.119 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C[C@H](O)COc2cc(Cl)ccc2Cl)CC1 32900887 OHGXPUWSJMSTPX-SFHVURJKSA-N 466.361 4.099 0 40 JIAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 33937311 DGKIKIAKZDCIHA-NOZRDPDXSA-N 494.640 4.378 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 35151828 WJZPQCQLFYPMEA-QGZVFWFLSA-N 488.993 4.083 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)c(C)cc3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313524 XRBUOJIYWLGQKB-AREMUKBSSA-N 469.541 4.345 0 40 JIAB Cn1cc([C@H](C(=O)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cc(C(=O)O)ccc21 36355016 TYTGRVQOLJNXNS-HHHXNRCGSA-N 483.568 4.409 0 40 JIAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(S(C)(=O)=O)cc1 44857130 QIINRQNVUHJIHG-OAHLLOKOSA-N 469.434 4.486 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 44857339 CDEWLCCNWAOBJR-UHFFFAOYSA-N 491.657 4.357 0 40 JIAB Cc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1Cl 67225689 KOGQYZRNNFFIEE-UHFFFAOYSA-N 453.955 4.090 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCCc1ccccc1 67291146 IOQSDBBZGGNSDF-UHFFFAOYSA-N 487.581 4.015 0 40 JIAB Cc1ccc(NC(=O)CN2CCN(Cc3nc(-c4ccc(OCc5ccccc5)cc4)no3)CC2)cc1 67695110 ZEWJMWIRIAFUGB-UHFFFAOYSA-N 497.599 4.380 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)cc1 71768418 VHUUXTGGWJLHJT-UHFFFAOYSA-N 460.538 4.332 0 40 JIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc(-c5ccc(F)cc5)n(C)n4)C3)cc2n1 72341319 ULYHREZUKWMMSX-HNNXBMFYSA-N 472.446 4.226 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1 96116468 UQLAFBTWOXWWKY-KPVVVLSSSA-N 461.562 4.062 0 40 JIAB biogenic CCC1(CC)C[C@@H](NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2O1 222553462 FZQTZRJAEDJNIH-HXUWFJFHSA-N 488.606 4.160 0 40 JIAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 222861926 CSJQEKMVSHACPG-UHFFFAOYSA-N 450.604 4.131 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 222890440 XXZSJEHONZWKHS-HNNXBMFYSA-N 465.363 4.299 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 223548895 DQTZFDHAWDLTSS-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2ccc(Cl)cc2)cc1 223865837 WYVPCIWCCAQUDG-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2CCOC)cc1Cl 224046980 HOCSRKDXAHMGJD-GOTSBHOMSA-N 487.025 4.385 0 40 JIAB CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(COc3ccccc3C(C)(C)C)c2)CC1 224174483 WILGKZFYUAWOPE-UHFFFAOYSA-N 454.567 4.486 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)s1 224392436 NDZVFGIUIROSTK-UHFFFAOYSA-N 476.649 4.355 0 40 JIAB CC(C)Sc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 224405420 GIJLUYBYVSWKBD-VIFPVBQESA-N 469.441 4.139 0 40 JIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224621228 PGBFSNRXQCYVRV-LJQANCHMSA-N 481.818 4.467 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 224687088 POBZCSIFJXAWTK-SFHVURJKSA-N 473.548 4.415 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c(C)c1 224901430 GSCBEFBPKRRCRG-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)c1 225737637 QVGQEXUKXJUXCQ-UHFFFAOYSA-N 466.559 4.293 0 40 JIAB COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)c(OC)c1OC 225782490 XKTFWPCQGCNKIM-ZHZULCJRSA-N 466.559 4.170 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cccc(C(F)(F)F)c2O3)cc1C 225827819 XHSPJOPICZWGPN-UHFFFAOYSA-N 469.481 4.211 0 40 JIAB O=C(CCc1nc(-c2ccc(I)cc2)no1)NCCC1=CCCCC1 225837456 MJNXOVWTWXDEOA-UHFFFAOYSA-N 451.308 4.281 0 40 JIAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)CCCn3c(C)nc4ccccc43)CC2)cn1 257212608 CEFIVCGKGGJFIE-RUZDIDTESA-N 488.636 4.157 0 40 JIAB Cc1cc(Oc2ccccc2F)nc([C@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n1 257281672 OQLCHBJTFJSHTJ-IBGZPJMESA-N 458.497 4.317 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c(Cl)c1 408528871 HJANDIWARPGLIT-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408598011 YSGDVHOBQUKECX-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5c(C)cccc5C)C4)c3)C(=O)[C@H]2C1 408656949 HYABKYKOCKBHOQ-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c2)cc1Cl 408669351 WDRJIDSQBLHFJU-KPOBHBOGSA-N 468.937 4.370 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)cc1 408772664 DZQMGURZLWWXHF-UHFFFAOYSA-N 460.596 4.418 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)N1CCc2ccccc21 408978942 AZZAXJOKNCMHEY-WVZRZZCNSA-N 487.606 4.289 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Br)c1OCC(=O)OC 409021158 YKXAXQBXZFSTMC-ZRRZQRFHSA-N 472.357 4.234 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2CC)cc1 409134569 WFKPKJPXTIVINH-QGZVFWFLSA-N 467.595 4.227 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)c1 409169111 OSCFRHGFPPCJPG-UHFFFAOYSA-N 495.649 4.290 0 40 JIAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC 409211424 JDJFLYAEYOMROR-FSKGUYTJSA-N 472.357 4.234 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCc1ccc(C)cc1 409327052 HDRCBVHHFMVUSW-ACCUITESSA-N 452.580 4.246 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(Br)cc1 409352719 YUORQPURRMNDSO-UHFFFAOYSA-N 459.369 4.217 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CSCc2ccc(C)cc2)n1C 409363579 UPUAPUBKLGRLGI-UHFFFAOYSA-N 456.593 4.074 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cnn(-c3ccccc3)c2)ccc1C 520610690 POGVOEQNKSUIKY-UHFFFAOYSA-N 462.531 4.242 0 40 JIAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCc4nccn4C)cc3)CC2)c1 585271254 VOSRCKXOJOPKOS-UHFFFAOYSA-N 455.986 4.367 0 40 JIAB Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)c(C)c1 585272190 QLUBNCWZLMDDLX-LJAQVGFWSA-N 480.649 4.491 0 40 JIAB O=C(NCc1ccccc1CN1CC[C@@H](O)C1)c1ccccc1OCc1ccc(Cl)cc1 622498408 VEXJZRPGPMQCDM-HSZRJFAPSA-N 450.966 4.416 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3)cc2)c1C 1616018951 XPWSLLDNWQLSPZ-DEOSSOPVSA-N 494.613 4.345 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3cccc(C)c3)cc2c1 884895 PDVKWCUBGGEPLB-UHFFFAOYSA-N 494.661 4.157 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1Cl)c1cncc(Br)c1 977553 ZPKFDBALKZEDCW-UHFFFAOYSA-N 496.555 4.229 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cc(Cl)ccc1Cl 1289555 BANNKNLCHYEISR-NSHDSACASA-N 486.149 4.291 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1OC 2096725 FWMJRHTXZIXOPB-FIPFOOKPSA-N 481.552 4.070 0 40 JIAB biogenic Nc1nnc(SCC(=O)Nc2ccc3nc(SCC(=O)c4ccccc4)sc3c2)s1 2189389 BMXSTEWCDCDJQR-UHFFFAOYSA-N 473.630 4.436 0 40 JIAB CCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 2363202 SPEBLRWNWQIYHE-GQBVICOWSA-N 493.585 4.179 0 40 JIAB O=C(NCCc1ccccc1Cl)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1 2975429 ZGXXFAXJQKHSCS-UHFFFAOYSA-N 493.972 4.088 0 40 JIAB Cc1cccc(Nc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C 3286682 MSNLAGGNTLARCS-FQEVSTJZSA-N 475.545 4.170 0 40 JIAB O=C(COC(=O)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc2ccccc2c1 3377591 JVOCOYDMHQMHJU-OFVILXPXSA-N 464.518 4.051 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1 6144334 RNUNIMHFOIPUPK-UHFFFAOYSA-N 466.588 4.007 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(OC[C@@H]2CCCO2)cc1 8710904 FYWVHUZAVJEVDZ-IBGZPJMESA-N 450.457 4.352 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1 8720714 WXLFPIWFLOJYAT-UHFFFAOYSA-N 462.044 4.329 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 8915352 GEIKDPATVKEHLU-SPEDKVCISA-N 450.457 4.097 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c(C)n1-c1nccs1 9155225 NSBMOAOQBPEPGD-IBGZPJMESA-N 467.576 4.167 0 40 JIAB CC(C)N1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 9260940 FSOZNHZDSAXXEV-BJMVGYQFSA-N 468.110 4.204 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)c1 9263726 CZQVHFMOJTUYCP-UHFFFAOYSA-N 455.559 4.276 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 9335875 YSGWUFKIKBVGFK-UHFFFAOYSA-N 466.588 4.163 0 40 JIAB O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 9356110 SLMPZDAVZOXYHN-UHFFFAOYSA-N 452.601 4.126 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1OC 9373418 YTQVQIQEUPBNCE-UHFFFAOYSA-N 461.543 4.442 0 40 JIAB COc1ccc(C(=O)NCCn2cc(SCC(=O)NCc3ccccc3)c3ccccc32)cc1 9394460 QKYMHUXNNOBCOJ-UHFFFAOYSA-N 473.598 4.488 0 40 JIAB CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O 9427078 ABJNLEWMCXRXCQ-OQLLNIDSSA-N 468.678 4.046 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccccc1-c1ccccc1 9503692 UPIWBQFBXJDGSW-INIZCTEOSA-N 463.538 4.496 0 40 JIAB O=S1(=O)CC[C@H](c2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)C1 9604401 DUSGKARZGLXKRB-KRWDZBQOSA-N 452.561 4.117 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1 9640755 CIWXORPJEXSUTQ-HSZRJFAPSA-N 483.590 4.046 0 40 JIAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1 9712022 UTBISVKQLCJLQG-UHFFFAOYSA-N 465.970 4.460 0 40 JIAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 9959275 XYXPGERRORZOKH-UHFFFAOYSA-N 468.619 4.120 0 40 JIAB COc1ccc(N2C(=O)N[C@@H](c3c(F)cccc3F)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10353724 XNFBLACIPBTJOT-OAQYLSRUSA-N 454.433 4.453 0 40 JIAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1 10433709 NHQNNUIMAWCMNL-KRWDZBQOSA-N 477.995 4.074 0 40 JIAB Cc1nc(COc2cccc(C(=O)OCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c2)cs1 11353372 LXGIDJSAZKRKKK-UHFFFAOYSA-N 493.585 4.065 0 40 JIAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)s1 11726564 YAMHZXHRSBBDQG-GFCCVEGCSA-N 491.689 4.023 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc(Cl)c2)cc1 11757751 AEIYCSILDBEPTR-UHFFFAOYSA-N 466.028 4.116 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 11859543 ZMQQRZMQHIJBJC-VHSZHELXSA-N 492.578 4.074 0 40 JIAB 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CN(Cc1ccccc1F)C(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 226021274 ZMSXNPBPAGHIEO-UHFFFAOYSA-N 478.948 4.468 0 40 JIAB CCOc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 226644319 GVSIFKKHTIDISQ-PMWMKWCKSA-N 452.551 4.258 0 40 JIAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1 257302397 SCUGLVGRORWLQG-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3ccccc3CN3CCOCC3)n2)c1 257321461 WBUDFSOEIBTMLH-MHZLTWQESA-N 456.590 4.185 0 40 JIAB CO[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@@H](OC(C)=O)[C@]12C 257348095 BJSZIYQPTILUHA-PXBZMNFYSA-N 464.599 4.059 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 260710212 DVJIAJTVTFEQHP-OALUTQOASA-N 496.681 4.350 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1 260772455 YJHAMAKEWFAMEK-NIYFSFCBSA-N 494.613 4.400 0 40 JIAB CCCOc1ccc(N(CC(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 260815102 RIZAGXOXCBPLBQ-QFIPXVFZSA-N 474.623 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccccc2)cc1C 408551631 LOJJXPXOWDILFN-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1C 408561414 SFFDQHXIXCLWAE-KRWDZBQOSA-N 456.589 4.460 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2C)C1 408561743 KULAVUYDVRPLHJ-CQSZACIVSA-N 457.379 4.350 0 40 JIAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCC(C)C)c1C 408575142 IZNSZUIFUCVRPH-UHFFFAOYSA-N 485.382 4.115 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccccc3)CC2=O)cc1 408638287 QUGVYSTVLLGRPV-RXVVDRJESA-N 451.519 4.201 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1C 408652648 DQZYRGIXELWMPZ-OIBXWCBGSA-N 474.557 4.250 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 409116888 MLPRLIYFZBZTOO-HXUWFJFHSA-N 479.602 4.357 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 409350955 WNYCPHXMGCCRRB-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB CC(C)[C@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@]32C)C1=O 514287783 YHASRZURXGQWOC-WZMFIHAWSA-N 485.621 4.364 0 40 JIAB biogenic,in-vitro O[C@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCN3CCCCC3)c2)C1 585281375 ZITIUKLLIMZWCQ-MHZLTWQESA-N 489.056 4.237 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)c12 653415322 QRQGOTAZEVJRIJ-VWLOTQADSA-N 495.583 4.364 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3)n2C)cc1 687476 GCBOTTVAZCTURF-UHFFFAOYSA-N 457.987 4.253 0 40 JIAB Cc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c(Br)c1 816772 ULGZKBKSSRLYTD-UHFFFAOYSA-N 459.323 4.405 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 914280 PUBIVEGWHBPLML-UHFFFAOYSA-N 494.569 4.306 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccccc2)c2ccccn2)cc1 922664 ZCBUEWXOZIMOLN-MUUNZHRXSA-N 490.567 4.226 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1ccccc1F 950551 OLTLLXIZQWOCON-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB Cc1ccc(-c2csc3nc(SCC(=O)N4CCOCC4)n(-c4ccccc4)c(=O)c23)cc1 1094878 PMCLDRWTPSXFPK-UHFFFAOYSA-N 477.611 4.374 0 40 JIAB COc1cc2cc([C@H]3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)c(Cl)nc2cc1OC 1250386 XRWKKXSVNSMIBX-LJQANCHMSA-N 467.909 4.448 0 40 JIAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)cc1 2658140 RDPSORBQIKWSJK-DEOSSOPVSA-N 476.404 4.417 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1 2719828 IDIMKXWMKZLGNT-UHFFFAOYSA-N 453.589 4.183 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)Cc3c(Cl)cccc3Cl)[nH]c(=O)c2c1C 3313384 MHHXHGIXLIEJBS-UHFFFAOYSA-N 455.319 4.062 0 40 JIAB COc1ccc(OC)c(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2Cl)c1 3343895 QKYRJNXDZUYUAM-QHCPKHFHSA-N 493.943 4.350 0 40 JIAB CCCn1c(SCC(=O)Nc2cc(C(=O)O)ccc2C)nc2sc3c(c2c1=O)CCC3 3378566 KALVAYLDEONZIZ-UHFFFAOYSA-N 457.577 4.094 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(=O)sc3c2)cc1 3653962 XHIVLIFXQTYQND-UHFFFAOYSA-N 454.529 4.409 0 40 JIAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCc1ccccc1 6193283 QZYALKOUFMPDHU-UHFFFAOYSA-N 450.652 4.363 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 8876250 UGJPRYZJYHYVFF-CAMXOCNWSA-N 465.619 4.053 0 40 JIAB biogenic O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8878876 GGCSCGTVLREJSW-HNNXBMFYSA-N 477.874 4.430 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccccc1C(=O)NC1CC1 8901816 SYYGQTNIQALRPG-UHFFFAOYSA-N 484.585 4.011 0 40 JIAB C[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9204089 IIWHIQQBGRFRHU-FQEVSTJZSA-N 492.649 4.214 0 40 JIAB COCCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccc(C)cc1 9216323 UBWIVWCSMUKVKT-QJOMJCCJSA-N 486.597 4.443 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2OC)cc1 9238047 IBHQVRCXSTVEGE-FCHUYYIVSA-N 473.558 4.360 0 40 JIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2)C(=O)NC(N)=O 9284062 YGYOJXKYFJAHBW-RVROTUBLSA-N 467.884 4.254 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSCC(=O)N(C)Cc2ccccc2Br)n1 9367832 VLBXTISLBHYUIH-UHFFFAOYSA-N 487.427 4.160 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9378635 AOANKJAEJRTLQV-UHFFFAOYSA-N 491.569 4.103 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)c1ccccc1I 9413572 CWJZPLCFAXQLDK-AREMUKBSSA-N 497.745 4.145 0 40 JIAB COc1ccc(CCNc2nc(SCC(=O)Nc3cc(C)[nH]n3)nc3ccccc23)cc1OC 9474938 RPPJWMVHIHAZSJ-UHFFFAOYSA-N 478.578 4.064 0 40 JIAB COc1ccccc1CN(C)Cc1nc2c(Br)cc(Br)cc2c(=O)[nH]1 9508956 MEYQKDREDUDAIQ-UHFFFAOYSA-N 467.161 4.089 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)CCn2cccn2)cc1 9513673 QMQSPBGGGHOSBQ-SANMLTNESA-N 482.540 4.356 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC 9609356 FOERDLFVGFABGD-UHFFFAOYSA-N 489.528 4.100 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2)c(C)c1 9763820 IKIKMVSYRUQFDA-UHFFFAOYSA-N 491.657 4.152 0 40 JIAB COc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(-c3ccc(OC)c(F)c3)cs2)cc1 9803111 IFRNRKDWZPCNAM-UHFFFAOYSA-N 471.539 4.152 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NC1CCCCC1 9831502 AUSPQBOKGAZLQA-UHFFFAOYSA-N 463.969 4.127 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)ccc2OC)cc1 9882322 QTBBBNBWOFWVOU-UHFFFAOYSA-N 496.585 4.416 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)n1Cc1ccccc1)N(C)C 9988516 YPNVRSSXZLLCSK-FQEVSTJZSA-N 495.605 4.001 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1O 10353103 GTCIKRLMAFEIDA-OAQYLSRUSA-N 450.520 4.046 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCC 10587716 BDUXHGJTHIOPHZ-QHCPKHFHSA-N 490.556 4.007 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)cs2)cc1OC 11008839 GLQICJFTCKFGSX-UHFFFAOYSA-N 469.538 4.131 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)CC1=O 11249605 CPXSCGQJZLHTMV-CYBMUJFWSA-N 462.333 4.120 0 40 JIAB Cc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(Cl)cc1 12437614 MOVYSHNOVBVKNQ-RWEWTDSWSA-N 467.934 4.441 0 40 JIAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)COc3ccccc3F)n2)cc1OC 12442283 FVDVQRVEZCBEQZ-UHFFFAOYSA-N 468.510 4.478 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)ccc2N1 12558365 FHMPKEXESYMDBS-UHFFFAOYSA-N 470.510 4.133 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc(F)c(F)c1 12560996 APCFWWZRGFZFTK-UHFFFAOYSA-N 460.458 4.179 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 12713605 NHRJBKNURVPVNU-RUZDIDTESA-N 473.552 4.255 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1 12780705 HEYGQHUZKMCCOH-UHFFFAOYSA-N 480.634 4.268 0 40 JIAB CC(C)CCOc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1 12900584 JVGHFEXUZVLLOO-UHFFFAOYSA-N 494.661 4.246 0 40 JIAB COc1cccc(CN(C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1OC 12924487 HVXKMACBTJUJKB-UHFFFAOYSA-N 454.596 4.200 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccccc2Br)cc1)S(=O)(=O)c1cccs1 12993324 UUWFSYRKNFODAN-UHFFFAOYSA-N 481.393 4.353 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1 13037729 JKXXCUQZDVJWCJ-SFHVURJKSA-N 486.663 4.145 0 40 JIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 13038306 BBJBYQMRHMHJAE-UHFFFAOYSA-N 498.431 4.066 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064630 GOWTZPZJFOBFOU-UPVQGACJSA-N 464.614 4.206 0 40 JIAB COc1ccc([C@@H](CNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)N2CCCC2)cc1 13115270 BZTCINFOEVYXQS-HSZRJFAPSA-N 488.613 4.087 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 13506202 ZJABAIMKJBBWRX-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506589 NMWCDGRGXHQJOQ-RUZDIDTESA-N 495.526 4.117 0 40 JIAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 13688480 NFWDEIMNPRSFBL-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB O=C(OCc1nc2ccccc2c(=O)n1Cc1ccco1)C1CCN(c2nc3ccccc3o2)CC1 14147739 SNQGGFRZEFIZIS-UHFFFAOYSA-N 484.512 4.139 0 40 JIAB O=C(COc1ccc(C2CCCCC2)cc1)NC(=S)Nc1ccc(CN2CCOCC2)cc1 16401471 GXTYJTQHWKCMCW-UHFFFAOYSA-N 467.635 4.459 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1ccccc1I 16449313 NWFKTIXLVPMUCZ-UHFFFAOYSA-N 451.333 4.018 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(C)=O)c3)nc2O)cc1 17271427 DODGFRZQPGWCEQ-UHFFFAOYSA-N 499.614 4.291 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(C)c3C)s2)NC(=O)N[C@H]1c1ccco1 18248096 ZKYUSCGVUSYRFH-SFHVURJKSA-N 485.591 4.455 0 40 JIAB CC[C@H]1CSC(Nc2ccc(/C(C)=N/NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc2)=N1 18913494 UIRGSOOIHPOGFQ-LWABSXGCSA-N 499.946 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2cccc(Cl)c2)cc1 20012466 WAHCEJZNQAXFSW-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 20012616 BFNMOGNBCCJJAD-NRFANRHFSA-N 466.603 4.380 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 20018641 HUOAHRJKHCUPOX-QHCPKHFHSA-N 470.635 4.413 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 20020287 IJGGZPONOKBOPR-IBGZPJMESA-N 468.575 4.369 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3cccc(Br)c3)cc2)CC1 20021379 BSNLSKWPGQTKDJ-KRWDZBQOSA-N 495.439 4.126 0 40 JIAB CCCOc1ccc(Br)cc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)Nc2nnnn21 20069196 ITEMIGDXVSLFMS-HXUWFJFHSA-N 484.354 4.257 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 20456063 SBOBROXJPXAJCJ-QGZVFWFLSA-N 453.004 4.471 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20458809 UBXBSIGWZKHOCR-UHFFFAOYSA-N 487.025 4.329 0 40 JIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3)CC2)cc1 21123633 GTKWKJPGMBKBEM-UHFFFAOYSA-N 473.573 4.481 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C)cc2C)nc1O 21882740 IHPKULZAZWWATC-UHFFFAOYSA-N 451.552 4.249 0 40 JIAB COc1cc(C(=O)Nc2cc(F)ccc2F)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253810 HJPHHHQEPWREAE-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(C)cc1 22524269 WFQFEGSNADDLLE-ZJSXRUAMSA-N 450.560 4.219 0 40 JIAB Cc1cc(C)c(NC(=O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c(C)c1 22843918 MDPYDPQQGWRJDK-UHFFFAOYSA-N 487.526 4.437 0 40 JIAB COC(=O)C1CCN([C@@H](c2ccc(C)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852370 NQEQCBOIUFRWFY-SFHVURJKSA-N 452.536 4.039 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4cc(-c5ccccc5)on4)CC3)cs2)cc1 23024955 IZTRBVBATTVAKB-UHFFFAOYSA-N 460.559 4.432 0 40 JIAB CCCCn1c(N)c(N(Cc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3)cc2)c(=O)[nH]c1=O 23147455 OKFPRZHLLGNDLD-UHFFFAOYSA-N 497.599 4.378 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1 23485790 RTGSJXCUAHLLBR-DHIUTWEWSA-N 490.069 4.153 0 40 JIAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1CCOc1ccccc1F 23968667 ZXXQDUBDUFUSAB-UHFFFAOYSA-N 471.579 4.237 0 40 JIAB O=C(COc1cccc(Oc2ccccn2)c1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 25479597 FRMAXOUGPJKFDB-UHFFFAOYSA-N 493.585 4.017 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCN(C(=O)CCC(=O)c3ccc(Br)cc3)CC2)c1 25743328 NBCCJDYAKFZLJO-UHFFFAOYSA-N 457.368 4.013 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSC2CCCCC2)cc1C(=O)N1CCCCC1 26116250 KQDDHEUJVYFKIA-UHFFFAOYSA-N 456.699 4.379 0 40 JIAB COc1cc(/C=C/C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26771933 HVOLBQUGFVRMJR-VDJAFGACSA-N 495.572 4.349 0 40 JIAB biogenic COc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1Cl 27750412 HQXXWJIBUJWDMH-HNNXBMFYSA-N 462.782 4.485 0 40 JIAB COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2OC)[C@H]2CCCC[C@@H]2C)c(OC)c1 31468526 XBAKYELYCUDIIP-MBSDFSHPSA-N 499.608 4.179 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)c(C)c1 32736238 LMZBYXQVNOJZEF-UHFFFAOYSA-N 488.613 4.097 0 40 JIAB CCOC(=O)c1c(NC(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)sc(C)c1C 40149926 PNUGFISEUZSWJP-UHFFFAOYSA-N 462.547 4.499 0 40 JIAB O=C(NCc1ccccc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421065 DXSMOVUYURTHAX-UHFFFAOYSA-N 462.550 4.324 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491872 URLVCTBWCOXAJZ-UHFFFAOYSA-N 453.951 4.377 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccc(C)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 57643026 MFKHGOAFQBOGFD-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CNC3(c4ccc(F)cc4)CCC3)C2=O)cc1 62591942 QSJAOWFNWORHSC-UHFFFAOYSA-N 489.547 4.265 0 40 JIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62626937 PXLHETDPPGAUEH-INIZCTEOSA-N 492.428 4.480 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 65150982 BMMAMXCSZIDSJF-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCC(=O)Nc2cc(C)on2)cc1 104367787 ZJZPICJHWCDDCC-VCHYOVAHSA-N 476.514 4.136 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 138672957 NUYDITBABKYVDN-QAPCUYQASA-N 473.367 4.103 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1Cl 139139756 MUHCZKPFIBLEJQ-CQSZACIVSA-N 479.758 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCN3CCCCCC3)c2)cc1 216427629 WFACWUUDSTXHQL-UHFFFAOYSA-N 464.031 4.445 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccccc4C[C@@H]3C)CC2)cc1Cl 222600048 VAOOZKQNCAECNI-INIZCTEOSA-N 462.999 4.117 0 40 JIAB COC(=O)c1cn(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c2ccccc12 222615610 IHQNPPHJINTNMI-UHFFFAOYSA-N 486.615 4.403 0 40 JIAB C[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2 222680250 TZHYDBFTNJAPOG-INIZCTEOSA-N 486.977 4.427 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCCC2 222972750 UQTKZJITEZTSAA-OSPHWJPCSA-N 470.635 4.267 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223263818 GSPJPGAZBHNIJH-AREMUKBSSA-N 460.574 4.370 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223595172 RRNJVNCNPONIJO-BEFAXECRSA-N 469.003 4.088 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223719102 GPLIIKSYLSEBNT-UHFFFAOYSA-N 467.031 4.379 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224114786 WWULPWLXAIBFNR-MRXNPFEDSA-N 461.400 4.332 0 40 JIAB CC(C)Sc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224404940 ZYQWXKKSBFHNBD-UHFFFAOYSA-N 462.637 4.171 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1 224488186 VGRSFNRMDINXOW-SFTDATJTSA-N 494.422 4.342 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224505473 IJQOLLBPIHRFLL-OAQYLSRUSA-N 483.392 4.333 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)c1ccccc1)S(C)(=O)=O 224551712 VLGDMGDPYDSHAU-UHFFFAOYSA-N 450.560 4.411 0 40 JIAB COc1ccc(-c2noc(CN(C)C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)n2)cc1 225590220 YOBUWYRJTFECRK-UHFFFAOYSA-N 472.948 4.408 0 40 JIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(N4CCCC4=O)c(C)c3)n2)cc1 225832041 ULBXYOZGGODZTF-UHFFFAOYSA-N 451.552 4.057 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4cccc(-n5cnnc5)c4)CC3)C[C@@H]21 257242676 IDQUSFCWDRNUAZ-LADGPHEKSA-N 458.562 4.439 0 40 JIAB CCCOc1cc(OC)ccc1-c1ccc(C(=O)N(CCO)CCO)c(CCc2ccccc2)c1 257245709 IQSBBGYGNLASOC-UHFFFAOYSA-N 477.601 4.363 0 40 JIAB O=C(O)COc1ccccc1C(=O)N[C@@H]1CCC[C@@H](Nc2cccc(Oc3ccccc3)c2)[C@@H]1O 257324730 WPXFYNOPQNNGBO-PLXFJCCSSA-N 476.529 4.066 0 40 JIAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@H](Cc2ccc3nccn3c2)C1 257325492 WTDOTGGEQODLOS-JOCHJYFZSA-N 459.521 4.384 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1 260939210 QVFJNBOJSFKYCI-LJQANCHMSA-N 464.587 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1OC 408584872 WBSWAAVBKVKDDQ-QFIPXVFZSA-N 494.613 4.010 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1NC(=O)c1ccccc1F 408596849 SQKLGTBWOBBLEV-UHFFFAOYSA-N 497.592 4.214 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1cccs1 408642460 DXBCRLSJSJJROW-ZIAGYGMSSA-N 463.342 4.246 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408658782 RIVDIFXRQOUVPR-CQSZACIVSA-N 479.758 4.200 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccccc1)C2=O)c1ccccc1 408667420 SWCQMBDMAVLLTB-ROUUACIJSA-N 456.498 4.078 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccccc1Cl 408822849 MNSUHHQWHKRJPE-CVGPFBNFSA-N 497.016 4.239 0 40 JIAB CCOc1cc(/C=C2/NC(=S)NC2=O)c(Br)cc1OCc1ccccc1Cl 408843346 DJQZLPHBNWQRRX-VIZOYTHASA-N 467.772 4.425 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409208288 AIIHQBIWTDKJEU-OXFWXOROSA-N 465.890 4.439 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)ccc1OC(C)=O 409351350 VVKLSBCYNRLCHS-CIAFOILYSA-N 468.531 4.302 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 409352344 BZPVOAFTAZGZAJ-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c(OCC)c1 409356126 FMSRNXWQSIMRQS-UDWIEESQSA-N 456.520 4.168 0 40 JIAB Cc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409378009 MMRABDOPWFEKKW-HAHDFKILSA-N 457.555 4.407 0 40 JIAB Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)[C@@H]4CC[C@H](C(F)(F)F)NC4=O)cc3s2)s1 588111630 UGIXMGLXOCJCNU-XHDPSFHLSA-N 482.509 4.314 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561321 FOSIJOLFWMPEML-MHZLTWQESA-N 467.610 4.097 0 40 JIAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCC[C@H]3CCCN(C)C3)ccc21 643584160 VRQDVUAOIGUDTO-JOCHJYFZSA-N 456.675 4.191 0 40 JIAB COc1cccc(N2C(=O)c3ccc(-c4nc5ccc(Br)cc5c(=O)o4)cc3C2=O)c1 707335 YKMIYHDAXOTVNP-UHFFFAOYSA-N 477.270 4.427 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 909914 RPUPHTSHPFQISZ-HHHXNRCGSA-N 492.583 4.340 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C 915044 WMENLBFWKFAWDP-IBGZPJMESA-N 460.983 4.168 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2nc(-c3ccccc3)cs2)C1)c1ccc(Br)cc1 993348 BJXLFWRUOPJXMC-INIZCTEOSA-N 485.359 4.352 0 40 JIAB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2291608 HSYVZLGFEUIMKM-CYBMUJFWSA-N 456.333 4.372 0 40 JIAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c1 2691711 NVBTWPNVWKUKJZ-UHFFFAOYSA-N 468.481 4.060 0 40 JIAB O=C(COC(=O)CSCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)Nc1ccc(F)cc1 3424852 SKSUFONHJNVVLU-UHFFFAOYSA-N 483.546 4.206 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 8897179 OHAIDEUYPZKUKB-UHFFFAOYSA-N 486.641 4.390 0 40 JIAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)c1 9099322 RHYJNNKYBMXVNA-UHFFFAOYSA-N 476.630 4.245 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 9168524 FMAZDFSLSSCABX-UHFFFAOYSA-N 458.580 4.089 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1S(=O)(=O)N1CCCC1 9227555 QCUOWORHSMLKNI-UHFFFAOYSA-N 457.777 4.448 0 40 JIAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1 9337265 VJNAEGKJSMHMCA-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB CCCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC 9409298 NJHAJCMQRFEAJM-VWLOTQADSA-N 465.550 4.288 0 40 JIAB CC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 9494996 MEPYWDMIBDHGBT-LJQANCHMSA-N 456.608 4.117 0 40 JIAB Cc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)o2)cc1 9639334 HVNMYZSCXFCTEL-KRWDZBQOSA-N 455.536 4.138 0 40 JIAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3sc(-c4ccccc4)nc3C)n2)cc1 9844390 GDBKTBDAFFGACL-UHFFFAOYSA-N 460.559 4.171 0 40 JIAB CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)n2)cc1 9844797 JJBQFARAWCOHSR-UHFFFAOYSA-N 491.569 4.080 0 40 JIAB Nc1c(C(=O)NCc2ccc(Cl)cc2Cl)nnn1Cc1ccc(Br)cc1F 9938864 PHPORKABZVWKQY-UHFFFAOYSA-N 473.133 4.047 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2S(=O)(=O)c2ccccc2)cc1 9971534 JCWBBBMQBFIWGY-UHFFFAOYSA-N 465.556 4.207 0 40 JIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10337423 IUVNBEBORXUKTD-UHFFFAOYSA-N 463.531 4.128 0 40 JIAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1 11440861 LCECGJBNSJTJKP-DKERFCRFSA-N 455.599 4.140 0 40 JIAB COCCOc1ccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)cc1 12137595 IRAXBMPROWVROA-UHFFFAOYSA-N 466.559 4.296 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC 12547817 DUYJOYCAOQKWTI-UHFFFAOYSA-N 458.312 4.073 0 40 JIAB COc1ccc2cc(C(=O)N(C)CC(=O)Nc3ccc(Br)cc3C)c(C)nc2c1 12552739 ZTPPLELAHCJGNS-UHFFFAOYSA-N 456.340 4.333 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)CC2)cc1 12553081 XOZHREQZWVIALE-HSZRJFAPSA-N 452.551 4.068 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c12 12566858 KYNSCAZVCJFPLX-BCHFMIIMSA-N 462.557 4.412 0 40 JIAB COc1cccc([C@H](CNC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)N2CCCC2)c1 12773432 QEAFKRYNLVTQQH-DEOSSOPVSA-N 475.618 4.425 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)ccc2Cl)C1 12800185 MNSJOCBQEFCLFC-IBGZPJMESA-N 490.069 4.155 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)[nH]c(=O)c12 12801527 FJYBNCUQBDJWIZ-AWEZNQCLSA-N 487.647 4.404 0 40 JIAB Cc1ccc([C@H](NC(=O)CNC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c2ccccc2)cc1C 12806634 SEBFVBHGRHYLPG-RUZDIDTESA-N 498.410 4.362 0 40 JIAB COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N[C@H](C)c4ccccc4)c3)cc(=O)oc2c1 13016190 VKBUDYDINIFALX-QGZVFWFLSA-N 493.537 4.198 0 40 JIAB O=C(c1cc(N2CCCC2)c2nc3sc4c(c3c(=O)n2c1)CCCC4)c1cc(F)ccc1O 13129317 IRBRIDHQRYWRBX-UHFFFAOYSA-N 463.534 4.464 0 40 JIAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)cc(OCC)c1OCC 13138329 AQUYKZKXAQDDJV-UHFFFAOYSA-N 478.611 4.474 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501197 XLUPRGAQGUODCC-NRFANRHFSA-N 464.570 4.254 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506751 VNXYCHFKMQKMMY-HSZRJFAPSA-N 483.565 4.039 0 40 JIAB Cc1oc2cc(OCCN3CCC(C(N)=O)CC3)ccc2c(=O)c1-c1ccc(Br)cc1 13624933 GINCWOBDYKTISU-UHFFFAOYSA-N 485.378 4.107 0 40 JIAB biogenic Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1C 14271608 BPSHWWWSLGJJLH-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1)C(=O)NCCC1=CCCCC1 15088509 IPOXZLLIWHZLHZ-HBMCJLEFSA-N 470.610 4.407 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCc3nc4ccccc4nc3O)cc2)cc1 16292074 OEWNGLXAMXWJKT-UHFFFAOYSA-N 470.481 4.222 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)NC(=O)NC(C)C)nc3sc4c(c3c2=O)CCC4)c(C)c1 16772569 XLTONJMGEVCKLG-OAHLLOKOSA-N 484.647 4.268 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 17051437 CNXXGLRRDJNKRV-HXUWFJFHSA-N 490.585 4.336 0 40 JIAB CCOc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1 17308067 DKDGFHGWXXQELI-UHFFFAOYSA-N 497.559 4.343 0 40 JIAB Cc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2cc3ccccc3oc2=O)cc1 19898596 HIFUOMKWQZPQFK-QFIPXVFZSA-N 467.481 4.098 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)c(C)c1 20004303 VHIWQOYYVWVVLR-XUZZJYLKSA-N 450.604 4.379 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 20006980 KSAZKPYSJCEUKM-FQEVSTJZSA-N 458.967 4.185 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1C 20009190 BYKJFNATHLHGHZ-WZONZLPQSA-N 487.021 4.424 0 40 JIAB Cc1ccc(-c2c(C)sc3nc(CN[C@H](CN4CCOCC4)c4ccccc4)[nH]c(=O)c23)cc1 22788908 WBUASYBHEXARAK-JOCHJYFZSA-N 474.630 4.432 0 40 JIAB C[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)N1CCc2ccccc21 23417921 BNPADOPBNWLTDO-LJQANCHMSA-N 452.514 4.128 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccccc3)o2)cc1 27755429 YFXBGKAKTNERBM-JTAQYXEDSA-N 472.419 4.253 0 40 JIAB O=C(CSc1nnc(CN2CCCC2)n1Cc1ccccc1)Nc1cccc2ncccc12 29120126 LDPQBAPPKYZJNG-UHFFFAOYSA-N 458.591 4.201 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCC(C)CC3)cc2Cl)cc1 30853189 RZDCLOOXGDGHIG-UHFFFAOYSA-N 464.031 4.301 0 40 JIAB Cc1ccc2oc(C(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)cc(=O)c2c1 32738157 WNPOZORYTFYAMO-UHFFFAOYSA-N 456.454 4.012 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(CN2CCC(C)CC2)cc1 32769720 GCUGCYMHJPNDPX-XMMPIXPASA-N 453.652 4.086 0 40 JIAB COc1ccc(OC)c(CN2CCN(C(=O)CSc3ccc(Br)cc3C)CC2)c1 33024173 RVEPRDGVRXWGTE-UHFFFAOYSA-N 479.440 4.211 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)cc(C)c2c1 33087763 NQYGQBFWNACLFS-UHFFFAOYSA-N 487.603 4.033 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(Cl)c3C)nc(O)c2C1 33331795 ANEQLTSZJFBXJY-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB CC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1 33686104 IDAAVYAPFQYKCT-LOSJGSFVSA-N 457.530 4.458 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33793807 PLGUYHQVNMUGBC-CYBMUJFWSA-N 491.976 4.321 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C 34888690 KXKSQYBBXBZFEI-ZDUSSCGKSA-N 461.950 4.138 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)cc1C 36128051 PYDFTZNRSVPBCG-NHCUHLMSSA-N 458.624 4.207 0 40 JIAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(F)cc4)ccc32)c1-c1ccc(Cl)cc1 40397881 NRXOCDSSXAFIBX-UHFFFAOYSA-N 477.883 4.034 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 44885712 WPVNOSLAQZJUBQ-UHFFFAOYSA-N 450.894 4.130 0 40 JIAB COC(=O)c1cc(NC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c(F)cc1F 45886767 ITGIVHVNIKQOOD-UHFFFAOYSA-N 458.421 4.452 0 40 JIAB O=C(NC1CCCCC1)[C@H]1CCCN(C(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)C1 58102028 ZABRIPAUDAYNCH-SFHVURJKSA-N 481.058 4.114 0 40 JIAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3SC[C@H](O)c3ccccc3)ccc2N1 58137855 AKMPCEBKDZQETR-NRFANRHFSA-N 454.573 4.198 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C2CC2)cc1 64370084 YZDPUAWVJNZBNW-UHFFFAOYSA-N 452.565 4.211 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NCc2cccc(C(F)(F)F)c2)cc(OCC)c1OCC 67197579 NWSAAQRQPQIIRA-UHFFFAOYSA-N 469.456 4.375 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1Cl 67208010 TUDAKIRJKAQNFB-UHFFFAOYSA-N 482.880 4.243 0 40 JIAB Cc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)c(Cl)c1 67225734 VWXAWVFSTUMWOR-UHFFFAOYSA-N 453.955 4.090 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1 67289299 ZPEBSJLXZRRCAN-UHFFFAOYSA-N 493.317 4.169 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccc(Cl)cc1 67292039 PZFFZMAPQVBLHS-UHFFFAOYSA-N 487.943 4.122 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N[C@H]2CCc3ccccc32)nc2ccsc2c1=O 67689845 VZYDEELOKSOYAE-IBGZPJMESA-N 477.611 4.411 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cnccn2)cc1 89439045 USYIXXXAHVKWCJ-RUZDIDTESA-N 466.497 4.173 0 40 JIAB CC(C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 89893490 AXDJVXKQVHFTIW-UHFFFAOYSA-N 457.379 4.390 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CC4)S1 96116948 WOFHKDCQIHBCFI-OXJNMPFZSA-N 450.564 4.064 0 40 JIAB O=C(O)/C(=C/c1ccc(-c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)s1 96766890 ZWJWNRPDXFJKQT-CAPFRKAQSA-N 455.557 4.061 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(Cc5ccc(F)cc5)cc4)CC3)C2=O)cc1 100183252 DBNNQOUEMKQMBA-MHZLTWQESA-N 487.575 4.269 0 40 JIAB O=C1CCC(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2 100909411 ZWIJRBGQQSJDDK-QGZVFWFLSA-N 484.741 4.403 0 40 JIAB CC(C)(C)OC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Br)cc1 101660681 XYXFTTCWUASWPB-DWKCODDLSA-N 483.399 4.172 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102724325 MCLUSCOJDLOQOY-BHDDXSALSA-N 450.878 4.105 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)N1CCCC1 106698506 UDABYPLSTIJKHR-HMAPJEAMSA-N 484.549 4.462 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)c1 216280782 IFUPIFQFOUTIFZ-UHFFFAOYSA-N 452.576 4.159 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222588410 RGLDSKUSDMEONG-UHFFFAOYSA-N 492.553 4.281 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 223319625 LQDFEZOGIJSFFU-UHFFFAOYSA-N 465.575 4.480 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 223365325 OZKNHVNNEUNDKN-SANMLTNESA-N 478.614 4.393 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)c(C)c1 223917326 OCTCZUORXUPAET-GOSISDBHSA-N 461.400 4.388 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224654030 XHGKJACRVSBDJG-UHFFFAOYSA-N 454.567 4.381 0 40 JIAB COc1cccc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)c1 224759384 BGGLHFBXWZJRHC-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1C 225261175 PVFMMPPKIVDCIL-FTJBHMTQSA-N 498.612 4.338 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(C)c(Br)c(C)c1 225400937 VSELUTHVSWTAHQ-HNNXBMFYSA-N 467.791 4.261 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 225850081 RNRASJSKGZFUIR-SFHVURJKSA-N 478.570 4.184 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(F)cc2)O3)c1 257305007 SOBPOLJOCDOIMV-GDLZYMKVSA-N 491.559 4.469 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 260822936 CWEPFKKICGCDKP-ZWKOTPCHSA-N 450.560 4.326 0 40 JIAB C[C@H]1CN1P1(N2C[C@H]2C)=NP(N2C[C@@H]2C)(N2C[C@H]2C)=NP(N2C[C@@H]2C)(N2C[C@H]2C)=N1 263632976 NGZPBOGBIKWFQY-HZSUOTGPSA-N 471.471 4.063 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccc(Br)cc1 408536086 YAMFFXGVKCWPEP-UHFFFAOYSA-N 487.803 4.295 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 408548435 RPHCDFZGYGJLDJ-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408552943 SPFZTBNTTCCWIT-UHFFFAOYSA-N 496.585 4.010 0 40 JIAB COc1cc(C=O)ccc1OCC(=O)Nc1ccc(I)cc1C(C)C 408599899 NXUXYGXYUMARCD-UHFFFAOYSA-N 453.276 4.253 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408649139 KLMLTKARCZSGKM-DHNNRRLOSA-N 464.949 4.228 0 40 JIAB O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408659236 KHQVMMVFLAKPGI-HNNXBMFYSA-N 460.873 4.099 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408672051 VAFAQVYCWRPORZ-GOSISDBHSA-N 454.482 4.063 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3OC)c(C)c2)cc1 408675065 QIRRMHRLWCZPBU-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 409060541 UIZJULOWWIFGGW-CCFRHWNESA-O 462.957 4.063 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(C)c(Cl)c2)c1=S 409157201 HYGYABBLURYJDZ-UHFFFAOYSA-N 457.987 4.273 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409164900 PJCXROOOBJICST-IPZKOZABSA-N 454.504 4.268 0 40 JIAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409206566 XCEBAPGRDOIYQH-VXLYETTFSA-N 474.922 4.185 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409210092 ICSLEZXFRJVKCG-HYARGMPZSA-N 484.574 4.402 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C 409347289 NWNSYUCDCZHRTR-BPAFIMBUSA-N 478.062 4.383 0 40 JIAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)Nc2ccc(Cl)cc2)C(=O)N(C)C1=O 409370256 NQNYPBUSEIFJLT-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1S(=O)(=O)Nc1ccccc1 409410831 QWGGQRGECWRESB-UHFFFAOYSA-N 463.559 4.284 0 40 JIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)CC2)c1 585272085 FOQJKVDBESBXGZ-AREMUKBSSA-N 459.030 4.382 0 40 JIAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)Nc1ccccc1 1775964234 XXOPNFYXOGEZJT-KRWDZBQOSA-N 475.427 4.154 0 40 JIAB biogenic,in-vitro COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 878534 CIFRQUZDEBTXEH-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)Nc1ccccc1C(F)(F)F 894269 BDKWOIQRTHBFJS-CQSZACIVSA-N 463.481 4.325 0 40 JIAB COc1ccc(-n2c(SCC(=O)O)nnc2-c2ccc(NC(=O)c3ccccc3)cc2)cc1 906892 FPPFZYHYHQWZEL-UHFFFAOYSA-N 460.515 4.372 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 922756 SAIFMQYLTBPUBZ-QFIPXVFZSA-N 492.638 4.257 0 40 JIAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)N32)cc1 2149466 VTLYJQOBPFOPKG-ILBGXUMGSA-N 481.508 4.446 0 40 JIAB biogenic COc1ccccc1CNC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2350141 JZASRBLNJRCRBI-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(Cc3ccc(F)cc3)c2cc1OC 2691124 FJCIHGNLPORFKI-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB COc1ccc(CCNC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 2770605 ZSVUBYCTAMJSIO-UHFFFAOYSA-N 452.461 4.324 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 3204885 KYFKQZNEEJFJHH-UHFFFAOYSA-N 469.588 4.376 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2sc3c(c2c1=O)CCCC3 3283697 PSCJTZNCHAYHLS-UHFFFAOYSA-N 495.573 4.315 0 40 JIAB CCN(CC)CCNC(=O)c1ccc(NC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 3448908 DFCXYORPPOETEN-UHFFFAOYSA-N 471.964 4.297 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)cc2OC)ccc1C 3606872 IQGXGOQFPAPENW-UHFFFAOYSA-N 454.548 4.480 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6195201 BQQAVQYGGNBYAK-UHFFFAOYSA-N 494.569 4.306 0 40 JIAB COc1ccccc1N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)CC1 8594758 FCEOXSSYUQKRSR-UHFFFAOYSA-N 478.556 4.152 0 40 JIAB CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccccc3)n(C)n2)cc1 8635356 ONDMBVBURRQCDH-ZTCOLXNVSA-N 474.678 4.318 0 40 JIAB biogenic,in-vitro Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c(C)c12 8877683 UDQGCWHYYSNTFK-GOSISDBHSA-N 467.905 4.472 0 40 JIAB biogenic CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2cncc(Br)c2)CC1 8904423 HZBAKEGZIMPIHO-UHFFFAOYSA-N 465.779 4.054 0 40 JIAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccc2ccccc2c1)N1CCCC1 9289613 PLADTLWPKNOKBY-UHFFFAOYSA-N 451.573 4.141 0 40 JIAB CCOc1ccccc1[C@H]1CC(c2ccc(NS(=O)(=O)CC)cc2)=NN1C(=O)c1ccco1 9382188 KGGNQGJFMJLDGH-OAQYLSRUSA-N 467.547 4.431 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12 9427572 GFQRSAFQJKAGNY-GJZGRUSLSA-N 489.619 4.232 0 40 JIAB Cc1ccn2c(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)c(-c3cccs3)nc2c1 9468560 FMHZZPILRLBNIG-UHFFFAOYSA-N 454.577 4.084 0 40 JIAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccncc2)cc1 9632756 QIUNZEUBTPRPPK-UHFFFAOYSA-N 473.558 4.394 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 9664223 HNYBTSVLSBSXBA-UHFFFAOYSA-N 480.464 4.239 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@H](C)c3ccc(S(C)(=O)=O)cc3)cc12 9683332 IXSABPVROQSLJK-CQSZACIVSA-N 471.579 4.488 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-n2c(C)nc3ccccc3c2=O)cc1 9707417 DMSMHTUMNKSBFW-UHFFFAOYSA-N 455.923 4.157 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3coc(-c4cccs4)n3)C2=O)cc1 9836692 WWFJQEMWDAHJJC-UHFFFAOYSA-N 475.526 4.416 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(C)nc3ccccc3c2=O)cc1 9865119 ZWLYNUKXLYOLJC-VWLOTQADSA-N 452.514 4.091 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1=O 9882405 SUMITDBMDJRIEN-REWPJTCUSA-N 455.558 4.207 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)ccc1N1CCOCC1 9892709 RJFRNNPWZIHYOO-UHFFFAOYSA-N 453.322 4.268 0 40 JIAB O=C(CNC(=O)C(c1ccccc1)c1ccccc1)NCC(=O)OC(c1ccccc1)c1ccccc1 10040421 KBNOATSTMQLOKS-UHFFFAOYSA-N 492.575 4.384 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(C)Cc1cnn(Cc2ccccc2)c1 10305016 FTCOWBMUGDACEW-UHFFFAOYSA-N 452.562 4.335 0 40 JIAB COc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)nc12 10381546 ABFJTFHJEVPWLS-UHFFFAOYSA-N 450.520 4.010 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2)CC1=O 10462094 QSKCCEJFZCLVMN-INIZCTEOSA-N 473.957 4.197 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccccc3Cc3nc4ccccc4s3)nnc12 10611623 OAHNZZLGVBYHTM-UHFFFAOYSA-N 481.537 4.139 0 40 JIAB COc1ccc(CC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1 10716749 JFYJRYRQSZBDMA-NRFANRHFSA-N 452.894 4.405 0 40 JIAB C[C@H](c1ccccc1)N1C(=O)N[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C1=O 12401893 MVIPKBONDNRANB-MLCYQJTMSA-N 460.239 4.295 0 40 JIAB COC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F 12402674 APLMTXGILAUFRG-QFIPXVFZSA-N 458.521 4.386 0 40 JIAB CCCCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 13110094 XSNPPMPBTVQFNU-WYMLVPIESA-N 463.534 4.029 0 40 JIAB COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@@H]1NC(=O)c1ccccc1 13123245 RJBCZQQZWFPJEV-DNQXCXABSA-N 452.514 4.072 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2)cc1 13128621 JAUJLZQVQIEEPA-MOPGFXCFSA-N 499.658 4.112 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506086 ODXWQXVPJRRTEO-DEOSSOPVSA-N 479.602 4.467 0 40 JIAB COc1cccc(-c2cc3nc4c(c(N5CCN(Cc6ccc7c(c6)OCO7)CC5)n3n2)CCCC4)c1 13562835 TZWSEGAYFKEHCX-UHFFFAOYSA-N 497.599 4.335 0 40 JIAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1S[C@H](C)c1nc2ccccc2c(=O)[nH]1 13570016 FFPFHMPRYVSSIK-CQSZACIVSA-N 466.542 4.018 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 13618922 KHONFLZAOMSTQJ-BJESRGMDSA-N 489.453 4.467 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CSc1cccc2cccc(Cl)c12 14083363 ZFOYFONAGIZERS-SFHVURJKSA-N 492.066 4.417 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccccc1C(=O)Nc1ccc(Cl)cc1)n2CC 14094853 XEEDPEHESIIGJC-UHFFFAOYSA-N 494.983 4.224 0 40 JIAB COc1ccc(CN(C(=O)Cn2cc(Br)ccc2=O)[C@H](C)Cc2cccs2)cc1 14124164 JLOULDBZAMUMSX-MRXNPFEDSA-N 475.408 4.341 0 40 JIAB CCN(CC)CCn1c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc21 14651291 SNUSGJNMYDYWCJ-UHFFFAOYSA-N 465.573 4.008 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 16015015 BFAUKCMPTOTWMG-UHFFFAOYSA-N 484.643 4.386 0 40 JIAB C[C@H]1COC[C@H](C)N1c1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(C(F)(F)F)c2)n1 16609674 XZRGLBCXRJAJDU-HOTGVXAUSA-N 481.482 4.419 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3C)CC2=O)cc1 16902915 JDMOMCPIFIUWIK-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)CC1 17333541 SRNWKNNZSYJNQS-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19940695 HGQGCHUPJCHBRQ-MHZLTWQESA-N 497.647 4.494 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1Cc1ccccc1 19941537 ILJWGAFJHLYVPV-AREMUKBSSA-N 464.573 4.483 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1C 20009133 VCBWHOJWERCICN-OFVILXPXSA-N 480.630 4.031 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccc(F)cc1 20574226 HMEMGVRIMCNSNP-DEOSSOPVSA-N 483.471 4.022 0 40 JIAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@@H](c1ccco1)N(C)C 21309245 WRYCUFKRUXWDCT-YJBOKZPZSA-N 482.631 4.285 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc5c(c4)OCO5)[nH]c(=O)c23)C1 21882572 DMJIRDWIVYHWDX-OAHLLOKOSA-N 467.591 4.113 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22278068 MCXWWWMWVVGPRG-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(-c2nc(CN3CCN(Cn4ncn(-c5ccccc5)c4=S)CC3)cs2)cc1 22924292 GORPXDWGCBSHGK-UHFFFAOYSA-N 478.647 4.311 0 40 JIAB C[C@@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)[C@H](c1ccccc1)N1CCOCC1 23934883 DDEVCDRFHOKTFL-FQRUVTKNSA-N 478.662 4.054 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2ccccc2F)n1 27795015 KJFHQWFYFDGOFG-UHFFFAOYSA-N 484.509 4.054 0 40 JIAB COC(=O)c1ccc(CN(C)C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc1 30207357 QPUOPJWCCNSYPV-UHFFFAOYSA-N 473.451 4.136 0 40 JIAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)[C@H]1CCCN(C(=O)c2ccoc2)C1 30620994 GLQIFUKLCRPYGJ-INIZCTEOSA-N 457.324 4.471 0 40 JIAB COC(=O)c1ccc(COc2ccc(/C=C3/C(=O)N(CCC(=O)O)C(=O)c4ccccc43)cc2)cc1 32743417 WURCDLIWJFDEFD-LFVJCYFKSA-N 485.492 4.050 0 40 JIAB O=C(CSc1nnnn1Cc1ccco1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 32879669 LFCVCZMCDDDRFX-GOSISDBHSA-N 474.502 4.124 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1Cl 33525357 XENCGTUWBWUJHW-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB CC(=O)Nc1ccc(NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@H]2C(C)C)cn1 35442764 SVPQQCZWOZQQLW-ZJOUEHCJSA-N 463.586 4.333 0 40 JIAB biogenic,in-vitro COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 36370312 GZNGDMJKPPWYSD-CPJSRVTESA-N 485.675 4.295 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 44886608 QGRLVHXKNIMVMY-LJQANCHMSA-N 468.575 4.301 0 40 JIAB O=C(c1cccc(Cl)c1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 44974717 TYQNBOIYLVHKOX-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CCCN(C)C)Cc2ccc(Cl)c(Cl)c2)c1 48309236 DVLUHMWMOMGYBY-UHFFFAOYSA-N 461.411 4.153 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)cc1 57317201 HCFGKIOEYTZKAV-UHFFFAOYSA-N 473.573 4.238 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)CC 57594640 GCDLYLUHFNWILO-QHCPKHFHSA-N 460.582 4.280 0 40 JIAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1ccc(Cn3cncn3)cc1)C(=O)OC2 62001327 FAXGAQCDIOHDHB-YAXRCOADSA-N 490.560 4.230 0 40 JIAB biogenic CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1cc(C)c(Br)cc1C 64837183 IYCRBIFUMGSEIG-UHFFFAOYSA-N 462.369 4.179 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64986008 MSJHTMURPXTFDA-DEOSSOPVSA-N 450.560 4.461 0 40 JIAB Cc1nc2c3ccc(Br)cc3nn2c(C)c1CCC(=O)NCCc1nccs1 95479595 YZVJXUAHDPADEB-UHFFFAOYSA-N 458.385 4.010 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 107818219 ZBFHWPIWTJOTKC-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 113937456 QEASFLVSPIGJSD-SFHVURJKSA-N 486.565 4.306 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 223284167 FNWGZMHXLCFOPK-UHFFFAOYSA-N 499.039 4.146 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1NC(C)=O 223421643 FLUOSVAUOJWWDB-UHFFFAOYSA-N 469.588 4.098 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 223518374 DQUDLBRQXBPAOG-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccccc2Cl)cc1 223562567 RFIHEDHCGKGIKB-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223656197 FPTZQWFNYRJPGM-LLVKDONJSA-N 469.312 4.483 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 224009102 SFFFHDUVRIHGKR-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1Cl 224181675 LBQLUPPSAFHCIR-GOSISDBHSA-N 485.433 4.039 0 40 JIAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCCC2)cc1 224752049 BYJVFTZFQPPWTA-OAQYLSRUSA-N 489.616 4.237 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 225229575 ARTPAYZFPBZISR-INIZCTEOSA-N 465.363 4.301 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C1CC1 225388452 WVUHKJUVMVKBDH-PKTZIBPZSA-N 481.647 4.383 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccc(C)cc2)cc1 225687254 ASYQXILBBCDEHC-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB CN(C(=O)c1cc(F)ccc1F)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257261375 LHAIYPJSRVGPJB-UFKDVXEVSA-N 459.533 4.034 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CO2)O1 257342286 ZNZDGFPAPDDFRW-CNNODRBYSA-N 455.517 4.425 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1OC 260850878 SMVCJVIABKEXCX-IBGZPJMESA-N 482.602 4.204 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)Oc3ccccc32)cc1 260917508 DRZUSWRXCBZKTH-IBVKSMDESA-N 494.613 4.454 0 40 JIAB O=C(NCCOc1ccccc1)c1c2ccccc2c2n1CCCN(Cc1ccccc1)C2=O 306144269 ZATILLMKXBRVQB-UHFFFAOYSA-N 453.542 4.496 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 408648434 YAZOMCHPPYCBSZ-QGZVFWFLSA-N 458.942 4.008 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]21 408668514 VATSFHSHQAJKOK-UNFFWIPXSA-N 498.457 4.203 0 40 JIAB Cc1ccc(CSCCNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 408703997 IBDPHIYKKGOHFQ-UHFFFAOYSA-N 454.617 4.487 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCSc3ccccc3)cc2)S(C)(=O)=O)cc1 409029015 XDNMTIRQMVNLSB-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccc(Cl)c(C(F)(F)F)c1 409140631 HCEWTZCSDGYYQM-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)c1cccc(C)c1 409196150 XGNRZAYDEWGSSM-YBFXNURJSA-N 457.438 4.296 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)o1 409340803 AYKPNGLOPSDJRK-NDENLUEZSA-N 468.531 4.248 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)N(C3CCCCC3)C3CCCCC3)n2C)cc1 409358108 JXJAQHNIMCZVAR-UHFFFAOYSA-N 499.681 4.340 0 40 JIAB CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](C(=O)O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1535632378 SAIKAHAZYIMZNS-ZWKOTPCHSA-N 480.561 4.483 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3csc(C)n3)CC2)C1=O 2037884799 DZOKNGVQYDHVDZ-UHFFFAOYSA-N 469.651 4.257 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 913548 MRZAWGYJSLTDGY-UHFFFAOYSA-N 494.544 4.138 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccc(Br)cc1 2263579 VBMAZSUFIOOMJW-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)Nc1ccc(Cl)cc1F 3232280 VEWFKIFSCILVJJ-UHFFFAOYSA-N 498.866 4.354 0 40 JIAB Cc1cccc(C)c1-n1c(SCc2ccccn2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 8747142 MYZFVOLRTUDITN-UHFFFAOYSA-N 479.631 4.489 0 40 JIAB CCCOc1ccc([C@@H]2CN3C(=O)CN(CCC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 8789166 LDLLQQPQLQFWIF-MMTVBGGISA-N 475.589 4.407 0 40 JIAB biogenic Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@@H](c1cccs1)OCC3 8992577 HXNLMFRKJZYOFJ-LJQANCHMSA-N 462.358 4.194 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 9058850 XDHHNXATEBSGJO-BUKPSGGLSA-N 457.958 4.086 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O 9119595 UZFOPRNRFYPQLJ-SANMLTNESA-N 457.486 4.390 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C(=O)c3cc(OC)c(OC)c(OC)c3)c3ccccc3)cc2c1 9158489 PAJIGCSTHFHEGI-UHFFFAOYSA-N 474.513 4.410 0 40 JIAB COc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9292388 GZMZHCSKXFQDLW-RPBOFIJWSA-N 453.502 4.211 0 40 JIAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccccc3)c2=O)OCCO4)cc1 9320050 CDDAKBZRRFDPIG-UHFFFAOYSA-N 483.568 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2)cc1 9356068 KYNUECJMXXQSED-FQEVSTJZSA-N 452.576 4.028 0 40 JIAB CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C 9375400 ONTALKDFBTUNQL-VGOFRKELSA-N 480.638 4.417 0 40 JIAB O=c1[nH]c(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12 9494063 KBNGOEJXKREKIB-ZDUSSCGKSA-N 457.606 4.386 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1c(F)cccc1F)n2CC 9561860 MEMXNMMEWPMXIC-UHFFFAOYSA-N 482.578 4.096 0 40 JIAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9579135 FULWCDRHHGIQHO-VIFPVBQESA-N 488.413 4.301 0 40 JIAB COc1ccc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)cc1OC 9588303 BQAMDPKWXLXAHA-UHFFFAOYSA-N 456.549 4.223 0 40 JIAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 9742048 CDXFDHMWUMMZDJ-SFHVURJKSA-N 459.973 4.034 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc2c(c1)OCCO2 9884554 DGQRFTHQZJUVCZ-HSZRJFAPSA-N 480.590 4.049 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 10093692 JEPMNFMGDQGAPC-UHFFFAOYSA-N 461.385 4.009 0 40 JIAB O=C(NC1CCN(C(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)CC1)c1ccccc1 10557969 LXJDKRFTLFJNRZ-UHFFFAOYSA-N 478.618 4.040 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N(Cc1ccccc1)Cc1ccccc1 10755668 STPDRXAGPDCWKV-QFIPXVFZSA-N 454.617 4.378 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1 12471738 DJDRTHJIWHADBF-GGAORHGYSA-N 468.575 4.413 0 40 JIAB O=C(CSc1nnc(CN2CCCC2=O)n1-c1ccccn1)c1ccc2c(c1)-c1ccccc1C2 12608482 JRARVEAENJDOKI-UHFFFAOYSA-N 481.581 4.331 0 40 JIAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1 12645242 DJAVPXBVDUGJGN-LJQANCHMSA-N 460.600 4.020 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@@H](c1cccs1)c1c[nH]c2ccccc12 12690099 GBZZSTZJKDGCEJ-XMSQKQJNSA-N 468.648 4.324 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nc2c1 12765758 DBJYDSCMIXNEQV-VGSWGCGISA-N 495.601 4.098 0 40 JIAB CCOc1ccc(NC(=O)COc2c(Cl)cccc2Cl)cc1S(=O)(=O)N(CC)CC 12786718 PZEICKZZEGLBRP-UHFFFAOYSA-N 475.394 4.440 0 40 JIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)NCC(=O)Nc1ccccc1Br 12821830 HOCOBSHOLAQXQC-UHFFFAOYSA-N 462.731 4.445 0 40 JIAB C[C@]12C(=O)N(CCCCCO)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 12872974 YWFYBHROXOHVSL-IBVKSMDESA-N 465.981 4.015 0 40 JIAB biogenic O=C(CN1CCN(C(=O)/C=C/c2cccc(Cl)c2Cl)CC1)Nc1ccccc1Cl 12987048 BETCHOQKEAPTFO-CMDGGOBGSA-N 452.769 4.443 0 40 JIAB CCc1ccc([C@H](C(=O)NC(C)(C)CC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13032408 CICOOTQHKSLMJV-BKMJKUGQSA-N 491.636 4.047 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c1 13042091 JIHBGAZXGBQMBQ-BJLQDIEVSA-N 480.561 4.242 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCCC3)nnc12 13085737 JUAIMEHRMZUSDW-HDICACEKSA-N 482.654 4.015 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c(C)c1 13506344 XCCOHMYULSCOOD-VWLOTQADSA-N 490.629 4.323 0 40 JIAB COc1cc(C(=O)Nc2ccccc2Oc2ccccc2)c(N(C)S(C)(=O)=O)cc1OC 13582720 SSQBXRWMXVRBLF-UHFFFAOYSA-N 456.520 4.144 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2cccc(Br)c2)cc1 13631990 ZGGZAODYVMCBNY-QGZVFWFLSA-N 465.413 4.211 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1ccccc1OC)C3 13638440 ZIBROJGVWWCARA-QGZVFWFLSA-N 473.529 4.481 0 40 JIAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)c1 14069765 HOIUFQYNHBLWEU-OAHLLOKOSA-N 478.530 4.443 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@H](O)COc1ccc(Br)cc1)NCc1ccccc1 14290346 SEZRRJLBMYAPDZ-FQEVSTJZSA-N 494.389 4.098 0 40 JIAB NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2cccs2)cc1 15356872 WUEHNHBKNJTEEC-UHFFFAOYSA-N 481.437 4.069 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)cc1 16753712 IEPSXCNKUVWGIW-CQSZACIVSA-N 460.939 4.262 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)cc1C 20008800 RDNUOQWHZVZTKC-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014953 KXAMSVLFLHGIQY-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(F)cc1 20107852 ZJZSGKXEDJQLEN-LLVKDONJSA-N 452.857 4.141 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 21797729 MTTGRMJJUYEQNL-GOSISDBHSA-N 477.590 4.479 0 40 JIAB CCc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(N4CCCCC4)c4ccccc4n3)CC2)cc1 22053326 MQQZAFDRTNAEJW-NRFANRHFSA-N 493.677 4.250 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231701 DYNRFFVVZXCCGR-UHFFFAOYSA-N 468.575 4.377 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)cc1 22338452 HCDNQQHPZQXGDL-GOSISDBHSA-N 478.920 4.401 0 40 JIAB C[C@H](NC(=O)C(C)(C)C)C(=O)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 22524963 QRNMCKSZMHLTTP-KBXCAEBGSA-N 450.457 4.479 0 40 JIAB C[C@@H](NC(=O)CCNS(=O)(=O)c1cccc(Br)c1)c1cccc2ccccc12 24063326 QNPZXYTZCXAJMB-OAHLLOKOSA-N 461.381 4.148 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CSc1nnc(-c2ccccc2Cl)n1C 25046134 JBVPOQGSZMLNRB-UHFFFAOYSA-N 481.025 4.406 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)C)cc1C(=O)N1CCCCCC1 26120262 MFWBTOWWIZHCPU-UHFFFAOYSA-N 489.663 4.364 0 40 JIAB CC(C)c1noc(COC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1 29137860 XPBQOQJLZXOTAK-UHFFFAOYSA-N 480.340 4.113 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3ccco3)c3ccc(C)cc3)C2)cc1 29473447 CIHFMRBKCYBJRQ-HXUWFJFHSA-N 468.575 4.231 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3ccncc3)nn1-c1ccccc1Cl)C2 31817979 KDGZFJZWSDXYCO-UHFFFAOYSA-N 460.921 4.439 0 40 JIAB O=C(COC(=O)c1ccc(F)cc1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124860 BPGOXWWZWTXVAH-UHFFFAOYSA-N 466.534 4.492 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640880 PCMLGWYLZZLSTM-MJGOQNOKSA-N 465.438 4.341 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)c3ccc4c(=O)n5c(nc4c3)CCC5)c2cc1Cl 32957479 VTTKWGOPUHVOHH-UHFFFAOYSA-N 450.878 4.022 0 40 JIAB Cc1cc(SCC(=O)Nc2ccccc2C(C)C)nc2ccc(S(=O)(=O)N3CCOCC3)cc12 33087709 DWZIGYRIZPMAFM-UHFFFAOYSA-N 499.658 4.418 0 40 JIAB CCc1nc2nc(-c3ccc(NC(=O)[C@H]4CC(=O)N(c5cccc(F)c5)C4)cc3)cn2nc1CC 35322797 FJHUPKMWXLYPEG-KRWDZBQOSA-N 472.524 4.047 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(-c3ccc(F)cc3)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1 35456532 ZNXUCQBSNPIUOA-UHFFFAOYSA-N 496.586 4.233 0 40 JIAB COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 35904210 VJJOROKROUTNLW-VRKREXBASA-N 470.330 4.325 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 40040456 JEIPIJCDBYEZDU-VQTJNVASSA-N 479.602 4.134 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NCCc1ccc3c(c1)OCCO3)CCCC2)c1cccnc1 40149098 GXOVOHKLAYJGOO-UHFFFAOYSA-N 463.559 4.018 0 40 JIAB Cc1cccc(NC(=O)[C@H]2CCCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)C2)n1 40149187 PVWKMPCBEICXER-KRWDZBQOSA-N 457.003 4.283 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 43710833 WMSURMSSWIEERN-NDBXHCKUSA-N 468.484 4.233 0 40 JIAB COc1ccc(O[C@H]2C(=O)N(Cc3cccc(NC(C)=O)c3)[C@@H]2c2ccc(F)c(F)c2)cc1 48273618 DUAZTYXXPFKEIE-DNQXCXABSA-N 452.457 4.463 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 57140110 DJEIXMPUWMBXGD-NNPDTBDGSA-N 467.953 4.096 0 40 JIAB COC(=O)c1c(CC(=O)Nc2cc(Cl)ccc2Sc2nccn2C)[nH]c(C(C)=O)c1C 58157108 PVRYBIOSBKTSFG-UHFFFAOYSA-N 460.943 4.032 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(-c4ccncc4)n3CC(F)(F)F)ccc21 65562855 NTEOXPPKPIMHHC-ZDUSSCGKSA-N 475.496 4.175 0 40 JIAB CC[C@H](C)n1c(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)nc2cc(C)[nH]c2c1=O 67238985 WOEJRQAABKQTBT-LBPRGKRZSA-N 464.975 4.405 0 40 JIAB COc1cccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1 67319792 JVEXEMXTHXKMCG-OAHLLOKOSA-N 466.538 4.139 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc1)n2CC 100314774 NINVSXFYGZQWDR-QXXHGPKRSA-N 487.647 4.426 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 100333711 JXOQCTKJDHUYRE-DRSNIGMVSA-N 462.999 4.239 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(O)cc4)c(-c4ccc(O)cc4)n3)ccc2N1 100479874 NXZKCYFQXNNESC-UHFFFAOYSA-N 470.510 4.086 0 40 JIAB O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 100977001 WQRDABFKZKLTNU-PMACEKPBSA-N 457.530 4.416 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC[C@@H]2C(=O)Nc3ccccc32)cc1OC 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4.197 0 40 JIAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CC4CCOCC4)C3)C[C@H]21 257311205 UIJNQNWKVHKQHR-CNVJREJJSA-N 471.594 4.206 0 40 JIAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3OCc3ccccn3)CC2)n1 257325420 WSWPQFROARQASP-UHFFFAOYSA-N 459.594 4.015 0 40 JIAB CC(C)[C@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N1S(=O)(=O)c1ccc(Br)cc1 257341865 ZMFSUUKOIZWHBH-AYOQOUSVSA-N 487.460 4.494 0 40 JIAB CCOc1ccc(N(CCCC(=O)N[C@H](CC)c2ccc(OC)c(C)c2)S(C)(=O)=O)cc1 260839088 IAVODNBSLUVMAV-JOCHJYFZSA-N 462.612 4.216 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1 408557313 GNBOPECZUFWYHA-HNNXBMFYSA-N 456.486 4.144 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1C 408559043 KYMLQWXWRBNPFS-INIZCTEOSA-N 466.987 4.095 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2C)cc2cc(Br)ccc21 408575845 LGAGVPZMXMGZAT-UHFFFAOYSA-N 485.382 4.259 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408582282 CCEOHPVHJFKQCS-UHFFFAOYSA-N 487.965 4.425 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408590716 KOIPBBLZBCCQPK-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 408635971 LUCVFLNZZJZOLH-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB Cc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408663896 IBDUKIQSEKCJJW-UHFFFAOYSA-N 454.523 4.099 0 40 JIAB Cc1ccc(COc2c(Br)cc(/C=C3/NC(=O)NC3=O)cc2Br)cc1 409046231 JJZWGPZLQLWNKJ-OVCLIPMQSA-N 466.129 4.279 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409057101 IPDVICKDQZZLJT-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 409127977 IEWPEJULJNZZHE-LLVKDONJSA-N 458.795 4.033 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2OC)n1C 409353072 GGTKTQPBUGJSGM-UHFFFAOYSA-N 462.959 4.104 0 40 JIAB COc1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409389571 HMEXHPDECDFCJF-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCCC1=CCCCC1 409392613 SBGWFAAIDNBTGR-UHFFFAOYSA-N 454.592 4.214 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)no2)C1 505307521 GHJGJTAQHHKGCX-NFBKMPQASA-N 484.560 4.219 0 40 JIAB CC(=O)NC1(CC(=O)N2CCC[C@H]2c2cc(Nc3ncc(C)s3)nc(C)n2)CCCCC1 2037835083 XGGOAOKOODPQEJ-IBGZPJMESA-N 456.616 4.186 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 686689 MXDOSJGUYDDLIJ-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(F)cc3)cc2c1 928148 NGHBURDACGDIKG-UHFFFAOYSA-N 468.598 4.361 0 40 JIAB CN(C(=O)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1)c1ccccc1 1785744 SSJWXTHKCQZHGV-UHFFFAOYSA-N 459.933 4.437 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccccc4O)c(=O)n31)c1ccccc1CC2 2185230 DMBBRBDVTMWFKK-GTWFGUSFSA-N 466.562 4.033 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc(=O)c2c1 2352899 DQBUPBQECIMBQP-HNNXBMFYSA-N 454.548 4.083 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1 2394969 VYXOSUSRZBQMJA-UHFFFAOYSA-N 470.942 4.078 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)C1=O 2650046 NSUYPKZDMXQSNQ-QMTYFTJSSA-N 497.617 4.236 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2ccccc2c1=O 3272463 KJWFTDDYVQJJRV-UHFFFAOYSA-N 463.506 4.155 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)cc1 3295341 QGXJSYGOJKLBFG-NWDGAFQWSA-N 455.609 4.476 0 40 JIAB COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 3359071 TWGDDMLBHYFLLJ-DEOSSOPVSA-N 457.530 4.330 0 40 JIAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)cc4)=NN3S(C)(=O)=O)cc2c1 4199628 YFXLHZSOTOKOHE-NRFANRHFSA-N 459.955 4.406 0 40 JIAB O=C(c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1 8452445 OKGMQKIKGPNQBZ-UHFFFAOYSA-N 463.296 4.323 0 40 JIAB O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 8725717 UHLRALDYQPOTTE-UHFFFAOYSA-N 463.328 4.319 0 40 JIAB Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)cc(=O)c2c1 8869323 BKWXYEZZVMMMTP-HNNXBMFYSA-N 466.559 4.203 0 40 JIAB COc1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(F)cc2)c1 8869703 GQFOWLQRFRRXFB-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB O=C(c1c(O)c2cccc3c2n(c1=O)CCC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1 9065333 KWMBSTMRLABPRC-UHFFFAOYSA-N 479.580 4.201 0 40 JIAB COc1ccc2c(C)cc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)nc2c1 9127915 FYFXWNKTPLHWJT-UHFFFAOYSA-N 480.011 4.186 0 40 JIAB Cc1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C 9128434 CHSNYRVFGYNKBB-UHFFFAOYSA-N 467.953 4.132 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1 9242739 IUPCHMZPUCDCEV-SFHVURJKSA-N 468.579 4.296 0 40 JIAB COc1cc(C(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)ccc1OCC(=O)N1CCOCC1 9253060 GQBUXBDJFYTQDM-AREMUKBSSA-N 494.975 4.106 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1)N1CCCC1 9382908 KTFITNJQPCLINW-UHFFFAOYSA-N 486.022 4.060 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 9386448 PXPDPTHFCFGIDL-UNMCSNQZSA-N 474.542 4.466 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 9442617 HPMXKKQBWAAJDO-UHFFFAOYSA-N 492.475 4.326 0 40 JIAB CCCCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 9462651 GSDNTKONHSOJCH-UHFFFAOYSA-N 474.579 4.402 0 40 JIAB C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O 9544788 QARHYZXHTXHHFZ-INIZCTEOSA-N 471.538 4.312 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(CSc2ccc(S(=O)(=O)N3CCCC3)cn2)cs1 9546654 GZKMZKIRQWWZET-UHFFFAOYSA-N 474.633 4.300 0 40 JIAB CC1=NN(C(=O)c2cc(-c3cccnc3)nc3c2c(C)nn3-c2ccccc2)[C@](O)(C(F)(F)F)C1 9631296 NNYUGVLFSFRDQI-HSZRJFAPSA-N 480.450 4.264 0 40 JIAB Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)cc1 9638313 IUFYICWBUGFDJN-UHFFFAOYSA-N 455.341 4.417 0 40 JIAB CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)s1 9662539 VMPHETOBGDOEFC-UHFFFAOYSA-N 460.606 4.044 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2)C[C@H](C)O1 9665689 GUPJBDGUZAZNLS-KBPBESRZSA-N 493.557 4.139 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9666360 KXRVMIYKTPNSPD-QHCPKHFHSA-N 481.643 4.066 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1ccc(C(C)(C)C)cc1 9671995 IMYBMELDHGJHQZ-QZEKMECESA-N 450.988 4.259 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2 9703490 JFFGGYOTRWVIFE-HNNXBMFYSA-N 477.521 4.359 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)OCCO2 9753663 VMIAQQCVXXKRNG-JOCHJYFZSA-N 465.579 4.052 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1N1CCOCC1 9781200 RHKKIXITAOXGPU-KNQAVFIVSA-N 477.634 4.087 0 40 JIAB COc1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc(OC)c1OC 9876483 UMCNMZAWRHQQEG-UHFFFAOYSA-N 497.621 4.010 0 40 JIAB Cc1c(NC(=O)c2cccc(-n3c(=S)[nH]c4ccccc4c3=O)c2)c(=O)n(-c2ccccc2)n1C 9913969 AQYPHBCXRWBDQO-UHFFFAOYSA-N 483.553 4.098 0 40 JIAB CN1C(=O)C(=C(Nc2ccc(F)cc2)SCc2ccc(Br)cc2)C(=O)N(C)C1=O 9974023 JPOJZIOMPKLOCX-UHFFFAOYSA-N 478.343 4.196 0 40 JIAB C[C@@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(C(F)(F)F)cc1 10470356 CSYMPDIRHDQLGP-CQSZACIVSA-N 465.424 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(Cl)cc2)cc1 10540445 BKZIHRWGTGMPDQ-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NCCc1c[nH]c2ccccc12 10572580 UZTHGLPFBPPAPI-QGZVFWFLSA-N 467.620 4.118 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)S1 11177185 GFAHSHQKNAWIRG-QFIPXVFZSA-N 492.645 4.207 0 40 JIAB CC(C)N(C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)C(C)C 12062192 NDWMDTIMLTWFQB-HXUWFJFHSA-N 450.558 4.337 0 40 JIAB Cc1c(NC(=O)C(=O)c2cn(Cc3ccccc3F)c3ccccc23)c(=O)n(-c2ccccc2)n1C 12372094 JHNBSXAPHCZIHW-UHFFFAOYSA-N 482.515 4.448 0 40 JIAB CC1(C)[C@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1CCc1ccccc1F 12389462 DBAOWQYEPPDTCM-QHCPKHFHSA-N 488.519 4.193 0 40 JIAB Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444312 RAHBRLXNZAXVNR-UHFFFAOYSA-N 485.523 4.292 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cc1 12466793 JEDOMXGLPDBDMW-UHFFFAOYSA-N 499.662 4.376 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2cncc(Br)c2)c1 12515437 BRTJNCJVVIFUAX-UHFFFAOYSA-N 495.443 4.117 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nc(CN4CCCC4)cs3)c2)cc1 12548529 HVQPKRCJVXOENI-UHFFFAOYSA-N 486.619 4.191 0 40 JIAB CCN(Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1 12554842 YUEUOBSQRAHCKY-IBGZPJMESA-N 463.028 4.190 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cs2)cc1 12697500 MSIRYKSXYMJPIM-UHFFFAOYSA-N 483.571 4.071 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1OC 12720851 JPPFAZJPODETNU-UHFFFAOYSA-N 459.838 4.288 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)C2)cc1 12742044 MNRCPEADUVQOEP-HOFKKMOUSA-N 490.625 4.270 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12980781 LJCRQGMNOPWGIK-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB C[C@@H](c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3)N1CCC(C(=O)Nc2ccccc2O)CC1 12980820 VZVQLDIVEYCWBP-CABCVRRESA-N 466.607 4.227 0 40 JIAB O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13164323 RNGXYECHHRWYPK-NRFANRHFSA-N 483.391 4.266 0 40 JIAB Cc1ccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)cc1 13368013 UTMRLMXEWVYMAD-UHFFFAOYSA-N 464.547 4.179 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498652 RQTCLMFCGAHDCE-UKILVPOCSA-N 494.640 4.234 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc(OC)cc4)n12)CC[C@H](C)C3 13499850 NNWVQOXALGHMSY-AWEZNQCLSA-N 481.647 4.443 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)s1 13502564 RLINJJJOQYPHMU-UHFFFAOYSA-N 471.637 4.240 0 40 JIAB COc1cccc(N2CCN([C@@H](c3ccc(C)cc3)c3nnnn3Cc3cccs3)CC2)c1 13505250 KANUBESWGKDEMY-DEOSSOPVSA-N 460.607 4.012 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 13508098 QVXOHKPROYWQIP-AREMUKBSSA-N 488.588 4.245 0 40 JIAB C/C(=C\C(=O)Nc1ccc(S[C@@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1)C(=O)O 13579140 OVZQFQIDMUABNX-ZISLFAKRSA-N 451.504 4.425 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 13670306 MAKIQJUBLCHDLG-AREMUKBSSA-N 451.636 4.313 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)N(c3ccccc3)C2=O)cc1Br 14009437 WBUJJECARDDLNX-YBEGLDIGSA-N 479.714 4.142 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c(C)c1 14117517 JHZHXAMJEYKCSI-KRWDZBQOSA-N 464.620 4.387 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc5ccccc45)cc3)nn12 14269290 TWVUPRFZPPTOIL-UHFFFAOYSA-N 458.572 4.119 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1cc(Cl)ccc1Cl 15126576 HUQSECFKBPLWGS-SECBINFHSA-N 452.262 4.174 0 40 JIAB C[C@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2n1C(F)F 15612611 AROANSMLWWKLHZ-GJZGRUSLSA-N 481.496 4.276 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831316 QKYUIHMWSMZBQA-FQEVSTJZSA-N 483.586 4.028 0 40 JIAB COc1cc(OC)c(OC)cc1CN1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 15890212 NEUFJLVCLOJWFQ-HSZRJFAPSA-N 466.622 4.406 0 40 JIAB COc1cccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)c1OC 15910824 OLIXAMQIVGARHJ-QGZVFWFLSA-N 451.470 4.154 0 40 JIAB CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 16320856 FAGSXOTZKXETHW-UHFFFAOYSA-N 462.600 4.165 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)Cc4ccc(F)cc4)ncnc32)c(C)c1 17026097 TUZCZZKQJMELMO-UHFFFAOYSA-N 455.497 4.247 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 19818579 BJZINIKLRGCKGG-PMACEKPBSA-N 476.360 4.495 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)N1CCN(Cc2ccccc2)CC1 19830919 HMAUDOXWDNYNPQ-UHFFFAOYSA-N 463.965 4.316 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930963 FZYARELFVQOSBM-ZEQRLZLVSA-N 469.006 4.423 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936047 PPWKCHZUBXCHCJ-DEOSSOPVSA-N 468.575 4.485 0 40 JIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)CC1 20112742 ONGZJHJHGDNSBF-UHFFFAOYSA-N 464.591 4.367 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235402 XPMPWTDVCUMQPE-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)c1 20491524 CESJHBDGIWOVPP-UHFFFAOYSA-N 479.602 4.189 0 40 JIAB CN(C(=O)c1ccccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1 21126669 AZBNVVLORJBCMA-UHFFFAOYSA-N 462.546 4.325 0 40 JIAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N2C1=O 21643824 BHTGISAZUCAONW-IBGZPJMESA-N 454.983 4.394 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21935851 IBQLAOBSHXKTRZ-PMACEKPBSA-N 450.564 4.460 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3ccccc3cc2O)c1 22196745 PWXURAILKIWYTE-UHFFFAOYSA-N 464.499 4.313 0 40 JIAB COc1cc(-c2nc3sc4ccccc4c3c(=O)[nH]2)cc(Br)c1OCC(=O)O 22568745 XIVRBTKDWLGPOF-UHFFFAOYSA-N 461.293 4.039 0 40 JIAB COc1cc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc(OC)c1 22577156 GHOQLMHKKBHVHN-UHFFFAOYSA-N 466.515 4.385 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697680 MBYOHSHJZGNXDL-VWLOTQADSA-N 485.987 4.213 0 40 JIAB O=C(NC[C@@H](c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 22766763 BFNQXBLICASUTI-NRFANRHFSA-N 457.958 4.395 0 40 JIAB Clc1ccc(-c2nn(Cc3ccccc3)cc2CN2CCN(CCN3CCCC3)CC2)cc1 22918859 VBHZLLLJTMFEEK-UHFFFAOYSA-N 464.057 4.465 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)C1=O 22934824 VRMOJSUKLUJUPJ-AFMDSPMNSA-N 477.634 4.180 0 40 JIAB COC(=O)c1ccc(NC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 23142781 BWAGJAOFSIXZHC-GOSISDBHSA-N 450.926 4.439 0 40 JIAB C[C@H](NC(=O)CCNS(=O)(=O)c1cccc(Br)c1)c1cccc2ccccc12 24063328 QNPZXYTZCXAJMB-HNNXBMFYSA-N 461.381 4.148 0 40 JIAB COc1ccc(C2=NN(C(=O)CNc3cccc(-c4nnnn4C4CC4)c3)[C@@H](c3ccco3)C2)cc1 25046985 CRQAPCRSFOBODD-HSZRJFAPSA-N 483.532 4.066 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 28208503 QACSYPHMBLAUHW-UHFFFAOYSA-N 460.596 4.245 0 40 JIAB CN(Cc1nccn1C(F)F)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 29181895 VMJWKWHAIQWRRP-UHFFFAOYSA-N 454.506 4.277 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(=O)c2cc(Cl)ccc2o1 29472317 FJZCFZZTHCXAAS-UHFFFAOYSA-N 472.925 4.333 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)n1 30871395 JMJTWBQRWMIYCF-UHFFFAOYSA-N 462.984 4.111 0 40 JIAB Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1 32933286 VOFJPKXEVIJCSS-INIZCTEOSA-N 483.362 4.251 0 40 JIAB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=c1/sc2nc3ccccc3n2c1=O 33468830 ZDUKOTZPMABPRU-BUVRLJJBSA-N 488.528 4.416 0 40 JIAB CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 38771837 MRZUOUACNLMJAU-UHFFFAOYSA-N 465.413 4.192 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5ccc(C)c(Cl)c5)CC4)nc3s2)c1 41078144 FQXNXUPWQOXBLA-UHFFFAOYSA-N 495.008 4.442 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3cccc(F)c3)n2)cc1 41104914 CQPIDMFIGNWCAB-FQEVSTJZSA-N 478.549 4.466 0 40 JIAB O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44841818 HQSBFSJRSMKDTG-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 44844041 HXNNYJWXEFULHS-KRWDZBQOSA-N 454.548 4.464 0 40 JIAB COc1ccccc1N1CCN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 54264063 RWXYVBQIEDSKRE-UHFFFAOYSA-N 463.965 4.340 0 40 JIAB CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 57105255 SZNYFDWSZUEBPP-DARZMLDPSA-N 495.554 4.403 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@@H]1CC(=O)N(c2ccccc2F)C1 58159578 QXNLVHVMWRKTKH-JOCHJYFZSA-N 472.564 4.140 0 40 JIAB O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC(CCc2ccc(O)cc2)CC1 58231329 NAAODQLWMUDWHN-UHFFFAOYSA-N 466.578 4.224 0 40 JIAB CS(=O)(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)sc2c1 59497904 VEDQKJDSLZZGPA-UHFFFAOYSA-N 461.512 4.417 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3cccc(OCc4cccs4)c3)C2)cc1 62621022 SURRVGGIRRNZKO-HXUWFJFHSA-N 484.643 4.466 0 40 JIAB COC(=O)CCNC(=O)/C=C/c1cc(Br)ccc1OCc1ccccc1Cl 62715875 FJOSIPMELAGPCP-RMKNXTFCSA-N 452.732 4.374 0 40 JIAB O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(O)n1)Nc1ccccc1 64774743 ASXVWFXCCDRGPQ-UHFFFAOYSA-N 457.515 4.227 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2CC(C)C)c(Br)c1 67237868 CQYVUKAFCWKMQE-UHFFFAOYSA-N 463.401 4.491 0 40 JIAB Cc1ccccc1Cn1c(=O)n(CCC(=O)N2CC=C(c3ccccc3)CC2)c(=O)c2ccccc21 71328597 NLQDTIKJISNYFE-UHFFFAOYSA-N 479.580 4.226 0 40 JIAB Cc1nnc(SCc2c(C(=O)Nc3ccnn3C[C@@H]3CCOC3)oc3ccccc23)s1 71849958 SVPYGUBRRINSKL-AWEZNQCLSA-N 455.565 4.370 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2C)C1 72314389 VIIUSACMTPGQOY-XMMPIXPASA-N 483.615 4.297 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)ccc1OCC(=O)O 96116267 GGDNIJLHUSJKEP-MRXNPFEDSA-N 488.448 4.079 0 40 JIAB biogenic Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2ccccc21 100821205 TZJIZRRYRWTVSS-OCOZRVBESA-N 463.584 4.122 0 40 JIAB N=C1C(C(=O)NC2CC2)=C(NC2CCCCC2)S[C@H]1C(=O)Nc1cc(Cl)ccc1Cl 102188220 HVKVQBNJMSZCRB-GOSISDBHSA-N 467.422 4.480 0 40 JIAB O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@H](/C=C/c3ccco3)[C@@H]2C(=O)N1c1ccc(Br)cc1 222100446 DRSNLTDTARXFPZ-LJABONGZSA-N 489.372 4.253 0 40 JIAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1 222658743 UDUCYXGSGSTKKN-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1 222873502 SZHNAIOEXJFWDO-RUZDIDTESA-N 480.992 4.422 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2)cc1 223539389 JDECSFAOVGFDND-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223638035 VQLIMPNDQZSUOT-QFIPXVFZSA-N 487.021 4.230 0 40 JIAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 223771857 GSMUPJAVEFOBSI-UHFFFAOYSA-N 483.030 4.213 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)ccc3C)Oc3cc(C)ccc32)cc1 224026909 IAVOZWHLJBLUPS-SANMLTNESA-N 494.613 4.072 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224045724 AOQYVUZOINNBJF-KRWDZBQOSA-N 457.983 4.427 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2)cc1 224789245 BAQLOUWNDCVWRQ-UHFFFAOYSA-N 452.576 4.271 0 40 JIAB CCOc1ccc(C(=O)Nc2ccccc2OC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224824420 QXHWXPJZPGGNNW-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224878127 DVHAVPMYQNYUGC-MRXNPFEDSA-N 450.866 4.422 0 40 JIAB CCOc1ccccc1N(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 224974534 ZUWUVSKEEPDPEZ-UHFFFAOYSA-N 459.612 4.261 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225148704 FBFXIEXNNHZYCI-ZDUSSCGKSA-N 468.000 4.091 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC)cc1OCC 225491565 AVLHULWVDFIZLS-QGZVFWFLSA-N 491.426 4.342 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1 225822048 VBWGVVHDSYUFRZ-OAQYLSRUSA-N 453.004 4.014 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 247925747 PCDJELKRSHFNHY-DWKCODDLSA-N 489.881 4.098 0 40 JIAB CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2CCC(Cc3ccnc(C)c3)CC2)CC1 257232563 GLKBSBUHUBCYEL-UHFFFAOYSA-N 451.586 4.182 0 40 JIAB Cc1cc(Nc2cc(C3CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC3)nc(C)n2)[nH]n1 257240463 HTOUCOOZSYCEOU-FQEVSTJZSA-N 485.633 4.206 0 40 JIAB O=C(O)c1cccc(Cl)c1OCC(=O)N(CCCn1ccnc1)Cc1ccccc1Cl 257325525 WTIGXDYRPFULKV-UHFFFAOYSA-N 462.333 4.386 0 40 JIAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257333120 YAFVXFGHMWNXAL-FQEVSTJZSA-N 474.483 4.415 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 260914868 BTRWXVMARKNRFF-QGZVFWFLSA-N 460.983 4.151 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1F 408561145 QYKATPUCDBISDT-GFCCVEGCSA-N 451.317 4.047 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Br)c2)C1 408561231 RLMWWOJGFORYLQ-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408582810 FEPKMASPEOVTSW-DVECYGJZSA-N 471.022 4.367 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)C(=O)NC1CCCCC1 408595900 VXVUTYOBBLFNKA-HNNXBMFYSA-N 481.412 4.466 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2c(CC)cccc2CC)C1 408652290 CDODYBFUJIBDPY-QFIPXVFZSA-N 450.579 4.471 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(F)cc1 408661001 CGQQCFJWXSADEB-UHFFFAOYSA-N 465.319 4.441 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408664096 YRQPCVSPGXZBDQ-QKYXUNIQSA-N 468.937 4.010 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408664424 QSTRVWJKLUEMIU-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408845447 NCCQTWQCQLXVIR-YJADQXIJSA-N 497.016 4.239 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@H]1c1ccc(OC)c(OC)c1 408865045 AHOWZYVBAKCBLN-NRFANRHFSA-N 470.547 4.173 0 40 JIAB COc1cc(/C=C2\N=C(c3ccccc3OC)OC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 408950385 JOPUFEDGKITVJK-UYRXBGFRSA-N 499.928 4.469 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(O)c(OC)c3)C2=O)cc1 409182257 JOKKFTIHESSPJY-LICLKQGHSA-N 491.363 4.401 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cc(Cl)ccc2C)cc1 409269183 GRGLPODZPFISPF-UHFFFAOYSA-N 453.004 4.083 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)ccc1OC(F)F 409351353 VVMZLAMTLQPSJO-WQRHYEAKSA-N 478.473 4.370 0 40 JIAB C[C@@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cn(C)nc1-c1ccccc1Cl 517487603 MNHJQEJPEJOUQM-KRWDZBQOSA-N 465.985 4.488 0 40 JIAB O=C1N(Cc2cccnc2)Cc2ccccc2CC12CCN(c1cc(C(F)(F)F)ncn1)CC2 585105742 HRTBECUEEJOEBV-UHFFFAOYSA-N 467.495 4.262 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)CN1CCC(O)(COc2ccc(Cl)c(Cl)c2)CC1 585274698 YTKBRCKXRNCEII-UHFFFAOYSA-N 465.421 4.337 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cnc4ccccc4c3)CCO2)C1=O 643557332 RXFAHRJITXFGIF-GDLZYMKVSA-N 487.600 4.100 0 40 JIAB CC(C)(O)[C@@H]1CC[C@@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@]56C[C@]46CC[C@@]23C)O1 1857790196 WENNXORDXYGDTP-IZPHJKTESA-N 490.725 4.437 0 40 JIAB O=C1O[C@]2(CCCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)CN1c1ccc(F)cc1 2037846139 QCMAXPKUWNFLJN-VWLOTQADSA-N 470.516 4.421 0 40 JIAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 649428 DAYUWSJSFSWLDP-UHFFFAOYSA-N 459.959 4.081 0 40 JIAB CCSc1nnc2c(n1)O[C@@H](c1ccc(C(=O)OC)cc1)N(C(=O)CC)c1ccccc1-2 684624 RKMDGGSFHCHKTR-NRFANRHFSA-N 450.520 4.271 0 40 JIAB CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccccc2)NC(=O)c2ccc(NC(C)=O)cc2)cc1 1175206 JZRDYJASFRXWBM-ULJHMMPZSA-N 471.513 4.231 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 1367785 KGIRRERJRBPURH-QHCPKHFHSA-N 484.643 4.076 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373305 DVCFCJWUYAOZAP-UHFFFAOYSA-N 478.600 4.311 0 40 JIAB Cc1c(C)c(C)c(CNNC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1C 1735890 BBVBWMCQZYWDBA-UHFFFAOYSA-N 474.696 4.395 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1cccs1 1824693 GDYLTXCABJRKHX-FJJYYWMZSA-N 479.410 4.167 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1cccc2ccccc12 2120634 ZEWSQMJWHATBOJ-FBHQFGEZSA-N 460.580 4.013 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 2738801 ROUVIKMTNQHSNQ-UHFFFAOYSA-N 459.531 4.329 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(I)cc1 3238806 YNPGIBUDMBEEEM-UHFFFAOYSA-N 473.694 4.284 0 40 JIAB O=C(OCCOc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3301552 GUKJBIJOEZUHJA-UHFFFAOYSA-N 482.396 4.250 0 40 JIAB O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc2ccccc2c1 3377589 JVOCOYDMHQMHJU-BWKNWUBXSA-N 464.518 4.051 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1C 3413151 POFBCFLWUOZSLC-UHFFFAOYSA-N 456.502 4.482 0 40 JIAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCCN(C)C)c(=O)[nH]c2cc1Cl 6321447 UXEXMUBTJOANFP-UHFFFAOYSA-N 457.043 4.318 0 40 JIAB COc1cccc(N2CCN(c3nc4ccc(C(=O)c5ccccc5)cc4n4c(C)nnc34)CC2)c1 8594747 KJCQHUXWAJRIJH-UHFFFAOYSA-N 478.556 4.152 0 40 JIAB CCNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 8860864 JONXZJCBYCMBPO-HXUWFJFHSA-N 461.547 4.266 0 40 JIAB CC(C)c1ccc(-n2ccnc2SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 9125329 YURZIKQYEJFZOS-FQEVSTJZSA-N 489.688 4.365 0 40 JIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 9170212 TXEKFYZICPCLTM-HNNXBMFYSA-N 487.569 4.089 0 40 JIAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCc1ccccc1 9180224 SQPDZHYYMGNPFP-KRWDZBQOSA-N 463.486 4.229 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1Br 9237782 NCYNRRPLGWWTMC-MOPGFXCFSA-N 488.411 4.372 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c(C)c1 9275050 RFBWJEFZJWZLIY-MRXNPFEDSA-N 454.552 4.026 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9283352 SKXKBRIXWKBKKO-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB CC1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5ccc(Br)cc5)cnc4c3cc2CO1 9309204 TWLGCBNFNZZIHU-UHFFFAOYSA-N 499.390 4.259 0 40 JIAB COc1ccccc1C(=O)NCCn1cc(SCC(=O)NCc2ccccc2)c2ccccc21 9394700 ZOLMUYHGMRZGNO-UHFFFAOYSA-N 473.598 4.488 0 40 JIAB CCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2cc(Cl)ccc2c1=O 9398887 PCXCMNXJXXGCNM-UHFFFAOYSA-N 452.001 4.003 0 40 JIAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3cccc(C)c3)s2)n1 9431700 PUKXJJQDNBDERM-UHFFFAOYSA-N 484.028 4.018 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 9468248 AELGVUUXLFEYKQ-UHFFFAOYSA-N 474.485 4.157 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4C[C@@H](C)C[C@H](C)C4)nnc23)c1 9507201 LNRHJDGOWJGVBL-OALUTQOASA-N 475.618 4.247 0 40 JIAB O=C(CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 9508679 GLQCLTIXEBRULF-OAQYLSRUSA-N 470.356 4.089 0 40 JIAB COc1ccccc1C(=O)Nc1ccc(N2CCOCC2)c(NC(=O)c2ccccc2OC)c1 9510548 JUKVELCXTVNEMR-UHFFFAOYSA-N 461.518 4.045 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)NC12CC3CC(CC(C3)C1)C2 9580521 WSJDRPBDCZUKSS-QCYTXABWSA-N 458.653 4.363 0 40 JIAB Cc1ccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3Br)o2)C(C)C)cc1 9585058 DYBILPLPETVXOL-IBGZPJMESA-N 472.339 4.305 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 9892378 OCMKXGUHAHACGZ-JOCHJYFZSA-N 463.534 4.280 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(OC)cc2)cc1 9892408 LZGBULRDCYZERZ-DEOSSOPVSA-N 473.529 4.460 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2cccc(Cl)c2)CC1 10055004 FZLQQIBQQWAMBW-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB O=C(O)c1ccc(-c2ccc(/C=N/NC(=O)c3ccc(I)cc3)o2)cc1 10118412 DXXNPHOBFIKOEF-SRZZPIQSSA-N 460.227 4.013 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 10366189 ZNGCRGWSIDLYNS-UHFFFAOYSA-N 498.557 4.160 0 40 JIAB CCn1c(NC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Br)nc2ccccc21 10651030 CSODAHCYVYHZBL-QGZVFWFLSA-N 475.412 4.309 0 40 JIAB O=c1c2nc(N3CCOCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1 11666311 IZDZRPGYELPLSD-UHFFFAOYSA-N 462.453 4.017 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1cccc(C(F)(F)F)c1 11757729 YXFCLUTZVWUAOH-UHFFFAOYSA-N 497.564 4.235 0 40 JIAB CC(C)c1cccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)c1 11869507 DUCUSEHSUZWLSA-UHFFFAOYSA-N 452.532 4.270 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 12406433 MGGJRQLYRZQVQO-YWCCWUOUSA-N 472.534 4.040 0 40 JIAB biogenic O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCC1 12470831 LMNAKXYYCGXLJH-NRFANRHFSA-N 484.651 4.034 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 12754339 RUDOPWYOIGZZFZ-GXDHUFHOSA-N 480.542 4.291 0 40 JIAB CCc1ccc(OCc2nnc(SCC(=O)NCCOc3ccccc3OC)n2CC(C)C)cc1 12982470 CCAKEZKLCSERSP-UHFFFAOYSA-N 498.649 4.371 0 40 JIAB Cc1nn(CC(=O)NCCCCOc2ccc(OCc3ccccc3)cc2)c(=O)c2ccccc12 12986263 MEUYPTIFQWOUGV-UHFFFAOYSA-N 471.557 4.259 0 40 JIAB COc1cc(C(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc(OC)c1OC 13009829 KYLZFQMPIQDCIU-UHFFFAOYSA-N 474.521 4.301 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cccnc1 13023653 FLSPTGMVUXNENF-AREMUKBSSA-N 484.604 4.468 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)C2=O)cc1 13119744 GTJBSVCFPLGACO-BWKNWUBXSA-N 461.543 4.027 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 13648501 RZDVTOOHMZIJFC-UHFFFAOYSA-N 460.477 4.490 0 40 JIAB COc1ccccc1-c1noc(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)n1 14232969 HTRSPEWTFDEXCZ-UHFFFAOYSA-N 468.513 4.021 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(C)cc4)cc3)nc2s1 15771872 FWLUCVHJEDKWSN-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(Cl)cc(Cl)c2OC)ccc1N1CCOCC1 16687761 AFWYPSYMIMCCRJ-UHFFFAOYSA-N 453.322 4.268 0 40 JIAB Cc1ccc(-n2cnnc2S[C@@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1Cl 17105891 DIOAMHOEXDNBPE-AWEZNQCLSA-N 455.971 4.474 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1 19820627 ZEWVNVVOSLPEPP-RPBOFIJWSA-N 469.541 4.403 0 40 JIAB CSc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008363 UJXLKAHFYQIQOM-GAJHUEQPSA-N 472.607 4.315 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)Nc1ccccc1 20574138 QLLPOYRTJVQWIQ-DEOSSOPVSA-N 463.946 4.258 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2cc(Cl)ccc2c1=O 21276838 JSIGUWVKGXQAAQ-UHFFFAOYSA-N 490.972 4.425 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1 21869843 DKFWQPMXFLCQFB-QFIPXVFZSA-N 457.983 4.174 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(SCc2ccccc2)s1 21953953 UAIRVUPGQNZDOP-UHFFFAOYSA-N 474.633 4.176 0 40 JIAB COc1cc(C(=O)Nc2ccccc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254382 NZSVJMJBFQGMSX-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431106 SEPQAVWEHHWDBZ-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 23644192 AFZQULUBUKOIDC-MEHOMWFKSA-N 482.964 4.485 0 40 JIAB COc1ccc(Nc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1OC 25392596 CRZKZIKUJQWHHH-OAHLLOKOSA-N 454.596 4.409 0 40 JIAB CC(C)C[C@H]1NC(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)C1=O 25423311 KPKHVCBMLMGEIV-RPBOFIJWSA-N 468.557 4.484 0 40 JIAB O=C([C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1)N1CCCCC1 32741954 RCYFFDDWIFQFJO-GOSISDBHSA-N 463.485 4.407 0 40 JIAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc(F)cc4)no2)n1Cc1ccco1)OCO3 33130608 BUNSWSREXGBFHQ-UHFFFAOYSA-N 478.461 4.248 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 33254989 SGBLXOJGELDAOH-UHFFFAOYSA-N 485.569 4.140 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 36370277 QCOYPPMEIZENAO-JPYJTQIMSA-N 459.612 4.118 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)C(C)C)cc1 39210856 PKAINHNLISXHTJ-RUZDIDTESA-N 480.586 4.147 0 40 JIAB CCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40391657 OGBSLCMYVMYMCS-UHFFFAOYSA-N 473.508 4.068 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 44839802 FAUOOVXYZFPWON-UHFFFAOYSA-N 468.340 4.351 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)c1 57492188 AYOKVOQJBIAKCH-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CCOC(=O)[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1 60155309 ICUJDNFCTDSHPO-JWQCQUIFSA-N 458.558 4.086 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67219023 IMJMXVVKFSCWSU-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB COc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc(OC)c1 67292298 LXDFWCWBDBQSQM-PIHGLKBESA-N 487.350 4.354 0 40 JIAB O=C(CCc1ccc(F)cc1)Nc1ccc(N2N=C(c3ccco3)[C@@]3(CCCNC3)C2=O)cc1 95101118 MENPCZMQAJGBCI-SANMLTNESA-N 460.509 4.111 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 100399057 DBHKTQLGYSTHKU-NNWNLIPWSA-N 474.557 4.188 0 40 JIAB CCOC(=O)Cn1/c(=N/C(=O)c2ccccc2Br)sc2cc(Cl)ccc21 100877262 NQOHUZCRVMMEBS-UZYVYHOESA-N 453.745 4.423 0 40 JIAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 108230052 UGMQWWPMSNKHGW-KRWDZBQOSA-N 481.622 4.098 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222482516 COUQLJFGZWSRCI-HSZRJFAPSA-N 457.574 4.440 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 223257375 JHVGMEQLESRYMQ-QHCPKHFHSA-N 456.583 4.113 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223607029 NUDVEYZRWUIRMC-INIZCTEOSA-N 450.973 4.042 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(C)cc2)cc1 223729678 LGGLVXSKFZNXPQ-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)CC(C)(C)O2 223917101 BDJBHTPZMUTSQQ-QFIPXVFZSA-N 474.623 4.277 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224796338 YQWDBAZTIWZSLW-QHCPKHFHSA-N 478.058 4.105 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)ccc2C)cc1 225036347 MYTVALDATXHOLF-UHFFFAOYSA-N 467.572 4.270 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Cl 225441868 KSXPHLANMFCTKF-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001926 GWTWXRLPQXMGQE-UHFFFAOYSA-N 477.609 4.479 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)Cc3ccccc3F)n2)c1 257242034 IATIKEKUFZHYTP-VWLOTQADSA-N 474.580 4.316 0 40 JIAB Cc1cc(C(=O)N2CCC[C@H]2c2nc(N(C)C)ncc2-c2ccccc2)nc(N2CCCCC2)n1 257251824 JSJSDGHCCWKBNX-QHCPKHFHSA-N 471.609 4.276 0 40 JIAB Cc1cccc(C2(C(=O)N3C[C@@H](c4ccc(F)cc4)[C@@]4(CCCC(=O)N4C)C3)CCOCC2)c1 257289230 PXQUSJUIIWRTLD-RBJSKKJNSA-N 464.581 4.189 0 40 JIAB CN(C)CCCNC(=O)c1ccc(-c2c[nH]nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)cc1 257296736 REELFNBAIMDWNW-AREMUKBSSA-N 489.664 4.154 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(OC)c(C)c1 260839029 GWQNMMXZMUTQAC-UNMCSNQZSA-N 479.042 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccc(C)cc32)cc1 260935065 OMXDHJHTCDMTBP-AREMUKBSSA-N 494.613 4.072 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408584822 VNZUVLPPAGIPGE-AWEZNQCLSA-N 460.914 4.016 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408609520 OXWDNWPKQDYIDD-UHFFFAOYSA-N 478.014 4.069 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]21 408652042 NZGAIIWTXOIBSJ-YMTYPPQLSA-N 471.340 4.431 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408657756 IZZAJPLEDADPJY-RHKVELLMSA-N 492.531 4.110 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 408667601 UMRGKHVVLIZOMY-OAQYLSRUSA-N 480.561 4.185 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1 408673843 XUOAJZLKRAJTIE-GOSISDBHSA-N 454.482 4.063 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c1 408689546 YMVCLKXNNUZTDM-SFHVURJKSA-N 450.926 4.134 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1 409104995 LUGPUXVSRQNSIJ-LICLKQGHSA-N 477.336 4.228 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O)Nc1ccccc1F 409203833 YEQKDGOTNNBCJD-YDZHTSKRSA-N 486.478 4.499 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2SC)cc1 409388693 NGCBVIWVFJFCLO-UHFFFAOYSA-N 470.616 4.289 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 409410454 MZSKTDQCBCGQSA-UHFFFAOYSA-N 495.601 4.041 0 40 JIAB CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc(Br)ccc1O 409412251 CASOVIJWCAGRCY-WFASDCNBSA-N 453.406 4.220 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cncc(C)c3)CCO2)C1=O 643555601 CDLPJNMFYXPFSQ-NDEPHWFRSA-N 479.621 4.035 0 40 JIAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)N(C)C2)CC1 643563532 BPUAXPDHIMLGOP-HSZRJFAPSA-N 494.680 4.231 0 40 JIAB COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC 1008167 DHOKDJZOSHMUSZ-MFOYZWKCSA-N 491.363 4.450 0 40 JIAB O=C(NC1(C(F)(F)F)Oc2ccccc2O1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 1470946 VYLLPQTWGFYSQQ-FBMGVBCBSA-N 472.463 4.254 0 40 JIAB COc1cc(/C=C/C(=O)Oc2cc3c4c(c2)C(C)=CC(C)(C)N4C(=O)C3=O)cc(OC)c1OC 1830008 WACMYJVKHCGUNV-BQYQJAHWSA-N 463.486 4.056 0 40 JIAB biogenic CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1nnc(SCC)s1 2654892 SCMOUWJLZRDEGZ-UHFFFAOYSA-N 468.560 4.097 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3ccccc32)cc1 2693228 WLMQZLSTAUMAEL-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2753235 WKMFKCOSJFMGJW-UHFFFAOYSA-N 460.943 4.037 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)nc1C 3215660 RIYWAZVGGZSNEW-AWEZNQCLSA-N 485.587 4.020 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 3247503 UVCKGJSJYRXNNB-HSZRJFAPSA-N 498.988 4.271 0 40 JIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)cc12 3352655 DDNQMDDXXWTGJY-UHFFFAOYSA-N 482.949 4.232 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)c1 3632645 AOSFBIQOSSQZFG-UHFFFAOYSA-N 479.537 4.277 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC)c(Cl)c2)CC1 4125389 VLFWYBJHRPMBNB-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)n2C)sc(C)c1C 6195075 HJSJRRPGUYVEJD-UHFFFAOYSA-N 498.634 4.062 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1 8707028 YORHLOYEEJKDBJ-GDBMZVCRSA-N 458.477 4.123 0 40 JIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 8825443 ZPPJITBIUSWLNU-UHFFFAOYSA-N 456.539 4.322 0 40 JIAB Cc1sc2nc(COC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)[nH]c(=O)c2c1C 8849647 KAKUUWUCSARYBP-FQEVSTJZSA-N 469.607 4.397 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9121397 VPHWDNPEOMDPDT-UHFFFAOYSA-N 488.617 4.216 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)c1 9220135 JHFSLNCTKYVORN-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(S(=O)(=O)N(C)C)c3)c3ccccc3n2)cc1 9478965 LBVXDRZBRMYPFY-UHFFFAOYSA-N 491.569 4.422 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3scc(-c4ccc(C)s4)c3c1=O)CC2 9537277 IJINPCRNSDLDNB-UHFFFAOYSA-N 481.599 4.097 0 40 JIAB COc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)c(OC)c1 9559052 NUNGHZTYJWFZPZ-UHFFFAOYSA-N 478.526 4.250 0 40 JIAB CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 9698809 KIBHYPPTMVAUKD-HSZRJFAPSA-N 461.606 4.350 0 40 JIAB Cc1cc(=O)c(C(=O)NCc2ccccc2CN2CCCC2)nn1-c1cccc(C(F)(F)F)c1 9712251 VCZXRFIBRHLGLG-UHFFFAOYSA-N 470.495 4.086 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3cccc(Cl)c3N3CCOCC3)cs2)cc1OC 9907097 GCIXTNACTFUQPT-UHFFFAOYSA-N 473.982 4.499 0 40 JIAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C(C)C)c1 9950363 RNKQSVFUEXVMDM-DEOSSOPVSA-N 479.602 4.213 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1C 9974535 KROFGZVXUIFPCM-OAHLLOKOSA-N 456.486 4.062 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1Cl 10059459 MCFABYGDVXUADK-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 10866828 UBJRYGANMFKLBB-AWEZNQCLSA-N 499.639 4.114 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2C)cc1 12521144 BENBRVFIXQEPCC-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C 12565595 JNJADPULWUNMGQ-SJORKVTESA-N 482.533 4.150 0 40 JIAB Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 12776878 UUGBAJYMBGCRHD-WUKNDPDISA-N 486.597 4.054 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12796164 XHPZLCMNWFHSHH-UHFFFAOYSA-N 492.601 4.082 0 40 JIAB Cc1cc(C)c(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)C)cc32)c(C)c1 12875195 AYQLVSUIOBCMSN-UHFFFAOYSA-N 451.567 4.283 0 40 JIAB COc1cc(NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc(OC)c1OC 12900676 ZPGCKWGFYVUVOK-UHFFFAOYSA-N 497.544 4.421 0 40 JIAB biogenic CCOc1ccc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1OC 13070827 KILBGOOBMDCWJF-GXDHUFHOSA-N 488.606 4.319 0 40 JIAB CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1=S 13073625 UQNBSIXWTVDBME-UHFFFAOYSA-N 499.706 4.299 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(C/C=C/c3ccccc3)CC2)nc1 13117363 BSSATGVOJARIAC-FMIVXFBMSA-N 462.619 4.132 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccco2)n1CC 13120380 QAVPQRXVFQQLCJ-UHFFFAOYSA-N 458.569 4.200 0 40 JIAB CCOC(=O)Nc1ccc2c(CN3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc(=O)oc2c1 13148485 QSCSEISFVGUSOJ-UHFFFAOYSA-N 461.257 4.464 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2cc3ccccc3o2)C1=O 13164818 SXBFCFLWVNWBMK-LFPIHBKWSA-N 462.531 4.029 0 40 JIAB COc1ccccc1C(=O)Nc1cccc(OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1 13368205 CDGQAXVSMAFIML-UHFFFAOYSA-N 464.547 4.189 0 40 JIAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500106 GGRPZQFCLBJSGP-GOTSBHOMSA-N 464.614 4.288 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 14122165 SVWWNKHRWIVHGG-HXUWFJFHSA-N 484.556 4.451 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N(Cc4ccccc4)Cc4ccco4)C3=O)ccc2c1 14232906 KCZDRPPQPCOTIJ-GDLZYMKVSA-N 497.551 4.437 0 40 JIAB CCCC(=O)Oc1ccc([C@H]2c3c([nH]c(=O)[nH]c3=O)Nc3ccc4ccccc4c32)cc1OC 15320119 WWLVAHYFYFYTPJ-OAQYLSRUSA-N 457.486 4.168 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(c2cccc(Cl)c2)CC1 15591224 FZODATRNMBFTMB-UHFFFAOYSA-N 498.048 4.243 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C(C)C)cc2)CC1 16091167 LZUKCUHEUVTZBK-UHFFFAOYSA-N 493.629 4.403 0 40 JIAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)ccn3n2)cc1 16841993 NOCWQLYCAVMJBG-UHFFFAOYSA-N 467.407 4.289 0 40 JIAB O=C(CCc1csc(NC(=O)NC2CCCCC2)n1)NC1CCN(Cc2ccccc2)CC1 16978889 ZIGDAMXGCHKNOS-UHFFFAOYSA-N 469.655 4.311 0 40 JIAB CCOc1c(C)cc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1C 17306985 FRFATEAYPFRVRV-UHFFFAOYSA-N 455.584 4.411 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(CCCN1CCOCC1)C3=O 19938620 APSQYCOWWQINEL-QFIPXVFZSA-N 497.389 4.131 0 40 JIAB COc1cc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)cc(OC)c1OC 20101503 PQXSBGGASQSKQM-IBGZPJMESA-N 488.588 4.050 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)c(Cl)c1 20106425 MPEWVXRPZXJVSN-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20112237 KQBOSOKUVATELQ-WIOPSUGQSA-N 480.586 4.060 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc1 20411140 KHAUEIIOAQHHKG-UHFFFAOYSA-N 452.517 4.277 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCc1ccccc1Cl 20489672 GRMVNFZHMPMCHM-UHFFFAOYSA-N 458.942 4.404 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c1 20528641 WUMSTBWIRGWMED-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4cc(OC)ccc4OC)ccc32)c1-c1ccc(OC)cc1 20724918 FPKZTKWDVODZRB-UHFFFAOYSA-N 456.502 4.289 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c(OC)c1 21031777 DJINGLQICRFHAM-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1OC 21156809 QAQRISGJBXBDSA-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 21715940 DHHRICHLVKOLEP-UHFFFAOYSA-N 497.642 4.060 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccccc1I 22575123 DSLNAYNDWJTKNI-UHFFFAOYSA-N 465.360 4.014 0 40 JIAB O=c1cc(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2ccccn12 22933593 CFYRVESUMCHYMJ-UHFFFAOYSA-N 450.995 4.394 0 40 JIAB Cc1ccnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 23078057 IEYDEQRPPKVHRB-UHFFFAOYSA-N 461.893 4.102 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 23685756 MHVZTMVLPBHXFS-MHZLTWQESA-N 483.593 4.348 0 40 JIAB O=C(c1ccco1)N1CCN(Cc2nc(O)c3sc(-c4ccc(Cl)cc4)cc3n2)CC1 23936075 OERYLVHGXJHPEB-UHFFFAOYSA-N 454.939 4.268 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)N2CCOCC2)cc1 23989302 GJNYBLSAJVHUJA-HSZRJFAPSA-N 476.602 4.207 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24192901 MEDFWXPVXHBGET-VWLOTQADSA-N 476.573 4.076 0 40 JIAB CCCc1cc(=O)oc2cc(OCc3nnc(C(=O)Nc4ccc(OC)cc4)s3)ccc12 25054466 YGZFMESHZVVXSD-UHFFFAOYSA-N 451.504 4.437 0 40 JIAB COc1ccc2nc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)sc2c1 28838498 QGCQWOKOVKUSNI-UHFFFAOYSA-N 489.600 4.209 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCn3cnc4ccccc43)ccc2C)cc1 29631508 YSPHEXVWKIDRSX-UHFFFAOYSA-N 464.547 4.183 0 40 JIAB Cc1ccc2[nH]cc(CCn3c(C)c4c(=O)n(-c5nc6ccccc6s5)[nH]c4cc3=O)c2c1 30822909 NGANDXWCTXZPJK-UHFFFAOYSA-N 455.543 4.431 0 40 JIAB Cc1nn2c(nnc3c(=O)n(-c4ccc(F)cc4)ccc32)c1-c1ccc(Br)cc1 30955064 IXJTYPDJBWAYTB-UHFFFAOYSA-N 450.271 4.305 0 40 JIAB OCCN1CCN(CCCN2c3ccc(O)cc3Sc3ccc(C(F)(F)F)cc32)CC1 31490050 XVCSDQAFEIGVBC-UHFFFAOYSA-N 453.530 4.014 0 40 JIAB in-vitro COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1C 33631396 BYUPUCNWQHPMGE-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(OC)c3)C2=O)cc1Cl 33699550 BARSVVXSFJCFGP-GIJQJNRQSA-N 462.911 4.041 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 36360212 CUDUEFHBPQXVGB-QFIPXVFZSA-N 454.958 4.364 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3c[nH]c4ccc(Br)cc34)C2=O)CC1 38177763 YJRXKTHAVKMVFV-IUXPMGMMSA-N 462.369 4.225 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)Oc2ccc(Cl)cc21 38834441 FPAUXWJNQHQBAR-NRFANRHFSA-N 458.923 4.298 0 40 JIAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 41024885 QDKVOECBCWQUHA-FQEVSTJZSA-N 483.590 4.059 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(C)cc2)n1 41156923 VQGYROUKOPJJLA-MRXNPFEDSA-N 453.033 4.431 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CCN(Cc4ccncc4)CC3)ccc12 49544536 BSLMCWOYSOFKIQ-UHFFFAOYSA-N 497.595 4.119 0 40 JIAB COC(=O)c1occc1CN(C(=O)Cc1csc(-c2ccccn2)n1)[C@H](C)c1ccccn1 58174371 LDBRAOUQXKADEP-MRXNPFEDSA-N 462.531 4.312 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64985990 KWHARMWCDQUEGK-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1cccc(C(F)(F)F)c1 67217906 KCLQRZABZCKUIC-UHFFFAOYSA-N 463.412 4.011 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)NCc1ccc(F)c(Cl)c1 67291655 JZZUXMHFMGWHSQ-UHFFFAOYSA-N 490.963 4.081 0 40 JIAB Cc1cc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)ccc1Br 67300718 NKPWFRRQYOLMEU-UHFFFAOYSA-N 490.785 4.117 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1OC 67689770 CXKXJAVFMRGLQY-UHFFFAOYSA-N 499.589 4.071 0 40 JIAB COc1cc(C(=O)OCC(=O)c2cccc(Cl)c2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 89424185 LODWJESSPCFZFF-UHFFFAOYSA-N 493.899 4.193 0 40 JIAB Cc1oc2cc(OCCN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc2c(=O)c1-c1ccccc1 101266804 HRMSVZQXQZQTJP-UNMCSNQZSA-N 468.553 4.428 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)c1 108134862 SKHIKEALENWBSU-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 223129138 VZDRPRNHJVEKGG-GOSISDBHSA-N 461.400 4.470 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC 223198706 RMVJUAPCBIMQAF-PGMHBOJBSA-N 491.569 4.302 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 223199171 AMMSCMRRADAKTH-IBGZPJMESA-N 467.404 4.375 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1Br 223670303 OVFUEGXZWATNAB-KRWDZBQOSA-N 461.400 4.252 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224231010 NGDQPGLAQHATNG-VWLOTQADSA-N 489.616 4.237 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(N2CCCC2)cc1 224937337 GXKHGTMNICUEOF-UHFFFAOYSA-N 471.623 4.041 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 225078034 RLLXKAFTMFMNBJ-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225196313 GCLPUKWDDPJKRP-IRXDYDNUSA-N 462.974 4.068 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1)Nc1ccccc1 225512069 FYQUGWATHSVNOO-RPBOFIJWSA-N 469.570 4.189 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225607090 GRZYCIXZUGEMAF-WZONZLPQSA-N 498.023 4.438 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC(C)C 225728759 FUQLJJONIXURHZ-VWLOTQADSA-N 474.601 4.486 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 226051094 ULISHOAMNVNZRC-UHFFFAOYSA-N 465.413 4.422 0 40 JIAB CNC(=O)C1(CC2CCNCC2)CCN(C(=O)C2(c3c(F)cccc3Cl)CCCC2)CC1 257274126 NJRAABZLGTUSLU-UHFFFAOYSA-N 464.025 4.035 0 40 JIAB COc1ccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CCN2C(C)=O)cc1 257290819 QELQCKSWEQIMQL-AREMUKBSSA-N 458.562 4.056 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 260773030 YTGQYKIERMWFJV-CQSZACIVSA-N 465.000 4.269 0 40 JIAB CCc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 260800713 VIFYCKPSZPRHNX-OAHLLOKOSA-N 476.649 4.186 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)c(C)c1 408533793 QTKQRXDQWCOBLC-UHFFFAOYSA-N 450.988 4.457 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408555154 DYYRTUXGBKQXEF-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1C 408584220 NCXJNHXLYRSGOU-INIZCTEOSA-N 486.977 4.194 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)cc1 408584536 QZHSFAJPVVMWLG-HXUWFJFHSA-N 452.576 4.312 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408660770 WWEXIUNOEXXENS-PNKFLCTNSA-N 483.351 4.429 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 408693883 ANMXZIVNCUAJNB-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 408702683 NOWOIHXLDMHPSS-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB COc1ccc(NC(=O)CSC2=NC(C)=C(C(N)=O)[C@H](c3cccc(Cl)c3Cl)N2)cc1 408990828 OJEJTFCUBSKPTC-IBGZPJMESA-N 479.389 4.134 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)c1 409061002 BHNTUUWCMJQYDA-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NC1CCCCCC1 409273155 VYOAPOTWKRKQPB-UHFFFAOYSA-N 450.988 4.036 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 409348963 TXEDQSHDAYCABJ-UHFFFAOYSA-N 457.987 4.000 0 40 JIAB O=C(Nc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 409372652 ZRIBGYBLHCXXGB-CYBMUJFWSA-N 457.777 4.142 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1 409376078 UASQWFXWBDGNMI-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409391904 PCZOZCLLYCEBEE-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 517926351 AIIXTFBZWCTEKP-ZIGQWFFOSA-N 460.574 4.422 0 40 JIAB COc1cccc(OC)c1-c1ccc(CC2(C(=O)N(C)C3CCN(C)CC3)CCOCC2)cc1 585262946 FOJUVPAXWZFDMA-UHFFFAOYSA-N 466.622 4.263 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CC3CC3)C2)cc(C)c1Cl 585284991 BIRIVWQOCZICAN-AREMUKBSSA-N 477.045 4.118 0 40 JIAB Cc1cc(C)n(CC(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)n1 643559066 KHPGVLQTMYBWTF-VWLOTQADSA-N 473.017 4.145 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(Cc3ccc4c(c3)OCCO4)CC2)C(=O)N1 643561925 DYYPDWVMMZVDRD-OAQYLSRUSA-N 464.606 4.350 0 40 JIAB CC(C)CC(=O)N1CCCN(c2ncccn2)CCN(Cc2cccnc2)Cc2ccccc21 643563044 HLSBEPFVGMTVJH-UHFFFAOYSA-N 458.610 4.163 0 40 JIAB CC(=O)N1CCCCCCCCN(CC(=O)N(CCO)Cc2ccccc2)Cc2ccccc21 643576247 ZEFUVMGJWCEPDH-UHFFFAOYSA-N 465.638 4.217 0 40 JIAB COc1ccccc1C(=O)N1CCC2(CCCCOCCN(C)C(=O)c3ccccc3OC2)CC1 643580463 XTHIWEPTWNXUPO-UHFFFAOYSA-N 480.605 4.269 0 40 JIAB CN1CCCCCCN(C(=O)c2ccc(N)nc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582840 BQFDUNCRXDGILY-DEOSSOPVSA-N 486.616 4.442 0 40 JIAB O=C(N[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1)c1c[nH]nc1-c1c(F)cccc1F 1136801175 NPTOSUNRRVEPSD-GFCCVEGCSA-N 452.383 4.262 0 40 JIAB CC[C@@H]1CN(C(=O)c2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C[C@H](C)S1(=O)=O 1157233158 PGYIZHAJDPYQOY-LAUBAEHRSA-N 454.592 4.044 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)NC3CC(C)(C)NC(C)(C)C3)cc1)CC2 1565524736 UMMJXCSRESZGLQ-UHFFFAOYSA-N 494.636 4.333 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc(I)c1OCC 623324 ZKMUESWIDLSFQT-BOPFTXTBSA-N 493.297 4.442 0 40 JIAB CC1=NN(C(=O)c2ccc(I)cc2)[C@](O)(c2ccc(Br)cc2)C1 799733 DDGJBRXMMNEMHJ-QGZVFWFLSA-N 485.119 4.121 0 40 JIAB O=C(CSc1nnc(COc2ccc(Br)cc2)o1)N1CCCc2ccccc21 875927 YWJDGZVBXRCTGV-UHFFFAOYSA-N 460.353 4.483 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 885252 JQZJFJCNBVSYMM-FQEVSTJZSA-N 479.602 4.310 0 40 JIAB COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc(OC)c1OC 919593 KHPKBYYILFXKNF-PXAZEXFGSA-N 466.416 4.415 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1c2ccccc2Sc2ccccc21 990810 GICIEVLSVHGTOP-UHFFFAOYSA-N 466.584 4.459 0 40 JIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380533 WGDBKOLIYVBBCO-UHFFFAOYSA-N 478.418 4.495 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c(C(=O)OC)c1C 1895949 YYABUEPXPIGSTA-UHFFFAOYSA-N 491.616 4.244 0 40 JIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c12 2134277 BABZFOMJVLCTAJ-FQEVSTJZSA-N 488.496 4.006 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1OC 2290438 DLJIZWOVRWNCOJ-UHFFFAOYSA-N 481.556 4.357 0 40 JIAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)c5ccccc5C4=O)nc3N2)cc1 2408403 TZZPJLLSHJVKSZ-FGZHOGPDSA-N 469.476 4.373 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O 2417909 MODLVUZKLHNXDP-HXUWFJFHSA-N 481.505 4.446 0 40 JIAB COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1OC 2445321 GVBHWWHKMMCYSE-UHFFFAOYSA-N 485.587 4.464 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)CC1 3012925 QSKBUYIJDFFUMW-UZLBHIALSA-N 475.471 4.107 0 40 JIAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nc3ccccc3c2=O)cc1OC 3285836 KJFUYUYETRPXHM-KRWDZBQOSA-N 475.570 4.372 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 3303040 URBABLRANRWSKO-IBGZPJMESA-N 492.597 4.180 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656011 LWAXURAKEQKDDM-DEOSSOPVSA-N 471.465 4.371 0 40 JIAB COc1ccc([C@H]2C[C@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CCN3C2)cc1 5220701 VEJCWCSDKURLNQ-JRGCBEDISA-N 455.551 4.146 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)cc1 8438535 ZXIWIMYMVFOCFC-MKWGYRPRSA-N 494.572 4.026 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)cc1 9063345 IHFRAICMSIMSMA-UHFFFAOYSA-N 464.031 4.221 0 40 JIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9205330 DWJBXHGLHLKUIM-VWLOTQADSA-N 452.530 4.002 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1cccc(-c2nc3ccccc3s2)c1 9216965 YMWMIROYHCSMIW-AREMUKBSSA-N 484.537 4.132 0 40 JIAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9222872 BQIOXESDQHWFBX-INIZCTEOSA-N 468.541 4.430 0 40 JIAB O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)NN1C(=O)NC2(CCCCC2)C1=O 9367238 HWIUJNIDNQQGRA-UHFFFAOYSA-N 487.632 4.245 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(OCC)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9378225 ADQDQPJUDAZJNX-UHFFFAOYSA-N 484.622 4.201 0 40 JIAB Cc1c(C)n(C2CCCCC2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 9547737 UTGAOIZPTLZXES-UHFFFAOYSA-N 456.550 4.430 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1ccccc1OCc1ccc(F)cc1 9662920 PKGFMWPBXJUMQE-HMAPJEAMSA-N 477.517 4.266 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 9697786 WEHMSUUWMBNELH-UHFFFAOYSA-N 465.604 4.384 0 40 JIAB Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc(C4CC4)n3N)n(-c3ccccc3)n2)cc1C 9869125 VFJQHWCWOGGDDD-UHFFFAOYSA-N 473.606 4.378 0 40 JIAB CC(C)C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9870691 NGEUGNLTVIHVJY-YLJYHZDGSA-N 496.658 4.156 0 40 JIAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)nc2c1 10218197 UAZODMALVXCGJU-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300618 DTMMFSLKWWHCKJ-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)nc1 10867989 QPXRQQNISTYYTH-CYBMUJFWSA-N 477.530 4.130 0 40 JIAB CCc1cccc2c1[nH]c1cc(NS(=O)(=O)c3cc(N4C(=O)CCS4(=O)=O)ccc3C)ccc12 11906439 ZFPFTSQKQQVBMO-UHFFFAOYSA-N 497.598 4.059 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1OC 12248597 YINZVWOSIUOFJW-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)cc1 12483759 CXYWATHJOQOBHQ-VWLOTQADSA-N 489.503 4.141 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)ccc21 12521693 JVOPWPSHJBXSOO-UHFFFAOYSA-N 467.513 4.270 0 40 JIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(C)C 12586247 SKYKDMQQZHFURG-QFIPXVFZSA-N 493.526 4.334 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N(C3=CCCCC3)C3CC3)nc2c1 12750682 VKJFRVKNICNFEC-UHFFFAOYSA-N 469.607 4.380 0 40 JIAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12977128 SWUHFBMLCYFGFB-HSZRJFAPSA-N 486.634 4.152 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13031381 OHGQRSLQAYQSTM-DEOSSOPVSA-N 463.513 4.100 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c1 13038347 PSJOTRZMJXACAQ-FQEVSTJZSA-N 472.636 4.102 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCCC(C)C)c(Cl)cc1Cl 13095682 HEMHHYAQIMXQRN-UHFFFAOYSA-N 459.395 4.256 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)sc2c1CC[C@@H](C)C2 13148508 NIKKNPXHOPTEDV-OAHLLOKOSA-N 475.586 4.086 0 40 JIAB CCOCCCn1c(SCc2cc(=O)oc3cc(OC)ccc23)nc2ccccc2c1=O 13149703 WHMCSPSIUHXLAH-UHFFFAOYSA-N 452.532 4.230 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501660 GLWFIXAZTRHLJC-UHFFFAOYSA-N 482.581 4.474 0 40 JIAB CCOc1ccc([C@H](C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1 13505973 FODATHOQEBQBMV-AREMUKBSSA-N 496.629 4.231 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)o1 13506011 MGBHQIBRZCIWET-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 13506311 SNSQNTHKRRBCAN-RUZDIDTESA-N 490.629 4.323 0 40 JIAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(Cc2cccnc2)C4)cc1 13735702 TYWQTDDPFFKBFB-UHFFFAOYSA-N 458.470 4.427 0 40 JIAB biogenic O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1nccs1 13880079 UOEHDCOOZNCNIB-UHFFFAOYSA-N 452.542 4.284 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CSc2ccccc2)cc1 16491677 WCEAGECTEXPKIA-UHFFFAOYSA-N 468.600 4.252 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c2ccccc2c2ncn(Cc3ccc(OC)cc3)c(=O)c21 17316054 LBZDDJRGBXFSHG-UHFFFAOYSA-N 482.540 4.446 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19234204 IFSAFGKXKPKCDA-AREMUKBSSA-N 483.620 4.158 0 40 JIAB FC(F)(F)c1cccc(N2CCN(/C=C/c3nnnn3-c3ccc(Br)cc3)CC2)c1 19596880 MRPUXXWYAAVEEX-CMDGGOBGSA-N 479.304 4.237 0 40 JIAB CCn1cc(C(=O)CSc2nnc(CN(c3ccc(C)cc3)S(C)(=O)=O)n2C)c2ccccc21 19925973 UVBFOLKRSJGSKD-UHFFFAOYSA-N 497.646 4.039 0 40 JIAB Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20507001 GYFMCAHBGHDOHY-UHFFFAOYSA-N 464.616 4.096 0 40 JIAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)O[C@@H](C)C(=O)N(c1nccs1)C1CCCCC1)C2=O 21488641 MTYMMWZLLGXLHR-KRWDZBQOSA-N 483.590 4.125 0 40 JIAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3N2)cc1 22579710 QJNWUPKMMKZQKJ-IKGGRYGDSA-N 467.923 4.425 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1 22711711 CMKXAIQLUFAFFD-RUZDIDTESA-N 475.539 4.312 0 40 JIAB O=C(CSc1nnc2nc(O)c(-c3ccc(Cl)cc3)nn12)Nc1ccccc1C(F)(F)F 22720357 QZQGTZFPJGHKCM-UHFFFAOYSA-N 480.859 4.295 0 40 JIAB Cc1c(NC(=O)CCCn2cnc3ccccc3c2=O)cccc1C(=O)N1CCc2sccc2C1 22973841 IWRIVTJNNXVWLV-UHFFFAOYSA-N 486.597 4.384 0 40 JIAB O=C(NCCCN1CCOCC1)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 23109655 YKCYILQGWICNTE-UHFFFAOYSA-N 464.513 4.072 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2ccc(Oc3ccccc3)cc2)NC(=O)N[C@@H]1c1ccco1 24013945 RWZRPCIHTOUZDN-JOCHJYFZSA-N 462.458 4.100 0 40 JIAB O=C(c1cc(-c2ccc(F)cc2)nc2ccccc12)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24527931 KUPJYHWUAKDHCX-UHFFFAOYSA-N 493.542 4.235 0 40 JIAB Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NS(=O)(=O)c3cccc(Cl)c3)cc21 28049158 PRVLNXXJAFZDTK-UHFFFAOYSA-N 459.980 4.482 0 40 JIAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c(F)c1 32927794 JPAGGBZAZXABMY-UHFFFAOYSA-N 465.761 4.499 0 40 JIAB Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c(Cl)c1 32996149 QGUZATDVGCNWPL-UHFFFAOYSA-N 495.008 4.442 0 40 JIAB COc1ccc(Br)cc1-c1nc(Cn2nnc(C(=O)Nc3ccccc3C)c2N)c(C)o1 33291645 FXXYKUNWABNMAW-UHFFFAOYSA-N 497.353 4.204 0 40 JIAB Cc1nc(NC(=O)Cc2nc(-c3ccccc3)oc2C)sc1-c1nnc(S)n1C1CC1 40059537 NNNZEKVLXZCBNX-UHFFFAOYSA-N 452.565 4.478 0 40 JIAB COc1cccc(Cn2nccc2NC(=O)COc2ccc(Oc3ccccn3)cc2)c1OC 40060275 JNXJZEGHYUOCIN-UHFFFAOYSA-N 460.490 4.153 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)c(F)c1 40152626 XQSZLKOHPMLKBB-CHWSQXEVSA-N 473.364 4.011 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)cc1 41077244 LSSIOULOQVGKAV-UHFFFAOYSA-N 481.892 4.257 0 40 JIAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)cc3Cl)=NN12 51329964 ODCHZLZBOHDCIR-LJQANCHMSA-N 466.390 4.289 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(C)C1CCCCC1 57594991 WWCLVVQMJZRWIT-QFIPXVFZSA-N 468.602 4.031 0 40 JIAB C=C1c2ccccc2C(=O)N1CCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58082995 POZQUEMQVHXKSA-UHFFFAOYSA-N 466.585 4.464 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 59427891 IKFIHRMCUPSFMT-DLBLZJNESA-N 460.599 4.230 0 40 JIAB O=C(c1cccc(F)c1)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1 64789616 KTPKDMYOIHOJKS-UHFFFAOYSA-N 491.544 4.276 0 40 JIAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(Oc2ccccc2)cc1 71328283 FGVABIJFOZOERH-UHFFFAOYSA-N 467.485 4.494 0 40 JIAB Cc1nc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2CC(C)C)sc1C 72191805 QKPKVWCLDUCGMS-OAHLLOKOSA-N 472.640 4.229 0 40 JIAB COc1ccc2cc(CNc3ccc4c(c3)N(C(=O)CN(C)C)c3ccccc3CC4)c(=O)[nH]c2c1 72336289 STCLMGQKTYRQID-UHFFFAOYSA-N 482.584 4.474 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C 97987478 SDBRFQAVIMZFCS-HYARGMPZSA-N 480.561 4.463 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1cc2ccccc2s1 97997193 NYDYIVDOPQHHGF-VXLYETTFSA-N 452.513 4.096 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 100587374 FHWYVIJGQZWILE-SNHGZMDHSA-N 490.581 4.367 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1 101174933 KNMXIGAYTQZILS-LTEYYHEHSA-N 490.606 4.128 0 40 JIAB CCCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077323 XKXBJHKSGAGINR-HYQODAJXSA-N 455.554 4.209 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 102212435 FUQMSFDUKMSWOU-XSLAGTTESA-N 489.617 4.320 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)n2C[C@@H]2CCCO2)cc1 103249521 JKFNJZBCROPOHH-KXBFYZLASA-N 478.574 4.163 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 222490421 METMJMBTCIUGPT-XMSQKQJNSA-N 454.567 4.079 0 40 JIAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 222915581 ZNASCMRVPZWJFU-HNNXBMFYSA-N 493.423 4.224 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 223199980 VTCXIPDLEWCHQC-INIZCTEOSA-N 468.963 4.181 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223330129 NCYQPOZJVBRVIV-IRBZQWRBSA-N 463.559 4.280 0 40 JIAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223558929 ODTDZVYRZYCDRQ-MHZLTWQESA-N 460.574 4.161 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780468 SBPMXHIHDLRZTD-FQEVSTJZSA-N 468.575 4.137 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 224946244 ZNZHBNLPLUPKSK-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225450884 MQBJHYVXXBKWNN-FGZHOGPDSA-N 483.663 4.495 0 40 JIAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 250544038 XIHHRGULZMTWBY-MPGHIAIKSA-N 453.391 4.494 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cccc(-c4cnn(C)c4)n3)CC2)n1 257246153 ISTZVEKHTLZYOP-UHFFFAOYSA-N 454.534 4.393 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408536388 ZFOBWXKRGGRFTD-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)c1 408552800 NYOFJBQYTWINOF-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CCn1c(S/C(=C\c2cc(OC)ccc2OC)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634213 SEBPMHXFOUKDPM-NDENLUEZSA-N 471.535 4.217 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3C)C(=O)[C@H]2C1 408673456 WWHONOWPNMVTNA-PUHATCMVSA-N 486.568 4.416 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3)cc2)c1 408703722 XSWHBBXIMBIKRV-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 408922586 PCFIYIVRPWLQRM-GIDUJCDVSA-N 468.531 4.165 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409359878 OAAIXAFSQWLDKP-UHFFFAOYSA-N 477.512 4.286 0 40 JIAB CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)C2=O)cc1 524731595 DCHHAFMRACMMJM-ZUGAHZRVSA-N 490.648 4.047 0 40 JIAB biogenic CC(=O)N[C@H](CC(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 1848356575 HYDLGDWAGSFCSK-GWGVIPHVSA-N 463.018 4.357 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 879565 ABHKHCMFIRSYEV-JOCHJYFZSA-N 469.582 4.122 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913680 ZVFYUPMFKNSUJD-UHFFFAOYSA-N 490.610 4.275 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12 2148710 IQSHWVGUUKKJAR-RUZDIDTESA-N 477.538 4.289 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1OC 2394646 ZMWJLDBCTBERJQ-UHFFFAOYSA-N 487.585 4.418 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)cc1 2691683 LAXPXBPAOKMQCI-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 3295639 LSFNHLHNCMKVMD-UHFFFAOYSA-N 455.543 4.381 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCC(C(N)=O)CC3)c2c1C 3298648 BWVZISVNVMKJBZ-UHFFFAOYSA-N 470.620 4.170 0 40 JIAB O=C(OCC(=O)c1ccc(Br)s1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3299808 NTQNXQNWHMQZAK-UHFFFAOYSA-N 494.388 4.029 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)c1 3455076 ACAZFUDOSUDTNU-UHFFFAOYSA-N 473.929 4.044 0 40 JIAB O=C(COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1Cl 3530108 KLGIGWCPEBRJGA-HSZRJFAPSA-N 498.988 4.200 0 40 JIAB COc1ccc(OC)c([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2)c1 4201278 HVLFOCYHLOBBQX-QFIPXVFZSA-N 482.558 4.261 0 40 JIAB O=C(CCCCCCCCC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1 4778015 USFIIRXXIAFYEP-UHFFFAOYSA-N 488.636 4.084 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccc(OC)cc2)s1 6135539 DJQNXIAUOCSTQM-UHFFFAOYSA-N 499.597 4.172 0 40 JIAB FC(F)(F)c1ccc(N2CCN(c3ncnc4c3nnn4Cc3ccccc3Cl)CC2)cc1 8680814 VYHOVKDOHANTRU-UHFFFAOYSA-N 473.890 4.268 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1OC 8684493 ODVRZDGYVBUNSQ-UHFFFAOYSA-N 492.586 4.457 0 40 JIAB CCc1cccc2c(C3=CCN(CC(=O)N(c4ccccc4)[C@H]4CCS(=O)(=O)C4)CC3)c[nH]c12 8750197 UMMXIRMEKNDFSE-QHCPKHFHSA-N 477.630 4.040 0 40 JIAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1OC 8904014 JPJQMQDJHGAPDX-UHFFFAOYSA-N 491.525 4.410 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918133 XWFVDUHNKKOMRP-LJAQVGFWSA-N 494.551 4.347 0 40 JIAB biogenic Cc1nn(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)c(C)c1Cl 8965656 PHAVKGYSQFEMRH-UHFFFAOYSA-N 458.971 4.179 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 9010717 FRNFZFQMURXSSU-HNNXBMFYSA-N 462.531 4.116 0 40 JIAB CC(=O)Nc1ccc(C(=O)OCC[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 9120039 KXTFSHQCBNJISR-DEOSSOPVSA-N 466.559 4.220 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1 9172930 RBOCMMJNWOCOJH-UHFFFAOYSA-N 452.532 4.058 0 40 JIAB Cn1c(=O)c2c(nc3n(Cc4ccccc4Cl)c(-c4ccc5ccccc5c4)cn23)n(C)c1=O 9282322 URULHJMWYGNSOB-UHFFFAOYSA-N 469.932 4.208 0 40 JIAB C[C@H](Sc1nc(-c2ccccc2)cs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9284586 KQNWQJMFNMDHRX-NSHDSACASA-N 451.495 4.463 0 40 JIAB COc1ccccc1OCCSc1nnc([C@@H](C)NC(=O)c2ccccc2Br)n1C 9289727 ABILTDWREUFACW-CQSZACIVSA-N 491.411 4.248 0 40 JIAB O=C(N[C@H](c1ccccc1)C1CC1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9321990 XDIOKWXSSHGHOW-AREMUKBSSA-N 493.604 4.218 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)s1 9324697 JDDGMCGXUFVOBW-UHFFFAOYSA-N 476.396 4.380 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cccc(Cl)c2Cl)NC(=O)N[C@@H]1c1cccs1 9377013 UYMDLUROKXMCAQ-MRXNPFEDSA-N 455.319 4.083 0 40 JIAB COc1cc2c(cc1OC)[C@@H](COc1ccc(F)cc1)N(C(=O)COc1ccccc1)CC2 9391251 FWCREBKMFNFVAZ-HSZRJFAPSA-N 451.494 4.427 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)cc1 9413412 UBSQMEKXDUTLOQ-GCJKJVERSA-N 452.551 4.118 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(c5ccccc5F)CC4)ccc3c2=O)cc1 9422473 CXEYDARRTUFSCD-UHFFFAOYSA-N 488.515 4.335 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccccc3Cl)c2)cc1 9441764 YOIBOJVLZUYOOP-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9664420 KLGVHMAQXPMIFW-UHFFFAOYSA-N 493.633 4.489 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)cc1 9715000 OZHSBUFZFNKTBI-UHFFFAOYSA-N 499.614 4.178 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1OC 9752744 BHCJIEKOYZPSNP-AREMUKBSSA-N 460.555 4.492 0 40 JIAB CCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2sc(CC)cc2c1=O 9783022 WTBBAZQWMQTYGE-UHFFFAOYSA-N 491.436 4.493 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2[C@H]1c1ccccn1 9806029 ZJKWOLWNECVTIV-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB CCn1c(SCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)nnc1C1CC1 9874127 PEAKZGLQUZRARB-UHFFFAOYSA-N 474.656 4.012 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC[C@@H]1C 9956445 ZXYJWMFLVAGWNM-QFBILLFUSA-N 460.621 4.225 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 9972474 QIBGMBGZAWOBJY-DZBQEORWSA-N 457.914 4.057 0 40 JIAB COc1ccc(-n2c(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc2-c2ccncc2)cc1 11151883 OSWYBTRLURCHBB-FGTMMUONSA-N 451.596 4.323 0 40 JIAB CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc21 11421501 CPQSPDXLMNJOTP-UHFFFAOYSA-N 450.486 4.264 0 40 JIAB COc1ccc([C@H]2c3cccn3CCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OC 12344271 PDDUFCSTCGAJFO-QHCPKHFHSA-N 467.522 4.168 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc(C)c32)cc1 12360983 KQUXKYDVPGGICZ-MHZLTWQESA-N 489.572 4.038 0 40 JIAB COc1cc(-c2nc(C)c(C(=O)N3CCO[C@@H](c4ccccc4)C3)s2)cc(OC)c1OC 12391173 LYCBLLDAVYMHRA-HXUWFJFHSA-N 454.548 4.358 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)cc2)cc1C 12583267 LYBUXHSRPAMFNX-UHFFFAOYSA-N 479.602 4.432 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 12745525 AGZYTPJWEYKCJR-RUZDIDTESA-N 479.602 4.053 0 40 JIAB C[C@H](NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1cccc2ccccc12 12769765 PCMFMEIBZFHNGN-KRWDZBQOSA-N 451.573 4.369 0 40 JIAB CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1OC 12808989 HGVNYCBWLXYDTC-SIGOSDGXSA-N 483.638 4.249 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1cccc2c1CCCC2 12871320 UEPIADUVJMMOTM-QHCPKHFHSA-N 461.591 4.259 0 40 JIAB COCCNC(=O)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 12946365 IUWAQOLPSFKYJO-RCCKNPSSSA-N 454.910 4.142 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 13649134 HRWJOWGILHEUIE-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13680169 GCJVMUWYWUKWLO-UHFFFAOYSA-N 483.403 4.201 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 13758697 WOZGKYCPGVXNOE-YCRPNKLZSA-N 455.894 4.188 0 40 JIAB C/C=C/c1ccc(OC[C@@H](O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c(OC)c1 14290049 VWELICCEUXUWCN-XFHFFWBUSA-N 492.597 4.492 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)cc2C1=O 14399740 GJXWONNOTBBXRO-HSZRJFAPSA-N 468.488 4.188 0 40 JIAB CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1CCCCC1 15624472 SZYYDIDQOCUCGW-UHFFFAOYSA-N 450.004 4.135 0 40 JIAB O=C(O)c1cc(I)ccc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 16383841 SZEIMALRMFCWTF-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)c1C 16644358 IWWKFHGVRKGREN-UHFFFAOYSA-N 491.657 4.206 0 40 JIAB C[C@H](OC(=O)c1cc(-c2cccs2)nc2ccccc12)C(=O)Nc1sccc1C(N)=O 16911834 LAYMVMGFXYRTLU-LBPRGKRZSA-N 451.529 4.308 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 17126101 TYYLUZGZXHKKLO-UHFFFAOYSA-N 465.962 4.175 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243492 NNXPFKUVVPZYFN-QHCPKHFHSA-N 486.507 4.424 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 19315984 VTUKBUQIVDRUMB-CYBMUJFWSA-N 483.663 4.204 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19973212 BVGDZXSLWBMOEP-SANMLTNESA-N 499.663 4.415 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)cc1C 20018187 CKDKQVHXEIPVDB-QGZVFWFLSA-N 462.637 4.004 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 20595040 JWQHYHGPUWRGLJ-UHFFFAOYSA-N 482.396 4.300 0 40 JIAB COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 21270234 RNGGCDLSBLMUCY-LDADJPATSA-N 493.497 4.225 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)OCc4nc5ccccc5s4)c(=O)c3s2)cc1 22021220 MJAZHRXRXIJYAP-UHFFFAOYSA-N 463.540 4.487 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)cc1C 22428154 UHALDAJJNWJMBV-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 22566997 ABIIFTKPYPZYQT-UHFFFAOYSA-N 459.527 4.403 0 40 JIAB Cc1cc(CN2CCN([C@H](C)C(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)CC2)no1 22785198 COLQTOWMFUPGSB-WZONZLPQSA-N 481.984 4.113 0 40 JIAB Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)[C@H]3COc4ccccc4O3)nc12 22997952 UXWGHMUVPVVRDY-HXUWFJFHSA-N 488.009 4.153 0 40 JIAB Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 23052388 NTNPNCGJHWQXOC-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 23351850 YFYPMXXARYZCKQ-GOSISDBHSA-N 472.622 4.200 0 40 JIAB Cc1cc(NCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)ccc1N1CCCC1=O 24831572 TXBJBACPVRDJCG-UHFFFAOYSA-N 498.649 4.046 0 40 JIAB CSCC[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)Nc1ccc(F)c(Cl)c1 25106816 POYRIGWRVMCGIK-MRXNPFEDSA-N 450.923 4.357 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CCCNC(=O)C34CC5CC(CC(C5)C3)C4)c(C)c2)CC1 29375421 WUMRRLMKQMPBDG-UHFFFAOYSA-N 466.670 4.188 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccccc1 30869538 NCACPLGXPHZVGU-OAQYLSRUSA-N 479.440 4.258 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3noc(-c4ccc(F)cc4)n3)c2)cc1 32609623 MAUNTSAZNOXQSS-UHFFFAOYSA-N 452.467 4.302 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(I)cc1)C2=O 32636515 WKBSDGKPYNUBEV-UHFFFAOYSA-N 497.377 4.147 0 40 JIAB CCOc1cccc2cc([C@H](C)NC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)oc12 32802157 GVAMTBKREIPJSM-FQEVSTJZSA-N 478.593 4.475 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3sc(COc4ccc(F)cc4)nc3C)CC2)cc1 32895909 JSCSZCYHPVVRAD-UHFFFAOYSA-N 455.555 4.136 0 40 JIAB Cc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4ccccc4C(F)(F)F)nc3s2)cc1 32996036 KBZFANWMZLFCQB-UHFFFAOYSA-N 459.453 4.467 0 40 JIAB Cc1c(C(=O)N2CCN(c3ccccc3)CC2)cnc2c(-c3ccc(Br)cc3)cnn12 38829623 RUJGANIGZGYHET-UHFFFAOYSA-N 476.378 4.430 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 44844183 FZUYKYIJAKAPLD-UHFFFAOYSA-N 488.606 4.183 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 44947958 CWSRRDBJTFAHDT-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB O=C(c1ccccc1)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974643 OFLSYEXSUPQAMC-UHFFFAOYSA-N 491.544 4.276 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 59475221 GSPXGFWICKHYBJ-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3Cl)n(CCc3ccccc3)c(=O)c21 64817061 IZQNCUOBQPAERM-UHFFFAOYSA-N 496.036 4.226 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccccc3Br)n2)cc1OC 67208066 DOJXYIKPRTWINC-UHFFFAOYSA-N 497.349 4.301 0 40 JIAB COc1cccc(CNC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)c1OC 67289926 REKMXUDRAAWNRF-UHFFFAOYSA-N 462.575 4.439 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 100150996 FVFJFGYYZOBLJG-NRJIGUHDSA-N 487.559 4.379 0 40 JIAB COc1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)c(S(=O)(=O)N2CCCCC2)c1 102186861 FMGFUNIEWXDXMH-TWVWUCKLSA-N 467.031 4.386 0 40 JIAB CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3cccc(OC)c3)N2C1=O 106420294 FJCFSTQVNPVUJS-BXTJHSDWSA-N 450.564 4.460 0 40 JIAB CCOP(=O)(OCC)[C@@](F)(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 205599281 JKRPHEFTQXZHHA-IBGZPJMESA-N 478.500 4.214 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cc(Cl)ccc3C)S(C)(=O)=O)s2)cc1 223013109 QTDOXULQVIXHOY-UHFFFAOYSA-N 495.026 4.360 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)cc1 223871339 CEFQTIRMYQECKD-HXOBKFHXSA-N 458.530 4.334 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCCCC1 224100188 OHOXYOQSXGNVDB-GOSISDBHSA-N 472.607 4.155 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc(Cl)c(C(F)(F)F)c1 224905468 ZPJZMTPKKSPHHZ-UHFFFAOYSA-N 475.920 4.364 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)s1 224937756 ZZHWPUDEXDPJBH-UHFFFAOYSA-N 462.622 4.019 0 40 JIAB CCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225167891 SBIQENNRBVXLQB-XLNRJJMWSA-N 480.586 4.294 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 225344526 ZMZMGOKPTYWCEB-SANMLTNESA-N 498.620 4.348 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 225548322 JIESACMLWSYRDN-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Cl)c4)no3)ccc21 225720110 QOISDUMPCHTAOH-UHFFFAOYSA-N 478.983 4.168 0 40 JIAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226000108 MDSFWAKEODILFY-UHFFFAOYSA-N 468.554 4.451 0 40 JIAB Cc1cccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226003102 OMMRACUDMJHAQD-UHFFFAOYSA-N 456.995 4.198 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CCCC3)n2)C1 226005969 FNJRGBFGCDDFHP-HXUWFJFHSA-N 479.698 4.269 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CNC(=O)c3cccs3)C2)n1 257231898 GIQKGNBWNCJUCF-KRWDZBQOSA-N 484.025 4.061 0 40 JIAB O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2ccc(Cn3cccn3)cc2)CC1 257251353 JQKFSYVNECJKEZ-HHHXNRCGSA-N 486.616 4.244 0 40 JIAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@H](c3cccc(Oc4ccc(C)cc4)n3)C2)CC1 257291847 QIWIKPVJVYSCMT-NRFANRHFSA-N 465.594 4.163 0 40 JIAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)c3ccccc3F)n2)c1 257295113 QXANMQCNOUUENW-QFIPXVFZSA-N 462.525 4.163 0 40 JIAB Cc1cc(Nc2cccc([C@H]3CCCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)C3)n2)[nH]n1 257323228 WJGHKQASZIPOAH-AZUAARDMSA-N 468.602 4.352 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1 408556423 IIVUZDULHYHDQP-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCOc1cc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc(OCC)c1OCC 408573807 OKMAQNJRPCYAFT-UHFFFAOYSA-N 460.581 4.323 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)C(=O)N1CCOCC1 408587345 BOGMDXBUOSVHEW-GFCCVEGCSA-N 493.796 4.074 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408658453 JLKRQXRWFJZGNF-UEVCKROQSA-N 474.557 4.250 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccccc1Cl 408701834 GTYIPJNBJRYGEL-UHFFFAOYSA-N 483.055 4.186 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(OC)c(OC)c3)S2)cc1 408778248 CKQUEUDGHUCXFI-OWMRDYPQSA-N 496.370 4.470 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)c1C 409363277 VJTNEMMHUIROLP-RQZCQDPDSA-N 461.337 4.447 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409388554 DPRQPSKJWQVSRL-UHFFFAOYSA-N 494.569 4.022 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(c2ccccc2F)CC1 409409981 KJUDZZAYDYTEDR-RUZDIDTESA-N 465.550 4.155 0 40 JIAB Cc1cccc(NC(=O)N2CCC[C@H](C(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)C2)c1 589478990 KHIHQIZBSGGXSV-QFIPXVFZSA-N 472.593 4.430 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1cccc(Cl)c1)CC2 1549167085 LQVUWBVNLBFASX-JOCHJYFZSA-N 467.997 4.051 0 40 JIAB COCCOC(=O)N1CCC([C@@H]2CCCCN2Cc2cc(OC)ccc2Br)CC1 2056226209 MXWUXIZSJLVPDL-NRFANRHFSA-N 469.420 4.307 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 905966 CSJZVYOPKYCRGV-MHZLTWQESA-N 485.588 4.286 0 40 JIAB COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC 918928 SMJJDFAZKBTIBJ-UHFFFAOYSA-N 476.982 4.332 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1)c1ccccc1 2074149 NYBGSAPZDOAMFE-UHFFFAOYSA-N 487.585 4.326 0 40 JIAB CCOC(=O)c1oc2cc(OC(=O)N3CCOCC3)ccc2c(=O)c1-c1nc2ccccc2s1 2203904 XNNOLLQGCBVFBO-UHFFFAOYSA-N 480.498 4.077 0 40 JIAB CNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1OC)C1(CCCCC1)Cc1ccccc1-2 2298711 RCBWLTRGJOTBHD-UHFFFAOYSA-N 475.618 4.087 0 40 JIAB O=C(NCCn1cc(SCC(=O)N2CCCCC2)c2ccccc21)c1c(F)cccc1F 2493855 OKKOOZHKUCBDKV-UHFFFAOYSA-N 457.546 4.454 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)c1)N1CCCCC1 2617970 LNBIYRSLUJEAIT-UHFFFAOYSA-N 483.575 4.254 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)cc1OC 2655017 JNRGXXVGABVARN-LJQANCHMSA-N 494.569 4.368 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 3366597 KXKBNFRLKFVWML-UHFFFAOYSA-N 454.342 4.022 0 40 JIAB Nc1c(C(=O)Nc2ccccc2C(=O)O)sc2sc(C(=O)Nc3ccccc3C(=O)O)c(N)c12 3624174 GGHGBFWYTUIXRF-UHFFFAOYSA-N 496.526 4.028 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CCCC4)c(C(=O)O)cc1OC 6905860 PGDYZYDXSHQVKP-UHFFFAOYSA-N 459.549 4.016 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCCO4)cc1 8594439 RPDAFJBQAARQQJ-UHFFFAOYSA-N 489.503 4.171 0 40 JIAB COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4cccc(C)c4)ncc3Cl)sc2c1 8613905 OGJYXMBMNSHUKV-UHFFFAOYSA-N 488.978 4.283 0 40 JIAB COc1ccc(C(=O)NC[C@]2(C)C[C@H](NC(=O)c3ccc(OC)c(OC)c3)CC(C)(C)C2)cc1OC 8742129 OAOTXEIIIYQSJM-PIIWDFAUSA-N 498.620 4.466 0 40 JIAB COc1ccccc1CNC(=O)COc1cc2c(c3oc(=O)c(C)c(C)c13)CCC(C)(C)O2 8791561 LWKUIFVPEIRQTM-UHFFFAOYSA-N 451.519 4.217 0 40 JIAB biogenic O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCCCc1ccccc1)c1ccc2c(c1)OCO2 9104127 AYRIPFDCMKDXGL-SFHVURJKSA-N 463.559 4.293 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N(C)Cc3cccs3)n2Cc2ccco2)c1 9155337 MGIGOCBMTUYZPC-UHFFFAOYSA-N 454.577 4.407 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@@H]2c2cccs2)cc1 9170307 PDPYAAOMDKLEJQ-NTKDMRAZSA-N 472.570 4.046 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(OC)c1OC 9193161 KWNAUAOJMYGBOG-QFIPXVFZSA-N 458.470 4.272 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3C)c2=O)OCCO4)cc1 9225424 JSUWZWRBNVRVJZ-UHFFFAOYSA-N 485.540 4.341 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1cccs1 9314042 YNERMZKFKPWVQA-MRXNPFEDSA-N 455.319 4.083 0 40 JIAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9336602 RGDJVRRAPXPUMB-NRFANRHFSA-N 496.976 4.205 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 9464361 MMKBWNWGCBDHBW-UHFFFAOYSA-N 485.558 4.062 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)Cc2ccc(Cl)c(Cl)c2)c1 9492668 ORYNVLOEGCPOSD-UHFFFAOYSA-N 458.411 4.271 0 40 JIAB CCOC(=O)c1sc(NC(=S)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)cc1C 9634824 ABXVSSUGONPHDW-UHFFFAOYSA-N 469.654 4.381 0 40 JIAB O=S(=O)(Cc1ccccc1)N1CCN(c2ncnc3sc(-c4ccccc4)cc23)CC1 9647316 IBXCELVRXRSFOS-UHFFFAOYSA-N 450.589 4.010 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NC(c3ccccc3)c3ccccc3)nnc2N2CCOCC2)c1 9780321 IVSZJFJMOXZRAP-UHFFFAOYSA-N 499.640 4.410 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3c2=O)cc1 9857316 DEWAQJLGIWHXDV-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2OC)c1 9907933 HHCDNQJFEFORNJ-UHFFFAOYSA-N 487.556 4.087 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccc2OC)c1 9987414 MHBKSDCTNSQVRY-UHFFFAOYSA-N 491.569 4.451 0 40 JIAB CCCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 10016580 ZJVQUCRGSRXCJU-UHFFFAOYSA-N 490.651 4.209 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1 10128304 CKABTDIRXITZGK-OAQYLSRUSA-N 473.392 4.286 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 10325907 BQUGEEAQMIOELI-KRWDZBQOSA-N 464.543 4.256 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 10445818 YYPGNDDKKGBWLW-UHFFFAOYSA-N 478.998 4.498 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)c(C)c1 12180551 DKGOKEDIDDLFPA-UHFFFAOYSA-N 463.559 4.347 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(Br)cc2)c1 12361474 LGZOSCQWGQCFTQ-NRFANRHFSA-N 477.380 4.062 0 40 JIAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3C[C@]21O 12661936 RANIWTSWBUYXQL-LCQPBEMHSA-N 455.639 4.219 0 40 JIAB biogenic CN(C(=O)CSc1nnc(NC[C@@H]2CCCO2)s1)[C@]1(c2ccccc2Cl)CCCCC1=O 12792843 REQAOWQXJZNCJQ-NYHFZMIOSA-N 495.070 4.372 0 40 JIAB COc1ccc(CC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1S(=O)(=O)N1CCOCC1 12804802 UCTHTNXUZBILEQ-UHFFFAOYSA-N 474.623 4.144 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 12816402 RKYBNSQDZKULFW-UHFFFAOYSA-N 458.561 4.094 0 40 JIAB CCCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCS3 13001122 HNBLPCJBXJDODX-UHFFFAOYSA-N 461.634 4.112 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13032489 XCHFDXLNYSDPHU-QHCPKHFHSA-N 463.513 4.243 0 40 JIAB O=C1COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(Br)cc5)c4c3=O)cc2N1 13114728 RNALTRABIVUXOU-UHFFFAOYSA-N 496.342 4.101 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C)cc2)c1C 13115857 IJVWPXKKWBCWMF-UHFFFAOYSA-N 475.570 4.460 0 40 JIAB Cc1nn(C)cc1CNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 13124046 XPUBGXGHRWQPGG-IAGOWNOFSA-N 497.319 4.278 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(C)c2)[C@@H]1c1ccc(OC)cc1 13128933 XVGDGEKOEYKCPA-DHLKQENFSA-N 452.551 4.184 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21 13134534 MKXVUHMXFBLZRG-UHFFFAOYSA-N 472.636 4.208 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13506301 WWAHYFIQBABIDA-XMMPIXPASA-N 476.602 4.015 0 40 JIAB COc1cccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)c1 13672254 VPGJPAKHCYZXLH-IBGZPJMESA-N 450.560 4.177 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1)c1ccc(Br)cc1 13896767 MRGOLZTZTRADNB-OALUTQOASA-N 486.318 4.094 0 40 JIAB CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccc(F)cc2)C1 13941711 BMFJDODJHLHYBM-JOCHJYFZSA-N 473.548 4.128 0 40 JIAB CCCn1nc(C)c2c(C(=O)N3CC[C@H](C(F)(F)F)n4nccc43)cc(-c3cnn(C)c3C)nc21 13960972 FBLLDGBIEZEUCX-GOSISDBHSA-N 486.502 4.209 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(-c4ccccc4Cl)noc3C)CC2)cc1 14094955 USSQZJKZHHDNPC-UHFFFAOYSA-N 473.982 4.149 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1 14129750 RUCSEMLDSVSNBK-UHFFFAOYSA-N 479.650 4.334 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 14271591 XKXMPXLZCGNAEU-CQSZACIVSA-N 459.637 4.198 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 15083314 OUNCNMVXDIZDSP-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1 15320171 GRCYCQZWZMWARW-QFIPXVFZSA-N 491.569 4.334 0 40 JIAB Cc1oc(-c2ccc(Cl)cc2)nc1Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21 15829333 WSNOMAOYESEFBJ-GOSISDBHSA-N 451.910 4.007 0 40 JIAB CCOc1ccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5ccco5)nn34)c(C)o2)cc1OC 16844137 WLVUNWVWUGQZJQ-UHFFFAOYSA-N 479.518 4.341 0 40 JIAB O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 19816322 ZTIDYKDHRPAUQB-UHFFFAOYSA-N 474.970 4.136 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19820380 MZLQBKOHGLNCAJ-DQEYMECFSA-N 485.540 4.369 0 40 JIAB COc1ccc([C@@H](CC(=O)N2CCc3ccccc3C2)N(C)S(=O)(=O)c2ccccc2)cc1 19936185 YVJBDBCGWXFXOR-RUZDIDTESA-N 464.587 4.032 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19941488 OGWSEUPZCKWXKG-XMMPIXPASA-N 489.599 4.019 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)ccc1Cl 20043216 UPRSNVSCRNDPDZ-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 21225394 NHYRQVJXGXKVJI-ZDUSSCGKSA-N 494.978 4.395 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=O)C(C)(C)Oc2ccc(Br)cc2)CC1 21595693 ADNIGNYJMJALTI-UHFFFAOYSA-N 474.399 4.304 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)N(C)C)c3)cc2)c1C 22510260 BNKRJWJLJNCOKR-UHFFFAOYSA-N 451.548 4.058 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)CC1 22536625 OLDKOJJYUUPZFK-GOSISDBHSA-N 462.587 4.038 0 40 JIAB Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCO4)n2)c1 23126843 BBZOIOCILFYEHT-UHFFFAOYSA-N 455.517 4.327 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)cc1 23483416 ZXACABLAXCYFCR-XMMPIXPASA-N 460.965 4.380 0 40 JIAB CN(C)CCCN1C(=O)C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 24193000 NQCWZIGLWWJFQM-SFHVURJKSA-N 469.390 4.072 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 32125112 SMJNYVJEBQBFSG-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB CCN(CC)CCNC(=O)c1ccc(NC(=O)COc2ccccc2Cc2ccccc2)cc1 32958322 CMXIJJFMFCVQKC-UHFFFAOYSA-N 459.590 4.367 0 40 JIAB CCCc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1 33249430 MESDZCBAGWFDQV-UHFFFAOYSA-N 458.580 4.348 0 40 JIAB COc1ccccc1N1C(=O)N=C(O)/C(=C/c2ccccc2OC(=O)c2ccc([N+](=O)[O-])cc2)C1=O 33710763 RIQCQJPOSBMUGM-JXAWBTAJSA-N 487.424 4.329 0 40 JIAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCC(=O)Nc1ccc(C)cc1 34880516 MKQIQAQIPROLLI-UDWIEESQSA-N 489.484 4.116 0 40 JIAB Cc1cc2nc(COc3ccc(NC(=O)COc4ccc(C(C)(C)C)cc4)cc3)cc(=O)n2o1 35378607 LMYAPJUKEBFBOT-UHFFFAOYSA-N 461.518 4.490 0 40 JIAB CCOC(=O)[C@H]1CCCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1 36370385 LAKJKZSIPCJVKY-BBRMVZONSA-N 469.394 4.476 0 40 JIAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)N(C)C2=S)cc1C 39556297 XPFOHOJFLRVESP-IWIPYMOSSA-N 472.614 4.485 0 40 JIAB O=C(Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1)Nc1ccccc1F 41089483 VRKIEKAFDMAPIY-UHFFFAOYSA-N 462.919 4.275 0 40 JIAB Cc1ccc(NC(=O)c2cccc(Br)c2)c(OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089817 BKIKHBGCQQYYSL-UHFFFAOYSA-N 496.365 4.374 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=O)c4cccc(I)c4)c3)nn12 57316899 MLIKLWHDCJTSQM-UHFFFAOYSA-N 475.315 4.272 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc(-c2ccnc(C)n2)c1 58009672 QETHHRGJFPHFRC-XMMPIXPASA-N 471.586 4.490 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)cc1 58864896 LIMLWAWLHBNORA-GTWFGUSFSA-N 468.553 4.466 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccccc2OC)n1 61997045 VSXZBFZLPFFRFF-OAHLLOKOSA-N 469.032 4.131 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3nnn(-c4ccccc4Cl)c3-c3cccnc3)CC2)cc1 67262603 QMUWUEULQVFHCH-UHFFFAOYSA-N 458.953 4.254 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2nc3ccccc3s2)s1 70635057 KJIYXJRPNMTRDV-UHFFFAOYSA-N 499.599 4.308 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101078211 FDMIDSMXACLHQP-FNGVLVINSA-N 491.385 4.052 0 40 JIAB CC[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1)C(=O)c1ccccc1 101231863 QZMZBGTZXZXKEZ-AAALWKFZSA-N 455.510 4.062 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)nc3ccccc3c2=O)c1 107324601 VMRISUYNARFJPL-VDNWNZSNSA-N 463.603 4.427 0 40 JIAB O=C(NC[C@@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 107345265 ZSMVJRBPOUOLDJ-VXKWHMMOSA-N 485.575 4.311 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc2sncc2c1 222775926 YQRZUQMRDIQALC-UHFFFAOYSA-N 467.572 4.101 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223251413 CFYQSFCIFNQVOC-DHIUTWEWSA-N 464.591 4.052 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1C 223566343 LOGAWMWUOQASQF-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 223592503 XXEVRHIGPCGEPE-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 223889155 YHVWJTOCATUEFU-IBGZPJMESA-N 456.558 4.469 0 40 JIAB CN([C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1)S(C)(=O)=O 223893151 TXPMRIUWFUEPQX-OAQYLSRUSA-N 456.951 4.142 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NCC(C)C)ccc1Br 224303159 IDOYTTXNECHAEM-QGZVFWFLSA-N 479.390 4.465 0 40 JIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224621274 PGBFSNRXQCYVRV-IBGZPJMESA-N 481.818 4.467 0 40 JIAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224827125 VHDPRBCQLNXWJF-UHFFFAOYSA-N 467.031 4.206 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)c(Cl)c2)cc1 225265679 IHWXVVGIRAQLBQ-QGZVFWFLSA-N 472.950 4.019 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)c1 225924255 KSSPHBNOZUEWOW-UHFFFAOYSA-N 477.424 4.056 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2c(F)cccc2Cl)cc1 226024413 RTGXCACKYDXEJB-UHFFFAOYSA-N 488.968 4.404 0 40 JIAB CC1=CN2[C@H](NC1=O)O[C@@H]1C[C@H]2O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 245189505 MGEBAZCXJNKAQZ-ASUDMDKOSA-N 468.553 4.128 0 40 JIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@]1(C)C[C@H]3OC(C)=O 257348381 FDUDUOISJCKURU-SEIIERRQSA-N 478.626 4.185 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)c(C)c1 260764007 JHPQSGOTKJBZCU-BJKOFHAPSA-N 472.651 4.246 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 260805390 CCGOQVYYGOPJTM-CYFREDJKSA-N 452.576 4.064 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)c1 408558163 IQOAOYITNJBPDJ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1Cl 408574109 CEKPYHLCRQTFCR-KRWDZBQOSA-N 498.004 4.397 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 408664078 JFQFPCWOFBTHLS-UHFFFAOYSA-N 458.486 4.073 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)c(C)c2)cc1 408674914 MJEDRADFWSQEFX-UHFFFAOYSA-N 476.501 4.490 0 40 JIAB Cc1cccc(C)c1N(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(C)(=O)=O 409028667 PVXACOIJWMXLQL-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409351099 ZKTAORDLCQYSHV-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2CC)c1 409355479 CMNDNPWJIQBXHH-UHFFFAOYSA-N 484.578 4.183 0 40 JIAB Cc1ccc(CN(CC(=O)NCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367196 JXCVKAPMIWCNKK-UHFFFAOYSA-N 450.604 4.428 0 40 JIAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)Cc1ccc2c(c1)OCO2 1615112909 TVHRLAWCFYMJHS-NRFANRHFSA-N 466.578 4.146 0 40 JIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)n1 1848355743 AYTFBHSTUGDAOI-QFIPXVFZSA-N 471.540 4.297 0 40 JIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCN2C(=O)C(C)(C)NC(=O)OC(C)(C)C)n1 2037834913 HNRHXAKXDWDTAY-MRXNPFEDSA-N 460.604 4.260 0 40 JIAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1Br 719769 RKOVZBDFFKGHGM-UHFFFAOYSA-N 498.768 4.067 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2C[C@H]2CCCO2)cc1 904835 CNUYGVYVPDKOIL-OAQYLSRUSA-N 495.605 4.034 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)cc1 927240 CIRKIWOOCCYGSA-UHFFFAOYSA-N 472.593 4.133 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Br)c(OC)c1OC 955511 SYZNJHMDRQZRRH-UHFFFAOYSA-N 492.244 4.289 0 40 JIAB Cc1cc(=O)n2c(C(=O)Nc3ccc(F)cc3)c(C(=O)Nc3cccc(C)c3C)sc2n1 1907007 QBWJHENXEOLYJR-UHFFFAOYSA-N 450.495 4.325 0 40 JIAB CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(Oc3ccc(I)cc3)coc2c1 2132369 NSQPRNQSAUSOJN-UHFFFAOYSA-N 480.210 4.041 0 40 JIAB biogenic Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(C)c12 2134278 BABZFOMJVLCTAJ-HXUWFJFHSA-N 488.496 4.006 0 40 JIAB biogenic O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1c(Cl)cccc1Cl 3377435 PIFAUHJGCMSWFY-UHFFFAOYSA-N 490.320 4.166 0 40 JIAB Cc1cc(C(=O)CSc2nnc3[nH]c4ccccc4n23)c(C)n1C[C@H]1COc2ccccc2O1 3399779 QLZZUFMQUHOUCV-KRWDZBQOSA-N 473.558 4.444 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCCc3ccccc3)nc3ccccc3c2=O)cc1 3446715 QTKPXJXGAHGJOA-UHFFFAOYSA-N 459.571 4.235 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccc(C)cc3)n2C(C)C)cc1 3481633 KIYRFSJHIPDLNN-UHFFFAOYSA-N 467.595 4.032 0 40 JIAB COc1cc(-c2c/c(=N\[C@H](Cc3c[nH]cn3)C(=O)O)c3cc(Cl)c(C)cc3o2)ccc1O 6143453 HPJMLMDISRNTQE-OVKKOYPGSA-N 453.882 4.096 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1 6157245 YQLOVPKILFKNLT-UHFFFAOYSA-N 474.542 4.460 0 40 JIAB CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 6190517 IKZFNIAMQFYRSM-DHIUTWEWSA-N 468.594 4.397 0 40 JIAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OCC)c2c1)S(=O)(=O)c1ccc(OC)cc1 8439091 HDFBYOGZOWGMHL-UHFFFAOYSA-N 459.520 4.449 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(NC(C)=O)cc2)c2sccc23)cc1 8589420 SURCPSIQTNAGKI-UHFFFAOYSA-N 492.586 4.436 0 40 JIAB COc1cccc2cc(C(=O)C[C@]3(O)C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)oc12 8722163 ATMGMYDRAGYPNS-HHHXNRCGSA-N 489.911 4.462 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 8759088 QMZAIHKPQDVOCZ-UHFFFAOYSA-N 462.325 4.407 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccc(OC(C)C)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9282536 RXYZZNCWBNTUBC-ITYLOYPMSA-N 498.583 4.489 0 40 JIAB COc1ccc(N(Cc2cc(C(C)=O)ccc2OC)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9318218 IPFGUONFJMIMKF-UHFFFAOYSA-N 483.542 4.073 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3OC)s2)cc1 9368323 GHKKQSZLXYFPLO-UHFFFAOYSA-N 464.956 4.192 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9369168 BVSYLKMVELWBHB-UHFFFAOYSA-N 474.633 4.257 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3F)C2)c1 9381011 JNYIYSQYKLOXDP-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB C[C@H]1CCC[C@@H](NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)[C@@H]1C 9482954 QTDMETSYTYSLJN-LZLYRXPVSA-N 465.641 4.035 0 40 JIAB CC(C)OCCCn1c(SCC(=O)Nc2nccs2)nc2c(oc3ccccc32)c1=O 9752068 OVOPUVLXYBFNGP-UHFFFAOYSA-N 458.565 4.145 0 40 JIAB O=C(CNc1cc(Cl)ccc1N1CCOCC1)Nc1ccccc1C(=O)Nc1ccccc1 9782078 WTRHFCWJWLUNPI-UHFFFAOYSA-N 464.953 4.480 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)c3ccc(N4CCCC4=O)cc3)s2)cc1 10214835 TYEHQTMZEBOYKC-UHFFFAOYSA-N 454.577 4.261 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 11696245 AREOJVFRJYXJDT-GOSISDBHSA-N 495.630 4.146 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1OCCOc1ccccc1 12137682 VXVBSJHWBZICNL-UHFFFAOYSA-N 466.559 4.181 0 40 JIAB COc1cccc2cc(C(=O)Nc3cccc(C)c3)/c(=N/NS(=O)(=O)c3ccc(Cl)cc3)oc12 12437632 NJQQMCKLCYRYTN-PNHLSOANSA-N 497.960 4.450 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/NS(=O)(=O)c3ccc(C)c(C)c3)oc12 12437670 CEGXXYGSSBVQMA-SGEDCAFJSA-N 491.569 4.413 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12552797 BGRMLHXYBAQBIW-HSZRJFAPSA-N 469.651 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 12619055 HPXHLIFFHAWWCU-UHFFFAOYSA-N 466.378 4.342 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2cc(C)c3ccccc3n2)CC1 12632954 VIUBZRXVISEYQT-UHFFFAOYSA-N 462.619 4.035 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nnc2N2CCCCC2)cc1 12634764 AYRMOMQXCQYKMJ-UHFFFAOYSA-N 492.649 4.030 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12712849 MFBLGIMUORTULF-RUZDIDTESA-N 477.540 4.096 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12745425 LSQRCFDJOSOOPS-DEOSSOPVSA-N 456.608 4.158 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)cs1 12944026 VKDSWWJICUTZLV-KRWDZBQOSA-N 469.494 4.145 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064865 SMTLZOMYUXMONH-URXFXBBRSA-N 464.614 4.206 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccccc1 13068775 DYVQLUSZHYXEQL-KRWDZBQOSA-N 452.532 4.140 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12 13086596 MKQARMVBNUWVEM-IRXDYDNUSA-N 453.612 4.431 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13506153 OSKCVIGKXAOQEP-RUZDIDTESA-N 491.613 4.320 0 40 JIAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13506163 OCSBXRCXLHZEEN-HSZRJFAPSA-N 455.624 4.153 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1)c1ccc(Br)cc1 13896764 MRGOLZTZTRADNB-RBUKOAKNSA-N 486.318 4.094 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14085519 CSPQXRUPKBAZCB-HSZRJFAPSA-N 490.581 4.187 0 40 JIAB CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc1 15783517 KKQDSNFUCYALSJ-FQEVSTJZSA-N 450.564 4.462 0 40 JIAB Cc1sc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2c1C 16047240 QSCHYZPSBMTKGL-UHFFFAOYSA-N 486.641 4.468 0 40 JIAB COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)c1 16957245 QSMKJXKNVDMNJB-OAQYLSRUSA-N 477.542 4.209 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C)c3)nc2O)cc1 17271420 XOKCCBUAHVGLLP-UHFFFAOYSA-N 471.604 4.397 0 40 JIAB COc1cc([C@H]2c3sc(S)nc3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)ccc1O 17835522 FKQLECAQAZHINV-NUJGCVRESA-N 470.597 4.250 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 18204404 ZDTRZFKDGOQDCM-HNNXBMFYSA-N 466.987 4.023 0 40 JIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2 18280919 QQZQZWVJAQTINL-CLPBTSSTSA-N 452.554 4.126 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Br)cc2)c(Cl)c1 20022920 MLPHOAJMIFOKIG-ZDUSSCGKSA-N 489.819 4.047 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CCc2ccncc2)CC1 20676249 KPWKXTMENSTRHH-HHHXNRCGSA-N 470.573 4.128 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1)Nc1ccnn1C1CCCC1 21284421 HJUMDRFDNJOSQH-MRXNPFEDSA-N 458.613 4.228 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231698 LVSSYTKDTFLBPT-UHFFFAOYSA-N 468.575 4.377 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)cc1 22742821 LHQBDJJXGXWROJ-UHFFFAOYSA-N 485.418 4.352 0 40 JIAB C[C@@H](Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 22744668 HZLJUJCGYRKNQQ-OAHLLOKOSA-N 486.644 4.262 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCC3CCCCC3)n2C[C@@H]2CCCO2)cc1 23546903 PPTOJZATKXMNCT-UWJYYQICSA-N 458.628 4.310 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 24570637 XZTMUQYVFZPAJN-QMMMGPOBSA-N 460.111 4.493 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 24572749 AQTSZWCQPLKERD-INIZCTEOSA-N 451.983 4.379 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)ccc21 27008178 LHUBRDQTQFHMAX-UHFFFAOYSA-N 480.590 4.459 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Br 32127575 ORDSQKGDPNGNIW-UHFFFAOYSA-N 460.372 4.015 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=O)N=C2O)ccc1OC(=O)c1ccco1 33527405 CXDKWGREOJNEPP-QGOAFFKASA-N 476.441 4.413 0 40 JIAB COc1cc(C(=O)Nc2ccccc2I)cc(Br)c1OC 33622095 SXBYXOYEFHEQOH-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)CCCC2 40139453 LPYWIJNGGIOPOC-LJQANCHMSA-N 495.579 4.427 0 40 JIAB COc1ccc(CCn2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)cc1OC 40396922 ZHASZOPWYWUEND-UHFFFAOYSA-N 458.493 4.419 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccn2)[C@@]12C(=O)Nc1ccc(Br)cc12 43732515 KBNFQJZNLMAHHU-JKHABCDFSA-N 480.337 4.359 0 40 JIAB O=C(c1ccc(F)cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974809 DCSZPMTXIRVRGY-UHFFFAOYSA-N 499.495 4.008 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2Cl)cc1OC 59516206 XVQSZUDYKHGHQW-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OC(=O)Cc3ccccc3)cc1)CC(O)=N2 72404888 HPLXFNLEYXUIPV-LJQANCHMSA-N 479.500 4.119 0 40 JIAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5ccncc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85889196 BEHVDOBUKFSOBR-DPPWAZSOSA-N 475.633 4.398 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)c(Cl)c2)C1=O)c1cc2ccccc2o1 89904643 SRJPZEJWUYDTTG-VERVWZFWSA-N 460.317 4.384 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)cc1 96113964 YNRRJRCQRJXROH-URXFXBBRSA-N 457.438 4.062 0 40 JIAB biogenic COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2O)cc1 101266813 NSBJRYSKLKEOEM-FPOVZHCZSA-N 498.583 4.118 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N([C@@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2 102276706 VTKNXZSQRWVHRK-YIXXDRMTSA-N 456.542 4.292 0 40 JIAB O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)NC1CC1 102419200 WVQFDUDCWSRXRK-DQCONPEVSA-N 489.410 4.185 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCC[C@@H](C)C2)cc1)S(C)(=O)=O 222861962 CBOILWSKMQVGDC-HXUWFJFHSA-N 471.667 4.121 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F 222882125 HWLVQLNLKOXIGL-RUZDIDTESA-N 480.605 4.454 0 40 JIAB O=C(NCCSC1CCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 223043985 WHCIHFHJDADHNJ-OAHLLOKOSA-N 479.495 4.327 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cccc(C)c2C)cc1 223770214 QTWACKNRVGSTQL-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)c(C)c1 224782642 MZEDGMKEPMPRLL-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224873995 YVLQAKIKQWYOEK-LJQANCHMSA-N 458.574 4.499 0 40 JIAB Cc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)c1C 224875340 HEMXZVYZAIMKIR-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 225381086 OYJOSKLOBHHLOV-OAQYLSRUSA-N 477.399 4.170 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 225528736 FCEYGPJFBPQYHL-CLOONOSVSA-N 480.586 4.146 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 225737319 UVMUPVRVECIRTD-NVXWUHKLSA-N 485.433 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C(C)C)c(OC)cc3C)C2)cc1 260934973 NUJQXMWGJDNPSZ-PMACEKPBSA-N 488.650 4.414 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 408556522 DIEFALRITVNISU-INIZCTEOSA-N 474.966 4.233 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC(C)C)c(Br)c1 408575753 FRYSFKYGUFGYQO-UHFFFAOYSA-N 491.773 4.213 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408650392 BCTJOBJCEIINPS-INIZCTEOSA-N 474.900 4.408 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]21 408665904 ZQHXRTMMXAIAQI-WWEWDKITSA-N 450.922 4.166 0 40 JIAB COc1ccc2ccccc2c1/C=C1\SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409020803 UAZIOKCUJAKLIE-ULJHMMPZSA-N 487.581 4.234 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 409178223 FRLOUPWIYVQKGU-GIDUJCDVSA-N 468.531 4.165 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)c1ccccc1 409352402 VPRRHQZZZDSIOR-INIZCTEOSA-N 450.988 4.207 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 409352500 ZINIKYCPEXFISX-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 523276988 KPQTVQMPGANRSD-IBGZPJMESA-N 487.535 4.332 0 40 JIAB Cc1cnn(CCCOc2cccc(CN3CCC(O)(COc4ccccc4F)CC3)c2)c1 585270690 IDIJJMGSJJOUPO-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB COc1ccc2c(c1)O[C@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CC1CCCC1)C3 2037872745 JBEACGQRQLKOEE-BUUDZMLXSA-N 457.567 4.198 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 972172 CLQQITPJBOEENB-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2cccc(C)c2)cc1 2450884 NBUFPXIWERTYGF-UHFFFAOYSA-N 457.559 4.381 0 40 JIAB O=C(NCc1ccccc1Cl)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1 2975417 HYIDRBQKIRAMDG-UHFFFAOYSA-N 479.945 4.046 0 40 JIAB COCCCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccccc1Cl 3285486 HWPAFGSREVBWNZ-UHFFFAOYSA-N 455.971 4.244 0 40 JIAB NC(=O)CSc1nnc(-c2ccccc2Br)n1-c1cccc(C(F)(F)F)c1 3348165 NKOMFYFWGUGANM-UHFFFAOYSA-N 457.275 4.293 0 40 JIAB O=C(Nc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 3352714 KXFPZBZGSCITSI-JOCHJYFZSA-N 453.951 4.350 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3c(Cl)cc(Cl)cc3C(=O)O)o2)cc1 3366391 JULACDILEJRNJC-UHFFFAOYSA-N 454.291 4.481 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)c1 3445203 IMLCOAFODJNPKA-QHCPKHFHSA-N 475.549 4.397 0 40 JIAB Cc1ccc(-c2nn(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)c(=S)n2C)cc1 8721171 KWVUSHXGGMDNRG-UHFFFAOYSA-N 483.663 4.121 0 40 JIAB CCCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)cc1OC 8845324 HRXIQPSMIRHPNH-VWLOTQADSA-N 465.550 4.470 0 40 JIAB CCn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 8965854 CWUUKXYITZBJQT-QGZVFWFLSA-N 464.576 4.485 0 40 JIAB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3O)nc2c1 9064602 WXMWJVVOJMCULC-UHFFFAOYSA-N 461.499 4.407 0 40 JIAB CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 9090732 UYVLCEWZQURMDG-IOASZLSFSA-N 452.376 4.213 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)[C@@H](c3ccco3)C2)cc1 9218870 JESBFCALIVJPGP-FUFSCUOVSA-N 496.567 4.222 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccc(F)cc1 9272784 WVUUGFDTBUNACW-UHFFFAOYSA-N 466.469 4.098 0 40 JIAB O=C(Cc1ccccc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 9365555 GBWAYSKWVQUTSD-UHFFFAOYSA-N 452.483 4.469 0 40 JIAB C[C@H]1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)C[C@H](C)O1 9377720 GKSCLKVRPYCUOJ-IRXDYDNUSA-N 456.999 4.375 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(OCc3ccccc3)cc2)N1CCCO 9409196 GOFGDOHIEDGNMX-SANMLTNESA-N 455.514 4.289 0 40 JIAB COc1ccccc1CCC(=O)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 9481708 GLLZGZHUPBDDKG-UHFFFAOYSA-N 484.556 4.317 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cc(C)ccc2OC)c1 9491450 ZYSHAUUZUVZWTJ-UHFFFAOYSA-N 459.612 4.277 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)ccc1C 9508585 UHUHXMRVEIMLBP-UHFFFAOYSA-N 468.623 4.399 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 9512439 PJZBDCSVBLZCLG-UHFFFAOYSA-N 477.380 4.232 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1nnc(-c2ccco2)o1 9514366 UYAUHLGQQNCLAY-UHFFFAOYSA-N 459.506 4.433 0 40 JIAB CC(C)[C@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)NC(N)=O 9514935 FBSIIJOWYUHGAO-INIZCTEOSA-N 459.369 4.371 0 40 JIAB Cc1ccccc1CN(C)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 9515141 CHXADVPLBUYIQU-JOCHJYFZSA-N 478.618 4.080 0 40 JIAB O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1cn(CC(=O)N2CCCCC2)c2ccccc12 9519428 NIWMBJRYGWCLIA-UHFFFAOYSA-N 471.601 4.318 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 9594361 OWGDLFBIMXCBDT-INIZCTEOSA-N 459.531 4.220 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)c(C)c1 9595640 PZYVPPUIMPJWRC-UHFFFAOYSA-N 463.559 4.249 0 40 JIAB O=C(Cn1c(Cc2ccccc2)nc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9609460 JWESPCMZEPAPNE-UHFFFAOYSA-N 474.586 4.050 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)cc1OC 9933328 UOQQYDDLTXDVLU-MUUNZHRXSA-N 483.568 4.398 0 40 JIAB O=C(COC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 9958554 LKUYMUFRXJCXLN-UHFFFAOYSA-N 484.867 4.298 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cc(C)cc(C)c2)cc1 10111145 OWBAAHJAPQRONR-UHFFFAOYSA-N 471.667 4.189 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300259 IWUBAYVSOKCCJU-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB CC(C)C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 11228277 QIPZAEBHQJVXGC-GOSISDBHSA-N 460.504 4.263 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cnc(SC)n2-c2ccc(F)cc2)ccc1C 12546237 VCVRFXGFYPOASW-UHFFFAOYSA-N 476.599 4.325 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O 12621247 QJORXKXYPKMVTJ-AREMUKBSSA-N 491.569 4.388 0 40 JIAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccccc1OCCOc1ccccc1 12777566 QQOFJJBGRRJZQE-VWLOTQADSA-N 464.537 4.087 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)C1=O 12794919 RGTOJOXPGIEXMY-RXFWQSSRSA-N 476.602 4.293 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 12811820 WZHVFYHJVCBVJB-UHFFFAOYSA-N 469.545 4.096 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12911875 GNUOBABQXLSQIV-GOSISDBHSA-N 469.632 4.409 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)c1 12998088 WAKSSUBAZQPCKM-UHFFFAOYSA-N 484.475 4.313 0 40 JIAB O=C(CCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccccn1 13501488 FWEFBEVRDJTMDS-AREMUKBSSA-N 492.551 4.361 0 40 JIAB CCc1ccccc1N(CC(=O)NCCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1 13503658 LCXHMIXYRGKHJC-UHFFFAOYSA-N 472.589 4.063 0 40 JIAB COCCCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)cs/c1=N\c1ccccc1 13749753 ZQPFBBIZDMVZTJ-VHXPQNKSSA-N 457.621 4.270 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)c(C)oc3c2)cc1 13756385 FBSRHYNNRKQYPO-MRXNPFEDSA-N 495.528 4.488 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3CC=CCC3)ccc2N2CCCC2)cc1 15766032 NTGPDCXGEGDIOW-GOSISDBHSA-N 455.580 4.391 0 40 JIAB CN(CCOc1cccc(Cl)c1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 16047053 OZBTZFVDKDRVDJ-SANMLTNESA-N 463.965 4.298 0 40 JIAB CC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 16320833 YUZHYFXEWDYGJY-UHFFFAOYSA-N 473.723 4.030 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccccc4)c3c2=O)cc1 16845276 KZVHEEYUHBIVDU-UHFFFAOYSA-N 456.477 4.186 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2c(-c3ccc(C)cc3)csc2c(=O)n1C 16846018 OGCUMQFQPRUKSD-UHFFFAOYSA-N 465.600 4.388 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)c1 17135467 ATGLUYQIILQTDB-UHFFFAOYSA-N 467.533 4.252 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CCCc3ccc(OC)cc3)n2CC)c1 18201283 TYTVLBBUUIXHOC-UHFFFAOYSA-N 482.606 4.389 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2F)c2ccccc2)cc1 19856079 XUIFDNSZEMQSTA-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 20022111 IOZBLEZOPNOZGD-HXUWFJFHSA-N 494.613 4.401 0 40 JIAB Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 20050876 PJDKPYUNRBJEEP-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 20491783 KCWMYNLKFOQJRL-RUZDIDTESA-N 464.587 4.393 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)Nc1ccc(F)cc1F 20574276 FGQAHUNMJVICJL-DEOSSOPVSA-N 483.471 4.022 0 40 JIAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc(F)cc1 21942626 ACYKSQKMIJDXAY-UHFFFAOYSA-N 461.877 4.014 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231924 BWXRYVPWGQSTKP-HXUWFJFHSA-N 482.602 4.226 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 22232985 LJGQLAZBYXYSMB-UHFFFAOYSA-N 488.993 4.010 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 22429212 CECNHQOXOZRZLV-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB O=C(CN1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1)Nc1ccccc1Cl 22797947 OWQDADWONHQRGY-UHFFFAOYSA-N 474.989 4.271 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)NC1CCCCC1 22851570 YHQZOJJEXFRBBM-HSZRJFAPSA-N 468.573 4.050 0 40 JIAB COc1ccc([C@@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 25480561 XXBYDHMMYPBHLF-XCZPVHLTSA-N 455.558 4.284 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 28295081 BHJSDCOHXOKJEQ-JPAACHHSSA-N 490.606 4.123 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(Oc3cnccn3)cc2C)c(Br)c1 32932324 ZKZZMNLUYJBNMA-UHFFFAOYSA-N 492.351 4.317 0 40 JIAB CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3ccccc3)nnc12 32986141 YMXZXZMSWJIDLQ-UHFFFAOYSA-N 461.591 4.419 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 34759347 BWLUYLXPXQOAHQ-UHFFFAOYSA-N 469.586 4.264 0 40 JIAB CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(C(C)(C)C)o1 35442760 HGTDLLIVIZPEJA-FKBYEOEOSA-N 452.647 4.376 0 40 JIAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc2oc(-c3nc(-c4ccc5c(c4)OCO5)no3)c(C)c2c1 38487588 FYQGETILAZEDBC-UHFFFAOYSA-N 455.492 4.217 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1ccc(F)cc1)c1nnnn1CS(=O)(=O)c1ccc(C)cc1 57613817 BWPABZCESRGGBI-XMMPIXPASA-N 479.581 4.164 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 62667491 NRHFFVMDBXGESB-GDLZYMKVSA-N 496.611 4.398 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1C 67218533 WMGDMCJNYQQXQE-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccccc2Cl)c(=O)c1CCO 67301192 PAKHKPOXMXYXIG-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3cnn(-c4ccc(-c5nc(C(C)C)no5)cn4)c3C)CC2)c(C)c1 71768259 LTQFKXBQKNSTCE-UHFFFAOYSA-N 485.592 4.328 0 40 JIAB O=C1c2ccccc2[C@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 71922020 GCZQCHJZDPRVJM-QFIPXVFZSA-N 475.277 4.395 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)no1 139100364 GUNZKVNROFVBTR-UHFFFAOYSA-N 457.870 4.329 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2cccc(N)c2)cc1Br 215671217 KUSVNCZAIUKXLP-STZFKDTASA-N 480.362 4.127 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N(C)CCc3ccccn3)c2c1 215696808 BZEZWLLVRBXFGK-XYGWBWBKSA-N 454.530 4.044 0 40 JIAB COc1ccc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1S(=O)(=O)N1CCCCC1 222915640 ZNASCMRVPZWJFU-OAHLLOKOSA-N 493.423 4.224 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 223412857 FZWQVFRNLUKYOB-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccccc2)c1 223487722 NBOJOFQAZDNHNM-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223705146 MMTGQRDXTXRWDE-LEWJYISDSA-N 485.949 4.229 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(C)(=O)=O)cc1 223847276 AZHGOHCABBKVAC-HNNXBMFYSA-N 493.006 4.035 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 223903528 ANCOYUNFVSCCGX-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224781622 OQHVRQYMZGEWLK-UHFFFAOYSA-N 484.574 4.094 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224833049 QANBSRVGJYNTPK-RUZDIDTESA-N 471.667 4.150 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(OC)c(C)c1 224876149 IVVVLLHIVLVGQQ-JOCHJYFZSA-N 479.042 4.466 0 40 JIAB COc1ccc([C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224929482 VAYYFJWYELFFRM-NOEYKIMYSA-N 466.559 4.422 0 40 JIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 225062238 FLCMKNUQCBBATP-GOSISDBHSA-N 461.400 4.122 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cccc(N(C)S(=O)(=O)c4ccccc4)c3)ccc21 225119830 VHLQZSGOYYHIIL-UHFFFAOYSA-N 467.572 4.160 0 40 JIAB Cc1ccccc1N(CCCC(=O)NCCSCc1ccccc1Cl)S(C)(=O)=O 225312657 YOBVOAZUYOEYEA-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(Cl)cc1 225461041 VYZDKTIOJXRBSZ-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB C[C@H]1COC[C@@H](C)N1CN1C(=O)[C@@]2(SCC(=O)N2c2ccc3ccccc3c2)c2ccccc21 230105815 RQPWZKPRWDFAEG-CUMRGQLISA-N 473.598 4.186 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)o1 257268061 MKAUODIYYKPWSX-IBGZPJMESA-N 455.518 4.146 0 40 JIAB CN1C(=O)C2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)C[C@H]1Cc1ccccc1 257309778 UCIGDQPCZTUFSQ-RUZDIDTESA-N 460.618 4.108 0 40 JIAB C[C@@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257310089 UDQLQQUTEZJNKN-MUUNZHRXSA-N 461.533 4.460 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 260941203 RMMCAQRMCVOZRL-BCHFMIIMSA-N 476.598 4.317 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408549546 ZTXKOPSESFLGNT-QGZVFWFLSA-N 451.548 4.268 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1C 408559272 WIAVQKMWBVVEIW-MRXNPFEDSA-N 481.412 4.196 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 408578714 LQUZPQYIDXOBSZ-FQEVSTJZSA-N 487.556 4.016 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)CC1 408601499 BDFCDMZEAMXQHY-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656415 MGTSGFXPLYPNRV-CFTVHJJUSA-N 492.358 4.276 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(Br)cc1C)N1C(=O)c2ccccc2C1=O 408660048 KSFWTGUQBKJKTI-IBGZPJMESA-N 487.350 4.094 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409125568 BBTXURCMLXUYEJ-IBGZPJMESA-N 495.601 4.412 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 409169281 WNNPGJNILSIEMP-UHFFFAOYSA-N 450.988 4.193 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O 409231839 MUINCSGTUSZESH-CPNJWEJPSA-N 457.504 4.045 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 409388366 LTSIEEGHPAVXAG-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 409389686 IIHWLLLDRHQVNH-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCN1CCCC1)C2 643559232 RMWVUVBMODMHCO-VWLOTQADSA-N 462.034 4.117 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3cccc4[nH]ccc34)CC2)COc2ccccc21 643571977 WAOXXVGVQRNPET-UHFFFAOYSA-N 475.589 4.400 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 899862 JPGCKLLIQSSYMP-HXUWFJFHSA-N 455.559 4.248 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1 931059 YGMRSGOWPVDSMG-DNQXCXABSA-N 464.518 4.231 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br 944171 RCEBPCGCDAHBGY-YCRREMRBSA-N 494.392 4.367 0 40 JIAB COc1cc(-c2noc([C@@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)cc(OC)c1OC 1364135 PRPUBTZDOXSSTD-CQSZACIVSA-N 457.914 4.436 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2094054 YYYPMSQAJPIUTM-HXUWFJFHSA-N 457.548 4.025 0 40 JIAB biogenic COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)N32)cc1 2148197 RJRCPAIETVVTHE-AOYPEHQESA-N 479.536 4.476 0 40 JIAB biogenic CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 2232988 IXJCEFRSLCTOIL-UHFFFAOYSA-N 486.711 4.398 0 40 JIAB COC(=O)C1=NN(c2ccc(OC)cc2)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2427133 YQNPIEBBJCHONI-JOCHJYFZSA-N 471.560 4.004 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)OCc3ccccc3)nc3c(c2=O)SCC3)cc1 2719928 WQVXYVXGELWTLF-UHFFFAOYSA-N 454.573 4.115 0 40 JIAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1OC(F)F 3322831 LALUQEDTVSPBRV-UHFFFAOYSA-N 469.853 4.265 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CCC)CC3)cc2)c1 4121777 KYNGVQKHOISGNC-UHFFFAOYSA-N 482.650 4.441 0 40 JIAB C[C@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2c(c1)CCCC2 8750259 YEALZCAULMPSOF-AVRDEDQJSA-N 477.630 4.424 0 40 JIAB Cc1[nH]c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1Cc1ccccc1 8826031 DSPYQXMDXBEDKT-UHFFFAOYSA-N 499.643 4.297 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCc3c(F)cccc3F)cs2)cc1 8851638 GMJBYWXYLXTZSK-UHFFFAOYSA-N 463.531 4.020 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c(F)c1F 8894371 ASVLRAPHEASWNJ-UHFFFAOYSA-N 493.417 4.251 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 8915898 NIJSTDVOCGITID-HSZRJFAPSA-N 450.535 4.087 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cncc(Br)c2)c1 8987422 JYJUBXVKVBKPAI-UHFFFAOYSA-N 490.379 4.320 0 40 JIAB O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 9127626 SJPXWYKAIROBOA-HMMYKYKNSA-N 456.571 4.420 0 40 JIAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1-c1ccccc1 9142930 UTNIAAGVXXJLFA-UHFFFAOYSA-N 477.512 4.162 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3=O)nnc2-c2c[nH]c3ccccc23)cc1 9157626 MNBJJKIHBGRMAD-UHFFFAOYSA-N 461.547 4.055 0 40 JIAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)ccc1OCC(=O)N1CCCCC1 9206013 JCMPITFFJFKYSS-KDYSTLNUSA-N 493.604 4.222 0 40 JIAB COc1ccc(CCN2C[C@H](C(=O)Nc3c(-c4ccccc4)nc4ccc(C)cn34)CC2=O)cc1OC 9219737 OQRKGXPZAFLMIZ-JOCHJYFZSA-N 498.583 4.357 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)Nc1nccs1 9368168 GJVCIUGWZAJCPZ-UHFFFAOYSA-N 490.817 4.394 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(F)c(F)c3)ccc2C)c(C)c1 9444375 UGKJZNPQTJNSTC-UHFFFAOYSA-N 466.531 4.492 0 40 JIAB Cc1cc(C)c2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc(C)c2c1 9508243 XTDYPEFGIKHYKN-UHFFFAOYSA-N 499.658 4.220 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1 9508267 TVYIWQGJFGVAKH-UHFFFAOYSA-N 461.547 4.289 0 40 JIAB COc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)(c2ccccc2)CC1 9533788 PABWQLYIQQXBDT-UHFFFAOYSA-N 468.550 4.196 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9641900 QMRJYECNGBGRMV-HHHXNRCGSA-N 486.597 4.411 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nc2C1 9714925 HTOKCLDQEMNACF-UHFFFAOYSA-N 473.551 4.490 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C(C)C)cc1OC 9834553 UNBUEDPIGNRSCR-UHFFFAOYSA-N 453.520 4.472 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 9855809 RAHRQOGNQLWKPM-UHFFFAOYSA-N 468.509 4.205 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(OC)cc3c2=O)cc1 9857364 SCMCMXITDISTBM-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)n(-c2ccccc2)n1 9884902 JPJPZTCALQBILJ-CYBMUJFWSA-N 465.604 4.334 0 40 JIAB CCOc1cc(C(=O)Nc2ncc(I)cc2C)cc(OCC)c1OCC 9886597 VYYJNWSKHZRHCE-UHFFFAOYSA-N 470.307 4.443 0 40 JIAB O=C(NCCCn1ccc2ccccc21)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9913303 LCYBCHRSTSLNJO-UHFFFAOYSA-N 490.423 4.008 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 10093823 NCTDKQHIOHDRBY-UHFFFAOYSA-N 475.412 4.317 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCc3ccc(C)cc3C)cc2)cc1 10294681 DGUMSQQEQAUPDP-UHFFFAOYSA-N 478.614 4.347 0 40 JIAB CN(C(=O)c1cccs1)c1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 10816332 USYYXSNLIAYCRF-UHFFFAOYSA-N 483.615 4.452 0 40 JIAB COC(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1 12140953 YCLRNEUBUJUMMU-UHFFFAOYSA-N 476.396 4.444 0 40 JIAB Cc1cc(C)cc(C(=O)NCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)c1 12634489 NUAGBTOLAQXLLU-UHFFFAOYSA-N 485.993 4.435 0 40 JIAB CCCOc1ccc(-c2csc(NC(=O)c3ccc4c(c3)CCN4S(C)(=O)=O)n2)cc1 12754842 UCSYWOYJAHZUDP-UHFFFAOYSA-N 457.577 4.173 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCOc3ccc(F)cc3)o2)c1 12766024 VVAKPQKVZJMIBP-UHFFFAOYSA-N 465.572 4.467 0 40 JIAB CCn1ncc2c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc(-c3cccs3)nc21 12814423 WGVWCMGUWVOSQC-LJQANCHMSA-N 467.620 4.045 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccccc2OC)C[C@H]3C(F)(F)F)cc1 12849296 HQOMIMZMWASFSP-QUCCMNQESA-N 460.456 4.491 0 40 JIAB COc1cc(NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc(OC)c1 12901891 DZIQLYXCWKYFKI-UHFFFAOYSA-N 467.518 4.412 0 40 JIAB biogenic COc1ccc(CN(C)C(=O)CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1OC 13128411 JGXXYVSCALHVGF-UHFFFAOYSA-N 474.623 4.079 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499537 JOJBSVNHEYDMNV-HSZRJFAPSA-N 480.638 4.383 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C)N1C(=O)COc2ccccc21 15019264 JEMVDAXZPDUKCK-INIZCTEOSA-N 473.558 4.186 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CC=CCC3)ccc2N2CCCC2)cc1 15766031 NTGPDCXGEGDIOW-SFHVURJKSA-N 455.580 4.391 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1cc(Cl)ccc1Cl 16384808 MSRFLWKTJRUVBK-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB COc1cccc(-n2c(-c3ccccc3)cnc2SCc2nc3ccccc3c(=O)n2CC(N)=O)c1 16678788 RBUTUPXHEPDSDV-UHFFFAOYSA-N 497.580 4.035 0 40 JIAB C[C@@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 16684604 RJSXVWKJKJNQDZ-LLVKDONJSA-N 455.442 4.114 0 40 JIAB CSCC[C@@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18008199 NGEXPXBTNLOQIS-PKFSMUTISA-N 474.626 4.013 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1 19820206 MYVXJURWXDCFEC-DNQXCXABSA-N 455.514 4.360 0 40 JIAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(OC)cc1 19898822 WBIJSUXUVLLCHC-JOCHJYFZSA-N 459.502 4.090 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)cc1C 20015234 QSUXKDXSVHJZJU-UHFFFAOYSA-N 470.566 4.040 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 20112411 STWMTUATOVQWHD-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 20451006 MZLGXEAFPXNENL-FQEVSTJZSA-N 472.529 4.384 0 40 JIAB Cc1ccccc1OCC(=O)Nc1ccccc1SCc1cc(=O)n2c(ncn2CC(C)C)n1 21797509 DWKISSRQPJRGDU-UHFFFAOYSA-N 477.590 4.165 0 40 JIAB O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 22615456 PPPVZHOOKZEVSH-GFCCVEGCSA-N 482.933 4.382 0 40 JIAB CCC[C@@H](NC(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1 23562849 ZVUNXELOIKHKSY-KBXCAEBGSA-N 479.606 4.243 0 40 JIAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)ccc1Br 24611470 DFHFOOVKHHPRBZ-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)n3c2nc2ccccc23)cc1 30937550 WBYMCUGYNGGPMN-HSZRJFAPSA-N 458.493 4.343 0 40 JIAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)NC(C)C)nc2sc(CC)cc2c1=O 32809258 BBBHIHALJKXPLR-UHFFFAOYSA-N 472.636 4.299 0 40 JIAB Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)CC(=O)N2 36366256 RKFJNKRHHZNLFH-ZDUSSCGKSA-N 456.289 4.305 0 40 JIAB CS(=O)(=O)Nc1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)ccc1F 40050921 MXKWDWVDIVHBEG-UHFFFAOYSA-N 456.524 4.364 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1 44901985 YCOKINBESXIQPO-HNNXBMFYSA-N 483.403 4.007 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)s1 54360565 XNLGCMPMTPIWIX-UHFFFAOYSA-N 480.999 4.189 0 40 JIAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)cc(Cl)c3)c2=O)c1 67694969 HFEQEGVWTQWGFU-UHFFFAOYSA-N 490.368 4.227 0 40 JIAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(Cl)cc5)no4)ccc3c2=O)c1 85601873 RCCLMANXUGFTLF-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n(C)c2c1C 100821317 MDCXKDQUARPGHL-WCWDXBQESA-N 457.621 4.162 0 40 JIAB c1ccc([Sn](Oc2cccc3cccnc23)(c2ccccc2)c2ccccc2)cc1 195998070 IZZZBUXADCIOKL-UHFFFAOYSA-M 494.182 4.281 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 209665665 CDBBYWHGYWFBGU-SFHVURJKSA-N 456.539 4.297 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 222540653 ZIUPSYYKYWDIDG-JOCHJYFZSA-N 462.974 4.068 0 40 JIAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223212962 GRLKJQDPUVLYAN-RUZDIDTESA-N 482.983 4.160 0 40 JIAB COc1ccc(N(CCCC(=O)NC(C)(C)Cc2ccccc2)S(C)(=O)=O)cc1Cl 223419810 GAPRSSGCPGWSRF-UHFFFAOYSA-N 453.004 4.032 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1ccc(Oc2ccccc2)cc1 223692347 GXZIRWNDFWTAFD-UHFFFAOYSA-N 474.966 4.094 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1F)c1ccc(F)c(F)c1 223712600 PRVJMZMZWXPGOE-UHFFFAOYSA-N 465.291 4.051 0 40 JIAB CCCSc1nnc(NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 223918649 SYCHQBOCHUBVCT-CYBMUJFWSA-N 463.050 4.185 0 40 JIAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1C 223930415 GTJQIAHQWRVJFE-UHFFFAOYSA-N 465.015 4.186 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 224018575 MIQJHMUAOVEKGX-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB COc1ccc(C(=O)NCc2ccc(C)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224755561 CIMOODCOIBVKPT-UHFFFAOYSA-N 456.539 4.039 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)CC2)cc1 225160755 NDVAEMSMZYZMMP-UHFFFAOYSA-N 487.647 4.133 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(Cl)cc1 225487770 ZOGHUHNAYPMYOB-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225839231 FDYGWDHLFJZKRA-UHFFFAOYSA-N 491.285 4.089 0 40 JIAB C[C@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1 225994635 KTQXDAUSRPBPHC-KRWDZBQOSA-N 460.047 4.401 0 40 JIAB Cc1ccc(Nc2nccc(C3CCC(CNC(=O)[C@H](N)Cc4ccc(F)cc4)CC3)n2)nc1 257219974 DJALPQAPMPPBCL-QETWGEEDSA-N 462.573 4.023 0 40 JIAB O=C(N1CCOC[C@@H](Cc2cn3ccnc3cn2)C1)C1(c2ccc(Cl)cc2)CCCCC1 257238220 HKAUWARCXXQGQW-IBGZPJMESA-N 452.986 4.302 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(C(C)C)c3)CC2)c1 257251852 JSNHZHZLYVOMPV-NYMACZPPSA-N 482.621 4.306 0 40 JIAB CC(=O)c1c(C)nn(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1C 257329679 XKZJPFCTLUQWGS-HXUWFJFHSA-N 495.027 4.285 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)Cc3ccccc3)n2)c1 257333970 YDXYBCVKIMIHQE-VWLOTQADSA-N 456.590 4.177 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1 260901707 NBKCYLSVFLJFQW-PGRDOPGGSA-N 474.598 4.425 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc2ccccc12 408591884 KYNWKSYAHNRNHI-VXLYETTFSA-N 466.877 4.058 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)c3)C(=O)[C@@H]12 408656584 FSLUEJYXCHJPNQ-RBLYABSFSA-N 499.350 4.491 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408664098 YRQPCVSPGXZBDQ-XFQXTVEOSA-N 468.937 4.010 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c1 408669953 WKZUOCHDVUUEJX-SFHVURJKSA-N 456.498 4.456 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408672070 VBUJUNOOWTXMCQ-AGILITTLSA-N 488.584 4.450 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(I)cc4)cc3)C(=O)[C@H]2C1 408687419 UVOSBIGWSFBRGN-MOPGFXCFSA-N 486.309 4.389 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCCC1 408693333 OQOMCLJMFVDLLJ-UHFFFAOYSA-N 457.379 4.107 0 40 JIAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)ccc1Cl 408703940 WOAJIUXZOPDUMZ-UHFFFAOYSA-N 485.389 4.453 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1OC 408714655 UFCRFOFWIJRAAG-GFCCVEGCSA-N 466.321 4.487 0 40 JIAB COc1ccc(Cl)cc1C1=N/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)cc2)C(=O)O1 409003699 JZIUWHDRZZZKIV-MOSHPQCFSA-N 469.902 4.461 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)cc1 409060665 SMKACECABMCMSC-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 409109837 MKLNMLCQNIRUOG-UHFFFAOYSA-N 466.968 4.340 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O)Nc1ccccc1F 409215759 AQPBLFQSYSXUAK-WOJGMQOQSA-N 484.281 4.380 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 409353395 KAZDDEFUFHWTHN-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB O=C(Nc1cc(-c2ccc(Br)s2)[nH]n1)c1cccc(NC(=O)[C@H]2CCCO2)c1 617361861 PSNKJOHZTNIWHQ-CQSZACIVSA-N 461.341 4.271 0 40 JIAB Cc1ccc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)cc1 643570700 IQQYJGSTMLOYQN-UHFFFAOYSA-N 465.638 4.452 0 40 JIAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)CCCOc1ccccc1F)C2 643575480 GKETZIFTYNIHAP-UHFFFAOYSA-N 472.557 4.091 0 40 JIAB Cc1nc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CCC(C)C)CCOCCO3)no1 643580634 QKGKMXMPRBCUAF-UHFFFAOYSA-N 492.620 4.156 0 40 JIAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC(=O)N1CCOCC1 703829 GRRAQBDZRYGMMC-UHFFFAOYSA-N 465.502 4.323 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCOCC1 1004688 UWKLWAXHLLOPLC-UHFFFAOYSA-N 470.161 4.309 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2092052 XKSFFHOCROLMAR-FQEVSTJZSA-N 457.548 4.161 0 40 JIAB biogenic COc1ccc(C(=O)c2cn(Cc3ccc(C)cc3)c3cc4c(cc3c2=O)OCCO4)cc1OC 2691857 XLQCTWQLPNFPLB-UHFFFAOYSA-N 471.509 4.378 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)cc1 2716387 ZTKZZONYVXRMFY-UHFFFAOYSA-N 476.504 4.218 0 40 JIAB COCCNC(=S)N(CCc1c(C)[nH]c2ccc(F)cc12)Cc1ccc(OC)c(OC)c1 2722438 OJEHGOLXONIZPP-UHFFFAOYSA-N 459.587 4.198 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C(C)C)C(C)C)nnc12 3524447 WLSWHKNFSNWPEO-UHFFFAOYSA-N 463.607 4.388 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 4400183 YCQRDFYHFNERSC-SANMLTNESA-N 489.551 4.382 0 40 JIAB Cc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c2ccccc2n1 6182678 CALKZKJQAFVTBB-UHFFFAOYSA-N 467.572 4.447 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O 8451845 RATSDBSYQJWTGX-MOSHPQCFSA-N 461.499 4.159 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n2C(C)C)cc1 8748940 VOSVPFGTHFRFTO-NRFANRHFSA-N 452.580 4.227 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(Cl)c(Cl)c4)cc3)nn12 8832734 JXMAGHIOQGFPIG-UHFFFAOYSA-N 477.402 4.273 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cc1 9053046 ZGVILMFCBYNKNV-UHFFFAOYSA-N 463.353 4.488 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nc(-c4cccs4)no3)o2)c1)N1CCCCC1 9056148 VSMZGLAHWUBLDY-UHFFFAOYSA-N 489.604 4.315 0 40 JIAB CCN(CC)C(=O)CSc1nc(-c2ccc(OC)cc2)nc2c1Cc1c(CO)cnc(C)c1O2 9116213 NQWTVEZXQURDIR-UHFFFAOYSA-N 480.590 4.005 0 40 JIAB CS(=O)(=O)Nc1cccc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)c1 9120113 CUGBANDEROICKX-HSZRJFAPSA-N 457.479 4.162 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)nc12 9205849 AUYJBQYISUHRIB-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1 9264793 CGOHMOUXZIFAML-UHFFFAOYSA-N 453.549 4.042 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)cc1C 9290415 GTADOZXWKRDIQW-UHFFFAOYSA-N 498.992 4.200 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc(C)cc1 9464558 YOGUEJVUOKYNDW-JLPGSUDCSA-N 458.539 4.232 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1cccc(Br)c1 9485431 ZVKNGVMRAYVZNY-DEOSSOPVSA-N 466.331 4.335 0 40 JIAB CSc1nnc(CCCNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)n1C1CCCC1 9533562 DKXAZWHIGOJARI-UHFFFAOYSA-N 475.622 4.271 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)c(OC)c1 9715913 MAKQAHRNINAMGC-UHFFFAOYSA-N 493.512 4.290 0 40 JIAB CCOc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 9739271 VLOPJIRHCIGPKV-UHFFFAOYSA-N 493.585 4.112 0 40 JIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1 10186820 CYMMOLNCMXMDGO-UHFFFAOYSA-N 490.628 4.303 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1C 10315100 QRQLDLACGWCBSA-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1c(Br)cc(Cl)cc1NCC(=O)Nc1ccc(N2CCCC2=O)cc1 10944954 IYMUTUUPEZCPRZ-UHFFFAOYSA-N 452.736 4.289 0 40 JIAB Cc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccc(F)cc2)cc1 11916997 CDMZNJUJOSTLPV-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 12492605 VNBIEIZARPXYMB-UHFFFAOYSA-N 498.508 4.041 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCN(Cc2ccc(Cl)cc2)CC1 12536307 KAAORVKNGISEQW-UHFFFAOYSA-N 484.021 4.489 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3NC(=O)c3ccc(C(C)(C)C)cc3)ccc21 12544900 CWEMNSYQKMZRCO-UHFFFAOYSA-N 479.558 4.482 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1cnn(Cc2ccccc2)c1 12552844 JQDNCUIUZMXPQA-NRFANRHFSA-N 452.967 4.468 0 40 JIAB COc1ccccc1NC(=O)c1ccc(N[C@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1 12607748 JYYOVBCNBNIGDE-OAQYLSRUSA-N 472.589 4.092 0 40 JIAB Cc1ccc(NC(=O)CN2CCC(NC(=O)c3ccccc3Cl)CC2)c(Br)c1 12644454 CRYSRMPMOXZSTH-UHFFFAOYSA-N 464.791 4.244 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC 12709813 PGFIGEWBZZGQDU-FQEVSTJZSA-N 494.592 4.072 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 12849925 JFMHXNQUDYULMA-OAQYLSRUSA-N 454.983 4.321 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc2c(c1)OCCO2 12926982 CTAAZBODYWTLBC-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 13058587 PEOSSJYYSSILSF-OAHLLOKOSA-N 460.596 4.137 0 40 JIAB CCNc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1 13128234 WFCBVLNUWVFUIE-UHFFFAOYSA-N 482.635 4.150 0 40 JIAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1 13368561 PLYYHSVUAMIZLY-UHFFFAOYSA-N 484.965 4.353 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 13498615 GANUVMIOQGIQDU-JTHBVZDNSA-N 482.629 4.047 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686620 MJPWDXWLSRQBLB-QFIPXVFZSA-N 459.612 4.017 0 40 JIAB CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Br)cc(C)c2OC)c1 13946269 XOANEZMMQYMQNR-UHFFFAOYSA-N 477.355 4.032 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)c3ccc(F)cc3F)c2)c(=O)n(-c2ccccc2)n1C 14109554 NGUXGDUXTRPTHW-UHFFFAOYSA-N 462.456 4.267 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N[C@@H](C)c1ccc(Cl)cc1Cl 14200403 JNJODGWEEORRBG-KBPBESRZSA-N 458.411 4.230 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1c1ccc(OC)cc1 14201747 PKLSMFQOAQBJPW-JYFHCDHNSA-N 490.604 4.212 0 40 JIAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)c1 15728305 NTNSWWVTICZKKF-VWLOTQADSA-N 480.973 4.064 0 40 JIAB COc1c2c(cc3c1[C@H](c1c(O)[nH]c(=S)n(-c4ccc(C(C)C)cc4)c1=O)N(C)CC3)OCO2 16972426 HBCMIBFHTOEYPE-HXUWFJFHSA-N 481.574 4.039 0 40 JIAB biogenic CCOC(=O)c1c(CN2CCN(C)CC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 19805434 XJIAHEHNQMWIIL-UHFFFAOYSA-N 486.410 4.326 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1C 20018346 ZCPQOWOXVWOGSU-QGZVFWFLSA-N 465.015 4.325 0 40 JIAB COc1cccc2cc(C(=O)Nc3cccc(C)c3C)/c(=N/NS(=O)(=O)c3ccccc3)oc12 20323687 VOAYBYXRWCSPLQ-RFBIWTDZSA-N 477.542 4.105 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)c(C)c1 20573995 YTVFDKGJOQMEGV-SANMLTNESA-N 475.545 4.361 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1ccc2ccccc2c1 21608338 HYXQTDRYDXLRQC-UHFFFAOYSA-N 473.598 4.247 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)NCc4ccc(C)cc4)c3c2=O)cc1 21883716 GUPBHZNMAHFNKJ-UHFFFAOYSA-N 466.541 4.033 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 22428423 FLSFXHAVNAPSEU-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc(I)c1 22715874 SUMBBYQHXATIJX-UHFFFAOYSA-N 479.387 4.404 0 40 JIAB COc1cc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)ccc(C)c3s2)cc(OC)c1OC 22997825 WAONTRGBRQDPDR-UHFFFAOYSA-N 499.633 4.308 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3nc(CN4CCOCC4)cs3)c3ccccc3n2)cc1 24335982 NOQJJJGKJNQTLL-UHFFFAOYSA-N 460.559 4.451 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cc(C)no3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 24421058 DNVOLZXUSFBCQG-OFVILXPXSA-N 480.517 4.237 0 40 JIAB O=C(NCCSCc1ccco1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109666 CJQXIIRUOSSRKA-HNNXBMFYSA-N 491.462 4.178 0 40 JIAB Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1 27372268 YPJUTUUHLHGOJY-NRFANRHFSA-N 459.472 4.289 0 40 JIAB CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 27975954 OOTYQPCRRNJBQY-FQEVSTJZSA-N 457.577 4.229 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2cc(Br)ccc2OCc2ccccc2)ccc1C 29760518 FFQJCFJBOOHLHH-UHFFFAOYSA-N 489.391 4.497 0 40 JIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)cc1 32721735 VBUHKHADJNCBQM-QHCPKHFHSA-N 451.482 4.358 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32741856 UXVIIXCYSVMTKW-HXUWFJFHSA-N 477.590 4.292 0 40 JIAB Cc1c(C(=O)NCCCN2c3ccccc3Sc3ccccc32)cnn1-c1ccc(O)nn1 32818980 JYKZSCGZNYLODX-UHFFFAOYSA-N 458.547 4.099 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1OC 32901622 MRMUYZGSHOZNDR-OAQYLSRUSA-N 458.505 4.198 0 40 JIAB CCN(CC)C(=O)c1cnc2ccc(F)cc2c1S(=O)(=O)c1ccc(Br)cc1 33249461 QLLWNNOZRRGNBR-UHFFFAOYSA-N 465.344 4.451 0 40 JIAB O=C(COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl)Nc1ccccc1F 33469605 SYRWUEWRDNLGIT-MTJSOVHGSA-N 479.920 4.267 0 40 JIAB CCOc1cc(/C=C(/CCC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)N1CCOCC1 33480657 VDCYBFAHSYRIKH-CYVLTUHYSA-N 496.585 4.338 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33613732 IUVMFLIFRHQSSZ-GOSISDBHSA-N 481.622 4.074 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33643671 OYRYIHGLVZWAHY-GFCCVEGCSA-N 479.940 4.451 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937156 TXRCKTOPGWCNNX-DHIUTWEWSA-N 476.581 4.057 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)c1 40033034 ZXTFXBHXEQMQNF-CMISJSSVSA-N 480.589 4.336 0 40 JIAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Nc4cnn(C[C@@H]5CCCO5)c4)c23)c1 40139277 RZWCETLORMGKFU-KRWDZBQOSA-N 482.635 4.371 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3cccc(F)c3)n2)cc1 41104913 CQPIDMFIGNWCAB-HXUWFJFHSA-N 478.549 4.466 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)c2=O)cc1 48987517 HESJWJRQQNSTFX-UHFFFAOYSA-N 488.569 4.467 0 40 JIAB CSc1ccccc1CN1CCC(CNS(=O)(=O)c2ccc(Br)s2)CC1 49523476 JEWRWAUKMKVZMB-UHFFFAOYSA-N 475.499 4.423 0 40 JIAB Cc1nc(-c2ccccc2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1CCO 67300204 ZWVLGLQVAKENDE-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c2cnc(-c3ccccc3)nc21 95931821 JTHAMOBJPLQRNE-UHFFFAOYSA-N 477.568 4.357 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n(CC)c12 100820379 WSOWJSJCSZJCOG-QXXHGPKRSA-N 487.647 4.283 0 40 JIAB NC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 102766572 VUDBRRRYACQNPY-SBHAEUEKSA-N 482.323 4.143 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 102891219 AEFPDQHBOGSGGK-ZHSNQQFMSA-N 489.881 4.098 0 40 JIAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 103065142 NKLOKYNUFALPND-YZUZCNPQSA-N 470.447 4.370 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 105285609 OIVDZNBFJPJKCS-MFYAZPKGSA-N 464.606 4.007 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 113940519 DRJPZSKQJOGFDG-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@H]4CN(Cc5ccccc5)CC[C@@H]4C)ncnc32)cc1 115999663 GWMBPMUFLFJILW-OFVILXPXSA-N 489.645 4.324 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)c1 197712246 ONPDIOYGVPROFV-UHFFFAOYSA-N 454.552 4.271 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c2ccccc2O1 222968557 GLXFAFFFJNTKGK-QFIPXVFZSA-N 474.623 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cccc4ccccc34)cc2)cc1 223528014 PAHWFYUYURFNFX-UHFFFAOYSA-N 490.581 4.482 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1 224017671 LNYDKJTVMLZPMC-UHFFFAOYSA-N 464.921 4.172 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(c1ccccc1)c1ccccc1 224875163 UMLFBIUSBSEARM-QHCPKHFHSA-N 452.576 4.146 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccc(C)cc3)ccc21 225088984 VRPQBDXMJVKECP-UHFFFAOYSA-N 481.599 4.469 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(Cl)c1 225471507 HVYPCPBZUFCIOD-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)S(C)(=O)=O)c1 225514044 LCUFIBDXZDAWHP-UHFFFAOYSA-N 471.623 4.114 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225538031 MLROQHPZQBPJGZ-DEOSSOPVSA-N 488.650 4.325 0 40 JIAB Cc1cc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)cc1Cl 257219942 DIXWJZOCEPGLIN-YZUZCNPQSA-N 479.932 4.101 0 40 JIAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257331622 XTPDOHDNMAGVNO-OAQYLSRUSA-N 458.562 4.112 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)cc1 408546455 DTJVZEICQDHRIY-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1C 408547252 XPQYHKLBQSLJKK-MRXNPFEDSA-N 473.035 4.300 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408595127 TZCIZAHZWLFOKC-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 408629812 IIOHSURPEASZPN-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408638248 QGTPPRSYGXGOIW-CRAIPNDOSA-N 457.910 4.073 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408641427 LIGAQPQOZUOPNZ-GCNUDQPWSA-N 486.568 4.046 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2CC)cc1 408645894 MKXMPQITDGMGAS-UHFFFAOYSA-N 468.550 4.497 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408666300 YBPUSAWVGAYCBO-UHFFFAOYSA-N 480.439 4.173 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(Br)c(C)c1)N1C(=O)c2ccccc2C1=O 408668493 UXRCBOQVLFVCJP-IBGZPJMESA-N 487.350 4.094 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1 408671870 UILFJAXKZBRLFI-SFHVURJKSA-N 454.482 4.008 0 40 JIAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccnc3)C2=O)ccc1Cl 409160099 XLOGPJUFESZKIF-VCHYOVAHSA-N 473.938 4.367 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 409228913 HCUZQIAWZXSOHF-FYJGNVAPSA-N 450.516 4.461 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C 409338785 AYJDBFJTHVAPHG-QGZVFWFLSA-N 451.596 4.469 0 40 JIAB O=C(N[C@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1)c1nc(C(F)(F)F)n2c1CCCC2 1615612716 LSIZOXSODFLVRQ-ZDUSSCGKSA-N 465.426 4.125 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 703552 QVPNKVGQVVPEBR-DEOSSOPVSA-N 468.517 4.188 0 40 JIAB COc1cc2cc(C)c3nnc(SCC(=O)Nc4ccc(N(C)C)cc4)n3c2cc1OC 877341 CLTIVMFQXHBTQI-UHFFFAOYSA-N 451.552 4.005 0 40 JIAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 905671 HIWYXYYREBUZKO-VQIMIIECSA-N 467.566 4.175 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2C)c1 917286 KNMLETFYXLTCAG-UHFFFAOYSA-N 473.986 4.297 0 40 JIAB CCOC(=O)C1CCN(C(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)CC1 920489 CJTOMAHTIPTIOO-UHFFFAOYSA-N 497.539 4.455 0 40 JIAB CCOC(=O)COc1ccc2ccccc2c1[C@@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 1063493 VQDGNKLDKBPZKC-VWLOTQADSA-N 490.581 4.275 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2092054 XKSFFHOCROLMAR-HXUWFJFHSA-N 457.548 4.161 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2396494 YVOVHUFBAQMGJO-UHFFFAOYSA-N 457.559 4.410 0 40 JIAB COc1ccc(C(C)=O)cc1CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 2656782 ZXSVQZGFYABQBS-UHFFFAOYSA-N 487.603 4.415 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)cc1 3235852 HFNAVXYPXNZUKJ-UHFFFAOYSA-N 480.995 4.381 0 40 JIAB C[C@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(=O)Nc1cc(Cl)cc(Cl)c1 3247547 FPEKMDFBZRRULU-JTQLQIEISA-N 480.373 4.283 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)c3ccccc3n2)cc1 3380932 YVNZYBNAAYFBNA-UHFFFAOYSA-N 469.497 4.093 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 3663458 XYTYIWSTAQHJGJ-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)C3CCCCC3)CO[C@H]12 4235490 JSYWMNPHJVJHEP-OLKYXYMISA-N 466.534 4.259 0 40 JIAB biogenic,in-vitro CCCOc1cccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 5946847 KVVZSZLADNJUGI-UHFFFAOYSA-N 459.527 4.403 0 40 JIAB CCC(C)(C)[C@H]1CCc2nc3sc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)c(N)c3cc2C1 8416873 DRBZWDIRUSGLRO-AWEZNQCLSA-N 472.636 4.319 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 8445175 UCHCMICGJAOFFD-MKWGYRPRSA-N 498.604 4.269 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)C3=CCCCC3)C2=O)cc1 8922928 NQZPYMFCSNUZSB-SANMLTNESA-N 465.550 4.018 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)c1 9199898 QRXMKYOSULCGGV-SFHVURJKSA-N 450.564 4.473 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccccc2)CC1 9222718 LJRRPAOPHQVOAS-VWLOTQADSA-N 488.613 4.064 0 40 JIAB O=C(c1ccccc1OCc1ccc(F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9223809 VQZWJVNNMJXIGY-NRFANRHFSA-N 487.531 4.463 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)CC1 9225886 LQMAYIDELNQHAK-QGZVFWFLSA-N 450.988 4.017 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@H]1c1ccc(F)cc1 9237595 JFQNVDHFHWJSKR-IRXDYDNUSA-N 462.348 4.194 0 40 JIAB CCN(CC)c1ccc([C@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 9359384 GDMXHLPZGJWNNT-JLFWUPFSSA-N 475.626 4.256 0 40 JIAB CCn1c(Sc2c(-c3ccccc3)c3ccccc3[nH]c2=O)nc2cc(S(N)(=O)=O)ccc21 9367076 HOIOVWLCYCIARQ-UHFFFAOYSA-N 476.583 4.363 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1)c1ccccc1 9378333 XHHIYUSRWDWMEZ-UXHICEINSA-N 474.586 4.403 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)cc1 9382535 OLCQHCMHMWMHKL-LJQANCHMSA-N 477.590 4.202 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 9493160 YQVAFWCKNIINEV-UHFFFAOYSA-N 491.249 4.272 0 40 JIAB CCOC(=O)c1nn(-c2cccc(F)c2)c(=O)c2c(NC(=O)c3cccc(OC)c3)scc12 9518551 QMQCWADYFWLABY-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB O=C(COC(=O)COc1ccc(Cl)cc1Br)Nc1ccc(Cl)cc1F 9663482 KEROIPCGMGDYNV-UHFFFAOYSA-N 451.075 4.456 0 40 JIAB O=S(=O)(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(Br)s1 9672358 VSYQJFORKMNEAM-UHFFFAOYSA-N 453.387 4.296 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 9740716 MIKJHLPNPNQAGM-HSZRJFAPSA-N 490.629 4.140 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc(Cl)cc1 9856819 FZRQETUUNRYUJX-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB Cc1nc2ccc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@@H]3CCS(=O)(=O)C3)cc2s1 9865819 AMLIXAVGYURAAJ-MRXNPFEDSA-N 481.603 4.147 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(OC)c1OC 9975156 UWADRADMKMESMR-LZYBPNLTSA-N 482.558 4.474 0 40 JIAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1 10273698 HDIYMRWSSCAEAV-RUZDIDTESA-N 480.973 4.064 0 40 JIAB COc1ccc(-c2nc(CC(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)cs2)cc1OC 10460190 JMFKEQUKHGJFNZ-UHFFFAOYSA-N 479.602 4.312 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nc(Cc2cccs2)n[nH]1 11600329 FEHIXHPPYKQTND-UHFFFAOYSA-N 470.361 4.101 0 40 JIAB Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)Cc3ccc(N4CCNC4=O)cc3)C2)n1 12159542 RYNLUUQAZZDNKY-OAQYLSRUSA-N 473.552 4.069 0 40 JIAB CCOc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1 12437560 NPGSGNWXWAYCOT-RFBIWTDZSA-N 477.542 4.186 0 40 JIAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1=O 12529634 OKSBIUOZOXYDHW-QLWPCEJKSA-N 466.622 4.429 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)Cc3ccc(OC)cc3)cc2)cc1 12539603 GNWKKMPURUDFFI-UHFFFAOYSA-N 462.502 4.071 0 40 JIAB COc1ccc([C@@H]2[C@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)COC(=O)CCC2CCCC2)cc1 12542396 OLJPNTOGBSLKPQ-VSGBNLITSA-N 489.572 4.339 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCCC2)cc1 12548741 RKNPRRAVMSDWLC-SANMLTNESA-N 499.677 4.217 0 40 JIAB Cn1nc(C2CCCCC2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1 12602027 DFTONJQLMQWAMI-BDTNDASRSA-N 470.658 4.187 0 40 JIAB biogenic,in-vitro COc1ccc([C@H]2CCCN2CC(=O)Nc2ccccc2I)c(OC)c1 12781210 CELZGNDYLQQSTF-GOSISDBHSA-N 466.319 4.084 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 12863028 SLZFGRMUYPZEOH-QMTYFTJSSA-N 473.485 4.002 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 12885158 KNQQDZSJTJASFL-UPVQGACJSA-N 467.481 4.358 0 40 JIAB biogenic Cc1c(Cl)cccc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 12978841 FLUUDAMKDIBIEY-UHFFFAOYSA-N 463.770 4.228 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Cc1ccc3c(c1)OCCO3)CC2 13037845 IHRMYBKDENBUGE-RUZDIDTESA-N 451.544 4.253 0 40 JIAB Cc1ccc(CN(C)CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 13056799 NZGNKHCFEBAJAV-UHFFFAOYSA-N 464.031 4.284 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13120948 KOLJBJGQSNGCDY-FQEVSTJZSA-N 491.544 4.399 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1nc(-c2ccccc2)cs1 14123100 SBFBGBYMVPSMRV-OAHLLOKOSA-N 466.588 4.022 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2 14227831 AUNAFHPYIILZSW-UHFFFAOYSA-N 494.997 4.327 0 40 JIAB CCc1ccc(-c2nc(C(=O)NC[C@H](c3ccc(OC)c(OC)c3)N3CCOCC3)cs2)cc1 14245768 GRQTWFOCWKLCLS-JOCHJYFZSA-N 481.618 4.193 0 40 JIAB CCCN(Cn1nc(-c2ccccc2)n(-c2cccc(C)c2)c1=S)[C@@H]1CCS(=O)(=O)C1 14265121 HVFIHGXFJGIESZ-OAQYLSRUSA-N 456.637 4.235 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3cc(F)cc(F)c3)cc2)cc1C 15554565 LNFGMCPOGXFTQP-UHFFFAOYSA-N 474.485 4.178 0 40 JIAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccc(OC)c(Br)c3)cc21 15935577 MNPRSQIEEDXFJJ-UHFFFAOYSA-N 487.398 4.466 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CC[C@@H](C)C2 15946853 WEOGDHHDXIXTQH-CQSZACIVSA-N 478.014 4.058 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 15978627 WDHMCEHEOJNWAS-GUDVDZBRSA-N 472.607 4.100 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c1 16944345 KANTWYQWFHBHFN-UHFFFAOYSA-N 476.558 4.475 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)c(=O)[nH]c12 19236441 QYBAVQJFXTZEEV-VWLOTQADSA-N 454.578 4.476 0 40 JIAB COc1ccc([C@@H](CC(=O)N(C)Cc2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936125 XONJJIZDGAMTFU-XMMPIXPASA-N 452.576 4.106 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N[C@H]1CCCc2ccccc21 20020557 AQTAMTQWSWQPDB-VWLOTQADSA-N 476.598 4.401 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N[C@H]1CCCc2ccccc21 20020693 JOFJASXYADLLJP-QHCPKHFHSA-N 454.523 4.199 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 20045476 IHEONIPJSJLGNK-UHFFFAOYSA-N 457.640 4.017 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 22274087 SUQOUOLMZKSAET-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB C[C@@H](NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccc2c(c1)CCCC2 22358285 YZDYYZVIEYYCQI-LJQANCHMSA-N 476.646 4.310 0 40 JIAB O=C1C[C@H](Sc2nnnn2-c2ccccc2)C(=O)N1c1ccccc1Sc1ccccc1 22567143 QBOUPEWTHHEBJR-FQEVSTJZSA-N 459.556 4.238 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 23257666 PZAUFXWAJRSQPC-SSEXGKCCSA-N 482.628 4.294 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN(Cc2ccco2)C2CC2)c1C(=O)N1CCOCC1 24829117 FSAWWNPRPQJCCF-UHFFFAOYSA-N 479.602 4.392 0 40 JIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)c12 25171187 JFRAUNODQTXHOC-UHFFFAOYSA-N 467.411 4.389 0 40 JIAB C[C@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1 26430546 QNONXHSCTJUMFG-CYBMUJFWSA-N 471.945 4.213 0 40 JIAB CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O 28538272 OZIVZULCYJNRAK-UHFFFAOYSA-N 462.959 4.373 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnc3c(c2)c(C)nn3C)CC1 29794479 WDUFXUFRMVVKAE-JOCHJYFZSA-N 452.530 4.005 0 40 JIAB Cc1oc(-c2ccccc2)nc1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 32876373 GXWOCUZHYPDIFS-UHFFFAOYSA-N 465.497 4.175 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 32882848 FSHMBXJGXGVUDC-UYAOXDASSA-N 466.607 4.146 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 32966647 ZLXZGTUBBCGFSZ-UHFFFAOYSA-N 458.493 4.398 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 33429799 GYXMVNRZZTWVLZ-CYBMUJFWSA-N 461.950 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)c2ccccc2)cc1 44873593 VNQBPYKAQWEERO-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB CC(C)[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O 51347606 LVVRSDDTONALDH-WAUGLQRVSA-N 474.642 4.298 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1 54201009 TUKXAHWCJYLYFF-OAQYLSRUSA-N 473.392 4.286 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 57417088 RSGUVEWEXXLGBP-UHFFFAOYSA-N 469.563 4.063 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)c2cnn(-c3ccc(OC(F)(F)F)cc3)c2N)CC1 57775096 QYWNSAMZHMCLNE-UHFFFAOYSA-N 454.449 4.183 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C(C)C)C(C)C)Oc3ccc(Cl)cc32)cc1 64986157 WBHXULPSDVCBJZ-NRFANRHFSA-N 465.015 4.402 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(CC)c5cccc(C)c5)c(=O)n4ccn3n2)cc1 67290636 SXGDXZYKUBLTBJ-UHFFFAOYSA-N 498.587 4.351 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccc3noc(-c4ccccc4)c3c2)CC1 70021242 KGCFONMRVVCYCH-UHFFFAOYSA-N 468.557 4.454 0 40 JIAB O=C(NCc1ccccc1C(F)(F)F)c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1 71768281 ZGUZJWLOTFOSLY-UHFFFAOYSA-N 454.412 4.144 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 102861319 QBDDFGGAIVCOHJ-DNVJHFABSA-N 464.905 4.408 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1 223024079 MVSWOVRYPVXBAM-OAHLLOKOSA-N 467.404 4.375 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223565137 KILXWDDXNYHHIZ-NRFANRHFSA-N 478.973 4.372 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1cccc(C(F)(F)F)c1 224633355 RXPSLDBHWUXOEX-UHFFFAOYSA-N 497.583 4.164 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)cc2)c1 224825935 QGRDUTBNKMDVIT-UHFFFAOYSA-N 496.629 4.395 0 40 JIAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224878322 SYQSTRHARWXKTR-MRXNPFEDSA-N 450.866 4.422 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1OC 224900450 TWXHTDYMMCLBDS-UHFFFAOYSA-N 495.601 4.138 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1 224946985 WUUYILQZOAELIR-UHFFFAOYSA-N 456.395 4.388 0 40 JIAB CCOc1ccc(Nc2cc(C)nc(NC(=S)NCCc3ccc(OC)c(OC)c3)n2)cc1 225200301 GMAHQXXURVNTOK-UHFFFAOYSA-N 467.595 4.474 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225454934 GBDLOOYXQXPECL-CYBMUJFWSA-N 463.050 4.184 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(I)c1)c1ccc(OC)c(C)c1 225499785 TXZOAKQYYRBNAM-INIZCTEOSA-N 475.348 4.046 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccccc1 225544958 CFZWGWDRYAOWQT-MHZLTWQESA-N 494.613 4.218 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)c1 225644696 LOAYBPURKFKMLZ-OAHLLOKOSA-N 483.392 4.331 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 245228376 TYELANYQHCWJKM-DBHNTLKXSA-N 454.567 4.102 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@H]3C[C@@H]21 257269456 MPZUAQAOAUSMJP-CGCKEFBRSA-N 453.535 4.137 0 40 JIAB O=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@H](c2cccc(F)c2)CN1 257294381 QTVWIYSGOXSYSI-DEOSSOPVSA-N 464.581 4.078 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)C2CCCCC2)cc1 260740199 MBSJCIRKSVKPAE-LJQANCHMSA-N 456.608 4.387 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)c(Cl)c2)cc1 408584952 XDCYFSSLYLQCPS-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408638250 QGTPPRSYGXGOIW-QAPCUYQASA-N 457.910 4.073 0 40 JIAB CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408648812 ZWKXHPGTABBLDV-UHFFFAOYSA-N 468.550 4.353 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 408695932 VKUPJEPKTSYYTG-UHFFFAOYSA-N 484.449 4.197 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 408701550 ZOEUKZUILUMKEN-UHFFFAOYSA-N 488.606 4.469 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1 409244594 GAGNIGZSPLLRRQ-HZHRSRAPSA-N 455.514 4.414 0 40 JIAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 409337157 YFQABSJYVSWBKQ-NRVHTZAHSA-N 479.488 4.246 0 40 JIAB O=C(NCCCN1CCc2ccccc2C1)Nc1cccc(C(=O)N2CCc3ccccc32)c1 506515039 XKPBFXULKNOQKD-UHFFFAOYSA-N 454.574 4.459 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3ccccc3n(C)c1=O)c1cn(C(C)C)c3cccc(c13)N2 524730495 LATHPCSJLNNAHN-XMMPIXPASA-N 466.541 4.274 0 40 JIAB biogenic C[C@H](NC(=O)C(=O)N[C@@H](C)c1nc2ccccc2n1C(F)F)c1nc2ccccc2n1C(F)F 556286708 OOGIHFBXXVYYEQ-RYUDHWBXSA-N 476.434 4.231 0 40 JIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C/C=C/CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 613428225 REMUTHNIJAOVCG-QDWIBDRMSA-N 456.598 4.090 0 40 JIAB COC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Br)cc1 682573 VVXLLEWECYRDQI-SNVBAGLBSA-N 457.118 4.404 0 40 JIAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1 904699 ZSOTUHNZAULBKT-KRWDZBQOSA-N 491.683 4.315 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)o1 1339151 ZBGCANJOCPQRGP-HHHXNRCGSA-N 497.555 4.055 0 40 JIAB O=C(CCCCC(=O)Nc1sc2c(c1C(=O)O)CCC2)Nc1sc2c(c1C(=O)O)CCC2 2333545 MTNZUHVTNIZVER-UHFFFAOYSA-N 476.576 4.321 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cc1OC 2369782 PPHSYFRFLFWTLU-UHFFFAOYSA-N 487.891 4.079 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(-c2ccccc2Br)o1 2623050 PAFMEOXXVOCLLV-UHFFFAOYSA-N 489.329 4.495 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3C)c3ccc(C)cc3c2=O)cc1 2693254 AUQPXIFOUKIRBB-UHFFFAOYSA-N 490.581 4.407 0 40 JIAB CC[C@H](c1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1Cc1ccccc1)N(C)C 3551403 OWGYFUYOMAGJER-LJQANCHMSA-N 453.612 4.462 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)cc1 4647644 XJVYZVRHXKYONG-IBGZPJMESA-N 494.569 4.491 0 40 JIAB CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 6193020 WJLCUGRZLAOJOC-UHFFFAOYSA-N 450.652 4.445 0 40 JIAB O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 6238555 XNGZARDNUMYYCR-UHFFFAOYSA-N 483.549 4.269 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1nc2c(F)c(F)c(F)cc2s1 8893151 XJLRWDCDPFWDHG-UHFFFAOYSA-N 462.482 4.433 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)c1 9064537 MMZQTGZOHSGKND-UHFFFAOYSA-N 466.592 4.385 0 40 JIAB NC(=O)N[C@@H](CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1Cl 9318194 SRVMLMGUZZNPKS-IBGZPJMESA-N 452.946 4.063 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2C)sc2c1CCCCC2 9392892 YNPBOLISSZAPMN-UHFFFAOYSA-N 456.593 4.330 0 40 JIAB C[C@H](c1nnc(SCC(=O)NCCc2cccs2)n1-c1ccc(F)cc1)N1CCCCC1 9462403 BDHKLAREYODLAC-QGZVFWFLSA-N 473.643 4.466 0 40 JIAB CCn1nc(C(=O)OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)c2ccccc2c1=O 9509672 WSODKCTXPOZETO-UHFFFAOYSA-N 471.469 4.120 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)c1ccc2c(c1)OCCO2 9672345 OEKOAZYZDLYQDP-ZDUSSCGKSA-N 478.979 4.465 0 40 JIAB CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(I)c2)c1 9851347 GNNHCRJFECQYLM-UHFFFAOYSA-N 467.332 4.157 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(Cl)ccc32)cc1 9857005 FWVWYMCENFJACG-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1CCc2ccccc21 9881533 MIOHAGODZGBQRC-GOSISDBHSA-N 465.598 4.462 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccncc3)ccc2N2CCCCC2)cc1 9885365 PAMVSKPFAFUIOW-UHFFFAOYSA-N 466.563 4.134 0 40 JIAB CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)c(Br)cc1OC 10130544 SCFLVCIWNKXBGU-MHWRWJLKSA-N 489.391 4.250 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)sc(C(C)=O)c1C 10263984 LFRYLVYJXIFMOW-UHFFFAOYSA-N 472.592 4.271 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1Cl 10359130 XOJXPKNWOPKSQS-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccs4)nn32)cc1OC 12469412 FHDDMBDVDYCNFN-NRFANRHFSA-N 474.546 4.346 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 12507108 LNDVMMWLRIMSCI-MHLWUJJFSA-N 469.029 4.392 0 40 JIAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCCn4c(=O)oc5ccccc54)nnc23)c(C)c1 12521508 YMGNNPLAGQAHMV-UHFFFAOYSA-N 483.553 4.350 0 40 JIAB COc1ccc2cc(CN(C)C(=O)c3ccc(OC)c(S(=O)(=O)NC4CCCC4)c3)ccc2c1 12594416 PDRKMQGFHGBKHI-UHFFFAOYSA-N 482.602 4.350 0 40 JIAB C[C@H](Sc1nnc(N2CCCC2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N2CCCCC2)cc1 12638148 DQCLESRQAPAIGR-SIKLNZKXSA-N 484.670 4.167 0 40 JIAB C[C@@H](NCc1ccccc1CN1CCOCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12904890 WCURZDAZZZFNNG-MRXNPFEDSA-N 466.632 4.396 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1ncc(-c2ccc(F)cc2)o1 12977019 SOHDDPZZTFAREW-UHFFFAOYSA-N 460.303 4.273 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)sc2c1CC[C@@H](C)C2 12986776 YYJFHQSDIDXBMF-LLVKDONJSA-N 475.636 4.200 0 40 JIAB Cc1ccc([C@@H](OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(F)(F)F)cc1 12993677 BJWXLRJFBBAGLE-LJQANCHMSA-N 466.481 4.003 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 13020198 TXSDYETVWWNKEO-UHFFFAOYSA-N 467.551 4.188 0 40 JIAB Cc1ccc(NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)cc1S(=O)(=O)N1CCOCC1 13037733 HUMRTFVRBXZAQW-OAQYLSRUSA-N 450.988 4.048 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(NS(=O)(=O)c3cc(F)ccc3C)c2)c1 13070411 ADWUDWPHNBISAB-KRWDZBQOSA-N 470.522 4.427 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13506990 FXEKPIOAVGYVMQ-VWLOTQADSA-N 477.536 4.290 0 40 JIAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC23CC4CC(CC(C4)C2)C3)C1 13563357 YWVSPVLIGUZQDB-GYVBGXKYSA-N 451.032 4.134 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)CNC(=O)c1cccs1 13564442 BDBQBCJDHYOHMV-XMMPIXPASA-N 477.630 4.205 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)NCCc4cccs4)ccc3c2=O)cc1OC 13570213 OXYLQGUBHJNUNC-UHFFFAOYSA-N 465.527 4.276 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(F)cc2)cc1 13632065 IEGPQFUULWQDJK-UHFFFAOYSA-N 454.567 4.387 0 40 JIAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 13677860 CAGPSUIGPBLKFL-UHFFFAOYSA-N 474.692 4.019 0 40 JIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4Br)s3)CC2=O)cc1 13944256 UAXKCIQVRAGGBF-ZDUSSCGKSA-N 457.353 4.382 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1)c1ccc2c(c1)OCO2 14153536 ITGYXEJYIWOFTI-UHFFFAOYSA-N 482.602 4.360 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC(=O)OC)c(Br)c3)S2)cc1 16161878 INOSJNPUYYIJCC-VTCDDQIKSA-N 477.380 4.163 0 40 JIAB C[C@@H](O)Cn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O 17049804 LCQSXZLVEXIFOG-VXGBXAGGSA-N 496.814 4.313 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)o1 19314144 GAAAPFLUTSXVHE-UHFFFAOYSA-N 452.458 4.098 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005295 QXVRDUVKZAFQBY-QFIPXVFZSA-N 482.602 4.103 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1F)Cc1ccccc1 20013787 TZQVKUVYBBZRAT-UHFFFAOYSA-N 478.492 4.251 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(F)ccc2C)C1 20017560 AJSJDNLNEJPJPL-OAHLLOKOSA-N 454.951 4.226 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1 20018308 ONMNJTDGZIHBDI-MRXNPFEDSA-N 495.439 4.126 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2cccc(C)c2C)cc1 20454277 HVBJKACYEORQLM-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CCOc1ccccc1N1CCN(CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)CC1 21131165 QQWDRMHIGZZSFW-UHFFFAOYSA-N 458.562 4.098 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(OC)c2)cc1Cl 22269607 ZOTYRTBUKBXJQC-QFIPXVFZSA-N 488.993 4.276 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)n1 22520414 IFJUIEHXKVIRPS-UHFFFAOYSA-N 493.633 4.378 0 40 JIAB Cc1cc(-c2nnc(S)n2-c2cnn(Cc3cccc(Cl)c3)c2)c2c(C)nn(C)c2n1 22531132 QVXFPSOFHWQFEZ-UHFFFAOYSA-N 450.959 4.020 0 40 JIAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(Br)s3)sc2c1 22998434 ARJAYVOGRKODOX-UHFFFAOYSA-N 482.425 4.108 0 40 JIAB S=c1n(CN2CCN(Cc3ccsc3)CC2)nc(-c2cccs2)n1C[C@@H]1CCCO1 23042809 KEZJLLYQAZWTCL-SFHVURJKSA-N 461.682 4.158 0 40 JIAB Fc1ccc(-c2nnc(SCc3nc4ccccc4s3)n2CCN2CCOCC2)cc1 23983362 ZOWKDBRWGRQUHI-UHFFFAOYSA-N 455.584 4.318 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 26295838 UWHATHDMTSKJLG-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 30753937 UCNNNPDWGVPEHV-UHFFFAOYSA-N 472.375 4.131 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCCC3)nn1-c1ccc(Br)cc1)C2 32102611 YSBWIONMEKCZGB-UHFFFAOYSA-N 468.351 4.459 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325650 BDXAIDGMWGGNAM-QFIPXVFZSA-N 466.607 4.317 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33658766 ONQWSOLHVHCPLR-CXUHLZMHSA-N 496.335 4.473 0 40 JIAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 33739216 FBVJAVUSTXGHBF-QGZVFWFLSA-N 481.622 4.098 0 40 JIAB Cc1cccc(NC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)c1 35425320 VYFFJOZNTLDANF-UHFFFAOYSA-N 453.502 4.400 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)nn3[C@@H]3CCS(=O)(=O)C3)no2)cc1 41154904 SKKFXEVPNPIDNT-LJQANCHMSA-N 462.531 4.125 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43561752 QHTKIEIVQINSJF-LRSLUSHPSA-N 489.325 4.440 0 40 JIAB COc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1Cl 49002439 TUTRNUOYRKIXIP-UHFFFAOYSA-N 454.845 4.005 0 40 JIAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 57286274 AJWXFJIZMMAYBU-XMMPIXPASA-N 469.632 4.240 0 40 JIAB CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)n1 57316634 JDGJCICYLIBJQB-GQCTYLIASA-N 451.339 4.176 0 40 JIAB O=C(COc1ccc(Br)cc1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317265 JONAZTOIAKBGIB-UHFFFAOYSA-N 481.671 4.387 0 40 JIAB COc1cc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1OC 57640409 LTXFNYOWFUIONR-UHFFFAOYSA-N 488.592 4.158 0 40 JIAB COc1ccc(COC[C@@H](CNC(=O)c2cc(C)oc2C)OC(=O)c2cc(C)oc2C)cc1 58358026 GXTPZBYKIXGULP-OAQYLSRUSA-N 455.507 4.287 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)Oc3ccccc32)cc1 64986319 RCSPTEQURFBXTF-NRFANRHFSA-N 492.475 4.309 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1OC 67216171 FEWKPOCDQNWVMB-UHFFFAOYSA-N 499.589 4.055 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccc(Cl)cc3)c3ccccc32)c(OC)c1 68713232 HFBKUHLQZJFFPV-AREMUKBSSA-N 481.932 4.243 0 40 JIAB CC(C)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2c(sc3ncccc32)c1=O 95926891 JDGLRVGBMVIMPB-UHFFFAOYSA-N 463.588 4.353 0 40 JIAB CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(=O)O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1 100932184 LDERFYDXQKXIAB-XBXGTLAGSA-N 465.472 4.460 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 107867285 HAABZXZDFCVJHI-HSZRJFAPSA-N 450.516 4.483 0 40 JIAB CCOc1ccc(N(CC(=O)n2cc(C(=O)OC)c3ccccc32)S(=O)(=O)c2ccccc2)cc1 222574888 YGYJBKVDNFYDGR-UHFFFAOYSA-N 492.553 4.362 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222675809 CMZONALDGSUODS-VIFPVBQESA-N 467.719 4.174 0 40 JIAB C[C@@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222687836 LUPPYIYHAZIAIM-QGZVFWFLSA-N 484.549 4.054 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)c1 222692956 NODAMJHYVABWRY-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCN1CCOCC1 223156973 XLFBIDHHGJPXHU-XZOQPEGZSA-N 469.010 4.300 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223175991 NKFZJCNFZNYDOJ-BEFAXECRSA-N 472.529 4.444 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1OC 223227267 LODLDRNADPNGHE-LDVBQKTRSA-N 476.529 4.486 0 40 JIAB Cc1cc(N(CC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)ccc1Br 223869295 HIULHUBQCKDVTC-UHFFFAOYSA-N 488.407 4.148 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 223996176 RTXMPWFQOAWAMR-AWEZNQCLSA-N 483.790 4.043 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(C)cc2)cc1 224856341 JJNKOZUOZTZOJT-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224997829 YUFLNUVSTIENEX-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(C)c(C)c2)cc1 225026234 PJEPIUZPGBURKF-UHFFFAOYSA-N 495.626 4.359 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225557190 YWUBSGNHKQTIBA-GOSISDBHSA-N 459.395 4.344 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225633691 BZMPNUAHDCJMCZ-WZONZLPQSA-N 498.023 4.438 0 40 JIAB COc1ccccc1CNc1cnn([C@@]23C[C@H]4C[C@H](C[C@@](CC(=O)O)(C4)C2)C3)c(=O)c1Cl 245232246 RSUPJHWAEFBYSQ-XBUOWOKASA-N 457.958 4.288 0 40 JIAB CNc1cc([C@]2(C)CCCN(C(=O)c3cccc(OC)c3OCc3ccccn3)C2)nc(C)n1 257264041 LSQKGQFLNXZVRY-AREMUKBSSA-N 461.566 4.003 0 40 JIAB CC(=O)N1CCC(Cc2ccccc2F)(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4)CC[C@H]3C2)CC1 257275116 NNYXBGRMFVJFFA-FBILRYNDSA-N 464.581 4.313 0 40 JIAB C[C@H](OS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349141 LSQGWMYMIHQKSA-DDPQYADMSA-N 480.645 4.041 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccccc3C[C@H]2C)C1 260728322 AKLJPFVZPIBVHZ-AEFFLSMTSA-N 462.999 4.117 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NC1CCCCC1 408550468 COBPAKPBGSREKP-UHFFFAOYSA-N 456.486 4.334 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1cccc(Cl)c1Cl 408627355 ZMXGFSLKIYKPQK-UHFFFAOYSA-N 484.405 4.024 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408649808 LNODESHWXVKZEE-HDICACEKSA-N 487.339 4.193 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]2C1 408658917 JHQSITTURUVFSF-OLMNPRSZSA-N 488.462 4.427 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1=O 408672077 VBUJUNOOWTXMCQ-QDSKXPNFSA-N 488.584 4.450 0 40 JIAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)NC1CCCCC1 408676348 NECNJAHTKGEZRH-UHFFFAOYSA-N 470.635 4.401 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)ccc1F 408693173 FZHKKLLOZAWPIA-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 409029249 XNVRQNFTBDVSSR-UHFFFAOYSA-N 466.559 4.430 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 409141024 GUFFQCMMKYZNFO-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(C)n1NC(=O)c1ccccc1 409218904 YBWZJYSCYAUQSN-BKUYFWCQSA-N 492.532 4.303 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c(C)c1 409361085 QAQONRQMQVTHHX-PKNBQFBNSA-N 469.998 4.146 0 40 JIAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1sc(-c2ccc(OC)cc2)nc1C 524731805 KUGVHSGUPSSZEW-RBBKRZOGSA-N 457.640 4.480 0 40 JIAB biogenic O=C(CSCC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1)N1CCC[C@H]1c1nc2ccccc2[nH]1 535262042 MXIPDSYBDQFBIT-VXKWHMMOSA-N 488.617 4.200 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)ccc21 643575718 MUUQAKVSELGARE-UIOOFZCWSA-N 497.680 4.113 0 40 JIAB CN(C)C(=O)CN1CCC[C@@]2(C[C@@H](Oc3cccc(Cl)c3)CN(c3ccc(Cl)cc3)C2=O)C1 2037879038 HPHXRSOCNVGAJO-RCZVLFRGSA-N 490.431 4.348 0 40 JIAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccccc2O)n1C[C@H]1CCCO1 904553 KGHXZIGFNXSINH-QFBILLFUSA-N 482.581 4.429 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccccc3)cc2c1 923105 HIIQFGWZCFSSDM-UHFFFAOYSA-N 462.571 4.279 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1 927760 UIBUCOWTAIWGGS-UHFFFAOYSA-N 488.592 4.239 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4cccnc4)nn32)cc1OC 940807 RUZUDZHHEMDJMY-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c(OC)c1 2104949 QMPLYLVKBVFWIO-WNCULLNHSA-N 473.573 4.203 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(C)cc(=O)oc3c2C)c2ccccc2)cc1 2150079 MGPONLWVSKOZGE-DEOSSOPVSA-N 477.538 4.343 0 40 JIAB biogenic COC(=O)c1ccc(C(=O)Nc2ccc3nc(NC(=O)c4ccc(C(=O)OC)cc4)sc3c2)cc1 2765632 KLSMLYJGDDJZRA-UHFFFAOYSA-N 489.509 4.374 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1c(Br)cc(Br)c2nsnc12 3127941 MMZDQQIJBJZJJS-UHFFFAOYSA-N 452.131 4.224 0 40 JIAB COc1ccc(CCNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 3215100 BZMCHMGBMUGHEA-UHFFFAOYSA-N 478.492 4.487 0 40 JIAB COc1cccc(C(=O)OCc2ccc(COC(=O)c3cccc(OC)c3OC)cc2)c1OC 3320144 GIJDOFYJPWBSKL-UHFFFAOYSA-N 466.486 4.435 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)NCc1ccccc1 6192970 OPQZVABTDRPGML-UHFFFAOYSA-N 496.677 4.154 0 40 JIAB C[C@@H]1CCc2c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)csc2C1 8692294 VISCUNXLTPOFML-QGZVFWFLSA-N 490.647 4.233 0 40 JIAB aggregator CCOC(=O)Cc1csc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)n1 8844052 GREXACDSETZPGK-UHFFFAOYSA-N 460.515 4.331 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1 9128709 AAVAIYSRCLADIP-SFHVURJKSA-N 473.620 4.045 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(OCC(C)C)cc1 9142261 IKFWZXWXTOVYQA-UHFFFAOYSA-N 469.636 4.426 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc(-c4ccccc4)cn3N)n2)c1 9198469 SHYXEKSYFUIABF-UHFFFAOYSA-N 467.576 4.135 0 40 JIAB COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c(C(=O)O)c1OC 9215742 AQUZPOGIVPHEAH-SIBVEZHUSA-N 488.496 4.416 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)c(Br)c1 9237627 ZJGOJODKWBFXGJ-DLBZAZTESA-N 462.348 4.194 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9254586 PUDBYIAQLSEWIO-UHFFFAOYSA-N 452.580 4.306 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 9324377 QDKDHBNHIVRXQO-LICLKQGHSA-N 489.322 4.038 0 40 JIAB COc1ccccc1N1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)CC1=O 9349246 ICUYKERFZZLNQE-UGKGYDQZSA-N 454.530 4.025 0 40 JIAB CCOC(=O)CCSCC(=O)N1N=C(c2ccc(OC)cc2)C[C@@H]1c1cccc(OC)c1OC 9443989 MCXQTHSSSCOSGE-OAQYLSRUSA-N 486.590 4.077 0 40 JIAB CCn1c(SCc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9463081 STZQFMPFTZWMAP-UHFFFAOYSA-N 452.001 4.023 0 40 JIAB Cc1cc(NC(=O)CSc2nc3ccc(N4CCCCC4)cc3c(=O)n2Cc2ccccc2)n[nH]1 9473473 DYCSKHKXMFWNNU-UHFFFAOYSA-N 488.617 4.197 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(NC(=O)c3cccc(C(F)(F)F)c3)s2)n1 9599921 ADLZVRLURHODMV-UHFFFAOYSA-N 459.500 4.305 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N[C@H](C)c3cc4ccccc4o3)nnc2N2CCOCC2)cc1 9876043 GAWZQYFVEJWNDF-GOSISDBHSA-N 477.590 4.128 0 40 JIAB Cc1ccc(N(CC(=O)NCCCN2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 10278524 IAJRSVKJTOOELB-UHFFFAOYSA-N 478.058 4.144 0 40 JIAB O=C([C@@H]1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1 10581294 FYIRWFGLZBZBBV-IBGZPJMESA-N 454.939 4.410 0 40 JIAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)NC3CCCCC3)n(C[C@@H]3CCCO3)c(=O)c12 11769758 LEHBSTKLVGJYQF-RDJZCZTQSA-N 463.669 4.437 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1 12483880 KCFLTGODBLVKRN-AREMUKBSSA-N 485.540 4.310 0 40 JIAB CC(=O)c1ccc(N2CCN(Cn3nc(C4CC4)n(-c4ccccc4)c3=S)CC2)c(F)c1 12551065 ZBYLVMHJFSLMMP-UHFFFAOYSA-N 451.571 4.402 0 40 JIAB CN(Cc1cccnc1)C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 12557056 NOQXIGZWCQIVOC-UHFFFAOYSA-N 450.347 4.461 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@@H](C)C(=O)N4)n2C[C@H]2CCCO2)cc1 12567255 JKFNJZBCROPOHH-DNVCBOLYSA-N 478.574 4.163 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 12709248 MAVUCNBMGOEPMJ-IBGZPJMESA-N 471.941 4.412 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(OC)cc1 12710785 VEBQCPTUTNNJOJ-UHFFFAOYSA-N 480.565 4.031 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)N1CCCC1 12801445 NYVCDWLSBJUBIQ-GGAORHGYSA-N 458.002 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccccc1Br 12821961 CEXBWBJQMYJBQH-UHFFFAOYSA-N 497.411 4.040 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4nnc(C5CCCCC5)s4)CC3=O)c2c1 12863093 WHHAGZADGHZWHZ-GOSISDBHSA-N 451.596 4.405 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)c(C)cc1C 13010154 TZAHIAZEPVEELI-UHFFFAOYSA-N 478.578 4.449 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1 13028029 PHSLWVLLCQKVJP-UHFFFAOYSA-N 466.592 4.215 0 40 JIAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13073229 HBDLCZQRHDGMHU-UHFFFAOYSA-N 456.550 4.027 0 40 JIAB CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n12 13086066 SHODEDZRWOUPSI-UHFFFAOYSA-N 476.606 4.142 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13095528 QXJXHZNXONRMFW-UHFFFAOYSA-N 498.958 4.359 0 40 JIAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F 13501428 VWFCCALYOIEMDH-RUZDIDTESA-N 480.515 4.378 0 40 JIAB COc1cccc([C@H](c2nnnn2CCC(C)C)N2CCN(c3cccc(C)c3C)CC2)c1OC 13505365 DRYZYOQHCXAXOA-RUZDIDTESA-N 478.641 4.265 0 40 JIAB CC[C@@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(C)cc1)S(C)(=O)=O 13713518 NCJCZRJKJCLFQX-FQEVSTJZSA-N 473.035 4.382 0 40 JIAB CCN(CC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 15451349 AOVWPNHJALEBBE-INIZCTEOSA-N 452.986 4.155 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(CN2CCOCC2)cc1 16194468 KFOSBLISXPHNFQ-UHFFFAOYSA-N 484.188 4.305 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1ccc(Br)cc1 16400877 FMHXQVHEOHYQCY-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB Cc1ccccc1NC(=O)Cn1nc(Cn2nnc3ccccc32)n(-c2ccccc2)c1=S 16769484 ADUXUZKLBPPXGB-UHFFFAOYSA-N 455.547 4.143 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(SC)nn32)c(OC)c1OC 17044491 UUDFLUUQAMNAPI-GOSISDBHSA-N 485.541 4.093 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccncc4)nn32)cc1 17243915 QIPCAIBRNJXAHX-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 19313423 SCMQWFZOVLZXDW-GOSISDBHSA-N 472.294 4.466 0 40 JIAB Cc1cccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCCO4)n3c2nc2ccccc23)c1 19819450 DEHGBRWBKHGCIC-JOCHJYFZSA-N 468.513 4.233 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868424 BOLZKFOFSNAHMP-UHFFFAOYSA-N 492.041 4.050 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 20079945 HHJHSHUREMVEFP-SANMLTNESA-N 499.663 4.184 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1 20176785 BSTPZANRQUKCDK-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 20456622 ADYUFIDETGZCQL-HXUWFJFHSA-N 482.602 4.308 0 40 JIAB O=c1c([C@@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)[nH]c(=S)n1CCc1ccccc1 20621934 HKGVLEJVDUCPMI-FQEVSTJZSA-N 452.967 4.224 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 20895768 FONZFFUTVXQRKS-AWEZNQCLSA-N 482.562 4.203 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 22276913 WIRGYDLMMBDFBY-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 22306884 NQZBLCVCYROVNH-VWLOTQADSA-N 464.587 4.474 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1F)c1cccc(Cl)c1 23510988 JXKLZYRDHZTTOM-UHFFFAOYSA-N 487.984 4.238 0 40 JIAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1csc(Nc3ccccc3)n1)C2=O 23845334 MXCPYUWKXWQQKM-NPMXOYFQSA-N 456.568 4.067 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1cc2ccccc2o1 23982861 JICISKCIPKYHDF-GDJIYFAZSA-N 467.525 4.300 0 40 JIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)[C@H](Cc1ccccc1)n1cnnn1 24831714 GJWYDVPASSOAGO-MHZLTWQESA-N 466.589 4.036 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 24982271 GICRQXBPBVEZBW-MUUNZHRXSA-N 469.541 4.298 0 40 JIAB COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)cs2)cc1OC 25060836 FJYFQRALCLXJIG-ZIAGYGMSSA-N 474.608 4.145 0 40 JIAB CCc1ccc2c(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc(=O)oc2c1 25266224 BRFLSPRULINBAI-UHFFFAOYSA-N 481.401 4.169 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 25686379 HTQGZEVJGHYEJC-UHFFFAOYSA-N 498.752 4.417 0 40 JIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 26790867 ZMACUQJHWIPXFJ-UHFFFAOYSA-N 467.978 4.346 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H]2COc3ccc(Cl)cc3C2)c1 28846922 VCUXGCCWFIMQEC-HNNXBMFYSA-N 488.949 4.045 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 30257163 HAJCSLZJMPJTTB-UHFFFAOYSA-N 470.508 4.063 0 40 JIAB NC(=O)c1ccc(CN(C(=O)c2cc(Br)c(Br)s2)C2CC2)cc1 31169245 WYAXHYAFFWPXMJ-UHFFFAOYSA-N 458.175 4.177 0 40 JIAB O=c1nc(-c2cccs2)c2nc(N3CCOCC3)sc2n1Cc1c(F)cccc1Cl 32615625 AMGBCAIJEGBGLY-UHFFFAOYSA-N 462.959 4.259 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(OC)c(OC)c2)nc1O 35377994 SAYOPNIMLQQNBF-LJQANCHMSA-N 497.577 4.119 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCCc3ccc(OC(C)C)cc3)CC2)cc1 38757237 UMBWJLDXXDXQFN-UHFFFAOYSA-N 472.651 4.073 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc1C 41158024 AUGONUSUZMALBQ-LJQANCHMSA-N 466.559 4.297 0 40 JIAB O=C(CN[C@@H](CN1CCOCC1)c1ccccc1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 49574106 OBOFTYACVMVFJL-UDWGGLNASA-N 477.649 4.240 0 40 JIAB CCOP(=O)(OCC)c1ccccc1OC(=O)CN(C[C@@H]1CC=CCC1)C[C@@H]1CCCO1 55201926 CKKCCESDYTVDKH-RTWAWAEBSA-N 465.527 4.321 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1 57316246 PSUWOUOXYAISEF-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473117 YTXSINZVLNXPBI-UHFFFAOYSA-N 461.949 4.374 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2sccc21 57491312 DWLFTIQBBUQODO-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB COC(=O)C[C@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(C)cc1 58061780 GOFHUUPLFRODSJ-YJBOKZPZSA-N 466.481 4.237 0 40 JIAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCN(C2CCCCC2)CC1 67262870 ZHDGUUMJBUWMRK-UHFFFAOYSA-N 450.974 4.073 0 40 JIAB COc1ccc(-c2cc3c(N4CCC(C(=O)NCc5cccs5)CC4)nccn3n2)cc1OC 67263476 NUNTZLIJXNMVML-UHFFFAOYSA-N 477.590 4.008 0 40 JIAB CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4cc(OC)cc(OC)c4)no3)n2)cc1 85644408 QVNRBRAHTFIBGJ-UHFFFAOYSA-N 462.506 4.205 0 40 JIAB COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC 89365245 YYMXAZJUPAWFKV-UHFFFAOYSA-N 461.923 4.402 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 96114761 JUSUUMVQUZUTFY-SQJMNOBHSA-N 489.480 4.056 0 40 JIAB biogenic COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)C1 100689499 AUQYQARBWHFDAW-NJYVYQBISA-N 496.007 4.345 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223577562 AJJUCGMUHCACIC-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224020749 VALUZUNFUYFWNY-HXUWFJFHSA-N 483.030 4.479 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224641649 CCJVMEUVVNYROY-GUYCJALGSA-N 459.395 4.424 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Br)cc1 224678008 DWCWLUUMTLWUCD-UHFFFAOYSA-N 473.820 4.008 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)s1 224996224 VULKHWCPPAZQFR-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225222024 WXPRULNJDCBUFY-OAQYLSRUSA-N 458.986 4.377 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1 225510340 NJZFICGDCOVXOT-JWQCQUIFSA-N 453.571 4.484 0 40 JIAB O=C(Nc1ccc(OCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1 225582098 PEJHBVUIFWDFTA-UHFFFAOYSA-N 479.404 4.391 0 40 JIAB Cc1cc(C)c(OCC(=O)NC(=S)Nc2cccc(/C=C/C(=O)O)c2)c(Br)c1 226323380 KISINTDSBSJYCB-VOTSOKGWSA-N 463.353 4.056 0 40 JIAB O=C(O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254812557 LSPDXZBVBRMBPH-FAYCHRJWSA-N 454.948 4.116 0 40 JIAB Cc1nc2cc(NC(=O)CN3CCC[C@H]3Cc3c(C(=O)O)sc4ccccc34)ccc2n1C 257208792 BNPGWRNELYMBQM-KRWDZBQOSA-N 462.575 4.440 0 40 JIAB Cc1ccc(C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)cc1NCc1ccncc1 257264700 LVSJOBNOZBAOQX-AREMUKBSSA-N 460.509 4.383 0 40 JIAB Cn1nccc1C(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257337199 YRWCRFQAZGONHB-ANZRSOPBSA-N 459.590 4.169 0 40 JIAB Cc1ccsc1CN1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 306140866 VFWRFHLWCYTSLY-HOFKKMOUSA-N 475.662 4.433 0 40 JIAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1 408576990 HVDDRYPNPLWTHL-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)CSCc1ccccc1Br 408577131 WRVNHXLSRSFCBT-UHFFFAOYSA-N 451.386 4.087 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408590060 IXCIJNHFEPFXCW-UHFFFAOYSA-N 486.977 4.426 0 40 JIAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N1c2cccc3cccc(c23)S1(=O)=O 408617844 JZKIFFHSAUTHCP-GOSISDBHSA-N 477.586 4.392 0 40 JIAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4cc(C)on4)CC3=O)cc2)c1 408664472 QPILIAZWPXUOBK-IBGZPJMESA-N 491.544 4.742 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)cc1 408672004 UVOJAMPKSMJBFN-VEXUSMLFSA-N 472.541 4.053 0 40 JIAB COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1OC 408939720 UCIRECOODFAKFZ-PXNMLYILSA-N 495.326 4.280 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(Oc3nc(Cl)ncc3F)c(OCC)c2)C1=O 409175786 UVAUTORYXVUGPQ-OVCLIPMQSA-N 481.889 4.060 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc1I 409218776 GWXBWLYLCXFULJ-YVLHZVERSA-N 479.295 4.219 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc(COc2ccccc2)n1C 409358036 JUIKXKLXSSBNAP-UHFFFAOYSA-N 494.358 4.038 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1)[C@H]1Cc2ccccc2O1 521257134 DBBZHIGONWOOLL-HHHXNRCGSA-N 495.579 4.070 0 40 JIAB Cc1nnnn1-c1cc(NC(=O)N[C@@H](COc2ccccc2F)c2ccccc2)ccc1F 524371148 VRANDEYOVUUKAS-FQEVSTJZSA-N 450.449 4.191 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1cc(C)cn1 585270510 DXVDRXSKIVBCCA-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3Cl)CCO2)C1=O 643555996 FUJWUSGWNSLGJG-AREMUKBSSA-N 470.997 4.205 0 40 JIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)cc12 1623537629 SSBBTKYFFWBCQB-UHFFFAOYSA-N 453.911 4.110 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 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40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CCCCC1 3457452 FUWJOFGWDMLOIQ-UHFFFAOYSA-N 461.638 4.327 0 40 JIAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccco1 4388944 UGKMEBOQZSRLDJ-UHFFFAOYSA-N 454.581 4.035 0 40 JIAB CN1C(=S)S[C@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccc(Cl)cc2)C1(C)C 8443496 QIRZFAXCHZGXTJ-IKVWTGGYSA-N 488.034 4.255 0 40 JIAB CN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 8831733 QGXBYQDYUAPSET-UHFFFAOYSA-N 454.983 4.479 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n[nH]2)c(O)c1C 8845662 SWEKNNODMMGPGB-INIZCTEOSA-N 468.579 4.215 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(N2CCOCC2)cc1 8896767 RMVJVDOVINVLNL-UHFFFAOYSA-N 475.574 4.154 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)Nc1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 8993065 GIGLQGALMIHAOR-ODAXIHTASA-N 463.965 4.354 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1C 9064540 BXSBHMPCZHYOQV-UHFFFAOYSA-N 472.983 4.258 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9236250 UHQPBAFCSFSCEZ-RTWAWAEBSA-N 489.532 4.269 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)N3CCCC[C@H]3C)n2-c2ccccc2)cc1 9336354 OUQPJVFDILLBJO-GOSISDBHSA-N 452.580 4.348 0 40 JIAB O=C(Nc1nnc(SCc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9366859 ZGNBPQYLBMQTDN-UHFFFAOYSA-N 478.596 4.006 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccs3)C2)cc1 9380865 CYBIBNRMUBGKGJ-FQEVSTJZSA-N 475.617 4.050 0 40 JIAB CCn1c(SCc2nc3scc(-c4ccc(Cl)cc4)c3c(=O)[nH]2)nnc1N1CCOCC1 9429030 QHRFYHNDPFTOSR-UHFFFAOYSA-N 489.026 4.045 0 40 JIAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n1-c1ccccc1 9492086 REBOGPMUSHAHQX-UHFFFAOYSA-N 493.614 4.132 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C)n2CC 9508302 MDKKLJQDNXCDIS-UHFFFAOYSA-N 460.625 4.126 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)c1 9517718 UXUNAXDLHZYCOE-UHFFFAOYSA-N 452.927 4.158 0 40 JIAB C[C@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 9584768 PFTJWMHMECUPGN-GAJHUEQPSA-N 485.005 4.482 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nnc2[C@@H](C)N2CCCCC2)cc1 9595999 DLZLFXMYUURUAJ-QGZVFWFLSA-N 496.662 4.493 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(Cc2cccs2)C[C@H]2CCCO2)ccc1Cl 9778495 LYPCHUXCAUJUPF-QGZVFWFLSA-N 471.044 4.253 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1cc(F)ccc1F 10141916 ACMFHXDTTRPTTC-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB Cc1ccc2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)nc2c1C 10218205 XXPCLBYSBJLHQN-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)NCCSCc1ccccc1F 10282283 WLERCDAQKQASMS-UHFFFAOYSA-N 458.580 4.317 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(I)cc1)S(C)(=O)=O 10338949 PKMSODRUGXBFLK-LBPRGKRZSA-N 492.766 4.046 0 40 JIAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc(Cl)c1OCC(N)=O 10818075 JMGIXUXTFBKPFK-UHFFFAOYSA-N 471.863 4.084 0 40 JIAB COc1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 11041952 VGUJEKAOARWLMX-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCC(C)CC5)cc4)ccc1c23 12140045 MUAWGIJAVFDEQE-UHFFFAOYSA-N 477.586 4.493 0 40 JIAB COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)[C@@H]3COc4ccccc4O3)nc12 12345305 VOGCNIKVMFFKRM-SFHVURJKSA-N 461.971 4.083 0 40 JIAB CN([C@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 12506310 CKRHPEZDBSNFAF-QGZVFWFLSA-N 459.877 4.382 0 40 JIAB O=C(COc1ncnc2c(Cl)cc(Cl)cc12)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12532048 MYEHQSCVCJATGE-UHFFFAOYSA-N 495.388 4.129 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12557427 GZQVVXIBUNZHIH-MRXNPFEDSA-N 465.604 4.384 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12687172 PVMDICCCYDHGQJ-UHFFFAOYSA-N 488.466 4.151 0 40 JIAB Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc1 12780427 QTACYFOHDGSRBP-UHFFFAOYSA-N 462.543 4.148 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)c3ccc4c(c3)CCCC4)nc2c1 12799027 AFULWLYYVDGFCB-OAQYLSRUSA-N 492.597 4.216 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)CC1 12973569 HOGVZNAVHWPKEQ-UHFFFAOYSA-N 457.621 4.200 0 40 JIAB O=C(CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12992312 USKAINJCEHOREV-HXUWFJFHSA-N 465.903 4.347 0 40 JIAB C[C@@H](C(=O)O)n1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nnc1-c1cccs1 12997059 SBEMGZHBWXXCDS-KPZWWZAWSA-N 478.596 4.158 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)[C@@H]1CCCc2ccccc21 13121464 UIMRXVKXPRYORC-JOCHJYFZSA-N 462.015 4.072 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 13164643 CSAUXLOZTRSJTR-DEOSSOPVSA-N 469.541 4.439 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499107 CIECEVFHHVQKLY-QHCPKHFHSA-N 480.638 4.239 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)c1 14640673 WGGJVNOQHWDHRZ-XYDKVEKUSA-N 491.588 4.308 0 40 JIAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 15102233 KLKKRWZNHWIHEC-RUZDIDTESA-N 481.593 4.211 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 15357052 DTONTGOHLDSIFM-UHFFFAOYSA-N 490.887 4.127 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1 15740516 FZTYFNRTGXLXRF-QGZVFWFLSA-N 454.592 4.372 0 40 JIAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccc(I)cc1 16400859 DYGBMOZXRMEXKX-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB COc1ccccc1-n1ncc2c(O)nc(SCC(=O)Nc3ccccc3C(F)(F)F)nc21 16974316 ZSJGYEILPOKFKE-UHFFFAOYSA-N 475.452 4.279 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19522950 TXIZMKYJYQAQEO-AREMUKBSSA-N 489.668 4.232 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1cccc(Br)c1 19931114 YKNBTHFCTDIXRM-VGOFRKELSA-N 487.419 4.216 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)c(C)c1 20004998 MTVWFTBZELWPBF-QFIPXVFZSA-N 458.530 4.418 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1 20237228 POZIGKXTPHITDO-UHFFFAOYSA-N 456.178 4.383 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(Cc4nc5ccccc5n4C)CC3)cc2)c1 20592103 KETOXNKBLSKDEZ-UHFFFAOYSA-N 469.589 4.221 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20676009 RYMOVXUXRLKWIZ-DHIUTWEWSA-N 465.550 4.359 0 40 JIAB Cc1ccc(-c2onc3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc23)cc1 21089537 BVRSRUMJGZYTFI-UHFFFAOYSA-N 455.514 4.490 0 40 JIAB CN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)[C@@]1(c2ccccc2Cl)CCCCC1=O 21577534 JEJNEZFVSZRTHC-MYHFBWBUSA-N 469.921 4.122 0 40 JIAB Cc1ccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)c(=O)c3ccc(C)nc32)cc1 21655250 PRQYLOJXICTRON-UHFFFAOYSA-N 479.540 4.355 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)cc1C 21797535 LOJKQWLJZRHLLE-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(-c2cccs2)nc2onc(C)c12 22240574 BRIOYJBZHYLJRJ-UHFFFAOYSA-N 453.476 4.316 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1 22271330 PMNIQGYBUWJEPD-XMMPIXPASA-N 452.576 4.230 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 22699407 TWTSBGKYDZXUKW-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2 23153892 GQYADIDRQJUIBY-OAQYLSRUSA-N 478.570 4.262 0 40 JIAB CC[C@H](CO)NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 26571038 FFTZWADKOFRGAM-HUUCEWRRSA-N 470.205 4.041 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 27378302 LBLVCOPYQFCCDZ-UHFFFAOYSA-N 451.548 4.126 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1ncc(Br)c(C(=O)Nc2cccc(Cl)c2)n1 27795547 SDACVICVCADKSB-UHFFFAOYSA-N 480.771 4.427 0 40 JIAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1cccc(OCc2ccc(F)cc2)c1 30391614 GKBCAJSTMXFGPV-XMMPIXPASA-N 468.550 4.120 0 40 JIAB COC(=O)Nc1ccc(CNC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 32935169 UWNKQTUMCZFVEL-UHFFFAOYSA-N 463.456 4.052 0 40 JIAB O=C(N[C@H]1CCc2ccccc21)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 36396634 PSOLREOUHSQKOE-IBGZPJMESA-N 491.642 4.228 0 40 JIAB O=C(c1cccs1)N1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)CC1 36450941 RMJTZPXSXFJHLH-FQEVSTJZSA-N 482.993 4.130 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39744713 RAHSCLNKZFLXCN-OAQYLSRUSA-N 455.986 4.100 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 40160226 HONMIMFCVPUAKU-UHFFFAOYSA-N 476.620 4.158 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399312 WFOTVTGAMVQJIL-AWEZNQCLSA-N 458.305 4.193 0 40 JIAB COc1cc(NC(=O)C[C@H]2SC3=NCN(c4ccc(Cl)cc4)CN3C2=O)ccc1Cl 40484376 SHTNAIAQAGIONM-QGZVFWFLSA-N 465.362 4.066 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)c(Cl)c1 44884817 IHHWPHMDPKJXPZ-IBGZPJMESA-N 452.960 4.008 0 40 JIAB CCOC(=O)CC1=CC(=O)N(CC(=O)Nc2cccc(C)c2Cl)c2cc(C)c(C)cc2N1 49421616 DLGHZKBNNVXMPS-UHFFFAOYSA-N 455.942 4.500 0 40 JIAB Cc1cccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)cn2)c1 49422201 UDGLIEIGSAKYJJ-UHFFFAOYSA-N 454.486 4.473 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(C)c4)cc3)CC2)cc1 57316289 IHTYAMGUHQYSEO-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)c1 57488647 IXANWAQHEYIYJE-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB COc1ccc(-c2cc3nn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)n3c(C)n2)cc1 67226543 CRMJQJVMTWICEC-UHFFFAOYSA-N 491.857 4.186 0 40 JIAB O=S(=O)(CCSc1nnc(C2CC2)n1Cc1ccco1)c1ccc(Br)cc1 89797892 UUYAXIXZRQBTIU-UHFFFAOYSA-N 468.398 4.125 0 40 JIAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccc(F)cc4)cc32)n1 96156410 MJODOJUUMNSLQR-QFIPXVFZSA-N 484.535 4.115 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@H]1C(=O)OCc1ccccc1 103132727 BJFJOFPCYFADAC-NVGWLYTESA-N 472.537 4.213 0 40 JIAB COc1cccc(N(C(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c2nc3ccccc3s2)c1 103464308 IYQKWKLWGFNQSI-KFKAGJAMSA-N 461.543 4.309 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc4ccccc34)cc2)n1 216341456 AWVVHEREHAPKMJ-SFHVURJKSA-N 476.558 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC)s2)c2ccc(C)cc2)cc1 222541932 SBCBZEIYNDLZSC-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)c1ccc(C)cc1C 223181042 FHWJDGWCYRDHKA-HXUWFJFHSA-N 458.624 4.297 0 40 JIAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 223490278 QSAKJYSQVVCLHV-HXUWFJFHSA-N 461.400 4.041 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224231059 NGDQPGLAQHATNG-RUZDIDTESA-N 489.616 4.237 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(OC)c(C)c1 224311531 GWQNMMXZMUTQAC-IFMALSPDSA-N 479.042 4.466 0 40 JIAB COc1ccc(CN(C(=O)CCCOc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224472362 ASNXJUIYKAPUPL-HXUWFJFHSA-N 456.583 4.052 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224650233 DEHZTRMXDLJDBS-UHFFFAOYSA-N 454.567 4.381 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 224735973 ZGJXWKYLRNONHG-UHFFFAOYSA-N 473.422 4.297 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224757020 RKKDZXDURXZJKN-CQSZACIVSA-N 459.395 4.426 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 224862066 XSKDCUXFOOOZOS-UHFFFAOYSA-N 456.364 4.009 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COc3ccc(C)cc3OC)C2)o1 257201204 AGTJIUKQHYRHDZ-FQEVSTJZSA-N 450.535 4.376 0 40 JIAB CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N(CCc2c[nH]c3ccccc23)Cc2ccccc2F)C1 257271623 MZBZOXSTYJSXLE-DNQXCXABSA-N 453.558 4.332 0 40 JIAB CC(=O)N1CCC(Cc2cccc(F)c2)(C(=O)N2CCC[C@@H](Cc3cccc(C)n3)C2)CC1 257312428 UNWWYNHFUIAVOV-QHCPKHFHSA-N 451.586 4.182 0 40 JIAB COc1ccccc1N(CCCC(=O)N[C@H](c1ccccc1)c1cccc(C)c1)S(C)(=O)=O 260839092 IDDZYCPFBKYOJF-AREMUKBSSA-N 466.603 4.456 0 40 JIAB C[C@@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408548720 TYHQDBUOHPGIRZ-AWEZNQCLSA-N 461.436 4.198 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc(C(=O)OC)c1 408575794 RROFDDUUJSBHQB-UHFFFAOYSA-N 458.514 4.070 0 40 JIAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc2nc(O)[nH]c2c1 408600139 VMSZTCLXKUZZOW-UHFFFAOYSA-N 479.349 4.014 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408649552 LFDAZUPHNSDOKR-UYGNRHGPSA-N 488.971 4.412 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5C)C4)c3)C(=O)[C@H]2C1 408660988 MCXYSEYMCVFELA-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB CSc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 409024986 JKLDCMJQDRTZCX-UHFFFAOYSA-N 452.907 4.485 0 40 JIAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1ccc(Cl)cc1 409377909 KJWWEMBOTRYDRY-MRXNPFEDSA-N 477.746 4.256 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1C 409410445 MXYFTBQHLPVTBW-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB NCCOc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266101 ITMAUTCORAZXDW-QHCPKHFHSA-N 466.969 4.292 0 40 JIAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H]5CC[C@H]4[C@H]4CN(Cc6ccccc6)C[C@@H]54)c3)cc21 656427690 QGPWHBGXDGRTLA-DNZIZEQUSA-N 493.611 4.324 0 40 JIAB O=C(N[C@@H]1CN(Cc2noc(-c3ccc(F)cc3F)n2)CC[C@@H]1c1ccccc1)C(F)(F)F 1647806316 FDHZVXNYJOLYCG-CRAIPNDOSA-N 466.410 4.051 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670105 ARTUCIMBQZXNQL-INIZCTEOSA-N 471.465 4.092 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NC[C@H]1CCCO1 716532 CIWBKLKUKVVRKO-GOSISDBHSA-N 455.605 4.255 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 923782 MXHRORZYFVZBGJ-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 1376322 SVAQPCJUBARFLG-HHHXNRCGSA-N 497.555 4.266 0 40 JIAB COc1cccc(OC)c1C(=O)N1CCN(c2nc(C)nc3sc4c(c23)CC[C@H](C)C4)CC1 1377136 ZAVJKTWVLXGSBT-HNNXBMFYSA-N 466.607 4.104 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccc(Br)cc1 2377032 LCYQNPVZPYFJIW-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 2442869 YVOYPFXZOVKAFB-UHFFFAOYSA-N 460.943 4.032 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NC(=O)NCc1ccccc1 2618996 TVJQUUUOFWWTQO-UHFFFAOYSA-N 463.588 4.173 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2645488 HPJHSQLAKBCISL-NRFANRHFSA-N 455.312 4.247 0 40 JIAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O 2648805 ZPUUGFACBPUIIZ-LJQANCHMSA-N 484.322 4.170 0 40 JIAB O=C(c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1)N1CCc2ccccc2C1 2975410 JVAJMVSPTJDHEE-UHFFFAOYSA-N 471.538 4.035 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)sc2c1CCC2 3317711 IJHLWRWKKUSYTR-DHZHZOJOSA-N 465.474 4.210 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)cc1OC 3461155 DWRWHWQUAKDUDM-UHFFFAOYSA-N 462.527 4.454 0 40 JIAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1 3889729 RGKBNIYRMKWCMM-YBEGLDIGSA-N 477.336 4.214 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCC(C)CC2)cc1 6442378 GILRNSHEMOYEJD-VWLOTQADSA-N 472.593 4.010 0 40 JIAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)c(C)c3)nn12 8832821 ALHLPZGVOUINMW-KPKJPENVSA-N 478.603 4.259 0 40 JIAB COC(=O)[C@H](CCSC)NC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(OC)c2)n1 8876591 YSPHFCHSGYYINL-FQEVSTJZSA-N 463.559 4.416 0 40 JIAB biogenic COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3c(C)cc(C)cc3C)n2)cc1OC 9095278 RIZYTIIMBWXTFV-UHFFFAOYSA-N 459.568 4.278 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)CC1 9130801 VLRPTZSLDWBGPS-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303554 MCGGFUXRLGXWRS-MRXNPFEDSA-N 472.640 4.289 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)c(C)c2)cc1 9356514 PIHMSCDXQUYOCK-IBGZPJMESA-N 468.575 4.451 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Cl)cn3)cc2C1=O 9441846 DFHMOMHBMZSDPB-AWEZNQCLSA-N 463.877 4.028 0 40 JIAB CCCn1c(CCC(=O)Nc2cccc(C)c2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9466671 FDEKLWRKOWLTIT-UHFFFAOYSA-N 468.623 4.419 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9593506 APHFQZHRNATVOL-LLVKDONJSA-N 469.564 4.262 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)c1 9598689 YDYHYQSQHDPLOF-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB COC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C)C2 9629912 ANLKOOYZFCOGHV-GFCCVEGCSA-N 455.985 4.115 0 40 JIAB COc1cc2c(cc1/C=C/C(=O)N(CC(=O)Nc1ccccc1OC)Cc1ccco1)O[C@H](C)C2 9669567 OCHTXINOMYDKIU-DOJUMQAQSA-N 476.529 4.301 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccccc2SCC(=O)N2CCCC2)N2CCCCC2)cc1 9766725 BSVAGOWFFDHGIG-DEOSSOPVSA-N 481.662 4.367 0 40 JIAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 9789362 PZRXQBHZSUUVTN-BEFAXECRSA-N 470.620 4.052 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCCc1ccccc1 9831508 AQOIIMVPHIUVEV-UHFFFAOYSA-N 485.975 4.037 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cc3c(cc2C(C)=O)OCO3)[C@H]1c1ccc(OC)cc1 9832185 OTEYAIXNXYIJAU-KBMIEXCESA-N 466.534 4.345 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc2-c2ccncc2)cc1 9925340 RVBWGWLIBMKWQX-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 10444531 JLZIWAPYWZIWQE-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)c1 11678070 RNLWTNHNAZQGJH-DYESRHJHSA-N 470.591 4.278 0 40 JIAB Cc1c(CC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 11865546 VFNPUDKISYFBFC-OAQYLSRUSA-N 477.513 4.205 0 40 JIAB biogenic C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 12552157 PGTNTWPSMDMVBM-GFCCVEGCSA-N 451.957 4.241 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2[C@H]2CCCC[C@H]2C)cc1 12566715 LMCQMAISIVVNIB-QAPCUYQASA-N 459.616 4.421 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1cc(Cl)c2c(c1)OCCCO2 12898534 CUEGPJOYJQYXFB-UHFFFAOYSA-N 451.906 4.428 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)C1 13115964 UYCKRJNXEHALTB-KGVIQGDOSA-N 494.057 4.167 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499102 AJFHSPCWLIIPQN-RUZDIDTESA-N 492.599 4.316 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13505754 QKYZEAGOTQZBQQ-DEOSSOPVSA-N 472.561 4.270 0 40 JIAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 13811341 ONPKIWRDSXTIFM-NHYWBVRUSA-N 461.943 4.448 0 40 JIAB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc(Br)c1O 13915645 YSMIIHJNVQUNHY-SFHVURJKSA-N 460.328 4.128 0 40 JIAB CC(C)(C)c1cc(CCC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc(C(C)(C)C)c1O 14188903 SBUAMIGXDMWOQS-HXUWFJFHSA-N 458.643 4.017 0 40 JIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1)NC(=O)c1cccs1 14253395 GEMLZLAHBCFIHZ-UHFFFAOYSA-N 488.978 4.262 0 40 JIAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 17014997 ZYWYQBSDNBYBAI-UFHPHHKVSA-N 466.541 4.043 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053457 AKGSSYOYOIAMIZ-GOSISDBHSA-N 483.532 4.038 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c(Cl)c1 20110691 UMIJKSDGZVQXGP-UHFFFAOYSA-N 478.998 4.498 0 40 JIAB O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 20323540 DVMQRBGXGKPSMW-LVWGJNHUSA-N 453.907 4.133 0 40 JIAB O=C([C@@H]1CCS(=O)(=O)C1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 21589726 AXJIUXNXYAGNNL-TZMCWYRMSA-N 475.419 4.064 0 40 JIAB COc1cc(CNc2nnnn2C)cc(Br)c1OCc1ccc(Cl)cc1Cl 22112010 LDAUEGCKJWEJQU-UHFFFAOYSA-N 473.158 4.479 0 40 JIAB CC(C)c1ccc(OCC(=O)Nc2c3c(nn2CC(=O)NCc2ccc(F)cc2)CSC3)cc1 23139605 ORYSJOYEAAONRO-UHFFFAOYSA-N 482.581 4.226 0 40 JIAB Cc1cc(C(C)(C)C)ccc1OC[C@@H](O)CSc1nnc(-c2cccs2)n1CCC(N)=O 24926055 XSROOUVBMILNLW-QGZVFWFLSA-N 474.652 4.020 0 40 JIAB CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 24979254 XRJGIMAPZNTMPA-SFHVURJKSA-N 472.607 4.039 0 40 JIAB O=C(Cc1ccc2c(c1)CCC2)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 29408188 LWKRGMYBQXKZOO-UHFFFAOYSA-N 478.570 4.319 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(N2CCCS2(=O)=O)cc1 32860353 FJCVPKYPUUEAHV-UHFFFAOYSA-N 477.535 4.114 0 40 JIAB CCN1CCN(CCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)CC1 40089506 HHRSZUITPOZXFX-UHFFFAOYSA-N 466.029 4.009 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1OC 44847849 KTTPIQUNJXYVKV-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)c(Cl)c1 44884820 IHHWPHMDPKJXPZ-LJQANCHMSA-N 452.960 4.008 0 40 JIAB Cc1[nH]nc(S(=O)(=O)Nc2ccc(F)cc2)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 49003351 WMGSIKZHTZJBKG-UHFFFAOYSA-N 480.521 4.489 0 40 JIAB COc1cc(OC)c(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)cc1Cl 51317168 BALBZSHEODYESV-UHFFFAOYSA-N 456.930 4.258 0 40 JIAB COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1 54274366 WGVJNLYPGAMCAH-UHFFFAOYSA-N 483.576 4.321 0 40 JIAB O=C(/C=C/c1ccccc1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316711 YAAYEBXIPOXSLO-VOTSOKGWSA-N 457.880 4.133 0 40 JIAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3n2)cc1 59294445 KXYSVHAXLDFMJS-UHFFFAOYSA-N 489.586 4.259 0 40 JIAB COc1cc(C(=O)NCC(=O)N[C@@H](CC(C)C)c2cccc(C(F)(F)F)c2)cc(OC)c1OC 62606732 HKBPUOJHQVPDCX-SFHVURJKSA-N 482.499 4.365 0 40 JIAB COc1ccc(NC(=O)[C@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 64198103 CYFYLSKKHIEEQC-HFXUHXBXSA-N 472.383 4.268 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)c(Br)c1 67236554 XROPRLXYTQYVMA-UHFFFAOYSA-N 487.379 4.476 0 40 JIAB Cc1cc(Br)ccc1NC(=O)c1ccc(Oc2nccnc2N2CCOCC2)cc1 67334534 RVAMMJYWXLXZDO-UHFFFAOYSA-N 469.339 4.429 0 40 JIAB Cc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1 71765043 KSIAAOIDZXRHET-UHFFFAOYSA-N 484.386 4.361 0 40 JIAB O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 96221373 BBAYCZGQWIATQZ-HXUWFJFHSA-N 477.472 4.478 0 40 JIAB biogenic CC(=O)N/C(=C/c1ccccc1)C(=O)OCC[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 96887794 XZYUEJWEUXUEBZ-IDHKNCDOSA-N 492.597 4.125 0 40 JIAB CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 101070045 IDNZICIAXXLKPS-INIZCTEOSA-N 480.775 4.122 0 40 JIAB COc1ccccc1N1C(=O)C[C@H](N2Cc3[nH]c4ccccc4c3[C@H](c3ccccc3)C2)C1=O 102338248 VHFXQMARPLUVLI-RDPSFJRHSA-N 451.526 4.456 0 40 JIAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Br)c1OCCOc1ccccc1 113830829 DYNVVQJOUKHHSF-SFQUDFHCSA-N 463.353 4.444 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1 138914017 AELWGCCAKCTCFM-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 217533883 LMMYELWEHGMCKB-JVAFGIKQSA-N 469.541 4.154 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(C)c(C)c2)CC1 222616128 HYFZAODWULWAKH-UHFFFAOYSA-N 458.624 4.499 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)(C)C)ccc1Br 222661083 UDSHEIXTMNAGHQ-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222906482 SMICSABOWPELLD-KRWDZBQOSA-N 475.427 4.331 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223081634 QFUPDFVHHMPJNB-INIZCTEOSA-N 477.399 4.169 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 223351600 YSSAALKLIUECSW-XMMPIXPASA-N 456.652 4.102 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 223448537 XZFMFVXHNANCIV-SFHVURJKSA-N 483.790 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(OC(C)C)cc1 223465928 KPLHECRGUJXPGI-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223616999 CJIYNRYKBGZOFT-DEOSSOPVSA-N 454.592 4.196 0 40 JIAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223727480 IVQAWSHUGOBHEM-UHFFFAOYSA-N 476.639 4.124 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 223906340 AZPYKNFFCTUZFZ-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223917625 OWGULIRTILPHCN-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB C[C@H](CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 224233981 PSYFSHKEAZVLSE-HXOBKFHXSA-N 470.978 4.216 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224387772 IPRMUINNMDAPAH-HZPDHXFCSA-N 485.433 4.421 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)cc1 224540832 XIMDNJMWPJGYAJ-ATVHPVEESA-N 450.545 4.255 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 224718798 ZJDVQGUFXLBCLE-UHFFFAOYSA-N 483.040 4.197 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1 224749011 WMQILEYXILMXCU-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)s1 225047547 FQLZLPMNQIZMTR-UHFFFAOYSA-N 489.859 4.404 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)ccc21 225101178 YBJVMVHQASKRTA-UHFFFAOYSA-N 459.574 4.198 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225544161 UHOUSXODNLUKQF-QGZVFWFLSA-N 487.474 4.444 0 40 JIAB O=c1sc2cc(S(=O)(=O)N[C@H]3CCCc4ccccc43)ccc2n1Cc1ccccc1 225746065 FERJPCLSWOGHNF-NRFANRHFSA-N 450.585 4.467 0 40 JIAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1 226012173 BGLHBNSJOYSGPE-UHFFFAOYSA-N 463.563 4.475 0 40 JIAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 226073200 HFOVWZPLLFAKNA-UHFFFAOYSA-N 487.419 4.319 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)[C@H]1C(=O)OCc1ccccc1 251141906 JHCAGGUQTGXLFS-NVGWLYTESA-N 490.527 4.352 0 40 JIAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 257218529 DDLPLFZQBJGQPW-UHFFFAOYSA-N 491.824 4.372 0 40 JIAB COc1ccccc1-c1cccc([C@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)n1 257290602 QDOFPBNCQRVSSW-NRFANRHFSA-N 458.562 4.009 0 40 JIAB O=C(O)CN(CCc1ccccc1F)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257305629 SQVJEQOEIQEAFK-UHFFFAOYSA-N 451.420 4.130 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)c1 260822944 CZMCDLXQGCCKJQ-ROUUACIJSA-N 491.451 4.444 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1C 408557139 LHYRLTMVVYDFHI-UHFFFAOYSA-N 481.412 4.196 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1 408557315 GNBOPECZUFWYHA-OAHLLOKOSA-N 456.486 4.144 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1NC(=O)c1ccc(C)cc1 408593617 MRZKVGJULDAJAP-UHFFFAOYSA-N 493.629 4.384 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 408614015 XHRVCNGBFYSTHL-UHFFFAOYSA-N 463.987 4.261 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 408619927 OQDNENMBCPKWPM-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 408621534 SMCZGGKTBXXLEH-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)cc1Cl 408653710 AKYZLCBTAMNFEH-KPOBHBOGSA-N 468.937 4.370 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)c1 408659987 KMQAAATUZJDGKZ-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 408671030 RXQRNYOSDSLBLW-CQSZACIVSA-N 479.758 4.254 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)Nc1nccs1 408983540 LFAWCKDKGKZHAL-BETUJISGSA-N 458.590 4.163 0 40 JIAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409059921 YVGROYGUOYIKEL-GWLUTCJNSA-O 497.800 4.427 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1cccc(C(=O)O)c1 409067696 QUFMSXBLAGTKFV-CIAFOILYSA-N 476.460 4.204 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OCC 409166075 CICGJYVWTPUJKY-NHDPSOOVSA-N 484.530 4.278 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 409168188 LIBCORFBHJYICD-SFHLNBCPSA-N 498.023 4.178 0 40 JIAB Oc1nc2ccccc2n1C1CCN(C/C=C/CN2CCC(n3c(O)nc4ccccc43)CC2)CC1 613496476 LEQIMWJZGVAFIH-AATRIKPKSA-N 486.620 4.327 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC(C)C)CCOCCO2)C(=O)O 643579608 CTPVQKHXKCQASS-AREMUKBSSA-N 496.648 4.374 0 40 JIAB COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)Nc2ccccc2OC)cc1 811528 QHOVZKGMGRJPTC-RCCKNPSSSA-N 462.502 4.131 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)NC2CCCCC2)C(C)C)cc1 846199 XIRNTDJCRGCRBQ-HSZRJFAPSA-N 451.567 4.151 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccc(Br)cc3C2=O)cc1)c1ccccc1 853051 QJDDEEKAEMPUAB-UHFFFAOYSA-N 464.271 4.289 0 40 JIAB CCc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 928193 YUGLKQAZVUHKCP-UHFFFAOYSA-N 478.662 4.239 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 1224793 XFHXRSQPDABFNG-SANMLTNESA-N 478.556 4.114 0 40 JIAB Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccccc4)c(=O)[nH]c3=O)N2)cc1 1268530 LPLUZGKLUOFHMJ-UHFFFAOYSA-N 468.357 4.026 0 40 JIAB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(Cl)cc2)C1=S 2231489 WFJLPIPHXIJCSJ-GOSISDBHSA-N 450.391 4.382 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 2655301 LCZDHWAGWMPCKK-HSZRJFAPSA-N 498.004 4.036 0 40 JIAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(Cl)s1 3258942 LKRDADWKXFPUFX-UHFFFAOYSA-N 462.376 4.269 0 40 JIAB Cc1c(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C 3270209 ZGKBXRYWIWSFGQ-UHFFFAOYSA-N 482.496 4.088 0 40 JIAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)C2=O 3592656 HBHVKNFKLDZZIL-UHFFFAOYSA-N 453.926 4.010 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F)c1ccc(Cl)cc1 8810121 UCALONAVLASAIB-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Br)o1 8855612 IPQDEUQIKBSHOJ-LBPRGKRZSA-N 473.352 4.355 0 40 JIAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12 8918245 UWPNWKNHDZMYSI-NDEPHWFRSA-N 464.525 4.338 0 40 JIAB biogenic CC1(C)CC(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)CC(C)(C)N1 8984906 LNFDSHUXZOOVDW-UHFFFAOYSA-N 490.069 4.126 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCCOC)CCC3)n1 9223324 PTCWNJWNPFODRJ-UHFFFAOYSA-N 469.032 4.201 0 40 JIAB COc1cc(OC)cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 9223693 MJOYWRJBBDLPJQ-RPBOFIJWSA-N 482.540 4.081 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9469096 DHTCPXVSQAFQEY-UHFFFAOYSA-N 473.573 4.044 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)c1 9540381 AWGUEVMPUSMZKQ-JUWJPQTCSA-N 492.553 4.486 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 9569481 GBPBFOJHUCSWCQ-UHFFFAOYSA-N 472.588 4.028 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)cc1 9581205 OYNYYGRWTOVAJE-UHFFFAOYSA-N 490.069 4.213 0 40 JIAB CCCCn1nnnc1CSc1nnc(-c2ccccc2OC)n1-c1ccc(OC)cc1 9616852 LTHVVMPOBKATKU-UHFFFAOYSA-N 451.556 4.030 0 40 JIAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc3ccccc3o2)CC1 9672635 MEYSKBPEWGMQLO-UHFFFAOYSA-N 496.633 4.002 0 40 JIAB Cc1nn([C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9721410 NTXWHGIDCGSKCE-XXBNENTESA-N 478.618 4.006 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 9907917 OLLCJDIDWIIBQX-UHFFFAOYSA-N 485.584 4.302 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1-c1ccccc1 10037726 ZCGYXORMHNYVQN-UHFFFAOYSA-N 486.553 4.461 0 40 JIAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3)o2)cc1 10253780 PFULLBKSHYPAOY-UHFFFAOYSA-N 454.552 4.332 0 40 JIAB COC(=O)c1ccc(OC)cc1CN1C(=O)N(c2cccc(C)c2)S(=O)(=O)c2ccccc21 10272590 PYIBKQNGNWZAIH-UHFFFAOYSA-N 466.515 4.126 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)c(OC)c1 10314588 ZCSHFXWTZDAFCC-UHFFFAOYSA-N 495.601 4.353 0 40 JIAB CCOCCCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2ccccc2c1=O 10785635 WNHYAAJPTWINTP-ROUUACIJSA-N 451.592 4.282 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 12137113 BILDNODXBDOTQR-UHFFFAOYSA-N 469.588 4.037 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)CC)c1ccc(OC)cc1 12491268 JBYTWUYSFDPWLK-DEOSSOPVSA-N 486.613 4.385 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1 12623044 NGIAIMSFJOIDQI-UHFFFAOYSA-N 499.585 4.144 0 40 JIAB O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)nc2sccn12 12782188 JXWZWKRXPIDXFV-MRXNPFEDSA-N 459.984 4.139 0 40 JIAB Cc1cc(C(=O)CSc2nc(-c3ccncc3)n[nH]2)c(C)n1C[C@H]1COc2ccccc2O1 12805072 KTOCHWIZXOPIHA-SFHVURJKSA-N 461.547 4.100 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 12861172 WKWKLEZMNLJOGO-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CN1CCC[C@@H]1c1nc2ccccc2s1 12913752 YKECDWNKOPRNNG-PSNSNTLYSA-N 464.591 4.150 0 40 JIAB CCn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)NC(=O)c1ccccc1 13004668 RNOGOOOEFCCSNY-UHFFFAOYSA-N 469.617 4.249 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13032000 HFMLJOWDTCFQGW-VWLOTQADSA-N 472.593 4.158 0 40 JIAB CC(C)Cc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1 13141528 PCQQXZYFAONYTK-UHFFFAOYSA-N 457.021 4.207 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1 13567338 PVMLCNZTKUADAA-OAHLLOKOSA-N 457.939 4.207 0 40 JIAB CCCCOc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 13572551 PUTMUSGZJISRKZ-MSOLQXFVSA-N 471.648 4.103 0 40 JIAB CCCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccccc2OC)c1=O 13775522 VMLJMIPUQNNXRH-UHFFFAOYSA-N 469.563 4.029 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2OCCOc2ccccc2)cc1S(=O)(=O)N(C)C 14140842 QNJVUCNAKRCDMN-UHFFFAOYSA-N 484.574 4.046 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 14861857 VNIGKYRQUQZTGB-UHFFFAOYSA-N 454.939 4.386 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1 15565819 DMFOQMFOTPBVOV-NTCAYCPXSA-N 468.506 4.455 0 40 JIAB COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)c(OC)c1 15865417 IOFDRIRUQHKWQA-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COc1cc(-c2nnc(SCc3nc4ccc(Cl)cc4n3CCO)o2)cc(OC)c1OC 16046376 HXPIKUGNNFOYCQ-UHFFFAOYSA-N 476.942 4.050 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3s2)cc1Br 16321469 GSWGBRPHKWQNAH-UHFFFAOYSA-N 479.381 4.153 0 40 JIAB O=C(C(Sc1nccc(-c2ccc(Cl)cc2)n1)C(=O)N1CCCCC1)N1CCCCC1 16429585 ZMXZEKCHQWRYRH-UHFFFAOYSA-N 459.015 4.283 0 40 JIAB CNC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 16735279 GGRMAFVOXAZGRY-OAQYLSRUSA-N 467.616 4.407 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 17051008 HNBCWDQTSCIMJZ-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@@H]1c1ccc(OC)c(OC)c1 17243891 BZAIXORXPYROCB-XMMPIXPASA-N 498.543 4.294 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2ccnc2)cc1 18047981 UDJFDZBQGAHGPU-NRFANRHFSA-N 480.634 4.247 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1 19356785 QMDMDQPDBNKWJY-QHCPKHFHSA-N 482.533 4.112 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19522994 BLGPSRQGTLGNOB-HHHXNRCGSA-N 476.584 4.273 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CCc3c(C)nc4nc(SC)nn4c3C)cc2)cc1 19677580 RMVYMNWDTHDQDW-UHFFFAOYSA-N 490.589 4.295 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(SC)c2)cc1C 20008966 WPTQHXNYVOUMGE-QFIPXVFZSA-N 470.616 4.254 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 20079801 IUPDEFASPOGTBV-HHHXNRCGSA-N 494.574 4.467 0 40 JIAB O=C(O)[C@@H](Cc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 20219894 RMPCFOVOKDOEQS-HZPDHXFCSA-N 468.756 4.164 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 20239742 ACNZGKDJRCCMEM-MUUNZHRXSA-N 487.625 4.432 0 40 JIAB Cc1nc(SCC(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)n(C2CCCCC2)c1C 21841418 DZWFADABHXMCDX-HSZRJFAPSA-N 456.656 4.114 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C\C(=O)OC(C)(C)C 22061805 GKQPCPXONLDCMU-PFONDFGASA-N 455.551 4.403 0 40 JIAB in-vitro CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1C 22247316 VVCYDXFQZLTSEK-GBXCKJPGSA-N 466.603 4.161 0 40 JIAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 22609466 ZXENVBXJKLAZPO-IBGZPJMESA-N 455.971 4.070 0 40 JIAB CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854895 MSTQTPFQZXKROI-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1C 22889915 DNDUYVRQNHTMOE-LJQANCHMSA-N 492.674 4.491 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 30556006 IEKRQOAZJGTGQI-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)c1 30859609 NGLBVDMQVDFNQG-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB O=C(CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC(c1ccccc1)c1ccccc1 32069571 ATCYFSWBKJMVGW-DEOSSOPVSA-N 499.567 4.159 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCCC2 32125293 XPYSMLLLUDGWCQ-UHFFFAOYSA-N 453.589 4.405 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4ccc(F)cc4F)cc3)n2)cc1 32578876 AJYMLEVOKHAKHG-UHFFFAOYSA-N 451.429 4.386 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(F)cc3)cc(C)c2c1 33087760 OJPAWUDCCSGWSS-UHFFFAOYSA-N 461.584 4.444 0 40 JIAB CC(C)c1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 33705374 SRVFCYSRDDETOI-HNNXBMFYSA-N 455.559 4.299 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccncc1 35074124 JRXBIFPRPQVSAE-FQJHJXCSSA-N 471.557 4.016 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)[C@@H]2CSC(=O)C2)c2ccccc2)o1 35311352 AQMNPFLKJDVPIS-FDDCHVKYSA-N 466.534 4.398 0 40 JIAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)Nc2ccccc2)CCN(Cc2ccccc2)C3)cc1 35456281 HOTFJVDWYXGOSP-UHFFFAOYSA-N 464.569 4.416 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C(C)C)cc5)nc34)n2)c1 57494864 CWTBSLHGRSCSMD-UHFFFAOYSA-N 468.517 4.284 0 40 JIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C[C@@H](c1ccccc1)N1CCOCC1)C(=O)O3 57762206 MEFLZTAAOIWOQX-DEOSSOPVSA-N 469.545 4.117 0 40 JIAB CC(C)CCOc1ccc(CN(CC(C)(C)N(C)C)S(=O)(=O)c2cncc(F)c2)cc1 72272304 DKUCXWXMKIKFKB-UHFFFAOYSA-N 451.608 4.177 0 40 JIAB COc1ccccc1/C=C1\C(=O)N(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc(Cl)ccc21 100788600 XKEBNRBWDQCPEE-MHVUPUDBSA-N 487.987 4.474 0 40 JIAB CCOc1cc(C(=O)/N=c2\sc3c(OC)ccc(OC)c3n2C)cc(OCC)c1OCC 100909105 UUUOMBUWBDDMSV-VHXPQNKSSA-N 460.552 4.194 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101344550 LFTONDLZUNVIIA-SYSFZUQMSA-N 470.356 4.041 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)N1CCCCC1 205788383 JTXJDLMNAFZKMI-KGENOOAVSA-N 454.523 4.454 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222868905 UCFFXNJLHSVGMX-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 223489020 RDWMQDSVBOPGCP-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223684256 PKZIROMTXYHBCP-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1 224029221 JKSDFDYQJOHLGA-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355136 GTWMDAIOZIDXAO-KRWDZBQOSA-N 483.055 4.190 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225131011 RRFBNNMULKHJTA-DEOSSOPVSA-N 482.602 4.475 0 40 JIAB CCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1 225256242 IEAZCALZHGPAQA-FGZHOGPDSA-N 469.998 4.318 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1 225547890 VVOXHHSAUKDAOM-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB CN(CC(=O)NCCSCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 225689642 OLVUIADKYQIGNZ-UHFFFAOYSA-N 481.854 4.317 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225948250 DJIWLXDLBTVEEQ-SJCJKPOMSA-N 471.804 4.061 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(Br)cc2C)C1 226049971 XRXLBYDWEZFXII-OAHLLOKOSA-N 499.402 4.253 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCC(C)(C)C)c(Cl)c2)cc1 226080727 DHHPVSUXFIBXKT-UHFFFAOYSA-N 454.976 4.081 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C[C@H]1Cc1ccc(F)cc1 257217683 DACQVJNHIFDXJJ-HSZRJFAPSA-N 473.552 4.055 0 40 JIAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3cnccc23)C1 257333095 YACYHRZIQVCFQN-IBGZPJMESA-N 465.981 4.056 0 40 JIAB CN1C(=O)CCCC[C@]12CN(C(=O)c1cccc(Nc3ncccn3)c1)C[C@H]2c1ccc(F)cc1 257337122 YRMKXNBBVYRADE-WNCULLNHSA-N 473.552 4.370 0 40 JIAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 408556137 HXSITOVHRULWRT-UHFFFAOYSA-N 454.573 4.177 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1NC(=O)c1ccccc1F 408556571 DMRZFXSQFVRCKK-UHFFFAOYSA-N 474.510 4.295 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408593861 NSYCSLWDQDGRJU-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@@H]12 408623649 RLCIGJGYYUBHJG-BMYUDADPSA-N 479.532 4.392 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)cc1 408625129 VOEAPYVBEXNLJG-UHFFFAOYSA-N 472.994 4.246 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408640968 BUFVPXGICUTLHB-ROUUACIJSA-N 489.355 4.417 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1Cl 408646745 WFHRCYWBSMTYTB-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408650358 AYUYSJYQWPHYJO-INIZCTEOSA-N 474.900 4.408 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3C)C(=O)[C@@H]2C1 408663034 NJPWBYSXRKRLLT-FGCOXFRFSA-N 486.568 4.416 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408673648 XILTZHCICVKIBV-RLLQIKCJSA-N 492.959 4.371 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc(OC)c1OC 409374539 SEQZRCJOWCCFCD-YBFXNURJSA-N 470.547 4.313 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)NCc1ccccc1Cl 409390660 KWPZWBYOOHKPQJ-UHFFFAOYSA-N 491.396 4.440 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2cccc(F)c2)CCO1 585283268 CQZVGFWZQGMPDA-NDEPHWFRSA-N 494.538 4.304 0 40 JIAB COC(=O)Cn1ncc2ccc(NC(=O)c3nc(-c4cccc(C(F)(F)F)c4)oc3C)cc21 1536804658 SAHOITZHUHLENJ-UHFFFAOYSA-N 458.396 4.444 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)c1 2037884759 LIEJYLQGWXJHJE-UHFFFAOYSA-N 487.604 4.165 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@@H]2CCCO2)cc1 890780 RJMNFWNIPRGUKB-FQEVSTJZSA-N 481.574 4.034 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1 1339041 SCUMBHKXLFDCMM-VWLOTQADSA-N 472.545 4.038 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(OC)cc2)s1 2074497 ILDHCQAFQPCTQA-UHFFFAOYSA-N 482.591 4.096 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1 2151976 ZCCDTUYZCHVEAS-OAQYLSRUSA-N 457.548 4.107 0 40 JIAB biogenic Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2c1 2241866 HNLPBVBRQSNKJV-UHFFFAOYSA-N 454.548 4.083 0 40 JIAB COc1ccc(-c2c(NC(=O)c3cc(OC)c(OC)c(OC)c3)n(C)c3ccccc3c2=O)cc1 2242261 PHDLHZRCNKTYKA-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB COc1cc2nc(-c3ccccc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2cc1OC 2331355 OCFWVJMNDUKAAG-UHFFFAOYSA-N 484.556 4.365 0 40 JIAB COc1cc2c(cc1NC(=O)CCc1ccc(S(=O)(=O)N3CCOCC3)cc1)oc1ccccc12 3209935 QVGUHTWVDDXXFM-UHFFFAOYSA-N 494.569 4.187 0 40 JIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 3275876 WJRNYGQCJUENPY-LJQANCHMSA-N 485.540 4.400 0 40 JIAB COc1cc(C(=O)OCC(=O)NC(=O)c2cccn2C)ccc1OCc1ccc(Cl)cc1Cl 3341235 JLLOOSKZMYHYBZ-UHFFFAOYSA-N 491.327 4.033 0 40 JIAB COc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc(OC)c1 3357689 CSJDMNPXDKUWTO-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cc1 3399758 JMDSUBUCDRYEBK-UHFFFAOYSA-N 464.499 4.245 0 40 JIAB CCNC(=O)CSc1nnc(-c2cc(Cl)ccc2OC)n1-c1ccc(OC)c(Cl)c1 3489372 SEJYKYYQIRMVOO-UHFFFAOYSA-N 467.378 4.487 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 3643852 WHMTYJNEORIHML-GOSISDBHSA-N 461.499 4.304 0 40 JIAB O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4374469 CDPOFXVLELFQGF-NXHRZFHOSA-N 498.347 4.226 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1C 6410215 UDFQDKIQQQSYQY-UHFFFAOYSA-N 454.615 4.112 0 40 JIAB Cc1ccccc1CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCCN(C)C 6444245 BYLRFEOIBPPXFC-UHFFFAOYSA-N 464.679 4.324 0 40 JIAB O=C1NC2(CCCCCC2)C(=O)N1CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8658556 GEHFRHSCEZKNCA-MRXNPFEDSA-N 456.593 4.132 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1)c1ccccc1 8733741 WXRKHSWEXGVBEM-SFHVURJKSA-N 463.559 4.105 0 40 JIAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccc(C(F)(F)F)c1 8834046 RIYYLKZWZRUOKU-UHFFFAOYSA-N 455.483 4.352 0 40 JIAB COc1ccc([C@@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)P(=O)(OC)OC)c(OC)c1 8925883 KCLMHILRRWXNDE-NRFANRHFSA-N 461.455 4.098 0 40 JIAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)NCc2ccccc2OC)cc1 9100820 KZOLBYFCDKHBTI-SFHVURJKSA-N 451.548 4.149 0 40 JIAB Cn1c(-n2ncc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(Cl)c2=O)nc2ccccc21 9130666 QZSAOXRHZLRMSU-UHFFFAOYSA-N 488.901 4.118 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1 9390855 ZCVFZPDJLNAZCL-ASXFNGKXSA-N 468.623 4.144 0 40 JIAB CN(CC(=O)Nc1sccc1C(N)=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9468061 YNLVFBCVPZZARD-UHFFFAOYSA-N 479.993 4.424 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc2c(C)cccc2s1 9505518 LHPZYWNIYNSNQG-UHFFFAOYSA-N 498.609 4.059 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CS[C@@]4(c5cccs5)CCC(=O)N34)n2)cc1 9544398 XBANMJUDFVYCHJ-HTAPYJJXSA-N 484.628 4.359 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 9601227 LQECDALRZZBOGC-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB O=C(CCCc1nc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9603678 VKJKEZRXUWQHLA-UHFFFAOYSA-N 494.020 4.167 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(N2CCOCC2)cc1 9714213 IQSYLFYRDYCVPC-FQEVSTJZSA-N 483.572 4.003 0 40 JIAB CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1 12141000 MSMCJGSZQVVNSV-UHFFFAOYSA-N 466.028 4.098 0 40 JIAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@H](C)c1ccccc1 12353455 CXTGYUSJQVSRQE-LJQANCHMSA-N 486.663 4.323 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1 12490210 JCJXTXHEZKSWSJ-JOCHJYFZSA-N 467.566 4.306 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccsc1 12527957 COWJZHDTEXBSDC-UHFFFAOYSA-N 477.995 4.291 0 40 JIAB C[C@H](NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2 12528783 PEXXFLJFCMEMAV-SELVFMLMSA-N 474.598 4.331 0 40 JIAB CCOC(=O)CC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 12529270 ODKNYGGBSQBJLM-UHFFFAOYSA-N 450.438 4.019 0 40 JIAB Cc1ccc(S(=O)(=O)n2cc(CCCN3CCn4cccc4[C@@H]3C)c(C(F)(F)F)n2)cc1 12775360 FKYLURSBFCXXSB-KRWDZBQOSA-N 466.529 4.258 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccccc3Cl)CC2)nc1 13042102 FJCGFFWCJMXSGX-UHFFFAOYSA-N 456.999 4.277 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NC[C@H]1COc2ccccc2O1 13117052 CVSHMAPIOCLAML-IBGZPJMESA-N 490.560 4.181 0 40 JIAB Cc1sc2nc(CN3CCN(C(=O)CCCCc4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C 13127869 ZDAPHSWWWMJNTC-UHFFFAOYSA-N 495.674 4.268 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C 13146540 CLACCZWNLGYUOX-ZHACJKMWSA-N 453.470 4.084 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)COc1ccc(-c2nnco2)cc1 14023166 RHFUCODRAJUYME-UHFFFAOYSA-N 453.886 4.256 0 40 JIAB O=C1Nc2ccccc2S[C@@H]1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14201353 ABGTUWMPYPQYPV-XMMPIXPASA-N 457.599 4.423 0 40 JIAB COc1cccc(-n2ccnc2SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1 14897497 UHTBNZXNLUOJAR-UHFFFAOYSA-N 454.508 4.249 0 40 JIAB C[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Br 15686894 PIOAJYMQCPBTRS-LBPRGKRZSA-N 460.397 4.436 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cncc(Br)c1 15744167 TTYLYAHHLXRGKC-UHFFFAOYSA-N 468.279 4.175 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16228379 JUDJDQIWNQYVAM-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB COc1ccc(NC(=O)c2cc(O)nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc23)c(OC)c1 16635365 BGYGRFSFQGTZQQ-UHFFFAOYSA-N 497.504 4.150 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCOC23CCN(C(=O)c2cccc(C(F)(F)F)c2)CC3)c(C)c1 16994220 GVPGHPPICVQJHW-UHFFFAOYSA-N 496.551 4.284 0 40 JIAB O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1)N1CCCCCC1 17200736 IZAQPCPLSKCZKG-UHFFFAOYSA-N 485.559 4.285 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc3c(s2)-c2ccccc2OC3)N2CCOCC2)cc1 18020423 QUNJNQHUQOEISU-OAQYLSRUSA-N 450.560 4.119 0 40 JIAB O=C(COc1ccc(N2CCCC2=O)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18157679 YTTWVMMVAXIHTA-UHFFFAOYSA-N 466.541 4.361 0 40 JIAB COc1cccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 19932697 RNSHXCNFYJJHAV-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2SC)cc1C 20009078 GKBLVOHSHFSUJE-OAQYLSRUSA-N 470.616 4.254 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)NCc1ccccc1 20024824 QRBWITRRWYRHIN-KRWDZBQOSA-N 470.616 4.387 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)cc1 20121651 HRZJKYJOXWGSPG-XMMPIXPASA-N 450.562 4.238 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 20529901 GGYWFOZRVHYOPE-UHFFFAOYSA-N 495.601 4.041 0 40 JIAB COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1 22107844 QVWGYXQTKMATRG-UHFFFAOYSA-N 465.554 4.271 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1Cl 22767543 GPDKFTOHTXMOOJ-OAQYLSRUSA-N 463.024 4.488 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC 24443213 HDCLWZHTGKLFKM-UHFFFAOYSA-N 490.482 4.432 0 40 JIAB COc1ccccc1[C@H]1[C@@H](C(=O)Nc2ccc(-n3nccn3)nc2)CCC(=O)N1c1ccc(C)cc1 24979302 IKYZFBFMUCGUPC-NVQXNPDNSA-N 482.544 4.102 0 40 JIAB CCCOc1ccc(C(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)c(=O)n3C)cc1 28049263 XVGVZRZTDIMMSX-UHFFFAOYSA-N 475.570 4.430 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(F)cc2)cc1OC 30753220 ANBVZOYINVNAPJ-MRXNPFEDSA-N 490.528 4.055 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ncc(I)cc1C 32125343 FKAGOLNEEKTOKY-UHFFFAOYSA-N 496.157 4.437 0 40 JIAB COC(=O)C1CCN(C(=O)CN(C)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 32513437 NJTXJNUTEKWAKC-UHFFFAOYSA-N 480.996 4.036 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640536 QICLVKSYPZLPGE-MOPGFXCFSA-N 469.415 4.471 0 40 JIAB Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3ccc(F)cc3)nnc12 33256859 FBJOLVCHOVIMKB-UHFFFAOYSA-N 465.554 4.075 0 40 JIAB CCOC(=O)NC(=O)[C@@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@@H](C)c1ccccc1 35142131 RMBDEWQGKJXVCR-YOEHRIQHSA-N 455.536 4.326 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccnn4C(C)C)nnc23)c1 36748530 XYMPSRHQISVNJL-UHFFFAOYSA-N 487.589 4.158 0 40 JIAB COCc1nn2c(nnc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40396109 ACHCCLHSRNVQJY-UHFFFAOYSA-N 475.936 4.157 0 40 JIAB CC[C@H](C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1C)c1ccccc1 41089580 ZFNGOGDROBZQGE-NRFANRHFSA-N 459.502 4.394 0 40 JIAB COc1ccc(N(CC(=O)N(Cc2ccco2)CC(F)(F)F)S(=O)(=O)c2ccccc2)cc1 49580893 YCOSHAYHRFNUBV-UHFFFAOYSA-N 482.480 4.075 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(C)c3)nc3[nH]ncc3c2=O)cc1Cl 51316560 NLAMMWSMWVPGML-UHFFFAOYSA-N 469.954 4.118 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 58438648 ZNCYUZYNHOXFCI-HNNXBMFYSA-N 459.509 4.026 0 40 JIAB CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cc(F)cc(F)c2)nc1O 64774598 RXZZHHHJBQSKMU-GFCCVEGCSA-N 473.505 4.236 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCc1cccc(Br)c1 67208046 CVBZUFWVOVAWBC-UHFFFAOYSA-N 481.306 4.013 0 40 JIAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 69977478 AGBLXHNDHFONPE-KNQAVFIVSA-N 451.498 4.453 0 40 JIAB Cc1cccc(NC(=O)Nc2cccc(CNC(=O)c3cccc(S(=O)(=O)NC4CC4)c3)c2)c1 72272844 XLAYVHWMKPSZQL-UHFFFAOYSA-N 478.574 4.010 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cc2ccccc2oc1=O 89873027 ADOPWOORGLQVHB-UHFFFAOYSA-N 454.891 4.500 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)cc2OC)cc1 96114961 KCOOFAKNTJALDQ-DHLKQENFSA-N 473.481 4.350 0 40 JIAB biogenic COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)OCCO3)cc1 96116195 KWUAEWMSWUGNSM-DHLKQENFSA-N 471.465 4.104 0 40 JIAB biogenic CCS(=O)(=O)[C@@](Br)(I)C(=O)c1ccc(-c2ccccc2)cc1 96518546 JCBRPUBNFQMKRR-INIZCTEOSA-N 493.160 4.455 0 40 JIAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1c(OC)cccc12 100029597 GMIVYJSSSIOCKF-FIKGOQFSSA-N 477.380 4.181 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)c3c4c(c(=O)oc23)CCCC4)O1 100786186 ZQPVUXMRFKMNRH-CALCHBBNSA-N 497.588 4.161 0 40 JIAB COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c1 101030913 ZWXHENJJFBRMMR-ZRBLBEILSA-N 464.905 4.408 0 40 JIAB C[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 101057645 JVKYCWVBOGIFCQ-JHESGUABSA-N 496.604 4.016 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1 102080733 HPTXZUSZCXNTSK-FNXDDIEXSA-N 490.600 4.194 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1OC 222753284 GHKMDJKETOJESY-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 223576655 BKINYOUVTVSWIN-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccccc2)c1C 223720704 RNEFZZGGJFEGHS-JWQCQUIFSA-N 462.619 4.474 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223917032 WVTZZKGXIFHTJJ-HNNXBMFYSA-N 465.377 4.251 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 224025637 OHRYPQQHDHVTJG-UHFFFAOYSA-N 458.624 4.321 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCSC1CCCC1 224459800 HUVUPNOOLQXXAC-UHFFFAOYSA-N 453.029 4.327 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(C)c1 224647856 HYCZLMHTLPXBOO-DEOSSOPVSA-N 456.995 4.483 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 225771005 WMVKGOKCGDLBSA-UHFFFAOYSA-N 483.040 4.197 0 40 JIAB CCOc1ccccc1NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225838890 CQZCAOQGIRMXGQ-UHFFFAOYSA-N 463.275 4.311 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1 245240896 UYKQYNBHNDYMFD-TYCQWZJGSA-N 450.560 4.362 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccccc2Cn2cccn2)n1 257252983 JXBQAOFWYCEAEI-HSZRJFAPSA-N 456.525 4.477 0 40 JIAB CC(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)on1 257274455 NLDBLVOXYIXJDH-AVRDEDQJSA-N 457.546 4.249 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)Cc2cccs2)CCO1)N1CCCCC1 257278956 OEJOEJJQQWUZTB-XMMPIXPASA-N 477.026 4.023 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)COc3ccccc3F)C[C@H]21 257332966 XZMKRIWWFLMNKI-QVKLTZRHSA-N 483.536 4.359 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1Cl 408592811 OSYLURNFWNMTJG-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 408614313 ASRBOILOTXKWSV-NRFANRHFSA-N 471.557 4.234 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)cc1 408615349 PFMKNAHKRFQZGK-HXUWFJFHSA-N 457.530 4.007 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408629551 DFGASUHHBWJRJU-MRXNPFEDSA-N 486.977 4.373 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]12 408655941 DNOBLCOPLDBMRB-RBLYABSFSA-N 499.350 4.491 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1 408656366 HPWFJDQQELNXES-GOSISDBHSA-N 454.482 4.008 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408663891 PBHHYHKTZWRWAD-YJGRUCBDSA-N 474.557 4.309 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 408693920 BSYODLUMTZOEKA-UHFFFAOYSA-N 478.636 4.297 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1 408783670 OGFTZNCXBNHUDW-FJJYYWMZSA-N 452.317 4.159 0 40 JIAB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(I)c1O 408816673 JZORLWHEVSEICL-ZROIWOOFSA-N 453.257 4.246 0 40 JIAB O=C(Nc1ccc2nccnc2c1)c1ccc(OC(=S)N2CCN(c3ccccc3)CC2)cc1 408975253 LIIWTNORAHPTES-UHFFFAOYSA-N 469.570 4.368 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccc(Cl)cc1 409168578 MZSQIEHGHCKSSP-OVCLIPMQSA-N 467.728 4.483 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C1=O 409242339 QYOQDTRTDMFGEX-YBFXNURJSA-N 471.941 4.230 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)cc2OC)cc1 409339464 IKPCXKSIEZHGFL-HAHDFKILSA-N 485.540 4.368 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)Cc2ccccc2)cc1 409389643 QWALOKGBOJQXCN-UHFFFAOYSA-N 456.589 4.247 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3snnc3C)ccc21 643578785 RIBPYZHUKYLKBA-UHFFFAOYSA-N 499.681 4.075 0 40 JIAB COc1ccccc1CN1CCCC[C@@H]2[C@H](OC)CCCN2C(=O)c2cccc(c2)OCC1 2037980601 AKRPQUICTJTECF-AOYPEHQESA-N 452.595 4.380 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2CCc2ccccc2)CN(C)C(=O)c2cccc(c2)OCC1 2037989033 SEMPMKDTXVMTNC-GDLZYMKVSA-N 477.649 4.247 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 913812 PLHJAESFOACVRH-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1 1003884 IKFDXTLONRAEGN-SDNWHVSQSA-N 457.602 4.100 0 40 JIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359595 HLHRZHOBILFYBO-CQSZACIVSA-N 455.433 4.463 0 40 JIAB CCc1ccc(Cl)c(CC)c1NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1 2663228 SNUVLEPMVVSARL-KPKJPENVSA-N 462.999 4.138 0 40 JIAB COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccc(Br)cc3[C@H]2c2ccccc2)cc1 2686374 FMGJQVCVSIWDFC-JOCHJYFZSA-N 487.375 4.190 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1cccnc1Cl 2725949 UWFROVIKJOCEJA-UHFFFAOYSA-N 465.922 4.442 0 40 JIAB CN(C)S(=O)(=O)c1cccc(COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)c1 3322802 RKOZQSBXWZGGEC-UHFFFAOYSA-N 467.572 4.208 0 40 JIAB CCOC(=O)c1sc2nc(CSc3nnc(-c4cccc(C)c4)n3CC)[nH]c(=O)c2c1C 3338045 PEWLAEVVPZSFAS-UHFFFAOYSA-N 469.592 4.349 0 40 JIAB CC(=O)c1ccc(N([C@@H](C)C(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 3388576 JSPIBORTFJJTKV-IBGZPJMESA-N 450.560 4.098 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc(C(C)=O)c1C 3501382 DOMXWCMTWKVJIF-UHFFFAOYSA-N 472.592 4.445 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1 4121674 VHLNBPSEHVKZTM-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccccc4)ccc(=O)n2C3)cc1 8300107 QGHGTVJEKMNPAI-ZWKOTPCHSA-N 473.533 4.152 0 40 JIAB biogenic,in-vitro COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCc3cccs3)C2=O)cc1 8682830 HKJLXMAHVGHALN-OAQYLSRUSA-N 467.522 4.305 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CCc3ccccc3C2)s1 8684497 WAORCEVSIRLDJN-UHFFFAOYSA-N 476.645 4.031 0 40 JIAB COc1ccc(/C=C/C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 8824587 STADTPARQDNIHA-LVANHBEFSA-N 454.592 4.077 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1 8828678 RAZUXTHZWVLBHD-KRWDZBQOSA-N 499.643 4.164 0 40 JIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1OC 8852056 LPPVNMMUAXYONV-UHFFFAOYSA-N 461.540 4.211 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C[C@H](C)O1 8881303 UMAUMMHZJSTDRP-STQMWFEESA-N 476.904 4.409 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2F)ccc1N1CCCC1 9097222 IZJRCLLKCRSOMA-UHFFFAOYSA-N 499.564 4.253 0 40 JIAB CCCCCCn1nc(C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2c1=O 9119466 DPMMTFHIUVCWJN-HSZRJFAPSA-N 461.562 4.327 0 40 JIAB CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCOC)ccc1O 9123997 LIEACXYXNMYZQE-JOCHJYFZSA-N 457.914 4.040 0 40 JIAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N(C)C)cn2)c(C)n1CCc1cccs1 9255159 COAFTFHXBKMLQV-UHFFFAOYSA-N 463.650 4.029 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CCNC(c2ccccc2)c2ccccc2)c1 9257512 PUAKTAQNYSOYNP-UHFFFAOYSA-N 472.010 4.298 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)c(C)c2)cc1C 9356520 NMGDWAUXJASVHF-UHFFFAOYSA-N 468.531 4.159 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 9404719 PGJMZPCRGUKADL-UHFFFAOYSA-N 496.639 4.340 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@@H]3CC)nc3c(c2=O)SCC3)cc1 9415875 JHRVBIKCQUKNSW-INIZCTEOSA-N 459.637 4.163 0 40 JIAB Nc1nc2sc3c(c2c2nnc(SCC(=O)Cc4ccc(Br)cc4)n12)CCCC3 9453021 VSVCUEUIXIECPZ-UHFFFAOYSA-N 488.436 4.466 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9463636 BQBUDLQYTTVLIL-QGZVFWFLSA-N 464.543 4.240 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CCN(c2ccccc2)CC1 9606576 XWPMJPFTSGFAFV-FQEVSTJZSA-N 473.602 4.416 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cc(Cl)ccc1Cl 9664376 CAMPZIBBWCBCSD-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB O=C(Nc1ccccc1N1CCOCC1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 9712058 VVAFTANGIXGIMN-VWLOTQADSA-N 475.976 4.382 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc2)cc1 9783206 DDOZHUUBXTWGEH-UHFFFAOYSA-N 477.542 4.069 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 10276144 HBTJBPFBRIZBDP-UHFFFAOYSA-N 477.611 4.316 0 40 JIAB CCn1c(CSc2nccn2-c2ccc(C)cc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 11168840 LHECQQLOMCSZLK-UHFFFAOYSA-N 469.636 4.401 0 40 JIAB CC(C)n1ncc2c(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)cc(-c3ccco3)nc21 12263934 UNIYFXKFPCCIPD-UHFFFAOYSA-N 465.535 4.064 0 40 JIAB CSc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1 12630828 CGCFUQSZIVTPEE-UHFFFAOYSA-N 456.545 4.233 0 40 JIAB O=C(Cn1nc(-c2ccncc2)nc1SCC(=O)NC1CCCC1)Nc1cccc2ccccc12 12641517 PRAFLVIUAUQVDW-UHFFFAOYSA-N 486.601 4.283 0 40 JIAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12712399 UVUIVMBDQHZEOE-AREMUKBSSA-N 473.577 4.265 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)N2CCN(Cc3ccccc3)CC2)c1 12773313 HWQDMLZXHBPGOK-UHFFFAOYSA-N 475.614 4.384 0 40 JIAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12892636 MRXDBJRIGKZUHN-NRFANRHFSA-N 450.963 4.147 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccc(Br)cc1 12946600 BBGOVHCKVSPQPE-LJQANCHMSA-N 451.386 4.178 0 40 JIAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(OCc3ccccc3)cc1)C2=O 13057849 LMUMCWYBWFZZRA-QYBDOPJKSA-N 450.535 4.308 0 40 JIAB Fc1ccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2CCN2CCOCC2)cc1 13164126 KIOLHFQBDAKHRU-UHFFFAOYSA-N 465.554 4.364 0 40 JIAB Cc1nc2cc(NC(=O)c3cccnc3SCC(=O)Nc3ccc4c(c3)OCO4)ccc2o1 13164184 RPWSGLVPWJAWCX-UHFFFAOYSA-N 462.487 4.243 0 40 JIAB COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2Cl)n3C)c1OC 13567505 KUEFEDLXZKEYHS-HNNXBMFYSA-N 471.966 4.217 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 13585145 BISGIGAYWSBTPL-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc(-n2c(C)nc3ccc(OCC(=O)NCc4ccc(Cl)cc4)cc3c2=O)cc1 13736421 BKWNHRXNSWKKIO-UHFFFAOYSA-N 463.921 4.051 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1F 13739400 PPQYCPWKRUJQPR-CYEGBWLXSA-N 491.371 4.244 0 40 JIAB O=C(c1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14249139 JBMWIKLFWKIKFQ-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB CCOc1ccc(-n2c(CSc3nc(C)c(C)c(C)c3C(N)=O)nc3ccccc3c2=O)cc1 14250713 WWOCZBUQYJYTEL-UHFFFAOYSA-N 474.586 4.496 0 40 JIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14277028 ZIKJISRJBNJMRX-UHFFFAOYSA-N 482.993 4.331 0 40 JIAB NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2c1CCC2 15822850 SBLJUHCYAARGAR-UHFFFAOYSA-N 475.979 4.042 0 40 JIAB COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccc(C(C)C)cc1 15864557 WVTOWPDQUODTPU-UHFFFAOYSA-N 460.577 4.071 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(C(F)(F)F)cc3)co2)s1 16047787 WFKAGJMJJLDJGT-UHFFFAOYSA-N 485.465 4.370 0 40 JIAB CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1F 16688750 HNGKVNDPGSLSDH-UHFFFAOYSA-N 493.000 4.437 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(F)F 16740746 OTRQCBFHPMJMDW-FQEVSTJZSA-N 455.465 4.433 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=C(C)c4cc(C)ccc4N2[C@H]3C(=O)C(C)(C)C)cc1 18022007 CJMQYTKMFGVVKA-NEWJYFPISA-N 458.558 4.399 0 40 JIAB CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009572 IURWIQNZSCRXIS-OAQYLSRUSA-N 472.994 4.439 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20105410 KMSVBPSSVMJAKI-IBGZPJMESA-N 498.601 4.175 0 40 JIAB Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 20408257 XFPBJJIFCKBQNU-UHFFFAOYSA-N 451.526 4.147 0 40 JIAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449629 DKSHDKGIVXOVTE-HNNXBMFYSA-N 452.507 4.421 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(C)cc(C)c3)nc(O)c2C1 20467760 SSZJXPHBTUIGQK-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)Nc1ccc(F)cc1F 21942500 DTYVXFLWDUYTKE-UHFFFAOYSA-N 461.877 4.014 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(COCC(F)(F)F)cc1 21970039 WPNNWFNWVBVPRQ-UHFFFAOYSA-N 468.453 4.089 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22309008 UQXLPGHHYNGAKN-QHCPKHFHSA-N 456.539 4.297 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)c1 23126319 CWIHEXXGTSLZNB-UHFFFAOYSA-N 493.317 4.169 0 40 JIAB C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23597167 QGUZIFKFCGIBBW-NSDYXAQKSA-N 498.977 4.124 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nnc(C2CC2)n1Cc1ccco1 23600797 QKIPAUDYXWLOOR-UHFFFAOYSA-N 460.581 4.328 0 40 JIAB Cc1ccccc1CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32641008 GDIGMZRDOSSIHO-FUHWJXTLSA-N 469.401 4.172 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)C2CCCCC2)cc1Cl 33871235 RTRIHZPLUZPCMU-UHFFFAOYSA-N 497.013 4.328 0 40 JIAB Cc1cc(C)n(CCN(C(=O)c2ccccc2S(C)(=O)=O)c2nc3c(F)cc(F)cc3s2)n1 35597620 HUDBBWMMOFADFX-UHFFFAOYSA-N 490.557 4.138 0 40 JIAB CC1CCN(c2nc3nc(SCC(=O)Nc4ccccc4)n(C(C)C)c(=O)c3s2)CC1 38654810 CZSQGGDHNNHKNR-UHFFFAOYSA-N 457.625 4.401 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 38772665 DPBFIVAGWNAWTP-IBGZPJMESA-N 498.601 4.175 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 46769021 WAQZIBYDEZTLMU-IEBWSBKVSA-N 495.041 4.416 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 57281346 GKOHJYPAFXXMEQ-JOCHJYFZSA-N 470.529 4.231 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)c1 57426170 JQDXNSITXOWSFD-UHFFFAOYSA-N 457.621 4.398 0 40 JIAB CC(C)c1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)cc1 57429012 XFBMVZIDWBIMLN-UHFFFAOYSA-N 455.486 4.254 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491830 KLCMIVSZIIAVCU-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB CCOc1ccc(-c2nc(Cn3ccn4nc(-c5ccc6c(c5)OCO6)cc4c3=O)c(C)o2)cc1 64977497 CKDCSYOENBPVNI-UHFFFAOYSA-N 470.485 4.302 0 40 JIAB COc1ccc(C(=O)CCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c(OC)c1 72341358 VBUDEDAFHCKYNG-UHFFFAOYSA-N 481.574 4.266 0 40 JIAB CC(C)Oc1ccc(NC(=O)c2ccc3nnc([C@H]4CN(Cc5ccccc5)CCN4C)n3c2)cc1 96156652 LZAJZMDTFZKJMD-RUZDIDTESA-N 484.604 4.258 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 100204502 XALHQXDHFNSMKV-KWUXWPFKSA-N 457.313 4.177 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)sc2c1CCCC2 100587377 FHWYVIJGQZWILE-LRGYGIHKSA-N 490.581 4.367 0 40 JIAB O=C(NC[C@H]1CCCN(Cc2ccccc2)C1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 106155171 AJDJEASCEUBGGS-GGAORHGYSA-N 454.014 4.221 0 40 JIAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OC 110708186 JWVMHEXNELRSRL-CXDFQFJYSA-N 467.609 4.081 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccccc2OC)cc1 113938148 NAQGJWAHPMZNHD-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)cc1 222703329 ZDTKPOZYYIJAED-UHFFFAOYSA-N 472.538 4.063 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 222870405 NOGWWJMBDMXSGY-MHZLTWQESA-N 490.600 4.249 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 222981891 MUJPXBGFCJYHHZ-UHFFFAOYSA-N 493.006 4.209 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027590 VUNOVDMOAZTBTD-XMMPIXPASA-N 480.992 4.122 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 223079484 KTZIHWBTTFDHPX-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119211 ZORWDFKUVUMFJJ-DEOSSOPVSA-N 458.624 4.388 0 40 JIAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223360971 WRGFSJLFZQZDGI-RUZDIDTESA-N 450.966 4.151 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(C(F)(F)F)c3)cc2)cc1 224328999 DUGGHMVWFJCYTG-UHFFFAOYSA-N 478.492 4.469 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224796172 JLJGSSWTWCQBDE-JOCHJYFZSA-N 498.476 4.450 0 40 JIAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1)N1CCOCC1 225550501 SZBMWGYTCZRWHI-UHFFFAOYSA-N 456.970 4.418 0 40 JIAB Cc1ccc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256027849 GDMNCWRSLLPYQJ-AZGAKELHSA-N 498.535 4.121 0 40 JIAB Cn1cc(CCC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1 257335702 YLMHIHUAJULGRY-AREMUKBSSA-N 487.044 4.097 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 260743628 NQUKFUBKUZMQFP-GOSISDBHSA-N 486.565 4.306 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4sncc4c3)C2)cc1C 260749123 SWMCGWISKYKMRB-INIZCTEOSA-N 459.593 4.043 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1Cl 408553505 ABXUEQOATSBHLM-UHFFFAOYSA-N 473.378 4.194 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC)c(Cl)c3)CC2)cc1C 408559869 NDUMDOAUUVSOTO-UHFFFAOYSA-N 466.987 4.095 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 408615063 LMBJBHQRFPCNSW-OAQYLSRUSA-N 471.557 4.315 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408643919 GPTDFFRHELFWAJ-QUCCMNQESA-N 450.922 4.230 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@H]2C1 408673723 XSXSUCYBKGKMTO-UXPWSPDFSA-N 478.932 4.144 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408673937 YAJKNSOMZPQUAZ-AGILITTLSA-N 486.568 4.226 0 40 JIAB O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1F)OCc1ccccc1 408998556 BIAPSNQHIFEHQJ-QFIPXVFZSA-N 450.466 4.193 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1 409063148 HSIUATMRWOJKOS-UHFFFAOYSA-N 494.032 4.151 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)CSc1nc(O)c2ccccc2n1 409179124 PGUKVFABRQQBAN-UHFFFAOYSA-N 465.316 4.288 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O)Nc1ccccc1F 409212693 PLTLRJGDRAAJDH-FYJGNVAPSA-N 463.440 4.075 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409355772 DQGSODDHVCBLLU-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB Cn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cccc21 524729913 OBBBFWYRMPUSAR-VWLOTQADSA-N 450.498 4.322 0 40 JIAB biogenic Cc1cc(C)cc(C(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)c4cccnc4)c4ccccc4CN23)c1 585110142 NNEPZJMCUBGOSU-LOSJGSFVSA-N 454.574 4.122 0 40 JIAB NC(=O)c1cc(-c2nc3ccc(C(F)(F)F)cn3c2-c2c(O)c3ccccc3oc2=O)ccc1O 604419248 XJPZJUJQXBSPSJ-UHFFFAOYSA-N 481.386 4.304 0 40 JIAB O=C(c1cnccn1)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643568230 RFGFMBUZOWZYCW-UHFFFAOYSA-N 466.541 4.181 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OCCCn1ccnc1 2037928501 YRMBKTPHMNVIJR-MHZLTWQESA-N 483.584 4.296 0 40 JIAB COc1ccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3ccccc3OCC2)c(F)c1 2037980717 GCOILUPDDYEGST-SQJMNOBHSA-N 470.585 4.376 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 885126 MDONMFBBUSDQPO-UHFFFAOYSA-N 472.570 4.417 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 923309 PGMUEWTZAJPIEQ-JOCHJYFZSA-N 454.592 4.132 0 40 JIAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334873 UDCWQLRLOYWITJ-MRXNPFEDSA-N 497.386 4.198 0 40 JIAB COc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(OC)cc5)nsc34)CC2)cc1 1370776 BTZUCOXFZYOAGL-UHFFFAOYSA-N 476.562 4.125 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(OC)c(OC)c3)N2C1=O 2250044 UDEDYAUDDUXKKX-IRLDBZIGSA-N 466.559 4.486 0 40 JIAB CCOc1ccccc1N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 2627111 MBXJODCXKSLUEI-UHFFFAOYSA-N 452.605 4.434 0 40 JIAB O=C(OCc1ccc(Br)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1O 3254073 VRASISBQJLNXPU-UHFFFAOYSA-N 468.350 4.374 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3260263 HQPVFFRZZJIUCZ-JPYJTQIMSA-N 456.498 4.211 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccco1 3305000 PEDKPIDSBBHJRZ-UHFFFAOYSA-N 486.899 4.459 0 40 JIAB O=C(CSc1ncccc1C(=O)N[C@@H]1CCCc2ccccc21)Nc1ccc2c(c1)OCO2 3321176 SJKPSZCWWHZFEE-HXUWFJFHSA-N 461.543 4.349 0 40 JIAB COc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1OC 3381593 JJMRWEAKXRCXIW-UHFFFAOYSA-N 450.495 4.461 0 40 JIAB CCOc1ccc(NC(=O)CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)cc1OCC 3417863 PIQBDQDNIMOMRL-UHFFFAOYSA-N 492.601 4.291 0 40 JIAB Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)c3)cc2s1 3447233 HEHWYQQIFYEHMF-UHFFFAOYSA-N 492.626 4.368 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccccc2)c1 3530333 JKUZMZMWUWZIRW-UHFFFAOYSA-N 457.935 4.200 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(C)cc1C 6078365 RQXFOCQVHWMXAL-UHFFFAOYSA-N 480.634 4.414 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6193318 DIVIYPTUIQXTBM-UHFFFAOYSA-N 486.613 4.225 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)NC[C@@H](O)c3ccccc3)c3c4c(c(=O)oc23)CCCC4)O1 8791716 ZDAFHRRAKCHIIS-OAQYLSRUSA-N 477.557 4.004 0 40 JIAB biogenic Cc1c(S(=O)(=O)CCNC(=O)NCCc2ccccc2)c2ccccc2n1Cc1ccccc1 8808543 HGJRPOQOGOZKML-UHFFFAOYSA-N 475.614 4.314 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Cl)ccc2Cl)CC1 8831670 JPTAMZNQWUWAPL-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB CCCCCNC(=O)c1c(N)n(Cc2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 8835998 GPWRNZVLXABAJM-UHFFFAOYSA-N 477.565 4.161 0 40 JIAB Cc1ccc2c(COC(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)cc(=O)oc2c1C 9128032 SCWYYRFJMXXGED-DEOSSOPVSA-N 455.510 4.494 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(SCC(=O)c3ccccc3)sc2N2CCOCC2)cc1 9222797 KJNNVLVDDLXBFB-UHFFFAOYSA-N 474.629 4.096 0 40 JIAB O=C(CSc1nnc(NC(=O)Cc2ccccc2)s1)Nc1cccc(C(F)(F)F)c1 9600054 ZOTUCDQMPDHSTK-UHFFFAOYSA-N 452.483 4.469 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1Cl 9613026 HKOUTPUCDRNOSH-IBGZPJMESA-N 477.948 4.027 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccccc2SCC(=O)N2CCCC2)N2CCCCC2)cc1 9766721 BSVAGOWFFDHGIG-XMMPIXPASA-N 481.662 4.367 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(-n3nncc3-c3ccc(C)cc3)cc2)CC1 9793993 WJFHAKNUTHERAJ-UHFFFAOYSA-N 453.546 4.214 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 10695179 ZPBHHGOQQQHQSY-CRAIPNDOSA-N 455.407 4.413 0 40 JIAB COC(=O)c1ccc(OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)cc1 10794786 PDQZZJKLERMKRR-FQEVSTJZSA-N 480.542 4.309 0 40 JIAB O=C(N[C@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12269619 KLMPWEHDSIXGBA-JOCHJYFZSA-N 476.570 4.333 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N(Cc3ccccc3)[C@@H](C)C3CC3)nnc2N2CCOCC2)cc1 12527560 YTNWYHACGOSXRN-NRFANRHFSA-N 491.661 4.332 0 40 JIAB COc1cccc([C@H](NC(=O)CCCOc2ccc(Br)cc2)c2nccn2C)c1 12535784 AGCUZVCYDXJTNL-NRFANRHFSA-N 458.356 4.256 0 40 JIAB Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)CC1 12555426 QHWHMXVETOLNQZ-UHFFFAOYSA-N 484.021 4.089 0 40 JIAB COc1ccc2c(c1)C(=O)N(c1ccccc1C)C(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O 12560555 RCZJWRBTTLEHCH-JJIBRWJFSA-N 494.551 4.441 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)c1cnccn1)c1ccc(OC)cc1 12635155 AUWCUUNSDOUCFX-JOCHJYFZSA-N 450.514 4.317 0 40 JIAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 12662543 OKOQIAFXZBJNDQ-BKMJKUGQSA-N 475.589 4.450 0 40 JIAB biogenic Nc1c(N(CCC2=CCCCC2)C(=O)c2ccccc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 12749950 FUUSOGKNJLZNFS-UHFFFAOYSA-N 478.980 4.358 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc(Br)cc1 12785700 CSXCFXGURLRYLS-UHFFFAOYSA-N 464.747 4.157 0 40 JIAB Cc1ccc(NC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1I 12808109 FOHORTPSIYCRGJ-UHFFFAOYSA-N 493.370 4.348 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1cc(Br)ccc1I 12976075 JDAWHOPQXVJFSI-UHFFFAOYSA-N 485.119 4.433 0 40 JIAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 12979932 AYODELFFMRYBJR-UHFFFAOYSA-N 497.617 4.141 0 40 JIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@H](C)c1ccc(Br)cc1 12981973 IYZSYAWBKMNATM-KUHUBIRLSA-N 450.352 4.434 0 40 JIAB Cc1nn(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccccc4F)cc3)nn2)c(C)c1C 13010106 CUTVZCNDKSFFDS-UHFFFAOYSA-N 452.515 4.271 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@H]4CCCC[C@@H]4C3)c2c1C 13040952 LHWQKASCLAWWMB-QZTJIDSGSA-N 458.628 4.025 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)Nc1ccc2c(c1)OCO2 13114363 GTZSTSQACSUVBU-UHFFFAOYSA-N 484.331 4.255 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 13149445 RHBPIINQWUGDFM-IBGZPJMESA-N 471.513 4.461 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(C)cc1 13502500 WCCVKALOGHVUNG-VWLOTQADSA-N 459.550 4.019 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(c3cccc(C)c3C)CC2)cc1 13504978 YQLMAJBIHODEHL-MUUNZHRXSA-N 498.631 4.267 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 14185442 GCGHYQLCSQDRRA-CJAUYULYSA-N 466.541 4.175 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1Cl 14269201 WGIVVTHCCLEJDQ-UHFFFAOYSA-N 472.983 4.340 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cc1Cl 15433859 OAOOBFBMYZYZEU-HZPDHXFCSA-N 481.014 4.300 0 40 JIAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4ccc(OC)cc4OC)no3)n2)cc1 16954633 AZZGGEUBVCGMQK-UHFFFAOYSA-N 452.492 4.217 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cc2ccccc2oc1=O 17201124 JBOVQASFEXZNKH-UHFFFAOYSA-N 478.501 4.326 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Br)cc1 18246874 AZLPHLUVRBHQJG-KDURUIRLSA-N 470.319 4.168 0 40 JIAB O=C(CCc1nc2ccccc2c(=O)n1C1CC1)OCc1cc(=O)oc2cc3c(cc12)CCC3 18995302 PDWCHPNOAAYAQJ-UHFFFAOYSA-N 456.498 4.003 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(C(=O)OC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938038 JSKLYMNZDRXJLS-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1cccc(I)c1 20437955 ANEOMOIXOJEAKD-UHFFFAOYSA-N 478.311 4.170 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 20451004 MZLGXEAFPXNENL-HXUWFJFHSA-N 472.529 4.384 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(C)c1 20487894 ABHDMZSMCJOPPE-MRXNPFEDSA-N 453.402 4.018 0 40 JIAB O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 20760904 BBGDJRIMHXBWMY-IBGZPJMESA-N 454.324 4.087 0 40 JIAB biogenic Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(I)cc3)n2)cc1 20765148 ZXQNIRJZUAZQJV-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C)nc1O 21882716 HZYKWMKOMBGBLB-HNNXBMFYSA-N 451.552 4.329 0 40 JIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3cccc(-c4nnnn4C4CC4)c3)nc2n1 22226506 KEAVHHRRTUOHED-UHFFFAOYSA-N 497.588 4.274 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC 22627209 WDGRCHUWQGTIJV-JOCHJYFZSA-N 497.596 4.263 0 40 JIAB CCNc1nn(CC(=O)Nc2ccc(Br)cc2)c(N)c1-c1nc(-c2ccccc2C)no1 23125416 HMRVETHSSHEACB-UHFFFAOYSA-N 496.369 4.324 0 40 JIAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(Cc3ccc(Cl)s3)CC1)C2=O 23257687 INYDVMMBKDCFCA-UHFFFAOYSA-N 453.052 4.004 0 40 JIAB COc1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1NS(C)(=O)=O 24679508 KEXDVZCTMKWXLH-UHFFFAOYSA-N 453.564 4.410 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc(OC)c1 26090233 YYHMVNQYBPNLBF-UHFFFAOYSA-N 453.545 4.195 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)CC2)c1C 26114134 FYKAFQLZPPGCCX-UHFFFAOYSA-N 469.632 4.152 0 40 JIAB O=C(Nc1ccc(-c2cc[nH]n2)cc1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 31561536 VRNXWIQXUXQSLO-UHFFFAOYSA-N 478.496 4.135 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)c(Cl)c2)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640792 WGFIPDIPQDNAJV-WBVHZDCISA-N 457.404 4.277 0 40 JIAB Nn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1-c1cccc(Cl)c1 32754384 NLTWZRHXBNPUJZ-UHFFFAOYSA-N 465.970 4.106 0 40 JIAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)Nc1cccc(I)c1 32957661 CEGVXEBBWZUMAK-MRXNPFEDSA-N 462.316 4.397 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1 37189601 FSJSQUNPRVRSBW-BVAGGSTKSA-N 494.661 4.288 0 40 JIAB CN(C)c1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 38693481 IAWFRDLYHSCXTA-UHFFFAOYSA-N 453.539 4.286 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(F)cc1 38754284 PISPMLIYDPUIJI-OAHLLOKOSA-N 483.403 4.007 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39757450 WRRWDCFEDPPKRA-SFHVURJKSA-N 473.976 4.239 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 44844631 GJWVOBPUNHOXIL-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB COc1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 44846635 CJZHDXZXCLZNTL-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)cc1 44900513 DEPBXKVPAUCYSV-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB Cn1cccc1[C@H]1CCCN1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57335938 DBKZCKTYJSNOJD-HHHXNRCGSA-N 457.622 4.123 0 40 JIAB CN(c1ccccc1Oc1ccccc1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl 58135647 ZXBDBEBCNYFMGF-UHFFFAOYSA-N 451.953 4.361 0 40 JIAB CC(=O)c1ccc(N2CCN([C@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)c(F)c1 58173756 ONIBPTVCCDOMMX-HXUWFJFHSA-N 459.565 4.445 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2ccccc2OC)n1 61997044 VSXZBFZLPFFRFF-HNNXBMFYSA-N 469.032 4.131 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985970 FJWVAEZEOSOITI-DEOSSOPVSA-N 450.560 4.461 0 40 JIAB Cc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccc4c(c3)CCCC4)n1C)OCCCO2 64987199 OSTRDSLAEMBBRL-UHFFFAOYSA-N 478.618 4.239 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C 64987241 DUGLUJPYMDZENL-UHFFFAOYSA-N 489.395 4.445 0 40 JIAB COc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@@H]2c2cccc3nccnc23)cc1 72314657 MUFYNCDFPZKLKJ-HXUWFJFHSA-N 450.545 4.240 0 40 JIAB O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086345 WZQVHIKDPLXDME-KYDUXHCKSA-N 462.549 4.443 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cs1 102788105 ACUABJJSWODMFS-JKRLWXMKSA-N 497.617 4.355 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1c(F)cccc1F 107975524 HLEFYUGCFSCZDG-UHFFFAOYSA-N 478.904 4.387 0 40 JIAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OCC 110708373 UDKFLLFVRSMQKH-PNWWAVQQSA-N 481.636 4.471 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2 223100502 GDNONZYYCMYBMP-UGKGYDQZSA-N 462.999 4.013 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 223158691 PUUOUFGWVSZAIN-QFIPXVFZSA-N 490.503 4.119 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)ccc1C 223766306 AFLNJXXMHRBXFR-AREMUKBSSA-N 474.601 4.467 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 224002841 UEAGHDUJSZFOPS-IBGZPJMESA-N 498.601 4.175 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224154886 GRFMWROUZXUQLC-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CCc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1 224532257 BQKLCLSZYYWXOK-UHFFFAOYSA-N 471.667 4.098 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224663766 HVJODEIHLZASEF-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCCC2)c2ccccc2)cc1 224810989 WXNZTSZWTOWOTK-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 224900718 ZEUJITRQLINQOI-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225061705 RYNQNUUBFXQARD-AWEZNQCLSA-N 488.418 4.090 0 40 JIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)s1 225444937 QVLAIHHXLJNMPF-PMACEKPBSA-N 458.634 4.309 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)ccc1Br 225587910 XVRNBKPIFCIPBI-MRXNPFEDSA-N 465.363 4.217 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(S(C)(=O)=O)cc1 225866609 KYMCMLJNGGNYLO-LEYFIJQKSA-N 466.559 4.030 0 40 JIAB Cc1cc(Nc2cccc([C@@H]3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)[nH]n1 257289144 PXDOVOYBHJFBPL-OAHLLOKOSA-N 465.501 4.444 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C)CC1)c1ccc(Cl)cc1 408553846 BLOOLQGRDRGRPK-UHFFFAOYSA-N 450.988 4.111 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)OC)cc2)cc1NC(=O)c1ccccc1F 408556374 ICTRKBKBSWJCTN-UHFFFAOYSA-N 472.494 4.064 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N1CCC(Cc2ccccc2)CC1 408557760 OSGDKFMQEHTCNP-UHFFFAOYSA-N 491.053 4.375 0 40 JIAB COc1cccc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)O)c2)c1OC 408566009 MOIFELKSXYZIAU-UHFFFAOYSA-N 476.529 4.086 0 40 JIAB Cc1cccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc3c(c2)OCO3)c1 408602348 DBKDHZDKEGVDHC-UHFFFAOYSA-N 490.903 4.293 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1 408636937 WMMSTLSNSXYCNO-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@@H]2C1 408640186 HZDVAZPOJCGUMI-ZPGKAZOCSA-N 480.948 4.224 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C 408646371 IUBCLBOIOYWXRZ-CYBFNFJCSA-N 488.971 4.250 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 408653840 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DIPUEVFOTIOCBJ-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409390463 FPQSONAGOBSBLC-HXJASHHUSA-N 482.514 4.057 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 409409303 HCVVVYMZQNZZRM-UHFFFAOYSA-N 452.576 4.394 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccnc(N)c3)CC2)C(=O)N1 643579513 DCFRFVGOVBTLOA-QHCPKHFHSA-N 478.637 4.223 0 40 JIAB COc1cccc(CN2CCC[C@@]23CCCCN(C(C)=O)CCOc2cccc(c2)C(=O)N(C)C3)c1 2037988846 LINORBUVVCBYHH-GDLZYMKVSA-N 493.648 4.213 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 713915 SOEBERCJCTWLMN-UTNLWQBASA-N 467.521 4.059 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1 887520 UXFKUAKTFIWYPZ-FQEVSTJZSA-N 495.008 4.183 0 40 JIAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)NCc2ccco2)cc1 908329 MZDLRZPTQCJROY-UHFFFAOYSA-N 480.619 4.276 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2ccc(OCc3ccccc3)cc2)N2NC(c3ccccc3Cl)=NC2=N1 940713 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0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)N2CC=C(c3ccccc3)CC2)ccc1C 8684415 JDDOFJFMUWAPCW-FQEVSTJZSA-N 455.624 4.142 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)s1 8753733 PROAENKISXJESX-UHFFFAOYSA-N 463.993 4.256 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc(OCC)c1OCC 8880454 MAPISXASOJLMEE-UHFFFAOYSA-N 455.580 4.455 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c(OC)c1 9364884 CLWKUCCDLTUDTO-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C[C@H](NC(N)=O)c1cccc(Oc3ccccc3)c1)CC2 9467379 DKVAPNRCUSQPBV-QHCPKHFHSA-N 475.545 4.181 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CC=C(c2ccccc2)CC1 9468817 PTTHDVXXXSUHPT-UHFFFAOYSA-N 462.527 4.146 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 9634609 ADPFQMYKFMTQHK-UHFFFAOYSA-N 465.918 4.080 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)cc1 9666311 FMTSNTODVRGFGC-UHFFFAOYSA-N 497.594 4.057 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(Cl)c2c(c1)OCCCO2 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40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(CN4CCCCC4)cc3)n2)cc1 12585367 OUKVCWGONSPCAJ-UHFFFAOYSA-N 470.620 4.420 0 40 JIAB CCc1ccc(OCC(=O)NCc2nc(-c3ccccc3Cl)no2)c(Br)c1 12655054 KDKCAUCIBQEUSY-UHFFFAOYSA-N 450.720 4.410 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1C 12806612 WIJKRQXMXPRJGQ-LITSAYRRSA-N 467.569 4.293 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1Br 12821539 QSZZXEOELPAKFI-MAUBAPBLSA-N 477.424 4.339 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)C[C@H](C)O1 12902137 RQRRAJDUWITDPB-GOTSBHOMSA-N 492.641 4.370 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc([C@@H]4COc5ccccc5O4)n3C)on2)cc1 13028737 VUXCXZKZALZADJ-IBGZPJMESA-N 463.519 4.022 0 40 JIAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)NCc1ccccc1 13098880 SMYUXQLYZDATPT-UHFFFAOYSA-N 453.498 4.393 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCN(Cc2ccccc2)CC1 13114975 KZNAFUATYQURFE-INIZCTEOSA-N 487.423 4.324 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 13164009 TUTRRIIXXQYBDY-GFCCVEGCSA-N 494.524 4.482 0 40 JIAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1Cl 13670996 OHXQWXPSMJIHRK-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14200113 FYPQMSYTXQSHJH-UHFFFAOYSA-N 478.574 4.132 0 40 JIAB CCOc1ccc(NC(=O)[C@H](CCSC)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 15389549 XGLGNTHEPGELDY-SFHVURJKSA-N 477.435 4.431 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 17011434 ZCOFZQCMIBOTCH-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 20235007 CHIMWZVEAWFLNV-UHFFFAOYSA-N 466.603 4.175 0 40 JIAB CCc1nc2ccccc2n1CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 20899286 FMTXUUWSJDWJJK-UHFFFAOYSA-N 478.574 4.355 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)ncc2S1(=O)=O 20982559 HELSTLXNHHUKMA-UHFFFAOYSA-N 494.520 4.422 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)cc1 21876692 VDCOEYYTRSGRQR-UHFFFAOYSA-N 451.530 4.099 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)CC2)c1 21882444 LEOANPFXRLVAMA-KRWDZBQOSA-N 464.635 4.008 0 40 JIAB C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCN(Cc2ccccc2)CC1 22185740 LQGXISKNVVDBOM-KRWDZBQOSA-N 471.627 4.114 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc(F)cc1 22605979 GESPXDHDOFCAOZ-KRWDZBQOSA-N 474.529 4.187 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1 22804118 VQOAYSNKJPUZFS-JXMROGBWSA-N 484.600 4.217 0 40 JIAB CC(C)N(CCNC(=O)CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C(C)C 23005830 SGKLDCRPRXNKOF-UHFFFAOYSA-N 464.682 4.181 0 40 JIAB CCOC(=O)c1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 23126300 KQSHOAKFKYYHNC-UHFFFAOYSA-N 478.892 4.034 0 40 JIAB O=C(c1cccs1)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1 23260146 WDTCXTIWNUTFCC-QGZVFWFLSA-N 470.645 4.007 0 40 JIAB O=C(c1cc2ccccc2[nH]c1=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23994605 PVGPGNRCQHPEJQ-UHFFFAOYSA-N 459.496 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1 24749217 RZIZXFOPQIOFJJ-IBGZPJMESA-N 469.603 4.345 0 40 JIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@@H](C)SCc2ccc(Br)cc2)c1 28813466 VASJQSDEGCSARR-GFCCVEGCSA-N 458.399 4.209 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 29376348 DLIXPEJEXVJQLS-UHFFFAOYSA-N 475.920 4.218 0 40 JIAB CC(C)c1c(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cnn1-c1ccc(C(F)(F)F)cn1 30842679 FEDHBMQGBGGPHB-UHFFFAOYSA-N 493.511 4.202 0 40 JIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1 32126308 QORBJSBXYJNVQW-UHFFFAOYSA-N 459.531 4.147 0 40 JIAB Cn1c(SCC(=O)NCc2ccccc2CN2CCOCC2)nnc1-c1ccc(C(C)(C)C)cc1 32745283 XRXROSHCAIPLQV-UHFFFAOYSA-N 493.677 4.020 0 40 JIAB CCOC(=O)c1cnc(SCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)nc1N 32950565 STZSPCNCEJAXCI-UHFFFAOYSA-N 457.581 4.286 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl 32973782 JZMYATXGKNWZLW-FQEVSTJZSA-N 498.048 4.338 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 33803284 AYKXVPMKZANVES-CQSZACIVSA-N 473.986 4.007 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)cc1OC 38487279 BWPNLRFDNWVZFQ-UHFFFAOYSA-N 498.539 4.275 0 40 JIAB CCOc1ccc(-c2noc(CN3CCC[C@@H](C(=O)Nc4ccc(Br)cn4)C3)n2)cc1 40149600 PUZREILTONDRID-MRXNPFEDSA-N 486.370 4.144 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)nc3s2)c1 41077535 HSNZBEGMGLNFQZ-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 44844046 HXNNYJWXEFULHS-QGZVFWFLSA-N 454.548 4.464 0 40 JIAB Nc1c(-c2nnc(SCC(=O)Nc3ccccc3F)n2C[C@H]2CCCO2)sc2ncccc12 64370124 YNJUKWGHVLYLNS-CYBMUJFWSA-N 484.582 4.186 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(Br)cc3F)n(C(C)C)c(=O)c2[nH]1 67235975 BPOYWUICMQLDHX-UHFFFAOYSA-N 453.337 4.246 0 40 JIAB COc1ccc(CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1F 67260229 UBVUVSXUZWGYER-UHFFFAOYSA-N 451.932 4.376 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1ccc(Br)cc1 67318005 NJTUVECSODQOEM-UHFFFAOYSA-N 479.334 4.008 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C2=O)sc(C)c1C 100885104 QAFGMPZFOYDIMG-FHWLQOOXSA-N 486.933 4.449 0 40 JIAB COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 102690190 GZCHQBUGYHLBKE-OQQNJPJOSA-N 452.510 4.079 0 40 JIAB CCOC(=O)/C=C1/SCC(=O)N1Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)OC 105151966 HJPIWNYDLZSJHD-FYJGNVAPSA-N 462.527 4.168 0 40 JIAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 139095145 OEKLNNIBZFIKGR-KCFQLBIBSA-N 489.307 4.136 0 40 JIAB CCN(C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1 206595578 OPUKNTCKXQOXFH-UHFFFAOYSA-N 479.583 4.380 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1 222755675 RLRCDHUXMONKFU-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(C)C)c1I 222906815 JOKUTCSKXGSZEM-IAGOWNOFSA-N 454.381 4.260 0 40 JIAB CCOc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCC(=O)OC)cc1 223732835 CLOPRSKSOVXOQL-RPWUZVMVSA-N 464.591 4.197 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C(C)(C)C)cc3)CC2)cc1 224352341 HSWLXEDBCBGMRW-UHFFFAOYSA-N 472.651 4.030 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224531087 SOPQKAWYZSXPPV-QHCPKHFHSA-N 496.048 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccccc2)cc1 224595763 DYELPKHRAORPLC-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 224657490 SWLGKNUXGPPHOB-UHFFFAOYSA-N 484.593 4.471 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccccc2SC)S(C)(=O)=O)cc1 224880479 XSBNBJYCOGZJFP-UHFFFAOYSA-N 464.653 4.102 0 40 JIAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224887839 KFRILZNNMMFASW-NSHDSACASA-N 470.391 4.397 0 40 JIAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253612392 MQMDKPZWEWBJGP-JVPNEZJDSA-N 464.643 4.108 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NC[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 260793178 LANOCCAXIRFCIO-FQEVSTJZSA-N 452.576 4.119 0 40 JIAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408581860 AVXMQHLNVLZOQV-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccc(Br)cc1 408607282 JQRBDQDJESSXIL-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 408918062 FRAWHJIHGUIOAR-FCYPAOMHSA-N 498.604 4.350 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1cccc(C)c1 409097153 HRIOWXKKDZANTP-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1 409148909 UIQFARMCVRPRSM-KRWDZBQOSA-N 459.575 4.499 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 409152590 KJBFYBNSVQGNBP-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 409206784 PWUCVFNJCWQXEF-UHFFFAOYSA-N 468.575 4.217 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O 409225791 LDOKHQTYMYENSL-BUVRLJJBSA-N 473.504 4.499 0 40 JIAB CCC[C@H](C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409322114 KODLCYPNIMVPMS-INIZCTEOSA-N 453.402 4.258 0 40 JIAB CN(CCCc1ccccc1)C(=O)CN1CCC2(CCCCc3ccccc3OCCNC2=O)CC1 643558906 VJBCASVJULUGTC-UHFFFAOYSA-N 491.676 4.081 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)nc(C)n1 710184 SSYIBRFRMNJBRT-UHFFFAOYSA-N 454.552 4.035 0 40 JIAB CCc1ccc2c(c1)cc(C)c1nnc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n12 877147 RQJDGWAFXGMUFN-UHFFFAOYSA-N 464.591 4.222 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3c(C)nn(C)c3C)n2)cc1OC 920012 CRVVLAFYJQPISW-UHFFFAOYSA-N 481.500 4.261 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941726 SUZJLTFATOPBPZ-XMMPIXPASA-N 484.552 4.201 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)c3ccc(Br)cc3)cc2c1 1366770 MPEJKSVBRXBXOP-FQEVSTJZSA-N 471.351 4.121 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)s1 2415563 NQICCPBEZQZKHG-SFHVURJKSA-N 481.917 4.397 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccc2)cc1 2446848 PXWXWVVDTNWLJS-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3cccc(C)c3)c3cc(OC)c(OC)cc3c2=O)cc1 2693897 YUWMEYAXWDYGMI-UHFFFAOYSA-N 479.554 4.217 0 40 JIAB CC[C@H](C)NC(=O)CSc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1 2948773 IUNXCEIHKHZGQR-INIZCTEOSA-N 454.596 4.308 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 3194828 OSMPDPGRVWELIQ-FBMGVBCBSA-N 492.519 4.382 0 40 JIAB COc1cccc(OC)c1C(=O)OCc1ccc(COC(=O)c2c(OC)cccc2OC)cc1 3323120 RUXGPLHPMCQPOD-UHFFFAOYSA-N 466.486 4.435 0 40 JIAB CC(=O)c1ccc(NC(=O)CN(CC(=O)Nc2ccc(C(C)=O)cc2)Cc2ccccc2)cc1 3347862 AYDHVAKSTFXFGS-UHFFFAOYSA-N 457.530 4.171 0 40 JIAB Cc1ccc2c(CN3C(=O)N[C@](C)(c4ccccc4Br)C3=O)cc(=O)oc2c1C 3435734 ZPZUXAAFXJGAKW-JOCHJYFZSA-N 455.308 4.140 0 40 JIAB O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(F)cc2)C1 4258929 PBMTZZJTJKBCCC-DOTOQJQBSA-N 464.472 4.030 0 40 JIAB biogenic,in-vitro CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1F 8750411 LBVFRBPRQMSPCF-UHFFFAOYSA-N 476.961 4.278 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)c(F)c1 8810418 OYXQAZFPFWIOBP-UHFFFAOYSA-N 462.886 4.319 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 8839831 ZXTQKTCTSFUPDW-QHCPKHFHSA-N 460.559 4.330 0 40 JIAB COc1cccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 9223688 XXNQSXFWDINKSE-RPWUZVMVSA-N 452.514 4.072 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 9282965 AKPKPARLYVPAEP-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc4c(cc32)OCCO4)cc1 9320032 QKNZIMUCIFGXNR-UHFFFAOYSA-N 483.568 4.318 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](C)C(=O)Nc2ccccc2)cc1 9341540 DULLDUGQRBZRAU-QYBDOPJKSA-N 489.572 4.397 0 40 JIAB biogenic C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Sc3nc4ccccc4[nH]3)cc2)C1=O 9349308 BBLCDNHJVJGTJD-RUZDIDTESA-N 471.542 4.120 0 40 JIAB Cc1cccc2c(=O)c(-c3ccc4c(c3)OCO4)c(NC(=O)CN3CCN(c4ccccc4)CC3)oc12 9410955 YKWFLXHUHOVBKX-UHFFFAOYSA-N 497.551 4.258 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1 9442584 RUWSHGFLHGXQCB-MRXNPFEDSA-N 451.596 4.227 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 9444950 GJQATWBWMRJKGE-UHFFFAOYSA-N 480.977 4.150 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)no1 9501285 IZSKSEUWTJXMGD-UHFFFAOYSA-N 498.051 4.137 0 40 JIAB CCCCCCn1nc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2c1=O 9510076 IQNAEUWJUSLOPQ-UHFFFAOYSA-N 465.594 4.219 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9595913 GJFAHPHTBZNDTD-KRWDZBQOSA-N 464.620 4.387 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccccn2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 9601994 PZCDGKJZRVZQKK-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)cc2)CC1 9716864 KCEHFOVSPDLZAC-UHFFFAOYSA-N 452.562 4.329 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@@H]2c2cccs2)c1 9730281 TWJQJXPZLWOGHB-OAQYLSRUSA-N 455.605 4.349 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 9739607 LLIKBRDYAQUGTK-NTCAYCPXSA-N 495.645 4.142 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SC[C@H]3CCCO3)n2Cc2ccccc2)c1 9794713 CEJGSHKJDLNUQQ-OAQYLSRUSA-N 486.663 4.295 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ncc(I)cc1C 9886598 YEUFFBVQKVHWBJ-ZZXKWVIFSA-N 473.108 4.418 0 40 JIAB O=C(/C=C/c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F 9958333 BZVOASNPXHYFBN-RMKNXTFCSA-N 458.458 4.047 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9958582 XWFPOXFZNCHUEC-XMMPIXPASA-N 489.959 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)cc1Cl 9974663 AIHUKESBCQDBPG-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Cl)cc2)cc1 10130620 XKAOXCPGKYFGCZ-FGZHOGPDSA-N 495.915 4.431 0 40 JIAB O=C(Nc1nc2c(s1)CSc1ccccc1-2)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187021 TYZPSSNQLICNDP-CYBMUJFWSA-N 463.631 4.269 0 40 JIAB Nn1c(S[C@@H](C(=O)NC2CC2)c2ccc(F)cc2)nnc1-c1cc(Cl)ccc1Cl 11807341 HQBKFQNBLBRAKE-MRXNPFEDSA-N 452.342 4.217 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478136 AKOMPHWDADHAHL-NRFANRHFSA-N 496.955 4.177 0 40 JIAB CCCCN(Cn1nc(-c2cccs2)n(-c2ccccc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12515168 MLQAEZSVDIBARN-GOSISDBHSA-N 462.666 4.378 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)NC(=O)Nc1ccccc1F 12542992 UEQJJFIYMXPUQG-UHFFFAOYSA-N 474.949 4.100 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)N2CCN(Cc3ccc(Br)s3)CC2)no1 12623896 AYADNUKLIQHVML-UHFFFAOYSA-N 493.452 4.452 0 40 JIAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 12630501 OFGJYRPGZVBUGU-UHFFFAOYSA-N 456.467 4.307 0 40 JIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)n2)C[C@H](C)O1 12731578 KTWTXLKVGILMFC-GJZGRUSLSA-N 456.593 4.318 0 40 JIAB COC[C@H](C)n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 12820974 DZGOKXOSBUBJBO-ZWKOTPCHSA-N 465.619 4.452 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 12824254 NQZARFVQWMKTDX-UHFFFAOYSA-N 467.497 4.052 0 40 JIAB CC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)nc1C 13138328 ZKDJXWXMNCCDHW-UHFFFAOYSA-N 463.968 4.385 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)cc1 13507119 HMRXPDYWERYJFM-AREMUKBSSA-N 489.572 4.160 0 40 JIAB COc1ccc(-c2ocnc2C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 13565438 QDMKREYTELUZDP-UHFFFAOYSA-N 481.552 4.467 0 40 JIAB O=C1OC(c2cccc(I)c2)=N/C1=C\c1cc2c(cc1Cl)OCO2 13574942 BGKCNOFUDPSUBN-ACAGNQJTSA-N 453.619 4.018 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1cccc(Cl)c1 13847322 OUJQNRZECZQTJC-UHFFFAOYSA-N 489.981 4.048 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13956355 JWJWCIYIQNEBBT-UHFFFAOYSA-N 461.950 4.311 0 40 JIAB CCn1c(SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)nnc1C1CC1 14110609 DIGOPUZCGPDUCC-UHFFFAOYSA-N 460.991 4.408 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2C[C@H]2CCCO2)cc1 14140717 UQZYUQBASCDYIG-QGZVFWFLSA-N 490.532 4.465 0 40 JIAB Cc1nn(CC(=O)N(Cc2ccco2)C2=CCCCC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 14184264 ARJNERAJCQTSHW-UHFFFAOYSA-N 494.617 4.331 0 40 JIAB CCCCc1c(-c2ccccc2)n(-c2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15106337 NQOVNGPRWPTNQG-UHFFFAOYSA-N 461.953 4.339 0 40 JIAB O=C(CN1CCN(C(=O)CCc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 15474387 FIYNIHRXBYGJKC-UHFFFAOYSA-N 453.892 4.074 0 40 JIAB Cc1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)Nc1ccc(I)cc1 15897893 GRSCQQZTCOANSS-UHFFFAOYSA-N 493.326 4.048 0 40 JIAB O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1ccc(F)cc1 16400850 ZVWKSIARZHQXHS-UHFFFAOYSA-N 476.121 4.176 0 40 JIAB COc1ccc(Cc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=S)n2-n2cccc2)cc1 16777997 YSTINEPPHKMYCF-UHFFFAOYSA-N 453.955 4.418 0 40 JIAB CCOc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)CC)CCC3)cc(OCC)c1OCC 17307144 IVEDCTXIMMLQAF-UHFFFAOYSA-N 476.595 4.237 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 17990966 FJIVOAWQTRMBDA-SLSDLSHTSA-N 474.513 4.072 0 40 JIAB O=C(Nc1ccc(NCc2cccc(OCC(=O)N3CCOCC3)c2)cc1)c1ccccc1Cl 19418452 PFABZXVCBULMLG-UHFFFAOYSA-N 479.964 4.442 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cccc(C(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936111 FSQAXERJGGFEJQ-DEOSSOPVSA-N 466.559 4.288 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1ccccc1 20012881 DWMAFTDBEDUYQY-UHFFFAOYSA-N 454.392 4.125 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 20024967 FQVNHWWVFUWONY-OAHLLOKOSA-N 481.412 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C)c(Cl)c2)cc1 20236513 ZAUBJQCNJWUIRO-UHFFFAOYSA-N 472.950 4.489 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 20488437 POOFYYYSLYKJDV-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 21709590 YSRZBELPLRZJSN-NZQKXSOJSA-N 467.566 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccccc2Cl)cc1 22430784 RLAUNEJOGZYYJC-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 22517857 KYDYEHFZPRXHFK-UHFFFAOYSA-N 490.585 4.055 0 40 JIAB CC(C)[C@@H](NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O 25106781 REYCGELDZRZSBP-XMMPIXPASA-N 479.529 4.168 0 40 JIAB biogenic COc1ccc(N2C[C@H](C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2=O)c(OC)c1 25278283 WYJQOZHDBQFLAI-IAGOWNOFSA-N 465.575 4.073 0 40 JIAB C[C@]12CCC(=O)N1[C@H](C(=O)N[C@@H](c1ccccc1)c1ccc3nc(C(F)(F)F)[nH]c3c1)CS2 26129791 ZZWJXNJWUNIAMR-JLMWRMLUSA-N 474.508 4.241 0 40 JIAB Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1Cc1ccccc1 27142162 PLYIEKLENMZTDF-UHFFFAOYSA-N 459.546 4.373 0 40 JIAB Cc1nc(-c2cc3cc(I)cc(I)c3oc2=O)cs1 27497518 RCKVPLJDAREFRP-UHFFFAOYSA-N 495.079 4.434 0 40 JIAB O=C(NC[C@H]1CCCO1)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 27987087 LFVBEESYUQKFPM-TUIZQPODSA-N 493.567 4.000 0 40 JIAB CC1CCN(Cc2nc(N3CCCN(C[C@@H]4CCCO4)CC3)c3c4c(sc3n2)CCC4)CC1 32809705 HDTXPDBFIFFVNN-FQEVSTJZSA-N 469.699 4.103 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCC(=O)NCc2ccccc2-c2ccc(CN(C)C)cc2)cc1C 32908715 IZOMRXFQOZCUMC-UHFFFAOYSA-N 493.673 4.407 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1cccs1)N(C)C 32970893 RBJXPZIEQISQNG-IRXDYDNUSA-N 474.479 4.326 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12 33255018 PBNNIYAUTRNEJG-UHFFFAOYSA-N 469.570 4.326 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1F 33575213 LMLJFWDYELRGIN-ODLFYWEKSA-N 484.440 4.339 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 39744710 RAHSCLNKZFLXCN-NRFANRHFSA-N 455.986 4.100 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCCCC3)n2)c1 41104898 TZKBWWKXKNLPOO-FQEVSTJZSA-N 496.633 4.228 0 40 JIAB C[C@H]1CN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)C[C@@H](C)O1 48275870 JKZWHFUNFZIQCS-OYRHEFFESA-N 451.592 4.086 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1 57316234 BWMLARRZUJGSFO-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB COc1cccc([C@@H](C)NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(OC)c3)no2)c1 57487211 IOKYHRHAKBFPPP-MRXNPFEDSA-N 462.506 4.108 0 40 JIAB CC(C)C[C@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 57671588 NKRKVGQWHSMKTE-LJQANCHMSA-N 453.641 4.302 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89942372 LDARTXSUJBKZNX-MSOLQXFVSA-N 464.031 4.187 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)OCCO3)cc1 96116194 KWUAEWMSWUGNSM-RCZVLFRGSA-N 471.465 4.104 0 40 JIAB biogenic CCOCCn1/c(=N/C(=O)c2ccccc2I)sc2ccccc21 100873356 CONYAGIFEDOHFV-ZZEZOPTASA-N 452.317 4.085 0 40 JIAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 107724889 BHMWKMRBZPYSKB-UHFFFAOYSA-N 481.622 4.133 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1 197789356 PNCVVFKSLFRRBL-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 222443974 VHQNOZVYEMSOHZ-OAQYLSRUSA-N 461.400 4.468 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223349778 WNEXAOABKYAANW-JOCHJYFZSA-N 498.023 4.438 0 40 JIAB COc1cccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223572636 MFTKWAAXEZQACJ-HXUWFJFHSA-N 452.576 4.119 0 40 JIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ncc(Br)nc1Br 224012358 HDMZWQNOEUPRMM-UHFFFAOYSA-N 486.233 4.036 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)cc1 224514404 JLTIFZSOXRZPEX-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccccc1CN1CCCCC1 224821223 OKAUNUCLDXBURQ-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB Cc1noc(C)c1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257233030 GNLCUANXMGNVIS-URXFXBBRSA-N 479.552 4.389 0 40 JIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC(c2cc(Nc3ccccn3)[nH]n2)CC1 257237672 HHOBLPXDMYGNKQ-UHFFFAOYSA-N 451.474 4.135 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)CC(C)(C)CC(=O)O)CC2)C[C@@H]1Cc1cccc(F)c1 257286253 PKXLNHUDSGIKFS-NRFANRHFSA-N 460.590 4.125 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 260800822 YLWGWPPVBLLIFB-LOSJGSFVSA-N 466.603 4.454 0 40 JIAB O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)NCc1ccco1 408600221 XCMAIJCVIJXGJZ-UHFFFAOYSA-N 485.363 4.404 0 40 JIAB Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(F)cc4)CC3=O)cc2)cc1 408654967 HCFOVDZSQCTYGH-GOSISDBHSA-N 462.477 4.461 0 40 JIAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1Cl 408666824 STRSHDUMXNONPH-UHFFFAOYSA-N 463.317 4.332 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1C 408669954 WLGURDOBHALEMO-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)c2ccccc2C1=O 408671290 TZCBIGCDFYNMGV-INIZCTEOSA-N 474.900 4.408 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1cccc(F)c1 409024085 UOVBTEQGSLLQPJ-LPYMAVHISA-N 489.503 4.253 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 409057205 UVSPVGCITNYJAK-CIPQKONYSA-O 483.773 4.119 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1OC 409363106 ULJSUMXJZNEKRD-CXUHLZMHSA-N 466.437 4.186 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccc(F)cc3)n2C)cc1 409364555 XWCIMQYCGFXPBZ-UHFFFAOYSA-N 474.583 4.295 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 409408756 DRAKMOLEWDOXHM-HNNXBMFYSA-N 486.375 4.010 0 40 JIAB COc1cc(CN2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)ccc1C 1549174675 PLKHAJQEQMEVII-VWLOTQADSA-N 463.622 4.074 0 40 JIAB Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccccc1I 678940 ZKBNPPHSDIFQMY-UHFFFAOYSA-N 475.149 4.489 0 40 JIAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)N1CCOCC1 703824 CAHSNNGXELTAEL-UHFFFAOYSA-N 451.475 4.015 0 40 JIAB COc1ccc(OC)c(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3ccccc3)n2)c1 881084 ZUGINXURLNCGKN-LJQANCHMSA-N 454.548 4.418 0 40 JIAB O=C(NCc1ccccc1)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)C1CCCC1 898093 VFIDNEZIAUWNTO-KAYWLYCHSA-N 486.568 4.361 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920153 VMGNMRZVYXDKNU-UHFFFAOYSA-N 479.484 4.362 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CCc3ccccc3)cc2c1 1373485 IXYVCYCRTPTTRX-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 1836420 FWLBJRBDOQEWCF-CBYYHRJHSA-N 485.609 4.403 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)c12 2149119 NOQNRZCVWNEHKT-HXUWFJFHSA-N 471.575 4.415 0 40 JIAB biogenic Cc1ccc(C)c(N2CCN(c3cnn(-c4nc5ccccc5s4)c(=O)c3Cl)CC2)c1 2241970 VOWCHFVIRONTHI-UHFFFAOYSA-N 451.983 4.439 0 40 JIAB aggregator CCOc1cc2c(=O)[nH]c3c(C(=O)NCc4ccc5c(c4)OCO5)sc(=S)n3c2cc1OCC 2686604 GSCSATHTENRHGD-UHFFFAOYSA-N 499.570 4.028 0 40 JIAB COc1ccc(CCNC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1 3370395 ZZPRGRAUTNLUJY-UHFFFAOYSA-N 472.994 4.142 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2ccc(OC)cc2[nH]c1=O 6193255 YNFOUNQOFOIASF-UHFFFAOYSA-N 472.680 4.207 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCc2ccccc2C1 8704032 RJQKCWPUNZMOMH-UHFFFAOYSA-N 453.999 4.198 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8916330 PNGLEHVXHIDSPV-SFHVURJKSA-N 489.977 4.065 0 40 JIAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)cc(OC)c1OC 9057309 DDIQTZFAQNSUMJ-LJQANCHMSA-N 461.971 4.106 0 40 JIAB COc1ccc(OCc2nnc(SCc3cc(=O)n4ccsc4n3)n2-c2ccccc2F)cc1 9130937 ZATRDVVFKZDSRH-UHFFFAOYSA-N 495.561 4.356 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(/C=C/c5ccccc5)nn4c3=O)o2)cc1 9209602 KAOVDFQLFHGQDG-VCQCOGNXSA-N 469.522 4.306 0 40 JIAB CCCCOc1ccc(-n2c(N)c(C(=O)NC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 9311148 IWQLZVTXFOXPPU-LJQANCHMSA-N 459.550 4.244 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C 9341450 OGSWMRMPZXDYHO-UHFFFAOYSA-N 459.546 4.449 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 9426993 SMWLWAOZRVPIOZ-UHFFFAOYSA-N 493.585 4.112 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4cccs4)o3)cc2)cc1 9467965 BNOGLPIUCBXAOY-UHFFFAOYSA-N 455.517 4.264 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2ccc(OC)cc2)c1 9511125 NKKHNMCOOXCJLY-UHFFFAOYSA-N 468.575 4.490 0 40 JIAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)N[C@@H](C)c1ccccc1 9534227 HKORBRVHXFTDSM-BQFCYCMXSA-N 483.659 4.484 0 40 JIAB C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 9634817 DFZADLDWXJBZOF-WLRWDXFRSA-N 484.272 4.262 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)Cc1csc(-c2cccc(Br)c2)n1 9671020 GCPTUKOHHACUMI-UHFFFAOYSA-N 478.437 4.342 0 40 JIAB Fc1ccc(-c2cnc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)o2)cc1 9728456 AZVZXFZIXVUBSO-UHFFFAOYSA-N 455.490 4.329 0 40 JIAB CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 9844409 LHCWVEANMNFMCR-UHFFFAOYSA-N 467.525 4.363 0 40 JIAB C[C@@H](NC(=O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2 9851293 IQSUYZXBZALJJF-DKERFCRFSA-N 458.046 4.490 0 40 JIAB COc1ccc(C[C@@H](NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c2ccc(OC)cc2)cc1 9884460 XTWQJPXJABEAPJ-AREMUKBSSA-N 469.541 4.023 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10328318 SXBHQYGSCRXVQJ-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1 10540690 OFQKVLSWRHMPKK-UHFFFAOYSA-N 478.058 4.158 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 10977343 ZDEDEKCAVXZYKQ-HXUWFJFHSA-N 458.624 4.289 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccc(C)cc4n3)[C@@H](c3ccc(C)cc3)C2)cc1 11025929 NTVSEJBYISGTEM-HSZRJFAPSA-N 499.596 4.185 0 40 JIAB Cc1ccccc1-n1c(C)nnc1SCCS(=O)(=O)c1ccc(Br)cc1 11287723 DTKIBFXONLMKKT-UHFFFAOYSA-N 452.399 4.213 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)c(Br)c1 11547376 QTXOUYLAMPLLOA-UHFFFAOYSA-N 472.314 4.367 0 40 JIAB Cc1cc(NC(=O)[C@H](NC(=O)c2ccccc2Br)C(C)C)ccc1N1CCCC1=O 11677470 ZXRJUNVDOXHJJN-OAQYLSRUSA-N 472.383 4.277 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CC[C@@H](C)C2 12064281 MOCREXGRODKQMD-MRXNPFEDSA-N 497.642 4.310 0 40 JIAB C[C@H](OC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1)C(=O)NC(=O)NC1CC1 12475480 ROBNPOPGLSKOPF-HNNXBMFYSA-N 465.531 4.065 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)c2)cc1 12548566 MQBBBMJISZWENL-SANMLTNESA-N 494.613 4.390 0 40 JIAB CCN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 12567403 DNXWLSSTAUFVEH-LJQANCHMSA-N 477.615 4.246 0 40 JIAB O=C(OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(F)cc2)cs1)c1cnn2cccnc12 12739525 MIBCYTULXDIYNH-UHFFFAOYSA-N 487.516 4.382 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)[C@@H]1c1ccc(OC)cc1 12991046 YKEBBJKIFJEVIE-GCJKJVERSA-N 478.998 4.081 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C)cc1 13061691 IZXVBABRTWZYRE-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)COc2ccc(C)cc2Br)cc1 13074490 YPZKSRPFFMTVFS-MRXNPFEDSA-N 483.428 4.044 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(c2cccc(OC)c2)CC1 13117898 YKSALVLAOMFGRH-UHFFFAOYSA-N 479.602 4.361 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2nc(-c3ccccc3)oc2C)sc(C(C)=O)c1C 13141022 BENNDQKGBBXRSG-UHFFFAOYSA-N 470.503 4.195 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1cccs1 13505977 MNKCTCJCWUTAMM-HSZRJFAPSA-N 483.565 4.039 0 40 JIAB COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(N(C)S(C)(=O)=O)cc1OC 13582632 KASQVTQFLPLCMU-UHFFFAOYSA-N 456.520 4.144 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)cc1 13842453 SRYKLGPSGXEQJR-UHFFFAOYSA-N 468.579 4.425 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)C1 13949239 CGMBYLHDRJGVQW-OKILXGFUSA-N 477.435 4.461 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C)N1C(=O)COc2ccccc21 15019023 SCBMDQPULFOITF-ZDUSSCGKSA-N 491.495 4.051 0 40 JIAB COc1ccc(OCCn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)cc1 15276354 RWDIVBMGTOEDJZ-XYGWBWBKSA-N 467.550 4.499 0 40 JIAB CCCCN(C)C(=O)Cn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 15922052 NYILEQMHCYOESK-QGZVFWFLSA-N 468.985 4.477 0 40 JIAB COc1cc(-c2c/c(=N/[C@H](Cc3c[nH]cn3)C(=O)O)c3cc(Cl)c(C)cc3o2)ccc1O 17043337 HPJMLMDISRNTQE-LSWALSBFSA-N 453.882 4.096 0 40 JIAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@H](C)O[C@H](C)C3)c2cc1OC 18036275 SBALXOUCUWOAJC-IYBDPMFKSA-N 453.539 4.335 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007651 QKWRRRTVCYROMJ-NRFANRHFSA-N 481.376 4.339 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCCC1 20009373 YNMJCGQKRDGGHD-HXUWFJFHSA-N 465.015 4.077 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(OC)cc2)CC1 20018411 XYOLKMHPZIYXST-MRXNPFEDSA-N 481.014 4.025 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1Cl 20044666 BLCINXGKLKDPIS-UHFFFAOYSA-N 464.971 4.085 0 40 JIAB O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)c(Cl)c2)N1CCCN1CCOCC1 20219667 RTNWZFOOBIECMZ-OAQYLSRUSA-N 473.356 4.367 0 40 JIAB O=C(NCc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 20889319 XHGNTBXZWVZPRP-UHFFFAOYSA-N 471.376 4.131 0 40 JIAB COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1cccnc1 22107349 JGKFPJOPFYOBTP-UHFFFAOYSA-N 457.324 4.420 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232675 WPGSHLVNJKYHAA-UHFFFAOYSA-N 472.538 4.126 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(F)cc2)cc1 22535453 IVHPICWRZCOVJV-HXUWFJFHSA-N 454.567 4.245 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(F)cc2)CC1 22540169 ACWLKKABDASBTD-OAHLLOKOSA-N 468.978 4.156 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)c1 22711667 PXLISTKMEOVSDW-UHFFFAOYSA-N 475.526 4.021 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1 24196310 CXEOLYZIAJQCJH-UHFFFAOYSA-N 461.385 4.393 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)NCc3ccc(OCC(F)(F)F)cc3)[nH]c(=O)c2c1C 24983667 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JIAB CCOc1ccc(NC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)cc1 35425350 RWZDWDYZZYBINW-UHFFFAOYSA-N 483.528 4.491 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(Cc2ccccc2F)CC1 39758175 IJOUETLEUKXDGI-UHFFFAOYSA-N 467.566 4.477 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccc(F)cc4)CC2)n3C)cc1 57264439 SSSIBTAUVURSSO-UHFFFAOYSA-N 487.579 4.338 0 40 JIAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(Sc3nncn3C)n2)cc1 59431852 RUOONGFVTXUIHD-UHFFFAOYSA-N 464.555 4.436 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n(Cc3ccco3)c(=O)c2[nH]1 67236552 JASRNAPYDCVFGA-UHFFFAOYSA-N 462.453 4.424 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286994 RMHWPUAKIJPXRH-VWLOTQADSA-N 494.661 4.019 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N=C1Nc1cccc(Cl)c1 72401995 YEMSQKYSXURKNM-MBBOSUJBSA-N 450.973 4.231 0 40 JIAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@H]4CCCC[C@@H]4OCc4ccccc4)c3)cc21 95945775 HRPPVPLCXCFENS-UPVQGACJSA-N 456.546 4.186 0 40 JIAB 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JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(C(F)(F)F)cc1)Cc1ccc(Cl)c(Cl)c1 408621631 NNIBJGZVIPXWCA-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB O=C(O)COc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1Br 408633435 KNCAEODHZJGLMY-OVCLIPMQSA-N 450.266 4.272 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 408640991 BXIVQQBPWYAKIS-AWEZNQCLSA-N 450.716 4.190 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2ccc(I)cc2)CC1=O 408641501 MEESLJHSLGPXFA-MRXNPFEDSA-N 462.331 4.408 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc6ccccc56)C4)cc3)C(=O)[C@H]21 408650962 BZADFRQRIMZEMK-WMIGVDJCSA-N 494.547 4.500 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(OC)cc4)cc3)C2)cc1 408662636 XEKYUFJEZAJQFM-SFHVURJKSA-N 490.512 4.031 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 408701379 WYKYMYJUOSVFCH-UHFFFAOYSA-N 488.606 4.035 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409045010 XIHQGZHMLDZEJD-VCHYOVAHSA-N 492.912 4.096 0 40 JIAB COc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1cccc2ccccc12 409045712 HFAHKPQRTDEHBG-GIJQJNRQSA-N 453.292 4.370 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409123517 GURINQQCEHDKSM-MSOLQXFVSA-N 451.596 4.067 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OCC 409160883 XRLVERDZMCGEGP-DEDYPNTBSA-N 456.520 4.168 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(Br)c1O 409175478 RSOBTCNHTGEWSM-OVCLIPMQSA-N 497.754 4.492 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 409262031 CBBVKSKXNRTCJX-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB C[C@H](N1C[C@H](C(=O)NCc2cc(Cl)cc3c2OCOC3)CC1=O)C12CC3CC(CC(C3)C1)C2 1565524817 OQTQUSWHINFYRU-QKVSZUOFSA-N 473.013 4.276 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3cccc(OC)c3)Cc3ccccc31)N2CC 2037940811 DKXQWEBMVXNBKF-RPWUZVMVSA-N 493.648 4.493 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 652965 WPGGVMPNWSYLKB-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 687422 KCBKOBXNXZDMOB-UHFFFAOYSA-N 451.596 4.192 0 40 JIAB COc1ccc(OC)c(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1 959937 PMTJRWRVPUDTJC-UHFFFAOYSA-N 491.931 4.387 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@H]3C)cc2c1 1224900 YXZFPAOCMYINTG-GYCJOSAFSA-N 456.550 4.179 0 40 JIAB COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1 1404120 OFSBFCPWCJCQJI-UHFFFAOYSA-N 459.877 4.496 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)cc2C1=O 2658085 HJPMIHPJCZUPDU-UHFFFAOYSA-N 484.295 4.293 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(CC)cc1 2690983 BFMCLCODLFYHGG-UHFFFAOYSA-N 490.581 4.434 0 40 JIAB COc1cc(OC)c(C(=O)OCC(=O)Nc2nc(-c3ccccc3Cl)cs2)cc1OC 3272444 RJLWNQRWMNHPCP-UHFFFAOYSA-N 462.911 4.285 0 40 JIAB Cc1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c1C 3378557 LDJJAYNTWYTOMN-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 6190688 WYXDQWJUIGAMBJ-VXKWHMMOSA-N 454.567 4.007 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C)C(=O)N1CCc3ccccc31)n2CC 6346800 GIMDGKGOFYMSTN-KRWDZBQOSA-N 486.663 4.157 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)n1 6566035 MYRAPFVMXXXUSC-UHFFFAOYSA-N 479.429 4.008 0 40 JIAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1OCC 8869520 MXHCQCKKMRWFBF-HSZRJFAPSA-N 451.519 4.481 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCc2cc(=O)n3ccsc3n2)cc1 8881506 UKRSGKWQUQQDQS-FMIVXFBMSA-N 484.537 4.374 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 8921584 HCRNSBJAKUEYSX-UHFFFAOYSA-N 480.521 4.267 0 40 JIAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9171587 KCMYUQQNRDHXJK-UHFFFAOYSA-N 469.541 4.350 0 40 JIAB COc1cc(C(=O)OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)ccc1OCc1ccccc1 9179838 OQWLRGMRQOUVAO-UHFFFAOYSA-N 490.556 4.111 0 40 JIAB Cc1ccc(-n2nc(C)c3c2NC(=O)[C@@H](NC(=O)c2ccccc2)[C@@H]3c2ccc3c(c2)OCCO3)cc1 9223936 HMMSSZNAKOCBNX-FTJBHMTQSA-N 494.551 4.143 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(F)cc2)c(Br)c1 9237629 ZJGOJODKWBFXGJ-IAGOWNOFSA-N 462.348 4.194 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 9288710 AHWJRPMRLDHEPL-LJQANCHMSA-N 489.613 4.408 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC 9304835 BEOUPYBBJPKGED-QGZVFWFLSA-N 485.905 4.074 0 40 JIAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@H]21 9346146 DOWLFTYAOMZKJD-LJQANCHMSA-N 496.416 4.297 0 40 JIAB COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 9410052 WWMFPARBHWYKPE-NRFANRHFSA-N 470.485 4.225 0 40 JIAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 9589310 SYZRWWNODZLYTM-UHFFFAOYSA-N 473.554 4.450 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 9606800 AVABBZZWPJLUTN-UHFFFAOYSA-N 452.536 4.376 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc(Cl)ccc1Cl 9664002 FRWRDTXYXLFQPE-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)COC(=O)C(O)(c1ccccc1)c1ccccc1 9908607 JYGBQDHOPXTUOG-UHFFFAOYSA-N 473.481 4.027 0 40 JIAB COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccco3)C2=O)c1 9934082 LEKYSHJPECAUBY-HXUWFJFHSA-N 453.882 4.308 0 40 JIAB Cc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc12 10218847 UNEZYBXUOVDMDM-UHFFFAOYSA-N 477.627 4.201 0 40 JIAB COc1cc(CN(C)S(=O)(=O)CCn2cnc3ccccc32)ccc1OCc1ccccc1 10513808 VWELOZLUVSCUOY-UHFFFAOYSA-N 465.575 4.086 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCC(=O)OCCc2ccccc2)cc1 12137168 YAIGYQZPDZQQGM-UHFFFAOYSA-N 480.586 4.012 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CC(=O)O[C@@H](Cn2c3ccccc3c3ccccc32)C1 12249858 INFDPSIBOCUDSY-QGZVFWFLSA-N 484.961 4.073 0 40 JIAB COc1ccc(CCNC(=O)C(=C/C=C/c2ccccc2)C(=O)NCCc2ccc(OC)cc2)cc1 12311759 KEHJTCSUSSBNAT-RMKNXTFCSA-N 484.596 4.361 0 40 JIAB C[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)c1ccc(-n2ccnc2)cc1 12551117 UIYAVHVBOVDQSW-LBPRGKRZSA-N 485.201 4.437 0 40 JIAB CN(Cc1cccnc1)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 12553228 BAHZOMBHMAXVRG-UHFFFAOYSA-N 475.570 4.097 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccccc1OC 12707282 QROYWJCMKXWHSK-UHFFFAOYSA-N 466.582 4.311 0 40 JIAB COCCn1c(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2sc(C)c(C)c2c1=O 12786095 COFLHQVOVYESRX-LJQCHSNASA-N 475.680 4.287 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccc(Br)s2)c1 12796368 UWRSURFSXNQBFZ-YRNVUSSQSA-N 473.414 4.202 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OCc2ccc(F)cc2Cl)C(C)C)c1 12810121 RBZMVYZOELUGEY-NRFANRHFSA-N 499.004 4.007 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@@H]1c2ccccc2C=CN1C(C)=O 12858919 KBNKRXSFXXEYCG-XMMPIXPASA-N 497.617 4.163 0 40 JIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12870519 MHUGTIRYQHRRJG-QFIPXVFZSA-N 476.570 4.333 0 40 JIAB CCc1ccc([C@@H](C(=O)NC(C)(C)CC)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13032410 CICOOTQHKSLMJV-NVQXNPDNSA-N 491.636 4.047 0 40 JIAB Cc1cc2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)c(C)n2n1 13127098 ZXORAZNASFIMJF-UHFFFAOYSA-N 477.590 4.051 0 40 JIAB COc1ccc(CN(C)C[C@@H](O)COC(c2ccccc2)c2ccccc2)c(OC)c1OC 13135804 PHDGPLDNPCUCGA-HSZRJFAPSA-N 451.563 4.311 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(F)cc4)c3)nc2s1 13368254 AVXKTWQCDMAQIF-UHFFFAOYSA-N 452.511 4.464 0 40 JIAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495485 AEJKHMIUHPPITC-AZGAKELHSA-N 486.620 4.198 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1cccs1 13506267 VDWUGKPQYCLQJK-XMMPIXPASA-N 479.577 4.450 0 40 JIAB CC(C)COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13810702 APMRVJQASKFCGL-HXUWFJFHSA-N 480.424 4.313 0 40 JIAB CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)OCCCO3)n1Cc1ccccc1)N(C)C 14183620 ZTSJWVSJHRWKEZ-HXUWFJFHSA-N 466.607 4.475 0 40 JIAB O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 14201352 ABGTUWMPYPQYPV-DEOSSOPVSA-N 457.599 4.423 0 40 JIAB O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1ccccc1Nc1cccc(C(F)(F)F)c1 14852306 ACUWPSXJWXYMQI-UHFFFAOYSA-N 484.478 4.350 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16506509 GERPFLWZMWJOHM-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc(C)c1C 16689837 OHMQJCVZONOEGK-ZIAGYGMSSA-N 464.609 4.070 0 40 JIAB Cc1cccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1 16903493 KGRZSXWHOVUXDE-SIKLNZKXSA-N 459.521 4.444 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)c(OC)c1 17011911 GBZLGAKOIZDZDG-UHFFFAOYSA-N 489.923 4.233 0 40 JIAB C[C@H](Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 18437992 JEHUQORBUWLOHG-OALUTQOASA-N 490.633 4.280 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19222084 CVHSXRWBPJQSDD-AREMUKBSSA-N 462.557 4.019 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 19682990 SVAFARSJRGDQBO-XMMPIXPASA-N 468.956 4.272 0 40 JIAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(NC(C)=O)cc3)n3c2nc2ccccc23)cc1 19817722 LQDMWPUSZDWLMU-XMMPIXPASA-N 483.528 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20010648 DFIVBCDNZJQFOB-UHFFFAOYSA-N 454.392 4.292 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CSCc1c(F)cccc1Cl 20039656 XIRQWCBNCSNXJT-UHFFFAOYSA-N 460.980 4.046 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 20106419 ZRWDNQCZDWENJJ-KRWDZBQOSA-N 486.565 4.300 0 40 JIAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)[C@H]2COc3ccccc3O2)sc1C 21825882 MOXDSFDDKXBKGK-HXUWFJFHSA-N 452.532 4.044 0 40 JIAB CCCCNc1nnc(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)s1 22096030 SXXXPYVMSZRSAF-UHFFFAOYSA-N 450.659 4.355 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233603 BARYOYHQVGCQJS-UHFFFAOYSA-N 472.538 4.208 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1C 22247559 KZNJHEFDHFINDM-FTJBHMTQSA-N 492.641 4.477 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 22428472 PTCJSPARGSRLJR-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 22471953 SYRKEFGLPWMQMF-UHFFFAOYSA-N 477.464 4.118 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1c(F)cccc1F 22851558 WGAYBJOLGOBASY-JOCHJYFZSA-N 483.490 4.126 0 40 JIAB CCn1c(=O)n(CCC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)c2ccccc21 24691530 RTWDENNTSOKDGN-KRWDZBQOSA-N 450.564 4.035 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Br)cc1 27795544 VKQYHLKFQBAJNG-UHFFFAOYSA-N 460.353 4.082 0 40 JIAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C(=O)NC[C@H]4CCCO4)CCC5)no3)ccc2O1 27995225 UXZZBHLJJQYOJG-WMLDXEAASA-N 493.585 4.376 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1F 30852208 BJQJXDMTSMMCDW-UHFFFAOYSA-N 454.738 4.037 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccccc1N1CCOCC1 32115132 SQFQBCFXSUTWMP-UHFFFAOYSA-N 484.188 4.374 0 40 JIAB Cc1ccc(CNC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 33255015 KLURKZNRKIXLOP-UHFFFAOYSA-N 483.597 4.004 0 40 JIAB CS(=O)(=O)N(CCCc1ccc(C(=O)O)s1)CCOc1cc(Cl)cc(Cl)c1 34243475 JDVAWSLFMIQRGZ-UHFFFAOYSA-N 452.381 4.026 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)N2CCC[C@H]2[C@@]12C(=O)Nc1ccccc12 35361876 RUBZKBGHKJULEQ-YRLQWRJRSA-N 483.955 4.355 0 40 JIAB biogenic CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@H]2C(=O)O 35898157 PYIXJCZMRZLAOG-CSGUBPAMSA-N 468.575 4.428 0 40 JIAB O=C(CN1C(=O)COc2ccc(-c3csc(-c4ccccn4)n3)cc21)N1CCc2ccccc2C1 40602510 CXRDPRSJEYDQAM-UHFFFAOYSA-N 482.565 4.182 0 40 JIAB O=C(NCCc1cccs1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(N3CCCC3)nc2c1 48990422 DKLFXKBVFFMXJC-UHFFFAOYSA-N 462.550 4.159 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1 57492204 ZWTDBCUBRAIPDL-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1cccc(CN2CCN(Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)c1OC 57761781 MZRFWIALATUKSV-UHFFFAOYSA-N 462.472 4.090 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C(C)C 64986916 ZYKDKMUBSKDCPJ-UHFFFAOYSA-N 454.552 4.427 0 40 JIAB Cc1ccc(C(=O)COC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](C)O)cc1 65742684 QJBLYOOJCOXBFF-DWXRJYCRSA-N 473.525 4.009 0 40 JIAB in-vitro O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1cccc(C(F)(F)F)c1 67218654 LFSGVCDOQCQFJN-UHFFFAOYSA-N 479.505 4.186 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc(OC)c(O)c(OC)c2)cc1 85875049 UNCCDSZDFVRSIM-MRXNPFEDSA-N 490.464 4.338 0 40 JIAB biogenic O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(C(=O)O)cc4)c(Cl)c1=O)(C3)C2 101094873 OBASUWYOBQJHAM-WXNNJLFXSA-N 457.914 4.109 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 107867288 HAABZXZDFCVJHI-QHCPKHFHSA-N 450.516 4.483 0 40 JIAB COc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(=O)(=O)c2ccccc2)cc1 222957386 GFFYESKYRRYYLZ-UHFFFAOYSA-N 492.648 4.129 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1nc(-c2ccccc2Cl)no1)S(C)(=O)=O 223114390 AXRBBSVBQIANHC-UHFFFAOYSA-N 497.404 4.214 0 40 JIAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 223244174 WDRJDMZPWGFBFG-SECBINFHSA-N 469.441 4.140 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2O1 224791293 DPHDJFDXSWREPL-HSZRJFAPSA-N 470.635 4.427 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 225001511 SOBCNMFCVPHRRL-OAQYLSRUSA-N 464.606 4.299 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cccc(N(C)S(=O)(=O)c4ccc(C)cc4)c3)ccc21 225119890 RJBMLGKZZUQXJX-UHFFFAOYSA-N 481.599 4.469 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2C)cc1OC 225133734 FBOIMLCPHXMEHC-SILNSSARSA-N 466.559 4.040 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3ccc(C)c(Cl)c3)S(C)(=O)=O)s2)cc1 225217770 SMIJVRMTPUTHOA-AWEZNQCLSA-N 465.000 4.269 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225544013 IXWVNOYBBMCODQ-LJQANCHMSA-N 467.056 4.099 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCC2=CCCCC2)s1)c1ccc(Cl)cc1Cl 225581296 LYFIXDQSXKIORA-UHFFFAOYSA-N 461.396 4.266 0 40 JIAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 252676222 WKMXYIKYILIQNF-QFIPXVFZSA-N 496.679 4.242 0 40 JIAB O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257241019 HWHRPBWMEDNSTM-RUZDIDTESA-N 493.007 4.485 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2ccnc(-c3cncnc3)c2)n1 257296369 RCNJKUIHXSJRTD-QHCPKHFHSA-N 469.524 4.178 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1 408584245 NKMNGPSRUWVZDJ-UHFFFAOYSA-N 460.596 4.292 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCC(C)C)cc1Cl 408610938 VERYSMTUPTXWGS-UHFFFAOYSA-N 461.349 4.351 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2F)cc1 408614706 GQTGAPIUUTWCLR-HXUWFJFHSA-N 454.567 4.467 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]2C1 408655362 CSULJQXOOAMDTR-XMCHAPAWSA-N 454.910 4.061 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408671988 YOGCJTWOQOXNHQ-UWXQAFAOSA-N 474.557 4.142 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408694775 MOACYKPVCIBHKJ-INIZCTEOSA-N 466.003 4.053 0 40 JIAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(CCCc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 408733990 UEFPRNSTYLMCRH-RPBOFIJWSA-N 489.575 4.338 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 409173090 JFUFVJDHJVMSRD-UHFFFAOYSA-N 488.949 4.301 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409391747 OJHANRQBSCIURD-CQSZACIVSA-N 461.798 4.364 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1OC 409411634 YFORQBVJLKUDAZ-VWLOTQADSA-N 466.559 4.044 0 40 JIAB Cc1nnnn1-c1cc(NC(=O)N(C)CCCc2cc(-c3ccc(F)cc3)no2)ccc1F 590148303 YUNYQQULNKHZHX-UHFFFAOYSA-N 453.453 4.000 0 40 JIAB O=C1c2ccccc2CN1C[C@H]1CC[C@H](C(=O)NCc2cc(Cl)cc3c2OCOC3)CC1 1565524443 MXTSRJNPHWMSAQ-QAQDUYKDSA-N 454.954 4.285 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)NCc4ccc(Cl)cc4)c3)CC2=O)cc1 1889149243 BOHLGWINFRLEPL-IBGZPJMESA-N 477.948 4.270 0 40 JIAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)Cc4ccc(Cl)cc4)CCO3)n2)s1 2037834692 DFBQKVZUKJNKHE-GOSISDBHSA-N 465.000 4.147 0 40 JIAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H]([C@H](O)c2ccccc2)N(Cc2cccc(Cl)c2)C3=O)on1 2037873548 VDIOHPLPQWSJLB-LADGPHEKSA-N 493.991 4.394 0 40 JIAB COc1ccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c(F)c1 2037980641 CIHUTWZPJLTHSR-BKMJKUGQSA-N 470.585 4.376 0 40 JIAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C 660135 JTGBDVOPYSTGGL-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB CC1(C)Oc2ccc(C(=O)N(CC(=O)NC3CCCCC3)c3ccccc3F)cc2NC1=O 1346631 WWZASDNSZHKHFP-UHFFFAOYSA-N 453.514 4.031 0 40 JIAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 2650438 RJNMHDWBGGEVJK-UHFFFAOYSA-N 479.587 4.199 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(c1=O)SCC2 2719818 XKIDBIMTPVWLKC-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1 2720034 SBQOZUHMULKBEC-UHFFFAOYSA-N 488.432 4.052 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 3314538 KPIPXSBVGWSFIW-UHFFFAOYSA-N 470.922 4.190 0 40 JIAB COc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2C)cc1S(=O)(=O)N1CCOCC1 3328655 RBMJTFBODAGFSX-UHFFFAOYSA-N 481.570 4.219 0 40 JIAB CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@@H](CC)C(=O)N32)ccc1OC(C)=O 3636715 ZCEJQYIGDXIPJJ-ICSRJNTNSA-N 460.552 4.001 0 40 JIAB C[C@H](NC(=O)CCCCCCC(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 5221316 JVKYCWVBOGIFCQ-HKDRDPIHSA-N 496.604 4.016 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6078247 IUGQENLYCITAMC-UHFFFAOYSA-N 465.667 4.149 0 40 JIAB O=S(=O)(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc2c(c1)OCCO2 8670393 QAJSCHRUFKSMAI-UHFFFAOYSA-N 470.494 4.121 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994911 JOFQVTABCBFNHR-VWLOTQADSA-N 476.577 4.387 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 9045424 ZUEYGJSJWQHDKE-HHHXNRCGSA-N 484.596 4.365 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)n1-c1ccccc1 9130878 UVYVZPMMMIPZPZ-UHFFFAOYSA-N 499.662 4.260 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccc(F)cc2)c(C)c1 9215629 VPRXRDPJHMXWLO-ZFFYZDHPSA-N 467.500 4.204 0 40 JIAB CCOC(=O)[C@](O)(c1ccc(N[S@](=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)C(F)(F)F 9327785 XDPHEJJSBATEGZ-IWROBLJLSA-N 459.530 4.352 0 40 JIAB C[C@@H](Sc1nnc(COc2ccc3c(c2)CCCC3)n1C)C(=O)Nc1ccc2c(c1)OCO2 9328876 WJUBFMMDFIOYJX-OAHLLOKOSA-N 466.563 4.121 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C1 9404052 DKEWMVHVUZJREZ-HOTGVXAUSA-N 456.593 4.124 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9411031 HRVZNPMOJFCHGH-IRXDYDNUSA-N 485.414 4.040 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(I)cc3)N2C1=O 9461597 NLXYREXUJZDWIU-GOEBONIOSA-N 484.359 4.282 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2N)c1 9465890 LFYVYVSOGRYNCX-NRFANRHFSA-N 465.623 4.289 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)n1 9599886 BMNQZPPEUFGKLI-UHFFFAOYSA-N 455.590 4.368 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCCc1ccccc1 9617106 PJJDPDAXLHYBMP-UHFFFAOYSA-N 490.003 4.394 0 40 JIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CC(=O)Nc3ccccc32)c1 9846734 YHMYHKDWVQLKBR-UHFFFAOYSA-N 469.570 4.244 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)NC1CCCCC1 10030719 RZRVFPJUWYRAEI-MRXNPFEDSA-N 461.653 4.057 0 40 JIAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)cc1OC 10156770 MUNVBCNNNVMAOQ-UHFFFAOYSA-N 485.323 4.359 0 40 JIAB O=C(Nc1nc2c(s1)COc1ccccc1-2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187212 FFSABRRCSFJAAC-LBPRGKRZSA-N 482.008 4.209 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 10434481 DRLRCWXGBFFVJT-UHFFFAOYSA-N 469.072 4.453 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)COC(=O)c2ccc3ccccc3n2)cc1 10664295 OYWDUFPMFFSOLX-UHFFFAOYSA-N 453.498 4.269 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 12468210 LFFFJPMGQIDTBH-OFQRWUPVSA-N 473.293 4.215 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccoc2)ccc1N1CCCCC1 12544932 JIMKLVHXDFXKAA-UHFFFAOYSA-N 455.536 4.332 0 40 JIAB CC[C@@H](CO)N(CC(=O)Nc1cccc(Cl)c1C)CC(=O)Nc1cccc(Cl)c1C 12566614 DGNMEHIZBWLGGW-INIZCTEOSA-N 452.382 4.260 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(N2C(=O)C[C@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 12645636 WGINECZFPIFOMC-KXZWCSMASA-N 495.645 4.011 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC[C@H]3CCCO3)n2Cc2ccco2)cc1 12679335 CEGJUYRRMNXGSP-LJQANCHMSA-N 454.596 4.271 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nnc(-c3cccnc3)n2Cc2ccco2)C1=O 12871195 PVVIZXOGCVHEPY-OAQYLSRUSA-N 491.548 4.434 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)cc1 12876480 FSFDHRHRKGNNDI-UHFFFAOYSA-N 459.468 4.336 0 40 JIAB COc1ccc(OCCN(C)S(=O)(=O)c2ccc(-c3ccc(NC(C)=O)cc3)cc2)cc1 12974718 OKRRAPWUCFYFLR-UHFFFAOYSA-N 454.548 4.020 0 40 JIAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 12977130 SWUHFBMLCYFGFB-QHCPKHFHSA-N 486.634 4.152 0 40 JIAB Cc1cc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 13498906 QVAWYUOUSRCYRJ-UKILVPOCSA-N 478.641 4.452 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 13671171 BIQGOKWUEYGFAS-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1F 13674700 DIQBZTVLYKBFGZ-UHFFFAOYSA-N 458.580 4.071 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 13675197 OXHKKOJPUUPIJG-UHFFFAOYSA-N 496.629 4.346 0 40 JIAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1 14498471 QSXNIXPAQASPLB-FQEVSTJZSA-N 467.566 4.500 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(OC)cc4)cc3)nc2s1 15771890 WCJDNKRHTJHSGX-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB O=C(COC(=O)CCc1ccc(-c2ccccc2F)o1)NC(=O)c1ccc(OC(F)F)cc1 16320430 ZANOEEXARVLSFH-UHFFFAOYSA-N 461.392 4.120 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1)Cc1nnc(-c2ccco2)o1 18906450 XALKNLIDAGBJBN-UHFFFAOYSA-N 487.560 4.419 0 40 JIAB CCc1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc4nsnc34)sc2c1 19076924 KZCXXHUDMHJINV-INIZCTEOSA-N 487.632 4.045 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCn1c(=O)oc2cc(Cl)ccc21 19201539 ULBWQMCLMZFEIG-UHFFFAOYSA-N 458.820 4.321 0 40 JIAB CCc1ccc(-c2nc(C(=O)OCC(=O)Nc3cc(NC(C)=O)ccc3OC)cs2)cc1 19283723 POHNZUKUUZOIPA-UHFFFAOYSA-N 453.520 4.135 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)CC1 20017289 ZVCVETBKUOGXNO-UHFFFAOYSA-N 476.904 4.195 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc23)cc1 20574207 HWKWORMGQCLOHB-RUZDIDTESA-N 493.972 4.267 0 40 JIAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(I)c1 20610338 JDNROXOVIAZEPK-UHFFFAOYSA-N 458.234 4.417 0 40 JIAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1 22790907 SVJNWRSXCKJJER-OAQYLSRUSA-N 491.035 4.441 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc(Cl)ccc1-n1cncn1 24042061 ZQZZVMPDCBJGMR-UHFFFAOYSA-N 459.893 4.089 0 40 JIAB Cc1c(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)oc2c1ccc1ccccc12 25842484 KLDUZFSQILNYLZ-UHFFFAOYSA-N 451.530 4.378 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C(=O)N1CCCCCC1 26120144 XHVZNGGNHMZBCQ-UHFFFAOYSA-N 491.654 4.075 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccc(Br)cc4)[nH]n3)CC2)cc1 26775155 CFMNKSWMUJXFPJ-UHFFFAOYSA-N 453.340 4.004 0 40 JIAB CS(=O)(=O)Nc1cccc(NC(=O)c2ccccc2SCc2cn3ccccc3n2)c1 29167022 JFZQRFIVMVLFKA-UHFFFAOYSA-N 452.561 4.250 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cs2)cc1OC 29773512 YAIRJTMPTFVHQT-UHFFFAOYSA-N 455.555 4.315 0 40 JIAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32640068 DGFQDMRVZAKFMZ-RBUKOAKNSA-N 498.457 4.269 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32640344 ZSNUWAARVHJWSX-RBUKOAKNSA-N 498.457 4.011 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640858 IOFQJDNSUVWKOO-HKUYNNGSSA-N 465.438 4.341 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 35351634 TVVVWSWRZWVUAK-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1 36357950 QEAPVCCCWVCHIN-QFIPXVFZSA-N 454.958 4.364 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccccc6O)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 36626582 KNMXIGAYTQZILS-MOEGVCJQSA-N 490.606 4.128 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 39986694 OQJZDOAAWJXJMJ-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 44900746 HIXDOWFTUMBISJ-UHFFFAOYSA-N 487.025 4.185 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 44946172 ZOOYSIOHXHYABI-KBPBESRZSA-N 459.395 4.424 0 40 JIAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1I 57333551 WBQORENZDWMTCP-UHFFFAOYSA-N 455.255 4.424 0 40 JIAB CN(CCCCCc1cc(-c2ccc(F)cc2)n(C)n1)C(=O)c1ccc(Cn2cncn2)cc1 58146843 WXHYBCUIEURWLI-UHFFFAOYSA-N 460.557 4.351 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 59444162 YFDPCMBFGKTFMP-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1 89775811 HMXJPBODKBQCBI-SHQCIBLASA-N 477.649 4.211 0 40 JIAB Cc1cccc(N2CCN(Cc3ccc(NC(=O)C[C@@H]4Oc5ccccc5NC4=O)cc3)CC2)c1 95949129 SBVTUEVJJBXYJI-SANMLTNESA-N 470.573 4.046 0 40 JIAB O=C1C[C@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96113822 ANUXVSBBRNEURB-MRXNPFEDSA-N 468.417 4.419 0 40 JIAB biogenic O=C1c2ccccc2-c2ccc(NC(=O)[C@H](Cc3ccccc3)N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc21 101421018 LDGAUBLXPYAFOD-ZPTXYVIGSA-N 488.543 4.255 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(Cl)c(Cl)c1 108981394 FWTZGSUYTMRUAH-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222552029 YAWNJVAZKKOEGK-WMZHIEFXSA-N 468.594 4.121 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1I 223333150 VYLQRJTXVMBGJP-MSOLQXFVSA-N 478.359 4.397 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 223421358 PEVIUZWLRROICW-SANMLTNESA-N 462.571 4.278 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223663473 UTRHZLOHKZRISD-NHCUHLMSSA-N 485.407 4.170 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 223705022 JMADTTQPYHFGPU-WPGBELRESA-N 496.585 4.129 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 224057516 FFIJFZFRFKVALO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 224688364 IUHWWQSYECZSIU-UHFFFAOYSA-N 469.651 4.167 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225383576 ZKTJRISMPXXIHB-MOPGFXCFSA-N 458.624 4.269 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 225522249 HGLIHQABJMNFBW-REWPJTCUSA-N 452.595 4.421 0 40 JIAB COC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl 225693384 QWPQDHXKSBBXCX-UHFFFAOYSA-N 455.970 4.071 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@](C)(c3cc(N(C)C)nc(C)n3)C2)cc1NCc1cccnc1 257244919 INISOTVKABPXCM-HHHXNRCGSA-N 474.609 4.061 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3F)CC(=O)O)CC[C@@H]2O)c1 257326274 WWOQDXQEMMXLFR-YNJKOYDBSA-N 486.584 4.100 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2C)cc1 260828802 DHJWSYYITAIPEK-OAQYLSRUSA-N 494.613 4.456 0 40 JIAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2c(c1)OCO2 408594514 HVFOIKVOIDNJHD-UHFFFAOYSA-N 462.531 4.490 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@@H]2C1 408667343 SRJXGWFMHDDOMQ-VOBQZIQPSA-N 454.910 4.061 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704553 PNIWSORIKROWBA-KRWDZBQOSA-N 465.575 4.296 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408837091 YTVIUTXKEIQNEX-XXMKCSCWSA-N 490.625 4.142 0 40 JIAB COCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1 409001792 KLVDURWQJXILRQ-SANMLTNESA-N 469.585 4.180 0 40 JIAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409243737 ZYLQASDGSGXTDU-WOJGMQOQSA-N 476.938 4.431 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 409271040 JQYIOKQFQQGLFY-UHFFFAOYSA-N 479.602 4.359 0 40 JIAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(CC(C)(C)C)CC2=O 514287595 OXAOIZUKCXYESK-FYJJWJDBSA-N 469.670 4.207 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 575443003 MNJMSLUEKDZHNU-HRAATJIYSA-N 461.566 4.368 0 40 JIAB Cc1cc(C)nc(Nc2cc([C@@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)nc(C)n2)n1 585292377 LJJRKXMPNNQBFG-NEQMZLFVSA-N 460.586 4.053 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(CCC(C)(C)C)CC2 643581494 HTGUNSGGFGPJNJ-YADHBBJMSA-N 451.696 4.131 0 40 JIAB CC1(C(=O)N2CCC[C@H]2c2n[nH]cc2-c2cccc(Cl)c2)CCN(c2ncccn2)CC1 2037814194 PLMDHMSRTYABIB-FQEVSTJZSA-N 450.974 4.490 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(C)cc1 866604 ZOFVMAZYNVBZSV-SQGPQFPESA-N 462.999 4.157 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccccc3)cc2c1 928145 BYOXCVZUEDRPGP-UHFFFAOYSA-N 450.608 4.222 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1 1339220 HLSJFRLVVWLHLZ-VWLOTQADSA-N 469.501 4.017 0 40 JIAB O=C(COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)N1CCCCC1 1462405 HEYGNGPYMGBJMJ-HHHXNRCGSA-N 491.613 4.393 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4F)CC(=O)N32)c1 2152637 ZBBGGEQFPBJEPM-LSYYVWMOSA-N 483.543 4.243 0 40 JIAB biogenic CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1C[C@H](C)C[C@@H](C)C1 2214983 RTFXAOMLPGDHGW-ZIAGYGMSSA-N 450.377 4.414 0 40 JIAB CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NS(=O)(=O)c3cc(Cl)ccc3OC)c12 2217621 RHVAYPNAIGTUPY-UHFFFAOYSA-N 466.943 4.135 0 40 JIAB Cc1c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)c(=O)n(-c2ccccc2)n1C 2647175 NSPRYTFVAZJCMU-UHFFFAOYSA-N 469.617 4.192 0 40 JIAB CC(=O)Oc1cccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)c1 2702379 HHFZQQXWWWSLNH-QFIPXVFZSA-N 450.516 4.006 0 40 JIAB C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)nc2N1 2769287 JYZZLMCAYDTVLQ-XPTSAGLGSA-N 456.284 4.092 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(OC)ccc2NC(=O)c2cc3c(s2)CCC3)cc1 3230507 QKTCRVSVUUJROT-UHFFFAOYSA-N 458.561 4.307 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 3287104 JKLDVOUOFWQYRA-RUZDIDTESA-N 480.586 4.093 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)c1 3301254 SXRKJLTUDFBWBR-KRWDZBQOSA-N 483.553 4.355 0 40 JIAB CCOc1ccc(NC(=O)CN(C)Cn2nc3c(Cl)cc(Cl)cn3c2=S)cc1OCC 3387623 YSTCRLPSEPURIB-UHFFFAOYSA-N 484.409 4.497 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)ccc1Cl 3553030 BXFGVHSSMYFTDB-UHFFFAOYSA-N 499.464 4.028 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)c1 4176399 ZJXVHARQGIELEM-CCQQUTMYSA-N 474.310 4.288 0 40 JIAB CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3ncc(Cl)cc3Cl)nc2c1 6134590 QEWXRFOSCOQCCY-UHFFFAOYSA-N 488.422 4.074 0 40 JIAB CCCCOc1ccc(CNC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2C)cc1 6481006 NHFVKNJBFCQQLO-UHFFFAOYSA-N 470.595 4.087 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3-c3cccc(F)c3)[C@H](c3ccco3)C2)cc1 8709133 XSPRBMQVAKBILL-FQEVSTJZSA-N 462.510 4.173 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(C)n1C[C@@H]1CCCO1 8751276 WLWGDZVMYQARDF-PMACEKPBSA-N 481.618 4.148 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8852014 YSESUJTZTIZHPI-UHFFFAOYSA-N 473.551 4.371 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 8897290 WFWOGWIGZWNXAN-UHFFFAOYSA-N 493.460 4.498 0 40 JIAB COc1ccc(CCN(C(=S)Nc2ccccc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 8916082 BNYXENHHFNFCBR-QFIPXVFZSA-N 489.597 4.277 0 40 JIAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc2Oc2ccccc21 8961102 HEOXXVOQGNKPLB-UHFFFAOYSA-N 454.504 4.277 0 40 JIAB CCOC(=O)c1cnc(Nc2nc3ccccc3s2)nc1CSc1nnnn1-c1ccccc1 9014087 XKTCAUZGTGXBGT-UHFFFAOYSA-N 490.574 4.275 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c2ccccc21 9117948 QDPQZRFHQYDPQS-GDLZYMKVSA-N 495.535 4.266 0 40 JIAB Cc1ccc(-n2c(CCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1 9125624 KXMQHOWKJFEHOC-UHFFFAOYSA-N 468.557 4.102 0 40 JIAB O=C(COc1ccc(C(=O)NCc2cn3ccccc3n2)cc1)Nc1cccc(C(F)(F)F)c1 9378319 IFDOPWLRSMMILA-UHFFFAOYSA-N 468.435 4.301 0 40 JIAB COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NCCCn3ccnc3)o2)cc1 9409721 HGXGZXJKHZYCII-JLHYYAGUSA-N 464.547 4.385 0 40 JIAB CCc1ccc(C(=O)CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 9412180 KCLVAEAJQAZPKR-UHFFFAOYSA-N 494.569 4.423 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9432094 GWEZRMQWSUGVSF-FQEVSTJZSA-N 499.633 4.486 0 40 JIAB O=C(Cn1nc(-c2cccs2)oc1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9465832 WHAGQDJCMNTBEB-MRXNPFEDSA-N 454.895 4.189 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2O)cc1OC 9646835 SGLFBQXYQMPWFR-GOSISDBHSA-N 466.515 4.006 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)s2)cc1 9647661 ZBPLSQHYUYJKLT-UHFFFAOYSA-N 455.609 4.412 0 40 JIAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)c1 9669001 CZAFMPAZUQTMQP-UHFFFAOYSA-N 458.543 4.432 0 40 JIAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 9740758 DPDMJLRITONJOA-SFHVURJKSA-N 460.360 4.080 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(S(C)(=O)=O)[C@@H](c3ccco3)C2)cc1 9781641 BXZRJXYPDVCGJS-JOCHJYFZSA-N 462.531 4.252 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCc2[nH]c3ccccc3c2C1 9899964 HLSQXQPYOXCKGA-UHFFFAOYSA-N 457.555 4.118 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1C 9974533 JOVPDXMQCHJPKM-OAHLLOKOSA-N 456.486 4.062 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 10239486 GMLNWKOVWWRTOF-OAQYLSRUSA-N 464.591 4.279 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1 11142164 VPUPWKLKIYVRAU-DEOSSOPVSA-N 470.635 4.385 0 40 JIAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)CC(c2ccccc2)c2ccccc2)c1=O 12072177 DBQMBRPDTKXUCV-UHFFFAOYSA-N 491.595 4.288 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCc2sccc2C1 12214576 DSYCEUTZJKDYPU-UHFFFAOYSA-N 459.420 4.041 0 40 JIAB CN(CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1)S(=O)(=O)c1ccc(Cl)s1 12602402 MWCVAEVGZBXDOJ-UHFFFAOYSA-N 460.968 4.204 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)n2)cc1 12759127 XVXUWMOICLEKML-UHFFFAOYSA-N 461.349 4.075 0 40 JIAB CCOc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1S(=O)(=O)N(C)C 12778060 MRPREKANGINBIW-UHFFFAOYSA-N 481.368 4.405 0 40 JIAB COc1ccc(-c2nc3c4ccccc4n(C[C@H](O)COc4cccc5ccccc45)c(=O)n3n2)cc1 12950501 ILVUNDDAAJAYGZ-NRFANRHFSA-N 492.535 4.313 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13023721 OGDMHPVLEDZONW-VWLOTQADSA-N 488.567 4.040 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13023784 UXMNYPIBXZAZTI-DEOSSOPVSA-N 474.540 4.045 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13038961 ADCPRRUYUAULEI-UHFFFAOYSA-N 483.615 4.050 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 13112611 ZUIDBPBLQHDRHZ-MHZLTWQESA-N 455.514 4.121 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)ccc1OCC(=O)N1CCOCC1 13115923 VWFNWEBWULDYCG-UHFFFAOYSA-N 481.574 4.007 0 40 JIAB COc1ccc(NC(=O)CCC(=O)c2cccs2)cc1NS(=O)(=O)c1ccc(F)cc1 13141927 HBVYTFMHRXDWNE-UHFFFAOYSA-N 462.524 4.298 0 40 JIAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 13163414 DEYDLBRLASMZJC-RBUKOAKNSA-N 452.576 4.158 0 40 JIAB O=C(NCC(=O)N(c1cccc2ccccc12)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507334 KAHGNFBYYLUEIP-MHZLTWQESA-N 496.567 4.391 0 40 JIAB Cn1c(SCc2ccccc2)nnc1C1CCN(CC(=O)Nc2ccc3c(c2)CCC3)CC1 13565104 COPOCUOTQGVCGL-UHFFFAOYSA-N 461.635 4.414 0 40 JIAB COc1cccc(N(CC(=O)NCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)c1 13667927 OHJSCVABRFODMG-UHFFFAOYSA-N 488.606 4.079 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 13945678 BTMGWMJVNNASJI-MUUNZHRXSA-N 483.568 4.162 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)n2)cc1 14774608 SHSVEBILDPAIOF-UHFFFAOYSA-N 466.519 4.457 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CSc1ccc(Br)cc1 15326858 URXMYFHVWWBHJG-UHFFFAOYSA-N 455.805 4.360 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16037212 WMSURMSSWIEERN-LIONHTAISA-N 468.484 4.233 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N(C)Cc2cccc(F)c2)cc1 16101290 IAHSMCHXZHZAGR-UHFFFAOYSA-N 479.537 4.165 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1 16269067 HFCQACAGWHSMAY-FQEVSTJZSA-N 479.602 4.199 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 17671051 LEESJLLVMSXFOB-UHFFFAOYSA-N 485.516 4.068 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)cc(OC)c3)c(=O)c2c1-c1ccc(OC)cc1 19819279 DMFRZLITPNWCKT-UHFFFAOYSA-N 460.486 4.174 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(C)c2)CC1 21577403 WSWNLMMOFRMBOG-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccc(C)cc1 22430651 JJEDKJZBJXUCDI-UHFFFAOYSA-N 488.613 4.255 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431109 MUZMBBPAXPZJMT-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB COc1ccc(OC)c(CN2CCN(CCC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 22933181 GDOZMCVDHCCGRE-UHFFFAOYSA-N 452.382 4.157 0 40 JIAB O=C(CN1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccc(S(=O)(=O)C(F)F)cc1 24945995 DWNXXHOWQRGKAN-NRFANRHFSA-N 462.543 4.331 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 30869225 IWZBEVYRULKGNL-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)oc2c1 32126772 VPMRAGOAJOYKFK-UHFFFAOYSA-N 460.515 4.492 0 40 JIAB O=C1N[C@@H](c2ccc(-c3cccc(F)c3)o2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 32624081 SZFMCXIQFSYJME-LQWHRVPQSA-N 466.362 4.329 0 40 JIAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1cccc(S(=O)(=O)N2CCCC2)c1 32776128 NQMFITPZLBKQOE-UHFFFAOYSA-N 476.551 4.003 0 40 JIAB COc1ccc(/C=C/C(=O)N[C@H](C(=O)OCc2coc(-c3ccc(OC)cc3)n2)C(C)C)cc1 32906907 PHBAUJQTOSISDQ-YYSDWVBWSA-N 464.518 4.256 0 40 JIAB COc1cccc(NC(=O)C2CCN(c3nc4ccsc4c(=O)n3-c3ccccc3)CC2)c1 33302223 JUWWWUPWZBOBSM-UHFFFAOYSA-N 460.559 4.311 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35843340 DSURUBCWJNTTIP-FLFXDLLNSA-N 470.356 4.041 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)NCc2cccc(Br)c2)nc2cc(C)[nH]c2c1=O 67299535 ICDLQNHWXDWWLW-CYBMUJFWSA-N 463.401 4.175 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(OC)cc2)cc1 67689873 UCEYFCONZVZWBO-UHFFFAOYSA-N 495.582 4.032 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCc1ccccc1)O2 98087174 CDLSNZRSQLYVLR-VWLOTQADSA-N 478.614 4.299 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 113966123 USKFBAQSHOTXBO-UHFFFAOYSA-N 452.576 4.208 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2cccc(C)c2)cc1OC 222707870 JSISMYWVASBQAV-JWGURIENSA-N 480.586 4.426 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 222989540 VCXZJCGNJMACNU-OAQYLSRUSA-N 490.600 4.031 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 223511581 HNXHMAUAQQAAJA-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl 223870025 JDEMIILMNYZDRM-UHFFFAOYSA-N 470.205 4.425 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 223960640 MICFOIFVKCOSOV-ZEQRLZLVSA-N 454.559 4.403 0 40 JIAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)s1 224136764 QVRARHSSGACKCU-UHFFFAOYSA-N 483.468 4.041 0 40 JIAB CN(c1ccc(C(=O)NCc2ccccn2)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224245779 ZBURPNSXBLTCGO-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1cccc(CN2CCCC2)c1 224603483 ORRNGELJQYZDBZ-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3ccc(C)cc32)cc1 224775394 RBHJOXIQTREZLP-QHCPKHFHSA-N 474.648 4.052 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224955302 WCVCZBBAWKPFLL-CHWSQXEVSA-N 475.394 4.043 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 224999682 FMQVTSGCVHASBP-QGZVFWFLSA-N 477.399 4.088 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21 225582480 YPFQEXUVKAPOCV-YADHBBJMSA-N 474.623 4.439 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)s2)cc1 225604560 QLWFUCOAQQLDNC-OAQYLSRUSA-N 492.582 4.109 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225709808 IDKXRLDGZOSLEO-GOSISDBHSA-N 461.400 4.326 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225724468 FJAFRDOQOLOFQG-QGZVFWFLSA-N 461.400 4.190 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cccc(F)c1)Cc1ccccc1 408635562 DXEQNILIHQLZGM-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c3)CC2=O)cc1Cl 408644266 SGSLOSCDMLYSCR-CZAAIQMYSA-N 480.948 4.287 0 40 JIAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408664036 ITYREKAPLOBSHD-UHFFFAOYSA-N 468.550 4.353 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408671177 SYSHLEINLRUEJM-FOVJLYNBSA-N 482.536 4.478 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F 408955153 OCZCVZCSPCVTRY-KRWDZBQOSA-N 451.203 4.399 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1cccc(F)c1 409106941 QBUVXSLGBKJJFT-LPYMAVHISA-N 489.503 4.253 0 40 JIAB CC(C)N1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C1=O 409134271 OMWWQCQUHYOUBR-NVMNQCDNSA-N 476.396 4.471 0 40 JIAB COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)c1ccc(C)cc1 409191247 FGZKXLGEPKAALT-YBFXNURJSA-N 457.438 4.296 0 40 JIAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409207027 ZAIDGPFDSDKCJU-RCCKNPSSSA-N 485.993 4.124 0 40 JIAB CN1CCC(C(=O)NC(C)(C)C)(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2)CC1 575443864 OIQFOQRQSCOGOV-UHFFFAOYSA-N 460.622 4.232 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCCn1cc(C)cn1 585270254 AVFIRRZTBBVVCZ-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCO[C@H](c2cccc(Nc3ncc(C)s3)n2)C1 643550358 CTUZELDTLCFPFK-KRWDZBQOSA-N 480.999 4.014 0 40 JIAB Cc1cnc(Nc2cccc(CC3CCN(Cc4ccc(N5CCOCC5)nc4)CC3)n2)s1 2037834899 FUYDLIJDDWBMBD-UHFFFAOYSA-N 464.639 4.276 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCCn2ccnc2)Cc2ccccc21 2037912858 YZKCJZRLFFHEOC-UHFFFAOYSA-N 481.685 4.433 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(NC(=O)CSc3nnc(-c4ccncc4)n3C)c2)cc1 1338829 CCFUHTGAQFCYKB-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB C[C@@](O)(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1388644 IJCQKSAHDFHGAE-QGZVFWFLSA-N 469.403 4.029 0 40 JIAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 2209265 LUMYZVAUXWZRPV-UHFFFAOYSA-N 465.513 4.263 0 40 JIAB COc1ccc(Br)cc1CN(C)C[C@H](O)COc1ccc(Br)cc1 2629534 ZJODBUNAXOHTHH-INIZCTEOSA-N 459.178 4.092 0 40 JIAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)NC(=O)[C@@H]1COc2ccccc2O1 2645043 JCGFMALVHGRONG-NRFANRHFSA-N 485.414 4.012 0 40 JIAB COc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cn2)cc(NC(=O)c2cccs2)c1OC 2647685 YJBYZIWQNQWURW-LBPRGKRZSA-N 489.937 4.250 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(N2CCc4ccccc42)c2ccccc23)c1 2691545 RTKUFHLWNPTSMO-UHFFFAOYSA-N 455.543 4.421 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1 3084782 YQPRYYCTMRVJAU-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCc2ccc(Br)cc2)cc1 3232803 QPNJSMQBPBTBSJ-NTEUORMPSA-N 452.370 4.236 0 40 JIAB CCCn1nc(C(=O)OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c2ccccc2c1=O 3343802 CLIMACNSVUQEBZ-UHFFFAOYSA-N 471.513 4.181 0 40 JIAB O=C(Nc1ccccc1C(=O)Nc1ccc2c(c1)OCCO2)c1cncc(Br)c1 3356526 HZYYKWVEXGDCOW-UHFFFAOYSA-N 454.280 4.120 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)cc1OC 3411622 BCUYLNXDUXVCPM-UHFFFAOYSA-N 478.574 4.321 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C2CCCCC2)cc1 3447297 WRCMVWVCAAWHEB-UHFFFAOYSA-N 470.982 4.385 0 40 JIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccco1 4166852 YHPTWODUKVXOFN-SBUREZEXSA-N 463.534 4.001 0 40 JIAB COc1ccc(NC(=O)[C@@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1 8855915 QVBGASUEXAGGCQ-QFIPXVFZSA-N 463.538 4.203 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)s2)cc1 8896417 SVWHFWOQHJWUBC-UHFFFAOYSA-N 489.648 4.105 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(OC(=O)c2cccs2)cc1 8927335 ZZYBOMWDSLBYJY-INIZCTEOSA-N 483.929 4.400 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cccc(OC)c2OC)cc1 9168434 QPBRQNQOOMUZKA-UHFFFAOYSA-N 463.534 4.035 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)NCCn2c(C)nc3ccccc32)cc1Cl 9219498 UMFXKGJVSRVWIR-UHFFFAOYSA-N 492.963 4.454 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 9291354 NTSGWDVOSCHMQR-GFQWBHFJSA-N 482.511 4.397 0 40 JIAB CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ncc(Cl)cc3Cl)n2N)cc1 9365317 JBWPEMARJIENHL-UHFFFAOYSA-N 467.382 4.127 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccc(OCC)cc3)scc12 9381357 RGSIRWSSUMPWLE-UHFFFAOYSA-N 477.542 4.204 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)NC1CC1 9532625 VAVOBFDLRQKIPN-QGZVFWFLSA-N 450.560 4.294 0 40 JIAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9547114 DYAZVUOISSHDIQ-KGEPOTPBSA-N 496.629 4.224 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@@H](c1ccccc1)OCC3 9577405 YKAFTUAKVOUCFL-OAQYLSRUSA-N 456.329 4.132 0 40 JIAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9605087 VOZYYMJOPFQFOY-UHFFFAOYSA-N 464.522 4.384 0 40 JIAB Cc1c(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)c(=O)n(-c2ccccc2)n1C 9625731 NGZKMDCHMWRYGE-UHFFFAOYSA-N 496.980 4.420 0 40 JIAB COc1cc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(OC)cc1NC(=O)c1ccccc1 9646360 JONIUHAYYKBNFB-OAQYLSRUSA-N 487.556 4.252 0 40 JIAB CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1 9662198 TXWPBXWGILYDAI-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB CCOc1ccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)cc1 9664343 OEOLTXCWKBXORC-UHFFFAOYSA-N 496.541 4.216 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)N1CCOCC1 9668605 QFGJBEZKQVELFL-UHFFFAOYSA-N 468.600 4.419 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9702709 RMIVESZZPOMFCO-UHFFFAOYSA-N 454.910 4.373 0 40 JIAB CCS(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)cc1 9707997 BNUIBUBPFYXJIQ-UHFFFAOYSA-N 475.636 4.005 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@H](C)c4cc5ccccc5o4)C3=O)ccc2c1 9728967 TWEVRWUUDPSBOE-CHAGWJKLSA-N 471.513 4.239 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)cc1S(=O)(=O)N1CCCC1 9782398 NILYVBOWMQZNGX-GOSISDBHSA-N 485.631 4.109 0 40 JIAB CC[C@@](C)(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1c(C)n(C)n(-c2ccccc2)c1=O 9834848 ORTVLAUCYBTXKW-MHZLTWQESA-N 494.661 4.349 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)CCCC2 9909128 RYZOZNGHJMNIMA-HXUWFJFHSA-N 467.569 4.238 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 10008177 YQTAJARJCGMEIA-WBVHZDCISA-N 455.407 4.413 0 40 JIAB Cc1ccc(CCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10110559 ODVPJHPXJRPRKV-UHFFFAOYSA-N 454.567 4.463 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 10110940 MBTBRDWONJCIBH-UHFFFAOYSA-N 492.947 4.273 0 40 JIAB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OC 10130708 MVBTUVPKIGFNOT-XSFVSMFZSA-N 450.560 4.216 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(Nc3ncnc4ccc(Br)cc34)cc2)n1 11990852 DBUVLVNSKVWASH-UHFFFAOYSA-N 471.340 4.035 0 40 JIAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 12004197 USVIKKKBBFKKGU-UHFFFAOYSA-N 460.861 4.314 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 12140083 BMWSESKNJMHCMJ-HNNXBMFYSA-N 485.587 4.354 0 40 JIAB COc1cccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N2CCCC2)c1 12605060 CRUGIMZSLIRGJN-VWLOTQADSA-N 497.592 4.202 0 40 JIAB C[C@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1cccc(Cl)c1 12631994 UNOUNWOUIBTFAL-KRWDZBQOSA-N 456.015 4.486 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H](C)O)c(SCc3ccc(Cl)cc3Cl)nc2c1 12773921 JDQYEMYFEIYGMQ-LLVKDONJSA-N 453.347 4.163 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(Oc3ccccc3)c2)N2CCOCC2)cc1OC 12796714 XZURNPWMFSXPJE-DEOSSOPVSA-N 462.546 4.299 0 40 JIAB CC(C)C[C@@H](C(=O)NCCc1ccccc1F)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873085 XFVYGPGMASJUSM-FIPFOOKPSA-N 490.579 4.116 0 40 JIAB biogenic CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1)C(=O)NC1CC1 12894910 YFCLQDZVHFOVQY-HCOMASKESA-N 465.594 4.054 0 40 JIAB biogenic Cc1nc2c(cnn2-c2ccccc2)c(=O)n1C[C@@H](O)COc1ccc(Oc2ccccc2)cc1 12943967 ZHFZELRRFUXBKO-OAQYLSRUSA-N 468.513 4.123 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3Cc4ccccc4C[C@@H]3C(=O)N3CCCC3)[C@@H](c3ccco3)C2)cc1 12986596 XFXNEUCSGJMULQ-KAYWLYCHSA-N 496.611 4.315 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cc(-c2ccccc2)nn1-c1ccccc1 13101449 KHUNQDJQHJIEPA-DEOSSOPVSA-N 458.587 4.404 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500409 SKFDJKVKGODSKN-DHLKQENFSA-N 490.608 4.151 0 40 JIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1N1CCOCC1)OCCO3 13503647 NECXFBDDSYXHBV-UHFFFAOYSA-N 465.575 4.136 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 13506471 VOTOPVRHNHYWAA-DEOSSOPVSA-N 479.602 4.290 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1F 13508127 HWZASNJBYCJFLM-VWLOTQADSA-N 492.551 4.075 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc32)C1 13562502 NIISXDPMLZXIOD-IRXDYDNUSA-N 454.571 4.411 0 40 JIAB Cc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679636 JPEFOCUJTJTESX-GOSISDBHSA-N 455.407 4.160 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 14154161 KPPSYRYZZLIGQH-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)c(OC)c1 16713461 CFLPDGYHQGLCIO-UHFFFAOYSA-N 456.549 4.396 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccccc3)nn12 16735327 NXGKMYJWEVLHPZ-ZHZULCJRSA-N 453.552 4.280 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4cccc(C(C)=O)c4)c3c2=O)cc1 16842853 AKEBAPFVFKIUAC-UHFFFAOYSA-N 480.524 4.249 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011719 GXMAPDYMIPNILK-UHFFFAOYSA-N 481.850 4.199 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004951 CBSMPIGWZOTMNV-QPPBQGQZSA-N 480.630 4.387 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2cccc(C(F)(F)F)c2)cc1 20235884 MWGHWMPBWKEZER-UHFFFAOYSA-N 452.454 4.119 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 20452136 BZIJEAMCNNUHHE-VWLOTQADSA-N 472.651 4.449 0 40 JIAB CC(C)C[C@H]1N=C2c3ccccc3N=C(SCC(=O)NCc3ccccc3Cl)N2C1=O 21643829 BHTGISAZUCAONW-LJQANCHMSA-N 454.983 4.394 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2cc(C)ccc2C)cc1 22430413 ZBZZTVWMPHZHDJ-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 25052907 YDSREEHENSQLJE-UHFFFAOYSA-N 471.604 4.018 0 40 JIAB NC(=O)N[C@H](CC(=O)NCCc1ccc(-n2cccn2)cc1)c1cccc(Oc2ccccc2)c1 27186165 MJMXXHFMRJHUNY-RUZDIDTESA-N 469.545 4.123 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)sc2C)cc1 30893207 QSFDILJNJPOCCK-UHFFFAOYSA-N 459.593 4.003 0 40 JIAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 31246156 AEEWYYIYUQSJPQ-LJQANCHMSA-N 495.929 4.143 0 40 JIAB COc1ccc(C(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)cc1S(=O)(=O)NC(C)C 32788432 OPVPZAZCOIDNNB-DEOSSOPVSA-N 493.025 4.146 0 40 JIAB CC(C)OCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12 33254977 OITPCLSMGDKKQE-UHFFFAOYSA-N 485.997 4.244 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccccc3Cl)C2=O)o1 34761091 KSPZLBJFAHXZHL-UNOMPAQXSA-N 496.903 4.400 0 40 JIAB CCOC(=O)C1(Cc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1 34936180 VOMQKZOWSFIVRM-UHFFFAOYSA-N 466.397 4.026 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(C(=O)OC)cc1 40008349 GKEUNNSZYYFLOA-HSZRJFAPSA-N 462.546 4.165 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)nc1O 44803249 ZBEHHAGZWPEURT-HNNXBMFYSA-N 451.552 4.247 0 40 JIAB O=C(CN1CCN(CCCOCC(F)(F)F)CC1)Nc1cc(C2CCCC2)nn1-c1ccccc1 48287993 NDXJCBDQTHXUSQ-UHFFFAOYSA-N 493.574 4.055 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)c(C)c1 57493186 VBIYOYBTURFHRS-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN([C@@H](C)C(=O)NC4CC4)CC3)c2c1C 62275137 NXHWIRVLQYHHDC-KRWDZBQOSA-N 481.691 4.390 0 40 JIAB Cc1cccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289068 NDAOQUVTOBMOJO-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB O=S(=O)(c1ccc(Br)s1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1 70637154 FYPBWEOPRRMTST-UHFFFAOYSA-N 460.762 4.002 0 40 JIAB O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c1CN1CC[C@@H](c2ccccc2)C1 79501862 HWYNBKOTHXFUBR-OAQYLSRUSA-N 480.008 4.311 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@H](c4cccs4)[C@@H]3C2=O)cc1 95396966 GCEGBVWWMQCHPV-BDTNDASRSA-N 462.527 4.284 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 101206596 DUSXTIOBMSQWOZ-GVAUOCQISA-N 476.504 4.280 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 102212438 FUQMSFDUKMSWOU-VSZNYVQBSA-N 489.617 4.320 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 107813810 BEUDWGJYYOVFOL-UHFFFAOYSA-N 452.532 4.324 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCc3cc(Br)ccc32)cc1 222884041 AFTKEICHCZFQTI-UHFFFAOYSA-N 465.413 4.002 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 223423520 MJUJGZLZNJLTGH-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(Br)cc1F 224318357 SWELJXVPENHCCO-UHFFFAOYSA-N 499.402 4.343 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224650501 KNGBJYBIJNKSDC-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB Cc1cccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1C 224693107 NJPMOIGWTRYDFD-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 225004022 GXWDCODIGOYDGE-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB CCS(=O)(=O)N(C)c1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 225968306 XDGHTHJVUMFHSP-UHFFFAOYSA-N 477.630 4.020 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 226044874 JQQSVABEINAZAJ-UHFFFAOYSA-N 469.401 4.085 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2nc1O)C[C@H]1CCCO1 253500358 GQCGWNFVIOHZSH-GGAORHGYSA-N 450.587 4.483 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2cc[nH]n2)CC[C@@H]1Oc1cccc(Cl)c1 257216986 CWZWPBOJQPZDOS-CVDCTZTESA-N 466.969 4.022 0 40 JIAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2cc(C)ccc2C(=O)O)c1 257223982 DZTQNSBBOOXCIO-UHFFFAOYSA-N 463.486 4.038 0 40 JIAB COc1ccccc1CC(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257234878 GVLIVCSTZZDWOE-UHFFFAOYSA-N 464.606 4.328 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3ccccc3CN3CCOCC3)CC2)n1 257325009 WRBSYVZPEVFUOE-UHFFFAOYSA-N 472.589 4.429 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260790634 FNHIGHDKHRBVBP-BFUOFWGJSA-N 489.421 4.433 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260926352 IQIDSVBCPDRGLE-KOSHJBKYSA-N 458.624 4.386 0 40 JIAB O=C(c1c2ccccc2c2n1CCCN(Cc1ccccc1)C2=O)N1CCN(c2ccncc2)CC1 306127784 GHMJHHNZIMACAA-UHFFFAOYSA-N 479.584 4.045 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408614312 ARECKOHCLUNBCX-SFHVURJKSA-N 477.948 4.270 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(Cl)c3)c(C)c2)cc1 408675450 ZQQQOYQGPFREOY-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)n2C)cc1 409338635 NIBBHSOOYSEXLO-UHFFFAOYSA-N 454.596 4.437 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409393797 YDMNNQXUYYBTMY-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB CN(CCCCCc1cc(-c2cccc(F)c2)no1)C(=O)NCc1ccnc(N2CCOCC2)c1 521153226 VMASHTSYLKCUIK-UHFFFAOYSA-N 481.572 4.267 0 40 JIAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCCc1cn[nH]c1)C2 643559089 LNWLAUPBEAKKPW-RUZDIDTESA-N 473.017 4.377 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 683780 ILOCTIOJPWVUHC-FBHQFGEZSA-N 475.570 4.075 0 40 JIAB CC(C)(C)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1 1325030 YZNQMFFASUCDQJ-UHFFFAOYSA-N 477.396 4.012 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 2096950 XKWILXCQJFNUJH-DEOSSOPVSA-N 485.536 4.192 0 40 JIAB biogenic CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 2099259 OKQNFQFFQWGQMG-HFZDXXHNSA-N 461.562 4.060 0 40 JIAB biogenic Cc1ccc(C)c(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)c1 2401586 MMANAVFIUQRWCW-UHFFFAOYSA-N 486.553 4.393 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 2420739 AFMVXBNOSJXHFD-GOSISDBHSA-N 499.932 4.382 0 40 JIAB Cc1c(NC(=O)COC(=O)c2sc3ccccc3c2Cl)c(=O)n(-c2ccccc2)n1C 2649993 DGDCMBSSJZJGBZ-UHFFFAOYSA-N 455.923 4.148 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 2687796 AYVOCNBZNSAWFK-UHFFFAOYSA-N 484.508 4.307 0 40 JIAB CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1 2693329 ZUKMPOATJMQCPN-UHFFFAOYSA-N 486.557 4.429 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3nnc(C)s3)nc3c([nH]c4ccccc43)c2=O)c1 2720697 UKHBLSSFRGSVIA-UHFFFAOYSA-N 476.587 4.375 0 40 JIAB Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3366892 JQHYXNJZWHYSQE-UHFFFAOYSA-N 473.558 4.081 0 40 JIAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 3636443 WWAPOLBJSPAIPV-QHCPKHFHSA-N 466.559 4.488 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccc(F)cc2)CC1 8684527 GCNGSUFDUBLPRW-UHFFFAOYSA-N 456.543 4.011 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1 8751774 RHJOURRCBJEFJT-UHFFFAOYSA-N 494.548 4.268 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Br)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918737 VFWZLFFNNBYVEO-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccccc2Cl)CC1 9063211 QMCSGVUFWZVUEH-UHFFFAOYSA-N 476.042 4.365 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nn2c(CC)nnc2SCc2ccccc2)c1 9142253 WAEHFHOBUDERBR-UHFFFAOYSA-N 455.609 4.180 0 40 JIAB CCOC(=O)[C@](O)(c1ccc(N[S@@](=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)C(F)(F)F 9327782 XDPHEJJSBATEGZ-DSNYWWCZSA-N 459.530 4.352 0 40 JIAB COc1cc(CNC(=O)c2ccccc2SCc2nnnn2-c2ccccc2)ccc1OC(F)F 9349121 IRNUELQWJYZPOM-UHFFFAOYSA-N 497.527 4.495 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc1OC 9364881 VJXZPLGMWSKJGZ-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1cccc(C(F)(F)F)c1 9366515 PFDSFUUQGKTYGU-UHFFFAOYSA-N 464.494 4.491 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C[C@H](C)O1 9404906 TZXOAZMTYPJJMD-ROUUACIJSA-N 490.585 4.280 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9427941 YLLMTKFBAQIXEG-UHFFFAOYSA-N 468.579 4.288 0 40 JIAB CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)Cc1nc2ccccc2s1 9465758 SPEXHRGGKRLGBY-UHFFFAOYSA-N 494.642 4.188 0 40 JIAB COc1cc(CCC2CCN(C(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)CC2)cc(OC)c1 9501878 YRLSPUZATUASSM-VWLOTQADSA-N 470.585 4.469 0 40 JIAB O=C(NCc1ccc(Cl)cc1)C(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12 9519465 JKTKKVWFCWIUGF-UHFFFAOYSA-N 451.954 4.196 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c1 9569391 HYKQPALHDWTJFI-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569516 FJSLLZGWVRLYIE-UHFFFAOYSA-N 478.542 4.216 0 40 JIAB O=C(NCCc1nnc2ccc(SCc3ccc(Br)cc3)nn12)c1ccc(F)cc1 9578736 SPHUGWMPLKEHFO-UHFFFAOYSA-N 486.370 4.291 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9586944 DSKYMWXOIXQNCM-DENIHFKCSA-N 498.674 4.149 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)nnc1C1CC1 9593625 LFDPOXUSOPCJKJ-UHFFFAOYSA-N 451.552 4.167 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccncc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1 9602006 WXWHQYSJRGMITO-XMMPIXPASA-N 498.543 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1ccc(Br)o1 9630803 MZSLKMKBFWMHPE-JXMROGBWSA-N 453.358 4.177 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)NC3CC3)c(Cl)cc1Cl)O[C@H](C)C2 9640996 XHWNROWPFUCSRD-GFCCVEGCSA-N 499.416 4.086 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)CCCC4)n2N)c(C)c1 9729817 QDTXJHITBNIYIM-GOSISDBHSA-N 465.623 4.036 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1 9750653 PQNDJPQHOOTFCN-SFHVURJKSA-N 479.558 4.451 0 40 JIAB O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9832406 DBTGCAKTASJKEB-UHFFFAOYSA-N 493.566 4.419 0 40 JIAB COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1 9986267 BYUBLYMVYHMLEA-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 10112227 GOIQDMCEGIUNAF-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3C)cc2)c1 10314869 MCNXQHNOSKRVMC-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(COCC(F)(F)F)cc2)c1 11251705 SQFXYSSYVFQFOC-UHFFFAOYSA-N 492.947 4.379 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)c(C(=O)OCC)c1C 11914644 XHSSWNRJHZYCRQ-UHFFFAOYSA-N 457.504 4.385 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 11917009 OLGCULDXFOTTSU-UHFFFAOYSA-N 480.521 4.071 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)ccc2OC)cc1 12036239 PRYWSACSDNSMBU-GOSISDBHSA-N 473.529 4.475 0 40 JIAB C[C@@H](Cc1cccnc1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12041434 WHEBKOUGDSGKQM-SFHVURJKSA-N 464.573 4.451 0 40 JIAB COc1cc(CCNC(=O)c2ccccc2OCc2cn3ccccc3n2)ccc1OC(F)F 12535319 SGTOZGMDMZZRSP-UHFFFAOYSA-N 467.472 4.496 0 40 JIAB O=C(CCn1nnc(-c2cccc(C(F)(F)F)c2)n1)Nc1ccc(Br)cc1F 12768871 GOPOBOVCYADDKJ-UHFFFAOYSA-N 458.213 4.289 0 40 JIAB NC(=O)NCc1ccc(C(=O)Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1 12769348 REGXDVTYHKKQPP-UHFFFAOYSA-N 471.542 4.483 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccc(Cl)cc2)cc1 12896502 VIQNGJARIAPVIK-KRWDZBQOSA-N 450.988 4.054 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(OC)c(Cl)cc1OC)C2=O 12903207 JALBGYARBDUEHL-UHFFFAOYSA-N 465.978 4.213 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2oc3ccc(Br)cc3c2C)c1 12929542 CPWZZJZMDQTFEO-UHFFFAOYSA-N 481.368 4.492 0 40 JIAB O=C(O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCCOc3ccccc3Cl)nc2c1 13053048 NVTGAZNKAXDCJB-HNNXBMFYSA-N 460.939 4.098 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13064110 BKDMAKNCOUNVRM-VWLOTQADSA-N 472.593 4.467 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@@H]2CCCC[C@H]21 13102406 ZMTPGNNQDWKBPP-QFBILLFUSA-N 458.546 4.287 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(F)c(Cl)c1)n2CC 13129887 RCHVMKNZWANIQX-UHFFFAOYSA-N 480.993 4.451 0 40 JIAB CCOc1ccc(NC(=O)CN[C@@H](c2ccccc2)c2cccs2)cc1S(=O)(=O)N1CCCC1 13165196 VKBZFMIPVZTSBW-VWLOTQADSA-N 499.658 4.249 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 13494247 DRZZXVPMNPDFCI-UHFFFAOYSA-N 482.563 4.407 0 40 JIAB Oc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496434 WPBMJYHPIIMBFO-QHCPKHFHSA-N 475.622 4.405 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504922 OWRQRMRAYFGNOQ-HHHXNRCGSA-N 468.605 4.258 0 40 JIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(NC(=O)C(C)C)cc4)s3)CC2=O)cc1 13944557 BTRUSPVFECVZGC-GOSISDBHSA-N 477.590 4.468 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C)cc3)cc2)c(OC)c1 14153413 FBQXZFWJAUFBPG-OVCLIPMQSA-N 452.532 4.465 0 40 JIAB CCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)c1 14291332 YSGAEXWSZRWDOO-UHFFFAOYSA-N 453.524 4.220 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)OC(=O)c2cc3ccccc3cc2O)ccc1C 14358481 JFYJPEKWBDOQDY-QGZVFWFLSA-N 484.574 4.068 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C[C@@H](C)O1 14862025 QBJZBSLZJIVQMQ-HDICACEKSA-N 490.585 4.280 0 40 JIAB CCCc1ccc(OC(=O)CSc2nc(-c3ccc(Cl)cc3)nc3cc(=O)[nH]n23)cc1 15862901 SVXJSBLNMMULSC-UHFFFAOYSA-N 454.939 4.388 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc(C)c1C 16689838 OHMQJCVZONOEGK-KBPBESRZSA-N 464.609 4.070 0 40 JIAB CN(C)C(=O)C1CCN(Cc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)CC1 16695753 OVEZFLQJIYNJAT-QHCPKHFHSA-N 459.384 4.357 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1 18127157 JACGDKZKDVOCHX-UHFFFAOYSA-N 479.584 4.310 0 40 JIAB C[C@H]1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448706 RKNTZQMLXWAKTM-IBGZPJMESA-N 496.032 4.442 0 40 JIAB CCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccccc3)c2)cc1 20631004 CJMCIRWGRZWKFI-UHFFFAOYSA-N 451.548 4.188 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl 20718929 HWWWGWBRSHKHCZ-FPOVZHCZSA-N 473.360 4.158 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3cccc(-c4nc(-c5ccccc5)no4)c3)CC2=O)cc1 21792247 OJMMWKVXDHLNAZ-IBGZPJMESA-N 454.486 4.404 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 22517329 QENCMBOKFAIGHX-JOCHJYFZSA-N 491.451 4.185 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)NC1CCCCC1 22851568 YHQZOJJEXFRBBM-QHCPKHFHSA-N 468.573 4.050 0 40 JIAB CCOc1ccc([C@H](CNS(=O)(=O)N2CCC[C@@H](C)C2)c2c[nH]c3ccccc23)cc1OC 27960770 QAPJHHIVMIXXFC-NQIIRXRSSA-N 471.623 4.273 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)/C(=C/c2sccc2C)N=C1SCC(=O)NC1CC1 33778483 JEKBQPQHBREVFS-GDNBJRDFSA-N 461.996 4.474 0 40 JIAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)COc3c(C)cccc3C)cc(=O)n2o1 35378635 NPSYBXGLDVCZPP-UHFFFAOYSA-N 467.909 4.463 0 40 JIAB CC[C@H](NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 36758697 SMHWWVLHDQNFLY-UVQUFPMPSA-N 464.404 4.153 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc(C)cc3C)Oc3ccccc32)cc1 38756565 RIQMDPPGKBHAMB-CPJSRVTESA-N 464.587 4.446 0 40 JIAB COc1ccc(Cc2nnc(NC(=O)Cc3csc(-c4cccc(OC)c4)n3)s2)cc1 40266376 LKQIQXAKSFQSAP-UHFFFAOYSA-N 452.561 4.451 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 44791541 BUXVFDLKNIPKBL-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB C[C@@H](NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 44857132 LDONEZSAPYNQQS-OAHLLOKOSA-N 469.434 4.486 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)cc1 45922803 RZBWMMVEJBRFSW-UHFFFAOYSA-N 452.555 4.308 0 40 JIAB CSc1nn(CC(=O)Nc2cc(F)ccc2F)c(N)c1-c1nc(-c2ccc(C)cc2)no1 46914392 GWGFPRGVSWDYTF-UHFFFAOYSA-N 456.478 4.130 0 40 JIAB COc1ccc(CNC(=O)[C@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)cc1 49421149 UZFLVCUWWXXNEY-IBGZPJMESA-N 474.586 4.193 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccccc1OC)C3 53184519 SXOHXNUJGZXYKO-UHFFFAOYSA-N 451.519 4.266 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C 57426017 FCGWNRDMVGXFDA-UHFFFAOYSA-N 459.593 4.412 0 40 JIAB COC(=O)CCNC(=O)/C=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 62715544 COHLDTVYNRLLII-CMDGGOBGSA-N 462.340 4.038 0 40 JIAB CCOC(=O)c1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292894 AEWDYKQRCOKBNS-MKNVGELUSA-N 454.910 4.404 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3cc(C)[nH]c3c2=O)cc1 67319556 FZNAJQRKCNSFMI-UHFFFAOYSA-N 452.967 4.393 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc(OC)ccc4nc3Cl)C2)c(OC)c1 89467075 PMRWWOBARHTAFQ-NRFANRHFSA-N 497.935 4.457 0 40 JIAB COCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(C)ccc21 100872385 OQMVYLFEDOGWIW-ZZEZOPTASA-N 452.317 4.003 0 40 JIAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102025981 UEPDSFGURQKYRC-ZULIPRJHSA-N 451.500 4.172 0 40 JIAB CCOC(=O)c1ccc(N/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc32)cc1 102925064 OGCKWNUXPAWKLO-HYARGMPZSA-N 470.481 4.228 0 40 JIAB COc1ccc(N(CCCC(=O)NCc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 222776101 PRWQGTGUGDMRCU-UHFFFAOYSA-N 460.983 4.364 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223073707 QHVURJOPYSMCTP-YADHBBJMSA-N 451.548 4.357 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(OCC)cc2)o1 223667917 NGAZNFKFHZHZJF-GOTSBHOMSA-N 451.548 4.276 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 224766134 VXFHLQSCENTHRP-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CCOc1ccc(Nc2cc(C)nc(NC(=S)N[C@@H](CC(=O)O)c3cccc(OC)c3)n2)cc1 225226772 SJHVXMNSXALFDW-FQEVSTJZSA-N 481.578 4.438 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 225451860 APRRWEXQGQKAOU-UHFFFAOYSA-N 456.589 4.247 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 225711088 UNQBVXZKEJTHEH-QGZVFWFLSA-N 477.399 4.026 0 40 JIAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245230088 LKMFXSOITMMFPV-HULNYRCFSA-N 470.591 4.089 0 40 JIAB O=C(Cc1ccccc1F)N1CCC([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)CC1 257202445 ALULMCPONNDLFH-VWLOTQADSA-N 476.596 4.428 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)COc2ccc(F)c(Cl)c2)C[C@@H]1Oc1ccc(F)cc1 257229267 FXKFFNFRAGJORJ-JTHBVZDNSA-N 453.913 4.454 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257248388 JDLFPVQARRTXNR-XMMPIXPASA-N 496.571 4.288 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)c(Cl)c1 257323695 WLMNCUBWULYBSN-SFHVURJKSA-N 455.942 4.174 0 40 JIAB O=C1CO[C@]2(CCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)C2)CN1Cc1ccccc1 257324641 WPORUOVNJOLUGK-NDEPHWFRSA-N 474.532 4.048 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 260710213 DVJIAJTVTFEQHP-RBUKOAKNSA-N 496.681 4.350 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 260759744 DOVLDDATXFDLFQ-STQMWFEESA-N 478.920 4.399 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 260772895 XHQSYSMGJGUREH-DYESRHJHSA-N 478.998 4.066 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1 408562360 ZHDNWIDIZKZOKT-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408642032 NFXQFTOZOGPKHK-NAYASGRBSA-N 478.520 4.018 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408652826 DAIDYDHRBRNYBW-CQSZACIVSA-N 479.758 4.200 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1C 408659440 VVYWTBNQECAGJB-FQQGMQMYSA-N 464.949 4.394 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1 408661240 FDAMPHJBIQGLSI-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408665570 MQBDQGQPNYGOSN-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OC)c(I)c3)S2)cc1 408775956 KXRMZQVQITWZHV-DPWKNNTCSA-N 466.344 4.462 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Cl)c1O 408866138 DOSLOYYBKFOIKJ-SXGWCWSVSA-N 450.875 4.258 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)c1 408973841 VSMIFIKATJOJPH-UHFFFAOYSA-N 465.319 4.096 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409063490 LSRQMDYZDKFZPG-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C1=O)OCO2 409099566 OKYSYFOBWRINHJ-CNHKJKLMSA-N 460.895 4.142 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)Nc1ccc(N2CCOCC2)cc1 409142856 DPOIBWGSSKJJSO-XQNSMLJCSA-N 473.554 4.351 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 409182987 QLRMOHFGKDTECM-UHFFFAOYSA-N 490.940 4.393 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Cl 409233047 UGVFXZQZBRCKCE-VCHYOVAHSA-N 463.317 4.337 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)N1CCc2ccccc2C1 409351916 XNDIQPADOZTQMX-WOJGMQOQSA-N 457.349 4.070 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409354066 XNUSUEPAMPDVNL-UHFFFAOYSA-N 473.986 4.180 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1 409375908 QQWRUIYOUFDEOC-UHFFFAOYSA-N 450.866 4.063 0 40 JIAB O=C(Cc1cccc(F)c1)NC[C@H]1CC[C@@H]2CN(C(=O)c3ccccc3)c3ccccc3CN12 585110205 WOJDIGPSEBCSIH-JWQCQUIFSA-N 457.549 4.178 0 40 JIAB Cc1cc(-c2cnn3c(NC[C@H]4C[C@](C)(O)C4)cc(Oc4cccnc4)nc23)ccc1C(=O)NC1CC1 642881705 PMQUGSPFUBGJCZ-WHRVXCTMSA-N 498.587 4.357 0 40 JIAB Cc1ncncc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(C(C)C)C2=O)CC1 643554974 QGVLAZVLHDHKQA-UHFFFAOYSA-N 464.610 4.050 0 40 JIAB Cc1nc(C)n(CCC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)n1 643567534 KKAXVFVNKBRWRG-RPWUZVMVSA-N 452.647 4.009 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)C3Cc4ccccc4C3)CC2)COc2ccccc21 643571281 CGPQTGLHBZWZLM-UHFFFAOYSA-N 476.617 4.020 0 40 JIAB O=S(=O)(c1cccc2cccnc12)N1CCC[C@@H](COc2ncccc2C(F)(F)F)C1 1889015951 YUBFKRBFXSCVLE-OAHLLOKOSA-N 451.470 4.128 0 40 JIAB CN(C(=O)c1cccc2c1OC[C@@H](O)[C@@H](O)CCN(Cc1ccsc1)CCCCC2)C1CCC1 2037978030 KTIJHBUYVZNXFA-LOSJGSFVSA-N 486.678 4.092 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 687480 DFTKBLIXXDYJCN-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB COc1ccc(-c2nnn([C@H](C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1OC 932079 JFJRCJSQEUELPV-QGZVFWFLSA-N 455.518 4.382 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(COc3ccccc3OC)n2Cc2ccco2)cc1 933960 TYDLVBIZSSJRGR-UHFFFAOYSA-N 480.546 4.246 0 40 JIAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)cc1 987408 OVHWNDCHUNBVFV-UHFFFAOYSA-N 497.930 4.457 0 40 JIAB COc1ccc(COn2c(=O)c(-c3cccc4ccccc34)[n+]([O-])c3ccccc32)cc1OC 1410155 JFLQNFQOLQUMKW-UHFFFAOYSA-N 454.482 4.101 0 40 JIAB CCOC(=O)c1c(N[C@@H]2OC(=O)c3c2ccc(OC)c3OC)sc(C(=O)OC(C)(C)C)c1C 2203219 BDZROBKRZBMJAE-GOSISDBHSA-N 477.535 4.487 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)c(Br)c1 2369370 FOMLKCWRDODITP-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc(F)c(F)c3)c2cc1OC 2690805 KOZAHESVBPNIAY-UHFFFAOYSA-N 496.441 4.306 0 40 JIAB C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(-c3ccccc3)c2c1=O 3286702 CPFRWXYJTPTSBF-UHFFFAOYSA-N 459.556 4.166 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1cc2ccccc2o1 3336571 PMMPCHCWVOUAGU-UHFFFAOYSA-N 493.493 4.045 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)n1C[C@@H]1CCCO1 3365020 CCWCQWNFWNTXSD-NRFANRHFSA-N 486.524 4.124 0 40 JIAB Cc1cccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3426183 YVGUERFAYVYVDP-UHFFFAOYSA-N 472.636 4.200 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 4543079 VAUGOAYTZBTVGM-BJESRGMDSA-N 455.901 4.102 0 40 JIAB aggregator COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 6193485 BCECRPJSMFNHFE-UHFFFAOYSA-N 452.624 4.304 0 40 JIAB CCNS(=O)(=O)c1ccc(Nc2c(C(=O)OCC)cnc3cc(C(F)(F)F)ccc23)cc1 8870923 WVSJIRLVWJIAHG-UHFFFAOYSA-N 467.469 4.472 0 40 JIAB CCCCNc1nc2ccccc2n1CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 9120727 ACEZYZCKIQNDCK-UHFFFAOYSA-N 499.637 4.070 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c(OC)c1 9426120 ZVHVRHKPKPPUHZ-OVCLIPMQSA-N 471.557 4.318 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1 9445397 MMYJODITRFYSRG-UHFFFAOYSA-N 456.593 4.411 0 40 JIAB COc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1S(=O)(=O)N1CCCCC1 9469889 QNOUTLKYSCZYOV-UHFFFAOYSA-N 490.585 4.461 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9544928 DWOGLFMRQIZKAQ-UGKGYDQZSA-N 498.674 4.149 0 40 JIAB CCc1cccc(CC)c1NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9586666 SEMFPSPHJZGVMH-NDEPHWFRSA-N 455.558 4.440 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1 9717026 QWKKPECPXIZXIT-UHFFFAOYSA-N 451.573 4.397 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1cccc(-c2nnc3n2CCCCC3)c1 9723866 UJWUCNDANJBIGH-UHFFFAOYSA-N 460.534 4.434 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9788998 KTPMNAARBVRCKL-JOCHJYFZSA-N 464.543 4.236 0 40 JIAB COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 9846509 JJUQSGDNUKOQHZ-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 10314923 AWJDOHDGEVSBBE-QGZVFWFLSA-N 451.548 4.110 0 40 JIAB COc1ccc([C@@H](NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)C(C)C)cc1 10849037 ZDFVSTHZTKUGPQ-DEOSSOPVSA-N 488.631 4.474 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)NCc4ccccc4OC(F)(F)F)c(=O)c3s2)cc1 11294839 OAEQLZHKXOYCFL-UHFFFAOYSA-N 489.475 4.349 0 40 JIAB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc(Br)c1O 12465886 SHQSHJPLXLPSSZ-LJQANCHMSA-N 474.355 4.437 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12478823 RDJHZJQNYOSSJK-OAQYLSRUSA-N 496.568 4.131 0 40 JIAB COc1ccc([C@H]2[C@@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)COC(=O)CCC2CCCC2)cc1 12542393 OLJPNTOGBSLKPQ-NSOVKSMOSA-N 489.572 4.339 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)n2)cc1OC 12738033 CDUKLDPRUAUIIA-HXUWFJFHSA-N 484.984 4.293 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nc2c1 12765185 GJBLSQQVAXKFPE-WZONZLPQSA-N 491.613 4.446 0 40 JIAB COc1ccc(C(NC(=O)CSc2nnnn2C2CCCCC2)c2ccc(OC)cc2)cc1 12775795 YIARRMYECRYOBI-UHFFFAOYSA-N 467.595 4.193 0 40 JIAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12815818 XNVDEAZXNXCIDP-UHFFFAOYSA-N 459.420 4.080 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3N2)cc1OC 12847861 OVBUTUCHJIXFNZ-XJKSGUPXSA-N 451.405 4.109 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCCc3ccccc32)cc1 13115059 PAPNBBSWNMNJLA-UHFFFAOYSA-N 450.560 4.260 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)cc1OC 13123813 REIWTBLTUOXBKH-LJQANCHMSA-N 496.589 4.162 0 40 JIAB O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13579003 YYCRUXPJEFBLHB-HSALFYBXSA-N 484.961 4.370 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 13585055 RJKWTFSFZDUYLZ-NRFANRHFSA-N 466.603 4.418 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 13585163 RHTRJUQGGVWNNU-UHFFFAOYSA-N 452.532 4.040 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1C 13670346 HSTYPURYVGROMN-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)c(C)c1 13829309 USIPQNHVRXZFBX-CALCHBBNSA-N 468.579 4.272 0 40 JIAB Cc1cc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)ccc1Br 14153938 XYMAZPHTTJNTJF-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB O=C(CCCSc1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14170390 AQIVQAGAURYCHB-UHFFFAOYSA-N 472.554 4.111 0 40 JIAB COc1cccc(-c2nnc(S[C@H](C)C(=O)NCc3cccs3)n2Cc2ccco2)c1 14200563 YTAFKOPRZAIHPZ-OAHLLOKOSA-N 454.577 4.454 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2c(C)noc2C)c1 14237470 YHRMMWOTKAUVJM-UHFFFAOYSA-N 457.552 4.087 0 40 JIAB Cc1ccccc1CC(=O)N1CCN(c2cccc3c2C(=O)N(C2CCCCCC2)C3=O)CC1 15001656 OJXLQHJPKSKGID-UHFFFAOYSA-N 459.590 4.205 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc(OC)cc2OC)ccc1Cl 15829297 JWYIVMMHQAGDLX-FQEVSTJZSA-N 481.014 4.365 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930951 CGQHQHCOXORWQZ-VGOFRKELSA-N 472.994 4.116 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 20044329 ZNPWZHLVWJANOA-SFHVURJKSA-N 468.575 4.328 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 20455318 KEPNNZMLOUPCSR-OAQYLSRUSA-N 497.455 4.436 0 40 JIAB O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 20761248 LAYSXONAXKMGOF-IBGZPJMESA-N 484.375 4.409 0 40 JIAB biogenic COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 21135423 QWTGFXNHCQXYEL-MRXNPFEDSA-N 484.936 4.229 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(OC(F)F)cc1 21841735 DQMRKBYDHQIMSB-UHFFFAOYSA-N 473.398 4.100 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1cccs1 23053426 DAEAYUDXIYJAQZ-UHFFFAOYSA-N 486.493 4.489 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 24843405 HQJKUYVZWBSVBT-HSZRJFAPSA-N 453.539 4.402 0 40 JIAB O[C@@H](CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3)CN1CCOCC1 25371785 NTUJABAGTSEIDR-INIZCTEOSA-N 491.082 4.231 0 40 JIAB Cc1ccccc1OCC(=O)N[C@H](Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 27016688 CZNAOIUBOOMAQY-LJQANCHMSA-N 490.840 4.338 0 40 JIAB O=S(=O)(CCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(Cl)cc1 29630174 XUFSPLUUVLNLNR-UHFFFAOYSA-N 468.328 4.003 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3cccnc3)nn1-c1ccc(Cl)cc1)C2 31819170 PHUDGQYIEIEKKS-UHFFFAOYSA-N 460.921 4.439 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@H]1c1ccc(O)c(OC)c1 32623553 PKALMQPMJUFVEI-JOCHJYFZSA-N 470.953 4.438 0 40 JIAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32640067 DGFQDMRVZAKFMZ-RTBURBONSA-N 498.457 4.269 0 40 JIAB Cc1ccc(-n2c(N3CCC(C(=O)NCc4ccccc4F)CC3)nc3ccsc3c2=O)cc1 33302312 ANLCMCVUKBCACJ-UHFFFAOYSA-N 476.577 4.428 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 33770331 WQFDUVHSOQUOBZ-IBGZPJMESA-N 484.021 4.341 0 40 JIAB O=C1N[C@H](c2ccc(-c3cccc(F)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 35633370 SZFMCXIQFSYJME-UEXGIBASSA-N 466.362 4.329 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 36370271 MDZNWBSRMUOZDD-HYBUGGRVSA-N 455.649 4.287 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38755666 ZYSXIZYTLNVWSA-QHCPKHFHSA-N 474.692 4.019 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985838 AXBUGDJDHJAIMZ-XMMPIXPASA-N 466.559 4.297 0 40 JIAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(OCc3ccccc3)cc1)O2 64988602 MSULFPCGRXSQFC-DEOSSOPVSA-N 466.559 4.130 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)cc1 67289132 XTBITLIBJPEXQA-UHFFFAOYSA-N 493.317 4.169 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1ccc(C(F)(F)F)cc1 67694763 HHINQKHBSVWMKN-UHFFFAOYSA-N 477.439 4.070 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)c(OC)c1 89467076 PMRWWOBARHTAFQ-OAQYLSRUSA-N 497.935 4.457 0 40 JIAB CCCCn1nn/c(=N\C(=O)COc2ccc(C(C)C)cc2)n1C(=O)COc1ccc(C(C)C)cc1 95482099 ILQPZPBMYIURNS-BYYHNAKLSA-N 493.608 4.352 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(O)c(OC)c2)c1 96115128 HYQUMAOVLKJQBG-ZJSXRUAMSA-N 459.454 4.047 0 40 JIAB biogenic O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 100033153 QGBCYNNQVKYWHB-VXKWHMMOSA-N 475.892 4.064 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(F)cc2F)cc1Cl 102810864 BFCAHZNUSVQPIK-KRWDZBQOSA-N 460.824 4.059 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1 223033862 OJULHURDGNKIBI-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 223196665 ZHHPZPDNQNARPG-HZPDHXFCSA-N 465.363 4.299 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)O2 223364758 ZBLBJTGSTFYFGC-QFIPXVFZSA-N 490.503 4.287 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2cc(C)ccc2C)cc1 223550879 MTWGNVIWUBRRFL-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc(N2CCOCC2)cc1 223947790 SMFDMTJMFSZKEF-KAYWLYCHSA-N 496.640 4.340 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1 224755445 VJQNPDFICBNIJT-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)c1 224766876 GIKXECCIHYGEIE-UHFFFAOYSA-N 468.575 4.369 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Br 225469360 DNQGCYXPZMAMBN-SFHVURJKSA-N 461.400 4.387 0 40 JIAB Cc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994267 HCGWBZIKJDVMQF-UHFFFAOYSA-N 459.619 4.340 0 40 JIAB O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3ccc(F)cc3)nn12 254381238 IRQILFRINSDWHS-UHFFFAOYSA-N 483.503 4.497 0 40 JIAB Cc1cc2c(cc1CN1CCc3onc(Nc4cccc(C(F)(F)F)c4)c3C1)n(C)c(=O)n2C 257291693 QIEWJWNRBSJQNF-UHFFFAOYSA-N 471.483 4.494 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801517 ANROCNGVYGZPEI-KKSFZXQISA-N 493.025 4.168 0 40 JIAB CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCCOC(C)C)cc1 408581309 SHYGAVPNUUPOLR-UHFFFAOYSA-N 484.984 4.111 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 408592261 JRPNQWNXMVQJOK-JTQLQIEISA-N 451.759 4.351 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 408593790 OGIWXVQIUFVPFY-HHHXNRCGSA-N 476.642 4.366 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 408615362 PJONTLKZRMMLHR-NRFANRHFSA-N 471.557 4.234 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)c3)C(=O)[C@H]2C1 408640798 JUYUNWBUMKGHHW-YKBLPDKLSA-N 472.541 4.047 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408657745 IZZAJPLEDADPJY-JBWVFTETSA-N 492.531 4.110 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]12 408668520 VATSFHSHQAJKOK-WUVXFVIISA-N 498.457 4.203 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(=O)O)ccc3Br)C(=O)[C@H]2C1 408682937 LTAIHFZYDQIUGF-ZBFHGGJFSA-N 483.318 4.245 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(OC)cc2)N[C@H]1c1ccccc1OCC 408989180 KILXXTOXFPJWGI-QHCPKHFHSA-N 483.590 4.303 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c(C)c1 409028407 NKUFKMBTVCGWQX-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(S)c4ccccc34)c2=O)=N1 409040849 YVXCCMKFCUVRLI-FCKOQQNDSA-N 486.618 4.240 0 40 JIAB O=C(O)COc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1Cl 409052313 JJIPKORWQRCTDA-YVLHZVERSA-N 451.859 4.058 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409151134 GJLUZBCRZOWFPL-HXUWFJFHSA-N 455.559 4.295 0 40 JIAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)cc2)cc1 409341077 CISMBMWVVLDTPE-PXLXIMEGSA-N 494.569 4.209 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 409349247 VBXDNFADHDSUKL-GOSISDBHSA-N 451.596 4.445 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 409356330 GHIHWBKSVXQXNS-IBGZPJMESA-N 475.977 4.466 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 409378463 POPXWVMRZRFJQT-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409386813 GQCNRBOMTCNHJH-UHFFFAOYSA-N 498.601 4.472 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccccc1)c1ccc(C)cc1 409387333 ALTWYUPPZNDAER-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccc(O)cc1 524731253 QGAGUGKEKAYNDN-HHHXNRCGSA-N 483.568 4.426 0 40 JIAB biogenic C[C@]12CCN(C(=O)c3cncc(-c4cncnc4)c3)[C@H]1CCCCC(=O)N2Cc1ccccc1 1848355843 ZYNSKSHVHHRBPR-IGKIAQTJSA-N 455.562 4.115 0 40 JIAB CN(C[C@@H](COc1ccccc1)OC(=O)c1ccc(Cl)cc1)C1=NS(=O)(=O)c2ccccc21 707736 BFJBVTRDFMBLND-FQEVSTJZSA-N 484.961 4.025 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)ccc1O 1106527 JZFOCMKLEOAJJJ-MFOYZWKCSA-N 466.437 4.485 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1Cl)Nc1ccccc1N1CCOCC1 1346503 FKNACVRWORRAEN-UHFFFAOYSA-N 480.981 4.036 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1376376 MMUMPBPQIKRLSW-AREMUKBSSA-N 483.503 4.254 0 40 JIAB CCN(CC)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 1439649 IJYBRKCVGGQZIJ-VWLOTQADSA-N 481.593 4.426 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 3280416 NXKXYPYYYIHDHS-CQSZACIVSA-N 490.050 4.176 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)cc1 3295343 QGXJSYGOJKLBFG-VXGBXAGGSA-N 455.609 4.476 0 40 JIAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 3393689 BPAUAOSYAHZOAY-UHFFFAOYSA-N 455.559 4.043 0 40 JIAB O=C1COc2ccc(C(=O)COC(=O)c3ccccc3OCc3ccccc3Cl)cc2N1 3468412 ILUJBMXFKUDJKS-UHFFFAOYSA-N 451.862 4.290 0 40 JIAB COc1ccc([C@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3614717 FURUFXYYTPGZFM-HHHXNRCGSA-N 485.540 4.329 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 8582581 SSZOIAVMSLBHAT-SANMLTNESA-N 498.587 4.361 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 8586219 CODJBMHVEMLILI-UHFFFAOYSA-N 456.575 4.135 0 40 JIAB O=C1NC(=O)[C@]2(Cc3ccccc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 8694606 NLMAFLBVOBFTMF-WQHXYCOISA-N 451.526 4.265 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 8831728 HYBNQGPQMMICLF-UHFFFAOYSA-N 469.010 4.380 0 40 JIAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9089958 ZKYGSPSZRQWGMK-ZGXDEKTJSA-N 458.901 4.495 0 40 JIAB COc1ccccc1Nc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12 9116916 YLNKKGWOTBDHFP-UHFFFAOYSA-N 451.533 4.232 0 40 JIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NCc1ccccc1Cl)c1ccc2c(c1)OCO2 9132456 FVOWYGFRPHLOKJ-CQSZACIVSA-N 455.923 4.124 0 40 JIAB COCCNC(=O)/C(=C/c1ccc(OC)c(OCc2ccccc2)c1)c1nc2ccccc2[nH]1 9156789 OCZTUQKWPCIIBP-LTGZKZEYSA-N 457.530 4.454 0 40 JIAB Cc1cc(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)c(C)n1[C@H]1CCS(=O)(=O)C1 9174215 LDGTWAXISGAVIA-AWEZNQCLSA-N 483.537 4.402 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O 9233688 IHDYBCHOAMVYLL-UFFVCSGVSA-N 499.585 4.416 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2C)cc1Br 9237771 MYFVVCUTTYLISZ-MOPGFXCFSA-N 488.411 4.372 0 40 JIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(C)cc2C)CC1 9320796 AYVFNYOGUWCUFQ-UHFFFAOYSA-N 458.605 4.206 0 40 JIAB CCCn1c(CCC(=O)Nc2cccc(C(C)=O)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9378155 GYKBEHGINBVZHY-UHFFFAOYSA-N 482.606 4.005 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)s1 9416297 WQNAGXHJNMAIBS-UHFFFAOYSA-N 462.560 4.012 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)Nc3ccc(Br)cn3)cn(C3CC3)c12 9423153 RRXDXROSZSCUMF-UHFFFAOYSA-N 450.239 4.033 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2sccc2C)cc1 9463045 SYZRRWJKMOPHJA-UHFFFAOYSA-N 496.614 4.387 0 40 JIAB Cc1n[nH]c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 9467600 JJECJLCUDQOEOH-UHFFFAOYSA-N 477.384 4.161 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(C(=O)Nc2ccccc2)CC1 9496144 BLQVIYDREWKWIR-UHFFFAOYSA-N 465.579 4.016 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9544921 DWOGLFMRQIZKAQ-DENIHFKCSA-N 498.674 4.149 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)cc2)cs1 9579901 ONVVTWHTBPAAIN-MUUNZHRXSA-N 498.608 4.398 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)c1 9596003 RNTHRFIBIWGXIK-QHCPKHFHSA-N 495.004 4.418 0 40 JIAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCO2 9601404 AYOSJEYEZDKTKL-XMMPIXPASA-N 480.586 4.403 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccc(Oc2ccccc2)c1 9642990 NPIWJUNMCKXNKZ-UHFFFAOYSA-N 459.546 4.404 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)nc(C)n1 9671690 UGRLBCLZYZPHMN-UHFFFAOYSA-N 488.573 4.210 0 40 JIAB Cc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)nc12 10218203 LUVLZHKCGZZQFC-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1ccccc1F 10282143 XTHMGOSPZHZERO-UHFFFAOYSA-N 464.628 4.218 0 40 JIAB COc1ccc(/C=C(/C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2)cc1 10287737 PIHODQDWIXQLKH-LHLOQNFPSA-N 476.598 4.077 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1Cl 11906479 BWLPIRMIBCYKTO-UHFFFAOYSA-N 457.939 4.137 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@@H](C)O4)on2)sc2c1CCCC2 11914764 DOTLLPYHQMCKNQ-CQSZACIVSA-N 481.574 4.234 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)c(OC)c2)SCC3)cc1 12140675 XJPAQABVDXCJHV-UHFFFAOYSA-N 483.615 4.191 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 12477349 IPAZSSDBZFCEOU-QHCPKHFHSA-N 490.539 4.070 0 40 JIAB COCCn1c(-c2cccc(Oc3ccccc3)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 12531830 YYDYZOXZTWRPCC-UHFFFAOYSA-N 468.513 4.040 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H](c1cccs1)N1CCCC1 12563072 BBQNGRZIFSMLLQ-XXBNENTESA-N 475.680 4.268 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12657607 ZRZMJLCBJYFXJX-UBSPVUBISA-N 472.578 4.440 0 40 JIAB biogenic COc1ccc2[nH]cc(CCNC(=O)COc3cc(C)cc4oc(=O)c5c(c34)CCCC5)c2c1 12890756 BNGPPNUJFXPFRJ-UHFFFAOYSA-N 460.530 4.208 0 40 JIAB biogenic CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1cc(-c3ccco3)nc3ccccc13)OCO2 13014317 LLOSGHTZOIVTRR-UHFFFAOYSA-N 458.426 4.222 0 40 JIAB Cc1ccc(N(C(=O)[C@H]2CSC(=O)C2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13086219 UFAUTDHGYCSMKW-AUSIDOKSSA-N 451.592 4.193 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 13097788 YLXQOYFUFGZBGS-RUZDIDTESA-N 482.506 4.405 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C 13141131 CRFJIOJDSBBHPQ-UHFFFAOYSA-N 455.536 4.086 0 40 JIAB O=C(CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)NCC(F)(F)F 13145788 QZYGGJMNGKVNCQ-UHFFFAOYSA-N 480.903 4.089 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 13148464 CVCZGJHKXWYMFQ-GASCZTMLSA-N 454.910 4.087 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)Cc3csc(-c4ccc(OC)c(OC)c4)n3)c2c1 13693506 CRGGMARYMDLSLH-UHFFFAOYSA-N 451.548 4.219 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 13770738 NUPSAUAXFWWNEM-XUJYPJAKSA-N 494.547 4.098 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 13898225 ZBDPNKNIOROQQS-LJQANCHMSA-N 479.602 4.433 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Br)o1)NC(=O)Nc1ccccc1F 14095594 QAFRLCGROKKRBI-UHFFFAOYSA-N 451.277 4.079 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 14137490 KFNZDLRFWRVSOK-UHFFFAOYSA-N 463.559 4.281 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cccc2ccccc12 15238314 QYDXQXUKOSBYIL-GIGWZHCTSA-N 466.537 4.270 0 40 JIAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)ccc23)cc1 16032594 QNTYLYQFGRWIJX-NGOKVRLYSA-N 477.557 4.309 0 40 JIAB biogenic COc1ccccc1Oc1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2Br)cc1 16303646 JOIWGWJKQIBBFA-UHFFFAOYSA-N 477.336 4.150 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1Cl 16692744 RHXIVZMWWMZAJZ-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB Cc1cc(NC(=O)[C@@H](Sc2nnc([C@H]3COc4ccccc4O3)n2C)c2ccccc2)no1 16801600 GJUHOQSNOCCDKW-QUCCMNQESA-N 463.519 4.096 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902824 JSKYVVYVVDLZGE-WIYYLYMNSA-N 475.520 4.144 0 40 JIAB Cc1cc(C(=O)O[C@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)c(C)n1C(C)C 16911126 VCNRHJSKQNOHLU-CQSZACIVSA-N 451.445 4.235 0 40 JIAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1 17959993 CHWQHTSFIVFQCL-OAQYLSRUSA-N 483.659 4.319 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCc2ccccc2C1 19499553 PWDNPHSTKGXZJT-DEOSSOPVSA-N 456.594 4.424 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(OC)cc1 19932079 WLQMFBCRNOZDLY-KRWDZBQOSA-N 478.920 4.401 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 19934276 NQAGANIFYXEBJE-HSZRJFAPSA-N 498.601 4.175 0 40 JIAB CCCCc1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935454 ZEUNGBMVTOFFND-UHFFFAOYSA-N 450.988 4.485 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 20014165 FGIQXYNLCKYZLM-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C2CCCCC2)cc1 20015523 DXRDXCXCPKTBPL-UHFFFAOYSA-N 470.513 4.465 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c1 20492581 MSKSOXNDZUFQMO-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1 22271339 NSAQTTRJCSRQHS-HSZRJFAPSA-N 452.576 4.230 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)Cc2ccc(F)cc2)cc1 22535906 DEFNBHVAHWELRH-SFHVURJKSA-N 458.530 4.342 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccccc3F)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 23128246 MLKXGIBIUKCONN-SFHVURJKSA-N 478.549 4.466 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)N2CCCCC2)cc1 27668480 UHINFVVTMYHHNI-HSZRJFAPSA-N 455.986 4.432 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCN(Cc2cn3ccccc3n2)CC1 32905438 UTKPOAYZPJSBED-UHFFFAOYSA-N 458.949 4.177 0 40 JIAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccccc1Cl 33326657 KTCLDUMKBKDUDV-KRWDZBQOSA-N 459.973 4.034 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313440 SWWNABMULPQJBQ-VWLOTQADSA-N 455.514 4.037 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39757451 WRRWDCFEDPPKRA-GOSISDBHSA-N 473.976 4.239 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N(Cc1ccco1)Cc1cccs1 39995471 WNIUQDQIWQNCST-MRXNPFEDSA-N 450.607 4.032 0 40 JIAB CCOc1ccc(C(=O)N(C)CCN(C)C(=O)c2ccc(OCC)c(OCC)c2)cc1OCC 40152036 VIJAIRUZWQPBSI-UHFFFAOYSA-N 472.582 4.126 0 40 JIAB COc1ccc(NC(=O)CSCc2c(C)noc2C)cc1OCc1cn2ccccc2n1 40152491 OYADMTZCKOVOKG-UHFFFAOYSA-N 452.536 4.399 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cnoc3C)cc2)cc1OCc1cccnc1 40153077 ABCDDZBEHJUYBO-UHFFFAOYSA-N 458.474 4.470 0 40 JIAB Cc1cc2nc(CSc3ccccc3NC(=O)Nc3ccc4c(c3)OCO4)cc(=O)n2o1 41089699 QEBFTVPJLFPGLB-UHFFFAOYSA-N 450.476 4.261 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 45870007 PVKIJLMUCMNBIP-UHFFFAOYSA-N 455.561 4.037 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4)c3N)c(C)o2)cc1 57511855 VJFNVQSDCIMNFD-UHFFFAOYSA-N 452.902 4.176 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4cccnc4)cc23)cc1OC 57721052 YOYQHRIKLQJGOT-UHFFFAOYSA-N 467.529 4.083 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCCC1=CCCCC1 67289221 SCPWXMPDHDISRI-UHFFFAOYSA-N 483.366 4.335 0 40 JIAB CCC[C@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 68837126 HKBSALWKHQFDBO-MHZLTWQESA-N 491.680 4.354 0 40 JIAB COc1ccc(C2(CNC(=O)Cn3ccc4ccc(Br)cc43)CCOCC2)cc1 72325032 VISSEGFLXWOFPM-UHFFFAOYSA-N 457.368 4.277 0 40 JIAB biogenic COc1ccc(CNC(=O)[C@@H]2CCC[C@@H](NCc3ccc(C(F)(F)F)cc3)CN(C)C(=O)C2)cc1 96113449 IYXZFQDWGWNTKQ-IFMALSPDSA-N 491.554 4.137 0 40 JIAB biogenic,in-vitro CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(Cc4ccc(Cl)cc4Cl)CC3)C2=O)cc1 100129814 MYHYPMYNKTZYJF-JOCHJYFZSA-N 476.404 4.232 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)sc2c1 101420691 NISPBPSKPMKCEF-LATRNWQMSA-N 459.527 4.259 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@H]1c1ccc(OCC)cc1 103828384 OJHKFOFCVBZLQE-QHCPKHFHSA-N 483.590 4.303 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222853749 UECUQBNVQZPVFP-QGZVFWFLSA-N 483.996 4.048 0 40 JIAB COc1ccc(N(CC(=O)NCC2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 223521356 GTCCATDYHXAFMD-UHFFFAOYSA-N 450.988 4.240 0 40 JIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(S(C)(=O)=O)cc1 223867838 CBYSRRKSFOYQIV-OAHLLOKOSA-N 493.006 4.035 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1 223946448 SCFRZJOPLHKGCX-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224016663 SOUPZXFRMRNMKT-HNNXBMFYSA-N 473.422 4.296 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224025709 YOKDYWDWAPOTTK-ZEQRLZLVSA-N 484.537 4.476 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1cccc(Cl)c1 224067224 LJBXGKRWXORQJC-UHFFFAOYSA-N 472.994 4.253 0 40 JIAB CCCSc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 224250662 CMEJEOZCIKPMHG-UHFFFAOYSA-N 482.575 4.244 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccc(F)cc2)cc1 224744693 MHIREYGCUQQPPL-UHFFFAOYSA-N 496.604 4.194 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 225208092 AXQAFIDDGQYMCG-LOSJGSFVSA-N 484.585 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 225219297 ZJSLSPIIGBQPIB-MBSDFSHPSA-N 458.624 4.410 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225517580 DJTXIZPUDCBKFP-YKSBVNFPSA-N 477.605 4.093 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(OC)c(C)c1 225707650 ZPCNDYLCNPBUFR-JOCHJYFZSA-N 479.042 4.466 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225742688 KVTPUAZVLJMKJE-QGZVFWFLSA-N 495.626 4.440 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)c(C)c1 225832085 JHPQSGOTKJBZCU-RPWUZVMVSA-N 472.651 4.246 0 40 JIAB S=C(Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)NC1CCCCCC1 226010841 ABRSRZQDAHKULC-UHFFFAOYSA-N 470.653 4.368 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2cccc3cccnc23)C1 257259079 KWTITHZNCBROID-JOCHJYFZSA-N 453.590 4.035 0 40 JIAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCC3(CC2)C[C@H](Oc2ccccc2)CO3)CC1 257293311 QOYSTTLPRXUQIE-DEOSSOPVSA-N 466.597 4.309 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccc(F)cc3)CC(=O)O)CC[C@@H]2O)c1 257321639 WCMXMMYWKAEIAV-YNJKOYDBSA-N 486.584 4.100 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(I)cc1 408580096 QAFHKPBYQYPYLZ-UHFFFAOYSA-N 499.157 4.003 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)Cc2ccc(OC)cc2)cc1NC(=O)c1ccccc1 408585363 FQQJBCINZQCFEY-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1 408628273 VTOVMJZRQFPEEN-UHFFFAOYSA-N 470.934 4.331 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]12 408668511 VATSFHSHQAJKOK-NAYASGRBSA-N 498.457 4.203 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 409168416 MFYXTNAVDHBVKQ-OAHLLOKOSA-N 464.440 4.029 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1cccc(C(F)(F)F)c1 409192491 XWWDSMWNXWPAOD-VAWYXSNFSA-N 450.438 4.429 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1OC 409238922 OLSNHSHEAVAZQS-LZYBPNLTSA-N 450.875 4.171 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409339957 NMLDHFVAZFPIMT-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc(C)c1C 409385467 MDGSQXCQTPSVTE-UHFFFAOYSA-N 464.544 4.109 0 40 JIAB Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)oc2ccccc12 643556980 PJWGJAHDVNHZSZ-NDEPHWFRSA-N 476.573 4.216 0 40 JIAB CCOc1cccc2c1OCCCCCNC(=O)CN(C1CCN(Cc3ccccc3)CC1)C2 643574763 PBTAQYJIQVKAQW-UHFFFAOYSA-N 465.638 4.231 0 40 JIAB Cc1cc(C[C@@H]2COCCN(CCO)C2)cnc1Nc1ncc(-c2ccc(Cl)cc2)s1 2037853965 BANNPPQBNZOGLV-SFHVURJKSA-N 459.015 4.394 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc2c1 911897 RJAUDUPXEJGJCK-AREMUKBSSA-N 496.546 4.253 0 40 JIAB Cc1cc(C)c2cc(CN(C3CCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 914578 FLKJLBKBVKEBHD-UHFFFAOYSA-N 468.575 4.050 0 40 JIAB Cc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)cc1 1363330 XJLYMSMWOWFVTD-INIZCTEOSA-N 462.369 4.376 0 40 JIAB O=C1C=C(N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)cc1 1441542 INHZOKUYNNYFPY-UHFFFAOYSA-N 456.517 4.231 0 40 JIAB C[C@@H]1N=C(SCC(=O)c2ccc(F)cc2)N2[C@H](C)N=C(SCC(=O)c3ccc(F)cc3)N12 1569272 HXFZSFMBKDNSMW-ZIAGYGMSSA-N 474.558 4.447 0 40 JIAB Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)CSc1nc2ccccc2o1 2259616 KMQPCTDDWBEODE-UHFFFAOYSA-N 470.554 4.459 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)cc2N1 2656960 VUDAGXHYIKEAJT-UHFFFAOYSA-N 462.556 4.226 0 40 JIAB aggregator Cc1cc(C(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(C)n1Cc1ccco1 2657442 FYQJQNWTJJIBGE-HSZRJFAPSA-N 476.529 4.183 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccccc2)cc1 3260008 VAWPFLWREJQYMW-UHFFFAOYSA-N 499.972 4.068 0 40 JIAB COc1ccc(C(SC[C@@H](N)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 5941592 SQSXVIUUCXLCSR-HSZRJFAPSA-N 453.560 4.149 0 40 JIAB CCc1cccc(C)c1NC(=O)C[C@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1c(C)cccc1CC 6148571 BTJCKHQFGGYNHD-VXKWHMMOSA-N 470.635 4.446 0 40 JIAB CCc1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8431559 MIONKLYTTFVJFE-HSZRJFAPSA-N 472.585 4.150 0 40 JIAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1 8916711 SJKHUHJFGMZWKX-UHFFFAOYSA-N 467.881 4.266 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cc(C2CC2)nc2ccccc12 8987119 CKCWLHDFWOJMON-UHFFFAOYSA-N 471.966 4.039 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9075991 ZYGOTKFLKXJDRS-NAVOZUGXSA-N 485.927 4.110 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094896 SVMHAWOMXSMBEI-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB Cc1nc(COc2ccc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc2)cs1 9156458 GUTVLOPVUGHUDA-UHFFFAOYSA-N 498.564 4.171 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc(OCC)c1OCC 9245300 FMLNELNIBOCFAL-UHFFFAOYSA-N 464.584 4.166 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)c1 9447912 UDTSULBNBORPMQ-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O 9462064 BKTSKIXDGYRHCJ-MRXNPFEDSA-N 462.152 4.467 0 40 JIAB Cn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 9819957 LMACVTQROKTTMV-UHFFFAOYSA-N 463.708 4.230 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)c(F)c1 9882132 BHVKMPJPAWNLPL-UHFFFAOYSA-N 472.520 4.217 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9983565 UCEUKJPOADNDPE-RYUDHWBXSA-N 493.919 4.430 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 10021867 ZJSXEIGVFPVYCL-UHFFFAOYSA-N 450.560 4.109 0 40 JIAB CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(OC)cc3)=NN12 10214323 HPVSFMWEZDKYOJ-NRFANRHFSA-N 451.523 4.196 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 10446842 LDPUCCCIVAHMRL-UHFFFAOYSA-N 492.903 4.249 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)COc1ccc(Br)cc1Br 11082980 ADLOFEXHHVTGQS-UHFFFAOYSA-N 493.199 4.494 0 40 JIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1ccc(N2CCCC2=O)c(Cl)c1 11419055 JTCUGNJFSYJUAF-IBGZPJMESA-N 460.937 4.213 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1C[C@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1 11430999 FDDMPOQWYGMXGY-QGZVFWFLSA-N 469.533 4.197 0 40 JIAB CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3ccc(S(C)(=O)=O)cc3)sc2c1 12342332 ISUKCYJPZBVEQK-UHFFFAOYSA-N 475.636 4.087 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCC2)C1=C(c2ccccc2)SCCO1 12391951 RAYDDKUFWBZWSF-MRXNPFEDSA-N 470.616 4.216 0 40 JIAB COCCn1c(SCc2c(F)cccc2Cl)nc2cc(C(=O)NC(C)C)ccc2c1=O 12415116 MPSVTXORPGUGIA-UHFFFAOYSA-N 463.962 4.266 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1cccnc1 12488797 JWQYEXKWCQPCKH-HSZRJFAPSA-N 478.618 4.261 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1cccc(OCc2c(C)noc2C)c1 12695006 BENVYBGFHFNXBS-UHFFFAOYSA-N 466.925 4.423 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc2c1 12710987 WPAHGFIPDJSEDH-MZNJEOGPSA-N 460.557 4.086 0 40 JIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1 12754657 DPFWXEDIYVCRFS-UHFFFAOYSA-N 469.529 4.222 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc2)c1 12789833 TVYAIGNPUSRWBQ-DEOSSOPVSA-N 481.980 4.399 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)NCCc1ccc(Br)s1 12868631 MFIWZJZFORYPCC-MRXNPFEDSA-N 488.245 4.386 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)C[C@@H](NC(C)=O)c1ccccc1 12881165 NHUAPCQDDYGCKT-HXUWFJFHSA-N 450.366 4.438 0 40 JIAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cc2c1 12990232 MDNCQGJCMFVOPO-UHFFFAOYSA-N 477.508 4.017 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 13040871 KJFBYUJCGFNDEN-SFHVURJKSA-N 466.559 4.164 0 40 JIAB COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1 13123247 RJBCZQQZWFPJEV-RPWUZVMVSA-N 452.514 4.072 0 40 JIAB CC(=O)Nc1ccc([C@@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13132966 RKIMNICENZQKNX-RUZDIDTESA-N 495.535 4.435 0 40 JIAB CCC(C)(C)NC(=O)CN(Cc1ccccc1Cl)C(=O)CCC(=O)Nc1cc(C)ccn1 13150905 LJEUKAMETYDBNG-UHFFFAOYSA-N 458.990 4.096 0 40 JIAB O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(C(=O)O)cc2)cc1 13194609 FRXOZYYPFUPANX-JOCHJYFZSA-N 491.883 4.448 0 40 JIAB O=C(OC[C@@H]1[C@H](COC(=O)c2cccnc2Cl)C1(Cl)Cl)c1cccnc1Cl 13302668 ILWHVXKBHPANOU-TXEJJXNPSA-N 450.105 4.217 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Br)cc3)n(CCc3c[nH]c4ccccc34)cc2n(C)c1=O 13495580 OTBNBWCVZFNMHI-UHFFFAOYSA-N 477.362 4.192 0 40 JIAB CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584485 MEUINBBOOUNKDJ-UHFFFAOYSA-N 453.383 4.239 0 40 JIAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13669135 WQRGOUQMLULGFW-UHFFFAOYSA-N 480.586 4.187 0 40 JIAB O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 14200777 IVEVOCGTGKFGSI-UHFFFAOYSA-N 470.554 4.459 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 14937684 QGSSKICDAKNKGG-UHFFFAOYSA-N 459.333 4.019 0 40 JIAB CN(Cc1nc2ccccc2s1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 15517362 VXQAIOCMUMJLHT-AREMUKBSSA-N 456.571 4.376 0 40 JIAB CC(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 15880254 CYOYWSDCOPFJQV-UHFFFAOYSA-N 455.605 4.136 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 15998862 QHTKIEIVQINSJF-YSFYHYPLSA-N 489.325 4.440 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 16046429 NPTHJKOAFPCGDD-HSZRJFAPSA-N 472.383 4.043 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1 17245466 KVOFZJBMERZXMU-INIZCTEOSA-N 471.604 4.492 0 40 JIAB COc1ccccc1Nc1nc(N)nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19899188 DCDBEDOJQWOFDO-UHFFFAOYSA-N 481.604 4.113 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cc(Br)ccc1Cl 19929089 RYTZDYORMAOJCB-UHFFFAOYSA-N 468.804 4.062 0 40 JIAB CCc1cc([C@@H](c2cccc(OC)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 20218765 OLGKVPDVZOHNQP-RUZDIDTESA-N 479.646 4.271 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 20450503 JKBKGZIGMHNDCU-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20451801 WFJFFWRIZSZKGU-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20638289 BIVUGAFRILASDW-VXKWHMMOSA-N 451.523 4.056 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20734197 ZUMMFFZWKLPTSP-SFHVURJKSA-N 483.288 4.292 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(F)cc1 21029405 ZSSNOZHMTYGBQC-UHFFFAOYSA-N 485.364 4.275 0 40 JIAB CC[C@@H](C(=O)Nc1cc(C)on1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22925257 VKYGGHLBRUDAHV-QFIPXVFZSA-N 454.521 4.386 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)[C@@H]1CCCCN1C(=O)c1cccs1 24861297 XSBLRNRMSGRAKR-HNNXBMFYSA-N 454.379 4.147 0 40 JIAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1ccccc1 27663671 LEKIUKCKRHDBFP-FQEVSTJZSA-N 464.319 4.445 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2csc(COc3ccc(F)cc3)n2)CC1 29550210 GZMPPAXPCXBTIP-UHFFFAOYSA-N 483.521 4.081 0 40 JIAB CCC(CC)c1nnc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)s1 30647225 WBGMHAKSUKYHOC-UHFFFAOYSA-N 450.611 4.485 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(OC)c(OC)c3)cc2)cc1 30862642 WDNDEFXWPDEXTH-UHFFFAOYSA-N 488.587 4.244 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3)N(c3ccc(Br)cc3F)[C@@H]2C1 32639907 LIBGYNWTQQKIKG-NVXWUHKLSA-N 473.364 4.002 0 40 JIAB O=C(c1ccc(Cl)cc1O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 32738032 BRNWHNFVQWDLLN-UHFFFAOYSA-N 487.006 4.030 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)cc1 33068193 LHMYWCXHABNRPS-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB COc1cccc(/C=C2\SC(=O)N(CNc3ccc(I)cc3)C2=O)c1 33402894 JDNHMQDDBVWBSX-YBEGLDIGSA-N 466.300 4.406 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)COc4ccc(C(C)(C)C)cc4)s3)cc(=O)n2o1 35429461 PDQMDNHXLZFANK-UHFFFAOYSA-N 485.591 4.055 0 40 JIAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cccc(Cl)c5)CC4)nc3s2)cc1 41077527 SNKXBPSSJGZSGM-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 44902371 LZSXIKIUYOOKMU-NLFFAJNJSA-N 466.603 4.454 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3ccccc3Cl)c(=O)c21 64817296 QHARZJOTFGYEOW-UHFFFAOYSA-N 482.009 4.032 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 64985952 CVOVFYLDEPVWBY-YADARESESA-N 450.560 4.137 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(C(C)C)cc4)ccn3n2)cc1 67261171 CLEAVOSNYBKSKP-UHFFFAOYSA-N 458.562 4.392 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2ccccc21 84311390 FTEPBJCJXSOROF-WOJBJXKFSA-N 472.541 4.137 0 40 JIAB Cc1cc(O)cc2c1[C@H]1O[C@@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2 100088142 MDUGEFRGUDVHQH-VPUSJEBWSA-N 460.482 4.458 0 40 JIAB in-vitro CCOc1ccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 100333718 JXOQCTKJDHUYRE-YVHKJVDXSA-N 462.999 4.239 0 40 JIAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(Cl)cc(Cl)c21 100823859 CYWAQZCWTLBDLP-QOCHGBHMSA-N 470.403 4.072 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)cc1 102833894 RVZGRXLNSUSXAK-XCGOXOSTSA-N 491.617 4.322 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(C)cc1 222610591 HUBVZTSKTOPHJG-HSZRJFAPSA-N 458.624 4.378 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1 223417620 KMETZFFAWYHWGZ-UHFFFAOYSA-N 488.606 4.064 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)c1ccccc1F 223530873 JSDSEPBVLQQTHP-UHFFFAOYSA-N 496.604 4.270 0 40 JIAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)ccc1Cl 224128047 MPRQIVYGKUMEGQ-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(SC(C)C)s3)cc2)cc1 224477131 FPICKCDAVNJBMR-UHFFFAOYSA-N 462.622 4.424 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c2ccccc2O1 224713617 FVJJRPZOICDZIE-DYESRHJHSA-N 460.596 4.049 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c(C)c1 224778308 HYBXJGSCIFMEBZ-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OC)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825550 HEZNNOMWXNAAHB-UHFFFAOYSA-N 496.585 4.253 0 40 JIAB CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1 225256274 IEAZCALZHGPAQA-YADHBBJMSA-N 469.998 4.318 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1Cl 225257111 OXVKVIVQMBFUHC-LEWJYISDSA-N 455.971 4.134 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1 225385947 RCLRTXQEGISHQY-BWAHOGKJSA-N 459.615 4.392 0 40 JIAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225744773 XQHCLRPKQXEOSP-UHFFFAOYSA-N 482.627 4.421 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1 225811258 UPNUBWNZAFHNEI-UHFFFAOYSA-N 480.612 4.396 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3csc(C)n3)c2)CC1 226048191 JYGVPRIFVLIFJO-UHFFFAOYSA-N 489.594 4.306 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257205657 BAARUJGVKWPRMZ-JTSKRJEESA-N 494.485 4.003 0 40 JIAB CC1(C(=O)N2CCC3(CC2)CO[C@@H](Cc2ccccc2Cl)C3)CCN(c2ncccn2)CC1 257309287 UAIHJRMKUDGPIQ-NRFANRHFSA-N 469.029 4.377 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1C 408556425 IKTCPHBDJUJUPB-UHFFFAOYSA-N 481.412 4.196 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408582899 FTSCTCGSSRGISD-KRWDZBQOSA-N 465.015 4.077 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(Cl)cc2C)cc1 408605583 JODNVVKIJAVBCO-UHFFFAOYSA-N 483.977 4.137 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1Cl 408640559 JHYOSYKIFAQJDL-YSWUJHBYSA-N 492.959 4.142 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408670230 WYCSIBWZUDJKHT-IAGOWNOFSA-N 473.312 4.245 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409056374 QXUQATNOTZHOCD-ATQAMDNPSA-O 476.984 4.488 0 40 JIAB Cc1ccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4cccc(C)c4)C3=O)cc2)cc1 409099897 RFAAONGAASXANY-BUVRLJJBSA-N 455.514 4.414 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2Cl)n1N 409172341 CPCXSLPADPCUNX-UHFFFAOYSA-N 466.792 4.422 0 40 JIAB CCn1cnc2cc(C(=O)N3CCN(C(C)C)CCCN(C(C)=O)c4cc(F)ccc4C3)ccc21 643557938 ASIHGBVLIWTAJO-UHFFFAOYSA-N 479.600 4.305 0 40 JIAB COc1cc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)C(C)C)cc2c1OCO2 643583953 PYFYTFUHESSKJD-UHFFFAOYSA-N 495.620 4.397 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3nccnc3N)CC2)C(=O)N1 2037949665 NBOQGGZEUBYCOL-QFIPXVFZSA-N 493.652 4.008 0 40 JIAB Cc1nc(CN2CCC[C@@]3(CCCN(S(=O)(=O)c4ccc5ncsc5c4)C3)C2)cs1 2056224521 UHIPBSOKEBCBBA-OAQYLSRUSA-N 462.666 4.128 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2-c2ccncc2)cc1 872667 AQZOQSPIQILLGP-UHFFFAOYSA-N 459.531 4.271 0 40 JIAB Cc1ccc(-n2c(=O)c3c(n4c(SCC(N)=O)nnc24)-c2ccccc2CC32CCCCC2)cc1 986056 RZNRQSKFUVQLHR-UHFFFAOYSA-N 485.613 4.191 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc(/C=C4/SC(=O)NC4=O)o3)cc2)cc1 1411712 JBFQMUFBSQXBDA-UDWIEESQSA-N 462.483 4.374 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2Cc2ccccc2)cc1Cl 2618851 MSFWECGMJDIMKA-HNNXBMFYSA-N 460.003 4.342 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)c2cccnc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653911 ZXZJSISMFLWCJX-UHFFFAOYSA-N 492.534 4.447 0 40 JIAB CCCCn1nc(C(=O)N(C)Cc2cc(Br)ccc2OC)c2ccccc2c1=O 8719056 IFJAIKFYBYNFRG-UHFFFAOYSA-N 458.356 4.240 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(S(=O)(=O)N2CCCC2)c1 8726277 ORIIQPNAUGYFCP-UHFFFAOYSA-N 467.513 4.342 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2)cc1 8734986 IBIDNLRWSPRVPV-UHFFFAOYSA-N 463.559 4.500 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc2c(c1)OCO2 8777503 CJUIUJHXBVGDRW-INIZCTEOSA-N 459.531 4.028 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)c(F)c1 8810259 BRVYWTZQKUVDCP-UHFFFAOYSA-N 462.886 4.319 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3nc(SC(C)C)ncc3Cl)cc2)c1C 8845868 DNCLMKNQIOBAIG-UHFFFAOYSA-N 481.987 4.288 0 40 JIAB C[C@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8900423 WNNDZECKNITCLP-INIZCTEOSA-N 485.635 4.082 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 9058847 XDHHNXATEBSGJO-GXYVPTEVSA-N 457.958 4.086 0 40 JIAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(Oc2ccccc2)c1 9119325 VIIAQQYJFHUSMC-UHFFFAOYSA-N 451.548 4.314 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@H]1c1nc2ccccc2s1 9253783 UXURCERKBRBWQG-NRFANRHFSA-N 465.600 4.482 0 40 JIAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)c(OC)c1 9291807 USBVXALOFJWQOH-JWQCQUIFSA-N 453.502 4.211 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(F)cc2)s1)Nc1ccc(Br)cc1 9369114 XGYHLUIKWIPZRS-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3N2)cc1OC 9410611 SSDLHDGRGKBIEW-WBMJQRKESA-N 451.405 4.109 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2c1CCCC2 9599729 NBCQDDJARVCAGB-UHFFFAOYSA-N 489.663 4.192 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)C(=O)NC[C@@H]1CCCO1 9782729 SZOUWEUGHWVPLO-AEFFLSMTSA-N 472.998 4.276 0 40 JIAB O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9783228 QIOUZWMYJWXLLD-UHFFFAOYSA-N 498.532 4.389 0 40 JIAB COc1ccc2nc(NS(=O)(=O)c3ccccc3)c(Nc3cc(C)ccc3OC)nc2c1 9858031 NLWYDBOYJPJSCQ-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB Cc1sc2nc([C@H](C)OC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)[nH]c(=O)c2c1C 9884331 GXXLKAHNYMFBPU-AWEZNQCLSA-N 472.526 4.219 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)cc1 9973962 BTOKVEMFQKLHQK-XMMPIXPASA-N 478.614 4.325 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 10032359 XLIISKDBFPCMDW-SQHAQQRYSA-N 491.975 4.107 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1NS(C)(=O)=O 10369858 BILYGIMBELFSTG-QGZVFWFLSA-N 451.548 4.110 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 11597415 LQHQJLLKENLLDY-ZDUSSCGKSA-N 495.757 4.036 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2cccc(Br)c2)c(Br)c1 12535946 XABGTHLODVHQRX-UHFFFAOYSA-N 463.147 4.189 0 40 JIAB COc1ccc(CCCN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1OC 12557037 FOFZCKCESDHMJR-UHFFFAOYSA-N 468.575 4.209 0 40 JIAB CCCn1c(/C(Cl)=C/c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12559441 UOZHSQRTQFLZQK-RGEXLXHISA-N 463.962 4.343 0 40 JIAB COC[C@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12758542 JHUUDJBDHPZZMF-AWEZNQCLSA-N 475.661 4.037 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)N2CCCCC2)cc1 13073298 JELMLJTYFHYRSF-RPBOFIJWSA-N 451.611 4.101 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3-c3ccccc3)c2)C[C@H](C)O1 13164432 MZEWSTMTYVWGCM-OALUTQOASA-N 451.544 4.371 0 40 JIAB Oc1ccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1 13504787 UGZBWYOWQMYZRK-DEOSSOPVSA-N 478.959 4.131 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cccc(O)c4)cc3s2)cc1 13688207 JYXOOPFELNGTEF-UHFFFAOYSA-N 455.517 4.064 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 14141745 OJDYHRDCUVBNHL-UHFFFAOYSA-N 453.586 4.356 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 14155640 LTKRKYVOWGODGK-UHFFFAOYSA-N 451.548 4.188 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1 14270979 VFKWOKNSIURKQC-LFYBBSHMSA-N 461.522 4.403 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 14492705 AXABZUCEBGFPLD-OKILXGFUSA-N 457.379 4.352 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)cc1 14698456 YMBHKBOLUANAEY-MRXNPFEDSA-N 459.495 4.032 0 40 JIAB COc1cc(C[C@@H]2CC(CNCCCc3c(C)[nH]c4ccccc34)=NO2)c(OC)c2c1OCO2 15082621 FWQGIXSNTZTUJI-LJQANCHMSA-N 465.550 4.132 0 40 JIAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)c4ccc(Br)cc4)cc3)cc(=O)n12 15772063 WMJFNVJBPBBHNE-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1 16309704 CKUYJVZXMSJEOP-QHCPKHFHSA-N 466.607 4.493 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1 16840373 AKMBWCLREFOGHL-UHFFFAOYSA-N 490.491 4.137 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1 16915348 YVRONYDIPUIRIL-UHFFFAOYSA-N 464.572 4.278 0 40 JIAB Cc1cc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)ccc1F 17011177 GZRUADBJWXAWHJ-UHFFFAOYSA-N 450.948 4.080 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1 19522940 CXPJJFMAQMDLNI-RUZDIDTESA-N 485.636 4.134 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20011016 SYLYDFVEFOAJFX-KRWDZBQOSA-N 478.586 4.044 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(C)c1 20022760 YAEPCBAUYWPDKI-UHFFFAOYSA-N 462.465 4.201 0 40 JIAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1Br 20105921 YUKUWJXUDXQYTF-IBGZPJMESA-N 479.440 4.371 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1 20802280 CHQSZRSQNSFORE-DNQXCXABSA-N 479.577 4.223 0 40 JIAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1nc(-c2ccc(Cl)s2)cs1 21353735 DQRBYHGABYRESX-UHFFFAOYSA-N 470.981 4.099 0 40 JIAB COc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)c3)n2)cc1 21792311 GAANBSMRDBBPER-LJQANCHMSA-N 454.486 4.404 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 22230985 WKMWNYOZHDYWAV-UHFFFAOYSA-N 458.967 4.001 0 40 JIAB COCCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 22278191 WXKHSHWRXSLKNU-UHFFFAOYSA-N 478.920 4.015 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 22430334 AOMNDZGDOYEKJS-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 22921639 HHKUZABLKZZXPL-OAQYLSRUSA-N 491.035 4.190 0 40 JIAB Cc1ccc(C)c(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 22987655 AODGGDSOXWPYTI-HXUWFJFHSA-N 465.619 4.099 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4s3)ccc21 24385551 KDFUCEWPNSQVSX-HXUWFJFHSA-N 455.605 4.376 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@H]1c1ccc(F)cc1 25541281 RANFWEPYJRWPNM-UWJYYQICSA-N 450.963 4.244 0 40 JIAB O=C(c1ccc(Br)o1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27743381 MXMMHXUVHOGJNC-LBPRGKRZSA-N 467.168 4.178 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 29822030 SPHXGSKBLFVFFZ-DEOSSOPVSA-N 497.477 4.219 0 40 JIAB Cc1ccccc1N1CCN(C(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)CC1 32579019 GZQPWDSWWOVFGA-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1F 33014376 OPCWCJGGCLNHPI-UHFFFAOYSA-N 451.527 4.464 0 40 JIAB COc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 33937241 AATGKHJOJIFPHB-ILBGXUMGSA-N 494.640 4.234 0 40 JIAB O=C1/C(=C/NC2CCN(Cc3ccccc3)CC2)c2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2 36380554 RCWHGHOESWPAOK-YZSQISJMSA-N 495.579 4.193 0 40 JIAB CC[C@H](Sc1nnc2c(=O)n(-c3ccccc3OC)ccn12)C(=O)Nc1ccc(C)c(Cl)c1 46047058 RKVRBKPQJNMGHR-IBGZPJMESA-N 483.981 4.360 0 40 JIAB CCn1c([C@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)nc2ccccc21 58342207 YJERGXFPCLBVEJ-ROUUACIJSA-N 454.596 4.110 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(Cl)cc3C)Oc3ccccc32)cc1 64986293 TZQLGSOUQMRLGH-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 67291058 SMRDLKGJYIQVID-UHFFFAOYSA-N 459.527 4.213 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291570 UHNPETDDEPISNF-GOSISDBHSA-N 480.609 4.109 0 40 JIAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)cc5)nc-4c3c2)c(OC)c1 101282033 AYVOTDCKTUHYRN-UHFFFAOYSA-N 468.513 4.074 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(F)cc3)C2=O)cc1 102842236 MKVKUCLVLAUIQG-FDFHNCONSA-N 480.879 4.317 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)c(OCC)c2)C1=O 205693501 KYOMRXSAHAXNGV-FYJGNVAPSA-N 498.557 4.011 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)N1CCCCC1 205787817 DFWMILRBKXUOLG-KGENOOAVSA-N 454.523 4.454 0 40 JIAB C[C@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222659372 XBWHZCFRDICKJU-KRWDZBQOSA-N 486.977 4.184 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cc(Cl)cc(Cl)c1 222996622 FDHXLSJAHCWZAG-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1CCN1CCOCC1 223156042 GJEYWIOEBDGIIH-DHIUTWEWSA-N 466.632 4.131 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccco1 223367619 PMCKVOPKZJBMNH-XZOQPEGZSA-N 458.543 4.425 0 40 JIAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223460215 SDDMDESWCKEUFK-SANMLTNESA-N 464.537 4.292 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 223477644 HHTMRZNACLSFQF-UHFFFAOYSA-N 464.572 4.348 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223491511 QTBUKZSQHJSFDH-XNMGPUDCSA-N 460.549 4.434 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 224271903 XMTRFEKERWONCA-VWLOTQADSA-N 468.594 4.257 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 224330900 DYRDJMCUQMGEPQ-XMMPIXPASA-N 478.564 4.379 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1 224705371 JWJFEDYOHIAGAC-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1 225207883 QHXMUIWVSJITAR-FTJBHMTQSA-N 498.612 4.338 0 40 JIAB Cc1ccc(CN(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 225276900 KYRAYCKKMUYBND-UHFFFAOYSA-N 470.978 4.280 0 40 JIAB COC(=O)c1cc(I)c(OCc2cccc(Br)c2)c(OC)c1 226326369 BCPGDNGLSUGGNQ-UHFFFAOYSA-N 477.092 4.428 0 40 JIAB Cc1cc(C)n(-c2ccc(C(=O)N3CCCC[C@@H]3c3nc(N)ncc3-c3ccc(F)cc3)cn2)n1 257237355 HGBWCCMIBRLNJB-JOCHJYFZSA-N 471.540 4.430 0 40 JIAB Cc1nn(C)c(C)c1-c1ccc(C(=O)N2CCC3(CC2)CO[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)cc1 257321767 WDDVZZBGSNODFS-VYKTZEHYSA-N 495.664 4.424 0 40 JIAB Cc1n[nH]c(C)c1NC(=O)CN1CCC2(CC1)C[C@H](Cc1ccccc1)N(Cc1ccccc1)C2=O 257334675 YGYBEKAFUGTFIH-VWLOTQADSA-N 485.632 4.091 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1Cl 408558082 IKTMOQMAFNPSHH-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408612765 YQGUIWOOVZVPFY-LBPRGKRZSA-N 477.348 4.194 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccccc2)cc1 408618152 DBWYPXPENQQHAP-UHFFFAOYSA-N 466.559 4.118 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)CC1=O 408647190 WPIKZBZWFIWRDG-RECSWBGYSA-N 474.557 4.133 0 40 JIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 409098631 IXWKSDVHVJPQDH-CIAFOILYSA-N 477.542 4.268 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3C)n2C)C(C)C)cc1 409165202 URZROYSDIVHUGW-NRFANRHFSA-N 451.596 4.290 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 409346595 NFWYSJYQOIUTBD-RBYWHNRPSA-N 468.531 4.082 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)ccc1OC(C)=O 409348916 QBGVCMCGDRPHOJ-OCKHKDLRSA-N 474.922 4.257 0 40 JIAB COc1cc(CNC(=O)CN2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)cc(OC)c1 585273277 YYELOANIQSGSJA-UHFFFAOYSA-N 497.419 4.187 0 40 JIAB O=C1CCCN1CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570285 WLFSUUJYMLCPNI-UHFFFAOYSA-N 481.681 4.125 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C[C@H]3CCCCO3)Cc3ccccc31)N2CC1CC1 643577317 KDPKQCDVHRXGPP-UODIDJSMSA-N 467.654 4.364 0 40 JIAB Cc1ccsc1S(=O)(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCN(c3ccsc3)C2=O)C1 1260063972 CSBRYIFYOHKAJN-SIKLNZKXSA-N 458.630 4.329 0 40 JIAB CO[C@@H]1C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]32C(=O)C[C@H]1O 1534679500 MRZKCQNXCIRSCQ-ARJXSWAOSA-N 490.644 4.345 0 40 JIAB O=C(CC1(N2Cc3ccccc3C2=O)CCSCC1)NCc1cc(Cl)cc2c1OCOC2 1565525014 WKTBLJCUQQEDIR-UHFFFAOYSA-N 472.994 4.135 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)c2)cc1 1775978065 MVSGMGVHUKDMMG-DEOSSOPVSA-N 455.558 4.221 0 40 JIAB CN(c1ccc(C(=O)Nc2ccc(I)cc2)cc1)S(=O)(=O)c1ccccc1 835466 WPLBNPWTICQSEA-UHFFFAOYSA-N 492.338 4.369 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1 915462 ZUZXVUWNKNIUII-UHFFFAOYSA-N 475.368 4.152 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2ccccc2O)c1C 1328300 STAODRAABQXTMU-UHFFFAOYSA-N 488.569 4.394 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21 2118898 GOYNEORKEKYKKI-HOFKKMOUSA-N 469.516 4.201 0 40 JIAB biogenic COc1cc(Cn2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC 2441131 FKLLOIHITVUGBJ-UHFFFAOYSA-N 483.528 4.493 0 40 JIAB O=c1cc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc2scc(-c3ccccc3)n12 3292513 FROLONXJARKKLJ-UHFFFAOYSA-N 462.512 4.494 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 3656481 WYCPJIWFKLYOJP-KSFYIVLOSA-N 453.466 4.064 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1 8612024 LGKJXLMQQUMFFH-CQSZACIVSA-N 455.005 4.057 0 40 JIAB CC[C@H](NC(=O)CSc1nncn1-c1ccccc1OC)c1ccc(Br)cc1 8726497 BUGJQQOIBQXWQS-INIZCTEOSA-N 461.385 4.398 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1F)c1ccc(Cl)cc1Cl 8810512 ZXQLYHDGPVKZHX-UHFFFAOYSA-N 454.310 4.258 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2Br)o1 8855611 IPQDEUQIKBSHOJ-GFCCVEGCSA-N 473.352 4.355 0 40 JIAB CCc1sc(-c2nnc(CN3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)o2)cc1C 8944003 ICBXGSRHKGCULC-UHFFFAOYSA-N 454.552 4.248 0 40 JIAB COc1ccc(-c2nnc3sc(CCc4c(C)nn(-c5ccccc5)c4C)nn23)cc1OC 8991222 KGGWFZKOUYJSQJ-UHFFFAOYSA-N 460.563 4.458 0 40 JIAB CCc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2Cc2ccco2)n1 9010997 FVJADWSHXSARDI-UHFFFAOYSA-N 485.573 4.403 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1 9064535 GRKRRUWQCZDCAL-UHFFFAOYSA-N 466.592 4.385 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 9219894 YOBWVVIKSSKNNJ-QHCPKHFHSA-N 495.004 4.418 0 40 JIAB COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc(OC)c1OC 9240195 PUFLEUKKQIBEJA-UHFFFAOYSA-N 473.529 4.100 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1cccs1 9285734 AKYCZSJYODTGFP-UHFFFAOYSA-N 492.586 4.213 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 9417198 DSAUPDVJBBZBKQ-UHFFFAOYSA-N 472.617 4.164 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 9428479 VOSJTYYUARGVIE-NAVOZUGXSA-N 484.943 4.166 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 9463406 UMZDABOGZZMUCU-OAHLLOKOSA-N 480.619 4.259 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 9463791 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JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21 10272428 PYYXQGMBJTZUTN-AREMUKBSSA-N 491.544 4.143 0 40 JIAB C[S@](=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 10275855 JJAIEVVLGINVAM-MGBGTMOVSA-N 496.654 4.320 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)cc1 12470553 KTLGGWQEDXPCGP-QHCPKHFHSA-N 488.617 4.399 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12567497 PYSFOQYHVHXCBU-OAHLLOKOSA-N 476.023 4.410 0 40 JIAB Cc1sc2ncn(CC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)c(=O)c2c1-c1ccccc1 12569224 FEHVHUFDAADEQW-UHFFFAOYSA-N 493.610 4.029 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 12741360 WPRKLMXFIOUXES-UHFFFAOYSA-N 450.579 4.180 0 40 JIAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)ccc2c1 12776879 VXJDHILBVMCASV-UHFFFAOYSA-N 488.556 4.186 0 40 JIAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)o1 12779462 SJPJOFMLOGTSKZ-JTQLQIEISA-N 453.398 4.401 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(OC(F)(F)F)cc1 12793575 OXLVZKCGTQEDBR-UHFFFAOYSA-N 460.474 4.267 0 40 JIAB O=S(=O)(NCc1ccccc1)c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1 12881752 QDQQMNBCYGLIQV-UHFFFAOYSA-N 474.542 4.137 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CC[C@@H]4CCCC[C@@H]4C3)c2c1C 13040951 LHWQKASCLAWWMB-ZWKOTPCHSA-N 458.628 4.025 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 13145910 LBWSEIWPJJNACU-UHFFFAOYSA-N 468.575 4.191 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2cccc(C(F)(F)F)c2)n1 13505653 JFNXZGNSCCXOJG-UHFFFAOYSA-N 482.528 4.281 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506726 ZANRUKBHARHAMB-DEOSSOPVSA-N 479.602 4.467 0 40 JIAB COc1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1S(=O)(=O)NCCc1ccccc1 13581829 JJAMGJZYDXHFIG-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccncc2)cc1 13680386 WQOPPHKUBRFYNI-UHFFFAOYSA-N 464.374 4.285 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 13944723 FJPCBQDVUOFIJW-QGZVFWFLSA-N 453.926 4.028 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c1 14269216 UUEMEAYYNPVRIK-UHFFFAOYSA-N 466.592 4.467 0 40 JIAB CCn1cc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)c(=O)c2ccc(C)nc21 14360570 DQZSKCPHFCJTGJ-UHFFFAOYSA-N 496.976 4.431 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)NC2(C)C 15962380 KFMLAPLNFCHEHX-UHFFFAOYSA-N 476.595 4.362 0 40 JIAB O=C(Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3F)co2)s1)c1cccs1 16047914 HHSBJDPTQOFIDR-UHFFFAOYSA-N 489.531 4.456 0 40 JIAB O=C(NC(=S)Nc1c(F)cc(F)cc1Br)c1ccccc1I 16449274 KUMCHFITMHRSAG-UHFFFAOYSA-N 497.102 4.459 0 40 JIAB CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OC 16753378 BQZFYFZPQXBDII-QHCPKHFHSA-N 451.519 4.298 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(NC(=O)c2ccc(Cl)cc2)n1 16890442 MNCGDELKADGEJQ-UHFFFAOYSA-N 458.927 4.197 0 40 JIAB CN(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(=O)(=O)c1ccc2ccccc2c1 19621833 VPRNKHANRPANQZ-UHFFFAOYSA-N 484.628 4.243 0 40 JIAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 20007679 WVGIVFBSBQXTIW-UHFFFAOYSA-N 456.424 4.400 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(F)ccc2C)cc1OC 20011302 XQQSCVJKLUMWON-UHFFFAOYSA-N 486.565 4.023 0 40 JIAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)ccc2s1 20013546 XZYVCEAMDUBMHK-UHFFFAOYSA-N 468.556 4.100 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl 20017508 IEQHAYHDWHVQGA-LBPRGKRZSA-N 476.904 4.195 0 40 JIAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OCC 20046801 LRFYULRSGHHLTC-UHFFFAOYSA-N 469.563 4.251 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccc1 20105994 PSUIWHLNLSJJQE-JOCHJYFZSA-N 468.575 4.167 0 40 JIAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)sc2c1 20411572 DGSCVIYEOPXDAC-UHFFFAOYSA-N 473.576 4.397 0 40 JIAB O=C1CCCN1Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 20454979 JVELFYGIAWSBLQ-UHFFFAOYSA-N 453.586 4.356 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC 20459599 MKKIMJDHVGHPFT-UHFFFAOYSA-N 495.812 4.089 0 40 JIAB COc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc(OC)c1OC 21148643 IXQJBPJTDIEBKL-RUZDIDTESA-N 495.576 4.477 0 40 JIAB O=C(COC(=O)CCc1ccc2ccccc2n1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 21431892 VGXDHTGQVSSOJD-UHFFFAOYSA-N 487.478 4.205 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccccc3)CC2)cc1 21576715 LNVPSNWQMCWPJM-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 22037870 LZYAENDMRWOJBS-UHFFFAOYSA-N 470.573 4.299 0 40 JIAB Cc1nc(NC(=O)CCc2nc(-c3ccsc3)no2)sc1Cc1ccc2c(c1)OCO2 22880471 FQSWUXJMCRVEAM-UHFFFAOYSA-N 454.533 4.454 0 40 JIAB COc1ccc(C(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1OC 24668794 SMPHOSCMWKOICN-UHFFFAOYSA-N 487.600 4.393 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)cc1 25157669 BYXADABHVPAQFN-LAUBAEHRSA-N 450.988 4.017 0 40 JIAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCCc4ccc5c(c4)OCCO5)c23)C1 25460818 HAMHIEWUIKDWFY-KRWDZBQOSA-N 480.634 4.074 0 40 JIAB COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1 27546870 AJYNIKSRCBZAML-GDLZYMKVSA-N 494.595 4.379 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)cc1 29986968 ZMRWXZBSVDTBTI-UHFFFAOYSA-N 495.583 4.121 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N[C@H](CN1CCOCC1)c1ccccc1 30539833 XFNLJLPRSWCHQU-RUZDIDTESA-N 499.640 4.216 0 40 JIAB C[C@@H](NC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl)c1ccc(F)cc1F 32674748 VOSLQTCBDRPXRK-OAHLLOKOSA-N 494.947 4.467 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCC[C@@H]1c1nc2ccccc2s1 32722002 XSDOMTHXHFRBCK-UXHICEINSA-N 485.631 4.230 0 40 JIAB Cc1cc(S[C@H](C)C(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087610 VSPWNIHHMNAMGE-QGZVFWFLSA-N 455.605 4.447 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(Cl)ccc3C)nc(O)c2C1 33331786 VZPRZZGSKXJATA-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB CN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 33682207 UYVLCEWZQURMDG-XEZPLFJOSA-N 452.376 4.213 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccc(OC)c3OC)[C@H]2C1=O 34798918 VANPQKMLYDGWDM-OYRHQHFDSA-N 474.513 4.154 0 40 JIAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(Cl)cc1)=N2 35372994 KILNCMQZOPQYSM-UHFFFAOYSA-N 485.009 4.106 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc2c3cc(-c4ccccc4)nn3ccn12 38486970 POIGGOKPVJPDKP-UHFFFAOYSA-N 464.938 4.437 0 40 JIAB O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 38734729 BASIWTPOLWFLMR-UHFFFAOYSA-N 452.561 4.100 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OCC 38755001 ZGVWWXDDIHZCRX-GOSISDBHSA-N 492.613 4.042 0 40 JIAB Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4Cl)ccc32)c1-c1ccccc1 40391059 LRTLMTRPJOZWGH-UHFFFAOYSA-N 465.300 4.105 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1 57473120 IQYXHXRAZYEDCS-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 57642083 KNXIJXUBGUTMIC-LOSJGSFVSA-N 486.620 4.312 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(F)cc2F)nc1O 64774722 MWOAJUJGVLDVBX-QGZVFWFLSA-N 473.505 4.380 0 40 JIAB CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 96318899 VGLJLFYNVPNPJN-MBSDFSHPSA-N 486.018 4.343 0 40 JIAB CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 102722585 NQPPPVRLHXBNOG-DSNGMDLFSA-N 474.513 4.241 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N([C@H]1CC(=O)N(c3ccc(C)cc3)C1=O)CC2 103464196 VTKNXZSQRWVHRK-HOFKKMOUSA-N 456.542 4.292 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC 108233794 AOFDKUHVPUYAPJ-KRWDZBQOSA-N 481.622 4.020 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 222833510 UGKFJPUONHETFB-XMMPIXPASA-N 456.583 4.195 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 222932773 JWBPOIMJRIWFKA-OAQYLSRUSA-N 461.400 4.202 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1OC 223178255 UDCHYHBQEMSOEQ-FGLBZAAHSA-N 489.572 4.025 0 40 JIAB C[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223631102 MCQFJKXPFRCHKA-HNNXBMFYSA-N 481.401 4.496 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 224065065 BERITOOOVVTUPA-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1cc(C)ccc1C 224789913 GLDIBIBHLCKPOB-FQEVSTJZSA-N 458.624 4.297 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1C 225043799 FREPLWQEXFWXMS-MHZLTWQESA-N 480.630 4.401 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)ccc21 225095523 DBXXTLFFIGDTQL-UHFFFAOYSA-N 467.572 4.444 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)ccc21 225168998 FIWZQFFBZLPOCG-UHFFFAOYSA-N 473.620 4.212 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(Cl)cc1 225461005 VYZDKTIOJXRBSZ-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1 225872725 XJJJFSCMKMSGPS-CYBMUJFWSA-N 484.525 4.326 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCN(c4ccccc4)CC3)n2)cc1 225946631 QLYNDLBBCAPCBQ-UHFFFAOYSA-N 453.015 4.252 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 226077374 RTAWRPQQHVQSGV-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB CCc1cc(Nc2ccc(F)cn2)nc(C2CCN(CC(=O)Nc3ccccc3F)CC2)n1 257205216 AYCYBHVUZONJBZ-UHFFFAOYSA-N 452.509 4.274 0 40 JIAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2c(C)n[nH]c2C)nc(C(C)(C)C)n1 257306611 SVALKKPOPHKGQH-OAQYLSRUSA-N 459.598 4.280 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccccc1Br 408528845 HHBWJVJBEJHAFR-UHFFFAOYSA-N 487.375 4.218 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 408533298 QFAWYLNKCVYUGR-NRFANRHFSA-N 466.559 4.056 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1 408556406 IGQHEJWCRGAYJY-CQSZACIVSA-N 457.379 4.432 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1ccc(Br)cc1 408570035 YFIMNEABHYZRKQ-UHFFFAOYSA-N 454.342 4.125 0 40 JIAB CC(C)OCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Cl)ccc21 408575660 FGDHSPHHMZWZBJ-UHFFFAOYSA-N 491.375 4.202 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccc(F)cc2)cc1 408620254 NMYKKPOFXVMICP-UHFFFAOYSA-N 472.538 4.456 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408642491 MYOBXGXGPTZYBY-QFIPXVFZSA-N 470.525 4.280 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408649018 ZDXRETLUCKZHNB-HKUYNNGSSA-N 454.482 4.002 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C 408649140 KLMLTKARCZSGKM-ZZTDLJEGSA-N 464.949 4.228 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 408658487 OCVNHKTWIYABKW-SCAKWATOSA-N 464.304 4.482 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408661970 MHHAWSHIXYULEA-GCNWSHLZSA-N 486.568 4.272 0 40 JIAB COC(=O)c1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1ccc(Br)cc1 408839480 SYJYKPLEWRNGPC-UHFFFAOYSA-N 493.313 4.136 0 40 JIAB O=C(Cn1nc(COc2ccc3c(c2)CCCC3)oc1=S)N1CCN(c2ccccc2)CC1 409170192 SUWOZRCDLFOMRC-UHFFFAOYSA-N 464.591 4.012 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1OC 409181312 AUJYFUGZPYSJLU-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409354177 ZODBAILESLSGHO-UHFFFAOYSA-N 484.578 4.182 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc2c1CCCC2 409385995 PNRFVWUUEQHXMM-UHFFFAOYSA-N 490.582 4.371 0 40 JIAB COc1ccc([C@H](NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)C(C)C)cc1 604419213 OCNDJHYQUMKZJQ-CLJLJLNGSA-N 469.541 4.324 0 40 JIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCN(CC2CC2)CC1 614869813 LULZLEVBINZCTA-UHFFFAOYSA-N 455.484 4.121 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)NCC3CCOCC3)cc2Cc2cccc(c2)C1 643580471 MQNTZWIKZULVMU-UHFFFAOYSA-N 480.649 4.301 0 40 JIAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(C)cc1C)CC2 643581506 IXXRKQDZWKOSQI-DHLKQENFSA-N 471.686 4.123 0 40 JIAB Cc1cccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1C 1549168098 TWLBFZOGXSMOPX-VWLOTQADSA-N 473.617 4.159 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc2cccc(OC)c2o1 633847 VHPZDEPWRVBPQJ-UHFFFAOYSA-N 466.519 4.237 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C(C)(C)C)cc2c1 927899 YPVKREZEYCZQSD-UHFFFAOYSA-N 464.545 4.010 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN2C(=O)S/C(=C\C(C)=C\c3ccccc3)C2=O)cc1 1016361 CYBOOJVVMIMOIV-SDEVTQOVSA-N 450.516 4.485 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1094438 TUZKGRLIHKDPBF-UHFFFAOYSA-N 453.347 4.094 0 40 JIAB Cc1ccc2c(c1)cc(CN(CCc1ccccc1)C(=O)COc1ccccc1)c1nnnn12 1377022 JRAHKGXSZBBDNQ-UHFFFAOYSA-N 451.530 4.236 0 40 JIAB O=C(C[C@H]1C(=O)N(c2cccc(Cl)c2)C(=S)N1Cc1ccccn1)Nc1ccc(F)cc1 1442548 HVKYCBQJTMWPQC-FQEVSTJZSA-N 468.941 4.405 0 40 JIAB COc1cc(OC)cc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)c1 2257110 DBAAUBYUBGXMKB-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB COC(=O)c1ccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)cc1 2410898 VYKDXIYWAYUWGL-UHFFFAOYSA-N 460.438 4.494 0 40 JIAB biogenic CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1 2691416 NZHGBVCJSOTZCR-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@@]3(C)Oc3ccccc34)c2)CC1 4057288 FSKXDTJSYHFOCT-RNWIMVQKSA-N 498.583 4.427 0 40 JIAB O=C(Cc1ccccc1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 4122782 WRTZICVTWCVQAW-UHFFFAOYSA-N 493.032 4.358 0 40 JIAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCC(C)CC1 6577202 QLDBQMTUTFLRLY-UHFFFAOYSA-N 493.658 4.351 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)cc1 6843735 CVPSPDDMHVYXCO-UHFFFAOYSA-N 457.621 4.276 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 8606641 NYTZOTUWNPAAKH-RUZDIDTESA-N 456.502 4.330 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)NC2CCCCC2)cc1 8624991 UGXYZNUIEZAQAM-UHFFFAOYSA-N 463.534 4.310 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)c1 8692290 PANDSCRSCDMVPP-UHFFFAOYSA-N 452.561 4.103 0 40 JIAB aggregator CCc1ccc2c(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)coc2c1 8862241 LALSQMHPDALXFG-UHFFFAOYSA-N 453.498 4.065 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 9047996 ALUJNWPIAJMVRR-NRFANRHFSA-N 478.614 4.185 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc2ccccc2c1 9055739 LHWTULOQXSRZRR-UHFFFAOYSA-N 450.450 4.436 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)nc12 9316598 BPESAHJOPGEAJP-IBGZPJMESA-N 467.982 4.386 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)[nH]2)c(C)n1C[C@H]1COc2ccccc2O1 9317068 ZTVGCGSYLPVSEC-KRWDZBQOSA-N 461.543 4.156 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN(C)Cc3cccc(F)c3)c(=S)o2)c1 9394022 MSCXFBYJEPHZDZ-UHFFFAOYSA-N 464.588 4.132 0 40 JIAB COc1cc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)N1CCOCC1 9416042 HXTQCYKEGOOSIK-FQEVSTJZSA-N 474.557 4.091 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1 9518500 JAPSXBKAUYPSGI-INIZCTEOSA-N 483.480 4.405 0 40 JIAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1-n1cncn1 9794906 XFSWOVADVSBLQO-UHFFFAOYSA-N 490.376 4.012 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@@H](C)[C@H]4C)cc2)n1 9873388 PAQALVACEALSRZ-CVEARBPZSA-N 452.536 4.031 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(-c3nnc(SCC(=O)Nc4nccs4)n3C)cc2)cc1 9891873 ZODFFOBNOIEVNM-UHFFFAOYSA-N 464.576 4.230 0 40 JIAB CCOc1cc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc(Br)c1OC 9959142 SVZMLZJGMJKRFG-UHFFFAOYSA-N 458.316 4.097 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)COc1c(C)cc(Cl)cc1Cl 10119985 WMFNJOIVUPPKOK-UHFFFAOYSA-N 464.334 4.494 0 40 JIAB CCc1c(C)sc2nc(S[C@H](C)C(=O)NC3CCCCC3)n(C[C@@H]3CCCO3)c(=O)c12 11769759 LEHBSTKLVGJYQF-WBVHZDCISA-N 463.669 4.437 0 40 JIAB C[C@H](Cc1cccnc1)NC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C1CC1 12041436 WHEBKOUGDSGKQM-GOSISDBHSA-N 464.573 4.451 0 40 JIAB O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCc1ccccc1 12112458 RRYGYMJBSMUKHV-UHFFFAOYSA-N 463.584 4.318 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)C1 12407525 IJLJBGRTNQEFOG-JZXOWHBKSA-N 468.648 4.324 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccc(C)c1 12484043 WNVNNGQKKHGPLO-JOCHJYFZSA-N 467.591 4.459 0 40 JIAB CC1(C)C[C@H](NC(=O)c2ccccc2)[C@@]2(CCC(=O)NCc3cccnc3)CC[C@](C)(O)C[C@@H]12 12490942 RFVXIHCQWOOVNU-GOUQPXDXSA-N 463.622 4.244 0 40 JIAB biogenic,in-vitro COc1cccc([C@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1 12629848 UJUJPPKXSIUEDJ-KRWDZBQOSA-N 459.877 4.169 0 40 JIAB O=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)N1CCCCC1 12758027 PNOMZNPEFRZEQQ-UHFFFAOYSA-N 465.984 4.387 0 40 JIAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12772622 SJQQAHXCFUERPM-GFCCVEGCSA-N 484.525 4.018 0 40 JIAB CCC(CC)[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCOCC1 12853604 NBBORPYESKRLMQ-DQEYMECFSA-N 486.056 4.454 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13023494 QROKSTPKFBASGK-RUZDIDTESA-N 488.567 4.353 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1 13068277 HTVNEPORGBEMJV-UHFFFAOYSA-N 461.595 4.493 0 40 JIAB O=C(CCCSc1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13069102 JFYJYNHEJDPZSG-LDADJPATSA-N 487.672 4.314 0 40 JIAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)N1N=C(c2cccs2)C[C@@H]1c1ccco1 13108913 UATBIAQCTTWPPX-OSPHWJPCSA-N 493.566 4.191 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N(Cc1cccs1)C[C@H]1CCCO1 13114914 JYQXPCUIWJEWEI-OAQYLSRUSA-N 482.627 4.321 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 13506520 FLRCCUXLBHKTPB-RUZDIDTESA-N 490.629 4.405 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13583295 SDRJYMSBBIAEPX-UHFFFAOYSA-N 456.951 4.382 0 40 JIAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)COc4ccc(Cl)cc4)s3)CC2=O)c1 13944431 LZFXPXSNMZTSOO-OAHLLOKOSA-N 456.955 4.346 0 40 JIAB CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 15276276 CLHIEJJQODZNSH-YXMNTCDSSA-N 497.570 4.392 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(Cc2ccccc2)CC1 15433839 SFBLEQAQWGPSSQ-UHFFFAOYSA-N 454.636 4.275 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)SCc2cc(OC)c(OC)cc2Br)cc1 15495316 RMEHQJJFFNUFOS-CQSZACIVSA-N 468.413 4.456 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831247 FXWUOKNGOYZPRV-HXUWFJFHSA-N 483.586 4.028 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16011474 OPHPNPHFPLFZHW-DDOIHHOZSA-N 489.881 4.098 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C 16840907 DNSBNWAERPDTOC-UHFFFAOYSA-N 454.939 4.321 0 40 JIAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Br)cc3)s2)cc1OC 16991975 HUVPKKULABECEM-UHFFFAOYSA-N 497.436 4.419 0 40 JIAB COc1ccc(CC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1OC 17135743 XNWTUXJSKNPUGZ-UHFFFAOYSA-N 497.559 4.125 0 40 JIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 17306050 MAKUJGOMZSLTNY-LJQANCHMSA-N 454.534 4.151 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 19172668 ZHGYBBGKHXDRLJ-UHFFFAOYSA-N 456.467 4.378 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 19973034 IQWQIHAUQURWGS-CVDCTZTESA-N 492.649 4.410 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)N[C@@H]1CCCc2ccccc21 20022864 LPJOSFMSMOTCGP-OAQYLSRUSA-N 462.999 4.087 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20036367 HHYVGEZDHMPLMO-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCCC1 20047003 FURLRNLSBPMKKW-VWLOTQADSA-N 464.587 4.308 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1OC 20455261 MKNBXCBMHNUEFQ-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB Cc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1C(=O)NCCc1c[nH]c2ccccc12 20731520 PXEDQFOXLBIMCM-UHFFFAOYSA-N 474.995 4.360 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 20898381 HRRMPLDPFMNZOX-UHFFFAOYSA-N 464.587 4.446 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OCC)cc2)CC1 21577515 LMXPYHFDUWGRBT-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1C 22268410 AAWAZOQHCYHXNE-QFIPXVFZSA-N 474.529 4.200 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N(c2ccccc2)C2CCCCC2)CC1 22358815 CFIRYFPDGXKDBG-UHFFFAOYSA-N 462.638 4.225 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(O[C@@H](C)CC)cc2)cc1 22565739 UNDDIPKKCPXWJL-AWEZNQCLSA-N 458.609 4.214 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)C1 22573844 CJAUPBMMZFUOFS-LJQANCHMSA-N 482.602 4.473 0 40 JIAB Cc1nn(C)cc1Cn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3c2c(C)nn3C)cn1 22711101 CJRLBOGQECGKDB-UHFFFAOYSA-N 474.956 4.136 0 40 JIAB CCNc1nn(CC(=O)Nc2cc(C)ccc2OC)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125446 RSDBSAPWBVTXET-UHFFFAOYSA-N 481.944 4.223 0 40 JIAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1 23934912 NHGKKQZTJKODLF-SFHVURJKSA-N 467.664 4.090 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)ccc2c1 23983284 WMJOBMBZYINJFW-LJAQVGFWSA-N 481.552 4.427 0 40 JIAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1 24821842 RZCPCGIKEDNZLS-MRXNPFEDSA-N 465.604 4.370 0 40 JIAB O=C(NCCCc1ccccc1)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 25108106 TZTSDKCPVMQJDX-HSZRJFAPSA-N 456.546 4.165 0 40 JIAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 28317811 IVCZTHOKLTXCOV-HXUWFJFHSA-N 453.516 4.002 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1 29794722 AOWKQNNCYQKQQV-JOCHJYFZSA-N 450.510 4.256 0 40 JIAB O=C(O)CC1(CC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)CCCCC1 32739804 CLLVGJOTPNEVGO-UHFFFAOYSA-N 452.507 4.099 0 40 JIAB Cn1ccc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cc1=O 32764426 WBBRXQWHRLVZDS-QGZVFWFLSA-N 474.380 4.097 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)c(C)c1 32960682 RYVZJHLNPOSFIS-UHFFFAOYSA-N 485.650 4.486 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)CC3)ncn2)cc1 33311943 WDQNTLJQMLIPQQ-UHFFFAOYSA-N 495.624 4.127 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CCNC(=O)c2ccccc2F)n1CC 33706937 WCTJSSQDSKWHOJ-UHFFFAOYSA-N 469.586 4.011 0 40 JIAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(-c4nccs4)cc3)c2)CC1 36437910 XPUOTCCBNNMQSA-UHFFFAOYSA-N 491.038 4.042 0 40 JIAB CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)N(C)C)cc1 39975680 MLNAQZOQWBRSKH-RUZDIDTESA-N 481.618 4.091 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)nc2s1 41077558 UDZMRDUBWGKGDW-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB CCc1ccccc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1 44792182 OOEHRNMFEJAXJD-UHFFFAOYSA-N 454.617 4.353 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c(C)c1 49008856 SMDSAHGNDQCILV-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3cccs3)[C@H]42)cc1 54652691 UCNBVVAYWYZUQQ-NPXFOQPSSA-N 480.636 4.484 0 40 JIAB O=S(=O)(c1csc(-c2ccc(Br)cc2)n1)N(Cc1cccnc1)C1CC1 62582465 VNLBXPMAJZOCTI-UHFFFAOYSA-N 450.383 4.321 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985757 CJMIQTTZVZBCQD-HXUWFJFHSA-N 464.877 4.213 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985846 ZGUVVKXETPLEJL-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1c2ccccc2C[C@H]1C 89941460 WEKMRWBFPONRIR-SJORKVTESA-N 482.533 4.150 0 40 JIAB O=C1CS[C@H](c2ccccc2OCc2ccccn2)c2c(O)nn(C3CCSCC3)c2N1 96116769 QMAAMVOBAHESGP-OAQYLSRUSA-N 468.604 4.406 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1 100183356 GPWXIRSATWWFCX-PNCHPQGNSA-N 474.648 4.307 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C 101164931 ZCUSDPAVFLOIJK-IBGZPJMESA-N 457.987 4.326 0 40 JIAB COc1ccc(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@]23C(=O)Nc2ccccc23)c(OC)c1 102898302 SJANZDIUTBZXRJ-OFVILXPXSA-N 462.889 4.438 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 103538131 VWWWDFPKMRRLIM-SSUZURRFSA-N 497.982 4.407 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 118917636 MQMDKPZWEWBJGP-LHYLTROXSA-N 464.643 4.108 0 40 JIAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c(OC)c1 138801279 REMPTOWIDRJSGG-GOSISDBHSA-N 490.512 4.031 0 40 JIAB C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC 146550081 ZROCWKZRGJYPTG-UHFFFAOYSA-N 485.592 4.168 0 40 JIAB in-vitro C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 222541856 ALMFUHQCYWFKDR-GDBMZVCRSA-N 453.391 4.372 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(F)cc2)cc1 222775593 KDPUEBVECWXBFP-UHFFFAOYSA-N 450.601 4.121 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)c(C)c1 222803982 JOLSPIWWSKGCRT-XMMPIXPASA-N 482.602 4.475 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br 222971073 GKJWBXRSSYSEQJ-ZDUSSCGKSA-N 471.754 4.174 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc2c(c1)OCO2 224027493 DYYYTAVEIVBCPJ-DNQXCXABSA-N 455.543 4.232 0 40 JIAB Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@@H](C)C(=O)NCC(C)C 224126518 CVXPYRSWILKGFA-FQEVSTJZSA-N 457.574 4.298 0 40 JIAB CCc1ccc(OCCNC(=O)CN2c3cc(C)cc(C)c3-c3ccccc3S2(=O)=O)cc1 224559301 MMRTVZMHWRUYLG-UHFFFAOYSA-N 464.587 4.237 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1OC 224730484 KJUGKNLDRUGUMD-KRWDZBQOSA-N 491.426 4.341 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 247650088 MKZOHXSEIUIXOP-QRYPOHQLSA-N 482.687 4.044 0 40 JIAB biogenic CNC(=O)c1cccc([C@H]2CN(Cc3cccc(-c4ccccc4OC)c3)CCN2C(C)=O)c1 257325347 WSOPCVQTDUFOPG-AREMUKBSSA-N 457.574 4.127 0 40 JIAB Cc1n[nH]c(C)c1NC(=O)CN1CCC2(CC1)C[C@@H](Cc1ccccc1)N(Cc1ccccc1)C2=O 257334674 YGYBEKAFUGTFIH-RUZDIDTESA-N 485.632 4.091 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(C)cc(I)cc3C)n2)cc1 408543059 NGOSUIYJCRNNCU-UHFFFAOYSA-N 494.358 4.433 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1Cl 408635786 CJRZRAHGGDMHMQ-CQSZACIVSA-N 487.405 4.440 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1C 408647528 JKBBIAOBOOAXKM-PTRHGPIFSA-N 464.949 4.228 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3C)C(=O)[C@H]2C1 408650869 BUDUDHPSCORNPB-IHPCNDPISA-N 492.959 4.453 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)cc2)cc1 408662393 XZPSDRVQAIMQFF-JOCHJYFZSA-N 471.509 4.302 0 40 JIAB CCOC(=O)N1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 408703786 HCOGKIKCRGMUCS-HSZRJFAPSA-N 488.009 4.029 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)c1 409060530 XCAQAIFGSBDVJR-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409112282 FRIFWXNRPKYWFI-IBGZPJMESA-N 497.592 4.496 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409140339 DALQWQKXPHZESJ-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC 409170198 SVTXVHLSZDMWNQ-YBFXNURJSA-N 458.561 4.491 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 409343480 GYRRWEPHEAWDHP-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 409393528 XLUNYVUEXIAFHF-UHFFFAOYSA-N 452.576 4.362 0 40 JIAB COC(=O)C[C@@H](c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O)c1coc2ccccc2c1=O 409414070 MWHHZCCKJQZAQJ-OAQYLSRUSA-N 498.535 4.388 0 40 JIAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)NC1(c2cccc(C(F)(F)F)c2)CC1 559805278 ZHDGCDLXNUNUMS-UHFFFAOYSA-N 467.451 4.374 0 40 JIAB O=C1CCCC[C@]2(CN(C(=O)C3(c4ccccc4F)CCOCC3)C[C@H]2c2ccc(F)cc2)N1 585262160 XPMIPWYYEZWTPE-WXVAWEFUSA-N 468.544 4.068 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O 643580397 WSVCVMINWLRCSU-UHFFFAOYSA-N 478.589 4.292 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cnccn2)cc1OC 921586 QVYZLSQYDACPRK-XMMPIXPASA-N 494.617 4.388 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O 1917085 FZOFGHWGDWBWHM-KRWDZBQOSA-N 463.317 4.186 0 40 JIAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)C1=O 2123759 JLOHEGFSJCLYPD-REWPJTCUSA-N 466.379 4.415 0 40 JIAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)n2N)cc1 2398543 PYANDMNKYNQAFG-UHFFFAOYSA-N 475.530 4.306 0 40 JIAB Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(OC(F)(F)F)cc1 2428054 HCMLLLWNDXCCEB-HNNXBMFYSA-N 472.423 4.390 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(Cl)cc3c2=O)cc1 2693223 KMESJNFYMIAIHZ-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1cc(S(=O)(=O)O)ccc1Cl 3209226 YLCWPZLARUOAAO-UHFFFAOYSA-N 466.696 4.303 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)[C@H]3CS[C@]4(c5ccc(F)cc5)CCC(=O)N34)c[nH]c12 3390528 NDFHQNJUSGXMOP-NLFFAJNJSA-N 466.534 4.186 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N[C@H](C)c3ccccc3)c2)c1 6260619 ZTVDIERRLKZHJF-LJQANCHMSA-N 466.559 4.138 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cc2cccc(OC)c2o1 8442071 GVAVNGAZNIHUGA-UHFFFAOYSA-N 452.492 4.149 0 40 JIAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccccc3N3CCSC[C@H]32)C(=O)N1c1ccccc1 8777256 JKMVRVRVVKLTSG-QHCPKHFHSA-N 469.566 4.351 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@@H](c2ccc(OC)cc2)N(C)C)cc1 8825731 SZRWUQVACAZGHO-HYSUNIORSA-N 473.573 4.388 0 40 JIAB NC(=O)NC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1 8861256 JJOBQNSNAFFAGE-IBGZPJMESA-N 455.609 4.464 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2Cl)CC1 8901665 AZTWVDQTIADVFB-UHFFFAOYSA-N 480.790 4.422 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)CC1 9191238 QUBFQLZBNXMOJG-UHFFFAOYSA-N 492.663 4.320 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)oc2c1 9194654 RJQFEOGVOLWCKZ-KRWDZBQOSA-N 454.548 4.225 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CC[C@H](C)Sc4ccccc43)nnc2N2CCOCC2)c1 9208846 TYXRJAJAOFSBTB-IBGZPJMESA-N 495.674 4.422 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(C)c2)cc1Br 9237794 VNCOFFLQHKCZIW-ZWKOTPCHSA-N 474.384 4.064 0 40 JIAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(C)cc2)cc1 9238686 CGBYNHJWKVIBJP-PKTZIBPZSA-N 471.586 4.338 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 9283544 UUQUKAJVOGHSAW-UHFFFAOYSA-N 484.961 4.195 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 9427553 JEGTUJBVFWWZPX-NDBXHCKUSA-N 497.938 4.304 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 9512123 QFPHHFIKVWKDSU-KRWDZBQOSA-N 475.680 4.257 0 40 JIAB COc1ccccc1Nc1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)s1 9632179 JVWPHKCPOFOXOA-UHFFFAOYSA-N 459.578 4.392 0 40 JIAB COc1ccc(CN(C)[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c(OC)c1OC 9647372 RVTZOLSIXLFTFZ-UONOGXRCSA-N 457.596 4.328 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)c1 9664666 NGISLPWIBGSSBH-UHFFFAOYSA-N 496.585 4.194 0 40 JIAB CCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(F)cccc2s1 9708046 CDOWURGTKRJBCV-UHFFFAOYSA-N 455.536 4.471 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1-c1nc2ccccc2s1 9712382 HDZPBIVGLUBBLF-AREMUKBSSA-N 484.537 4.132 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)cc2)cc1 9816436 BPRAUZJUGQNXAN-UHFFFAOYSA-N 451.523 4.461 0 40 JIAB CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCCO3 10068228 BJLMIAFHHNFMIG-UHFFFAOYSA-N 461.971 4.085 0 40 JIAB COc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)nn2)cc1 10324492 GKCAPNSNSTYNFR-UHFFFAOYSA-N 477.542 4.302 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c(c1)OCCO2 11120537 YCSQTZVHGQYREA-UHFFFAOYSA-N 464.543 4.396 0 40 JIAB CCOCCCN1C(=S)N[C@@H](c2cccc(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C 11558565 SVPDDXIMDHWBJK-IBGZPJMESA-N 493.427 4.316 0 40 JIAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)n2C 11634199 DCRRJJRJVMUNMM-WCWDXBQESA-N 451.573 4.114 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(F)ccc21 11726402 BRKVCSKTFONFLZ-WJTDDFOZSA-N 469.563 4.428 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 12017372 CADHDHHYHAECGR-VJBWXMMDSA-N 464.905 4.408 0 40 JIAB COc1cc(NC(=O)c2cc(N3CCCCS3(=O)=O)ccc2Cl)c(OC)cc1Cl 12195944 BAUOAWLCOXZWTB-UHFFFAOYSA-N 459.351 4.193 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12466090 JPZQIADQJGAULG-APTRMMRNSA-N 484.618 4.086 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)c2ccccc2N1 12550001 ULUMUWBMBSAGEE-UHFFFAOYSA-N 473.533 4.210 0 40 JIAB O=C(CN[C@H](c1ccc(F)cc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12569213 GHKOFNWCUNROIC-XMMPIXPASA-N 487.622 4.380 0 40 JIAB O=C(Nc1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12605850 AXXGDNGRIKMXAK-UHFFFAOYSA-N 462.430 4.070 0 40 JIAB O=C1CCc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2N1 12631505 VALGMRKXGKUWKG-UHFFFAOYSA-N 453.486 4.381 0 40 JIAB COc1ccc(CO[C@H]2[C@@H]([C@@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 12660596 HPCBVOSHAUBAEC-OEYYQIPYSA-N 460.567 4.457 0 40 JIAB biogenic Cc1ccc(-c2noc(CN3CCN(C(=O)c4occc4COc4ccccc4)CC3)n2)cc1 12755329 YVOYBFATUPOUSQ-UHFFFAOYSA-N 458.518 4.175 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCn3cnc4sc(C)c(C)c4c3=O)n2)cc1F 12847957 NQAQKUPSGYOZPI-UHFFFAOYSA-N 458.540 4.375 0 40 JIAB Cc1csc(SCc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)oc3ccccc23)n1 12879572 SVWICARGTQNKGJ-UHFFFAOYSA-N 473.601 4.067 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2c(C)cc(=O)n3nc(C)cc23)sc(C)c1-c1ccc(C)cc1 12893514 URYNYTHSQRDPLJ-UHFFFAOYSA-N 478.574 4.274 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)sc2c1CC[C@@H](C)C2 12944066 PAQJHXUIYQVKLK-CABCVRRESA-N 496.585 4.384 0 40 JIAB CCOc1ccc2nc(Cl)c([C@@H]3CC(c4ccccc4OC)=NN3S(C)(=O)=O)cc2c1 13016299 VCOFWXXVEXHMJC-FQEVSTJZSA-N 459.955 4.406 0 40 JIAB COc1cccc([C@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1 13030390 ODAYERPYCLQXMC-MUUNZHRXSA-N 499.615 4.372 0 40 JIAB CC(C)CC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)CC1 13083137 NZIFOZMASJAPNT-UHFFFAOYSA-N 450.587 4.025 0 40 JIAB COc1ccccc1-c1nnc(Sc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)o1 13163678 AMUVOYLVAMYDFR-UHFFFAOYSA-N 469.592 4.350 0 40 JIAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13506802 STDZNCRQPSBXKT-SANMLTNESA-N 489.572 4.160 0 40 JIAB O=C(CN1CCCCC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCCCC4)ccc3o2)cc1 13647468 JMRYKVMXWXDURJ-UHFFFAOYSA-N 475.593 4.344 0 40 JIAB CC(C)CC[n+]1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 13685482 TWRUJWXSGDFSNO-UHFFFAOYSA-N 456.979 4.208 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(NC(C)=O)cc3)[C@@H]2C1=O 13804407 VFKHRZXLQGMXTJ-SDHOMARFSA-N 471.513 4.095 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 13986919 JGCSGOWGGVJTMG-UHFFFAOYSA-N 493.489 4.070 0 40 JIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1 14129222 BTIWOARKHTWPIO-KRWDZBQOSA-N 473.558 4.361 0 40 JIAB Cc1ccc(-c2nc(C)sc2CC(=O)NCC(=O)Nc2ccccc2Br)cc1 14201736 CTARKPVUYXNUEP-UHFFFAOYSA-N 458.381 4.487 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)COC(=O)COc1ccc(OCc2ccccc2)cc1 15544628 NZALEXSCOLUMCL-UHFFFAOYSA-N 463.486 4.003 0 40 JIAB CCCN(CC(=O)NC(=O)Nc1ccc(OC)cc1)CC(=O)Nc1ccc(Cl)cc1Cl 16627679 SSTRZCVHWYQCQW-UHFFFAOYSA-N 467.353 4.001 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)c1 16902696 FSIXFDIGLAWQAQ-PZJWPPBQSA-N 457.530 4.005 0 40 JIAB CC/C(=C(/CC)c1ccc(OCC(=O)COC(C)=O)cc1)c1ccc(OCC(=O)COC(C)=O)cc1 17003788 KUZHQWDJUVLDSZ-BYYHNAKLSA-N 496.556 4.439 0 40 JIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC 20050409 IIWYBZANSAIRPY-JOCHJYFZSA-N 456.564 4.331 0 40 JIAB C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466545 DUNCGGZMBOSOEA-WVGCIGGVSA-N 458.643 4.420 0 40 JIAB biogenic,in-vitro COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1OC 20483236 NAJVIAJBTGGCSJ-UHFFFAOYSA-N 468.575 4.360 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1ccc2ccccc2c1 20489222 IQRUKGJBXQXMLV-QGZVFWFLSA-N 454.548 4.039 0 40 JIAB COc1cccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1O 20861388 HJFMETBFYSJTNA-GOSISDBHSA-N 454.866 4.182 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431057 GLYTXZIGCUOUDK-GOSISDBHSA-N 456.539 4.215 0 40 JIAB Cc1ccc2nc(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@H]3CCCO3)cc(=O)n2c1 23516898 KPWLKQMOLADVIT-GOSISDBHSA-N 472.574 4.214 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@@H]2OC(=O)c3ccccc32)ccc1C 29855077 XSYYTITUCUIULL-NRFANRHFSA-N 466.515 4.045 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 30621397 HKGSCSMVKFVYSJ-UHFFFAOYSA-N 462.933 4.305 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)ccc1Cl 30849862 AJEJYDPAPGMPJR-UHFFFAOYSA-N 466.987 4.219 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1F)N2c1ccc(F)cc1F 32640913 SFSTYFQBAMWXHB-DOTOQJQBSA-N 491.354 4.141 0 40 JIAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCc5ccc(F)cc5F)CC4)nccn3n2)c1 33266706 PDQDPVFMIGEHDG-UHFFFAOYSA-N 477.515 4.216 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 33326653 JBKZEBQJIXUVQK-GOSISDBHSA-N 489.999 4.043 0 40 JIAB COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C(C)C)cc4)c(=O)n32)cc1 33453944 IAARHHGVXZGRME-GJFKPFFXSA-N 490.625 4.319 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccccn1 33778688 MJDZJOQWWDQDQD-HMAPJEAMSA-N 472.570 4.110 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 33937139 LHEIJOIMAXOZQZ-JTHBVZDNSA-N 482.629 4.191 0 40 JIAB COc1cccc(C(=O)Nc2ccccc2OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 35372117 UKKRNTIJMIKAGR-UHFFFAOYSA-N 461.543 4.475 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35843247 ANFRBLULAUNXFI-YQYRJILISA-N 489.881 4.098 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3nc(N4CCC[C@H](C)C4)sc23)cc(OC)c1OC 38487614 HBDAUGBGMRZLNM-ZDUSSCGKSA-N 489.623 4.079 0 40 JIAB COc1cc(C(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccccc3)o2)cc(OC)c1OC 39765847 PLIILWDEBRHMSS-UHFFFAOYSA-N 474.473 4.267 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2C(F)(F)F)cc1OC 40142367 FTQVXYIUATZAPT-GOSISDBHSA-N 452.429 4.021 0 40 JIAB Cc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41155379 ORJSWYVQZYJGKC-UHFFFAOYSA-N 454.983 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccccc2OC)cc1 44841925 XUAOCADCEZDSHA-LJQANCHMSA-N 468.575 4.085 0 40 JIAB O=S(=O)(NC[C@H](c1ccco1)N1CCCC1)c1c(Cl)cc(Br)cc1Cl 48310391 CGUVOOBXMYZTDC-CQSZACIVSA-N 468.200 4.464 0 40 JIAB COCCCn1c(SCc2c(F)cccc2Cl)nc2cc(C(=O)OC)ccc2c1=O 48325364 UNCBEGVRNNPVNH-UHFFFAOYSA-N 450.919 4.304 0 40 JIAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCN(CC)CC)CC[C@]4(C)[C@H]3CC[C@]21C 51347586 DVOZSEJSZPBEPC-BHHUEONKSA-N 483.697 4.144 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCC(C)C)cc1 57425995 GFWOYWIBFQOJKA-UHFFFAOYSA-N 459.593 4.412 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1OC 58865041 JTQHDFMOHCWDNA-GJFKPFFXSA-N 486.618 4.397 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3ccc4ccccc4c3)n2)cc1 62621006 QJNIESKDVLBYSE-UHFFFAOYSA-N 488.569 4.119 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)c1C 67218443 CYMRFIIUDSLWHI-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c1 67237232 PERBYQYOBHWRMS-UHFFFAOYSA-N 461.547 4.020 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)N2CCOCC2)cc1 69929601 SRDPFDFZLDJAPQ-RUZDIDTESA-N 474.561 4.143 0 40 JIAB Cc1cccnc1NC(=O)[C@H]1CCCN(C(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)C1 70019594 HSYTVLPCDZOIDM-QHCPKHFHSA-N 484.600 4.273 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1 89337246 GMJSRBVYCSVQFU-RUZDIDTESA-N 474.536 4.083 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89942377 OZBNHGXPJFBWIR-ROUUACIJSA-N 464.031 4.187 0 40 JIAB COc1ccc(NC(=O)[C@H]2[C@H](C)Sc3[nH]c(=O)sc3[C@H]2c2ccc(OC)c(OC)c2)cc1 96318970 FFOJWHCUQVGGMY-NXXSPTCGSA-N 472.588 4.343 0 40 JIAB COc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)n(C)c12 100843414 SZIOAFWFJLPEST-OCEACIFDSA-N 493.610 4.131 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2c(NC3CCCC3)c3ccccc3oc2=O)cc1 101096037 IOPUDVILEIXGOS-UHFFFAOYSA-N 455.536 4.297 0 40 JIAB COc1ccc(-c2coc3cc(OCCN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 101266744 SGDMNMGKDVFKQX-FPOVZHCZSA-N 484.552 4.128 0 40 JIAB Cc1ccc(C)c(N2C(=O)C[C@@H](Nc3ccc(C)c(S(=O)(=O)Nc4ccc(F)cc4)c3)C2=O)c1 103293092 BFXJZIJZRMHPBX-OAQYLSRUSA-N 481.549 4.296 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(OCC)cc1 103828378 OJHKFOFCVBZLQE-HSZRJFAPSA-N 483.590 4.303 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccccc1N1CCN(C)CC1 107582605 XNXWGUONCYHFAW-UHFFFAOYSA-N 483.204 4.224 0 40 JIAB Cc1ccc(NC(=O)COc2cccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)c2)cc1C 108073220 YLYSPIYREPBBCQ-IWIPYMOSSA-N 455.514 4.414 0 40 JIAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 205819323 WGEDBEVRPJWKQD-LICLKQGHSA-N 479.295 4.453 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(C)c(C)c3)cc2)c1 222737619 VLBAGPQHUGQCCG-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCCC2 223112649 RMPMSSIUIMJBRW-QHCPKHFHSA-N 490.069 4.036 0 40 JIAB CC(=O)c1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 223175252 NLYXNQGJEPOKRS-UHFFFAOYSA-N 471.347 4.101 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 223270289 KHCGXJOAWMRBFL-INIZCTEOSA-N 465.363 4.301 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1NC(=O)C(C)C 223917022 UDCPLKJHTCWYMR-UHFFFAOYSA-N 463.625 4.190 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1C 223919112 RZKNSHKVXHCBIV-UHFFFAOYSA-N 479.813 4.225 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)s2)cc1 223954896 NZVPGNKSEATQIP-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB COc1ccc(CNC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)cc1OC 224574664 BTBKGHVJFXXARY-UHFFFAOYSA-N 498.988 4.213 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224845780 PQUOHQLBYJUJSO-DEOSSOPVSA-N 492.085 4.495 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccccc3)ccc21 225078331 MNNAYTFQJDJIGC-UHFFFAOYSA-N 481.599 4.225 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(O)cc2)cc1 225223303 UPTHRVUAPJRJQZ-CLJLJLNGSA-N 499.596 4.340 0 40 JIAB CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1OCC 225748743 CGQNCBBXJHNDDE-UHFFFAOYSA-N 498.626 4.387 0 40 JIAB COC(=O)c1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1Cl 225825910 MIIPBMLAUWPHKM-UHFFFAOYSA-N 481.759 4.426 0 40 JIAB Cc1cc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)CC3)n2)[nH]n1 257202183 AKUIQAUNDACIKI-HXUWFJFHSA-N 468.602 4.352 0 40 JIAB O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)CN1Cc1ccccc1 257239208 HOJUQFBXPGZJRM-DEOSSOPVSA-N 454.954 4.012 0 40 JIAB Cc1ncc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cn1 257298831 RNKZFHAVYRIGAS-OFVILXPXSA-N 493.007 4.397 0 40 JIAB COC(=O)COc1c(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cccc1OC 408528706 GXPSWCBQMZQMCG-LICLKQGHSA-N 492.347 4.246 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3nnc(C)s3)nnc2-c2ccccc2O)c(C)c1 408544221 ATLYFGVVDROJGS-UHFFFAOYSA-N 452.565 4.147 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)cc1Cl 408584136 MCTLBKGBQWCHTN-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)N1CCc2ccccc2C1 408592764 OLPASMYIYHBZLB-UHFFFAOYSA-N 497.016 4.445 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408657305 JJBSGZJNVLRFKF-BKOMJCAWSA-N 487.339 4.324 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC1CCCCC1 408657860 NQNHGJPPMMKBPN-PJYWLYPCSA-N 483.395 4.029 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408670578 SQWBSMVTEFDSEK-GSGKNRHYSA-N 488.584 4.442 0 40 JIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)S1 408818471 WXTJESCXCIAGGU-UHFFFAOYSA-N 450.334 4.243 0 40 JIAB CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)N(CC(=O)OC)C2=S)cc1 409062471 VINHIOXFGSNEBM-YVLHZVERSA-N 465.358 4.409 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 409064258 BWMCYFQQAURLFJ-CCFRHWNESA-O 462.957 4.063 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409064475 CNVCLGUFUFAOBJ-VNILXRMASA-O 457.312 4.149 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cc(I)c(OC(C)C)c(OC)c2)C1=O 409224686 IQLOMGYQUSRNAK-XNTDXEJSSA-N 491.347 4.160 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccc(C)cc3)C2=O)cc1 409238801 LZLRLYDGARYPTM-HZHRSRAPSA-N 455.514 4.414 0 40 JIAB Cc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 409338025 BRDJDSGIHGXHQV-MHWRWJLKSA-N 478.311 4.275 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3csc(C)n3)CCO2)C1=O 643556570 NBKPQLDRHOGXLZ-HHHXNRCGSA-N 499.677 4.026 0 40 JIAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCCCN1CCCC1 643575848 QQDKJQRHVPOQSR-UHFFFAOYSA-N 466.626 4.231 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CCCc2ccncc2)Cc2ccccc21 643581345 MLQLLYJRGZYIFY-UHFFFAOYSA-N 499.659 4.477 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccc(C)cc3)C(=O)C2)cc1 1615056091 URQDUUGTDQUZJR-MHZLTWQESA-N 482.584 4.030 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1 755259 SCLYLBFLRQKVNH-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(C)cc2)s1 898415 PGUJKRIMHZPYIZ-UHFFFAOYSA-N 466.592 4.299 0 40 JIAB COc1ccc(C(=O)N/C(=C/c2ccc(OC)c(OC)c2)C(=O)Nc2ccc(F)cc2)cc1 999218 PTYANDOCPCXQBL-KGENOOAVSA-N 450.466 4.261 0 40 JIAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccc(F)cc1 1340088 GFFNJOKOLKOZAG-UHFFFAOYSA-N 454.556 4.421 0 40 JIAB C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3N)cc2)cc1 1704486 DOZAHXWWOPAJKW-UHFFFAOYSA-P 491.599 4.393 0 40 JIAB in-vitro COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4F)CC(=O)N32)c1 2153475 ZMCMBNORIGOYGJ-RBJSKKJNSA-N 499.542 4.209 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCCc3c[nH]c4ccccc34)cc2)cc1 3221140 YHXVQFUZNKTJSN-UHFFFAOYSA-N 477.586 4.039 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2cc3sc(=O)oc3c3ccccc23)cc1 3653936 FEPLUBCBEPWDON-UHFFFAOYSA-N 492.534 4.447 0 40 JIAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1 4092506 GKJJKUOBVOUNAD-UHFFFAOYSA-N 499.647 4.162 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6078364 WZPMAFICZZRTOR-UHFFFAOYSA-N 496.633 4.196 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2C[C@@H]1C 6144404 MAAPCOYYGITHMD-KRWDZBQOSA-N 482.533 4.070 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1 8676841 RQTXWSKRHMYXPA-HSZRJFAPSA-N 478.574 4.099 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)n1 8915207 DAYWRAYKXKUOHP-HNNXBMFYSA-N 474.435 4.115 0 40 JIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 8965574 UHEQXBQJWPGOKI-AJTFRIOCSA-N 473.504 4.150 0 40 JIAB COc1ccccc1N1CCN(C(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)CC1 8991244 CSPDAAHJWDTYQB-UHFFFAOYSA-N 470.525 4.196 0 40 JIAB biogenic CCOC(=O)C1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1 9100787 ICXLLBCQGJZZRA-UHFFFAOYSA-N 483.515 4.204 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 9183583 JSYZSPZIUCQMLB-CKNGIZQFSA-N 466.628 4.157 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(OC)c1O 9233483 FITHVWVAWTVTKV-CXUHLZMHSA-N 450.310 4.408 0 40 JIAB COc1ccc([C@H](CNC(=O)Cn2c(-c3cscn3)nc3ccccc32)N2CCCC2)cc1 9467288 UQYIMKHCACZOGE-QHCPKHFHSA-N 461.591 4.122 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 9501942 IJEJZEFQHGJWIB-DEOSSOPVSA-N 457.615 4.207 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)s2)cc1 9599987 CAZWJKXXFWNBOU-UHFFFAOYSA-N 456.549 4.123 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCNC(=O)Nc1ccccc1)CC2 9669621 KDIRFQLAQNLMRW-AREMUKBSSA-N 459.546 4.390 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2)ccc1N1CCCC1 9715738 MOPGBXLAEUQPBW-UHFFFAOYSA-N 481.574 4.114 0 40 JIAB CCOc1c(Br)cc(/C=C/c2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)cc1OC 9740002 YQFUIRCSPWIDMK-VOTSOKGWSA-N 479.352 4.420 0 40 JIAB O=C(CSC1=NS(=O)(=O)c2cc(Cl)ccc2N1)Nc1ccc(Cl)c(Cl)c1 9761975 KFFPQKHYIGURLU-UHFFFAOYSA-N 450.756 4.489 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1OC 9892238 FTGNXMVWVYBGSB-NRFANRHFSA-N 477.492 4.209 0 40 JIAB CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1 10218191 KEOBTXZNMGYLAV-UHFFFAOYSA-N 466.028 4.098 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 10275419 GZPKSXQSJLNHLG-UHFFFAOYSA-N 451.530 4.425 0 40 JIAB O=C(CNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 11154013 YDGHDAWZZIJRFQ-KRWDZBQOSA-N 480.430 4.356 0 40 JIAB COC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402660 ZZFGUWZGUHDAKX-QHCPKHFHSA-N 466.500 4.247 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-n3nc(C)cc3C)cc2)sc(C)c1C 12485847 OGPWBDVXAICWQT-UHFFFAOYSA-N 455.536 4.140 0 40 JIAB COc1cccc([C@@H](NC(=O)CCCOc2ccc(Br)cc2)c2nccn2C)c1 12535783 AGCUZVCYDXJTNL-OAQYLSRUSA-N 458.356 4.256 0 40 JIAB Cc1cccc(N2N=C(C(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)CCC2=O)c1 12548969 DRGHFHNVMNINOH-DEOSSOPVSA-N 451.530 4.454 0 40 JIAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(OC)cc3)n2)cc1 12654607 UQDPJVPSZAPKDL-UHFFFAOYSA-N 457.552 4.277 0 40 JIAB Cc1cc(C(=O)CN2CCc3ccccc3C2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 12690176 GVGZFXXKEDJPAC-UHFFFAOYSA-N 454.574 4.133 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1Cc1ccccc1 12796668 RIRXDSDWRRUXPQ-UHFFFAOYSA-N 458.967 4.442 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)c1ccc(Br)o1 12975113 SHRDHLSYZMIZOD-LCYFTJDESA-N 455.717 4.162 0 40 JIAB CNc1nnc(SCC(=O)NC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)s1 12980671 SXWOFYUVLSVCAX-QGZVFWFLSA-N 453.593 4.110 0 40 JIAB Cc1cccc(CN2CCN(C(=O)CSc3nnc4c(Cl)cc(C(F)(F)F)cn34)CC2)c1 12998786 VCBNHNOGUDDMEB-UHFFFAOYSA-N 483.947 4.146 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@@H]3c3cccs3)C(=O)[C@@H]2C)cc1 13029995 UGPMUIQIUFQNNQ-FXAWDEMLSA-N 476.558 4.493 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1CCc1ccccc1 13058591 BKUZOESUZNMMNT-AREMUKBSSA-N 461.587 4.375 0 40 JIAB Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)c2c1 13098855 CUGNDIMYSWUKCU-UHFFFAOYSA-N 453.498 4.393 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F 13151129 OYFCVNVOPCIGJE-JOCHJYFZSA-N 498.580 4.396 0 40 JIAB Cc1nc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)sc2n1 13399377 OAZZGTQYROFXQT-KRWDZBQOSA-N 454.577 4.002 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13501808 CNLOKCXJUNXYDP-QFIPXVFZSA-N 498.605 4.148 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13506259 LBWKLGGMCSVMCY-JOCHJYFZSA-N 459.587 4.046 0 40 JIAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCCO5)=NN23)c(C(=O)O)c1OC 13551530 AQUZPOGIVPHEAH-BCHFMIIMSA-N 488.496 4.416 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13955761 ZKFGAOJVUCDPKT-UHFFFAOYSA-N 461.950 4.311 0 40 JIAB O=C(CN1CCN(c2cc(-c3nc4ccccc4s3)c3ccccc3n2)CC1)N1CCCC1 14116435 KKGRRDULJAPZGQ-UHFFFAOYSA-N 457.603 4.256 0 40 JIAB Cc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c2c(-c3cccs3)csc2n1 14241631 MYADGHQQYCCMRK-UHFFFAOYSA-N 463.632 4.167 0 40 JIAB O=C(C[C@](O)(c1nc2ccccc2s1)C(F)(F)F)NCCc1ccc(OC(F)F)cc1 14241800 DUFRBJRDIMCARZ-IBGZPJMESA-N 460.424 4.397 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCCOc3ccc(Cl)cc3)CC2)cc1 14250914 DVTSMTSABZHYOA-UHFFFAOYSA-N 465.015 4.025 0 40 JIAB CCN(CC(=O)Nc1ccc(OC)cc1)Cn1nc(-c2cc(Cl)ccc2OC)[nH]c1=S 14253928 KKNAUSXAFZSKLS-UHFFFAOYSA-N 461.975 4.196 0 40 JIAB COC(=O)c1sc2nc(C)nc(NCC(=O)Nc3ccc(Br)cc3C)c2c1C 15172230 PGCFZSVJAOFOHB-UHFFFAOYSA-N 463.357 4.216 0 40 JIAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc5ccccc5c4)n3n2)cc1OC 15881832 LYXOJYSHZUKMRJ-UHFFFAOYSA-N 494.598 4.149 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(Br)ccc2I)nc1C 16683056 YDPZBHAGXCEFRE-UHFFFAOYSA-N 495.136 4.248 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3C)CC2=O)cc1 16902909 JDMOMCPIFIUWIK-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3)cc2)cc1 20020517 YUVPHOAASPUNRC-UHFFFAOYSA-N 462.474 4.182 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(CSCc2ccccc2)cc1 20238996 DVOQRHSSFNKEEL-UHFFFAOYSA-N 482.627 4.393 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 20452725 VWPRKCZFVURUIG-RUZDIDTESA-N 452.576 4.066 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3CC(=O)N(Cc4ccccc4)C3)n2)cc1 21792128 LSVZSJWSZKTECP-FQEVSTJZSA-N 468.513 4.399 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2Cl)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797070 LUBMJRGPVCUEBP-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(O)nc5c(-c6ccccc6)nnn5c4c3)CC2)c1 21867071 JCHJRRAQBSXWLC-UHFFFAOYSA-N 478.556 4.229 0 40 JIAB CCOC(=O)C1=C(CN2CCN(Cc3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 22946848 UXGUYSJASRYCOI-VWLOTQADSA-N 497.039 4.061 0 40 JIAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cccc(Cl)c4C)c3=O)n2)cc1OC 23125890 ZADQYCITDBSDHS-UHFFFAOYSA-N 480.908 4.183 0 40 JIAB O=c1nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[nH]c2c1oc1ccccc12 24812717 ZSDFAEFMVUYACJ-UHFFFAOYSA-N 463.847 4.059 0 40 JIAB COc1cc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C(F)(F)F)ccc1OC(F)F 24836804 FUBKGSARBPHOOG-GOSISDBHSA-N 487.425 4.035 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)nc2)cc1 25000288 KOUCQJUDOWJOGF-UHFFFAOYSA-N 480.590 4.158 0 40 JIAB O=C(c1cccs1)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1 25725337 FKVFXRQABJJCLJ-KRWDZBQOSA-N 455.605 4.422 0 40 JIAB Cc1cccc(COc2cccc(C(=O)OCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 25780691 OBJSYNHGZIYKPQ-UHFFFAOYSA-N 485.540 4.167 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)Nc3ccccc3)ccc2C)c(C)c1 26641157 VZEXKNKTBDGONY-UHFFFAOYSA-N 466.563 4.173 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)c(Cl)c2)=N[C@H]2CS(=O)(=O)C[C@H]21 32640789 WGFIPDIPQDNAJV-DOTOQJQBSA-N 457.404 4.277 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2ccccc2-n2cc(Br)cn2)c1 32925969 HLDGQFZRRNXRMK-UHFFFAOYSA-N 491.411 4.226 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F 32954712 ROJWRCHXMWCCAG-ZCFIWIBFSA-N 478.222 4.099 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccccc2Cl)cc1 33141766 CWYAIWJNWXVWBH-UHFFFAOYSA-N 450.969 4.165 0 40 JIAB CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCc3ccccc3F)nnc12 33292129 IABHWEGCHCEDMZ-UHFFFAOYSA-N 473.961 4.044 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Cl)cc1OC 33383207 DKERKFDTSHLPMR-CAOOACKPSA-N 451.884 4.363 0 40 JIAB O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1 33408352 DMBVHEWKCAFCEG-IZZNHLLZSA-N 478.508 4.007 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCCc1ccc(Cl)cc1 38756751 VMDZBUUIPSFLOT-UHFFFAOYSA-N 458.942 4.404 0 40 JIAB CNC(=O)C1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)CC1 57994427 GIMCFWWZLDIMEA-VAWYXSNFSA-N 454.530 4.283 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1ccccc1Cl 67318551 MNLMQABKUQZUIC-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 89825857 UQEFZTMDNAHQCC-HSZRJFAPSA-N 487.984 4.165 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(F)cc1 100398513 QCCQVUYTWNJBOS-FJAKRLOMSA-N 487.314 4.180 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101236242 PUYIJNAEWMWCFW-LGVFNWMJSA-N 494.931 4.417 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)cc1 103538097 IICKGZRBPGMZNT-LIONHTAISA-N 499.954 4.377 0 40 JIAB O=C(N[C@@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1 104150255 FXDKVKYFDUCLJH-TVZGQMOCSA-N 475.203 4.047 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1cccc(N2NC(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 106865391 ZVPTZWRKEIAYRO-FUPPJEDESA-N 475.545 4.367 0 40 JIAB CC[C@H](C)Oc1cc(Br)c(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 139595168 NEUUZJXIJFUJBJ-ZTPSMGMTSA-N 459.365 4.405 0 40 JIAB COc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 222895936 FSRMAFQMSKSMBX-UHFFFAOYSA-N 464.587 4.432 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCc2ccccc2OC)cc1 222957152 QUVYUNVEHVGLCT-LJQANCHMSA-N 496.991 4.470 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223723798 TWWICUPTXBOHQZ-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB Cc1nc(NC(=S)NCc2ccc3c(c2)OCCO3)c(Br)cc1Br 224048346 BOQNWOZEZQKMEP-UHFFFAOYSA-N 473.190 4.173 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2OC)cc1 224760959 VCKDNQPFAFRASK-VKZJTJHYSA-N 466.559 4.120 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 225142862 BFUUHIXOTNKLHQ-UHFFFAOYSA-N 488.418 4.355 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225840347 JUSMGJVPCRIJKA-OAHLLOKOSA-N 475.330 4.411 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCN(c4ccccc4)CC3)n2)o1 225914828 LERLXIKFXJEERC-UHFFFAOYSA-N 491.665 4.182 0 40 JIAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccc(CN4CCCC4)cc3)ccc2c1N 257238429 HKZBNGNNALIKLV-NRFANRHFSA-N 477.634 4.201 0 40 JIAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(F)cc2F)C1 257259432 KYHWCYONTFSTRU-JWQCQUIFSA-N 452.501 4.349 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 408614457 CLJFNQDIMOEAJE-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)sc2c1CCC2 408615300 ONMDCGQIZWWAKZ-UHFFFAOYSA-N 484.599 4.242 0 40 JIAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Oc2ccccc2OC)cc1 408647651 TWBAHLJEXRXKJR-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]2C1 408659330 JHQSITTURUVFSF-ZTFGCOKTSA-N 488.462 4.427 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1C 408659449 VVYWTBNQECAGJB-YTJPUZGESA-N 464.949 4.394 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 409138387 AYIIVKNHOYENCG-OAHLLOKOSA-N 464.440 4.027 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2nccs2)n[nH]1 409163597 URDBUBSYGVLFJS-CQSZACIVSA-N 485.422 4.426 0 40 JIAB Cc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl 409181265 ALSCYUZYNUSKOB-UHFFFAOYSA-N 490.940 4.393 0 40 JIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409208574 CVJJZKLJBDQQMJ-RPNTZMPASA-N 495.601 4.376 0 40 JIAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)cc(Br)c3O)C2=O)c1 409239382 MIJYKTXAVPKVHU-VIZOYTHASA-N 466.129 4.319 0 40 JIAB O=C(c1cccnc1Nc1cccc(C(F)(F)F)c1)N1CCC[C@H](c2nnc3n2CCC3)C1 500736930 HWNXWNJUKQOIEH-HNNXBMFYSA-N 456.472 4.402 0 40 JIAB C/C(=C\c1cnc(C)s1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 521205748 WOSADTSUTMXILI-DEEJXTFZSA-N 493.666 4.087 0 40 JIAB C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)c(Cl)c3)c3c(N)ncnc32)C1 642881720 RVCKMZIQUFKZFD-GOSISDBHSA-N 489.967 4.052 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CN[C@@H](C)c2ccc(NC(=O)c3ccncc3)cc2)n1 1653096842 SRCJVIVAAIKACN-KRWDZBQOSA-N 454.538 4.004 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CC[C@@H]3CCCO3)Cc3ccccc31)N2Cc1cccnc1 2037942958 RSWNCVLGKKXJPJ-PVHODMMVSA-N 490.648 4.159 0 40 JIAB COC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 872008 XRFMAJSWTMFNHQ-UHFFFAOYSA-N 468.531 4.294 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCC3)n2-c2cccc(Cl)c2)n1 907159 PSBCBJNWEZHCIU-UHFFFAOYSA-N 475.043 4.334 0 40 JIAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc(N(C)C)cc5)nnc4c23)C1 929671 TYJURJDBQLGCCD-ZDUSSCGKSA-N 452.609 4.261 0 40 JIAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccc(OC)c2)C(=O)c2cnccn2)cc1 931142 LIXAWWNLHIKFFT-MHZLTWQESA-N 496.567 4.194 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 954969 PKEPHGNZHOYVDD-INDWDQIESA-N 457.548 4.253 0 40 JIAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 2646407 MLFLCJLYTSVHMQ-CQSZACIVSA-N 499.397 4.426 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 2652295 DQNZZXGWWDEHLG-UHFFFAOYSA-N 478.448 4.302 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3OC)o2)cc1 2723466 BKZDAHHUBCFASF-UHFFFAOYSA-N 492.557 4.208 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)n1Cc1ccc2c(c1)OCO2 3364124 PLXXULSMEUISDC-UHFFFAOYSA-N 474.513 4.048 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1 3449868 GRLYXTUOXZOUPU-UHFFFAOYSA-N 452.392 4.447 0 40 JIAB COc1ccccc1/C=C(/C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 3515091 NSNITFZKODJDRY-LUJYGJGBSA-N 459.498 4.213 0 40 JIAB CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](SC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5048998 OHULCCONBSSXMP-OJXRJRMYSA-N 492.549 4.383 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078181 KEUZZAZIJXDCKC-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 8395948 LPQOQHPCIICXDF-CIAFOILYSA-N 493.466 4.084 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)oc2c1C 8612433 IAKMTYXMIJVJEZ-INIZCTEOSA-N 454.548 4.225 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 8772890 GBXMETNVGNOLGE-RUZDIDTESA-N 473.577 4.408 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 8848602 WPPYMCBBZXYCPI-UHFFFAOYSA-N 458.591 4.140 0 40 JIAB Cn1c(NCc2ccccc2Cl)nc2c1c(=O)n(Cc1ccc(Cl)cc1Cl)c(=O)n2C 8934427 JFWVYUGZJBPCER-UHFFFAOYSA-N 478.767 4.054 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 9120263 KDMLCXSUVZZAAK-KRWDZBQOSA-N 474.538 4.348 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(F)F 9247227 DMKYCQXHNSIJRF-CSKARUKUSA-N 459.489 4.334 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1OC 9255551 IRLIDWJMXHYURL-UHFFFAOYSA-N 457.914 4.014 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(OCc2c(C)noc2C)c1 9283153 BOYRFJAXRVLLJC-UHFFFAOYSA-N 499.589 4.306 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12 9381695 MDRXKKCIKLZBAN-NTEUORMPSA-N 475.526 4.284 0 40 JIAB Cc1sc2nc(/C(=C\c3cc(Cl)c4c(c3)OCO4)C(=O)N3CCCC3)[nH]c(=O)c2c1C 9578637 MQJKDPNNZWIFKI-VGOFMYFVSA-N 457.939 4.147 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c(Cl)cccc1Cl 9632788 WVAVEDRYSDIGOK-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 9634818 DFZADLDWXJBZOF-WYRIXSBYSA-N 484.272 4.262 0 40 JIAB CCN(CC)C(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 9720606 DYERJHLIAQGTJS-UHFFFAOYSA-N 473.820 4.162 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9780395 BZXJGNPJQPVQAP-NDEPHWFRSA-N 499.523 4.278 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C(=O)[C@@H]2C)cc1 9832021 VPBXWGJUKMNZNJ-KRWDZBQOSA-N 462.575 4.168 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 9906243 XXSYCABJOMHFGL-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB O=C(CCCSc1nnc(COc2ccccc2Cl)n1-c1ccccc1)N1CCOCC1 9944335 NQZNOYQABSPCRX-UHFFFAOYSA-N 472.998 4.231 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)cc1 9949476 NGJFDFDAKIPJNJ-AUSIDOKSSA-N 477.634 4.087 0 40 JIAB Cc1cc(C)c2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)sc2c1 10218199 FLEHHZJDBXFKCY-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1C 10273785 HEQGQIDZPGGGET-VWLOTQADSA-N 480.973 4.118 0 40 JIAB CCOc1cc([C@H]2NC(=S)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)ccc1O 10359280 QBJSXGJEZQVHTO-LJQANCHMSA-N 450.919 4.466 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)N3CCc4sccc4C3)c2)cc1 10885748 XSQNREOCHGZZOP-UHFFFAOYSA-N 470.616 4.479 0 40 JIAB Cc1ccc([C@]2(C)CC(C)(C)N(C(=O)CSC3=NNC(C)(C)C(=O)N3)c3ccccc32)cc1 12285305 ORMIXCCIKMPHAN-SANMLTNESA-N 464.635 4.319 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12465832 ORBZLGTZXQISKO-RZFJZAQRSA-N 478.589 4.024 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(CCC(N)=O)n3C3CC3)ccc21 12558241 ZQRPTIPGALFZNW-OAHLLOKOSA-N 476.606 4.278 0 40 JIAB COc1ccc(N(Cc2cc(-c3ccco3)on2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12567653 BQEIXRIYMOFGCH-UHFFFAOYSA-N 468.487 4.110 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)cc2)C1 12645787 TZABOVPGLAWAFI-XHSDSOJGSA-N 473.620 4.038 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12925084 ZZPHOXBMXSAGRL-UHFFFAOYSA-N 492.801 4.018 0 40 JIAB CN(C)Cc1nc(SCC(=O)Nc2ccc(I)cc2)c2ccccc2n1 12979666 PDQLIHIZVDXGJZ-UHFFFAOYSA-N 478.359 4.027 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13028498 VVAHWBINSCHUAP-VWLOTQADSA-N 473.602 4.322 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2c3c(nc4ccccc24)CCN(C)C3)cc1 13095962 RVBDYYQUISNGHY-KDURUIRLSA-N 492.645 4.427 0 40 JIAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1 13506413 BPMPVGLUQBOMKM-QFIPXVFZSA-N 459.612 4.136 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1C 13506830 XZHHGPKTGVOXSL-SANMLTNESA-N 473.573 4.460 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13506861 RHYOMHAADDYXCH-AREMUKBSSA-N 489.572 4.160 0 40 JIAB COc1ccc([C@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)c(OC)c1OC 13567566 MYWXFEKIOHQKDZ-OAHLLOKOSA-N 463.408 4.063 0 40 JIAB O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 13624808 LCGZSEQEUBYKIT-JOCHJYFZSA-N 450.560 4.050 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3Sc4nc(O)sc4[C@H](c4ccc(OC)c(OC)c4)[C@@H]3C2=O)cc1 13638856 HWKMXZMWBMXBMP-WSTZPKSXSA-N 498.582 4.060 0 40 JIAB O=C(NCCc1nc2ccccc2n1C[C@H](O)COc1ccc(Br)cc1)c1ccccc1 14289489 TUEPXGUUKZUZDW-FQEVSTJZSA-N 494.389 4.211 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CC[C@@H]3Cc4ccccc4NC3=O)n2)s1 15525510 BHTPWXFFAJLEGA-OAHLLOKOSA-N 454.577 4.037 0 40 JIAB Cc1cc(Br)c(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)c(Br)c1 15587423 ZADSUKBJPJGTCQ-UHFFFAOYSA-N 494.139 4.157 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2nc3ccc(F)cc3s2)CC1 15882460 CMFNFAIQIAAESD-UHFFFAOYSA-N 496.589 4.199 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1 16042627 ZMWIDXDOAPKXDY-SHQCIBLASA-N 451.526 4.062 0 40 JIAB biogenic Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3nc(N)c4ccccc4n3)[C@H]2c2cccs2)cc1 18261735 FZZPZUUITGXPEF-JPYJTQIMSA-N 458.543 4.420 0 40 JIAB O=C(Nc1ccccc1Br)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007832 HTAWZRWFELKXKD-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)c(Cl)c1 20454831 RTSYPSJGPXAWRI-UHFFFAOYSA-N 452.960 4.045 0 40 JIAB C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467149 HEBQGNISANJWLS-RISCTEKQSA-N 477.649 4.298 0 40 JIAB biogenic,in-vitro Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc23)cc1C 20574270 BXHGIZGYMKLZRL-SANMLTNESA-N 493.535 4.500 0 40 JIAB Cc1cccc2c(=O)n(CCC(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)cnc12 22007509 ZQBCAYIUAFCARG-UHFFFAOYSA-N 463.541 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(F)cc2)cc1 22369838 VERFJCPXWXTICY-XMMPIXPASA-N 468.550 4.223 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 22765263 PWSNOKCPGGLIFM-JTQLQIEISA-N 487.891 4.205 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3cccc(F)c3)c12 23128265 QJMHOTPRXUYJFI-MRXNPFEDSA-N 470.551 4.219 0 40 JIAB NC(=O)N[C@@H](CC(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1 25853841 LEGZNNAWRMOPMP-NRFANRHFSA-N 477.948 4.446 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1 28208181 XMABDSCKHAPZDP-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 30848427 IEOBVMYSLGCAIQ-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl 32127153 GDHKNBVDYIETOG-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB CCOc1cccc2cc([C@@H](C)NC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)oc12 32802155 GVAMTBKREIPJSM-HXUWFJFHSA-N 478.593 4.475 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2cc(C)c(Br)cc2C)N2CCOCC2)cc1 33026097 ALEPNUAHQUNICF-OAQYLSRUSA-N 493.467 4.356 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccc(CN2CCc3ccccc32)cc1 38755299 ARJFASMPWIGTEA-UHFFFAOYSA-N 491.613 4.295 0 40 JIAB O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 40286726 SKQHAGGNMKAHPQ-PXNSSMCTSA-N 459.333 4.070 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc3c(Br)cccc23)c1 40717687 UJNJMRLFEGLXRU-UHFFFAOYSA-N 469.335 4.478 0 40 JIAB Cc1cc(C)cc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1 41086292 CUOSPMQILHYGCC-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 48309540 QPARXOFHKKLHPM-UHFFFAOYSA-N 484.597 4.095 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426788 BARHOOOYRBOMED-UHFFFAOYSA-N 465.550 4.393 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 59487369 XUAYLDPFWKXAOB-OMICENBGSA-N 463.537 4.010 0 40 JIAB biogenic Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c1CCO 67301124 WBNNNZZXOLXRLX-UHFFFAOYSA-N 483.849 4.204 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1ccc(Cl)cc1 67318286 KGERFTNXRCQFEV-UHFFFAOYSA-N 471.904 4.083 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc(OC)c1 67689762 USHRJHLSFXLRIQ-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21 71326922 RWCXECQULSTMOA-UHFFFAOYSA-N 483.524 4.190 0 40 JIAB O=S(=O)(c1ccc(SC(F)(F)F)cc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 95377490 XEGCHWIPXPKGDU-AWEZNQCLSA-N 460.547 4.185 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)/C(=C\c3ccco3)n3nnnc3-c3ccccc3)c[nH]c12 96448484 LSSQONYPXXJOQC-HYARGMPZSA-N 467.485 4.401 0 40 JIAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 96905389 GGFNWONEDKYATN-KRWDZBQOSA-N 489.567 4.238 0 40 JIAB CC1(C)[C@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@]1(C)C=C[C@@H]3[C@]34C=C[C@@]31c1ccccc1CC4)C2 104293877 GYADQJKRVWCFCY-JUTQPJKUSA-N 455.602 4.479 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1C(=O)NC(C)C 216339944 XYZYMMLWUONYML-XMMPIXPASA-N 452.576 4.210 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 216484561 ZXDLHVPPOUXLKJ-LJQANCHMSA-N 468.575 4.167 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCCc2ccccc2)cc1OC 222730313 OERJEKMJUPERGZ-NRFANRHFSA-N 460.574 4.023 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C 222884348 CZIIECQXRBHCMB-RUZDIDTESA-N 460.574 4.077 0 40 JIAB CCc1ccc(CC)c(CNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 223136798 CSIGEWJMZCVZQR-UHFFFAOYSA-N 463.043 4.323 0 40 JIAB COc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)c1ccccc1)S(C)(=O)=O 223149141 UAVZXCBOHPSJOZ-UHFFFAOYSA-N 466.559 4.111 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1C1CCCC1 223180170 NTIBJGYDOMHOKI-JWQCQUIFSA-N 467.683 4.310 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 223263084 SGQKXVKMSCXGCU-LBPRGKRZSA-N 464.893 4.011 0 40 JIAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 223456179 TYEISMJJDFCKPF-NRPPHEFGSA-N 476.529 4.270 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223462237 SPGXPWDJDPUWNA-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 223470459 QBJPOYAJKSEAHF-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 223511155 UOFNAGXIMBNLMJ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223917157 ZYCJBXBZIFJDKS-AWEZNQCLSA-N 451.350 4.208 0 40 JIAB COc1ccccc1OCCNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 224563512 XSBOHVSYBUKTTM-UHFFFAOYSA-N 480.586 4.190 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 224847154 SFEOSTCJMRTOCX-UHFFFAOYSA-N 492.947 4.238 0 40 JIAB CSc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224882153 PSVINISTYWTNLZ-UHFFFAOYSA-N 488.606 4.323 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)S(C)(=O)=O)c1 225040262 LAPOFFBMYBSQLK-UHFFFAOYSA-N 481.599 4.127 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1C 225150035 WEQFVHBHFAFQHT-UHFFFAOYSA-N 475.636 4.446 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)[nH]2)cc1Cl 225257147 OXVKVIVQMBFUHC-NHCUHLMSSA-N 455.971 4.134 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 225268389 PMLDTHCITVONEO-UHFFFAOYSA-N 492.041 4.459 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 225368851 MLJDILPSQSJNNW-IAGOWNOFSA-N 477.399 4.169 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1 225512322 JIJDSIRNIBQSDU-JWQCQUIFSA-N 497.580 4.182 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225782910 KFKILEZEAWWQMR-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB COc1ccc2nc(O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@H]3CCCO3)cc2c1 253616911 VWLAIDWVJVSANK-OFNKIYASSA-N 492.580 4.054 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccccc4Cn4cccn4)C3)n2)cc1 257334540 YGJBPWQAFXZDOM-OAQYLSRUSA-N 469.545 4.460 0 40 JIAB Cc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 260710270 GFWDNQHYPKOWAG-KRWDZBQOSA-N 457.619 4.195 0 40 JIAB Cc1cccc([C@@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c1 260767898 QJSXVVFAZHELDC-CYFREDJKSA-N 452.576 4.064 0 40 JIAB O=C(NCCC1=CCCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582473 COZUEHUNDQQSGR-JOCHJYFZSA-N 491.451 4.345 0 40 JIAB O=C(NC1CCCCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582803 FDMWBDMOMBFAIZ-OAQYLSRUSA-N 479.440 4.178 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccccc1)C2=O 408657167 GLRBDDUBQUZWTD-SFHVURJKSA-N 456.498 4.456 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671910 ULTJKHTZCNVNGJ-HTILJSPASA-N 486.568 4.106 0 40 JIAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1 408942172 FXCBZLBPHRZEMP-ZDQFFALBSA-N 499.592 4.174 0 40 JIAB COc1cccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408971670 LGUMAKDSBGQIJP-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)s1 409348516 OBGCQKNKOQQADT-RIYZIHGNSA-N 484.340 4.336 0 40 JIAB CCNC(=O)c1cccc(CNC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)c1 505915357 MJTDNXIKMRAQOX-GOSISDBHSA-N 463.578 4.306 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCCO2 524731496 ZUDRJHZQWHPGFG-MRXNPFEDSA-N 472.449 4.386 0 40 JIAB biogenic CN1CCCCCCN(C(=O)CN2CCCCC2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582026 IAGFWOPWCHJHDX-NOZRDPDXSA-N 455.643 4.337 0 40 JIAB COc1ccc(N2C(=O)N(Cc3nc(-c4ccccc4)no3)c3ccccc3S2(=O)=O)cc1OC 1889201649 FXCUCOXADCYYGU-UHFFFAOYSA-N 492.513 4.089 0 40 JIAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cc2sc(C)nc2C)Cc2ccccc21 2037916093 NDFOXZSXDWBHOG-UHFFFAOYSA-N 456.656 4.046 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941727 SUZJLTFATOPBPZ-DEOSSOPVSA-N 484.552 4.201 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 3235495 NSZKMYBEZMYSDU-RUZDIDTESA-N 464.587 4.393 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)c1ccc(Cl)s1 3246891 MISPWBSEQGXYMH-KPKJPENVSA-N 467.996 4.406 0 40 JIAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(OC(F)F)cc1 3272717 CMQGYCUXCBDMTE-UHFFFAOYSA-N 468.865 4.068 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 3363821 QKFBRPWRLSROOK-UHFFFAOYSA-N 469.538 4.158 0 40 JIAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1c(F)cccc1Cl 3459730 KMHTVKYUPLIOGB-UHFFFAOYSA-N 459.871 4.405 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc2c1=O 6904694 SOLJEBVSUCHNSC-UHFFFAOYSA-N 451.470 4.183 0 40 JIAB O=C(Nc1ccccc1-c1nnn(CC(=O)N2CCCc3ccccc32)n1)c1ccc(Cl)cc1 8676888 NRAIVZLRUFNBTG-UHFFFAOYSA-N 472.936 4.225 0 40 JIAB O=C(Nc1cccc2ncccc12)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 8706623 BVDNVCTWYJQHET-UHFFFAOYSA-N 475.526 4.449 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 9047717 QCBALHDJOZIWPV-UHFFFAOYSA-N 475.497 4.181 0 40 JIAB biogenic CCOc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OCC 9120435 SYIQCRRFXTUTIC-UHFFFAOYSA-N 475.611 4.099 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2cc(Cl)ccc2Cl)CS(=O)(=O)C3)cc1C 9391559 IMCSAZJLNCXBDX-UHFFFAOYSA-N 450.347 4.477 0 40 JIAB C[C@H](NC(=O)CSc1ncccc1C(=O)OCC(=O)N[C@H](C)c1ccccc1)c1ccccc1 9403415 WIAVCABVSMULRG-MOPGFXCFSA-N 477.586 4.085 0 40 JIAB CC(C)N(CCn1c(SCC(=O)Nc2cccc(F)c2)nc2ccccc2c1=O)C(C)C 9508959 ZVZGXLKOBIMQAF-UHFFFAOYSA-N 456.587 4.385 0 40 JIAB O=C(Nc1cc(C(=O)NCc2ccccc2)c2[nH]c3ccccc3n2c1=O)c1ccc(F)cc1 9509196 LHGXHBBTLKNPPW-UHFFFAOYSA-N 454.461 4.102 0 40 JIAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)NCc1ccc(Oc3ccc(F)cc3)cc1)C2=O 9587014 RSAGZYOCFVLTHB-QLXKLKPCSA-N 467.541 4.371 0 40 JIAB CCc1cccc2c(C(=O)[C@H](OC(=O)CN3C(=O)NC4(CCCC4)C3=O)c3ccccc3)c[nH]c12 9670544 XPBXHDXJGGEEPE-XMMPIXPASA-N 473.529 4.062 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 9742351 PJZHRYFOZDRAOR-QHCPKHFHSA-N 467.591 4.062 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)Cc1ccsc1 9782150 MOOVHAJQGLWBAO-UHFFFAOYSA-N 456.033 4.037 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)cc2)cc1 9836459 XBXAHGYZNVPFPF-IBGZPJMESA-N 469.563 4.432 0 40 JIAB COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 9933929 GITKHRPDCWJWKF-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186803 ZDZLZDWAHPDINZ-UHFFFAOYSA-N 466.588 4.331 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1S(=O)(=O)NC(C)(C)C 10290078 YFAGVMCZXONNEI-NRFANRHFSA-N 476.595 4.492 0 40 JIAB COc1cc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 11041491 JLALYXKITUCWSF-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2cc(C#N)n(C)c2C)NC(=S)N1c1cc(C)ccc1C 12512584 KGAXAWMOVVGANU-QHCPKHFHSA-N 474.590 4.467 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 12540320 GRLDCLUEEXHTDM-UHFFFAOYSA-N 498.601 4.259 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccccc1C(F)(F)F 12604673 FNNNEUPEGWFRCB-UHFFFAOYSA-N 492.541 4.080 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nc2c1 12765777 QRTQYUMRARQPER-UWJYYQICSA-N 471.623 4.112 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 12786259 VCBOXIHKNCANKJ-GBXCKJPGSA-N 496.677 4.202 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4F)o3)CC2)c1C 12875364 WVNLRCXHURYUAX-UHFFFAOYSA-N 499.608 4.180 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 13562487 GSCFDHIZOAJHGW-QZTJIDSGSA-N 494.617 4.058 0 40 JIAB O=C(N[C@@]1(C(F)(F)F)N=C(O)N(CC2CCCCC2)C1=O)c1cccc(C(F)(F)F)c1 13776421 WBMQUKXPOBUPSM-QGZVFWFLSA-N 451.367 4.030 0 40 JIAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3cccc(Br)c3)s2)CC1=O 13944284 PVTHFBCWWZXHIH-AWEZNQCLSA-N 457.353 4.382 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 13944605 MPFLIGUSXKYXIH-QGZVFWFLSA-N 463.563 4.276 0 40 JIAB O=C(Nc1nc(CN2CCCCC2)cs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 14189992 PGICFSYOFPNTKR-UHFFFAOYSA-N 482.631 4.133 0 40 JIAB COc1cc(OC)cc(C2=N/C(=C\c3csc(N(C(C)=O)c4ccc(F)cc4F)n3)C(=O)O2)c1 15263543 HNXPJEGGCPBHCJ-OCKHKDLRSA-N 485.468 4.468 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16011784 UUOSSWBURFOJPQ-UAKAABGRSA-N 470.356 4.041 0 40 JIAB C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16951130 PJXQIBDPHKZGFT-LBPRGKRZSA-N 452.454 4.333 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)s2)c1 18478855 OMUXWALIJUCHEL-UHFFFAOYSA-N 453.637 4.463 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19499645 TVIHPTPZWFWRBM-XMMPIXPASA-N 489.599 4.019 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2c(F)cccc2F)N(C)S(=O)(=O)c2ccccc2)cc1 19936005 KBYVHHVXGYLVPJ-OAQYLSRUSA-N 460.502 4.364 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 20461969 RIALAXQUMVZSNJ-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC 21148634 CBUBWPQOGHREDN-VWLOTQADSA-N 465.550 4.468 0 40 JIAB COc1cc(CNCCCSc2nnnn2C)ccc1OCc1c(Cl)cccc1Cl 22109387 FZXPMQLYBVNQGF-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 22230219 KSNBTUZFPHDHHL-QGZVFWFLSA-N 476.904 4.468 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22429139 ZJQNDEIRDIBOPM-GOSISDBHSA-N 456.539 4.297 0 40 JIAB COc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 25164375 ZUTFSCNGVXEERS-HXUWFJFHSA-N 452.576 4.119 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)o2)sc2c1CC[C@@H](C)C2 25391318 LIAFWGLXGUWGJC-SNVBAGLBSA-N 470.341 4.201 0 40 JIAB COc1ccc([C@@H](NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c2nccn2C)cc1 29133080 KWCXTWSECYWVNT-BKMJKUGQSA-N 482.584 4.340 0 40 JIAB COc1ccc(Br)cc1CN(C)Cc1nnc(C(=O)NCc2ccc(C)cc2)s1 29937618 OCCCYRZUEGGWBP-UHFFFAOYSA-N 475.412 4.180 0 40 JIAB COc1ccc(OC)c([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)c1 32623114 LLFFXCUIBZJPDT-JOCHJYFZSA-N 493.560 4.087 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)NCCCNc1ccc(C(F)(F)F)cn1 32911981 YVEZCWUMDFQHEL-UHFFFAOYSA-N 484.478 4.248 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273934 YTCGPKNTHKQOLX-UHFFFAOYSA-N 482.993 4.433 0 40 JIAB Cc1nn(C)cc1-c1nn(S(=O)(=O)c2ccc3ccccc3c2)c(-c2cn(C)nc2C)c1Cl 36611562 DRMFKTZYMXLLBH-UHFFFAOYSA-N 480.981 4.345 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccc(C)cc3)c21 36621185 DGUOIJOXRHDTEK-LJQANCHMSA-N 463.397 4.192 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(C)c(C)c4)no3)c2=O)c1 38487309 BRYYKMJXPJFSKF-UHFFFAOYSA-N 452.514 4.484 0 40 JIAB COCCn1nc(C(=O)C(c2nc3ccccc3s2)c2nc3ccccc3s2)ccc1=O 40150554 DGTFLMBIHIVJBH-UHFFFAOYSA-N 462.556 4.124 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c(C)c1 40400208 SUOMQBIIONNBEB-HNNXBMFYSA-N 471.439 4.214 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(-c2nn(CC)c(=O)c3c2CCCC3)ccc1C 46027549 ZKCMZVPYTONONJ-UHFFFAOYSA-N 451.592 4.333 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(CC)cc2)c2ccc(C)cc2)cc1 59471896 YRQLCTZUSOTLDP-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc(F)cc1 59557242 YFWHPIZYGIEYID-UHFFFAOYSA-N 466.557 4.414 0 40 JIAB CCOC(=O)c1c(NC(=O)CNc2ccccc2N(C)Cc2ccccc2)sc(C(=O)NC)c1C 62566621 GJJDTNGWRVPTHD-UHFFFAOYSA-N 494.617 4.280 0 40 JIAB Cc1ccc(C(=O)NCCNC(=O)N(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1F 62588348 MZPAQVIVIKREPT-UHFFFAOYSA-N 485.991 4.221 0 40 JIAB CCc1ccccc1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219369 QPHUKTJSHDOYNE-UHFFFAOYSA-N 474.908 4.068 0 40 JIAB Cc1ccc(NC(=O)C(C)C)cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 69373737 HTSYVVASAMQHDK-QFIPXVFZSA-N 497.642 4.405 0 40 JIAB CC(=O)N(c1nc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)cs1)c1ccccc1F 96663502 VJSBTBWJMYQUSA-OQLLNIDSSA-N 465.553 4.033 0 40 JIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 195529237 TYELANYQHCWJKM-MPWIWIEXSA-N 454.567 4.102 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223051286 BZOHHLIZUJNTBO-NRFANRHFSA-N 452.979 4.391 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223262023 AEFQHFURSXVXNI-GOSISDBHSA-N 461.537 4.273 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1)c1ccccc1Cl 223474906 CDUYESPGIOCLHL-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224324081 IHCMAIIHGQXDJT-NRFANRHFSA-N 483.055 4.190 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1 224384214 OYWKVZLMGSEUNO-JLPGSUDCSA-N 472.570 4.338 0 40 JIAB O=C(NCc1nc(-c2cccc(Br)c2)no1)/C(=C/c1ccco1)NC(=O)c1ccccc1 224419895 NKCUDJYMMXYUNB-UYRXBGFRSA-N 493.317 4.179 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1 224488138 VGRSFNRMDINXOW-LEWJYISDSA-N 494.422 4.342 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224511065 WLROCVSINGIGPM-QHCPKHFHSA-N 478.058 4.105 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc3ccccc23)S(C)(=O)=O)c(C)c1 224683526 DWJBRSDPEPZVIF-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O 224893237 QGXPYGOZVVVMSF-UHFFFAOYSA-N 465.429 4.465 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1 224911027 WDRISTUNWLFIOZ-UHFFFAOYSA-N 465.575 4.373 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 224956640 LHYKPMINOKZSFY-INIZCTEOSA-N 466.003 4.132 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)s1 225307984 LYQAUKACHBUVFB-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB COc1ccccc1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225749032 FSBYOJFYVUDURR-UHFFFAOYSA-N 468.600 4.031 0 40 JIAB S=C(NCc1ccccc1CN1CCOCC1)Nc1ccc(Br)c(Cl)c1 225778203 AEAZGUMEHFEPSN-UHFFFAOYSA-N 454.821 4.421 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2F)c1 225938748 UXOFGBAWDUIJRT-UHFFFAOYSA-N 468.594 4.335 0 40 JIAB COc1cccc(N(CC(=O)N(C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 226059166 AJYOTUJQCPCPOV-UHFFFAOYSA-N 472.538 4.010 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082806 BEAVPIBDMSVWNY-LJQANCHMSA-N 487.419 4.319 0 40 JIAB NC(=O)C[C@H]1CN(C(=O)Cc2ccc3ccccc3c2)CC[C@@H]1Oc1cccc(Br)c1 257258339 KTKHUVBUZCVNPO-REWPJTCUSA-N 481.390 4.316 0 40 JIAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4cccc(OC)c4OC(C)(C)[C@@H]3C[C@H]2C1 257283816 OZYMFPBDNFGKBR-ZBEPJWTASA-N 488.625 4.464 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@H](Oc3cccc(F)c3)[C@@](C)(O)C2)nc1-c1ccccc1 257314836 UYRAIALOZWKBFU-RDPSFJRHSA-N 455.555 4.100 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@]3(C[C@@H](Oc4ccc(Cl)cc4)CO3)C2)c1 257324596 WPJGOQJNXOCZLK-BVAGGSTKSA-N 468.981 4.305 0 40 JIAB COc1cccc(-n2nccc2-c2nc(C(=O)NCc3ccc(Cl)cc3)c3cnccn23)c1 306139838 UBXWDQPQINMHSV-UHFFFAOYSA-N 458.909 4.174 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c(C)c1 408537562 WGVPDRWUXYJOND-UHFFFAOYSA-N 486.041 4.409 0 40 JIAB O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408640196 IAIXUKIHPDPWJH-HNNXBMFYSA-N 460.873 4.099 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 408669313 VURQVGDAVZXUIQ-JOCHJYFZSA-N 476.916 4.038 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C(=O)N1CCCC1 408693306 NKBGIEDOOCBHFS-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(OC(C)C)cc3)c2=O)=N1 408925365 JRQAYQMJSDBUKT-FQWPPLDYSA-N 496.654 4.427 0 40 JIAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409009534 GBFNBEYPHQZNAP-DEDYPNTBSA-N 477.904 4.463 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 409028290 LDNCOJDLJADDEY-CQSZACIVSA-N 491.462 4.206 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O)Nc1ccc(Br)c(Cl)c1 409215179 XXUNNMVTXGALDV-VIZOYTHASA-N 467.728 4.483 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409245451 TVDGGMUOLDWPNI-UHFFFAOYSA-N 458.967 4.398 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409358735 LMBDBSJDVKJGII-HOTGVXAUSA-N 472.014 4.412 0 40 JIAB COc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367048 BQJLBJOMNCXWRD-UHFFFAOYSA-N 480.630 4.170 0 40 JIAB CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 409367148 HECOIDNULFOXSA-UHFFFAOYSA-N 480.211 4.083 0 40 JIAB CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CC(=O)O)CC(C)C 585266764 HAJIKDNOXXPAGG-UHFFFAOYSA-N 452.599 4.071 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3cccnc3)CCO2)C1=O 643556712 PDOGVQSMJZONIT-LJAQVGFWSA-N 493.648 4.046 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(Cc2ccncc2)C3=O)c1 1565552629 QKCRSYIVLJXNJK-UHFFFAOYSA-N 485.584 4.106 0 40 JIAB COc1ccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3cccc(c3)OCC2)c(OC)c1 2037981096 UVAISUMRFZSOKM-CLJLJLNGSA-N 482.621 4.388 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)C1CCCC1 888215 ADMRRLUKOXVSGY-JWQCQUIFSA-N 464.562 4.103 0 40 JIAB COc1cc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 918823 JIQFPYYPJCZDDJ-UHFFFAOYSA-N 496.560 4.384 0 40 JIAB COc1cccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)c1 1360298 BRKCXJPSPMKTIT-HNNXBMFYSA-N 467.469 4.332 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(F)cc3)=CC(=O)N2[C@H]1c1ccc(OC)cc1 1442389 NBJWGOCILQSPEP-QFIPXVFZSA-N 495.532 4.180 0 40 JIAB COc1cc(OC)cc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 2234410 UBCOFSAHWRVVKS-UHFFFAOYSA-N 459.531 4.165 0 40 JIAB COc1ccccc1CNC(=O)c1c(N)n(Cc2ccc(F)cc2)c2nc3ccccc3nc12 2262273 PVBZMEMFRGHXRR-UHFFFAOYSA-N 455.493 4.293 0 40 JIAB CC(C)OCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2409857 JNYAYLASCBFJNI-UHFFFAOYSA-N 458.971 4.468 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1ccc(I)cc1 3312632 SIYPIOHMZUBLQG-UHFFFAOYSA-N 472.282 4.124 0 40 JIAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(Br)s1 3333472 JRTWEKWWXPDXTG-UHFFFAOYSA-N 469.316 4.249 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 3545157 LTCKRURYQHFZOD-UHFFFAOYSA-N 457.935 4.130 0 40 JIAB COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C4CCCCC4)c(=O)n2C3)cc(OC)c1 6131119 KXNULOGKBPLUFE-PKOBYXMFSA-N 494.592 4.036 0 40 JIAB biogenic,in-vitro CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 6552154 BGNGDYVINBVQHK-HSZRJFAPSA-N 465.579 4.018 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 8599841 GLKARHJTUBAFNS-HXUWFJFHSA-N 479.439 4.060 0 40 JIAB C[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 8922376 WKGYIJPAKTYYHC-DGRRWGOCSA-N 468.347 4.036 0 40 JIAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 9236321 UZCIXDWJZMILPY-OAHLLOKOSA-N 478.376 4.136 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9238044 AAFCGFHJFZCZFV-RTWAWAEBSA-N 461.522 4.491 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)c(OC)c1 9268316 ONFMZXYNDJBBDX-UHFFFAOYSA-N 491.931 4.245 0 40 JIAB Cc1c(CC(=O)Nc2ccc(Cn3cncn3)cc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 9341188 FBCCEFHVRUINDX-UHFFFAOYSA-N 458.518 4.026 0 40 JIAB CSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCCC3)n1 9409403 BUKKGHOQWOVTAZ-UHFFFAOYSA-N 474.011 4.370 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1nc2ccccc2s1 9441269 VLCMYKXERUMGCC-UHFFFAOYSA-N 459.593 4.051 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccc3ccccc3c2)cc1S(=O)(=O)NC1CCCC1 9604356 OBPMHKNETGJUPH-UHFFFAOYSA-N 452.576 4.342 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccco1 9674296 JLAHHCWPGDNEBI-RTWAWAEBSA-N 458.543 4.439 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](C)NC(=O)c3ccco3)ccc2Cl)c(C)c1 9957180 RYYPWUKPBXZCBJ-OAHLLOKOSA-N 475.954 4.108 0 40 JIAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2ccc(Br)cc2s1 10218861 QUVOUCWDCZLZLU-UHFFFAOYSA-N 457.346 4.391 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc1 11757728 ROBFKILUECOOMQ-UHFFFAOYSA-N 499.580 4.481 0 40 JIAB CCCn1c(/C(Cl)=C/c2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12602198 VAYPAHVEKCZVSU-HKWRFOASSA-N 475.998 4.213 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C[C@@H]2CCCO2)cc1 12797942 GSANXXRYMUVQOX-NRFANRHFSA-N 496.589 4.040 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1C 12910506 XNYYJZVDIOYMPF-UHFFFAOYSA-N 489.597 4.298 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13101046 OJJXKTYRDBXCFQ-GOSISDBHSA-N 495.649 4.275 0 40 JIAB CCn1c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)nnc1-c1ccc(Cl)cc1 13102153 FPZQYBUSBOFJGH-UHFFFAOYSA-N 485.418 4.406 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)s2)cc1 13145342 HYVCGIOHZGDANC-NSHDSACASA-N 486.600 4.302 0 40 JIAB Cc1cc(C)nc(SC2=C(Nc3cc(Cl)ccc3O)C(=O)N(Cc3ccccc3)C2=O)n1 13150236 ZWGOXQUHIXNDAM-UHFFFAOYSA-N 466.950 4.437 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500881 QMLNAKPFLJAXLR-AHWVRZQESA-N 486.620 4.394 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)cc1 13506897 KOKDYUCFQGYUNH-RUZDIDTESA-N 477.536 4.290 0 40 JIAB COc1ccccc1N(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccc(C)cc1 13671392 VUMILNSDVJIGII-LJQANCHMSA-N 450.560 4.177 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3ccco3)nc2c2c3c(sc21)CCC3)c1ccc(Cl)cc1 13729110 DEFBPLNFDPMBMC-UHFFFAOYSA-N 450.907 4.391 0 40 JIAB CCOc1ccccc1N1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2ccccc2)C1=O 14234202 HDCCZWNPOBWPLO-JOCHJYFZSA-N 461.543 4.047 0 40 JIAB CN(C)C(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 14250984 NSLYHIBFBQJZJI-SANMLTNESA-N 498.583 4.024 0 40 JIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)cc1 14403304 FCLVKKJLKZCYAF-FQEVSTJZSA-N 450.543 4.085 0 40 JIAB COc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)NC(=O)NC3CCCC3)c3ccccc3n2)cc1OC 15811023 GYXFCYWTKRVTSY-INIZCTEOSA-N 491.544 4.233 0 40 JIAB CCOc1cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CC)cc(OCC)c1OCC 17307130 LKKOJUWRBHBQGF-UHFFFAOYSA-N 476.595 4.237 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2 19293559 ZRVUZCBMXKKSFZ-QGZVFWFLSA-N 473.573 4.230 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 20481657 IDSYFIHBIITSIY-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)Nc1ccc(F)cc1 20574098 BKERNLSIBOJCHR-DEOSSOPVSA-N 481.936 4.397 0 40 JIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c32)c1C 20624645 JRYDRMFCVHZTIN-UHFFFAOYSA-N 473.573 4.097 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20676111 GZDWPHQSNNCVMZ-YADHBBJMSA-N 481.549 4.065 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccccc2-c2nc(-c3ccncc3)no2)cc(OC)c1OC 22461846 GPQCWUBJLMOLEF-CMDGGOBGSA-N 458.474 4.476 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 23054736 QSLLZTHZPBOERE-LBPRGKRZSA-N 465.731 4.158 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 23295576 DJVSZMQMPCXNCK-HNNXBMFYSA-N 463.456 4.090 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2c3ccccc3CC[C@@H]2C)c1 24927750 QZDMERGVAHYZOP-INIZCTEOSA-N 450.004 4.150 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1 26178390 KYSARCOJZUZDFE-SFHVURJKSA-N 478.647 4.183 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(N[C@H](c3ccc(OC)cc3)c3nccn3C)c2c1C 28620528 JFSNARCOEYTCCX-GOSISDBHSA-N 451.552 4.428 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCC[C@H]2c2nnc3ccccn23)C1 29077110 RIAFJTZVZYIDLJ-REWPJTCUSA-N 453.546 4.098 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cccc(Br)c4)CC3)n2)cc1 32891437 FNCNTZKCMGVXRU-JXMROGBWSA-N 467.367 4.165 0 40 JIAB O=C(COCc1nc2ccccc2c(=O)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 32908264 VVQPOPKARUFIHZ-UHFFFAOYSA-N 460.456 4.088 0 40 JIAB Cc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)c1 33256688 MDTMAGAUNIVQTD-UHFFFAOYSA-N 463.607 4.439 0 40 JIAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)Nc1cccc(Br)c1 35425054 GSGFPANCPPMEHF-UHFFFAOYSA-N 490.317 4.238 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 38754809 YPZQXGZHYVRQLW-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 39986690 HTYQEZUMIFZSNS-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB CCOC(=O)C[C@H](c1ccccc1)C1CCN([C@H](C)C(=O)NCc2ccccc2OC)CC1 40139329 QDFRYGPFYNDKHG-HYBUGGRVSA-N 452.595 4.149 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399527 UVXQJNKMQIYRBH-CQSZACIVSA-N 472.332 4.447 0 40 JIAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)cc1 40399862 ZWCMXCJZZZAPCY-OAQYLSRUSA-N 497.511 4.379 0 40 JIAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nnc(C3CC3)s1)C(=O)OC2 62001717 TYEYOQHAIZXQRH-LFYBBSHMSA-N 457.552 4.319 0 40 JIAB biogenic Cc1c(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)noc1-c1ccc(F)cc1 62734748 DFZMVHOONJZSOH-UHFFFAOYSA-N 479.943 4.311 0 40 JIAB CCOC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C1 68734757 LXFPODKHXRYDPX-GHTZIAJQSA-N 477.586 4.179 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Cl)c(Cl)c2)C1=O)c1cc2ccccc2o1 89904642 SRJPZEJWUYDTTG-AMXDTQDGSA-N 460.317 4.384 0 40 JIAB COc1ccc(C2(CNC(=O)Cc3c(C)n[nH]c3-c3ccc(Cl)cc3)CCOCC2)cc1 95476686 CMQCXCZNQAOAPF-UHFFFAOYSA-N 453.970 4.454 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C\c2cccs2)ccc1N1CCOCC1 96619757 XKNFRIGSCXPWCE-LUAWRHEFSA-N 499.614 4.046 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(O[C@@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 100762477 UVOFNFYZAGDDSB-JENIJYKNSA-N 479.529 4.243 0 40 JIAB O=C1[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 101070660 SEHUSYPUJNXBOD-PZJWPPBQSA-N 464.294 4.371 0 40 JIAB CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)CSc1ccc(S(=O)(=O)N3CCCCCC3)cn1)C2 102141158 ZOBRQQPYDIBLLZ-GWJPWWOOSA-N 465.685 4.069 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc(Br)c1OCC(=O)O 106681354 QMUROWHHRQQHCI-SXGWCWSVSA-N 478.320 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(F)cc2)cc1OC 113935918 QWQSJKTWAPHMFU-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 138799056 DVWSXBSVUPTOJQ-UHFFFAOYSA-N 474.941 4.362 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br 222476587 OXASNNQSKAFBIT-QGZVFWFLSA-N 469.379 4.453 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 222667168 NMHPDAZVGPOMSM-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB COc1cccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 222859553 XVTNQDYSJLVKCB-LJQANCHMSA-N 452.576 4.330 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223065066 FUHORBOWYLOGRP-IRXDYDNUSA-N 462.974 4.068 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 223120672 SBPXPKUEYQTLHG-HZPDHXFCSA-N 465.363 4.299 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 223758998 BATVWFINTZDNJJ-UHFFFAOYSA-N 492.947 4.443 0 40 JIAB C[C@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224113567 BMKHEBQRQIMFBC-OAHLLOKOSA-N 466.515 4.150 0 40 JIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224526755 LIPSQNOXMNJLSG-UHFFFAOYSA-N 476.624 4.010 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 224627430 VKUQEFRTBHNHNL-UHFFFAOYSA-N 454.514 4.364 0 40 JIAB CC(C)c1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1 224664408 BLCBIKJZUXRUCH-UHFFFAOYSA-N 453.004 4.205 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc(Cl)cc1 224672145 MRMMCFWWKPAFRN-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccccc3OC)S(C)(=O)=O)cc2)c1 224742158 KGBBEFLIQGNAMV-UHFFFAOYSA-N 454.548 4.060 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224926306 BLYQSIUWTFVJAH-XMMPIXPASA-N 487.600 4.388 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225005710 DENUJFQZIVBENJ-DLBZAZTESA-N 494.373 4.002 0 40 JIAB COc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(Cl)cc3F)CC2)c2ccccc12 225928613 YYLSBEOHMVJPGG-UHFFFAOYSA-N 462.930 4.232 0 40 JIAB Cc1cccc(C)c1N1CCC[C@@](C)(C(=O)Nc2ccc(OC3CSC3)cc2)S1(=O)=O 225951759 YCYGETGOQUSCOF-QHCPKHFHSA-N 460.621 4.125 0 40 JIAB Cc1ccc(CN(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 226017890 FUXCMERNLPHHHK-UHFFFAOYSA-N 470.978 4.265 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2c(C)cc(Br)cc2C)cc1C 226057739 KLKRIOYQKSNWSK-UHFFFAOYSA-N 483.428 4.422 0 40 JIAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500325 CMSCSGARONMOKD-GIFXNVAJSA-N 494.640 4.245 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500484 QFIAJJXIDJERQE-NOZRDPDXSA-N 472.593 4.416 0 40 JIAB CCN1CCC[C@H]1CNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 257253922 KAWFNPWJTVMZMH-QHCPKHFHSA-N 454.586 4.441 0 40 JIAB CC(=O)NCCN[C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 257302163 SBTKFIDOAGFRKT-RAKSCHNQSA-N 468.041 4.162 0 40 JIAB CN1C(=O)C2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)C[C@@H]1Cc1ccccc1 257309779 UCIGDQPCZTUFSQ-VWLOTQADSA-N 460.618 4.108 0 40 JIAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccc(Cn3ccnc3)c2)C1 257321949 WEAATQFSTGCKEV-LJAQVGFWSA-N 464.569 4.159 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260947622 WOZCNJZLDWLTFV-QRWLVFNGSA-N 465.015 4.259 0 40 JIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2)cc1 408582061 VGXXHZHYOJONEL-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667745 KIXNPSKEKGDZCQ-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408667810 RHBIAFSRZYCKQR-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 409129569 GPJQWIAVFBYPQT-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O 409231197 IJOZBBYMCUJDRJ-LFVJCYFKSA-N 455.514 4.359 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409339890 ZHXBNFMTSFWRJX-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 891203 ZRVYCROOAKLUIV-UHFFFAOYSA-N 493.585 4.228 0 40 JIAB COc1ccc(CCn2c(SCC(=O)NCc3ccccc3)nc3ccccc3c2=O)cc1OC 903451 FWLNZDZRASMCJL-UHFFFAOYSA-N 489.597 4.065 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C[C@@H]2CCCO2)c(C)c1 923562 GLGDJBIGZQGNLW-KRWDZBQOSA-N 472.640 4.182 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)cc4)cccc23)cc1 969724 FUTQNSCCQLFKJB-UHFFFAOYSA-N 498.582 4.459 0 40 JIAB O=C(NCc1ccccc1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335906 BNYISCOTQWDBSM-UHFFFAOYSA-N 455.514 4.211 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)c(OC)c1 1370862 VYSWYGYVNPSANT-UHFFFAOYSA-N 495.992 4.386 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)cc(=O)oc3c2C)c2ccccc2)cc1 2150082 MGPONLWVSKOZGE-XMMPIXPASA-N 477.538 4.343 0 40 JIAB biogenic COc1ccc(CNC(=O)c2c(N)n(-c3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 2290443 YMVRTRUPUSCGQJ-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1OC 3596392 OAQNNKSAXKZBOI-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB O=C1[C@H]2[C@H]3c4ccccc4[C@@H]([C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1)[n+]1ccccc13 5351092 MRGLZHLNBDYVNT-BPXGVECKSA-N 459.525 4.407 0 40 JIAB in-vitro COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6136702 WXJIEJURPZSLPM-UHFFFAOYSA-N 463.515 4.258 0 40 JIAB CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Br)cc1 8425771 XYXFTTCWUASWPB-PMECCGAFSA-N 483.399 4.172 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 8582795 FLHFYKNRDBZYFD-URXFXBBRSA-N 476.625 4.138 0 40 JIAB O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1ccccc1Br 8685657 YIDLUFKNUDNNSG-ZHZULCJRSA-N 479.334 4.048 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)c1 8897094 SLZRRAXPPIMGKB-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCOC(=O)C[C@@H](Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(C)cc1 8955727 YHZOGYBBFLYGQQ-OAQYLSRUSA-N 452.603 4.267 0 40 JIAB CCCCc1cc(=O)oc2cc(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)ccc12 9034110 BUSHNLZDNGEFGZ-DEOSSOPVSA-N 488.540 4.122 0 40 JIAB biogenic COc1cccc(CN(C)C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c1OC 9091576 PPDOZAZKFHBJFI-UHFFFAOYSA-N 490.025 4.474 0 40 JIAB CC[C@H](C)[C@@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C)c1ccccc1 9097626 LJCXCPGBVYQGIW-OYHNWAKOSA-N 475.383 4.185 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)nc2N)cc1 9152115 NOEAKCSRHYDRGI-UHFFFAOYSA-N 477.011 4.399 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc4c(cc32)OCCO4)cc1 9225231 FPNZXWSMXAZTGP-UHFFFAOYSA-N 485.540 4.341 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)c1ccc(-c2ccccc2)cc1 9257979 BWPSCHVSMNWNDX-WGDIFIGCSA-N 459.571 4.376 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)C[S@](=O)C3)c(C)c1 9413578 DYXMDPLIAANQMF-HHHXNRCGSA-N 491.354 4.108 0 40 JIAB COc1ccc(CCNC(=O)CCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 9434957 QINMLLLNNZJLAN-UHFFFAOYSA-N 462.546 4.360 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCC[C@@H]1c1cccs1 9468066 VVKGUSOKWPIRHN-GOSISDBHSA-N 456.545 4.255 0 40 JIAB COc1ccccc1-n1nnnc1SCC(=O)N(C)Cc1ccc(-c2ccc(Cl)cc2)o1 9512917 GRQDRADNSHRKFL-UHFFFAOYSA-N 469.954 4.335 0 40 JIAB CC(=O)c1ccc(OC[C@H](O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)cc1 9516204 IRLMLEHADSBNHZ-SFHVURJKSA-N 472.998 4.256 0 40 JIAB Cc1ccccc1OCC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569458 DGUKRJIHPPXFOR-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB COc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)c1 9639002 WAROFFICZQFCIP-UHFFFAOYSA-N 471.340 4.118 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cc(C)nn3-c3ccccc3)n2N)c1 9724302 WEOBTKLMKXAGRU-UHFFFAOYSA-N 491.621 4.228 0 40 JIAB O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 9730413 FWHVTPVVZINXDD-MZNJEOGPSA-N 499.589 4.450 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1 9750664 PQNDJPQHOOTFCN-GOSISDBHSA-N 479.558 4.451 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@@H]4C)cc2)nc(C)n1 9780997 CACBXZZEENOSNO-LSDHHAIUSA-N 452.536 4.031 0 40 JIAB O=c1c2ccccc2nc(SCc2cc3c(cc2Br)OCO3)n1C[C@H]1CCCO1 9794634 RQCDFVJPUCVVFR-CQSZACIVSA-N 475.364 4.359 0 40 JIAB C[C@@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1cc2ccccc2o1 9798086 MYCTVSGLWLJRBE-QGZVFWFLSA-N 473.620 4.362 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCC4=CCCCC4)nnc23)cc1 9831395 CCRFORYSAPVOLI-UHFFFAOYSA-N 469.589 4.340 0 40 JIAB COc1cc(NC(=O)C(C)C)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)cc1OC 9922578 VIFYLNWYDOFELL-UHFFFAOYSA-N 453.491 4.379 0 40 JIAB O=C(O)Cc1coc2cc(OS(=O)(=O)c3cc(Br)ccc3Br)ccc12 9961801 MZXOQNCRESGYAO-UHFFFAOYSA-N 490.125 4.353 0 40 JIAB CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](OC(=O)c1ccc(C)cc1)C(=O)O 9973742 GAXDKFWVKKHHLS-DNQXCXABSA-N 489.524 4.340 0 40 JIAB COc1ccc(-c2noc(COC(=O)c3cccc(NC(=O)OC(C)(C)C)c3)n2)c(OC)c1 9996171 JTEPJDOVGGSVPK-UHFFFAOYSA-N 455.467 4.458 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1C 10356799 BYMCWHMZKDLGDN-UHFFFAOYSA-N 470.522 4.139 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)N[C@H]1c1cccc(NC(=O)C(F)(F)F)c1 11552775 RPBZBQSRMGKCDA-SFHVURJKSA-N 463.481 4.379 0 40 JIAB O=S(=O)(c1cccc2c(S(=O)(=O)N3CCc4ccccc43)cccc12)N1CCc2ccccc21 11566313 NVBHNTUGSULGRX-UHFFFAOYSA-N 490.606 4.343 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1 12420838 WBGQSGUAQFXCHZ-JOCHJYFZSA-N 450.292 4.335 0 40 JIAB COc1cccc([C@H](CNC(=O)Cn2c(COc3ccccc3)nc3ccccc32)N(C)C)c1 12602992 FZORXRSUGSMAGZ-VWLOTQADSA-N 458.562 4.043 0 40 JIAB Cc1nc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2c(C)c(C)sc2n1 12770972 AXPVTPYDQABKCM-CQSZACIVSA-N 478.665 4.295 0 40 JIAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccccc1OCCOc1ccccc1 12777562 QQOFJJBGRRJZQE-RUZDIDTESA-N 464.537 4.087 0 40 JIAB O=C(CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12992315 USKAINJCEHOREV-FQEVSTJZSA-N 465.903 4.347 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13032191 ZWVOHAGDPKWLAO-RUZDIDTESA-N 489.576 4.421 0 40 JIAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 13150866 MWXUJSOAHVMPJC-RUZDIDTESA-N 466.603 4.140 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3-c3ccccc3)c2)C[C@@H](C)O1 13164429 MZEWSTMTYVWGCM-RTBURBONSA-N 451.544 4.371 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13494420 JEUGOPMBLDPOJB-OAQYLSRUSA-N 474.565 4.152 0 40 JIAB COc1cc([C@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)cc(OC)c1OC 13567532 KBGKTWXZIUUNJK-OAHLLOKOSA-N 463.408 4.063 0 40 JIAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 14275948 MKQCPACGKHRYMY-BJMVGYQFSA-N 496.397 4.427 0 40 JIAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 15010889 KNPSPVZVUOTXSM-UHFFFAOYSA-N 485.389 4.194 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CC[C@@H](c4ccccc4)C2)c2ccccc23)cc1 15023800 DYZWNUHQTLDFJS-LYZGTLIUSA-N 485.609 4.422 0 40 JIAB CC(C)Cn1c2c(c(=O)[nH]c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(Cl)c1)N2 15304765 HCRZJRGBHIRRLW-UHFFFAOYSA-N 468.785 4.038 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1 15638707 APUWGENWDSWGPE-GOSISDBHSA-N 452.942 4.054 0 40 JIAB CCCCOc1ccc(C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1 15781228 MIXCRKHLBOXNSP-HSZRJFAPSA-N 457.548 4.412 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@@H](C(F)(F)F)C1 15924968 SRUYRLYXIAHAOC-IUODEOHRSA-N 467.351 4.102 0 40 JIAB O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 15990826 JZURNMWUHJXADF-UHFFFAOYSA-N 466.559 4.071 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16001677 VSTPGKXOXGIIRZ-RJESQKRESA-N 471.944 4.233 0 40 JIAB O=S(=O)(/C=C/c1ccccc1)N1CCN(Cn2nc(-c3ccccc3F)n(C3CC3)c2=S)CC1 16344835 SBKFHLWOBIFMHN-SFQUDFHCSA-N 499.637 4.131 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16607008 RSJREVCIPSSNDG-WUJPMGLHSA-N 458.583 4.197 0 40 JIAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3cccc(C)c3)c3nc4ccccc4n32)cc1 19819436 NTYHGUNDGYAULB-DEOSSOPVSA-N 467.529 4.420 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1Cl 20006256 QTCCDBULEQLMIP-IBGZPJMESA-N 480.920 4.155 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 20009421 WUFBATYDWCJDJW-FQEVSTJZSA-N 493.412 4.208 0 40 JIAB Cc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1C 21942630 VXWDUDYWJMXSPH-UHFFFAOYSA-N 471.941 4.491 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1 22271518 UXPWKEHXYLLHAU-JOCHJYFZSA-N 476.957 4.406 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22431350 SONVAMBTQJJKCU-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 22515773 BTRBAUZDOGPULQ-UHFFFAOYSA-N 495.439 4.417 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1C 23242898 DUJZXSVCJUIPOR-HXUWFJFHSA-N 465.619 4.099 0 40 JIAB O=S(=O)(c1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCCC1 23956894 YOURSCCLYFXYPQ-UHFFFAOYSA-N 476.646 4.168 0 40 JIAB CCc1ccc(-c2csc(NC(=O)[C@H](C)OC(=O)c3ccc(=O)n(Cc4ccccc4)n3)n2)cc1 24718224 WLQVJKZWTAUSQQ-KRWDZBQOSA-N 488.569 4.162 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)ccc1OC(F)F 25295028 JSCBVANQGAKIIS-IWOOQVRJSA-N 471.464 4.130 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2[C@H]1c1ccc(C)cc1 27563972 UYTZDUGVFRHANZ-IBGZPJMESA-N 491.602 4.124 0 40 JIAB O=C(CCNC(=O)c1ccc(F)cc1F)Nc1ccc(Cl)c(-c2nnc3n2CCCCC3)c1 29715827 QXBMDVXTXBQFEH-UHFFFAOYSA-N 473.911 4.362 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 30864329 DQZLATTVNQGXPW-UHFFFAOYSA-N 495.004 4.422 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1 30873218 LOPGLRVSYGIAFU-UHFFFAOYSA-N 460.577 4.310 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640817 AMPOXDDAVFHKIM-RBUKOAKNSA-N 469.415 4.471 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C(C)(C)C)cc2)C(=O)N3)cc1Cl 35432706 XIXCUZUTJIBEIA-UHFFFAOYSA-N 474.026 4.046 0 40 JIAB Cc1ccccc1[C@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)O 35684003 PCQNTJVWMATFBB-XMMPIXPASA-N 491.569 4.338 0 40 JIAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc2c1CCCCC2 35898257 NUZUQBQXNZGNAY-GJJHYRHESA-N 467.591 4.027 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)c1 40033035 ZXTFXBHXEQMQNF-DBXPASCUSA-N 480.589 4.336 0 40 JIAB COc1ccc(Br)c(C(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)c1 40057307 VXVAYWILYQKPOM-UHFFFAOYSA-N 470.323 4.316 0 40 JIAB CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)c2)n1 40145472 HDSVFMHEXDANNE-UHFFFAOYSA-N 480.524 4.167 0 40 JIAB CCN1CCN(C[C@@H](C)CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1 40149302 WJSJRMJBGOGBEA-FQEVSTJZSA-N 470.731 4.097 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2)c1 57222753 DLQKLEZLMINQDU-UHFFFAOYSA-N 473.573 4.121 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(Cl)c3C)Oc3ccccc32)cc1 64986296 LVSUAEUQQBKHDO-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3cccc(C(C)C)c3)C3=C2C(=O)OC3)cc1 67289002 IYHCLXHZQNNCQG-QFIPXVFZSA-N 451.548 4.048 0 40 JIAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)/C=C/c4c(C)nc5sc(C)cn45)CC3)n2)cc1 71999088 IEXGXCPCZXNKTP-ZHACJKMWSA-N 490.633 4.161 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)cc1OC)c1oc(CSc2ccccc2)cc(=O)c1O 85876388 JCJKWCCJABCJOD-LJQANCHMSA-N 456.516 4.350 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc(Br)s1)c1c(O)n[nH]c1Cc1ccc(OC)cc1 96118354 HPBRFIPFSJSGGU-ZDUSSCGKSA-N 451.342 4.234 0 40 JIAB CCCCCN1N=C(C)[C@@H](C(=O)c2ccc(C(=O)[C@H]3C(=O)N(CCCCC)N=C3C)cc2)C1=O 100115861 CNQMTXVWJLZNIF-VXKWHMMOSA-N 466.582 4.101 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3ccc(C)c(C)c3)C2)cc1Cl 222537049 NHIOECKPWDRIGU-QGZVFWFLSA-N 450.988 4.029 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 223211589 KOSVAZKVVCUJOP-QHCPKHFHSA-N 456.583 4.113 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223628513 YDEUCKHYTNKVIY-LJQANCHMSA-N 459.612 4.017 0 40 JIAB CC(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3ccc(Br)cc3)n2)cc1 223634602 XWBBIYKOPNCADT-UHFFFAOYSA-N 450.358 4.242 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c(OC)c1 223655100 NTAKAMYZQHFJJB-UHFFFAOYSA-N 454.504 4.008 0 40 JIAB CCc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 223694437 VIFYCKPSZPRHNX-HNNXBMFYSA-N 476.649 4.186 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 223852527 UTLMMKMCCNDKBB-HNNXBMFYSA-N 456.530 4.301 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 224654454 FSDBYWQCLAIEBM-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)ccc21 225086208 AIQJPKRVCZTZQZ-UHFFFAOYSA-N 481.599 4.301 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1C 225261098 RMMFCRSUKCBJRT-CLJLJLNGSA-N 498.612 4.338 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccccc2)cc1C 226046439 PWVBDAFYRZYLGA-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB O=C(N1CCOC[C@@H](Cc2cncc3ccccc23)C1)C(O)(c1ccccc1)c1ccccc1 257233633 GQBBGIDVSAORGM-QFIPXVFZSA-N 452.554 4.188 0 40 JIAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1 257245265 IOSKQAKLPWZBOK-QFIPXVFZSA-N 493.011 4.132 0 40 JIAB Cc1cc(C(=O)N2CCC[C@@H](c3nccnc3Oc3ccccc3)C2)nc(N2CCCCC2)n1 257270254 MTIRTVXLTZOGRK-HXUWFJFHSA-N 458.566 4.377 0 40 JIAB CC(C(=O)N1CC[C@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2)(c1ccccc1)c1ccccc1 257294961 QWLBQTOJHUEDIM-NDEPHWFRSA-N 458.533 4.166 0 40 JIAB O=C1CCCC[C@@H]2[C@H](C[C@@H](Cc3cccc(F)c3)N2C(=O)COc2ccc(F)c(Cl)c2)N1 257316311 VFADHWQWDCUPFD-VOQZNFBZSA-N 462.924 4.268 0 40 JIAB COc1ccc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1ccnc1 257316512 VFXFBGYYRZZXJT-HSZRJFAPSA-N 483.620 4.238 0 40 JIAB CSc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408545489 RVRZAAXZDSWKTD-UHFFFAOYSA-N 490.054 4.206 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(=O)(=O)c1ccccc1 408629907 KEOZGJFAGIOFFY-UHFFFAOYSA-N 491.613 4.455 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)cc3)C(=O)[C@H]12 408657684 HLXFBBCZVQQRME-IHJXWSBQSA-N 478.932 4.146 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408665609 UGOJWKITUAUOMW-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 408695610 WTLZJBSJAZBGOZ-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB O=C(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 408920241 CQUNEXVQRKGGPF-UHFFFAOYSA-N 458.581 4.110 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 409056888 FDCIBOIQUKNFHL-VZGOGJKNSA-O 457.312 4.149 0 40 JIAB COc1ccc(C(=O)[C@H](OC(=O)CCS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 409180567 WZBNDVMYQAHXEU-RUZDIDTESA-N 452.528 4.335 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(OC)c(O)c(Br)c2Br)C1=O 409227120 OYPCXPSGZBAATO-RMKNXTFCSA-N 451.136 4.372 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)O)cc2s1)Nc1nccs1 409336275 NHVCMITZCUEORQ-UHFFFAOYSA-N 470.557 4.434 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccccc2F)c1 584906621 GAMHLGPIHDNBBN-HSZRJFAPSA-N 452.507 4.177 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1ccnc1C 585270020 AJOJRGWVSAMGEW-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB CC(C)N(CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1)C(C)C 585270995 DZGFWCDYIGWDQQ-SVBPBHIXSA-N 491.072 4.214 0 40 JIAB COC(=O)C[C@@H]1c2cc3cc(C)cc(C)c3nc2Oc2cc(C)n(CCc3cnc[nH]3)c(=O)c21 604404345 FIMCBXGRNXFJPZ-LJQANCHMSA-N 458.518 4.088 0 40 JIAB biogenic CCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(CC(=O)N3CCSc4ccccc43)C2)C1 2037873461 MCJTZOSDSFTCFW-FIPFOOKPSA-N 493.673 4.045 0 40 JIAB CCOC(OCC)c1cn(Cc2nc(-c3cc(Br)ccc3OC)oc2C)nn1 2087159640 GSCHBDTWSGKIEA-UHFFFAOYSA-N 451.321 4.133 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 884042 FHUHXJWBUKNQGI-HSZRJFAPSA-N 465.619 4.155 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3F)cc2c1 918443 QIPJMXYVFGNIIP-UHFFFAOYSA-N 466.534 4.109 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1Cl 2059940 CPIHMTFNTYOCKG-LJJBLSSYSA-N 474.969 4.215 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c(C)c1 2691058 WZOXMNUDFVOYCP-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnc3nc(C)cc(C)n23)c(Br)c1 3288184 KRGBUGDLLPJGAK-UHFFFAOYSA-N 485.205 4.305 0 40 JIAB O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]12 5520206 HRBVQTQZRSPFFC-KYPHJKQUSA-N 461.565 4.346 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6442578 OZJDBTSLXHTMKA-SSOJOUAXSA-N 472.593 4.010 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2cn(CC(=O)N3CCOCC3)c3ccccc23)c(C)c1 8589695 BTRWZBDHURZJOW-UHFFFAOYSA-N 451.592 4.156 0 40 JIAB Cc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1 8721655 JTCMQKMUUFRMKO-UHFFFAOYSA-N 453.330 4.336 0 40 JIAB COc1ccc(CCNC(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)cc1OC 8791438 HZJPGCCXJYVYOP-UHFFFAOYSA-N 495.572 4.268 0 40 JIAB biogenic Nc1c(C(=O)Nc2ccc(C(=O)O)cc2)sc2sc(C(=O)Nc3ccc(C(=O)O)cc3)c(N)c12 8892096 FGENRWABXHBCBB-UHFFFAOYSA-N 496.526 4.028 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCCC2)cc1 9097251 JSOGOCYNCVNPLX-UHFFFAOYSA-N 469.538 4.488 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccccc3OC)ccc2N2CCCC2)cc1 9116161 QGQHDSAINKYMFX-UHFFFAOYSA-N 495.601 4.286 0 40 JIAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(C)c(C)c3)c2=O)cc1 9116584 NPWWECFEVQNXRR-UHFFFAOYSA-N 483.524 4.222 0 40 JIAB CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc1OCC 9124692 BSHHMCSEBPKJJY-HSZRJFAPSA-N 471.941 4.079 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1C 9128156 QSCUXAXKIKLLFT-UHFFFAOYSA-N 490.556 4.097 0 40 JIAB CCCCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OC 9184770 YTYVDAGQBMQHRF-VWLOTQADSA-N 465.550 4.124 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(F)cc1)S2 9295015 QCKHXYCUWSDMPE-OALUTQOASA-N 461.950 4.430 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O)c1ccccc1 9426065 ORSTZXHEFSUGSW-FQEVSTJZSA-N 479.602 4.363 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)CC1 9427928 XMDKHPTZMFPDHR-UHFFFAOYSA-N 480.590 4.288 0 40 JIAB CS(=O)(=O)Nc1cc(-c2nnc(Nc3ccccc3)c3ccccc23)ccc1N1CCOCC1 9461536 FMAGPSQZTGAEEC-UHFFFAOYSA-N 475.574 4.249 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc4c(c3)OCCCO4)C2=O)cc1C 9579693 XSJUDUFOVHSGFH-NDEPHWFRSA-N 470.525 4.143 0 40 JIAB CN(C(=O)CSc1nnc(-c2cccnc2)o1)[C@]1(c2ccccc2Cl)CCCCC1=O 9580372 DMFRVKGHKSALCU-QFIPXVFZSA-N 456.955 4.374 0 40 JIAB O=C(/C=C/c1ccco1)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1 9631397 XTVYQQKGKOERGS-JXMROGBWSA-N 487.965 4.222 0 40 JIAB O=C(OCC(=O)N1CCCCCC1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl 9634525 ANBNNSDKECLWAG-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CSc1nnc(-c2ccoc2C)n1N 9666183 DVLDVMGZNDOGPC-UHFFFAOYSA-N 483.575 4.196 0 40 JIAB Cc1ccc2cccc(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)c3)c2n1 9861797 ZTVLSNKJDQYWQL-HZPDHXFCSA-N 474.966 4.214 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9974254 AAWKFWPCVAXUPK-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(SC)c3)cc2)cc1 10078089 RFUOVKKEGXMJOE-UHFFFAOYSA-N 458.561 4.235 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCc3cccc(C)c3)Oc3ccccc32)cc1 10110775 RFSWNLGREMEGSO-RUZDIDTESA-N 464.587 4.009 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(C)c2)c2ccccc21 10272452 NUWBEAVINOSHFY-MHZLTWQESA-N 487.581 4.312 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1C(=O)N1CCCCC1 10543273 OCJMJKKLRCFXGW-UHFFFAOYSA-N 474.623 4.020 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccccc1C(=O)c1ccccc1 11012944 LVJRHEWWAVQKTI-OAQYLSRUSA-N 485.540 4.343 0 40 JIAB COc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)c1 11914961 ULUMTIQACWGDOX-LJQANCHMSA-N 459.951 4.438 0 40 JIAB NC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)=NN1c1ccc(F)cc1 12739347 BIDVEASTSCXPNF-ZDUSSCGKSA-N 484.365 4.376 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)N1CCc2ccccc2C1 12772029 PRWRJMRAVZGDTQ-UHFFFAOYSA-N 458.587 4.274 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3F)C3CC3)CC2)c(C)c1 12780861 WTGKMLGGRDOIEV-UHFFFAOYSA-N 458.599 4.343 0 40 JIAB CCCOc1c(Br)cc(C(=O)OCC(=O)NCc2ccccc2C)cc1OC 12901909 OMOSBYIHFVWNPQ-UHFFFAOYSA-N 450.329 4.028 0 40 JIAB O=C(COC(=O)C1(c2cccc(Cl)c2)CCCCC1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12918580 CQJRQFBIPIBORZ-QFIPXVFZSA-N 490.021 4.305 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccccc4C)CC3)s2)cc1OC 12980762 ITIVFSYOXINESH-UHFFFAOYSA-N 451.592 4.402 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccc(O)cc4)nc4ccccc34)CC2)cc1 13006702 BLEHFAHDNBXJBX-UHFFFAOYSA-N 487.581 4.063 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4sc(C)c(C)c34)CC2)cc1 13069822 AYSPKCLYDLCPEI-UHFFFAOYSA-N 479.631 4.189 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCc3ccco3)CC2)c1C 13126488 XNLFCBYWELBVQU-UHFFFAOYSA-N 463.603 4.267 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 13127084 JDXXTVQHOBKCEI-HHHXNRCGSA-N 455.514 4.373 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13507776 SCDKWGYIQFPCMP-SANMLTNESA-N 489.572 4.241 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1 13857180 MBROZDRSPUBFLJ-UHFFFAOYSA-N 479.485 4.432 0 40 JIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(C(=O)OC)ccc1Cl 14152605 AIICXYGFYLVSMQ-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 15905550 HTWWWPYOFJLLQZ-AIIGYZBCSA-N 488.462 4.076 0 40 JIAB COC(=O)c1ccc(COC(=O)c2cccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)c2)cc1 16266131 LTULSSJAKAUTSW-UHFFFAOYSA-N 480.476 4.487 0 40 JIAB CCN(CC)C(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1Cc1cccc(OC)c1 16840543 BPZYHXGKASMKEU-UHFFFAOYSA-N 476.602 4.409 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499569 FZLSQNSESXZWHU-XMMPIXPASA-N 477.657 4.008 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)ccc3OC)c(=O)c2c1-c1ccc(OC)cc1 19819277 WYNLEVZRVBEVLS-UHFFFAOYSA-N 460.486 4.174 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19972830 CDVFBWZIZNBBBZ-RUZDIDTESA-N 485.636 4.106 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 20083665 XZOQYBOBLJGTSZ-QYOOZWMWSA-N 464.521 4.402 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccc1 20105996 PSUIWHLNLSJJQE-QFIPXVFZSA-N 468.575 4.167 0 40 JIAB CCc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 20213339 XQANAPIBEQZWFU-UHFFFAOYSA-N 465.553 4.401 0 40 JIAB CSc1nc(NCCN2CCOCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 20328177 UHHQOQRAFHHJDF-UHFFFAOYSA-N 457.669 4.393 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 20460768 XEFIKAMTSXWPGN-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4CC(=O)N(c5ccc(OC)cc5)C4)c3)n2)cc1 20900055 YJUOZGNFMLBMKU-LJQANCHMSA-N 484.512 4.412 0 40 JIAB O=C(OCC(=O)N1CCSc2ccccc21)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 21328584 FOKQEAYTPAPGQP-UXHICEINSA-N 464.587 4.064 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3cnc4sccc4c3=O)sc2c1 21353398 HGULWHHHJMYCGQ-UHFFFAOYSA-N 462.556 4.310 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(=O)OC(C)C)cc3)o2)c(OC)c1 21572695 XWSCQFDFYCGLAX-UHFFFAOYSA-N 457.508 4.050 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccc(OC)cc23)C1 22573993 PUNZGCNOQQJZBO-LJQANCHMSA-N 482.602 4.418 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181990 GXTNSQOJNGOIDL-HXOBKFHXSA-N 477.602 4.257 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606494 FUTXURKGNPYAKD-LJQANCHMSA-N 456.589 4.367 0 40 JIAB CC1CCN([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 27574489 CIHYPZMLVQCCMO-QHCPKHFHSA-N 489.707 4.055 0 40 JIAB Cc1cc(Cl)cc(C)c1Oc1ccc(Cl)cc1NCC(=O)N[C@H]1CCS(=O)(=O)C1 30497194 WRQFJTCFLAAGRH-INIZCTEOSA-N 457.379 4.118 0 40 JIAB Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3cc(F)ccc3F)nc12 33026279 RALBVJWTEOISGB-UHFFFAOYSA-N 473.526 4.374 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)ccc1OCC(=O)O 35146992 BZSQLDYCUVSAFI-MFOYZWKCSA-N 478.320 4.158 0 40 JIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 40052666 VGXBUDQCXXCWLL-UHFFFAOYSA-N 473.957 4.421 0 40 JIAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(OC)c5)no4)ccn3n2)cc1 44166440 YAFWVSRARFNLJV-UHFFFAOYSA-N 471.517 4.449 0 40 JIAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 44880105 ZYFOKDQSVRPPMV-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5ccccc5)C4)nc23)c1 49421347 LNTXPHCXFHBZNM-LJQANCHMSA-N 474.586 4.193 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(C)ccc3C)n(Cc3ccc(OC)cc3)c(=O)c21 64817235 ZQGYBXPOVXNPNU-UHFFFAOYSA-N 491.617 4.326 0 40 JIAB CCN(CC)c1nc2nc(SCC(=O)Nc3cc(F)ccc3C)n(C(C)C)c(=O)c2s1 65319444 RUZOCMMFJSGAQL-UHFFFAOYSA-N 463.604 4.458 0 40 JIAB C[C@@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)c1ccc(F)cc1 67318276 FVWDOHOUOWAGQF-MRXNPFEDSA-N 469.476 4.130 0 40 JIAB Nc1nc2c(N3CCN(C(=O)c4ccc(Br)cc4)CC3)c(Cl)ccc2s1 72230212 PZVYWOMPGPJEGC-UHFFFAOYSA-N 451.777 4.257 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 100843355 MKMDREFEKUFLHQ-ZNTNEXAZSA-N 455.536 4.229 0 40 JIAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 101416318 AUJFICOXWHPAQO-FCHUYYIVSA-N 475.892 4.064 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 107766377 HOBWSKKNQATQCU-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 223020979 XJFFUAZAPSRDHH-HXUWFJFHSA-N 457.574 4.442 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 223253572 YJGDZHHAUVLSQY-HOTGVXAUSA-N 465.363 4.299 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)S(C)(=O)=O)c1 223279563 FYNREOWTPWHSPG-UHFFFAOYSA-N 471.667 4.121 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223324250 LBWGLPMTOQIIRW-SFHVURJKSA-N 451.350 4.208 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1OC 223359712 GIJPTSRUSBBNEE-ROUUACIJSA-N 492.638 4.176 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 223565608 BPNAXIUFXJQCQY-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(C(F)(F)F)c1 223691349 ZGSQPPFCRRJGMX-UHFFFAOYSA-N 490.916 4.282 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223969143 YUDJKZRYEUXGGD-QGZVFWFLSA-N 491.426 4.342 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223982880 HSXFYNWHGULGKM-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)S(C)(=O)=O 224643393 GWADYHGUDYCBHO-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 224672447 BZXNEGHNQWOGCW-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224955388 PDDWYMIHNIISJH-VWLOTQADSA-N 477.586 4.272 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)ccc21 225115289 YOADXWHDQOYAKD-LLVKDONJSA-N 488.418 4.183 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2cccc3ccccc23)cc1Cl 226067389 HTBCQKDBOYQJLS-UHFFFAOYSA-N 460.983 4.219 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(CC)cc(Br)cc2CC)cc1 226085744 SWTWYPNMSJTMDI-UHFFFAOYSA-N 483.428 4.280 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc34)C2)CCN(C(=O)c2ccccc2)CC1 257223126 DVYLPKKUWHJKQO-QFIPXVFZSA-N 471.601 4.195 0 40 JIAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1ccc(C)c(NCc2ccccn2)c1 257296039 RAXZBCRFJKJBKX-VWLOTQADSA-N 458.562 4.056 0 40 JIAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)c3cn(C)c4ccccc34)C2)ccc1Cl 257324397 WOMUQAOKCVVTQI-VWLOTQADSA-N 453.970 4.317 0 40 JIAB CN1[C@@H](c2ccccc2)C[C@@]2(C)[C@@H](O)[C@H](NCc3ccc(OCc4nccn4C)cc3)CCC[C@@H]12 257336081 YNBMFJHRYLGLSO-BKWZJQIBSA-N 474.649 4.454 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 260752105 XLADWLXPTBJSNP-AVRDEDQJSA-N 452.576 4.127 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 408647543 UPCUDHSPHLXFOC-UHFFFAOYSA-N 453.560 4.310 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]21 408660370 LBLUJTBLGWXICP-DCZDKMHXSA-N 499.350 4.491 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1c(CC)cccc1CC)N1C(=O)c2ccccc2C1=O 408660396 LERVBVCPCVQTHM-NRFANRHFSA-N 450.535 4.148 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408665373 LPNAHMFVBZCUML-UHFFFAOYSA-N 480.439 4.173 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1OC(C)C 408824609 INAWBAGHGCBDSS-YJADQXIJSA-N 497.016 4.239 0 40 JIAB O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408964552 UZLFSANGDGWRDI-UHFFFAOYSA-N 457.777 4.142 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 409028931 UGWZEDUNHZLTSJ-OAHLLOKOSA-N 489.034 4.082 0 40 JIAB O=C(NCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409392915 TXGSAXNWZWQAGL-AWEZNQCLSA-N 461.798 4.364 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc(C)c1Cl 2037912010 BKBQKSSXDJOIIL-OAQYLSRUSA-N 459.942 4.220 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3)nc3c(c2=O)SCC3)cc1 755472 GDWDBWFYJHTDGG-UHFFFAOYSA-N 457.552 4.149 0 40 JIAB COc1cc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 1335200 XHTLIEYYDJAOFC-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)o1 1339170 IGCQSBKAIQKPTN-VWLOTQADSA-N 487.491 4.156 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 1375416 PHDDVFPZHUJMIQ-FCHUYYIVSA-N 466.630 4.409 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2092514 PAIXPOSSYWYDRA-HNNXBMFYSA-N 477.966 4.370 0 40 JIAB biogenic Cc1coc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc12 2137716 GJFXGPUGMSZGLM-JOCHJYFZSA-N 488.496 4.088 0 40 JIAB biogenic CC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2427521 XOKSRIUGVHNQJK-UHFFFAOYSA-N 476.543 4.382 0 40 JIAB CCc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccc(OC)c(OC)c3)ccc2F)cc1 3024713 ULGDJJKEBOPQSL-UHFFFAOYSA-N 486.565 4.179 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCOc1ccc(Br)cc1 3312331 PIWJTQGJVPVLCW-UHFFFAOYSA-N 451.320 4.324 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 3437662 KWODQUCELGLRBM-HXUWFJFHSA-N 460.914 4.474 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2N2CCOCC2)nnc1-c1cccs1 3459481 JTLVQUYUVUQPRR-UHFFFAOYSA-N 464.016 4.247 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 3514660 SXXWKMHAGUWOIP-HNNXBMFYSA-N 477.517 4.051 0 40 JIAB C[P@](=O)(CCCCN1C(=O)c2ccccc2C1=O)OCCCCN1C(=O)c2ccccc2C1=O 3851921 YCYHQRJUQUTZHN-UUWRZZSWSA-N 482.473 4.064 0 40 JIAB biogenic CC[C@@H](C)NC(=O)c1cnn2c1N[C@@H](c1cc(OC)c(OC)c(OC)c1)C[C@@H]2C(F)(F)F 6631950 GINCKGZIJXUHEG-JDSLSITLSA-N 456.465 4.098 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8431728 OQIPVORVUNUSQS-SAPNQHFASA-N 460.555 4.149 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2N)cc1 8724014 NIBCFBWKUBUMMQ-UHFFFAOYSA-N 459.575 4.056 0 40 JIAB O=C(CN1CCN(c2ccccc2F)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1 8844405 JCVQCMIZSIOPQM-UHFFFAOYSA-N 475.495 4.499 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)c2cc(C)n(CCc3ccccc3)c2C)C1=O 8895546 CCCGFFGBKVAIFQ-MUUNZHRXSA-N 473.573 4.092 0 40 JIAB O=C(CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(Oc2ccccc2)cc1 9051575 VIFDOHPLUYPQHO-NRFANRHFSA-N 473.485 4.047 0 40 JIAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)CC1 9062907 VHGVJKWESAQNFJ-UHFFFAOYSA-N 455.624 4.020 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCN(Cc2c(F)cccc2Cl)CC1 9063722 RZHFUFKEAHGIOS-UHFFFAOYSA-N 480.005 4.114 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)NCc1ccco1 9111848 AFKAUFZXBBRIHF-MRXNPFEDSA-N 452.511 4.375 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)c1 9227531 GZVBAONBILUWMW-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238544 ZSVDHSSCHZDQAW-FGZHOGPDSA-N 459.550 4.468 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)NN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 9256836 NZSUALJASOXJDU-UHFFFAOYSA-N 496.523 4.011 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CCC(=O)N3CCC(c4ccccc4)=N3)cc2)cc1 9335583 TVLSBFNCVFMNNF-UHFFFAOYSA-N 470.529 4.303 0 40 JIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(OC)cc4)n[nH]3)n2N)cc1 9446951 CPAFKBUUMPFMPK-UHFFFAOYSA-N 477.594 4.131 0 40 JIAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9467656 CWCOLSFKHJWGDY-ZDUSSCGKSA-N 462.622 4.000 0 40 JIAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)N1CCN(C(=O)c2ccco2)CC1 9508597 CBNBVNPFUSTAGS-UHFFFAOYSA-N 464.572 4.028 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(Br)o4)cc3)CC2)cc1 9526221 UZUFPRPOMGBXDD-UHFFFAOYSA-N 484.350 4.265 0 40 JIAB CC1CCN(Cc2csc(NC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)n2)CC1 9609596 DZPXHDLUCLUBDQ-UHFFFAOYSA-N 459.575 4.326 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)c1 9832070 JOQNHFNSDQSAQU-UHFFFAOYSA-N 467.994 4.113 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1 9892379 FFOXTPKYCHYJHQ-QFIPXVFZSA-N 463.534 4.280 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3CCCC3)c(S(=O)(=O)NCCC)c2)cc1 10009935 CBEPNHYPUCSTFL-UHFFFAOYSA-N 487.622 4.184 0 40 JIAB O=S(=O)(c1ccc(SCc2nc(-c3cccc(Br)c3)no2)nc1)N1CCCCC1 10864361 KDMAVXRYEBUAJQ-UHFFFAOYSA-N 495.424 4.361 0 40 JIAB Cc1cccc2c(=O)n(CC(=O)NCc3ccc(-c4ccc(Br)cc4)o3)cnc12 11482853 CCEIZVVMFGEHOS-UHFFFAOYSA-N 452.308 4.044 0 40 JIAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)C1CCN(C(=O)Cc2ccc(Cl)cc2)CC1 12389612 YKMMCVOTILFPJG-UHFFFAOYSA-N 455.961 4.409 0 40 JIAB C[C@@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1nc(-c2ccccc2)cs1 12425148 FWGOVFDDQBCDRX-FZKQIMNGSA-N 453.545 4.183 0 40 JIAB Cc1ccc(NC(=O)c2ccncc2)cc1S(=O)(=O)Nc1ccc(I)cc1 12526011 CVQGKGZKJCWKTI-UHFFFAOYSA-N 493.326 4.048 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1 12756668 KNXPZRYYWINKFQ-GOTSBHOMSA-N 458.002 4.056 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N(C)C 12778956 JVVCSDLNSPVHOY-FPOVZHCZSA-N 466.409 4.176 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12804750 UOUJSUQFNJPFGM-LXBYWAOQSA-N 451.611 4.298 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H](Sc2nnnn2-c2ccc(Cl)cc2)c2ccccc2)cc1 13028298 FZVQUCBSWBKSCX-OAQYLSRUSA-N 486.022 4.436 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13506598 MKRVFYRPNVUUSD-VWLOTQADSA-N 477.536 4.290 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1 13506997 JRONKZNPKXTYHM-VWLOTQADSA-N 477.536 4.290 0 40 JIAB CCN(c1ccc(C(=O)NCCCN2CCC(C)CC2)cc1)S(=O)(=O)c1ccc(SC)cc1 13632002 OTYJRDFEQDFMSM-UHFFFAOYSA-N 489.707 4.476 0 40 JIAB COc1ccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)cc1 13635751 NCHBSZYJUQLSHC-UHFFFAOYSA-N 452.312 4.432 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(Cc4ccccc4)nn2c(=O)n3CC(=O)c2ccccc2)CO1 13692725 VCLUGOSMQJDCPM-UHFFFAOYSA-N 484.581 4.431 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 13858203 HRCUAOCHTVWFPT-UHFFFAOYSA-N 475.929 4.272 0 40 JIAB Cc1ccc(Cn2cc(Br)c(NS(=O)(=O)c3cccc4cccnc34)n2)cc1 14235526 VFTLPQZKKKFTCB-UHFFFAOYSA-N 457.353 4.351 0 40 JIAB O=C(Cn1c(-c2cccs2)n[nH]c1=S)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 14250931 SJLCJOWDMNGTDB-UHFFFAOYSA-N 468.604 4.295 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 14369795 CESFSPHCUWEFFZ-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CCOc1ccc(Nc2ncccc2C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 14642860 NMJWNSXSMBLFJO-UHFFFAOYSA-N 450.882 4.242 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCCN3[C@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@H]2C(=O)N1c1ccccc1 14944840 XBBKJXQYCRFCCP-HNRABGRISA-N 495.554 4.242 0 40 JIAB CC(C)[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1ccc(F)cc1 15517528 BYOGYTHDEWFJGC-HSZRJFAPSA-N 465.525 4.472 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)ccc1OC 16681851 VDZUUQOZXBOYIK-UHFFFAOYSA-N 472.950 4.130 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)C1CCCCC1 16837510 ZAUQOUGSWNSVRM-UHFFFAOYSA-N 452.573 4.042 0 40 JIAB COc1cc(-n2ccc3c(cnc4c(-c5ccc(F)cc5)c(C)nn43)c2=O)cc(OC)c1OC 19821349 PXHYXLDABNDYTJ-UHFFFAOYSA-N 460.465 4.174 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009743 QTPDIDBLKQCDEG-FQEVSTJZSA-N 488.993 4.276 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc(F)c(F)c1F 20022353 PHLCBLJARBORGY-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20219654 IHPBUFSLGQCRRG-DEOSSOPVSA-N 460.574 4.358 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c(OC)c1 20449598 LNKRCTCDHPMPKN-HNNXBMFYSA-N 470.522 4.235 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)Nc1ccc(Cl)cc1 20574073 ZLSZTQGKGHCLTM-DEOSSOPVSA-N 481.936 4.397 0 40 JIAB CCc1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1 21942660 OJNNMOZNJFHFNR-UHFFFAOYSA-N 471.941 4.437 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 22229895 FMUDRAZGIDMEFD-KRWDZBQOSA-N 476.904 4.468 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22276905 UPIKAXJQUUPSBK-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1 22372353 MKMGCCNUHJUKDP-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)c1ccc(F)cc1 22537433 CETZTSRBBQIFKR-MRXNPFEDSA-N 488.968 4.487 0 40 JIAB Cc1ccc([C@@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698281 ACDSTCSZRMCSOQ-MHZLTWQESA-N 470.573 4.119 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1Br)N1CCN(Cc2ccsc2)CC1 22914766 CGUTWNRDNFVUEJ-CYBMUJFWSA-N 487.261 4.418 0 40 JIAB COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)cc1 23080694 WMJBQDIMZCXAKD-UHFFFAOYSA-N 472.472 4.301 0 40 JIAB O=c1c(-c2ccccc2)coc2cc(OCCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc12 23127112 MYYFTXDEUWGRON-PZJWPPBQSA-N 454.526 4.120 0 40 JIAB O=C(CCN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(Br)cc1 23508219 LKTZQDRXJLFHIX-UHFFFAOYSA-N 487.419 4.182 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(C)cc4Br)CC3)n2)cc1 24922862 AAYWUCZRJUIAFA-JXMROGBWSA-N 497.393 4.174 0 40 JIAB Cc1oc(-c2ccccc2)nc1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 26046089 SDDGXXMISZVSSH-UHFFFAOYSA-N 482.606 4.072 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)n1Cc1ccccc1 32479381 ZIQOFMFVSMUYNM-UHFFFAOYSA-N 473.606 4.351 0 40 JIAB CCCn1nc(C(=O)O[C@@H](C)C(=O)c2cc(C)n(Cc3ccco3)c2C)c2ccccc2c1=O 32910793 JLWSJHNJQYHEAF-SFHVURJKSA-N 461.518 4.294 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088689 FMPBITFGQTVYNO-INIZCTEOSA-N 463.559 4.273 0 40 JIAB Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)c1 38652221 GJVPITMPLHWHPZ-UHFFFAOYSA-N 455.605 4.128 0 40 JIAB COc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)c1 38653431 WADGUAFQYKKIEW-UHFFFAOYSA-N 462.531 4.135 0 40 JIAB Cc1cccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2)c1 39772344 IBTZCWMIKAXGMN-UHFFFAOYSA-N 455.624 4.020 0 40 JIAB CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cc(C)ccc1OC 39985670 QXFIIWCQZCAXOU-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 40049139 UTHXMMXTLXOJSF-XMMPIXPASA-N 455.518 4.498 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC 40288389 RUJJITPMRWLFEM-LEWJYISDSA-N 451.548 4.326 0 40 JIAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4C)no3)c2=O)cc1 48986396 OGUSJUWUFAUHNR-UHFFFAOYSA-N 460.515 4.019 0 40 JIAB COc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421145 SNCFYTIRDFDUHQ-IBGZPJMESA-N 474.586 4.193 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4OC)cc3)cn2)cc1OC 49421801 KQJDSXBYLRRTCW-UHFFFAOYSA-N 486.528 4.462 0 40 JIAB Nc1nc(CN2CCN(c3ccccc3)CC2)nc(Nc2ccc(Oc3ccccc3)cc2)n1 54274410 BENIVNISRJAMHO-UHFFFAOYSA-N 453.550 4.312 0 40 JIAB COc1ccc(Br)c(C(=O)N2CCN(c3c(C)nn(-c4ccccc4)c3C)CC2)c1 56907901 RURKAVSQKUXQDG-UHFFFAOYSA-N 469.383 4.223 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)cc2c1 57584868 HGKAAADCKSKKKY-VWLOTQADSA-N 456.594 4.479 0 40 JIAB O=C(c1cnc2scc(-c3ccccc3Cl)n2c1=O)N1CCN(c2ccccc2)CC1 64788016 GQKRCTUGQKSWJF-UHFFFAOYSA-N 450.951 4.039 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 67255371 LJMMOVWQBHIMNJ-UHFFFAOYSA-N 474.373 4.437 0 40 JIAB Cc1cc(C)n(-c2ccc(N3CCC(C(=O)NCc4sc(-c5cccs5)nc4C)CC3)nn2)n1 90592796 OUBOTPWTYPUPOP-UHFFFAOYSA-N 493.662 4.305 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 96221705 CXORHCSVIGDORS-HSZRJFAPSA-N 458.514 4.344 0 40 JIAB biogenic COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(F)cc2)cc(OC)c1OC 96335948 SERUDIVSEZFMDA-SQJMNOBHSA-N 491.471 4.490 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(Cl)c(C(=O)O)c1 107923297 UFUVSKPDJANJAQ-UHFFFAOYSA-N 465.918 4.468 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3ccccc3)C(=O)Nc3ccccc3)CC2)cc1 215731788 DLSCCZQJJMVOBL-LHLOQNFPSA-N 453.542 4.260 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Br 222522097 YQVUBOCLDXQFBP-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2C)cc1 222689677 GXSGGCMWMMXHJG-SFHVURJKSA-N 466.559 4.366 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)c2ccccc2O1 223329407 DSZHXRUGKYQYHF-FQEVSTJZSA-N 462.637 4.373 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1NC(=O)C(C)C 223800063 DUSMFUOUQNGQIZ-UHFFFAOYSA-N 461.653 4.131 0 40 JIAB Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 224114544 GJJRORJKSIUQJM-UHFFFAOYSA-N 468.600 4.085 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224227595 FLGVQBKXBOKWKV-IBGZPJMESA-N 483.428 4.108 0 40 JIAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 224508095 XHJQRTQUAHCJIT-SANMLTNESA-N 494.613 4.017 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2cccc(Cl)c2)cc1 224878814 HHNKZSDLGLYHIG-UHFFFAOYSA-N 483.055 4.336 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1cccc(Cl)c1Cl 224900491 YOFNSRPKWXMALD-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CC(C)(C)c1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 225185061 DYLWIQSLKWRUGY-UHFFFAOYSA-N 495.026 4.099 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1NC(C)=O 225315949 VQGBQECTHLHHIW-LQGLAIQGSA-N 491.617 4.206 0 40 JIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c1C 225451475 DOXBMKZNWRBNFI-PKTZIBPZSA-N 483.663 4.377 0 40 JIAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1CCOC 225545876 VSTVLKGJLMCWJF-DQEYMECFSA-N 477.634 4.093 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(OC)cc1 225642901 ZGMHQQOKRWRCIP-XMMPIXPASA-N 466.965 4.114 0 40 JIAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccc(I)cc1 225739432 AZKJENDUNNFWFL-UHFFFAOYSA-N 483.103 4.007 0 40 JIAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)c1 257201317 AHDNEFFYRSMMSN-IBGZPJMESA-N 452.518 4.449 0 40 JIAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1 257240348 HTCCHBQHGCTFIP-HXUWFJFHSA-N 491.824 4.372 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 260925528 VCJKSLANMZBFMK-SXSPYAJSSA-N 463.559 4.280 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 408609936 SOQJBFMKYLKEBY-OAQYLSRUSA-N 466.603 4.290 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OCC 408698697 RLZYEASANFNZHT-UHFFFAOYSA-N 454.548 4.215 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 408701449 YDZJCUBDRDCUEQ-UHFFFAOYSA-N 474.579 4.079 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)[C@@H](C)NC(=O)Oc1ccccc1 408737237 MPZNDRUCKDBNIO-CQSZACIVSA-N 471.535 4.043 0 40 JIAB CC[C@H](C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409091883 SVUPFEUPQJPJPK-AWEZNQCLSA-N 473.820 4.208 0 40 JIAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409222728 DUJBIENNOPMDKW-ZDLGFXPLSA-N 459.321 4.327 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409359041 VNOSJSXNHCLKDA-LJQANCHMSA-N 480.619 4.283 0 40 JIAB Cc1nn(C)cc1CCC(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912807 KTJUTPIVQWJCEK-UHFFFAOYSA-N 495.712 4.431 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nnc2-c2ccccn2)cc1 2214481 WYJFUTCSUKBTIS-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB COc1ccccc1CCNC(=O)c1c(N)n(Cc2ccccc2)c2nc3ccccc3nc12 2281228 XJNDYFUQFPIZMD-UHFFFAOYSA-N 451.530 4.196 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2350499 MBCURDRBKZMRHT-QFIPXVFZSA-N 469.559 4.033 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2 2459520 ZVRAPYPBOQXFOO-UHFFFAOYSA-N 477.970 4.413 0 40 JIAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O 2661741 HNFPHRDBTIOMJO-DYZYQPBXSA-N 451.367 4.163 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)cc1 2723498 SZCXNOMNBFVNRN-UHFFFAOYSA-N 490.541 4.139 0 40 JIAB aggregator COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 3012927 QSKBUYIJDFFUMW-OXQOHEQNSA-N 475.471 4.107 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2ccccc2Cl)CC1 3307010 KCONFCSSGDLSRL-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB CC(=O)c1sc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c(=O)c2c1C 3332847 ZYQXKXYEUYHQBD-UHFFFAOYSA-N 451.577 4.305 0 40 JIAB COc1cc(N[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(OC)cc1NC(=O)c1ccccc1 3349536 LDRUMJHQHGYUQX-OAHLLOKOSA-N 463.490 4.124 0 40 JIAB COc1cccc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C)c1OC 3454875 KWTWKXBQUZJSMC-UHFFFAOYSA-N 478.574 4.393 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 3501949 BUIBGYOENHIGIY-UHFFFAOYSA-N 479.533 4.332 0 40 JIAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)Nc1ccccc1 3514574 MDNUDFXIDOLASD-KRWDZBQOSA-N 486.977 4.345 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)nc1C 6177861 ZGAWFDOYBYDDMD-UHFFFAOYSA-N 455.565 4.090 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)Nc1cccc(Cl)c1)OCO3 6445303 BBJATYXMUUJZIC-SFHVURJKSA-N 471.966 4.288 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1 8927347 LVTDXSJTIBPOAL-LJQANCHMSA-N 477.538 4.363 0 40 JIAB O=C(CSc1ccccc1C(=O)NCc1ccc(C(=O)N2CCCCC2)cc1)NCc1ccco1 9054301 QYDPIMSQYHQNNT-UHFFFAOYSA-N 491.613 4.244 0 40 JIAB CC[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1F 9095888 WGGHYPPUZUUJHZ-SFHVURJKSA-N 475.977 4.090 0 40 JIAB Nn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccc(OC(F)F)cc1 9172840 FUZPIGJCJCVUDE-UHFFFAOYSA-N 475.521 4.432 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(N)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1Cl 9288454 NYRMQFJMWIBCJU-UHFFFAOYSA-N 494.356 4.154 0 40 JIAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9309630 PRZJRQGKRSDGEK-JWQCQUIFSA-N 453.502 4.293 0 40 JIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccccc1Cl 9569055 GNVBLZVRQCWGMP-UHFFFAOYSA-N 460.346 4.062 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)c3nnc(-c4cccs4)o3)nnc2N2CCOCC2)cc1 9609743 IFLRKVYHEPDKHR-HNNXBMFYSA-N 454.581 4.377 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccccc2I)c(C)n1Cc1ccco1 9633226 OKNMVYHPLQBRNM-UHFFFAOYSA-N 463.271 4.391 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 9643890 NIUYSFOHIKUIBA-UHFFFAOYSA-N 477.517 4.090 0 40 JIAB COc1ccccc1[C@H](CNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl)N1CCCC1 9731533 UKUFGQLOWZNTLB-FQEVSTJZSA-N 464.957 4.020 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)ccc1Cl 9779672 QORYSZAQCLEFFA-UHFFFAOYSA-N 465.000 4.065 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)n1 9784964 SRNOSKFPZCCQML-UHFFFAOYSA-N 479.971 4.184 0 40 JIAB CCCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1 10082979 BTNINARKGODEEZ-NRFANRHFSA-N 499.658 4.066 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(=O)[nH]3)[C@H](c3ccc(F)cc3)C2)cc1 10186322 LXJBQUWFDJRZJM-NRFANRHFSA-N 466.538 4.004 0 40 JIAB O=C([C@H]1CCCN1S(=O)(=O)c1cccs1)N(Cc1ccccn1)c1nc2ccccc2s1 10187125 PEZMRXHILLEFGP-GOSISDBHSA-N 484.628 4.139 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 10296263 XKRPCYFWXRJQLR-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB O=C(Nc1ccc(OCC(F)(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 10979819 PZBSEVITZMMJHS-UHFFFAOYSA-N 494.447 4.410 0 40 JIAB C[C@H](c1ccc(F)c(F)c1)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12517291 LRMXDLCFQZXXNG-CQSZACIVSA-N 457.443 4.452 0 40 JIAB NC(=O)[C@@H]1CN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c2ccccc2O1 12585913 UTOGZIIGDAPPRU-FQEVSTJZSA-N 453.951 4.183 0 40 JIAB C[C@H](c1nnc(SCC(=O)c2cccc(N3CCCC3=O)c2)n1-c1ccc(F)cc1)N(C)C 12595334 VCUKBUXIZKQWBL-MRXNPFEDSA-N 467.570 4.131 0 40 JIAB COC(=O)c1cc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)oc1C 12606730 CNGRHCCOWKEJDN-UHFFFAOYSA-N 460.515 4.073 0 40 JIAB O=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 12641530 JVBPSXVBWSETAQ-RUZDIDTESA-N 494.611 4.188 0 40 JIAB COc1cccc(CN(C)C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)c1 12749735 NAYQDWMBPZQXLH-UHFFFAOYSA-N 459.999 4.465 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3ccccc3SC[C@]3(C)NC(=O)NC3=O)ccc2OC)cc1 12793041 IOAOSDAVXMBNFF-SANMLTNESA-N 491.569 4.313 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2ccccc2c1 12822210 UBKIBWBJMHNASO-INIZCTEOSA-N 458.530 4.396 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12998369 AZCHJKSPBPADRE-UHFFFAOYSA-N 456.347 4.048 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 13028489 AMPPMZUIJFFCCQ-AREMUKBSSA-N 469.589 4.425 0 40 JIAB CCOc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 13131335 ZLSSQVMQYUSVIJ-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ncnc3c2oc2ccccc23)CC1 13165222 QZDGZUVMHXTBSK-NRFANRHFSA-N 450.926 4.456 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13499091 MLINFAAKWWNNAF-OFVILXPXSA-N 490.608 4.151 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)c1ccco1 13508228 OOZPRMAYPKANBE-XMMPIXPASA-N 497.979 4.475 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(=O)N1CCC(C)CC1 14397869 VRVZLAYYYBREFR-UHFFFAOYSA-N 467.385 4.131 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001467 QVQZBZKNTZZNHW-FXKZBUDASA-N 490.774 4.386 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 16639006 HESWSZDFQFIMJW-UHFFFAOYSA-N 497.013 4.345 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccc(C(C)C)cc2)c2sc3nc(CC)nn3c2O)CC1 16690232 CKDRUPNRDOVJQJ-IBGZPJMESA-N 457.600 4.046 0 40 JIAB Cc1cc(N(C)C)nc(Nc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)n1 17013701 NWKKXXJHCBWWLV-UHFFFAOYSA-N 462.373 4.158 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccc(OC)c(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936063 JXYWPXYQHPZJPH-QFIPXVFZSA-N 484.574 4.103 0 40 JIAB COc1ccc(CCNC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1OC 19939252 VEFQFDPSHWZBNH-UHFFFAOYSA-N 450.379 4.087 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(F)c1F 20010974 FMJQQJUFEFHSFE-UHFFFAOYSA-N 452.429 4.073 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c1 20450763 HABFDFBDQAPNLC-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 20970241 AFBCXPVITLNJLW-UHFFFAOYSA-N 455.543 4.097 0 40 JIAB COc1ccc(C(=O)CSc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)c(OC)c1 20981836 CHCBOMUOODKEDC-UHFFFAOYSA-N 486.553 4.334 0 40 JIAB CCOC(=O)c1ccc(OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 21316315 OBDVRJVLCLKHIT-UHFFFAOYSA-N 453.516 4.308 0 40 JIAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccc(Cl)cc3)c12 21540892 QSZXKXBWGSVOGU-UHFFFAOYSA-N 495.004 4.352 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1C 22268320 RWGOYGHTFZHMKN-JOCHJYFZSA-N 456.539 4.061 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 22431580 FGYUHOZYLFEUMX-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB Cc1cc(S(=O)(=O)N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)ccc1Br 23025896 VYVQBVSKIOYSGO-UHFFFAOYSA-N 463.397 4.003 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1c(CN2CCC(C)CC2)nc2sc(C)c(C)c2c1=O 32747314 BZKRPVJDKHGLMK-UHFFFAOYSA-N 496.633 4.122 0 40 JIAB COc1ccc(C(=O)N2CCCCC[C@@H]2c2cccn2C)cc1S(=O)(=O)NC1CCCC1 32841740 HMVMPZGRSXSBMB-OAQYLSRUSA-N 459.612 4.012 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 32894874 JLGQPIHJQVLRAE-BWKNWUBXSA-N 493.512 4.311 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc2s1 32996126 KWBVZAWHGUKMCX-UHFFFAOYSA-N 480.981 4.134 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3cccc(C)c3n2)cc1 33067879 HFXRAFGDTLHFEM-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB COc1cccc(CNC(=O)CSc2nc(-c3sc(-c4ccccc4)nc3C)cc(=O)[nH]2)c1 33170070 JQJJTDARQIZYQV-UHFFFAOYSA-N 478.599 4.286 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 35200047 NWQHHHKSSKASLV-AWEZNQCLSA-N 473.396 4.352 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCCCCC3)c(Cl)c2)cc1 38556564 ZFSONPWMTLKBID-UHFFFAOYSA-N 466.987 4.321 0 40 JIAB CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 39985897 YFXRBTVXACOZIN-UHFFFAOYSA-N 487.419 4.366 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NCc1nn(-c2ccccc2)c2c1CCC2 40155977 KIXKZOQXNHFAPN-FQEVSTJZSA-N 492.645 4.163 0 40 JIAB Cc1ccc(C)n1CCCOC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 62639888 DMMHKHUPCWYIIM-UHFFFAOYSA-N 472.529 4.158 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3ccc(C)cc3C)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286991 RMHWPUAKIJPXRH-RUZDIDTESA-N 494.661 4.019 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1OC 67689534 FGDPVHVFRYWZPF-UHFFFAOYSA-N 481.599 4.449 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1OC 69415525 CHWLZLIWXVXOED-QFIPXVFZSA-N 458.002 4.111 0 40 JIAB C[C@@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ccc(CN2CCCCCC2)cc1 71842685 UQOVKFRRZCRPMF-MRXNPFEDSA-N 478.456 4.321 0 40 JIAB O=C1/C(=C\NC[C@@H](c2ccco2)N2CCOCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1 96505978 NGOSBRJZZRHDMW-AEUZFIIDSA-N 477.948 4.124 0 40 JIAB CCOc1ccc(CC(=O)NC2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)cc1OCC 98212760 GBPZIMZSZFGECT-UHFFFAOYSA-N 478.593 4.210 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 166821659 QOFNZKOXAMPQSW-GOSISDBHSA-N 487.394 4.472 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 222707050 BYINCQWLMSVBFB-LJQANCHMSA-N 462.571 4.185 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223123256 KFTDVDORPCEHQX-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(Sc3ccccc3)o2)N1CCN1CCOCC1 223156157 GJEYWIOEBDGIIH-PKTZIBPZSA-N 466.632 4.131 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C(C)C 223306656 OVKBPVWZGJNSRH-OAHLLOKOSA-N 454.539 4.049 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1C(C)C 223379517 CBYCEKTUCLOHFD-QZTJIDSGSA-N 462.612 4.168 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](c1ccccc1)c1ccccc1C 223382423 OXURLEFSLSUEGQ-RPBOFIJWSA-N 466.603 4.454 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)c1 223467589 DKZUHUHIMRDQSN-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223574265 DTAQVWWKPDDANH-MUUNZHRXSA-N 490.600 4.387 0 40 JIAB O=C(CCc1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224424225 NOOWKWWEVMOELW-UHFFFAOYSA-N 485.433 4.296 0 40 JIAB CCCC[C@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 224519017 DGIZSDGFGWEFHY-CYFREDJKSA-N 474.623 4.293 0 40 JIAB C[C@H](CNC(=O)c1ccc(CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1)c1ccccc1 224891988 QINNGUUNDNEWDU-QGZVFWFLSA-N 458.530 4.465 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(F)c(Cl)c1 225058236 QQIRDTLRKPTXEF-UHFFFAOYSA-N 454.951 4.234 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)S(C)(=O)=O 225684825 ICICPPOFJLQMHH-UHFFFAOYSA-N 456.589 4.392 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O 225855490 LRZVGGBSILAVLO-KRWDZBQOSA-N 465.000 4.350 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CC(C)C)cc1 225868228 SLTCVROIQSCIIW-UHFFFAOYSA-N 471.579 4.479 0 40 JIAB NC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1 226334421 YBZBNALRGVIJGH-XBXARRHUSA-N 458.093 4.131 0 40 JIAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)sc2ncn(C)c(=O)c12 257234106 GSDJPDGZDOKTLY-INIZCTEOSA-N 466.538 4.041 0 40 JIAB O=C(CN1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccnn1C1CCCC1 257289116 PXARUTNXMRVPJZ-XMMPIXPASA-N 471.989 4.472 0 40 JIAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(F)c2)C1)N1CCOCC1 257302491 SDCUWPAPVPPCIL-VWLOTQADSA-N 474.960 4.029 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1C 408555822 GQFLHUHULMZZRW-UHFFFAOYSA-N 485.433 4.418 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 408579807 PDLPQAGJFIRQHQ-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)c1 408584465 QBFSNLWFLSBAGT-JOCHJYFZSA-N 494.613 4.010 0 40 JIAB O=C(Nc1cccc(F)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408594343 OPBDPBDDAOGOBP-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408660086 WHQSEVIZJHOTOV-LVCYWYKZSA-N 450.922 4.310 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@H]21 408662916 OENTZSMMGISWRM-JRQSSSKMSA-N 487.339 4.491 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1 408663106 LEEUDCNVLIOZLO-UHFFFAOYSA-N 469.719 4.012 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2)cc1 408666060 NOKBPYITTMLSBG-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408702325 BHMNXMAKGDJSMJ-UHFFFAOYSA-N 465.575 4.153 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 408877974 ZGGUDZUFWMAOOB-IDUWFGFVSA-N 480.420 4.118 0 40 JIAB O=C(O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21 409122858 CAOUQOALNBGYND-OCKHKDLRSA-N 454.891 4.299 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2)cc1OC 409179636 MVTKMUCVEOLLRB-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccncc2)C1=O)Nc1ccc(Br)c(Cl)c1 409215673 DHDHNFHINGLJNQ-VGOFMYFVSA-N 452.717 4.173 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(OC)c1OC 409351994 XRAXZHMRYAPJBL-YBFXNURJSA-N 456.520 4.004 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 409391506 OBQMFTYSPQDQJU-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)CN(C1CCOCC1)CCCCCCCN2C(C)=O 643577097 FCXZPXDTVAKMSM-HHHXNRCGSA-N 498.712 4.199 0 40 JIAB Cc1cc(C)nc(Nc2cc(C)nc([C@@H]3CCCCN3CC(=O)N3CCc4ccccc43)n2)n1 1615189455 QAFYNJVZSFISPU-QFIPXVFZSA-N 457.582 4.052 0 40 JIAB Cc1cccc(CN2CCC[C@]3(CCCN(S(=O)(=O)c4ccc5ncsc5c4)C3)C2)n1 2056224655 OMDRVGYKGGLCGE-QHCPKHFHSA-N 456.637 4.067 0 40 JIAB CCOc1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1OCC 646714 BEEDQZRMAHXTBS-UHFFFAOYSA-N 475.592 4.131 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)c(OC)c1 924650 BBUWDQNQYYLIIR-UHFFFAOYSA-N 475.574 4.331 0 40 JIAB CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 1480255 ZIBLQZQETGNFLE-XJKCOSOUSA-N 452.376 4.213 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)cc1 2633667 YTDZNMFVLFEBCG-UHFFFAOYSA-N 463.950 4.417 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)cc2Cl)cc1 2711867 IRKWEOAGDBUIOW-UHFFFAOYSA-N 458.392 4.246 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C1 2723577 ANPVALQQOZCNNK-GFCCVEGCSA-N 466.972 4.124 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Oc1ccc2c(C)cc(=O)oc2c1 3281796 DDZUCSGEDYYXNH-UHFFFAOYSA-N 491.521 4.081 0 40 JIAB CC(=O)Oc1c(I)cc(Cc2nc(C)oc2C)cc1I 5385281 YBQCHYAFSWHYEM-UHFFFAOYSA-N 497.070 4.017 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)Nc3cccc(OC)c3)cc2c1 6135012 JJJXQIIEGYXJFI-UHFFFAOYSA-N 452.624 4.250 0 40 JIAB C/C=C/c1ccc(OCC(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 8938667 LRLQAUQYBWHLBI-RUDMXATFSA-N 488.606 4.319 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9088057 CWOOILYRPZLLAA-ANNHOSHMSA-N 469.928 4.297 0 40 JIAB Cc1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc34)CC2)c(C)c1 9152481 RZLXRJKJWZDEHZ-UHFFFAOYSA-N 498.612 4.054 0 40 JIAB CCCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1 9252696 JRCMFEZOWADPJB-RTWAWAEBSA-N 452.942 4.053 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)c(Cl)c4)n3N)[nH]n2)cc1 9331714 STRQBALSNMQGAU-UHFFFAOYSA-N 474.377 4.395 0 40 JIAB CCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C(N)=O)ncn4c3C)n2)cc1 9337994 KNORDZPTJXWSNE-UHFFFAOYSA-N 462.579 4.092 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c2ccccc21 9368418 GOOLWUBZNUQBPF-MUUNZHRXSA-N 481.508 4.224 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 9460328 PFFFTDKEFNFZLK-AFJIDDCJSA-N 485.584 4.483 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl 9508833 RCWDDQKGAJWQHJ-UHFFFAOYSA-N 457.914 4.258 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)sc2c1CCC2 9516465 KQWWQCYWXFCGSG-UHFFFAOYSA-N 495.655 4.300 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nc(=O)cc(N)n3-c3cccc(C(F)(F)F)c3)sc2c1 9518795 ZQKWGTMBLYAZHF-UHFFFAOYSA-N 491.520 4.482 0 40 JIAB COc1cc(CNC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)ccc1OCc1ccccc1 9534446 QORWAOSRXKCQFF-LJQANCHMSA-N 460.530 4.095 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCS[C@H]1c1ccccc1F 9580582 UWUQNKVCQGNAHW-IGKIAQTJSA-N 489.572 4.090 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3COc4ccccc4O3)ccc2C)c(C)c1 9613497 VUQWXABTWMTGGX-JOCHJYFZSA-N 452.532 4.191 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(C(F)(F)F)c3)c2C(=O)OC)C1 9639051 JCDRXSNJGNIGLV-UHFFFAOYSA-N 456.442 4.320 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)n2c1 9712864 LWPZFVMYDFYDPJ-UHFFFAOYSA-N 499.596 4.109 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1cccc(C)c1 9857145 SUNQNXLPECJTBP-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)C2=O)cc1 9875078 GTJBSVCFPLGACO-SQJMNOBHSA-N 461.543 4.027 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)cc2)cc1 10217763 XKJMCIOBQXNOJD-UHFFFAOYSA-N 480.561 4.312 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1C 10328386 AEOWVSGOZDXTGW-UHFFFAOYSA-N 451.548 4.188 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10337799 IJOXYUCSSVICMI-LJQANCHMSA-N 459.612 4.017 0 40 JIAB CCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nnc1-c1ccc(C(C)(C)C)cc1 10409143 ABUYJDLTVLDQMJ-JOCHJYFZSA-N 492.645 4.481 0 40 JIAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC2)cc1 10751816 HGXRIFSFLPIDBT-UHFFFAOYSA-N 458.624 4.211 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)c1 10894994 PQYLADQJXBXTBK-UHFFFAOYSA-N 452.532 4.297 0 40 JIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 12792431 ZRCQNMIVXBPTAE-LJQANCHMSA-N 456.550 4.470 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@@H]2C)ccc1C 12801201 HSCRFQGGNBIWAM-PMACEKPBSA-N 472.607 4.157 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)c1 12808465 SYKSLZSUDYMRLE-UHFFFAOYSA-N 471.627 4.231 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccco1)[C@H](C)CC 12817033 QIGJPWXQTNQNHF-IAGOWNOFSA-N 485.606 4.342 0 40 JIAB CCOc1ccccc1NC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 12897875 AQYAEVPGTASBFM-MHZLTWQESA-N 455.514 4.203 0 40 JIAB COc1ccc(-c2nc(NC(=O)Cn3c(S)nnc3-c3ccc(OC)cc3)sc2C)cc1 12931771 AQVYABDTXMZBRH-UHFFFAOYSA-N 467.576 4.322 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N(Cc1ccccc1F)C1CC1 13009929 RLNWDKGMYVPLHH-UHFFFAOYSA-N 484.515 4.436 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1F 13031387 OFIVUKIHXNJKSR-VWLOTQADSA-N 477.540 4.409 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C(=O)NCC1CCCCC1 13131659 PRXOMZMXMLBQAB-IBGZPJMESA-N 484.618 4.070 0 40 JIAB COc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)C)c1ccc(F)cc1 13501351 WRPDCVZCGLFJMG-SANMLTNESA-N 492.551 4.247 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506729 XDLMVPXPFJWNOS-JOCHJYFZSA-N 469.538 4.043 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13648948 RKZYNUBBPBXAHH-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13679243 ONCQZBASOVLCAJ-QGZVFWFLSA-N 455.407 4.160 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc6c(c5)OCO6)c(=O)n42)c2ccccc2CC3)c1 13915792 OHZRXTLLBVFRDZ-LXYLXTGBSA-N 494.572 4.056 0 40 JIAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CSc3nnnn3C[C@@H]3CCCO3)nc12 14129100 YGJRPFFLAJBQHL-SFHVURJKSA-N 480.619 4.096 0 40 JIAB c1ccc(NCCNc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)nc1 14141441 NZGXHEXFSCSHQA-UHFFFAOYSA-N 452.609 4.171 0 40 JIAB O=C(NC(=S)Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc2c(c1)OCCO2 14271375 ZMEPUEQYYCYGIH-UHFFFAOYSA-N 458.495 4.358 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 14271849 CBUSDSJXBRMQQC-UHFFFAOYSA-N 451.423 4.191 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)c(F)c1F 14273210 MGCSVSLVFHBHQS-UHFFFAOYSA-N 451.405 4.287 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 14276948 MUFMLASRSAZJNP-UHFFFAOYSA-N 497.020 4.297 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2 16043467 UANICORDKWXXSC-UHFFFAOYSA-N 485.934 4.088 0 40 JIAB COc1ccc(C(NC(=O)CNCCOc2ccc(Cl)cc2)c2ccc(OC)cc2)cc1 16046921 AIUWWDYMYHUGOH-UHFFFAOYSA-N 454.954 4.231 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc4ccccc4o3)co2)s1 16047805 HVWCYPWROLDCHZ-UHFFFAOYSA-N 457.489 4.098 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)cs2)cc1OC 16785546 ZHEGHZWCLIUTSZ-UHFFFAOYSA-N 451.548 4.318 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(OC)cc3)no2)c1=O 16840696 RFMBRKBVXZGQAH-UHFFFAOYSA-N 474.517 4.228 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 16912696 UARRUEMCTIZJPQ-UHFFFAOYSA-N 479.602 4.017 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051395 ZPSRBXMCMCOFLS-OAQYLSRUSA-N 492.576 4.144 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 19818255 RMTGTJBNCAXBHC-FCHUYYIVSA-N 495.576 4.224 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 20021910 JWWDXVIQAKQRLO-XMMPIXPASA-N 464.587 4.046 0 40 JIAB COc1ccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1 20193391 AJTMWWHJGXMIEL-RUZDIDTESA-N 479.646 4.325 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(C(C)(C)C)cc1 20308378 CFIOJHRZJVSYTO-RUZDIDTESA-N 490.600 4.367 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449622 GBTGPNXJZHRSHO-INIZCTEOSA-N 482.533 4.395 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)nc(CN2CCC(C)CC2)n3C)cc(OC)c1OC 20893177 PIZQKQDEEUHIAK-UHFFFAOYSA-N 452.555 4.083 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233834 ASKOVNFGSUQYSS-GOSISDBHSA-N 486.565 4.057 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 22276022 DFGALUUUYOMHFG-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C)c(I)cc1C 22535958 DTGIZAQGRQYRQF-UHFFFAOYSA-N 454.333 4.352 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4c(Cl)cccc4Cl)CC3)n2)cc1 22604031 UWVXECMEFKXWOZ-MDZDMXLPSA-N 473.360 4.410 0 40 JIAB COc1cc([C@@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O 27740713 NJEHUVNHKIDSPG-HSZRJFAPSA-N 462.893 4.290 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nnnc2N3)cc1 28054593 XKPUIJRIKWCPBD-DNQXCXABSA-N 451.486 4.328 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)ccc1N1CCCC1 29362476 IWLQMMXJFHAYLH-QHCPKHFHSA-N 475.376 4.308 0 40 JIAB COc1ccc([C@@H]2CCCN2CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 29699919 BFZURHWVECZLHS-QFIPXVFZSA-N 477.527 4.208 0 40 JIAB COc1cccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 30758123 ZEUSYNYMHLANPA-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1 30850121 VPVGELWJBWFGQH-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Cl 30853295 JJYGHXBKYDGYPK-CYBMUJFWSA-N 473.378 4.272 0 40 JIAB CCc1ccc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622090 ANSJTDSISZYRHK-VWLOTQADSA-N 460.574 4.240 0 40 JIAB Cc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)c1 33087581 TWPJXQUBSFCYJD-UHFFFAOYSA-N 455.605 4.367 0 40 JIAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1 33255017 YOEZZKGEMGIELJ-UHFFFAOYSA-N 473.533 4.157 0 40 JIAB CSc1ccc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccc(F)c(F)c3)n2)cc1 33292224 HDVUSICGDUDXSK-UHFFFAOYSA-N 484.513 4.451 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 33429800 GYXMVNRZZTWVLZ-ZDUSSCGKSA-N 461.950 4.138 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)[C@H]1CCCN(c2ccccn2)C1 40151853 AWCWHYUKWJZNHC-UGKGYDQZSA-N 492.963 4.466 0 40 JIAB COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Oc4ccccc4)cc2)CC(=O)N3)cc1 40399860 ZWCMXCJZZZAPCY-NRFANRHFSA-N 497.511 4.379 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)c(C)c1 67218558 MLDTYJCDNUCXHS-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 89775803 HMXJPBODKBQCBI-IGKIAQTJSA-N 477.649 4.211 0 40 JIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nnc(CC(C)C)s1)C(=O)OC2 95928385 SLVWKYCTGLONNI-AWNIVKPZSA-N 459.568 4.337 0 40 JIAB biogenic COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 96114760 JUSUUMVQUZUTFY-OFVILXPXSA-N 489.480 4.056 0 40 JIAB biogenic CCOC(=O)[C@H]1CCCN([C@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1 102825741 LAKJKZSIPCJVKY-XJKSGUPXSA-N 469.394 4.476 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1 105330947 CMKXAIQLUFAFFD-VWLOTQADSA-N 475.539 4.312 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)c(C)c1 222563543 KFOBSVAETRPJGC-HSZRJFAPSA-N 450.604 4.482 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 222645046 ZXSVCQFVXIXGQR-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl 223228415 HWFIILRUASAEED-KRWDZBQOSA-N 471.754 4.174 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCCN1CCOCC1 223379393 VLGZOYBWDHNYIN-SVBPBHIXSA-N 489.689 4.395 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(Cl)cc1)S(C)(=O)=O 223545508 HMMVTYBEBMOJJQ-OAQYLSRUSA-N 460.983 4.233 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 223612755 RDNGKKKCPIHGKR-UHFFFAOYSA-N 480.630 4.009 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223707509 VVSIJJIRVWBTEO-JOCHJYFZSA-N 460.640 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(Cl)c2)c2ccccc2)cc1 224132510 NQROTUGPKLTCPL-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 224330824 NNRIPMKUNBPGEV-SANMLTNESA-N 478.564 4.379 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCCC2)c1 224649440 WALWVUXWXZTFRQ-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225268069 SGIVZOANCHVJLP-QFIPXVFZSA-N 461.537 4.273 0 40 JIAB CCCSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)s1 225511477 OYCBWGDBVFKGCD-UHFFFAOYSA-N 462.622 4.426 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225879850 ZETUUIADXNTYDQ-JYBCESJWSA-N 450.560 4.420 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 230062617 JSXYQPWDIDSRRJ-ODAXIHTASA-N 455.901 4.102 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCn2cccn2)CC[C@@H]1Oc1ccc(F)cc1 257206766 BEVGCOQFUICMFJ-OZXSUGGESA-N 492.595 4.147 0 40 JIAB CC1CCN(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)CC1 257207452 BHUMJVINJLPXRP-URXFXBBRSA-N 476.061 4.070 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)C(C)(C)NC(=O)c4ccccc4)C3)n2)cc1 257279325 OGBOXGRVOUDSKR-HXUWFJFHSA-N 474.561 4.110 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3cccc(Cn4ccnc4)c3)n2)nc1 257308802 TYDQDDOLOXAKNK-XMMPIXPASA-N 466.545 4.259 0 40 JIAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCCCn1ccnc1 408563824 RHBGCWRGBLHKAF-UHFFFAOYSA-N 490.585 4.077 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408640692 BMJQNVXSQOMTCR-OLHXEVPXSA-N 488.971 4.412 0 40 JIAB COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCC3)cc2s1 408751146 WZHLTEHMXBXXEA-UHFFFAOYSA-N 455.561 4.050 0 40 JIAB CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(C)cc3)cc2Br)NC1=S 409004993 CQWGFAUMNCAGIH-MFOYZWKCSA-N 461.381 4.423 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c2=O)=N1 409039103 WGMVYDGABZBLLA-FCKOQQNDSA-N 488.540 4.197 0 40 JIAB Cc1sc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)nc1-c1ccccc1 409138210 ZMQCRTGRTYYMCX-HNNXBMFYSA-N 492.630 4.469 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c1 409265544 VLAUTPYTYLVCFI-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2nccs2)n1C 409355255 JTPDIGHACLJPOJ-HNNXBMFYSA-N 499.449 4.436 0 40 JIAB Cn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cccc21 524729912 OBBBFWYRMPUSAR-RUZDIDTESA-N 450.498 4.322 0 40 JIAB biogenic Cc1c(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)sc2[nH]c(C[C@@H]3CCCO3)nc(=O)c12 585152300 MRNIIRQLFXVRPT-LPHOPBHVSA-N 493.589 4.192 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)c2ccccc2F)CCO1 585287093 SONKMDAKZVQAAE-NDEPHWFRSA-N 494.538 4.304 0 40 JIAB CCCc1nc2ccccc2n1CC(=O)N1CCO[C@H](c2cccc(Nc3ncc(C)s3)n2)C1 643550373 DHWLFLBQUMCHIS-NRFANRHFSA-N 476.606 4.492 0 40 JIAB Cc1cc(I)ccc1NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 861968 MPLMDYDVNGQWNM-SFHVURJKSA-N 464.303 4.339 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 914065 OZMMNCVBOIVJEG-UHFFFAOYSA-N 464.543 4.277 0 40 JIAB O=C(NCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 1218897 JIGVDRKLTQTTPZ-NDENLUEZSA-N 479.330 4.265 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359745 PCUOGTQLVLZUHY-AWEZNQCLSA-N 466.332 4.207 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)cc1 1364905 VAGJFPHOAVSXOP-UHFFFAOYSA-N 457.559 4.149 0 40 JIAB Cc1cccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccccc5Cl)c5ccccc54)c(=O)n3n2)c1 2389226 HUPRQGUPEKHIJO-DQRAZIAOSA-N 484.968 4.245 0 40 JIAB COc1ccc(Br)c(OC)c1C(=O)NC(=O)Nc1c(F)c(F)c(F)c(F)c1F 2570327 YLCMUWBTLPWOPW-UHFFFAOYSA-N 469.160 4.124 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1 2573378 GIPSNNUWHXHCJK-FOOJEKODSA-N 490.625 4.104 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 2692579 ADXFNDMLNHLWOA-UHFFFAOYSA-N 497.544 4.438 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCc2ccccc21 3229365 IOYUGASHUAMZAU-QHCPKHFHSA-N 470.554 4.461 0 40 JIAB Cc1cc(OCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Cl 3369970 MXILEJGPLCRXKQ-UHFFFAOYSA-N 486.874 4.065 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC2 3405568 KMUOUFJDMAIJPW-OAQYLSRUSA-N 451.516 4.380 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 3429223 WLUMGOXESLHHQM-UHFFFAOYSA-N 464.572 4.192 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 3643274 AMBAXEQUPMEXMU-IBGZPJMESA-N 492.509 4.199 0 40 JIAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(F)cc2)cc1 6601043 BZJGOCPKFFLBQG-VQTJNVASSA-N 468.447 4.156 0 40 JIAB CCOc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1 8684041 GWGYAKVCSKTKRM-HSZRJFAPSA-N 463.559 4.448 0 40 JIAB COc1ccc(C(=O)Nc2ccc(I)cc2F)cc1Br 8832253 WNDLLSKKUZQERH-UHFFFAOYSA-N 450.045 4.454 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C[C@@H]2CCCO2)cc1 9166717 NEXZOPZWJQEPFY-YJBOKZPZSA-N 463.563 4.223 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9315482 NFLCZOBEDXXZBY-UHFFFAOYSA-N 479.554 4.396 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9315731 PZBGCTOAIUOIQE-HSZRJFAPSA-N 478.570 4.260 0 40 JIAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCOCC2)[C@H]1c1ccccc1 9424324 YUJMNADFSMMBRH-OAQYLSRUSA-N 452.605 4.073 0 40 JIAB COc1ccc(-n2c(=O)c3c(C)n(Cc4ccccc4)c(=O)cc3n2Cc2ccccc2)cc1 9482408 AYNDSKNBSDDVDW-UHFFFAOYSA-N 451.526 4.368 0 40 JIAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)nn1 9650622 CIYLZLBBXRZRCK-UHFFFAOYSA-N 472.375 4.045 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)ccc1F 9729303 HHQAVSDHZYYKMN-UHFFFAOYSA-N 490.582 4.190 0 40 JIAB O=C(COCC(=O)Nc1ccc(OCc2ccccc2)cc1)NCc1cccc(Br)c1 9763456 OLVFHEPJMKPFIR-UHFFFAOYSA-N 483.362 4.300 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9781465 RJGPBPLYODOSFC-UHFFFAOYSA-N 488.539 4.135 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)nnc2-c2ccncc2)cc1 9924996 FDAPNUTZIVQUBC-UHFFFAOYSA-N 497.483 4.390 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)cc1 9970959 FMPWRZYVYGRIDD-UHFFFAOYSA-N 479.587 4.409 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1Cl 10104846 KDDGKWCPRJQGLV-UXBLZVDNSA-N 461.953 4.114 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)c(OC)c1 10325754 XEDZWCSTDDTAJG-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)s1 10394416 MZIQWPHLEJPKSK-UHFFFAOYSA-N 456.984 4.402 0 40 JIAB COc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 10447755 WJRHNBAEIOWQHS-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12 11866939 GBHPWWJUMFPQSY-KMRXNPHXSA-N 461.558 4.225 0 40 JIAB biogenic CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 12140106 NXGKJRZZSRWEQI-ZNTNEXAZSA-N 461.584 4.073 0 40 JIAB Cc1ccc(NC(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)n(C)c2=O)cc1C 12236959 VHBQCUNTWJAROP-UHFFFAOYSA-N 490.507 4.399 0 40 JIAB CC[C@@H](N1C(=O)N[C@@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418738 CCVVZPYISQMJRD-ZWZVRXGASA-N 463.500 4.222 0 40 JIAB COc1cccc([C@@H](NC(=O)COc2c(C)cc(Br)cc2Cl)c2nccn2C)c1 12790616 APDFJYWWSLVXQB-LJQANCHMSA-N 478.774 4.438 0 40 JIAB CCCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12791069 ARIGTPJHJPBPJA-SIGOSDGXSA-N 468.623 4.082 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1CCC(=O)O)C(=O)N[C@H]1CCCc2ccccc21 12815009 ZIXDUPYBBMXLQW-YOEHRIQHSA-N 456.593 4.156 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccc(C)o2)N(Cc2ccccc2)C(=O)c2csnn2)cc1 12871610 AHZWNJCLSMTNGQ-QHCPKHFHSA-N 476.558 4.148 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccnn3C3CCCCC3)ccc2Cl)C[C@@H](C)O1 12989053 WTGOZGNPODVVTL-HZPDHXFCSA-N 481.018 4.092 0 40 JIAB O=C(Oc1ccccc1Br)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 13141629 DMTBFBGFRVDYKN-IBGZPJMESA-N 450.288 4.262 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506537 LDOXWNHSKPHLLN-QHCPKHFHSA-N 496.658 4.153 0 40 JIAB COc1ccccc1[C@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2N1 13609487 NRRJKKBSUSMFBT-OXQOHEQNSA-N 474.439 4.211 0 40 JIAB CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)Nc1ccc(Br)cc12 13635514 OFMVOSZCDVDPEG-QFIPXVFZSA-N 453.340 4.104 0 40 JIAB COc1cc(C)c(CN2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)cc1OC 14198244 BAIBFRGAEWEHSV-UHFFFAOYSA-N 489.601 4.037 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1Cl 16309718 VSVKNUJOZBBXPG-CSODHUTKSA-N 462.999 4.157 0 40 JIAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc5c(c4)OCO5)no3)c2=O)cc1C 16840022 CXDUYSTZGSHASN-UHFFFAOYSA-N 472.501 4.166 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21 16973729 JEPHQPYSODRYQZ-UHFFFAOYSA-N 452.507 4.402 0 40 JIAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccncc4)nn32)c1 17243927 APNYXTPDWUVRCX-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2F)C1 19858215 QGKVJCBZYAKECH-HNNXBMFYSA-N 469.376 4.077 0 40 JIAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 19934489 HUEFTUKZUKYTQO-UHFFFAOYSA-N 483.634 4.317 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1C 20015597 NXOUIWQBZKSJMU-INIZCTEOSA-N 483.428 4.044 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)cc1 20456469 JNNHUUDIRUGDGT-UHFFFAOYSA-N 458.967 4.446 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@@]31C(=O)N(C)c2ccccc21 20636533 OOYXLFOJYXZYJM-HHHXNRCGSA-N 458.562 4.297 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccccc2n1 21156609 LHHFBVKCTWHNGR-UHFFFAOYSA-N 458.474 4.094 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(F)cc2F)nc2cc(S(=O)(=O)N3CCCC3)ccc21 22624069 PGIGOXMUVYWXJE-UHFFFAOYSA-N 490.576 4.470 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 23749805 KOYFBFAJFZZPLK-UHFFFAOYSA-N 455.605 4.421 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 23900521 ASBZXAWILOZUEG-QFIPXVFZSA-N 455.526 4.463 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3ccccc3)ccc2C)cc1 27769332 ZQPSUNGIBNYUCV-UHFFFAOYSA-N 452.532 4.406 0 40 JIAB CC(=O)c1c(C)cc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32624200 BGSKGBBYFGASCQ-UHFFFAOYSA-N 476.913 4.282 0 40 JIAB COc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c(C)c2c1 32992595 CYOCGVWYYGOPIT-UHFFFAOYSA-N 470.591 4.130 0 40 JIAB O=S(=O)(O)c1ccc(C2=CC=N[C@H]3c4nccc(-c5ccc(S(=O)(=O)O)cc5)c4C=C[C@H]23)cc1 35193828 VACUGUURYBPMQW-FYYLOGMGSA-N 494.550 4.094 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374671 KLXOMDQDFSGCLW-MBPYSEENSA-N 470.550 4.234 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)cc(Cl)c1)[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]21 35833133 NAPWZHSPJUSRDX-IDVKNYFZSA-N 476.747 4.078 0 40 JIAB Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c(C)c1 36550240 CFQJYANOZLREKD-SXOMAYOGSA-N 466.585 4.165 0 40 JIAB biogenic O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(c2ncnc3sc4c(c23)CCC4)C1 40149387 FCPJZGNTRHZASC-GFCCVEGCSA-N 458.385 4.193 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(Cl)cc2OCc2cc(=O)n3oc(C)cc3n2)c1 41077226 MXAPQBGEGUPVIB-UHFFFAOYSA-N 469.881 4.098 0 40 JIAB COc1ccc(O[C@@H]2C(=O)N(Cc3cccc(NC(C)=O)c3)[C@@H]2c2ccc(F)c(F)c2)cc1 48273611 DUAZTYXXPFKEIE-RPWUZVMVSA-N 452.457 4.463 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c(-c3ccccc3)c[nH]c2c1=O 57523135 IDIZYDYDDGGPKE-UHFFFAOYSA-N 464.547 4.160 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3nc(-c4cccc(OC)c4)cs3)CC2)c1 57688615 UAHZMOBXBHCRRX-UHFFFAOYSA-N 496.633 4.377 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 58217986 AMHMYIJGKJVCEJ-QGZVFWFLSA-N 466.581 4.105 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc(OC(F)F)c(Cl)c1)c1nc(-c2ccncc2)no1 58244395 RPBRKIFUICIZDZ-OAHLLOKOSA-N 458.874 4.062 0 40 JIAB CCOc1cc(/C=C/C(=O)NCC(=O)O)cc(Br)c1OCc1ccccc1Cl 62715593 FPIDSSQEQGMANM-BQYQJAHWSA-N 468.731 4.294 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64164092 UZAGMHTVNWVYRT-PQNFPLSNSA-N 490.025 4.183 0 40 JIAB COC(=O)CC1=CC(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)=Nc2ccccc2N1 64869608 WCQXQWYVPPYQDM-AWEZNQCLSA-N 453.520 4.121 0 40 JIAB COc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)c1 67292272 TVGXJNPGVBYNQW-UEAMBXKFSA-N 457.324 4.345 0 40 JIAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1CC(=O)Nc1ccc(Br)cc1 67322610 FHMQYLIJVUDHST-UHFFFAOYSA-N 482.260 4.259 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)NCCc1ccccc1 72328292 VRNCULWFXHPSAB-UHFFFAOYSA-N 455.630 4.213 0 40 JIAB CCOc1ccc(Oc2cc(CNC(=O)c3ccc(N4C[C@@H](C)O[C@H](C)C4)nc3)ccn2)cc1 95364860 RFXILFVJNJGMHE-RTBURBONSA-N 462.550 4.211 0 40 JIAB O=C(CS[C@H]1CC(=O)N(c2ccccc2)C1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 101232246 HKZZMLLUCBFWNV-NRFANRHFSA-N 463.486 4.027 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@H]2CCCN21 102885974 PRQCOHVPGGEQMN-JPXDGAFASA-N 490.774 4.386 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O 106750358 BBMKMKTYRWJCNS-STZFKDTASA-N 450.516 4.320 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1C 107918096 HGMSNDGMQWHGOR-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB Cc1ccccc1NC(=O)COC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 111886639 IVGOONZMINIUJJ-UHFFFAOYSA-N 490.126 4.387 0 40 JIAB C[C@@H]1[C@@H](NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)CCC[C@H]1C 195529239 TYELANYQHCWJKM-SVQXRNPESA-N 454.567 4.102 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2C)cc1 216332978 NGPYKOLSJAIBPW-UHFFFAOYSA-N 463.559 4.483 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223079967 AMSVMHJHDDMQKK-VXKWHMMOSA-N 451.548 4.137 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 223165620 HOOFXIXMTQOXCF-HHHXNRCGSA-N 490.600 4.167 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 223469618 VMVZLMVFSMGRIZ-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223586301 GRGNOIMQVVUBBU-HXUWFJFHSA-N 482.602 4.127 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2cccc(OC(C)C)c2)cc1OC 223850350 DEIKAVCKXBSSKN-JCMHNJIXSA-N 464.518 4.171 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)s1)c1ccc(Cl)cc1Cl 223896210 OOOBTUKFQHGUGQ-UHFFFAOYSA-N 487.434 4.344 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1C 223930648 QSBUATPWSSCEIM-SFHVURJKSA-N 461.400 4.388 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 224186304 WUARXSVJOHPARY-VWLOTQADSA-N 468.594 4.257 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224212006 PODSBXIXAZBVNY-MRXNPFEDSA-N 471.406 4.320 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)c(Cl)c1 224513205 FHXAZSBTKLKLGW-UHFFFAOYSA-N 498.476 4.452 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 224600004 NCLAUKYKMABSPU-QHCPKHFHSA-N 466.578 4.223 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224690832 FWTFMVHPAZQXND-RUZDIDTESA-N 471.667 4.150 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224734035 QHALYDWIKXTGKW-KRWDZBQOSA-N 489.410 4.313 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)c(OC)c1 224795594 VWLMOMUPYZJWKY-ZEQRLZLVSA-N 457.559 4.462 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225061913 MFNOTEDACCVIHH-HNNXBMFYSA-N 488.418 4.090 0 40 JIAB CC1(C(=O)Nc2ccc(OC3CSC3)cc2)COC(c2ccc(OC3CSC3)cc2)OC1 225922360 AZIYXQJVEREUJV-UHFFFAOYSA-N 473.616 4.365 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)cc1OC 226095475 LWFCOTJXTNJZDJ-UHFFFAOYSA-N 492.576 4.292 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 247942254 UZAGMHTVNWVYRT-SKDDIYDISA-N 490.025 4.183 0 40 JIAB CC(=O)Nc1cc(NC(=O)CN2CCC[C@@]3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)ccc1C 257290396 QCUWJEFIAKZRCF-RUZDIDTESA-N 484.984 4.427 0 40 JIAB COc1cccc(Oc2cc(C)nc([C@@H]3CCCN(C(=O)c4cccc(-n5cnnc5)c4)C3)n2)c1 257305367 SPRCJRMNQUVFFQ-HXUWFJFHSA-N 470.533 4.186 0 40 JIAB COc1ccc2c(CN3CCO[C@@H](c4c(C(=O)N(C)C)sc5ncccc45)C3)cn(C)c2c1 257310171 UDYVABNRXONGQE-OAQYLSRUSA-N 464.591 4.072 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408545639 YSKBAWMANWHGHF-UHFFFAOYSA-N 492.432 4.446 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCC(C)C)cc1C 408573659 FHMNOOLFRLXDAT-UHFFFAOYSA-N 485.382 4.115 0 40 JIAB Cc1cccc(C)c1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NCC(C)C 408576122 MOJJUGBCBVZOCK-UHFFFAOYSA-N 485.382 4.115 0 40 JIAB CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408625997 XTWXBENTZGZSRZ-UHFFFAOYSA-N 466.603 4.438 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)c3)C(=O)[C@@H]21 408656581 FSLUEJYXCHJPNQ-DCZDKMHXSA-N 499.350 4.491 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408671904 YJENUAZXGNFEAJ-KDURUIRLSA-N 499.361 4.233 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c(C)c1 408673835 XTRCNPJGLPKHER-RECSWBGYSA-N 474.557 4.188 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 408685941 QNBZSJMFMCDIIK-GOSISDBHSA-N 450.926 4.134 0 40 JIAB C[C@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702720 CPVNOXKOQZWHFU-SNVBAGLBSA-N 479.769 4.211 0 40 JIAB Cc1ccc(N=c2[nH]c(N3CCOCC3)nc(=Nc3cccc(C(F)(F)F)c3)[nH]2)cc1Cl 408719450 DPZPETWAMMVSEW-UHFFFAOYSA-N 464.879 4.020 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2)cc1 408722516 VESQUYUYICDMNL-YKSBVNFPSA-N 456.564 4.202 0 40 JIAB CC(C)N1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409220278 WALPXOSEUWMRGM-VHEBQXMUSA-N 485.359 4.494 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)cc1 521244281 WGVNYRARDIJWEN-UHFFFAOYSA-N 492.579 4.136 0 40 JIAB O=C(O)CCNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC1CC1)CCCCCO2 643579647 GMZURCUFVNSPIM-UHFFFAOYSA-N 450.579 4.257 0 40 JIAB CCCCCCn1c(SCC(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)nc2ccccc21 29006477 URJAEKHRKHJQTL-SFHVURJKSA-N 489.667 4.212 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2cccc(OC)c2)c1C 871992 COVBYPRHKPYQMG-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NCC(C)C)cc2c1 884338 OEEFEEOYWAYZTN-UHFFFAOYSA-N 453.608 4.468 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 891894 XFBFQPMOBNZFSD-UHFFFAOYSA-N 460.555 4.430 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101421119 VFXKGEHDZFDRIU-UUWFGAOWSA-N 469.566 4.167 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(F)cc1C 32579585 GGWXTCQBQRCUKP-UHFFFAOYSA-N 455.559 4.274 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c1 11829571 GJQCFAHBYWOFQF-QGZVFWFLSA-N 469.607 4.429 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1OC 10331101 ZTCUBIKPOAYLGK-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCN3CC)C(=O)NCc3ccccc3)cc2c1 8586248 SQNYOHXXSNGYKZ-HSZRJFAPSA-N 462.594 4.123 0 40 JIAB C[C@H]1CCc2c(sc3nc(CSc4nc5ccccc5c(=O)n4CCCN(C)C)[nH]c(=O)c23)C1 2641614 IQCZBFBQUOJMDO-HNNXBMFYSA-N 495.674 4.063 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)OCO2 32994746 IMXRPPWOJQUTBA-UHFFFAOYSA-N 466.515 4.004 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2OC)cc1 9130259 XDUKWHXJDFNWIR-UHFFFAOYSA-N 486.546 4.164 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9716632 YJILVUXXCJXSIQ-UHFFFAOYSA-N 481.574 4.357 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccccc1Br 9882453 MVMCDUDDXQFYLZ-LBPRGKRZSA-N 454.752 4.009 0 40 JIAB CCc1ccc(NC(SCCOc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973654 LSNXFJQHFOKXIZ-UHFFFAOYSA-N 473.982 4.389 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3Cl)cc2)n1 59313173 WJFXWUOTPKDRQO-UHFFFAOYSA-N 477.011 4.420 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)n1 634066 PPOPJUJUUUNFHY-UHFFFAOYSA-N 454.483 4.340 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20462106 OQOLHOHNKFAJFL-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 22929155 XSUQSPYCRAIBMP-AREMUKBSSA-N 460.626 4.160 0 40 JIAB COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 106535102 BPVUKDFLTUMRHL-OLKYXYMISA-N 470.550 4.151 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960026 VFTPOBHHYQYYHZ-UHFFFAOYSA-N 461.905 4.379 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccc(C)cc3)C(=O)[C@H]12 1001708 SVBLGDXPYIOBGQ-SIAIGSQXSA-N 453.538 4.160 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431124 UNFOVECSFPONFT-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 24746408 RFWGNQVRQCXSFJ-XNTDXEJSSA-N 481.556 4.112 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc23)cc1 20573917 WAZVKLKEYCGECQ-SANMLTNESA-N 492.000 4.244 0 40 JIAB COc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c(OC)cc1Cl 20008225 XDUFKOGXRULJMF-FQEVSTJZSA-N 492.956 4.025 0 40 JIAB CCOC(=O)C1=C(CSc2ncnc3ccccc23)NC(=O)N[C@H]1c1ccccc1OC(F)F 29343724 ZBCVBVLKODCPHA-IBGZPJMESA-N 486.500 4.195 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014159 OSTJVLUJXNYJKO-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4CC(=O)N(c5ccccc5)C4)c3)n2)cc1 21792307 GAANBSMRDBBPER-IBGZPJMESA-N 454.486 4.404 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)s1 3231995 GPTXSDDCOYHOJY-HNNXBMFYSA-N 470.572 4.317 0 40 JIAB aggregator COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1Cl 20006005 VPWQCJRUHGOAMQ-JTSKRJEESA-N 472.994 4.116 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(CS(C)(=O)=O)cc1 21248398 VSDDFXSWNCHHBM-UHFFFAOYSA-N 473.572 4.397 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2060782 IHFRKPSUZWYUCM-LMGFAJPXSA-N 488.337 4.376 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1C 3280462 XUHBPKVPYSMXLZ-UHFFFAOYSA-N 486.524 4.212 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cc(Cl)ccc2Cl)c1 12608821 UKVKLWRGYFLBEH-UHFFFAOYSA-N 456.395 4.486 0 40 JIAB COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc5ccccc45)c(=O)n32)cc1 2279100 KYXHEVJVGAUREB-GTWFGUSFSA-N 498.604 4.349 0 40 JIAB Cc1csc(N(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)n1 12792038 YVVUCCYAWUAXIL-KRWDZBQOSA-N 459.568 4.356 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1 22274462 WVNRPZQAIMAWFC-UHFFFAOYSA-N 482.558 4.096 0 40 JIAB Cc1ccc(C(=O)[C@H](NC(=O)c2cccs2)Nc2sc3c(c2C(N)=O)CCCC3)cc1 16736032 CEFUVXCUBLZMJC-OAQYLSRUSA-N 453.589 4.147 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](CC(C)C)c2cccc(C(F)(F)F)c2)cc1 62626079 UFNFFLXPAAEFDL-OAQYLSRUSA-N 484.540 4.432 0 40 JIAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 8605350 LJYGQVIHPAXUQY-UHFFFAOYSA-N 498.626 4.224 0 40 JIAB CN(C)[C@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1c(F)cccc1Cl 12908133 IOSJUQHBGZJFOJ-OAQYLSRUSA-N 464.928 4.211 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 13063248 GULHOOIFCIBCEC-QGZVFWFLSA-N 450.564 4.400 0 40 JIAB CC(C)(C)OC(=O)CC[C@@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 38335993 CPMVKJGZIMFCES-LURJTMIESA-N 471.120 4.471 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 49006491 UUPAIKXLUIYLOZ-UHFFFAOYSA-N 483.528 4.060 0 40 JIAB CCCc1ccc([C@@H](NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C)cc1 18091040 HCMQYTRLWSNFAL-SANMLTNESA-N 472.651 4.106 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)n2)cc1F 14247561 SYTGOYGPPWCDBR-QGZVFWFLSA-N 494.958 4.267 0 40 JIAB COc1ccc(C[C@H](NC(=O)CNC(=O)c2ccc(Br)cc2)c2ccc(OC)cc2)cc1 14233040 KIKDOZGLAWDAGB-QHCPKHFHSA-N 497.389 4.296 0 40 JIAB CC(C)C[C@@H](C(=O)Nc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789239 ZPWTYSSPTZZLCS-LVXARBLLSA-N 462.525 4.396 0 40 JIAB biogenic C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN([C@@H](C(N)=O)c5ccccc5)CC4)c23)C1 14855605 QAWHHEOBNCCSJP-HOYKHHGWSA-N 498.656 4.227 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc4c3CCCC4)c12 19166971 HZTQZCXQZUXUJN-SFHVURJKSA-N 464.591 4.108 0 40 JIAB CCN(c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1)S(C)(=O)=O 26111456 VCWMJJOPHWHBFD-UHFFFAOYSA-N 477.630 4.020 0 40 JIAB Cc1c(C)n(Cc2ccncc2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9060923 CBTRIPOXGLOTCU-JOCHJYFZSA-N 479.544 4.132 0 40 JIAB Cc1sc2ncn(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c(=O)c2c1-c1ccccc1 9711806 BWAQOOBGCZOCSP-HNNXBMFYSA-N 458.543 4.197 0 40 JIAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]n2)c(O)c1 9243576 QXZXMKLJMKXOQL-UHFFFAOYSA-N 476.558 4.477 0 40 JIAB COc1cccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)c1 9288054 SVWVNGBXFKRSHE-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)ccc21 9207277 BQJHQIPXYAKRNK-UHFFFAOYSA-N 467.982 4.015 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2F)C1=O)N1CCCCC1 9234773 WMMJTZLALTZPFL-KGENOOAVSA-N 454.523 4.454 0 40 JIAB COc1cc(C)c(CN2CCN(C(=O)COc3ccc(C(=O)c4ccc(F)cc4)cc3)CC2)cc1C 20344728 JBBPLGAQIRBPFS-UHFFFAOYSA-N 490.575 4.405 0 40 JIAB COc1ccc(CCN2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9846502 CXMZPMRITLKFBL-VWLOTQADSA-N 487.556 4.421 0 40 JIAB COc1ccccc1CCNC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 9672349 WLRMWFQCNGNSCF-UHFFFAOYSA-N 492.519 4.416 0 40 JIAB CCc1ccc(N(CC(=O)Nc2sc3c(c2C(=O)OC)CCC3)S(=O)(=O)c2ccccc2)cc1 408620138 NBPSQRZRDZWHER-UHFFFAOYSA-N 498.626 4.420 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 9972315 ZLZLPFISTFYMKG-UHFFFAOYSA-N 471.922 4.078 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(C)c(C)c2)c1 9907885 PGJFFSKSGQUBBL-UHFFFAOYSA-N 471.557 4.305 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)n1C 9952909 BWPOHRBXBFYIKK-UHFFFAOYSA-N 485.613 4.494 0 40 JIAB Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3ccccc3Br)CC2)n1 9971940 JYUHMWYIGYIOBX-UHFFFAOYSA-N 491.393 4.157 0 40 JIAB CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cc1OC 408631363 DMNQYTNYJYQTJX-OCKHKDLRSA-N 457.508 4.114 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67209258 RFEJUJISSJIRGY-UHFFFAOYSA-N 451.529 4.215 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408655349 ROTBHLQEQYFRAZ-NDXORKPFSA-N 450.922 4.310 0 40 JIAB Cc1ccc(C)c(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408667414 QPXSHRZJVOQPAZ-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409056377 QXUQATNOTZHOCD-LTGPUSHMSA-O 476.984 4.488 0 40 JIAB Cc1ccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 409379217 VPPFDXXBXMSIOH-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3F)[C@H]2C1 32640920 RJUUNVZABSEBHP-WBVHZDCISA-N 473.364 4.002 0 40 JIAB COc1cc(C(=O)Nc2ccc(I)cc2)cc(Br)c1OC 34857169 UPNWTICRGSJHLD-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB COc1c2c(cc3c1[C@@H](Cc1ccc(NC(=O)c4ccc5c(c4)OCO5)cc1)N(C)CC3)OCO2 524730129 WTORHKOFCATUPW-HXUWFJFHSA-N 474.513 4.177 0 40 JIAB biogenic O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30855031 QHFKZQYUSWFPSG-SFHVURJKSA-N 454.514 4.319 0 40 JIAB COc1cccc(N2C(=O)N=C(O)/C(=C/c3ccccc3OC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 33751608 UAFOAWRYFNZGGQ-MOSHPQCFSA-N 487.424 4.329 0 40 JIAB COc1cc(CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1OC(F)F 32078281 CDDCWDYOVJZDOE-UHFFFAOYSA-N 496.557 4.360 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)cc1 30471030 URXNMSYYWFAQFK-UHFFFAOYSA-N 450.520 4.180 0 40 JIAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccccc1C(F)(F)F 67261118 PTSYUTMSNFXHSG-UHFFFAOYSA-N 458.415 4.027 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1 225543197 TXEITJAPZHFQJU-RUZDIDTESA-N 474.601 4.331 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2C)c1 223951404 CHUVLRFYHPBLKV-UHFFFAOYSA-N 456.539 4.361 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224990727 GENQXJLNQZCHJC-HXUWFJFHSA-N 495.601 4.109 0 40 JIAB CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC(N3CCCc4ccccc43)CC2)c1 40150171 JBLMWOPPUOHTFX-UHFFFAOYSA-N 490.069 4.426 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@@H](C)N(c3ccc(C)c(Cl)c3)S(C)(=O)=O)s2)cc1 225217728 SMIJVRMTPUTHOA-CQSZACIVSA-N 465.000 4.269 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223287653 OYSPCTJKXNOCFL-SFTDATJTSA-N 470.982 4.227 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(C)cc2C)S(C)(=O)=O)cc1 224648686 LBAWKMNFRJQHPE-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224826951 WUJKPWGGKYMDDD-UHFFFAOYSA-N 499.677 4.176 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225569348 YRQOBOAALJGCIX-UHFFFAOYSA-N 468.550 4.119 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 222490584 METMJMBTCIUGPT-AVRDEDQJSA-N 454.567 4.079 0 40 JIAB C[C@H](C(=O)NCCOc1ccc(Cl)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779770 KJGRGAILHCHHEO-GOSISDBHSA-N 488.993 4.482 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2sc(N(C)C)nc2C)cc1 96114684 CMGYQOBDKOXIET-WIYYLYMNSA-N 477.542 4.164 0 40 JIAB biogenic Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)cc1NCc1ccncc1 257253528 JZHMYAIYSUFICL-NRFANRHFSA-N 455.562 4.210 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@@H]1Oc1ccccc1 257259516 KYSGMJHSVKJFSP-WIOPSUGQSA-N 472.969 4.095 0 40 JIAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)N1CCN(C(=O)c2ccc(F)cc2F)CC1 588974463 OUANLVFUHVGTTG-UHFFFAOYSA-N 489.526 4.030 0 40 JIAB O=C(COC(=O)c1cccn(CC(=O)c2ccc(Cl)s2)c1=O)c1ccc(Cl)s1 8966349 YVEPLSBVBKBAHG-UHFFFAOYSA-N 456.328 4.201 0 40 JIAB CO[C@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCN3CCCC3)c2)C1 585279113 CVUZXWQFYKKEDE-SANMLTNESA-N 475.029 4.111 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)cc2)ccc1F 12521195 KOLUOIIZAYQYHK-QHCPKHFHSA-N 485.581 4.485 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)N1CCN(c2ccc(F)cc2)CC1 12522136 LSWRPNRLVIOLNC-UHFFFAOYSA-N 466.582 4.092 0 40 JIAB C[C@]12C(=O)N(c3cccc(C(=O)NCc4ccc(F)cc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 12863900 TVABQHOWPLHYOJ-NDEPHWFRSA-N 482.515 4.477 0 40 JIAB biogenic COc1cccc(CNC(=O)Cn2c(C(=O)OC(C)C)cc3c2ccn3-c2ccc(F)cc2)c1 13565032 YZTTYOZWUQGIKV-UHFFFAOYSA-N 463.509 4.461 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 13647970 YPZCTCBGRQRWKB-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1C 13649521 VHMGNKJIMFCAHV-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2cccc(Cl)c2)cc1 14413452 VICURCMGOQNSEM-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1OC 15012093 LSPCQEMTKZCGKJ-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB COc1ccccc1N(C)CCC(=O)N1CCCCCCCN(C(C)=O)c2cc(CO)ccc2C1 643563112 VOUSTODAJNSXII-UHFFFAOYSA-N 481.637 4.360 0 40 JIAB O=C1NCCN(C(=O)Cc2ccc(F)cc2)CCOc2ccc(C3CC3)cc2Cc2cccc1c2 643569121 UAEHUFSVOYDMKH-UHFFFAOYSA-N 472.560 4.487 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3ccccc3F)CCO2)C1=O 643557834 XNZMWDKGAACEBD-MUUNZHRXSA-N 482.596 4.010 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 9125889 INAPIWMQOZPIHY-UHFFFAOYSA-N 468.608 4.336 0 40 JIAB COc1ccc([C@@H](NC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)c2ccccc2)cc1 21987409 NDJQGOFTIIBUQZ-QHCPKHFHSA-N 466.559 4.395 0 40 JIAB COCc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)oc2ccccc12 33668455 GYFVETQBCFZPNP-XDHOZWIPSA-N 454.479 4.185 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3nc4ccc(F)cc4s3)[C@H]1CCCC(=O)N2 2037844070 NEOGNHFOXZMWLN-QLWBXOBMSA-N 466.582 4.118 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc4c(cc32)OCCO4)cc1 2689822 ULLPHRJYHAWADM-UHFFFAOYSA-N 484.508 4.041 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(OC)cc4)c3C)c(C)o2)cc1OC 9319723 DNOSIKRNUXNRAJ-UHFFFAOYSA-N 477.521 4.266 0 40 JIAB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 9427419 JKWSHLSPBIADBM-ZIAGYGMSSA-N 480.011 4.308 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9750860 QVSYQAVOZZWVAI-INIZCTEOSA-N 479.558 4.451 0 40 JIAB Cc1oc(-c2cccc(Cl)c2)nc1Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21 15829311 MYYJSJQFHVLZSK-SFHVURJKSA-N 451.910 4.007 0 40 JIAB CCc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16846346 BQKQMCWBXUWONW-UHFFFAOYSA-N 455.605 4.074 0 40 JIAB COc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 16992797 OHHREBFENSHQKR-IBGZPJMESA-N 494.548 4.166 0 40 JIAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCc1ccccc1Cl 21117559 XGRCXNTYLIPARM-UHFFFAOYSA-N 486.018 4.455 0 40 JIAB C[C@@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCCc1ccccc1 21644655 XXGFKJWYNKKQLW-WZONZLPQSA-N 468.582 4.498 0 40 JIAB CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1c(-c2ccccc2Cl)noc1C 8940882 FDLQVUZQUXVFHG-UHFFFAOYSA-N 486.001 4.417 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCCC2 16689479 CKUUUDQLGCZVIQ-AWEZNQCLSA-N 486.619 4.024 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(NS(C)(=O)=O)c2)c2c[nH]c3ccccc23)cc1 30011392 IEHJIJKTJAUFHR-JOCHJYFZSA-N 463.559 4.110 0 40 JIAB COc1cc([C@H]2[C@@H](C(=O)O)c3ccccc3C(=O)N2Cc2ccc(F)cc2)cc(OC)c1OC 1041539 SZBPXECSHAEQPR-GOTSBHOMSA-N 465.477 4.417 0 40 JIAB O=C(c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1)N1CCc2ccccc2C1 1785738 HIGYVORLNPBUSI-UHFFFAOYSA-N 485.971 4.359 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 3261547 TUDVQHNQYCMUBW-UHFFFAOYSA-N 469.570 4.440 0 40 JIAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)NCc1ccc2c(c1)OCO2 3286071 SAEVPIZUFSKFQK-WYMLVPIESA-N 481.508 4.141 0 40 JIAB CCOc1cc(Br)c(CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)cc1OCC 8735496 AWAHJRAZGKLHBB-QFIPXVFZSA-N 459.340 4.140 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)c3cccc(Br)c3)n2)cc1)S(C)(=O)=O 8762562 IDTTYWZMPQVFBM-UHFFFAOYSA-N 466.382 4.221 0 40 JIAB O=C1N(c2cccc(Br)c2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 8828015 TUAOBQYHUONLPV-HOTGVXAUSA-N 475.286 4.080 0 40 JIAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCC(C)C)c(OC)c1 8845316 BOHDRXIPQDLTNC-XMMPIXPASA-N 451.523 4.017 0 40 JIAB COc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1 9199011 LJLGAGGUOMSHKE-CQSZACIVSA-N 468.966 4.469 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1C 9200777 JGPPXELOLAELMA-NRFANRHFSA-N 488.613 4.459 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9237243 GGNHLRFUPRAQCH-MSOLQXFVSA-N 458.385 4.364 0 40 JIAB COc1cccc(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)c1 9268311 QTIJYLBHJKACGL-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)cc1 9283610 HRHZNIVMMNGGCP-UHFFFAOYSA-N 458.514 4.013 0 40 JIAB CCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O 9409111 QPOBKGPHWPUBML-XMMPIXPASA-N 451.523 4.247 0 40 JIAB Cc1c(C)n(-c2cccnc2)c2ncn3nc([C@@H](CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9418684 ZVZPXPPMUYHLKS-OAQYLSRUSA-N 479.544 4.463 0 40 JIAB COC(=O)CSCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(C)cc1 9443949 NHFKEYCCGYAXMJ-IBGZPJMESA-N 461.381 4.341 0 40 JIAB CCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2nnnn21 9593993 ILOSQPQATYIHDT-IBGZPJMESA-N 469.343 4.152 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(Cl)cc2)c(OC)c1 9661132 WVJQFLFDUPZVRM-UHFFFAOYSA-N 489.923 4.233 0 40 JIAB C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 9667306 KNVSXLQUNSDJMQ-DCFHFQCYSA-N 464.569 4.450 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCc1ccccc1Cl 9831305 PTUACJTXBJDGFD-UHFFFAOYSA-N 489.938 4.134 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974437 BDCZJJROEXAEFF-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1Cl 9974671 OWCJXYNTQCZDLZ-CQSZACIVSA-N 457.379 4.350 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 10027219 NXBULPQALAQTLE-NRFANRHFSA-N 473.620 4.081 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 10032352 XLIISKDBFPCMDW-IGKIAQTJSA-N 491.975 4.107 0 40 JIAB COc1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl 10851658 KHUMDXIUMMLIJV-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CCN(Cc1ccccc1)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 12601498 MDYXFULXSJKDIV-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2)CC1 12609410 XAZCOIICTPKREY-UHFFFAOYSA-N 452.780 4.262 0 40 JIAB O=C(Nc1ccccc1)C(=O)N(c1ccccc1F)[C@H](C(=O)NCc1ccco1)c1ccco1 12641677 YXVTVKRXAJJPDX-QFIPXVFZSA-N 461.449 4.041 0 40 JIAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)on1 12786502 KUTBYXUXNXAUHV-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB Cc1cc(C)nc(Sc2ccc(NC(=O)CN(C)S(=O)(=O)/C=C/c3ccccc3)cc2)n1 12875033 NRRNHTUHMSQVOP-BUHFOSPRSA-N 468.604 4.116 0 40 JIAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12892641 MRXDBJRIGKZUHN-OAQYLSRUSA-N 450.963 4.147 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 12971340 FUHRMWVDZFBOQG-DEOSSOPVSA-N 481.618 4.462 0 40 JIAB COc1ccc2cc(COC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 13017337 WGPFTWCPSHGOCD-UHFFFAOYSA-N 457.523 4.132 0 40 JIAB CCOc1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1S(=O)(=O)N1CCCC1 13039336 UHTXTRVVUSBVJM-UHFFFAOYSA-N 480.590 4.185 0 40 JIAB COc1cc2c(cc1/C=C/C(=O)N(CC(=O)Nc1cccc(C)c1C)C[C@@H]1CCCO1)O[C@H](C)C2 13102833 BIUXMOWUHGHBBW-YJAHHDQYSA-N 478.589 4.295 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506070 KOENLYXXNSDYSA-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(F)c2)o1 13506666 COQIXAWHWCSOOX-DEOSSOPVSA-N 481.524 4.192 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506752 VNXYCHFKMQKMMY-QHCPKHFHSA-N 483.565 4.039 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13507506 KKLCWAAGMKHZBO-VWLOTQADSA-N 493.560 4.143 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(C)c1 13508094 HMOKRTLSCGYNBO-AREMUKBSSA-N 488.588 4.245 0 40 JIAB COc1ccc(NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccc(Br)o2)cc1 13562054 AKGJMGZSTZVGPA-MHWRWJLKSA-N 485.290 4.189 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3ccccc3F)nc3ccccc32)C1 13562504 FJLLBGHRJYUDKK-IAGOWNOFSA-N 454.571 4.411 0 40 JIAB COc1ccc(-c2cc3ccc(OCC(=O)Nc4ncc(C)s4)cc3oc2=O)cc1OC 13692357 DDOWXAJFLMOHMK-UHFFFAOYSA-N 452.488 4.260 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)cc2)cc1 16307318 LXVHBFZFOLDYQP-QHCPKHFHSA-N 476.558 4.350 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 16682801 HOPFFBXUNMOIOD-ZDLGFXPLSA-N 475.906 4.217 0 40 JIAB Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 16742615 CHIGEGOHVQMBGZ-DEOSSOPVSA-N 488.927 4.364 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)c3)C(=O)[C@H]2C1 18244814 AISATLWKGBHDIZ-IEXUWNMDSA-N 472.541 4.108 0 40 JIAB O=C(OCc1cc(-c2ccco2)on1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 18970164 BUPMWCVZZSJXDL-UHFFFAOYSA-N 484.452 4.098 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1 19356784 QMDMDQPDBNKWJY-HSZRJFAPSA-N 482.533 4.112 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)o2)sc2c1CCCCC2 19796996 GKCOHZSCYDDJET-UHFFFAOYSA-N 458.565 4.370 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 20012124 FOLHVTCUXDPXRN-IBGZPJMESA-N 470.566 4.211 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1C)Cc1ccccc1 20013796 JLZMPMGZZKBBEV-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB Cc1sc(NC(=O)c2ccccc2)c([C@@H](c2cccs2)N2CCN(CCO)CC2)c1C 20193577 HXFDHAGSULWCAU-JOCHJYFZSA-N 455.649 4.378 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1C 22108037 ZFRJFFAZTKXKCM-UHFFFAOYSA-N 461.591 4.440 0 40 JIAB CCC[C@@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22254162 GZNNSKNSFQGLNO-OAHLLOKOSA-N 469.003 4.242 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1 22526633 VAHNBEFAZXZMJQ-ZDUSSCGKSA-N 473.378 4.272 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 23128250 DHFFJTLUJOTQGE-FQEVSTJZSA-N 478.549 4.466 0 40 JIAB C[C@H](C(=O)Nc1ccc(NC(=O)c2ccccc2OCc2ccc(F)cc2)cc1)n1cncn1 24704989 GAFVARFSGVLXQF-QGZVFWFLSA-N 459.481 4.448 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)C1=O 26111193 KOAVQAAEVSDQTJ-OAQYLSRUSA-N 465.859 4.253 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1 26214388 CDJVHWOPZPILER-UHFFFAOYSA-N 450.897 4.308 0 40 JIAB CC1=C(C(=O)OC(C)C)C(c2ccc(I)cc2)C(C(=O)OC(C)C)=C(C)N1 27023974 XLDNFPXLUSMBFE-UHFFFAOYSA-N 483.346 4.429 0 40 JIAB COc1cc(/C=C2\SC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)N1CCCC1 32789397 HJWWWMGTXBNLDI-STZFKDTASA-N 468.600 4.411 0 40 JIAB O=C(NCc1ccc(F)cc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302377 YNWVAGZXHHUIAG-UHFFFAOYSA-N 494.567 4.317 0 40 JIAB CCN1C(=O)C(=Cc2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C(=O)N(CC)C1=S 35198247 FKBNSBBKIGYXHR-UHFFFAOYSA-N 485.631 4.112 0 40 JIAB CCN(CC)C(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 39556321 SJDBAZRPJKIPGZ-HMAPJEAMSA-N 460.603 4.389 0 40 JIAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OCC 44901120 HADNPWBAFWNGOK-UHFFFAOYSA-N 475.592 4.313 0 40 JIAB COc1cccc([C@@H]2[C@@H](Oc3ccc(C(F)(F)F)cc3)C(=O)N2C[C@@H]2CCCO2)c1OC 48311732 RIZFCXMDVGFJGB-LDQXTDLNSA-N 451.441 4.233 0 40 JIAB Cc1cc(F)ccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(O)n1 64774613 MBZRFNGFWDAXAD-CQSZACIVSA-N 469.542 4.406 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccccc2Cl)C(C)=O)nc2ccccc21 64791456 VAYHQPJQKUFIGU-UHFFFAOYSA-N 490.947 4.250 0 40 JIAB COC(=O)c1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292336 AXMIVMMVFWTBNE-ZZNYDNHMSA-N 485.334 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)C2)cc1 68834108 JUXFQQNKGMSEMD-FQEVSTJZSA-N 494.588 4.196 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 72332936 NGOOMVFRDKJENK-PKDBKXFYSA-N 479.646 4.443 0 40 JIAB biogenic COc1cc(OC)c([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1OC 96115857 WMDRWROYIONUMG-RDGATRHJSA-N 473.481 4.350 0 40 JIAB biogenic Cc1ccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@@H]5C(=O)O)c(=O)c3Cl)CC2)c(C)c1 101094026 CTHGDUNTBJLGPQ-OZVXJVRASA-N 497.039 4.076 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108823482 FBYLDESKLDRYKD-FPSMNIFISA-N 489.617 4.320 0 40 JIAB CC[C@@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222885731 FESCYYBCJWVLLG-NRFANRHFSA-N 460.983 4.363 0 40 JIAB COc1cccc(N(CCCC(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 222953345 KJHQDFHHVUYIDS-UHFFFAOYSA-N 468.575 4.459 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 223560386 KFIIGXNYNRQWOG-XCZPVHLTSA-N 472.585 4.303 0 40 JIAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc4c(c3)CCC(C)(C)O4)n2)cc1 223604077 HZEVHFQBFFTDII-UHFFFAOYSA-N 457.552 4.060 0 40 JIAB COc1cccc(N(CCCC(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)c1 224067039 MALVWUZXAXDWFK-UHFFFAOYSA-N 452.576 4.147 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224386800 RXFGKXQBQWKHLG-VWLOTQADSA-N 477.630 4.286 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)c2ccccc2)cc1 224599526 WVHGVSLDXIPYRI-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB COc1ccc(CNC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224788156 CMOSFFAWNJNGOE-UHFFFAOYSA-N 488.993 4.108 0 40 JIAB COc1cccc(N(CCCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 225242038 VTUSTNODMQCGBW-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB Cc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999114 JRQWCBYDPUQOBE-UHFFFAOYSA-N 460.047 4.464 0 40 JIAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015957 GHAJJIMFQAUXSP-UHFFFAOYSA-N 467.517 4.134 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)NCc2ccccc2Cl)c1 257218506 DDJIOSROOZHMBV-FXSPECFOSA-N 470.013 4.229 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)COc3ccccn3)C2)n1 257319413 VSIPXZWYQLFOIC-SFHVURJKSA-N 451.958 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)Oc3ccccc32)cc1 260917511 DRZUSWRXCBZKTH-RXFWQSSRSA-N 494.613 4.454 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(C)c2C)cc2cc(Br)ccc21 408583074 YPUOQSIPXFTMDP-CQSZACIVSA-N 485.382 4.258 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)CCCC1=O)c1ccc(Cl)cc1Cl 408663208 YHILFVGVMGQSOM-UHFFFAOYSA-N 453.709 4.426 0 40 JIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408672068 VBDORTOKGGFEGW-OAHLLOKOSA-N 460.873 4.099 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c1C 408674351 ZFNGKRNCWOUCGK-BKMALILDSA-N 474.557 4.188 0 40 JIAB COc1cccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 409111029 AITFXYFCYRMZCU-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccccc1F 409167104 HCJUTUHMWXKFMQ-SFHVURJKSA-N 495.938 4.166 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Cl)c1OC 409234051 YFWPEAMPAMAWLO-WOJGMQOQSA-N 476.938 4.431 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccccc1O 409412032 QGNIKAQPSJSKOF-UHFFFAOYSA-N 480.331 4.006 0 40 JIAB COc1ccccc1-c1cc(NC(=O)Cn2cc(C(N)=O)c3ccccc32)n(-c2ccccc2)n1 516698114 DLBHTSXPOHXNED-UHFFFAOYSA-N 465.513 4.240 0 40 JIAB CO[C@H](Cn1c([C@H](C)Oc2ccccc2F)nnc1N1CCC2(CCN(C)C2=O)CC1)C(C)(C)C 1517818136 WKRUZEQZYNUWAF-GHTZIAJQSA-N 487.620 4.067 0 40 JIAB CCC(=O)Oc1ccc(OC)cc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 684431 GNOFWAOCKFYZLT-HSZRJFAPSA-N 480.546 4.419 0 40 JIAB COc1ccc(NC(=O)c2cc3nc(-c4ccc5c(c4)OCO5)cc(C(F)(F)F)n3n2)c(OC)c1 721104 LGXAOAXHYLYWJQ-UHFFFAOYSA-N 486.406 4.413 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 1374155 GQCGWNFVIOHZSH-FYYLOGMGSA-N 450.587 4.070 0 40 JIAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2148233 ORVBCMVPZJJNOM-WAIKUNEKSA-N 457.548 4.017 0 40 JIAB biogenic CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccc(Br)cc2)CCO1 2369132 LAEZQJWZUHSRKV-XJKSGUPXSA-N 452.374 4.256 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)cc1 2691679 HAZBIPRXZWJNEW-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N(C)C4CCCCC4)c3)cc(=O)oc2c1 3280493 LJGDUYHVXSSHDH-UHFFFAOYSA-N 469.559 4.412 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1C 3280939 URAXANZAFLAJIK-UHFFFAOYSA-N 457.914 4.055 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1C 3415763 NJLBINBPUWMGER-UHFFFAOYSA-N 486.041 4.361 0 40 JIAB O=C(OCC(=O)c1cc2ccccc2o1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3525885 FEWUJRBPPLJHIJ-UHFFFAOYSA-N 461.495 4.224 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)sc2c1CCCCC2 8682304 GRMABPDTNAPVJT-UHFFFAOYSA-N 478.636 4.477 0 40 JIAB C[C@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 8708543 JBBRSGOVGLGCRL-HNNXBMFYSA-N 485.997 4.047 0 40 JIAB COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 8825737 WUWWLJLBVBJNAN-KADSFNECSA-N 484.858 4.067 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1Cc1ccccc1 8897568 DVZHTFHDLJXLSN-UHFFFAOYSA-N 473.602 4.336 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2Br)S(=O)(=O)c2ccc(F)cc2)cc1 8918757 YYQSHQPAFKTKOW-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 9071384 QOXWMHUIAAHGSK-QKSFETHESA-N 483.568 4.321 0 40 JIAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)CN2C(=O)NC(CC)(CC)C2=O)c2ccccc21 9285571 KSBMQWWORYAMGI-UHFFFAOYSA-N 475.545 4.165 0 40 JIAB Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Oc2ccccc2)cc1 9308593 PBIWUXQOOZRILV-UHFFFAOYSA-N 493.567 4.474 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)C1=O 9516368 YHUIRAVSQUOLPS-VWLOTQADSA-N 471.542 4.103 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1)c1cccs1 9537097 YCEJMCWKVDYHEU-UHFFFAOYSA-N 477.542 4.220 0 40 JIAB CCOC(=O)CCCN1C(=O)CS[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 9580884 PIXZMSLNZFGWAF-VWLOTQADSA-N 465.575 4.465 0 40 JIAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)Nc1ccc2c(c1)OCCO2 9599910 HEEYQEAQWFXJPO-UHFFFAOYSA-N 486.619 4.195 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2[C@@H]1c1ccncc1 9638127 SFHGSEGICRJIMY-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3C)ccc2N2CCCC2)cc1 9672312 NSZDYTAXUCBGBN-UHFFFAOYSA-N 495.601 4.422 0 40 JIAB CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1coc(-c2cccs2)n1 9730375 WLZNMUCVCKDTOE-XMMPIXPASA-N 465.531 4.081 0 40 JIAB O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12)c1ccccc1 9973890 FISMHZZNLSEUNA-ZEQRLZLVSA-N 483.476 4.314 0 40 JIAB COc1ccc(CN(C)CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1F 9984578 UOUVZBLJQILYMJ-UHFFFAOYSA-N 456.539 4.332 0 40 JIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 10130963 UZCQQBUEXVMIIA-DHIUTWEWSA-N 475.497 4.086 0 40 JIAB C#CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1 10355139 GMBFXRFWDMXWQZ-XMMPIXPASA-N 488.569 4.352 0 40 JIAB CCCn1c(SCC(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc21 11235742 LDWDMZOEPMIZSW-INIZCTEOSA-N 482.027 4.001 0 40 JIAB CC(=O)Nc1nc(CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)cs1 12364463 NZFXMOWXJWAAPC-LJQANCHMSA-N 465.560 4.487 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1)c1ccc(F)cc1 12376289 UIQOYBBDOHVXKA-UHFFFAOYSA-N 450.539 4.035 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc3ccccc3s2)c1 12544829 LQXHEMCFCUTMPF-UHFFFAOYSA-N 467.572 4.378 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)c2)cc1 12548567 MQBBBMJISZWENL-AREMUKBSSA-N 494.613 4.390 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)N1CCCC1 12563067 BBQNGRZIFSMLLQ-AUSIDOKSSA-N 475.680 4.268 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)N(C)C)cc1 12605051 CCMOXNACJFDDOB-DEOSSOPVSA-N 481.618 4.146 0 40 JIAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 12677229 LLZAOGMCRTUCEH-IBGZPJMESA-N 489.420 4.328 0 40 JIAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)c1 12713210 HXVWIIODUMVYPR-MUUNZHRXSA-N 499.615 4.372 0 40 JIAB CCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874450 LTJVWCZRCQAUIJ-NGOKVRLYSA-N 475.589 4.407 0 40 JIAB biogenic C[C@@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2 12906395 OQDNYRUILUGRJW-OAHLLOKOSA-N 457.548 4.349 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)cc1OC 12972186 HQVKUOLSCUOJKE-UHFFFAOYSA-N 462.572 4.057 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)ccc1Cl 12985667 RXZSCYPWWXFYEM-LJQANCHMSA-N 478.998 4.119 0 40 JIAB CS(=O)(=O)c1cccc(C(=O)NCCCCOc2ccc(OCc3ccccc3)cc2)c1 13012501 QETCDPBWHPUHPP-UHFFFAOYSA-N 453.560 4.258 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1cccn1C 13032008 ZBYOLPYDJZOFRV-SANMLTNESA-N 486.620 4.412 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)CC2=O)cc1 13058527 GXQUJVWWSDERLR-FQEVSTJZSA-N 460.603 4.255 0 40 JIAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 13500105 GGRPZQFCLBJSGP-XZOQPEGZSA-N 464.614 4.288 0 40 JIAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500125 WBUUZOFYSSRKGM-JOCHJYFZSA-N 480.613 4.062 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507636 KEAQFGRYGLXILG-VWLOTQADSA-N 477.561 4.443 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccn1)N(C(=O)c1ccc2c(c1)OCCO2)c1ccccc1 13563960 OWVLLMLXXFWXES-VWLOTQADSA-N 457.530 4.300 0 40 JIAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)N1CCN(c2ccccc2F)CC1 13564615 WDYCWPQJJOMUHU-UHFFFAOYSA-N 492.526 4.236 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Cl)cc23)c1 13591756 JBGSSNAOFQXFKW-MBSHLRGSSA-N 457.958 4.168 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 14170782 CKHFBDLYVXNIOI-UHFFFAOYSA-N 493.566 4.270 0 40 JIAB COc1cccc(/C=C/C(=O)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1 14198892 YSGQJAZQCWEJQO-BQYQJAHWSA-N 492.626 4.079 0 40 JIAB CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 16751232 XLHNFQKAVMCSLN-MUUNZHRXSA-N 450.494 4.449 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cc(C)ccc4C)ccc32)cc1 17026580 QGBGNTPPBYOCLM-UHFFFAOYSA-N 486.615 4.254 0 40 JIAB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)c(C)c1 17045477 WIALYVCRTKGXAS-XMMPIXPASA-N 460.534 4.436 0 40 JIAB O=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(Cl)cc2)N1 17467067 XVNBYWYFFIBRGH-CPUCHLNUSA-N 451.203 4.079 0 40 JIAB O=c1[nH]c(=O)n(-c2ccc(Cl)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2 19848646 IERBRJDFXHFKCL-UHFFFAOYSA-N 494.804 4.433 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1)c1ccc(Br)cc1 20024103 QMWPRZZRVOTVQB-HNNXBMFYSA-N 467.429 4.336 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1-c1ccc(CO)o1 20151768 DYGARCDZJJQWEY-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449638 ACOSTKOKLXGDDS-HNNXBMFYSA-N 467.522 4.176 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OCC 20493397 XEPJCIKVCWBAAG-SFHVURJKSA-N 492.613 4.042 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nccnc2N2CCN(c3cccc(C)c3C)CC2)cc1 21363807 ISFBCVWIBVVWFX-UHFFFAOYSA-N 475.618 4.353 0 40 JIAB Cc1cc(N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)nc(C(C)C)n1 21417174 FRSJCZMMFIYZNW-UHFFFAOYSA-N 455.509 4.123 0 40 JIAB O=C(CCCOc1cccc(Br)c1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22227346 RUVKQUXVFLDHJR-UHFFFAOYSA-N 491.411 4.064 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cc(C)c(C)cc3C)CC2)cc1C 22539909 NVIVWKSKUHCLSW-HXUWFJFHSA-N 458.624 4.207 0 40 JIAB C[C@@H](OC(=O)c1sccc1-n1cccc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 22888459 UHHLKYYRIUDYBW-GFCCVEGCSA-N 463.437 4.088 0 40 JIAB COCCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@@H]32)nc2ccc(Br)cc2c1=O 23078530 KLGVRWRUQXNOEN-BEFAXECRSA-N 494.455 4.079 0 40 JIAB CCOc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccccc1Cl 23471964 IXZGPKOPKATEJF-HNNXBMFYSA-N 471.823 4.140 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(C)n3C)c2)cc1Cl 23575601 XFVHUGJAEBGVQH-UHFFFAOYSA-N 491.997 4.043 0 40 JIAB CC(C)CCn1c(COc2ccccc2)nnc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1 23594494 FIKKFRNNHJJFDR-UHFFFAOYSA-N 497.640 4.483 0 40 JIAB COc1ccc([C@@H](CNCc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 24981527 RZBCCPQBVYBJIF-HHHXNRCGSA-N 469.589 4.106 0 40 JIAB Cc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2F)cc1 27580086 MBRMZYNWLKWSKS-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB COc1ccc(-c2nc(NC(=O)[C@H](C)NS(=O)(=O)c3ccccc3C(F)(F)F)sc2C)cc1 29169248 OZSCHPVHMMUPME-LBPRGKRZSA-N 499.536 4.451 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C[C@@H](NC(C)=O)c1ccccc1Cl 32922325 ORXBAQWBZGABIW-HXUWFJFHSA-N 490.000 4.180 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(COCc4ccccc4)cc3)C2)s1 32925085 RVGJTBNQTGLKLU-DEOSSOPVSA-N 498.670 4.490 0 40 JIAB Cc1ccccc1-c1noc(CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)n1 33130605 GBGGZSRVFSCXBS-UHFFFAOYSA-N 474.498 4.417 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc(F)c(Cl)c2)cc1 33141770 CEOYZXDITRQJSY-UHFFFAOYSA-N 468.959 4.304 0 40 JIAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NCCc2ccccc2)CCN(Cc2ccccc2)C3)cc1 35456385 XIIPTYKFFUEESK-UHFFFAOYSA-N 492.623 4.136 0 40 JIAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35843341 DSURUBCWJNTTIP-PLOUGOBLSA-N 470.356 4.041 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2-c2ccccc2)C1 36436204 PHQIZJSHLHWMOW-JBYIUTFZSA-N 464.591 4.376 0 40 JIAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(OC(C)C)cc5)no4)ccc3c2=O)cc1 38655366 KVZZMKUZSYAKLV-UHFFFAOYSA-N 484.512 4.251 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCC(NC(=O)c4ccncc4)CC3)c2c1C 40155546 LJSKOSSKBZCJOA-UHFFFAOYSA-N 478.666 4.334 0 40 JIAB O=C(Nc1ccc(NCC(=O)N2CCN(c3ccccc3)CC2)c(C(F)(F)F)c1)c1ccco1 40155657 SNTJXRKFAKEDEB-UHFFFAOYSA-N 472.467 4.311 0 40 JIAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCC(c3noc4cc(F)ccc34)CC2)c2ccccc21 40266828 CHRQNVCUWCCNSE-QHCPKHFHSA-N 451.454 4.012 0 40 JIAB O=C1C[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399710 RVALPAPLFASQOY-CQSZACIVSA-N 462.268 4.024 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 44901774 IAOHHFGCUJJJQJ-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB COCCCn1c(=O)c2ccccc2n2c(SCc3ccc(OCc4cccnc4)cc3)nnc12 48355935 DISQEFUDLYPERZ-UHFFFAOYSA-N 487.585 4.347 0 40 JIAB O=C(NCc1ccncc1)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 48990808 XETNQVGEPWRFLO-KRWDZBQOSA-N 484.423 4.318 0 40 JIAB Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)c3ccc(F)cc3)ccc21 57264332 GBMYOGGQSZKEIR-UHFFFAOYSA-N 457.553 4.329 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1Cl 59475233 WQWIJPKVSCOABM-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1-c1noc(C2CCCCC2)n1 64789610 SBLYYCITLABRNR-UHFFFAOYSA-N 496.633 4.299 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c(OC)c1 138801392 REMPTOWIDRJSGG-SFHVURJKSA-N 490.512 4.031 0 40 JIAB C(=C\[Sn](c1ccccc1)(c1ccccc1)c1ccccc1)\c1ccccc1 195756187 LVYYLJDTNUFXQO-UHFFFAOYSA-N 453.173 4.409 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 223143163 MLDMMQKVIXOVDU-IAGOWNOFSA-N 477.399 4.169 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223181734 KJRKAQOVWKTFQZ-GOSISDBHSA-N 453.764 4.035 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223277839 HSNRGKAHXCGTAV-RTWAWAEBSA-N 459.541 4.425 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 223801319 QLNJFDMHVACHMM-KRWDZBQOSA-N 453.004 4.122 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002472 OAAIUUMTMPHKLN-UHFFFAOYSA-N 471.667 4.138 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 224574607 AHKDROUHOHPKEJ-RUZDIDTESA-N 490.600 4.249 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 224778732 NUBBFSVMNOMFKB-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc21 225089913 LZEAYOTYNKKSGK-UHFFFAOYSA-N 485.562 4.056 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 225224897 UEOQPGVCQICXET-FTJBHMTQSA-N 498.612 4.088 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 225427667 PTWVEJGKZHVFPL-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225459437 ATKRRXRWXSAXGQ-VXKWHMMOSA-N 469.636 4.321 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC4(CCCCC4)Oc4ccccc43)CC2)cc1 225494363 CAIOXYMMYQMUCT-DEOSSOPVSA-N 498.645 4.439 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1 225849097 LCNXCABQNYGDJC-GOSISDBHSA-N 450.560 4.107 0 40 JIAB Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(C(=O)c3ccccc3F)CC2)ccc1Cl 257206498 BDTFZNAENIPPLO-UHFFFAOYSA-N 488.987 4.338 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257237905 HITGGOURVBFTTK-HSZRJFAPSA-N 479.625 4.386 0 40 JIAB CC1(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCCC(=O)N3)C2)CCN(C2CCCC2)CC1 257256269 KKTXHOXTQYGWPA-WNCULLNHSA-N 455.618 4.225 0 40 JIAB COc1cccc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c1 260815234 UOFCDOKNXJNJTG-AREMUKBSSA-N 466.603 4.456 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)cc1C 408550294 CKRIXDFCOXXAFZ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 408551193 MEQZPDZEZLSGAI-HNEYUBDGSA-N 497.411 4.294 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408646357 ITHBNKSQNMGGGP-HBGVWJBISA-N 452.938 4.310 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1c(CC)cccc1CC)N1C(=O)c2ccccc2C1=O 408660397 LERVBVCPCVQTHM-OAQYLSRUSA-N 450.535 4.148 0 40 JIAB COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 409058568 YVIWIILGCAWZOQ-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(C)cc3)c(OC)c2)N2NC=NC2=N1 409183030 RQEXEEFYDINWIZ-XMMPIXPASA-N 462.550 4.459 0 40 JIAB CC[C@H](C)n1ncc2c(C(=O)Nc3nc4ccc(S(=O)(=O)N5CCCC5)cc4s3)cc(C)nc21 508942288 PMPIYEDEYYPJSA-HNNXBMFYSA-N 498.634 4.357 0 40 JIAB O=C1CN(c2ccc(NC(=O)c3c4c(nc5ccccc35)/C(=C\c3ccccc3)CC4)cn2)CCN1 512412833 XXDYCVDUJPZEFG-SILNSSARSA-N 475.552 4.305 0 40 JIAB NC(=O)[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Cc1ccccc1Cl 593981976 RLTPEJXCORCWAB-CVDCTZTESA-N 498.410 4.315 0 40 JIAB C[C@H]1CCc2c(sc3nc(CCC(=O)Nc4ccc(CN5CCCC5=O)cc4)nc(O)c23)C1 614136357 NTAPFBVWDKBMOU-HNNXBMFYSA-N 464.591 4.215 0 40 JIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cc1ccc3c(c1)OCO3)CCOCCO2 1615079743 HXLFASZDWOBWMH-UHFFFAOYSA-N 459.542 4.295 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)NC2CCCCC2)c1C 872068 TXBCRYOVFIJBMD-UHFFFAOYSA-N 460.552 4.175 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1 880072 NOFFJCRCFMAXCZ-QFIPXVFZSA-N 467.591 4.313 0 40 JIAB Cc1cccc(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@@H](C)C(=O)NC2CCCCC2)c1 898349 ILADLVZYQZTIJH-KRWDZBQOSA-N 497.665 4.190 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCCc2ccccc21 912520 RDRPRCFEIKNZCV-DEOSSOPVSA-N 488.592 4.219 0 40 JIAB CCOc1c(Br)cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc1OC 959412 WRICMVZTWHVAMU-IBGZPJMESA-N 484.354 4.376 0 40 JIAB COc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)cc1 959933 GCPWFTJZIOGZPJ-UHFFFAOYSA-N 461.905 4.379 0 40 JIAB COc1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)c(OC)c1OC 994300 QJCMNKGKORPLJH-ZSOIEALJSA-N 499.688 4.315 0 40 JIAB COc1ccc(OC)c(Nc2nc(Cn3c(C)nc4ccccc4c3=O)nc(Nc3ccccc3)n2)c1 1084120 KGZZNGPHWAQGGE-UHFFFAOYSA-N 495.543 4.443 0 40 JIAB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2cccc(I)c2)cc1 3361327 BNIOMYZXXJOONJ-JXMROGBWSA-N 453.301 4.208 0 40 JIAB CO[C@]1(c2ccccc2)O[C@@H]2O[C@H](C)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 5664963 ZMXTVZDIPJQASW-PVQKPWHJSA-N 490.508 4.055 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)nc1C 6089521 HAPTXKZKAWWZQA-UHFFFAOYSA-N 469.592 4.480 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCC(C)CC2)cc1 6322193 IXFBLHOCUDPUMW-VWLOTQADSA-N 472.593 4.010 0 40 JIAB CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 8678214 MGQIVAGZFAAEOK-XMMPIXPASA-N 476.577 4.217 0 40 JIAB CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nnc2c3ccccc3n(C(C)C)c2n1 8683325 LZYVRKCGRKKISI-UHFFFAOYSA-N 496.593 4.175 0 40 JIAB CCCn1c(COc2ccc(Cl)cc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8719811 JMZKBPHRXUVZIO-UHFFFAOYSA-N 484.405 4.353 0 40 JIAB CCCC(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 8831714 ROYXWTKUHKRBAS-UHFFFAOYSA-N 472.483 4.322 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccncc1 8901391 CAGGAEVWBFNKPB-UHFFFAOYSA-N 490.976 4.369 0 40 JIAB Cc1cccc(-c2nnc([C@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)c1 9051755 KEEDIPTTZGYRKO-SFHVURJKSA-N 462.579 4.375 0 40 JIAB O=C(COc1cc2ccccc2cc1C(=O)NCc1ccccc1)NCc1ccc2c(c1)OCO2 9056397 XJPISYNHLDKCTR-UHFFFAOYSA-N 468.509 4.194 0 40 JIAB CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 9170543 VLWRLBJAYXCVAY-UHFFFAOYSA-N 453.358 4.021 0 40 JIAB CCn1c(SCc2csc(Nc3ccc(OC)cc3)n2)nc2cc(S(N)(=O)=O)ccc21 9200863 JMPOTAHXEBHIJR-UHFFFAOYSA-N 475.621 4.205 0 40 JIAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 9216434 NRLWNLRENGDLEJ-SUMWQHHRSA-N 474.604 4.207 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)oc(C)c1C(C)=O 9244481 CHGHOMIOZNKQJT-UHFFFAOYSA-N 488.493 4.110 0 40 JIAB Cc1c(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9341991 XFMWSNBQBFSNLX-QGZVFWFLSA-N 499.972 4.356 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 9540071 ODABYJRGEOYQOV-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1CCc1cccs1 9633728 RCYPGEWJMYWKKE-HSZRJFAPSA-N 474.586 4.236 0 40 JIAB CCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2c(OC)cccc2s1 9708033 RQMRLADBJJONOP-UHFFFAOYSA-N 467.572 4.341 0 40 JIAB Cn1cc(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)cn1 9730086 FPLYQDGGVQCKOY-UHFFFAOYSA-N 473.986 4.117 0 40 JIAB COc1ccccc1N(CC(=O)NCCCc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 10110726 JYSFGRZSNCXDOW-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(Cl)cc3)c3ccccc32)cc1 10272460 NAFAMSLWNKBRAD-SANMLTNESA-N 492.000 4.244 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)cc1F 10272559 IUWOEQJMLFNJIS-UHFFFAOYSA-N 489.594 4.079 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1cccc(OC)c1OC 11024109 YHZJDPMIDOXTRK-QHCPKHFHSA-N 498.543 4.294 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)NC[C@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 11907092 APOIWDUZNKSEDR-JOCHJYFZSA-N 495.022 4.016 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 12508560 LCWYOOBGHDKPGA-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB O=C(Nc1ccc2ccccc2c1)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1Br 12567041 UYZUKTZOOPPTPN-GOSISDBHSA-N 489.391 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)cc1 12661926 ZHYBVRSAVHTTHS-QFIPXVFZSA-N 491.565 4.213 0 40 JIAB biogenic CCC(=O)N(c1nnc(SCC(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)s1)C1CC1 12676764 ANJASBFLLFEXOT-UHFFFAOYSA-N 470.624 4.285 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)n2)cc1OC 12803736 HAPHMUSTACVQLG-LJQANCHMSA-N 484.622 4.337 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2C1=O 12808055 PJMPFKGNSAJGPA-UHFFFAOYSA-N 462.333 4.100 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCc1ccccc1 12889093 MQJIDHWFMDIVBJ-PQRZKXTNSA-N 493.673 4.315 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)COc2ccc(C(C)=O)cc2)sc2c1CC(C)(C)NC2(C)C 12951074 JVHRRYDRVCZQLV-UHFFFAOYSA-N 458.580 4.304 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCCCC1 12976402 FGJQWGQGQXWLKV-PMACEKPBSA-N 464.031 4.128 0 40 JIAB O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1cc(Cl)ccc1Oc1ccccc1 13100927 ILJSAVOFKSRVOB-UHFFFAOYSA-N 480.826 4.495 0 40 JIAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)n(-c2ccccc2)n1 13134268 OPZCRGFHXBJJPU-UHFFFAOYSA-N 471.542 4.263 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1 13505744 LCNBVVWFXACVDU-SANMLTNESA-N 498.624 4.385 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13506760 SLAWUAYIDVXZBF-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB CCCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 13618352 SPEBLRWNWQIYHE-WWOVWOHCSA-N 493.585 4.179 0 40 JIAB O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 13811639 RRLJNUXGCNKSCN-XUVXKRRUSA-N 460.361 4.274 0 40 JIAB COc1ccc(C)cc1N1C[C@@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1=O 13988362 XEXBINYDEYTTJL-ROUUACIJSA-N 465.575 4.178 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14154391 JMFIABIPEZAKAY-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 14406502 UVRXAALTOUGCNY-UHFFFAOYSA-N 496.460 4.051 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cccc(C(F)(F)F)c2)cc1 14410833 GTUGCSZCBCRCEU-UHFFFAOYSA-N 472.529 4.140 0 40 JIAB CCc1ccc(Cn2nccc2NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 15613537 MBMFGZUQMIDKMJ-UHFFFAOYSA-N 471.538 4.123 0 40 JIAB COc1ccc2nc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1 15906057 UEEHZRQCWUJZBV-KRWDZBQOSA-N 465.984 4.140 0 40 JIAB COc1ccccc1N1CCN(Cn2nc(-c3ccc(F)cc3)n(C[C@H]3CCCO3)c2=S)CC1 16076241 YLNFLWUGWGTQGE-OAQYLSRUSA-N 483.613 4.187 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(CCC(N)=O)n2CC(C)C)c2ccccc2)c1 17274296 JFGGBYAOWIOCJH-QHCPKHFHSA-N 465.623 4.441 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3)C(=O)[C@H]2C1 18244818 SAOYEBSVQYIHDU-IEXUWNMDSA-N 472.541 4.108 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19820773 VZBCPMRLEKHOSB-FTJBHMTQSA-N 499.567 4.412 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(Br)c3)o2)cc1OC 19929163 DBCISVVSGDVAIA-UHFFFAOYSA-N 464.341 4.171 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(C)cc(C)c1 20006932 DIZYTXDXAAPXDF-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2cccnc2)CC1 20714696 MPYABNUDSSMYMF-AREMUKBSSA-N 456.546 4.085 0 40 JIAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccccc1OC(F)(F)F 20745240 ORCPLJLFNJLBJP-IBGZPJMESA-N 460.412 4.275 0 40 JIAB C[C@@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)NCc1ccc(F)cc1 21644479 MYELANWUHLCZMZ-UZUQRXQVSA-N 486.572 4.465 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N2CCC[C@H]2c2ccccc2)c1 22328629 ODRPXHNSYVBNHT-FQEVSTJZSA-N 465.413 4.457 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)ccc1Cl 22429121 WGWAGNMEDRZUMQ-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 22514345 FBZBKDMPSYFQPH-QHCPKHFHSA-N 470.547 4.301 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C[C@@H](C)C[C@@H](C)C2)sc2c1CCN(Cc1ccccc1)C2 22705972 IHTFCKCMSUHVFC-KDURUIRLSA-N 469.651 4.400 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NCc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)cc1 22800462 YIXTXYBZXNVNDF-JOCHJYFZSA-N 460.603 4.123 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1OCC 23532801 QWAFKUPIQKOMSD-UHFFFAOYSA-N 488.947 4.481 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1 23652198 PIAPRVHPGXVTQI-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N[C@H](c2cc(OC)cc(OC)c2)c2nccn2C)cc1OC 24022614 KSGOHIJILMQTDP-NDEDVSTASA-N 485.968 4.417 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)Cc1csc2nc(-c3ccccc3)cn12 25776402 YRECEADOUHYTHJ-UHFFFAOYSA-N 458.465 4.120 0 40 JIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN[C@H](c2ccccc2)c2ccccn2)c2ccccc2N1 29119794 GMBVMPKSKKXYBB-NZQKXSOJSA-N 454.452 4.067 0 40 JIAB CC(=O)c1sc(NC(=O)C2CCN(C(=O)OCC(F)(F)F)CC2)nc1-c1ccccc1 32869097 VCPGPSWXLDCCQA-UHFFFAOYSA-N 455.458 4.362 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(C)c(Cl)c2)CC1 34707343 QJMHTNOHDFCNNM-UHFFFAOYSA-N 479.433 4.487 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)cc2)cc1Cl 34869352 BXUSMDYKBAYWSP-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2 36369767 YSEIVCZDDQBAKX-UHFFFAOYSA-N 462.015 4.218 0 40 JIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 38713491 RXRAQWGFRIFVSR-OAQYLSRUSA-N 457.505 4.016 0 40 JIAB Cc1csc(NC(=O)C2CCN(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)CC2)n1 40149655 TYFFTKXQYLSRHH-GOSISDBHSA-N 483.619 4.134 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1OC 40283820 ZMGLYQOENVNXKP-JWQCQUIFSA-N 473.529 4.211 0 40 JIAB COc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)c1 40399574 DMEKHUOQPAMOEN-ZDUSSCGKSA-N 488.331 4.202 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 44803767 JFLRIRFTCPKFHZ-FQEVSTJZSA-N 477.584 4.123 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1 44904153 VWBKMLZBKZCLGD-MRXNPFEDSA-N 494.635 4.006 0 40 JIAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086862 YSBDCWNNIBWMBU-XZOQPEGZSA-N 452.595 4.029 0 40 JIAB Cc1nn(C)c2[nH]c(=O)c(CCC(=O)N(CCCN(C)C)Cc3ccc(Cl)c(Cl)c3)c(C)c12 48308855 RPIVLUBAQNGSBN-UHFFFAOYSA-N 492.451 4.098 0 40 JIAB Cc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c(Br)c1 67301778 FUMBRBOAOIVNJX-UHFFFAOYSA-N 490.785 4.117 0 40 JIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCN1S(=O)(=O)c1ccccc1Cl 72341502 YJJOHOWFKXDTAO-IBGZPJMESA-N 457.987 4.092 0 40 JIAB Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccccc2I)o1)c1c(O)n[nH]c1C 96193518 AUGCNKFNDPAQJR-UHFFFAOYSA-N 476.274 4.206 0 40 JIAB O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1c[nH]c(C(=O)N2CCCC2)c1 96305643 VDZQYMMMUFZKNI-UHFFFAOYSA-N 492.570 4.119 0 40 JIAB COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335869 MXJBWUVNAQXDAY-KRWDZBQOSA-N 458.463 4.201 0 40 JIAB Cc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)CN2CCOCC2)c1 97104896 OHHPFMPIDWLPJP-SANMLTNESA-N 495.583 4.451 0 40 JIAB COc1cccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OC(C)C 107723998 GZGSGTMQSGVVBL-BKUYFWCQSA-N 466.559 4.104 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108841187 TYELANYQHCWJKM-ACTFIFLWSA-N 454.567 4.102 0 40 JIAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)c1 138856886 AHMCGYWBGOIATF-SFHVURJKSA-N 490.512 4.031 0 40 JIAB C[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222919267 YGXUDFMSJAOZBD-OAHLLOKOSA-N 454.514 4.228 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)s1 223104112 NKLVGAKSSBTFKQ-UHFFFAOYSA-N 454.986 4.357 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1OC 223179352 QWVXJLCXEIZECN-DEOSSOPVSA-N 460.574 4.159 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(F)c(F)c1 223196633 XNRQXVQRTPCBJJ-UHFFFAOYSA-N 476.998 4.214 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)cc1Cl 223856125 WNJUVXWEHCZZOH-CQSZACIVSA-N 491.462 4.206 0 40 JIAB Cc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1C 224667348 HXXJTGVBYPYWRY-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224794134 ZTNQWRZAJXCCIF-INIZCTEOSA-N 484.449 4.060 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 224873151 QPMJUKAUWFACAE-UHFFFAOYSA-N 472.485 4.267 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 225374699 QQRYTKIXMGXEPA-UHFFFAOYSA-N 454.567 4.462 0 40 JIAB COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)c(OC)c1OC 225453111 NFPUFCKJXDFIQS-ZHZULCJRSA-N 466.559 4.170 0 40 JIAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)CC1 225970913 LJMKCAJFASQBDS-UHFFFAOYSA-N 494.709 4.348 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 239328915 JVFCVUDVYQULRM-BYXVQRNISA-N 478.570 4.253 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@H]([C@@H]23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]42)cc1 253618426 DVOGOCFWCLXQJE-YCQAMALFSA-N 474.607 4.423 0 40 JIAB CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408552181 OYNFUBAOSMQBKI-UHFFFAOYSA-N 482.602 4.274 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1 408626431 XDNXPUXKUPPHMY-UHFFFAOYSA-N 495.601 4.058 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408627733 PFJKJYKXSLCOAG-UHFFFAOYSA-N 457.939 4.132 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]12 408660136 KWSLMBUNHQNSPC-WUVXFVIISA-N 498.457 4.203 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c(C)c1 408673836 XTRCNPJGLPKHER-VASINYHSSA-N 474.557 4.188 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)C1c3ccccc3C2(Br)c2ccccc21 408918726 OFNAWVYFVBMYBD-LQDNNDEMSA-N 474.310 4.319 0 40 JIAB CCOc1c(I)cc(/C=C2\NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409171388 AFUWXXOHDXESGQ-DHDCSXOGSA-N 498.704 4.449 0 40 JIAB C[C@@H](NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1)c1ccc2c(c1)CCC(=O)N2 500095023 FIPVYSZDBDTPAR-GOSISDBHSA-N 455.558 4.454 0 40 JIAB CO[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCNC(C)=O)cc2)CC1 585281255 XLYMQECVVYQMRP-AREMUKBSSA-N 458.574 4.181 0 40 JIAB COc1ccnc(C(=O)N2CCC3(CCCCOCCN(C)Cc4ccccc4OC3)CC2)c1 643580220 RGQZHTDVRPZFSE-UHFFFAOYSA-N 467.610 4.024 0 40 JIAB Cc1nc(C[C@H]2CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C2)cc(Nc2ncc(C)s2)n1 2037834998 QCFLDNGXVUGOAP-QGZVFWFLSA-N 488.658 4.378 0 40 JIAB CCc1cc(C(=O)N2CCC[C@]3(C[C@H](OCC4CC4)CN(Cc4cccc(Cl)c4)C3=O)C2)on1 2037879116 VXCJJUPFJQXUFP-NVQXNPDNSA-N 486.012 4.341 0 40 JIAB CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4cccnc4)c4ccc(OC)cc4)ccc1c23 628553 YXFFAZSPDIXFRC-UHFFFAOYSA-N 487.537 4.259 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 878881 HPOPNFZCFLEKJM-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)Nc3ccccc3OC)cc2c1 879898 SBUQVGVJTZUMFB-UHFFFAOYSA-N 460.559 4.340 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CC)sc2c1CCCC2 915466 YDQHESZHUJGBSY-UHFFFAOYSA-N 471.604 4.264 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927338 CFCCHJINBOEXRE-UHFFFAOYSA-N 457.582 4.234 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(Cc3ccc(C)cc3)C(=O)[C@@H]12 1001707 SVBLGDXPYIOBGQ-OHTDUKGKSA-N 453.538 4.160 0 40 JIAB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2291151 BGHWRCCOTDWHEM-HNNXBMFYSA-N 455.440 4.084 0 40 JIAB O=C(COc1ncnc2scc(-c3ccc(Cl)cc3)c12)NCc1ccc2c(c1)OCO2 2616566 CTJMORFYMKEMQF-UHFFFAOYSA-N 453.907 4.436 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)n1 3229556 WPKXDCQMELRMNT-UHFFFAOYSA-N 462.531 4.362 0 40 JIAB Cc1ccc(Nc2nc(COC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)cs2)cc1 3376773 LPUCYIHIZCVXPW-FQEVSTJZSA-N 459.593 4.241 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1 3447403 AICKPIDFQVTHQK-ZDUSSCGKSA-N 496.951 4.396 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1cc(S(=O)(=O)NC(C)C)ccc1Br 3559383 JBSPXCJGTQFREM-UHFFFAOYSA-N 498.395 4.094 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 8383846 PXUSXHHTIDZJJC-MAUKXSAKSA-N 457.910 4.074 0 40 JIAB O=C(O)C[C@H]1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(Cl)cc1 8882390 BWGPJTANFXCCTH-OAHLLOKOSA-N 477.771 4.486 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 8915349 GEIKDPATVKEHLU-HMFYCAOWSA-N 450.457 4.097 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2C)c1 9056874 JVLCUFJYWLGHPB-UHFFFAOYSA-N 466.588 4.129 0 40 JIAB Cc1cc(S(=O)(=O)Nc2cc3c(cc2Br)OCCO3)ccc1Br 9255565 XNMVABVCOMJQTK-UHFFFAOYSA-N 463.147 4.092 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9295285 NIJAXEKHMOJAJQ-XZOQPEGZSA-N 491.548 4.403 0 40 JIAB Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 9413149 AKAGFAXAOWDRNH-UHFFFAOYSA-N 480.402 4.277 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 9427932 RNNSLOUMUUGLOE-QGZVFWFLSA-N 480.590 4.431 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N2CCC(C)CC2)nc2c([nH]c3ccccc32)c1=O 9518301 NCLQTRCDDNPBAV-UHFFFAOYSA-N 462.575 4.226 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccccc1C(=O)Nc1ccccc1 9640861 ZJPCQZVVNGEDII-MRXNPFEDSA-N 469.592 4.112 0 40 JIAB COCCNC(=O)CSc1ccccc1C(=O)N1CCC(c2nc3ccccc3s2)CC1 9671970 NNSHISUCAZVVEF-UHFFFAOYSA-N 469.632 4.171 0 40 JIAB O=S(=O)(NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1ccc(F)c(C(F)(F)F)c1 9741074 KLRGMUKLORPATO-SFHVURJKSA-N 495.447 4.070 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9789065 MWPXTQCKQUUQCU-RCZVLFRGSA-N 459.527 4.167 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)C1=O 9797798 KJHHMMXMPSSAGG-NDEPHWFRSA-N 455.558 4.463 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 9813165 HULHPVWTLBOJTP-CQSZACIVSA-N 471.321 4.402 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccc(OC)cc3)c3ccc(OC)cc3c2=O)cc1 9859110 KLKLOYKFUYBOEI-UHFFFAOYSA-N 463.555 4.462 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2[nH]c3ccccc3c2C1 9900521 RLGFWOPSUCKCNC-OAQYLSRUSA-N 454.368 4.270 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1 9933919 HHERKXNYLZPXNY-LJQANCHMSA-N 496.917 4.043 0 40 JIAB O=C(NCc1cccnc1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 10274459 QEGYBZWCKHTOFY-UHFFFAOYSA-N 481.375 4.195 0 40 JIAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC 12361851 OVTXVOBWMYZRTL-NRFANRHFSA-N 496.507 4.327 0 40 JIAB O=C(Nc1ccc(Cl)c(Cl)c1)c1no[n+]([O-])c1C(=O)Nc1ccc(Cl)c(Cl)c1 12428537 UDWFFOJRMQWRMM-UHFFFAOYSA-N 462.076 4.426 0 40 JIAB COc1ccc(NC(=O)CSc2nc(-c3ccncc3)nn2CC(=O)Nc2ccc(C)cc2)cc1 12475086 AZXUVCQILPEXOB-UHFFFAOYSA-N 488.573 4.027 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 12567498 PYSFOQYHVHXCBU-HNNXBMFYSA-N 476.023 4.410 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2Cl)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1 12581162 NMWMDYTXZUAADB-VAWYXSNFSA-N 484.991 4.404 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1)C1CC1 12604876 GOEXZBYHHSZHIB-UHFFFAOYSA-N 474.174 4.361 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)n2)cc1OC 12738036 CDUKLDPRUAUIIA-FQEVSTJZSA-N 484.984 4.293 0 40 JIAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 12763025 KXAXNPVUZQNMJB-QFIPXVFZSA-N 456.901 4.411 0 40 JIAB O=C(C1CCN(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)CC1)N1CCCCC1 12903528 RCVDCXXKUXXOMH-QHCPKHFHSA-N 457.665 4.008 0 40 JIAB O=C(CSc1nc(-c2ccccc2)cs1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12916491 OCRJUXZFWDZBEJ-UHFFFAOYSA-N 494.063 4.089 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12977102 OSEOXPMEMOVWPP-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1OC 13025284 UEUFFWVWJDPSGW-RUZDIDTESA-N 477.561 4.177 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030962 JUWPQCMBXYOAKC-MHZLTWQESA-N 484.604 4.380 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)N(c2ccc(C)cc2)N1 13038480 MXTXZPQYXDEABC-BJKOFHAPSA-N 454.505 4.254 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cccnc1OCC 13149478 KBCMQHDSRNLCHQ-UHFFFAOYSA-N 458.492 4.082 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13561800 DSGOHXMHNTWIES-FQEVSTJZSA-N 459.520 4.144 0 40 JIAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(C[C@@H]2CCCO2)C4)cc1 13691966 YVYNIGCCBDYCJC-SFHVURJKSA-N 451.475 4.011 0 40 JIAB biogenic CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12 13770554 XFQARDXECZXIJC-QHAWAJNXSA-N 478.520 4.120 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 13811044 IDSGBPNADCNRLW-IMSXRSKXSA-N 494.931 4.417 0 40 JIAB COc1ccc(CCC(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 13944634 RHTHLDBVZMZMHB-HNNXBMFYSA-N 456.955 4.292 0 40 JIAB COc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N(C)Cc1ccccc1 14021795 KFOISCKPHBCRJH-RBBKRZOGSA-N 456.608 4.168 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2C)c2ccccc2O1 14139621 KKRWEMMKLWYBEA-XMMPIXPASA-N 452.514 4.002 0 40 JIAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 14162574 GSJWVWNFQOHNDU-NRFANRHFSA-N 479.529 4.484 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OC 14734340 DSXXVCSONMDVIB-UHFFFAOYSA-N 482.602 4.339 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCCC2)o1 15860428 CBYGMHMUWJLTOL-KRWDZBQOSA-N 459.340 4.414 0 40 JIAB Cc1ccc(S(=O)(=O)NCC(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 16045432 YVADMAJCFFBECV-NRFANRHFSA-N 482.005 4.356 0 40 JIAB C[C@@H](OC(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1)C(=O)Nc1ccc(N2CCOCC2)cc1 16574238 CUHJXDXHWYSMRJ-GOZNNPOBSA-N 468.937 4.079 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3nccs3)c2)cc1Br 16641419 VFGVQBPPMLROQB-UHFFFAOYSA-N 482.381 4.357 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCN(Cc1ccccc1)C2 16837157 DRXGJNWXAIUFSJ-UHFFFAOYSA-N 474.538 4.452 0 40 JIAB CCCCc1ccc(NC(=O)c2cn(C)c3c(=O)n(-c4ccc(Cl)cc4)c(=O)[nH]c23)cc1 17271321 DEHPPFQGBIFTRZ-UHFFFAOYSA-N 450.926 4.266 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)cc1 17323989 UAOWXAGZVAHCJY-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 18176460 HJTLRNWFBJAQRR-UHFFFAOYSA-N 465.856 4.036 0 40 JIAB CCn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1ccc(C)c(Cl)c1 19890600 YDFFSFWFLLAVBM-UHFFFAOYSA-N 470.042 4.363 0 40 JIAB CCN1CCN(C[C@@H](O)COc2ccc3c(=O)c(Oc4cc(C)c(Cl)c(C)c4)coc3c2)CC1 19912278 FBGFDHSDBZZYPS-LJQANCHMSA-N 486.996 4.233 0 40 JIAB CCOc1ccc(NC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936045 PPWKCHZUBXCHCJ-XMMPIXPASA-N 468.575 4.485 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1 20017257 AMECXGHLYXROFX-UHFFFAOYSA-N 474.476 4.283 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 20037230 KIUFCFCGCRSHFF-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1ccnn1C1CCCC1 21284417 HJUMDRFDNJOSQH-INIZCTEOSA-N 458.613 4.228 0 40 JIAB CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC 22108016 MZRSBCHFFWDFNS-UHFFFAOYSA-N 478.416 4.104 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 22231455 ZMAKVSDCPAEIPS-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 22431972 YZJUPOMOGRNMKI-UHFFFAOYSA-N 476.957 4.308 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22539536 SMWCKRKBJLRURU-AOMKIAJQSA-N 460.958 4.246 0 40 JIAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)cc2s1 22565536 PALAQWKZBFHVKZ-UHFFFAOYSA-N 458.565 4.179 0 40 JIAB COc1ccc(CSc2ccc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)cn2)cc1F 23995448 LTGDEGJLDNKKMK-UHFFFAOYSA-N 487.622 4.028 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NCC(=O)NC(=O)NCCc1cccs1 25070660 BHADHUAROCMMOC-UHFFFAOYSA-N 460.781 4.043 0 40 JIAB CCN(CC)C(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116762 JFVZKGNHTSRDQL-UHFFFAOYSA-N 489.663 4.317 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(NCc3ccccc3)s2)NC(=O)N[C@H]1c1ccc(C)o1 32754873 YTRYMTBNONEHLW-SFHVURJKSA-N 485.591 4.015 0 40 JIAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)N3C[C@H](C)O[C@H](C)C3)CC2)c1=S 32926850 KMLOFUDAFFOSBA-CALCHBBNSA-N 478.062 4.060 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)c1 33014332 QSEIPUFTSIBEPQ-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC)c1 33400828 FUPMKMZOHQPYBF-QGZVFWFLSA-N 495.605 4.005 0 40 JIAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 33679590 RKJLDCNPKKTVQT-UHFFFAOYSA-N 489.601 4.163 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CC1 36476324 CGARYZQVDUMAET-UHFFFAOYSA-N 480.996 4.327 0 40 JIAB COc1cccc(C(=O)N2CCN(c3nc4ccc(OC(F)(F)F)cc4s3)CC2)c1OC 36708142 CSLMXJOXEKNLOI-UHFFFAOYSA-N 467.469 4.175 0 40 JIAB COc1ccc(-n2nnc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2-c2cccnc2)cc1 38487712 WRMFCXNSVGDWAH-UHFFFAOYSA-N 453.424 4.287 0 40 JIAB O=C(O)CC[C@H](NC(=O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O 38528771 SAPOQDCTFJVYAO-QHCPKHFHSA-N 488.496 4.095 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(C)c(C)c3)C(=S)N2C)c2ccccc21 39556480 RVTFDKRIYMIXFI-IWIPYMOSSA-N 490.629 4.015 0 40 JIAB O=C(NCCC(=O)OCc1c(Cl)nc2ccccn12)Nc1ccc(Br)cc1 40157149 SUCHFERURHUPEK-UHFFFAOYSA-N 451.708 4.005 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@@H](C)N1CCN(c2cc(Cl)ccc2C)CC1 57054090 UYPRMIDGEJLEAC-QGZVFWFLSA-N 468.985 4.374 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)C(=O)c1ccccc1-2 58370913 KGPDLUYRUOCXCA-UHFFFAOYSA-N 460.555 4.131 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(NC(C)=O)cc1 59099181 KRGDVGFPLDHVOO-UHFFFAOYSA-N 474.384 4.417 0 40 JIAB O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 62588347 RYTJXXDGBCDFPA-CQSZACIVSA-N 471.432 4.343 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccsc2c1=O 67205300 BTWMANZPEWHMRY-UHFFFAOYSA-N 495.582 4.017 0 40 JIAB COc1ccccc1C1(CNC(=O)CS(=O)(=O)Nc2ccc(N3CCCCC3)cc2)CCCC1 70038965 KHKHQWXWZIGQAX-UHFFFAOYSA-N 485.650 4.055 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccs1 96193565 CDZKAYWRJAEOLJ-UHFFFAOYSA-N 454.508 4.020 0 40 JIAB COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 96335792 JRHUNPABBLSEHD-UNMCSNQZSA-N 456.878 4.255 0 40 JIAB C[C@@H]1CN(C[C@H]2CCCN2CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)C[C@@H](C)O1 106755145 GMWHUPHPNGATAQ-PQNGQFLHSA-N 465.642 4.042 0 40 JIAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 195530639 AFZQULUBUKOIDC-MPIKWILSSA-N 482.964 4.485 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1 215705750 ZPWWRHZMMQJEQH-PKAZHMFMSA-N 498.558 4.435 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)c(C)c2)cc1 222761799 MJJMOQADSZPXKB-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccccc2)C(C)=O)cc1OC 223047285 JMKYUVHWOSVYMN-VWLOTQADSA-N 460.574 4.023 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccccc2)cc1OC 223396662 FPOXMEMHRLISSZ-FXBPSFAMSA-N 450.560 4.285 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 223679771 JOZDWBSTMZFXQC-UHFFFAOYSA-N 455.045 4.412 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1 223687205 WRZXDFNFYRAVOH-UHFFFAOYSA-N 469.312 4.137 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223699951 ILVFINUKYMKZPM-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)s1 224309327 UJBRJLVWEVOSOQ-UHFFFAOYSA-N 452.945 4.379 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(F)cc2)cc1 224447264 QTVFSWKUAVDRBN-UHFFFAOYSA-N 454.567 4.467 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)s2)cc1 224542111 XGPRPZZYQXPWIL-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccc(Cl)cc1 224560356 UYGIARJBTMOUPG-UHFFFAOYSA-N 470.978 4.273 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 224871619 YQPWWXNZDFBQQL-UHFFFAOYSA-N 480.892 4.432 0 40 JIAB CCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225439084 WUPAHIRNEMUFKQ-HSZRJFAPSA-N 457.574 4.176 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012590 XOWLBWQBLSCYSV-QZTJIDSGSA-N 482.654 4.165 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 226403762 WPGQABCIAJNACH-ZFYKMKBLSA-N 474.557 4.188 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccccc3OCC(=O)O)CC2)C[C@@H]1Cc1ccc(F)cc1 257247750 JAHSDAIFNBFMAW-DEOSSOPVSA-N 482.596 4.371 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cccc3cnccc23)CC1 257256663 KMKAFKALFAECHX-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1cccc(F)c1 257281223 OOEIVDZFERALOR-GAYSTUHSSA-N 450.554 4.206 0 40 JIAB Cc1nn(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c(C)c1C 257311214 UILBWFPLJPNKDU-FQEVSTJZSA-N 467.017 4.391 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCC[C@H](C)C3)cc(N3CCC[C@@H](C)C3)n2)cc1 260710209 DURMTHOFYOEVLJ-KDURUIRLSA-N 468.671 4.444 0 40 JIAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1 408560909 FOIBNQBFWWYNHY-UHFFFAOYSA-N 452.319 4.249 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Br)cc1 408610055 USUKDTKHVXELFC-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCCC1=O)c1ccc(Cl)cc1 408646363 ITSUFRVXENKOEF-UHFFFAOYSA-N 453.709 4.426 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408668498 UYZNCNJYHJMSOE-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc1)Nc1ccccc1 408671152 YQHZEPABVLHQPY-LENYNDNJSA-N 494.547 4.411 0 40 JIAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)O 408783803 NCSROGYBKTZZHA-IFNMQTAJSA-N 462.955 4.364 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cc(Cl)cc(Cl)c1 409023042 FXGBONGOLICSQH-UHFFFAOYSA-N 498.432 4.461 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 409027779 RKPGKBDTPOCATQ-UHFFFAOYSA-N 479.426 4.257 0 40 JIAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409062024 LZDXKLICKVSELU-GOTSBHOMSA-O 482.391 4.076 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 409124240 ARBSROCSJGQWSZ-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC 409198993 AORMBZANNGOIRS-ZRRZQRFHSA-N 472.357 4.234 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1 409351786 AXIQGLVDBDVJGO-UHFFFAOYSA-N 477.359 4.105 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1 409353947 VEXXJOMZNOOJEX-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1ccccc1Cl)CC2 1549166590 GHTZHRZPIUAFTQ-QFIPXVFZSA-N 467.997 4.051 0 40 JIAB O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 647258 YSDCQNVXTAGNPT-PMPSAXMXSA-N 498.347 4.226 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc4c(c2)OCO4)C[C@H]3C(F)(F)F)cc1 866764 QDQVQXKCJRMEPV-PXNSSMCTSA-N 474.439 4.211 0 40 JIAB Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 913734 CZSOEQXWKCWDCK-UHFFFAOYSA-N 498.402 4.385 0 40 JIAB COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c(Cl)cc1C(=O)O 944169 PFTJSXFLTMBZCI-UHFFFAOYSA-N 474.691 4.087 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1 2078148 DKOVIQGHZJNUQZ-UBFBPUDLSA-N 488.337 4.376 0 40 JIAB O=C(CNC(=O)/C(=C/c1ccccc1)NC(=O)c1ccc(Br)cc1)OCc1ccccc1 2271067 SHTCRVFTCYKXRX-JCMHNJIXSA-N 493.357 4.080 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1 2291640 VTFNPOGAOVHMDK-UHFFFAOYSA-N 451.530 4.348 0 40 JIAB O=C(COC(=O)c1cc2cc(Br)cc(Br)c2oc1=O)c1cccs1 2696603 QDWMODMAKUKNKL-UHFFFAOYSA-N 472.110 4.419 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCc1ccc(Cl)cc1 3293631 NQVIFVWXLWESRD-UHFFFAOYSA-N 475.961 4.095 0 40 JIAB Cn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 3601101 GQWSXRYELKHCRG-UHFFFAOYSA-N 467.660 4.447 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccc(OC)cc2)c2ccc3oc(=O)sc3c2)cc1 3654337 DFNFVXLHHGJZSU-UHFFFAOYSA-N 485.539 4.298 0 40 JIAB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)N[C@H](C(=O)OC)c3ccccc3)nc21 3656467 DOGWUOJNJRAYEG-UXHICEINSA-N 477.590 4.291 0 40 JIAB COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1O 5618523 HXRVGLDRJRNCBG-UHFFFAOYSA-N 488.448 4.214 0 40 JIAB COc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 8589880 BHLWYMFRLYEQQS-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(C3CCCCC3)nn2C)c1 8636182 GZIJQQJFFWEPAA-PMOQBDJRSA-N 495.693 4.419 0 40 JIAB biogenic,in-vitro CSc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)CC(C)(C)C)C[C@H]2C(=O)N3)cc1 8644033 WJIMQLYIQODMOO-UWJYYQICSA-N 451.592 4.163 0 40 JIAB biogenic,in-vitro COc1cc(C(=O)N[C@H](C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC 8670545 FFBXCCHPJUEOSG-CLKRHQIWSA-N 472.626 4.188 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1C 8851875 UKTZMIZEMUDSHM-OAQYLSRUSA-N 493.629 4.444 0 40 JIAB Cn1c(CSc2nc3ccccc3s2)nnc1SCC(=O)N1CCC(c2ccccc2)=N1 8877256 OQKXWJZQXSNNDP-UHFFFAOYSA-N 480.644 4.446 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1C1CCCC1)OCO2 8882645 HEWWGYLLRLKPLS-UHFFFAOYSA-N 465.531 4.174 0 40 JIAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 8941797 VIDCJRDUQOLFDC-NFBKMPQASA-N 498.402 4.183 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1nc2c(F)c(F)c(F)cc2s1 8965672 XOOQLVAJTBLHSV-UHFFFAOYSA-N 466.422 4.223 0 40 JIAB COc1ccc2nc(Cl)c([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)CCC(=O)O)cc2c1 9068505 MEWVIEGZGZXYES-FQEVSTJZSA-N 497.935 4.457 0 40 JIAB O=C(CNc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1Oc1ccccc1 9221373 RYUXWIOOVBKOSK-UHFFFAOYSA-N 451.548 4.314 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(C)c2C)cc1Br 9237836 PAYXCYNTTUDBHC-RTBURBONSA-N 488.411 4.372 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCN3C(=O)c4ccccc4C3=O)nc2s1 9284397 KPXKJZSKKTYPFU-UHFFFAOYSA-N 451.529 4.008 0 40 JIAB O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9314399 SFBUYFRKOXORLW-NRFANRHFSA-N 484.647 4.247 0 40 JIAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4cc5c(s4)CC[C@@H](C)C5)o3)oc(C)c12 9315439 XZDOCRGGZQEVGP-SECBINFHSA-N 471.564 4.100 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3n[nH]c4ccccc34)ccc2N2CCCC2)cc1 9338186 RXUKLDFGAOVMCI-UHFFFAOYSA-N 491.573 4.225 0 40 JIAB COC[C@H](CNC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)OC(C)=O 9340847 GNFGUVOBJSOXMG-IBGZPJMESA-N 477.513 4.142 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 9346176 ZGEFXQGPGZFUSB-MBNRZODZSA-N 468.800 4.332 0 40 JIAB COc1ccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC 9410701 HONKDBRECWEONY-IRXDYDNUSA-N 487.430 4.286 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)nc1-c1ccccc1 9443859 IXYFMCSNFNTJCE-HZPDHXFCSA-N 499.614 4.063 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)CC2=O)c(OC)c1 9635220 PMMHIJCTKQOSCV-SFHVURJKSA-N 473.529 4.256 0 40 JIAB CCN(CC)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 9635614 OGDZLGMEXWCXRK-UHFFFAOYSA-N 473.517 4.063 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9642892 OVCHSHZKEZCUHN-UHFFFAOYSA-N 498.004 4.180 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1)NCc1ccc2c(c1)OCO2 9752625 ODQCYWUXSREVBW-UHFFFAOYSA-N 477.542 4.395 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnnn2-c2cccc(F)c2)cc1 9871212 XQZCMYXWTUUNBE-UHFFFAOYSA-N 455.540 4.197 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 9882662 PHQWEDMKYZPGAH-HXUWFJFHSA-N 491.661 4.011 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cc3ccccc3cc2OC)c1 9955294 BMCVZYMROCRSTF-UHFFFAOYSA-N 455.580 4.197 0 40 JIAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1 10328587 CLKKONBTBCHZKG-UHFFFAOYSA-N 492.384 4.311 0 40 JIAB O=C(CNc1ccc(Br)cc1Br)Nc1ccccc1C(=O)NC1CC1 11725254 DQMVDOMUZVFLPA-UHFFFAOYSA-N 467.161 4.154 0 40 JIAB Cc1nc2ccc(O[C@@H]3CCc4ccccc4N=C3O)cc2c(=O)n1-c1ccc2c(c1)OCO2 12296389 YKBUNUBLNSOVCO-HSZRJFAPSA-N 455.470 4.405 0 40 JIAB biogenic CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)CCC(=O)Nc1cc(C)on1)C1CC1 12491489 IAGXPQDGKAXLLS-JOCHJYFZSA-N 474.989 4.392 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 12729527 PYEQDRIFOOGCJX-UHFFFAOYSA-N 465.000 4.053 0 40 JIAB COc1ccc([C@H](NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)C(C)C)cc1 12775241 ZNYRDHMYSVZIQR-HXUWFJFHSA-N 482.389 4.224 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccc(C(C)(C)C)cc2)C(C)C)cc1 12807440 VQTHJDCEDADUEC-DEOSSOPVSA-N 473.639 4.077 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCc2ccc(OC)c(Br)c2)c1 12876558 QADQUKAQCOASTD-UHFFFAOYSA-N 469.401 4.060 0 40 JIAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1)C(=O)c1ccc(F)c(F)c1 12950678 OWNNESSXCAEDIE-KGLIPLIRSA-N 485.936 4.467 0 40 JIAB CCOC(=O)c1sc2nc(C)n(C[C@@H](O)COc3ccc(-c4ccccc4)cc3)c(=O)c2c1C 13006013 UGSMBOUPFKBDIG-HXUWFJFHSA-N 478.570 4.358 0 40 JIAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)cc1 13006538 NREQDUNXINKGCS-IBGZPJMESA-N 453.587 4.300 0 40 JIAB Cc1nn(-c2ccc(Nc3ccc(NS(=O)(=O)c4cccc(F)c4)cc3)nn2)c(C)c1C 13010107 URIHSQLBLVKQCU-UHFFFAOYSA-N 452.515 4.271 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N2CCN(c3ccccc3)CC2)cc1 13032081 BVKKOIKJJYNPJL-FQEVSTJZSA-N 458.562 4.097 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc3n(Cc4ccccc4)c4ccccc4n23)nc1C 13084025 TYCUJEKHCCAINL-UHFFFAOYSA-N 492.586 4.015 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NC(=O)NCc1ccco1 13121426 KWJCSGKAHWEVSO-UHFFFAOYSA-N 479.537 4.038 0 40 JIAB COc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCCC2)cc1 13149964 OSKMMBRMFFAXTH-MHZLTWQESA-N 496.611 4.410 0 40 JIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cs1 13165093 GUPGOZRFIGSING-IBGZPJMESA-N 471.922 4.314 0 40 JIAB COc1ccccc1[C@@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1 13503785 KBISZXDJVPZHLS-DEOSSOPVSA-N 450.562 4.238 0 40 JIAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14084112 UBHZXYGDJVSFNP-UHFFFAOYSA-N 477.007 4.127 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)c(C)c2)sc(C(=O)N(CC)CC)c1C 14360501 HJNHPJOXVYZTCS-UHFFFAOYSA-N 474.579 4.128 0 40 JIAB O=C1C[C@H](C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c2ccc(F)cc2N1 14506481 SWUKRIPVAZTUBB-QHCPKHFHSA-N 454.505 4.480 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 15513692 ZVMYKQXLCRHLDZ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(Cl)ccc3OC)ncc2S1(=O)=O 15731765 PDYVBTAGMZKFCC-UHFFFAOYSA-N 490.994 4.065 0 40 JIAB CC[C@@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1 16610443 NJNZMLLPQAQBFI-LLVKDONJSA-N 451.342 4.451 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(C)c4)ccc32)cc1 17050770 SERVKNOMOUNFLY-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccncc2)n2nc(SCc3ccccc3)nc2N1 17243302 LHMQSNTUFCDWAC-NRFANRHFSA-N 455.547 4.288 0 40 JIAB CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N=C2O)c1 17245754 JSDGALRULUIFBR-PDGQHHTCSA-N 470.601 4.119 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cc1csc(-c2cccs2)n1 17365659 IABPFKOHPWFCHP-UHFFFAOYSA-N 479.649 4.482 0 40 JIAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](c2ccco2)N2CCOCC2)cc1 19897856 IOLDLDUUIPURCJ-PXDATVDWSA-N 470.525 4.313 0 40 JIAB CCN(c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938076 WPBUDFLQRSGQQY-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20010732 HPXMQTQIJVHLGY-IBGZPJMESA-N 487.021 4.459 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)C2CCCCC2)cc1OC 20011388 COHCMSZBMIMNJI-UHFFFAOYSA-N 486.512 4.083 0 40 JIAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCC3 21125655 PLIINUYXZHLIEM-GFCCVEGCSA-N 479.027 4.151 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCn1c(S)nnc1-c1cccs1 22745794 WNPXKNMQKOYMFX-UHFFFAOYSA-N 489.026 4.014 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCCN3CCN(c4ccccc4)CC3)cc2)o1 23171705 ZCZCGUKYCPGLQV-UHFFFAOYSA-N 467.573 4.264 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(CC)cc3)s2)NC(=O)N[C@H]1c1ccco1 24013745 MNHWOOVSXJMXEG-SFHVURJKSA-N 485.591 4.401 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 25384191 YAJDQLUCXLKPQY-NRFANRHFSA-N 473.595 4.255 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCc2[nH]c3ccc(F)cc3c2C1 25529593 UJVPPHIFGAAQBX-UHFFFAOYSA-N 489.572 4.253 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 32721690 NVBYBOKRRBOGDX-UHFFFAOYSA-N 450.498 4.037 0 40 JIAB CCCn1c(CN2CCC[C@@H]2c2ccc(OC)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 32759683 OAFGGOMDTDTHGW-JOCHJYFZSA-N 486.638 4.051 0 40 JIAB CCCNC(=O)[C@H]1CN(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c2ccccc2O1 32927780 VZAWJWHFSPRAMV-MRXNPFEDSA-N 463.770 4.129 0 40 JIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(c2ccccc2F)CC1 33012594 YSDMMEYLQVUMHT-UHFFFAOYSA-N 458.493 4.270 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1 33067776 ISVQADJEKRPITC-UHFFFAOYSA-N 458.474 4.094 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 33141813 XRBFBILHCRHSJW-UHFFFAOYSA-N 458.561 4.311 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccccc4Br)no3)CC2)cc1 38651917 GTXKEEZCFIIESC-UHFFFAOYSA-N 478.368 4.076 0 40 JIAB CSc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914750 ZMFSIYXHHFPNOI-UHFFFAOYSA-N 468.970 4.182 0 40 JIAB CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 48308935 KEJXVVPHPFSFDB-UHFFFAOYSA-N 470.570 4.134 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472934 VINADMHSSPDNIK-UHFFFAOYSA-N 461.949 4.374 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3ccc(C)cc3)c(=O)c21 64817137 LDRGAEZCXNBEME-UHFFFAOYSA-N 479.581 4.456 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccsc2c1=O 67205272 CXNAPDPFBHCUBX-UHFFFAOYSA-N 480.615 4.312 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1CCCc3ccccc31)CC2 80357583 FYVNYXUOJKZNPV-BJKOFHAPSA-N 479.621 4.380 0 40 JIAB biogenic O=C1N[C@@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 100736374 JDMIFKVQXNVENT-GRDNDAEWSA-N 451.203 4.236 0 40 JIAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102710566 QBMOWYYXFKRTOK-DPQYUUDASA-N 484.986 4.361 0 40 JIAB COc1ccc([C@H]2CC3=Nc4nonc4N[C@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102750495 XRLGXKKKHYJJHA-YEJXKQKISA-N 464.478 4.430 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 105312640 WFVXIJBRKAUYAT-PDXATHTQSA-N 464.568 4.296 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(OC)cc2)n1CC 108279399 KXGSLWZFKQCGIL-INIZCTEOSA-N 467.595 4.091 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cccc3ccccc23)CC1=O 111882388 IMOJENXZLUNZSA-MRXNPFEDSA-N 452.894 4.037 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1OCC(=O)O 214954042 PNBVFALPRFVFAK-CXUHLZMHSA-N 478.320 4.158 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCCC2 222965956 BLBZDDTXHHPTQG-QFQXNSOFSA-N 468.663 4.417 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 223143493 JHNTXZLJJUAVBO-DLBZAZTESA-N 477.399 4.169 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223536431 DDDMQLNWJHWPDZ-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)s2)cc1 223600064 PYJTXFVNOAHHAS-UHFFFAOYSA-N 472.573 4.328 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2cccc(C)c2C)cc1 223770826 NQQXCHMFLFJFLN-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224641698 CCJVMEUVVNYROY-SUMWQHHRSA-N 459.395 4.424 0 40 JIAB Cc1cccc(C)c1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224652907 RHZQZDYLPCSNNQ-UHFFFAOYSA-N 451.592 4.474 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 224696787 XVCYMBULVMSLCC-LJQANCHMSA-N 452.576 4.195 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 224731503 NXFDOEAINIXZMG-INIZCTEOSA-N 477.374 4.443 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224824552 OZELASBTZMVFEW-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccccc1-c1ccccc1 224902136 QKSLJAWWXNGJPK-UHFFFAOYSA-N 452.576 4.095 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224930541 UAZDEAJXFOSXKE-CQSZACIVSA-N 456.395 4.387 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc4c5c(cccc35)CC4)s2)cc1 225202072 VAZWGLAGKZTHRN-UHFFFAOYSA-N 450.545 4.151 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 225323713 KRRIBNOPQKQIIK-DEOSSOPVSA-N 456.558 4.469 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C 225588905 SOJUMDUUDWTQGU-PKTZIBPZSA-N 451.571 4.177 0 40 JIAB COc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NCC(C)C)cc1OC 225672818 VAIZROIZUCDTCA-GOSISDBHSA-N 461.002 4.479 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(Cl)cc2O3)cc1Cl 225827073 MGFFUFURNDLYEY-UHFFFAOYSA-N 456.347 4.191 0 40 JIAB Cc1ccc(C2(C(=O)N3CCC(CC(=O)Nc4ccc5nccnc5c4)CC3)CCOCC2)cc1 257230284 GBOWOJVBTYUGGB-UHFFFAOYSA-N 472.589 4.254 0 40 JIAB COc1ccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)cc1F 257335391 YJYFMLAXMAWLPE-REWPJTCUSA-N 454.542 4.147 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408561995 MNDMNDVFQLTILJ-UHFFFAOYSA-N 492.912 4.084 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 408582796 FCTUPJFUTCJEEB-UHFFFAOYSA-N 499.976 4.067 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 408608345 LFFOCPQZIMNRJQ-UHFFFAOYSA-N 490.622 4.137 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1 408651355 DGONTFAKQIZIIT-CQSZACIVSA-N 479.758 4.254 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 408654834 BTKYHPOZQBBSFK-VOBQZIQPSA-N 499.361 4.170 0 40 JIAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 408664227 OEKLNNIBZFIKGR-QQKJCGHESA-N 489.307 4.136 0 40 JIAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 408700718 KTWRVQRVJAKYQW-QGZVFWFLSA-N 451.548 4.192 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Cl 409096295 KLILKKJMTFUEGS-RQZCQDPDSA-N 467.280 4.167 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409161127 WSNSPRUTQKGOKG-ODLFYWEKSA-N 486.571 4.025 0 40 JIAB COc1ccc(NC(=O)N2C[C@@H]3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)[C@@H]3C2)cc1 514290201 VHVULORLFARUKF-VWNXMTODSA-N 479.483 4.390 0 40 JIAB biogenic,in-vitro Cc1nc(CN2CC[C@@]3(CN(C(=O)/C=C/c4cccs4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106442 HMYYFBHWGIBQRG-CPXLPEPFSA-N 495.674 4.349 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2)cc1 615160749 ONNNTHIALALFOT-KDURUIRLSA-N 496.567 4.196 0 40 JIAB CC1(C)CCCN(CC(=O)N2[C@H]3CC[C@H]2CC(O)C3)Cc2cccnc2Oc2ccccc2OC1 643575508 JSDLAXQQMDVFQR-VXKWHMMOSA-N 479.621 4.389 0 40 JIAB COCCOc1ccccc1-c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12 1772820548 GWLCNGUGZNFYHI-UHFFFAOYSA-N 452.511 4.294 0 40 JIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCN2C(=O)C(C)(C)NC(=O)OC(C)(C)C)n1 2037834912 HNRHXAKXDWDTAY-INIZCTEOSA-N 460.604 4.260 0 40 JIAB CCC(=O)Oc1c(OC)cccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 684385 QUVJRRBDCYEGFJ-HSZRJFAPSA-N 480.546 4.419 0 40 JIAB CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)N2CCOCC2)cc1 838953 FYMNGXIVWFDINC-LTGZKZEYSA-N 471.395 4.376 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 1328051 YQZJAAMEMNOIMU-NDEPHWFRSA-N 497.647 4.318 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354116 AUILCEWLCDAPFV-RUZDIDTESA-N 475.570 4.374 0 40 JIAB C[C@H](C(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2331126 OBTOTBSUBPXLHS-QVKFZJNVSA-N 463.331 4.339 0 40 JIAB CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)ccc12 2712305 JUCCONCBJWVVDV-ZDUSSCGKSA-N 463.317 4.277 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 3285672 MSGKIOCDNZIWGP-UHFFFAOYSA-N 461.930 4.427 0 40 JIAB COc1ccc(CN(C)C(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1 3428758 RZBGMUAKQDZOQG-UHFFFAOYSA-N 455.942 4.026 0 40 JIAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ccc(N2CCCCC2)cc1 3434954 OCVLRWCSHGFZCY-UHFFFAOYSA-N 499.614 4.335 0 40 JIAB COCCn1c(S[C@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nc2cc(Cl)ccc2c1=O 3442938 WJWSMIHXLGXEHX-GFCCVEGCSA-N 477.011 4.464 0 40 JIAB COc1ccccc1N1CCN(C(=O)C2CCC(Cn3c(=S)[nH]c4ccccc4c3=O)CC2)CC1 4004367 JPBWSFGLZWQGEZ-UHFFFAOYSA-N 492.645 4.223 0 40 JIAB Cc1cc(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc2ccccc12 6191181 JSERVJCHFYEFIR-UHFFFAOYSA-N 456.376 4.228 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)cc1C 8595384 BZQOUBOBDAHTPA-SANMLTNESA-N 475.545 4.361 0 40 JIAB aggregator COc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc(OC)c1OC 8606620 FXFIQPWSXBISPU-RUZDIDTESA-N 486.528 4.257 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccnc4)cs3)cc2)C1 8660853 MNTADZLHURWNIQ-HZPDHXFCSA-N 456.593 4.124 0 40 JIAB CCCCS(=O)(=O)Nc1ccc2c(c1)c(C(=O)OC(C)C)c(C)n2S(=O)(=O)CCCC 8715859 GPUAOMBUFCIYDJ-UHFFFAOYSA-N 472.629 4.035 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)c(F)c1 8723592 ZWRJISMCTGXPDN-UHFFFAOYSA-N 461.522 4.057 0 40 JIAB COc1ccc(Cc2cc(C(F)(F)F)c3c(N)c(C(=O)NC4CC4)sc3n2)cc1OC 8783443 YMXPIZZXRYSSLZ-UHFFFAOYSA-N 451.470 4.398 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 8861720 ABTDCUPWCLPOFA-RUZDIDTESA-N 474.605 4.446 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8914017 LQSGRURSAZWYKP-BPCBYJRWSA-N 494.592 4.056 0 40 JIAB COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1 9168583 ZGOHBPLHFAFWDF-UHFFFAOYSA-N 460.596 4.087 0 40 JIAB COc1ccc(CCN2C[C@@H](C(=O)Nc3c(-c4ccccc4)nc4ccc(C)cn34)CC2=O)cc1OC 9219739 OQRKGXPZAFLMIZ-QFIPXVFZSA-N 498.583 4.357 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2C)cc1Br 9237765 FGHMUNDXQRHDMI-ZWKOTPCHSA-N 474.384 4.064 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1 9238032 JYUMGIINQOUMHW-NHCUHLMSSA-N 461.522 4.491 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)N2CCCCC2)cc1Cl 9238762 OSRODQQIGALEBI-VQTJNVASSA-N 469.998 4.379 0 40 JIAB COc1ccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC 9410702 HONKDBRECWEONY-IAGOWNOFSA-N 487.430 4.286 0 40 JIAB COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 9428267 IKFFLRJTRTWIHI-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC(=O)N4)n2Cc2ccco2)c1 9429125 GDCHZZCHXSOIQM-UHFFFAOYSA-N 474.542 4.455 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1 9447347 KJCSDUOTGIUAGI-UHFFFAOYSA-N 478.340 4.226 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(C2CC2)n1-c1ccccc1 9507175 BQVRPBWMEAVTDE-UHFFFAOYSA-N 472.592 4.434 0 40 JIAB COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC 9507279 BVHXNNWWDWFYSW-VMPITWQZSA-N 486.874 4.495 0 40 JIAB COc1cccc2cc(-c3cc(=O)oc4cc(OCC(=O)OC(C)(C)C)ccc34)c(=O)oc12 9517242 QXLBLGBDRBPREZ-UHFFFAOYSA-N 450.443 4.296 0 40 JIAB biogenic COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc(N3CCCC3=O)c2)cc1 9579711 AKOHQSDXGHYSDZ-UHFFFAOYSA-N 459.502 4.092 0 40 JIAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1C(=O)NC1CC1 9590781 OYVLMNJOIHEBFA-UHFFFAOYSA-N 474.357 4.412 0 40 JIAB C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1nc(-c3ccc4c(c3)CCCC4)cs1)C2=O 9647778 KHOIBSJDIWCMCT-IZHWHUGBSA-N 452.580 4.128 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3cc(Cl)ccc3OC)cs2)c1 9659241 KAIOJQUZQZCNNS-UHFFFAOYSA-N 461.927 4.256 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 9684043 RGWCEBTYHKHUDB-UHFFFAOYSA-N 457.911 4.244 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)CC1 9730045 JKMKVYQWYWLILI-UHFFFAOYSA-N 489.601 4.285 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3nc(-c4ccc5c(c4)CCCC5)cs3)ccc21 9749723 BNMPDPYZJAZFEK-UHFFFAOYSA-N 453.589 4.263 0 40 JIAB O=C(CCC(=O)N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(OCc2ccccc2)cc1 9805942 BYBLQLMPKKBADT-UHFFFAOYSA-N 461.537 4.472 0 40 JIAB CC1=Nc2ccccc2N=C(NC(=O)CSC(=S)N2CCOCC2)[C@@H]1c1ccccc1 9849866 YUJMNADFSMMBRH-NRFANRHFSA-N 452.605 4.073 0 40 JIAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21 9857161 UQZJQUPGUVRCFH-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccc(F)c2)cc1 9892301 OMYHOSOZPJWQPC-HSZRJFAPSA-N 489.503 4.287 0 40 JIAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C)c1 9974091 FEQVBUPXHIAABW-DHIUTWEWSA-N 475.497 4.086 0 40 JIAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1F 11612885 DROKNYZQBVFKTE-HNNXBMFYSA-N 473.339 4.299 0 40 JIAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2OC(F)(F)F)cc1 12507967 ACCVQPQVLSMNSY-UHFFFAOYSA-N 472.466 4.187 0 40 JIAB CCCCc1ccc2nc(NC(=O)c3ccc(OCC(=O)N4CCOCC4)c(OC)c3)sc2c1 12541836 VJTUCMFUFCOFBR-UHFFFAOYSA-N 483.590 4.137 0 40 JIAB C[C@@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)NC[C@H](C)c1ccccc1 12593103 XYWBJUYDHPDYLC-VQTJNVASSA-N 497.624 4.493 0 40 JIAB CCN(C(=O)CSc1nnc2n(-c3cccc(OC)c3)c(=O)c3ccccc3n12)C1=CCCCC1 12610219 MNCIBXWBURIEQK-UHFFFAOYSA-N 489.601 4.441 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H]3CCSc4c(F)cccc43)cc2)cc1 12622251 MYVXGZIRKSGWNH-HSZRJFAPSA-N 498.601 4.474 0 40 JIAB CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)CC(=O)Nc1ccccc1C(F)(F)F 12770529 DSLHVQMJHHZNAB-UHFFFAOYSA-N 471.863 4.029 0 40 JIAB CC(C)[C@@H](Sc1ncnc2cc(-c3ccc(Br)cc3)sc12)C(=O)NC(N)=O 12793618 YSSKYMWCPLKSEP-CQSZACIVSA-N 465.398 4.432 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 12821954 AKZBNJSZAWKVDY-UHFFFAOYSA-N 475.792 4.069 0 40 JIAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1Br 12853199 KPEYGHFDDXFQND-UHFFFAOYSA-N 457.294 4.014 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)C[C@H](NC(C)=O)c1ccccc1 12881175 NHUAPCQDDYGCKT-FQEVSTJZSA-N 450.366 4.438 0 40 JIAB COc1ccc2cc(CN(C)CCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)ccc2c1 12907179 HUYWOVPDHFZRKJ-UHFFFAOYSA-N 451.592 4.348 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1 13039020 RWSPOJCDKOKIJJ-AWEZNQCLSA-N 473.378 4.020 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc(-c2ccc(Br)cc2)nc2ccccc12 13112456 ZFDABEGAXORZOJ-LBPRGKRZSA-N 459.369 4.386 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](c1ccccc1O)C3 13639405 AEQIYDBCSMRNNY-AWEZNQCLSA-N 479.334 4.319 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)CC1 13669099 HWSSKAVQUQPBJL-UHFFFAOYSA-N 498.476 4.427 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2CC)cc1 14117560 VAYVZDUZLWOQCI-UHFFFAOYSA-N 468.579 4.401 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(COc2ccc(Br)cc2)n1C 14127023 ICSMDAFHOOWVLB-UHFFFAOYSA-N 461.385 4.450 0 40 JIAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cs1 14228366 JRSQUTXDIHWUEN-UHFFFAOYSA-N 457.577 4.067 0 40 JIAB COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc(O)cc2)ccc1O 14642031 GFXHOKACHHWSQG-KCPMXOJXSA-N 480.513 4.224 0 40 JIAB biogenic,in-vitro C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl 15153490 LHCIRGBMNSIHTM-CQSZACIVSA-N 485.389 4.352 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)cc2OC)ccc1Cl 15829295 JWYIVMMHQAGDLX-HXUWFJFHSA-N 481.014 4.365 0 40 JIAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OCC 16752860 YXSWATJZQBDFSR-HSZRJFAPSA-N 451.519 4.298 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 20018783 ZEKCOPNVUKUWMH-KRWDZBQOSA-N 462.637 4.276 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)c(C)c1 20573997 YTVFDKGJOQMEGV-AREMUKBSSA-N 475.545 4.361 0 40 JIAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1ccc(OCc2ccccc2)cc1 21267167 KYCNZLZRUTZRCK-QFIPXVFZSA-N 468.509 4.365 0 40 JIAB C[C@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc2ccccc2c1 21368220 SRSZMSBOHZTGHZ-INIZCTEOSA-N 455.543 4.232 0 40 JIAB COC(=O)[C@H](OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)c1ccccc1 21788824 YGQXGFNOLOEEAG-LJQANCHMSA-N 455.392 4.486 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1C 22232542 NJFOOTWUHNOCQZ-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232860 LYRJSMZTOGFCKN-GOSISDBHSA-N 486.565 4.057 0 40 JIAB CCc1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253387 PUTAFGZQFMFNBI-UHFFFAOYSA-N 468.575 4.485 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1 22536559 AJHCZVOANIUSQD-RDJZCZTQSA-N 468.978 4.156 0 40 JIAB Cc1occc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 23791067 DWCRPTGUJVEIJH-UHFFFAOYSA-N 475.954 4.131 0 40 JIAB CCn1c(CN[C@@H](c2ccc(F)cc2)c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 23989367 KPNVJWFEPHVQIQ-QHCPKHFHSA-N 472.611 4.386 0 40 JIAB CC(C)CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)nc2ccccc21 24756171 PETRYYOHQVAKEN-UHFFFAOYSA-N 460.625 4.064 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(=O)N1CCCCC1 26115927 NGBMRAWAQZWPDU-UHFFFAOYSA-N 464.678 4.414 0 40 JIAB Cc1cccc(Cn2cc(Br)c(NS(=O)(=O)c3cccc4cccnc34)n2)c1 27917462 YWABFNLOKZHEKV-UHFFFAOYSA-N 457.353 4.351 0 40 JIAB COc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCCC3)n2)cc1 28292790 UQBYMDLYEQWUSY-DEOSSOPVSA-N 474.605 4.106 0 40 JIAB CCCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(Cl)ccc2c1=O 32958284 HXSSKHRTTRUARL-GFCCVEGCSA-N 457.939 4.154 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)c1OC 33000428 UBONLNQHRMBWTO-NBGIEHNGSA-N 458.514 4.273 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@H](O)c3ccccc3)nn1-c1ccccc1F)C2 36365176 UOIZZUOVWOUGLL-QFIPXVFZSA-N 473.504 4.063 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)cc2)cc1 41085958 DGAUEJUCDVSUKN-UHFFFAOYSA-N 489.553 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)Cc3ccc(Cl)cc3)Oc3ccccc32)cc1 44900591 RZRKIWMOCGYRDS-QHCPKHFHSA-N 470.978 4.263 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(N(C)C(=O)c3ccc(Cl)cc3)cc2)sc1C(=O)O 48309030 VVJIZEMAFQFXPG-UHFFFAOYSA-N 464.952 4.486 0 40 JIAB CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 48310502 MWURGQNBIKGIEH-UHFFFAOYSA-N 496.210 4.414 0 40 JIAB CCN(CC)C(=O)Cn1ccc2cc(NS(=O)(=O)c3cc(Br)ccc3OC)ccc21 62640163 CJSMKXTWFQCBPW-UHFFFAOYSA-N 494.411 4.082 0 40 JIAB CCOc1ccccc1-c1nc(Cn2ccn3nc(-c4ccc5c(c4)OCO5)cc3c2=O)c(C)o1 64977502 VJFNWBVTIUVXSY-UHFFFAOYSA-N 470.485 4.302 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 67689486 VXRHOYSRPRUPDB-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 96585716 LTVPEZWLQBSVDJ-RCCKNPSSSA-N 460.559 4.015 0 40 JIAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1ccc(OC)cc12 100029590 OWWUNTJQIMSQAA-LQWHRVPQSA-N 477.380 4.181 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101224912 HSBGDQRPMLKVIF-QZSNMHPCSA-N 490.383 4.187 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 102861316 QBDDFGGAIVCOHJ-XPWALMASSA-N 464.905 4.408 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 107926960 JTWDJMYXWLECTJ-UHFFFAOYSA-N 456.486 4.062 0 40 JIAB CCOc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 113936914 UAAMCMDZONMEAJ-UHFFFAOYSA-N 450.576 4.217 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 135681841 CADHDHHYHAECGR-RJGXRXQPSA-N 464.905 4.408 0 40 JIAB CN(Cc1ccccc1F)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 222541407 MPEZVIRJTATIDX-OAHLLOKOSA-N 459.370 4.192 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 222722119 KLVHHXVGXCCMEG-AWEZNQCLSA-N 453.366 4.107 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223081692 QFUPDFVHHMPJNB-MRXNPFEDSA-N 477.399 4.169 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223135049 WPOKVBKLXXREEU-RUZDIDTESA-N 464.993 4.285 0 40 JIAB Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223144294 DNSQCONTLCEIQY-CYBMUJFWSA-N 450.973 4.100 0 40 JIAB Cc1cccc([C@H](NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)c1 223207622 PJRHIEFJZJTFOH-HHHXNRCGSA-N 494.613 4.218 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 223220881 FTQHKWFNPXGIOE-SANMLTNESA-N 486.612 4.475 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224633607 WPGKCWDKTKVRJU-UHFFFAOYSA-N 478.058 4.107 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 224667847 OXGJSUZXPABHNN-SFHVURJKSA-N 456.539 4.215 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 224801832 INXPUEJPJRTIOC-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)c1 225251788 CUOZJZNQSIKILE-GOSISDBHSA-N 486.977 4.327 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225370809 MOPYCEHFYJOZKF-YWZLYKJASA-N 469.003 4.088 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(O)cc1)Nc1ccccc1 225512039 FYQUGWATHSVNOO-DQEYMECFSA-N 469.570 4.189 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1C 225589741 KOUPGGBGLXHXHQ-DQEYMECFSA-N 495.624 4.287 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257258745 KVIIFCJXGNABRX-RDPSFJRHSA-N 471.573 4.062 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)C(C)(C)NC(=O)c4ccccc4)C3)n2)cc1 257279324 OGBOXGRVOUDSKR-FQEVSTJZSA-N 474.561 4.110 0 40 JIAB O=C(Cc1ccccc1F)N1CCC([C@H]2CCCCN2C(=O)CCn2cnc3ccccc32)CC1 257291540 QHLCWHZCIVYEEY-RUZDIDTESA-N 476.596 4.428 0 40 JIAB Cc1ccc(N2C[C@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCOCC4)C3)OC2=O)cc1 257325746 WUFRWERNROFNDH-AREMUKBSSA-N 452.526 4.101 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NCc4ccccc4)cc3)CC2)c1C 408588116 CKILORWYRXJQOH-UHFFFAOYSA-N 491.657 4.063 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N1CCc2ccccc2C1 408636011 ORFNLAALIXSEGC-UHFFFAOYSA-N 476.598 4.100 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)S2)cc1 408787856 AHQUXQGSJHPZLQ-NXIIHZOPSA-N 482.343 4.167 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3)c2=O)=N1 409036264 VGJVTPMSDGWXCJ-YJADQXIJSA-N 497.016 4.241 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1O[C@H](C)CC 409128655 GBWKSMDFJZCGAM-WWNSAXIVSA-N 458.330 4.146 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccc(F)cc1 409202789 UYNHSYYEMAHWJC-CIAFOILYSA-N 493.466 4.084 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 409204410 GVQHQCFCIXTTGB-SRMCNWIXSA-N 498.557 4.319 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 409349018 UFHVNJCJRHDGBB-SFHVURJKSA-N 451.596 4.271 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OC(F)F 409362383 UMIXIUBRJMALLP-AUWJEWJLSA-N 488.390 4.389 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 409365458 ZLPYAADWFXOBST-UHFFFAOYSA-N 484.578 4.007 0 40 JIAB COC(=O)CNC(=O)c1cnc(N2CCC[C@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1C 585266360 SGZHHHCSCWSNPI-DEOSSOPVSA-N 493.007 4.468 0 40 JIAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccccc21 643554559 LLIVILKRGPOWKH-UHFFFAOYSA-N 487.648 4.288 0 40 JIAB Cc1nn(C)cc1C(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912794 HCACVNPEBPBLHO-UHFFFAOYSA-N 467.658 4.112 0 40 JIAB CC(C)(C)OC(=O)N[C@H]1C[C@@H](COCC(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 2056114650 SGAWCGLBFDVMLW-ROUUACIJSA-N 496.560 4.004 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)cc12 914704 BPNUTNBPWAYWPX-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB C[C@H](C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1 932085 YMNKISWXJOBEFZ-HXUWFJFHSA-N 480.572 4.201 0 40 JIAB Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@H](C)C(=O)Nc3ccc(F)cc3)c(=O)c12 937712 BVTKOZJEWSGAFT-CQSZACIVSA-N 450.495 4.358 0 40 JIAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)ccc1Cl 1255878 DQBCCTKWNKECPU-UHFFFAOYSA-N 453.926 4.221 0 40 JIAB CN1CC[C@@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)C1 1582128 ULBYPYALIPCMAF-PKOBYXMFSA-N 453.174 4.234 0 40 JIAB CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O)C(=O)O 2122334 DNWUASSEOKQSLO-FQEVSTJZSA-N 483.517 4.437 0 40 JIAB biogenic CC(=O)c1ccc(OC(=O)[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1 2133692 MGGJRQLYRZQVQO-KQWJERSKSA-N 472.534 4.040 0 40 JIAB biogenic Cc1cc(C)n(-c2nc(SCC(=O)NCc3ccco3)c3c4c(sc3n2)COC(C)(C)C4)n1 2395390 BKGLFNKRGDPARK-UHFFFAOYSA-N 483.619 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1 2408393 NMOUFWYMZLBNPJ-UHFFFAOYSA-N 494.642 4.159 0 40 JIAB aggregator Cc1ccc(S(=O)(=O)c2c(N)n(CCNC(=O)c3cccc(C)c3)c3nc4ccccc4nc23)cc1 2420388 FKYWOBCCGHGNMH-UHFFFAOYSA-N 499.596 4.046 0 40 JIAB C[C@@H]1CCc2c(sc3nc(COC(=O)c4cccc(I)c4)[nH]c(=O)c23)C1 3271595 CYKHONUFYOSPOL-SNVBAGLBSA-N 480.327 4.071 0 40 JIAB C[C@H](Sc1nnc([C@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 3376345 IQFVSIJQWUQCIW-KBPBESRZSA-N 473.986 4.391 0 40 JIAB Cc1cc(C(=O)CSc2nnc3[nH]c4ccccc4n23)c(C)n1C[C@@H]1COc2ccccc2O1 3399783 QLZZUFMQUHOUCV-QGZVFWFLSA-N 473.558 4.444 0 40 JIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3421327 PTIPKIDITODWCL-OAHLLOKOSA-N 478.945 4.062 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nnc2-c2ccncc2)cc1 5949299 SGYDKJNFAUJIOW-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCC(Cc4ccccc4)CC3)cc2c1 6015031 WYFCQOQJLYNXOT-VWLOTQADSA-N 486.620 4.322 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCCOc1ccc(Cl)cc1)OCc1ccccc1 8439693 KEQQLXMEOGCDIU-HSZRJFAPSA-N 452.938 4.373 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccc2)s1 8610213 XDLWLXLYIOWDMP-UHFFFAOYSA-N 450.607 4.080 0 40 JIAB Cc1cccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1C 8733915 XOHAOAWXBIBLBO-OAQYLSRUSA-N 472.589 4.303 0 40 JIAB C[C@H](Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8774696 RFBPLZZVEFTOML-ZDUSSCGKSA-N 498.051 4.090 0 40 JIAB aggregator COc1cc(NC(=S)NC(=O)c2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccs1 8831378 ICSDHBADLSQJJH-UHFFFAOYSA-N 471.560 4.153 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8832600 LVKFTPOTEGZSCL-UHFFFAOYSA-N 455.514 4.413 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 8845242 ISKSUKHFPVEPIF-RUZDIDTESA-N 465.550 4.206 0 40 JIAB O=S(=O)(Cc1ccc(Cl)cc1)NC[C@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 9006074 LTDYBOKSKPJMEK-HXUWFJFHSA-N 485.414 4.023 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1cccc(OC)c1)S2 9239434 YLMWVBOITGJKRJ-LEWJYISDSA-N 453.568 4.036 0 40 JIAB O=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 9254247 PHFHLKYFMSQASY-JKSUJKDBSA-N 475.286 4.080 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c1 9599909 WXZYWEUZAQQVQC-UHFFFAOYSA-N 458.609 4.432 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N(CCc2cccs2)Cc2cccs2)CC1 9664394 AGOFNALBXGOITN-UHFFFAOYSA-N 493.676 4.087 0 40 JIAB Cc1nn(C)c(C)c1C(=O)C(=O)O[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1 9884116 OIOUAEKXOMHGJK-FQEVSTJZSA-N 460.317 4.450 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCC[C@@H]1c1ccccc1 9956101 RSEXETAQLSEMPZ-OAQYLSRUSA-N 466.525 4.470 0 40 JIAB CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 10218853 XVISKUDQEQYDFL-UHFFFAOYSA-N 466.028 4.098 0 40 JIAB O=C(Cc1ccsc1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 12565202 FALDYTTZZCGHHL-UHFFFAOYSA-N 492.022 4.220 0 40 JIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H](NC[C@H]3CCCO3)C[C@@H](c3ccccc3F)N12 12603059 YYHHDVFRVXBRKV-SWLHOSDCSA-N 477.580 4.420 0 40 JIAB biogenic,in-vitro Cc1ccc(OCCn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1 12614026 PUMOUHYGLMDQIB-UHFFFAOYSA-N 467.616 4.406 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3Br)CC2)cc1 12639047 WFYSDOHXFJSLGG-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)C(=O)Nc1ccc2c(c1)CCC2)c1cccnc1 12641972 BLVODAFADDJFLQ-JOCHJYFZSA-N 476.602 4.260 0 40 JIAB CCOc1ccc(NC(=O)c2cc(F)ccc2Br)cc1S(=O)(=O)N1CCCCC1 12755008 VYONNIQMVLJREI-UHFFFAOYSA-N 485.375 4.414 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2sc(C)c(C)c2c1=O 12784325 AVRWABKLCPYPKB-APWZRJJASA-N 471.648 4.396 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)cc1 12797938 VQQNHPOMHORDIA-KBXCAEBGSA-N 471.608 4.263 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)sc2c1CC[C@@H](C)C2 12944060 PAQJHXUIYQVKLK-HUUCEWRRSA-N 496.585 4.384 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)cc1OC 12976291 YJLFWFZBABDVHO-SQUSKLHYSA-N 456.926 4.142 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nnc(-c2cccnc2)n1N 13097829 BRNPDEUWHYBOSX-AWEZNQCLSA-N 494.602 4.078 0 40 JIAB CCn1c(=S)n(CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c2ccccc21 13098980 SAZZBFZDHFULNU-UHFFFAOYSA-N 470.664 4.035 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OCc2c(C)noc2C)cc1 13112799 ARVLDTPJNUHRTM-UHFFFAOYSA-N 499.589 4.306 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)CCCC2 13112922 SEMHBJWOPFAAIH-URAOTHONSA-N 481.596 4.433 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13585161 AAVLTQWBDRRVRM-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 13678887 QDOBCRWKQLWWDG-UHFFFAOYSA-N 484.449 4.197 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13679830 GHMKDKAVUHLGBD-QFIPXVFZSA-N 456.951 4.497 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(Cn5cncn5)cc4)c(C)c13)CCC(C)(C)O2 13693137 UJFTZFQOUMYZNY-UHFFFAOYSA-N 488.544 4.035 0 40 JIAB O=C(NCCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)C(c1ccccc1)c1ccccc1 13732584 ZINZQMSCUZLOMW-UHFFFAOYSA-N 477.004 4.488 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(OC)c1 14141780 UCJJWORQNVYNMY-QHCPKHFHSA-N 455.514 4.380 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 14269243 PEAHKCXXCZQVQN-UHFFFAOYSA-N 455.609 4.178 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)Cc2ccc3c(c2)OCCO3)c1 14821793 QPHSUEKVEKZQHY-UHFFFAOYSA-N 496.585 4.462 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 15303843 XKAFISDWCOPXDV-JLHYYAGUSA-N 453.391 4.322 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1 15831231 LTYMQZZXHRFYCA-OAQYLSRUSA-N 467.587 4.363 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 16953686 UCBTYBAJXWALMK-UHFFFAOYSA-N 456.589 4.470 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)cc1 17206919 JTUIDIIYECLICT-UHFFFAOYSA-N 466.519 4.200 0 40 JIAB O=C(OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1sc2cc(Cl)ccc2c1Cl 17529455 WFXLQVKPZSVLLF-CQSZACIVSA-N 490.430 4.323 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1OC 19818254 RMTGTJBNCAXBHC-FGZHOGPDSA-N 495.576 4.224 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21 19932339 XIDWJTZNEWFCSK-QHCPKHFHSA-N 470.978 4.096 0 40 JIAB C[C@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c1)c1ccccc1O2 20182088 VSBFDZDMIZCMBK-SVEHJYQDSA-N 482.584 4.414 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)cc1 20456251 AWJMTWQZMKKILW-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 20489575 KNRIHFQUHVLMEN-UHFFFAOYSA-N 452.576 4.370 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)c(Cl)c1 20491257 OIFRQIMIQHSULZ-GOSISDBHSA-N 473.378 4.353 0 40 JIAB Cc1c(CCC(=O)NCCCN2CCOCC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 20759292 QMIOXGORPSMOCM-UHFFFAOYSA-N 474.557 4.286 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)NC3CCCCC3)C2)cc1 22258968 LXKGKKDKXWSEDD-FQEVSTJZSA-N 483.634 4.097 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)cc1 22407118 MWMPEMAFJQZJGM-IBGZPJMESA-N 469.607 4.170 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N[C@@H](C)c1ccc(F)cc1 22537363 SXMOXJCGRQCERG-INIZCTEOSA-N 460.502 4.330 0 40 JIAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3N2)cc1 22579722 QJNWUPKMMKZQKJ-IXDOHACOSA-N 467.923 4.425 0 40 JIAB COC(=O)C1=C(C)N[C@@H]2S/C(=C\c3ccc(O)cc3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22756270 AEBDQLAIOVWXFQ-HELSUMOASA-N 496.585 4.179 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC([C@@H](O)c2ccccc2)CC1 23385396 SPSRRJHBWNTWER-DEOSSOPVSA-N 450.560 4.073 0 40 JIAB COc1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1OC 24582837 ZHVHPOSKBYTGDH-QHCPKHFHSA-N 491.975 4.496 0 40 JIAB COc1cccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@](O)(C(F)(F)F)C2)c1 27570411 BUPXKKJSWMKUKX-JOCHJYFZSA-N 450.457 4.393 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(OC4CCCC4)c3)c2)C[C@H](C)O1 29028445 XFKFSZVBWXPWJK-ROUUACIJSA-N 458.580 4.058 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)C[C@@H](NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1 32064331 AHRJSNSUUIZVIY-BKMJKUGQSA-N 487.579 4.421 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1ccc(Cl)s1 32495802 HYUVQXWJPPNOFP-UHFFFAOYSA-N 484.043 4.055 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 32727445 JBOWHEMXQUBTKQ-DWACAAAGSA-N 491.588 4.102 0 40 JIAB Cc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccccc4Br)no3)ccn2n1 38652020 GJXVVUWGHGUFQU-UHFFFAOYSA-N 462.307 4.332 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccnc(-n4cccn4)c3)c2)cc1C 40081231 BHPLPEJQJOVTGE-UHFFFAOYSA-N 495.992 4.268 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccccc2)cc1)NCc1cccs1 44166217 DGCDPMCFJUQHAS-UHFFFAOYSA-N 462.600 4.272 0 40 JIAB C[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 44857127 OFMUSUNTCDFDIM-HNNXBMFYSA-N 469.434 4.486 0 40 JIAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N(CC)C1CCCCC1 46027696 YSXKHGXZAGRVSM-UHFFFAOYSA-N 457.640 4.232 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 51357507 MVPNDLDKVZGYPB-UHFFFAOYSA-N 491.544 4.491 0 40 JIAB Cc1ccc(NC(=O)CNC(=O)c2ccc(F)cc2F)cc1S(=O)(=O)Nc1ccccc1Cl 62571985 DRCRGIJJYHXDKP-UHFFFAOYSA-N 493.919 4.096 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O 64791340 VRYUQULXCQBCKT-UHFFFAOYSA-N 458.493 4.036 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985812 VMLNCRPYUPITGE-DEOSSOPVSA-N 450.560 4.461 0 40 JIAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 70670073 GZMYDRXMKKTTGL-HOLWFQFKSA-N 490.725 4.437 0 40 JIAB biogenic O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O 89845703 HUTYCWCYRKJUHC-SRZZPIQSSA-N 491.869 4.109 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(OC)c2)cc1 96114327 AFARCIDEYYVQQA-DHLKQENFSA-N 473.481 4.350 0 40 JIAB biogenic O=C1CS[C@@H](c2cccc(OCc3cccnc3)c2)c2c(O)nn(C3CCSCC3)c2N1 96118186 RNWIJJXSZCHWDJ-NRFANRHFSA-N 468.604 4.406 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cccc(OC)c21 100820308 VQHIXJZZPLSFDT-IZHYLOQSSA-N 481.599 4.298 0 40 JIAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc43)cc1)n2C 100837973 QKXIOFVVDDPELG-OCOZRVBESA-N 463.584 4.041 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102540385 IADWWKJPSDTBAE-DSIDUYFZSA-N 462.933 4.084 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1OC 105007846 KJMJYGRAKOIFNA-DTRVMVCTSA-N 484.618 4.459 0 40 JIAB O=C1C[C@@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 113563972 UXUWMXLMLGCRII-LJQANCHMSA-N 493.576 4.173 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c2ccccc12 222575489 IBSFIBFWKBVLKT-UHFFFAOYSA-N 466.490 4.103 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222812188 CBSYLOJHVALRJQ-INIZCTEOSA-N 491.426 4.297 0 40 JIAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)(C)C)c1 223041811 NGCADYRTYZZAFY-GOSISDBHSA-N 473.573 4.141 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(C)cc2C)cc1 223548354 YZNGBFTZPSVTQE-UHFFFAOYSA-N 454.567 4.305 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1 223592372 FDAHKJCRTSYZJN-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223956036 FFYXKWXAFOPMFK-SFHVURJKSA-N 473.422 4.350 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 223972603 CYZILNZJIBOLIS-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2cccc(OC)c2)c1 224259879 OVLPIDCQCLQMSI-UHFFFAOYSA-N 481.501 4.339 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c(OC)c1 224711681 ZHAALIVLJRFFKG-UHFFFAOYSA-N 468.575 4.141 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 225211013 MVIRNXXPDSXRGN-DQEYMECFSA-N 487.585 4.286 0 40 JIAB CCOC(=O)/C=C/c1cc(I)c(OC(=O)c2ccccc2)c(OC)c1 226364544 NUBKGYXDCCJKMY-MDZDMXLPSA-N 452.244 4.095 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)[C@H]1C(=O)OCc1ccccc1 251141914 JHCAGGUQTGXLFS-VZTVMPNDSA-N 490.527 4.352 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3ccnc(-c4cnn(C)c4)c3)C2)n1 257205480 AZGVNQBEFISRNN-NRFANRHFSA-N 467.577 4.025 0 40 JIAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)sc2ncn(C)c(=O)c12 257236727 HDMMPVWSYQXLBC-INIZCTEOSA-N 466.538 4.041 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCCCC(=O)N2C)C1 257250892 JOLWLEBWPGVBRG-LBNVMWSVSA-N 456.590 4.251 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NC[C@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 260796077 SDDHGFKUAKUHLN-NRFANRHFSA-N 466.603 4.427 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 260903944 YJOAEQBDAPSEDQ-QGZVFWFLSA-N 450.004 4.432 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N[C@H](C)c1ccccc1 408625710 WUVYQCCYQBLIJN-OAQYLSRUSA-N 466.603 4.114 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)CC1=O 408674308 ZAZMJVCGYVMZKC-SAVREHANSA-N 474.557 4.188 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C(=O)O)cc2s1)Nc1ccccc1 408750771 RLRZFLSUWHFZLZ-MFRYECHYSA-N 479.583 4.489 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409155702 MINQOZJPBFIIHE-NRFANRHFSA-N 467.595 4.165 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)cc1 409238689 NKPUHNYHPAITKV-VIZOYTHASA-N 497.754 4.492 0 40 JIAB CC(C)Cc1cc(C(=O)NC[C@@H]2CC[C@@H](C)C[C@H](O)C[C@@H](c3ccccc3)C[C@@]2(C)O)nc(O)n1 643553333 MKMXBDWPFVXMSI-WCFXEPFJSA-N 483.653 4.223 0 40 JIAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc(F)cc1 899946 FHHIWGAXJHUDNX-IBGZPJMESA-N 459.522 4.078 0 40 JIAB Cc1cc(OCc2nnc(SCCN3CCOCC3)n2Cc2ccccc2)ccc1Cl 916402 JSLFLLGZGIQZHU-UHFFFAOYSA-N 459.015 4.292 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 924930 KQLDJECMLWCFBN-UHFFFAOYSA-N 496.610 4.369 0 40 JIAB Cc1nn(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1 955216 ZDOOVJFBLSEOKR-HXUWFJFHSA-N 459.568 4.284 0 40 JIAB Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2430494 XMIVCYOEMDLYSP-HNNXBMFYSA-N 467.323 4.254 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccnc1 2618059 ORAPHGPBFJWAFL-UHFFFAOYSA-N 490.614 4.018 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)CC1 2648488 MXRXISPQGCGJPW-UHFFFAOYSA-N 490.840 4.070 0 40 JIAB CC(=O)Oc1ccc(C[C@@H](C)[C@H](C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O 4983432 GWOKMFBQLPXPFD-HZPDHXFCSA-N 470.518 4.445 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N[C@H](C)c1ccc(F)cc1)n2CC 6346837 INPMSWJNWINFIU-MRXNPFEDSA-N 492.642 4.195 0 40 JIAB O=C(Nc1ccc(I)cc1)/C(=C\c1ccncc1)NC(=O)c1ccccc1 6446032 FAIDIVGKZNVOLR-XMHGGMMESA-N 469.282 4.096 0 40 JIAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1 6601045 BZJGOCPKFFLBQG-WOJBJXKFSA-N 468.447 4.156 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCc1ccccc1Cl 8595136 FBRVUUXMVUXREN-RUZDIDTESA-N 495.963 4.075 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 8995268 MISMFAPWBQNWRZ-UHFFFAOYSA-N 476.552 4.214 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9119261 VWVOQVANUBGEDG-UHFFFAOYSA-N 499.652 4.478 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)cc1 9124785 NHBLYNNSZARYTN-UHFFFAOYSA-N 487.961 4.209 0 40 JIAB CCCCn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2cc(S(N)(=O)=O)ccc21 9125209 YTVVCZWZDWNXPY-UHFFFAOYSA-N 483.663 4.473 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1nccn1C 9219775 WHACUHQPUBGWJY-NRFANRHFSA-N 482.899 4.239 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1cccc(Br)c1)C1CCC1 9252404 DVVJRCGSOCJWKF-UHFFFAOYSA-N 495.395 4.001 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc(Oc4ccccc4)c3)c2C(N)=O)C1 9347519 BTQZARQUTKAQOK-UHFFFAOYSA-N 465.531 4.406 0 40 JIAB Cc1sc2nc([C@H](C)OC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)[nH]c(=O)c2c1C 9466302 FVNAHUWXUHBJRT-ZDUSSCGKSA-N 473.510 4.320 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 9588198 VBZPSNNCRBMTKW-UHFFFAOYSA-N 456.495 4.039 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 9730339 AQIXXLFQBZQEGZ-FMIVXFBMSA-N 484.991 4.404 0 40 JIAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3cc4c(s3)-c3ccccc3OC4)nc(N)c12 9749957 LDQIUMZLIFTFBT-UHFFFAOYSA-N 465.487 4.268 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9779178 XSWJRIMPTYWWFC-FQEVSTJZSA-N 453.568 4.478 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(Cl)cc4)CC3)C2=O)cc1 9934074 SYOZSPZHZBPQPE-HSZRJFAPSA-N 468.981 4.493 0 40 JIAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)o1 9957986 PIHZHBMZFBCRRD-ZDUSSCGKSA-N 460.577 4.188 0 40 JIAB CN(CCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1 9968102 APYVMPCIHBFBKJ-UHFFFAOYSA-N 494.567 4.399 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 10325264 RYOSTADQAHSDNH-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB CCN1CCC(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)CC1 11022344 CLXOPWFXDKZUDM-UHFFFAOYSA-N 486.041 4.289 0 40 JIAB COc1cc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 11041746 NHYFCURCNMSPGC-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCn1nnc2cc(C(=O)Nc3nc(-c4ccc(I)cc4)cs3)ccc21 12001541 FJMPRTHGKUWEML-UHFFFAOYSA-N 475.315 4.432 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)o2)cc1OC 12595194 XZKXADQZPMDWLL-UHFFFAOYSA-N 454.552 4.475 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccco3)c2)c1 12605053 AKVNEUQBRZDPGT-UHFFFAOYSA-N 463.353 4.424 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 12639020 WNZVCTOIGYKFNK-UHFFFAOYSA-N 462.571 4.265 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 12714482 BRJXYHRWFHLERX-VWLOTQADSA-N 471.561 4.129 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)c2)C[C@@H](C)O1 12742035 GQZPSTNGQPJHEQ-ISCCLHIJSA-N 490.625 4.272 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 12745433 LSQRCFDJOSOOPS-XMMPIXPASA-N 456.608 4.158 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCCOc3cc(C)cc(C)c3)nc2c1 12801632 GQMXNQGAEXGUTQ-LJQANCHMSA-N 468.575 4.150 0 40 JIAB COc1cccc(-n2c(SCc3cc(=O)n4cc(C)ccc4n3)nc3ccccc3c2=O)c1 12880386 JKIQSHUPWDQYCN-UHFFFAOYSA-N 456.527 4.003 0 40 JIAB O=C(CCN1CCC(NC(=O)c2ccccc2)CC1)Nc1ccccc1C(=O)c1ccccc1 12899933 KRQSONLRLRSHLF-UHFFFAOYSA-N 455.558 4.141 0 40 JIAB C[C@@H](NCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 12936289 OMUYCPGUWRXVOV-CJFMBICVSA-N 454.636 4.353 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1 13028480 BGDDTNHZGFNUAO-HHHXNRCGSA-N 499.615 4.433 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1 13030231 ZMSPAUJCDMZHEK-UHFFFAOYSA-N 479.993 4.411 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O)c1ccc2c(c1)CCCC2 13112448 YTCWUEFAVUQWAH-XDBZFTIUSA-N 455.558 4.363 0 40 JIAB Cc1ccc([C@@H](OC(=O)C[C@@H]2Sc3ccccc3NC2=O)C(=O)NCCc2ccccc2)cc1 13561535 UVYBKIJKRMZQQK-UKILVPOCSA-N 474.582 4.441 0 40 JIAB Nc1c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)sc2nc3ccccc3cc12 13564159 XTCCIPJNVCAIRV-UHFFFAOYSA-N 452.561 4.069 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc2sc(C(=O)NC[C@@H]3CCCO3)cc2c1 13584352 QRHBZOFBKUTYSR-IBGZPJMESA-N 479.023 4.430 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1C(=O)NC(C)C 13676782 VMBQJBXBTQTHOS-UHFFFAOYSA-N 491.462 4.352 0 40 JIAB CCN(CC)[C@@H](CNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccccc1Cl 14084631 KZIVFDHTKHNYSE-QHCPKHFHSA-N 464.031 4.001 0 40 JIAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccccc2I)CC1 15641970 NMKGTYVHMNZWDM-UHFFFAOYSA-N 489.279 4.314 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 16042894 YWLMQUYGBUSDIY-LJGDZFJRSA-N 455.551 4.230 0 40 JIAB biogenic COc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)cc1 16363643 MCMZIUSGXUGZAV-UHFFFAOYSA-N 498.834 4.096 0 40 JIAB O=C(O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 17145787 UOIFVLTYDZCPRQ-XOYGFPHKSA-N 470.575 4.078 0 40 JIAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)NCc3ccc(F)cc3)N2C1=O 21644360 JOAJKYGAZYQYAH-YWZLYKJASA-N 452.555 4.268 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 21961788 RZVJPWYONRTGHW-UHFFFAOYSA-N 463.603 4.403 0 40 JIAB COc1cc(C(=O)NC2CCCCCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254303 IFBKBJZMJKXJBD-UHFFFAOYSA-N 478.586 4.262 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(N[C@@H](c3ccc(F)cc3)c3nccn3C)c2c1C 22261423 XRCIUCFFYGDPOJ-NRFANRHFSA-N 466.586 4.214 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1C 22268413 AAWAZOQHCYHXNE-JOCHJYFZSA-N 474.529 4.200 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430847 UKFVNBHCNPFVCR-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698210 KAHYHOXIIFYKNC-HSZRJFAPSA-N 485.968 4.021 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccc(OC)cc3s2)nnc1-c1ccc(OC)cc1 23554198 BDSDCCHVXPVGGO-UHFFFAOYSA-N 455.565 4.323 0 40 JIAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N1CCN(c2ccccn2)CC1 24572634 OUMTYQOAGYUPIG-AVRDEDQJSA-N 463.969 4.216 0 40 JIAB CCn1c(=O)n(CCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c2ccccc21 24691535 RTWDENNTSOKDGN-QGZVFWFLSA-N 450.564 4.035 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1 25330080 GLYZFTNXXDLLDQ-RMKNXTFCSA-N 479.577 4.098 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)OCc2cc(-c3ccco3)on2)c1)c1ccccc1 27566417 MZEQDXQRASCVDL-MRXNPFEDSA-N 452.488 4.331 0 40 JIAB O=C(c1ccccc1-n1cnnn1)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 30509876 KCSYHZLFTNPPOA-UHFFFAOYSA-N 464.982 4.002 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1OC 30851510 HVTCQFIFTZLBDD-INIZCTEOSA-N 454.548 4.023 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)cs2)cc1 32808591 DPCIWXGJBSUNHJ-UHFFFAOYSA-N 483.615 4.196 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33273926 ZQDRDCPRQMRGRN-UHFFFAOYSA-N 462.575 4.088 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1 33719198 WVUBJXIVZAKRCR-KGENOOAVSA-N 489.459 4.359 0 40 JIAB C=CCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc21 34793176 SWZCEKPVQOXVBQ-UCQKPKSFSA-N 457.555 4.449 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)nc1O 35377962 HIMMXHBZMIYKHY-LBPRGKRZSA-N 457.943 4.365 0 40 JIAB O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)[C@@H]1CCCN1C(=O)c1ccccc1 40058788 HQUNPDCBLKIFIG-INIZCTEOSA-N 457.905 4.267 0 40 JIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NC5CCCCC5)C4)nc23)c1 49421337 SAFXDCJITGFREP-QGZVFWFLSA-N 466.607 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3Cl)Oc3cc(C)ccc32)cc1 64986059 WCBUGMQVHVFFCI-QHCPKHFHSA-N 470.978 4.230 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286939 ATWOEFGNSAWQIG-XMMPIXPASA-N 463.603 4.369 0 40 JIAB CSc1ccc([C@H]2NC(=O)N(CC(=O)Nc3cc(Cl)cc(Cl)c3)C3=C2C(=O)OC3)cc1 71326902 JRQLFCKSUDGEGP-LJQANCHMSA-N 478.357 4.231 0 40 JIAB COc1cc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)ccc1Br 72414343 CYKBXTPXOYRXAS-UHFFFAOYSA-N 459.365 4.256 0 40 JIAB CC1(C)C[C@@H]2C[C@@](C)(CN2Cc2c(O)occ(CN3CCN(c4ccccc4)CC3)c2=O)C1 101363717 DRHILAFDRGWNIH-AJTFRIOCSA-N 451.611 4.068 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)C1 102327929 UVIAGHQDSFHDQZ-KSFYIVLOSA-N 466.673 4.345 0 40 JIAB CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)c1 103423304 RGAIWGNHMDSCFT-AEFRCRGFSA-N 455.580 4.000 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 222700358 LSYWSYMSIXISBO-INIZCTEOSA-N 456.951 4.497 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(OC)cc1 223066433 QKHUXUDACXCHQS-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223226819 SKSCDJUUYQHAQL-LJQANCHMSA-N 465.363 4.137 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)c2ccc(CSc3ccccc3)cc2)cc1 224197845 ADURXABUDVYMRP-UHFFFAOYSA-N 470.616 4.038 0 40 JIAB COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)cc1 257279290 OFXYREBLCCCWSY-SFHVURJKSA-N 468.517 4.149 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1cccc3ccccc13)O2 260830858 IQJRZRNRCIIAEK-AREMUKBSSA-N 472.566 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)cc(C)c2)cc1C 408529661 IYLRFTZVSNHVIT-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)ccc2OC)CC1 408559964 NTTPMPSVGMOKDZ-UHFFFAOYSA-N 466.987 4.095 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(C)c2)cc2cc(Br)ccc21 408579130 MXCCWULTJAANRA-OAHLLOKOSA-N 485.382 4.258 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)NC4CCCCC4)cc3)CC2)c1C 408596854 SRRYKGLIITVMPI-UHFFFAOYSA-N 483.678 4.196 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCc1ccco1 408601351 FVHYLDHSHIQDAZ-UHFFFAOYSA-N 488.871 4.448 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408622128 MOWSQUACMOOQRS-SECBINFHSA-N 471.284 4.326 0 40 JIAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656167 LTJJIBCZPJGQPO-CSKPTYFESA-N 458.341 4.225 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408658406 JGGMQMLWIZDTQV-HZQGNIMESA-N 492.959 4.309 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)cc3)C(=O)[C@@H]21 408659343 JHVUNVPLLBZQQW-IUEYZOOKSA-N 478.932 4.146 0 40 JIAB O=C(COC(=O)c1cccc(NC(=O)C(F)(F)F)c1)Nc1ccc(Br)c(Cl)c1 408668553 VBTQFHFZQKTTTN-UHFFFAOYSA-N 479.636 4.399 0 40 JIAB COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1cccc(C(=O)O)c1 408813950 GEFZQNUHBDPHCA-CFRMEGHHSA-N 486.549 4.360 0 40 JIAB O=C1N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1Cc1ccccc1 409243080 VGTHNQQJJHCTIO-VGOFMYFVSA-N 452.102 4.010 0 40 JIAB NC(=O)/C=C\c1ccc(OCc2cccc(Br)c2)c(I)c1 409416222 JCDWCAQWWAYJCD-ALCCZGGFSA-N 458.093 4.131 0 40 JIAB COC(=O)[C@H](NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)c1ccc(C(F)(F)F)cc1 1134714082 YPCAAMHYXCDMQH-GOSISDBHSA-N 451.832 4.497 0 40 JIAB CC1=NN(C(=O)c2ccc(I)cc2)[C@@](O)(c2ccc(Br)cc2)C1 799732 DDGJBRXMMNEMHJ-KRWDZBQOSA-N 485.119 4.121 0 40 JIAB CC(C)[C@@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 1917099 WJFRIPJCUJYBLN-DEOSSOPVSA-N 472.497 4.281 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1 2100766 AGMRYLZCJAJOQF-ZKUBHHAESA-N 457.574 4.440 0 40 JIAB biogenic COc1ccc(-c2oc3ncn(CCCN4CCOCC4)c(=N)c3c2-c2ccc(OC)cc2)cc1 2208463 MRXRJNDMHBXXHX-UHFFFAOYSA-N 474.561 4.182 0 40 JIAB Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccco3)c(=O)c2c1C 2438856 CFRVVSKLWAWUPW-UHFFFAOYSA-N 483.571 4.218 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)NC(=O)NCc1ccccc1 2618412 FJGPMRIZNQQCPK-UHFFFAOYSA-N 478.961 4.157 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1 2692575 BHVWYSAVKMODRY-UHFFFAOYSA-N 497.544 4.438 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc([C@@H](C)n3ccc(C)n3)o2)sc2c1CC[C@@H](C)C2 2730987 ICZPDURWDMKKEW-TZMCWYRMSA-N 489.623 4.278 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C(C)=O)cc3)cc2)cc1 3293319 FMXDRJGMCIYFOX-UHFFFAOYSA-N 482.558 4.131 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 3487995 JJLUZCNTBCJKSV-KRWDZBQOSA-N 498.988 4.126 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 9088891 TYFHDWKYGMCJQS-HNNXBMFYSA-N 484.387 4.348 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)n1 9122223 ILEOMNCNQDNIJB-UHFFFAOYSA-N 479.558 4.197 0 40 JIAB Cc1cc(C)cc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 9126574 RDMIFERZVLMQMZ-UHFFFAOYSA-N 471.966 4.126 0 40 JIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9256805 MHDVLRALNWQUCT-HXUWFJFHSA-N 462.575 4.372 0 40 JIAB CN(C)CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 9289546 LXCKPYZVPHRSFF-MHZLTWQESA-N 452.558 4.058 0 40 JIAB CCOc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9309632 PRZJRQGKRSDGEK-LOSJGSFVSA-N 453.502 4.293 0 40 JIAB COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1 9427298 RTAYHEOJOMBNTA-IHPCNDPISA-N 470.957 4.021 0 40 JIAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)n1 9431705 QOMOMWKOTYBSIU-RMKNXTFCSA-N 496.039 4.223 0 40 JIAB COc1cccc(-n2c(-c3ccccc3)cnc2SCC(=O)Nc2sccc2C(N)=O)c1 9466577 PRYBAGWSIOOSJH-UHFFFAOYSA-N 464.572 4.439 0 40 JIAB CC(C)CCn1c(SCC(=O)OCc2cc(=O)oc3cc(O)ccc23)nc2ccccc2c1=O 9593159 KNPVFJOQLZSJQM-UHFFFAOYSA-N 480.542 4.090 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 9616904 VSQATUPXIKONIW-UHFFFAOYSA-N 487.541 4.034 0 40 JIAB Cc1cccc2nc(CSC3=Nc4ccccc4C4=N[C@H](c5ccccc5)C(=O)N34)cc(=O)n12 9674363 XLCHXLRJRNTOAX-HSZRJFAPSA-N 465.538 4.268 0 40 JIAB CN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)S(=O)(=O)c1ccc2ccccc2c1 9765761 AAPUVVCAPLEVBH-FQEVSTJZSA-N 479.627 4.476 0 40 JIAB COc1ccc(C(NC(=O)CSc2nnc3n2CCCCC3)c2ccc(OC)cc2)cc1 9783630 IOTRHILCPYZLND-UHFFFAOYSA-N 452.580 4.020 0 40 JIAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 9835842 AUJFICOXWHPAQO-YADHBBJMSA-N 475.892 4.064 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1Cl 9912877 UKSUYUSASHLXCA-QRWLVFNGSA-N 492.022 4.481 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)sc(C)c1C 9962286 PARYRZIFPLTJNL-UHFFFAOYSA-N 498.652 4.022 0 40 JIAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1NS(C)(=O)=O 10313888 PZHOBUQOZJINMX-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB COc1cccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 11142343 SDPDYRXISMQSAG-XMMPIXPASA-N 456.608 4.076 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)c(OC)c1 12140549 AQNKJUNZDQRHGP-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB COc1ccc(/C=C(\C(=O)N2CCC(Cc3ccccc3)CC2)n2ccccc2=O)cc1OC 12351070 JCSFIPQGUSXKIK-LYBHJNIJSA-N 458.558 4.345 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)[C@@H]1COc2ccccc2O1 12471731 DJDRTHJIWHADBF-JTHBVZDNSA-N 468.575 4.413 0 40 JIAB COc1ccc2c(CC(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)coc2c1 12541770 CJKMZIRMPSQZMT-UHFFFAOYSA-N 494.525 4.195 0 40 JIAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)COc2ccc(C(C)=O)cc2)sc1C 12792620 KRDFLYUASPJWFN-UHFFFAOYSA-N 466.559 4.486 0 40 JIAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12797671 OXLDPHFMPOIGFT-SNVBAGLBSA-N 478.983 4.070 0 40 JIAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12874951 USQXRJCOSWKFJB-OAQYLSRUSA-N 450.963 4.147 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(C(=O)c3ccc4ccccc4c3)CC1)C2=O 12943133 AQAZMMMYGLRXOM-UHFFFAOYSA-N 490.648 4.472 0 40 JIAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc(Cl)cc2)cs1 12996301 JTYCXFHIPZVROS-UHFFFAOYSA-N 452.967 4.054 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501572 QZEVGSJUQITQBG-UHFFFAOYSA-N 478.618 4.377 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)o1 13505996 GKLDXJVECAPVNV-QHCPKHFHSA-N 483.565 4.352 0 40 JIAB O=C(NCCSC1CCCCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683130 VWRGHNGLFUQJRI-JOCHJYFZSA-N 495.066 4.478 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl 16186720 NOGRLIIVUXIKLW-UHFFFAOYSA-N 472.994 4.198 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccccc2)c1 16687770 HTDVLHXBWQKDSA-DTQAZKPQSA-N 483.568 4.478 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]32)cc1 18178331 JUXVXGKFMYXHOU-INMHGKMJSA-N 492.500 4.260 0 40 JIAB C[C@@H]1Cc2cc(C(=O)NCCc3ccccc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448433 NCGCOSDTSWWJIA-QGZVFWFLSA-N 454.979 4.452 0 40 JIAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 20483296 QIIOQNMNMATLES-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)cc1 20488999 WDULEUDCJCDPEF-UHFFFAOYSA-N 488.613 4.255 0 40 JIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)CC2)cc1 21123931 BSUANTJLHHETEX-UHFFFAOYSA-N 471.557 4.235 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)/C=C/c3ccco3)CC2)cc1 21578456 YKDUBCMMJGCHIS-FMIVXFBMSA-N 485.993 4.404 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nccnc1N1CCN(c2ccc(F)cc2)CC1 21656955 KJDFKVLVVTWBCD-UHFFFAOYSA-N 451.571 4.290 0 40 JIAB COc1ccc(-c2ccc(N3CCC[C@H](C(=O)NCCc4c[nH]c5ccccc45)C3)nn2)cc1 22481612 AJWHXESSPMBNQO-NRFANRHFSA-N 455.562 4.209 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 22536656 ZGEAJQKRLHWQPR-HXUWFJFHSA-N 458.624 4.479 0 40 JIAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc3cccnc23)CC1 24210304 YNBQIUKJPPTTEF-UHFFFAOYSA-N 469.916 4.414 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)c1cccc(NC(=O)C2CC2)c1 29696900 QSQWEJQNKPXLBO-UHFFFAOYSA-N 485.949 4.447 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(Br)cc1 32126642 PBJMQQJNBCBKIR-UHFFFAOYSA-N 474.336 4.430 0 40 JIAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Nc1cccc(F)c1 33255005 OXYXBJBYWISBMU-UHFFFAOYSA-N 477.496 4.102 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)cc2c1 35313513 IXDQXFGWYMFLSI-XMMPIXPASA-N 464.562 4.464 0 40 JIAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 35869081 UEPDSFGURQKYRC-UMGGQSCQSA-N 451.500 4.172 0 40 JIAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccccc5Cl)no4)ccc3c2=O)cc1 38655328 SKWCONYRUGTJHM-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)c2C)CC1 51317470 JTPCBNPOAVKYDP-UHFFFAOYSA-N 474.790 4.262 0 40 JIAB COc1cccc(CC(=O)N2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1 57775369 PJJOSCYOYCZOOE-MRXNPFEDSA-N 459.468 4.208 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1 58864970 ZIKBLDYAJMYPFS-BIWBSIMWSA-N 496.588 4.042 0 40 JIAB CCOC(=O)c1ccc(N2CCCN(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)CC2)nc1 62588358 QCCZYAOZTGBATC-UHFFFAOYSA-N 485.799 4.369 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985697 ZBOVTETYGJHUOW-JOCHJYFZSA-N 472.950 4.334 0 40 JIAB CC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 71328668 AJWDHHHLQLQJLX-OAQYLSRUSA-N 451.475 4.360 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c1)OCO2 89291975 QTKCDKZUZVXFIT-UHFFFAOYSA-N 486.933 4.349 0 40 JIAB COc1ccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCC(=O)O)cc1OC 89459883 VOIFDKPWTJPKQD-KRWDZBQOSA-N 461.312 4.009 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cccc4c3ccn4C(C)C)CC2)c(OC)c1OC 95480622 BDKKNAHHYDSTBK-UHFFFAOYSA-N 451.567 4.206 0 40 JIAB CCOc1ccc(C(=O)N[C@@H](C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)C(C)C)cc1 95953066 CNKAKAKDGYUBOO-RUZDIDTESA-N 462.594 4.301 0 40 JIAB CCN1C(=O)C[C@@H](n2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)c2=S)C1=O 100174377 AVBVAPROSCHOEA-MRXNPFEDSA-N 475.343 4.292 0 40 JIAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 101012780 GCBVSFUWLHVUAY-HYDLQFQISA-N 478.372 4.309 0 40 JIAB COc1cccc(CNc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 101095151 IFIYCFLVPDWUOP-GAAJCNLQSA-N 457.958 4.288 0 40 JIAB CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101223827 BCRALWJTFKMIOT-ZLNRFVROSA-N 461.905 4.350 0 40 JIAB Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3C[C@@H]2c2ccccc2)c1C 102511900 VEDLFFDUZBOSRS-VIEIAIOFSA-N 481.390 4.429 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107627774 RWDBTOOKEOANAB-LJQANCHMSA-N 495.649 4.383 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1cccc(Cl)c1 222589026 HDMUXXQAHYCGOC-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 222873772 VGVFTDVNHLNNMA-UHFFFAOYSA-N 452.576 4.396 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCC2 223195475 PCQMFKZGLAPBSD-GOSISDBHSA-N 456.608 4.240 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223218674 IBYKUWLTSZRBJV-SVBPBHIXSA-N 490.575 4.140 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c1 223251662 VKBSSCITRIUWEI-DHIUTWEWSA-N 464.591 4.052 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1 223252983 SOXSDVILHJQKMG-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1C 223930725 MATCAIFFKGATQP-IZZNHLLZSA-N 491.661 4.160 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 224591203 JQESHBXGMONTFK-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cc(Cl)ccc1Cl 224666768 IVTDOIXCYZZZJF-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225613050 CHYWKJIOIOZBNP-VWLOTQADSA-N 496.991 4.122 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)cc1 225676830 JRQMGNHQUHFTMV-UHFFFAOYSA-N 462.622 4.181 0 40 JIAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccc(F)cc1)CC2=O 253398736 HJVMIQCAYKJJJJ-VJQMVFROSA-N 493.623 4.156 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1 257213476 CHSSKMZRVINOSJ-NRFANRHFSA-N 451.542 4.251 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1C 408555410 ASMOELIJIPLDEI-UHFFFAOYSA-N 470.513 4.452 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)c(Cl)c2)cc1 408636415 QCZCTZDISDCJKG-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)CC1 408637262 YYAVGWOGMOJRJW-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]21 408660129 KWSLMBUNHQNSPC-UNFFWIPXSA-N 498.457 4.203 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)no1 408666749 PHNKPXBZDNWNKH-UHFFFAOYSA-N 471.897 4.719 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408669301 VRYCQXADYZXXOT-NIKGAXFTSA-N 484.936 4.070 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]21 408673989 YDTCSSQEKZSRCF-FLBJFFONSA-N 478.932 4.000 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700348 DNAULPZYDZSRDK-IBGZPJMESA-N 460.596 4.257 0 40 JIAB CCc1ccc(N(CC(=O)Nc2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 409027383 CWYCZCQQQGQEOO-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cn(C(C)C)c4ccccc34)c2=O)=N1 409033942 MJZFIGFSHTZDPA-XSZPGNIMSA-N 485.609 4.334 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409133373 SXMNYGNHEXCXAJ-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409135923 WMQXDQTWIBDWKP-GOSISDBHSA-N 483.565 4.188 0 40 JIAB COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCc1ccc(Cl)c(Cl)c1 409198287 BRCHSMPUASJGFF-UHFFFAOYSA-N 453.391 4.454 0 40 JIAB CCNC(=O)c1cccc(CNC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)c1 505915358 MJTDNXIKMRAQOX-SFHVURJKSA-N 463.578 4.306 0 40 JIAB Cc1cncnc1N1CCC2(CC[C@@H](CNC(=O)C3(c4ccc(Cl)cc4)CC3)OC2)CC1 585101091 CLBONAATFSJQLR-NRFANRHFSA-N 455.002 4.052 0 40 JIAB CCOc1ccccc1OC[C@H](O)CN(C)Cc1ccc(OCCN2CCC(C)CC2)c(OC)c1 585273119 PISMICRVSLSVKX-XMMPIXPASA-N 486.653 4.076 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)(C)C)CCO2)ccc1Cl 585287081 SIFGCYIZRIBGLD-RUZDIDTESA-N 465.034 4.464 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccccc6)coc5c43)cc2c1 604404563 DOKZEGWTHILGKH-KRWDZBQOSA-N 481.460 4.457 0 40 JIAB biogenic CN(C)CC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)C2CC2)c2ccccc2C1 643572057 WJLFAFSGIJLYKJ-UHFFFAOYSA-N 497.083 4.269 0 40 JIAB CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cc(OC)c(OCC(N)=O)cc2Cl)cc1 679668 LXYPKVWJZPKBMK-DEOSSOPVSA-N 481.936 4.383 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c12 2112963 GEDJNXCDCHZLBD-IBGZPJMESA-N 471.937 4.288 0 40 JIAB biogenic COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2377908 NBTPYHMSFCJQBV-UHFFFAOYSA-N 464.532 4.188 0 40 JIAB COc1ccc(OC)c([C@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)c1 2501330 SNLRIJFJXTZUAN-HXUWFJFHSA-N 476.348 4.461 0 40 JIAB O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4 2631616 GNVBLLSMGRVGQI-UHFFFAOYSA-N 484.530 4.040 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)OCC(=O)c1c[nH]c2ccccc12)OCc1ccccc1 2635730 STMJVQUJWPLMQT-DEOSSOPVSA-N 456.498 4.432 0 40 JIAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccccc1 2690949 UUSLZXBHKQHYGA-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB CC(C)CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc3c(c2c1=O)CCCC3 3284492 YQTPTOSPYGMVKP-UHFFFAOYSA-N 496.658 4.460 0 40 JIAB CN(Cc1ccc(Cl)cc1)c1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 3330163 WJHLEAKWHZSRIF-UHFFFAOYSA-N 496.976 4.492 0 40 JIAB CC[C@H](c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C 3431205 ANPOYQGOJKSRRN-LJQANCHMSA-N 477.594 4.120 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1 3449353 MFXCBPINOGAHPS-ZRDIBKRKSA-N 483.952 4.414 0 40 JIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cccc(S(=O)(=O)N2CCCC2)c1 3466418 GGMLZKGECXSSGI-UHFFFAOYSA-N 494.594 4.457 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 4647194 HLINIJWBXLPDFC-DEOSSOPVSA-N 478.570 4.146 0 40 JIAB CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 8605387 YLFRYCASQOXTLQ-UHFFFAOYSA-N 470.616 4.411 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(O)cc2)c1 8692471 FUOOUXJDJYEGHI-UHFFFAOYSA-N 488.949 4.056 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(c2ccccc2Cl)CC1 8726010 BKOPJSQEJCVDEN-UHFFFAOYSA-N 468.026 4.298 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(Br)cc1F 8754328 SSCBHVCBUNYJID-UHFFFAOYSA-N 455.349 4.324 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccccc3C)n2)cc1OC 8884019 AWEVIYKKPRGCAI-FQEVSTJZSA-N 488.573 4.105 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1F)c1cccc(Br)c1 8894958 BOITZPIVRIQRKL-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB CC(C)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)NCc1ccc(N2CCOCC2)nc1 9050569 RTEWNFLAHSLSBB-FQEVSTJZSA-N 470.923 4.343 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)N1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9128134 JXEQUUFORMQQQP-SFHVURJKSA-N 491.975 4.452 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(CN3c4cccc5cccc(c45)S3(=O)=O)nnc12 9131018 OWXLQSLXMAMKQA-UHFFFAOYSA-N 473.558 4.097 0 40 JIAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9223595 TVTBNUBKYPVJTQ-DEOSSOPVSA-N 467.525 4.428 0 40 JIAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2ccc(Br)cc2)N(CCCO)C3=O)cc1Cl 9242695 DNDWNSOJOYNIHZ-HXUWFJFHSA-N 476.758 4.434 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)CNC(=O)c2cccc(F)c2)cs1 9283482 RKFYQTLKKBVVMG-UHFFFAOYSA-N 479.327 4.194 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1 9579894 ZODULVRNJSKRQD-RGCCYVKUSA-N 486.524 4.344 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1cncn1-c1ccc(F)cc1 9605091 SSFSNVXZWUZHBW-UHFFFAOYSA-N 454.458 4.204 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1cccc(S(=O)(=O)N2CCCC2)c1 9641363 HLIXDHJRVYEAFA-UHFFFAOYSA-N 478.596 4.006 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1C 9642102 NKLYVZAKZJIWFK-UHFFFAOYSA-N 483.565 4.060 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 9672654 CRNZZBMRGDOEGK-UHFFFAOYSA-N 498.674 4.167 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)n(-c2ccccc2)n1 9789049 ODDIIMABHIJNBF-INIZCTEOSA-N 472.640 4.343 0 40 JIAB COc1ccc(/C=C/C(=O)N(C)[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9814874 JZHCCQVUBLGYDG-LKVFMFGUSA-N 468.619 4.419 0 40 JIAB CCOc1cc(C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc(OCC)c1OCC 9829224 CKIZXHZVCNLDTP-UHFFFAOYSA-N 472.519 4.137 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccnc1)Nc1ccc(Cl)cc1 9934013 DFIGFJDALQCHFV-HXUWFJFHSA-N 452.873 4.240 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)CCN2Cc2ccccc2)cc1 10075650 UBOJNHCZGVOGEX-SANMLTNESA-N 457.574 4.327 0 40 JIAB Cc1ccc2nc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2c1 10252892 ZIWGBFKVKNWSAD-UHFFFAOYSA-N 451.573 4.179 0 40 JIAB COc1cccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 10449519 PEKXLQJILPHJCC-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB COc1ccc(CCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 11120703 COGXOZXMUHRWSD-UHFFFAOYSA-N 464.587 4.353 0 40 JIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccccc1S(=O)(=O)C(F)F 12039376 XDIQHYPWORFCSA-UHFFFAOYSA-N 456.521 4.009 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 12552703 HSMZYSQTNQKMDJ-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)CC2)cc1 12553079 XOZHREQZWVIALE-QHCPKHFHSA-N 452.551 4.068 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@H](c3cccs3)C3CC3)c2)S1 12616586 GKEXWLPIHYRXSE-CTNGQTDRSA-N 484.647 4.298 0 40 JIAB CCOc1ccc(OCCNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 12631881 KYVJWQNHXDIORG-UHFFFAOYSA-N 489.601 4.324 0 40 JIAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 12713222 ZRMJEFFOCQFXQP-MUUNZHRXSA-N 499.615 4.372 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N3CCC[C@H]4CCCC[C@@H]43)nc2c1 12765782 QRTQYUMRARQPER-UTKZUKDTSA-N 471.623 4.112 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Cl 12779124 BOMUJUAZIUNOFC-LBPRGKRZSA-N 475.792 4.067 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12780301 WLXMGLMMTQKJFL-XXBNENTESA-N 497.548 4.156 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1c(C)cccc1C)C(=O)C(C)(C)O2 12876045 JKTBMVSLOFZDSX-UHFFFAOYSA-N 451.567 4.365 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)N3CCC[C@H]3C(=O)Nc3ccc(Br)cc3)cc2C1=O 12934222 HMRPNUMHDSCWFY-FQEVSTJZSA-N 498.377 4.089 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3nc4ccccc4s3)C2=O)cc1 13015093 BROBQTFLJMVLAK-UHFFFAOYSA-N 459.527 4.309 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 13847457 WIWLZYYZIROABZ-UHFFFAOYSA-N 471.623 4.242 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(CC)cc4)C3)s2)cc1 13944607 ZGYIZZPRDQSHBR-QGZVFWFLSA-N 463.563 4.222 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3Cl)cc2Cl)CC1 14271736 KDXFASACJUZRFQ-UHFFFAOYSA-N 465.406 4.097 0 40 JIAB Cc1cccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1C 15390672 LJXHNCKKLBJQNO-UHFFFAOYSA-N 484.556 4.425 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)c(-n2cnnc2)c1 15867190 UIHFDHIZNQWNJV-UHFFFAOYSA-N 473.924 4.289 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccccc1Cl 16248335 IZUUFMRAJVYHTP-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1C 16843114 AFYHCTNAGITSNM-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N[C@@H](C)c1ccc(F)cc1F 18014692 DNMCCTXZZVBRJY-GTNSWQLSSA-N 465.349 4.452 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 18278368 SLEZQXIYEFJGSH-UHFFFAOYSA-N 495.988 4.335 0 40 JIAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1OC 20041666 OXBXUPFOFFOCBB-OAHLLOKOSA-N 473.576 4.019 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)s1 20367566 DOKDAHAPYWXVEA-CQSZACIVSA-N 499.980 4.240 0 40 JIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20638293 BIVUGAFRILASDW-YADHBBJMSA-N 451.523 4.056 0 40 JIAB CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577009 QDQOKKKLRIREHH-UHFFFAOYSA-N 464.591 4.254 0 40 JIAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2cccc(C)c2)S(=O)(=O)c2ccccc21 21658152 BEQWEWLTZJIMQF-UHFFFAOYSA-N 463.559 4.179 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)cc2)cc1C 22247531 KRNLDIYEYCMKIY-CJFMBICVSA-N 496.629 4.169 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(Cl)c(C)c2)c(C(=O)OCC)c1C 22819823 LLJGGSJKYDVXLD-UHFFFAOYSA-N 499.010 4.264 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854588 MXZRBRRPTLQCTF-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607864 DAHYPDCFFHXSAE-UHFFFAOYSA-N 481.549 4.170 0 40 JIAB O=C(c1ccc(F)cc1)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 29480279 YYYSBVJWUXHLDY-UHFFFAOYSA-N 485.508 4.202 0 40 JIAB COc1ccc(Br)cc1CN(C)CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 32510898 PADJGDODXGTHFA-GOSISDBHSA-N 472.339 4.453 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640911 BBHHWVPIKRSTBO-IEBWSBKVSA-N 483.428 4.480 0 40 JIAB CC1CCN(Cc2csc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)n2)CC1 32988437 JFNDNLPQLVWBID-UHFFFAOYSA-N 498.674 4.205 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399537 AEHQNJCSMGVDQB-CQSZACIVSA-N 486.315 4.087 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c(F)c1 40400341 KAPPKDIMANEHKJ-ZDUSSCGKSA-N 475.402 4.044 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1 41157414 RHKSIQREDXACST-QGZVFWFLSA-N 450.992 4.424 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 44846206 MFZLHAWHBCMFPP-UHFFFAOYSA-N 486.565 4.005 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(C)cc2)cc1OC 44946078 NMVNIMJQOHDLAU-GOSISDBHSA-N 486.565 4.224 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(Cl)cc3)no2)c(=O)n1-c1cccc(F)c1 48987033 HOKXWLVHODMJKW-UHFFFAOYSA-N 454.870 4.105 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCc2cc(F)cc(F)c2)cc1 48991191 OWEFVMLXVZYJTR-UHFFFAOYSA-N 466.531 4.180 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c1 57427017 NKEYVXMJEDUEPG-UHFFFAOYSA-N 465.600 4.250 0 40 JIAB C[C@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 58176632 DBOKJFFEVGWXJB-FQEVSTJZSA-N 458.562 4.177 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)c1cnc(N2CCC(Cc3ccccc3)CC2)nc1N 67336234 KDNSXOZUOKJJNB-UHFFFAOYSA-N 472.998 4.013 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(OC)c(F)c3)nc3ccsc3c2=O)cc1 67689883 LIFCIYZEZKJDJX-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB O=C(O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 96115839 PHJYUYUNZSBNCV-INIZCTEOSA-N 458.422 4.070 0 40 JIAB biogenic O=C1[C@@H]2[C@@H]3CCCCN3[C@@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 100202093 XBBKJXQYCRFCCP-YRIIQKNPSA-N 495.554 4.242 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 100212431 GHNGAUZSLLTQRK-IKOOFXLXSA-N 497.982 4.366 0 40 JIAB Cc1cc(-c2c(C)nn(-c3nc(-c4sccc4Cl)cs3)c2O)n([C@@H]2CCS(=O)(=O)C2)n1 100327700 GGWRQFFJVKYCGR-GFCCVEGCSA-N 496.039 4.256 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 102080736 HPTXZUSZCXNTSK-IWMHUXPNSA-N 490.600 4.194 0 40 JIAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 113946643 XUDPKSMTXOZDOD-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)cc1 222878563 HMIMUXXQCLJVIW-UHFFFAOYSA-N 454.617 4.279 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222884119 LJLMXQFSAIDYEL-INIZCTEOSA-N 479.440 4.390 0 40 JIAB Cc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCO)o2)c(Br)c1 223595284 VFZDYGXLOQYLKP-UXHICEINSA-N 458.381 4.377 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1C 223916748 IYNMCMYAMDJQOU-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669587 OOIDTHFSAVDWAA-UHFFFAOYSA-N 499.677 4.176 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224807272 XIQLKQJQYQVPFQ-UHFFFAOYSA-N 499.564 4.401 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(Cc4ccccc4F)S(C)(=O)=O)cc3)ccc21 225094993 UUJIKRHEKFQUFI-UHFFFAOYSA-N 499.589 4.441 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 225441916 AYNAKELVDVZNDI-MRXNPFEDSA-N 467.006 4.461 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(C)c1 225558112 GQPHHQRGEIBPFB-NQIIRXRSSA-N 465.015 4.325 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 225640545 NCSMTEKPFWJODQ-HSZRJFAPSA-N 478.976 4.387 0 40 JIAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N(C[C@H]2CCCO2)[C@H]1c1ccc(C)cc1 245227889 XNKGFLZXLXPLSX-SDZTWWDVSA-N 479.573 4.355 0 40 JIAB CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@@H](Cc3cccc4ccncc34)C2)CC1 257259311 KXTQOJOPQILUEX-DEOSSOPVSA-N 457.618 4.207 0 40 JIAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cccc(-c3cnn(C)c3)n2)C1 257300612 RVAZLUOHDQDVTQ-SFHVURJKSA-N 470.533 4.093 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@](C)(c3nc(C)cc(N(C)C)n3)C2)c1 257334601 YGQBMQXAAKQDNA-AREMUKBSSA-N 460.582 4.192 0 40 JIAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@H]1CCCO1 260852720 ZCUUQOKZJPWFSN-VANUSSGQSA-N 489.645 4.372 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)cc1 408547729 MAXDRQGARIWIOX-UHFFFAOYSA-N 465.575 4.434 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)c(Cl)c2)cc1 408636541 RVNZJDODAJMGKS-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(F)cc2)c(C)cc1Br 408649894 FGRDUFWVTRDDAY-UHFFFAOYSA-N 451.292 4.106 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408651435 CJMKPNUTFZKYNV-QRQLOZEOSA-N 480.948 4.287 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408653183 FFOUNIRTPURFRN-FFZOFVMBSA-N 480.948 4.287 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)cc2)CC1=O 408669722 RVBQQTHVILIXNP-NPEDCTJFSA-N 492.959 4.309 0 40 JIAB COc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(I)c1OC 408812504 SPOHSZQAXBYRND-UHFFFAOYSA-N 485.298 4.210 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1C 408924649 LBUKXZVURPFVNJ-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1Cl 409052006 FLGSKRNDFZIEPB-UYRXBGFRSA-N 461.923 4.397 0 40 JIAB COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 409242419 UUIXCWCRWHHGRL-CPNJWEJPSA-N 460.939 4.430 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 409317751 RQXILZRLEZDKDH-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 409327564 KUYGJNHDGZIZOF-CQSZACIVSA-N 457.987 4.253 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409359112 VYARMEMDTSRICI-HMAPJEAMSA-N 466.559 4.105 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2cccc(F)c2)C1=O)N1CCCCC1 409381822 WKTGEWHMOZKAEO-STZFKDTASA-N 454.523 4.454 0 40 JIAB COc1cccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1OCC(=O)Nc1ccccc1 409392079 KQUSLFXSBDHGKM-UCQKPKSFSA-N 485.565 4.100 0 40 JIAB Cc1nc(CSc2ccccc2C(=O)NCc2cccc(CN3CCC[C@H](C(N)=O)C3)c2)cs1 518116715 RXUHOPGDXCVHAI-NRFANRHFSA-N 494.686 4.371 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)c1cccc(NC(=O)[C@H]3Cc4ccccc4O3)c1)c1ccccc1O2 519960291 PRIKDFCDVAWMRU-SHQCIBLASA-N 497.595 4.347 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1C 585271885 PSFJFSUADDYJHX-MHZLTWQESA-N 483.584 4.214 0 40 JIAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(-c4nc[nH]n4)cc3)CC2)C(=O)N1 643561799 AOYIXZOWMAJERI-FQEVSTJZSA-N 487.604 4.004 0 40 JIAB CN1CCC[C@@H](CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)C1 643583941 POYJLRLKCJDXHF-QHCPKHFHSA-N 491.680 4.244 0 40 JIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(Cc3cccc(O)c3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242895 YCEXAQFBGRUFAF-PJTSNVSCSA-N 455.562 4.371 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C2CCCCC2)cc1 923737 VNUAZORYPIMOBV-UHFFFAOYSA-N 472.607 4.361 0 40 JIAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 1096368 QAQMTYVLNMTGLX-UHFFFAOYSA-N 466.603 4.128 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2cccs2)n1CC)c1ccc(Cl)cc1 2181015 ZYHFBKIBSJYPOZ-UHFFFAOYSA-N 465.000 4.368 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(CCc3ccc(OC)cc3)c3nc4ccccc4nc23)cc1 2310754 UVEUARSDBCRCCO-UHFFFAOYSA-N 495.583 4.399 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1F)c1cccc2nsnc12 2421377 AHEYVYHFMDBMQK-UHFFFAOYSA-N 452.496 4.318 0 40 JIAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3F)n1N)oc1ccccc12 2422109 AJCAWODEYXPNLA-UHFFFAOYSA-N 463.494 4.437 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 3241494 RAXIBAYFJGBGPV-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)Nc4nccs4)CC3)s2)c1 3376721 JELCGRQYDXSABF-UHFFFAOYSA-N 474.637 4.016 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 3408666 KBUWQTXWKZZXJA-UHFFFAOYSA-N 492.573 4.191 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H](C)CCc1ccccc1)S(=O)(=O)c1ccccc1 3554549 ANBINCMGLOGKNY-HXUWFJFHSA-N 452.576 4.028 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(OC(C)=O)c4)c(=O)n3n2)cc1 3649167 GWJQCEDKVSEQOX-JWGURIENSA-N 463.559 4.250 0 40 JIAB O=C(CSc1ncnc2[nH]cnc12)Nc1nnc(SCc2cccc3ccccc23)s1 8438288 YMOOMSIEQKXDID-UHFFFAOYSA-N 465.589 4.381 0 40 JIAB COC(=O)C1(NC(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1 8665572 FOHSGAMIEFLXMI-IBGZPJMESA-N 490.597 4.372 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2nnc(C(F)(F)F)s2)cc1 8667139 WJAISUMHXMAWCK-UHFFFAOYSA-N 488.538 4.397 0 40 JIAB COc1ccc(C)cc1CN(C)C(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 8826151 GWADSXSCXXZZEE-UHFFFAOYSA-N 460.502 4.355 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCCCc1ccccc1)N2c1ccc(Br)cc1 9061320 ZSLLUHHUIBGTQS-RBUKOAKNSA-N 465.438 4.157 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)ccc2Cl)CC1 9096893 STPGWUBWALSHNN-UHFFFAOYSA-N 478.998 4.173 0 40 JIAB Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)c3ccccc3n2)o1 9120530 KUFAHFMKYXTBGX-UHFFFAOYSA-N 475.526 4.248 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1 9128710 AAVAIYSRCLADIP-GOSISDBHSA-N 473.620 4.045 0 40 JIAB Cc1sc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)nc1-c1ccc(F)c(F)c1 9222724 VHMWUJYQDRIFFA-UHFFFAOYSA-N 477.967 4.371 0 40 JIAB O=C(Nc1cc2c(cc1Br)OCCO2)c1cccc(I)c1 9254312 POYXIBYBAQCGJS-UHFFFAOYSA-N 460.065 4.077 0 40 JIAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9308382 ZOUGZENMEYUFFD-LJQANCHMSA-N 466.390 4.289 0 40 JIAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)cc(OC)c1OC 9364896 WWGIIOYHALMLPJ-UHFFFAOYSA-N 488.591 4.164 0 40 JIAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9389605 HUJGUMSZCGNJRK-OAQYLSRUSA-N 491.642 4.467 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)ccc2C)c1 9526022 SMWFBUTZPHFAAW-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccccc1Oc1ccccc1 9662090 UBKWKODCTWFTMR-IBGZPJMESA-N 450.516 4.327 0 40 JIAB Cc1ccc(NC(=O)CCCSc2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1 9713566 FYGLKVUKNYCEMU-UHFFFAOYSA-N 491.660 4.137 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1cnn(-c2ccccc2)c1 9729221 ZKKZCACNJNLMKU-UHFFFAOYSA-N 482.606 4.017 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9871766 LCYLVEFNKJOFEI-UHFFFAOYSA-N 474.567 4.142 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 9906249 SCKQOFOQUNNSGJ-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(c2ccc(F)cc2)CC1 9950615 FZRUAFYIGBQUKX-UHFFFAOYSA-N 476.581 4.341 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)CC1 10216810 UYPMCKGPUNRVIO-UHFFFAOYSA-N 467.522 4.098 0 40 JIAB COc1cc(C(=O)N2CCN=C2SCc2cccc(C(F)(F)F)c2)cc(OC)c1OC 11757724 PNNKIQCVJXQAIB-UHFFFAOYSA-N 454.470 4.476 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12490343 UFOYGUHNGQCCDX-HSZRJFAPSA-N 463.603 4.476 0 40 JIAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(Cc2ccsc2)CC1 12549701 UVSDSEJLRTVADX-RMKNXTFCSA-N 458.587 4.332 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cc(F)ccc1F 12552624 GBICIYNIYKZRSL-UHFFFAOYSA-N 460.458 4.179 0 40 JIAB O=C(Cc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12774629 RIRPIXVQJPYRNZ-UHFFFAOYSA-N 451.386 4.195 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccc(Cl)cc1 12777483 YZKSJKYOYLOBCH-AWEZNQCLSA-N 473.986 4.323 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)c1 13042088 JIHBGAZXGBQMBQ-GGPKGHCWSA-N 480.561 4.242 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1C 13125859 DJTDGASOLYJXQN-NRFANRHFSA-N 453.568 4.478 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 13139006 GUUPDMWWFXFUDR-ZCYQVOJMSA-N 467.569 4.359 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)cc1OC 13164183 JZTNZEBILWSPBL-UHFFFAOYSA-N 461.474 4.423 0 40 JIAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507979 GKZDLMWUNHVYMF-AREMUKBSSA-N 491.588 4.384 0 40 JIAB COc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c(OC)c1 13942526 JEXKYWDPCIKKMP-CYBMUJFWSA-N 472.954 4.290 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 14067676 IDJDZJFIBNWTEG-KGENOOAVSA-N 473.683 4.004 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN[C@@H](C)c1cccc2ccccc12 14094367 LAVNTUNCRSVEPQ-INIZCTEOSA-N 454.368 4.316 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(C)s2)c1 14122182 NRNSCDYXEYNHFJ-UHFFFAOYSA-N 459.593 4.410 0 40 JIAB CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@H](OC(=O)CC)c1ccccc1 15229168 HEFPRWFPCKTTSR-CLJLJLNGSA-N 493.581 4.162 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C)cc1 15505497 CASNPMQOHPARBG-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-c2ccc(N3CCC(C)CC3)nn2)cc1 15882194 ZPPIZAJLVXBPQY-UHFFFAOYSA-N 452.580 4.498 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 15996539 NUPSAUAXFWWNEM-YAOOYPAMSA-N 494.547 4.098 0 40 JIAB Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(Br)cc4)c3=O)n2)cc1 16843469 OQABLLSGYHKNET-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 19816293 ZCPQAWJEFAYDFU-UHFFFAOYSA-N 474.970 4.136 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 20014162 FGIQXYNLCKYZLM-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CC(=O)c1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449626 DKSHDKGIVXOVTE-OAHLLOKOSA-N 452.507 4.421 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449744 ZAIRECYBPKPXQL-OAHLLOKOSA-N 467.522 4.176 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1OC 20458087 BACCYXKFQVCFBH-INIZCTEOSA-N 481.014 4.269 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1OC 20583238 FLUINIPSWKKEAL-UHFFFAOYSA-N 451.504 4.158 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20676091 NCJHGUGLNJMGTR-GOTSBHOMSA-N 465.550 4.359 0 40 JIAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12 20743888 LZKGDKLYBATYJR-UHFFFAOYSA-N 468.604 4.202 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232311 SNCOVXTZUSAULA-UHFFFAOYSA-N 488.993 4.010 0 40 JIAB COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(N(C)S(C)(=O)=O)cc1OC 22251310 LKVLKCCWTBWHBI-UHFFFAOYSA-N 466.865 4.024 0 40 JIAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)cc1 22325234 KQLOOOKJHDHUGD-HZPDHXFCSA-N 456.641 4.115 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1cc2ccccc2o1 23982864 JICISKCIPKYHDF-VKGTZQKMSA-N 467.525 4.300 0 40 JIAB CC(C)c1ccccc1OC[C@H](O)CN1C(=O)N[C@@](C)(CCc2ccc(OC(F)F)cc2)C1=O 24097854 JACAJZMCTJTVPB-CJAUYULYSA-N 476.520 4.094 0 40 JIAB CCc1ccccc1-n1cnnc1SCC(=O)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 26178459 MHPHYIDHYGGPNV-SFHVURJKSA-N 492.674 4.437 0 40 JIAB CCOc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 30859323 CARBPBQHRBTNHN-QGZVFWFLSA-N 485.433 4.250 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3ccncc3)nn1-c1cccc(Cl)c1)C2 31819965 XBGAFRIOGROKID-UHFFFAOYSA-N 460.921 4.439 0 40 JIAB C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 32479972 BAIJVZCEQSLTRU-QLXKLKPCSA-N 497.617 4.189 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2cccs2)nc2ccccc2c1=O 32672024 NXAIVVWUCGVGBI-KRWDZBQOSA-N 450.545 4.058 0 40 JIAB CCN(C(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CC)c1ccccc1 33287488 AUDINIIOAAOQCS-UHFFFAOYSA-N 450.564 4.062 0 40 JIAB COc1ccccc1C(=O)/C=c1\s/c(=C/c2ccc(C)cc2)c(=O)n1Cc1ccc(Cl)cc1 33479987 VMVVCEAIWGDPOL-NCSHVNCESA-N 475.997 4.421 0 40 JIAB CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 33686105 IDAAVYAPFQYKCT-RPBOFIJWSA-N 457.530 4.458 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 33725939 UQIWAFZIOBUZMR-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCN(c2ccccc2)CC1 38753947 JHZSULSRGBYUGO-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cccc(Cl)c3)nnc2c1-c1ccc(OC)c(OC)c1 40372657 VNBMGZHNGBXINE-UHFFFAOYSA-N 467.913 4.169 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 44899763 KWSSDTJTKROMHP-UHFFFAOYSA-N 452.319 4.207 0 40 JIAB O=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1CCN(C(=O)c2cccs2)CC1 48366260 AUDNAXKNMBQIIS-UHFFFAOYSA-N 462.497 4.121 0 40 JIAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc5c(c4)OCO5)n3)cn2)cc1 49155235 QTAIOZDFGPZWDJ-NRFANRHFSA-N 499.527 4.458 0 40 JIAB biogenic,in-vitro Cc1ccccc1CNC(=O)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421202 UOKAMRBSWQNEBC-HXUWFJFHSA-N 458.587 4.493 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3Cl)nc3[nH]ncc3c2=O)cc1Cl 51316612 IFXHVYSFPIUGDC-UHFFFAOYSA-N 494.335 4.294 0 40 JIAB COc1cc(OC)cc(-c2noc(C[C@H](c3ccccc3)N3C(=O)c4ccccc4C3=O)n2)c1 57354837 WUPSWHIKPRPODM-JOCHJYFZSA-N 455.470 4.334 0 40 JIAB C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 62575469 KJVFMRINPFJAGF-VMPBIOMWSA-N 488.584 4.363 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237288 CEKXZKYLQFGTDP-UHFFFAOYSA-N 452.511 4.291 0 40 JIAB CC(C)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(N)=O)cc2)cc1 71328659 RGWAZOZPZCDQNM-QFIPXVFZSA-N 476.554 4.240 0 40 JIAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)ccc3c2=O)c1 85601890 ITBPIGCZQYRZHT-UHFFFAOYSA-N 494.429 4.483 0 40 JIAB O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1 102513149 HCWLDIVIPJRQMB-AMIJONBRSA-N 485.492 4.296 0 40 JIAB Cc1ccc(C(=O)Nc2ccc3c(c2)oc2ccccc23)cc1S(=O)(=O)N1CCOCC1 195576358 CXVUDCJLOJAANF-UHFFFAOYSA-N 450.516 4.168 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)cc(C)c4)cc3)C2)cc1 197553849 HCZPTTJVAPUBSW-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223103910 LJJQRGNAUDFYFJ-HSZRJFAPSA-N 480.992 4.286 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223548913 RJAUMUNRZCLFAT-GOTSBHOMSA-N 455.543 4.138 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 223700070 XQLKIQMRPUWWPK-YADHBBJMSA-N 454.983 4.370 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 223837912 APAILSIXVYYDBI-UHFFFAOYSA-N 499.032 4.400 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(C)c1 224109047 KXKMSBMOTZGVBB-UHFFFAOYSA-N 465.015 4.186 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1c(Cl)cccc1Cl 224110440 DVOVJAZFBWAZMB-CQSZACIVSA-N 491.462 4.206 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(F)cc3)c(Cl)c2)cc1 224405378 KXYULRYAFYHQGR-UHFFFAOYSA-N 462.930 4.397 0 40 JIAB CCCC[C@@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 224518962 DGIZSDGFGWEFHY-DVECYGJZSA-N 474.623 4.293 0 40 JIAB CN(c1cccc(C(=O)NCc2cccc(CN3CCCC3)c2)c1)S(=O)(=O)c1ccccc1 224635015 ZDYYGQOHHDEMAS-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)cc1OC 224649022 ZQJBQVNBGGNTNW-UHFFFAOYSA-N 482.602 4.217 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1 224910177 PBSDTADNKNKVDD-UHFFFAOYSA-N 466.585 4.008 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 224929383 LRIABRIKBWWGHQ-QGZVFWFLSA-N 480.999 4.050 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccc(C)cc2)cc1 225227951 QQAZODQXUFPWSA-OYADDEIPSA-N 450.560 4.420 0 40 JIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225391855 RWOOGPDLQKOUQA-FGZHOGPDSA-N 469.636 4.068 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225535334 LKDFVYHUIORPGX-IZZNHLLZSA-N 482.613 4.328 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 225556382 QPPQNTIOPYZZIX-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1 225821609 KKFRVQNTQLRGIT-UHFFFAOYSA-N 492.995 4.072 0 40 JIAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992085 YXAWOMIAKGQJRZ-UHFFFAOYSA-N 475.618 4.040 0 40 JIAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609820 QBYUNVOYXHFVKC-GBKNOPBFSA-N 483.715 4.427 0 40 JIAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)C2)cc2ccccc12 257203366 APRIJBUQDJOFLV-FQEVSTJZSA-N 472.593 4.296 0 40 JIAB Cc1[nH]c2ccc(CNC(=O)CN3CCOC[C@H](Cc4ccc5ccncc5c4)C3)cc2c1C 257206573 BEBKUXGQTSHWFV-HSZRJFAPSA-N 456.590 4.140 0 40 JIAB COc1cc(C)ccc1OCC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(C)=O)[C@H]2Cc1ccccc1 257209354 BQBJTOCYBNVZNH-UUHOWJAFSA-N 476.617 4.384 0 40 JIAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccnc(-c3cnn(C)c3)c2)C1 257284996 PFEZPOXABHNLTM-IBGZPJMESA-N 470.533 4.093 0 40 JIAB CC(=O)Nc1cc(NC(=O)CN2CCC[C@]3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)ccc1C 257290397 QCUWJEFIAKZRCF-VWLOTQADSA-N 484.984 4.427 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cc(Br)ccc1O 408544469 UAGUNBWMMSKIDS-UHFFFAOYSA-N 498.200 4.444 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408546789 VUYHPNOIQCCJFP-SYZFKENNSA-N 456.652 4.225 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NC1CCCCCCC1 408584162 MNZPSVLPBSWROE-UHFFFAOYSA-N 456.608 4.436 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)N1CCc2ccccc2C1 408593249 PUKVOJWAVJMORF-UHFFFAOYSA-N 474.941 4.244 0 40 JIAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 408603602 RXGQUKKWDWWABW-HZHRSRAPSA-N 495.601 4.233 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C 408609931 SOQJBFMKYLKEBY-NRFANRHFSA-N 466.603 4.290 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3)C(=O)[C@@H]2C1 408651493 CLCHDDBXPLEPGJ-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB COCCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 409131581 WBYIGLAPECOTCA-WOJGMQOQSA-N 492.347 4.409 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 409326700 DMGUWTFCYIZUKX-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1C 409342472 DJGOLNSMWXKHDY-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O 409347921 OYMZWQKZUWXXTJ-KEBDBYFISA-N 456.520 4.004 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409384056 YEKALKBELSTDBD-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1nc2ccc(Cl)cc2s1 643550278 HOAMLDSQDVAEAB-DHLKQENFSA-N 485.053 4.032 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(CC1CCCCC1)CC2 643581540 MGLCNTXJKNXAEQ-VWNXMTODSA-N 463.707 4.275 0 40 JIAB O=C1c2ccccc2C(=O)N1c1cccc(C(=O)N2C[C@H]3CC[C@H]2[C@@H]2CN(Cc4ccccc4)C[C@@H]32)c1 656409072 SMZGORAFRDKRSL-NKKHJSFDSA-N 491.591 4.470 0 40 JIAB O=C(CC1(N2Cc3ccccc3C2=O)CCN(Cc2ccccc2)CC1)NCc1ccccc1 1548347931 DQWWKAVGMKLAMV-UHFFFAOYSA-N 453.586 4.384 0 40 JIAB CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5)c4)cnc3c2)cn1 1772619558 RENORGCYKWQFMO-UHFFFAOYSA-N 480.572 4.104 0 40 JIAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(C)c(C)c5)CC4)cc3C2=O)cc1 644618 AOEPYTWJGKZASP-UHFFFAOYSA-N 453.542 4.375 0 40 JIAB COc1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)C(C)C)cc1 970838 MBYCEZHIDXQFPN-XMMPIXPASA-N 475.545 4.349 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@]2(C)C[C@@H](NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1 1002094 SUCYUOUAORWETH-RDPSFJRHSA-N 478.680 4.145 0 40 JIAB CCn1cc(CN(C)C(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)c(C)n1 1003195 FRVNEDJZGFPOOY-UHFFFAOYSA-N 454.481 4.140 0 40 JIAB Cc1cccc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12 1224312 GJLOXFALJNRTKD-UHFFFAOYSA-N 471.026 4.021 0 40 JIAB COc1ccccc1CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OC)C1=O 2114037 DDDCKYOFPFSPLA-FIPFOOKPSA-N 481.552 4.070 0 40 JIAB biogenic COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 2158135 FTAUTOFBCQPHPO-FUHWJXTLSA-N 479.627 4.488 0 40 JIAB biogenic COc1cc(OC)cc(N2C(=O)CS[C@@]23C(=O)N2c4c(cc(OC)cc43)C(C)=CC2(C)C)c1 2334508 SNBBRFUVMTZGCV-VWLOTQADSA-N 466.559 4.187 0 40 JIAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)c1 2691708 HAXPKFJBMAXROE-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB C[C@@H]1CSC(N(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccc(Cl)cc2)=N1 3345997 WTTBXXJGXVTREW-OAHLLOKOSA-N 464.012 4.263 0 40 JIAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 3563567 YZBXZCGTKCTYKT-UHFFFAOYSA-N 472.570 4.439 0 40 JIAB COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc(OC)c1OC 8606621 FXFIQPWSXBISPU-VWLOTQADSA-N 486.528 4.257 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)NCCc1ccccc1 8725875 KQBZNMLDZQDOJW-UHFFFAOYSA-N 470.042 4.358 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(NC(C)=O)cc3)cs2)cc1 8851703 WZBLHKQASWOTSR-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 8869705 NWQSRXHMIVMHHG-NRFANRHFSA-N 457.979 4.396 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NC3CCCC3)c(=O)cc1[C@@H](NC(C)=O)CC2 8918007 QBWJIXAVFHEBDG-FQEVSTJZSA-N 452.551 4.218 0 40 JIAB biogenic O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9056492 WIGLBEBJUHFOKM-UHFFFAOYSA-N 489.619 4.029 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc2c(c1)CCC2 9056900 WUKVZOIRDLYHND-UHFFFAOYSA-N 483.615 4.375 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1nnc(Nc2ccccc2F)s1 9058042 LAPQYKFZZRFFOR-CQSZACIVSA-N 459.572 4.273 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)Cc2ccccc2)cc1 9125759 KPZUXSATFFTIKX-UHFFFAOYSA-N 460.502 4.193 0 40 JIAB Cc1ccc(Cc2nnc(SCC(=O)Nc3cccc(I)c3)o2)cc1 9199140 GDPAPODJTDGNII-UHFFFAOYSA-N 465.316 4.304 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9281080 JWIPWAZAWISCMP-GFXFGIRVSA-N 490.647 4.061 0 40 JIAB COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCN(C(=O)OC)C2 9325136 AZUHRTZKJUSTAL-UHFFFAOYSA-N 464.543 4.430 0 40 JIAB COc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1OC 9335311 QPLLVUWVDLYNLJ-IBGZPJMESA-N 468.893 4.485 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 9339383 KMFSLMISDAXXFC-KRWDZBQOSA-N 474.590 4.062 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 9442540 XIDVJHPANNAUHM-UHFFFAOYSA-N 492.041 4.181 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C(=O)Nc3ccc(C(C)C)cc3)C(C)C)CC2)cc1 9457814 WVEXSYLTFABTOY-VWLOTQADSA-N 499.677 4.299 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)Nc3cc(C)nn3-c3ccccc3)s2)cc1 9789172 ASYKRCACAXUSHQ-UHFFFAOYSA-N 466.592 4.384 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCCCO2 9862848 VXNYYWHWMCDKKV-HSZRJFAPSA-N 479.606 4.442 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(Cl)c2)c1 9907856 QSJPOIHQELYXSY-UHFFFAOYSA-N 477.948 4.341 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1 9915570 HPRGKNNAGGSXFR-UHFFFAOYSA-N 464.547 4.347 0 40 JIAB COc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc(OC)c1 9934252 KEZRVXMCDBEPLL-OAQYLSRUSA-N 483.521 4.271 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1 10111136 YSDKYMBZVGQSNB-UHFFFAOYSA-N 497.583 4.283 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10362933 FLWJQKVNOGRCRE-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N(C)Cc3cccc(Cl)c3)nc2c1 10438042 LLCYKXUAWLSNTQ-UHFFFAOYSA-N 488.009 4.243 0 40 JIAB Cc1cc(C)n(-c2ccc(SCC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)nn2)n1 11141499 LCASQZKGUFBGGE-QFIPXVFZSA-N 453.568 4.478 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N[C@H](C)c3ccccc3)c12 11696121 KUVQZXMKOYPQRD-UTKZUKDTSA-N 474.586 4.257 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2S1 12108190 QJVSMEKTDKBYDK-OALUTQOASA-N 487.695 4.457 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C 12111601 BKGLIGVRFHQPKC-QHCPKHFHSA-N 451.519 4.072 0 40 JIAB COc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 12344999 WUZIAGDYFHNJLJ-BETUJISGSA-N 496.010 4.009 0 40 JIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 12548598 BNFALBQCSJDUIA-UHFFFAOYSA-N 456.495 4.237 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)c1 12902247 RSJKGHIJMNZIEZ-VWLOTQADSA-N 464.525 4.034 0 40 JIAB biogenic CCc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)cs2)cc1 12923599 IIRVBZVBFDCQKE-UHFFFAOYSA-N 476.023 4.173 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12 13085721 LEMRELGEENMTNL-CALCHBBNSA-N 494.596 4.343 0 40 JIAB COc1cccc(-c2nnc(SCc3cccc(S(=O)(=O)N(C)C)c3)n2Cc2ccco2)c1 13120300 RAVDXQNMAKLVMR-UHFFFAOYSA-N 484.603 4.138 0 40 JIAB CCN1CCc2nc(N/C=C3/C(=O)N(c4ccc(Cl)cn4)C(=O)c4ccccc43)sc2C1 13139847 GASLOVHKPLITSM-SFQUDFHCSA-N 465.966 4.210 0 40 JIAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506051 XQUQADQIDHOGLB-XMMPIXPASA-N 495.601 4.221 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506516 JDYZJZRYWWLYPP-HSZRJFAPSA-N 496.658 4.153 0 40 JIAB CC[C@@H](NC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O)c1ccc(Br)cc1 14200770 USUGUWAOLIUSFV-MRXNPFEDSA-N 450.402 4.228 0 40 JIAB C[C@H](CC(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)NC(=O)c1ccccc1 14506338 OXVYNHHCUSBWMP-OAQYLSRUSA-N 452.558 4.423 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1=O 14912166 WZODLDRCRYGLMF-XMMPIXPASA-N 454.958 4.126 0 40 JIAB ON(c1c(Br)cc(F)cc1Br)[C@H]1CCCC=C1N1CCOCC1 15024384 WZCVEDMDBUSOGD-HNNXBMFYSA-N 450.146 4.315 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OCc1c(C)noc1C 15462906 IQZXLEOPMDNNOM-UHFFFAOYSA-N 457.914 4.243 0 40 JIAB C[C@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2 15737479 WTZSMPGFJWIDDC-JHMRYYBSSA-N 469.445 4.034 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1S(=O)(=O)Nc1ccccc1F 16096510 JNTYFMVERGAHKB-UHFFFAOYSA-N 499.383 4.498 0 40 JIAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1 16610446 NJNZMLLPQAQBFI-NSHDSACASA-N 451.342 4.451 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 16639026 WVDCTARUGGYDQL-UHFFFAOYSA-N 480.586 4.473 0 40 JIAB O=C(c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 17358040 XKCDQDNESAQHMH-HMMYKYKNSA-N 461.587 4.057 0 40 JIAB O=C(OCc1cc(-c2ccco2)on1)c1cccc(C(=O)OCc2cc(-c3ccco3)on2)n1 18970696 GFDVASBQMHDHGG-UHFFFAOYSA-N 461.386 4.292 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20016286 SXNMXCKFAZQSPP-SNVBAGLBSA-N 468.856 4.202 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20023541 NUEIBUCIUKLPOK-MRXNPFEDSA-N 467.429 4.193 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1OC 20048612 MXFNZPORUQHTJT-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(C)c1 20495017 QLDRENAMWLIXJQ-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3ccccc3Cl)o2)cc1 21447001 JBFDNMLKCJRKFW-OAHLLOKOSA-N 490.965 4.471 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C 22232557 QVGLUJMKHQVIGZ-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB O=C(CSc1ccccc1C(=O)Nc1ccc(-n2cncn2)nc1)NC12CC3CC(CC(C3)C1)C2 22989714 LLFXHBHBYSCQEA-UHFFFAOYSA-N 488.617 4.092 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 24190907 RXNWJCPSDCPJLM-UHFFFAOYSA-N 455.624 4.124 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1 24609191 ILNWLEPUPZUGFW-UHFFFAOYSA-N 497.661 4.192 0 40 JIAB C[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 25152260 ZDHMBCKUDHTQJH-OAQYLSRUSA-N 476.617 4.222 0 40 JIAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)Nc1c(Cl)cccc1C(F)(F)F 26337096 FCEARSXHYDDMKB-UHFFFAOYSA-N 456.877 4.217 0 40 JIAB COc1ccc(-c2nc(COC(=O)C3CCN(C(=O)c4ccco4)CC3)cs2)cc1OC 28030421 CXLNUVOKLYCRRJ-UHFFFAOYSA-N 456.520 4.016 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 32107066 GYLJBSFCSHRFLU-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1=O 32533247 NAAJHCFIRHTCRZ-AREMUKBSSA-N 496.533 4.401 0 40 JIAB Cc1ccc(NC(=O)NCCCNc2ccccn2)cc1NC(=O)NCCCNc1ccccn1 32936006 MLJZNSKOORMXQM-UHFFFAOYSA-N 476.585 4.032 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)ncn2)cc1 33311987 AASFZXUPTLEJSA-UHFFFAOYSA-N 476.577 4.381 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)cc1Cl 33547532 KIVUMCLQLSMMJR-GIJQJNRQSA-N 470.890 4.130 0 40 JIAB COc1ccc(-c2nc3sc(CCNC(=O)NCc4ccc(Cl)cc4)c(C)n3n2)cc1 38626000 PMZNJFHOLAOUJR-UHFFFAOYSA-N 455.971 4.470 0 40 JIAB COc1cc(C(=O)NCCOc2cccc3c2OC(C)(C)C3)ccc1OCc1cscn1 40074731 KBCOSHSHEUWRBQ-UHFFFAOYSA-N 454.548 4.253 0 40 JIAB O=C1C[C@H](C(=O)Nc2ccccc2Cl)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400264 CJFJVGHCTJAYCB-LBPRGKRZSA-N 477.830 4.250 0 40 JIAB CCOc1ccc(CNC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OCC)cc2)cc1 48991166 JGEMZOHGBNRONK-UHFFFAOYSA-N 474.604 4.301 0 40 JIAB Cc1ccccc1N1CCN(CCc2nnc(NC(=O)c3ccccc3Br)s2)CC1 51325986 CQNGZKCISHDZJH-UHFFFAOYSA-N 486.439 4.226 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)c1 57489953 LVMUFOHSAYZZAH-UHFFFAOYSA-N 459.449 4.180 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)c(OC)c1OC 58305115 VZJSTEIZUCSZPZ-HNNXBMFYSA-N 457.914 4.436 0 40 JIAB CC(C)(C)OC(=O)Nc1cc2ccccc2cc1C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 62577400 ONZFNIQBVLBCBK-UHFFFAOYSA-N 499.575 4.125 0 40 JIAB Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(O)n1 64774619 KCDGYVAJQBJTNP-OAHLLOKOSA-N 451.552 4.266 0 40 JIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc5c(OC)c(OC)ccc5[nH]4)C3)cc2n1 72341288 DACFXRGUUZTMGH-ZDUSSCGKSA-N 487.482 4.439 0 40 JIAB CS(=O)(=O)[C@](Br)(I)C(=O)c1ccc(-c2ccccc2)cc1 96518507 JUQPRJFQUGRTCU-OAHLLOKOSA-N 479.133 4.065 0 40 JIAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](/C=C/c3ccccc3)[C@H]2C1=O 100609754 ACHCBYBCHFOCKE-CYIGVLHRSA-N 492.578 4.074 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 100744942 ATOMMCWASRSZKO-UXHICEINSA-N 482.330 4.335 0 40 JIAB Nc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(OC(=O)c3ccccc3)c1)C1=C(O)c3ccccc3C1=N2 102699623 SVCNLEIWTLQPSX-IBGZPJMESA-N 462.465 4.120 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H](c3ccc(OC)c(OC)c3)c3sc(=O)[nH]c3S[C@@H]2C)cc1 109794945 FFOJWHCUQVGGMY-ZUSMLRIVSA-N 472.588 4.343 0 40 JIAB O=C1C[C@@H](Nc2ccc3cc[nH]c3c2)C(=O)N1c1ccc(Br)cc1Br 113561261 DHLKOXDPVVPVKQ-OAHLLOKOSA-N 463.129 4.437 0 40 JIAB CCc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 222634672 XBHNCLJIGRYLHL-UHFFFAOYSA-N 457.364 4.460 0 40 JIAB O=C(NCc1ccncc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076370 YUQLGSJKNUAISX-NDEPHWFRSA-N 479.580 4.417 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223076803 VQJRRICMLLRCFU-QZTJIDSGSA-N 458.986 4.376 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 223613410 FCHPGAAIOLSCAU-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 223677810 YLWGWPPVBLLIFB-RPBOFIJWSA-N 466.603 4.454 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223796912 ZCYLPNFWRGMZHQ-UHFFFAOYSA-N 453.004 4.205 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccc(C(C)(C)C)cc1 224184108 PCJFIYOJNUYYFH-UHFFFAOYSA-N 468.575 4.471 0 40 JIAB CC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341435 BKOUYJSLKWIFFY-DEOSSOPVSA-N 488.650 4.121 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225570464 DYHKZAIAKOPJRE-XMMPIXPASA-N 450.966 4.413 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 225678682 UPILRRULZHTRCS-GOSISDBHSA-N 468.575 4.161 0 40 JIAB C[C@@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 225793492 QAHKCQMSZVUHBH-QGZVFWFLSA-N 494.082 4.165 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 225805205 IQLIRMHKJAKVJY-UHFFFAOYSA-N 460.456 4.045 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H](C)COc2ccc(C)c(C)c2)cc1OC 225816640 NRUIXRHPRCESSC-MIDMBNTASA-N 478.545 4.268 0 40 JIAB COc1cccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 226052063 ZPTFHRGODUXHBH-UHFFFAOYSA-N 481.014 4.344 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)cc1 226088400 YNAUMSJACLMQJN-HXUWFJFHSA-N 482.606 4.132 0 40 JIAB COc1cc(/C=C/C(N)=O)cc(I)c1OCc1cccc(Br)c1 226336934 CYDFPGRZFGVDMO-AATRIKPKSA-N 488.119 4.140 0 40 JIAB COc1ccc(OCC(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCCC[C@H]4N(C(C)=O)[C@H]3Cc2ccccc2)cc1 257314411 UWVHGVPITLSNEL-DYXRGMLLSA-N 476.617 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccc(C)cc32)cc1 260848557 NBMVGMXTFLOINC-AREMUKBSSA-N 494.613 4.072 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408645781 IHLDHJZMRYTIOP-JHVJFLLYSA-N 468.937 4.152 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408650719 MUMKUDYDFJWGIY-XQTRSNPVSA-N 464.949 4.474 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1C 408672374 YZSFOPUPOCXBCT-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 408675114 SFKUBVJUSAUUTP-UHFFFAOYSA-N 481.574 4.389 0 40 JIAB COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 408705238 ACDGNBSWNGLXMQ-UHFFFAOYSA-N 458.511 4.433 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OC 408922398 ALHLUWTYEMABQS-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB COc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 409024873 IMRXCEPJYVQKCG-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB CC(=O)c1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 409027524 FADXIVIKIIVVRM-UHFFFAOYSA-N 487.375 4.486 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc(C)n(NC(=O)c3ccccc3)c2C)C1=O 409199243 ALPHMDVBJDXIEZ-HMAPJEAMSA-N 488.569 4.472 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2=O)cc1 409221343 OYHKCRYHIMMLBW-BUVRLJJBSA-N 455.514 4.414 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2CC)c1 409351783 AVEQKIBMLBBJJX-UHFFFAOYSA-N 468.579 4.195 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C)cc3)cc2)c1 409408382 CENJRKRTUJKUSM-OVCLIPMQSA-N 452.532 4.465 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1cc(C)cn1 585271182 KYIXWTCQSIABCS-UHFFFAOYSA-N 479.621 4.302 0 40 JIAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@@H]4CCOc5c(Cl)cccc54)CC3)cc2NC1=O 589766528 VLHRCJQVYNFPJT-AUUYWEPGSA-N 483.952 4.188 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)COc2ccccc2)Cc2ccccc21 643580234 ROEKWLWQBPYLDY-UHFFFAOYSA-N 486.616 4.138 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1ccc(F)cc1)CC2 1549174615 MLPYPWPGMHJNBV-QHCPKHFHSA-N 478.568 4.073 0 40 JIAB c1nc(N2CC(N(c3nc(C4CC4)ns3)c3nc(C4CC4)ns3)C2)c2sccc2n1 1889040381 KNFWMMWYWSCGNX-UHFFFAOYSA-N 454.610 4.176 0 40 JIAB O=C(COc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 624073 DXBNCECXWITYOR-UHFFFAOYSA-N 455.967 4.381 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c1 884879 NHZFUHBOHWBJHW-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1OC 932362 TVAXLMPSLVVDPJ-UHFFFAOYSA-N 473.558 4.235 0 40 JIAB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 955823 DOBMYDSQHOFKLE-OAQYLSRUSA-N 454.914 4.371 0 40 JIAB CSCC[C@H](NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 2098341 BAMVZGBODFLIFU-IBGZPJMESA-N 471.575 4.290 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)sc(C(C)=O)c1C 2664842 OSPQTEHWRWKZKE-UHFFFAOYSA-N 473.425 4.130 0 40 JIAB CCCn1c2ccccc2c2nnc(SCC(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21 2745884 JRNNINQCAFPLOT-UHFFFAOYSA-N 470.580 4.062 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 3440957 VVRPKRYLURACMA-SFHVURJKSA-N 495.580 4.119 0 40 JIAB COc1cccc(-n2c(SCC(=O)c3ccc(OC)cc3OC)nc3ccccc3c2=O)c1 3521521 QYEUWMSMKRPRDN-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1-c1nnc2c3ccccc3c(C)nn12 3655650 XEDGBYYNMRXERO-MRXNPFEDSA-N 473.558 4.301 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 3656480 WYCPJIWFKLYOJP-AOMKIAJQSA-N 453.466 4.064 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)s1 6860902 HMMJUFMOZMIRDJ-UHFFFAOYSA-N 483.644 4.471 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 8704533 OXNXCOIMAPTMJM-JOCHJYFZSA-N 453.292 4.298 0 40 JIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)cc1 8850132 GGPBAXXWDNQKPQ-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB COc1ccc(-c2coc3cc(OCCN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)ccc3c2=O)cc1 8877851 SGDMNMGKDVFKQX-CTNGQTDRSA-N 484.552 4.128 0 40 JIAB biogenic COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4cc(C)n(-c5cc(C)on5)c4C)C3=O)ccc2c1 8891180 UGLAJXMSHSZPJY-HHHXNRCGSA-N 486.528 4.202 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2C)c1 9064527 HKJHNTWGQFQTFF-UHFFFAOYSA-N 466.592 4.249 0 40 JIAB CN(C(=O)COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)C1CCCCC1 9117870 ANXPOWZCLSARRS-UHFFFAOYSA-N 482.581 4.500 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2cccnc2)nc2ccccc12 9221258 UHTUVLSIYWUARL-UHFFFAOYSA-N 458.543 4.334 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OCC 9223326 YZUHBATUQKCJMP-GKVSMKOHSA-N 463.534 4.304 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4C)nnc23)cc1 9283526 FKMFKNSIIKKTFD-UHFFFAOYSA-N 469.570 4.440 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1cc2ccccc2o1 9387941 CJJLNARUMNORQJ-FQEVSTJZSA-N 481.552 4.386 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9477810 WRMXTQMSVLXCKJ-OAQYLSRUSA-N 494.997 4.081 0 40 JIAB CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccccc3F)n2C[C@@H]2CCCO2)c1 9562485 ILFKNXUEYSOVHA-ISWCOFGISA-N 461.584 4.017 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9592484 KNMGDVXUPAMMEV-UHFFFAOYSA-N 457.559 4.473 0 40 JIAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3sc4cc(Cl)ccc4c3Cl)oc(C)c12 9671324 OCBXYGVDQXWAEP-UHFFFAOYSA-N 466.302 4.450 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CC=C(c2ccccc2)CC1 9672360 WDBVSLMPUHUJFM-UHFFFAOYSA-N 476.554 4.188 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 9741123 JXEBROPPKSDTNG-KRWDZBQOSA-N 475.574 4.152 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1 9762362 DRNFWGIGRUSSTQ-UHFFFAOYSA-N 453.631 4.203 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)C(=O)NC[C@@H]1CCCO1 9782726 SZOUWEUGHWVPLO-WMZOPIPTSA-N 472.998 4.276 0 40 JIAB CC(=O)N1CCCN(C(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)CC1 9884881 NELGFICODXEYKK-UHFFFAOYSA-N 450.486 4.109 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)no1 10220133 RIAGYDGDXFTCRT-UHFFFAOYSA-N 479.558 4.495 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccc3[N+](=O)[O-])C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358621 BHESWUUXMXWCIM-OAQYLSRUSA-N 479.518 4.248 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)C1c2ccccc2Oc2ccccc21 10998503 UHOVVRLTIWHYTD-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5ccccc5n4)cc3)c2)C[C@@H](C)O1 11197845 FYVRVCPLABWVJD-RTBURBONSA-N 490.585 4.052 0 40 JIAB COCCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nc2ccccc21 11490309 UGVJVGZOWRCJAI-XMMPIXPASA-N 469.607 4.450 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 12140108 GOKQWQYJKQWQJZ-MRXNPFEDSA-N 470.547 4.282 0 40 JIAB O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)Nc1ccccc1 12389564 NBKJNMBMFILHQZ-UHFFFAOYSA-N 469.570 4.214 0 40 JIAB CCn1c(/C(Cl)=C/c2ccc(OC(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12551812 LDLCPIRXGSJNKH-AQTBWJFISA-N 497.951 4.415 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 12552133 GWHMZXDVSMAVRP-QGZVFWFLSA-N 482.558 4.067 0 40 JIAB O=C(NCCc1cccs1)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 12599069 FIWNIADIUGUPQF-UHFFFAOYSA-N 459.376 4.099 0 40 JIAB CC[C@H](c1nnc(SCC(=O)N2CCC(c3ccccc3)=N2)n1Cc1ccccc1)N(C)C 12600823 WMZNZBVNDQBFBS-JOCHJYFZSA-N 462.623 4.068 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc2)cc1 12605062 QIMRCIOJJPASPB-HSZRJFAPSA-N 488.009 4.182 0 40 JIAB CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 12649075 NJNHMQHWMOVCTF-CUDHKJQZSA-N 457.548 4.415 0 40 JIAB COc1ccc(-c2nnn(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)n2)cc1OC 12795359 ZHIZWSYXAHPJKT-HXUWFJFHSA-N 473.558 4.238 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12870557 DTOKOHFGQJKUAH-UHFFFAOYSA-N 469.847 4.144 0 40 JIAB COCCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nnc1-c1ccncc1 12977384 WWXMOAXQUBEDDA-UHFFFAOYSA-N 473.602 4.327 0 40 JIAB Cc1sc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)nc1-c1ccc(F)c(F)c1 12986341 BKEJNZUWHDZRQM-LLVKDONJSA-N 463.531 4.360 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 13028492 AMPPMZUIJFFCCQ-SANMLTNESA-N 469.589 4.425 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13030046 WFKIZRGZHCEKKZ-RUZDIDTESA-N 491.592 4.461 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc2nc(C)cc(C)n12 13072530 XJUIOCWAFKSDIH-UHFFFAOYSA-N 473.605 4.439 0 40 JIAB O=S(=O)(c1cccc(CSc2nnc(-c3ccco3)n2C2CCCCC2)c1)N1CCOCC1 13112417 VAAWGROHOWAYOP-UHFFFAOYSA-N 488.635 4.357 0 40 JIAB COc1ccc(OC)c(CN2CCN(c3nc4c(Cl)c(C)nn4c4ccccc34)CC2)c1 14071379 TZIIQSLUOULHQH-UHFFFAOYSA-N 451.958 4.184 0 40 JIAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 14185513 VJQUKQHVEPWXMJ-AREMUKBSSA-N 474.582 4.054 0 40 JIAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21 15829298 DTYZSPSBAONGMB-OAQYLSRUSA-N 475.545 4.141 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 16428971 KWCCPVFGHCXLEJ-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 17135474 KXHLMGDFWQWRRV-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB COc1cc([C@@H]2CC(=O)c3cn4nc(SCc5ccccc5)nc4nc3C2)cc(OC)c1OC 19816614 IRDQOALSQCRWFT-INIZCTEOSA-N 476.558 4.355 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cccc(NC(C)=O)c1 19929452 TWJIUMQAPJCLNT-UHFFFAOYSA-N 474.384 4.417 0 40 JIAB Cc1ccc(F)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931062 NEWCJTWRCLOGDW-OAQYLSRUSA-N 491.382 4.425 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccc(OC)c(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936061 JXYWPXYQHPZJPH-JOCHJYFZSA-N 484.574 4.103 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004742 DJMZSMFZWITSCB-XMMPIXPASA-N 479.602 4.099 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 20791524 MSQKAZZHCCXOML-UHFFFAOYSA-N 474.538 4.267 0 40 JIAB CCN(C(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)c1cccc(C)c1 21810405 JYPLIKJAJPUILR-UHFFFAOYSA-N 466.582 4.333 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1Cl 22269522 HBECJRSCDLUJCZ-NRFANRHFSA-N 476.957 4.406 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22276638 FRAIIYPXSZVRQU-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22429246 JHASCUSIWUVKPF-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(Cl)c1 22508551 KTTSOYGUKXQWHC-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cccc(Br)c1 22716803 MACSWZDGTIVTFB-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB COCCNC(=O)C1CCN(C(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)CC1 23889088 NUQQBMHOEXVUIY-UHFFFAOYSA-N 496.405 4.279 0 40 JIAB O=C(/C=C/c1ccc(-c2ccc(Br)cc2)s1)N1CCN(c2ncccn2)CC1 24607863 UBAUPQNAROQGFE-VQHVLOKHSA-N 455.381 4.330 0 40 JIAB C[C@H]1CN(Cc2csc(NC(=O)CCc3nc(-c4ccc(Cl)cc4)no3)n2)C[C@H](C)O1 25059767 XDIJIUSBGPXOAC-KBPBESRZSA-N 461.975 4.027 0 40 JIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 26771886 UWAISZMPTIQGJB-QEELIBICSA-N 465.546 4.341 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2c1 29765895 ZAXLJWGHBOTQDC-IBGZPJMESA-N 480.615 4.411 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1ccc(CN2CCCC2)cc1 30516846 CRXHYFCYMADKCF-UHFFFAOYSA-N 469.632 4.004 0 40 JIAB CC(=O)c1cc(Cl)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2C)ncc1Cl 32623736 BXSGVTQKCHQALE-UHFFFAOYSA-N 479.341 4.488 0 40 JIAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O 33293728 PDWOSJBHBWAORO-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB O=S(=O)(NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc(Br)cc1 33326397 JBXSUYHUFUAQDM-KRWDZBQOSA-N 486.434 4.004 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccc(Cl)cc2)cc1OC 33498408 QNRGXKVQSAXGDD-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCC(c3noc4cc(F)ccc34)CC1)cn2CC(=O)O 36360307 FGPVGQUQPAJVOO-XMMPIXPASA-N 481.480 4.020 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 39985191 HHIFXGZPAHOMTK-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1)c1ccc2c(c1)CCCC2 40139452 LPYWIJNGGIOPOC-IBGZPJMESA-N 495.579 4.427 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ccc(Cl)c2cccnc12 40161595 SNNKALTUOYHHPC-UHFFFAOYSA-N 451.832 4.383 0 40 JIAB COc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 41091597 PCHGFJZRNGKIHL-UHFFFAOYSA-N 469.950 4.493 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44875066 RHWVLYBJEGFYME-QHCPKHFHSA-N 478.058 4.187 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(=O)n1Cc1ccccc1 48985932 UAPSPEHUWUEUOX-UHFFFAOYSA-N 484.459 4.390 0 40 JIAB Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1 49001775 SIWTVAHXTIGLHZ-UHFFFAOYSA-N 455.517 4.327 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2nccc(N3CCc4ccccc4C3)n2)cc1Cl 49399707 IEZZYAVCSWOESM-UHFFFAOYSA-N 470.982 4.441 0 40 JIAB CN(C[C@@H]1CCCN(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1)C(=O)OC(C)(C)C 58229385 OWYYOXLTZRJRQU-SFHVURJKSA-N 459.587 4.246 0 40 JIAB COc1cc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C2CC2)ccc1O 58322971 KGISMXWAAXOOCK-UHFFFAOYSA-N 465.472 4.453 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)N(CCC(N)=O)c4cccc(C)c4)c(=O)c23)cc1 58434481 ITYSAXPXCKHCGW-UHFFFAOYSA-N 474.586 4.041 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 59677978 HMVOKAQNYVHCJQ-QKSFETHESA-N 490.625 4.320 0 40 JIAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21 65748721 ANVXHKJGHXLLPK-RVTXAWHXSA-N 450.616 4.194 0 40 JIAB in-vitro Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(=O)c1CCO 67300727 HVVIMDFTZJBFGX-UHFFFAOYSA-N 466.752 4.352 0 40 JIAB CSc1nc2cc(C)n(CC(=O)Nc3ccc(Br)cc3F)c2c(=O)n1CC(C)C 67319947 PHUJBDZLIMRFHU-UHFFFAOYSA-N 481.391 4.425 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89942370 LDARTXSUJBKZNX-QZTJIDSGSA-N 464.031 4.187 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC 108897355 GZSMURFRUMXOSK-ORGXJRBJSA-N 472.607 4.449 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 216451986 BPMLEHCAMNYMII-GOSISDBHSA-N 460.596 4.150 0 40 JIAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)s1 222853544 WHFQMLVIMGXQEX-UHFFFAOYSA-N 489.088 4.120 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 223048601 WDYJTDCOLYNHCI-DFBJGRDBSA-N 480.586 4.146 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119317 WMVQRKQHALIKIF-XMMPIXPASA-N 458.624 4.388 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C 223380472 FRNIKBHTTHSDBC-GOSISDBHSA-N 476.639 4.196 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O 223545179 VZBURYOSNJFUPO-NRFANRHFSA-N 460.983 4.233 0 40 JIAB COc1ccccc1N(CC(=O)Nc1nnc(SCC(C)C)s1)S(=O)(=O)c1ccccc1 224590993 PAJCMHYXUSIUER-UHFFFAOYSA-N 492.648 4.129 0 40 JIAB CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224827483 BCEPWLKKOQHWIV-UHFFFAOYSA-N 478.614 4.413 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccccc2OC)cc1)S(C)(=O)=O 224845123 XOOFAWMELPZPDC-UHFFFAOYSA-N 496.629 4.341 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 225200735 TUFBUSKWPBMMQW-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225412898 KSPKTRNVWRKZKH-NRFANRHFSA-N 477.399 4.170 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 225779171 CRVBLGNXRSVSRX-LJQANCHMSA-N 482.602 4.339 0 40 JIAB COc1cccc(CN(CCc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)O)c1OC 257260760 LEFSIFWOZXWDIP-UHFFFAOYSA-N 479.529 4.061 0 40 JIAB Cc1cc(Oc2ccc(F)cc2)nc(C2CCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)n1 257279291 OFYGKDMRUHQTAV-UHFFFAOYSA-N 458.497 4.317 0 40 JIAB CCNc1nc(C)c(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C(C)=O)s1 257320011 VUZCTCVLHZWLJR-NNIVGBBESA-N 466.651 4.499 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)n1 257338126 YVZJUKFRFCXCNP-LJQANCHMSA-N 453.546 4.316 0 40 JIAB COc1cccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260917361 DBOAKXFQXRNVAJ-MSOLQXFVSA-N 462.612 4.168 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)c(C)c1 408576392 GXAKGTOFRKMKKC-FQEVSTJZSA-N 491.613 4.360 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 408651261 CXLPKLGFQYZADI-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccccc1 408658434 OCHGHBGAIQJHHW-FPMFRTRJSA-N 477.347 4.218 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1cccs1 408660225 WOEKUFMQEKHRKA-KFMSBCHRSA-N 475.353 4.102 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408660873 LUFGAGJDFXIRBB-SESVDKBCSA-N 490.556 4.032 0 40 JIAB COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)c1 408919122 SXEJEJIBQYXWTG-YPHDTHBOSA-N 488.337 4.376 0 40 JIAB CCOc1cc(/C=c2/sc3nc4c(Br)c(C)c(C)cc4n3c2=O)ccc1OC(C)=O 408980341 VOUTYVCTWJPSHR-VCHYOVAHSA-N 487.375 4.160 0 40 JIAB O=C(C[C@@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1F)OCc1ccccc1 408998554 BIAPSNQHIFEHQJ-JOCHJYFZSA-N 450.466 4.193 0 40 JIAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409059511 QDMHSOUGDZZCQC-QFIPXVFZSA-N 465.623 4.142 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409135130 UQVNWWZNGXRFBO-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 409174443 UBPMJYZASMOTDN-MHZLTWQESA-N 460.599 4.484 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccc2c(c1)OCCO2 409205133 MKFVVUFAAOUSLS-BKUYFWCQSA-N 462.483 4.393 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O 409231137 HVUBFIXOSNQGCG-LDADJPATSA-N 476.314 4.481 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1 409375001 CWWGXADNJHTOLD-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc(C(C)C)no3)CCO2)C1=O 643555536 AQMIWMLKVBSEAS-NDEPHWFRSA-N 497.636 4.443 0 40 JIAB O=C(c1cc2ccccc2[nH]1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643574947 CXBYJFJCWALULA-UHFFFAOYSA-N 461.606 4.448 0 40 JIAB COCc1ccccc1CNC(=O)CN1CCCCCCCN(C(C)=O)c2ccccc2C1 643575959 UGADYYIJEYLYGV-UHFFFAOYSA-N 451.611 4.268 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CCC[C@@H]2Cc2c(C(=O)O)sc3ccccc23)cc1 2037873638 ZHBXGEFDKJICGA-GOSISDBHSA-N 451.548 4.204 0 40 JIAB COc1ccccc1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2cccc(c2)OCC1 2037981148 WXKLVLLMWZINSM-JYFHCDHNSA-N 452.595 4.237 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 902498 VGLVBUNFPDQUII-XMMPIXPASA-N 462.525 4.461 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3cccc4nsnc34)cc2c1 924959 SWDKRYXWHQYATI-UHFFFAOYSA-N 484.603 4.065 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 940617 IHVVIYNLNGOAEE-RUZDIDTESA-N 498.543 4.197 0 40 JIAB Cc1cc2c(c(=O)o1)[C@H](c1cccc(C(F)(F)F)c1)C(C(=O)OCc1ccccc1)=C(N)O2 1102198 NMUQAPMWERDLTA-SFHVURJKSA-N 457.404 4.405 0 40 JIAB COc1cccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)c1 1370688 XGWSGSZBKLGHMZ-UHFFFAOYSA-N 464.526 4.255 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)c1OC 1380147 VJZJOADQILEHNP-XMMPIXPASA-N 492.528 4.472 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2093065 GMSZDLULZRQTCP-LJQANCHMSA-N 457.548 4.161 0 40 JIAB biogenic CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2105353 TXXCTOJGFAWEIN-UGKGYDQZSA-N 452.352 4.025 0 40 JIAB biogenic COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(OC)c3)C2=O)cc1 2107062 JAAKTFVBDMNVRA-LBNVMWSVSA-N 481.552 4.070 0 40 JIAB biogenic CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@@H](C)O[C@H](C)C3)c2cc1OC 2231139 SBALXOUCUWOAJC-HZPDHXFCSA-N 453.539 4.335 0 40 JIAB COc1cc(C(=O)c2cc(Cl)ccc2NC(=O)c2c(C)cc(=O)oc2C)cc(OC)c1OC 2309317 YSBSKNSRFJKSPO-UHFFFAOYSA-N 471.893 4.419 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1 2494195 LSZCINIBBNLFKF-UHFFFAOYSA-N 454.961 4.124 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccccc2Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 3237571 UJFMJGAUYLVQKX-IBGZPJMESA-N 470.529 4.412 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1C 3304430 MLMUOYSGFNMOCY-UHFFFAOYSA-N 488.587 4.319 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 3465869 GDSCHJCGIAHUEM-INIZCTEOSA-N 462.531 4.112 0 40 JIAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](C(C)C)N2CCC(Cc3ccccc3)CC2)cc1 6196778 VQKXUYNJNRMJOH-DEOSSOPVSA-N 467.639 4.065 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1 8733826 WIQKGTWVLARHMW-UHFFFAOYSA-N 482.953 4.263 0 40 JIAB Cc1ccc(NC(=O)CS[C@@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1 8746449 BKPJIIPMXJTCEA-KRWDZBQOSA-N 472.636 4.479 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 8773083 PBDFMENYTNJGDQ-CPUCHLNUSA-N 450.815 4.447 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(-c3nc4ncccc4o3)cc2C)cc(OC)c1OC 8835282 TWFWXSYBGLZFFO-UHFFFAOYSA-N 478.530 4.351 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2C)no1 9124898 GRTPZYUTCIWQPU-UHFFFAOYSA-N 483.952 4.322 0 40 JIAB CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3Br)cc21 9170478 VTGNJTXTUGRYOM-UHFFFAOYSA-N 453.358 4.021 0 40 JIAB CN(C)S(=O)(=O)c1cccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)c1 9193212 LXPHILQAFYBEFW-BZZOAKBMSA-N 450.589 4.143 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2C)C1=O 9234040 OJWRCTSODLDCML-LICLKQGHSA-N 461.337 4.441 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc1)n2C 9367564 GBKBSUADNQYPCX-NGKHFMBDSA-N 487.647 4.046 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CSc2nc(C)cc(C)n2)n3C)cc1 9421152 XLKAJFYYXLAZOL-UHFFFAOYSA-N 469.592 4.082 0 40 JIAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1Oc1ccccc1 9469081 VIEXFXDGNKXRMS-UHFFFAOYSA-N 451.548 4.314 0 40 JIAB Cc1c(CCC(=O)N2CCN(c3nsc4ccccc34)CC2)c(=O)oc2c(C)c(O)ccc12 9481216 QINDUBMVUBGBRA-UHFFFAOYSA-N 463.559 4.007 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1 9572201 NHNKBSPYSFVLAI-UHFFFAOYSA-N 452.536 4.303 0 40 JIAB NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 9583091 IBXDRWWMUGCKPE-UHFFFAOYSA-N 453.543 4.419 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3ccc(C(=O)Nc4ccccc4)cc3)C2=O)cc1 9593987 ALEVXZISZUBPGL-MHZLTWQESA-N 457.530 4.391 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c1 9619587 OBNVUXZQQMCBES-UHFFFAOYSA-N 476.621 4.300 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 9619645 JCLXOQILWZJVOB-JOCHJYFZSA-N 480.030 4.155 0 40 JIAB CCOc1ccc(N2C(=O)N(CC(=O)c3ccc(F)cc3)c3ccccc3S2(=O)=O)cc1 9663728 ILFUBKASTPFHLM-UHFFFAOYSA-N 454.479 4.243 0 40 JIAB O=C(NCc1ccco1)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1 9725873 LTPLGIISTUKDNE-UHFFFAOYSA-N 495.576 4.128 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)Cn3c(S)nnc3-c3cccs3)n2)c1 9729498 HQKSSUBXKKEILY-UHFFFAOYSA-N 459.578 4.075 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9731711 BJNLITRJEYOCJJ-UHFFFAOYSA-N 488.617 4.226 0 40 JIAB Cc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9765162 YPEBESUCDDFLRS-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1 9870069 FPHIAFOSZNMXHM-UHFFFAOYSA-N 456.542 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)cc1F 9882336 MTJVANBBEVBVAW-UHFFFAOYSA-N 467.522 4.079 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1C 10442414 CMTPSDAJKBBROH-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)CCc3nc(-c4ccsc4)no3)CC2)c(OC)c1 11918888 BAGCBQLGCFCJLF-UHFFFAOYSA-N 455.536 4.072 0 40 JIAB COc1ccc(COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1F 12589343 CHPMWQRMKPIUQB-UHFFFAOYSA-N 464.342 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3Cl)C2)cc1 12796625 WMGXDAWBVAAFTG-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB C[C@@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12821284 KWCGTFHYAZFVFG-QGZVFWFLSA-N 461.543 4.308 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1Cl 12887946 SCEKGASMHKGKCN-AWEZNQCLSA-N 499.416 4.043 0 40 JIAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2Cl)cc1OC 13058513 WIYAWCKTMMWOAK-UHFFFAOYSA-N 478.929 4.227 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)C1=O 13118127 XHMYKCKYULAVOM-MHZLTWQESA-N 470.529 4.043 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505715 MQDKFOPQMDUCKV-RUZDIDTESA-N 478.549 4.124 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@H](c2ccncc2)c2nnnn2CCc2ccccc2)CC1 13561830 SYWPXYIHXUSWSM-RUZDIDTESA-N 474.012 4.184 0 40 JIAB CCSc1nnc([C@H]2CCCN(CC(=O)Nc3ccc(C)cc3Br)C2)n1CC 13565131 HEIQPYGSNTXURL-HNNXBMFYSA-N 466.449 4.299 0 40 JIAB COc1ccccc1/C=C(/NC(=O)c1ccc(OC)c(OC)c1)C(=O)Nc1cccc(C(C)=O)c1 13615769 BMMGUIYPHKYJPK-PXLXIMEGSA-N 474.513 4.325 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 13673376 CFZPXKBSTVDCHC-UHFFFAOYSA-N 454.567 4.387 0 40 JIAB O=S(=O)(NCCc1cccc2cccnc12)c1cc(Br)ccc1Br 14899517 SRHQKBOTHNNSMX-UHFFFAOYSA-N 470.186 4.281 0 40 JIAB CCCCc1c(-c2ccccc2)n(-c2ccc(CC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15081569 KDHJIXNTNKMNBD-UHFFFAOYSA-N 455.562 4.248 0 40 JIAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 16043012 UCEGJTAQUBKYER-UGIARPQZSA-N 454.567 4.019 0 40 JIAB biogenic CNC(=O)c1c(N[C@@H](NC(=O)c2ccccc2)C(=O)c2cccs2)sc2c1CCCC2 16735366 KMWBKDNIJSLTRD-HXUWFJFHSA-N 453.589 4.099 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCc1ccccc1 16752614 NICPOGCDALHVJX-RUZDIDTESA-N 471.509 4.308 0 40 JIAB CCCC(CCC)C(=O)N1CCN(C(=O)c2cn(C(C)C)cc3c(=O)n(-c4ccccc4)nc2-3)CC1 16839034 KDTPRAODVMCYMZ-UHFFFAOYSA-N 491.636 4.221 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)o2)c(C)n1-c1nccs1 17659059 NRCNBZKBUNXMJQ-GOSISDBHSA-N 454.533 4.421 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010319 PZKJHCVYUSYDSK-HXUWFJFHSA-N 482.602 4.081 0 40 JIAB C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20466980 SCYZIBDZTXGDRU-DQZWIMGWSA-N 477.649 4.298 0 40 JIAB biogenic,in-vitro O=C(CS[C@H]1CCc2ccccc2NC1=O)NCCC1CCN(Cc2ccccc2)CC1 20717279 RMESYAKFPDSIRC-DEOSSOPVSA-N 451.636 4.092 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1 20981724 CEIKABKCNXFOMW-UHFFFAOYSA-N 483.981 4.054 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)c2ccco2)s1)Nc1ccnn1Cc1ccccc1Cl 23576701 BEOPBXPKEJXYPI-UHFFFAOYSA-N 484.921 4.287 0 40 JIAB O=C(N[C@@H](CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1)c1ccccc1 23935947 OITJQWIZMHVRSF-QFIPXVFZSA-N 482.506 4.310 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N[C@H](CN1CCOCC1)c1ccccc1 23989380 ALKVHZGTKHBQGS-HHHXNRCGSA-N 496.611 4.410 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NC(=O)c1ccc[nH]1 24843613 MCDWZIPKDMVBBU-BQYQJAHWSA-N 495.750 4.041 0 40 JIAB O=C(c1cc(-n2cnnn2)ccc1Cl)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 31807631 AHOAQOKIIIKWLU-UHFFFAOYSA-N 494.933 4.141 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccc(F)cc3F)[C@H]2C1 32640916 SFSTYFQBAMWXHB-WBVHZDCISA-N 491.354 4.141 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1 32675819 UNDRUUXSYAVJJD-UHFFFAOYSA-N 460.511 4.299 0 40 JIAB COc1ccc(CN(C)C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)cc1OC 32856062 FUIBGQSJDWBUNP-GOSISDBHSA-N 454.470 4.184 0 40 JIAB C[C@H](NC(=O)CSc1nc2ncccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2ccccc2c1 32927131 LLRQJLRDOOHTRU-UWJYYQICSA-N 474.586 4.093 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C(F)(F)F)cc3)C2=O)cc1 33778371 CCULDQZVCTYRCA-SFQUDFHCSA-N 450.438 4.180 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 33827524 PHLSBOHMJKEABJ-PAHOUZJPSA-N 452.485 4.388 0 40 JIAB COc1ccccc1NC(=O)COc1ccccc1/C=C1\C(=O)N(c2ccccc2)C(=O)N=C1O 35087144 SWQGREVOIQBNMX-CYVLTUHYSA-N 471.469 4.219 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OC(C)C 35123968 BBOCSLFGXKCHJO-BOPFTXTBSA-N 497.411 4.294 0 40 JIAB CC(C)N(C(=O)CN1CCN([C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)C(C)C 36395254 RWNNJQZWDIIUOT-QGZVFWFLSA-N 467.536 4.079 0 40 JIAB O=C(CSC(c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 36723031 IJQANXNLQDCEOM-UHFFFAOYSA-N 482.627 4.169 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl 39986520 ZXLBLTLHGLGFHM-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCc1nn(-c2ccccc2)c2c1CCC2 40155978 KIXKZOQXNHFAPN-HXUWFJFHSA-N 492.645 4.163 0 40 JIAB CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C 44803384 CYYPGESLIMCZCL-QGZVFWFLSA-N 463.603 4.028 0 40 JIAB COc1ccccc1N1CCN(C(=O)COc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2)CC1 49007008 SPYLGBIOVNWYBQ-UHFFFAOYSA-N 486.494 4.207 0 40 JIAB COc1ccccc1NC(=O)c1c(NC(=O)CNCc2ccccn2)sc2c1CCCC2 57311665 PWOFHKQXGPEERN-UHFFFAOYSA-N 450.564 4.011 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429058 DVAAJLMZURRORQ-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(CN2CCSCC2)cc1 58178685 INRJQGAXOJQHEH-UHFFFAOYSA-N 465.541 4.355 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 64165590 NQBXAZUVKPFFEI-AKQVGLANSA-N 471.985 4.476 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4ccncc4)n3CC(F)(F)F)ccc21 65562857 NTEOXPPKPIMHHC-CYBMUJFWSA-N 475.496 4.175 0 40 JIAB Cn1cc(-c2ccc3c(c2)OCCO3)c(C(=O)NCc2ccc(OCc3ccccc3)cc2)n1 66089140 FIFTUKZKCOTPLW-UHFFFAOYSA-N 455.514 4.367 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3c(C)c(O)ccc23)c1 89969586 HZKGTKICFWFLQI-UHFFFAOYSA-N 493.537 4.379 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 102761764 DUSXTIOBMSQWOZ-UBFVSLLYSA-N 476.504 4.280 0 40 JIAB CS(=O)(=O)c1ccc2nc(N/C=C3/C(=O)N(c4ccccc4F)C(=O)c4ccccc43)sc2c1 102943242 SQWZGBNGCGZQAG-GHRIWEEISA-N 493.541 4.479 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 108183600 WFQFQOUZQXPSRQ-VIFPVBQESA-N 485.709 4.427 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O)N1CCCCC1 205796948 SHRWZERVFWTSRE-OQKWZONESA-N 466.559 4.193 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N(C)c1ccc(F)cc1 222788216 QSTOTLUMFUGPQP-UHFFFAOYSA-N 468.550 4.317 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222819498 FCKGNJLNVDHNMO-QGZVFWFLSA-N 458.986 4.376 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 222870347 NOGWWJMBDMXSGY-HHHXNRCGSA-N 490.600 4.249 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)CC2)cc1 222964189 KQSLQUYBKASSCB-FQEVSTJZSA-N 454.636 4.293 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223585720 DDSWLHPGBFSJAL-FQEVSTJZSA-N 457.574 4.442 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccc(F)cc2)cc1 223594173 OQNSLPMNYMSQPS-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1C 224744078 OLIZOCIRQWPXSY-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB COc1ccc(C(=O)NCCC2=CCCCC2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777011 XOIJXNYZHGPFBV-UHFFFAOYSA-N 456.608 4.445 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 225108157 KAWVHYNBPXMIEG-QGZVFWFLSA-N 456.539 4.292 0 40 JIAB C[C@H](CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1 225138818 IIKIIUWMPSFNDZ-LLVKDONJSA-N 471.391 4.179 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 225188994 MVAAGEQDPRSYBR-JOCHJYFZSA-N 456.558 4.469 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cccc(Cl)c1 225570494 DYHKZAIAKOPJRE-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225982484 GNVCOJPIBGNFKU-UHFFFAOYSA-N 494.709 4.492 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)c1 248126885 HYEFXUCUMRPYIG-CWTOASCOSA-N 494.547 4.098 0 40 JIAB c1ccc(CN2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 257199610 AACKYYNJYZANMO-LITSAYRRSA-N 472.633 4.211 0 40 JIAB CC(C)[C@H]1C[C@@H]2CN(CC(=O)N3CC(=O)Nc4ccccc43)CC[C@@H]2O[C@@H]1c1ccc(F)cc1 257218282 DCNOOBACNPJITO-IEGIPNOESA-N 465.569 4.235 0 40 JIAB O=C1O[C@@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)CN1Cc1ccccc1 257239209 HOJUQFBXPGZJRM-XMMPIXPASA-N 454.954 4.012 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3[nH]ncc13)C2 257246148 ISTLTNUDDRFUHT-PMACEKPBSA-N 457.534 4.459 0 40 JIAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3cnccc23)C1 257333096 YACYHRZIQVCFQN-LJQANCHMSA-N 465.981 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCC2=CCCCC2)cc1C 408533090 PQEYSULXIFWBCM-UHFFFAOYSA-N 470.635 4.244 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1C 408543289 CQBXTLUAELVQJJ-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)cc1Cl 408551924 JTETUKJGUXMWCH-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCc1ccncc1 408602243 ILLLBUHXILVXES-UHFFFAOYSA-N 499.898 4.250 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(OC)c1 409219358 LTIQJLNEIRBHDW-GIJQJNRQSA-N 462.321 4.386 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Br)cc1 409244721 HXBRWOTWRCJHEP-UHFFFAOYSA-N 473.392 4.499 0 40 JIAB O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 509730553 SZNHQLYPXYVANQ-FQEVSTJZSA-N 479.389 4.361 0 40 JIAB O=C(CSCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 535262040 MXIPDSYBDQFBIT-FGZHOGPDSA-N 488.617 4.200 0 40 JIAB Cc1ccn(CCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)n1 585272482 JEHJBKYCZLEJFP-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB CN1CCCCCCCN(C(=O)c2ccnn2C)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584614 QDQQVKRFKRUDEB-QPPBQGQZSA-N 452.599 4.289 0 40 JIAB CSc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2C)c1 687361 MYRWGOHIAZVEAE-HNNXBMFYSA-N 455.609 4.067 0 40 JIAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931896 UIVACMQHNBVODG-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1cccc(/N=c2\oc3c(Br)cc(Br)cc3cc2C(N)=O)c1 984944 DJTZKNUEZFEIHS-FXBPSFAMSA-N 452.102 4.298 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 1263978 MYHBIKWRUJGONG-UHFFFAOYSA-N 464.616 4.146 0 40 JIAB Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3C(F)(F)F)nc1n2CC(=O)O 1331108 PFQKFJXLIBVIEF-UHFFFAOYSA-N 475.452 4.122 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(OC)cc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 1440459 GVJZVOLTATVZSN-RPWUZVMVSA-N 475.497 4.194 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 1464497 GEIKDPATVKEHLU-SVMVAKDDSA-N 450.457 4.097 0 40 JIAB CC(=O)Oc1cc2c(cc1OC(C)=O)C1(C)CCC2(C)c2cc(OC(C)=O)c(OC(C)=O)cc21 1617881 WWZMNWPBSWGKRZ-UHFFFAOYSA-N 466.486 4.107 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc(F)ccc32)cc1 2688319 NPFINSQDJCMFQW-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)ccc2C)cc1Cl 3266989 MCOHIZLPWZXHMH-UHFFFAOYSA-N 452.960 4.093 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nnc2-c2cccc(C)c2)cc1 3296153 UGEUHTICPBGDSS-UHFFFAOYSA-N 488.569 4.389 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)Cc3ccc(Cl)cc3Cl)[nH]c(=O)c2c1C 3306355 XWTHOQYACKKWIP-UHFFFAOYSA-N 455.319 4.062 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C2=O)cc1 4110955 HNJRRLPWIAKGJM-HBMCJLEFSA-N 466.877 4.161 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1 4121778 WIEZYYNLYINXLJ-UHFFFAOYSA-N 468.623 4.049 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 5942101 NEWDRBLABHJVMA-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB COc1cccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)c1 8607686 SQLFIYPXKVSPRJ-UHFFFAOYSA-N 489.553 4.253 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCC[C@@H]1c1nc2ccccc2s1 8745017 VHBDSXVCUIOKHS-NCQICXCDSA-N 491.038 4.191 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 8831665 YJWSMGCEQMCWPS-JLHYYAGUSA-N 450.608 4.005 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)c1 8832773 JBJDMQJPDOACMD-UHFFFAOYSA-N 480.619 4.009 0 40 JIAB CCOC(=O)C[C@@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccccc1Cl 8869864 YETSFNAMGSRZAE-GRDNDAEWSA-N 463.880 4.362 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccccc1C(=O)NC1CC1 8893254 NDGDFSCYOHWSPJ-UHFFFAOYSA-N 497.024 4.144 0 40 JIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 8896966 BOUFOTVZEKCNSQ-UHFFFAOYSA-N 482.650 4.153 0 40 JIAB COc1ccc(C2=NN(C(C)=O)[C@]3(SC(c4ccccc4)=NN3c3ccccc3)N2C)cc1 8955734 FKQQJFLHLFCIMY-RUZDIDTESA-N 457.559 4.377 0 40 JIAB CCOc1ccc(CCNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)cc1OCC 9004817 PJUOGIVWVCMVII-UHFFFAOYSA-N 477.586 4.281 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)cc1C 9116496 TZSRCRJVJLBOPI-UHFFFAOYSA-N 453.498 4.213 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1N1CCCC1 9220089 ACIILPKCRHUOBF-UHFFFAOYSA-N 465.575 4.277 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9238042 AAFCGFHJFZCZFV-NHCUHLMSSA-N 461.522 4.491 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)c1 9518983 UEXFFTVQNCFCND-KRWDZBQOSA-N 463.969 4.003 0 40 JIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)COc2ccccc2F)c2cccs2)ccc1F 9569350 TULWJGNIZJYFDC-HXUWFJFHSA-N 451.516 4.045 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2)cc1 9579526 JAUJLZQVQIEEPA-RBUKOAKNSA-N 499.658 4.112 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 9601273 OGRLIFVGIZPIRB-SFHVURJKSA-N 451.596 4.445 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CCN(c2ccccc2)CC1 9606633 ZQEHVYNWQOKKCS-AUSIDOKSSA-N 495.624 4.093 0 40 JIAB COc1ccc(S(=O)(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 9610662 XMCGSLYSEXYRAL-UHFFFAOYSA-N 474.126 4.159 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C 9666540 WOILBMOLPDTJMK-UHFFFAOYSA-N 472.519 4.436 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)ccc32)cc1 9752961 ZYODSMHLYQEDRO-HHHXNRCGSA-N 489.572 4.038 0 40 JIAB Fc1cccc(-n2c(SCc3cc4c(cc3Br)OCO4)nnc2N2CCOCC2)c1 9783828 NAAVXYLCJWERMS-UHFFFAOYSA-N 493.358 4.027 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1OC 9855687 WVBBDYYIGFVISF-UHFFFAOYSA-N 456.498 4.197 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCCC1=CCCCC1 9883094 SSGWEDNOJHPMIZ-NTCAYCPXSA-N 494.613 4.001 0 40 JIAB O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)COc2ccc3ccccc3c2)CC1 9933432 DSECNMKXRKHTJV-UHFFFAOYSA-N 454.526 4.122 0 40 JIAB NC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Cl)cc1 10213502 OJHOJAXLSSZXND-OAQYLSRUSA-N 451.910 4.288 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1 10215027 DUNQZOAOFJBCFN-VWLOTQADSA-N 463.559 4.066 0 40 JIAB CSc1cccc2sc(N3CCN(C(=O)CCCS(=O)(=O)Cc4ccccc4)CC3)nc12 10689631 RJKVEROAPXPJRB-UHFFFAOYSA-N 489.688 4.062 0 40 JIAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)CNC(=O)c2ccc(C)cc2)cs1 11508858 WPWMABBSAANGQA-UHFFFAOYSA-N 451.548 4.226 0 40 JIAB CNC(=O)C1CCN(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)CC1 12333756 FQDZIYYHBVLSQD-UHFFFAOYSA-N 458.046 4.095 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(O)nc([C@H]4CCCN(C(=O)Cc5cccs5)C4)nc32)cc1 12467547 KAYOJMJJHITQFX-SFHVURJKSA-N 490.633 4.283 0 40 JIAB COc1cccc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)c1 12694012 KQQYMODOGDCYBW-FQEVSTJZSA-N 480.542 4.309 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3OC)C2=O)cc1 12864485 WAYXGENWNRRNBU-SVEHJYQDSA-N 495.579 4.113 0 40 JIAB biogenic O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12915219 LXSKLHDZRYSAGU-HSZRJFAPSA-N 476.042 4.082 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 12975718 QIVJYWIYZQBOGM-IBGZPJMESA-N 475.376 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1SC[C@@H]1CCCO1 13120070 ZPEDHOWAHPYYQM-SFHVURJKSA-N 490.647 4.393 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13494497 ZLPYMQPVJBAOFT-LEWJYISDSA-N 452.603 4.019 0 40 JIAB COc1cccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)c1OC 13503829 UDOWHUIYBDTTPT-DEOSSOPVSA-N 480.588 4.246 0 40 JIAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506052 XQUQADQIDHOGLB-DEOSSOPVSA-N 495.601 4.221 0 40 JIAB CCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)c1C 13525514 HWBCZSLZYUILKP-ROUUACIJSA-N 474.623 4.221 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1O 14269527 JRERGRUMEAXIFO-UHFFFAOYSA-N 460.147 4.053 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 14792654 MJBUXYHVYBAILJ-HXUWFJFHSA-N 491.613 4.217 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1 15787086 RSZLWQAJSRHOOS-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1C(F)(F)F 16429014 GKXNXPLORZJSLC-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB CCS(=O)(=O)N1CCc2ccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)cc2C1 17316644 PREAGQRJEAOIIP-UHFFFAOYSA-N 459.955 4.264 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCc1cc(=O)n2cc(Cl)ccc2n1 19309195 VNYABQYZKKLJNT-UHFFFAOYSA-N 457.317 4.220 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19861072 LOSMRJRWSNKNGJ-GOSISDBHSA-N 450.988 4.308 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)Oc3ccccc32)cc1 19931635 KBFYBAZFMRFQSG-RDGATRHJSA-N 462.571 4.145 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1C 20008680 JPQSMJGZRSEMAA-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 20482845 MZXKYVJJINJSPQ-HHHXNRCGSA-N 489.641 4.001 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231927 BWXRYVPWGQSTKP-FQEVSTJZSA-N 482.602 4.226 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1 22271766 RZCRDGOBPFUDLS-XMMPIXPASA-N 458.624 4.204 0 40 JIAB C[C@@H](NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1Cl 22358278 NTCJQTGBOQUKAC-MRXNPFEDSA-N 456.999 4.085 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1OC 22530505 KOXRHICCYYPVMJ-UHFFFAOYSA-N 488.993 4.439 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)OCc1ccc(C(=O)N2CCCC2)cc1 23023745 LFXBXMAVHSAVJF-UHFFFAOYSA-N 496.560 4.148 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)NCCCn2ccnc2)c1 23238710 RKEQMTAHWUPJSV-UHFFFAOYSA-N 454.596 4.110 0 40 JIAB COc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12 24923871 IRZUKSTWUICLED-IBGZPJMESA-N 469.588 4.307 0 40 JIAB CCCCOc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27663537 WLLNMALEFFJMAR-KRWDZBQOSA-N 453.963 4.488 0 40 JIAB COc1ccccc1NCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1 28047405 QECUQJITMLSXDM-UHFFFAOYSA-N 452.565 4.075 0 40 JIAB CCn1ncc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)c(Br)c1=O 28629638 BJMCCGFOCOYMQX-UHFFFAOYSA-N 454.353 4.425 0 40 JIAB CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@@H](C)[C@@H]3[C@H]2O)CC1 30883933 JOLQLCYXIPZISR-PNOUPAOHSA-N 484.681 4.268 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2noc(-c3ccc(OCC(=O)NCCN4CCc5ccccc5C4)cc3)n2)cc1 32579070 OXBJIDRGMGOABG-UHFFFAOYSA-N 468.557 4.265 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640930 SRRJWIAFXMZBAY-HKUYNNGSSA-N 483.428 4.480 0 40 JIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1 32768687 MNVYIJBFKIDNIC-UXHICEINSA-N 477.634 4.446 0 40 JIAB O=C(NCc1ncc(-c2ccccc2)o1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 32912011 BSQMXSKDTKJSAR-UHFFFAOYSA-N 451.479 4.212 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 33068017 ZNEWNCJGWUMEIZ-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(-c3ccccc3)cn(C)c2c1=O 33273882 AVYBDPWDQVASNR-UHFFFAOYSA-N 490.585 4.329 0 40 JIAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 33937267 BPUVHDYMFIXGEP-VWNXMTODSA-N 464.614 4.288 0 40 JIAB CCCCN(C(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl)c1ccccc1 34675292 SATGKPIPGRCZBU-UHFFFAOYSA-N 464.031 4.113 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccc(F)c3)cc2c1 35313469 XROACRNRHNKTQW-SANMLTNESA-N 488.515 4.481 0 40 JIAB CCOC(=O)c1ccc([C@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)OCC)cc1 37263069 QXRSPEKZNVFZJE-MLNNCEHLSA-N 473.953 4.056 0 40 JIAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1 40397176 ZRFZPUIIHLHQPQ-UHFFFAOYSA-N 477.883 4.034 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(NC(C)=O)cc3)c2c1=O 48987142 UDNMEUJUFHSWOO-UHFFFAOYSA-N 457.534 4.262 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)ccc1F 67218766 GZGXBUYMPXKFIS-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB Cc1cc(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2C)ccc1Br 67323594 QANSLKTXZIGYAV-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 101206603 DUSXTIOBMSQWOZ-SDHOMARFSA-N 476.504 4.280 0 40 JIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(O)c(I)c3)N21 222666843 NJDIKYDMZPFVHQ-CSMYWGQOSA-N 451.333 4.371 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1 223762383 WIUIHUOOACHXQE-HHHXNRCGSA-N 474.601 4.467 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 223786878 GXWULGIYRYMBKN-UHFFFAOYSA-N 497.032 4.340 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224117326 WRFAHZFXZJATAE-FQEVSTJZSA-N 466.550 4.238 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2cccc(C)c2)S1(=O)=O 224569707 HCSMAJZDKDBGIE-UHFFFAOYSA-N 462.571 4.119 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 224971862 QYSOJTCFEYAPND-KRWDZBQOSA-N 450.004 4.432 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1Cl 225170631 ONNMLOOYYRXYFB-AWEZNQCLSA-N 482.027 4.399 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1 225469674 UTBORAQCPWDKBM-GFCCVEGCSA-N 458.183 4.462 0 40 JIAB COc1cc(S(=O)(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)c(OC)cc1Cl 231426041 PJCGXIQXARNESI-UHFFFAOYSA-N 465.786 4.175 0 40 JIAB CN1CCN(C(=O)N[C@H](CCN2[C@H]3CC[C@H]2CC(c2noc(C4CCC4)n2)C3)c2ccccc2)CC1 244955846 GCFCFNLWQUFQKW-CCDWMCETSA-N 492.668 4.136 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccc(F)cc2)O3)cc1 257236236 HBHUSWUEZLBFSC-GDLZYMKVSA-N 491.559 4.469 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OCc2ccc(F)cc2)cc1 257321030 VZUIWRZVSMBWRE-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)c1 408635776 BHPPPVOEVQKNJX-UHFFFAOYSA-N 468.575 4.280 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408640961 BTJUUGKUEAIGHY-ARABVLLXSA-N 483.351 4.429 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 408685942 QNBZSJMFMCDIIK-SFHVURJKSA-N 450.926 4.134 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)cc1F 408693618 BAXVTOIPHWREJH-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 408695322 RSNUDLHRHWBANX-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 408701848 HANOPNKABORAFA-UHFFFAOYSA-N 458.580 4.379 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cccc(C)c2)N[C@H]1c1ccc(OC)cc1OC 408993222 VTVVIIKXRSHMBD-QHCPKHFHSA-N 483.590 4.222 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl 409019256 YMGPVZCRNHCGIB-YQNUULROSA-N 457.914 4.057 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c2=O)=N1 409039100 WGMVYDGABZBLLA-DLBLZJNESA-N 488.540 4.197 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(Br)cc1O 409225836 LZHUYYYYLLLTLG-FRKPEAEDSA-N 497.754 4.492 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409334189 UWJDSPSQCKGNPZ-UHFFFAOYSA-N 455.559 4.023 0 40 JIAB Cc1nc(C)c(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)s1 643561436 LQRQRIHXCHSIBU-RUZDIDTESA-N 455.624 4.246 0 40 JIAB CN1CCCCN(S(=O)(=O)c2cccc(F)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562570 RBNVWYAPXSHTFL-QHCPKHFHSA-N 496.604 4.373 0 40 JIAB CCN1CCCCN(C(=O)CCCn2cccn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582708 IVTFCSPMVUOGTF-QFIPXVFZSA-N 454.615 4.242 0 40 JIAB Cc1c(CN2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2C(=O)NCCc2ccccc2)[nH]c2ccc(F)cc12 1848357544 ZHFIORQSNHFJBS-FQLPYIGMSA-N 489.566 4.442 0 40 JIAB O=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)Nc1ccc2c(c1)OCCO2 896225 OSVWQSQJNXSEDG-UHFFFAOYSA-N 454.508 4.394 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 914541 QUTSLQWGSOIOOA-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CCCC2 939148 KCTJBQHXSBWZDO-SFHVURJKSA-N 468.575 4.453 0 40 JIAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1OC(=O)c1ccccc1 956325 NJCXASGTGHAMJX-DEOSSOPVSA-N 488.565 4.451 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)CC(=O)Nc1ccccc1OC 977040 AWUNIVIMHKUTBC-UHFFFAOYSA-N 474.970 4.229 0 40 JIAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 1015003 RFKHEWTYPHUSNS-UHFFFAOYSA-N 461.798 4.460 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)cc1OC 1406837 SHELZVITBQVTLL-RISWYLRJSA-N 484.577 4.237 0 40 JIAB CCOC(=O)c1ccc(NC2=C(Br)[C@@](C)(C(=O)OCC)N(c3ccccc3)C2=O)cc1 2342760 ZDQZYGJJMCPHNQ-QHCPKHFHSA-N 487.350 4.250 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)NCC(F)(F)F)nc2sc(C)c(C)c2c1=O 2624058 CLEIQYUATIVTGP-UHFFFAOYSA-N 471.526 4.152 0 40 JIAB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 2639240 JZYXSJTYMNDPQX-UHFFFAOYSA-N 497.507 4.487 0 40 JIAB O=C(CSc1nc(-c2ccc(Br)cc2)n[nH]1)NCCc1ccc(Cl)cc1 2644411 PWSLVCIKWBPLTM-UHFFFAOYSA-N 451.777 4.339 0 40 JIAB Cc1cc(C(=O)COC(=O)/C=C/c2cccs2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 2657201 JMEZVUUSSVJYCN-OUKQBFOZSA-N 475.570 4.393 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1ncnc3sc4c(c13)CCCC4)CC2 2890762 NGRZHQPQVGDZNZ-UHFFFAOYSA-N 455.605 4.264 0 40 JIAB CC(C)OCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 2973627 LAJMVGJGAFFAOU-UHFFFAOYSA-N 490.423 4.415 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cccc4ccccc34)n2N)c1 3445002 MINNUZDDHPBIQR-UHFFFAOYSA-N 467.620 4.135 0 40 JIAB CC(=O)c1sc2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)[nH]c(=O)c2c1C 3533915 QKMGWESBPHZGCV-ZDUSSCGKSA-N 487.632 4.287 0 40 JIAB CCOc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2ccc(F)cc2)cc1 3632727 TUQVKCZAGDHNAG-UHFFFAOYSA-N 495.536 4.059 0 40 JIAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 4325737 NQPPPVRLHXBNOG-GVAUOCQISA-N 474.513 4.241 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccc(C)cc4n23)nc1C 6089523 PBIHHCMMJLBYOX-UHFFFAOYSA-N 455.565 4.172 0 40 JIAB COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3c(OC)cccc3OC)n2)cc1 6878638 SDFBCJYUJJDHBR-UHFFFAOYSA-N 455.580 4.434 0 40 JIAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12 8455159 UFDHGFTWQFLHRQ-FFNYHRPESA-N 490.968 4.188 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 9034007 NNBZEFMXIKRNCV-RXFWQSSRSA-N 488.496 4.295 0 40 JIAB biogenic CCOc1ccc(-c2nc(CN(CC)CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1OC 9124896 FBPDNGPJKSCMSO-UHFFFAOYSA-N 483.590 4.449 0 40 JIAB Cc1cc(C)c2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1 9151935 PVXSOTBYHOILEU-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)Nc1ccccc1F 9228305 XIJBPMIHYCKWQP-UHFFFAOYSA-N 459.477 4.163 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Br)c2)cc1 9237751 AQLJLTLFNSILJW-RTBURBONSA-N 488.411 4.318 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9238611 DHGNVWSYIUZBKK-MOPGFXCFSA-N 459.959 4.045 0 40 JIAB Cc1cc(-c2ccccc2)nc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1 9257131 PJKUVUMERHIJSV-SFHVURJKSA-N 459.575 4.369 0 40 JIAB CCOc1ccccc1-n1nnnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9283415 QTOVXJYBFGMHOM-UHFFFAOYSA-N 462.560 4.318 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OC(=O)c3ccccc3)cc2)n2ncnc2N1 9368930 DSVVOXJBBJIZOF-HSZRJFAPSA-N 451.486 4.425 0 40 JIAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)c4ccc(Cl)cc4)nn23)cc1 9578549 OKUPLIFDSFUVEC-UHFFFAOYSA-N 465.966 4.034 0 40 JIAB C[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 9609766 CIMAHCGKZNVZLY-KXBFYZLASA-N 470.620 4.052 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c1 9663560 DIBFRIQYRBSBHX-KRWDZBQOSA-N 483.619 4.421 0 40 JIAB COc1ccc(CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 9738480 WMYWSWGQLLCCEM-UHFFFAOYSA-N 450.560 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccs2)cc1 9741905 HRABYFVEIZVCHR-IBGZPJMESA-N 456.010 4.203 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc(Cl)c2)c1 10131235 TTZRSRMIFXPIOM-YADHBBJMSA-N 495.915 4.431 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1 10218606 IAJWEFSGQYXGFK-UHFFFAOYSA-N 476.483 4.254 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(OC)c1 11548975 PUPQCGVOOQIMRN-HSZRJFAPSA-N 486.634 4.085 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccc(C)cc3)on2)cc(OC)c1OC 11917508 FQEZZYMUDREBGD-FQEVSTJZSA-N 466.534 4.497 0 40 JIAB CCn1c(CCC(=O)N(C)Cc2ccc(Cl)cc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 12603724 UWAHIGOKKILAIE-UHFFFAOYSA-N 497.448 4.205 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)N2CCCC2)cc1 12643064 FXFOUSNCHSDVHA-QFIPXVFZSA-N 486.041 4.283 0 40 JIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)C1=O 12680262 ULYNBNLEAQCVBJ-QFQXNSOFSA-N 469.557 4.243 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)Nc2ccccc2)cc1 12892942 CMTXHUMOJVGJQI-MHZLTWQESA-N 489.572 4.398 0 40 JIAB biogenic O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12906102 QIDBXGUDBYAAJE-UHFFFAOYSA-N 455.407 4.143 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12906491 VIIHIDQCFIBCMH-INIZCTEOSA-N 473.591 4.445 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1Cc1ccccc1 12998360 ZRUQFBZKBZGSQJ-UHFFFAOYSA-N 458.967 4.442 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13031035 RDEDZWIAJWMFNM-RUZDIDTESA-N 490.995 4.417 0 40 JIAB C[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 13084549 LNSJAZRZPVZHJP-ZILOHOTNSA-N 476.664 4.112 0 40 JIAB COc1ccc(CN(C)c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1OC 13139895 DSMBYOCUMKOKHK-UHFFFAOYSA-N 464.547 4.084 0 40 JIAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13498918 LWQXWMWDEPZIHI-RUZDIDTESA-N 494.640 4.227 0 40 JIAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500906 GCBBGQFRTJAXFH-XZOQPEGZSA-N 476.581 4.139 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(C[C@H]2CCCO2)C(=O)Cc2cccs2)cc1 13505934 JBTMEQPWSZLPAH-BVAGGSTKSA-N 478.614 4.365 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506114 XIWYDGBQGXKVNB-QHCPKHFHSA-N 481.643 4.368 0 40 JIAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506848 VFVCDRXSGCABQG-SANMLTNESA-N 487.556 4.045 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 13631800 RTHNPRULULEWOI-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB COc1ccc(OC)c(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)c1 13635788 LAOSSWZADHKDGF-UHFFFAOYSA-N 482.338 4.440 0 40 JIAB Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)CCCn3nnc4ccccc4c3=O)ccc12 13681793 IPSNGYROXJKSSD-UHFFFAOYSA-N 466.497 4.496 0 40 JIAB biogenic CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5cccc(C)c5)nn4c3=O)o2)cc1 13757405 RPRQQKQJUJOKRV-STZFKDTASA-N 457.511 4.111 0 40 JIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 15860611 STZJUHXGYZTZGA-UHFFFAOYSA-N 476.533 4.184 0 40 JIAB COc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(OC)c(OC)cc2NC(=O)Cc2cccs2)cc1 17102672 YDKHBVRLJSXRME-HNNXBMFYSA-N 498.557 4.139 0 40 JIAB O=C(Nc1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 17303725 UOXJSVWGPGMSLI-UHFFFAOYSA-N 486.903 4.275 0 40 JIAB COc1cc(C2SCCS2)ccc1OC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 18699040 WMSGOMIUGGZZOR-UHFFFAOYSA-N 474.025 4.053 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 19234237 JAFBBTVKEUTWMO-UHFFFAOYSA-N 466.557 4.040 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 19856807 KSXHCELFHDEYIT-UHFFFAOYSA-N 483.565 4.190 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 20019837 GDQMCXQFRPEIPX-GOSISDBHSA-N 484.574 4.069 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(OCC)cc23)C1 20380949 FVHLIKYHHMHPFL-GOSISDBHSA-N 468.575 4.246 0 40 JIAB COc1cc(-n2ccc3c(nnc4c(-c5cccc(Cl)c5)c(C)nn43)c2=O)cc(OC)c1OC 20731741 IGQQDDAGSRQBBT-UHFFFAOYSA-N 477.908 4.083 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCCc2ccccc2)cc1 22232994 QOTFCGSCNZPHQY-UHFFFAOYSA-N 472.994 4.044 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)C1CCCCC1 22851562 JTMPJHAUIOGZOI-HSZRJFAPSA-N 453.558 4.114 0 40 JIAB CCCc1noc([C@@H](C)Sc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC)n1 27779831 WATLRFUHDSPFAF-CQSZACIVSA-N 451.618 4.276 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc3ccccc3)c1)O[C@@H](C)C2 29129395 ZRISLTHWVWJGEV-SFHVURJKSA-N 480.586 4.448 0 40 JIAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc4noc(-c5ccccc5)c4c3)CC2)c1 30107296 RVJOMAJBNJUATP-UHFFFAOYSA-N 457.530 4.470 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccccc1F)N2c1ccc(Br)cc1F 32641128 NXJZPKABVWILJH-DOTOQJQBSA-N 473.364 4.002 0 40 JIAB COc1cc(C(=O)N(Cc2ccccc2)c2cccc(C)c2)ccc1OCC(=O)N1CCOCC1 32676085 SGKVBPSQRSNLJM-UHFFFAOYSA-N 474.557 4.088 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 33320885 LMXLSMFITFSFMJ-DHIUTWEWSA-N 455.558 4.301 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C2=O)o1 35177640 OJDOYKYYIUTUIG-YBFXNURJSA-N 496.903 4.400 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)o1 35201250 KFJXOUQCANFJKC-YBEGLDIGSA-N 476.363 4.318 0 40 JIAB O=C(CN1CCCCC1)Nc1c(Br)cc(Br)cc1Br 35323538 VKNBDBTZGZTHQO-UHFFFAOYSA-N 454.988 4.399 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)NCc3ccc(C(F)(F)F)cc3)nnc12 38486434 VOPOVCZJCKLNKT-UHFFFAOYSA-N 477.512 4.174 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 38757327 NZRQWZKXSMDCKY-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cc(F)ccc1OC 39986337 MEHSMEJJUTUGLR-UHFFFAOYSA-N 468.856 4.156 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1cccc2ncccc12 40049315 UTQWOQKBDNRKFD-QGZVFWFLSA-N 479.492 4.215 0 40 JIAB CC(C)N1CC[C@H](CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)C1 58175580 PUXCGMNRXGRGPF-LJQANCHMSA-N 451.640 4.333 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@]23C(=O)Nc2ccccc23)cc1 61997749 PICJIFBNVOJSFY-DARZMLDPSA-N 477.564 4.318 0 40 JIAB biogenic COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 67218746 NHXIHDBSPHGWDE-UHFFFAOYSA-N 491.903 4.101 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F 67689485 UXLJSUBQXYSTBF-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102626641 XPFXXOCOQOOJPQ-LGBHXNNWSA-N 495.361 4.200 0 40 JIAB CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C1=O 102646815 ZOWFYCUQIGXTKQ-HGLCDXEZSA-N 451.350 4.159 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102730640 JMFMTIDPAFEIIF-FDFHNCONSA-N 495.329 4.214 0 40 JIAB CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)c1 103423302 RGAIWGNHMDSCFT-LCRZVWJLSA-N 455.580 4.000 0 40 JIAB C[C@H](NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)[C@@H]1C[C@H]2CC[C@H]1C2 106520637 YRQLSGXDCVWWPF-IWFBPKFRSA-N 491.661 4.293 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 197745433 JNVVHJMELPQVMG-CMISJSSVSA-N 480.589 4.336 0 40 JIAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)OCCO2 222716943 GFIKQGVOLCUESJ-MRXNPFEDSA-N 459.384 4.310 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 223475963 MCOFUMBGHQXUIV-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 223781840 VVZUFVMDVXJVFU-OAQYLSRUSA-N 482.602 4.445 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCCCCC1 224327117 ONUFEPSCEYHJNT-UHFFFAOYSA-N 483.055 4.435 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)cc1C 224725108 ZZKBSSMUCRRYHK-GOSISDBHSA-N 461.400 4.387 0 40 JIAB COc1ccc(C(=O)N2CCC(C)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224794087 PYEBZGPNLHMHAD-UHFFFAOYSA-N 450.988 4.041 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1)c1ccc(OC)c(C)c1 225630928 FJVZDRXYRMXRFS-FQEVSTJZSA-N 462.637 4.391 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 225725257 YICWEIKTADPOMQ-XMSQKQJNSA-N 472.607 4.193 0 40 JIAB COc1ccc(NC(C)=O)c(NC(=O)CN2C[C@H]3CC[C@H](Cc4cccc(Cl)c4)[C@H]3C2)c1 257206601 BEDMMJRKPPZJMK-WOIUINJBSA-N 455.986 4.446 0 40 JIAB Cc1cccnc1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCCCC2)C1 257211751 CAGOIOVHQYRSAW-VWLOTQADSA-N 458.002 4.096 0 40 JIAB COc1ccccc1[C@H]1CN(C(C)=O)CCN1C(=O)c1cccc(OCc2cccc(F)c2)c1 257227311 FORSADJGIWTBQL-RUZDIDTESA-N 462.521 4.459 0 40 JIAB COc1cc(CN[C@@H]2CCC[C@H]3N(C)[C@@H](c4ccccc4)C[C@@]3(C)[C@H]2O)ccc1OCCN(C)C 257270844 MVWJDUMZROBZJS-UEKYOSKPSA-N 481.681 4.090 0 40 JIAB Cc1cccc(Cc2nc(N3CCc4ccccc4C3)ncc2C(=O)NS(=O)(=O)c2ccccc2)c1 257276062 NSFBGVBNUXTIGV-UHFFFAOYSA-N 498.608 4.057 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408606919 PJASVRHIAZHDIG-NSHDSACASA-N 450.866 4.063 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]12 408671316 ZCRPPIAEHJMBGM-IWMXFIMRSA-N 499.350 4.491 0 40 JIAB CC(=O)Oc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 408832542 RDNSHXYRKBOCEJ-QTTRZTASSA-N 496.563 4.383 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 409060492 WIOHNQABLHMRIO-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C1=O)OCO2 409104199 GNCUDZRFKCVALR-AWQFTUOYSA-N 454.504 4.106 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409124443 AGNBCANMXGGCCF-QZTJIDSGSA-N 451.596 4.067 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)s3)C2=O)cc1 409237146 JPQQBAPSLHHMHE-MDWZMJQESA-N 453.339 4.194 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409351352 TYYYRDCPKYTGAV-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1ccc(C(=O)O)cc1 575444505 NKRYGNSEBDKQOK-UHFFFAOYSA-N 469.526 4.457 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3scnc3C)CCO2)C1=O 643555710 DFQQMBNEYJLUKS-AREMUKBSSA-N 485.650 4.097 0 40 JIAB O=C1CN(C(=O)CN2CCCC2=O)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568647 YVTOKSFWRQWQMX-UHFFFAOYSA-N 485.968 4.085 0 40 JIAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCCN1C(=O)CN1CCCCC1 643583574 BUKGBNOMNLTIFE-QHCPKHFHSA-N 457.659 4.441 0 40 JIAB Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(sc2n1)CCCC3 719360 CLXILQKZBMDMHO-UHFFFAOYSA-N 479.631 4.407 0 40 JIAB Cc1cc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C 927200 XCWLMGMKEPYNPS-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)ccc1C 1059854 LXBFMLAOXCPSFP-UHFFFAOYSA-N 492.553 4.045 0 40 JIAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OCC)c(OC)c2)C1=O 2120731 JWHNNBOXJCXQLJ-HFZDXXHNSA-N 461.562 4.060 0 40 JIAB biogenic CCOC(=O)c1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@@H](C)C2 2212654 IBRGCPLKSGIWEZ-GFCCVEGCSA-N 492.619 4.202 0 40 JIAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2413863 AEKGVOXGALTOFV-GAJHUEQPSA-N 479.529 4.160 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)sc2c1 3479320 LDZSQNARKJICTP-UHFFFAOYSA-N 465.984 4.385 0 40 JIAB COc1ccc(OC)c([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)c1 3864991 BQWMOBKVLHTZQY-IBGZPJMESA-N 475.339 4.399 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)c1 8384067 SKRPDABLLXKAMA-LJQANCHMSA-N 475.497 4.275 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCC(=O)c1ccc2c(c1)CCCC2 8924986 QRCOQZBHRWOAES-UHFFFAOYSA-N 457.368 4.354 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccnn2C(C)C)nc2ccccc2c1=O 9112309 KPGGIQBMJKMYKR-UHFFFAOYSA-N 463.563 4.293 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@H](C)C3)cc21 9119285 PTEHPKJUFHTGKZ-IRXDYDNUSA-N 472.582 4.484 0 40 JIAB COc1cccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 9223703 AMXXWVZVJDDIDL-RPBOFIJWSA-N 466.541 4.380 0 40 JIAB CCOC(=O)C1=C(CSc2ncnc3sc(CC)cc23)NC(=O)N[C@@H]1c1ccccc1 9493632 GASOOAQMCALRKC-GOSISDBHSA-N 454.577 4.217 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)cc1 9631021 QWFBUMWUQLULKM-UIOOFZCWSA-N 498.583 4.493 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)Nc1ccccc1C(F)(F)F 9702761 UTSNGSKLFVHLJJ-UHFFFAOYSA-N 474.435 4.430 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 9780934 TWWDVRUJLTXPJD-BVAGGSTKSA-N 477.561 4.049 0 40 JIAB CCN(c1ccc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)cc1)S(C)(=O)=O 9818458 NJWXWJMVJXZVHI-UHFFFAOYSA-N 462.622 4.102 0 40 JIAB Cn1c(SCC(=O)Nc2nccs2)nnc1-c1ccc(NC(=O)/C=C/c2ccccc2)cc1 9891880 CDPFHZKRHIPYBR-KPKJPENVSA-N 476.587 4.321 0 40 JIAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 9956502 LJGXVHRRFZTVRF-UHFFFAOYSA-N 471.623 4.422 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccsc23)cc1 9971061 QRJOXCREBHCNSE-UHFFFAOYSA-N 479.587 4.409 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 10434126 NSAJAMHAPDLYJP-UHFFFAOYSA-N 460.596 4.445 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1c(F)cccc1Cl 11757710 IKYICHHPMNWNDL-UHFFFAOYSA-N 482.002 4.009 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)c1ccc(C)c(C)c1 12414894 QQQNOQOMXFCLSZ-UHFFFAOYSA-N 472.588 4.294 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cc(C)cc(C)c4)c3N)n2)cc1OC 12415433 IPEXMCDQSKTGMS-UHFFFAOYSA-N 494.577 4.177 0 40 JIAB CC[C@]1(c2ccc(Nc3c(-c4ccc(N(C)C)cc4)nc4cnccn34)cc2)CCC(=O)NC1=O 12419010 HQICPNRPVDHNQT-HHHXNRCGSA-N 468.561 4.290 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)NCc1ccc(C(=O)O)cc1 12508556 YJYSRFIOWVOHQN-UHFFFAOYSA-N 493.368 4.351 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2Br)cc1 12605729 ITUFRIIVWRKEMZ-UHFFFAOYSA-N 487.441 4.203 0 40 JIAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 12745787 UNPQNFNAQZFSDY-DEOSSOPVSA-N 453.970 4.203 0 40 JIAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N[C@@H](c1ccccc1)c1cccs1 12764154 OFJJYJFQJPABAJ-NRFANRHFSA-N 469.613 4.306 0 40 JIAB C[C@H]1CN(S(=O)(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)C[C@@H](C)O1 12916723 LQIFHPRIYYOCRS-KDURUIRLSA-N 489.041 4.038 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12926155 FISCOCJJGCUHLM-UHFFFAOYSA-N 499.892 4.447 0 40 JIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccc2c(c1)OCCO2 12942433 BFZAAHXXBRVAJX-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB C[C@H]1Sc2ccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2NC1=O 12948936 PHJWIDRBEOZALP-LLVKDONJSA-N 470.904 4.149 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1OC 13010085 LXERCQUIWGNNQU-UHFFFAOYSA-N 494.577 4.149 0 40 JIAB COc1cccc(-c2nnn(-c3nc(CN4CCC(C)CC4)nc4sc5c(c34)CCC5)n2)c1 13040605 DEYGAXCUJDIWTI-UHFFFAOYSA-N 461.595 4.063 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCCO2 13123072 JNWCSJNBNSOEGD-KRWDZBQOSA-N 491.573 4.107 0 40 JIAB Cc1cc(Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)n2nc(-c3ccco3)nc2n1 13364782 BYWJSCCBBNBSGD-UHFFFAOYSA-N 479.972 4.394 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 13632862 BPMXFDZMLNJDEX-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13858320 YWCSZAIDMGDGMX-HSZRJFAPSA-N 492.580 4.381 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1CC)C(=O)Nc1ccccc1F 13956159 NYZZLLGXRUEPJT-IBGZPJMESA-N 455.559 4.436 0 40 JIAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN([C@@H](C(N)=O)c5ccccc5)CC4)c23)C1 14855607 QAWHHEOBNCCSJP-MHECFPHRSA-N 498.656 4.227 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 16015033 ZAFMLQBCPQPHHK-UHFFFAOYSA-N 479.023 4.260 0 40 JIAB CCN1C[C@H](CN(C)Cc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)Oc2ccccc21 16423471 YYUYMEVXTKPHNW-INIZCTEOSA-N 460.481 4.066 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 17011902 JBYWNRBXCXKMRE-UHFFFAOYSA-N 459.897 4.224 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)COc4ccc(F)cc4)ncnc32)c(C)c1 17026079 WOLKMJUKQFLOPN-UHFFFAOYSA-N 471.496 4.083 0 40 JIAB CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3sc(-c4cccs4)nc3C)nn2)CC1 17297120 HNSDMKJFXLQLDG-UHFFFAOYSA-N 489.648 4.030 0 40 JIAB CCn1c(SCc2nnc(-c3cccc(OC)c3)o2)nnc1-c1cccc(NC(C)=O)c1 19929501 OEVWWFICBJVQRN-UHFFFAOYSA-N 450.524 4.274 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 20005404 UUFPCFCNGAYCMQ-NRFANRHFSA-N 488.993 4.194 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20024462 JADHGHSIKXKOGL-MRXNPFEDSA-N 467.429 4.290 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20040818 GJZIAVQVDCNGGA-GOSISDBHSA-N 484.574 4.140 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 20095496 RVKLZQDPILMGBY-JOCHJYFZSA-N 459.546 4.459 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(C)c3C)c3nc(C)ccc3c2=O)cc1 20579658 CQQMPLIQOPAUSG-UHFFFAOYSA-N 455.514 4.200 0 40 JIAB C[C@@H]1CCCC[C@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 22096153 KRPAAENKJLYTAR-HRFSGMKKSA-N 457.578 4.429 0 40 JIAB Cc1cccc(NC(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 22851338 QHAMPBBIZXLXMP-XMMPIXPASA-N 458.562 4.409 0 40 JIAB CCNc1nn(CC(=O)N2CCOc3ccc(C)cc32)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 23125449 FZYLZMQNJWHJNE-UHFFFAOYSA-N 493.955 4.002 0 40 JIAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N(CC)C(=O)CCNC(=O)Nc1ccc(OC)cc1 23507124 HOJGATLXCBABKK-OAQYLSRUSA-N 461.946 4.013 0 40 JIAB CCc1ccc(CCC(=O)N(C)CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 24601148 OWGSVSDILBVZMX-UHFFFAOYSA-N 496.961 4.056 0 40 JIAB CCOc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)ccc1OCC(C)C 25009510 SAZHMEFNYZPUFP-UHFFFAOYSA-N 470.595 4.190 0 40 JIAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)n2)n1 25389213 SGHYIAKVUXMSBS-DUXBZUBYSA-N 471.001 4.415 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 25536129 PJWRTHOEAGAAJI-VWKPWSFCSA-N 480.989 4.254 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccc(C(=O)O)cc3)nn1-c1ccccc1)C2 32094446 FGSNUPCWDNJMAD-UHFFFAOYSA-N 455.470 4.411 0 40 JIAB COc1ccc2c(CNc3cccc(S(=O)(=O)N4CCc5sccc5C4)c3)cc(=O)oc2c1 32803986 FTLWGJFDVRXILD-UHFFFAOYSA-N 482.583 4.222 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)c2cc1Cl 32910590 WGTADNUMFHHRFM-HXUWFJFHSA-N 475.950 4.041 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@@H](C)c2cccc(NS(C)(=O)=O)c2)cc1 32916064 CQDBOVSBALZTRF-SFHVURJKSA-N 490.585 4.410 0 40 JIAB CC(=O)c1ccccc1NC(=O)COC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1 32937210 IWGZICUKZWXWOH-UHFFFAOYSA-N 461.499 4.366 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC[C@H](c3cccs3)N3CCCC3)cs2)cc1OC 32983809 UWCYQRBDBICFDO-GOSISDBHSA-N 457.621 4.385 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2)cc1C 33710948 RDWNFORPOMKUAO-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB CCOc1ccc(NC(=O)[C@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(O)n2)cc1 35377872 ZEPPYDVHPLTHIU-IBGZPJMESA-N 467.551 4.111 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NCc1ccccc1 35399718 SITGTPHHLXGAFT-UHFFFAOYSA-N 456.933 4.369 0 40 JIAB O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3CC[C@@H]2C3)sc2c1CCCCC2 35898258 NUZUQBQXNZGNAY-LPWQTFTOSA-N 467.591 4.027 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)cc1 36385887 SHSCLFGFRUMCCE-BZSNNMDCSA-N 499.589 4.330 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(OC)cc3)nnc2c1-c1ccc(Br)cc1 39963938 UIBHTUSAOJWHJA-UHFFFAOYSA-N 482.338 4.270 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)COc3ccc(OCc4ccccc4)cc3)C2)nc1 40145921 SWGMWBTVWGVHTG-QFIPXVFZSA-N 459.546 4.225 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c2ccccc2O1 41158028 AVQLOAQKTLDQPW-MRXNPFEDSA-N 472.950 4.334 0 40 JIAB COc1cc(NC(=O)[C@H]2CCCN(c3nc4ccccc4nc3OC)C2)c(OC)cc1Cl 44803516 IUMFZOKMWBGZAJ-AWEZNQCLSA-N 456.930 4.164 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)cc1 49421138 WICKLBKCQDDGCR-HXUWFJFHSA-N 458.587 4.493 0 40 JIAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(OCc2ccccn2)c(Cl)c1 57993123 RUOIOILAFXDNBN-UHFFFAOYSA-N 461.927 4.082 0 40 JIAB CCOC(=O)CN(Cc1ccc(Cl)cc1)C(=O)Cc1csc(NC(=O)c2ccoc2C)n1 62569568 ANUAJUCFNFRGEV-UHFFFAOYSA-N 475.954 4.085 0 40 JIAB Cc1ccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)cc1 64439124 VLVLGFDRSATHCE-UHFFFAOYSA-N 471.542 4.108 0 40 JIAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5)CC4)ccn3n2)cc1 67262341 NWLDSDTWGQIZAZ-UHFFFAOYSA-N 469.589 4.025 0 40 JIAB CCOC(=O)c1c(CN2CCC(C(=O)NCCCOC)CC2)nc2ccccc2c1-c1ccccc1 68738236 KGLMKWRGUSMUNP-UHFFFAOYSA-N 489.616 4.443 0 40 JIAB CCCOc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)cc1 71768606 ZIEOMIHKKARVKR-UHFFFAOYSA-N 460.538 4.334 0 40 JIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCN1S(=O)(=O)c1ccccc1Cl 72341503 YJJOHOWFKXDTAO-LJQANCHMSA-N 457.987 4.092 0 40 JIAB O=C1C[C@@H](c2ccc3c(c2)OCCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96114386 DULIZHUSVKUXSQ-INIZCTEOSA-N 458.422 4.083 0 40 JIAB biogenic CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)n1Cc1ccccc1)N(C)C 100904701 AZRBOYZYICVNMV-IIBYNOLFSA-N 463.607 4.370 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@H]2CCN([C@H](C)c3ccccc3)C2)cc1 106630823 CNGNXQSTBLAJST-MZKRTTBSSA-N 457.640 4.061 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 108976206 XABJHOQZLINTQJ-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H](C(C)=O)[C@@H](C(C(C)=O)C(C)=O)C[C@@H]32)C1 118917613 WWSXFPXFVRGNOL-PBVQEADMSA-N 472.622 4.365 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OCC 205777883 HVRQPJYLKQDWJN-OQLLNIDSSA-N 472.357 4.234 0 40 JIAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218669089 GMTRVODRYXTSLQ-VIZSFHNOSA-N 465.015 4.064 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1C1CCCC1 223180293 NTIBJGYDOMHOKI-LOSJGSFVSA-N 467.683 4.310 0 40 JIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223491878 YLBCXQOJPASKNC-SFHVURJKSA-N 467.791 4.077 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCOc1cccc2ccccc12 223513657 HMCUHZPFTBFFQA-UHFFFAOYSA-N 478.545 4.369 0 40 JIAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)OC)o2)cc1 223702341 YNNZNPBCBXNDQF-PKTZIBPZSA-N 451.548 4.276 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1Cl 223876026 NHOUQUKUTKSRTN-UHFFFAOYSA-N 464.374 4.384 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1C 223934486 RWEWDIPTGVYBNG-GOSISDBHSA-N 499.460 4.347 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 224123205 RFBUZRVYGQRTHV-MRXNPFEDSA-N 477.399 4.169 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCCO2 224162797 DTCNTIUEPNXGOX-UHFFFAOYSA-N 466.515 4.152 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 224211678 RVOWFQPNXONMQH-NRFANRHFSA-N 461.400 4.388 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224365627 XWCZCSRPTRTDIR-UHFFFAOYSA-N 499.858 4.003 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCSC2CCCC2)cc1)S(C)(=O)=O 224485368 NXJQOEYTRHDTFW-UHFFFAOYSA-N 476.664 4.457 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc(F)c(Cl)c1 224810999 MXPQCKSZEZXXFX-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224918888 JONLHGFPLWRNOA-RUZDIDTESA-N 477.586 4.023 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3Cl)no2)cc1NC(=O)C(C)C 224932497 VTUSULWMSZVLRE-UHFFFAOYSA-N 480.999 4.185 0 40 JIAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015855 QOZXQVSGYKZVOP-ZDUSSCGKSA-N 467.517 4.132 0 40 JIAB CCOc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccccc1Cl 226360920 XMGXBSCDDFMFQU-BQYQJAHWSA-N 457.695 4.421 0 40 JIAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2Cc2cc(-c3ccccc3)ccc2OC)c1 257224610 FCNUCHUSVPQTAZ-AREMUKBSSA-N 457.574 4.127 0 40 JIAB Cc1ocnc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257262379 LLEIEVWUOFDKHJ-REWPJTCUSA-N 465.525 4.081 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408526338 AWNBPNFBHIWMOU-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408577936 JMNRYMXESWJOMK-UHFFFAOYSA-N 497.766 4.077 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3CC)C2)cc1Cl 408617798 DDCCXTMROZMDDJ-QGZVFWFLSA-N 450.988 4.341 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408640964 BTJUUGKUEAIGHY-YFDDECCXSA-N 483.351 4.429 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@H]21 408649734 ACPFNHDQVYLCDM-KEWOZMMASA-N 478.932 4.000 0 40 JIAB Cc1cccc(NC(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 408655549 HNXJESYPJCWGDA-UHFFFAOYSA-N 490.126 4.387 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(C)cc2)cc1 409062229 QEPVIGHQQNJYEM-NTZHMZQUSA-O 456.566 4.143 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409342902 CXZRRUXXBQAAFF-UHFFFAOYSA-N 457.987 4.480 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)COCc3nc4ccccc4[nH]3)C2)o1 1848353277 KFQGWODSAIQNDJ-LJQANCHMSA-N 460.534 4.073 0 40 JIAB CCC(C)(C)NC(=O)c1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4)CC3)n2)s1 2037834874 ABVUYEAQNCATHI-IBGZPJMESA-N 484.670 4.048 0 40 JIAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2cccc(OC)c2)c1C 871458 MVPALCKXBBOIFK-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc(C)c(CC)c1C(=O)OC)C(F)(F)F 2300265 IGJPSYGWUHOGAO-FQEVSTJZSA-N 472.485 4.069 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccc(F)cc3)nn12 2351939 RBVFMXPXWXZHPK-MOSHPQCFSA-N 471.542 4.419 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2Cc2ccco2)cc1 2362082 FQGYFERAHNJZSI-UHFFFAOYSA-N 467.938 4.070 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 2626066 QUJVPTYPDYHCDF-UHFFFAOYSA-N 498.366 4.474 0 40 JIAB Cc1cccn2c(=O)c3cc(C(=O)N(CCc4ccccc4)Cc4ccccc4)n(C)c3nc12 2917209 PHEKCJKDUODCMC-UHFFFAOYSA-N 450.542 4.380 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2c(OC)cccc2OC)sc2c1CC[C@@H](C)C2 3315859 KUHULPPLXVAPHT-KGLIPLIRSA-N 475.563 4.251 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)c1c[nH]c2ccccc12 3364859 LTXWYUNZMPUGRB-SDNWHVSQSA-N 466.559 4.172 0 40 JIAB COc1ccc(CCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 3545556 OCYXPYCKROJQEM-UHFFFAOYSA-N 459.593 4.255 0 40 JIAB CC/C(=C(\CC)c1ccc(OCC(=O)COC(C)=O)cc1)c1ccc(OCC(=O)COC(C)=O)cc1 4808230 KUZHQWDJUVLDSZ-DQSJHHFOSA-N 496.556 4.439 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)sc2c1CCCC2 6474641 YKUUNKQXZRRPKA-UHFFFAOYSA-N 490.614 4.099 0 40 JIAB Cc1ccc(C)c(Sc2ccc(NC(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)cc2)c1 8753992 LBYFMCGBRIVBEC-UHFFFAOYSA-N 478.618 4.254 0 40 JIAB Cc1ccc(N2C(=O)N=C(O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 9011779 FUTJVEUEUOHYOG-YWEHKCAJSA-N 466.541 4.356 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1 9056231 OEKDRFPHGUUCNO-UHFFFAOYSA-N 473.934 4.389 0 40 JIAB CC(C)Cn1nc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c2ccccc2c1=O 9125002 FXZYYCJZVCEHLG-UHFFFAOYSA-N 473.602 4.320 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(OCc2ccccc2)cc1 9192321 BVAMCWPRTWWSDW-UHFFFAOYSA-N 489.338 4.392 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OCC)cc2)SCC3)cc1 9369184 CXVYVHFLNHUJEZ-UHFFFAOYSA-N 483.615 4.409 0 40 JIAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12 9427486 YIMGBXFUZXGTPI-UHFFFAOYSA-N 459.593 4.430 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)[nH]n3)n2N)c(Cl)c1 9487487 OVHTZMAEDXGZMB-UHFFFAOYSA-N 471.949 4.189 0 40 JIAB COc1cccc(-c2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2Cc2ccco2)c1 9516991 SNAJATBIWUYUCA-HSZRJFAPSA-N 490.585 4.287 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCc2ccccc21 9540605 TTWAXLWWEALCPA-KRWDZBQOSA-N 482.533 4.151 0 40 JIAB O=C(COc1ccc2cc(Br)ccc2c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9583806 TYRJZVDMFRRNBL-NRFANRHFSA-N 488.403 4.197 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)c1OC 9738525 QHEDQVRKBJNNBF-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB O=C(c1cc2c(s1)-c1ccccc1CC2)N1CCC(NS(=O)(=O)c2cccs2)CC1 9853541 KIPKWIAUWXHRSL-UHFFFAOYSA-N 458.630 4.158 0 40 JIAB Cc1cccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1 9873860 UAXIOJVCJGZRPY-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1C 9973855 DRVQONCGVFHUBU-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB Cc1oc2cc(OCC(=O)NCCCC(=O)O)ccc2c(=O)c1Oc1ccccc1Br 12390096 LYIUDJIZPLHCDW-UHFFFAOYSA-N 490.306 4.016 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)cc1 12536224 NEQHZGSWQTYNDO-UHFFFAOYSA-N 462.637 4.198 0 40 JIAB COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccc1OCc1ccccc1 12770472 RLLKLTIRCVMUNU-FQEVSTJZSA-N 450.560 4.257 0 40 JIAB CC(C)[C@H](Sc1ncnc2cc(-c3ccc(Br)cc3)sc12)C(=O)NC(N)=O 12793620 YSSKYMWCPLKSEP-AWEZNQCLSA-N 465.398 4.432 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1cccc(Cl)c1 12925403 LBTGAHRHEWWQIX-LJQANCHMSA-N 475.976 4.293 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(CCc1cccc(C)c1)C(=O)Cn1nnc2ccccc21 13032431 VVZYZNUAFZRCHE-SANMLTNESA-N 487.604 4.450 0 40 JIAB CC(=O)NCC(=O)N(C)C1(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccccc2Cl)CCCCC1 13942751 XQTIINKIKDCNAY-QHCPKHFHSA-N 490.431 4.496 0 40 JIAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(Br)c4)s3)CC2=O)cc1 13944286 XSOQXASMYYIFIE-ZDUSSCGKSA-N 473.352 4.082 0 40 JIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1 13944523 JGMPVXFTDUZNED-GOSISDBHSA-N 477.590 4.468 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)C1=O 14015023 DVJYTMDPRGWDCU-MHZLTWQESA-N 497.580 4.277 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 14180940 MFVCIPQAGNMLCS-FQEVSTJZSA-N 483.659 4.420 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C(=O)N3CCCCC3)c3ccccc3)CC2)cc1C 14239615 UVDJWLBEJMGCGY-VWLOTQADSA-N 498.645 4.001 0 40 JIAB COc1cc(/C=c2\sc3nnc(-c4ccc(C)cc4)n3c2=O)ccc1OCc1ccccc1 15015204 LXWQFDLSYWOKOQ-HAHDFKILSA-N 455.539 4.262 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(OCc4csc(C)n4)c3)CC2)c(F)c1 16263472 YYQAZJGYKPYDSJ-UHFFFAOYSA-N 453.539 4.335 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)C(=O)c3c(C)nn(-c4ccccc4)c3C)cc(=O)oc2c1 16546554 VHNZYQUMARFDKS-UHFFFAOYSA-N 489.484 4.090 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243451 SZUBSNLQRJZUGX-XMMPIXPASA-N 498.543 4.294 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17994034 MCLUSCOJDLOQOY-BDTNDASRSA-N 450.878 4.105 0 40 JIAB Cc1cccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1C 18600246 KVJVQBWRLPNHMA-PZJWPPBQSA-N 483.659 4.282 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1C 20009142 VCBWHOJWERCICN-PXDATVDWSA-N 480.630 4.031 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3cccs3)nn12 20035417 WMDIZQJVVZUXTO-MOSHPQCFSA-N 471.542 4.419 0 40 JIAB CCc1cc([C@H](c2cccc(F)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 20218745 ZMPMBLFBCHYUHG-DEOSSOPVSA-N 467.610 4.401 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2cccnc2)CC1 20714692 MPYABNUDSSMYMF-SANMLTNESA-N 456.546 4.085 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1 22537656 DCURJZQWISGSDS-IBGZPJMESA-N 454.567 4.157 0 40 JIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCN(c2cc(C)nc(C(C)C)n2)CC1 23446662 WUCZZTMUBMBPJJ-UHFFFAOYSA-N 488.514 4.084 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)ccc1C 26639413 MHQOODJUVZFIEH-GOSISDBHSA-N 482.027 4.121 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 32116772 FXYOHLCHQIXMND-UHFFFAOYSA-N 474.174 4.118 0 40 JIAB O=C(CSc1c(F)c(F)c(F)c(F)c1F)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 32721648 YZZKARCWJPSORP-UHFFFAOYSA-N 480.480 4.288 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCc2sccc2C1 32883742 DJPMLEFVDKSZKW-UHFFFAOYSA-N 458.992 4.351 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(NC(=O)OC(C)(C)C)CC3)cc2)cc1 32936863 YGUUIZJBRKTZNE-UHFFFAOYSA-N 496.608 4.265 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 33714916 UEJMDNUCJSTUKU-RUZDIDTESA-N 463.559 4.446 0 40 JIAB O=C(c1ccccc1-n1cnnn1)N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1 40142330 RDJZYDUCSDAVOF-UHFFFAOYSA-N 458.469 4.311 0 40 JIAB Cc1cccc(C)c1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O 40476998 DKYWUIXGCDEQSF-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(OC)cc1 44803396 FDPRMKXQQJRZOJ-UHFFFAOYSA-N 467.591 4.181 0 40 JIAB O=C1[C@@H](Oc2ccc(F)cc2Cl)[C@@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48303965 UCWYFZIKBKMUGN-YADHBBJMSA-N 468.903 4.201 0 40 JIAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1ccc(C)cc1F 49004127 HYQKSEMBDLKDHU-UHFFFAOYSA-N 484.578 4.116 0 40 JIAB Cc1c(NC(=O)CN2CCCC[C@H]2c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 58160099 ZQKFMUGUQXFADI-FQEVSTJZSA-N 461.591 4.260 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC(=O)N(C)C 97987496 OAYKBDZKQKUXJH-XSFVSMFZSA-N 450.535 4.194 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NC1CCCCC1 100100661 POXXCFJJBRXOSG-MFRYECHYSA-N 467.616 4.149 0 40 JIAB COc1ccc(C2=NO[C@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)c(OC)c1 100204714 CNWBHVZCBOHMBJ-BDHCOWANSA-N 468.509 4.032 0 40 JIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@H](C(=O)O)[C@@]21C 118914793 VKIGFRHFMSSVNB-ILSGETETSA-N 462.583 4.337 0 40 JIAB O=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 170593796 AYUJYCYFVGSBEE-ZQIUZPCESA-N 451.203 4.236 0 40 JIAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 222663129 JDVMVUWUSWDGAT-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 223032777 MPFSSEQTMQMDSR-ZDUSSCGKSA-N 455.755 4.338 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCN1CCOCC1 223157034 XLFBIDHHGJPXHU-DHIUTWEWSA-N 469.010 4.300 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)N[C@@H](C)c1ccc3c(c1)CCC3)CN2S(=O)(=O)c1ccccc1 223222621 PBMPYMJZVRNCEO-SIBVEZHUSA-N 476.598 4.317 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 223661715 HKIZXLCTFKVEID-SFHVURJKSA-N 479.042 4.233 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224473217 PJKLIVDEBFJZIR-SFHVURJKSA-N 491.426 4.334 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1NS(=O)(=O)c1ccccc1 224777373 GWFSUDHKQBRAFT-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224797863 SHLFIYFRUMIONZ-UHFFFAOYSA-N 478.058 4.107 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224809906 ZZVPVJPOXSSINJ-UHFFFAOYSA-N 472.994 4.489 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 225099122 VANLPCDIWAPORL-LJQANCHMSA-N 482.602 4.339 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225140079 URHTUBYYOHBYSN-UHFFFAOYSA-N 468.000 4.010 0 40 JIAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1 225683447 ZCUUQOKZJPWFSN-XZZVZQAVSA-N 489.645 4.372 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 226085571 NSESLGLEOONZHW-UHFFFAOYSA-N 459.593 4.167 0 40 JIAB COc1ccc(CN2C(=O)CCCC[C@@H]3N(Cc4ccnc(N5CCCC5)n4)CC[C@@]32C)cc1 257226411 FKNWZTWURUHEBB-IGKIAQTJSA-N 463.626 4.021 0 40 JIAB COc1cccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(C(C)C)c3)CC2)c1 257289189 PXKNSVRZPOXFLZ-YNJKOYDBSA-N 468.594 4.264 0 40 JIAB OCCCN(Cc1ccc(OCCF)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 257320325 VWGWRIDUXFPECC-JOCHJYFZSA-N 450.554 4.388 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)Cc1ccccc1 408620832 MKRBIFJQJDISHV-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1cccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)c1 408620993 KQAMIVPFNRFFPK-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408630169 OQKPMVXWSSRNBC-UHFFFAOYSA-N 486.977 4.374 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408659991 WFRNPDKXTUZERJ-YKTUVVHCSA-N 499.350 4.049 0 40 JIAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2 408920965 MEINDBUWIKBJJD-CVGPFBNFSA-N 497.016 4.239 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 408969456 NTPWFMQNEUFAGV-UHFFFAOYSA-N 486.977 4.265 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(F)c3)C2=O)c1 409092494 ZBTAPSVNIJCVHW-HYARGMPZSA-N 459.477 4.245 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c2ccccc21)NCc1ccco1 409144267 FCFCQWYAUCITOH-CFRMEGHHSA-N 499.548 4.470 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]12 409194658 QBQSZUNXFJFJMJ-PCCBWWKXSA-N 495.362 4.188 0 40 JIAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc[nH]3)C2=O)ccc1Cl 409359355 NFPBZWHDCMXDJO-GZTJUZNOSA-N 461.927 4.300 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1 409366024 ZCGFHSLNBZHEEW-CQSZACIVSA-N 466.592 4.130 0 40 JIAB COc1ccc2cc([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C(C)C)c(=O)n(C)c2c1 524730255 BJDUSHNKSQTWJO-RUZDIDTESA-N 496.567 4.283 0 40 JIAB biogenic Cn1ccc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc21 524731706 HYVGGDDSBMVIPW-RUZDIDTESA-N 450.498 4.322 0 40 JIAB biogenic C[S@](=O)c1ccc(C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)cc1 1136793468 IQKDKXVUPUQMBM-YTTGMZPUSA-N 451.523 4.406 0 40 JIAB Cc1cccc(C2(C(=O)N3CC[C@@]4(C3)CN(c3cccc(Cl)c3)C(=O)O4)CCOCC2)c1 2037845442 DNTQCYOBLWKVKN-XMMPIXPASA-N 454.954 4.325 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1I 675349 NPIPUJYOQUGWGO-UHFFFAOYSA-N 498.386 4.273 0 40 JIAB COc1cc(OC)cc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 800227 DRHUQANTHZBJKL-GOSISDBHSA-N 456.486 4.461 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc4c(c2)OCO4)C[C@@H]3C(F)(F)F)cc1 866763 QDQVQXKCJRMEPV-YLJYHZDGSA-N 474.439 4.211 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 921161 RTQPJOSRXSSFJG-MHZLTWQESA-N 483.572 4.360 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)[C@H]1COc2ccccc2O1 930799 ORBZLGTZXQISKO-DFCKQENNSA-N 478.589 4.024 0 40 JIAB COc1ccc(-c2nnn([C@@H](C)C(=O)N3c4ccccc4CCc4ccccc43)n2)cc1OC 932078 JFJRCJSQEUELPV-KRWDZBQOSA-N 455.518 4.382 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccs2)cc1 1077796 WYGZUPSBQGYRCC-HXUWFJFHSA-N 469.563 4.427 0 40 JIAB Cc1c(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 1098747 GDQJIQPFJYTXTG-UHFFFAOYSA-N 482.426 4.317 0 40 JIAB CC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1142207 YGCOJPINOCDFMD-ATEVHTGXSA-N 465.505 4.077 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(Cl)c1 1339272 MDVPJDMJYHEPCW-DEOSSOPVSA-N 489.919 4.362 0 40 JIAB CC(C)c1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)n2)cc1 1359956 LXBCQEYKJNQQQO-LJQANCHMSA-N 469.563 4.200 0 40 JIAB CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 1773474 VZZHPPLNEXRFGL-UHFFFAOYSA-N 468.579 4.254 0 40 JIAB CC1(C)CC(N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)CC(C)(C)N1 2151835 NXXNCANXQQZIEB-JYFHCDHNSA-N 470.617 4.162 0 40 JIAB biogenic COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1OC 2286804 ZRAXFOUXANLPPU-UHFFFAOYSA-N 474.542 4.065 0 40 JIAB COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)c1 2416771 UKLMBWJPBYULPS-OXQOHEQNSA-N 470.319 4.288 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)sc2c1CCCC2 3247138 ZCNMKZLYXYFJCW-UHFFFAOYSA-N 485.027 4.170 0 40 JIAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1ncc(Cl)cc1Cl 3276979 ACJGQGVVDLOEGD-UHFFFAOYSA-N 486.358 4.046 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)Nc3ccccc3Cl)c1)CC2 3357336 KITLUUHPKUNJIH-UHFFFAOYSA-N 486.977 4.357 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc(Cl)cc1 4109762 FBILHOJTSMUDIW-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)CC2=O)cc1 8966094 PSSVXOBWEJBIIQ-IBGZPJMESA-N 459.550 4.062 0 40 JIAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C)c(C)c2)cn3C2CC2)CC1 9118121 YNWWEKDFJVSZOD-UHFFFAOYSA-N 476.552 4.013 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1Br 9237810 YPSWRMRUJLRLAH-IAGOWNOFSA-N 494.802 4.409 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4cc(F)ccc4F)C3=O)[C@H](c3ccco3)C2)cc1 9375963 VFMBBECVTQYXFQ-LVXARBLLSA-N 492.482 4.011 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccccc3OCC)scc12 9381484 NBHHNGDFTFJTGI-UHFFFAOYSA-N 481.505 4.414 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(F)cc2)c(C)c1 9405339 IUURULXOYPDJEK-UHFFFAOYSA-N 463.538 4.030 0 40 JIAB CCOC(=O)c1sc(NC(=O)[C@@H](C)Sc2ncnc3ccccc23)c(C(=O)OCC)c1C 9414650 DXHHPDDMSGTTSK-CYBMUJFWSA-N 473.576 4.472 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 9424552 JVFWWNJGRWUQOF-HXUWFJFHSA-N 489.977 4.296 0 40 JIAB Cc1noc(C(C)C)c1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9477917 KANPNXVSQPGKPI-UHFFFAOYSA-N 471.535 4.321 0 40 JIAB CCn1c(SCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)nc2sc3c(c2c1=O)CCCC3 9665749 OOAFKFBICICXSE-UHFFFAOYSA-N 485.587 4.019 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 9781293 RBDFZKSQXOOVGE-UHFFFAOYSA-N 457.559 4.237 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)Cc1ccccc1 9847191 LDQDNHZIQWLUGE-IBGZPJMESA-N 495.601 4.108 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@@H](C)c1ccc2ccccc2c1 9953719 IUWBXHDQTURKGW-SFHVURJKSA-N 465.623 4.323 0 40 JIAB CCN(CC)CCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCCO3 10066927 KTILIEIKNNOTTF-UHFFFAOYSA-N 475.998 4.475 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(OC)c1OC(C)C 10353871 UTFMXUZXLHNOIC-QFIPXVFZSA-N 484.574 4.136 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)NC45CC6CC(CC(C6)C4)C5)CC3)cccc2c1 12516377 BVPMVBIOHGQSAB-UHFFFAOYSA-N 467.635 4.029 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C1(c2cccc(Cl)c2)CCCCC1 12785517 QMXCZDKSMRQZRZ-UHFFFAOYSA-N 493.025 4.210 0 40 JIAB O=C(Nc1ccc(Br)cc1Br)c1ccc2c(=O)n3c(nc2c1)CCC3 12850242 PCFWHHKHLLXTHN-UHFFFAOYSA-N 463.129 4.120 0 40 JIAB Cc1ccccc1OCc1n[nH]c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)n1 12854147 XBXSDTIIHIXYND-UHFFFAOYSA-N 465.579 4.095 0 40 JIAB COc1ccccc1-c1noc(COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1 12909149 DAYALHOYLZNXOQ-UHFFFAOYSA-N 462.428 4.119 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(=O)c3cc(C)ccc3[nH]2)sc2c1CC[C@H](C)C2 12944052 PAQJHXUIYQVKLK-GJZGRUSLSA-N 496.585 4.384 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(COc3ccccc3)o2)cc1OCC 13005356 JAMANMUYWSMIRN-UHFFFAOYSA-N 452.507 4.367 0 40 JIAB COc1ccccc1N(CC(=O)NCC(C)C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 13097262 CAIFEYDDVGLCIQ-UHFFFAOYSA-N 478.920 4.335 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3ccc(C)cc3C)n2)cc1OC 13112594 HDSVMXNGDYSDTP-UHFFFAOYSA-N 482.591 4.151 0 40 JIAB CCOCCCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nc2ccccc2c1=O 13145357 ITEKWXOPDAMYLG-HXUWFJFHSA-N 483.634 4.395 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 13164609 WGZRMNWVXHYWFA-NYHFZMIOSA-N 490.402 4.168 0 40 JIAB COc1ccc(OC)c([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)c1 13496269 JSKVPGUKRUYQLQ-AREMUKBSSA-N 455.562 4.081 0 40 JIAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1)NCc1ccccc1 13501609 SRMPHTDSEDTRRK-UHFFFAOYSA-N 490.507 4.230 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2C)c(C)c1 13674571 SSWIZNNAJYKJOC-UHFFFAOYSA-N 457.640 4.264 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cccc(OC)c3OC)[C@@H]2C1=O 13750243 VANPQKMLYDGWDM-LSQMVHIFSA-N 474.513 4.154 0 40 JIAB COc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 14578454 BIKXTGKJQCHULH-UHFFFAOYSA-N 460.596 4.319 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc12 14702276 LYVJFXVWYUWMNE-UHFFFAOYSA-N 456.453 4.387 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 15499000 CSJMWCKAIGYNRA-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB O=C(Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1)c1cccc(Br)c1 15772037 NWAWJZLNQNWUHO-UHFFFAOYSA-N 484.331 4.128 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2F)N2NC(C(F)(F)F)=NC2=N1 16043500 JHLRGDFHPLWKIO-QGZVFWFLSA-N 450.367 4.174 0 40 JIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18198383 IOVWEOJQFOKELT-UHFFFAOYSA-N 475.526 4.064 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1 20021262 ZTOXYHFLQAHUFT-KRWDZBQOSA-N 495.439 4.270 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Br)cc3)cc2)CC1 20021351 NTSRIKJIIXMGLC-QGZVFWFLSA-N 495.439 4.126 0 40 JIAB COc1cc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc(OC)c1 21099976 LEUBDDQCTZVKTQ-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 21618258 QSNUFVSCRMESET-VXGBXAGGSA-N 451.470 4.141 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 22566993 KLJOQFUDFPEANY-UHFFFAOYSA-N 459.527 4.401 0 40 JIAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 22609462 ZXENVBXJKLAZPO-LJQANCHMSA-N 455.971 4.070 0 40 JIAB Cc1cc(-c2nnc(S)n2-c2cnn(Cc3ccc(Br)cc3)c2)c2c(C)nn(C)c2n1 22754560 KAWYOIBGJAUNQR-UHFFFAOYSA-N 495.410 4.129 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854841 LHNYBTKEYTZOJW-OAQYLSRUSA-N 451.571 4.418 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCC(Cc2ccccc2)CC1 24608135 GBRHCXJVQVKYPS-UHFFFAOYSA-N 464.562 4.483 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 27664411 AYUJYCYFVGSBEE-CPUCHLNUSA-N 451.203 4.236 0 40 JIAB Cc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 28609411 VPIHOVOGUDYYCM-OAHLLOKOSA-N 468.859 4.198 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)CCO3)cs1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 28685801 HPHYUZMKNGQAGR-UHFFFAOYSA-N 458.543 4.434 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 30867669 GLPHSSUOXKLPOV-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CS(=O)(=O)Nc1cccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)c1 31135082 KQLPUHQVODJJDU-UHFFFAOYSA-N 458.849 4.168 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1c2ccccc2Oc2ccccc21 32735949 JHEPHFJEKHGGQU-UHFFFAOYSA-N 450.516 4.053 0 40 JIAB O=C(Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1)Nc1ccc2c(c1)OCCO2 33068276 BBJMZOCOSRYBIO-UHFFFAOYSA-N 478.892 4.342 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 33445326 GZLKPYSFGDTUKQ-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 38752836 MVHIIRDQRXWEMV-HDICACEKSA-N 464.031 4.239 0 40 JIAB O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NC1CCCCC1 45899774 RQTCIRVHYWZOOC-UHFFFAOYSA-N 485.559 4.331 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)cc1OC(C)C 59176054 UROTWLNHAWNFRM-GRSHGNNSSA-N 459.365 4.405 0 40 JIAB O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)Nc1ccc(Cl)cc1 64590709 CCRDBJHZEUFCAJ-UHFFFAOYSA-N 471.951 4.131 0 40 JIAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4ccccc4SC)c(=O)n23)c1 64788082 XZBXMACTKMLEQG-UHFFFAOYSA-N 453.545 4.414 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3Cl)Oc3ccc(C)cc32)cc1 64985916 VXFDQOKJSRAIGF-QHCPKHFHSA-N 470.978 4.230 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccc(C)c(C)c2)c1=O 64987709 VUCPYRNFKITGLC-UHFFFAOYSA-N 454.530 4.205 0 40 JIAB COc1ccc(-c2nc(C)cc(SCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1 67257689 PNFZGWUMKRHMSB-UHFFFAOYSA-N 452.555 4.041 0 40 JIAB COc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1OC 67260976 IFUCPKDXUVWSNB-UHFFFAOYSA-N 474.561 4.010 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NCc1ccccc1Cl 67289030 JOAGTYUNBLLONZ-UHFFFAOYSA-N 499.752 4.298 0 40 JIAB COCCn1ccc2c(NC(=O)Cc3nn(Cc4ccccc4)c(=O)c4ccccc34)cccc21 71285418 UNBPVNDEBKBGGC-UHFFFAOYSA-N 466.541 4.227 0 40 JIAB COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115922 OCTAFJJWLKOAGP-SFHVURJKSA-N 490.464 4.304 0 40 JIAB biogenic COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 102862147 KQPPGDLDKQTQST-UBFVSLLYSA-N 458.514 4.372 0 40 JIAB O=C1C[C@@H](N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1 105330954 PIKUCMGWKHMRDN-XMMPIXPASA-N 479.502 4.143 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 108522258 NTSGWDVOSCHMQR-NVGWLYTESA-N 482.511 4.397 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC 108897358 GZSMURFRUMXOSK-BZDHPDOMSA-N 472.607 4.449 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(N[C@@H](C)c3ccccc3)c(C(=O)O)c2)cc1OC 217623494 ZLUHRWIDSYQWCJ-KRWDZBQOSA-N 484.574 4.096 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119375 WMVQRKQHALIKIF-DEOSSOPVSA-N 458.624 4.388 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 223282730 NCDSJOZNULYOAD-UHFFFAOYSA-N 489.034 4.084 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 223472996 WFVRXOVXPQKKLL-LBPRGKRZSA-N 464.893 4.011 0 40 JIAB CCc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223557853 VEWBBTUZOMHEIU-UHFFFAOYSA-N 454.567 4.251 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 223665588 SMHWHLGJJPTROC-YADHBBJMSA-N 454.983 4.370 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 223703985 KDMYUZWVXHAVIO-NRFANRHFSA-N 463.043 4.323 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2cc(C)ccc2C)cc1 223998532 UZPJHSUAJJBBQB-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccccc1Oc1ccccc1 224784191 BWNPSKZPAYHXNA-UHFFFAOYSA-N 493.629 4.157 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224958048 GCRRVFXQYVFFMF-AREMUKBSSA-N 478.564 4.378 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)c1 224964503 ORWYXVGQTUQSQO-UHFFFAOYSA-N 455.624 4.166 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1C 224993960 VXCKJVXOBLZVEP-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1OC 225352969 QUNWQHZRGBIVIC-HSZRJFAPSA-N 452.595 4.373 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(OC)c1 225554322 IKLBQPVKAXREEU-XLIONFOSSA-N 481.014 4.025 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 226051346 ABHHOTXKEFSDLL-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(Oc2cccc3cccnc23)CC1 238952156 XDRSFVGNLYRNCD-UHFFFAOYSA-N 455.514 4.078 0 40 JIAB CCCc1ccc(OCc2ccccc2)c(CN(C)[C@@H]2CCC[C@@H](N3CCN(C(C)=O)CC3)[C@@H]2O)c1 257222080 DRUVSHIXEWKULY-MUPNOLHXSA-N 493.692 4.096 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)COc1ccc(F)cc1F)[C@H]2Cc1ccccc1 257335502 YKKSRHBJNPYVOV-VUVIEMBPSA-N 468.544 4.345 0 40 JIAB CCOc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl 260746267 QYVSQABVSBFTLK-HSZRJFAPSA-N 486.977 4.011 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)S(C)(=O)=O 260798518 UJEUMFDTRDGTIJ-IBGZPJMESA-N 460.596 4.050 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O 260892699 DHYCFPJESNNEBM-LLVKDONJSA-N 466.865 4.040 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 408584404 PKBGFWNALCKNAV-IBGZPJMESA-N 468.575 4.012 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 408648432 YAZOMCHPPYCBSZ-KRWDZBQOSA-N 458.942 4.008 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@H]2C1 408660885 LVTQOZSTJIWSIP-UXPWSPDFSA-N 478.932 4.144 0 40 JIAB C[C@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3)cc2C1=O 408662177 NEBZIRGKKVYSCV-OAHLLOKOSA-N 462.889 4.493 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408670579 SQWBSMVTEFDSEK-POWYHZRHSA-N 488.584 4.442 0 40 JIAB O=C(NCCN1CCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705216 ZTYHGKYVFJULFP-XMMPIXPASA-N 458.027 4.330 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408973203 XLRUGIFHNXOTQZ-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB CN(C)c1ccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1 409239969 OYHRKVZYAVYMOC-KGENOOAVSA-N 464.522 4.357 0 40 JIAB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br 409365909 PSQDAAGUASZVFB-UHFFFAOYSA-N 469.311 4.166 0 40 JIAB O[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCN3CCCCC3)c2)CC1 585280348 MWORRPKPDLSHEV-MHZLTWQESA-N 456.602 4.486 0 40 JIAB Cc1ccc2nc([C@H]3CCCN3C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)[nH]c2c1 622314525 CKHUBYWJXLUYKP-RUZDIDTESA-N 492.645 4.124 0 40 JIAB COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 661813 JVKAKQWHPYOHQO-RIYZIHGNSA-N 454.651 4.051 0 40 JIAB CCSc1nnc2c(n1)O[C@H](c1c(OC)cc(OC)cc1OC)N(C(C)=O)c1ccccc1-2 684208 MPOAGIXKSIYFHC-JOCHJYFZSA-N 468.535 4.121 0 40 JIAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(C(=O)OC)cc1 684725 SXBCFJNFGAZFTG-OAQYLSRUSA-N 450.520 4.271 0 40 JIAB COc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)c1 687486 DCLQHMKPLOWHFD-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 891851 LSWTXNJJNBSZQB-UHFFFAOYSA-N 450.516 4.023 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(OC)cc23)c(C)c1 908069 KZPBMRSDOLEKMR-UHFFFAOYSA-N 450.568 4.400 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1 937729 KQVYVUMKUHOHFL-CQSZACIVSA-N 465.531 4.351 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1C[C@H](c2ccccc2)CC1=O 1440690 XJLUJDYZMMYMNP-GOSISDBHSA-N 484.961 4.306 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 1474832 XUNBUOXOEYDXGZ-UHFFFAOYSA-N 460.511 4.488 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1cccs1 1824695 GDYLTXCABJRKHX-CFINBHSISA-N 479.410 4.167 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 2148789 XNBDXQYTGBJYRC-UHFFFAOYSA-N 491.565 4.275 0 40 JIAB biogenic COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2cc(OC)ccc2OC)c(OC)c1 2152307 YWLMQUYGBUSDIY-BBVWWWHTSA-N 455.551 4.230 0 40 JIAB biogenic CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(C)cc3)N12 2181285 PIXDSRIWMXQRNU-HXUWFJFHSA-N 466.925 4.205 0 40 JIAB COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 2410795 NUIRUODXBNPMSX-DLBLZJNESA-N 484.602 4.167 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)sc2c1 2648541 SDYOWSJWCOHKRE-UHFFFAOYSA-N 475.555 4.200 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1OC 2691622 UYTBRNVPQTZZKZ-UHFFFAOYSA-N 475.472 4.208 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)CC1 3012929 QSKBUYIJDFFUMW-JXFKEZNVSA-N 475.471 4.107 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3243814 OZRAZPJLIGETPG-UHFFFAOYSA-N 473.451 4.368 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)c1ccc(Br)s1 3284346 WWZQLTPSXOPCOU-UHFFFAOYSA-N 486.409 4.033 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N1CCc2ccccc2C1 3362643 YMQOPAUSPIMYPY-INIZCTEOSA-N 488.927 4.271 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3427995 WCDLLZJDTIHXOZ-UHFFFAOYSA-N 465.874 4.020 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)Cc2sc(Nc3ccccc3)nc2-c2ccccc2)cc1 3569816 AENWIKWCBJWNHO-UHFFFAOYSA-N 492.626 4.103 0 40 JIAB CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc5ccccc45)CO[C@H]23)c1 3841723 PRYVJBZILKMGMI-OLKYXYMISA-N 491.569 4.112 0 40 JIAB biogenic,in-vitro CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1 5944735 MAPISYLCYQTBDX-UHFFFAOYSA-N 459.527 4.401 0 40 JIAB COc1ccc(OC)c(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 6924683 STJPGEXNUPULPO-UHFFFAOYSA-N 488.982 4.187 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@@H](O)COCc2ccc(Cl)cc2)CC1 8431506 MKDLEBQTQGVVMI-HSZRJFAPSA-N 493.003 4.379 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2n1 8690435 FFWZAXNEIAUCFL-UHFFFAOYSA-N 482.389 4.426 0 40 JIAB O=C(O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 8718246 NXJSDQCBKDTPTG-LJQANCHMSA-N 493.368 4.220 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c(=O)c12 8723920 XYTVXESSYGLVNX-JSGCOSHPSA-N 473.620 4.407 0 40 JIAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ncc(Cl)cc1Cl 8725871 SOVBKNQDFSKOOD-UHFFFAOYSA-N 463.394 4.296 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1sccc1-c1ccc(C)cc1 8749371 IWXCOOHCPLVXPL-UHFFFAOYSA-N 472.588 4.005 0 40 JIAB CCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789907 BKRXTAIWPPBZMF-WINIVTDRSA-N 461.562 4.017 0 40 JIAB biogenic COC(=O)c1ccc(NC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1 8791350 BFGNIFPCQOOPSV-UHFFFAOYSA-N 451.475 4.009 0 40 JIAB biogenic CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9110927 UCLCUDSTBKUAKU-LJQANCHMSA-N 479.584 4.448 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N(C)[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1 9206239 KRGZPAXJDNUVOP-HSZRJFAPSA-N 477.634 4.040 0 40 JIAB CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(N3CCC(C)CC3)cc2)s1)C1CC1 9209129 XTNXEXKXUHQAIX-UHFFFAOYSA-N 459.641 4.411 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1S(=O)(=O)N(C)Cc1ccccc1 9349194 KTOKYNWOVFVLCZ-UHFFFAOYSA-N 479.602 4.368 0 40 JIAB O=C(Nc1nc2c(Br)cccc2s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9599631 GPIBTZRTHBPCKO-UHFFFAOYSA-N 480.409 4.486 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)ccc1F 9708675 SCERIPBKZNRBQH-UHFFFAOYSA-N 466.581 4.138 0 40 JIAB O=C(NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1)c1ccc(F)cc1 9721070 VQSWURCXLSMQRU-UHFFFAOYSA-N 470.526 4.218 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9789062 MWPXTQCKQUUQCU-DHLKQENFSA-N 459.527 4.167 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)CCC(C)C)nnc12 10144526 JSKRMJLPGJIFIN-GOSISDBHSA-N 463.607 4.375 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4ccccc4Cn4cccn4)cc3C2=O)c1 10542876 FAKPYQIHPACTTP-UHFFFAOYSA-N 464.525 4.279 0 40 JIAB O=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc(OC[C@H]2CCCO2)cc1 12137332 YGYRDAJCROEJMJ-JOCHJYFZSA-N 470.591 4.014 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 12285059 KJYITSPNACLWKI-DLBLZJNESA-N 460.599 4.230 0 40 JIAB CCOC(=O)c1nnn(-c2nc(N(c3ccccc3)c3ccccc3)nc(-n3cccc3)n2)c1C 12413755 JKJZTWBQYHGFOF-UHFFFAOYSA-N 466.505 4.198 0 40 JIAB COc1ccc(CN2C(=O)[C@](NC(=O)c3ccc(OC)cc3)(C(F)(F)F)N=C2c2ccccc2)cc1 12420711 IFJNVKAQPZJTMD-VWLOTQADSA-N 497.473 4.181 0 40 JIAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)n2)cc1 12762922 JDGDCSJBOGPQNH-UHFFFAOYSA-N 499.662 4.248 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1S(=O)(=O)NC1CC1 12763089 XMXLWFNQLLTHML-UHFFFAOYSA-N 457.577 4.129 0 40 JIAB COc1ccc([C@H]2CN3C(=O)CN(Cc4cccc(OC)c4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12873524 ZIMQSYNSKDAHLM-HLADLETHSA-N 495.579 4.417 0 40 JIAB biogenic C[C@@H](NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1ccc2c(c1)OCCO2 12906449 ZRGPSXUNXQVUDP-MRXNPFEDSA-N 471.575 4.199 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1 12984895 YOCYESVEDIRUHS-UHFFFAOYSA-N 494.661 4.165 0 40 JIAB O=C(Nc1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl 13684547 LSUNKBKZCXLXEY-HNNXBMFYSA-N 450.347 4.469 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cc(Cl)ccc2Cl)cc1 14155300 CYTIOJGOCPZVGK-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB Cc1nn([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14242623 QOVUBUHQQNKMBP-HSZRJFAPSA-N 496.564 4.281 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414807 CQXKKMPOOUHLAX-IBGZPJMESA-N 499.460 4.405 0 40 JIAB COC(=O)c1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 15108147 IBAHTIXBQFAHCY-HXUWFJFHSA-N 480.571 4.360 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15976880 DSNVBCPFQJGJHO-UHFFFAOYSA-N 460.905 4.076 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccccc3)N(C)C)ccc2C)cc1 16599746 ICVQOPAREGAYHB-QHCPKHFHSA-N 451.592 4.137 0 40 JIAB CCOc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 16742427 QSNZVJTVQACGMB-HKUYNNGSSA-N 465.999 4.030 0 40 JIAB CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 16844693 UDMZJGYXUGMNAA-UHFFFAOYSA-N 491.635 4.372 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccccc3)C2)cc1 17824293 ANCRPZUBOYLDKP-OAQYLSRUSA-N 483.634 4.131 0 40 JIAB C[C@H](OC(=O)[C@@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 18211967 HQSZAYOBKOIGMH-MJSHHXBPSA-N 479.532 4.082 0 40 JIAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)cc1Cl 20467739 JGJNEKLSSMJAJW-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC)cc1OC 21782785 GJWUASVEQSZZNR-DEOSSOPVSA-N 451.523 4.080 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)Cn1nc(-c2ccc(F)cc2)oc1=O 22023652 RAAKRODILIFCMR-UHFFFAOYSA-N 455.921 4.247 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 22276697 VKAZDKXMKIPZLE-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 23996108 WQGOXNPBRBVXDU-UHFFFAOYSA-N 454.880 4.311 0 40 JIAB COC(=O)[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1OC)c1ccc(F)cc1 24755395 HLNVKADBYFQMFC-FQEVSTJZSA-N 456.543 4.412 0 40 JIAB Cc1cc(N2CCN(CC(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)nc(C(C)C)n1 24781512 LFKSZDLPOFEDTF-DEOSSOPVSA-N 481.691 4.328 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(Cl)cc(Cl)c1OC(F)F 25323579 GCBKSKATZSVPQQ-UHFFFAOYSA-N 481.304 4.337 0 40 JIAB O=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 27664409 AYUJYCYFVGSBEE-KEYYUXOJSA-N 451.203 4.236 0 40 JIAB CC1=C(C(=O)N(C)C)[C@H](c2ccc(Br)cc2)NC(=S)N1c1ccc2c(c1)OCCO2 28724901 IHHMJEHZPOEGAY-FQEVSTJZSA-N 488.407 4.018 0 40 JIAB Cc1ccc(NC(=O)Cc2ccc(NC(N)=O)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1 29596648 KCXUDKYYIGDDKK-UHFFFAOYSA-N 472.954 4.121 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cn2ccnc2)cc1)OCc1ccccc1 30563937 DZMNLVVPMBFIQZ-AREMUKBSSA-N 468.557 4.085 0 40 JIAB CC(C)CC(=O)Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 32931701 YRWXBYFFYFJJMC-UHFFFAOYSA-N 490.578 4.395 0 40 JIAB Cc1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 36619655 AVRXFIJLJHDTAG-HQQJGFCBSA-N 456.542 4.312 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 38754237 HCCIHONRHWCWJK-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB CC[C@H](C(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44904101 XPKVRLHVWVFLMU-FCHUYYIVSA-N 450.576 4.283 0 40 JIAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)Nc1ccc(Br)cc1 49002409 OCJHWROZDQWVGD-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB O=C(NCCc1cccs1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421086 VEWPPYKQCGAEQV-UHFFFAOYSA-N 482.606 4.428 0 40 JIAB O=C(CN1CCC(Nc2ncc(-c3cccs3)c(-c3nccs3)n2)CC1)NC1CCCC1 57740483 MEHXWUBGTCMQIR-UHFFFAOYSA-N 468.652 4.264 0 40 JIAB COC(=O)C(=Cc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1)C(=O)OC 59485142 IUBAPOQIWYAKQW-UHFFFAOYSA-N 469.715 4.420 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 67192363 JLLPBURMCSZGQR-UHFFFAOYSA-N 467.635 4.406 0 40 JIAB Cc1cc(C)nc(Sc2ccc(NC(=O)Cn3nnc(-c4ccc(Cl)cc4)n3)cc2)n1 72235821 KFKPHTFSGWRXEM-UHFFFAOYSA-N 451.943 4.190 0 40 JIAB Cc1noc(C)c1C12C[C@@H]3C[C@H](CC(CC(=O)Nn4c(S)nc5ccccc5c4=O)(C3)C1)C2 102223964 YYEFMJPCPXJRMP-IMWZJCIKSA-N 464.591 4.288 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 102650086 XAWZSMAJRRZWGM-NHUSPQTBSA-N 467.363 4.030 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222546661 SHCRFIODGUNMFM-GDBMZVCRSA-N 471.406 4.280 0 40 JIAB Cc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1C 222659020 OPGFLBUMZVHJHB-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 223202702 LAXOWITVOOBZSS-IAGOWNOFSA-N 477.399 4.169 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223376243 IAUZZBNZXMKLLK-HXUWFJFHSA-N 452.979 4.274 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 223513119 MEOBXGYLFNARJV-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB CC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224341389 BKOUYJSLKWIFFY-XMMPIXPASA-N 488.650 4.121 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1ccc(Cl)cc1 224673177 AFWICNLOJAGJBN-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224694463 PWZNBTJTBOSDMI-HSZRJFAPSA-N 498.023 4.296 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1Cl 225239778 KVKNFZPMNPNRCD-PKTZIBPZSA-N 484.025 4.452 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C 225494943 LWHIZCQEZPSFFB-MRXNPFEDSA-N 461.400 4.289 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 225746625 HEEMXYHMXZIYQA-QGZVFWFLSA-N 480.999 4.050 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1 257200317 ACVWHJYNZGYOFT-RUZDIDTESA-N 474.598 4.078 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)C[C@@H]1Cc1cccc(F)c1 257208742 BNLNVEYFEYRXRG-QHCPKHFHSA-N 496.579 4.011 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)c2ccc(Cn3cccn3)cc2)n1 257277299 NXHJSHGIBAQXQS-XMMPIXPASA-N 496.571 4.288 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C 260912191 AMZWWCAEUDLDCK-VWNXMTODSA-N 456.652 4.464 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cc(Br)ccc1O 408545281 XINDOHMPCVCHAY-UHFFFAOYSA-N 453.749 4.334 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 408560321 OMKFBOJBKXKWMC-KRWDZBQOSA-N 450.988 4.313 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 408594924 RGAGSOOXFCUQGY-SECBINFHSA-N 471.284 4.326 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 408613886 WVNIVJNCCFSTBP-OAQYLSRUSA-N 496.629 4.345 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408653299 FDAHYNRRQAKESH-PBFVBANWSA-N 486.446 4.036 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 408658478 OCVNHKTWIYABKW-JSZXIJHASA-N 464.304 4.482 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 409056676 HTSFDNCPCKDVAQ-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(C)cc2)n1CC 409127397 JHLFBQPRQQQFLK-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409137230 VYGJCTRHZRLXAG-HXUWFJFHSA-N 466.611 4.168 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccc2c(c1)OCO2 409158854 ZFCPBLDKROYWKO-FRKPEAEDSA-N 450.394 4.109 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409229916 AVYQPEVYQWWWLQ-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 503175743 MWWYSCQAJFBQDA-AGCYKOCUSA-N 480.564 4.433 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)n(C)n1 643565595 JSHFWQKZCIVRND-UHFFFAOYSA-N 480.653 4.153 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2ccc(F)cc2F)Cc2ccccc21 2037884936 KBASGJZYKZFWLR-UHFFFAOYSA-N 480.577 4.489 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 824206 HYLBSWZPMFDELW-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(C(C)(C)C)cs4)nnc12)OCO3 887113 JLBOWCXRLKCFNG-UHFFFAOYSA-N 455.565 4.404 0 40 JIAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1Br 915331 QDNFZTWHUVEDPI-UHFFFAOYSA-N 464.410 4.498 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl 941739 VGWWKZYRKLBZPF-FQEVSTJZSA-N 497.334 4.383 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 1329192 IJSBGFMSRALGEI-JOCHJYFZSA-N 484.618 4.204 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c3c(sc2n1)CCCC3 1332489 GOFKZOZMWFFLMF-UHFFFAOYSA-N 463.028 4.043 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2cn(C)c3ccccc23)NC(=O)c2ccccc2)cc1OC 1836798 VZUYFZOFIVDGBX-MOHJPFBDSA-N 483.568 4.325 0 40 JIAB CCOC(=O)C1=NN(c2ccccc2OC)[C@@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2437016 AJVZZDNJYOQHLL-HSZRJFAPSA-N 485.587 4.394 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C 2640872 QYCRQAMCWHSPLN-LJQANCHMSA-N 494.544 4.106 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC4CCCC4)n3N)c3ccccc3n2)cc1 2648142 VTYCJEQWGBJTLX-UHFFFAOYSA-N 458.591 4.333 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1 2660134 YEMXWZKFRAFLFU-UHFFFAOYSA-N 450.507 4.211 0 40 JIAB CCCN(CC(=O)Nc1ccc(C)cc1Br)CC(=O)Nc1ccc(F)c(F)c1F 2661683 ULJPKBZRMVCRCG-UHFFFAOYSA-N 472.305 4.464 0 40 JIAB COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)cc1 2686376 FMGJQVCVSIWDFC-QFIPXVFZSA-N 487.375 4.190 0 40 JIAB COc1ccc(-c2cnnn2-c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)cc1OC 3582388 QZPJXPCFAYDBKO-UHFFFAOYSA-N 468.469 4.310 0 40 JIAB CCc1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1 8431560 MIONKLYTTFVJFE-QHCPKHFHSA-N 472.585 4.150 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3cc(C)cc(C)c3)s2)cc1OC 8601159 QXBWBRQOSANHBJ-UHFFFAOYSA-N 453.564 4.050 0 40 JIAB O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(NC(=O)c2ccccc2Cl)c1 8607206 UWOFIRAZQNURMM-UHFFFAOYSA-N 480.933 4.291 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)n2N)cc1 8750453 LDAZJLSKYNSTNZ-SFHVURJKSA-N 486.601 4.189 0 40 JIAB C[C@]12C(=O)N(C3CC3)CC(=O)N1C[C@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 8789191 FMXJAWHDQWSVPY-KOSHJBKYSA-N 464.363 4.124 0 40 JIAB biogenic C[C@@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)C(=O)Nc1ccc(N2CCOCC2)cc1 8826398 LEVXIWLXXVGEIW-XUBOLADHSA-N 490.691 4.396 0 40 JIAB COC(=O)C1CCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccc(OC)cc2)CC1 8877755 PHNQEEHBIGAVSG-MHZLTWQESA-N 485.584 4.411 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 8994931 QOKRWXVCXBWAHB-VWLOTQADSA-N 492.551 4.334 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 9345974 WBSKDDGXOHHQTJ-IQDKPADRSA-N 493.585 4.179 0 40 JIAB O=S(=O)(NC[C@H](Sc1nnnn1-c1ccccc1)c1ccccc1)c1ccc(Cl)s1 9442014 IRVZWVZQZFZMQF-INIZCTEOSA-N 478.024 4.189 0 40 JIAB CCCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9501625 VWJIQBGNYRPGCP-IBGZPJMESA-N 466.397 4.067 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1 9671346 GZSVTKHPSISZSC-UHFFFAOYSA-N 492.645 4.451 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2-n2cccc2)cc1 9738151 MNAUAYMFDHEYRA-UHFFFAOYSA-N 453.955 4.375 0 40 JIAB COc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9741389 ZYVJHFPTQRPAPH-FQEVSTJZSA-N 465.980 4.364 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9750876 LOKXADQLIGVKRQ-INIZCTEOSA-N 479.558 4.370 0 40 JIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CC(=O)Nc2ccccc21 9788879 SGMJLMOOZNGDGO-CQSZACIVSA-N 458.547 4.227 0 40 JIAB O=C(CN1N=N[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21)Nc1ccc(Oc2ccccc2)cc1 9835841 AUJFICOXWHPAQO-VXKWHMMOSA-N 475.892 4.064 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)c(OC)c1 9845971 DILPHXWYRAEVPW-LHHJGKSTSA-N 456.495 4.296 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1 9857318 KHFFNNTYRKLSIY-UHFFFAOYSA-N 482.508 4.314 0 40 JIAB COc1cc(C)ccc1OCC(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9884095 UIQPFDYHJBDOCJ-CYBMUJFWSA-N 462.474 4.355 0 40 JIAB COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccc(Cl)cc3)n2C)cc1OC 10041512 RGSUGLWQJCZPEU-YRNVUSSQSA-N 458.971 4.108 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3ccccc3s2)cc1 10187484 FRWYNPKQWKCSKT-UHFFFAOYSA-N 451.573 4.394 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2C)cc1 10368885 XOPKEALMCASIQI-UHFFFAOYSA-N 465.575 4.495 0 40 JIAB C[C@H](Nc1nc(N2CCN(C(=O)c3ccccc3O)CC2)nc2ccccc12)c1ccccc1 12401948 NWBSMLNTDZLJPY-IBGZPJMESA-N 453.546 4.471 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(CC(F)(F)F)CC3)c3ccccc3n2)cc1OC 12579255 JZJBQLYGWNNEHV-UHFFFAOYSA-N 459.468 4.239 0 40 JIAB O=C(NC1CCCC1)C(=O)N(c1cnc2ccccc2c1)[C@H](C(=O)NCc1ccco1)c1ccccc1 12641161 LWFPHQHINMXXFE-SANMLTNESA-N 496.567 4.277 0 40 JIAB CCCCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)[C@@H](C)CC)cc1 12878765 DDUCALYSAOIHKI-IYCJUYGXSA-N 478.637 4.373 0 40 JIAB biogenic CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 13016996 OTEAIMLRUONTON-UHFFFAOYSA-N 499.677 4.396 0 40 JIAB CC1CCN(C(=O)[C@H](C)Sc2nc3cc(C(=O)O)ccc3c(=O)n2CCc2ccccc2)CC1 13045216 HAUZOMABRSMSCD-SFHVURJKSA-N 479.602 4.077 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)CC1 13071500 PYYKJEXGHGZBAA-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 13645343 QPNSTJPGMNGASZ-PNZYDNNZSA-N 486.618 4.397 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686298 AXQWIQXZMWUJON-OAQYLSRUSA-N 489.981 4.046 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3)(c3ccccc3)CC2)c1 14169733 OLGZJHHWZOXPLV-UHFFFAOYSA-N 462.571 4.250 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 14199471 UVSNJQBJFFXLCF-UHFFFAOYSA-N 465.575 4.246 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16011743 AEFPDQHBOGSGGK-DDOIHHOZSA-N 489.881 4.098 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccccc1I 16449315 GLNVJZDPJUZZKQ-UHFFFAOYSA-N 465.360 4.408 0 40 JIAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O)c1ccccc1F 19939301 PISYVEUQJVATJO-HSZRJFAPSA-N 455.411 4.303 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccc(F)cc2)cc1 20049765 OKHQJLKTEFVVLV-UHFFFAOYSA-N 470.566 4.387 0 40 JIAB Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1N[C@@H]2c1ccc2c(c1)OCO2 21524925 HSPHRFHFPPBWLE-XMMPIXPASA-N 492.535 4.247 0 40 JIAB CC[C@H](c1nc2c3c(C)c(C)n(-c4cccc(OC)c4)c3ncn2n1)N1C(=O)c2ccccc2C1=O 21801313 HNJRHINPALUKFE-OAQYLSRUSA-N 480.528 4.441 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254445 PQZGOYWFZYTSCB-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(CC)cc3)cnc3ccc(OC)cc23)C1 22573999 PUNZGCNOQQJZBO-IBGZPJMESA-N 482.602 4.418 0 40 JIAB O=C(NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(Br)cc1 22716825 DOMWWEMXYLLMBW-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853658 KDUISBYUJCZVPS-MRXNPFEDSA-N 468.501 4.052 0 40 JIAB CCOc1cc2c(cc1NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)O[C@@H](C)C2 22959102 OZHSMARHXCSXAX-LBPRGKRZSA-N 496.372 4.062 0 40 JIAB CCc1cccc(CC)c1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O 23109042 KKLLHKYPYVLGLT-UHFFFAOYSA-N 477.590 4.477 0 40 JIAB C[C@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)csc2C1 25055806 AMDVEFFGACLERN-AWEZNQCLSA-N 472.554 4.038 0 40 JIAB COc1ccc(-c2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)ccc2OC)cc1 25346787 NCKUPAANAQOWLB-SFHVURJKSA-N 486.615 4.472 0 40 JIAB NC(=O)N[C@H](CC(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1 25853845 LEGZNNAWRMOPMP-OAQYLSRUSA-N 477.948 4.446 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3F)C3CC3)ccc2Cl)C[C@H](C)O1 26393767 YRQZCRKGDDTBCR-HOTGVXAUSA-N 480.989 4.082 0 40 JIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 28228630 MLCQHUMSWHLAFQ-QPPBQGQZSA-N 455.551 4.352 0 40 JIAB CCOc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)Nc1ccc(C(N)=O)cc1 33013293 DZZCZOYDFQXZSY-UHFFFAOYSA-N 472.501 4.227 0 40 JIAB COc1cc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)cc(OC)c1 33068039 JDLBMOSUJLQZDY-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(Cl)cc1 35377890 CAAQFARRFSPOCB-KRWDZBQOSA-N 457.943 4.365 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35633381 BIRDAOLMKXRIRL-WOIUINJBSA-N 462.399 4.498 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 35725419 VWVGBABUYQMFDD-INIZCTEOSA-N 483.402 4.304 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1 44839408 SVOHMQYCJZALRV-UHFFFAOYSA-N 467.447 4.063 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCC1 44874431 USUKVPBRCNQDAQ-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB O=C(c1ccccc1F)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1 44974511 GJKHFTCHJNQERD-UHFFFAOYSA-N 491.544 4.276 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 46769022 WAQZIBYDEZTLMU-PKOBYXMFSA-N 495.041 4.416 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)N1CCc2ccccc21 57424971 JSEDATAUSZZBEL-UHFFFAOYSA-N 451.548 4.327 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(F)cc1 59600058 KDGXUMCROZMITF-YPKVGQCMSA-N 484.552 4.075 0 40 JIAB COc1cc(/C=C/C(=O)N[C@@H](C)C(=O)O)cc(Br)c1OCc1ccccc1Cl 62715927 NJBZTZPRCRARDI-GUOLPTJISA-N 468.731 4.293 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1OC 67260912 NBGIORPDDDZYRX-IBGZPJMESA-N 474.561 4.065 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O 67289334 IYRCVNCVPBHSLN-UHFFFAOYSA-N 495.333 4.284 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)Nc1ccc(F)cc1F 71326911 QLMKULRYZCPSKJ-UHFFFAOYSA-N 487.260 4.245 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc(OC)c3c(c2)OCO3)cc1 85876661 QCBIFBDKHRVSIZ-MRXNPFEDSA-N 488.448 4.353 0 40 JIAB biogenic COc1ccc(CCN2C[C@H](C(=O)Nc3nc(-c4ccc(C)cc4)cs3)CC2=O)cc1OC 89641128 HGRCDWSJUCOZRG-LJQANCHMSA-N 465.575 4.165 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1Cc1ccccc1 101071546 LMSKLLAADBTPBF-FKBYEOEOSA-N 463.331 4.496 0 40 JIAB CCn1/c(=N\C(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)sc2ccccc21 101239292 CXAZAHXMASCTKX-PQAIFJIUSA-N 457.621 4.130 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1OC 103031913 WLIASRLROWGXHZ-BZLDKRAPSA-N 458.580 4.059 0 40 JIAB COc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 108977322 WQDZFSJEVXYHPV-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB C[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222990285 PTKAEUTWCLZEID-INIZCTEOSA-N 450.551 4.267 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114477 IWOBODATJUGMME-VGSWGCGISA-N 474.623 4.005 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223504728 LFZATROLQPOHPV-BDYUSTAISA-N 476.548 4.270 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccccc1)S(C)(=O)=O 223665178 CESBVELRDCYDCW-KRWDZBQOSA-N 462.622 4.014 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(Cl)c1 223715564 VLROWPINEJNWDL-UHFFFAOYSA-N 464.374 4.384 0 40 JIAB C[C@H](Oc1cccc2c1CCCC2)C(=O)NCc1nc(-c2cccc(Br)c2)no1 223731019 BOZYUXNFMDBJIV-AWEZNQCLSA-N 456.340 4.462 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3Cl)S(C)(=O)=O)cc2)cc1 224671201 BQEGDJYDELZQTQ-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB Cc1cccc([C@H](NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c1 225030702 YYQIDNYWABXERX-UZUQRXQVSA-N 458.530 4.334 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225526114 ZEJVKKWKAGSITP-KSNOWIBYSA-N 475.618 4.063 0 40 JIAB COc1ccc(CCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NCC(C)C)cc1OC 225672797 VAIZROIZUCDTCA-SFHVURJKSA-N 461.002 4.479 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 225737221 NZZPEALJDRSCNF-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225798228 UECKGYYBNIVITE-UHFFFAOYSA-N 474.991 4.252 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)CC(C)(C)c1ccccc1 225848375 UZQVQXVKCKYAEQ-HXUWFJFHSA-N 472.651 4.285 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257256287 KKVIFOROCYZNKD-FBZFJNBBSA-N 482.577 4.379 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260916500 JEBKTLCZXAPBTP-NLSFWIRASA-N 463.559 4.500 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1OC 408552260 KUOGNTPAUXOPGW-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)CCc2ccccc2)cc1NC(=O)c1ccccc1F 408582931 GDUMUQQYLLJNEU-KRWDZBQOSA-N 456.539 4.386 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)sc(C)c1C 408637913 NXYQJJOPIATACU-UHFFFAOYSA-N 491.591 4.263 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408669716 RVBBDXQJZIAUAA-FKAWQAEISA-N 486.568 4.106 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1OC 408700631 JFAODBGOKRJXSU-UHFFFAOYSA-N 452.960 4.030 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 409122685 AVZLHHSTACTKSY-CQSZACIVSA-N 465.333 4.315 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 409339712 LABVHEKBORDUPU-KRWDZBQOSA-N 451.596 4.469 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 409358653 MYYYRTNIKGSPMR-UHFFFAOYSA-N 477.384 4.204 0 40 JIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 524731565 CBUZHNYWLVBOAM-VUBSUSDNSA-N 465.421 4.365 0 40 JIAB biogenic COc1ccc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1cccn1 585270644 HOKQMAUSPOFHPA-AREMUKBSSA-N 486.012 4.338 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3nccn3C(C)C)CCCC[C@H]12 2037981048 RWLRKBQHAKKHCY-DNQXCXABSA-N 454.615 4.149 0 40 JIAB Cc1c(CN(C)C(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cnn1C 885380 ZYXJHYZFXVYAIR-UHFFFAOYSA-N 461.513 4.054 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 913953 YJWFDJHOCFROSI-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1 959946 NDLOFVBNOPRUKK-UHFFFAOYSA-N 489.915 4.157 0 40 JIAB O=C(Cn1cc(/C=C2/C(=O)N(Cc3ccccc3Cl)C(=O)N=C2O)c2ccccc21)N1CCCC1 1131284 SYQXDPGPZMHNRB-DEDYPNTBSA-N 490.947 4.419 0 40 JIAB CCCNC(=O)c1cc2ccc(OC(=O)COc3ccc(OCc4ccccc4)cc3)cc2oc1=O 1907129 UMGARKNAHKXVPP-UHFFFAOYSA-N 487.508 4.496 0 40 JIAB Cc1c(NC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)c(=O)n(-c2ccccc2)n1C 2659084 KWLRTXVRAXMWNF-UHFFFAOYSA-N 489.532 4.313 0 40 JIAB CCC[C@H](CNC(=O)COC(=O)[C@H]1COc2ccccc2O1)c1ccc(Cl)cc1Cl 2663317 QEZRRYXBKJUCSV-JLTOFOAXSA-N 452.334 4.377 0 40 JIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3351349 RISZXTRDNDBOAE-FQEVSTJZSA-N 497.551 4.208 0 40 JIAB Cc1cc(C)cc(N(CCC(=O)Nc2nnc(C)s2)S(=O)(=O)c2ccc(Cl)cc2)c1 3352722 CRXBRVDAPABEMK-UHFFFAOYSA-N 465.000 4.341 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 6078299 PXYLVLYZJCFGDV-UHFFFAOYSA-N 494.661 4.472 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCO3 6446409 MBONVTMWDRSOBH-UHFFFAOYSA-N 496.972 4.344 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(F)c4)c(=O)n32)cc1 8432520 WVKXMFWEUXEKOH-OWXSRONMSA-N 499.567 4.022 0 40 JIAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 8590032 OKQDAEMTMQPCMU-DEOSSOPVSA-N 466.331 4.465 0 40 JIAB CCn1c(SCc2ccccc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 8672188 HLZSJIILXCRLHP-UHFFFAOYSA-N 472.636 4.167 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)c1 8829291 SGZXYBKDVXNOAU-HSZRJFAPSA-N 461.591 4.490 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n[nH]2)cc1C 8845276 VKSXXTGXHXTCEP-QGZVFWFLSA-N 468.579 4.215 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2C[C@H]2CCCO2)cc1 8893656 PJSSOTAPKZEHHF-JOCHJYFZSA-N 464.591 4.352 0 40 JIAB CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 9089579 NLOKAXFYNVMOGE-UHFFFAOYSA-N 484.387 4.356 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N[C@H](CCCCNC(=O)OCc1ccccc1)C(=O)O 9232795 ZQHXBNAFVYFISO-GOSISDBHSA-N 483.348 4.038 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1Br 9237786 UPVJZBUPORNUKC-IAGOWNOFSA-N 494.802 4.409 0 40 JIAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)s1 9284496 JJDOJQKNTARGLS-UHFFFAOYSA-N 495.928 4.247 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccccc1 9288449 BGBIHZWBEMWGMF-UHFFFAOYSA-N 453.520 4.097 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2cccc(Cl)c2)CC1 9468940 GOMPXRWAUGNUAK-UHFFFAOYSA-N 482.005 4.054 0 40 JIAB CSc1nc2nc(C)c(CC(=O)N(CCc3cccs3)Cc3cccs3)c(C)n2n1 9513109 FQVGBBRLKCZWHM-UHFFFAOYSA-N 457.650 4.400 0 40 JIAB CN(C)S(=O)(=O)c1ccc2oc(SCc3cc(Cl)c4c(c3)OCCCO4)nc2c1 9779702 JRWCSDKSABYJCN-UHFFFAOYSA-N 454.957 4.185 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1N1CCOCC1 9781196 RHKKIXITAOXGPU-UGKGYDQZSA-N 477.634 4.087 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(COc2ccc(Cl)cc2)n1C 9783319 KJDITFSGZISVLI-UHFFFAOYSA-N 474.011 4.408 0 40 JIAB COc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3F)n3nc(C)nc3c2cc1OC 9838725 ZRHQHNSSBDLSKR-UHFFFAOYSA-N 461.906 4.126 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)c(F)c1 9859981 SYZHKYLFLRRPAG-UHFFFAOYSA-N 473.552 4.122 0 40 JIAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 10252478 WCNNRRCOASTHQF-AWEZNQCLSA-N 470.360 4.040 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 10445435 PDMSTSQCUUOGQD-UHFFFAOYSA-N 491.613 4.393 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)cc1 10627904 RIEQRVXAFROCOX-UHFFFAOYSA-N 476.352 4.055 0 40 JIAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nc2ccccc2[nH]1 10958476 BFUSDOSFRZXUHH-OAQYLSRUSA-N 472.586 4.006 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc(-c2ccccc2)n1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 12475189 XCEBIVNIRRWFQC-AREMUKBSSA-N 498.587 4.465 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)N[C@H](CC(=O)OC(C)C)c3ccccc3Cl)c(C)n2n1 12577843 KQXFCPLEJFRWDF-LJQANCHMSA-N 490.029 4.248 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(Nc4ccc(C)c(S(N)(=O)=O)c4)c23)cc1OC 12606000 ALBLZJWTKFENKX-UHFFFAOYSA-N 470.576 4.383 0 40 JIAB Cc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1 12629699 VLOPGAIAVOOLFP-SJJVXOANSA-N 450.563 4.333 0 40 JIAB Cc1ccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c(C)c1 12709321 BEBLIUZHCNMPPA-UHFFFAOYSA-N 497.665 4.110 0 40 JIAB COc1ccccc1CN(C)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 12784503 VDRBBICVEFMFFA-UHFFFAOYSA-N 451.596 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1 13141942 WLHMFZPEPZYLCB-UHFFFAOYSA-N 485.602 4.103 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499508 WVBHGHSMFQPRCN-QFIPXVFZSA-N 454.619 4.002 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1 13501762 KUYTVGSKHIGEAD-XMMPIXPASA-N 494.617 4.478 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)C1CCCCC1 13564433 YVUOYJRRHLNGBW-QFIPXVFZSA-N 455.624 4.295 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 13673753 QGBWIKNJBBJTPL-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc(OC)c1OC 14271148 WGURZGXLSLLMHF-UHFFFAOYSA-N 459.749 4.255 0 40 JIAB C[C@H](OC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 16097214 ONUAOBPWFXBNIA-ZDUSSCGKSA-N 499.495 4.287 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)c2ccccc2NS(C)(=O)=O)cs1 16670126 LZXKUQPXIABRSI-UHFFFAOYSA-N 497.392 4.310 0 40 JIAB O=c1[nH]nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n2nc(-c3ccco3)cc12 16844182 FFVPCCLAJQHOHO-UHFFFAOYSA-N 460.397 4.039 0 40 JIAB CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 19931881 QQZMSNZAFGTNKL-UHFFFAOYSA-N 483.453 4.352 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 19934255 IBXNEOBNSAVDOL-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB COc1ccc([C@@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1 20193392 AJTMWWHJGXMIEL-VWLOTQADSA-N 479.646 4.325 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1Cl 20450747 XAJSWSJUTSPOPD-LJQANCHMSA-N 452.960 4.008 0 40 JIAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)cc(=O)n12 21632945 RXEAGCLMOKYNIB-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22431620 LIYZOEPWSCEBDU-GOSISDBHSA-N 486.565 4.224 0 40 JIAB Cc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 22531156 PWGWUJDEFCEQBH-UHFFFAOYSA-N 493.467 4.048 0 40 JIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 22699456 LZWGVMRDWPWVKR-UHFFFAOYSA-N 482.540 4.445 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1 22854735 KUXVAJQCQGQTBH-HSZRJFAPSA-N 477.634 4.365 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 24217989 FWBXEHJWITXKMX-FQEVSTJZSA-N 496.614 4.284 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)cccc2c1=O 30031679 VOKBRGMQBPDRJD-UHFFFAOYSA-N 457.511 4.339 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@H](c3ccsc3)N(C)C)cc2)c1C(F)(F)F 30636952 IMVHPGZFHFRFOL-GOSISDBHSA-N 480.512 4.162 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)ccc1Cl 30862741 SMORMEHSNXGVIC-UHFFFAOYSA-N 488.924 4.470 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)cc1Cl 32450333 VTJUASOUKBXSLA-GFCCVEGCSA-N 450.720 4.053 0 40 JIAB COCCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nc2sc3c(c2c1=O)CCC3 32691752 OXQSTGNBKBCWGP-UHFFFAOYSA-N 496.639 4.108 0 40 JIAB O=c1ccc2cc(S(=O)(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)ccc2o1 32759071 SBHSSXZPDHMKSW-UHFFFAOYSA-N 455.513 4.021 0 40 JIAB O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)Nc1cc(F)ccc1Cl 33301405 ANQIRCUXIJQTEM-UHFFFAOYSA-N 475.952 4.466 0 40 JIAB COc1ccc(N2CN(Cc3cccnc3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1 38829977 XAJOAMWYYXELRA-UHFFFAOYSA-N 453.546 4.115 0 40 JIAB CCOc1ccc(-n2ncc(C(=O)NC[C@H](c3ccc(OC)cc3)c3c[nH]c4ccccc34)c2C)nn1 40040008 HJCRNKLMDKQWGI-HSZRJFAPSA-N 496.571 4.421 0 40 JIAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccccc1 40396316 KZUDJJYJWLTXFQ-UHFFFAOYSA-N 475.508 4.322 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 44441144 KLBNPQZWRZYGSE-IBGZPJMESA-N 480.615 4.317 0 40 JIAB COc1ccccc1CNC(=O)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1 45922797 WMEVMGJISOBPJZ-UHFFFAOYSA-N 452.555 4.308 0 40 JIAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641617 VPAQAAGAAMJUNL-XMMPIXPASA-N 478.572 4.070 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3cccc(Cl)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67319799 YXGMFQBHYDQQCE-UHFFFAOYSA-N 456.930 4.223 0 40 JIAB O=C(NCCc1nc(-c2ccncc2)cs1)c1cnn(-c2ccccc2F)c1-n1cccc1 78729571 LSKYGJJGYXYGBJ-UHFFFAOYSA-N 458.522 4.293 0 40 JIAB O=C(C[C@@H](c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96114168 HKINTJMYLSJRRE-FQEVSTJZSA-N 471.509 4.252 0 40 JIAB biogenic O=C(CSc1nncn1Cc1ccco1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 105430089 QMPORCFLSRMDTA-UHFFFAOYSA-N 468.560 4.078 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1F 205914261 IPPNDWGFABADLB-FYJGNVAPSA-N 470.522 4.072 0 40 JIAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222939202 ANOFVVNTUUXHJH-LEWJYISDSA-N 465.531 4.367 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2cccc(Cl)c2)cc1 223837769 VGFQHDVJANEJGC-GOSISDBHSA-N 472.994 4.464 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224206614 SECUCGNPXLPSOH-SFHVURJKSA-N 485.433 4.039 0 40 JIAB CC[C@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417947 RIIQSJDKBUUZCZ-QHCPKHFHSA-N 495.041 4.176 0 40 JIAB CSc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O 224881154 IGCRKGOKLLPHTO-UHFFFAOYSA-N 484.643 4.492 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1Cl 225234397 PONOZWRNNZKNDM-YADHBBJMSA-N 469.998 4.442 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1Cl 225239850 KVKNFZPMNPNRCD-DHIUTWEWSA-N 484.025 4.452 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1cccc(C(F)(F)F)c1 225316818 XKDHHCJLZMCSLC-UHFFFAOYSA-N 466.456 4.356 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC(C)C)c(Br)c1 225588203 UWKWSZWTELGAOP-MRXNPFEDSA-N 479.390 4.471 0 40 JIAB C[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225627561 YFMVQHAOFOKNTA-LBPRGKRZSA-N 470.498 4.017 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)c1ccccc1 225776122 WQANVOOLVCZLEL-UHFFFAOYSA-N 464.572 4.424 0 40 JIAB CN(CC(=O)Nc1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 225869347 LVQUUXBOGLFYCW-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB Cc1ccc(CN(CC(=O)N(C)Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 226014375 LQIFKKQOYXQWRB-UHFFFAOYSA-N 454.567 4.292 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1C 408546040 PMMKSRSTKUHGJO-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2F)cc1 408577067 IDXXRPUKTIHBDU-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1C 408615938 UPBLJZVOKXDIPJ-HXUWFJFHSA-N 459.521 4.364 0 40 JIAB COc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(OC)cc1Cl 408619066 LOLHEXKZTIKSMJ-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1 408630123 NZOBISAVHZYROZ-UHFFFAOYSA-N 479.602 4.357 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3)c(Cl)c2)cc1 408635500 CJTDNSYCRVLGMU-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@@H]21 408672997 WBCSIFJTSUFIEH-RUHLTRSKSA-N 478.932 4.000 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Br)cc2Cl)nnc1-c1ccc(Cl)cc1 409098122 NKKSWQAVVQAGCN-UHFFFAOYSA-N 473.183 4.459 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409123522 GURINQQCEHDKSM-ROUUACIJSA-N 451.596 4.067 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)c1 409136127 SLMPEGFVKOSPJE-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB COc1cc(Br)c(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 409161269 LYIRYSQZJJODCA-KRWDZBQOSA-N 454.317 4.412 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 409355741 KQQMOWZMFYFZRR-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4cccc5[nH]ncc45)C3)c2)nc(C)n1 585261989 LBBAQYOZXHVUQK-IBGZPJMESA-N 456.550 4.045 0 40 JIAB COc1ccc(C(=O)N2CCC3(CCCCOCCN(C)C(=O)c4ccccc4OC3)CC2)cc1 643579819 LXAGQHLOOPSVNM-UHFFFAOYSA-N 480.605 4.269 0 40 JIAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccccc4Cl)c(=O)c23)cc1OC 646357 RPQBQNPISHSRFB-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 832076 KWXLGUMBULROMI-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)cc2c1 914446 QBIPNPRSBJRITB-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB COc1cc(S(=O)(=O)N(CCC2=CCCCC2)Cc2ccc(Cl)cc2)ccc1-n1cnnn1 934156 MLRZNAZTNFXXKL-UHFFFAOYSA-N 488.013 4.406 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(C)cc4)cc3C2=O)cc1 990568 MUYUZFMCISLSIQ-UHFFFAOYSA-N 471.465 4.012 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(CO)c3ccccc32)c(Br)c1 1060778 XVIJLUFNOAVIOR-QQNJPBSNSA-N 474.354 4.301 0 40 JIAB COc1cc(-c2noc([C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC 1364162 ZRZZXIAUOQILFF-HNNXBMFYSA-N 457.914 4.436 0 40 JIAB O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)N1Cc1ccc(Cl)cc1 1786190 ZXGXTPGSHCAODW-UHFFFAOYSA-N 473.097 4.376 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(F)cc1)c1cccc2nsnc12 2425022 CDFTULTVRXHDFW-UHFFFAOYSA-N 452.496 4.318 0 40 JIAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 2681510 PXMPQJZNUBNLSR-VLOXRPPESA-N 482.602 4.048 0 40 JIAB CCN(CCO)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1 3171191 MAJHEFVWBDIBDR-UHFFFAOYSA-N 469.592 4.054 0 40 JIAB COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)cc1 3223936 TUHVJKVLXPVKFM-UHFFFAOYSA-N 479.330 4.401 0 40 JIAB COc1cc(CCC(=O)OCC(=O)c2cc(C)n(Cc3ccco3)c2C)cc(OC)c1OC 3309397 HKDSIBQIWDFRPG-UHFFFAOYSA-N 455.507 4.131 0 40 JIAB COc1ccccc1CNC(=O)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1 8706615 BOLNVBKMMSTQMP-UHFFFAOYSA-N 462.930 4.147 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)CC2)c(F)c1 8727159 LYXBUUIQIZHWRU-RUZDIDTESA-N 473.548 4.238 0 40 JIAB COc1ccc(CN2C(=S)N(C3CCCCC3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 9076084 PFWOBEXWGAVQOD-QFIPXVFZSA-N 451.592 4.354 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9223339 YNOWRPMTAKNKAS-HXUWFJFHSA-N 493.903 4.152 0 40 JIAB CC(C)Oc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9291749 JUDRDPJXPIHJSS-LJQANCHMSA-N 466.397 4.066 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cccc(OC)c21 9393175 KNIZUTVRUQYVJU-NGKHFMBDSA-N 487.647 4.139 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)CCCC2 9462696 SEMHBJWOPFAAIH-JRPXNJEYSA-N 481.596 4.433 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)n1 9466155 HWFRKNPCUKTSNA-UHFFFAOYSA-N 455.533 4.381 0 40 JIAB CC(=O)Nc1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)ccc1O 9512686 COBPPJBQNBPEIP-UHFFFAOYSA-N 488.525 4.302 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)oc1ccccc12 9671568 XTEQHCCIXZGIBO-UHFFFAOYSA-N 481.526 4.249 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)C(F)F)cc1 9672183 JPQDYLBKCYSXIJ-FQEVSTJZSA-N 455.486 4.273 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 9744831 XXSLFNNKZYNOML-LJQANCHMSA-N 470.529 4.143 0 40 JIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4cc(S(C)(=O)=O)ccc4Cl)cc3c2C1 9884538 GVZNRSWWWRBDDA-ZDUSSCGKSA-N 474.966 4.145 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl 9963511 STSODCKMZHTJGK-UHFFFAOYSA-N 496.976 4.269 0 40 JIAB C[C@@H](NC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9968881 FDCXELAQRLLXTC-HXUWFJFHSA-N 465.557 4.097 0 40 JIAB COc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cc1 10219447 LIDYHZKJCVSNLB-UHFFFAOYSA-N 496.054 4.025 0 40 JIAB C[C@@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)ccc2O1 10298778 KBQRPYHWAJHAPX-XMSCMFJESA-N 454.482 4.255 0 40 JIAB COC[C@H](C)n1c(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 10420176 WVFMMFQQLXJDDY-ASMVTZPNSA-N 455.624 4.170 0 40 JIAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 10737431 HDYSKDJUMSPJDY-UHFFFAOYSA-N 486.956 4.368 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(OC)cc1OC 11119288 YIDXDJBGWXMFBT-UHFFFAOYSA-N 452.532 4.081 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 11696135 LHKXHNZNVDVWEI-LJQANCHMSA-N 476.558 4.027 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(Cl)s4)ccc1c23 12466092 SWDKTIKEXIYERG-QGZVFWFLSA-N 490.006 4.327 0 40 JIAB COC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@H](C)C2)sc(Br)c1-c1ccccc1 12625263 UNFWEMVYIJFSJW-BETUJISGSA-N 467.385 4.012 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@H](C)NC(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 12739376 DKUCUJMEPIQONW-SFHVURJKSA-N 450.579 4.233 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)NCCc1ccc(C(F)(F)F)cc1 12753287 NEDODRWGQZWXHF-UHFFFAOYSA-N 458.278 4.257 0 40 JIAB CC(=O)Nc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccc(Br)cc3)o2)c1 12793742 SMPDPSMMCCQUSR-UHFFFAOYSA-N 463.353 4.454 0 40 JIAB COCCCn1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCC3 12805628 ZKRAKLGNGFOXOT-UHFFFAOYSA-N 492.066 4.387 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1C 13030950 OJYGZOMGNODUDH-MHZLTWQESA-N 484.604 4.380 0 40 JIAB COc1ccccc1NC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083573 KUHZAYMGNJGUQD-INIZCTEOSA-N 493.955 4.049 0 40 JIAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2ccccc2c1=O 13101811 WQQDTEQZJFDOOE-AWEZNQCLSA-N 476.396 4.406 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(Cc2cccs2)n1C1CC1 13113335 UBFPWZFHMPPQOU-AWEZNQCLSA-N 453.593 4.121 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1 13368218 LTEJFLRXSWVJSZ-UHFFFAOYSA-N 452.511 4.320 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494970 QCKMFKGKSMXCTF-ZEQRLZLVSA-N 490.583 4.295 0 40 JIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1)OCCO3 13503656 MHLAGNDJZUAYEH-UHFFFAOYSA-N 465.575 4.136 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3cccc(C)c3C)CC2)cc1 13504917 LCUDVJCISKHBIL-MHZLTWQESA-N 468.605 4.258 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506425 UFSMRLVSAYUTPE-QHCPKHFHSA-N 465.575 4.294 0 40 JIAB Cc1cccc(CCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 13669128 NAZRPDPAZCOHCO-UHFFFAOYSA-N 463.814 4.470 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13679955 DDMWEOXLHZFHJR-QFIPXVFZSA-N 456.951 4.497 0 40 JIAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCC(c1ccccc1)c1ccccc1 13692523 RDNIKYAABZABAR-UHFFFAOYSA-N 467.569 4.450 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1F)c1cccc(Cl)c1 13847484 VWGZCYRHXOFBSC-UHFFFAOYSA-N 463.756 4.427 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)O)c1 14009329 MDVFJSDGXRDOQF-LPYMAVHISA-N 472.497 4.374 0 40 JIAB CCc1ccc(OC[C@@H](O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)cc1 14290140 KUMHFFVUWIEUPL-FQEVSTJZSA-N 450.560 4.013 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1 15020386 MYARMSDWGUYRGM-CALCHBBNSA-N 486.569 4.399 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3C)nc2s1 15772475 XYMSKIIUKZMVGP-UHFFFAOYSA-N 462.531 4.021 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(I)cc1 16401064 OGUJCGBKONTIBX-UHFFFAOYSA-N 476.236 4.399 0 40 JIAB COc1ccc(-c2nc3c(n2C(C)=O)SC(c2ccc(OC)c(OC)c2)=NN3C(C)=O)cc1 16778015 SATMYMGXEOXREA-UHFFFAOYSA-N 466.519 4.056 0 40 JIAB COc1ccc(-c2c(-c3ccc(OCCN4C[C@H](C)O[C@H](C)C4)cc3O)n[nH]c2C)cc1OC 17058595 WSJUCSXIMJRREC-CALCHBBNSA-N 467.566 4.263 0 40 JIAB Cc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 19810060 LRQWBBVSBGCSAN-QGZVFWFLSA-N 482.338 4.055 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1OC 19820293 HURTZTZXLUZIHR-ZEQRLZLVSA-N 455.514 4.360 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 19820519 QCZJAJXGZAIUAN-CLJLJLNGSA-N 499.567 4.499 0 40 JIAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc(OC)c(OC)c3)nc2s1 20582894 IQSALJJMNHSWSB-UHFFFAOYSA-N 482.587 4.275 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2nc3c4cc(F)ccc4n(Cc4ccccc4)cc-3c2=O)cc1 20937273 RDECNROZPWKHSY-UHFFFAOYSA-N 498.514 4.306 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n21 21797420 JSXOCDDZMJNSHC-UHFFFAOYSA-N 453.955 4.499 0 40 JIAB COc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1OC 21797756 ATWQQUDKVNHJKI-UHFFFAOYSA-N 479.562 4.034 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(Cc3ccccc3)CC2)sc2c1CC[C@@H](C)C2 22920714 MIKSVMKRCAABTA-MOPGFXCFSA-N 469.651 4.194 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3F)c12 23128229 QBPSGDSFUYLOHS-QGZVFWFLSA-N 464.522 4.158 0 40 JIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(CCOc2ccc(Cl)cc2)CC1 23983569 MDPDJSKUVHBSGR-UHFFFAOYSA-N 479.993 4.244 0 40 JIAB Cc1ccc(C(=O)C2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)CC2)c(C)c1 24452672 RQQDKGODJQLZAO-UHFFFAOYSA-N 470.525 4.428 0 40 JIAB COc1cccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)c1 32674588 QNTIUEQIICJVJL-UHFFFAOYSA-N 492.597 4.259 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCC2=O)cc1 32787170 DFINULINBWIKKV-UHFFFAOYSA-N 471.513 4.115 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2)c(C)c1 33447541 FRQUWIBBMAXQNF-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc3nc(C)cc(C)n23)cc1 33454147 DATMGSIKFJSZMM-JOCHJYFZSA-N 472.574 4.220 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 36440978 RBNPLDIENPRVTP-UHFFFAOYSA-N 467.566 4.152 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1cccc(OCc2ccccc2)c1 38752607 YPIPHDWQVLENHQ-UHFFFAOYSA-N 454.548 4.213 0 40 JIAB CCc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4ccc(OC)c(OC)c4)no3)n2)cc1 40454488 RXJOBIWXCHKASY-UHFFFAOYSA-N 450.520 4.359 0 40 JIAB Cc1cc(C)cc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1 41086149 VUAVDEYXWUMLNC-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44948697 KJCUCQAANMSRDB-KKSFZXQISA-N 483.030 4.415 0 40 JIAB O=C(NCc1cc(F)cc(F)c1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421163 WBQSAZSBOYEXFC-QGZVFWFLSA-N 480.540 4.463 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)c(OC)c1 67286730 DCCUAOKNCQZTHA-SANMLTNESA-N 491.588 4.054 0 40 JIAB Cc1ncc(CNCc2ccc3c(c2)OCO3)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12 95475343 RFMJONKBABIXOG-UHFFFAOYSA-N 458.470 4.157 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 101164816 BRZMFWCTCZHFAY-LJQANCHMSA-N 457.987 4.326 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 102949496 NMRMDEFPEGIYCU-DNVJHFABSA-N 474.538 4.246 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c(OC)c1 108071266 VQDFJXFGMKSJDJ-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1 145473332 RKELRSZEYUDMKI-LJQANCHMSA-N 477.948 4.027 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 216343027 CVJSINXZRFUALV-UHFFFAOYSA-N 495.004 4.422 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 222659204 OTWPIYFPVOFRNG-AWEZNQCLSA-N 470.356 4.270 0 40 JIAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222727287 KNZAQNZKBUNYGC-IBGZPJMESA-N 466.965 4.461 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 222890242 PBHNIZWQVKHHTQ-OAQYLSRUSA-N 456.995 4.351 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCC2 223215021 ASJSBEIYGBTXID-KRWDZBQOSA-N 461.027 4.248 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1OC 223225854 GUGSJMBGIUITHN-DEOSSOPVSA-N 460.574 4.159 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](CC)C(=O)NC)c(Br)c1 223227206 TVYOLTKVLVHHNS-IBGZPJMESA-N 465.363 4.083 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223837250 UZKUGZDOFUMKMI-GOSISDBHSA-N 465.015 4.059 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 224067464 STBUGYZLXQBECI-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1C 224208172 PZIFMMVCDFMHAI-LJQANCHMSA-N 499.460 4.347 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224387070 HXLSVXRVCPDBDR-QHCPKHFHSA-N 486.678 4.154 0 40 JIAB CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O 224573998 SKPIQDJWIDOGCE-UHFFFAOYSA-N 470.953 4.377 0 40 JIAB COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224766366 WIKADAHYJBCGPY-UHFFFAOYSA-N 458.967 4.099 0 40 JIAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225749925 BRKXVTKCTSBLJR-GOSISDBHSA-N 468.600 4.166 0 40 JIAB CCCCOc1ccccc1C=c1sc2nc(-c3ccccc3Br)nn2c1=O 254385778 IKYUINZRNDBJPT-UHFFFAOYSA-N 456.365 4.307 0 40 JIAB O=C(Nc1ccc(Cl)cc1)c1cnn2c(O)cc([C@@H]3CCN(C(=O)c4ccc(F)cc4)C3)nc12 257251678 JRRFDVKEUVSYNZ-OAHLLOKOSA-N 479.899 4.109 0 40 JIAB CCN1CCC[C@@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 257265028 LWZDBUVFMQXUJP-HSZRJFAPSA-N 454.586 4.441 0 40 JIAB CCCc1cc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)no1 257282096 OSHYLDOBUYMOIT-XXKTVHSTSA-N 468.550 4.396 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC(Cc2ccc3ncccc3c2)CC1 257298945 ROACTSUZLOCLNH-UHFFFAOYSA-N 459.590 4.041 0 40 JIAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257301999 SAXWSEKYQAGQSM-DIINWTLSSA-N 458.599 4.456 0 40 JIAB CN1CC[C@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4ccccc4Cl)CC3)cn2)C1 257310114 UDTHJZRIOKHAGB-IBGZPJMESA-N 466.973 4.015 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 260746067 QUODVAQKPAKZMR-BEFAXECRSA-N 453.004 4.333 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSCc1ccccc1Br 408577128 WQGAHMIKZNMKBU-UHFFFAOYSA-N 454.342 4.125 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 408611300 VUADJDDPQCKUKQ-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccccc3)CC2=O)cc1 408638285 QUGVYSTVLLGRPV-GHTZIAJQSA-N 451.519 4.201 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408648108 JOOOQAVYCNDLGC-ZTRFORPCSA-N 452.938 4.390 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)Nc1ccccc1 408750752 RICVBDXUJCJRSZ-BMHXQBNDSA-N 461.568 4.339 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)cc1 409057869 WXVIVKWBLHNFRM-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21)NCc1cccs1 409133846 NMFNMNXCAWZCEX-SOFYXZRVSA-N 476.377 4.106 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409162417 DTBDSKJQAFTZSE-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB CN1CCCCN(S(=O)(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562529 YUTAIDNYCPXCGD-IRLDBZIGSA-N 460.571 4.072 0 40 JIAB CC[C@H](CNC(=O)Nc1nc(CN2C[C@H](C)O[C@@H](C)C2)cs1)Oc1cccc(Cl)c1 1562153334 LJQPCOPASSJRHY-RLFYNMQTSA-N 453.008 4.385 0 40 JIAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1 638516 WMCUSIRHBZKVKV-UHFFFAOYSA-N 485.831 4.306 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nc3ccccc3c2=O)c1 920391 QWGMFPSRUUPCMB-UHFFFAOYSA-N 477.542 4.142 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 921361 PLUOJHWWIPEXJH-XMMPIXPASA-N 462.525 4.154 0 40 JIAB NS(=O)(=O)c1ccc(S(=O)(=O)N(CCC2=CCCCC2)Cc2ccc(Cl)cc2)cc1 933119 GSQXFXZDFCNIIC-UHFFFAOYSA-N 469.028 4.069 0 40 JIAB CCCc1nc2sc3c(S[C@@H](C)C(=O)N4CCOCC4)ncnc3c2c2c1CCCC2 1251105 JFYMIPNNJQPALB-AWEZNQCLSA-N 456.637 4.410 0 40 JIAB O=C(c1ccc(I)cc1)n1ccc(-c2ccc(Oc3ncccn3)cc2)n1 1402031 RVTXJKKUCJILNJ-UHFFFAOYSA-N 468.254 4.426 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1 2093698 MNKJOVKLCPTTPH-DEOSSOPVSA-N 491.565 4.213 0 40 JIAB biogenic O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3265758 OJFLCQRPXMZGND-UHFFFAOYSA-N 493.591 4.460 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCc1ccccc1 3563523 YBJIBGWUTJORCV-UHFFFAOYSA-N 458.543 4.131 0 40 JIAB Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1-c1ccc(F)cc1 6577448 OWGSOIJDCRBUGJ-UHFFFAOYSA-N 457.481 4.345 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1ccccc1C 6632197 LINDGMQTHUYGOC-LJQANCHMSA-N 468.989 4.028 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(OS(=O)(=O)c3cc(C)ccc3C)cc2)c1C 8775978 HMRPHZVBMQIVPO-UHFFFAOYSA-N 483.542 4.258 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3)cs2)c1 8850086 QALYJSGQTIJOLT-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(OCc3ccccc3)c(OC)c2)cc1NC(C)=O 8852157 FDEYFGWLTFSCGE-UHFFFAOYSA-N 484.574 4.062 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 8897379 DBBACZDDDLLZJP-UHFFFAOYSA-N 488.613 4.061 0 40 JIAB COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 9126419 HJFGELXTKSJCOY-UHFFFAOYSA-N 450.516 4.328 0 40 JIAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 9144675 JNNWRGGLRAGJCT-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9239035 HKQJQPUTPMYBHZ-YADHBBJMSA-N 457.559 4.029 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)n1-c1ccc(Cl)cc1)N(C)C 9283808 DQIPNXXDAQOBOU-HNNXBMFYSA-N 499.040 4.399 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1OC)S2 9295011 XAPRNUIXIZLRNL-PMACEKPBSA-N 473.986 4.299 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3ccc(F)cc3)scc12 9381526 KUUVRAKZYSGICP-UHFFFAOYSA-N 469.469 4.083 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)[C@H](C)Oc3ccccc3)scc12 9381700 IFNMKNMVHINGAA-HNNXBMFYSA-N 493.541 4.039 0 40 JIAB CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1cc(C)ccc1OC 9405204 PPOQGFXWWRFXFD-OAQYLSRUSA-N 489.601 4.256 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 9411032 HRVZNPMOJFCHGH-IAGOWNOFSA-N 485.414 4.040 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)N1CCN(c2ccccc2Cl)CC1 9464005 DLKXGHQZSKFBQZ-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB CC[C@@H](C)N(C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12)[C@H]1CCS(=O)(=O)C1 9497825 MNVZPIRIXRWMBJ-KGLIPLIRSA-N 459.395 4.043 0 40 JIAB Cc1ccccc1CN(C)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 9515143 CHXADVPLBUYIQU-QFIPXVFZSA-N 478.618 4.080 0 40 JIAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1cc(Cl)ccc1Cl 9714651 XJFLSGYFSVOBQF-UHFFFAOYSA-N 465.362 4.088 0 40 JIAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 9788999 YDHYQRVCRUVNCB-NRFANRHFSA-N 499.405 4.436 0 40 JIAB O=C1CCN(C(=O)c2cc(-c3ccc4c(c3)OCO4)nc3c2cnn3Cc2ccc(Cl)cc2)CC1 9796154 WCGUORMPRPTGTK-UHFFFAOYSA-N 488.931 4.334 0 40 JIAB Cc1nc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)n(C2CCCC2)c1C 9797728 NMBFQWRCJFLMOL-UHFFFAOYSA-N 462.641 4.130 0 40 JIAB O=C(Nc1ccccc1SCc1ccsc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9863204 DEMCSBIWRNIRET-UHFFFAOYSA-N 474.629 4.314 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1=O 9882400 SUMITDBMDJRIEN-NZQKXSOJSA-N 455.558 4.207 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3 9959763 VNIRQFQWLUDITP-UHFFFAOYSA-N 495.626 4.395 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)[C@H](CC(C)C)N1C(=O)c3ccccc3C1=O)CC2 9989780 MBRMPONQHIXSHH-QFIPXVFZSA-N 464.562 4.080 0 40 JIAB O=C(Cc1csc2nc(-c3ccc(F)cc3)cn12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 10236791 XMKLCAPFOBIHQQ-UHFFFAOYSA-N 484.578 4.168 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(C)c(Cl)c1 10299727 SQNGZLKKELLRAN-UHFFFAOYSA-N 462.955 4.070 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314531 SOAOWKVDNLWAFZ-UHFFFAOYSA-N 451.548 4.126 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2c1 11178795 GIMIRSBJFOBKBZ-UHFFFAOYSA-N 480.615 4.402 0 40 JIAB O=C(N[C@@H](c1ccccc1)C1CC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11212899 WLERNPPSIBARKW-NRFANRHFSA-N 466.525 4.374 0 40 JIAB Cn1c(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc2sc3c(c2c1=O)CCCC3 12321643 GKSZDHDJLFOUGC-UHFFFAOYSA-N 477.417 4.143 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@H](O)COc1cccc2ccccc12)NCc1ccccc1 12506225 VMFYJLWUQNTSHP-QHCPKHFHSA-N 465.553 4.488 0 40 JIAB Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1-c1nccs1 12599783 ODPCHRKZRFUZKU-UHFFFAOYSA-N 470.554 4.229 0 40 JIAB CCn1c(SCC(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)nnc1-c1ccco1 12635390 OEKJUKZIIDAQIF-UHFFFAOYSA-N 459.911 4.462 0 40 JIAB Cc1c(Cl)cccc1Nc1nn(CN(CC(C)C)[C@H]2CCS(=O)(=O)C2)c(=S)s1 12823131 FKEAHUJCQIDPJR-AWEZNQCLSA-N 461.078 4.482 0 40 JIAB CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1 12904799 IWNYERLNJPOFJX-JHMRYYBSSA-N 469.445 4.082 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)C1C[C@@H]2CC[C@H](C1)C21SCCS1 12943153 WTEUDPVVCADALQ-AYHJJNSGSA-N 453.073 4.417 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 12980808 FASKOMQNXSATTG-HSZRJFAPSA-N 470.616 4.063 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 13095240 IFTMQCIYLGKYFE-HXUWFJFHSA-N 490.629 4.148 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)c1 13097134 LWXUYORIGRHKIC-NRFANRHFSA-N 486.663 4.411 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c2ccccc2S1 13128393 JMJYEKMVZYQRKA-IBGZPJMESA-N 495.674 4.173 0 40 JIAB COc1ccc2cc(CN(C3CCCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498738 AATGKHJOJIFPHB-ZCYQVOJMSA-N 494.640 4.234 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3ccccc3)CC2)c1C 13504684 SYMDVJPNIZKVBV-SANMLTNESA-N 456.569 4.389 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2cc(Br)ccc21)Nc1ccccc1 13634489 AMIIRWUIJXDFRG-UHFFFAOYSA-N 484.737 4.207 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 14233470 NBSXIGLBELDOPO-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(I)c(C)n1 14272426 HGXTUZLJODLYHZ-UHFFFAOYSA-N 461.097 4.326 0 40 JIAB COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 15881809 STHNFVASWAWGSS-UHFFFAOYSA-N 496.614 4.106 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15966826 UIOFVMOOOFQPAM-CQSZACIVSA-N 471.406 4.280 0 40 JIAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)ccc23)cc1 16032595 QNTYLYQFGRWIJX-WTYVLRPYSA-N 477.557 4.309 0 40 JIAB biogenic COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1NC(=O)OCc1ccccc1 17143014 LAXIQTOHMWJUIZ-DEOSSOPVSA-N 471.513 4.431 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 19938069 BDKGIMBBSVVOMP-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)cc1OC 20005398 FUSVIELQOSELLK-NRFANRHFSA-N 488.993 4.194 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 20010121 FIPYSXLEZKMBPA-LJQANCHMSA-N 454.617 4.477 0 40 JIAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 20447953 GGPURLVIUUELNX-UHFFFAOYSA-N 462.980 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccccc2)cc1OC 20488966 DNTXWSIQWKWSLX-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 20568069 CXILXAGGXOCSPQ-IBGZPJMESA-N 479.602 4.145 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20722919 XUPOHJHOIKYWFL-GOSISDBHSA-N 483.288 4.292 0 40 JIAB Cc1ccc(NC(=O)Cn2c(-c3cccs3)n[nH]c2=S)cc1I 22744563 SGQNJMKREJHMCQ-UHFFFAOYSA-N 456.334 4.221 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CCN(C(=O)OCC)CC1 22746277 KZCGUVRBBAUQMK-UHFFFAOYSA-N 460.552 4.407 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CCOc2ccccc2Cl)CC1 22801209 YGNGDKMBJJADAZ-MRXNPFEDSA-N 466.807 4.126 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc(Cl)c1OCC(C)C 25055136 JOOGJXAYYDKSQX-MRXNPFEDSA-N 487.984 4.219 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)no2)cc1 27662847 UVVVOJKCONJHNW-INIZCTEOSA-N 451.548 4.361 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)sc1CC(N)=O 32871392 JYYGNPFAMJIDKM-UHFFFAOYSA-N 455.609 4.053 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2ccc(F)cc2)c2cccs2)cc1 36060105 MXYMNJNEUBYSKY-XSFVSMFZSA-N 452.507 4.312 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)cc1 39327457 XPUITHFIPLVRQY-GEMKGBFXSA-N 464.521 4.257 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399409 LFSCHIJRTITQOL-CQSZACIVSA-N 458.305 4.193 0 40 JIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 41156823 YDVDDHRPQWEMBO-IBGZPJMESA-N 470.982 4.230 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@H]3CCCN4CCCC[C@H]34)C(C)=O)CCCCC2)cc(OC)c1 43883946 WREUVRAFUVFBKL-PXDATVDWSA-N 471.642 4.458 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(OC)cc1 44899785 PHUNFVPPZIVMEL-QFIPXVFZSA-N 465.015 4.158 0 40 JIAB CCOc1ccc(Cn2c(=O)c3sccc3n(Cc3nc(-c4cccc(C)c4)no3)c2=O)cc1 48987967 WICVTKJCLKKNOS-UHFFFAOYSA-N 474.542 4.078 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cccc(C)c1 57487405 LKRDZFAACNKRED-UHFFFAOYSA-N 465.556 4.273 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nnc(C3CCC3)s2)[C@@H]1c1ccc2c(c1)OCO2 61720116 XSWJRCTYWKVFNJ-UXHICEINSA-N 462.531 4.084 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12 64590613 ZAMFNNNBJBBZSS-UHFFFAOYSA-N 497.627 4.263 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccc(F)cc2)cc1 64817401 GVPMTOLXUFSJNF-UHFFFAOYSA-N 495.580 4.238 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc4ccccc34)Oc3ccccc32)cc1 64986251 KTTDBFBAHLUIHO-VWLOTQADSA-N 474.538 4.443 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(NC(=O)c3ccccc3)cc1)CC(O)=N2 72403229 XVWIDHGJTVWTOU-GOSISDBHSA-N 464.489 4.223 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1oc(CSc2ccccc2)cc(=O)c1O 85876563 SHMAMWZQRLAKMB-GOSISDBHSA-N 456.516 4.350 0 40 JIAB biogenic O=C(c1ccc(-c2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 89851158 GMYHRNXXPSFVOP-UHFFFAOYSA-N 485.403 4.263 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 101344845 VZHMACPGRZDTGC-ZHSNQQFMSA-N 489.881 4.098 0 40 JIAB O=C(NCc1cccnc1)c1c(NC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCC2 102329571 NUZUQBQXNZGNAY-FEHORTKBSA-N 467.591 4.027 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 107953127 MTHZLKJYTKZOBP-UHFFFAOYSA-N 495.535 4.398 0 40 JIAB COc1ccc2c(c1)/C(=C/c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2 114156609 GBUDRABUNBYJKG-NPNRQVEVSA-N 492.583 4.381 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc4ccccc4c3)Oc3ccccc32)cc1 222773667 BPKFWPWZGJYXQF-SANMLTNESA-N 472.566 4.421 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc2ccccc2c1Br 222859225 YREKTPXCLRTZQE-MRXNPFEDSA-N 485.378 4.153 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)cc1 223007724 VIFMPAUZCDTVRL-MRXNPFEDSA-N 450.973 4.182 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223278826 WCRZICWLHTVREZ-RTWAWAEBSA-N 470.440 4.169 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cccc(Cl)c2C)cc1 223604957 NTOZLANNDNDYQG-UHFFFAOYSA-N 487.021 4.485 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1nc(-c2cccs2)no1 223796282 LRKRHIINTBBQRS-ATVHPVEESA-N 450.545 4.255 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(CC)cc1Br 223875116 NTYPBWAQVZXTQG-MRXNPFEDSA-N 479.390 4.473 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223984973 GQBWOSODNVBWOO-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 224106556 DZEGJIWFWPUPTK-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB Cc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1Cl 224194541 PBOJJDDEHVPTIC-UHFFFAOYSA-N 489.018 4.430 0 40 JIAB CSc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1NC(=O)C(C)C 224859853 FAIGGRWXEOWRDT-UHFFFAOYSA-N 462.637 4.030 0 40 JIAB COc1ccccc1N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 225064498 YIARTSDQYVCLMY-UHFFFAOYSA-N 492.648 4.024 0 40 JIAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225292928 PGQQTEIPACNIQM-INIZCTEOSA-N 460.502 4.337 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225380433 JCRCMGFZFXGSBR-DEOSSOPVSA-N 456.583 4.196 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225495749 RVJLLAXCUULQBZ-LBPRGKRZSA-N 458.183 4.462 0 40 JIAB CN1CCC[C@@H](c2ccccc2CC2(C(=O)N3CCC(c4cnccn4)CC3)CCOCC2)C1 257239287 HORGMIGAXXPUMH-XMMPIXPASA-N 462.638 4.031 0 40 JIAB CCC(CC)C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257259449 KYKORSVGJMQVQG-XMMPIXPASA-N 451.007 4.155 0 40 JIAB COc1ccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4cccnc4)c3)CCN2C(C)=O)cc1 257290820 QELQCKSWEQIMQL-SANMLTNESA-N 458.562 4.056 0 40 JIAB Cc1nc2ccccc2n1CCCC(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 257295947 RAOHNQKNLUJFTL-ATILKMQGSA-N 458.606 4.396 0 40 JIAB CC1(C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)CCN(C(=O)Cc2ccccc2F)CC1 257318880 VPUMVLYMLARLAJ-VDKIKQQVSA-N 464.581 4.028 0 40 JIAB O=C1O[C@@]2(CCCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)CN1Cc1ccccc1 257341047 ZIPXTQXAIDNKEX-AREMUKBSSA-N 458.518 4.286 0 40 JIAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(Cc1ccccc1C(=O)O)C2)c1ccccc1OC3(C)C 257343265 ZSFPSDAFHIXWQV-FFMLRLECSA-N 479.573 4.457 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccccc2)cc1 260742983 NHSFLWOJVWQUGK-HXUWFJFHSA-N 464.587 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)C2)cc1 260897706 KGQMURBOGAWOSN-QHCPKHFHSA-N 496.604 4.430 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)CC1 408592746 OGOUODGEPOHCKK-UHFFFAOYSA-N 477.030 4.177 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408650394 BCTJOBJCEIINPS-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408656999 ICQIQYGAZRNPJJ-FCEUIQTBSA-N 474.557 4.250 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 408702681 CLIYBFFTKCXALU-QGZVFWFLSA-N 493.585 4.379 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 408749194 FJXQOCOIOJUBDH-GKHNXXNSSA-N 491.594 4.347 0 40 JIAB COc1ccccc1N(CC(=O)NCCSCc1ccccc1C)S(=O)(=O)c1ccccc1 409023954 FTYGPILOJOGVGQ-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCC(C)C)S(=O)(=O)c1ccccc1 409115076 IHKMLZXIABGEEH-UHFFFAOYSA-N 493.629 4.469 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409164843 OODHDKDYGMSDPW-NRFANRHFSA-N 451.596 4.290 0 40 JIAB CCn1nc(C(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)cc1C 643559044 JORNCXKBQNUREN-VWLOTQADSA-N 473.017 4.470 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCC[C@@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559269 ADCOAOIBIGQPBD-HHHXNRCGSA-N 466.626 4.388 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc1OC 903006 UXBZRWVPGXCGLC-UHFFFAOYSA-N 464.591 4.276 0 40 JIAB CCOc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921307 APHZOLMKACPFGE-VWLOTQADSA-N 474.561 4.418 0 40 JIAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2109643 WVKWWLKOTGQDGT-CUNXSJBXSA-N 475.589 4.449 0 40 JIAB biogenic CCOc1ccccc1[C@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)c1ccncc1 2748771 FBBHJIBKSGKSNC-FQEVSTJZSA-N 467.323 4.154 0 40 JIAB COc1ccccc1OCc1ccc(C(=O)Nc2c(C)nn(Cn3cc(Cl)cn3)c2C)o1 2795640 QDBIBLKMBSGIOK-UHFFFAOYSA-N 455.902 4.289 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4nc(C)cc4C)nn23)cc1 2969207 SKXBEXYOEIDRKO-UHFFFAOYSA-N 487.589 4.073 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)C(=O)NC(N)=O 3340932 SCRQCKDHYMRJNU-JTQLQIEISA-N 469.876 4.282 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c(-c3cccs3)csc2n1 3408385 RWKJZYJOUFZCBE-UHFFFAOYSA-N 474.608 4.378 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc2c1CCCC2 3571211 WXGRANCKTFXWOA-UHFFFAOYSA-N 487.559 4.313 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3654077 UFCWANWCQYBFQR-UHFFFAOYSA-N 457.485 4.257 0 40 JIAB CC1(C)Cc2c(sc3c2c(=O)n(CCc2ccccc2)c(=O)n3CC(=O)c2ccccc2)CO1 8769897 MDXJNVZWFUOAAS-UHFFFAOYSA-N 474.582 4.202 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C 8884250 LBSQORYVECKQNG-SFHVURJKSA-N 490.630 4.368 0 40 JIAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCCCc1ccccc1)c1ccc2c(c1)OCO2 9104123 AYRIPFDCMKDXGL-GOSISDBHSA-N 463.559 4.293 0 40 JIAB O=C(OCc1nc2ccc(Cl)cc2n1CCO)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9224084 SBUHRVIRXASAMU-UHFFFAOYSA-N 473.920 4.287 0 40 JIAB C[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)CC(=O)N3)n1-c1ccc(F)cc1)N1CCCCC1 9245645 QMSVBXRHLHFQMB-INIZCTEOSA-N 479.581 4.423 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nc(C)c(C)s3)n2C)cc1Cl 9303348 AWDPJWSEJQIVPL-CYBMUJFWSA-N 479.031 4.151 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2Cl)cc1 9385456 ZVLGDXMEZGRDCW-UHFFFAOYSA-N 494.979 4.421 0 40 JIAB Cc1ccc(C2=NN(C(=O)CNc3ccc(S(=O)(=O)N4CCCC4)cc3)[C@@H](c3ccco3)C2)cc1 9491570 CPMDEPCEMWTLKC-XMMPIXPASA-N 492.601 4.162 0 40 JIAB Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3cc(Cl)ccc3C)n(C)c2=O)cc1 9519265 OONOVCGBSMQFCL-MRXNPFEDSA-N 463.969 4.003 0 40 JIAB CC(C)(C)c1cc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)n(-c2ccccc2)n1 9635021 OQBBORXNZQZSDR-IBGZPJMESA-N 478.574 4.155 0 40 JIAB Cc1cccc(OCCNC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC4)c1 9957067 JAEKZRPULCBVCT-UHFFFAOYSA-N 495.626 4.184 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@@H](CC)N(C)C)n2Cc2ccccc2)c1C 10021805 JLAWTHPUICRERI-LJQANCHMSA-N 483.638 4.436 0 40 JIAB CCC(=O)N1c2ccc(C)cc2[C@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@@H]1C 10383832 TUWXCOBNXWOGNB-HFZDXXHNSA-N 490.648 4.110 0 40 JIAB COc1ccccc1N(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 10449576 QVUQOZQYSNUUDF-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 10731036 UBTRDOWZHPQGOP-MRXNPFEDSA-N 464.971 4.007 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 11859569 WJIBTSVQFRQWPY-FSSWDIPSSA-N 450.441 4.335 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccnc2)cc1 12363552 IBNYOZFBMUUHEX-OAQYLSRUSA-N 464.909 4.110 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc12 12438366 LCVBOWXXFAUJTB-UHFFFAOYSA-N 450.482 4.378 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 12490328 WCFUYGAWSSHGSL-QHCPKHFHSA-N 479.602 4.176 0 40 JIAB Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1 12532971 FTRSHOMZGGURHG-VGOFRKELSA-N 470.982 4.284 0 40 JIAB Cc1cccn2cc(COc3ccc(C(=O)Nc4ccccc4C(=O)NC[C@@H]4CCCO4)cc3)nc12 12541406 WIWWIIIPKLHPFF-QHCPKHFHSA-N 484.556 4.383 0 40 JIAB Cc1cc(C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c(C)n1Cc1ccc2c(c1)OCO2 12567880 GVGFGWOCLNKSEW-QGZVFWFLSA-N 486.619 4.299 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CCCC3)CC2)cc1 12757129 CUAIHHPVZJMLNT-UHFFFAOYSA-N 470.635 4.114 0 40 JIAB COc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)NC1CC1 12937003 CILFFCPVNUCCQY-OAQYLSRUSA-N 474.629 4.047 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976449 VFSMECVGBGJVIM-NAVXVDNBSA-N 478.374 4.437 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(OC(F)(F)F)cc1 12999381 NQYMXVQUESQMKD-UHFFFAOYSA-N 456.486 4.331 0 40 JIAB COc1cccc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 13038484 AMXXWVZVJDDIDL-DQEYMECFSA-N 466.541 4.380 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 13128327 MARAWKROQZQZEL-SQHAQQRYSA-N 473.960 4.329 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498986 AKVGDLUOCWHVKY-AREMUKBSSA-N 488.636 4.220 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3cccc(C)c3C)CC2)cc1 13505008 BYWFDFORTQHNJW-MHZLTWQESA-N 486.595 4.398 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)c1 13649144 IJHWPXSWZPWHNO-UHFFFAOYSA-N 482.558 4.096 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13686125 SGGVNENHIKCUCH-VWLOTQADSA-N 493.629 4.151 0 40 JIAB O=C(NCCc1ccco1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13690734 WGOOKKUHTPJZIA-UHFFFAOYSA-N 461.952 4.316 0 40 JIAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cc(Cl)ccc1OC 14084743 SSXPIPNNRRIQIJ-UHFFFAOYSA-N 462.959 4.375 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 14329258 ALNYFDZTDYEFPO-MRXNPFEDSA-N 472.969 4.350 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 14357098 RRVMNDZQCVCGQG-GOSISDBHSA-N 456.539 4.215 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 15997093 VCYCGVRFGVUJDQ-QPXQOZNCSA-N 489.881 4.098 0 40 JIAB CC[C@@H](OC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)C(=O)Nc1cc(C)on1 16809332 KIMXALMRSGYHNG-WBVHZDCISA-N 456.326 4.005 0 40 JIAB COc1cccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)c(C)o2)c1OC 16844039 LWSLHUUVRCJPIP-UHFFFAOYSA-N 481.559 4.419 0 40 JIAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 18057607 PPAQNPAUHBDQFS-XUJYPJAKSA-N 492.531 4.319 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1nnc(-c2cccc(OC)c2)o1 19929427 PFVPCFYRLBCFFO-UHFFFAOYSA-N 467.551 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(Cl)c2)cc1C 20008960 FIJOLFNVRSTAMJ-NRFANRHFSA-N 488.993 4.194 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(SC)cc2)CC1 20018244 ONVRVUBXRZEBTO-KRWDZBQOSA-N 462.637 4.004 0 40 JIAB COc1ccc(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20107367 RVONSXPCQLLHBE-UHFFFAOYSA-N 450.988 4.253 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NC2CCCCC2)cc1 22232952 FNTIHFAJUMQJRP-UHFFFAOYSA-N 450.988 4.134 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)sc2c1CCCC2 22248178 NIJLECHYTWFCBM-UHFFFAOYSA-N 466.510 4.419 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1 22271333 SJQWLEMPAYQRBY-DEOSSOPVSA-N 452.576 4.230 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1Cl 22532833 ZOLMDDQZPHCFSX-SNVBAGLBSA-N 452.001 4.151 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N(Cc2ccccc2)CC(F)(F)F)C1=O 23043132 JDTPQLHESXBXTM-FQEVSTJZSA-N 488.293 4.352 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23697362 AYQBABVDTHZCBI-QFIPXVFZSA-N 490.069 4.043 0 40 JIAB NC(=O)[C@@H]1CCCN(C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)C1 24172209 GJLBISFTVVCEOA-QGZVFWFLSA-N 454.983 4.009 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)NCCCn2cnc3ccccc32)[C@H]1c1ccccc1OC 25400336 UVUSTZWESLAJLS-QFQXNSOFSA-N 462.594 4.331 0 40 JIAB CSc1nc2nc(C)c(CC(=O)NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)c(C)n2n1 25409118 FLUFDQGPRWBUOK-NRFANRHFSA-N 470.602 4.435 0 40 JIAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1 32740851 JSVUYSJHDUWNSN-KDURUIRLSA-N 486.638 4.098 0 40 JIAB C[C@H](C(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)Cc1ccc(C(=O)N2CCCC2)cc1 32796949 NAGSGWXBYZBGMW-GOSISDBHSA-N 456.608 4.162 0 40 JIAB CCn1ncc2c(C(=O)N[C@@H](C)c3ccc(NS(C)(=O)=O)cc3)cc(-c3cccs3)nc21 32928075 RTBUAMWNDGKVLB-AWEZNQCLSA-N 469.592 4.042 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(N3CCN(c4cc(C)ccc4C)CC3)nc2c1 33300568 AJVRKSJPIQFWJG-UHFFFAOYSA-N 498.583 4.124 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1OC 33782876 WAOODSBVKKMKOE-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 33937232 RQTCLMFCGAHDCE-NOZRDPDXSA-N 494.640 4.234 0 40 JIAB C[C@@H](Sc1ncnc2c1cnn2C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 36397070 KAWBZFXRAFTDFI-FZKQIMNGSA-N 466.954 4.468 0 40 JIAB COc1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 37243111 UWAISZMPTIQGJB-HFSRYGKFSA-N 465.546 4.341 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1cccnc1)C(=O)[C@H]1COc2ccccc2O1 38556057 CKEVYJAECKWWHQ-RPBOFIJWSA-N 475.545 4.033 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCc1ccc(F)cc1Cl 57528359 KFBWQPVSUUSZDK-UHFFFAOYSA-N 457.914 4.239 0 40 JIAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@@H]21 67665421 ANVXHKJGHXLLPK-GLFZMXHESA-N 450.616 4.194 0 40 JIAB in-vitro COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 67689539 RTULUSIWTVYHFL-UHFFFAOYSA-N 479.583 4.218 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](c1ccccc1Br)[C@@H](O)C(=O)OCc1ccccc1 83259260 CGHWXURGDXBIRO-ZWKOTPCHSA-N 450.329 4.119 0 40 JIAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1)c1ccc[n+]([O-])c1 95946575 LWKQTBFKNREFQC-CLGRUJFGSA-N 467.525 4.300 0 40 JIAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccc(F)cc1 100897596 CDVYKAWKMMLYKS-CTNGQTDRSA-N 464.294 4.371 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)cc1 100901937 QSLWCGBKRYOZIA-ORBUVVROSA-N 490.606 4.123 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(Cc3ccc4c(c3)OCCCO4)n2CC)cc1 101161066 ZLOPKWOICBHPRV-UHFFFAOYSA-N 452.580 4.343 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O 106744712 XLRLGFAVGWPTOF-UKWGHVSLSA-N 485.558 4.026 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1C 222826324 VNGJWOSJPISKQZ-UHFFFAOYSA-N 450.988 4.173 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 222833440 UGKFJPUONHETFB-DEOSSOPVSA-N 456.583 4.195 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 223021223 DUAYMVDOZGUVLN-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)s1 223455326 MUUPTJSXGOGFSO-UHFFFAOYSA-N 462.622 4.217 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223533639 KBQGALXSYRSDMY-UHFFFAOYSA-N 454.592 4.099 0 40 JIAB Cc1ccccc1[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccccc1 223540556 GXKIRSDXSAIBDS-FQEVSTJZSA-N 464.572 4.167 0 40 JIAB COc1ccc(CN(C(C)=O)[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)c2ccccc2)cc1 223542276 ALVJAEDYNDYHSC-MHZLTWQESA-N 476.573 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 223647551 FUWASMIGSLNVIO-UHFFFAOYSA-N 488.650 4.366 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(CC)cc1Br 223670250 OVFUEGXZWATNAB-QGZVFWFLSA-N 461.400 4.252 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697879 CFYXGPQQJPEYLD-UHFFFAOYSA-N 488.650 4.366 0 40 JIAB Cc1ccccc1CN(C(=O)CCc1ccc2c(c1)OCCO2)[C@@H](C)C(=O)NC1CCCC1 223787642 AWQQDCGWKZXWRR-FQEVSTJZSA-N 450.579 4.175 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1C 223916824 RTGOZDCISJEPQY-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 223950849 IXNBPTHYNIFSPZ-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224102303 XMXXMVRFHZCJEP-HXUWFJFHSA-N 473.422 4.350 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 224516526 UXMDQIIHGYXXMH-IBGZPJMESA-N 453.366 4.324 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1 224675213 VDGDOFCVBLTAAF-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c1C 225569341 GDWGNBPXTFNMMT-FTJBHMTQSA-N 491.661 4.456 0 40 JIAB O=C(NCCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc2cc3ccccc3nc2s1 226095757 HBMWFROBZHDTEF-UHFFFAOYSA-N 465.600 4.207 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2CC)C1 408647500 UAMKWTYFYYAOAV-QGZVFWFLSA-N 473.367 4.109 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]2C1 408653671 AHTCVOXKCUONNT-FHLIZLRMSA-N 488.462 4.427 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 408658115 UXFIJBCDRHFQCM-LATRNWQMSA-N 471.340 4.265 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1 408922269 YWZKNNQIRDSVGY-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc(OC)c1OC 409018815 VNXQBXIJBJEHDD-UHFFFAOYSA-N 495.345 4.105 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2CC)cc1 409144462 FRZRDXAXFRJZCJ-QGZVFWFLSA-N 495.605 4.005 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OCC 409204123 BONSXSVTFRCPQO-GZTJUZNOSA-N 492.313 4.182 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)c(C)c1 409349413 PSMAXEWMMHCXRR-GOSISDBHSA-N 451.596 4.271 0 40 JIAB COc1ccccc1-c1coc2c3c(cc(O)c2c1=O)OC(=O)C[C@@H]3c1cc(OC)c(O)c(OC)c1 524731587 CUTGNUWGDVDZBO-OAHLLOKOSA-N 490.464 4.338 0 40 JIAB biogenic O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCC[C@H]1c1nc2ccccc2[nH]1 524732588 QKLGCYZXJFUTHF-JYFHCDHNSA-N 477.524 4.041 0 40 JIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c2c(nn1[C@@H]1CCS(=O)(=O)C1)CCC2 585188671 CZRGCIVGCNAPEX-CYBMUJFWSA-N 481.418 4.021 0 40 JIAB COc1ccccc1-c1cc(-c2cc3c(cc2OCC(=O)O)OCO3)nn1Cc1ccccc1 585264413 BCLIWXYAAUSFTK-UHFFFAOYSA-N 458.470 4.466 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1ccnc1 585271821 OSZAEVSRIIKUJG-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N[C@@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)n2)cc1 641922743 RGSJBFUDRNSGGN-QFIPXVFZSA-N 491.477 4.449 0 40 JIAB O=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594839 ZSXYNTIOXCWNGG-QFIPXVFZSA-N 461.949 4.165 0 40 JIAB Cc1cnc(Nc2ccc(N3CCC(N(C)CCO)CC3)c(F)c2)nc1-c1cnn(C(C)C)c1 1777699048 CVLXNRIQVFIVGY-UHFFFAOYSA-N 467.593 4.005 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)c1 817062 LJDRINJTIIHNBE-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc(Cn2nnc(-c3ccccc3)n2)n1-c1ccccc1 892130 XWJHRPZXVCPONV-UHFFFAOYSA-N 496.600 4.317 0 40 JIAB COc1ccc(NC(=O)[C@H](C(C)C)N(Cc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1 1418957 JBRZMBRWSPLQSL-MHZLTWQESA-N 485.588 4.440 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(-c3cccc(OC)c3)c3nc4ccccc4nc23)cc1 2287357 VISZLRZTRVNDKV-UHFFFAOYSA-N 453.502 4.103 0 40 JIAB O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NCc1ccc2c(c1)OCO2 2488943 OLPCYYFKIAQCIC-UHFFFAOYSA-N 483.240 4.194 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(C)c3)n2C)sc2c1CCC2 2636928 YJKLOBKKGJRGKO-UHFFFAOYSA-N 456.593 4.248 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)NCCc1ccccc1 2651154 RVFRDKADFCRXPA-UHFFFAOYSA-N 453.951 4.142 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 2671602 ZWTVUJRERMGXCL-DLBLZJNESA-N 486.618 4.349 0 40 JIAB COCCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 2678724 OETQZOWVOBUDEM-UHFFFAOYSA-N 457.379 4.327 0 40 JIAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3cc4c(cc3c2=O)OCO4)cc1 2687706 IQOKNMNMIZCZBP-UHFFFAOYSA-N 457.482 4.417 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)nc12 2716616 NSSMNVPDKKFZCB-UHFFFAOYSA-N 453.545 4.382 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 6443783 DDQQCGKJGXBSRX-SQHAQQRYSA-N 498.631 4.046 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccc2Cl)s1 8654541 VOYVYZSTSRZRPR-UHFFFAOYSA-N 471.025 4.343 0 40 JIAB aggregator CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 8763828 BWFLKAYZLZOWIC-SMIHKQSGSA-N 474.488 4.362 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1 8769989 PKPRNPOMXIKRNF-UHFFFAOYSA-N 465.962 4.385 0 40 JIAB COCCNc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)s1 8862323 RMOMIIUTQOKLCH-INIZCTEOSA-N 477.999 4.313 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N(C)C 8965835 ATBIXGGDLHKVJT-HRAATJIYSA-N 453.587 4.315 0 40 JIAB CCCCCCOc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 8972729 LNTFQKIUWJKBJQ-UHFFFAOYSA-N 471.561 4.302 0 40 JIAB COCCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C(C(=O)Nc2ccccc2OC)=C1C 9218983 BMOLAURWRSKHAZ-FQEVSTJZSA-N 463.456 4.339 0 40 JIAB Cc1nnc2n1N[C@@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(Br)cc1)S2 9237489 LPARMYBVDCFDDU-JKSUJKDBSA-N 464.776 4.400 0 40 JIAB CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1C1CCCCCC1 9244890 NGXHGJKLDIKBPJ-UHFFFAOYSA-N 493.699 4.099 0 40 JIAB COc1ccc(C(=O)Nc2c(-c3ccc4c(c3)OCO4)c(=O)c3ccccc3n2C)cc1OC 9327873 JFBPMYTZEAHSIX-UHFFFAOYSA-N 458.470 4.204 0 40 JIAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)cc12 9428225 GSLWWKOOLOIEMZ-UHFFFAOYSA-N 467.909 4.135 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)N(c1ccc(F)cc1)S(C)(=O)=O 9489328 GSKYMICLYAXHFL-MSOLQXFVSA-N 483.565 4.110 0 40 JIAB C[C@@H](NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)Nc1ccc(Br)cc1 9530670 GDBQIVKSNZNWCV-SECBINFHSA-N 476.684 4.281 0 40 JIAB COc1ccc(CCC(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)cc1 9562433 FKVKJHLOFKSBPK-UHFFFAOYSA-N 462.502 4.071 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)ccc32)cc1 9752986 KHPJCPSZVRMCDU-SANMLTNESA-N 491.544 4.061 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C1=NN(c2ccccc2)C(=O)CC1 9780563 DQUPQGYLLLPBEO-UHFFFAOYSA-N 472.501 4.078 0 40 JIAB COc1cccc2sc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 9829707 RBEIGAYYHDSHPF-UHFFFAOYSA-N 467.572 4.097 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccnc3)C2=O)cc1 9934196 MSRAQUVLHISIJT-OAQYLSRUSA-N 464.909 4.110 0 40 JIAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)cc1 10273781 XFVZSEGNBKMQGZ-HHHXNRCGSA-N 474.582 4.027 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 10368435 WUWXRUCWEFAYOM-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 11667576 OJVRFSVONKRKDZ-UHFFFAOYSA-N 471.376 4.448 0 40 JIAB CCCCc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccccc2F)cc1 11758517 OYOWXAWBWRBEMH-UHFFFAOYSA-N 450.543 4.482 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN(C)Cc3ccccc3N3CCOCC3)cs2)cc1 12767569 ISMBJJSEOLFZAV-UHFFFAOYSA-N 450.608 4.101 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCCCC(=O)c3ccccc3)nc2c1 12767774 LHKDHUSFSNQRLX-LJQANCHMSA-N 466.559 4.117 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 12802527 KVXMULSDYFXGAY-CYBMUJFWSA-N 452.338 4.496 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12804757 UOUJSUQFNJPFGM-SGRYQTQOSA-N 451.611 4.298 0 40 JIAB CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12814459 DPWGHRJBOOGKCF-UHFFFAOYSA-N 450.532 4.014 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 12888399 NGOOMVFRDKJENK-FBTAAKMYSA-N 479.646 4.443 0 40 JIAB biogenic O=C(Nc1ccnn1Cc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12979929 VWFPEYQXOVBAOI-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1 13007544 QETLKPCTKRJFSH-RBISFHTESA-N 493.604 4.132 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)cc1 13504860 IWZSKHQUOXXYIL-DEOSSOPVSA-N 464.495 4.050 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3ccc(F)cc3)CC2)cc1 13504861 IWZSKHQUOXXYIL-XMMPIXPASA-N 464.495 4.050 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)NCc4nc(-c5ccccc5)no4)c(C)c13)CCC(C)(C)O2 13684075 CSWRLGLIAOQJEE-UHFFFAOYSA-N 489.528 4.123 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2)CC1 14291176 QFFVLGHWSQHWHU-UHFFFAOYSA-N 494.817 4.425 0 40 JIAB CCCCc1nc2ccccc2n1CC(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 14578191 CPXKZGKMIXJHAY-UHFFFAOYSA-N 484.622 4.201 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)OCC(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 14803021 LJQHAWAUVNAXSU-UHFFFAOYSA-N 467.953 4.128 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3cc(C)ccc3OC)ccc2C)cc1 15094759 ANLAIWYFYMGJQX-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 15739575 OCPHAIMYFIQQAC-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB COC(=O)c1ccc(COc2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)OCC(C)C)cc2OC)cc1 16043819 KWWNMEXDKWVRNV-QHCPKHFHSA-N 498.601 4.053 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1OC 16960744 SPEVBOZLBLJIIB-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Cc1cc(C)n(CC(=O)Nc2cc(F)ccc2F)c(=O)c1-c1nc(-c2ccc(F)cc2)no1 17011463 WKNNVAIQADXKIV-UHFFFAOYSA-N 454.408 4.238 0 40 JIAB Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(Br)cc21 18199391 PGZXNOZGUQDDPY-UHFFFAOYSA-N 478.412 4.488 0 40 JIAB Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCCCOC(C)C)c2ccccc23)c(C)c1 20356009 ZNVVRUIMCCZIRQ-UHFFFAOYSA-N 467.595 4.263 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20450859 PQAUYVUEQFWHQB-GOSISDBHSA-N 486.565 4.224 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)Nc4ccc(CN5CCOCC5)cc4)c(C)c3cc12 20623154 YFXHMFMMLRSJEK-UHFFFAOYSA-N 460.530 4.478 0 40 JIAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 21618261 QSNUFVSCRMESET-NWDGAFQWSA-N 451.470 4.141 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(CC(C)C)c(=O)c4ccc(Cl)cc4n23)cc1 23126817 XBWDHTXOAZUGNR-UHFFFAOYSA-N 483.981 4.287 0 40 JIAB CCN(CC(=O)N1CC[C@@H](C)Sc2ccccc21)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 23846620 GNEFBMWFEXSZAE-OAHLLOKOSA-N 456.999 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(-c2ccn[nH]2)c1 24894200 MKAFMQPAXGERKU-UHFFFAOYSA-N 474.542 4.089 0 40 JIAB CSc1nc2nc(C)c(CC(=O)NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)c(C)n2n1 25409122 FLUFDQGPRWBUOK-OAQYLSRUSA-N 470.602 4.435 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCc2ccccc21 26109368 AEHVHIXBUFOEOA-UHFFFAOYSA-N 453.391 4.125 0 40 JIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc(Br)c(Br)s2)c1 28232695 ZASOBOSIWSRTDY-UHFFFAOYSA-N 469.176 4.025 0 40 JIAB COc1ccc(-n2c(S[C@@H](C)c3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1OC 32915343 AEOQPVVHPAOWMN-INIZCTEOSA-N 486.557 4.232 0 40 JIAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccc(C(C)=O)cc2)c1 33265089 ISJZFJRSZVWLTR-UHFFFAOYSA-N 450.564 4.336 0 40 JIAB CSc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c1 35429605 YBFIHTFREREAFI-UHFFFAOYSA-N 460.566 4.106 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)c1ccc2c(c1)OCCO2 35511665 XQPZXWPEGNPTJK-UHFFFAOYSA-N 465.531 4.188 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@H](c3ccc(Cl)cc3)C[C@H](c3ccccc3Cl)N2N1 38223280 NHXWTVUJQYDQMX-ZWKOTPCHSA-N 474.348 4.083 0 40 JIAB COc1cc(NC(=O)C2(N(C=O)C[C@H]3CCCN4CCCC[C@H]34)CCCCC2)cc(OC)c1 43883941 JLPYNQCQUQSIHQ-HYBUGGRVSA-N 457.615 4.068 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(O)cc4)c(=O)n31)c1ccccc1CC2 58856297 ARMDAIDBNZUGFT-OCEWKHMESA-N 466.562 4.033 0 40 JIAB C[C@@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cc(F)ccc1N1CCN(C)CC1 62588328 VHENCGQXGJGONX-GOSISDBHSA-N 480.609 4.060 0 40 JIAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)NCc3ccc(Cl)cc3)c(=O)c12 64439121 KVPITJYYCNJCBJ-UHFFFAOYSA-N 491.960 4.453 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccc2c(c1)OCCCO2 64987068 YDWIBUZOITUGJF-UHFFFAOYSA-N 462.531 4.097 0 40 JIAB COc1cccc(-c2cn(C)c3c(=O)n(CC(=O)Nc4ccc(C(F)(F)F)cc4)cnc23)c1 67235665 CMCOUAYTFHNXDO-UHFFFAOYSA-N 456.424 4.068 0 40 JIAB O=C(C1CCN(C(=O)[C@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1)N1CCCCCC1 72276908 NWWYOSHZPPLBMT-OAQYLSRUSA-N 480.436 4.239 0 40 JIAB O=C(COC(=O)COc1ccc(I)cc1)Nc1cc(Cl)cc(Cl)c1 72331041 OJZKAALVNQRIPX-UHFFFAOYSA-N 480.085 4.159 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4ccc(C)c(C)c4)CN3C2=O)cc1Cl 72333627 PCDHVBLVGZYWHH-IBGZPJMESA-N 458.971 4.029 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 102529483 YXOUAPPFIXFULU-WEJAWSEMSA-N 484.552 4.453 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222785742 BDJIBFYACFZTRB-AREMUKBSSA-N 472.566 4.254 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 222885004 SFDUWOHVMCXLBQ-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@H](CC)C(=O)NC)c(Br)c1 223227262 TVYOLTKVLVHHNS-LJQANCHMSA-N 465.363 4.083 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 223280632 OPPOFUIXNFAOLJ-SINAZASISA-N 476.529 4.486 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C 223380420 FRNIKBHTTHSDBC-SFHVURJKSA-N 476.639 4.196 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)Oc3ccccc32)cc1 223563162 AJRNGCLMEFUXHE-QFIPXVFZSA-N 490.503 4.287 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1cc(Cl)ccc1Cl 223993633 GEKZFKKRHJUOLC-UHFFFAOYSA-N 499.460 4.404 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 224324951 SOAMHKYVWPTZJP-UHFFFAOYSA-N 483.055 4.291 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613941 LBFVTVMRGUNVDD-PKTZIBPZSA-N 456.527 4.453 0 40 JIAB CSc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224804924 IWHVDZHJZKXDQB-UHFFFAOYSA-N 470.616 4.184 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224846088 AKWLLHDKEAVAMP-QHCPKHFHSA-N 496.048 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3cc(C)ccc32)cc1 224925829 AJTBSJYQUUOYJA-SANMLTNESA-N 491.613 4.499 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 225306555 IVIKFYFGJQLFSX-QGZVFWFLSA-N 493.467 4.431 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@@H](C)C(=O)NC(C)C 225632228 TVDDMFKCSZTCLJ-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ncccc3C)C2)ccc1Cl 257201208 AGTMURTWGWNZIT-AREMUKBSSA-N 472.029 4.262 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)C(C)(C)NC(=O)c3ccccc3)C2)n1 257237509 HGVMUVUYMJRUAM-JOCHJYFZSA-N 471.605 4.124 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(c3ccccc3)CCOCC2)c1 257259714 KZQKPMQPIRXGMW-QHCPKHFHSA-N 458.562 4.146 0 40 JIAB Cn1c(COCC(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)nc2ccccc21 257326370 WWZDCZACEMWFTM-XMMPIXPASA-N 475.980 4.488 0 40 JIAB CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 408596031 MPEMPGZACMAGEY-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)O)o1 408634859 XHYKUCXWVBWCAB-WJDWOHSUSA-N 463.899 4.046 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)NCC(C)C 408701699 DBBKZOOKZZATRF-UHFFFAOYSA-N 471.623 4.054 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409056957 FPGYOAIWLCDCCK-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C(=O)NCc2ccccc2)c1C 409115363 RLMFKQKPOXPBRY-UHFFFAOYSA-N 472.588 4.272 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1OC 409150780 DVRUJVXBYHPNTG-YBFXNURJSA-N 458.561 4.491 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2CC)cc1 409151091 GLKGKFDHNODYTF-LJQANCHMSA-N 495.649 4.292 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409154740 OXLCCZKIUYAFDC-NRFANRHFSA-N 467.595 4.165 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O 409231773 KNPZPXITKLDSTD-BUVRLJJBSA-N 473.504 4.499 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)Cc2ccccc2)cc1OC 409389310 PPJAKWAUGCOJNZ-UHFFFAOYSA-N 486.615 4.255 0 40 JIAB Cc1nccn1CCOc1ccc(CN2CC[C@H](Oc3cccc(Cl)c3)[C@@](C)(O)C2)cc1 585272301 HOEDVXNVGQFOPO-DQEYMECFSA-N 455.986 4.328 0 40 JIAB Cc1nnc(-c2ccc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)cc2)o1 643555282 YICVQHWXWADANG-UHFFFAOYSA-N 489.620 4.402 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)cc2)C[C@@H]3C(F)(F)F)cc1 674398 RJSABRIKCRTSLN-VQTJNVASSA-N 460.456 4.491 0 40 JIAB COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 703943 SIXUKNMAMVLDGZ-UHFFFAOYSA-N 455.561 4.456 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1 881565 LHQDOWSEIZKVCT-UHFFFAOYSA-N 461.547 4.237 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 890079 VIBCDWXSRTXWDH-AREMUKBSSA-N 462.557 4.332 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3ccccc3CC)cc2c1 895007 SKDSWJUNNJNLRC-UHFFFAOYSA-N 452.624 4.250 0 40 JIAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1cccnc1 920041 WGVCLBAKZXYCPP-UHFFFAOYSA-N 462.453 4.085 0 40 JIAB Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)no1 950099 JZPLOMYRKVNWSV-UHFFFAOYSA-N 452.561 4.353 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 960012 HTBHZKXGZOIISK-UHFFFAOYSA-N 461.905 4.379 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2c1 1221887 DHYQLWSHKDAPRH-UHFFFAOYSA-N 452.507 4.067 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 1362186 QOEIGFMLMKAVCA-FQEVSTJZSA-N 451.575 4.134 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)cc12 1373263 BKANQNWUUVEFGJ-UHFFFAOYSA-N 468.561 4.170 0 40 JIAB O=C(CCNC(=O)OCc1ccccc1)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 2157555 WBIZZCXCYFHMFK-UHFFFAOYSA-N 459.454 4.388 0 40 JIAB biogenic O=c1/c(=C/c2c(Cl)cccc2Cl)sc2nc(-c3ccccc3Br)nn12 2233995 XHCRHFQMJSOGBU-ZSOIEALJSA-N 453.148 4.435 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1 2265491 YAWFPJDWBCMRTK-UHFFFAOYSA-N 483.586 4.343 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c(OC)c1 2291349 RGUCCMMAISOLPV-UHFFFAOYSA-N 453.502 4.103 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(F)c(F)c1 2658639 VSFFJRMKQMHRKD-UHFFFAOYSA-N 481.528 4.269 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3348077 LTLJAGDEPYTJIY-LBPRGKRZSA-N 470.879 4.215 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N[C@H](C)c4ccccc4)cc3C2=O)c1 3376964 NURPCVHRBUFUHI-GOSISDBHSA-N 456.498 4.138 0 40 JIAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 8432851 GCBVSFUWLHVUAY-JFPXOWHKSA-N 478.372 4.309 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n[nH]2)c1 8574746 RRCXHFJBHUQGEU-UHFFFAOYSA-N 476.558 4.477 0 40 JIAB O=c1[nH]c(CSc2ncn(-c3ccccc3)n2)nc2c(Br)cc(Br)cc12 8704811 CJMUYATUOCHOEN-UHFFFAOYSA-N 493.184 4.321 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC(C(=O)N5CCCCCC5)CC4)c(=O)c23)cc1 8724259 UKLSFLSIUBUAJQ-UHFFFAOYSA-N 492.645 4.075 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)N3CCC[C@H]3C(=O)O)c3c(-c4ccccc4)cc(=O)oc23)O1 8764650 SMOSOMQPWSZPPF-IBGZPJMESA-N 477.513 4.018 0 40 JIAB biogenic CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 8994963 NYUCDRWQOGOVFW-BKMJKUGQSA-N 494.636 4.162 0 40 JIAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NCc1ccccc1 9094973 LODPZYQYFHTWOP-UHFFFAOYSA-N 464.465 4.445 0 40 JIAB Cc1ccc(-c2nn(CCC(=O)Nc3ccc4c(c3)nc3n4CCOC3)c(=O)c3ccccc23)cc1 9124297 DGVWCJUCAFLIST-UHFFFAOYSA-N 479.540 4.281 0 40 JIAB CCc1ccc(-n2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nc3ccccc3c2=O)cc1 9125035 BWUKLNBGALYPCK-UHFFFAOYSA-N 479.627 4.491 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Cl)cc3)nc2N)cc1 9152119 IWNUPYCAYYCSLB-UHFFFAOYSA-N 477.011 4.399 0 40 JIAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21 9167764 DEOMGNLSJIDJKE-UHFFFAOYSA-N 473.595 4.244 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccco3)C2)cc1 9380825 KCIYFBNSWNWXRV-FQEVSTJZSA-N 493.994 4.235 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@H]4C)C3=O)cc2)cc1 9497629 FVEDGBWRRWSHHA-CRICUBBOSA-N 451.523 4.317 0 40 JIAB C[C@@H](CCc1ccco1)NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 9514161 HRKVSBIKVSJXJP-INIZCTEOSA-N 497.646 4.155 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)COc1cccc(C(C)=O)c1 9561926 XLCJQJHHSKHJMG-UHFFFAOYSA-N 481.526 4.355 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9643626 OWCFVWPGLXVKAC-UHFFFAOYSA-N 474.536 4.367 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N[C@@H](c1ccccc1)c1cccs1 9789369 XKTKSXAEEHOKLH-NRFANRHFSA-N 451.577 4.039 0 40 JIAB CCOc1ccc(-c2nc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)sc2C)cc1 9883702 CRCLDBRMKSMZAK-UHFFFAOYSA-N 471.604 4.482 0 40 JIAB O=C(C1C2CC3CC(C2)CC1C3)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9952546 HRMBGKUQJDLATK-UHFFFAOYSA-N 490.975 4.264 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)c(C)n1-c1nnc[nH]1 10028042 SHKZDVOBLHELDS-NSHDSACASA-N 454.581 4.424 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 10057336 TWUOKLNTIWROBH-AREMUKBSSA-N 456.542 4.250 0 40 JIAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 10239573 GUDLTMRGOZWRQM-XMMPIXPASA-N 498.608 4.461 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 10294550 PSVMJZHYMRTGNZ-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc12)N1CCCC1 10334207 BMPDQUJAHWYAGZ-QFIPXVFZSA-N 451.954 4.394 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 10440954 HMTXVGDEOLZHOM-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB C[C@@H](OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 10729214 SXWNEQLTARARDQ-HUUCEWRRSA-N 467.349 4.168 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 11866844 PVIRABOQPMUYOT-AOMKIAJQSA-N 488.540 4.041 0 40 JIAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 11906679 ZDVAXVHMPNFVID-UHFFFAOYSA-N 488.587 4.218 0 40 JIAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5cccnc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12296248 TYKFEXUMKYRDSZ-FPVQWOKUSA-N 451.611 4.394 0 40 JIAB biogenic COc1ccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)cc1 12604966 PPDXRPLRINYFCE-DEOSSOPVSA-N 481.618 4.146 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1)Nc1ccccc1N1CCCC1=O 12732498 MVFVYYYPZGEWFI-HTXNQAPBSA-N 489.597 4.255 0 40 JIAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)[C@H](C)NC(=O)C(C)(C)C 12975459 DQWHSTCSPJDJLH-ZDUSSCGKSA-N 494.997 4.278 0 40 JIAB Cc1ccc(Nc2nc(CN3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cs2)cc1 13038781 SPWLGQYBDKWPTI-UHFFFAOYSA-N 456.637 4.318 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O 13095793 QBEWJNRUHOQDPH-QDEWSJHTSA-N 498.583 4.256 0 40 JIAB CCCCCCn1nc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c2ccccc2c1=O 13148477 LQMHTVIIYPPGQO-UHFFFAOYSA-N 462.502 4.449 0 40 JIAB COc1ccc(-n2c(S[C@@H](C)C(=O)O)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 13552692 RAPPDUFFJZRYNA-BLLLJJGKSA-N 460.577 4.118 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc2c(cc1Br)OCCO2 14122636 QEUFPVZFLQCQNK-UHFFFAOYSA-N 479.330 4.216 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 14236427 YNXVXXTYSPZLPB-BVAGGSTKSA-N 477.561 4.267 0 40 JIAB Cc1c(-c2ccccc2)sc2ncnc(N3CCN(CC(=O)NCc4ccccc4)CC3)c12 14241632 WNZJKMQIUWCSAW-UHFFFAOYSA-N 457.603 4.105 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)NCCc1ccccc1 15783467 AYIRGPXIIQKMGO-HSZRJFAPSA-N 454.555 4.110 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@H]3C)sc3c2CCC3)c(OC)c1 15946650 QVBHAVBUWFYIAB-OAHLLOKOSA-N 457.596 4.319 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccnc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1 17243470 ZTUSLGAGPOWMQM-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 18008427 VQMULORKOFPAAS-JOCHJYFZSA-N 471.554 4.177 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NNc5ccccc5)ncnc4c23)CO1 18105721 KLSLQYQPPWFNNC-UHFFFAOYSA-N 462.579 4.366 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19820342 IDVBQLBDOSBUOV-DNQXCXABSA-N 485.540 4.369 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1Cl 20007195 MMMWIGAHNYHXTH-FQEVSTJZSA-N 488.993 4.194 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)CC2)cc1C 20016697 NIOMPPOISAXONK-UHFFFAOYSA-N 474.476 4.201 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc12 20109200 ZIMXVOCSMJMEFS-UHFFFAOYSA-N 466.557 4.040 0 40 JIAB O=C(NCc1ccncc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 20239652 RSTKMHRIKZMCQF-UHFFFAOYSA-N 457.555 4.407 0 40 JIAB CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 20459466 WHSSLLPUJSHFFB-UHFFFAOYSA-N 454.951 4.058 0 40 JIAB COc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1F 21390449 OHPKIGWEKOGCNU-UHFFFAOYSA-N 457.933 4.420 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431062 SECXQAWXYXALFP-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(C(F)(F)F)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854121 CJSURJXZJKQJLT-MRXNPFEDSA-N 468.501 4.006 0 40 JIAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc1 24495892 KUKQFPOIFCARFS-FQEVSTJZSA-N 458.942 4.288 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3Cl)N3CCCC3)n2)cc1 25377640 SITHRQWJWKYODD-NRFANRHFSA-N 454.958 4.285 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1C(=O)N1CCC(C)CC1 26118984 JCXMMCXVDOVXLV-UHFFFAOYSA-N 453.029 4.413 0 40 JIAB C[C@@H](c1ccc(F)cc1)N(C)C(=O)CSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1 26430549 QNONXHSCTJUMFG-ZDUSSCGKSA-N 471.945 4.213 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12 26772245 JGIIOIUGXHAUMK-JOCHJYFZSA-N 472.497 4.300 0 40 JIAB biogenic CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC=C(c2c[nH]c3cccc(C)c23)CC1 32316101 DMBBRMDKWCJJPZ-QHCPKHFHSA-N 490.629 4.390 0 40 JIAB Cc1ccc(Cn2c(SCc3cc(=O)n4cccc(C)c4n3)nc3ccccc3c2=O)cc1 32668350 GJPDRDWVUSWEHM-UHFFFAOYSA-N 454.555 4.362 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)[C@H]2CSC(=O)C2)c2ccccc2)o1 35311349 AQMNPFLKJDVPIS-JPYJTQIMSA-N 466.534 4.398 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 36442658 OHFSWHWIMZRTIL-UHFFFAOYSA-N 467.566 4.152 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)o2)cc1 39752622 FTMAFRJMMZCTJE-UHFFFAOYSA-N 455.685 4.306 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3ncc(=O)c4ccccc43)sc2c1 39995458 IIRZPAHTMLWCPR-UHFFFAOYSA-N 456.527 4.248 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 44945740 ZKUXLMAKNPTWSL-INIZCTEOSA-N 481.014 4.413 0 40 JIAB CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CCn1c(S)nnc1-c1cccs1 48354014 JDJIKNDEFVORQR-UHFFFAOYSA-N 470.599 4.306 0 40 JIAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc4c(c3)CCC4)CC2)c1 49001721 TZSLSMZXIFMRRW-UHFFFAOYSA-N 497.642 4.009 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)N1CCN(c2ccc(F)cc2)CC1 57487295 KFPDWHQMMWTGKL-UHFFFAOYSA-N 465.916 4.346 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 59816885 PVHPSYMIHZDPJM-CBGDNZLLSA-N 487.560 4.394 0 40 JIAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4cccc(Br)c4)c(=O)n23)c1 64788058 QDUQRRYAZJERCB-UHFFFAOYSA-N 486.347 4.455 0 40 JIAB COc1ccc(-c2nc(CC(=O)N3CCC[C@@H](c4noc(C(C)C)n4)C3)cs2)cc1OC 72232213 CUFQARVJQJXDJJ-MRXNPFEDSA-N 456.568 4.282 0 40 JIAB Cc1nc(C2CC2)nc2sc(C(=O)Nc3ccccc3CN3CCC[C@@H](C(N)=O)C3)c(C)c12 78720337 MJXKJSAJFXOHBO-GOSISDBHSA-N 463.607 4.135 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2S(C)(=O)=O)c1 95945117 QXZGSHJRLWCMJH-QFIPXVFZSA-N 462.531 4.252 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 96318884 IQKIODBYROXEDT-JTSKRJEESA-N 472.975 4.286 0 40 JIAB O=C(Nc1ccc(Br)cc1F)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 96820688 LETVUOTZHACGPZ-LDADJPATSA-N 454.259 4.472 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c1C 101164820 KIOHZVDKOXSEGJ-NRFANRHFSA-N 451.596 4.290 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102709741 LMTGYTVVQHRCGZ-YPAWHYETSA-N 495.329 4.214 0 40 JIAB O=C(NC[C@H]1CCCCN1Cc1ccccc1)[C@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 107345267 ZSMVJRBPOUOLDJ-FCHUYYIVSA-N 485.575 4.311 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)C(C)C)cc1 108993374 DOZVXZHNZJVKDE-NRFANRHFSA-N 481.622 4.298 0 40 JIAB COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c12 208208783 GVZKSVPLOKPVRT-GVPUVRQISA-N 476.617 4.383 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)CCc2ccc(OC)c(OC)c2)cc1 216295132 OQSSSAZVJNTUGA-UHFFFAOYSA-N 484.574 4.393 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222819438 FCKGNJLNVDHNMO-KRWDZBQOSA-N 458.986 4.376 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223120190 MUMTZGYAQMWGLH-HXUWFJFHSA-N 457.574 4.442 0 40 JIAB CCc1ccc(CC)c(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 223142462 FLMGKDJIMDTEHG-UHFFFAOYSA-N 463.043 4.323 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223241310 LYJLUMCGUKJPRB-QHCPKHFHSA-N 466.965 4.114 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)s2)cc1 223479667 GZDDNRAFLJIIPH-UHFFFAOYSA-N 493.010 4.294 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1C 223959472 WFOIJSFJQNGJRI-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224042431 WNMGMIABJMGNKU-LJQANCHMSA-N 473.573 4.142 0 40 JIAB C[C@@H](CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 224233914 PSYFSHKEAZVLSE-SBUREZEXSA-N 470.978 4.216 0 40 JIAB Cc1cccc([C@H](NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c2ccccc2)c1 224482700 CJNVWSNMXCGWMY-XMMPIXPASA-N 456.995 4.316 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224918847 JONLHGFPLWRNOA-VWLOTQADSA-N 477.586 4.023 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cc(C)ccc1C)S(C)(=O)=O 225171319 JAUXPSZVYKXAHK-GOSISDBHSA-N 475.636 4.444 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 225310564 IZMPZLUSGZXDKY-IBGZPJMESA-N 468.575 4.085 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 225535343 TVAPZZWGMSCORN-BWKNWUBXSA-N 466.578 4.441 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@@H](C)C(=O)NC(C)C 225613926 NWVKXCCSNJHWGS-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCC1(c2ccccc2)CCOCC1 225649927 DAUXXWJCGWTBEP-UHFFFAOYSA-N 478.614 4.131 0 40 JIAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)s1 225874876 RPXAZOWPTXVADM-UHFFFAOYSA-N 495.479 4.137 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)OCc1ccccc1 251156398 MHNKKLPLVMVJIQ-NVGWLYTESA-N 490.527 4.352 0 40 JIAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(C1CCCC1)CC2=O 253401577 NILXQJMDGGCSFF-XVKSFEOWSA-N 467.654 4.103 0 40 JIAB COc1ccc([C@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C(C)=O)cc1 257259635 KZGWHONOYFXPLY-AREMUKBSSA-N 462.521 4.459 0 40 JIAB CC1(C(=O)N2CCOC[C@H](Cc3cccc4cccnc34)C2)CCN(C(=O)c2ccccc2)CC1 257267348 MGWXQGUNKXIWBV-JOCHJYFZSA-N 471.601 4.195 0 40 JIAB Cc1cccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)c1 260897691 KBRDSXKRMGVZKN-DHLKQENFSA-N 466.578 4.441 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408671983 YOGCJTWOQOXNHQ-NVXDSCFRSA-N 474.557 4.142 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)c3ccccc23)c1 408722149 PIYQTBJNBJKSGI-UHFFFAOYSA-N 458.495 4.450 0 40 JIAB Cc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1Cl 409189670 MQTJJURNBKKZNF-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1 409328351 STQFNMWAROCOSQ-MHWRWJLKSA-N 478.311 4.275 0 40 JIAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)C2(c3ccccc3)CCOCC2)N1Cc1ccccc1F 1848355752 CYZWZXMVGQDCNP-RPBOFIJWSA-N 464.581 4.446 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(SC)cc2)cc1 839937 YZFVKPATSAMFQP-UHFFFAOYSA-N 462.637 4.261 0 40 JIAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCCC4)c3n2)cc(OC)c1OC 862896 UFMHYTUAKUPDRG-UHFFFAOYSA-N 478.471 4.457 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)c1 876343 UAFJEPGTCOWYRH-UHFFFAOYSA-N 474.970 4.438 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 914623 DAWIOFICOVIVFH-QFIPXVFZSA-N 468.619 4.440 0 40 JIAB COc1cc2cc(CN(Cc3ccc(C)cc3)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC 920231 HUVUWZWCKDTSHB-UHFFFAOYSA-N 453.608 4.386 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C(C)(C)C)cc2c1 925873 WVCGIVSENORGDP-UHFFFAOYSA-N 460.582 4.043 0 40 JIAB COc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1 931144 PQBPFGVIDAJPER-MHZLTWQESA-N 496.567 4.194 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCCC2)cc1 933185 OFUPBCHCTOXVPK-QGZVFWFLSA-N 470.682 4.349 0 40 JIAB CCC(=O)Oc1ccccc1[C@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 1007135 SOYUOSPOLVZNNL-JOCHJYFZSA-N 450.520 4.410 0 40 JIAB O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)N1CCCCCC1 1329585 XPBATLKAYQAWEJ-UHFFFAOYSA-N 472.592 4.032 0 40 JIAB COC(=O)c1ccc(CN2C(=O)[C@@H](C)N(C(=O)c3c(F)cccc3F)c3ccccc32)cc1 1385987 SMBRYTPCKHXHRV-OAHLLOKOSA-N 450.441 4.334 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)cc1 2092422 HDRHSPSWXIOFCS-LSYYVWMOSA-N 465.553 4.370 0 40 JIAB biogenic CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2149284 SQUCESULCYBBJP-IBGZPJMESA-N 457.548 4.025 0 40 JIAB biogenic CCc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C=C2C 2337976 CXORYSAZRIXWBO-AREMUKBSSA-N 462.571 4.495 0 40 JIAB O=C(Nc1ccc(Br)cc1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015424 ZRAZXBZLBWFSIO-UHFFFAOYSA-N 468.351 4.238 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3 6860749 NNYBABHEQGOTCG-UHFFFAOYSA-N 457.621 4.276 0 40 JIAB CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1Cc1c(CO)cnc(C)c1O2 8589070 LGJXOXNURRRNEC-UHFFFAOYSA-N 464.591 4.305 0 40 JIAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(C(C)C)cc2)c2cccnc2)cc1 8718013 ODFZXIXIHQZGSU-HSZRJFAPSA-N 458.605 4.007 0 40 JIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1nn(C)c(=O)c2ccccc12 8723611 LMJKYEWVSGCVIX-UHFFFAOYSA-N 463.559 4.245 0 40 JIAB CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)C1=O 8850931 SLVWHLUGNSWGHE-RUZDIDTESA-N 498.653 4.202 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1nnc2ccccn12 9043631 KYGUPRWHXMPHOY-CYBMUJFWSA-N 464.922 4.174 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1c2ccccc2OC[C@@H]1c1ccccc1 9056486 QZWHQIRBKKYFQR-JOCHJYFZSA-N 495.626 4.125 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nc(-c4ccc(Br)cc4)c[nH]3)ccc21 9126812 IAQMRLUNICSZAY-UHFFFAOYSA-N 492.420 4.136 0 40 JIAB C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 9192906 TYZLLRLWFJDLHL-AWEZNQCLSA-N 470.360 4.040 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2Cl)cc1Br 9237752 KTAUNBMXGLNGJZ-IAGOWNOFSA-N 494.802 4.409 0 40 JIAB Cc1nnc2n1N[C@@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(Br)cc1Cl)S2 9237940 RNAGZECJLZITRR-HOTGVXAUSA-N 464.776 4.400 0 40 JIAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 9307869 SDNBSGNGPONZNZ-UHFFFAOYSA-N 465.362 4.013 0 40 JIAB O=Cc1cc(I)c(OCc2ccccc2)c(I)c1 9310510 UIUDJSLESUFLPU-UHFFFAOYSA-N 464.040 4.287 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9376280 NLTOBRGCRXDUHY-CSKARUKUSA-N 492.963 4.453 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)cc1OC 9480925 LRCORWCYSXPLSH-UHFFFAOYSA-N 498.542 4.337 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)Sc1nnc(NC(C)C)s1 9493068 NKKSMNXCFAWHHY-HNNXBMFYSA-N 495.671 4.112 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)ccc1C 9493919 FCXNZPIZNDUTSM-IBGZPJMESA-N 499.614 4.109 0 40 JIAB COc1cc(CN(C)C(=O)Cn2cnc3sc(C)c(C)c3c2=O)ccc1OCc1ccccc1 9607227 LJSWWULTHRUQLL-UHFFFAOYSA-N 477.586 4.321 0 40 JIAB Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9677716 NUCISJMLFNNGNR-DEOSSOPVSA-N 483.615 4.215 0 40 JIAB O=C(COc1ccc2ccccc2c1)NC(=S)Nc1ccc(I)cc1 9805890 TWTQGZXPZXPDAK-UHFFFAOYSA-N 462.312 4.336 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3ccc(-c4ccc(Cl)cc4)nn23)cc1 9829046 GOQLYSMWJZABJH-UHFFFAOYSA-N 452.927 4.134 0 40 JIAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c2nccn2C)c1 9883244 PHNPIPCBTCKTPX-JOCHJYFZSA-N 457.596 4.047 0 40 JIAB CCCOC(=O)c1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1N1CCOCC1 9933577 CNDSYGZIXQHDDT-UHFFFAOYSA-N 491.382 4.422 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)c2n1 9949565 IHQCQNPUYWKARP-HNNXBMFYSA-N 471.406 4.187 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9952831 WHTJWKZNIAOXEI-UHFFFAOYSA-N 479.533 4.084 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1 9963652 RSWCFGHZFPYGQJ-UHFFFAOYSA-N 474.922 4.173 0 40 JIAB CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)sc2c1 9969659 HTXGPPBQLKIEGM-UHFFFAOYSA-N 471.796 4.461 0 40 JIAB O=C(Nc1ccccc1Br)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327643 UQHKVLDAAGITBN-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB C[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1c2ccccc2C[C@@H]1C 11484265 WXHKPBDPTSQMCI-ROUUACIJSA-N 451.596 4.368 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 12536923 NTRAWMUAGBLIBG-UHFFFAOYSA-N 451.514 4.034 0 40 JIAB CC[C@@H](C)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2o1 12734954 YXAJBHSAUNYWAN-GFCCVEGCSA-N 453.973 4.289 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 12767711 PBNJJERXGHAMKB-OAHLLOKOSA-N 457.415 4.426 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)C1=O 12879664 IBRWYAGHXJAGPC-VKGTZQKMSA-N 471.557 4.093 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)c2c(C)c(C)sc2n1 13095270 FMCZFIYHTOCHFX-UHFFFAOYSA-N 458.653 4.425 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNC(=O)c1ccco1 13506877 GMZUWBRYSYTBBF-XMMPIXPASA-N 479.602 4.208 0 40 JIAB CCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(=O)c1ccc(F)cc1 13544466 HONPGUXLAUNBID-QGZVFWFLSA-N 461.559 4.341 0 40 JIAB COc1ccccc1CNC(=O)Cn1c(C(=O)OC(C)C)cc2c1ccn2-c1ccc(F)cc1 13565031 UKRAKFUQDQQVQU-UHFFFAOYSA-N 463.509 4.461 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCCSCc1ccc(Cl)cc1Cl 13717331 CBMCJYWTHVHUAG-UHFFFAOYSA-N 451.375 4.419 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 14138946 BQLVFTPIQLWKQS-RNWIMVQKSA-N 499.567 4.132 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nn2c(CC)nnc2SCc2ccccc2)cc1 14269210 GMZRRFXALDZLJN-UHFFFAOYSA-N 455.609 4.180 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3)cc2)c(OC)c1 14397710 MTIFAKPMACAWNN-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccncc2)cc1 15321358 OWBDGPKXVZUVKF-HSZRJFAPSA-N 492.576 4.193 0 40 JIAB Oc1nc(CN2CCN(c3ccccc3)CC2)nc2c(Br)cc(Br)cc12 16046425 YMXPNXBOOWAFER-UHFFFAOYSA-N 478.188 4.183 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1 16226804 UMJZWQAFKDCFIQ-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccncc4)nn32)c1 17243923 APNYXTPDWUVRCX-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1c(Cl)cccc1Cl)N1CCCN1[C@H]2c1ccc(Br)cc1 19171396 LLYHWUSAOTXZRZ-BQFCYCMXSA-N 481.177 4.292 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1Cl 20006347 MSZPIODCSDVGSH-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 20106417 ZRWDNQCZDWENJJ-QGZVFWFLSA-N 486.565 4.300 0 40 JIAB COc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC 21148637 CBUBWPQOGHREDN-RUZDIDTESA-N 465.550 4.468 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1 22298873 CRKDQAFCZHYHBJ-AWEZNQCLSA-N 450.486 4.151 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22428403 UIUXBJLADQNUGN-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 23387525 NHDOMRRFTCTDKM-LSDHHAIUSA-N 470.469 4.067 0 40 JIAB CN(CC(=O)Nc1cccc(OCc2ccccn2)c1)S(=O)(=O)c1ccc2ccccc2c1 26246454 SEMOMKOBDCDOHZ-UHFFFAOYSA-N 461.543 4.073 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 28208230 VWAYHCJXTXDTHW-UHFFFAOYSA-N 479.042 4.231 0 40 JIAB Cc1cccc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1C 28231678 UEKDZRLUSGKPGH-IRXDYDNUSA-N 453.963 4.079 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCCN3CCCCC3)c2)cc1 30835541 LVKUZIQYDHIMNC-UHFFFAOYSA-N 450.004 4.055 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nc3cc(OC)ccc3[nH]2)c(C(=O)OCC)c1C 32697697 GOSGRHQFIPISBZ-UHFFFAOYSA-N 477.564 4.026 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 32894881 ONIVPOVMQFBALL-QPPBQGQZSA-N 463.486 4.303 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3Cc3ccccc3)CC2)cc1 33302414 AVAKYIFTENDLSV-UHFFFAOYSA-N 488.613 4.048 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1 36364854 XGIJQDFSHIQSHB-OALUTQOASA-N 450.564 4.393 0 40 JIAB O=C1C[C@@H](C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)CN1CCc1ccccc1 48332467 NHTQOGOOJHANGZ-JOCHJYFZSA-N 492.417 4.464 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(Cl)cc4)c32)c(OC)c1OC 49546822 LDPQWZWZEWPAEI-HNNXBMFYSA-N 456.882 4.329 0 40 JIAB Cc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)cc1Cl 67301195 QGPGHFGCDKAIAO-UHFFFAOYSA-N 479.886 4.373 0 40 JIAB Cc1cccc(N(C)C(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c1 67318096 QSLNDXCYUCMWQZ-UHFFFAOYSA-N 451.486 4.085 0 40 JIAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(C)n1Cc1ccccc1 84080266 SOPSRNQCGPEBTO-UHFFFAOYSA-N 479.024 4.246 0 40 JIAB C[C@@H]1Oc2ccc(NC(=O)c3ccsc3NC(=O)c3ccc(Cl)cc3O)cc2NC1=O 84678156 RWVITFDOIFEZTI-JTQLQIEISA-N 457.895 4.331 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)/C=C/c2ccccc2)CC1 97133836 KJSWRXSAKVWKSA-JAFZRSPPSA-N 473.617 4.217 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)CC2)cc1 102080724 ZQIWBQZATGLITM-FNXDDIEXSA-N 490.600 4.050 0 40 JIAB COC(=O)c1cc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc(C(=O)OC)c1 107736295 JLQPVNIYCQKDEQ-UHFFFAOYSA-N 466.515 4.263 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 107905703 IHGGIUIUGVVMOJ-CXUHLZMHSA-N 466.309 4.464 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 216304442 MLVXHJGZXHLYMB-UHFFFAOYSA-N 487.025 4.329 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 217533340 VGMMKDDXOGBKOM-IOKPGSKQSA-N 469.541 4.154 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 223282987 SBIQSEFJMCQIOG-KRWDZBQOSA-N 480.612 4.153 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2cccc(C)c2)cc1 223543987 UYQQNVJYKVQGGE-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 223774716 UVZMHRCJEBDNHH-VWLOTQADSA-N 488.584 4.133 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1C 224010829 DXXGIFKDCYMGLW-DHIUTWEWSA-N 450.564 4.052 0 40 JIAB Cc1ccccc1N(CCCC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 224022551 TUHNTRQFYQGZGV-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(OC2CCCC2)cc1 224375313 HEAHZOAKTFRRPZ-UHFFFAOYSA-N 472.607 4.372 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc2ccccc12 224383314 KVBJWVYWQCJWJO-DEOSSOPVSA-N 454.592 4.142 0 40 JIAB CCOc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225173203 OLUURYJLMIKJDR-UHFFFAOYSA-N 491.635 4.228 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225368061 QPZCPBXLEOFTMC-PMACEKPBSA-N 456.583 4.195 0 40 JIAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@@H](C)C4)cc3)CCOCC2)cc1 225584238 OCDKPAPOHBHVNT-OAQYLSRUSA-N 452.595 4.493 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)n1c(C)c(C(N)=O)c2ccccc21 226367322 XHAYXICWMRXMKN-UHFFFAOYSA-N 466.129 4.271 0 40 JIAB Cc1cc(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3)C2)nc(N2CCCCC2)n1 257270253 MTIRTVXLTZOGRK-FQEVSTJZSA-N 458.566 4.377 0 40 JIAB O=C(NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1)c1cccnn1 257326972 WZHZUJAXKCKZOV-ANZRSOPBSA-N 457.574 4.226 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 260728464 BMODFFVUGHFGNP-ZBFHGGJFSA-N 471.406 4.280 0 40 JIAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 408573307 AXGLQYSQFRMNNH-INIZCTEOSA-N 463.397 4.230 0 40 JIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Br)cc2F)ccc1OCC 408585592 GSSYFEXINMPTPR-UHFFFAOYSA-N 461.309 4.356 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408653328 FGKOBUGPPVNFLQ-BKOMJCAWSA-N 487.339 4.324 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@@H]2C1 408653650 ADYMONHIFPSGBE-ZTFGCOKTSA-N 454.910 4.061 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1C 408662991 NEGZAQHMALGRGY-SAVREHANSA-N 474.557 4.188 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@H]1c1ccc(F)cc1 408808424 ITFCDQFZQBRSBE-QAHUDSGCSA-N 498.579 4.383 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409125978 KXLQSVWYYZFXLM-GOSISDBHSA-N 451.596 4.445 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccc(F)cc1 409171118 YDTKGPRNGJNQFW-GOSISDBHSA-N 495.938 4.166 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C)cc2)C1=O 409233492 SMEPXBLYWWBTPU-PXLXIMEGSA-N 471.513 4.114 0 40 JIAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409361866 QCHAWVUCYHGJHH-UHFFFAOYSA-N 474.583 4.388 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)C1=O 409374674 WHLRZXVFKKXJTB-KEBDBYFISA-N 470.547 4.313 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1 409386703 FTNHNSXRCOADRG-UHFFFAOYSA-N 473.422 4.116 0 40 JIAB CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)C2=O)cc1 524731593 DCHHAFMRACMMJM-VUVIEMBPSA-N 490.648 4.047 0 40 JIAB biogenic O=C(Nc1nc([C@@H]2CCCN2CC(=O)N2CCCC2)cs1)c1ccc(C(F)(F)F)cc1 585268767 GOOGJIQYUXIFTH-KRWDZBQOSA-N 452.502 4.174 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCc3ccccc32)c1)C(=O)N1CCC[C@@H](c2nc3ccccc3o2)C1 623166737 UZJDYGLQYYSTHA-OAQYLSRUSA-N 494.551 4.375 0 40 JIAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCN1CCCC1)C2 643559231 RMWVUVBMODMHCO-RUZDIDTESA-N 462.034 4.117 0 40 JIAB CCN1CCCCN(S(=O)(=O)Cc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561998 HNOGOCMNIAAUEL-NOZRDPDXSA-N 470.635 4.465 0 40 JIAB CCn1cc(C(=O)N2CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C2)c(C2CC2)n1 643565304 BXDANPLPSCXLLJ-UHFFFAOYSA-N 465.642 4.137 0 40 JIAB CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 1528329549 ROYICBBZEVCNPX-PKTZIBPZSA-N 452.551 4.062 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccc(F)cc2)C(=O)c2cnccn2)cc1 921494 YGUPOXNMVYDLGW-RUZDIDTESA-N 476.552 4.457 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339341 JTXMATKWYYYVFZ-RUZDIDTESA-N 469.501 4.017 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 2096910 LMQBFKAKFQKRFJ-SQJMNOBHSA-N 461.562 4.060 0 40 JIAB biogenic O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 2618679 HNKFKYFVIAQNKJ-UHFFFAOYSA-N 475.954 4.312 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(C)cc3c2=O)cc1 2693218 BJHTXDCYPKGQOK-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccc(OC)cc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615251 ALPAGPDROZUYRU-ICGLJUEVSA-N 474.513 4.284 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C 3643471 CILSVTCAWFKCEX-GOSISDBHSA-N 462.483 4.190 0 40 JIAB CCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 5220614 ZCWMTUHGUHJIQN-UBWHGVKJSA-N 450.944 4.431 0 40 JIAB O=c1c(-c2ccc(OC(F)(F)F)cc2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1 5415007 YIFZPFBZEVXNOC-GOEBONIOSA-N 496.532 4.283 0 40 JIAB biogenic,in-vitro COc1cc([C@H]2c3cc4c(cc3[C@@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 8656073 OWZJVOYADMZDSO-PAWHMVCQSA-N 493.487 4.365 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1 8705409 SADKQLNRFWNFKQ-UHFFFAOYSA-N 478.570 4.353 0 40 JIAB COc1cccc(C(=O)NC(NC(=O)c2cccc(OC)c2)c2ccc(Br)cc2)c1 8763523 BOTJJVAXRMWDJA-UHFFFAOYSA-N 469.335 4.325 0 40 JIAB Cc1ccc(-n2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nnc2-c2ccncc2)cc1C 8825905 GOINKWWPPMNXSI-UHFFFAOYSA-N 479.631 4.489 0 40 JIAB COc1ccc(COc2ccc([C@@H]3[C@H](S(=O)(=O)c4ccccc4)CON3C)cc2OC)cc1 8873805 NELPYWVWMMZRHW-JWQCQUIFSA-N 469.559 4.043 0 40 JIAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)cc1C 8934200 DXJKHWBDMFPWBJ-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)c2n1 8941905 XNAUKWWZOGHFQD-UHFFFAOYSA-N 486.001 4.415 0 40 JIAB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccco3)c3cc(Br)ccc32)cc1OC 9190674 VGAVLWCSTIYHOW-HSZRJFAPSA-N 486.318 4.067 0 40 JIAB O=C(Nc1nc(-c2ccncc2)cs1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9221420 DYYJFZDUDKOZQO-UHFFFAOYSA-N 478.599 4.398 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 9305203 CTXOAOKEOHIWDU-UHFFFAOYSA-N 465.966 4.283 0 40 JIAB COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)c1OC 9382153 YPLAZFXGSBWHHZ-IBGZPJMESA-N 485.587 4.128 0 40 JIAB O=C(CCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O)Nc1ccc(F)cc1 9409947 SXKMWFZEXRWCRL-UHFFFAOYSA-N 457.914 4.094 0 40 JIAB Cc1c(Cl)cnc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1Cl 9509650 ZUYZFLZMNJGUTQ-UHFFFAOYSA-N 461.227 4.247 0 40 JIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)C1=O 9550098 HHUYMALVCGIMRT-MHZLTWQESA-N 491.519 4.061 0 40 JIAB CCSc1nnc(NC(=O)CCC(=O)N(C)c2ccccc2C(=O)Nc2cccc(OC)c2)s1 9613358 RANOAHNZKOKWKJ-UHFFFAOYSA-N 499.618 4.293 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2nc3sc4c(c3c(=O)n2C(C)C)CCC4)cc1 9631995 GFXIEAYDASINRM-MRXNPFEDSA-N 498.674 4.414 0 40 JIAB O=C(NCCCSc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9672359 WMYWAYKLNOEOFP-UHFFFAOYSA-N 484.599 4.171 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9724384 SPJJYFLZGBJCJB-UHFFFAOYSA-N 478.412 4.132 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)/C=C/c3cc(Cl)c4c(c3)OCCCO4)CC2)c(F)c1 9731214 SOXASEQDVBUOHC-ZZXKWVIFSA-N 458.917 4.205 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1 9884079 HBYQDGNBKIJMKH-UHFFFAOYSA-N 479.602 4.346 0 40 JIAB Cc1nn(C)c2c1[C@@H](c1ccc(OCc3ccccc3)cc1)[C@H](NC(=O)c1ccccc1)C(=O)N2 9884613 VZSRFBHNWLLGKV-RPBOFIJWSA-N 466.541 4.190 0 40 JIAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(O)n1)C(=O)Nc1cc(Cl)ccc1C 9908952 JUZPWHVKFPTUKL-KRWDZBQOSA-N 477.995 4.486 0 40 JIAB CCCCOc1ccccc1CN1C(=O)[C@@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 9925779 CXUMBJSXYLZFIL-SANMLTNESA-N 494.617 4.184 0 40 JIAB CCc1ccc(N2C(=O)N(Cc3cc(C(=O)OC)ccc3OC)c3ccccc3S2(=O)=O)cc1 10272666 JXWIKRFCUWMCDB-UHFFFAOYSA-N 480.542 4.380 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 10475566 YREOOEIVGXAAFI-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)c(Cl)cc12 11867501 YAWAJKFZIBNMOT-QFIPXVFZSA-N 477.966 4.226 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccco3)C2)c1 12420747 HXFDHMSZVCDWTL-INIZCTEOSA-N 492.351 4.388 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cccc3cc(C)cnc23)ccc1C 12585180 HWPUOHKCRFLSEN-UHFFFAOYSA-N 497.598 4.462 0 40 JIAB CCn1c(SCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)nnc1-c1ccc(Cl)cc1 12653475 GTYKLRNDCNMEMV-UHFFFAOYSA-N 470.986 4.294 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 12793051 FWJIAKVLTVZGCM-CJNGLKHVSA-N 471.442 4.104 0 40 JIAB COc1ccccc1CN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12875010 MIBWZNPNBQFEND-CHJDUVSTSA-N 495.579 4.417 0 40 JIAB biogenic CCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1 13138362 FPRKDLTUAKKKMQ-UHFFFAOYSA-N 470.595 4.180 0 40 JIAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1OC 13496243 SCRDLHQQZBDDOF-AREMUKBSSA-N 455.562 4.081 0 40 JIAB CCOCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC 13497815 RZEMXASJFDFPKG-RUZDIDTESA-N 488.650 4.363 0 40 JIAB COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC 13504029 FJGCFOQIEHRXJG-QHCPKHFHSA-N 485.032 4.319 0 40 JIAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504629 RDLZPRJWWSHPIJ-MHZLTWQESA-N 468.605 4.258 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1C 13612796 FOQXGHMWBHZCDX-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(F)cc2)cc1 13668608 AAEBEYKKEIXYBL-SFHVURJKSA-N 468.550 4.398 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)s2)cc1 14640428 YDYQXTOYMFYDFQ-UHFFFAOYSA-N 497.646 4.009 0 40 JIAB CCOc1ccc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1OCC 15780869 DQZNKQWRIAYUSQ-HSZRJFAPSA-N 489.615 4.499 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 15920496 BJFJOFPCYFADAC-KGWIZABPSA-N 472.537 4.213 0 40 JIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16450836 PRFTYMYCAAVTHD-VOTSOKGWSA-N 484.169 4.436 0 40 JIAB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@H](/C=C/c3ccco3)[C@H]2C(=O)N1c1ccc(Br)cc1 16711912 DRSNLTDTARXFPZ-MSYVOXANSA-N 489.372 4.253 0 40 JIAB COc1ccc(Nc2nc(N3CCN(c4ccccn4)CC3)nc3c2C(=O)CC(C)(C)C3)cc1 18156331 CRCPIHYBHRHLJB-UHFFFAOYSA-N 458.566 4.106 0 40 JIAB COc1cc([C@@H]2CC(=O)c3cn4nc(-c5ccc(Cl)cc5)nc4nc3C2)cc(OC)c1OC 19816650 VZYFSGISEBURQV-AWEZNQCLSA-N 464.909 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2C)cc1 19932155 YKKQYXGDMIHUSI-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB Cc1ccc(C)c(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(=O)(=O)N(C)C)c1 20244572 HMXNMUQFSBABAR-UHFFFAOYSA-N 465.619 4.145 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 20492744 HNWYEYVLDFRBET-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB Cc1ccc([C@H](NC(=O)CSc2nnc(COc3ccc(F)cc3)n2N)c2cccs2)cc1 21732313 GIHPOLDJSRTLIW-QFIPXVFZSA-N 483.594 4.078 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(O)nc5c(-c6ccccc6F)nnn5c4c3)CC2)c1 21867393 ZWDWZJIHABDSJE-UHFFFAOYSA-N 496.546 4.368 0 40 JIAB Clc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1 22074064 KSMFUSXXCKIKMA-UHFFFAOYSA-N 453.808 4.493 0 40 JIAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc(OC)c(OC)c3)cc2s1 22565522 TUTSMAMRRLFEFT-UHFFFAOYSA-N 458.565 4.179 0 40 JIAB O=S(=O)(NC[C@H](c1ccco1)N1CCc2ccccc2C1)c1ccc(Br)cc1 22907162 AXUBNAIRXVEUCB-HXUWFJFHSA-N 461.381 4.120 0 40 JIAB CCCCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(OCC)cc2)C3=O)s1 23358294 WCZUJGPHOXCLAN-UHFFFAOYSA-N 450.520 4.332 0 40 JIAB O=C1CCc2cc(C(=O)COC(=O)C3=NN(c4ccccc4)[C@@H](c4ccccc4)C3)ccc2N1 25051959 LOXYAQJYEXDDNG-XMMPIXPASA-N 453.498 4.305 0 40 JIAB COc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O 27095288 VMJYKSHBTWMPEM-KMBIYUNPSA-N 484.552 4.172 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 28207562 UTDDATCRQRNLST-UHFFFAOYSA-N 486.977 4.147 0 40 JIAB Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 30997646 INECMLFIXGOSLC-UHFFFAOYSA-N 480.373 4.104 0 40 JIAB COc1ccc(OC)c(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)c1 33068186 XBZMKVDJWFZJMK-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCN(c2ccc(Cl)cc2)CC1 33311922 LGMFEWSTJCDXAY-UHFFFAOYSA-N 477.996 4.488 0 40 JIAB O=C(O)c1ccc(Cn2cc(/C=C3/C(=O)N(c4ccccc4)C(=O)N=C3O)c3ccccc32)o1 33643881 XDOHMFPFCOVGOX-XDHOZWIPSA-N 455.426 4.488 0 40 JIAB COc1cc(C)c(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)cc1OC 33648354 MLMWUADZZQMQNA-OQLLNIDSSA-N 461.337 4.446 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OC 35104885 CSOUZXLOXRPMAF-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB C[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC[C@H](c2nc3ccccc3s2)C1 37213042 ROLXXJNXDVSTAO-KBPBESRZSA-N 454.621 4.152 0 40 JIAB COc1ccc(Br)c(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1 40082303 IFCHEKFUDIWSQR-UHFFFAOYSA-N 496.408 4.104 0 40 JIAB COc1cc(C(=O)N(Cc2ccccc2)S(=O)(=O)c2cccs2)ccc1OC(F)F 40153263 DUVNMTZBBGXNIC-UHFFFAOYSA-N 453.488 4.389 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974652 LWUSWRJKHFNFOU-UHFFFAOYSA-N 471.554 4.071 0 40 JIAB COc1ccc2c(c1)NC1(CCN(CCCCN3C(=O)c4ccccc4C3=O)CC1)c1cccn1-2 57719415 OUHXQBMXMPYILR-UHFFFAOYSA-N 470.573 4.279 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1 58173812 FAOQEDSRIFKEGL-UHFFFAOYSA-N 476.602 4.014 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2cccc(C)c2)n1 61997058 MAVPLLTUUMXKHR-MRXNPFEDSA-N 453.033 4.431 0 40 JIAB CN(CCCNC(=O)c1cc(F)ccc1Br)C(=O)c1cc(F)ccc1Br 62620577 VAEVJENTNJBVKE-UHFFFAOYSA-N 490.142 4.382 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1ccccc1C(F)(F)F 67218662 UGGGFBOWCKGVGQ-UHFFFAOYSA-N 479.505 4.186 0 40 JIAB Cn1c(=O)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2ccccc21 96115329 ZNNNXMIMWRFXDT-KRWDZBQOSA-N 481.460 4.164 0 40 JIAB biogenic COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 100815273 NKEZYWTWEOVIMM-ZRBLBEILSA-N 492.915 4.186 0 40 JIAB CCCCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs/c1=N/c1ccccc1 101342235 AJZJPTXMJAJFIN-WCWDXBQESA-N 457.621 4.270 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1OC 101343366 OVMJXVKKJLYODX-CWTOASCOSA-N 494.547 4.411 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(F)cc2)N2N=Cc4ccccc4[C@@H]32)c(C)c1 101344405 VPRXRDPJHMXWLO-NDBXHCKUSA-N 467.500 4.204 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(-c3cc4cc(Br)ccc4o3)n2C)n1 108987938 JWYPQJFUGAXPDX-UHFFFAOYSA-N 464.370 4.487 0 40 JIAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 223542141 PDZOASPXZCZJGI-UHFFFAOYSA-N 480.630 4.009 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)S(C)(=O)=O 223842474 JQGWHVNXTRDGRH-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223923808 RMNAWENVEJAVDW-SFHVURJKSA-N 456.539 4.215 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1C 224204798 NHMSGWTZYYFLLC-SFHVURJKSA-N 499.460 4.347 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)s2)cc1 224313914 JBQJXGKCMCUPGH-UHFFFAOYSA-N 458.609 4.315 0 40 JIAB COc1cc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c(OC)cc1Cl 224556863 GTMYFUWJTQADDB-UHFFFAOYSA-N 497.013 4.112 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225251127 XTRSXPGUROSNFU-NRFANRHFSA-N 458.986 4.377 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 225688010 CUGJSQQXYWFGPD-MRXNPFEDSA-N 465.363 4.157 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1 226064941 ONXPTWIUHUHNMI-UHFFFAOYSA-N 490.217 4.088 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 226400029 ZTDVDZJDXPJTNP-GRMCPQHLSA-N 462.933 4.006 0 40 JIAB C[C@]1(O)CN(CC(=O)Nc2ccc(OCc3ccccc3)cc2)CC[C@@H]1Oc1cccc(F)c1 257298465 RLTGZHUKRRVKLP-BDYUSTAISA-N 464.537 4.248 0 40 JIAB Cc1cc(O)cc(=O)n1CCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257333121 YAFVXFGHMWNXAL-HXUWFJFHSA-N 474.483 4.415 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc2c(c1)CCCC2 260928636 JXIWAYLFDWDKGG-DHLKQENFSA-N 470.635 4.242 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)Cc2ccccc2)cc1C 408603647 CDHRAKSNJDNDQU-JOCHJYFZSA-N 480.630 4.332 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)ccc1NC(=O)c1ccc(Cl)cc1 408623827 PXWDKYKLDPPZMJ-UHFFFAOYSA-N 484.021 4.407 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408645247 UMJDYPYSKBCREH-GOSISDBHSA-N 454.482 4.063 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2)ccc1Br 408663822 OMPLTQBKPUHPMZ-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730824 IXQQTDOGMKZLPO-QFIPXVFZSA-N 452.532 4.097 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409342175 AIDWTPRIAZTRQK-GRSHGNNSSA-N 488.949 4.265 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1 409360529 AMOZACXKRPHLJI-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c2ccccc12 409364829 MQSICJLUTBIOBW-OEAKJJBVSA-N 458.539 4.470 0 40 JIAB CN1CCCCCN(C(=O)Cc2cccnc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583585 XDDXQKCIVQUHRX-VWLOTQADSA-N 471.601 4.399 0 40 JIAB O=C1NCCOCCCCN(Cc2cscn2)[C@@H](Cc2ccccc2)COc2ccccc21 2037988682 DHOGYMWOZCOPFC-QHCPKHFHSA-N 465.619 4.176 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(F)cc2)C(C)C)n1C 642299 KXMWGBWWGSGLFV-NRFANRHFSA-N 469.586 4.375 0 40 JIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 959168 AUVNQHSNKVZPBG-XMMPIXPASA-N 482.492 4.132 0 40 JIAB biogenic Cc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(Cl)cc5Cl)c4[nH]3)CC2)cc1 1325076 BPPNIDLZGYRNJD-UHFFFAOYSA-N 497.386 4.198 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 1373313 CTIPZXUUPMPPJL-UHFFFAOYSA-N 494.599 4.011 0 40 JIAB COc1cc2c(cc1OC)[C@@H]1Cc3c(cnc4c(-c5ccc(Cl)cc5)cnn34)C(=O)N1CC2 1390393 KHOWTHBAFIFZKN-FQEVSTJZSA-N 460.921 4.363 0 40 JIAB CSc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 2680761 SHULXDXZAJGYSK-XPCGLTFESA-N 492.666 4.465 0 40 JIAB O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1 2716172 ZUWZSCGLHMYWGP-DHDCSXOGSA-N 450.303 4.150 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1 2975394 WADIYRPBMJGZNY-KRWDZBQOSA-N 487.581 4.213 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 2975430 ZRQPFHNHLSRAQN-UHFFFAOYSA-N 493.972 4.462 0 40 JIAB Clc1ccc(-c2nsc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc23)cc1 4489289 KHKFPMGTGPRSSQ-UHFFFAOYSA-N 465.966 4.458 0 40 JIAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)NCc1ccccc1 6144631 IKFOYNQGQQTVIK-CQSZACIVSA-N 478.979 4.064 0 40 JIAB O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1 8684701 ZBRCVNVISCXZOZ-ZHZULCJRSA-N 479.334 4.048 0 40 JIAB Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21 8690966 ANRWQMGVDWSTIT-UHFFFAOYSA-N 465.509 4.032 0 40 JIAB aggregator COc1ccc(C(=O)NCCc2cccs2)cc1S(=O)(=O)Nc1ccc(Br)cc1 8826179 YKYRXMNDJSZGHN-UHFFFAOYSA-N 495.420 4.293 0 40 JIAB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)o1 8980673 KYHWSLUBKVGFLY-CQSZACIVSA-N 456.499 4.206 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1cccc(C(C)=O)c1)CC2 9057889 VIFVRPVVTKHGKF-QHCPKHFHSA-N 457.573 4.304 0 40 JIAB CC(C)Cn1c(=O)c(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(Cl)ccc21 9410938 RGVKWRNGNKEILM-UHFFFAOYSA-N 470.976 4.126 0 40 JIAB Cc1ccc(CN(C(=O)c2oc3cc(Br)ccc3c2C)[C@@H]2CCS(=O)(=O)C2)o1 9431424 AJQQSCCCPVDGAV-OAHLLOKOSA-N 466.353 4.235 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2C2CCCCC2)cc1OC 9440178 VCRZYNKVHARQPM-IAGOWNOFSA-N 474.627 4.195 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F 9464684 GHZVKGUIBWUKIN-NRFANRHFSA-N 492.494 4.277 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1 9525746 GTTLNMLENJTLLX-SCAKWATOSA-N 464.304 4.482 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1 9525833 WFJIIIKRJDEVHO-UHFFFAOYSA-N 490.375 4.256 0 40 JIAB O=C(CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2 9580239 AIVJVVAFVPIRRW-UHFFFAOYSA-N 462.546 4.134 0 40 JIAB COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC 9646449 DHTIGEAOACUYFB-UHFFFAOYSA-N 459.904 4.298 0 40 JIAB CCOc1ccc(-n2c(SCc3nc(N)nc(N)n3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9646589 FZXYSQXQIMBISU-UHFFFAOYSA-N 476.610 4.272 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 9796281 OWLVVQXLLKORQM-LJQANCHMSA-N 493.585 4.045 0 40 JIAB O=C(N[C@@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9875265 OXNDERCMLPKLKD-FQEVSTJZSA-N 468.406 4.161 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCC2)cc1 9933935 VHZOCKVOMRWAHG-JOCHJYFZSA-N 451.523 4.203 0 40 JIAB C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 9972816 JWHGJPUYPILKEC-RCCKNPSSSA-N 462.571 4.382 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc(OC)c1OC 10039410 FGTDWUYLWOLIAV-UHFFFAOYSA-N 497.964 4.227 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cccc(OCc3ccccc3)c2)CC1 10059890 ILIYWOGJOUEAIQ-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB Cc1cccn2cc(COc3ccc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3)nc12 11558722 RAKFZWWYNSFVQG-UHFFFAOYSA-N 467.529 4.272 0 40 JIAB CSCC[C@@H](NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)O 11865559 BAMVZGBODFLIFU-LJQANCHMSA-N 471.575 4.290 0 40 JIAB biogenic COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O 12371726 KSZXLLSNBBIWPP-QHCPKHFHSA-N 459.468 4.305 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 12532381 QPIAALBRLDDQQW-WXRFYESLSA-N 489.465 4.329 0 40 JIAB COc1cc(C(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1OCC(=O)Nc1ccc(F)cc1 12547622 ISXKDYKFRICAAW-RUZDIDTESA-N 488.519 4.105 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)cc1 12738619 BDVJDFXPKYKQDT-RUZDIDTESA-N 463.603 4.363 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 12745929 WONJDHIEPCOJDV-HNNXBMFYSA-N 455.561 4.201 0 40 JIAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(S(=O)(=O)c2ccccc2F)CC1 12763984 HGNKCCVUMUOFJV-UHFFFAOYSA-N 482.455 4.251 0 40 JIAB COCCn1c(Cc2ccccc2)nn(CN2CCC[C@@H]2c2cc(OC)ccc2OC)c1=S 12913787 IVZKOCORTWVTPS-JOCHJYFZSA-N 468.623 4.463 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13000491 JWCRXKNSZJVTAD-CQSZACIVSA-N 472.554 4.314 0 40 JIAB O=c1[nH]c(CSc2nnc3n2CCCCC3)nc2c(Br)cc(Br)cc12 13114840 PLSMUILJYOXLPG-UHFFFAOYSA-N 485.205 4.058 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c1OC 13311354 PYVRJWBMFPCUAU-KPKJPENVSA-N 459.564 4.278 0 40 JIAB Cc1nc(N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c2c(-c3cccs3)csc2n1 15143804 DDKPBEXDDBJULH-UHFFFAOYSA-N 480.644 4.120 0 40 JIAB O=C(Nc1cccc(I)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 15700168 KGEFZDHWQKKJNZ-UHFFFAOYSA-N 484.340 4.406 0 40 JIAB Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(Br)c1 15737970 FGHUOERLFDOCHG-UHFFFAOYSA-N 451.386 4.493 0 40 JIAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c(OC)cc1Cl 15970088 PMPYMIWYRWDETG-UHFFFAOYSA-N 481.014 4.322 0 40 JIAB CCn1c(CSc2nnc3cc(C)c4ccccc4n23)nc2cc(S(=O)(=O)N(C)C)ccc21 16049791 PJVHQZFJQSWODQ-UHFFFAOYSA-N 480.619 4.103 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccncc3)no2)cc1Cl 16846960 KTAQAJHXFBCTII-UHFFFAOYSA-N 462.940 4.347 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nc3nc(C)cc(C)n3n2)c2c[nH]c3ccccc23)cc1 18346546 OBQOJXGHAHPWDG-NRFANRHFSA-N 486.601 4.271 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1 18965136 AYIIHDMBBCZDIK-UHFFFAOYSA-N 481.603 4.374 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868680 ADWFOFJRNZKKDP-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20010743 QSNYSGAYMUBRAB-LJQANCHMSA-N 487.021 4.459 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 20013808 IECIIIHTKPMADQ-HXUWFJFHSA-N 482.602 4.081 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1C 20016821 NZUATXJHEWXSFQ-CQSZACIVSA-N 474.476 4.201 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 20454401 CXWCKLPKKNKGJU-UZUQRXQVSA-N 470.978 4.482 0 40 JIAB CCN(CCCNC(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccccc1 21939306 XXVSDLNLZCFYBT-QGZVFWFLSA-N 458.653 4.256 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233825 BHSBLEYJXUXQHB-SFHVURJKSA-N 486.565 4.057 0 40 JIAB CC(C)Oc1cccc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 22514849 JPXPRSHHRHGBIU-UHFFFAOYSA-N 454.523 4.105 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1C 22515247 KYQIPPHEEGSCSZ-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC 26771615 HAOKTXOIGZTZHY-PQHGNZOGSA-N 465.546 4.341 0 40 JIAB biogenic CCCOc1ccc(CN(C(=O)Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1 28228306 WGWJSQCVIUCCSG-HSZRJFAPSA-N 451.588 4.387 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 30546490 JTQBMXJVJIWCQC-QGZVFWFLSA-N 454.017 4.184 0 40 JIAB O=C(c1ccc(Br)o1)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 32280748 ZMTVKWHUBAOQGR-UHFFFAOYSA-N 453.336 4.159 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)CC1 32786985 KCGQHKSJHHLMDJ-HSZRJFAPSA-N 482.531 4.443 0 40 JIAB Cc1oc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)nc(NC(=O)c3ccccc3)c2c1C 32908108 PWIOLAIXNUDHCD-UHFFFAOYSA-N 487.541 4.169 0 40 JIAB COc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCCC3)ccc2n1 33087654 WAJIWVGGTGUBGT-UHFFFAOYSA-N 485.631 4.457 0 40 JIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 36614450 AEMFCFMXFWCPLU-WIVKEVRISA-N 465.546 4.428 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)cc1 38830258 RSEZTCTXFZVGTF-ZEQKJWHPSA-N 478.552 4.406 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)c1 39977873 RUVLRYYOCRNRSD-CYBMUJFWSA-N 456.296 4.226 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 40717825 QEUFFHOFKYVTBW-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57054178 GYYRNULMRFQPFB-HNNXBMFYSA-N 474.483 4.123 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57493963 YNAVGIZWXRXYJO-UHFFFAOYSA-N 453.589 4.038 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)ccc1Cl 62577349 BGACETJFXXMKFQ-OAHLLOKOSA-N 485.075 4.311 0 40 JIAB O[C@H]1[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]2CO[C@H](O2)[C@@H]1N1CCC(Cc2ccccc2)CC1 67879392 PLNZGGHYYTXKSZ-NZUWZFMJSA-N 484.640 4.251 0 40 JIAB biogenic,in-vitro CCOC(=O)[C@@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@H]12 100504201 MORNFWPEAYSCAK-SPOXYQPVSA-N 453.579 4.055 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@H]1C[C@H]2CC[C@H]1C2 105878535 OPIFHVWFXPFXSL-YQFWSFKMSA-N 459.439 4.335 0 40 JIAB C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222678018 GLZAOJGSEBYAQM-LLVKDONJSA-N 493.796 4.061 0 40 JIAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@@H]1C 222759079 VMFLHGFIOXPNQE-INIZCTEOSA-N 495.439 4.048 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 222785180 XGTDMKRGUGTJDA-UHFFFAOYSA-N 494.613 4.183 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccc2sncc2c1 222824449 BCYKWFGJWLQZQS-UHFFFAOYSA-N 465.984 4.142 0 40 JIAB CN(c1ccc(C(=O)NCCOc2cccc3ccccc23)cc1)S(=O)(=O)c1ccccc1 223522259 FBHRNHGXXWTAJY-UHFFFAOYSA-N 460.555 4.474 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C 223776642 GZCVVJBLQXMLGJ-AREMUKBSSA-N 474.601 4.467 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(N2CCOCC2)cc1 223921272 INDJPQFATNXBHV-FTJBHMTQSA-N 482.613 4.281 0 40 JIAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224196257 LNYZPIWBFVNCOE-GOSISDBHSA-N 461.400 4.326 0 40 JIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224385391 PAAYGIVBMOWMBL-HXUWFJFHSA-N 488.650 4.121 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1C 224704512 UMLNPSQIZSFZSD-GOSISDBHSA-N 461.400 4.387 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(Cl)cc2)cc1 225114630 LYRYVSBBQGVGOT-QNGOZBTKSA-N 456.951 4.376 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225470128 IYKGQGSAXWQOGN-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225558493 LPTFCKYYADFJNH-GOSISDBHSA-N 458.502 4.056 0 40 JIAB C[C@H](NC(=S)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)c1ccccc1 225962136 UCDKGCOAJXXJHQ-AWEZNQCLSA-N 478.632 4.407 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2cncs2)CC[C@@H]1Oc1ccc(F)cc1 257229293 FXNJJXBTUASIFR-UGKGYDQZSA-N 467.566 4.241 0 40 JIAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)c4sc5ncnc(O)c5c4C)C3)o2)c1 257335915 YMKMKDWPPPPWNI-MRXNPFEDSA-N 464.547 4.313 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 260899568 MGSBCPWLXAWRJC-GAJHUEQPSA-N 474.623 4.110 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1C 408548433 RNEVAYJCMOOYGH-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408558120 PXFBWCKJDNRKOS-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CC(C)CCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408560929 FSRYFYGILDRWAN-UHFFFAOYSA-N 450.988 4.023 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408584467 QBIWIQRXZSWUJJ-IBGZPJMESA-N 452.576 4.048 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(C)cc2)cc1OC 408619466 MQMAYQYBXHBSKF-UHFFFAOYSA-N 474.623 4.437 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)C2CCCCC2)cc1 408621523 ONJMAUTUSWWKJH-DHZHZOJOSA-N 495.689 4.176 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408639943 HOHDJEAPCZJHEU-BAJOOJPFSA-N 474.557 4.188 0 40 JIAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408648821 KHYJJMGVHBEUDD-LZQZEXGQSA-N 468.937 4.152 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408651434 CJMKPNUTFZKYNV-NEWSRXKRSA-N 480.948 4.287 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)cc2)cc1 408662395 XZPSDRVQAIMQFF-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408670078 WODZVFGEIHRWQQ-LATRNWQMSA-N 486.446 4.036 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OC)c(C)c2)cc1 408675350 WILRAELEFAHWEX-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc2c(c1)OCO2 408704305 LOUDJPAJUWLEGT-UHFFFAOYSA-N 489.775 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(F)cc2)cc1 409407732 HBCQRUHPIVGUCP-UHFFFAOYSA-N 488.606 4.328 0 40 JIAB COC(=O)C[C@H](c1cccs1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524731641 FTWBSLSPIUFRDP-MYYSRTQBSA-N 469.515 4.086 0 40 JIAB biogenic COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)C2CCCCC2)Cc2cc(F)ccc21 643588696 HXOCOKMDURUZOZ-UHFFFAOYSA-N 475.649 4.466 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc4c(c2)OCO4)C[C@@H]3C(F)(F)F)cc1 866765 QDQVQXKCJRMEPV-FXAWDEMLSA-N 474.439 4.211 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 879751 PBEYIMCVGUZEKO-HTAPYJJXSA-N 451.592 4.153 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1C 923129 DJIOSKIQSVSNCT-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB Cc1cc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2cc1C 927216 KZTMAOBPBSYPDU-UHFFFAOYSA-N 470.602 4.444 0 40 JIAB CCCOC(=O)COc1ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc2c1C 2133513 BFSYDPDGNBPUKQ-UHFFFAOYSA-N 450.443 4.215 0 40 JIAB biogenic O=C1[C@H]2[C@H](C(=O)N1c1cccc(Br)c1)C1c3ccccc3C2(C(=O)O)c2ccccc21 2503359 ABZHWZVVGOWDJC-IYZJKTGWSA-N 474.310 4.085 0 40 JIAB Cc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(F)ccc21 2691718 DWRJANUQVTZTPE-UHFFFAOYSA-N 468.481 4.060 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C1 2723576 ANPVALQQOZCNNK-LBPRGKRZSA-N 466.972 4.124 0 40 JIAB O=C(NCCSc1c[nH]c2ccccc12)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015504 RRRSIEAOYHSYCS-UHFFFAOYSA-N 488.613 4.226 0 40 JIAB COc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC 3187835 KJKXJRNRHGQVCQ-UHFFFAOYSA-N 474.542 4.314 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc([C@@H]4COc5ccccc5O4)n3C)n2)cc1 3297735 SEABXNCJMPUUII-IBGZPJMESA-N 495.586 4.191 0 40 JIAB C[C@H](Nc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3)c1ccc(S(N)(=O)=O)cc1 3448812 RMGJEMOCUWJPCT-INIZCTEOSA-N 485.679 4.377 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1 3495849 LRPUPXXEGRHYHO-UHFFFAOYSA-N 475.574 4.353 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccccc1 3524827 RJDXFMOJGAZGCF-UHFFFAOYSA-N 467.374 4.136 0 40 JIAB c1ccc(-c2csnn2)c(OCCOCCOCCOc2ccccc2-c2csnn2)c1 3844522 RMFRNTWNTGONAA-UHFFFAOYSA-N 470.576 4.215 0 40 JIAB biogenic Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)cc1 8400778 PWTPTPKQMKJPGH-HYARGMPZSA-N 459.477 4.245 0 40 JIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc(S(=O)(=O)C(F)F)cc1)OCCO3 8762901 DLBBYECGUCSMOQ-OAHLLOKOSA-N 477.529 4.483 0 40 JIAB Cc1c(S(=O)(=O)CCNC(=O)NCc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 8808590 ZMOOMFYVGBMRGW-UHFFFAOYSA-N 479.577 4.410 0 40 JIAB Cc1oc2cc(OCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc2c(=O)c1-c1ccccc1 8878174 HRMSVZQXQZQTJP-IRLDBZIGSA-N 468.553 4.428 0 40 JIAB biogenic CN(Cc1ccc(Cl)s1)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 9052544 QVCZFWRCUBNFCV-AWEZNQCLSA-N 464.012 4.041 0 40 JIAB CCCC1=C(C(=O)OCC)S[C@]2(SC(C(=O)OC)=NN2c2ccc(Cl)cc2)N1C 9431004 CPGGDQDQWKJAMG-IBGZPJMESA-N 455.989 4.244 0 40 JIAB COc1cc2c(=O)n(C3CCCCC3)c(=O)n(CC(=O)c3ccc(Cl)cc3)c2cc1OC 9435858 DWXQVALGTISQDR-UHFFFAOYSA-N 456.926 4.222 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9496728 NOUSIVVXUVZXQX-UHFFFAOYSA-N 485.997 4.278 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 9586797 RZAOHPKVWUTIEN-RUZDIDTESA-N 486.524 4.385 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(CCc3ccccc3)C1=O)oc1ccccc12 9612813 UPSPGHMTODPCRJ-HHHXNRCGSA-N 471.513 4.476 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)c2Cl)cc1 9669702 RQUXIESWILGUQX-UHFFFAOYSA-N 464.875 4.330 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1 9764649 IVXWOQJJPGQUKK-LUFJGRFYSA-N 460.574 4.463 0 40 JIAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 10220127 LTNABYLKYZDBJY-UHFFFAOYSA-N 479.533 4.171 0 40 JIAB CCOC(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 10384983 LIESZOPKAYGTPP-OUKQBFOZSA-N 459.458 4.115 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NC1CCCCCC1 11121069 KVNHHAJEVYNISI-UHFFFAOYSA-N 463.397 4.464 0 40 JIAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1cccc(OCCOc2ccccc2)c1 12138019 WDTKNEMTSDZLMK-QHCPKHFHSA-N 460.530 4.306 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)nc(CSc2nccc(C)n2)n3C)cc(OC)c1OC 12323945 BCDFMJXWNZROSF-UHFFFAOYSA-N 479.562 4.242 0 40 JIAB CCOC(=O)c1c(CN2CCN(c3ccccc3)CC2)oc2cc(Br)c(O)cc12 12410657 CLHXXLWLFNWSLY-UHFFFAOYSA-N 459.340 4.400 0 40 JIAB CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1ccc(F)cc1Cl)c(=O)n2-c1ccccc1 12411571 ICINPLFCGLAXHY-UHFFFAOYSA-N 494.954 4.179 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1NS(=O)(=O)c1ccc(F)cc1 12605459 QVFYVOADRKFDFX-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc(Br)cc1 12640963 ATCAWBFYQVHFSZ-CQSZACIVSA-N 491.386 4.369 0 40 JIAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)Nc1ccc(Br)cc1Cl 12767478 XUFUUZGNRCIGGH-UHFFFAOYSA-N 464.791 4.069 0 40 JIAB O=C(Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1)C1CCN(C(=O)C2CC2)CC1 12916640 NRPHHHOABKPPHS-UHFFFAOYSA-N 453.486 4.220 0 40 JIAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(CCOc2ccccc2)CC1 13017935 FNTLOOUGXIVTPP-UHFFFAOYSA-N 466.585 4.435 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1 13058384 AUGZMNUEOYCHDO-VWLOTQADSA-N 481.593 4.129 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 13063339 HOTZOKLUQWPAQD-UHFFFAOYSA-N 490.585 4.207 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CN(C)Cc2ccc(Cl)cc2Cl)ccc1C 13096636 KIMHJLORUIKMQY-UHFFFAOYSA-N 472.438 4.403 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3ccccc3)n2C2CCCC2)c1)N1CCOCC1 13120813 SLACVWWYJXPCDE-UHFFFAOYSA-N 484.647 4.373 0 40 JIAB Cc1sc(NC(=O)CN2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccccc1F 13564967 AFYMZRGVRJWLNQ-UHFFFAOYSA-N 464.566 4.495 0 40 JIAB C/C(=C\C(=O)Nc1ccc(S[C@H](C(=O)Nc2cc(C)on2)c2ccccc2)cc1)C(=O)O 13579141 OVZQFQIDMUABNX-OSJHKOOESA-N 451.504 4.425 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 13956097 XKKVOANKOJDYDR-SFHVURJKSA-N 451.596 4.066 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 14276612 NPOJODOEDKAQSW-UHFFFAOYSA-N 488.613 4.175 0 40 JIAB CCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cc(=O)[nH]c2ccccc12 14359992 OZDWAGUXFWGBQJ-UHFFFAOYSA-N 470.595 4.023 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1cccc(Br)c1)N(CCCO)C3=O 16752459 BTBQIDZUEVYKIV-SFHVURJKSA-N 462.727 4.445 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)cccc2c1=O 16824357 KVLSTPYWBVRGSY-QGZVFWFLSA-N 482.492 4.299 0 40 JIAB CN(c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 19937881 ZJRLFLCHDZJGLI-DEOSSOPVSA-N 450.560 4.084 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1 19973144 OIZGZOUKFUJQJK-SANMLTNESA-N 499.663 4.415 0 40 JIAB COC[C@H]1CCCN1C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)CC(C)(C)C)[C@@H](C)[C@@H]2[C@H]1O 20466405 BSRFNHRCVDOGFZ-DZPSLHJTSA-N 464.691 4.004 0 40 JIAB biogenic,in-vitro O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccccc1Cl 20467789 QDGJAHSWESCEKF-UHFFFAOYSA-N 458.946 4.264 0 40 JIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 20485143 JBCVFFGYYXOFRS-QFIPXVFZSA-N 488.537 4.440 0 40 JIAB COc1cc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4C)c4c(=O)n(C)c(=O)n(C)c4c32)ccc1O 21659091 ATQBOCVZFYBGMH-DEOSSOPVSA-N 494.551 4.232 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3ccc(C4SCCCS4)cc3)CC2)cc1 23805580 FHIZMQHNUSFPEG-UHFFFAOYSA-N 458.649 4.401 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCc2ccccc2C1 26110428 PMOSWIQXYRHICE-GOSISDBHSA-N 467.418 4.120 0 40 JIAB C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccc3nc(C(F)(F)F)[nH]c3c1)CS2 26129781 ZZWJXNJWUNIAMR-LZNRXBQRSA-N 474.508 4.241 0 40 JIAB C[C@H](c1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N(C)C 27493152 CICVVBIHFUQNEF-OAHLLOKOSA-N 494.448 4.484 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(OC)ccc4OC)cc3)n2)cc1 32578696 IPOPIWMTCBVPPJ-UHFFFAOYSA-N 461.474 4.447 0 40 JIAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 32957663 VSJYSPGICLBIMO-JOCHJYFZSA-N 497.646 4.357 0 40 JIAB O=C(COc1ccccc1/C=C1\C(=O)N(c2ccc(O)cc2)C(=O)N=C1O)Nc1ccc(F)cc1 33562952 NUYGOVLLTVPCTR-MOSHPQCFSA-N 475.432 4.056 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OC 33713737 XCRMJVOEVGQGGM-VUQQOUJSSA-N 471.941 4.366 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 35843218 OZSGSWFXERWLLT-YHZQYDDPSA-N 471.944 4.233 0 40 JIAB COc1cc([C@@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccccc2)cc(OC)c1OC 36393651 VCECERXPNWDFQI-SFHVURJKSA-N 458.561 4.314 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3Cc4ccccc4C[C@@H]3C(=O)N3CCCC3)[C@H](c3ccco3)C2)cc1 37215225 XFXNEUCSGJMULQ-RRPNLBNLSA-N 496.611 4.315 0 40 JIAB CCOc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(CC)cc4)c(=O)c4ccccc43)n2)c1 38487290 PQIMZLDGOSIWRO-UHFFFAOYSA-N 468.513 4.212 0 40 JIAB COCCCN(C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)S(=O)(=O)c1ccc(OC)cc1 40153245 MRIBTCCMXTUNOQ-UHFFFAOYSA-N 491.997 4.019 0 40 JIAB CCOc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1 41157417 RHKSIQREDXACST-KRWDZBQOSA-N 450.992 4.424 0 40 JIAB CCCn1c(=O)c2sccc2n2c(CCC(=O)NCCC34CC5CC(CC(C5)C3)C4)nnc12 45895894 ZGBRGSCXFCHKRT-UHFFFAOYSA-N 467.639 4.171 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 51357574 XPINLUOWEKXIJY-UHFFFAOYSA-N 477.517 4.101 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cccc(C)c2NC(C)=O)c(O)n1 64774876 XNKHWHSDKKCZBB-UHFFFAOYSA-N 451.552 4.113 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2ccccc2)cc1 95482658 DULLDUGQRBZRAU-WXTAPIANSA-N 489.572 4.397 0 40 JIAB biogenic COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@H](C)C1 102682610 RZBBTRFIXCGIPM-MRXNPFEDSA-N 499.409 4.175 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 107688867 TZOZOCRQTNIGGA-GOSISDBHSA-N 481.622 4.074 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1Cl 139031345 ZGKAVBQJYYYGBJ-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 222574913 JMOXSVOFCDIZMS-FOIQADDNSA-N 466.550 4.318 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 223171820 DIPXRWAPUQYFFC-QGZVFWFLSA-N 486.565 4.300 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2Br)s1)c1ccc(Cl)cc1 223519443 RDAJMTSURISBDW-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223643191 FVMVQZVWFHCVCM-LEWJYISDSA-N 463.588 4.018 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCC(C)C)ccc1Br 224098858 REPSROZOPODODF-GOSISDBHSA-N 461.400 4.326 0 40 JIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)NCCCCCC(=O)O 256027996 NHHHODMBDOMYQK-OAHLLOKOSA-N 472.563 4.316 0 40 JIAB COCCN1CC[C@@H](CNC(=O)C2(Cc3cccc(-c4cc(C)cc(C)c4)c3)CCOCC2)C1 257300206 RTIVTXAMDZAZAV-VWLOTQADSA-N 464.650 4.394 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)cc1 260890381 CVXGOJBQUKMYCK-WIOPSUGQSA-N 466.578 4.441 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1 408529508 IHDWGIJYIYBYQB-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(OC)c2)cc1 408578671 LKTMDIDMGOAELS-UHFFFAOYSA-N 492.919 4.273 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)Cc2ccccc2)cc1 408613870 WRSXHWRYEFNTRX-JOCHJYFZSA-N 450.604 4.323 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccccc1 408645707 HVQAGVMCLHMUTK-OPZHZCDLSA-N 495.362 4.287 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 408678205 DDQYTWNPKQRKOW-UHFFFAOYSA-N 486.375 4.093 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 409053615 GMGUFIYRTSNLEA-RPBOFIJWSA-O 476.000 4.202 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)Nc1ccccc1N1CCOCC1 409201989 PSEMLHQOADMOJS-XQNSMLJCSA-N 473.554 4.351 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O 409232201 OVBLVEFCFBSCQH-DEDYPNTBSA-N 487.541 4.401 0 40 JIAB O=C1CCCN1CCCOc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 585270691 PEONUJHRIALVBQ-UHFFFAOYSA-N 473.013 4.137 0 40 JIAB O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 590507074 OLWLMJLORNGRFL-UHFFFAOYSA-N 482.588 4.348 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC3CCN(C)CC3)Cc3ccccc31)N2CC 643578174 OYRWIJHTPSPTKJ-RPBOFIJWSA-N 468.686 4.137 0 40 JIAB CO[C@]1(c2ccc(C)c(Cc3ccc(-c4ccc(F)cc4)s3)c2)O[C@H](CO)[C@@H](O)C(O)=C1O 1560407710 XMESYGOGIZJULX-QFZWGZQFSA-N 472.534 4.332 0 40 JIAB COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 755277 DOZRYYGHKJJWJE-ZDUSSCGKSA-N 457.621 4.184 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1 1351772 ABASPDXXGVZLIQ-UPVQGACJSA-N 490.537 4.277 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1372413 BWROMNNNALKODO-HHHXNRCGSA-N 497.530 4.250 0 40 JIAB Cc1ccc(-c2csc3ncn4c(SCC(=O)NCc5ccc6c(c5)OCO6)nnc4c23)cc1 1373401 ASIGKPLJZIAELR-UHFFFAOYSA-N 489.582 4.452 0 40 JIAB CC(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 1511391 XPWVPSVUHDFGLE-UHFFFAOYSA-N 471.604 4.207 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2-c2ccc(C)cc2)s1 2074494 KYEHMBZBIRBDHA-UHFFFAOYSA-N 495.634 4.341 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=O 2135169 YTMROUDMDPVDIQ-ZCYQVOJMSA-N 481.508 4.446 0 40 JIAB biogenic CCc1nc2sc3c(c2c2nnc(SCCN4C(=O)c5ccccc5C4=O)n12)CC(C)(C)OC3 2235338 BGQCNYXGHFBABR-UHFFFAOYSA-N 493.614 4.141 0 40 JIAB COc1ccc(Br)cc1CN(C)C[C@@H](O)COc1ccc(Br)cc1 2629536 ZJODBUNAXOHTHH-MRXNPFEDSA-N 459.178 4.092 0 40 JIAB COC(=O)c1ccc2c(=O)n(Nc3nc(C)cc(C)n3)c(SCc3cccc(Cl)c3)nc2c1 2971856 NODOPOJDIUWMIL-UHFFFAOYSA-N 481.965 4.411 0 40 JIAB CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 3052349 MYRSETQHZBALGA-UHFFFAOYSA-N 456.364 4.162 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1 3249441 UNXDQTBPQWBJIU-MRXNPFEDSA-N 471.025 4.093 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(OC(F)F)cc1 3319396 COVUTDJNWAHSQL-GOSISDBHSA-N 459.470 4.117 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC3CC3)nc3sc4c(c3c2=O)CCCCC4)cc1 3478531 IAPLVJXUPIYUIL-UHFFFAOYSA-N 455.605 4.095 0 40 JIAB Cc1ccc([C@@H](NC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)cc1 3614863 VYFRVIWNVCKULY-RIAVHRKDSA-N 472.497 4.004 0 40 JIAB Cc1nnc2c(N3CCN(c4ccccc4F)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 8594751 MIBBXUKXJUISNB-UHFFFAOYSA-N 466.520 4.283 0 40 JIAB Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 8601600 VPQJMIVAMJSYBK-UHFFFAOYSA-N 451.573 4.397 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NCCn2c(C)nc3ccccc32)cc1 8707691 AHDIDBDDVUBKDM-UHFFFAOYSA-N 456.546 4.355 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)c1 8850953 BVEHHDVQDXXBTK-UHFFFAOYSA-N 461.996 4.395 0 40 JIAB Cc1cc(Br)c(OCC(=O)Nc2ccccc2SCC(N)=O)c(Br)c1 9050500 FJMPHVWNDUFXDG-UHFFFAOYSA-N 488.201 4.115 0 40 JIAB CCCCn1nc(C(=O)Nc2nc(-c3ccc(CCNC(C)=O)cc3)cs2)c2ccccc2c1=O 9255219 VCBYWNQVCXJBJV-UHFFFAOYSA-N 489.601 4.251 0 40 JIAB O=C(Nc1ccccc1F)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295223 FHTBAEPPSGEQNW-VXKWHMMOSA-N 461.522 4.394 0 40 JIAB CCN(CC)CCOC(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9361389 QRAIMWLLBQPELZ-UHFFFAOYSA-N 457.640 4.215 0 40 JIAB COc1ccc2cc(/C=C/C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1 9376279 NHDSJNRNHIVPNX-YCRREMRBSA-N 458.514 4.468 0 40 JIAB COc1ccc(Cn2nnnc2SCc2csc(N(C(C)=O)c3cccc(C)c3)n2)cc1 9413028 PBSBCNFFFSRWLS-UHFFFAOYSA-N 466.592 4.472 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12 9427587 RRNAMDSXIQSFRU-CQSZACIVSA-N 475.592 4.129 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4c(C)cc(C)cc4Cl)n3N)[nH]n2)cc1 9446829 GAKYEJMOOCJLIF-UHFFFAOYSA-N 483.985 4.059 0 40 JIAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 9452376 UZAGCMRMEXMEHQ-QFIPXVFZSA-N 489.634 4.492 0 40 JIAB CCCCn1c(CCC(=O)N[C@H](C)c2cccs2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9468521 DNEGYFQALYXJIF-GOSISDBHSA-N 488.679 4.492 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=S)NCc2ccco2)ccc1N1CCCC1 9510101 OSOXIQWVQSMMQW-UHFFFAOYSA-N 486.619 4.176 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c1 9569276 BSIVZHPSDOVVJX-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Cn1c(C)nc3scc(-c4cccs4)c3c1=O)CC2 9670248 PLRFPQFXYRBCLV-UHFFFAOYSA-N 481.599 4.097 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c2C)no1 9672030 LYRDXFYKPCQACF-UHFFFAOYSA-N 468.513 4.069 0 40 JIAB CC(C)n1nccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9727861 AORDWWHKDBUTDD-UHFFFAOYSA-N 462.535 4.171 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)NCc1ccc(Cl)cc1 9751121 XEQSTDQZCNHGCY-QGZVFWFLSA-N 483.977 4.384 0 40 JIAB Cc1ccc2nc(COC(=O)CSc3nnc(-c4ccccc4)n3-c3ccccc3)cc(=O)n2c1 9961178 CCCQJJMCDMSWHZ-UHFFFAOYSA-N 483.553 4.086 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccccc4Br)c3)nn12 10010205 NXAKYXYUAMITBQ-UHFFFAOYSA-N 458.341 4.439 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(C)cc2)cc1 10111191 MDGRPHAUJBVAOI-UHFFFAOYSA-N 489.707 4.295 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)c(C)cc2C)cc1 10435082 XKLGDMPZNWVRAR-UHFFFAOYSA-N 458.605 4.262 0 40 JIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 11149712 XZFDZVSVFHNYCB-UHFFFAOYSA-N 480.542 4.184 0 40 JIAB Cc1cc(NC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)ccc1N1CCCC1=O 11677476 ZXRJUNVDOXHJJN-NRFANRHFSA-N 472.383 4.277 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1 12490423 UVBDIWPSGNOUGG-QHCPKHFHSA-N 481.593 4.302 0 40 JIAB Cc1nc(Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2c(-c3ccccc3)csc2n1 12533926 XTPJUFLHQHZQDH-UHFFFAOYSA-N 484.628 4.234 0 40 JIAB COC(=O)c1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 12555856 OXXKQSYKGBDPHI-UHFFFAOYSA-N 473.407 4.426 0 40 JIAB C[C@H](c1nnc(SCC(=O)N(C)Cc2nc3ccccc3s2)n1-c1ccc(F)cc1)N(C)C 12585942 ZCZFDMVLFWAIGB-OAHLLOKOSA-N 484.626 4.389 0 40 JIAB COc1ccc(NC(=O)c2cc(C)on2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 12738980 ANDQVTABKDJCPZ-UHFFFAOYSA-N 456.307 4.352 0 40 JIAB COC(=O)CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 12774144 IUILRSXGLFTTQG-ZDUSSCGKSA-N 475.364 4.086 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c1 12795806 MMOUFDPGGPCXBB-LJQANCHMSA-N 451.386 4.248 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccco1)[C@H](C)CC 12817036 QIGJPWXQTNQNHF-CALCHBBNSA-N 485.606 4.342 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1)O[C@H](C)C2 12824346 YBNKJBXNVQGILO-GOSISDBHSA-N 484.574 4.140 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 12948746 XCBHNDYNARUNJH-UHFFFAOYSA-N 452.960 4.395 0 40 JIAB CCCn1c(Cc2ccccc2)nnc1SCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13029262 WYUXDKMDTWCRRT-UHFFFAOYSA-N 498.674 4.429 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(Cl)c1 13031037 SKIPVJKMGCAPLO-VWLOTQADSA-N 490.995 4.417 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)COc1ncnc2sccc12 13129650 AYRBPFBCXFHZCX-UHFFFAOYSA-N 453.351 4.254 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3coc4cc(C)c(C(C)C)cc34)CC2)cc1 13148786 AEKFGSGASZIUPX-UHFFFAOYSA-N 482.602 4.143 0 40 JIAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679292 MVFFQWNSKSVKCC-GOSISDBHSA-N 455.407 4.194 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 13986744 RCUZKQPHBDTQSN-UHFFFAOYSA-N 457.625 4.228 0 40 JIAB Cc1ccccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccc(Cl)cc1 14154360 SQWQWDWUWRHXGI-UHFFFAOYSA-N 454.979 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)cc1NC(C)=O 14211482 XPDRWOKEHMMMSV-INIZCTEOSA-N 486.590 4.002 0 40 JIAB COc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)c(OC)cc1Cl 15474955 JSWYRMNOQBZERP-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c1Cl 16123126 AVRUWSFGUJWBLX-UHFFFAOYSA-N 451.397 4.098 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]42)cc1Cl 16225338 HPMFRSLVILBDQY-HGSUHTGWSA-N 495.362 4.337 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccncc5)n4N)cc3)sc2c1 16755855 IQOUTGDDHQNANB-UHFFFAOYSA-N 473.587 4.370 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(F)cc4Cl)c3N)n2)cc1 16954833 MMJMRHLRZZJISF-UHFFFAOYSA-N 488.932 4.344 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 16994256 QGUPRMNKLOIIRO-HSZRJFAPSA-N 471.598 4.186 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20019349 VLXUDHKLHZMBCJ-UHFFFAOYSA-N 460.449 4.083 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1OC 20023948 JTRWARVBONLZFX-HXUWFJFHSA-N 496.629 4.035 0 40 JIAB Cc1cc(C(=O)O)ccc1NC(=S)NC(=O)c1cc(I)ccc1Cl 20152034 LCZLXZJULPMXHZ-UHFFFAOYSA-N 474.707 4.078 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c(C)c1 20460529 JSOVQFCTCIBQGM-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc2c1C 20759907 UCDULRBQLKPISL-UHFFFAOYSA-N 487.600 4.487 0 40 JIAB biogenic COc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4CC(=O)N(c5ccccc5OC)C4)c3)n2)cc1 21792321 XJVBBUUDNOAGSR-LJQANCHMSA-N 484.512 4.412 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 22275107 RUKHQPGBAFFBGU-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854833 RCVHXQVUHHMSKN-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB COc1ccc(C)cc1CN1CCN(Cc2csc(CC(=O)Nc3ccc(C)cc3)n2)CC1 22931512 AZZDEJAFTWPYEJ-UHFFFAOYSA-N 464.635 4.268 0 40 JIAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607362 ZLEYBWQRJIECPK-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-n3cccc3)n2Cc2ccccc2)cc1 28534837 ATQOOLOYVGLGNS-UHFFFAOYSA-N 461.547 4.025 0 40 JIAB O=C(Nc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1)C1CC1 30673410 NPEUJWBASILRSG-UHFFFAOYSA-N 473.558 4.391 0 40 JIAB O=C(Oc1ccccc1Br)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 32623716 XJZAVJUXFIHIOU-UHFFFAOYSA-N 467.728 4.086 0 40 JIAB Cc1cc2nc(N(Cc3cccnc3)C(=O)CS(=O)(=O)c3ccc(F)cc3)sc2cc1C 33077544 KIISEZDYSMZIDC-UHFFFAOYSA-N 469.563 4.454 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 33680929 WPGQABCIAJNACH-FQWSXGTCSA-N 474.557 4.188 0 40 JIAB Cc1ccc(CNC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 35399939 FWJLEQRZUPZORM-UHFFFAOYSA-N 450.542 4.333 0 40 JIAB COC(=O)c1cc(C)sc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](C3CCCCC3)[C@H]2C1=O 36107558 WBVKHQKSXSTCGO-AQNXPRMDSA-N 454.548 4.102 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(Cc3nc(-c4ccccc4Cl)no3)c2=O)cc1 38487316 XCRZTNPFGGSGHM-UHFFFAOYSA-N 458.905 4.272 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1Cl 44848118 PVURBSVPOZVMOP-XMMPIXPASA-N 472.994 4.329 0 40 JIAB COc1cccc([C@H](CNC(=O)CN2CCc3ccccc32)c2c[nH]c3ccccc23)c1OC 48290553 DGCQHNGCDQZCIQ-QHCPKHFHSA-N 455.558 4.496 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(OCCOC)cc3)cc2)c1C(F)(F)F 62592057 NGTDNWZKRKIIBT-UHFFFAOYSA-N 491.466 4.023 0 40 JIAB CCc1cccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2cccc(OC)c2)c1 64817431 LWAUHWXRPVHKKT-UHFFFAOYSA-N 491.617 4.271 0 40 JIAB CCCCc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)cc1 67225826 QCQTZZNHLZTVMU-UHFFFAOYSA-N 461.591 4.471 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1OC 67260914 NBGIORPDDDZYRX-LJQANCHMSA-N 474.561 4.065 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)Nc1ccccc1Cl 67318400 XPBRQKKHWJQQTH-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)c2)n1 71768458 QUUCYTMUZAJVCZ-UHFFFAOYSA-N 456.428 4.219 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 139632269 WBEPNLUZORQFTL-UHFFFAOYSA-N 485.993 4.312 0 40 JIAB O=C(COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl)Nc1ccccc1 144954382 JJJSMXJKVAOQON-BKUYFWCQSA-N 461.930 4.128 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1OC 147671380 NUWYFBIMBOBCHK-CMISJSSVSA-N 480.589 4.336 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 222574964 JMOXSVOFCDIZMS-QRWLVFNGSA-N 466.550 4.318 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 223013172 WTUHWKYDYCEMRT-VWLOTQADSA-N 494.613 4.134 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cccc(Cl)c1)S(C)(=O)=O 223545238 VZBURYOSNJFUPO-OAQYLSRUSA-N 460.983 4.233 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 223555739 YRKVECAQFYBTSU-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccco2)c1C 223715848 XWKHVGQGDZPRNA-GOTSBHOMSA-N 452.580 4.067 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1C 224054732 REAHKANFAYCVNH-UHFFFAOYSA-N 451.592 4.474 0 40 JIAB CC(C)Sc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 224133988 PBFNAWPNPMOZDS-VIFPVBQESA-N 469.441 4.139 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1Cl 224181729 LBQLUPPSAFHCIR-SFHVURJKSA-N 485.433 4.039 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)s1 225063770 KEQCOWMRBOZFAM-UHFFFAOYSA-N 462.622 4.259 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225198680 FZBQVHKWUZWDDQ-ROUUACIJSA-N 483.996 4.048 0 40 JIAB CCCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225552720 CCSVOEXLJAOCAT-HXUWFJFHSA-N 479.042 4.279 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C 225588935 SOJUMDUUDWTQGU-XZOQPEGZSA-N 451.571 4.177 0 40 JIAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)CC1 225992194 RTKZGCAFMXHUDI-UHFFFAOYSA-N 494.709 4.348 0 40 JIAB CCC(CC)C(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257259448 KYKORSVGJMQVQG-DEOSSOPVSA-N 451.007 4.155 0 40 JIAB CC(C)CN1C(=O)C2(CCN(CC(=O)Nc3ccc(C(=O)O)cc3)CC2)C[C@@H]1Cc1ccc(F)cc1 257308504 TWYALOCIKXDDLL-DEOSSOPVSA-N 495.595 4.044 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4cccc(OC(F)F)c4)CC3)CO2)O1 257311249 UIQORSMELSLAKE-YCRNBWNJSA-N 453.526 4.008 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cccc5ccncc45)C3)CCOCC2)cc1 257340548 ZGRAUBVGIVIETN-NRFANRHFSA-N 460.574 4.009 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 260912999 ZJSLSPIIGBQPIB-JPYJTQIMSA-N 458.624 4.410 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccccc1Cl 408537134 UQDICIYGIFEOSK-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408601355 FVZNQZQAHSZIDY-UHFFFAOYSA-N 490.965 4.075 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 408614303 AOVKCDFRXDRFGD-NRFANRHFSA-N 471.557 4.234 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408614428 CBVVEIJFWFWZOZ-OAQYLSRUSA-N 496.629 4.345 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408639945 HOHDJEAPCZJHEU-FEWCVYDTSA-N 474.557 4.188 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408642033 NFXQFTOZOGPKHK-PVFUSPOPSA-N 478.520 4.018 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408663298 NCRBLCRGDUEGDG-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2C)cc1 408668500 UZBWIAFJMQBBOZ-UHFFFAOYSA-N 483.746 4.320 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(F)c(F)c1 408681018 VRHULSVXCOCTKX-UHFFFAOYSA-N 478.904 4.254 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O 408685450 PLXMERPDLJVEJF-SFHVURJKSA-N 480.952 4.142 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3C)cc2)ccc1F 408695477 VOGZRJHYYOYRGK-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB COc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409379606 YKIVTKHDUDNJBS-HAHDFKILSA-N 473.554 4.107 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1CCc2ccccc2N1C(=O)CS(=O)(=O)Cc1ccc(Cl)s1 588794658 DWPBVMNLOZXPHT-FQEVSTJZSA-N 489.018 4.303 0 40 JIAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2ccnc2)Cc2ccc(Cl)cc21 643565467 GVOQLJVGPNSXKR-UHFFFAOYSA-N 488.076 4.449 0 40 JIAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3cccc(Cl)n3)C(=O)[C@@]12C 1547138704 QFSLPCNHJWKFSP-QHCPKHFHSA-N 451.866 4.039 0 40 JIAB biogenic Cc1cc(I)cc(C)c1NC(=O)CN(C)C(=O)OCc1ccccc1 858114 FTFNCWAIEOKVAV-UHFFFAOYSA-N 452.292 4.115 0 40 JIAB COC(=O)[C@H](C)Sc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1252593 UYSHYDJLQUKKFF-WMLDXEAASA-N 498.630 4.154 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1353920 KRCQHNGEEMPBLJ-DEOSSOPVSA-N 461.543 4.378 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2cc(OC)cc(OC)c2)cc1 1366817 DXDPBACAWYHTIM-UHFFFAOYSA-N 488.540 4.405 0 40 JIAB O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl 2253500 WZLFYYXYJREKEI-UHFFFAOYSA-N 450.281 4.489 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)cc1OC 2630506 ACLQOKAGSPXNJJ-UHFFFAOYSA-N 466.490 4.270 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)c(C)n1Cc1ccco1 2647912 IRHHXKXHXRXQHF-QHCPKHFHSA-N 484.350 4.159 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1 2687798 XCERWBBAOHYNAY-UHFFFAOYSA-N 498.535 4.350 0 40 JIAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2688904 QSFNUQNNRQHMDX-UHFFFAOYSA-N 488.471 4.138 0 40 JIAB CCCCCn1c(SCC(=O)NCC(F)(F)F)nc2ccc(Br)cc2c1=O 3363174 NLBUKWLLRXDVSX-UHFFFAOYSA-N 466.323 4.120 0 40 JIAB CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC)[C@@H](OC)[C@H]1OC 5063435 BVYAJDHLPIZSND-PKLSKMGNSA-N 478.585 4.411 0 40 JIAB CCn1c(CCC(=O)NC(c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 6153441 PHZFMBIDUOMULS-UHFFFAOYSA-N 490.629 4.145 0 40 JIAB Cc1ccc(NC(=O)[C@@H](c2ccncc2)N(Cc2ccco2)C(=O)CNC(=O)c2ccccc2)cc1 8445604 VIZVRAYQHQCWTB-AREMUKBSSA-N 482.540 4.122 0 40 JIAB COC(=O)c1nn(C23CC4CC(CC(C4)C2)C3)c2c1C(=O)N(c1ccc(Br)cc1)C2=O 8452542 UMSXDUOZFKFMMI-UHFFFAOYSA-N 484.350 4.158 0 40 JIAB aggregator COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(Cl)cc2)c1 8611945 VZMBELUAAJAYDK-OAQYLSRUSA-N 486.977 4.112 0 40 JIAB aggregator CC(=O)N1CCCc2cc(S(=O)(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)ccc21 8771193 QJGQBSGSAPRBIL-UHFFFAOYSA-N 484.599 4.214 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 8831616 YDRXVQHHYQHNER-UHFFFAOYSA-N 472.614 4.338 0 40 JIAB CC(C)[C@H](NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2)C(=O)O 8879047 REYCGELDZRZSBP-DEOSSOPVSA-N 479.529 4.168 0 40 JIAB biogenic COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(F)cc1F 9227508 USYROPQWZDDJIK-UHFFFAOYSA-N 474.529 4.154 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9238994 HXMNJGYTKGECGV-RBUKOAKNSA-N 488.411 4.454 0 40 JIAB Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(C)c1 9283301 SZWUIUXINFOEDH-QGZVFWFLSA-N 477.538 4.173 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 9290711 UOMFBAXXSKTNLL-GFQWBHFJSA-N 482.511 4.397 0 40 JIAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4cccc(OC)c4)CC3)C2=O)cc1 9477729 BDNQSUKFEIDULG-RUZDIDTESA-N 465.594 4.108 0 40 JIAB COc1cccc(-n2cnnc2S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c1 9670927 VHMUWWDOCMXDFH-IBGZPJMESA-N 456.955 4.243 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccccc2Cl)cc1 9730635 PVEZNCLVPZIQDB-UHFFFAOYSA-N 458.923 4.181 0 40 JIAB CCc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)s1 9877006 LWUOPBRUPIZYND-FDDCHVKYSA-N 496.589 4.249 0 40 JIAB COc1ccc(N2C(=O)N[C@H](c3ccccc3C(F)(F)F)C(C(=O)N3CCOCC3)=C2C)cc1 9884352 KAKOGDIVQOWOMG-OAQYLSRUSA-N 475.467 4.118 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 9956802 IQWIIVTVDCPEHR-UHFFFAOYSA-N 453.351 4.397 0 40 JIAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 9958445 PLQCKPUCVONHMU-UHFFFAOYSA-N 473.554 4.173 0 40 JIAB O=C(NCc1ccccc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128473 XFMWCPSNUSCFSA-OAQYLSRUSA-N 463.386 4.199 0 40 JIAB Cc1ccc(N(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)N2CCCCC2)cc1 10254529 RBJFSGZLZZNDLN-UHFFFAOYSA-N 455.580 4.032 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1OC 10314236 NQZQVANXZRRMHR-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10338036 XVIQIQNWHNYOEP-UHFFFAOYSA-N 470.522 4.139 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Br)cc1 10630374 SGALVFWZVRRFBL-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(N3C[C@H](C)C[C@@H](C)C3)n2Cc2ccco2)cc1 11427183 BBPMHKUIJIGVBZ-IAGOWNOFSA-N 467.595 4.335 0 40 JIAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OC(F)(F)[C@@H](F)C(F)(F)F 11667039 BLUVZMJOEROUSZ-RDJZCZTQSA-N 484.393 4.394 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914952 RKHDHNIQYDDGKX-LJQANCHMSA-N 459.951 4.438 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 12340553 FPIUULIXTFAZLW-UHFFFAOYSA-N 451.907 4.254 0 40 JIAB Cn1c(CNC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)nc2ccccc21 12541376 QCXGDCURKRDWPU-UHFFFAOYSA-N 450.608 4.292 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1 12557107 NWYFUPCDKGQXTG-UHFFFAOYSA-N 479.558 4.047 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 12568991 POFVQUVTBFTYOQ-WIOPSUGQSA-N 477.517 4.306 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1)N(C)C 12604924 PWIQHOWNXFJSSM-QHCPKHFHSA-N 481.618 4.146 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)N(CCc2ccccc2)c2nc(-c3ccccc3)cs2)CC1 12895884 PDYUMFDZYOELFK-UHFFFAOYSA-N 483.659 4.448 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1OC 12975979 HZCVXNYCUZETCC-INIZCTEOSA-N 473.591 4.273 0 40 JIAB COc1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)cc1OC 13040543 PCIZJTJXOCDHGT-QGZVFWFLSA-N 482.650 4.320 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2=O 13062029 MJRFDKFISQELBS-UHFFFAOYSA-N 481.563 4.097 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2SCC(=O)NCc2ccco2)c1 13062224 RWRVLWYXDXTYGS-KRWDZBQOSA-N 452.532 4.181 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12 13085717 LEMRELGEENMTNL-IAGOWNOFSA-N 494.596 4.343 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C 13096238 AASLEOHYJVMNLD-STZFKDTASA-N 450.535 4.454 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c1C 13098064 QYKOANIVPQMRQF-KRWDZBQOSA-N 488.997 4.484 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1 13124041 ITPWAQDXFKEHQU-SJORKVTESA-N 496.921 4.486 0 40 JIAB COCCNC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13508373 YRZBSWLBJFJJLP-HHHXNRCGSA-N 497.555 4.023 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5cccc(F)c5)CC4)[nH]c(=O)c23)C1 13513503 SSOKNHJLGIOWCW-KRWDZBQOSA-N 482.625 4.233 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13676888 GFDPDIDRZGZRKO-KRWDZBQOSA-N 499.416 4.351 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)c1 14231539 HJHXCVHEVGMSPM-OAQYLSRUSA-N 495.992 4.185 0 40 JIAB CC(C)OCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 14412370 VBGMOQUHMIYSSR-UHFFFAOYSA-N 459.395 4.120 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1 15172810 ONZQGBKDMUPOKX-UHFFFAOYSA-N 472.570 4.010 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccc3)[nH]n2)ccc1C 15424880 IRRQWMARGMHGJL-UHFFFAOYSA-N 462.531 4.447 0 40 JIAB O=S(=O)(NC[C@@H]1CCC[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1 16429124 PREUOHZFGJKULV-HZPDHXFCSA-N 491.462 4.057 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 16479628 NCJFRXAQNRMEFM-UHFFFAOYSA-N 464.587 4.079 0 40 JIAB CCOC(=O)N1CCC(NC(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 16493934 AYDKOMWQNQBUMA-UHFFFAOYSA-N 460.987 4.459 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccccc2OC)n(-n2cccc2)c1=S 16807102 BXDLXNVJMRZYIN-UHFFFAOYSA-N 477.546 4.018 0 40 JIAB Cc1cccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1 16903416 ZWTSLUISMOWNEV-VQTJNVASSA-N 459.521 4.444 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1 18197914 SMUMYRVCRQUMFD-UHFFFAOYSA-N 462.449 4.119 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1C 20008674 PYDSWPNBQWHLAL-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB COc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 20460767 CDYOJLQZAYXENA-UHFFFAOYSA-N 450.988 4.041 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1OC 20495812 JVJHLRYQXNRXDE-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1F 21787830 QEBLWWCYOBYPKZ-SFHVURJKSA-N 462.930 4.272 0 40 JIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3ccccc3I)n2)cc1 21839431 VSMNMBYJUCWZQY-UHFFFAOYSA-N 491.354 4.346 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCc3nc(-c4ccsc4)no3)c2C)cc1 22018121 AHDIGWIYIMXHRV-UHFFFAOYSA-N 465.535 4.024 0 40 JIAB O=C(Nc1ccc(N2CCCC2)nc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 22391510 FVRDCHOMGFQMEM-UHFFFAOYSA-N 470.982 4.066 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 22533472 MCVQBLDQCBFISA-UHFFFAOYSA-N 498.048 4.119 0 40 JIAB O=C(COc1ccccc1C(=O)N1CCOCC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 24438382 DMHWAGVKYFWKIG-UHFFFAOYSA-N 476.373 4.214 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1N1CCOCC1 24924071 NWBBTLAJJSVZPX-UHFFFAOYSA-N 451.596 4.169 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 27745819 IIHRWSLGVIVJSH-GOSISDBHSA-N 456.391 4.151 0 40 JIAB CCN(CC)C(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208973 HLBTYFWKDWFMBO-UHFFFAOYSA-N 462.593 4.226 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCc3noc(-c4ccc(Cl)cc4)n3)nnc12 29287519 VVLTZQPSULJABA-UHFFFAOYSA-N 452.927 4.450 0 40 JIAB CCn1c(SCC(=O)N2c3ccccc3C[C@H]2C)nc2ccc(Br)cc2c1=O 29874067 VIWSMUBLEYKVCM-CYBMUJFWSA-N 458.381 4.249 0 40 JIAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(Br)cc1Cl 31039360 DOUOGHNWZXYRJG-UHFFFAOYSA-N 456.793 4.333 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O 32121144 OQFOVLNBPDCZAX-CXUHLZMHSA-N 461.337 4.447 0 40 JIAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4ccccc4C(F)(F)F)nc3s2)cc1 32996102 IJBJGDQSMZRCTQ-UHFFFAOYSA-N 475.452 4.167 0 40 JIAB COc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c(OC)c1 33068169 FCKMGTIDTTZEDS-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 38753577 JKWCXOQEHWHTKJ-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1Cl 40399314 RTPYDSFIHDDJHD-AWEZNQCLSA-N 458.305 4.193 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccc(CN2CCCC2=O)cc1 44886140 XWNSEGSGLXBSJC-UHFFFAOYSA-N 467.522 4.001 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)S(C)(=O)=O)c1 44899745 MXJQXUNVUCUMLX-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4Cl)no3)c2=O)c1 48986941 QWHMWRXJHLXZQY-UHFFFAOYSA-N 450.907 4.274 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(C)C)N(C(=O)CSc3nc4cc(C)ccc4[nH]3)[C@H]2C)cc1 52483528 XSXQUSQWWHTEHA-PGRDOPGGSA-N 486.663 4.176 0 40 JIAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 57312391 XGQPJEBRDCTCCI-SANMLTNESA-N 487.556 4.454 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C)c(I)c(C)c1 57312953 IXSZXUPVAOEXGA-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c(Cl)c1 57316230 CQMGNGSILDXFMZ-UHFFFAOYSA-N 473.042 4.470 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)cc1 57317218 KQKFBIRDLPGCSE-UHFFFAOYSA-N 459.546 4.309 0 40 JIAB CCOC(=O)COc1cccc(NC(=O)[C@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)c1 58166124 JBLCGVACXNLYHO-YFXJRYMSSA-N 468.525 4.180 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)Oc3cc(C)ccc32)cc1 64986422 OLBOJCOJDUDMIZ-QFIPXVFZSA-N 490.940 4.391 0 40 JIAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C 70681142 XJBYWFYXIAOOJI-PNJJVURISA-N 479.448 4.400 0 40 JIAB CN1C(=O)[C@@H](NC(=O)NCc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21 95929410 FLPTZACUEQHWDO-JOCHJYFZSA-N 477.362 4.088 0 40 JIAB CC(C)Oc1ccc(NC(=O)c2ccc3nnc([C@@H]4CN(Cc5ccccc5)CCN4C)n3c2)cc1 96156651 LZAJZMDTFZKJMD-VWLOTQADSA-N 484.604 4.258 0 40 JIAB 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COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c1 223972531 MSGQEYJKOBEQLW-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224273933 NSRHZRXAPHPEET-RUZDIDTESA-N 489.616 4.237 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224387820 IPRMUINNMDAPAH-JKSUJKDBSA-N 485.433 4.421 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 224418419 RXJVOGMIFUMFCN-UHFFFAOYSA-N 465.575 4.480 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(N2CCCCC2)cc1 224958275 IRQJZDDUNHLGHN-UHFFFAOYSA-N 457.596 4.112 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225161003 XNOJPGSZSLDYBP-GOSISDBHSA-N 483.996 4.050 0 40 JIAB Cc1cc(Nc2cccc(C3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)[nH]n1 257251435 JQTBJONRAWTYAX-UHFFFAOYSA-N 465.501 4.444 0 40 JIAB Cc1cc(C)c(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(Cl)cc3)O2)c1 257280808 OMNDZKBGIFCIRU-BKSPAHHJSA-N 475.969 4.270 0 40 JIAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccccc4CN4CCOCC4)C3)n2)c1 257313217 URKWJSYEUCKJCY-QHCPKHFHSA-N 472.589 4.429 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 260761975 FSLNDJKNCOCYSL-AVRDEDQJSA-N 474.623 4.439 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1cccc(Br)c1 408536068 XRZMQEZLANGVFD-UHFFFAOYSA-N 487.375 4.218 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408557316 MLXMVRBLTFBXCW-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB O=C(NCc1ccco1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408614456 CKYYKLIDKBWIGI-OAHLLOKOSA-N 471.435 4.220 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C(=O)OC(C)C)C(=O)[C@@H]12 408619686 GYGQKKLSJDLWQB-BMYUDADPSA-N 479.532 4.392 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cccc3C)C2)cc1Cl 408626693 VWRPQOHXWOVNPD-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408639030 DVDKNJYRASKSCQ-IBGZPJMESA-N 468.509 4.371 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O 408658911 JHPSFEGARSHLFT-SFHVURJKSA-N 462.424 4.042 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408659732 MTVRUJSOYVDNAM-OALUTQOASA-N 474.435 4.181 0 40 JIAB CN(Cc1ccc(OCC(=O)Nc2ccccc2Sc2ccccc2)cc1)S(C)(=O)=O 408705871 PFNWQFBVBLLFQN-UHFFFAOYSA-N 456.589 4.247 0 40 JIAB O=C1N/C(=C\c2cc(Cl)cc(I)c2O)C(=O)N1Cc1ccc(Cl)cc1 408930673 AMJXTYIZOHPQPH-NSIKDUERSA-N 489.096 4.397 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(OC)cc3)C2=O)cc1 408952243 LSBANJZIDASMBE-STZFKDTASA-N 463.515 4.170 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 409056664 HTSFDNCPCKDVAQ-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409059417 NBSXUFANZZXIIR-IZONXCODSA-O 499.374 4.027 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2)cc1OC 409177159 CLVRPEDTUOFMCB-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccc(C)cc1 409217076 NTLJTWVJYQWQPS-LPYMAVHISA-N 489.503 4.253 0 40 JIAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 409337156 YFQABSJYVSWBKQ-IWRQBJDLSA-N 479.488 4.246 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c(OC)c1 409385645 ISSCRFLOSIYHPG-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB O=C1CN(C(=O)c2ccc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)cc2)c2ccccc2N1 500908981 WIAXSCFAORPWGP-UHFFFAOYSA-N 477.524 4.212 0 40 JIAB O=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)[C@@H]1CCCN1C(=O)Cc1ccccc1 501889495 RJHRYEFHFWQQDM-QFIPXVFZSA-N 474.523 4.104 0 40 JIAB Cc1cc(COc2ccc(C(=O)NCCN3CCc4ccccc4C3)cc2Br)no1 505362491 PQZWJCJRLZWIPB-UHFFFAOYSA-N 470.367 4.113 0 40 JIAB Cc1nn(C)cc1CCC(=O)N1Cc2ccccc2NCC[C@H]2CC[C@@H](C1)N2CCC(C)C 643567506 IUPLYLQJGJTNRO-RPBOFIJWSA-N 451.659 4.385 0 40 JIAB CCN1CCCCCN(C(=O)c2cccnc2N)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583283 NUUFQBHPHXSITQ-QHCPKHFHSA-N 486.616 4.442 0 40 JIAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC[C@H](Cc3ccccc3)c3ccco3)CCOCC2)o1 1547138221 CDXCCKHOVHJLFJ-OAQYLSRUSA-N 465.546 4.218 0 40 JIAB biogenic O=C(CN1CCC[C@](O)(COc2ccc(F)cc2)C1)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21 2037915961 DWZNHJDVCBSARL-RZPFDVGOSA-N 466.578 4.034 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1OC 703968 CGUMHEXMMYNLKM-UHFFFAOYSA-N 456.549 4.396 0 40 JIAB O=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccco1 855858 GQHFQJUWILOHHY-LBPRGKRZSA-N 471.591 4.455 0 40 JIAB COc1cc(Br)c(C(NC=O)c2cc(OC)c(OC)cc2Br)cc1OC 867391 HDPIIXPBOMBUAA-UHFFFAOYSA-N 489.160 4.081 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3ccc(OC)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 879736 UOOOZHZHKZDBKI-JOCHJYFZSA-N 467.591 4.313 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 919490 YOWUIPLLPQQZHW-UHFFFAOYSA-N 494.544 4.138 0 40 JIAB O=S(=O)(Nc1ccc(I)cn1)c1cc(Cl)c(Cl)cc1Cl 1382827 OQLUCLOCWREESC-UHFFFAOYSA-N 463.511 4.447 0 40 JIAB COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1 2555014 VYFLMWHFABIHID-UHFFFAOYSA-N 464.532 4.188 0 40 JIAB CCn1cc(-c2cc(C(=O)N(C)Cc3c(Br)cnn3C)c3ccccc3n2)c(C)n1 2809650 HNZYPLOFOSZXJC-UHFFFAOYSA-N 467.371 4.195 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(I)cc2)c(C)n1Cc1ccco1 3283113 STOGZMCEEASDHN-UHFFFAOYSA-N 463.271 4.391 0 40 JIAB CC(C)c1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 3401331 AUZVDIIKHGFTRU-UHFFFAOYSA-N 464.971 4.043 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3OC)n2Cc2ccco2)c1 3440098 QHVCQTQYJJRQPF-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB Cc1cccc(NC(=O)c2cc(I)cc(I)c2O)c1 4014107 DSCIHJZWTWBYNX-UHFFFAOYSA-N 479.055 4.162 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 6074640 IHJVEZOCAFKPGB-HSZRJFAPSA-N 479.968 4.363 0 40 JIAB COC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccc(Br)cc1 6245330 UMYHQFHKQLTJKS-PTLVVNQVSA-N 488.378 4.324 0 40 JIAB CC[C@@H](C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 8685770 YAZOIIMRVUPEOT-QGZVFWFLSA-N 453.608 4.263 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(-c2nnc3n2CCCCC3)cc1 8751285 WPYVWMIVTUBMAL-UHFFFAOYSA-N 460.534 4.434 0 40 JIAB Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)c12)OC(C)(C)CC3 8791656 PLIFOASUMHSORN-UHFFFAOYSA-N 480.536 4.072 0 40 JIAB biogenic COc1ccccc1CNC(=O)CSc1ccc(-c2sc(-c3cccnc3)nc2C)nn1 8876007 BNQUDXGWGWMPHI-UHFFFAOYSA-N 463.588 4.388 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1OC 9086417 IDUBRYXZTLNHSW-HOSLJWMQSA-N 494.547 4.266 0 40 JIAB O=C(Nc1ccccc1)OCCN(CCOC(=O)Nc1ccccc1)S(=O)(=O)c1cccs1 9097078 ZCTJJAUMTSRZTF-UHFFFAOYSA-N 489.575 4.236 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCOCC2)cc1)c1cccs1 9220615 BACXDABWOBAVRT-QHCPKHFHSA-N 474.586 4.046 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NCc1ccc(Cl)cc1Cl 9225935 NDWVLEUKCJTOFX-UHFFFAOYSA-N 477.797 4.127 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)c1 9238403 LHYRMLGCDCMHDZ-NHCUHLMSSA-N 461.522 4.491 0 40 JIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 9320832 PHXGIDJSASNBQI-UHFFFAOYSA-N 464.996 4.242 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)c2C)cc1 9463826 USAQCIDNIFTIQD-UHFFFAOYSA-N 467.986 4.154 0 40 JIAB O=C(CNc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Br)cc1F 9508665 HGMOEPDPYQIRIR-UHFFFAOYSA-N 490.782 4.077 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)NCc1ccc2c(c1)OCO2 9599999 HXIXVHJWIIRUNA-UHFFFAOYSA-N 478.555 4.081 0 40 JIAB COc1ccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)cc2OC)cc1 9712811 PKFIMHFLMMNTCJ-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2cc(C)ccc21 9752792 VTPKXGHCGPQUBP-SANMLTNESA-N 491.544 4.061 0 40 JIAB CCc1ccc(C(=O)CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 9957393 IIQCMEWERTYMFY-UHFFFAOYSA-N 458.580 4.034 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCC(C(=O)Nc2ccccc2O)CC1 10292886 RBBJVVAYWSMXCJ-UHFFFAOYSA-N 481.774 4.373 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 12630637 XARNTLGCEWRBQM-IBGZPJMESA-N 465.575 4.049 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12711784 BTKJFIRKCQIIHR-CRICUBBOSA-N 472.593 4.010 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2C)c1 12770980 ASZMOJZIZGPFOP-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 12780296 WLXMGLMMTQKJFL-AUSIDOKSSA-N 497.548 4.156 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCCC[C@H]2C(=O)OC)ccc1OCCOc1ccccc1 12923099 JNQPKJSVJLRPDX-LVANHBEFSA-N 453.535 4.110 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 12927016 MPUZIJQSBMZRHT-DNVCBOLYSA-N 451.013 4.094 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 13120675 JLKJZVXUICLRNM-AREMUKBSSA-N 478.618 4.385 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506688 PHDSRUAKUQHCLQ-QFIPXVFZSA-N 469.925 4.089 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(Cl)ccc3OC)cc2)cc1 14155639 ZHFLXKMRJMEYFL-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 14897930 XLGYXIRHPQPDEJ-CEQQRPIWSA-N 466.538 4.341 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1Cl 16293438 PLZRQWXSNIMSKA-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1C 16311948 YELUNGYZLZDZPA-UHFFFAOYSA-N 478.643 4.454 0 40 JIAB CCSc1nc2n(n1)[C@@H](c1cc(OC)c(O)c(OC)c1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316821 FFIVIFPYBWJJBM-FQEVSTJZSA-N 481.578 4.349 0 40 JIAB Cc1ccccc1C(=O)N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O 19939389 JJNDAIKWADAGOG-DEOSSOPVSA-N 451.448 4.473 0 40 JIAB CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006135 QZHLDCJAOWJUEN-JOCHJYFZSA-N 472.994 4.439 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1C 20008757 ACINGKNPKWXNLL-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20466997 NKDAPVLWVMXFGL-WVGCIGGVSA-N 455.643 4.088 0 40 JIAB biogenic,in-vitro C[C@H](C(=O)NCc1ccccc1Cl)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@@H](C)[C@@H]2[C@H]1O 20467221 UWYAEDXWSYYTRA-YUDPIUKPSA-N 499.055 4.004 0 40 JIAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC)cc2)cc1 22271362 YYQAYXGMENRARK-DEOSSOPVSA-N 452.576 4.176 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431097 JKIIWNXPWXEILS-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC 22527879 OQFNNIPJGGCUMV-OAHLLOKOSA-N 466.987 4.023 0 40 JIAB Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)c1 23126311 OJJXBUXBUWTNPV-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 23508210 PPKYQPMQJSSVTF-UHFFFAOYSA-N 462.615 4.093 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 23688855 RJWRHTOEQXSEBX-GOSISDBHSA-N 496.460 4.051 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCSCc2cccc(Cl)c2)CC1 24611145 GZTFRPDLLXTPCJ-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCCN(C)c2nc3ccccc3nc21 25148633 HMCUGHKFBYWCMM-UHFFFAOYSA-N 482.466 4.330 0 40 JIAB COc1ccc(C(=O)CN2C(=S)N(c3ccccc3)C(=O)/C2=C\c2ccc3c(c2)OCO3)cc1 28527078 VZJZTMWUDCTKPK-FYJGNVAPSA-N 472.522 4.281 0 40 JIAB COc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)no3)nc3[nH]ncc3c2=O)cc1Cl 33292213 CQMMDSDSNJBOBI-UHFFFAOYSA-N 480.937 4.422 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 34837405 LSBCSRDWTCBRPU-IIDMSEBBSA-N 464.035 4.229 0 40 JIAB COc1ccc(-c2cc(C(=O)N[C@H]3CCCC[C@@H]3C)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 35595016 CEMXAHOXALCLQU-BPXKWBHBSA-N 496.633 4.083 0 40 JIAB Cc1ccccc1NC(=O)[C@H]1[C@@H](c2ccc(O)cc2)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O 36556094 LCFKURXMEYVYQG-QNVWVOQGSA-N 486.568 4.326 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 38510835 IHCFNMYJVMNMNY-GOSISDBHSA-N 491.038 4.258 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 39985452 BVLAPOMYGPTHHO-UHFFFAOYSA-N 486.977 4.277 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](c3ccccc3)c3nccn3C)cc2)c1 40040234 XGKXTQPFYMFRTD-DEOSSOPVSA-N 474.586 4.357 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 57417092 XXMILIQOVWMFFR-UHFFFAOYSA-N 469.563 4.063 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)nc2C1 59286188 MNVAIDZDFKETIW-WSFXZPRGSA-N 455.624 4.444 0 40 JIAB CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n([C@@H](C)C(=O)N2CCc3ccccc32)c1=O 64791327 IXNBPLXGUWOEKO-FQEVSTJZSA-N 480.568 4.408 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC3CCCCCC3)Oc3ccc(Cl)cc32)cc1 64986171 KQGZCXBNGLFSKS-QFIPXVFZSA-N 462.999 4.444 0 40 JIAB CCOC(=O)c1ccc(N2CCCN(C(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)CC2)nc1 69950875 WQJMIQIUFANPAT-UHFFFAOYSA-N 497.983 4.023 0 40 JIAB Cc1c(C(=O)NCc2ccc(OC(C)C)cc2)cnn1-c1ccc(-c2nc(C(C)C)no2)cn1 71768697 AKVJWBXGIXHBEF-UHFFFAOYSA-N 460.538 4.466 0 40 JIAB CC[C@@H](NC(=O)CSc1nc(O)cc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2 96325031 LQVSLKFDCKOUDT-GOSISDBHSA-N 451.548 4.370 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CCCC3 100386124 LNBSEBMTDTYCDA-UHFFFAOYSA-N 467.576 4.240 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101224920 HSBGDQRPMLKVIF-VGOTYOOSSA-N 490.383 4.187 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102650090 XAWZSMAJRRZWGM-JPKZGUTDSA-N 467.363 4.030 0 40 JIAB O=C(Nc1ccc(I)cc1)c1ccccc1NS(=O)(=O)c1ccccc1 108972607 SWWKEHHOZBAGSI-UHFFFAOYSA-N 478.311 4.344 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1OC 147671652 NUWYFBIMBOBCHK-DBXPASCUSA-N 480.589 4.336 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)N[C@H](C)c2ccccc2)cc1 217478379 CUTOKFZGXBLTNF-QGZVFWFLSA-N 454.548 4.088 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1 223044133 ZXJAWKOOWFFTSC-UHFFFAOYSA-N 490.916 4.282 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223329917 GRAGZMNOIZJDGT-OFAXGOBFSA-N 463.559 4.280 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223330075 NSNNZLDSLPIHHP-SCLBCKFNSA-N 459.395 4.424 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 223403344 AYWJRNNZTRUSQG-UHFFFAOYSA-N 496.629 4.345 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 223524262 ALXNNOZKOGOLHQ-UHFFFAOYSA-N 465.575 4.480 0 40 JIAB Cc1ccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c2ccccc2)c(C)c1 223607304 UFJXWPLZNKILKV-SFHVURJKSA-N 458.609 4.207 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224357209 LHLAFAYXEDQWTQ-UHFFFAOYSA-N 473.397 4.033 0 40 JIAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)S1(=O)=O 224583508 OMEOQFUODCFJDK-UHFFFAOYSA-N 493.585 4.229 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 224645722 RQHWJUQALUDLQD-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224662802 ASTTYQXBSCGSTI-QHCPKHFHSA-N 452.595 4.278 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 226072644 GGXBQRXGZDCIMZ-CQSZACIVSA-N 497.842 4.481 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CCCc2ccccc2)CC(=O)O)cc1 257211297 BYJPSEWXNAGISW-SANMLTNESA-N 470.569 4.108 0 40 JIAB CC(C)Oc1cccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(F)cc3)CC2)c1 257217786 DAPDOVKJOBWYNX-YGOYIFOWSA-N 472.557 4.058 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CCC([C@@]3(C)CCCCN(C(C)C)C3=O)CC2)c(Cl)c1 257252208 JTXYSXGWZAPPFT-RUZDIDTESA-N 477.049 4.376 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCC[C@H](C)C3)n2)cc1 260712710 JVHYOQGDXBZXDE-IBGZPJMESA-N 468.671 4.444 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C)S(C)(=O)=O 260928755 KSJWUFCKKIMBMJ-GOSISDBHSA-N 462.612 4.169 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260939186 QPPFEPJURUQGII-SPLOXXLWSA-N 452.979 4.390 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1C 408561477 SWUQUNFJGVGSNS-INIZCTEOSA-N 470.513 4.452 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1c(C)cccc1C 408621773 OBJVNTYJPWBUJE-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB CS(=O)(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(C(F)(F)F)c1 408624273 GJUJAUMBXCYCAC-UHFFFAOYSA-N 464.937 4.210 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@H]2C1 408647214 WRGXXGCALQQNOJ-XGRCMKMKSA-N 478.932 4.144 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC1CCCCC1 408657863 NQNHGJPPMMKBPN-URFUVCHWSA-N 483.395 4.029 0 40 JIAB CC(C)[C@H](C(=O)N1CCCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408682678 LEXXMAWYFUUICY-HSNSGLIMSA-N 456.586 4.306 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O 408688695 WVRRUAWYNNSPMC-LJQANCHMSA-N 464.953 4.442 0 40 JIAB Cc1ccc(C2=S=C(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)N=N2)cc1 408717958 RESNYLQCZPEWTD-UHFFFAOYSA-N 478.599 4.323 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)[C@H](C)NC(=O)Oc1ccccc1 408737235 MPZNDRUCKDBNIO-AWEZNQCLSA-N 471.535 4.043 0 40 JIAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409057748 KXHROEXNVHHIQK-NRFANRHFSA-N 457.644 4.275 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)c(Cl)c1 409175207 XPLSXODICVQWHX-UHFFFAOYSA-N 494.903 4.223 0 40 JIAB COc1cc(C2=N/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)C(=O)O2)ccc1OC(C)=O 409192582 CKMPKBUBHSRPLZ-MOSHPQCFSA-N 487.464 4.193 0 40 JIAB CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCc1ccc(Br)cc1 409197317 BGFUFTZZWQCACO-UHFFFAOYSA-N 477.424 4.300 0 40 JIAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)CC1 585284211 VTWAWPHTRVFBGH-UHFFFAOYSA-N 483.411 4.370 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)[C@H]1COc2ccccc2O1 916368 PIJNGNNUOZDUOU-XMMPIXPASA-N 460.511 4.419 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1 927278 AMXOJOPAZFUXAM-UHFFFAOYSA-N 460.582 4.097 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccc(I)cc2C)cc(OC)c1OC 953921 HJZQHXQIPFTBSF-VMPITWQZSA-N 453.276 4.277 0 40 JIAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)cc1OC 1362955 MWIOKERQVQVSNR-INIZCTEOSA-N 477.970 4.284 0 40 JIAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1513004 IEKISRSKYCNHNS-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)OCC)sc2n1 2086880 BMWASBMHDAORQV-UHFFFAOYSA-N 451.957 4.426 0 40 JIAB CC1(C)Cc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c(=O)n3CC(=O)Nc2ccccc2)CO1 2231044 FTCMXKYRRGNBSL-UHFFFAOYSA-N 495.988 4.357 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nc2ccccc2c1=O 2634844 GNEVSTXLBJMXOI-UHFFFAOYSA-N 481.496 4.453 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1nc(-c2ccccc2)cs1 3222117 LBTLFEVJSASGKB-UHFFFAOYSA-N 499.595 4.468 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)NC[C@@H](c2ccccc2)N(C)C)cc1Cl 3292817 PWSLNADMFIPTSL-QFIPXVFZSA-N 481.980 4.399 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3OC)cc2)CC1 4120522 AHKXNOQZFZCATJ-UHFFFAOYSA-N 460.372 4.159 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc(=O)c2cc1C 8612219 ORRYQTHLYQMNCA-UHFFFAOYSA-N 476.554 4.483 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)oc2c1C 8612432 QBOOVTWYMGZLGS-UHFFFAOYSA-N 454.548 4.227 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 8718172 XGSULZPNFNIMQR-UHFFFAOYSA-N 454.548 4.311 0 40 JIAB COc1ccc(CN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 8742916 HNSIXANJDPLKPU-QHCPKHFHSA-N 475.570 4.235 0 40 JIAB COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1 8921137 BYAYVDOLJWXPCX-VWLOTQADSA-N 496.357 4.474 0 40 JIAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@H]2CCCO2)ccc1OCC(=O)N1CCCCC1 9206029 JCMPITFFJFKYSS-ZBLYBZFDSA-N 493.604 4.222 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(C)c3)c2=O)OCCO4)cc1 9225466 WFJBBGWZYIGMAL-UHFFFAOYSA-N 485.540 4.341 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9227118 DDYDCGKIBGVJRS-UHFFFAOYSA-N 491.613 4.115 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O 9263025 URRLUFKJUATMHM-LZYBPNLTSA-N 496.310 4.297 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H](c2nc3ccccc3s2)C1 9364137 UQMSZODXRLAZLX-DLBZAZTESA-N 475.661 4.165 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCC[C@H]3CC)nc3c(c2=O)SCC3)cc1 9415872 JHRVBIKCQUKNSW-MRXNPFEDSA-N 459.637 4.163 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cc2ccccc2oc1=O 9569408 MYURGRMFJWAEBJ-UHFFFAOYSA-N 460.511 4.187 0 40 JIAB CN(c1ccc(OCC(=O)NCc2cccs2)cc1)S(=O)(=O)c1ccc2ccccc2c1 9613818 QYUPDZBIOVSVQH-UHFFFAOYSA-N 466.584 4.422 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1OC 9637187 KZJIVYQDXBKLCT-UHFFFAOYSA-N 480.542 4.093 0 40 JIAB CCn1c(CSc2nnc(-c3cccs3)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9715210 VOGPABVLDGNVLN-UHFFFAOYSA-N 488.664 4.254 0 40 JIAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)ccc2OC)cc1 9799791 YLNVLHIKRRPHLL-UHFFFAOYSA-N 493.585 4.203 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(C)cc3)cn(Cc3ccccc3F)c2cc1OC 9858979 ISWZNZHYOPJEAI-UHFFFAOYSA-N 467.518 4.347 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9869566 ZGSKXXJPZVZTKP-JTQLQIEISA-N 459.622 4.110 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3nc4ccccc4s3)cc2)cc1 9883717 JBQCHWWEDTXGAJ-UHFFFAOYSA-N 493.610 4.250 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)cc1 10336009 UGBXCFOWAYEVAC-UHFFFAOYSA-N 465.575 4.344 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 10440881 ZUSVXWXVULXNLT-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)OCC(=O)Nc3ccc(F)cc3Cl)CCCC2)c1 10559455 YMJMYASTBIMHCF-UHFFFAOYSA-N 467.946 4.364 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c3ccccc3ccc21 11726426 JGNBBQMXZUEVOK-OCOZRVBESA-N 465.600 4.402 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)c1 12526450 KSYMQNWZTHAJDY-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 12548461 YQRUEJYLCYJWRP-UHFFFAOYSA-N 488.512 4.199 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2)cc1C 12566547 GDRKYPXNFOYYLD-UHFFFAOYSA-N 468.619 4.348 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)C1 12928049 NDDBZLGTXYFJBB-CALCHBBNSA-N 470.620 4.048 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NC(=O)CN(C)S(=O)(=O)/C=C/c1ccccc1 12950855 JLJCBIBWQDWMFC-MDZDMXLPSA-N 487.803 4.372 0 40 JIAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Oc1cc2ccccc2cc1C(=O)NCc1ccccc1 13039213 ZGNKMJINLIWWHM-GOTSBHOMSA-N 484.552 4.241 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 13141723 IWYUKVINOJDREL-GASCZTMLSA-N 454.910 4.087 0 40 JIAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1cccc(F)c1 13501430 AYDOCXBOPZKIEV-RUZDIDTESA-N 480.515 4.378 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506531 DNZZSYWPIYAVHS-DEOSSOPVSA-N 494.592 4.235 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13506860 VPNCXTKLFKXLMO-SANMLTNESA-N 489.572 4.160 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506984 HKZYGRMRCIWXIC-QHCPKHFHSA-N 483.565 4.039 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 13675474 PVTJSSJIHCIAMQ-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccc(CC)cc3)n2C)cc1 13871338 FGNKMGBUQZGQDS-MRXNPFEDSA-N 468.579 4.425 0 40 JIAB Cc1c(NC2(c3nnnn3-c3ccc(Cl)cc3)CCCCC2)c(=O)n(-c2ccccc2)n1C 13896101 SIJCHENTEZUCBP-UHFFFAOYSA-N 463.973 4.385 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 14398534 FNRSRVJJIGCURZ-UHFFFAOYSA-N 483.590 4.011 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)CC1 15343828 LEQREQBURNGPSN-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1 15845480 SVVFIVNKDXVOJN-UHFFFAOYSA-N 455.580 4.338 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 16044970 KMUABLBNRTUQGW-NEKDWFFYSA-N 482.540 4.049 0 40 JIAB CCCn1c(=O)n(CCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2ccccc21 16699825 KLMXUVKUIKWOHL-UHFFFAOYSA-N 479.968 4.498 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 16841292 RJDBQIIFVFCYGG-UHFFFAOYSA-N 468.488 4.380 0 40 JIAB COc1cc(C(=O)NCCc2cccc(Cl)c2)ccc1OCC(=O)Nc1ccc(F)cc1 18105541 CFCSFMQAMVDXEZ-UHFFFAOYSA-N 456.901 4.478 0 40 JIAB O=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Cl)c1 18164529 SUUKDKNIWHHFEU-ULBZPVTCSA-N 457.913 4.389 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499557 PZERERFHTDIIDM-RUZDIDTESA-N 491.684 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1OC 20005459 SHCUILAXSKVSBT-HXUWFJFHSA-N 492.956 4.025 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1Cl 20005987 JDDXWIJDIZNVKW-NRFANRHFSA-N 493.412 4.208 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 20007088 JQTWUALLWXHDEG-FQEVSTJZSA-N 476.957 4.324 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(Cl)cc1 20018914 BKVQTIFGOKHJJL-SFHVURJKSA-N 472.994 4.117 0 40 JIAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)CC1 22133940 NWDOEXMOHFWJKR-QGZVFWFLSA-N 471.627 4.287 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2)S(C)(=O)=O)cc1 22231667 ZNPIGJQZNWWRAA-UHFFFAOYSA-N 460.502 4.257 0 40 JIAB COc1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(N(C)S(C)(=O)=O)cc1OC 22251409 BGESUXITGSJKST-UHFFFAOYSA-N 466.865 4.024 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22427893 ILHRJGRLDPYVFX-UHFFFAOYSA-N 452.576 4.294 0 40 JIAB COc1cc(C)c(CN2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1OC 22789285 YHSKABQANKYKPY-UHFFFAOYSA-N 490.629 4.295 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(Cc2csc(N(C(C)=O)c3cccc(C)c3)n2)CC1 22793990 BHHZCYNFZUUPAP-UHFFFAOYSA-N 491.661 4.455 0 40 JIAB CCCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(Cc3nc4ccccc4s3)CC2)C1=O 22918567 VFQFHDGMTJBXSM-AREMUKBSSA-N 477.634 4.009 0 40 JIAB COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(OC)cc4)o3)C[C@H]2C(C)C)CC1 30883326 MYVFZKLIBIYXPG-GNKBHMEESA-N 482.669 4.406 0 40 JIAB biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1 33599449 KAJRHKGXNRCCBU-UHFFFAOYSA-N 498.557 4.080 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC[C@H]3C(=O)Nc3nccs3)cc12 40071883 NKBVGPHVJPIBJO-KRWDZBQOSA-N 469.567 4.293 0 40 JIAB CCOc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 44900266 IMXFXSJGLYAAKP-UHFFFAOYSA-N 450.988 4.089 0 40 JIAB COCCn1c(SCc2nc(-c3ccccc3Br)no2)nc2ccsc2c1=O 45939361 OORMBGQGIXNQKR-UHFFFAOYSA-N 479.381 4.209 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57530797 YVKTZLKMGFCGQN-URXFXBBRSA-N 490.608 4.332 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CN2CCC[C@H]2[C@@H]2CCCN(Cc3ccccc3)C2)CC1 58027769 YJRMUQWVGCWAGH-IAPPQJPRSA-N 488.676 4.240 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C(C)=O)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817390 GZQNKXFLZBPHKK-UHFFFAOYSA-N 493.564 4.042 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccsc2)cc1S(=O)(=O)NC1CC1 68767079 PHYSRDGELFFXHB-NRFANRHFSA-N 477.007 4.370 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1 100564392 DBWUIZGNBARRLJ-UFKIEDBVSA-N 481.596 4.223 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2cccc(OC(C)C)c2)cc1OC 222794239 JYQGAZNDKGOQOO-QNGOZBTKSA-N 450.491 4.494 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 223556110 CLNDIIMKXRUFHM-UHFFFAOYSA-N 454.624 4.401 0 40 JIAB CN(c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1)S(=O)(=O)c1ccccc1 224602235 SVBBIUHZSXWRNC-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](C)C(=O)NC2CCCCC2)c1 224723268 PQQOSNDLFBXSAM-FQEVSTJZSA-N 468.594 4.257 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c1 224759685 XJZIPXXXXKMPSZ-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 225546192 SZABPPHAMFECQI-DVECYGJZSA-N 456.583 4.113 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2)cc1 225607979 ZVYYCFHZNALNJL-UHFFFAOYSA-N 492.648 4.271 0 40 JIAB CC[C@@H]1CCCCN1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225749561 BVKGURHAHKSQMK-HXUWFJFHSA-N 473.664 4.044 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 260458030 MWMJZBIOTXPFMX-CJFMBICVSA-N 466.603 4.454 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccccc2)cc1 260920099 FMRCBZWHEVBVSY-LJQANCHMSA-N 464.587 4.257 0 40 JIAB CCCCC/C=C\C/C=C/C=C/C=C\[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 299888243 BGGYAYMMFYBWEX-OSJCKHLISA-N 481.655 4.489 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 408558457 RHMABXFXWVXGMV-UHFFFAOYSA-N 488.949 4.220 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@H](C)C(=O)NC4CCCCC4)cc3)CC2)c1C 408602077 HQMNAWYZHXYFSA-JOCHJYFZSA-N 499.677 4.031 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N[C@@H](C)c1ccccc1 408625707 WUVYQCCYQBLIJN-NRFANRHFSA-N 466.603 4.114 0 40 JIAB COc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3OC)cc2)c1 408647581 SNGJLLJOUIDDMK-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657699 IXERABSMNRMJPD-AJSBUHFISA-N 474.557 4.196 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)c3)C(=O)[C@@H]21 408666693 RNVDOFOYEGPYPF-DCZDKMHXSA-N 499.350 4.491 0 40 JIAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(C)c(Br)c(C)c1 408667365 QLXVJUITNIFONK-UHFFFAOYSA-N 477.355 4.365 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(=O)N1CCCCC1 408693442 UTSMZHXAZUITIN-UHFFFAOYSA-N 483.055 4.186 0 40 JIAB CCOCCCNC(=O)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 409131930 PRRKZDKIMOYURU-UHFFFAOYSA-N 452.576 4.239 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 409144747 OWSXTKIMXROHEF-UHFFFAOYSA-N 471.284 4.426 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccccc2F)n1C 409355785 DVMIERLCXSYFNI-NSHDSACASA-N 482.368 4.483 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1 409356145 FFYIWVFWDPPLRR-JTQLQIEISA-N 485.422 4.109 0 40 JIAB O=C(Nc1cc(C2CC2)nn1-c1ncccn1)C1CCN(C(=O)c2cccc3ccccc23)CC1 521281857 AJNULXQQCRCCAV-UHFFFAOYSA-N 466.545 4.184 0 40 JIAB COC(=O)C[C@@H](c1cccs1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524731640 FTWBSLSPIUFRDP-IZHWHUGBSA-N 469.515 4.086 0 40 JIAB biogenic Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)C3CCC3)C2)cc(C)c1Cl 585287662 QIIGORFAUHEXAH-SANMLTNESA-N 477.045 4.118 0 40 JIAB COCCC(=O)N1CCCCCCN(CCOC)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643583591 XFIGFYWZBSKBNF-VWLOTQADSA-N 496.648 4.204 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)NCCc3ccccc3)cc2c1 879478 DDLCHHOHQQQYTJ-QHCPKHFHSA-N 465.619 4.025 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 914841 KEIMQAATQXYHMI-UHFFFAOYSA-N 475.570 4.134 0 40 JIAB COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc(OC)c1OC 919587 KHPKBYYILFXKNF-SJKOYZFVSA-N 466.416 4.415 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 1221961 RNKNZGMCXBWABQ-UHFFFAOYSA-N 480.542 4.114 0 40 JIAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 1305758 GMVZYVYVKUGJON-WMLDXEAASA-N 458.605 4.257 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 2186937 ZBQJXBWTLOJEKV-GOSISDBHSA-N 477.380 4.242 0 40 JIAB C[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1Br)N1C(=O)c2ccccc2C1=O 2206263 WHXIHKIRSHMIJD-BTYIYWSLSA-N 463.331 4.339 0 40 JIAB CCOC(=O)Oc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC 2229776 SUKDXUGRHLFPQV-GDNBJRDFSA-N 493.253 4.180 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1cccc(Br)c1 2385213 WJVILALRPKXDOZ-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(Br)cc1 2411587 TYIZAWBIHASYRV-FQEVSTJZSA-N 455.352 4.443 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2428281 MAJYCTSFORREIB-FQEVSTJZSA-N 475.526 4.379 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)cc1Cl 2690378 LDOBJXRRHRMIAF-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)cc4C)nnn3c3ccccc23)cc1 2693307 YWGGVBPWPXTYTR-UHFFFAOYSA-N 473.558 4.348 0 40 JIAB CC(C)[C@@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 4173890 KEFMKFLPGWKQFL-NGSVVIOZSA-N 493.559 4.329 0 40 JIAB O=c1ccn2c(n1)O[C@@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 5662689 MUDQONRXMZQBNP-DGWZTRNLSA-N 452.510 4.301 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 6321854 GRGKPAUKXRHOIV-JOCHJYFZSA-N 468.619 4.440 0 40 JIAB COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccccc5)c(=O)n42)c2ccccc2CC3)c1 8437190 OMBCYMKEIYLCNC-QTTRZTASSA-N 480.589 4.336 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)c(C)c1 8595645 XNDJWUVRJLOUDP-AREMUKBSSA-N 493.535 4.500 0 40 JIAB aggregator O=C(COc1c(Br)cc(Br)c2cccnc12)NC(=O)NC1CCCCC1 8718372 WWKBGDGMBKWNJO-UHFFFAOYSA-N 485.176 4.297 0 40 JIAB Cc1ccc(-c2nc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)sc2C)cc1C 8825284 XVCTWJRDHBCBLP-UHFFFAOYSA-N 493.618 4.242 0 40 JIAB CC(C)Cn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1F 8855638 KIEAYCOGAKVVRL-NRFANRHFSA-N 454.571 4.432 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3OC)cc2Cl)CC1 8897320 UZUYOVFQEBIYAW-UHFFFAOYSA-N 489.041 4.233 0 40 JIAB CCCCN1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 8993333 APKKJKFFSDBRPG-CBPXPLCBSA-N 479.374 4.317 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1 9034006 NNBZEFMXIKRNCV-FNZWTVRRSA-N 488.496 4.295 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)c3ccccc3Cl)CC2)cc1OC 9056244 BKVKMWWSZIAPGQ-OAHLLOKOSA-N 467.971 4.062 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1 9059792 LOOCEAQWIDKKLP-DQEYMECFSA-N 469.541 4.403 0 40 JIAB NC(=O)c1ccc(NC(=O)[C@H]2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)cc1 9073561 QNCIPACSNQNXRE-INIZCTEOSA-N 454.939 4.206 0 40 JIAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)cc1 9126935 KBSFLXSPVBWCOO-HXUWFJFHSA-N 455.561 4.120 0 40 JIAB C[C@H](Nc1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9129379 JDAQKFBLWFDQMB-FQEVSTJZSA-N 479.602 4.489 0 40 JIAB C[C@H]1C[C@H](NC(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC(C)(C)C1 9132442 FZWLOOSYXFSHLI-CWRNSKLLSA-N 455.580 4.485 0 40 JIAB O=C(NCc1ccco1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238812 BHUYCZDQYKHDPW-OALUTQOASA-N 451.939 4.267 0 40 JIAB Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 9253350 MZLKMUHUPYWRBZ-UHFFFAOYSA-N 463.559 4.284 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCCOc3ccc(F)cc3)o2)c1)N1CCCCC1 9283815 TWGKZPIKSZIXAK-UHFFFAOYSA-N 463.556 4.221 0 40 JIAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9337531 DBHORBGVKMKQBQ-SFTDATJTSA-N 480.051 4.441 0 40 JIAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1 9337532 DBHORBGVKMKQBQ-LEWJYISDSA-N 480.051 4.441 0 40 JIAB COc1ccccc1N1C(=O)c2ccccc2N[C@@H]1c1ccccc1OCC(=O)N1CCCC1 9339411 AOGVSEYNHINNIR-SANMLTNESA-N 457.530 4.468 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1OCC 9464602 ASAPFQIMDTVEKK-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)Nc1ccccc1 9468083 REYWQMAGGQJILG-QHCPKHFHSA-N 457.530 4.486 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)n2c1 9513451 NGYRLGUXAFJJSB-UHFFFAOYSA-N 460.559 4.347 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2sc3ccccc3c2Cl)n1 9631232 QSYKUVHFRASKAA-UHFFFAOYSA-N 457.895 4.485 0 40 JIAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(Cl)c(Cl)c1 9714650 CPKADVGGEYVDQP-UHFFFAOYSA-N 465.362 4.088 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1OC 9738743 NKZNJKSGJZAWSO-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB COc1ccc(C[C@H](NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c2ccc(OC)cc2)cc1 9884458 XTWQJPXJABEAPJ-SANMLTNESA-N 469.541 4.023 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)c(OC)c3)n(C(=O)CC(C)C)n2)cc1OC 9948685 BNNJOQFVQYJPKO-UHFFFAOYSA-N 483.569 4.223 0 40 JIAB CCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nc(=O)cc(N)n3-c3ccccc3)sc2c1 10035021 DTRHKBPDHWNAOY-QGZVFWFLSA-N 481.603 4.333 0 40 JIAB COC(=O)c1ccc(CNC(=O)CN(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 11343877 IYHHABDLLJMBGJ-LJQANCHMSA-N 459.546 4.035 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 11696243 GPSMAPCPEYIBTF-MRXNPFEDSA-N 482.587 4.089 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Br)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751629 BUBDXRKRGRUBLB-GOSISDBHSA-N 490.379 4.223 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nc3cc(Cl)ccc3c2=O)cc1 12533735 QQQMDFDJQRSCFR-IYBDPMFKSA-N 457.983 4.075 0 40 JIAB COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nnc1-c1cccs1 12544248 TZCIEHZPIQIVBY-HZPDHXFCSA-N 458.609 4.089 0 40 JIAB COC(=O)CCSc1nc2sc3c(c2c(=O)n1CCc1ccc(OC)c(OC)c1)CCCC3 12756101 MEXXSZQCPBWFQX-UHFFFAOYSA-N 488.631 4.252 0 40 JIAB C[C@@H](Sc1nnc(NCc2ccco2)s1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12775715 HRWAGAFYFWLVCR-CSNVJCEJSA-N 461.613 4.018 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 12848122 LGBFTZJDHQGUOI-AWEZNQCLSA-N 467.875 4.117 0 40 JIAB COc1cc(C(=O)NC[C@H](C(C)C)N2CCOCC2)cc(Br)c1OCc1ccccc1 12888994 AVVZIPRYGLTZPO-OAQYLSRUSA-N 491.426 4.123 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)sc(C)c1CC 13095455 UGCRHHIZCDRJJK-NRFANRHFSA-N 488.606 4.040 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccccc1F 13127429 OJGDRDWCBSTSOW-UHFFFAOYSA-N 482.559 4.227 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1Cl 13163969 SPRGPJMRUPSIRH-UHFFFAOYSA-N 477.966 4.451 0 40 JIAB O=C(C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCN(Cc2ccccc2)CC1 13395375 XLYXLBRHTGCSOE-UHFFFAOYSA-N 466.935 4.315 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498733 XDVOWZFLUKRJJY-NOZRDPDXSA-N 494.640 4.407 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506981 LGMYMHFCOMQJIY-RUZDIDTESA-N 495.526 4.117 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC(c2ccccc2)c2ccccc2)C1 13580902 YBOUQWTXUQIFOI-NRFANRHFSA-N 482.577 4.141 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686278 QFIXMKWTWDNNRA-FOIQADDNSA-N 466.003 4.052 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712738 KBCWTVLCSHEAKU-NRFANRHFSA-N 478.014 4.149 0 40 JIAB CN1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)CC1 13839192 MPQJBOAEURRHGN-NDEPHWFRSA-N 464.569 4.154 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2Cl)CC1 14276918 GNSDXVTWGJFYQU-UHFFFAOYSA-N 485.824 4.442 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)c2)C[C@H](C)O1 15649293 WCKIGQWCKYWCLQ-GJZGRUSLSA-N 471.406 4.064 0 40 JIAB CC[C@H](c1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)n1Cc1ccccc1)N(C)C 16097280 KRBBIEMSUNUKGF-QGZVFWFLSA-N 496.662 4.440 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(CO)cnc2SCc2ccc(Br)cc2)cc1 17041499 WICWHXKQAGYOCA-UHFFFAOYSA-N 460.397 4.055 0 40 JIAB Cc1ccc(Cn2nc(C)c3cc(C(=O)O[C@@H](C)C(=O)N4CC(=O)Nc5ccccc54)sc32)cc1 21604942 QKEVAZLUZGNSDZ-KRWDZBQOSA-N 488.569 4.294 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786708 PYAWVQZSWGTJON-IBGZPJMESA-N 474.966 4.223 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(OC(F)(F)F)cc1 21841604 OJSJJUOTJWTRJH-UHFFFAOYSA-N 491.388 4.397 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)N2CC=C(c3ccc(C)cc3)CC2)N2CCOCC2)cc1OC 22019159 CYNIVYLQAXVTRR-RUZDIDTESA-N 479.621 4.275 0 40 JIAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1I 22580048 HCGZDGCNNJLFHM-UHFFFAOYSA-N 468.250 4.344 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N3CCc4[nH]c5ccccc5c4C3)c2c1C 24527537 DEWSTYNJHAJRAY-UHFFFAOYSA-N 491.617 4.053 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCSc2ccc(Cl)cc2)CC1 24611122 YYTPPRJBLBMGSQ-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB CCOc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1OCC 24982436 RDOOLBLZAXOERR-UHFFFAOYSA-N 470.957 4.145 0 40 JIAB O=c1c2sc(-c3ccc(Br)cc3)cc2ncn1CCS(=O)(=O)Oc1ccccc1 25058746 ZFUATEKFSDIHLK-UHFFFAOYSA-N 491.388 4.296 0 40 JIAB O=C(/C=C/c1ccc(Br)cc1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 26896391 SMAUGHJFJJUNMB-JXMROGBWSA-N 453.380 4.286 0 40 JIAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4cccc5ccccc45)nnc3nc2O)cc1 27299294 CJEYXHMFEQIJCK-UHFFFAOYSA-N 456.531 4.008 0 40 JIAB Cc1cccc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c1I 31706467 INUHSSCCHMQPNR-UHFFFAOYSA-N 458.303 4.030 0 40 JIAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(I)cc2)c1 32114605 CAKGBOOBDYADDM-UHFFFAOYSA-N 467.332 4.013 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nncn1Cc1ccco1 32869315 KKSLYNYXZHWKOC-UHFFFAOYSA-N 458.521 4.148 0 40 JIAB COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cs2)cc1 32931688 GXNKZEFPLJYXPN-UHFFFAOYSA-N 499.614 4.414 0 40 JIAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c[nH]c2c1 36359679 HTYDICKDNDACSX-HSZRJFAPSA-N 468.985 4.359 0 40 JIAB O=C(NCCn1ncc2c(NCc3ccc(F)cc3)ncnc21)c1ccccc1C(F)(F)F 38484613 CUESAXSXSZRITQ-UHFFFAOYSA-N 458.419 4.026 0 40 JIAB COc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1 39564960 IUTQGBGHRJBAIF-UHFFFAOYSA-N 452.319 4.392 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Br)cc2)cc1Cl 39986503 YXSYGLFJFVXMJJ-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Nc2ccccc2I)cc1 40143052 RTEVPIUEOMPZGA-UHFFFAOYSA-N 486.375 4.077 0 40 JIAB C[C@H](N[C@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 40161544 CDWMYOUYECQSKD-SJORKVTESA-N 494.455 4.302 0 40 JIAB Cc1cc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)ccc1Br 44791437 HCFJKZHNCFAFAL-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB CSc1cccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1 49008879 ZYEIGZPTUZCIFJ-UHFFFAOYSA-N 471.995 4.197 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC2(c3cccc(Br)c3)CCC2)cc1 62592065 ZSEDTLHSJRBRHM-UHFFFAOYSA-N 494.455 4.087 0 40 JIAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)C1CCCCC1 67291094 TXQONKGGLLHZEF-UHFFFAOYSA-N 465.575 4.057 0 40 JIAB Cc1cccc(CN2CCC(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)CC2)c1 70037302 VTOXIVGOGGEZIM-UHFFFAOYSA-N 483.678 4.343 0 40 JIAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)N(C)Cc4ccccn4)cc32)n1 96156510 NKTFDORBBUKRBU-DEOSSOPVSA-N 480.572 4.319 0 40 JIAB COc1ccc(/C=C2/N=C(c3ccccc3I)OC2=O)cc1OC(F)F 97987581 GWFREICJAOUYAK-MDWZMJQESA-N 471.197 4.246 0 40 JIAB Cc1ccc(Cn2nc(C)c([C@@H]3C=C(c4ccc(-n5ccnc5)cc4)Nc4nnnn43)c2Cl)cc1 101621658 DHIVQUYPQXDLMH-QFIPXVFZSA-N 483.967 4.430 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O)N1CCCC1 106765259 SASMHWYEKSOBHC-KQWNVCNZSA-N 475.570 4.379 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(C)cc2)cc1Cl 107579083 QYEIKKMWYVASRV-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)c(C)c2)cc1 222762108 XDZOBNBTZQQXNL-LJQANCHMSA-N 450.560 4.461 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 222835014 XGKJYOIZFRTTLA-QFIPXVFZSA-N 491.426 4.477 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 223021868 KYYCGHAPXHBSOI-GOSISDBHSA-N 461.400 4.307 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c2ccccc2O1 223033314 ZJJSZKIAHXPKKX-NRFANRHFSA-N 454.592 4.347 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223556094 SKSISZSSYZGWNC-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(N2CCOCC2)cc1 223927872 NPGUBTKXRYJDQF-DFCKQENNSA-N 489.645 4.076 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCOC2CCCC2)cc1)S(C)(=O)=O 224227464 KZWZLDXTNNVAQX-UHFFFAOYSA-N 458.624 4.349 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)s1 224642892 OGQQTJQAUSTDKW-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccccc1-c1ccccc1 224902831 FAXDDBMVKSPGNF-UHFFFAOYSA-N 466.603 4.233 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225431973 FKBRUZDDZUBICY-MRXNPFEDSA-N 480.999 4.050 0 40 JIAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226012543 HYHZUYFQLNBQTO-UHFFFAOYSA-N 482.654 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)cc1C 226049160 GQKZZYPFFWKTGO-LJQANCHMSA-N 485.631 4.475 0 40 JIAB COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@H]32)cc1OC 248329314 DFILFLBFZIMCIO-GUEUHJRUSA-N 457.611 4.202 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)c2ccc(-c3ccc(N)nc3)nc2)n1 257207080 BGGDAXRLRRSTKK-QHCPKHFHSA-N 465.561 4.226 0 40 JIAB NC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 257233582 GPUPFRXJGXWMHO-GDLZYMKVSA-N 468.597 4.349 0 40 JIAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2C(=O)c2cc(-c3ccccc3F)n[nH]2)N1 257288751 PVLKEGDIBOYEGE-ANJVHQHFSA-N 464.516 4.240 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccccc2C(F)(F)F)CC1)N1CCOCC1 257299578 RQQIPWSCMVQLEA-UHFFFAOYSA-N 490.522 4.256 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(C)nc2onc(C)c12 257318010 VMCOMISCQRLQTK-KGRBZTTASA-N 472.589 4.455 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cn3cccc(C)c3n1)[C@@H]2Cc1ccccc1 257333640 YCKGCQSDIUVLFF-QTDWVDHPSA-N 456.590 4.258 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccc(OC)cc1 408599877 NMGKRNHHXUWNLG-UHFFFAOYSA-N 494.358 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccccc2)cc1C 408603651 CDHRAKSNJDNDQU-QFIPXVFZSA-N 480.630 4.332 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)c1C 408614990 KOSQOEWLFQMAST-JOCHJYFZSA-N 455.558 4.268 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 408739140 YHJBJYCHTWHXPA-QGZVFWFLSA-N 492.313 4.174 0 40 JIAB O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408973530 TXNDPOWOFHRVFF-UHFFFAOYSA-N 457.777 4.142 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 409057875 WXVIVKWBLHNFRM-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 409067742 ZFZNCDGHTBEROH-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB O=C(CSCc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 409315086 NCWKQNKURQEHJL-UHFFFAOYSA-N 469.426 4.106 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)NCCOc1ccccc1 409335277 KVFUIFFZSDQVTR-OALUTQOASA-N 495.626 4.263 0 40 JIAB O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 505804012 YHEZEVKPTRXEQW-UHFFFAOYSA-N 475.593 4.497 0 40 JIAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)[C@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12 524733344 JFEGCNJTUKBBOS-NSXLHWASSA-N 487.478 4.144 0 40 JIAB COc1cccc2c1O[C@@]13CCCC[C@@H]1[C@H]2[C@@H](S(=O)(=O)c1ccc(C(C)C)cc1)C(=O)N3C 585148672 XTJABBVFBQXIMW-HSQQEVOMSA-N 469.603 4.496 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)C3CCCC3)CCO2)ccc1Cl 585284909 KDFCBZMIOZRUDS-RUZDIDTESA-N 463.018 4.218 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3c(C)noc3C)Cc3ccccc31)N2CC1CC1 643577552 TYXBXVFTDOSCHQ-RPBOFIJWSA-N 478.637 4.252 0 40 JIAB C/C=C(/C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@@H]4[C@@]12O)[C@@H]1[C@H](C[C@@H]3C)C1(C)C 1857788405 STFFIQHUWFISBB-LWBXUCMUSA-N 470.606 4.131 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CSc1nnc2ccccn12 948820 RJNBWJQDBJOPMY-UHFFFAOYSA-N 468.560 4.374 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)c1OC 1411793 SDFRUNAVCGPPJN-XXMKCSCWSA-N 484.577 4.237 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 2060785 IHFRKPSUZWYUCM-YPHDTHBOSA-N 488.337 4.376 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 2212685 UPMYWIZYIFZFHQ-HXUWFJFHSA-N 495.507 4.225 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1OC 2690689 VNVARYJFDXANPN-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 3263100 WAFBTQHCQNYFBK-UHFFFAOYSA-N 481.346 4.462 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 3427407 DWQMYAHBWCVSDB-UHFFFAOYSA-N 456.820 4.286 0 40 JIAB CCOc1ccc2nc(NC(=O)CSc3nc4sc5c(c4c(=O)n3C)CCC5)sc2c1 6631249 RICAYEJEGNBNRC-UHFFFAOYSA-N 472.617 4.223 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1 8606752 FWHHWSANLFHVER-UHFFFAOYSA-N 467.503 4.068 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8778968 XMAIFVNAQJCUBS-UHFFFAOYSA-N 493.585 4.089 0 40 JIAB NC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)c(F)c2)cc1 8810569 AJZOSGPRVHIAEK-UHFFFAOYSA-N 482.320 4.285 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1 9101453 BBXSKVMNVQQURS-UHFFFAOYSA-N 483.515 4.204 0 40 JIAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 9109057 PPAQNPAUHBDQFS-XDZXDJIYSA-N 492.531 4.319 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)N4CC=C(c5ccccc5)CC4)c(=O)c3s2)cc1 9112886 RZMBSGGATDFJEK-UHFFFAOYSA-N 457.555 4.450 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)N(Cc1ccccc1)Cc1ccccc1 9128514 YXICJUVETKMJJY-UHFFFAOYSA-N 473.598 4.100 0 40 JIAB CCN(CC)C(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9238746 QTVHIFGFOAJBHY-MOPGFXCFSA-N 457.987 4.235 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3ccc(-n4c(C)nc5ccccc5c4=O)cc3)cc2)CC1 9364862 ZXMSGYPCUISIHY-UHFFFAOYSA-N 467.573 4.088 0 40 JIAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12 9427515 CHIVJPKDQSYHAE-CQSZACIVSA-N 459.593 4.286 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSC1=Nc2ccccc2[C@H]2CC=NN12 9441872 ZPINGOSBNZYCHF-JOCHJYFZSA-N 497.646 4.275 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9463145 IVUVNUVJKZJLKZ-UHFFFAOYSA-N 493.633 4.489 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)oc1ccccc12 9464649 CPNJZGZMIGNGIW-UHFFFAOYSA-N 489.452 4.386 0 40 JIAB O=C(NCCCn1cnc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9469401 VNXNECGYHLTROF-UHFFFAOYSA-N 495.004 4.261 0 40 JIAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)on1 9789363 SSCIBXBBCJRXEM-UHFFFAOYSA-N 481.603 4.308 0 40 JIAB Cc1ccccc1CN(C)C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9797937 CFANTCNHOMHIFE-UHFFFAOYSA-N 473.620 4.062 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccc(F)c2)cc1 9892327 XTLFOJBWNFYSOK-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB CCOc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)cc1OCC 10025532 DMMOSAKSOACIKU-UHFFFAOYSA-N 483.634 4.301 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2C)c1 10112523 SIZIYCMRIHKMCD-UHFFFAOYSA-N 457.640 4.264 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C)cc3)cc2)c1 10334549 OHUHILDLDYARBS-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)cc1 11726583 CNUAFLYAGJCAID-INIZCTEOSA-N 467.616 4.458 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)n1 12062649 WQXORJPQYIGKIO-CQSZACIVSA-N 474.435 4.115 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Cl)cc2s1 12140842 AJUSZKODEZFJGN-UHFFFAOYSA-N 480.055 4.489 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(F)cc(F)cc2s1 12140910 BARNWQKZCSLBIU-UHFFFAOYSA-N 481.590 4.113 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 12437694 WHMDPTXINZZSDW-SLMZUGIISA-N 487.459 4.498 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487241 GVUPPFMLZWOUPJ-RUZDIDTESA-N 471.513 4.002 0 40 JIAB C[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12517292 LRMXDLCFQZXXNG-AWEZNQCLSA-N 457.443 4.452 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1ccc(OC)c(OC)c1OC 12557857 MZAAKBPEEVCXSX-LJQANCHMSA-N 460.527 4.043 0 40 JIAB CCOc1ccc(OCCC(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1 12619487 PBBCHTICBZMULP-UHFFFAOYSA-N 460.376 4.483 0 40 JIAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2OC(F)F)NC(=O)N1 12619824 FNXLXDHOWHPHEJ-MRXNPFEDSA-N 452.255 4.317 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccccc1 12621676 QBAGUPSOSBGXNZ-UHFFFAOYSA-N 495.535 4.477 0 40 JIAB COc1cc(Br)c(CC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 12627482 GLRLAMKQYYOQSG-FQEVSTJZSA-N 478.774 4.302 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1 12710770 QCEBUVUUZNZXGN-UHFFFAOYSA-N 450.539 4.023 0 40 JIAB CCNC(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 12779197 HWRVFLCVFXCXNR-UHFFFAOYSA-N 457.939 4.143 0 40 JIAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1OC 12780638 IOYMUPRUFIEUJC-UHFFFAOYSA-N 495.539 4.065 0 40 JIAB Cc1sc2nc(S[C@H](C)C(=O)Nc3sccc3C(N)=O)n(CC(C)C)c(=O)c2c1C 12812944 ATDXABRBXDQRMN-GFCCVEGCSA-N 464.638 4.011 0 40 JIAB COC(=O)c1ccc(CNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)cc1 12905856 DVFRKJPWZMGAME-UHFFFAOYSA-N 471.513 4.273 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC2(N(C)C)CCCCC2)c1 12928989 SQKCTQSOQLAJLB-UHFFFAOYSA-N 494.057 4.168 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(C(=O)Cn1nnc2ccccc21)C1CC1 13031783 ONGDWRLEDCAHLJ-JOCHJYFZSA-N 453.974 4.122 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5)c4n3)CC2)cc1 13083268 ZSLILPBIPXRVCB-UHFFFAOYSA-N 470.577 4.293 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@H]4CCCO4)n3C)c3ccccc3n2)cc1 13117899 BEQFSGWXMNKBJV-LJQANCHMSA-N 473.602 4.393 0 40 JIAB CSc1nn(-c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc2)c(=S)s1 13147821 CYCQZSAANUEUEW-GFCCVEGCSA-N 489.600 4.340 0 40 JIAB COc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498710 CJSCTNJQGOFGRJ-QFIPXVFZSA-N 452.603 4.420 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506170 YNYVQNOXFJJSBY-DEOSSOPVSA-N 479.577 4.450 0 40 JIAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2N)c1 13514406 CRLPONFOZLQYFA-UHFFFAOYSA-N 452.367 4.484 0 40 JIAB Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCC(=O)NC5CCCCC5)nnc23)CCC4)cc1 13554897 ZTKYWHLHCIWMKB-UHFFFAOYSA-N 493.658 4.433 0 40 JIAB FC(F)(F)c1cccc(N2CCN([C@@H](c3ccncc3)c3nnnn3C3CCCC3)CC2)c1 13561798 FXWPLTHFELCNOF-NRFANRHFSA-N 457.504 4.114 0 40 JIAB COCCN1COc2ccc3c(=O)c(Oc4cccc(OC)c4)c(C(F)(F)F)oc3c2C1 13720311 ZKODPQLWZWSFEE-UHFFFAOYSA-N 451.397 4.411 0 40 JIAB biogenic COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1S(=O)(=O)N(C)C 13844607 YWSJUEPRYFZNGO-UHFFFAOYSA-N 472.950 4.082 0 40 JIAB C[C@@H](C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)n1c(=O)oc2ccccc21 14318764 FMKXBKYLDZBUQX-KRWDZBQOSA-N 456.477 4.464 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)nc12 16960784 FWIHSPJJQNCYDS-UHFFFAOYSA-N 465.556 4.309 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]21 18090042 XJVIMQRMQYEWSQ-XWRIVVANSA-N 482.330 4.190 0 40 JIAB COc1ccc(-c2nnc(S)n2CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)cc1 18161155 GNNMBVTWTCSKNK-UHFFFAOYSA-N 490.585 4.146 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)c(C)c1 19931320 KOCXCMZXWXVNFP-QHCPKHFHSA-N 471.022 4.471 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1C 20009237 DYIYHTAEORQCPW-LOSJGSFVSA-N 478.614 4.087 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20234905 FXRLWUAXJNDHBL-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 20481202 SJLPGFVXPGVVJI-NVXWUHKLSA-N 485.433 4.421 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)c1 20573901 FZJSGGGRZSBCQD-AREMUKBSSA-N 457.555 4.222 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nnc(C(F)(F)F)n1N 20817822 NQSGPEABEDSSNX-JTQLQIEISA-N 485.513 4.035 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431118 ZQGSSLPJTJVGPB-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24570206 JQSOLTCIVBBTPH-ZDUSSCGKSA-N 450.413 4.215 0 40 JIAB CC(C)Oc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610724 JXNFFZVFRXWIKJ-UHFFFAOYSA-N 450.988 4.308 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 26844105 SNDXWAIZKWZVMR-LJQANCHMSA-N 492.707 4.365 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCC2 27520329 JKKPZJMRMMCIIR-UHFFFAOYSA-N 484.599 4.491 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3C)CC2)cc1 28879898 BCBKSTZZEUVFJR-UHFFFAOYSA-N 472.589 4.407 0 40 JIAB Cc1ccc(C)c(OCc2nnc(SCCC(=O)Nc3ccc(N4CCOCC4)cc3)o2)c1 32869486 PEEFGURSKGDRDX-UHFFFAOYSA-N 468.579 4.223 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(OC)c1OC 32912914 NHSDNBUAHAIIEN-UHFFFAOYSA-N 489.616 4.211 0 40 JIAB CCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287565 AKBBLKVDMKPUQL-UHFFFAOYSA-N 454.527 4.177 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 33937316 WGLRTVQVOMDASK-FYYLOGMGSA-N 482.629 4.047 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 34889561 LCPUYOXCPFZTOO-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccccc1)C(c1ccc(Br)cc1)=N2 35397180 NCLLWNAVRDKGEV-UHFFFAOYSA-N 471.424 4.444 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccc(F)cc3)n2)cc1 35683003 PDRPCDBXCYJZIU-OAQYLSRUSA-N 492.576 4.144 0 40 JIAB COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 38693517 DLPGJNYUXAVKJN-UHFFFAOYSA-N 468.506 4.006 0 40 JIAB CCOC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CCc1nnc(-c2ccccc2)o1 58265929 OPAQGRWUCHIERX-UHFFFAOYSA-N 461.440 4.280 0 40 JIAB CCOC(=O)C[C@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(OC)c1 62566637 KLNWCSLNJZCCKZ-SFHVURJKSA-N 475.954 4.301 0 40 JIAB O=C(CN1C(=O)CSc2ccccc21)Nc1cc(C(F)(F)F)ccc1I 62575374 LLWLYDLWVXZGPB-UHFFFAOYSA-N 492.260 4.387 0 40 JIAB O=C(CCn1ncc(=O)c2ccccc21)N[C@H](c1ccccc1)c1ccc(Br)cc1 65564964 KDOQKMQCNMACMC-XMMPIXPASA-N 462.347 4.455 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 67217550 BQQSMJNCYCRCHP-UHFFFAOYSA-N 471.629 4.179 0 40 JIAB COc1cc(OC)cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 89365242 XYIYCOBGAWBCHI-UHFFFAOYSA-N 461.923 4.402 0 40 JIAB Cc1sc2nc(C(F)(F)F)nc(N3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)c2c1C 95949012 KNAQWXHKAUAASB-UHFFFAOYSA-N 488.532 4.413 0 40 JIAB COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)[nH]c2c1 96113915 RETMXRSRBQAOML-QGZVFWFLSA-N 497.459 4.162 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114773 MGDHKUUZYUOEDK-KRWDZBQOSA-N 474.465 4.337 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116061 WMHWHQVRDUMREO-KRWDZBQOSA-N 460.438 4.264 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)cc1 96347462 OHSAVURXNGDTMT-UHFFFAOYSA-N 480.524 4.435 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 102085905 KQPVFFFDRSQHTA-CRNSPECLSA-N 484.552 4.453 0 40 JIAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)O)sc2c1CCCCC2 102329572 NUZUQBQXNZGNAY-FVCZOJIISA-N 467.591 4.027 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 108203109 OUEULKNUCTXEPW-IBGZPJMESA-N 475.977 4.466 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1Cl 222624787 PJAWNJLCQWRMPE-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 222988646 PARFFNHTJQVWPW-KRWDZBQOSA-N 494.373 4.004 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 223765693 KNFGIBBUCJTHPH-UHFFFAOYSA-N 470.566 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 224216007 YSPBTKABNQTCSB-UHFFFAOYSA-N 462.984 4.204 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 224404248 ZBMOIRBSPBBNBP-JOCHJYFZSA-N 454.542 4.353 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224665940 OKUMJQGHOHOJOU-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CN2S(=O)(=O)c1ccccc1 224883565 PBLFSJUISPAGGP-NRFANRHFSA-N 492.475 4.489 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 224982626 JCSYTPINXKZRDZ-UHFFFAOYSA-N 485.993 4.011 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225033803 XFBYHFRNYNRBJG-FQEVSTJZSA-N 470.610 4.369 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 225390793 BFDHNVMLHNHFIM-PKTZIBPZSA-N 493.614 4.073 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc2ccccc2c1Br 225433461 JRCZAMVBJWDNHB-OAHLLOKOSA-N 473.342 4.284 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012717 AHVLOLVCEJCDDF-SFHVURJKSA-N 482.654 4.309 0 40 JIAB FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013692 XULGDQFCTKVQMO-UHFFFAOYSA-N 453.490 4.091 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 226035791 CFLWKSVNWSDMJR-LLVKDONJSA-N 492.222 4.354 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257218336 DCTLUXLSRYKLKK-VEZIVQCBSA-N 474.598 4.074 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)cn1 257313591 UTHJLJBHODJZNR-HXUWFJFHSA-N 454.530 4.457 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21 260773022 YPFQEXUVKAPOCV-FCHUYYIVSA-N 474.623 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3cc(C)ccc32)cc1 260845529 SRLYQGRIDMMCPI-RUZDIDTESA-N 478.614 4.397 0 40 JIAB O=C(c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12)N1CCN(c2ccccc2)CC1 306128746 HJLWSLUZWZNPDP-UHFFFAOYSA-N 495.612 4.427 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)cc1 408559161 UNVPNVXUKBIDDG-UHFFFAOYSA-N 450.988 4.255 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408559605 WHAOACHIBGTFGY-UHFFFAOYSA-N 468.575 4.362 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 408602953 DIPWWZOKGRPNFL-UHFFFAOYSA-N 498.557 4.160 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3C)C(=O)[C@@H]2C1 408644994 UCQITYDKFBYIMF-ACIOBRDBSA-N 486.568 4.416 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c(C)cc1Br 408652829 DAIKYBUCRZILIL-CQSZACIVSA-N 479.758 4.254 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccc(F)cc1)Oc1ccccc1 408998562 MDAQZQCIHKJBJB-QHCPKHFHSA-N 460.461 4.433 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OCC(C)C 409150570 CWEKQGMQMMFUBY-NKVSQWTQSA-N 484.530 4.134 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cn(C)c4ccccc34)C2=O)ccc1Cl 409166896 GNGLGYDFSPYFMC-DJKKODMXSA-N 483.933 4.293 0 40 JIAB CC1(C)CO[C@H](c2ccccc2)CN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 589574483 ZTVVDMOTTGUGHS-DEOSSOPVSA-N 464.587 4.157 0 40 JIAB O=C1NCC2(CCCCCCOc3ccccc31)CCN(C(=O)Cn1ccc(C(F)(F)F)n1)CC2 643558047 HSKBOQLBLWISDH-UHFFFAOYSA-N 492.542 4.284 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)COc2ccccc21 643571258 BDDNTXATEWZSKG-UHFFFAOYSA-N 454.542 4.057 0 40 JIAB CN(Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1 1124056969 QSUKYLPJNJGISN-HHHXNRCGSA-N 488.657 4.092 0 40 JIAB O=C(CC1(N2Cc3ccccc3C2=O)CCCCC1)NC1CCN(C(=O)c2ccccc2)CC1 1548349068 YAZBHYICGSEUFP-UHFFFAOYSA-N 459.590 4.156 0 40 JIAB COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC 645091 HNAOHUIEBGVNHW-JOCHJYFZSA-N 479.558 4.067 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 893554 WSVGDRGCVCHQFC-AREMUKBSSA-N 462.557 4.277 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 986154 IVMIDAYXEXKFOG-QGZVFWFLSA-N 474.604 4.208 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 1394747 LTNXQHXCCZJPKH-UHFFFAOYSA-N 497.642 4.363 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc12 2110760 GBHPWWJUMFPQSY-LYZGTLIUSA-N 461.558 4.225 0 40 JIAB biogenic COC(=O)c1ccc(C(=O)OC)c(NCc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)c1 2123054 UDGGAUIMZJSEMH-UHFFFAOYSA-N 459.454 4.351 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)C(C)C)cc1 2644666 HKYHVDQOMYNRKL-VWLOTQADSA-N 481.570 4.091 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(oc3ccccc32)c1=O 2713553 VUMZDVAOMDBQKR-UHFFFAOYSA-N 455.511 4.439 0 40 JIAB O=C(COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCCO2 2716468 SBSJAPNKQAJEFD-UHFFFAOYSA-N 478.932 4.327 0 40 JIAB Cc1ccc(C)c(NC(=O)CSC2=N/C(=C/c3cn(C)nc3C)C(=O)N2c2ccccc2)c1 2785631 TZHQZAIZTPGEFI-LPYMAVHISA-N 459.575 4.461 0 40 JIAB O=C(OCc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3253633 SSBCBSQYOINMKE-UHFFFAOYSA-N 458.761 4.244 0 40 JIAB Cc1csc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)n1 3302836 DYYIALDWHFCKIH-NRFANRHFSA-N 469.632 4.440 0 40 JIAB O=C(COc1ncnc2scc(-c3ccccc3)c12)c1ccc(S(=O)(=O)N2CCCC2)cc1 3324661 ATJQYUWQTJGEOY-UHFFFAOYSA-N 479.583 4.405 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc[nH]3)n2-c2ccccc2)c1 3416623 UKUVMTFXXGPKDA-UHFFFAOYSA-N 495.630 4.268 0 40 JIAB CCS(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 4171891 LYAHYESNHCJLOV-LJQANCHMSA-N 457.939 4.160 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1 8382444 LSVBISYQIASKDL-MZAXNMBGSA-N 486.605 4.354 0 40 JIAB biogenic,in-vitro Cn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccccc1Cl 8590871 RNBLOOZQSRHHJW-UHFFFAOYSA-N 468.808 4.087 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)NC(c1ccccc1)c1ccccc1 8729244 NXMVRGDWJCCHJI-UHFFFAOYSA-N 481.643 4.254 0 40 JIAB O=C(c1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8869755 ZZKVUJIFIQRETL-HXUWFJFHSA-N 458.377 4.432 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCc3ccccc3)C2=S)cc1 9136417 KZOAFFZEEPTAKO-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccccc3)CC2)N=C1c1ccc(OC)cc1 9300057 WRMVNBXLNBZVBA-UHFFFAOYSA-N 457.621 4.221 0 40 JIAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2C)cc1 9327618 BTBYLPPTHYTHCJ-AWEZNQCLSA-N 498.996 4.239 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)cc1 9372477 GILCEZTVCGGNFJ-UHFFFAOYSA-N 460.559 4.360 0 40 JIAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9446254 DUKUQMQHPBRXGX-UHFFFAOYSA-N 461.587 4.177 0 40 JIAB COc1ccc(-c2noc(CSc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)n2)cc1 9460229 VWMWWGAOWCFHDP-UHFFFAOYSA-N 486.575 4.353 0 40 JIAB CCOC(=O)c1oc2ccc(Br)cc2c1COC(=O)CCn1c(C)csc1=O 9464857 PVCQXMYQTPNTRS-UHFFFAOYSA-N 468.325 4.037 0 40 JIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9467658 CWCOLSFKHJWGDY-CYBMUJFWSA-N 462.622 4.000 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3ccccc3)ccc2OC)cc1 9508547 XHFRYUAAYMLNMW-UHFFFAOYSA-N 468.531 4.106 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)c3ccc(Cl)s3)[nH]c(=O)c2c1C 9509213 LBTVPQAXOWNYGJ-SNVBAGLBSA-N 456.998 4.364 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)/C(=C/c3ccccc3OC)c3ccccc3)nc2c1 9670495 OFEVCIWDTYIJQJ-KGENOOAVSA-N 470.481 4.002 0 40 JIAB CCCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9704121 XYRAUJXENMTTPD-QFIPXVFZSA-N 498.674 4.151 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)n2)cc1OC 9749179 JVWPUHWWNJTFFA-UHFFFAOYSA-N 451.479 4.367 0 40 JIAB Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9753303 AEUPQPPIDPZOGQ-UHFFFAOYSA-N 495.004 4.180 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1C 9950148 NOXKLVZTCMNCGZ-LBPRGKRZSA-N 481.475 4.195 0 40 JIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187006 RYSKKLUOUGURKZ-INIZCTEOSA-N 476.601 4.055 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(=O)N3CCC(C)CC3)nc2c1 10346249 KUZQDPNQDPKBHV-LJQANCHMSA-N 493.629 4.165 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCCCC2)cc1 11695899 DZXVBEVHXFWVHZ-UHFFFAOYSA-N 455.605 4.323 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1 11907920 KAHAHQAHRUHGMQ-UHFFFAOYSA-N 497.646 4.261 0 40 JIAB CCOC(=O)c1c(NC(=O)C(=O)Nc2sc(C)c(CC)c2C(=O)OCC)sc(C)c1CC 12311270 VGSDPSKSEMJVPG-UHFFFAOYSA-N 480.608 4.482 0 40 JIAB COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)/c(=N/NS(=O)(=O)c3ccccc3)oc12 12437680 DMVWOVGOBDTLGM-RFBIWTDZSA-N 477.542 4.105 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC2)cc1 12469788 MCEIDWYSMAQGNA-HXUWFJFHSA-N 476.664 4.383 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)c2cccc(NS(=O)(=O)c3cc(C)ccc3C)c2)c(C)c1 12508338 XILWUFXNVIPLTD-UHFFFAOYSA-N 479.602 4.398 0 40 JIAB CN(C)C(=O)c1ccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1 12534016 APMYEGFWVWKKQV-OAQYLSRUSA-N 450.926 4.425 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 12581546 XSQOEECQUHRLER-MHZLTWQESA-N 471.513 4.067 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Oc2ccc(F)cc2)cc1 12582445 HUAMUZUMNMUUFG-UHFFFAOYSA-N 454.523 4.461 0 40 JIAB CC(=O)c1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 12583932 SLKBYLGGCTYSDO-UHFFFAOYSA-N 466.515 4.104 0 40 JIAB Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)c1C 12604517 BPABMVOZBQRRIJ-UHFFFAOYSA-N 479.602 4.432 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccccc1 12695215 ZSEMSTWIYACUAY-MRXNPFEDSA-N 476.537 4.023 0 40 JIAB O=C(Nc1ccc(Br)cc1F)/C(=C/c1ccco1)n1nnnc1-c1ccccc1 12789945 LETVUOTZHACGPZ-PDGQHHTCSA-N 454.259 4.472 0 40 JIAB COCc1c(C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)sc2cccc(F)c12 12812480 YXRDRCSLJVASKG-UHFFFAOYSA-N 469.582 4.200 0 40 JIAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12990198 HCKHHEYHFYREGD-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB COc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1S(=O)(=O)N1CCCCCC1 13096700 UDSSMMGKEJANLH-UHFFFAOYSA-N 459.593 4.430 0 40 JIAB CCc1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2c3c(sc2n1)CCCC3 13502672 MRXNVUMZSZTRRR-UHFFFAOYSA-N 470.595 4.000 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506692 AEMFXQQEHJYLJI-QFIPXVFZSA-N 487.915 4.228 0 40 JIAB CC(=O)Oc1cc2oc(=O)c(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(C)c2cc1Cl 13623804 FIYXCQGFLNXWPU-CYBMUJFWSA-N 466.921 4.451 0 40 JIAB COC(=O)[C@H](CC(=O)c1ccc(Br)cc1)c1cc(=O)oc2c(OC)c(OC)ccc12 13685583 YIVZFZJMRVNFOO-MRXNPFEDSA-N 475.291 4.102 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCCSCc1c(Cl)cccc1Cl 13717344 IRYWDAHYWLZMTH-UHFFFAOYSA-N 451.375 4.419 0 40 JIAB CN(c1ccc(OC(=O)c2ccc3c(c2)OCCO3)cc1)S(=O)(=O)c1ccc(Cl)cc1 14139616 QJSSSEFJXAXXQT-UHFFFAOYSA-N 459.907 4.156 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCCSc4ccccc43)ccc2Cl)C[C@@H](C)O1 14240599 UACCLIGFUNVXRS-HZPDHXFCSA-N 481.039 4.281 0 40 JIAB O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 14681771 CKSHUTIUPZYYCS-UHFFFAOYSA-N 469.006 4.499 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccccc4OC)CC3)s2)cc1OC 14876922 SVRKPIVTJGITOI-UHFFFAOYSA-N 453.564 4.107 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@H](C(F)(F)F)C1 15924972 SRUYRLYXIAHAOC-SWLSCSKDSA-N 467.351 4.102 0 40 JIAB COc1cc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)c(C(=O)O)cc1OC 16194838 XEWICAISVKAQRS-UHFFFAOYSA-N 459.930 4.281 0 40 JIAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(c4ccccc4)CC2)c2ccccc23)c1 16349513 OFHYDFSSHRLJMJ-NDEPHWFRSA-N 484.625 4.054 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16639196 UFJHSIPDMQISMT-UHFFFAOYSA-N 498.342 4.295 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc12 19940857 JLKOWTWJZOHCRL-MHZLTWQESA-N 497.647 4.154 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C 20007019 BPLRSSBMGODLIV-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20011013 SYLYDFVEFOAJFX-QGZVFWFLSA-N 478.586 4.044 0 40 JIAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 20460117 ZNANLVZTZXRPOP-IBGZPJMESA-N 452.576 4.330 0 40 JIAB COC(=O)[C@H]1C(=O)[C@@]2(Cc3c(ccc4ccccc34)N(Cc3ccc4c(c3)OCO4)C2)C(=O)CC1(C)C 22145988 KEPXWGAFYVCEIN-PDDLMNHVSA-N 499.563 4.475 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CCn1cnc2ccc(Br)cc2c1=O 22415913 XFKGRBSKSBCUOF-UHFFFAOYSA-N 454.777 4.313 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(Cl)c(Cl)c4)CC3)n2)cc1 22603976 AEEZBZGQFBVMEV-YCRREMRBSA-N 473.360 4.410 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 22666462 ZTOMGSDKVLAPBE-UHFFFAOYSA-N 456.589 4.191 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O 23109053 YIXDFKLYNPEVRA-UHFFFAOYSA-N 485.953 4.014 0 40 JIAB COC(=O)c1cccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 23612100 FGBSOOQNFLFUSZ-NRFANRHFSA-N 462.527 4.101 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606451 CKFJULVYWKZMBM-NSHDSACASA-N 452.907 4.460 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)nnc23)cc1 25393698 YGHFLOOQBVVFOZ-WOIUINJBSA-N 489.645 4.434 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)c(C)c3cc2c1C 26771722 ADOIZCCZNDEESB-JOCHJYFZSA-N 477.513 4.223 0 40 JIAB biogenic COc1ccccc1OCC(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1 27017379 QKMUNNOFXJMFGZ-HXUWFJFHSA-N 479.920 4.110 0 40 JIAB Cc1cc(NC(=O)[C@@H](c2ccccc2)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)no1 27372273 YPJUTUUHLHGOJY-OAQYLSRUSA-N 459.472 4.289 0 40 JIAB CCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 27749223 SANHGKVKYQCWNZ-RUZDIDTESA-N 465.550 4.206 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 32719053 NUISXLCCCMSLFH-LJQANCHMSA-N 450.564 4.397 0 40 JIAB CCN1C[C@H](CN(C)C(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)Oc2ccccc21 32881984 XNKJWUYQPLLVJW-NRFANRHFSA-N 489.538 4.304 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 32898923 AFOAGMJWGDJIFY-UHFFFAOYSA-N 492.597 4.343 0 40 JIAB CCc1cccc(C)c1-n1c(C)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c1C 33749225 NGNOYRYSVQPCBJ-BKUYFWCQSA-N 461.518 4.437 0 40 JIAB Cn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cc(Br)ccc2o1 34856781 IYSDJAAWUNXIMQ-UHFFFAOYSA-N 450.343 4.178 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(sc3ncccc32)c1=O 48988312 FRTUXEMVONXCJG-UHFFFAOYSA-N 482.587 4.324 0 40 JIAB Cc1ccc(CNC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5C)no4)c(C)c3c2=O)cc1 49421752 SSNZSPPJVYNJIR-UHFFFAOYSA-N 485.569 4.417 0 40 JIAB Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCc3ccncc3)n2)o1 57773523 HTMLXKKCONTASJ-GOTSBHOMSA-N 455.562 4.104 0 40 JIAB Cc1csc(-c2cccc(OC(=O)C3CCN(S(=O)(=O)c4cccnc4Cl)CC3)c2)n1 62625931 YWJAQONBFHEBJE-UHFFFAOYSA-N 477.995 4.173 0 40 JIAB COc1cccc(-c2csc3ncc(C(=O)Nc4cc(OC)c(Cl)cc4OC)c(=O)n23)c1 64787972 QGWZTZRTRAGSHH-UHFFFAOYSA-N 471.922 4.355 0 40 JIAB COc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986136 VQSRXPLYEMAJOT-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB COc1cc(NC(=O)COc2ccc(Cl)c3cccnc23)c(C(=O)N2CCCC2)cc1OC 72272683 NYFNXJHRCDBJDS-UHFFFAOYSA-N 469.925 4.159 0 40 JIAB COc1ccc(/C=C2/N=C(SCCN3CCOCC3)N(c3cc(C)cc(C)c3)C2=O)cc1 96481839 NKDRBQGAOQYQMV-HAVVHWLPSA-N 451.592 4.121 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@H](SCC(=O)Nc3ccc(Br)cc3)C2=O)cc1 100049750 ZBQJXBWTLOJEKV-SFHVURJKSA-N 477.380 4.242 0 40 JIAB COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 101001498 DNFJSIPZGYBGON-ATZDJJCSSA-N 468.546 4.364 0 40 JIAB CCn1/c(=N\C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)sc2ccccc21 101239286 CXAZAHXMASCTKX-XOCHXKMASA-N 457.621 4.130 0 40 JIAB CC(C)n1[nH]cc/c1=N\C(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1Cc1ccccc1 101673236 ORZBZPJGJOZCIJ-KGWRKDBXSA-N 452.609 4.374 0 40 JIAB CCOC(=O)[C@@H]1CCCN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1 102894106 BLGQMYDGVKXJQL-SJLPKXTDSA-N 452.536 4.121 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O)N1CCOCC1 106693904 LGURFNMIAJIHSY-YVLHZVERSA-N 467.330 4.149 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1OC 108897495 WLIASRLROWGXHZ-IAGYGMIVSA-N 458.580 4.059 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(OC)c(C)c1 222794437 CFRQHAAYMWDRAQ-HXUWFJFHSA-N 450.988 4.323 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 223069560 PUIPUGIDSMHSMG-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 223253459 YJGDZHHAUVLSQY-JKSUJKDBSA-N 465.363 4.299 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224000780 LMVPTGSMLDXNGW-LJQANCHMSA-N 473.573 4.142 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3cc(C)cc(C)c3)cc2)S(C)(=O)=O)cc1 224105379 CXTVRRARHDBXQM-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccc(C)cc3)c2)cc(C(=O)OC)c1 224129558 WOFUFXZXVWCKMZ-UHFFFAOYSA-N 463.486 4.408 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1C 224687792 BUDKKZLDZLXAHZ-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)NCc2cccc(CN3CCOCC3)c2)c(Br)c1 224732803 ROHOJMWXTDKLHL-UHFFFAOYSA-N 475.427 4.274 0 40 JIAB Cc1cccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)c1 225539432 KBRDSXKRMGVZKN-RDGATRHJSA-N 466.578 4.441 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225544270 JBUUAKBKFRHGSJ-KRWDZBQOSA-N 487.474 4.444 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 225546824 ZPSRDWWHZHFQCR-IBGZPJMESA-N 450.988 4.305 0 40 JIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 225566791 FYMLCBDUSXGBFP-UHFFFAOYSA-N 473.447 4.441 0 40 JIAB COc1cc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc(OC)c1OC 225585945 GFROGHBUMRHVRP-UHFFFAOYSA-N 450.938 4.033 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccc(Cl)cc1 225789184 OOXLZARBOIYBHT-UHFFFAOYSA-N 462.955 4.382 0 40 JIAB C[C@H]1COC[C@@H](C)N1CN1C(=O)[C@]2(SCC(=O)N2c2ccc3ccccc3c2)c2ccccc21 226757882 RQPWZKPRWDFAEG-VXLXPWSCSA-N 473.598 4.186 0 40 JIAB Cc1cnn(CCC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1 257211249 BYCSWXXSHMZXPW-LJQANCHMSA-N 452.990 4.164 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2 260900084 SEUWOIKBRWFCMH-OAQYLSRUSA-N 492.475 4.489 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 408590288 HFUWTDFCCFLFNQ-VIZOYTHASA-N 455.681 4.203 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408602610 DXIZSZWMIOBNDY-GFCCVEGCSA-N 477.348 4.194 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408636092 RRGAQMVZHXFOKO-UHFFFAOYSA-N 480.586 4.471 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408650799 BRFQNYKWSNPSGP-FEWCVYDTSA-N 474.557 4.188 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1C 408665213 OQMNFQDPYQSJSL-FQWSXGTCSA-N 474.557 4.188 0 40 JIAB COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 409191977 RLNCWZCGNJHNET-YPAWHYETSA-N 495.362 4.188 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OC)n2C)c1 409364872 NNMOEKYVTJZUGT-UHFFFAOYSA-N 484.578 4.009 0 40 JIAB COCc1nc2ccccc2n1CC(=O)N1CCOCCOc2ccccc2Cc2cccc(c2)C1 643562346 JEGPLNQRMGCKFB-UHFFFAOYSA-N 485.584 4.211 0 40 JIAB CCn1cc(CNC(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)cn1 646530 BGENTZXWQASTIM-UHFFFAOYSA-N 465.501 4.186 0 40 JIAB CSc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2C)c1 687362 MYRWGOHIAZVEAE-OAHLLOKOSA-N 455.609 4.067 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1C 914323 OQDFLRCBOGTGOE-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2063542 TXZUWPSUHOBWBW-RWTNITNYSA-N 471.582 4.013 0 40 JIAB COc1cc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc(OC)c1OC 2245222 QZKMCNVSJGJMDC-XKZIYDEJSA-N 487.537 4.184 0 40 JIAB CCCCn1c(O)c(C(=O)Nc2ccc(I)cc2)c(=O)c2ccccc21 2275517 IYZXIRADFYUQAU-UHFFFAOYSA-N 462.287 4.364 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 2279554 SWTRLLRDWRXCSC-VLOXRPPESA-N 466.990 4.185 0 40 JIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@H](C)N1CCc2ccccc2C1 2309355 GOGSUHRXIFKMSW-ZDUSSCGKSA-N 456.340 4.102 0 40 JIAB Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2416519 PGUASUYPYRUFTL-UHFFFAOYSA-N 492.944 4.430 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)cc1 2719748 KADMCXKLLIYEFP-UHFFFAOYSA-N 453.589 4.319 0 40 JIAB C[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cc1Cl 3239413 KGJQVRVHONBVMS-KUHUBIRLSA-N 475.328 4.498 0 40 JIAB Cc1cc(=O)oc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)ccc12 3279594 PONYACFBEZBOPT-UHFFFAOYSA-N 461.495 4.072 0 40 JIAB CCc1ccc(Nc2nnc(SCc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)s2)cc1 3342522 AZOCLRODVYDHLT-UHFFFAOYSA-N 459.578 4.441 0 40 JIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)COc1cccc(Br)c1 3351241 VMRALGLNIJYYPB-UHFFFAOYSA-N 459.262 4.123 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)NCc1ccccc1Cl 3359412 PMNZNWRTXSUIPK-UHFFFAOYSA-N 480.011 4.064 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 6244749 QKGPMFCULZRGQM-IBGZPJMESA-N 479.602 4.310 0 40 JIAB COc1ccc(C2=NCC(=O)N(CC(=O)NC3CCCCC3)c3sc4c(c32)CCCC4)cc1 6924881 FPWLRDYKGCMWHQ-UHFFFAOYSA-N 465.619 4.268 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 8430349 QSEDDBILIXQADI-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1 8603621 UFPLDKAXERLXOO-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB CCc1ccccc1N(C(C)=O)c1nc(COC(=O)CCN2C(=O)c3ccccc3C2=O)cs1 8647645 CLTLYURMYXJXFH-UHFFFAOYSA-N 477.542 4.120 0 40 JIAB CN(Cc1ccccc1NCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)C1CCCCC1 8897254 GTGVFRNYWVQWLK-UHFFFAOYSA-N 484.666 4.286 0 40 JIAB O=C(N[C@H](Cc1ncc[nH]1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9112706 IXOVMNAZBCOMNK-OAQYLSRUSA-N 487.025 4.342 0 40 JIAB C[C@H](NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccc(Cl)cc1Cl 9120068 JXAIAGOTHWLYCQ-JTQLQIEISA-N 456.376 4.096 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2N2CCCCC2)cc1 9220786 VKZQVULDEBTIEG-UHFFFAOYSA-N 478.622 4.105 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccccc1Oc1ccccc1 9226275 JBQHDQHBAPSMAY-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 9227392 PQZCUXAHOHGREJ-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 9261020 RUVBFUCBRVLHKA-RBYWHNRPSA-N 468.531 4.000 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)c(C)s1 9302399 KWOWIJGHTUNYDV-UHFFFAOYSA-N 479.031 4.245 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)c3ccccc23)NC(=O)N[C@@H]1C 9476762 YPUSBFKBEYAVFW-CYBMUJFWSA-N 452.511 4.047 0 40 JIAB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(N4CCCC4=O)cc3)s2)cc1 9512803 MIWIVTHQSZKYPV-UHFFFAOYSA-N 455.565 4.148 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c(C)c1 9569306 BBRXNLFMVBARPF-UHFFFAOYSA-N 462.618 4.307 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(c2ccccc2F)CC1 9713183 YBCWYRLHABNAKV-UHFFFAOYSA-N 476.581 4.341 0 40 JIAB CCCn1c(CCC(=O)Nc2cc(C)ccc2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9731389 QMQOQTDDUYNRLB-UHFFFAOYSA-N 468.623 4.419 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1 9857244 BJFSGCZJIPMSFR-UHFFFAOYSA-N 498.507 4.150 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)C2=O)cc1 9875071 GTJBSVCFPLGACO-OFVILXPXSA-N 461.543 4.027 0 40 JIAB CCCCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)ccc1c23 10187029 GGFSQIPISWSKIT-HXUWFJFHSA-N 483.615 4.453 0 40 JIAB CCN(CC)C(=O)CSc1nnc(SCc2cc3ccc(C)c(C)c3nc2Cl)n1N 10216411 GBIZHOFDRJSGJK-UHFFFAOYSA-N 465.048 4.063 0 40 JIAB COCCN(Cc1ccccc1)C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 12579223 KDUFBTPLWBKLKH-UHFFFAOYSA-N 453.589 4.170 0 40 JIAB O=C(CSc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12604855 OCKPBXIHYJWOLP-UHFFFAOYSA-N 484.422 4.437 0 40 JIAB O=C(NC1CCCCC1)C(=O)N(Cc1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 12641536 JVBPSXVBWSETAQ-VWLOTQADSA-N 494.611 4.188 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 12713358 FRHHTZSRFCQWMY-HHHXNRCGSA-N 499.571 4.097 0 40 JIAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12798420 VHJGTAZJXRAWSI-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB O=C(NCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1Br 12917704 XERFGESMWYEBEE-UHFFFAOYSA-N 492.417 4.113 0 40 JIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@@H](C)c1ccc(Br)cc1 12981969 IYZSYAWBKMNATM-LIRRHRJNSA-N 450.352 4.434 0 40 JIAB O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1 13027508 MPUDTFFMBNAFQH-UHFFFAOYSA-N 474.964 4.465 0 40 JIAB O=S(=O)(NC[C@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1)c1ccccc1 13028342 JKQQTHFVKJXKKP-FQEVSTJZSA-N 471.995 4.128 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13032471 OUSVWJBZRREJJM-XMMPIXPASA-N 459.550 4.099 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 13128226 QUGVQYQTNNHTHH-UHFFFAOYSA-N 489.667 4.174 0 40 JIAB C[C@H]1CCCCN1C(=O)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 13150325 HFRMBHKVWXVXDW-KRWDZBQOSA-N 451.954 4.175 0 40 JIAB CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507199 ZHVCDZOGBKFXSP-AREMUKBSSA-N 488.588 4.361 0 40 JIAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 13678725 YPKMSJFUXOHTGF-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 14257354 QOXWMHUIAAHGSK-ZMIGGIFCSA-N 483.568 4.321 0 40 JIAB O=C(Nc1ccc(Cl)cc1)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 15707349 XHLKDEMYGDBILE-KRWDZBQOSA-N 464.869 4.173 0 40 JIAB biogenic,in-vitro CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4F)cc3)nc2s1 15771494 LDMZLNJOUPEEPU-UHFFFAOYSA-N 466.494 4.023 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 16293416 TZGLIICEFJLKGG-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2n1 16737140 CBIOIMQGJPDKSG-NDENLUEZSA-N 463.902 4.204 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 17245279 RWTIVOWTOSOMPP-AWEZNQCLSA-N 461.609 4.114 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 18211755 RTCSXXQUPAKSCE-HJOGWXRNSA-N 456.498 4.223 0 40 JIAB CCn1c(SCc2nnc(-c3ccccc3OC)o2)nnc1-c1cccc(NC(C)=O)c1 19929506 UAFMFOUBEPNKMQ-UHFFFAOYSA-N 450.524 4.274 0 40 JIAB CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 20483826 LMVSVJYKPPGSPN-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)/C(=C\NC[C@@H](c2ccco2)N(C)C)c2ccccc2C1=O 20647150 WCFONJJQPYVTGZ-PHJXOXRPSA-N 465.937 4.362 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 20802677 XHPMLHJPIZMKBT-XZOQPEGZSA-N 465.550 4.302 0 40 JIAB CCOc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 24335252 WRDQFTIHSAXABD-LFYBBSHMSA-N 452.942 4.146 0 40 JIAB COc1ccc([C@@H](CNCc2cc(Br)ccc2OC(F)F)N2CCOCC2)cc1 25262074 WBIKEHXBYVFFRH-LJQANCHMSA-N 471.342 4.222 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(OC(F)F)cc2)n1-n1cccc1 27546056 QZHRROMZHXAQIU-UHFFFAOYSA-N 471.489 4.399 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(-n4nccc4C)cc3)n2)c1 27953231 DWBAJGGWRZYHHB-UHFFFAOYSA-N 478.530 4.117 0 40 JIAB O=C(NCc1ccc(Cn2cccn2)cc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 31155675 NKMIVHOQOHKIFZ-XMMPIXPASA-N 452.558 4.253 0 40 JIAB CCCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc(CC)cc2c1=O 32869418 AKMFAFQHZBFJOV-UHFFFAOYSA-N 486.663 4.388 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 32876322 YIRATTFXHHLFKP-UHFFFAOYSA-N 489.899 4.414 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N(C)C)ccc2n1 33087811 OYQXYVYRLZZTMJ-UHFFFAOYSA-N 464.012 4.486 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2ncnc3c2oc2ccccc23)CC1 33290432 OSFSGWSCDDXQCS-UHFFFAOYSA-N 469.589 4.373 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(C)c3C)nc(O)c2C1 33331754 AOJAAIOVGLXNPS-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc2c(c1)OCO2 35401036 PGYPLGKENFUAAM-UHFFFAOYSA-N 464.421 4.487 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@H](c3ccc(Cl)cc3)C[C@H](c3ccc(Cl)cc3)N2N1 38198259 DHJFIYVUVFDHMH-ZWKOTPCHSA-N 474.348 4.083 0 40 JIAB CC(=O)Nc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)cc(=O)oc2c1 49661301 HRDDPWSAAVUVLW-UHFFFAOYSA-N 488.496 4.037 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1 58856788 QKMRIWMCRFTXKH-MKWGYRPRSA-N 466.562 4.033 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1C 67209097 FMXDSRMHOWEIJW-UHFFFAOYSA-N 465.556 4.273 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1C 67217409 GPMULAFFFLURGA-UHFFFAOYSA-N 483.546 4.412 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)OCO3)c1 96116064 UUSUSPDEXDRTRH-ZJSXRUAMSA-N 457.438 4.062 0 40 JIAB biogenic CCOC(=O)[C@@H](C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)c1nc(C)cs1 102161224 YRPYLGSDDKULAM-AWEZNQCLSA-N 455.483 4.422 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4C)cc3)C2)cc1 143748696 MHSZVTKJZHUIAY-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223447431 NCQNFGDFNBGWEL-IBGZPJMESA-N 473.573 4.142 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 224122899 SJWLVUIHYISYNZ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(F)c(F)c1 224382547 GQLHEWFSITWAKL-UHFFFAOYSA-N 458.530 4.417 0 40 JIAB Cc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224643314 RORRKRQRHPFHDT-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CC(=O)c1cccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1 224851299 WKGFVQJBPQAHBT-UHFFFAOYSA-N 465.575 4.060 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 225489380 MNDQEZFCVMYQRH-INIZCTEOSA-N 455.352 4.144 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2F)cc1 225999268 XSFOOIQNDANMRE-UHFFFAOYSA-N 454.567 4.026 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cccc3ccncc23)CC1 257201284 AHAAULVUHHGCFR-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)COc1ncnc2ccccc12 257208936 BODUMFJZNKATDU-KAUKRTNFSA-N 456.590 4.142 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 408573112 LZVPEIXAFHEDNL-UHFFFAOYSA-N 497.020 4.158 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1 408576992 HVDDRYPNPLWTHL-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1 408637970 OQEUNHOKSPWJOG-GHTZIAJQSA-N 451.519 4.119 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@H]2C1 408641517 MHHHQKSAFTXKGH-DJDZNOHASA-N 480.948 4.224 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408647771 XKMDUILONBVZJO-FLDRCTTGSA-N 486.568 4.272 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408663705 QGQZDQXKEWXVCC-FJAKRLOMSA-N 487.339 4.324 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 408672817 XFBSVKNLRAKGMX-GFCCVEGCSA-N 483.721 4.085 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)[C@H](C)NC(=O)OCc1ccccc1 408737744 OHYWMBCGGLVOMF-AWEZNQCLSA-N 452.292 4.161 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409062264 QXZQSKUELISRAP-JWQCQUIFSA-O 493.990 4.341 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)c1 409157385 VHWLDLIQPKDUOQ-UHFFFAOYSA-N 495.649 4.290 0 40 JIAB COc1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409393147 VPNCUUWNQSZUKJ-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1ccnc1C 585271831 OXIWFDRBJMSMFD-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB FC(F)(F)c1ccc(N2CCN(C3CCN(Cc4ccnc5ccccc45)CC3)CC2)nc1 618257344 WEWBKVYQKDQXDX-UHFFFAOYSA-N 455.528 4.435 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C[C@@H]1Cn2nc(SCc3ccccc3Cl)nc2NC1=O 2033970183 WYFIAQCIHBQLIE-CYBMUJFWSA-N 492.388 4.483 0 40 JIAB CCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)ccc1C 928744 ZYNQXZUMEDISNQ-HXUWFJFHSA-N 495.605 4.217 0 40 JIAB C/C(NCc1ccccc1C(F)(F)F)=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 1407427 CFUCGQLAPJQRLP-LFIBNONCSA-N 482.256 4.115 0 40 JIAB COc1ccc(NC(=O)CSc2nsc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 2025418 OMNYKLJHTFOQIP-UHFFFAOYSA-N 476.605 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)c2ccccc2)cc1 2095323 XQYQYCYOSGGGHL-XMMPIXPASA-N 477.538 4.343 0 40 JIAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 2136697 WUPNESHBXJIFRO-SFQUDFHCSA-N 451.573 4.038 0 40 JIAB CCCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2c1=O 3344496 CJNVLZNLWSTYPD-UHFFFAOYSA-N 467.831 4.274 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1OC 6142984 KNJVUDLGPPPMNM-MDWZMJQESA-N 455.488 4.395 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 6407129 HJZWMRZESJEHIA-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@@H]2CCS(=O)(=O)C2)cc1 8869629 UECBCNAJIFPUER-LJQANCHMSA-N 473.978 4.399 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 8986973 JDUHHHUYKXZIQR-QGZVFWFLSA-N 452.601 4.255 0 40 JIAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9203645 ASQWRFKEDDTCRT-UHFFFAOYSA-N 477.542 4.311 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1Oc1ccccc1 9217631 ANHZZVQQCWHOPU-UHFFFAOYSA-N 473.529 4.497 0 40 JIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 9267152 NJYDFPKHXXBUIB-OAQYLSRUSA-N 458.485 4.361 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2F)cc(OC)c1OC 9284576 AIEUAUFUULRXGL-UHFFFAOYSA-N 499.524 4.126 0 40 JIAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9337529 DBHORBGVKMKQBQ-RTWAWAEBSA-N 480.051 4.441 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(C)c1C 9390871 YQRNLCCGGITMIJ-UHFFFAOYSA-N 482.650 4.372 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1Cl)C[S@](=O)C2 9413932 DLUSVGKUJZYKQO-GDLZYMKVSA-N 450.347 4.267 0 40 JIAB CC(C)n1ncc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cnc21 9417604 ILJLBCVEZSWRAX-UHFFFAOYSA-N 477.590 4.205 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1cccc(Cl)c1)[C@H]1CCS(=O)(=O)C1 9424119 SECNQZQWINOEMC-INIZCTEOSA-N 462.782 4.242 0 40 JIAB CCCCn1c(S[C@@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21 9465146 SWFSJEPKNIWZDW-AWEZNQCLSA-N 457.581 4.387 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 9582169 FTIPXXIGQMMAIE-UHFFFAOYSA-N 453.583 4.054 0 40 JIAB COc1ccc(NC(=O)Cc2csc(-c3cccs3)n2)cc1S(=O)(=O)N1CCCCC1 9588099 OVHGNTDAAPKSHZ-UHFFFAOYSA-N 477.633 4.236 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc2ccccc12 9614220 XBVBMRSGSVVHFS-UHFFFAOYSA-N 454.548 4.041 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2cccc(Br)c2)cc1NC(=O)c1ccco1 9633229 MAMKPSHOPKCWPP-UHFFFAOYSA-N 457.280 4.398 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2cccnc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 9638088 BBMFXANPYBWPNP-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)CC)cc3)nc12 9707957 SQPCTDZAEUPPHP-UHFFFAOYSA-N 475.636 4.087 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9745435 KLMMCUNCGFIMGL-GOSISDBHSA-N 486.663 4.493 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)OCCCO2 9754172 TZJNGDYKENQSIC-HSZRJFAPSA-N 479.606 4.442 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1N1CCOCC1 9777507 GQMMSCHQOSVFBL-LJQANCHMSA-N 495.674 4.422 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2c(F)c(F)c(F)c(F)c2F)c1 10414058 LYEXJEXRHCYUJT-UHFFFAOYSA-N 470.419 4.388 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(C)c1 10446431 LBLWTOIKYOBUQX-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCCCN2CCCC2)cc1 10450181 LYBVHOVKUGZIRW-UHFFFAOYSA-N 484.449 4.175 0 40 JIAB CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693044 IOCQYTDBBDVVGE-UHFFFAOYSA-N 455.407 4.194 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cc2c(cc1Br)OCO2 10947022 KRCNEUCVRMGDAW-GOSISDBHSA-N 461.337 4.061 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H]3CCCC[C@@H]3C)c12 11696218 AKJXTRFDYHQFRR-LESCRADOSA-N 472.636 4.136 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)sc(C)c1C 12017522 QAFGMPZFOYDIMG-QYZOEREBSA-N 486.933 4.449 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NC[C@H]3CCCO3)c3ccc(OC)cc3)n2)cc1 12176636 JIRXCQHFECQSAH-RTWAWAEBSA-N 468.579 4.008 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 12377364 CUOKSZOLTLQMCW-IYZJKTGWSA-N 474.310 4.288 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n3nc(-c4ccccc4)nc3c3c4c(sc32)CCCC4)cc1 12390272 AKEHRPRYLKOWKK-UHFFFAOYSA-N 485.569 4.299 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 12551214 HCIOTRVSZCUOLM-MRXNPFEDSA-N 475.014 4.267 0 40 JIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 12575646 KXJVZFLWCMLQKV-UHFFFAOYSA-N 476.768 4.086 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1c(C(C)C)n(C)n(-c2ccccc2)c1=O 12584660 PWVLLSKCGZTCRW-UHFFFAOYSA-N 494.411 4.261 0 40 JIAB O=C(NCCc1ccccc1)C(=Cc1ccccc1OC(F)F)C(=O)NCCc1ccccc1 12622869 LOCQNGTVRRMARH-UHFFFAOYSA-N 464.512 4.389 0 40 JIAB Cc1ccc2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)sc2c1 12763812 ICZKVNFOCJFEQU-GFCCVEGCSA-N 486.438 4.221 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1ccccc1Br 12821537 QSZZXEOELPAKFI-HJUDDPQBSA-N 477.424 4.339 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cs1 12984034 QRXBVUXBAACFAC-UHFFFAOYSA-N 473.595 4.164 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)C1CC1 13031798 DDDXHQQNINJOEH-JOCHJYFZSA-N 453.974 4.122 0 40 JIAB Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504754 SDHDMIBMEKWKMR-VWLOTQADSA-N 460.532 4.220 0 40 JIAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1cccs1 13678819 BMRFGVCKKUOUKW-UHFFFAOYSA-N 471.604 4.354 0 40 JIAB CC[C@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(C)cc1)S(C)(=O)=O 13713516 NCJCZRJKJCLFQX-HXUWFJFHSA-N 473.035 4.382 0 40 JIAB O=c1n(Cc2ccc(Br)cc2)c2sc3c(c2c2nc(-c4ccncc4)nn12)CCC3 13732414 ZCDODACKBDKYKI-UHFFFAOYSA-N 478.375 4.467 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 14413077 LXNXETKVBZYYQA-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)c(O)n2)cc1 16777501 DJLLFYJDDAFKGO-UHFFFAOYSA-N 452.536 4.059 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccc(F)cc4)c3c2=O)cc1 16845273 GOJRRFQTXFNENO-UHFFFAOYSA-N 474.467 4.325 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1 16912951 LUCAQVFJKHTRHG-UHFFFAOYSA-N 493.629 4.408 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(CCC(N)=O)n2CC(C)C)c2ccccc2)c1 17274368 HVNPJRNHMDAPIE-HSZRJFAPSA-N 465.623 4.441 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C(C)c4cc(C)ccc4N2[C@H]3C(=O)C(C)(C)C)cc1 18022754 CJMQYTKMFGVVKA-NAVOZUGXSA-N 458.558 4.399 0 40 JIAB Nc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(Nc2ccccc2)n1 19891080 VRLXBGWQMKWOLJ-UHFFFAOYSA-N 451.578 4.105 0 40 JIAB CCOC(=O)c1c(NC(=O)C[C@H](NC(=O)C(F)(F)F)c2ccccc2)sc2c1CCC2 19892336 NMIBLLGLIRFHFK-AWEZNQCLSA-N 454.470 4.162 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 20111132 FINOFKHFZKDMMN-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1ccccc1OCc1ccccc1 20458722 CATMXNHHKALETI-UHFFFAOYSA-N 466.559 4.311 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1F 21787826 QEBLWWCYOBYPKZ-GOSISDBHSA-N 462.930 4.272 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)c(F)c2F)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253806 XDYROUQMFIXOGI-UHFFFAOYSA-N 494.491 4.340 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)cc1Cl 22269431 UJJHPAGOHXSTPZ-NRFANRHFSA-N 458.967 4.267 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)c1cc(Cl)cc(Cl)c1 22273505 CBLSDGWEHJXTQX-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB C[C@H](c1nnc(SCC(=O)c2ccc3nc(O)oc3c2)n1-c1ccc(Cl)cc1)N(C)C 23956485 CIMRQMVEIZHHPW-GFCCVEGCSA-N 457.943 4.365 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(c2ccncc2)CC1 24774817 FESIPMQWNWVBOA-VAWYXSNFSA-N 479.584 4.364 0 40 JIAB CN1CCC(N(Cc2ccco2)S(=O)(=O)c2cc(Br)ccc2Br)CC1 24777158 DJVFBSVRLSVLKO-UHFFFAOYSA-N 492.233 4.090 0 40 JIAB CCOc1cc(Br)c(CC(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cc1OCC 25327101 YLDAOIBRQVSCHB-UHFFFAOYSA-N 489.410 4.341 0 40 JIAB Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)c1Cl 25561935 OTPCKUJLUDRFFN-UHFFFAOYSA-N 457.528 4.404 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1NS(=O)(=O)c1ccccc1 30854532 HCTZSWXIDRTSBH-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB CCOc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(Cl)cc3)N3CCOCC3)no2)cc1 32622812 TVJHXZXKDVJVSR-JOCHJYFZSA-N 455.942 4.197 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3F)[C@H]2C1 32640918 RJUUNVZABSEBHP-RDJZCZTQSA-N 473.364 4.002 0 40 JIAB O=C(NCCC(=O)N(CCO)Cc1cccc(OCc2ccccc2Cl)c1)c1ccsc1 32902640 HLIHXUPLIRVGSX-UHFFFAOYSA-N 472.994 4.122 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2cccc(OC)c2)c1 34718630 AQVFUVIDXNSKDV-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB O=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)Nc1ccc(F)cc1 35456517 DLYGXRJJUOVKCF-UHFFFAOYSA-N 486.522 4.386 0 40 JIAB COc1cc([C@H]2CC(c3ccc4c(c3)OCO4)=NN2c2ccc(C(=O)O)cc2)cc(OC)c1OC 40216566 SRMMERFERWTIJF-HXUWFJFHSA-N 476.485 4.495 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3[nH]ncc3c2=O)cc1 51316508 GMIVLNGUSXRRPM-UHFFFAOYSA-N 473.917 4.031 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21 67317929 ZYFKOAWOHHXBLP-UHFFFAOYSA-N 450.882 4.230 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2cccc(OC)c2)cc1 67689958 VOAVFNCPOODGSA-UHFFFAOYSA-N 495.582 4.032 0 40 JIAB CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1 69627369 NZEYQSDNYDOGST-UHFFFAOYSA-N 468.918 4.187 0 40 JIAB CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@@]32C)C1 97978899 FYYIHVSEGVWNCF-RMDUJBCISA-N 458.639 4.158 0 40 JIAB in-vitro Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 100399265 DAKLRVIWORURDB-MAODMQOUSA-N 480.948 4.287 0 40 JIAB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1 104359474 IWMBOBWZIXLKLY-CLISPCJESA-N 453.564 4.225 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 107647634 MELUJUDXCSLGKX-GOSISDBHSA-N 484.453 4.400 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 107729624 AEFGAYWIKUBTTN-SFHVURJKSA-N 464.035 4.137 0 40 JIAB CCCCCOc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 215692971 UHASNIMCJOYOFR-FCEWJHQRSA-N 450.626 4.015 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 222924942 RYERVSVTFGEUFN-UHFFFAOYSA-N 476.649 4.409 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 223120142 OJPYRVZCTUXHIC-QGZVFWFLSA-N 461.400 4.202 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223573777 WKNVAAWJLLVORE-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 223997487 DCAAHJFMDYYUNB-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 224226199 GNSHJBUNOFOBLJ-IBGZPJMESA-N 498.601 4.094 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4)c3)ccc21 225036623 VKSFNDLGDCEBMP-UHFFFAOYSA-N 473.963 4.307 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 225114335 GBNPAJOCKBCIOS-UHFFFAOYSA-N 475.014 4.005 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2ccc(Br)cc2)cc1 225189790 WFSXRYKCAMBVNQ-INIZCTEOSA-N 453.402 4.114 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1cnn2c(O)cc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12 257204964 AXBNTKYLXWTQMZ-CYBMUJFWSA-N 465.872 4.000 0 40 JIAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCC[C@@H]1c1ccnc(-c2ccccc2)n1 257325935 WVBXXWVMBPSJQC-HSZRJFAPSA-N 462.575 4.051 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(CC(=O)Nc4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257332555 XXVAZRYDWCFEMW-OPQSODGTSA-N 494.588 4.361 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 260795940 NFSVZYSSLYRTNN-QRWLVFNGSA-N 453.004 4.333 0 40 JIAB COc1cccc(N([C@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260917368 DBOAKXFQXRNVAJ-ZWKOTPCHSA-N 462.612 4.168 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1C 408581373 SPUVJOUPRISXBG-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@H](C)CCc1ccccc1 408584819 VNQAMXXLPQTHTH-OAQYLSRUSA-N 478.614 4.263 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1 408586215 ASMDHKFXLNYQIT-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccc(Cl)cc1 408617324 CONKYPMWQBBQKU-UHFFFAOYSA-N 485.005 4.485 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c3)CC2=O)cc1Cl 408649212 ZORMZNHUPWIZEE-TYQZJNGASA-N 492.959 4.309 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408663703 QGQZDQXKEWXVCC-BMHXQBNDSA-N 487.339 4.324 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]21 408673992 YDTCSSQEKZSRCF-RUHLTRSKSA-N 478.932 4.000 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(=O)N1CCC(C)CC1 408703153 NYFAKNOVCITIJI-UHFFFAOYSA-N 497.082 4.432 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409028353 MFJVIRCTBKRFLW-UHFFFAOYSA-N 460.596 4.047 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 409135446 QXIFAFZITJHXJD-LJQANCHMSA-N 495.601 4.058 0 40 JIAB CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409220901 HMTOCXPOUSPSTO-XNTDXEJSSA-N 468.678 4.441 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 409341214 AFTBLSFDAFJINR-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccc(C)cc1 409390724 VNHYWEVVQMYOHU-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB COc1cc(NC(=O)C[C@H](c2ccsc2)n2cccc2)ccc1N1CCCCS1(=O)=O 524735542 INDCKNOJWJNMLZ-HXUWFJFHSA-N 459.593 4.106 0 40 JIAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCn4ccnc4)c3)CC2)c1 585270289 BFKAHIZIZYWLHA-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3OC)CCO2)C1=O 643556596 NJZMDTUBQZERFP-GDLZYMKVSA-N 494.632 4.341 0 40 JIAB Cc1c(CCC(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)cnn1C 643558142 JWOFNDOVLBGVNB-UHFFFAOYSA-N 466.626 4.043 0 40 JIAB CC(C)N1CCC(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)CC1 643559518 NRKACVBGMMNZTQ-MHZLTWQESA-N 455.643 4.098 0 40 JIAB CCn1cc(C(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)c(C)n1 643559600 ZQEDGOGUSBHGCE-VWLOTQADSA-N 473.017 4.470 0 40 JIAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)CNC1=O 643564737 CLOSTOABADWXKT-GOSISDBHSA-N 456.533 4.497 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C3CC3)Cc3ccccc31)N2Cc1nccs1 643578385 UZFYUGCVMOMJLO-YADHBBJMSA-N 452.624 4.062 0 40 JIAB CCN1CCCCN(C(=O)CCc2cc(OC)no2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582968 WYRHMEHDFXGYRM-FQEVSTJZSA-N 471.598 4.194 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)sc2c1CCCC2 645430 BGUFKSGTDRGNKT-UHFFFAOYSA-N 471.604 4.093 0 40 JIAB Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4ccccc4Br)nnc12)OCO3 887100 ZOUZFAWAKDGIPQ-UHFFFAOYSA-N 471.336 4.413 0 40 JIAB CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 981119 RPTQWKLVSCJYQT-XQNSMLJCSA-N 474.586 4.046 0 40 JIAB O=C1N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 1019924 SWWUPASRDOMLLD-HOTGVXAUSA-N 476.179 4.368 0 40 JIAB Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2)n1 1420445 SUHCPVMYJDMDKW-UHFFFAOYSA-N 498.992 4.235 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1 2102560 UXESKHYWWLQBOS-IGKIAQTJSA-N 451.526 4.062 0 40 JIAB biogenic Cc1cc(I)c2c(c1)C(=O)C(CN1CCCCC1)(CN1CCCCC1)CO2 2300466 QOMGYFVUSOOMAM-UHFFFAOYSA-N 482.406 4.133 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2cccc(Br)c2)N1C[C@H]1CCCO1 2420337 RLIAFSPAXGIAEH-BEFAXECRSA-N 458.283 4.419 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 2421601 KTAILKMMKASGQV-PBWVOLNLSA-N 476.747 4.078 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Cl)cc1Cl 3328541 NNRJQEJJJZZHRY-CQSZACIVSA-N 488.371 4.464 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 3347370 LPGZUDBVQDHRIS-GOSISDBHSA-N 472.574 4.193 0 40 JIAB COc1ccc(/C=C2\N=C(S[C@@H]3CCOC3=O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 3365617 OMSZMCWBFFMQCB-XUDLPTGHSA-N 460.458 4.089 0 40 JIAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)Nc3nnc(C)s3)c3ccccc32)cc1 6549766 KYTPHZFDELSFMQ-UHFFFAOYSA-N 465.604 4.270 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1 8607203 FUGVFEACTBIXEP-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3cccs3)C2)c1 8684747 PFMJMKIGDGEERT-NRFANRHFSA-N 489.644 4.358 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 8721352 BUGUUHCXYVOIDK-GOSISDBHSA-N 487.585 4.498 0 40 JIAB CCc1ccc([C@@H](C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1 8829180 BJMRTYUUYBCDRP-SANMLTNESA-N 480.630 4.394 0 40 JIAB CCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)cc1OCC 8845421 UFCROLHEBVFGJK-RUZDIDTESA-N 465.550 4.470 0 40 JIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9130912 JTKAPFAOZOWRBX-AREMUKBSSA-N 466.557 4.392 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 9158078 PCYZJDJMGNFESO-GOTSBHOMSA-N 455.518 4.451 0 40 JIAB Cc1c(CC(=O)Nc2ccccc2C(N)=O)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9183809 QNIOVRTWYGMLQC-UHFFFAOYSA-N 460.530 4.409 0 40 JIAB COC(=O)c1cc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc(C(=O)OC)c1 9224695 JWARAMBKNPXFGB-UHFFFAOYSA-N 495.495 4.134 0 40 JIAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)ccc1Cl 9235777 XHQWSWSKTJDTLL-UHFFFAOYSA-N 451.306 4.314 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4cccc(F)c4)nnc23)cc1 9283534 IFDHZCRUVRZPCE-UHFFFAOYSA-N 473.533 4.271 0 40 JIAB O=C1NC(=S)N/C1=C/c1cc(Br)c(OCc2ccccc2F)c(Br)c1 9310324 ZXQMWMPFVTYTAE-VGOFMYFVSA-N 486.160 4.275 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccc(F)cc3)c2=O)OCCO4)cc1 9320040 SZEGUMPKLVRZTC-UHFFFAOYSA-N 487.531 4.149 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)CCCC2 9462688 SEMHBJWOPFAAIH-IIMAJNMQSA-N 481.596 4.433 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 9467147 ABMRZXIQEMRCPM-INIZCTEOSA-N 472.617 4.164 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 9514883 RRXHPAWXCNKYAF-FQEVSTJZSA-N 473.371 4.183 0 40 JIAB S=C(NC[C@@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=S)NC[C@@H]3CCCO3)cc2)cc1 9539604 MZLGWAHWBUHCKY-VXKWHMMOSA-N 486.663 4.410 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 9579191 NSJHPXXVFBAURM-MRXNPFEDSA-N 462.531 4.477 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)cc2N1 9672513 GUVYFPMLBUWUJZ-UHFFFAOYSA-N 474.517 4.303 0 40 JIAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2c(C)c(C)sc2n1 9788649 LAURNZLBGNRUMR-UHFFFAOYSA-N 485.056 4.251 0 40 JIAB CC(C)Oc1ccc(C(=O)N(c2ccc(Br)cc2)[C@H]2C=CS(=O)(=O)C2)cc1 9834081 BPZLIGAHWNDGAR-SFHVURJKSA-N 450.354 4.194 0 40 JIAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1)C(=O)Nc1cc(Cl)ccc1C 10433704 VALZTCYMZAITHS-GOSISDBHSA-N 492.022 4.382 0 40 JIAB COc1cc(CC(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc(OC)c1OC 10719220 UYCRXZUPSVSVCM-UHFFFAOYSA-N 457.548 4.209 0 40 JIAB Cc1ccc(-n2nnc3c(SCC(=O)Nc4ccc(Br)cc4)ncnc32)cc1 11758573 AQMYYJGCFFKYKI-UHFFFAOYSA-N 455.341 4.012 0 40 JIAB COc1ccc([C@@H](NS(=O)(=O)c2ccccc2)c2nccc3cc(OC)c(OC)cc23)cc1OC 12371245 PTMSDQBSAJFCPX-RUZDIDTESA-N 494.569 4.337 0 40 JIAB CC1(C)[C@@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1CCc1ccccc1F 12389461 DBAOWQYEPPDTCM-HSZRJFAPSA-N 488.519 4.193 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 12508411 FHFUSGBTZSBTMF-QGZVFWFLSA-N 482.558 4.067 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cccc(C(F)(F)F)c3)cc2)C1 12648714 WHAPVFKOWJPVDS-HZPDHXFCSA-N 483.508 4.412 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@@H](c1cccs1)c1c[nH]c2ccccc12 12690104 GBZZSTZJKDGCEJ-PGRDOPGGSA-N 468.648 4.324 0 40 JIAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)CC1)Nc1ccccc1Cl 12872531 SFWSBZPYFTYDHW-UHFFFAOYSA-N 487.387 4.364 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12903817 ADAYBZJQBYIKQA-UHFFFAOYSA-N 488.013 4.218 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 12921606 PHVANRXIJDPUIX-UHFFFAOYSA-N 465.623 4.238 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NCc1ccc2c(c1)OCO2 13120936 ZPYHEIINSHNOEQ-NSHDSACASA-N 462.325 4.025 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 13673881 QGWPNKSRBSWEGB-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CC(C)c1cc(C(=O)OCc2nc(N)nc(Nc3ccc(F)cc3)n2)c2cnn(C(C)C)c2n1 14236803 KWOVYQPFVFLQKL-UHFFFAOYSA-N 464.505 4.143 0 40 JIAB CCn1nnc2cc(C(=O)Nc3sc(-c4ccccc4)c(C)c3C(=O)N3CCOCC3)ccc21 14389600 XEHABNULUWRCSY-UHFFFAOYSA-N 475.574 4.213 0 40 JIAB O=C(Cc1cccs1)N[C@H]1CCN2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@@H]2C1 15709340 PBVXOHBDVMYDCP-JTSKRJEESA-N 461.543 4.199 0 40 JIAB biogenic,in-vitro COc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903006 XLGGBAHDRDQTIE-RXVVDRJESA-N 475.520 4.144 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3C)CC2=O)c1 16903399 SCGQUHJNIRLFDZ-IFMALSPDSA-N 471.557 4.314 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903533 WPAMNBVQNPYVAM-GHTZIAJQSA-N 475.520 4.144 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992861 ALKWWFHLGRTJPT-LJQANCHMSA-N 494.548 4.166 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CC(=O)c2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccccc1 19818561 HFXKIUXVAPUGDU-DQEYMECFSA-N 467.525 4.343 0 40 JIAB CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCC(C)CC4)CC3)C2=O)cc1 19890158 WWWSHAHFKKLOLS-VWLOTQADSA-N 483.653 4.109 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19941673 KTPLPMVJUMTBIJ-RUZDIDTESA-N 485.636 4.188 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1 20009430 VUNIOZKHELJONO-HXUWFJFHSA-N 493.412 4.208 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1 20011141 DKMMAMJPSLPGPF-IBGZPJMESA-N 487.021 4.459 0 40 JIAB NC(=O)N[C@@H](CC(=O)OCc1nnc(-c2ccccc2)o1)c1cccc(Oc2ccccc2)c1 21168232 LAXSWPBKJDEHGQ-NRFANRHFSA-N 458.474 4.372 0 40 JIAB Cc1ccc(CNC(=O)Cn2cc(-c3nc(-c4cccc(F)c4)no3)c(=O)c3ccc(C)nc32)cc1 21655116 BGQQXDXUSGTFBI-UHFFFAOYSA-N 483.503 4.186 0 40 JIAB CC[C@@H](c1nc2c3c(C)c(C)n(-c4cc(C)ccn4)c3ncn2n1)N1C(=O)c2ccccc2C1=O 21801633 OXBIAZNCVFGIOK-IBGZPJMESA-N 465.517 4.136 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(F)cc2)cc1OC 22364030 NNXFPHQBHHNNSA-QHCPKHFHSA-N 498.576 4.232 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22429010 GDCPRVSUIIZHFL-JOCHJYFZSA-N 468.575 4.167 0 40 JIAB O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(I)c1 22580042 JXRIDRLYADDZFZ-UHFFFAOYSA-N 468.250 4.344 0 40 JIAB Cc1sc2nc(-c3cccc(NC(=O)CN4CCN(Cc5ccccc5)CC4)c3)[nH]c(=O)c2c1C 22917701 PHYHPAAEIFJELZ-UHFFFAOYSA-N 487.629 4.025 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)N1CCc2ccccc2C1 26108864 XQLLSRWXRLKOKL-UHFFFAOYSA-N 467.418 4.120 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1Cl 26116109 IPNSSQSUZNMEBK-UHFFFAOYSA-N 455.001 4.497 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)c(Br)c1 32770698 YJKMDBYOVQPDHK-UHFFFAOYSA-N 456.333 4.118 0 40 JIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 32932273 JHBYQLVPGYOSPH-KRWDZBQOSA-N 477.878 4.350 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1C 33087717 JOBTXZIYFXWMKR-LJQANCHMSA-N 499.658 4.300 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3cccc(Cl)c3)nnc12 33255054 IJYOHKQAQMGMEG-UHFFFAOYSA-N 462.362 4.492 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4cc(OC)ccc4OC)CC3)ncn2)cc1 33311986 DZLIOZGWNSGDPG-UHFFFAOYSA-N 476.577 4.381 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1C 34889602 ACDHDMVXQCDEEC-UHFFFAOYSA-N 475.977 4.102 0 40 JIAB CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@H]2C(=O)O 35898158 PYIXJCZMRZLAOG-YDLSIGKMSA-N 468.575 4.428 0 40 JIAB CC1CCN(C(=O)Cn2cc(/C=C3\NC(=S)N(c4ccccc4)C3=O)c3ccccc32)CC1 39556693 PHYJKFZCNGEIOU-JCMHNJIXSA-N 458.587 4.162 0 40 JIAB CCN(CC(=O)N1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985439 OXVIWLAUNZMNSD-UHFFFAOYSA-N 469.434 4.485 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(CN3CCC(C)CC3)cs2)c1 40160152 DRQLTMAGFONNFR-UHFFFAOYSA-N 485.075 4.311 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 44901873 XNOSAWZXBKRVQQ-UHFFFAOYSA-N 488.587 4.073 0 40 JIAB Cc1nc(COc2ccccc2C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cs1 57270792 VJIYOQUYVCAMMP-UHFFFAOYSA-N 485.009 4.080 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)cc1 57425933 VMRXPIBDNCIBPN-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)cc1OC 58864985 UVSJVUBFPIKGDN-ZGOFBEGVSA-N 480.589 4.336 0 40 JIAB CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1)c1nc2ccccc2[nH]1 59893930 QSOKHTCXHQXLMB-HYBUGGRVSA-N 462.594 4.474 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCCC[C@@H]3C(=O)N3CCCC3)cc(-c3cccs3)nc21 69977471 WNDHPVMHTRKZBG-HXUWFJFHSA-N 451.596 4.358 0 40 JIAB O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 96115840 PHJYUYUNZSBNCV-MRXNPFEDSA-N 458.422 4.070 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116394 MDUIGXDVWYRFLK-INIZCTEOSA-N 462.454 4.280 0 40 JIAB biogenic COc1ccc2cc([C@@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)n(C)c2c1 96118043 ABTCMWAOIZTGJI-YWZLYKJASA-N 468.579 4.053 0 40 JIAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12 100824232 AFGWTDJJLINUPY-BBHZHJQOSA-N 485.578 4.415 0 40 JIAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)C3CCCCC3)cc1)n2C 100860505 DVITVQQYYVWGNQ-OCOZRVBESA-N 487.647 4.333 0 40 JIAB C[C@H](NC(=O)CCCCCCC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1)[C@H]1COc2ccccc2O1 101057647 JVKYCWVBOGIFCQ-CVFFRKHJSA-N 496.604 4.016 0 40 JIAB biogenic COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1Cl 107771473 MKBGXZASCYKVFR-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 137491324 AKSBUIYBTCXUBN-RJGXRXQPSA-N 476.916 4.173 0 40 JIAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCCCCC1 222704722 VLWUPRMZNTWFNJ-QGZVFWFLSA-N 490.647 4.235 0 40 JIAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 222738857 RWIJJMNJZPTPGV-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 223448592 XZFMFVXHNANCIV-GOSISDBHSA-N 483.790 4.043 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(OC)cc1)S(C)(=O)=O 223452510 WSHKTOREYVEQNK-SFHVURJKSA-N 492.648 4.022 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCc2ccc(Cl)cc2)cc1OC 223729109 UTOMODCAINPERB-PGMHBOJBSA-N 468.937 4.470 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccccc1C(C)C 223774731 YHRMEPVHGDORDA-UHFFFAOYSA-N 474.623 4.048 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(OCC)c(OCC)c1 223879877 SMANHUGEMXYSPY-LJQANCHMSA-N 458.574 4.499 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 224070024 MTMPKRLNLRKXOO-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224119733 HCNLHNXEIGPVMM-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccc(C(C)C)cc3)s2)c1 224125951 FKLUTTMYCANEQU-UHFFFAOYSA-N 458.609 4.133 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224206249 BLMFCPJJFBVGCS-CLOONOSVSA-N 464.587 4.391 0 40 JIAB O=C(Nc1ccc2c3c(cccc13)CC2)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 224354789 OEXAGWLLKLKHHT-UHFFFAOYSA-N 452.551 4.258 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 224730307 HNQXNAKYTPZKIL-GOSISDBHSA-N 461.400 4.388 0 40 JIAB COc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224759922 XAXFXRXFPIEGGM-UHFFFAOYSA-N 488.537 4.070 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225158486 CLRQWFVPUMCTOH-SJORKVTESA-N 462.974 4.068 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1 225229303 WHFZVEYQZORVIX-SFHVURJKSA-N 461.400 4.470 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1)Nc1ccccc1 225501391 YGVXVNPPJOLEHM-BJKOFHAPSA-N 457.559 4.136 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 225783938 FNILELUMAUYOFU-UHFFFAOYSA-N 488.606 4.008 0 40 JIAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225996671 IFGOSLGXSLWXFO-UHFFFAOYSA-N 487.054 4.414 0 40 JIAB CCOc1cc(-c2cc(-c3cc(Br)c(O)c(OCC)c3)nn2CCO)ccc1O 257286403 PLMPLUCZPJMNLO-UHFFFAOYSA-N 463.328 4.181 0 40 JIAB COc1ccc(-c2cnc(N(C)C)nc2[C@@H]2CCCCN2Cc2ccnc(N3CCCC3)n2)cc1 257330869 XQJDKCCLRKNNST-DEOSSOPVSA-N 473.625 4.336 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)n1 257338125 YVZJUKFRFCXCNP-IBGZPJMESA-N 453.546 4.316 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(SC)c2)C1 408586695 BLEDGVSGCBPQRI-CQSZACIVSA-N 455.001 4.110 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 408590748 HSZCYDTWKFNYBV-VIZOYTHASA-N 455.681 4.203 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C 408651675 NTWCXXAEZNJYOK-SGEJCHJDSA-N 488.971 4.250 0 40 JIAB O=C1N/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(Cl)cc1Cl 408961426 CCRULCHTNRZZMP-NSIKDUERSA-N 489.096 4.397 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409055480 CEGJMIGPFNHTLY-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccccc1Cl 409389319 HDZLJZHCJYOENF-UHFFFAOYSA-N 456.951 4.499 0 40 JIAB Cc1nccn1CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1 585271866 DUMVPMVJARMFKP-AREMUKBSSA-N 453.558 4.206 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cn2ccc3ccccc32)Cc2cc(F)c(F)cc21 643581640 ZELQWFRKCPNQMD-UHFFFAOYSA-N 482.575 4.417 0 40 JIAB O=C(NCCCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583392 BUEUUIXFZDLBPJ-UHFFFAOYSA-N 488.636 4.189 0 40 JIAB COc1ccc(NC(=O)c2cc(I)ccc2Br)cc1OC 805594 FHOXKFPGIKWPTH-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 1267319 AXOZEAGMBGMUMX-UHFFFAOYSA-N 494.642 4.236 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1376391 ULYHRNWPMKDOFG-MHZLTWQESA-N 479.540 4.424 0 40 JIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1 1624357 APMKABRGHZKDQU-BWKNWUBXSA-N 451.906 4.472 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)no1 2135420 RYFRTWVNLVJFFS-UHFFFAOYSA-N 472.592 4.208 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)c1 2445730 DAKPSJGQYDVUDQ-UHFFFAOYSA-N 487.422 4.421 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nncn2C)cc1 4111513 DJXSZPYCWABDJM-LJQANCHMSA-N 486.395 4.056 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccccc2)c1 6442712 UGHBKBRROVSRRG-UHFFFAOYSA-N 490.581 4.041 0 40 JIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCC(C(=O)N2CCCCCC2)CC1 8724241 OFDMXCGOTZPJKZ-UHFFFAOYSA-N 457.578 4.189 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c1 8727917 CJIFJNUAGNMFAA-UHFFFAOYSA-N 473.986 4.269 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)nnc1-c1cccnc1 8775897 WJTPIGFQTJWZSU-KRWDZBQOSA-N 473.558 4.336 0 40 JIAB O=C(N[C@H](c1ccccc1)c1ccncc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9139989 KBJDXDNHQFBKAB-AREMUKBSSA-N 469.566 4.352 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 9252363 OYGWRMCEVQFRGP-UHFFFAOYSA-N 478.570 4.357 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 9356950 CYROIUYWWMPAAX-JOCHJYFZSA-N 466.925 4.392 0 40 JIAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 9609763 CIMAHCGKZNVZLY-DNVCBOLYSA-N 470.620 4.052 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 9619318 XSNIGAQYNRPNCI-INIZCTEOSA-N 450.593 4.079 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nc(-c2cccs2)n[nH]1 9798548 LDMDRINNHIYHRI-UHFFFAOYSA-N 489.932 4.395 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)n(-c2ccccc2)n1 9964007 GAULRCLULMJMBA-UHFFFAOYSA-N 460.490 4.160 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(C)c(C)c2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973929 ISPSLSYUBPRVRT-BJKOFHAPSA-N 489.524 4.395 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)o3)cc2C1 9989895 BYSUVTFGMHTNPD-CYBMUJFWSA-N 456.593 4.462 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc(C)n1C1CC1)CC2 10028461 UJRRPNSYRDIIDU-XMMPIXPASA-N 464.591 4.205 0 40 JIAB CCOCCCn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2ccccc2c1=O 10785990 LXPFZYJRFCLMJX-IBGZPJMESA-N 453.608 4.053 0 40 JIAB Cc1ccccc1OCCN(C)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 11077920 LCMQHIJTNMJZPH-UHFFFAOYSA-N 459.384 4.147 0 40 JIAB CCc1ccc2c(COC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1 11440475 KQUXWYNDMVQTKO-UHFFFAOYSA-N 452.551 4.057 0 40 JIAB Cc1cc(C)n2nc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)nc2n1 12542057 WAWOKBAQBVYYRI-SFHVURJKSA-N 466.954 4.458 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)sc3C)c2)cc1 12630567 FYVIXNNCFOAMFF-UHFFFAOYSA-N 466.606 4.284 0 40 JIAB Cc1ccc([C@@H](NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c2cccs2)cc1 12637593 UZKNQHHRULGQKX-HSZRJFAPSA-N 487.672 4.234 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)s4)cc3C2=O)cc1 13063173 AZOMEMSUIBJFSK-UHFFFAOYSA-N 482.901 4.200 0 40 JIAB O=C([C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1ccccc1)N1CCCC1 13165323 RPSBYMXAUOQXIZ-QFIPXVFZSA-N 485.631 4.458 0 40 JIAB CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507296 VACAFIUBKKGNTQ-SANMLTNESA-N 488.588 4.361 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)o2)sc2c1CCCCCC2 13557356 LCIQZEVAYOPIPT-UHFFFAOYSA-N 458.565 4.370 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 13669936 QNEDTIOQDRNICC-UHFFFAOYSA-N 471.376 4.234 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 13674477 DZQMCUBXNLLAOV-KRWDZBQOSA-N 468.531 4.059 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)c(Cl)c3)C2)cc1 13679891 OEFMRGVDDTXWBQ-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCC(=O)c2ccc(I)cc2)c1 14202047 LXRRBVTXRBKLMY-ZDUSSCGKSA-N 467.303 4.149 0 40 JIAB Cc1sc2nc(CN3CCCC3)nc(N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1C 14235015 AMYKJHCTGMNHAR-UHFFFAOYSA-N 493.633 4.488 0 40 JIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccccc1I 14270333 CZHNOPGUAAFLPV-UHFFFAOYSA-N 467.115 4.430 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)CC1 14271672 AKOCGZBWUUBXFK-AWNIVKPZSA-N 450.608 4.005 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 14400655 ARAMQCLDKOPSJG-UHFFFAOYSA-N 459.612 4.018 0 40 JIAB C[C@@H](OC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2n1C(F)F 15612610 AROANSMLWWKLHZ-CABCVRRESA-N 481.496 4.276 0 40 JIAB CCc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 15838095 DVEKPNOSGLZTST-QHCPKHFHSA-N 466.965 4.276 0 40 JIAB COc1ccc(OC)c(C(=O)[C@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 15996362 XNTOPXWHZWCKPS-BKKFENPESA-N 486.568 4.230 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)C(C)C)cc1 16050463 SATYFMUQVVZYRH-VWLOTQADSA-N 473.573 4.061 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1C(F)(F)F 16188282 BOTWTKWIZNJPBR-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cc(C)ccc4n3)[C@H](c3ccc(C)cc3)C2)cc1 16689487 NYFGLFYCTJMVMD-QHCPKHFHSA-N 499.596 4.185 0 40 JIAB CCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16741652 ZROYOZCACPAHDT-VWLOTQADSA-N 476.573 4.076 0 40 JIAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)c1 17243668 BJYJNDRZITWXMG-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCCN5CCOCC5)ncnc4c23)CO1 20392975 YMWMAYPVXVXKRQ-UHFFFAOYSA-N 479.606 4.485 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 20452134 BZIJEAMCNNUHHE-RUZDIDTESA-N 472.651 4.449 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4ccc(OC)cc4OC)ccc32)c1-c1ccc(OC)cc1 20744957 AROQIRJXEFOCGD-UHFFFAOYSA-N 456.502 4.289 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nc(-c2ccc(CC)cc2)n[nH]1 21178942 SIWIBQIIAAVBFH-UHFFFAOYSA-N 451.596 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)c3ccco3)CC2)cc1 21578418 DAJBXKYQZPOFJU-UHFFFAOYSA-N 459.955 4.005 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(CCc2ccc(OC(F)F)cc2)C1=O)c1cc2ccccc2o1 22080658 XDXZIMQIKDOXEA-MQNRADLISA-N 485.487 4.155 0 40 JIAB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)N[C@H](c2ccccc2)c2nccn2C)c1C 22202403 FXJFCTSIPAHCMP-HXUWFJFHSA-N 482.606 4.146 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 22431512 UUHYRNJBMVUQKR-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COc1ccc(NC(=O)c2c(N)c(C(=O)c3ccc(OC)c(OC)c3)n3ccccc23)c(OC)c1 22760427 TUUKWFXVJZQZGK-UHFFFAOYSA-N 475.501 4.039 0 40 JIAB O=C(OCc1noc(-c2ccsc2)n1)c1cccc(C(=O)OCc2noc(-c3ccsc3)n2)n1 22894079 JGLPJMJPTGGITJ-UHFFFAOYSA-N 495.498 4.019 0 40 JIAB COc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)cc1OC 22915425 FFUWPSLLHNYGFE-UHFFFAOYSA-N 494.592 4.126 0 40 JIAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(Cl)s3)nc12 22998657 MPHKSZMZTNDGJT-UHFFFAOYSA-N 468.000 4.007 0 40 JIAB CCCCCc1ccc(C(=O)CCC(=O)OCC2=C(C(=O)OCC)[C@H](c3ccco3)NC(=O)N2)cc1 24013761 VNLJTBCSNXBVID-VWLOTQADSA-N 496.560 4.390 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 25536124 PJWRTHOEAGAAJI-WHSLLNHNSA-N 480.989 4.254 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1C(=O)N1CCCCCC1 26119853 FKNUQBZFRPDLJW-UHFFFAOYSA-N 464.678 4.495 0 40 JIAB C[C@@H](NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1 32753371 YJGUGNNINCANJJ-GOSISDBHSA-N 455.580 4.287 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCCC2)n1C 33366287 BCYVWCRGVOADMC-LBPRGKRZSA-N 470.426 4.154 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(OC)cc4OC)cc3)cn2)cc1 49422170 OXLCOHMVPPMOKG-UHFFFAOYSA-N 486.528 4.462 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 57427019 JDRCESLDUVDWCR-UHFFFAOYSA-N 461.587 4.399 0 40 JIAB C[C@H](Oc1cccc(F)c1)C(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1 57775512 PSLRXCQHVIDKRT-ZDUSSCGKSA-N 459.403 4.033 0 40 JIAB O=C1c2ccccc2C(=O)N1CN(C(=O)Cc1ccccc1)c1ccc(I)cc1 59502315 JLAHYHQJCMJZBG-UHFFFAOYSA-N 496.304 4.121 0 40 JIAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291054 FRZSEZNEMXYYFZ-UHFFFAOYSA-N 459.527 4.213 0 40 JIAB CC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 71328669 AJWDHHHLQLQJLX-NRFANRHFSA-N 451.475 4.360 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4c3)CC2)ccc1Br 89587498 RMRNRENCZVUFQP-UHFFFAOYSA-N 473.392 4.057 0 40 JIAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 89633468 TYPSBKOIQVLVCJ-DEOSSOPVSA-N 484.021 4.335 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 89646973 JPKVTBKSBVQZBI-UHFFFAOYSA-N 450.626 4.268 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1 103233919 WBROSPOPDMKVCX-XSYNCLLFSA-N 455.418 4.046 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(C)cc2)cc1 223731240 TYZGCGVUKLNONU-UHFFFAOYSA-N 484.643 4.416 0 40 JIAB COCc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 223740785 LFLFLRBXDNCKRG-UHFFFAOYSA-N 474.966 4.329 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223741403 HRFMRUYHKNVBKK-SFHVURJKSA-N 479.042 4.233 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 223912927 WFUBELVNCOOPKO-OAHLLOKOSA-N 467.393 4.497 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1ccc(OC)cc1 224604488 GUGNHMXYVZJAHA-UHFFFAOYSA-N 493.512 4.498 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C 225231986 GIBRMCJDLLXNLO-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225329882 ARJFRXBLMBWYEZ-OXQOHEQNSA-N 453.004 4.387 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506443 RCDQPJVMGLLFEZ-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(OC)cc1 225619722 SSCHRYIYEPJESN-DEOSSOPVSA-N 466.965 4.114 0 40 JIAB Cc1cccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c1 225645060 DOHAURCTBZIKIC-MZBJOSPHSA-N 489.645 4.372 0 40 JIAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c1 225645088 DOHAURCTBZIKIC-BYXVTNLJSA-N 489.645 4.372 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCSC1CCCC1)S(=O)(=O)c1ccc(C)cc1 225802611 HONIPCNHALADAZ-UHFFFAOYSA-N 476.664 4.299 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(OC)cc2nc1O)C[C@H]1CCCO1 253500395 JMIVVHXXIZMIFS-GGAORHGYSA-N 482.629 4.459 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc(NC(C)=O)nc4C)C3)o2)cc1 257219784 DICLHDRLMJXRPP-KRWDZBQOSA-N 454.552 4.017 0 40 JIAB O=C(CC1CCN(Cc2cccc(Oc3ncccn3)c2)CC1)Nc1ccc2nccnc2c1 257316388 VFJRQSSFYHNPLH-UHFFFAOYSA-N 454.534 4.453 0 40 JIAB Cc1nc2cc(NC(=O)CN3CCC[C@]4(CC3)CN(c3ccc(Cl)cc3)C(=O)O4)ccc2n1C 257344047 ZVNRKAXECYRRDL-VWLOTQADSA-N 481.984 4.355 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260772544 ZDKNBUPTOLUFAS-MOPGFXCFSA-N 483.030 4.478 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 260843301 QAOYSDICRNHBMP-NIYFSFCBSA-N 494.613 4.400 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC 408546887 HBWNRCLOAVVRID-UHFFFAOYSA-N 482.602 4.402 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1NC(=O)c1ccccc1F 408561625 UGMBJZJETTVBSA-UHFFFAOYSA-N 474.510 4.295 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1 408595164 UCFVDYZHZYPOKF-UHFFFAOYSA-N 470.513 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)Cc2ccccc2F)cc1 408608117 KMLPPUBUNUJNTL-OAQYLSRUSA-N 468.594 4.463 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)cc3C)C2)cc1Cl 408620966 KOFCUKVSXMBGMQ-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB COC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 408627917 RMAVMOPSYQJFCK-UHFFFAOYSA-N 484.599 4.409 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408668989 VHPYRCJXLCWQTK-UHFFFAOYSA-N 482.533 4.137 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc2OC)cc1 409116167 OONXTCWHVOXIJB-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(Cl)cc1 409190562 SGUKDCMNBDNCCM-OVCLIPMQSA-N 451.704 4.213 0 40 JIAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1Br 409247416 HEHNYWLSYVYJAF-RQZCQDPDSA-N 493.741 4.056 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC(=O)N1CCCC1 409359456 OHAFQVUIGLMPSO-HAHDFKILSA-N 494.569 4.006 0 40 JIAB Cc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccs2)C[C@H]3c2ccccc2)cc1 585106713 GKTRVCXVBITCBD-IGKIAQTJSA-N 460.599 4.023 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(c6ncnc7c6cnn7C)CC5)(C4)C2)C3)cc1C 643628951 DDRABOLSVFLMEN-RGHCOQMCSA-N 484.648 4.167 0 40 JIAB O=C(NC[C@H]1CCN(c2ccc(F)c(F)c2)C1)c1cnnn1-c1cc(Cl)ccc1Cl 1597942443 JPVGXRSRBPWYRV-GFCCVEGCSA-N 452.292 4.109 0 40 JIAB Cc1[nH]c2ccc(CNC(=O)CN3CC[C@H]4[C@@H]3CCCC(=O)N4Cc3ccc(F)cc3)cc2c1C 2037843735 GUIZFYHWGHNPFF-UIOOFZCWSA-N 476.596 4.196 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CCC[C@H]2Cc2c(C(=O)O)sc3ccccc23)cc1 2037873639 ZHBXGEFDKJICGA-SFHVURJKSA-N 451.548 4.204 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 923325 GCTPVUHXEJHAQJ-QHCPKHFHSA-N 468.619 4.386 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 2094345 VWBDAIDVIJWGOX-QKDODKLFSA-N 479.580 4.171 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 2189293 UCHCMICGJAOFFD-SJJVXOANSA-N 498.604 4.269 0 40 JIAB COc1cc(-c2noc(CCC(=O)Nc3ccccc3C(F)(F)F)n2)cc(OC)c1OC 2328633 CFGFDUPHJQNATP-UHFFFAOYSA-N 451.401 4.353 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1 2453853 LFAJZTJGNMMKOK-UHFFFAOYSA-N 462.531 4.412 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1 2691686 ALGGRCFFLOUFEM-UHFFFAOYSA-N 498.507 4.150 0 40 JIAB Cc1c(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 3315305 MXBDFMSHEXUEIA-UHFFFAOYSA-N 457.486 4.072 0 40 JIAB O=C(COC(=O)Cc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3427986 XJQTXJXFVKKIPA-UHFFFAOYSA-N 472.463 4.420 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)cc2c1 6300478 QLXAPZKXNVSPLS-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)[C@H]2C(=O)N3)cc1 8296552 BBKXYGDSZVUVOQ-FPOVZHCZSA-N 463.584 4.102 0 40 JIAB biogenic,in-vitro CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 8425963 IVDCDZXEYCBTRW-MYYYXRDXSA-N 499.592 4.490 0 40 JIAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccc(F)cc1Cl 8720526 CHOOFRYDTHQTLM-CYBMUJFWSA-N 457.980 4.168 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 8832557 YRZUHCNHHQOXFZ-OAHLLOKOSA-N 450.366 4.458 0 40 JIAB COc1ccc(CCNC(=O)Cc2csc(SCc3cc(OC)cc(OC)c3)n2)cc1 8853682 LBPIYWNOOPOYNJ-UHFFFAOYSA-N 458.605 4.363 0 40 JIAB Cc1nc(SCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 8860781 JWCRZFHLNMJERZ-QGZVFWFLSA-N 467.682 4.057 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccc(C)cc2)CC1 9062595 GGAZJRFEAAJMRX-UHFFFAOYSA-N 485.650 4.029 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1C 9110947 IHDFCAOSZCMALA-UHFFFAOYSA-N 484.387 4.410 0 40 JIAB CC(C)Cn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n1 9142400 MJEIFXKAMOBNIY-VQHVLOKHSA-N 465.366 4.422 0 40 JIAB C[C@H](Sc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C(=O)NC(=O)NC1CCCCC1 9154022 LFFZWSUJOBZNIQ-NSHDSACASA-N 462.622 4.352 0 40 JIAB CCN(C(=O)[C@H](C)Sc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@H]1CCS(=O)(=O)C1 9204733 XHGMWQWQANALEM-HKUYNNGSSA-N 484.643 4.427 0 40 JIAB NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)CC1 9289558 UVSMQJUOTMZUAA-NDEPHWFRSA-N 492.579 4.104 0 40 JIAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 9314977 LGNZKSHRGBLOBD-AFMDSPMNSA-N 461.587 4.175 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCc4ccccc4C3)n2)cc1 9412458 KMIRUFORMFEKQM-UHFFFAOYSA-N 453.589 4.075 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1CCc1ccccc1)NC1CCCC1 9413313 KPRSCCWPZJDAKY-UHFFFAOYSA-N 493.658 4.096 0 40 JIAB CCCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 9516757 KAHDDAMWGNHIIU-HNNXBMFYSA-N 490.676 4.103 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CSc1nnc(C2CC2)n1C 9584522 PVQCYSKKSLFVKP-UHFFFAOYSA-N 461.385 4.466 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N2CCCC2)cc1 9640603 ZGASIIUDYVVCLC-AREMUKBSSA-N 493.629 4.087 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3cc(C)ccc32)cc1 9752803 QNXSIHMCYIPMGE-SANMLTNESA-N 491.544 4.061 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)N2CCCC2)cc1 9862906 JOBCQTOLUNFFMW-AREMUKBSSA-N 455.562 4.055 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ncc(C)s3)c2)cc1Br 10556647 JANMKVOEJJZLTA-UHFFFAOYSA-N 482.381 4.276 0 40 JIAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693535 SBGRLHXPLVTYHP-UHFFFAOYSA-N 484.405 4.132 0 40 JIAB O=S(=O)(Nc1ccccn1)c1ccc(Nc2ncnc3ccc(Br)cc23)cc1 11990853 GWPWWDDADURGED-UHFFFAOYSA-N 456.325 4.332 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc2cccnc12 12766350 JXEIMFYLFCCIMC-UHFFFAOYSA-N 459.527 4.247 0 40 JIAB C[C@]12C(=O)N(CCCCCO)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 12872966 YWFYBHROXOHVSL-FNZWTVRRSA-N 465.981 4.015 0 40 JIAB biogenic Cc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1 12890850 MFPBWUZPNFNQIQ-UHFFFAOYSA-N 472.950 4.402 0 40 JIAB CCCCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13039245 GAFAAUUMSIAEMW-UHFFFAOYSA-N 498.649 4.045 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4OC)c3)nc2s1 13368279 BVLDAQXVMMZTSJ-UHFFFAOYSA-N 464.547 4.334 0 40 JIAB CCC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499653 WUPCPTLCOXYVHG-HSZRJFAPSA-N 466.630 4.362 0 40 JIAB Cc1cccc(C)c1NC(=O)NCC1CCN(c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 13565370 SKAUFTDHWVSFCJ-UHFFFAOYSA-N 470.639 4.126 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679484 MMVQUAKYSHKXLI-OAHLLOKOSA-N 471.406 4.491 0 40 JIAB Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)oc2ccccc12 13776210 IPTHXJKTXVAEFO-HIFRSBDPSA-N 486.615 4.097 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2ccccc2C(=O)NCc2ccccc2)c1 14021819 YQCGMIPJXFPRKI-XMMPIXPASA-N 474.557 4.376 0 40 JIAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@@H]2C 14671810 XKVKDLCNDQXMEE-MQNRADLISA-N 450.560 4.331 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 15695452 JDCONZFULCRXFB-INIZCTEOSA-N 494.997 4.016 0 40 JIAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)cc1OC 15783498 PEGWQMGGZOTHLD-HSZRJFAPSA-N 486.553 4.407 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2c1 19222110 BEUWBHVSHGYRTK-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 20024942 MASQGCSNORHVMC-OAHLLOKOSA-N 481.412 4.123 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20676107 GZDWPHQSNNCVMZ-VXKWHMMOSA-N 481.549 4.065 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl 20718933 HWWWGWBRSHKHCZ-PZJWPPBQSA-N 473.360 4.158 0 40 JIAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1 21214038 UJDSUJGCYXQPPZ-UHFFFAOYSA-N 480.571 4.195 0 40 JIAB COc1cccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccc(Cl)cc5)nnn4c3c2)c1 21867293 FVCPHIQTSCGJRV-UHFFFAOYSA-N 459.893 4.242 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 22275271 XRCBAIVRNVJAKO-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1cc(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)c(OC)cc1Cl 22930002 DAHOXGVEYFVENI-UHFFFAOYSA-N 459.999 4.328 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccco1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 24140301 DVPGCMLDVXFBHX-UHFFFAOYSA-N 491.539 4.257 0 40 JIAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613430 QHFDYSHHGKKJFM-UHFFFAOYSA-N 499.073 4.379 0 40 JIAB O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 25265172 CWDAXHRWHKKBAZ-SFHVURJKSA-N 476.547 4.041 0 40 JIAB NC1=Nc2nc3ccccc3n2[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1 25436813 FGYQUCMLMHNYDR-DEOSSOPVSA-N 473.496 4.092 0 40 JIAB O=C(c1cccc(COc2cccc(Br)c2)c1)N1CCN(Cc2ccccn2)CC1 28631885 VUYWXDLTZUALDL-UHFFFAOYSA-N 466.379 4.381 0 40 JIAB CC(C)c1ccc(CCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 30758582 GHQWRKKYHJQJJY-UHFFFAOYSA-N 452.551 4.484 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1 32640382 YKDWDVMNNBKSDQ-ROUUACIJSA-N 484.430 4.015 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640924 ATKROOQGNWAPKC-MOPGFXCFSA-N 497.411 4.066 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCN(C(=O)c4ccccc4O)CC3)c2c1C 32913372 IIQZIVLCOMTGGE-UHFFFAOYSA-N 479.650 4.208 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1F 33900200 JFEIHIRIEJQWNA-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 33937388 MTRVWGBLCDBVGB-ISKFKSNPSA-N 464.614 4.288 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)cc1Cl 34701985 OCFGMGQVOVFMDB-UFWORHAWSA-N 492.937 4.049 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nc1O 35378028 QAAHKZFKULSEBR-LBPRGKRZSA-N 457.943 4.365 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 36107364 MZVDIPKRHVIDGJ-URXFXBBRSA-N 482.989 4.490 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1cc(F)ccc1F 38653482 HBIDOBAFUPRWDV-UHFFFAOYSA-N 468.485 4.404 0 40 JIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(Cl)cc3)c(NCCCN3CCOCC3)o2)cc1 39843941 VTRITIUXCYCTTD-UHFFFAOYSA-N 475.998 4.270 0 40 JIAB O=c1[nH]c(N2CCN(c3ccccn3)CC2)nc2c(-c3ccc(Br)cc3)csc12 48990070 ZCCJTBCCAIPNCK-UHFFFAOYSA-N 468.380 4.136 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c(Cl)c1 57491837 KMVOVCYBZRWSLG-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB O=C(Cn1nc2ccccn2c1=O)Nc1ccc(Sc2ccc(Br)cc2)cc1 65621991 YWSDIIYFQCCBOY-UHFFFAOYSA-N 455.337 4.048 0 40 JIAB CSc1cccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301293 HMOYVXMFTGIOCY-UHFFFAOYSA-N 477.508 4.133 0 40 JIAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 89633460 FGMXLPJDDNRUAO-DEOSSOPVSA-N 484.021 4.335 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc(OC)c1OC 96115047 QTVVIOJUMPIOKO-SQJMNOBHSA-N 473.481 4.350 0 40 JIAB biogenic CCOc1ccc(CC(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1OCC 98212915 ZBTIGQNPKVVEKV-UHFFFAOYSA-N 466.557 4.341 0 40 JIAB O=C(N[C@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1 104150249 FXDKVKYFDUCLJH-BBEGDGIKSA-N 475.203 4.047 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c2ccccc12 222600706 WAPFYDCGUXQIGL-UHFFFAOYSA-N 480.517 4.222 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 222690802 ZWYZCZMYLYAFLL-QFIPXVFZSA-N 499.380 4.353 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 223047744 CKUWIRIEOQZYAE-GOSISDBHSA-N 467.791 4.343 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223277939 HSNRGKAHXCGTAV-NHCUHLMSSA-N 459.541 4.425 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223366714 OHDWWIPPOSJQTR-AHKZPQOWSA-N 458.558 4.131 0 40 JIAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O 223432598 CZSCDQSXBYZFSN-FGZHOGPDSA-N 474.623 4.439 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 223723057 WDWYWMMMWPVQKG-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 224247111 GYNZQHIMCCHDHI-GOSISDBHSA-N 486.565 4.224 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)s1 224477473 SKLVEYCAILHQFH-UHFFFAOYSA-N 462.622 4.364 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC 224672962 MKMRVXQDPGUQRV-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3C)ccc21 225095652 CYFYYYWOHXJMMK-UHFFFAOYSA-N 467.572 4.444 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2cccc(C)c2)cc1 225379946 UAUPIRUFVNWCTF-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)s1)c1ccccc1Cl 225850541 LPBVQQPCAPHCCC-UHFFFAOYSA-N 477.011 4.087 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225910911 MJUOWGUMTCDBAY-INIZCTEOSA-N 484.449 4.403 0 40 JIAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 226054607 FUVCDWSDDZNKSA-UHFFFAOYSA-N 483.428 4.326 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)c2ccc(Cn3cccn3)cc2)n1 257277298 NXHJSHGIBAQXQS-DEOSSOPVSA-N 496.571 4.288 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1 260749341 UVOQOFLMDQPSLX-AEFFLSMTSA-N 450.988 4.017 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1C(C)C 260941292 SIFXXTOCQMMONM-GOSISDBHSA-N 462.612 4.087 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 408543604 PFXUSEUSIFXQFV-CIAFOILYSA-N 478.526 4.076 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCC3)c(Cl)c2)cc1 408621353 LDULVABEIMAQDJ-UHFFFAOYSA-N 466.987 4.367 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408648819 KHYJJMGVHBEUDD-KFKAGJAMSA-N 468.937 4.152 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408674681 FIWLFYHKSIHJFO-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409059088 OWVBHVBNAFCFEI-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(F)cc1 409149210 ZCHNLKJYMQHHQO-REZTVBANSA-N 496.310 4.297 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409210636 GBFWCJFBQIMQAG-JHDSZEHQSA-N 498.557 4.091 0 40 JIAB O=C(CN1C(=O)S/C(=C2\C(=O)Nc3ccccc32)C1=O)Nc1ccc(Br)c(Cl)c1 409211406 NPFIQYIWDOFYPP-NXVVXOECSA-N 492.738 4.100 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1CC 409363807 VFOFLVYCPJKGRA-UHFFFAOYSA-N 495.649 4.025 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc(F)cc1F 409391351 NMIHNGQJJMAERE-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB COCCn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cccc21 524731559 BPMQNFRRLFFLGD-MHZLTWQESA-N 494.551 4.431 0 40 JIAB biogenic Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(-c2ccccc2)n(C2CC2)c1=O 585199709 ADVNPMPVPZIICM-UHFFFAOYSA-N 463.925 4.094 0 40 JIAB COc1ccc(CC(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)cc1C 643563911 ICXIPGVDYAIZCZ-UHFFFAOYSA-N 494.632 4.164 0 40 JIAB O=C(c1ccccc1Cn1cccn1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 1848355761 FUVKKPYBDSRAIM-NLFFAJNJSA-N 451.954 4.428 0 40 JIAB COc1cc(-c2nc(C)c(C(C)=O)n2O)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 639927 NJUQIYBIGXKDDR-UHFFFAOYSA-N 463.412 4.343 0 40 JIAB O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1nnc(-c2ccc(Cl)cc2Cl)s1 729310 FWBYVXFOILQWEW-LCYFTJDESA-N 460.302 4.091 0 40 JIAB O=C(Nc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1)N1CCN(c2ccccc2)CC1 827384 LHPDDBGADQDQLZ-UHFFFAOYSA-N 484.604 4.395 0 40 JIAB aggregator Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc5c(s4)CCCC5)nnc12)OCCO3 877454 HZXNRHDJYDLRHW-UHFFFAOYSA-N 467.576 4.028 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 884889 ZKQMHXVVWFXAQG-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB c1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 1328030 ZBNXYKLKXOYIEO-HHHXNRCGSA-N 467.621 4.309 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCC(O)(CS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 1390663 IXBURMXDDKSBNG-UHFFFAOYSA-N 496.334 4.453 0 40 JIAB COC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 1431504 LNRBBTUMZJRWHC-UHFFFAOYSA-N 453.358 4.027 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)c1OC 2178524 JMAKJOOKOWISIF-FCKOQQNDSA-N 486.618 4.397 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC 2377543 FRHBJFQSWJBTNF-MFCBUNOESA-N 496.588 4.042 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc(C)cc1 2715902 VMZTZRWRTRYCDM-UHFFFAOYSA-N 490.581 4.407 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(CC)cc3)cc2Cl)CC1 8831633 RCYUEENZSYACMQ-UHFFFAOYSA-N 459.015 4.088 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccc(Cl)cc1Cl 9011558 WZAKSPSROSNBIG-UHFFFAOYSA-N 473.268 4.178 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9125193 YTOKJMKVPUOPJG-UHFFFAOYSA-N 491.978 4.229 0 40 JIAB COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)c1ccc(Cl)cc1)n2C 9153817 GMSKIFGQELVYCO-UHFFFAOYSA-N 487.943 4.248 0 40 JIAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)CC)cc3C)ccc21 9167787 VSGSDSCXPMOWLD-UHFFFAOYSA-N 473.595 4.306 0 40 JIAB CC(C)CN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc21 9172816 DLYCXCRHHBVVOJ-UHFFFAOYSA-N 487.622 4.490 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9239142 URMBNZSSNDVVAF-VQTJNVASSA-N 473.986 4.299 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCC(C)C)c1 9288103 AUHXBSNMRFUJRL-NRFANRHFSA-N 451.523 4.075 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc21 9349000 GXSRBSVHEGBWCA-UHFFFAOYSA-N 494.598 4.215 0 40 JIAB CSc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9442478 MZYDLZYNPJKCJJ-UHFFFAOYSA-N 460.511 4.000 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 9442962 CVJURHXJSPDAHM-UNMCSNQZSA-N 465.575 4.010 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c(C)n1CC(F)(F)F 9464826 LONUGFCREWGNJY-SFHVURJKSA-N 466.485 4.283 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N(CC)Cc3ccccc3)c2)s1 9545220 UBRKSVMDRGUTCY-UHFFFAOYSA-N 492.648 4.122 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 9620525 NYVBTPJUYDHTKX-RCZVLFRGSA-N 463.534 4.020 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 9713807 YMCMYSNZQCLHRI-SFHVURJKSA-N 484.585 4.244 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 9724337 JGPBCUWQEBTLPO-UHFFFAOYSA-N 480.586 4.044 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(Cl)cccc2Cl)C1 9974768 MUFUTOOIKGVSBK-CQSZACIVSA-N 457.379 4.350 0 40 JIAB COc1ccc(C(=O)NCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1OC 10235883 UFPUCAHJHIYSDG-UHFFFAOYSA-N 473.982 4.103 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 10359165 WYPCTBUIGNZZMD-MRXNPFEDSA-N 473.035 4.300 0 40 JIAB COc1cc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(OC)cc1Cl 10434478 JIYJFUHHMBZFCN-LBPRGKRZSA-N 461.367 4.112 0 40 JIAB CCCCCn1c(-c2ccc(F)c(Br)c2)nc2c1c(=O)[nH]c(=O)n2CCCC 12531519 PSIOTAOQRJBERD-UHFFFAOYSA-N 451.340 4.445 0 40 JIAB CN(CCCC(=O)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)S(=O)(=O)c1ccc(F)cc1 12540850 RWQRPHSJEWERET-RUZDIDTESA-N 480.565 4.009 0 40 JIAB COC(=O)c1ccc(NC(=S)N2[C@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1 12644202 MLSPQZRRDLBOKZ-ZBRCTIQLSA-N 496.677 4.433 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1 12699269 BLQHUWPPXHVKFR-UHFFFAOYSA-N 488.588 4.382 0 40 JIAB Cc1sc2ncn(CC(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c(=O)c2c1-c1ccccc1 13164756 DVIMSOQMGHDVSL-HNNXBMFYSA-N 461.543 4.082 0 40 JIAB CCOc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 13504820 VQERFXNYZKMSTN-AREMUKBSSA-N 472.568 4.171 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506328 HQYXXEUAQCOZJD-QHCPKHFHSA-N 497.020 4.360 0 40 JIAB CCCCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1 13786378 YDMPBXQQKYUMHP-VHXPQNKSSA-N 457.621 4.270 0 40 JIAB Cc1ccc(CN2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(OCC(N)=O)cc2)cc1 16742616 CHIGEGOHVQMBGZ-XMMPIXPASA-N 488.927 4.364 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3OC)nn2[C@@H]1c1cccnc1 17243756 JIQYELYFKKNIPE-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 17992266 HUIYPMWXPZQSQU-ZLNRFVROSA-N 464.905 4.408 0 40 JIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1cccc(S(=O)(=O)N(C)C)c1 18155158 WYLDAOKRNGDYHD-UHFFFAOYSA-N 488.631 4.248 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499611 YILSZGMDDUOHDU-DEOSSOPVSA-N 477.657 4.008 0 40 JIAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 19823887 SWMNTLFTEFMVLQ-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1)S(=O)(=O)c1ccccc1 19937971 SOYRZQVUKBCOEU-UHFFFAOYSA-N 464.465 4.337 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C 19973207 UBMMIQVGEVTBQX-AREMUKBSSA-N 499.663 4.415 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(Cl)cc1 20007422 QDEVCJOJPOPXGI-XMSQKQJNSA-N 487.021 4.424 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1 22231139 MZQBOJPVEGKGCP-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 22232590 YNQXZROKYLJYLF-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB COc1cc(C(=O)Nc2ccccc2F)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253402 FLCYPHFVPZXYSY-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 22431487 DEKIJGSURHNAKX-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB COC(=O)C1CCN([C@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)CC1 22626345 MYYJSACGDAKHFU-OAHLLOKOSA-N 455.367 4.086 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851977 NOYTXWWGMLRNQD-QGZVFWFLSA-N 487.969 4.273 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1 23055061 SFFMBSLFKRNSSS-JOCHJYFZSA-N 482.558 4.288 0 40 JIAB Cc1cc(-c2cc(C(=O)N3CCN(CCOc4ccccc4)CC3)c3c(C)noc3n2)c(C)o1 24894991 XYCTYVKFLSXECJ-UHFFFAOYSA-N 460.534 4.245 0 40 JIAB COC(=O)CNC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 27528498 KRJKSHVAHRTFRC-QUGAMOGWSA-N 467.525 4.058 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1 30858332 XXCUKBOEZNUDFV-QHCPKHFHSA-N 487.419 4.429 0 40 JIAB CC1=C[C@@H](CNS(=O)(=O)c2ccc(C)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1 30881217 QIOFGSRCMYVPPZ-LSQMVHIFSA-N 469.651 4.229 0 40 JIAB biogenic,in-vitro CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 33937303 GGRPZQFCLBJSGP-PKTZIBPZSA-N 464.614 4.288 0 40 JIAB CCc1nc2nc(-c3ccc(NC(=O)[C@@H]4CC(=O)N(c5cccc(F)c5)C4)cc3)cn2nc1CC 35322792 FJHUPKMWXLYPEG-QGZVFWFLSA-N 472.524 4.047 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NC2CCCCC2)n1C 35393762 OTTTWWPSDMIVAA-IBGZPJMESA-N 464.035 4.137 0 40 JIAB O=C(Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O)Nc1ccc(Br)cc1 35425057 ORXICCBKDUWLSG-UHFFFAOYSA-N 490.317 4.238 0 40 JIAB CCOc1ccccc1C(=O)NCC(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 36806587 LOFSGHWZFOPDKU-UHFFFAOYSA-N 486.450 4.464 0 40 JIAB O=C(Cc1csc(-c2ccccc2)n1)OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 39983715 DBUYEDYQRCRHDM-UHFFFAOYSA-N 489.519 4.263 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399538 AEHQNJCSMGVDQB-AWEZNQCLSA-N 486.315 4.087 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccc(Br)cc1 67218145 PDIZTLNBIWXTFC-UHFFFAOYSA-N 490.766 4.269 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1F 67318563 BIOHOPYLPRJNEU-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 68787503 MSMXPZQDVDDBHF-UHFFFAOYSA-N 494.426 4.067 0 40 JIAB CCOc1ccc(CN2CC[C@]3(C2)c2ccccc2S(=O)(=O)N3Cc2csc(C)n2)cc1 96143210 VSBGTMIXCNQPHD-DEOSSOPVSA-N 469.632 4.156 0 40 JIAB COc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)NC2=S)cc1 100259849 CUQXCXSUABTBOP-ZSOIEALJSA-N 484.169 4.188 0 40 JIAB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12 100860072 UFDHGFTWQFLHRQ-NEIWKUDUSA-N 490.968 4.188 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2)c2sc(=O)[nH]c2S[C@@H]31 100902090 JVFCVUDVYQULRM-WWUUMWGSSA-N 478.570 4.253 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1 100971872 UCNBVVAYWYZUQQ-CHCAVSAOSA-N 480.636 4.484 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101343453 UGKUDNJFAPISPO-FLFXDLLNSA-N 470.356 4.041 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102650092 XAWZSMAJRRZWGM-ZNRKGROKSA-N 467.363 4.030 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)ccc1Br 139097190 UQHGSTAADZTOFH-KRWDZBQOSA-N 481.346 4.446 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222727067 JPPCZPWJKISOPN-SCLBCKFNSA-N 487.405 4.187 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223168071 XOSAMDUHACORQR-FQEVSTJZSA-N 454.539 4.096 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC[C@H]2CCCO2)cc1 223277814 PCSZFUHLARHTDV-VSGBNLITSA-N 486.612 4.173 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2cccc(C)c2)cc1 223543610 UBNLMTUKGNDHFE-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2ccccc2C(C)(C)C)CC1 223710098 ANJSMDYQNNSMCA-UHFFFAOYSA-N 472.651 4.030 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224803973 WHGZCGJDOLIXJX-BJKOFHAPSA-N 466.607 4.341 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2c(C)cccc2CC)S(C)(=O)=O)cc1 224844100 ZZTNNBBRDJOABM-UHFFFAOYSA-N 460.640 4.251 0 40 JIAB CCOc1ccc(N(CCCC(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 224974588 LCRSQYOZKZHOPQ-UHFFFAOYSA-N 459.612 4.261 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Cl)cc1 225471576 ZALCQYDWBWKDMA-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225716986 DZPZRJQUEHDFCN-QGZVFWFLSA-N 474.932 4.217 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4C)CC3)s2)cc1 225789180 QGZBMEBFMMRLMC-UHFFFAOYSA-N 470.620 4.002 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@@H](O)[C@@]4(CCCN4CCc4ccccc4)C3)n2)cc1 257273697 NHTHWGXRFPMYLV-LEAFIULHSA-N 490.673 4.201 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCn3cnc4ccccc43)n2)nc1 257313922 UURKQHOHUUGMDV-QHCPKHFHSA-N 454.534 4.141 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccccc2)cc1 260773230 ZUGHKMRSUSVLPI-LJQANCHMSA-N 468.575 4.167 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1C 408556055 BZWYJJRDSDNBKL-UHFFFAOYSA-N 499.402 4.335 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1C 408643986 CMCLSZQXSCRAKK-UHFFFAOYSA-N 482.396 4.028 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n31)c1ccccc1CC2 408757921 SFYSEVFPJHKGCU-MFCBUNOESA-N 494.572 4.056 0 40 JIAB Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1 408971466 OVFRBXGNBNBNRL-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)N1CCN(c2ccccc2)CC1 409206028 URQRWOPOUIQXJZ-CPNJWEJPSA-N 476.385 4.379 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C1=O 409249788 LLSNLEIGNSIPIB-HYARGMPZSA-N 487.512 4.135 0 40 JIAB Cc1nnnn1-c1cc(NC(=O)N[C@H](COc2ccccc2F)c2ccccc2)ccc1F 524371149 VRANDEYOVUUKAS-HXUWFJFHSA-N 450.449 4.191 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)c1)[C@@H]1Cc2ccccc2O1 588929422 PTIXCUKIVVGCIW-VWLOTQADSA-N 493.567 4.434 0 40 JIAB CCCOc1ccc(CN2CC(=O)NCCCCCOc3ccc(CCC(=O)O)cc3C2)cc1 643572519 GTKJWTFQBXFHHO-UHFFFAOYSA-N 468.594 4.174 0 40 JIAB CC(C)CCNC(=O)c1cccc2c1CN(Cc1ccccc1)CC(=O)NCCCCCO2 643573772 VWIGWAOFQFWWGV-UHFFFAOYSA-N 451.611 4.144 0 40 JIAB CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(=O)O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1535632375 SAIKAHAZYIMZNS-MSOLQXFVSA-N 480.561 4.483 0 40 JIAB Cc1cc(I)ccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 837576 QKCONRFKOJJXPI-GFCCVEGCSA-N 499.146 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cc(Cl)cc(Cl)c2)cc1 1078698 UWPHAQGFAHTTFR-UHFFFAOYSA-N 492.384 4.235 0 40 JIAB CCc1ccccc1NC(=O)CSCc1nc(O)c2nnn(Cc3ccccc3Cl)c2n1 1221420 FJLDFJRDJBHLAI-UHFFFAOYSA-N 468.970 4.063 0 40 JIAB CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)C1=O 1362330 INWZAZANNGRASU-QFIPXVFZSA-N 478.545 4.338 0 40 JIAB C[C@@](O)(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1388622 WIIKHIBPJPAOLR-MRXNPFEDSA-N 456.269 4.176 0 40 JIAB CCCOC(=O)c1ccc(CN2C(=O)C(Cl)=C(Nc3cccc(Br)c3)C2=O)cc1 1907212 NZJJAJIDJKAKAE-UHFFFAOYSA-N 477.742 4.447 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1 2102562 UXESKHYWWLQBOS-RPLLCQBOSA-N 451.526 4.062 0 40 JIAB biogenic Cn1cc(-c2cc(C(F)(F)F)nc(SCCNC(=O)c3cc(-c4cccs4)on3)n2)cn1 2809558 UEMFAXINNKYGQO-UHFFFAOYSA-N 480.497 4.135 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)c2)cc1 3238964 SKYUINGNUXLDQO-UHFFFAOYSA-N 478.448 4.009 0 40 JIAB COc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1 3286108 JWWJZOOPMCFRLZ-UHFFFAOYSA-N 496.563 4.009 0 40 JIAB CCOC(=O)c1[nH]c(COC(=O)/C=C/c2cccc(Br)c2)c(C(=O)OCC)c1C 3293941 OSZAKCKANDEDIN-MDZDMXLPSA-N 464.312 4.196 0 40 JIAB O=C(NCc1ccccc1)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 3410505 RFKYCSVKMDSVRJ-HSZRJFAPSA-N 467.978 4.027 0 40 JIAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1)N1C(=O)c2ccccc2C1=O 3525755 OOVICSBBZMBARY-INIZCTEOSA-N 460.511 4.004 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)ccc1O 3770241 HHNKSVNAYJTKGQ-ZSJKCPIUSA-N 484.552 4.172 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(C)cc3C)n(Cc3ccc(C)cc3)c(=O)c2n1 8619155 FVCCFYNXPSDMKJ-UHFFFAOYSA-N 461.591 4.317 0 40 JIAB COc1ccc(OC)c(-n2c(N)c(C(=O)NCc3ccccc3OC)c3nc4ccccc4nc32)c1 8871061 DEHLQKQLMWEXGZ-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 9217193 MMKNQQAKRSCCKG-HSZRJFAPSA-N 468.579 4.043 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(OC)ccc(OC)c3s2)cc1 9427561 MTPLZTKPXSEEFI-UHFFFAOYSA-N 477.608 4.377 0 40 JIAB Cc1ccc(Cl)cc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519260 QHWXDTLYGGRWNC-QGZVFWFLSA-N 477.996 4.279 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2c[nH]c3ccccc23)cc1 9540408 JFGSIRWRJPTQJL-DEOSSOPVSA-N 490.629 4.046 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O 9633166 IZQLQJGRQDVCDI-UHFFFAOYSA-N 472.769 4.203 0 40 JIAB COc1ccccc1C(=O)Nc1nc(-c2nnn(-c3ccccc3Br)c2C)ns1 9638996 GYHUIJMWOGFZGR-UHFFFAOYSA-N 471.340 4.118 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c1)OCO2 9662021 QMABNVNWAQBUBP-UHFFFAOYSA-N 486.933 4.349 0 40 JIAB COc1cc(NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c(OC)cc1Cl 9713002 YRPKHVALMXQVFJ-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB O=C(Oc1ccc(N(Cc2ccco2)C2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1 9892732 GKBXDWMAJJRJIE-UHFFFAOYSA-N 459.483 4.050 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)cc1 9908790 HSLBTJDKGUABFX-UHFFFAOYSA-N 485.978 4.446 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccccc3)C2)cc1 9973961 BTOKVEMFQKLHQK-DEOSSOPVSA-N 478.614 4.325 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 9974771 JIYKZKNQSHYKTJ-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CCCC(=O)Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2 10035047 BRKIVNDXUXPDPN-UHFFFAOYSA-N 451.260 4.032 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1 10037328 CBNDBTUZRJAYAO-UHFFFAOYSA-N 452.536 4.438 0 40 JIAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187241 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JIAB CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nc1O 64774596 BCOBOYOMTPIBJX-GFCCVEGCSA-N 473.505 4.236 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3C(C)C)Oc3ccccc32)cc1 64986310 JAPIZLQBJZRBIT-DEOSSOPVSA-N 466.559 4.414 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)c(C)c5)c(=O)n4ccn3n2)cc1 67290779 WWAHEAZXKRAUEA-UHFFFAOYSA-N 484.560 4.245 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1)c1cccs1 72315815 QYYYTSBRSJYZFZ-UHFFFAOYSA-N 495.626 4.378 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N=C1Nc1ccc(Cl)cc1 72401147 XHKHICABAFDGHM-GESOSKEOSA-N 450.973 4.231 0 40 JIAB CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2CCCOC)cc1 101050208 APCRILJTQLWZGV-VHXPQNKSSA-N 475.636 4.135 0 40 JIAB O=c1/c(=C\c2ccc(O)cc2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 166171042 CTDQRSHAWAQBOO-XSZPGNIMSA-N 454.526 4.163 0 40 JIAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1 214659220 LSNBNTJYESVGFX-DEDYPNTBSA-N 462.483 4.408 0 40 JIAB 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JIAB COc1ccc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O 257276078 NSGLEGGWJKKUIO-SANMLTNESA-N 489.012 4.107 0 40 JIAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1C 260836365 OPGFLBUMZVHJHB-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(Cc2ccccc2)CC1 408548747 UKOHVWIIXNBEDE-SANMLTNESA-N 461.587 4.012 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1 408605486 JBMOZSNBDXSSDG-RMKNXTFCSA-N 489.641 4.291 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cccc3C)C2)cc1Cl 408626694 VWRPQOHXWOVNPD-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)c(Cl)c3)C2)cc1 408635782 CADPHQBGEZYVJQ-MRXNPFEDSA-N 466.987 4.177 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408635889 JBISNWJVMPJNQW-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1C 408646241 ILHYLTPWJZMJJF-LQNXUBFPSA-N 464.949 4.394 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(OC)c4)CC3=O)cc2)cc1 408652608 GEPXEFWKRNQPFV-GOSISDBHSA-N 490.512 4.031 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)cc1Cl 408653711 AKYZLCBTAMNFEH-VHKYSDTDSA-N 468.937 4.370 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408664292 PVBWWAWOQYVHHW-UHFFFAOYSA-N 481.332 4.459 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)cc(OC)c3OC)S2)cc1 408785159 ZDFRFEGYLGKZNY-PSXSOWLISA-N 496.370 4.470 0 40 JIAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)c1 408785318 YKTGGPISAHVCFL-MKWGYRPRSA-N 495.604 4.191 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409136298 TVZURKPQISBIHP-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB COc1cc(OC)c(C[C@@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 409149890 UMPRGPQFKLZXJJ-KRWDZBQOSA-N 454.317 4.412 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409341577 FJVLISAYPPEKOA-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CCC[C@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559475 JTNDEBNENUBOPJ-SANMLTNESA-N 453.583 4.216 0 40 JIAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccc3c(c1)OCO3)C2 643559551 RGMOVSQOWMAOKS-AREMUKBSSA-N 450.535 4.021 0 40 JIAB Cc1cccc(-c2nnc3n2C[C@H](C(=O)N2C[C@H]4CC[C@H]2[C@H]2CN(Cc5ccccc5)C[C@@H]42)CC3)c1 656425211 ATPNXPKMRIGSQO-VKINHPFQSA-N 481.644 4.185 0 40 JIAB COc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc(OC)c(OC)cc4nc3Cl)C2)cc1 644925 RGRZFDXDGZRCBO-LJQANCHMSA-N 475.954 4.025 0 40 JIAB COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O 728161 WJXTWRIYGOCABD-SFHVURJKSA-N 467.360 4.399 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 913763 OMKIKEQPUFBGAU-UHFFFAOYSA-N 480.517 4.095 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 986155 IVMIDAYXEXKFOG-KRWDZBQOSA-N 474.604 4.208 0 40 JIAB O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1335862 MPOSGFLXXOESSR-LJQANCHMSA-N 469.925 4.166 0 40 JIAB Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccccc1 1360555 URPOFCCSKAJLEG-UHFFFAOYSA-N 453.546 4.391 0 40 JIAB Cc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1 2104482 VEINISVGCJHJON-FIPFOOKPSA-N 479.536 4.090 0 40 JIAB biogenic COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=O 2135172 YTMROUDMDPVDIQ-UKILVPOCSA-N 481.508 4.446 0 40 JIAB biogenic COC[C@H](C)n1c(C)cc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C 2644469 SQQWWYZSBHPOPQ-SFHVURJKSA-N 493.991 4.374 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccc(C)cc3c2=O)cc1 2693210 MSPWJQJERXPRDY-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)c[nH]c12 3398035 PPRUNZCVVVVTMW-UHFFFAOYSA-N 483.373 4.132 0 40 JIAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccccn2)ccc1Cl 6094719 ONTOZQYREYUHCR-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 6283219 XSYXMKVMYPWCEZ-UTKZUKDTSA-N 481.618 4.162 0 40 JIAB O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 8300271 WXXRZPVSXMZEIX-FUHWJXTLSA-N 474.504 4.342 0 40 JIAB biogenic,in-vitro COc1ccc(CCC(=O)NCc2ccc(CNC(=O)CCc3ccc(OC)cc3)cc2)cc1 8432222 LUQSWNGZLXRQAZ-UHFFFAOYSA-N 460.574 4.202 0 40 JIAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ncc(Br)cc1Br 8666275 HBXKLJKRPYFDQC-UHFFFAOYSA-N 469.162 4.123 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 8868722 QYNSJMFASBJCEG-UHFFFAOYSA-N 480.905 4.244 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2cc(C)ccc2C)c1 8995228 HPBVUAQQVIPLBC-UHFFFAOYSA-N 458.562 4.075 0 40 JIAB CC(C)Cn1c(SCC(=O)N2CCN(C(=O)C3CC3)CC2)nnc1-c1ccc(Cl)cc1Cl 9048349 MMABINWTJFTODN-UHFFFAOYSA-N 496.464 4.081 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12 9118294 OODPDXDOFLIKCO-UHFFFAOYSA-N 465.575 4.171 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cccc(C(C)=O)c1 9227444 XVTMFOOCSHPRIN-UHFFFAOYSA-N 480.586 4.078 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1Br 9237832 PAYXCYNTTUDBHC-OALUTQOASA-N 488.411 4.372 0 40 JIAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@H](c2ccc(Br)cc2)N(CCCO)C3=O)c1 9243129 MGHMWBUEZVWTKL-FQEVSTJZSA-N 456.340 4.089 0 40 JIAB CCOc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccc2Cl)cc1Cl 9282313 HHVXXCWCVZJXBO-UHFFFAOYSA-N 498.370 4.107 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)cc1 9346625 PJVXZRXVQGQRPG-OAHLLOKOSA-N 472.592 4.131 0 40 JIAB Cc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(Br)c1 9349340 OZPRMVIYTGLEIA-UHFFFAOYSA-N 457.777 4.448 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 9460331 PFFFTDKEFNFZLK-OLILMLBXSA-N 485.584 4.483 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3cccs3)nc3ccccc23)c1 9464778 HHIOMKZMAUBYGK-UHFFFAOYSA-N 484.628 4.339 0 40 JIAB COc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1S(=O)(=O)N(C)Cc1ccccc1 9514375 PVAPPNSHCNXYOB-GOSISDBHSA-N 450.560 4.107 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1CCC(=O)N1 9660056 VMNRQMZSYQMCOY-JYFHCDHNSA-N 455.558 4.291 0 40 JIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9666579 WRTDFYWKQPSIQC-JOCHJYFZSA-N 476.042 4.082 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)COc3ccc(F)cc3Cl)n2)cc1)S(C)(=O)=O 9670171 IFAMWLRGILWKKW-UHFFFAOYSA-N 469.947 4.016 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9912115 GJVARLGNEMSBKJ-UHFFFAOYSA-N 498.004 4.077 0 40 JIAB CC[C@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1Cc1ccccc1)N(C)C 9962712 KHSMIFCWRAUUGU-QGZVFWFLSA-N 480.663 4.418 0 40 JIAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10040419 UXJCVUIZCYDAIN-ODLFYWEKSA-N 457.438 4.296 0 40 JIAB O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccc(I)cc3)o2)c1 10118411 VJMPFHAGXNXQKO-SRZZPIQSSA-N 460.227 4.013 0 40 JIAB COc1ccccc1N1C(=S)N[C@@H](c2ccc(O)cc2)C(C(=O)Nc2cc(C)on2)=C1C 10355032 KAVAOXNXTDZYHD-NRFANRHFSA-N 450.520 4.046 0 40 JIAB COC(=O)C1CCN(C(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 10542025 VKMWIDDRWRHABN-UHFFFAOYSA-N 492.597 4.107 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@@H]1c1ccc(O)c(OC)c1 12557381 UGEDZVKYOMSSHA-GOSISDBHSA-N 463.353 4.046 0 40 JIAB Cc1cc(NS(=O)(=O)c2cc(Br)ccc2Br)ccc1N1CCCC1=O 12583542 RMGHMHNFMUGUHY-UHFFFAOYSA-N 488.201 4.448 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2)cc1C 12584430 YMAPYESPBHWPCO-HUUCEWRRSA-N 464.609 4.152 0 40 JIAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(NC(C)=O)cc3)n2)cc1 12654434 UVNGXAGQVLGVKZ-UHFFFAOYSA-N 484.578 4.227 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1 12768037 BXEJYXVZHDFCMA-GGAORHGYSA-N 458.002 4.056 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nc(-c2cccnc2)no1 12821014 RUIKSFPUAMSLJK-UHFFFAOYSA-N 498.587 4.445 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(C)cc1 12889184 NCPMCRIFFOPTDA-CJQNEGCDSA-N 479.646 4.191 0 40 JIAB biogenic COc1ccc(CN(C)C(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc1OC 12901055 VRWCEVUVKRKEBM-UHFFFAOYSA-N 478.368 4.267 0 40 JIAB NC(=O)[C@@H](c1ccccc1)N1CCN(c2nc(-c3cccs3)nc3sc4c(c23)CCC4)CC1 12997953 SRSCYIGANXKGAF-OAQYLSRUSA-N 475.643 4.257 0 40 JIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1 13023655 LZQRBGYBMLSZAL-QAPCUYQASA-N 473.526 4.129 0 40 JIAB O=C(CCSCc1cc2c(cc1Br)OCCO2)Nc1ccc2c(c1)OCCO2 13024063 IOTNYKNWNCEYCQ-UHFFFAOYSA-N 466.353 4.254 0 40 JIAB O=C1OC(c2ccccc2Br)=N/C1=C\c1cccc(I)c1 13305538 WDVSWHPTBGCVTL-ZROIWOOFSA-N 454.061 4.398 0 40 JIAB CC(=O)N1CCN(c2ccc(Nc3cc(C)nc4nc(-c5ccccc5)nn34)cc2Cl)CC1 13364922 UVYPZYYDBZDYOW-UHFFFAOYSA-N 461.957 4.165 0 40 JIAB CC(C)COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 13563616 ICIVDNVOXDDQQT-GGLGADRISA-N 460.611 4.422 0 40 JIAB CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712508 ZMPMZSKAENXSFL-FQEVSTJZSA-N 484.449 4.195 0 40 JIAB CCOc1cc(-c2nc(-c3cc4cc(OC)ccc4[nH]c3=O)no2)cc(OCC)c1OCC 13778638 JTQXZIQFISRYBK-UHFFFAOYSA-N 451.479 4.450 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 13858202 BMETUCXNCJYJMU-SNVBAGLBSA-N 479.755 4.043 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c(=O)c12 14094575 RHPJRZXJNNSCLA-LBPRGKRZSA-N 459.593 4.384 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)cc1 15978630 WDHMCEHEOJNWAS-QRVBRYPASA-N 472.607 4.100 0 40 JIAB Cc1cc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc(C)c1Cl 16269409 HSKMWGXJLXVYRL-UHFFFAOYSA-N 471.760 4.310 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccncc3)cs2)c1 16699276 MVXHMIZATPTJPS-UHFFFAOYSA-N 450.973 4.141 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1 16762306 NDVSGRWETJKGON-NRFANRHFSA-N 484.629 4.467 0 40 JIAB CCc1ccc(N2CN(Cc3ccccc3)CN3C2=NC(=O)C[C@H]3C(=O)Nc2ccc(C)cc2)cc1 19899418 YWBRZNFKMNKVQX-SANMLTNESA-N 481.600 4.390 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2ccc(Br)cc2)cc1 20023508 HGHWHGUIJCZIPK-MRXNPFEDSA-N 467.429 4.193 0 40 JIAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)ccc2s1 20024146 OLNQKWLILJYOBH-UHFFFAOYSA-N 474.604 4.336 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20489431 URNIKBLCQMXZDK-JOCHJYFZSA-N 456.539 4.297 0 40 JIAB COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)cc1OC 20859183 GFXDBVLRIGUDGT-UHFFFAOYSA-N 480.546 4.123 0 40 JIAB CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)NCc3ccc(F)cc3)N2C1=O 21644376 JOAJKYGAZYQYAH-FOIQADDNSA-N 452.555 4.268 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1C 21786361 JTLZTCNINOXHFZ-FQEVSTJZSA-N 458.967 4.441 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3Cl)cc(=O)n21 21797364 CFMYIUFBPPRWII-UHFFFAOYSA-N 483.981 4.264 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccccc2-c2nc(-c3cccnc3)no2)cc(OC)c1OC 22461839 WCLXJFSXOCZVRB-ZHACJKMWSA-N 458.474 4.476 0 40 JIAB Cc1ccc(-c2csc3nc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c(=O)c23)s1 22785672 LEHSWGNAPKWJHK-UHFFFAOYSA-N 480.615 4.068 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@@](=O)CC)sc2c1CCCC2 24941814 FFRJPPQCEOXRMD-ORCIVFGKSA-N 477.604 4.115 0 40 JIAB O=C(NCc1cccnc1N1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1 30310303 TVMTWFLGAONAOB-UHFFFAOYSA-N 457.456 4.006 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1c(F)cccc1Cl 32964214 LCOGYSWUQMXIPQ-UHFFFAOYSA-N 468.978 4.325 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 33048043 GDWDAYZAKJTZLU-QGZVFWFLSA-N 452.532 4.155 0 40 JIAB COc1cccc(-c2noc(-c3cc(N4CCC5(CC4)OCCO5)nc4ccccc34)n2)c1OC 33140386 DTNULZDTMXLRLP-UHFFFAOYSA-N 474.517 4.312 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCc2ncc(-c3ccccc3Cl)o2)CC1 36476326 PWVWGLDQYYMBCH-UHFFFAOYSA-N 480.996 4.327 0 40 JIAB Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccccc6F)CC5)n4ccn3n2)cc1C 38487178 IGXFPOMLIMQQQU-UHFFFAOYSA-N 497.578 4.081 0 40 JIAB COc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 38487442 YLWXHVLFLIVQJN-UHFFFAOYSA-N 492.022 4.173 0 40 JIAB Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 44900412 JUDRLMUKQGFPHL-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C)cc2)cc1OC 44946073 NMVNIMJQOHDLAU-SFHVURJKSA-N 486.565 4.224 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1ccc(F)cc1)c1nnnn1CS(=O)(=O)c1ccc(C)cc1 57613814 BWPABZCESRGGBI-DEOSSOPVSA-N 479.581 4.164 0 40 JIAB CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n(CC(=O)Nc2ccc(F)cc2)c1=O 64791283 PSPQOVKCXJZHJM-UHFFFAOYSA-N 458.493 4.036 0 40 JIAB COc1cccc([C@@H](CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)N(C)C)c1 69531641 FNHRCBJDDFQDPX-OAQYLSRUSA-N 488.510 4.118 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)c2cccc(-n3cc(Br)cn3)c2)C1 89457722 DUVDHKVQGFOFPN-QGZVFWFLSA-N 475.774 4.306 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 100570635 KYEDUPXJHYBACL-QFIPXVFZSA-N 466.896 4.462 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1C 103716933 NHPFFWUNMNWBSE-JOCHJYFZSA-N 455.558 4.268 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(OC)cc2)C(C)C)n1C 107754694 QHDXWXZESNKXKB-QFIPXVFZSA-N 481.622 4.244 0 40 JIAB CC(C)OCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881334 DRQPQRRTEAOZQZ-SFHVURJKSA-N 464.965 4.207 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 223047560 WPDQXBXGWPTNDI-INIZCTEOSA-N 477.399 4.169 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2ccc(C)cc21 224132147 DTZODNGIQDLQDB-JOCHJYFZSA-N 486.634 4.139 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224203090 VLIKVZHZKCTISS-QGZVFWFLSA-N 485.433 4.039 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 224506061 HBWIJQCEIQEFFI-XMMPIXPASA-N 466.559 4.045 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224692621 ZWBWGSFNEWFCFN-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 224785434 LZPASOTYDXDMGF-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 224938444 ZROYSWCPHOCWMS-CLOONOSVSA-N 464.587 4.224 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccccc1Cl 225047809 DPRMHBQENQRDFC-UHFFFAOYSA-N 497.082 4.115 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225607184 GRZYCIXZUGEMAF-MBSDFSHPSA-N 498.023 4.438 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 225764677 YJEXNTLEUZFXRM-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CC[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 226277074 IRDFYHRHEDFVMV-MOYMBFSLSA-N 455.510 4.062 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccco4)c4sc(=O)[nH]c4S[C@@H]23)cc1 247634122 CKDGPSZNZCCFFV-CPQKYZKSSA-N 464.568 4.016 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(Cc4ccccc4OCC(=O)O)CC[C@H]3O[C@@H]21 257245604 IQHAJEDUVVGKLG-PMTIONAUSA-N 467.562 4.298 0 40 JIAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1 257246027 ISCTWURDXQPXLG-UHFFFAOYSA-N 480.634 4.350 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3Cc3cc(C)c(O)c(C(=O)O)c3)O[C@H]21 257272932 NELFQAHAOIFPPC-FAKFISEUSA-N 453.535 4.299 0 40 JIAB Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1NCc1cccnc1 257278083 OASHYXXBWAACJG-UHFFFAOYSA-N 452.561 4.268 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)cc1Cl 408584487 QMTWLTNMXWWOKP-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408615952 UTHBAQCTVLRTCG-UHFFFAOYSA-N 471.623 4.231 0 40 JIAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3ccccc3OC)cc2)cc1 408644374 DZRYHEMLOHXSCI-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5C)C4)c3)C(=O)[C@H]2C1 408654724 GLIOKDZTOBDNNY-YYWHXJBOSA-N 492.959 4.453 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1 408657244 OOBLIYMGWYXYKZ-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 408677415 CPUNHZNPHNIHGB-UHFFFAOYSA-N 466.987 4.482 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc2c(c1)OCO2 409154467 BBOICKZDUFXXFJ-GIDUJCDVSA-N 451.287 4.397 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)ccc1C 409329168 DGIXIILLOTUVDA-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB O=C1CN(C(=O)c2ccc(CNC(=O)c3cc(F)ccc3-c3cccc(C(F)(F)F)c3)cc2)CCN1 501297792 KBNOUFXZLNZTFT-UHFFFAOYSA-N 499.464 4.014 0 40 JIAB COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524729230 KMRAVBZVERRGTM-GOSISDBHSA-N 473.447 4.016 0 40 JIAB biogenic CN1C(=O)C2(CCN(C(=O)c3ccccc3CN3CCCC3)CC2)C[C@H]1Cc1cccc(F)c1 585262149 PNTVDFIRINXMDR-XMMPIXPASA-N 463.597 4.117 0 40 JIAB O=C(O)c1cnc([C@@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)nc1CCc1ccc(F)cc1 585266041 NWPFKAPSHDPFGU-QFIPXVFZSA-N 487.528 4.154 0 40 JIAB Cc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1C 643581711 SWVGCDMGSYNYAV-VWLOTQADSA-N 471.686 4.123 0 40 JIAB Cc1cc(CN2CCCO[C@@H](CNC(=O)OC(C)(C)C)C2)c(C)cc1I 1124132785 BWMAUHIRVAKSDE-KRWDZBQOSA-N 474.383 4.024 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCCC2)C12CN(Cc1cn(C)c3ccccc13)C2 1549174386 BMDRTXJZMPJGQI-AREMUKBSSA-N 470.617 4.003 0 40 JIAB CCOc1cccc2c1O[C@@](C)(CCC(=O)O)[C@@H]1C[C@@H]3CN(C(=O)c4cccc(C)n4)CC[C@H]3O[C@@H]21 2037872794 UARSUMOBEFEDMY-OELVPOHBSA-N 494.588 4.413 0 40 JIAB CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F 632620 PEWDJIVDOBJZCY-UHFFFAOYSA-N 481.456 4.330 0 40 JIAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3n2)cc1 672131 OEJWXOOGTIOYPB-UHFFFAOYSA-N 456.472 4.346 0 40 JIAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C 914896 KKJPPHRDKAZMFI-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 1305759 GMVZYVYVKUGJON-YOEHRIQHSA-N 458.605 4.257 0 40 JIAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)c1 2108170 WQPXCHMOIGUJHS-NVQXNPDNSA-N 487.581 4.132 0 40 JIAB biogenic CCOC(=O)c1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC[C@H](C)C2 2212652 IBRGCPLKSGIWEZ-LBPRGKRZSA-N 492.619 4.202 0 40 JIAB COc1ccccc1CN1CN(S(=O)(=O)c2ccc(C)c(C)c2)c2nc3ccccc3nc21 2449243 VFQGZLHGWCUOKW-UHFFFAOYSA-N 460.559 4.428 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC(=O)NCc1ccccc1 2645719 ZRAYJPSVGARNHR-UHFFFAOYSA-N 478.961 4.157 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(Cl)s3)cc2)nc(C)n1 3353823 QZIRZKALNSFWFD-UHFFFAOYSA-N 478.983 4.211 0 40 JIAB COc1ccccc1-n1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1cc(C)ccc1C 3632660 ZCFOALCSPJNEJL-UHFFFAOYSA-N 491.573 4.147 0 40 JIAB COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc(OC)c1OC 3637128 OOGKWLIVYVSVJQ-NDENLUEZSA-N 495.944 4.305 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C(=O)NC3CCCC3)o2)cc1 8705646 ZIVRTSGIEDKUBV-UHFFFAOYSA-N 466.563 4.072 0 40 JIAB CCCCn1c(SCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)nnc1[C@@H](CC)N(C)C 8729070 RAIFDIFYYBSPSM-MRXNPFEDSA-N 490.630 4.459 0 40 JIAB COc1cc(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)ccc1NC(C)=O 8752761 YKOBDPRIJXRKBE-UHFFFAOYSA-N 490.585 4.327 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)Cc1c[nH]c2ccccc12 8884148 COABDMCGZUVMGH-UHFFFAOYSA-N 452.488 4.391 0 40 JIAB COc1cc([C@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)ccc1O 9123956 SDFUACCIJIHVQN-DEOSSOPVSA-N 456.502 4.254 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)c1 9200269 DPQPDXZTXYPBSG-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9205337 DWJBXHGLHLKUIM-RUZDIDTESA-N 452.530 4.002 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)o2)c1 9245393 RBKIELBOUCNLFK-UHFFFAOYSA-N 477.593 4.171 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCCc3nc4ccccc4c(=O)[nH]3)n2)cc1OC 9245531 RWLNERLHLSVRQU-UHFFFAOYSA-N 450.520 4.025 0 40 JIAB O=C(N[C@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9376415 GVMCPVWKPXABON-AUFJSOOLSA-N 460.596 4.192 0 40 JIAB Cc1nc(-c2cccs2)sc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9416780 YVTREFKWJBDAMH-UHFFFAOYSA-N 455.561 4.400 0 40 JIAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cccc(C)c2)cn3CCC)CC1 9435580 YGKJFXBOSPEHSK-UHFFFAOYSA-N 485.625 4.224 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1)NC1CCN(Cc2ccccc2)CC1 9487041 NMHLXQGWRPGDGX-UHFFFAOYSA-N 483.678 4.184 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 9581487 WWCAJYMUWCKSQB-GOSISDBHSA-N 450.926 4.134 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc(C(C)=O)c1C 9597856 KVAMNFOJCAPTCR-UHFFFAOYSA-N 458.492 4.360 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2c1CCCC2 9599730 VMIWJGNQWXOZMO-UHFFFAOYSA-N 497.642 4.060 0 40 JIAB CCC(=O)N(c1nnc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)s1)C1CC1 9711978 MNOVXEGYFJMJRP-UHFFFAOYSA-N 475.621 4.306 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1c(C)cc(C)cc1C 9761769 KTOHCWOOFRHUJF-UHFFFAOYSA-N 469.925 4.005 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(OC)c1 9855996 GRYZLOHDBKMSQW-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB Cc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 9883746 YIHGLDFJVAYDLV-UHFFFAOYSA-N 455.605 4.474 0 40 JIAB O=C(CCC(=O)N1CCC(C(=O)N2CCCCC2)CC1)Nc1ccc(Oc2ccccc2)cc1 9971033 DBKALSJELVXBGZ-UHFFFAOYSA-N 463.578 4.449 0 40 JIAB CCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(C)cc2)n1 10186314 LEFFRJWLVRQZEZ-QFIPXVFZSA-N 462.575 4.119 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc4c(cc32)OCCO4)cc1 10272826 OZNBERYNBOEQDV-UHFFFAOYSA-N 471.513 4.032 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300644 IURKXJYJPURDMN-UHFFFAOYSA-N 482.558 4.129 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccn3)n2)c1 11218157 AKDQQXJJYPXEIU-MRXNPFEDSA-N 457.577 4.125 0 40 JIAB CCCC[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1cc(C)on1 11809188 AXZIKGZMFWIRTC-QFBILLFUSA-N 456.568 4.162 0 40 JIAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Br)cc1Cl 12565269 AOJLDEZCHFYLHC-HXUWFJFHSA-N 492.801 4.321 0 40 JIAB CCOc1ccc(OCCNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 12760614 XRHPKAGYGGIWOD-UHFFFAOYSA-N 487.647 4.081 0 40 JIAB O=C(c1ccccc1S[C@H]1CCS(=O)(=O)C1)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12791314 SOGGKKOCLCPOHN-IBGZPJMESA-N 499.654 4.205 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)CCn2c(S)nc3cc(Cl)ccc3c2=O)cc1 12794095 IJYGTLILHOOVBQ-HXUWFJFHSA-N 457.983 4.491 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)n2)cc1OC 12803743 HAPHMUSTACVQLG-IBGZPJMESA-N 484.622 4.337 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN(C)CCOc1cccc(C)c1 12805234 WTBUAKKVCROCJV-UHFFFAOYSA-N 477.561 4.214 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCC(=O)c1ccc(Br)cc1 12858984 JFZXFUAQABCINI-UHFFFAOYSA-N 482.172 4.272 0 40 JIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)Nc1ccnn1Cc1ccccc1Cl 12908009 SCSULXFDWONQDI-UHFFFAOYSA-N 497.964 4.461 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13015189 NNCWBRAWULCQOK-RMKNXTFCSA-N 461.543 4.429 0 40 JIAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)n2)cc1 13056617 XZSZWWIKZPRZSO-CALCHBBNSA-N 471.604 4.169 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2Cc2ccccc2)c2ccccc2S1 13128392 JMJYEKMVZYQRKA-LJQANCHMSA-N 495.674 4.173 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@H]2CCCO2)cc1 13133690 WSSFWBJRWUDFGI-KBXCAEBGSA-N 473.986 4.300 0 40 JIAB CC[C@H](C(=O)Nc1cc(OC)c(Cl)cc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714917 YPHIRAPOGKTEKW-MRXNPFEDSA-N 461.367 4.194 0 40 JIAB COc1cc(SC)ccc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)s1 13944401 MGILKGSGPLFXEL-CQSZACIVSA-N 454.577 4.350 0 40 JIAB C[C@H](C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)n1c(=O)oc2ccccc21 14506505 RKECRGMYUHJKPR-LJQANCHMSA-N 452.514 4.384 0 40 JIAB CC(C)N(CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)C(C)C 14661690 RYSODOXQNGBDPL-UHFFFAOYSA-N 452.020 4.014 0 40 JIAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(CN2CCCC2)cc1 15140224 YLOLUBIUUMGPEB-IPOSCIHWSA-N 451.655 4.256 0 40 JIAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 16526863 GZKNYTLXYJPQRH-UHFFFAOYSA-N 477.797 4.020 0 40 JIAB O=S(=O)(NCCCCNS(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 16545875 OCMVGFQTWPLCFY-UHFFFAOYSA-N 468.600 4.030 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16844992 PGLLPRBICKSYSV-UHFFFAOYSA-N 465.556 4.179 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)CCc4ccccc4)ncnc32)c(C)c1 17026074 BYZRKIGILYIKHS-UHFFFAOYSA-N 451.534 4.498 0 40 JIAB CN(Cc1ccccc1)C(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 17334186 KJQWTTKIMKMLKZ-UHFFFAOYSA-N 465.506 4.153 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)c1ccc(Br)cc1 17975660 AZLPHLUVRBHQJG-RTBURBONSA-N 470.319 4.168 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N(CCc1ccccc1)Cc1cccs1 18275422 KRUOVFWZRHMZDE-MHZLTWQESA-N 473.598 4.103 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)S(C)(=O)=O 19937775 FTNSIYWXAJLYAL-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 20040724 NXOCQXYEGYQYET-LJQANCHMSA-N 468.575 4.167 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 20106362 NCRMULSUZSADGO-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 20455362 FMSIJKQAPRKOPC-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 20455368 ASEHDXDJTJUSMS-IBGZPJMESA-N 498.601 4.175 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OCc2ccccc2)cc1 20802166 OXTSFWSGQSPNMS-CLJLJLNGSA-N 499.567 4.377 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(-c3ccccc3Cl)o2)cc1 21447002 JBFDNMLKCJRKFW-HNNXBMFYSA-N 490.965 4.471 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccccc2OCc2ccc(F)cc2)cc1 22068482 OOLRQDMTTYTJOW-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1Br 22530370 SDTRDXDGDBSXNB-UHFFFAOYSA-N 490.379 4.279 0 40 JIAB COC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CC[C@H](C(C)(C)C)C2 22574474 FDBUJJBWBNBCTB-AWEZNQCLSA-N 464.609 4.445 0 40 JIAB COc1cc(C(=O)NCc2ccc(Cn3cncn3)cc2)ccc1OCc1ccccc1Cl 23074429 RSYYNKAXQVNGGE-UHFFFAOYSA-N 462.937 4.497 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O 23126148 LQYVDNLWFUDFAS-UHFFFAOYSA-N 478.892 4.034 0 40 JIAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 26556549 OMVNPHFONDMTGF-BVFVYWQFSA-N 493.629 4.276 0 40 JIAB COc1ccc(C(=O)O[C@@H](COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1OC 26781902 GIRXEVQVMKSWIG-BUWJWBKWSA-N 487.637 4.185 0 40 JIAB CCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2cccs2)sc(C(C)=O)c1C 27018430 AWZBHLWNTKNYPW-GOSISDBHSA-N 460.533 4.141 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)ccc1C 31501006 DOCFDYZKQREORR-JOCHJYFZSA-N 489.601 4.230 0 40 JIAB CSc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 31546437 IKQSBCJULIDUAL-AWEZNQCLSA-N 490.676 4.042 0 40 JIAB CC[C@@]1(C[C@@H]2C[C@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=O)COC2(CCCCC2)O1 32068380 FFJBQYHVEXRFKH-KTERKQDUSA-N 466.578 4.187 0 40 JIAB Cc1nc2c(C(=O)NC3CCCCCC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616119 SCDLPKOIUDPESX-QGZVFWFLSA-N 472.636 4.280 0 40 JIAB Cc1ccc(C(=O)N/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N2CCOCC2)cc1 33280668 XKDNHVAMIGMOQN-NHFJDJAPSA-N 492.579 4.477 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 33937254 MLINFAAKWWNNAF-PXDATVDWSA-N 490.608 4.151 0 40 JIAB Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(F)cc1)Oc1ccccc1-3 35178593 ZWYZAWWROMMEGN-RUZDIDTESA-N 471.463 4.455 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N(C)S(=O)(=O)c3ccc(F)cc3)c2Cl)cc1 40153218 QDADETCQHIHOCY-OUKQBFOZSA-N 461.946 4.201 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(=O)(=O)c1ccccc1 44857235 XMKUFQMMGPATOJ-UHFFFAOYSA-N 491.657 4.357 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 59559059 NUQNMSRSCKRMHG-UHFFFAOYSA-N 478.593 4.283 0 40 JIAB Cc1ccc(-c2noc(-c3sc4ncn(CC(=O)Nc5ccccc5)c(=O)c4c3C)n2)cc1 64439134 CEPIQYRWRLWCKR-UHFFFAOYSA-N 457.515 4.431 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1C 67322163 ACVQINIVRTZYAS-UHFFFAOYSA-N 468.728 4.446 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 67689543 QHUVGFKBZPSTIC-UHFFFAOYSA-N 478.599 4.390 0 40 JIAB COc1cc(-c2coc3cc4c(cc3c2=O)C=CC(C)(C)O4)ccc1OC[C@@H](O)C(C)(C)O 71329759 RDXLWAJRBPKMPD-HSZRJFAPSA-N 452.503 4.163 0 40 JIAB biogenic,in-vitro O=C(CNC(c1ccccc1)c1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 89827644 NVZZAUQLBJDMQP-UHFFFAOYSA-N 484.021 4.442 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 101006233 NCQVLUMNQPQYQY-QHCPKHFHSA-N 473.558 4.452 0 40 JIAB CC(C)n1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)NCc1ccccc1 101160846 PRPKBOXYUSMUAK-UHFFFAOYSA-N 452.580 4.020 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 139062142 BXOXXPUTHKLFJH-MRXNPFEDSA-N 452.894 4.037 0 40 JIAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222633059 KFNJEFRGQGNACZ-GFCCVEGCSA-N 469.346 4.230 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1C 222904623 IBDKPFKUVZSRNP-UHFFFAOYSA-N 456.659 4.088 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc32)cc1 222986745 BEHHGZXXWYZNLA-UHFFFAOYSA-N 487.375 4.461 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(Cl)cc2)cc1 223565531 QEFPADRGXSRZCA-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224036084 OCEDMWHKXRVHAW-SFHVURJKSA-N 473.422 4.350 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(C)c1Cl 224386009 CDXFCHAWJGOONK-IBGZPJMESA-N 495.041 4.094 0 40 JIAB CCOc1ccc(C(=O)N(C)Cc2ccccc2)cc1CN(C)S(=O)(=O)c1ccccc1 224815648 WJUZHNQGMIUCRL-UHFFFAOYSA-N 452.576 4.178 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225045349 RCENXLURVOPSHW-RUZDIDTESA-N 499.677 4.017 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)c(C)c1 225461177 ZBDKZBJKZVQPFR-UHFFFAOYSA-N 498.601 4.103 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225565600 DSTQHOWAOCWTJF-QHCPKHFHSA-N 450.966 4.413 0 40 JIAB Cc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225969373 DPPXTELTNCRKBS-UHFFFAOYSA-N 464.614 4.170 0 40 JIAB O=C(O)CN(Cc1cccc(F)c1F)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257241550 HYLRXVCTINKAFA-UHFFFAOYSA-N 455.383 4.227 0 40 JIAB COc1ccccc1[C@H]1CN(C(=O)c2ccc(C)c(NCc3ccccn3)c2)CCN1C(C)=O 257299614 RQUHFIRVHLALLX-RUZDIDTESA-N 458.562 4.056 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 408557839 OFDSVQRTVOXSFR-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408559446 MDDRRBRBBWPDJL-KRWDZBQOSA-N 450.988 4.259 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1Cl 408642024 NFJKYKLEPSGUSG-HBGVWJBISA-N 478.932 4.063 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1 408642750 FDLGIEXQYGRRPE-LRQRDZAKSA-N 480.948 4.319 0 40 JIAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl 408661933 OYJHKMBSJHQPOK-UHFFFAOYSA-N 463.317 4.332 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1C 408663062 NKUNNLWNHHWDAU-MMEPBXMFSA-N 486.568 4.106 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)c(C)c1 409052379 DIEQDHNMBIWHKC-UHFFFAOYSA-N 462.615 4.388 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1 409054015 PTACAGXHVNQJJZ-UHFFFAOYSA-N 451.350 4.179 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409353919 URDLGOSUUFTLKI-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB O=C(c1cccc(OCc2cccnc2)c1)N1CCCN(Cc2cn3cc(Cl)ccc3n2)CC1 508380470 FAXRVNPRVXDITP-UHFFFAOYSA-N 475.980 4.310 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(Cn3cnc4ccccc43)cc2)cc1OCC 520165183 UMBQXOIZGZCQTF-UHFFFAOYSA-N 472.545 4.251 0 40 JIAB C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCn1ccc2ccc(Br)cc21 524731329 SVTPZBPPDBLFEU-XZOYJPPVSA-N 482.378 4.020 0 40 JIAB biogenic COCCOc1ccc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)cc1OC 585292917 PQHREVGLCUQIAU-UHFFFAOYSA-N 456.612 4.418 0 40 JIAB CC1(C)O[C@@](C)([C@H]2CC3(CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)CO2)CC[C@@H]1O 643250964 CZURFXWKDOLKNK-NNMXDRDESA-N 455.517 4.425 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCC2(CCCCc3ccccc3OC[C@H](C)NC2=O)CC1 643562634 KVWUKPNJTUIIBR-QFIPXVFZSA-N 480.653 4.316 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3ccnn3C)Cc3ccccc31)N2CCC(C)C 643577878 HDZZEKBLLGLRNJ-RPWUZVMVSA-N 479.669 4.478 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(Br)cc2Br)cc1 674010 XEKYILDBIPCKMT-UHFFFAOYSA-N 457.118 4.406 0 40 JIAB Cc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 778650 NGNTZRDUWMHEAV-UHFFFAOYSA-N 470.522 4.048 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)o1 901720 WDCHFTIKUNCZLT-RUZDIDTESA-N 475.524 4.305 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 2646060 PMGOERULIQHDBI-SCLBCKFNSA-N 466.953 4.454 0 40 JIAB CCn1nc(C)c(CN(C)C(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C 2775084 GPXZIDCHVSXJNU-UHFFFAOYSA-N 462.314 4.034 0 40 JIAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)cc2N1 3320574 MVMCNIQXMKSSJG-UHFFFAOYSA-N 470.890 4.024 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C)C(=O)Nc1ncc(Cl)cc1Cl 3329182 ZIKVQXXXYUURJB-ZBEGNZNMSA-N 472.756 4.367 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)cc1 3343035 CAAIKBGYRBJUOC-UHFFFAOYSA-N 462.527 4.423 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1 4003375 AHUCUOSUYBVNIY-SBNSQYLKSA-N 486.613 4.283 0 40 JIAB CCOC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 5947942 FTHHRACYHPIRDJ-XHHBKWMTSA-N 464.521 4.223 0 40 JIAB biogenic O=C(NC1CCCC1)[C@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474449 GBCUQVFSPYZHJR-OZXSUGGESA-N 472.589 4.498 0 40 JIAB CCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1 8384459 JEMKBCCPGVBDCD-NRFANRHFSA-N 475.607 4.102 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3)nn12 8832789 CUMGIJSHZAJAOD-UHFFFAOYSA-N 480.619 4.001 0 40 JIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 8965575 UHEQXBQJWPGOKI-CUNXSJBXSA-N 473.504 4.150 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)NCc4ccc5c(c4)OCO5)o3)cc2C1 8966072 TTXITYDRWIVJLB-STQMWFEESA-N 457.577 4.449 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6cccs6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 9043985 UCNBVVAYWYZUQQ-HWRFRIIYSA-N 480.636 4.484 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3C[C@H](C)C[C@@H](C)C3)cc21 9119288 PTEHPKJUFHTGKZ-IAGOWNOFSA-N 472.582 4.484 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9255319 FWSWQTXMIAIFFX-INIZCTEOSA-N 454.508 4.143 0 40 JIAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3Cl)s2)s1 9368219 ONYDCRKZEFUGSS-UHFFFAOYSA-N 491.020 4.277 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nc(N)cc(N)n2)cc1 9378873 SXFHYMQSOXWBIP-JOCHJYFZSA-N 484.585 4.273 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@H]3c2cccc(F)c2)cc1 9410348 JDBOUAIHWJDQBS-NRFANRHFSA-N 488.475 4.364 0 40 JIAB Cc1ccc(C2=NN(C(=O)CNc3ccc(S(=O)(=O)N4CCCC4)cc3)[C@H](c3ccco3)C2)cc1 9491569 CPMDEPCEMWTLKC-DEOSSOPVSA-N 492.601 4.162 0 40 JIAB CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)C(=O)Nc1cccc(OC)c1 9838535 KWQWEMVGSVKRPX-FQEVSTJZSA-N 467.551 4.121 0 40 JIAB COc1ccc2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 10187507 BITLDTAWXTWCAA-UHFFFAOYSA-N 481.599 4.402 0 40 JIAB COc1ccc(S(=O)(=O)CC(=O)N(Cc2ccccn2)c2nc3c(C)ccc(C)c3s2)cc1 10219434 ODNUJADNYDXTSJ-UHFFFAOYSA-N 481.599 4.324 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)N3CCC(c4nc5cc(Cl)ccc5s4)CC3)ccc21 10235846 LCCSQMYIKLTFCF-UHFFFAOYSA-N 476.023 4.292 0 40 JIAB Nc1c(N(CCC2=CCCCC2)Cc2nc3ccccc3o2)c(=O)[nH]c(=O)n1Cc1ccccc1 11338649 IYUHXDQVOOEYBA-UHFFFAOYSA-N 471.561 4.205 0 40 JIAB O=S(=O)(CCSc1nncn1-c1cccc(Cl)c1)c1ccc(Br)cc1 11394587 DTUXFVOYUSJCNB-UHFFFAOYSA-N 458.790 4.249 0 40 JIAB Cc1cc(NC(=O)[C@@H](NC(=O)c2ccc(Br)cc2)C(C)C)ccc1N1CCCC1=O 11679306 BUAYVFLGHSCUBD-NRFANRHFSA-N 472.383 4.277 0 40 JIAB O=C1c2cccc(N3CCN(Cc4ccc(F)cc4F)CC3)c2C(=O)N1CCc1cccc(F)c1 12152136 KDXMSPCKGZQZST-UHFFFAOYSA-N 479.502 4.265 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12485093 BQXDSMKYMOCHHB-UHFFFAOYSA-N 470.740 4.432 0 40 JIAB CC(C)c1ccc(-n2c(-c3ccccc3)cnc2SCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1 12603901 OKMJAWNEKBNUSC-VWLOTQADSA-N 483.659 4.448 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)CC2)cc1 12889004 AAILRALTNMTMKQ-HNNXBMFYSA-N 471.406 4.039 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(Br)c1 13000825 LYFFRQJDLODGIS-UHFFFAOYSA-N 451.386 4.195 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13032240 CHRUAMILEPPRNK-HHHXNRCGSA-N 499.615 4.254 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13032390 ITJVZRGYTULPRM-RUZDIDTESA-N 471.561 4.216 0 40 JIAB CCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13039971 AQAXODYDKHLJAU-SFHVURJKSA-N 473.591 4.251 0 40 JIAB CC1(C)CN=C(SCc2nc(O)c3cc(Br)cc(Br)c3n2)NC1 13056389 MYVBYMVZJPTPNS-UHFFFAOYSA-N 460.195 4.079 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccccc3-c3ccccc3)c2)C[C@@H](C)O1 13164431 MZEWSTMTYVWGCM-KDURUIRLSA-N 451.544 4.371 0 40 JIAB Cc1cc(Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)n2nc(-c3ccccc3)nc2n1 13364924 COSVWPWYEZKJPW-UHFFFAOYSA-N 479.544 4.399 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)c1ccco1 13508229 OOZPRMAYPKANBE-DEOSSOPVSA-N 497.979 4.475 0 40 JIAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13551300 QBYUNVOYXHFVKC-GFZGZXGPSA-N 483.715 4.427 0 40 JIAB C[C@@H](Sc1nnc(CCC(=O)Nc2ccccc2Cl)n1C)c1nc2ccccc2c(=O)[nH]1 13570009 XWNABIKTZCLTEM-CYBMUJFWSA-N 468.970 4.130 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 13617194 HUIYPMWXPZQSQU-VJBWXMMDSA-N 464.905 4.408 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCC(=O)NCc1ccccc1 13940201 CQICJPZJKULAEP-UHFFFAOYSA-N 475.545 4.381 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 14019787 JWAWETUMSJVYFB-QFQXNSOFSA-N 490.629 4.397 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CSc1cccc2cccc(Cl)c12 14083360 ZFOYFONAGIZERS-GOSISDBHSA-N 492.066 4.417 0 40 JIAB CCOc1ccc(CCNC(=O)CCn2c(-c3ccc(OC)cc3)n[nH]c2=S)cc1OCC 14240142 KJFDJPDQJKLGIH-UHFFFAOYSA-N 470.595 4.163 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(N2CCOCC2)cc1 14401245 WJTHPPVJDAMQJJ-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1ccc(SC(F)F)cc1 14730125 LKHJRIRVTLSTMA-UHFFFAOYSA-N 473.501 4.233 0 40 JIAB CCOC(=O)c1c(NC(=O)/C=C/c2ccc(-c3ccccc3F)o2)sc2c1CCS(=O)(=O)C2 14802251 FFUNJWWCVDUCMT-CSKARUKUSA-N 489.546 4.447 0 40 JIAB CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@H](CC)C2 15953747 OTJWXIZZFDLVTQ-YESZJQIVSA-N 485.675 4.418 0 40 JIAB O=S(=O)(NC[C@H]1CCC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1 16429133 PREUOHZFGJKULV-HOTGVXAUSA-N 491.462 4.057 0 40 JIAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)ccn3n2)cc1 16841990 AAAHFCCUAKFIKB-UHFFFAOYSA-N 478.306 4.032 0 40 JIAB COc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 16844297 SHBLTLFTIAZVMF-UHFFFAOYSA-N 492.022 4.173 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(OC(C)C)cc1)N(CCCN1CCOCC1)C3=O 20308596 XBGKEYAZHWBIEF-RUZDIDTESA-N 476.573 4.156 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc(-n3ccnc3)cc2)ccc1C 20489048 YVRGOYQWWLMMRO-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB CCCOc1c(Cl)cc(C(=O)Nc2nnc(SCC(=O)OCC)s2)cc1OCC 21247434 YWMKFRGUJZMYGY-UHFFFAOYSA-N 459.977 4.287 0 40 JIAB COc1cc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc(OC)c1 21936945 DBGAVXRCAMGCRC-VFNWGFHPSA-N 480.590 4.469 0 40 JIAB CSc1cccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 21942542 DZLZFZJXKNPIFV-UHFFFAOYSA-N 471.991 4.457 0 40 JIAB O=c1cc(CN2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccc(Cl)cn12 22377237 MEMZDWZUVGQDOS-UHFFFAOYSA-N 450.892 4.075 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 22527469 VGEIXEYAJHQSAH-DFBJGRDBSA-N 480.586 4.060 0 40 JIAB CCCOc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24148030 OLWYVNNSBYTRDY-AREMUKBSSA-N 490.600 4.466 0 40 JIAB CCOC(=O)C1=C(CN2CCCCC[C@H]2c2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccco1 29156062 DXNUCWMGAMRILS-NZQKXSOJSA-N 453.539 4.077 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1 32127384 OTFIJDLQKLMOCF-UHFFFAOYSA-N 453.520 4.456 0 40 JIAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 32581755 NZDBQSZJZITQPV-GJZGRUSLSA-N 494.997 4.039 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640535 QICLVKSYPZLPGE-RTBURBONSA-N 469.415 4.471 0 40 JIAB COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)Nc2cc(OC)c(OC)cc2C(=O)O)cc1 32913808 VXTZBIISRDUKKP-OUKQBFOZSA-N 491.496 4.420 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 35045916 DREUFUNSJOPXQN-UHFFFAOYSA-N 475.376 4.330 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Oc2ccc(Cl)cc21 38857112 WTPQYKWEBIDSGS-OAHLLOKOSA-N 469.268 4.178 0 40 JIAB Cc1cc(SCC(=O)N2CCC[C@H](C(=O)Nc3nccs3)C2)c(C)cc1Br 40148982 WMHXQCKXJXTOBC-AWEZNQCLSA-N 468.442 4.492 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)c4cc(C)cc(Br)c4O)CC3)n2)cc1 40151826 KXKOSGDIPBVHCR-MRXNPFEDSA-N 485.382 4.341 0 40 JIAB O=C1c2ccccc2N[C@]2(C(=O)Nc3c(C(F)(F)F)cccc32)N1c1ccc2c(c1)OCCO2 40156409 LWXYNPDTGVSRDT-QHCPKHFHSA-N 467.403 4.354 0 40 JIAB CSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1 41157710 BIDBYIYBKSBRTE-IBGZPJMESA-N 454.983 4.449 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1 44857239 RMYBVIFLFYDYRJ-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB Cc1ccc([C@H](CC(=O)OC(C)C)NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1 49592504 VJQCZGYSDFPSQH-NRFANRHFSA-N 453.535 4.318 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccc3)CC1)n2C 57264318 JQNGPBJWSTUANZ-UHFFFAOYSA-N 453.590 4.499 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c1 57316375 HFQXJOGRIXORBQ-UHFFFAOYSA-N 482.650 4.295 0 40 JIAB O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@@H]1C[C@H]1c1ccc(Br)cc1 60302045 VTHFUOONCMECEK-RBUKOAKNSA-N 458.352 4.146 0 40 JIAB O=C(NC[C@H]1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1)Nc1cccc(F)c1 62613890 XWWIYAASABPAAJ-LJQANCHMSA-N 499.546 4.199 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)cc2c1OCO2 66091492 IFQCWRDJELYZEB-VQTJNVASSA-N 459.506 4.149 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)c1 67218210 TYFNMPJZUNETKQ-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c1OC 67673670 TWGWGVTXAOSAKT-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccsc3c2=O)cc1 67689880 UCENLUQLMHIKBF-UHFFFAOYSA-N 494.598 4.204 0 40 JIAB COc1ccc(C(C)=O)c(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)c1 89929831 XLGPEVLJGNSUHW-AWEZNQCLSA-N 465.955 4.191 0 40 JIAB CCCCOc1c(Br)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OC 96193452 XWHSUSJPBGDTCO-UHFFFAOYSA-N 465.348 4.291 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223207131 MGXPTUMWDKHOOL-SXOMAYOGSA-N 474.576 4.304 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223770286 ZVNRAJKVICYMEH-HNNXBMFYSA-N 473.422 4.467 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c(OC)c1 224798212 CLNVLGAQBUFJKG-BJKOFHAPSA-N 457.559 4.462 0 40 JIAB CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccc(C)cc2)s1 224969346 HDVIFTAWXLOXBL-UHFFFAOYSA-N 483.040 4.364 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1 225210179 PFJUNWJIEOPLTC-FTJBHMTQSA-N 498.612 4.088 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1 225523332 JPZRYGAEEOQPHX-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB O=C(O)c1cc(Br)c(NC(=S)NC(=O)c2ccccc2)c(Br)c1 226354728 BACKYXPMNSFNOC-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4cncc5ccccc45)C3)CCOCC2)cc1 257215148 COXLVSQKNWIIFH-NRFANRHFSA-N 460.574 4.009 0 40 JIAB O=C(N1CCC2(CC1)C[C@H](Oc1ccccc1F)CO2)C1(c2ccccc2F)CCOCC1 257246910 IWLVIZDVFJJJOA-IBGZPJMESA-N 457.517 4.242 0 40 JIAB O=C1O[C@@]2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1c1cccc(Cl)c1 257263592 LQRPHPXAWCNKCV-HSZRJFAPSA-N 458.917 4.155 0 40 JIAB CC(C)C(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1ccc(F)cc1)N2C(=O)Cc1cccc(O)c1 257327726 XCLITDXIILICGG-NLJOTIRTSA-N 452.570 4.323 0 40 JIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(CC)cc4)cc3)C2)cc1 408578368 KYIQBTCJYHTASC-DEOSSOPVSA-N 499.611 4.498 0 40 JIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1 408580006 PMVDNBYGJMNMMT-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)Cc1ccccc1 408635623 GCDQRDMSIUHUTH-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1Cl 408643688 BOJFMOOUXRHNAC-CQSZACIVSA-N 479.758 4.254 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]2C1 408658912 JHQSITTURUVFSF-FHLIZLRMSA-N 488.462 4.427 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408659996 WFRNPDKXTUZERJ-ZYNNUQKQSA-N 499.350 4.049 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 408668411 STCQXSKYTHJBCN-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)c(C)c2)cc1 408674883 DPKSIMOJOJWOHH-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1ccccc1CSCCNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 408701566 ZVUWHOMMDOOHPK-UHFFFAOYSA-N 460.665 4.387 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)[C@H](C)NC(=O)OCc1ccccc1 408736365 BCWWYICTWLBEMT-HNNXBMFYSA-N 485.562 4.181 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409054286 IUICNNAZCGSKIB-OAQYLSRUSA-N 451.596 4.464 0 40 JIAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409059922 YVGROYGUOYIKEL-MYPDDRRYSA-O 497.800 4.427 0 40 JIAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl 409223880 GJNHKFFQMMZHEO-OVCLIPMQSA-N 455.681 4.296 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OC(C)=O 409346289 MDRPIAPRQNIJSR-RQZCQDPDSA-N 494.447 4.103 0 40 JIAB CC[C@@H]1CCc2nc(NC(=O)NCc3csc(CNC(=O)c4ccccc4)n3)sc2C1 1671161412 YXUHDNQNKJGDKG-CQSZACIVSA-N 455.609 4.366 0 40 JIAB CC(=O)c1ccc(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)cc1 1889213704 JCBZUPORPNJQPI-UHFFFAOYSA-N 492.488 4.414 0 40 JIAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 649380 FHEKJDQLPQJUNU-UHFFFAOYSA-N 453.568 4.044 0 40 JIAB CCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 860637 QZWTUPKLSRJNJV-VZUCSPMQSA-N 459.549 4.003 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2c1C 909211 JWGQAFVXJRTIGT-SANMLTNESA-N 480.547 4.471 0 40 JIAB CCOc1ccc2nc(SCC(=O)N3CCN(c4ccccc4OC)CC3)c(C)cc2c1 933020 RGBXNFKMJMKHQD-UHFFFAOYSA-N 451.592 4.391 0 40 JIAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccccc1I 1262304 LQTVRMFQSDXSAW-UHFFFAOYSA-N 457.293 4.167 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 1290020 PFNKGIDDNCMMAZ-CQSZACIVSA-N 468.859 4.456 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2094264 SYLFMCPPXNXABU-QRQCRPRQSA-N 457.548 4.017 0 40 JIAB biogenic Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2cc1Cl 2205567 VDXREEXBGQUAEC-UHFFFAOYSA-N 474.966 4.428 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc1 2210108 APEXPYCDYHKZTH-IBGZPJMESA-N 457.552 4.160 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 2235767 JETNWMNWSUGZGW-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 2616893 SIIZCCNDYOGMPM-UHFFFAOYSA-N 475.574 4.485 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(Cl)cc2N)nc1C 3274567 YNDLKRQMVLXIBP-UHFFFAOYSA-N 487.965 4.254 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cn2)n1Cc1ccco1 3327813 GRXIBFOZHIQKIU-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1nnc(-c2ccccc2)o1 8710509 GPYBNXBUKKFNRH-UHFFFAOYSA-N 461.551 4.038 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)c(C)n1CCc1cccs1 8775609 VCWUSUYEQQRBSU-XMMPIXPASA-N 471.529 4.337 0 40 JIAB Cc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl 8781573 MQGGCKLVAIOCQT-UHFFFAOYSA-N 465.785 4.387 0 40 JIAB CCn1cc(NC(=O)c2cc(C3CC3)nc3c2c(C2CC2)nn3-c2ccccc2)c(C(=O)NC)n1 8782543 OOHTXQWYUKTRRB-UHFFFAOYSA-N 469.549 4.004 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 8840678 PXLFOZJFGBWEMH-UHFFFAOYSA-N 463.559 4.315 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccco3)n1Cc1ccccc1)OCO2 9125902 DAWMZZCGUPZDIZ-UHFFFAOYSA-N 476.514 4.249 0 40 JIAB C[C@H]1CSC(N(C(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)c2ccc(Cl)cc2)=N1 9222528 YDNKRKQRQXESLA-DBTPVHCXSA-N 464.012 4.097 0 40 JIAB COc1cccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238399 LHYRMLGCDCMHDZ-SFTDATJTSA-N 461.522 4.491 0 40 JIAB COC(=O)c1cccc(OC[C@@H](O)CNC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1 9396644 VJXRGCWSYCDXAG-OFVILXPXSA-N 474.557 4.125 0 40 JIAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1C 9415141 PKKQHXUMHUOIOM-UHFFFAOYSA-N 494.569 4.477 0 40 JIAB COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(N2CCC(C)CC2)cc1)CO3 9418340 PNQGQPTZVZQEAK-UHFFFAOYSA-N 462.546 4.410 0 40 JIAB C[C@H]1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2S1 9462766 XZXGLWWGJNZYLF-IBGZPJMESA-N 471.582 4.400 0 40 JIAB O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Br)c1 9468951 CFDNVKDTOVFITH-UHFFFAOYSA-N 466.401 4.064 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2Cl)C1=O 9601515 WSUZRFGUNBKQOO-KGENOOAVSA-N 491.931 4.459 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cccnc3)cs2)c1 9670276 NFRZTDWLGYDOLK-UHFFFAOYSA-N 450.973 4.141 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCC2 9746287 RIUPAWBBFDMJKA-UHFFFAOYSA-N 464.635 4.348 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OS(=O)(=O)c1cc(C)c(Cl)cc1C 9761623 WGGRYLOBHGFQLW-UHFFFAOYSA-N 497.356 4.101 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(C)cc3c2=O)cc1 9857249 IKURHKLMJZCDSJ-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 10037396 GRQLAINHYYUQJB-OAHLLOKOSA-N 461.572 4.462 0 40 JIAB CCN(C(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1 10087487 PNRPWTGOEIIQTA-ICSRJNTNSA-N 499.658 4.064 0 40 JIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)cc2)c2ccco2)ccc1F 11025655 QMZLMKMSTWZLQD-LJQANCHMSA-N 466.328 4.435 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)O[C@@H](C)C2 11044674 HLTCNVYUZIWZBG-SFHVURJKSA-N 466.559 4.243 0 40 JIAB CCCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12 11866793 UXDBKJTVCMQOBS-IERDGZPVSA-N 476.529 4.115 0 40 JIAB biogenic CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc4c(cc3Br)OCCO4)ccc12 12051994 SCJDQJLFXVGRSX-UHFFFAOYSA-N 474.307 4.297 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCCCOC1CCCCC1 12514696 LJXRQLRODMBIBV-UHFFFAOYSA-N 451.596 4.277 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1cccs1 12585755 FUXVYVQGINYRPR-MRXNPFEDSA-N 456.593 4.254 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)N1CCCCCC1 12595986 IJXGRUMYPMVFIU-INIZCTEOSA-N 461.653 4.011 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)NC1CCCC1 12641487 KMGOVSIGPJVMTI-UHFFFAOYSA-N 485.013 4.092 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 12767490 DNVDBKQLYRFZCQ-UHFFFAOYSA-N 498.425 4.441 0 40 JIAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N[C@@H](CCCc2ccccc2)c2ccccc2)C1=O 12973085 UVUXCTLXXKKSIB-RBJSKKJNSA-N 473.548 4.473 0 40 JIAB Cc1ccc(-c2nnc([C@@H](C)OC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)cc1 12993768 YVDKDXGPKBWCNW-MRXNPFEDSA-N 489.981 4.404 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13030092 DADZLOLPEZYCNX-HHHXNRCGSA-N 485.563 4.399 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13030772 ABEWBNQHNKZXED-VWLOTQADSA-N 490.995 4.417 0 40 JIAB COc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)Nc1ccc(C(N)=O)cc1 13096325 QFUJZXXIXZMIQA-UHFFFAOYSA-N 469.497 4.217 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3CS[C@@]4(c5cccs5)CCC(=O)N34)n2)cc1 13139332 XBANMJUDFVYCHJ-VGOFRKELSA-N 484.628 4.359 0 40 JIAB Cc1ccc(-c2cc(C(=O)OCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)o1 13146538 RMRADMGDFHONKU-UHFFFAOYSA-N 487.468 4.080 0 40 JIAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688496 HFBTZRMXLXXYHA-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 13712769 HDPQYDVIPKZNNQ-HXUWFJFHSA-N 466.987 4.480 0 40 JIAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc1O2 13735371 WVVSCTSFHZRORS-UHFFFAOYSA-N 477.344 4.357 0 40 JIAB COc1ccc([C@H](CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)c2c[nH]c3ccccc23)cc1 14094834 MWOYOJQLZNHNCY-FQEVSTJZSA-N 469.463 4.305 0 40 JIAB COc1ccc(CNC(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1OC 14196757 SFXLPTPKGSIWFU-UHFFFAOYSA-N 459.999 4.463 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 15934927 JHJBTGPQQYOXCF-UHFFFAOYSA-N 492.801 4.052 0 40 JIAB COc1cc(CNCc2ccccc2)c(Br)cc1OCC(=O)NCc1ccccc1 16194868 GHXXLATZPBMXGB-UHFFFAOYSA-N 469.379 4.443 0 40 JIAB COc1cccc(NC(=O)N(Cc2ccc(OC)cc2OC)c2nnc3n2CCCCC3)c1 16769858 AXQLNAQKTDXHFF-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19221970 XMAQRGZIZIEXME-HHHXNRCGSA-N 497.647 4.235 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20020779 SWCNEHTWCUAHSW-SFHVURJKSA-N 482.627 4.416 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 20802383 DNQQPBVLJQNJJW-RTBURBONSA-N 462.333 4.105 0 40 JIAB O=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)Nc1ccccc1C(F)(F)F 21649153 SWRGONYIXOZDON-UHFFFAOYSA-N 459.449 4.101 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)c2cc1C 21849476 DXHOHRQXXVCZJO-UHFFFAOYSA-N 481.401 4.223 0 40 JIAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)nc2scc(-c3ccc(F)cc3)c12 22789401 SILHCPSYXRTFFW-UHFFFAOYSA-N 476.577 4.043 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854853 XLWDRAWLGBIOLN-OAQYLSRUSA-N 467.570 4.118 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCN(C/C=C/c2ccccc2)CC1 23508271 JFBUGWLJCWTURA-QPJJXVBHSA-N 454.983 4.340 0 40 JIAB O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCCc2ccccc21 26113875 OLWWLASEXYWZGP-HSZRJFAPSA-N 468.962 4.276 0 40 JIAB O=C(Nc1nc(-c2ccc(Br)o2)ns1)c1cc(-c2ccc3c(c2)OCCO3)on1 28293763 VNECJXBXAIUDJP-UHFFFAOYSA-N 475.280 4.239 0 40 JIAB CCOc1cc(C(=O)N[C@H](c2ccccc2)c2ccccn2)ccc1OCC(=O)N1CCCCC1 29711581 PJAIFDXPAJQADP-HHHXNRCGSA-N 473.573 4.391 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cnn(-c3ccccc3C(F)(F)F)c2C)N2CCOCC2)cc1 29875088 YHULGZOGYZRYML-HSZRJFAPSA-N 488.510 4.011 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 30003090 UNELZZPNVNKONT-AWEZNQCLSA-N 474.439 4.003 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)OCc1ccccc1 30172557 SUNYMPKCMBGVHA-LOSJGSFVSA-N 487.556 4.280 0 40 JIAB CCc1ccccc1N(CC(=O)N(C)Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 30859194 MOCMBNXRMURDOL-UHFFFAOYSA-N 482.602 4.120 0 40 JIAB O=C(COc1ccccc1Cl)NC(=S)Nc1cc(Br)c(O)c(Br)c1 32116559 UICNIPMANLXCDF-UHFFFAOYSA-N 494.592 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1-c1nc2ccccc2s1 32888484 AFBNVKWFSKKLOI-UHFFFAOYSA-N 497.598 4.240 0 40 JIAB Cc1sc2nc(CN3CCCCC3)nc(NCCS(=O)(=O)Cc3ccccc3)c2c1C 32916238 NHPZSJXJCFBBHD-UHFFFAOYSA-N 458.653 4.321 0 40 JIAB CC(C)n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2nc(N3CCCCC3)sc2c1=O 38486737 PGXGJIWTJMYNMZ-UHFFFAOYSA-N 492.070 4.486 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2ccccc2C)CC1 39773549 ZQQLXUYTQDLOFC-UHFFFAOYSA-N 485.650 4.029 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2)cc1 44900387 QVEOXDUKZLAKSE-QHCPKHFHSA-N 460.958 4.459 0 40 JIAB CN(C[C@@H]1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C1)C(=O)OC(C)(C)C 48326270 XCHSCNOAELNARO-UPVQGACJSA-N 479.621 4.133 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)cc1 61999516 XBZFWBUPXLINMY-XSHKJCDBSA-N 477.564 4.318 0 40 JIAB biogenic CCN(CC(=O)Nc1cccc(OC)c1)C(=O)c1ccc(-n2nc(C)c(Br)c2C)cc1 62602698 DTVQCAOBPCWNGQ-UHFFFAOYSA-N 485.382 4.361 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc(C)c(C)c2)c1=O 64791434 YIRQPJJTJPOWNQ-UHFFFAOYSA-N 472.520 4.344 0 40 JIAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3C[C@]4(C)C[C@H]3CC(C)(C)C4)c2=O)CC1 101363869 IIKSPZGJTMRCLP-LYZGTLIUSA-N 481.637 4.077 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086813 QVKFTWBBLOQXEA-RDKSSNIBSA-N 460.961 4.251 0 40 JIAB CN(C)S(=O)(=O)c1cccc(N/C=C2/C(=O)N(c3ccccc3Cl)C(=O)c3ccccc32)c1 102996729 YAWCVOHYOQAJCY-HMMYKYKNSA-N 481.961 4.230 0 40 JIAB Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)n1 104258910 ONLGQNURMPRXNY-WTVOAAGRSA-N 460.959 4.341 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 106757529 SMZWUWSRDKXCNA-ATVHPVEESA-N 467.385 4.287 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 138572514 UUNDFMITRZZRPY-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3cccc4ccccc34)c2)C1=O)N1CCOCC1 214318493 WZSGXOMYFIUECK-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCC3=CCCCC3)c(C(=O)O)c2)cc1OC 217622819 VDXJKBLXZUVOGI-UHFFFAOYSA-N 488.606 4.225 0 40 JIAB CCc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 222613808 ZFOGMJAKANPSKJ-UHFFFAOYSA-N 458.609 4.261 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222859386 PNIAQBOMQSFCKY-QGZVFWFLSA-N 458.986 4.376 0 40 JIAB Cc1ccc(Sc2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223135951 SHQJVEWUNOTNHA-ZEQRLZLVSA-N 480.659 4.439 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 223143352 MLDMMQKVIXOVDU-IRXDYDNUSA-N 477.399 4.169 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 223565768 BKHHJEJMOFDMKI-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)NCCSCc1c(F)cccc1Cl 223617685 PZWQIUYMXUDHCC-UHFFFAOYSA-N 468.797 4.462 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223662433 ZYURPPSRUXRCMO-RTWAWAEBSA-N 474.508 4.427 0 40 JIAB CCOc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCCC(=O)OC)cc1 223732945 CLOPRSKSOVXOQL-ZEQRLZLVSA-N 464.591 4.197 0 40 JIAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2CCOC)cc1Cl 224047143 HOCSRKDXAHMGJD-DHIUTWEWSA-N 487.025 4.385 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224174161 ADPJQPMJPFTUMS-AWEZNQCLSA-N 478.920 4.017 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(SCc2ccccc2)s1 224357890 MJPRETIWGDYDOJ-UHFFFAOYSA-N 472.411 4.402 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1)S(C)(=O)=O 224663115 YJJVHOIBMOYVJT-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224931816 IULBFPGASRLXLF-HXUWFJFHSA-N 450.004 4.432 0 40 JIAB C[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 225394003 LIXKGCLKSVQLAR-LLVKDONJSA-N 471.391 4.305 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccc(F)cc1 225588065 ILVZZGOHEZUINE-OPXMRZJTSA-N 493.608 4.203 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225844112 VKAIIVOIESAHCG-UHFFFAOYSA-N 498.988 4.449 0 40 JIAB Nc1nc2c(Br)cc(NC(=O)COc3ccc(Br)cc3)cc2s1 226312301 BIWFJJVPGCTJIX-UHFFFAOYSA-N 457.147 4.421 0 40 JIAB CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)[C@H]2O)CC1 257216636 CVLUJXKZSODIDV-LSMIHOHGSA-N 493.692 4.051 0 40 JIAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)C(C)(C)NC(=O)Cc2ccccc2)CC1 257234427 GTMQUHJIKZVTJJ-UHFFFAOYSA-N 472.589 4.421 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)c1 257283895 PAJHAAJYXMNGBH-QFIPXVFZSA-N 457.574 4.331 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@]3(C[C@@H](Oc4cccc(Cl)c4)CO3)C2)c1 257315143 VABKPBNZLVWLCM-BVAGGSTKSA-N 468.981 4.305 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCN(C)C[C@H](Cc3cnc4ccccc4c3)C2)cn1 257325854 WUSVCIRXQSILGF-QFIPXVFZSA-N 467.573 4.372 0 40 JIAB Cc1cc(Oc2ccccc2C)nc([C@@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)n1 257327358 XBBJIWIZUGBSHV-JOCHJYFZSA-N 473.577 4.137 0 40 JIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 408548459 SABZWCBLINCUHG-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3)CC2)cc1Cl 408585009 XNUYGFJNCNRHGV-INIZCTEOSA-N 450.988 4.017 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3C)C(=O)[C@@H]2C1 408650874 BUDUDHPSCORNPB-YZGWKJHDSA-N 492.959 4.453 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408651456 AZCVVIOFCKDVKU-ROUUACIJSA-N 454.910 4.124 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408670349 XDCHNKISIVFPIZ-BMHXQBNDSA-N 487.339 4.324 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 408973568 YYUVOVREKOYNKM-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2)cc1 408978798 KHFXLUVHJPFXST-FQEVSTJZSA-N 455.605 4.379 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 409048197 RFJDUIQUFPQMHO-OVCLIPMQSA-N 451.704 4.261 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OC)c(Cl)c1 409060094 SORGIVWFYDKRJF-YBEGLDIGSA-N 451.331 4.150 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccc(C)cc1 409138383 AXHJVXWUVXDBCO-QGMBQPNBSA-N 492.347 4.466 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 409163474 RZQTZVGHZRDDCD-UHFFFAOYSA-N 461.385 4.216 0 40 JIAB CCC[C@@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409301851 GVTGUVIDPTXLJY-QGZVFWFLSA-N 467.429 4.253 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ccc([C@@]4(C)NC(=O)NC4=O)cc3)cc12 642178686 BZYWBCRGGYBHJQ-XMMPIXPASA-N 493.976 4.415 0 40 JIAB CC(C)(C)c1cc(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)[nH]n1 643559321 FHTWTENSOMFDMS-SANMLTNESA-N 452.599 4.312 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)[C@@H]2C[C@H]2c2cccc(F)c2)CC1 1654247679 WKQSYYVXWUBBOK-FXAWDEMLSA-N 454.926 4.155 0 40 JIAB CCOC(=O)CSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1260411 UOMKVPZFYSWHHY-KRWDZBQOSA-N 498.630 4.156 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O 2104858 NHYPCBFCPWDXCT-RCZVLFRGSA-N 465.981 4.321 0 40 JIAB biogenic COc1cc([C@@H](O)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 2106866 LOMUWQZWYSXTKI-FWUCURJTSA-N 451.500 4.436 0 40 JIAB CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@H]2C(=O)OC(C)(C)C)cc1 2360743 GDMXHLPZGJWNNT-XAYSYOTPSA-N 475.626 4.256 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3C[C@H](C)O[C@@H](C)C3)nc3cc(Cl)ccc3c2=O)cc1 2624377 QQQMDFDJQRSCFR-HOTGVXAUSA-N 457.983 4.075 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccccc2F)cc1S(=O)(=O)N1CCCc2ccccc21 2637770 UGXUMFBQRHBZSZ-UHFFFAOYSA-N 483.517 4.016 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3420009 KOZVWAOOQARFIP-UHFFFAOYSA-N 471.863 4.029 0 40 JIAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)cc1 3652431 DDDRYXOVFVHOLB-QHCPKHFHSA-N 466.559 4.105 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 6343438 FHZXTWZRHYTWGU-IBGZPJMESA-N 494.569 4.491 0 40 JIAB COc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(NC(C)=O)cc4)n23)c1 6552082 ZKEZHFIUVRAKNK-UHFFFAOYSA-N 483.575 4.164 0 40 JIAB CCNC(=S)Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9097047 NFRLLJURQWTZSP-UHFFFAOYSA-N 453.033 4.437 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(Cc4cn5ccccc5n4)CC3)cccc2c1=O 9201230 XYGVUOJMEKGIAY-UHFFFAOYSA-N 478.552 4.374 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(N)=O)cc3)nnc2-c2ccccc2)cc1 9233119 FIDRLXUMCQOJTB-UHFFFAOYSA-N 473.558 4.163 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@@H](c2cccc(OC)c2)N(C)C)cc1 9253359 JTTAELYRHIXXPJ-FYUFWLIQSA-N 473.573 4.388 0 40 JIAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 9386366 QOBQIFXTGQZYBO-GRPSYMLLSA-N 496.585 4.335 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9609073 JTTMIBLUEZIBQY-UHFFFAOYSA-N 453.546 4.043 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](C)c1ccc(C(C)(C)C)cc1)S(C)(=O)=O 10111878 VWCURTZSCQHTOQ-OAHLLOKOSA-N 453.004 4.290 0 40 JIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 10130957 UZCQQBUEXVMIIA-PKTZIBPZSA-N 475.497 4.086 0 40 JIAB COc1ccc2sc(N(Cc3ccccc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1 10252934 IAUGEEWLRNJIFG-UHFFFAOYSA-N 466.584 4.484 0 40 JIAB COc1ccccc1-c1noc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2N)n1 11020806 DMJDHCXWXJYORY-UHFFFAOYSA-N 463.544 4.190 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccc(OC)c2OC)nc1C 11130400 PCNIWSGLGFOLED-UHFFFAOYSA-N 498.557 4.036 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](c2ccccc2)c2ccc3nc[nH]c3c2)c1 12540129 VVUYBOIZQTYNDE-XMMPIXPASA-N 462.575 4.113 0 40 JIAB O=C(CN1C(=O)CN=C(c2ccccc2Cl)c2c1sc1c2CCCC1)N1CCCCC1 12701234 VQGUAWUNSIHBAK-UHFFFAOYSA-N 456.011 4.477 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1 12714241 UFJHYDJEGNLGCN-SANMLTNESA-N 485.588 4.125 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1 12716674 NAQAHXYIRXYWFH-QHCPKHFHSA-N 461.591 4.490 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)NCCC(c1ccccc1)c1ccccc1 12795851 IVHSUFUBZAWQJR-DTQAZKPQSA-N 490.625 4.059 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2OC)c1 12887425 HJOZYIPBKJYLOR-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4sc(C)c(C)c34)CC2)c(C)c1 13038170 IOGXNGQYRPIUFG-UHFFFAOYSA-N 493.658 4.498 0 40 JIAB O=c1c2c3c(sc2nc(Sc2nnnn2-c2ccccc2)n1-c1ccccc1)CCCC3 13129034 UCHXGPVPTPPEOH-UHFFFAOYSA-N 458.572 4.453 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1 13145664 GBRMJJWAMPIBSL-UHFFFAOYSA-N 459.590 4.401 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 13164253 RLZJBQGMZDRWAA-QGZVFWFLSA-N 491.038 4.096 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500478 VLNIUXFDVDFMOR-XUZZJYLKSA-N 492.649 4.463 0 40 JIAB O=S(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccn(S(=O)(=O)c2ccccc2)c1 13585748 DOTZEUBRFCTFKW-UHFFFAOYSA-N 454.529 4.318 0 40 JIAB Cc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13625828 BBRIGFABVDMCAQ-SFHVURJKSA-N 497.544 4.232 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13686106 NIDKMICUSGCJMI-DEOSSOPVSA-N 479.602 4.108 0 40 JIAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)NCCC(c1ccccc1)c1ccccc1 13691611 MVIDRFOYRUKLRJ-UHFFFAOYSA-N 453.542 4.060 0 40 JIAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)Nc1ccc(Br)cc1F 13691636 STZVYTFFPXHODF-UHFFFAOYSA-N 460.303 4.042 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 14359883 MKAHDLXAGNDJQK-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 14582537 QIHZBJSPNPCXRY-UHFFFAOYSA-N 492.623 4.009 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 15191129 LIMMBYKDNAQNHH-UHFFFAOYSA-N 485.972 4.115 0 40 JIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2cccc(Cl)c2)N1CCCN1CCOCC1 16741591 RNEGZTPYKZOYNG-OAQYLSRUSA-N 473.356 4.367 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 16837512 BOIPGZDXXKVQLL-UHFFFAOYSA-N 478.542 4.216 0 40 JIAB Cc1ccc(-n2cnnc2S[C@H](C)C(=O)N2c3ccccc3NC(=O)C2(C)C)cc1Cl 17105889 DIOAMHOEXDNBPE-CQSZACIVSA-N 455.971 4.474 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@H](C(=O)N(C)C)c3ccccc3)c2)c1 17481094 CFCUDMJHPCBFMI-QFIPXVFZSA-N 486.977 4.436 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCC(=O)c5ccccc5)nc4nc3C2)c(OC)c1 19816925 XDSNPPMUYJGMOZ-INIZCTEOSA-N 474.542 4.029 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 19856646 IPTBFVYQSFDDQB-UHFFFAOYSA-N 483.565 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1Cl 20005993 KHVAHGUWHRZRJF-NRFANRHFSA-N 493.412 4.208 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 20489670 WXTUETRIRSSQKI-UHFFFAOYSA-N 498.967 4.177 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccc(F)cc2)cc1 20491635 VJXWIYQUTLARGW-UHFFFAOYSA-N 470.566 4.433 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1 20802175 OXTSFWSGQSPNMS-UIOOFZCWSA-N 499.567 4.377 0 40 JIAB COc1ccc(Nc2nc(COC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)cs2)cc1 23866972 WUJNNTFCBVEDMQ-MYYSRTQBSA-N 486.594 4.075 0 40 JIAB CCn1c(CN[C@@H](c2ccccc2)c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 23983797 IXCKYTKXJIMPLS-QHCPKHFHSA-N 454.621 4.247 0 40 JIAB Cc1ncc2c(n1)CC[C@H](NC(=O)c1nc(-c3cccs3)n(-c3cccc(C(F)(F)F)c3)n1)C2 24976898 QOXMBZCMTAGJEO-INIZCTEOSA-N 484.507 4.400 0 40 JIAB CCC(CC)c1nnc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)s1 25127390 FFIPDBHZFKMSHV-UHFFFAOYSA-N 465.373 4.219 0 40 JIAB NC(=O)N[C@H](CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(Oc2ccccc2)c1 26908187 VSLAAYWMDFIHSA-HSZRJFAPSA-N 458.518 4.344 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 27913168 IHUAPLSMPNSNGA-UHFFFAOYSA-N 469.891 4.435 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2o1 32127799 LCMRRMRQSBRVDA-UHFFFAOYSA-N 453.307 4.228 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1C 35167597 JQSLGCDJYNLGMG-GREBRCKQSA-N 486.634 4.308 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)Cc2nc3ccccc3n2C(F)F)nn1-c1ccc(Cl)cc1 36394483 JWEVTIPCZMTSJK-UHFFFAOYSA-N 457.868 4.211 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1cccnc1)C(=O)[C@@H]1COc2ccccc2O1 38556060 CKEVYJAECKWWHQ-LOSJGSFVSA-N 475.545 4.033 0 40 JIAB C[C@@H](CCc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 40156659 DBHMSUUDBBDSAD-IBGZPJMESA-N 493.654 4.400 0 40 JIAB Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C)c4C)s3)cc(=O)n2c1 41086283 LXDDVLXCLMFJMU-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 44902999 FQVBPQMDRSETBN-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2nc(-c3ccc(Cl)c(F)c3)no2)c1=O 48987014 OUXLOBPTLKCYAW-UHFFFAOYSA-N 468.897 4.413 0 40 JIAB CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n([C@H](C)C(=O)N2CCc3ccccc32)c1=O 64791329 IXNBPLXGUWOEKO-HXUWFJFHSA-N 480.568 4.408 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 67689920 MWQIUVBGWRMVSW-UHFFFAOYSA-N 482.562 4.335 0 40 JIAB CCOC(=O)[C@@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@H]12 100504192 MORNFWPEAYSCAK-KNOXWWKRSA-N 453.579 4.055 0 40 JIAB Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 101344396 UOMKNIOOXOCHDJ-GSRZOBFVSA-N 470.356 4.041 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 139102214 NSYVUKMNQFKYIY-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1OC 222809314 PCWBGOTZWJEMQG-IBGZPJMESA-N 491.028 4.248 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2c3ccc(Br)cc3C[C@@H]2C)ccc1OC 222923844 BSLIRJVPIWBJCE-AWEZNQCLSA-N 481.412 4.080 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 223001928 MJIGTEUNYBWKJR-UHFFFAOYSA-N 493.006 4.291 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223031353 YCLNYQAVNMKRTM-VWLOTQADSA-N 474.601 4.413 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223262075 AEFQHFURSXVXNI-SFHVURJKSA-N 461.537 4.273 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F 223451280 LDPJJDNPMSWVBY-QHCPKHFHSA-N 452.501 4.120 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 223472940 WFVRXOVXPQKKLL-GFCCVEGCSA-N 464.893 4.011 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223481384 DHBMKMSJDHAIGG-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2nc(-c3cccc(Cl)c3)no2)cc1NC(=O)C(C)C 223489165 QBHCWFIFBQOXSF-UHFFFAOYSA-N 480.999 4.185 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)ccc1C 223965925 BCHGARZDLDFCPA-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)s1 224174247 QGSHVYXLCXJCMZ-UHFFFAOYSA-N 454.643 4.022 0 40 JIAB C[C@H](CNC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccccc1 224194450 QWSOPWYMRCPVOT-LJQANCHMSA-N 469.582 4.172 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cccc(Cl)c1Cl 224655796 OPNXVUKJRJQDQB-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)ccc21 225209801 CXSSJWVYLNUKRA-UHFFFAOYSA-N 480.561 4.182 0 40 JIAB COC[C@H]1CCCN1Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1 225423408 CRSCCTVIZXJPIZ-GOSISDBHSA-N 469.573 4.256 0 40 JIAB biogenic,in-vitro C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225596757 QYHVVERAUUJRMN-LBPRGKRZSA-N 468.419 4.195 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccccc1F 225605832 OCAJYARRLONULT-DQEYMECFSA-N 486.576 4.408 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970966 VZTSHSSRQFVVSD-OAQYLSRUSA-N 494.709 4.490 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2ccnn2C)CC[C@@H]1Oc1cccc(Cl)c1 257220511 DLBUHTZTDCPXNJ-RDPSFJRHSA-N 480.996 4.032 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2F)CC1)N1CCCCC1 257225700 FHJKIZBCILYEFF-UHFFFAOYSA-N 492.588 4.217 0 40 JIAB CC(=O)N1CCN(C(=O)c2cccc(Oc3ncccn3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 257337874 YUUWMDOUILPNTF-XMMPIXPASA-N 460.534 4.102 0 40 JIAB CNc1cc([C@@]2(C)CCCN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)C2)nc(C)n1 257343093 ZRLUQRBUUPTSJU-SANMLTNESA-N 460.582 4.036 0 40 JIAB Cc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 260803051 ZHXANDHXYHNQAK-LAUBAEHRSA-N 477.026 4.468 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 408542870 AYWJJKNZSJGXGR-UHFFFAOYSA-N 464.758 4.010 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 408590669 HLLSMGHEIRMRBC-YBFXNURJSA-N 481.302 4.159 0 40 JIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408672066 VBDORTOKGGFEGW-HNNXBMFYSA-N 460.873 4.099 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1 408689481 YGWRSUJFTOPIRV-SFHVURJKSA-N 450.926 4.134 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc2c(c1)OCCO2 408703446 RTJDMNKWQMNQTG-UHFFFAOYSA-N 479.769 4.213 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c(OC)cc1Cl 408705237 ABVHBZIZORBFJP-UHFFFAOYSA-N 482.986 4.039 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(Br)c1O 409158489 XMXYYRCNPGZDEI-RQZCQDPDSA-N 491.363 4.455 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3ccccc3F)CC2)C(=O)N1 643581270 IIFAQCFIXSNOGA-NRFANRHFSA-N 481.612 4.295 0 40 JIAB COCCc1nc2cc(NC(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)ccc2o1 1629355330 JSCBHAFUTSVIIC-UHFFFAOYSA-N 457.556 4.273 0 40 JIAB COC(=O)CSc1nc2c(sc(=S)n2CCc2ccccc2)c(=O)n1-c1ccccc1OC 1889296623 IDMPQTIOXRBKCL-UHFFFAOYSA-N 499.639 4.495 0 40 JIAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)Cc2ccc3c(c2)OCCCO3)Cc2ccccc21 2037916024 IPEOWCSBCSJKFH-UHFFFAOYSA-N 493.648 4.134 0 40 JIAB CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1Br 857895 OWNAQZLEILMPQM-UHFFFAOYSA-N 487.419 4.444 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 923336 TYFSPXWAXHPWOE-JOCHJYFZSA-N 454.592 4.132 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 1003862 SFDSAOBPKBQSSY-UHFFFAOYSA-N 459.980 4.292 0 40 JIAB O=c1[nH]c(=O)n(CCc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 1264234 MMMYCHBETMGDHW-UHFFFAOYSA-N 496.411 4.166 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1Cl 1367845 JYAYFPXBIOIDNV-UHFFFAOYSA-N 469.006 4.313 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1376392 ULYHRNWPMKDOFG-HHHXNRCGSA-N 479.540 4.424 0 40 JIAB CCCc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3 1377038 LSUILWFWPIEQDW-UHFFFAOYSA-N 456.637 4.034 0 40 JIAB CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O 2120563 DVWYPTKWMUYTAA-IBGZPJMESA-N 465.527 4.298 0 40 JIAB biogenic O=C(NCc1ccc2c(c1)OCO2)NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1 2725481 CMBKFXBLQXAEGR-UHFFFAOYSA-N 451.184 4.209 0 40 JIAB O=C(COC(=O)CCc1c[nH]c2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8650164 BTKMXOFZRQGKTD-UHFFFAOYSA-N 475.467 4.138 0 40 JIAB O=C(COC(=O)CSc1cccc2cccc(Cl)c12)NCC(=O)Nc1ccc(F)c(F)c1F 8883627 ANWYQNYDQKOALS-UHFFFAOYSA-N 496.894 4.301 0 40 JIAB CCN(CC)C(=O)CSc1nc(-c2cccc(OC)c2)nc2c1Cc1c(CO)cnc(C)c1O2 9116198 UAWFFVQWJDZMMX-UHFFFAOYSA-N 480.590 4.005 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(Cl)ccc3OC)cc21 9172197 NVCYDPKAGUKRHX-UHFFFAOYSA-N 452.960 4.311 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccc(OCC)cc1)S2 9239507 AHRKCRQQUHIQPA-YADHBBJMSA-N 467.595 4.426 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2-c2cccnc2)cc1 9309453 BQKARWAHQDSBPN-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 9439319 LXWYYGFPLZAERK-UHFFFAOYSA-N 460.530 4.189 0 40 JIAB CCCCN1C(=O)[C@@](O)(CC(=O)c2cc(OC)ccc2OC)c2cc(Br)ccc21 9594428 JNGQMZQWQYWPFC-JOCHJYFZSA-N 462.340 4.074 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 9632189 VVHGIVKRWDSJFH-UHFFFAOYSA-N 470.513 4.460 0 40 JIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl 9671936 ZROBSMFDMQDHFD-UHFFFAOYSA-N 497.404 4.346 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9912740 DQDPPKWNEAKCRC-UHFFFAOYSA-N 476.549 4.080 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cc(Cl)c(OC)c(Cl)c1 10119850 ZGPXOAAWTZUWEZ-UHFFFAOYSA-N 450.307 4.429 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1 10187520 UHFRTGBERFLCNW-UHFFFAOYSA-N 481.599 4.402 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3cccc([N+](=O)[O-])c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358428 WEJHAORJWVSFOP-NRFANRHFSA-N 479.518 4.248 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)c3ccccc3S(=O)(=O)N3CCCCC3)c2cc1Cl 11046238 SZAAKYPRZPWFAR-UHFFFAOYSA-N 475.950 4.286 0 40 JIAB COC(=O)c1ccc(COC(=O)c2cc(OC)c(OC)cc2NC(=O)Cc2cccs2)cc1 11157275 IYNQDJRVEIJVLU-UHFFFAOYSA-N 469.515 4.090 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1 11617235 LBBFBKCNNOBADL-UHFFFAOYSA-N 495.424 4.250 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc12 12510115 NQMNGJHZESPHNN-KSZLIROESA-N 455.628 4.220 0 40 JIAB COc1ccc(CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1OC 12601299 XCPSQAYVZKQJAL-UHFFFAOYSA-N 458.518 4.232 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1 12621956 ZCCZNBGAFFMAFS-UHFFFAOYSA-N 480.565 4.076 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC1 12630872 UVDCBLIMHPEFBZ-DEOSSOPVSA-N 479.602 4.063 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nc5ccccc5s4)o3)CC2)cc1 12768278 VGQOVNXITRNYCS-UHFFFAOYSA-N 467.572 4.011 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCC1 12773424 MBGQDAYHYVWINC-LJQANCHMSA-N 494.642 4.148 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)[C@@H]3CCCN3c3ncnc4ccccc34)n2)cc1 12795020 FUJLQULAAREPFN-QHCPKHFHSA-N 486.576 4.186 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c(C(=O)O)cc1OC 12833688 RKPNOUNVWPRZAU-NSHDSACASA-N 473.576 4.262 0 40 JIAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccccc1 13501613 KOHXONMQFBIDDQ-UHFFFAOYSA-N 474.945 4.004 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13501846 ABJOVYRPUPTQEB-HXUWFJFHSA-N 495.045 4.036 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1cccc(Cl)c1)S(C)(=O)=O 13686010 BUPAPMKIOFZPDT-NRFANRHFSA-N 489.981 4.046 0 40 JIAB COC(=O)C(CCC(=O)C[C@@H](Nc1ccc(Br)cc1)c1ccccc1)C(=O)OC 15319509 QBCAXWRKWDGHAH-HXUWFJFHSA-N 462.340 4.304 0 40 JIAB COc1ccc(-c2noc(CCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2)cc1 15669633 NPZAAALZQDHKAV-UHFFFAOYSA-N 498.605 4.271 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 16685186 DSDHGHJMEBEIGK-GOSISDBHSA-N 487.585 4.129 0 40 JIAB CCOc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O 16688323 HIQBNPHQWKSKED-NSDYXAQKSA-N 465.432 4.406 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cc(C)cc(C)c4)c3N)n2)cc1 17010715 WYJBBPIDUHBOJK-UHFFFAOYSA-N 464.551 4.168 0 40 JIAB O=C1C[C@@H](N2CCC(CCc3ccc(Cl)cc3)CC2)C(=O)N1Cc1ccc(N2CCCC2=O)cc1 19890306 SBQQLQBUPWDWBV-RUZDIDTESA-N 494.035 4.439 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 20020052 COARAURPPKXQEY-GOSISDBHSA-N 454.548 4.061 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 20493362 LBTUWBDLLRCHCQ-QHCPKHFHSA-N 454.617 4.363 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 22232976 JOIIOESJASUXDM-UHFFFAOYSA-N 472.994 4.310 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1 22657539 WYXVYIMVVQFTIU-IBGZPJMESA-N 463.607 4.244 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)N3CCN([C@H](C)c4nc5ccccc5s4)CC3)cc2NC1=O 23919977 ZOFWYFCTGDNCPH-CABCVRRESA-N 452.605 4.248 0 40 JIAB CCCOc1ccccc1NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1 24370281 GGIUWLYQJWIRHK-UHFFFAOYSA-N 454.335 4.129 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)ccc12 26771981 FEKYYLISESYEKZ-RUZDIDTESA-N 471.509 4.322 0 40 JIAB biogenic COc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 30872988 WMXXBVPFMOLAHL-CQSZACIVSA-N 489.421 4.434 0 40 JIAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)NC1CCN(C(=O)c2ccco2)CC1 32802766 CIEDYIFRORDBBY-UHFFFAOYSA-N 450.520 4.253 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F 34911080 WCOQYTGEMKOZKA-ZOWXZIJZSA-N 454.417 4.036 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)Nc3c(Cl)cccc32)cc1 36354460 ICXRFBXBJWPQLM-JOCHJYFZSA-N 454.891 4.356 0 40 JIAB Cc1c(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c(=O)n(-c2ccccc2)n1C 39760175 CPSYJWRCCGAEIA-UHFFFAOYSA-N 456.949 4.128 0 40 JIAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccccc2-c2cccs2)c1 58079868 TXUODCAIZNDIOD-ZHACJKMWSA-N 459.545 4.419 0 40 JIAB CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(CC(=O)NC(=O)Nc2ccc(C)cc2C)c2ccccc21 58265822 KQQDLOJRRURMAK-ZJOUEHCJSA-N 450.583 4.249 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3O)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 59677795 LRZXFGOQTRLMMW-VZIOXZNFSA-N 497.016 4.281 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985835 CKDQAYJUADLQBX-XMMPIXPASA-N 466.559 4.297 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 64986062 QOYBBEXBRJAQIB-XMMPIXPASA-N 464.543 4.101 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(Cl)cc3C)Oc3ccccc32)cc1 64986292 TZQLGSOUQMRLGH-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1F 67289273 DRMMDSFCRSFDTG-UHFFFAOYSA-N 483.297 4.414 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 96551391 APKKJKFFSDBRPG-MBDNFAEBSA-N 479.374 4.317 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccc(C)c(C)c2)=N[C@H]1c1ccc2c(c1)OCO2 103828848 KHFXWLOITQSUEJ-QHCPKHFHSA-N 481.574 4.241 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 107740746 XICZACKMOZFHNR-UHFFFAOYSA-N 466.603 4.373 0 40 JIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 109015813 FTEGOMJPCFWUAW-SGEFVQMOSA-N 492.912 4.094 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccccc1 222607779 OXGYYIAHMFMBAL-XMMPIXPASA-N 456.995 4.316 0 40 JIAB C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc2c(c1)OCCO2 222708411 DGEPAJCCIWFFNZ-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 222922099 PVHQVNMVIMDKKO-UHFFFAOYSA-N 453.029 4.327 0 40 JIAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223215743 JKSWLIBOFFKSNU-YADHBBJMSA-N 462.648 4.406 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1C 223413116 FMECAPHEGRFHPB-INIZCTEOSA-N 453.402 4.018 0 40 JIAB O=C(NCCOc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 223535862 UDCWZZZSPRUWNR-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 223968493 UZMZRMHURQCINY-OYDLWJJNSA-N 461.591 4.198 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224691662 IIVPCVCVUJBEIF-QHCPKHFHSA-N 492.085 4.495 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225118632 BXCBRJMJIYCFQY-QHCPKHFHSA-N 457.574 4.442 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 225737348 UVMUPVRVECIRTD-DOTOQJQBSA-N 485.433 4.421 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226085452 ZBGZLTMWPMOBSC-UHFFFAOYSA-N 469.401 4.114 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)cc1Cl 257293031 QNWISDHLTUORNR-LADGPHEKSA-N 464.965 4.357 0 40 JIAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@@H](Cc2nccnc2-c2ncc[nH]2)C1 257315580 VCAKUSAOPCEHRR-SFHVURJKSA-N 456.525 4.087 0 40 JIAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257331621 XTPDOHDNMAGVNO-NRFANRHFSA-N 458.562 4.112 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260812979 NREPXXXTOZRKNK-BEFAXECRSA-N 469.003 4.088 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(C)cc1 408618750 FOMFEHHUUUMMHO-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)c(C)c1 408625349 SEEAZHDRHIDXBV-UHFFFAOYSA-N 469.950 4.357 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccs1 408660227 WOEKUFMQEKHRKA-OGCKGYDTSA-N 475.353 4.102 0 40 JIAB Cc1cccc(CSCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 408701952 IBDMDSWHNKEFAP-UHFFFAOYSA-N 460.665 4.387 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)OCO2 408705167 ZHQJTQUEVHTDMB-UHFFFAOYSA-N 468.531 4.393 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 409391406 NXGVBZXANQQOMO-UHFFFAOYSA-N 498.601 4.472 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CCC(F)(F)F)CCO2)ccc1Cl 585284827 JPLMOTBBAMMKAO-QFIPXVFZSA-N 490.950 4.370 0 40 JIAB Cc1onc(C(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)c1CN(C)C 643567711 RJHSHSRUZVUSNX-PKTZIBPZSA-N 467.658 4.382 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cccnc3N)CC2)C(=O)N1 643579478 BABYSQMVIACOQY-QFIPXVFZSA-N 478.637 4.223 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 980921 AXQKXRRQUVKJKI-OFNOZLENSA-N 495.532 4.407 0 40 JIAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=S)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 2212684 UPMYWIZYIFZFHQ-FQEVSTJZSA-N 495.507 4.225 0 40 JIAB Cc1ccc(Cl)c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)c1Cl 3251521 KJSYCMNMTAMHNS-KBPBESRZSA-N 457.379 4.352 0 40 JIAB NC(=O)c1c(NC(=O)COc2ncnc3scc(-c4ccccc4)c23)sc2c1CCCC2 3309152 PBTKOJGQYYDJLO-UHFFFAOYSA-N 464.572 4.415 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1 3364479 ILMXNTQCVHBISG-UHFFFAOYSA-N 462.531 4.397 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2cc(NC(C)=O)ccc2OC)sc2c1CC[C@@H](C)C2 3375067 HLRPWGVIBJECON-ZIAGYGMSSA-N 473.595 4.456 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cccs1 3766258 FOAPSYOTLBOPFJ-RTWFUWSXSA-N 486.618 4.306 0 40 JIAB COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1 6075376 UFIYRURYTUDNPZ-UHFFFAOYSA-N 459.593 4.113 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 8691429 NFULZXZXQGMPOX-INMHGKMJSA-N 450.815 4.447 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@@H]3C2=O)sc(C)c1C 8741677 QAFGMPZFOYDIMG-OTWHNJEPSA-N 486.933 4.449 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCc2ccc(OC)cc2)s1 8912500 BRAKIHOSLIOYLD-UHFFFAOYSA-N 494.660 4.131 0 40 JIAB CS(=O)(=O)NCCc1ccc(C(=O)COC(=O)/C=C/c2sc3ccccc3c2Cl)cc1 8993925 SXIDVBPWBKPUMT-ZHACJKMWSA-N 477.991 4.086 0 40 JIAB O=c1c2ccccc2nc(SCc2cc(=O)n3c(n2)sc2ccccc23)n1C[C@@H]1CCCO1 9119268 IPYAZPNKAUPNGZ-INIZCTEOSA-N 476.583 4.090 0 40 JIAB CCOC(=O)C1=C(COC(=O)CCCc2nc3ccccc3s2)NC(=O)N[C@H]1c1cccs1 9126027 QFCJVAFXZVQONJ-NRFANRHFSA-N 485.587 4.095 0 40 JIAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)cc(=O)oc2c1 9128295 STKOSRJFKHCPTB-UHFFFAOYSA-N 489.549 4.205 0 40 JIAB CC1(C)[C@H](N(O)C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CC(=O)O 9144968 BBZZVBMNBXKPLU-KRWDZBQOSA-N 467.309 4.348 0 40 JIAB Cc1cccc(-n2c(C)nnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 9205681 MGDLRLCKCPTXCR-HXUWFJFHSA-N 450.564 4.111 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Sc2nncn2C)cc1Br 9440487 RBOOZGXBHVSPPZ-UHFFFAOYSA-N 489.804 4.192 0 40 JIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21 9450139 YYWWYLBOXVLXGL-RUZDIDTESA-N 460.574 4.396 0 40 JIAB C[C@@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl 9591351 PUHXJEXOFKNGOO-GFCCVEGCSA-N 484.380 4.171 0 40 JIAB 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Cc1c(Cl)cccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 20110880 WTOSVBZHBKONKS-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(C)cc23)CC1 20381170 HZAJUDCYUPFQKO-UHFFFAOYSA-N 452.576 4.464 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 20484687 OMMPBSACAMWPIZ-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CCCc1nnc2sc(-c3cccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12 20609650 XJIVICOVIJSKOT-UHFFFAOYSA-N 453.524 4.083 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 22364634 UURCLEZQHYPVKX-LJQANCHMSA-N 498.576 4.286 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccccc2)cc1 22523246 ZFVFUZUIZHMYPY-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1C 22537282 QVPZBFNXDYOEKJ-OAQYLSRUSA-N 458.624 4.351 0 40 JIAB CC(=O)Nc1ccc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 22621426 UTTWIHKZHPFBKR-UHFFFAOYSA-N 453.486 4.231 0 40 JIAB 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COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c(OC)c1 33575460 NVUPJTWUBHAKHF-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2CC)nc1O 35378016 WCLUCHAMSUSCHC-AWEZNQCLSA-N 451.552 4.274 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44850404 ITHMMKOYINWMLY-FQEVSTJZSA-N 469.003 4.027 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cccc(C)c4C)cc3)CC2)cc1 57317205 WQRXEWQTFIRSQU-UHFFFAOYSA-N 473.573 4.292 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1C 67217992 SOQNWYBHKNIBCX-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1cc(-c2cccs2)nn1-c1ccccc1 72272992 YBKMFOFCAWBOLF-UHFFFAOYSA-N 453.527 4.463 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 100281098 TZGISSIFXJMUTL-KLNNNFBISA-N 493.357 4.233 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 138983696 YSONTQTUPMHUCQ-UHFFFAOYSA-N 469.321 4.301 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1nnc(SCC(C)C)s1)S(=O)(=O)c1ccccc1 222572100 YETIBWGBIAVGMH-UHFFFAOYSA-N 476.649 4.429 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 222773534 NPUGGHGEMYVVCR-VWLOTQADSA-N 458.539 4.113 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(F)cc2)C(=O)Cc2ccccc2)cc1OC 222916903 DAYNIFRGWKAIEN-HXUWFJFHSA-N 478.564 4.162 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1N1CCCCS1(=O)=O 223330310 WVKXCOBANBUROH-UHFFFAOYSA-N 462.984 4.349 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c1 223365356 OZKNHVNNEUNDKN-AREMUKBSSA-N 478.614 4.393 0 40 JIAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224198693 IUMXUNYGHLTLFR-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224349483 JMYLSDATZFECQV-JTQLQIEISA-N 487.390 4.145 0 40 JIAB CN(c1cccc(C(=O)Nc2nnc(-c3ccccc3)s2)c1)S(=O)(=O)c1ccccc1 224424700 DRRNOYQOKGIKJD-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB C[C@@H](CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccccc1 224501929 RSXJADRROGTZQB-SBUREZEXSA-N 470.978 4.216 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224845331 FVLYFSJGBCXGCU-IBGZPJMESA-N 468.569 4.396 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 225717017 DZPZRJQUEHDFCN-KRWDZBQOSA-N 474.932 4.217 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSCc1ccc(C)cc1 225725998 RBUSLDMNEHLESH-UHFFFAOYSA-N 490.691 4.160 0 40 JIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 225788616 LTSOQBKLKYNIEN-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)s1 225795390 PCXVBYSCIBQMCT-UHFFFAOYSA-N 485.037 4.139 0 40 JIAB COCc1cccc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)c1 257230389 GCCVYOMAAMKXQX-ZCYQVOJMSA-N 450.579 4.145 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585122 ALXBCRBEMAWTMG-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 408615183 MYFOBWNMXGEXQO-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408656265 HNSJFBBWWLWNQV-FOVJLYNBSA-N 482.536 4.478 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ccc(Cl)cc3)CC2)cc1 408695661 SRAJQCLFBITFIA-UHFFFAOYSA-N 485.096 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1 408700746 LFRVDVFRGABVFI-UHFFFAOYSA-N 499.633 4.185 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 409128068 KOAUTVMHKIJJNA-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409209136 HHZSOUDXSJZDCN-HVOBPNNYSA-N 475.904 4.196 0 40 JIAB Nc1cn(Cc2ccc(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)cc2)nc1C(F)(F)F 1136173955 WEEDXHQUMSTOMJ-OAQYLSRUSA-N 458.484 4.118 0 40 JIAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)COc4cccc(C(F)(F)F)c4)CC3)CO2)O1 2037850014 HLQPCNFXEOTCGT-TXTKFYIRSA-N 485.543 4.191 0 40 JIAB O=C1NCCOCCCCN(Cc2nccs2)[C@@H](Cc2ccccc2)COc2ccccc21 2037988838 KVWUNPUCKSHUNA-QFIPXVFZSA-N 465.619 4.176 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 919379 BWAJMBSPBXFXCU-UHFFFAOYSA-N 494.569 4.209 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 941341 SMNNXDVKUWPFIR-KRWDZBQOSA-N 451.475 4.471 0 40 JIAB biogenic Cc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1 1016798 XHAVSSOQDPFMCH-HXUWFJFHSA-N 458.547 4.249 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1373501 FSSKNAUOBOMCMF-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376227 JETORTYPJNVMSH-MHZLTWQESA-N 497.530 4.250 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(C)c1 2691469 ATINGLLARSOESE-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB COc1ccc(N(CCC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3449135 SEJOTVASMIIJIE-UHFFFAOYSA-N 482.558 4.265 0 40 JIAB CC[C@@H](c1nnc(SCCCn2c(=O)[nH]c3ccccc32)n1Cc1ccccc1)N(C)C 3568377 YFLVERCOGPGLSO-FQEVSTJZSA-N 450.612 4.165 0 40 JIAB CCc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 3571223 GYZKDAJILDNTRF-UHFFFAOYSA-N 471.604 4.449 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C2CCCCC2)cc1OC 3571480 ZBHLDEGNGMGFQX-UHFFFAOYSA-N 456.568 4.469 0 40 JIAB CC(=O)N1[C@@H](c2ccccc2OC(=O)c2conc2-c2ccccc2Cl)C[C@]2(C)CC(=O)N[C@H]12 4108742 MKNJYWSTMMLIER-UKDVSSAZSA-N 479.920 4.360 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cc(Br)ccc2OC)ccc1NC(=O)C(C)C 5944573 TVVSQOCZNUPMCR-UHFFFAOYSA-N 480.384 4.188 0 40 JIAB Cc1ccccc1N1O[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]1c1ccco1 6142153 WNFAMPZKOSCDDN-HSALFYBXSA-N 453.292 4.402 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](CCSC)C(=O)NC2CCCCC2)cc1 6924810 JWNKZHYCAWEULR-QHCPKHFHSA-N 483.634 4.248 0 40 JIAB COc1cc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc(OC)c1OC 8591009 YNJHDRAZSHMGGN-AREMUKBSSA-N 481.932 4.373 0 40 JIAB CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)Nc2ccccc2)CO1 8769949 KMBZINGBGVIURW-UHFFFAOYSA-N 467.591 4.220 0 40 JIAB Cc1cccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)OC(C)(C)OC4=O)[C@@H]3C2)c1C 8773656 PZBSRCJXVGIVDO-NRFANRHFSA-N 454.954 4.031 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc(=O)c2c1 8868968 IULVFYUGMKLXFY-QGZVFWFLSA-N 454.548 4.225 0 40 JIAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 8968228 DZTOKNVGBZNRPA-NRFANRHFSA-N 479.620 4.260 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 9227372 KNOQIMJPLSEKMW-IBGZPJMESA-N 471.623 4.159 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9491333 BHRDMPSWCNQSOZ-UHFFFAOYSA-N 480.952 4.110 0 40 JIAB COc1ccc(C)cc1[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9515518 ADEVEONWNVCQJB-SFHVURJKSA-N 496.585 4.457 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)nnc1-c1ccccc1 9613787 QZYHHAHOEXQQRR-UHFFFAOYSA-N 480.619 4.142 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1 9703328 LDMGIHAQMNNLKR-UHFFFAOYSA-N 484.361 4.431 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc32)cc1 9738632 WEWABRWYBJBZOZ-UHFFFAOYSA-N 450.516 4.118 0 40 JIAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)N1CCN(C(=O)c2cccs2)CC1 9952846 GYFRFICWKKNLMM-UHFFFAOYSA-N 480.640 4.497 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cc(Br)ccc4OC)c3)nn12 10010249 GFHDXNIGDLFHMJ-UHFFFAOYSA-N 488.367 4.447 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(Br)cc1 10076590 MKFRCENZNUSLEA-UHFFFAOYSA-N 492.374 4.112 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1OC 10131111 LOWVPDXYIQPWMZ-WFSQQTBHSA-N 488.924 4.210 0 40 JIAB CC1(C)C[C@H](n2c(=O)c3c4c(sc3n(CC(=O)c3ccccc3)c2=O)CCCC4)CCO1 12322497 KTWXXYHPMZDZHI-QGZVFWFLSA-N 452.576 4.117 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCC3 12498455 YGGIQNIVFCIRMG-UHFFFAOYSA-N 457.621 4.331 0 40 JIAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 12530607 SSQPDBSPIZBAGZ-ROUUACIJSA-N 486.977 4.148 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC[C@@H]3CCCO3)n2Cc2ccco2)cc1 12679330 CEGJUYRRMNXGSP-IBGZPJMESA-N 454.596 4.271 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnccn1 12716096 DBOSPGYOGXDJQC-RUZDIDTESA-N 472.545 4.038 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1OC(F)(F)F 12756709 LSAWZWOUPWZXLJ-UHFFFAOYSA-N 456.486 4.331 0 40 JIAB CC(=O)Nc1ccc(CC(=O)Nc2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1 12769930 PZXNNCREXMNSJM-UHFFFAOYSA-N 457.939 4.280 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)N3CCC[C@@H]3C(=O)Nc3ccc(Br)cc3)cc2C1=O 12934216 HMRPNUMHDSCWFY-HXUWFJFHSA-N 498.377 4.089 0 40 JIAB COc1cc(NC(=O)CN(CCOc2ccccc2)CCOc2ccccc2)cc(OC)c1 13117939 IPZJJLYWWYPWLB-UHFFFAOYSA-N 450.535 4.102 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C(=O)N1CCCc2ccccc21 13131689 ZHCHMQLYOSSHMP-QGZVFWFLSA-N 482.533 4.151 0 40 JIAB COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 13146579 GZCHQBUGYHLBKE-NDBXHCKUSA-N 452.510 4.079 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c(OC)c1 13583553 ZPIJRSXTKILHQR-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCN2CCCCC2)cc1)c1cccc(Cl)c1Cl 13681347 IMKYHJYTFWVASI-UHFFFAOYSA-N 484.449 4.175 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(NC(=O)c2ccco2)cc1 14109274 OEVAVTWKXYBAPD-UHFFFAOYSA-N 470.323 4.314 0 40 JIAB C[C@H]1[C@H](C)CCCN1S(=O)(=O)c1cccc2c(S(=O)(=O)N3CCC[C@@H](C)[C@H]3C)cccc12 15240447 PADXEBZWMAZOEB-WTGUMLROSA-N 478.680 4.458 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16009920 KPDRMPVLXMQCKG-XQNUDUSMSA-N 490.774 4.386 0 40 JIAB COc1ccccc1NS(=O)(=O)CCCCCCCCS(=O)(=O)Nc1ccccc1OC 16248144 WEDXNZHECADBFE-UHFFFAOYSA-N 484.640 4.228 0 40 JIAB O=S(=O)(NCCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 16487810 FOCLSJSWNHXHEX-UHFFFAOYSA-N 485.414 4.167 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3nc4ccccc4s3)c12 16993126 JJNLDSSCBORCIS-CQSZACIVSA-N 493.570 4.221 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1 17026582 AVQODNIKWZSKNS-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB CC(=O)c1ccccc1OCCOC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 18370362 AZJCMSPOEASXTI-UHFFFAOYSA-N 459.564 4.078 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1C 20010075 WQSRXKHATDPCOC-FQEVSTJZSA-N 476.957 4.324 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573884 JBZNUERCPRFLPI-SANMLTNESA-N 457.555 4.222 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22539529 SMWCKRKBJLRURU-KSFYIVLOSA-N 460.958 4.246 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1OC 22627459 HTAJXXOHVUXYLG-NRFANRHFSA-N 450.564 4.360 0 40 JIAB COc1ccc(C)cc1CN1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 24082675 ODYHQIIYTKZGKN-UHFFFAOYSA-N 467.573 4.209 0 40 JIAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24918678 NEWIHZGYQXUBTM-DEOSSOPVSA-N 481.593 4.465 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26119716 XKKVSLKCZOUFKK-UHFFFAOYSA-N 462.593 4.012 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 27749814 ZHCQVLVRZGUEJE-DXIQSLLYSA-N 462.399 4.498 0 40 JIAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 27936463 FKTVXBPJDPIICM-LBPRGKRZSA-N 463.273 4.022 0 40 JIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc3ccccc3c2Br)c1 29757755 UMFNXRDVTCLKCL-UHFFFAOYSA-N 464.337 4.119 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2ccco2)Cc2ccco2)cc1S(=O)(=O)N1CCCCC1 30471932 GJFSYGKQJPFSKI-ZRDIBKRKSA-N 484.574 4.298 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 30752846 NNOTWAPMKFPVCN-IBGZPJMESA-N 468.575 4.085 0 40 JIAB Cc1ccc(CNC(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 32616077 IWAFVMDBPRCVRV-JOCHJYFZSA-N 488.613 4.313 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nn1cnc2ccccc21)c1ccccc1Cl 32855781 MGXTXBWXPDIZFB-JOCHJYFZSA-N 457.921 4.282 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccccc1Br 34713996 OEUFTEDXDNTUTL-UHFFFAOYSA-N 487.803 4.295 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1Cl 34744651 BHHRLVIZTOEYIX-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCCCCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OC 36392623 SJOCXLQYSUPSHU-OAQYLSRUSA-N 496.652 4.222 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 39986138 GMMLGBNFCQZAHS-UHFFFAOYSA-N 466.603 4.325 0 40 JIAB COc1cccc(CNC(=O)c2ccc3c(=O)n(-c4cccc(C)c4)c(N4CCCC4)nc3c2)c1 48990457 QTIJHUBSJQQPKZ-UHFFFAOYSA-N 468.557 4.233 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1 57316444 BIQRYEXNRNZJEA-UHFFFAOYSA-N 464.591 4.254 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cc(F)ccc2F)nc2ccsc2c1=O 57487662 GVIRAUQSELIKLB-UHFFFAOYSA-N 459.499 4.465 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 57643190 BSTXAHUCTPIFFY-UHFFFAOYSA-N 486.526 4.352 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(SC)c3)c2c1=O 65113534 VZCCPDWGNKTTQB-UHFFFAOYSA-N 462.575 4.262 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)cc1OC 67209394 DLUDBHKYSOHKGT-UHFFFAOYSA-N 495.626 4.224 0 40 JIAB CC(C)(C)c1noc(-c2cccnc2-n2cnc(C(=O)NCCc3ccc(Cl)cc3)c2)n1 71768624 ZIMAOOCKSPMLQW-UHFFFAOYSA-N 450.930 4.241 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89942374 OZBNHGXPJFBWIR-QZTJIDSGSA-N 464.031 4.187 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1 96335933 JEFXFJHXEMMCQA-QPPBQGQZSA-N 471.465 4.120 0 40 JIAB CCOc1ccc(CC(=O)N2CCC[C@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OCC 98212284 YPMHJTKIQDQKEW-IBGZPJMESA-N 481.549 4.457 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2O1 222553533 FZQTZRJAEDJNIH-FQEVSTJZSA-N 488.606 4.160 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c2ccccc12 222591362 YCSFDDPDUQTJAT-UHFFFAOYSA-N 492.553 4.113 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223279120 BDFHWGPPSMSYNT-LEWJYISDSA-N 470.440 4.169 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 223497419 IEJYEHOXZVYIQP-IBGZPJMESA-N 462.612 4.232 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 223956455 DRMFBEFPZTTZAR-LJQANCHMSA-N 453.004 4.005 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 224645272 RQKXXIPPSCITNT-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1OC 224650772 IRMKFDRYWKHFHN-UHFFFAOYSA-N 482.602 4.217 0 40 JIAB COc1ccc(C(=O)Nc2c(F)cccc2F)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758801 YRJDHSZXXITAGZ-UHFFFAOYSA-N 464.465 4.331 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224934704 LQHDKPATWAAFNB-LJQANCHMSA-N 462.015 4.121 0 40 JIAB CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1 225198122 AEQATBZZAHPTQR-UHFFFAOYSA-N 458.624 4.171 0 40 JIAB CN(c1cccc(NC(=S)NCCCSCc2ccccc2Cl)c1)S(C)(=O)=O 225606985 ZAWDEYUSASPBCQ-UHFFFAOYSA-N 458.074 4.346 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 253618425 DVOGOCFWCLXQJE-UOUVBWGTSA-N 474.607 4.423 0 40 JIAB CCCn1cc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)cn1 257227384 FPAXAFWDFFEXKC-SANMLTNESA-N 489.060 4.165 0 40 JIAB CCOc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 260790372 BWYQDNZRBDDVDI-IBGZPJMESA-N 470.566 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 260841749 CERNFAWJYLTTOM-XMMPIXPASA-N 485.005 4.272 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)cc1 408547788 MXCVJNFSDMJAMQ-UHFFFAOYSA-N 495.582 4.264 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1C 408560318 OMFALIOJTTVVIQ-UHFFFAOYSA-N 484.662 4.276 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 408622270 BTFVEVRFCXAWOS-HNNXBMFYSA-N 452.960 4.090 0 40 JIAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2cc(OC)c(O)c(OC)c2)C(=O)O)n[nH]1 408631309 HIMRKGLWAHENPX-PXNMLYILSA-N 463.899 4.074 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccccc1 408645703 HVQAGVMCLHMUTK-IKRAPHRESA-N 495.362 4.287 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408667957 SKQOCSLLVYXDLM-UHFFFAOYSA-N 452.429 4.395 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CSCN2C(=O)OCc2ccccc2)ccc1I 408739127 XYIHCEAJNBPRIU-KRWDZBQOSA-N 482.343 4.250 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408823180 FCBJXQPJQVNTRP-LZFGFETMSA-N 490.625 4.284 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409025286 PEFUVFGWLICNSM-UHFFFAOYSA-N 466.559 4.430 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 409124242 ARBSROCSJGQWSZ-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 409131584 WCAIJIBSJYJSSB-INIZCTEOSA-N 492.630 4.469 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)Nc1ccc2c(c1)OCCO2 409195194 NLLGUXSAKPZSOP-REZTVBANSA-N 465.314 4.440 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 409347241 NNEVDPVKLONSNA-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(C)cc1 409388456 ITVONLIFCBZFKW-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC[C@H]2C(=O)Nc2ccccc2F)c1 584906622 GAMHLGPIHDNBBN-QHCPKHFHSA-N 452.507 4.177 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(-c3ccccc3C(=O)O)o1)c1cn(C)c3cccc(c13)N2 604405316 QWGOZSVCDBTHKC-XMMPIXPASA-N 467.481 4.337 0 40 JIAB biogenic O=C(NCC(F)(F)F)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 641968653 QNXLNSNSJJHKDP-QGZVFWFLSA-N 455.436 4.124 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc(N)nc3)CC2)C1 643573875 OKWRYNKROMLGTN-UHFFFAOYSA-N 464.654 4.650 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)N(c3cc(Cl)ccc3C)S(=O)(=O)c3ccccc32)cc1 1889252085 TVZDWKLFLSBJDD-UHFFFAOYSA-N 485.949 4.431 0 40 JIAB CNC(=O)[C@@]1(c2cccc(-c3cnc4ccc(Cl)cn34)n2)CCCN(C(=O)OC(C)(C)C)C1 2037844079 NRHDFKGNPBFHJS-DEOSSOPVSA-N 469.973 4.064 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2cccc(F)c2)Cc2ccccc21 2037885090 XOFZWPYSLWLZJT-UHFFFAOYSA-N 462.587 4.350 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1OC 915869 YIBQOZHUKIAGHV-UHFFFAOYSA-N 490.541 4.166 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccccc3F)cc2c1 918521 UYYHMYWFSIRXBX-UHFFFAOYSA-N 456.495 4.050 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1Cl 941738 PNNIOBRMUFUZOW-OAQYLSRUSA-N 497.334 4.383 0 40 JIAB CCN1C(=O)N(c2ccc(Cl)cc2)[C@@H](n2oc(=O)n(-c3ccc(Cl)cc3)c2=O)C1(C)C 1056057 XYGWWWIPDLVSHJ-KRWDZBQOSA-N 463.321 4.138 0 40 JIAB C[C@@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c(C(N)=O)c2C1 1518490 UAJNDNCSQFTTEU-OAHLLOKOSA-N 483.615 4.049 0 40 JIAB CCOC(=O)c1c(N[C@H]2OC(=O)c3c2ccc(OC)c3OC)sc(C(=O)OC(C)(C)C)c1C 2203221 BDZROBKRZBMJAE-SFHVURJKSA-N 477.535 4.487 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)cc1 2659518 SXRZVJRICAASBB-UHFFFAOYSA-N 451.331 4.472 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1 2691397 BCTLLTUDIOQSSC-UHFFFAOYSA-N 464.518 4.175 0 40 JIAB C[C@@H](Nc1nc(CN2CCCCC2)nc2sc3c(c12)CCCC3)c1ccc(S(N)(=O)=O)cc1 3448814 RMGJEMOCUWJPCT-MRXNPFEDSA-N 485.679 4.377 0 40 JIAB COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cccnc2)cc1 4217098 DSYNMAGEJOOLTQ-RPWUZVMVSA-N 477.586 4.057 0 40 JIAB in-man C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccnc1 8706838 SWIBLPHBVLQTDW-IBGZPJMESA-N 475.570 4.316 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 8791616 KAZXLFVXZATPTP-PLLQJDMFSA-N 498.627 4.228 0 40 JIAB biogenic O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(OC(=O)c2ccccc2)cc1 8927340 PIXULKPWMWOFKF-LJQANCHMSA-N 477.900 4.338 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 9155854 VUNPCBYDRWOKQB-UHFFFAOYSA-N 498.004 4.222 0 40 JIAB CC(C)Cn1c(=O)c(CCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc21 9186329 AAWNBKYYVGTCPP-UHFFFAOYSA-N 468.985 4.114 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1cccc(OC)c1)S2 9239433 YLMWVBOITGJKRJ-NHCUHLMSSA-N 453.568 4.036 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9304944 KGTREFVQMBLZLQ-FQEVSTJZSA-N 455.559 4.295 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(OC)c3)[C@H](c3ccco3)C2)cc1 9382201 LVUFDFMCRCAZMW-NRFANRHFSA-N 453.520 4.041 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1 9426767 FWKGHKMBHNOGGO-UHFFFAOYSA-N 491.548 4.327 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)O[C@@H]1CCOC1=O 9465439 VQFVPALDBGUBRI-UFUQCMIWSA-N 453.292 4.174 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccc(OC)c(OC)c3)nnc2-c2ccccc2)cc1 9562208 BYJWHEFQZXXXRV-UHFFFAOYSA-N 490.585 4.369 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9592479 MDWJKXWNLGLJGA-UHFFFAOYSA-N 477.615 4.459 0 40 JIAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)n2-c2c(C)cccc2C)no1 9670982 WFCJTLZLJZXVMJ-UHFFFAOYSA-N 483.619 4.390 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 9886314 LARGPUJHPQKPGP-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3C)nc2O)cc1 9908984 AIVWVUBGRGYJIT-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB CC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 10078365 NEPHZOXBTKUMTE-GHTCIJBCSA-N 461.650 4.321 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187011 KDNRZPFEXUKVAO-GOSISDBHSA-N 453.545 4.348 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1F 10280656 URYDDCRCUJSIBT-UHFFFAOYSA-N 476.570 4.210 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 10445781 PTAYTPIAVMHPKI-QGZVFWFLSA-N 477.542 4.056 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N23)c1 11766859 SVPCZEQXXFIDEQ-VWNXMTODSA-N 467.481 4.358 0 40 JIAB biogenic CCOc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11914666 NLRPRJOVAVRSFP-LJQANCHMSA-N 474.966 4.223 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)NCc1ccccc1 12140597 JAHCDDLPSWORTR-UHFFFAOYSA-N 493.532 4.188 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)CCCCC3)c(=O)n(-c2ccccc2)n1C 12461638 ITALRMQXQXRHOG-IBGZPJMESA-N 498.583 4.486 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)n1Cc1ccccc1)N(C)C 12550832 KVOCPHAYIUASCZ-IBGZPJMESA-N 472.014 4.041 0 40 JIAB CCCn1c(/C(Cl)=C/c2cccc(OC)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12551927 IPIVMVBGNDWSTB-HKWRFOASSA-N 475.998 4.213 0 40 JIAB CCN(C(=O)CSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1F)[C@H]1CCS(=O)(=O)C1 12604342 NNWHYWRJLSESBA-IBGZPJMESA-N 487.622 4.115 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nn1-c1ccccc1F 12777361 IPLPYBQQCCBKKR-UHFFFAOYSA-N 496.848 4.063 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 12800686 DIVNQHYTBKASQY-VGOFRKELSA-N 490.691 4.117 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NC(=O)c1sc(C)nc1C 12821243 GKTBVRAIZOOPIU-UHFFFAOYSA-N 451.957 4.475 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13023817 NPXAVYYZVQSRJU-SANMLTNESA-N 498.587 4.108 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)cc2)cc1 13072703 GZAYFJFCUJLFHF-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cc(Cl)ccc3C)CC2)cc1OC 13504028 FJGCFOQIEHRXJG-HSZRJFAPSA-N 485.032 4.319 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c(C)c1 13672865 GMAQADNVCIKJAP-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13677502 NUZNALYKLTYLJQ-CQSZACIVSA-N 457.379 4.183 0 40 JIAB CC(C)(C)SCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13680187 LRQRKNMIQRASPS-HNNXBMFYSA-N 467.484 4.183 0 40 JIAB COc1cccc(NC(=O)[C@@H](NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2)c1 14184977 RRTGTTFXQLBSOV-SANMLTNESA-N 493.629 4.339 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(NC3CCN(C(=O)OCC)CC3)c2c1C 14185134 HKEJNDDMRKGYIS-UHFFFAOYSA-N 489.642 4.195 0 40 JIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 15880215 SBMIQQNDVJLDEP-UHFFFAOYSA-N 496.658 4.128 0 40 JIAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 15981936 IRNIGHMRSVCMLU-UHFFFAOYSA-N 479.558 4.010 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc21 16162892 RGBGGMBNJKBAAK-UHFFFAOYSA-N 481.574 4.091 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 16309324 MTMKUMJWSKPCRK-UHFFFAOYSA-N 456.951 4.139 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(Cc2nnc(NC(=O)c3ccccc3C)s2)s1 16362623 ZPIIJBOXNGPSIC-UHFFFAOYSA-N 450.549 4.102 0 40 JIAB Cc1ccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)nc2c1 16689538 MKZHSUBBUFHYBD-SFHVURJKSA-N 479.562 4.069 0 40 JIAB CCCCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OC 16732585 JVTMYOQSBZXZSJ-HSZRJFAPSA-N 490.622 4.494 0 40 JIAB COc1cc(-c2c/c(=N/[C@@H](Cc3c[nH]cn3)C(=O)O)c3cc(Cl)c(C)cc3o2)ccc1O 17043334 HPJMLMDISRNTQE-PTXYPZRJSA-N 453.882 4.096 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1 17306684 FSFQZXUZRDIVPU-UHFFFAOYSA-N 483.937 4.082 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cc(S(=O)(=O)N4CCCC4)cn3C)c2n1 18228674 HRZCJNNBUPNNAN-UHFFFAOYSA-N 468.362 4.192 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1cccc2nsnc12 19077352 WNLABRUQJYWNBN-UHFFFAOYSA-N 459.556 4.180 0 40 JIAB COc1cc([C@@H]2CC(=O)c3cn4nc(SCCC(C)C)nc4nc3C2)cc(OC)c1OC 19816878 WLCXNBJKFVTUES-AWEZNQCLSA-N 456.568 4.201 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 20023955 ZZINUJZRHMIJMD-HXUWFJFHSA-N 466.603 4.026 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20041196 FJAQXUXPRZDENP-QFIPXVFZSA-N 452.576 4.466 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 20457409 ATMMDLQQBXYHOF-OXQOHEQNSA-N 483.030 4.415 0 40 JIAB CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)CNCCN(C)C 22037733 QYTLGHWFFIOPDG-UHFFFAOYSA-N 451.592 4.349 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232193 VHQFBATYWDXPTP-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OCC 22533136 XMZPVSKRJJNQDB-FQEVSTJZSA-N 488.650 4.212 0 40 JIAB CCc1ccc(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 22955469 NDDZYSLYMKZVSH-LJQANCHMSA-N 465.619 4.045 0 40 JIAB O=C([C@@H]1CCCO1)N1CCN(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 32759313 SZGHEXHXUOXMRH-QHCPKHFHSA-N 450.970 4.016 0 40 JIAB Cc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 33320881 GOLNSFYKUMDWRM-DHIUTWEWSA-N 455.558 4.301 0 40 JIAB CC(=O)Oc1ccc(-c2cccc(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)c2)cc1 34689890 CYOWKZDZPGLGCE-OEAKJJBVSA-N 487.537 4.140 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313438 OIZFBSUOCQTLTJ-VWLOTQADSA-N 455.514 4.037 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 35999885 ZKKAPMGNPOCOSN-UHFFFAOYSA-N 472.948 4.206 0 40 JIAB COc1cc(OC)cc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3cccc(OC)c3)n2)c1 38487240 FMWUHNQASGSHDZ-UHFFFAOYSA-N 487.559 4.316 0 40 JIAB O=C(c1cnn(-c2ccccc2)n1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 38534208 WVWLSSVPPFPASC-UHFFFAOYSA-N 454.456 4.188 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 38752497 VWADMBUGTGSOFT-RUZDIDTESA-N 464.587 4.308 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 44841370 KARBTQXLFCNUJK-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)ccc1Cl 44884593 HBVKMVRNTLWCKX-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CC[C@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1ccc(C)c(Cl)c1 46047600 BPWQNWGUOUSJSP-IBGZPJMESA-N 483.981 4.360 0 40 JIAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3cccc(F)c3)CC[C@H]1CC(=O)O)=NCC2 49590427 ZDTMQMIXRIHTEO-WMZOPIPTSA-N 483.540 4.223 0 40 JIAB biogenic,in-vitro Cc1ccc2nc(COc3cccc(C(=O)Nc4ccc(-c5nnnn5C5CC5)cc4)c3)cn2c1 58054534 PZBIDQZKXSJQIO-UHFFFAOYSA-N 465.517 4.462 0 40 JIAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)Nc1ccn(CCc2ccccn2)n1 58439633 FZTOEVQIWXALGM-UHFFFAOYSA-N 453.955 4.391 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 67216181 OWTMKTDNZGNZOX-UHFFFAOYSA-N 469.519 4.104 0 40 JIAB O=C(Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O)Nc1ccccc1F 67225375 AGYVSLNKERNLGD-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)NCc2ccc(C(C)C)cc2)c(=O)c1CCO 67301475 YJSDOFCUSILQAS-UHFFFAOYSA-N 487.522 4.212 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(OC)c(F)c3)nc3ccsc3c2=O)c1 67689968 SMIUZKJRBMEMQL-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB Cn1c(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)nc2ccccc21 84314034 QKODVOAEZHKRNT-BUKVSMQUSA-N 450.970 4.316 0 40 JIAB N[C@@H](Cc1ccccc1Br)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 90677483 PRNNBQPZBUMLMF-XZOQPEGZSA-N 480.358 4.375 0 40 JIAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)ccc1OC(C)C 96117167 IVODNNWHUIIYIG-QRWLVFNGSA-N 461.584 4.289 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccnc5cc(Cl)ccc45)CC3)C2=O)cc1 100210892 WGWNGLHKTJHUMD-XMMPIXPASA-N 478.980 4.131 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)NCc1cccc2ccccc12 222775666 OKUJPSOHVHSUDK-UHFFFAOYSA-N 474.582 4.322 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(F)cc3)c(C)c2)cc1 222809002 AQHJPCFFKWGHQA-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1Cl 222972452 ADHCFPBVVVQCFQ-CYBMUJFWSA-N 471.754 4.174 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C 224087650 JLFKSKPGMBMWII-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 224761195 DBBZLAOJRILVIV-UHFFFAOYSA-N 483.030 4.043 0 40 JIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225739103 RNQRIELKZZMGFV-UHFFFAOYSA-N 468.556 4.089 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 226048544 YJPAZTNXRJPSSE-KRWDZBQOSA-N 495.439 4.368 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500336 DHDICBDYNLDILM-XXBNENTESA-N 496.612 4.179 0 40 JIAB Cc1cccc(-c2cccc([C@H]3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1 257205704 BAGOKJSGUUSMJH-DEOSSOPVSA-N 455.606 4.224 0 40 JIAB Cc1cc(C[C@H]2CCC[C@@H]3CN(CC(=O)Nc4c(C)nn(Cc5ccccc5)c4C)C[C@@H]32)ncn1 257234420 GTKXYNBFTQNNNM-DGWZTRNLSA-N 472.637 4.176 0 40 JIAB C[C@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN(C(=O)CCCn4cccn4)C3)C[C@H]21 257269425 MPXFNMCYHLZYAK-CNVJREJJSA-N 481.593 4.066 0 40 JIAB COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCN3CCC(C)CC3)CCCO2)cc1 257282524 OUBSNTDFEOSMBG-HHHXNRCGSA-N 454.586 4.441 0 40 JIAB COC1(COc2ccc(C)cc2C)CCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 257299322 RPOCLRAUCJYXBF-UHFFFAOYSA-N 468.638 4.074 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)c2ccc(C)cc2)cc1 260810873 KSOKDGLYUKRZAO-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260912134 AIXWHJKUQUSJOB-ZEQRLZLVSA-N 458.624 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(F)cccc2F)cc1C 408552099 OEQLORLDCSHDKE-UHFFFAOYSA-N 474.529 4.154 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 408563683 WOVLKQZEESGCBH-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 408584514 QRNFQOWYMYBYRU-GOSISDBHSA-N 479.042 4.467 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C(/Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634111 PEUMCFXCBGBGAJ-KTZOAPACSA-N 454.895 4.490 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1Cl 408644268 SGSLOSCDMLYSCR-HBGVWJBISA-N 480.948 4.287 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408658694 KACNCNWBTSUQHE-RXDCQRPESA-N 488.584 4.496 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408659564 STOPWNKSRHXRJW-OAHLLOKOSA-N 493.343 4.095 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408660871 LUFGAGJDFXIRBB-HMXCVIKNSA-N 490.556 4.032 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc1 409020038 YSBCJOWJRBPZHU-UHFFFAOYSA-N 455.536 4.079 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O 409202929 UJLDJCPVQVUHIR-DEDYPNTBSA-N 456.520 4.049 0 40 JIAB C[C@H](C(=O)Oc1cccc2cccnc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 409205761 JVPCEAQUCKNQQJ-ZPADEACNSA-N 474.516 4.421 0 40 JIAB O=C1N/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1c1ccc(Cl)cc1 409235848 COHBSYNZXRQZNQ-AWNIVKPZSA-N 475.069 4.401 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 409350823 VYDNSOUNVHAOOX-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB O=C(N[C@@H](CCCCc1ccccc1)c1ccccc1)C(=O)N1CCO[C@H](CC(F)(F)F)C1 1615055987 XHWDTJAQXCWUHH-YADHBBJMSA-N 462.512 4.437 0 40 JIAB COc1cc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2cccs2)ccc1-n1cnnn1 934112 SVSCMUIDPQWEKH-UHFFFAOYSA-N 497.646 4.421 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)[C@@H]2COc3ccccc3O2)cc1 1351766 ZCFYPPVWVNLHNO-IZZNHLLZSA-N 486.524 4.407 0 40 JIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3c2ccc(Cl)c3C)cc1 1624419 KZYIIXMGQAFKGJ-SQJMNOBHSA-N 451.906 4.472 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 1917090 FXUFQSVCHAUQHC-GOSISDBHSA-N 463.317 4.186 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)c1 2130464 QJGYFTJVOHERBQ-LADGPHEKSA-N 467.481 4.358 0 40 JIAB biogenic Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1 2291609 HSYVZLGFEUIMKM-ZDUSSCGKSA-N 456.333 4.372 0 40 JIAB COc1cc(/C=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)ccc1OCc1ccccc1 2351883 UEBKJXDFYZEVNK-HAHDFKILSA-N 455.539 4.262 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(Cl)cc3c2=O)cc1 2693243 VQASZSSQZQHYAJ-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)n1 3350721 DXXXGIICOVAXJC-OAHLLOKOSA-N 480.623 4.297 0 40 JIAB Cc1cc(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c(C)n1Cc1ccccc1Cl 3420454 MWKMKLLTRNVDAG-UHFFFAOYSA-N 463.921 4.012 0 40 JIAB O=C(c1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccc2cccnc12 3653996 KUKATPWUGLBTBP-UHFFFAOYSA-N 462.508 4.438 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 8791800 NGOOMVFRDKJENK-UFHJKHQZSA-N 479.646 4.443 0 40 JIAB O=C(c1sc2sccc2c1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9154909 XIFLAOVAOYPAAW-UHFFFAOYSA-N 467.446 4.478 0 40 JIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2C)cc1 9261532 BEVNNUBWLFLNRW-UHFFFAOYSA-N 453.593 4.340 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(Cl)cc1Cl 9283437 FDANDWXQZAATDH-UHFFFAOYSA-N 490.320 4.166 0 40 JIAB Cc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 9392260 SLAZIFWOYMSAEV-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)c1 9405215 WRMBYTMEDRDGOB-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)C1 9416973 YDNRQUBTVMXQOA-GFCCVEGCSA-N 451.520 4.247 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9467149 ABMRZXIQEMRCPM-MRXNPFEDSA-N 472.617 4.164 0 40 JIAB O=C(NC1CCCCCCCCCCC1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519387 QMJVTTZTOBTUJV-UHFFFAOYSA-N 481.637 4.472 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9728576 WEDDWIHFQHOHIC-GFCCVEGCSA-N 473.352 4.355 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc3n2CCCCC3)cc1 9812338 BPGRCPXXLUFKGM-QFIPXVFZSA-N 461.591 4.483 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1 9934084 OMCVKVWFVWLZMU-DEOSSOPVSA-N 488.544 4.245 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cs1 9985068 LVHJFSGMIRSQQA-VWLOTQADSA-N 479.602 4.059 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)COc1ccc(Cl)cc1Cl 10119979 HEVNXJXQKUVUDC-UHFFFAOYSA-N 450.307 4.186 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C(=O)c2ccccc2)c1 10186801 NDEOMBAIEWVKQO-UHFFFAOYSA-N 468.600 4.327 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cc(C)cc(C)c2)c2ccccc21 10272438 DUCMMGKFEOGBLH-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2ccc(Br)cc2)cc1 10541238 DHGBPAYVOQROQU-KRWDZBQOSA-N 465.413 4.211 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1 12768047 BXEJYXVZHDFCMA-FYYLOGMGSA-N 458.002 4.056 0 40 JIAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12806420 PCUHYECMRAHCQY-JKSBSHDWSA-N 496.658 4.156 0 40 JIAB O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCN(Cc3cccc4ccccc34)CC2)C1 12854115 SXPFGQYLJFJOJK-XMMPIXPASA-N 459.565 4.176 0 40 JIAB COc1ccc(CCCN(C)C(=O)Cc2csc(-c3ccc(OC)c(OC)c3)n2)cc1OC 12887343 KPWFKAULYLDQHP-UHFFFAOYSA-N 470.591 4.478 0 40 JIAB Cc1ccc([C@H](NCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)cc1 12920806 PEZOMQQOILXIKJ-DEOSSOPVSA-N 469.632 4.159 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc(-c4cccs4)no3)o2)c1 13028090 XSSAIQFUDODZIZ-UHFFFAOYSA-N 477.593 4.171 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)cc1 13507121 HMRXPDYWERYJFM-SANMLTNESA-N 489.572 4.160 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C)ccc3OC)C2)cc1Cl 13567122 UBTXFAGOLBVXCO-MRXNPFEDSA-N 466.987 4.095 0 40 JIAB CN(CC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc2ccccc2c1 14129253 PIQAWBGTMHLXPT-OAQYLSRUSA-N 465.600 4.434 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 14230898 VSQWSLIIKHXJMS-HNNXBMFYSA-N 464.012 4.024 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccncc2)cc1 15321355 OWBDGPKXVZUVKF-QHCPKHFHSA-N 492.576 4.193 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc2c(c1)NC(=O)CCS2 15598674 WWRAROHMHSNPCX-UHFFFAOYSA-N 471.579 4.007 0 40 JIAB COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 15846528 SFYVNOVPFXZICP-UHFFFAOYSA-N 468.575 4.128 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1 16042545 JNICWLUKFOTQGL-LEAFIULHSA-N 465.553 4.104 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Oc2ccccc2)cc1Cl 16188456 BFANSGJZALYZCK-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 16362843 QYNZQBZOYTWQJW-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc(C(=O)O)cc1 16525646 BXPFQIPHDXQOQS-UHFFFAOYSA-N 452.513 4.023 0 40 JIAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)nnc32)cc1 17307729 GVLCQJOPDJUSRE-UHFFFAOYSA-N 479.484 4.458 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)C(C)(C)C 18097003 MUCKZIZNUJMHAC-NAVOZUGXSA-N 486.568 4.177 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 20047981 SPWUAROPAXZZIS-UHFFFAOYSA-N 478.920 4.228 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)c(OC)c1 20152615 OFAJJDDPQXXDCN-UHFFFAOYSA-N 491.363 4.345 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)n1 20493540 VYEPQMFVROPICZ-UHFFFAOYSA-N 477.011 4.420 0 40 JIAB Oc1c([C@@H](c2cccc(Br)c2)N2CCC(O)CC2)sc2nc(-c3ccco3)nn12 22852061 WWHFAXXWICPOCA-MRXNPFEDSA-N 475.368 4.065 0 40 JIAB COc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 23469509 SYJVZADRYXQECM-CYBMUJFWSA-N 492.241 4.404 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)c2cccc3ccccc23)cc1 24831757 DDFYKSLPDBXIII-GOSISDBHSA-N 452.576 4.321 0 40 JIAB COc1ccc(N2C[C@H](C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2=O)c(OC)c1 25278291 WYJQOZHDBQFLAI-DLBZAZTESA-N 465.575 4.073 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(Br)ccc1OC(F)F 25328889 UUEISAWHNGYJOT-UHFFFAOYSA-N 474.298 4.412 0 40 JIAB COc1ccc(C(=O)Nc2c(-c3ccccc3)nc3sccn23)cc1S(=O)(=O)N1CCCC1 25739854 IDHHJFQUBSADKP-UHFFFAOYSA-N 482.587 4.108 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)CCOc4ccccc43)cc2)cc1 30764133 MSGMDFTXFSAJCC-UHFFFAOYSA-N 459.502 4.092 0 40 JIAB COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccc(Br)cc2)cc1 31809627 LRDWRDXROKGQNF-IBGZPJMESA-N 455.312 4.138 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)n2)cc1 32578847 FQYLYUWEBOAXDU-UHFFFAOYSA-N 470.529 4.140 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 32832341 RBRFEIIUCMJKMI-IRXDYDNUSA-N 489.016 4.279 0 40 JIAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 32853778 CGYBSQYLNDJXOU-QHCPKHFHSA-N 472.532 4.119 0 40 JIAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccccc3N3CCc4sccc4C3)cc2C[C@H]1C 32915906 LXGVZPOVHIKBEZ-MRXNPFEDSA-N 467.616 4.409 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(OCc4ccc([N+](=O)[O-])cc4)c3)C2=O)CC1 35084808 QPDDSFCOCOQIES-HYARGMPZSA-N 495.557 4.469 0 40 JIAB O=C(COc1ccccc1-c1nc(-c2ccccc2)no1)N1CCN(c2ccccc2F)CC1 35528330 JMYXSZSCYSHSCD-UHFFFAOYSA-N 458.493 4.270 0 40 JIAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@H](C)c1ccc(Cl)s1 40081530 HPESYRCZEUBQSK-VDAYMNBPSA-N 459.058 4.291 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2)S(C)(=O)=O)c1 44872033 KSHCGBSGFQMNQQ-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB COc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)n1 48987486 NFWDXCDNKPWUSE-UHFFFAOYSA-N 480.933 4.033 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)cc1 51317331 LJOFZOISOMDIFD-UHFFFAOYSA-N 463.939 4.244 0 40 JIAB CC(C)n1ncc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1C(F)(F)F 62620839 RFBBUUBRHOAQKN-UHFFFAOYSA-N 482.894 4.144 0 40 JIAB Cc1cc2nc(SCC(=O)N[C@H](C)CCc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237446 PPILYXJPFOTRDS-MRXNPFEDSA-N 464.566 4.391 0 40 JIAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccccc1Cl 67255336 SXVZSHZJESPQRV-UHFFFAOYSA-N 460.346 4.129 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(C(C)=O)c3)nc3ccsc3c2=O)cc1 67689870 SUIXJLRAHOSPPT-UHFFFAOYSA-N 479.583 4.448 0 40 JIAB Cc1oc(-c2cccs2)nc1CC(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 98003832 PVAYBDTZWKSRBS-LDADJPATSA-N 453.545 4.107 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)[C@H](C(=O)c2ccccc2)c2nccn2C)cc1OC 103615001 NLPGITMESBPZTE-QFIPXVFZSA-N 473.485 4.132 0 40 JIAB CC[C@H](NC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 107324319 SMHWWVLHDQNFLY-JKXTWKSPSA-N 464.404 4.153 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 108266426 SPBONKPFSQDAFP-ZDUSSCGKSA-N 461.950 4.138 0 40 JIAB CC(C)c1ccc([C@@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 112000017 DECNIYJBENTGJD-LJQANCHMSA-N 464.327 4.416 0 40 JIAB COc1ccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222545390 FMKXYXRHJIYERO-CQSZACIVSA-N 457.379 4.066 0 40 JIAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 222786263 TWXKXHXSNDBHPS-UHFFFAOYSA-N 464.587 4.140 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 223047689 CKUWIRIEOQZYAE-SFHVURJKSA-N 467.791 4.343 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223181609 WQSGEKFJUHGDEH-GOSISDBHSA-N 483.996 4.050 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 223687092 LGZGUKTXVWGIOT-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1C(=O)N1CCCC1 223709222 USKANVMVTLWNCA-UHFFFAOYSA-N 476.664 4.299 0 40 JIAB CCOc1ccc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1OCC 224449073 NVKDXIDNAVLQPW-UHFFFAOYSA-N 483.030 4.308 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)cc1 224772916 BAIRZUGPAJYQSE-UHFFFAOYSA-N 493.629 4.046 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)cc1 224814534 TZAGCPLEVCKPSY-UHFFFAOYSA-N 488.556 4.302 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224815356 OJRKAPASLOHVRE-UHFFFAOYSA-N 466.559 4.361 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 224836892 HJLYJMAEABBXMW-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225292967 PGQQTEIPACNIQM-MRXNPFEDSA-N 460.502 4.337 0 40 JIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 225659632 AVWQLQHTSWELAR-KRWDZBQOSA-N 462.637 4.329 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2c(ccc4ccccc24)O3)cc1OC 225824577 XMVMZNGPEIBQEP-UHFFFAOYSA-N 467.543 4.046 0 40 JIAB CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1cc(C)ccc1C 225932301 BBGNTHLJLFGYCC-UHFFFAOYSA-N 489.041 4.134 0 40 JIAB COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253412457 RBAIGGOCXMRNLH-OAQYLSRUSA-N 488.540 4.053 0 40 JIAB biogenic CN(c1cccc(Cl)c1)[C@H]1CC[C@@H](C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC[C@@H]1O 257261583 LHYUWGXJZFSYKH-VSDWSMLSSA-N 493.069 4.499 0 40 JIAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1 257266530 MDJZULPFNZSLTR-HHHXNRCGSA-N 461.537 4.062 0 40 JIAB Cc1ccc(Oc2cc(F)ccc2O[C@@H]2CCC[C@@H](NC(=O)CCCc3cn[nH]c3)[C@H]2O)cc1 257267786 MISURGZDARVPCQ-WHSBFGAESA-N 467.541 4.449 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 260801522 ZZMHXYJNHFZDAY-HOTGVXAUSA-N 485.433 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSc3ccccc3)cc2)cc1OC 408546936 HMQWNHWQECLACC-UHFFFAOYSA-N 486.615 4.051 0 40 JIAB CC(C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408586208 ARRCFHNAPOMKJN-UHFFFAOYSA-N 450.866 4.063 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408648103 JOOOQAVYCNDLGC-HBXLWWENSA-N 452.938 4.390 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 408968699 BJDMRJMKZBUCGO-UHFFFAOYSA-N 460.405 4.190 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(OC)c1OC 409363002 UAIWCDPJYOCFLO-YBFXNURJSA-N 456.520 4.004 0 40 JIAB CCOc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 409411499 HVKQHRHDOHSSSN-UHFFFAOYSA-N 460.571 4.426 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 409411565 JHXZSISXFDLTQY-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CC(C)c1nc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n[nH]1 524734981 WYDQWJXIHGSXLA-HSZRJFAPSA-N 472.549 4.242 0 40 JIAB CC[C@@H](NC(=O)c1c[nH]c2ccc(Br)cc12)c1ccccc1OCC(=O)N(C)C 590501087 AQMFGELBJYPSMM-GOSISDBHSA-N 458.356 4.279 0 40 JIAB Cc1ccccc1CN[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382602 UIEXIZFKSWMEAY-MOUTVQLLSA-N 471.523 4.161 0 40 JIAB biogenic,in-vitro CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)c2ccncc2)CC1 643566964 MYSZVQVHRSVXCZ-UHFFFAOYSA-N 475.568 4.019 0 40 JIAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCn1nnc3ccccc31)CCOCCO2 643574096 BPHBOOUDCQDJLQ-UHFFFAOYSA-N 484.600 4.412 0 40 JIAB COc1cccc(C(=O)N2CCC3(CCCCOCCN(C)Cc4ccccc4OC3)CC2)n1 643579717 IDPDVEJZGAPXTD-UHFFFAOYSA-N 467.610 4.024 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 915090 JXXQKGCZFQMZGU-UHFFFAOYSA-N 452.507 4.067 0 40 JIAB CCOC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc(C(C)=O)c1C 1067905 DAHFOZPNYSXSIC-UHFFFAOYSA-N 487.315 4.058 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl 1364045 AUOWTZYFVXSFNA-OAHLLOKOSA-N 469.028 4.002 0 40 JIAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCCCO)CC(=O)N32)cc1 2153887 OTCMIULFPSDPRU-SHQCIBLASA-N 459.590 4.139 0 40 JIAB biogenic CCOC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1-c1cccc(C(F)(F)F)c1 2724019 RXUWRXFNZIUYTG-UHFFFAOYSA-N 482.459 4.010 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1-c1ccccc1 3215556 OWVSKSDNWXENGT-UHFFFAOYSA-N 455.561 4.050 0 40 JIAB CCc1ccc(-n2c(SCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)nnc2-c2ccncc2)cc1 3298223 NAKDZRXRWZAXSD-QHCPKHFHSA-N 499.596 4.022 0 40 JIAB CN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1 3320011 OQAVLZFXYJXHGV-UHFFFAOYSA-N 464.802 4.129 0 40 JIAB O=C(COC(=O)/C=C/c1cccc(Br)c1)Nc1cccc(I)c1 3361413 PTKATFOXYKLDIP-BQYQJAHWSA-N 486.103 4.249 0 40 JIAB Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)c(Cl)c3n2)cc1 4068304 NABSGYZMMIIJFO-UHFFFAOYSA-N 462.863 4.394 0 40 JIAB CCCCCCOC(=O)[C@@H](CCCCN1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O 4119347 YGNNTLCZRINKLY-HSZRJFAPSA-N 490.556 4.241 0 40 JIAB CC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 8399300 UNJORIFKJZOSAA-VZUCSPMQSA-N 479.146 4.120 0 40 JIAB Cc1sc2nc(COC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)[nH]c(=O)c2c1C 8692326 ZQZPJDLBOQFIKL-KRWDZBQOSA-N 482.389 4.406 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc21 8725733 HZUVTTUKZKTTSD-SFHVURJKSA-N 477.586 4.278 0 40 JIAB CC1(C)CC(NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)CC(C)(C)N1 8790176 WYWNIVVOBLWGKZ-LADGPHEKSA-N 456.590 4.063 0 40 JIAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C3CC3)s2)c1 8825067 DICKGVQVXXOTBB-UHFFFAOYSA-N 462.984 4.142 0 40 JIAB COc1ccc(CN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 9013332 LJCCHLSNMWTDRW-HSZRJFAPSA-N 493.560 4.374 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)c1 9116505 FKWVOYAKPUPGQZ-UHFFFAOYSA-N 471.538 4.318 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)c2c1C 9120082 KRPAVZYLWCEEKM-UHFFFAOYSA-N 484.603 4.341 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 9128294 OAGBBXQKVUXZTQ-SFHVURJKSA-N 458.514 4.228 0 40 JIAB Cc1nc2cc(C(=O)N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2n1-c1ccccc1 9201223 NVUGVWDYQNFGIW-UHFFFAOYSA-N 492.576 4.010 0 40 JIAB C[C@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1 9253672 JZPXZHCNEITHJI-LBPRGKRZSA-N 455.363 4.358 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1Cl 9373556 WAZVNGAGDZXZQQ-UHFFFAOYSA-N 458.970 4.012 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)cc1 9408653 YSRSVZLQFZSWCP-NUNROCCHSA-N 474.607 4.423 0 40 JIAB CCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 9409294 CAHCZCVYRZEFBP-VWLOTQADSA-N 465.550 4.143 0 40 JIAB O=C(c1cc2c(F)cccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9478086 OUAOMNIQMDADKH-UHFFFAOYSA-N 468.941 4.202 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccccc2NCc2ccco2)c1 9562565 ODEPIKSSMKSOPS-UHFFFAOYSA-N 499.589 4.026 0 40 JIAB CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2C)c1C 9665568 KMZFYBDOWPSQBK-UHFFFAOYSA-N 497.617 4.240 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(Cl)cc3C)c2)cc1 9716647 JHISFGAWYZQQNQ-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O 9726164 TWPIYVMIBBNBLN-SANMLTNESA-N 454.486 4.083 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1S(=O)(=O)Nc1ccc(C)cc1 9739799 CWQJBCNLRXUADU-UHFFFAOYSA-N 479.558 4.184 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1S(=O)(=O)N1CCCC1 9782393 NILYVBOWMQZNGX-SFHVURJKSA-N 485.631 4.109 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1nnc(-c2ccccc2)o1 9847398 DQMXPJRCBPKWAR-INIZCTEOSA-N 478.530 4.482 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 9908013 XGAGQPVJJXVWGB-HNNXBMFYSA-N 480.392 4.328 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 10015290 UESFKHCCXKFTGR-HXUWFJFHSA-N 452.580 4.452 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1Cl 10325429 CHTGQNWJKUFXPM-JTQLQIEISA-N 451.759 4.449 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3cc(C)c(Cl)cc3C(C)C)CC2)cc1 10567819 CFGZGADXIOLLAT-UHFFFAOYSA-N 479.042 4.429 0 40 JIAB O=C(CS(=O)(=O)Cc1ccccc1)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1 10620238 OKTZUPWACXRHRE-UHFFFAOYSA-N 462.499 4.316 0 40 JIAB Cc1c(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCCCC3 11064954 SOEGWUHUXCHJFT-UHFFFAOYSA-N 493.629 4.131 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 12140110 WUHNLYABKJNBDV-MRXNPFEDSA-N 470.547 4.425 0 40 JIAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2[C@@H]1c1ccc(Cl)cc1Cl 12361544 JWLOULXQQCEUMC-NRFANRHFSA-N 465.358 4.360 0 40 JIAB O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)Nc1ccc2c(c1)OCO2 12414532 XFJNOVIEPZVWSQ-UHFFFAOYSA-N 451.841 4.223 0 40 JIAB COc1ccc(N(C(=O)C(=O)Nc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 12641689 UGVQQTWLCDXSAC-VWLOTQADSA-N 471.557 4.467 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccc(F)cc2)cc1OC 12696520 LMCRINQKYVILSE-IBGZPJMESA-N 468.506 4.439 0 40 JIAB O=C(CS[C@@H]1CC(=O)N(c2ccccc2)C1=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1 12821261 HKZZMLLUCBFWNV-OAQYLSRUSA-N 463.486 4.027 0 40 JIAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)o1 12901791 DIXCRNCXCBFIBV-ZDUSSCGKSA-N 451.907 4.289 0 40 JIAB CCCOc1ccc(-c2csc(NC(=O)c3ccc(=O)n(CCOc4ccccc4)n3)n2)cc1 12929746 DEZWBPFJCHEHPR-UHFFFAOYSA-N 476.558 4.487 0 40 JIAB O=C(Nc1ccc(-c2nccs2)cc1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 13109465 GQIDVMXZQMGIAC-SFQUDFHCSA-N 453.589 4.461 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13496048 BNINDMHWWGGBLN-SANMLTNESA-N 455.562 4.368 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500248 RZFFPHJVQSFXQC-GMAHTHKFSA-N 466.630 4.265 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 13506240 DKJKKJNCIXFIHF-DEOSSOPVSA-N 479.602 4.208 0 40 JIAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)NCc2ccccn2)cc1 13682252 RXFLXPQCMZBUEZ-UHFFFAOYSA-N 464.374 4.285 0 40 JIAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14111086 FHDKNDWUNRSLPA-WOJBJXKFSA-N 487.478 4.462 0 40 JIAB CCc1ccc(NC(=O)Cc2nc(-c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)cs2)cc1 14168066 RLLIZFWNFQWLFA-LJQANCHMSA-N 457.621 4.332 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 14224041 UVFPJZTWLOPGHD-UHFFFAOYSA-N 487.422 4.421 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(C)c(Cl)c2)C(C)C)c1 15910528 YFOXJCMRMHIOBI-NRFANRHFSA-N 480.030 4.072 0 40 JIAB Cc1cc(SCC(=O)OCC(=O)Nc2ccc(I)cc2)nc2ccccc12 16035453 VKNUDTIQQBGHFP-UHFFFAOYSA-N 492.338 4.422 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(Cl)c3)co2)s1 16047775 KFADQDOJTRNCSP-UHFFFAOYSA-N 451.913 4.005 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 16293318 ADABPJCCJMZXQG-FQEVSTJZSA-N 452.576 4.312 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(OC)c2)nc1C 16741992 CUZXJCMTEANWNF-GOSISDBHSA-N 480.473 4.242 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 16841808 VKOLZYJYVLKGQB-UHFFFAOYSA-N 482.540 4.364 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243516 IVAOHKSTAYTWCT-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB COC(=O)c1ccc([C@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(C)CC2)cc1 19312330 FDIBHDXOTQQTTN-JOCHJYFZSA-N 467.591 4.334 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868668 ZISYZULLWMLOQE-UHFFFAOYSA-N 475.369 4.322 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1cccc(Br)c1 19931120 YKNBTHFCTDIXRM-JTSKRJEESA-N 487.419 4.216 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccc(CN2CCOCC2)c1 19933034 CXUNBRUYIFXAJV-UHFFFAOYSA-N 485.993 4.225 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20010729 HPXMQTQIJVHLGY-LJQANCHMSA-N 487.021 4.459 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1cccc(C)c1 20066255 VQOKDYZWNZFPGT-UHFFFAOYSA-N 462.506 4.267 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1 20411629 BNPLWLYAGOGPQK-UHFFFAOYSA-N 489.572 4.317 0 40 JIAB CCc1ccc(CN(Cc2cccnc2)C(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)cc1 21440158 BLMKWFFORUVLQJ-UHFFFAOYSA-N 451.592 4.173 0 40 JIAB CCc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 21599751 LNXGRVCUVIFXPK-XDJHFCHBSA-N 478.618 4.145 0 40 JIAB C[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCCc1ccccc1 21644644 XXGFKJWYNKKQLW-JPYJTQIMSA-N 468.582 4.498 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 21810379 PYLWIQGFMJMBHC-UHFFFAOYSA-N 452.555 4.173 0 40 JIAB C[C@@H](c1ccco1)N(C(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1)c1ccccn1 22809091 OMGZRDRNFGJVLW-SFHVURJKSA-N 456.949 4.379 0 40 JIAB Cc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22928501 JXXCMZFWNVSAAB-AREMUKBSSA-N 474.609 4.123 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1 22934094 GGINXORFXBJLHH-UHFFFAOYSA-N 463.409 4.195 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@H]1c1ccc(OC(F)F)c(OC)c1 23218995 DILXJWOQLJSUFV-IBGZPJMESA-N 476.432 4.103 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)N(C)C)c1 23236781 BWEZXIWVBXTWAD-RTWAWAEBSA-N 466.409 4.176 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCC(c4nc5ccccc5s4)CC3)[nH]c(=O)c2c1C 23828545 DHXRQJJUKBSQAR-UHFFFAOYSA-N 468.604 4.459 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(CC)cc3)s2)NC(=O)N[C@@H]1c1ccco1 24013743 MNHWOOVSXJMXEG-GOSISDBHSA-N 485.591 4.401 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCOCC2)cc1 27989808 HNASKLLKSAWSOE-VWLOTQADSA-N 461.562 4.032 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116672 GEZFGHUFXQTZKB-UHFFFAOYSA-N 474.174 4.443 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc3nc(C)cc(C)n23)cc1 33454145 DATMGSIKFJSZMM-QFIPXVFZSA-N 472.574 4.220 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c2ccccc2O1 41158031 AVQLOAQKTLDQPW-INIZCTEOSA-N 472.950 4.334 0 40 JIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1 44974647 KJGCKZWCWBJYAR-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB CCn1c(CN[C@@H](C)c2cccc3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 57296806 IHJDJPWJECFMCK-IBGZPJMESA-N 478.618 4.081 0 40 JIAB COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57414906 UMGXXEYZHWSUCA-HSZRJFAPSA-N 453.970 4.076 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472994 LGMBWOXJXQMDBC-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB O=C(NCc1ccc(-n2cnc3ccccc32)cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 62588302 OLPVHUACLJEICG-UHFFFAOYSA-N 474.511 4.472 0 40 JIAB CCc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 67218961 SNJALSNLQGMXER-UHFFFAOYSA-N 474.908 4.068 0 40 JIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1 72341507 DZRIDBUMMXXISJ-HXUWFJFHSA-N 457.987 4.092 0 40 JIAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 101026103 NQPPPVRLHXBNOG-DSITVLBTSA-N 474.513 4.241 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4cccs4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 101592363 QPQFCBGRFQUYRQ-YCAMKHIRSA-N 484.533 4.072 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3I)CC2=O)cc1 103717684 XAJLZFIJRQVEPV-CQSZACIVSA-N 464.303 4.072 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@@H](C)c3cccc(NS(C)(=O)=O)c3)c12 106194073 FSTXCTXJKFURJX-AWEZNQCLSA-N 450.520 4.061 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 138955157 WZPQFTPSGAFDHM-JOCHJYFZSA-N 494.588 4.159 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4c(C)cccc4C)cc3)C2)cc1 141101699 OEMPXFSLJRMIFD-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)s1)c1ccccc1 223162564 RZVKIDFHKPLNBS-UHFFFAOYSA-N 464.572 4.182 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2 223221016 IBDDZJPXXHVPFU-VWLOTQADSA-N 472.585 4.433 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 223490814 KYIJQVYFINGLNI-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223563617 UTDWPZSSBZPRKG-HSZRJFAPSA-N 454.592 4.196 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 223598626 BAOVCAICBAQRCA-UHFFFAOYSA-N 496.629 4.319 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 223821847 JNHPBRAWCHOVAP-IBGZPJMESA-N 462.612 4.232 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCO2 223862593 OEMVLAOSEWKTRS-KRWDZBQOSA-N 456.970 4.477 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 224477960 PMEFZVWHMQYDBH-FQEVSTJZSA-N 453.366 4.324 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224631929 JLZNFRYESSWPIZ-JOCHJYFZSA-N 498.476 4.450 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1C 224746183 KFGAJVCCEUJJQF-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 225732306 RAGAGGCFFKLXEF-SFHVURJKSA-N 468.575 4.161 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccccc2Sc2ccccc2)NS(C)(=O)=O)cc1 225957341 LUEOKKYKMFPMMG-OAQYLSRUSA-N 456.589 4.466 0 40 JIAB CCc1ccc(N2C(=O)C[C@H]([C@@H]3C=C(C)[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4C3)C2=O)cc1 253574104 SEMPIQOWRUHQLC-DWVBLMAMSA-N 470.569 4.463 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C(=O)CC(C)C)C[C@@H](Cc4ccccn4)C3)c2)n1 257234524 GTXPYBVPTQBFKY-HSZRJFAPSA-N 473.621 4.074 0 40 JIAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)Cc2ccccc2Br)C1 257236260 HBJNPKUMMUNRFA-JOCHJYFZSA-N 479.802 4.208 0 40 JIAB O=C(CN1CCc2ccccc2C1)N1CCC[C@@]2(CC1)CN(c1cccc(Cl)c1)C(=O)O2 257238557 HLORHVUTMMRPER-RUZDIDTESA-N 453.970 4.106 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 257301202 RXJWSQVQSLAAET-RRPNLBNLSA-N 452.595 4.437 0 40 JIAB COc1cccc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 260811022 MHLZEAWFAHPEDE-AREMUKBSSA-N 466.603 4.456 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408584300 NXIDWUWCBAIGID-MRXNPFEDSA-N 486.977 4.194 0 40 JIAB O=C(NCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408591499 INVWIBFVEWSPBD-FQEVSTJZSA-N 463.386 4.199 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408638457 CJNLKTCLHOXJHG-XOJSTODYSA-N 488.584 4.436 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C 408649563 LHEPSLSBPGJDFV-KDURUIRLSA-N 452.938 4.372 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408654971 RBKAJAYMASBYQR-NDXORKPFSA-N 452.938 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)C2CCCCC2)cc1OC 408895814 VWCIWAXUHRQGLH-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(=S)n1C 409160355 YBLOQRYLHHKUOX-UHFFFAOYSA-N 464.378 4.135 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cc(Cl)c(Cl)cc1Cl 409408993 FNZLZKGODRACIO-UHFFFAOYSA-N 456.178 4.383 0 40 JIAB CCOc1cccc(C(=O)N2CCN(Cc3ccccn3)CCCN(C(C)=O)c3ccccc3C2)c1 643567081 RHVJCSGYUGVOHC-UHFFFAOYSA-N 486.616 4.382 0 40 JIAB COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3OC[C@@H](C)NC2=O)CC1 643571973 VKNLFQTXADRCOH-HXUWFJFHSA-N 450.579 4.228 0 40 JIAB O=C(Cc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2)NCCc1ccccc1 643573300 SJRVCSDJVDHJCL-UHFFFAOYSA-N 499.655 4.269 0 40 JIAB O=C(c1ccc(CNS(=O)(=O)c2ccccc2F)cc1)N1CCC(Cc2ccccc2)CC1 631409 BBAAQOWDOTXAIV-UHFFFAOYSA-N 466.578 4.399 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCC2 1470015 UEPGRXXMHKHNMC-UHFFFAOYSA-N 476.620 4.086 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4s3)c2)cc1 2653137 JWAZGGXDBDUDRL-UHFFFAOYSA-N 453.545 4.382 0 40 JIAB O=C(NCCN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(Cl)cc1 3116672 AKCRTHNRSLFLIB-UHFFFAOYSA-N 462.303 4.351 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656053 BRRBJETZVAHYFU-DEOSSOPVSA-N 471.465 4.290 0 40 JIAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3ccccc3)C2)cc1 4237206 VYKSHTOVVRMULD-PKOBYXMFSA-N 452.601 4.045 0 40 JIAB biogenic,in-vitro CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 6195331 HRNZKAWCSZEEJK-UHFFFAOYSA-N 453.608 4.148 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(Cl)cc3)nc2s1 8605993 LHYMAHYGXLXNBH-UHFFFAOYSA-N 482.949 4.366 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)NCCc3ccsc3)c3c4c(c(=O)oc23)CCC4)O1 8877005 PFJJJLYEZMXWMN-UHFFFAOYSA-N 453.560 4.185 0 40 JIAB biogenic CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCC(C(=O)OC)CC1 8898864 RFGWSGQKJRUVBL-UHFFFAOYSA-N 464.971 4.069 0 40 JIAB CN1C(=O)COc2ccc(C(=O)Cn3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc21 9043986 IPJUAACFCIIDBY-UHFFFAOYSA-N 465.918 4.017 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nc(-c2cccc(C)c2)n[nH]1)c1ccc(Br)cc1 9056738 LIUKMCNUSLPQOJ-UHFFFAOYSA-N 489.395 4.231 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)c1 9152118 OHJRAROXZWKOMV-UHFFFAOYSA-N 470.620 4.363 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2F)c2ccccc23)cc1 9152449 KJZUFWCECGEFFY-UHFFFAOYSA-N 451.458 4.441 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1 9354690 BZXGYKDTLHWKFF-UHFFFAOYSA-N 457.577 4.296 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(C(C)C)cc1)[C@@H]1CCS(=O)(=O)C1 9463048 KWDPTVPOPLKFNE-OAQYLSRUSA-N 450.000 4.367 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 9468626 PLKHTEHHJFEDGG-GOSISDBHSA-N 476.606 4.114 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(-c2nc3ccccc3s2)o1 9535014 UJQRQLAUJINFNE-INIZCTEOSA-N 484.603 4.001 0 40 JIAB Cc1ccccc1CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1 9600066 BRACZANWYHEVDL-UHFFFAOYSA-N 474.633 4.176 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)no1 9605473 OHVRZKUMCWAUAL-HNNXBMFYSA-N 463.519 4.138 0 40 JIAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)NC12CC3CC(CC(C3)C1)C2 9634598 GKVIEIJDSSUPSC-UHFFFAOYSA-N 456.546 4.176 0 40 JIAB CCOc1ccccc1OCCCC(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 9883333 DEJJBOPVWZXMPM-UHFFFAOYSA-N 454.445 4.240 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OCC)cc1 9906245 DPQNJCNPDXWZNN-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2ccc(Cl)cc2Cl)c1 9908034 ZIDIBQCEGDNELQ-UHFFFAOYSA-N 480.392 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccccc2F)cc1 10110674 ZHAWMORXPCPOGT-UHFFFAOYSA-N 454.567 4.387 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c(C)c1 10446652 FMWLMIUTIGLSRH-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccccc1 11378728 GJLAPLSEVMTZTL-IBGZPJMESA-N 476.577 4.151 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3C)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996916 MFYWGZAGJWRBSY-QGZVFWFLSA-N 459.955 4.132 0 40 JIAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1 12420399 BRBPHVKVKWHKJA-DEOSSOPVSA-N 467.447 4.173 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)n2c1 12538899 FKWLJTBEVLEJNG-QFIPXVFZSA-N 477.634 4.115 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)C(=O)NC1CCCC1)[C@@H]1CCCc2ccccc21 12641308 LOPRFPACDQGOLQ-FYYLOGMGSA-N 465.594 4.200 0 40 JIAB CN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 12765897 WKDNHYFKCXLDRI-OAHLLOKOSA-N 459.511 4.137 0 40 JIAB CCCOc1ccccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12775103 VRKLXRCTOHJAIM-KRWDZBQOSA-N 468.579 4.018 0 40 JIAB O=C(c1cc(Br)ccc1Cl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12781834 WFPJTYINXUNSBT-UHFFFAOYSA-N 483.815 4.480 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nnc(Cc2ccccc2)s1 12794262 BOYGCRRFAXMVLT-UHFFFAOYSA-N 456.527 4.297 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1 12812924 JSPXPGNUUMVUIP-FPYGCLRLSA-N 462.424 4.204 0 40 JIAB CSc1cccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)c1 12817901 PAKAXZSZCJQJEC-QGZVFWFLSA-N 457.415 4.113 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 12902719 OKEYAEVZKSQTGH-UHFFFAOYSA-N 484.906 4.076 0 40 JIAB O=C(Nc1cccc(I)c1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12972432 QFKOXHLOOUWWKJ-FRXJQHJJSA-N 478.374 4.437 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1F 13031053 GYGFZFFFVUIABP-SANMLTNESA-N 488.567 4.211 0 40 JIAB COc1ccc(CN(C)Cn2c(=S)oc3ccc(S(=O)(=O)N4CCCCC4)cc32)cc1 13072639 WNYMOTWIVPVMEL-UHFFFAOYSA-N 461.609 4.236 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)N1CCN(C(=O)c2ccco2)CC1 13150020 PXFKYPWMJPWCGT-LJQANCHMSA-N 483.524 4.025 0 40 JIAB Fc1ccccc1[C@@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2F)CC1 13505528 MMYJGHFPTJGBSV-VWLOTQADSA-N 460.532 4.106 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13506991 UFAJOSPKHGQQOZ-RUZDIDTESA-N 477.536 4.290 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1C 13508185 OKQOQUFGSFXILI-AREMUKBSSA-N 488.588 4.245 0 40 JIAB CCCCCOc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)/C=C/C(=O)O)c3)C2=O)cc1 13576429 MQBBRGQGPYZQLU-IWGBCORSSA-N 482.558 4.259 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 13632754 NQSDIDPAMCZRCA-UHFFFAOYSA-N 492.903 4.249 0 40 JIAB COC(=O)C1CCN(C(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 13676675 WAOHNVDHFMYRBN-UHFFFAOYSA-N 492.597 4.107 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019318 QGGLNAGPSBUHKZ-CYBMUJFWSA-N 457.777 4.142 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 14067593 RBEWCTNFZZWGMM-INIZCTEOSA-N 459.531 4.236 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1c(F)c(F)c(OC)c(F)c1F 14276205 XPSGEULUMVBBID-UHFFFAOYSA-N 497.426 4.232 0 40 JIAB O=C(Nc1nccs1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)c(Cl)cc1Cl 15022696 LCZBSASVGPZCGO-UHFFFAOYSA-N 468.387 4.449 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(Br)cc3)co2)s1 16047778 ORMHOCZAUKTTKT-UHFFFAOYSA-N 496.364 4.114 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)s1 16397165 QMCQTRIUJSMSBW-QHCPKHFHSA-N 474.692 4.060 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)CCS(=O)(=O)c1ccccc1F 16577677 YVUJLBVDRJZNNM-UHFFFAOYSA-N 468.499 4.263 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)C3CCN(c4ncnc5c4sc4ncccc45)CC3)c2c1 16842218 BMEUZFGOOWRHEC-UHFFFAOYSA-N 486.601 4.305 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135719 CMCOFTNELVTPGN-UHFFFAOYSA-N 475.459 4.163 0 40 JIAB CCOc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1 20267323 IPUOZHDECXTJJK-UHFFFAOYSA-N 462.575 4.110 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2cccc(Br)c2)cc1 20487398 NYNPQVQANDQTII-UHFFFAOYSA-N 465.413 4.354 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)C12CC3CC(CC(C3)C1)C2 21442654 JIXBKHUTYRGGSM-ASXFNGKXSA-N 465.623 4.051 0 40 JIAB CCOC(=O)c1cc(C)n(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c1C 22321885 JOSDBYSEADMAQT-UHFFFAOYSA-N 451.445 4.288 0 40 JIAB Cc1cccc(-c2nnc([C@@H](C)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)o2)c1 22933001 XONULUCDBQPMLU-QGZVFWFLSA-N 473.499 4.381 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 26093571 DYOYDAOHBYXYDL-UHFFFAOYSA-N 480.590 4.027 0 40 JIAB CCC(=O)N[C@H](Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1)C(Cl)(Cl)Cl 27025751 HLZAPUSSWJFFPX-JVCXIRSZSA-N 496.803 4.058 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCCC2)cc1 28290788 YAVPEPHATFUMBR-IBGZPJMESA-N 471.351 4.131 0 40 JIAB Cc1ccc2ncc(C(=O)N[C@@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)c(=O)n2c1 29955806 BHEVVNKPFBFGPK-NRFANRHFSA-N 477.446 4.417 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 30859134 HZDFSZBQWIMYFB-HXUWFJFHSA-N 466.987 4.317 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)[C@H]2CCCN(c3ncccn3)C2)c2c[nH]c3ccccc23)cc1 32064242 PNXVWYXROOZKPO-XUZZJYLKSA-N 468.605 4.189 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3cccc(Cl)c3)C2=O)sc(C)c1CC 32859576 MYRNDMRJNUECKW-QHCPKHFHSA-N 491.997 4.245 0 40 JIAB O=C(N[C@H](Cc1ccccc1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 35361654 RURVVMKGIKJVQL-RCZVLFRGSA-N 466.578 4.327 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(OC)cc2)nc1O 35377956 BMRFMGDXOZZODC-GOSISDBHSA-N 467.551 4.111 0 40 JIAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)NCc1cccs1 38654904 RIWJDUNYHQHDSO-UHFFFAOYSA-N 453.618 4.119 0 40 JIAB COc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 44792546 BGJZNSUTHSCWBB-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1Cl 44840442 KLLMPGKJOGRKCA-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(OC)cc1 44900852 MOZDLEPQQFVPCN-JOCHJYFZSA-N 460.596 4.150 0 40 JIAB COc1ccc(-c2nc(CCNC(=O)CCCn3nc(-c4cccs4)ccc3=O)cs2)cc1 49342693 PJQSAUQTQQMECP-UHFFFAOYSA-N 480.615 4.243 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c2c1OCO2 66087454 NMSPYIDYNXTLBT-ZDUSSCGKSA-N 470.865 4.049 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)c1OC 67217026 CIXRHHWKYUPWIQ-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB Cc1cc2n(C[C@@H](O)COC(c3ccc(F)cc3)c3ccc(F)cc3)c(=O)c3ccccc3n2n1 69554037 QHPCOPUXTQOFIU-JOCHJYFZSA-N 475.495 4.403 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@H]3[C@H]2c2ccccc2)C1=O 97658185 QBEWJNRUHOQDPH-BGUOJLOMSA-N 498.583 4.256 0 40 JIAB O=C1N[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(Cl)cc2)N1 103400989 XVNBYWYFFIBRGH-VBQJREDUSA-N 451.203 4.079 0 40 JIAB C[C@@H](NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222687665 PDWFOXQOGWMYOI-QGZVFWFLSA-N 484.549 4.054 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1NS(=O)(=O)c1ccccc1 222689165 YOHBQGHYVMCFBJ-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 222838923 YNDAIPHFGNHVQT-RUZDIDTESA-N 462.615 4.315 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223670370 JJHCWEFMBASQCX-QFIPXVFZSA-N 468.594 4.121 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224691777 INAKMKSSMBNZRT-DEOSSOPVSA-N 492.085 4.495 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)s1 225179092 CFDMIHNAJKQCHZ-UHFFFAOYSA-N 476.649 4.485 0 40 JIAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 245230089 LKMFXSOITMMFPV-QDMVCWPOSA-N 470.591 4.089 0 40 JIAB Cc1ccc(N2C[C@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCN(C)CC4)C3)OC2=O)cc1 257215565 CQRTWKFHYACHER-HHHXNRCGSA-N 465.569 4.017 0 40 JIAB Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257244007 IJLZZWLRMFEAKG-NRFANRHFSA-N 481.984 4.089 0 40 JIAB COc1cccc(C(=O)N2CC[C@]3(C2)CN(c2ccc(C)cc2)C(=O)O3)c1OCc1ccccn1 257252759 JWBCAKRJNXZZNX-MHZLTWQESA-N 473.529 4.219 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cccc3cccnc23)CC1 257279516 OGZFJCZHARROEP-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB CN(Cc1cc(Cl)ccc1OCc1ccccc1)[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O 257307368 SYIDNJTXLAZJKY-DGWZTRNLSA-N 459.030 4.355 0 40 JIAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCC[C@H]1c1ccnc(-c2ccccc2)n1 257325936 WVBXXWVMBPSJQC-QHCPKHFHSA-N 462.575 4.051 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(C)cc32)cc1 260793552 LANUTXDVCKFDKH-RUZDIDTESA-N 494.613 4.097 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(O[C@H](C)C(=O)NC)cc3)ccc21 408610120 UXWCPPLKXBMCKV-MRXNPFEDSA-N 451.548 4.129 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)c1 408620850 JZGSIVYNPQROMU-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)cc1Cl 408626254 VLEFEGWYYXBQRN-CQSZACIVSA-N 457.379 4.432 0 40 JIAB O=C(NCCCn1ccnc1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 408629375 AAMSBVGBYFSBOW-UHFFFAOYSA-N 474.586 4.099 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408641428 LIGAQPQOZUOPNZ-OVKJOISISA-N 486.568 4.046 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)OCc1ccccc1 408647271 BNMDETVLJYNEIA-LSSDNNNWSA-N 492.358 4.323 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660862 LSMQQJCQJFKIKT-MMEPBXMFSA-N 486.568 4.106 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccccc2Cl)ccc1Br 408665755 WYKJQTZYJXXLLP-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)N[C@H](C)c3ccccc3)cc2C1=O 408667412 SWCQMBDMAVLLTB-MSOLQXFVSA-N 456.498 4.078 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1 409139172 AWXLJOLNXCEIPB-QGZVFWFLSA-N 459.575 4.499 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(C(F)(F)F)cc1 409193083 BKVVPOXMKWEJHC-UHFFFAOYSA-N 464.465 4.201 0 40 JIAB NC(=O)C1CCN(C(=S)c2cn(CCOc3ccccc3)c3ccc(Br)cc23)CC1 409200464 SJPQIQRYLDMVJA-UHFFFAOYSA-N 486.435 4.356 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 409346600 NFWYSJYQOIUTBD-UOEVCUDDSA-N 468.531 4.082 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1 522254657 XKKJNIPMTFTAOC-RBUKOAKNSA-N 473.602 4.431 0 40 JIAB CN1CCCCCCCCO[C@@H]2CN(C(=O)COc3ccccc3)C[C@H]2Oc2ccccc2C1=O 643582271 PTQDXBFWDXQEIU-CLJLJLNGSA-N 480.605 4.167 0 40 JIAB O=C1N(Cc2cccc(F)c2)[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1ccc(F)cn1)C2 2037873568 XBTJHEVHTFXYNT-PBWSGDRGSA-N 477.555 4.477 0 40 JIAB COc1ccc(OC)c(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3ccccc3OCC2)c1 2037980731 GOZHJEOVTPTDML-SHQCIBLASA-N 482.621 4.388 0 40 JIAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)OCc2ccccc2)ccc1OC(=O)c1ccccc1 956324 NJCXASGTGHAMJX-XMMPIXPASA-N 488.565 4.451 0 40 JIAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(OC)cc1OC 1353645 TZDJGUFUCUWNQQ-UHFFFAOYSA-N 465.481 4.404 0 40 JIAB COc1ccccc1Cn1c(N)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21 2287531 RUWSSZUYXRZDSL-UHFFFAOYSA-N 458.543 4.365 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc1 2444260 LLAOLYJSXRWBPX-UHFFFAOYSA-N 465.510 4.415 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3ccsc3c2=O)cc1 2908678 CNVSBLIUHHQURH-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)CSc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C 3229291 LFUOERZNIQSYBO-GOSISDBHSA-N 475.570 4.300 0 40 JIAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc(Oc2ccccc2)c1)N1C(=O)c2ccccc2C1=O 3323793 KMWJIIMMKFXNMU-DEOSSOPVSA-N 472.497 4.281 0 40 JIAB CC(C)(C)C(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1 4236400 HYEAGPHCHRUCLI-UXHICEINSA-N 457.933 4.464 0 40 JIAB biogenic,in-vitro C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)Nc1ccc2c(c1)OCCO2 8755648 PRZWIMYQWZLYJB-HNNXBMFYSA-N 451.548 4.402 0 40 JIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)cc1 8850587 PRDMPPBLTQOFAQ-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 8965590 LETGIXPJVCIQIW-UHFFFAOYSA-N 464.971 4.318 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)c2)cs1 9048134 UVEQALKSFXSFGV-SFHVURJKSA-N 492.022 4.482 0 40 JIAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)ccc2n1-c1ccccc1 9127808 UCBHMYRIYUQMCT-UHFFFAOYSA-N 460.559 4.371 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)c1 9191865 QIOBXFZGBOPPFR-UHFFFAOYSA-N 467.572 4.119 0 40 JIAB COc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)c1 9282884 JFHMRPYYXBTDTH-DEOSSOPVSA-N 494.569 4.017 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1 9393920 WRHOWYBZNWALGU-QFIPXVFZSA-N 493.610 4.400 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCc2ccccc2)cc1 9428555 YXTWZPQEKYNJAW-VWLOTQADSA-N 487.625 4.307 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 9517754 MLSKEFXNLBUGEB-UHFFFAOYSA-N 461.547 4.340 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 9536838 QWJQBOJZBJPTAT-UHFFFAOYSA-N 495.539 4.154 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)Nc4ccc5c(c4)OCO5)cc3C2=O)c1 9583013 WAHDMSSHTQCKGS-MRXNPFEDSA-N 486.480 4.017 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)Cc2cccc3ccccc23)c1 9634590 IXCRHGYZVMMZHI-UHFFFAOYSA-N 488.993 4.248 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9696796 XTOLWAZEUFTKPY-HHHXNRCGSA-N 456.546 4.236 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nnc1N1CCOCC1 9697730 HPABYMOBDBHPKK-HNNXBMFYSA-N 454.581 4.377 0 40 JIAB COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 9716931 WNSFJQSZGAXTTJ-UHFFFAOYSA-N 489.605 4.300 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c(OC)c1 9855602 VAJIOVWVIVSUKY-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB COc1cc(NC(=O)[C@H](C)Sc2nnc(CN3CCCCC3)n2-c2ccccc2)cc(OC)c1 9877634 JULZSFMJZXPPPR-SFHVURJKSA-N 481.622 4.390 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CC(C)C)cc1 9934104 YGWRJEHGTGNBGN-QFIPXVFZSA-N 453.539 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)nc2N)cc1C 9971193 NWRCTDJIZFYBFI-UHFFFAOYSA-N 496.536 4.258 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 9974766 VJIFYFZPMOUAJX-CQSZACIVSA-N 457.379 4.350 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2C)c1 10112524 CLYDCPSASOELBB-UHFFFAOYSA-N 457.640 4.264 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 10186815 VXTXGEFVOAVBNT-UHFFFAOYSA-N 466.588 4.331 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12 10219132 ZAFSYUKAKRGBAK-UHFFFAOYSA-N 454.957 4.160 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CSc4ccccc4)cc3)CC2)cc1 10287599 NRUQWLHVXZFTCR-UHFFFAOYSA-N 466.628 4.434 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(-c4ccc(F)cc4)s3)CC2)c1 11222610 XTDIHCPIBBZNEM-ZRDIBKRKSA-N 498.601 4.303 0 40 JIAB CC(=O)N1CCc2c(sc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)c2C(N)=O)C1 12378143 CKOGOTPBTTUREU-UHFFFAOYSA-N 476.583 4.281 0 40 JIAB COc1cc(-c2noc(C3CCN(S(=O)(=O)c4cccs4)CC3)n2)ccc1OC(C)C 12415405 IXERZUFQDGAZNM-UHFFFAOYSA-N 463.581 4.162 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1OC 12600240 OFNRIZBDIGFAEU-SFHVURJKSA-N 459.428 4.242 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)C1CCCCC1 12604544 RQCSAVOHLCORIT-GOSISDBHSA-N 487.622 4.240 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2ccc(Br)cc2)sc2c1CCCC2 12616896 HQJUCRVIFQVGSZ-UHFFFAOYSA-N 480.380 4.291 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 12628770 FJVCSNCYOLQFBF-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB CCCCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 12695932 FXYXBZAUHXICRW-QFIPXVFZSA-N 486.663 4.330 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)N2CCC(C(=O)Nc3ccccc3O)CC2)c(Br)c1 12767982 CVXWKSMDHIBJQB-HNNXBMFYSA-N 460.372 4.141 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1 12804723 DGFTZENXJFKDRL-UHFFFAOYSA-N 478.492 4.421 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSCc2ccc(Cl)s2)c1 12807147 KZGIQMZJRKZIJU-UHFFFAOYSA-N 463.046 4.313 0 40 JIAB CCN(C(=O)CSc1nc(Nc2ccccc2Cl)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 12807745 HQCWLBUCGURZMT-HNNXBMFYSA-N 491.038 4.155 0 40 JIAB COC(=O)c1cc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)cc(C(=O)OC)c1 12861906 SRDIPNKKHRSEGR-UHFFFAOYSA-N 451.460 4.085 0 40 JIAB Cc1ccc(CNC(=O)c2nnc(COC(=O)c3ccccc3CSC3=NCCS3)s2)cc1 13011574 QCEQYEWILSWXFJ-UHFFFAOYSA-N 498.655 4.470 0 40 JIAB CC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1 13016199 DKEJRRUVPBBASZ-WQRHYEAKSA-N 493.368 4.428 0 40 JIAB COc1ccc(CC(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1OC 13060182 NNWOGHNQCOBNDC-PDGQHHTCSA-N 495.384 4.406 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 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458.484 4.456 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(COc2ccccc2)o1 14239013 JQGLLGQMAMOJAW-UHFFFAOYSA-N 452.488 4.182 0 40 JIAB COC(=O)C1CCN(C(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)CC1 15018889 QQYFFHNQGFFPNG-UHFFFAOYSA-N 476.558 4.184 0 40 JIAB CN1CCN(C(=O)CSc2nc3ccc(NC(=O)c4ccccc4Cl)cc3s2)CC1 19831953 QIGIYXKTHPRGTA-UHFFFAOYSA-N 461.012 4.068 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 20021926 ZAQLWLDVQOYCBQ-IBGZPJMESA-N 484.643 4.452 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 20050562 ZUQJGQSVXGBOSX-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CC(C)(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308084 APGVLWFWVLPARC-DEOSSOPVSA-N 478.564 4.497 0 40 JIAB O=S(=O)(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(C2CCCCC2)cc1 20436620 NQDSGZRONXHIOD-UHFFFAOYSA-N 490.691 4.430 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 20454397 CXWCKLPKKNKGJU-HXOBKFHXSA-N 470.978 4.482 0 40 JIAB COc1cc(NC(=O)c2cnc3scc(-c4ccc(F)cc4)n3c2=O)c(OC)cc1Cl 20767964 WBHFCNOUTBCOEW-UHFFFAOYSA-N 459.886 4.485 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N(C)Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 22431774 RDYREMDFVJDAPY-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c(C)c1 23126488 IQAXVPJXKZOGOV-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB CCOc1ccc(CCC2CCN(Cc3nnc4n(CC)c(=O)c5ccccc5n34)CC2)cc1 25824328 IIDALZSJMJEZJQ-UHFFFAOYSA-N 459.594 4.308 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2-c2ccccc2OC)cc1 28047391 XHOXFBFJWXGOKM-UHFFFAOYSA-N 474.586 4.403 0 40 JIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 32095320 FGRLLKCYXAAYII-SNVBAGLBSA-N 459.259 4.305 0 40 JIAB O=C(CS(=O)(=O)Cc1coc(-c2cccc(Cl)c2)n1)Nc1ccc(OC(F)F)cc1 32929968 XGJXKFJXNCSHQK-UHFFFAOYSA-N 456.854 4.150 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@@]3(CCCC[C@H]3C)C1=O)CC2 36447026 XPRCKLGRCFQQNO-AKRGNFOKSA-N 463.578 4.110 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)Oc2ccccc21 38860868 GXBFPIGBTXHNDA-OAQYLSRUSA-N 458.923 4.298 0 40 JIAB C[C@@H](NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc2ccccc2o1 39987718 KKXRZSGZRNZEBQ-GOSISDBHSA-N 455.580 4.287 0 40 JIAB Cc1csc2nc(COc3cccc(NC(=O)COc4ccccc4Cl)c3)cc(=O)n12 41085734 SWPRGXBXMLCEHE-UHFFFAOYSA-N 455.923 4.314 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)nc1O 44803256 KNBCPBRRUZQVCI-HNNXBMFYSA-N 451.552 4.247 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 44857329 PXVBUZSRJAJVES-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB CC[C@H](C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44904105 XPKVRLHVWVFLMU-FGZHOGPDSA-N 450.576 4.283 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O 45900333 JLEHRBNVQYEJHX-GFCCVEGCSA-N 491.495 4.319 0 40 JIAB Cc1cc(NC(=O)Cn2c(=O)nc(N3CCC(C)CC3)c3ccccc32)ccc1Br 49004264 FXOMORDCPNHEFY-UHFFFAOYSA-N 469.383 4.342 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1Br 57317120 NKWUIDVWMIQPLV-UHFFFAOYSA-N 474.399 4.405 0 40 JIAB Cc1ccc([C@@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCCc3ccccn3)n2)o1 57773512 VGIJWLHFZNLOAY-BJKOFHAPSA-N 469.589 4.494 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3C)n(Cc3ccccc3OC)c(=O)c21 64817280 NVCVKGMJELCAPB-UHFFFAOYSA-N 491.617 4.326 0 40 JIAB COc1cc2c(cc1CNC(=O)Cn1c(C)c(C(=O)C(F)(F)F)c3ccccc31)OCCCO2 64987028 IIBLBYAHJZFASR-UHFFFAOYSA-N 476.451 4.181 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCCc1ccccc1 65575219 ZZRPBPNSQUMLHQ-UHFFFAOYSA-N 485.975 4.037 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(I)cc2)sc2c1CCCC2 72414574 KFYBNIJLRBHMKU-UHFFFAOYSA-N 491.372 4.209 0 40 JIAB CN(C(=O)CSCC(=O)Nc1ccc(Oc2ccc(S(C)(=O)=O)cc2)cc1)C1CCCCC1 95959458 QJWCPVOAUMJBNE-UHFFFAOYSA-N 490.647 4.345 0 40 JIAB CC(=O)N(c1nc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cs1)c1cccc(C)c1C 96663494 YVTBAOUAXICMNH-CXUHLZMHSA-N 461.590 4.120 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1C[C@H]3O 118930385 RYUNWMNMODIREU-RFBKZBSWSA-N 464.643 4.108 0 40 JIAB Cc1cccc(CN2C(=O)S/C(=C/c3cc(Br)ccc3OCC(=O)O)C2=O)c1 214550452 YZMYWNLBJAGOQS-RQZCQDPDSA-N 462.321 4.457 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1NC(=O)CSCc1ccco1 215693395 CMOKPOZHBSSUTR-UHFFFAOYSA-N 457.479 4.339 0 40 JIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 216494980 PZWWTURMQIKWQW-HDICACEKSA-N 464.031 4.239 0 40 JIAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 222869459 YNBPGIRYLKJDAD-UHFFFAOYSA-N 456.995 4.351 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4Cl)CC3)s2)cc1 223163422 FFZLRGPUPDBIEY-UHFFFAOYSA-N 491.038 4.347 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCC2 223214973 ASJSBEIYGBTXID-QGZVFWFLSA-N 461.027 4.248 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccccc2C)cc1 223541654 HMBFMJTXMUPPOT-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O 223869167 WHDOULCZTSPNPF-QGZVFWFLSA-N 480.999 4.050 0 40 JIAB COCCOc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2CCOC)cc1Cl 224047091 HOCSRKDXAHMGJD-XZOQPEGZSA-N 487.025 4.385 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 224057362 BGEHTHRKKWRJHO-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 224059632 MIJMQXRLYSIYAS-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB COc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccc(C)cc2)cc1 224449338 QJASQEPZQZFSCX-UHFFFAOYSA-N 492.648 4.190 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCC1 224703808 XQWRLHSLIDCEBX-KRWDZBQOSA-N 489.410 4.313 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224791844 XVIFBLAMIMNNAD-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 225158639 ZMIIHKFEFSSLRK-KRWDZBQOSA-N 482.027 4.481 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 225232216 SEKMPFZVPZWVQH-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccc1)Nc1ccccc1 225510308 NJZFICGDCOVXOT-LOSJGSFVSA-N 453.571 4.484 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCSC1CCCC1)S(=O)(=O)c1ccccc1 225762528 ZDUGWLCTHUICLJ-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB COc1ccc(-c2ccc(C(=O)O)o2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 226353517 YTQDCKQQGZPITP-UHFFFAOYSA-N 452.282 4.217 0 40 JIAB CC(C)[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253616924 VWOLFWAZZHIGSN-YKSBVNFPSA-N 494.596 4.149 0 40 JIAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CN(Cc2cccn2-c2ccccc2Cl)CCO1 257234662 GUOJPTQLAKVUHV-DEOSSOPVSA-N 474.388 4.310 0 40 JIAB O=C(Cc1ccccc1F)N1CCC([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)CC1 257291541 QHLCWHZCIVYEEY-VWLOTQADSA-N 476.596 4.428 0 40 JIAB CC(=O)N[C@H](C(=O)N1CC[C@H]2O[C@H]3c4ccc(C)cc4OC(C)(C)[C@@H]3C[C@H]2C1)[C@@H](C)OC(C)(C)C 257312359 UNOKUEUZRDTGIQ-FTUADEMASA-N 486.653 4.169 0 40 JIAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2ccnc2C)[C@@H](c2ccc(OC(C)C)cc2)C1 257333785 YDAWBRMFDHRXTP-AREMUKBSSA-N 460.578 4.073 0 40 JIAB CC(=O)N1CCN(C(=O)c2cccc(Oc3ncccn3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 257337873 YUUWMDOUILPNTF-DEOSSOPVSA-N 460.534 4.102 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2F)cc1 408559408 LYZLCEZXDQKYPM-NRFANRHFSA-N 491.382 4.425 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(Cl)cc1 408618114 CTXZLIGPVDJXET-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(F)(F)F)Cc1ccc(Cl)c(Cl)c1 408620047 JLIQOGINXGHSJZ-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2ccccc2C1=O 408668020 UPLAARHXDOLLLH-GOSISDBHSA-N 463.317 4.330 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408675078 GHPARGOINSEJTG-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccccc2F)cc1 409055626 CQXMVJLHFNIKGJ-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409141478 IBMHVYURNQMKRI-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(CNC(=O)NCC(=O)Nc3cccc4cccnc34)c2)cc1 510514719 NPDOFBVULQOCIN-UHFFFAOYSA-N 467.529 4.233 0 40 JIAB O=C(Nc1ccc(-c2csnn2)cc1)C(=O)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 516312589 OGANKRLEAHTXHV-OAQYLSRUSA-N 486.532 4.190 0 40 JIAB Cn1cc(-c2cncc(C(=O)Nc3cccc(C(=O)Nc4ccc(Br)cn4)c3)c2)cn1 595247302 VRAVTZVTKQWZCD-UHFFFAOYSA-N 477.322 4.144 0 40 JIAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccccc4Cl)CCO3)n2)s1 643550860 PTRFXCOOCFGASK-MRXNPFEDSA-N 450.973 4.006 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3cccc4cc[nH]c34)CC2)COc2ccccc21 643571452 NFXSDIXTKHPJFS-UHFFFAOYSA-N 475.589 4.400 0 40 JIAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCN3CCCC3)ccc2c1 1547211037 JUQAKVCRHBVYKF-UHFFFAOYSA-N 460.530 4.278 0 40 JIAB COc1cc(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)ccc1C 1549174918 WDBJIORYYKPKHM-SANMLTNESA-N 475.633 4.219 0 40 JIAB O=C1COc2ccc(F)cc2CCCC[C@@H]2CN(Cc3ccc(C(F)(F)F)nc3)CC[C@@H]2N1 2037988847 LJPLZWFVFACZLY-QUCCMNQESA-N 465.491 4.352 0 40 JIAB CCOc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1OCC 994350 RSPBXJLDLCIAHP-YBEGLDIGSA-N 463.271 4.433 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(Br)c(Br)c1O 1408318 KXCKNKRSCFMWLS-MDWZMJQESA-N 496.155 4.409 0 40 JIAB O=C(NCCn1nc(Br)c(Br)c1Br)c1ccc(Cl)cc1 2150619 QMGGKWKRWZQMED-UHFFFAOYSA-N 486.389 4.254 0 40 JIAB O=C(Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1 2688351 FLKKCFWLTMNLGS-UHFFFAOYSA-N 492.890 4.435 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 2688515 JWLXHTWJQLJVKB-UHFFFAOYSA-N 488.471 4.138 0 40 JIAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NCCc1ccccc1 2720642 RPVIKYPARQQSBF-UHFFFAOYSA-N 454.555 4.318 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(Br)cc1 4109551 ZOGNWCZVWNFYIN-UHFFFAOYSA-N 454.324 4.257 0 40 JIAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 8295679 WYKYTKODIKMSCH-MLDBQTBOSA-N 458.474 4.085 0 40 JIAB biogenic,in-vitro Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC3(c4ccccc4)CC3)CC2)c1C 8855648 CEGVBSIIQUYSBC-UHFFFAOYSA-N 454.636 4.169 0 40 JIAB CC(C)[C@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 8881148 GLYDACRMUKQJMM-SANMLTNESA-N 465.594 4.012 0 40 JIAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8965868 QTSCJZPKMJIHLW-MRXNPFEDSA-N 470.967 4.440 0 40 JIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 9112251 MYCZTSGJBGDNNB-UHFFFAOYSA-N 450.461 4.229 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)Nc3ccccc3-c3ccccc3)CC2=O)cc1 9222732 ABVDUNFCQBUTNZ-NRFANRHFSA-N 491.613 4.376 0 40 JIAB O=C(CSCc1cc(Cl)c2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1 9245613 NLQLCTLATRZXDJ-UHFFFAOYSA-N 450.963 4.222 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)nnc1-c1cccnc1 9365873 ZBYOPLDXLAEPGG-UHFFFAOYSA-N 484.585 4.495 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9546049 WOBMFOVHZJWCNY-AZUAARDMSA-N 471.648 4.240 0 40 JIAB COC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)ccc1Cl 10314877 KXNBMFPECUTRMN-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 10364394 SLVOILIVPCBNAX-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB COc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 12344986 WUZIAGDYFHNJLJ-STQMWFEESA-N 496.010 4.009 0 40 JIAB O=C1C[C@@H](c2ccccc2F)c2c(n3c4ccccc4nc3n(Cc3ccc(F)cc3)c2=O)N1 12375433 TWVOBJWEKLONFJ-SFHVURJKSA-N 456.452 4.450 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n(CC(C)C)c1C 12538427 OQUXYZXWHIERDU-UHFFFAOYSA-N 485.075 4.325 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1)c1cc2ccccc2o1 12550595 BZLNTPKUGXPBSW-UHFFFAOYSA-N 478.526 4.498 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 12598806 ATVMIUGYYXTXLY-RBBKRZOGSA-N 482.506 4.316 0 40 JIAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N[C@H](c1ccc(F)cc1)c1cccs1 12798446 WSMPUCUCPVIYLD-OAQYLSRUSA-N 487.603 4.445 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)c2nc3nccc(C)n3n2)cc1C 12996228 GERUEWKGFALYAI-UHFFFAOYSA-N 451.534 4.174 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1 13008870 CGSWNWSLJPZILV-LJQANCHMSA-N 492.041 4.170 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(Cl)c1 13031040 SKIPVJKMGCAPLO-RUZDIDTESA-N 490.995 4.417 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13031631 WSRASXXTSRGPNX-QHCPKHFHSA-N 481.647 4.487 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3cc(Cl)ccc3C)CC2)cc1 13031854 LUUJNBHHLUIGKQ-QGZVFWFLSA-N 464.031 4.107 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COC(=O)[C@@H](C)NC(=O)c3ccccc3)n(-c3ccccc3)n2)cc1 13098155 ZLUPZLHUQQBHKD-HXUWFJFHSA-N 482.540 4.148 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498972 VNXPJIGQALUAIC-RUZDIDTESA-N 474.609 4.177 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)c1 13674969 WCOZWNBPKQMVST-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13858211 ZLLHVQOMHIXICU-MRXNPFEDSA-N 478.014 4.295 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 14242329 GFGLPGPZNOJOGX-QGZVFWFLSA-N 451.832 4.059 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c1 14271604 PPFGQEGUJOFMNE-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)ccc1Cl 14411421 VRENFMSNUFLWGA-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 15231057 YPZJCPDLTYCPRO-UHFFFAOYSA-N 496.629 4.183 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(Br)cc4)c3)nc2s1 15772077 VFKKGCTYAZWFLP-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB CCc1cccc(CC)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(Br)cc1 16162309 CPRIYYRBFHTMPE-UHFFFAOYSA-N 453.402 4.223 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)c2ccccc2n3CC)ccc1OC 16681861 ROLXYHAKSOZBJF-UHFFFAOYSA-N 451.548 4.374 0 40 JIAB Cc1nc(COc2cccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C(C)C)cc3)c2)cs1 16708339 HCUSQEBBSXRDIU-UHFFFAOYSA-N 459.593 4.312 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 16741737 XHQUDSJXVYOTDS-SFHVURJKSA-N 462.483 4.108 0 40 JIAB Cc1cc(NC(=O)[C@H](OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2)no1 16815443 NYKWZSFIDFJLQD-LJQANCHMSA-N 458.396 4.275 0 40 JIAB O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19366186 NJOSICCSVABOEX-WUFINQPMSA-N 472.585 4.436 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C1CCCC1 19526612 CXQHSWGMGBHJDI-VWLOTQADSA-N 488.592 4.258 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 19937885 FJIHRKQHPOFNJT-SFHVURJKSA-N 470.616 4.490 0 40 JIAB COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004604 TVJGCHDMCXIZAC-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 20048579 FYFVMKVSZBBJOR-UHFFFAOYSA-N 467.566 4.482 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 20249263 VZZQGYIEVFTSFW-UDZXTKBFSA-N 484.593 4.028 0 40 JIAB biogenic CN(C(=O)COC(=O)c1ccc(Br)o1)[C@]1(c2ccccc2Cl)CCCCC1=O 21577607 MMLKWHSMXMRCBQ-FQEVSTJZSA-N 468.731 4.349 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3cccc(Br)c3)c(C(=O)N3CCOCC3)sc2n1 21758995 IBNVMBMJLVKSJH-UHFFFAOYSA-N 474.380 4.400 0 40 JIAB CC(C)n1cnc2nc(COc3cccc(NC(=O)c4ccccc4Br)c3)cc(=O)n21 21796845 CPTVAFILTTXTOS-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccccc4Cl)cc23)cc1 21867724 ZUONLOBPPBREIL-UHFFFAOYSA-N 459.893 4.242 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 22231751 DJYKJJKASZQVFF-UHFFFAOYSA-N 466.559 4.181 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(C)c1 22232545 KEDDYIVPFAZIKQ-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB CCC[C@H](C)NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22254166 GZNNSKNSFQGLNO-HNNXBMFYSA-N 469.003 4.242 0 40 JIAB COc1cc(CN(C(=S)NC(=O)c2cccc(Cl)c2)C2CCCCC2)ccc1OCC(N)=O 22748227 VWNHTDAPZULSRC-UHFFFAOYSA-N 490.025 4.062 0 40 JIAB CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)CN1CCN(CC)CC1 22912320 UWTOOCJOCPPWHA-UHFFFAOYSA-N 457.640 4.465 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN1c1ncccn1)Nc1ccccc1Sc1ccc(Cl)cc1 24829919 NGNJORJWCDMGRD-IBGZPJMESA-N 468.966 4.432 0 40 JIAB O=C(NCc1ccccc1)C1CCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)CC1 24976846 BYDNFXFFVDDLIS-UHFFFAOYSA-N 465.557 4.103 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2ccc(C)o2)c(C)c1 27747588 DNFKBRDLUKCTLC-UHFFFAOYSA-N 494.573 4.450 0 40 JIAB Cc1c(NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c(=O)n(-c2ccccc2)n1C 28647024 FSAMBPAAIDEDHX-NRFANRHFSA-N 468.557 4.129 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccccc1I 32127775 VFMHABNFHNURCD-UHFFFAOYSA-N 475.315 4.327 0 40 JIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2CC)cc1 32999878 JCQIHPRQLHHBEE-UHFFFAOYSA-N 487.651 4.256 0 40 JIAB O=c1c2cn[nH]c2nc(SCc2nc(-c3ccc(F)c(Cl)c3)no2)n1-c1ccccc1 33292209 XIFIWOHSBHBARK-UHFFFAOYSA-N 454.874 4.244 0 40 JIAB CCOc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 33325860 PFYIWVWJMWUFMR-HXUWFJFHSA-N 453.564 4.178 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)C2CCCCC2)cc1Cl 33635409 XATJAFWYTXIXMR-UHFFFAOYSA-N 465.015 4.331 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 33737495 FFZCLSGJMNVTBK-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(N)nc2N(C)C1=O 34150374 ZWVLMQTXUWMUII-UHFFFAOYSA-N 456.428 4.215 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)c2ccc(Br)cc2)n1C 34688599 BBBQSGKTUYXPKG-UHFFFAOYSA-N 462.369 4.449 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40032904 DFFDEEYBHIQBEB-SJJVXOANSA-N 468.553 4.466 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)c1 43726822 HYEFXUCUMRPYIG-XUJYPJAKSA-N 494.547 4.098 0 40 JIAB CCc1ccc(NS(=O)(=O)c2cc(-c3nn(CC)c(=O)c4c3CCCC4)ccc2OC)cc1 46027808 YSYURWILENFFLR-UHFFFAOYSA-N 467.591 4.181 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)c1 57426169 BADXDRQDKXMBDA-UHFFFAOYSA-N 451.573 4.270 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 57504670 MFVLZNCRHUWNMW-UHFFFAOYSA-N 463.515 4.114 0 40 JIAB Cc1ccnc(NC(=O)CN(C)c2nc(CN3CCC(C)CC3)nc3sc(C)c(C)c23)c1 58229004 INKJPVOFMNKACL-UHFFFAOYSA-N 452.628 4.318 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101184598 DAYQNLSVLIETRN-HFMPRLQTSA-N 494.931 4.417 0 40 JIAB CCOc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 113945017 GUJKKYAFMRDHJE-QGZVFWFLSA-N 485.433 4.250 0 40 JIAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)SC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923073 XFSLRTNEYJQNTE-QMQQAWMISA-N 480.671 4.184 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C)c1ccc2c(c1)CCCC2 223077972 DEIXVYVSNOQQQH-QHCPKHFHSA-N 457.640 4.063 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1CCN1CCOCC1 223155558 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458.624 4.269 0 40 JIAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@@H](O)CC)n1 257272689 NDKWPPCHYSSYPW-SFHVURJKSA-N 468.550 4.421 0 40 JIAB CN1C(=O)C2(CCN(Cc3ccccc3OCCN3CCCC3)CC2)C[C@@H]1Cc1ccccc1 257283563 OYVPEMWZRVKJHK-SANMLTNESA-N 461.650 4.217 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCCN(Cc4ccccc4OCC(=O)O)[C@H]3C[C@@H]21 257295798 QZXIVGIOVHUIQL-GXBNZEJLSA-N 453.535 4.137 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4sncc4c3)C2)cc1Cl 260731145 CTANWKQBXIJFGF-AWEZNQCLSA-N 480.011 4.388 0 40 JIAB COC(=O)c1ccccc1NC(=O)CNC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 408560922 FRMNVCPWOKBWEW-UHFFFAOYSA-N 477.300 4.321 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccccc1Cl 408561770 LAXSLTXLDREFQU-UHFFFAOYSA-N 470.978 4.095 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408638459 CJNLKTCLHOXJHG-XSGJTREJSA-N 488.584 4.436 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1 408662183 NFYCFDXUSKUAJN-QGZVFWFLSA-N 456.498 4.402 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408664399 QMAGWIBEKMZOEZ-SPDQCEQOSA-N 487.339 4.324 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(=O)O)ccc4Br)c3)C(=O)[C@@H]2C1 408685767 RHQBZJIJAIPOBC-DLBZAZTESA-N 483.318 4.245 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 409069249 MFHZGIVJVXTQSA-DQEYMECFSA-O 476.000 4.202 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409071059 OEEIFLTVFPVBMJ-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OC 409389340 ATVPTCSMFCYNPB-OCKHKDLRSA-N 459.365 4.244 0 40 JIAB CN(C)c1cc(OCC2(O)CC(N(C)C(=O)CCc3ccccc3)C2)ncc1-c1ccccc1 521398785 XKSMBFAFXMLAIC-UHFFFAOYSA-N 459.590 4.178 0 40 JIAB CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2Cc2c(F)cccc2Cl)cc1 620046843 HQOTUNOCSWMNKL-KRWDZBQOSA-N 452.979 4.357 0 40 JIAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)Cc2ccccc21 643554396 RIOUJKYTAOSVQL-UHFFFAOYSA-N 475.593 4.448 0 40 JIAB COc1ccc([C@H](O)CN(C(=O)Nc2cc(SC)ncn2)[C@@H](C)Cc2ccccc2)cc1 1663559231 JOPIDUBAUFHAOF-LAUBAEHRSA-N 452.580 4.406 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(F)cc3)cc2c1 914442 JFPBAQZBUMMNRU-UHFFFAOYSA-N 451.523 4.070 0 40 JIAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2C)c1 1338833 GRSYETFHBJTCEV-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc12 1371639 AENLENIGIXZONY-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CSc1nc(C)cc(C)n1 1407234 BKIYZFJCNDHZJL-OAQYLSRUSA-N 492.601 4.360 0 40 JIAB C[C@H](Cc1ccccc1)NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCC3 2387749 WVGJWRBCXWQIBI-MRXNPFEDSA-N 494.016 4.103 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1 3258285 OJKVDLFTCWWQGQ-LJQANCHMSA-N 452.576 4.271 0 40 JIAB CCc1ccc(-n2c(SCC(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)nnc2-c2ccncc2)cc1 3298225 NAKDZRXRWZAXSD-HSZRJFAPSA-N 499.596 4.022 0 40 JIAB C[C@H]1CCCCN1C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 3300218 WHKACARSKNYHLB-LAUBAEHRSA-N 450.564 4.273 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N1CCc2ccccc2C1 3362645 YMQOPAUSPIMYPY-MRXNPFEDSA-N 488.927 4.271 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1cccc(Cl)c1Cl 3370221 ZEIOXPDDZVROBO-UHFFFAOYSA-N 475.394 4.428 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 3378773 AVYZYYIWBLNBRB-CQSZACIVSA-N 451.573 4.457 0 40 JIAB CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 3404161 QJIXFLHFHHTLRJ-UHFFFAOYSA-N 458.527 4.467 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C 3643431 WMWLJGPUUCPAIA-IBGZPJMESA-N 476.510 4.493 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc(OCc3ccccc3)cc2)n2nc(CCCO)nc2N1 6144548 UQZCICHYJUXHOU-SANMLTNESA-N 496.571 4.105 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cc(Cl)c1OC 8751179 WZPZJIDZHBCRFC-UHFFFAOYSA-N 455.736 4.139 0 40 JIAB O=C([C@H]1CN(C(=O)CSc2nc3ccccc3s2)c2ccccc2O1)N1CCCCC1 8848093 MPWYNZIOWYNQCF-LJQANCHMSA-N 453.589 4.195 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)no1 8879333 GUQROGOUNBJGAW-UHFFFAOYSA-N 486.619 4.343 0 40 JIAB O=c1c2nnn(-c3ccc(OC(F)(F)F)cc3)c2ncn1Cc1ccc(Cl)c(Cl)c1 8903473 IBCKOLGVRJDWMV-UHFFFAOYSA-N 456.211 4.231 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccncc3)n2C)cc1 9056799 XPONOYXAVCBMRE-UHFFFAOYSA-N 488.573 4.259 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12 9090939 YQZNITMQWJCGTJ-UHFFFAOYSA-N 458.543 4.334 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cs1 9283661 SNJRZRFMAFBKOV-OAHLLOKOSA-N 461.634 4.488 0 40 JIAB COc1ccc(CCn2c(SCc3cccc(Cl)c3)nc3nccnc3c2=O)cc1OC 9405286 CWRLHROUFOCHJK-UHFFFAOYSA-N 468.966 4.392 0 40 JIAB CCCCOc1ccccc1/C=c1\sc2nc(-c3ccccc3Br)nn2c1=O 9459632 IKYUINZRNDBJPT-AQTBWJFISA-N 456.365 4.307 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3ccccc3C)on2)cc1 9468786 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JIAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OC(F)(F)[C@@H](F)C(F)(F)F 11667040 BLUVZMJOEROUSZ-WBVHZDCISA-N 484.393 4.394 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 11726328 MCLXAZIGWYMGKJ-GOSISDBHSA-N 458.515 4.081 0 40 JIAB O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12409433 WVMATAYMBSRUJM-UHFFFAOYSA-N 480.417 4.331 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2nc(-c3ccc4c(c3)OCO4)cs2)c(OC)c1 12442326 PTVMVZJLPLKFMI-UHFFFAOYSA-N 464.503 4.302 0 40 JIAB CCc1ccc(OC[C@@H](O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 12513754 GBCLXXOCZUVQFG-LJQANCHMSA-N 466.607 4.185 0 40 JIAB CC(=O)c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)s1 12541888 ADKQJIHSEUWGFE-UHFFFAOYSA-N 472.544 4.165 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(OCc2ccccc2)cc1 12645637 YKBPDPSXDMJTOF-UHFFFAOYSA-N 490.531 4.439 0 40 JIAB CS(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)ccc1Cl 12767174 VBDBGQFTJSCODA-UHFFFAOYSA-N 458.971 4.371 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C 12925617 XPHUAIFGFWDBDU-UHFFFAOYSA-N 468.575 4.315 0 40 JIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NS(=O)(=O)c4cccc(Cl)c4)cc3)nn2)n1 13010171 NGAOIPFKLNYZTO-UHFFFAOYSA-N 454.943 4.477 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl 13013803 CIVORSBPSGIXRP-FZKQIMNGSA-N 471.804 4.133 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507409 LGOOPQBSIMHUGT-VWLOTQADSA-N 493.991 4.492 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507563 GIAJHEJQQLDBAX-RUZDIDTESA-N 493.560 4.225 0 40 JIAB CCOc1ccccc1CCCNC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 13667664 ZDRMAUQIMRDYPC-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1 13858184 AJQKPEAJLMJESB-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 14242330 GFGLPGPZNOJOGX-KRWDZBQOSA-N 451.832 4.059 0 40 JIAB CC(C)C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 14355985 OMAGAJMXSFAJNG-NDEPHWFRSA-N 455.558 4.386 0 40 JIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@H]2CC=CCC2)cc1 14818928 CPUDDMQTPKLXAT-IBGZPJMESA-N 486.590 4.193 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2 15092402 LJKMRWJLJDJZLP-KRWDZBQOSA-N 461.027 4.497 0 40 JIAB CN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 16187923 ACKJRUKMHROIGD-UHFFFAOYSA-N 456.178 4.237 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c(OC)cc1Cl 16293398 GYXWMUUEXOGYAR-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(Cl)cc2)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 18137436 KYEDUPXJHYBACL-JOCHJYFZSA-N 466.896 4.462 0 40 JIAB CCOC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)ccc1Cl 20495188 XVCXWGWLZJJFKC-UHFFFAOYSA-N 494.997 4.342 0 40 JIAB O=C1[C@@H]2[C@@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1C1CCCCCC1 20517950 GUNBQMLEIIYJJG-IQXSCUCBSA-N 477.992 4.026 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1 21225497 KGKNSKMHUPYUJF-MRXNPFEDSA-N 456.495 4.119 0 40 JIAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(F)c4)no3)c(=O)c3ccc(C)nc32)cc1 21655077 JXXFGNBJZLDJTH-UHFFFAOYSA-N 485.475 4.208 0 40 JIAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CN1C[C@H](C)O[C@@H](C)C1 22828046 JESCMELLPZCMNK-KBPBESRZSA-N 481.412 4.402 0 40 JIAB COc1ccc(NC(=O)c2cccnc2N2CCCC2)cc1S(=O)(=O)Nc1ccccc1Cl 23982548 CWUFHHWWGXBPMC-UHFFFAOYSA-N 486.981 4.397 0 40 JIAB COc1cc(/C=C/C(=O)N(C)C[C@@H]2COc3ccccc3O2)ccc1OCc1c(C)noc1C 24817876 GCJKWJACSRYFDL-ZAHGZRRWSA-N 464.518 4.191 0 40 JIAB O=C(COc1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27746061 NBSFVDMRTHYXEL-HNNXBMFYSA-N 462.782 4.242 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 29757432 GAYVBWURYNUJCL-DEOSSOPVSA-N 482.512 4.416 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1 30619341 NDLBFHHWKFNIKY-GOSISDBHSA-N 458.440 4.343 0 40 JIAB Cc1c(C)c2ccc(OCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(C)c2oc1=O 32071431 JVUKYSBRJWMKNQ-UHFFFAOYSA-N 455.938 4.261 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)n2)cc1 34839314 KUGQNSVTAHHLED-UHFFFAOYSA-N 455.540 4.484 0 40 JIAB COc1ccccc1NC(=O)COc1cccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)c1 35178267 ISEGXZLHVISJOH-HKWRFOASSA-N 487.537 4.384 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2ccc(C)cc23)c1 35365945 UOALODIRBVRVNZ-AZCYMXHYSA-N 471.557 4.019 0 40 JIAB biogenic CCCCCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OC 36392624 SJOCXLQYSUPSHU-NRFANRHFSA-N 496.652 4.222 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccccc2OC(F)(F)F)c1 40267886 OQXQFJZFSAIVOZ-FQEVSTJZSA-N 490.438 4.283 0 40 JIAB O=C(Nn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccc(Cl)cc1 40397351 NSNUKPNEJZKTHU-UHFFFAOYSA-N 450.285 4.402 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(F)cc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 41104906 DIGLLSFDPKMPRD-IBGZPJMESA-N 464.522 4.158 0 40 JIAB CCS(=O)(=O)c1ccc2oc(=S)n(CN3CCN(c4cccc(Cl)c4)CC3)c2c1 57457826 UYIYZZBZQQVVMZ-UHFFFAOYSA-N 452.001 4.190 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCc2ccc(C)cc2)nc2ccsc2c1=O 57487629 NFYGCSJPASXRGZ-UHFFFAOYSA-N 451.573 4.173 0 40 JIAB O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1 84367305 QAXIKXPTPBMDTE-RZFJZAQRSA-N 496.051 4.262 0 40 JIAB CSCC[C@H](NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O)c1nc2ccccc2[nH]1 96220957 ZHPIYWXVDOJVGL-KRWDZBQOSA-N 469.563 4.002 0 40 JIAB biogenic COC(=O)CN[C@@H](c1ccc(C)cc1)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 97165227 HOLFLRRWXIUETO-VWLOTQADSA-N 478.545 4.125 0 40 JIAB c1ccc(-n2nnnc2S[C@H]2CC[C@H]3S[C@H]2CC[C@@H]3Sc2nnnn2-c2ccccc2)cc1 103028608 VMRLHDCNFOYACF-YRPNKDGESA-N 494.675 4.318 0 40 JIAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 216385960 RTUXLFDQEQZYLA-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222840184 QMEFTHHLIYEUIJ-GOSISDBHSA-N 464.949 4.345 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 223190714 WABOFACNUZSTDA-UHFFFAOYSA-N 474.932 4.217 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccco1 223367537 PMCKVOPKZJBMNH-DHIUTWEWSA-N 458.543 4.425 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223395255 PUICBKMEWVRYSF-IBGZPJMESA-N 498.601 4.094 0 40 JIAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223425091 FAZWEBWAVXIKTJ-RUZDIDTESA-N 450.966 4.151 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1 223483532 ZCMNXUHMVWJPNV-UHFFFAOYSA-N 491.382 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(C)c(C)c2)cc1 223554925 JCQUCMWZSNTZKR-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)c(C)c1 223874628 RWFXMOMEHQGASA-INIZCTEOSA-N 465.363 4.219 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223956518 WWWUNMJGUFQRJL-FQEVSTJZSA-N 453.004 4.005 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)s1 224428053 AMGIMPIIGUJUGR-UHFFFAOYSA-N 461.034 4.119 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224845668 FPLSKTWCZQCYBS-QHCPKHFHSA-N 492.085 4.495 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1cc(C(F)(F)F)ccc1Cl 224847877 MMIPZMDKLQLNAI-UHFFFAOYSA-N 496.910 4.239 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 224900327 HBUKAYJZEUTJCG-UHFFFAOYSA-N 495.601 4.138 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c2ccccc2)cc1 225030275 HBBOBDAUCNLLTR-XMMPIXPASA-N 456.995 4.316 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225510398 WXXOJKXLRSNUJB-QFIPXVFZSA-N 482.577 4.122 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225572002 BYPLLBRCVCVXRP-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015871 GDUKBKUBNONMHM-ZIAGYGMSSA-N 481.544 4.236 0 40 JIAB Cc1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4ccnc(N5CCN(C)CC5)c4)C3)n2)c1 257205705 BAGOKJSGUUSMJH-XMMPIXPASA-N 455.606 4.224 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@@](C)(c3cc(N(C)C)nc(C)n3)C2)c1 257264852 LWGOWEUBAJJQIC-AREMUKBSSA-N 460.582 4.192 0 40 JIAB CN1CCC(Cc2ccccc2F)(C(=O)N2CCC3(CC2)C[C@@H](Oc2ccccc2)CO3)CC1 257293312 QOYSTTLPRXUQIE-XMMPIXPASA-N 466.597 4.309 0 40 JIAB CC(C)c1nccn1-c1cccc([C@@H]2CCCN2C(=O)C2CCN(CCc3ccccn3)CC2)n1 257317945 VLVFCURNIOWRTL-VWLOTQADSA-N 472.637 4.404 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260916497 JEBKTLCZXAPBTP-MQNAVGNWSA-N 463.559 4.500 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1C 408646238 ILHYLTPWJZMJJF-AYPBNUJASA-N 464.949 4.394 0 40 JIAB Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc(Br)c1Cl 408650819 CAMXXSVOSSTQAX-GFCCVEGCSA-N 483.721 4.085 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 408651116 MXYHSHYPWLWQJX-LATRNWQMSA-N 471.340 4.265 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 408656198 MTKFGBVCPXSTNQ-OAHLLOKOSA-N 493.343 4.095 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408673670 XLSIFBGGXPTYJK-YSWUJHBYSA-N 492.959 4.142 0 40 JIAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 408703925 WBDUMBLWCRENEF-UHFFFAOYSA-N 493.994 4.155 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1 409201437 MUVJWCNRPBRFTP-UDWIEESQSA-N 490.965 4.439 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Cl)c1OCC 409362830 SFDAWXGLXKYHBL-LDADJPATSA-N 466.987 4.432 0 40 JIAB Cc1ccccc1-n1cccc1/C=C1\SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409375134 GCKPMJKFGIWGKC-HAHDFKILSA-N 457.555 4.407 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccccc1Br 409376776 BBRXMNZPWRPHRB-UHFFFAOYSA-N 481.412 4.386 0 40 JIAB O=C(Nc1ccc(OCc2ccncc2)cc1)C(=O)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 591740527 PYDUOYIJPNRZLV-NRFANRHFSA-N 454.530 4.487 0 40 JIAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCc3ccc(F)cc3)c2C1 643571125 YQZVDTDYOBPGSX-UHFFFAOYSA-N 483.628 4.325 0 40 JIAB Cc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(O)nc(=O)n3CC(C)C)cc1Br 1615610133 CNQQCOCUMMCUBJ-UHFFFAOYSA-N 471.355 4.354 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)n2CC)cc1 922289 PXJVMBCKXYCJSW-UHFFFAOYSA-N 498.634 4.338 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(OC)cc3)cc2c1 926021 SQHWXKZDCBAJEW-UHFFFAOYSA-N 494.599 4.336 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Cl 1262905 JOPPNFFIGNLYBQ-UHFFFAOYSA-N 482.993 4.331 0 40 JIAB Cn1c(=O)c2c(nc(SCc3ccc(Cl)cc3)n2Cc2ccccc2Cl)n(C)c1=O 1295690 XIHSAGLTNUFDLY-UHFFFAOYSA-N 461.374 4.081 0 40 JIAB O=C(N[C@@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Cl 2137230 NCZWQXNXYILCLJ-JMERFSKESA-N 475.203 4.047 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3cccc(C)c3)c3nc4ccccc4nc23)cc1OC 2302552 HOLBNEPMWHFKEM-UHFFFAOYSA-N 481.556 4.454 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 6193137 ASUWKLKPDHJDHT-UHFFFAOYSA-N 458.672 4.278 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 6193355 MQTMMDRXVWIJSC-LJQANCHMSA-N 466.651 4.316 0 40 JIAB COc1cccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)c1 8609177 LYMJTXMZTUYXKB-UHFFFAOYSA-N 451.885 4.181 0 40 JIAB N=C1S/C(=C/c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)C(=O)N1c1nonc1N 8781390 DFCGKVGIXAERPR-KCTISLKBSA-N 487.589 4.361 0 40 JIAB O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H](Cn2c3ccccc3c3ccccc32)O1 8844671 JRHVBZPVHXACOH-KRWDZBQOSA-N 454.935 4.064 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 8860218 OCPLHCQWGGRULB-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB CCc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 9065321 VUFGYFHBXDXNAH-RUZDIDTESA-N 474.532 4.414 0 40 JIAB C[C@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9126233 KVUCNCNUGMYVBH-KRWDZBQOSA-N 497.646 4.049 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(I)cc2)o1 9200261 CRIXCGPQQBNLNP-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2Cl)cc1Br 9237755 KTAUNBMXGLNGJZ-IRXDYDNUSA-N 494.802 4.409 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccccc2)cc1 9238873 PMDVKGRKFSXGRM-FGZHOGPDSA-N 457.559 4.029 0 40 JIAB COc1cc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCCCCC2)ccc1NC(C)=O 9285272 VPZOAWLXQFOAKG-UHFFFAOYSA-N 451.976 4.488 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1 9368433 NEENKUHNFFCWIC-UHFFFAOYSA-N 479.583 4.304 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc1)n2CC 9393477 JPDOPJARHJJUNU-BGQJIPHFSA-N 487.647 4.283 0 40 JIAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCc1ccccc1 9409202 OFPQHZVILVVTAL-MHZLTWQESA-N 485.540 4.298 0 40 JIAB Cc1cc(C)cc(NC(=O)CC[C@@H]2NC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 9419768 JDMRDGZUJYPOAZ-NRFANRHFSA-N 452.942 4.320 0 40 JIAB COc1cccc(NC(=O)[C@H](OC(=O)C2=NN(c3ccccc3)C(=O)CC2)c2ccccc2)c1 9425419 LLRSWIQNTSVVCV-XMMPIXPASA-N 457.486 4.101 0 40 JIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9478562 PDQPKVVWNODJMM-UHFFFAOYSA-N 496.058 4.049 0 40 JIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9492247 CVQMNKHLPFZIJP-UHFFFAOYSA-N 479.933 4.269 0 40 JIAB Cc1cc(N2CCN(C(=O)c3cc(-c4ccccc4)c(N4CCOCC4)s3)CC2)nc(C(C)C)n1 9494923 UGQYZEHCVHTUSJ-UHFFFAOYSA-N 491.661 4.436 0 40 JIAB O=C(COc1ccccc1[C@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2)N1CCCC1 9596471 ATAYGLZOFARSBE-MHZLTWQESA-N 485.540 4.183 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)c(OC)c1 9689973 SHQYQLUVZBYAQB-UHFFFAOYSA-N 490.965 4.348 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)cc1C 9703916 NRMWHDYFALJDAZ-UHFFFAOYSA-N 488.587 4.319 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc3c(c2)CCC3)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9745842 YABZTEUYUYMSTH-UHFFFAOYSA-N 480.634 4.291 0 40 JIAB Cn1c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12 9789699 LYHSIBWVXLRLNJ-UHFFFAOYSA-N 459.264 4.102 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1 9863007 SOLXDFDSSZBHIZ-HNNXBMFYSA-N 454.581 4.128 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCc4[nH]c5ccccc5c4C3)c2)C1 9899947 PVZQOMNVHMYVIT-HDICACEKSA-N 451.592 4.033 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCCCN(C)Cc3ccccc3)cc2)c1C 9919585 CPNCDENXTGXXNX-UHFFFAOYSA-N 465.619 4.356 0 40 JIAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)c1 10273780 TWILQDVRFKIBHN-MHZLTWQESA-N 474.582 4.027 0 40 JIAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692493 ZGBFWZSTDZAOIL-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(-c3ccco3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)c1 12009265 DMKRLFGITDJBNY-UHFFFAOYSA-N 467.485 4.209 0 40 JIAB CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@@H](C(=O)NCc1ccccc1)c1cccs1 12472162 IVPOTCDYDRMZAZ-ILBGXUMGSA-N 494.613 4.201 0 40 JIAB CN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1 12564806 HZCQCKJJXVCKBX-NRFANRHFSA-N 470.664 4.444 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 12779785 CSDCTOXJMGXQFT-UHFFFAOYSA-N 454.979 4.454 0 40 JIAB O=C(c1ccccc1COc1ccccc1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 12791318 ZFTGPWGQWXCUGW-UHFFFAOYSA-N 460.559 4.335 0 40 JIAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccnc1 12805412 AELFIWLEONTYJW-YOEHRIQHSA-N 496.662 4.471 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)c1cccc(Cl)c1 12820819 AJZFAWXEVPXOEK-KFWWJZLASA-N 471.406 4.282 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Br)cc1F 13000827 YVVWSNGUVXCGIN-UHFFFAOYSA-N 469.376 4.334 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 13032057 IPOTYWSKFJQOHT-UHFFFAOYSA-N 450.564 4.184 0 40 JIAB CC(C)CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13058963 LPWRUMFFIKGXET-UHFFFAOYSA-N 484.540 4.277 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H](C)Cc2cccs2)cc1 13069347 RVLPXQPAMDSVPA-SFHVURJKSA-N 472.632 4.281 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1cc(Br)ccc1O 13547994 QLKPOHSQLPJPOC-VIFPVBQESA-N 454.375 4.009 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688459 OMSAIGPJRQKJCD-UHFFFAOYSA-N 473.447 4.303 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2nc3ccc(C)cc3[nH]2)ccc1C 14359388 BSYPSZXJNHDFHV-INIZCTEOSA-N 460.625 4.330 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)nc12 15357134 GFQRSAFQJKAGNY-GASCZTMLSA-N 489.619 4.232 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccccc1 16096064 ULOGSIQEFRVTPG-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc(-c4ccccn4)cs3)c2)cc1 16954586 ZPJSORIDLBUEPK-UHFFFAOYSA-N 466.544 4.267 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(O)c1 19820619 YJGYXOPDFDYNMM-RPWUZVMVSA-N 455.514 4.100 0 40 JIAB COc1cccc(C2=NO[C@@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1OC 19894442 HLUXBYMANNRPRS-AREMUKBSSA-N 485.584 4.131 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1C 20007013 QPTULZLHRRCLRB-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3F)CC2)cc1Cl 20017480 QKMOADPMEIZKMN-UHFFFAOYSA-N 476.904 4.195 0 40 JIAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1C 20109184 NSRJKCFNKJBAGQ-UHFFFAOYSA-N 466.557 4.040 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 20462290 DRHZPPKJVVDDTE-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(O)c(OC)c2)n2c1nc1ccccc12 20675997 CAUZZHNQEUNBQP-FGZHOGPDSA-N 451.523 4.056 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3cccc(NS(C)(=O)=O)c3)ccc21 21744529 SZYPYDZOHVBKME-INIZCTEOSA-N 479.558 4.370 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1cccs1 22108102 DAXAUNWEVUCPMP-UHFFFAOYSA-N 453.593 4.193 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(F)cc3)CC2)cc1Cl 22536525 YILLBWCBCSBXCN-HNNXBMFYSA-N 468.978 4.156 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 22678333 HJYMUCVJPZJNSS-KOSHJBKYSA-N 495.601 4.279 0 40 JIAB O=C(NC[C@H](c1ccsc1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 22766758 BFNQXBLICASUTI-OAQYLSRUSA-N 457.958 4.395 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c1C 22919385 GAZXGNIILHZVCR-UHFFFAOYSA-N 487.629 4.025 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607867 ZEUYBGXGPDDKLY-UHFFFAOYSA-N 481.549 4.026 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c1 24611901 LQXQSOXNENVULC-UHFFFAOYSA-N 462.615 4.443 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 24868173 HCLRZAOSUDDJQK-GOSISDBHSA-N 452.448 4.278 0 40 JIAB O=C(Cc1coc(-c2ccccc2)n1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24921050 ZAHHAPMLVBOFMO-UHFFFAOYSA-N 462.550 4.491 0 40 JIAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(OC)cc1 26688499 BHADMLJVCYETTM-DTKKNGCVSA-N 485.540 4.490 0 40 JIAB O=C(COc1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 27662981 CSXFKXNQRGMOMY-FQEVSTJZSA-N 488.403 4.197 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1ccc(CSC(F)F)o1 30606495 JJXIQKDWJMTPMJ-DHDCSXOGSA-N 456.467 4.341 0 40 JIAB COc1ccc(-c2csc3c2c(=O)n(-c2ccccc2)c(=O)n3CC(=O)NCc2ccccc2)cc1 32104230 HHOPGOWYBXGJON-UHFFFAOYSA-N 497.576 4.206 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc(NC(C)=O)cc4)cc3)n2)cc1 32578734 CEBBBYIXPIDDFM-UHFFFAOYSA-N 458.474 4.388 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32855398 KWSCLKGLIIRIJH-MRXNPFEDSA-N 479.583 4.121 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)CC2)c(OC)c1 32859736 HWFCZSSZZIXMOO-IBGZPJMESA-N 488.584 4.229 0 40 JIAB O=C(c1ccccc1F)N1CCC(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 32927562 ARGSFPRTDOZDPK-UHFFFAOYSA-N 464.868 4.081 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325601 OODVGWSHKQHPAD-XMMPIXPASA-N 477.630 4.313 0 40 JIAB CCOc1cc(Cl)c(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 34718197 GPZGQLVWHDZBAG-CAOOACKPSA-N 451.884 4.363 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 35213482 XGFJLFFOGCFRDG-RSZPVBOMSA-N 482.558 4.309 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)NCc3ccco3)CC2)c(C)n1CCc1ccccc1 40127327 XJARVKRTCCUPTF-UHFFFAOYSA-N 491.588 4.288 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(C)cc(C)c4)c3N)c(C)o2)cc1OC 49004428 BIVCFDDCADSAGL-UHFFFAOYSA-N 476.537 4.148 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1Cl 57316334 IDGZBPBLHIFZMX-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 57640783 UYXHQAWVMYPGGQ-NZQKXSOJSA-N 478.622 4.217 0 40 JIAB CC(C)NC(=O)C1CCN(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)CC1 62590058 VULYZFFMUMVUCD-UHFFFAOYSA-N 485.632 4.203 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc(OC)c1 67216198 CCFMGCHQKXDDPU-UHFFFAOYSA-N 471.535 4.334 0 40 JIAB CN(C)S(=O)(=O)c1ccc(CN[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)s1 69371701 YNKWMPAZQWXVCY-FQEVSTJZSA-N 497.564 4.487 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101078212 FDMIDSMXACLHQP-RPEUOYKBSA-N 491.385 4.052 0 40 JIAB O=C(COc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 102653361 GKEHIBAQMVPQFM-WFDFDODZSA-N 485.492 4.296 0 40 JIAB CC[C@@H](Oc1ccc(C(=O)C2CC2)cc1)c1nc(-c2ccc(C(=O)N[C@H](C)CO)c(F)c2)no1 199398340 LRXRIKVDAVVQCP-SPLOXXLWSA-N 467.497 4.109 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCN(c4ccccc4)CC3)c2c1 215709729 IZJSLCXHUMSUFY-IMRQLAEWSA-N 480.568 4.296 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1 222853121 OIEGXDWCFKNJLQ-UHFFFAOYSA-N 497.661 4.034 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 222870219 UHBVNXWGAPJAIE-DEOSSOPVSA-N 450.604 4.131 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cc(C)ccc2C)cc1 223551959 WQHCBHHPOSHLNR-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O 223771612 CEPGKMYEBVOTGV-KRWDZBQOSA-N 453.004 4.122 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)s1 224251004 WSLAKNYPCXUKIX-UHFFFAOYSA-N 488.966 4.116 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COCc3ccccc3)c2)cc(C(=O)OC)c1 224357251 SDPHUZWSBYVMEU-UHFFFAOYSA-N 463.486 4.238 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1)c1ccccc1 224603953 YYIWHVRIOGNORW-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224971373 QBWMBXOVJQFPBQ-MRXNPFEDSA-N 469.529 4.489 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 225077915 RLLXKAFTMFMNBJ-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225160990 QNZYAJBVVQBHQQ-ROUUACIJSA-N 483.996 4.048 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)s2)c1 225247155 HVKPASORGUMXNI-UHFFFAOYSA-N 492.995 4.072 0 40 JIAB CC[C@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225346846 LRJFHIBGWWZFOB-VQTJNVASSA-N 453.004 4.469 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2)cc1OC 225355644 FKYLXFBFCQWOGD-SZHLLGMXSA-N 466.559 4.120 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225422363 WBCBDSFQZCPCAS-YADHBBJMSA-N 499.662 4.195 0 40 JIAB COc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)c2ccccc2)S(C)(=O)=O)c1 225486879 YMNMWQGCMXSHDA-UHFFFAOYSA-N 466.559 4.111 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225661924 SFVDOQYGZNRUQW-XMSQKQJNSA-N 458.574 4.498 0 40 JIAB COc1cccc(N(C)C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 225986101 JVLKSPTWLCVUHP-UHFFFAOYSA-N 458.967 4.379 0 40 JIAB O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4Cl)cc3)ccc21 226860308 GUPFOJLILWCSBK-UHFFFAOYSA-N 463.298 4.470 0 40 JIAB O=C1O[C@]2(CCCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)CN1Cc1ccccc1 257341048 ZIPXTQXAIDNKEX-SANMLTNESA-N 458.518 4.286 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1Cl 260937091 OXUMMZJHRHOFJO-MRXNPFEDSA-N 483.030 4.432 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 260945492 VKQPQPFRKCGDMX-GOSISDBHSA-N 462.612 4.169 0 40 JIAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 263626493 XFRWGAYRLQDVTD-NRFANRHFSA-N 485.030 4.174 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 408534508 SQLZYEUXSATFRS-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408644665 HENAEYPMSJPTSH-PNKFLCTNSA-N 483.351 4.429 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408658557 LFVIKIOQZAHYDA-BMHXQBNDSA-N 486.446 4.036 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2CC)cc1 408661696 BWSIAQXKZCBPES-UHFFFAOYSA-N 468.550 4.497 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408664767 KBZJMFCQNNCQSM-UHFFFAOYSA-N 462.502 4.307 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)cc1Cl 408665460 RQYSDJAWAFQPQH-KDURUIRLSA-N 454.910 4.124 0 40 JIAB COc1cccc(C(=O)C[C@H](C(=O)c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 408680774 GNIPHYNSCFNJED-XMMPIXPASA-N 452.528 4.310 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1 408693391 RQMZCDHZVLHXOP-UHFFFAOYSA-N 474.579 4.079 0 40 JIAB O=c1/c(=C/c2ccc3c(c2)OCO3)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 408757178 VJDCYQJXNSDOKB-RISWYLRJSA-N 464.546 4.047 0 40 JIAB CCc1c(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n(-c2ccccc2)c1=O 408892691 CKWZVAXMCMXNMF-UHFFFAOYSA-N 471.582 4.498 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)cc1 409228613 ZYTAPFBKOKRMLA-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2cc(OC)ccc2OC)N[C@@H]1c1ccc(OC)cc1OC 409336663 OZDCPWILZQRZIW-HSZRJFAPSA-N 486.590 4.492 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1C 409344776 KKWGFFIAAQPUOY-UHFFFAOYSA-N 471.406 4.028 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C 409344795 HFJLODUTKBDJFU-KRWDZBQOSA-N 451.596 4.469 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409390820 VXRYSFRURZVYOK-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c32)cc1O 524730784 XETUQHXWAZCQNB-OAHLLOKOSA-N 460.438 4.329 0 40 JIAB biogenic COc1ccc([C@@H](CC(=O)Nc2cccc3[nH]ccc23)c2c(O)cc(C)oc2=O)c(OC)c1OC 524730937 CUXDHRHUVRAUJZ-QGZVFWFLSA-N 478.501 4.322 0 40 JIAB biogenic COc1ccc(NCc2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2C)cc1 917835 NNSOAEMROSEIMZ-UHFFFAOYSA-N 476.400 4.238 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(C)c2C)C3=O)cc1 952519 BDVWKEZWDYBPDR-UHFFFAOYSA-N 472.497 4.298 0 40 JIAB O=C(NCCc1ccccc1)c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1 960024 YZQVKKFRTPXQOD-UHFFFAOYSA-N 459.933 4.090 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3)o2)sc2c1CCC2 2082590 XLMDZPUMJZXFMA-UHFFFAOYSA-N 459.549 4.106 0 40 JIAB O=C(O)CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2415836 XLRLFIUCEYIOFK-MSOLQXFVSA-N 457.893 4.410 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N[C@@H](C(=O)O)C(C)C)nnc2-c2ccccc2Cl)cc1 3277418 LKJMDYRXQUIOBX-HXUWFJFHSA-N 488.997 4.304 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O 3347481 CTSCNTZIYGJXQH-KKSFZXQISA-N 468.575 4.100 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCN(C(C)=O)CC3)c2c1C 3454602 PFBJEPSUWQXXQO-UHFFFAOYSA-N 470.620 4.137 0 40 JIAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccc(F)cc4)c(=O)n2C3)cc1 5398882 VNMIXDGJJVZITO-FXAWDEMLSA-N 488.519 4.094 0 40 JIAB biogenic,in-vitro CCCCn1c(SCC(=O)Nc2cccc3ccccc23)nc2cc(S(N)(=O)=O)ccc21 6023403 OFNMCXQGIHYSQO-UHFFFAOYSA-N 468.604 4.368 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccc(OC)c(OC)c2)C(=O)Nc2ccccc2OC)cc1 8387107 VRIIZDOIHZWSAL-QNGOZBTKSA-N 462.502 4.131 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)Nc1ccccc1 8604853 YXVIDZVPMWHTRI-UHFFFAOYSA-N 457.921 4.317 0 40 JIAB Cc1ccc(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccc(CC(=O)O)cc2)cc1 8660391 IOKDBNFRGDIYKE-NRFANRHFSA-N 473.591 4.492 0 40 JIAB COCc1c(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)sc2cccc(F)c12 8734475 DAAIUJKJEPEOAH-CQSZACIVSA-N 469.538 4.023 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)NCc1ccccc1 8831281 VPOUKHDSRJABDT-UHFFFAOYSA-N 458.175 4.025 0 40 JIAB CCN(C(=O)CSc1nnc(COc2ccc(C)cc2C)n1N)c1cccc2ccccc12 8892857 XIQCWBQSDDLBGB-UHFFFAOYSA-N 461.591 4.486 0 40 JIAB CSc1ccc2cc(CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCO5)C3=O)c(Cl)nc2c1 9222421 BJJZMBWXCNYRGI-QFIPXVFZSA-N 455.923 4.306 0 40 JIAB C[C@H](c1nnc(SCC(=O)c2ccc3c(c2)CC(=O)N3)n1-c1ccc(F)cc1)N1CCCCC1 9245646 QMSVBXRHLHFQMB-MRXNPFEDSA-N 479.581 4.423 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccs3)C2)cc1 9380868 IAIAGZNLIXFNQU-OAQYLSRUSA-N 489.644 4.358 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n(CC)c12 9393242 WSOWJSJCSZJCOG-BGQJIPHFSA-N 487.647 4.283 0 40 JIAB C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9467589 ONBBXZVBYOTDFV-HNNXBMFYSA-N 488.949 4.318 0 40 JIAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c(-c3cccs3)nc2c1 9468049 UMLBPOWBLQIHLL-UHFFFAOYSA-N 466.588 4.408 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 9502600 CCCSKKIZQHUQIT-VWLOTQADSA-N 489.620 4.368 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1 9508819 OISMEZRQIDRKLY-UHFFFAOYSA-N 463.968 4.156 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9536611 FFHDOLCIILEKKF-WIOPSUGQSA-N 479.989 4.391 0 40 JIAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1cccnc1 9662082 LJFALTIDCVNLJS-PXNSSMCTSA-N 464.595 4.209 0 40 JIAB CSc1ncc(C(=O)Nc2nc(-c3ccc(N(C)S(C)(=O)=O)cc3)cs2)n1-c1ccccc1 9670090 PYMQEQAWCMLKIE-UHFFFAOYSA-N 499.643 4.366 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CNC(=O)c1ccc(Br)o1 9670803 LTCPTRLVIOAHLI-UHFFFAOYSA-N 451.704 4.344 0 40 JIAB CN(CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)S(=O)(=O)c1ccc2ccccc2c1 9711911 SIOLQDNIAZAZPJ-UHFFFAOYSA-N 489.601 4.084 0 40 JIAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NC[C@H]1CCCO1 9865099 UTRVROUZLZWNSB-OXQOHEQNSA-N 456.999 4.287 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)N2CCCC2)c1 10030567 INPSDMGEOWNVCC-AREMUKBSSA-N 499.677 4.215 0 40 JIAB COCCCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 10062910 AVDUCFOZZGYVAT-UHFFFAOYSA-N 470.451 4.446 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@H]4CCCC[C@H]4C)cc3)c(=S)[nH]c2c1 10274442 AKSLLWBSCXWJLN-QRWLVFNGSA-N 465.575 4.202 0 40 JIAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1F 11325452 SYNDWQRYLGXPMI-UHFFFAOYSA-N 472.494 4.049 0 40 JIAB COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 11612422 CZQBNPMXPWPRNF-UHFFFAOYSA-N 450.560 4.273 0 40 JIAB CCOc1ccc(OCC(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)c(C)c(O)n2)cc1 11854956 SNMIJBOZQAFKIH-UHFFFAOYSA-N 465.535 4.129 0 40 JIAB CCOc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 11914084 AAABDJCNMCHQPN-AREMUKBSSA-N 479.577 4.452 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2c(c1)OCO2 12377270 FIAQSDXSIRBSNF-DEOSSOPVSA-N 469.415 4.442 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c1 12478344 LCZICBQEROEDAR-HSZRJFAPSA-N 490.564 4.141 0 40 JIAB Cn1ccnc1[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 12559926 URYDGOXOVLWSJB-GOSISDBHSA-N 451.741 4.016 0 40 JIAB COc1ccc2nc(NC(=O)CN3CCC(NC(=O)C45CC6CC(CC(C6)C4)C5)CC3)sc2c1 12644569 NJLRSUADTSYNLF-UHFFFAOYSA-N 482.650 4.040 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccc(Br)cc1 12765296 JZURQASUIWDREW-RISCZKNCSA-N 477.833 4.195 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 12800800 FZKMHUMDOVEIBZ-UHFFFAOYSA-N 455.536 4.123 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)N[C@H](C)CCc1ccccc1 12870644 ISSRXLYHJKAISM-FVFQAYNVSA-N 454.592 4.190 0 40 JIAB biogenic COc1ccc(OC)c(-c2csc3nnc(SCC(=O)Nc4ccc(C(C)=O)cc4)n23)c1 12878878 ZDGVWDBZCNTFPW-UHFFFAOYSA-N 468.560 4.408 0 40 JIAB CC(=O)N1CCc2cc(NC(=O)COc3c(Br)cc(C)cc3Br)ccc21 12980716 OFEWAACKWPQOJT-UHFFFAOYSA-N 482.172 4.447 0 40 JIAB CC(C)(C)c1ccc(/C=C2\SC(=O)N(CCNC(=O)CN3CCc4ccccc4C3)C2=O)cc1 13134753 AZGNSMCBRSOHOA-KQWNVCNZSA-N 477.630 4.195 0 40 JIAB COc1ccc([C@H]2CC(=O)c3cc(C(=O)Nc4cccc(Br)c4)c(=O)[nH]c3C2)cc1 13363361 KNACSHSMJFXWGZ-CQSZACIVSA-N 467.319 4.311 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)C1CCCCC1)CC2 13625580 UEIRNUKLDONFFO-DEOSSOPVSA-N 479.621 4.174 0 40 JIAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 13670449 HFOXWDHMTYVEDK-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 13676719 HTVLPEXEAOIEHP-UHFFFAOYSA-N 485.433 4.202 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13676886 GFDPDIDRZGZRKO-QGZVFWFLSA-N 499.416 4.351 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCC[C@H](c2nc3ccccc3s2)C1 14169783 IEDLZBOQULZNMH-GJZGRUSLSA-N 475.665 4.237 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14184758 FPJKSCRCPPULPM-MUUNZHRXSA-N 467.525 4.429 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)c(OC)c1 15974847 SBEAYHPAOROGRS-QUMGSSFMSA-N 480.520 4.102 0 40 JIAB CC(C)c1ccc(NC(=O)CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 16024545 RKBIHAQWDWCBHC-JOCHJYFZSA-N 451.567 4.227 0 40 JIAB COc1ccc(CCNC(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)cc1OC 17051508 YLYMLJSHCKGZPC-UHFFFAOYSA-N 462.575 4.173 0 40 JIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1 19929230 JTLSLABZUSRHAF-UHFFFAOYSA-N 461.341 4.497 0 40 JIAB O=C(Nc1cc(F)ccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930996 AQSMDRPYDNQSMK-HXUWFJFHSA-N 450.894 4.147 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c(OC)c1 20004648 XUMCGZRRELBCEQ-QHCPKHFHSA-N 482.602 4.157 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22278459 RLGRRSKTQIMBQO-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(F)cc1 22536976 PTXIFADYZUVMSR-GOSISDBHSA-N 468.550 4.223 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1c(F)c(F)c(F)c(F)c1F 22575173 XDNKJJCIAWWEHC-UHFFFAOYSA-N 465.378 4.190 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854934 WHWUQRUWHZMHST-HXUWFJFHSA-N 473.524 4.388 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 23909162 FBAOQBAENMGAHK-JOCHJYFZSA-N 468.022 4.087 0 40 JIAB CCCc1noc([C@@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)n1 24759786 KHWNXKNEWRCXDA-OAHLLOKOSA-N 450.568 4.449 0 40 JIAB C[C@@H](C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21)N1C(=O)c2ccccc2C1=O 25424656 VECBTBWHOPXDTH-HNNXBMFYSA-N 458.495 4.044 0 40 JIAB O=C(C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 26111571 TYFJTAKPZLLDDF-UHFFFAOYSA-N 468.663 4.142 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CCCn1c(C)csc1=O)CC2 26367177 JLVXBODAMORAGS-XMMPIXPASA-N 452.576 4.190 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3F)C3CC3)ccc2Cl)C[C@@H](C)O1 26393760 YRQZCRKGDDTBCR-IYBDPMFKSA-N 480.989 4.082 0 40 JIAB Cc1nonc1COc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 27795348 KGODEYHQFVJCHX-UHFFFAOYSA-N 457.512 4.492 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 35374667 KLXOMDQDFSGCLW-UODYQJQCSA-N 470.550 4.234 0 40 JIAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1c(F)c(F)cc(F)c1F 35377896 QZNOUCMSJIDSTG-AWEZNQCLSA-N 495.458 4.268 0 40 JIAB CCc1cccc(NC(=O)[C@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(O)n2)c1 35377917 KSUUZJPRRLROMJ-IBGZPJMESA-N 451.552 4.274 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nc(CNC(=O)c4c(F)cccc4Cl)no3)sc2c1 35682794 SZGZNGLQGNRTHC-UHFFFAOYSA-N 491.957 4.441 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 39573222 IIEGFOGRMPOEOI-IBGZPJMESA-N 464.639 4.108 0 40 JIAB COc1ccc(SCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 44848385 CWMLCOMXHUKZNA-UHFFFAOYSA-N 480.586 4.416 0 40 JIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5ccccc5)C4)nc23)c1 49421346 LNTXPHCXFHBZNM-IBGZPJMESA-N 474.586 4.193 0 40 JIAB O=C(CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1)N1CCCCCC1 58160629 IQNXYNMYZNQORU-UHFFFAOYSA-N 453.587 4.022 0 40 JIAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC[C@H]1CC2c3ccccc3C1c1ccccc12 59875506 QPUJYKGXBUAVTJ-GVSFCCMASA-N 461.631 4.126 0 40 JIAB COc1cccc(OC)c1OC[C@@H](O)CNC(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 62564084 JWJPBOGWAHLBMW-FQEVSTJZSA-N 492.547 4.480 0 40 JIAB CNC(=O)c1ccn(-c2ccc(NC(=O)c3cc4c(C)nn(Cc5ccc(F)cc5)c4s3)cc2)n1 62590040 NFVQJQUXUFXMDI-UHFFFAOYSA-N 488.548 4.391 0 40 JIAB Cc1noc(C)c1COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 72404069 KBOOWCIASRRMOE-QGZVFWFLSA-N 470.493 4.154 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 95346132 JBORHJLCHNCQBK-ZLNRFVROSA-N 464.905 4.495 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@@H]32)cc1 100901934 QSLWCGBKRYOZIA-KXUZYRSSSA-N 490.606 4.123 0 40 JIAB O=C(O)c1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 102755851 QPELFQUWYHBPOB-ACRUOGEOSA-N 493.313 4.198 0 40 JIAB O=C1/C(=C\Nc2nccs2)c2ccccc2C(=O)N1c1cc(Cl)ccc1N1CCOCC1 103075299 CZDQMARMFMSIMB-JXAWBTAJSA-N 466.950 4.273 0 40 JIAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 107576851 ZHPSKHYXKZZSKT-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222731311 LITLDIFOZTUIKT-KRWDZBQOSA-N 484.549 4.054 0 40 JIAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222735469 NQWCJTCNRRJPKD-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222849241 CTTVXMODMXJAAS-VQTJNVASSA-N 451.504 4.119 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222924222 VJKQEYRLXJWEIG-QHCPKHFHSA-N 457.574 4.175 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1C(C)C 223385637 KZKBOQWONKZAAQ-KRWDZBQOSA-N 464.653 4.347 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 223800974 VXKNKSCRIPRCME-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 224122714 LFBFLBXQBJITKN-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB CCCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)s1 224521923 AXRDOKDIKJNKRY-UHFFFAOYSA-N 486.710 4.435 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1 224634123 ORVNAPSHROEMCG-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1OC 224696539 XKRDNJLFMWKKPF-SFHVURJKSA-N 456.558 4.252 0 40 JIAB COc1ccccc1OCCNC(=O)CCCN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224706723 PLKLKKRYZSVBJU-UHFFFAOYSA-N 498.601 4.229 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCCCC1 224921665 GMGJVQLDTCILDR-UHFFFAOYSA-N 459.637 4.436 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 224931853 YVRGIUAFGWOVAF-QFIPXVFZSA-N 491.426 4.416 0 40 JIAB COc1ccc2cc(S(=O)(=O)N(C)Cc3nc(-c4cccc(Br)c4)no3)ccc2c1 224934184 STCXPLSSTNVHOA-UHFFFAOYSA-N 488.363 4.482 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c1 225167789 VIZAIQREUBTOAL-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225631814 ZIFOUMVMWCKZLN-SBUREZEXSA-N 477.001 4.458 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225692895 RFLGTJULTICRLE-MRXNPFEDSA-N 481.818 4.466 0 40 JIAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)C4(C)CCN(c5ncccn5)CC4)C3)n2)c1 257203626 AQXLBOLCLHWQIV-NRFANRHFSA-N 472.593 4.380 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cn4ccnc4cn3)CC2)cc1OCc1ccccn1 257335705 YLMKHNUYVJRSNA-HXUWFJFHSA-N 471.561 4.197 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(Br)cc2)cc1 260902825 WFSXRYKCAMBVNQ-MRXNPFEDSA-N 453.402 4.114 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260920146 FXIXFVFVRBEKPT-MHECFPHRSA-N 458.624 4.386 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 260939187 QPPFEPJURUQGII-SZNDQCEHSA-N 452.979 4.390 0 40 JIAB O=C(Nc1cccnc1)c1ccc2n1-c1ncccc1NC21CCN(Cc2ccsc2)CC1 306129470 IECNEHVILNOJPN-UHFFFAOYSA-N 456.575 4.498 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 408603376 GFJFSUYAKZOUHY-QFIPXVFZSA-N 462.527 4.226 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Cl)ccc21 408604311 IAUYZLPYEACFDM-CYBMUJFWSA-N 461.349 4.494 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C(/Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408634991 WESKKOVHABHXPY-PCJMVEANSA-N 453.911 4.225 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl 408643707 CEGLZGRVIZSNRX-UHFFFAOYSA-N 472.390 4.464 0 40 JIAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccc(C)cc3)cc2)C1 408659757 MWLGKLPEVGOHJE-LJQANCHMSA-N 474.513 4.331 0 40 JIAB C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2\SC(=O)NC2=O)c2cc(Br)ccc21 409127352 HHPBXEJITLAWJY-OYZNXWOWSA-N 462.369 4.129 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 409168187 LIBCORFBHJYICD-SBHAEUEKSA-N 498.023 4.178 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 409359004 MAWYGRIHGAUAJO-UHFFFAOYSA-N 483.903 4.399 0 40 JIAB CC(C)Oc1ncc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)cc1Cl 614645237 YSSSJVWNWAVACV-UHFFFAOYSA-N 480.999 4.169 0 40 JIAB CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 823523 UWMCYQYIWOUZEG-IBGZPJMESA-N 465.344 4.462 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nnn(CC(=O)Nc4nc5ccccc5s4)c(=O)c23)C1 1332028 YZSLQHOYIJPNQA-GFCCVEGCSA-N 453.593 4.252 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339473 WNFMSYQLVZZUPX-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB COc1ccc(NC(=O)[C@H](C(C)C)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1 1407853 SHAXLAKMNRVQFT-DEOSSOPVSA-N 493.633 4.281 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1435774 WMEINAXNVIGDSO-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2092136 KHTLOKFHBBVEPZ-OAQYLSRUSA-N 471.575 4.415 0 40 JIAB biogenic COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1 2265749 JPEFDJOHLPERCB-UHFFFAOYSA-N 454.483 4.331 0 40 JIAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(C)cc1 2448856 WBLNNAYXXBFOFY-UHFFFAOYSA-N 466.607 4.312 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 2657377 SDVZKRWZDROPNG-CSKARUKUSA-N 478.998 4.492 0 40 JIAB COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 3312882 XNHVICNOSHYMSO-QHCPKHFHSA-N 461.949 4.487 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6193356 PMZCDDPWXIKPBI-UHFFFAOYSA-N 456.587 4.217 0 40 JIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8687808 KSCKUBANALFATR-UHFFFAOYSA-N 489.648 4.187 0 40 JIAB aggregator COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 8771088 MTDJCPFCBPOGSH-QHCPKHFHSA-N 472.588 4.060 0 40 JIAB Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)oc2ccccc12 8869158 OYWOQQPUHSDDFM-QGZVFWFLSA-N 462.365 4.333 0 40 JIAB C[C@H](c1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C 9208663 BVZYXFUSZQLGBM-MRXNPFEDSA-N 467.570 4.131 0 40 JIAB O=C(COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)Nc1ccc(Cl)cn1 9245107 KWBVAQSQSIDXKJ-UHFFFAOYSA-N 457.939 4.096 0 40 JIAB O=C(Nc1ccccc1SCc1ccsc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9253642 GRBSDHBJQLULGD-UHFFFAOYSA-N 474.629 4.314 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2cc(Br)ccc21)Nc1ccccc1 9287162 FLKLINQEMSHDIV-UHFFFAOYSA-N 484.737 4.207 0 40 JIAB Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)c1 9292094 KQZFWZIHNUJJOG-UHFFFAOYSA-N 484.387 4.410 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3cccs3)n[nH]2)c1 9365086 ANCGPHIOUHKXAB-UHFFFAOYSA-N 485.616 4.089 0 40 JIAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC2CC2)cc1OC 9442286 XBNGEPJLQCTUII-GHRIWEEISA-N 458.514 4.174 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)c2cc1C 9467320 IYZJCPLZYQTDEB-UHFFFAOYSA-N 480.542 4.248 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc(Cl)cn3)c2n1 9512068 HQVKJNDTQLRYQC-UHFFFAOYSA-N 454.697 4.459 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)ccc1F 9569496 YWVRXZOFKKZPQN-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 9582567 MZXSNSIVWMFUPP-FQEVSTJZSA-N 493.567 4.375 0 40 JIAB COc1ccc(/C=C/C(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCCCC1 9586134 NXAPAOYZUNMGMR-UKTHLTGXSA-N 494.560 4.143 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1c[nH]c2ccccc12 9633616 BHPPZSBOUSALTP-UHFFFAOYSA-N 455.580 4.313 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C 9669857 KXFKSNJCSJITOL-UHFFFAOYSA-N 454.943 4.061 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)C(c1ccccc1)c1ccccc1 9910293 OUMWCLVIPZXKAY-UHFFFAOYSA-N 457.574 4.130 0 40 JIAB COc1cccc(N2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)N(Cc3cccs3)C2=O)c1 9934247 INNLIMYTRUXGDT-FQEVSTJZSA-N 453.495 4.262 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 9949846 OBBNIYMQZFZUJV-NZQKXSOJSA-N 453.951 4.074 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 10021843 XOLPIYOQAOYBKW-ZWKOTPCHSA-N 464.949 4.296 0 40 JIAB O=C(CSc1nc2ncccn2n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 10073519 NONAUOHNZNRNKB-UHFFFAOYSA-N 472.452 4.126 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1cccc(C)c1 10300975 YTQZLRKLKSAEJY-UHFFFAOYSA-N 460.502 4.424 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)N1CCCC1 11119781 MWTFZVFLSVCXJC-UHFFFAOYSA-N 489.597 4.299 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140558 NGRMODYYAYKIKQ-UHFFFAOYSA-N 495.626 4.405 0 40 JIAB COc1ccc(N2C[C@H](NC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1OC 12180294 VNCHNXXKVYKXFD-JOCHJYFZSA-N 459.546 4.221 0 40 JIAB COc1ccc(NC(=O)CSC2=Nc3c(cnn3-c3ccc(Cl)cc3)C3=NCCCN23)cc1 12390089 HVLSIVUXVYHSAE-UHFFFAOYSA-N 480.981 4.360 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C 12565596 JNJADPULWUNMGQ-IRXDYDNUSA-N 482.533 4.150 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)C[C@H](NC(C)=O)c1ccccc1 12634940 RTTTWFSGLVYROQ-FQEVSTJZSA-N 494.569 4.341 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Br)cc2)C1=O)c1cccc2ccccc12 12777078 QCKVRGXBBRWTBJ-OWJWWREXSA-N 480.362 4.247 0 40 JIAB O=C1C[C@H](C(F)(F)F)N(C(=O)CNc2ccc(I)cc2)c2ccccc2N1 12795486 BAVFXLFDXZWFST-OAHLLOKOSA-N 489.235 4.009 0 40 JIAB CC(C)(C)c1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 12798695 ITVRENANYDMSCO-KEDPEKRHSA-N 456.395 4.499 0 40 JIAB CC[C@H](c1nnc(SCC(=O)NCc2ccc(C)c(F)c2)n1Cc1ccccc1)N(C)C 12809481 NXSNGCITMHXATN-OAQYLSRUSA-N 455.603 4.195 0 40 JIAB COc1ccccc1CNC(=O)Cc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 12901869 YSIMTRAWLMZXDQ-UHFFFAOYSA-N 451.519 4.081 0 40 JIAB biogenic CC[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(Br)cc1 12989573 BAQLBTHFFUTNAT-OAHLLOKOSA-N 460.397 4.436 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 13065575 FGWYFVIJZQWABE-UHFFFAOYSA-N 460.557 4.345 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 13099100 HYVIPMWRNRFNAG-UHFFFAOYSA-N 452.986 4.038 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 13149925 NVGVERQAUFEMAI-UHFFFAOYSA-N 452.923 4.244 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506173 CJQMMESPNDODMO-HSZRJFAPSA-N 481.643 4.368 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1 13506923 XNPOBSSHLBPQNH-AREMUKBSSA-N 473.573 4.460 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 13649883 ANMQUOKCXXCMHD-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13677789 ZJHMFBAPUKUOEG-UHFFFAOYSA-N 471.406 4.491 0 40 JIAB COc1ccccc1/C=C/C(=O)Nc1nc(N)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 13681821 VWODNTWOCQYGSX-DHZHZOJOSA-N 452.927 4.287 0 40 JIAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13683045 UATCMHVDONDKLY-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2Cl)CC1 14279270 FNLKSHXGNJEPEQ-UHFFFAOYSA-N 473.854 4.216 0 40 JIAB COc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)cc1Br 14291342 BLNWAHNSYNLBFC-UHFFFAOYSA-N 474.340 4.193 0 40 JIAB Cc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1S(=O)(=O)N(C)C 14795481 UGBMEWPWOKGDBN-UHFFFAOYSA-N 460.559 4.350 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccn2)cc1 15320788 LRIWDMQASFWSIR-QFIPXVFZSA-N 478.549 4.151 0 40 JIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1cc2ccccc2oc1=O 15780722 NIKPQWNBSYESSD-UHFFFAOYSA-N 466.540 4.248 0 40 JIAB CNCc1cc(I)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 16189393 NAKWTNXMYHGZBV-UHFFFAOYSA-N 494.251 4.056 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16740768 BBJMXPPXSIGXGJ-YJADQXIJSA-N 464.562 4.061 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)nc1C 16750213 JTFZJNCDACXHDC-KRWDZBQOSA-N 468.437 4.373 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)Cc2cccc(OC)c2OC)cc1 17967304 ATJRRYFLSUNMMK-UHFFFAOYSA-N 468.575 4.191 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 18132370 OAUNNNWFCBKZJG-UHFFFAOYSA-N 494.661 4.255 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1 18238945 SFFMBSLFKRNSSS-QFIPXVFZSA-N 482.558 4.288 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20010397 IGPZOZOUIGIMAP-OAQYLSRUSA-N 466.603 4.114 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)O 20234113 IIXKOIZSGGHNKQ-UHFFFAOYSA-N 478.448 4.238 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 20492214 FGWDDZXTCOHJND-ZDUSSCGKSA-N 479.605 4.080 0 40 JIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 20766903 LWMULYDGSRYDET-UHFFFAOYSA-N 467.522 4.178 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 22525676 WARKNSBVSPCTQC-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC(C)CC2)sc2c1CCN(Cc1ccccc1)C2 22537698 KPPSDPUSKAQSRN-UHFFFAOYSA-N 455.624 4.154 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Sc4nnc(-c5ccco5)o4)c23)C1 23989422 VRVMTJPSGAAJBM-CYBMUJFWSA-N 469.592 4.443 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC=CC[C@@H]3c3nc4ccccc4s3)CC2)c(C)c1 25056407 XEDHYXOJJKIVIZ-LEWJYISDSA-N 495.670 4.496 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1OC 30849167 AJURLSMPIFFKCV-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB O=C(NCCN1CCN(c2ccccc2)CC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 31589557 LHRHXGMAWPKXDY-UHFFFAOYSA-N 465.601 4.150 0 40 JIAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c(C)c1 32640012 SMCOMKJZWMRICC-RBUKOAKNSA-N 498.457 4.324 0 40 JIAB O=C(c1ccccc1C(F)(F)F)N1CCN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CC1 32823907 SYMWXAOEAPDBBP-UHFFFAOYSA-N 488.539 4.245 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 33709039 YSRDDMABIKRIIL-VWLOTQADSA-N 494.613 4.480 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 33871184 IOWYQQPKKPAEHG-SYSFZUQMSA-N 470.356 4.041 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 36007231 AMCUDCIARUXIDO-FHWLQOOXSA-N 471.623 4.134 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)ccc4C)c(=O)c4ccccc43)n2)cc1OC 38487311 CQZAIHOXEXMGIH-UHFFFAOYSA-N 498.539 4.275 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(OC)c(Cl)c2)cc1Cl 39986537 RASNHNFCUZSTOH-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB O=c1c2c(-c3cccc(Cl)c3)n3ncnc3nc2ccn1-c1nc(SCc2ccccc2)n[nH]1 40398037 CHRUVJLUCLLXBD-UHFFFAOYSA-N 486.948 4.159 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 44839395 SKQZCYHHAOLCTF-NZQKXSOJSA-N 454.617 4.363 0 40 JIAB Cc1cccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4C)nc23)c1 49008813 CSAIBXQIUHHDQB-UHFFFAOYSA-N 484.379 4.060 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2ccsc2c1=O 57487664 QLEHYTNKXQWUQT-UHFFFAOYSA-N 465.556 4.389 0 40 JIAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57640959 UFTOEFQLKKNQSV-UPVQGACJSA-N 480.613 4.161 0 40 JIAB Cc1nnnn1-c1ccc(F)c(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)c1 69370664 PFUVHKMTSUZDOR-UHFFFAOYSA-N 463.860 4.461 0 40 JIAB CCOc1ccc(CN2CC[C@@]3(C2)c2ccccc2S(=O)(=O)N3Cc2csc(C)n2)cc1 96143209 VSBGTMIXCNQPHD-XMMPIXPASA-N 469.632 4.156 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl)[C@H]1C=C[C@H]2C1 100838234 NZJDLAQWDCTXQG-KFMSBCHRSA-N 464.326 4.073 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 107592852 MMJWKHFSZHJAJZ-INIZCTEOSA-N 455.559 4.276 0 40 JIAB COc1ccc2c(c1)CCN1Cc3c(ccc(OC)c3OS(=O)(=O)c3cccc(F)c3)C[C@@H]21 114829498 SIAVJTYUIMDRNA-QHCPKHFHSA-N 469.534 4.266 0 40 JIAB in-vitro Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 138993004 VWGQPPFNHRHGOP-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1ccc3ccccc3c1)CN2S(=O)(=O)c1ccccc1 222798328 BHJOGOBMKKUNOY-SANMLTNESA-N 472.566 4.421 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 222813989 PVLZXQHHFRHXFJ-JOCHJYFZSA-N 456.995 4.351 0 40 JIAB CC[C@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223004639 KLXSYGYVLCZTFF-GOSISDBHSA-N 453.004 4.031 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223120406 BWPQFJIUMMPBMG-QHCPKHFHSA-N 486.634 4.150 0 40 JIAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223206955 CSRUMWOBLDLPFX-KAYWLYCHSA-N 489.689 4.492 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1OC(C)C 223672955 AJOGDIFWWXLEKB-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c1 224834513 WATOWVOXSDIOOV-NTUVXCKYSA-N 464.591 4.256 0 40 JIAB CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)ccc21 225344766 UQZURKNQRMDMHM-UHFFFAOYSA-N 468.550 4.182 0 40 JIAB Cc1ccc(OC[C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225520431 XHMIJLCOSLYTEL-KRWDZBQOSA-N 453.004 4.087 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)S(C)(=O)=O 225832426 UXYLSCAVYMTHQW-UHFFFAOYSA-N 479.602 4.110 0 40 JIAB CN(c1ccc(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1)S(C)(=O)=O 225978428 CDVQCJCGBUWBQU-UHFFFAOYSA-N 456.951 4.148 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)no1 226051145 FNERENXSGUDDCC-UHFFFAOYSA-N 482.606 4.140 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccccc2)O3)c1 257252346 JULRDJKILXCQBS-MUUNZHRXSA-N 459.542 4.401 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4sc5ncnc(O)c5c4C)C3)o2)cc1 257332351 XWXWLKWQOKWOQC-MRXNPFEDSA-N 464.547 4.313 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 260841292 LSHURNKIDOXEJT-LJQANCHMSA-N 474.608 4.096 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)Oc3ccccc32)cc1 260892700 DJLPSTLVGLZPBI-OAQYLSRUSA-N 492.475 4.489 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)C1 408584179 MSNDAAXNFARMPJ-HSZRJFAPSA-N 478.614 4.310 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)sc2c1CCC2 408617528 GWMCBHGJQAUEIP-UHFFFAOYSA-N 484.599 4.248 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408667760 KOLLGTCLOWTCTO-HNNXBMFYSA-N 493.343 4.093 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)S2)cc1 408790894 UGQLILUAMQPXKI-PLMLNFJUSA-N 463.353 4.075 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(OC(C)C)c3)c(=O)n2[C@@H]1c1ccccc1Cl 408836487 RRJVKKIKGRQESR-LJJBLSSYSA-N 497.016 4.239 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1 409125683 JVNAEWHJGLLCBU-XMMPIXPASA-N 499.611 4.287 0 40 JIAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 409165918 AWXFLVDCNYHVLF-DEDYPNTBSA-N 477.904 4.463 0 40 JIAB CCOC(=O)C1=C(C)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N[C@@H]1c1ccccc1 409334118 RXBQBKLYEUWRLH-ZMUHTPIZSA-N 473.381 4.214 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 409347843 NBLMHEIKFBHSPH-DYVFJYSZSA-N 484.453 4.322 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409364708 YFZFBBDWVJQKSJ-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB CCc1nccn1CCOc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OC 585271192 LHNBIKXAKIODAJ-UHFFFAOYSA-N 483.584 4.078 0 40 JIAB COc1ccc(C(=O)N[C@@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)cc1OC 836931 IUGTVPDXUCRGTR-INIZCTEOSA-N 462.786 4.117 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc2c1 909918 XJOQFEHNLRTOKP-SANMLTNESA-N 480.547 4.471 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 927026 WOQOZPUUPBMAIW-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cc(OC)c(OC)c(OC)c1Br 954924 UCDKTGKUUVYYKT-UHFFFAOYSA-N 480.355 4.395 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)OC(C)(C)C)c1C 998605 OGCJXWOELJIDIG-UHFFFAOYSA-N 479.551 4.467 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)C[C@@H](C(C)C)OC3 1307974 VYMODJNACFGHQN-KRWDZBQOSA-N 458.605 4.063 0 40 JIAB Cc1ccc([C@@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1333573 UNLGOIBLTYQXLG-VWLOTQADSA-N 457.509 4.250 0 40 JIAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCCC(=O)O)nn32)cc1 2245859 DCZOGNKBUKFZBT-LJQANCHMSA-N 467.913 4.190 0 40 JIAB Cc1ccc(C(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1 3245629 GIEDSNQOHCQPJJ-UHFFFAOYSA-N 494.407 4.218 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2sc3c(c2c1=O)CCCC3 3283976 KGLCOGNVPNDZAU-UHFFFAOYSA-N 451.520 4.206 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3nc4c(s3)CCCC4)cc2)cc1 3350093 RTPZFZBWYHCMKB-UHFFFAOYSA-N 471.604 4.173 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCNC(=O)c1ccc(Cl)cc1 3408017 ZCPJDEKOXOKJKQ-UHFFFAOYSA-N 481.936 4.368 0 40 JIAB CCOC(=O)c1ccoc1COC(=O)c1cc(S(=O)(=O)NCC(C)C)c(Cl)cc1Cl 3419881 HXCUZSJNSBZNRJ-UHFFFAOYSA-N 478.350 4.054 0 40 JIAB Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)N1CCOCC1 4142445 PUQZRTAKHVBNGU-UHFFFAOYSA-N 460.559 4.370 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1 6551913 GXQLGINPZALWGA-QGZVFWFLSA-N 468.666 4.055 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1F)c1ccc(C)c(C)c1 8604704 SAWWGXKVGWNTMI-UHFFFAOYSA-N 494.541 4.264 0 40 JIAB aggregator Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 8667194 FLZMMCBQHNLDFW-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cc(OC)c1OCc1ccccc1 8772408 QOQSSUWMOUAFJX-UHFFFAOYSA-N 466.578 4.148 0 40 JIAB O=C(Nc1ccccc1Cl)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9376669 HWHFSOSAIHESCX-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccccc2C)cc1 9380950 GHHDPALCPILRKQ-XMMPIXPASA-N 483.615 4.215 0 40 JIAB COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C(C)C)cc1 9464641 RMKMABWKBFNNNN-UHFFFAOYSA-N 460.552 4.035 0 40 JIAB Cc1nn(-c2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)c(C)c1Cl 9495589 KKLDHVOCVDJQKM-UHFFFAOYSA-N 467.378 4.299 0 40 JIAB COc1ccc(N2C(=O)C(=O)N(CC(=O)c3cc(C)n(CCC4=CCCCC4)c3C)C2=O)cc1 9587483 LHPVXYZASQEWPT-UHFFFAOYSA-N 463.534 4.182 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1c(Cl)cccc1Cl 9590663 LRNOIKHTYRONLJ-UHFFFAOYSA-N 454.313 4.428 0 40 JIAB CCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)c2ccccc2c1=O 9612641 YADWMVWMNGNGGK-UHFFFAOYSA-N 468.513 4.340 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3ccccc3)C2=O)c(C)n1CCc1ccc(Cl)cc1 9866214 XBCHDRDDBRRQEK-HSZRJFAPSA-N 463.965 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Oc1ccccc1Cc1ccccc1 9882787 SKYUUHJSOJTCTL-LJQANCHMSA-N 452.576 4.242 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)nc2O)cc1 9909027 QRHCBFHOPFXPEV-UHFFFAOYSA-N 479.530 4.147 0 40 JIAB CCn1c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9915538 SQKDXGSRYWBPQS-UHFFFAOYSA-N 482.635 4.057 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c(C)n1-c1nnc[nH]1 10028047 SHKZDVOBLHELDS-LLVKDONJSA-N 454.581 4.424 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)C(C)C)cc1 12469817 TZADNQFCNIEVQE-DSKINZAPSA-N 457.644 4.038 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 12552099 ZPOXTHLZQZTBLS-FZSIALSZSA-N 468.506 4.455 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)n1-c1ccc(F)cc1)N(C)C 12564507 REQHKOBPZQGKEZ-SFHVURJKSA-N 482.629 4.356 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1 12606796 PTXUMIHOAUKOCB-UHFFFAOYSA-N 452.580 4.164 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(-c4cn5ccccc5n4)cc3)C2)s1 12628381 LFBNJZWYEJCDKM-LJQANCHMSA-N 480.615 4.411 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 12635112 JRRURUBUEQEBFU-QFIPXVFZSA-N 452.505 4.443 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)cc1 12911991 OFSRROQCSBTREL-UHFFFAOYSA-N 466.607 4.094 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)n1 13509568 LEIAQHZQKMGAOH-UHFFFAOYSA-N 480.993 4.445 0 40 JIAB C[C@@H](C(=O)NCCCN1CCCCCC1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13646928 NPPZESPZWOESON-NRFANRHFSA-N 473.639 4.016 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(Br)cc1F)N(c1cccc(Cl)c1)S(C)(=O)=O 13712651 HXXFRALSHLDOFJ-INIZCTEOSA-N 463.756 4.425 0 40 JIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 14093740 MWWKCNQHNWELJB-CQSZACIVSA-N 453.445 4.235 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccccc1F 14277055 SCFBRBKQTFQWKE-UHFFFAOYSA-N 486.956 4.161 0 40 JIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 14399557 YFNSFFFCRAUETL-QHCPKHFHSA-N 470.547 4.301 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(F)cc1 14401083 PYZTXPHSYFFBEH-UHFFFAOYSA-N 475.586 4.073 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1 15018589 JJSQWJIFZXBIML-KDSDTBODSA-N 498.604 4.350 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15526121 ITOCGJVNZCLMMN-UHFFFAOYSA-N 462.015 4.370 0 40 JIAB Cc1cc(NC(=O)[C@@H](OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2)no1 16815442 NYKWZSFIDFJLQD-IBGZPJMESA-N 458.396 4.275 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(C)cc2)ccc1Cl 18075098 FMOUSPDVSDLXFO-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1C 20009533 YSOQURJUBVSEKF-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)C2CCCCC2)cc1 20015529 YAYYUMGLDVDAJV-UHFFFAOYSA-N 452.523 4.326 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)c1 20021017 TWYCAQACLFIQKT-XMMPIXPASA-N 466.559 4.069 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 20274543 LHGSUAPFYUINLP-UHFFFAOYSA-N 463.509 4.058 0 40 JIAB O=C(c1ccccc1-c1cc2ccccc2c(=O)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20426349 BORACOGKFIYOJJ-UHFFFAOYSA-N 468.509 4.147 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20489219 CQJZTMFFDFLDHY-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)c1 20573987 SZKWVCFDOPRSRW-RUZDIDTESA-N 461.518 4.052 0 40 JIAB COc1cc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)ccc1C 21588924 PMMMYRKITIFOQZ-UHFFFAOYSA-N 488.588 4.021 0 40 JIAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)NCc3ccc(F)cc3)N2C1=O 21644370 JOAJKYGAZYQYAH-QRWLVFNGSA-N 452.555 4.268 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)Nc3ccc(F)cc3)c2n1 21655090 QSDOJSQOSYRFIT-UHFFFAOYSA-N 473.439 4.339 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2OC)nc1O 21882754 CTFPFCWVJMOQIB-UHFFFAOYSA-N 487.969 4.294 0 40 JIAB O=C(CN1CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1)Nc1cccc(F)c1 22792753 CMBRUYDPNZDHJG-UHFFFAOYSA-N 478.593 4.172 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@H](C)c3ccccc3)n2C[C@H]2CCCO2)cc1 23175358 ZQVXLFCCXJMDCH-XMSQKQJNSA-N 466.607 4.444 0 40 JIAB COc1ccc(Br)cc1CN(C)S(=O)(=O)c1ccccc1OC(F)(F)F 23395318 QRNYOPZTAMPWNT-UHFFFAOYSA-N 454.264 4.177 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(N2CCCCC2)cc1 25391085 DDWJPJPAJZFEPE-UHFFFAOYSA-N 493.585 4.273 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)cc2)cc1Br 32125091 DWBAAOAIBBVIEF-UHFFFAOYSA-N 491.455 4.117 0 40 JIAB CC(C)OC(=O)N[C@@H](Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(Cl)(Cl)Cl 32704078 QXFMMAGCUIKJDL-OAHLLOKOSA-N 481.789 4.125 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 32810333 OUYYWRARCQOREP-UHFFFAOYSA-N 495.601 4.138 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3cc(C)c(O)c(C)c3)c2)cc1 32937098 MJUUWSHKTIGQDU-UHFFFAOYSA-N 454.548 4.139 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1 40039681 CWUTUEOZUMRUDH-UHFFFAOYSA-N 469.419 4.417 0 40 JIAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1 40160233 YOOPHDRXQMPVGF-UHFFFAOYSA-N 494.661 4.400 0 40 JIAB Cc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2ccc(F)cc2)c(C)c1 41124386 JQLCIZUQFUVLKF-UHFFFAOYSA-N 479.537 4.277 0 40 JIAB O=C(NCCCN1CCc2ccccc21)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 44849396 FYQNTCSVGPPQHA-UHFFFAOYSA-N 469.994 4.323 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 44884495 GVDDJROVVHHHNC-UHFFFAOYSA-N 472.998 4.020 0 40 JIAB COCCn1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608525 GHGQYMMJVBJFCX-AREMUKBSSA-N 498.587 4.163 0 40 JIAB Cc1c(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 64948506 SFKDDUCJYYUTIG-UHFFFAOYSA-N 493.463 4.498 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1 64985864 ONLXRGOKCQUOSU-QHCPKHFHSA-N 470.978 4.230 0 40 JIAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2 100400816 WVRWVIZFHMAWHG-CLCXKQKWSA-N 453.391 4.494 0 40 JIAB O=C(N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 101403506 PYQCCWOYFBRVMR-RDNZODCXSA-N 463.043 4.328 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2cccc(Cl)c2)cc1 113937593 IGLXASKLBDYLBE-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 222867721 IJLLTJYIRROLPX-HNNXBMFYSA-N 479.440 4.436 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 222952807 JDYVSCCSWDBNOY-QGZVFWFLSA-N 453.764 4.035 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2cccc(C)c2)cc1 223543836 KFDBHNGKVPOYLA-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 223681733 VDSWTZASAHLFKG-LEWJYISDSA-N 458.946 4.200 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 224155275 XKLQWCJCESTWSS-HNNXBMFYSA-N 465.363 4.299 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 225390756 BFDHNVMLHNHFIM-GOTSBHOMSA-N 493.614 4.073 0 40 JIAB CN1CCC(Oc2ccc(CNC(=S)Nc3ccc(C(=O)N4CCCCC4)cc3)cc2)CC1 225773706 XZVWHEYBJFWQAX-UHFFFAOYSA-N 466.651 4.272 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992246 OCZVCWQXNFKZCC-OAQYLSRUSA-N 494.709 4.490 0 40 JIAB CCc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCN(C)CC3)CC2)cc1 257276200 NSTPPQQUSYOAQI-UHFFFAOYSA-N 498.067 4.368 0 40 JIAB COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 260830685 QABCKDIPWGMUAM-HRAATJIYSA-N 463.361 4.173 0 40 JIAB CC(C)CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408579291 ZIJHKPYBEVHROX-UHFFFAOYSA-N 491.773 4.152 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1OC 408600398 AQEFCAUYIGGROB-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408600789 GEDLXJHTNJMYDV-FQWPPLDYSA-N 497.016 4.241 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 408614112 YMIYLQVXLDHMJT-UHFFFAOYSA-N 487.405 4.351 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)sc2c1CCC2 408622201 UZTAIGWLGINMGZ-UHFFFAOYSA-N 484.599 4.242 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408670073 XARBKVVDKVHAKB-LSAVBLLPSA-N 486.568 4.309 0 40 JIAB Cc1ccc(C2=S=C(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)N=N2)cc1 408717946 PEOOPOJQAAPSID-UHFFFAOYSA-N 478.599 4.156 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@@H]1c1ccccc1 409021415 GIRMMNJEUPJKBY-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2CC)cc1 409172549 KOVNHXJHDKLHER-IBGZPJMESA-N 495.649 4.292 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 409340854 BNUFFGYRODUONX-CQSZACIVSA-N 473.396 4.352 0 40 JIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)CC2)c1 585272099 FOQJKVDBESBXGZ-SANMLTNESA-N 459.030 4.382 0 40 JIAB COc1ccc(C)cc1CC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643560019 ILDNWRFOQOEYSO-MUUNZHRXSA-N 464.606 4.077 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3snnc3C)ccc21 643578696 NHTQMFYXAKXUSJ-UHFFFAOYSA-N 457.644 4.304 0 40 JIAB Cc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)c(C)c1 643581422 AMHBWULLISANOD-VWLOTQADSA-N 471.686 4.123 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@H]2CCC(=O)N(c3cccc(F)c3)C2)C1 1124962935 SRVQJJGGGNDNNT-QRVBRYPASA-N 451.542 4.326 0 40 JIAB CCc1ccccc1NC(=S)N(CCN1CCOCC1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 894951 JBQVODHGSNCIIV-UHFFFAOYSA-N 478.662 4.239 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3 1246873 FIGCDBKDNQQQAB-OAHLLOKOSA-N 471.648 4.076 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3OC)C(=O)NCc3ccccc3)c(=O)[nH]c2c1 1327613 XBOLNBWHWRIFGL-UHFFFAOYSA-N 457.530 4.457 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 1374098 OVAURXJUMIWNAH-QFIPXVFZSA-N 488.592 4.460 0 40 JIAB CC[C@](C)(C(=O)Nc1ccc(OC)cc1)N(Cc1cccnc1)C(=O)CSc1nc(C)cc(C)n1 1405473 XSIWYGZXSFIZDU-AREMUKBSSA-N 493.633 4.425 0 40 JIAB O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)NCCc1ccccc1 2395932 ZGJPAVMNXNTVTB-UHFFFAOYSA-N 470.598 4.111 0 40 JIAB O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 2662740 NVHWXMWUXXRXPE-UHFFFAOYSA-N 497.929 4.417 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3cccc(C)c3)c3cc4c(cc3c2=O)OCCO4)cc1OC 2691872 IXXVLWTVOXDWID-UHFFFAOYSA-N 471.509 4.378 0 40 JIAB aggregator COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc4[nH]c(=O)[nH]c4c3)c3ccccc3n2)cc1 3305867 WBHCATNMSVPOMQ-UHFFFAOYSA-N 453.454 4.120 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1C(F)(F)F)C(=O)NC(N)=O 3340933 SCRQCKDHYMRJNU-SNVBAGLBSA-N 469.876 4.282 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 3378771 AVYZYYIWBLNBRB-AWEZNQCLSA-N 451.573 4.457 0 40 JIAB C[C@@H](c1ccccc1)n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 3433964 LSRHWHCKXSYDTF-KRWDZBQOSA-N 473.554 4.143 0 40 JIAB Cc1ccc(NC(=O)c2cc(I)cc(I)c2N)c(C)c1 4014117 SGWZCWRTOMYDGA-UHFFFAOYSA-N 492.098 4.347 0 40 JIAB COCCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc3c(c2c1=O)CCC3 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O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1cccc2ccccc12 9391649 KXCGQOXEEVZAJF-CTNGQTDRSA-N 499.592 4.062 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3N2)cc1OC 9410612 SSDLHDGRGKBIEW-MLGOLLRUSA-N 451.405 4.109 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)C(C)(C)C)s2)sc2c1CCC2 9444108 HPGWKIVCNODCKS-JTQLQIEISA-N 482.653 4.369 0 40 JIAB COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 9492658 FUILDYLTSUMLPT-UHFFFAOYSA-N 482.587 4.131 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9536615 FFHDOLCIILEKKF-RCZVLFRGSA-N 479.989 4.391 0 40 JIAB O=C(COc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1Cc1ccc2c(c1)OCO2)N1CCCC1 9596470 ATAYGLZOFARSBE-HHHXNRCGSA-N 485.540 4.183 0 40 JIAB Cc1cc2occ(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)c2cc1C(C)C 9632206 ULSJLLAKJYEJNO-UHFFFAOYSA-N 456.564 4.067 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1ccc(F)cc1 9731869 WVMFWDXWZOWCFD-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@H]1CC(=O)N(c3ccccc3OC)C1)CC2 9765305 AEWZRRGMGGCOEG-RBTNQOKQSA-N 486.568 4.240 0 40 JIAB Cc1c(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)sc2ccccc12 9834940 RTJRKCFCUKDOPN-XMMPIXPASA-N 450.516 4.021 0 40 JIAB CCN(C(=O)[C@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1 10087481 PNRPWTGOEIIQTA-AZUAARDMSA-N 499.658 4.064 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc2)cc1Cl 10313840 QWVOJXMCCOIDRU-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1nccn1-c1ccc(Br)cc1 10886804 QXBYQWMYEAFCIM-UHFFFAOYSA-N 452.355 4.214 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)s1)c1ccccc1 11916822 FYHNUMDJCFZJMY-UHFFFAOYSA-N 480.527 4.192 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996931 LUWJYYFQXXQPIW-FQEVSTJZSA-N 467.591 4.468 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12529027 NLTFCTYZXGGBNH-ZDUSSCGKSA-N 450.486 4.430 0 40 JIAB COc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)ccc1OC(F)F 12564023 SEIOTZWYGZXGLJ-UHFFFAOYSA-N 491.516 4.248 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl 12710750 GYLZJKDPOYDKAK-UHFFFAOYSA-N 470.957 4.286 0 40 JIAB CCC(=O)N(c1nnc(SCc2nc3scc(-c4ccco4)c3c(=O)[nH]2)s1)C1CC1 12803284 LUJHHWSHQLKFSM-UHFFFAOYSA-N 459.578 4.294 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12995320 IHMCDQVJZBUFTD-MRXNPFEDSA-N 452.979 4.017 0 40 JIAB CC(C)N(C(=O)COC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)C(C)C 13038314 YKOCIPJJOWFTBL-UHFFFAOYSA-N 488.650 4.265 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 13058892 XIGITBLPZQPCMZ-UHFFFAOYSA-N 496.029 4.361 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N2CCCC2)cc1 13121176 IRENMABSRBJIAB-RUZDIDTESA-N 479.602 4.063 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 13387838 MTOFFUHPEHLIHS-MJBXVCDLSA-N 473.293 4.215 0 40 JIAB Cc1sc(NC(=O)CN2CCc3ccccc3C2)nc1-c1ccc2c(c1)CCN2C(=O)C1CC1 13565787 SAYBZTMDTZSQOY-UHFFFAOYSA-N 472.614 4.414 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 14276965 JLYDXNXYSKOJLL-UHFFFAOYSA-N 489.085 4.428 0 40 JIAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Br)cc1 14313405 TWPMBXKOMUXRBY-LLVKDONJSA-N 480.211 4.254 0 40 JIAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1 15020388 MYARMSDWGUYRGM-IRXDYDNUSA-N 486.569 4.399 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cc(Cl)ccc3-n3cncn3)ccc2Cl)C1 15321477 UVRKRWGOJLIVDI-CQSZACIVSA-N 494.404 4.247 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)CSc4ccccc4)c3)nc2s1 15772439 VZNHTVMMDDXOJA-UHFFFAOYSA-N 494.598 4.191 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1 16043762 CVDQABYWWIOEAV-IYBDPMFKSA-N 489.981 4.414 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051389 YXZZAFOQGPNJDL-JOCHJYFZSA-N 488.613 4.047 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936097 VQMYVWRQZIAMEA-XMMPIXPASA-N 496.585 4.263 0 40 JIAB COc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004613 QOHMWKHVMCXQIC-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20012607 IAHBFKFBEDPLKJ-OAQYLSRUSA-N 496.629 4.389 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(F)ccc2C)C1 20017562 AJSJDNLNEJPJPL-HNNXBMFYSA-N 454.951 4.226 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 20105445 URNIVVNQIFUNJO-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 20110713 ZYLOQVBYFQAFKK-UHFFFAOYSA-N 477.355 4.100 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449624 GBTGPNXJZHRSHO-MRXNPFEDSA-N 482.533 4.395 0 40 JIAB O=C(Cn1nc2c3cc(F)ccc3n(Cc3ccccc3F)cc-2c1=O)NCc1ccc(F)cc1 20937316 JRUMQQOGHSESNJ-UHFFFAOYSA-N 476.458 4.085 0 40 JIAB COc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 22278114 XHSPJHAQDRGORK-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(CN1C(=O)CCOc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 22324323 YPJHENFWTSMDGH-UHFFFAOYSA-N 466.541 4.030 0 40 JIAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 22521596 AGKLDWMIHRXQBA-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB CCOC(=O)C1=C(COC(=O)CSc2cc(Cl)ccc2Cl)NC(=O)N[C@@H]1c1ccco1 24013917 RWNYCPTWQZQAQL-GOSISDBHSA-N 485.345 4.093 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)CC1)N1CCCC1 25194680 MGPARDZTUVNUOT-UHFFFAOYSA-N 458.027 4.013 0 40 JIAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 25256519 WPTDIYWAQCHUNO-GPWHBBDMSA-N 481.570 4.112 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCOc3ccccc3)CC2)c1 25607493 HUVZQGVLDIHZEU-UHFFFAOYSA-N 482.584 4.385 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 26119745 KAOOFFPVTHAEFZ-UHFFFAOYSA-N 464.609 4.243 0 40 JIAB COc1ccc(-c2nc(CSc3nnc(N4CCOCC4)n3CC(C)C)cs2)cc1OC 26665071 NFJRUDSYLRGGLL-UHFFFAOYSA-N 475.640 4.204 0 40 JIAB Cc1ccccc1OCC(=O)N[C@@H](Nc1sc2c(c1C(N)=O)CCCC2)C(Cl)(Cl)Cl 27016682 CZNAOIUBOOMAQY-IBGZPJMESA-N 490.840 4.338 0 40 JIAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccccc3Br)n2)cc1 32624113 NIVFPVKJZGVXLL-UHFFFAOYSA-N 481.755 4.394 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)cc1 32721465 BDKLFBFGVYQSNM-JQIJEIRASA-N 456.589 4.222 0 40 JIAB O=C(CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12)Nc1ccc(F)c(F)c1 33284403 OAKAYWSZUQGKGV-UHFFFAOYSA-N 457.437 4.130 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccccc2)cc1C 33731036 VPZWCQPVSRYWJK-FQEVSTJZSA-N 452.576 4.072 0 40 JIAB COc1ccc([C@@H]2Oc3ccccc3-n3c(-c4ccc(F)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 35178606 CQVXZZCSTOEYQA-SANMLTNESA-N 483.499 4.324 0 40 JIAB O=C(CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCc1ccc(Cl)cc1 38486879 FYUBGPOPSVDJEM-UHFFFAOYSA-N 466.929 4.245 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3)o2)cc1 39757960 DDZOFNVKQWHWLZ-UHFFFAOYSA-N 457.490 4.316 0 40 JIAB O=C(Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)c1cccc(OCc2cn3ccccc3n2)c1 40072038 ZFKIMMHQUXUEHW-HSZRJFAPSA-N 456.502 4.283 0 40 JIAB CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)cc1 41086279 QRUDZSUVRFKFHU-UHFFFAOYSA-N 452.565 4.353 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 44880866 BEJYVHGPZOTZMN-UHFFFAOYSA-N 496.629 4.483 0 40 JIAB COc1ccc([C@H](CN2CCOCC2)NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)cc1 48365565 NYYYAXNKXPSVBE-OPATVPMHSA-N 493.629 4.242 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c(C)c1 49008841 QEBRYJZGHYMIEE-UHFFFAOYSA-N 467.982 4.401 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1OC 51357554 WMWICWLZOGILGW-UHFFFAOYSA-N 479.533 4.332 0 40 JIAB CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccccc12 57524023 KEDVQAGMZKWQRG-UHFFFAOYSA-N 457.559 4.445 0 40 JIAB O=C(CNC(=O)c1ccccc1Cl)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58171238 MRZRGZSPGKMJFT-UHFFFAOYSA-N 462.981 4.031 0 40 JIAB Cc1csc(CCCCNC(=O)c2cc(C)c(C)c(S(=O)(=O)N3CCC(C)CC3)c2)n1 58295190 RLJBWHOAXCJZPY-UHFFFAOYSA-N 463.669 4.242 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)nc1 62006698 TTWZVALDEMQZMS-MRXNPFEDSA-N 473.392 4.428 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)c(OC)c1 67240029 PNMMFZQHQDDCPT-INIZCTEOSA-N 495.557 4.070 0 40 JIAB CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(=O)N[C@H]1c1ccccc1 71195262 AAQWNQSAOXDVRJ-SFHVURJKSA-N 473.323 4.100 0 40 JIAB COc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 89473765 OFKICCQQUHJGHF-UHFFFAOYSA-N 457.935 4.457 0 40 JIAB CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@H]2C1=O 100913282 AYOHHULIYDNMGQ-OCCSQVGLSA-N 493.656 4.200 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 101344014 ZESFOJLOHYIQFI-CWBXHPNXSA-N 473.891 4.241 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102084161 WMLQANMTBYRRIU-SJUWYAIISA-N 470.525 4.062 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)c1 222688278 MONFIMZJMUMEHR-IBGZPJMESA-N 480.586 4.223 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1c2ccccc2C[C@@H]1C 222778658 JOVFYCPEBUYITL-IBGZPJMESA-N 462.571 4.103 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1cc(Cl)cc(Cl)c1 223519182 GRAFNRWXXALDNT-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223559036 KQFWYSPFTQAKGP-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223691739 FSCDHMYQMIOZKD-XMMPIXPASA-N 477.605 4.095 0 40 JIAB C[C@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 224207014 LNFWLUGBKBPARS-VQIMIIECSA-N 469.434 4.455 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224473071 OLLJOEFTDYQACF-KRWDZBQOSA-N 477.399 4.026 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224756519 SJAJQFIOKWBVGL-KRWDZBQOSA-N 473.411 4.476 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224795480 RLGXMHPGHAKSQI-QGZVFWFLSA-N 463.965 4.397 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 225146341 KGZBDIOAHFDMFP-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)cc1NS(C)(=O)=O 225471064 ANKYBOYCLDXSTG-MOPGFXCFSA-N 474.633 4.009 0 40 JIAB Cc1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1 225501039 GFWCEJXFAQFHPH-DQEYMECFSA-N 468.586 4.187 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1N1CCCC1=O 225750504 MZYHOUQZTCAHGF-UHFFFAOYSA-N 493.610 4.347 0 40 JIAB COCCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1C(F)(F)F 225954097 CVRQELIICLRMFZ-UHFFFAOYSA-N 499.482 4.438 0 40 JIAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 257206703 BEPYKYDZMUSMCQ-IBGZPJMESA-N 462.525 4.323 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc1 257226698 FLTLHGDUVBFKKY-DEOSSOPVSA-N 476.960 4.329 0 40 JIAB C[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)c1cccc(-c2cncnc2)n1)[C@@H]3Cc1ccccc1 257327003 WZLPBYFQVVQVLU-KVFWAJHPSA-N 453.590 4.285 0 40 JIAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)c3cccc(CN4CCCC4=O)c3)n2)c1 257331920 XUWPVUOJOPTVKS-DEOSSOPVSA-N 456.546 4.252 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 260845569 UGYLIGLIQUNNDX-BKMJKUGQSA-N 494.613 4.369 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1I 408549334 XOEFYOKLIYKTOL-UHFFFAOYSA-N 497.807 4.165 0 40 JIAB CC(C)OCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408577673 IYJZSCCZLPDTPV-UHFFFAOYSA-N 491.375 4.202 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1OC 408624492 QLUQDLNGZSLXFB-UHFFFAOYSA-N 484.618 4.228 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 408627303 ZGJGRAGGWJYXBB-GOSISDBHSA-N 454.548 4.492 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2OC)c(Cl)c1 408635419 AVGQVJWMLGQRAV-UHFFFAOYSA-N 461.367 4.098 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408660536 AFOHUYHVHVHQKT-UHFFFAOYSA-N 480.439 4.171 0 40 JIAB O=C(Oc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)c1ccccc1Br 408757002 VLOUPVIYAPTMCB-DEDYPNTBSA-N 477.339 4.439 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc5c(c4)OCO5)c(=O)n31)c1ccccc1CC2 408757923 SFYSEVFPJHKGCU-SUAMDDGLSA-N 494.572 4.056 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408824608 INAWBAGHGCBDSS-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409028425 NVRBTWWUNYSTKY-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)Cc2ccccc2)cc1 409064825 QCBNDBDFPOGISC-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409341003 CZRZXVRMESMXDS-OAHLLOKOSA-N 480.619 4.438 0 40 JIAB COc1ccc([C@@H](O)CN(C(=O)Nc2cc(SC)ncn2)[C@@H](C)Cc2ccccc2)cc1 1663559235 JOPIDUBAUFHAOF-UWJYYQICSA-N 452.580 4.406 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1 879431 SWRAMLFHEGMNJG-OAQYLSRUSA-N 455.555 4.444 0 40 JIAB Cc1oc2cc(OCC(=O)NCCCCCC(=O)O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 1749968 MPKBTQBMBNNQNC-UHFFFAOYSA-N 495.528 4.070 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 1985219 SGPRLNBROUHVOF-UHFFFAOYSA-N 462.889 4.240 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2092081 WYVGQOOSWAZVFT-NRFANRHFSA-N 457.548 4.107 0 40 JIAB biogenic O=S(=O)(Nc1nc2ccccc2nc1NCc1cccs1)c1cccc2nsnc12 2222889 HHBMIWKJVZQHOU-UHFFFAOYSA-N 454.562 4.109 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc(=O)c2c1 2352896 DQBUPBQECIMBQP-OAHLLOKOSA-N 454.548 4.083 0 40 JIAB COc1nnc(-c2ccc(N3CCOCC3)c(NC(=O)COc3ccccc3)c2)c2ccccc12 2396545 SAWZOOXFOFNTIL-UHFFFAOYSA-N 470.529 4.160 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2C1=O 2633984 YONSUUGCCLWPEX-KRWDZBQOSA-N 471.513 4.046 0 40 JIAB COc1cc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc(OC)c1 2689834 AQQCBMYMTSYYJX-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3cc(C)ccc32)cc1 2690974 DACLHQUFKLSCBT-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB Cc1ccc(CSC2=Nc3ccccc3C3=N[C@@H](CC(=O)NCc4ccco4)C(=O)N23)cc1 2967950 YYYYYCXSVPVSEK-NRFANRHFSA-N 458.543 4.186 0 40 JIAB O=S(=O)(c1cccs1)N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1 3383802 GTOLZBQSVBPZBZ-UHFFFAOYSA-N 459.618 4.244 0 40 JIAB COC(=O)[C@]1(c2ccc(N(C)C)cc2OC)C[C@H]2CCCN(CCc3c1[nH]c1ccccc31)C2 5615920 PIFNLEHBGRNRKU-GDJIYFAZSA-N 461.606 4.360 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2Br)nc2sc3c(c2c1=O)CCC3 6905266 HFTYJORENUZCSK-UHFFFAOYSA-N 494.436 4.086 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2nc(SCC)ncc2Cl)c(C(=O)OCC)c1C 8612056 QFQUBLLWQYBDDQ-UHFFFAOYSA-N 457.961 4.218 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCC1 8692873 GHHDXBLHUJRSTK-UHFFFAOYSA-N 454.514 4.345 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8736194 JDHQXRKRKRMQEF-JOCHJYFZSA-N 464.997 4.370 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 8831701 NEMKTTDGBQNYKC-UHFFFAOYSA-N 464.616 4.146 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(F)c3)cs2)c1 8850105 KTFBONFFBQUNOC-UHFFFAOYSA-N 458.540 4.153 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)[C@H]2CCS(=O)(=O)C2)cc1 8869630 UECBCNAJIFPUER-IBGZPJMESA-N 473.978 4.399 0 40 JIAB CC(C)(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8869782 QSFGYJKGLPTZKF-HXUWFJFHSA-N 494.451 4.341 0 40 JIAB CC(C)(C)N1C(=O)[C@@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 8993076 HMQDXAOLKZRNAW-BQJUDKOJSA-N 452.913 4.346 0 40 JIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1C(=O)NC1CCCC1 9113675 QUQBZPBNBKQSSN-QHCPKHFHSA-N 463.578 4.296 0 40 JIAB CC(C)n1nc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2c1=O 9119322 LVCHWCNNONOEPX-OAHLLOKOSA-N 462.531 4.285 0 40 JIAB Cc1cc(C(=O)COC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(C)n1C1CC1 9137228 YZGCGWPYWSDHMD-UHFFFAOYSA-N 455.514 4.238 0 40 JIAB COc1cc(OC)cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 9223695 MJOYWRJBBDLPJQ-DQEYMECFSA-N 482.540 4.081 0 40 JIAB Cc1cccc(C)c1OCc1nnc(SCC(=O)NC(=O)NC2CCCC2)n1-c1ccccc1 9285627 YPFWETBGWHQTMU-UHFFFAOYSA-N 479.606 4.324 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N1CCCN(Cc2ccc(Cl)cc2)CC1 9366490 WJELFJJTFDLFDK-UHFFFAOYSA-N 473.820 4.008 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c(=O)c2c1C 9396708 GGPCCCUYYHYRFZ-LBPRGKRZSA-N 497.545 4.006 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCC[C@H]1c1nnc2ccccn12 9516207 OWWFTNALZBEEGM-IBGZPJMESA-N 475.574 4.410 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 9517987 HTWNMTCQSXOUNQ-ZDUSSCGKSA-N 456.930 4.403 0 40 JIAB CCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519085 HTHMQVWVZZZKNR-GOSISDBHSA-N 459.550 4.277 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2nnc(-c3ccccc3)o2)nnc1-c1ccncc1 9562305 ADCMFYXXBKPXDE-UHFFFAOYSA-N 469.530 4.419 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1Cc1ccc(F)cc1 9593673 ZDUOMZPCSOILGQ-MHZLTWQESA-N 459.521 4.259 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9711850 RVKDUXDBWRUXNF-OAHLLOKOSA-N 455.609 4.297 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc2sc3c(c2c(=O)n1CC)CCCC3 9730429 DDHWFLHUGIQODW-UHFFFAOYSA-N 499.658 4.269 0 40 JIAB Cc1nc(SCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)n(C2CCCCC2)c1C 9731237 FHCMYIXQVBUFBW-NRFANRHFSA-N 461.653 4.318 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(C)cc3c2=O)cc1 9857265 QFWBCAHSWYGMTF-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCc3ccc(C)cc3)cc2)cc1OC 10110504 IGOGGFHGBXCBHE-UHFFFAOYSA-N 482.602 4.200 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2ccccc2)cc1C 10301739 AEBFSGCSKFOCBX-UHFFFAOYSA-N 478.614 4.170 0 40 JIAB COc1cc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc(OC)c1O 10353182 YRFYTBVQTDDIAB-OAQYLSRUSA-N 480.546 4.054 0 40 JIAB COc1ccc(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 10541304 MRDJQYXNSLYRTB-QGZVFWFLSA-N 450.988 4.111 0 40 JIAB Cc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)CC2)cc1 10960926 NOHIQAGQTAJJKB-UHFFFAOYSA-N 460.665 4.329 0 40 JIAB CCn1ncc2c(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)cc(-c3cccs3)nc21 11326699 QKAHAUKCZGQNOR-UHFFFAOYSA-N 483.600 4.445 0 40 JIAB COc1ccc2c(c1)c(CC(=O)O[C@H](C)C(=O)NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 11444719 STQNJHIFXUFMSU-OAHLLOKOSA-N 468.937 4.053 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-n2cccc2)cc1 12342322 MVGRZOQWSVYQST-UHFFFAOYSA-N 467.938 4.229 0 40 JIAB COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)c1OC 12415817 YMAFOJAPKXDOBG-UHFFFAOYSA-N 452.442 4.052 0 40 JIAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2F)o1 12470631 KJMXOXNMDUIKOD-OAQYLSRUSA-N 496.568 4.131 0 40 JIAB Cc1cc(C)c2c(NC(=O)CSc3ccccc3C)c(C(=O)N3CCOCC3)sc2n1 12523435 RFPRXBBGLDLDFE-UHFFFAOYSA-N 455.605 4.425 0 40 JIAB O=C(Nc1cccc2cccnc12)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 12533130 MTYCXNIRJHYFHS-UHFFFAOYSA-N 452.923 4.014 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nnc(N3CCCCC3)n2-c2ccc(C)cc2)cc1OC 12539176 XAAFSWPSPKWUFN-UHFFFAOYSA-N 495.649 4.334 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2cc(C)ccc2C)cc1)N(C)C 12604921 PWIQHOWNXFJSSM-HSZRJFAPSA-N 481.618 4.146 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12713537 CUEIFUHNKJFQDO-QHCPKHFHSA-N 479.581 4.317 0 40 JIAB C[C@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1nc(-c2ccccc2)cs1 12791465 AXXLOAWZNIJKLR-PSLXWICFSA-N 465.556 4.309 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O 12794645 TWYSZQXIKFLVKL-UHFFFAOYSA-N 488.569 4.474 0 40 JIAB Cc1nc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nn1-c1ccc(F)cc1 12795934 FEGBEVLBKCXJSV-UHFFFAOYSA-N 469.826 4.098 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)NC(=O)NC12CC3CC(CC(C3)C1)C2 12797196 UXYUKRSEDBSFAP-UHFFFAOYSA-N 491.617 4.473 0 40 JIAB CC[C@H](C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 12806399 PCUHYECMRAHCQY-GSHUGGBRSA-N 496.658 4.156 0 40 JIAB CN1CCCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c2nc3ccccc3nc21 12818428 YSCBRMKCLJSEQY-UHFFFAOYSA-N 466.954 4.298 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)CC2=O)c(OC)c1 12874470 SAMZAEZCQARAEB-INIZCTEOSA-N 465.531 4.022 0 40 JIAB COc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 13030625 DJXQDZKQTVMHHZ-MUUNZHRXSA-N 499.615 4.372 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2cccc(F)c2)N(c2ccc(C)cc2)N1 13038493 DODPQHGGCPUGBL-ZEQRLZLVSA-N 454.505 4.254 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1F 13151128 OYFCVNVOPCIGJE-QFIPXVFZSA-N 498.580 4.396 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507694 NEVLIOVXSBVEEN-XMMPIXPASA-N 497.592 4.429 0 40 JIAB COc1cccc(-c2ocnc2C(=O)N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1 13565435 BHPHVORZMUPCHD-UHFFFAOYSA-N 481.552 4.467 0 40 JIAB Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@@H](c3ccc(O)cc3)C2)c(=O)o1 13607396 QRRLCRVNEGCRGW-HXUWFJFHSA-N 474.448 4.061 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13779203 NKIHNNUESUQASV-WZYRSQIMSA-N 473.891 4.241 0 40 JIAB CC(=O)Nc1ccc([C@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13893693 RKIMNICENZQKNX-VWLOTQADSA-N 495.535 4.435 0 40 JIAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CCC2 13988143 FJZMGTAJIBLRGT-JQIJEIRASA-N 461.518 4.486 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1 15787087 JBTZIDJISQPGHN-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)cc3)ccc21 16162898 WOAOGHGGIYKUBW-UHFFFAOYSA-N 451.548 4.082 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@@H](C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16859783 QWCUAEWOHUMGIO-HNNXBMFYSA-N 486.450 4.039 0 40 JIAB Cc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 19931316 JYWBUWTYERZFCV-XMMPIXPASA-N 450.604 4.126 0 40 JIAB CC(C)c1ccccc1OCCOC[C@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 19938648 NJVQGFPZFVBRAB-JOCHJYFZSA-N 466.544 4.407 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 20061019 GPPJEBANESWQRL-CQSZACIVSA-N 491.462 4.206 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)cc1 20457329 ZNSRJFJVQODYEF-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1 20493958 DSIALSHMZNIJIN-UHFFFAOYSA-N 485.389 4.210 0 40 JIAB O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2cccs2)C1 20503632 KZBINLZMJDLONG-RBBKRZOGSA-N 461.631 4.028 0 40 JIAB biogenic,in-vitro COc1ccc(-c2noc(CCCCCNC(=O)COc3cccc4c3OC(C)(C)C4)n2)cc1 21558483 LTWMTAKVXSOTEC-UHFFFAOYSA-N 465.550 4.367 0 40 JIAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786434 IMMMSOCYFUQJBC-OAQYLSRUSA-N 468.575 4.187 0 40 JIAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)CCCC4)nc12 22998664 YUBIDCIFFBVXPW-UHFFFAOYSA-N 481.618 4.171 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc1OC 23018970 RLVIIVRGNOWDSR-UHFFFAOYSA-N 490.326 4.032 0 40 JIAB O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)Nc1cc(Cl)ccc1-n1cncn1 23070120 GGZAGZMTVJJHTN-UHFFFAOYSA-N 481.921 4.030 0 40 JIAB O=C1N[C@H](c2cc3ccccc3nc2Cl)[C@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 24632856 IVOOQTBOQHTKOD-HBUWYVDXSA-N 455.845 4.054 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCCCOCc1ccccc1 24969778 KELTUDYAIFNKMZ-UHFFFAOYSA-N 459.575 4.145 0 40 JIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1 27451669 OJBREAZIOVBLLY-UHFFFAOYSA-N 452.820 4.282 0 40 JIAB Cc1cc(I)cnc1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 32125142 PVLSUVIGQIESKH-UHFFFAOYSA-N 453.349 4.419 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@H](C)C(=O)N3CCc4ccccc43)cc2)cc1 32911151 JBXFHJLJVCVHPW-LJQANCHMSA-N 450.560 4.177 0 40 JIAB O=c1c2cn[nH]c2nc(SCc2nc(-c3ccc(Br)cc3)no2)n1-c1ccccc1 33292202 UQTFTLARMJCWNS-UHFFFAOYSA-N 481.335 4.214 0 40 JIAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(OC)c(Cl)c2)cc1 35372928 LQFDAMHEBNJHJV-UHFFFAOYSA-N 487.025 4.352 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1N1CCCC1=O 44884019 MSPBSZARCJXJOU-UHFFFAOYSA-N 484.549 4.019 0 40 JIAB COc1ccc(OC)c(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccccc4)no3)CC2)c1 49006489 HPLRNWZKAXZZTE-UHFFFAOYSA-N 499.571 4.349 0 40 JIAB COc1cc(OC)c([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)cc1OC 49546410 PCTHWSPNUSEYGZ-HNNXBMFYSA-N 456.882 4.329 0 40 JIAB COc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4cccc(OC)c4OC)oc3C)ccn2n1 64977341 GXYDJSZEAGHTTK-UHFFFAOYSA-N 472.501 4.201 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985412 WYFRFTGHAXAPIT-QHCPKHFHSA-N 452.532 4.069 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1OC 67217451 OXTMGGZECFCEGG-UHFFFAOYSA-N 499.589 4.320 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67237274 OMZDBVOSLHVWIO-QGZVFWFLSA-N 462.575 4.309 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1ccccc1Cl 67318281 PUOVINRLUYGTFN-UHFFFAOYSA-N 471.904 4.083 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1OC 67689541 VJXUAEJNYKZOLD-UHFFFAOYSA-N 495.626 4.126 0 40 JIAB O=C(Nc1ccccc1Cn1cncn1)C(=O)N[C@@H](CCCc1ccccc1)c1ccccc1 84528527 JNZNHMXNPRHLMN-DEOSSOPVSA-N 453.546 4.145 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C)cc4Br)o3)C2=O)o1 107913818 AEBCSFISRMLGPZ-YVLHZVERSA-N 485.290 4.490 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 217478302 CUTOKFZGXBLTNF-KRWDZBQOSA-N 454.548 4.088 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 222847706 CNGXFRFPEIVKQQ-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)c(C)c1 222869820 SCQTZQZNKITHAJ-SANMLTNESA-N 460.574 4.077 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 223143289 MLDMMQKVIXOVDU-SJORKVTESA-N 477.399 4.169 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 223482114 DEKYBNKVGLDKAI-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 223639194 RFNTZZBSINPEHM-OAHLLOKOSA-N 485.433 4.421 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225517358 SOHIPCJGJVIWJL-DEOSSOPVSA-N 450.579 4.445 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCC1 225801335 MNTYVGMTUMUJNB-UHFFFAOYSA-N 472.683 4.045 0 40 JIAB O=C(CN1C[C@@H](c2cccc(F)c2)[C@@]2(CCCC(=O)N2)C1)Nc1ncc(Cc2ccccc2F)s1 257332207 XWFZDQYWTIAHEO-HFZDXXHNSA-N 496.583 4.089 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCC[C@H](C)C3)cc(N3CCC[C@H](C)C3)n2)cc1 260710210 DURMTHOFYOEVLJ-OALUTQOASA-N 468.671 4.444 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](CC)c2ccc(OC)c(C)c2)S(C)(=O)=O)cc1 260846774 ZCQUXIVXLLQZMW-FGZHOGPDSA-N 462.612 4.214 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2CC)c1 408596662 UCBWZCJOSSMFFA-UHFFFAOYSA-N 468.579 4.401 0 40 JIAB CCCc1nc(S/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)O)n[nH]1 408631774 LGZHUDVXYGFYKL-UNOMPAQXSA-N 469.519 4.261 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)ccc1Br 408648601 ZPFNLUNGKPVVLM-UHFFFAOYSA-N 490.375 4.256 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 408663843 OYOMONFIDUYICU-SFHVURJKSA-N 462.424 4.042 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408666219 PBCLKMVPBYFDCI-HJNYFJLDSA-N 472.541 4.026 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 409025830 XWFGKJLFKZDBTP-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB Cc1ccccc1CN(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409063735 MKPYUENIOLLPCD-UHFFFAOYSA-N 456.995 4.498 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(C)c3OC)C2=O)cc1 409104947 LMBVZYFGZVGMRV-XDHOZWIPSA-N 456.520 4.086 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)Nc1ccc2c(c1)OCCO2 409206282 STRYELQHGROSSR-CAOOACKPSA-N 493.310 4.034 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C1=O)Nc1ccccc1F 409230702 FRMAISOIKMZPPQ-OEAKJJBVSA-N 486.478 4.499 0 40 JIAB O=C(O)c1ccc(COc2ccccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 409384666 DMFUTXSPFCDDCJ-STZFKDTASA-N 480.542 4.013 0 40 JIAB C[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccc6ccccc6n5)CC4)nc(O)c23)C1 615542162 OAOHBRIAFWRADG-KRWDZBQOSA-N 487.629 4.351 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccccc2F)Cc2cc(F)c(F)cc21 643581397 POCRCCWCFBRZRU-UHFFFAOYSA-N 461.528 4.144 0 40 JIAB CN1CCCCCCN(C(=O)c2cccc(N)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581884 GATKNMHAJNNFIJ-GGAORHGYSA-N 450.583 4.142 0 40 JIAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1ccc(Br)cc1 903416 KNNNGFMTKIDJDM-UHFFFAOYSA-N 493.456 4.490 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927413 SZHPCBOLGVZPAA-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3sccc3C)c2=O)=N1 1096026 RMMUXUAAOAGOSA-IMEWXKHHSA-N 492.647 4.410 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c(C)c1 1339492 KLRRAKJYSOIYQU-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)cc1OC 1341433 GSMBXILHOKOLQL-UHFFFAOYSA-N 472.545 4.424 0 40 JIAB COc1cc(C(=O)N2CCC[C@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc(OC)c1OC 1363855 DOGUHCMJQJEVLL-HNNXBMFYSA-N 457.914 4.436 0 40 JIAB COC(=O)[C@@H](Cc1cc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C 1426032 UWLNJKXRFLCMTE-OAQYLSRUSA-N 462.502 4.268 0 40 JIAB COc1cc2c3c(c1)-c1c(ccc(OC)c1Oc1nnnn1-c1ccccc1)C[C@@H]3N(C)CC2 1565752 MBCIKVGZJTVLBI-NRFANRHFSA-N 455.518 4.224 0 40 JIAB COc1cc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc(OC)c1 2395538 ISZMJCHEDFBMHF-UHFFFAOYSA-N 485.587 4.464 0 40 JIAB CCN(CC)CCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 2406000 GYAQCNHWEKYAQD-UHFFFAOYSA-N 484.670 4.071 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=N1 2704258 URCMTVTUDJLNQA-DDYRAIOVSA-N 476.982 4.041 0 40 JIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1-c1ccccc1 3406092 UUZVFICWPPYMDB-INIZCTEOSA-N 462.531 4.361 0 40 JIAB CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC)[C@@H](OC)[C@H]1OC 5063439 BVYAJDHLPIZSND-QLHPUIKHSA-N 478.585 4.411 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301675 YRTLSKOISLUHMT-OFVILXPXSA-N 490.652 4.446 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)N1CCN(c2ccccc2)CC1 6457370 NKGLEJNSQDHTTD-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C(=O)O)cc1)c1ccccc12 8439338 PXEBOXVHVHEDQT-UHFFFAOYSA-N 483.498 4.197 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1C)c1ccccc1 8861293 AVFLESGKEMHTRT-QGZVFWFLSA-N 472.574 4.099 0 40 JIAB CN(C)S(=O)(=O)c1cccc(-c2nnc3n2N=C(c2ccc(-c4ccccc4)cc2)CS3)c1 8880330 LVSURULJGBMIPA-UHFFFAOYSA-N 475.599 4.221 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@](C)(O)CC(=O)[C@@H]2C(=O)Nc2ccccc2)cc1 8927003 SSHMUHGZRLMTMG-WWQFTLRMSA-N 472.541 4.012 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2Br)n1N 8966386 VHXJFJHEKDJTSX-JTQLQIEISA-N 482.791 4.203 0 40 JIAB CCOc1ccc(OCc2nnc(SCC(=O)N3CCCC3=O)n2-c2ccc(Cl)cc2)cc1 9023657 XTPFQHIJTGHDGP-UHFFFAOYSA-N 486.981 4.140 0 40 JIAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)cc2)CC1 9207343 JRWTWRNSIIBGDU-MUUNZHRXSA-N 470.573 4.482 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(S(=O)(=O)NOCc2ccccc2)c1 9217750 JBDAETQOCWBLBO-UHFFFAOYSA-N 465.575 4.339 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238541 ZSVDHSSCHZDQAW-FCHUYYIVSA-N 459.550 4.468 0 40 JIAB CC(C)(C)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(F)(F)F)c4)nc32)cc1 9296881 HQQWKCMULSTRMC-UHFFFAOYSA-N 455.440 4.191 0 40 JIAB CCOc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)c1ccco1 9378578 WKVZVNNZLJCDBA-HXUWFJFHSA-N 453.520 4.041 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9465829 FXZYRTOCOMORBX-DEOSSOPVSA-N 471.509 4.239 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCC(=O)c1ccc(C)cc1 9507377 AYOXGTYPVNDHFG-UHFFFAOYSA-N 458.580 4.170 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1 9525743 GTTLNMLENJTLLX-JSZXIJHASA-N 464.304 4.482 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(OC)cc(OC)c3)s2)cc1 9600111 QBJOBOKCRWRPCU-UHFFFAOYSA-N 458.565 4.101 0 40 JIAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1 9607923 MCKKIBNMUHCYSH-OAHLLOKOSA-N 498.992 4.062 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 9633155 VCKQNJUJNFDTMA-WUXMJOGZSA-N 479.396 4.284 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Br)cc1 9634568 HMJYEHSUYQGBQY-WMLDXEAASA-N 488.407 4.457 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCCO3)c1 9663261 HNDZXKRCLJQEDI-UHFFFAOYSA-N 472.950 4.184 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cccc(Cl)c1Cl 9663701 CSEAFKAKKZXYAP-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9750345 VWBMCLIFUYUIBF-OAHLLOKOSA-N 465.531 4.061 0 40 JIAB CN(Cc1ccsc1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9781230 QNURFTMHMUNDHJ-UHFFFAOYSA-N 464.572 4.475 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(C(C)=O)cc1)CC2 10025735 BNXCNSKUJQGOIE-QHCPKHFHSA-N 457.573 4.304 0 40 JIAB Cc1cc2nc(N(Cc3cccnc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2cc1C 10252915 SUVIHNNIWQFUHY-UHFFFAOYSA-N 465.600 4.488 0 40 JIAB COCCCn1c(SCC(=O)N2c3ccc(F)cc3CC[C@@H]2C)nc2ccccc2c1=O 12474990 XOJUKMBZBOCRQO-INIZCTEOSA-N 455.555 4.032 0 40 JIAB CSc1ncc(C(=O)O[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)n1-c1ccc(F)cc1 12525496 XCQNBELRSAFSEQ-CQSZACIVSA-N 467.522 4.071 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 12630638 PWJUQJZEUFVEKX-KRWDZBQOSA-N 485.943 4.332 0 40 JIAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3c(C)nn(-c4ccc(C)cc4)c3C)CC2=O)cc1Cl 12750073 BWKJJVNPCNKNHG-QGZVFWFLSA-N 482.968 4.460 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 12881217 GOEJGLCTQLXJFC-VWLOTQADSA-N 461.905 4.464 0 40 JIAB COc1cccc(N2CCN([C@H](c3ccc(C)cc3)c3nnnn3Cc3cccs3)CC2)c1 13505251 KANUBESWGKDEMY-XMMPIXPASA-N 460.607 4.012 0 40 JIAB CCc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 13750417 JRQYOLKXRZQNHL-SFHVURJKSA-N 456.391 4.151 0 40 JIAB CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1 15044371 PLCMASCXANOJDN-UHFFFAOYSA-N 450.366 4.008 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 15969183 GFPWAQIHWBGSEM-SMVSGJMUSA-N 493.563 4.018 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 20014490 LXRAHZICPZCQIN-OAQYLSRUSA-N 496.629 4.123 0 40 JIAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)O)sc2c1CCCCC2 20479370 NUZUQBQXNZGNAY-JSJNYSNDSA-N 467.591 4.027 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCCO3)S(=O)(=O)c2cc(C)ccc2C)cc1 21322336 VMULZUKNAKDJOX-UHFFFAOYSA-N 496.585 4.307 0 40 JIAB COc1cc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc(OC)c1 21935969 QNNYCKRJTVNWCS-XOBRGWDASA-N 466.563 4.079 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)c(Cl)c2)cc1 22271620 CVPAYFQDGVERDJ-QFIPXVFZSA-N 488.993 4.276 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1 22785064 WWOWRMWJSXVSIV-OFVILXPXSA-N 469.676 4.282 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc3ncsc3c2)c1 23659854 ZIQTUMFMHHLVEK-UHFFFAOYSA-N 458.609 4.179 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)n(C)c1 24469220 DHWHYMLHJDWENQ-UHFFFAOYSA-N 452.989 4.085 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C(=C/c3cccc(C)c3)c3cccs3)CC2)cc1 25054189 VEQODQAPGFIGHI-HKOYGPOVSA-N 494.638 4.333 0 40 JIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1 25066476 LENTUEYBENKZAX-UHFFFAOYSA-N 486.557 4.202 0 40 JIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 26620225 UEIXDULMQYLGDM-AREMUKBSSA-N 487.604 4.277 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 30859555 RIPRQOFGIAZBPD-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(Cc3cc(C)on3)CC2)c(C)c1 32741389 IEZIPBPCFIJKFZ-UHFFFAOYSA-N 455.562 4.411 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccc(Cl)c(Cl)c3)C2=O)cc1 33722888 HKFXIANFWPTCGE-WOJGMQOQSA-N 465.358 4.397 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1O 35147786 AOTOMGVNCOSRQL-GIJQJNRQSA-N 462.911 4.128 0 40 JIAB COc1c([C@@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)cc2c(c1OC)OCO2 35324414 MLAZDJKLEHSHIV-ZDUSSCGKSA-N 461.396 4.111 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cc(OC)ccc2OC)cc1 38654067 DBWDTHCONZSWPK-UHFFFAOYSA-N 468.579 4.150 0 40 JIAB Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4ccc(C)cc4n3)s2)c1 41086215 NKTAUPGVORFJIR-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 44857232 CLGLIEMQLINVOD-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 58052558 LQTUVULTOQGACT-UHFFFAOYSA-N 471.623 4.196 0 40 JIAB Nc1ncnc2c1ncn2CCCSc1nnc(Cc2cccs2)n1C1CCCCC1 58439461 DPSDOXWUGCIQLP-UHFFFAOYSA-N 454.629 4.340 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 60035049 HLMIUGPOFJZXAR-KRWDZBQOSA-N 467.875 4.082 0 40 JIAB CCOc1ccc([C@H](CNC(=O)[C@@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC 60298084 HENXIDVHBGVCMK-KDYSTLNUSA-N 477.605 4.470 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205064 RNRYTNBHPRHCAA-DEOSSOPVSA-N 467.997 4.466 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)c1 67218239 QBQLABNPHAMNMX-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)Nc1ccc(Cl)cc1 67318406 MWUSISFIXIAXRK-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccccc2OCc2ccccn2)CCO1 96117634 FMTLGGBNNKIBGJ-VGOFRKELSA-N 480.590 4.468 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]21 101065007 FVRTWHWDBGEDDC-SFPRVHAESA-N 466.331 4.412 0 40 JIAB Cc1cccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c1C 223104435 WUDUZPQXQCKVSC-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB CC(C)(C)c1ccc(-c2noc(CNC(=O)CCCN(c3ccccc3F)S(C)(=O)=O)n2)cc1 223452104 XCOOFGQAULURIA-UHFFFAOYSA-N 488.585 4.036 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)(C)C)CC2)c1 223710180 TZMCPQPPQBBTKZ-UHFFFAOYSA-N 472.651 4.030 0 40 JIAB Cc1ccc(C(=O)NCCOCc2ccccc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223946209 RXJVEUGHRQBGBV-UHFFFAOYSA-N 452.576 4.359 0 40 JIAB COc1ccccc1N(CC(=O)NC(C)(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 224491312 MIUQOPPVQWOUMY-UHFFFAOYSA-N 452.576 4.028 0 40 JIAB COc1cccc(N(CCCC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 224754547 ZGBONHYCCHNCKH-UHFFFAOYSA-N 492.648 4.024 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1ccccc1-c1ccccc1)S(C)(=O)=O 224902598 STJMKJVOYIZZEH-UHFFFAOYSA-N 466.603 4.403 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225664315 RKJIYGIHVAREBJ-AVRDEDQJSA-N 456.558 4.252 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2n1Cc1ccccc1Cl 225801857 UAWLNQJQXMDZCI-UHFFFAOYSA-N 494.082 4.309 0 40 JIAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225970651 ITMRSFGTWUOEID-UHFFFAOYSA-N 480.682 4.102 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CN3CC[C@@]4(CCCN4Cc4ccccc4)[C@@H](O)C3)c2)cs1 257301266 RXSAAUOINYPFDQ-BDYUSTAISA-N 476.646 4.158 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CC1)CN(c1ccc(F)cc1)C(=O)O2 257313656 UTOBWZLDZOSRBR-AREMUKBSSA-N 462.525 4.401 0 40 JIAB CC[C@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1 257317574 VKIZJKOIYUOMMO-LBNVMWSVSA-N 464.606 4.117 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 408584617 SBIYJACCTIBUGT-UHFFFAOYSA-N 496.585 4.140 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c(OC)c1 408605114 MQLYHLXBPRNBMY-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(Cl)c1 408637142 YMSRDJCKGAPTGD-UHFFFAOYSA-N 491.393 4.107 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1C 408638084 BDIAKAFPIFSNJQ-JOCHJYFZSA-N 470.525 4.335 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)CCc2ccccc2)C1 408701410 XLOYGXMMJVYGLQ-OFNKIYASSA-N 472.651 4.357 0 40 JIAB O=C(CSCC(=O)N1CCN(c2nc3ccccc3s2)CC1)Nc1ccc2ccccc2c1 408980998 HCOLSBQNDFWOPD-UHFFFAOYSA-N 476.627 4.470 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(C)cc2)cc1 409136118 SHSHWEBTOPWUBW-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccc(Cl)cc1 409160510 QQDLTZOSGNDBRI-UHFFFAOYSA-N 473.183 4.459 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C1=O 409245330 QZUZHENEZKEIDY-GZTJUZNOSA-N 492.313 4.182 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1C 409342609 DSTLMPYEWAECKQ-UHFFFAOYSA-N 451.335 4.306 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OC)n2CC)cc1 409343314 GLTUZSJTUALHQO-UHFFFAOYSA-N 456.568 4.324 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)N1CCc2ccccc2C1 409354279 BJFPRYMIZFMGNJ-WOJGMQOQSA-N 457.349 4.070 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 409388566 DSBCOFDHLCNHEF-IBGZPJMESA-N 450.560 4.084 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccc(Oc3ccccc3)cc2)cc1 409409575 IEXAZWZFCMTVAE-DEOSSOPVSA-N 480.586 4.278 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(CCN4[C@@H](C)CC[C@H]4C)CC3)cc(-c3cccs3)nc21 502472482 ZWGFUQQBTHYUMK-BGYRXZFFSA-N 480.682 4.371 0 40 JIAB O[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3ccnc3)c2)CC1 585271829 OWTLBYLJYWSKRB-AREMUKBSSA-N 453.558 4.287 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2cccc(C(C)=O)c2)cc1 913803 IHAUFXULKBCNBI-UHFFFAOYSA-N 490.581 4.439 0 40 JIAB O=C(Nc1ccccc1O)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785749 XUZJUVZSCWGFJS-UHFFFAOYSA-N 461.905 4.118 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC 1857048 KSUWXOCGKXAIBH-STZFKDTASA-N 475.570 4.376 0 40 JIAB COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)ccc1OC(C)=O 2249033 AAQUPCITWPKODD-OYHNWAKOSA-N 480.542 4.013 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3C(F)(F)F)nc2O)c1 2693094 XCINIAZFSCUIFL-UHFFFAOYSA-N 497.520 4.381 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)NCc2ccco2)c2cccc(C(F)(F)F)c2)c1 3263116 IQCKXFKJVIRCEG-UHFFFAOYSA-N 466.481 4.427 0 40 JIAB C[C@H]1CCc2c(sc3nc(COC(=O)c4ccc(I)cc4)[nH]c(=O)c23)C1 3279327 KKDOKBRNJQDKDS-JTQLQIEISA-N 480.327 4.071 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)S(=O)(=O)c1ccc(Cl)cc1 3364167 QIKKLNRBYFARSK-UHFFFAOYSA-N 457.911 4.001 0 40 JIAB C[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)N(C)c1ccccc1 3521903 LTEXDOJADSOZRT-KRWDZBQOSA-N 455.543 4.177 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078302 ALSJCCVRSINQHG-UHFFFAOYSA-N 498.649 4.095 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 8595623 KOGAAPMUXGBPEH-SANMLTNESA-N 493.535 4.445 0 40 JIAB aggregator Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)c(=O)[nH]c12 8670892 LLQNPEYESAHQLS-SANMLTNESA-N 462.557 4.414 0 40 JIAB aggregator O=C(N[C@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8825031 DQLNBVQDBLPJGH-QHCPKHFHSA-N 470.660 4.319 0 40 JIAB O=C(CSCc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9119607 BPNQLTPXJLUMKB-UHFFFAOYSA-N 470.551 4.375 0 40 JIAB CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCO)cc1OCC 9124693 BSHHMCSEBPKJJY-QHCPKHFHSA-N 471.941 4.079 0 40 JIAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1c(C)cccc1C 9152074 PPYSRDMRIVZJAT-KRWDZBQOSA-N 456.593 4.018 0 40 JIAB Cc1ccsc1CN(C(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1)[C@@H]1CCS(=O)(=O)C1 9431284 IRICYDOFTPFPID-IAGOWNOFSA-N 456.029 4.310 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc(C(F)(F)F)cc1 9493603 AXWZHYOVNMSURN-UHFFFAOYSA-N 489.947 4.214 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)ccc2F)cc1 9562409 KEGKTDCLIQDRHT-UHFFFAOYSA-N 497.592 4.214 0 40 JIAB COc1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1S(=O)(=O)N1CCCC1 9583447 PSPHFDAACIJIKT-UHFFFAOYSA-N 463.606 4.064 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4cccc5ccccc45)C3=O)ccc2c1 9604602 MLQMRIAHBRRMJE-MHZLTWQESA-N 453.498 4.407 0 40 JIAB CCCn1c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9633777 QHSOTMBRQKGCSF-UHFFFAOYSA-N 496.662 4.447 0 40 JIAB CC(C)(C)c1cc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)n(-c2ccccc2)n1 9635020 OQBBORXNZQZSDR-LJQANCHMSA-N 478.574 4.155 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)C1=O 9690144 BQQLNYSEYAEFRQ-WXVAWEFUSA-N 470.529 4.123 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9782212 LAEXFDIXWHZQGZ-UHFFFAOYSA-N 487.581 4.376 0 40 JIAB COc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3-n3cncn3)s2)cc1 9790257 XXTKZFFKFMHJAN-UHFFFAOYSA-N 473.971 4.255 0 40 JIAB Nc1nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)nc(Nc2ccccc2)n1 9871191 BERHJKVBSQFDOE-SFHVURJKSA-N 478.557 4.066 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)n1 9880583 UTORXIYNKWLZOK-UHFFFAOYSA-N 463.032 4.402 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)cc1 10316097 PRUDUKHPZXDULP-UHFFFAOYSA-N 459.527 4.212 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1 10381816 RJTXKSMRDHQQAA-UHFFFAOYSA-N 486.549 4.488 0 40 JIAB C[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1c2ccccc2C[C@H]1C 11484264 WXHKPBDPTSQMCI-MSOLQXFVSA-N 451.596 4.368 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2c3c(sc21)CCCC3)Nc1ccccc1 12389286 UWPHUXVOFDVEOL-UHFFFAOYSA-N 455.543 4.290 0 40 JIAB COC(=O)c1ccc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12417806 IEERLFNKXWLHIM-MRXNPFEDSA-N 461.948 4.495 0 40 JIAB COc1cc(C(=O)N[C@@H](c2ccccc2)c2nccn2C)ccc1OCC(=O)Nc1ccc(F)cc1 12547621 ISXKDYKFRICAAW-VWLOTQADSA-N 488.519 4.105 0 40 JIAB CN(CC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1)S(=O)(=O)c1ccc(Cl)cc1 12547714 JHEMAPOBOOHSJT-UHFFFAOYSA-N 454.939 4.143 0 40 JIAB Cn1ccnc1[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1cccc(F)c1 12582916 IYLYCSZMMOXURV-GOSISDBHSA-N 452.711 4.260 0 40 JIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c(OC)c1 12696998 UQDNFZFVFAQJGP-HSZRJFAPSA-N 451.567 4.152 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1nc(C)c(C)s1 12763950 AHCJLAGBNQHMKJ-CQSZACIVSA-N 468.453 4.105 0 40 JIAB O=C(Nc1cccc2c1CCCC2)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 12916047 YYSFESAIMWRNBF-UHFFFAOYSA-N 464.543 4.025 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13023820 NPXAVYYZVQSRJU-AREMUKBSSA-N 498.587 4.108 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495693 DYOFFBOKEXWOOL-DEOSSOPVSA-N 488.548 4.301 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13507500 BZXXIMSBLDUTSD-RUZDIDTESA-N 493.560 4.143 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1OC 14276518 SLADYCORNBKRAE-CYBMUJFWSA-N 475.636 4.142 0 40 JIAB COc1cc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O 14904547 PRIRKPBUWKNSQZ-WWKOKBFGSA-N 471.538 4.460 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)N(C)CCOc2ccc(F)cc2)cc1 15101513 FWUDEMHULCODNC-SFHVURJKSA-N 465.525 4.424 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)no2)cc1 15669824 LVXNDFIALFHBQN-UHFFFAOYSA-N 493.545 4.200 0 40 JIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 15860599 VHWJOOWJQFKHPR-UHFFFAOYSA-N 487.604 4.488 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16000266 SNKLAHRIDVWWMW-NARGUJOISA-N 470.356 4.041 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16038145 ZDRCCBNQLIKVRB-KEZOAJOQSA-N 469.928 4.494 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992864 ALKWWFHLGRTJPT-IBGZPJMESA-N 494.548 4.166 0 40 JIAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 19856595 RPDCOSUFADCVKW-UHFFFAOYSA-N 493.368 4.234 0 40 JIAB 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463.965 4.397 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)c1 225036113 AWTWOJCXLAVJJO-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225825933 HTTJGTBNFJKZCG-UHFFFAOYSA-N 481.759 4.426 0 40 JIAB CN(c1ccc(CC(=O)N2CCc3cc(Br)ccc32)cc1)S(=O)(=O)c1ccccc1 225978728 PMEFFGYNWXFFEY-UHFFFAOYSA-N 485.403 4.406 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c(C)c1 260811035 MNAWRQGHAJKPEK-CPJSRVTESA-N 466.603 4.372 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547459 JRVSBTYIPBBZFE-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)C(=O)NC1CCCCC1 408595917 WBXNTAXODIBQBV-MRXNPFEDSA-N 450.988 4.035 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)c1 408615400 PWNPSUKNSHSSFU-NRFANRHFSA-N 471.557 4.234 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(CC)cc2)cc1 408664082 JHHPRODKLWCTGC-UHFFFAOYSA-N 468.550 4.497 0 40 JIAB 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4.351 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2C)cc1 9546198 CJJDORQOAVOQIH-UHFFFAOYSA-N 452.579 4.057 0 40 JIAB COc1ccc(Oc2c(C)oc3cc(OCC(=O)NCc4ccc5c(c4)OCO5)ccc3c2=O)cc1 9577114 LGBUHSOWXJRTKA-UHFFFAOYSA-N 489.480 4.326 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1 9707416 ZCNYROTWCMCYJO-UHFFFAOYSA-N 455.923 4.157 0 40 JIAB COc1ccc(NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)c2ccccc2)cc1 9720370 PIBVZUIIJJCCHE-JWQCQUIFSA-N 487.556 4.292 0 40 JIAB COc1cccc(-c2nc3n(n2)[C@H](c2cccnc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1 9806013 MEOKCYIXTSLAJL-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC(OC)CC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 9911005 GPUFICXKXURNAU-UHFFFAOYSA-N 487.622 4.152 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OCCC)cc3)cc2)CC1=O 10461932 OKYQILDPGYUJPT-FQEVSTJZSA-N 465.550 4.093 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCC[C@H](C)C1)S(=O)(=O)c1ccc(Cl)cc1 10541517 ZWRMULPRFZYYLT-KRWDZBQOSA-N 450.988 4.193 0 40 JIAB CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H](C(=O)NCc1ccccc1)c1cccs1 12472153 IVPOTCDYDRMZAZ-UKILVPOCSA-N 494.613 4.201 0 40 JIAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 12639116 LFFKCTDVCZFGOA-RUZDIDTESA-N 464.587 4.002 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 12799122 TXIQFRGMKLJRRE-UHFFFAOYSA-N 496.567 4.235 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H](C)c3cccc(Cl)c3)ccc2Cl)C[C@@H](C)O1 12820830 AJZFAWXEVPXOEK-QLFBSQMISA-N 471.406 4.282 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N[C@@H](C)CCC(C)C)c1OC 12822475 LZGXFBUGEFBWGN-HNNXBMFYSA-N 452.548 4.198 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 12910827 UOVVORDPJPMTIK-UHFFFAOYSA-N 496.011 4.100 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2c(F)cccc2Cl)c1 13037816 HDBLVBASUOIVKZ-UHFFFAOYSA-N 467.994 4.291 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3cccs3)CC2)c2c(-c3ccccc3)csc2n1 13117399 SQZPMHSZDRKIKW-UHFFFAOYSA-N 456.618 4.239 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 13494245 AKYNNQMRDUEXEH-UHFFFAOYSA-N 494.599 4.358 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495488 JYRPQUGRSSHXSG-VXKWHMMOSA-N 466.630 4.409 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccc(F)cc2)CC1 13561859 MXWHTOTWPZHNFV-NRFANRHFSA-N 491.489 4.244 0 40 JIAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)C1=O 14141544 JOOCGZHFEGAGKU-RUZDIDTESA-N 478.549 4.234 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc(F)cc1 14398793 XEHSUWGQROCDPM-UHFFFAOYSA-N 459.008 4.075 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1CCc2ccccc21 14909359 WUDPDAMTKBFJGF-UHFFFAOYSA-N 452.963 4.290 0 40 JIAB CCOC(=O)c1sc2nc([C@H](C)N(C)CCOc3ccc(Br)cc3)[nH]c(=O)c2c1C 16050976 ZYTPHHFPOVBXIU-ZDUSSCGKSA-N 494.411 4.304 0 40 JIAB Cc1nc(-c2cccc(N[C@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2)cs1 16091303 ZZCWZQBBOIVUDW-OAHLLOKOSA-N 458.609 4.116 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 16691511 JRIPXEQZEZGWNB-UHFFFAOYSA-N 453.486 4.068 0 40 JIAB O=C(Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCC2)c1sc2ccccc2c1Cl 16734972 OOHNRMWZAWRWQT-NSHDSACASA-N 495.047 4.274 0 40 JIAB COCCn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2ccsc2c1=O 16843574 YMIRHJVUAFUIAA-UHFFFAOYSA-N 468.482 4.466 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499549 SWYLXXHKELAVTP-VWLOTQADSA-N 485.636 4.188 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 19856202 FGFBOIIJUCCRJN-UHFFFAOYSA-N 465.575 4.045 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 20010027 ILUOIZGJQKYQMF-GOTSBHOMSA-N 499.032 4.432 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 20108086 TXCNKWFMIPWNPN-ICSRJNTNSA-N 450.626 4.061 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(Cl)c1 20460089 PNWQQCLMGONBOE-GOSISDBHSA-N 473.378 4.353 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCCCCN1C(=O)c2ccccc2C1=O 20978091 PVLSKMZOAIUQEQ-UHFFFAOYSA-N 451.910 4.126 0 40 JIAB CCCn1c(SCc2nc(-c3ccc(OCC)cc3)no2)nc2cc3c(cc2c1=O)OCO3 21708679 SUBHGZMEYKTZGB-UHFFFAOYSA-N 466.519 4.276 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 22573807 IBQPBDMIJLPFPQ-PCCBWWKXSA-N 464.543 4.025 0 40 JIAB COCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@H]32)nc2ccc(Br)cc2c1=O 23078532 KLGVRWRUQXNOEN-HNAYVOBHSA-N 494.455 4.079 0 40 JIAB CCN(CC)Cc1ccc(CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 24926171 YCPGQMIWHUNSHR-UHFFFAOYSA-N 478.593 4.422 0 40 JIAB COC(=O)c1ccc(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccc(Br)cc2)cc1 31809635 LRDWRDXROKGQNF-LJQANCHMSA-N 455.312 4.138 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc(SC)cc2)cc1 33141761 MIEBQBQQMSXXOI-UHFFFAOYSA-N 462.618 4.234 0 40 JIAB CCOC(=O)[C@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 34891059 HJJWSBLDEFCZGE-DCMOEJRUSA-N 486.484 4.184 0 40 JIAB Cc1cc2nc(COc3ccccc3NC(=O)COc3cccc(C(F)(F)F)c3)cc(=O)n2o1 35378569 MGFCHRUEOPUASC-UHFFFAOYSA-N 473.407 4.211 0 40 JIAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38831349 SSOHQSCVAFDMCI-UHFFFAOYSA-N 476.448 4.354 0 40 JIAB Cc1cc(-c2cc(C(=O)NCc3ccc(-n4cccn4)nc3)c3cnn(C(C)C)c3n2)c(C)o1 39548797 VVRQTLQPXSRSQY-UHFFFAOYSA-N 455.522 4.400 0 40 JIAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2=O)c1 40069574 FYHZPAQLMUAYRN-AZUAARDMSA-N 487.556 4.186 0 40 JIAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(C)[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 40152796 JAAVKSSGBSDOBN-IBGZPJMESA-N 481.556 4.155 0 40 JIAB CC(C)[C@H](NCC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)c1ccc2c(c1)OCCCO2 49600782 UOGNIGNUGWANHT-NDEPHWFRSA-N 491.588 4.395 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 64998867 AKTPZJGJGGZIPP-UHFFFAOYSA-N 458.905 4.467 0 40 JIAB Cc1cc2nn(CC(=O)Nc3c(C)cccc3C)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226448 MXJARIZKDGPFQK-UHFFFAOYSA-N 455.440 4.141 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(C(=O)O)cc2)cc1 85878717 BBJUXOAWVZKJLR-QGZVFWFLSA-N 458.422 4.313 0 40 JIAB biogenic O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 96221504 BLAONBDQHCWGCB-GOSISDBHSA-N 451.434 4.448 0 40 JIAB biogenic O=C(CS[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)Nc1cccc(Cl)c1 100972062 SQHFJEGESZZMCN-OAHLLOKOSA-N 453.745 4.106 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 107647629 MELUJUDXCSLGKX-SFHVURJKSA-N 484.453 4.400 0 40 JIAB C=c1/c(=C/c2cccn2-c2cccc(C(F)(F)F)c2)c(=O)[nH]c(=S)n1-c1cccc(C)c1 111505598 ICWSOHQMVOVSQB-STZFKDTASA-N 453.489 4.252 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222921944 NSKKGYSRHGRJFK-LJQANCHMSA-N 462.521 4.221 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 223624871 UJSYFJHDSHZULP-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)s1 223637662 FPLLYRUTBPMZMH-UHFFFAOYSA-N 480.612 4.398 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(CN4CCCCC4)cc3)c2)CC1 224527003 KBTULLJPUNLVKL-UHFFFAOYSA-N 469.651 4.023 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1 224605672 QYOCAVKOIXMRRY-MHZLTWQESA-N 474.601 4.413 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224677730 MWBNEUXRSOSBFG-VWLOTQADSA-N 471.667 4.150 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cc(Cl)ccc1OC 225471588 IDJDPCIBNWHQML-UHFFFAOYSA-N 466.987 4.103 0 40 JIAB CCOc1cc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)ccc1OC 225622465 VGBUTFACEULRDP-QNGOZBTKSA-N 466.559 4.251 0 40 JIAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2cccn3nccc23)C1 257207968 BKCNQGNCNWLGHJ-NRFANRHFSA-N 459.521 4.384 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2Cc2ccnc(N3CCCCC3)n2)n1 257208343 BLTUUYHCTGKEFW-HSZRJFAPSA-N 461.589 4.466 0 40 JIAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1 257227029 FNIJTCTUVMDIBZ-HXUWFJFHSA-N 498.509 4.013 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)sc2c1CCC2 408610490 RHZIMPCFKGFHCT-UHFFFAOYSA-N 484.599 4.166 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408640170 ANRHGEXAXAGIME-ZXJYCPGTSA-N 482.964 4.398 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408641252 CCSNUKUJOHCAKF-RVHYNSKXSA-N 468.937 4.010 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)c(C)cc1Br 408672322 VREACXLWCVXPLI-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408680042 YAIZPUYXGCQYDZ-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB CN(C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 408959665 CUKVUXAJULLOOF-STZFKDTASA-N 464.522 4.357 0 40 JIAB Cc1ccccc1OCc1nn(CC(=O)Nc2ccc(I)cc2)c(=S)o1 409156567 GJYMPOXFVUKBNW-UHFFFAOYSA-N 481.315 4.336 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409272907 UEYGSMTYOCVMAO-UHFFFAOYSA-N 483.565 4.108 0 40 JIAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409339985 OARBRGUIQVGYHB-UHFFFAOYSA-N 454.552 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3SC)C2)cc1Cl 409391929 PGUAQUHZPIDUSH-CQSZACIVSA-N 455.001 4.110 0 40 JIAB COC(=O)C1=C(C)N2C(=NC(=S)N[C@H]2c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1 2033970162 NKEBSFNMLUIYNS-GOSISDBHSA-N 459.358 4.488 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(c2=O)SCC3)cc1 755471 XORVFAKUMKUSFA-UHFFFAOYSA-N 479.627 4.351 0 40 JIAB O=C(Nc1ccc(I)cc1)c1cc2cc(Br)ccc2oc1=O 841031 OXYIPHPPQOOPPM-UHFFFAOYSA-N 470.060 4.412 0 40 JIAB CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(Sc3ncn[nH]3)n2)cc1 852667 SATQADQYSWZHSV-UHFFFAOYSA-N 450.528 4.426 0 40 JIAB COc1ccc(OC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)cc1 936106 KKAFWAXBQRDFAH-UHFFFAOYSA-N 462.889 4.346 0 40 JIAB O=C(CSc1ncnc2c1sc1nc(-c3ccccc3)c3c(c12)CCC3)N1CCOCC1 2329120 SUIBMRWWJBYLFP-UHFFFAOYSA-N 462.600 4.346 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ncnc2sc(C)c(C)c12 2637724 MLOHWNAJTSXAFB-UHFFFAOYSA-N 455.458 4.370 0 40 JIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 3237274 MPZWZQXPEIPROY-XNMGPUDCSA-N 469.585 4.485 0 40 JIAB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)cc1 3349343 SRZIOMYQTDVBBO-UHFFFAOYSA-N 458.580 4.445 0 40 JIAB O=C(c1cc2c(s1)CCCCC2)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3429946 KGYRNHQKZNPFAI-UHFFFAOYSA-N 472.554 4.183 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)nc1C 4057118 DXFNIAIVHWPBFU-UHFFFAOYSA-N 470.580 4.233 0 40 JIAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)Cc4ccc(Cl)cc4)c3)nn12 4125376 UTJFBBBRDCHEKH-UHFFFAOYSA-N 471.011 4.433 0 40 JIAB CCN(CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(Cl)cc2)cc1OC 4212663 VZNJZQAFQDEJOO-UHFFFAOYSA-N 468.381 4.091 0 40 JIAB in-man Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c(C)c1 8588236 UPNGFFNMYPAPAK-UHFFFAOYSA-N 484.585 4.258 0 40 JIAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccccc1)N1CCOCC1 8750466 RMGDYMKBKVRHLY-QHCPKHFHSA-N 493.535 4.356 0 40 JIAB Cc1sc2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n(-c3ccccc3)c(=O)c2c1C 8825394 PUFAWHVSUFVNGZ-UHFFFAOYSA-N 477.567 4.370 0 40 JIAB COCCOc1cc(NC(=O)[C@@](C)(O)CSc2ccccc2C(=O)OC)c(Cl)cc1Cl 8873371 ZUCYHBMJOYCXLD-NRFANRHFSA-N 488.389 4.287 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1 8994930 QOKRWXVCXBWAHB-RUZDIDTESA-N 492.551 4.334 0 40 JIAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)nc2ccccc21 9058141 AVIYMLXBVIDGSM-UHFFFAOYSA-N 479.027 4.225 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc(OC)c1OC 9089720 YSODALOSMVWLOW-JOCHJYFZSA-N 476.460 4.411 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc2c(c1)OCO2 9250409 AVHKHDGBZHDJHG-UHFFFAOYSA-N 450.516 4.353 0 40 JIAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccccc1 9300159 GGBQCPYEDMQSBR-UHFFFAOYSA-N 457.621 4.221 0 40 JIAB Cc1ccc(CN2CCCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)cc1 9319639 KCZHHLPTJRCECG-UHFFFAOYSA-N 477.630 4.452 0 40 JIAB Cc1cc(O)cc2c1[C@H]1O[C@](C)(Cc3cc4c(c(O)c31)C(=O)c1c(O)cc(O)cc1C4(C)C)O2 9574742 MDUGEFRGUDVHQH-XNMGPUDCSA-N 460.482 4.458 0 40 JIAB in-vitro CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)c1 9728026 AULQQIQSVWWTBQ-QFIPXVFZSA-N 499.658 4.193 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@@H](C)[C@H]4C)cc2)nc(C)n1 9781005 CACBXZZEENOSNO-CABCVRRESA-N 452.536 4.031 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2 9812411 YKWGODRIULCPNJ-UHFFFAOYSA-N 452.459 4.477 0 40 JIAB O=C(CNc1nc(Nc2ccccc2F)nc(Nc2ccccc2F)n1)NCc1ccccc1 9908074 QXFDCIHCYFEZNQ-UHFFFAOYSA-N 461.476 4.365 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)C(=O)c2ccc(OCC(N)=O)cc2)cc1C 9919383 WPRQBUCZBOVQSJ-UHFFFAOYSA-N 468.557 4.292 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 9951363 QKQSXUFDIHDNBJ-UHFFFAOYSA-N 451.530 4.425 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccccc2Cl)cc1 10111146 KRUWZLBJLYDUAA-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2cccc(Cl)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 10131238 TTZRSRMIFXPIOM-FCHUYYIVSA-N 495.915 4.431 0 40 JIAB COc1cc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)ccc1O 10353027 JGLOVSIRAJTRJQ-NRFANRHFSA-N 450.520 4.046 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3cccc(Br)c3)cc2)CC1=O 10461952 WRLJIMRGFBVSAF-INIZCTEOSA-N 458.356 4.289 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)O[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 10729216 SXWNEQLTARARDQ-CABCVRRESA-N 467.349 4.168 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)c2cccc(S(C)(=O)=O)c2)cs1 11319502 VLRHHQKUZLMYAQ-UHFFFAOYSA-N 482.377 4.342 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)c(C(=O)OCC)c1C 11915905 KFYGTOYZABGVLZ-UHFFFAOYSA-N 457.504 4.385 0 40 JIAB CCOC(=O)c1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(C)cc3)no2)cc1 12530378 INVZIUNBYNGYGF-NRFANRHFSA-N 472.505 4.276 0 40 JIAB biogenic,in-vitro COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cc(C)sc3C)C2=O)cc1 12752206 NJSWHHWYTBOHKR-UHFFFAOYSA-N 464.543 4.060 0 40 JIAB O=C(CSCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(F)cc1 12798279 GCBVBTYFTNJKIJ-UHFFFAOYSA-N 477.605 4.431 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3N2)cc1OC 12847865 OVBUTUCHJIXFNZ-CZUORRHYSA-N 451.405 4.109 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc(Cl)c1OC(C)C 12886379 FQIIGYAVROJELR-KBPBESRZSA-N 453.992 4.454 0 40 JIAB CCOc1ccc2nc(N(Cc3ccccc3)C(=O)C3CCN(S(=O)(=O)CC)CC3)sc2c1 12949111 WTUYKFMSCYMZEB-UHFFFAOYSA-N 487.647 4.290 0 40 JIAB CCCCn1c(CCC(=O)Nc2cccc(C)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 13059834 CXMMFWFFLNLXNP-UHFFFAOYSA-N 456.612 4.275 0 40 JIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 13130530 AMLSKIPVESMLQP-DEOSSOPVSA-N 478.570 4.316 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1F 13507653 GRRAXYLHUASLSH-DEOSSOPVSA-N 481.524 4.273 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1-n1cc[n+](Cc2ccccc2)c1)c1ccc(Cl)cc1 13685501 WOMMKOROOXXNHX-UHFFFAOYSA-N 476.969 4.211 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)Cc1cccc2cccnc12 14019798 XQFVDNNHZLGDCT-UHFFFAOYSA-N 493.869 4.090 0 40 JIAB COC(=O)c1cc(NC(=O)c2cc(Br)c3ccccc3c2O)cc(C(=O)OC)c1 16194019 NPEUVNVOBHPHAP-UHFFFAOYSA-N 458.264 4.133 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)cc4C)c3N)n2)cc1 17025902 CBCWEHZNNMLHRD-UHFFFAOYSA-N 464.551 4.168 0 40 JIAB CCOc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(OC)cc1 17315871 YOHXTKBGVBIGJP-UHFFFAOYSA-N 466.559 4.488 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)N2CCCC2)cc1 17911917 DYIBVEMANSQFBW-SANMLTNESA-N 470.573 4.489 0 40 JIAB Cc1cc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(C(C)C)cc2)c2cccnc2)ccc1F 19797349 GWKLXKDLJTYXGV-HSZRJFAPSA-N 476.595 4.146 0 40 JIAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(NC(C)=O)cc3)n3c2nc2ccccc23)cc1 19962215 QVMRQXDTYQAFMB-VWLOTQADSA-N 497.555 4.163 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1Cl 20007192 MMMWIGAHNYHXTH-HXUWFJFHSA-N 488.993 4.194 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)Nc1ccc(F)cc1 20574126 JHKDEANFVISKHX-DEOSSOPVSA-N 481.936 4.397 0 40 JIAB COC(=O)[C@@H](OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)c1ccccc1 21788819 YGQXGFNOLOEEAG-IBGZPJMESA-N 455.392 4.486 0 40 JIAB COc1cc(C(=O)N[C@@H](C)CCc2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253728 HFPPHBJQKRNWQG-FQEVSTJZSA-N 496.629 4.421 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22459187 OXJJJTGUBZXLCL-HNNXBMFYSA-N 460.905 4.076 0 40 JIAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3ccccn3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22755182 AMOLBLQKYSFKCI-XVLOYWOESA-N 495.601 4.259 0 40 JIAB O=C1C[C@H](N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1c1cccc(Cl)c1 22918377 PYKVSSWOKAOBGC-IBGZPJMESA-N 452.769 4.097 0 40 JIAB Clc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3)CC2)cc1 22929775 GIROIBSECMOBPG-HSZRJFAPSA-N 465.026 4.344 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1NC(=O)c1ccco1 23322598 CYCPZABLLWRFIE-UHFFFAOYSA-N 467.547 4.267 0 40 JIAB O=C(COC(=O)c1cccc(CN2CCCC2=O)c1)N[C@@H](c1ccc(F)cc1)c1cccs1 25131507 MQGPIFFKGSLGKI-DEOSSOPVSA-N 466.534 4.072 0 40 JIAB CCn1c(=O)n(CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 30966164 DFLQJBBUPHQENQ-QFIPXVFZSA-N 453.546 4.190 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(O[C@@H](C)C(=O)N3CCc4ccccc43)cc2)cc1 32911152 JBXFHJLJVCVHPW-IBGZPJMESA-N 450.560 4.177 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)c1ccc2c(c1)CCN2C=O 32933385 BWOXMALOVURVDU-UHFFFAOYSA-N 472.328 4.105 0 40 JIAB Cn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C(=O)/C=C/c3cccs3)CC2)c1=S 32935422 PQAPDDWFBAZECM-CMDGGOBGSA-N 460.028 4.148 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)C3CCN(C(=O)c4ccc(Cl)cc4)CC3)sc2c1 40040470 BSFOSNOJDPNWIS-UHFFFAOYSA-N 456.955 4.399 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608134 SKWLZRVAAHRSKS-URXFXBBRSA-N 490.608 4.332 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1O 58865135 HLKOSFVOJMATSM-OCEWKHMESA-N 466.562 4.033 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CNCc2ccccc2OC)c1 61879168 KLWZXEWBRVYILZ-UHFFFAOYSA-N 488.009 4.292 0 40 JIAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C 61997533 ACXRFOZINXTJCC-WVBGXPNBSA-N 478.555 4.112 0 40 JIAB CS(=O)(=O)Nc1nc2ccc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)cc2s1 62591925 HSHWXNPVJGCPSD-UHFFFAOYSA-N 472.573 4.234 0 40 JIAB CCCCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 89955496 ZWOXWHJEOSMLHP-OXJNMPFZSA-N 486.663 4.158 0 40 JIAB CN1C(=O)[C@H](NC(=O)NCc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21 95929411 FLPTZACUEQHWDO-QFIPXVFZSA-N 477.362 4.088 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n(CC)c12 100820396 WADDIZJGUZIUKO-QXXHGPKRSA-N 487.647 4.426 0 40 JIAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1 103199144 TXAHBSVXZWAFNZ-RDNZODCXSA-N 491.426 4.129 0 40 JIAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106737552 ICJKGUSAALVPJQ-YVLHZVERSA-N 478.311 4.486 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1c2ccccc2C[C@H]1C 222803092 MEIGNTWFDHNCCG-QGZVFWFLSA-N 454.523 4.292 0 40 JIAB Cc1ccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)cc1 222914898 PVLMEYUNGYZVEL-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223470552 ZDCUQNBQUILPSO-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 223578918 HOBIVJBUYMUFCS-UHFFFAOYSA-N 483.040 4.364 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(N2CCOCC2)cc1 223927713 NPGUBTKXRYJDQF-UCGXPXSYSA-N 489.645 4.076 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(C)c(Cl)c3)cc2)cc1 224139415 HLNZIAPIWOGILC-UHFFFAOYSA-N 488.993 4.291 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 225146308 KGZBDIOAHFDMFP-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1 225260230 ICNSFGGXHPLQAA-GOSISDBHSA-N 461.400 4.470 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 225317177 CJVLEONKCCPOQJ-GOSISDBHSA-N 470.566 4.469 0 40 JIAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225627164 NUSZUQXOBFHWIU-LOSJGSFVSA-N 477.634 4.148 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)ccc21 225718259 LHGXYZRSGOQADM-UHFFFAOYSA-N 459.593 4.071 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3cccc(Cl)c3)ccc21 225722984 DEGHIIPVONQRGB-UHFFFAOYSA-N 457.042 4.338 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2c(C)cc(Br)cc2C)ccc1OC 226045896 GURUXKIOKUDGOZ-UHFFFAOYSA-N 455.374 4.015 0 40 JIAB COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@@H]32)cc1OC 248329527 DFILFLBFZIMCIO-JMGFHGDASA-N 457.611 4.202 0 40 JIAB CCOc1ccc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C 257256829 KNBDXBCCEWTQEH-HSZRJFAPSA-N 474.653 4.445 0 40 JIAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 257316859 VHHVMYKDWPPTLK-HXUWFJFHSA-N 491.824 4.372 0 40 JIAB CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cnc3ccccc3c2)C1 257338200 YWKZUPSKJWHOOA-NRFANRHFSA-N 453.546 4.064 0 40 JIAB C[C@@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCO)Cc3cccnc3)ccc2O1 257342476 ZOUKCNIQEZJPDU-AREMUKBSSA-N 450.966 4.235 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)Nc1cccc(F)c1 408559856 NCKRCPIJIHYPPG-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]21 408653653 AFYWTVVLHVBBTJ-GQNMWPQZSA-N 487.339 4.491 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)cc1Cl 408665463 RQYSDJAWAFQPQH-OALUTQOASA-N 454.910 4.124 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@H]12 408669325 VWRWTAWOAIDMAK-IHJXWSBQSA-N 478.932 4.146 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)c(C)c1 409175891 DEIDDWBTMVGXLQ-ZSOIEALJSA-N 482.299 4.176 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 409194495 CJJPIMDYJRXNIG-UHFFFAOYSA-N 466.603 4.229 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409278665 DPOVMCYZAYFKLW-PSWAGMNNSA-N 465.461 4.164 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O)Nc1ccc(I)cc1 409326821 DXPMXEGILQVMDB-OQLLNIDSSA-N 482.274 4.105 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409362811 STCMGMBVHWETSW-UHFFFAOYSA-N 461.950 4.060 0 40 JIAB CC(=O)N1CCCCCCCN(CC(=O)N2CCCC[C@@H]2CN2CCCC2)Cc2ccccc21 2037932442 YDLNZNAHTYOQGJ-AREMUKBSSA-N 468.686 4.283 0 40 JIAB Cc1c(N[C@@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872954 WJHOZBQENXJHHU-QZMUEMGWSA-N 479.795 4.422 0 40 JIAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c12 913654 FDXOEQDOJUYJCJ-IBGZPJMESA-N 480.508 4.225 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cc(Cl)ccc1Cl 1289556 BANNKNLCHYEISR-LLVKDONJSA-N 486.149 4.291 0 40 JIAB CCCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)c(C)sc2n1 1377180 POOANIVPIJCJCG-UHFFFAOYSA-N 465.044 4.425 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(c1nncs1)C3=O 2242468 QCAZUORMXFPIMV-MRXNPFEDSA-N 454.305 4.465 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C)n1C[C@@H]1CCCO1 2616484 ZQEVZLLAVLEUIH-QMHKHESXSA-N 478.376 4.241 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3)Nc1cccc(Cl)c1 2689114 ZIRYKPMCTSZMFQ-UHFFFAOYSA-N 465.962 4.385 0 40 JIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O 3249209 CGZIHPQYVOZOME-UHFFFAOYSA-N 458.474 4.393 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 3351835 JEXBCUDDEDTSGW-SANMLTNESA-N 475.614 4.005 0 40 JIAB aggregator C[C@H]1CCc2c(sc3nc(CSc4nnc(C[C@H](C)c5ccccc5)n4N)[nH]c(=O)c23)C1 3363900 DLELUDWBHNHCJV-KBPBESRZSA-N 466.636 4.053 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1cccs1 3443736 PMSXNXRQOPZSGL-UHFFFAOYSA-N 468.522 4.274 0 40 JIAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2cccc3cccnc23)cc1 3654352 QDYVVRDIHRLSAA-UHFFFAOYSA-N 492.534 4.447 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656137 ZKRPLLVYOULZHG-QHCPKHFHSA-N 475.428 4.120 0 40 JIAB CCn1c(SCC(=O)N(C)Cc2cccs2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6153377 XEDDCLSXYLSEPB-UHFFFAOYSA-N 492.692 4.043 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cccc(Br)c2)cc1OCC 8718358 CEKBONNJLLXGNG-FMIVXFBMSA-N 461.356 4.357 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2N=CC(C)=C([N+](=O)[O-])[C@@H]2C)sc2c1CC[C@@H](C(C)(C)C)C2 8895417 IWAMGKMCZYPKKG-LSDHHAIUSA-N 476.599 4.255 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)Cc1ccc(-c3ccccc3)cc1)CS(=O)(=O)C2 8910417 ZQRWVWCPKQEFGG-UHFFFAOYSA-N 457.555 4.457 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)n2CC)cc1 9026375 JHKZPQHNPONHKP-UHFFFAOYSA-N 456.568 4.036 0 40 JIAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9088059 CWOOILYRPZLLAA-JPYYHWIRSA-N 469.928 4.297 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 9119680 DVAZGPPPIBNXDP-SANMLTNESA-N 455.599 4.042 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9120529 ZCPUZKHDHGRURG-UHFFFAOYSA-N 479.554 4.002 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)c2oc3ccccc3c2CSCc2ccccc2)cc1 9128355 QLQWBWVQPZLBCK-UHFFFAOYSA-N 466.584 4.444 0 40 JIAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Br)ccc21 9167457 QTJLLVQMSHRRCX-UHFFFAOYSA-N 467.385 4.412 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9253563 ZOTVMFUFKBKGEM-LJQANCHMSA-N 451.548 4.278 0 40 JIAB CCN(C(=O)COC(=O)CCc1cc(OC)c(OC)c(OC)c1)c1cccc2ccccc12 9282910 UGIZWUHUWRYDST-UHFFFAOYSA-N 451.519 4.395 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)nnc23)cc1 9496505 FVHSOEVPWIOTOC-CBGDNZLLSA-N 491.617 4.075 0 40 JIAB O=S(=O)(c1ccc2oc(Nc3ccc(Nc4ccccc4)cc3)nc2c1)N1CCOCC1 9545188 VLHICYLWAOUKAN-UHFFFAOYSA-N 450.520 4.336 0 40 JIAB CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)c3cccc(Cl)c3)cc21 9561468 VSFLMNVTXOSZIR-UHFFFAOYSA-N 454.958 4.099 0 40 JIAB CCCCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1 9578307 DQIXEJHMPPCVLX-UHFFFAOYSA-N 488.617 4.170 0 40 JIAB Cc1cc(I)ccc1NC(=O)COC(=O)COc1ccc2ccccc2c1 9633060 BNFLFZBUACHJPR-UHFFFAOYSA-N 475.282 4.314 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(C3CC3)n1-c1ccccc1)O[C@@H](C)C2 9731146 VELJMKGQTXGQCI-INIZCTEOSA-N 464.591 4.275 0 40 JIAB COC(=O)c1cc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)ccc1N1CCOCC1 9907767 IFQXFXBYBYZXTP-ZZXKWVIFSA-N 465.333 4.277 0 40 JIAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc12 10252900 UJCFWBQOELELNL-UHFFFAOYSA-N 451.573 4.179 0 40 JIAB CC1CCN(C(=O)[C@H](C)OC(=O)c2ccccc2S[C@@H](C)C(=O)N2CCC(C)CC2)CC1 11526209 RCOZXFQVXSOFRS-PMACEKPBSA-N 460.640 4.230 0 40 JIAB COc1cc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC 12361810 WUJHPOPRUMQLFA-VWLOTQADSA-N 478.570 4.461 0 40 JIAB CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1 12401636 GYGVKNHCAWTPDX-NJXRFNICSA-N 472.541 4.057 0 40 JIAB biogenic CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1 12471699 LMAUCDDGOPRLGR-DHIUTWEWSA-N 468.575 4.413 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1C 12487226 ZGMJYAZPDYLJRD-AREMUKBSSA-N 485.540 4.310 0 40 JIAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2 12619574 QMDMJARQQFKHHO-UHFFFAOYSA-N 475.614 4.324 0 40 JIAB O=S(=O)(c1ccc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc1)N1CCCC1 12643900 VIXKEEYSBHPMKD-UHFFFAOYSA-N 470.498 4.227 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)N(C)Cc2c(Cl)nc3sccn23)[C@H]1c1ccc(OC)cc1 12791562 XQWWBEAVMXNODR-YLJYHZDGSA-N 475.014 4.406 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12800678 DIVNQHYTBKASQY-JTSKRJEESA-N 490.691 4.117 0 40 JIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(C)c12 12869793 LNZQHFBPGQGERL-UHFFFAOYSA-N 454.596 4.333 0 40 JIAB COc1cc(C(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)ccc1OCC(=O)N1CCOCC1 13040804 GQBUXBDJFYTQDM-SANMLTNESA-N 494.975 4.106 0 40 JIAB O=c1c2c(ncn2C2CCCC2)n(Cc2ccccc2)c(=O)n1Cc1ccc(Br)cc1F 13097319 AIMBSVYBEXGZSM-UHFFFAOYSA-N 497.368 4.473 0 40 JIAB COc1ccc2cc([C@@H](C)C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)ccc2c1 13108490 DCOKLQBBOIMIOD-OAHLLOKOSA-N 479.023 4.200 0 40 JIAB COc1ccc(OC)c([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c1 13567496 MWTUJVADCDKEPU-QGZVFWFLSA-N 471.966 4.217 0 40 JIAB O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13679457 XGYHCZPZQRZILB-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N(CCc1ccccc1)Cc1cccs1)C2=O 14233012 QDXPGCDBKHCAPZ-UHFFFAOYSA-N 453.608 4.210 0 40 JIAB COc1ccc(NC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)c(OC)c1 16635741 VFFRVCWWZGDYFX-UHFFFAOYSA-N 487.622 4.121 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)c(C)c1 20004306 VHIWQOYYVWVVLR-QPPBQGQZSA-N 450.604 4.379 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccc(F)cc1 20020928 PMCZECZCPSIWLG-UHFFFAOYSA-N 482.455 4.341 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 20021386 KNCPRLPAKLKXML-GOSISDBHSA-N 462.637 4.085 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20023504 HGHWHGUIJCZIPK-INIZCTEOSA-N 467.429 4.193 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)c(OC)c1 20241880 GYMJTSWHRSMYCX-UHFFFAOYSA-N 461.562 4.287 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)N[C@@H](C)c2ccc3ccccc3c2)nc1 22120185 KWOPBWVRBOVIKQ-KRWDZBQOSA-N 457.621 4.235 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CC[C@H](C)Sc4ccccc43)C2=O)cc1 22495800 JYGHVPIFTXOOOY-GKVSMKOHSA-N 451.592 4.495 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)CC)cc2)cc1Br 22529298 LTMMFALUTAYWOT-UHFFFAOYSA-N 450.358 4.323 0 40 JIAB c1ccc(CCn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(Cc3ccccc3)CC2)cc1 22930025 IBUHMKOSPTUKIV-GDLZYMKVSA-N 489.627 4.371 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 23128249 DHFFJTLUJOTQGE-HXUWFJFHSA-N 478.549 4.466 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC([C@H](O)c2ccccc2)CC1 23385394 SPSRRJHBWNTWER-XMMPIXPASA-N 450.560 4.073 0 40 JIAB O[C@@H](COc1ccc(Br)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 24363909 ACRIRRBCJJVKKW-GOSISDBHSA-N 459.306 4.030 0 40 JIAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(SCc3nnc(C)o3)nc2s1 24838172 AQNXREWNNSHAIP-UHFFFAOYSA-N 472.592 4.264 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)N[C@@H](c3ccccc3)c3ccc(OC(F)F)cc3)ccc21 28294187 UAKVWDFHHAOWSC-QFIPXVFZSA-N 472.513 4.130 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1 30620366 YEVCZSIVEYDGPC-SFHVURJKSA-N 463.559 4.037 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 33497577 ZOTBTYLJITXBLJ-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccccc2C)n1 46086733 FAAVKTZUPDUPIZ-MRXNPFEDSA-N 453.033 4.431 0 40 JIAB C[C@@H](NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1)C(=O)NC1CCCC1 48302201 SIOOAGBPQMSJID-LJQANCHMSA-N 467.573 4.324 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc(OC)c1OC 57256226 WUFODWGYRJXLJZ-UHFFFAOYSA-N 479.552 4.426 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415486 NARYDIAMBTVUAV-SANMLTNESA-N 477.605 4.211 0 40 JIAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C(=O)OC)nc2ccsc2c1=O 57426447 DUADDHVWADOXBK-UHFFFAOYSA-N 465.984 4.429 0 40 JIAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641846 KSTFUFMYHXFZEB-RUZDIDTESA-N 474.609 4.240 0 40 JIAB O=C1C(=O)N(CNC2(c3ccc(Br)cc3)CCC2)c2cc(Br)ccc21 57995712 HSSWSERDHWCSGC-UHFFFAOYSA-N 464.157 4.367 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)cc1 58864904 LIMLWAWLHBNORA-SJJVXOANSA-N 468.553 4.466 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3cnc(N4CCOCC4)nc3)cn2CC2CC2)cc1Cl 96037715 GDMGTRBEXHWBMO-UHFFFAOYSA-N 451.958 4.406 0 40 JIAB COc1ccc(-c2cc(N3CCCN(C(=O)Cc4ccccc4Br)CC3)[nH]n2)cc1 98211642 JAQPYJYFHZQAST-UHFFFAOYSA-N 469.383 4.129 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 100894844 PZKDCENNEIAXRT-LMNJBCLMSA-N 464.381 4.127 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(F)cc1 100971971 NVFRQJXBFCSRFQ-BEZVJNGGSA-N 496.560 4.393 0 40 JIAB CCNC(=O)CN1CCCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(OC)cc2)CC3)CC1 102779002 IJGXTKXDBZRSDO-QOCHGBHMSA-N 498.627 4.014 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O 108924332 CPZKOOUTSVPUEH-QGMBQPNBSA-N 458.301 4.062 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc2)cc1OC 113935924 NMRJWEAHBQQAGI-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 137977480 DVQNXQZWGFFLLB-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223245740 QMGIMBZCTMTPRH-VWLOTQADSA-N 490.600 4.031 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223492933 WIILVRCICUPANS-IBGZPJMESA-N 473.573 4.142 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 223492941 NIHAFPUJUVYTAY-IBGZPJMESA-N 462.612 4.232 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(=O)N1CCCCCC1 223771302 NKCVULDFDQEUIS-UHFFFAOYSA-N 474.623 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSCc1ccccc1C 223972013 GRWGBCKGLCXPCJ-UHFFFAOYSA-N 490.691 4.160 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2CCOC)cc1OC 225182467 QSFZSTCEUIYQKN-BJKOFHAPSA-N 479.606 4.064 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 225700254 FAEVTBUELUFCGU-UHFFFAOYSA-N 486.619 4.251 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3C[C@@H](C)C[C@@H](C)C3)n2)cc1 225930311 SZJPMYGKYWHTEI-HDICACEKSA-N 454.644 4.054 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 226046423 BSDYKYRJPMSKCV-UHFFFAOYSA-N 469.376 4.244 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4cnc(NC)nc4)CC3)CO[C@H]21 257301779 RZWSOWQDTJQRQR-RBBKRZOGSA-N 452.599 4.448 0 40 JIAB Cc1c[nH]c(-c2nccnc2C[C@H]2CCCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)C2)n1 257314712 UYDRSGULCGVWNU-HXUWFJFHSA-N 470.552 4.395 0 40 JIAB CN(CC(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 260759439 BGQSVLDEEGPAQM-FQEVSTJZSA-N 462.999 4.303 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 408550695 GMMMPCKPQLTKDH-UHFFFAOYSA-N 474.922 4.188 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1)C(=O)NC1CCCCC1 408593878 QKBIIVFACLJADS-OAHLLOKOSA-N 481.412 4.466 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 408615115 LZIIPAVIPCKCRT-OAQYLSRUSA-N 471.557 4.234 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1C 408638086 BDIAKAFPIFSNJQ-QFIPXVFZSA-N 470.525 4.335 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408658441 JLKRQXRWFJZGNF-OIBXWCBGSA-N 474.557 4.250 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@H]2C1 408674083 YIIALVUYBDQRIT-YKCBXCCJSA-N 480.948 4.224 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704002 IDJPYJSDENZFAP-UHFFFAOYSA-N 465.575 4.296 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)COc3cc(C)c(Br)cc3C)o2)cc1OC 408714132 JNBWFLIDXYQBDE-UHFFFAOYSA-N 490.354 4.171 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1cccc2ccccc12 409026111 GMMZOAORMRYJKY-UHFFFAOYSA-N 487.581 4.175 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 409057776 LAFCOOSAIGCZJE-KRWDZBQOSA-N 491.824 4.133 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 409155997 SKISIXYOYUZJLZ-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409340758 ASDPZHAMJUSEOV-UHFFFAOYSA-N 483.903 4.148 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCC(F)(F)F)Cc2ccccc21 643579693 HPTLLHBDGSDFEY-UHFFFAOYSA-N 476.543 4.402 0 40 JIAB CCCn1c(SCc2nc(-c3cc(OC)c(OC)c(OC)c3)no2)nc2ccc(F)cc2c1=O 669560122 RYZSZJJXGDXEOH-UHFFFAOYSA-N 486.525 4.314 0 40 JIAB Cc1noc(C)c1CN1C[C@H]2C[C@H](Oc3cnccn3)[C@@H](n3c(C)nc4ccccc43)C[C@H]2C1 2332242714 KKMKMLDEXMOLHC-IKVMQTKTSA-N 458.566 4.270 0 40 JIAB O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Br 713095 UUMDLUQYCSEDKT-UHFFFAOYSA-N 492.420 4.262 0 40 JIAB O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)N1c1cccc(Cl)c1 723955 SIYCTPUYVWCVCK-UHFFFAOYSA-N 459.070 4.380 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 827604 APFKSOAIGBCKME-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccccc2O)n1C[C@@H]1CCCO1 904556 KGHXZIGFNXSINH-LPHOPBHVSA-N 482.581 4.429 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 3007754 LTUIXFYFFJLBDB-UHFFFAOYSA-N 483.524 4.114 0 40 JIAB O=C(COC(=O)c1ccccc1OCc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 3317494 COAXIHBLULETNS-UHFFFAOYSA-N 453.878 4.121 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)sc(C)c1C 3352560 PCCXVSHKMBUONN-JXMROGBWSA-N 453.463 4.338 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 3360349 PCUZSGSDMUSEFN-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 8723736 GAJLPJQCBFUOHG-QGZVFWFLSA-N 487.560 4.463 0 40 JIAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 8789525 VNKCHUMFJCPYPJ-NOOLENRPSA-N 468.594 4.328 0 40 JIAB biogenic COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1OC 8922025 CWRCEPTWNNGJSN-VWLOTQADSA-N 451.906 4.365 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C[C@@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 8994966 NYUCDRWQOGOVFW-NVQXNPDNSA-N 494.636 4.162 0 40 JIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 9158106 MADVODVKRNUPFX-XZOQPEGZSA-N 455.518 4.451 0 40 JIAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9159841 GNGFMXTUORAVRL-NRFANRHFSA-N 453.458 4.195 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)c(OC)c1 9168356 XTNNUJBHYLCJIM-UHFFFAOYSA-N 461.547 4.074 0 40 JIAB COc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)c(OC)c1 9199587 JEXKYWDPCIKKMP-ZDUSSCGKSA-N 472.954 4.290 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9217903 IOXYPPDZWNAFKC-UHFFFAOYSA-N 486.483 4.005 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1F)S2 9295050 FOYUCMLCUMCSAB-MOPGFXCFSA-N 461.950 4.430 0 40 JIAB Cc1csc(SCc2ccccc2C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)n1 9553204 DQPFQJHPNUDGLJ-UHFFFAOYSA-N 485.606 4.389 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1C(=O)OCC(=O)N1CCc2ccccc21 9562567 FQPRMGZDDROYKU-UHFFFAOYSA-N 458.558 4.131 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)s1 9569296 GPJDZATVNXSBRH-UHFFFAOYSA-N 462.618 4.253 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 9712558 DVWCAVFJHJBOLL-QGZVFWFLSA-N 474.590 4.062 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9729639 HQBSSMPVQMJXME-GDLZYMKVSA-N 499.567 4.021 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9846670 MDTYJGXSIXMERE-OAHLLOKOSA-N 462.597 4.291 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2c(-c3cccs3)csc2NC(C)=O)c(OC)c1 10151258 HUNBDGYVKHQIQI-UHFFFAOYSA-N 460.533 4.248 0 40 JIAB CC(C)Cn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccccc1F 11019510 VZFFTDDTMDDSGA-UHFFFAOYSA-N 455.603 4.475 0 40 JIAB O=C(NCC(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487329 GBMXHSATILRIMS-DEOSSOPVSA-N 491.931 4.347 0 40 JIAB O=C(CSc1nccn1-c1cccc(Cl)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12548311 OCFSCKOTXAJSQF-UHFFFAOYSA-N 467.982 4.125 0 40 JIAB Cc1cc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 12642879 KIEUSUQMDSVLQA-INIZCTEOSA-N 497.575 4.393 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCc2ccc(OC)c(Br)c2)cc1 12876567 GCHPCCHAGWAWBV-UHFFFAOYSA-N 469.401 4.060 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 12909837 GNTFVWFVOLBEKO-QFIPXVFZSA-N 476.602 4.240 0 40 JIAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2cc3ccccc3nc2Cl)c1 13015603 YRYPVRARNCQCAK-UHFFFAOYSA-N 499.770 4.190 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1=O 13112794 WOIRNTVXBCWIOJ-ZJOUEHCJSA-N 483.634 4.192 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13506824 MAXUQXXBHURQKP-VWLOTQADSA-N 459.546 4.151 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCC(C)CC1 13562491 AYFPRVMMWLSTKV-UHFFFAOYSA-N 494.617 4.202 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c(C)c1 13649294 LVNDCCKGTOBWAN-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB COC(=O)[C@H](CC(C)C)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc12 13955570 VHKROGDTWLFSNS-WIOPSUGQSA-N 461.562 4.116 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1=O 14246575 FJBJDDGXGRUQRS-MUUNZHRXSA-N 479.540 4.101 0 40 JIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14277047 XKVVVPJQDHNIMF-DHZHZOJOSA-N 495.004 4.422 0 40 JIAB COC(=O)c1ccc(NC(=O)CSC2=N/C(=C/c3ccco3)C(=O)N2c2ccccc2)cc1 15303825 XUMYPDDDDHDEMP-XSFVSMFZSA-N 461.499 4.182 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccnc3)ccc2N2CCCCC2)cc1 15309094 JHWDNTQVXGPNDD-UHFFFAOYSA-N 466.563 4.134 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccc(C)cc2n1 15865451 DZWHYUIIPNNPIS-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 18024574 CADHDHHYHAECGR-ZRBLBEILSA-N 464.905 4.408 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19940786 AASUMIOQZNUEII-AREMUKBSSA-N 483.620 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1Cl 20005944 ULCHSYCCLSHOEB-QFIPXVFZSA-N 477.026 4.245 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1C 20008677 JPQSMJGZRSEMAA-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H]2CCCc3ccccc32)cc1C 20014508 UYEFQPMCYWDFTB-AREMUKBSSA-N 492.641 4.431 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 20046596 IJEWTAJLAFMJLA-CJFMBICVSA-N 464.587 4.278 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 20048859 XMGLSAWBLPZDFW-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20106025 ORYLCRJCUQVQMH-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1 20802286 CHQSZRSQNSFORE-RPWUZVMVSA-N 479.577 4.223 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n(C[C@@H]2CCCO2)c1C 21567638 SGBHWEZWWIJSGN-SFHVURJKSA-N 498.571 4.265 0 40 JIAB C[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccccc1 21644562 XMOBHDNIFUHFNH-JTSKRJEESA-N 454.555 4.456 0 40 JIAB O=C(CSc1nncn1CCc1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 22133669 LXPFNENKTBJRHE-UHFFFAOYSA-N 481.569 4.042 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1Cl 22269373 BOKJZFWHWXXLEF-HSZRJFAPSA-N 487.021 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2cccc(C)c2)cc1 22430199 DDVSIYJYNSJPAY-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB Cc1cccc(Cn2cc(-n3c(S)nnc3-c3cc(C4CC4)nc4c3c(C)nn4C)cn2)c1 22563141 XQGMFYODNIGETO-UHFFFAOYSA-N 456.579 4.244 0 40 JIAB Cc1cc(C)c(-c2cc(NC(=O)CN3CCN(C[C@H]4CCCO4)CC3)n(-c3ccccc3)n2)cc1C 22790131 CKINCBFEQIEXNY-RUZDIDTESA-N 487.648 4.200 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c(C)c1C 22955503 WPSBWUIARSYOEJ-UHFFFAOYSA-N 479.646 4.327 0 40 JIAB COc1ccc(N2C(=O)NC(=O)/C(=C(\NCCc3c[nH]c4ccccc34)c3ccc(C)cc3)C2=O)cc1 25182151 XLJVYHPQFPYWDY-OCEACIFDSA-N 494.551 4.311 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@@H]32)C(=O)N1c1ccccc1 25185433 DICLEWSFPBYTGF-UTKZUKDTSA-N 461.465 4.293 0 40 JIAB CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 28045840 VJBDKAVZEKEWFK-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 29552369 IJVJCEACVDRISM-UHFFFAOYSA-N 453.542 4.355 0 40 JIAB C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)COc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 30883880 PVKIZLGKCTXJGD-UOIVBLOGSA-N 470.654 4.068 0 40 JIAB biogenic,in-vitro CCCOc1cccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 32126493 WPBDVMUZBAVEPM-UHFFFAOYSA-N 456.593 4.049 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(Cc3ccc(Cl)cc3)[C@@H]2C1 32508715 IRRVRGIHKKMYPJ-QZTJIDSGSA-N 485.856 4.373 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1)N2c1ccc(F)cc1F 32640861 JRTWYNZPKNBELY-DOTOQJQBSA-N 473.364 4.002 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCCN(C[C@@H]5CCCO5)CC4)cc3)ccc12 32809834 RVJJUIHDHJOVNA-DEOSSOPVSA-N 476.573 4.007 0 40 JIAB CN(Cc1ccccc1NC(=O)CSCc1cc(=O)n2ccsc2n1)C1CCCCC1 32909650 JHBFDQNWBVTLLE-UHFFFAOYSA-N 456.637 4.392 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccccc2)cc1Cl 33397053 JQWSOQPMIKAPCU-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)cc1 33701354 IUBOSXJCUNMROR-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1cc(COc2ccccc2/C=C2/C(=O)NC(=O)N=C2O)ccc1OCc1ccccc1 33707341 HYXIUUGHSXPCLZ-UHFFFAOYSA-N 458.470 4.443 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc(OC)c1 35533773 QAQHUVAUXNHTPW-UHFFFAOYSA-N 493.614 4.397 0 40 JIAB C[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 36351150 LNSJAZRZPVZHJP-PTLVVNQVSA-N 476.664 4.112 0 40 JIAB COc1ccc(CNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c(OC)c1OC 44849601 ZIUWMQDFTPXEKR-UHFFFAOYSA-N 490.965 4.097 0 40 JIAB CN(CC(=O)Nc1cccc(-c2nc3ccccc3n2C)c1)S(=O)(=O)c1ccc(Cl)cc1 48345457 UIDUOFOXMWNZDY-UHFFFAOYSA-N 468.966 4.153 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 57489588 UOLAFWMPMNYFKL-UHFFFAOYSA-N 459.449 4.180 0 40 JIAB CCOc1cc2c(c3[nH]c(C(=O)Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)cc13)O[C@H](C)C2 58161601 JBDXRBVNJXSOCZ-CQSZACIVSA-N 471.579 4.219 0 40 JIAB COc1ccc(-c2cc3c(N4CCC(C(=O)NCCc5cccs5)CC4)nccn3n2)cc1OC 67263480 ZNZWAUVSBVPIGY-UHFFFAOYSA-N 491.617 4.050 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)Nc1ccccc1F 67289265 ZGNFVMZOLBTMDE-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1F 67292583 BPYUBQGEVIDQKQ-DAAIQYDRSA-N 475.314 4.484 0 40 JIAB COC(=O)C[C@@H]1c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)Oc2nc3sccn3c21 96222653 BTZMUWYGLNDBTR-CYBMUJFWSA-N 476.466 4.381 0 40 JIAB biogenic Cc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086819 QVKFTWBBLOQXEA-VXKYFNEPSA-N 460.961 4.251 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1Cl 107780248 DFVSRCBWSTZFRJ-LLVKDONJSA-N 486.149 4.291 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 216315162 KFEZJQMTAWSNOE-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCN(CC)C(=O)CSc1nc(O)c(CCC[Si](C)(C)C)c(=O)n1-c1ccccc1OC 221877351 OMRJTPZUUMIGQV-UHFFFAOYSA-N 477.703 4.178 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br 222476246 GFJXAUKMIKELCC-KRWDZBQOSA-N 461.400 4.423 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223137584 WBDRCHHOAVCFRA-SFHVURJKSA-N 453.764 4.035 0 40 JIAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429557 KYQQEUBOAWRTHF-XMMPIXPASA-N 471.384 4.415 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 223681654 VDSWTZASAHLFKG-SFTDATJTSA-N 458.946 4.200 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 223681691 VDSWTZASAHLFKG-RTWAWAEBSA-N 458.946 4.200 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 223698087 PMISEDCCXOSUQN-QHCPKHFHSA-N 452.595 4.423 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(C)c2C)S(C)(=O)=O)cc1 224745160 CHZNBFGZDJKSGU-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224970463 NQUJSVHUZUEXMR-HSZRJFAPSA-N 452.595 4.013 0 40 JIAB C[C@@H](CNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1 225138789 IIKIIUWMPSFNDZ-NSHDSACASA-N 471.391 4.179 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1Cl 225140135 VYIGNXDRHXHWAQ-UHFFFAOYSA-N 468.000 4.010 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(-c2ccc(C)cc2)s1 225197485 KLJIWJLTRZHDHP-UHFFFAOYSA-N 486.619 4.339 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3ccccc3Cl)C2)cc1 225518008 DYFJQVCHELKMDD-GOSISDBHSA-N 467.056 4.099 0 40 JIAB COc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225997276 MMSBXDLMWRRDCU-UHFFFAOYSA-N 476.046 4.164 0 40 JIAB Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999317 CSRAKHNXUMXDGV-UHFFFAOYSA-N 487.054 4.414 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3sncc3c2)cc1C 226053076 JMEUGMLLMZMRLX-UHFFFAOYSA-N 495.626 4.485 0 40 JIAB CN1C[C@@H](c2ccccc2)[C@H]2[C@@H]1CCCCCN2C(=O)c1cccc(NC(=O)c2cnn(C)c2)c1 257218210 DCGHKMDWSGEJOO-GSDHBNRESA-N 471.605 4.155 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 260408669 FVXHYOIMPQELDF-NTKDMRAZSA-N 452.576 4.064 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NC[C@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 260793160 KOGLLEKTWQPCFJ-SFHVURJKSA-N 472.994 4.464 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 408557687 HIWUAHBEYRCQIL-UHFFFAOYSA-N 494.491 4.210 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 408614538 DKZSXTHSHQCOKU-UHFFFAOYSA-N 496.585 4.486 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C 408624474 QJIYDVOFUAAYJU-UHFFFAOYSA-N 463.603 4.049 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c(OC)c1 408675126 SJJQNGCLENZHFW-UHFFFAOYSA-N 484.574 4.447 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21)N1CCOCC1 409139432 NMQMEHGDUNVKIN-ULJHMMPZSA-N 489.597 4.169 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)ccc1Cl 409164549 KDAGGPZUAKEWLX-LZYBPNLTSA-N 465.314 4.455 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 409355639 DREYJZCSDAAVDH-UHFFFAOYSA-N 488.411 4.106 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCCc2ccccc2)c(Cl)c1)c1ccccc1 409376699 ABOOGYKIKQEBQC-GOSISDBHSA-N 472.994 4.117 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 409408847 DRAKMOLEWDOXHM-OAHLLOKOSA-N 486.375 4.010 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)c1cnn3c(-c4ccccc4)ccnc13)c1ccccc1O2 518963584 AYJLNUGBWQDNEE-JOCHJYFZSA-N 453.546 4.114 0 40 JIAB Cc1cccc2c1N(C(=O)C1CCCCC1)CCCN(C(C)C)CCN(C(=O)c1cnccn1)C2 643568774 KEJPMQGPTVURGT-UHFFFAOYSA-N 477.653 4.455 0 40 JIAB O=C(O)COc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(Cc2ccccc2)n1 2037872800 VQVCUMKOSSRMFJ-UHFFFAOYSA-N 460.461 4.495 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)o2)cc1 922206 YZBZEPYBDUOIOQ-UHFFFAOYSA-N 488.635 4.423 0 40 JIAB NS(=O)(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 1241217 RHNBQPJVWMGUTD-UHFFFAOYSA-N 455.337 4.450 0 40 JIAB Cc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373365 FNQTYLQOCBBLFL-UHFFFAOYSA-N 468.561 4.284 0 40 JIAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1 2429053 XCNGNSVUYSEKIS-UHFFFAOYSA-N 489.576 4.268 0 40 JIAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)cc1 2722230 VSRWOLHOPIZHMI-UHFFFAOYSA-N 452.507 4.250 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(Cl)cc2)cc1 3247505 UVCKGJSJYRXNNB-QHCPKHFHSA-N 498.988 4.271 0 40 JIAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)c(OC)c1 3369121 CJBUAVBSKHSFDK-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)c1ccc(F)cc1 3411129 RKHJVNAYIVWHAY-HNNXBMFYSA-N 475.567 4.414 0 40 JIAB Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)C)c1ccc(O)cc1 4092950 IPAPBEVSLJYYJQ-SANMLTNESA-N 474.561 4.113 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1 8589409 UYFZCWXRMHSLTC-UHFFFAOYSA-N 455.590 4.408 0 40 JIAB in-vitro CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(OC[C@H]3CCCO3)cc2)c1 8754785 IHTZRXNYGRNXFI-HSZRJFAPSA-N 466.559 4.322 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8832615 NUQWUQAGTHLHQN-UHFFFAOYSA-N 469.925 4.165 0 40 JIAB COc1ccc(CN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 8836904 ZDNALWXSLMBFPB-QHCPKHFHSA-N 475.570 4.235 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1 9434337 DAWSNUIRCNWYOQ-UHFFFAOYSA-N 461.385 4.093 0 40 JIAB COc1cccc(OCc2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2N)c1 9588464 JGCBIZBEEGVOMI-UHFFFAOYSA-N 454.581 4.380 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nc4cc(Cl)ccc4c(=O)n3C3CCCC3)cc2N1 9588478 LINBQAGLNTYBQI-UHFFFAOYSA-N 469.950 4.471 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccccc2F)[nH]1 9620365 GLGMUURXKYQZIT-UHFFFAOYSA-N 458.544 4.253 0 40 JIAB O=c1c2ccccc2nc(SCc2cc3c(cc2Br)OCO3)n1C[C@@H]1CCCO1 9794630 RQCDFVJPUCVVFR-AWEZNQCLSA-N 475.364 4.359 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(C)cc3c2=O)cc1 9857354 IOEVYRUXFREFGO-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccccc1C(=O)NCc1ccccc1 9952333 FVOLFCYFHIRZML-UHFFFAOYSA-N 454.530 4.437 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)c(C)c2)c1 9972656 MMMXCSLPKQNCAL-ZEQRLZLVSA-N 489.524 4.395 0 40 JIAB CCOc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 10294679 DETMRWXVKHKFGE-UHFFFAOYSA-N 451.759 4.450 0 40 JIAB COc1cc(OC)cc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)c1 10353196 XXIBWLKEXIHZAV-QFIPXVFZSA-N 464.547 4.349 0 40 JIAB COc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1 12437628 APGOSNZNQRPELN-RWEWTDSWSA-N 483.933 4.141 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)C[C@H](NC(C)=O)c1ccccc1 12565434 VLUZTIFJLWVFDP-NRFANRHFSA-N 494.569 4.341 0 40 JIAB Cc1cc(S(N)(=O)=O)cc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)c1C 12604378 PGBQYAUZUVNWPY-UHFFFAOYSA-N 494.642 4.274 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(OC[C@H]3CCCO3)c2)c1 12605768 CFOOROZNEKMCRX-LJQANCHMSA-N 498.557 4.012 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)NCc1cn2ccsc2n1 12750131 KHMGMMALHNKLGQ-UHFFFAOYSA-N 495.413 4.362 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3ccc4c(c3)OC(F)(F)O4)[nH]c(=O)c2c1C 12793635 RCOCMJLCRAHQPR-JTQLQIEISA-N 453.492 4.183 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC 12794380 FMZWHPTZOLRDFN-KRWDZBQOSA-N 478.586 4.289 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c(C)n1Cc1ccco1 12797237 FSNOKGMGRJUSOK-UHFFFAOYSA-N 496.416 4.200 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3 12815126 PJJCGQWGPWGFHN-UHFFFAOYSA-N 496.629 4.019 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 12888501 KYNCVQJNDCGRKD-CJQNEGCDSA-N 479.646 4.443 0 40 JIAB biogenic COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cs1 12944017 VKDSWWJICUTZLV-QGZVFWFLSA-N 469.494 4.145 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3ccncc3)n2C)cc1 13057565 RTUPCCUDYORIGF-UHFFFAOYSA-N 451.577 4.273 0 40 JIAB COc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1S(=O)(=O)N1CCCC[C@H]1C 13141146 ACJKSWFXZLQTPG-OAHLLOKOSA-N 459.593 4.429 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1 13494253 WHPWKQMEEVWQGB-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506172 JCUPWJQPWOTOHU-VWLOTQADSA-N 493.604 4.446 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 13506450 LUNWHRHMWRNYNC-OAQYLSRUSA-N 461.653 4.358 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1C(=O)N1CCC(C)CC1 13669156 SYSLUSAWCYTWSF-UHFFFAOYSA-N 488.650 4.266 0 40 JIAB O=C(NCc1ccncc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13731137 PPOMVALQGJUAHC-UHFFFAOYSA-N 458.952 4.076 0 40 JIAB CCc1ccc(OC[C@H](O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)cc1 14290141 KUMHFFVUWIEUPL-HXUWFJFHSA-N 450.560 4.013 0 40 JIAB Cc1cc(-c2cc(C(=O)Nc3nc(CC(N)=O)cs3)c3cnn(C(C)C)c3n2)c(C)s1 14369696 RDPSVQJWWOVBBJ-UHFFFAOYSA-N 454.581 4.094 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cc(Cl)ccc1Cl 15234651 XRDPPEMBZFHGBU-IBGZPJMESA-N 471.340 4.229 0 40 JIAB CCOc1ccc(OCCCC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1 15575751 PMBGZZABIITYBT-UHFFFAOYSA-N 452.507 4.102 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19820754 NBAWXRSYNQNWFZ-LOSJGSFVSA-N 499.567 4.412 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(SC)cc1 20007474 MHAQKBBQPBPWQU-WMZHIEFXSA-N 498.670 4.493 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 20020062 SUYGCVHOAQZNRI-SFHVURJKSA-N 484.574 4.069 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 20214086 OUIQPTYOPRUVKT-HSZRJFAPSA-N 451.954 4.300 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20484350 CGSREOJACNKPFA-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1ccc(CCNC(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)cc1 20735629 COHYMIPRTPFHLM-UHFFFAOYSA-N 469.541 4.442 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2Cc2ccccc2)cc1 21096635 UOVCEXMYACVKMT-UHFFFAOYSA-N 496.589 4.479 0 40 JIAB COc1cc(C(=O)N2CCCCCC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254127 GUFMIBWYCQUHOU-UHFFFAOYSA-N 481.014 4.340 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(SC)cc2)cc1 22278545 DNDZJVJLAZVNAJ-UHFFFAOYSA-N 470.616 4.319 0 40 JIAB O=C(OCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)c1cccc(-n2cnnn2)c1 23484131 ZVVXYMCPPCBMAY-UHFFFAOYSA-N 463.906 4.302 0 40 JIAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607374 FBWKMZUJZQGHSW-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCCC1 26115143 LZPPFEQQUCOBBK-UHFFFAOYSA-N 494.082 4.117 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccoc3)c2)cc1Br 32196167 WYASRTWQFPUMIF-UHFFFAOYSA-N 451.298 4.104 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1 32869693 FWEWWZPAUQDLDM-HNNXBMFYSA-N 475.501 4.250 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)CC1 33012862 PEKVZNTYNKTACS-UHFFFAOYSA-N 470.529 4.287 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C[C@H]3COc4ccccc4O3)cc2)cc1C 33024154 HKQSOEWWKDWZOM-NRFANRHFSA-N 466.559 4.016 0 40 JIAB CCOc1cc(/C=C2/C(=O)NC(=S)N=C2O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 33393142 QHQKEPSEJPQRRV-UHFFFAOYSA-N 494.356 4.164 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccco1 35074105 ZKHBLIFOUONJDK-MZLPPYGWSA-N 460.530 4.214 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(N3CCCC3=O)cc1)CC2 35354754 YDGIQDHELIPFKJ-HHHXNRCGSA-N 491.613 4.478 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1Cl 44843862 YIHZHQFHSAPQCC-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB NC(=O)c1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)ccc1Cl 46577042 PPEILONHTBULDC-HXUWFJFHSA-N 456.329 4.072 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 57493480 SQUUTRJFBSUDQD-UHFFFAOYSA-N 451.523 4.171 0 40 JIAB CCOc1ccc([C@H](CNS(=O)(=O)N2CCC[C@H](C)C2)c2c[nH]c3ccccc23)cc1OC 58723753 QAPJHHIVMIXXFC-RXVVDRJESA-N 471.623 4.273 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)Nc1ccc(F)cc1 67289242 PZOHQBWNTDUUSQ-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1)c1cccs1 67896820 IQESOKMEYIDDIX-DENIHFKCSA-N 490.503 4.480 0 40 JIAB biogenic,in-vitro O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@H]2C1=O)N1CCCc2ccccc21 102264166 MELXXMFNEBWGIV-KDURUIRLSA-N 452.938 4.378 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)Nc2ccc(OC)cc2)c1 108005465 SFZFWJCWGCJAAA-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 222492498 UBGZXSMUZMUADA-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 222800184 ILZFBUKOZQMZKM-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 222838681 MJNLGXOCOFQPFX-VWLOTQADSA-N 462.615 4.482 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223476814 GZKXAUFOEZTBSQ-UHFFFAOYSA-N 470.566 4.340 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223481500 FBCBGVDGMYGBNR-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCCC2)c1 224724851 NGXUVZMWUBIWCZ-NRFANRHFSA-N 489.616 4.237 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccccc2Br)S(C)(=O)=O)cc1 224728478 FRAAXNQOQWDFEM-UHFFFAOYSA-N 497.455 4.143 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)cc1C 224755664 MGELQAYYQBFGFN-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(C)cc2)cc1 224795755 FTWKQJCDDBCQHA-UHFFFAOYSA-N 476.664 4.381 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)c2C)cc1 225040746 XIFJIJYRTLIINJ-UHFFFAOYSA-N 467.572 4.270 0 40 JIAB CCCOc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 225244989 XZUJARRETAKARJ-UHFFFAOYSA-N 492.648 4.024 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 225410728 UVQCHOWZNQIMPL-SANMLTNESA-N 478.614 4.393 0 40 JIAB O=C(NCCSCc1c(F)cccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532480 HZURJKKQCABFJR-HNNXBMFYSA-N 489.009 4.069 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1C 225589687 KOUPGGBGLXHXHQ-RPBOFIJWSA-N 495.624 4.287 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225595300 BNWKTLXVMKXKGL-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCc2ccc(F)cc2)cc1OC 225606217 STKAFUVKJBQWEQ-UHFFFAOYSA-N 450.510 4.387 0 40 JIAB CC(C)(C)CNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 226068717 NWMQSUYBVCAMFC-UHFFFAOYSA-N 457.423 4.389 0 40 JIAB Cc1cc(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(F)c2)C3)nc(N2CCCCC2)n1 257243505 IHIAQHGYYGDIFU-QFIPXVFZSA-N 452.574 4.168 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2Br)cc2cc(Cl)ccc21 408575612 FDQDIHGKEPUVMS-UHFFFAOYSA-N 491.773 4.214 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408576794 MYWYXBZJMLCLRS-UHFFFAOYSA-N 491.773 4.296 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408631219 GIDXOZRJYQCDGT-LSCVHKIXSA-N 477.926 4.377 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1 408637971 OQEUNHOKSPWJOG-NQIIRXRSSA-N 451.519 4.119 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1Cl 408646390 OUEOGZITXVPJPF-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1 408657459 UGOCZTWMEHWOSH-JULMROFDSA-N 488.971 4.330 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 408830966 GSYGBZVERCVQDS-SJJVXOANSA-N 499.636 4.390 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Cl)c3)C2=O)ccc1Cl 409156604 KVKFMVBKNAYGIP-FRKPEAEDSA-N 481.313 4.161 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2ccccc2C(F)(F)F)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409289343 MAIXFTUBKMNHAB-PMACEKPBSA-N 483.398 4.030 0 40 JIAB Fc1ccc(-c2cn3nc(N4CCN(c5ccc6nnc(-c7ccccc7)n6n5)CC4)sc3n2)cc1 506994093 DZYWWZKSURTCQW-UHFFFAOYSA-N 497.563 4.028 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc4ccccc4n3)CC2)COc2ccccc21 643571293 DDYVJWVLDKPJIY-UHFFFAOYSA-N 487.600 4.467 0 40 JIAB C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4cc[nH]n4)n3)cc2)c1 725236942 WQVPGYMGERDXLH-UHFFFAOYSA-N 452.474 4.101 0 40 JIAB Cc1ccc(CNC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)cc2)cc1 1889139521 PCDQPDBCFUHRTQ-XMMPIXPASA-N 455.558 4.221 0 40 JIAB COc1ccc(Cc2nnc(NC(=O)c3cccc(I)c3)s2)cc1OC 709323 NHTCYHCFTRSCCI-UHFFFAOYSA-N 481.315 4.003 0 40 JIAB Cc1cc(C)c(NC(=O)CCCOC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(C)c1 2654236 RXLJVTKZZCNFEO-UHFFFAOYSA-N 484.574 4.259 0 40 JIAB Cn1cc(Br)c(C(=O)N2c3ccnn3[C@@H](C(F)(F)F)C[C@@H]2c2ccccc2)n1 2786106 YBBUCMHYVGVQHA-ZIAGYGMSSA-N 454.250 4.274 0 40 JIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3238610 SGPRQAHQIJFGJD-UHFFFAOYSA-N 492.597 4.248 0 40 JIAB O=C(Nc1nc2c(s1)CCCC2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3423787 HWWPUJDNDRSVBJ-UHFFFAOYSA-N 473.542 4.080 0 40 JIAB CC1=C(C(=O)OCCSc2ccccc2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 4017114 MBULUALDZXHYBV-LJQANCHMSA-N 491.363 4.141 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)nc1C 6089520 ZVZDICHJLFRKLT-UHFFFAOYSA-N 469.592 4.480 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)n1 8435652 YMOWPHLHCXDIKN-UHFFFAOYSA-N 483.648 4.369 0 40 JIAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)n1 8611977 VUXWMBFTEBNBAS-UHFFFAOYSA-N 493.994 4.471 0 40 JIAB CN(C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1)c1ccccc1 8635716 RVCYOAZGVIBKIT-STWLZBDKSA-N 460.651 4.006 0 40 JIAB biogenic,in-vitro CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2N2CCC(C)CC2)s1 8725977 RFCGTPLAEFRFAR-UHFFFAOYSA-N 497.712 4.169 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)C2=O)cc1 8889682 RNLZYRAVNDBWBW-LJQANCHMSA-N 456.713 4.061 0 40 JIAB CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21 8921830 GKAZVTQVCZTOMG-INIZCTEOSA-N 459.159 4.100 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1 9264866 AKGMIVZWIYUGDL-FXAWDEMLSA-N 481.597 4.375 0 40 JIAB COc1cccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)c1 9288036 VUBLNNZCDYRIDV-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB C[C@H](Sc1nnc(COc2ccc3c(c2)CCCC3)n1C)C(=O)Nc1ccc2c(c1)OCO2 9328875 WJUBFMMDFIOYJX-HNNXBMFYSA-N 466.563 4.121 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)cs2)cc1 9493439 MSMUDDACWKITHI-UHFFFAOYSA-N 480.995 4.226 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)no1 9544360 JIMNSGNQSQSIFZ-UHFFFAOYSA-N 467.576 4.369 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9549417 UJZGDEKRCLGECQ-UHFFFAOYSA-N 479.385 4.396 0 40 JIAB Cc1ccc(C)c(N2CCN(CCCNC(=O)c3nnc(Cc4c(F)cccc4Cl)o3)CC2)c1 9561241 XYUPSSGTAHKVSZ-UHFFFAOYSA-N 485.991 4.012 0 40 JIAB CCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(OC)c3)c2=O)CC1 9725784 QDIUERDQVCSEAP-UHFFFAOYSA-N 497.661 4.394 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)CCc3cccs3)c2)c(=O)n(-c2ccccc2)n1C 9789364 YCFKDEBLWHBOFX-UHFFFAOYSA-N 460.559 4.370 0 40 JIAB O=C(NCc1ccccc1)C(=Cc1ccc(O)c(Br)c1)C(=O)NCc1ccccc1 9987832 PMJCWSMSHLUAJG-UHFFFAOYSA-N 465.347 4.171 0 40 JIAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)Nc1cccc(C(F)(F)F)c1 10220812 SSXNEWGYSSJIHT-UHFFFAOYSA-N 452.230 4.330 0 40 JIAB COC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc(C(C)=O)c1C 12372275 QFUPODQMKKKRNK-IBGZPJMESA-N 456.545 4.158 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12 12428094 MEAOZLKLKRKRLW-UHFFFAOYSA-N 472.497 4.471 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1 12471915 ADMRRLUKOXVSGY-LOSJGSFVSA-N 464.562 4.103 0 40 JIAB CSCC[C@H](C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)N1C(=O)c2ccccc2C1=O 12767029 TWMNCMAZOHVWSA-LJQANCHMSA-N 487.553 4.369 0 40 JIAB O=C(O)/C=C/c1ccc(S(=O)(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 12821422 DFQOVUPIFAAWLN-OVCLIPMQSA-N 477.517 4.255 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)c3ccccn3)cc2Cl)cc1 12852266 AXRFYUSKXIHLET-UHFFFAOYSA-N 464.330 4.297 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(F)cc3F)c2)cc1 12926908 CUEYUZWLNIXGKE-HNNXBMFYSA-N 460.502 4.290 0 40 JIAB COc1ccc(CN(C)Cn2nc3n(-c4ccccc4)c(=O)c4ccccc4n3c2=S)cc1 13071995 SBIVNFKVXUEGIL-UHFFFAOYSA-N 457.559 4.267 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cccc(NC(=O)CSc2nncn2C)c1 13149721 CSBGTKROQYADTF-UHFFFAOYSA-N 453.568 4.104 0 40 JIAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)nc2s1 13368607 FMFJGNYUMOPJMX-UHFFFAOYSA-N 478.574 4.317 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499434 HQENXTPNTOTHKF-GMAHTHKFSA-N 466.630 4.409 0 40 JIAB CC(C)[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500467 ZACDRVPRQIFEMV-DEOSSOPVSA-N 490.564 4.351 0 40 JIAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2ccccc2Br)CC1 13686674 YBJLEOYKSQACQD-UHFFFAOYSA-N 468.395 4.450 0 40 JIAB O=C(O)c1ccc(Cl)c(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)c1 13730566 JIKOZTNMBDSKPG-UHFFFAOYSA-N 455.927 4.156 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc4c(c3)OCO4)cc2)cc1 14123766 IAUWWBFCVBKPRS-UHFFFAOYSA-N 461.518 4.137 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N1CC=C(c2ccccc2)CC1 14198299 FAHBUIJXRWSCKJ-UHFFFAOYSA-N 479.580 4.078 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1 14245691 ORCRCVHTOMUVRA-IRPSRAIASA-N 485.584 4.488 0 40 JIAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)coc2c1C 14627352 MZAMZLLMWIEMSU-IAGOWNOFSA-N 456.564 4.029 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15563754 NIADPPIWYMIRDF-HXUWFJFHSA-N 450.604 4.378 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccccc3Cl)ncc2S1(=O)=O 15731756 AXXKMXSEXAXOEA-UHFFFAOYSA-N 460.968 4.056 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(OCc2ccccc2)cc1 16480445 RZSSKXABPIBXAB-UHFFFAOYSA-N 466.559 4.068 0 40 JIAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1nnc(C34CC5CC(CC(C5)C3)C4)s1)C2=O 16695651 BMENCYGIYOFQOW-RKHJSBOJSA-N 485.654 4.081 0 40 JIAB O=c1/c(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 16741666 HGVPNPNTLBQWPM-ATASCALFSA-N 497.454 4.490 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1OC 17250377 ACMXVGUQRLTCFV-UHFFFAOYSA-N 478.574 4.411 0 40 JIAB CCCc1cc(O)nc(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)n1 18226736 VQOSLWULVNAJAQ-UHFFFAOYSA-N 482.562 4.135 0 40 JIAB C[C@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 18437990 JEHUQORBUWLOHG-MOPGFXCFSA-N 490.633 4.280 0 40 JIAB O=C1/C(=C/NC[C@@H](c2ccco2)N2CCOCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1 19820057 NGOSBRJZZRHDMW-GTRUEHEQSA-N 477.948 4.124 0 40 JIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006311 NRAWYMFJJCMGLW-QFIPXVFZSA-N 488.993 4.276 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 20459254 RLJYNNLYVHVRBG-UHFFFAOYSA-N 492.576 4.216 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 20493361 RGIYYSMUBLPUOA-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2CC)cc1 22271344 BODIYZFIPVVWNB-XMMPIXPASA-N 466.603 4.484 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1C 22428151 MESSLNZMLUQOSN-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB O=C(C[C@H]1SC(Nc2ccccc2)=NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 22745389 WOYFLJSQJWKDPN-JOCHJYFZSA-N 487.537 4.165 0 40 JIAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)CSc3ccc(C)cc3)nc2c1 22998368 VIEMHUADHPQZDV-UHFFFAOYSA-N 457.621 4.071 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)/C=C/c1c(C)nn(-c3ccc(F)cc3)c1Cl)OCO2 23540094 SQDKGUCZJZSAHO-BQYQJAHWSA-N 499.882 4.100 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)CC1 23919975 ZOFWYFCTGDNCPH-LSDHHAIUSA-N 452.605 4.248 0 40 JIAB O=C(Cc1cccc2ccccc12)NCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1 24840328 IABFOABGRUCLHL-UHFFFAOYSA-N 483.534 4.252 0 40 JIAB CN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C 27480405 BYUVSGGIIHSELB-INIZCTEOSA-N 491.727 4.160 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2nsc3ccccc23)CC1 32093602 JKVJSRFJMPELFV-IBGZPJMESA-N 471.380 4.488 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)c4cccc(N5CCCC5=O)c4)c(=O)c3s2)cc1 32776432 KATZBGHGTFAWNI-UHFFFAOYSA-N 459.527 4.143 0 40 JIAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCCCC1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 32925923 ZWCJGGKTCRDDOK-NRFANRHFSA-N 455.942 4.336 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)cc1 33026220 GNJYZEJUYYLBLA-UHFFFAOYSA-N 467.572 4.105 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCc3nc(=O)c4c5c(sc4[nH]3)CCCC5)o2)c1 33477279 PVNZXPSQVCYUPO-UHFFFAOYSA-N 456.549 4.223 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]21 33660218 KTAILKMMKASGQV-UVLLPENVSA-N 476.747 4.078 0 40 JIAB O=C(O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1 34720587 FBMFBAUSPPBZHQ-JAIQZWGSSA-N 459.433 4.213 0 40 JIAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 36039819 LHOJULYSORPUEO-NBGIEHNGSA-N 492.576 4.009 0 40 JIAB Cc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 36619653 AVRXFIJLJHDTAG-HLPJKERBSA-N 456.542 4.312 0 40 JIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2C(F)(F)F)cc1 40142372 CCPQZMLUOOWGJD-HXUWFJFHSA-N 464.440 4.433 0 40 JIAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089755 QYAHTXNBAFELQS-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB O=C(NCc1cccs1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421176 KSXZBKHCDAUYLP-INIZCTEOSA-N 450.589 4.246 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12 57530856 JWZYNNCTUWQWMH-DHLKQENFSA-N 488.592 4.302 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc(C)cc2)c1=O 64791420 FJYUSHUHLOKALU-UHFFFAOYSA-N 458.493 4.036 0 40 JIAB COc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 96635161 LPHBZMJZACCYQZ-VLRJIAOHSA-N 478.545 4.217 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(F)cc3Cl)n2)cc1F 98211438 WIABXNVUBGWDQQ-UHFFFAOYSA-N 458.852 4.462 0 40 JIAB Cc1ccc(OCCN2C(=O)S/C(=C\c3ccc(O)c(I)c3)C2=O)cc1 106783655 CAWKEVLUWDKCRZ-BOPFTXTBSA-N 481.311 4.421 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)s1 222820771 HETKRJVDPSENNS-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC)c1ccc2c(c1)CCCC2 223135703 KJNLIGZXGHGSIY-QHCPKHFHSA-N 458.624 4.024 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCCC1 223547117 MHSUMYLSXBPKFA-UHFFFAOYSA-N 470.616 4.155 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223996825 KPVVSQWZAHWVSB-RUZDIDTESA-N 494.613 4.136 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 224067391 OUVDTXMHXDLKPX-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224176118 VPOLFYAYBUIMJS-NRFANRHFSA-N 453.004 4.005 0 40 JIAB Cc1cccc([C@@H](NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c1 225030664 YYQIDNYWABXERX-HXOBKFHXSA-N 458.530 4.334 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 225205878 KSRGBKVGXBTUKN-DQEYMECFSA-N 484.585 4.029 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225417753 VGSZMTVOJLMMSM-FCHUYYIVSA-N 485.635 4.021 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225446658 SNBISKIAXGJNJU-VXKWHMMOSA-N 469.636 4.321 0 40 JIAB O=C(Cc1cccc(Br)c1)NCc1nc(-c2cccc(Br)c2)no1 225623631 AAJJJLJOARPAOX-UHFFFAOYSA-N 451.118 4.121 0 40 JIAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225987301 OPQPATQGBVXPBP-UHFFFAOYSA-N 476.046 4.164 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2ccnc3ccccc23)CC1 257306048 SSRMXPJAUQJZKE-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 260904023 ZTOJXIOGNDZJLO-MRXNPFEDSA-N 483.428 4.204 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408642438 DVVZOAGKKDYDND-YKTUVVHCSA-N 499.350 4.049 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]21 408655849 RYAMORXONXVREA-DCTVWTRXSA-N 450.922 4.166 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(OC(=O)c2ccccc2)cc1 408656462 SOAPJKXEBCZEHI-LJQANCHMSA-N 477.900 4.338 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1cccs1 408658034 UPLPKWKPKPCNSQ-KFMSBCHRSA-N 475.353 4.102 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccccc1 408659597 VZVRANSAFOJHOA-JYKFVMEGSA-N 495.362 4.287 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1C(C)C 408681767 SMBRTXPBFWGZJX-UHFFFAOYSA-N 460.577 4.420 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(CC)c4ccccc34)c2=O)=N1 409039877 XDKWADTXHKNINI-OWXSRONMSA-N 485.609 4.081 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409149478 HHSUPVYTOALXLA-MPGAHLTBSA-N 495.601 4.376 0 40 JIAB O=C1NC(=S)N/C1=C/c1ccc(OCc2ccc(Br)cc2Br)cc1 409187621 SOSUNJYCKIGSSK-VIZOYTHASA-N 468.170 4.136 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O 409231614 DDGDRXJDERCLQT-LDADJPATSA-N 457.914 4.059 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409354934 ARHUNDSVUDSASA-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB Cc1ccc(C(=O)N2CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)cc1F 506512331 NSGLMNQXVJAQML-UHFFFAOYSA-N 486.547 4.327 0 40 JIAB COc1cccc(CN2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)c1 514289967 PWXWBXRBNZWMNF-SONWIMMPSA-N 454.567 4.392 0 40 JIAB biogenic,in-vitro CC1CCN(C(=O)C2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)CC1 515995531 HSECLBSPHHFAAD-UHFFFAOYSA-N 463.607 4.107 0 40 JIAB Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)[C@@H](C(N)=O)[C@H]2C[C@@]1(C)Oc1ccccc12 524733345 JFEGCNJTUKBBOS-SNYIIPAISA-N 487.478 4.144 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1cccn1 585271108 JLXKTFCBRNEIRK-MHZLTWQESA-N 465.594 4.075 0 40 JIAB CC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(C)c(C)c2)C1 585281824 BNKQEWXAZOXCLL-STROYTFGSA-N 450.623 4.304 0 40 JIAB CC(C)N1CCOCCOc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2Cc2cccc(c2)C1 643579992 NADXCMYARLTXQI-FGZHOGPDSA-N 466.622 4.146 0 40 JIAB Cc1ncc(C(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)c(C)n1 2037912812 MFKOSDQZUDQOEA-UHFFFAOYSA-N 479.669 4.477 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2nnc(CSCc3ccccc3)n2C)ccc1Cl 687677 QJZJWGCOMHSHQC-UHFFFAOYSA-N 477.011 4.419 0 40 JIAB COc1cc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 1335204 DBVZWBNIYYIIAY-UHFFFAOYSA-N 496.560 4.384 0 40 JIAB Cc1ccc(NC(=S)NC(=O)c2cccs2)cc1NC(=S)NC(=O)c1cccs1 2163547 OPUUPZZZYWKSDS-UHFFFAOYSA-N 460.631 4.372 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccc(S(=O)(=O)N2CCCC2)cc1 2476021 KBJMLJFIXYXCJF-UHFFFAOYSA-N 489.022 4.309 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 3363680 RHEVNLPVWWVEOI-UHFFFAOYSA-N 462.506 4.211 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1 8590033 OKQDAEMTMQPCMU-XMMPIXPASA-N 466.331 4.465 0 40 JIAB CCOc1cc(C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc(Br)c1OC 8724719 HQBIXTYRLXXKFG-UHFFFAOYSA-N 494.773 4.409 0 40 JIAB CC(C)CN(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 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4.006 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)no2)cc1 11915044 GKUGOKZTQTYOCW-INIZCTEOSA-N 455.536 4.023 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CC[C@H](C)C2 12064280 MOCREXGRODKQMD-INIZCTEOSA-N 497.642 4.310 0 40 JIAB O=C(Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cc(-c2ccco2)on1 12129149 FCMFGFZXTMIYKO-UHFFFAOYSA-N 454.446 4.000 0 40 JIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C1=O 12785220 SFPRLNXLHLLGJR-IKWICQFUSA-N 458.002 4.218 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CCC(=O)Nc1ccc(Cl)cc1F 12875327 KGQOVXVHVBIBNG-UHFFFAOYSA-N 456.743 4.449 0 40 JIAB CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 13031275 SYSQZIDSDCVEDV-UHFFFAOYSA-N 461.603 4.018 0 40 JIAB Cc1ccc(-c2nc(CC(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)cc1 13114592 FOEOMZBTGLVJBG-UHFFFAOYSA-N 482.565 4.188 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)C1=O 13119996 BBSIGLMZPNWQAN-DEOSSOPVSA-N 460.515 4.144 0 40 JIAB O=C(CSc1nnc2ccccn12)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 13126911 XNMMTZOXQPQAEM-UHFFFAOYSA-N 477.615 4.330 0 40 JIAB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C 13129545 XOLVOHJMUGGLNI-UHFFFAOYSA-N 488.584 4.486 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3cc(Cl)ccc3Cl)n2N)c1 13148628 AJBWZXICUMBDCW-LLVKDONJSA-N 450.351 4.288 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13681022 SANBIRJTQGSDED-UHFFFAOYSA-N 457.577 4.331 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686617 MJPWDXWLSRQBLB-JOCHJYFZSA-N 459.612 4.017 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCC3)sc(C(=O)N(CC)CC)c1C 14356653 CZYNWWVRGCQFIY-UHFFFAOYSA-N 492.619 4.061 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1Cl 19856754 BQOVFCYJMYTRQI-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)CN3C(=O)NC4(CCCC4)C3=O)nc2c1 21336161 LUXNUBLGLAXJNE-UHFFFAOYSA-N 462.575 4.311 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)c2cc(-c3ccc(C)s3)nc3c2cnn3C(C)C)c2ccccc2O1 21471925 ZARPGPYGDCBUGB-OAQYLSRUSA-N 475.574 4.203 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2ccc(-c3ccccc3)cc2)NC(=O)N[C@@H]1c1ccccc1 21548949 PGHTWAFAXBRGRK-XMMPIXPASA-N 456.498 4.382 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 22232050 HCKOYCZTCJMWCO-UHFFFAOYSA-N 488.993 4.010 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 22428866 OVUNQDMLVKOZFU-UHFFFAOYSA-N 498.601 4.003 0 40 JIAB Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2cc(-c3ccccc3)sc2c1=O 23127036 CHJZGXHURWEANQ-UHFFFAOYSA-N 451.529 4.122 0 40 JIAB COC(=O)c1cccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 23612097 FGBSOOQNFLFUSZ-OAQYLSRUSA-N 462.527 4.101 0 40 JIAB CC(C)(C)NC(=O)c1ccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 24256091 OVVRMCGRCLGSSM-UHFFFAOYSA-N 478.515 4.121 0 40 JIAB C[C@@H](C(=O)N(C)C1CCCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 24746818 GDDWIRAIZHUPED-INIZCTEOSA-N 488.982 4.095 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)C2CC2)c(Br)c1 28054500 ZKJRIUQIGGYELY-UHFFFAOYSA-N 452.370 4.288 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 31267388 NLUJSNPOBBMEHC-NOZRDPDXSA-N 482.602 4.339 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 33779071 LUCAQHUEXAQWRW-UHFFFAOYSA-N 466.987 4.286 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)c1 34783176 RQCNIXKYPMXHGD-VWLOTQADSA-N 481.593 4.129 0 40 JIAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H](C(=O)OC)[C@@](C)(CCC(=O)OC)[C@@H]3CC(=O)[C@@]21C 36372188 MUJZNFJNKKBWJE-VKYFTQJMSA-N 478.626 4.356 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 44899863 NVYABFOKAVXBHW-XUZZJYLKSA-N 450.560 4.052 0 40 JIAB O=C(Nc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccco1)c1ccccc1 44928727 IBQWXXBWBDPAIQ-RUZDIDTESA-N 467.525 4.189 0 40 JIAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c2c(c1=O)CCCC2 46027851 DRRCVMQUWAXTPC-UHFFFAOYSA-N 467.591 4.235 0 40 JIAB CCCCc1nc(C)c(C(=O)N2CCN([C@H](C(=O)OC)c3ccc(Cl)cc3)CC2)s1 46747670 VOMINOOHDYKGRO-IBGZPJMESA-N 450.004 4.120 0 40 JIAB CCc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57316728 CCUDKGSVFBABQS-UHFFFAOYSA-N 459.896 4.296 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 57489265 PBNKPNKATLXOIX-UHFFFAOYSA-N 457.527 4.442 0 40 JIAB COc1ccc(-c2nn(Cc3nc(-c4ccc(OC)c(OC)c4)no3)c(=O)c3ccccc23)cc1 64998436 PLCCXHCOVVXBCT-UHFFFAOYSA-N 470.485 4.188 0 40 JIAB CC(C)c1cccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)c1 67208279 GEGGBLXGUJQUOU-UHFFFAOYSA-N 466.339 4.083 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 67217548 DPGGUOIUUZIVKP-UHFFFAOYSA-N 471.629 4.179 0 40 JIAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cccc(Br)c4)c3)n2)c1 67289557 ZCPYIOWNSFVVPR-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 71930980 YSUMFWJRNRIKNQ-UHFFFAOYSA-N 478.858 4.269 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)N[C@@H]4C[C@]3(C)Oc3ccccc34)c2)CC1 101174229 FSKXDTJSYHFOCT-BTYSJIOQSA-N 498.583 4.427 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 107971499 MNNMRHBGXFBBQJ-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1 113937788 XDOLPBHLKLKVBF-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 223128121 NQFSDDIDZVUDLD-DEOSSOPVSA-N 450.966 4.495 0 40 JIAB Cc1ccc([C@@H](NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)cc1 223163006 BKFRWYBFMDMUQG-MHZLTWQESA-N 494.613 4.218 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223194383 NSJHAFZCKGBLGC-IRXDYDNUSA-N 489.410 4.442 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223330025 NCYQPOZJVBRVIV-PBNUPURSSA-N 463.559 4.280 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc3ccccc3c2)c2ccccc2)cc1 223594704 GMJNXRZBKJXERX-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 223787091 RYZZHZJJTIOPMV-UHFFFAOYSA-N 479.042 4.200 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3C)cc2)S(C)(=O)=O)cc1 223959390 QNRKOEPUTBAQGH-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224028089 JBJAWGHOWSRRAJ-QHCPKHFHSA-N 468.594 4.123 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2ccccc2OC)c1 224247492 ZQKYHJBVWZKXES-UHFFFAOYSA-N 481.501 4.339 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)CC(C)(C)c2ccccc2)s1 224564097 RGUDJBWAPKAQQD-INIZCTEOSA-N 458.609 4.134 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 224809818 GOIHKPRMHSMQGG-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1ccc3c(c1)sc(=O)n3C(C)C)CC(C)(C)O2 225717285 WRBSYIUYJOHZQZ-QGZVFWFLSA-N 462.593 4.233 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 225731157 BCBGIJIFUKYLKG-UHFFFAOYSA-N 485.553 4.003 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4cc(OC)ccc43)ccc21 225733590 DNTHTIRJTMDLKS-KRWDZBQOSA-N 462.593 4.062 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1 257211886 CAXZAJJKEYSMPA-AREMUKBSSA-N 488.625 4.387 0 40 JIAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257223482 DXNVYPNLALILLI-VWLOTQADSA-N 462.481 4.430 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)c2cccc(-c3cnn(C)c3)n2)n1 257252466 JUWWVOPXEHVUBN-HSZRJFAPSA-N 471.540 4.122 0 40 JIAB O=C1CCCC(=O)N1CCC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257260291 LCEVLUUHQONJOB-NRFANRHFSA-N 473.495 4.284 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3ncccc3c2)C1 257263080 LOHXRIGVAHMSGM-HSZRJFAPSA-N 459.590 4.041 0 40 JIAB COc1ccc(CN(CCc2ccc(F)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1OC 257279186 OFKJLMYQBNPFFN-UHFFFAOYSA-N 485.483 4.331 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccccc2)cc1OC 260912010 AEVJKIXSZUJSEO-LJQANCHMSA-N 494.613 4.265 0 40 JIAB C[C@H]1CN1P1(N2C[C@@H]2C)=N[P@@](N2C[C@@H]2C)(N2C[C@H]2C)=N[P@@](N2C[C@@H]2C)(N2C[C@H]2C)=N1 263632977 NGZPBOGBIKWFQY-MGNYPQLASA-N 471.471 4.063 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)OCc1ccccc1 408647268 BNMDETVLJYNEIA-DDBVPJQNSA-N 492.358 4.323 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408654448 BPOPNKHWSBXVBS-ZMYBRWDISA-N 468.937 4.370 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408657783 JBGHQEDRTKLOBW-YBXFAYSSSA-N 486.568 4.272 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 408825054 JAVRKVXOYTZKFV-JCAJYURWSA-N 487.408 4.414 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2ccccc2Cl)cc1 408920256 DHPZESFQXNCUDI-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(C(F)(F)F)cc2)C1=O)N1CCN(c2ccccc2)CC1 409020438 PIWOELJBOVUHHQ-XMHGGMMESA-N 475.492 4.091 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409055484 CEGJMIGPFNHTLY-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)c1 409152627 FPDDEUWLBAEGDZ-UHFFFAOYSA-N 451.335 4.306 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1=O 409215234 VVVSVICBZVMTAH-STZFKDTASA-N 482.558 4.392 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1O 409220116 UKVHNCIRHGAELJ-CAOOACKPSA-N 450.875 4.258 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C 409363531 WJQPDUQFDRKLGW-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB Cc1ccccc1CC(=O)N1CCN(C(=O)N[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)CC1 522938931 JAVSYHDPYMPZEF-QFIPXVFZSA-N 484.600 4.405 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccnn3C(C)C)C2)ccc1Cl 585270205 IGLDGWGOBCRTAI-SANMLTNESA-N 489.060 4.336 0 40 JIAB O=C1CCCCN1CCCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1 585280031 IURPGGFRXWPGET-UHFFFAOYSA-N 470.585 4.013 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3scnc3C)CCO2)C1=O 643555714 DFQQMBNEYJLUKS-SANMLTNESA-N 485.650 4.097 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1 800290 COXNDRJZODRCCW-UHFFFAOYSA-N 466.582 4.497 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1 885222 QVSIXDVQXVEKED-FQEVSTJZSA-N 479.602 4.255 0 40 JIAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891103 UXYPEEHMFRWMLS-UHFFFAOYSA-N 472.570 4.402 0 40 JIAB CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 1335222 VVTAGOBCXSBFQI-UHFFFAOYSA-N 457.621 4.347 0 40 JIAB O=C(CN(C(=O)c1nsc(Cl)c1Cl)c1ccc2c(c1)OCO2)NC1CCCCC1 1380308 YVIZWTOZZZXZLE-UHFFFAOYSA-N 456.351 4.274 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3cccnc3)n2C)c(Br)c1 2422214 BVIUDWKDCBQPOH-UHFFFAOYSA-N 497.216 4.441 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 2618242 JRXIGSKDUKCEOC-UHFFFAOYSA-N 478.961 4.157 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1 2644356 XIGKSTOGNSHTNH-NTCAYCPXSA-N 465.557 4.305 0 40 JIAB CCOc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)cc1 2692131 CAQDYILLZYSLQX-UHFFFAOYSA-N 487.603 4.268 0 40 JIAB COC(=O)c1sc2ncn3nc(-c4cccc(Cn5cc(Br)cn5)c4)nc3c2c1C 2805000 VZECQEKVOBZBCS-UHFFFAOYSA-N 483.351 4.108 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)c3ccccc3)nnc12 3524425 OXWFLWZGPGVKKH-UHFFFAOYSA-N 469.570 4.405 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OC)c2)nc1C 3643288 XXFDQKUQVNESCE-GOSISDBHSA-N 462.483 4.103 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1-c1cccc2ccccc12)CCCC3)N1CCOCC1 8425583 BCGZTIIMFPWYPW-UHFFFAOYSA-N 491.638 4.430 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)NCCN3C(=O)CSC3=O)[nH]c2-c2ccc(C)cc2)cc1 8666690 SFJJQQXFNQMFSW-UHFFFAOYSA-N 480.615 4.264 0 40 JIAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 8723735 GAJLPJQCBFUOHG-KRWDZBQOSA-N 487.560 4.463 0 40 JIAB CCOc1cc(Br)c(CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)cc1OCC 8735497 AWAHJRAZGKLHBB-JOCHJYFZSA-N 459.340 4.140 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 8782376 YHQXLYXFMADABQ-UYAOXDASSA-N 457.530 4.178 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(-c4nnc(S)n4C[C@@H]4CCCO4)c3N2)cc1 8782517 ZXVCMIYSNOQORB-UAGQMJEPSA-N 480.516 4.278 0 40 JIAB CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791692 PEMBDPCYQVOASM-GFUVIIAASA-N 486.616 4.085 0 40 JIAB biogenic C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)COc3ccccc3-4)cc2)C1 8872558 QBWZTDQGZFKVBW-HNNXBMFYSA-N 469.588 4.375 0 40 JIAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 9262107 PDRWWRXXMGLTJF-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB CC[C@@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328814 QXSLHCSPXSFAAS-JLTOFOAXSA-N 483.569 4.157 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)Cc3ccc(Cl)cc3)scc12 9381359 WZSRLMBHJZSQLO-UHFFFAOYSA-N 467.934 4.459 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(OC)ccc21 9393430 XESVWMMEZCJVMT-NGKHFMBDSA-N 487.647 4.139 0 40 JIAB CCCn1c(CCC(=O)Nc2cccc3cccnc23)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9466673 UORVJRYIIRZJEU-UHFFFAOYSA-N 491.617 4.350 0 40 JIAB CCOC(=O)/C=C/C(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 9506763 UURHIYBPTCUJMU-ZHACJKMWSA-N 470.519 4.168 0 40 JIAB O=C(CSc1nnc(Nc2cccc(F)c2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9593181 CUHMMGXFFPRYEQ-UHFFFAOYSA-N 478.596 4.180 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615044 FDUFYXGYLHFMIZ-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c2)cc1 9662504 SXMTUGGKKPWLAG-UHFFFAOYSA-N 483.615 4.112 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccccc4)nnc23)cc1 9663768 JDDCGRFAFSZLRK-UHFFFAOYSA-N 469.570 4.004 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 9799544 YYMMXNYMFPCBCF-UHFFFAOYSA-N 460.559 4.004 0 40 JIAB O=C(O)Cn1c(/C=C/c2ccc3c(c2)OCCO3)nc2scc(-c3cccs3)c2c1=O 9914452 HKMNPCGCUPYOAJ-GQCTYLIASA-N 452.513 4.213 0 40 JIAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(SC)c3)nc2O)cc1 9939087 JXVYYRACNUZULK-UHFFFAOYSA-N 475.617 4.030 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(NC(=O)OCC)ccc34)cc2C1=O 9963806 UQWJWQGSTMBYGF-UHFFFAOYSA-N 492.484 4.115 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1Cl 9974641 ZRBRPIKGKJLOEW-AWEZNQCLSA-N 491.824 4.373 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9986460 OKRRRWOGYFDRPZ-UHFFFAOYSA-N 496.589 4.199 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(OC)c1OC 10127859 VGQVHWDALYHHPY-PJQLUOCWSA-N 486.521 4.304 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 10144009 OWGGBWZTCRSINB-IBGZPJMESA-N 488.997 4.276 0 40 JIAB O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 10427461 BJZTVQWQUZXZRL-UHFFFAOYSA-N 466.950 4.372 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 10482826 FVTXNMYIHJYNQK-UHFFFAOYSA-N 452.514 4.213 0 40 JIAB COc1ccccc1COc1ccc2c(C)c(CC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 11867094 INJWYKXINWTLFR-KCWXNJEJSA-N 491.584 4.385 0 40 JIAB biogenic Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)c1 12478724 AYRGDMVTUNFXCQ-JOCHJYFZSA-N 492.605 4.301 0 40 JIAB CC(C)c1ccccc1-n1ccnc1SCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 12603919 UDAYOIALQDKBBC-UHFFFAOYSA-N 462.497 4.260 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2csc(-c3ccc(C)cc3)n2)CC1 12746181 FVLFFUHBNNDNJO-NRFANRHFSA-N 469.994 4.444 0 40 JIAB C[C@H](Nc1ccccc1C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12798083 RHQHDNBHJBPZCF-SFHVURJKSA-N 462.525 4.354 0 40 JIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c(C)c12 13001009 UMEWEECRGKABGC-INIZCTEOSA-N 468.604 4.433 0 40 JIAB O=C(CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 13070910 GPQKINFCOIARDI-UHFFFAOYSA-N 490.309 4.174 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)n1C 13128223 IYEGDEDFMITFCR-UHFFFAOYSA-N 475.574 4.087 0 40 JIAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499514 CYGIMVHHWSTIGG-DEOSSOPVSA-N 466.630 4.362 0 40 JIAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCc1ccc(F)cc1 13501666 YBZNRGVCUUEOKF-UHFFFAOYSA-N 492.935 4.143 0 40 JIAB C[C@H](Sc1nnc(CCC(=O)Nc2ccccc2Cl)n1C)c1nc2ccccc2c(=O)[nH]1 13570011 XWNABIKTZCLTEM-ZDUSSCGKSA-N 468.970 4.130 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc21 13671043 KZIVXSZJCRCKRE-UHFFFAOYSA-N 471.376 4.234 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680771 DXJKYBVOFKHWEX-OAQYLSRUSA-N 476.476 4.442 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1 13955943 FDYWYRJNJKTHIH-OAHLLOKOSA-N 491.539 4.468 0 40 JIAB CC[C@H](C)n1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O 14248748 XFEWMBSURPGXJE-HNNXBMFYSA-N 472.998 4.210 0 40 JIAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1ccccc1SC(F)F 14772461 YZBKHVWZBPBQNT-UHFFFAOYSA-N 473.501 4.233 0 40 JIAB CCN(CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1 15447663 XOTFKKIOEKFMBH-UHFFFAOYSA-N 450.558 4.246 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)c(OC)c1 15882213 IFOHJGNYJFRBQK-UHFFFAOYSA-N 468.579 4.198 0 40 JIAB COc1cc(/C=C/C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OC(F)F 16043491 NLWJBZWCYGIJTJ-PKNBQFBNSA-N 466.506 4.123 0 40 JIAB CCN(CC(=O)N(C)CC(=O)Nc1ccccc1Cl)Cc1ccc(Br)s1 16349832 TVVHFIQREGQHIH-UHFFFAOYSA-N 458.809 4.083 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)c1 16890813 RBSJHYRGNSYDHV-UHFFFAOYSA-N 468.585 4.438 0 40 JIAB Cc1cccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1 16903420 ZWTSLUISMOWNEV-WOJBJXKFSA-N 459.521 4.444 0 40 JIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 17028733 DBUXXLWNDUYMCQ-FRPAHBMMSA-N 455.551 4.230 0 40 JIAB biogenic CC(C)CCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O 17113174 PXMLGDWKUSJVRD-OAQYLSRUSA-N 493.629 4.326 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N(Cc1ccco1)Cc1cccs1 18093481 YYXFAFOTEUINOH-UHFFFAOYSA-N 462.568 4.110 0 40 JIAB NC1=Nc2nc3cc4c(cc3n2[C@@H](c2cccc(NC(=O)c3ccccc3Cl)c2)N1)OCCCO4 19357226 ZUQPTIHTPFUOHV-QFIPXVFZSA-N 488.935 4.200 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)ccc1Cl 19856141 IYHIVFINJXXSLO-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 20024964 FQVNHWWVFUWONY-HNNXBMFYSA-N 481.412 4.123 0 40 JIAB CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 20036563 HGSOIHUJVRONOI-UHFFFAOYSA-N 481.412 4.028 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1OC 22517556 DGAWKJALCFWYGL-MRXNPFEDSA-N 472.538 4.159 0 40 JIAB CCN(CC(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 22539303 ZXOULTOCHRVLQK-QGZVFWFLSA-N 453.004 4.162 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2sc3nc(CC)nn3c2O)CC1 22853518 VGARVDPVDPQFIN-KRWDZBQOSA-N 482.528 4.442 0 40 JIAB CCc1nc2sc([C@H](c3ccccc3F)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854702 MKYRERCWHBLNGM-NRFANRHFSA-N 451.571 4.105 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC 23228724 UCMHWGAHJWXQRL-UHFFFAOYSA-N 483.059 4.003 0 40 JIAB COc1ccc(OC)c(CN2CCN([C@H](C)C(=O)Nc3ccc(SC(F)F)cc3)CC2)c1 23356875 DLTVVJDZZPJPCT-MRXNPFEDSA-N 465.566 4.163 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSCc2ccc(Cl)s2)CC1 24286493 XWXLNKOJFZGSGB-UHFFFAOYSA-N 452.985 4.241 0 40 JIAB CN(CC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 25393264 CGHRBENGEVFAAB-UHFFFAOYSA-N 463.983 4.434 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4nc(Cl)ccc4Cl)CC3)cs2)cc1 32760378 GDJUWOTUZYYFQC-UHFFFAOYSA-N 463.390 4.479 0 40 JIAB Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3ccccc3C)cc(=O)n2c1 33026188 BHYNFYUUAZOFKS-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cc(C)cc(C)c4)nc23)c1 33262578 UOVSHLZQRRMLMO-UHFFFAOYSA-N 485.569 4.460 0 40 JIAB COc1ccc(/C=C2/N=C(SCC(=O)NC3CC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 33664902 JWUWWJXVHZPKRW-XDHOZWIPSA-N 473.501 4.052 0 40 JIAB O=C(C1CC1)N1CCN(CC(=O)N(Cc2ccc(F)cc2)c2nc(-c3ccccc3)cs2)CC1 35307791 GKXZFUKSTHECSI-UHFFFAOYSA-N 478.593 4.037 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc(OC)cc1 36089877 FGGPARAGXBIQIR-UQQQWYQISA-N 488.565 4.322 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)[C@H]1c1ccccc1 36356923 DDGCTJHKLUGKNW-FCHUYYIVSA-N 491.594 4.249 0 40 JIAB Cc1nn(C)c2sc(C(=O)Oc3ccc(N(C)S(=O)(=O)c4ccc(F)cc4)cc3)cc12 40032378 LNZQYJCTGBDNSF-UHFFFAOYSA-N 459.524 4.127 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)[C@H](C)Oc4ccccc4)c3)cc(=O)n2o1 41077264 IQHHOPFESWRTKW-HNNXBMFYSA-N 481.892 4.012 0 40 JIAB O=C(NCCc1ccccc1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 49006500 ZKMKRTKWOJHMGL-UHFFFAOYSA-N 453.546 4.374 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cc(C)cc5C)nc34)n2)c1 57494910 XOXRKBWNUGEVNE-UHFFFAOYSA-N 468.517 4.085 0 40 JIAB CCOC(=O)c1oc2ccc(Br)cc2c1Cn1c(S(C)(=O)=O)nc2ccccc21 62564037 FFMKWHWXCBYQAA-UHFFFAOYSA-N 477.336 4.174 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C(C)C)cc3)Oc3ccccc32)cc1 64986244 HFIFIMIMQMTERR-DEOSSOPVSA-N 466.559 4.414 0 40 JIAB CCOc1ccc2sc(NC(=O)Cn3c(-c4ccc(Cl)cc4)nc(C)c(CCO)c3=O)nc2c1 67300745 MKEISXOBQOUKHB-UHFFFAOYSA-N 498.992 4.054 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)cc1OC 67324016 CWWFBANWQJTPLK-KRWDZBQOSA-N 480.590 4.330 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4cccc(Br)c4)CN3C2=O)c(C)c1 72333642 ATEYWZDJNRNSAY-SFHVURJKSA-N 473.396 4.130 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102757336 XNAWUXHNKFQZPE-BHIFYINESA-N 450.878 4.105 0 40 JIAB COc1cc(C(=O)OCC(=O)c2ccc(Br)cc2)cc(Br)c1OC 108947671 SMBFQABDVYCZNB-UHFFFAOYSA-N 458.102 4.269 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)c1 205797937 MKVLRIPCRXQTEA-PXLXIMEGSA-N 493.585 4.061 0 40 JIAB Nc1cccc(CNC(=O)/C(=C/c2cc(Br)ccc2F)NC(=O)c2ccccc2)c1 215670867 BKOLNDRKZVJOOX-BKUYFWCQSA-N 468.326 4.258 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 222956744 UCGVXIXENWEVAB-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223330087 NCYQPOZJVBRVIV-FNVCAUGXSA-N 463.559 4.280 0 40 JIAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)s1 223503541 ZBUKKQSISMYBOX-OAHLLOKOSA-N 464.613 4.028 0 40 JIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223538548 IHGPWLXSFKWHKJ-FQEVSTJZSA-N 457.574 4.176 0 40 JIAB CN(c1cccc(C(=O)NCCOc2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1 223569059 ZNIMQEKFXJZKKV-UHFFFAOYSA-N 460.555 4.474 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223726260 BOQXAGKTCNFRKO-HXUWFJFHSA-N 497.057 4.386 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 223769431 DKOHWHCZWHGQFY-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)(C)Cc3ccccc3)cc2)cc1OC 224027963 IBRCYVQRTABNET-UHFFFAOYSA-N 482.602 4.280 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1 224511522 IOANTYLLHOIZDM-QFIPXVFZSA-N 460.983 4.221 0 40 JIAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224689538 XUHBHWAJGMVIMX-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 224852475 BILJXNGOMZLHGJ-LJQANCHMSA-N 464.587 4.389 0 40 JIAB COc1ccc(N(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 224985582 DGAXKOLPJLWDMS-UHFFFAOYSA-N 466.603 4.470 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(F)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225135683 IQAGPWXTYVGIPK-AREMUKBSSA-N 478.564 4.378 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 225208125 AXQAFIDDGQYMCG-JWQCQUIFSA-N 484.585 4.029 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 225619511 GLEVHOJNQDDXDZ-QHCPKHFHSA-N 450.966 4.413 0 40 JIAB Cc1cc(C)c(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c(C)c1 225808489 FEYQISWKCFNETH-UHFFFAOYSA-N 476.649 4.160 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc4ccccc4n3c2=O)c1 254655949 BHKHWARXNZOCER-UHFFFAOYSA-N 450.523 4.318 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 260743622 NQAGFWMERCETHF-VQTJNVASSA-N 450.988 4.078 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 260935066 ONINREASHXNLHN-QGZVFWFLSA-N 467.031 4.296 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 408556948 LCZDSZPBXJOPCM-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 408918467 KVQUCHFJCUXONI-OVCLIPMQSA-N 498.704 4.103 0 40 JIAB CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1 408998549 MAOJIRFUNGOLNR-LJQANCHMSA-N 492.366 4.285 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c1C 409028129 HOHBXLJTZIARII-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC(C)=O)c(OCC)c3)C2=O)cc1 409163351 QGCVNMSLKJHGJJ-FYJGNVAPSA-N 484.530 4.084 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O 409356749 HIOHSAGKMQFMSM-LICLKQGHSA-N 477.336 4.141 0 40 JIAB O=C1CCCCN1CCCOc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1 585280591 QGHHMZMLDIWTBK-UHFFFAOYSA-N 470.585 4.013 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccccc3F)CCO2)ccc1Cl 585286445 OZMNYDOGJULHAQ-AREMUKBSSA-N 488.987 4.480 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCO[C@H](c3cccc(Nc4ncc(C)s4)n3)C2)cc1 643550851 PJLAFKRZCNIMGK-FQEVSTJZSA-N 458.609 4.305 0 40 JIAB CCc1noc(CCC(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)n1 643559396 UXBJHSHEKGPHGB-RUZDIDTESA-N 489.016 4.210 0 40 JIAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)CCCN3CCCC3)CC2)C1=O 643561736 FLURHUIAXGFIAP-UHFFFAOYSA-N 469.670 4.125 0 40 JIAB CCN1CCCCCCN(C(=O)c2ccnc(N)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643581862 FGVNXWDKZFDMKS-VWNXMTODSA-N 464.610 4.532 0 40 JIAB CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1)OCC3 1889082705 IHAIYOGELMKVIP-PBBNMVCDSA-N 473.617 4.463 0 40 JIAB COc1ccc2c(c1)OCCN(Cc1ccc(C)nc1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985269 DJIAHZWCRSYXDT-JWQCQUIFSA-N 467.610 4.083 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=S)NCc2ccco2)c1 891514 FBKYCBINKJCICR-UHFFFAOYSA-N 489.597 4.320 0 40 JIAB CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 899014 GGGGIBZSNXCKNA-UHFFFAOYSA-N 461.975 4.312 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(CNc2cc(Cl)ccc2Cl)n1C 902505 JRNIRLIKJDVUNK-UHFFFAOYSA-N 480.377 4.251 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c(C)cc3cc(OC)ccc3n12 928488 LUNUYMZMJKPZLE-UHFFFAOYSA-N 450.520 4.107 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 950511 RBXSPDOJHYRTAH-UHFFFAOYSA-N 476.916 4.283 0 40 JIAB O=C(c1ccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1)N1CCc2ccccc2C1 960057 ZMEDSBDGWDIAIJ-UHFFFAOYSA-N 471.944 4.316 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 1328046 YQZJAAMEMNOIMU-MUUNZHRXSA-N 497.647 4.318 0 40 JIAB COc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc1OC 1357373 BJGCTQAJSQYPEA-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 2259066 CSGIXBBQAPHAOV-JKALPCAWSA-N 473.381 4.105 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 2395696 QUXMHXOLFPBNSU-DOTOQJQBSA-N 456.391 4.285 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(S(=O)(=O)c1ccc(F)c(F)c1)CC2 3405565 KMUOUFJDMAIJPW-NRFANRHFSA-N 451.516 4.380 0 40 JIAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 3419308 BWRREMANESDCQV-UHFFFAOYSA-N 467.366 4.051 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2)CC1 4109472 MLGSKDBVOLVMGC-UHFFFAOYSA-N 489.439 4.025 0 40 JIAB CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12 8455059 STPVGLDMDGOINM-QUZDLKNESA-N 490.968 4.188 0 40 JIAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(C(=O)OC)cc2)s1 8590395 UYHIGLFDZOSEGN-LJQANCHMSA-N 479.489 4.273 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 8727727 OLCDOGHVTKICMM-QFIPXVFZSA-N 488.588 4.069 0 40 JIAB COc1ccc(C(=O)Nc2cccc3ncccc23)cc1S(=O)(=O)N(C)Cc1ccccc1 8734457 JBBFJXZOJMZRHP-UHFFFAOYSA-N 461.543 4.316 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 8757381 VQYGHKLAJROGCM-HFZDXXHNSA-N 475.932 4.274 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 8861779 QONYALJVZNUIIU-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2)cc1 9236240 CCIHLQDPGVHALP-SFTDATJTSA-N 471.542 4.130 0 40 JIAB COc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)c1cccs1 9260433 VRRKIRZDLVJOGJ-IBGZPJMESA-N 455.561 4.120 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302545 GWHIXYOMVJCQEK-CYBMUJFWSA-N 479.031 4.325 0 40 JIAB CCOC(=O)N1CCN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccc(C)cc2)CC1 9327779 WKJDCFSMHIQGSH-UHFFFAOYSA-N 483.952 4.134 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1OC 9409027 AWWUDWBSHFTGFG-XMMPIXPASA-N 451.523 4.161 0 40 JIAB CSCC[C@@H](c1nc2c3c(C)c(C)n(CC(C)C)c3ncn2n1)N1C(=O)c2ccccc2C1=O 9419912 GOFKWLSMSMURKN-IBGZPJMESA-N 476.606 4.442 0 40 JIAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9424787 GWYGKQNBMRGQNM-SFHVURJKSA-N 456.391 4.205 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3ccccc3SCC(=O)NCc3ccco3)cc2)CC1 9516317 KAJHBDUIADGQJH-UHFFFAOYSA-N 478.618 4.082 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1C 9795947 LDESDAIWBJEAQZ-UHFFFAOYSA-N 461.591 4.428 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)cc1 9828529 HJHBIVWHSPIEPD-UHFFFAOYSA-N 451.957 4.177 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 10441790 BVCABIXJKOHKFP-UHFFFAOYSA-N 464.971 4.334 0 40 JIAB Cc1cc(-c2cc(C(=O)OCc3nnnn3-c3ccccc3)c3cnn(C(C)C)c3n2)c(C)o1 10956836 WMKNMPHSFCXAIH-UHFFFAOYSA-N 457.494 4.222 0 40 JIAB CC1(C)CS(=O)(=O)N(c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCCC4)cc3)c2)C1=O 11859475 IWWWBQBNTGUMLC-UHFFFAOYSA-N 475.998 4.285 0 40 JIAB COc1cccc(CNC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 12416067 MAHRGZJAQSOIPG-UHFFFAOYSA-N 478.936 4.161 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C 12491601 SOFOWFMVIXSHAP-HSZRJFAPSA-N 486.613 4.384 0 40 JIAB O=C1CCCN1c1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1 12508215 PHMUPKKVCFRGPF-UHFFFAOYSA-N 474.174 4.139 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CCC(NC(=O)Nc4ccc(F)cc4)CC3)sc2c1 12644574 PASUWUUEZXUDEO-UHFFFAOYSA-N 471.558 4.059 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 12780217 HMAFKKJKOHLYHD-UHFFFAOYSA-N 455.561 4.173 0 40 JIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 12792436 ZRCQNMIVXBPTAE-IBGZPJMESA-N 456.550 4.470 0 40 JIAB COc1ccc(-c2nc3c4ccccc4n(C[C@@H](O)COc4ccc5ccccc5c4)c(=O)n3n2)cc1 12862436 VYHVRVQPZRADGJ-JOCHJYFZSA-N 492.535 4.313 0 40 JIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1cccc(NC(=O)Nc2ccccc2)c1 13011846 HBRMCIRLZQJXJP-UHFFFAOYSA-N 450.882 4.348 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1 13029723 IQDHHCGZVZRUMI-MUUNZHRXSA-N 497.599 4.269 0 40 JIAB CC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064752 IKBVKFZUSCNXIQ-HSZRJFAPSA-N 452.603 4.064 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1 13128084 AEXLZLYTTKYQPU-UHFFFAOYSA-N 462.575 4.438 0 40 JIAB CCCCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501619 SBNPAZQDWZWQKO-UHFFFAOYSA-N 494.617 4.390 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13669515 CRERMUHTCOSTTC-IBGZPJMESA-N 480.586 4.185 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683169 JQTQHMZWNIKAQA-HXUWFJFHSA-N 464.877 4.213 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 13713631 PKXLDEMRXGGLRU-SFHVURJKSA-N 478.636 4.295 0 40 JIAB O=C(CN1C(=O)C(=O)c2cc(Br)ccc21)Nc1cc(C(F)(F)F)ccc1Cl 14137307 HHUBONDCNRVVOJ-UHFFFAOYSA-N 461.621 4.289 0 40 JIAB CS(=O)(=O)CC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cc1ccccc1 14235573 CQIVMOGLRNPVOV-QHCPKHFHSA-N 485.005 4.103 0 40 JIAB CCS(=O)(=O)N(C)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 14396416 SFYSUFNUQGOFKF-UHFFFAOYSA-N 477.630 4.020 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 14583345 SDIGNHCJNYBGQV-UHFFFAOYSA-N 464.952 4.037 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3OC)ccc21 15512360 NXTBHIOTAPGXML-UHFFFAOYSA-N 493.585 4.096 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)C(C)(C)C)[C@@H]3C2=O)sc(C)c1C 16001461 ICVOBUZHHHQLHR-BQJUDKOJSA-N 492.597 4.282 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 16031444 YZJCXRUNWHLEKM-LOSJGSFVSA-N 493.563 4.366 0 40 JIAB biogenic COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cccc(C)c3)CC2=O)c1 16903109 BWUBOTLCAFNDSL-IFMALSPDSA-N 471.557 4.314 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)cc1 16903206 FAAAWRJWDHKUJN-PZJWPPBQSA-N 457.530 4.005 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1ccccc1F 17243819 VLNZNPFYORFUHJ-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB COc1ccc([C@H](CNC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)N2CCOCC2)cc1 18228036 RWOAGMHGORMMBN-VYTWWXLVSA-N 476.708 4.187 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 19822751 PYOVWOCFWCRGIJ-UHFFFAOYSA-N 494.661 4.157 0 40 JIAB CCOc1cccc(CNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 20460540 BPBZVBUIUSIKFR-IBGZPJMESA-N 468.575 4.349 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20485086 VIXIWBBJCPRMHH-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 22534167 RRSAIQSBXFZNOI-UHFFFAOYSA-N 473.397 4.333 0 40 JIAB Cc1cc(C)c(C)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1C 22989683 DMAJKTFHGCBQJB-UHFFFAOYSA-N 479.646 4.327 0 40 JIAB COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3nc4ccccc4s3)sc2c1 22997616 DLIGBZIQCNCCSA-UHFFFAOYSA-N 468.604 4.284 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NC(c2ccccc2)c2ccccc2)cc1 23116029 KFKCEIIPIZBGGW-UHFFFAOYSA-N 464.587 4.196 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182072 RXFCMQJTXFBQNH-SBUREZEXSA-N 477.602 4.257 0 40 JIAB O=C(Nc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1)c1cccs1 24028573 OFVFVDSJHSZVKJ-UHFFFAOYSA-N 469.588 4.040 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3cc(C(F)(F)F)ccc3N3CCSC[C@H]32)C(=O)N1c1ccccc1 25185440 DICLEWSFPBYTGF-UWJYYQICSA-N 461.465 4.293 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1OC 25652612 JZOPAZAEIYCAHX-QFIPXVFZSA-N 479.602 4.362 0 40 JIAB COC(=O)CNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 27528497 KRJKSHVAHRTFRC-MRDQGFSESA-N 467.525 4.058 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1 29031666 SJWZGRWUKPQVOU-HXUWFJFHSA-N 461.349 4.075 0 40 JIAB CCOc1cc2c(cc1NC(=O)CCc1nc(-c3ccc(OC)c(OC)c3)no1)O[C@H](C)C2 29129572 LDXODHWGPHGDKU-CQSZACIVSA-N 453.495 4.047 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCN(Cc2ccc(Cl)cc2)CC1 32781188 YCYQBHHXIHPVRT-UHFFFAOYSA-N 456.970 4.245 0 40 JIAB CCOc1ccc(C(=O)c2ccccc2C(=O)NC[C@H](O)c2ccc(F)c(F)c2)cc1OCC 32914534 HLCMFYBFBIZLCB-QFIPXVFZSA-N 469.484 4.457 0 40 JIAB O=C(CCCNC(=O)c1ccsc1)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 32936591 MKIYQTDPECZVQK-OAQYLSRUSA-N 450.539 4.305 0 40 JIAB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1C 33557235 WMWXCNNOVTXXGT-VCHYOVAHSA-N 464.434 4.106 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)cc2c1 33936927 CARXPPPRFAEQTJ-UQBPGWFLSA-N 456.594 4.141 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1Cl 34869353 JSAOMUSVTWLCKB-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5c(C)cccc5C)n4ccn3n2)cc1 38486995 PJLAHSIRWXNFHD-UHFFFAOYSA-N 458.547 4.400 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)N3CCCC[C@@H]3C)c12 39556266 RAIYXTOYSWEMCD-XESZTULISA-N 452.624 4.024 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1ccc(F)cc1 39963929 LMHACCJQSMDHTJ-UHFFFAOYSA-N 455.877 4.300 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1cc(C)ccc1OC 39986054 KMGJVPJOCZHBIJ-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB O=C(c1ccccc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974795 OYLBLESYMOXXGD-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB COc1cc(CN2COc3c(cc4c5c(c(=O)oc4c3C)CCCC5)C2)cc(OC)c1OC 55393856 BHBPJEABNSWTNZ-UHFFFAOYSA-N 451.519 4.358 0 40 JIAB biogenic COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccccc3Cl)n2)cc1OC 57487216 YVYGSCOAUDPYBW-UHFFFAOYSA-N 452.898 4.192 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1 64987166 LSTPERQJLZFCRS-UHFFFAOYSA-N 452.536 4.181 0 40 JIAB Cc1cc(C)n(-c2ccc(CNC(=O)c3nn(-c4ccccc4)c(C)cc3=O)c(C(F)(F)F)c2)n1 68774693 NUSZOYITZDLZBA-UHFFFAOYSA-N 481.478 4.292 0 40 JIAB O=C(NC[C@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)C1)Nc1cccc(F)c1 69979199 ZWCSTSONTGEUMJ-QGZVFWFLSA-N 479.531 4.313 0 40 JIAB Cc1oc(C(=O)Nc2ccnn2Cc2cccc3ccccc23)cc1S(=O)(=O)N1CCCC1 72236000 FUZLJULTIRYRCG-UHFFFAOYSA-N 464.547 4.023 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cc3cccc4c3n(c2=O)CC4)S1 96116945 WOFHKDCQIHBCFI-UZLBHIALSA-N 450.564 4.064 0 40 JIAB CCCc1cc(=O)oc2c3c(cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)c12)OC(C)(C)CC3 100784637 UCGGBFYNJMDOGD-CALCHBBNSA-N 485.577 4.235 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(OC)ccc21 100821076 LELNUHHNKRFBCW-OQTLSSFXSA-N 473.620 4.036 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 101164902 VEFJZRIXSFUICE-FQEVSTJZSA-N 451.596 4.290 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCCN1CCOCC1 223175503 NLXGNMANLDSNGV-RPWUZVMVSA-N 482.053 4.221 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 223202580 FDCKTFCYLYLJNE-SJORKVTESA-N 477.399 4.169 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223440846 OIRXDZVGDIBWOH-NRFANRHFSA-N 458.574 4.498 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1I 223524158 OFBZAWWNCXJJCC-RTBURBONSA-N 489.386 4.199 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223574221 SSZPQKSSQUKIDP-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 224404824 KCAAJSMTBAVQLS-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 224574480 BLYRQMIIPNBSIV-HHHXNRCGSA-N 490.600 4.249 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)(C)C 225469176 ODNZAFPPXHACCN-MRXNPFEDSA-N 461.400 4.289 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)Nc4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257268077 MKCAXIORGKDASN-RSPLEMODSA-N 464.562 4.271 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2cncs2)CC[C@@H]1Oc1cccc(Br)c1)N1CCCCC1 257326198 WWFQAHQJBONXBI-LPHOPBHVSA-N 492.439 4.218 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1 257329002 XHYVWUVKHOISTF-RPWUZVMVSA-N 474.561 4.143 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 408529539 IJVUABJAZSOSTR-UHFFFAOYSA-N 472.950 4.118 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccc(Cl)cc2)cc1OC 408564261 UJWZPQUNOAHAON-UHFFFAOYSA-N 468.937 4.347 0 40 JIAB CCCc1nc(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)O)n[nH]1 408632837 UBMCYKYUCNOBHF-JAIQZWGSSA-N 469.519 4.291 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 408667746 KIYHIZYYWZKRPA-UHFFFAOYSA-N 477.888 4.321 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408669738 RWKATAXLDBDUOP-QRQLOZEOSA-N 478.932 4.063 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCOCC4)cc3c2)cc1Cl 408713416 XUTYERJVEDMEII-UHFFFAOYSA-N 480.995 4.227 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@H]1c1ccccc1 408850999 UCGQRJKSPLLHRS-GJFKPFFXSA-N 490.625 4.239 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1OC 409059415 NBSXUFANZZXIIR-AGCKMMHDSA-O 499.374 4.027 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)C(C)C)cc1 409152502 FLZYAMUIBCZMHK-NRFANRHFSA-N 451.596 4.290 0 40 JIAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1 409220492 APWVUWMFYCEFBI-UHFFFAOYSA-N 452.576 4.307 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409244637 GQNMKDCATZFAPL-LICLKQGHSA-N 493.741 4.137 0 40 JIAB Cn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 409357997 SNNZQWDTNSVWIN-UHFFFAOYSA-N 487.645 4.470 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)N1CCCC1 409359622 NDMDPGQADUUBEA-QJOMJCCJSA-N 480.586 4.366 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1Cl 409393381 VXOUVKYWIXRTJA-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB CC[C@H](C)NC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889006664 ABYQXCBJIAVADI-ISTRDORESA-N 463.703 4.279 0 40 JIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 675511 WILNUVKFFOINFS-UHFFFAOYSA-N 459.637 4.286 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc12 910087 GNAFNXBJOILDMW-GYCJOSAFSA-N 460.557 4.140 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 918421 VKASQIBAOCFGIT-UHFFFAOYSA-N 490.581 4.173 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cc(C)on3)n2)cc1OC 919987 DDSAPUCNAANPSY-UHFFFAOYSA-N 454.430 4.207 0 40 JIAB O=C(NCc1ccccc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335897 PHVMLQCDWVWPBT-UHFFFAOYSA-N 461.543 4.273 0 40 JIAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)nc(N)c23)CO1 1789191 MJOBFDHTRWLLJL-JOCHJYFZSA-N 456.593 4.448 0 40 JIAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)ccc12 2092027 JMWAZPNUMIIFAI-MWTRTKDXSA-N 471.575 4.271 0 40 JIAB biogenic COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(OC)cc3)C2=O)cc1 2095174 DRKWHOMZRHSFNY-WNJJXGMVSA-N 495.579 4.113 0 40 JIAB biogenic COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4c5ccc(C)cc5C(C)=C[C@H]4[C@@H]3C2=O)cc1 2406233 CJMQYTKMFGVVKA-ZJZGAYNASA-N 458.558 4.399 0 40 JIAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 3533689 OVOQZJMCUFRXAR-UHFFFAOYSA-N 466.563 4.113 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)cc1 8584347 VMXUXGZPTYFWAS-UHFFFAOYSA-N 466.544 4.267 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1 8927365 NEBIFGYELWJETE-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O 8988242 ZJIUQULDFRVTIZ-XMMPIXPASA-N 489.494 4.389 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c2c2cc(C)ccc2n3C)c(C)c1 9153673 RIAIBAONDXNOTK-UHFFFAOYSA-N 480.568 4.267 0 40 JIAB Cc1nnc2n1N[C@H](c1ccccc1)[C@@H](C(=O)Nc1ccc(Br)cc1Cl)S2 9237939 RNAGZECJLZITRR-CVEARBPZSA-N 464.776 4.400 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3OC)scc12 9381487 IKDQCZPTZNKERA-UHFFFAOYSA-N 497.504 4.033 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)CCc3ccccc3)scc12 9381714 XGQDVLNBHWCJGE-UHFFFAOYSA-N 477.542 4.204 0 40 JIAB C[C@@H]1CCN(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c2ccccc2S1 9462764 XZXGLWWGJNZYLF-LJQANCHMSA-N 471.582 4.400 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(Cc4csc(C)n4)o3)[C@H](c3ccco3)C2)cc1 9498364 NMDZQEAAKWMYGN-IBGZPJMESA-N 495.586 4.497 0 40 JIAB Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCCN1c1ccc(Oc2ccccc2)cc1 9519020 WVPWBEUWNGWPNQ-UHFFFAOYSA-N 497.530 4.418 0 40 JIAB CC(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519089 RCYIVYGRSKJTCC-SFHVURJKSA-N 459.550 4.133 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)n1 9605041 ULGGBJWZAPWFTC-UHFFFAOYSA-N 459.510 4.132 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)cc1C 9640237 GOINRWUEBIKINN-NRFANRHFSA-N 453.568 4.478 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)Nc1cccc(F)c1 9750465 HWARBCUJSGQFLO-INIZCTEOSA-N 453.495 4.192 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)cc1 9752098 CSINSIFHVNLVEH-UHFFFAOYSA-N 495.601 4.375 0 40 JIAB Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCCC2=CCCCC2)c1 9766263 BDLCWRIMCZTUEB-RUZDIDTESA-N 465.619 4.373 0 40 JIAB Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 9780919 HNMCUUSYVFCOOR-UHFFFAOYSA-N 471.586 4.067 0 40 JIAB Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c(C)n1Cc1ccco1 9847295 JWDANACDMDLBRU-UHFFFAOYSA-N 495.580 4.278 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCCSCc1ccccc1)S(C)(=O)=O 10329182 LPBZPOGIGVARCD-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 11914692 CEKQNUZAHDCXKK-UHFFFAOYSA-N 476.558 4.322 0 40 JIAB O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1 12376735 JTBJLUVTYIEAFB-UHFFFAOYSA-N 479.646 4.214 0 40 JIAB Cc1cccc(C)c1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NCc1ccco1)c1ccccc1 12487159 WOIQGJGLHZNQNX-SANMLTNESA-N 485.540 4.310 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 12533252 YTDXLERJYMNYFI-UHFFFAOYSA-N 493.695 4.416 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)cc1 12630699 DDAKTRQJHWOSMF-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB COC(=O)CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 12774148 IUILRSXGLFTTQG-CYBMUJFWSA-N 475.364 4.086 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NC[C@H](CC(C)C)N4CCOCC4)cc3)ccc12 12864245 JGYRTGSFNGBXCX-QHCPKHFHSA-N 478.589 4.157 0 40 JIAB CC(C)CC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083629 WGMNKYCMXFUESZ-ZDUSSCGKSA-N 463.369 4.034 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494799 IWJLDTQCCHBPES-AZGAKELHSA-N 486.620 4.464 0 40 JIAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1C 13501880 ZWMGZKAAGPDIQE-XMMPIXPASA-N 494.617 4.016 0 40 JIAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 13506464 OOTTYMQABQYQRX-XMMPIXPASA-N 476.602 4.096 0 40 JIAB O=C(NCc1ccccc1Cl)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13549212 TYXZEQUEBBIRCG-OAQYLSRUSA-N 462.937 4.385 0 40 JIAB Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)CCn3nnc4ccccc4c3=O)ccc12 13719337 YJEQJYPFPNGUJM-UHFFFAOYSA-N 452.470 4.106 0 40 JIAB biogenic COc1ccccc1CNc1nc(-c2cccnc2)nn1S(=O)(=O)c1ccc2ccccc2c1 13838988 UCRCHBGZCOFXQK-UHFFFAOYSA-N 471.542 4.351 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)CC1 14153500 CKGNNINPLUJBPT-UHFFFAOYSA-N 478.998 4.173 0 40 JIAB CCOc1ccc2nc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)sc2c1 14270056 HIKAUTIDZHQYSK-UHFFFAOYSA-N 459.446 4.387 0 40 JIAB COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCCN23)c1 14944320 MFNIPGOPRSBYLE-NHICWYPXSA-N 496.563 4.134 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1OC 15049568 OXJQYWRVBGTBGS-MFOYZWKCSA-N 466.437 4.398 0 40 JIAB O=C(CN1C(=O)c2cccc3cccc(c23)C1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 15441676 TWQLCYQPYVLSDE-UHFFFAOYSA-N 489.575 4.370 0 40 JIAB COc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)cc(OC)c1 15783490 KLERHBXCEGVNEJ-HSZRJFAPSA-N 486.553 4.407 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)ccn3n2)cc1 16842684 IPOATUSFFUWMFV-UHFFFAOYSA-N 492.333 4.423 0 40 JIAB CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 16963666 KLJSEQJTFVVGQX-QFIPXVFZSA-N 461.008 4.196 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 19424155 WBCYBZVHFKOJTB-UHFFFAOYSA-N 458.609 4.500 0 40 JIAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(NC(C)=O)cc3)n3c2nc2ccccc23)cc1 19817724 LQDMWPUSZDWLMU-DEOSSOPVSA-N 483.528 4.120 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1Cl 20006259 QTCCDBULEQLMIP-LJQANCHMSA-N 480.920 4.155 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 20018779 ZEKCOPNVUKUWMH-QGZVFWFLSA-N 462.637 4.276 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nn(-c3ccccc3)c(=S)s2)cc1 21231138 MCKJQSKNUFCBBP-AWEZNQCLSA-N 494.689 4.469 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231936 XVAZMLRVMNLODG-HXUWFJFHSA-N 482.602 4.226 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2cc(F)ccc2F)cc1 22232900 WUQIWLXZNDCKFN-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233606 BFVMQSDALBGDBG-UHFFFAOYSA-N 472.538 4.208 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22274688 OUTRAXZVPAGTCX-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(OC)cc1 22509619 QKQLXGSGPRTLHM-JOCHJYFZSA-N 465.015 4.158 0 40 JIAB Cc1nc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)ccc1I 22576514 XTLAWEBVYMVMJT-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB CC(C)c1cc(C(=O)OCC(=O)N(c2ccccc2)[C@H]2C=CS(=O)(=O)C2)c(O)c(C(C)C)c1 22685019 WQSBXOBWMLEMQL-FQEVSTJZSA-N 471.575 4.140 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1)Nc1ccccc1C(F)(F)F 22932354 GCBGCMZEVWJWBK-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB O=C(N[C@H]1CCC[C@H](C(F)(F)F)C1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 23387529 NHDOMRRFTCTDKM-GJZGRUSLSA-N 470.469 4.067 0 40 JIAB COc1ccc(CN(C)CCc2nc(N)c3c4c(sc3n2)C[C@@H](C)CC4)c(OC)c1OC 24574424 RPFJLILLBVFFLU-AWEZNQCLSA-N 456.612 4.099 0 40 JIAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCc2ccccc2C1 28806807 LUQPMMPGGBEUTF-LJQANCHMSA-N 452.514 4.065 0 40 JIAB COc1ccc(C(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 31131631 CYMNJRAIHKGGMG-UHFFFAOYSA-N 466.541 4.146 0 40 JIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1 32127759 VEWSYNRFCJZDFA-UHFFFAOYSA-N 456.593 4.047 0 40 JIAB O=C1[C@H](c2ccccc2)N(Cc2ccccc2)C(=O)N1CN1CCN(C/C=C/c2ccccc2)CC1 32823930 WPSFZRLLSQUEIJ-FCPABOFRSA-N 480.612 4.481 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NC3CCN(C(=O)C4CC4)CC3)cc12 32908366 DHFCRDSWFOERDK-UHFFFAOYSA-N 456.999 4.239 0 40 JIAB CCOC(=O)c1cccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)c1 33293202 STUPHNBELMWDLU-UHFFFAOYSA-N 478.892 4.034 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 36370315 GZNGDMJKPPWYSD-CJFMBICVSA-N 485.675 4.295 0 40 JIAB COCc1nn2c(ncc3c(=O)n(CCc4ccccc4OC)ccc32)c1-c1ccc(F)cc1 40397100 CGVXJQVQZOHSMS-UHFFFAOYSA-N 458.493 4.248 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1 41156848 HMLWRVAUUCPSAK-HXUWFJFHSA-N 469.010 4.208 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 44900954 ZUVYDJPPRJVICV-RUZDIDTESA-N 472.651 4.449 0 40 JIAB COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)c1 48374427 PGNCTMAGXOKWHW-MDWZMJQESA-N 473.591 4.367 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(Br)cc4)c3)nn12 57316274 DMIRAMAUEYBGGZ-UHFFFAOYSA-N 487.408 4.305 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c(Cl)c1 57472911 LMVBLRMCVIERAX-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)N[C@@H]1CCc2ccccc21 57487582 YEFNBCLGXDDQPV-QGZVFWFLSA-N 451.548 4.482 0 40 JIAB C[C@@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 58160761 OETUQBCZXHXQLC-OAQYLSRUSA-N 472.589 4.219 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2c(F)cccc2F)c1=O 64791332 UKIWRTNNLOEYSA-UHFFFAOYSA-N 476.483 4.175 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)cc1 64985695 ZBOVTETYGJHUOW-QFIPXVFZSA-N 472.950 4.334 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(C)c3C)Oc3cc(C)ccc32)cc1 64986391 PTZAGVOPZUGXQD-XMMPIXPASA-N 466.559 4.215 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccccc1Br 67218117 OJCYALXXMOARSH-UHFFFAOYSA-N 490.766 4.269 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O 67218644 HTNYYQNYOTUUQN-UHFFFAOYSA-N 477.439 4.319 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C(F)(F)F)cc5)nc34)n2)c1 67218880 NLGZROYTGAQYBF-UHFFFAOYSA-N 494.433 4.179 0 40 JIAB COc1cc([C@H](CC(=O)NCc2ccco2)c2c[nH]c3cccc(OC)c23)cc2c1OCCO2 85879908 MJEXGPGNOOMBRR-SFHVURJKSA-N 462.502 4.388 0 40 JIAB biogenic O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 95541003 IOBUWORPVVJDSS-UHFFFAOYSA-N 483.494 4.113 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1cccc(Cl)c1 139345355 RBBZMTPDFYJWNU-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2cccc(C)c2)cc1 198103422 IZLNWYKQEQNIPZ-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 222764581 VIRSDWXMVHIABI-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 223455893 GHZITMBOURHGJB-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1 223611317 HMDJFJBWMIYPHD-UHFFFAOYSA-N 462.622 4.257 0 40 JIAB Cc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCC2)c1 223806726 BZYGOUCHZLLTPK-FQEVSTJZSA-N 450.579 4.175 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1 223826803 JELYXXCMECIJSK-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 224363137 RFKPSMYPGDPTEX-UHFFFAOYSA-N 493.069 4.375 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1ccccc1OC 224582741 PEMFCXOVNKVHMN-UHFFFAOYSA-N 493.512 4.498 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224782660 CUACBVGTUYURIL-UHFFFAOYSA-N 452.576 4.097 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 224928646 VEKYMBPMESBKFS-UHFFFAOYSA-N 473.422 4.297 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccccc2C)cc1 225025865 MUUGKROMZPYBQX-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)s1 225236890 IKEFMBXAKAIHAD-UHFFFAOYSA-N 466.585 4.012 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225247169 UDOGQFLFOXKFRC-JOCHJYFZSA-N 483.996 4.050 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225450773 MQBJHYVXXBKWNN-VXKWHMMOSA-N 483.663 4.495 0 40 JIAB CCOC[C@]1(C(N)=S)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242390324 AKSJEHZABHLSAA-SCTDSRPQSA-N 488.856 4.351 0 40 JIAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(Cc4ccccc4OCC(=O)O)[C@H]3C[C@@H]21 257208487 BMJNGSRGCKYTNF-VCWGXOKSSA-N 453.535 4.137 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3cccc(F)c3)CC(=O)O)CC[C@@H]2O)c1 257213551 CIBDQGDKNUYOEC-YNJKOYDBSA-N 486.584 4.100 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1ccc(F)cc1 257277632 NYUOAZIXZURWJM-OZXSUGGESA-N 492.595 4.216 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1C 408547276 YDMFPAQIYBICNU-UHFFFAOYSA-N 465.575 4.495 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(F)cccc3F)CC2)cc1Cl 408597465 WQETWJDINHQZMS-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc(C)cc1 408611689 QSEFXAWGOZMZPB-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)CCc2ccccc2)cc1C 408612539 SERDCJGGCBGMAZ-HSZRJFAPSA-N 494.657 4.375 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)c1ccc(C)c(C)c1 408612552 SLRINGAMSDRDNV-UHFFFAOYSA-N 495.601 4.413 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408642991 QHWGJNOKFYTTCM-MAODMQOUSA-N 480.948 4.287 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 408670591 IOZOOBHKHDHWME-RVGFXMDRSA-N 489.953 4.336 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408703287 QTXXHQMEUGACAK-UHFFFAOYSA-N 478.014 4.153 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408845445 NCCQTWQCQLXVIR-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc2ccccc12 409057569 HKVGDKPHKALCBN-UHFFFAOYSA-N 459.575 4.420 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409101184 WEROVNPAKJAJFS-SKCQWOFPSA-N 471.941 4.366 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 409117052 PZKXVBDVPXQQRN-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)cc1C 409354414 FBLAFBADQBWINS-UHFFFAOYSA-N 488.411 4.106 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)NC3CCCCCCC3)[C@@H]21 604419348 WMMJBHOQYIZTTD-RUZDIDTESA-N 477.561 4.048 0 40 JIAB CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)NCc4ccc(F)cc4)n3)cc2)cc1 1357970 NILYVGAEUSVIHH-UHFFFAOYSA-N 486.551 4.345 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)c1OC 1380146 VJZJOADQILEHNP-DEOSSOPVSA-N 492.528 4.472 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)c(Br)c1 2263882 FQYDBALVICODRT-UHFFFAOYSA-N 452.399 4.414 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 2446170 OZSGSWFXERWLLT-RJESQKRESA-N 471.944 4.233 0 40 JIAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N2CCCCC2)nc2ccccc2c1=O 2620002 FMPRGFOQUVTODY-UHFFFAOYSA-N 457.983 4.461 0 40 JIAB CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1 2653135 DPTGPHOOXCNWLZ-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c(C)c1 2691483 FCRCQAWZGDTAKZ-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1 2723422 NHYJSKJPUUTARH-CQSZACIVSA-N 460.943 4.063 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1 2729820 HUXKZPLVCPCZAU-UHFFFAOYSA-N 453.486 4.450 0 40 JIAB COc1ccc(C(=O)COC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3259603 KEOITXMEJMSFGI-UHFFFAOYSA-N 481.570 4.324 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3292339 NIXYQYKDYNYNCC-UHFFFAOYSA-N 455.543 4.327 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)sc2c1CCC2 3311774 BOLGTIGDZFLQFJ-UHFFFAOYSA-N 471.604 4.011 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc5c(c34)CCC5)c2C(N)=O)C1 3312548 OSVBUILEAZODPP-SNVBAGLBSA-N 458.634 4.196 0 40 JIAB CCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)c1ccccc1 3358697 JAWANZPZPJJIIV-UHFFFAOYSA-N 473.554 4.288 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2cccnc2)c(C)c1 3376080 YPSRHAITEHMQGI-UHFFFAOYSA-N 471.542 4.252 0 40 JIAB Cc1sc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)nc1-c1ccccc1 3425943 DHUDBIYBECFGGR-UHFFFAOYSA-N 470.620 4.221 0 40 JIAB COCCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nc2cc(Cl)ccc2c1=O 3442940 WJWSMIHXLGXEHX-LBPRGKRZSA-N 477.011 4.464 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2sccc23)cc1 8589284 NGDKXOZRHFVDGL-UHFFFAOYSA-N 453.524 4.231 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cccc(Cl)c1 8707962 JZNHJOSJZFGINQ-CQSZACIVSA-N 475.954 4.005 0 40 JIAB CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791691 PEMBDPCYQVOASM-PCWBSFAKSA-N 486.616 4.085 0 40 JIAB biogenic Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c(C)n1Cc1ccc2c(c1)OCO2 8824304 GMTXSMBZUZDZBB-UHFFFAOYSA-N 465.477 4.410 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1F 8965014 PPQYCPWKRUJQPR-ACEGTKJHSA-N 491.371 4.244 0 40 JIAB Cc1cccc(-c2nnc([C@@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)c1 9051750 KEEDIPTTZGYRKO-GOSISDBHSA-N 462.579 4.375 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H](c2nc3ccccc3s2)C1 9364140 UQMSZODXRLAZLX-IRXDYDNUSA-N 475.661 4.165 0 40 JIAB Cc1[nH]c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1Cc1ccccc1 9462872 NKHVFVJEXAWZFO-GOSISDBHSA-N 484.647 4.213 0 40 JIAB C[C@@H](NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccccn1 9464654 RHDAIXKEJSCBMP-OAHLLOKOSA-N 463.481 4.321 0 40 JIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9470983 QPTCFOAQDJRIPP-UHFFFAOYSA-N 497.568 4.054 0 40 JIAB Cc1ccc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)cc1NC(=O)c1ccco1 9520637 LROMMYZSZYHARY-UHFFFAOYSA-N 453.882 4.193 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9664448 CQHZKWOWOMJFAP-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1oc2ccccc2c1COc1ccccc1 9664663 NBVFPDKOYJESEL-UHFFFAOYSA-N 492.553 4.285 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)c3cccc(Cl)c3)nnc12 9669455 OFIGRVANCOJNRJ-HNNXBMFYSA-N 469.998 4.467 0 40 JIAB Cc1ccc(C)c(-c2nn([C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c1 9671562 QPYOUZNRFCQOAQ-SFHVURJKSA-N 455.514 4.286 0 40 JIAB CCOc1ccc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9742240 LSZMXOIWUDLOSF-HXUWFJFHSA-N 486.036 4.294 0 40 JIAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2c1 9832395 MCRLBRCGUZHFPP-HZPDHXFCSA-N 473.620 4.470 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCC2)cc1 9934052 FSXGFMIWWPRFSM-NRFANRHFSA-N 467.497 4.111 0 40 JIAB C[C@H](NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1 9947284 YSTIXHLXWORTDO-KRWDZBQOSA-N 487.560 4.201 0 40 JIAB CCOc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc(OCC)c1OCC 10004082 PAZUHIZTXBSKGL-UHFFFAOYSA-N 483.609 4.440 0 40 JIAB CCN(C(=O)[C@@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@H]1CCS(=O)(=O)C1 10087473 PNRPWTGOEIIQTA-QUCCMNQESA-N 499.658 4.064 0 40 JIAB CCN(CC)CCN(C(=O)[C@H]1COc2ccccc2O1)c1nc2c(OC)ccc(C)c2s1 12140905 GPCJBOIUGPIGSU-HXUWFJFHSA-N 455.580 4.128 0 40 JIAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)N1CCN(c2cccc(Cl)c2)CC1 12324936 CJTSQYQSSWDQLJ-UHFFFAOYSA-N 480.012 4.018 0 40 JIAB Cc1cccc(OS(=O)(=O)NC(=O)Nc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)c1 12462864 OOPGQUPJUNFGKF-UHFFFAOYSA-N 470.404 4.055 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C(C)C)no2)nnc1N1CCCCC1 12516326 HKZBVSBZRHFKCM-UHFFFAOYSA-N 456.572 4.108 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)c3ccc4c(c3)CC(=O)N4)n2-c2ccccc2)cc1 12534824 CPURXTFKSHLVEA-UHFFFAOYSA-N 486.553 4.325 0 40 JIAB CCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1 12627419 SFPHKDLCCMTPQS-OAQYLSRUSA-N 483.659 4.284 0 40 JIAB C[C@@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N(C)C1CCCCC1 12631742 XPSGWIDBMKIBBR-GOSISDBHSA-N 475.618 4.364 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc23)c1 12631942 KYQZBFPJNQVJSW-SFHVURJKSA-N 493.633 4.465 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2)cc1 12691159 RQIUVPCPXLGYNU-HXUWFJFHSA-N 483.659 4.412 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCC(C(=O)N4CCOCC4)CC3)c3ccccc3n2)c(C)c1 12779919 DSCQNOFMBOUNNS-UHFFFAOYSA-N 457.574 4.230 0 40 JIAB Cc1cc(C)cc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 12786864 LRXPLLXDDLATBS-UHFFFAOYSA-N 472.589 4.321 0 40 JIAB CN(C)[C@@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 12790124 ZWPNCBPDCYPIHS-SVBPBHIXSA-N 484.600 4.425 0 40 JIAB CCc1ccc(-n2c(SCC(=O)NCCOc3ccccc3OC)nc3ccccc3c2=O)cc1 12883517 QJRXRGBYOPEPNX-UHFFFAOYSA-N 489.597 4.244 0 40 JIAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 13112980 CCFPSFRTASDLEJ-UHFFFAOYSA-N 490.581 4.300 0 40 JIAB COc1cc(C(=O)OCc2nc(-c3cccc(Br)c3)no2)ccc1OC(F)F 13158190 XNPFOGWTGJEDQK-UHFFFAOYSA-N 455.211 4.466 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4cccs4)n12)CC[C@@H](C)C3 13499853 XIGMBNGUQMLXHQ-GFCCVEGCSA-N 457.650 4.496 0 40 JIAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502461 SDNWOQRFDQZRQK-AREMUKBSSA-N 471.561 4.162 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 13510991 JULYUQMAITWJJG-QAPCUYQASA-N 456.391 4.285 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)CC2)cc1 13513506 VEESCUNPHZKBLM-SFHVURJKSA-N 494.661 4.102 0 40 JIAB Clc1ccc(Nc2nc(NCCN3CCOCC3)nc(Nc3ccc(Cl)cc3)n2)cc1 13601766 MBHZGLCJWURYFK-UHFFFAOYSA-N 460.369 4.410 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 13649821 YDVJQKROGLVQCX-UHFFFAOYSA-N 452.576 4.302 0 40 JIAB O=c1c(-c2ccccc2)coc2cc(OS(=O)(=O)c3ccc4c(c3)OCCCO4)ccc12 14099856 QIHGMHHRTQZFQN-UHFFFAOYSA-N 450.468 4.389 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 14153287 LBZIKNLYFNLMRN-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1ccccc1C(=O)NC1CCCC1 14171138 GVYIQNUUZNDPAJ-UHFFFAOYSA-N 459.594 4.232 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)cc(Cl)c2I)on1 14566292 CMBPFRPBBLUXMF-SSDOTTSWSA-N 469.062 4.078 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1 14827961 BKHNWWMCFWEJSJ-ZHACJKMWSA-N 452.960 4.040 0 40 JIAB Cc1ccc2oc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 15831195 NYBYTPJCYJOSKD-FQEVSTJZSA-N 467.587 4.228 0 40 JIAB O=Cc1cc(Br)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1 16429156 XJETZTXQZVIFMZ-UHFFFAOYSA-N 454.523 4.445 0 40 JIAB COc1ccc(/C=C/c2nc3s/c(=C\c4c(Cl)cccc4Cl)c(=O)n3n2)cc1OC 16742087 YKTGYMZVCUWFQA-YNOOQSKBSA-N 460.342 4.193 0 40 JIAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)cc5)no4)ccn3n2)cc1 16842317 BODZLQOGEHHZSC-UHFFFAOYSA-N 471.517 4.449 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2OC)cc1C 20008957 CHHMULRHCJONIU-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1F 20012303 SSMGHVHYMSWNES-UHFFFAOYSA-N 452.429 4.073 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccccc1C 20049155 VVOAUZBLPNJRKV-VWLOTQADSA-N 464.587 4.308 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1C 20109176 FKLHGIHCIDFXGH-UHFFFAOYSA-N 466.557 4.040 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20461203 HEFZTXMXBHZOJJ-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O 20466202 QHHRVSPIYNPWCT-WVGCIGGVSA-N 458.643 4.121 0 40 JIAB biogenic,in-vitro CC(C)NC(=O)NCc1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 21529642 PYPUHQOZMZDJSD-UHFFFAOYSA-N 463.607 4.161 0 40 JIAB C[C@H](OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)c1c[nH]c2ccccc12 21724138 LFTHMFZPWJQNBQ-NSHDSACASA-N 481.357 4.344 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)o2)cc1 22226689 USZOYVRAPZZHAA-FQEVSTJZSA-N 479.650 4.408 0 40 JIAB CN(Cc1ccccc1)C(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1 22232256 VJXNUVDTJVGZST-UHFFFAOYSA-N 472.994 4.344 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 22256965 BIWGDMVQROXSPL-SFHVURJKSA-N 474.648 4.404 0 40 JIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 22528047 VITBFUKHQXNEBS-HXUWFJFHSA-N 474.970 4.344 0 40 JIAB S=c1[nH]c(-c2ccccc2)nn1CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 23271060 NJFVAFPRGWNUMC-UHFFFAOYSA-N 467.986 4.086 0 40 JIAB O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCCC3)cc2N1 24262588 KDTFJWKCXXHEKJ-UHFFFAOYSA-N 469.485 4.218 0 40 JIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC[C@@H]1COc2ccccc2O1 24858217 ABZWOYPWXJYLNW-NQIIRXRSSA-N 450.922 4.157 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccs3)N(C)C)c2)c1 27677692 TVWCKPUXLFESAD-OAQYLSRUSA-N 457.621 4.198 0 40 JIAB Cc1ccc(C(=O)N2CCC(CCc3ccc(O)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 32872025 OOIHXBSIRXNNKO-UHFFFAOYSA-N 470.635 4.360 0 40 JIAB COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc1OC 33068253 RJOIVPOTJHJSSQ-UHFFFAOYSA-N 465.893 4.196 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)Cc2ccccc2)cc1Cl 34838254 LOQQTHNPLQKZDV-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4cc(F)ccc4C)nc23)cc1 35424794 HFSRNZHILBXZOJ-UHFFFAOYSA-N 457.465 4.231 0 40 JIAB CS(=O)(=O)Cc1ccc(C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1 36773824 JKTMEBMMSIHJLF-VMPITWQZSA-N 463.555 4.363 0 40 JIAB O=C(Cn1cnc2c(nnn2Cc2cccc(C(F)(F)F)c2)c1=O)Nc1ccc(Cl)c(Cl)c1 40477174 SZEVXPYLWZLFEM-UHFFFAOYSA-N 497.264 4.001 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 48263537 IGUOVVRJFNIWQV-FXKZTYDZSA-N 463.666 4.496 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccccc4)c3)cc2)c(OC)c1 49422245 ZBGDXXHETRGYNK-UHFFFAOYSA-N 456.502 4.453 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2c(F)cccc2F)c1=O 64791396 XMTZJMMYADYBSL-UHFFFAOYSA-N 480.446 4.006 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1cc(Cl)cc(Cl)c1 67694767 UCAPJCWEHRCABE-UHFFFAOYSA-N 478.332 4.358 0 40 JIAB COc1cccc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1OC(F)F 97997383 WBTAYSDWGCJWML-NJESZQPCSA-N 474.485 4.163 0 40 JIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCOCC2)c(NC(=O)c2ccccc2)c1 98086952 BLVFHODCXHDDKH-UHFFFAOYSA-N 474.586 4.211 0 40 JIAB COc1cc(OC)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 100787229 IZXKWEZKZBABGE-COEVBHLOSA-N 492.616 4.083 0 40 JIAB biogenic COc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 101255430 XQUMBCROPUIPGX-LRRHUSLNSA-N 473.957 4.428 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C)cc3)C2=O)cc1 102862085 RTCSXXQUPAKSCE-KMDXXIMOSA-N 456.498 4.223 0 40 JIAB Cc1ccc(N(CCC(=O)/N=c2/sc3ccccc3n2C)S(=O)(=O)c2ccccc2)cc1 104991888 FNYIVRFJIBPQDM-OCOZRVBESA-N 465.600 4.261 0 40 JIAB O=C(Nc1nnc(SCc2cccs2)s1)[C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1 109052727 JDTFQVVIKGMTAQ-SNVBAGLBSA-N 452.533 4.162 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 138563321 IKNYGPSVVAXHNB-UHFFFAOYSA-N 467.543 4.441 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Cl)cc1Cl 138768000 ADENEBKDUTYFTQ-UHFFFAOYSA-N 466.342 4.492 0 40 JIAB CCc1cccc(CC)c1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 222640951 BZHONXQMSYMJQY-UHFFFAOYSA-N 450.973 4.369 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 222680796 RYPPGEDFPKRVQB-MRXNPFEDSA-N 469.003 4.089 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 222987179 FXIXFVFVRBEKPT-UUOWRZLLSA-N 458.624 4.386 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc2c(c1)CCCC2 223143802 ITRGSIIYDKOGFB-QPPBQGQZSA-N 458.599 4.373 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccccc3OC)cc2)cc1OC 223195460 MKJNJSFIRKYHTM-KRWDZBQOSA-N 484.574 4.029 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 223223331 RUTGWCKPGBYELV-QYBDOPJKSA-N 492.597 4.018 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1 223252925 SOXSDVILHJQKMG-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N(Cc2ccc(OC)cc2)C(C)=O)cc1 223259624 ZYMNIVUJZQWTAD-HHHXNRCGSA-N 460.574 4.023 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223801814 MPEMPXDTHFFGGQ-QGZVFWFLSA-N 463.965 4.397 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)s2)cc1 224661842 BBIZPOSKBMBNFV-NRFANRHFSA-N 478.599 4.475 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224703739 PPSTXELNNWXJPO-QGZVFWFLSA-N 489.410 4.313 0 40 JIAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 224721360 DCUNOJLKKSCHLJ-LJQANCHMSA-N 482.602 4.204 0 40 JIAB COC(=O)c1cc(NC(=O)CCc2ncc(-c3ccc(Br)cc3)o2)cc(C(=O)OC)c1 224881657 UBWQPXKLDBPEEG-UHFFFAOYSA-N 487.306 4.249 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C 225263009 HWIFUYWXJLWPLS-CLJLJLNGSA-N 498.612 4.338 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c2ccccc2O1 225654606 GUDNXSLLBFYILC-OAQYLSRUSA-N 474.623 4.077 0 40 JIAB COc1cccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225749072 LQEIUXIHSZTDJX-UHFFFAOYSA-N 468.600 4.031 0 40 JIAB CCCCOc1ccc(C=c2sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1OC 254295597 WMNACCQHBXNKBJ-UHFFFAOYSA-N 465.575 4.342 0 40 JIAB CN1CCC[C@@H]1C(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257210096 BTDOTAFAEQNIHR-BISUKRMJSA-N 462.634 4.216 0 40 JIAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@@H](Cc2nccnc2-c2ncc[nH]2)C1 257263933 LSCOQNLYBZEHEY-IBGZPJMESA-N 456.525 4.087 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(Cc3ccc(OCCN4CCOCC4)cc3)C2)cc(C)c1Cl 257289348 PYFXHMKSUZJHTH-MHZLTWQESA-N 489.056 4.074 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)CC(C)C)C2 257294964 QWLDTYSQSJEWGR-UHFFFAOYSA-N 463.688 4.184 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1ccccc1F 408533212 QBCPIEHLBGWZSA-UHFFFAOYSA-N 460.914 4.248 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)NCCc1ccccc1 408563628 VXDSIUQAYVETIU-UHFFFAOYSA-N 462.930 4.018 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408589410 FMEUDTFBAPIGNR-UHFFFAOYSA-N 455.001 4.300 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408604757 FRJDLYDJWWENOW-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)C1CCCCC1 408625608 WJTAZCMBXINEAB-UHFFFAOYSA-N 458.580 4.168 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640824 JYDFFTBYCDUOOE-NIKGAXFTSA-N 499.350 4.408 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@H]2C1 408655522 DHMNAAAJQMPGBH-JLSDUUJJSA-N 454.910 4.061 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409061452 ZYJVWEPIXRPCTO-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 409128072 KOAUTVMHKIJJNA-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 409168189 LIBCORFBHJYICD-SVFBPWRDSA-N 498.023 4.178 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1ccccc1F 409242927 WUSCEXQXOKBVAY-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1 522254658 XKKJNIPMTFTAOC-RTBURBONSA-N 473.602 4.431 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1ccnc1 585272647 VDFOVSSWAQTJAR-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3sc(C)nc3C)CCO2)C1=O 643556824 PXWDURMGFZEVNP-MHZLTWQESA-N 499.677 4.405 0 40 JIAB CN(C)CCOc1cccc(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)c1 643561784 AFLWJAGXAPKPGS-UHFFFAOYSA-N 474.601 4.269 0 40 JIAB COc1ccc(OC)c(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c1 2037981204 ZFMQPUJSTSAPEE-WXVAWEFUSA-N 482.621 4.246 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 913664 OIAFITHXBCCKRM-UHFFFAOYSA-N 490.581 4.057 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1Cl 941737 PNNIOBRMUFUZOW-NRFANRHFSA-N 497.334 4.383 0 40 JIAB COc1ccccc1NC(=O)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370689 NFSACPWUHNFSJI-UHFFFAOYSA-N 464.526 4.255 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(Br)cc1 2459460 HHKKFHLRVXNPFY-UHFFFAOYSA-N 474.405 4.374 0 40 JIAB COc1ccc(C(C)=O)cc1CSc1nc2ccccc2c(=O)n1NC(=O)Cc1ccccc1 2971518 AQNSEZOCYFFRPG-UHFFFAOYSA-N 473.554 4.213 0 40 JIAB CCOC(=O)c1ccc(NCn2c(=O)n(CNc3ccc(C(=O)OCC)cc3)c3ccccc32)cc1 3144466 FPWDVTPLSTZTOH-UHFFFAOYSA-N 488.544 4.296 0 40 JIAB O=C(COc1ncnc2sc3c(c12)CCCC3)Nc1ccc(I)cc1 3314457 KYTTVGQXQMTWRD-UHFFFAOYSA-N 465.316 4.192 0 40 JIAB CCCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nc2sc3c(c2c1=O)CCC3 3318714 IYWGYIFGZSVQFQ-UHFFFAOYSA-N 473.620 4.453 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C)cc4)[C@@H]3C2=O)cc1 8741564 RTCSXXQUPAKSCE-VXNXHJTFSA-N 456.498 4.223 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CCc3c(C)nc(SCC(N)=O)nc3C)cc2)cc1 8884344 ZUAFVSSYIJYFAS-UHFFFAOYSA-N 480.590 4.433 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCCCC1 9090558 GSCYJIGGAGTSPK-DVECYGJZSA-N 465.594 4.495 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nnc2n(-c3cc(C)ccc3OC)c(=O)c3ccccc3n12 9104368 KIDUXMMRAVATQN-UHFFFAOYSA-N 491.617 4.091 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9126802 WUXJMXVPQSWHGQ-SFHVURJKSA-N 488.510 4.318 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1 9173984 GZKDLCZHIKVFOY-UHFFFAOYSA-N 473.595 4.244 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1C 9223893 KMBLNKAQAYJCJQ-IBGZPJMESA-N 482.602 4.308 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)c1 9288106 IIUFXOSQNMNGRK-QFIPXVFZSA-N 481.549 4.084 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295313 SRLCGNRKLPDDQK-FCHUYYIVSA-N 461.522 4.394 0 40 JIAB COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 9410053 WWMFPARBHWYKPE-OAQYLSRUSA-N 470.485 4.225 0 40 JIAB O=C1CCc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)ccc2N1 9429007 BAUIPYGWDWIKQQ-IBGZPJMESA-N 466.538 4.123 0 40 JIAB O=C(N[C@H](CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1)c1ccccc1 9447123 PXYGYHDFWJJMDG-XMMPIXPASA-N 468.557 4.055 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)c2ccccc2)cc1 9451379 BAIDXACTOJCIDS-RUZDIDTESA-N 477.538 4.343 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c2ccccc2O1 9533978 LNGGAWMABCGEPB-IBGZPJMESA-N 466.950 4.203 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4Cl)n3N)[nH]n2)cc1 9540856 ZZBGOZIXKSVVIO-UHFFFAOYSA-N 474.377 4.395 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccc(F)cc3)c2)cc1 9635062 XWSVWLQAEGNRRO-UHFFFAOYSA-N 456.539 4.288 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)cc1 9642544 YFQMXNJFNXOYLO-QHCPKHFHSA-N 484.585 4.356 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCC(c2ccccc2)=N1 9777635 YJDFSWQJQMAECV-UHFFFAOYSA-N 454.559 4.117 0 40 JIAB Cc1ccc(-c2csc3ncnc(SCC(=O)N[C@@H](C)c4ccc(S(N)(=O)=O)cc4)c23)cc1 9781089 SFFFERPSMJKNMU-HNNXBMFYSA-N 498.655 4.284 0 40 JIAB O=C(CCCc1c[nH]c2ccccc12)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9870209 LJCQOBOZKQFZKK-UHFFFAOYSA-N 452.514 4.017 0 40 JIAB CCOC(=O)CCCNC(=O)COC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 9884227 OPXDGEGEMMSQLD-UHFFFAOYSA-N 472.588 4.205 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCc4[nH]c5ccccc5c4C3)c2)C1 9899951 PVZQOMNVHMYVIT-QZTJIDSGSA-N 451.592 4.033 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)cc1OC 9933327 UOQQYDDLTXDVLU-NDEPHWFRSA-N 483.568 4.398 0 40 JIAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 10111025 PMSFQOOPODHETQ-UHFFFAOYSA-N 474.623 4.021 0 40 JIAB O=C(Nc1nc2c(s1)CCc1ccccc1-2)C1CCN(S(=O)(=O)c2cccs2)CC1 10186793 NVYCGDZGOZHBNL-UHFFFAOYSA-N 459.618 4.010 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1C 10313833 ACFOFRAOHXJENO-UHFFFAOYSA-N 459.612 4.017 0 40 JIAB O=C(NCCCN1CCCC1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 10450101 JANKZSQKGLHKND-UHFFFAOYSA-N 477.630 4.298 0 40 JIAB CC[C@H](C)N(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 11397678 LMPKEAFVLDCIHW-PZJWPPBQSA-N 494.613 4.181 0 40 JIAB COc1cc(NC(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 12344892 WZKOTZGTNQQLKN-HSZRJFAPSA-N 497.548 4.177 0 40 JIAB O=C(CSc1nnc2ccccn12)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 12552791 CNWPALYVYUTREN-RMKNXTFCSA-N 458.543 4.339 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCC[C@H]1c1nc2ccccc2s1 12567630 WKUYZWAEOKXIJR-KRWDZBQOSA-N 461.634 4.049 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCCC[C@H]1C 12589366 BICVJVASZICQTJ-LZJOCLMNSA-N 476.570 4.175 0 40 JIAB Cc1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc(S(=O)(=O)N(C)C)c1C 12593431 UIOSKWJGGWAYSZ-UHFFFAOYSA-N 466.607 4.345 0 40 JIAB C[C@@H](c1nnc(SCC(=O)c2cccc(N3CCCC3=O)c2)n1-c1ccc(F)cc1)N(C)C 12595340 VCUKBUXIZKQWBL-INIZCTEOSA-N 467.570 4.131 0 40 JIAB O[C@@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ncccn2)CC1 12623993 DHEPVALOTPPKTI-JOCHJYFZSA-N 473.404 4.073 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccccc1I 12762201 BIUHNTGCGGGBHD-UHFFFAOYSA-N 479.343 4.039 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)N3CCCN(C)c4nc5ccccc5nc43)[nH]c(=O)c2c1C 12782847 BIZBTLZNOOXMRX-HNNXBMFYSA-N 494.646 4.039 0 40 JIAB CC(=O)c1ccc(N2CCN(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)c(F)c1 12821619 RYNRRMSTZXVBOG-QFIPXVFZSA-N 464.537 4.383 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CCc3ccc(OC)c(OC)c3)cc2)cc1 12825112 BNGSOBRHJFWEFL-UHFFFAOYSA-N 498.601 4.218 0 40 JIAB CCCN1CC(=O)N2C[C@@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874993 RCMAMXXFJKHDEP-UUOWRZLLSA-N 466.379 4.372 0 40 JIAB biogenic Cc1cc(C(=O)COC(=O)c2cnc3ccccc3c2C(F)(F)F)c(C)n1[C@@H]1CCS(=O)(=O)C1 12876366 YLPQIEGJGJWKKM-OAHLLOKOSA-N 494.491 4.071 0 40 JIAB C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N21 12882028 KQFSFRDYQCJTNU-NYHFZMIOSA-N 454.486 4.145 0 40 JIAB biogenic CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c1 13010043 WRNNWHHBJWHGLX-UHFFFAOYSA-N 494.577 4.313 0 40 JIAB CCc1cc2c(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc(=O)oc2cc1O 13041919 ICCZYGFKQACLCS-UHFFFAOYSA-N 483.476 4.214 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1 13075077 PEUBLJNFPSLTJP-SFHVURJKSA-N 493.796 4.132 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1c3c(nc4ccccc14)CC[C@@H](C)C3)OCO2 13102180 AJBMNWRRCMJVTD-CQSZACIVSA-N 460.486 4.086 0 40 JIAB O=C(CSc1nnc(Nc2cccc(Cl)c2)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13117827 WTOORZSFTWBHJG-KRWDZBQOSA-N 495.051 4.248 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc(C)cc2C)c1 13503671 VVUGTVDLDUBTKT-UHFFFAOYSA-N 458.562 4.075 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c(C)c1 13506701 SRIVESMHIMWZRT-XMMPIXPASA-N 463.534 4.053 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3ccccc3F)nc3ccccc32)C1 13562511 FJLLBGHRJYUDKK-IRXDYDNUSA-N 454.571 4.411 0 40 JIAB Cc1ccc(SCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 13602928 DVVWVIRKMLKFCV-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@H](c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)C3=O 13656329 MWNSRZCESOHLKM-NRFANRHFSA-N 486.977 4.104 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680590 KGHUKCAWXMKVLJ-QHCPKHFHSA-N 450.560 4.294 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)NC1CCCCC1 13956641 VDWXFZCMLKJNAD-CQSZACIVSA-N 483.560 4.428 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)o2)cc1C 14230572 OOKIUDZJSJDZMR-UHFFFAOYSA-N 457.577 4.041 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c1 14276534 ROMFJTFDOWRCOG-CYBMUJFWSA-N 475.636 4.142 0 40 JIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 14291371 JCEDXHXFBQJTKP-UHFFFAOYSA-N 457.943 4.458 0 40 JIAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(CN2CCCC2)cc1 15140223 YLOLUBIUUMGPEB-JJXGVTDJSA-N 451.655 4.256 0 40 JIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 16681189 AJQSEAMFRMPEMJ-UHFFFAOYSA-N 495.505 4.378 0 40 JIAB CCS(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccc(C)cc3Br)oc2c1 20190358 IFPOVIUMLISYAA-UHFFFAOYSA-N 469.382 4.423 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(CC)cc2)cc1C 22268292 GXNGGDKJBNFAAV-XMMPIXPASA-N 466.603 4.484 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 22275182 AOIZTZSZJPTOGV-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB O=C(NCCc1c[nH]cn1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12 22529382 NCBITSUCCUMENZ-UHFFFAOYSA-N 450.424 4.264 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2)cc1 30860874 GQPLLJXGWQEFIZ-UHFFFAOYSA-N 493.585 4.046 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1Cl 30862061 VRBPPCAZFNJINP-IBGZPJMESA-N 493.025 4.130 0 40 JIAB O=c1c2ccccc2c(-c2cccs2)nn1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 32815021 LAPRTCREIFCAOL-UHFFFAOYSA-N 471.508 4.319 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(Br)cc1 33635448 RJTHJMQGIOVLJF-UHFFFAOYSA-N 461.341 4.157 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)Cc1ccccc1 33702378 WIKGVDLZJBZVKM-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1c(Cl)cc(Cl)cc1Cl 34853961 RKEOGYALONRBGZ-IZZDOVSWSA-N 488.824 4.204 0 40 JIAB Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)c(=O)c2c1cnn2C(C)(C)C 35589851 VVJJKJBJQLJFPV-FQEVSTJZSA-N 492.580 4.235 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)c(F)c1 40152625 XQSZLKOHPMLKBB-STQMWFEESA-N 473.364 4.011 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccccc3Cl)no2)c(=O)n1Cc1ccc(F)cc1 48986915 FSIFPOFLCGRRIO-UHFFFAOYSA-N 468.897 4.164 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 58865274 FXJGICGBLUYCTA-QTTRZTASSA-N 480.589 4.336 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c(C)c1 59475289 ADPCPHHMCLUBKA-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)OC(=O)c3cc4ccccc4nc3N3CCCC3)ccc21 60364233 VJLLWVGVMZINGO-QGZVFWFLSA-N 457.530 4.172 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NC3CC3)nnc2-c2sc3ncccc3c2N)cc1C 64370060 HIBRJVOHTIMUST-UHFFFAOYSA-N 450.593 4.114 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 67217708 GFTUWJKVHHCCFL-UHFFFAOYSA-N 486.525 4.415 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3ccc(C)c(C)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67319778 SWBKKVCOHHBRRS-UHFFFAOYSA-N 450.539 4.187 0 40 JIAB COc1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)c(=O)oc2c1 95471150 ZPPIDSUVVKWEFY-UHFFFAOYSA-N 464.499 4.163 0 40 JIAB CC[C@H](C)n1c(O)c(C(c2ccccn2)c2c(O)n([C@H](C)CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S 100625937 OOLNOZIRIVOTCQ-ONXXMXGDSA-N 489.623 4.054 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 102287466 AZLMYOUAUHHZGI-KLJDGLGGSA-N 493.563 4.477 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1OC 103031882 KJMJYGRAKOIFNA-SZVPYMGISA-N 484.618 4.459 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C 223461651 AMZWWCAEUDLDCK-LADGPHEKSA-N 456.652 4.464 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(CC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223579710 WSALJWRHBLOFQT-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCCN1CCOCC1 223852899 JGQLZQLGFRPCSW-UIOOFZCWSA-N 491.661 4.105 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224631718 FGVMHUIFMWRFCE-OAQYLSRUSA-N 498.476 4.450 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c1 224831023 YZHRVKXRVOGVBI-ZEQRLZLVSA-N 457.559 4.462 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225076621 ZLZTVRNPBJNCMA-VWLOTQADSA-N 499.677 4.017 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225242806 ZNJOPOLWVCQDFQ-LJQANCHMSA-N 474.608 4.014 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225633747 BZMPNUAHDCJMCZ-JPYJTQIMSA-N 498.023 4.438 0 40 JIAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257253485 JZCNXNSLHPKTLF-JOCHJYFZSA-N 458.562 4.121 0 40 JIAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257286553 PLZSQADBDNDSIM-FQEVSTJZSA-N 463.969 4.251 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cc(CC(C)C)nn1C)[C@@H]2Cc1ccccc1 257300286 RTSSHTZHPOHUDB-OPAVMKTMSA-N 462.638 4.234 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260832446 JPPCZPWJKISOPN-FZKQIMNGSA-N 487.405 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 260899572 MGSBCPWLXAWRJC-UZUQRXQVSA-N 474.623 4.110 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccccc3)CC2)cc1Cl 408585201 XNUYGFJNCNRHGV-MRXNPFEDSA-N 450.988 4.017 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)CC1 408592077 NQZHOAJXJGQSBO-UHFFFAOYSA-N 462.999 4.119 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5c(C)cccc5C)C4)c3)C(=O)[C@@H]2C1 408656951 HYABKYKOCKBHOQ-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409062265 QXZQSKUELISRAP-LOSJGSFVSA-O 493.990 4.341 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OC 409179781 SJNVMNWEEQAKAZ-GIJQJNRQSA-N 476.938 4.349 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(OC(C)=O)c(OC)c3)OC2=O)ccc1OC(=O)c1ccco1 409189901 KHWIVQUQNAZSKE-PDGQHHTCSA-N 491.452 4.176 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1CC 409343375 GNAKANWGODOEFK-UHFFFAOYSA-N 457.987 4.175 0 40 JIAB CC(=O)N1CCc2ccccc2[C@H]1CC(=O)NCCc1ccc(OCC(=O)Nc2cccc(C)c2)cc1 502505001 AGRACIVENMSJID-MUUNZHRXSA-N 499.611 4.207 0 40 JIAB CN(C)c1cccc(OCC(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)c1 643562318 IQKTWPRZIHZDIU-UHFFFAOYSA-N 460.574 4.160 0 40 JIAB COc1ccc([C@H](CC(=O)NCCc2csc(-c3cccnc3)n2)c2oc(C)cc(=O)c2O)cc1 1547139487 REKSRMHMKUKCLB-NRFANRHFSA-N 491.569 4.062 0 40 JIAB biogenic Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)cc12 1617452615 BWWAJFZMBJYXLX-UHFFFAOYSA-N 453.911 4.110 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)c2ccc(Br)cc2)cc1 654627 IYQONYDBNYUFQG-UHFFFAOYSA-N 451.386 4.012 0 40 JIAB Cc1cc(I)ccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 837575 QKCONRFKOJJXPI-LBPRGKRZSA-N 499.146 4.354 0 40 JIAB CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3C2=O)c1 990633 DWFSOJKVHOXETC-UHFFFAOYSA-N 461.857 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@]2(C)C[C@@H](NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1 1002095 SUCYUOUAORWETH-GBXCKJPGSA-N 478.680 4.145 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccc(C)cc5)CC4)ncnc23)cc1 1370773 RNNZZGZGVSFDAK-UHFFFAOYSA-N 460.563 4.424 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)cc1OC 1406832 SHELZVITBQVTLL-LMSRTUJASA-N 484.577 4.237 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(F)c3)C2=O)cc1 1443896 JTEWOILLAJYYEL-QFIPXVFZSA-N 465.456 4.340 0 40 JIAB CCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C2=NC(C)=C(C(=O)OC)[C@@H](c3cccs3)N12 2181132 OWTNLFRHOWWAHW-QGZVFWFLSA-N 492.479 4.323 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCCCC2 2339628 QDUQIAQUCAQLCJ-UHFFFAOYSA-N 491.418 4.400 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(oc3ccccc32)c1=O 2713560 XZXJNWYQQOXSDX-UHFFFAOYSA-N 467.547 4.309 0 40 JIAB O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 2723434 JUJVEEGNRGHVMC-UHFFFAOYSA-N 494.960 4.389 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1 3197947 XRHQHUFQQPBCAR-UHFFFAOYSA-N 458.561 4.094 0 40 JIAB Cc1ccc(OCCNC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1 3431822 BDPKZUKFADCSLK-UHFFFAOYSA-N 455.558 4.075 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1F)c1ccc(Cl)cc1 8810095 PNVOQLAURCHXCL-UHFFFAOYSA-N 462.886 4.303 0 40 JIAB COc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)NCC3CCCCC3)CC2)c1 9118556 REWKWQASTQWDDN-UHFFFAOYSA-N 481.662 4.446 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1 9122237 GRWNEPCWOQKFMU-WSOYEBOPSA-N 498.970 4.474 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2-c2ccncc2)cc1 9208364 UHGDAGXFRDGKLR-UHFFFAOYSA-N 484.585 4.457 0 40 JIAB CCn1c(C)cc(O)c(C(c2cccc(Br)c2)c2c(O)cc(C)n(CC)c2=O)c1=O 9304745 HUACYUWRFDVTOW-UHFFFAOYSA-N 473.367 4.021 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nc2cc(Cl)ccc2c1=O 9318410 YPTCCTSRZSKYNI-UHFFFAOYSA-N 484.990 4.239 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)c2ccco2)c1 9373234 GVEWLUWNRMXHAP-UHFFFAOYSA-N 463.968 4.275 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cccnc2)cc1)c1cc2ccccc2oc1=O 9391244 MCBCOCUDIGJMBC-HSZRJFAPSA-N 489.553 4.356 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)COc1ccc(Cl)cc1Cl)C[S@@](=O)C2 9413937 DLUSVGKUJZYKQO-LJAQVGFWSA-N 450.347 4.267 0 40 JIAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 9464298 AHCHAXIKPMYUOL-VGOFRKELSA-N 455.923 4.024 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)[C@H](c3ccco3)C2)cc1 9501906 PGAQINJGUSUSMZ-VWLOTQADSA-N 476.621 4.380 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O 9546678 BWZSIMCKUSLORZ-QGZVFWFLSA-N 479.968 4.325 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3)(c3ccccc3)CC2)c1 9550001 PAYCAGHQAZXHMO-UHFFFAOYSA-N 494.588 4.067 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1cccc(N2CCCC2=O)c1)c1ccccc1 9579715 ZDOAJUWWKJEISS-IBGZPJMESA-N 457.530 4.322 0 40 JIAB O[C@@H](COCc1cccs1)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 9595300 VYGPAGCYCOZLSI-HNNXBMFYSA-N 451.017 4.252 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC2=CCCCC2)C1 9667774 OUPSRNHPWSOMQX-GOSISDBHSA-N 455.020 4.146 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-n2cccc2)cc1 9707839 SRMYVZBUSCPXLM-UHFFFAOYSA-N 453.549 4.027 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)c2)cc1 9714882 QOYFXXYXIMVXMT-UHFFFAOYSA-N 483.527 4.087 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)nnc1-c1cccc(C)c1 9730405 PNCAQCKYVCLGEI-UHFFFAOYSA-N 476.606 4.433 0 40 JIAB CCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2c(oc3ccccc32)c1=O 9751727 SDCGXUBPXXPLJH-UHFFFAOYSA-N 453.520 4.301 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1cccs1)c1ccccc1 9764347 YUMNFEPSBHTFDE-INIZCTEOSA-N 478.603 4.005 0 40 JIAB O=S(=O)(CCN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 9782294 RIXFNTXWRKSZSY-IBGZPJMESA-N 466.397 4.221 0 40 JIAB CCOC(=O)c1ccsc1NC(=O)CSc1nnc(Nc2ccc(OC)cc2)s1 9804358 XXBCEIWZEZBQGJ-UHFFFAOYSA-N 450.567 4.259 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc(Cl)c1OC 9817523 PHUWIZKTEVDGIH-UHFFFAOYSA-N 496.947 4.391 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(Br)cc2)S(C)(=O)=O)cc1Cl 10434042 YOCVLEHJPBRGGA-UHFFFAOYSA-N 475.792 4.296 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)c1 11726631 YYYSZLKPATVKDO-HNNXBMFYSA-N 483.615 4.076 0 40 JIAB O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1 12112471 KMRHOTQAYOTJAH-UHFFFAOYSA-N 455.605 4.451 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)ccc1C 12563348 GXTVIZYKJCQMSG-UHFFFAOYSA-N 494.613 4.412 0 40 JIAB CN(C)[C@H](CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1ccccc1 12565240 SKLCZBGBLHYFQB-OAQYLSRUSA-N 485.057 4.032 0 40 JIAB CCc1c(C)sc2nc(SCCC(=O)NC3CCCCC3)n(C[C@H]3CCCO3)c(=O)c12 12772733 RHUHBVSNGMAHBT-QGZVFWFLSA-N 463.669 4.439 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccccc2I)N2CCCCC2)cc1 12780166 WDSIKGLSMFCFCN-FQEVSTJZSA-N 464.347 4.257 0 40 JIAB CC(C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12790782 FOXHXJVRIGJXFQ-KRWDZBQOSA-N 483.556 4.162 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 12803325 MECGHRAVKQYJFM-UHFFFAOYSA-N 470.513 4.075 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)nn1-c1ccc(Cl)cc1 12887070 IELUYTBPBUUFKB-UHFFFAOYSA-N 479.751 4.212 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1SCC(=O)N1CCCC1 12923475 JHXSGTGMMQZIEX-UHFFFAOYSA-N 480.417 4.419 0 40 JIAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)NCc1ccc(C(=O)N2CCOCC2)cc1 12923857 MEGBCFJMUBDZQY-UHFFFAOYSA-N 489.519 4.160 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 12977508 ZCKADRHKAZZTFS-OAQYLSRUSA-N 450.988 4.308 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)OCCO2 12993504 PJVLRIGTOGXEBD-AWEZNQCLSA-N 499.416 4.043 0 40 JIAB O=C([C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1)N1CCOCC1 13114222 TWWQZLLSYCZYHF-OAHLLOKOSA-N 456.877 4.094 0 40 JIAB COCCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 13141871 POSKJRJLEJMYPX-VYDXJSESSA-N 463.669 4.016 0 40 JIAB COc1ccc(CC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1F 13164903 PBCLGNAPLMAQCC-UHFFFAOYSA-N 488.519 4.066 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495455 DFMNDHCYDBWBJE-JTHBVZDNSA-N 450.587 4.070 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2OC)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504993 XOOGAROBQDDNAP-NDEPHWFRSA-N 498.631 4.267 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2cccs2)o1 13506008 FQOKIBVCJZBXOD-DEOSSOPVSA-N 497.592 4.347 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1F 13506853 JNQZLGPJKXBNQT-RUZDIDTESA-N 477.536 4.290 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1C 13508188 OKQOQUFGSFXILI-SANMLTNESA-N 488.588 4.245 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc(CN5CCOCC5)cc4)o3)cc2C1 14141946 WWDXEHYUBGNQCE-INIZCTEOSA-N 484.647 4.486 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(F)cc2)cc1 14155493 LXPYPRMCCIEVNG-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(CCc2ccccc2)CC1 14247288 RXYAUGBPNWEQMI-UHFFFAOYSA-N 461.631 4.252 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(C(C)C)cc4)cc3)nn12 14274044 UFSASPKVSXBGOM-MDWZMJQESA-N 476.631 4.489 0 40 JIAB COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(C)cc5)CC4)c3C2=O)cc1 15070735 BWMNUBMHVFPJRY-UHFFFAOYSA-N 455.558 4.122 0 40 JIAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1F 16840381 XDFXWJNHJXKZRC-UHFFFAOYSA-N 450.445 4.407 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc23)cc1 20574191 AZGTXOFHKQGGJJ-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(CC)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786723 IMQDQBZNHJXGNT-NRFANRHFSA-N 468.575 4.132 0 40 JIAB COC(=O)c1ccn(Cn2nc(-c3ccc(OC)c(OC)c3)c(C)c2-c2ccc(OC)c(OC)c2)n1 22750480 CYGYUVGNXMQHFB-UHFFFAOYSA-N 492.532 4.049 0 40 JIAB COC(=O)c1occc1CSc1nc2ccccc2c(=O)n1-c1ccc(OC)c(OC)c1 24966798 RMQDVEPWUZSEAC-UHFFFAOYSA-N 452.488 4.075 0 40 JIAB CSCc1nc2ccccc2n1CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 30060126 YAHFQLFTMTXOBU-UHFFFAOYSA-N 452.561 4.433 0 40 JIAB COC(=O)c1ccc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)nc1 30509861 QUOKGSCRTBWABR-UHFFFAOYSA-N 455.967 4.208 0 40 JIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)[C@@H]1CCCN(c2ncccn2)C1 32796046 IOSHKAUWYLXDLB-RUZDIDTESA-N 455.606 4.272 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)c1ccc(S(C)(=O)=O)cc1 32932261 WEVCEPCFRQAHMD-YVEFUNNKSA-N 475.920 4.004 0 40 JIAB COc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 33013090 LFIMZCWBHQADMO-UHFFFAOYSA-N 470.529 4.140 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33379425 UFHHIRCJZPGYES-SFHVURJKSA-N 481.622 4.074 0 40 JIAB CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)Cc1ccc(Cl)cc1 33746510 ZQSCKVYQWDYURD-UHFFFAOYSA-N 456.995 4.331 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35851787 KXOXXXPWMZQJKL-PRHHBONVSA-N 490.774 4.386 0 40 JIAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 40059277 BFYYBKYNFWRYDK-NDEPHWFRSA-N 461.606 4.232 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccccc4)CC3)c2c1=O 48987164 IUWPSENVTRFTJA-UHFFFAOYSA-N 469.589 4.014 0 40 JIAB COc1cccc(CNC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 48991338 NELONLPVJNBLNG-UHFFFAOYSA-N 450.969 4.165 0 40 JIAB Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)c3ccccc3)ccc21 57264435 PERHQCCZIYMCFV-UHFFFAOYSA-N 457.553 4.329 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)c(C)c3)c2=O)c1 67217900 BLEITEFJDBAYRV-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(F)cc4Cl)ccn3n2)cc1C 67260892 KIMAUABKVXETGZ-UHFFFAOYSA-N 452.917 4.279 0 40 JIAB O=C(Cn1nc(N2CCC(Cc3ccccc3)CC2)ccc1=O)Nc1ccc(F)c(Cl)c1 71284836 FJOHOECAWYCMEM-UHFFFAOYSA-N 454.933 4.134 0 40 JIAB CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2 100633661 IHCMAQXWUYVJFH-WNCULLNHSA-N 466.647 4.119 0 40 JIAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C(=O)N1c1ccccc1F 100837289 VXBIMNBEJYAXAS-CTNGQTDRSA-N 464.294 4.371 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2cccc3ccccc23)C1 222596373 VSDZAZNVEVMUPL-LJQANCHMSA-N 472.994 4.219 0 40 JIAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 222819825 OOQKWBSNQFDYLU-UHFFFAOYSA-N 488.968 4.268 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881029 SYIMVRSTVJOYMY-QGZVFWFLSA-N 498.938 4.320 0 40 JIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224621338 GUUUXNCJOHIFRL-OAQYLSRUSA-N 475.427 4.376 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c1 225023756 UXSOQMORFLVNGH-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1Cl 225470528 XPQMVHVXLHTWFQ-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc2O1 225494445 RIELXWSJGDRDDQ-QHCPKHFHSA-N 486.634 4.295 0 40 JIAB COc1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1 225511832 PERMHZGAUYVVJR-UIOOFZCWSA-N 483.597 4.492 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H](C)COc2ccc(C)c(C)c2)cc1OC 225816660 NRUIXRHPRCESSC-IQJJTXKVSA-N 478.545 4.268 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2cc(C)ccc2OC)c1 226058815 NTTITCWNGOKRLJ-UHFFFAOYSA-N 497.598 4.456 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226077431 LPLIZKJESHLCLY-LSDHHAIUSA-N 497.842 4.481 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cncc5ccccc45)C3)CCOCC2)cc1 257215149 COXLVSQKNWIIFH-OAQYLSRUSA-N 460.574 4.009 0 40 JIAB Cc1cc(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)nc(N2CCCCC2)n1 257217535 CZJONSHIYVXAJC-HXUWFJFHSA-N 458.566 4.377 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCN3CCCC3)CCOCC2)c1 257257437 KPOJEPVIPYKTTE-UHFFFAOYSA-N 454.586 4.443 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1C[C@@H](c2cccc(F)c2)[C@@]2(CCCCC(=O)N2)C1 257269284 MPIJYASSGJUQBJ-RPLLCQBOSA-N 460.553 4.048 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)cc1NC(=O)c1ccccc1F 408554580 CKADERPJYBHUQM-UHFFFAOYSA-N 456.495 4.480 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1 408560797 QAGHFMYTGDDOGA-CQSZACIVSA-N 485.375 4.026 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NC1CCCCCC1 408627299 ZFSWAWHNYAOXOU-UHFFFAOYSA-N 456.608 4.354 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640828 JYDFFTBYCDUOOE-ZOCIIQOWSA-N 499.350 4.408 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@@H]2C1 408666559 RAYGRNXHGCHYNE-JSNMRZPZSA-N 488.462 4.427 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408669212 NIJVWVPPNBFUII-UHFFFAOYSA-N 485.846 4.218 0 40 JIAB O=C(COC(=O)CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccccc1 408671611 ZKAXZXGMISYBGM-UHFFFAOYSA-N 490.126 4.468 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccccc2)c(C)c1 408896592 SHQRJHMPFJQDIE-UHFFFAOYSA-N 452.580 4.132 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409090804 QHPIBYXAEBUTGR-UHFFFAOYSA-N 479.602 4.400 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409140338 DALQWQKXPHZESJ-GOSISDBHSA-N 451.596 4.445 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1Cl 409369266 AJFXEFJZXGCXBP-CQSZACIVSA-N 471.804 4.450 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)c1ccccc1 409388147 CEJWCWHTIKYWQY-KRWDZBQOSA-N 470.978 4.348 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 409388568 DSBCOFDHLCNHEF-LJQANCHMSA-N 450.560 4.084 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)c(OC)c1OC 409411404 WFOIYJMGAKJYTG-UXBLZVDNSA-N 453.276 4.277 0 40 JIAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCc3cnn(C)c3)Cc3ccccc31)N2Cc1ccccc1 643567814 XNOVSNXZVBLZAF-WUFINQPMSA-N 499.659 4.171 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3cccc(OC)c3)Cc3ccccc31)N2C(=O)COC 643579684 HOSQQJVKKWKJGI-RPBOFIJWSA-N 493.648 4.240 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCCC2)C12CN(Cc1cn(C)c3ccccc13)C2 1549174387 BMDRTXJZMPJGQI-SANMLTNESA-N 470.617 4.003 0 40 JIAB O=C(Cn1cc(NC(=O)N[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)C2CC2)cn1)NC1CC1 1669363997 NPWHAFJILPQPQY-GOSISDBHSA-N 455.868 4.107 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OC)cc2)c1 650466 AOGXLDQEGUBAOQ-UHFFFAOYSA-N 489.557 4.245 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc(Br)cc(Br)c2)CC1 677382 BTSZGTWFSFEEOI-UHFFFAOYSA-N 454.162 4.183 0 40 JIAB Cc1ccccc1NC(=O)Cn1c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12 1325681 OUPGWVOSRIVXBC-UHFFFAOYSA-N 496.596 4.313 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5cccc(F)c5)CC4)ncnc23)cc1 1370784 LUOBRQQOCDINEN-UHFFFAOYSA-N 464.526 4.255 0 40 JIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Br)c(O)c(Br)c2)N1 1814607 BQZNNKBCIMLNHM-GJZGRUSLSA-N 466.129 4.087 0 40 JIAB biogenic CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cc(OC)c(OC)c(OC)c2)s1 2333764 ZAEDDLBMSWPUOT-FQEVSTJZSA-N 493.541 4.291 0 40 JIAB O=c1/c(=C/c2cccnc2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 2364776 PAZFMCSORGMFAB-IGSWSUAKSA-N 455.970 4.367 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1cccs1 2967702 XAOKRTCFXABJQF-FQEVSTJZSA-N 478.574 4.486 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)s1 3231994 GPTXSDDCOYHOJY-OAHLLOKOSA-N 470.572 4.317 0 40 JIAB aggregator Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 3351351 RISZXTRDNDBOAE-HXUWFJFHSA-N 497.551 4.208 0 40 JIAB CCOC(=O)[C@@H]1[C@@H](C(=O)c2cccc(OC)c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 5947940 IPSMGZVAFOXDFR-NHICWYPXSA-N 494.547 4.232 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6300854 BTKJFIRKCQIIHR-GKVSMKOHSA-N 472.593 4.010 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 8718502 AHFKKVZAOWXRNV-DEOSSOPVSA-N 487.556 4.494 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)NCC3CCC(C(=O)O)CC3)c3c4c(c(=O)oc23)CCCC4)O1 8878885 ZQPVUXMRFKMNRH-UHFFFAOYSA-N 497.588 4.161 0 40 JIAB biogenic Cc1cccc(-c2nnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)c1 8966269 KTVKJHTXDHKOLA-UHFFFAOYSA-N 462.531 4.032 0 40 JIAB Cc1ccc(NC(=O)c2cncn2-c2ccccc2)cc1S(=O)(=O)Nc1ccccc1F 9058184 DVTQYCZKNUAITI-UHFFFAOYSA-N 450.495 4.373 0 40 JIAB COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 9065461 NRLWNLRENGDLEJ-GUYCJALGSA-N 474.604 4.207 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC(Cc2ccccc2)CC1 9128853 KAZQQHJPIVWQJQ-JLHYYAGUSA-N 464.587 4.253 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)C3CCCCC3)scc12 9381648 KPKHNOLBWOVZLI-UHFFFAOYSA-N 455.536 4.151 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9546048 WOBMFOVHZJWCNY-UYAOXDASSA-N 471.648 4.240 0 40 JIAB O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)Nc1ccc2c(c1)OCCO2 9599878 ZQTURTHYWKOUPC-UHFFFAOYSA-N 492.582 4.375 0 40 JIAB C[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 9634815 DFZADLDWXJBZOF-JEOXALJRSA-N 484.272 4.262 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2)C[C@H](C)O1 9662031 YISCCHLTNCNXOS-PMACEKPBSA-N 480.586 4.316 0 40 JIAB C[C@@H](c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)N1CCCCC1 9729744 SHOGARNUTJXVOB-KRWDZBQOSA-N 497.596 4.091 0 40 JIAB O=C1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N[C@H]3CCCc4ccccc43)c2)c2ccccc2N1 9812543 FNPQQCXOAJQNRY-FQEVSTJZSA-N 495.988 4.295 0 40 JIAB Cc1ccc2nc(COC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)cc(=O)n2c1 9986775 QWJXDJOCHYGGOC-UHFFFAOYSA-N 454.461 4.352 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCO[C@H](C)C3)n2-c2ccccc2)cc1 10073004 KKLLUEADDFMDPX-LJQANCHMSA-N 465.623 4.120 0 40 JIAB O=C(NCCSCc1ccco1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 10076829 SISACDJJGGWBFI-UHFFFAOYSA-N 450.969 4.397 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326472 NWFODZBZYDATPS-GOSISDBHSA-N 450.560 4.074 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1C 10337890 RFFLTNSSIXSGGG-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB CC(C)CN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12555170 FAWDSBMEWRMEQU-NRFANRHFSA-N 474.627 4.312 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1cccc(-c2nnc3n2CCCCC3)c1 12568597 YDSITWWTPWXPQH-UHFFFAOYSA-N 499.662 4.089 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(-c4cn5ccccc5n4)cc3)C2)s1 12628384 LFBNJZWYEJCDKM-IBGZPJMESA-N 480.615 4.411 0 40 JIAB COc1cc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3F)o2)cc(OC)c1OC 12787130 XQYYSWJSEHSYSV-GFCCVEGCSA-N 463.487 4.105 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(OC)cc2OC)c(OC)c1 12873196 LKCHWBLYNORGKO-PMWMKWCKSA-N 455.551 4.230 0 40 JIAB biogenic COC(=O)C[C@@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1Cl 12915759 ASJMBKUWOWAJHW-OAQYLSRUSA-N 467.953 4.201 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1F 13031056 GYGFZFFFVUIABP-AREMUKBSSA-N 488.567 4.211 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)c2c(C)c(C)sc2n1 13041392 TVVQZYALFYPYON-UHFFFAOYSA-N 486.541 4.026 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(NC(N)=O)cc3)n(-c3ccccc3)n2)cc1 13098066 UMWHTSFHOWMQBN-UHFFFAOYSA-N 469.501 4.134 0 40 JIAB CCc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)s1 13116161 KSDXELWKAOYABA-SIKLNZKXSA-N 466.563 4.241 0 40 JIAB Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2 13123473 YAMAWEHHRSSRNW-PBHICJAKSA-N 452.506 4.227 0 40 JIAB CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 13133969 KYTMJZYWHPIZOB-UHFFFAOYSA-N 468.594 4.120 0 40 JIAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501011 ZSJKJSCMOCUSGO-QFIPXVFZSA-N 452.603 4.054 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1OC 13567061 VDWDSVFMZDOSHR-UHFFFAOYSA-N 496.585 4.171 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(C)n(S(=O)(=O)c3ccccc3)c2C)cc1 13586034 AFVNHNGZWLGWQJ-UHFFFAOYSA-N 490.603 4.100 0 40 JIAB Cc1ccc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)F)cc1C 13659851 JCXFOPSPPOVCLT-LJQANCHMSA-N 471.273 4.332 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccccc1F 13669431 MEQUGMFYDQTSAE-UHFFFAOYSA-N 464.628 4.362 0 40 JIAB CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716553 ZRFBUDGVICOTHY-QFIPXVFZSA-N 478.058 4.159 0 40 JIAB O=C(c1ccccc1SCc1cccs1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 14160826 KFYGIXXLDKLHAN-UHFFFAOYSA-N 482.656 4.068 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)n2)cc1 14777714 GWCASDLRXGQGQE-UHFFFAOYSA-N 450.476 4.169 0 40 JIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)o2)c2cccs2)ccc1F 15781022 XWONPYHVVLXMMP-MRXNPFEDSA-N 472.357 4.496 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2cc(-c3ccccc3)on2)cc(OC)c1OC 15833050 JOVINWFVIJRSTI-IBGZPJMESA-N 452.507 4.189 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCN(c2ccccn2)CC1 16638954 JDOASWAIGPLIFS-UHFFFAOYSA-N 491.400 4.152 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930992 ZLMGOTATVCFDBD-GOSISDBHSA-N 468.884 4.286 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2OC)cc1C 20014502 TWTZKXWMCPNCBQ-NRFANRHFSA-N 496.629 4.123 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccc(C)cc2)cc1OC 20046469 NIEGWFAFMWJURA-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1 20249010 SZZTVAQUZLWIRC-HNNXBMFYSA-N 454.577 4.188 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)CSc2nc(C)cc(C)n2)cc1 21465103 UPYGUTYYKOLUOK-HSZRJFAPSA-N 490.585 4.115 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 22350842 QPHSVURQEKFQGU-UHFFFAOYSA-N 479.602 4.400 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)c3cc(C)n(CCc4ccccc4)c3C)CC2)c1C 22791224 LYZLWONJBBJMDH-UHFFFAOYSA-N 486.660 4.403 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCN(C)CC2)o1 22938426 JWMSBKMDMZYZDR-GOSISDBHSA-N 460.372 4.124 0 40 JIAB COc1ccc(CCNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1OC 23142767 XLFIDCPTSBZRAV-FQEVSTJZSA-N 480.996 4.390 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 23907813 OYFCBBGJTJDBBJ-HHHXNRCGSA-N 455.514 4.065 0 40 JIAB Cc1c(NC(=O)COc2ccc3ccc(=O)oc3c2)cccc1C(=O)N1CCc2sccc2C1 26045444 KTFYAIZXXLDXFW-UHFFFAOYSA-N 474.538 4.379 0 40 JIAB Cc1cc(C)n(-c2nc(SCC(=O)NCc3ccco3)c3c4c(sc3n2)CCCC4)n1 28286491 AAMZTFOKKJLXFC-UHFFFAOYSA-N 453.593 4.374 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCN2CCN(c3ccccc3F)CC2)cc1 28843471 ZGWLKMMVPAWSBW-UHFFFAOYSA-N 476.552 4.237 0 40 JIAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)c1ccc2ccccc2c1 32615670 XAUINPCCOQYCSK-UHFFFAOYSA-N 482.565 4.393 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Cl)c(C)c1 32623732 WVJBKGAICARBRM-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1 32731082 GWZGOXUFRPOKHY-UHFFFAOYSA-N 464.587 4.171 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)c1 33026209 QYZMSQTXXQHQAF-UHFFFAOYSA-N 497.598 4.113 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3ccccc3)o2)cc1 35099437 YFXBGKAKTNERBM-VIZSFHNOSA-N 472.419 4.253 0 40 JIAB Cc1c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c(=O)n(-c2ccccc2)n1C 35338675 OYLXJWQFHVXAKJ-QHCPKHFHSA-N 464.616 4.194 0 40 JIAB O=C(Cc1ccccc1)Nc1ccc2c(c1)c(-c1ccc(F)cc1)nn2CC1(O)CCNCC1 57775048 SOYVUZXMLGCQGR-UHFFFAOYSA-N 458.537 4.138 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)cc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817221 VRVRTHFVCVZCPS-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4cc(OC)c5c(c4)OCO5)[C@@H]32)c1 66091747 FZVNCQUDYFBASK-RTWAWAEBSA-N 489.532 4.158 0 40 JIAB COc1cc(OC)cc(-n2nnc(-c3nsc(NC(=O)c4ccc(Cl)cc4)n3)c2C)c1 67341455 DUTDUWXZGVKIRW-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89825845 YWLJOSLWSSVLGM-QHCPKHFHSA-N 487.984 4.165 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCCO2 96115212 ZWLYUWAOARFJCE-MRXNPFEDSA-N 488.448 4.092 0 40 JIAB biogenic Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)ccc4C)cc3)C2)cc1 165718406 XFEIWQKYVSNGCV-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CCCCCOc1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 215693016 UHASNIMCJOYOFR-JTDSTZFVSA-N 450.626 4.015 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223578643 VIKIOAMXCQPKDF-LJQANCHMSA-N 472.994 4.089 0 40 JIAB COCc1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 223871844 PRMNRPWJRLBJLF-UHFFFAOYSA-N 451.759 4.198 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224065869 DJJKOFXORHSTFH-KRWDZBQOSA-N 489.410 4.313 0 40 JIAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225503770 LCJGBEHUGSPCIC-NFBKMPQASA-N 468.619 4.430 0 40 JIAB CCCCCC(=O)NC(=S)Nc1c(Br)cc(C(=O)O)cc1Br 226354722 GWKNHYFVXHBHFL-UHFFFAOYSA-N 452.168 4.303 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(OC)cc2nc1O)C[C@H]1CCCO1 253500394 JMIVVHXXIZMIFS-FYYLOGMGSA-N 482.629 4.459 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CCCn3cccn3)C2)n1 257224691 FCXFXMHWKCOXGZ-IBGZPJMESA-N 452.990 4.246 0 40 JIAB O=C(N1CCOC[C@H](Cc2cncc3ccccc23)C1)C(O)(c1ccccc1)c1ccccc1 257233632 GQBBGIDVSAORGM-JOCHJYFZSA-N 452.554 4.188 0 40 JIAB Cc1ccc(Oc2cccc([C@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)cc1 257324712 WPUUOXJRZZNNIJ-QFIPXVFZSA-N 458.562 4.434 0 40 JIAB Cc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCOCC4)C3)OC2=O)cc1 257325747 WUFRWERNROFNDH-SANMLTNESA-N 452.526 4.101 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408550589 FKVXXUIXOVBTPD-UHFFFAOYSA-N 474.922 4.188 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OCC(=O)OC)c(C)c3)ccc21 408588205 CXJYGTZKCHBWAT-UHFFFAOYSA-N 452.532 4.475 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 408605590 JOYUWASMAOGJCG-UHFFFAOYSA-N 466.559 4.478 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC(Cc2ccccc2)CC1 408621352 LCVPMPYFRWCOCC-UHFFFAOYSA-N 470.635 4.111 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c2)CC1=O 408662995 NEWPKNVWTXOVOY-LTSYSURUSA-N 492.959 4.142 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]21 408671178 YRLYVHZGSBTPBJ-PSGMQZRDSA-N 487.339 4.491 0 40 JIAB COc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c1O 408932748 ZATWTLUODXONOM-PXNMLYILSA-N 477.336 4.147 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C)c4)cc3)C2=O)cc1 409023447 MUCNZQGUILRKGU-BUVRLJJBSA-N 455.514 4.414 0 40 JIAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409108668 YHKOCUHKLJYHRQ-BVLLQVSASA-N 472.357 4.233 0 40 JIAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409139768 BNEYXAXSWWSRIH-QHCPKHFHSA-N 479.650 4.185 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2nccs2)n[nH]1 409163596 URDBUBSYGVLFJS-AWEZNQCLSA-N 485.422 4.426 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccccc1N1CCOCC1 409216364 KJCURELSXFVYMO-UYRXBGFRSA-N 491.491 4.217 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409232643 AVEAOXVNGNWNQP-CPNJWEJPSA-N 490.965 4.439 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)ccc1OC(C)=O 409353706 PZITVZJQUDZOKI-CIAFOILYSA-N 468.531 4.302 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccs2)C[C@H]3c2ccccc2)c1 585107514 YRRVXJMCROODBE-RPLLCQBOSA-N 460.599 4.402 0 40 JIAB C[C@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 614669152 IPPQPPXBOBXOED-HKUYNNGSSA-N 466.557 4.168 0 40 JIAB O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 1213783 OYFFXKVLLSVZJH-GZTJUZNOSA-N 454.236 4.079 0 40 JIAB Cc1cc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)ccc1-n1cnnn1 1341561 DOGZGINGGBZJKB-VWLOTQADSA-N 484.560 4.401 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(C)c3)C2=O)cc1 2158047 JXSXZIYWHWZDKG-LBNVMWSVSA-N 465.553 4.370 0 40 JIAB biogenic COc1ccccc1-c1nnc(SCC(=O)NCc2ccc(F)cc2)n1Cc1ccco1 3406755 BXWSWINFINMOFB-UHFFFAOYSA-N 452.511 4.143 0 40 JIAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@H](C)C(N)=O 3492352 ROPPJVNJOKZJGB-QGZVFWFLSA-N 460.559 4.488 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(OC)cc3)n2C)sc(C)c1C 4093243 SZBFGGRLOSQIKG-UHFFFAOYSA-N 489.623 4.022 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(Cl)cc1)n2CC 6144077 FCTPDLVNMVWBLJ-UHFFFAOYSA-N 463.003 4.311 0 40 JIAB CCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 8384451 JEMKBCCPGVBDCD-OAQYLSRUSA-N 475.607 4.102 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(CCC)CC3)cc21 8596209 OAZGKHDVXZLRDL-UHFFFAOYSA-N 485.625 4.306 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 8940190 VZMQNTZRGYEWDI-UHFFFAOYSA-N 494.436 4.116 0 40 JIAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)c2ccc(-c3ccccc3)cc2)C1=O 9167691 RWHKXYDLOHYUHI-HHHXNRCGSA-N 456.498 4.165 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9236748 KPTFAVPMLLIWDY-ZWKOTPCHSA-N 474.384 4.064 0 40 JIAB COc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295318 MCPDZIJKYHKBKT-PKTZIBPZSA-N 491.548 4.403 0 40 JIAB Cc1ccc2nc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)cc(=O)n2c1 9378059 FNDIXEGWUBROEF-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)cc1 9413415 UBSQMEKXDUTLOQ-AVRDEDQJSA-N 452.551 4.118 0 40 JIAB COCCCn1c(C(=O)NC(c2ccccc2)c2ccccc2)cc2c(=O)n3ccccc3nc21 9447011 KZTYRZBCNCAJCV-UHFFFAOYSA-N 466.541 4.205 0 40 JIAB COc1ccc(OCCSc2nnc3n(-c4ccc(OC)cc4)c(=O)c4ccccc4n23)cc1 9509048 LQQUKCMGGOCAJG-UHFFFAOYSA-N 474.542 4.222 0 40 JIAB COc1ccccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9539462 IFAGTVDVEXJNIL-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB Nn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cc(-c2ccccc2)[nH]n1 9541551 JFJDJIITUJXDHN-UHFFFAOYSA-N 460.350 4.087 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 9593222 YKPUZQIZZOORJX-UHFFFAOYSA-N 475.643 4.361 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)sc(C)c1C 9665439 WXZFXYCKZZABAT-UHFFFAOYSA-N 484.530 4.491 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 9729410 CCUIBCAEXXUAOQ-QFBILLFUSA-N 495.580 4.119 0 40 JIAB COc1cc2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n3nc(C)nc3c2cc1OC 9838533 FHHHZIDJXRLMHS-UHFFFAOYSA-N 451.552 4.457 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1 9857312 POSGAIIUIPNUAC-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1ccccc1Oc1ccccc1 9957653 TXMOIZHBCHESAS-UHFFFAOYSA-N 452.894 4.386 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2Cl)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9974262 WLZZOVPACKNTST-FCHUYYIVSA-N 495.915 4.431 0 40 JIAB CCOc1cc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)cc(OCC)c1OCC 10119860 AWLMNQNTCGBTJR-UHFFFAOYSA-N 483.550 4.310 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 10132926 NVSFNCYTAUFURJ-UHFFFAOYSA-N 466.607 4.344 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(N2CCCC2)cc1 10429641 OUQNLQWBDSNLTJ-UHFFFAOYSA-N 457.596 4.112 0 40 JIAB CSCC[C@H](NC(=O)c1ccco1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 10481867 RHZFELDBJQWOCR-QHCPKHFHSA-N 488.613 4.359 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1OC 10730141 UYTBGUGPFGTZTE-UHFFFAOYSA-N 489.601 4.106 0 40 JIAB Cc1cccc(OCCN(C)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 10999763 BXZWVCDWHIQUIV-UHFFFAOYSA-N 459.384 4.147 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)no2)cc1 11915053 IKODAAVPHWVJMZ-UHFFFAOYSA-N 468.491 4.008 0 40 JIAB CCC(CC)[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCOCC1 12853598 NBBORPYESKRLMQ-RPBOFIJWSA-N 486.056 4.454 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(C)c1 12934966 ZUTQZBNXYAQNEU-UHFFFAOYSA-N 462.516 4.339 0 40 JIAB CC1CCN([C@H](CNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c2cccs2)CC1 13070731 NIJLPIVXRQDANP-OAQYLSRUSA-N 494.638 4.328 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(C(=O)c4ccccc4)CC3)cccc2c1=O 13121327 COTVGGRENKEHTF-UHFFFAOYSA-N 452.510 4.367 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cc(Cl)ccc1Cl 13147781 ILAOKKPTUGUDNH-UHFFFAOYSA-N 475.419 4.054 0 40 JIAB CCOC(=O)CN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 13505955 ABGQAAMOBNHQGL-SANMLTNESA-N 494.613 4.057 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13508005 OSAJGJHBSRNUER-AREMUKBSSA-N 489.572 4.241 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 15967128 ZCCSIUCHIRDZGT-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2c(C)c(C)ccc12 16631360 BGMXRCDWZQNIMF-NRFANRHFSA-N 451.519 4.090 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)c(OC)c1 16944801 FQSCMKFLNBOHCC-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)c1 17145757 OASDLCWQIBPTMV-CRCYZHLCSA-N 496.588 4.042 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C)cc1OC 20005392 ROVMGUALVVXNCT-NRFANRHFSA-N 488.993 4.194 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1Cl 20006123 LYJRCRZEZCHGEN-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(SC)cc2)Cc2ccccc2)cc1 20011116 ZWYGCYLPMLDNHZ-LJQANCHMSA-N 484.643 4.485 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 20018962 FTCAWWSPZBCBQY-LJQANCHMSA-N 484.643 4.186 0 40 JIAB C[C@@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20462303 WPHMXGNFLRGLDF-FQEVSTJZSA-N 490.585 4.136 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(F)cc1)c1ccccc1 22536185 SGEXZSXMHNZBJR-GOSISDBHSA-N 456.539 4.215 0 40 JIAB O=c1c(C(F)(F)F)cc(-c2ccccc2)nn1CN1CCN(CCOc2ccc(Cl)cc2)CC1 22976609 UKSUHUGLMWDRDC-UHFFFAOYSA-N 492.929 4.237 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 23076507 KXLJTYGGHZAFRI-UHFFFAOYSA-N 469.847 4.076 0 40 JIAB O=c1c2ccccc2nc(SCc2cccc(Br)c2)n1CCCN1CCOCC1 24335924 CCUIYSYDUCXLTR-UHFFFAOYSA-N 474.424 4.174 0 40 JIAB O=C(NCCCn1ccnc1)/C(=C\c1ccc(-c2ccc(F)cc2)o1)NC(=O)c1ccccc1 26770717 VIVXTNDJGGMPSM-HAVVHWLPSA-N 458.493 4.260 0 40 JIAB Cn1c(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)nc2cc3c(cc2c1=O)OCO3 33130617 JFPIIRICCFXPGF-UHFFFAOYSA-N 462.409 4.023 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1C 33600808 JHQSLCHLDIIROR-UHFFFAOYSA-N 466.987 4.286 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)/c(=C/c3ccc(SC)cc3)s/c2=C\C(=O)C(C)(C)C)cc1 33713804 YZYAVJYNKHYTSZ-NWARCJGUSA-N 494.682 4.057 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3ccc(F)cc3)o2)cc1 35099442 BSICQRNRXRDEDT-VIZSFHNOSA-N 490.409 4.392 0 40 JIAB Cc1nc2ccccc2n1CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 40157140 ZEEOCTDKAMLJBW-UHFFFAOYSA-N 471.485 4.281 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)CC1 40717849 HBWYWRHJBOBBMU-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)Cc3ccc(Cl)cc3)Oc3ccccc32)cc1 44900589 RZRKIWMOCGYRDS-HSZRJFAPSA-N 470.978 4.263 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)C(=O)[C@@H]2C)cc1 49590142 NCYFNRGPZHDMGQ-INIZCTEOSA-N 493.951 4.047 0 40 JIAB CC(=O)N(Cc1ccccc1C)c1nc2ccccc2n(CC(=O)Nc2ccccc2C)c1=O 64791292 MVGABQMAHMZKFJ-UHFFFAOYSA-N 454.530 4.205 0 40 JIAB COc1cccc2cc(C(=O)N3CCC[C@H](c4nnc(-c5ccccc5F)s4)C3)c(=O)oc12 77177500 QNGPEXZLVCBDKQ-HNNXBMFYSA-N 465.506 4.479 0 40 JIAB C[C@@H](C(=O)Nc1cc(F)ccc1F)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 95364941 ISQJPAGNHKAZDK-AWEZNQCLSA-N 486.523 4.024 0 40 JIAB Cc1ccccc1-c1nn(CN2CCN(Cc3nc4ccccc4s3)CC2)c(=S)n1C 95949589 GKHSXGDLUZYSPL-UHFFFAOYSA-N 450.637 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N/N=c2/oc3ccccc3cc2C(=O)Nc2ccc(F)c(F)c2)cc1 96481931 ZNNHCJNJNIOQTM-SLEBQGDGSA-N 469.469 4.066 0 40 JIAB O=C1[C@H]2Sc3[nH]c(=O)sc3C3(CCCCC3)[C@@H]2C(=O)N1c1ccc(Br)cc1 100972402 ZEKDHHIEDOPPFU-STQMWFEESA-N 465.394 4.065 0 40 JIAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101248361 SNVNZNRCDXENJU-SGNDLWITSA-N 494.931 4.417 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223064144 KKYPFVPQGMWQII-KAYWLYCHSA-N 456.586 4.164 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCCC1 223137150 SWIYHWQCAFIHTM-LOSJGSFVSA-N 467.683 4.310 0 40 JIAB Fc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223199777 FJPYHWDHIQEOOD-ZEQRLZLVSA-N 466.582 4.176 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 223573430 BCENCHJBPTYNJP-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223986374 OLGVLALKHRDPGD-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 224068160 WPDXXEQMCBLYGD-NRFANRHFSA-N 482.602 4.445 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 224068787 KNJZMBBDDLLCKZ-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224178827 VAQPGBKZDZNFDX-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 224963443 WQBCZTATTGCYTB-JOCHJYFZSA-N 475.427 4.450 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 225260447 COXODQNUZCXJRJ-INIZCTEOSA-N 465.363 4.301 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccccc1Oc1ccccc1 225431885 QPKRZVFAIYXZFH-UHFFFAOYSA-N 454.548 4.309 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225462747 LYCQRAGFZFRPLF-HNNXBMFYSA-N 467.791 4.261 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCO2 225594041 QBJWDOVNOBHHIG-XMMPIXPASA-N 458.558 4.042 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225724568 PPZAVYVRXYBWSG-QFIPXVFZSA-N 474.623 4.277 0 40 JIAB COc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 225873039 LBXBEOIBDLQUJY-XLNRJJMWSA-N 480.586 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(Cl)cc1C 225880820 JYFUSNMXDFQEBM-UHFFFAOYSA-N 450.988 4.403 0 40 JIAB CC1CCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCc3ccco3)n2)CC1 225912176 MYVBLBGUEGMYPL-UHFFFAOYSA-N 462.623 4.355 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)cc1 257303547 SHQUWMMKAVYYBO-ZEZDXWPOSA-N 488.632 4.284 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2cccc(OC)c2OCc2ccccc2)cc1 408558018 RNVKXGYGVNDOCE-VWLOTQADSA-N 497.555 4.455 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2)cc1 408617392 GKEDUUVXMFIBKH-UHFFFAOYSA-N 490.965 4.443 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(F)cc1 408624195 FZROQLXYSJQXJR-UHFFFAOYSA-N 460.914 4.115 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1 408627048 XQUNXUSGIYLXQJ-LJQANCHMSA-N 452.576 4.146 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=C[C@@H](C)[C@H]2C1=O 408655852 RYAMORXONXVREA-KPYYAMLLSA-N 450.922 4.166 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408658741 ILVLZROQVWXVAR-YOMUGFJLSA-N 466.921 4.146 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408659885 SZANDRZXNMTFPR-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 408660041 UKQGAYBBCCMAMY-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)NCc1ccccc1 408678514 SMBZMCIRJKIQNZ-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccccc2Cl)cc1 409063848 NOQIRMZHSXWSFO-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2CC)c1 409132307 ZVVONWAFCAOVIU-KRWDZBQOSA-N 495.605 4.005 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)C2)cc1 409170152 SRBAHOXKTPSZJT-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(Cl)c1O 409347572 QKMLLLWSTDGVHN-NVNXTCNLSA-N 497.754 4.492 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OCC)cc3)cc2)cc1 409392267 QTDRJZWGSJVGKQ-UHFFFAOYSA-N 470.547 4.302 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 409392272 QULBEAYWYOPFKV-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB CCCn1ccc(C(=O)N2CCCCN(CC)C(=O)c3ccccc3OC[C@@H]2CC(C)C)n1 643584622 QLTWXCUHHMKHAB-NRFANRHFSA-N 454.615 4.485 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)Cc4ccc(C)c(C)c4)CCO3)n2)s1 2037834726 HXDUZJBYXUBNHM-FQEVSTJZSA-N 458.609 4.110 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccccc1 793577 RJAAWVQENSAJBC-UHFFFAOYSA-N 474.542 4.460 0 40 JIAB COc1cccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 1376277 DMGZDWVMTAOZPF-MHZLTWQESA-N 495.539 4.124 0 40 JIAB Nc1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(N)cc4N)cc3)cc2)c(N)c1 2023505 QOKJBAXPTXJEKO-UHFFFAOYSA-N 452.518 4.187 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 2078147 DKOVIQGHZJNUQZ-LMGFAJPXSA-N 488.337 4.376 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CC=C(c2ccc(F)cc2)CC1 2292843 BEOAHOZWGSWQDS-UHFFFAOYSA-N 451.498 4.220 0 40 JIAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 2634910 LNYCPRMOCZZIRR-UHFFFAOYSA-N 455.392 4.338 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(C)cc2)SCC3)cc1 2719742 NIWHUDWJWFFIQU-UHFFFAOYSA-N 481.599 4.097 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1C 3231592 SOXNQRJHCJMWKS-UHFFFAOYSA-N 462.524 4.425 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCc4ccccc43)cc2)cc1 3235258 RNKMEWFIWXTVKO-UHFFFAOYSA-N 480.586 4.269 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)cc1 3294211 DIHRQOJDFWUXEZ-UHFFFAOYSA-N 452.894 4.325 0 40 JIAB COc1cc(CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 3319567 JNIGYWWUBMZVLD-UHFFFAOYSA-N 475.847 4.499 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 3331909 WJYJEFQEQMYLJL-OAQYLSRUSA-N 494.931 4.413 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1OC 3372833 DWOXMXZMXYGUDU-UHFFFAOYSA-N 474.469 4.498 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(CC)cc2)sc2c1CC(C)(C)NC2(C)C 3405752 OLQMPHXBDXRENW-UHFFFAOYSA-N 472.607 4.442 0 40 JIAB CCOc1ccccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 3443850 GBCNWLFGYICXTR-UHFFFAOYSA-N 484.578 4.091 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2cc(C)ccc2C)cc1S(=O)(=O)N1CCCc2ccccc21 3478399 ZNZJXTWCNRINDP-UHFFFAOYSA-N 493.581 4.493 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)cc1OC 3654045 ITQZPYVAFFOZOR-UHFFFAOYSA-N 477.560 4.174 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(F)cc1 4003374 AHUCUOSUYBVNIY-SIGOSDGXSA-N 486.613 4.283 0 40 JIAB COc1ccc(N[C@H](C)C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 8720677 AYAYOZHKRWIRQV-OAHLLOKOSA-N 496.427 4.071 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 8876251 UGJPRYZJYHYVFF-CCUPELQVSA-N 465.619 4.053 0 40 JIAB biogenic CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)cc(=O)c2c1 8917622 TTWVKVOZJUVSDJ-INIZCTEOSA-N 480.586 4.457 0 40 JIAB CCOC(=O)C1=C(CSc2ncnc3sc4c(c23)CCC4)NC(=O)N[C@@H]1c1cccs1 9119977 VTEQIHPIULOLDP-QGZVFWFLSA-N 472.617 4.205 0 40 JIAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccccn5)nc4c32)cc1OC 9159840 GNGFMXTUORAVRL-OAQYLSRUSA-N 453.458 4.195 0 40 JIAB O=C(CSc1ncccc1C(=O)OCC(=O)c1c[nH]c2ccccc12)Nc1ccc2c(c1)OCO2 9200288 NSLKOYGYTUOWDI-UHFFFAOYSA-N 489.509 4.062 0 40 JIAB Cc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)c(Br)c1 9237625 ZJGOJODKWBFXGJ-IRXDYDNUSA-N 462.348 4.194 0 40 JIAB CCOc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9309631 PRZJRQGKRSDGEK-RPBOFIJWSA-N 453.502 4.293 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cc(OC)cc(OC)c3)scc12 9381402 NHZXPBICONSOEK-UHFFFAOYSA-N 493.541 4.202 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 9508464 MQJOXYDFGKQOGO-RUZDIDTESA-N 471.513 4.178 0 40 JIAB COc1cc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc(OC)c1OC 9568933 IAQSZCKPMNKXLW-UHFFFAOYSA-N 472.954 4.110 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 9867231 AXVCTNBNNBTTBO-IEBWSBKVSA-N 469.632 4.203 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cc2ccccc2o1 9876843 KMJURKWQFBHLNM-GOSISDBHSA-N 453.498 4.106 0 40 JIAB COc1cc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)cc(OC)c1 9908873 QZKIXRUFGYTUTN-UHFFFAOYSA-N 475.530 4.180 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10357677 AEUUDSWILLZIMV-UHFFFAOYSA-N 455.511 4.003 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N(Cc1ccccc1)Cc1ccccc1 10755644 STPDRXAGPDCWKV-JOCHJYFZSA-N 454.617 4.378 0 40 JIAB CCOc1cc2c(cc1NC(=O)COc1ccc(I)cc1)O[C@H](C)C2 10856409 BVTXGQNSQZPDAX-GFCCVEGCSA-N 453.276 4.031 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)NCCCN(C)c2ccccc2)s1 11236607 JCZNJMMOHZKZTQ-UHFFFAOYSA-N 457.625 4.415 0 40 JIAB Cc1c(C(=O)N(C)Cc2cccc3ncccc23)cnn1-c1nccc(-c2ccc3c(c2)OCO3)n1 12031418 NPXAXCRYTKNSBO-UHFFFAOYSA-N 478.512 4.187 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCC[C@@H](C(=O)O)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 12321867 UOZKFKMNYPGBOU-MRXNPFEDSA-N 455.894 4.124 0 40 JIAB COc1ccc(C(=O)CSc2nc3cc(C(=O)NCC(C)C)ccc3c(=O)n2CC(C)C)cc1 12415073 MVFNLKLMNKWVNP-UHFFFAOYSA-N 481.618 4.422 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 12820957 DZGOKXOSBUBJBO-MSOLQXFVSA-N 465.619 4.452 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)o1 12895285 CZUBMGNNESYCFW-UHFFFAOYSA-N 478.530 4.023 0 40 JIAB CCn1c(-c2cccs2)nn(CN2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1=S 13073621 HAKYVYDLYIUIEG-UHFFFAOYSA-N 491.708 4.052 0 40 JIAB Cc1sc2ncn(CC(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c(=O)c2c1-c1ccccc1 13164755 DVIMSOQMGHDVSL-OAHLLOKOSA-N 461.543 4.082 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)s2)cc1OC 13692002 NAVMPALWFAGENY-UHFFFAOYSA-N 454.548 4.351 0 40 JIAB O=C(Nc1nc(-c2cccs2)cs1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14016131 KVPCHHSHDVVHHQ-CYBMUJFWSA-N 451.570 4.050 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCCCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 14122646 KEMKPKDLVBDGPD-GIGWZHCTSA-N 496.567 4.439 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 14170160 SGMTYWLOXRJZME-HSZRJFAPSA-N 494.642 4.220 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)COc1ccc(C(=O)c2ccc(Cl)cc2)cc1 14184921 UYLYJHTWIOSRHJ-UHFFFAOYSA-N 470.978 4.176 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 14399597 FEABWORSFZCWTK-UHFFFAOYSA-N 460.596 4.445 0 40 JIAB O=C(Cc1c(F)c(F)c(F)c(F)c1F)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14706988 ZHACFCYMKKBYAE-UHFFFAOYSA-N 473.401 4.390 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)sc3C)c2)cc1 14902103 XSQPUHDCNQLXMN-UHFFFAOYSA-N 459.545 4.214 0 40 JIAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)cc1 15673501 CULYCNNHBGRKTI-SFTDATJTSA-N 465.619 4.450 0 40 JIAB biogenic,in-vitro O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N1CCN(c2cccc(Cl)c2)CC1 15883332 BHVJIFMXLYTTJH-UHFFFAOYSA-N 476.939 4.200 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@@H]1c1cccs1 16700061 IAAMCLCBQOAJPR-PRWBYUBPSA-N 496.997 4.383 0 40 JIAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1cc(Br)ccc1OC 16735156 MSPFGTDPHXZJTA-HOCLYGCPSA-N 453.358 4.060 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C1 17244578 VQOQCPJIEANXSR-GJZGRUSLSA-N 451.386 4.368 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 20008280 URKVSQGXOVUDTK-KSFYIVLOSA-N 460.958 4.246 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 20010071 GNRBCGVDFGDCMD-LJQANCHMSA-N 480.920 4.155 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 20110465 ADUKTXJNNFAAJT-VWLOTQADSA-N 482.602 4.475 0 40 JIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cc(Cl)ccc2OC(F)F)n2nnnc2N1 20133545 UHBIBSSQZUJIFV-GOSISDBHSA-N 460.872 4.472 0 40 JIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cccc(Br)c1 20151817 CEYHHBOXGNHCNV-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB CC1CCN(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)CC1 21140108 ZQNOJYKGZFWDDI-ZWKOTPCHSA-N 453.612 4.345 0 40 JIAB C[C@H](Sc1nc2sc3c(c2c(=O)n1CCCN(C)C)CCCC3)C(=O)N1CCc2ccccc21 21141859 OXERNRTXKCMGQC-KRWDZBQOSA-N 496.702 4.358 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 22233494 QYTHHYCPRZLJRL-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB O=c1c2ccccc2n(Cc2nc(-c3cccc(Cl)c3)no2)c(=O)n1CCc1ccccc1 23126851 QHRALCKQKNZTSG-UHFFFAOYSA-N 458.905 4.158 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)N1CCCC1 23980728 FJCKIFJIDGQLSF-YADHBBJMSA-N 490.069 4.153 0 40 JIAB C[C@@H](Sc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)N1CCC[C@H](C(N)=O)C1 24162243 FMDNHGYNHWCAHV-XLIONFOSSA-N 483.037 4.456 0 40 JIAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608469 OGFSFGGXNAELCM-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB CN(C)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 28208429 KFHPSWMGNBCZPF-UHFFFAOYSA-N 470.978 4.393 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1 29794198 ISAWGZPCYXZYGE-OAQYLSRUSA-N 452.530 4.074 0 40 JIAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1)c1ccccc1 30855284 CVOIEGHGXVTXNE-JOCHJYFZSA-N 468.575 4.410 0 40 JIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 30868818 FTEWOSRXLQACGC-OAQYLSRUSA-N 468.579 4.307 0 40 JIAB CCCn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O 32869416 MAIZNUBZRKMPGG-UHFFFAOYSA-N 487.025 4.417 0 40 JIAB C[C@H](Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)C(=O)N1CCN(c2ccccc2)CC1 32901713 UNZINRWXJPHJRC-INIZCTEOSA-N 495.008 4.004 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N3CCC(CNC(N)=O)CC3)c2c1C 32937610 BYHVSILINNDYRX-UHFFFAOYSA-N 499.662 4.353 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 35074003 FPSDDBQBTHSAQM-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB CCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36447010 ZXIILPBGQUBJSK-QHCPKHFHSA-N 469.545 4.024 0 40 JIAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(Cl)cc2)cc1OC 44166384 XRKOTIUNHYPVNU-UHFFFAOYSA-N 466.968 4.496 0 40 JIAB Cc1cccc(NC(=O)CSC2=NN(C)CC(Oc3ccc(Br)cc3)=N2)c1C 57401890 OZFVJDJIBFTRJA-UHFFFAOYSA-N 461.385 4.432 0 40 JIAB Cc1cccc(NC(=O)N2CCN(C(=O)c3nc(-c4cccs4)n(-c4ccccc4)n3)CC2)c1 58355562 NEORMKWCYGLANH-UHFFFAOYSA-N 472.574 4.294 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCCCCc2nc(C)cs2)cc1OC 65607039 PCRPGGMHVBTRIW-UHFFFAOYSA-N 483.590 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c(C)c1 67240949 MYWQMXGWHPUFAQ-UHFFFAOYSA-N 487.541 4.068 0 40 JIAB Cc1cc(I)ccc1NC(=O)c1ccc(I)cc1 70134636 BRVOOXGPIXQVCH-UHFFFAOYSA-N 463.056 4.457 0 40 JIAB COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@@H]2CCOC(C)(C)C2)ccc1OC(C)C 96117166 IVODNNWHUIIYIG-FOIQADDNSA-N 461.584 4.289 0 40 JIAB O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 96221503 BLAONBDQHCWGCB-SFHVURJKSA-N 451.434 4.448 0 40 JIAB biogenic CCc1ccc(N2C(=O)C[C@H](N(Cc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 100747498 IGFFMEVPLHGJNL-DEOSSOPVSA-N 460.505 4.371 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)cc5)nc-4c3c2)cc1OC 101281951 DPCAPTKEJHLDKC-UHFFFAOYSA-N 482.540 4.117 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(Br)cc1 108994464 AGBDGZOJYBSIQF-UHFFFAOYSA-N 461.341 4.157 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cccn3-c3ccc(N(C)C)cc3)C2=O)o1 109037381 HWKUPJMRQODPAJ-DEDYPNTBSA-N 451.504 4.159 0 40 JIAB CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCC(C)CC1 222704601 HZGSGPUUIODMEP-QGZVFWFLSA-N 490.647 4.091 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cc(C)ccc2C)cc1 223550231 JKTGUMVCCFYAII-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 223915041 PQPKAPVZVKKQHH-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)ccc1C 223921107 WFNJHSXEFSTQGM-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 224207754 URMLWAOZVCATIY-LJQANCHMSA-N 499.460 4.293 0 40 JIAB O=C(NCCSC1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224440237 YPKOLVDHXYWMNO-UHFFFAOYSA-N 479.495 4.327 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccc(Cl)cc1 224672754 RIWPNSOEAGODDV-UHFFFAOYSA-N 472.994 4.253 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccccc1C 225479627 RKQYVBAFPKNCRV-QHCPKHFHSA-N 458.624 4.378 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1)Nc1ccccc1 225501368 YGVXVNPPJOLEHM-RPWUZVMVSA-N 457.559 4.136 0 40 JIAB Cc1nc(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cs1 257259691 KZNLESOXHBMJNC-DHLKQENFSA-N 477.630 4.339 0 40 JIAB CC[C@@H](C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1)c1ccccc1 257293759 QRBUAEBTNQUAHR-RUZDIDTESA-N 482.596 4.256 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)CCOCC2)cc1 257294221 QTCDWGDPTXXNOI-QFIPXVFZSA-N 460.574 4.009 0 40 JIAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4c(c3)nc(C)n4C)C2)cc2ccccc12 257316049 VDXLSUHWUBQQPB-NRFANRHFSA-N 486.620 4.306 0 40 JIAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(OC)cc1)S(C)(=O)=O 260764784 MKXBGAJFPKTMOR-VXKWHMMOSA-N 474.623 4.439 0 40 JIAB COc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 260801642 JMZQAHWRLFVQNG-KKSFZXQISA-N 493.025 4.168 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)CC(C)(C)C)Oc3cc(C)ccc32)cc1 260853275 WISWWSBOGOIWKC-JOCHJYFZSA-N 474.623 4.291 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3c(F)cccc3Cl)C2)cc1 260912742 YLVPGNGLHMNNAY-KRWDZBQOSA-N 485.046 4.238 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@@H]21 408639660 GQLNZMLXDOWWLW-RUHLTRSKSA-N 478.932 4.000 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408658548 LCTKBPOPULBDME-IAGOWNOFSA-N 475.328 4.469 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1 408670038 WXDNKFUCLIWHHP-UHFFFAOYSA-N 494.466 4.419 0 40 JIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3ccccc3F)CC2)cc1 408675329 HOUNLWWMWGSQHT-UHFFFAOYSA-N 457.505 4.286 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(OC)c2c1NC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1 408738239 QPSUFDLJPBDHGU-INIZCTEOSA-N 483.546 4.392 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1Cl 409113483 GFTJJIVXVSEZTG-UHFFFAOYSA-N 458.967 4.187 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C 409359516 OVMUONNLENFJQV-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccc(F)cc3)CCO2)ccc1Cl 585285663 LXTQTYKMMUCDSL-SANMLTNESA-N 488.987 4.480 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)cc1)CC2 1565524140 BLLWNJZLBMLMQD-SKCUWOTOSA-N 493.604 4.061 0 40 JIAB Cc1c(Cl)cccc1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556132 NYHKNJXANQJHQM-HOFKKMOUSA-N 475.976 4.081 0 40 JIAB CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2ccc3ccccc3c2)cc1Br 675547 SSARAOHVKXASDW-UHFFFAOYSA-N 462.321 4.269 0 40 JIAB O=C(NCCc1ccccc1)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959929 VYHNGECOONJZGI-UHFFFAOYSA-N 459.933 4.090 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2092080 WYVGQOOSWAZVFT-OAQYLSRUSA-N 457.548 4.107 0 40 JIAB biogenic CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 2249810 SUUGFPREGXKVQM-IFMALSPDSA-N 496.585 4.495 0 40 JIAB O=C(Nc1ccccc1I)C1(S(=O)(=O)c2ccccc2)CCCC1 3203474 IRYCTTQJNINJDG-UHFFFAOYSA-N 455.317 4.016 0 40 JIAB COc1cc2c(cc1NC(=O)c1ccc(F)c(S(=O)(=O)N3CCOCC3)c1)oc1ccccc12 3217844 QOHLUBNYCDZTIC-UHFFFAOYSA-N 484.505 4.007 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N1CCc2ccccc21 3258577 GFODTKYCKQZSGG-LJQANCHMSA-N 454.983 4.459 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O[C@H](C)C(=O)Nc1ncc(Cl)cc1Cl 3329186 ZIKVQXXXYUURJB-BZNIZROVSA-N 472.756 4.367 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc12 3348106 HJLAJQCWOSCFCJ-UHFFFAOYSA-N 474.542 4.316 0 40 JIAB CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N([C@H]1C(=O)N(Cc4ccccc4)[C@H]1/C=C/c1ccccc1)[C@@H]3C2 8439655 JAVLWDOROCWXLM-RICVPYSVSA-N 476.642 4.320 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCCCCC3)cc21 8596768 PQJZYCCJMMJLEZ-UHFFFAOYSA-N 458.555 4.382 0 40 JIAB CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccc(F)cc3)CC2)c1 8623276 GXSHEEJFIUJHCN-STWLZBDKSA-N 497.684 4.202 0 40 JIAB biogenic,in-vitro O=c1[nH]c(CSc2nnc(N3CCCCC3)n2-c2ccccc2)nc2cc(Cl)ccc12 8704694 AXJGEARUPUQUJH-UHFFFAOYSA-N 452.971 4.440 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 8880247 NXVZIVUBEXPDLE-UHFFFAOYSA-N 498.048 4.213 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1F 8994010 OUOOPBPNCSQLIQ-LJQANCHMSA-N 487.578 4.240 0 40 JIAB COc1ccccc1CC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2OC)c1 9056409 IVOJGTUYRGIAJJ-UHFFFAOYSA-N 495.601 4.286 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(OC)cc3)CC2=O)cc1 9234620 SNTTTXXUMJHBSV-HXUWFJFHSA-N 487.556 4.016 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1 9238488 CPJFJKUUFMHNGE-LEWJYISDSA-N 461.547 4.012 0 40 JIAB COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3C(C)C)o2)cc(OC)c1OC 9283468 PCAKFIMHQTULSU-UHFFFAOYSA-N 468.535 4.346 0 40 JIAB COc1ccc(-c2noc(CNC(=O)c3cc4cc(Br)ccc4o3)n2)cc1OC 9303721 OVFDUQSPBZZHBZ-UHFFFAOYSA-N 458.268 4.193 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)/C=C/c3ccccc3)s2)cc1 9364444 AELQWTMDCASTII-MDWZMJQESA-N 468.560 4.098 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(F)cccc3Cl)ccc2OC)cc1 9539618 HZNDPOWDOONCKE-UHFFFAOYSA-N 478.929 4.478 0 40 JIAB C[C@@H](Sc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 9550333 FQMSXVAYCLOJLR-MRXNPFEDSA-N 495.576 4.003 0 40 JIAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCN(c2nccs2)CC1 9576078 NYGSVOVVSQQFPA-HNNXBMFYSA-N 497.671 4.079 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSCCOc2cc(C)cc(C)c2)c1 9594971 NQKWFTZPNAUEBN-UHFFFAOYSA-N 464.653 4.393 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(OC)c(Cl)c4)c3C)ns2)c1 9638486 HHPIPOXRUVGJMU-UHFFFAOYSA-N 486.941 4.026 0 40 JIAB CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3c(OC)ccc(OC)c3s2)c1 9708049 QKSRNFCQYOWUGT-UHFFFAOYSA-N 497.598 4.349 0 40 JIAB CCOc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 10105038 SBGAHKVROXPWJW-IBGZPJMESA-N 495.583 4.285 0 40 JIAB CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)cc1 10252907 QXSKTLADJCGNAR-UHFFFAOYSA-N 455.536 4.010 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc3)c(=S)[nH]c2c1 10274454 ZBSDGVCWSUJXLC-GCKMJXCFSA-N 479.602 4.448 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1cccc(OC)c1OC 11024108 YHZJDPMIDOXTRK-HSZRJFAPSA-N 498.543 4.294 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)C[C@H](c2ccc(C)cc2)OC3=O)c1 11689843 LJLKDANDBMPXJR-HSZRJFAPSA-N 473.481 4.275 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1F 11917086 YELIDODTTBGSMU-SFHVURJKSA-N 462.930 4.272 0 40 JIAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(OC)c5OC)oc4C)ccn3n2)cc1 12414769 RWDLYYVHBUGZTI-UHFFFAOYSA-N 472.501 4.201 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(N(C)C)cc1 12623319 YQHBANFLVATYNY-UHFFFAOYSA-N 452.532 4.453 0 40 JIAB CC1=C(C(=O)N(C)C)[C@H](c2ccccc2Br)NC(=S)N1c1ccc2c(c1)OCCO2 12822786 ZRHIPOZFHPLNQW-FQEVSTJZSA-N 488.407 4.018 0 40 JIAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2C)n(-c2ccccc2C)n1 12888850 RJCMYLITGQFOSD-UHFFFAOYSA-N 484.398 4.069 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1 12893307 ZCJSIUOGEPDLHT-UHFFFAOYSA-N 486.601 4.248 0 40 JIAB C[C@H](Oc1ccc(F)cc1)c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)o1 12914742 HBRGVTXQGQAZFZ-WDEREUQCSA-N 476.555 4.117 0 40 JIAB CC(C)c1noc2ncc(C(=O)N(Cc3ccccc3)Cc3nc4ccccc4c(=O)[nH]3)cc12 12922122 JIRLSHFREIJQSD-UHFFFAOYSA-N 453.502 4.425 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1 12984940 NLKGYOUGTOOUSD-UHFFFAOYSA-N 455.986 4.215 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC[C@H](c1cccs1)N1CCOCC1 12999480 RMLHSVFINFDBHQ-HXUWFJFHSA-N 459.015 4.066 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13031666 MTHOEMUXGQSZSH-VWLOTQADSA-N 475.618 4.425 0 40 JIAB C[C@H](NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 13134093 CUSZMUIYVIALTD-DUXBZUBYSA-N 461.002 4.114 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(SC)n23)CCC5)cc1 13512243 DGIUBKHYQURQRY-UHFFFAOYSA-N 457.606 4.289 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccccc3n2CC(=O)N2CCCC2)c1 13562457 UPSXFRIORINPHM-UHFFFAOYSA-N 482.606 4.187 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 13670730 WODKDVQYOQAFJJ-UHFFFAOYSA-N 452.576 4.159 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 13675669 YVBHKMNWVLCIFJ-UHFFFAOYSA-N 454.567 4.387 0 40 JIAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679294 MVFFQWNSKSVKCC-SFHVURJKSA-N 455.407 4.194 0 40 JIAB CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 14141711 FSEFUGXSRMNGDU-UHFFFAOYSA-N 457.577 4.282 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 14623218 PNRSZURMVJXUBR-UHFFFAOYSA-N 464.590 4.156 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1 14792941 YYTIVXQMMYAVNX-SFHVURJKSA-N 497.642 4.279 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16001399 VZHMACPGRZDTGC-DDOIHHOZSA-N 489.881 4.098 0 40 JIAB COc1cc(C)ccc1NC(=O)CSc1nnc2ccc(C(=O)Nc3ccc(C)cc3)cn12 16843185 ZQAFYSJTPYDVON-UHFFFAOYSA-N 461.547 4.338 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)s4)ccc32)cc1 17121699 PLHRPMDBSUVIPE-UHFFFAOYSA-N 478.617 4.007 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 17243368 UZDNFZGXYAROJN-NRFANRHFSA-N 473.537 4.427 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004927 GEDJAEZQMQWUSN-BWKNWUBXSA-N 480.630 4.387 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(OCC)cc23)C1 20380953 FVHLIKYHHMHPFL-SFHVURJKSA-N 468.575 4.246 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 20458187 JMPVUNDLGWTSDD-UHFFFAOYSA-N 469.312 4.437 0 40 JIAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccccc2OC(F)(F)F)cc1 20726100 PCZUUFFDLCDXOZ-IBGZPJMESA-N 460.412 4.275 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2cc(-c3ccc(C)s3)nc3onc(C)c23)ccc1C 22231752 SXWVBCPOJFMUHS-UHFFFAOYSA-N 456.549 4.037 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3ccc(-n4nc(C)cc4C)nn3)n2)c(OC)c1 22284227 JFKVWDRMBMCKFR-UHFFFAOYSA-N 482.591 4.151 0 40 JIAB CCOc1ccc([C@@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 23936322 FDKSYBLQXRVMSI-RUZDIDTESA-N 464.591 4.299 0 40 JIAB COc1ccccc1CN(CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)Cc1cccs1 24991074 SYOLVZYELQZEHW-UHFFFAOYSA-N 480.558 4.394 0 40 JIAB CCCc1noc([C@H](C)Sc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2CC)n1 27779834 WATLRFUHDSPFAF-AWEZNQCLSA-N 451.618 4.276 0 40 JIAB CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCc3ccc(F)cc3)nnc12 33256582 TWQMSGNSKMHBPC-UHFFFAOYSA-N 453.543 4.024 0 40 JIAB O=S(=O)(NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 33326418 JRYBFXURAGMCOR-OAQYLSRUSA-N 461.630 4.120 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OCc4ccccc4Cl)c3)C2=O)o1 33739193 KMTHCCRUDDQTCK-NDENLUEZSA-N 466.877 4.392 0 40 JIAB CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccccc1 40388410 BSOCFKVTSSHMNU-UHFFFAOYSA-N 464.529 4.401 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c1C 44884860 LPEXXPPVXZQBDK-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3c(C)cccc3C)nc3[nH]ncc3c2=O)cc1Cl 51316572 FZPIIVSRTKHWFU-UHFFFAOYSA-N 469.954 4.118 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)cc1OC 67217367 NKQZMCWFCDJBAA-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3ccc4nn(-c5ccc(OC)c(Cl)c5)nc4c32)ccc1O 96231753 MTMNUQPDGVLIIK-AWEZNQCLSA-N 450.882 4.271 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n12)CCCC3 100362141 KPTVIBXVYPHTSK-UHFFFAOYSA-N 467.576 4.028 0 40 JIAB COCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(S(C)(=O)=O)ccc21 100872852 RVTVLUSQYFURIN-IZHYLOQSSA-N 482.583 4.286 0 40 JIAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 102588996 HOZPQLVIYHNBAZ-ZYSHUDEJSA-N 498.988 4.313 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1 223475954 HRWHLIOPCBZXNM-HSZRJFAPSA-N 462.612 4.154 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 223757951 IBAAFBDKSMDLGD-UHFFFAOYSA-N 454.643 4.022 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc(Cl)ccc1Cl 223788818 BSBHNDIWSAZDHM-UHFFFAOYSA-N 464.374 4.384 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223883732 JWFVVFQSBQFVGY-GOSISDBHSA-N 473.548 4.415 0 40 JIAB CN(CC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccccc1 224147375 YQRQVMMAEGCJSW-UHFFFAOYSA-N 479.602 4.496 0 40 JIAB CSc1cccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)c1 224805344 ARQPGRBSQLDAQB-UHFFFAOYSA-N 484.643 4.492 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccccc1F)S(C)(=O)=O 225243752 LFQHOCAURAHJOB-INIZCTEOSA-N 480.612 4.153 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225551731 UCISMKXQNMNDIS-QGZVFWFLSA-N 455.407 4.143 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 225552339 CSSRDEGWXODFJH-NZQKXSOJSA-N 452.595 4.421 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 225709917 ZUISCAFACQVYFE-INIZCTEOSA-N 465.363 4.157 0 40 JIAB Cc1ccccc1[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225832922 MAHUXIYAAVXOHF-LLVKDONJSA-N 471.391 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)CC2)cc1 226072195 FZLOOYABAYRWDA-INIZCTEOSA-N 477.424 4.136 0 40 JIAB Cc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc(-c4ccc(F)cc4)o3)[C@H]2C(=O)C(F)(F)F)cc1 252445461 JYZXWPQFYDDGIJ-NNMXDRDESA-N 462.399 4.341 0 40 JIAB COc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 257278717 ODIWQDLFGINXLZ-MUUNZHRXSA-N 477.532 4.427 0 40 JIAB Cc1cc(Nc2cccc([C@@H]3CCCN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)C3)n2)[nH]n1 257323230 WJGHKQASZIPOAH-QUCCMNQESA-N 468.602 4.352 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 260769566 PLTQVKHRLTVPJK-AVRWGWEMSA-N 480.586 4.091 0 40 JIAB CC(C)Oc1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 408629560 DKZUNVANZMWFIO-UHFFFAOYSA-N 468.575 4.458 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408653329 FGKOBUGPPVNFLQ-GETUCHRZSA-N 487.339 4.324 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)N[C@@H](C)c4ccccc4)CC3=O)cc2)cc1 408656620 NOTXPZUHXXFHBZ-FPOVZHCZSA-N 488.540 4.261 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408661541 XGNDEDKKFYBURF-ZOGSBNJCSA-N 482.964 4.398 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409058154 IRVROUJFFXVYQS-MYPDDRRYSA-O 497.800 4.427 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1 409223033 FBNUSZHUKDKKMA-REZTVBANSA-N 450.875 4.171 0 40 JIAB CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCC(=O)O)CC(C)C 585267825 RSRIJYLGOKNYQH-UHFFFAOYSA-N 466.626 4.461 0 40 JIAB COCCn1cc2c3c(cccc31)N=C1CN(C(C)=O)C(O)=C1[C@@H]2c1ccc(OC)c(OC)c1 1547208908 GPAGERIOXMOYFN-HSZRJFAPSA-N 461.518 4.155 0 40 JIAB Cc1ccc(C(=O)N[C@@](C)(CO)Cn2cnc3ccccc32)cc1NC(=O)Nc1ccccc1 1647941134 BAKIQIQRYYLRNO-AREMUKBSSA-N 457.534 4.170 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccccc2)CN(C)C(=O)c2ccccc2OCC1 2037988782 IAAOMFGSUBFEQF-MUUNZHRXSA-N 463.622 4.205 0 40 JIAB CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 633892 QQHOIBAEYKVHET-UHFFFAOYSA-N 484.434 4.370 0 40 JIAB Cc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc1 1248038 UFNWFZVVYPAQFI-YBEGLDIGSA-N 463.437 4.170 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 1335789 PGGFZYIKZZYKGD-UHFFFAOYSA-N 462.481 4.314 0 40 JIAB CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)c1ccc(C)cc1 1440090 ODGGCQCDIJPYTC-UHFFFAOYSA-N 475.632 4.409 0 40 JIAB Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c(C)c1 1455220 KRACJMZYCLOZTL-GOSISDBHSA-N 456.608 4.478 0 40 JIAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc12 2107669 ONUVQKKUQKCXHQ-LJQANCHMSA-N 453.878 4.164 0 40 JIAB biogenic COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1O 2185234 MFRYZULWNWESDL-ZGOFBEGVSA-N 496.588 4.042 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)c(Cl)cc12 2211057 YAWAJKFZIBNMOT-JOCHJYFZSA-N 477.966 4.226 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3N2)cc1 3011695 GGXXMORFGONLDN-JXFKEZNVSA-N 474.439 4.211 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)CNC(=O)c3ccc(Br)o3)c2cc1C(C)C 3335762 DBLCQEVCGZJQSE-UHFFFAOYSA-N 462.296 4.054 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1Cc1ccc2c(c1)OCO2 3558971 LKGILJYDHMEXJC-UHFFFAOYSA-N 450.520 4.245 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)c(Br)cc1OCC(=O)O 8395985 KOYWIOTWNAVRAV-XVBMGZJVSA-N 458.330 4.146 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 8720242 UKYDPTWOBXAVCS-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4cccc5cccc3c45)cc2)cc1 8815813 RVDLFCXWIQVCGE-UHFFFAOYSA-N 487.537 4.248 0 40 JIAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCc2c[nH]c3ccccc23)s1 8912384 OTEDEHITODOHKQ-UHFFFAOYSA-N 496.035 4.169 0 40 JIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O 9172958 YMKKWDUIYLNIDM-UHFFFAOYSA-N 469.617 4.026 0 40 JIAB COC(=O)[C@@](NC(=O)COc1ccccc1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F 9215802 MHEODOLURDJDRT-OAQYLSRUSA-N 481.496 4.458 0 40 JIAB Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)ccc3OCC(=O)O)C2=O)cc1 9296131 QSSQMALPZQLYBI-MFOYZWKCSA-N 462.321 4.457 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)c1ccc(N2C(=O)CCC2=O)cc1 9363810 GAPGJJALWLJLNS-UHFFFAOYSA-N 452.923 4.178 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C3CC3)n2C)cc1OC 9478577 IDTORICRPSHQGP-QGZVFWFLSA-N 483.619 4.241 0 40 JIAB COc1ccc(-c2nnn(C3CCN(C(=S)Nc4ccc(F)c(Cl)c4)CC3)n2)cc1OC 9481925 QCTUUFBNNJSXSQ-UHFFFAOYSA-N 476.965 4.184 0 40 JIAB O=C(COc1ccccc1F)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 9569277 FHRODDRJTWXYIW-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 9569506 PKOHSNLTAXXUSU-UHFFFAOYSA-N 490.578 4.167 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2oc3ccccc3c21 9603215 YWFXVDHLADOZMV-UHFFFAOYSA-N 469.497 4.244 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(OC)c(Cl)c4)c3C)ns2)cc1 9638596 ZPMUHQZIIXIZPX-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12 9707994 YOMMIGXBMRUZNV-UHFFFAOYSA-N 496.054 4.025 0 40 JIAB COc1ccc([C@H](NC(=O)Cn2nnc(-c3ccccc3Br)n2)c2ccccc2)cc1 9739349 ACEABBLMLKXGAD-JOCHJYFZSA-N 478.350 4.017 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 9765131 OYUVZDTXJOGIDU-UHFFFAOYSA-N 467.934 4.003 0 40 JIAB CC(C)Oc1ccc(C(=O)N(c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1 9834083 BPZLIGAHWNDGAR-GOSISDBHSA-N 450.354 4.194 0 40 JIAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 10220648 PYTBSKKIUBRBTB-UHFFFAOYSA-N 460.943 4.205 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 10448698 PSNGNDGRWVIQSO-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nccn1-c1ccc(Br)cc1 12603296 DPMMUTNLRULFPI-UHFFFAOYSA-N 487.423 4.441 0 40 JIAB O[C@H](COC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)CN1CCN(c2ncccn2)CC1 12623996 DHEPVALOTPPKTI-QFIPXVFZSA-N 473.404 4.073 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cc(Cl)c(OC)c(OC)c1 12733667 VMODHDCLNDJNGL-HXUWFJFHSA-N 490.965 4.011 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C 12783263 VKWVWSZBTZQBFX-HXUWFJFHSA-N 470.385 4.295 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1 13025815 TZJAZERTNCADQJ-VWLOTQADSA-N 476.529 4.459 0 40 JIAB CCCN(CC(=O)Nc1cc(C)c(Cl)cc1OC)CC(=O)Nc1ccc(F)c(F)c1F 13039003 MVJBFMLCULQNJU-UHFFFAOYSA-N 457.880 4.364 0 40 JIAB CC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13064753 IKBVKFZUSCNXIQ-QHCPKHFHSA-N 452.603 4.064 0 40 JIAB O=C(CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCC(Cc2ccccc2)CC1 13128380 HXKXXUGXSVQPCF-PMERELPUSA-N 481.596 4.158 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccc(F)cc4)cc3)nc2s1 13368240 HUBZHNDETNVMEY-UHFFFAOYSA-N 482.537 4.085 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(CC)n23)C[C@@H](C)CC5)s1 13499770 CTIPLEAFOJBQFX-JTQLQIEISA-N 473.653 4.171 0 40 JIAB CCc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1 13509536 GDLACNNKYIHXEM-UHFFFAOYSA-N 456.612 4.215 0 40 JIAB Cc1sc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 13572409 NHPWOKRTSWPHED-FUHWJXTLSA-N 496.683 4.356 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)sc2c1CCCC2 13713628 PKXLDEMRXGGLRU-GOSISDBHSA-N 478.636 4.295 0 40 JIAB CC(C)(C)c1cc(NC(=O)COc2ccccc2Cc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 14171858 DJNBOURJGFSOEP-NRFANRHFSA-N 481.618 4.149 0 40 JIAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc2ccccc2c1 14251992 KVEAWDPNOGBVGA-UHFFFAOYSA-N 450.969 4.079 0 40 JIAB Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14273595 ZDVDQPPDSXAADX-UHFFFAOYSA-N 453.926 4.221 0 40 JIAB Cc1oc2cc(OC(=O)CCN3C(=O)c4ccccc4C3=O)ccc2c(=O)c1-c1ccccc1 14423574 WAYZPUQXYYMSBH-UHFFFAOYSA-N 453.450 4.360 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN3CCCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1 15030577 CTXGLEJXCBDCTE-UHFFFAOYSA-N 491.539 4.383 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)cc2)C[C@@H](C)O1 15646759 HIBUZQALIFNYTA-LLGFUMIMSA-N 485.631 4.072 0 40 JIAB Cc1cc(C)[n+](CCN(CC[n+]2c(C)cc(C)cc2C)CC[n+]2c(C)cc(C)cc2C)c(C)c1 15771983 VNIFKURSZNLXNY-UHFFFAOYSA-N 461.718 4.027 0 40 JIAB CCCCCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCCCCC 16638223 OBHYLHUATNAJLV-UHFFFAOYSA-N 462.624 4.080 0 40 JIAB COc1ccc([C@H]2CC(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)c3ccccc3S2)cc1 16953509 NCYQVRRGEXEPPU-XMMPIXPASA-N 476.554 4.310 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N(CCc1ccccc1)Cc1cccs1 18275421 KRUOVFWZRHMZDE-HHHXNRCGSA-N 473.598 4.103 0 40 JIAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868652 RDFYFRYRAIUWQW-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21 19899628 UBAJTZKNDCEGKL-UHFFFAOYSA-N 459.571 4.362 0 40 JIAB investigational COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1C 20009529 YSOQURJUBVSEKF-NRFANRHFSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)cc2)Cc2ccccc2)cc1C 20015203 RXFLAVKZCSMLHW-OAQYLSRUSA-N 496.629 4.471 0 40 JIAB C[C@H](C(=O)NCc1ccc(F)cc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467173 WSGUGUWOSXGNPE-FNHYINLWSA-N 481.612 4.095 0 40 JIAB biogenic,in-vitro COc1ccc(CC[C@]2(C)NC(=O)N(Cc3cc(=O)oc4cc(Br)ccc34)C2=O)cc1 21720140 SUHHSUDIPRUUAV-QHCPKHFHSA-N 485.334 4.007 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 32624161 BIRDAOLMKXRIRL-DXIQSLLYSA-N 462.399 4.498 0 40 JIAB Cc1ccc(N2C(=O)/C(=C\Nn3cnc4sc5c(c4c3=O)CCC5)c3ccccc3C2=O)c(C)c1 33014879 GCKCTAXFSRBSDG-MOSHPQCFSA-N 482.565 4.335 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2ccc(Cl)cc2)c(C)c1 33574425 WKZYQYSBOAPWDY-UHFFFAOYSA-N 472.010 4.168 0 40 JIAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCc1cccc(C(=O)O)c1 33693334 BWMRIGQNXFBCKQ-YBFXNURJSA-N 476.441 4.068 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(SCc3cc(=O)n4oc(C)cc4n3)s2)c1 35429463 NWNGKRCBGKYKAR-UHFFFAOYSA-N 485.591 4.189 0 40 JIAB CCc1nc2ccccc2n1CC(=O)N[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 40155079 MHKNIWVGBHKLLZ-RUZDIDTESA-N 460.965 4.426 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)C[C@H](N3Cc4[nH]c5ccccc5c4[C@H](c4ccccc4)C3)C2=O)cc1 40372981 RSEZTCTXFZVGTF-OZXSUGGESA-N 478.552 4.406 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(F)cc2)cc1 44885478 MEVHTGQUWGPODJ-QGZVFWFLSA-N 474.529 4.436 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@@H](O)COc3c(OC)cccc3OC)c3ccccc3n2)cc1 48355078 ZNRYCUIZBHYGJT-LJQANCHMSA-N 488.540 4.097 0 40 JIAB O=C([C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)N1CCCc2ccccc21 64985770 BBTMOPGWAZPGBM-HSZRJFAPSA-N 468.962 4.276 0 40 JIAB COc1ccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCC(=O)O)cc1OC 89459886 VOIFDKPWTJPKQD-QGZVFWFLSA-N 461.312 4.009 0 40 JIAB COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)c2c1 96114416 BIRUHIUQHLZQSL-MRXNPFEDSA-N 498.443 4.427 0 40 JIAB biogenic O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 96544238 ABAHEZLICKKZEZ-GZTJUZNOSA-N 492.454 4.047 0 40 JIAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)cc1 107448014 IZPKLWOLXUNOKO-SPGDWNAPSA-N 454.592 4.450 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 224154835 BEVLFPUYUGJWRX-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 224247163 GYNZQHIMCCHDHI-SFHVURJKSA-N 486.565 4.224 0 40 JIAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 224889343 DCOMDOFZJOXLRR-UHFFFAOYSA-N 498.377 4.110 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 224931883 YVRGIUAFGWOVAF-JOCHJYFZSA-N 491.426 4.416 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225030350 MOZCHHKYKSPCGJ-QGZVFWFLSA-N 477.399 4.088 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cc(Cl)ccc3C)S(C)(=O)=O)ccc21 225094700 OQUOHSFOSONIHA-UHFFFAOYSA-N 482.027 4.230 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1F 225607429 JSJDFJAIWOBADT-LOSJGSFVSA-N 486.576 4.408 0 40 JIAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1 225683520 ZCUUQOKZJPWFSN-GKBBYZSKSA-N 489.645 4.372 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1OCC 225718353 VHRCNHOWJFPUEG-OAHLLOKOSA-N 464.609 4.481 0 40 JIAB C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc(F)cc3)n2)C1 225948389 ICMCOTIVUZSQCB-HNNXBMFYSA-N 469.615 4.280 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248114067 AGWUBVMQQFZIIK-LWSSLDFYSA-N 485.927 4.110 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@H]1Cc1ccc(F)cc1 257228529 FUEYSZFRGODZDF-HSZRJFAPSA-N 496.579 4.011 0 40 JIAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 260822885 BTIPBAICGAPUFA-IGKIAQTJSA-N 469.585 4.009 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3C)C(=O)[C@H]2C1 408664200 OAGPRKZYOZATEG-HSQYWUDLSA-N 492.959 4.453 0 40 JIAB C[C@@H](C(=O)Nc1nccs1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408665538 TZNAZLINNPBVIC-GLHYVIESSA-N 498.391 4.063 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)c3)C(=O)[C@H]12 408670811 YFXJTIGMSPNQQK-PNEUHGTJSA-N 499.350 4.491 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 408701463 YISKGLCJFFLAKU-UHFFFAOYSA-N 481.643 4.196 0 40 JIAB CC(=O)Oc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 408755385 LASJBPJPXWELQZ-CMISJSSVSA-N 478.573 4.244 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1OC(C)C 408826307 BWJLXNQTVXIRLJ-YJADQXIJSA-N 497.016 4.239 0 40 JIAB COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1Cl 409004779 RFLDTTDQEDUHSR-UHFFFAOYSA-N 497.013 4.328 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)c1 409331325 ASTOLLKECOQNLX-HCIHMXRSSA-N 491.594 4.347 0 40 JIAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409351809 ZHPUALSEEHRLQA-OEAKJJBVSA-N 458.539 4.470 0 40 JIAB CC(C)[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)c1nc2ccccc2[nH]1 524733735 LHNOMYMRPXLGME-AHWVRZQESA-N 479.540 4.191 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 575443012 MNJMSLUEKDZHNU-IERDGZPVSA-N 461.566 4.368 0 40 JIAB Cc1ccc(F)c(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549166745 HKVOZLZJFWLRDP-VWLOTQADSA-N 463.597 4.349 0 40 JIAB CNC(=O)[C@]1(c2cccc(-c3cnc4ccc(Cl)cn34)n2)CCCN(C(=O)OC(C)(C)C)C1 2037844080 NRHDFKGNPBFHJS-XMMPIXPASA-N 469.973 4.064 0 40 JIAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 914511 KJEJOULUIHDSBH-UHFFFAOYSA-N 494.569 4.306 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2093063 GMSZDLULZRQTCP-IBGZPJMESA-N 457.548 4.161 0 40 JIAB biogenic CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccc(Br)cc2)CCO1 2369134 LAEZQJWZUHSRKV-BBRMVZONSA-N 452.374 4.256 0 40 JIAB O=C1c2cccnc2C(=O)N1c1ccc(Sc2ccc(N3C(=O)c4cccnc4C3=O)cc2)cc1 2371835 FOTGYGMPJISNPZ-UHFFFAOYSA-N 478.489 4.229 0 40 JIAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nnc1-c1ccco1 2372063 PFWLGTMMZAOBBM-UHFFFAOYSA-N 451.352 4.020 0 40 JIAB O=C1[C@@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 2503361 ABZHWZVVGOWDJC-CCQQUTMYSA-N 474.310 4.085 0 40 JIAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccc(OC(F)F)cc1 3332422 LQERPFKDQOEKFA-UHFFFAOYSA-N 450.397 4.027 0 40 JIAB CCOC(=O)Cn1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 5947928 RMYWYMZSTJNUKN-YBFXNURJSA-N 482.334 4.060 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Cl)c1OCC(=O)O 8399638 BMPYDMMMMLFFFD-PXNMLYILSA-N 451.859 4.188 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H]1c1nc2ccccc2s1 8770989 SYBHGIDVYKJNEW-RDJZCZTQSA-N 461.634 4.122 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)s1 8839993 BDFDRLYFICACEL-UHFFFAOYSA-N 476.645 4.167 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 8861853 FIKIQOVKXULYBT-AWEZNQCLSA-N 462.506 4.028 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc(=O)c2cc1C 8869110 RYYCYJBHYKBMDN-QGZVFWFLSA-N 454.548 4.225 0 40 JIAB O=C(Oc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 8881489 QZFWXTBRSJXQKC-UHFFFAOYSA-N 491.871 4.094 0 40 JIAB CC[C@H](C)Nc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 9203234 MVRXPHHJRIKURC-HNNXBMFYSA-N 450.607 4.328 0 40 JIAB CCCCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 9234434 RLQVWQLGAPPXHJ-HAVVHWLPSA-N 495.601 4.377 0 40 JIAB O=C(Nc1nc2c(s1)CC[C@H]2C(=O)NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 9300937 PBAMTIXDTOFPEE-MRXNPFEDSA-N 469.950 4.166 0 40 JIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2n1 9349407 QGBXZUIBZVWGBR-UHFFFAOYSA-N 476.581 4.135 0 40 JIAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 9508731 SDVWELAWLIDUJU-UHFFFAOYSA-N 491.638 4.334 0 40 JIAB CCN(C(=O)CCCN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)c1nc2c(C)cccc2s1 9549836 MGOIGLMKKHLGHS-UHFFFAOYSA-N 473.620 4.261 0 40 JIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1OC 9659175 RAKBFYYHNQLXJD-UHFFFAOYSA-N 476.352 4.356 0 40 JIAB CC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c2C1 9665370 FGARBRQPPFQQQC-QGZVFWFLSA-N 459.546 4.280 0 40 JIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1OC 9910390 YHUMQOWTVMGGNZ-GOSISDBHSA-N 466.490 4.314 0 40 JIAB CC(C)Cn1nc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)c2ccccc2c1=O 9960836 YNIMHGXEFLGQMY-UHFFFAOYSA-N 496.413 4.295 0 40 JIAB COc1ccc(S(=O)(=O)CCCC(=O)Nc2nc(-c3ccc(F)cc3F)cs2)cc1 12347420 CLNOJNFLBVRXKR-UHFFFAOYSA-N 452.504 4.290 0 40 JIAB CCOC(=O)C[C@H](Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc(C)cc1 12413184 YHZOGYBBFLYGQQ-NRFANRHFSA-N 452.603 4.267 0 40 JIAB COC(=O)c1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2ccc(OC)cc21 12414934 LWPGYWQPGALFIK-UHFFFAOYSA-N 471.513 4.048 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2)cc1 12525894 NDZYWUCRPJSAFE-VWLOTQADSA-N 463.603 4.363 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2ccc(CN3CCCC3)cc2)n1-c1ccc(F)cc1)N(C)C 12564506 REQHKOBPZQGKEZ-GOSISDBHSA-N 482.629 4.356 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NC(=O)c1ccccc1Cl 12636811 UWVHBHQTBZRWGZ-UHFFFAOYSA-N 492.944 4.365 0 40 JIAB O=C(NC1CCCC1)C(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1 12640770 YHPRXBDWHVVWSW-QHCPKHFHSA-N 451.542 4.018 0 40 JIAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)C(=O)NC2CCCC2)cc1 12640939 UCHLUSXUGXULRX-OAQYLSRUSA-N 455.624 4.100 0 40 JIAB CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12660071 NYPCRFHMHFKWCV-BOHHEIRLSA-N 469.688 4.113 0 40 JIAB biogenic COCCn1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2sc(C)c(C)c2c1=O 12784317 AVRWABKLCPYPKB-VQIMIIECSA-N 471.648 4.396 0 40 JIAB O=C(CC1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 12809342 YMGLRAQGDCUCOK-UHFFFAOYSA-N 462.543 4.158 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc(N2CCCS2(=O)=O)c1 12828896 KIOBHLCYINVASH-UHFFFAOYSA-N 490.560 4.148 0 40 JIAB O=C(NCCSc1ccc(Br)cc1)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 12926967 WVQCDFFCPQNFJH-GHTZIAJQSA-N 477.449 4.248 0 40 JIAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1OC 13025386 PALCSIWYTDLNQT-RUZDIDTESA-N 477.561 4.177 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 13499262 MUGHKRCVPQXTBS-DEOSSOPVSA-N 466.630 4.400 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1 13578998 CXSREQYKAAUNKM-RTBURBONSA-N 490.434 4.106 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(C)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 13895593 KTOKAWAMJWNMKW-CYFREDJKSA-N 469.541 4.126 0 40 JIAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 14128948 PAKNBPVTKFURPN-UHFFFAOYSA-N 466.559 4.041 0 40 JIAB O=C(N[C@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14141822 ZQUYZIJROXDFHK-IBGZPJMESA-N 451.013 4.482 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccco2)nc2ccccc12 14697299 PEKAFIAKCZSLIW-UHFFFAOYSA-N 451.504 4.006 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cn1)c1cc(Br)ccc1Cl 16384352 CNUWJKPHUCGHCB-UHFFFAOYSA-N 496.555 4.229 0 40 JIAB CCc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741657 RBIDRFGDEIRGIX-RUZDIDTESA-N 460.574 4.240 0 40 JIAB CCc1ccc(N(C(C)=O)c2nc(COC(=O)CCN3C(=O)COc4ccccc43)cs2)cc1 17990042 MLTBDIULLBSICG-UHFFFAOYSA-N 479.558 4.249 0 40 JIAB CC(C)c1cc(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2n1 18024077 WPZLDZLUSFIGIQ-UHFFFAOYSA-N 489.981 4.057 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 20107623 LVBNNADLIXTAEI-UHFFFAOYSA-N 492.576 4.216 0 40 JIAB O=C(NC(=S)Nc1cc(C(=O)O)c(Cl)cc1Cl)c1cccc(I)c1 20151774 ZPXOIKOSNLTLGX-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 22747600 WYWYQULGLROEMX-UHFFFAOYSA-N 489.553 4.411 0 40 JIAB Oc1c([C@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12 22852627 MXUXKZYYBXDVHK-IBGZPJMESA-N 465.510 4.400 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3ccc(-n4cnc5ccccc54)cc3)CC2)cc1OC 23968194 GOTOJJGFSONDLP-UHFFFAOYSA-N 456.546 4.001 0 40 JIAB CCCCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24148126 IKDNSLPACDGDAB-RUZDIDTESA-N 494.563 4.379 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccn(COc4cccc(C(F)(F)F)c4)n3)sc2c1 27973231 MLSNHVOYLJBDFQ-UHFFFAOYSA-N 496.492 4.204 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(I)cc1 28208560 DZCQJXYFBZURBQ-UHFFFAOYSA-N 498.386 4.037 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n2)cc1 28841903 XLZWNYLGRYSYOS-UHFFFAOYSA-N 479.587 4.108 0 40 JIAB COc1ccc([C@H](NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(C)C)cc1 29118884 TXGASALQGHVOLF-HSZRJFAPSA-N 464.532 4.135 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)C[C@H]2OC(=O)c3ccccc32)ccc1C 29855078 XSYYTITUCUIULL-OAQYLSRUSA-N 466.515 4.045 0 40 JIAB CC1=C[C@@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 30883381 GVJJNDSBOVPVTR-FUDKSRODSA-N 456.606 4.195 0 40 JIAB biogenic,in-vitro NC(=O)c1ccc(CSc2ccc(C(=O)Nc3ccc(CC(=O)N4CCCC4)cc3)cc2)cc1 32170848 ZDYGVZRYNHNUPX-UHFFFAOYSA-N 473.598 4.495 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)s3)ccc2Cl)C[C@H](C)O1 32502468 GAYMBKBWPKQCTP-STQMWFEESA-N 477.435 4.125 0 40 JIAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1 32853776 CGYBSQYLNDJXOU-HSZRJFAPSA-N 472.532 4.119 0 40 JIAB COc1cccc([C@H](CNC(=O)c2ccc(CS(C)(=O)=O)cc2)c2c[nH]c3ccccc23)c1OC 33000410 JYCIZHXWBJXJGX-QHCPKHFHSA-N 492.597 4.292 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)NCc1ccc(Cl)cc1 33789612 QDQBFWVUMJNODS-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1Cl 34849445 OLIOIIGXCPSTQM-QFIPXVFZSA-N 453.926 4.079 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3ccc(C)c(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35314769 UUTWXFUKSRUYDB-AREMUKBSSA-N 469.541 4.345 0 40 JIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1NS(=O)(=O)c1cccs1 35327957 AWJRCMSFOKHYHH-UHFFFAOYSA-N 498.626 4.187 0 40 JIAB CC1=C[C@@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(COc2ccc(F)cc2)o1 35442712 CFCXNSHFGNLJON-HFMPRLQTSA-N 456.606 4.432 0 40 JIAB biogenic,in-vitro O=C(Cc1sc(-c2ccccc2)nc1-c1cccs1)NCCCN1C(=O)NC2(CCCC2)C1=O 36719285 FRQUJXBMLINQSM-UHFFFAOYSA-N 494.642 4.452 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(CC)cc4)c(=O)c4ccccc43)n2)cc1OC 38487289 MXBQGQXODIABDI-UHFFFAOYSA-N 498.539 4.220 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(OCc2ccccc2)cc1 46005256 MCOCXHYIZCWCIA-UHFFFAOYSA-N 494.507 4.109 0 40 JIAB C[C@H](NC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1cccs1 97026917 RWXQGROMODFGIK-ZDUSSCGKSA-N 474.936 4.447 0 40 JIAB C[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 101248676 ZFLVFYAYYSHTLA-SOUVJXGZSA-N 461.942 4.100 0 40 JIAB CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103462209 APKKJKFFSDBRPG-YUMYIRISSA-N 479.374 4.317 0 40 JIAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c2ccccc12 222604071 KYWOTRIVZBYDRN-UHFFFAOYSA-N 474.966 4.190 0 40 JIAB COc1cc(C)c(S(=O)(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1C(C)C 222754835 MHGNBXFRCSPCOU-UHFFFAOYSA-N 480.384 4.418 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223237890 FJFPFLNIHBDCCG-YCRPNKLZSA-N 465.015 4.259 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)cc1 223474148 FGFZWJJWVVDFDN-UHFFFAOYSA-N 466.603 4.202 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223832378 JJGYOLNHDHGMFO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)c(C)c1 223962125 GSUPWMMQGZLUSE-GOSISDBHSA-N 461.400 4.388 0 40 JIAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224163785 VWIFBAIRNHHPOR-SFHVURJKSA-N 461.400 4.326 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 224166138 OKQRZEDOCIFLMG-JTQLQIEISA-N 483.468 4.386 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224175989 QWSHNZDTXJWWPK-FQEVSTJZSA-N 453.004 4.005 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C)cc1C(=O)N1CCCCCC1 224327390 QZGWOYVVZHJSPC-UHFFFAOYSA-N 462.637 4.090 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 224387014 HXLSVXRVCPDBDR-HSZRJFAPSA-N 486.678 4.154 0 40 JIAB CCOc1ccc(C(=O)N2CCC(C)CC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224836996 KGCDKLGVAOIMMD-UHFFFAOYSA-N 465.015 4.432 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1 224992216 YJHAMAKEWFAMEK-BCHFMIIMSA-N 494.613 4.400 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 225004124 XWXJAHSRLSRDAT-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 225300622 DODPDTYMJDGOHB-NRFANRHFSA-N 454.995 4.465 0 40 JIAB C[C@]1(C(=O)Nc2ccc(OC3CSC3)cc2)CCCN(c2ccc(Cl)cc2)S1(=O)=O 225950839 QMEMGNDDTLSWKP-OAQYLSRUSA-N 467.012 4.162 0 40 JIAB CCN(CC(=O)Nc1ccc(Cc2noc(C(C)C)n2)cc1)S(=O)(=O)c1ccc(Cl)cc1 226071988 QSLUDKDVRSPLHG-UHFFFAOYSA-N 476.986 4.087 0 40 JIAB CCn1cc(NC(=O)CN2CCC3(CC2)CO[C@@H]2c4ccc(OC)cc4OC(C)(C)[C@H]2C3)c(C)n1 257253408 JYVIVCYHGVYXFN-SQJMNOBHSA-N 482.625 4.190 0 40 JIAB CNC(=O)c1cccc([C@@H]2CN(Cc3ccccc3OCc3ccccc3)CCN2C(C)=O)c1 257323680 WLKSNUUYLSGCPS-SANMLTNESA-N 457.574 4.031 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)c1 257341740 ZLTUSWZCTMXRTL-SFHVURJKSA-N 457.534 4.041 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(N2CCOCC2)cc1 260919788 NPGUBTKXRYJDQF-DNRSQYFGSA-N 489.645 4.076 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 408543506 DVHRCBSWEQFMLX-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccco2)cc1NC(=O)c1ccc(Cl)cc1Cl 408562087 XSRIJMQONQROSO-UHFFFAOYSA-N 455.319 4.326 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408589340 FBOAWIVXOBZELK-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408591332 LBZGKHXONOQGNI-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)cc1CC 408643458 BBVCSKDSSKKOHG-UHFFFAOYSA-N 461.356 4.475 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408648826 KHYJJMGVHBEUDD-ZYSHUDEJSA-N 468.937 4.152 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408652645 DQZYRGIXELWMPZ-AJSBUHFISA-N 474.557 4.250 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc(Cl)cc1 408694810 HZMPIMVOIBYKIL-UHFFFAOYSA-N 461.436 4.448 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 408695259 PXXKYBQJQVHLAU-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB COc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 408949331 BAPVWOFONZQYJG-MOSHPQCFSA-N 451.479 4.300 0 40 JIAB CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409057508 GUSFFQSXJDZFAI-UHFFFAOYSA-N 460.958 4.329 0 40 JIAB Cc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 409060320 PUAMUUVCVRRRSG-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB COc1ccc(CCN(Cc2ccccc2F)C(=O)COc2c(OC)cccc2C(=O)O)cc1OC 585263972 RXPLFLMMUXSMPK-UHFFFAOYSA-N 497.519 4.200 0 40 JIAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)N(CCCc1ccccc1)CC(=O)O 585267173 LJBDUJHPNWLQDJ-UHFFFAOYSA-N 472.589 4.151 0 40 JIAB O=C1CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(C(=O)O)cc2OCCCCCN1 643574631 FNSMKYUAXRJPCC-UHFFFAOYSA-N 450.457 4.085 0 40 JIAB CC(C)C(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CN(C)C)Cc3ccccc31)N2Cc1ccccc1 643577562 UVSLLPJOFWSXFE-SXOMAYOGSA-N 490.692 4.393 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CC(C)(C)C)Cc2ccccc21 643580114 QVVJWDHUVZJJJZ-UHFFFAOYSA-N 450.627 4.495 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@H]3CCCO3)c(=O)[nH]c2c1 782200 IQWQIHAUQURWGS-AUSIDOKSSA-N 492.649 4.410 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)Nc1ccccc1C 881766 BFLLLYXFKCPRNG-UHFFFAOYSA-N 451.479 4.215 0 40 JIAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCC1 913617 NKSGGAIGTMIHHP-UHFFFAOYSA-N 468.604 4.283 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c1 1263923 INVUHAGFXOMHAA-UHFFFAOYSA-N 494.642 4.236 0 40 JIAB CCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@H]2C 2227395 AQNIEKFTZKCKJE-WZQKQDCOSA-N 480.586 4.422 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)cc1 2642283 RCDWUWBPXBUELL-UHFFFAOYSA-N 471.465 4.351 0 40 JIAB aggregator C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O 2661744 HNFPHRDBTIOMJO-QGHHPUGFSA-N 451.367 4.163 0 40 JIAB COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(F)cc2)C3=O)c(OC)c1 2716396 WEIYSKKUFBYJJV-UHFFFAOYSA-N 464.493 4.059 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 3261417 BBDTZTCSKMJZJQ-UHFFFAOYSA-N 456.347 4.208 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1cccs1 3357347 BTPGLYFQWDORBJ-FQEVSTJZSA-N 478.039 4.259 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2nc(C(C)(C)C)cs2)cc1S(=O)(=O)N1CCCCC1 3419836 DZZOWLFAMIUNLK-PKNBQFBNSA-N 463.625 4.276 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)ccc3C)o2)c1 3426285 YZAYUUHVPXTJGV-UHFFFAOYSA-N 459.593 4.359 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)N(C)c1ccccc1 3456867 CEZYDUVRVXJDOR-QGZVFWFLSA-N 486.977 4.373 0 40 JIAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 6153495 OUSJYBHRPHSLMV-DEOSSOPVSA-N 476.602 4.306 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC(C)CC2)cc1 6321149 AFIZSJZVLNBXJV-VWLOTQADSA-N 472.593 4.010 0 40 JIAB CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)CCCN1C(=O)c2ccccc2C1=O 6577784 ROWWNDRRIMYREO-UHFFFAOYSA-N 466.925 4.203 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCc2ccccc2)s1 6860892 ODGWMUBVDXKMBB-UHFFFAOYSA-N 485.660 4.462 0 40 JIAB O=C(NCc1ccco1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 8299201 CLZCENUZYMSLLO-GSLIJJQTSA-N 467.573 4.232 0 40 JIAB biogenic,in-vitro Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1 8586308 IRVJESCRLBTULW-UHFFFAOYSA-N 456.575 4.135 0 40 JIAB COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 8843612 PIHPAKLXRPKMQK-IBGZPJMESA-N 460.328 4.041 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 8889922 SGFZPFHFOFSASK-DNOBIOAJSA-N 457.530 4.007 0 40 JIAB CCc1ccc2oc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8917657 OHWSWVASYSSUAZ-OAQYLSRUSA-N 481.614 4.482 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@]2(CC(=O)O)CC(c3ccc(OCc4ccccc4)cc3)=NO2)cc1 8994729 RFXRAUSTVHXMSK-HHHXNRCGSA-N 472.497 4.445 0 40 JIAB COc1ccc2cc([C@@H]3CC(c4ccc(OC)c(OC)c4)=NN3S(C)(=O)=O)c(Cl)nc2c1 9075565 XIXHDUBFPRJABY-IBGZPJMESA-N 475.954 4.025 0 40 JIAB Cc1cc(C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)c(C)n1[C@@H]1CCS(=O)(=O)C1 9174205 LDGTWAXISGAVIA-CQSZACIVSA-N 483.537 4.402 0 40 JIAB O=C(C[C@@]12CSc3[nH]c(=O)sc3[C@@H]1c1ccccc1OC2=O)Nc1ccc(Cl)cc1 9244795 NLLAZCITVFNIEJ-HRAATJIYSA-N 458.948 4.262 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccccc2)cc1 9295185 HWMAHYRXUJWDGX-XZOQPEGZSA-N 473.558 4.264 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc2cc(Br)ccc2c1 9443503 ISPHLPJXUGLVGA-UHFFFAOYSA-N 477.380 4.179 0 40 JIAB CCc1ccc(-n2c(SCC(=O)NCCc3ccc(F)cc3)nnc2-c2ccncc2)cc1 9506743 KEPZQCXLRXKLQA-UHFFFAOYSA-N 461.566 4.482 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)NC[C@@H]1COc2ccccc2O1 9546610 PZKCCBQOAAVZGB-OAQYLSRUSA-N 490.560 4.046 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc(N2CCCC2=O)cc1 9548668 ISQQYYLFPPMMRG-UHFFFAOYSA-N 488.548 4.326 0 40 JIAB O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9715585 OQJHUVUDRMITSS-UHFFFAOYSA-N 476.042 4.161 0 40 JIAB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc(Br)c1O 9762986 SHQSHJPLXLPSSZ-IBGZPJMESA-N 474.355 4.437 0 40 JIAB Cc1ccc(C)c(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(C)c(C)c2)C(=O)CS3(=O)=O)c1 10273680 FPFCFHUIKOQXMJ-HHHXNRCGSA-N 474.582 4.081 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1cc2c(cc1Cl)OCCO2 10983026 OLJPPAVMUPPRMI-UHFFFAOYSA-N 485.997 4.413 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)c(C)ccc2s1 12140898 KZIFSEJMBNIOQB-UHFFFAOYSA-N 473.664 4.452 0 40 JIAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)CCC)cc1C 12180465 ISHHEEPNZDOOGK-UHFFFAOYSA-N 466.625 4.077 0 40 JIAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2s1 12342186 SVRNZAXZPXHJFP-UHFFFAOYSA-N 486.663 4.069 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 12420836 WBGQSGUAQFXCHZ-QFIPXVFZSA-N 450.292 4.335 0 40 JIAB COc1ccc2[nH]cc([C@@H](O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c2c1 12437038 ZZFLEMPMVQJSPH-SVBPBHIXSA-N 481.552 4.106 0 40 JIAB biogenic COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=S)N[C@H]1c1cc(OC)c(OC)c(OC)c1 12554408 IQIZZJLEELYUHQ-NRFANRHFSA-N 456.564 4.212 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1ccc(OC)c(OC)c1OC 12557858 MZAAKBPEEVCXSX-IBGZPJMESA-N 460.527 4.043 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)c(F)c2F)c1 12605178 LQPNOQUFIYJPTK-UHFFFAOYSA-N 486.493 4.023 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC(C)CC3)c(=O)cc1[C@@H](NC(C)=O)CC2 12662734 RFLWTFICDUSZFP-NRFANRHFSA-N 466.578 4.099 0 40 JIAB biogenic O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12679102 RTSONXMJQZEOQL-HSZRJFAPSA-N 487.672 4.180 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccs1 12688378 CFCPPBBVLDIXJW-QFIPXVFZSA-N 472.570 4.336 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(CCc3ccccc3)Cc3cccs3)CC2)cc1 12794018 KHTBMMXYALGPPM-UHFFFAOYSA-N 498.670 4.429 0 40 JIAB COc1cc2c(cc1OC)CN(Cc1nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]1)CC2 12903052 UGSLFAWSPVGMFL-UHFFFAOYSA-N 451.523 4.366 0 40 JIAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2c(-c3cccs3)csc2n1 13038361 CJGVXHBSHWSZLF-NSHDSACASA-N 490.657 4.495 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 13149585 YLRLKJFTSIYJJA-UHFFFAOYSA-N 494.507 4.085 0 40 JIAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 13163412 DEYDLBRLASMZJC-MOPGFXCFSA-N 452.576 4.158 0 40 JIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)s1 13415862 NQSJDZWLYJTDAI-GOSISDBHSA-N 481.603 4.284 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)cc1 13502502 IZVMFWZPJUZGIK-SANMLTNESA-N 471.561 4.162 0 40 JIAB COCCn1nnnc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(Cl)ccc2C)CC1 13561833 VKEHFCWXWPAJNG-OAQYLSRUSA-N 494.949 4.212 0 40 JIAB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1OC 13567574 BDBMYWZMASFIQZ-OAHLLOKOSA-N 463.408 4.063 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)CC1 14153378 PTHVGDNAEFWLCD-UHFFFAOYSA-N 478.998 4.173 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2)C[C@@H](C)O1 15646761 HIBUZQALIFNYTA-LZJOCLMNSA-N 485.631 4.072 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1Br 16226732 BELCQSNDRJIPJJ-UHFFFAOYSA-N 491.148 4.189 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)c(O)n2)sc2c1CCCC2 16777231 HUZXYQHCSTZCPR-UHFFFAOYSA-N 484.603 4.016 0 40 JIAB CCn1cc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 16839144 LNHFTAIWONPIBH-UHFFFAOYSA-N 491.595 4.270 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 16842129 BDIUQWVVGQDOJV-UHFFFAOYSA-N 480.524 4.133 0 40 JIAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 18195323 UEPDSFGURQKYRC-CUDHKJQZSA-N 451.500 4.172 0 40 JIAB COc1ccc(-c2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19943518 CDGBGYJEUVDSPO-UHFFFAOYSA-N 452.558 4.357 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1 20018297 MAJIZKCVESLLJY-INIZCTEOSA-N 450.988 4.017 0 40 JIAB COc1cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc(OC)c1 21156861 QUKLPASQYRCMKI-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSCC(=O)Nc1cccc(C)c1 21924275 YGHWYEQYMJCDCO-UHFFFAOYSA-N 467.513 4.173 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccccc2)Cc2ccccc2)c1 22230023 XVOVKPRWLVFMEY-VWLOTQADSA-N 478.614 4.386 0 40 JIAB CSc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 22231205 GADNLGXAHFQRMA-UHFFFAOYSA-N 456.589 4.392 0 40 JIAB CCOc1ccc(CC(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1 22905316 MDINVOLCICPXPS-UHFFFAOYSA-N 457.571 4.132 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)c2cccc(NC(=O)c3cccs3)c2)c1C 23070131 HEJQGEMVPROPLZ-UHFFFAOYSA-N 454.548 4.495 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)c2cccc(OCc3cn4ccccc4n3)c2)C1 23423567 AQPIJPFYJZTLDK-OAQYLSRUSA-N 454.530 4.404 0 40 JIAB CCn1c(=O)n(CCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c2ccccc21 24698910 YNBRGGCDEVAKLH-UHFFFAOYSA-N 463.559 4.279 0 40 JIAB Cc1cccc(N2CCN(CCCNC(=O)c3sc(COc4ccc(F)cc4)nc3C)CC2)c1 24812869 OCLDWFWLXRISAC-UHFFFAOYSA-N 482.625 4.420 0 40 JIAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1OC 27019257 ADWAQVYIGFPBMJ-OAQYLSRUSA-N 459.502 4.090 0 40 JIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 30757164 POHLYIHLGSXUTF-NRFANRHFSA-N 460.596 4.283 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)CC1 32324429 JZSGUBDFGKQECO-UHFFFAOYSA-N 472.954 4.065 0 40 JIAB CCCCCn1c(SCC(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)nc2ccccc21 32745164 MBOPZVYJGROXQQ-UHFFFAOYSA-N 490.651 4.216 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@H](O)CO[C@H]1CCCc2ccccc21)NCc1ccc(F)cc1 32888296 WZRGDAQADOECRL-HOFKKMOUSA-N 487.575 4.489 0 40 JIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCC[C@H](c2nnc3ccccn23)C1 32904411 MCDGVXWFPRKBKA-KRWDZBQOSA-N 455.547 4.058 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)c(C)c1 33614244 ROUGIJVVVREHRG-KRWDZBQOSA-N 465.413 4.414 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 33664543 HGWCJLJVMMWJOY-HNNXBMFYSA-N 499.449 4.436 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc3c(c1)OCO3)CC2 36447690 ONBPVXAAGLBNME-XMMPIXPASA-N 452.532 4.080 0 40 JIAB COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2=O)c1 40069576 FYHZPAQLMUAYRN-ICSRJNTNSA-N 487.556 4.186 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1 57594655 WBRCJMDDLGYERM-AREMUKBSSA-N 498.562 4.322 0 40 JIAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC 59176449 IEUDIMOIEVVDPP-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3nc(SCC(=O)NCc4ccco4)sc3c2)cc1 59489604 KPJLXVZJPGHBKQ-UHFFFAOYSA-N 473.601 4.407 0 40 JIAB C[C@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)c1ccc(F)cc1 67318686 AZNLPHCZUCZQSG-INIZCTEOSA-N 469.476 4.130 0 40 JIAB CCn1c(SCC(=O)c2ccc(OC)c(O)c2OC)nnc1-c1cc2cccc(OC)c2o1 72191447 VWDIQIXJKVHBRP-UHFFFAOYSA-N 469.519 4.418 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102236904 NZZDCBUBSAYBFJ-ZNAOMFPMSA-N 466.372 4.268 0 40 JIAB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)Nc5ccc6[nH]c(=O)[nH]c6c5)(C4)C2)C3)cc1 104578887 KOQFMKALKRZGTB-IIBVMAJTSA-N 459.546 4.185 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 107873109 ZAUBWWSYEMOHIK-CYBMUJFWSA-N 461.950 4.138 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)N1CCOCC1 195528591 PMZXNAUXNJQUOT-WAPOTWQKSA-N 488.629 4.333 0 40 JIAB C[C@H](NC(=O)C1CCN(Cc2ccc(Br)cc2)CC1)c1ccc2c(c1)OCCO2 222717008 GFIKQGVOLCUESJ-INIZCTEOSA-N 459.384 4.310 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 222885088 SJZLXCHAOPTTKR-XMMPIXPASA-N 450.966 4.277 0 40 JIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 222951281 ASONNZTZNQWTOH-IRXDYDNUSA-N 454.381 4.404 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCCCCC1 223605436 VRLTYTJLZQYMQJ-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 223916969 JCAIGVDPSGBMFO-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223971535 JTTIHBVAEDMTLB-ZEQRLZLVSA-N 463.607 4.282 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224102165 MYHHEGFTFSAHQT-HXUWFJFHSA-N 473.422 4.350 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 224394725 LVBGTTKEXDUQCI-FQEVSTJZSA-N 453.366 4.324 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2CCOC)cc1OC 225182507 QSFZSTCEUIYQKN-DNQXCXABSA-N 479.606 4.064 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 225218460 ILQJHJUUGNFFGP-AREMUKBSSA-N 478.614 4.225 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc(Cl)cc1F 225620239 KDTRWZRZHGKTTB-UHFFFAOYSA-N 472.991 4.144 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1C 226053897 HCQBFFKKMBZMNP-UHFFFAOYSA-N 495.439 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)c3ccc(C)c(C)c3)C2)cc1Cl 260742979 NHIOECKPWDRIGU-KRWDZBQOSA-N 450.988 4.029 0 40 JIAB C[C@H]1CN1P1(N2C[C@@H]2C)=NP(N2C[C@H]2C)(N2C[C@H]2C)=N[P@@](N2C[C@@H]2C)(N2C[C@H]2C)=N1 263632975 NGZPBOGBIKWFQY-AMXWMXESSA-N 471.471 4.063 0 40 JIAB O=C(Nc1cc2nc(O)[nH]c2cc1N1CCCCC1)c1cccc(I)c1 408526281 AQEAWFHBXGISSJ-UHFFFAOYSA-N 462.291 4.116 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1 408554074 BKKYGIFKKJYVMP-UHFFFAOYSA-N 455.020 4.146 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)Cc2ccccc2)cc1 408611089 QETTZJBBPVJNMD-OAQYLSRUSA-N 466.603 4.024 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccc(C)cc2)cc1 408613970 ZIAFATOWNMCCPR-NRFANRHFSA-N 466.603 4.336 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408619044 LIJYJKPNVOTYKS-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408643111 FOFHSPZFCUAMSJ-QZTJIDSGSA-N 487.339 4.193 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1cccc2ccccc12 408652362 CJKDKPBOBVMSLP-VXKWHMMOSA-N 456.498 4.315 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1C 408661836 DBOYIDGPQLILEG-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB O=C(CCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccc(Br)cc1 408664648 SCEQZDYRHRRQRT-UHFFFAOYSA-N 473.245 4.369 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1C 409339348 ULCIHHNIIFFXPU-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409358587 MAFNDQGVLBJRBR-CSKARUKUSA-N 490.416 4.491 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 409392705 TUGWAMWSENOTNE-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 519935715 JCQGASZBCVDMIA-OAQYLSRUSA-N 498.505 4.343 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)c1cccc(NC(=O)[C@H]3Cc4ccccc4O3)c1)c1ccccc1O2 519960290 PRIKDFCDVAWMRU-RPLLCQBOSA-N 497.595 4.347 0 40 JIAB O=C(NCc1ccccn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584099 RZOJTEHMPOEGKO-UHFFFAOYSA-N 486.616 4.477 0 40 JIAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2[C@H]3CCCC[C@H]23)Cc2ccc(Cl)cc21 643589471 TZYGTOPRCCCEKS-VXKWHMMOSA-N 476.061 4.198 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 895567 VRQPQSPQAHOYOH-HXUWFJFHSA-N 467.591 4.232 0 40 JIAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCCc2ccccc21 899913 HEFPQBGOQDAHEA-NRFANRHFSA-N 481.597 4.280 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)cc2c1 923784 MSFAKXHVPRJPAC-UHFFFAOYSA-N 480.517 4.095 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1cccs1 1103581 CVTPKGFLLPFLJI-JAORQVBISA-N 496.997 4.383 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccncc1 1376219 JUQVIHUIUHYTEC-MHZLTWQESA-N 494.555 4.073 0 40 JIAB C/C(NCc1ccc(C(F)(F)F)cc1)=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O 1407424 SKEBKABNGMSKHI-LFIBNONCSA-N 482.256 4.115 0 40 JIAB CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 1773476 MIUKSCAHYNNPKH-UHFFFAOYSA-N 457.552 4.452 0 40 JIAB O=C(NCc1ccccc1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785705 UNKDYDBKXNTWST-UHFFFAOYSA-N 459.933 4.090 0 40 JIAB Cc1oc2cc(OC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 2124130 SFVPEDPUMOTXDQ-AWEZNQCLSA-N 481.501 4.358 0 40 JIAB biogenic CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@@H](C)C2 2157085 RHFVCISMOVJBJZ-OWCLPIDISA-N 471.648 4.027 0 40 JIAB biogenic CCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2274918 SLLCDGVIRRTCFE-GOSISDBHSA-N 464.362 4.378 0 40 JIAB CC(=O)c1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2289781 PPMQYTOBDXAFGX-UHFFFAOYSA-N 479.496 4.017 0 40 JIAB COCCCn1c(N)c(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)c2nc3ccccc3nc21 2313584 JMSZNBMXPZPQEY-UHFFFAOYSA-N 493.589 4.182 0 40 JIAB COc1ccc(NC(=O)[C@H](CCSC)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 2328910 VRRPGQJMPPUFOZ-KRWDZBQOSA-N 453.347 4.358 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)CCNS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2334930 RGUBQTQLGNIODX-UHFFFAOYSA-N 477.966 4.371 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccc(N(C)C)c2)sc2c1CC[C@@H](C)C2 3315645 UWNDURQWIBMJJU-HUUCEWRRSA-N 458.580 4.300 0 40 JIAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCCCC2)cc1 3321408 RLFWOZKQMMFGNJ-MOSHPQCFSA-N 463.559 4.213 0 40 JIAB COc1ccc(N(CC(=O)N(c2ccccc2)C(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 3336784 DRPPAVLPODQCBP-UHFFFAOYSA-N 456.539 4.471 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)sc(C)c1C 3409536 PZKBUVFEQYYYKY-UHFFFAOYSA-N 455.319 4.083 0 40 JIAB CCc1cc2c(=O)n(Cc3ccccc3)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2s1 3447200 YJELBSPPNRSCHN-UHFFFAOYSA-N 490.610 4.146 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)N[C@@H](C)c1ccccc1 6193316 RKJHRDOFXDDGFG-IBGZPJMESA-N 496.677 4.325 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccccc2)s1 6860994 JKGXCCCYJUBGHF-UHFFFAOYSA-N 450.593 4.447 0 40 JIAB COc1cccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)c1 8451915 AVWAARJGOXGXKN-VPBXCIAMSA-N 452.510 4.079 0 40 JIAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCC[C@H]1c1nc2ccccc2s1 8776053 JNIMXMFACGVCID-FQEVSTJZSA-N 467.572 4.345 0 40 JIAB Cc1nc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc1C(=O)OCC(C)C 8845916 BGRVNCJJLUTYRT-UHFFFAOYSA-N 469.592 4.499 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)c(C)n1CCc1cccs1 8850125 DRQAEDLTMADPIA-XMMPIXPASA-N 453.539 4.198 0 40 JIAB Cc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc1 8852974 GUPDOGJHPKOYJA-UHFFFAOYSA-N 455.561 4.135 0 40 JIAB Cc1nc2cc(N[C@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2o1 9056175 AWHUPRKVMZLLCS-CQSZACIVSA-N 476.986 4.403 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9236751 KPTFAVPMLLIWDY-QZTJIDSGSA-N 474.384 4.064 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H]1CCSc2ccccc21 9245500 JDIFHSLLNFJXGH-OAQYLSRUSA-N 480.611 4.414 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2O)nnc1-c1cc(Br)ccc1O 9295583 RSRRDTKMYDCSHV-UHFFFAOYSA-N 463.357 4.178 0 40 JIAB Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 9381085 MJIXNFOEHPXVDI-UHFFFAOYSA-N 471.648 4.223 0 40 JIAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CN3CCCCC3)cc12 9444129 SXMMRJILNBBTNA-QFIPXVFZSA-N 450.579 4.400 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4c(C)nn(-c5ccccc5)c4C)C3=O)ccc2c1 9516878 FEKRTHKLFMTYBD-MUUNZHRXSA-N 497.555 4.057 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c3ccccc3n2)cc1 9562212 WZXNSXOQHHBDFY-UHFFFAOYSA-N 468.465 4.281 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccccc3F)ccc2Cl)c(C)c1 9587675 GTIRLQPJQJLUBQ-UHFFFAOYSA-N 489.956 4.265 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cn2)nnc1-c1ccccc1Br 9614801 CWCOAWLTUCPULE-UHFFFAOYSA-N 483.189 4.133 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1ccc(Cl)s1 9635177 ONBWAXAMFQRURG-QGZVFWFLSA-N 453.903 4.035 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 9715102 YXMBEFNEYZXJSI-UHFFFAOYSA-N 470.348 4.257 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C3CC3)n2C)cc1 9818488 CQNFSWQZVUMYSE-UHFFFAOYSA-N 451.552 4.074 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccccc1 9856771 KTNDZNQGAUIPAK-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(C)c1 9950859 MDPAUGADGRQFPD-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cccnc2)c1 10037364 MDBMKYRJZRZQRW-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB O=C(Nc1nc2c(s1)COc1ccccc1-2)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186911 STYVAIXSWDGUPC-UHFFFAOYSA-N 496.035 4.457 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1OC 10449875 IVTXCOPHRVHCKE-KRWDZBQOSA-N 466.559 4.120 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)ccc2OC)cc1 12036241 PRYWSACSDNSMBU-SFHVURJKSA-N 473.529 4.475 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)c(C)c1 12918971 KPVUSUFEALCQQW-UHFFFAOYSA-N 486.494 4.196 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)cc1 12987395 VJKRTVLGMNSKKJ-HSZRJFAPSA-N 488.606 4.202 0 40 JIAB COc1cc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)cc(OC)c1OC 13026118 UXGDUCRDIAZOET-HSZRJFAPSA-N 482.533 4.341 0 40 JIAB CCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1 13038465 KXXVCXJJHOFEBK-RPBOFIJWSA-N 466.541 4.462 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)nnc1-c1cccc(C)c1 13128825 ABMXMNLUUINYHV-UHFFFAOYSA-N 494.646 4.451 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500391 SFVVUAOOIGZPKR-UPVQGACJSA-N 464.614 4.316 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3ccccc3F)c3nnnn3Cc3cccs3)CC2)c1C 13505341 WSCLJYXBGODLII-DEOSSOPVSA-N 462.598 4.450 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(C1CC(C)(C)NC(C)(C)C1)C3 13625068 SVQYWJRHWMESSW-UHFFFAOYSA-N 470.610 4.367 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 13944743 XPUGSIFJVOYZGN-GOSISDBHSA-N 467.953 4.418 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 16903047 BBOVCJAFAYZIMD-IFMALSPDSA-N 471.557 4.314 0 40 JIAB CCC[C@@H](C)NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1 19856539 QAVMKQSLNYUKCU-MRXNPFEDSA-N 483.428 4.348 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868178 ANUTXEKXXSHUSV-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccccc2C)cc1 19898579 QQYQMUXWNPHRFJ-HSZRJFAPSA-N 471.513 4.168 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c2ccccc2S1 22358687 OROQZPMNNPZFRZ-SFHVURJKSA-N 480.659 4.472 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1C 22539577 XGPZHVOIIGNSMF-BWKNWUBXSA-N 450.604 4.379 0 40 JIAB COC(=O)c1c(NC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)sc(C)c1C 22924664 CDRZULRSCBPNMD-UHFFFAOYSA-N 477.630 4.497 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](C)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22931375 OCUWPUSBQQSEOT-IBGZPJMESA-N 450.608 4.272 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1 23920901 CTAIYKBROQLLPX-IBGZPJMESA-N 477.634 4.446 0 40 JIAB Cc1c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cccc1C(=O)N1CCc2sccc2C1 24434908 WTQRVGLTOSOUFB-UHFFFAOYSA-N 495.626 4.183 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2ccc(F)cc2)n1 27580091 XDULPBTVDVRTNY-UHFFFAOYSA-N 498.511 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1OC 28208980 TUJUAPIMUCJFRR-UHFFFAOYSA-N 474.604 4.370 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1NC[C@H](O)c1ccc(Cl)cc1)c1ccccc1 30859865 AJGWBLAMMSIOEA-FQEVSTJZSA-N 454.939 4.230 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccc(F)cc2)cc1 30869178 DRGWWMZFRUJWLC-UHFFFAOYSA-N 486.565 4.087 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C)c(C)c3)ncc2S1(=O)=O 33039616 SUGWLIQHPQKEJG-UHFFFAOYSA-N 454.577 4.020 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]2C1 33733980 DXSZBUJOEPTEGZ-XGRCMKMKSA-N 478.932 4.144 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1cccc(F)c1 33784397 FNEIQUWDZCSSMQ-HYARGMPZSA-N 484.549 4.462 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)NCCNc1ncccc1C(F)(F)F 40152058 TUQJTXAFMDHDGR-UHFFFAOYSA-N 455.843 4.288 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41089787 OZLGESSMBWQZQO-UHFFFAOYSA-N 495.967 4.339 0 40 JIAB COc1cccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccccc4)no3)CC2)c1 49006484 OTPKDNDMMZSFTP-UHFFFAOYSA-N 469.545 4.340 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)N1CCc2ccccc21 57426126 AMDFSOJKFKEVTD-UHFFFAOYSA-N 451.548 4.327 0 40 JIAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@@H](C)C1 61943429 NFKKQRXPRCWNGP-INIZCTEOSA-N 454.958 4.066 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985694 ODNRKYQRGXRDDD-JOCHJYFZSA-N 472.950 4.334 0 40 JIAB C[C@H](C(=O)NCc1ccccc1-c1ccc(Cn2cccn2)cc1)S(=O)(=O)c1ccc(F)cc1 65591479 YYTKUWKGNSPONO-LJQANCHMSA-N 477.561 4.216 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21)Nc1cc(Cl)cc(Cl)c1 67218716 OVXXRMHCLTVUOQ-UHFFFAOYSA-N 480.398 4.474 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5Cl)CC4)ccn3n2)cc1C 67262289 QSGALZNXQSYNHX-UHFFFAOYSA-N 490.007 4.172 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccccc5F)CC4)nccn3n2)cc1 67290490 USQIXSCGHVTIRE-UHFFFAOYSA-N 491.592 4.375 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccnc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)n1 72203538 SSPZFHMZZISELB-ROUUACIJSA-N 478.590 4.033 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCC(c4nnc5ccccn45)CC3)s2)cc1OC 95474697 GPGFDCJGNCEJLH-UHFFFAOYSA-N 463.563 4.198 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4nc(O)sc4[C@H](/C=C/c4ccccc4)[C@H]3C2=O)cc1 100706839 ZMQQRZMQHIJBJC-VCSZLZCLSA-N 492.578 4.486 0 40 JIAB CCc1ccc(N2C(=O)C[C@H]([C@@H]3C=C(C)[C@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@@H]4C3)C2=O)cc1 103746795 SEMPIQOWRUHQLC-UCRVAIAZSA-N 470.569 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(C)c3C)cc2)cc1OC 107581105 DXRBGOZCXTWLIQ-UHFFFAOYSA-N 454.548 4.398 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 108266422 SPBONKPFSQDAFP-CYBMUJFWSA-N 461.950 4.138 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1C 138897183 LAQJAQRDWLVYBP-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 223046264 DWCBOXJZBKFUBP-SFHVURJKSA-N 467.791 4.343 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223251572 CFYQSFCIFNQVOC-GOTSBHOMSA-N 464.591 4.052 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)cc1 223264040 VXVUSSSOIKSHRS-HHHXNRCGSA-N 474.601 4.413 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223347572 SHSJZDKQGCEOQF-QFIPXVFZSA-N 477.001 4.458 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(CC)cc1)S(=O)(=O)c1ccccc1 223490723 QJVSSSNCIYOHJW-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1C 223776548 OZKWZYNZRVUONG-SANMLTNESA-N 474.601 4.467 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 223994639 KWEZFUFQBUMMOS-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224670488 USDKUBNFFCKQKP-JOCHJYFZSA-N 499.677 4.099 0 40 JIAB COc1ccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 225291889 UOBPBLNNRHJFKK-UHFFFAOYSA-N 478.492 4.226 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225473586 QCAXDDSNSAYSEY-CQSZACIVSA-N 463.050 4.123 0 40 JIAB S=C(NCC1(c2cccc(Cl)c2)CCOCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225999637 RYNPWFVGYPCVDO-UHFFFAOYSA-N 466.438 4.418 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12 229878645 BRHCYBCSCYNYAA-DXHZJSNDSA-N 473.566 4.269 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCCCC1 257200318 ACVWHJYNZGYOFT-VWLOTQADSA-N 474.598 4.078 0 40 JIAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cccc(Cl)c2OCC(=O)O)C1 257236050 HAOUETLAJSJVGB-YCRNBWNJSA-N 482.360 4.307 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3sc4ncnc(O)c4c3C)C2)o1 257312859 UPVZIMPVEROPQR-MRXNPFEDSA-N 464.547 4.313 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260947499 WCGGGSJUFODDFL-OYHNWAKOSA-N 450.551 4.266 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OC)c(Cl)c2)CC1 408560353 ORQDEQBOLUPTDJ-UHFFFAOYSA-N 487.405 4.440 0 40 JIAB CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408636851 UXXKFARZTGNGBQ-UHFFFAOYSA-N 482.602 4.274 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@H]2C1 408653273 FKIWRDXNDLQIFR-XGRCMKMKSA-N 478.932 4.144 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 408667712 JWAOGRLKCPHIEV-KRWDZBQOSA-N 462.468 4.365 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)cc1 408669548 WLRUSTHYIZAXQZ-IBGZPJMESA-N 474.513 4.331 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@H]21 408672996 WBCSIFJTSUFIEH-LCSKGXRCSA-N 478.932 4.000 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408674971 OAHQXDLKPXZBJL-UHFFFAOYSA-N 482.558 4.217 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)NCc2ccccc2)c1C 409109450 FBZAKBUNEBFWMC-UHFFFAOYSA-N 466.515 4.144 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)sc2c1CCCC2 409138199 ZLGAEWYJGVPSGS-UHFFFAOYSA-N 486.615 4.362 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3OC)C2=O)cc1 409176268 ZNQCVOSKWMMOPA-LICLKQGHSA-N 477.336 4.141 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc2c(c1)OCCO2 409199586 PGDAQFXITCLKKF-RQZCQDPDSA-N 465.314 4.440 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C1=O 409228671 CJSHHQFXCMNFLF-LDADJPATSA-N 462.287 4.173 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)cc2)C1=O 409236571 SWKVZXTXYFALCA-BUVRLJJBSA-N 499.523 4.058 0 40 JIAB COc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409328748 ALAFCFNJVILBNC-NRFANRHFSA-N 452.580 4.234 0 40 JIAB COc1ccc(NC(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1OCc1ccc2ccccc2n1 590340574 BMUDLCHXAJNKNS-UHFFFAOYSA-N 489.576 4.188 0 40 JIAB Cc1c(Cl)cccc1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556135 NYHKNJXANQJHQM-YIXXDRMTSA-N 475.976 4.081 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3ccc(F)c(c3)OCCN(Cc3cccc(C)n3)CCCC[C@H]12 2037985273 DKGADBPBXVWHHW-DNQXCXABSA-N 455.574 4.214 0 40 JIAB O=C(CCCCCO)Oc1ccc(-c2coc3cc(OC(=O)CCCCCO)ccc3c2=O)cc1 2060990668 VKJBZRXTPJEJKN-UHFFFAOYSA-N 482.529 4.376 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)c(C)oc3c2)cc1 634498 BJOGOJMUNVHOEL-UHFFFAOYSA-N 495.528 4.490 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1OC 866068 MEFSUWZHYRIRCN-YJBOKZPZSA-N 450.417 4.084 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 925677 SAJUEQUZAIKWTG-UHFFFAOYSA-N 458.566 4.149 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C1CCCCC1)OCO3 1375780 LTXDMEKAKZOGKY-UHFFFAOYSA-N 464.570 4.083 0 40 JIAB COCCOCC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1777134 PMIZDHARGVIZMW-UHFFFAOYSA-N 452.381 4.481 0 40 JIAB Cc1ccc(C(=O)NC2CCCCC2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953957 IOJXEYKSWJTDDQ-UHFFFAOYSA-N 451.954 4.489 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2096188 WPDPLFIXFNZROR-NRFANRHFSA-N 457.548 4.161 0 40 JIAB biogenic O=C(NCCCCCCCNC(=O)c1cc2ccccc2oc1=O)c1cc2ccccc2oc1=O 2108046 LYIZGRIYLJCWOE-UHFFFAOYSA-N 474.513 4.010 0 40 JIAB Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc(OCc3ccccc3)ccc12 2111631 RSBLEVQCACWQDW-LYZGTLIUSA-N 461.558 4.377 0 40 JIAB biogenic COc1ccc(OCC(=O)Nc2ccc(Cl)cc2NC(=O)COc2ccc(OC)cc2)cc1 3213618 AVAQQYJOGAZGLM-UHFFFAOYSA-N 470.909 4.392 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2C)cc1 3216492 SGISMSXGMVVUQQ-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB O=c1[nH]c(CSc2nc3ccccc3c(=O)n2Cc2ccco2)nc2sc3c(c12)CCC3 3445064 BTVUNXHNDSADQB-UHFFFAOYSA-N 462.556 4.117 0 40 JIAB CCN(CC)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 4089275 QXURITDFRPSJCT-UHFFFAOYSA-N 453.349 4.264 0 40 JIAB Brc1ccc2c(c1)OCCOCCOc1ccc(Br)cc1OCCO2 4257040 RVLFCVGICLUQQX-UHFFFAOYSA-N 474.145 4.457 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3C)cc2Cl)CC1 5946056 UKNANVZYNMKFCQ-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6410071 OYUOSKHJKQDLII-SHQCIBLASA-N 498.631 4.046 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8719195 DICLVDWBJPMGJB-XNTDXEJSSA-N 489.956 4.201 0 40 JIAB COc1cc([C@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc(OC)c1OC 8722571 CGMGEOIKMQRWDI-QHCPKHFHSA-N 465.575 4.186 0 40 JIAB O=C1C[C@@H](c2ccccc2O)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21 8758914 DFNQEXZWUAIQLN-INIZCTEOSA-N 468.479 4.440 0 40 JIAB Cc1cc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1C 8915630 GLTPMHRGUXPZAQ-NRFANRHFSA-N 467.587 4.363 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 9066856 JSXYQPWDIDSRRJ-WBADGQHESA-N 455.901 4.102 0 40 JIAB C[C@@H](Sc1nc2scc(-c3cccs3)c2c(=O)[nH]1)C(=O)NC(=O)NC1CCCCC1 9154023 LFFZWSUJOBZNIQ-LLVKDONJSA-N 462.622 4.352 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1[C@H](C)NC(=O)c1ccccc1 9262619 WSCHCAZKKJSGGX-AWEZNQCLSA-N 488.411 4.282 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9302365 BREHBVLEEMIBIX-GFCCVEGCSA-N 479.031 4.247 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 9349409 CABJWTXAQWIWRB-UHFFFAOYSA-N 495.996 4.266 0 40 JIAB Cc1cc(C)cc(C(=O)NCCn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)c1 9394596 RPNCEKFIHAEJPN-NRFANRHFSA-N 465.619 4.075 0 40 JIAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)Nc2cccc3ccccc23)C1=O 9491498 SIDCLJSBCYTRHQ-QFIPXVFZSA-N 452.308 4.008 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCCC3=O)n2-c2ccccc2C(C)C)cc1 9507809 ZFBDAOISXALXGN-UHFFFAOYSA-N 450.564 4.307 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)n(-c2ccccc2)n1 9633512 HRBKSAMJDCMLJW-UHFFFAOYSA-N 477.952 4.491 0 40 JIAB COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc(OC)c(OC)c4)ccc3n2)cc1 9712871 HPRSGVMGBXLNNI-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Cl)n2-n2cccc2)cc1 9737985 ZGEAZZPZMVHNKE-UHFFFAOYSA-N 453.955 4.375 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 10110496 KLVCPXMATSPXBN-UHFFFAOYSA-N 466.603 4.089 0 40 JIAB CCOc1ccc(-c2nnc(O)c3c2[C@@H](c2ccc(Cl)cc2Cl)n2nnnc2N3)cc1 10296000 ASMQCAJHRAJHCZ-GOSISDBHSA-N 456.293 4.236 0 40 JIAB COCCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nc2ccccc21 11490308 UGVJVGZOWRCJAI-DEOSSOPVSA-N 469.607 4.450 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 11614761 DKPWMFMCIWFAOK-DEOSSOPVSA-N 464.562 4.396 0 40 JIAB C[C@@H](OC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1)C(=O)NC(=O)NC1CC1 12475486 ROBNPOPGLSKOPF-OAHLLOKOSA-N 465.531 4.065 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CNC(=O)c1cccs1 12490449 RTGVIQNTACZCOO-HSZRJFAPSA-N 463.603 4.163 0 40 JIAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)NCc1ccccc1CN1CCOCC1 12547665 KMPHUWPPBLQGRU-UHFFFAOYSA-N 471.026 4.075 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)cc1 12548469 LYGSJWGAANRHEI-UHFFFAOYSA-N 456.951 4.316 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)[C@@H]1COc2ccccc2C1 12554481 DCWOYBBLLZUFLW-NRFANRHFSA-N 483.634 4.041 0 40 JIAB COc1cc(C(=O)OCC(=O)c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 12688554 WDJCKJSUPRINJL-UHFFFAOYSA-N 455.413 4.031 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)S1 12995102 ZOVXNPVBZTZGEB-BSMLIHBTSA-N 482.650 4.054 0 40 JIAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)C1=O 13027259 VQOJIJQOXGTNNG-NRFANRHFSA-N 474.380 4.259 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030965 JUWPQCMBXYOAKC-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)C1CC1 13032691 YGTWQLHCSHVOGR-RUZDIDTESA-N 470.577 4.017 0 40 JIAB O=C(Oc1cccc(Cl)c1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 13040760 GQJDQFSUIJSYFM-UHFFFAOYSA-N 486.373 4.161 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1OC 13567372 SGJXJPLKCLUZLX-OAHLLOKOSA-N 457.939 4.207 0 40 JIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1 14242394 BOQZENCNPCTNJD-UHFFFAOYSA-N 471.604 4.457 0 40 JIAB Cc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2ccccc2)cc1 14577244 GSENYZAUBPEDDD-DEOSSOPVSA-N 485.005 4.189 0 40 JIAB Cc1c(C(=O)N2CCN([C@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 14953292 RICQQFODQNPJDD-QHCPKHFHSA-N 496.590 4.092 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1 15009080 XKZIQPWVPMYGPD-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB CCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 15180658 JEEOHBJFEDLZEV-INIZCTEOSA-N 478.998 4.261 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16009648 ATWWDPFSYDNMEL-XQNUDUSMSA-N 490.774 4.386 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1sc3nc4n(c(=O)c3c1C)CCCCC4)O[C@H](C)C2 16303179 VXEITPDUBNUSPJ-CYBMUJFWSA-N 453.564 4.467 0 40 JIAB COc1cccc(-c2nn(CC(=O)Nc3ccc(OC(F)F)cc3)c(=S)n2-n2cccc2)c1 16778093 XJZKYGGSGDHVPH-UHFFFAOYSA-N 471.489 4.443 0 40 JIAB COc1ccc(-c2noc(-c3ccc(CS(=O)(=O)Cc4cccc(C)c4)o3)n2)cc1OC 16843733 MRQJDEQBLRFDQO-UHFFFAOYSA-N 454.504 4.437 0 40 JIAB CCc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1 16845564 ZIXNKTZGADJBFG-UHFFFAOYSA-N 497.686 4.368 0 40 JIAB Cc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902829 OPCKSMXREBPHDQ-SIKLNZKXSA-N 459.521 4.444 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1OC 19820694 ARYWPBOUMWBIEI-DQEYMECFSA-N 469.541 4.403 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 19820838 YLAKESDQMPJHCE-DNQXCXABSA-N 455.514 4.366 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)c(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19973213 BVGDZXSLWBMOEP-AREMUKBSSA-N 499.663 4.415 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)Nc1ccc(F)cc1 20574127 JHKDEANFVISKHX-XMMPIXPASA-N 481.936 4.397 0 40 JIAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)/C=C/c3ccccc3)cc(=O)n21 21525756 NUKPWSNVPNPKLR-OUKQBFOZSA-N 459.575 4.491 0 40 JIAB Cc1sc2nc(CN3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)[nH]c(=O)c2c1C 22056598 MZFVTLABQVFSIW-UHFFFAOYSA-N 487.629 4.025 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)cc2)cc1Br 22278767 BZWGJNURHRHKRW-UHFFFAOYSA-N 495.439 4.410 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(F)cc2)cc1 22369843 VERFJCPXWXTICY-DEOSSOPVSA-N 468.550 4.223 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(F)cc2)C1 22536556 AJHCZVOANIUSQD-DOTOQJQBSA-N 468.978 4.156 0 40 JIAB CCOC(=O)c1sc2ncnc(NCCNC(=O)c3ccc(C(F)(F)F)cc3)c2c1C 22956998 KLDKVHCIXWUPQS-UHFFFAOYSA-N 452.458 4.037 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 23908341 LZIRCEOXJDOTDZ-VWLOTQADSA-N 463.921 4.325 0 40 JIAB Cc1ccccc1CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 24001816 VNYHYTIFBNQDMH-UHFFFAOYSA-N 497.705 4.038 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2cc1C 25650507 CBOHBGAQDFNLQP-MRXNPFEDSA-N 481.979 4.021 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)c1 26090584 PBPUSYXHUZVJSC-UHFFFAOYSA-N 450.545 4.136 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1 26214267 KFEZBAVFXZJRQY-UHFFFAOYSA-N 453.539 4.321 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(F)c(C(N)=O)c3)cc2)cc1 33063927 GBYSRXFYQKCHQM-UHFFFAOYSA-N 469.538 4.275 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)Nc1ccccc1F 33265053 CUZCDSLHHNOEPP-UHFFFAOYSA-N 450.495 4.265 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccccc1Oc1ccccc1 33784394 DHVZBBXRRJLFOU-UHFFFAOYSA-N 454.548 4.492 0 40 JIAB CC1CCN(C(=O)CSc2nc(NCc3ccc4c(c3)OCO4)c3ccccc3n2)CC1 34138653 YITVONBVGMJLSF-UHFFFAOYSA-N 450.564 4.321 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)c1cccnc1)CC2 35313442 SSNUUCFBIBUWBA-VWLOTQADSA-N 455.514 4.037 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c12 36701928 AKJXTRFDYHQFRR-QILLFSRXSA-N 472.636 4.136 0 40 JIAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCN(c5ccccc5F)CC4)s3)c2C)cc1 38487645 ODKRYMJODJDPHM-UHFFFAOYSA-N 476.581 4.418 0 40 JIAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1 40052332 IQDPGNSQSBQCKG-UHFFFAOYSA-N 450.897 4.308 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 44899864 NVYABFOKAVXBHW-ZJSXRUAMSA-N 450.560 4.052 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 44901902 QHMHNLVOTWJLHL-LJQANCHMSA-N 482.602 4.469 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)c1cc(C)ccc1O2 49508559 FEVLTVBYSICMKO-UHFFFAOYSA-N 458.517 4.026 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)n(Cc3ccco3)c(=O)c21 64817483 SBLZJOBJJIMAOS-UHFFFAOYSA-N 475.933 4.086 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccccc4F)CC3)c2c1=O 65113509 KDBUQDQTEARHRY-UHFFFAOYSA-N 487.579 4.153 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc(F)cc1Cl 67219031 HVIRUDGTIJEOML-UHFFFAOYSA-N 499.289 4.298 0 40 JIAB Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 67235257 OIHXJXUNPSETLI-UHFFFAOYSA-N 490.869 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)c2ccc(CN3CCC(NC(=O)c4occc4C)CC3)cc2)cc1 69924465 HIUUJFDRHXYHPW-UHFFFAOYSA-N 452.576 4.124 0 40 JIAB O=C1N[C@](Nc2nc3ccc(OC(F)(F)F)cc3s2)(C(F)(F)F)C(=O)N1Cc1cccnc1 96231152 UQCINMYGRCYZLV-INIZCTEOSA-N 491.373 4.012 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C1 100837239 CNFLIWDNRCUDEL-OFDQQQBESA-N 478.039 4.301 0 40 JIAB O=C1[C@H]2CCCC[C@@H]2C(=O)N1CCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 102674129 DVYZLDXKPREVAD-PMACEKPBSA-N 484.984 4.227 0 40 JIAB CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2cc3ccccc3nc2O)sc(C)c1C 102997183 WQIYOBDDONBITM-IBGZPJMESA-N 496.614 4.227 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)OC)C[C@@H]1C[C@H]3O 123339495 RFZCMKPXTUDQSE-AURZJEBGSA-N 480.642 4.328 0 40 JIAB Cc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl 138599176 OUOSNKMMMYVUBC-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB O=C(O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O 214321119 YIPDHVFIKYFOIW-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(F)cc3)cc2)cc1 222706065 JFTCOJXOEMBRMC-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 222850897 OCUNMEPOBMVAPO-DEOSSOPVSA-N 468.575 4.458 0 40 JIAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 222906776 NDIVLOGNKJIBJY-KRWDZBQOSA-N 469.379 4.187 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223194228 NSJHAFZCKGBLGC-IAGOWNOFSA-N 489.410 4.442 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1OC 223227210 LODLDRNADPNGHE-WOHXKIKESA-N 476.529 4.486 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223666136 NZHBEHRJQYVLBS-JOCHJYFZSA-N 470.610 4.367 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 224057604 WFEWNYOOMWLFGK-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224497546 SETGENATYSCXMJ-SANMLTNESA-N 494.613 4.099 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 224582098 QZHJGAWKIDBJRS-NRFANRHFSA-N 477.399 4.088 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)s2)cc1 224582851 JZGNPHBKVJHZAX-UHFFFAOYSA-N 482.562 4.487 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)s1 224725523 JFOIMROTBKNAEN-UHFFFAOYSA-N 468.651 4.425 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 225077990 RLLXKAFTMFMNBJ-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 225228691 CDFKOLMPQABTJZ-KRWDZBQOSA-N 489.410 4.444 0 40 JIAB C[C@H](NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1)c1ccccc1 225958391 XWGDQIOHUWCQHE-INIZCTEOSA-N 451.625 4.456 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccccc2F)cc1 226022096 WWYOUZLIMBYHEE-IBGZPJMESA-N 452.551 4.303 0 40 JIAB CC(C)(C)CNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 226066116 TUHQCTLKMRKLTM-UHFFFAOYSA-N 461.386 4.486 0 40 JIAB CC1=CN2[C@H]3C[C@@H](O[C@@H]2NC1=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O3 245189506 MGEBAZCXJNKAQZ-IYOUEGCASA-N 468.553 4.128 0 40 JIAB Cc1nn(C)cc1NC(=O)CN1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257252764 JWBPNFTXEWHJDB-NRFANRHFSA-N 468.005 4.071 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccccc3OCC(=O)O)CC2)C[C@H]1Cc1ccccc1 257284381 PCLKXNXYOYFNLY-XMMPIXPASA-N 464.606 4.232 0 40 JIAB COc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccc(-c5cncnc5)nc4)C3)n2)c1 257335919 YMLDDNXDDZAVSH-LJQANCHMSA-N 468.517 4.149 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)ccc3C)Oc3cc(C)ccc32)cc1 260888136 IAVOZWHLJBLUPS-AREMUKBSSA-N 494.613 4.072 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c1C 408547847 NWRMPHVNBVXQCQ-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1 408557897 OQLMTJCOJFEMQK-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408584299 NXIDWUWCBAIGID-INIZCTEOSA-N 486.977 4.194 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(F)(F)F)CC1 408586850 CERFSEQNJRSJIZ-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB O=C(Nc1ccccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408591011 HUBDYLSEDZCWQU-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 408622287 BTFVEVRFCXAWOS-OAHLLOKOSA-N 452.960 4.090 0 40 JIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C/[C@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)o1 408633051 LEXDRWDKACOLRL-CLXYIWAZSA-N 484.921 4.498 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408647572 JMAJWNAMHXFTQL-KPFFTGBYSA-N 450.922 4.310 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660861 LSMQQJCQJFKIKT-JTRNISLESA-N 486.568 4.106 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1C 408667126 QDBSGSZDQVLPOB-FQWSXGTCSA-N 474.557 4.188 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 408926707 WHGYGUYZUHRZEP-NTUHNPAUSA-N 450.516 4.485 0 40 JIAB CCCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409336425 SJTUUUXPRDIJRP-UHFFFAOYSA-N 467.429 4.255 0 40 JIAB CC(=O)N1CCCCCCCN(C(=O)c2noc3c2CCCCC3)Cc2ccc(CO)cc21 643589706 YBMJIEXXDFYPLQ-UHFFFAOYSA-N 453.583 4.395 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1)c1ccccc1Br 940916 LIPYWRJINZEDAS-UHFFFAOYSA-N 461.122 4.181 0 40 JIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359592 RSIXQTHYAPPBTA-AWEZNQCLSA-N 455.433 4.463 0 40 JIAB Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)CSC2=NCCN2)CCCCC1 1409264 ONHGVMXMPNYGQN-UHFFFAOYSA-N 468.623 4.259 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc(C(=O)OCC)c1 1896179 COPSVTSKPBYOKF-UHFFFAOYSA-N 473.576 4.392 0 40 JIAB CCCCn1c(N)c(-c2nc(-c3ccccc3)c(C(=O)c3cc(F)ccc3F)s2)c(=O)n(C)c1=O 2659389 BMVBSIDXHQGUIR-UHFFFAOYSA-N 496.539 4.229 0 40 JIAB Cc1ccc(Cn2cc(-n3c(S)nnc3-c3c(Br)c(C(F)(F)F)nn3C)cn2)cc1 2809260 DIWISQQZSUWIMC-UHFFFAOYSA-N 498.332 4.291 0 40 JIAB O=C1c2ccccc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4ccccc4C3=O)c(O)c2)cc1O 3143028 MKNMKONIUYXWAS-UHFFFAOYSA-N 490.471 4.290 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC3CC3)nnc2-c2ccc(Br)cc2)cc1 3361609 PIQDMNYBNFOYCI-UHFFFAOYSA-N 473.396 4.466 0 40 JIAB CCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 9124519 VXFNHZSQEVZSKF-HSZRJFAPSA-N 451.523 4.380 0 40 JIAB CCc1cccc2c(C(=O)C(=O)Nc3ccc(N4CCOCC4)c(Br)c3)c[nH]c12 9192568 VJWKOAIRQUBOQL-UHFFFAOYSA-N 456.340 4.151 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9237337 AOMFLSKTNQVNDS-MSOLQXFVSA-N 458.385 4.364 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccco2)cc1 9238491 CPJFJKUUFMHNGE-SFTDATJTSA-N 461.547 4.012 0 40 JIAB COc1ccc(CNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)cc1 9288194 KCGOTURUORQBPR-MHZLTWQESA-N 453.542 4.357 0 40 JIAB CCOc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1 9404423 PGUFDJGRCHOZLL-DEOSSOPVSA-N 496.527 4.219 0 40 JIAB O=C(Nc1cccc(Cl)c1F)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 9453461 FCRNVVDRGAAXCW-AWEZNQCLSA-N 450.841 4.290 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9492134 NXIAWSSONCDEKX-SFHVURJKSA-N 499.633 4.183 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cc(Br)ccc2Cl)c(=O)n(-c2ccccc2)n1C 9539923 OIAQFGOIHYUZSJ-CYBMUJFWSA-N 492.757 4.084 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c(C)c1 9594722 INBHGBRVCAZWPU-UHFFFAOYSA-N 480.615 4.175 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1S(=O)(=O)N1CCCC1 9595965 FCFBDUOPKQUQCI-UHFFFAOYSA-N 457.596 4.112 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nc3ncccc3c2=O)c1 9830398 GBGDRBBPLQGYKX-UHFFFAOYSA-N 482.949 4.182 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)s1 9836831 MNSJVXQZOFDABQ-HHHXNRCGSA-N 473.598 4.021 0 40 JIAB Cc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccccc32)c1 9857143 LIZDFNWTHBNNGY-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(C)cc3c2=O)cc1 9857271 KZFJSPCDYVAMLM-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1=O 9882402 SUMITDBMDJRIEN-NFBKMPQASA-N 455.558 4.207 0 40 JIAB O=C(Nc1cccc(Br)c1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10119401 ZXWHMUUJNICKGF-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2cnn(C(C)C)c2nc1C 10445723 UDVZEDYULRGWMA-UHFFFAOYSA-N 485.610 4.146 0 40 JIAB CC(C)c1ccc(N2C(=O)N(Cc3cc(=O)n4ccccc4n3)c3ccccc3S2(=O)=O)cc1 12414810 OABWDDKEYIIHCL-UHFFFAOYSA-N 474.542 4.153 0 40 JIAB CC[C@H](CO)N(CC(=O)Nc1cccc(Cl)c1C)CC(=O)Nc1cccc(Cl)c1C 12566615 DGNMEHIZBWLGGW-MRXNPFEDSA-N 452.382 4.260 0 40 JIAB O=c1[nH]c2ccccc2n1CCCSc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 12680028 DMEDVQNCAKIEMN-UHFFFAOYSA-N 495.674 4.228 0 40 JIAB COc1cc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)cc(OC)c1OC 12755388 DDAIKOBUUAOFAF-UHFFFAOYSA-N 477.439 4.355 0 40 JIAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Br)cc3)C2=O)cc1 12792737 HJQFILLLLNWVIA-QHCPKHFHSA-N 486.366 4.084 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1 12800108 QSALEPBFCPSOJI-UHFFFAOYSA-N 474.652 4.289 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 12872549 SBURZDFPMKNMGZ-CZYYLBMZSA-N 476.610 4.395 0 40 JIAB biogenic Cc1ccc(Cl)c(OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1 12923102 DYOIUSNKZHARFN-LBPRGKRZSA-N 464.790 4.231 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1 13007546 QETLKPCTKRJFSH-SKCUWOTOSA-N 493.604 4.132 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 13121567 FBAOQBAENMGAHK-QFIPXVFZSA-N 468.022 4.087 0 40 JIAB CCc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13150794 QKQODVZSGANOPT-AREMUKBSSA-N 488.588 4.190 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCC[C@@H](C)C1)S(=O)(=O)c1ccc(SC)cc1 13669823 GIGNESSINPKSIP-GOSISDBHSA-N 462.637 4.261 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 13766143 SWTRLLRDWRXCSC-WVWKGNOCSA-N 466.990 4.185 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1 14066489 PZIZCCCLTGZRLM-UHFFFAOYSA-N 458.609 4.463 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(=O)N1CCC(C)CC1 14400572 XGWQDSTYXFNDCR-UHFFFAOYSA-N 467.385 4.131 0 40 JIAB CCOC(=O)c1sc2[nH]c(/C=C/c3cc(O)c(OC)cc3Br)nc(=O)c2c1C 16051084 GTHXTHDZXVDHJO-AATRIKPKSA-N 465.325 4.117 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051392 YXZZAFOQGPNJDL-QFIPXVFZSA-N 488.613 4.047 0 40 JIAB O=C(O)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 17145784 UOIFVLTYDZCPRQ-YJADQXIJSA-N 470.575 4.078 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1 17243971 GUMOIZIASRRDGT-DEOSSOPVSA-N 481.512 4.434 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004845 GMNNDYVRAGZLTA-DEOSSOPVSA-N 479.602 4.099 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1 20102475 MBLGVYXZJSMKLG-UHFFFAOYSA-N 491.382 4.142 0 40 JIAB CSc1nc(OC(C)C)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20463421 WXXAMQHMFVFPHY-UHFFFAOYSA-N 460.625 4.437 0 40 JIAB C[C@@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)NCc1ccc(F)cc1 21644466 MYELANWUHLCZMZ-HXOBKFHXSA-N 486.572 4.465 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1C 22268115 VGJQVQFIWAASAW-DEOSSOPVSA-N 470.635 4.290 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1NC(=O)c1cccs1 22833671 HQPGTIKNYFVTPQ-UHFFFAOYSA-N 472.364 4.440 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 23688857 RJWRHTOEQXSEBX-SFHVURJKSA-N 496.460 4.051 0 40 JIAB Cc1cccn2c(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)c(-c3ccccc3)nc12 24769867 JYTPVAXSUPAEHE-SFHVURJKSA-N 454.486 4.030 0 40 JIAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)NC[C@H]1CCCO1 25397380 RQNURFAUUIUZII-CHHLAKQQSA-N 471.513 4.137 0 40 JIAB CC1=CN2[C@H]3C[C@@H](O[C@@H]2NC1=O)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O3 26893923 MGEBAZCXJNKAQZ-IYUNARRTSA-N 468.553 4.128 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)o2)cc1 27664424 KZLUMMBAIZJELT-WAOWUJCRSA-N 478.448 4.315 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)ccc1Cl 30863275 DLXMWDXIMNOQBD-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB CCc1ccc(Cl)c(CC)c1NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 32860164 SQGPYJIVTAGPLT-MRXNPFEDSA-N 471.001 4.099 0 40 JIAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N(C)Cc1ccc(Cl)cc1Cl 32964178 NCDXVZXZSLPMEG-IBGZPJMESA-N 455.407 4.269 0 40 JIAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 33937361 GCBBGQFRTJAXFH-DHIUTWEWSA-N 476.581 4.139 0 40 JIAB CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 34262532 GVSIFKKHTIDISQ-DSBYRVASSA-N 452.551 4.258 0 40 JIAB CCOc1ccc(Oc2ccccc2NC(=O)c2ccc3c(c2)S(=O)(=O)N(C2CC2)C3=O)cc1 40155150 HZRUPAPFQNPCNQ-UHFFFAOYSA-N 478.526 4.437 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(OC)c(OC)c1 44803417 FQGPBYYKFPHZSF-UHFFFAOYSA-N 497.617 4.189 0 40 JIAB O=S(=O)(c1ccccc1)c1nc(-c2ccccc2)oc1N1CCN(Cc2ccccc2)CC1 54318921 NOKPIOSIZLQRJL-UHFFFAOYSA-N 459.571 4.497 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)nc2c1 56903384 HINSSKJRFHXUNX-UHFFFAOYSA-N 468.557 4.116 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(C)c2C)CC1 57054130 KKTCEIPWXVDNDC-LJQANCHMSA-N 478.593 4.119 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N(C)C3CCCCC3)nc3ccsc3c2=O)cc1 57425949 CGSJLUJIICUCFR-UHFFFAOYSA-N 457.621 4.398 0 40 JIAB Cc1cc(C)n(-c2ccc(N3CCC(C(=O)Nc4nc5ccc(Cl)cc5s4)CC3)nn2)n1 62163560 FCZBMRWVEIQPJP-UHFFFAOYSA-N 467.986 4.397 0 40 JIAB Cc1ccc([C@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318646 PBIGHUVIPWDXTR-SFHVURJKSA-N 465.513 4.299 0 40 JIAB COc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 95474472 BKEHFQLCTYRNQS-AUUYWEPGSA-N 454.552 4.043 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)o1 96845425 GTPHMZBGRRCQBI-UHFFFAOYSA-N 470.455 4.436 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)n(C)c12 100820385 IPRNNQSDBOZRCR-CGZGMLGNSA-N 487.647 4.046 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 101164812 BRZMFWCTCZHFAY-IBGZPJMESA-N 457.987 4.326 0 40 JIAB O=C1N[C@H](c2ccccc2)C2[C@H](c3ccccc3)NC(=O)NC2(c2ccc(Br)cc2)N1 102588192 JCNGEUSSAQRQEZ-GDWXLSOHSA-N 477.362 4.326 0 40 JIAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1cc(OC)ccc1OC 103828705 ZFVPGJUABSRERP-NRFANRHFSA-N 470.547 4.173 0 40 JIAB C[C@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@@H](C)O1 215685714 HZAAQWDIMMTFEO-QEEYODRMSA-N 481.599 4.254 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 222490473 METMJMBTCIUGPT-PGRDOPGGSA-N 454.567 4.079 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1C 222781137 IHGMGUUDYXJMRN-UHFFFAOYSA-N 464.587 4.405 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223444115 CDLHVRKQPNVUMR-KRWDZBQOSA-N 495.026 4.359 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1 223514553 ZENOKXGNBQCNED-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 223855320 QUBMAMJCRNMPMR-KRWDZBQOSA-N 474.985 4.212 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 223987455 ONBADVCDSOHQID-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223992463 ZQAHPGLGGZVLPZ-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB O=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224210290 XLRHCSQPLKHDAY-INIZCTEOSA-N 473.397 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224827017 QCBKOXJOFVGOFM-UHFFFAOYSA-N 499.677 4.032 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCCN1CCOCC1 225012171 UCAMZTXWEYIDAE-LOSJGSFVSA-N 467.683 4.137 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1Br 225147583 YSPJILTWNKBBRS-UHFFFAOYSA-N 457.371 4.216 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C 225200493 TZZMNTKRDWOJGP-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(OC)cc1 225352850 UXTSQBFXFCYCTO-VWLOTQADSA-N 452.595 4.373 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1cccnc1)Nc1ccccc1 225525651 BNDPYAZKEICGGC-FTJBHMTQSA-N 482.613 4.328 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225536391 PMJVASWNJIGKOF-HHHXNRCGSA-N 491.591 4.495 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 225552305 CSSRDEGWXODFJH-NFBKMPQASA-N 452.595 4.421 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)sc2ncn(C)c(=O)c12 257236728 HDMMPVWSYQXLBC-MRXNPFEDSA-N 466.538 4.041 0 40 JIAB CCc1nccn1CC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257256499 KLSSKNHGVJHZGJ-SANMLTNESA-N 487.044 4.189 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 260899604 OSSSKWLMDMZHPY-HSZRJFAPSA-N 459.612 4.259 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(C)c3)C2)cc1 408615062 LMBJBHQRFPCNSW-NRFANRHFSA-N 471.557 4.315 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N[C@@H](C)c1ccccc1 408625198 RKQUDOQENBNFCU-FQEVSTJZSA-N 464.587 4.393 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1Br 409153006 GYXMTMOJEONUSV-LICLKQGHSA-N 461.337 4.441 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br 409245594 WGPVYQQCDFMTNH-LZYBPNLTSA-N 465.300 4.272 0 40 JIAB O=C(O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409246720 CWDLVNCJACPSSP-GIJQJNRQSA-N 469.906 4.054 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409266561 ZZBSNAAHZMTROP-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cc(C)ccc1OC 409326662 DCFBBADOUBSTOU-UHFFFAOYSA-N 456.568 4.242 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1OC(C)=O 409366972 YXDVKMXAANMKBQ-GRSHGNNSSA-N 490.331 4.302 0 40 JIAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3ccc(Cl)cc3)CCCC1)C2 585261777 JIJKGYGBPRJCDG-FKCDAAJZSA-N 466.025 4.220 0 40 JIAB O=C(Cc1c[nH]c2ccccc12)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643579028 PWSOBSRZQCNNCA-UHFFFAOYSA-N 475.633 4.376 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3cccc(F)c3F)CC2)C(=O)N1 643581146 AELHMTXEUUDDDI-FQEVSTJZSA-N 499.602 4.435 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1)Nc1ccccc1 1141283136 IUYPCGUBUQAZAJ-UHFFFAOYSA-N 453.464 4.167 0 40 JIAB CNC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N([C@@H](C)C34CC5CC(CC(C5)C3)C4)C2)cc1Cl 1565525050 ZAWAYPDJXPYHHS-CJXSPGLISA-N 458.002 4.092 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccs4)nn32)c(OC)c1 645574 GEDHCCCKYLFTCX-OAQYLSRUSA-N 474.546 4.346 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1 895601 JQWZMESJKQXZMU-NRFANRHFSA-N 497.617 4.322 0 40 JIAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1OC 1362932 CEYKSIWNYDTJQF-HNNXBMFYSA-N 497.495 4.341 0 40 JIAB O=S(=O)(c1ccc(Cl)c(F)c1)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380534 PVOSAISKGRLUPZ-UHFFFAOYSA-N 462.856 4.268 0 40 JIAB COc1ccccc1CN1C(=S)SC(C)(C)[C@@H]1n1oc(=O)n(-c2cccc(Cl)c2)c1=O 2196814 IUVNHBCAHKNNDX-KRWDZBQOSA-N 477.995 4.065 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)C1=O 2650047 NSUYPKZDMXQSNQ-AKJBCIBTSA-N 497.617 4.236 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3OC)c3ccc(F)cc3c2=O)cc1 2689851 MCLZEKDVWUAQEW-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB O=C(c1ccc(-n2c(=S)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccc(F)cc2)CC1 3051896 HIMZVHQHNADRIT-UHFFFAOYSA-N 460.534 4.150 0 40 JIAB Cn1cnnc1SCC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 3340570 PMALLCMJDDDMGK-OAHLLOKOSA-N 494.440 4.005 0 40 JIAB CC(C)(C)C(=O)COC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 3349288 DTIXRIKBHWVQAD-HSZRJFAPSA-N 465.571 4.114 0 40 JIAB O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1)c1ccc(F)cc1 4259081 SZTZKRJFPVBDIR-DOTOQJQBSA-N 464.472 4.030 0 40 JIAB biogenic,in-vitro CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(C)c3)cc2Cl)CC1 5946044 IBHASCDCQOISIB-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB O=C(COc1c(Br)cc(Br)c2cccnc12)NCc1ccc2c(c1)OCO2 6189610 IGMGIEYQTVCRDX-UHFFFAOYSA-N 494.139 4.184 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 6193215 KBUHFINCWFOFQY-UHFFFAOYSA-N 450.652 4.445 0 40 JIAB COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccccc5F)CC4)sc3n2)cc1 6531067 LFKXPIRZHKJUEW-UHFFFAOYSA-N 450.539 4.481 0 40 JIAB CCc1nnc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)s1 8671352 JTQLVQPITHMXGL-FQEVSTJZSA-N 484.647 4.088 0 40 JIAB Cc1csc(N(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)n1 8719523 GAPGEEVUZMHRRG-UHFFFAOYSA-N 477.995 4.104 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2c(C)nn(-c4ccccc4)c2Cl)N3)C1 8722151 MMTJKAQILNBLEX-IBGZPJMESA-N 471.970 4.264 0 40 JIAB C[C@@H](Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1)c1nc2ccccc2c(=O)[nH]1 9112167 FZHULAWHHUXMMX-OAHLLOKOSA-N 458.609 4.125 0 40 JIAB CCn1c(CN(Cc2ccc(OC)cc2)C2CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9115356 ZHGFIVDDKWVAIX-UHFFFAOYSA-N 482.650 4.404 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2sc(C)c(C)c2c1=O 9119905 UODCBJMTHIHLCX-HUUCEWRRSA-N 487.647 4.109 0 40 JIAB CCn1c(CC(=O)Nc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9303671 ZJPIRHWYSSZSTN-GFCCVEGCSA-N 465.004 4.017 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1ccccc1-c1ccccc1 9503695 UPIWBQFBXJDGSW-MRXNPFEDSA-N 463.538 4.496 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nc3ccccc32)cc1 9516470 VIAMSYYZNQNTQW-UHFFFAOYSA-N 474.586 4.498 0 40 JIAB COc1ccccc1-n1c(S[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccs1 9516793 SSTGFTDTSATQSE-HNNXBMFYSA-N 491.598 4.470 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1 9581063 OVNLWGKAPUBBKU-UHFFFAOYSA-N 460.559 4.004 0 40 JIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)OCc2cc(=O)n3cc(C)ccc3n2)c1 9634759 MWLCMVXCFKVCEG-UHFFFAOYSA-N 484.487 4.360 0 40 JIAB CCCCn1c(S[C@H](C)c2nnc(-c3cccs3)o2)nc2cc(S(N)(=O)=O)ccc21 9669356 SYWVXCBAUMJKOZ-GFCCVEGCSA-N 463.610 4.449 0 40 JIAB O=C(CSC1=NS(=O)(=O)c2cc(F)ccc2N1)Nc1cc(C(F)(F)F)ccc1Cl 9762001 MMZJYLRNUBVTGQ-UHFFFAOYSA-N 467.853 4.340 0 40 JIAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9788853 SUUIRNHJMUHUQM-INIZCTEOSA-N 461.591 4.448 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2O)c1 9909021 AUUVENYGQREOQR-UHFFFAOYSA-N 497.520 4.381 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 10213101 BICVJVASZICQTJ-CSODHUTKSA-N 476.570 4.175 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300533 MGGOPEWAJXKCRB-UHFFFAOYSA-N 482.602 4.086 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)C[C@H]3Sc4ccc(Cl)cc4NC3=O)CC2)c(OC)c1 11919043 BVJDWCLAEYGVMD-OAQYLSRUSA-N 488.993 4.485 0 40 JIAB CCOC(=O)/C=C\S/C=C(\C)N1CCn2c(C(=O)c3ccccc3)cc(C(=O)OCC)c21 12338453 AJRYBUNEZLQVGD-UGCQAGLLSA-N 454.548 4.387 0 40 JIAB CCOc1ccc(C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 12521635 ARIPTGUBBWBRBP-UHFFFAOYSA-N 450.564 4.464 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(CN(C)Cc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)n2c1 12538896 FKWLJTBEVLEJNG-JOCHJYFZSA-N 477.634 4.115 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3 12598738 QFPHHFIKVWKDSU-QGZVFWFLSA-N 475.680 4.257 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)cc1 12780380 WURSDRWPFNGQRP-UHFFFAOYSA-N 480.634 4.055 0 40 JIAB CC(C)Cn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCC3 12800502 PGDWKWAQHAWPHB-ZDUSSCGKSA-N 483.615 4.297 0 40 JIAB CC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)OCc2ccccc2)C1=O 12875470 MWTFCHNZHCDTDN-UHFFFAOYSA-N 462.477 4.325 0 40 JIAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nc(-c3ccc4c(c3)CCCC4)cs1)C2=O 12917026 XVKHUNPDJXUMIB-UHFFFAOYSA-N 452.580 4.128 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 13130850 RRBGJYJCQYROJU-UHFFFAOYSA-N 489.956 4.265 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498682 VNWJWGYDVUSVOD-DEOSSOPVSA-N 476.581 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cccc(C)c2C)cc1 13671229 KSALRSHIEJDNCJ-UHFFFAOYSA-N 471.667 4.189 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 14271320 UDQILRIUHUFMKZ-RUDMXATFSA-N 465.497 4.077 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 14412354 VZUJPIDWVQPNGH-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)Cc2ccc(Cl)c(Cl)c2)c(C)c1 14414811 CQXKKMPOOUHLAX-LJQANCHMSA-N 499.460 4.405 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903014 PDEKWRIVJNEVKC-RXVVDRJESA-N 475.520 4.144 0 40 JIAB CN(Cc1ccc(F)cc1)C(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12 18009755 JOILKZSHTACNBK-UHFFFAOYSA-N 483.496 4.292 0 40 JIAB Cc1ccsc1[C@@H]1Cc2c(C(=O)N3CCN(C)CC3)c(=O)cc(C)n2-c2ccccc2S1 20452317 CQRSOWJHYIGANZ-QFIPXVFZSA-N 465.644 4.293 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)SCc3ccccc3)cc2)n1 20486533 GBTIVGJLKZHHIG-KRWDZBQOSA-N 456.593 4.155 0 40 JIAB O=C(CCn1cnc2sccc2c1=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 22240321 OFVSOTWSKMMLEU-UHFFFAOYSA-N 450.486 4.496 0 40 JIAB CC(C)c1cc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)c2cnn(C(C)C)c2n1 22584453 HQHHIOQJZMRTTM-UHFFFAOYSA-N 492.624 4.061 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698208 KAHYHOXIIFYKNC-QHCPKHFHSA-N 485.968 4.021 0 40 JIAB COc1cc(CN(C(=S)NC(=O)c2ccc(Cl)cc2)C2CCCCC2)ccc1OCC(N)=O 22748231 JMFCUOVZRCBEOS-UHFFFAOYSA-N 490.025 4.062 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3cc(F)ccc3F)c12 23128271 BSBLLBOYXFHPIS-CQSZACIVSA-N 488.541 4.358 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](NCC1(N2CCOCC2)CCCCC1)c1ccccc1 23249045 ZQRGGRUEGNJWCL-VWLOTQADSA-N 451.611 4.308 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCC3CCCCC3)n2C[C@H]2CCCO2)cc1 23546910 PPTOJZATKXMNCT-LAUBAEHRSA-N 458.628 4.310 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)NCc3ccc(OCC(F)(F)F)cc3)[nH]c(=O)c2c1C 24983673 WCNNANGKXZICPT-ZDUSSCGKSA-N 485.553 4.481 0 40 JIAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O 25066235 XHCSIISQPKVOMB-LVXARBLLSA-N 457.555 4.334 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2=O)c(OC)c1 25278280 WYJQOZHDBQFLAI-SJORKVTESA-N 465.575 4.073 0 40 JIAB CCCCOc1cc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)ccc1Cl 27822687 HKZFGFXEYASRCK-UHFFFAOYSA-N 453.004 4.429 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(Br)cc12)N1CCN(C/C=C/c2ccccc2)CC1 32087721 HMXLMFGAVMXQAJ-SNXGKTBFSA-N 454.368 4.387 0 40 JIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)C1=O 32724125 FBFQIEFRHQZVDR-SANMLTNESA-N 497.617 4.296 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC 33367046 VXFZTMOZBHQMOM-SFHVURJKSA-N 495.649 4.328 0 40 JIAB O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400257 HAEZEUIKOACCFX-CQSZACIVSA-N 477.830 4.250 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@H](C)N1CCN(c2cc(Cl)ccc2C)CC1 57054092 UYPRMIDGEJLEAC-KRWDZBQOSA-N 468.985 4.374 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 57584864 WCLIWAAJICGFII-QHCPKHFHSA-N 450.587 4.382 0 40 JIAB CSc1ccc2cc(CN3CCCN(S(=O)(=O)c4c(C)noc4C)CC3)c(Cl)nc2c1 62274644 OISZGZCXHDDRSS-UHFFFAOYSA-N 481.043 4.112 0 40 JIAB CCOc1ccccc1CNC(=O)c1cnn(-c2ccc(-c3nc(C(C)(C)C)no3)cn2)c1C 71768641 VRYVDDAKZSIUCN-UHFFFAOYSA-N 460.538 4.252 0 40 JIAB O=C(OCc1cccc(F)c1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 89845633 RJKYNSCQWYAVKK-UHFFFAOYSA-N 488.968 4.347 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107627777 RWDBTOOKEOANAB-IBGZPJMESA-N 495.649 4.383 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3I)C2=O)c1 108250018 DLATZCSSHWVTBL-YBEGLDIGSA-N 478.311 4.275 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222813763 BZPGFAPXPVQOPG-KRWDZBQOSA-N 483.996 4.048 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 223082056 KKNSMQRWJINWNM-ZDUSSCGKSA-N 455.755 4.338 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1F 223451226 LDPJJDNPMSWVBY-HSZRJFAPSA-N 452.501 4.120 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223519342 NXRKVOWXTZBOIF-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COc1ccc(N(CC(=O)NCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 223608427 HEIQMXUMCXNUPI-UHFFFAOYSA-N 462.999 4.469 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224365863 JCVAZGICGMXXTG-UHFFFAOYSA-N 473.477 4.322 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1NC(=O)C(C)C 224640003 CQPPCBCLBSWIKH-UHFFFAOYSA-N 461.653 4.077 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 408611296 SWQAPOXULXMIOG-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C)ccc3C)C2)cc1Cl 408621617 LSQHKMQMALXUIP-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408661771 CMUANDTYPUHEDU-UHFFFAOYSA-N 454.523 4.099 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408669341 WCTYCGPFKXNVMN-UHFFFAOYSA-N 482.533 4.137 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)ccc1F 408693236 UUYBXGIYVUQIME-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB COc1cc2nc(NN)n(-c3ccc(-c4nc5ccc(C)cc5s4)cc3)c(=O)c2cc1OC 408712888 ZPXNAXAWIDKYAQ-UHFFFAOYSA-N 459.531 4.274 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc(F)c1 409134728 XISKODNQCSXMRD-REZTVBANSA-N 496.310 4.297 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1C 409329685 HMPFBGXPSMWPJB-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1c(C)cccc1C 409341943 CWFRUNYEWMUTPH-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB CCOc1ccc(NC(SCc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409374992 CQTOGVJCZMXQDJ-UHFFFAOYSA-N 459.955 4.346 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c(C)c1 409390092 JFDYKXPXODKEMI-UHFFFAOYSA-N 452.576 4.416 0 40 JIAB O=C(NCC(=O)N1CCc2ccccc21)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 523589164 GFFDCXPWOVQHPS-YGPDHOBYSA-N 481.596 4.319 0 40 JIAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)(C)C)cc1 585265866 WPXFNMBMSDPZAX-UHFFFAOYSA-N 492.645 4.408 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1cc(C)cn1 585270512 DXVDRXSKIVBCCA-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3cccc(F)c3)CCO2)ccc1Cl 585286247 NONFICFLDHDURC-AREMUKBSSA-N 488.987 4.480 0 40 JIAB O=C1CN2CCN(C(=O)Nc3ccc(F)cc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594781 UCGGIDCHXGMGTL-HXUWFJFHSA-N 496.489 4.320 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2I)NC(=O)N1C 858244 XTTSPYMNJGQAPB-GOSISDBHSA-N 462.287 4.005 0 40 JIAB COc1cc(OC)cc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)OC(C)C)c1 1328474 KDZRTZAETIZYTJ-UHFFFAOYSA-N 460.531 4.079 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1372412 BWROMNNNALKODO-MHZLTWQESA-N 497.530 4.250 0 40 JIAB COc1ccccc1CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 2114036 DDDCKYOFPFSPLA-NEKDWFFYSA-N 481.552 4.070 0 40 JIAB biogenic CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 2652415 VQSHZRBERVIJRT-LFPIHBKWSA-N 487.553 4.170 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3cc(C)c4ccccc4n3)cc2)n1 3336501 YBNAFGLPJNQVBR-UHFFFAOYSA-N 493.614 4.482 0 40 JIAB C[C@@H]1CSC(N(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)=N1 3337339 MVQJABNWLDJLJC-OXQOHEQNSA-N 478.039 4.408 0 40 JIAB CCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2 5218011 XNRCGJVOJYKMSA-UHFFFAOYSA-N 456.576 4.114 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)sc(C)c1C 6547994 LNOGFKJIOBOGAB-UHFFFAOYSA-N 491.660 4.460 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCS[C@@H]2c2cc(Br)ccc2OC)cc1 8763762 DWMVEDCFKZFTHX-GOSISDBHSA-N 458.399 4.293 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)sc1C 9095949 ZBWYCTPTLLDPDY-ZDUSSCGKSA-N 479.031 4.232 0 40 JIAB COc1ccc(C(=O)NC(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9126154 TXCTWKADOYDTHW-KRWDZBQOSA-N 497.596 4.011 0 40 JIAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9126684 IVBNVLNVWCGXSH-SFHVURJKSA-N 476.023 4.147 0 40 JIAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCCC4)cc3)C2=O)cc1 9157774 ANRZQXOIUFCHHA-MHZLTWQESA-N 462.594 4.380 0 40 JIAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC)C(=O)C(C)(C)CO3)cc1 9172121 VVYQJJCPSMJYNI-UHFFFAOYSA-N 473.595 4.388 0 40 JIAB O=C(Cn1nnc(-c2ccccc2Br)n1)N1N=C(c2cccs2)C[C@H]1c1ccco1 9219138 XULWMYUZBGQRCR-INIZCTEOSA-N 483.351 4.135 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)CC1 9225884 LQMAYIDELNQHAK-KRWDZBQOSA-N 450.988 4.017 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C(C)(C)C)ccc3OC)nnc12 9285644 PAWLWSAGILFDEJ-UHFFFAOYSA-N 479.606 4.491 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c(C)c1 9379983 MHNGVKHCLIPIOB-XMMPIXPASA-N 460.534 4.437 0 40 JIAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C1=O 9491781 IHONABQSPLCLDI-HHHXNRCGSA-N 475.976 4.445 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cccc(Oc2ccccc2)c1 9515650 NHXLMWVMXNQBLU-GNNUASRNSA-N 479.602 4.324 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 9569266 OMWBINGWGAAFGC-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)c(Cl)cc3Cl)cc2s1 9592737 CICDUGOKVDZFET-UHFFFAOYSA-N 486.402 4.185 0 40 JIAB O=C(CCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9612599 NSIIHEHQVQLJDX-UHFFFAOYSA-N 479.627 4.305 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 9658024 XXVLABJKTOKOBO-UHFFFAOYSA-N 456.593 4.411 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(Cc1ccco1)Cc1cccs1 9796102 BORFPWGNCNAGIY-UHFFFAOYSA-N 487.647 4.465 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)c1 9934310 HCQBPRDUQRDQOK-JOCHJYFZSA-N 475.501 4.131 0 40 JIAB CC(C)[C@@H](NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 9958322 WIEYLMRFGDKYKS-JOCHJYFZSA-N 451.972 4.179 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2SC[C@H]2CCCO2)CC1 10218178 CLQANZRVRBHTOM-LJQANCHMSA-N 468.575 4.177 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(CC(C)C)csc32)cc1 12389249 JQSGBZBJLFHGBU-UHFFFAOYSA-N 477.586 4.119 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCCC3)Nc1ccc(Cl)cc1 12389971 IKCHHIWSELDZAD-UHFFFAOYSA-N 490.976 4.339 0 40 JIAB Cc1nc(SCC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)n(C2CCCCC2)c1C 12530163 BHCXHMJLUAQCOP-RUZDIDTESA-N 483.638 4.072 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)s2)cc1 12545234 PTQMTUKAFPAIMQ-HXUWFJFHSA-N 453.637 4.327 0 40 JIAB CCc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2SCc2nc(C)no2)n1 12557809 SCIBAIDYJFGHGI-UHFFFAOYSA-N 477.550 4.101 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCc1cc(=O)oc2cc(O)ccc12 12560741 UHWBASIDHXLWPK-UHFFFAOYSA-N 483.473 4.104 0 40 JIAB COc1ccc(NC(=O)c2ccc(N[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 12593775 NBXBNJZHJKIMJH-NRFANRHFSA-N 472.589 4.092 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1F 12768126 PADKBMHORGHTLG-UHFFFAOYSA-N 470.566 4.202 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccccc3OC)cc2c1 12833566 YAFOPIWSNJWCKJ-UHFFFAOYSA-N 480.634 4.230 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13023792 SJUUDXNUGKDADC-HHHXNRCGSA-N 496.615 4.394 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cccc(C)c2[nH]c1=O 13494471 DPCOMDLICJKOCT-OAQYLSRUSA-N 488.592 4.460 0 40 JIAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1OC 13504670 MIWWYBPJYRWNJS-MUUNZHRXSA-N 498.631 4.267 0 40 JIAB COc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2cccs2)CC1 13505288 FABKMWOYZSEPOH-HSZRJFAPSA-N 481.025 4.357 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13505753 QKYZEAGOTQZBQQ-XMMPIXPASA-N 472.561 4.270 0 40 JIAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(N2CCCC2)cc1 13561722 YCCUUSCJIDQDJG-UHFFFAOYSA-N 472.515 4.326 0 40 JIAB CCOc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 13646754 OJDSRHRNYPLLQY-UHFFFAOYSA-N 450.988 4.233 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13669850 MMBRFDMWEAUFTQ-OAHLLOKOSA-N 467.429 4.390 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686590 LBUWUSUAQBAMCE-HSZRJFAPSA-N 483.590 4.010 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 14124498 PYNOPOMYLODSMF-QFIPXVFZSA-N 494.507 4.046 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NCCn3c(C)nc4ccccc43)cc2)c1 15135799 OZTVINVKDQLPKQ-UHFFFAOYSA-N 462.575 4.192 0 40 JIAB COc1ccc(Cl)cc1CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 15551236 XGNQUOMHMNLDQZ-UHFFFAOYSA-N 453.852 4.019 0 40 JIAB O=c1[nH]c2ncccc2c(O)c1C(c1c(Cl)cccc1Cl)c1c(O)c2cccnc2[nH]c1=O 16383684 MVHOGDNTTVTWLI-UHFFFAOYSA-N 481.295 4.058 0 40 JIAB CSc1cccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)c1 16598441 LPZRRCTUPGQVQU-UHFFFAOYSA-N 454.573 4.342 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C 16741874 RIBCGEZUFNHVBY-IBGZPJMESA-N 476.510 4.417 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902820 JSKYVVYVVDLZGE-GHTZIAJQSA-N 475.520 4.144 0 40 JIAB Cc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 17041603 PCVNDLIHXKQCLV-QFIPXVFZSA-N 488.613 4.313 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nc(=O)n(Cc4ccco4)c4c3CCC4)sc2c1 17122117 XASGTUDQMOKWRA-UHFFFAOYSA-N 452.561 4.022 0 40 JIAB O=C(NCc1ccc(F)cc1)c1cn(Cc2ccc(F)cc2)cc2c(=O)n(-c3ccccc3)nc1-2 17192437 PINLWYOFVKPPIH-UHFFFAOYSA-N 470.479 4.395 0 40 JIAB CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17920856 JBORHJLCHNCQBK-VABKMULXSA-N 464.905 4.495 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cccc4nsnc34)nc3ccccc3c2=O)c1 19078153 FCMIKKMRJVLGFL-UHFFFAOYSA-N 475.555 4.130 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nccc4ccccc34)cc2)nc(C)n1 19681485 FYDZYIGVGZCHFE-UHFFFAOYSA-N 479.587 4.173 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 20018967 FTCAWWSPZBCBQY-IBGZPJMESA-N 484.643 4.186 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)cc1 20453145 PWWWIQAWCCVDQF-FZKQIMNGSA-N 459.395 4.424 0 40 JIAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)cc(=O)n12 21632829 HXMCQKZQLQIKNG-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1-c1ccccc1C(F)(F)F 21636845 LCXZAQRPOPGXKZ-UHFFFAOYSA-N 490.913 4.171 0 40 JIAB Cc1cccc(N2CCN(c3nccnc3SCC(=O)N(C)c3ccc(F)cc3)CC2)c1C 21657091 DBAOXMHYFWMNJP-UHFFFAOYSA-N 465.598 4.314 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21935847 IBQLAOBSHXKTRZ-UXHICEINSA-N 450.564 4.460 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)cc1Cl 22536543 MTFDGQNBGYWJTQ-RDJZCZTQSA-N 468.978 4.156 0 40 JIAB O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2Cl)cc1 22714114 RFKHQMXJAVADAC-NRFANRHFSA-N 477.904 4.141 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccnc2Cl)CC1)N(Cc1ccccc1)c1ccccc1 23450606 KPLKUUSUELKUNC-UHFFFAOYSA-N 469.994 4.369 0 40 JIAB C[C@@H](OC(=O)c1ccccc1SCC(=O)NC1CC1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 25780030 JWTHDZJGKOGJMI-MRXNPFEDSA-N 482.602 4.470 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c3cccc(C)c3n2)s1 27977171 HUQUSDGBQMQGHO-UHFFFAOYSA-N 451.573 4.158 0 40 JIAB COc1ccc(CC(=O)N2CC(=O)Nc3cc(Cl)ccc3[C@H]2c2ccccc2)cc1OC 28048037 GXCDSMYCKKLEFY-RUZDIDTESA-N 450.922 4.470 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CSCc1ccc(Cl)c(Cl)c1 30064616 DIRGGFFRBCBLKS-UHFFFAOYSA-N 459.420 4.066 0 40 JIAB O=C(Nc1cccc(Cn2cccn2)c1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 31968472 HPUOSSLCTGPGOV-UHFFFAOYSA-N 456.468 4.441 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(Cc2ccccn2)CC1 32837344 CGUVQPIXNCCGJQ-CCEZHUSRSA-N 463.585 4.351 0 40 JIAB COc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)cc1 33087655 OFWRSASJKNWCEQ-UHFFFAOYSA-N 485.631 4.457 0 40 JIAB O=c1c2cn[nH]c2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccccc1 33292203 WCAHOUTYKGYFNA-UHFFFAOYSA-N 470.436 4.470 0 40 JIAB O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 35503946 LROGLWTXRPPBIE-UHFFFAOYSA-N 492.022 4.139 0 40 JIAB CC[C@@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2 36063237 KCJHESHSDVKSRZ-AIRYCRCHSA-N 483.472 4.424 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(O)cc1 36556100 LCFKURXMEYVYQG-AQWTWLKTSA-N 486.568 4.326 0 40 JIAB Cc1cc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)c(C)o1 38620200 VEYVOKYGKCVTDC-HSZRJFAPSA-N 465.525 4.058 0 40 JIAB O=C(COC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)Nc1ccccc1C(=O)c1ccccc1 40059662 MXDQYMWWABSOOK-IBGZPJMESA-N 476.554 4.013 0 40 JIAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)nnc12 45895884 ISTOJUBJHAFATQ-SIGOSDGXSA-N 467.639 4.169 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(CC)nnc4s3)c2)cc1 57316352 NOOULPWDWDNVRU-UHFFFAOYSA-N 466.592 4.331 0 40 JIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@H]2CCS(=O)(=O)C2)c1 58392812 HOAGRVYMCDJCTM-KRWDZBQOSA-N 476.599 4.140 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)cc2)o1 58982809 ZIIVSGLUIQGCCS-AREMUKBSSA-N 467.485 4.019 0 40 JIAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(Cc4ccccc4Cl)c(=O)n3c2c1 64587913 OOLKIFCJGPBQPC-KRWDZBQOSA-N 496.011 4.087 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 67217688 PWEADQWXNRGORL-UHFFFAOYSA-N 487.509 4.243 0 40 JIAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1cccc(Br)c1 67261660 HZDSBRRQVVTQII-UHFFFAOYSA-N 491.183 4.142 0 40 JIAB C=C1c2ccccc2C(=O)N1CCC(=O)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 70036468 MCHSUQFVZCYARA-OAQYLSRUSA-N 471.479 4.002 0 40 JIAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCCc4ccc(Cl)cc4)c3)c2)n1 71768411 VKUZORWOLKCVSO-UHFFFAOYSA-N 450.930 4.241 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2CN2CCC[C@@H](C(N)=O)C2)cc1NC(=O)c1ccccc1F 78720392 KIRXXLJSKNCJPY-OAQYLSRUSA-N 488.563 4.336 0 40 JIAB CCc1ccc(NC(=O)[C@H]2SC(NCCOC)=C(C(=O)Nc3ccc(Cl)cc3)C2=N)cc1 95351679 RHUSXACHKBDWKS-FQEVSTJZSA-N 472.998 4.062 0 40 JIAB COC(=O)c1ccc(NC(=S)N2[C@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1 100433978 MLSPQZRRDLBOKZ-AUULXWSHSA-N 496.677 4.433 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)C[C@@H](N3Cc4[nH]c5ccccc5c4[C@H](c4ccccc4)C3)C2=O)cc1 101351255 RSEZTCTXFZVGTF-JYFHCDHNSA-N 478.552 4.406 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Cl)cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@H]2C1=O 101488588 GIGLQGALMIHAOR-ACESQOTJSA-N 463.965 4.354 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@@H]2C)CC1 222581580 CGBSXCLKAUWUPQ-INIZCTEOSA-N 462.999 4.117 0 40 JIAB CN(C(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(F)cc1 222709445 JERXHKHALZMLOJ-UHFFFAOYSA-N 454.523 4.009 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C(C)C 223360992 JMNTVOPSCZNERI-HZPDHXFCSA-N 468.566 4.437 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223467081 KVTPLGMNXPFEQM-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 223693708 WUJJTCQVWULWLE-UHFFFAOYSA-N 482.602 4.393 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 224058776 XBPFJFDBBDCPRA-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCc1ccc(Cl)cc1 224560048 WPRXDWKERLYXDN-UHFFFAOYSA-N 454.979 4.437 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccc(C)cc1C 224561499 CEMMNZVOOUNJCX-UHFFFAOYSA-N 464.587 4.237 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1 224704632 TVNDFKXWZIRWIH-UHFFFAOYSA-N 482.602 4.169 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 224775114 KKPXBELVAJIXAV-QGZVFWFLSA-N 465.000 4.350 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccco1)Nc1ccccc1 225501422 YGVXVNPPJOLEHM-DNQXCXABSA-N 457.559 4.136 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 225507858 DWSBQCVZXHUREC-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3nnc(NC(=O)C(C)(C)C)s3)ccc21 225756394 ZKJTVYKEQHGOTE-UHFFFAOYSA-N 457.581 4.451 0 40 JIAB COc1ccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 226007215 OBWYOAFNPIMFOM-UHFFFAOYSA-N 495.439 4.444 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1OC 226076495 NPCXIXVOHCVHOY-UHFFFAOYSA-N 487.391 4.117 0 40 JIAB Cc1ncsc1-c1cc(C(=O)N2CCC[C@@]3(C[C@@H](Oc4cccc(F)c4)CO3)C2)ccn1 257344697 ZYIKGJNUWUNRFD-HYBUGGRVSA-N 453.539 4.495 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260920143 FXIXFVFVRBEKPT-HOYKHHGWSA-N 458.624 4.386 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 408615197 NGLKBTFHUSLTLS-JOCHJYFZSA-N 471.557 4.003 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 408621862 PNBWZTCCHGHGDG-UHFFFAOYSA-N 496.585 4.486 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)c(C)c2)CC1=O 408646698 WCJMZYPCQBNCEM-YMPZKCBVSA-N 486.568 4.362 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408647641 JNXQLIDBVDTWJD-PGYGGLOZSA-N 480.948 4.174 0 40 JIAB COc1ccccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3OC)cc2)C1 408652734 CRRGTMGCKFWOFM-GOSISDBHSA-N 490.512 4.031 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408675025 FZCYUBUTIIJUNM-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)NCc1ccco1 408701593 AKZFNSKOGFDGPX-UHFFFAOYSA-N 495.601 4.335 0 40 JIAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc2c(c1)OCO2 408818767 QNYSAEJJFQHAKY-IUXPMGMMSA-N 478.320 4.432 0 40 JIAB O=C1[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2 408918727 OFNAWVYFVBMYBD-NFJKTXFASA-N 474.310 4.319 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21 409125219 DMRVTKQSEPVHPO-STZFKDTASA-N 450.516 4.320 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)c1 409310050 PPQXXWNSSOIADP-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB O=C(c1cnccn1)N1CCN(Cc2ccccc2)CCCNc2ccc(Br)cc2C1 643569944 VZKWVLAFSQHIER-UHFFFAOYSA-N 480.410 4.199 0 40 JIAB CCC[C@@H](C(=O)OCC)n1ccc(NC(=O)Nc2nnc(-c3c(F)cccc3F)s2)n1 1626845649 VUDHPVQMZIGCIN-ZDUSSCGKSA-N 450.471 4.228 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccc(Br)cc1 687436 WKXDWKLFIZGTSY-UHFFFAOYSA-N 473.396 4.274 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@]2(C(=O)NC3CCCC3)CCCC[C@H]2C)no1 800273 UAZJLVNQBYKVJN-WXTAPIANSA-N 484.597 4.331 0 40 JIAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CSc2nnc(-c3ccccc3)n2C)cc1 906478 KXVYSOQTXQTHSH-UHFFFAOYSA-N 477.634 4.365 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 1221906 FTOKYPWINWSNOR-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccs2)cc1 1339403 QYPBOZVCDRLMAO-RUZDIDTESA-N 485.569 4.485 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5cccc(C)c5)CC4)ncnc23)cc1 1370774 SVADMMPAFRSMEZ-UHFFFAOYSA-N 460.563 4.424 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)cc2c1 1373255 OMNXXBYLTUWTHL-UHFFFAOYSA-N 468.561 4.115 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NC1CCCCC1 2496925 CPBWTGGLZGRWCT-UHFFFAOYSA-N 480.453 4.184 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc1 2691694 RWDVIAQMBUKRKM-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB CC[C@@H](C)NC(=O)CSc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1 2948771 IUNXCEIHKHZGQR-MRXNPFEDSA-N 454.596 4.308 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3600719 BLHAMPQJGOBXFJ-HHHXNRCGSA-N 487.943 4.293 0 40 JIAB Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C 4124984 GKHIAZGUVXUWGC-UHFFFAOYSA-N 496.596 4.463 0 40 JIAB CC(C)CNCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2 8430041 HLNUPVDZPBAIPL-UHFFFAOYSA-N 450.402 4.436 0 40 JIAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 8691430 NFULZXZXQGMPOX-VYDXJSESSA-N 450.815 4.447 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)NC[C@H](O)c3ccccc3)c3c4c(c(=O)oc23)CCCC4)O1 8791714 ZDAFHRRAKCHIIS-NRFANRHFSA-N 477.557 4.004 0 40 JIAB biogenic CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 8899718 RDCUQXCQWXBALP-UHFFFAOYSA-N 464.572 4.475 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 8901808 KMFKZPCCTSWIFE-FPYGCLRLSA-N 492.801 4.432 0 40 JIAB COC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 8926404 BOODNIKWPGIMHQ-SFHVURJKSA-N 481.336 4.436 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nc5ccc(C)cc5s4)CC3)CC2=O)cc1 9191064 PWXHBCPCGAHEHH-IBGZPJMESA-N 476.602 4.143 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 9194906 OTZOIJQQFNKNCQ-NDEPHWFRSA-N 471.626 4.466 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NC[C@@H]1COc2ccccc2O1 9222852 JVMHNRHPOGUTBW-GOSISDBHSA-N 484.647 4.484 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)C1 9281559 IJLJBGRTNQEFOG-NUJGCVRESA-N 468.648 4.324 0 40 JIAB Cc1nnc(SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)n1-c1ccccc1 9339096 JAYYZOHBLLJHMD-UHFFFAOYSA-N 459.579 4.291 0 40 JIAB O=C1CN(C(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)c2ccccc2N1 9426976 KDMNFPRUAAUSEL-AREMUKBSSA-N 457.555 4.102 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1C 9467468 PFMGEINHFQHFSO-UHFFFAOYSA-N 483.546 4.049 0 40 JIAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1 9519081 AXWWGJGIHVTLEQ-NADMHLTPSA-N 461.953 4.051 0 40 JIAB COc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2)cc1 9536004 RVMZXLBKMTVJSV-JOCHJYFZSA-N 458.967 4.118 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)NC3CCCCCCC3)cc2)c1 9539610 GACSQBAPFHJHQL-UHFFFAOYSA-N 468.550 4.099 0 40 JIAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(N2CCCC2=O)cc1 9575937 SDCWYDQPGRKYTK-UHFFFAOYSA-N 456.955 4.149 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2C(N)=O)C1 9714942 AGTHTYJKJCLHQJ-CYBMUJFWSA-N 487.578 4.164 0 40 JIAB CCn1c(S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9721586 WOHPDYCCDHROAN-KRWDZBQOSA-N 494.642 4.090 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc(OC)cc1)C2=O 9884456 PAWNEVNZFCDIFZ-UHFFFAOYSA-N 455.580 4.181 0 40 JIAB O=c1cc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)nc2sc3c(n12)CCCC3 9958457 XTROKNXGARPHGZ-UHFFFAOYSA-N 476.587 4.222 0 40 JIAB CSc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974461 ASNKCWILUBPIEF-AWEZNQCLSA-N 469.426 4.210 0 40 JIAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9980664 CCAJHOBEDWYMBH-HXUWFJFHSA-N 496.658 4.424 0 40 JIAB CC(=O)Nc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1 10622626 NHLCTROMQAJADS-NRFANRHFSA-N 465.893 4.426 0 40 JIAB CCOc1ccc(CC(=O)Nc2cc(-c3ccco3)nn2-c2nc(O)c3c(n2)CCCC3)cc1 12010453 QAAQKUWRJJJHPI-UHFFFAOYSA-N 459.506 4.087 0 40 JIAB Cc1oc(-c2ccccc2)nc1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 12257862 OVSBCZOBLRVQNX-UHFFFAOYSA-N 459.479 4.384 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)ccn3n2)cc1 12414474 WFGXEPAYVXQEEL-UHFFFAOYSA-N 456.424 4.219 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc32)cc1 12528982 TWCXFSDBSCQRRU-UHFFFAOYSA-N 490.541 4.246 0 40 JIAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)cc1 12713226 ZRMJEFFOCQFXQP-NDEPHWFRSA-N 499.615 4.372 0 40 JIAB COc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12769642 APCITDPVODTHJB-UHFFFAOYSA-N 457.379 4.210 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 13064525 PABKTHJDIQFNHI-QFIPXVFZSA-N 492.580 4.069 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13150674 XNFOPTHKHSFXPC-HNNXBMFYSA-N 481.919 4.179 0 40 JIAB COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)c2)cc1 13368207 CRFONXJRGHVXFB-UHFFFAOYSA-N 464.547 4.189 0 40 JIAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500214 ZXVMKTDDYADVPB-DEOSSOPVSA-N 488.592 4.398 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 13573546 LEPGWNGCYOPONF-CHVXLNQMSA-N 464.974 4.117 0 40 JIAB COc1ccc(-c2nnc(SCc3cc(F)cc4c3OCOC4)n2C[C@@H]2CCCO2)cc1 14251930 FSXZMJKXITVFGC-FQEVSTJZSA-N 457.527 4.431 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)NCCCN3CCCC3=O)c12 14268884 ACEQFJJEUGOADY-UHFFFAOYSA-N 453.546 4.138 0 40 JIAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C 14831397 NATMIBKOXTUZRA-UHFFFAOYSA-N 470.391 4.235 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2cccs2)cc1 15320176 HMRCQWXPUAFCSU-NRFANRHFSA-N 467.522 4.305 0 40 JIAB C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Br 15686892 PIOAJYMQCPBTRS-GFCCVEGCSA-N 460.397 4.436 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 15829035 LFORYICAGGQEGC-WXQAMHPUSA-N 496.585 4.152 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 16680232 YVUKTMXFCRFVMC-DEOSSOPVSA-N 486.524 4.013 0 40 JIAB O=C1CC[C@@]2(C(=O)Nc3nc(-c4ccc5c(c4)OCCO5)cs3)Sc3ccccc3N12 17579126 MNGYAEAYUVKHPM-QFIPXVFZSA-N 451.529 4.149 0 40 JIAB CC(C)OCCCNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1 19856574 IOEYPTGMUKTXTD-UHFFFAOYSA-N 459.395 4.120 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930994 ZLMGOTATVCFDBD-SFHVURJKSA-N 468.884 4.286 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccc1 20111245 CQWJQCADRVUBJE-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(OC)cc2OC)c1 20617181 GCDVBOUOBKZTTG-SGEDCAFJSA-N 475.501 4.139 0 40 JIAB CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854851 XLWDRAWLGBIOLN-NRFANRHFSA-N 467.570 4.118 0 40 JIAB Cc1cccn2c(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)c(-c3ccccc3)nc12 24769873 JYTPVAXSUPAEHE-GOSISDBHSA-N 454.486 4.030 0 40 JIAB CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 24979249 XRJGIMAPZNTMPA-GOSISDBHSA-N 472.607 4.039 0 40 JIAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)CN2CCOCC2)cc1 25923010 XRYPQDZKKLNBIT-UHFFFAOYSA-N 466.365 4.062 0 40 JIAB COC(=O)[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c2c1Cc1cc(OC)c(OC)cc1-2)C(C)C 32093551 AFGNOBOCIYWETA-NRFANRHFSA-N 483.952 4.042 0 40 JIAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)o2)cc1 33400174 VGGRRTOGCJWPAQ-XKZIYDEJSA-N 488.521 4.266 0 40 JIAB C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(CCCC(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12 35466071 QEUHGZYHGFWVEQ-FZKULIGMSA-N 485.621 4.452 0 40 JIAB biogenic,in-vitro Cc1cc(=O)c(C(=O)N[C@@H]2CCCc3c2cnn3C(C)(C)C)nn1-c1cccc(C(F)(F)F)c1 40150198 QLBWMBBIHNFXPC-GOSISDBHSA-N 473.499 4.319 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)c1 48313068 RFDQVGFZFYABTJ-UHFFFAOYSA-N 475.364 4.022 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)cc(OC)c1OC 66091486 ZZUBIROEKNZYOX-SFTDATJTSA-N 475.549 4.438 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219496 GWYRBBPIDTZDKZ-UHFFFAOYSA-N 483.933 4.459 0 40 JIAB C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cc(Cl)ccc1Cl 69508705 JKRAINRERUDJPU-GIPWTMENSA-N 451.331 4.493 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O 85644502 RMCFHLPBVOASTN-UHFFFAOYSA-N 459.893 4.437 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 100396779 FVXXWBXYTCBORZ-GNWGRXFHSA-N 462.933 4.006 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 101164960 DVGZWMXNTAOFNC-OAQYLSRUSA-N 451.596 4.235 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101210019 GDFNDKPKSZGTAM-FKBYEOEOSA-N 468.868 4.244 0 40 JIAB O=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 106155169 AJDJEASCEUBGGS-GMAHTHKFSA-N 454.014 4.221 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(Cl)c1Cl 107780251 DFVSRCBWSTZFRJ-NSHDSACASA-N 486.149 4.291 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040203 NPLDJEJIGUPWKY-OAQYLSRUSA-N 465.015 4.261 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1C 223289910 KFKADPWOEHJYBI-MRXNPFEDSA-N 450.973 4.182 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223749541 OGAMBDNUBVDPCK-UHFFFAOYSA-N 452.576 4.201 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223903218 BYQLEQHUKNHZBA-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1 224321909 JTHZETGOHMJALG-NRFANRHFSA-N 462.612 4.154 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1 224602304 LPELWNNWTBYPSG-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 225568430 KWVQTPDKCPVYJZ-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB Cc1cc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)ccc1N1CCCC1=O 225826281 IGPPOEMICHUCJM-UHFFFAOYSA-N 486.395 4.421 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCn4cncn4)CC3)CO[C@H]21 257207084 BGGQWIWYLQHMTL-NZQKXSOJSA-N 468.598 4.015 0 40 JIAB CN1C(=O)CCC[C@]12CN(C(=O)c1ccccc1CN1CCCCC1)C[C@H]2c1ccc(F)cc1 257329998 XMILZRSDCVZWGO-LBNVMWSVSA-N 463.597 4.432 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc(OCc2ccccc2)cc1 408545851 OXAKWVGLCPPCPD-UHFFFAOYSA-N 484.643 4.081 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)sc2c1CCC2 408615301 OOJFNMAUYCQOSI-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1Cl 408623601 PDGRKZYSDSGREO-OAHLLOKOSA-N 454.976 4.223 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]2C1 408655527 DHMNAAAJQMPGBH-ZTFGCOKTSA-N 454.910 4.061 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc5ccccc45)c3)C(=O)[C@@H]12 408658167 IBZUIXPDDYEESU-VCSRXXJTSA-N 480.520 4.337 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSc1ccc(Cl)cc1 408703914 VWPCQWZWDKYOOK-UHFFFAOYSA-N 453.029 4.345 0 40 JIAB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)OC 408788972 GUVMIXCZYWAKAG-JDDNKDTNSA-N 476.982 4.453 0 40 JIAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1 409167932 KKLOELQXYRNWNV-CQSZACIVSA-N 497.901 4.255 0 40 JIAB COCCN(Cc1cccc(CN2CCOCC2)c1)C[C@H](O)Cn1c2ccccc2c2ccccc21 585273645 QZKPUKSWIVOYLM-SANMLTNESA-N 487.644 4.136 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCc2ccccc2C1 604405938 UKACYVIWLXAHPO-AREMUKBSSA-N 451.526 4.167 0 40 JIAB biogenic CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 643556619 NSFXGPMTGCGNEB-LJAQVGFWSA-N 478.633 4.261 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 683782 ILOCTIOJPWVUHC-PZHBDVNGSA-N 475.570 4.075 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 886922 QWHHJEXTCFINDH-UHFFFAOYSA-N 452.532 4.373 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(OC)cc3)cc2c1 924145 XNGHWMUVZCUTHH-JOCHJYFZSA-N 451.592 4.477 0 40 JIAB COc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2ccc(OC)cc2)cc1 931145 PQBPFGVIDAJPER-HHHXNRCGSA-N 496.567 4.194 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@]2(C)C[C@H](NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1 1002096 SUCYUOUAORWETH-YKSBVNFPSA-N 478.680 4.145 0 40 JIAB COc1cccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 1376278 DMGZDWVMTAOZPF-HHHXNRCGSA-N 495.539 4.124 0 40 JIAB CCOCCOC(=O)COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)c(C(F)(F)F)oc2c1 1770228 GSRDQQOHBJTBAU-UHFFFAOYSA-N 496.434 4.455 0 40 JIAB CC(=O)c1c(OC(=O)c2cc3cc(Br)ccc3oc2=O)ccc2c(C)cc(=O)oc12 2310925 XHXILUJFHIUDIZ-UHFFFAOYSA-N 469.243 4.392 0 40 JIAB O=C1CN(C(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)c2ccccc2N1 2627918 KMQDGFLJOFJGCQ-UHFFFAOYSA-N 489.532 4.063 0 40 JIAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cc(=O)oc2c1 2629587 RYSPWDOIYILNKY-UHFFFAOYSA-N 475.522 4.210 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260935 QQIGIOLEKCAZRU-NRFANRHFSA-N 462.905 4.373 0 40 JIAB O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3269547 GBTDWCVMIGMSFG-DEOSSOPVSA-N 499.972 4.142 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cn3)n2Cc2ccco2)cc1 3309210 CUFWSLJYPKCTEI-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3368237 WJNXTAZKDLBCKU-SNVBAGLBSA-N 457.865 4.462 0 40 JIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(C2CC2)n1N 3404443 VLYHJTGINYGWBK-UHFFFAOYSA-N 477.999 4.159 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)cc1 4165173 JAROKKSYQWKDDE-NRFANRHFSA-N 467.909 4.448 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078195 AQLDCWUMJVCLPY-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(C)cc1C 6078355 JMPOBZORBLTHAW-UHFFFAOYSA-N 494.661 4.457 0 40 JIAB O=C(NCc1cccnc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 8254184 GXGIQDQMUCVWFC-PFBJBMPXSA-N 478.600 4.034 0 40 JIAB biogenic,in-vitro CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c1 8446156 PEMKSVAUHLKKPA-UHFFFAOYSA-N 459.531 4.237 0 40 JIAB O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)cc1 8781896 NFLFKGBCQFYOHL-UHFFFAOYSA-N 498.807 4.382 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCc4ccccc4)cc3)cc2)CC1 8897370 OJOKQOSOXQQNPF-UHFFFAOYSA-N 488.613 4.061 0 40 JIAB O=S(=O)(Nc1ccccc1Cl)c1ccc(O)c(NC(=S)NCc2ccc3c(c2)OCO3)c1 9130932 NEDGKPBSUXSIAX-UHFFFAOYSA-N 491.978 4.062 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1 9232114 NQHBLNWOHVLXSY-UHFFFAOYSA-N 480.085 4.437 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1 9287881 RXOCCWZPWNTEJZ-HXUWFJFHSA-N 453.495 4.262 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2C)CS(=O)(=O)C3)cc(OCC)c1OCC 9391527 PPRAOAOFAVRWAP-UHFFFAOYSA-N 499.589 4.058 0 40 JIAB CCN(C(=O)CSc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)c1ccccc1 9405210 NMQWYGUPAVEYKX-UHFFFAOYSA-N 465.966 4.033 0 40 JIAB Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 9427434 MMNSELSZPLPTQD-KBPBESRZSA-N 480.011 4.308 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSCCOc2c(C)cccc2C)cc1 9449472 IQYFRECJDVCCKC-UHFFFAOYSA-N 450.626 4.085 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 9612910 WWLPHDNOWYFXOW-UHFFFAOYSA-N 468.619 4.366 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)ccc21 9696775 ZJNUNZJRIWWUKK-UHFFFAOYSA-N 467.982 4.015 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)C1CCCC1 9713506 NNJGZXXUJZYUNY-UHFFFAOYSA-N 452.580 4.260 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(OC)c1 9738828 GGDGZEYEEHMPEV-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB COc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9812392 OKFQJDGWIQXLDG-XMMPIXPASA-N 498.626 4.188 0 40 JIAB Cc1sc2nc(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3N)[nH]c(=O)c2c1C 9885589 UWOKJAOLSZDZEV-UHFFFAOYSA-N 470.624 4.076 0 40 JIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)C(C)C)cc1 9908867 BOOMHPMACUZKDC-QHCPKHFHSA-N 478.618 4.348 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCCCn2cnc3ccccc32)c1 9945582 KGJCTWYQWYPIPP-UHFFFAOYSA-N 462.575 4.072 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 10444503 KLQKVAYOHWBZGA-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3c4ccccc4C[C@H]3C)cc2)cc1OC 10449874 IVTXCOPHRVHCKE-QGZVFWFLSA-N 466.559 4.120 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@@]3(C)CCS(=O)(=O)C3)n2C2CCCC2)cc1 11019060 WKGMAEGNHMOHPW-DEOSSOPVSA-N 490.695 4.143 0 40 JIAB COc1ccc([C@H](NC(=O)C(F)(F)F)c2nccc3cc(OC)c(OC)cc23)cc1OC 12371230 BCAKNGMJQJYGQI-IBGZPJMESA-N 450.413 4.037 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2)C[C@H](C)O1 12515489 MTWQFBHXONZPDT-PMACEKPBSA-N 471.623 4.117 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@H](c1cccs1)N1CCCC1 12563069 BBQNGRZIFSMLLQ-WMZHIEFXSA-N 475.680 4.268 0 40 JIAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N[C@@H](Cc1ccccc1)c1ccccc1 12617211 TZFDROHVLCDAOP-NRFANRHFSA-N 451.452 4.459 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 12644067 ZBCIZXNRDOOCSL-VWLOTQADSA-N 473.617 4.199 0 40 JIAB COCCCn1c(S[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)nc2cc(C(=O)OC)ccc2c1=O 12784744 CTISDYLXQCEGFK-INIZCTEOSA-N 493.585 4.373 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 12806639 SLODRQDJKATABE-OAHLLOKOSA-N 498.432 4.267 0 40 JIAB CC(C)[C@@H](NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCCO2 13007536 KBDMUUSOWYQCOY-OAQYLSRUSA-N 475.471 4.034 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(Cl)c1OC 13069016 JZSGSVYOLSKALO-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB CCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)CC1 13083233 CTXPSNWXMROFAH-UHFFFAOYSA-N 463.369 4.178 0 40 JIAB COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1 13123246 RJBCZQQZWFPJEV-ZEQRLZLVSA-N 452.514 4.072 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@]2(CC(=O)O)CC(c3ccccc3OCc3ccccc3)=NO2)cc1 13606805 CJRSDTXXVGJJQD-MHZLTWQESA-N 472.497 4.445 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)CCN5S(C)(=O)=O)o3)cc2C1 14115668 ZVRXVUUCFTUYLE-ZDUSSCGKSA-N 489.644 4.220 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)cc2C1=O 14399738 GJXWONNOTBBXRO-QHCPKHFHSA-N 468.488 4.188 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 16044968 KMUABLBNRTUQGW-QDPGVEIFSA-N 482.540 4.049 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1NS(=O)(=O)c1ccccc1 16153317 ANVJSIJIOLGNFF-UHFFFAOYSA-N 497.392 4.059 0 40 JIAB O=C(CCCCCCCCC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1 16401494 FBCUCNGDVKDYJP-UHFFFAOYSA-N 468.550 4.136 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCc3nc(N)c4ccccc4n3)[C@@H]2c2cccs2)cc1 18261732 FZZPZUUITGXPEF-FDDCHVKYSA-N 458.543 4.420 0 40 JIAB COC(=O)c1cc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)ccc1Cl 19869096 LYXCZHLHCIGMIC-UHFFFAOYSA-N 474.897 4.080 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccc(OC)cc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936055 QEYKJSNAWZLSHG-QHCPKHFHSA-N 484.574 4.103 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008036 COCLGZXJMSRHAR-HXUWFJFHSA-N 462.930 4.016 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20458262 SAMXBXXLWSLNLF-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccccc4)c3C)C2=O)cc1 21719958 CECXCBKNLJCTFV-NDEPHWFRSA-N 473.573 4.288 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1 22536474 IVKIJQXFSFTNNJ-SFTDATJTSA-N 458.624 4.289 0 40 JIAB C[C@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccc(Cl)cc21 22587254 CSJGNRAVTRAKFB-LJQANCHMSA-N 462.059 4.205 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2cccc(Br)c2)c2sc3nc(CC)nn3c2O)CC1 22853468 UNEWYQYGKMMLJX-KRWDZBQOSA-N 493.427 4.186 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1 23099007 VVBHGMJDAUKQDJ-QFIPXVFZSA-N 480.540 4.179 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1 23427264 VGEHRDQUGZCWRX-HNNXBMFYSA-N 466.987 4.023 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)c1ccc(NC(=O)c2ccco2)s1 23576328 ZIEIIXYMBMVINY-UHFFFAOYSA-N 464.503 4.191 0 40 JIAB O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(c2nc(-c3ccccc3)no2)CC1 24877267 QJNICBOJEKDXHO-UHFFFAOYSA-N 453.442 4.204 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)NCc1cccc(NC(=O)C2CC2)c1 24927332 QAGFPBJOELFEAC-UHFFFAOYSA-N 481.549 4.213 0 40 JIAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc([C@@H]3COc4ccccc4O3)nn12 27020973 GGYSPNLGKHMSHQ-ODLJZMMESA-N 455.495 4.004 0 40 JIAB CC[C@H](Oc1ccc(F)cc1)C(=O)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 28228636 MLCQHUMSWHLAFQ-URXFXBBRSA-N 455.551 4.352 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 32739739 BCEAOTUDVFAFFH-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB COC(=O)c1cc(NC(=O)COc2nnc(-c3ccc(C)cc3)c3ccccc23)cc(C(=O)OC)c1 32957765 BWVYDGFWNAOGGH-UHFFFAOYSA-N 485.496 4.196 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc(F)cc1F 35590652 BMXAIMJEMGCYQX-UHFFFAOYSA-N 485.491 4.176 0 40 JIAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C12CC3CC(CC(C3)C1)C2 36063291 BYFPHAWTVLDENB-YFZSMNHSSA-N 481.058 4.086 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 40032906 UKCPSXSAOKYISI-SJJVXOANSA-N 468.553 4.466 0 40 JIAB O=C(C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(OCCn2cccn2)c1 40135700 LXXRWKLEOQYPIS-IBGZPJMESA-N 476.480 4.423 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(-n2ccnc2)cc1 44844189 ZOUSCKBBTHVKNF-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cc(Cl)ccc4C)nc23)c(C)c1 49009063 VNVPHAFNPSKRSG-UHFFFAOYSA-N 453.955 4.260 0 40 JIAB CCN(CC)Cc1cccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)c1 59266447 DUJWSCUBCSNBEF-UHFFFAOYSA-N 472.511 4.332 0 40 JIAB CC(=O)N(Cc1ccccc1Cl)c1nc2ccccc2n(CC(=O)Nc2cccc(F)c2)c1=O 64791451 NMKRXSUYISFMHY-UHFFFAOYSA-N 478.911 4.381 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(F)cc4)cc3c2=O)CC1 67262423 LNHOYUIHRPYXGT-UHFFFAOYSA-N 493.970 4.003 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)NCc4ccc(C(C)C)cc4)nc23)c(C)c1 67319613 SBEZSSMPPDLMBB-UHFFFAOYSA-N 461.591 4.099 0 40 JIAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccccc4OC)n3)c2C)cc1Cl 67341363 CWIZJCVBHSJIGD-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB Cn1c(=O)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc2ccccc21 96115511 SHZHWTSBTGZIOS-KRWDZBQOSA-N 465.461 4.459 0 40 JIAB biogenic CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102082511 KDNZJEKZVUAXBB-SJUWYAIISA-N 470.525 4.062 0 40 JIAB COC(=O)[C@@H](C)SC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1ccc(OC(F)F)cc1 104388593 XRNNWFNBYWJZGF-RNEAKCBISA-N 462.474 4.335 0 40 JIAB Cc1cc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)c2cnn(Cc3cccs3)c2n1 105712388 NQVWVIAXLICZCT-UHFFFAOYSA-N 460.607 4.162 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]43)[C@@H]2C(=O)N1c1ccccc1 169680981 BKHDLVDPPNPVOY-BDBYIUKBSA-N 466.609 4.176 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCc2ccco2)cc1 222955862 WCMXAUGOEMQYBY-KRWDZBQOSA-N 456.926 4.054 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(OC)cc1 223179163 CTDQTXAOIWNLPU-AREMUKBSSA-N 460.574 4.159 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC)cc1 223263752 GSPJPGAZBHNIJH-SANMLTNESA-N 460.574 4.370 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)s1 223355621 SJEHQNJAGFFUEZ-UHFFFAOYSA-N 469.013 4.138 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 223758247 IAQYGBWMLSNXBN-UHFFFAOYSA-N 492.947 4.443 0 40 JIAB CCc1cccc(CC)c1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224006416 IMXUIWYQJFIRPF-UHFFFAOYSA-N 450.973 4.369 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCCC1 224319699 BBFNCGNLZLOSNT-UHFFFAOYSA-N 467.616 4.431 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 224574656 AHKDROUHOHPKEJ-VWLOTQADSA-N 490.600 4.249 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(Br)c2)s1)c1ccc(Cl)cc1 224880968 QDJUEOYPXXCEBE-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 225000925 GRBKJCIGPZTYGC-HNNXBMFYSA-N 497.817 4.433 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1)Nc1ccccc1 225510277 NJZFICGDCOVXOT-RPBOFIJWSA-N 453.571 4.484 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)cc2)Cc2ccccc2)cc1C 226060683 DMQLEGIZUQCCKX-UHFFFAOYSA-N 496.629 4.252 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@H](c3n[nH]cc3-c3cccc(F)c3)C2)n1 257208001 BKGKFDIDFSVVLX-SFHVURJKSA-N 472.524 4.221 0 40 JIAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2ccc(Cl)cc2C(=O)O)c1 257211868 CAVSFZQDLQTKJI-UHFFFAOYSA-N 483.904 4.383 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cc1sc(C)nc1C 257213086 CGDFTKASFPOGDE-LCTKTHOQSA-N 451.636 4.304 0 40 JIAB COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccc(-c4cnn(C)c4)nc3)C2)cc1 257243422 IGWYJBBHBVXYBQ-IBGZPJMESA-N 470.533 4.093 0 40 JIAB O=C1O[C@]2(CCCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)CN1Cc1ccccc1 257327824 XCWHJFMDXAEMJK-SANMLTNESA-N 457.534 4.238 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260812971 NKFZJCNFZNYDOJ-KXBFYZLASA-N 472.529 4.444 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 408549071 WNCLGFCNHGNYRN-NRFANRHFSA-N 493.629 4.069 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 408615622 RHDAUNNBRUFJIG-OAQYLSRUSA-N 496.629 4.345 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@@H]2C1 408647211 WRGXXGCALQQNOJ-WQTXXOFMSA-N 478.932 4.144 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)cc3C)C(=O)[C@@H]2C1 408654742 GMXHGCDCLVNZSO-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 408655477 CZHNFQZXPSTVED-VOBQZIQPSA-N 454.910 4.061 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408664195 OAEQRDSDUWBTHX-AGILITTLSA-N 488.584 4.450 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@@H]2C1 408673722 XSXSUCYBKGKMTO-LSTHTHJFSA-N 478.932 4.144 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 409197829 PRJUJWWCBMKECV-OAQYLSRUSA-N 466.603 4.371 0 40 JIAB C[C@@H]1CC[C@@H]2[C@@H](O1)c1ccc(C(=O)N(C)Cc3ccccc3)c(OCC(=O)O)c1OC2(C)C 585272053 KYMFILJPPYYALM-CNDZOEFASA-N 453.535 4.449 0 40 JIAB Cc1ncccc1C(=O)N1CCN(C(C)C)CCCN(C(=O)c2ccncc2)c2ccc(F)cc2C1 643567003 OUZMMFMWYLQPDP-UHFFFAOYSA-N 489.595 4.327 0 40 JIAB COC(=O)[C@@H](NC(=O)c1cc(C)n(-c2cccc(Cl)c2)n1)c1ccc(C(F)(F)F)cc1 1134714083 YPCAAMHYXCDMQH-SFHVURJKSA-N 451.832 4.497 0 40 JIAB COc1ccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3cccc(c3)OCC2)cc1 2037980885 LPSIRZBESJTZPR-CLJLJLNGSA-N 452.595 4.380 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883340 ITZOXOZYTBEXHG-UHFFFAOYSA-N 490.581 4.404 0 40 JIAB Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2c1 913731 KPCSCBVQLWCEAJ-UHFFFAOYSA-N 453.951 4.276 0 40 JIAB COC(=O)[C@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1282654 HDKTYOCJSWKBSP-YOEHRIQHSA-N 498.630 4.154 0 40 JIAB COc1ccc(NC(=O)C(C)(C)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1 1405465 BHLCSEOUKHHXEM-UHFFFAOYSA-N 479.606 4.035 0 40 JIAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C(C)C)CC(=O)N32)ccc1OC(C)C 2111361 WVTCFVMWLOOPDX-HFZDXXHNSA-N 461.562 4.057 0 40 JIAB biogenic COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2770503 QZYUDMIKQIWWGU-UHFFFAOYSA-N 482.443 4.390 0 40 JIAB Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 3619338 NAJYVAFAQMDFPV-IWIPYMOSSA-N 467.525 4.335 0 40 JIAB CCC(=O)CC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3882045 OZDRZGPTHDUNEK-BXKNNOLTSA-N 488.596 4.234 0 40 JIAB Cc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1Cl 4122778 IUIPHQMNUSYGPT-UHFFFAOYSA-N 463.859 4.181 0 40 JIAB C[C@H]1OC[C@H]2O[C@@H](C)O[C@@H]([C@H](O)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 5125088 MPAOREHJUQGFTJ-BKBPNFHOSA-N 476.569 4.247 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1 8601564 XLBIQDJITQZBMK-UHFFFAOYSA-N 455.536 4.228 0 40 JIAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1ccccc1C(=O)NC1CCCC1 8718411 PUSPZTGVQFKVAF-UHFFFAOYSA-N 457.581 4.146 0 40 JIAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)c1ccc2ccccc2n1 8790503 ZFXKRYADHMGZQJ-UHFFFAOYSA-N 452.561 4.271 0 40 JIAB CCc1ccc(C(=O)COC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1 8824220 GVCDSFWYKAYCHH-UHFFFAOYSA-N 465.477 4.454 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c(O)c1C 8845686 QSIQWFGQJQZVNM-UHFFFAOYSA-N 468.579 4.072 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9200067 VJRGGUPWLBJNRD-LJQANCHMSA-N 460.559 4.473 0 40 JIAB CCc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)n2)cc1 9206307 KHTOTIWTYSJAOJ-UHFFFAOYSA-N 488.569 4.120 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2cc(Br)ccc21)c1ccco1 9287160 WNPDESYOUUSRNR-UHFFFAOYSA-N 459.683 4.044 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC 9409082 MLHWETXKUJOVOY-DEOSSOPVSA-N 451.523 4.161 0 40 JIAB O=C(CCCCCn1cnc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9449610 DGPYFULYFZCKSS-UHFFFAOYSA-N 472.511 4.325 0 40 JIAB CCn1nccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1 9544679 YUVAQPDTOSCYRR-UHFFFAOYSA-N 453.351 4.287 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1 9569262 JJACTRIRZYDWCB-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N(CCc1ccccc1)Cc1ccccc1 9575615 ONDMGYRQNGHOBB-MHZLTWQESA-N 473.598 4.103 0 40 JIAB O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 9744289 VGZBXZLDMGRLDN-UHFFFAOYSA-N 451.392 4.417 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1 10187582 VLNUQHHFSWQARH-UHFFFAOYSA-N 496.589 4.462 0 40 JIAB CCCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 10263606 HPNQWMAANMLQTN-JOCHJYFZSA-N 498.674 4.069 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nccn3-c3cccc(C)c3C)CC2)c(F)c1 10348178 BQFGXSNWGITVSB-UHFFFAOYSA-N 466.582 4.272 0 40 JIAB Cn1ncc2c(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)ncnc21 11676877 LQLHSWJEVRQFOH-QGZVFWFLSA-N 452.927 4.080 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nn1-c1ccccc1Cl 12393222 VCBFGRWWMKSMBV-UHFFFAOYSA-N 490.913 4.171 0 40 JIAB CCCCNC(=O)CSc1nc2ccc(NC(=O)CSc3nnc(C)s3)cc2s1 12628750 PQPKGLAFWRQVIY-UHFFFAOYSA-N 467.667 4.195 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1 12691415 UNEVBUIYQNXFNR-CTNGQTDRSA-N 454.954 4.327 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1nc(C)c(C)s1 12763955 AHCJLAGBNQHMKJ-AWEZNQCLSA-N 468.453 4.105 0 40 JIAB O=C(CCCNC(=O)c1ccco1)NCCCCOc1ccc(OCc2ccccc2)cc1 13011808 DSFSZDUDTVGFMF-UHFFFAOYSA-N 450.535 4.344 0 40 JIAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13151138 LYUONNWZJWLSRY-JOCHJYFZSA-N 482.606 4.448 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)Cc1cc2c(cc1Br)OCCO2 14109710 FEWWGVHRYCUUEX-UHFFFAOYSA-N 459.262 4.310 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)Nc2cccc(OC)c2)c1 14634213 GHRDAQMCKZMHNK-UHFFFAOYSA-N 459.612 4.214 0 40 JIAB CN(Cc1cccc(Cl)c1)C(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 14846454 GFPFBSUIPFCQCS-UHFFFAOYSA-N 455.917 4.359 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3ccc4c(c3)NC(=O)CS4)c2C)cc1 15087928 HPMLHBPJEITCPP-UHFFFAOYSA-N 478.570 4.440 0 40 JIAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccccc2Br)c2cccs2)cc1 15780923 IHWBQQNZRGWINK-IBGZPJMESA-N 480.405 4.464 0 40 JIAB CCCC(CCC)C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047807 LOCCDLSNAIIADN-UHFFFAOYSA-N 451.570 4.254 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCc3nc(N)nc(Nc4ccccc4C)n3)n2C)cc1 16101370 GHZLRWPKHILUFL-UHFFFAOYSA-N 475.626 4.440 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)cc1 16713407 KGJCMQHYDRBXOP-UHFFFAOYSA-N 454.600 4.023 0 40 JIAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc(I)c1O 17086059 YIKLNFAMXRHQHE-VPTHRUTESA-N 470.332 4.046 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1 17191204 SXWINYBJLQUQMT-UHFFFAOYSA-N 456.951 4.499 0 40 JIAB O=C(NCCSCc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 18150077 AQYLEBLMNMNVEW-UHFFFAOYSA-N 453.029 4.178 0 40 JIAB CC1CCN(c2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CC(C)(C)OC4)CC1 19851303 WPWNODALFOKLHR-UHFFFAOYSA-N 453.612 4.164 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)N[C@@](C)(c4ccc(C(C)(C)C)cc4)C3=O)n2)cc1OC 22708186 NTURBWGQAVRMFA-VWLOTQADSA-N 464.522 4.019 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H](c3ccco3)C2)o1 22787096 ULRDEPPSHCJWIY-ZHMUPQBKSA-N 458.562 4.190 0 40 JIAB CC(C)CCn1c(SCC(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 25759861 OUKVUFRCVLEKQO-GOSISDBHSA-N 491.704 4.452 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 27663994 YCXKZIZJLQIGMT-HUUCEWRRSA-N 474.381 4.424 0 40 JIAB Cc1cc(C)n(-c2ccc(CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)cc2)n1 30532375 VRCUSWNYRQYIPS-QFIPXVFZSA-N 453.340 4.219 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1 32622932 WNQBTTWNXJNZAX-DEOSSOPVSA-N 463.578 4.451 0 40 JIAB CCOc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1ccccc1OC)O[C@@H](C)C2 32756100 WYVPVZNJXIEGJJ-AWEZNQCLSA-N 454.552 4.037 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)c1 33014323 PKLJNWSSWZHMJI-UHFFFAOYSA-N 463.563 4.090 0 40 JIAB COc1cccc(NC(=O)Cn2nc3c4cc(F)ccc4n(Cc4cccc(C)c4)cc-3c2=O)c1 33249901 QTFJXGYQDIQPIB-UHFFFAOYSA-N 470.504 4.446 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(Br)c(OC)c(OC)c3)C2=O)o1 34690755 YPXQLQYLXMCNTP-NVNXTCNLSA-N 482.308 4.082 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)CC2)cc1Cl 35044402 GBRLWPCZEXOCJR-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3ccccc3c(Br)c2OC)c1 57333663 JVNTXWXHIKOKRU-UHFFFAOYSA-N 499.361 4.486 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccco4)cc23)cc1OC 57721046 OFDGKBIXZQZRJN-UHFFFAOYSA-N 456.502 4.281 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1OC 67689767 AZNQHGRJYNXVDQ-UHFFFAOYSA-N 499.589 4.071 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(OC)c(OC)cc3OC)ccc2C)cc1 89651322 QWKNJKOXOHIYGW-UHFFFAOYSA-N 486.546 4.083 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101059524 HGXSYGKIRWSKDW-VJBWXMMDSA-N 464.905 4.414 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101344542 JAFDGZSPSJQGBP-YAOOYPAMSA-N 486.531 4.357 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccc(C)cc4)c4ccccc34)C2=O)o1 107814563 OJJDAXAYDYQFKC-XKZIYDEJSA-N 469.497 4.471 0 40 JIAB O=C(NCc1ccncc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076443 YUQLGSJKNUAISX-MUUNZHRXSA-N 479.580 4.417 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1C(C)C 223382450 ZFWDDSZQLIDZBA-KRWDZBQOSA-N 467.031 4.419 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(Cl)cc2)cc1 223565966 WIVUMXIYCIATNQ-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 224654237 UDFMVFUQKAIDBL-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1OC 224654607 YCVPGKFDVWOUCX-UHFFFAOYSA-N 482.602 4.217 0 40 JIAB Cc1ccccc1C(=O)NC(=S)Nc1c(Br)cc(C(=O)O)cc1Br 226354736 PCOONGGEYJUICP-UHFFFAOYSA-N 472.158 4.345 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5cnccc5c4)C3)CCOCC2)cc1 257230680 GDKSFNQWMLOILR-JOCHJYFZSA-N 460.574 4.009 0 40 JIAB CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[C@H]21 257256128 KKEUSSLQMPBWMZ-JCYYIGJDSA-N 467.613 4.229 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CCn2ncc3ccccc32)n1 257318196 VMWXCULDDRBOOH-QHCPKHFHSA-N 484.560 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408622849 WJNZDTPROSGHRB-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C(C)C[C@H]4C3=O)c2)CC1=O 408641470 LSUIZVOYLPMVGH-UEVCKROQSA-N 472.541 4.053 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl 408644217 FNJCGXKVMQZASQ-UHFFFAOYSA-N 464.754 4.301 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)c3)C(=O)[C@H]2C1 408668094 QVQYZJQOLVNWJH-IGKWTDBASA-N 472.541 4.108 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408671401 YABBSUFHNOZUTC-FGZHOGPDSA-N 462.546 4.287 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)c1c(-c2ccc(OC)cc2)cc2ccccn12 408674719 BOEDVHZRYZHRLK-UHFFFAOYSA-N 488.496 4.240 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)NC1CCCCC1 408676924 OUPSOHLSGALCBO-UHFFFAOYSA-N 485.375 4.460 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)c(OC)c1 408706309 ZSAFXXZHBIVMQK-OAHLLOKOSA-N 474.510 4.050 0 40 JIAB COc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 409025191 NMASOTOKBDWSLK-UHFFFAOYSA-N 452.532 4.040 0 40 JIAB COc1ccc(OC)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 409250102 MIZNAMGCHPJYIO-SFHVURJKSA-N 468.575 4.315 0 40 JIAB O=C1CCCN1CCCOc1cccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)c1 585272244 RNROJTQRWPXXOP-HHHXNRCGSA-N 470.585 4.013 0 40 JIAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCC[C@H](c2cc3ccccc3[nH]2)C1 613038924 VRBUXXLUUWKUDP-NRFANRHFSA-N 466.545 4.437 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CC[C@@H]3CCCO3)Cc3ccccc31)N2Cc1ccncc1 643577257 CCXDRXGYBHNCPV-PVHODMMVSA-N 490.648 4.159 0 40 JIAB CCOc1cccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1 643578831 IQSQSCRJKRQLIV-UHFFFAOYSA-N 480.605 4.005 0 40 JIAB CCN1CCCCCN(C(=O)c2cnc[nH]2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583468 VTZKRFABVYWHMW-QFIPXVFZSA-N 460.578 4.188 0 40 JIAB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(F)(F)[C@H](CO)C3)c12 1556756768 BAARKAIOGIQKDK-AWEZNQCLSA-N 455.383 4.307 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3c(C)nn(C)c3C)Cc3ccccc31)N2CC 2037940834 NLCNQZJLSQYOQU-RPBOFIJWSA-N 493.696 4.388 0 40 JIAB CCc1cc(C(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3Cc2cccnc2)no1 2037946891 RGZPARWQAQUQQF-RPWUZVMVSA-N 487.604 4.064 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 885226 UQWGBRAUNCQCQC-IBGZPJMESA-N 465.575 4.001 0 40 JIAB CCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21 938469 WQRSKPSRAWUWKZ-HXUWFJFHSA-N 484.354 4.376 0 40 JIAB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 955821 LNDOYSCYUHMQEW-OAQYLSRUSA-N 454.914 4.371 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 1329195 IJSBGFMSRALGEI-QFIPXVFZSA-N 484.618 4.204 0 40 JIAB CCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)c1 1339328 YVIGTMMXRVBWTM-SANMLTNESA-N 499.527 4.107 0 40 JIAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(C)c(Cl)c4)C3)n2)cc1OC 1362963 BVJVOOUZNREMTD-INIZCTEOSA-N 477.970 4.284 0 40 JIAB COc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(F)cc2)cc1S(=O)(=O)N1CCCc2ccccc21 2651670 BFNGYPWXVLBPAL-QGZVFWFLSA-N 497.544 4.404 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1cccc(Br)c1 2661565 ZPOHMWOLTBOFPN-UHFFFAOYSA-N 498.764 4.266 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCc3ccc(OC)cc3)ccc2C)cc1 3256435 YEBIHPMWIYHCHH-UHFFFAOYSA-N 468.575 4.176 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCCOc3ccc(Cl)c(C)c3)CC2)c(C)c1 3411029 PYQUJSJTYSDXMK-UHFFFAOYSA-N 479.042 4.266 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2ccccc2F)s1 3469385 VJUSSJAVXGSRFC-UHFFFAOYSA-N 459.572 4.172 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc2c1CCCCC2 3571212 IBTSBKNPCLJZGO-UHFFFAOYSA-N 487.559 4.313 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1 6577798 YPHMJHIBPYBVFG-UHFFFAOYSA-N 465.554 4.465 0 40 JIAB COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 8727136 GLGUZBFVEVFJGD-LJQANCHMSA-N 483.977 4.039 0 40 JIAB O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 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LDBUHWGCLMRNFR-KRWDZBQOSA-N 458.591 4.286 0 40 JIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9712540 MJKFMTXDEUQFLI-FQEVSTJZSA-N 462.575 4.372 0 40 JIAB Cc1ccc(-n2ccnc2S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1 9795310 YLXREAHXVVQCSM-GOSISDBHSA-N 472.636 4.167 0 40 JIAB CCOCCCNC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1 9834991 DYLOCWDUJHAGHB-SANMLTNESA-N 489.572 4.045 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)c1 9884459 VSELPICDLSBLBU-FOCLMDBBSA-N 463.559 4.118 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 9886164 VFXAIYJWAABILO-OQLLNIDSSA-N 452.532 4.465 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 9950186 BKGSIFZFXRJTRX-UHFFFAOYSA-N 494.473 4.393 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1C 10360176 CUXZMLDGCRLAHU-UHFFFAOYSA-N 457.365 4.390 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 10440538 TVFYIIGYDJHPLC-HXUWFJFHSA-N 498.580 4.022 0 40 JIAB CC[C@H](C)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(OC)c(OC)cc2Br)cc1 11055403 OUHPNCDIPMSLIJ-AWEZNQCLSA-N 499.427 4.239 0 40 JIAB COc1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl 11233876 DYSSYNIHWUAGJE-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCCC1 12539583 YJFACZMIMIJISO-UHFFFAOYSA-N 477.633 4.210 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)NCCc1cccc(Cl)c1 12765155 HCVHBKUSJNIBGO-UHFFFAOYSA-N 494.038 4.107 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 12847974 UWDHJSNUBHQZBW-FXAWDEMLSA-N 474.439 4.211 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cc2)cc1 12908606 JQKZHBRNCOIWRQ-HSZRJFAPSA-N 463.509 4.480 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N(C)Cc1ccc(OC(F)F)cc1)C2=O 12985514 NPDDKSKOJBQUAZ-UHFFFAOYSA-N 465.541 4.163 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21 13023682 PVIZNUVBSKPCJQ-MHZLTWQESA-N 498.631 4.252 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N2CCCC2)cc1 13121177 IRENMABSRBJIAB-VWLOTQADSA-N 479.602 4.063 0 40 JIAB S=C(N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1)Nc1ccc(Cl)cc1 13301964 RYORGBIVIPQRPA-UHFFFAOYSA-N 464.959 4.058 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(CC)ccc2[nH]c1=O)C1CCCCC1 13499261 MUGHKRCVPQXTBS-XMMPIXPASA-N 466.630 4.400 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680591 KGHUKCAWXMKVLJ-HSZRJFAPSA-N 450.560 4.294 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1SCc1ccccc1 14022746 FNHOMUUXQWXHNT-UHFFFAOYSA-N 498.626 4.017 0 40 JIAB NC(=O)[C@H]1CN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)c2ccccc2O1 14252544 GESDZOBUYBSUDD-HSZRJFAPSA-N 472.932 4.145 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2Cc2ccccc2)c1 15910477 YHMHHCMQNSKINU-UHFFFAOYSA-N 458.967 4.199 0 40 JIAB C[C@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1-c1ccccc1 16046898 BNZRAXADOFIONE-SFHVURJKSA-N 478.570 4.455 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccccc3OC)C2)cc1 16693585 CHHAQEIIDDKUTR-FQEVSTJZSA-N 453.520 4.041 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005673 ZIEJBAMZONFOPA-HSZRJFAPSA-N 496.629 4.357 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1C 20006894 JYRKTSFQFBQJCL-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(SC)cc3)cc2)c1 20021030 ZSIOIDJXRGHRNT-KRWDZBQOSA-N 486.615 4.474 0 40 JIAB Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21066036 JIVYEEIGWCCDOV-UHFFFAOYSA-N 451.537 4.241 0 40 JIAB CCN(Cc1ccc(Br)s1)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O 22017338 PKQDCSCEEIMDBS-UHFFFAOYSA-N 465.394 4.221 0 40 JIAB COC(=O)[C@@H]1C(=O)[C@]2(Cc3c(ccc4ccccc34)N(Cc3ccc4c(c3)OCO4)C2)C(=O)CC1(C)C 22145970 KEPXWGAFYVCEIN-YZNIXAGQSA-N 499.563 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(C)cc2)cc1OC 22278376 ZIBKTSDXXMXWJJ-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc(Cl)c(C(F)(F)F)c1 22338436 JKJBXBNEOHUYRL-SFHVURJKSA-N 460.905 4.319 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1C 22373451 OLLBNKQIWBFJRC-LJQANCHMSA-N 450.608 4.048 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22429188 JOHPSBDKYZTYHK-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 22708083 AIJSPLXFGFQHNU-MRVPVSSYSA-N 472.419 4.414 0 40 JIAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22790608 DQADIFXPTXKUKH-HXUWFJFHSA-N 468.667 4.087 0 40 JIAB Cc1cc(C(=O)CN2CCN(CC(=O)N3CCCC3)CC2)c(C)n1C(c1ccccc1)c1ccccc1 22805085 JTYGWRISTIAYSC-UHFFFAOYSA-N 498.671 4.165 0 40 JIAB COc1c(Cl)cc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1Cl 27662876 GFHSSBJTXSTTBM-NSHDSACASA-N 497.194 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccco3)c3ccc(C)cc3)C2)cc1 29473454 CIHFMRBKCYBJRQ-FQEVSTJZSA-N 468.575 4.231 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1 29794200 ISAWGZPCYXZYGE-NRFANRHFSA-N 452.530 4.074 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 30859140 HZDFSZBQWIMYFB-FQEVSTJZSA-N 466.987 4.317 0 40 JIAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cccnc1Nc1cccc(C(F)(F)F)c1 31040354 PTQYTZGEYYYOKS-UHFFFAOYSA-N 458.440 4.472 0 40 JIAB COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1Cc1cc(OC)c(OC)cc1-2)C(C)C 32093270 KTVIBYWFBLSJKV-NRFANRHFSA-N 483.952 4.042 0 40 JIAB COc1ccc(OC)c([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)c1 32623116 LLFFXCUIBZJPDT-QFIPXVFZSA-N 493.560 4.087 0 40 JIAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 32836934 BFOXGQSYNHLGSO-IBGZPJMESA-N 471.966 4.180 0 40 JIAB COc1ccc2[nH]c(C(=O)NCc3ccc(OC)c(OC)c3)c(NC(=O)c3ccccc3)c2c1 33252547 RAIIRNQRPYUEEK-UHFFFAOYSA-N 459.502 4.376 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 33780719 BBVSZVJXLLKFOA-ZJYIUVRYSA-N 476.623 4.185 0 40 JIAB O=C1CN(C(=O)COC(=O)c2ccccc2NCCc2ccc(Cl)cc2)c2ccccc2N1 40013466 YYOPFPADLHPJDJ-UHFFFAOYSA-N 463.921 4.137 0 40 JIAB CCc1ccc(OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 41155261 PAFPPZUFLOSVKE-LJQANCHMSA-N 473.982 4.143 0 40 JIAB O=C(NCc1cccnc1)[C@@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 48990787 XIXCZDONBFSZJF-QGZVFWFLSA-N 484.423 4.318 0 40 JIAB Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(Nc2ccc(Oc3ccccc3)cc2)n1 54147105 VZPPITFOBIQXPD-UHFFFAOYSA-N 471.540 4.451 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccccc4Br)c3)nn12 57316264 IBGJGDVCEXYVSH-UHFFFAOYSA-N 487.408 4.305 0 40 JIAB C[C@@H]1CN(Cc2cccc(CNC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)c2)CCO1 57997135 OYVKKEAZBPFANL-HXUWFJFHSA-N 458.562 4.481 0 40 JIAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1F 67289354 SIZZCYKRXATCOZ-UHFFFAOYSA-N 499.296 4.114 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C[C@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1 100574622 TXHXNDUPPMIKFP-SFHVURJKSA-N 456.545 4.296 0 40 JIAB COc1ccc(C(=O)[C@H](C(=O)C(=O)NC2C3CC4CC(C3)CC2C4)c2ccc(OC)cc2)cc1 102985610 ITGBKVMWMJHAOX-OONUHZKASA-N 461.558 4.180 0 40 JIAB O=C1N[C@H](c2ccc(-c3cccc(F)c3)o2)[C@@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 105599751 SZFMCXIQFSYJME-WAOWUJCRSA-N 466.362 4.329 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2ccc(Br)cc2)cc1 139958129 GRDNSNIZMRLCDF-UHFFFAOYSA-N 479.440 4.207 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCCOc1ccc(OC)cc1 222667098 NMHPDAZVGPOMSM-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB COc1cccc(OC)c1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 222809841 KJNJAQVGNOWYJF-UHFFFAOYSA-N 498.601 4.125 0 40 JIAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223138241 JREWGXIVEOBHRK-RUZDIDTESA-N 464.993 4.021 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 223715173 CPOJKVZEDNHZKM-JOCHJYFZSA-N 452.595 4.155 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1C 223926209 JHSOUFYBTHARMD-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224119617 IUYKWQUNTGSZTI-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)s1 224465178 YOHPDSAMBGVDRA-UHFFFAOYSA-N 489.431 4.401 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1 224574040 RNCMOUQVNGPRMM-SANMLTNESA-N 460.574 4.240 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 225001471 SOBCNMFCVPHRRL-NRFANRHFSA-N 464.606 4.299 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c(C)c1 225533932 UGFOFVIGJANBGO-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB O=C1CC2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)Oc2c1cccc2C(F)(F)F 225827795 OUAZCKHBFKZLMO-UHFFFAOYSA-N 457.445 4.174 0 40 JIAB COc1ccc(CN(C)C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225982204 LAWRXUHVQBQQBT-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 226402371 DBHKTQLGYSTHKU-ZWBKVBTKSA-N 474.557 4.188 0 40 JIAB Cc1ccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1 257227527 FPTZLRGMBCEDIL-AREMUKBSSA-N 470.997 4.341 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 260833411 WHTYJKWNJJTIGF-LBNVMWSVSA-N 483.612 4.052 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C 260912186 AMZWWCAEUDLDCK-UPVQGACJSA-N 456.652 4.464 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260919714 NCYQPOZJVBRVIV-ZGNKEGEESA-N 463.559 4.280 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1ccc(C)cc1 408585086 CJIVUEBTTAZZPK-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB CC[C@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408590743 KTDUJRIMHXEDSP-AWEZNQCLSA-N 459.395 4.420 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1 408621778 MFYRZSCPLZJQNJ-UHFFFAOYSA-N 485.005 4.091 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408652651 DQZYRGIXELWMPZ-PTUXOGIPSA-N 474.557 4.250 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408669435 WCIFPAPUHHJRJF-FGZHOGPDSA-N 460.530 4.063 0 40 JIAB COc1ccc(C2=N/C(=C/c3cc(Br)cc(Br)c3O)C(=O)O2)cc1 408839300 QJOCFAVUVQAVQV-VGOFMYFVSA-N 453.086 4.270 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409342836 GVVUATCJCOUUMK-UHFFFAOYSA-N 496.593 4.221 0 40 JIAB CC(C)(C)OC(=O)N1CCn2ncc(C(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)c2C1 585091716 CWYBMRPQHFXJLC-UHFFFAOYSA-N 490.560 4.175 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCC3CCN(C)CC3)ccc21 643577102 FMZFTVCXRLSVLW-UHFFFAOYSA-N 456.675 4.286 0 40 JIAB CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)C)cn1 936069005 PZEVZZMJUWJGBG-REWPJTCUSA-N 475.628 4.396 0 40 JIAB COc1ccc([C@@H](CC(=O)N[C@@H]2CCc3cc(OC)c(OC)cc32)c2oc(C)cc(=O)c2O)cc1 1547138714 FSRKCRNGQBRTNV-NHCUHLMSSA-N 479.529 4.005 0 40 JIAB biogenic CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C(C)(C)CC)cc2c1 925901 GRFWXFQKJYVMIB-UHFFFAOYSA-N 474.609 4.433 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(C)cc2)c(C)c1 979608 PSMSFRUETKMSQR-UHFFFAOYSA-N 452.580 4.132 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 1107870 YKIOXXHFNLNWSD-NSHDSACASA-N 485.119 4.045 0 40 JIAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccccc12 2690468 OAWRIMBWVVAPLA-UHFFFAOYSA-N 459.531 4.039 0 40 JIAB CCOC(=O)c1c(N)oc2c(-c3ccc(C(=O)O)cc3)c3c(C(=O)OCC)c(N)oc3cc12 2797522 GIQNBMBHQQVMDE-UHFFFAOYSA-N 452.419 4.062 0 40 JIAB COc1ccc(O)c(C(=O)c2cc(C(=O)NC3CCCCC3)c(=O)n(C3CCCCC3)c2)c1 3261239 AJZAFXSZBAWCTQ-UHFFFAOYSA-N 452.551 4.361 0 40 JIAB Cc1c(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 3312322 AJNQFBCJTYQJQJ-UHFFFAOYSA-N 456.502 4.024 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N(C)Cc1ccccc1 3506909 HFPHTYCAPQOEPV-UHFFFAOYSA-N 493.990 4.271 0 40 JIAB COCCn1c(SCC(=O)NCCC(C)C)nc2scc(-c3ccc(F)cc3)c2c1=O 3548391 ZDYCVFSJICWKEA-UHFFFAOYSA-N 463.600 4.165 0 40 JIAB C[C@H](NC(=O)CCCCCCC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 5221323 JVKYCWVBOGIFCQ-RXJAJXMTSA-N 496.604 4.016 0 40 JIAB biogenic CCOc1ccc(OCC)c(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCOC)c1 6600676 PDNGAJYPHNUFLT-UHFFFAOYSA-N 491.635 4.249 0 40 JIAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 8433343 CNUPLXXIAHJYQI-HSZRJFAPSA-N 496.951 4.019 0 40 JIAB Cc1cccc(N(Cc2ccccc2)C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c1 8734384 GPVWLOUAIVJQIZ-UHFFFAOYSA-N 479.631 4.477 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1-c1nn2c(C)nnc2s1 8832803 MOWXTLOZRJJCAB-UHFFFAOYSA-N 474.571 4.450 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 8898348 XUXZPCGHVWQIGS-CVEARBPZSA-N 475.661 4.265 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 8899612 QYNQOHSYERWRRP-UHFFFAOYSA-N 487.405 4.120 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccccc3NC(C)=O)o2)cc1 9062261 IGZAHTOVQXTQMF-UHFFFAOYSA-N 471.473 4.208 0 40 JIAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc(OC)c1OC 9123909 CYDHIXAHGZFDKM-XMMPIXPASA-N 481.549 4.168 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1cccc(OC)c1)S2 9239437 YLMWVBOITGJKRJ-SFTDATJTSA-N 453.568 4.036 0 40 JIAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)[C@H]3COc4ccccc4O3)nc12 9274229 XNCZGLFDEYCIRH-HXUWFJFHSA-N 463.515 4.082 0 40 JIAB COc1cccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)c1 9295246 YXRGFODEQFKLJC-PKTZIBPZSA-N 473.558 4.264 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)ccc1OC(=O)c1ccccc1 9404970 PGUFDJGRCHOZLL-XMMPIXPASA-N 496.527 4.219 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3N2)cc1OC 9410613 SSDLHDGRGKBIEW-LRDDRELGSA-N 451.405 4.109 0 40 JIAB O=C(N/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccco1 9434193 BBIPBBIFDUJWFY-GNSOHCBRSA-N 498.366 4.165 0 40 JIAB Cc1c(C(=O)O)sc2nc(CSc3nnc(-c4ccccc4)n3Cc3ccco3)[nH]c(=O)c12 9465574 YAGCQBULWVXMLF-UHFFFAOYSA-N 479.543 4.183 0 40 JIAB CCCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nc2cc(S(N)(=O)=O)ccc21 9507097 RMDGJVFFBGWQHN-UHFFFAOYSA-N 499.033 4.027 0 40 JIAB COc1ccc(Cl)cc1-n1c(S[C@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 9507399 IBWZSMSTGAREJW-WDEREUQCSA-N 464.012 4.200 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 9512857 DWWVUBDSQMCQBB-DLBZAZTESA-N 494.642 4.497 0 40 JIAB CC(C)(CNC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)N1CCCCC1 9634134 DJZSLYQMHOZNDO-UHFFFAOYSA-N 467.994 4.274 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)Nc1nc2ccc(F)cc2s1 9670830 AWFGOURTVFRPSO-CQSZACIVSA-N 470.551 4.055 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc5c(c4)OCCO5)cc3C[C@H]2C)cc1 10326950 NRVTWFHDVOSCFK-QGZVFWFLSA-N 464.543 4.158 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 10334383 MAVARNIIBREHFP-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 10731034 UBTRDOWZHPQGOP-INIZCTEOSA-N 464.971 4.007 0 40 JIAB CCN(CC)C(=O)Cn1c([C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 12062080 ZAMMUUXDJGMODZ-MRXNPFEDSA-N 454.958 4.087 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2 12588312 XUCYLVXXWKZYPE-UHFFFAOYSA-N 467.457 4.382 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(C(=O)N(C)C)cc1)CC2 12745530 AGZYTPJWEYKCJR-VWLOTQADSA-N 479.602 4.053 0 40 JIAB CCc1ccc([C@@H](CNC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)N(C)C)cc1 12777725 ZKTQJFQJBFYSPP-MUUNZHRXSA-N 498.627 4.308 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)COc2ccc(Br)cc2Br)C1 12906161 BQXPTSKTVNRWHP-CQSZACIVSA-N 496.199 4.468 0 40 JIAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N[C@@H](CCCc2ccccc2)c2ccccc2)C1=O 12973083 UVUXCTLXXKKSIB-CUBQBAPOSA-N 473.548 4.473 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)NCc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 12991942 LRKMSGCMVKIIJD-GMAHTHKFSA-N 488.569 4.144 0 40 JIAB CN(C)C1(CNC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)CCCCC1 13010481 IWJKGPBZZCJYQP-UHFFFAOYSA-N 478.058 4.155 0 40 JIAB O=C(Nc1ccccc1N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 13028057 SDJZFESIYKEPJP-UHFFFAOYSA-N 461.587 4.286 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)c1 13141512 ADKYXTMAMJYSIL-UHFFFAOYSA-N 468.575 4.314 0 40 JIAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4C)c3)nc2s1 13368551 LNLLQTCTHQEDSM-UHFFFAOYSA-N 464.547 4.008 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2OC)N2CCN(c3cccc(C)c3C)CC2)cc1 13504991 UCKXQODUIIZBAT-NDEPHWFRSA-N 498.631 4.267 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 14094950 AIGOEBXLKFLPDB-SANMLTNESA-N 477.948 4.342 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 14426172 MOHVTOHKMSIWPO-LJQANCHMSA-N 455.363 4.378 0 40 JIAB O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 15912818 HZMSNJUBPNYUAW-UHFFFAOYSA-N 497.038 4.179 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)NC(=O)N[C@@H]1C 16044787 JAGISTQRBPFEDP-GFCCVEGCSA-N 485.949 4.292 0 40 JIAB COc1ccc(C)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 18411638 RSRZJCOSGULZDP-QHCPKHFHSA-N 476.529 4.023 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)cc2c1 19568200 MFJKMNBRHVEHAW-MHZLTWQESA-N 494.574 4.467 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 19937957 FDYWAHYLFXRWDV-IBGZPJMESA-N 468.575 4.167 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 20112458 PZRSAFPACYCKOC-UHFFFAOYSA-N 472.998 4.020 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 20455113 BVWNPDWEUAEDAS-UHFFFAOYSA-N 483.977 4.301 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cc(C)ccc2n1 21156955 ZMAYZXMKFXQZOW-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB Cc1cccc(-c2noc(CN(C(=O)COc3ccc(I)cc3)C(C)C)n2)c1 22257730 LKPIGSPLAMFZKR-UHFFFAOYSA-N 491.329 4.466 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 23128269 MHBSRVQXOGCGIJ-CQSZACIVSA-N 488.541 4.358 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4c(F)cccc4F)CC3)c2cc1C(C)C 23425503 SFVSYWVHSMKKSN-UHFFFAOYSA-N 476.545 4.010 0 40 JIAB C[C@@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1cc(Cl)ccc1Cl 23717347 LMYXIISLWNIWMG-CAOLDBJHSA-N 498.407 4.391 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)O[C@@H](C)C2 24317263 UVYGCPTXXPVWCF-HNNXBMFYSA-N 472.588 4.201 0 40 JIAB COc1cccc(-n2c(SCCN3CCOC3=O)nc3sc4c(c3c2=O)CCCCC4)c1 24978584 SWHGJVDYOVERKE-UHFFFAOYSA-N 471.604 4.269 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nnc23)cc1 25393706 YGHFLOOQBVVFOZ-NNMXDRDESA-N 489.645 4.434 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1Cl 32127797 GLPHVMJDTDLWQG-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB CN(C)C(=O)CN(Cn1nc(Cc2cccs2)n(C2CCCCC2)c1=S)CC(F)(F)F 32926907 RJMJCTNZKAWFDB-UHFFFAOYSA-N 475.606 4.482 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)N2CCCCC2)cc1OC 32937591 KAYYDSPIRANJDU-UHFFFAOYSA-N 452.960 4.093 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 36395284 CDRGQOVJUUFEEM-MHZLTWQESA-N 452.558 4.409 0 40 JIAB Cn1ccnc1[C@](O)(CCNC(=O)NCCC(c1ccccc1)c1ccccc1)C(F)(F)F 40121941 UTRGMSAXARBRPG-HSZRJFAPSA-N 460.500 4.082 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1OC 44841161 KCXUBMBSXZZEGZ-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB CSc1nn(CC(=O)NCc2ccccc2Cl)c(N)c1-c1nc(-c2ccc(C)cc2)no1 46914515 QZTKQFPIGRJIQH-UHFFFAOYSA-N 468.970 4.182 0 40 JIAB O=C(NCc1cc(F)cc(F)c1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421162 WBQSAZSBOYEXFC-KRWDZBQOSA-N 480.540 4.463 0 40 JIAB CCOC(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1 52537215 SLDHMWQQBRXOPJ-UHFFFAOYSA-N 456.391 4.365 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1Cl 67318167 MKDAFRRWSGXIME-UHFFFAOYSA-N 487.903 4.414 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c2cnn(Cc3cccs3)c2n1 72260215 POMKPTYQMKJOMV-QGZVFWFLSA-N 475.574 4.011 0 40 JIAB CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@H]1c1ccc(Br)cc1 95946212 IMUVVVNWFOFCPY-NRFANRHFSA-N 474.399 4.486 0 40 JIAB Cc1nc2sc([C@H](c3cccc(Cl)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 96809890 BWDGFQLLIPUIMA-FQEVSTJZSA-N 453.999 4.365 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 101727431 BXNCWHIJVVODIN-KCAOPCNBSA-N 484.552 4.453 0 40 JIAB C[C@H](NC(=O)COc1ccc(Cl)cc1C1CCCCC1)c1cccc(S(N)(=O)=O)c1 107917282 JRPCAAVLOKGVJB-HNNXBMFYSA-N 450.988 4.291 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1OC 222883799 XRKBNKNNPLQAJQ-FQEVSTJZSA-N 478.564 4.428 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)Cc1ccccc1Cl 223001325 XEADMTSENXQSKV-UHFFFAOYSA-N 490.984 4.136 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223279174 BDFHWGPPSMSYNT-NHCUHLMSSA-N 470.440 4.169 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 223288558 JGJGOBJGBKKVJK-MHZLTWQESA-N 474.601 4.486 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223519696 OIMZUZKJJUMSQN-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 223592709 LAUGQWYAMQUXFA-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 223890241 RJEOPRXVVPRKET-MRXNPFEDSA-N 477.374 4.443 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(OC)cc1 223977719 XXPZMXGBSUHVRY-AREMUKBSSA-N 460.574 4.240 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224273875 NSRHZRXAPHPEET-VWLOTQADSA-N 489.616 4.237 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)s1 224335704 HRFZFDMVDMLPED-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 225210079 JKYXOTFZCQKJQD-RUZDIDTESA-N 486.584 4.478 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1)c1ccc(OC)c(C)c1 225580321 SOJYWVNGEXGLLJ-QHCPKHFHSA-N 458.624 4.121 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225594718 CJQFMLQKQNSGCD-XMMPIXPASA-N 450.966 4.413 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1c(F)cccc1Cl 225848688 BAUQBVSBXNEWQH-FQEVSTJZSA-N 489.034 4.082 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226002862 JCRBQZZEYHCYFO-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CN(Cc1ccccc1F)C(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 226002997 YKNNZUALORQHGW-UHFFFAOYSA-N 474.985 4.371 0 40 JIAB CC(C)(C)c1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 245228656 BCMYMRLPZJCJOQ-VXKWHMMOSA-N 466.043 4.067 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccc(Cl)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 248076300 BFEJISZMPJSCAR-UARRHKHWSA-N 469.928 4.410 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CC[C@]4(CN(Cc5ccc(F)cc5)C(=O)O4)C3)CCOCC2)c1 257332348 XWXUWJAGVNCYMO-AREMUKBSSA-N 466.553 4.114 0 40 JIAB Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)C(C)(C)NC(=O)Cc3ccccc3)C2)c1 257338458 YXMIZKJCSMRZDD-QFIPXVFZSA-N 472.589 4.421 0 40 JIAB COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCc3ccc(F)cc3)n2)c(OC)c1 257343810 ZUMWMCSHIKVBJE-QFIPXVFZSA-N 451.498 4.458 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1ccc(OC)cc1)S(C)(=O)=O 260912131 AIXWHJKUQUSJOB-RPWUZVMVSA-N 458.624 4.386 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C)ccc3C)C2)cc1Cl 408621619 LSQHKMQMALXUIP-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(C)c3)C2=O)cc1 409022610 CNPZXXMXILGUOH-HZHRSRAPSA-N 455.514 4.414 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1 409199732 CZHJDDJXRDEFER-NDENLUEZSA-N 478.482 4.328 0 40 JIAB O=C(OCc1ccc(I)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 409218061 CNCBAVBLARTZJA-UHFFFAOYSA-N 483.261 4.449 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 409353938 VBUMJAUSMYERGY-UFWORHAWSA-N 476.938 4.349 0 40 JIAB O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 522855934 IWWRITSGIHVLBE-UHFFFAOYSA-N 457.511 4.460 0 40 JIAB COCCN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105821 QBTFNFFYLHZCRS-ZEQRLZLVSA-N 467.009 4.284 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4ccccc4n3)CCO2)C1=O 643556587 LZRQOFPANUOSCJ-GDLZYMKVSA-N 487.600 4.100 0 40 JIAB Cc1cc(C)n(CCc2nc3c4ccccc4n(Cc4cccc(C(F)(F)F)c4)c(=O)n3n2)n1 1889040943 XGCYDJCWSIFEMN-UHFFFAOYSA-N 466.467 4.167 0 40 JIAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 2037872574 ILNNIHXTGQTRCN-UHFFFAOYSA-N 460.239 4.475 0 40 JIAB Cc1ccc(C(=O)c2ccc(CC(=O)OCCCCCC(=O)OCCCCCC(=O)O)[nH]2)cc1 2061000026 SUKWSSLPNXNMAA-UHFFFAOYSA-N 471.550 4.388 0 40 JIAB CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 676814 ZIIDZJMJTWONCY-MRXNPFEDSA-N 468.579 4.425 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc12 926927 ZQKSZAURZNNOMK-UHFFFAOYSA-N 486.576 4.178 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 928149 WKWQZEHYTFCGND-UHFFFAOYSA-N 480.634 4.230 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Br)cc1F 942433 GQVSCRIOFFNLHC-UHFFFAOYSA-N 456.318 4.098 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376203 KDAXEGYLINGXOB-MHZLTWQESA-N 494.555 4.073 0 40 JIAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3C[C@H](C)O[C@@H](C)C3)c2cc1OC 2231141 SBALXOUCUWOAJC-HOTGVXAUSA-N 453.539 4.335 0 40 JIAB Cc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc4nsnc34)n2)cc1 2654334 LQUDOUPDDRXCAO-GOSISDBHSA-N 499.643 4.305 0 40 JIAB O=C(O)/C=C/C(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 2701474 GFCGKUDLWZLBBD-BUHFOSPRSA-N 495.535 4.480 0 40 JIAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)c1ccc(O)cc1O 3310509 QKAYDPRNGWPMEL-UHFFFAOYSA-N 451.479 4.372 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CCOc4ccc(Br)cc4)C3=O)ccc2c1 3326282 PXJODYPUVIFPQZ-QHCPKHFHSA-N 469.335 4.457 0 40 JIAB CCCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 3528552 CQBYCMZRCILTOP-UHFFFAOYSA-N 484.556 4.406 0 40 JIAB Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 3634488 IMDMMHSHFQTNPS-NBMJBFSESA-N 457.548 4.414 0 40 JIAB CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 3636445 WWAPOLBJSPAIPV-HSZRJFAPSA-N 466.559 4.488 0 40 JIAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)s1 8590397 UYHIGLFDZOSEGN-IBGZPJMESA-N 479.489 4.273 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)c3c[nH]nc3-c3ccc(OC)cc3)n2)cc1 8724113 SCCKHIIUBIHBKZ-UHFFFAOYSA-N 461.522 4.287 0 40 JIAB Cc1nc2sc(C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c(C)c2c(=O)[nH]1 8884123 YXBPAAIFEJVYSY-UHFFFAOYSA-N 459.833 4.069 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1F)S2 9295049 FOYUCMLCUMCSAB-RBUKOAKNSA-N 461.950 4.430 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)nc12 9427589 RRNAMDSXIQSFRU-AWEZNQCLSA-N 475.592 4.129 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)s1 9478630 IQGUNWNLLMULDY-UHFFFAOYSA-N 451.577 4.434 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1cccc(F)c1 9493347 VPKVAUVTGHGAPK-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)c1 9540035 RUOPEVISGXVOFL-WYMLVPIESA-N 452.532 4.465 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c1 9569271 JEQPZCUEUDUVRF-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB CCOc1ccc2nc(N(Cc3ccccn3)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1 9708014 HJJJSRNMPAMTNO-UHFFFAOYSA-N 467.572 4.341 0 40 JIAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N2CC(=O)Nc1ccccc1C 9752997 DBMWDRUGRUJJAH-SANMLTNESA-N 475.545 4.361 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1C 10442477 GYIJISNECWPCDX-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB Cc1c(C(=O)Nc2ccc(N3CCOCC3)cc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1 12274454 HRJFDNJFNDMGOG-UHFFFAOYSA-N 480.528 4.473 0 40 JIAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cc(C)ccc3C)c2=O)CC1 12414391 STRZVDNBMNYQJJ-UHFFFAOYSA-N 467.635 4.222 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(-n2ccnc2)cc1 12556818 IYCVFJVEDVAQLU-KRWDZBQOSA-N 464.522 4.303 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)NCc1ccc(Cl)cc1Cl 12567933 LYZWIUVFIJVRFK-UHFFFAOYSA-N 496.394 4.386 0 40 JIAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2N)cc1 12700451 CRIROXKKAYBWSW-LLVKDONJSA-N 452.367 4.484 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)cc1 12833750 QBDYQEWBUAQIFE-LBPRGKRZSA-N 466.592 4.153 0 40 JIAB COc1ccccc1[C@@H]1C[C@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2N1 12847588 NRRJKKBSUSMFBT-OXJNMPFZSA-N 474.439 4.211 0 40 JIAB CCOC(=O)C1=C(C)Nc2nc(C)nn2[C@@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 13097496 YAFIJPLXASUNMS-JOCHJYFZSA-N 452.486 4.165 0 40 JIAB Cc1ccc(NC(=O)c2sc3nc(CSc4nnc(C5CC5)n4C)[nH]c(=O)c3c2C)c(C)c1 13164778 AYXSBBUZHHQWKR-UHFFFAOYSA-N 480.619 4.460 0 40 JIAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500165 YQPZRSBRPGZCGP-HSZRJFAPSA-N 480.613 4.062 0 40 JIAB COc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@@H](C(=O)NC(C)C)c2ccc(C)cc2)cc1 13501416 GMSQZTOAUWZALA-HHHXNRCGSA-N 488.588 4.416 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc32)C1 13562499 NIISXDPMLZXIOD-CALCHBBNSA-N 454.571 4.411 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 13668674 OBXYQLATGKWBIQ-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)cc3)cc2)n1 13981516 LIPNACHYDOGOJI-UHFFFAOYSA-N 454.552 4.035 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)cc2)o1 14372610 XTZZDCXUQAVLTD-UHFFFAOYSA-N 457.515 4.282 0 40 JIAB CC(=O)NCCc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)s1 14679743 PURMWTGDCFYGTI-ZRDIBKRKSA-N 479.602 4.036 0 40 JIAB COc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C(=O)O2)cc1 15216033 NSTHKWHAYKSNDB-STZFKDTASA-N 479.510 4.124 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 15597071 PLFLUXTTZUBZPI-SANMLTNESA-N 482.646 4.338 0 40 JIAB CCOCc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)oc2ccccc12 15853972 YAVJYNNFNHAQJO-CALCHBBNSA-N 472.563 4.020 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)NC(=O)NCc2cccs2)nnc1-c1ccncc1 16215953 UKWXNVKPXNENCR-UHFFFAOYSA-N 499.021 4.471 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 19946889 CAVKMGKRCUPXMU-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 20014493 LXRAHZICPZCQIN-NRFANRHFSA-N 496.629 4.123 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 20106125 RMJORCAEERBULQ-XMMPIXPASA-N 458.624 4.141 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1C 20573840 QIQNYSJXAYGBLW-AREMUKBSSA-N 457.555 4.222 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1 20802172 OXTSFWSGQSPNMS-FTJBHMTQSA-N 499.567 4.377 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 20889269 OZHVNZALLGMWAL-UHFFFAOYSA-N 470.934 4.130 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)[nH]c(=O)c23)C1 21882447 AVNZJYKMOVPGFY-OAHLLOKOSA-N 471.026 4.044 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1cccc(OCc2ccc(F)cc2)c1 21972687 MZRXCTKKYRIVJO-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccc(F)cc2)CC1 23182138 JYIHYNKMUQPQIY-HOYKHHGWSA-N 489.638 4.126 0 40 JIAB CCN(CC(=O)N1CC[C@H](C)Sc2ccccc21)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 23846624 GNEFBMWFEXSZAE-HNNXBMFYSA-N 456.999 4.316 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1OC 26119759 BVDFZLISFOCFJO-UHFFFAOYSA-N 464.609 4.243 0 40 JIAB C[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27745269 YCOGKDYXQNMTFL-VQIMIIECSA-N 475.513 4.208 0 40 JIAB COc1ccccc1-n1c(CNc2cccc(C)c2)nnc1SCC(=O)NC1CCCC1 28047519 SXJJLPOQJNUISD-UHFFFAOYSA-N 451.596 4.347 0 40 JIAB COc1ccc(Cn2nccc2NC(=O)c2cc(=O)c3ccc(Br)cc3o2)cc1 28293662 HWDXPIREBRFXCB-UHFFFAOYSA-N 454.280 4.061 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cnc3c(c2)c(C)nn3C)CC1 29794481 WDUFXUFRMVVKAE-QFIPXVFZSA-N 452.530 4.005 0 40 JIAB Cc1cc(C)cc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 32996146 JSMBIDDRERIIMU-UHFFFAOYSA-N 474.590 4.097 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087616 ZPVXNUHHOGKCHA-QGZVFWFLSA-N 485.631 4.456 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccccc1C 35086196 FSHYVBMQZJUAMI-OAHLLOKOSA-N 480.619 4.438 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(Br)ccc2OC)CC1 35144836 YLGYABSKENGELC-UHFFFAOYSA-N 480.790 4.422 0 40 JIAB CC(=O)N1CCCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)CC1 40018022 WIKSNHVUVPNUBH-MHZLTWQESA-N 454.574 4.072 0 40 JIAB O=C(O)Cn1cc([C@H](C(=O)O)N2CCC(c3noc4cc(F)ccc34)CC2)c2ccccc21 40266829 CHRQNVCUWCCNSE-HSZRJFAPSA-N 451.454 4.012 0 40 JIAB Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccccc3C)nc2s1 41076608 CNXOZUGCOBMADR-UHFFFAOYSA-N 452.561 4.078 0 40 JIAB COc1cccc([C@H]2N(/N=C/c3ccc(OC)cc3OC)C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN32)c1 43741509 OCELTHNDNKWIEE-PMHPXGOBSA-N 496.567 4.496 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(F)c(Br)c3)no2)c(=O)n1-c1ccccc1 48987557 JGRZHBRPZKJWPV-UHFFFAOYSA-N 499.321 4.214 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4)nc23)c(C)c1 49009057 DSRXSRBPSRAVNK-UHFFFAOYSA-N 484.379 4.060 0 40 JIAB O=C(N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 55161869 ASWPFPAGNKQYFU-KOSHJBKYSA-N 459.498 4.312 0 40 JIAB O=C(CN1CCN(c2cccc(Cl)c2)CC1)N1CCC(c2nc3ccccc3s2)CC1 57332109 ZCKRUCFWDNWGQR-UHFFFAOYSA-N 455.027 4.478 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nnc(CN3CCCC3)n2-c2ccccc2)cc1 57478342 ZXVQYTWZTPXZTN-UHFFFAOYSA-N 464.639 4.440 0 40 JIAB O=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 58201364 JJWZRWWTFNKRGX-PRSBGKBPSA-N 464.631 4.058 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O 64791427 GQYMOFWKGIUDBU-UHFFFAOYSA-N 472.520 4.344 0 40 JIAB CCOC(=O)c1c(/C=C/C(=O)N(Cc2ccccc2OCC)C[C@@H](C)O)c(C)n(CC)c1C 78282112 CVFVYAJNNNUKRE-LGHUBQEGSA-N 456.583 4.123 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)cc1 84807962 YTRVGNYSFSQJFD-RDGATRHJSA-N 450.579 4.457 0 40 JIAB CC[C@H](NC(=O)CSc1nc(O)cc(-c2ccccc2)n1)c1ccc2c(c1)OCCCO2 96325030 LQVSLKFDCKOUDT-SFHVURJKSA-N 451.548 4.370 0 40 JIAB CCOC(=O)Cn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(Br)ccc21 100877287 GZCZZOKXFURVHR-PTYIPUSCSA-N 451.367 4.231 0 40 JIAB O=c1c(CN2CCCCC2)coc(O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 101373439 SNCGXNVYWYOIFI-UHFFFAOYSA-N 473.617 4.239 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 222526500 HDBIJKVNLMILSB-QHCPKHFHSA-N 499.380 4.353 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 223723983 UDXFNFIELQDCKA-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB Cc1cccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223915128 IGZSNSDPVUOPON-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1 223926929 TUWIBTIHJNOFOV-SXOMAYOGSA-N 496.640 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1 224512103 LCXJGZQCADYQED-QHCPKHFHSA-N 488.968 4.103 0 40 JIAB CN(c1ccccc1C(=O)NCc1cccc(CN2CCCCC2)c1)S(=O)(=O)c1ccccc1 224660365 SWDLTIDSDUZNLC-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](C)C(=O)NC2CCCCC2)c1 224750510 ZAJVCTWKLBKDQA-HXUWFJFHSA-N 468.594 4.257 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)CC2)c1C 225612704 IGQISMKOFCZGLI-UHFFFAOYSA-N 478.058 4.160 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 247650082 MKZOHXSEIUIXOP-NFMHGFPJSA-N 482.687 4.044 0 40 JIAB biogenic Cc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCN(C)CC4)C3)OC2=O)cc1 257215566 CQRTWKFHYACHER-MHZLTWQESA-N 465.569 4.017 0 40 JIAB Cc1cc(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)nc(N2CCCCC2)n1 257217534 CZJONSHIYVXAJC-FQEVSTJZSA-N 458.566 4.377 0 40 JIAB Cc1c[nH]c(-c2nccnc2C[C@H]2CCCN(C(=O)c3ccc(Cc4ccccc4F)nc3)C2)n1 257237472 HGPWXIOOHZQXBU-LJQANCHMSA-N 470.552 4.395 0 40 JIAB Cn1cncc1-c1cncc([C@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257279781 OIDYJCKMYJMACS-FQEVSTJZSA-N 456.525 4.022 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cccc3ccncc23)CC1 257342788 ZQEAHBSTYXOILY-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB Cc1cccc([C@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c1 260767900 QJSXVVFAZHELDC-YADARESESA-N 452.576 4.064 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(=O)N3CCCCCC3)C2)cc1 260912737 YKDOURSWUVUOCJ-NRFANRHFSA-N 483.634 4.051 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)CC1 408547627 KGWZDRGSCPDZNZ-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(F)cc2)cc1 408547763 MLKGQSKAECTOMG-UHFFFAOYSA-N 480.627 4.212 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)cc1C 408554063 BJFCYTMOXCXFIN-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2ccc(I)cc2)CC1=O 408641500 MEESLJHSLGPXFA-INIZCTEOSA-N 462.331 4.408 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 408648678 KBDDACPIQOFHEU-GOSISDBHSA-N 458.352 4.353 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408679304 VUMNZAXZLXZGAN-UHFFFAOYSA-N 486.521 4.129 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc1OCC 408803023 KKNFRFRARGGKCJ-UHFFFAOYSA-N 471.555 4.107 0 40 JIAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 409018959 XSOOUGHLKOISNV-UHFFFAOYSA-N 450.579 4.037 0 40 JIAB CCN1C(=O)S/C(=C\c2c(C)n(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409340788 BAEOLPFJOVOURE-NHDPSOOVSA-N 463.515 4.373 0 40 JIAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 409349204 RYECETKYJGYJCR-UHFFFAOYSA-N 470.426 4.327 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1OCC 409352326 BYTXEGPIGQCBAR-BKUYFWCQSA-N 498.557 4.011 0 40 JIAB O=C(NCC1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583753 KERPSDUJTOOMOO-UHFFFAOYSA-N 493.648 4.309 0 40 JIAB CC(C)(C)OC(=O)[C@@H]1c2ccccc2CCN1C(=O)c1cn2ccc(Br)cc2n1 1615610232 GIPZASCHJVDHKV-IBGZPJMESA-N 456.340 4.178 0 40 JIAB Cc1nc(O)c(CC(=O)Nc2ccc(Cl)cc2)c2c1C(=O)N(c1ccc(Cl)cc1)C2=O 2033970400 CFEQPXWCCJYDHB-UHFFFAOYSA-N 456.285 4.384 0 40 JIAB CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 676816 ZIIDZJMJTWONCY-INIZCTEOSA-N 468.579 4.425 0 40 JIAB O=C1OC(c2cc(I)ccc2Cl)=N/C1=C\c1ccc2c(c1)OCO2 865426 RBZHDWLVIMNHAE-ACAGNQJTSA-N 453.619 4.018 0 40 JIAB CCOC(=O)COc1ccc2ccccc2c1[C@H]1NC(=S)NC(c2ccccc2)=C1C(=O)OCC 1063494 VQDGNKLDKBPZKC-RUZDIDTESA-N 490.581 4.275 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)c1 1954092 FDQBPQIFKKWFCL-UHFFFAOYSA-N 481.936 4.289 0 40 JIAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F 2050072 GPQHWSHRWACEMI-HXUWFJFHSA-N 467.469 4.359 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2092943 YAFZCMWIBLGFSP-QHCPKHFHSA-N 477.538 4.431 0 40 JIAB Cc1c(C[C@@H](C)O)c(=O)oc2cc(OCC(=O)Nc3ccc(Br)cc3)c(Cl)cc12 2194948 HYVSQYGLIHVJAP-LLVKDONJSA-N 480.742 4.458 0 40 JIAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)cc(=O)c2cc1Cl 2223365 YWXQHDXWCYYSII-CYBMUJFWSA-N 486.977 4.466 0 40 JIAB Cc1sc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)n(Cc3ccco3)c(=O)c2c1C 2369656 PBEWJDRJDBXVIK-UHFFFAOYSA-N 469.544 4.176 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccc(OC)cc3c2=O)cc1 2687971 RWWGPKHWXCEYGL-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1 3437658 KWODQUCELGLRBM-FQEVSTJZSA-N 460.914 4.474 0 40 JIAB CC(C)c1nnc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)s1 4355594 CKELAGJMAWSHKC-UHFFFAOYSA-N 491.542 4.001 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc(-c3ccccc3F)n2C2CC2)n1 8708512 HKEXKBGSFNDFSK-UHFFFAOYSA-N 480.525 4.284 0 40 JIAB CC(=O)c1ccc(N2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)cc1 8747387 RZFJMHYGUMPVSY-UHFFFAOYSA-N 492.222 4.469 0 40 JIAB COc1ccccc1C(=O)N1CCN(c2nc(C)c3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)CC1 8758902 VQALWMHZDAIULX-LJQANCHMSA-N 490.991 4.322 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C)s2)cc1OC 8894937 TXPIKSYRORJPQI-HNNXBMFYSA-N 460.606 4.395 0 40 JIAB O=C(NCCCn1cnc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 8897325 PJTSBWXXYFYGNR-UHFFFAOYSA-N 474.995 4.372 0 40 JIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 9058214 AJKOFBHBDVRHJV-NRFANRHFSA-N 477.611 4.338 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)nc1C 9142351 OVBFAYCCMRIGKD-UHFFFAOYSA-N 455.561 4.334 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@H](CCSC)N3C(=O)c4ccccc4C3=O)n2)cc1 9440961 PDRHXYMXSYIBSA-IBGZPJMESA-N 467.572 4.175 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC1 9445021 AHWBGCLIWFVFRB-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)C[C@@H](C)CC3)cc1 9446333 ZXMOTMRRDWMPKA-HNNXBMFYSA-N 477.652 4.035 0 40 JIAB O=C(Nc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9468247 GKAKVZTWUVNQCU-UHFFFAOYSA-N 490.560 4.137 0 40 JIAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2nc3nc(-c4ccccc4)cc(C(F)(F)F)c3s2)C1=O 9469785 SCOQJKQAVCMFQI-OAQYLSRUSA-N 489.479 4.036 0 40 JIAB C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9491078 VDOXBBFPGKZQQQ-XMMPIXPASA-N 474.388 4.242 0 40 JIAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)s1 9491711 KISGWUFZQRAHSM-UHFFFAOYSA-N 498.055 4.225 0 40 JIAB Cc1ccc(C)c(NC(=S)Nc2ccc(C(=O)Nc3cccc(S(N)(=O)=O)c3)cc2)c1 9613062 XOJWZWNIJJJUHQ-UHFFFAOYSA-N 454.577 4.012 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)cc1 9633214 QOYYAEKTGOQQGC-UHFFFAOYSA-N 497.580 4.334 0 40 JIAB CN1/C(=C\C=N\c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)C(C)(C)c2ccccc21 9636254 YMDRVDDUJBLGSH-QDOJWRAMSA-N 459.999 4.375 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C1CCCC1)S(=O)(=O)c1ccccc1Cl)OCCO3 9636305 RKJQDCIHVZIKJI-UHFFFAOYSA-N 474.966 4.086 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CCCOC(C)C 9752092 MJHODTMOLNSNJL-UHFFFAOYSA-N 495.601 4.375 0 40 JIAB CN(CC(=O)NC[C@H](c1cccs1)c1c[nH]c2ccccc12)S(=O)(=O)c1ccc(Cl)cc1 9782826 RBJBKGQWDXIJAZ-FQEVSTJZSA-N 488.034 4.452 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 9863710 AMAJGNBPROIZKB-QAPCUYQASA-N 498.008 4.243 0 40 JIAB Cn1cccc1C(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 9867256 FCVQFDRFMHFACJ-UHFFFAOYSA-N 477.590 4.271 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)cc3)c(=S)[nH]c2c1 10274453 ZBSDGVCWSUJXLC-WHSLLNHNSA-N 479.602 4.448 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1cccnc1 10274479 IJTYCLXSFAPSDG-UHFFFAOYSA-N 461.385 4.093 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C)c2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccccc1 10435094 MLOZGWATCIKVKA-UHFFFAOYSA-N 462.568 4.093 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 11847410 XOBCNCAFIBBMOW-UHFFFAOYSA-N 485.587 4.356 0 40 JIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCCC(C)C)[nH]2)cc1 12112512 LFDWQGLRJUIXOI-UHFFFAOYSA-N 457.621 4.472 0 40 JIAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@@H](C)c2ccccc2)CC1 12527029 JXBLPJGBROKOIX-JOCHJYFZSA-N 498.693 4.135 0 40 JIAB Cc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCCC3)cc2s1 12533163 HBTMXRCQDDEPKW-UHFFFAOYSA-N 458.609 4.098 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3cc(-c4ccccc4)nc4ccccc34)nnc12 12545436 RWNVJOHVDMODQN-UHFFFAOYSA-N 461.481 4.153 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc2c(c1)CCC2 12549764 ONVYVVFCLRFJRZ-INIZCTEOSA-N 452.555 4.095 0 40 JIAB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=S)N[C@H]1c1cc(OC)c(OC)cc1OC 12554410 KJOBLZLHUVZWER-QFIPXVFZSA-N 456.564 4.212 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1 12713391 VZUSEYILMAXLHQ-MHZLTWQESA-N 485.588 4.377 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F 12772592 OBRAHCQJRLLWMI-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12790562 HRGIIRMULARFSP-OAQYLSRUSA-N 455.605 4.116 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1[C@H](C)c1ccccc1 12852488 FPUJFIMBWNBJCV-LJQANCHMSA-N 489.597 4.302 0 40 JIAB COc1ccc(OCCSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12978697 BJNUXAZIIAWEKD-UHFFFAOYSA-N 462.575 4.440 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13023888 WDDATXLZEQMMQN-RUZDIDTESA-N 470.577 4.214 0 40 JIAB Cc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)s1 13109455 MVQIQLDZDRRYRG-UHFFFAOYSA-N 470.616 4.014 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498610 VNRGVYWLXWMZKA-JOCHJYFZSA-N 452.603 4.420 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13507518 RANIQYCSUWMDTQ-VWLOTQADSA-N 477.561 4.130 0 40 JIAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507661 CTNXLGWWTPTOPN-RUZDIDTESA-N 491.544 4.028 0 40 JIAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C(=O)Nc2nnc(C)s2)c2ccccc2)cc1)C(=O)O 13579241 FWOIZRACKPCVOD-SYGIOELKSA-N 468.560 4.288 0 40 JIAB CCCNC(=O)[C@H](CC(C)C)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 13592671 LSNRMSQONPFZHU-DEOSSOPVSA-N 486.607 4.322 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 13677332 DHLVXVULCIWYBH-DOTOQJQBSA-N 455.407 4.413 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 13677334 DHLVXVULCIWYBH-WBVHZDCISA-N 455.407 4.413 0 40 JIAB O=C(CCC(=O)c1ccc(Cl)s1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14246482 OFXGDIQXFUODLD-UHFFFAOYSA-N 452.941 4.075 0 40 JIAB CCCCCc1c(-c2ccccc2)n(-c2ccc(OC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15107152 GBVURWJBAZMECV-UHFFFAOYSA-N 471.561 4.084 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc12 15187396 DRNQHVUJKGLACB-UHFFFAOYSA-N 450.495 4.425 0 40 JIAB CC[C@@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(C2CC2)c1C 16694591 MLMQARWOZFJGNA-QGZVFWFLSA-N 453.583 4.479 0 40 JIAB COc1cccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1OCc1ccccc1 17086334 DRHWGGKKFMEYBS-VWLOTQADSA-N 481.556 4.471 0 40 JIAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135736 XRBDDKLOTAFFES-UHFFFAOYSA-N 471.496 4.083 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc12 19824174 PFEHQIPVRNUZDF-QFIPXVFZSA-N 492.689 4.305 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 20110848 MSTJFMZLRLDVEL-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB COc1ccc(C2=NC3(CCN(C(=O)Nc4ccc(OC)cc4OC)CC3)N=C2SC)cc1 20578254 WANPOPOOKTWKMY-UHFFFAOYSA-N 468.579 4.301 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccccn2)CC1 20677210 DAQBNOVCGOZLKI-HHHXNRCGSA-N 470.573 4.128 0 40 JIAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1 21632248 XRPKILQLYBPNJE-SFHVURJKSA-N 463.559 4.105 0 40 JIAB COc1ccc(C2=NN(C(=O)COC(=O)c3cnn(-c4ccccc4)c3)[C@@H](c3ccco3)C2)cc1 21997740 ZOLMEKCHNMUJMN-HSZRJFAPSA-N 470.485 4.009 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2ccc(F)cc2)cc1 22232408 PMHBSOKKCRVXHK-UHFFFAOYSA-N 476.957 4.141 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 22503938 KIKVWYABNVTMPS-UHFFFAOYSA-N 457.533 4.262 0 40 JIAB CSc1ccc(CN(C)C(=O)CN2CCN(Cc3ccc(Br)s3)CC2)cc1 22929541 MFLADUUOODKQBB-UHFFFAOYSA-N 468.486 4.009 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181946 ROZSWNCULBCUND-JPYJTQIMSA-N 459.612 4.118 0 40 JIAB CC(C)n1c(S[C@@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O 24047829 PJOQRTLQMLSGDF-ZDUSSCGKSA-N 480.011 4.366 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(Br)cc1 24777933 RCSRIWQTAJJPSJ-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(C(=O)c3cccc(OC(F)F)c3)CC2)cc1 25269046 RWSQMOUZMINUDW-DEOSSOPVSA-N 495.526 4.434 0 40 JIAB O=C(COc1ccccc1Cl)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27664048 NXWNCCACDYORJT-GOSISDBHSA-N 477.941 4.334 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCC(C(=O)Nc5ccccc5)CC4)nc(N)c23)C1 29356060 VGIMZGVBSDLWQN-OAHLLOKOSA-N 495.674 4.368 0 40 JIAB O=C(O)c1ccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)cc1 33740396 XANFVJQEDVWAIR-STZFKDTASA-N 480.542 4.013 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(Oc4ccc(F)cc4)nc4ccccc4n3c2=O)c(C)c1 35425194 GTCJIAMMFZRDCJ-UHFFFAOYSA-N 457.465 4.231 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(CN2CCc3ccccc32)cc1 38772831 KFXVIFGZKZCXIP-UHFFFAOYSA-N 461.587 4.286 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cc(OC)cc(OC)c2)cc1 44166266 NZQZLMKYRYQBOA-UHFFFAOYSA-N 468.579 4.150 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)Nc2cccc(C(=O)OCC)c2)C1 44803868 ZYACPAJUJMPIES-LJQANCHMSA-N 462.550 4.450 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)c1 57487603 XRJHVZKTWYGOHY-UHFFFAOYSA-N 453.545 4.195 0 40 JIAB Cc1ccc(-c2cc(C(=O)N[C@H](C)C(=O)NCc3ccco3)c3cnn(C(C)C)c3n2)s1 57994039 VAXIAYBIZJNYIF-OAHLLOKOSA-N 451.552 4.077 0 40 JIAB CC[C@H](C)NC(=O)c1cccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)c1 69639980 MBJIUONNQYBSOQ-HNNXBMFYSA-N 486.494 4.018 0 40 JIAB COc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@H]2c2cccc3nccnc23)cc1 72314656 MUFYNCDFPZKLKJ-FQEVSTJZSA-N 450.545 4.240 0 40 JIAB CC[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 101231808 LVVBGBNWVMAVBE-IWKVOUJBSA-N 455.510 4.062 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102307098 VLQOZMXUSOUYPX-ZNAOMFPMSA-N 497.817 4.014 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 103296670 IFTMSMFMLSUXDY-DEOSSOPVSA-N 480.605 4.469 0 40 JIAB COc1ccc(C(=O)NCc2cccc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 222926069 LPEBDTRMQNTOPR-UHFFFAOYSA-N 452.576 4.343 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)(C)C)cc1 223075855 OJIRABKVPILUAF-SFHVURJKSA-N 473.573 4.141 0 40 JIAB Cc1ccc([C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2)c(C)c1 223409878 KSCYNHCTHSMUMF-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223514063 LUNGDVHJQCRKKM-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(COC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223580059 ZQJNTOGKHOIVTF-UHFFFAOYSA-N 468.575 4.374 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2)cc1 223690009 NKEZWOIOADGXND-UHFFFAOYSA-N 494.598 4.438 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)c1ccc(S(C)(=O)=O)cc1 223869691 UEHJJCFWSRATOB-NRPPHEFGSA-N 482.627 4.498 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1C 223903606 BBAPKXGJXFIUDP-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccccc1Cl 224670984 LCMKMJWFOJICBD-UHFFFAOYSA-N 472.994 4.253 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc3ccccc23)S(C)(=O)=O)cc1C 224683676 OQICLTPUMOTVNS-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224704554 YFEFMSCLOIDZHD-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)ccc21 225096575 SIHXQQVBQZZJPP-UHFFFAOYSA-N 473.620 4.064 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)sc2c1CCCC2 225690814 HDOJKAHPFHBXQU-UHFFFAOYSA-N 466.606 4.001 0 40 JIAB CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccc(F)cc3)n2)CC1 225948104 XTNUYJYNQPTCDG-UHFFFAOYSA-N 469.615 4.280 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CCCc2ccccc2)CC(=O)O)cc1 257211296 BYJPSEWXNAGISW-AREMUKBSSA-N 470.569 4.108 0 40 JIAB C[C@@]1(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)CC(c2ccccc2Cl)=NO1 257318666 VOYFGFDKYMGZFH-NLFFAJNJSA-N 465.981 4.136 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1 408647595 VIGNVTDITRXBQC-CQSZACIVSA-N 479.758 4.254 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408650369 MLHCTGHMEBHZPQ-WDSOQIARSA-N 452.938 4.452 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408657644 HFONPESVWSHFFN-SPDQCEQOSA-N 485.323 4.100 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 408665638 VCSFXVXKEBMVBY-UHFFFAOYSA-N 474.513 4.490 0 40 JIAB O=C(CN1C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O)Nc1ccccc1F 409202310 RHICZBKAECHFTR-WQRHYEAKSA-N 484.281 4.380 0 40 JIAB COc1ccc(-c2oc3c(=O)cc(C)oc3c2CC(=O)NCCc2ccc(OC)c(OC)c2)cc1 604405014 UGVBTCKEJIRONV-UHFFFAOYSA-N 477.513 4.289 0 40 JIAB biogenic COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)ccc3[nH]c2=O)N2CCc3ccccc32)cc1 908451 GCWMQBDHZWGJHF-AREMUKBSSA-N 478.556 4.032 0 40 JIAB COc1cccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 921691 SGLVIVJOUIXAKR-RUZDIDTESA-N 458.562 4.318 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)c(C)c1 1380526 XKBMPHBQVGLZPD-UHFFFAOYSA-N 452.502 4.401 0 40 JIAB CCN(CC)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCc1cc(OC)ccc1-2 1564988 RQDLEWXZDCLCRS-UHFFFAOYSA-N 452.986 4.372 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)cc(OC)c1OC 2264876 QWLWAIRGMMDDMY-UHFFFAOYSA-N 491.573 4.083 0 40 JIAB COc1ccc2nc(N[C@H](NC(=O)OC[C@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1 3163991 SLXYBOIPZUJNGQ-ZWNOBZJWSA-N 454.763 4.318 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O 3452348 GVMQVAYHFJDREY-GOSISDBHSA-N 471.922 4.432 0 40 JIAB aggregator CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1 6198331 YBBSXDRUVXYULH-XMMPIXPASA-N 460.557 4.230 0 40 JIAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCC(C)C 6444181 OHDNIENFRPNUCA-UHFFFAOYSA-N 465.619 4.183 0 40 JIAB COc1ccc(N2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 8695458 PVNMVFRRIYFKFD-UFHPHHKVSA-N 482.540 4.056 0 40 JIAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 8751145 MJPXWCMUBSCVGW-MUUNZHRXSA-N 469.541 4.154 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCCCC3)C2=O)cc1 8900354 XPRZNMISSUSLHK-MHZLTWQESA-N 463.578 4.304 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3ccc(F)cc3)n2N)cs1 8942652 FNIGCEWDMLYORT-UHFFFAOYSA-N 470.555 4.240 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccnc2)ccc1N1CCCCC1 9097241 ZQJXZFKBPDFCDC-UHFFFAOYSA-N 466.563 4.134 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1 9174000 YQGAOKJWRKETSY-UHFFFAOYSA-N 476.595 4.302 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1Cl 9238758 DZUURSLYZVUZJB-VQTJNVASSA-N 481.965 4.276 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccc(OC)c2)cc1 9287966 TXYRPWOGFMORTP-DEOSSOPVSA-N 473.529 4.378 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295195 XZQHEFPZBIWVBC-VXKWHMMOSA-N 461.522 4.394 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C2CCCCC2)cc1 9447934 VEOGHXVECGLMDB-UHFFFAOYSA-N 456.564 4.069 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nc(-c2cccc(Br)c2)no1 9461651 WDWSTJMSDFESCH-UHFFFAOYSA-N 489.329 4.495 0 40 JIAB Cn1c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)nnc1C1CC1 9465184 AILLOIQRQLHILI-UHFFFAOYSA-N 481.647 4.294 0 40 JIAB C[C@H](NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl 9493597 LOXXPEXYTDGEGY-HDDXYUSQSA-N 467.393 4.046 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1 9509697 COEISXPNMKGWQO-UHFFFAOYSA-N 472.014 4.053 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CSc1ncccn1 9562779 MZRIEVCAVKMLST-UHFFFAOYSA-N 459.549 4.130 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CNC(=O)c3cccc(OC(F)F)c3)ccc21 9562903 RCAFJWPKGCIFIR-UHFFFAOYSA-N 495.482 4.328 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccccc3NS(C)(=O)=O)cc2)cc1 9633823 GWAMJTALCYOTST-UHFFFAOYSA-N 484.530 4.045 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C 9781321 ZFDHRFPVQAOCNN-KRWDZBQOSA-N 464.620 4.387 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9789689 JSBFWITVSPFLDR-RUZDIDTESA-N 495.645 4.177 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300630 LAMJSMFBVUEANV-UHFFFAOYSA-N 498.601 4.417 0 40 JIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1 10315233 CNUXJRFWGJWZBA-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)cc1 10316496 XJWOMPHOAWJODO-UHFFFAOYSA-N 495.627 4.182 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)CC2)c(F)c1 11008509 NMZRNGNCFXSLRU-UHFFFAOYSA-N 495.576 4.100 0 40 JIAB COc1cccc(NC(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1OC 12344961 OTMKTRUVPVIJMD-QFIPXVFZSA-N 467.522 4.168 0 40 JIAB O=C(NCC(=O)N(c1cccc(Cl)c1)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487323 GBMXHSATILRIMS-XMMPIXPASA-N 491.931 4.347 0 40 JIAB CCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 12548491 ZTEDJUUJYYIRRX-INIZCTEOSA-N 458.609 4.014 0 40 JIAB COc1ccc(OCCNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)cc1 12584591 GGJWICMHJUMVQW-UHFFFAOYSA-N 492.956 4.026 0 40 JIAB COCCCn1c(SCCC(=O)N2CCc3ccccc32)nc2sc3c(c2c1=O)CCC3 12747784 ZOZGCJNEZIMNOM-UHFFFAOYSA-N 469.632 4.055 0 40 JIAB Cc1ccc(OCC(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)c(Br)c1 12769604 XPBCNOPSYGMZLE-UHFFFAOYSA-N 493.423 4.188 0 40 JIAB CCC[C@@H](NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC)c1ccccc1 12793681 PNUKHJFDXDXORZ-FXAWDEMLSA-N 467.591 4.098 0 40 JIAB COc1cc(OC)cc(C(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)c1 12944080 SYZSGUVIEREGGF-UHFFFAOYSA-N 473.323 4.340 0 40 JIAB O=c1cc(CSc2nnc(C3CC3)n2Cc2ccccc2)nc2ccc(Br)cn12 13110002 MWMPWAKUZSGFFM-UHFFFAOYSA-N 468.380 4.267 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3cc(OC)ccc3OC)nc3ccccc3c2=O)cc1 13149528 QKCDAUHTBSVRTO-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB COC(=O)c1ccc(OC)c(CSc2nc3c(sc(=S)n3Cc3ccco3)c(=O)[nH]2)c1 13608145 NPZPXYXXJBDXDP-UHFFFAOYSA-N 475.573 4.244 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 13944608 RTIFOUQXVKEDKH-AWEZNQCLSA-N 469.954 4.313 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)n1 13980125 CEAMSPZAWJNXPB-UHFFFAOYSA-N 474.970 4.182 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nc(C(F)(F)F)nc2ccccc12 14108297 GVTJUWLTRBXEFK-UHFFFAOYSA-N 450.442 4.346 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCS(=O)(=O)c1ccccc1 14238912 HZOXFSPZUSIKBM-UHFFFAOYSA-N 459.571 4.362 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cccc(OC)c2OC)cc1 14667082 OJTNQKGEUFFGQU-UHFFFAOYSA-N 455.532 4.276 0 40 JIAB COc1cc(NC(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(OC)cc1Cl 15765678 MQWMFMRKMXXWIY-UHFFFAOYSA-N 457.840 4.002 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 15998817 IJNJJXJJBDJGHF-BKKFENPESA-N 498.510 4.241 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2Cl)CC1 16609800 PKLLQAKDTABJQQ-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB Cn1cc([C@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H]3C(=O)N=C(O)[C@@H]32)c2ccccc21 16712675 OJMSHOCEXTXPRC-QRVBRYPASA-N 461.568 4.169 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12 16960785 RUKMKGJYUVHWCF-UHFFFAOYSA-N 479.583 4.304 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1-c1ccccc1 19962840 YJGPLDKLEOBABB-UHFFFAOYSA-N 460.486 4.174 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1C 20008754 ACINGKNPKWXNLL-NRFANRHFSA-N 458.967 4.185 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cc(C)cc2C)cc1C 20009081 DHPQOISEAYYQCS-QHCPKHFHSA-N 466.603 4.457 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)Cc2ccc(F)cc2)cc1 20012374 NTMHWXZDDIQFCU-UHFFFAOYSA-N 466.456 4.381 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(C)cc1 20483730 PEKUOGLMIJXUGC-DHLKQENFSA-N 464.587 4.360 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)cc1 21703685 XYGNJHREJLAJFL-LPHOPBHVSA-N 458.942 4.082 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(C)cc23)C1 22573766 MIEKTFCIPVJIET-IBGZPJMESA-N 452.576 4.464 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854899 ZSMFQHFYZTXTEC-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CCC3)c1 23040857 JQPRPRWYWXTZAU-UHFFFAOYSA-N 463.968 4.347 0 40 JIAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1 24028616 LWTRNEVHENENQA-UHFFFAOYSA-N 457.577 4.282 0 40 JIAB O=C(CCNS(=O)(=O)c1cccs1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 24030475 LANDKHFRTCGIAW-UHFFFAOYSA-N 497.520 4.326 0 40 JIAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N1CCN(c2ccccn2)CC1 24572619 OUMTYQOAGYUPIG-XMSQKQJNSA-N 463.969 4.216 0 40 JIAB COc1cn(-c2ccccc2)nc1C(=O)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24920957 QZMFDFHIFLMVAC-UHFFFAOYSA-N 477.565 4.102 0 40 JIAB COc1ccccc1OCC(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1 27017373 QKMUNNOFXJMFGZ-FQEVSTJZSA-N 479.920 4.110 0 40 JIAB Cc1ccccc1-c1noc(CN2CCN(C(=O)Cc3csc(-c4ccsc4)n3)CC2)n1 29834558 IDPHHEZSOIYSIZ-UHFFFAOYSA-N 465.604 4.117 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640932 SRRJWIAFXMZBAY-MJGOQNOKSA-N 483.428 4.480 0 40 JIAB O=C(CSc1nc(O)c2cn[nH]c2n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 32686474 YPGSMVDWYSBWJL-UHFFFAOYSA-N 488.451 4.060 0 40 JIAB CCn1cc(-c2nc(-c3ccc(SC)cc3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 32984891 PEKSQWWVFCMJOP-UHFFFAOYSA-N 466.538 4.436 0 40 JIAB COc1ccccc1CNC(=O)C1CCN(c2ncnc3c2sc2nc(C)cc(C)c23)CC1 32985989 MNPZJPNCSNCEOQ-UHFFFAOYSA-N 461.591 4.398 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc2ccccc2c1 33706122 IBOORYHPJLUHRF-UHFFFAOYSA-N 451.375 4.474 0 40 JIAB COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)sc2c1 36626884 RFQNTWSWAZHWEB-UHFFFAOYSA-N 473.620 4.270 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C)ccc2OCc2cc(=O)n3c(C)csc3n2)cc1 41089507 PPTBKFIJNGXYAS-UHFFFAOYSA-N 455.561 4.061 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)Oc3ccccc32)cc1 41157999 BBYAHRDSMUMAMU-LJQANCHMSA-N 466.559 4.297 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 61999342 OZCCPRUAIQWUJS-BAAZAXTHSA-N 477.564 4.318 0 40 JIAB biogenic CCN1c2ccc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cc2-c2ccccc2S1(=O)=O 64762043 HFGLVIQPKIOWES-UHFFFAOYSA-N 475.570 4.371 0 40 JIAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4cccc(F)c4)cc32)n1 96156428 IXROAQXMTLOCKY-QFIPXVFZSA-N 484.535 4.115 0 40 JIAB O=C(CN1CCN(Cc2ccccc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccccc1 101391026 ACUHZPUPNKWMLW-UHFFFAOYSA-N 453.542 4.216 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102087407 RUDNQOKDQKEMBZ-RROVZYSISA-N 499.792 4.459 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 223174364 ITNFXJUNPAKTRT-AREMUKBSSA-N 486.612 4.475 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 223449630 NECOJEQHNJZPRO-RUZDIDTESA-N 490.575 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)c(Cl)c2)cc1 223608004 UYMNAFGPPZXTMU-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223713736 IAPDWOWYYDQKRJ-CQSZACIVSA-N 453.764 4.035 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223999785 BFEBHMAMAZAWFJ-SANMLTNESA-N 494.613 4.099 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1C 224743928 ZELYASBWVKKHAI-UHFFFAOYSA-N 451.592 4.474 0 40 JIAB COc1ccc(C(=O)NCCC2=CCCCC2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224755427 QSWBGFCNVNUNAX-UHFFFAOYSA-N 460.571 4.421 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1 225013647 LAFYEJUFYBEFET-UHFFFAOYSA-N 493.629 4.359 0 40 JIAB CCOC(=O)c1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1Cl 225773414 ZJESOEYLHDLFAL-UHFFFAOYSA-N 462.015 4.476 0 40 JIAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)CC1 225912155 FUNHVVJVYBNICO-UHFFFAOYSA-N 491.665 4.119 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCC[C@@H](C)C3)cc(N3CCC[C@@H](C)C3)n2)cc1 225931272 DURMTHOFYOEVLJ-RTBURBONSA-N 468.671 4.444 0 40 JIAB Brc1ccc(Nc2ncnc3c2cnn3C2CCNCC2)c(Br)c1 228935204 LDBCQBQLSIWWSI-UHFFFAOYSA-N 452.154 4.019 0 40 JIAB Cc1ccc2nc(O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253500429 MWYUFSBVLYVXNG-ISKFKSNPSA-N 476.581 4.407 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)cc1 257246655 IVDBWRBBOWESDM-LJAQVGFWSA-N 491.559 4.469 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3ccnc(-c4cncnc4)c3)C2)n1 257280179 OJVDIRINKUATCW-OAQYLSRUSA-N 465.561 4.081 0 40 JIAB Cc1c(C)n(C[C@@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c2ccccc12 257298445 RLQJJKQKDATDNZ-DEOSSOPVSA-N 463.622 4.142 0 40 JIAB Cc1nc(N)nc(O)c1CCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257301539 RYWWSNVSXDBHRV-OAQYLSRUSA-N 485.510 4.374 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2c3ccccc3C[C@H]2C)C1 260728328 AKLJPFVZPIBVHZ-SJLPKXTDSA-N 462.999 4.117 0 40 JIAB CCOc1ccc(S(=O)(=O)NCc2ccccc2OC)cc1NC(=O)c1ccc(Cl)cc1 408557260 GBPRWAXDXMDHGQ-UHFFFAOYSA-N 474.966 4.478 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1Cl 408627339 ZJYFRRZSQGNOMU-UHFFFAOYSA-N 471.284 4.426 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)CCc1ccccc1)S(=O)(=O)c1ccccc1 408630965 YPAFMYAVSKUFDE-NRFANRHFSA-N 466.603 4.418 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1 408641577 CSNMGYLJIXHZOI-CALCHBBNSA-N 459.329 4.409 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408670581 SQWBSMVTEFDSEK-ZCQFCAMWSA-N 488.584 4.442 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408673720 XSRPTDXKDGLLEA-SFHVURJKSA-N 484.508 4.153 0 40 JIAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc12 409044621 HAKCECZKQLHMQN-KDSDTBODSA-N 498.604 4.350 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409127643 DZTHCUGUYUASOS-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 409240806 PYLJGGPFVHYYRM-SFHVURJKSA-N 468.575 4.315 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)c1 409317351 PDXJDMAMWSXUFM-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB O=C(O[C@H](c1nc2ccccc2[nH]1)[C@H](OC(=O)C(F)(F)F)c1nc2ccccc2[nH]1)C(F)(F)F 409336694 VMIBYTUKPIKZKX-KBPBESRZSA-N 486.328 4.433 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409346298 MGMLDPMFQSBXOA-UHFFFAOYSA-N 461.950 4.060 0 40 JIAB CCn1c(CCC(=O)N2CCCN(C(=O)CC(C)C)c3ccccc3CNCC2)nc2ccccc21 643557137 IUSKEBCLPXXLJG-UHFFFAOYSA-N 489.664 4.390 0 40 JIAB O=C(N[C@H]1CCN(c2c(F)cccc2F)C1=O)c1ncoc1-c1cccc(C(F)(F)F)c1 1127016651 ACCVIIBEJXVFPN-HNNXBMFYSA-N 451.351 4.174 0 40 JIAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1CC 627806 JIBMQAGGWAOLFU-FQEVSTJZSA-N 457.548 4.025 0 40 JIAB O=C(COC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(Br)cc1 783471 XSEVUWOHVKEEHC-UHFFFAOYSA-N 466.081 4.358 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 924124 VXMMBLLIXJDIFZ-UHFFFAOYSA-N 464.635 4.012 0 40 JIAB O=S(=O)(CCSc1nnc(Cc2ccccc2)n1-c1ccccc1)Nc1ccccc1 1083194 VQKOKMCFKPHCMP-UHFFFAOYSA-N 450.589 4.392 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)cc1 1376204 KDAXEGYLINGXOB-HHHXNRCGSA-N 494.555 4.073 0 40 JIAB COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3Cl)=CC(=O)N2[C@H]1c1cccs1 1423668 RYAOKPGBQKFOGX-SFHVURJKSA-N 473.963 4.357 0 40 JIAB COc1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 2089227 BMKWQCKDRQXKQQ-MOSHPQCFSA-N 451.479 4.300 0 40 JIAB Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2156840 PAYVUEHXDUHQIG-QFIPXVFZSA-N 473.525 4.389 0 40 JIAB biogenic CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc(OC)ccc32)cc1 2688509 BSGGZXYAFXTGNF-UHFFFAOYSA-N 486.524 4.287 0 40 JIAB COC(=O)c1c(NC(=O)c2ccn(COc3c(F)c(F)cc(F)c3F)n2)sc(C)c1C 2784528 DEZYRKULBVNYLH-UHFFFAOYSA-N 457.405 4.193 0 40 JIAB COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Br)cc1 3223957 KCVVRINVNHDHAO-UHFFFAOYSA-N 479.330 4.401 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCCC1=CCCCC1 3301291 XLEXCLGHVUAXCD-UHFFFAOYSA-N 466.921 4.304 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1 4057777 XVZUMTVNSZCMCF-UHFFFAOYSA-N 450.536 4.424 0 40 JIAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 6144065 KJIBMMDOUITHIG-UHFFFAOYSA-N 465.000 4.122 0 40 JIAB O=C1OC(c2ccc(I)cc2)=N/C1=C\c1cc2c(cc1Br)OCO2 8387310 RARWFBQINCKBEI-ACAGNQJTSA-N 498.070 4.127 0 40 JIAB COc1ccccc1N1CCN(CCCN2C(=O)CC(=C(c3ccccc3)c3ccccc3)C2=O)CC1 8398986 FGEIPEJHLJEOQZ-UHFFFAOYSA-N 495.623 4.468 0 40 JIAB O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 8828018 PHFHLKYFMSQASY-HZPDHXFCSA-N 475.286 4.080 0 40 JIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 8965499 QVAJHZGUSLMFDI-UHFFFAOYSA-N 451.958 4.474 0 40 JIAB CC(=O)[C@H]1[C@@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9109648 BBELLZXOZFNQMS-MEWSVHOLSA-N 452.485 4.388 0 40 JIAB COc1ccccc1C(=O)Nc1c(-c2cc(OC)c(OC)c(OC)c2)c(=O)c2ccccc2n1C 9130781 MYYVEGTVSDQLKM-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)Nc1ccc(F)c(Cl)c1)CC2 9134674 DMMRJXZMYJBTLJ-IBGZPJMESA-N 496.004 4.324 0 40 JIAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9217660 AGQNIYQFSKOCIA-UHFFFAOYSA-N 462.550 4.037 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1 9284242 FGWQRSMQVIVLRZ-DBZFMOGVSA-N 494.661 4.055 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9424816 ZODIKOZMHNMOBB-NMIHRBCNSA-N 489.325 4.315 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4oc(C)nc4c3)cc2)cc1 9459899 IFZBJRAHHLODNT-UHFFFAOYSA-N 465.531 4.287 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(-c3ccccc3)cs2)c1 9463462 MRRKTSRGIDETJK-UHFFFAOYSA-N 468.025 4.445 0 40 JIAB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)NCCC1=CCCCC1 9482137 QBBWMNIEWZQUJA-QGZVFWFLSA-N 477.652 4.490 0 40 JIAB Cc1cc(C)n2nc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)nc2n1 9511253 WAWOKBAQBVYYRI-GOSISDBHSA-N 466.954 4.458 0 40 JIAB O=C(NC[C@@H](O)c1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 9516443 BLPHVLJYKNJCDO-HXUWFJFHSA-N 465.358 4.258 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1 9517671 RCISMIYMGQBUJN-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21 9606571 RGRZGUAXFXGGLB-MRXNPFEDSA-N 459.531 4.052 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(C)n1-c1ccccc1C 9616124 IZGRGIGFWHQPHO-UHFFFAOYSA-N 460.581 4.174 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(F)c(Cl)c3)cc2C1=O 9665735 VVYZCFLUDALEJA-UHFFFAOYSA-N 466.852 4.384 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(C)Cc1ccccc1C)n2CC 9670048 YRZJOPRLXFKOGF-UHFFFAOYSA-N 488.679 4.146 0 40 JIAB CCS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccn1)c1nc2ccc(F)cc2s1 9708018 HQALKKBMDGVLFB-UHFFFAOYSA-N 455.536 4.471 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2ccc3nc(-c4ccc(OC)cc4)cn3n2)cc1 9712881 OYXDEVQPQGXABR-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1 9807769 JFCFKGHWJDCLQL-UHFFFAOYSA-N 481.574 4.465 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1nnc(-c2cccs2)o1 9863012 SOLXDFDSSZBHIZ-OAHLLOKOSA-N 454.581 4.128 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccc4c(=O)n5c(nc4c3)CCCCC5)o2)c(C)n1C 9960427 XKZHZZMXHYFZQU-UHFFFAOYSA-N 463.563 4.103 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CC[C@H](C)C2 10099445 FBZCUKODNBLUIX-AWEZNQCLSA-N 476.620 4.085 0 40 JIAB COc1c(Br)cc(Cl)cc1NCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 10945005 VMZSFAGQPSPHPD-NSHDSACASA-N 452.736 4.287 0 40 JIAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451570 KLWAEQKIFMYMSN-UHFFFAOYSA-N 467.572 4.139 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C 12111598 TXIVHNRWTMBOCZ-XMMPIXPASA-N 465.546 4.463 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@@H]2CCCC[C@H]21 12548694 JXNBLGXOQADTFI-PGRDOPGGSA-N 470.591 4.444 0 40 JIAB Cc1cccc(-n2c(-c3ccccc3)nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c2=S)c1 12594538 SCPLHJMBSGWRTB-JOCHJYFZSA-N 470.664 4.481 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1 12995070 NZQZCYDYVOFKHA-UHFFFAOYSA-N 481.014 4.330 0 40 JIAB CCCCC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083637 HDUYMTQMWWNZSL-CYBMUJFWSA-N 463.369 4.178 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4c(=O)n3-c3c(C)cccc3C)nc2c1 13101577 WLMIOCYSOMVVFU-UHFFFAOYSA-N 498.564 4.318 0 40 JIAB CCn1c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 13116886 ZJTYGLKIOSEPLQ-OAQYLSRUSA-N 488.573 4.432 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13502462 SDNWOQRFDQZRQK-SANMLTNESA-N 471.561 4.162 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 13563334 BONGEVOFWCCBMU-DQYWGJDHSA-N 470.557 4.191 0 40 JIAB COc1cc(CNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(OC)c1OC 13579423 RBCPCACDDRUROB-HAHDFKILSA-N 485.540 4.281 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13679803 OGTZXXNQTNEZSN-AWEZNQCLSA-N 487.405 4.191 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(N3CCCC3)n2-c2ccc(C)cc2)c1C 14095465 JMGZPSSRRIFSRU-UHFFFAOYSA-N 453.612 4.216 0 40 JIAB O=C(CN(CCc1cccs1)Cc1cccs1)NCC(=O)Nc1ccc(F)c(F)c1F 14136378 AYALGWUVPJJSTJ-UHFFFAOYSA-N 467.538 4.027 0 40 JIAB COc1cc(C[C@@H]2CC(CNCCc3c[nH]c4ccc(Cl)cc34)=NO2)c(OC)c2c1OCO2 15082625 NSEMIDVGXGVHBZ-GOSISDBHSA-N 471.941 4.087 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1 19930822 WPAFRZALZCMVIK-FDDCHVKYSA-N 456.995 4.415 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1)c1ccc(OC)cc1 19932741 REOOBTDKPRHUII-QFIPXVFZSA-N 460.596 4.006 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20006305 SLLAFIPWDLXOMY-NRFANRHFSA-N 488.993 4.276 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1C 20009184 BYKJFNATHLHGHZ-FDDCHVKYSA-N 487.021 4.424 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20016283 SXNMXCKFAZQSPP-JTQLQIEISA-N 468.856 4.202 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)cc1 20038525 FOLBYLJYSFGAMU-UHFFFAOYSA-N 492.626 4.349 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1nn(-c2ccccc2)c2c1Cc1cc(OC)c(OC)cc1-2 20734722 ZQZCPHBGCCYYJQ-UHFFFAOYSA-N 469.497 4.500 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3)nc2s1 21633479 NRBAZRHZTYCVAR-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB O=C(Cn1c(S)nnc1-c1ccc(Cl)cc1)N1CCC(c2nc3ccccc3o2)CC1 21915725 UYHJXEGPWCVEKR-UHFFFAOYSA-N 453.955 4.435 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccc(F)cc2)cc1 22431650 QYGKRYQMNDLSQP-UHFFFAOYSA-N 481.549 4.095 0 40 JIAB O=C(NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1cccc(Br)c1 22716822 SHISACDHWLJULJ-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB O=C(c1ccco1)N1CCN([C@@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852267 ZZPSPAFOCAWPNE-IBGZPJMESA-N 493.520 4.036 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 23845441 FSMJFOUVMZRCCK-AWEZNQCLSA-N 468.907 4.496 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nn1cnc2ccccc21)c1ccccc1Cl 28819344 MGXTXBWXPDIZFB-QFIPXVFZSA-N 457.921 4.282 0 40 JIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 33625765 JOPKABOXKXPZQJ-VZWMTCDZSA-N 488.587 4.330 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)nnc12 35264716 NQMNGJHZESPHNN-OKZBNKHCSA-N 455.628 4.220 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@@H](c3ccc(Cl)cc3)C[C@H](c3ccc(Cl)cc3)N2N1 38198260 DHJFIYVUVFDHMH-QZTJIDSGSA-N 474.348 4.083 0 40 JIAB Cc1ccccc1OCC(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41089780 ZCGMZNBWUOECIP-UHFFFAOYSA-N 481.940 4.030 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccccc2F)cc1 44857275 BCTIGXZVVSGEBQ-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)N[C@@H]1CCc2ccccc21 51357631 MXEUGXQSXARNBP-HSZRJFAPSA-N 459.546 4.480 0 40 JIAB COc1cc([C@@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)c(OC)c2c1OCO2 66089801 RHEKCMDDHHFBNO-AWEZNQCLSA-N 474.922 4.046 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1F 67318161 SBVKFMGVBZTHTL-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(OC)c3)c(=O)c3sccc32)cc1 67694941 RSFOYLDWPHBQPR-UHFFFAOYSA-N 477.586 4.263 0 40 JIAB CC(C)C[C@@H](CC(=O)N1CCOCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96221628 AEAYXNBJHMUIGC-SFHVURJKSA-N 451.519 4.250 0 40 JIAB biogenic COc1ccccc1OCCN1C[C@H](CCOc2cccc3[nH]c4ccccc4c23)OCC1=O 96939435 VANQAPUAZCJPGY-IBGZPJMESA-N 460.530 4.405 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(Cl)cc12 102812155 QUGCUCOKYHBCCE-SSVAKIOMSA-N 483.955 4.355 0 40 JIAB O=C(O)C1CCC(Cn2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)CC1 206595891 ZGNKZLQORHBZHD-UHFFFAOYSA-N 497.642 4.421 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1Cl 222904430 KMJYOBUMWQUMTJ-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB CN(c1ccc(Cl)c(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1)S(C)(=O)=O 223155246 ZVRQZYADRJIXRK-UHFFFAOYSA-N 457.364 4.160 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1C 223430657 XSFLFLHWSPZVEH-OAQYLSRUSA-N 494.613 4.456 0 40 JIAB COc1ccccc1N(CC(=O)NC[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 223801465 FGTSSPZYFVFSRH-HXUWFJFHSA-N 452.576 4.119 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 224077800 KMUXWTPTDYPTCB-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NCC(C)C)cc1 224441936 HETYMYZEGRESAE-HXUWFJFHSA-N 456.583 4.052 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1Cl 224689862 NSBVUALEIDFJEH-IBGZPJMESA-N 478.058 4.105 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(OC)ccc2OC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224824950 IHAKXHVSRLNXND-UHFFFAOYSA-N 498.601 4.484 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 225093444 VEVJDPZUNBWFFH-NSHDSACASA-N 488.418 4.183 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccc(OC)cc1 225352887 UXTSQBFXFCYCTO-RUZDIDTESA-N 452.595 4.373 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1ccccc1OC 225352935 QUNWQHZRGBIVIC-QHCPKHFHSA-N 452.595 4.373 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 225369002 OJJXVAWCTIMFER-QZTJIDSGSA-N 491.426 4.477 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC(c2nccnc2Oc2ccc(F)cc2)CC1 257259580 KYZGIXQOJBMPIQ-UHFFFAOYSA-N 456.481 4.280 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 408615198 NGLKBTFHUSLTLS-QFIPXVFZSA-N 471.557 4.003 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1ccc(F)cc1 408636859 VAQPBBNIDUSXEY-UHFFFAOYSA-N 474.941 4.244 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408645822 MEOBQCISZNLLBA-NSHDSACASA-N 471.724 4.190 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408646361 ITHBNKSQNMGGGP-ZLGUVYLKSA-N 452.938 4.310 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1C 408647114 SGVDLDUINOVMPS-UHFFFAOYSA-N 463.328 4.057 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)c(Cl)c3)CC2=O)cc1 408656007 IFRNTZFFPRQRHT-SFHVURJKSA-N 486.952 4.140 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccccc4C)CC3=O)cc2)cc1 408659990 UGDHWLJMYGRGOC-LJQANCHMSA-N 474.513 4.331 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1 408662570 FMRKIQHSTAKSBX-UHFFFAOYSA-N 454.523 4.159 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408664718 JOMMGRYDWNVVHD-UHFFFAOYSA-N 484.549 4.189 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 408901746 BQIMSLGFSPTPOE-BKUYFWCQSA-N 491.956 4.136 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccccc1 409037314 MWGSJCFMTSXVAV-BOPFTXTBSA-N 461.381 4.456 0 40 JIAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 409357023 IEABUSNHXKYKOL-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB Cc1c(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)sc2[nH]c(C[C@@H]3CCCO3)nc(=O)c12 585152301 MRNIIRQLFXVRPT-QFBILLFUSA-N 493.589 4.192 0 40 JIAB CN(CCc1ccccn1)C(=O)CN[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 589633703 XLYXRNWNLZVYFZ-HSZRJFAPSA-N 470.495 4.071 0 40 JIAB C[C@H](O)CNc1nc2ccccc2n1Cc1ccc(Cn2c(NC[C@H](C)O)nc3ccccc32)cc1 656858636 OBPYEUNYJSZYMX-PMACEKPBSA-N 484.604 4.068 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCC(C)CC2)c1 1505840609 YPLCLCRBMYBRAO-WFHLNLCJSA-N 454.542 4.495 0 40 JIAB CCn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1cc(C)ccc1C 642342 HSJYKHZEANYKPZ-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 686472 KGGZGQHNAQTSCD-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@H]3C2=O)c(Br)c1 1060776 XVIJLUFNOAVIOR-FGEXJBCWSA-N 474.354 4.301 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)c1 1896165 URDPYXFDLKVDQG-UHFFFAOYSA-N 485.587 4.183 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(OC)c3)N2C1=O 2122624 GMLROMJNDMVNMR-UKILVPOCSA-N 481.508 4.446 0 40 JIAB biogenic COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 2410793 NUIRUODXBNPMSX-FCKOQQNDSA-N 484.602 4.167 0 40 JIAB COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2422161 XZEQTRLVLMLDOY-UHFFFAOYSA-N 458.543 4.365 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)c2cc1C 3398338 JKZOYMTVAXDFOS-NBGIEHNGSA-N 467.518 4.183 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2cccs2)o1 4375699 XPYVWYAWLPTJQS-QFIPXVFZSA-N 485.631 4.270 0 40 JIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@@H]2C(F)(F)F 6821311 GINCKGZIJXUHEG-PZSREKOKSA-N 456.465 4.098 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1 8384045 OOHDWXXQWRVIFS-IBGZPJMESA-N 475.497 4.275 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1 8690989 SULZVUVERDTJOJ-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB aggregator CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(Cl)cc2Br)c1 8692856 DODQLECYKDZXBS-UHFFFAOYSA-N 489.819 4.459 0 40 JIAB aggregator COCc1nc2ccccc2c(C)c1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 8705895 MPDZAKRAPFDZHV-UHFFFAOYSA-N 499.449 4.085 0 40 JIAB COc1ccccc1/C=C1\C(=O)N(CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c2cc(Cl)ccc21 8764787 XKEBNRBWDQCPEE-ZEVOERPGSA-N 487.987 4.474 0 40 JIAB biogenic COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2Cl)cc1Br 9237753 KTAUNBMXGLNGJZ-DLBZAZTESA-N 494.802 4.409 0 40 JIAB COc1ccc(-n2cccc2/C=C2\CN(c3ccc(Br)cc3)C(=O)NC2=O)cc1 9259593 AFNDSHSFHJWABX-FYWRMAATSA-N 452.308 4.388 0 40 JIAB COc1ccc(CCn2c(SCc3ccccc3Cl)nc3nccnc3c2=O)cc1OC 9405285 LFBYIRDVWIHHOL-UHFFFAOYSA-N 468.966 4.392 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 9426990 NKCNQDDGRRZAMM-INIZCTEOSA-N 474.966 4.233 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)c2cc(C)n(Cc3ccco3)c2C)Cc2ccco2)cc1 9440468 CKCCSCKSSQHICU-UHFFFAOYSA-N 482.558 4.422 0 40 JIAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)NC(N)=O 9491768 DYLKOQCQWRCBRZ-QFBILLFUSA-N 450.564 4.072 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccccc2OCc2c(C)noc2C)n(-c2ccccc2)n1 9578328 IRUXTOYORKTXJP-UHFFFAOYSA-N 460.490 4.160 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9587934 HURQSRZWOILLBB-NRFANRHFSA-N 483.659 4.384 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1 9634363 JMYGLPJXVRVEIK-RPBOFIJWSA-N 494.551 4.158 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1F 9665354 MCWMSSDTTBIPDH-UHFFFAOYSA-N 482.961 4.148 0 40 JIAB CCOCCCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nc2ccccc2c1=O 9665761 ITEKWXOPDAMYLG-FQEVSTJZSA-N 483.634 4.395 0 40 JIAB O=C(CCN1C(=O)COc2ccccc21)Nc1nc(-c2ccc(Br)cc2)cs1 9729984 OYHZUUYCTHKEMS-UHFFFAOYSA-N 458.337 4.327 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 9790964 CRWIJHMTDIMRLT-UHFFFAOYSA-N 490.025 4.006 0 40 JIAB Nc1cc(N)nc(SCC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1 9959956 LRBPOORRFJNHSR-UHFFFAOYSA-N 458.031 4.384 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9992094 HXOLWOZPQKUTPD-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB COc1ccc(CN2C(=O)[C@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)cc1OC 10059210 GRWGYWFCRKHRNZ-VWLOTQADSA-N 496.357 4.474 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3cccc(OC)c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358384 UADYCPQZPKVKCW-QFIPXVFZSA-N 464.547 4.349 0 40 JIAB NC(=O)[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(F)cc1 10432963 XEZKYHXMEWJCAL-NHCUHLMSSA-N 462.506 4.238 0 40 JIAB Cc1cc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1F 10552485 STNFNKOMWQRTDU-UHFFFAOYSA-N 470.522 4.026 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccco1)N1CCCC1 11558195 KBIRXBDSLVJPRC-QUCCMNQESA-N 452.382 4.294 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1nnn(-c2ccc3noc(-c4ccccc4)c3c2)c1C 11690622 XHZVMSNWHRFDDE-UHFFFAOYSA-N 453.458 4.423 0 40 JIAB COc1cc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)cc(OC)c1 12415522 ZDRPWMJFGVYPBB-UHFFFAOYSA-N 494.935 4.491 0 40 JIAB Cc1cc(C)n(CC(=O)NCCc2ccccc2)c(=O)c1-c1nc(-c2cccc(Cl)c2)no1 12415529 BISYYBGQNYWYKQ-UHFFFAOYSA-N 462.937 4.194 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)N1CCCC1 12604975 FWZAGTZIPZPTCU-VWLOTQADSA-N 493.629 4.371 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1 12717466 HZZZRVGQFYUQDT-UHFFFAOYSA-N 470.602 4.389 0 40 JIAB COC[C@H](C)n1c(S[C@@H](C(=O)Nc2ccc(OC)cc2)C(C)C)nc2ccccc2c1=O 12722955 WAPXWIZOPIIBCO-HRAATJIYSA-N 455.580 4.368 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12804745 UOUJSUQFNJPFGM-YTKTYBBXSA-N 451.611 4.298 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12816083 NXHRKWIXPQAYHF-UHFFFAOYSA-N 468.966 4.384 0 40 JIAB CC(C)C[C@@H](C(=O)NCCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12875829 PZNDZYGWGFCSEA-FIPFOOKPSA-N 490.579 4.116 0 40 JIAB biogenic CN(C)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)n(-c3cccc(Cl)c3)n2)cc1 12904795 SPRQMVLLQZNZBT-UHFFFAOYSA-N 470.938 4.288 0 40 JIAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)NC(=O)c3ccccc3)nc2s1 12930553 CTLPCEOZSDTZTR-UHFFFAOYSA-N 477.611 4.312 0 40 JIAB CCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)CC1 13083214 GGBLNXHHAIYUBG-UHFFFAOYSA-N 463.369 4.178 0 40 JIAB CCCN(Cc1ccc(OCC)c(OCC)c1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13096137 WERHOHSFKFGAGF-UHFFFAOYSA-N 474.623 4.321 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c2ccccc2S1 13117260 DQVISJHJAAVLJF-AWEZNQCLSA-N 477.633 4.088 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(-c4cccs4)n3N)cc2)cc1 13117817 JEXHNVNJNLJLCW-UHFFFAOYSA-N 494.602 4.102 0 40 JIAB O=C(Cc1ccccc1)Nc1ccccc1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12 13138276 QKFYLMWUZPVJMP-UHFFFAOYSA-N 469.522 4.447 0 40 JIAB COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1ccncc1 13147124 RJWAHMZTFJNYSN-UHFFFAOYSA-N 451.482 4.186 0 40 JIAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4C)cc3)nc2s1 13368603 UJCLHKDQBOEBPU-UHFFFAOYSA-N 464.547 4.008 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500240 YCXUBYBHPNGTEV-QHCPKHFHSA-N 459.598 4.373 0 40 JIAB CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1 13501926 BBJXXBQGVXDPIT-UHFFFAOYSA-N 470.517 4.076 0 40 JIAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13505762 WDRJUQIVWCWBSN-SANMLTNESA-N 498.624 4.100 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506165 QHADMRYIZXPMGS-RUZDIDTESA-N 475.614 4.307 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13713835 GJMCNRJKALKVSY-QHCPKHFHSA-N 471.623 4.195 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 14141709 CXDOVUXDVZPMEJ-UHFFFAOYSA-N 472.570 4.245 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C)cc3C)ncc2S1(=O)=O 15731768 BXUXDEUKJGHRLJ-UHFFFAOYSA-N 454.577 4.020 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc5ccccc5oc4=O)ccc32)cc1 15780724 WWPRYYMFXAGDLB-UHFFFAOYSA-N 490.537 4.195 0 40 JIAB CCCn1c(=O)n(CC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c2ccccc21 16707919 USQNLBASAWKEHK-UHFFFAOYSA-N 465.941 4.108 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)c4ccc(F)c(F)c4)ncnc32)c(C)c1 17026111 HAZAXXPHJNBLHE-UHFFFAOYSA-N 459.460 4.457 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3cn4nc(SCC(=O)c5ccccc5)nc4nc3C2)cc1OC 19816520 CRZRRDHEIMUBLN-KRWDZBQOSA-N 474.542 4.029 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19820360 RWHYZHVONJKVBH-LOSJGSFVSA-N 485.540 4.369 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19931003 GMSLEVDPVDFFSB-FQEVSTJZSA-N 450.894 4.147 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3F)cc2)cc1 20020514 FRMNXJDGQXFXAD-UHFFFAOYSA-N 462.474 4.182 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 20046591 IJEWTAJLAFMJLA-NLFFAJNJSA-N 464.587 4.278 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 20105209 KTLPWLAVFJODPG-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20676058 QWEGXTIQLDGCPA-DHIUTWEWSA-N 465.550 4.359 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)nc1O 21882752 SISOHEFPGJUBNY-UHFFFAOYSA-N 451.552 4.249 0 40 JIAB CN(C)S(=O)(=O)c1ccc(CN[C@@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)s1 22185607 VFHAUGHIHBRWJM-JOCHJYFZSA-N 453.589 4.194 0 40 JIAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)s3)nc12 22998687 QGBMTHSFQXDLIU-UHFFFAOYSA-N 496.452 4.416 0 40 JIAB O[C@H](COc1ccc(Br)cc1)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 24363914 ACRIRRBCJJVKKW-SFHVURJKSA-N 459.306 4.030 0 40 JIAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1 25217152 RLRVDCFFSQKABU-UHFFFAOYSA-N 451.498 4.044 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)s1 26565556 VHRMIDPGOPXXEJ-GJZGRUSLSA-N 480.656 4.369 0 40 JIAB CCOc1ccc([C@H](NCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)C(C)C)cc1OCC 27381270 XLFQESBEAJGZCT-RUZDIDTESA-N 485.581 4.280 0 40 JIAB Cc1nc2ccccc2nc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1 32091480 GMAGIEGEUBRFCE-NRFANRHFSA-N 480.366 4.130 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3ccc(F)cc3F)[C@@H]2C1 32640863 JRTWYNZPKNBELY-NVXWUHKLSA-N 473.364 4.002 0 40 JIAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc(Cl)cc4)no2)n1C[C@@H]1CCCO1)OCO3 33279742 FLZDWTBLSWDMHX-HNNXBMFYSA-N 498.948 4.300 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3F)cc2c1 35313530 MEADNKGYPRWSJQ-AREMUKBSSA-N 488.515 4.481 0 40 JIAB O=C1C[C@@H](c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)N2N=CNC2=N1 38311061 IETCJNLKQAZOBH-HNNXBMFYSA-N 496.134 4.106 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(OC)c(Cl)c5)n4ccn3n2)cc1 38487030 YIXWBTBKDRNDHZ-UHFFFAOYSA-N 494.964 4.445 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 57316834 RQVOXGNYBIDPFU-UHFFFAOYSA-N 491.373 4.238 0 40 JIAB CSCc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)oc2ccccc12 57322827 IEOZDVVGBBCFGM-UHFFFAOYSA-N 457.983 4.346 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 57333594 XINUPQHTBOOZSF-CYBMUJFWSA-N 453.322 4.023 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc(OC)cc1 64817224 WTYGKDNHKHIYOI-UHFFFAOYSA-N 491.617 4.271 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 67217618 SSZBULJNWAWAES-UHFFFAOYSA-N 489.525 4.473 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O 67218611 JASMMLDWUILBKY-UHFFFAOYSA-N 477.439 4.319 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCc1ccccc1Cl 67289185 APYORBWJPPBNRS-UHFFFAOYSA-N 499.752 4.298 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1 67291156 HVORSVKODQNCMC-UHFFFAOYSA-N 493.972 4.235 0 40 JIAB O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@H]1CCCN(Cc2ccccc2)C1 68739905 QVWYRRHMUIOJGR-IBGZPJMESA-N 496.702 4.268 0 40 JIAB O=C(c1cnc2ccccc2c1S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 85568790 LTMMVBGPRYTFIS-UHFFFAOYSA-N 459.365 4.456 0 40 JIAB CCOC(=O)c1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101092215 HVWAMVHIZQHHQK-LRRHUSLNSA-N 471.941 4.197 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 101184024 HCHROLJAJNGXMU-DSITVLBTSA-N 476.504 4.280 0 40 JIAB COc1ccc2nccc(/C=C3/[C@@H](OC(=O)NS(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1 104121617 OFIIMZVENHMHMA-JCHYSQADSA-N 493.585 4.102 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3cccc(C)c3)C2=O)o1 107934866 LEACEWNFTFKVTK-UNOMPAQXSA-N 494.887 4.340 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222884187 LJLMXQFSAIDYEL-MRXNPFEDSA-N 479.440 4.390 0 40 JIAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc2c(c1)CCC2 223180004 MRXSFXMCGFNLDY-SFHVURJKSA-N 452.551 4.387 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223317348 DCCHEZLMNVWLAQ-CQSZACIVSA-N 463.050 4.123 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)s1 224385862 CLHTWHDMULVIKV-UHFFFAOYSA-N 454.643 4.166 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 224516475 UXMDQIIHGYXXMH-LJQANCHMSA-N 453.366 4.324 0 40 JIAB Cc1cccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1C 224532179 CBPSQDGAYAGAFK-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224677305 PSXNSURQWDTCBI-HSZRJFAPSA-N 478.058 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 224873046 RTAITZZSYNVILV-UHFFFAOYSA-N 458.458 4.021 0 40 JIAB COc1ccc(OCCNC(=O)CCCN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1 224913513 NZTZGSLFDMKCED-UHFFFAOYSA-N 498.601 4.229 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225013683 OPNOOEHVICNNFA-DEOSSOPVSA-N 499.677 4.017 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl 225097257 XNJAERAFIYQLGI-UHFFFAOYSA-N 491.809 4.272 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2CCOC)cc1OC 225182432 QSFZSTCEUIYQKN-RPWUZVMVSA-N 479.606 4.064 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)cc1 225251495 BFKSSXPZMOMDPD-GOSISDBHSA-N 472.950 4.019 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc(OC)c(C)c1 225277258 SSKTUWJJAMTIIC-DEOSSOPVSA-N 472.651 4.246 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225422323 WBCBDSFQZCPCAS-VXKWHMMOSA-N 499.662 4.195 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 225522151 HGLIHQABJMNFBW-NFBKMPQASA-N 452.595 4.421 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225608624 QQHYIJXXWBTZFA-OAHLLOKOSA-N 483.392 4.331 0 40 JIAB S=C(NCc1ccccc1Cl)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225938133 QQFVAIDWPCEBBM-UHFFFAOYSA-N 499.050 4.499 0 40 JIAB COc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@@](C)(Cc1ccccc1F)O2 257238963 HNGXWGOCPIWWCH-MUUNZHRXSA-N 477.532 4.427 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)c(NCc3cccnc3)c2)CCN1C(C)=O 257250303 JLYZYLKNKVEJEX-VWLOTQADSA-N 458.562 4.056 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)c2cncc(-c3cncnc3)c2)n1 257323452 WKFIOZHGBWKPQL-HSZRJFAPSA-N 469.524 4.178 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@H]3O[C@@H]21 257324323 WODLDZSQVIHXTF-SKSFXJLCSA-N 465.546 4.238 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(Cl)cc1Cl 408542725 ACKDSNDMGCRYFE-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB O=C(Nc1ccc(F)cc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408557700 HKRFSLQOPQEUPS-HXUWFJFHSA-N 450.894 4.147 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C(F)(F)F)C2)cc1 408598025 YWTHXJGQMVUJCD-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(Br)o3)C(=O)O)o2)c1 408634496 VJOFLWDXOOGPMG-JYRVWZFOSA-N 453.270 4.327 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@@H]2C1 408641480 LVWYCTLNLNMWHG-WQTXXOFMSA-N 478.932 4.144 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c(C)c2)CC1=O 408648949 YUDBUPFVRXUTAL-RXMFSQCZSA-N 486.568 4.218 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@H]2C1 408653267 FKIWRDXNDLQIFR-SSKFGXFMSA-N 478.932 4.144 0 40 JIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)cc1C 408989765 LYOGDZAVOODMAB-LJQANCHMSA-N 491.329 4.377 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc2ccccc12 409062628 XZRMXAIFTLIQRD-UHFFFAOYSA-N 459.575 4.420 0 40 JIAB CC(C)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 409115083 IIKPUPOJGKZJPB-UHFFFAOYSA-N 452.576 4.349 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1 409119349 TXUUMIAYCMISLB-UHFFFAOYSA-N 451.548 4.041 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3Cl)C2=O)ccc1Cl 409150480 CJSWABXQEFNSMG-LZYBPNLTSA-N 465.314 4.455 0 40 JIAB CCOC(=O)c1cccc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)c1 409157985 QVPLSTCRBRAVGW-UHFFFAOYSA-N 467.547 4.479 0 40 JIAB CC(=O)N[C@@H](CC(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(C)cc1 519181202 FTYZJOSROVNKTO-NDEPHWFRSA-N 499.611 4.126 0 40 JIAB COc1c(C)cc(CN(C)C(=O)CSCC(=O)N(C)Cc2cc(C)c(OC)c(C)c2)cc1C 535263313 VSNVASUOOZSJBA-UHFFFAOYSA-N 472.651 4.288 0 40 JIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@@H]3CN(C(=O)c4ccccc4)c4ccccc4CN23)cc1 585110192 VNZBCIQMHIIRAD-CLJLJLNGSA-N 453.586 4.347 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccc3c(c2)OCO3)n2nc(-c3cccs3)nc2N1 645581 FLPCWLGIQJLLLE-FQEVSTJZSA-N 458.503 4.058 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(Cn3nnc(-c4ccccc4)n3)n2-c2ccccc2)c1 892124 VIGDAAHABGHEOX-UHFFFAOYSA-N 482.573 4.008 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)c2cnccn2)cc1OC 921584 QVYZLSQYDACPRK-DEOSSOPVSA-N 494.617 4.388 0 40 JIAB CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)c1ccco1 928857 MJINMNWWAJZFBW-UHFFFAOYSA-N 487.534 4.089 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1372935 BRAMMAPYJFQXDN-UHFFFAOYSA-N 472.524 4.060 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 1376332 CVOXGBKRMDNZIR-AREMUKBSSA-N 483.528 4.012 0 40 JIAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1C(=O)c2ccccc2C1=O 1917108 FTAIUEXINDCNRT-SFHVURJKSA-N 482.842 4.161 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)c(C)c2)cc1 3240644 XFJDHLZYCGCDDR-UHFFFAOYSA-N 459.571 4.420 0 40 JIAB O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccc(I)cc1 3265462 DGYBNTZVVSWONR-UHFFFAOYSA-N 450.059 4.394 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 3343409 WHZXEJVYENSONB-QFIPXVFZSA-N 457.408 4.144 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O 3352049 RPYFYUKMZBDHOQ-IBGZPJMESA-N 458.248 4.001 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccc(OC)cc3)cc2c1 6078344 JEUNPBJMQMEQSW-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1cccs1 8442098 OUTLCAHTPXEEGS-LBPRGKRZSA-N 472.621 4.191 0 40 JIAB Cc1sc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)nc1-c1ccc(F)cc1 8735871 PFNFURSCLJXLCH-UHFFFAOYSA-N 465.547 4.436 0 40 JIAB COc1c2c(cc3c1[C@H](c1c(O)n(-c4cccc5ccccc45)c(=S)[nH]c1=O)N(C)CC3)OCO2 8952391 VNMLFDCWKREWBR-OAQYLSRUSA-N 489.553 4.068 0 40 JIAB biogenic C[C@H](NC(=O)[C@@H](C)Sc1nnc(Cc2ccccc2F)n1N)c1ccc(Cl)cc1Cl 9128194 KZVFZZPZRJPHMQ-NWDGAFQWSA-N 468.385 4.387 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@H]1CCCc2ccccc21 9134056 VESLCLUEDPOBHS-LZECLLPCSA-N 479.621 4.380 0 40 JIAB CC1(C)[C@@H](N(O)C(=O)Nc2cccc(Cl)c2)N(c2cccc(Cl)c2)C(=O)N1CC(=O)O 9144969 BBZZVBMNBXKPLU-QGZVFWFLSA-N 467.309 4.348 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)nc2N)cc1 9152107 FVRFGFJIPVJUKT-UHFFFAOYSA-N 477.011 4.399 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9207724 LYFZZRWSBOMMIB-MRXNPFEDSA-N 476.562 4.133 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(C)cc2)cc1 9236265 ONRZGQOLIGLRAF-FCHUYYIVSA-N 485.569 4.438 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9238972 CBWXSSYRCPCWML-ROUUACIJSA-N 492.374 4.285 0 40 JIAB CSc1ccc([C@@H]2N=C(N3CCN(c4cccc(Cl)c4)CC3)Nc3nc(C)cc(=O)n32)cc1 9264612 OEBFRQAPDGROIM-JOCHJYFZSA-N 481.025 4.078 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc(C)c(S(=O)(=O)N(CC)c3ccccc3)c2)cc1 9283431 CTSWIDVGWMOADB-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3C)C2)cc1 9349070 AREGEPITUWOPBD-XMMPIXPASA-N 483.615 4.297 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCc3nc4ccsc4c(=O)[nH]3)nc2s1 9442813 CCGPXVUJSNAKHK-UHFFFAOYSA-N 456.574 4.252 0 40 JIAB O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 9532562 XLXUFPGWHLHAOG-UHFFFAOYSA-N 458.953 4.004 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2C[C@@H]2CCCO2)cc1 9581129 LRZILZGRPHUQBB-OMQIJLIKSA-N 482.650 4.310 0 40 JIAB COc1cccc(-n2cnnc2S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c1 9670925 VHMUWWDOCMXDFH-LJQANCHMSA-N 456.955 4.243 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc12 9767369 KIZYLVPWMAQAMK-LBPRGKRZSA-N 472.419 4.020 0 40 JIAB O=C(Cn1c(NCCO)nc2ccccc21)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9949700 YGCZTCIGSYYKBX-NRFANRHFSA-N 463.925 4.065 0 40 JIAB CCCN(C(=O)CSc1nnc(-c2ccc(C)cc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 10263607 HPNQWMAANMLQTN-QFIPXVFZSA-N 498.674 4.069 0 40 JIAB O=C(NCc1cccnc1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)c(=S)[nH]c2c1 10274373 ITRMWBVLUZAGCK-UHFFFAOYSA-N 456.449 4.392 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 10441821 RNEXXYXJAVZUHQ-UHFFFAOYSA-N 464.971 4.190 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccccc4)CC3)CC2)cc1 11228690 ZFZSXBLQHXRSEJ-UHFFFAOYSA-N 454.636 4.267 0 40 JIAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1N1CCCC1=O 11741793 JARCRNMUOPIEJF-UHFFFAOYSA-N 467.522 4.314 0 40 JIAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(CCc3ccccc3)C2=O)cc1 12420397 VBVBQLRBYLLPSI-RUZDIDTESA-N 481.474 4.215 0 40 JIAB biogenic COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)c2cccs2)cc1OC 12490608 LWBYIWWWKPCFDH-ZRDIBKRKSA-N 451.500 4.457 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 12563014 GJVHKBNCIUKXGX-UHFFFAOYSA-N 493.629 4.281 0 40 JIAB CCOc1c(Cl)cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 12745891 OGZLJLSHRJRVHU-UHFFFAOYSA-N 459.926 4.254 0 40 JIAB Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CN3CCOCC3)cs2)c1 12771594 XPDQROJFZYAIRQ-UHFFFAOYSA-N 459.575 4.389 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 12782754 IZWAEEYVCFBMKM-AWEZNQCLSA-N 463.365 4.018 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1CC=C(c2ccc(O)cc2)CC1 12923989 LZRKYPDTFIDGLX-UHFFFAOYSA-N 450.457 4.164 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)Cn2nc(CCC(N)=O)n(C3CC3)c2=S)s1 12924537 DAKGUVGPAVTOLA-UHFFFAOYSA-N 455.653 4.239 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21 13023694 DFHNSEPHNMQGDC-VWLOTQADSA-N 488.567 4.040 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(C(=O)c2ccccc2)CC1 13114292 ZBTHSNFXJPYEAH-UHFFFAOYSA-N 495.576 4.127 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)C)cc1Br 13683926 YVLBVPQENYAMQD-UHFFFAOYSA-N 463.372 4.356 0 40 JIAB CNS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)cc1 16046160 ILUJLKKHZQJYLD-UHFFFAOYSA-N 489.663 4.168 0 40 JIAB O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2ccccc2Cl)c1 16046230 VOQXJASQUFSAPU-UHFFFAOYSA-N 473.359 4.301 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)cc2)cc1 16307316 LXVHBFZFOLDYQP-HSZRJFAPSA-N 476.558 4.350 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)C1CCN(C(=O)c2cccs2)CC1 17957702 DSWXXXOHMQNZNF-UHFFFAOYSA-N 451.386 4.030 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1csc(COc2ccc(C)cc2)n1 18234161 NDJWRGBUYFONKV-UHFFFAOYSA-N 499.658 4.193 0 40 JIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 18832898 ATXKMIWLTBMOIQ-UHFFFAOYSA-N 488.997 4.227 0 40 JIAB O=C(CNc1ccc(Br)cc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 18936789 NUANFCUXUSKCQX-UHFFFAOYSA-N 468.307 4.481 0 40 JIAB Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)cc1 19991268 QGCCYVJREXGNSM-GDLZYMKVSA-N 478.596 4.463 0 40 JIAB CCCC[C@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 20150709 LKMFXSOITMMFPV-UKDJSQQHSA-N 470.591 4.089 0 40 JIAB CC(C)c1nc2sc3c(NCCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 20443777 JLKLGXYOZZVZDX-UHFFFAOYSA-N 455.628 4.348 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1 21797782 AYIUULABADVBSQ-UHFFFAOYSA-N 479.562 4.034 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)c1ccc(NC(=O)c2cccs2)cc1 22646144 VQTRIQSKUORHFD-UHFFFAOYSA-N 472.364 4.474 0 40 JIAB O=c1c2ccccc2n(Cc2nc(-c3ccccc3Cl)no2)c(=O)n1CCc1ccccc1 23126919 YBXXADGVXIVYED-UHFFFAOYSA-N 458.905 4.158 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccc(Cl)cc3)CC2)cc1 24609241 QCMFDOVZWRFUFE-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 24773078 ICQCGBSESXWQJA-UHFFFAOYSA-N 468.550 4.002 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26116343 PFEHHROAGDXTDL-QGZVFWFLSA-N 489.663 4.364 0 40 JIAB CCOc1cc(/C=c2/sc3nc([C@@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 27024147 XTSFQMNVMJMYMO-FNPKSKJISA-N 494.400 4.081 0 40 JIAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1c(C(=O)c2ccc(Cl)cc2)oc2ccccc12 27794151 RYDNMVCVBORFQG-UHFFFAOYSA-N 473.876 4.310 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC(c1ccccc1)c1ccccc1 29754814 CKWSCIKTOKGENP-NDEPHWFRSA-N 453.542 4.281 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 30751140 OETBUIWUNKOOJL-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1ccc(-c2noc(-c3cccc(OCC(=O)N4CCN(c5ccccc5)CC4)c3)n2)cc1 33012409 YAWUSZUEVIAYHL-UHFFFAOYSA-N 470.529 4.140 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1C 33014329 WOJNSDANJKISLC-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB Cc1cccc(NC(=O)CSc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)c1C 33309978 JLTDWFWNDGKXTG-UHFFFAOYSA-N 451.571 4.290 0 40 JIAB CCCCC(=O)Nc1cccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c1 34930866 NEAIUTCPTZYMSZ-UHFFFAOYSA-N 464.385 4.470 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccc(OC)cc4)nc4onc(C)c34)CC2)cc1 36613946 VENRFELKMUFASG-UHFFFAOYSA-N 472.545 4.173 0 40 JIAB O=C(NCCc1cccs1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421194 UQUGLSUFICMNKO-KRWDZBQOSA-N 464.616 4.288 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1Cl 57316240 XWNHLKWXHJIXDW-UHFFFAOYSA-N 473.042 4.470 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N(C)C3CCCCC3)cc2c1 57589544 SRSAEKHMHUHKRJ-AREMUKBSSA-N 486.620 4.488 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccc(O)c3)c2=O)=N1 58872140 NYLKAHKQPFFHCW-QKSFETHESA-N 490.625 4.408 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)[C@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)nc2C1 59286191 MNVAIDZDFKETIW-GONJIIODSA-N 455.624 4.444 0 40 JIAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1 67673536 AGGZFYNTYXMRGF-UHFFFAOYSA-N 487.940 4.103 0 40 JIAB CC(C)c1noc(-c2ccc(-n3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)nc2)n1 71768328 KRBRZBJQSSXAHP-UHFFFAOYSA-N 456.428 4.390 0 40 JIAB O=C(C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2Cl)CC1)N1CCCCCC1 72276909 NWWYOSHZPPLBMT-NRFANRHFSA-N 480.436 4.239 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NCc2ccc(Br)cc2)cc(OCC)c1OCC 72333857 XSXJCHHDTQCZMW-UHFFFAOYSA-N 480.355 4.118 0 40 JIAB COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(Cc4ccccc4SC)CC3)n(C)n2)c1 77200918 CIMWKLSNVZFCNM-UHFFFAOYSA-N 494.661 4.468 0 40 JIAB CN(c1ccc(OC(=O)c2cccc(I)c2)cc1)S(=O)(=O)c1ccccc1 89365280 UNZWWIHMHKJMFM-UHFFFAOYSA-N 493.322 4.336 0 40 JIAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 96551382 BZLWMYVSAZFXPX-OYXYZOQUSA-N 452.913 4.346 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 101145834 HFBTWOZGFDJWSP-LVNJIZSUSA-N 482.330 4.024 0 40 JIAB O=C(O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@@]1(Cl)[C@@]53Cl)[C@@]24Cl 104078534 KIPHSYRNRBDUBB-LIRVHSTGSA-N 472.193 4.143 0 40 JIAB CCOc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 113945020 GUJKKYAFMRDHJE-KRWDZBQOSA-N 485.433 4.250 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 223008315 MQDLJCQXYBBKQG-DYESRHJHSA-N 461.027 4.497 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088825 VVINPAJEYOZJRT-XMMPIXPASA-N 458.624 4.386 0 40 JIAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223205560 MOOSQJLBEMLRCK-SANMLTNESA-N 462.565 4.161 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223481233 NYBXWDNNTNQPED-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 223713861 KUOFIMQJXUAYNV-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB COc1cccc([C@@H](CC(=O)O)NC(=S)Nc2nc(C)cc(Nc3ccc(F)cc3)n2)c1 225228650 ICQJOQLAJFLIBQ-GOSISDBHSA-N 455.515 4.179 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 226053388 TXTQHRJEOBBCBK-UHFFFAOYSA-N 481.412 4.176 0 40 JIAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242495702 GMTRVODRYXTSLQ-ZRCGQRJVSA-N 465.015 4.064 0 40 JIAB NC(=O)c1cccc(-c2cccc([C@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)c1 257271196 MXGLEHTVTIZNGQ-DEOSSOPVSA-N 465.557 4.112 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)c2ccc(C)c(NCc3ccncc3)c2)CCN1C(C)=O 257272513 NCRHGFPVWUAIEI-VWLOTQADSA-N 458.562 4.056 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260925523 UZMZRMHURQCINY-HUVFLSCGSA-N 461.591 4.198 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 408619615 HTNDVDFYRBGMPP-LJQANCHMSA-N 468.575 4.278 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1C 408666246 PCRTZSSORJQFKY-LJQANCHMSA-N 468.509 4.371 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@@H]21 408669384 WGNYLZCTWUIPLZ-DCZDKMHXSA-N 499.350 4.491 0 40 JIAB CCc1ccc(OCC(=O)N(C)Cc2nnc(-c3ccc(OC)c(OC)c3)o2)c(Br)c1 408714481 ROYZDCGXJDADMH-UHFFFAOYSA-N 490.354 4.116 0 40 JIAB COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 409097314 IDKSHROQAQEMQJ-HXJASHHUSA-N 481.505 4.017 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CCCc3ccccc3)C2=O)c2ccccc21 409133342 SLBCAHNVZWBZIK-ULJHMMPZSA-N 491.613 4.463 0 40 JIAB COc1cc(OC)c(C[C@@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1Br 409145302 NLYDCZUAXYJEFI-KRWDZBQOSA-N 452.326 4.286 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3cc(NC(=O)CN4CCCC[C@@H]4C)ccc3F)cc2NC1=O 515699589 REJMULPIHHDOGF-GJZGRUSLSA-N 470.570 4.324 0 40 JIAB Cc1ccccc1CC(=O)N1CCN(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)CC1 522938930 JAVSYHDPYMPZEF-JOCHJYFZSA-N 484.600 4.405 0 40 JIAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)COc1ccc(F)cc1)C2 643559311 DTFOKATXANZGFH-AREMUKBSSA-N 454.542 4.196 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCN3CCCC3=O)ccc21 643572372 BTLFMOWBAGRCOK-UHFFFAOYSA-N 484.685 4.204 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4ccccc4c3)cc2)s1 670727 AEZZHRYGDLSOFW-UHFFFAOYSA-N 468.560 4.072 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 890077 VIBCDWXSRTXWDH-SANMLTNESA-N 462.557 4.332 0 40 JIAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 899975 SSYHYARDTVTCTR-FQEVSTJZSA-N 456.543 4.192 0 40 JIAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c(=O)oc2c1 900922 SJJNIGRNGLEDKA-UHFFFAOYSA-N 497.617 4.456 0 40 JIAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1)c1ccc(F)cc1 900989 FKTQGFFXWLVSCE-UHFFFAOYSA-N 461.540 4.025 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1 922267 GPKJPOBHBRFCCX-UHFFFAOYSA-N 471.564 4.109 0 40 JIAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCCC2)cc1)N1CCCC1 933656 WITRPKPIFFQPOX-UHFFFAOYSA-N 468.666 4.056 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 1374099 OVAURXJUMIWNAH-JOCHJYFZSA-N 488.592 4.460 0 40 JIAB CC(C)c1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376316 WPULGPYJFIWTAR-AREMUKBSSA-N 473.577 4.442 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc(C(=O)OC)c1 2106707 ZKTCBFJYZVIJMF-GFCCVEGCSA-N 485.587 4.120 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1 2430101 FLKCEMLZAANHLA-UHFFFAOYSA-N 480.572 4.203 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(COc2ccc(Cl)c(C)c2)n[nH]1 2650875 UAMJZRWLCQEZGR-UHFFFAOYSA-N 460.943 4.253 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2cc(C)c(C)cc2C)cc1 3411990 SDQCJECFEFAYBP-UHFFFAOYSA-N 481.570 4.485 0 40 JIAB COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1 8437200 CLHCQUDCQDMFRG-CRCYZHLCSA-N 496.588 4.042 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8994839 RVQAMPLYYJLQPS-XMMPIXPASA-N 480.540 4.217 0 40 JIAB CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)OCC(=O)Nc2ccccc2)cc1 9165230 WFOHOJRYPOYWIU-UHFFFAOYSA-N 476.505 4.231 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1F 9169403 NUAVJRYCJYNEDV-UHFFFAOYSA-N 464.559 4.433 0 40 JIAB COc1cc(SC)ccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3C)C2)s1 9198369 PNXTZQSFIIZPPD-AWEZNQCLSA-N 454.577 4.350 0 40 JIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(c3ccccc3O)CC2)c1 9222809 NBFAURSQZFTZRF-UHFFFAOYSA-N 472.520 4.355 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)Cc1ccccc1 9227529 ITWCVBRSOAUVHS-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9239143 URMBNZSSNDVVAF-UXHICEINSA-N 473.986 4.299 0 40 JIAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C 9409198 UORXNBHDHCEUBJ-VWLOTQADSA-N 465.550 4.143 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 9410755 ACLRKOPAEXVBEP-WIOPSUGQSA-N 478.520 4.196 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccccc2C)C[S@](=O)C3)cc(OCC)c1OCC 9414043 CAABWHHRTGPMHS-UMSFTDKQSA-N 483.590 4.391 0 40 JIAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1 9514242 UIVYZDOGKCEGGE-UHFFFAOYSA-N 450.560 4.327 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc(OC)c1OC 9569392 OXYPEGKBJZJDEP-UHFFFAOYSA-N 482.558 4.106 0 40 JIAB COc1cc(C(=O)N2C(=S)C(c3ccc(Br)cc3)=NC2(C)C)cc(OC)c1OC 9599387 ISYAOHOJAIQIBN-UHFFFAOYSA-N 477.380 4.484 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 9632920 ANVQOKRTGRLMQU-UHFFFAOYSA-N 475.526 4.162 0 40 JIAB CC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)c2C1 9665371 FGARBRQPPFQQQC-KRWDZBQOSA-N 459.546 4.280 0 40 JIAB CCCCn1c(SCc2nc(-c3ccccc3Cl)no2)nc2cc(S(N)(=O)=O)ccc21 9669354 LKUSBFFQHLSBSP-UHFFFAOYSA-N 477.999 4.480 0 40 JIAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccc(F)cc1F 9752850 WFSVVDBTRXNPFZ-VWLOTQADSA-N 497.498 4.330 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4cc5c(s4)CC[C@@H](CC)C5)n3C)nc2s1 9782517 CPEOEIIVSYJMPE-GFCCVEGCSA-N 472.665 4.378 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2[C@@H]1c1ccccn1 9806030 ZJKWOLWNECVTIV-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB COc1cc(C)ccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 9828544 RYJTWYNTAWCLCG-UHFFFAOYSA-N 451.957 4.096 0 40 JIAB COc1ccc(-c2noc(COC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)n2)c(OC)c1 9958167 OKVFBZIODCIIDN-UHFFFAOYSA-N 472.860 4.397 0 40 JIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccc4c(c3)OCCO4)c3cc(Cl)ccc32)cc1 10059534 LWSPYWLMWPIYTQ-SANMLTNESA-N 463.917 4.427 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCCOC(C)C)c1ccc(C)c(Cl)c1 10299903 CYUVNMLROWABON-UHFFFAOYSA-N 483.030 4.092 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)ccc1Cl 10315235 TUSMMLRLSWVGIR-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1 10337866 KVDNDRXRRJVUDT-UHFFFAOYSA-N 469.072 4.453 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)c3sccc3S(=O)(=O)NC3CC3)c2cc1C(C)C 10564042 PIOOLLJCKVGLEM-UHFFFAOYSA-N 461.561 4.084 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3cccc(Br)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 11917421 LIRAOKYMLSOCDP-LJQANCHMSA-N 489.391 4.242 0 40 JIAB C[C@H](NCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 12936294 OMUYCPGUWRXVOV-NBGIEHNGSA-N 454.636 4.353 0 40 JIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc(Br)cc1F 12973250 WKGIEQAIIIUARH-UHFFFAOYSA-N 450.333 4.267 0 40 JIAB CCOc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3OC)CC2)cc1 13503898 CTQZHFPZPHFEIP-RUZDIDTESA-N 462.598 4.107 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13682041 ANSZHQGSUKZLMP-JOCHJYFZSA-N 491.396 4.407 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)c(C)n1CCc1cccs1 13987370 VCWUSUYEQQRBSU-DEOSSOPVSA-N 471.529 4.337 0 40 JIAB O=C(OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccc(Cn2cccn2)cc1 14018037 DIZXJMDHVGHQML-XMMPIXPASA-N 453.498 4.255 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)COC(=O)c2cc(O)nc3ccccc23)sc2c1CCCC2 14086197 AZPZCBFHLIGMHK-UHFFFAOYSA-N 468.531 4.241 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)c2ccc(Cl)c(Cl)c2)cc1 14153798 PXQHERUEHKBGSO-UHFFFAOYSA-N 453.347 4.407 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1C 14169225 MZCLUHHZRNXKBV-AZPGRJICSA-N 461.543 4.285 0 40 JIAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 14246950 SKLJFNKOUXXOPT-UHFFFAOYSA-N 488.569 4.241 0 40 JIAB CS(=O)(=O)N1CCCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1 14249990 TVKMZMLARTVWIS-OUKQBFOZSA-N 468.648 4.212 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 15183823 STCRLXSWYXDZDW-UHFFFAOYSA-N 487.629 4.319 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(C(=O)NCc3cccc(OC)c3)cc2OC)cc1 15923899 PJRZEFXBHSZFPM-UHFFFAOYSA-N 464.518 4.050 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)N(Cc1ccccc1)Cc1ccccc1 16045876 NKXQORMIYWTOOK-AREMUKBSSA-N 459.571 4.061 0 40 JIAB C[C@H](O)Cn1c(S[C@@H](C)C(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O 17049803 LCQSXZLVEXIFOG-RYUDHWBXSA-N 496.814 4.313 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@@H](c1ccc(Br)cc1)N1CCCN21 19171486 FUKKCRWUMDKAFP-VSKRKVRLSA-N 462.347 4.138 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 20020537 ASVIHDMSDBEBLH-IBGZPJMESA-N 480.586 4.093 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1 20451197 GLBNONRJTMJOJS-HSZRJFAPSA-N 498.576 4.368 0 40 JIAB CC(C)N(CCn1c(SCC(=O)N(C)Cc2ccccc2F)nc2ccccc2c1=O)C(C)C 23043574 PURKRBOILNZMKB-UHFFFAOYSA-N 484.641 4.405 0 40 JIAB COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)cs2)cc1OC 25060816 FJYFQRALCLXJIG-OKILXGFUSA-N 474.608 4.145 0 40 JIAB COc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 27664077 YJOUHWGCNMKKOL-SFHVURJKSA-N 459.951 4.438 0 40 JIAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 33232656 BHZIBNCTAGSEPO-HRAATJIYSA-N 456.999 4.348 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5Cl)nc34)n2)cc1 33301218 CJPUAYHXZYLRFH-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(OC)c3)C(O)=NC2=S)cc1 33407016 ZBJDZYWTVVAQSI-OVCLIPMQSA-N 474.922 4.046 0 40 JIAB COC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 33588045 GIQYZQOJDQYWQN-UHFFFAOYSA-N 470.572 4.385 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 33668945 IJWIWQGRSCPTRU-CYBMUJFWSA-N 461.950 4.138 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2cccc(F)c2)n1C 33792307 IHWXTTGMAXGQCO-NSHDSACASA-N 482.368 4.483 0 40 JIAB Cc1ccc2c(c1)N(C(=O)Cn1c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c31)CCO2 35399968 AARBMQWSDJPPQT-UHFFFAOYSA-N 478.552 4.442 0 40 JIAB CCN(Cc1cccc(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c1)C(=O)OC(C)(C)C 40088387 TVUINJOGBMCJQS-UHFFFAOYSA-N 465.550 4.345 0 40 JIAB CCn1c(CN[C@@H](c2cccs2)C(C)(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 40155752 GGFFWAWGDGZCON-QFIPXVFZSA-N 476.668 4.016 0 40 JIAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccc(Cl)cc5)sc4n3)CC2)cc1 41077495 VMNUIPWUIWBJTI-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1 44165923 IMAAWSMEDMNGHE-UHFFFAOYSA-N 476.558 4.443 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)ccc1Cl 44949937 YMWHQWLLSSYGFK-UHFFFAOYSA-N 460.939 4.075 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12 49759710 ZUTAOFSIUWNCIJ-HTASAFEOSA-N 489.984 4.416 0 40 JIAB biogenic COc1ccc2c(c1)CCCN2C(=O)CN1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 58158517 RCEXHKRCDXGQEG-IBGZPJMESA-N 450.514 4.043 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O 67208671 ABPLFZYQJOBWHH-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(N4CCCC4)n3C[C@@H]3CCCO3)cs2)cc1 69946411 IAGZPAQZSASBIG-FQEVSTJZSA-N 498.678 4.296 0 40 JIAB C[C@@H](C(=O)Nc1cccc(CSc2ccccn2)c1)N1CCC(CCN2CCOCC2)CC1 70021926 NQGGLEXBOGEYHY-NRFANRHFSA-N 468.667 4.135 0 40 JIAB Cc1cc(C)cc(C[C@H](C(=O)O)[C@H](C)C(=O)Nc2ccccc2I)c1 71405953 BNXCICQNUJIUSO-HOCLYGCPSA-N 451.304 4.426 0 40 JIAB COc1cccc(-c2ccc3nc(C4CCN(C(=O)C5CCC(OC)CC5)CC4)nn3c2)c1OC 96155846 SAPADBHTACHVTF-UHFFFAOYSA-N 478.593 4.325 0 40 JIAB Cc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(Br)cc2)cc1 102901155 ATWMFJNKTQXSTD-SFHVURJKSA-N 453.296 4.190 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)c1 108223625 ICUPWLMSBDTYMA-UHFFFAOYSA-N 468.579 4.343 0 40 JIAB Cc1sc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 113481436 NHPWOKRTSWPHED-SJLPKXTDSA-N 496.683 4.356 0 40 JIAB CCOC[C@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 218234030 AYONJLTUOJVODR-CMKODMSKSA-N 468.438 4.006 0 40 JIAB COc1ccc(Oc2ccc(Cl)cc2NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2)cc1 222579934 VNQAQKIMUKIEMB-UHFFFAOYSA-N 490.965 4.409 0 40 JIAB COc1ccccc1N(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1ccccc1 222833278 HFVYNLADFJEHRY-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 223283229 NEEWIRPOOWMHGP-SNVBAGLBSA-N 469.375 4.237 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 224204456 CXZSYVMCEYMLDU-GOSISDBHSA-N 499.460 4.347 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)cc1 224638556 OKUIOPDAPRVMLL-UHFFFAOYSA-N 460.596 4.445 0 40 JIAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)N[C@H]3CC4(CCCCC4)Oc4ccccc43)ccc21 224730165 SLRDOYVZFMIZND-QFIPXVFZSA-N 466.603 4.491 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccccc1F 224943615 UZMCWZRDBJOGGY-UHFFFAOYSA-N 475.586 4.073 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)S(C)(=O)=O)c1 225063861 HJWLDKXEBLDFGO-UHFFFAOYSA-N 495.626 4.435 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)NC(C)(C)Cc1ccccc1)CN2S(=O)(=O)c1ccccc1 225186626 ALNAKEVNRHZPQM-DEOSSOPVSA-N 464.587 4.089 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 225568457 KWVQTPDKCPVYJZ-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB COc1cc2c(cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1ccccc1)CCCC2 225672885 CXXSMMXWCCPIKF-UHFFFAOYSA-N 450.560 4.305 0 40 JIAB CC(C)Sc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1 225753475 HCCVGKQFSOZQPH-UHFFFAOYSA-N 478.646 4.264 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCC[C@@H](C)C3)n2)cc1 225930556 MPQJWXNXNRYSDH-GOSISDBHSA-N 454.644 4.198 0 40 JIAB CCN(CC(=O)N1CCc2cc(Br)ccc21)S(=O)(=O)c1cc(Cl)ccc1Cl 226054792 TXGPPDYDQHMEBX-UHFFFAOYSA-N 492.222 4.356 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)n1 257334404 YFSVPGYLTLBPCT-HSZRJFAPSA-N 471.540 4.297 0 40 JIAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@H](O)CC)n1 257338870 YZGBSMUAJZGPFA-QGZVFWFLSA-N 454.523 4.031 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 408559282 UUWWFNJKUJXXQC-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)cc1OC 408617171 IGFVRDXGOPTGFD-UHFFFAOYSA-N 460.596 4.128 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccccc1C 408625235 WBACFPWXCNHPSY-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408648845 KJFMOLLRQLVYKU-DKSSEZFCSA-N 456.901 4.140 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408652661 DRJFCMBYEUCQSW-WDJPJFJCSA-N 480.520 4.254 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408658668 LKKAAAZWPXCKTB-GOSISDBHSA-N 486.952 4.140 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(CC)cc3)CC2=O)cc1 408664512 QPZKNTMFBJQJPI-NRFANRHFSA-N 480.561 4.131 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3C)C(=O)[C@@H]2C1 408672018 UWUOHOQTXQKYSR-ACIOBRDBSA-N 486.568 4.416 0 40 JIAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCCC1 408713757 SUMUAAKHFLMJDP-UHFFFAOYSA-N 471.406 4.497 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 408927614 YIVGCEGFNJVIET-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 409129010 QHRUKJUCODCDMP-GIJQJNRQSA-N 469.906 4.054 0 40 JIAB O=C(N1CCOC[C@@H](Cc2ccc3nccn3n2)C1)C1(c2ccc(Cl)cc2)CCCCC1 585261974 ZVPRZBSUKHQGDR-IBGZPJMESA-N 452.986 4.302 0 40 JIAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N(CC)CC)[C@@H](C=CCOc3ccccc3C1)C2 958317888 WRRYJLGUKVHCFM-ZEQRLZLVSA-N 497.680 4.123 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(C)cc3C)C2=O)cc1 655084 LEWXJLUXTAVEFB-DEOSSOPVSA-N 489.645 4.493 0 40 JIAB COC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 871203 RBGFIKADYXBPEC-UHFFFAOYSA-N 468.531 4.294 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(SC)cc1 2182187 WKMXYIKYILIQNF-PZHBDVNGSA-N 496.679 4.242 0 40 JIAB COc1ccc(Cn2c(N)c(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1 2413160 BIZLMIQIOGJVFB-UHFFFAOYSA-N 458.543 4.365 0 40 JIAB COc1cccc(OC)c1OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 3303707 JINUSUAFVYULSN-NTCAYCPXSA-N 465.527 4.074 0 40 JIAB COc1cccc(NC(=O)CN(C)CC(=O)Nc2c(Br)cc(C)cc2Br)c1 3346831 ASQBURZMUNKIMM-UHFFFAOYSA-N 499.203 4.038 0 40 JIAB CCOc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2OC)cc1 4092515 LGKKGZHVTNMLOT-UHFFFAOYSA-N 494.577 4.314 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 4157412 HFBTWOZGFDJWSP-LPTDTENNSA-N 482.330 4.024 0 40 JIAB COc1ccc2cc(CN(CCCN(C)C)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2c1 6195341 SVXRNQLDUQHVAJ-UHFFFAOYSA-N 452.624 4.304 0 40 JIAB CN(C)c1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3ccccc3)n(C)n2)cc1 8635362 PCHOYDDCRCNQGK-ZTCOLXNVSA-N 458.610 4.153 0 40 JIAB biogenic,in-vitro CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc3ccccc3c2)CC1 8687951 OORBZCIIWKPGFV-UHFFFAOYSA-N 492.645 4.019 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2OC)c1C 8719066 BPYLMTZCBQKAIU-UHFFFAOYSA-N 483.638 4.306 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@H]2c2ccc(OCC)cc2)cc1 9197725 WDYNIIABHBNGLS-SFTDATJTSA-N 453.568 4.036 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2CC)cc1 9261202 ZMCDRNBQLGXRCO-MRXNPFEDSA-N 454.552 4.346 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)s1 9549602 IVNQBMUKNVSPID-MUUNZHRXSA-N 487.625 4.411 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4cc5ccccc5o4)C3=O)ccc2c1 9606709 ZKXMBIYYMZJSHJ-HHHXNRCGSA-N 471.513 4.020 0 40 JIAB C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12 9667309 KNVSXLQUNSDJMQ-NFQMXDRXSA-N 464.569 4.450 0 40 JIAB COc1ccc(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 9727692 MHZFWPGSKFMOOA-UHFFFAOYSA-N 480.590 4.185 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1 9799807 XXLRKPSKNXJKQR-VWLOTQADSA-N 492.597 4.433 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Sc1nc2ncccn2n1 10073548 FSINLJNCNZJNAY-CYBMUJFWSA-N 453.549 4.149 0 40 JIAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 10252467 KPSNXYJHBNPAEE-AWEZNQCLSA-N 470.360 4.040 0 40 JIAB CCCn1c(CCC(=O)NCCC2=CCCCC2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 12548194 YUEOWOXGWVOVKC-UHFFFAOYSA-N 474.671 4.416 0 40 JIAB O=S(=O)(/C=C/c1ccccc1)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 12557156 NFIFLHKYQJNNFA-VAWYXSNFSA-N 464.952 4.259 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)NC[C@@H](C)c2ccccc2)cc1 12791699 IZUHAMZLDGDXKB-BBKFTCMMSA-N 472.541 4.424 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)cc1OCC 12891983 KSYSDDRKQMMSHE-UHFFFAOYSA-N 454.976 4.420 0 40 JIAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3Cl)o2)CC1)Nc1ccccc1Cl 12900737 DYKWNALBJNSGNU-UHFFFAOYSA-N 487.387 4.364 0 40 JIAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)C1 12971955 YGBHROHQCDBMGR-AWEZNQCLSA-N 469.426 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2)cc1 12975366 SBNPGUYONUDSBL-SFHVURJKSA-N 452.576 4.127 0 40 JIAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12992796 QTOXRLXQRVRLGX-UHFFFAOYSA-N 499.898 4.161 0 40 JIAB CNC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 13110902 SRKJMWQDOAKGLB-HXUWFJFHSA-N 471.966 4.284 0 40 JIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 13128741 RLIUGSFWVKVLES-QHCPKHFHSA-N 453.498 4.040 0 40 JIAB Cc1ccnc(SCc2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)n1 13639826 LCSRGBVHSOHMSY-UHFFFAOYSA-N 484.629 4.072 0 40 JIAB COc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680782 GNVGIOBJNKXXDV-CQSZACIVSA-N 457.379 4.183 0 40 JIAB Cc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1Cc1ccco1 14022197 ITCRHWHRVSNSFV-VMPITWQZSA-N 475.545 4.365 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(F)cc2)cc1 14154050 UMYYSBMQNZPPNX-UHFFFAOYSA-N 450.576 4.217 0 40 JIAB CN1C(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccc(Cl)cc4)o3)cc2C1=O 14269749 XAEQDVSYWRIBRJ-DHZHZOJOSA-N 465.918 4.352 0 40 JIAB C/C=C/c1ccc(OC[C@H](O)Cn2c(CS(=O)(=O)c3ccccc3)nc3ccccc32)c(OC)c1 14290050 VWELICCEUXUWCN-IMRRZOKOSA-N 492.597 4.492 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 14359916 GBZCYYANBXAEEW-UHFFFAOYSA-N 495.645 4.372 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1Cl 14861967 JARNSKKAAMVVOM-UHFFFAOYSA-N 454.939 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 15084337 SEGNNBNJBKPWOE-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC 15277256 HVDDEJBXUJRUGU-FYJGNVAPSA-N 498.557 4.011 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 15762374 CBUOIEQJLMBJOU-UHFFFAOYSA-N 496.814 4.039 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cc(Cl)ccc1Cl)[C@@]1(C(=O)Nc3ccc(Cl)cc31)N1CCC[C@H]21 15998859 KTAILKMMKASGQV-KLSTYFJDSA-N 476.747 4.078 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc4c(c3)OCCO4)c2)cc1 16020132 QKWKDPZUTMQRKI-UHFFFAOYSA-N 488.949 4.197 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)CCCc2nc(-c3ccccc3)no2)c1 16235647 QXDCRIFRIKUXLX-UHFFFAOYSA-N 470.595 4.345 0 40 JIAB Cn1c(SCC(=O)NCCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 16841357 DGVKAZNBCXTJMM-UHFFFAOYSA-N 452.967 4.033 0 40 JIAB COc1ccc(NC(=S)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16954224 DZFAASXYSJJSCP-QFIPXVFZSA-N 453.564 4.325 0 40 JIAB COc1ccc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc1I 17086080 RKJQGJOPGNJRKK-FVMDXXJSSA-N 454.333 4.340 0 40 JIAB CCOc1ccc(NC(=O)NC(=O)COC(=O)c2sc(C)nc2-c2ccccc2)cc1OCC 18765763 RBGKBCOSEKULAX-UHFFFAOYSA-N 483.546 4.421 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cccc2nsnc12 19078415 LSKUSACJYVJHGZ-UHFFFAOYSA-N 477.546 4.319 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1OCc1ccccc1 19889427 CFXNIWXZRCQHAK-UHFFFAOYSA-N 476.573 4.249 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 19934252 IBXNEOBNSAVDOL-XMMPIXPASA-N 452.576 4.466 0 40 JIAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)n3c2nc2ccccc23)cc1 19962223 IQNGLYLCDRZLNC-QHCPKHFHSA-N 476.483 4.482 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 20108040 QHQDFAWJFLLESH-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 20237422 PBOJZQJOSZYQPF-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(Cl)c3)nc(O)c2C1 20467762 BBVNJBLQUUDBRS-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB Cc1nnc(SCc2cc(=O)[nH]c(NC(=N)Nc3ccc(Oc4ccccc4)cc3)n2)s1 20503074 PMHJGDWHSQDZLV-UHFFFAOYSA-N 465.564 4.473 0 40 JIAB COc1cccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)c1 20574266 QXNMEMDVRJAUDN-MHZLTWQESA-N 487.581 4.230 0 40 JIAB CCN1CCc2nc(NC(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)sc2C1 21296951 NVBKHGNLNKVQTN-UHFFFAOYSA-N 454.556 4.222 0 40 JIAB COc1ccc(CNC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1OC 22508966 TZQHGBQZAIVIIH-UHFFFAOYSA-N 455.555 4.433 0 40 JIAB Clc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(Cc3ccccc3)CC2)cc1 22929778 GIROIBSECMOBPG-QHCPKHFHSA-N 465.026 4.344 0 40 JIAB Cc1cccc(O[C@H](C)C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1C 28228603 FTNYHWKQDZZTAC-OFNKIYASSA-N 451.588 4.440 0 40 JIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)c1 28231644 QQYDPTMTPHLKJZ-IAGOWNOFSA-N 453.963 4.079 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1 32609854 RDVKFTKMSYKKHF-UHFFFAOYSA-N 482.484 4.314 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)sc(C)c1C 33616571 VCNAUMHXGKMRCA-UHFFFAOYSA-N 476.580 4.075 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)C2=O)o1 33740916 TVNOLZLXFAKXDN-MTJSOVHGSA-N 473.460 4.301 0 40 JIAB COC(=O)c1cccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c2C)c1C 35087464 DTMSWUXXVGATEK-HMAPJEAMSA-N 495.601 4.238 0 40 JIAB Cc1ccc(OCC(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)cc1 35263792 RPIADAAMOBBRHJ-UHFFFAOYSA-N 479.945 4.341 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 44904732 WAKPJMCMJJQZPP-HNNXBMFYSA-N 485.433 4.421 0 40 JIAB CN(C[C@@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)C1)C(=O)OC(C)(C)C 48326268 XCHSCNOAELNARO-LADGPHEKSA-N 479.621 4.133 0 40 JIAB CCOC(=O)c1c(NC(=O)CN[C@H](c2ccc(CC)cc2)C(C)C)sc(C(=O)NC)c1C 57318495 CSGZKBBSGBZXII-FQEVSTJZSA-N 459.612 4.081 0 40 JIAB O=C(C1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1)N1CCCCCC1 57378701 PZMBZBGXBKLNTG-UHFFFAOYSA-N 468.598 4.405 0 40 JIAB COc1ccc(OC)c(CNC(=O)Nc2cccc(C(=O)Nc3ccc(Br)cn3)c2)c1 62630775 SBDCSNRJJAFLAP-UHFFFAOYSA-N 485.338 4.435 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(SC)c3)Oc3cc(C)ccc32)cc1 64986420 FMRMGKBXUNUDAJ-QHCPKHFHSA-N 484.599 4.321 0 40 JIAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(OCc3ccccc3)cc1)O2 64988600 MSULFPCGRXSQFC-XMMPIXPASA-N 466.559 4.130 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1 67209274 PXNXSGNGRJVKID-UHFFFAOYSA-N 465.556 4.273 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1Cl 67218570 CZKRKLJYMHUMDN-UHFFFAOYSA-N 499.976 4.140 0 40 JIAB CCN(C(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)c1ccccc1 67291496 WSJVSXZUBUUBSH-UHFFFAOYSA-N 452.555 4.025 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1F 67689839 TYCUPDACOOPEMN-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1ccc(Cl)c(Cl)c1 67694758 NUADJPLIRWYAMB-UHFFFAOYSA-N 478.332 4.358 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](c1cccc(Br)c1)[C@@H](O)C(=O)OCc1ccccc1 83259267 ZKBFVAFXKFWDEG-ZWKOTPCHSA-N 450.329 4.119 0 40 JIAB CCCCCCn1c(=O)c(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(O)c2ccccc21 100502091 WKJFLZHEAQRIIZ-UHFFFAOYSA-N 474.561 4.338 0 40 JIAB CN(Nc1cc(O)n(-c2cccc(C(F)(F)F)c2)c(=O)n1)c1ncc(C(F)(F)F)cc1Cl 100920988 ITQOMYPZSGGBIX-UHFFFAOYSA-N 479.768 4.487 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O 101480886 CIOFOCGRLNTKHU-OKYOBFRVSA-N 459.384 4.050 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)sc2c1CCCC2 102219133 OFXKPXNHFCOXLP-RJGXRXQPSA-N 488.565 4.465 0 40 JIAB COc1ccc(/N=c2\sc(C(=O)Nc3ccccc3)cc(=O)n2-c2ccc(OC)cc2)cc1 106058578 YVNBZLADBCQFLY-RFBIWTDZSA-N 459.527 4.401 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4C)cc3)C2)cc1 143748505 MHSZVTKJZHUIAY-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB CCc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218669148 GMTRVODRYXTSLQ-MZKRTTBSSA-N 465.015 4.064 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223585665 DDSWLHPGBFSJAL-HXUWFJFHSA-N 457.574 4.442 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 223886150 CRCJZFKGBZDDNX-INIZCTEOSA-N 484.565 4.186 0 40 JIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)n1-c1cccnc1 224007604 OZGUZZOXEVOSCC-DNQXCXABSA-N 455.543 4.482 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 224664058 UXCNFRLEBJIQRZ-UHFFFAOYSA-N 462.921 4.262 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)ccc21 225095468 OKSATUFQWDZJMM-UHFFFAOYSA-N 453.545 4.136 0 40 JIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C 225293377 KTKWFTCQWHIBLW-DQEYMECFSA-N 493.633 4.290 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCC(C)CC1 225508875 PKYMKRBRLTWHDA-UHFFFAOYSA-N 470.513 4.065 0 40 JIAB CC[C@H]1CCCCN1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225749585 BVKGURHAHKSQMK-FQEVSTJZSA-N 473.664 4.044 0 40 JIAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)s1 225869868 WAVLVGIRLQGCCF-UHFFFAOYSA-N 468.944 4.142 0 40 JIAB CNc1nn(CC(=O)Nc2cc(C)cc(C)c2)c(N)c1-c1nc(-c2ccc(Cl)cc2)no1 245174544 YRMGTKOOXRBTCR-UHFFFAOYSA-N 451.918 4.133 0 40 JIAB CN(CCOc1ccccc1F)c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1 257226679 FLQVGQOTJVNQEA-UHFFFAOYSA-N 451.498 4.287 0 40 JIAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccccc2Cl)CC1)N1CCOCC1 257285006 PFFUGZAKBFKFLL-UHFFFAOYSA-N 474.960 4.029 0 40 JIAB C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCO)Cc3cccnc3)ccc2O1 257309001 TZCKYEQZQDYYQB-SANMLTNESA-N 468.956 4.374 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 260793419 PKHMRJOGAOGLAS-FQEVSTJZSA-N 482.602 4.127 0 40 JIAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1nc2ccccc2s1 408541521 BUDADHSKIOLDKX-UHFFFAOYSA-N 462.354 4.280 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1 408608679 OMLUICOATLVFLF-UHFFFAOYSA-N 484.405 4.024 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 408637447 KQUDVYPLAPIBMC-UHFFFAOYSA-N 491.411 4.399 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@@H]2C1 408641718 MHHHQKSAFTXKGH-LYZACZEUSA-N 480.948 4.224 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408655970 DVRMYOMLTNQNGE-ZMYBRWDISA-N 468.937 4.370 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(Cl)c2)cc1 408663338 HRNBTRTZFONUHV-UHFFFAOYSA-N 474.941 4.444 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408667025 IVRPSRJUSPOPKC-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)[C@@H]1COc2ccccc2O1 408921127 SSNPOBWUOSVJQX-FQEVSTJZSA-N 478.448 4.285 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)c1 409061003 BHNTUUWCMJQYDA-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 409213308 UDHNDOGLXRMAKF-RSZPVBOMSA-N 482.558 4.391 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 409407978 BHUODVMQBOWLDV-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB CCC[C@@H](C)NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1 409411899 NCJDLMHVEZUVFL-QGZVFWFLSA-N 450.626 4.307 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1O 409412088 QYQLFQDTVMFAQR-UHFFFAOYSA-N 451.321 4.303 0 40 JIAB CCOCCOc1ccc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 585269805 KJXLIDSCLFHKHF-XMMPIXPASA-N 476.617 4.455 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3cc(OC)no3)Cc3ccccc31)N2CC 643577743 FOFPNMOCHHYMBN-YADHBBJMSA-N 482.625 4.034 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N(C)Cc3cn(C)nc3C)n2)cc1 920534 AWBBORQAXRQQMY-UHFFFAOYSA-N 479.528 4.354 0 40 JIAB COc1cc2cc(C)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2cc1OC 928357 WXEDACOYKJEZPD-UHFFFAOYSA-N 453.564 4.128 0 40 JIAB CCOc1ccc(-n2c(CCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1 978532 PTMMHUAFGCFGPN-UHFFFAOYSA-N 453.498 4.013 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1Cl 1342324 FUUYRKDOAQNZMH-SFHVURJKSA-N 482.968 4.429 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2ccccc2C1=O 1917083 WKKNVMPSDRPUGD-GOSISDBHSA-N 463.317 4.186 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)C1=O 2650045 NSUYPKZDMXQSNQ-YHAMSUFESA-N 497.617 4.236 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 3051983 HMKMIRYPFQBFFH-UHFFFAOYSA-N 479.945 4.046 0 40 JIAB COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc(OC)c1OC 3202116 VDPPENWLZWFGOK-QPJJXVBHSA-N 466.456 4.220 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3260146 ASVZDHJIFGZTKZ-QGZVFWFLSA-N 483.553 4.355 0 40 JIAB CCN(C(=O)COC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1)c1cccc2ccccc12 3318887 YQOVDMXNENKINQ-UHFFFAOYSA-N 468.575 4.080 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1 3355897 AHANQASRXBRTIL-UHFFFAOYSA-N 469.994 4.128 0 40 JIAB O=C(CSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1)Nc1ccc(OC(F)(F)F)cc1 3665068 AOEVGRYTYOVPGP-UHFFFAOYSA-N 479.415 4.290 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2ccc(OC)cc2OC)cc1 8917781 VUVNSUMJMLJMSK-HRNNMHKYSA-N 454.567 4.019 0 40 JIAB biogenic Cc1cc(C(=O)CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)c(C)n1C1CC1 8936048 HOLZXZHWTSVOEE-UHFFFAOYSA-N 455.558 4.399 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 8951722 WIZVEJAPPAXDGR-NRFANRHFSA-N 461.470 4.197 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8966097 WTNDUZUYIIQDLX-UHFFFAOYSA-N 489.597 4.316 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(F)cc1Cl 9055710 VXNLVPASZBAWOO-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB O=C(Cc1cn2ccsc2n1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9223244 HKNZVCZYDDBOTB-GOSISDBHSA-N 468.922 4.106 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3F)c2=O)OCCO4)cc1 9228324 LMUXRNGSNACLCD-UHFFFAOYSA-N 473.504 4.471 0 40 JIAB O=C(NCc1ccco1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(Cl)cc1 9238809 BHUYCZDQYKHDPW-RTBURBONSA-N 451.939 4.267 0 40 JIAB COc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 9262089 NVWGIGQWLUVPJC-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccncc1)Nc1ccc(Br)cc1F 9283613 ABCPYRRXOXPPEN-UHFFFAOYSA-N 499.365 4.472 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328890 ABWNENNNKBZXAD-HUUCEWRRSA-N 471.558 4.056 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 9328893 ABWNENNNKBZXAD-GJZGRUSLSA-N 471.558 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@@H]2CCCC[C@@H]2C1 9335859 JCXVGXJKAOUUHC-AZUAARDMSA-N 454.592 4.099 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C2)cc1 9380815 UYABXDBMAKDELR-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB Cc1oc2cc(OCC(=O)Nc3sccc3C(N)=O)ccc2c(=O)c1Oc1ccccc1 9386430 ONWHCFYJXNQKSM-UHFFFAOYSA-N 450.472 4.072 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCc1ccc(Cl)cc1 9831251 IAHJJYNVFIAHOW-UHFFFAOYSA-N 485.975 4.037 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3Cl)c(=O)c3ccccc3n12)NCc1ccc(F)cc1 9831504 UBULVYQVQSPWNR-UHFFFAOYSA-N 489.938 4.134 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2-c2nc3ccccc3[nH]c2=O)cc1 9849241 MRFTYHYHPWUMTB-UHFFFAOYSA-N 470.348 4.462 0 40 JIAB COC(=O)c1cc(NC(=O)c2cccc3c(Br)cccc23)ccc1N1CCOCC1 9907747 OJNUWYPENOXLBK-UHFFFAOYSA-N 469.335 4.478 0 40 JIAB O=C(N/N=C/c1ccc(-c2ccccc2C(=O)O)o1)c1ccc(I)cc1 10118533 YHDBHJKZAHYKDT-SRZZPIQSSA-N 460.227 4.013 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cccnc2Sc2ccccc2)c(=O)n(-c2ccccc2)n1C 10150817 MTFDIUQKUYXGPR-SFHVURJKSA-N 488.569 4.215 0 40 JIAB COc1ccc(S(=O)(=O)CCC(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1 10219449 SADQXHGKZOTMGI-UHFFFAOYSA-N 496.054 4.025 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1OC 10326503 ADIGKNUASOTQOJ-LJQANCHMSA-N 494.613 4.125 0 40 JIAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11069609 HBGFBKJLIMZMFE-KBPBESRZSA-N 463.365 4.016 0 40 JIAB CCCC[C@H]1[C@@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 11867335 NNYGXAAMUGIMTC-VMODYCNZSA-N 453.579 4.373 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 11902734 SSHMUHGZRLMTMG-YKKMPQLRSA-N 472.541 4.012 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1cccc(OC)c1)SCC2 12140638 XKGYHKQXPHLZAK-UHFFFAOYSA-N 469.588 4.019 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1 12414319 BWTXTSKAKZRKNJ-UHFFFAOYSA-N 482.942 4.161 0 40 JIAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1)Nc1nc2c(s1)CCCC2 12474897 CVAOXUYSZWGQQZ-UHFFFAOYSA-N 467.576 4.358 0 40 JIAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12756764 IDKJIDONRQOIPD-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)c(F)c1 12773407 VSLAZNJUFYXDGB-CYBMUJFWSA-N 452.504 4.257 0 40 JIAB COC(=O)C[C@@H](NC(=O)c1sc(-c2ccccn2)nc1C)c1ccc(Br)cc1 12874148 NHOJDWUWEAWHEY-MRXNPFEDSA-N 460.353 4.310 0 40 JIAB O=C1C(=O)N(C23CC4CC(CC(C4)C2)C3)C(=O)N1CN1CCC[C@H]1c1nc2ccccc2s1 12913756 YKECDWNKOPRNNG-JWDGYQHVSA-N 464.591 4.150 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)Nc2cc(OC)cc(OC)c2)c1 13125957 TXINXRVRSLRRBB-UHFFFAOYSA-N 489.638 4.223 0 40 JIAB O=C(CSc1nnc(Nc2ccccc2Cl)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13163680 QMFAIQWZGWAOOD-OAHLLOKOSA-N 495.051 4.248 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499068 OTINNDGKFSQLFS-AREMUKBSSA-N 488.636 4.486 0 40 JIAB COc1ccc(OC)c([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c1 13502192 PEBHFISTGMRBRJ-VWLOTQADSA-N 474.561 4.331 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 13648787 YQHFPGJLGYCOQE-UHFFFAOYSA-N 450.004 4.137 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCSCc2ccco2)cc1 13682961 CLIOEMNTPCLBIE-UHFFFAOYSA-N 462.568 4.048 0 40 JIAB O=C(CSc1nnnn1Cc1cccs1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 14129382 KBTSPLKJOFEMRA-SFHVURJKSA-N 484.994 4.499 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)N2CCOCC2)cc1 14136593 LERQZVCXJHAIMZ-XMMPIXPASA-N 483.012 4.014 0 40 JIAB COc1ccc(S(=O)(=O)N2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1NC(C)=O 14211484 XPDRWOKEHMMMSV-MRXNPFEDSA-N 486.590 4.002 0 40 JIAB CC(C)(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2Br)cc1 14244485 KDKUFEHDBPJMEL-UHFFFAOYSA-N 451.386 4.440 0 40 JIAB CC(=O)c1ccc(OCC(=O)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 14369747 CFSCQATWXHDOAS-UHFFFAOYSA-N 455.864 4.074 0 40 JIAB COc1cc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)OCc2ccccc2)cc2ccccc12 15722020 JGMPJPOIQUVXIJ-MBSDFSHPSA-N 475.545 4.093 0 40 JIAB COc1ccc(Cl)cc1C(=O)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047835 TUKCXBZHWQSACU-UHFFFAOYSA-N 493.950 4.013 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)c2)cc1 16307361 YRGAOSYGNXRGCL-XMMPIXPASA-N 490.585 4.374 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16750728 BUKSMUQBGCWAHC-DEOSSOPVSA-N 464.562 4.396 0 40 JIAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)n3c2nc2ccccc23)cc1 19817715 YOLQZWGTAKOKTH-HSZRJFAPSA-N 456.502 4.170 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19820758 NBAWXRSYNQNWFZ-DQEYMECFSA-N 499.567 4.412 0 40 JIAB CCN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929801 SAKAPPFVTRSYTB-UHFFFAOYSA-N 466.603 4.243 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 19934598 SZBWJMCJPHMRKP-AREMUKBSSA-N 472.570 4.478 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(Oc2ccccc2)cc1 20495321 AOGZDCIDRRALPG-UHFFFAOYSA-N 481.555 4.476 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1C 21797674 VALUMEAJGPYSDG-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB Cn1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)c2cc(F)ccc21 22236410 MUURWGIUTHUKLA-UHFFFAOYSA-N 455.533 4.225 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22428742 XMVPPTFTTGSEAI-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1 22526530 OLUVSTYTORNUTJ-UHFFFAOYSA-N 479.602 4.189 0 40 JIAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3c(OC)cccc3OC)cc2s1 22565519 CBBZKGGKIVHIKY-UHFFFAOYSA-N 458.565 4.179 0 40 JIAB COCCn1c(SCC(=O)N2CCC[C@H]3CCCC[C@H]32)nc2ccc(Br)cc2c1=O 23078534 KLGVRWRUQXNOEN-DNVCBOLYSA-N 494.455 4.079 0 40 JIAB O=C(Oc1ccc(Oc2ccccc2)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 23983263 BPEMXQYTLZMAON-UHFFFAOYSA-N 462.527 4.245 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)n2)cc1 23983615 XUBCGSDDLYZXDU-UHFFFAOYSA-N 468.513 4.021 0 40 JIAB CCCN(Cc1nc(O)c2ccc(Cl)cc2n1)C[C@@H](O)COc1ccc(Br)cc1 25662156 SNVGMOYUJDUSMW-MRXNPFEDSA-N 480.790 4.403 0 40 JIAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1OC 27019251 ADWAQVYIGFPBMJ-NRFANRHFSA-N 459.502 4.090 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)no2)cc1 27662279 GIPLPAHWKSVVLM-UHFFFAOYSA-N 463.519 4.110 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30754451 WSKAPXXTKZIDMF-INIZCTEOSA-N 474.966 4.347 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc(Br)c1 32126318 SBZDPKVXXNXNIT-UHFFFAOYSA-N 474.336 4.430 0 40 JIAB CC(C)(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 32915469 SXVKYXKVFJLSLZ-IBGZPJMESA-N 456.580 4.331 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 32966460 OYOPELWFJFLMJI-QHCPKHFHSA-N 479.964 4.307 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1 41156341 ZMTZWGZPGZUCDC-LJQANCHMSA-N 470.982 4.230 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@@H](C)C(=O)NCc2ccccc2)cc1 58182202 QCGJPWXPVZQDQM-NRFANRHFSA-N 452.558 4.342 0 40 JIAB Cc1sc(=O)n(CC(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)c1-c1ccc(F)cc1 58304912 YDFSYNCMLQFUSG-UHFFFAOYSA-N 459.506 4.373 0 40 JIAB CCC[C@H]1CCc2nc(NC(=O)CS(=O)(=O)Cc3cccc(Br)c3)sc2C1 60309005 OXGHHXOXAWVQAI-ZDUSSCGKSA-N 471.442 4.364 0 40 JIAB CCS(=O)(=O)N1CCc2cc(-c3csc(C4(NC(=O)OC(C)(C)C)CCC4)n3)ccc21 65603991 KDHFNHITMLQJDS-UHFFFAOYSA-N 463.625 4.426 0 40 JIAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2c1ccccc1 66089662 VNTLWTWOAIYVPA-LJQANCHMSA-N 452.532 4.070 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301381 GLXNMIJACFPRMI-UHFFFAOYSA-N 479.886 4.373 0 40 JIAB C[C@H](C(=O)N(C)Cc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 67898936 BRVHSTWIXYKSJV-CZGRDSLZSA-N 491.676 4.227 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(c3nc4cccnc4s3)CC2)cc1 69457108 KVLFDKVEEWAXJB-QFIPXVFZSA-N 459.575 4.202 0 40 JIAB C[C@H](C(=O)Nc1ccc2ccccc2c1)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 70010446 LFBBIGAFQLYYAH-QGZVFWFLSA-N 457.530 4.093 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2C)cc1 100821139 OBWXVFZOOCRKQR-KAMJJXHCSA-N 461.584 4.073 0 40 JIAB CN(C)CCc1c[nH]c2ccc(Cc3[nH]c4ccc(Cn5cncn5)cc4c3CCN(C)C)cc12 142980070 WMKBUQPKAAJBHZ-UHFFFAOYSA-N 469.637 4.088 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccccc1 223181361 KKGMRVAQABXTPR-RRPNLBNLSA-N 489.689 4.243 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc2c(c1)CCC2 223214528 QTIUAKBJPXDNBI-MRXNPFEDSA-N 479.017 4.387 0 40 JIAB CCC1(CC)C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccccc2O1 223586257 WJHNMLMKITUFSJ-NRFANRHFSA-N 472.607 4.292 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 223806997 DBSOQBLMJMREIE-HSZRJFAPSA-N 477.001 4.460 0 40 JIAB Cc1ccccc1N(CCCC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 224290996 ZOSJJGLNXUIYGA-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB COc1cc(C)c(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1C(C)C 224426623 AXTYJFPLGYSKRR-UHFFFAOYSA-N 474.623 4.110 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccccc1Oc1ccccc1 224437141 YUMXTVDKLMJWFL-UHFFFAOYSA-N 480.571 4.402 0 40 JIAB COc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 224456397 DOKHBFAHHMKFIP-QJOMJCCJSA-N 450.560 4.285 0 40 JIAB O=C(NCCSC1CCCC1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224728262 BEMPPNNOGQXBGS-UHFFFAOYSA-N 479.495 4.327 0 40 JIAB COc1ccc(C)cc1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224764720 OFWGPDXBOQVRBX-UHFFFAOYSA-N 467.591 4.174 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)S(C)(=O)=O)c1 224776964 ZNRSHEUAGFHMRH-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)Cc1ccccc1Cl 224818777 ZPEGQQZTEFCCDE-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 224899646 CVPFZVRGCVSQRB-RUZDIDTESA-N 470.610 4.442 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224958020 GCRRVFXQYVFFMF-SANMLTNESA-N 478.564 4.378 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 224967203 DFVVUDLMDUVWND-HSZRJFAPSA-N 454.611 4.259 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 225487259 DGYCJIYLLIQFFL-HSZRJFAPSA-N 462.587 4.139 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225797323 YOAAAJKFMIJGKD-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)C1 225806782 JDSUTDQVKIIQSB-KRWDZBQOSA-N 494.082 4.165 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3ccc(C)c(C)c3)CC2)cc1Cl 226080259 KEUFOWFXQADNKX-UHFFFAOYSA-N 450.988 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)cc1 226088480 OEFFRTHHFAEJSI-IBGZPJMESA-N 455.605 4.466 0 40 JIAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)CCCn4ccnc4)CC3)C[C@@H]1C(C)(C)O2 257204730 AWBCBNHQSYJVLP-XUZZJYLKSA-N 453.583 4.230 0 40 JIAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H](c3cncc(-c4nc(C)c[nH]4)n3)C2)ccn1 257218010 DBMXRTBJQAFBAY-OAQYLSRUSA-N 468.561 4.189 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC(Cc2cccc3cccnc23)CC1 257329360 XJPLPYYVRILGFT-UHFFFAOYSA-N 459.590 4.041 0 40 JIAB Cc1ccc(CN(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)cc1 260759578 BVPHHVHNTGRZKS-AREMUKBSSA-N 450.604 4.279 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 260953251 ZPBBFQGTVJOEPG-QGZVFWFLSA-N 467.031 4.296 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408600892 DCWAMKDSNQHVDQ-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408612780 YRIFBAJVNKKMAJ-UHFFFAOYSA-N 453.713 4.060 0 40 JIAB CCCCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)N=C3N=CNN32)cc1 408627409 MDTUIXFHQRPDGQ-HSZRJFAPSA-N 463.538 4.055 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)Nc1ccc(Br)c(Cl)c1 408644039 CQBQBBVFDRLOSB-UHFFFAOYSA-N 479.636 4.399 0 40 JIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408651305 CCNDCVQKKOGYJI-HNNXBMFYSA-N 460.873 4.099 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccccc4OC)CC3=O)cc2)cc1 408671059 SINFHQSUBAJJNT-SFHVURJKSA-N 490.512 4.031 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 408705633 KGNVAVGJDMEPNG-UHFFFAOYSA-N 497.082 4.432 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 409027356 AYIFZWFZTKVMQL-UHFFFAOYSA-N 476.664 4.381 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409068084 KDKDNWZUVLIYFN-VNILXRMASA-O 457.312 4.149 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1Br 409263910 JKVAFUMAEXTFCB-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CC(C)n1nccc1[C@@H]1CN(C(=O)C2(F)CCC2)C[C@]12CCCN(Cc1ccccc1)C2=O 585106469 QAMCKSVCXVMFKY-SQJMNOBHSA-N 452.574 4.091 0 40 JIAB CN(Cc1cccc(OCCN2CCCCC2)c1)C[C@@H](O)Cn1c(C(F)(F)F)nc2ccccc21 585272110 JAFVYQLEGHKHJO-OAQYLSRUSA-N 490.570 4.413 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1OCCCn1cccn1 585274584 LGJUZDDIZXFTBA-HHHXNRCGSA-N 483.584 4.296 0 40 JIAB CCCc1nc2ccccc2n1CC(=O)N1CCO[C@@H](c2cccc(Nc3ncc(C)s3)n2)C1 643550377 DHWLFLBQUMCHIS-OAQYLSRUSA-N 476.606 4.492 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 1848353270 GHOWITZRFBUIHI-IBGZPJMESA-N 462.937 4.035 0 40 JIAB O=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccco1 855859 GQHFQJUWILOHHY-GFCCVEGCSA-N 471.591 4.455 0 40 JIAB COc1cc(-c2nnc(-c3ccc(S(=O)(=O)c4ccccc4)cc3)o2)cc(OC)c1OC 1090434 ZJTHFQYLPMJZBQ-UHFFFAOYSA-N 452.488 4.262 0 40 JIAB O=S(=O)(O)c1ccc2c(c1)[C@H](C(Cl)(Cl)Cl)O[C@H](C(Cl)(Cl)Cl)O2 1733746 AUXCYPIZBNUNMY-HTQZYQBOSA-N 450.938 4.450 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(=O)OC)=NN2c2ccccc2OC)S1 2204447 DMXIPJHZTWEOQI-QHCPKHFHSA-N 485.587 4.394 0 40 JIAB CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4 2271934 DUEOVBBOTRKTCI-UHFFFAOYSA-N 454.577 4.019 0 40 JIAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12 2691537 KLJGUFOQVWXQSQ-UHFFFAOYSA-N 473.558 4.348 0 40 JIAB O=C(CN1C(=O)NC2(CCCCCC2)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3297403 WEKWLELBGXNQPI-UHFFFAOYSA-N 451.367 4.308 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 6193249 KBXIHTZZRQURHM-UHFFFAOYSA-N 472.680 4.207 0 40 JIAB CS(=O)(=O)NCCc1ccc(C(=O)N[C@H](CCCc2ccccc2)c2ccccc2)cc1 8736053 VSWDNXOMJHTCPK-RUZDIDTESA-N 450.604 4.272 0 40 JIAB CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8743048 UTDURWLZPZIGBP-GIWBLDEGSA-N 494.592 4.056 0 40 JIAB biogenic COCCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2sc(C)c(C)c2c1=O 8766813 FQXAQEJJTGJENZ-GOSISDBHSA-N 457.621 4.007 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)sc2c1CCCC2 8845442 ORWSGHNFOQBOAL-UHFFFAOYSA-N 468.579 4.050 0 40 JIAB CCCCCCn1nc(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2c1=O 9119467 DPMMTFHIUVCWJN-QHCPKHFHSA-N 461.562 4.327 0 40 JIAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@@H]1C 9205490 VZXWLBJWOQBOSB-BBWFWOEESA-N 453.587 4.487 0 40 JIAB CC(=O)c1cccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)c1 9246797 XVSGLAFJILNTGZ-SRZZPIQSSA-N 464.319 4.456 0 40 JIAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9292570 LEMAYWVEQACVEQ-CYBMUJFWSA-N 488.350 4.179 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 9304882 IZAPMZMFTSNYGS-UHFFFAOYSA-N 478.359 4.224 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1 9335861 JCXVGXJKAOUUHC-ICSRJNTNSA-N 454.592 4.099 0 40 JIAB Cc1c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)sc2ccccc12 9376027 FGMPPZGWTZNVTN-UHFFFAOYSA-N 464.978 4.371 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1 9378075 ZVLBLZVZCSMUDD-HXUWFJFHSA-N 474.586 4.497 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)c2C(N)=O)C1 9448744 VLXZZBBPVJSKLR-GFCCVEGCSA-N 485.610 4.435 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9544585 IBGDOJZZLLIFKG-UHFFFAOYSA-N 486.977 4.063 0 40 JIAB O=C(CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1)N1CCc2ccccc21 9634612 FAEMLWNIRIPJHH-UHFFFAOYSA-N 496.386 4.482 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnc(C4CC4)n3C3CC3)n2)c1 9638355 JCBGHNLSBUNRBE-UHFFFAOYSA-N 457.581 4.362 0 40 JIAB CCCn1c(CCC(=O)NCCC2=CCCCC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9671531 SMWNFLFAMCMWRD-UHFFFAOYSA-N 472.655 4.170 0 40 JIAB COCCCNC(=O)CSc1[nH]c(-c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(F)cc1 9674165 RYCGXEJMRUMHNK-UHFFFAOYSA-N 489.569 4.153 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1 9707591 IOUIKNITPKCOKV-UHFFFAOYSA-N 472.592 4.276 0 40 JIAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21)Nc1ccc2c(c1)OCCO2 9856113 QZZSHRQFLNOYMI-UHFFFAOYSA-N 474.900 4.296 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1OC 10353066 OQFVVMLJYOGSGM-JOCHJYFZSA-N 464.547 4.349 0 40 JIAB COc1ccc(CCNC(=O)Cn2cc(-c3nnc(-c4ccco4)o3)c3ccccc32)cc1OC 11695969 COUJYWHHXHTURR-UHFFFAOYSA-N 472.501 4.327 0 40 JIAB CCCC[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1cc(C)on1 11809190 AXZIKGZMFWIRTC-APWZRJJASA-N 456.568 4.162 0 40 JIAB CC(C)Cc1nc2oc3c(=O)n(CC(=O)Nc4ccccc4)cnc3c2c2c1COC(C)(C)C2 12324548 AWLUKCGZRYDWKG-UHFFFAOYSA-N 460.534 4.226 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12478829 RDJHZJQNYOSSJK-NRFANRHFSA-N 496.568 4.131 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1 12637719 XBGJILMCKQHTLC-SANMLTNESA-N 488.540 4.316 0 40 JIAB CCCCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 12695926 FXYXBZAUHXICRW-JOCHJYFZSA-N 486.663 4.330 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1 12701766 JAJWAXSGMXNGGO-HSZRJFAPSA-N 494.665 4.212 0 40 JIAB Cc1ccc(NC(=O)CN2CCN(C(=O)c3oc4ccc(Br)cc4c3C)CC2)cc1 12761984 XMCWINFYLMGMAG-UHFFFAOYSA-N 470.367 4.209 0 40 JIAB COc1cc(CNC(=O)N2CCN(Cc3ccc(Br)s3)CC2)ccc1OC(F)F 13007126 OPBBVQVJDQLQGQ-UHFFFAOYSA-N 490.370 4.148 0 40 JIAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c1 13009981 JHPIAHCKOCHHIT-UHFFFAOYSA-N 480.550 4.004 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1 13028077 RONONTOFXYMPNQ-UHFFFAOYSA-N 467.576 4.044 0 40 JIAB C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)N[C@@H]1CCCc2ccccc21 13072970 DVJALWFQXMQHCS-KBXCAEBGSA-N 470.978 4.410 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccc(F)cc2)cc1 13501780 ZVIBKPACNYYAMI-QHCPKHFHSA-N 498.580 4.309 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506834 SJVRIWYWQOIEOZ-SANMLTNESA-N 473.573 4.460 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1c(F)cccc1F 13567057 OBBXMHDXJKCSPF-UHFFFAOYSA-N 472.513 4.432 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCCc3ccccc3)c2)cc1Cl 13581871 RYFODVGGJUUNJM-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccc(SC)cc4OC)s3)CC2=O)cc1 13944403 QVHFKBKPKQRTMM-CYBMUJFWSA-N 470.576 4.050 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O 14201596 YGQLZRJUJBMSMH-IOAHRDFVSA-N 452.580 4.006 0 40 JIAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccccc3Oc3ccccc3)cc2)C1=O 15858203 WRGRDNYFVLMVRY-UHFFFAOYSA-N 450.516 4.434 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@@H]2C=Cc3ccccc3N21 15987219 VWWWDFPKMRRLIM-QUMGSSFMSA-N 497.982 4.407 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1 19820210 MYVXJURWXDCFEC-RPWUZVMVSA-N 455.514 4.360 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 20462632 GWRNWPPWMWZJLX-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccco3)cc2)CC1 21580036 JKRIGOOFZLRVDE-UHFFFAOYSA-N 498.992 4.031 0 40 JIAB CCCCn1nc(C)c2c(C(=O)Nc3c(C)nn(Cc4c(C)nn(C)c4C)c3C)cc(C)nc21 22571010 BYQIKXUFZJITIW-UHFFFAOYSA-N 462.602 4.313 0 40 JIAB Cc1cc(=O)n2nc(CN3CCN(Cc4ccc(-c5ccccc5Cl)s4)CC3)sc2n1 22933618 NFJAEDAVKCPSLP-UHFFFAOYSA-N 472.039 4.159 0 40 JIAB COc1ccc2nc(N(CCN3CCOCC3)C(=O)CSc3ccc(C)cc3)sc2c1 22998454 FKWASDYNUQJVKP-UHFFFAOYSA-N 457.621 4.071 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3ccc4[nH]c5c(c4c3)C[C@H](C)CC5)CC2)c(OC)c1OC 24013490 NCQGQPNZOZUXHF-GOSISDBHSA-N 477.605 4.277 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1Sc1ccccc1)n(C)c(=O)n2C 28049152 HACQVXJQDOMHSO-UHFFFAOYSA-N 490.006 4.491 0 40 JIAB COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32639766 XDKDQOFRRNXWPF-MSOLQXFVSA-N 457.404 4.277 0 40 JIAB COc1ccc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)c(OC)c1 33262462 CSBMUKWQIGEQBT-UHFFFAOYSA-N 450.476 4.232 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1I 33698919 QUYHLZWAJYEEBE-UHFFFAOYSA-N 484.359 4.027 0 40 JIAB FC(F)(F)c1cc(-c2cc(C(F)(F)F)nc(Br)n2)nc(Br)n1 34631228 JWMRTXVKTPZAMX-UHFFFAOYSA-N 451.950 4.496 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1OC 35078377 RENGBYLWJUVWRC-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3nnc(C(C)C)s3)n2)cc1 35476134 ARSOBPLDYPPWGF-UHFFFAOYSA-N 451.508 4.405 0 40 JIAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(OC)c(OC)c3)no2)c1 38487239 KTCLAIZDCYGWKG-UHFFFAOYSA-N 487.559 4.316 0 40 JIAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(Cl)cc5)no4)ccc3c2=O)cc1 38655332 KGTUMIGKTYKTLK-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 40390592 JIJAAKVWXCRDBB-OLZOCXBDSA-N 497.905 4.276 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400319 GAKKUACZHYVHQZ-OAHLLOKOSA-N 471.439 4.214 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2oc(C)cc2n1 41089688 ZNCACTJIZYFUIS-UHFFFAOYSA-N 464.503 4.319 0 40 JIAB O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(Cn2ccc(=O)c3cccc(OC(F)(F)F)c32)C1 62640143 HMVVLSRZNVOKOA-AWEZNQCLSA-N 480.874 4.257 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985986 UCEGUEULIGCQSI-DEOSSOPVSA-N 466.559 4.297 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(C)c3)C2)c1 79112592 XKHNBTKRAPYLQG-XMMPIXPASA-N 483.615 4.297 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCC[C@@H](N(C)C)C3)c2)c1 95408060 UBVXGHWHQGQKGF-FUHWJXTLSA-N 450.004 4.052 0 40 JIAB O=C1[C@@H]2C[C@@H](CN2C2CCOCC2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111961 NXGONNSJSRDFSK-FPOVZHCZSA-N 462.468 4.133 0 40 JIAB biogenic,in-vitro O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716544 VDMZPNQYBAHEBA-IBGZPJMESA-N 461.949 4.304 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4CCCc5ccccc54)cc3)CC2)cc1 216285720 HPXZCQNHSLZWNG-UHFFFAOYSA-N 489.641 4.095 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccccc2)cc1 222993010 JVSSXKLVQRSOHL-NRFANRHFSA-N 460.574 4.370 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)c(Cl)c1 223505770 AEEIRYZBFWSKLZ-UHFFFAOYSA-N 475.354 4.056 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 223518276 PGTCFSUWCIXNQI-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2cccc(C)c2)cc1 224060082 AAWDXWGBIGTCLU-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224622372 RSBHTTXJPKQZRI-LJQANCHMSA-N 481.818 4.467 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 224693430 XCPGSLNBANHSTP-SFHVURJKSA-N 461.400 4.388 0 40 JIAB COc1ccc(OCCNC(=O)CCCN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1 224903020 NMGDTQRVHZMJTA-UHFFFAOYSA-N 482.602 4.104 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225558532 LPTFCKYYADFJNH-SFHVURJKSA-N 458.502 4.056 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2Cc2ccnc(N3CCCCC3)n2)n1 257208344 BLTUUYHCTGKEFW-QHCPKHFHSA-N 461.589 4.466 0 40 JIAB COc1ccccc1CC(=O)N1CCC2(CC1)C[C@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 257317767 VLBCCRMNIZYKFI-DEOSSOPVSA-N 466.597 4.485 0 40 JIAB O=C(COc1ccccc1)N1CCC([C@@H]2CCCCN2C(=O)CCn2cnc3ccccc32)CC1 257337844 YUQUOMUVSATYCV-VWLOTQADSA-N 474.605 4.125 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 260741082 FOCYXFTZLHACOC-KBMIEXCESA-N 464.587 4.391 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408553974 ANQGSPBZZFPYEL-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1 408578231 KIPINMBRGGJZQA-QGZVFWFLSA-N 498.004 4.397 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1 408582506 CULDFRRKHHNPKW-PXDATVDWSA-N 450.604 4.022 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC(C)(C)C)c1cccc(C(F)(F)F)c1 408593197 PMXANEROTKEJRN-UHFFFAOYSA-N 458.502 4.132 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408643010 QNALVZBAKIBXSG-ICSRJNTNSA-N 468.509 4.311 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 408650084 AMYYODKVZATMNM-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]12 408652036 NZGAIIWTXOIBSJ-CFCCAZDESA-N 471.340 4.431 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408661932 WLRLIADWHKAKSJ-ZFWWWQNUSA-N 479.758 4.194 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C 408703874 UVTRHLVCJQBTPN-UHFFFAOYSA-N 471.623 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)NC1CCCCC1 408704260 ZEGSGIMLPWSNOT-UHFFFAOYSA-N 483.634 4.484 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 408923903 HYQYELSCPWDJEF-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC[C@@H](Cc2ccc3ncccc3c2)C1 585261978 BBRRPDSFWYMCBM-QFIPXVFZSA-N 457.574 4.331 0 40 JIAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 2061000376 SIBYGGBNBRCVQI-SAFJDHAKSA-N 490.725 4.055 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@H]2CCCO2)cc1 880069 NOFFJCRCFMAXCZ-JOCHJYFZSA-N 467.591 4.313 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 901697 PMBATAMECPSLIU-MHZLTWQESA-N 499.571 4.369 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2CC)c1 906814 CHLXNOBGRHBGIU-UHFFFAOYSA-N 473.986 4.471 0 40 JIAB Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(Cl)cc2)ccc1-n1cnnn1 934159 KKEOVTXEWFTQPV-UHFFFAOYSA-N 453.955 4.015 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 983446 WGKABRTUWRXMIS-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)cc1OC 2097953 ZSVWIIKYVPGYAZ-LVXARBLLSA-N 487.581 4.132 0 40 JIAB biogenic O=c1c([C@H]2NCCc3c2[nH]c2ccccc32)c(O)[nH]c(=S)n1-c1ccc(Br)cc1 2107400 MKZZRQXNVHYRSF-GOSISDBHSA-N 469.364 4.080 0 40 JIAB biogenic CSCC[C@H](c1nc2c3c4c(sc3ncn2n1)CCCC4)N1C(=O)c2ccccc2C1=O 2363774 PTQUSVUZSKUCLM-MRXNPFEDSA-N 463.588 4.308 0 40 JIAB NC(=O)c1c(NC(=O)COC(=O)CCCSc2ccc(Cl)cc2)sc2c1CCC2 2652622 APLFHVHKXWZUCS-UHFFFAOYSA-N 452.985 4.043 0 40 JIAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 2720633 CXXVTPCSEKLXHV-UHFFFAOYSA-N 484.537 4.369 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1cccc(Cl)c1 2974394 NALVQAMAJDJKMA-UHFFFAOYSA-N 459.955 4.318 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 3352970 ODZRBYUBWYTFLR-QFIPXVFZSA-N 485.993 4.090 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2C)c(C)n1Cc1ccc2c(c1)OCO2 3364462 RGUQLLJVPXHKSV-UHFFFAOYSA-N 452.458 4.004 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N[C@H]2CCCc3ccccc32)c1 3402593 XZSTVGLDHJALJO-NRFANRHFSA-N 450.516 4.024 0 40 JIAB Nc1nc(CSc2nnc(N3CCCCC3)n2-c2ccccc2)nc(Nc2ccccc2)n1 8710488 ZOJOZOKNDVWILK-UHFFFAOYSA-N 459.583 4.061 0 40 JIAB Cc1c(C)c2c(OCC(=O)Nc3ccc(Cn4cncn4)cc3)cc3c(c2oc1=O)CCC(C)(C)O3 8765281 OJLLZIQHLCZNRS-UHFFFAOYSA-N 488.544 4.171 0 40 JIAB biogenic Cc1cc(S(=O)(=O)[C@H](CNC(=O)COc2ccc(F)cc2)c2cccs2)ccc1F 8768821 UBVLGPBTXZXSPU-HXUWFJFHSA-N 451.516 4.045 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1ccccc1Cl)[C@@H]1CCS(=O)(=O)C1 8773081 PBDFMENYTNJGDQ-CKEIUWERSA-N 450.815 4.447 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1F)c1cccc(Cl)c1 8810254 VEZOATSNOOKOED-UHFFFAOYSA-N 462.886 4.303 0 40 JIAB CC(C)(C)OC(=O)N1CCc2cccc(/C=C\C(=O)N3CCN(c4ccc(F)cc4)CC3)c21 8857414 MPWHBRHTNWQVCC-GHXNOFRVSA-N 451.542 4.485 0 40 JIAB CC(C)=CCOc1ccc2c(C)c(CC(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c(=O)oc2c1C 8877697 OLZQIITXGLOYDE-RTWAWAEBSA-N 488.584 4.105 0 40 JIAB biogenic Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 8968173 GIWRYKWASRCWIE-LJQANCHMSA-N 467.609 4.306 0 40 JIAB COCCCN1C(=O)NC(=O)/C(=C2\C[C@H](c3ccc(Cl)cc3)Sc3ccccc3N2)C1=O 9129898 RFXYYUHOPXJTSU-QGBVPWCLSA-N 471.966 4.358 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)c(OC)c1 9365263 FBFXMBQEZZQSTP-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB O=C(c1ccccc1Cl)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 9376758 AURBXSWPQXXVIF-UHFFFAOYSA-N 471.948 4.186 0 40 JIAB CCN(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)o1)C1CCCCC1 9395194 QBDAKCFLDDFWDV-UHFFFAOYSA-N 480.656 4.040 0 40 JIAB CC(C)N(CCn1c(SCC(=O)Nc2cccnc2Cl)nc2ccccc2c1=O)C(C)C 9506776 YIVDFZHVVNABPB-UHFFFAOYSA-N 474.030 4.295 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2ccc(NC(C)=O)cc2)c(C(=O)OCC)c1C 9661761 RYRVMUBRTKKSOH-UHFFFAOYSA-N 464.565 4.099 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCC3)NCc1ccco1 9662044 DAHRMWCVIMFIHL-UHFFFAOYSA-N 465.600 4.191 0 40 JIAB CCCn1c(CSc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9672235 AVKOIWQLRKZHLR-UHFFFAOYSA-N 488.660 4.369 0 40 JIAB COc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)ccc1OCC(=O)Nc1ccc(F)cc1 9884125 FTGPAPIUGVHYGA-UHFFFAOYSA-N 477.448 4.259 0 40 JIAB CC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 9949958 KGOBEOYXTBVVDM-UHFFFAOYSA-N 452.532 4.270 0 40 JIAB CCCn1c(=O)n(CCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)c2ccccc21 10661528 GQTSEFCGUILPTQ-UHFFFAOYSA-N 491.617 4.202 0 40 JIAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1 10747673 XRZVFAQRLOOEEN-SFHVURJKSA-N 489.903 4.177 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)cc1 11516021 OQSRULYFOYIDGH-UHFFFAOYSA-N 466.968 4.462 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1cccc(C(F)(F)F)c1 11758535 MIVKDRJLPXPALV-UHFFFAOYSA-N 462.432 4.158 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2cc(Br)ccc2Br)c1 12042981 WMCRRAYBBBTUQX-UHFFFAOYSA-N 451.136 4.030 0 40 JIAB CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 12390512 QSKDILKWLSRNSK-QHCPKHFHSA-N 465.550 4.425 0 40 JIAB CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)ccc21 12552391 GNSCTOAROMKNNI-UHFFFAOYSA-N 458.486 4.199 0 40 JIAB CNC(=O)c1ccc(CN(C)Cn2nc([C@@H](C)N3CCCCC3)n(-c3ccccc3)c2=S)cc1 12554211 XKAUYSRDJSFUNU-HXUWFJFHSA-N 478.666 4.399 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1)S(C)(=O)=O 12730077 CZGSRMYJZURXKA-UHFFFAOYSA-N 451.520 4.110 0 40 JIAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NCCc1cccc(Cl)c1 12790756 DUUCMONQSKONRQ-UHFFFAOYSA-N 451.777 4.339 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1 12812280 XBKZPZGBYINWRH-UHFFFAOYSA-N 481.618 4.031 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1C 12851354 GQRNLYOIRQWYQC-UHFFFAOYSA-N 454.548 4.229 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccccc2)cs1)CC(=O)Nc1ccccc1Br 12995386 GGJPFDDQVFTQJB-UHFFFAOYSA-N 459.369 4.082 0 40 JIAB Cc1cc(C(=O)COC(=O)C[C@@](O)(c2ccccc2)C(F)(F)F)c(C)n1CC(F)(F)F 12995476 NRFUTBNLZCEDPC-GOSISDBHSA-N 451.363 4.233 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)C1=O 13056626 BJFUEMZKRPKHKJ-AREMUKBSSA-N 474.586 4.485 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13113261 OFHAZCAUPAEFQG-UHFFFAOYSA-N 479.606 4.098 0 40 JIAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)NCCc1ccccc1 13581897 VSKTXISNCQQATJ-UHFFFAOYSA-N 492.641 4.311 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 15638706 APUWGENWDSWGPE-SFHVURJKSA-N 452.942 4.054 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3ccc(C)cc3n2)sc2c1CCCCC2 16689527 KDDVWXODUVMHEC-AWEZNQCLSA-N 486.619 4.024 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053461 AKGSSYOYOIAMIZ-SFHVURJKSA-N 483.532 4.038 0 40 JIAB CCn1c(S[C@H](C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)nnc1N1CCOCC1 17877413 MOXJOZHTGLKQCQ-FQEVSTJZSA-N 488.013 4.269 0 40 JIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 18107906 SDZMDFUTLWULEU-FMIVXFBMSA-N 452.498 4.210 0 40 JIAB CCOc1ccc(-n2c(S[C@H](C)C(=O)Nc3c(C)nn(C)c3C)nnc2-c2ccncc2)cc1 18362323 HWERJZZRCCYVTQ-QGZVFWFLSA-N 477.594 4.198 0 40 JIAB CCCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)cccc12 19204338 IQWHSEOYUDRBCP-XMMPIXPASA-N 497.617 4.418 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2ncnc3c2sc2nc4c(cc23)CN(C)CC4)cc1 19889401 FCSUKPVYEWKIMP-UHFFFAOYSA-N 463.588 4.161 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cccc(NC(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936250 XWJMHFKMYMWHDF-DEOSSOPVSA-N 481.574 4.044 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1C 20009148 BORCRNZDVMSBHS-HSZRJFAPSA-N 458.624 4.122 0 40 JIAB C[C@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 20038785 WPKNXPDWRKHDBL-HDICACEKSA-N 464.031 4.239 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 20110260 XCMWWQTVHIAMRI-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB C[C@@H]1CCCCN1c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20393561 UEOMATQPRRNTDS-OAHLLOKOSA-N 453.612 4.306 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3ccccc3)n2C[C@@H]2CCCO2)cc1 23175346 ZQVXLFCCXJMDCH-AVRDEDQJSA-N 466.607 4.444 0 40 JIAB COCCCNC(=O)c1c(NC(=O)CCc2nc(-c3cccs3)no2)sc2c1CCCC2 29477475 UBKWHARJBMWWGW-UHFFFAOYSA-N 474.608 4.076 0 40 JIAB O=C(c1cn(Cc2ccccc2)c2ccccc12)N1CCC(NS(=O)(=O)c2cccs2)CC1 31000585 LWXOJFSIFCXGSA-UHFFFAOYSA-N 479.627 4.334 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1 33026268 QEDABFNZRPIXHB-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 33404757 GQVOKCQPBVLONS-SFHVURJKSA-N 472.640 4.229 0 40 JIAB O=C(O)c1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)c3ccccc32)c1 34700834 VSVMWFUDHKXZQM-LPYMAVHISA-N 489.553 4.047 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 34930192 LKNMCKLRPSJTEM-AREMUKBSSA-N 470.594 4.482 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N(Cc1ccccc1)c1nc2c(s1)CCCC2 35399880 ORLCMZZMRUKDKP-UHFFFAOYSA-N 462.619 4.083 0 40 JIAB COc1ccc(C(=O)Nc2cc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)nn2C)c(OC)c1 35683134 JDFZEJFGSZCHFV-UHFFFAOYSA-N 480.546 4.497 0 40 JIAB COc1ccc(CNC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)c(OC)c1OC 39741408 LHPSUCKXQBNVRS-UHFFFAOYSA-N 450.938 4.033 0 40 JIAB C[C@@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 40159076 QEPNIDZWECFLMS-OPAMFIHVSA-N 497.979 4.191 0 40 JIAB CCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40396738 YITJTSMVDPOLBW-UHFFFAOYSA-N 458.493 4.478 0 40 JIAB O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400261 WLGDPXFJYODDRF-CQSZACIVSA-N 477.830 4.250 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccc(C)cc2)cc1 44839594 IAERJMWVGQOUPE-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCCC(C)C)C4)nc23)c1 49421329 RFGRGAORHWZLCG-KRWDZBQOSA-N 454.596 4.039 0 40 JIAB O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)NCCc1c[nH]c2ccccc12 56903180 KNFKEIIWGZPXTE-UHFFFAOYSA-N 463.588 4.397 0 40 JIAB CC(C)OCCCNC(=O)C1CCN(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1 58313300 LXNPZXPRDWYALY-UHFFFAOYSA-N 464.821 4.229 0 40 JIAB CCCCCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1 60276656 GKKUTGCIIMTDTO-GOSISDBHSA-N 450.505 4.440 0 40 JIAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 71768948 QGNAQIAFTHAJTJ-UHFFFAOYSA-N 470.367 4.388 0 40 JIAB COc1cc2cc(CNc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)c(=O)[nH]c2cc1OC 72336299 NRLKNUNFVMBXBU-UHFFFAOYSA-N 484.600 4.480 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(C)cc1 89639166 JBBSFQFDPCKCIO-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)c4ccc5c(c4)OCCO5)n12)CCCC3 100362226 QGRQBBIESBHOHM-UHFFFAOYSA-N 452.561 4.272 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 100799445 KQPPGDLDKQTQST-GVAUOCQISA-N 458.514 4.372 0 40 JIAB COc1ccc(N2C(=O)NC(=O)/C(=C(\NCCc3c[nH]c4ccc(F)cc34)c3ccccc3)C2=O)cc1 101380821 IBLAMBXJOGUCDM-OCOZRVBESA-N 498.514 4.142 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Br)cc4C=C[C@@H]3[C@@H]2C1=O 101480887 CIOFOCGRLNTKHU-HCXYKTFWSA-N 459.384 4.050 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c(C)c1 138626635 ZSQHSJHLSFDVSO-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3ccccc3F)C(=O)Nc3ccccc3)CC2)cc1 215732787 SMZJWIFYEBDXPA-NCELDCMTSA-N 471.532 4.399 0 40 JIAB CC[C@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(O)c(I)c3)N21 222666783 NJDIKYDMZPFVHQ-AFAVFJNCSA-N 451.333 4.371 0 40 JIAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1)[C@H](C)C(=O)NC(C)(C)C 222699317 RATGNFQFLYWZGR-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 222999508 VWXUSSUVYOHQKI-NRFANRHFSA-N 450.579 4.498 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 223301874 GWLCEHFUEJHUSO-QHCPKHFHSA-N 456.583 4.113 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223472091 CGTOTDADZIMCEF-PKTZIBPZSA-N 455.543 4.138 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)cc1 223492322 ULABTFNOXHSQQL-UHFFFAOYSA-N 496.629 4.428 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCOc1cccc2ccccc12 223511391 LZDPHGSTMWLFML-UHFFFAOYSA-N 460.555 4.230 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O 223591778 JOLYJLOGXZMUBF-HNNXBMFYSA-N 468.963 4.181 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O 223611004 SCRDBXQRDSCPBL-UHFFFAOYSA-N 495.620 4.371 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223697835 JLUSMHMOVXNTQZ-RTWAWAEBSA-N 485.407 4.170 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(=O)(=O)c2ccccc2)cc1 224012070 NDWKMRRBUVBKJI-UHFFFAOYSA-N 476.649 4.429 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 224956582 YJOAEQBDAPSEDQ-KRWDZBQOSA-N 450.004 4.432 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225023590 KLZWWMWFWFGNNR-IBGZPJMESA-N 483.030 4.479 0 40 JIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225062538 SUNKJOCAAIZYSB-MRXNPFEDSA-N 481.818 4.467 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2F)CCO1)N1CCCCC1 257257867 KRKHLAALAXLYLE-RUZDIDTESA-N 474.960 4.172 0 40 JIAB COc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccccc1)O2 257284059 PBBYXEXNSUYZIB-NDEPHWFRSA-N 459.542 4.401 0 40 JIAB Cn1ccnc1-c1cncc(C[C@H]2CCCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)C2)n1 257305421 SPYBRUIYCDTVGG-HXUWFJFHSA-N 470.552 4.097 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408581728 UCZUBXJSSQCCKY-GFCCVEGCSA-N 491.773 4.294 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 408602822 AXJHTWGALJFWMG-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 408653656 AFYWTVVLHVBBTJ-PJUBBZNESA-N 487.339 4.491 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 408663628 QCLRWRNLUKTVRN-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408671007 RNXUACBUSOMTNH-HNNXBMFYSA-N 493.343 4.095 0 40 JIAB Cc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409059083 OWVBHVBNAFCFEI-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2CC)cc1 409141369 JNBUUEKCBCWAHB-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(Cl)c3)C2=O)ccc1Cl 409155774 MXUROQWFXURDQQ-LZYBPNLTSA-N 465.314 4.455 0 40 JIAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(F)cc1 409168585 NBROHINBMRUTEF-UHFFFAOYSA-N 499.612 4.295 0 40 JIAB O=C1CCCN1CCCOc1cccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)c1 585272246 RNROJTQRWPXXOP-MHZLTWQESA-N 470.585 4.013 0 40 JIAB O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCN(C[C@H]2CCCO2)CC1 586817134 WVJPGFYUBHCWDW-WHENYANWSA-N 489.660 4.326 0 40 JIAB O=C1C[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646518 MTDWZRYAWVQFMO-VXKWHMMOSA-N 484.618 4.019 0 40 JIAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(OC(F)(F)F)cc1 718783 QXOHTIBLEOUGCL-UHFFFAOYSA-N 477.435 4.307 0 40 JIAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 878903 SBILBDBRUGDBLH-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 924450 MSCCIQWZIYJFPF-UHFFFAOYSA-N 477.521 4.376 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 926835 RFIOIHMWFHIBMG-UHFFFAOYSA-N 478.600 4.425 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1cc(C(F)(F)F)ccc1Cl 982774 YSBREWMWUSBQAP-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)c(Br)c1 1060780 XVIJLUFNOAVIOR-VUUXHMSQSA-N 474.354 4.301 0 40 JIAB O=C(CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12)Nc1cccc(F)c1 1325818 ZNZMGZBENKMHFL-UHFFFAOYSA-N 480.569 4.003 0 40 JIAB COc1ccc(NC(=O)[C@@H](C(C)C)N(Cc2ccccc2C)C(=O)Cn2nnc3ccccc32)cc1 1418958 JBRZMBRWSPLQSL-HHHXNRCGSA-N 485.588 4.440 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(OC)cc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 1440456 GVJZVOLTATVZSN-BJKOFHAPSA-N 475.497 4.194 0 40 JIAB CCc1c(C)sc(N[C@@](NC(=O)c2ccc(Cl)cc2)(C(=O)OC)C(F)(F)F)c1C(=O)OC 2050164 SKPUIXQXNLKBLH-IBGZPJMESA-N 492.903 4.332 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1C[C@@H]1CCCO1 2416986 PNIHWSKIHCQWLP-KXBFYZLASA-N 458.283 4.419 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 2646061 PMGOERULIQHDBI-FZKQIMNGSA-N 466.953 4.454 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nc2sc3c(c2c1=O)CCCC3 3279917 QFMCKGFAVGNEOY-UHFFFAOYSA-N 495.573 4.315 0 40 JIAB O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1cccc(I)c1 3291910 PGDPNXFTJLFFQB-UHFFFAOYSA-N 485.277 4.318 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O 3643200 FQJDAKGVKSASED-LJQANCHMSA-N 462.483 4.225 0 40 JIAB CCS(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1cc2cc(OC)c(OC)cc2nc1Cl 4171884 JTSYPHIAETWHFC-IBGZPJMESA-N 459.955 4.406 0 40 JIAB CNC(=N)c1ccc(NC(=N)c2ccc(C(=N)Nc3ccc(C(=N)NC)cc3)c(Cl)c2)cc1 8622396 WJTLSIAZTNBUJR-UHFFFAOYSA-N 460.973 4.304 0 40 JIAB CC(C)(C)OC(=O)CN1C(=O)[C@@H](Sc2nc(-c3ccccc3)n[nH]2)CCc2ccccc21 8672343 NOKIPECZFDXWDV-IBGZPJMESA-N 450.564 4.254 0 40 JIAB COc1ccccc1N(C[C@H](O)COc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1 8683999 UMHRLZCGIIVEPG-NRFANRHFSA-N 455.576 4.256 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2cn3ccccc3n2)cc1 8761957 QUXWZAHWGZPISV-VWLOTQADSA-N 481.556 4.117 0 40 JIAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 8852926 KFSAOTMSNXSKBW-UHFFFAOYSA-N 455.561 4.150 0 40 JIAB O=C(CCCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1ccc(F)cc1 8922204 ZELWIAFBNAXMFN-UHFFFAOYSA-N 453.422 4.173 0 40 JIAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)C1=O 8982133 XQHBRWCOYXIBNE-SFHVURJKSA-N 488.235 4.013 0 40 JIAB O=C(Oc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 9120492 DCOJGTIYVCYMSV-UHFFFAOYSA-N 451.544 4.272 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3N3CCOCC3)n2Cc2ccco2)c1 9127092 IBPZZROAIJCBRL-UHFFFAOYSA-N 489.601 4.462 0 40 JIAB Cc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1CC(=O)NCCC1=CCCCC1)n2C 9153661 HYPOSEWPHSIFJL-UHFFFAOYSA-N 484.600 4.018 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9236747 KPTFAVPMLLIWDY-ROUUACIJSA-N 474.384 4.064 0 40 JIAB CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)o2)c1 9346522 FLWXCDGDNKUANG-OAHLLOKOSA-N 472.592 4.131 0 40 JIAB O=C(CC1CCCC1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 9367764 HQASRLRORXYXMP-UHFFFAOYSA-N 478.014 4.496 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3cccc(C)c3)scc12 9381660 DTUGKSWRXHINCW-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)cc1 9409763 RKHDHNIQYDDGKX-IBGZPJMESA-N 459.951 4.438 0 40 JIAB Cc1cccc(-c2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)c1 9516804 MSOXBDAWHZISIP-QGZVFWFLSA-N 473.558 4.361 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 9583722 AQCPKPCUUVCFPD-UHFFFAOYSA-N 497.596 4.238 0 40 JIAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(N4CCOCC4)n3Cc3ccccc3)sc2c1 9593406 MIVKADVELUQFGK-UHFFFAOYSA-N 494.646 4.120 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)c2C(N)=O)C1 9714782 CMDIGRGABXRCDK-CYBMUJFWSA-N 487.578 4.164 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H]3CCCc4ccccc43)C2=O)cc1C 9782130 JLMARLMUIMBAJI-SVEHJYQDSA-N 467.569 4.293 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9836730 KIFICVAVYQPTFT-GDLZYMKVSA-N 493.567 4.118 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4ccccc4c3)c12 9873429 CNNVNVPVKGQQIE-HXUWFJFHSA-N 460.559 4.382 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 9906179 MABHXDIZOIVAEL-UHFFFAOYSA-N 464.349 4.091 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)o2)c1 9957452 SQTWAJYCJRJLPQ-UHFFFAOYSA-N 451.298 4.104 0 40 JIAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1nccnc1-c1nc2ccccc2s1 9960066 DRXDYIPYLVIRGJ-UHFFFAOYSA-N 475.555 4.059 0 40 JIAB CCn1c(COC(=O)C(c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9982678 QQKZSJCGBOSFJS-UHFFFAOYSA-N 477.586 4.182 0 40 JIAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc2)cc1 12490872 IUINJKUOTHTRQH-AREMUKBSSA-N 494.613 4.010 0 40 JIAB Cc1ccc2nc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)cc(=O)n2c1 12554404 SOPBGIKYVGNPHY-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB O=C(CCCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12692338 UAYIBRWGJRZCFI-XMHGGMMESA-N 469.632 4.154 0 40 JIAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1 12704128 WDUDRPDYGNLABH-QHCPKHFHSA-N 496.612 4.112 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCCCC(=O)c3ccccc3)nc2c1 12767767 LHKDHUSFSNQRLX-IBGZPJMESA-N 466.559 4.117 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)Nc1cc(Cl)ccc1Cl 12784421 HREFPJMLLSCGMW-CYBMUJFWSA-N 491.404 4.211 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 12793054 FWJIAKVLTVZGCM-BBRMVZONSA-N 471.442 4.104 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1C 12806616 WIJKRQXMXPRJGQ-GGXMVOPNSA-N 467.569 4.293 0 40 JIAB CC(C)c1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cs2)cc1 12822706 ZZPVKWOJHRRYRM-UHFFFAOYSA-N 473.595 4.219 0 40 JIAB CN(C(=O)c1cccc(NC(=O)Cn2nc(-c3ccccc3F)ccc2=O)c1)C1CCCCC1 12881621 LCECJTGJSZCCMI-UHFFFAOYSA-N 462.525 4.093 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN[C@H](C)c2cccc3ccccc23)c1 12884952 TXXKGYHBTYNMFC-LJQANCHMSA-N 453.608 4.468 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 12977506 ZCKADRHKAZZTFS-NRFANRHFSA-N 450.988 4.308 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccccc1F)C(=O)Cn1nnc2ccccc21 13023696 DFHNSEPHNMQGDC-RUZDIDTESA-N 488.567 4.040 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 13134436 TVJRKPPXZLSFSU-UHFFFAOYSA-N 468.604 4.178 0 40 JIAB COCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1 13497203 NZDFFOCVYKMPFZ-JOCHJYFZSA-N 460.596 4.044 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499624 XWMYOKVFLVFKLY-QHCPKHFHSA-N 452.603 4.064 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)no1 13505668 CIYRJEJYIFDGKT-VWLOTQADSA-N 496.539 4.263 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1C 13506836 SJQLQVQFVZSWGF-SANMLTNESA-N 473.573 4.460 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@@H]1c1cccc(OC)c1OC 13723574 OYHFNGWLMRUUEI-MBSDFSHPSA-N 486.565 4.058 0 40 JIAB Cc1c(C(=O)NCc2ccccc2CN2CCCC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 14070593 CAJWCFCYAYNNIC-UHFFFAOYSA-N 472.614 4.410 0 40 JIAB CC(C)OCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 14412307 KQJUHQYPDCVCNR-UHFFFAOYSA-N 492.947 4.485 0 40 JIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)C1 14528866 MMWHRLMHDSCURD-CALCHBBNSA-N 458.603 4.251 0 40 JIAB Cc1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@H]3[C@]2(C)CO)cc1 15709429 HANSWAWYTRECAL-STCUNNHWSA-N 472.626 4.110 0 40 JIAB biogenic,in-vitro Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)o2)c2cccs2)ccc1F 15781020 XWONPYHVVLXMMP-INIZCTEOSA-N 472.357 4.496 0 40 JIAB O=C(COc1ccccc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16450498 WIRSLSYCZVTLPL-UHFFFAOYSA-N 473.904 4.087 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F 16479205 NVANFKOWLSETKM-UHFFFAOYSA-N 491.382 4.460 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 16601326 HCFLBPPDPWGAKI-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3cc(C)ccc3n2)cc1 16689490 YLTORHUMGHSDHR-IBGZPJMESA-N 475.599 4.238 0 40 JIAB CS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)nn1 16975146 BQSRAILHQFHHSG-UHFFFAOYSA-N 466.744 4.215 0 40 JIAB CCCCCCn1nc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)c2ccccc2c1=O 17364465 QJCJKCGRLJNBDG-UHFFFAOYSA-N 470.577 4.407 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3cc4ccc(C)c(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1C 19973043 MTBNELULFCJAAM-SANMLTNESA-N 499.663 4.415 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 20012613 BFNMOGNBCCJJAD-OAQYLSRUSA-N 466.603 4.380 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20013749 ARWYPCBZGWXCBE-HXUWFJFHSA-N 482.602 4.081 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3OC)cc2)cc1 20020488 DUWOYQPKZFMBQJ-GOSISDBHSA-N 484.574 4.151 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 20108098 BSNBYBRYRFEFKA-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 20456636 STRWLBHAWFJJLP-UHFFFAOYSA-N 493.069 4.418 0 40 JIAB COCCOC(=O)c1sc(Nc2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)nc1C 21005945 ZNXQRMKSJONVNJ-UHFFFAOYSA-N 461.931 4.002 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(CC(F)(F)F)CC2)sc(C)c1-c1ccc(C)cc1 22800175 LRVCCKPLUXDWFS-UHFFFAOYSA-N 483.556 4.327 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854708 WEANACRNASVGKA-OAQYLSRUSA-N 451.571 4.105 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854868 BEQUQROSOYIGOO-JOCHJYFZSA-N 497.596 4.127 0 40 JIAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)CC1 23182141 JYIHYNKMUQPQIY-UUOWRZLLSA-N 489.638 4.126 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)s1 24986550 DJVZSZDNNYXYFT-MRXNPFEDSA-N 460.621 4.360 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 31903534 BZAFFZGXRMRWJF-SFTDATJTSA-N 471.557 4.314 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)cc1 32863733 IWTOPPMFLOOGGS-YLJYHZDGSA-N 492.592 4.353 0 40 JIAB Cc1nn(C)c2ncc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc12 32899800 RXNPGWAOIKOCAW-UHFFFAOYSA-N 452.868 4.199 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1 32933258 FMNVOAQLMBWQSR-LJQANCHMSA-N 489.601 4.497 0 40 JIAB COC(=O)COc1cc(-c2ccccc2)nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc12 33292685 JOSBMJGWGUPZQF-UHFFFAOYSA-N 478.526 4.263 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2CC)cc1 33459225 PBEPJGFGSBJKJR-OAHLLOKOSA-N 455.559 4.221 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)NCc1ccc(F)cc1 35399965 HMZPESVJAKZEMY-UHFFFAOYSA-N 454.505 4.163 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccc(C)cc4)c3c2=O)cc1 35400017 GTPLPUIPGJGGEY-UHFFFAOYSA-N 480.568 4.341 0 40 JIAB CCOc1ccc(CNC(=O)c2nnn(-c3ccc(F)cc3)c2-c2ccncc2)cc1OCC 38487909 PWDRUBCCCPMWRH-UHFFFAOYSA-N 461.497 4.196 0 40 JIAB COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(C)cc32)[C@@]12C(=O)Nc1ccccc12 59485831 UVQOSKVIBZJBKR-ZNXVIZGJSA-N 493.563 4.018 0 40 JIAB biogenic CCc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc(F)cc1 64817372 YOXUMALIPFSNAA-UHFFFAOYSA-N 479.581 4.402 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1 101297434 TXLOSIHBMBAQPZ-LRRHUSLNSA-N 473.957 4.428 0 40 JIAB COC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@@]1(C)Oc1c(OC)cccc12 104771106 BEJMEHSATUCJHS-GUXCAODWSA-N 452.454 4.048 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)cc1 223491356 XMZZGGRNIWQKJP-UHFFFAOYSA-N 496.629 4.428 0 40 JIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 224025777 FUYQWLKGTJOYAA-IBGZPJMESA-N 474.608 4.173 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1C 224211729 WJXNVVFOHPRJHK-GOSISDBHSA-N 499.460 4.347 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 224672911 OVHHXBGWWMZDCI-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 224761285 HQYIAQQGFCCASX-INIZCTEOSA-N 477.374 4.443 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(F)cc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225135648 IQAGPWXTYVGIPK-SANMLTNESA-N 478.564 4.378 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1C 225262967 HWIFUYWXJLWPLS-IZZNHLLZSA-N 498.612 4.338 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 225661744 GPIJYBDGLOVHRJ-IZZNHLLZSA-N 498.612 4.277 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3cccc(C)c3)no2)cc1NC(=O)C(C)C 225846204 JAKPHSFKCDVZOI-UHFFFAOYSA-N 474.608 4.182 0 40 JIAB CC[C@H](C(=O)NCCSC1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225857331 IYSLFHZOKACPOL-QGZVFWFLSA-N 453.457 4.330 0 40 JIAB COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225997295 WWNJFMRPMMGBSG-UHFFFAOYSA-N 490.073 4.410 0 40 JIAB Cc1cc2nn(-c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)nc2c(Br)c1N 226306326 NTNNVYMNLBXDCS-UHFFFAOYSA-N 476.331 4.014 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 245239227 GPLHYXPUZDDDEK-HRCADAONSA-N 453.896 4.117 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2)CCO1)N1CCCCC1 257200937 AFKCSIVXROLJBI-RUZDIDTESA-N 456.970 4.033 0 40 JIAB CCn1cc(NC(=O)CN2[C@H](c3cccc(C(F)(F)F)c3)C[C@]3(C)NC(=O)CCCC[C@H]23)c(C)n1 257268515 MMAZNIYNWHCPQF-HFMPRLQTSA-N 491.558 4.433 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)CN4CC(=O)Nc5ccccc54)C[C@H]3C[C@@H]21 257272998 NEVYPDYUKCLOPH-FBFLLHPBSA-N 496.007 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)ccc2OC)cc1C 408550066 BBVQIUDREKMGAS-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408616336 XTJCAZIXQXARGQ-KRWDZBQOSA-N 465.912 4.401 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 408635773 ASJVNNOYTAYVKT-UHFFFAOYSA-N 464.893 4.373 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408650360 AYUYSJYQWPHYJO-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB COc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(I)o2)S1 408808466 PSKHYKNAEWHECE-UHFFFAOYSA-N 461.688 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)Cc2ccccc2)c(OC)c1 408978146 YKFCDXKLCVVNAN-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cc4c(cc3Br)OCO4)N(C)C2=S)cc1 409046399 KBYQTOUDAIYEOI-PXNMLYILSA-N 461.337 4.181 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409059865 OWEYBMCDDSZAMP-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 409069261 MFHZGIVJVXTQSA-RPBOFIJWSA-O 476.000 4.202 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)Nc1ccccc1Br 409345781 JWDXCYJSWAAJHO-OVCLIPMQSA-N 467.728 4.483 0 40 JIAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC 409375920 QVJMSTLXZKJQJA-WQRHYEAKSA-N 497.411 4.295 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)cc1Cl 409379671 YHMGBAVYOQCCKG-LSCVHKIXSA-N 470.890 4.130 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409391426 OBJAISOBUUCAHH-UHFFFAOYSA-N 496.629 4.183 0 40 JIAB O=C1CCc2cc(S(=O)(=O)N[C@@H](c3ccc(Cl)cc3)c3ccsc3)c(F)cc2N1 512022407 GSBSBTKEMNNQTP-FQEVSTJZSA-N 450.944 4.493 0 40 JIAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC(=Cc2cccc(F)c2)CC1 614281479 RDXFVZUSQTVRDB-UHFFFAOYSA-N 488.489 4.205 0 40 JIAB CC[C@H]1CCc2nc(NC(=O)NCc3csc(CNC(=O)c4ccccc4)n3)sc2C1 1671161411 YXUHDNQNKJGDKG-AWEZNQCLSA-N 455.609 4.366 0 40 JIAB CCCn1ncc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c1C 2037980711 FYCKIQGZMUWBFD-JYFHCDHNSA-N 468.642 4.144 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1 676962 ASMNIMHIKFSILY-UHFFFAOYSA-N 457.552 4.168 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCc3ccccc3)CC(=O)N21 2109046 SPIGCRCQBZQDOP-ABYGYWHVSA-N 479.580 4.494 0 40 JIAB biogenic CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O 2131092 KEHLBVJGSLAFMD-FQEVSTJZSA-N 465.527 4.298 0 40 JIAB biogenic COc1ccc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC 3346208 IYQMICLRWVIDGD-UHFFFAOYSA-N 470.570 4.385 0 40 JIAB CCCCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCCCC)ccc3o2)cc1 4326921 IKSJWIBLHRKRQE-UHFFFAOYSA-N 451.571 4.151 0 40 JIAB aggregator COc1ccccc1N(C[C@@H](O)COc1c(C)cc(C)cc1C)S(=O)(=O)c1ccccc1 8683998 UMHRLZCGIIVEPG-OAQYLSRUSA-N 455.576 4.256 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cc(O)ccc2Br)N3)C1 8920781 KRDLOBBRKWHICZ-HNNXBMFYSA-N 452.330 4.160 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2cccc(C)c2C)c1 8995190 HVKGWLJSXUYVBP-UHFFFAOYSA-N 472.589 4.118 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 9128105 XTAGFWDRUPSUQZ-UHFFFAOYSA-N 488.588 4.025 0 40 JIAB O=C(Nc1nnc(Cc2ccccc2)s1)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 9199127 CUAQFEHMGGDCTJ-KRWDZBQOSA-N 479.993 4.293 0 40 JIAB CNC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCN(C(=O)OC)C2 9325400 OHCUHPQMHFMWSG-UHFFFAOYSA-N 463.559 4.003 0 40 JIAB Cn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 9328995 KHZTXOQKVBZDFZ-UHFFFAOYSA-N 487.010 4.380 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2)cc1 9338418 LKWFGLHMCZTPBW-UHFFFAOYSA-N 483.634 4.051 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9344713 QMNIPWZVSUOCIE-FQEVSTJZSA-N 494.451 4.341 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)nnc1-c1ccco1 9365054 KWGLTPIAZTUNRP-UHFFFAOYSA-N 451.483 4.197 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1 9368327 MADZBHHTJTXMKS-UHFFFAOYSA-N 452.920 4.322 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2c(C)nc3ccccc3c2=O)cc1OC 9376861 UWSABBQPFWVAML-OAQYLSRUSA-N 488.569 4.162 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)CCn3nc(-c4cccs4)oc3=O)ccc2C)c1 9378538 XKHDDLOBQMBOLP-UHFFFAOYSA-N 498.586 4.011 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)Cc3cccc(C)c3)scc12 9381529 FHUYKOSJAIVNFH-UHFFFAOYSA-N 465.506 4.253 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Br)c2)N1C[C@H]1CCCO1 9408900 YVKFBPXSAREMDD-VFNWGFHPSA-N 454.324 4.269 0 40 JIAB COCCCn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(C(C)C)cc3)nnc12 9431360 KTTHMJZRKWZGQU-UHFFFAOYSA-N 467.595 4.227 0 40 JIAB Cc1nc(-c2cccc(N[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cs1 9469006 UHXVNNNGKNLIEY-MRXNPFEDSA-N 470.620 4.342 0 40 JIAB CCCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1cccc(C)c1 9498697 SDVJBLHCXPTECE-UHFFFAOYSA-N 451.596 4.127 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C2CCCCC2)cc1 9595434 ROIGWLYTORYOSV-UHFFFAOYSA-N 457.596 4.342 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3nnn(-c4cc(Cl)ccc4OC)c3C)ns2)cc1 9638616 CFJBVSOVGSTNPN-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 9642679 GVWYBHOSDFTLQJ-UHFFFAOYSA-N 451.520 4.371 0 40 JIAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(F)c(Cl)c1 9663499 QXBMCORUFSCLKZ-UHFFFAOYSA-N 489.352 4.103 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@H](C)c3ccc(S(C)(=O)=O)cc3)cc12 9683329 IXSABPVROQSLJK-AWEZNQCLSA-N 471.579 4.488 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCC[C@H]1c1ccccc1 9957115 OTIQAFBIISMQJP-NRFANRHFSA-N 450.963 4.244 0 40 JIAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)C(=O)Nc1ccc(C)cc1 10433710 NHQNNUIMAWCMNL-QGZVFWFLSA-N 477.995 4.074 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)C1CCCCC1 12180609 OEYWLOPYLUREAH-UHFFFAOYSA-N 452.573 4.042 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 12591802 ZSISSXLJNFTENC-UHFFFAOYSA-N 487.386 4.254 0 40 JIAB Cc1cc(I)ccc1NC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 12628475 SJPKYEKXNYFGGF-UHFFFAOYSA-N 494.354 4.158 0 40 JIAB COc1cc(C(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc(OC)c1OC 12643637 OEDZMBRKWSCVLW-UHFFFAOYSA-N 450.535 4.447 0 40 JIAB Cc1ccc(C)c(OC[C@H](O)Cn2c(CC(=O)NCc3ccc(F)cc3)nc3ccccc32)c1 12735968 KTOWOGMZTXIQCH-JOCHJYFZSA-N 461.537 4.091 0 40 JIAB CCc1cccc2c(C(=O)CSc3nc4cc(C(=O)OC)ccc4c(=O)n3CCCOC)c[nH]c12 12766217 FFDHONMHJXEVPT-UHFFFAOYSA-N 493.585 4.238 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc(N3CCCC3=O)cc2)c1 12773334 RJDSXNNWQUZYAS-UHFFFAOYSA-N 489.597 4.483 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2ccccc2)c2ccc(C)c(C)c2)cc1 12813539 GFNNWWKVOVSMDG-AREMUKBSSA-N 464.587 4.080 0 40 JIAB CC(C)CN(CC(C)C)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 12881654 UJJHLWQOQOBJNL-UHFFFAOYSA-N 494.683 4.144 0 40 JIAB COc1cccc([C@H](CNC(=O)c2csc(COc3ccc(F)cc3)n2)N2CCCC2)c1 13010458 QRWAOGHNKDECMD-QFIPXVFZSA-N 455.555 4.437 0 40 JIAB CC(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 13038163 KAJFERXMLSGMSZ-UHFFFAOYSA-N 470.422 4.062 0 40 JIAB COc1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2c[nH]c3ccccc23)cc1 13128455 MHOFBODWYOTRLK-QFIPXVFZSA-N 475.570 4.172 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc(CS(C)(=O)=O)cc3)n2)cc1Br 13128840 USLQJCNOYYDGIZ-UHFFFAOYSA-N 481.393 4.378 0 40 JIAB O=C(Cn1nnc(-c2ccccc2Br)n1)Nc1cc(C(F)(F)F)ccc1Cl 13129568 WSFYMPUDRLDNTK-UHFFFAOYSA-N 460.641 4.414 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507219 ZOTZIAZNDXGPAK-HSZRJFAPSA-N 498.942 4.030 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(Cl)cc1 13576642 ZSTBMEDZPPNSAI-DCLXLUIPSA-N 486.037 4.146 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccco1 14277193 GZEMXISZDHCJAO-UHFFFAOYSA-N 496.461 4.429 0 40 JIAB CCCc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1 15881338 KGNWVFALHXTYSK-UHFFFAOYSA-N 469.542 4.077 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O[C@@H](C(=O)N(C)C)c3ccccc3)c2)c1 17481096 CFCUDMJHPCBFMI-JOCHJYFZSA-N 486.977 4.436 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 17885658 ANRGEERIOCQUEH-ZDXQCDESSA-N 494.931 4.417 0 40 JIAB O=C(Cc1csc(-c2ccsc2)n1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948714 KLTJGFYCWMFCOT-UHFFFAOYSA-N 453.545 4.271 0 40 JIAB CCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19871501 FJWSMAAPKNETNJ-UHFFFAOYSA-N 486.641 4.457 0 40 JIAB O=C(Nc1ccccc1Br)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007829 HTAWZRWFELKXKD-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)NCc1ccccc1 20024794 QJVRUSBJQFORHZ-INIZCTEOSA-N 458.967 4.318 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 20039265 YTDUDUKDQAHXBU-UHFFFAOYSA-N 486.565 4.081 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)N4CCc5ccccc5C4)c4nc(C)ccc4c3=O)n2)cc1 21655377 SCRNYDBCCDEPHV-UHFFFAOYSA-N 491.551 4.315 0 40 JIAB O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)CC1 22699987 MMZMUCNASYXCRA-QFIPXVFZSA-N 470.516 4.342 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c(C)c1 22708501 QIHDFLGCTBWBQF-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB CCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C=C2C 22714917 LKNGQYATSUINSL-SANMLTNESA-N 478.570 4.331 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 23907810 OYFCBBGJTJDBBJ-MHZLTWQESA-N 455.514 4.065 0 40 JIAB COC(=O)CNC(=O)[C@H](C)N1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12 27528499 KRJKSHVAHRTFRC-QLXKLKPCSA-N 467.525 4.058 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC4CCCC4)cc3)CC2)cc1 29025325 JBOGOSSEVXIISB-UHFFFAOYSA-N 458.580 4.056 0 40 JIAB CC(C)c1ccccc1-n1ccnc1SCC(=O)NCc1ccccc1CN1CCOCC1 29901796 OHMCPSUMVZUGDN-UHFFFAOYSA-N 464.635 4.236 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)ccc1C 31501010 DOCFDYZKQREORR-QFIPXVFZSA-N 489.601 4.230 0 40 JIAB CCC(CC)CN(CC)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 32263062 OCEANWZFPLQIMP-NRFANRHFSA-N 472.655 4.397 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C1/CCn2c1nc1cc(C(=O)O)ccc1c2=O 35125264 ZWKZJAIJHKQLCP-RAXLEYEMSA-N 450.857 4.326 0 40 JIAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)cnc23)cc1 38487083 QASSIQWSPGJWOY-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 38754360 FXLSMCOSSBJYBB-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB Cc1n[nH]c(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1Br 40156363 YNZCXTHRLOHHHO-UHFFFAOYSA-N 475.337 4.306 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 40943870 YGPNJHUSFXMXIM-UHFFFAOYSA-N 496.770 4.316 0 40 JIAB Cc1ccc2nc(COc3ccccc3C(=O)Nc3ccc(NC(=O)[C@H](C)n4cncn4)cc3)cn2c1 48308896 HEPVKQADVYXCKQ-IBGZPJMESA-N 495.543 4.265 0 40 JIAB Cc1ccc(C)c(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)ncn3n2)c1 49004346 IFCUETOZBWJXEX-UHFFFAOYSA-N 477.322 4.036 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(O)n1 64774571 MWLVRXVPSKCQLL-UHFFFAOYSA-N 487.969 4.232 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)c1 89614349 QUORZTWVAWQKES-JOCHJYFZSA-N 477.630 4.304 0 40 JIAB COC(=O)c1nc(NC(=O)[C@H]2CC[C@H](Cn3cnc4ccccc4c3=O)CC2)sc1C(C)C 101723024 KNDSLDLCZNAXPK-IYBDPMFKSA-N 468.579 4.208 0 40 JIAB Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102767927 FVKIUMNANHZUJM-FNAHDJPLSA-N 457.509 4.328 0 40 JIAB CCOc1ccc(NC(=O)COc2c(Br)cc(C(=O)O)cc2Br)cc1 217737778 UAGHFSWLKAIHEH-UHFFFAOYSA-N 473.117 4.326 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1 222544156 VLRYXHJTQWGFRN-RUZDIDTESA-N 480.605 4.454 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(F)cccc1Cl 223082000 KKNSMQRWJINWNM-CYBMUJFWSA-N 455.755 4.338 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCC1(c2ccccc2)CCOCC1 223423656 ORGQXIOEDYIZCD-UHFFFAOYSA-N 499.032 4.400 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 223454600 ATTWJLKEPHPAES-HXUWFJFHSA-N 456.583 4.196 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cc(C)cc(C)c2)cc1 223552505 VSBLATMPOPRCEC-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224085740 DFSFDMPUGBAODY-FQEVSTJZSA-N 457.574 4.176 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224102119 MYHHEGFTFSAHQT-FQEVSTJZSA-N 473.422 4.350 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3)cc2)cc1C(=O)N1CCCCCC1 224913825 GNYOYYZEVGLPHH-UHFFFAOYSA-N 457.596 4.112 0 40 JIAB COc1cc(CN2CCN(C(=S)Nc3cccc(C)c3Cl)CC2)cc(OC)c1OC 225223218 NCMGUNBRIJNVPF-UHFFFAOYSA-N 450.004 4.189 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C 225231945 GIBRMCJDLLXNLO-GOSISDBHSA-N 461.400 4.470 0 40 JIAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225346808 LRJFHIBGWWZFOB-WOJBJXKFSA-N 453.004 4.469 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1)Nc1ccccc1 225512137 FYQUGWATHSVNOO-JWQCQUIFSA-N 469.570 4.189 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCC[C@@H]3C)n2)o1 225915595 BDRZNTHSFVGDCC-AWEZNQCLSA-N 455.613 4.185 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 226402353 DBHKTQLGYSTHKU-ZFYKMKBLSA-N 474.557 4.188 0 40 JIAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccnc(-c4cncnc4)c3)C2)n1 257214359 CLRQZWGJBIHYFO-HXUWFJFHSA-N 452.518 4.449 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1C 260741037 DIAYUFXNEWQULP-CQSZACIVSA-N 465.000 4.269 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2C)CC1 408561640 UMVRSBRGHAJMEV-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c(C)c1 408572996 BBMYEGZPXFYXOM-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1ccccc1 408588793 YWSNXFVZJZONJM-UHFFFAOYSA-N 453.520 4.097 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1 408636583 AMZCOASGLXMTSZ-NRFANRHFSA-N 451.519 4.121 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408644230 SCQCXOKCIYKONN-BNFNDTKFSA-N 474.557 4.127 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c1 408659550 KBKMYXTYVGMHGF-SFHVURJKSA-N 456.498 4.456 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408664099 YRQPCVSPGXZBDQ-ZTNFWEORSA-N 468.937 4.010 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1 408666697 OSNUBPRMSMVAIQ-UHFFFAOYSA-N 468.428 4.013 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c(C)c1 408666850 SXAZQWDZSNWKHN-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 408693172 JWIFIVOYKAMUIJ-UHFFFAOYSA-N 488.606 4.469 0 40 JIAB O=C(O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 408749279 NBJATFRBOPNEEF-UHFFFAOYSA-N 455.561 4.351 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(C)cc2)N[C@H]1c1ccc(OC)cc1OC 408990521 NOSRAIODGOINQI-QHCPKHFHSA-N 483.590 4.222 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1 409119150 QYYXUHFZCZKNJG-QGZVFWFLSA-N 485.993 4.236 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1C 409344797 HFJLODUTKBDJFU-QGZVFWFLSA-N 451.596 4.469 0 40 JIAB Cc1cccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)c1 409411037 SQLKODGWTUEEPF-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCO[C@@H](c2cccc(Nc3ncc(C)s3)n2)C1 643550359 CTUZELDTLCFPFK-QGZVFWFLSA-N 480.999 4.014 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N3CCC[C@H](O)C3)ccc21 643575119 GJEDXYNBNCILBJ-VWLOTQADSA-N 457.659 4.449 0 40 JIAB COc1ccc(-c2cccc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)c(OC)c3)c2C)cc1 643587060 RITYMHXCBVZTMX-UHFFFAOYSA-N 489.572 4.202 0 40 JIAB COc1cc(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)ccc1C 1549174911 WDBJIORYYKPKHM-AREMUKBSSA-N 475.633 4.219 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2OC)c1C 778414 DOSOIIHMAOOIIK-UHFFFAOYSA-N 468.487 4.085 0 40 JIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@H]2C(F)(F)F 866737 GINCKGZIJXUHEG-YLVFBTJISA-N 456.465 4.098 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC 949743 JKYWLYABXSTKJV-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)cc1 1340124 HLVGOKIXAICQLB-UHFFFAOYSA-N 479.635 4.348 0 40 JIAB O=C(CCc1nnc2s/c(=C\c3ccccc3Cl)c(=O)n12)Nc1cc(Cl)ccc1Cl 1624127 SKPZHUYUYHUEPT-SXGWCWSVSA-N 479.776 4.230 0 40 JIAB CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2108854 WAXABNPFMBKTPY-LVXARBLLSA-N 461.562 4.059 0 40 JIAB biogenic CN(C)S(=O)(=O)c1cccc(C(=O)N(CCc2ccccc2)c2nc3ccccc3s2)c1 2657273 SCNABMPEGCBXGB-UHFFFAOYSA-N 465.600 4.436 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccccc3F)nc3ccccc3c2=O)c1 3303462 BIWQAHWGVOLTPB-UHFFFAOYSA-N 465.506 4.273 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccncc1 3410561 QTULGDKUUYCSOJ-QGZVFWFLSA-N 473.558 4.163 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N(C(=O)Cc1ccccc1)c1ccc2oc(=O)sc2c1 3654280 OIJQBNTZOSIHGS-UHFFFAOYSA-N 457.504 4.267 0 40 JIAB O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N1CCN(C(=O)c2ccco2)CC1 4144460 RKALWBQDCWDXHF-UHFFFAOYSA-N 495.051 4.154 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cc(C)ccc4C)cc3C2=O)cc1 4178402 NUXCLAVGUKRJFT-UHFFFAOYSA-N 485.492 4.320 0 40 JIAB CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)C1 6151092 PYANQYISILBKSQ-IDISGSTGSA-N 497.661 4.365 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1 8604439 OQDHPBDNVIRKMA-UHFFFAOYSA-N 479.949 4.384 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F)c1ccc(Cl)cc1 8810123 VGEMHCQZQKGURL-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB O=C(OCCOc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 8825014 XCOJRHWNJJFYFJ-UHFFFAOYSA-N 491.915 4.382 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cccc(C)c2OC)ccc1NC(=O)c1cccs1 8831390 AFDGVLUCXCUZHV-UHFFFAOYSA-N 455.561 4.453 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc2c(c1)CCC2 8861342 UNVDLFTXFXOROJ-UHFFFAOYSA-N 460.621 4.089 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)Nc1ccc2[nH]c(=O)[nH]c2c1 8893123 BFDIXBKEBGQTSS-UHFFFAOYSA-N 495.630 4.352 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 9064491 HVTULVZZKAMYAZ-UHFFFAOYSA-N 473.467 4.008 0 40 JIAB Cc1cc(C(=O)COC(=O)/C=C/c2ccc(F)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9120329 RSDMISXMTZGATD-NTCAYCPXSA-N 487.531 4.470 0 40 JIAB NC(=O)N[C@H](CC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Oc2ccccc2)c1 9128736 PYDABTMBEQQTPV-RTUAHOQCSA-N 491.588 4.207 0 40 JIAB COc1cc([C@@H]2CC(=O)c3cnc(NC(=O)c4ccccc4Cl)nc3C2)cc(OC)c1OC 9209518 OGZSNYGQNCOVLY-ZDUSSCGKSA-N 467.909 4.321 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9283670 LWFCVLBKHCDEMD-OAHLLOKOSA-N 487.614 4.374 0 40 JIAB Cc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9345995 FVKIUMNANHZUJM-CIAFKFPVSA-N 457.509 4.328 0 40 JIAB COc1cc(OC)c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1Cl 9426384 XBYDHMXAQQNJAN-FQEVSTJZSA-N 474.966 4.302 0 40 JIAB O=C(Nc1nc(-c2ccc(I)cc2)cs1)c1ccc2c(c1)OCCO2 9434117 VKOJDIICAOJICZ-UHFFFAOYSA-N 464.284 4.438 0 40 JIAB CCCCn1c(S[C@H](C)c2nnc(-c3ccccc3)o2)nc2cc(S(N)(=O)=O)ccc21 9466458 SWFSJEPKNIWZDW-CQSZACIVSA-N 457.581 4.387 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)Nc4cccc(NC(C)=O)c4)ccc3c2=O)cc1OC 9485446 GZPPWYGEVPKBQP-UHFFFAOYSA-N 488.496 4.453 0 40 JIAB biogenic CC[C@@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9515718 CEGQBRZYVJKYIE-HXUWFJFHSA-N 486.634 4.076 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(F)c(F)c3)oc3ccccc23)cc1 9518398 HGSITZWCPZKWRQ-UHFFFAOYSA-N 499.495 4.466 0 40 JIAB O=C(CSc1nc2ccc(Cl)cc2[nH]1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9635282 GVCFODZZXQRECC-UHFFFAOYSA-N 485.418 4.385 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cc(C(C)C)ccc1C 9639096 RPHWDKXLTLYKRI-UHFFFAOYSA-N 460.596 4.319 0 40 JIAB Cc1cc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c(C)c1 9665938 MZHGWAHTARREHH-UHFFFAOYSA-N 478.570 4.159 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3C)cs2)cc1 9828664 KPENNJIRDACJSG-UHFFFAOYSA-N 496.408 4.205 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N(Cc1ccco1)C1=CCCCC1 9872713 COJLHAGSXOTTLX-UHFFFAOYSA-N 475.636 4.428 0 40 JIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Br)cc1Br 9883520 XGIOYNYYBWBJJI-UHFFFAOYSA-N 454.040 4.031 0 40 JIAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3cc4cccc(OC)c4o3)cs2)cc1 10749109 UTXJRAVHACEHJB-UHFFFAOYSA-N 472.544 4.376 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cccc(Cl)c2)cc1 11519938 JZBLHMZTLJDURK-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cccc(Cl)c21 11726422 FKOHQYUIPIHNKA-XTQSDGFTSA-N 464.012 4.199 0 40 JIAB O=C(c1ccccc1)C1CCN(CC(=O)N2CCN(Cc3cccc4ccccc34)CC2)CC1 12799769 QGMDWMOMKQPKKN-UHFFFAOYSA-N 455.602 4.079 0 40 JIAB O=C(NCC1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12818288 OXAVTRAZINNIEE-UHFFFAOYSA-N 466.953 4.456 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 13633161 XQQZSQGUUJFDLF-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 13633223 DJMKLKAFNVHURD-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB CCOc1ccccc1N1C(=O)C(=O)N(CN2CCc3sccc3[C@@H]2c2ccccc2)C1=O 14234199 HDCCZWNPOBWPLO-QFIPXVFZSA-N 461.543 4.047 0 40 JIAB Cc1c(NC(=S)NC(=O)c2cccc(OC(C)C)c2)cccc1-c1nn2c(C)nnc2s1 14269238 OTNVKXSBJWUCSJ-UHFFFAOYSA-N 466.592 4.384 0 40 JIAB CC(C)CC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14271761 WDJAZNWULUAARX-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1cccc(I)c1 15526807 SIVQIVOTCDEXLQ-UHFFFAOYSA-N 462.209 4.021 0 40 JIAB C[C@@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2 15737478 WTZSMPGFJWIDDC-BUBBNXEVSA-N 469.445 4.034 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cccc(Cl)c1 16047826 FEFSAUJWUGSWQA-UHFFFAOYSA-N 463.924 4.005 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135750 CDLOJACSHJHZGL-UHFFFAOYSA-N 459.460 4.457 0 40 JIAB COc1cccc(C(=O)CSc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)n2N)c1 19797117 MLLGPPSNVHNNMH-UHFFFAOYSA-N 457.964 4.476 0 40 JIAB Cc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882077 XQFOYAQHQMPZOE-JOCHJYFZSA-N 497.389 4.131 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC)c1ccc(OC)cc1 19934743 GWZRIBORFGPOEG-QFIPXVFZSA-N 460.596 4.006 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc12 19940880 QGTUGBBTSWVAAW-AREMUKBSSA-N 483.620 4.158 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(OC)cc3)cc2)cc1 20020475 PDWOWMOCDKWBNP-GOSISDBHSA-N 484.574 4.151 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 20039634 MYTMRZUDSVMEHV-QFIPXVFZSA-N 450.560 4.084 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OC(F)F)c(OC(F)F)c1 20134039 PFPWDBRNZNFGNM-SFHVURJKSA-N 493.417 4.417 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 20533184 KLXOMDQDFSGCLW-ZIFWVBPMSA-N 470.550 4.234 0 40 JIAB O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1ccc(Br)cc1 21966815 FMULYSKOBWOMRH-UHFFFAOYSA-N 453.292 4.497 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 22369869 ZFYJMUKUAQBCMO-XMMPIXPASA-N 486.565 4.306 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22428883 WQNHHOLLJLYRLJ-IBGZPJMESA-N 498.601 4.175 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1OC 22627069 CFWIHHJEPVMHDR-HSZRJFAPSA-N 493.633 4.119 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccs1 22732396 RVPOEHRXEIHZBG-HNNXBMFYSA-N 457.415 4.391 0 40 JIAB COc1ccc(CN2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)cc1F 22919177 OKMRJQZDPJALHU-UHFFFAOYSA-N 464.566 4.117 0 40 JIAB CCCc1ccc(-c2nc(NC(=O)C3CCN(c4ccc5nncn5n4)CC3)sc2C)cc1 24774547 GDJMVCBGPJUCRA-UHFFFAOYSA-N 461.595 4.364 0 40 JIAB Clc1ccc(-c2nc(CN3CCN(Cc4noc(-c5ccc(Cl)cc5)n4)CC3)no2)cc1 25059067 FJVMHLVOZQGNPK-UHFFFAOYSA-N 471.348 4.411 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccccc1 25271924 DOPAQHZVSIWHOF-UHFFFAOYSA-N 499.592 4.239 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N[C@H](c1ccccc1)c1ccccn1 29715717 IBORCFPVWOJBEA-AREMUKBSSA-N 475.545 4.470 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1C 30752264 HISYVAISMWUDBC-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1Cl 30758359 ICQQIOLLQGTYBU-UHFFFAOYSA-N 452.960 4.045 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccccc3-n3ccnc3C)cc2)S(C)(=O)=O)cc1 30864177 XJXQZJOLHBCCGM-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB Cc1ccc(-c2noc(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)n2)cc1 32579017 CEIOUFLCPDJNDV-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB Cc1nc2c(C(=O)NCCCc3ccccc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616086 TWYUEVMSUGZPBB-IBGZPJMESA-N 494.642 4.190 0 40 JIAB O=C(c1ccc(F)c(F)c1)c1ccccc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 32914448 NQKQAZHEQGRTKN-UHFFFAOYSA-N 468.887 4.447 0 40 JIAB CCOc1ccc(-n2ccn3c(SCC(=O)c4c(C)[nH]c5ccccc45)nnc3c2=O)cc1 35447937 LCGUQLAJIGWOMY-UHFFFAOYSA-N 459.531 4.044 0 40 JIAB COc1ccccc1NC(=O)Cn1c(-c2ccc(C)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2 35456358 WNPCJTJECJBLEL-UHFFFAOYSA-N 494.595 4.424 0 40 JIAB CSc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 38752439 OLEFYPBRLCRPJI-UHFFFAOYSA-N 483.453 4.352 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 39744050 PDKBCJVUBOTZCE-OAQYLSRUSA-N 455.986 4.100 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccc(OC)cc1 39986032 FMQXYWXEMGRSDD-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB O=C(Nc1ccc(Br)cn1)C1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1 40150290 TUDLRKRYIJNAPQ-UHFFFAOYSA-N 461.747 4.470 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 64986191 UUOQBGLCAXFWJP-QHCPKHFHSA-N 484.961 4.446 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(-c2ccc(C)c(C)c2)c(=O)c2sccc21 67218045 IBFXWAGORUJOSB-UHFFFAOYSA-N 483.977 4.440 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67245962 FHUSXLIHEAORAC-UHFFFAOYSA-N 497.976 4.443 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc(OC)c1OC 67689791 LFJZYVQIJROQJK-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(F)cc2)cc2c1OCO2 96335956 VGNBLRZIHWAFFM-GBXCKJPGSA-N 475.428 4.201 0 40 JIAB CSCC[C@@H](C(=O)Nc1nc(-c2cc(F)ccc2F)cs1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101404841 WZLCMOSKHVKILI-IYOUNJFTSA-N 479.574 4.324 0 40 JIAB CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@H](c3ccc(NC(C)=O)cc3)[C@H]2C1=O 102761167 VFKHRZXLQGMXTJ-UBFVSLLYSA-N 471.513 4.095 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1 113938926 ACNKOWIDSZNUQK-XUZZJYLKSA-N 450.560 4.219 0 40 JIAB O=C(N1CCOCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CCOCC1)C12CC3CC(CC(C3)C1)C2 137498757 IBKHNWGBYZBWPQ-UHFFFAOYSA-N 498.708 4.123 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(CC)cc2)cc1 139029906 HXUBGBKGXAMYJE-UHFFFAOYSA-N 468.550 4.497 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4sncc4c3)cc2)c1 222735676 DUQKFTHZYSOOLP-UHFFFAOYSA-N 469.544 4.123 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCOc1ccc(OC)cc1 223017941 XWESJIJLRRLESD-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)COc1ccc2c(c1)CCCC2 223183333 TTZUMQXDSOXECD-UHFFFAOYSA-N 456.340 4.415 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223472046 CGTOTDADZIMCEF-DHIUTWEWSA-N 455.543 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(C)c(C)c2)cc1 223555830 QLQFPOPTHJRVLT-UHFFFAOYSA-N 466.603 4.140 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223629665 FFSJHDMDKNSSIY-HXUWFJFHSA-N 457.574 4.442 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)c1 223750834 WTSMJZTYMBHAAE-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)s2)c1 223792853 INLWHSIIOSQIKK-UHFFFAOYSA-N 464.572 4.167 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224529713 XYKWSVNDBQLUEX-RUZDIDTESA-N 471.667 4.150 0 40 JIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224620994 QJURLOQNXXCHTM-OAQYLSRUSA-N 475.427 4.431 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224667202 JCBBTBWSZDZHSF-UHFFFAOYSA-N 492.085 4.497 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O 224722986 JNYMRXXOXXMAHB-MRXNPFEDSA-N 494.439 4.170 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1C 224736185 UIKHYBUEQSHXRZ-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224845821 PQUOHQLBYJUJSO-XMMPIXPASA-N 492.085 4.495 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC(C)C)c(Br)c1 225469486 CSQFVVGYCBAYDP-KRWDZBQOSA-N 461.400 4.332 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl 225549626 WXDNEXUKQLUJGS-AWEZNQCLSA-N 485.389 4.210 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NC(C)C)ccc1Br 225587884 XVRNBKPIFCIPBI-INIZCTEOSA-N 465.363 4.217 0 40 JIAB CCOc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 225738694 STUIOUMRJTZUCV-UHFFFAOYSA-N 480.627 4.212 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC(C)(C)C)c1ccc(C)c(Cl)c1 226074300 PXGJCMCAJQYXLY-UHFFFAOYSA-N 453.004 4.323 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cncc(-c3cncnc3)c2)C1 257207575 BIJDGCAODGUNSV-LJQANCHMSA-N 452.518 4.449 0 40 JIAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)n1 257338119 YVYLWQZAMQFFFZ-VWLOTQADSA-N 468.617 4.282 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3ccncc23)CC1 257342787 ZQEAHBSTYXOILY-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)C2CCCCC2)cc1 408621698 NURGAPXOLXXJJQ-UHFFFAOYSA-N 458.580 4.250 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1Cl 408645552 UYIVXGRERKXQMC-DZFGPLHGSA-N 492.959 4.371 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c(C)cc1Br 408648091 XOCCOMXLTUUVDP-UHFFFAOYSA-N 473.245 4.362 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@@H]12 408660374 LBLUJTBLGWXICP-RBLYABSFSA-N 499.350 4.491 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@H]12 408670097 XDUMBSWBPOFMBE-IOYVRGJCSA-N 498.457 4.203 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@H]1c1cccs1 408767230 FBQKTVOWDUBGFK-VZIOXZNFSA-N 491.638 4.395 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cccc(Cl)c1Cl 408912323 PUDKKIXUFXCIGH-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)C2CCCCC2)cc1OC 409005694 JTNRXNAXIAFELI-UHFFFAOYSA-N 478.636 4.388 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1ccnc1 585272648 VDFOVSSWAQTJAR-MHZLTWQESA-N 465.594 4.075 0 40 JIAB Cc1cc(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)ccc1F 1549166210 BJIIMGXXMUDSHN-RUZDIDTESA-N 463.597 4.349 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 664553 UFEOLVDSABYLET-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 945093 FGFWBYAPHALLRD-UHFFFAOYSA-N 474.951 4.406 0 40 JIAB CC(C)Oc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 1858871 UXMDQGGGRUVTBI-JWGURIENSA-N 458.518 4.073 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1OC 2092073 SHSKRKZPWOUJMK-UHFFFAOYSA-N 459.498 4.215 0 40 JIAB biogenic COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(F)cc2)cc1 2226002 CLIKOZKILOLKRJ-QFIPXVFZSA-N 463.534 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc4c(c3)OCCO4)c3nc4ccccc4nc23)cc1C 2411066 SUIVAJZWZOPWJN-UHFFFAOYSA-N 486.553 4.377 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1OC)SCC2 2719846 SFHQZDWNLFKBNM-UHFFFAOYSA-N 490.006 4.282 0 40 JIAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)CO[C@H]12 4235390 PUZOCHKIUWYYRZ-DXBBTUNJSA-N 486.446 4.372 0 40 JIAB biogenic,in-vitro CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 6075153 NZBKQWGVJARKOD-QFIPXVFZSA-N 492.580 4.230 0 40 JIAB CCCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 6500928 NYIZARANONPHME-UHFFFAOYSA-N 456.593 4.457 0 40 JIAB COCCCn1c(SCC(=O)NC(=O)Nc2ccccc2F)nnc1-c1ccccc1Cl 8752644 PDOGXFUUJVTMPD-UHFFFAOYSA-N 477.949 4.215 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2C[C@@H]2CCCO2)cc1 8862491 QBNLASZHUNXWFQ-NRFANRHFSA-N 464.591 4.204 0 40 JIAB O=C(O)CCC(=O)O[C@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O 9044926 NQTRBZXDWMDXAQ-LJQANCHMSA-N 465.687 4.276 0 40 JIAB biogenic,in-vitro COc1ccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2-c2ccncc2)cc1 9204681 PFXUPPHVCOJHLU-UHFFFAOYSA-N 470.558 4.067 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 9254421 JOTWCWVSBIDGDI-NRFANRHFSA-N 482.414 4.225 0 40 JIAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)coc2c1 9409307 GZLXQZIKXKWZIK-UHFFFAOYSA-N 450.520 4.130 0 40 JIAB COc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)[nH]c2c1 9466995 SJIYKXRFLUWULJ-UHFFFAOYSA-N 482.587 4.127 0 40 JIAB Clc1cc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)cc2c1OCCCO2 9513909 QIUUCWDTELRQDL-UHFFFAOYSA-N 472.998 4.270 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1Cc1cccs1)c1ccccc1 9764349 YUMNFEPSBHTFDE-MRXNPFEDSA-N 478.603 4.005 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCCOc2ccc(Br)cc2)CC1 9868014 ATQQTEMRJUIDKL-UHFFFAOYSA-N 489.366 4.214 0 40 JIAB Cc1cc(OCCCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)ccc1Cl 9953395 YYPFCRMADNHQPY-UHFFFAOYSA-N 487.405 4.120 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1C 9974532 JOVPDXMQCHJPKM-HNNXBMFYSA-N 456.486 4.062 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1)N(Cc1ccco1)C1=CCCCC1 10200975 BMHYIIMQMYHKQY-UHFFFAOYSA-N 497.596 4.415 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(=O)OC)c2)c2ccc(C)cc2)cc1 10296007 UBXSNATXQSQHAG-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10398253 CSXQJGUILUXANB-IEBWSBKVSA-N 463.669 4.448 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N[C@H]2CCCC[C@@H]2C)c1 11678066 RNLWTNHNAZQGJH-UWJYYQICSA-N 470.591 4.278 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(Cl)cc3c2OCOC3)cc1 12507988 CSJROFMKKYILLO-UHFFFAOYSA-N 489.933 4.373 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 12532376 QPIAALBRLDDQQW-CFGMGRTJSA-N 489.465 4.329 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc(N2CCCC2=O)cc1 12558364 AHLGTAMUIVYXSH-UHFFFAOYSA-N 455.543 4.431 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 12603256 DUACMEUPVZWOPU-ZXYASIKESA-N 499.592 4.474 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H](C)CCCC(C)C)nnc23)cc1 12632715 SQCBTWJGJPTWDR-SFHVURJKSA-N 493.633 4.465 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12794109 DVVUDIPQKJVCRD-QFIPXVFZSA-N 458.580 4.194 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCc1cn2cc(Cl)ccc2n1 13062749 CTWXHMLPGPQAAX-JTQLQIEISA-N 496.294 4.070 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC[C@H](C)C3 13499799 JBCRKEMUZYSJTP-HNNXBMFYSA-N 465.648 4.477 0 40 JIAB O=C(COC(=O)C1(c2ccc3c(c2)OCCO3)CCCC1)Nc1ccccc1C(=O)NC1CCCC1 16167830 OOSJVINTWXNWCI-UHFFFAOYSA-N 492.572 4.124 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N3CCN(C(=O)c4cccs4)CC3)[C@H]2c2cccs2)cc1 16694915 GSFIMRKJOXCIOX-XXBNENTESA-N 479.627 4.197 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cccc(C)c3)CC2=O)c1 16903111 BWUBOTLCAFNDSL-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB Cc1cccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 16903247 MLVBQNHKCAOAMJ-UGKGYDQZSA-N 459.521 4.444 0 40 JIAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Br)cc3)s2)cc1 16992155 DQLIYGRMQYPBSC-UHFFFAOYSA-N 467.410 4.411 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C(C)C 17113740 MZLOJVSXEOQMTR-UHFFFAOYSA-N 476.558 4.490 0 40 JIAB CON(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)ccc1Cl 17341242 NQHHLPIKBHXUTM-UHFFFAOYSA-N 455.266 4.029 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccco3)nc3ccccc23)NC(=O)N[C@H]1c1ccco1 18225175 LITQUTJTXMGNSW-QHCPKHFHSA-N 487.468 4.116 0 40 JIAB CSc1ccc2cc(COC(=O)CNS(=O)(=O)/C=C/c3ccccc3)c(Cl)nc2c1 18782810 NIQFEJRNXCPMQU-MDZDMXLPSA-N 462.980 4.244 0 40 JIAB CCc1cc([C@@H](c2ccc(F)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 19880688 ALGFONOIJDGYHL-XMMPIXPASA-N 467.610 4.401 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 20483597 KANGOLBDJRTHRX-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)NCc2ccc3cc(OC)ccc3c2)cc1OCC 22426738 WQWDOKQIFUXQDI-UHFFFAOYSA-N 465.550 4.426 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431060 SECXQAWXYXALFP-XMMPIXPASA-N 452.576 4.466 0 40 JIAB CCNc1nn(CC(=O)Nc2ccc3c(c2)CCC3)c(N)c1-c1nc(-c2ccccc2C)no1 23125430 LRVGUGJNVPXWFB-UHFFFAOYSA-N 457.538 4.050 0 40 JIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC[C@H]1COc2ccccc2O1 24858221 ABZWOYPWXJYLNW-RXVVDRJESA-N 450.922 4.157 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cn2ccnc2)cc1)OCc1ccccc1 30563934 DZMNLVVPMBFIQZ-SANMLTNESA-N 468.557 4.085 0 40 JIAB COc1ccc(CCN(C)C(=O)c2cc(-c3cccs3)nc3c2c(C)nn3C)cc1OC 30867602 KARLWWVBXBEGLX-UHFFFAOYSA-N 450.564 4.337 0 40 JIAB COC(=O)[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1Cc1cc(OC)c(OC)cc1-2)C(C)C 32093272 KTVIBYWFBLSJKV-OAQYLSRUSA-N 483.952 4.042 0 40 JIAB Cc1cc(NS(=O)(=O)c2cc(C(=O)O)sc2Br)ccc1Br 32586117 HIQTUAQDPCITHZ-UHFFFAOYSA-N 455.149 4.081 0 40 JIAB COc1cc(C(=O)N(Cc2ccccc2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 32731090 PKMMZULJWNOILW-UHFFFAOYSA-N 474.557 4.088 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1 32768685 MNVYIJBFKIDNIC-VQTJNVASSA-N 477.634 4.446 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccc(F)cc2)c1)NCc1ccccc1 33264979 BXNHSSBHXVZMDC-UHFFFAOYSA-N 474.561 4.350 0 40 JIAB Cc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4ccc(F)cc4)o3)[C@H]2C(=O)C(F)(F)F)cc1 35099392 JYZXWPQFYDDGIJ-CNNODRBYSA-N 462.399 4.341 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)[C@H](F)C(F)(F)F)cc1NC(C)=O 40135004 RZNXTNDMXYNOOX-MRXNPFEDSA-N 486.390 4.326 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 44884644 MXOIJZKCTQISEM-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 57328012 ZXQNVPRHMQPVGG-UHFFFAOYSA-N 475.570 4.104 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c(Cl)c1 64590667 PCECCNHMUCCOPV-UHFFFAOYSA-N 485.978 4.440 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1 67237521 XTJREOOFOFBNCW-UHFFFAOYSA-N 452.511 4.209 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cc(Cl)ccc2Cl)c(=O)c1CCO 67300806 GKHYXCVHVCRPPH-UHFFFAOYSA-N 466.752 4.352 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccc(Cl)cc2)c(=O)c1CCO 67301301 XUHRDJDQUHCNOQ-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@H]32)cc(OC)c1O 78546690 JGAOHJBSEMSJRD-PMACEKPBSA-N 479.512 4.465 0 40 JIAB O=C(OCc1nc2ccccc2s1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 89813130 ZPABAYWYBHMMAE-UHFFFAOYSA-N 482.539 4.225 0 40 JIAB CC(=O)NCc1ccc(C(=O)Nc2ccc(Br)c(I)c2)s1 89962742 UVSVQOGFPLIBTA-UHFFFAOYSA-N 479.137 4.004 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101343153 NKIHNNUESUQASV-AFXVXQJMSA-N 473.891 4.241 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 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MHVYYQXCIOWKFA-UHFFFAOYSA-N 480.571 4.479 0 40 JIAB CCCC[C@H](CC)CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224368305 IKQTZALNUZVYQL-KRWDZBQOSA-N 473.477 4.324 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 224522936 CVLOYSGMHODKCE-UHFFFAOYSA-N 499.677 4.176 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 224543837 BSCYBSIZESCJRN-LJQANCHMSA-N 497.817 4.433 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 224545041 FOBBPDIHFOSCOR-GOSISDBHSA-N 454.548 4.131 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c(C)c1 224704625 PWRPHVFTBGGFEQ-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224771191 OQKIKVCVAOZUDE-QFIPXVFZSA-N 456.558 4.109 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2c(CC)cccc2CC)S(C)(=O)=O)cc1 224828091 GNDQURZMBGDMCR-UHFFFAOYSA-N 460.640 4.115 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)ccc21 225115329 YOADXWHDQOYAKD-NSHDSACASA-N 488.418 4.183 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225417791 VGSZMTVOJLMMSM-FGZHOGPDSA-N 485.635 4.021 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3ccc(Cl)cc3)C2)cc1 225518112 ODSVCFDOLZEHSU-LJQANCHMSA-N 467.056 4.099 0 40 JIAB Fc1ccc(CCCNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCOCC3)n2)cc1 225968224 VGGSUTKOYPBILL-UHFFFAOYSA-N 467.570 4.164 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(C)c(C)c2)cc1 226010395 LQBNXUYBDZUMBB-UHFFFAOYSA-N 466.603 4.208 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)Cc2cccnc2)CC[C@@H]1Oc1ccc(F)cc1 257200721 AEQMITCNFOKENK-OZXSUGGESA-N 475.564 4.108 0 40 JIAB CCc1c(C)nn(-c2ccc(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)c1C 257216167 CTKTXYAABYZFHS-UHFFFAOYSA-N 451.470 4.189 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](Cc3cn4ccnc4cn3)CC2)cc1NCc1cccnc1 257237958 HIZSBSIBHBMPQU-FQEVSTJZSA-N 470.577 4.230 0 40 JIAB COc1ncccc1-c1cccc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 257244294 IKSGMSUBHMBNDE-UHFFFAOYSA-N 451.611 4.086 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3ccc(-c4cnn(C)c4)nc3)C2)n1 257262542 LLVUSXOEZQQJSQ-OAQYLSRUSA-N 467.577 4.025 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2O[C@H]3CCCN(CC(=O)Nc4ccc(C(=O)O)cc4)[C@H]3C[C@@H]21 257306999 SWVGMQNIDZHARZ-CGCKEFBRSA-N 450.535 4.105 0 40 JIAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccc(-c3cnn(C)c3)nc2)C1 257314553 UXLLUCJSINNCHH-IBGZPJMESA-N 470.533 4.093 0 40 JIAB CCOC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 408556131 CIBCSPWVGBXZGP-UHFFFAOYSA-N 479.602 4.351 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O 408557701 HKSJFCBYTIDRRZ-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 408559539 MITFYETVPNMHOI-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 408583943 KSPWNNBYDBVUJG-UHFFFAOYSA-N 451.548 4.326 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408584884 WEQAVHCYYWJXTP-SFHVURJKSA-N 465.015 4.031 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 408592860 OXWIHOWZCWPLMI-UHFFFAOYSA-N 456.486 4.206 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)cc2)cc1 408628276 VVATZLNJVCGADN-UHFFFAOYSA-N 495.601 4.301 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccs1 408658038 UPLPKWKPKPCNSQ-OGCKGYDTSA-N 475.353 4.102 0 40 JIAB CCCCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408835986 OXWPKTMHHWPXRC-LBKCIFGTSA-N 490.625 4.286 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccc(C(=O)O)cc2)N[C@H]1c1ccc(OC)cc1OC 408991655 QVLQIBMTSHAYAT-NRFANRHFSA-N 470.547 4.173 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409061448 ZYJVWEPIXRPCTO-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409358500 UZCRJAYTKQVACF-CQSZACIVSA-N 473.986 4.182 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(Cl)c3)C2)cc1Cl 409393991 ZZIDSCMFMCAROQ-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2cc(Cl)ccc2Cl)cc1 409412222 UHGPNFBILANFOX-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1)c1ccc(Br)cc1 717287 LZRXYGIGAAJBDI-UHFFFAOYSA-N 499.155 4.083 0 40 JIAB COc1ccc(C(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2Cl)cc1OC 898235 FMFSDBPRWCZMDS-UHFFFAOYSA-N 470.928 4.455 0 40 JIAB O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1ccc(Br)o1 1446266 ZJYNIBAUHPWHPN-IZZDOVSWSA-N 477.483 4.218 0 40 JIAB Cc1ccc(CNC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2245155 QTPXJWSCRDUNDA-UHFFFAOYSA-N 465.513 4.182 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 2629212 UUGZGEZOLDQZBG-UHFFFAOYSA-N 467.547 4.435 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1cccs1 2967715 ZEAFEJVNNJVKCR-FQEVSTJZSA-N 478.574 4.486 0 40 JIAB O=C(Nc1nncs1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 3226043 FCYQMTCXRUJJSB-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 3373209 HOWZRYWHMPRDLI-MRXNPFEDSA-N 458.996 4.471 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)CO1 4164353 AFRJFXFAKQZPBY-UHFFFAOYSA-N 457.983 4.451 0 40 JIAB COc1ccc(CCNC(=O)CCC2CCN(CCc3ccc(OC)c(OC)c3)CC2)cc1OC 4963756 YKLFURCFCJAWLX-UHFFFAOYSA-N 484.637 4.115 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1cccc(C)c1 6078307 QGTYAWDSLRGKCO-UHFFFAOYSA-N 482.650 4.395 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2c(C)nn(-c4ccccc4)c2Cl)N3)C1 8722152 MMTJKAQILNBLEX-LJQANCHMSA-N 471.970 4.264 0 40 JIAB CN(C)C(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl 8722835 UIULNQCJNQYTDY-UHFFFAOYSA-N 454.379 4.367 0 40 JIAB CCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 8831696 KSQVOLLXQRTROU-UHFFFAOYSA-N 459.015 4.306 0 40 JIAB CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C 8883567 XCPNAJLENNLTQD-AREMUKBSSA-N 471.557 4.108 0 40 JIAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n1 8883657 KGWFYDYIWMRDEE-IBGZPJMESA-N 484.965 4.353 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCc1nc(-c3cccs3)no1)n2CC 9224100 SPPAJDSONGPAEZ-UHFFFAOYSA-N 477.637 4.491 0 40 JIAB CCOC(=O)[C@]1(c2sc(N3CCOCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O 9508969 FVLPLVGSYRCTFY-XMMPIXPASA-N 481.599 4.150 0 40 JIAB O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12 9519383 IMTIBAKQJVBZMA-UHFFFAOYSA-N 482.584 4.123 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCc4cc(=O)n5cc(C)ccc5n4)nnc23)cc1 9635180 RYEMECUKHVXTFT-UHFFFAOYSA-N 494.580 4.010 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCCOC(C)C)ccc2C)cc1Cl 9671099 FASKEZWLQDHICF-UHFFFAOYSA-N 485.002 4.011 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9750888 LOKXADQLIGVKRQ-MRXNPFEDSA-N 479.558 4.370 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1cccnc1Sc1ccccc1 9795648 AATNFLHNBKUGGV-UHFFFAOYSA-N 469.950 4.140 0 40 JIAB CSc1cc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)ccc1N 9910187 NKQPIZUEIUXNBI-UHFFFAOYSA-N 452.532 4.226 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cccc(C)c2)c2ccccc21 10272451 NUWBEAVINOSHFY-HHHXNRCGSA-N 487.581 4.312 0 40 JIAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 10337566 IVMWHNLEKGGIRW-UHFFFAOYSA-N 471.604 4.167 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 10812286 ALCKSNJGRADULB-CYBMUJFWSA-N 463.806 4.346 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H](C)c3ccccc3)c12 11696229 BOOXXUQFMQJTBT-QAPCUYQASA-N 480.615 4.319 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC 11914923 MOHOZSKLQCCNOD-VWLOTQADSA-N 465.550 4.470 0 40 JIAB COc1ccc([C@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)P(=O)(OC)OC)c(OC)c1 12372098 KCLMHILRRWXNDE-OAQYLSRUSA-N 461.455 4.098 0 40 JIAB COC(=O)[C@@H](CC(=O)c1ccc(OC)c(OC)c1)c1cc(=O)oc2cc(OC)c(Cl)cc12 12390934 KISORVIWKJIYHD-HNNXBMFYSA-N 460.866 4.002 0 40 JIAB C[C@@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccccc1 12800840 AJYFOQHHNRSKES-QGZVFWFLSA-N 459.575 4.380 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C)N1CCCC1 12801459 NYVCDWLSBJUBIQ-FYYLOGMGSA-N 458.002 4.056 0 40 JIAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12995660 GUVVAQQJENJBRQ-AWEZNQCLSA-N 467.378 4.111 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(CCc1cccc(C)c1)C(=O)Cn1nnc2ccccc21 13023676 SDIWJVVRGBYRTB-MHZLTWQESA-N 498.631 4.252 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13032460 WEMAWRZMUVNWOY-DEOSSOPVSA-N 477.540 4.238 0 40 JIAB CCOC(=O)N1CCN(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1 13072433 DZROICWNPGIGGY-UHFFFAOYSA-N 499.614 4.046 0 40 JIAB CCCCC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083456 XMCYRYWXBXGTFD-SFHVURJKSA-N 450.587 4.169 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(CC(C)C)c(=O)c2ccccc12 13096875 MVALNFOWZZESBX-UHFFFAOYSA-N 474.483 4.172 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13150873 HVJJFOZZBRNYFG-AREMUKBSSA-N 492.576 4.432 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 13648936 TVHZHAPMDRTMHH-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 13679936 VZZSVEOHUYRVNF-UHFFFAOYSA-N 484.405 4.132 0 40 JIAB Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccccc12 13776209 IPTHXJKTXVAEFO-DZGCQCFKSA-N 486.615 4.097 0 40 JIAB CCCOc1c(Br)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1OC 14122156 XVDQHLBQZPRSLR-UHFFFAOYSA-N 485.400 4.058 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c(C)n1-c1ncn[nH]1 14125531 AVIQMQORBSEMQX-GOSISDBHSA-N 498.012 4.278 0 40 JIAB O=C(NCCc1nc2ccccc2n1C[C@@H](O)COc1ccc(Br)cc1)c1ccccc1 14289488 TUEPXGUUKZUZDW-HXUWFJFHSA-N 494.389 4.211 0 40 JIAB Cc1ccc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1S(=O)(=O)N1CCCCC1 14360415 IHATVDBEIGSUCD-UHFFFAOYSA-N 450.626 4.204 0 40 JIAB C[C@H](NC(=O)COC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 15163054 UCRXNUSKKBMVKA-GBXCKJPGSA-N 476.598 4.139 0 40 JIAB CCCn1c(=O)n(CC(=O)O[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c2ccccc21 15480279 ISQBUZHOUHOBPW-RUZDIDTESA-N 473.529 4.145 0 40 JIAB O=C(CCC(=O)c1cccs1)NCCC(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 15831438 NPDZKKDOLFGRJP-UHFFFAOYSA-N 486.597 4.386 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2nc3ccccc3s2)CC1 15882442 HGPLFEUJDYXBAZ-UHFFFAOYSA-N 478.599 4.060 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16000270 ZLTDJHBOQGFQHN-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 16491202 IPYHFISIPKIYKK-UHFFFAOYSA-N 476.042 4.012 0 40 JIAB Cc1ccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)nc2c1 16689536 MKZHSUBBUFHYBD-GOSISDBHSA-N 479.562 4.069 0 40 JIAB CCc1ccc(N2CN(Cc3ccccc3)CN3C2=NC(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)cc1 19899417 YWBRZNFKMNKVQX-AREMUKBSSA-N 481.600 4.390 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(OCc2ccccc2)cc1 19930601 PJTLRRNIBHKEJY-UHFFFAOYSA-N 450.560 4.278 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 19934660 CTGQMNQBNWVKJP-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936029 IXWFPPBQQSAALV-JOCHJYFZSA-N 454.548 4.094 0 40 JIAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20024381 DPCWMFSEKZXNON-UHFFFAOYSA-N 454.392 4.204 0 40 JIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20046786 AJYPCNJWQVUMFI-QFIPXVFZSA-N 458.511 4.431 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nc(CN4CCOCC4)nc4ccccc34)sc2c1 22188668 USKSMZVRKXJIOG-UHFFFAOYSA-N 465.604 4.111 0 40 JIAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N(CC)C(=O)CCNC(=O)Nc1ccc(OC)cc1 23507122 HOJGATLXCBABKK-NRFANRHFSA-N 461.946 4.013 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 24835864 MSSRPVUEILQDQB-LJQANCHMSA-N 458.628 4.147 0 40 JIAB CCNC(=O)c1cccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 25638216 KUNZRCBDQPDKQR-UHFFFAOYSA-N 454.880 4.359 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C)c1 27632850 PSPVBOSCECFECL-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CCCCn1c(S[C@@H](C)c2nc(CCC)no2)nc2cc(S(=O)(=O)N(C)C)ccc21 32761067 FZTDLUQCKZKHLT-AWEZNQCLSA-N 451.618 4.276 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1Cl 32885707 WHLMRXYKIMYUQS-QFIPXVFZSA-N 473.982 4.393 0 40 JIAB CNS(=O)(=O)c1ccc(C)c(NC(=O)CSc2cc(C)c(Br)cc2C)c1 32933550 DOVFRBBXJLFEAY-UHFFFAOYSA-N 457.415 4.013 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 33048042 GDWDAYZAKJTZLU-KRWDZBQOSA-N 452.532 4.155 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3nc(-c4ccccc4)no3)c(=O)c21)Nc1ccccc1F 33280891 ZLLVJFOAXZWJFV-UHFFFAOYSA-N 494.486 4.227 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCc2ccccc2)n1C 33572153 FAYDENNAPYCSRJ-HXUWFJFHSA-N 472.014 4.004 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)cc(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313519 MJRHJCXZUWNEEO-AREMUKBSSA-N 469.541 4.345 0 40 JIAB Cc1cc(C)cc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 35509696 VAMWVTVJBHZLJR-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N(C)Cc1nc2ccccc2c(=O)[nH]1 36447680 FCZHZBFSGXBYTO-KSFYIVLOSA-N 489.963 4.368 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)C2)cc1 38783349 QQNJQHOXYLCUMU-ZEQKJWHPSA-N 478.614 4.310 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)c(F)c1 40152624 XQSZLKOHPMLKBB-BETUJISGSA-N 473.364 4.011 0 40 JIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cc(OC)c(OC)c(OC)c2)CC(O)=N3)cc1 40308942 HQUSAUZOYRZYBO-INIZCTEOSA-N 452.463 4.334 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1cc(C)cc(C)c1C 44845084 QBYARTWAGNRNDO-LJQANCHMSA-N 460.596 4.201 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCCC2)nc1 45754878 LKDNRZOUNIFGDR-UHFFFAOYSA-N 457.456 4.325 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N[C@@H](c2ccccc2)c2nc3ccccc3n2C)c1 48312189 NWNCHVZMROGLOO-DEOSSOPVSA-N 494.592 4.262 0 40 JIAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)Nc3ccc(Br)cc3F)c2=O)n1 49002579 LNKCFCAUZDIQLP-UHFFFAOYSA-N 483.297 4.414 0 40 JIAB COCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(c3ccccc3OC)CC2)c1=S 57457834 MDNPOKKMMJEUPD-UHFFFAOYSA-N 474.030 4.169 0 40 JIAB Cc1cc(F)ccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2ccsc2c1=O 57488872 OZHMCXHMHSZKML-UHFFFAOYSA-N 457.527 4.442 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4cccc(O)c4)c(=O)n31)c1ccccc1CC2 58856324 QUKPWHPFFRJMLE-MKWGYRPRSA-N 466.562 4.033 0 40 JIAB O=C(O[C@@H]1CCCC[C@H]1C(F)(F)F)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 65576357 YQFCJHFLKBAIIC-GDBMZVCRSA-N 455.445 4.030 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)c1 67218425 DFKBOMXXGKPVGX-UHFFFAOYSA-N 451.573 4.191 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(Cl)c5C)nc34)n2)c1 67218842 HPTZHWAMMVHTDI-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113938131 LOIILNRZHFUDTJ-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C 223468077 YRPYJIFSCSJLPR-JPYJTQIMSA-N 458.624 4.314 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)s2)cc1 223878910 MKIRDGOAVUFUEI-UHFFFAOYSA-N 458.609 4.315 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224024173 SCEHRESUYPFZJL-QHCPKHFHSA-N 470.610 4.369 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 224255291 XQSZHXBMACAMRT-OAQYLSRUSA-N 461.400 4.388 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224357478 MXIIBAPNAGSLQW-SECBINFHSA-N 456.820 4.430 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1CN(C)S(=O)(=O)c1ccccc1 224770859 YATKMRJCXXIXDJ-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C 225477835 RRGLCRMPMMAZEH-XZOQPEGZSA-N 499.662 4.077 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1ccc(F)c(F)c1 225493595 OGTDGWQTBJRUNR-UHFFFAOYSA-N 462.971 4.073 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)c(Br)c1 225677109 RNXKHZWTECEOJD-QGZVFWFLSA-N 491.426 4.341 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)(C)C)n2)C1 225895532 WGDXXDIOKIHMKQ-WOJBJXKFSA-N 481.714 4.370 0 40 JIAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c1 225910864 KDWREDNERPERHX-HNNXBMFYSA-N 470.422 4.061 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCCC3)n2)o1 225915931 JTBSPRDIGJQWEI-UHFFFAOYSA-N 455.613 4.186 0 40 JIAB Cc1cccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc12 253500411 KOTWQCYUXOGJBY-VWNXMTODSA-N 476.581 4.407 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3cccc(-c4cnn(C)c4)n3)C2)n1 257303613 SHYAGQDXYWFMEI-FQEVSTJZSA-N 467.577 4.025 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccccc2CN2CCOCC2)C1 257341089 ZIULHDGDMWTAJG-QHCPKHFHSA-N 472.589 4.429 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2ccc(F)cc2)cc1 408546858 GXPSSEYDKKRCMF-UHFFFAOYSA-N 485.537 4.017 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1 408560715 PPBNGQJDYJJYOM-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)Cc2ccccc2)cc1C 408602916 BKLGDPCVKSKIHT-UHFFFAOYSA-N 495.601 4.182 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408623630 SFWRMVLKEGNANN-UHFFFAOYSA-N 456.951 4.284 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)c1 408627451 ZTXGEPILULZYDN-UHFFFAOYSA-N 469.950 4.357 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 408630645 WGOJCPSWVQNPQU-FQEVSTJZSA-N 482.602 4.037 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1C(=O)Nc1cccc(C(F)(F)F)c1 408636089 LDGXRMXNSJYCAJ-UHFFFAOYSA-N 492.475 4.473 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(NC(C)=O)c3)o2)sc(C)c1C 408637446 KQTUBKGDYHNXIM-UHFFFAOYSA-N 474.564 4.281 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1C 408649781 LNFGZAFQTDFCDB-KDURUIRLSA-N 450.922 4.148 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408653185 FFOUNIRTPURFRN-UXPWSPDFSA-N 480.948 4.287 0 40 JIAB COc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408969344 MGAGLKBBGQWBCJ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4cccc(F)c4)cc3)C2=O)c1 409105761 OKASKOPTABVCIH-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(I)c2)C1=O 409230990 AOCXLPACOAEGRN-MHWRWJLKSA-N 482.705 4.436 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)C1=O 409250084 PNIWOFRSSUUCQZ-GZTJUZNOSA-N 492.313 4.182 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccccc1Br 409262866 KJEMGHKHSRCTFK-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O 409379221 VQSZIDNFZCPOEM-YSXDSGJJSA-N 456.303 4.478 0 40 JIAB O=C(NCc1ccccc1CN1CC[C@H](O)C1)c1ccccc1OCc1ccc(Cl)cc1 622498409 VEXJZRPGPMQCDM-QHCPKHFHSA-N 450.966 4.416 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n(C)n1 643561149 AFOJTLGUBOAEGS-NDEPHWFRSA-N 480.653 4.105 0 40 JIAB COc1ccc(CC(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)cc1F 2055756532 QXNIGGDENBBTLH-AREMUKBSSA-N 493.579 4.024 0 40 JIAB CCn1c(CNc2ccc(C)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1C(=O)OC 976945 CUBHTUOCIBDAQE-UHFFFAOYSA-N 473.986 4.389 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1 1326711 LWOBVTVWOANXCZ-OXJNMPFZSA-N 487.438 4.483 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 2329668 AHLFPMGELDHIAO-IBGZPJMESA-N 495.285 4.388 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)c5ccccc5C4=O)nc3N2)cc1 2408402 TZZPJLLSHJVKSZ-VXKWHMMOSA-N 469.476 4.373 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)c(OC)c1 2496897 UYGWBANHDMYGHJ-UHFFFAOYSA-N 490.006 4.282 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1Cl 2690380 CZUAMMZQQKJYNQ-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3ccsc3c2=O)cc1 2908681 OUYUKDIQEILOHN-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)cc3N2)cc1OC 3011071 SMIVNIIULXPKKL-UZLBHIALSA-N 460.456 4.491 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3213291 GIKPKXMPTNRNAI-UHFFFAOYSA-N 485.587 4.008 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 8617332 GKTNLBDANTXZCJ-UHFFFAOYSA-N 458.566 4.149 0 40 JIAB CC1(C)Cc2nc3sc4c(=O)n(CC(=O)Nc5cccc(Cl)c5)cnc4c3cc2CO1 8741339 VWQOOUYLEREMQR-UHFFFAOYSA-N 454.939 4.150 0 40 JIAB COc1ccc(NC(=O)[C@H](Sc2nnc(-c3ccco3)n2N)c2ccccc2)cc1Cl 8899565 BRHNWKMHUPZPFS-GOSISDBHSA-N 455.927 4.386 0 40 JIAB CCOc1ccc(/C=C(/NC(=O)c2ccccc2C)C(=O)NCCCCCC(=O)O)cc1OCC 8914192 OZMUDPZTVDMCDB-OQKWZONESA-N 482.577 4.325 0 40 JIAB COc1cccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)c1OC 8918607 AQXGGGVQIRDVHM-JBOJMBJVSA-N 457.368 4.494 0 40 JIAB biogenic C[C@H](c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N(C)C 8965838 ATBIXGGDLHKVJT-IERDGZPVSA-N 453.587 4.315 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)N2CCCCC2)cc1Cl 9238764 OSRODQQIGALEBI-PMACEKPBSA-N 469.998 4.379 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9239188 ZHCLPJPEJZMREE-VQTJNVASSA-N 457.987 4.463 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9239191 ZHCLPJPEJZMREE-WOJBJXKFSA-N 457.987 4.463 0 40 JIAB Cc1cc(C)c(O)c(-c2[nH]nc3c2[C@@H](c2ccc(Br)cc2)N(CCCO)C3=O)c1 9243128 MGHMWBUEZVWTKL-HXUWFJFHSA-N 456.340 4.089 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)cc1OC 9268322 PIBWKEDUABJUDF-UHFFFAOYSA-N 491.931 4.245 0 40 JIAB COc1ccc(/C=C(\NC(=O)/C=C/c2ccc(OC)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9281852 DBCAELDTEWBUNN-CYAKTOPKSA-N 496.567 4.110 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCC(=O)Nc3cccc(C)c3C)nc3ccccc3c2=O)c1 9284304 CTLAISXHXHIZAZ-UHFFFAOYSA-N 486.597 4.158 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9284369 ZNAKAEBQMPVYNY-UHFFFAOYSA-N 456.951 4.030 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(-c2ccccc2)n1C 9304899 BPVBPEMAVZHNFE-UHFFFAOYSA-N 478.359 4.434 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)c(Cl)c1)CC2 9305521 KQCUORLBBYVHMT-LBPRGKRZSA-N 452.338 4.106 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)CC2)cc1 9349322 WBUXFUYWCFTANV-QFIPXVFZSA-N 497.642 4.263 0 40 JIAB CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)Nc1ccc2c(c1)OCCCO2 9375864 AIWKDKHBEIVTSA-UHFFFAOYSA-N 453.520 4.256 0 40 JIAB COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9428337 TXWUDGQMWRWINR-DEOSSOPVSA-N 489.597 4.231 0 40 JIAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 9435609 VVPJMKNHZDZDTF-HNAYVOBHSA-N 462.403 4.341 0 40 JIAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(OC)cc4)n[nH]3)n2N)cc1 9453471 OWJIZQVWVLADCR-HNNXBMFYSA-N 477.594 4.302 0 40 JIAB CCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccc(Cl)cc1 9464321 YKSBGIMJQZUVHV-UHFFFAOYSA-N 497.930 4.273 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9468030 DRRHZCJPRYXOOO-GOSISDBHSA-N 481.574 4.396 0 40 JIAB O[C@@H](COCc1ccccc1F)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 9516691 HLEOVCRLEHJBNC-NRFANRHFSA-N 450.539 4.197 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 9517986 HTWNMTCQSXOUNQ-CYBMUJFWSA-N 456.930 4.403 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)c1 9525744 GTTLNMLENJTLLX-KVEMZPMDSA-N 464.304 4.482 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC(c1ccccc1)c1ccccc1 9530880 NUHGJUIMPRBYKK-UHFFFAOYSA-N 464.587 4.177 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)Cc1ccc(Cl)s1 9663393 WBFMQLCVKSZJFD-UHFFFAOYSA-N 486.059 4.045 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)sc2c1CCCC2 9742546 UPXDKDKVHAUYPX-UHFFFAOYSA-N 452.580 4.058 0 40 JIAB Cc1ccccc1N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)CC1 10036573 CVGNFUXUPFWRFG-QHCPKHFHSA-N 472.614 4.228 0 40 JIAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 10856947 SOXKORXMGOQUFK-QHCPKHFHSA-N 493.025 4.025 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12481220 UKSLQMABYLAMHJ-UHFFFAOYSA-N 480.367 4.472 0 40 JIAB O=C([C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1)N1CCOCC1 12554089 OPYVYZRULQWCFK-QFIPXVFZSA-N 457.559 4.022 0 40 JIAB COc1ccccc1/C=C/[C@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(OC)c(OC)c1 12638897 WWANCQPDWZFCAU-QLWPUQSHSA-N 464.562 4.350 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1Cl 12683491 SDHFGQUARQFZBY-UHFFFAOYSA-N 468.893 4.025 0 40 JIAB COc1cc(OC)c(OC)cc1CNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1 12767568 ZEJHLRORPAWJNS-UHFFFAOYSA-N 493.589 4.196 0 40 JIAB CN(Cc1ccccc1Br)C(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 12772928 VSRBWBDGCSBHIW-UHFFFAOYSA-N 484.379 4.034 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 12789288 OCRWOQGHAQLVBF-HSZRJFAPSA-N 456.608 4.076 0 40 JIAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12983822 CQHURTASVAEWPS-UHFFFAOYSA-N 492.623 4.049 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2C[C@@H]2CCCO2)cc1 13016374 BXJLHJWNKJISOZ-GMAHTHKFSA-N 478.618 4.419 0 40 JIAB CCc1ccc(C(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 13041372 OLTXFZRDVBGRIW-LFIBNONCSA-N 455.576 4.253 0 40 JIAB O=C(CSc1nc2ccccc2s1)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 13072047 OCLSWCWUOBVWHZ-UHFFFAOYSA-N 498.649 4.115 0 40 JIAB O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)NC1CC1 13097047 WVQFDUDCWSRXRK-NYRSABAFSA-N 489.410 4.185 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495457 DFMNDHCYDBWBJE-GMAHTHKFSA-N 450.587 4.070 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498706 XMZUERUAKHXHCS-QFIPXVFZSA-N 464.570 4.271 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1 13506917 BXVXOANTRNDBAV-AREMUKBSSA-N 491.563 4.286 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 13647394 OBRCAANGHULIIK-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 13671580 DLQWSUBVOJOPSA-CYBMUJFWSA-N 473.378 4.272 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1C 13672161 ZPJYGXQSJGBNEI-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)NC4CC(C)(C)NC(C)(C)C4)c(C)c13)CCC(C)(C)O2 13726983 GRIMGHUUKFPBAZ-UHFFFAOYSA-N 470.610 4.182 0 40 JIAB COc1cccc(-n2nc(C)c(CCC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2C)c1 14170865 DQLGDQZROFOQLF-UHFFFAOYSA-N 466.626 4.072 0 40 JIAB C[C@@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 14184927 KKNBFGSRDHIZGZ-GOSISDBHSA-N 457.530 4.148 0 40 JIAB O=S(=O)(NCCSCc1ccc(Br)cc1)c1ccc(Br)cc1 14186355 SGLGEJUYTCZUBU-UHFFFAOYSA-N 465.232 4.423 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 15618387 UHNBQAPYXAGNPR-MRUHUIDDSA-N 473.620 4.080 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCn1c(=O)oc2ccccc21 15950206 CDMQDMIYJFIPBI-UHFFFAOYSA-N 475.501 4.283 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 15989290 ZWIHFEGCATXRJI-QUMGSSFMSA-N 479.536 4.158 0 40 JIAB O=C(OCC(=O)c1ccccc1Cl)c1cccc(C(=O)OCC(=O)c2ccccc2Cl)n1 16449202 JYAOQULYMLPKJF-UHFFFAOYSA-N 472.280 4.468 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 16742111 OSXHHJDVOVQVNV-HSZRJFAPSA-N 473.456 4.473 0 40 JIAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18043350 XDQFJJPVPZJBNG-ZNZIZOMTSA-N 488.540 4.380 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 20010029 ILUOIZGJQKYQMF-XZOQPEGZSA-N 499.032 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2OC)cc1C 20014505 TWTZKXWMCPNCBQ-OAQYLSRUSA-N 496.629 4.123 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 20020099 TWRJWOKSWHBNJQ-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 20044064 OUDWYJKPDOKTIK-JOCHJYFZSA-N 484.549 4.060 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2)cc1 20044454 JXAIBSXVKBJPBB-XZOQPEGZSA-N 470.978 4.081 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 20233591 GRFCQYJUKNDKIN-UHFFFAOYSA-N 466.603 4.373 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 20455366 ASEHDXDJTJUSMS-LJQANCHMSA-N 498.601 4.175 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 20491511 KAHDHTHVVMIRCR-GBXCKJPGSA-N 474.623 4.008 0 40 JIAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1ccc(OCc2ccccc2)cc1 20636843 QCJSNZGQLVIIDL-CLJLJLNGSA-N 483.568 4.030 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20676016 RYMOVXUXRLKWIZ-PKTZIBPZSA-N 465.550 4.359 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(F)cc2)CC1 21577460 QAOOYWZBLHAROI-UHFFFAOYSA-N 462.978 4.055 0 40 JIAB CN(C(=O)COC(=O)Cc1csc(-c2ccccn2)n1)[C@@]1(c2ccccc2Cl)CCCCC1=O 21736850 QWWGTDXHMUECFJ-RUZDIDTESA-N 498.004 4.441 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)ccc1C 22052414 WJYDMAPJBIDHFS-FQEVSTJZSA-N 472.607 4.014 0 40 JIAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3ccccn3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22755177 AMOLBLQKYSFKCI-ZWENWEHFSA-N 495.601 4.259 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)c(C)n2n1 23174878 MUOYBOQNAJYQRJ-HXUWFJFHSA-N 473.046 4.002 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nnnn32)cc(Br)c1O 28250567 YBAOOQRGKCVPDE-LJQANCHMSA-N 499.369 4.084 0 40 JIAB COC(=O)c1cccc(NC(=O)COc2ccc(-c3nc(-c4ccc(OC)cc4)no3)cc2)c1 32578520 HEZNJVKYXWPRLC-UHFFFAOYSA-N 459.458 4.216 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026343 XOOFBNXTJHAQLK-UHFFFAOYSA-N 487.990 4.450 0 40 JIAB CCCn1c(SCC(=O)NCc2ccc(OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273890 QAPYOTMHUJHNDU-UHFFFAOYSA-N 476.602 4.229 0 40 JIAB CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccc(C)c(C)c3)nn12)c1ccccc1 33309604 DEWMYIIEMLASJS-UHFFFAOYSA-N 456.594 4.374 0 40 JIAB Cc1cc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)ccc1Br 33325479 KHKVIFJNDBSGJE-CQSZACIVSA-N 480.409 4.294 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35852045 PHNKIEJBFCVDLE-UNNNGVNHSA-N 490.774 4.386 0 40 JIAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)n1N 36213817 OIXGSFAJXWBRRC-VXGBXAGGSA-N 466.394 4.332 0 40 JIAB CSc1ncc(C(=O)OCC(=O)N(C)Cc2ccc(Cl)s2)n1-c1ccc(F)cc1 36772231 YITPOZFKPQEDTH-UHFFFAOYSA-N 453.948 4.264 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4cc(C)cc(C)c4)c(=O)c4ccccc43)n2)cc1OC 38487297 DLSIHVHCNFTYQT-UHFFFAOYSA-N 498.539 4.275 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)cc2)cc1 39773584 PBJUMKGTUTVZHB-UHFFFAOYSA-N 497.592 4.486 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399531 NCECVQOGDUEMDQ-CQSZACIVSA-N 488.331 4.284 0 40 JIAB CCOc1ccc(NC(=O)CCNC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1 46086727 WCWYRDHMJWPCGG-OAQYLSRUSA-N 459.974 4.028 0 40 JIAB CN(C[C@H]1CCCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)C1)C(=O)OC(C)(C)C 48326269 XCHSCNOAELNARO-ISKFKSNPSA-N 479.621 4.133 0 40 JIAB Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1 54201008 ZXJITJQSGFYONZ-NRFANRHFSA-N 473.392 4.286 0 40 JIAB CCOc1cc2c(c3[nH]c(C(=O)Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)cc13)O[C@@H](C)C2 58161602 JBDXRBVNJXSOCZ-AWEZNQCLSA-N 471.579 4.219 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 58439223 BYXAPPVJYXYBDU-UHFFFAOYSA-N 455.393 4.453 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(OC(F)F)cc1 69437246 DDQFPAFSQPQSIP-GOSISDBHSA-N 452.885 4.213 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(OC)c(O)c2)cc1 85877389 GDSMBUXQZXCNTB-MRXNPFEDSA-N 460.438 4.329 0 40 JIAB biogenic O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccccn2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111758 FKOWVRYWGGBBMG-RXVVDRJESA-N 483.446 4.189 0 40 JIAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 96401974 APAJVYXIVXIFNO-PIDGTXNJSA-N 464.974 4.117 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 106536060 QPQFCBGRFQUYRQ-OLKYXYMISA-N 484.533 4.072 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 108027470 JQNJQMIDOTXKSO-XMMPIXPASA-N 493.585 4.158 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC 108897361 GZSMURFRUMXOSK-VDNWNZSNSA-N 472.607 4.449 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSCc3ccco3)c2)cc1 215693459 VBYOXPJCMWGPKJ-UHFFFAOYSA-N 469.515 4.208 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1 222668448 PRMLVNDHYICMJG-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4cc(C)ccc4OC)cc32)cc1 222981807 XVUHWTKSNWWMLF-UHFFFAOYSA-N 452.532 4.016 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224038066 BAMQKJQBAUIOSY-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccccc1Cl 224670196 LTMLTJRCVMJHIS-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 224756124 IFUITQLOTNTJTB-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2cccc(OC)c2)cc1)S(C)(=O)=O 224845346 CYUVKIVBRSMVCZ-UHFFFAOYSA-N 496.629 4.341 0 40 JIAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(C)cc2C)S(C)(=O)=O)cc1 224883573 PLCJUPHREMEJQB-UHFFFAOYSA-N 460.640 4.387 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 225030654 VLBMRFJOQRKVMN-HNNXBMFYSA-N 497.817 4.433 0 40 JIAB COc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1 225511918 NVYSVRWDFSTQNA-FTJBHMTQSA-N 483.597 4.492 0 40 JIAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994200 NVNFZJTVMNMPQM-KDURUIRLSA-N 453.656 4.302 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 226046435 FHQDVSCNKBFUOI-UHFFFAOYSA-N 483.403 4.498 0 40 JIAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(OC)cc4OC(C)(C)[C@H]3C[C@@H]2C1 257200377 ADACMFWOFQKBJX-GWGVIPHVSA-N 488.625 4.464 0 40 JIAB C[C@]12C[C@@H](c3ccccc3)C[C@](CO)(CC[C@@H](NC(=O)c3ccc(C(F)(F)F)cc3)[C@@H]1O)O2 257229718 FZFSARHVDXFOBS-FOJUDVCRSA-N 463.496 4.043 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)n1 257341666 ZLIOOUNMHRHTEM-IBGZPJMESA-N 453.546 4.316 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OCC 260890310 BUPPDXNXTHSSJI-CTNGQTDRSA-N 474.623 4.071 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408581730 UCZUBXJSSQCCKY-LBPRGKRZSA-N 491.773 4.294 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 408626189 USYAIQVGGGKHPO-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 408629596 DZCPHTLOXCQMDH-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408651123 MZJDUNOMBIBSAX-ILZDJORESA-N 452.938 4.310 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 409142951 MDWVCIDPPUHWBW-INIZCTEOSA-N 474.966 4.406 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N1CCc3[nH]c4ccc(Cl)cc4c3C1)C=C2 524732203 IDVLRJTWWHRYEE-UHFFFAOYSA-N 479.964 4.169 0 40 JIAB biogenic COCCN(Cc1ccc(OCCCO)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 585269942 QKJPPRRIQHDFHE-QHCPKHFHSA-N 462.590 4.065 0 40 JIAB Cc1cccnc1-n1cccc1CN1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1 643569373 FKSCBFPJUFCHBK-UHFFFAOYSA-N 483.572 4.335 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCC(O)CC3)cc2Cc2cccc(c2)C1 643579612 CZVWAKNEPXRHAN-UHFFFAOYSA-N 480.649 4.131 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc(C(=O)N2CCCCC2)c1C 676540 OUOJYWMBOQWLKR-UHFFFAOYSA-N 450.944 4.140 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 713921 SOEBERCJCTWLMN-SIAIGSQXSA-N 467.521 4.059 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2c1 918447 ZLMTXHWLQOKWJW-UHFFFAOYSA-N 466.534 4.109 0 40 JIAB Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2Cl)ccc1-n1cnnn1 934078 PWRVSFWVDYHKPU-UHFFFAOYSA-N 453.955 4.015 0 40 JIAB Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 1373357 HWJAEPHLTKPNII-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374391 KUGWLLZEIYFDEW-JOCHJYFZSA-N 464.570 4.415 0 40 JIAB O=C1NC(c2cc(I)ccc2Cl)=N/C1=C/c1cc2c(cc1Cl)OCO2 1436433 JEDRFGVFDHKAQE-QLKAYGNNSA-N 487.080 4.244 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1C[C@@H](C)C[C@H](C)C1 2214981 RTFXAOMLPGDHGW-KBPBESRZSA-N 450.377 4.414 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 2400326 BGWIDBFMIFAPOK-UHFFFAOYSA-N 464.547 4.102 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)s1 2403757 XKXPWKZLZCNERZ-IBGZPJMESA-N 461.499 4.052 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)OCc1ccccc1 2496944 HGCMWHIFCASRKX-UHFFFAOYSA-N 489.416 4.479 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(C)cs3)c2)cc1Cl 2619788 ZVIROAATNGAXAV-UHFFFAOYSA-N 481.983 4.200 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)s1 3211828 DJWOWQFBYXQJLN-UHFFFAOYSA-N 474.560 4.295 0 40 JIAB O=C(CN(CC(=O)Nc1ccc(F)c(F)c1)Cc1ccc2c(c1)OCO2)Nc1ccc(F)c(F)c1 3289241 SJQFMXRMPOXAON-UHFFFAOYSA-N 489.425 4.051 0 40 JIAB COc1ccc(-c2nc(CC(C)=O)nc(SCC(=O)Nc3cccc(Cl)c3)n2)cc1OC 3410041 XFQIFDNMDWXFQF-UHFFFAOYSA-N 472.954 4.072 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)cc1 3442843 BSGNQQLLMFWYGH-UHFFFAOYSA-N 482.558 4.339 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)cc1OC 6150464 TYKFVEUZZUTEOO-UHFFFAOYSA-N 467.529 4.146 0 40 JIAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc2c(c1)OCO2)Nc1ccc(F)cc1 8599844 GLKARHJTUBAFNS-FQEVSTJZSA-N 479.439 4.060 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)cc3)cs2)c1 8850110 RKJDVLQBQCJQOP-UHFFFAOYSA-N 458.540 4.153 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)C1CCCC1 9097327 UXTUADRCVWGRPV-UHFFFAOYSA-N 463.987 4.106 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc2c(s1)CCCC2 9128159 KIHOJEIBGJGEEF-UHFFFAOYSA-N 488.606 4.056 0 40 JIAB COc1ccc(NC(=O)[C@H](C)n2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1 9191402 VXDJCKPEPVCWBZ-ZDUSSCGKSA-N 464.547 4.066 0 40 JIAB CN1CC(=O)N(CC(=O)Nc2cc(Oc3ccc(Br)cc3)ccc2C(F)(F)F)C1=O 9222484 PMQOLJNZLTUYCG-UHFFFAOYSA-N 486.244 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)c1ccc(CS(C)(=O)=O)cc1 9223650 WCQGEHLVMHYNRM-UHFFFAOYSA-N 493.006 4.246 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)CC1=O 9224161 KVBHAFVTOXLFCH-IBGZPJMESA-N 493.585 4.050 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccccc2)CC1 9331303 QIJASWQODIEEAB-UHFFFAOYSA-N 482.581 4.026 0 40 JIAB CCOC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9359150 SIQCUWZAXQJUQD-MNGFJMBLSA-N 482.511 4.362 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9367440 HIWFTRMSVZPTLA-QGZVFWFLSA-N 482.558 4.148 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(OCc2ccccc2)c1 9591183 GPBXRPPFRNGGDZ-UHFFFAOYSA-N 460.515 4.109 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1ncnc2sc(-c3ccccc3)cc12 9634941 BVPYTFBQKWFQQL-UHFFFAOYSA-N 453.570 4.295 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)Cn3cnc4c(oc5ccccc54)c3=O)c2cc1Cl 9960000 IBQWBKOCFAUMKY-UHFFFAOYSA-N 464.861 4.208 0 40 JIAB CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(Cl)cc4Cl)c3)nn2)CC1 10186600 HOVUEWSGLRURJL-UHFFFAOYSA-N 472.376 4.220 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10336682 UZMNDNUZZKFRJS-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB COc1cccc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)c1OC 10353062 VQHSUYOJVDUAAR-OAQYLSRUSA-N 464.547 4.349 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc2ccccc2n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 10398255 CSXQJGUILUXANB-MJGOQNOKSA-N 463.669 4.448 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)ccc1Cl 10503898 DOTSUGUSQBAXHE-KRWDZBQOSA-N 475.014 4.267 0 40 JIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10661153 UTKCLHOXBWEYTM-UHFFFAOYSA-N 484.965 4.237 0 40 JIAB COCCCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 11055267 MBRINGFIADGIOH-UHFFFAOYSA-N 459.395 4.276 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 12133536 QEYVNBUWNMLPAE-ABVOBTCJSA-N 465.667 4.429 0 40 JIAB CN(Cc1ccccc1)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 12136514 DESMXAZMKWPIKD-UHFFFAOYSA-N 453.587 4.143 0 40 JIAB Fc1cccc(-n2c(SCCCc3nc(-c4ccccc4)no3)nnc2N2CCOCC2)c1 12563707 QQZOFLOOMQPTEN-UHFFFAOYSA-N 466.542 4.018 0 40 JIAB Cc1sc2nc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)n(C3CCCC3)c(=O)c2c1C 12747267 CJXWSLFDEYUSAE-CYBMUJFWSA-N 450.630 4.295 0 40 JIAB Cc1ccc(CCC2CCN(CC(=O)Nc3c(Cl)cc(S(N)(=O)=O)cc3Cl)CC2)cc1 12748703 QSKYXHQIGDFASK-UHFFFAOYSA-N 484.449 4.233 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nc2c1 12765789 QRTQYUMRARQPER-DYESRHJHSA-N 471.623 4.112 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)[C@H]2COc3ccccc3O2)nc1C 12795348 URBOMJVLYOEGQW-LJQANCHMSA-N 456.495 4.141 0 40 JIAB CCOc1ccc(NC(=O)COc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N(CC)CC 12798711 ZYQDBJPAMOBIEY-UHFFFAOYSA-N 474.501 4.152 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NCCN(C(C)C)C(C)C)c2)c1 12803166 GIEJZKINRQPLAE-UHFFFAOYSA-N 496.471 4.407 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(C)c1C)C(=O)C(C)(C)O2 12876029 UWANYAJYGLDLSE-UHFFFAOYSA-N 451.567 4.365 0 40 JIAB C/C=C/c1ccc(OC[C@H](O)Cn2nc(-c3ccccc3)c(-c3ccccc3)nc2=O)c(OC)c1 12944014 DCWATHNQGLBGSF-WZHTZEMWSA-N 469.541 4.454 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)c(C)c1C 13010176 IOGCCZKNBXIWRF-UHFFFAOYSA-N 478.578 4.449 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13023727 NEFKGEUZJXVRLD-SANMLTNESA-N 484.604 4.210 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063853 LQHDKOXUVPPQMJ-UPVQGACJSA-N 464.614 4.288 0 40 JIAB CC(=O)O[C@@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)c1ccccc1 13084324 PHOPBNPVEWANBA-JOCHJYFZSA-N 461.543 4.352 0 40 JIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc21 13163845 RAIGXTLWKQHQOX-RUZDIDTESA-N 498.535 4.360 0 40 JIAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)c1 13503841 QZCVCONZYDEIQM-SANMLTNESA-N 492.624 4.116 0 40 JIAB CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cc(F)ccc1OC 13581214 HWMVDNLBSBPWRS-UHFFFAOYSA-N 458.511 4.276 0 40 JIAB COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)NCCc1ccccc1 13581843 PGWGXQOAVUZADR-UHFFFAOYSA-N 478.492 4.487 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 13670830 TYMQWWKKVIZUEJ-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)n1 18163283 QFMMVEPTDTUFHG-GOSISDBHSA-N 456.955 4.439 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 18204401 ZDTRZFKDGOQDCM-OAHLLOKOSA-N 466.987 4.023 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1Cl 19868371 AFQQOZYGVCOWCP-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB CCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1cc(OC)cc(OC)c1 19928884 VKMKJHJGCJXCCG-UHFFFAOYSA-N 483.550 4.342 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20011479 GUHTVJSKGJJBPX-OAQYLSRUSA-N 466.603 4.380 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Br)c3)CC2)cc1 20018333 KTRODTDJOGIJTG-MRXNPFEDSA-N 495.439 4.126 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 20083540 XTRZCGJOMLDUEF-AREMUKBSSA-N 499.663 4.415 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc23)cc1 20573936 WJDXRVVQXHTOOB-AREMUKBSSA-N 457.555 4.222 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1Cl 22269525 HBECJRSCDLUJCZ-OAQYLSRUSA-N 476.957 4.406 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OCC)cc1 22271560 IEMXULQRIZDXTA-HSZRJFAPSA-N 468.575 4.012 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1S(=O)(=O)Nc1ccccc1 22522801 RDCAPBYKBGDNBP-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1C 22539955 PYDFTZNRSVPBCG-LEWJYISDSA-N 458.624 4.207 0 40 JIAB C[C@H](c1nc2ccccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 24572746 AQTSZWCQPLKERD-MRXNPFEDSA-N 451.983 4.379 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4ccnc4)nc3)[C@H]2c2ccccc2OC)cc1 24749884 LGXXHVAHQPYIKO-YIXXDRMTSA-N 497.555 4.408 0 40 JIAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 25357438 TZJITVMGJHWZPA-RUZDIDTESA-N 495.560 4.362 0 40 JIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccc(-n2c(C)nc4ccccc4c2=O)cc1)CC3 25453057 LNKCYPIUIOQVPD-UHFFFAOYSA-N 492.535 4.161 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)[C@H](C)C(=O)Nc1cccc2ncccc12 26357971 IFZJYEKGSVLIMO-OAHLLOKOSA-N 455.356 4.203 0 40 JIAB CCCOc1ccc(CN(C(=O)Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1 28228311 WGWJSQCVIUCCSG-QHCPKHFHSA-N 451.588 4.387 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1 32978358 VPQATJZOYNGUTE-HXUWFJFHSA-N 498.048 4.338 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)NCc3ccccc3)c2)o1 33265024 APRWFYGLLCYBIC-UHFFFAOYSA-N 460.559 4.112 0 40 JIAB Cc1ccc(Cn2c(SCc3nc(-c4cccs4)no3)nc3cc4c(cc3c2=O)OCO4)o1 33279854 WKBSFLSDKDFPGJ-UHFFFAOYSA-N 480.527 4.479 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccccc1 35372842 APRDBJDJEBXKMW-UHFFFAOYSA-N 456.999 4.344 0 40 JIAB O=C(NCC[C@H]1CCCCN1S(=O)(=O)c1cccs1)C1(c2cccs2)CCCC1 38561820 CAWHXCVSPJQJAN-QGZVFWFLSA-N 452.667 4.371 0 40 JIAB O=C(CSc1nc2ccccc2c2nc(-c3cccnc3)nn12)N1N=CC[C@@H]1c1ccccc1 38784233 WBTFMSBVRUNGAH-OAQYLSRUSA-N 465.542 4.391 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1ccccc1Cl 57486419 TWZUZMOIHXJDAJ-UHFFFAOYSA-N 460.342 4.219 0 40 JIAB CCOc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 59444160 HTLSFBRWCWCHDU-UHFFFAOYSA-N 452.576 4.266 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)Oc3ccccc32)cc1 64986318 RCSPTEQURFBXTF-OAQYLSRUSA-N 492.475 4.309 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ccn3n2)cc1 72333366 CKXAAKBBVYZUOU-UHFFFAOYSA-N 492.333 4.423 0 40 JIAB Cc1sc2nc(C(F)(F)F)nc(N3CCC(NS(=O)(=O)c4ccccc4)CC3)c2c1C 95948996 FVDFOIHUDMSPKQ-UHFFFAOYSA-N 470.542 4.274 0 40 JIAB c1ccc2sc(N3CN(CCCN4CCOCC4)CN(c4nc5ccccc5s4)C3)nc2c1 96300012 WBNRVUQZCXTILM-UHFFFAOYSA-N 480.663 4.129 0 40 JIAB C[C@@H](CSc1ccc(F)cc1)Cn1c(Sc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 96306463 APOBHVWAEOASHS-CYBMUJFWSA-N 474.558 4.281 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1CC 101164237 UUKQFNNJWRVTTM-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C(/NCc1ccccc1Cl)Nc1ccccc1 101382519 GMHFZOBIDZWHDU-MRCUWXFGSA-N 464.884 4.175 0 40 JIAB CC(C)CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104137694 ZSYKLRRYERDEJG-SVSUNVRHSA-N 455.980 4.411 0 40 JIAB CCOC(=O)c1ccccc1N1C(=O)[C@@H]2Sc3[nH]c(=O)sc3[C@H](/C=C/c3ccccc3)[C@@H]2C1=O 105396149 ACHCBYBCHFOCKE-KFCKTGINSA-N 492.578 4.074 0 40 JIAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1Cl 138826295 SRNGOBJNWQDTAS-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCO2 222487988 JLLAGZPFVPBZBU-QHCPKHFHSA-N 478.976 4.387 0 40 JIAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222851156 DMAWBXKRFTXHAB-FQEVSTJZSA-N 450.966 4.495 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223277778 HSNRGKAHXCGTAV-SFTDATJTSA-N 459.541 4.425 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c(C)c1 223472062 VCRLDABEIHPTKS-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223575232 LGFWWYLQQHFCSB-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)c1 223748527 YZLSNHVVOUNVNE-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCCN1CCOCC1 224160979 AAEGLDNFYOOZTE-FTJBHMTQSA-N 475.662 4.399 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224655112 UBHJDRGKYJTSAV-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CSc1cccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224805695 HEPIVMPTPMDNKQ-UHFFFAOYSA-N 484.643 4.321 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 224809247 JSNUSMSWIOOXMU-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(F)cc1)c1ccccc1-c1ccccc1 224903540 DZNIIQHTEBAXFJ-UHFFFAOYSA-N 470.566 4.234 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225027819 DAZYCYYMZGBSBW-RUZDIDTESA-N 489.616 4.319 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225693923 BOHZOFTVGHPDLU-KRWDZBQOSA-N 477.399 4.026 0 40 JIAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 225819281 OQNBSRIBKHNFCP-UHFFFAOYSA-N 480.612 4.259 0 40 JIAB CCc1cccc(NC(=O)Cn2nc(NC)c(-c3nc(-c4ccc(Cl)cc4)no3)c2N)c1 252536423 INKGSKABOMNYAX-UHFFFAOYSA-N 451.918 4.079 0 40 JIAB Cc1ccsc1CN1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 306140868 VFWRFHLWCYTSLY-WNCULLNHSA-N 475.662 4.433 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(F)c(Cl)c1 408547546 ZQSWGHULJOCSFH-UHFFFAOYSA-N 483.389 4.087 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 408584591 RTGKELNBCWYPIM-UHFFFAOYSA-N 478.614 4.454 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)cc2)cc1 408584838 VTPIGBDHGGLPTC-UHFFFAOYSA-N 460.596 4.494 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408594747 OYRCNRBSXDPIPQ-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cc(OC)ccc3OC)S(C)(=O)=O)ccc21 408626866 XYENUDDZGRLNLG-UHFFFAOYSA-N 481.574 4.236 0 40 JIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)c(N(C)C)o3)C(=O)O)o2)c1 408632140 HPCLBNRLEOPRLJ-DHDCSXOGSA-N 496.339 4.393 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 408662420 IBNUWTCIGLEMBS-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB Cc1ccc(CSCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 408695731 XXKKVKAUFNQZED-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 409054023 LVFMYGYDFZYWHN-UHFFFAOYSA-N 490.940 4.095 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 409160402 YDQWRGDEMXWLSU-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)c1)[C@H]1Cc2ccccc2O1 518654017 UHSRALUWWVTGHP-MUUNZHRXSA-N 481.596 4.292 0 40 JIAB CC(C)N(CCOc1ccc(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)cc3)C2)cc1)C(C)C 585281643 NTDQKKJWWNQYQK-SVBPBHIXSA-N 491.072 4.214 0 40 JIAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1cc(OC)no1)CCOCCO2 643573455 FGZZREUGIJPKRO-UHFFFAOYSA-N 464.562 4.207 0 40 JIAB O=C(NCc1ccccc1)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1372484 XFOFJWZNGDCJQD-MHZLTWQESA-N 497.530 4.250 0 40 JIAB C[C@H](Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1)C(=O)Nc1ccccc1 1785346 QZOMAGBGRIZGGD-HNNXBMFYSA-N 463.559 4.384 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 2153159 FDHYCYKOWBFTDE-ISKFKSNPSA-N 451.482 4.437 0 40 JIAB biogenic O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)sc2nc(-c3ccc(F)cc3)nn12 2221018 CWOWDUWOODZJNF-JCMHNJIXSA-N 465.513 4.358 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 2461703 OVBZUGSIIUZNMM-QHCPKHFHSA-N 475.932 4.049 0 40 JIAB CCn1cc(CN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@H]2CC(=O)Nc2cccc(C)c2)cn1 2797348 SURGNFSNKVPNIO-OAQYLSRUSA-N 482.009 4.396 0 40 JIAB O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1 2967594 LKENQCHADBQIHZ-OAQYLSRUSA-N 476.533 4.407 0 40 JIAB COc1ccc(C(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(OC)c(OC)c2)cc1OC 3183824 OPPWVBPGCZCJBH-UHFFFAOYSA-N 477.966 4.442 0 40 JIAB COc1cc(C(=O)COC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC 3262245 CECSXHBLRYCGPB-UHFFFAOYSA-N 463.697 4.478 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)N4CCc5ccccc5C4)cc3C2=O)c1 3351968 IXXGJJKGSAPUGN-LJQANCHMSA-N 482.536 4.234 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)c1 3374000 AOBDJYZWKQKVPE-UHFFFAOYSA-N 464.616 4.486 0 40 JIAB O=S(=O)(c1cccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1)N1CCOCC1 3403953 QPRMGCSWWCWPAN-UHFFFAOYSA-N 492.626 4.248 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)c3ccc4c(c3)OCO4)nc2s1 3448874 ZDNYWCPTURSIMK-UHFFFAOYSA-N 454.529 4.365 0 40 JIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)c1ccccc1SCC(=O)N1CCCC1 3532249 NRQOIJKGGWZXJY-UHFFFAOYSA-N 463.555 4.353 0 40 JIAB C[C@@H]1O[C@H]2CO[C@@H](C)O[C@H]2[C@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 5125089 MPAOREHJUQGFTJ-XEHFQQOVSA-N 476.569 4.247 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2Cl)CC1 5946033 GPNQUMHPEQDVKO-UHFFFAOYSA-N 462.978 4.055 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccccc3OC)cc2c1 6078351 OCRIEYQDRNOLHX-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB CC[C@H](C)NC(=O)c1c(N)n(-c2ccc(I)cc2)c2nc3ccccc3nc12 6150522 IJLKEBPPTYNJOD-LBPRGKRZSA-N 485.329 4.289 0 40 JIAB COc1cccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)c1 6267897 QYPGVTVSVYPGEJ-UHFFFAOYSA-N 499.614 4.178 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 6283109 XSYXMKVMYPWCEZ-UWJYYQICSA-N 481.618 4.162 0 40 JIAB COc1ccc(C(=O)CC2=N[C@@H]3NN(c4ccccc4)C(=O)C3=C2CC(=O)c2ccc(OC)cc2)cc1 8655757 RIWNLBPCXLAPHA-MUUNZHRXSA-N 495.535 4.178 0 40 JIAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 8683926 CBIHPHYQDPYWNF-UHFFFAOYSA-N 458.561 4.115 0 40 JIAB O=C1N[C@H](c2c(F)cccc2Cl)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)N1 8767056 XVNBYWYFFIBRGH-JJRVBVJISA-N 451.203 4.079 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(F)cc1 8897907 DVKVXELOMHZXHM-UHFFFAOYSA-N 486.956 4.161 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cc(O)ccc2Br)N3)C1 8920784 KRDLOBBRKWHICZ-OAHLLOKOSA-N 452.330 4.160 0 40 JIAB CCN(CC)C(=O)[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 8988594 ACTKYDAMLMERMN-SIKLNZKXSA-N 451.592 4.277 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1 9288739 UMGRFMWTIQYTJC-OAHLLOKOSA-N 456.955 4.173 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4ccc(Br)cc4)nn23)cc1 9415144 UBRWAOFUNDQZNH-UHFFFAOYSA-N 470.352 4.293 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnc(C2CCCCC2)n1N 9441473 QRKQBYACLZWXJI-UHFFFAOYSA-N 451.618 4.132 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)N1CCCc2ccccc21 9472393 SADBFVISBWIIFA-UHFFFAOYSA-N 485.565 4.245 0 40 JIAB O=C(COc1ccccc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F 9507408 YXPABQFXYGIYMG-UHFFFAOYSA-N 486.512 4.210 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)cc1 9587933 HURQSRZWOILLBB-OAQYLSRUSA-N 483.659 4.384 0 40 JIAB COc1cc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc3ccccc32)ccc1OC(F)F 9589419 QFLWAAMZYMPOJF-SFHVURJKSA-N 483.500 4.481 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 9592269 QZOFSVSVCRJEQO-IBGZPJMESA-N 476.510 4.417 0 40 JIAB Cc1ccc2c(COC(=O)[C@@H](NC(=O)c3ccccc3Br)C(C)C)cc(=O)oc2c1 9664062 MDCVLOMBJKZAQC-NRFANRHFSA-N 472.335 4.362 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@@H](C)c4cc5ccccc5o4)C3=O)ccc2c1 9728965 TWEVRWUUDPSBOE-RKOGDMNLSA-N 471.513 4.239 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3CN(C)C)cc2)cc1C 9917432 AMCXDOUTSQXANV-UHFFFAOYSA-N 451.592 4.096 0 40 JIAB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 9971776 BLBFKSUCPQZHIQ-DEOSSOPVSA-N 474.561 4.282 0 40 JIAB COc1cccc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)c1OC 10353063 VQHSUYOJVDUAAR-NRFANRHFSA-N 464.547 4.349 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 12541636 SKWBEABSNUVSRD-UHFFFAOYSA-N 486.493 4.316 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 12619827 IOCVWRUGWPKBAJ-KURKYZTESA-N 453.612 4.487 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)C(=O)NC1CCCC1)c1cnc2ccccc2c1 12641092 GHTJKABXYTVTRX-XMMPIXPASA-N 490.579 4.422 0 40 JIAB Cc1c(C(=O)O)sc2nc(CSc3ncnc4sc5c(c34)CC[C@H](C)C5)[nH]c(=O)c12 12749638 KKYIMYOSSKZMGI-QMMMGPOBSA-N 458.590 4.413 0 40 JIAB COc1cccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 13030461 GFORGCSMJGJGCG-HHHXNRCGSA-N 485.588 4.377 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13032466 YRIUMDKPOWMYNC-RUZDIDTESA-N 473.577 4.408 0 40 JIAB C[C@@H]1CCCCN1C(=O)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 13150324 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455.562 4.133 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 14180483 YTSKSKNAUJWWBU-UHFFFAOYSA-N 480.634 4.157 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2nnc(C)n2C2CC2)c1C(=O)N1CCOCC1 14182768 XXYYIQXPCZALNO-UHFFFAOYSA-N 497.646 4.162 0 40 JIAB O=C(CN1CCC(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O 15981847 ZHQNYRGMSLGSRG-QJOMJCCJSA-N 498.048 4.447 0 40 JIAB CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OC(=O)c1ccccc1I 16688808 RROQBOJUYACKBM-YBEGLDIGSA-N 494.310 4.048 0 40 JIAB COc1ccc(C)cc1NC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 17026415 NZNDTVRPPIGTSD-IBGZPJMESA-N 490.585 4.336 0 40 JIAB COc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 17167482 AVWAARJGOXGXKN-OJJQZRKESA-N 452.510 4.079 0 40 JIAB COc1cc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc(OC)c1OCc1ccccc1 18047187 ZXDOWXGFXOXAQF-XMMPIXPASA-N 494.563 4.225 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)cc2c1 19220846 QFDKOZNMPDQFBL-RUZDIDTESA-N 454.578 4.476 0 40 JIAB COc1cccc(Nc2nc(N)nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)c1 19899192 SDVPAEHKXUGIMR-UHFFFAOYSA-N 481.604 4.113 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 20014598 WVQQJBXSLUTLPB-UHFFFAOYSA-N 454.392 4.374 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 20020511 PWYXSXPSJWFCST-UHFFFAOYSA-N 480.464 4.321 0 40 JIAB O=C(Cc1ccccc1)Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2 20096409 RZHBNYADPYPDNL-UHFFFAOYSA-N 499.304 4.475 0 40 JIAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 20109171 VSHZHADZKDASTE-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 20492423 BJBLSFNKWBTCEL-RUZDIDTESA-N 461.543 4.433 0 40 JIAB COc1ccc(CNC(=O)Cn2nc3c4cc(F)ccc4n(Cc4cccc(C)c4)cc-3c2=O)cc1 20937164 UQEHASAXTZGLRS-UHFFFAOYSA-N 484.531 4.124 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1Cl 22539638 QSETZDXOXQQNHN-ZHRRBRCNSA-N 490.984 4.255 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccccc1F 23108890 WWYTWFBGOYHEJO-UHFFFAOYSA-N 469.567 4.350 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)cc3F)c12 23128268 HXOSJTLIYSLPGS-AWEZNQCLSA-N 488.541 4.358 0 40 JIAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3OC)n2CC)n1 23553859 YITQIDGWKQMPRY-UHFFFAOYSA-N 462.583 4.339 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(N4CCCC4=O)c3)CC2)c1C 23880985 NAGGESQEDFKSKC-UHFFFAOYSA-N 483.634 4.086 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4ccc(Cl)cc4)c23)C1 25664698 ABLILIPGSMCFAN-CQSZACIVSA-N 493.054 4.103 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n2)cc1 29114126 VCOUQWKOKIYEIN-UHFFFAOYSA-N 455.483 4.382 0 40 JIAB O=C(Nc1ccc(Br)cc1F)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955414 LJRJVADHTYGMDO-UHFFFAOYSA-N 459.319 4.489 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32574476 VFIWGBPJWYYDDJ-FQEVSTJZSA-N 450.564 4.193 0 40 JIAB Cc1ccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c(C)c1 32640009 SMCOMKJZWMRICC-MOPGFXCFSA-N 498.457 4.324 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)c1 32675463 BMLOEELZWMKFKH-UHFFFAOYSA-N 483.565 4.426 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1Cl 33326588 XFOJYDQILDJYHD-SFHVURJKSA-N 489.999 4.043 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccc(F)cc1 33529792 YPKHPDXFDIHXOX-NDENLUEZSA-N 494.475 4.276 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)Cc2ccccc2)c1 33730695 SRTZTRYNBPPKIU-UHFFFAOYSA-N 486.615 4.255 0 40 JIAB CS(=O)(=O)N1CC[C@@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)Oc2ccc(Cl)cc21 38850712 QIOODLYRPHCFAT-QHCPKHFHSA-N 486.977 4.475 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)c(Cl)c2)cc1 44901456 ANZKSVYKBJXXPJ-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)N[C@H]1CCc2ccccc21 51357628 MXEUGXQSXARNBP-QHCPKHFHSA-N 459.546 4.480 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cccc(OC)c2)c1 57222788 NEZOETVRPZQTKY-UHFFFAOYSA-N 459.546 4.056 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985987 UCEGUEULIGCQSI-XMMPIXPASA-N 466.559 4.297 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)c1 67218286 IGWOOTTUURNAQK-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB Cc1ccc(NC(=O)NC2(c3ccc(Br)cc3)CCC2)c(OCC(=O)N(C)C)c1 69535978 RIDCZDLVKNBECF-UHFFFAOYSA-N 460.372 4.425 0 40 JIAB O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1 71831434 POVAFLLSDYCWES-UHFFFAOYSA-N 472.593 4.171 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 100399114 ASEBZKKFJKZQKM-YESOXSADSA-N 486.568 4.272 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc1)n2C 100815438 GBKBSUADNQYPCX-JBKGGCNYSA-N 487.647 4.046 0 40 JIAB CN(C)c1ccc([P@](=O)(Nc2ccccc2)N2CCOCC2)c(NC(=O)c2cccs2)c1 101813254 PSBAQABNTCUBRD-HKBQPEDESA-N 470.535 4.329 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102087392 RUDNQOKDQKEMBZ-GAMLAWPCSA-N 499.792 4.459 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(Br)cc1 107872088 VYEZVBUVRIWIJJ-UHFFFAOYSA-N 487.375 4.218 0 40 JIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 216268624 PXAKUWSSLSXLJE-QHCPKHFHSA-N 468.575 4.429 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 223404048 DISSREGQUBZZMU-SFHVURJKSA-N 483.790 4.043 0 40 JIAB COCc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223598959 AGOMQFRZTHNAQU-UHFFFAOYSA-N 468.575 4.292 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C)cc1 223646273 HIXLIMCPXUCPPD-INIZCTEOSA-N 450.973 4.182 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2cc(C)cc(C)c2)cc1)S(C)(=O)=O 224105297 QCMGQGLJWSYONQ-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB COc1ccc(CN(C(=O)CCCOc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224472312 ASNXJUIYKAPUPL-FQEVSTJZSA-N 456.583 4.052 0 40 JIAB CN(C(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 226006393 BQISNPDFHGGITQ-UHFFFAOYSA-N 487.419 4.346 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226018191 IFGBQRGBKKGZHI-UHFFFAOYSA-N 490.984 4.337 0 40 JIAB CCn1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cn1 257222737 DUMSCKPROPGRSO-OFVILXPXSA-N 478.568 4.001 0 40 JIAB COc1cccc(OC)c1OCC(=O)N1CCC[C@@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257229939 GACDOQHZNFZZPE-GOSISDBHSA-N 454.498 4.207 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1 257234086 GRZZIIGRMLDQPG-NRFANRHFSA-N 470.875 4.415 0 40 JIAB COc1ccccc1OCC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(C)=O)[C@@H]2Cc1ccccc1 257303886 SJDWCERLAKVSJT-FQSUMGLXSA-N 476.617 4.466 0 40 JIAB COc1ccccc1C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1 257327290 XAVFHSCPICVUAO-HHHXNRCGSA-N 450.579 4.399 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408559951 XJIOOUXMRRUJFS-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc2c1CC[C@H](C(C)(C)C)C2 408600094 UJKAQDNNRNGVMV-JTQLQIEISA-N 454.643 4.240 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)C2CCCCC2)cc1 408617097 BPEOMIZRPPBKBW-UHFFFAOYSA-N 483.678 4.284 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1c(F)cccc1F 408635704 HNLNTOJLFYNQJF-UHFFFAOYSA-N 492.931 4.383 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1)c1ccccc1 408642404 OOTPZEFANSAAGN-IBGZPJMESA-N 476.916 4.371 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408662012 PDMDDTDIROTPQZ-VXKWHMMOSA-N 460.530 4.063 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)cc1Cl 408678070 CMQGHWZGLIIUMN-IBGZPJMESA-N 464.953 4.442 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(=O)N1CCC(C)CC1 408703709 XHEMYOJICYKXMV-UHFFFAOYSA-N 476.664 4.087 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 409061087 UXOIKCTVUPQOAF-ZCEBDVNOSA-O 483.773 4.119 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409119086 VSPQJNGTCXTUIV-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB COc1cc(/C=C2\NC(=O)N(C)C2=O)cc(Br)c1OCc1ccccc1Cl 409190843 RFTURLTXFINTTJ-NVNXTCNLSA-N 451.704 4.213 0 40 JIAB Cc1c(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)ccc2ccccc12 409342485 GMFMGSXLLYQXDD-UHFFFAOYSA-N 487.629 4.297 0 40 JIAB Cc1ccc2nc([C@H]3CCCN3C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)[nH]c2c1 521982093 KYPBHPLKFDCXTN-JOCHJYFZSA-N 467.533 4.098 0 40 JIAB COc1cccc2c1O[C@@]13CCCC[C@@H]1[C@H]2[C@H](S(=O)(=O)c1ccc(C(C)C)cc1)C(=O)N3C 585148673 XTJABBVFBQXIMW-VAVFWORHSA-N 469.603 4.496 0 40 JIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCCCN2C(=O)/C=C/c2c(C)nn(C)c2C)n1 585292368 LFKFBSJNHZIJSS-SQUSKLHYSA-N 451.600 4.411 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C[C@@H]3CCCCO3)Cc3ccccc31)N2Cc1ccncc1 643577766 YRQBCZLNKGGSIS-PVHODMMVSA-N 490.648 4.159 0 40 JIAB O=C1O[C@@]2(CCCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)CN1CCc1ccccc1 1848355814 VHEXNUIVQSQMCF-HHHXNRCGSA-N 472.545 4.329 0 40 JIAB COc1cccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3ccccc3OCC2)c1 2037981125 WCJZDXNFHHUXGS-WIOPSUGQSA-N 452.595 4.237 0 40 JIAB O=C(CSc1nc2ccccc2n1S(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O 1101347 CEPGFXGOILVFCC-UHFFFAOYSA-N 476.535 4.355 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 1325996 FRWWIVGGMFXRPO-QFIPXVFZSA-N 478.597 4.297 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c1 1346500 JSRTZOGYZYLIKK-UHFFFAOYSA-N 452.927 4.158 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nc3c(c(S(=O)(=O)Cc4ccc(Cl)cc4)n2)CCCC3)cc1 1393093 RTCTWFLRARECRR-UHFFFAOYSA-N 491.034 4.265 0 40 JIAB Cc1cccc(-c2nc3s/c(=C4\C(=O)N(Cc5ccc(Cl)cc5)c5ccccc54)c(=O)n3n2)c1 2245352 FZGBPGVCTPCLSL-DQRAZIAOSA-N 484.968 4.245 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)sc2nc(-c3ccc(F)cc3)nn12 2396907 IRQILFRINSDWHS-HMAPJEAMSA-N 483.503 4.497 0 40 JIAB COc1cc2c(=O)c(C(=O)c3ccccc3)cn(CC(=O)Nc3ccc(F)cc3)c2cc1OC 2690778 IKAHXCOHIZWFBK-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB CN(C)c1ccc(C2OCC3(CCCC4(COC(c5ccc(N(C)C)cc5)OC4)C3=O)CO2)cc1 3180179 UGDRWVIYGDCYIS-UHFFFAOYSA-N 480.605 4.335 0 40 JIAB CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NC(=O)/C=C/c1ccc(OC)c(OC)c1 3187211 WXGWWJFLSPNVSD-UXBLZVDNSA-N 458.458 4.081 0 40 JIAB O=C(COc1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O 3278720 VUXPZAZNGPPZFR-BOPFTXTBSA-N 451.331 4.225 0 40 JIAB CC(C)OCCCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(Cl)ccc2c1=O 3373391 WTTHCQFKRKDXQX-UHFFFAOYSA-N 477.011 4.227 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)N1CCN(c2ccccc2)CC1 3620965 ARTDAUVAKGWVLU-UHFFFAOYSA-N 482.005 4.054 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8791649 PVGIVJHMYWKRAE-GFUVIIAASA-N 486.616 4.083 0 40 JIAB biogenic O=C(Nc1nnc(Cc2ccccc2)s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8855904 NTNFCJHPTHGHDL-UHFFFAOYSA-N 477.011 4.209 0 40 JIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8983322 TYQKVRYINKAHQO-UHFFFAOYSA-N 493.825 4.140 0 40 JIAB Cc1oc2cc(OCC(=O)NCCCn3ccnc3)ccc2c(=O)c1-c1ccc(Cl)cc1 8992901 ZGXWKIJHIIYFLV-UHFFFAOYSA-N 451.910 4.204 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)s1)Nc1nccs1 9366199 SXWIYURRMRKBMZ-UHFFFAOYSA-N 481.584 4.209 0 40 JIAB COCCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9403548 LSNSNOZPKFOHHY-JOCHJYFZSA-N 482.993 4.175 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O 9508545 OJLNOYKCOUMRBN-INIZCTEOSA-N 497.646 4.012 0 40 JIAB COc1cc(OC)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1OC 9562645 XWSWVCBKXODZNF-LJQANCHMSA-N 498.919 4.494 0 40 JIAB COc1ccccc1OCCC(=O)NCCN1C(=O)S/C(=C\c2ccc(SC)cc2)C1=O 9662562 QINODYDLUAVNGV-HKWRFOASSA-N 472.588 4.039 0 40 JIAB O=C(NCCCn1ccc2ccccc21)c1cccc(S(=O)(=O)NCc2cccs2)c1 9671055 BKJXTPCPEUNIKR-UHFFFAOYSA-N 453.589 4.001 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 9720874 TYLUHAGXGFGNPM-UHFFFAOYSA-N 487.419 4.265 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@H](C)[C@H]4C)cc2)nc(C)n1 9781003 CACBXZZEENOSNO-HUUCEWRRSA-N 452.536 4.031 0 40 JIAB O=C(O)c1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 9858070 FWAFXWNXNIWOIJ-UHFFFAOYSA-N 468.922 4.394 0 40 JIAB CCN(CC)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 9963341 DBKDEZZHTYXHLP-UHFFFAOYSA-N 478.515 4.345 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1cccc(Br)c1 10059158 GGXARRBJIZNVRI-XMMPIXPASA-N 480.314 4.185 0 40 JIAB CCN(CC)CCN(C(=O)c1cccc(N2C(=O)CCC2=O)c1)c1nc2c(F)cc(F)cc2s1 10067438 RYCUZKLASGWKRO-UHFFFAOYSA-N 486.544 4.217 0 40 JIAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)c1 10273779 TWILQDVRFKIBHN-HHHXNRCGSA-N 474.582 4.027 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10329586 LZYZCGNROHSUPJ-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 10448592 LYVSWMYIJPFIFN-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 10448623 SRHWRSZFPXZKFM-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccc(C)cc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1O 11553685 QWRXSGUAJVBEKW-JOCHJYFZSA-N 464.547 4.354 0 40 JIAB O=C(c1c(-c2ccccc2)c(-c2ccccc2)n[nH]c1=O)N1CCN(Cc2ccccc2)CC1 12016307 MEQFYPYZXXZKBM-UHFFFAOYSA-N 450.542 4.062 0 40 JIAB C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1ccc2nc(-n3cccc3)sc2c1 12321424 BYODVPJQMCECEH-INIZCTEOSA-N 457.559 4.046 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(Cl)cc1 12531850 BVWOHKYQNYSEHF-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3cc(OC)cc(OC)c3)c2)cc1 12548717 LCCAEGGXWAZSAX-UHFFFAOYSA-N 470.547 4.464 0 40 JIAB CC(C)c1ccccc1-n1ccnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12604091 BSYLARGSPAVZRR-HXUWFJFHSA-N 469.632 4.308 0 40 JIAB CCOc1ccc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1S(=O)(=O)N(C)C 12689371 MGCLVITXJCPNGJ-UHFFFAOYSA-N 478.574 4.235 0 40 JIAB COc1ccc(-c2nc3c4ccccc4n(C[C@H](O)COc4ccc5ccccc5c4)c(=O)n3n2)cc1 12862444 VYHVRVQPZRADGJ-QFIPXVFZSA-N 492.535 4.313 0 40 JIAB CCOc1ccccc1OCCCC(=O)N1CCC[C@H]1C(=O)Nc1nc2ccccc2s1 12934310 JTZXUVWNCJZYLV-SFHVURJKSA-N 453.564 4.484 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC[C@H](c3nc4ccccc4s3)C2)c1 13031729 ABPOJIBVFXEUKS-HNNXBMFYSA-N 493.054 4.018 0 40 JIAB CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1)c1ccccc1 13055693 GTWZRCNWFGOXCT-GOSISDBHSA-N 482.558 4.094 0 40 JIAB CC(C)c1ccc(OCc2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)n2N)cc1 13112956 WHMGATKAALLKBZ-QFIPXVFZSA-N 451.596 4.150 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3cc(C)ccc3C)CC2)cc1 13505010 NIXHTIWOSPUSKG-MHZLTWQESA-N 486.595 4.398 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13506886 AUVVZZPXDCLNTJ-SANMLTNESA-N 473.573 4.460 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13506888 WQPQNUSASNVXNS-SANMLTNESA-N 473.573 4.460 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1 13508114 CYAMEJIYTVADQH-AREMUKBSSA-N 488.588 4.190 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 14244673 DDDNTJGDBHGFLB-HSZRJFAPSA-N 487.556 4.494 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1C(=O)N1CCC(C)CC1 14399147 OGSSSVKWKNMXTM-UHFFFAOYSA-N 497.082 4.432 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)Cn1c(=O)cnc2ccccc21 14940328 ABSRPSPOPJAIOI-UHFFFAOYSA-N 452.308 4.078 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1Br 16226786 ALFDBMXSRSIRRE-UHFFFAOYSA-N 474.174 4.356 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 16347065 IHOLOUQBGJPHMS-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 16957240 OKFKBIPPSAIDOO-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 19823900 LPJDPQZVMNXXGO-JOCHJYFZSA-N 492.689 4.305 0 40 JIAB COc1ccc(-c2nc(SCC(=O)Oc3ccc(C(C)(C)C)cc3)n3[nH]c(=O)cc3n2)cc1 21885434 HLGVTEOEOVHXBN-UHFFFAOYSA-N 464.547 4.088 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)N1CCN(Cc2ccccc2)CC1 22373530 PJMKCJPTDSYMOR-HXUWFJFHSA-N 476.646 4.337 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1 22627177 DUGQJKGBEYNLLT-OAQYLSRUSA-N 467.570 4.254 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@H]3C[C@@H]3C)c2)cc1Br 23155842 VRKVYKOHYKOGQU-LRDDRELGSA-N 453.358 4.243 0 40 JIAB O=C(c1ccccc1SCc1ccccc1F)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23872957 GEVYFQYBGGVPHE-UHFFFAOYSA-N 494.617 4.145 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 24277684 PLGWPEODHMPZMW-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCO[C@H](c4ccccc4)C3)c2)cc1 27900049 NQWZNJKBENTROB-VWLOTQADSA-N 480.586 4.408 0 40 JIAB CC1=C[C@@H](CN2CCN(c3cnccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 30882959 XILTUSSPYZQMLW-HJOGWXRNSA-N 473.625 4.141 0 40 JIAB biogenic,in-vitro COc1cc(OC)c(C2=CCN(C(=O)CCC(=O)c3cc(C)ccc3OC)CC2)c(OC)c1 32859788 KTYGVYHWSJISNB-UHFFFAOYSA-N 453.535 4.308 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N[C@@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cc1 32936887 UPGRIKXUTALBMQ-QHCPKHFHSA-N 478.549 4.022 0 40 JIAB Cc1cc(SCC(=O)Nc2cccc(F)c2)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087572 SAZAKUDOQLEESQ-UHFFFAOYSA-N 459.568 4.198 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccc(O)cc1 36556096 LCFKURXMEYVYQG-OSSDZZHWSA-N 486.568 4.326 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)S(=O)(=O)c1ccc(OC)cc1 39985231 SBWLQVBNPBIOJN-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB Cc1cc(=O)c(C(=O)N[C@H]2CCCc3c2cnn3C(C)(C)C)nn1-c1cccc(C(F)(F)F)c1 40150199 QLBWMBBIHNFXPC-SFHVURJKSA-N 473.499 4.319 0 40 JIAB CCOc1ccc(NC(=O)CN(C)Cc2nn(-c3ccc(F)cc3)c3c2CCC3)cc1OCC 48366881 BKMSFGCYJAKJIL-UHFFFAOYSA-N 466.557 4.368 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270874 SZVLWVRDQRLDQO-RTWAWAEBSA-N 475.511 4.029 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415811 JYDIHOGESQMDHU-AREMUKBSSA-N 477.605 4.211 0 40 JIAB COc1ccc(CCNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1OC 67288418 JIWXUEHYURKDOO-UHFFFAOYSA-N 455.942 4.032 0 40 JIAB COC(=O)c1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101267947 JJFTVSFXBGTUGH-LRRHUSLNSA-N 471.941 4.197 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)c2)C1 104894656 ZJYMICYFRFMACK-BRWVUGGUSA-N 450.551 4.465 0 40 JIAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 105357442 HTWWWPYOFJLLQZ-PQOAFCAYSA-N 488.462 4.076 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 108521853 OCHUQYGNBIWJET-WBADGQHESA-N 456.523 4.155 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccc(F)cc2)cc1 113937509 VAZVVYZVSYNOKA-UHFFFAOYSA-N 486.565 4.133 0 40 JIAB CN1c2ccc(Br)cc2[Sn](C)(C)c2cc(Br)ccc21 195763815 LMPFMSRDWXVMIB-UHFFFAOYSA-N 487.811 4.116 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)c(C)c1 222575375 OTVJARKBVRDYCX-INIZCTEOSA-N 480.999 4.190 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(Br)cc1 223473147 CBAURPYSYHUGEW-UHFFFAOYSA-N 481.412 4.204 0 40 JIAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223529117 PPGAWBGZSDUQKQ-HHHXNRCGSA-N 476.573 4.161 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223560243 ZMZVTNXRRMKWBU-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1cccc2ccccc12 223574762 YYNPLRFZAPFAOZ-UHFFFAOYSA-N 496.629 4.151 0 40 JIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224621384 GUUUXNCJOHIFRL-NRFANRHFSA-N 475.427 4.376 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224656565 NTUHTDNSQMLTLJ-GOSISDBHSA-N 461.400 4.388 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224761017 PRUFFTPMUBNXKD-UHFFFAOYSA-N 456.539 4.073 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1NC(=O)C(C)C 225211045 MCZUVTYDCPYJIA-UHFFFAOYSA-N 475.636 4.430 0 40 JIAB CC(C)n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225401416 PWSDQMODZSQOQA-NHCUHLMSSA-N 455.609 4.013 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)CC(C)(C)c1ccccc1 225848357 UZQVQXVKCKYAEQ-FQEVSTJZSA-N 472.651 4.285 0 40 JIAB CC1CCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)CC1 225917820 GAPUVUVQHRSAFG-UHFFFAOYSA-N 492.649 4.296 0 40 JIAB O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1nc2ccc(Cl)cc2s1 257247890 JBADLYQPTBCULX-REWPJTCUSA-N 457.983 4.338 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cnc3[nH]ccc3c1)C2 257268347 MLHJAGWOTFRSDK-SFTDATJTSA-N 457.534 4.459 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)c2)cs1 257339494 ZBZDLDIPWSGICE-UPVQGACJSA-N 455.555 4.100 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260834492 MNZVHLVHFZZUAB-JKSUJKDBSA-N 465.015 4.259 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c(C)c1 408534554 SXAXTIXAIDUTPH-UHFFFAOYSA-N 472.014 4.101 0 40 JIAB CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408609513 TWBKUFLTXBKJFT-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408668593 VDVDBZFEJBRFPP-JSNMRZPZSA-N 468.937 4.370 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408670272 WZZUCPCIKMPCFO-MFRYECHYSA-N 486.446 4.036 0 40 JIAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C1=O 409122665 ASKPILPJOCAEHB-ZDLGFXPLSA-N 476.396 4.473 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)cc2)C1=O)N1CCOCC1 409148233 XUZNNWGYDPWEEU-CPNJWEJPSA-N 474.991 4.386 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 409197828 PRJUJWWCBMKECV-NRFANRHFSA-N 466.603 4.371 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1C 409267369 UEIQUKQDKIQZNK-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB NC(=O)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Cc1ccccc1Cl 593981979 RLTPEJXCORCWAB-XXBNENTESA-N 498.410 4.315 0 40 JIAB O=C1NCCOCCOc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2Cc2cccc1c2 643573381 ULXFVTLXLISHPQ-UHFFFAOYSA-N 478.976 4.042 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2ccc(C)nc2O)Cc2cc(F)c(F)cc21 643581209 DJRYFTSTCKHSHB-UHFFFAOYSA-N 488.579 4.263 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1cc2c(cc1Cl)OCO2 684320 DYITVNUDLOBHMJ-HXUWFJFHSA-N 456.911 4.477 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 899883 CQJFWGCOCJRNPJ-NRFANRHFSA-N 483.569 4.142 0 40 JIAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)c1 2157061 LROAAUPURJQDKB-CUBQBAPOSA-N 499.542 4.209 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 2299037 RMPGFROZKNTJBX-UHFFFAOYSA-N 495.539 4.077 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 2449053 KAPKAFXUUUKBNB-QHCPKHFHSA-N 450.535 4.087 0 40 JIAB CCOc1ccccc1[C@@H]1Nn2c(nnc2C(F)(F)F)S[C@@H]1C(=O)c1ccc2c(c1)OCCO2 3338018 LUGUAAMZZOZUAH-HKUYNNGSSA-N 492.479 4.109 0 40 JIAB CCc1ccc(-n2c(S[C@H](C(=O)NC(=O)NC)c3ccccc3)nnc2-c2ccncc2)cc1 3558009 FTOZLAMJJICIAM-NRFANRHFSA-N 472.574 4.181 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc(OC)c1OC 4089073 UHTQVVPLFWUTKV-UHFFFAOYSA-N 471.560 4.153 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3cccnc3)ccc2N2CCCC2)cc1 8706619 PGMYXVDFHHHRTE-UHFFFAOYSA-N 480.590 4.063 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCCC3=CCCCC3)cs2)cc1 8850439 UGAUROAMHOQSNK-UHFFFAOYSA-N 472.636 4.382 0 40 JIAB CCOC(=O)C1(c2ccccc2)CCN(CCC(=O)Nc2cccc(Br)c2)CC1 8856931 SKNIMWACWJQXID-UHFFFAOYSA-N 459.384 4.375 0 40 JIAB CCN(c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)n2N)cc1)C(C)C 9092378 BKTGNWHSTWGNLJ-UHFFFAOYSA-N 489.443 4.387 0 40 JIAB CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3 9187084 ZHYFPZLTFFEOIR-MRXNPFEDSA-N 467.971 4.487 0 40 JIAB Cc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1)S2 9237490 LPARMYBVDCFDDU-CVEARBPZSA-N 464.776 4.400 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cs2)sc(C(=O)NC)c1C 9284858 HLSLZIBEYGCEMW-UHFFFAOYSA-N 475.617 4.447 0 40 JIAB O=C(CCNC(=O)c1ccccc1)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 9315706 ZEFLYMLYFUDAQE-UHFFFAOYSA-N 456.424 4.455 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 9462968 MKPIPQFKSRMULY-JOCHJYFZSA-N 488.009 4.325 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)/C(=C/c1ccccc1)n1nnnc1C)oc1ccccc12 9466882 PTANCRNRZYAPKT-MTJSOVHGSA-N 483.484 4.070 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@@]4(CCCC[C@@H]4C)C3=O)cc2)cc1 9497621 FVEDGBWRRWSHHA-SSOJOUAXSA-N 451.523 4.317 0 40 JIAB Cc1cc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)c(C)c1 9519859 ZNJIJIPJRUFLCB-UHFFFAOYSA-N 495.645 4.237 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(F)c(Cl)c1 9665930 UWCYXNCPMQQVCH-UHFFFAOYSA-N 488.924 4.026 0 40 JIAB CCCCn1nnnc1CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1-c1ccccc1F 9768099 WPUHTIPIKVUQIJ-UHFFFAOYSA-N 499.572 4.178 0 40 JIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9885029 ISBXQPPHGCZZDW-HFJWLAOPSA-N 476.602 4.168 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1cccc(C(=O)NCc2ccccc2)c1 9949590 CTHPUUQKWHOHQO-UHFFFAOYSA-N 454.530 4.437 0 40 JIAB CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)CC1 10078356 NEPHZOXBTKUMTE-BCFFDTETSA-N 461.650 4.321 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 10214475 CRPSRVLDWPNYOH-UHFFFAOYSA-N 492.630 4.175 0 40 JIAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4cccc(Cl)c4)c(=O)n3C)n2C1 10252481 WCNNRRCOASTHQF-CQSZACIVSA-N 470.360 4.040 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(F)cc2)cc1 10449599 IPBKZFAYHNAWIH-UHFFFAOYSA-N 468.550 4.399 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1OC 11160530 SCGMUIXPTVTMAQ-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB O=c1c2nc(N3CCOCC3)sc2c(-c2cccs2)nn1Cc1c(F)cccc1Cl 11666287 NCVXZCUOUHLJJH-UHFFFAOYSA-N 462.959 4.259 0 40 JIAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)N3CCC(C)CC3)n(C[C@@H]3CCCO3)c(=O)c12 11771554 NIUSSFVNXUWKIJ-IRXDYDNUSA-N 463.669 4.247 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12478720 LVXIXGLGNHTNML-QFIPXVFZSA-N 492.605 4.301 0 40 JIAB Cc1sc2nc(-c3cccnc3)nc(N3CCN(Cc4cn5ccccc5n4)CC3)c2c1C 12551673 IDTZBCQUQBOPJW-UHFFFAOYSA-N 455.591 4.340 0 40 JIAB Cc1ccc(NC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCOCC1 12754308 HMFBLISVBIEIKH-UHFFFAOYSA-N 489.446 4.195 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)Nc3ccc4c(c3)CCC4)C2=O)cc1C 13117236 MYUZSERSGJSYRC-MUUNZHRXSA-N 453.542 4.226 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 13127081 JDXXTVQHOBKCEI-MHZLTWQESA-N 455.514 4.373 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc4c(c3)CCCC4)C2=O)cc1 13164877 VRICMQSOHPUZLE-UHFFFAOYSA-N 484.552 4.261 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496295 WWABWGHGIOJQSR-DEOSSOPVSA-N 485.592 4.382 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506418 FTACGIYNLOAAJH-HSZRJFAPSA-N 483.565 4.433 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3ccccc3F)nc3ccccc32)C1 13562509 FJLLBGHRJYUDKK-CALCHBBNSA-N 454.571 4.411 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)N[C@@H]1CCCc3ccccc31)CC2 13629850 PKIKNWRPYIGDSH-PKTZIBPZSA-N 497.661 4.087 0 40 JIAB biogenic COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 13646769 VQMGVDBEXHSCJG-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)sc2c1 13790939 WSGZOKBIWOLSTB-IBGZPJMESA-N 457.621 4.118 0 40 JIAB Cc1ccc(-n2ncc3c(C(C)C)nn(CC(=O)N4CCCc5ccccc54)c(=O)c32)cc1C 13971515 UPUFAHCMMYXBSR-UHFFFAOYSA-N 455.562 4.302 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 14155232 DCWMKJBNIYUEES-QGZVFWFLSA-N 451.548 4.268 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2Cl)CC1 14279240 NKFYYZWGYVVOHG-UHFFFAOYSA-N 480.790 4.179 0 40 JIAB CCC(=O)N1C(=O)[C@]2(SCC(=O)N2c2ccc(OCc3ccccc3)cc2)c2ccccc21 15083246 KYQWDWSBJVZNLE-AREMUKBSSA-N 458.539 4.482 0 40 JIAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)oc2c(Cl)cccc12 15318340 RUCHNVHKYZUOKO-UHFFFAOYSA-N 459.376 4.256 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(Br)cc1C(=O)O 16385109 RORJYSUPDZSOGH-UHFFFAOYSA-N 478.151 4.346 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)N1CCN(c2ccccn2)CC1 16639083 BTZJZPYHFNTTMG-UHFFFAOYSA-N 491.400 4.152 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2nc(Cn3nnc4ccccc43)n(-c3ccccc3)c2=S)c1 16769492 CXTKZBPQEYWBJN-UHFFFAOYSA-N 469.574 4.452 0 40 JIAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Br)c1 20012970 DRMGANVLEIYXJI-NSHDSACASA-N 480.211 4.254 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2cccc(Br)c2)cc1C 20015627 RSZDPTISTSGWJD-INIZCTEOSA-N 483.428 4.044 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 20021581 LJOJHMYAVFKSTG-LJQANCHMSA-N 468.575 4.369 0 40 JIAB CCSc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 20049207 JIPAXDQPOKYABQ-NRFANRHFSA-N 454.573 4.394 0 40 JIAB CCCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308247 GKTICPDGPOOUFJ-VWLOTQADSA-N 476.573 4.158 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(OCCSc2ccccc2)cc1 20457223 JEJIVNLPGDEGFV-UHFFFAOYSA-N 450.560 4.486 0 40 JIAB C[C@H](C(=O)N1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466873 TYONAJHGYXDJJZ-MNNNULRUSA-N 454.655 4.186 0 40 JIAB biogenic,in-vitro CCC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2Cl)CC1 20572692 RTHVLFKBVHWQNV-UHFFFAOYSA-N 480.790 4.179 0 40 JIAB CC(C)n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1ccc2c(c1)OCCCO2 21723327 CJDKLCZADFLYJB-UHFFFAOYSA-N 467.547 4.434 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1cc(C(F)(F)F)ccc1Cl 22341483 DLTZVRMQNVCVQP-QGZVFWFLSA-N 460.905 4.319 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1 22536462 DIMLIFNKCVLFKW-IBGZPJMESA-N 470.566 4.293 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1 24751246 XASXBXIGDPVKLP-GOSISDBHSA-N 499.614 4.048 0 40 JIAB Cc1ccc2nc(COc3ccc(C(=O)N[C@@H](c4ccccc4)c4nccn4C)cc3)cn2c1 25159829 HUDQBVBTSPRFAR-VWLOTQADSA-N 451.530 4.475 0 40 JIAB O=C(CN1C(=O)CSc2ccccc21)N(Cc1cccs1)c1ccc2c(c1)OCCO2 25737454 KQQXNFOARWUBTH-UHFFFAOYSA-N 452.557 4.191 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@@H]2Sc3ccc(Cl)cc3NC2=O)ccc1C 26639407 MHQOODJUVZFIEH-SFHVURJKSA-N 482.027 4.121 0 40 JIAB CCCOc1ccc(CN(C(=O)c2coc3c(C)cc(C)cc3c2=O)[C@@H]2CCS(=O)(=O)C2)cc1 27748899 WSTBMJJUNKRPAS-HXUWFJFHSA-N 483.586 4.028 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCN(C)CC2)cc1 28296138 UIJHKYNTCJAJHC-AREMUKBSSA-N 476.621 4.403 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)C[C@H](NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1 32064335 AHRJSNSUUIZVIY-NVQXNPDNSA-N 487.579 4.421 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937089 IWJLDTQCCHBPES-RSXGOPAZSA-N 486.620 4.464 0 40 JIAB Cc1nc2c(C(=O)N[C@@H](C)c3ccccc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 35682947 RDEWWUMOEWNCFV-LAUBAEHRSA-N 474.586 4.257 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40285369 MUWMHFMXVAHEQH-VQTJNVASSA-N 480.590 4.402 0 40 JIAB O=C(c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F)N1CCN(CCCOCC(F)(F)F)CC1 48309409 JCYGJYIOYMTBPT-UHFFFAOYSA-N 498.855 4.271 0 40 JIAB COc1ccc(NC(=O)CSC2=NN(C)CC(Oc3ccc(Cl)cc3)=N2)cc1Cl 57401451 ADXKXAYADMXPOM-UHFFFAOYSA-N 453.351 4.368 0 40 JIAB Cc1cc2nc(SCC(=O)N[C@@H](C)CCc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237444 PPILYXJPFOTRDS-INIZCTEOSA-N 464.566 4.391 0 40 JIAB CN1CCN(c2ccc(C(=O)Nc3ccc(NC(=O)N4CCCCCC4)cc3)cc2F)CC1 70037696 VZTQCEZKTYBIKQ-UHFFFAOYSA-N 453.562 4.238 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3c[nH]c4ccccc34)CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1 89978309 UXRACQRELFXYTJ-AREMUKBSSA-N 486.572 4.137 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 95100958 IHMYPKRKEWWHOR-XMMPIXPASA-N 467.997 4.466 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2sc(N(C)C)nc2C)cc1 96114683 CMGYQOBDKOXIET-RXVVDRJESA-N 477.542 4.164 0 40 JIAB biogenic Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1 100922878 PPUFKTPRGYIQNU-FSEDFMJGSA-N 490.606 4.128 0 40 JIAB O=c1c2ccccc2nnn1C[C@H]1CC[C@H](C(=O)NCCc2c[nH]c3ccc(Cl)cc23)CC1 101618865 DIUHFZGPCPYFHE-CALCHBBNSA-N 463.969 4.092 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccccc3)C2=O)cc1 102862130 ZJEGTPIKQQCQIL-KMDXXIMOSA-N 456.498 4.223 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 104102258 ADNJDOAODGAGKV-SNTCSEMISA-N 493.398 4.259 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2cccc(Cl)c2)cc1 113937719 FZLRYQZENCWREF-UHFFFAOYSA-N 453.004 4.341 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O 205689208 XUIDTXQMLUMYRU-KPKJPENVSA-N 493.173 4.210 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c3cc12 208177171 RRXMJLPXLBCNAU-RBUKOAKNSA-N 472.541 4.205 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 216370615 JJXNFFPDAOVTLH-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 216474432 RWEXRZPDYZJQRD-KRWDZBQOSA-N 486.565 4.300 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)cc1 222683507 ODNGUTBONZOTAP-UHFFFAOYSA-N 453.545 4.423 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 223405493 ZDWIMIXRXLHKHY-GOSISDBHSA-N 483.790 4.043 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 223711041 LTSDHAMTCKGKHI-QFIPXVFZSA-N 454.611 4.401 0 40 JIAB C[C@@H](Oc1cccc2c1CCCC2)C(=O)NCc1nc(-c2cccc(Br)c2)no1 223730956 BOZYUXNFMDBJIV-CQSZACIVSA-N 456.340 4.462 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 223871526 XUSSWPJPMYLUFY-UHFFFAOYSA-N 479.813 4.225 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 223922724 PCNHZDDHFGHCPL-UHFFFAOYSA-N 482.602 4.282 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025896 VVXPARCPKALZIA-BJKOFHAPSA-N 484.537 4.476 0 40 JIAB CCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 224108972 PMSSXPDNHGBQJQ-UHFFFAOYSA-N 465.015 4.132 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)s2)cc1 224291260 CARZEDCVULDNCC-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCc3ccccc3CN3CCCC3)ccc2n1Cc1ccccc1 224805457 ZBSKDZWOPNAHMX-UHFFFAOYSA-N 493.654 4.186 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224932012 YBGMJXSLWUZFOL-HXUWFJFHSA-N 466.003 4.132 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225153623 HMGNEBFOYWJNRE-UHFFFAOYSA-N 475.636 4.446 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225591765 CYKYEVQXKHVDPP-RUZDIDTESA-N 474.601 4.331 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225663556 SCTNLBWEBPNYSQ-GOSISDBHSA-N 459.612 4.017 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCOc2ccccc21 226018518 IFDXTTGTTRBIOM-UHFFFAOYSA-N 474.941 4.096 0 40 JIAB COc1cccc(-c2cnc(N(C)C)nc2[C@@H]2CCCN2Cc2ccnc(N3CCCCC3)n2)c1 257315531 VBVRJXRSZDMRPR-DEOSSOPVSA-N 473.625 4.336 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1 260728411 AYHLDAPKWZJUJC-IAGOWNOFSA-N 477.424 4.136 0 40 JIAB COc1ccc([C@@H]2[C@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1I 260769325 LMSYFVKCEOWMQG-ZTFRIQLXSA-N 451.333 4.284 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(F)cc2)cc1 408614544 DMVATGLUIGHDCV-UHFFFAOYSA-N 472.582 4.115 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)sc2c1CCC2 408617240 FMMGORHPVFGGTF-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB CCc1nnc(S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(OC)c2)C(=O)O)o1 408631145 FGEKMCYLGSQWSX-GRSHGNNSSA-N 456.476 4.166 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCCC2=O)cc1 408649137 KKZONBHLHQSLCX-ZDUSSCGKSA-N 463.317 4.170 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408656219 HMLPCMGEKOBGDS-RMVZNSSTSA-N 488.584 4.496 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1 409028170 IEJYIQAXQUUWOR-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409062266 QXZQSKUELISRAP-RPBOFIJWSA-O 493.990 4.341 0 40 JIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O 409208554 GSKUQGCMVPFPDK-KGENOOAVSA-N 455.532 4.380 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)C1=O 409230003 BHIRGULGVQRBPE-BUVRLJJBSA-N 499.523 4.058 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C1=O 409238216 MCLDDLHRLYAWAP-HYARGMPZSA-N 491.931 4.459 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)c1OCC(=O)O 409332879 SLBNISIRICFZQT-NDENLUEZSA-N 498.557 4.347 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 409356357 MSYPSXITFSFLHW-UHFFFAOYSA-N 477.384 4.204 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 515752245 DHQYRFFGMQSLMC-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB Cc1cccc(-c2cccc(CNC(=O)[C@H](CCS(C)(=O)=O)NC(=O)c3ccccc3Cl)c2)c1 524224333 DEORHBTUMQNVBM-DEOSSOPVSA-N 499.032 4.165 0 40 JIAB COCCN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccc(Cl)cc3)CC2)C1=O 585105818 QBTFNFFYLHZCRS-BJKOFHAPSA-N 467.009 4.284 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCC[C@H](N2CCOCC2)CC1 622580220 KBNZUAVBPZPNTB-KRWDZBQOSA-N 452.382 4.294 0 40 JIAB CC(=O)N1CCCN(C)CCN(C(=O)c2noc(C)c2COc2ccc(F)cc2)Cc2ccccc21 643554165 MIZRACFZHQCJOM-UHFFFAOYSA-N 494.567 4.032 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561484 OJTGDUGKQBKDJZ-MUUNZHRXSA-N 480.653 4.269 0 40 JIAB CC(C)(C)OC(=O)NC1(C(=O)OCC2c3ccccc3-c3ccccc32)CCN(C(=O)O)CC1 675082807 MHUOZUCUHZPVJP-UHFFFAOYSA-N 466.534 4.379 0 40 JIAB CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)OCc1ccccc1 1528329547 ROYICBBZEVCNPX-DHIUTWEWSA-N 452.551 4.062 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)COc3ccccc3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646074 AHLVIQLVUNJHLB-GOTSBHOMSA-N 478.589 4.235 0 40 JIAB O=C1COc2ccccc2CC=CCC2(CCN(Cc3cnc(-c4ccccc4)nc3)CC2)CN1 2037844585 YGOVFHIUQAAWAB-UHFFFAOYSA-N 468.601 4.423 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3cccs3)nn12 628980 KSAFYYKCQIHORP-PDGQHHTCSA-N 459.581 4.341 0 40 JIAB Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cc(Cl)ccc2o1 633940 LDZBADXURXBPRC-UHFFFAOYSA-N 467.982 4.323 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(NC(=O)c4ccccc4)c3)n2C)cc1 694055 WIDVGGFSFCOZGV-UHFFFAOYSA-N 473.558 4.474 0 40 JIAB COc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1 905114 RJZYKJYZDAQVRV-UHFFFAOYSA-N 468.514 4.054 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927551 LCVLOTPIJPRZSN-UHFFFAOYSA-N 476.556 4.370 0 40 JIAB O=C(CSc1nc2ccccc2s1)NCCNC(=O)CSc1nc2ccccc2s1 2257315 SRECOONZMCJRJA-UHFFFAOYSA-N 474.658 4.023 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 2290264 YELCFSVPJBIAQO-UHFFFAOYSA-N 495.605 4.129 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2Cc2ccco2)cc1OC 2358834 LFTHFLJAJBXJLT-UHFFFAOYSA-N 470.576 4.320 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C)cc3)c2)cc1 3303571 YBABMQZOHPYDDR-GOSISDBHSA-N 482.558 4.379 0 40 JIAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1ccccc1 3341550 BAMHRHHJUIHVEL-HSZRJFAPSA-N 472.010 4.198 0 40 JIAB CC(C)(C)C(=O)COC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 3349290 DTIXRIKBHWVQAD-QHCPKHFHSA-N 465.571 4.114 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 6444071 DDQQCGKJGXBSRX-SHQCIBLASA-N 498.631 4.046 0 40 JIAB O=C(CSc1nc2ccccc2[nH]1)NCCCCCCNC(=O)CSc1nc2ccccc2[nH]1 8813843 GWERMWVWICGWAY-UHFFFAOYSA-N 496.662 4.116 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 8901675 IXDSLFYMYQLMJO-LJQANCHMSA-N 471.970 4.134 0 40 JIAB COc1ccc(OCc2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)cc1 9061274 ZGMBNFDTPAAXHL-UHFFFAOYSA-N 479.338 4.430 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(C)cc3C(C)=C[C@@H]21 9111427 MUCKZIZNUJMHAC-KIHHCIJBSA-N 486.568 4.177 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3ccccc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 9158105 MADVODVKRNUPFX-GOTSBHOMSA-N 455.518 4.451 0 40 JIAB Cc1ccc(C)c(-n2nnnc2S[C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)c1 9165256 LURVQINLMAXGKF-JOCHJYFZSA-N 465.604 4.091 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2Cc2ccc(C)cc2)cc1 9299763 KVTCLWMECDECDZ-UHFFFAOYSA-N 461.591 4.263 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccc(OC)cc1 9305511 WMOTVIKMKQKVRT-UHFFFAOYSA-N 494.358 4.309 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(N3CCCCC3)cc2)nc2sc(C)c(C)c2c1=O 9376449 MCKOMOFPIKZKLX-UHFFFAOYSA-N 486.663 4.442 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nncn3-c3ccccc3F)n2)c1 9464383 XKBVJIDEBZIHEM-UHFFFAOYSA-N 471.539 4.278 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)c1ccc[nH]1 9471203 HQNVEPPRGMIDHW-UHFFFAOYSA-N 493.614 4.022 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)n1N 9510502 AMMYADIURZVNFZ-UHFFFAOYSA-N 474.377 4.395 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9536607 FFHDOLCIILEKKF-RDGATRHJSA-N 479.989 4.391 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCSc3ccc(F)cc32)C1=O)Nc1ccccc1Cc1ccccc1 9633635 OSSIAGBNRKFJSO-AREMUKBSSA-N 475.545 4.298 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1 9729192 KZFQHPGUPDSITJ-KRWDZBQOSA-N 467.595 4.325 0 40 JIAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 9883293 DNWAZBSQKWMETM-UHFFFAOYSA-N 483.594 4.207 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 10077812 HANXZRQTWRPNHJ-UHFFFAOYSA-N 481.593 4.216 0 40 JIAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 10220669 RQBPRIDALMSRIR-UHFFFAOYSA-N 453.545 4.476 0 40 JIAB Cc1cc(=O)n2c(n1)NC(N1CCN(c3cccc(Cl)c3)CC1)=N[C@H]2c1ccc(Cl)cc1 10342435 IQTZZNLVHVNHIL-OAQYLSRUSA-N 469.376 4.009 0 40 JIAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c1 11144299 RQHUBTWAJRDXLL-UHFFFAOYSA-N 476.558 4.231 0 40 JIAB COCc1cc(C)nc2sc(C(=O)N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)c(N)c12 12445338 QKTFGPGLKDVTFH-UHFFFAOYSA-N 454.640 4.060 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1 12560583 NQUWONINZUUTCY-UHFFFAOYSA-N 492.384 4.471 0 40 JIAB COc1cccc(CN(C(=O)Cn2ncc(=O)c3ccccc32)C23CC4CC(CC(C4)C2)C3)c1 12680092 DNTPPSCLKSWUMH-UHFFFAOYSA-N 457.574 4.403 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 12713695 XYKLDXQHJUIXAK-RUZDIDTESA-N 489.551 4.268 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 12777201 FPWVZPQMBDKAKF-UHFFFAOYSA-N 476.762 4.011 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)C(C)C)c1 12871752 UNLOMFTYUAHFBD-HYFFOGBASA-N 488.654 4.031 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccc(CC)cc1 13028882 IWLXRRIQNABJDV-HHHXNRCGSA-N 491.636 4.049 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031464 BFGSCMOIBKQTRE-RUZDIDTESA-N 459.550 4.270 0 40 JIAB CC[C@H](C)c1ccc(N2C(=S)N[C@H](c3ccc(OC)c(O)c3)C(C(=O)N3CCOCC3)=C2C)cc1 13056584 RAZMFLPTFKPVFC-SSOJOUAXSA-N 495.645 4.483 0 40 JIAB COc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)c2)c1 13368209 DIAJVKSMAQDOKF-UHFFFAOYSA-N 464.547 4.189 0 40 JIAB O=C(NCc1cccc(Cl)c1)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13569489 KBFXNPVKNWXNOB-OAQYLSRUSA-N 462.937 4.385 0 40 JIAB Cc1ccc(S(=O)(=O)Oc2ccc(Cl)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 13892768 JLPOLOMGBSWMRE-FYJGNVAPSA-N 482.970 4.186 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1 14142121 PXHNECIBVKDXMT-INIZCTEOSA-N 486.667 4.122 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NCC(=O)Nc2ccc(Br)cc2C)cc1 14254288 HDMZOHWFCSCNNQ-MRXNPFEDSA-N 482.444 4.077 0 40 JIAB CCS(=O)(=O)c1ccc2oc(=S)n(CN3CCN(c4ccccc4Cl)CC3)c2c1 15497236 XYPNPWVLHYRBDZ-UHFFFAOYSA-N 452.001 4.190 0 40 JIAB N#C/C(=C\c1cc2c(cc1Br)OCO2)S(=O)(=O)c1ccc(Br)cc1 15517051 VVQZRWQXUZEVNJ-WLRTZDKTSA-N 471.126 4.279 0 40 JIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccc(F)cc1)N1CCN(c2ccccc2)CC1 15860604 FYHIMGBAZBVBDT-UHFFFAOYSA-N 487.604 4.488 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(=O)OCC)n1 15879764 UNGQHGDBXJFJGV-UHFFFAOYSA-N 457.577 4.358 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1 16349067 SXOLDGFLCGFGAC-UHFFFAOYSA-N 472.158 4.345 0 40 JIAB CC(C)c1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1 18093723 PXDRATARDIYYDL-UHFFFAOYSA-N 454.636 4.358 0 40 JIAB O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1 19897337 PKOANYSWVCQZIL-UHFFFAOYSA-N 498.377 4.023 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(SC)cc1 20007480 MHAQKBBQPBPWQU-AUSIDOKSSA-N 498.670 4.493 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 22576331 OTFGHCAVSVQZBT-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB CCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22781408 PLXLANXOLSKMHN-UHFFFAOYSA-N 471.649 4.014 0 40 JIAB O=C(CN1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1)Nc1ccccc1Cl 22790347 PYBFGZNMAAEGPF-UHFFFAOYSA-N 477.008 4.126 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)cc1 22917063 PTJMXGNACFUHCF-JXMROGBWSA-N 484.600 4.217 0 40 JIAB COc1ccc(CN2CCCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)cc1 23245823 DSVGSNSXAYAPKZ-HHHXNRCGSA-N 470.569 4.498 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1 23900518 ASBZXAWILOZUEG-JOCHJYFZSA-N 455.526 4.463 0 40 JIAB O=C(Nc1cnc2ccccc2c1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 25532106 ZJLBVHPBBJTBSG-UHFFFAOYSA-N 463.481 4.293 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)c1 29993892 VTHPBJBIUMTIKD-OAHLLOKOSA-N 477.542 4.398 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 32116539 QYSQTXSTKJRCTL-UHFFFAOYSA-N 460.147 4.053 0 40 JIAB COc1ccc(S(=O)(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1OC 32609856 GISSOVQJTIFJLZ-UHFFFAOYSA-N 485.484 4.373 0 40 JIAB NC(=O)N[C@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1cccc(Br)c1 32962514 WKICIVIRXQHKMI-HXUWFJFHSA-N 452.352 4.454 0 40 JIAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 33326613 POZGOLAHBMWJHE-IBGZPJMESA-N 483.608 4.006 0 40 JIAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 33670389 ACZMQQQSGGVIRV-UHFFFAOYSA-N 461.547 4.127 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@@H](O)c3ccccc3)nn1-c1ccccc1F)C2 36365178 UOIZZUOVWOUGLL-JOCHJYFZSA-N 473.504 4.063 0 40 JIAB CCOC(=O)C[C@@H](c1ccccc1)C1CCN([C@@H](C)C(=O)NCc2ccccc2OC)CC1 40139326 QDFRYGPFYNDKHG-RDPSFJRHSA-N 452.595 4.149 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2=O)cc1 46018672 YUOFEMOAWJZIBR-IBGZPJMESA-N 454.486 4.404 0 40 JIAB O=C(NCCc1cccs1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421195 UQUGLSUFICMNKO-QGZVFWFLSA-N 464.616 4.288 0 40 JIAB CN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccc(F)cc1 51357616 UNAHNKOENHFIPU-UHFFFAOYSA-N 451.498 4.478 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(C)C)c1=O 57493648 YVIBGYSGYDCHBG-UHFFFAOYSA-N 451.523 4.424 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CNC(=O)CCC1CCCC1)CC2 72282662 LDAMZPCGXNYCIR-RUZDIDTESA-N 456.608 4.326 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 101343349 VCYCGVRFGVUJDQ-CROMWVBPSA-N 489.881 4.098 0 40 JIAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NC(=O)C[C@@H]3C[C@H]4CC[C@H]3C4)cc2)n2c1CCC2 104868311 BOIPLMSOTLTJCK-SZMVWBNQSA-N 450.535 4.439 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 106752726 ADHHBOHGLPHPMY-MFOYZWKCSA-N 480.311 4.377 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1 141133141 YPKNVHDSQADNKS-QHCPKHFHSA-N 485.584 4.033 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119155 ZORWDFKUVUMFJJ-XMMPIXPASA-N 458.624 4.388 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c2ccccc2O1 223363454 OGBHKQGRUFTQIC-HXUWFJFHSA-N 465.015 4.300 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223446944 UPLMEDZQVBKTNI-FQEVSTJZSA-N 477.399 4.007 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223720178 YUGUZFDCQUKFJW-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)s1)c1ccccc1Cl 224013124 NEDALCPOEOGUAU-UHFFFAOYSA-N 477.782 4.229 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224014000 LJAUOHQCEIQAKD-GOSISDBHSA-N 499.460 4.347 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc2c(c1)OCO2 224027442 DYYYTAVEIVBCPJ-BJKOFHAPSA-N 455.543 4.232 0 40 JIAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224543972 SQKMADJXZZNFGV-LBPRGKRZSA-N 485.418 4.397 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224613818 CXQYKRZFYHGIEZ-GOTSBHOMSA-N 456.527 4.453 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1C 224782783 HRHURIAZNHIEJC-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 225153060 WQRBYQUZFJCGEL-NRFANRHFSA-N 496.629 4.476 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1 225195740 QFXPDRZXMQNWGI-UHFFFAOYSA-N 492.648 4.110 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505451 VHGSXZGOEPSUFA-MRXNPFEDSA-N 487.474 4.444 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@H]3C2=O)cc1 248152394 XALHQXDHFNSMKV-RNKNUBGXSA-N 457.313 4.177 0 40 JIAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)cc1NCc1cccnc1 257208840 BNUBDQGOTKRPJA-NRFANRHFSA-N 455.562 4.210 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(F)cc3)Oc3ccc(Cl)cc32)cc1 260846301 LCXJGZQCADYQED-HSZRJFAPSA-N 488.968 4.103 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c(C)c1 408594504 HPPTWQPOZGCRNO-UHFFFAOYSA-N 468.579 4.307 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 408609694 PVCREHDLTORCKW-AWEZNQCLSA-N 462.921 4.262 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408616464 ZCEKBOJNNIAJDT-LJQANCHMSA-N 475.520 4.146 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1C 408652990 PKHHIYSHNZAWCA-SFTDATJTSA-N 450.922 4.148 0 40 JIAB C[C@H](Sc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)C(=O)Nc1nccs1 408980561 FPCHSIKRFVNCMM-BKDCYOLVSA-N 482.612 4.184 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc(Cl)c1O 409057126 ISPOYPUWZZKUCN-SXGWCWSVSA-N 481.357 4.245 0 40 JIAB COc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409159472 UKYRYYNZWJYTPS-SRZZPIQSSA-N 462.483 4.252 0 40 JIAB COc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1 409178441 IFGNTUJUYGSPHV-UHFFFAOYSA-N 475.497 4.368 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 409387778 BKAHRDXIFRMPSI-UHFFFAOYSA-N 498.601 4.472 0 40 JIAB CCc1nccn1CCOc1cccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)c1 585271858 PCGLXDIQCFSIGD-HHHXNRCGSA-N 467.585 4.460 0 40 JIAB COC(=O)C[C@H](c1cccc(Oc2ccccc2)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419591 MNDSFJJKPMHVFV-HSZRJFAPSA-N 473.529 4.315 0 40 JIAB O=C(c1ccc2cccnc2c1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618257514 YTWJHVCFIDQZQM-UHFFFAOYSA-N 469.511 4.075 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2cc(F)cc(F)c2)Cc2cc(F)c(F)cc21 643581363 NPOZDPLHTBMHQP-UHFFFAOYSA-N 465.491 4.354 0 40 JIAB CN1CCCCCCN(C(=O)c2ccnc(O)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582308 RJERMAZWWGEBTN-GGAORHGYSA-N 451.567 4.266 0 40 JIAB COc1ccc(-c2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547138904 HXDYDMOWHREHIG-UHFFFAOYSA-N 450.447 4.109 0 40 JIAB biogenic CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914502 GXHANVNNOKSSTF-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB Cc1ccc(NC(=O)c2c(C(=O)Nc3ccc(Cl)cc3)sc3nc(=O)c(C)nn23)cc1C 957733 MCZKMKKZBXNDIV-UHFFFAOYSA-N 467.938 4.234 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c(OC)c1 972285 LQUKUMMYFVOKKK-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CN(C)CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccncc1 1224052 WJVMLGXWTMBVDI-UHFFFAOYSA-N 464.517 4.041 0 40 JIAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C 1373127 ATBSRSNRGQJFNI-UHFFFAOYSA-N 460.563 4.037 0 40 JIAB Cc1nc(NC(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(Cl)cc1Cl 2661302 SAYKSTIUWOSDMK-UHFFFAOYSA-N 484.295 4.293 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(OC)cc1 2909019 BKFUQDGCTUDKQN-UHFFFAOYSA-N 495.582 4.032 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(F)ccc3F)nc3ccccc3c2=O)c1 3249639 NWDLIYGDIINTMW-UHFFFAOYSA-N 453.470 4.403 0 40 JIAB O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1Cl 3396627 OJNZPGODKYYMGN-UHFFFAOYSA-N 469.744 4.426 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2 3415714 NAXYODHPQGYDDC-GOSISDBHSA-N 486.981 4.280 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)c1 3440075 OALZTGKEAKSEKQ-UHFFFAOYSA-N 464.503 4.055 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)C(c2ccccc2)c2ccccc2)C[S@](=O)C3)cc1 8919722 WEFKPRWLJUJUTF-MGBGTMOVSA-N 457.555 4.414 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1 8987418 SYSZDFWCYQPOMY-FQEVSTJZSA-N 456.011 4.446 0 40 JIAB COc1ccc(C2(C(=O)NCC3(c4ccc(OC)c(OC)c4)CCCC3)CCOCC2)cc1 8992095 DGAVXBFFHKFYSA-UHFFFAOYSA-N 453.579 4.389 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 9094706 JLUAGAKCXJHMNE-IBGZPJMESA-N 464.301 4.049 0 40 JIAB O=C(N[C@]1(C(F)(F)F)N=C(O)N(CC2CCCCC2)C1=O)c1cccc(C(F)(F)F)c1 9158413 WBMQUKXPOBUPSM-KRWDZBQOSA-N 451.367 4.030 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccnn3Cc3ccccc3)cc2)cc1 9592824 UGGRIBOBHBGTKL-UHFFFAOYSA-N 490.585 4.082 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@H]3CCSc4ccccc43)cc2)cc1 9778048 WNXSMSUEWXGJLF-QHCPKHFHSA-N 480.611 4.335 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1C 9793450 NFMKQIMJLBXCQD-UHFFFAOYSA-N 451.552 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)cc1 9985985 YYLWPIIRKJPXKS-UHFFFAOYSA-N 492.903 4.185 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)COc1c(C)cc(C)cc1Br 10119986 CSFPBGPUPDXQJK-UHFFFAOYSA-N 488.367 4.258 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c2ccccc12 10187222 YBLOBSDKRWVGIX-INIZCTEOSA-N 450.969 4.355 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1NS(C)(=O)=O 10331272 SWVPJIAVJPNRCJ-KRWDZBQOSA-N 451.548 4.110 0 40 JIAB O=C(c1ccc(COc2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12623502 ZXUCLZUNURMYRT-UHFFFAOYSA-N 476.554 4.159 0 40 JIAB CC(=O)c1ccc(OCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)cc1 12765734 ZCEYMVLGAIINTL-UHFFFAOYSA-N 478.570 4.416 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)c1C 13131367 OZTVZGXFZNGAGE-UHFFFAOYSA-N 454.479 4.032 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506042 SUYNWZLBENHQCN-QFIPXVFZSA-N 469.538 4.043 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)c1 13506953 MENZEIZQFFTYCC-AREMUKBSSA-N 489.572 4.160 0 40 JIAB Cc1cccc(CCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 13646885 ZXEZTLITFMHHCY-UHFFFAOYSA-N 452.576 4.302 0 40 JIAB O=C(Nc1ccccc1Br)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680112 ULUGZWVZSXGRSG-NRFANRHFSA-N 487.375 4.185 0 40 JIAB O=C(c1cccs1)N1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)CC1 13730195 DDMWHDYVAVRPJP-UHFFFAOYSA-N 476.627 4.350 0 40 JIAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c1 15956883 KEKPWUFWEMJLKP-DVZSRJOUSA-N 465.546 4.341 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCCc4ccccc43)cc2)cc1 16023074 XVGWWTSGSOBBBQ-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB CC(C)c1ccc(-c2nnc(NC(=O)CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)s2)cc1 16046664 KGUAAODHLLLVBL-RUZDIDTESA-N 475.574 4.051 0 40 JIAB CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1cc(Br)ccc1OC 16735150 MSPFGTDPHXZJTA-GOEBONIOSA-N 453.358 4.060 0 40 JIAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)oc2ccc(Cl)cc12 18119080 BDSFHGRANSJLTQ-KBPBESRZSA-N 462.955 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)C(C)C)cc1 18408603 PKAINHNLISXHTJ-VWLOTQADSA-N 480.586 4.147 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19818263 VYFIHEDERFVGKD-GOTSBHOMSA-N 465.550 4.215 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 19940766 HGXZZUKWHBOZCY-RUZDIDTESA-N 454.578 4.394 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 20079803 IUPDEFASPOGTBV-MHZLTWQESA-N 494.574 4.467 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OCC 20455915 JAURLWYCRPPNJP-HXUWFJFHSA-N 488.650 4.212 0 40 JIAB CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)CCCNC(=O)c1ccco1 21600458 HOTGXPRVIUGRIO-UHFFFAOYSA-N 456.520 4.342 0 40 JIAB CCCn1c(COC(=O)CCC(=O)c2cc(C)sc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 22040685 CXVAYLVMNDQDPH-UHFFFAOYSA-N 491.635 4.081 0 40 JIAB c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc(-n5ccnc5)nc4)c23)c1 22384938 JDAHNYOUIOEJGJ-UHFFFAOYSA-N 489.630 4.445 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3ccccc3)no2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22930429 JIPQZUDVNZXXFW-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB CC(C)n1ncc2c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc(-c3ccco3)nc21 23745624 DUOZSPXKIBASAK-HXUWFJFHSA-N 465.579 4.137 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cc1 24227622 SPIROIRBGYRETF-UHFFFAOYSA-N 490.585 4.013 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)/C=C/c1cc(C)n(Cc2ccco2)c1C 24972345 DKYJXZMKLKGNON-MDZDMXLPSA-N 490.560 4.062 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3c(F)cccc3Cl)C3CC3)CC2)cc1 25050362 POAWLIPSZQZKPV-UHFFFAOYSA-N 480.989 4.080 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl 25329858 UTWMOHMMZVHQFZ-UHFFFAOYSA-N 480.030 4.188 0 40 JIAB COc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 25480563 XXBYDHMMYPBHLF-IAPPQJPRSA-N 455.558 4.284 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCCC4)cc3)cc2)n1 30853281 AYMNNWNCRIEUOF-UHFFFAOYSA-N 479.606 4.132 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)CCc1c(C)nn(-c2ccccc2)c1C 32716640 DSAHSHKWIXVACM-UHFFFAOYSA-N 454.958 4.181 0 40 JIAB CC(C)n1cnc2nc(CSc3ccccc3NC(=O)COc3ccccc3Cl)cc(=O)n21 33014345 RHLXLRZZDSVUBD-UHFFFAOYSA-N 483.981 4.435 0 40 JIAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1F 33255022 GGFOYSJKSHYDTL-UHFFFAOYSA-N 491.523 4.296 0 40 JIAB O=C(CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1)N1CCN(c2ccc(F)cc2)CC1 33326007 PTORRZURCSCDHN-NRFANRHFSA-N 466.582 4.228 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 33467442 DDGWCFPBMFNVJK-INIZCTEOSA-N 489.391 4.334 0 40 JIAB COc1cccc(CNC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)c1 35533888 LBJRAFSDEKIEMN-UHFFFAOYSA-N 477.615 4.066 0 40 JIAB Cc1nc2c(C(=O)NCCC3=CCCCC3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 35682999 VILSIFVTTKHDHL-OAQYLSRUSA-N 478.618 4.387 0 40 JIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 41076613 WRCKVVGQEXYTQH-OAQYLSRUSA-N 476.558 4.404 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(Cc3ccccc3)CC2)cc1 57222874 HXBDKMVWZNCBJY-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB O=C(CN[C@H](c1ccccc1)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 57290207 WMMVNCHYGFGWQN-XMMPIXPASA-N 488.009 4.425 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)Nc1ccc(F)cc1 57523157 XFYKXFPBLZFEFR-INIZCTEOSA-N 453.495 4.192 0 40 JIAB COc1ccc(N([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 58004339 BQYDOVOZDQUEJN-NRFANRHFSA-N 463.621 4.125 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1OC 67319535 LRZHTFRQDOWPCD-QGZVFWFLSA-N 492.601 4.317 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nncn2CCc2cccs2)N2CCCCC2)cc1 69497586 GLXGAUVXGYBKKK-JOCHJYFZSA-N 485.679 4.026 0 40 JIAB C[C@H](C(=O)Nc1cccc(CSc2ccccn2)c1)N1CCC(CCN2CCOCC2)CC1 70021929 NQGGLEXBOGEYHY-OAQYLSRUSA-N 468.667 4.135 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)n(CC)c12 100820413 QUYZDQRVUGJPCZ-IZHYLOQSSA-N 487.647 4.427 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 107586286 JGVKRDUEZRKHMZ-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N1c2ccccc2C[C@@H]1C 222803035 MEIGNTWFDHNCCG-KRWDZBQOSA-N 454.523 4.292 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 223471941 RYKGRJMMTJFTEY-IBGZPJMESA-N 458.624 4.271 0 40 JIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224082269 RWWBZJOXWZFQAG-OAHLLOKOSA-N 467.791 4.077 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3cccs3)no2)c1 224198154 MJEMIIOTMQXXFP-ATVHPVEESA-N 450.545 4.255 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 224755995 CCZPSSNXYJIARZ-JOCHJYFZSA-N 491.657 4.247 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)c(C)c1 224814603 SSOKGZYCBRWTOG-UHFFFAOYSA-N 488.556 4.357 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1Cl 224820552 ISVXEQFCCGELCR-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225578211 CFZVOKHARCDEKF-YKSBVNFPSA-N 477.605 4.093 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCCCC1 225783546 NSVKEIUAGHQLKB-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225935805 KMEOAKGJHQPOPY-UHFFFAOYSA-N 494.613 4.239 0 40 JIAB O=C(O)c1cc(Br)c(NC(=S)NC(=O)C2CCCCC2)c(Br)c1 226354682 JKMDYHKFYSROGT-UHFFFAOYSA-N 464.179 4.303 0 40 JIAB COc1cccc(OC)c1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccc(F)cc3)o2)C1 257229940 GACDOQHZNFZZPE-SFHVURJKSA-N 454.498 4.207 0 40 JIAB Cc1cc(C)n(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257269357 MPQDWCWEKHQEHQ-IBGZPJMESA-N 452.990 4.083 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(OCC(=O)O)cc4)CC[C@@H]3O[C@H]21 257333906 YDQHTUYAVKNLTQ-PVLDIMPDSA-N 467.562 4.298 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3cc(C)ccc3OC)ccc21 408586924 ADOUHOXDVBHXTQ-QGZVFWFLSA-N 465.575 4.437 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1Cl 408604153 LDSYIPCZWPMWCE-UHFFFAOYSA-N 488.949 4.238 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408658657 VDSHCCRLMVMYEG-RTWAWAEBSA-N 450.922 4.230 0 40 JIAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1Cl 408662571 KDGPQHGQQBETJE-UHFFFAOYSA-N 474.941 4.362 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408665959 ZTJFQSNHRQVMCF-NBCNXNJRSA-N 450.922 4.086 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O 408688694 WVRRUAWYNNSPMC-IBGZPJMESA-N 464.953 4.442 0 40 JIAB Cc1ccc(NC(=O)N=c2[nH]nc(CC(C)C)s2)cc1NC(=O)N=c1[nH]nc(CC(C)C)s1 408718292 QUTHOFBXASUEMO-UHFFFAOYSA-N 488.643 4.227 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c(C)c1 409348892 TWLJLPXSMYHOPQ-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3)n2CC)c1 409361486 CKBORPOOMFZGBQ-UHFFFAOYSA-N 495.605 4.085 0 40 JIAB O=C(c1cc2cc(Cl)ccc2o1)N1CCO[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643554850 MRZAHUYNJNSDTE-SANMLTNESA-N 482.964 4.219 0 40 JIAB COc1ccc(CCC(=O)N2Cc3cccc(C)c3NCC[C@H]3CC[C@@H](C2)N3C)cc1OC 643574331 PXFZGOYWWKTNAY-PKTZIBPZSA-N 451.611 4.252 0 40 JIAB CCN1CCCCCCN(C(=O)c2cccc(N)n2)[C@@H](C(C)C)COc2ccccc2C1=O 643584710 VNNMYYOGZLPRQV-JOCHJYFZSA-N 452.599 4.246 0 40 JIAB CN(Cc1ccccc1)C(=O)N1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1 1124056973 QSUKYLPJNJGISN-MHZLTWQESA-N 488.657 4.092 0 40 JIAB Cc1ccc2nc(-c3cccs3)cc(C(=O)Nc3cccc(C(=O)N(C)CC(N)=O)c3)c2c1 1525554908 JNADZUKOCFDSLK-UHFFFAOYSA-N 458.543 4.081 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1 926216 HMNXMVOXTNKXCN-UHFFFAOYSA-N 472.593 4.215 0 40 JIAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)cc1 1899321 DJPGNNIDSCDZQV-GTWFGUSFSA-N 478.573 4.325 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 2622594 NNBKGUJDKXFMSR-UHFFFAOYSA-N 486.494 4.231 0 40 JIAB C[C@@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)nc2N1 2769290 JYZZLMCAYDTVLQ-YMTOWFKASA-N 456.284 4.092 0 40 JIAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c(C)c1 3108095 FYWZCQMUJIRKTC-UHFFFAOYSA-N 471.604 4.009 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc3ccccc3c2=O)cc1 3268688 LZHYIVILHQABIV-UHFFFAOYSA-N 486.597 4.262 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(F)cc3)cc2)nc(C)n1 3353136 SUKRFVIOBVZTRB-UHFFFAOYSA-N 460.556 4.154 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cc(Br)cc3C)cc2)no1 3656372 IUWFPTFRQZLOSL-UHFFFAOYSA-N 494.367 4.181 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)cc2)CC1 4109499 DQKRHNZVUNPDPS-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 5415248 LXEBFOSLXUGMNR-QFHJOOASSA-N 492.479 4.419 0 40 JIAB biogenic,in-vitro C[C@H](NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3)c1ccccc1 6283128 HSUFZQCCBIXTGE-INIZCTEOSA-N 461.543 4.488 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)N(C)c4ccccc4)nnc23)cc1 8725836 HEEHJNHUSMFZAW-KRWDZBQOSA-N 485.569 4.186 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1nnc2ccccn12 9129708 DCUROMLDRVHTJN-AWEZNQCLSA-N 464.922 4.174 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)c1ccccc1 9130155 WQLUJHAJGBOSFM-XXBNENTESA-N 453.546 4.055 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(OCc2cscn2)cc1 9255757 FZEDMVVQYPSHIB-UHFFFAOYSA-N 452.561 4.421 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)sc1C 9303232 CEVJYURROPRCMY-LLVKDONJSA-N 499.449 4.245 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 9690830 MFBDRVWPZHGLSX-QHCPKHFHSA-N 471.561 4.194 0 40 JIAB Cc1nn(Cc2nc(-c3cccc(Cl)c3)no2)c(C)c1S(=O)(=O)N1CCc2ccccc21 9691114 DIDNEYJNBALSSU-UHFFFAOYSA-N 469.954 4.003 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3=O)c2)cc1 9780205 TZAZZUFQESXTMB-UHFFFAOYSA-N 463.559 4.199 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CSc1ccc(F)cc1 9816213 LPJKZTQLNHFTRY-UHFFFAOYSA-N 470.522 4.104 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccccc32)cc1 9856907 DQGVQEVVHIJTRA-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(Cl)ccc32)c1 9857132 VPAKZQNBBUZGIS-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CCOc1cccc2cc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N(CC)CC)c3)c(=O)oc12 9957219 KEIYHRVTOREGAA-UHFFFAOYSA-N 478.954 4.128 0 40 JIAB Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1C[C@@H]1CCCO1 9972282 XYRKERQLRYSNDV-IBGZPJMESA-N 472.570 4.099 0 40 JIAB COc1ccccc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 10007621 MYLBJLCLCKMGNK-UHFFFAOYSA-N 484.643 4.416 0 40 JIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187169 PLEDMLIVLMHEAJ-CQSZACIVSA-N 471.988 4.456 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 10448560 KBHBUEUDDXFBAK-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c12 11696220 AKJXTRFDYHQFRR-YXJHDRRASA-N 472.636 4.136 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)cc1 12139414 DQNPVSHJQYDTEE-UHFFFAOYSA-N 487.588 4.033 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(F)cc2)n1 12464156 INPBKESFIOEVMF-QFIPXVFZSA-N 480.565 4.340 0 40 JIAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12465725 HIEOWELKJWHLKO-LLVKDONJSA-N 462.405 4.456 0 40 JIAB COc1ccc([C@@H]2[C@@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)COC(=O)CCC2CCCC2)cc1 12542390 OLJPNTOGBSLKPQ-IZLXSDGUSA-N 489.572 4.339 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SC[C@H]4CSc5nnc(-c6cccnc6)n54)nc(N)c23)C1 12545472 KMZDCTQTHICJQE-YPMHNXCESA-N 467.649 4.491 0 40 JIAB CN(C)[C@@H](CNC(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)c1ccccc1 12565238 SKLCZBGBLHYFQB-NRFANRHFSA-N 485.057 4.032 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H](C)Oc1ccc(Br)cc1 12915809 LWBWPIJPKBJTDG-LBPRGKRZSA-N 464.747 4.155 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 12971341 FUHRMWVDZFBOQG-XMMPIXPASA-N 481.618 4.462 0 40 JIAB COc1ccc(CN(C(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)C2CC2)cc1 12978674 QETUUMQJSIJRQP-UHFFFAOYSA-N 472.541 4.320 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 13120638 KEALQJIRBFFRHT-NWDGAFQWSA-N 466.394 4.332 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498448 QEHWVAHHUXBVLF-ZCYQVOJMSA-N 490.608 4.249 0 40 JIAB Cc1cccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 13500428 CMDVKDBQBAJYPG-XMMPIXPASA-N 472.549 4.457 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13507773 SCDKWGYIQFPCMP-AREMUKBSSA-N 489.572 4.241 0 40 JIAB Cc1cccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)c1 13648903 XSJZJRADSLXGCF-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB COc1cc(CCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1OC(F)F 15135412 DIRTXSLBYSISSI-UHFFFAOYSA-N 482.530 4.131 0 40 JIAB CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc21 15867634 WECIURDYDJLTJO-UHFFFAOYSA-N 450.358 4.429 0 40 JIAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccccc2OC(F)F)NC(=S)N1c1ccc(C)c(F)c1 16503075 UMBVNQMKZAJQBU-OAQYLSRUSA-N 491.535 4.304 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)OCc3cc(=O)oc4cc(O)ccc34)s2)cc1OC 16550707 OCQPBYVWIAKZIT-UHFFFAOYSA-N 453.472 4.305 0 40 JIAB Cc1cc(NC(=O)[C@@H](OC(=O)[C@H](C)Oc2ccc(Br)cc2)c2ccccc2)no1 16815594 MKRVLKRUHFYSGG-LIRRHRJNSA-N 459.296 4.436 0 40 JIAB CCc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 16846343 HTDMNBMGVWHMQQ-UHFFFAOYSA-N 455.605 4.074 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903008 XLGGBAHDRDQTIE-GHTZIAJQSA-N 475.520 4.144 0 40 JIAB CC[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)c1ccccc1 18153659 DOLFGEPXFQIXNF-SFHVURJKSA-N 466.559 4.182 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1 20007031 DTEODSYPBSOIKL-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009740 QTPDIDBLKQCDEG-HXUWFJFHSA-N 488.993 4.276 0 40 JIAB Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 22109222 KKEOTIBPRAHSIB-UHFFFAOYSA-N 482.835 4.477 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22273924 MZPHQBHZDOKEEZ-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1cccc(Cl)c1 22610712 ALUYXSQHFPZDDA-UHFFFAOYSA-N 491.935 4.337 0 40 JIAB CCn1ncc(-c2ccnc3cc(C(=O)N4CCN(Cc5ccc(Cl)c(Cl)c5)CC4)nn23)c1C 22818660 IYXYRZPNRYZUHJ-UHFFFAOYSA-N 498.418 4.186 0 40 JIAB O=C(Nc1ccncc1)C1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1 24700810 VPSBDQPUMAXEEP-UHFFFAOYSA-N 477.874 4.430 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)cc1 24926525 HAZKOIQPBWGMEN-AREMUKBSSA-N 493.629 4.453 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(OCC(C)C)cc3)on2)N2CCN(C)CC2)cc1 28296140 UIJHKYNTCJAJHC-SANMLTNESA-N 476.621 4.403 0 40 JIAB CCOc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 30752356 KGOMLQTVXAZMFL-UHFFFAOYSA-N 450.988 4.089 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)cc1C 32125170 DRNAMOQOUVFJGI-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(Sc3nc(C)nc4sc5c(c34)CCCC5)n2c1 32857671 VNYSDWBQLZDHTR-UHFFFAOYSA-N 488.664 4.103 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)c1ccc(S(C)(=O)=O)cc1 32932259 WEVCEPCFRQAHMD-SJCJKPOMSA-N 475.920 4.004 0 40 JIAB CSc1ccc(CNC(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)cc1 33282497 ISVHPSJUURWVPH-UHFFFAOYSA-N 460.607 4.239 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(Cl)cc4)c3N)c(C)o2)cc1 33291794 XMLPYAUGGJMGHL-UHFFFAOYSA-N 452.902 4.176 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 37021538 WBTWFRRDTVAMLV-DVECYGJZSA-N 479.602 4.361 0 40 JIAB COc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 37242764 UCEGJTAQUBKYER-KHMOSXFSSA-N 454.567 4.019 0 40 JIAB biogenic CCN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc(Br)cc1 39985334 ZSLOEOVQOPSRSU-UHFFFAOYSA-N 494.180 4.000 0 40 JIAB O=C(Nc1cccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)c1)c1ccc(Cl)cc1 41085935 YPHHUDKBMCPNFB-UHFFFAOYSA-N 480.933 4.291 0 40 JIAB COc1c(-n2nc3ccccc3n2)cc(C)cc1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2 41107900 LZABBSNRCGOMTC-UHFFFAOYSA-N 466.607 4.232 0 40 JIAB CN(c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 44857335 XBJGNNNABFCDRG-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 44946164 ZOOYSIOHXHYABI-UONOGXRCSA-N 459.395 4.424 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)c(C)c2)c1 57222859 FLDYRIHFWPBOIJ-UHFFFAOYSA-N 487.600 4.430 0 40 JIAB CCOc1ccc(NC(=O)CSC2=NN(C)CC(Oc3ccc(Br)cc3)=N2)cc1 62750967 QFONVGOJILXBNP-UHFFFAOYSA-N 477.384 4.213 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCCCC2)cc1 68705199 RIBVVKMCOBCMSE-GDLZYMKVSA-N 488.632 4.068 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCc1cccc(CN2CCCCCC2)c1 71845459 DJKDAXBQJGTYOP-LJAQVGFWSA-N 488.632 4.068 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)cc2c1 96116398 PCCKPGXWXHRKFN-QGZVFWFLSA-N 481.460 4.457 0 40 JIAB biogenic COc1cccc(CCNC(=O)c2cc(-c3cn(-c4ccccn4)c(C)n3)n3ccccc23)c1 96154971 SDUHOAUTDCYBOA-UHFFFAOYSA-N 451.530 4.477 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(OC(F)F)cc3)C2=O)cc1OC 96398811 QACNFURPSGTMHX-CPNJWEJPSA-N 492.500 4.162 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)n(C)c12 100820384 IPRNNQSDBOZRCR-JBKGGCNYSA-N 487.647 4.046 0 40 JIAB COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc5ccccc5c3)C(=O)[C@@H]42)cc1OC 101508099 KUFVPMFFUDQHPY-QGIFYKEFSA-N 468.509 4.032 0 40 JIAB C[C@@H](c1ccc(Br)cc1)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 102157327 WKGYIJPAKTYYHC-XRSGRFKNSA-N 468.347 4.036 0 40 JIAB C[C@@H](NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)[C@H]1C[C@H]2CC[C@H]1C2 106520640 YRQLSGXDCVWWPF-XODKDNOYSA-N 491.661 4.293 0 40 JIAB COc1cc(OC)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 208193210 IZXKWEZKZBABGE-LLOYEMPKSA-N 492.616 4.083 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 222491003 PRVDODKWLVSEKE-OAQYLSRUSA-N 461.400 4.468 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Br)cc1 223376099 ACFBGLUXYHPIFB-HXUWFJFHSA-N 479.440 4.244 0 40 JIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223495540 WUBQTTMTVWICIB-QHCPKHFHSA-N 457.574 4.176 0 40 JIAB COc1ccc(OC)c(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 223822784 SWPRCWLKGWMGAY-RGEXLXHISA-N 468.531 4.192 0 40 JIAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224690275 JDYNEARBWJZYPM-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1OC 224733423 SMVCJVIABKEXCX-LJQANCHMSA-N 482.602 4.204 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224799015 CDKSFYCXTYKTHU-UHFFFAOYSA-N 477.011 4.039 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 224839379 QTBRYUUHJJKMPQ-LLVKDONJSA-N 465.786 4.299 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225217847 DZTZCJGEYMJIEZ-JOCHJYFZSA-N 483.996 4.050 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)s1 225588831 WCJFTADMTZEDCM-UHFFFAOYSA-N 462.622 4.177 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1 225660244 FPANLKOIMRGOAQ-UIOOFZCWSA-N 498.612 4.277 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 225868785 SXXUJAROBKATIX-GOSISDBHSA-N 468.575 4.328 0 40 JIAB O=C(NCCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)c1cncc(O)c1 257228205 FSULTAAJVBGITL-HXUWFJFHSA-N 487.482 4.070 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3ccncc3c2)CC1 257339123 ZAHFECNURGDODY-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1ccc(F)cc1F 408528480 GIGDBKHWKYLDQG-UHFFFAOYSA-N 478.904 4.387 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 408533786 QSBCYECQOWCPQN-UHFFFAOYSA-N 472.950 4.118 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1NC(=O)c1ccccc1 408561419 SGMQWCBIYXZPAC-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1Cl 408562068 XOHHWGDWSDUHIL-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408648143 JQYNJJBZFKGIDG-XFQXTVEOSA-N 468.937 4.010 0 40 JIAB COc1cc([C@H]2NC(=O)NC(C)=C2C(N)=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408811965 AVRANOCRZQXGFQ-QGZVFWFLSA-N 470.740 4.348 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 408927595 XZILWAZVJHATQX-UHFFFAOYSA-N 470.522 4.063 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cccc(Cl)c3Cl)c2=O)=N1 409033864 MEPFYLUJTHZXIY-KEWOFRHOSA-N 473.381 4.105 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2)C3=O)cc1 409180030 VLGFQDFAEYSEHR-UHFFFAOYSA-N 477.856 4.106 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 409234496 LCBLRFPKQNRNIT-HZHRSRAPSA-N 485.540 4.422 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)cc(Br)c1O 409352317 YDIRTHLEXANMFH-RQZCQDPDSA-N 491.363 4.455 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409353806 RUPKUCDLMITJIB-LBPRGKRZSA-N 487.010 4.300 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 409412212 UDTMQBIPUFXVSG-UHFFFAOYSA-N 495.601 4.041 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561485 OJTGDUGKQBKDJZ-NDEPHWFRSA-N 480.653 4.269 0 40 JIAB O=C1CN(Cc2ccccc2)Cc2c(cccc2C(=O)NCCc2ccccc2)OCCCCCN1 643573627 SVXPLFBOXZFIQL-UHFFFAOYSA-N 485.628 4.340 0 40 JIAB O=C(NC(=S)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Cl)cc1 676684 NPRQYZFFNCMOGJ-UHFFFAOYSA-N 452.001 4.078 0 40 JIAB CCC(=O)Oc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 684296 NWUVBDQMPNOIFP-JOCHJYFZSA-N 450.520 4.410 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)cc2c1 918162 GMIHNULBXAPMSK-UHFFFAOYSA-N 452.507 4.067 0 40 JIAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 1106814 PITVWYDQPSLXAI-UHFFFAOYSA-N 471.337 4.233 0 40 JIAB Cc1cc(=O)n2c(C(=O)Nc3cccc(C(=O)OC(C)C)c3)c(C(=O)Nc3ccccc3)sc2n1 1907060 PPJOEXWPTBUBDY-UHFFFAOYSA-N 490.541 4.134 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 2094361 LGVMJKCDBSTUEM-IBGZPJMESA-N 491.565 4.273 0 40 JIAB biogenic CCCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@H](C)C2 2107021 UCHBDBXLCBLYSX-YESZJQIVSA-N 485.675 4.418 0 40 JIAB biogenic COc1cc(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC 2291895 XRTLGVPUCSMGGT-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2cc(OC)ccc2OC)cc1 2345737 YTHDCUCOECLFQM-DNRSQYFGSA-N 454.567 4.019 0 40 JIAB O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC[C@@H]1CCCO1 2601821 BMQHBVYBDFMETN-AWEZNQCLSA-N 499.035 4.277 0 40 JIAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1 2680754 RNBPIVWVLPXNAO-CVGPFBNFSA-N 478.639 4.217 0 40 JIAB O=C1[C@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N12 2964414 KJXXVJGQEWVSJT-NRFANRHFSA-N 499.983 4.483 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 4647778 YOQKOZSDWGZIRA-QGZVFWFLSA-N 470.522 4.427 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)nc1C 6193468 ZYDNJBFAMGYRFH-UHFFFAOYSA-N 455.565 4.090 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccccc3n2)cc1 8619668 SBQTXYFKHKUBHY-UHFFFAOYSA-N 472.501 4.023 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccccc3C)cs2)c1 8850077 YOGMCFOQIWJWHC-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCCc3c[nH]c4ccccc34)cs2)cc1 8851692 DEWYEUKJOWHAOX-UHFFFAOYSA-N 480.615 4.265 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)ccc1F 9464687 VNVIMVJXSIYEGE-UHFFFAOYSA-N 491.566 4.003 0 40 JIAB CSc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)cc2s1 9504731 GKKLOSDVFRHCPB-UHFFFAOYSA-N 453.636 4.119 0 40 JIAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(C)cc1 9508938 ITNZGTVZZHOLRS-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)c1 9823017 SFKOCIYVCZVTRE-UHFFFAOYSA-N 482.021 4.421 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2c(C)nc3ccccc3c2=O)cc1 9865124 ZWLYNUKXLYOLJC-RUZDIDTESA-N 452.514 4.091 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2I)c(Br)c1 11439483 NYZTZZIHMPDWGE-UHFFFAOYSA-N 474.092 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2nc3ccc(C)cc3s2)cc1 11612779 FZIGHSWHSNQUMI-INIZCTEOSA-N 459.593 4.185 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C1=O 12522445 LTHJDXXZPNAGNK-HSZRJFAPSA-N 474.483 4.101 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 12525996 NEWRCPYUHOCCFK-UHFFFAOYSA-N 455.624 4.406 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(OCc2cscn2)cc1 12552525 HQNVLLKRRGBTBG-UHFFFAOYSA-N 472.573 4.232 0 40 JIAB COc1cc(CNC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1 12763848 WMTOXJBTVKWCSY-UHFFFAOYSA-N 481.980 4.114 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 12798734 WLSDYOATEYGLIR-INIZCTEOSA-N 464.393 4.106 0 40 JIAB CCN1CCc2nc3ccccc3c(C(=O)NCCc3ccc(OC(F)F)c(OC)c3)c2C1 12819539 PFWDAQVFQGPXPN-UHFFFAOYSA-N 455.505 4.195 0 40 JIAB O=C(NC[C@@H](c1ccccc1Cl)N1CCCC1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12915222 LXSKLHDZRYSAGU-QHCPKHFHSA-N 476.042 4.082 0 40 JIAB CCCOc1ccc(NC(=O)NCC(=O)Nc2cc3c(cc2Cl)OCCO3)cc1OCCC 13020986 WGBXKNOOGYKUON-UHFFFAOYSA-N 477.945 4.449 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13032158 WSAKYASBMFKUHT-RUZDIDTESA-N 489.576 4.421 0 40 JIAB COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 13108562 YLUPNAIEXGRZLB-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(C)(C)C)cc1S(=O)(=O)N1CCCCC1 13149452 QEWRSUPUABOJFP-UHFFFAOYSA-N 472.607 4.263 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Oc4ccccc4)cc3)c2)C[C@@H](C)O1 13164435 YOAGESYPZNCOPT-RTBURBONSA-N 467.543 4.496 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495000 LLKUXIIFVDUPNR-UKILVPOCSA-N 490.583 4.295 0 40 JIAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499324 KSNFBSWIWUFIDQ-QHCPKHFHSA-N 480.613 4.062 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)o1 13507494 AJRSNQHVXLDUBG-DEOSSOPVSA-N 481.524 4.273 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 13562488 GSCFDHIZOAJHGW-ROUUACIJSA-N 494.617 4.058 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c(C)c1 13632817 YMHLJBRGKGADGT-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc(CN5CCOCC5)cc4)o3)cc2C1 14141945 WWDXEHYUBGNQCE-MRXNPFEDSA-N 484.647 4.486 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccc(Cl)cc1C(F)(F)F 15042079 USALEFHMLWPXFS-UHFFFAOYSA-N 455.864 4.354 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](CCSC)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 15389548 XGLGNTHEPGELDY-GOSISDBHSA-N 477.435 4.431 0 40 JIAB COc1ccc(CCC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1 15780795 GUKOSUYPEBSNFF-JOCHJYFZSA-N 459.589 4.029 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)c1 16959946 GSJAOLATIYYIPX-UHFFFAOYSA-N 476.602 4.296 0 40 JIAB O=c1c2ccccc2nc(SCc2nnnn2-c2ccccc2)n1CCCc1ccccc1 17727348 GJNSCYJMGIXJTB-UHFFFAOYSA-N 454.559 4.297 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 19856070 GNYFRQOLWSUABL-UHFFFAOYSA-N 479.602 4.359 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N[C@H]1CCCc2ccccc21 20010950 QPJPHXKJEZTWNO-DEOSSOPVSA-N 452.551 4.210 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449618 YTIPATBWHKJRNQ-HNNXBMFYSA-N 468.506 4.005 0 40 JIAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20458494 BTEKCMYRXVTAQW-KRWDZBQOSA-N 479.440 4.177 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)c(OC)c1 20766112 YJWROJGJPZBNIH-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB CCOc1ccccc1-c1nc(CC(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cs1 22305340 GEUGJFDVLAQRNY-IYBDPMFKSA-N 472.636 4.456 0 40 JIAB CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21 23967777 WMVUWECASUVRPO-UHFFFAOYSA-N 454.529 4.044 0 40 JIAB OCCN1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C(F)(F)F)c2)CC1 24102718 DDMANEZHBKFTLP-UHFFFAOYSA-N 467.495 4.221 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCCCC1 26116768 AYLLVZDFTIJRIQ-UHFFFAOYSA-N 489.663 4.364 0 40 JIAB COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(SC3CCCC3)cc2)cc1OC 30183467 RNRZUGARHZNQNG-UHFFFAOYSA-N 464.609 4.046 0 40 JIAB O=C(NCCC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1)c1ccco1 32809441 JGBRVQQIZPZCEM-UHFFFAOYSA-N 457.983 4.126 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C)cc4)c(OC)c3)C2=O)o1 34721379 IDPFLVUXSUAUDI-NDENLUEZSA-N 476.485 4.055 0 40 JIAB CC1=C[C@@H](CN2CCN(c3ncccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccncc2)o1 35442656 NZQNQPNIMSSLCS-HJOGWXRNSA-N 473.625 4.141 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)c(Cl)c2)cc1 38753101 KCPDFWSDGIIYBF-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB Cc1ccc(-c2noc(CCC(=O)NN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 39996841 UVOOIBDWTNAMFB-UHFFFAOYSA-N 481.600 4.416 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3cccc(F)c3)n2)cc1 41104903 NENPQURHZZOZCW-LJQANCHMSA-N 494.548 4.166 0 40 JIAB O=C(c1cccs1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1 44974757 DRVPUZIMTALBFI-UHFFFAOYSA-N 485.612 4.260 0 40 JIAB CCCn1c(=O)c2sccc2n2c(CCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)nnc12 45895882 ISTOJUBJHAFATQ-SBNSQYLKSA-N 467.639 4.169 0 40 JIAB CCOc1ccc([C@@H](C)NCC(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1OCC 49590301 COUYOYTUFPMNEQ-HXUWFJFHSA-N 479.577 4.395 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(Br)cc1Br 54362996 UTCAAJBACVJNSY-UHFFFAOYSA-N 488.245 4.027 0 40 JIAB C[C@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1cc(F)ccc1N1CCN(C)CC1 58161400 XYVNLFDKQGLXAZ-IBGZPJMESA-N 460.553 4.321 0 40 JIAB CC(=O)Nc1ccc(Br)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 62626173 UQJBPHCYZSJVCW-GFCCVEGCSA-N 495.171 4.162 0 40 JIAB CCCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 89960409 YCDZONMHMVMJAI-UHFFFAOYSA-N 458.653 4.119 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccc4ccccc4c3n2C)cc1 100844374 JLQGRLBZATYLPD-WCWDXBQESA-N 453.589 4.165 0 40 JIAB O=C(O)C12C3(Cl)[C@@]4(Cl)C5(Cl)C(Cl)(Cl)C(Cl)([C@]14Cl)[C@]2(Cl)[C@]53Cl 104078530 KIPHSYRNRBDUBB-WCTKRSPPSA-N 472.193 4.143 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1 108836454 IPOXZLLIWHZLHZ-QHAWAJNXSA-N 470.610 4.407 0 40 JIAB COc1cccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 222545786 NTJCQCGNNUMASM-AWEZNQCLSA-N 457.379 4.066 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1 222644130 YKYDSGZJQKSCFY-HSZRJFAPSA-N 465.391 4.378 0 40 JIAB COc1ccc(C(=O)N(C)c2ccc(C)c(C)c2)cc1S(=O)(=O)NCCc1ccccc1 222930726 MOZHWRMWPRQILE-UHFFFAOYSA-N 452.576 4.110 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223266298 GAABSCONBDJFHO-AREMUKBSSA-N 486.612 4.475 0 40 JIAB C[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223288372 IPLKEUGCNUZBLG-NSHDSACASA-N 471.391 4.305 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)s2)cc1 223326138 DOCPPZPUYQUEKW-UHFFFAOYSA-N 494.598 4.432 0 40 JIAB CCc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 224204362 XBFAKCFRRXGBND-SFHVURJKSA-N 499.460 4.293 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224271517 NGAOPKRHWWHMLL-DFBJGRDBSA-N 464.587 4.391 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3OC)cc2)S(C)(=O)=O)cc1 224749154 FZQVHOFBKYCCAY-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 224939405 CODIPBIKQKJGKR-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)cc1 225479327 YMCFERFLBCRZLZ-UHFFFAOYSA-N 483.634 4.051 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 225521885 DSMZPLKKHMZBAS-QPPBQGQZSA-N 458.624 4.308 0 40 JIAB CCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cc1 225917578 WSGIICVGVGRFSM-UHFFFAOYSA-N 489.393 4.014 0 40 JIAB S=C(NCCCc1ccccc1)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1 225964982 BDYGOOHDITYCMF-UHFFFAOYSA-N 465.652 4.327 0 40 JIAB CCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@@H]2C(=O)Nc2ccccc2)c1 245241633 LPGCJXAIUCSBOW-JMDODURXSA-N 486.568 4.403 0 40 JIAB Cc1ccc(C2(C(=O)N3CCN(C)C[C@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 257233683 GQFDRQOOUWFFRS-QHCPKHFHSA-N 457.618 4.224 0 40 JIAB CNC(=O)c1sc2ccccc2c1C[C@@H]1CCCCN1C(=O)c1ccc(-n2cccn2)nc1 257256897 KNIOBSXRVNXTRS-SFHVURJKSA-N 459.575 4.079 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@@H]3C2)cc1 257273923 NIUGLRAMWGAYPU-VTBBIAPYSA-N 464.562 4.173 0 40 JIAB CC(=O)N1CCCCC[C@@H]2[C@@H]1C[C@@H](Cc1ccccc1)N2C(=O)c1ccnc(-c2cnn(C)c2)c1 257338101 YVVIESLXTQTZSP-IEUSDUHPSA-N 471.605 4.099 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408616659 ZTJHNQNFTJWKDY-KRWDZBQOSA-N 465.912 4.401 0 40 JIAB COc1ccc(Cl)cc1-c1nc(S/C(=C\c2ccc(OC)c(OC)c2OC)C(=O)O)n[nH]1 408630865 DIKCLPQEHIPXCJ-SXGWCWSVSA-N 477.926 4.377 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3)C(=O)[C@H]2C1 408652009 CZTDFFHEFBDKBD-IGKWTDBASA-N 472.541 4.108 0 40 JIAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408665701 WBQCLTHRPXNDFY-UHFFFAOYSA-N 475.339 4.169 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccc(Cl)cc1)c1cccc(Cl)c1 408680306 QTVHJQUETBBXOD-UHFFFAOYSA-N 461.436 4.448 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(C)cc2)n1C 409327932 NRQXUZRCBXZMAW-QGZVFWFLSA-N 451.596 4.216 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 409384631 DPXGUNPHWADLOB-UHFFFAOYSA-N 482.558 4.298 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc4cccnc34)CCO2)C1=O 643555931 FJCQCGQZVOLWPI-LJAQVGFWSA-N 487.600 4.100 0 40 JIAB COCCOc1cccc(CNC(=O)CN2CCCCCCCN(C(C)=O)c3ccccc3C2)c1 643575870 RCPOIVLLNBSMHF-UHFFFAOYSA-N 481.637 4.147 0 40 JIAB Cc1cc2n(n1)C1(CCN(C(=O)Nc3ccc(Cl)cc3)CC1)CC(=O)N2Cc1ccncc1 1772596481 KWDFIKLUKOEGBE-UHFFFAOYSA-N 464.957 4.200 0 40 JIAB COc1ccc2cc(CN(Cc3cccnc3)C(=S)Nc3ccccc3OC)c(=O)[nH]c2c1 879647 YJCZRIWFYPDNTK-UHFFFAOYSA-N 460.559 4.340 0 40 JIAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c2c1 913902 DZNJFMOVXNXRJQ-SFHVURJKSA-N 480.508 4.225 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 921251 FZNODEWFJBCNLL-MUUNZHRXSA-N 497.599 4.356 0 40 JIAB O=C(NC(=S)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Br)o1 938163 FVYFSJYTRHPNEY-UHFFFAOYSA-N 450.358 4.231 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)n1 945477 SBLJDZAWZJJBOR-UHFFFAOYSA-N 450.442 4.165 0 40 JIAB CCN(CC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2CCc2ccccc2)C1=O 2096483 VDWVPSZRUUJSJC-UIOOFZCWSA-N 472.633 4.169 0 40 JIAB biogenic COc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)NC(C)=O)cc1)C(C)(C)N2 2270313 NJPSDXCMQBPMNI-XDOYNYLZSA-N 475.617 4.203 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC)cc2OC)cc1 2400357 KBUIYBRRWXIQTG-UHFFFAOYSA-N 466.519 4.200 0 40 JIAB COc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3cc(OC)ccc3OC)n2)cc1 3282478 ZDYLQEFOKGZPDN-IZZDOVSWSA-N 454.504 4.031 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(-c3cccc(C)c3)c3nc4ccccc4nc23)cc1 3290098 UIHYLOJYZNFWTD-UHFFFAOYSA-N 471.542 4.256 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccs3)nc2s1 8607866 MKMUYDPNFUDEIP-UHFFFAOYSA-N 468.560 4.020 0 40 JIAB COc1ccc(/C=C/C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 8824586 STADTPARQDNIHA-UVEFMEQMSA-N 454.592 4.077 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NCCc2sc3nc(-c4ccc(F)cc4)nn3c2C)c(C)c1 8860327 DHGDXDJISJEDAM-UHFFFAOYSA-N 458.584 4.352 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)CSc3ccc4ccccc4c3)ccc21 8883946 KEIZSTWPSOWCOV-UHFFFAOYSA-N 469.584 4.070 0 40 JIAB CN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cc3ccccc3s2)CC1 9126017 KJVFTKVHYGXBAG-UHFFFAOYSA-N 498.674 4.080 0 40 JIAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc(N2CCCCC2)cc1 9156782 DAENKFPMLAHMHH-UHFFFAOYSA-N 460.456 4.227 0 40 JIAB COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4C)ncc3Cl)sc2c1 9206984 XDYFVXCJFJCUAA-UHFFFAOYSA-N 488.978 4.283 0 40 JIAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC 9216423 GSERGROVPXUNDV-RUZDIDTESA-N 498.583 4.151 0 40 JIAB CCC(=O)N(c1nnc(SCC(=O)Nc2nc3c(F)c(F)c(F)cc3s2)s1)C1CC1 9255098 YGUCMHSINLEGTL-UHFFFAOYSA-N 473.527 4.201 0 40 JIAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)cc1 9344489 JNWCEINYHAVMJQ-UHFFFAOYSA-N 463.339 4.442 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1cc2ccccc2o1 9469663 NQKXEQJUZNNFNB-HNNXBMFYSA-N 469.950 4.451 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 9492133 NXIAWSSONCDEKX-GOSISDBHSA-N 499.633 4.183 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c1 9509062 AEGVPXGCAOZACD-UHFFFAOYSA-N 484.549 4.105 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(=O)NCc1ccco1 9578255 KRVWMUFXLMOGPH-MRXNPFEDSA-N 462.531 4.112 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2F)CC1 9849137 PPXMINICWMSOHE-UHFFFAOYSA-N 480.005 4.006 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 10119432 BYICMWBXHYGQOO-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)c2)cc1 10444675 RCPPGGCZMSGUKU-UHFFFAOYSA-N 496.585 4.313 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cn(CCC#N)nc1-c1ccccc1 10946857 PADVNAGUTPODHV-QHCPKHFHSA-N 457.559 4.347 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCC(CCc2ccccc2)CC1 11228611 VKPBKVIFFBJFHC-UHFFFAOYSA-N 458.599 4.098 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1 11758492 VVRKVKZKDQMNLT-UHFFFAOYSA-N 478.431 4.038 0 40 JIAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)N(C)C3CCC(C)CC3)nc2s1 11774173 JJJQMRUYRSVPKB-UHFFFAOYSA-N 451.658 4.186 0 40 JIAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)[nH]n2)c(O)c1 12062983 WZXQPJWZPFYXNK-KRWDZBQOSA-N 468.579 4.215 0 40 JIAB COc1cc(-c2nc(COC(=O)c3nnn(-c4ccc(C)cc4)c3C)c(C)o2)cc(OC)c1OC 12415676 IGRDZDFURDAMRR-UHFFFAOYSA-N 478.505 4.230 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCc2nc(-c3cccs3)no2)c1 12532492 TXQHUXHCLMSEQW-UHFFFAOYSA-N 498.586 4.487 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@H]2c2ccccc2)c1 12756771 PRZQNNSGQNZVJB-GOTSBHOMSA-N 490.629 4.476 0 40 JIAB CCOc1ccc([C@H](CNC(=O)c2ccccc2OCc2ccccc2)N2CCOCC2)cc1OC 12767651 ZSABACMAWHQWAH-VWLOTQADSA-N 490.600 4.476 0 40 JIAB Brc1ccc(-c2csc3ncnc(NC[C@H]([C@H]4CCOC4)N4CCOCC4)c23)cc1 12858198 QWGBPGOTLDUCCK-QFBILLFUSA-N 489.439 4.270 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@H](C)CCc4ccco4)c(C)c13)CCC(C)(C)O2 12899055 WDQFKSZCFUYQOB-OAHLLOKOSA-N 453.535 4.487 0 40 JIAB biogenic COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)cc1 13030583 MLBDBKNBQXYSJI-SANMLTNESA-N 477.609 4.115 0 40 JIAB CCOc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@@](CC)(c4ccccc4)C3=O)sc2C)cc1 13072727 QWTGIWOUOCRFGV-VWLOTQADSA-N 478.574 4.313 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13506857 NNZFZMLBSNSWPK-AREMUKBSSA-N 489.572 4.160 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 13648096 ZCMRRNONLDUFPW-QHAWAJNXSA-N 465.303 4.206 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(C)c1 13669267 UWLVTHMAGRBJFB-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 13675566 DZOVVEYPYZGEKW-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 14165183 HABGBEQQZNWUMJ-UHFFFAOYSA-N 458.580 4.031 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc2noc(-c3ccccc3)c2c1 14168232 SFBFFLOQYRUARI-UHFFFAOYSA-N 477.542 4.076 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)cc1 14185176 SSSJEEDDSLNLNE-UHFFFAOYSA-N 468.550 4.464 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3c(Cl)cccc23)CC1 14271698 IURLNVGACCDJOW-UHFFFAOYSA-N 466.994 4.289 0 40 JIAB C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)C(=O)NCCC1=CCCCC1 15088510 IPOXZLLIWHZLHZ-ACRUOGEOSA-N 470.610 4.407 0 40 JIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1 15446439 HBOVOMCDFKMTKG-UHFFFAOYSA-N 459.472 4.017 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2)C1 15946054 TXTFDFNHNAHGBZ-QGZVFWFLSA-N 455.624 4.422 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2ccccc2)cc1 16044800 QBYJPHBPUFGTHV-UHFFFAOYSA-N 456.951 4.280 0 40 JIAB COc1ccccc1NC(=O)C(=Cc1cccc(OC)c1OC)C(=O)Nc1ccccc1OC 16441775 WHQCMIRSEPBABH-UHFFFAOYSA-N 462.502 4.382 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1 16846573 CGWNHBLQUWLZQY-UHFFFAOYSA-N 459.480 4.158 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc(=O)c2sc(=S)n(-c3ccccc3)c2[nH]1 16942444 VWEZUGWXUJUATO-UHFFFAOYSA-N 484.584 4.022 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl)O[C@H](C)C2 18238129 YNFISESHDBNGJG-CQSZACIVSA-N 466.987 4.345 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1C1CCCC1 19526616 LAPNXMMJUZHJHQ-DEOSSOPVSA-N 458.566 4.250 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19820378 MZLQBKOHGLNCAJ-RPBOFIJWSA-N 485.540 4.369 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1C 20009523 YJBGQEVUSMZJRN-NRFANRHFSA-N 472.994 4.494 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)NCc2ccccc2)cc1 22232973 BDNMQVIEXAVMSP-UHFFFAOYSA-N 458.967 4.001 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)OC)S(=O)(=O)c2ccc(C)cc2)cc1 22276643 WDOITLWARDDFDX-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2[C@H](C)N2CCCCC2)cc1 22333847 BTSPRDHVRKNWBF-FQEVSTJZSA-N 479.650 4.274 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccccc2-n2cncn2)ccc1OS(=O)(=O)c1ccc(C)cc1 24749894 UTFIAUUGVKMUQV-GXDHUFHOSA-N 490.541 4.004 0 40 JIAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2Sc2ccccc2)cc1C 28210174 WICREHINHYLHAV-OAQYLSRUSA-N 496.610 4.473 0 40 JIAB O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1ccn(COc2ccc(Br)cc2)n1 28229902 NYIBURXVQRMEHN-UHFFFAOYSA-N 470.302 4.318 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)N1CCCCC1 28330405 YNHFTTGYLNQGIN-UHFFFAOYSA-N 459.512 4.143 0 40 JIAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 29799223 UYFYJBDZXYBMPC-AWEZNQCLSA-N 458.419 4.297 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCC[C@H]3c3cccs3)c12 32719144 RQICJAFIHTVKCM-LPHOPBHVSA-N 470.620 4.016 0 40 JIAB COc1ccccc1OCCNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1 32999726 HAVJCLXRKVJGBX-NRFANRHFSA-N 452.938 4.405 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 33068029 UAZVJRIAIXQYBC-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1nc2c(C)cccc2s1 39755200 LHXGZPWLGFMQGC-UHFFFAOYSA-N 480.619 4.437 0 40 JIAB CCOc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(NCCCn3ccnc3)o2)cc1 39845143 HQDMWQJBRFFNQC-UHFFFAOYSA-N 452.536 4.272 0 40 JIAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 49001704 QMHLCWVBLQIBIX-UHFFFAOYSA-N 483.981 4.395 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nnc(C(C)(C)C)s2)[C@@H]1c1ccc2c(c1)OCO2 49545795 CERJSFNETVZXLR-MOPGFXCFSA-N 464.547 4.114 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)cc1 51357887 MMCLDOIIKVABEH-UHFFFAOYSA-N 459.521 4.332 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 57316854 SIEANMXHSYYDAJ-UHFFFAOYSA-N 491.373 4.238 0 40 JIAB Cc1cc(C)c(S(=O)(=O)Nc2cc(Br)ccc2Sc2nncn2C)c(C)c1 58162618 HUDWSVWVDKIIAG-UHFFFAOYSA-N 467.414 4.455 0 40 JIAB CC(C)(C)OC(=O)c1ccc(C(OC(=O)[C@H](N)CCC(N)=O)(c2ccccc2)c2ccccc2)cc1 64219725 JOPVWVLHKMNFKA-XMMPIXPASA-N 488.584 4.070 0 40 JIAB CSc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1 67219410 SUXOPDMTHYWRGA-UHFFFAOYSA-N 492.948 4.227 0 40 JIAB C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 67898974 IJAWNQKVZACVGX-FPMYSUOESA-N 499.602 4.234 0 40 JIAB biogenic,in-vitro CC(C)CCOc1ccc(CN(CC(C)(C)N(C)C)C(=O)c2cccc(S(C)(=O)=O)c2)cc1 72272110 OIHFZGVOWLBLDY-UHFFFAOYSA-N 474.667 4.498 0 40 JIAB COc1ccccc1-c1ccc(=O)n(CC(=O)NCCC(c2ccccc2)c2ccccc2)n1 95479345 IKTUENFYRRYNHN-UHFFFAOYSA-N 453.542 4.257 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 101467514 QQJZRMJLEPWJRK-HTILJSPASA-N 486.568 4.106 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(F)c(F)c3)C2=O)cc1 102766543 MEOVXIPFMQXRAW-RJGXRXQPSA-N 450.441 4.415 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@@H]1C 108831168 MBZVCMMOGLRTPW-NMNUPHIUSA-N 477.634 4.500 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 113938392 CMTYIHBRNXFPGN-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CO[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123400164 BJSZIYQPTILUHA-CYBBPYRISA-N 464.599 4.059 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 195541662 DJGFVFMLWPEUJH-SWWFSWNPSA-N 457.596 4.467 0 40 JIAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCCCC2)C1=O 205818488 OCECAAJEZJTETE-SFQUDFHCSA-N 467.385 4.287 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc2sncc2c1 222861393 HHMHKIYDMVYZPB-UHFFFAOYSA-N 465.600 4.389 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCCCOC(C)C)cc1 222956968 VVBAGZZFMOGRBQ-IBGZPJMESA-N 477.001 4.076 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 223041583 IQIDSVBCPDRGLE-UUOWRZLLSA-N 458.624 4.386 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 223915488 STOCKGTVTMMGAO-OAQYLSRUSA-N 482.602 4.445 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223969195 YUDJKZRYEUXGGD-KRWDZBQOSA-N 491.426 4.342 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224013780 GRRYYSGXNALOER-SFHVURJKSA-N 499.460 4.347 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2C)cc1N1C(=O)CCC1=O 224335907 AWOSWTDUMMKBAV-AREMUKBSSA-N 478.570 4.033 0 40 JIAB CC1(C)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c2ccccc2O1 225342142 QRUUFGAHXMEYNY-OAHLLOKOSA-N 478.983 4.025 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cc(C(F)(F)F)ccc1Cl 225371236 QFTQFIHDIFALMP-UHFFFAOYSA-N 488.837 4.460 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)c1 225847087 WTAZXOQYLVKQJO-UHFFFAOYSA-N 452.532 4.016 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 229799252 KKXLQJYRPTZCGW-ODAXIHTASA-N 473.891 4.241 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500293 AHFUGTPDJLAUKX-GGAORHGYSA-N 466.586 4.183 0 40 JIAB CN(C(=O)Cc1ccccc1F)[C@H]1CCCN(C(=O)c2cccc(Oc3ncccn3)c2)CC1 257344798 ZYRWMOBPPRYLJB-NRFANRHFSA-N 462.525 4.104 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCC[C@H](C)C3)n2)cc1 260715257 MPQJWXNXNRYSDH-SFHVURJKSA-N 454.644 4.198 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260759340 ARJFRXBLMBWYEZ-JXFKEZNVSA-N 453.004 4.387 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 408577462 OTTCZOWKIOLQMV-UHFFFAOYSA-N 460.530 4.301 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408585237 XYZKGJRAZSNEPO-GOSISDBHSA-N 456.539 4.143 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408641118 KOLCRBXRYNLNPE-GOSISDBHSA-N 454.482 4.008 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2C)cc1 408663794 NYBGUYRPIYNHQH-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1cc(Cl)ccc1Cl 408669330 VXRCPAPXRXQIII-GETUCHRZSA-N 485.323 4.100 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N[C@@H](C)CCc1ccccc1 408674633 AUJPEPIYFSVPGD-IBGZPJMESA-N 470.566 4.451 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)Nc1ccccc1 408750754 RICVBDXUJCJRSZ-MFRYECHYSA-N 461.568 4.339 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409064482 CNVCLGUFUFAOBJ-ZMAOBILYSA-O 457.312 4.149 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl 409141221 HHDZFPZZNHVTDF-UHFFFAOYSA-N 472.575 4.326 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1 409312643 GBTRPSUXFLRGNY-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)N[C@H](c1ccc(OC)c(OC)c1)C(C)C 604405021 ONIZQPCOQIAJHC-FBLLAGFSSA-N 461.647 4.323 0 40 JIAB biogenic O=C(NCCCCn1ccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643583865 DODNVFNHJKDZDB-UHFFFAOYSA-N 488.636 4.189 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886157 IHQAIRAVIKTGFO-XMMPIXPASA-N 494.596 4.104 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 895616 XSYXMKVMYPWCEZ-LAUBAEHRSA-N 481.618 4.162 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3cccc4nsnc34)cc2c1 914041 ZZSRTYVVHVYYFK-UHFFFAOYSA-N 490.610 4.275 0 40 JIAB CC[C@H](C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 1329354 AJHYZUBMCDXJAK-RTWAWAEBSA-N 478.680 4.405 0 40 JIAB O=c1c(CO)coc2cc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12 1893112 ICAXEUYZCLRXKY-UHFFFAOYSA-N 452.482 4.214 0 40 JIAB investigational COc1cc(CNC(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)cc(OC)c1 2288287 QKYQRZLGOQJMOE-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015483 NNGKYRCFVIFYAB-UHFFFAOYSA-N 453.926 4.137 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 3335982 YANDCVHESCVWHA-UHFFFAOYSA-N 474.583 4.052 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 3406253 WWPCJCQFYXLXLE-UHFFFAOYSA-N 464.572 4.122 0 40 JIAB CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21 8596184 KWMWFCVJEOCDJJ-UHFFFAOYSA-N 491.588 4.320 0 40 JIAB COC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12 8870374 FEKCADDWIBFOQT-UHFFFAOYSA-N 450.472 4.356 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)c2cc(C)n(CCc3ccccc3)c2C)C1=O 8895554 CCCGFFGBKVAIFQ-NDEPHWFRSA-N 473.573 4.092 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc(C)cc2)s1 8912458 LJBPLAMJUBIEJN-UHFFFAOYSA-N 471.025 4.343 0 40 JIAB O=C(OCc1ccccc1)[C@@H]1[C@H]2C=C[C@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2 8922356 MZUNZSJTBGUKTH-GBXYDCMPSA-N 451.522 4.301 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9237847 XSQUCDOJIIUWPN-ZWKOTPCHSA-N 463.485 4.402 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1ccccc1Cl 9381077 FTJYHNXMYIVCND-UHFFFAOYSA-N 478.039 4.260 0 40 JIAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)nc12 9427519 KXVXVADXVHRVON-HNNXBMFYSA-N 459.593 4.429 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N1CCC[C@H]1c1cccs1 9468068 VVKGUSOKWPIRHN-SFHVURJKSA-N 456.545 4.255 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCCc5ccccc54)nnc23)cc1 9508030 SKFACJQSZSFQNY-UHFFFAOYSA-N 497.580 4.114 0 40 JIAB COc1cccc(C(=O)CSc2nnc(CCNC(=O)c3ccccc3F)n2-c2ccccc2)c1 9526165 HIUVPDZSFBXJPG-UHFFFAOYSA-N 490.560 4.363 0 40 JIAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C)sc21 9599059 IBYYSXAKESOHOT-UHFFFAOYSA-N 475.614 4.133 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)s2)c1C 9632054 LBXUNMUKRPDOSV-UHFFFAOYSA-N 455.609 4.466 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nncn3-c3ccccc3OC)n2)cc1OC 9669422 HIAPEUYINRAUCZ-UHFFFAOYSA-N 483.575 4.147 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O 9781330 ZYLBDCLLXIBZOY-UHFFFAOYSA-N 461.543 4.211 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N4CCC(C(=O)Nc5ccccc5)CC4)c(=O)c23)cc1 9816904 UEUQIZYELHICJZ-UHFFFAOYSA-N 486.597 4.311 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 10239484 GMLNWKOVWWRTOF-NRFANRHFSA-N 464.591 4.279 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1C 10315149 FZANTWDAVFLINA-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 10441011 GUBPFORXBCYRAX-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O 11025636 UBPGTDMZHDXLTH-UHFFFAOYSA-N 460.511 4.187 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4cc(Cl)ccc4OC)ccc32)c1-c1ccc(OC)cc1 12389968 QKYWPDYJIYHIOX-UHFFFAOYSA-N 461.909 4.328 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)s4)C3)ccc12 12756727 PXUNNMHGFWBDJT-KRWDZBQOSA-N 475.588 4.122 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2C1=O 13072244 DHQLVQPNXXDAHW-UHFFFAOYSA-N 497.617 4.146 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 13114590 OOSXYNDEWLCWET-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1 13505768 AIEXNTRQYXWFMQ-SANMLTNESA-N 498.624 4.385 0 40 JIAB CCOC(=O)C1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 13561862 OQIURHYZXDLBED-OAQYLSRUSA-N 491.489 4.244 0 40 JIAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC(C)C)[C@H]1c1ccc(C(C)(C)C)cc1 13563620 ICIVDNVOXDDQQT-GIRPNKPCSA-N 460.611 4.422 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13677676 NNZXRKCERNPSHC-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc(Cn2cccn2)cc1 14018034 ICVZMEOUFPCAIX-UHFFFAOYSA-N 453.542 4.360 0 40 JIAB C[C@H](OC(=O)c1ccccc1OCc1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O 15856734 YAJLUMOJPBFTLZ-ZDUSSCGKSA-N 458.923 4.263 0 40 JIAB O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CCN(S(=O)(=O)c2ccccc2F)CC1 15982559 JGOCTISFIMEPAJ-UHFFFAOYSA-N 450.535 4.436 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(Cl)c1 16085998 VXPOIGNXUMVXOR-UHFFFAOYSA-N 466.184 4.324 0 40 JIAB COc1cc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 16157455 FUJLBISNXZSERY-JOCHJYFZSA-N 498.557 4.473 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16639336 DMMQISUVCWYXAI-UHFFFAOYSA-N 498.342 4.295 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C 16806266 JGPNPCPOHFXWNY-GOSISDBHSA-N 480.473 4.329 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(C(=O)N(C)CCOc3ccccc3)cc2OC)cc1 18072894 HIGHKJUSRKGZBF-UHFFFAOYSA-N 478.545 4.262 0 40 JIAB COc1cc(C(=O)OCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc(OC)c1OC 19312730 BHNFJQZZTKJBTA-UHFFFAOYSA-N 459.514 4.370 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 19823563 CXAZBQAOUZNMJY-UHFFFAOYSA-N 482.625 4.151 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(Cl)cc1Cl 19935301 WOGYHAXLEDXEDF-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 20022312 UFPXFMGKDGXLPT-SFHVURJKSA-N 454.548 4.061 0 40 JIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1 20367586 YQGGLNSKTVCFOT-QGZVFWFLSA-N 463.563 4.214 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc(OC)c1OC 20528922 UBYFMWLJVVGOTC-UHFFFAOYSA-N 490.000 4.313 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccc(I)cc3C)n2)cc1 22034544 CBYQPCWTEUIBKO-UHFFFAOYSA-N 480.331 4.124 0 40 JIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1ccccc1OCc1cn2ccccc2n1 22144820 NLGOSMYJVVPMBN-UHFFFAOYSA-N 451.490 4.154 0 40 JIAB COc1ccc(CNC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1OC 22503799 UVCFQSKWFYBIPC-UHFFFAOYSA-N 499.564 4.306 0 40 JIAB CCn1c(C)cc(C(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)c1C 22709306 UWEOCTIOHYYFPA-UHFFFAOYSA-N 452.482 4.321 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2ccc(OC)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852506 BKJUPQOCYMZEEC-IBGZPJMESA-N 482.562 4.130 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)C1=O 22934828 VRMOJSUKLUJUPJ-BCHFMIIMSA-N 477.634 4.180 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3ccc(OC)c(OCc4ccncc4)c3)c(C)c2)CC1 23110702 KFKFTYUFBBWKFI-UHFFFAOYSA-N 460.578 4.372 0 40 JIAB O[C@H](COCC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 23115056 WYJVRCHIGHMOJL-YIEZCRKJSA-N 452.561 4.421 0 40 JIAB O=C1NC2(CCCCCC2)C(=O)N1CN(Cc1nnc(-c2ccccc2Br)o1)C1CC1 23866455 DYFQSTCSFZARAF-UHFFFAOYSA-N 488.386 4.066 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1nc3cc(OC)c(OC)cc3c(=O)[nH]1)CC2 23983242 OZDWEQBYKFOUPH-RUZDIDTESA-N 493.585 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)cc1 29764645 ADEKHAJJYONAKO-SFHVURJKSA-N 471.604 4.167 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 32624157 BIRDAOLMKXRIRL-JQVVWYNYSA-N 462.399 4.498 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)C 32865598 RTIYVLLXRUSCPY-UHFFFAOYSA-N 468.561 4.106 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)[C@@H](C)c3ccc(F)c(F)c3)c2)C1 32899125 ZJYMICYFRFMACK-BBWFWOEESA-N 450.551 4.465 0 40 JIAB Cc1nc(-c2ccccc2)sc1-c1cc(=O)[nH]c(SCC(=O)NCc2ccc(F)cc2)n1 33170069 FNMRKWJIDYKDOG-UHFFFAOYSA-N 466.563 4.416 0 40 JIAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 33728936 COOWKGAJAQDUCI-JLHYYAGUSA-N 482.009 4.486 0 40 JIAB CCN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 34849265 UYOVQTDRHMMSSL-UHFFFAOYSA-N 466.603 4.243 0 40 JIAB Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@@H](c1cccs1)Oc1ccccc1-3 35178630 KZKQQNJWMAIBHH-HSZRJFAPSA-N 459.502 4.377 0 40 JIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 36392937 HAXFMTGJAPTUBB-VAWYXSNFSA-N 452.505 4.342 0 40 JIAB CCc1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(OC)cc5)nn4ccn23)c1 38486997 ZHKONWYBQDMRCF-UHFFFAOYSA-N 458.547 4.346 0 40 JIAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)c1 51319576 UNOUNEGLMSOLDM-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccc(OC)c(Br)c4)c3)nn12 57316931 NZAVDFMOWNHLAX-UHFFFAOYSA-N 458.341 4.439 0 40 JIAB CCOC(=O)[C@H](CNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1 60155304 ICUJDNFCTDSHPO-DQEYMECFSA-N 458.558 4.086 0 40 JIAB O=C1C(=O)N(CN2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)c2cc(Br)ccc21 62589998 BVWKXMNXUGUCED-CQSZACIVSA-N 485.313 4.005 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC3CCCCCC3)Oc3ccc(Cl)cc32)cc1 64986170 KQGZCXBNGLFSKS-JOCHJYFZSA-N 462.999 4.444 0 40 JIAB COc1cccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)c1 67207547 FBUJBRJHVRYIJC-UHFFFAOYSA-N 467.323 4.293 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1 67219415 UJFAUSAKFBCEML-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)cs1 69961176 NBUZAWLUZZTGTJ-SANMLTNESA-N 486.553 4.221 0 40 JIAB COc1ccc([C@H]2CCCN2CC(=O)N2CCC[C@H]2c2cc(OC)ccc2OC)c(OC)c1 70017070 MYATWHDSUZQVNR-PKTZIBPZSA-N 454.567 4.222 0 40 JIAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(OCc2ccccc2)cc1 71328282 SEEMFUCGXDLBBX-UHFFFAOYSA-N 481.512 4.281 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCc2nc(NC(=O)c3cnccn3)sc2C1 77196245 LTIHDRCEBDUSHW-UHFFFAOYSA-N 480.937 4.001 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nccs2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 95116950 FRRUPFZBXUFUOM-UHFFFAOYSA-N 472.013 4.039 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(OC)ccc21 100873695 OPJOBLUYSQNYST-VZCXRCSSSA-N 482.343 4.094 0 40 JIAB O=C(O)[C@@H]1[C@H]2C[C@H]([C@H]1C(=O)O)[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 100926980 LSPDXZBVBRMBPH-SXOTVJSCSA-N 454.948 4.116 0 40 JIAB C[C@@H]1CN(C(=S)S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@@H](C)O1 215685834 HZAAQWDIMMTFEO-STXHMFSFSA-N 481.599 4.254 0 40 JIAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222731255 LITLDIFOZTUIKT-QGZVFWFLSA-N 484.549 4.054 0 40 JIAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)s1 222761362 YCNOMWBZQMPGEB-UHFFFAOYSA-N 483.468 4.041 0 40 JIAB CCOc1ccccc1CCCNC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1 223105444 RVXNSLOOTROUKN-PYCFMQQDSA-N 478.545 4.215 0 40 JIAB COc1ccccc1N(CC(=O)NC(C)(C)Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223328864 MBMXZAMAASESMJ-UHFFFAOYSA-N 466.603 4.336 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O 223338523 FEDKHXVVGRTPLU-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1 223751362 VBIMGQHBXRMFKM-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 223797454 BKADTSKIDMPHOC-UHFFFAOYSA-N 452.576 4.024 0 40 JIAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224509461 IZJGJKHIDFHAFK-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224737177 FSTZDPWLKHVCRN-SANMLTNESA-N 460.574 4.239 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224893002 AYXYLOHUGIYUFC-OAHLLOKOSA-N 476.904 4.419 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc(OCc2ccccc2)cc1 224910097 ZILIFNDDPORCHY-UHFFFAOYSA-N 479.602 4.271 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 225038289 VENAKIINQVKMRZ-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C1CC1 225388530 WVUHKJUVMVKBDH-GOTSBHOMSA-N 481.647 4.383 0 40 JIAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 225573085 DCWDCYNILPSAQF-UHFFFAOYSA-N 482.606 4.091 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)c2ccc(-c3ccc(N)nc3)nc2)n1 257207079 BGGDAXRLRRSTKK-HSZRJFAPSA-N 465.561 4.226 0 40 JIAB Cc1cnn(CC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c1 257283900 PAKKWDJJUWPRNW-DHLKQENFSA-N 495.023 4.190 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1 408578029 JZVRNBVUBXFWTA-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC(C)C 408578459 VENBQUPZSHKXMD-UHFFFAOYSA-N 491.773 4.213 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)Cc2ccccc2)cc1Cl 408584138 MEJBNQIWUZRTLC-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1ccc(CCNC(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)cc1OC 408636497 REWQBBLAAILPNN-UHFFFAOYSA-N 472.636 4.393 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CCC(=O)OCC(=O)Nc1cccc(Cl)c1 408644840 HTBLAFJXMAMOAM-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1C 408650926 CKZBUKZCPPCEPM-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408664867 LAITUCUWQQWSDP-UHFFFAOYSA-N 474.941 4.444 0 40 JIAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 409090502 NOFUKOGXFIHBQU-UHFFFAOYSA-N 465.413 4.359 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(Cl)c3O)C2=O)cc1 409244473 DDVWAGOYDXZPHY-VIZOYTHASA-N 453.303 4.383 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)c1cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c1)c1ccccc1O2 519960289 PRIKDFCDVAWMRU-IGKIAQTJSA-N 497.595 4.347 0 40 JIAB Cn1ccnc1[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1 575443278 SDHRGWSKXIOKIT-ISKFKSNPSA-N 487.604 4.253 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OCCCn1cccn1 585274380 KBWYESCZBYLZQT-MHZLTWQESA-N 483.584 4.296 0 40 JIAB CC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2cc(C)cc(C)c2)C1 585286036 HADYGSDKOPZXFQ-NSVAZKTRSA-N 450.623 4.304 0 40 JIAB COc1ccc(-c2noc(CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@H]43)n2)cc1OC 604405932 UJEAERFSSRIHIJ-FEEANGJJSA-N 492.620 4.108 0 40 JIAB biogenic CC(C)N1CCOCCOc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2Cc2cccc(c2)C1 643579996 NADXCMYARLTXQI-VXKWHMMOSA-N 466.622 4.146 0 40 JIAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccc(F)cc1)CC2=O 958317716 HJVMIQCAYKJJJJ-ZEQRLZLVSA-N 493.623 4.156 0 40 JIAB CO[C@@H]1C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]32C(=O)C[C@@H]1O 1534679502 MRZKCQNXCIRSCQ-NOFFVZQLSA-N 490.644 4.345 0 40 JIAB Cn1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)Nc1cn(C)c(C(=O)O)n1 1775937680 RPAFQKJNIISOHV-UHFFFAOYSA-N 485.500 4.070 0 40 JIAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1cccnc1 645952 ZQVUJRQMQBMZEY-UHFFFAOYSA-N 483.899 4.266 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc3ccccc3c2=O)c1 780907 VOIICPDUHWGNTH-UHFFFAOYSA-N 474.542 4.084 0 40 JIAB Cc1nc2cc(N3CCCCC3)c(NC(=O)c3cccnc3)cc2c(=O)n1Cc1ccccc1 1360556 MTVKCPKOKLLYCE-UHFFFAOYSA-N 453.546 4.391 0 40 JIAB Cc1ccc2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 1373291 NAAIDOXRKITAOA-UHFFFAOYSA-N 456.594 4.401 0 40 JIAB CSCC[C@@H](c1nc2c3c4c(sc3ncn2n1)CCCC4)N1C(=O)c2ccccc2C1=O 2363772 PTQUSVUZSKUCLM-INIZCTEOSA-N 463.588 4.308 0 40 JIAB COc1cc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc(OC)c1OC 2474698 GGZJISYDOPYXLL-XJKSGUPXSA-N 456.465 4.098 0 40 JIAB CCn1cc(CN(C)C(=O)[C@H](C)n2nc(C(F)(F)F)c(Br)c2C2CC2)c(C)n1 2777739 NSLPSHTZXYEKAS-NSHDSACASA-N 462.314 4.286 0 40 JIAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2)N1CCc2ccccc2C1 3011160 SIOIPOUKXKLGOO-UTKZUKDTSA-N 470.451 4.471 0 40 JIAB COc1ccc(NC(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 3211944 NSYHRQACWOZNEJ-UHFFFAOYSA-N 467.485 4.205 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 3263202 IUPCFQLCPMEUOQ-UHFFFAOYSA-N 473.934 4.213 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)N/C=C1/C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21 3368084 MPOYCGZVTYFMFI-QMZMWQIVSA-N 460.917 4.242 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc2c1 6198075 WPAHGFIPDJSEDH-XDHUDOTRSA-N 460.557 4.086 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 8438208 XJZYVHNWRZQUMA-GOSISDBHSA-N 451.596 4.445 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc1C 8845281 XHBMCSZOXCMUHC-UHFFFAOYSA-N 468.579 4.072 0 40 JIAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 8871046 QLTJZEMAEKYLJE-IBGZPJMESA-N 488.544 4.449 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 8883718 FJCKPVVYCSQZAU-SFHVURJKSA-N 472.847 4.175 0 40 JIAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(C)(C)C)cc3)C2)cc1 9090526 XFPVLFXCJDGDPB-QGZVFWFLSA-N 473.595 4.202 0 40 JIAB COc1cc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)c(OC)cc1NC(=O)c1ccccc1 9095371 BPMMFUKKVHFBLU-GOSISDBHSA-N 465.550 4.076 0 40 JIAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c1)C(=O)NC1CC1 9165631 ROFMLFPROCJJEN-SNVBAGLBSA-N 491.780 4.272 0 40 JIAB CCOC(=O)C1=C(CSc2ccccc2C(=O)O)NC(=O)N[C@@H]1c1ccc(SC)cc1 9169306 KTRZHRDSKIPLTB-LJQANCHMSA-N 458.561 4.070 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C)CC2 9183667 ROWQETMZRBGINA-DEOSSOPVSA-N 473.573 4.330 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1OCC 9223328 YZUHBATUQKCJMP-NSYGIPOTSA-N 463.534 4.304 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 9236780 PBTMFYXNONDHFH-SJORKVTESA-N 494.802 4.409 0 40 JIAB CCCn1c(SCc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 9254732 DAHAPLZWISGBQL-UHFFFAOYSA-N 469.954 4.324 0 40 JIAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cc(-c2cccs2)nc2ccccc12 9511968 ULVMJVUBBXBCMH-UHFFFAOYSA-N 457.555 4.469 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)n1C 9516371 CFWQFMHSEQDGQO-UHFFFAOYSA-N 487.585 4.152 0 40 JIAB Cc1c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)oc2c(F)cccc12 9517036 IITZRQNQPFHGBM-UHFFFAOYSA-N 466.900 4.042 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 9599904 ZLKGKPJKNDQOCG-UHFFFAOYSA-N 464.956 4.192 0 40 JIAB O=C(CSc1ccccc1C(=O)NCCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1 9639367 RAQDPMCRVIEJNU-UHFFFAOYSA-N 466.534 4.300 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2C1 9714700 HYZIKTDOIFYVSS-UHFFFAOYSA-N 473.551 4.490 0 40 JIAB O=C([C@@H]1CCCN1S(=O)(=O)c1cccs1)N(Cc1ccccn1)c1nc2ccccc2s1 10187124 PEZMRXHILLEFGP-SFHVURJKSA-N 484.628 4.139 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 10315108 WMHDCXXXOQQOFU-UHFFFAOYSA-N 495.601 4.123 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NCC(=O)Nc1ccc2c(c1)CCN2C(C)=O 10945200 UFQFYCLYFBGILN-UHFFFAOYSA-N 466.763 4.461 0 40 JIAB O=C(COC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)Nc1ccccc1C(=O)c1ccccc1 11012949 LVJRHEWWAVQKTI-NRFANRHFSA-N 485.540 4.343 0 40 JIAB Cc1cc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)ccc1Br 12415855 SGDLUHYQMMZKOV-UHFFFAOYSA-N 489.391 4.008 0 40 JIAB Cc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)[nH]c2c1 12475883 JGAHNFOBGQWCGT-UHFFFAOYSA-N 450.486 4.458 0 40 JIAB CCCn1c(CN[C@@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12520388 DUDHHVCVRFSPQS-FQEVSTJZSA-N 496.677 4.197 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(OC)cc1)C(=O)c1cnccn1 12712318 VLBUAXTVCVTFQZ-HSZRJFAPSA-N 464.541 4.313 0 40 JIAB O=C(Nc1nc2c(s1)CCCCC2)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12755819 FOQYYWJFVHIPLH-UHFFFAOYSA-N 460.408 4.412 0 40 JIAB Cc1nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)c2c3c(sc2n1)CCCC3 12786084 LEYMBKYCXMGXGS-UHFFFAOYSA-N 475.661 4.192 0 40 JIAB O=C(CN1CCN(C(=O)/C=C/c2cc(Cl)cc(Cl)c2)CC1)Nc1ccccc1Cl 12866968 FGPZYLXVNVTVLP-AATRIKPKSA-N 452.769 4.443 0 40 JIAB COc1cccc([C@@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)c1OC 12873893 SKMQWLXFINUXBD-CHJDUVSTSA-N 495.579 4.417 0 40 JIAB biogenic COc1ccc(-c2noc(CCC(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1 12889334 YSSLPYCPQNKCJR-UHFFFAOYSA-N 496.873 4.447 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)n1 12925427 BLEXYZZMZDIJGQ-UHFFFAOYSA-N 486.615 4.264 0 40 JIAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCc1cc(=O)n2cc(Cl)ccc2n1 13008974 FUFCNLSOAAJZLL-AWEZNQCLSA-N 489.960 4.157 0 40 JIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(I)c1 13022713 IYPNJOZAEQBWMQ-GOSISDBHSA-N 478.330 4.228 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13023772 DOQYJWUTABJXAH-VWLOTQADSA-N 488.567 4.353 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 13040285 KDPDWOVHCFOGEC-QGZVFWFLSA-N 483.556 4.162 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 13134358 HKFJARCIMSVODK-UHFFFAOYSA-N 466.921 4.056 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n1 13653574 RUWZZSMONURSPM-UHFFFAOYSA-N 464.499 4.040 0 40 JIAB biogenic C[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)OCc2ccccc2)[C@H]3C1=O 13770040 WKGYIJPAKTYYHC-MTSMTVTESA-N 468.347 4.036 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(NC(=O)C(C)C)c1 14271292 GOXBLEXYMUCDGB-UHFFFAOYSA-N 464.385 4.487 0 40 JIAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1c(C)[nH]c2ccccc12 15019848 XTNWCOYUXVFOOZ-UHFFFAOYSA-N 483.619 4.029 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1 15601935 ASOCJAFUROYCSE-UHFFFAOYSA-N 494.613 4.377 0 40 JIAB COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCN(Cc1ccccc1)C2 15823477 GVZZZLDSLMWJJU-UHFFFAOYSA-N 474.538 4.452 0 40 JIAB O=C([C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c2ccccc2O1)N1CCOCC1 16964367 GJECDXBXQTZSFY-MHZLTWQESA-N 497.526 4.308 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1Cl 20006344 MSZPIODCSDVGSH-NRFANRHFSA-N 488.993 4.194 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1N1CCCC1=O 20049947 UEJWYOIYJJKSOU-VWLOTQADSA-N 450.560 4.198 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(F)cc4)cc3)CC2)c1 20411612 OVLNMNXPKVNBLF-UHFFFAOYSA-N 463.509 4.058 0 40 JIAB O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1cccc(C(F)(F)F)c1 20533828 LBAIIJQIZYHPPU-UHFFFAOYSA-N 457.452 4.285 0 40 JIAB CCOc1ccc(-n2c(SCc3cc(=O)n4nc(CC)sc4n3)nnc2-c2ccncc2)cc1 21605395 GYQZJVZPCBDKRB-UHFFFAOYSA-N 491.602 4.047 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22274227 MJNVIZQBKPNTEP-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 22510975 UQELJFUNARQGOA-QFIPXVFZSA-N 468.579 4.307 0 40 JIAB Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22998756 PBAILHWWOPHAAG-UHFFFAOYSA-N 473.982 4.008 0 40 JIAB CCCn1c(COc2cc3oc(=O)cc(C)c3cc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 23104760 IDLAMWXEYKLSAJ-UHFFFAOYSA-N 489.981 4.344 0 40 JIAB COc1ccc(-c2[nH]c3ccc(F)cc3c2CCC(=O)N(C)CC(=O)NCc2ccco2)cc1 27389012 PYQAGTHYFBVGLR-UHFFFAOYSA-N 463.509 4.283 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1)CC2 32970865 LRBMIWGGGWDBPV-MHZLTWQESA-N 487.556 4.409 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 33326648 VJXUZMLSTZXNFJ-HXUWFJFHSA-N 483.608 4.168 0 40 JIAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N(C)Cc1nc2ccccc2c(=O)[nH]1 36447679 FCZHZBFSGXBYTO-ZHRRBRCNSA-N 489.963 4.368 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@@H]2COc3ccccc3O2)o1 38556061 KTWRNXVBIBCYKP-UIOOFZCWSA-N 489.572 4.342 0 40 JIAB CCO[C@]1(CC)OCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 39475241 INPXAEPGZXIOQQ-VFXVSPMLSA-N 476.585 4.058 0 40 JIAB in-vitro Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)c3ccc(C)cc3C)CC2)C(C)C)cc1 40081732 RTPZGDMSJPBVNR-DEOSSOPVSA-N 470.635 4.036 0 40 JIAB COc1ccc(NC(=O)C(C)(C)NC(=O)NCc2cccc(Br)c2)cc1OC(F)F 40155408 COCFHAZAEBFBAF-UHFFFAOYSA-N 486.313 4.276 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)cc3)nnc2c1-c1ccc(OC)c(OC)c1 40372637 FHCWGWDDKPMSTA-UHFFFAOYSA-N 467.913 4.169 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)cc1 44974804 ZCMBJCKRJIEORN-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB O=C(/C=c1/[nH]c(=O)/c(=C/c2ccc(-c3ccc(Br)cc3)s2)s1)c1ccco1 45800106 CBNGOCVCKOKNLA-BJPQZVBLSA-N 458.358 4.013 0 40 JIAB CN(Cc1csc(Br)c1)Cn1nc(N2CCOCC2)n(Cc2ccccc2)c1=S 48367076 HBCAFAMXNSAYNJ-UHFFFAOYSA-N 494.484 4.212 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426510 BITMBKKQSSNTCU-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C1CCCC1 57594664 PFCZEBFHJIQELJ-XMMPIXPASA-N 458.566 4.250 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1Br)N1CCN(c2ccc(O)cc2)CC1 62705964 VEIOVCIHGJLBOI-CYBMUJFWSA-N 483.204 4.066 0 40 JIAB C[C@H]1Cc2cc(CNC(=O)CSc3nnc(-c4ccc5c(c4)OCCCO5)n3C3CC3)ccc2O1 64987323 BNQHDEGXUOFLEC-INIZCTEOSA-N 492.601 4.173 0 40 JIAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)cc1Cl 71327242 OOOUFTBJIHTSNV-UHFFFAOYSA-N 492.761 4.210 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(OC)c2)cc1 96114328 AFARCIDEYYVQQA-WIOPSUGQSA-N 473.481 4.350 0 40 JIAB biogenic Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 138674384 BXOFRQOPCIWCSY-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CN(c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 216291474 JFJZIUDKOXCEMB-UHFFFAOYSA-N 480.977 4.281 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 223202457 FDCKTFCYLYLJNE-IAGOWNOFSA-N 477.399 4.169 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Br)cc1 223376045 ACFBGLUXYHPIFB-FQEVSTJZSA-N 479.440 4.244 0 40 JIAB CC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223452865 WFRYMLWHHCTEQL-MRXNPFEDSA-N 478.920 4.228 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)c1 224066776 BRWXZUPHAADJPU-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)cc1 224759483 RAKPRNOLJMGJOX-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccccc1 224774963 INBVFRMPBSNLJH-FQEVSTJZSA-N 466.603 4.267 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225593962 QLRBNJKHRFONQC-RUZDIDTESA-N 472.585 4.085 0 40 JIAB C[C@@H](NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCC2)n1)c1ccccc1 225958373 XWGDQIOHUWCQHE-MRXNPFEDSA-N 451.625 4.456 0 40 JIAB CC(=O)N1CCC(Cn2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1 257286001 PJTAPZIHSUXVSK-XMMPIXPASA-N 493.011 4.229 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1OC 260949458 XEVLUQCCJQKOKT-LJQANCHMSA-N 494.613 4.265 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(Br)ccc3O)C(=O)O)n[nH]2)c1 408631413 DTZJJQSIOBFERE-PXNMLYILSA-N 478.324 4.175 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c(C)c1 408640473 IULUZDSLJGSLDN-JOCHJYFZSA-N 470.525 4.335 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408641829 DBPIMZFUVYRWMA-UAOJZALGSA-N 456.901 4.140 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1ccccc1C(F)(F)F 408646026 NHKMOZNGPADREP-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)c3)C(=O)[C@@H]12 408653681 AIBYODBIFHPONO-DTJFYBITSA-N 478.932 4.146 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1 408972219 NSFMVEHUJLNJCX-UHFFFAOYSA-N 450.579 4.037 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Br)cc1 409057191 UUOPUFUBBCBJPN-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409062924 CYYSBRIQSRYRJV-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB Cc1ccc(COc2ccccc2/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 409103436 GYEBVAPICLTMAT-HZHRSRAPSA-N 455.514 4.414 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)c1OCC(=O)O 409157257 USXIBZUMCDXGOB-CXUHLZMHSA-N 478.320 4.158 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(Br)cc2)cc1 409268423 ZROJRZIKYRCVOW-UHFFFAOYSA-N 453.402 4.115 0 40 JIAB O=C(O[C@@H](c1nc2ccccc2[nH]1)[C@H](OC(=O)C(F)(F)F)c1nc2ccccc2[nH]1)C(F)(F)F 409336698 VMIBYTUKPIKZKX-OKILXGFUSA-N 486.328 4.433 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 409355344 CWCHWJULKCFLOV-UHFFFAOYSA-N 488.411 4.281 0 40 JIAB CC(=O)N[C@H](CC(=O)N1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1)c1ccc(C)cc1 519181201 FTYZJOSROVNKTO-MUUNZHRXSA-N 499.611 4.126 0 40 JIAB C[C@H](NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2)[C@H](O)c1c(Cl)cccc1Cl 1545599256 NBOXZXMFIQOLFC-XMHCIUCPSA-N 452.334 4.356 0 40 JIAB C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C)C(=O)O 2061001091 CNWPIIOQKZNXBB-KIRCDJABSA-N 450.660 4.475 0 40 JIAB Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc(I)cc2)C3=O)c1 827842 QFYYCJQGMMAQMW-UHFFFAOYSA-N 456.239 4.466 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 914674 WFGWBDWEOZZXLR-UHFFFAOYSA-N 452.532 4.138 0 40 JIAB O=S(=O)(c1ccc(-c2cn3cc(Br)cc(Br)c3n2)cc1)N1CCCC1 1099065 YXQOPSPEEXRSHO-UHFFFAOYSA-N 485.201 4.311 0 40 JIAB COc1ccc2c(c1)CC[C@@H](C)N2C(=O)c1cc(OC)c(OC)c(OC)c1Br 1428320 PSHKEPYXIPQNOD-GFCCVEGCSA-N 450.329 4.465 0 40 JIAB COc1ccc(-c2nc3s/c(=C\c4cn(-c5ccccc5)nc4-c4ccc(F)cc4)c(=O)n3n2)cc1 1806419 MMGPCHMQGSTEHB-HAHDFKILSA-N 495.539 4.366 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)c(OC)c1 2104541 LVNDIAWOFSZKDD-ABYGYWHVSA-N 495.579 4.379 0 40 JIAB biogenic Cc1cc(O[C@H](C)C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 2395697 QUXMHXOLFPBNSU-NVXWUHKLSA-N 456.391 4.285 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O 2420356 WAULIXDLNQISCW-ZGOFBEGVSA-N 480.589 4.341 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc3oc(=O)c(C)c(C)c3cc2Cl)C(C)C)cc1 2448417 PDQRWTZTJLGKJW-OAQYLSRUSA-N 477.966 4.280 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)c1nn(CC(C)C)c(=O)c2ccccc12 2641210 ZCYBRASFTITVGB-UHFFFAOYSA-N 499.589 4.210 0 40 JIAB Cc1cccc(N2CCc3c2nc2ccccc2c3NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1 3142001 MKVHEZQOETUZRD-UHFFFAOYSA-N 495.583 4.227 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 3234999 LSNZIFQRTKVMNY-UHFFFAOYSA-N 467.497 4.081 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCOCC3)cc21 8596721 JMZKECYFBZKIRC-UHFFFAOYSA-N 472.582 4.173 0 40 JIAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)n1 8710383 NANGUYHPIXZCJK-UHFFFAOYSA-N 482.013 4.095 0 40 JIAB CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8743051 UTDURWLZPZIGBP-XJUOHMSHSA-N 494.592 4.056 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1 8783350 CUOKSZOLTLQMCW-CCQQUTMYSA-N 474.310 4.288 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9034030 HNBKFLMKTIMSBH-VBKZILBWSA-N 498.841 4.175 0 40 JIAB biogenic CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9089956 ZKYGSPSZRQWGMK-ICLZECGLSA-N 458.901 4.495 0 40 JIAB COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1cccc(Cl)c1 9243001 HZNPGMWSBVSESB-HOJAQTOUSA-N 470.957 4.021 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1cccc(Br)c1 9253318 XSECTCGCSLCPLK-HXUWFJFHSA-N 471.351 4.061 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)CSCc3ccccc3)scc12 9381354 IQCCPYLZYKPCSJ-UHFFFAOYSA-N 479.583 4.496 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2CCOC)cc1 9382330 GOPBLBSZLAFXHB-UHFFFAOYSA-N 451.552 4.202 0 40 JIAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)CCS(=O)(=O)c4ccccc4)ccc3n2C)n1 9421508 RUYITHYRWIFSKU-UHFFFAOYSA-N 495.630 4.075 0 40 JIAB CCC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1 9442475 VASRAPHWGVTXID-FOCLMDBBSA-N 492.553 4.487 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1csc2c1CCCC2 9493512 SXLMJXLLLRRMBO-UHFFFAOYSA-N 488.606 4.056 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](Sc2nnc(-c3ccccc3F)n2N)c2ccccc2)c1 9544566 CZVVUISDAQXMAB-OAQYLSRUSA-N 461.522 4.473 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 9588893 QYVILANWAYTTPU-UHFFFAOYSA-N 482.558 4.131 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)c1ccc2c(c1)OCO2 9767961 VRBWIVYAZTXEKF-QGZVFWFLSA-N 457.939 4.481 0 40 JIAB COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)[C@H](c3ccco3)C2)cc1 9781347 XZSRBGCEJYTQLB-IBGZPJMESA-N 451.866 4.227 0 40 JIAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9782721 QOSXPHLJRTYOGM-UHFFFAOYSA-N 497.573 4.376 0 40 JIAB C[C@@H](Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)C(=O)N1CCNC1=O 9846597 GQVDZSPZQUYAFG-CQSZACIVSA-N 496.559 4.447 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9882362 JDQNRUJDBDOURF-UHFFFAOYSA-N 465.550 4.113 0 40 JIAB C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C1 10252610 CLCBJRUITVKBTR-AWEZNQCLSA-N 476.408 4.041 0 40 JIAB Cc1sc(-c2c(Cl)cccc2Cl)nc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 11865424 VEWOYLIFOGGCQE-UHFFFAOYSA-N 456.376 4.003 0 40 JIAB OCCCc1nnc(Sc2c(O)cc(N3CCOCC3)c3ccccc23)n1-c1ccccc1 12377117 VLONWMPOXWRLFZ-UHFFFAOYSA-N 462.575 4.039 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[C@@H]1Sc2ccccc2NC1=O 12486062 NLENJILBXYQAAC-INIZCTEOSA-N 452.363 4.284 0 40 JIAB COCCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2sc3c(c2c1=O)CCC3 12498487 LRWUCOYOCFZJQD-UHFFFAOYSA-N 457.621 4.331 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCCC(C)=O)n2-c1ccccc1OC 12628314 VRATVCJBUBPDTG-UHFFFAOYSA-N 461.609 4.136 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2)c1 12714266 WRTRSSYYIRKHKS-SANMLTNESA-N 485.588 4.438 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)ccc2OC)cc1Cl 12754619 SSGQTPVJLYIMSY-AWEZNQCLSA-N 482.986 4.039 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc12 12790089 OMEAFMBXGLOVRH-HXUWFJFHSA-N 484.622 4.458 0 40 JIAB COc1ccc(Cl)cc1-c1n[nH]c(SCc2cc(=O)[nH]c3sc(C(=O)O)c(C)c23)n1 12815015 VNBQGPICHIHQGH-UHFFFAOYSA-N 462.940 4.336 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc(N2CCOCC2)cc1 12844153 DZDFORKJQFVMGP-UHFFFAOYSA-N 475.368 4.067 0 40 JIAB O=C(CCNc1nc(CSc2ccccc2)nc2sc3c(c12)CCC3)N1CCOCC1 12857393 DXURQIXFWQELAS-UHFFFAOYSA-N 454.621 4.133 0 40 JIAB C[C@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12879181 FDBAQSFOVOCIJW-KRWDZBQOSA-N 491.573 4.249 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1ncc(-c2ccccc2F)o1 12938940 UUCAHUIVMHGNBP-UHFFFAOYSA-N 460.303 4.273 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499069 OTINNDGKFSQLFS-SANMLTNESA-N 488.636 4.486 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(Cc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501769 UVQXFYHKGGPQNU-DEOSSOPVSA-N 494.617 4.165 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)o1 13506646 QMDQHKHWMFKEMV-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OCC)cc1)CC(C)(C)OC3 13510496 XCGHKOMNJICLTH-UHFFFAOYSA-N 474.604 4.352 0 40 JIAB Nc1ccccc1CNC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1F 13576916 SHRIHQCNGKXOQJ-BKUYFWCQSA-N 468.326 4.258 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13679704 HPCCMFBWPYBGEJ-RUZDIDTESA-N 496.654 4.142 0 40 JIAB COCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 14414781 RZJANAXLMPZZRK-UHFFFAOYSA-N 487.449 4.262 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19820769 VZBCPMRLEKHOSB-CLJLJLNGSA-N 499.567 4.412 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(C(F)(F)F)cc1 19935325 FLEHLFILSJQUQY-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2OC)CC1 20018421 ZLJRNXWOYOCGGV-INIZCTEOSA-N 481.014 4.025 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 20453023 HCICEEFTQVOIOX-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 20462333 NXKIXRQSZNNPAL-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 20492981 CZONWKFCHTVZHR-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1ccc(Br)cc1 20634758 UTARXOVCVVXLFB-GOSISDBHSA-N 457.324 4.278 0 40 JIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22518313 KYCWWKXJUPUWBY-LJQANCHMSA-N 466.987 4.319 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22930470 YKTJCKPITUNTRF-HNNXBMFYSA-N 477.462 4.212 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 23174923 LHOJULYSORPUEO-NLFFAJNJSA-N 492.576 4.009 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)Cn2ccc(C(F)(F)F)n2)c1C(=O)N1CCOCC1 23651709 NFGZWYLSJYYXQP-UHFFFAOYSA-N 478.496 4.050 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)Nc3ccc(CN4CCOCC4)cc3)s2)cc1 24574335 POQKQHLWKFCQDF-UHFFFAOYSA-N 469.636 4.407 0 40 JIAB CSCC[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@H]1CCCc2ccccc21 25077313 WSWQDKFWYCMBQA-AZUAARDMSA-N 452.580 4.120 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CCc2ccccc2C1 26108632 GKMAFGXDSIZDQS-UHFFFAOYSA-N 467.418 4.120 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2cccc(NC(C)=O)c2)c1C 26135790 BXQMCYVSJSGUAM-AWEZNQCLSA-N 481.578 4.198 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1NC[C@@H](O)c1ccc(Cl)cc1)c1ccccc1 30859872 AJGWBLAMMSIOEA-HXUWFJFHSA-N 454.939 4.230 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)ccc1OC 32126205 OJDVOAFHLOTSMP-UHFFFAOYSA-N 459.911 4.329 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)sc(C)c1C 32636511 ANBJFRPSNCHNRA-UHFFFAOYSA-N 477.627 4.397 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(NC(=O)C2CC2)c1 32764863 FOVJNRSLJHEFGU-UHFFFAOYSA-N 469.607 4.171 0 40 JIAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 32836935 BFOXGQSYNHLGSO-LJQANCHMSA-N 471.966 4.180 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1OC 33729484 SSTPRIBXNDMBDH-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB O=C(COc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)cc1)Nc1ccc(F)cc1 34689989 PIMLRGIKRVRWGT-STZFKDTASA-N 459.433 4.350 0 40 JIAB COc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)cc1Cl 41091732 UUDAIVDGHYYHEF-UHFFFAOYSA-N 487.021 4.453 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(Cl)ccc3OC)c2c1=O 48989178 XIECFJLQECPPPG-UHFFFAOYSA-N 480.952 4.202 0 40 JIAB CCOC(=O)c1sc2ncc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)OC)c3)cc2c1C 62613615 TUHYELZUWBLVIH-UHFFFAOYSA-N 468.940 4.022 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)cc1 64762068 NOQYVALMMVBNNQ-UHFFFAOYSA-N 450.516 4.311 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)c1 67217575 HINZDIAAELFYMW-UHFFFAOYSA-N 484.628 4.451 0 40 JIAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cccc(Br)c3)C2=O)cc1 71768958 QABKQHYUGSNAPM-UHFFFAOYSA-N 470.367 4.388 0 40 JIAB COc1cc(Cl)c(OC)c(N2CN=C3S[C@@H](CC(=O)Nc4ccc(C)c(C)c4)C(=O)N3C2)c1 72333648 BXBDLPGJWFREDI-IBGZPJMESA-N 488.997 4.038 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)Nc3ccc(F)cc3)c2C)cc1 95116945 OKPCSPJXYWDJCD-UHFFFAOYSA-N 462.568 4.377 0 40 JIAB CCOC(=O)N1CCN(Cc2cnc(C)c3oc(-c4cc(=O)oc5cc(C)ccc45)cc23)CC1 95476538 VRCFVGKLZHCZKH-UHFFFAOYSA-N 461.518 4.492 0 40 JIAB CC(C)N1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)C1=O 96450307 KIOVFKOJEDQGOG-WNRNAHJOSA-N 496.614 4.132 0 40 JIAB COc1ccc(-c2c(C)oc3cc(OCCN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 101266927 BNNGYPJGSHPZJA-UNMCSNQZSA-N 498.579 4.437 0 40 JIAB CCOc1ccccc1[C@H]1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(OC)c(Cl)c3)cnn21 102810896 HCBHCTROYQGERA-GOSISDBHSA-N 468.897 4.180 0 40 JIAB Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)n1 104258905 ONLGQNURMPRXNY-NVIQENEESA-N 460.959 4.341 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)C(C)C)cc1 108135549 CPXPNIOCQOPIEZ-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(Cl)cc1Cl 108954499 VHBLVLNQERQLIM-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3Cl)cc2)cc1OC 113936514 FSSRFDSDROXCLM-UHFFFAOYSA-N 474.966 4.112 0 40 JIAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 118914472 WENNXORDXYGDTP-CKAQUDAVSA-N 490.725 4.437 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(F)cc4)CC3=O)cc2)cc1 138822919 MKAXYQTYUQTZQX-QGZVFWFLSA-N 478.476 4.161 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 205711995 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Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1Cl 408654402 GNKZYUAQUYDSAU-UHFFFAOYSA-N 454.910 4.373 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)c1 408655364 CSZJVNMXLZMLOX-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c(C)c1 408665182 ONZMHWRHVMYNCM-IBGZPJMESA-N 468.509 4.371 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408673667 XLSIFBGGXPTYJK-FHQRFLIISA-N 492.959 4.142 0 40 JIAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3cccc(C)c3C)cc2)s1 408690901 XBZSFANOJOJMQU-UHFFFAOYSA-N 468.535 4.156 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CCc4ccccc4)C3=O)cn(CC(=O)NCCOC)c12 409138899 JLSLCSSDTREBCO-KQWNVCNZSA-N 491.613 4.245 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2CC)cc1 409166193 BYPXITVGISHBCP-IBGZPJMESA-N 495.649 4.292 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1=O 409201428 MQIVNWOIJGESBA-KGENOOAVSA-N 482.558 4.392 0 40 JIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(F)cc1F 523345693 MALVMWJFMYCNFV-MPMWTEJESA-N 492.530 4.365 0 40 JIAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](Cc2cc(Nc3nccs3)ncn2)C1 2037834922 IFZBKPZIZHOTEH-MJGOQNOKSA-N 488.658 4.397 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)n1 2037846167 SOKZDFHJMJTBLU-JOCHJYFZSA-N 471.540 4.297 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(F)cc2)C(C)C)n1C 642298 KXMWGBWWGSGLFV-OAQYLSRUSA-N 469.586 4.375 0 40 JIAB COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 646774 RATHKVVXEKBLAT-UHFFFAOYSA-N 452.319 4.450 0 40 JIAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2ccccc2O)n1C[C@H]1CCCO1 904554 KGHXZIGFNXSINH-VQIMIIECSA-N 482.581 4.429 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 918284 RZYPDUCFPNEZGK-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 918744 IBXBTLCYYVMGQU-UHFFFAOYSA-N 488.949 4.183 0 40 JIAB 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COc1ccc(NC(=O)COC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 3407718 CXCQBERISCEGGF-UHFFFAOYSA-N 492.532 4.356 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 3500026 IWYUKVINOJDREL-HUUCEWRRSA-N 454.910 4.087 0 40 JIAB COc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc(OC)c1 6146381 UTRKCNTUGGZRDV-UHFFFAOYSA-N 452.941 4.472 0 40 JIAB aggregator COc1cc([C@H]2c3cc4c(cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 8656071 OWZJVOYADMZDSO-MGKKLRQFSA-N 493.487 4.365 0 40 JIAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(NC(=O)c2cccs2)c1 8757182 CMESRUGXKSPOHT-UHFFFAOYSA-N 483.615 4.105 0 40 JIAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN([C@H](C)CC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789266 GDHKBOZSAUODSU-KLMLQECBSA-N 475.589 4.405 0 40 JIAB biogenic CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 8791803 NGOOMVFRDKJENK-ASTUKTFGSA-N 479.646 4.443 0 40 JIAB CCN(CC)C(=O)[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 8988596 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4.495 0 40 JIAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10186954 QTFQYNDQOJLNNQ-OAHLLOKOSA-N 453.998 4.317 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)n(-c2ccccc2)n1 10213267 OFLICLKHYVPBQG-NRFANRHFSA-N 492.580 4.488 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@H]1c1ccc(-n2ccnc2)cc1 10355814 PIRZARYDVAPDKX-QFIPXVFZSA-N 482.993 4.425 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1C 10443652 XNJLYWAOQOBEOH-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CCOc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 11914083 AAABDJCNMCHQPN-SANMLTNESA-N 479.577 4.452 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Nc2ccc(F)cc2)n1 11916651 IYULJQYQWYTRQZ-UHFFFAOYSA-N 494.548 4.461 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)cccc2c1 12554319 YPMWAGAMVYHMAJ-UHFFFAOYSA-N 463.525 4.459 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1Cl)N(Cc1cccnc1)C(=O)C(=O)NC1CCCCC1 12641558 UAPUXXRVHGFPOI-JOCHJYFZSA-N 485.028 4.169 0 40 JIAB COc1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1S(=O)(=O)N(C)Cc1ccccc1 12687425 BZFBALLKWGBORS-UHFFFAOYSA-N 451.544 4.224 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC[C@@H]2c2cccn2C)Cc2ccco2)cc1 12797571 TVWXFRYSZQQHBH-XMMPIXPASA-N 469.607 4.261 0 40 JIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12807731 PDKJMXVBQXKRHC-CQSZACIVSA-N 473.323 4.074 0 40 JIAB O=S(=O)(c1ccc(N2CCN(Cc3ccccc3)CC2)nc1)N1CCC(Cc2ccccc2)CC1 12888506 BIQDPBNZHMDYGC-UHFFFAOYSA-N 490.673 4.047 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1 13007542 QETLKPCTKRJFSH-DFHRPNOPSA-N 493.604 4.132 0 40 JIAB O=C1N(c2cccc(Br)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 13041546 TUAOBQYHUONLPV-JKSUJKDBSA-N 475.286 4.080 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCC(Cc4ccccc4)CC3)C2=O)cc1 13115603 FETDKOZRGZVNHU-UHFFFAOYSA-N 499.611 4.411 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 13164405 KOHRBEZNMTVKAJ-MMTVBGGISA-N 473.573 4.185 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(CCc4cccs4)c3C)C2=O)cc1 13164548 XPRHVPWDQKXCDH-VWLOTQADSA-N 465.575 4.068 0 40 JIAB COc1ccc(C)cc1CC(=O)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 13164550 QBFPVWOWEFZOQO-UHFFFAOYSA-N 484.556 4.235 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc(C)ccc2[nH]c1=O 13495623 LUEYYIIJIPBNKZ-HSZRJFAPSA-N 458.522 4.211 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(Br)cc2)cc1 13674252 LOVZJQCSMILPLA-QGZVFWFLSA-N 495.439 4.302 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2CC)cc1 14123324 VUSRSKDFWQKOQP-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1Cc1ccccc1 14129221 BTIWOARKHTWPIO-QGZVFWFLSA-N 473.558 4.361 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 16777516 IHBZUNPWAHPZKF-UHFFFAOYSA-N 480.615 4.341 0 40 JIAB COc1cccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)c1 17243715 UDNSWRJQQYRMCJ-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1-n1ccnc1 20482668 VNJYRBBYRUCGLN-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB COc1c(Br)cc(Br)cc1CNn1c(-c2ccncc2)n[nH]c1=S 22111281 DWUJIQPFQDKXAI-UHFFFAOYSA-N 471.178 4.280 0 40 JIAB CCc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253391 NCPSUYFFZYHBJK-UHFFFAOYSA-N 468.575 4.485 0 40 JIAB C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O 22807882 DXXFSKLARWUBHT-WINIVTDRSA-N 482.575 4.130 0 40 JIAB C[C@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN([C@H](C)c2nc(-c3ccc(Cl)cc3)no2)CC1 22914751 LEUSCTSEXLDSJU-HUUCEWRRSA-N 475.927 4.374 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CCN(C3CCCC3)CC2)cc1 22929308 JLHPYDPQIIPMPW-QHCPKHFHSA-N 454.981 4.164 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc2)cc1C 24928761 INRKFLAJOCJQEK-DEOSSOPVSA-N 451.592 4.137 0 40 JIAB COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)cc(OC)c1 25107688 ZDCICGDWMMRLNV-JOCHJYFZSA-N 474.517 4.071 0 40 JIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)[C@H](C)SCc2ccc(Br)cc2)c1 28813467 VASJQSDEGCSARR-LBPRGKRZSA-N 458.399 4.209 0 40 JIAB CSc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622121 VJGBWVPVSPSUIA-JOCHJYFZSA-N 485.005 4.436 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)cc1 32863737 IWTOPPMFLOOGGS-FXAWDEMLSA-N 492.592 4.353 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)Nc3nc4c(s3)CN(C)CC4)[C@H]2c2cccs2)cc1 32997964 LLLHCPIGCODPSN-IERDGZPVSA-N 452.605 4.234 0 40 JIAB CCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2ccc(C)cc2[nH]c1=O 35313584 VCUPBUFMKMAUDO-RUZDIDTESA-N 495.645 4.102 0 40 JIAB O=C(c1ccccc1)N1CCN(CC(=O)N2N=C(c3cc4ccccc4o3)C[C@H]2c2ccco2)CC1 35414342 XKWGCBGGCIYDIB-QHCPKHFHSA-N 482.540 4.162 0 40 JIAB O=C(NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1c(F)cccc1F 35622988 DTSDADVJXXGGTI-UHFFFAOYSA-N 451.542 4.387 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(OCc3ccccc3)CC2)ccc1Cl 40017381 VCMVCRDIQMXARR-UHFFFAOYSA-N 465.015 4.238 0 40 JIAB O=C(CCCCCn1cnc2ccccc2c1=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 40286838 PWFJVQBFYVXQAV-UHFFFAOYSA-N 453.970 4.121 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)cc1 40400466 KDBLXFKJVUCNKR-GFCCVEGCSA-N 458.305 4.193 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(OC(C)C)cc1)S(C)(=O)=O 44884319 NIWXJBCFCHSFLC-UHFFFAOYSA-N 453.004 4.298 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(CN2CCCC2=O)c1 57358876 FHQNHBQOVVYWGO-UHFFFAOYSA-N 468.601 4.384 0 40 JIAB Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NCC(=O)Nc1ccccc1C(=O)NC1CC1 58323585 RCSZRJKSTMDMIO-QZTJIDSGSA-N 462.594 4.056 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)[C@H](NC(=O)c3ccc(C)cc3)C(C)C)C2)cc1 58355354 LXFBBCGJARRKJM-ZJSXRUAMSA-N 464.610 4.118 0 40 JIAB CCc1nc(CCNS(=O)(=O)c2c(Br)cc(F)cc2Br)sc1C 62620632 ZXFIFMVNRWHDCY-UHFFFAOYSA-N 486.226 4.199 0 40 JIAB COc1cc(/C=C/C(=O)NCCC(=O)O)cc(Br)c1OCc1ccccc1Cl 62715934 MJFLKSCSFNDHMK-VOTSOKGWSA-N 468.731 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C)cc3C)Oc3cc(C)ccc32)cc1 64986353 JEQZPRWHXGKKRJ-XMMPIXPASA-N 466.559 4.215 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)NCc1ccc(CN2CCCCC2)cc1 68705198 RIBVVKMCOBCMSE-LJAQVGFWSA-N 488.632 4.068 0 40 JIAB COc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)n(C)c2c1 96118045 ABTCMWAOIZTGJI-MGPUTAFESA-N 468.579 4.053 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 100204853 YWELTKFKWZLDPF-NPWIQSMTSA-N 499.350 4.345 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccccc2)C1 103394462 YKSKAILDKVYDEU-SJLPKXTDSA-N 450.988 4.017 0 40 JIAB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C[C@H]2CCCO2)cc1 106058168 UPRWOFYALQXRLG-CGAXOGHOSA-N 473.982 4.488 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c1 138669963 HWTGWFGHYPVTQE-UHFFFAOYSA-N 462.502 4.331 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 139818700 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4.042 0 40 JIAB Cc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1S(=O)(=O)N1CCCC1 225074656 DVLOHQJRALFIRE-UHFFFAOYSA-N 457.777 4.448 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 225204292 CVCCXKSULOSAPO-MRXNPFEDSA-N 455.352 4.144 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257209742 BRSFIRMESSGWCR-SRVURFJDSA-N 458.599 4.374 0 40 JIAB Cc1c(NC(=O)CN2CCCC[C@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C 257306745 SVQTUCFZLYWTJK-NRFANRHFSA-N 468.005 4.071 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408546127 QWZFTJIPMVPGLR-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCCC)cc2Cl)cc1 408584937 WVDAISFFCXEEOC-UHFFFAOYSA-N 482.986 4.003 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(Cc3ccccc3)CC2)cc1 408593794 OGIWXVQIUFVPFY-MHZLTWQESA-N 476.642 4.366 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c(OC)c1 408594055 DULFCYIPAJYGJJ-UHFFFAOYSA-N 464.547 4.295 0 40 JIAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408611477 XCPXUSFIPAUSIH-LJQANCHMSA-N 468.575 4.358 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)cc3)C(=O)[C@@H]21 408657689 HLXFBBCZVQQRME-IUEYZOOKSA-N 478.932 4.146 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408664396 ZNFOOFUVZITRSU-HNNXBMFYSA-N 493.343 4.093 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408668964 RNBWPAFFECBRBG-HTILJSPASA-N 486.568 4.051 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)cc3)CC2=O)cc1 408672000 UVOJAMPKSMJBFN-CTUHWIOQSA-N 472.541 4.053 0 40 JIAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)c(OC)cc1Cl 408695500 QVOXEPDLIYKTHE-UHFFFAOYSA-N 485.027 4.119 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2)c(OC)c1 408978381 ZCWWAQHYBWBHCL-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1C 409120530 WFWZQXHWSCWFNL-FQEVSTJZSA-N 479.602 4.199 0 40 JIAB C[C@]1(c2cccc(NC(=O)c3ccc(COc4ccc5ccccc5c4)o3)c2)NC(=O)NC1=O 517299259 MENVMIGZXXRYRW-AREMUKBSSA-N 455.470 4.319 0 40 JIAB Cc1ccc(=O)n(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)c1 585281372 ZHJCCGAOJIAYFS-UHFFFAOYSA-N 480.580 4.171 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCc3ccccc32)c1)C(=O)N1CCC[C@H](c2nc3ccccc3o2)C1 623166736 UZJDYGLQYYSTHA-NRFANRHFSA-N 494.551 4.375 0 40 JIAB Cc1cccc(C2(C(=O)N3CC[C@]4(C3)CN(c3cccc(Cl)c3)C(=O)O4)CCOCC2)c1 2037845439 DNTQCYOBLWKVKN-DEOSSOPVSA-N 454.954 4.325 0 40 JIAB CN(CCc1ccccn1)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 866878 CFWRUAARGWFTFU-UKRRQHHQSA-N 453.852 4.500 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372866 AEBMUVFLKLYXGM-UHFFFAOYSA-N 486.526 4.352 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(C)o4)c(=O)n31)c1ccccc1CC2 1406865 HMZNNJUXEDSBFV-GJFKPFFXSA-N 454.551 4.229 0 40 JIAB COc1ccc(CCN/C=C2\C(=O)N(c3ccc(OC)cc3OC)C(=O)c3ccccc32)cc1 2324426 UVFHCMLNASJDBV-QJOMJCCJSA-N 458.514 4.073 0 40 JIAB CSc1nc(N(C[C@H](C)O)C[C@H](C)O)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2405809 ZCPNFNOWPYSWDE-KBPBESRZSA-N 460.669 4.217 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)c1 2908576 LRXBIFVQVUTJLO-UHFFFAOYSA-N 453.545 4.195 0 40 JIAB CN(Cn1nc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)oc1=S)C1CCCCC1 3243602 GUBVBEQERVVOAR-UHFFFAOYSA-N 450.630 4.269 0 40 JIAB CCOc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nc3ccccc3c2=O)cc1 3335710 PADJYTDXRBLSIF-UHFFFAOYSA-N 462.556 4.146 0 40 JIAB CC(=O)Oc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 3636667 ANAZPUDWVHULHI-VFNWGFHPSA-N 450.516 4.004 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@H]1CCCc2ccccc21 4529166 XGPMUSXENIJCHG-KKSFZXQISA-N 484.599 4.288 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 8767047 WBZIZWWQEHJKIB-MOHJPFBDSA-N 466.541 4.202 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1nnc(C2CCCCC2)s1 8784627 JVZQEPJBFJGPRM-UHFFFAOYSA-N 461.638 4.493 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)cc1OC 8869767 QVUVJOWBFBTATC-UFSNDUKISA-N 465.571 4.086 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 8880177 AKGYFICJWJHYMQ-UHFFFAOYSA-N 499.336 4.295 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccnn1C1CCCC1 8966075 PXQRAISLWBVYAX-UHFFFAOYSA-N 459.579 4.431 0 40 JIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3ccccn3)c2)cc1 8966255 XAWJUHACBMIUOW-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCN4S(=O)(=O)c4ccc(Cl)cc4)ccc1c23 9069090 FGHRMCXXDKGBTH-OAQYLSRUSA-N 483.977 4.265 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(OC)c3OC)ccc2C)cc1 9083303 QYLKPEIABMVINM-UHFFFAOYSA-N 470.547 4.464 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 9217149 NDFVPLDHJPXFDR-HHHXNRCGSA-N 477.649 4.164 0 40 JIAB CC(=O)c1csc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 9254912 VDHNQKDBTARECY-UHFFFAOYSA-N 495.932 4.057 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)Nc1ccc(Br)cc1 9369111 DRAXHMXGJVSEEM-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC(=O)c3cccs3)c2)cc1 9444330 BBFFCMXWYUZDKG-UHFFFAOYSA-N 474.560 4.168 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)cc1 9463466 CMVYTZUQNORLMP-GOSISDBHSA-N 497.617 4.472 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1C(F)(F)F 9464682 GHZVKGUIBWUKIN-OAQYLSRUSA-N 492.494 4.277 0 40 JIAB COc1ccc(Cn2nnnc2S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 9476736 GWYOYBZVOZANTK-HSZRJFAPSA-N 473.558 4.405 0 40 JIAB C[C@H](NC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)c1ccc2c(c1)OCCO2 9596699 NBVMPWHZTJYQNC-FQEVSTJZSA-N 483.568 4.220 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccccc2)cc1OC 9632355 OFYFIICCJPAECI-UHFFFAOYSA-N 466.588 4.422 0 40 JIAB CCN1CCC[C@@H]1CNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 9634334 FXBOTGJZPGRWHN-AZSVPQILSA-N 479.621 4.097 0 40 JIAB O=C(OCc1cc(=O)n2ccsc2n1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 9634689 MWRNWKLZGYJTDV-UHFFFAOYSA-N 497.458 4.380 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)CCc2nc3ccccc3s2)sc(C(C)=O)c1C 9665829 QNLWTZMUUAQGHD-UHFFFAOYSA-N 474.560 4.160 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1C 9670965 WPFJSNJPFVWLDX-CSHXORCISA-N 470.953 4.345 0 40 JIAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2 9670966 GKLSQVUHTLIZNJ-VOTSOKGWSA-N 484.858 4.214 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCc2nc(-c3ccccc3)no2)c1 9690115 FWTSSVMMBMWYAH-UHFFFAOYSA-N 462.531 4.133 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(C)cc3C)[C@H](c3ccco3)C2)cc1 9703437 PLSJQDNFFHINGU-QFIPXVFZSA-N 488.573 4.351 0 40 JIAB O=C(Oc1coc(CSc2ncccn2)cc1=O)c1cc(Br)ccc1Cl 9829244 FVAFNPJZMMJTRS-UHFFFAOYSA-N 453.701 4.357 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CSc1nnnn1-c1ccccc1OCC 9884756 SOZOACCVFFLKQI-UHFFFAOYSA-N 475.596 4.153 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 9956429 UUFZATQJMOYVJO-UHFFFAOYSA-N 458.580 4.108 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1 9967545 PJNKXBGIGQPBTJ-GFCCVEGCSA-N 454.943 4.005 0 40 JIAB C[C@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1S(=O)(=O)c1cc(Cl)ccc1Cl 10119358 KVGAMRYLLLNFEL-AWEZNQCLSA-N 489.446 4.308 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccc(C)cc4n3)[C@H](c3ccc(C)cc3)C2)cc1 11025927 NTVSEJBYISGTEM-QHCPKHFHSA-N 499.596 4.185 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2F)o1 12470636 KJMXOXNMDUIKOD-NRFANRHFSA-N 496.568 4.131 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12770485 SANZPZMFEARFRB-UHFFFAOYSA-N 460.431 4.230 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCC(C)CC2)c1 13072116 PUUDXXNSNMCOFF-SFHVURJKSA-N 470.591 4.230 0 40 JIAB COc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13498764 ZUDSJNFSLNMDAZ-DEOSSOPVSA-N 476.581 4.306 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)o1 13506392 MPWMZODOAGQUQR-HSZRJFAPSA-N 483.590 4.191 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)c1 13507928 WUDYSMGOOKHKPM-SANMLTNESA-N 489.572 4.241 0 40 JIAB CC(C)(C)SCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13680240 UJIMMRDMHAWALI-UHFFFAOYSA-N 467.484 4.183 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13681327 ARPAATYIYUHCPN-ZDUSSCGKSA-N 463.333 4.452 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(=O)Nc1nc(-c2ccccc2)cs1 14123103 SBFBGBYMVPSMRV-HNNXBMFYSA-N 466.588 4.022 0 40 JIAB Cc1cc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)c(C(C)C)cc1Cl 15505997 GKQTYXRBWPLSIE-WNSKOXEYSA-N 466.912 4.257 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(Cl)cc1)N(CCCN1CCOCC1)C3=O 15838111 YSZJKBSTRYXWQU-QHCPKHFHSA-N 466.965 4.331 0 40 JIAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 17824789 JAFDGZSPSJQGBP-HVWQDESWSA-N 486.531 4.357 0 40 JIAB CC(C)c1ccccc1OCCOC[C@@H](O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 19938647 NJVQGFPZFVBRAB-QFIPXVFZSA-N 466.544 4.407 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1Cl 20006013 VPWQCJRUHGOAMQ-VGOFRKELSA-N 472.994 4.116 0 40 JIAB Cc1cc(NC(=S)NC(=O)c2cccc(I)c2)ccc1-c1ccc(CO)o1 20151796 QDTSNWDXJHOBSZ-UHFFFAOYSA-N 492.338 4.479 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20676052 KIEPAIRAFIFSAV-YADHBBJMSA-N 495.576 4.368 0 40 JIAB CCCCC(=O)Nc1cccc(Cl)c1N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 21578384 WHOKWFSOFWJAPM-UHFFFAOYSA-N 450.004 4.288 0 40 JIAB COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 21618254 QSNUFVSCRMESET-RYUDHWBXSA-N 451.470 4.141 0 40 JIAB CCOc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C(C)C)OCO5)n2)cc1 21708729 WOEYGJFXOILERD-UHFFFAOYSA-N 466.519 4.447 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2c(F)cccc2F)cc1 22233580 ONZDAOWLCMSGSI-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB CN(C)C(=O)COc1ccccc1C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1 22865358 INJKHWRJLHYBJG-UHFFFAOYSA-N 463.481 4.472 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SCc4nc(N)nc(Nc5ccc(F)cc5)n4)[nH]c(=O)c23)C1 24988134 GEOCERQZLDHZAF-SNVBAGLBSA-N 469.571 4.052 0 40 JIAB C[C@@H](C(=O)N1CCC(Cc2ccccc2)CC1)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 25152264 ZDHMBCKUDHTQJH-NRFANRHFSA-N 476.617 4.222 0 40 JIAB COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 27095367 ABGKMGKXNJLHNB-QPJBPQEWSA-N 498.579 4.475 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)n2nnnc2N3)cc1 28054591 XKPUIJRIKWCPBD-RPWUZVMVSA-N 451.486 4.328 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2ccc(-c3nc(-c4ccc(OC)cc4)no3)cc2)cc1 32578872 CLORFSOZGBHPQI-UHFFFAOYSA-N 459.458 4.216 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)cc1 33068034 JOTUMXFVTOYWFQ-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB CCOc1ccc(-c2noc(CCC(=O)Nc3cccc(NC(=O)c4cccnc4)c3)n2)cc1 40074385 DSSSKTWXPIHXPQ-UHFFFAOYSA-N 457.490 4.354 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccc(F)c(Cl)c2)c1 40284690 ITJPDKYYYYXEAL-HXUWFJFHSA-N 458.877 4.177 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(F)cc3)no2)c(=O)n1-c1ccc(Cl)cc1 48986303 ROPBWWIFNQVGAZ-UHFFFAOYSA-N 454.870 4.105 0 40 JIAB CCCCCCn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C 57010975 XEQYKOBRQTUGHE-UHFFFAOYSA-N 473.621 4.216 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(Cc3ccc(F)cc3)c(=O)c21 64817385 HEXPSHINXZWSQC-UHFFFAOYSA-N 485.972 4.493 0 40 JIAB CC[C@H](C)n1c(SCC(=O)NCc2ccccc2Br)nc2cc(C)[nH]c2c1=O 67239116 AHFOQQQHUYTAGR-ZDUSSCGKSA-N 463.401 4.175 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 96318764 BACGAVFAZHTTQG-AREMUKBSSA-N 477.992 4.472 0 40 JIAB Cn1nnnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@@H]1c1cccs1 96462518 ZYABYBVUPWRXQW-AVOOFULUSA-N 456.622 4.248 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)c1 139035110 PIRSLINFVXJCNP-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 222623405 AKWQFKCPLLREBM-GOSISDBHSA-N 486.565 4.224 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 223126863 IVRATZSJWVFLHL-DEOSSOPVSA-N 458.558 4.124 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 223197090 DTKSHBOAVNMKGE-HOTGVXAUSA-N 465.363 4.299 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 223734914 WDKZWUHSWDOGSW-DEOSSOPVSA-N 456.583 4.115 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(=O)N1CCCCCC1 224088758 RZJVUHRCWUMIHO-UHFFFAOYSA-N 476.664 4.399 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Oc1ccc2c(c1)CCCC2 225180148 PIZKGVJUNYGLNK-SFHVURJKSA-N 472.607 4.155 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225233085 IZXAVPROKDMNHV-JKSUJKDBSA-N 465.363 4.299 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O 225415767 MOSYPPMCVWYUJH-RTBURBONSA-N 495.051 4.354 0 40 JIAB CC(C)Oc1cccc(CCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1 225821916 MATWRECMWZYZPO-UHFFFAOYSA-N 468.566 4.047 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)c1 225834942 ORTASPVJNPKEOQ-MOHJPFBDSA-N 460.603 4.218 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1)c1ccc(OC)c(C)c1 225835991 SMPQUHJXRKMKEG-OAQYLSRUSA-N 460.596 4.068 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2cccc(OC)c2)cc1 225862370 HODPUOIIEYBPOZ-UHFFFAOYSA-N 490.965 4.409 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 256055318 BSAGTKGJHCSTKJ-YCQAMALFSA-N 474.607 4.423 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 260841310 NBCIGRAHVXMOBW-MRXNPFEDSA-N 476.649 4.240 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2)cc1OC 408620060 MSBRKSUPADCKLD-FQEVSTJZSA-N 482.602 4.037 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 408629945 KYLAPXHNHTYVMQ-UHFFFAOYSA-N 479.602 4.311 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)c1 408630412 UEMWLESIYPKARS-UHFFFAOYSA-N 455.923 4.048 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NCCc1ccccc1 408979920 DLGYHTCNHVZEPO-BSWISCRUSA-N 489.622 4.059 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccccc1C 409006691 KDGTYKIHKVFIEF-IWIPYMOSSA-N 485.565 4.182 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3cccc(C)c3)c(OC)c2)N2NC=NC2=N1 409182907 PYDHFNMQYBIUBW-DEOSSOPVSA-N 462.550 4.459 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C1=O 409221339 OUZKIWYNEXYFLI-UDWIEESQSA-N 493.903 4.392 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccccc1Cl 409247773 BDXJCDRNAOTBJK-UHFFFAOYSA-N 479.385 4.167 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccc(F)c(F)c1F 409357378 IYDUNUNLCVPQAR-AWNIVKPZSA-N 487.253 4.247 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1C 409363632 XBKXXLOMEKLHRV-VAWYXSNFSA-N 469.998 4.146 0 40 JIAB O=C(Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 520261431 PJEBTYAWTCSOGK-HXUWFJFHSA-N 473.510 4.044 0 40 JIAB O=C1NCCCc2ccccc2CN(C(=O)c2c(F)cccc2F)CCOc2ccccc21 643562069 LEELRQUHAKMMPZ-UHFFFAOYSA-N 450.485 4.362 0 40 JIAB Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)n1 643583906 OPVLFRMTSZQHCE-UHFFFAOYSA-N 488.636 4.025 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1325204 JVEJPWRMJDSVAJ-JOCHJYFZSA-N 490.564 4.147 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 1336530 RZFFPHJVQSFXQC-FYYLOGMGSA-N 466.630 4.265 0 40 JIAB CC[C@@](C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21 1419159 GVZZNNBJPOCANO-NDEPHWFRSA-N 499.571 4.305 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1 2160480 HNWQYSCMOQQDNP-IGKIAQTJSA-N 453.517 4.235 0 40 JIAB biogenic COc1ccc(OC)c(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)c1 2246057 JLSWXFRLGXVENB-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCC(=O)N[C@H](C)Cc4ccccc4)n12)CCC3 2374772 DRMGYPQZSCNDIY-CYBMUJFWSA-N 469.661 4.389 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(c1nncs1)C3=O 2433733 ZTPQCIJNEREMNX-INIZCTEOSA-N 454.305 4.465 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2-c2ccccc2)c1 2639592 LOBXHSZMSIUKCL-UHFFFAOYSA-N 455.543 4.320 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1 2723566 UYQMLBMFMRPLCL-UHFFFAOYSA-N 468.560 4.261 0 40 JIAB COc1ccc(C)cc1-n1c(SCn2nnc3ccccc3c2=O)nc2sc(C)c(C)c2c1=O 3280795 PONJNCOXIMVWEI-UHFFFAOYSA-N 491.598 4.236 0 40 JIAB COc1ccc(-n2nnnc2S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 3405775 QPIJLVONCSDZDG-QFIPXVFZSA-N 459.531 4.346 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)c1 3421450 NYAHYKZDCHSMJB-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1ccc(N(C)C)cc1 3449969 OGEHMPHBSCQKNK-HNNXBMFYSA-N 491.931 4.391 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1 8683945 HQQKBEXLNYPFJY-UHFFFAOYSA-N 498.674 4.212 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2nc3sc(C)c(C)c3c(=O)[nH]2)c1 8690410 OWYDJXVZAYREKI-UHFFFAOYSA-N 497.598 4.174 0 40 JIAB aggregator CC(C)CNS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 8843372 PBFWMUYOUODCRJ-UHFFFAOYSA-N 460.559 4.483 0 40 JIAB COc1ccc(CN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 8868969 LJCCHLSNMWTDRW-QHCPKHFHSA-N 493.560 4.374 0 40 JIAB Cc1ccsc1CN(C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 8916965 JCPVEWRIGRWMLJ-HIFRSBDPSA-N 462.420 4.347 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)cc(C)c1Br 8927946 IOFCYRHNODJGOY-NLXHMFRLSA-N 481.390 4.429 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9056158 PDUZRWJXTKZVTG-UHFFFAOYSA-N 476.558 4.456 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)c(F)c1F 9064834 NRJFCUMOJBROMI-UHFFFAOYSA-N 454.401 4.131 0 40 JIAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4cccc5ccccc45)C3=O)cc2)CC1 9207345 JRWTWRNSIIBGDU-NDEPHWFRSA-N 470.573 4.482 0 40 JIAB O=C(CCCCc1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9256944 IFORFZBOMVXBGQ-UHFFFAOYSA-N 484.068 4.257 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2)cc1 9331854 CRZUDKAKFGRNDM-QHCPKHFHSA-N 487.581 4.047 0 40 JIAB O=C(CSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1)Nc1ccc2c(c1)OCO2 9491689 OREMNVFEPKZFLH-UHFFFAOYSA-N 491.569 4.235 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)cc1 9619648 JCLXOQILWZJVOB-QFIPXVFZSA-N 480.030 4.155 0 40 JIAB Cc1cc(NC(=O)c2ccc(Br)cc2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1 9661207 KFEURLAPZOUWCY-UHFFFAOYSA-N 492.312 4.464 0 40 JIAB O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 9730412 FWHVTPVVZINXDD-OSPHWJPCSA-N 499.589 4.450 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccccc1CN1CCCC1 9766079 GNSZLZIGNRBPAE-UHFFFAOYSA-N 458.587 4.037 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 9778343 MBUCETPZLIIUJR-KRWDZBQOSA-N 476.558 4.327 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1cccc(OC)c1 9857115 XBRDRKWIQUBLMF-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 9908021 GOIKKMFIFYNDDQ-UHFFFAOYSA-N 467.610 4.320 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cc(OC)ccc1OC 11119307 RYYYFMKKJCNVPQ-UHFFFAOYSA-N 452.532 4.081 0 40 JIAB COCCN(Cc1ccccc1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 11385899 SSCVOLCAMKSXLZ-UHFFFAOYSA-N 498.004 4.459 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)c1 12542162 SZQWTRCVJHXJCO-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 12709235 VAORRUXDTWNRJH-QGZVFWFLSA-N 471.941 4.412 0 40 JIAB O=C(Nc1ccccc1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 12710816 VIBCNLCVIZSZJI-MRXNPFEDSA-N 455.898 4.123 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCC[C@H]4CCCC[C@H]43)nc2c1 12765770 DBJYDSCMIXNEQV-VGOFRKELSA-N 495.601 4.098 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 12777795 FHBXGLKPYLOIJI-UHFFFAOYSA-N 485.915 4.295 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccccc1C 13028649 HHMNAROWHFHVDE-MHZLTWQESA-N 491.636 4.185 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N1CCN(CCOc2ccccc2)CC1 13100567 SACSNXSLDGXMRT-UHFFFAOYSA-N 482.584 4.385 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1 13672994 PRNKQPBVAVSDKR-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716189 LLEVQNDSHJGLGO-SFHVURJKSA-N 486.375 4.091 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 14128710 FOEJSFPWJDWEGT-HNNXBMFYSA-N 497.602 4.122 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)cc12 14169203 KMAFLTAMOIXHGI-OAQYLSRUSA-N 466.607 4.483 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3)CC2)cc1 15623997 ULGCYFWFNPYXDT-QZTJIDSGSA-N 464.031 4.187 0 40 JIAB COc1ccc(CC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)cc1 15675930 BJQQYVVLQUCGSZ-DEOSSOPVSA-N 465.513 4.490 0 40 JIAB biogenic,in-vitro COc1ccc(N2C(=O)CC[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)[C@@H]2c2ccccc2OC)cc1 16019829 RFJYLEROYBHWNG-NLFFAJNJSA-N 470.529 4.125 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC[C@H]3c3nc4ccccc4[nH]3)c2)cc1 16307364 YRGAOSYGNXRGCL-DEOSSOPVSA-N 490.585 4.374 0 40 JIAB COc1ccc(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c(OC)c1 17151556 ZATFKZGOADEBQV-MQVJKMGUSA-N 451.610 4.188 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)COc2ccc(Br)cc2Cl)C1 17823498 SQYCZIMAKFQRGY-CQSZACIVSA-N 451.748 4.359 0 40 JIAB COC(=O)c1c(NC(=O)CN2C[C@H](C)O[C@@H](C)C2)sc(Br)c1-c1ccccc1 19902598 UNFWEMVYIJFSJW-STQMWFEESA-N 467.385 4.012 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1C 20007016 BPLRSSBMGODLIV-NRFANRHFSA-N 472.994 4.494 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Br)cc1 20021258 ZTOXYHFLQAHUFT-QGZVFWFLSA-N 495.439 4.270 0 40 JIAB CC(=O)NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20309777 KOQIXZUTDNZKQW-UHFFFAOYSA-N 472.614 4.067 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccccc2N2CCN(Cc3nc4ccccc4n3C)CC2)c1 20408378 PHFIQICPFMMYLA-UHFFFAOYSA-N 469.589 4.221 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2)cc1 20489808 BXCZTTSKUCUBJE-UHFFFAOYSA-N 452.576 4.294 0 40 JIAB COc1cc(OC)cc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)c1 20573805 YGFGQLGYOJUPPX-AREMUKBSSA-N 460.555 4.492 0 40 JIAB Cc1c(CC(=O)N2CCN(CCc3ccncc3)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 20622278 RGZPBZBPPGHRDF-UHFFFAOYSA-N 487.600 4.470 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Oc2cccc(Cl)c2Cl)ccc1Br 21335888 YZHLOGOZTACZLQ-UHFFFAOYSA-N 453.141 4.225 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)c1 22746701 FDZJNCZFKXJTTL-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c1OC 23127005 KZRXLWWLGDGRHQ-UHFFFAOYSA-N 481.599 4.088 0 40 JIAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 24610540 UOINHPZLHVQGOU-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB C[C@@H]1CN(Cc2csc(NC(=O)CCc3nc(-c4ccc(Cl)cc4)no3)n2)C[C@@H](C)O1 25059742 XDIJIUSBGPXOAC-ZIAGYGMSSA-N 461.975 4.027 0 40 JIAB Cn1cc(Br)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCCC3)n1 28304565 HUBGMFVXBJCFTL-UHFFFAOYSA-N 477.384 4.288 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 28627753 KAKGFHSOVCEEAK-ZMIGGIFCSA-N 499.567 4.022 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1 32721460 RXLVLKFFRBJVQQ-SANMLTNESA-N 494.595 4.412 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 32727434 JBOWHEMXQUBTKQ-SKCUWOTOSA-N 491.588 4.102 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 33404758 GQVOKCQPBVLONS-GOSISDBHSA-N 472.640 4.229 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccc(Oc2ccccc2)cc1 44857315 OXGMEWQYADHYBB-UHFFFAOYSA-N 493.629 4.157 0 40 JIAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 44948103 RTELBYPBXDVECB-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB CCOC(=O)c1ccc2nc(NC(=O)c3cc(-c4ccc(OC)c(OC)c4)on3)sc2c1 46087009 NQIVSGMOXKHNLW-UHFFFAOYSA-N 453.476 4.398 0 40 JIAB O=C(NC1CCCCC1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421056 IGYVDOBTUFIIOK-UHFFFAOYSA-N 454.571 4.456 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 59487370 WLWRWWMRVLYYQB-WLGONLEPSA-N 483.955 4.355 0 40 JIAB biogenic CCOC(=O)c1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(C3CC3)c(=O)c21 65113433 BHXHAUXRWHNBJC-UHFFFAOYSA-N 456.502 4.015 0 40 JIAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccc(Cl)cc3)c3ccccc32)c(OC)c1 68713228 HFBKUHLQZJFFPV-SANMLTNESA-N 481.932 4.243 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]1c1ccccc1 95474073 RQBJLHJFLJLWAV-IONDZRKHSA-N 465.597 4.455 0 40 JIAB COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc1 96115013 IIVVGLKDNKYNLO-QGZVFWFLSA-N 458.422 4.099 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183754 LTFXZCDFGWGSKY-SANMLTNESA-N 450.604 4.408 0 40 JIAB O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)N1CCC(c2nc3ccccc3s2)CC1 96908288 PQEJVZRJXDTENS-UHFFFAOYSA-N 491.686 4.430 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccco4)[C@H]3C2=O)sc(C)c1C 100885106 QAFGMPZFOYDIMG-QRVBRYPASA-N 486.933 4.449 0 40 JIAB COc1ccc(/C=C2/CCC(C3=NCCN3[C@H]3CC(=O)N(c4ccc(C)cc4)C3=O)=C2O)cc1 105205195 HSHWPQPTJNCWLR-PFFSESEHSA-N 457.530 4.039 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)C(C)C)cc1 107634167 DDNVIBIDIZTLCA-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB CCN(Cc1ccccc1)C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2 206595644 MAFDOBIFTJWZIY-UHFFFAOYSA-N 493.610 4.376 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1Cl 222523525 IFAAFGLISABDKF-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)c1 222693212 UHCIPUSNUXLVKJ-IBGZPJMESA-N 450.560 4.461 0 40 JIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCCCOC(C)C 223269762 RYRJTPDXBDZVMA-RUZDIDTESA-N 454.611 4.367 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccccc1C(C)(C)C)S(C)(=O)=O 223694604 ZPBBFQGTVJOEPG-KRWDZBQOSA-N 467.031 4.296 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 223998692 UXRGYMMCIOGSAB-UHFFFAOYSA-N 479.813 4.225 0 40 JIAB COC(=O)c1c(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)sc2c1CCCC2 224060908 URPSWKGQEXVZAJ-UHFFFAOYSA-N 478.636 4.215 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1Cl 224179158 XCQOWMMTYAJNAM-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 224196627 ICMKPPRPEDGVGK-INIZCTEOSA-N 469.434 4.455 0 40 JIAB C[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(F)cc1 224497439 TULBKGNTJFNAQN-SECBINFHSA-N 475.354 4.276 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1ccc(C)c(C)c1 225383634 DBEHVONXBYJUSD-FQEVSTJZSA-N 458.624 4.297 0 40 JIAB CCN(CC(=O)Nc1cc(-c2csc(NC)n2)ccc1OC)S(=O)(=O)c1ccc(Cl)cc1 226072032 ULXWCRQPUVXMBP-UHFFFAOYSA-N 495.026 4.163 0 40 JIAB c1ccc(CN2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@@H](Cc3cnccn3)C2)cc1 257199612 AACKYYNJYZANMO-WNJJXGMVSA-N 472.633 4.211 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 260769904 SHYNWPVTPNDEJQ-WAIKUNEKSA-N 486.977 4.182 0 40 JIAB CCOc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)c1ccc(Cl)cc1 408562421 ZUJYZTVQEPJETM-UHFFFAOYSA-N 488.949 4.198 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 408608657 OJWGKNGFBHYMAD-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB CSc1nc(N2CCCCC2)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)sc2n1 408636273 NFONPPPHIMUZFU-UHFFFAOYSA-N 467.664 4.362 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408645249 UMJDYPYSKBCREH-SFHVURJKSA-N 454.482 4.063 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408664402 BYSMMODNTCDZEF-LLVKDONJSA-N 471.724 4.190 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccc(OCc5cccc(C(=O)O)c5)cc4)c(=O)n3c2cc1C 408778188 QKFHATPKLPTOOF-QRVIBDJDSA-N 456.523 4.351 0 40 JIAB COc1cc(Br)c(C[C@H]2SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OC 409161270 LYIRYSQZJJODCA-QGZVFWFLSA-N 454.317 4.412 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409250003 KXKKGMKJPBAJTP-UHFFFAOYSA-N 472.994 4.441 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 409376954 CQCNIZNZKBVBBA-MRXNPFEDSA-N 451.386 4.051 0 40 JIAB O=C(O)CCC(=O)O[C@@H]1C=C[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 504202255 WTPNDFVLBUPONQ-LSWDRKGHSA-N 454.948 4.411 0 40 JIAB in-vitro Cc1cnn(CCCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)c1 585274162 SYQLBKCTHPQLRF-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB COc1ccccc1CNC(=O)CN1CCC(COc2ccc(Cl)c(Cl)c2)(OC)CC1 585274734 YXYAPIPLQUXMEE-UHFFFAOYSA-N 467.393 4.178 0 40 JIAB CN1CCN(C(=O)c2ccc3c(c2)Cc2cccc(c2)CN(CC2CC2)CCCCCO3)CC1 643580223 RQBYHFWVNMCUTO-UHFFFAOYSA-N 461.650 4.440 0 40 JIAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)N1CCC(c2noc3cc(F)ccc23)CC1 1565524606 OZXRCIHKDGKLGL-UHFFFAOYSA-N 477.536 4.268 0 40 JIAB O=C1O[C@]2(CCCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)CN1CCc1ccccc1 1848355815 VHEXNUIVQSQMCF-MHZLTWQESA-N 472.545 4.329 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCC2)cc1 927056 DKUXMLKKRQGWIX-UHFFFAOYSA-N 472.593 4.133 0 40 JIAB COc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)OC2=O)cc1OC 975643 FPEXZGLQMZMFFU-VGOFMYFVSA-N 469.662 4.306 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc(-c3ccncc3)o1)CC2 2649697 JXPKNEHGOZFDDZ-DEOSSOPVSA-N 488.569 4.415 0 40 JIAB CCn1cc(-c2ccnc(SCC(=O)Nc3nn(Cc4ccccc4)cc3Cl)n2)c(C)n1 2731011 JTLNQYILEXSKJW-UHFFFAOYSA-N 467.986 4.297 0 40 JIAB CC(C)OC(=O)C1=C(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)S[C@H]2CCCC[C@@H]12 2784761 KYOQOLOUVFYCNZ-WBVHZDCISA-N 494.411 4.486 0 40 JIAB Cc1ccc(Cn2cc(-n3c(S)nnc3[C@@H](C)n3nc(C)c(Br)c3C)cn2)cc1 2809604 SZEUHSJOJDRIPQ-OAHLLOKOSA-N 472.416 4.294 0 40 JIAB CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 6511329 UXPHVWWNGZLRPB-UHFFFAOYSA-N 486.560 4.120 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 8614010 SSYMNWSFTAJZEM-UHFFFAOYSA-N 470.934 4.130 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCn1c(=O)oc2ccccc21 9126519 SCKROHWCWPHNCD-UHFFFAOYSA-N 469.847 4.144 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)sc(C(C)=O)c1C 9318107 LRZRNBIEKCLWQR-UHFFFAOYSA-N 472.346 4.467 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 9426074 DWEXWFVUILZHCC-UHFFFAOYSA-N 471.623 4.242 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)s2)cc1 9471116 JACITAZWOTXVHA-UHFFFAOYSA-N 498.055 4.225 0 40 JIAB Cc1c(Cl)cccc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569072 DTJGTBHPXMXBPU-UHFFFAOYSA-N 474.373 4.370 0 40 JIAB CCCCn1nc(C(=O)Nc2cc(OCC)c(N3CCOCC3)cc2OCC)c2ccccc2c1=O 9588909 OBBFUWSFHUTJJT-UHFFFAOYSA-N 494.592 4.083 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2 9589306 UOYDEOHRBKXZSQ-UHFFFAOYSA-N 470.610 4.197 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)C1 9713749 OIVVLUZERXHAQC-HOTGVXAUSA-N 490.025 4.151 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1=O 9751876 PPKTXOXJFYRNDR-SFHVURJKSA-N 481.549 4.181 0 40 JIAB CNC(=O)NC(=O)[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1 9780901 IQFNPZFNNFJBEK-FQEVSTJZSA-N 463.588 4.209 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 9972032 WNINVICFLYISEN-UHFFFAOYSA-N 465.575 4.294 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1 9974763 XTLAVDPHMJTBIM-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB Cc1nc(N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c2c(-c3ccccc3)csc2n1 10022567 VBCMKTYHMABKSI-IBGZPJMESA-N 481.647 4.476 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c1 10444327 ZTKPEWPYFMVUJB-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1ccc(OCc2nc(C)c(C(=O)N3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)s2)cc1 11002345 ZGGLKUCOBNTMHZ-UHFFFAOYSA-N 499.658 4.184 0 40 JIAB CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11218443 ZWBXVPSIWDGUQJ-UHFFFAOYSA-N 474.531 4.316 0 40 JIAB CC(C)c1ccccc1-n1ccnc1S[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12627651 ZBFMKFFAUBPHLF-KRWDZBQOSA-N 472.636 4.365 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n1-c1ccc(C)cc1 12643032 KWTJLJGLEJJUNN-UHFFFAOYSA-N 486.557 4.152 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(C)n1-c1nccs1 13017487 DKZRVHJARGOYSO-UHFFFAOYSA-N 479.558 4.232 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC[C@@H]1COc2ccccc2O1 13117064 GRQFNDUQAXJGDK-LJQANCHMSA-N 496.976 4.288 0 40 JIAB Cc1cccc(N2CCN([C@H](c3ccccc3F)c3nnnn3Cc3ccccc3)CC2)c1C 13504685 SYMDVJPNIZKVBV-AREMUKBSSA-N 456.569 4.389 0 40 JIAB Cn1c(SCc2ccccc2)nnc1[C@H]1CCCN(CC(=O)Nc2ccc3c(c2)CCC3)C1 13565168 STIKSOOHBTVFJS-QFIPXVFZSA-N 461.635 4.414 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3cccc(C)c3)n2CCCO)cc1 13882185 KFWVWVHEONJKOU-VHXPQNKSSA-N 459.637 4.170 0 40 JIAB COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1N1CC[C@@H](O)C1 13982066 JOAYEJZDGOLEDZ-QGZVFWFLSA-N 453.951 4.347 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)c1 14022729 PLVCISJAZGURJE-VWLOTQADSA-N 480.586 4.083 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCCC2 14269506 GLADMSVJRLGCSO-UHFFFAOYSA-N 465.600 4.432 0 40 JIAB O=C(NCc1nc2ccccc2n1C[C@@H](O)COc1ccc(Br)cc1)c1ccccc1 14289189 CAGDHMWRWLVULB-LJQANCHMSA-N 480.362 4.169 0 40 JIAB Cc1noc2nc(-c3cccs3)cc(C(=O)OCC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c12 14712755 ISFBNZHYWAPOOB-UHFFFAOYSA-N 473.413 4.377 0 40 JIAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1 14802847 GUAMPQHBIOFMLN-AREMUKBSSA-N 495.535 4.043 0 40 JIAB Fc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)n2C[C@@H]2CCCO2)cc1 16077995 RIVYTSRYVLBCEI-FQEVSTJZSA-N 471.577 4.318 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OCC 16806399 SRUOYLPFGXVLAI-HSZRJFAPSA-N 451.519 4.298 0 40 JIAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17136065 DXZSBJOODCXCGX-UHFFFAOYSA-N 467.533 4.252 0 40 JIAB CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccccc1C 18620063 CFSJTGSHHFONMV-UHFFFAOYSA-N 455.609 4.043 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1OC 19820692 ARYWPBOUMWBIEI-RPBOFIJWSA-N 469.541 4.403 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccco1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1 19941115 GGOJFXNSYCVKMV-DEOSSOPVSA-N 497.617 4.209 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 19947081 LWSLBPLYYYIZET-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2C)cc1OC 20005386 YBNPWSLYYJUNSO-NRFANRHFSA-N 488.993 4.194 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 20006989 WMYJRUIBZAWMNX-HXUWFJFHSA-N 458.967 4.185 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccc(Cl)cc2)cc1 20010611 FVMSUTNZZPVHBD-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 20021673 PTNZWXNJFUPCSJ-QHCPKHFHSA-N 456.608 4.179 0 40 JIAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 20030203 AZGIEWKJGLWXPX-UHFFFAOYSA-N 470.391 4.381 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(CC)cc2)CC1 21577419 CINRQBPHDQGHTB-UHFFFAOYSA-N 473.042 4.478 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(F)c2)CC1 21577447 MBORPSBKHSPOGN-UHFFFAOYSA-N 462.978 4.055 0 40 JIAB C[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCCc1ccccc1 21644661 XXGFKJWYNKKQLW-FDDCHVKYSA-N 468.582 4.498 0 40 JIAB Cc1oc(-c2cccs2)nc1COC(=O)CNS(=O)(=O)c1ccc(Cl)c(Cl)c1 22377888 CHGNDRFXIUAHMJ-UHFFFAOYSA-N 461.348 4.040 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428898 IDMGOJPKTDJZPI-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3noc(-c4ccsc4)n3)o2)c1 22894031 TUELIYBLWGBEDE-UHFFFAOYSA-N 477.593 4.171 0 40 JIAB CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)s3)nc12 22998243 RHQMTIIJCNAZMH-UHFFFAOYSA-N 496.452 4.498 0 40 JIAB CCn1c(C)cc(C(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1C 23248519 VUACCRQRXJHMLL-UHFFFAOYSA-N 495.674 4.152 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)cc2)cc1 23818494 JMUMPQJFYDDRDE-UHFFFAOYSA-N 451.523 4.317 0 40 JIAB CCOc1ccc(NCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N(C)C 24984570 LSYJDUFVHKVHAJ-UHFFFAOYSA-N 469.563 4.179 0 40 JIAB O=C1C(=C(NCCc2c[nH]cn2)c2ccccc2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1 25183238 GDIMDHOLBDBKMP-UHFFFAOYSA-N 489.620 4.409 0 40 JIAB CC(=O)Nc1ccc(CNC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 25553780 OFSZJRRBGGNQIN-UHFFFAOYSA-N 479.602 4.164 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(=O)N1CCCC1 26114682 GRUZEBBQMVWJBF-UHFFFAOYSA-N 464.678 4.165 0 40 JIAB O[C@@H](COc1ccccc1Br)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780724 UYQLEQJYLCYTMV-QGZVFWFLSA-N 459.306 4.030 0 40 JIAB COc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)c(OC)cc1C 28295919 DXQCNZZUJDZKOV-UHFFFAOYSA-N 488.940 4.491 0 40 JIAB CNc1snc(C)c1C(=O)OCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)Cc1cccs1 31628077 BSDLVWKYWHGJSS-HNNXBMFYSA-N 473.620 4.380 0 40 JIAB Cn1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cc1=O 32764425 WBBRXQWHRLVZDS-KRWDZBQOSA-N 474.380 4.097 0 40 JIAB COC(=O)c1occc1COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC 32848721 CTZLULDFIASTAY-XUZZJYLKSA-N 493.512 4.311 0 40 JIAB CCOC(=O)COc1ccc([C@H](C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1OC 32916605 YKXBHBSKEOQOIV-LBPRGKRZSA-N 495.903 4.349 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1OC 33492304 XNXIEWOADYJNCM-CCOVPTLTSA-N 475.904 4.196 0 40 JIAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)cc1 33764494 MWHQUXQJDUEXKZ-YBFXNURJSA-N 476.441 4.068 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2C=Cc4ccccc4[C@@H]32)cc1 35108758 ZJOISBMKYHNDBR-QYOOZWMWSA-N 492.531 4.262 0 40 JIAB C[C@H](c1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35361534 GIWNHHGIEREDQZ-MRXNPFEDSA-N 454.577 4.019 0 40 JIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 38753208 VRYSDJVDCFYUCA-LJQANCHMSA-N 460.943 4.035 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)c1 44791928 PJMHEUCOXHGOPX-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 44947717 IDRHTUPDNMVMRW-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426542 ATAGMJWWPJZEME-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)NCc1ccccc1Br 57486665 KODSJHCLQAQLCS-UHFFFAOYSA-N 455.287 4.423 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 57489205 CCBSQXYUHMHINA-UHFFFAOYSA-N 459.499 4.465 0 40 JIAB CCc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 61999393 MERVUSSRRGAVCO-BAAZAXTHSA-N 477.564 4.264 0 40 JIAB biogenic CCN(C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)c1cccc(C)c1 67219364 SZCOKYMCONCRIB-UHFFFAOYSA-N 488.935 4.228 0 40 JIAB COc1ccc(OC)c(CNC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)c1 67334482 ACWUUSSVZWFHKA-UHFFFAOYSA-N 462.550 4.452 0 40 JIAB CCOC(=O)[C@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@H]12 100504203 MORNFWPEAYSCAK-DTSKPGMBSA-N 453.579 4.055 0 40 JIAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n(C)c2c1C 100821327 UQVJRHSUIKMSAV-KGHZBTQCSA-N 457.621 4.018 0 40 JIAB Cc1cc(=O)oc2cc(NC(=O)C34C[C@H]5C[C@H](C3)CC(n3cnc(Br)n3)(C5)C4)ccc12 102519111 BRRDXRLONWRYPA-KKQCZIFWSA-N 483.366 4.390 0 40 JIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 105647618 ZKZPGQFMXONMKY-UNMCSNQZSA-N 456.608 4.254 0 40 JIAB Cc1cc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)C2=O)no1 113627000 GBDXEAQBFOXZEN-GOSISDBHSA-N 455.923 4.242 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1OC 222729565 ZEWRFSSVCZWCFO-NRFANRHFSA-N 460.574 4.288 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 222890309 PBHNIZWQVKHHTQ-NRFANRHFSA-N 456.995 4.351 0 40 JIAB CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223730838 AMVFPEYBBZSYKA-NRFANRHFSA-N 499.677 4.052 0 40 JIAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 224198528 ZFCLOGNPRURCGU-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224219894 LWTHJAJQLPPOCZ-UHFFFAOYSA-N 477.630 4.286 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225397733 VLTOGTWJRBPAKM-RTBURBONSA-N 473.573 4.141 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCCC(=O)N2)C1 257234697 GUSRHDHOMSTNIN-RPLLCQBOSA-N 460.553 4.048 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@](C)(c3cc(N(C)C)nc(C)n3)C2)c1 257264853 LWGOWEUBAJJQIC-SANMLTNESA-N 460.582 4.192 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@@]3(CCCN3Cc3ccccc3)[C@@H](O)C2)nc1-c1ccc(F)cc1 257283443 OYIZKYVWSXFFOQ-HOFKKMOUSA-N 494.636 4.298 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 260458033 MWMJZBIOTXPFMX-NBGIEHNGSA-N 466.603 4.454 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408536081 XYAAVHKMTNYLAA-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)ccc1Cl 408542798 KWYFYHWVVKPJOG-UHFFFAOYSA-N 492.432 4.446 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 408624656 SZMBWAHNBLFXCS-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)c(Cl)cc2OC)c2ccccc2)cc1 408629725 GYLYFGCHKOKOED-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)OC(C)C)=C(C)N=2 408920966 MEINDBUWIKBJJD-LJJBLSSYSA-N 497.016 4.239 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 409003441 GLFXEJVLTMSQHV-UHFFFAOYSA-N 499.430 4.225 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)ccc1Cl 409209848 HVMLZJIAUZYMLW-UHFFFAOYSA-N 458.971 4.450 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4CC)C3=O)o2)cc1 409250752 YBBOAOSFIQVOMP-PXLXIMEGSA-N 487.512 4.217 0 40 JIAB CC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)o2)cc1 409361919 FNLUMHZTWGKRCD-FYJGNVAPSA-N 452.532 4.444 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CC3CC3)C2)cc(C)c1Cl 585284998 BIRIVWQOCZICAN-SANMLTNESA-N 477.045 4.118 0 40 JIAB COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1 1772572860 VNWKVRSLWCIUCC-UHFFFAOYSA-N 491.525 4.481 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)c2cc(C)cc(C)c2)cc1OC 652651 OVSJOXIGLGMJPU-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C2CCCC2)cc1 914736 HXTRKWWAVUYSQM-UHFFFAOYSA-N 452.576 4.481 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)o2)cc1 922270 STRJKAFNFGMXGK-UHFFFAOYSA-N 470.576 4.223 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 1222199 ULFKEVIUTRGEEQ-UHFFFAOYSA-N 490.581 4.041 0 40 JIAB COc1cccc(OC)c1C(=O)N(CCc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359713 WOYDJKMGKFFPQF-UHFFFAOYSA-N 477.948 4.479 0 40 JIAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1)N(C)C 2649788 AHNYPWSPSXXGBU-OAQYLSRUSA-N 451.596 4.273 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 2662109 RBSPYUOITYSWLW-UHFFFAOYSA-N 472.501 4.096 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C 3228302 HCIMHHRDDGPQRS-SFHVURJKSA-N 465.525 4.006 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC 3230275 LXCYHROBKGNYLO-CCEZHUSRSA-N 461.514 4.175 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1 3415872 CUENUNRMNXZBIQ-UHFFFAOYSA-N 484.994 4.182 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)c1 3606820 QGICKMWALUBSFJ-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCCC2)cc1 6442575 UOQFRCOAOCRHGA-RUZDIDTESA-N 472.593 4.154 0 40 JIAB COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2ccc(Br)cc2)cc1OC 8425479 VPOBACLPMJJFKA-XDHOZWIPSA-N 482.334 4.271 0 40 JIAB Cc1sc(NC(=O)CSc2nnc(CC(=O)Nc3ccccc3)n2C)nc1-c1ccccc1 8442184 JJOXDOFFHOJZER-UHFFFAOYSA-N 478.603 4.159 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1 8690990 YYDPZFFISFJSCM-UHFFFAOYSA-N 468.481 4.060 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1 8734405 FCGPTRIPRWQGPM-HXUWFJFHSA-N 486.597 4.284 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nc(SC)ncc2Br)sc2c1CCCC2 8868357 XIEGPVPEIOWJQS-UHFFFAOYSA-N 456.387 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(SC)ccc1Cl 8881666 KPNIIQOXFZQGHQ-UHFFFAOYSA-N 455.001 4.497 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)c1 8883552 LWNHFHNARXHMMF-UHFFFAOYSA-N 469.950 4.108 0 40 JIAB CCn1c(S[C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9056181 VIDGMVBCRFIUAN-JOCHJYFZSA-N 480.615 4.484 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2)cc1 9236236 CCIHLQDPGVHALP-NHCUHLMSSA-N 471.542 4.130 0 40 JIAB O=S(=O)(c1ccc(Oc2ncnc3cc(-c4ccc(F)cc4)sc23)cc1)N1CCOCC1 9256467 IYLYHDIHTFBTMR-UHFFFAOYSA-N 471.535 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2F)cc1 9260328 GPJAFJQCZXKDQS-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n(CC)c12 9393272 WADDIZJGUZIUKO-BGQJIPHFSA-N 487.647 4.426 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1 9469310 YQZHZMSDEBLVMR-IERDGZPVSA-N 474.945 4.115 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1 9498449 BZNHODGRMCOKRO-UHFFFAOYSA-N 475.497 4.077 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2 9516609 YILBGBUUTCPOAQ-UHFFFAOYSA-N 461.444 4.373 0 40 JIAB Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3cccc(Cl)c3C)n(C)c2=O)c1 9519288 XBPTVCKEPJQNSY-INIZCTEOSA-N 463.969 4.003 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(Br)cc1F 9665466 QHDPDHCKIZNKOD-UHFFFAOYSA-N 482.309 4.022 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2)C[C@@H](C)O1 9665690 GUPJBDGUZAZNLS-ZIAGYGMSSA-N 493.557 4.139 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9672613 GBHFNODWAIUXST-INIZCTEOSA-N 459.531 4.383 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl 9690818 QYPWYVYPDOIJMP-GOSISDBHSA-N 493.368 4.250 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9780213 UMOGWLIMTLNEGI-UHFFFAOYSA-N 475.998 4.284 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccccc1Cl 9830337 OQXBFRIXGOLJST-UHFFFAOYSA-N 466.950 4.233 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2ccc(OCC)c(Br)c2)ccc1N1CCOCC1 9892708 NJKIYJGPTHKDRB-UHFFFAOYSA-N 477.355 4.113 0 40 JIAB CN(CCCNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1 11023733 QKNXZPMXXJWSPN-UHFFFAOYSA-N 476.581 4.203 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(Cc4ccccc4)c3s2)c(OC)c1 11066474 YRYUGXIFPFJVFP-UHFFFAOYSA-N 465.531 4.267 0 40 JIAB CCOc1ccc(S(=O)(=O)c2nc(-c3ccccc3Br)oc2N2CCOCC2)cc1 12411950 KOSHOSJHHLMQIT-UHFFFAOYSA-N 493.379 4.172 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccccc3N3CCCC3=O)cc2)cc1C 12567632 AMWMLRQZZPGSIM-UHFFFAOYSA-N 477.586 4.161 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCc2ccccc2C1 12620156 IDYZLAFCQFHUDP-UHFFFAOYSA-N 480.387 4.472 0 40 JIAB Cc1cc(C)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c(C)c1 12769853 ZPXGTNJWHYPTQE-GOSISDBHSA-N 452.580 4.154 0 40 JIAB CCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1CCOC)C1=CCCCC1 12776564 SDMQPRPUJSSFKB-UHFFFAOYSA-N 480.428 4.204 0 40 JIAB Cc1cc(SCC(=O)NC[C@H](c2cccs2)N2CCOCC2)c(C)cc1Br 12882767 LPNKPPQWXHGWMO-QGZVFWFLSA-N 469.470 4.409 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12992602 HFMZWNOJMOKQHP-UHFFFAOYSA-N 470.353 4.294 0 40 JIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13001561 DPGOFZYZUFEVBX-UHFFFAOYSA-N 497.926 4.362 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13023775 DOQYJWUTABJXAH-RUZDIDTESA-N 488.567 4.353 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1 13095781 FBQDKJHYYAHYLV-JOCHJYFZSA-N 455.543 4.495 0 40 JIAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccccc2)CC1 13109511 WMSURSDVBTVFHS-UHFFFAOYSA-N 458.967 4.317 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13499385 LBKORGCHIAJYTH-OAQYLSRUSA-N 492.580 4.177 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506151 SLBJZWJPOAHFKV-XMMPIXPASA-N 479.577 4.450 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C)C(=O)Nc1cccc(C(C)=O)c1 13845083 QDMMBVHRKPOROY-OAQYLSRUSA-N 479.606 4.325 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C)C(=O)[C@H](C)N1C(=O)c2ccccc2C1=O 13895590 KTOKAWAMJWNMKW-YADARESESA-N 469.541 4.126 0 40 JIAB C[C@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1CCCc2ccccc21 15221860 HLYLKCHNPWKJBL-KRWDZBQOSA-N 491.009 4.039 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCOc2ccccc2OC)c1 15562999 BORPFDONGXYFAL-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)cc1C(=O)O 16226796 JPNKFYHHKNHODJ-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)n2)cc1 17012244 ADAVGGWINNSRRV-UHFFFAOYSA-N 467.957 4.162 0 40 JIAB COc1ccc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1Br 18012457 GTIUIGNIEUXNAU-UHFFFAOYSA-N 461.234 4.067 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c12 19941520 DLVNXNYVIJLOLR-AREMUKBSSA-N 480.547 4.158 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20112234 KQBOSOKUVATELQ-RCZVLFRGSA-N 480.586 4.060 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)c12 22137454 MVYBEGWFCDXJAZ-GOSISDBHSA-N 451.534 4.358 0 40 JIAB CCOC(=O)Nc1cccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2O)c1 22196886 RNXCKXIYBGWNFX-UHFFFAOYSA-N 485.518 4.022 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)Cc2nc(-c3ccccc3)oc2C)c1 22753292 QPYGAVIMMRHMOH-UHFFFAOYSA-N 493.541 4.346 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)[C@H](c3ccco3)C2)o1 22787089 ULRDEPPSHCJWIY-LUAJHVPRSA-N 458.562 4.190 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(C)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854915 CYQMYMMWBPBHGY-OAQYLSRUSA-N 451.571 4.418 0 40 JIAB CC(C)(C)n1nnnc1[C@@H](c1ccccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22921162 KZHPRAKPYHTARK-AREMUKBSSA-N 467.621 4.320 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCc2ccccc2C1 26109431 MFEFRZZNVQOVOI-SFHVURJKSA-N 467.418 4.120 0 40 JIAB CCCCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 26533597 SPEBLRWNWQIYHE-IQDKPADRSA-N 493.585 4.179 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1 28049156 WXDDCQHTFXDRPF-UHFFFAOYSA-N 453.589 4.391 0 40 JIAB Cc1nc2ccccc2nc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1 32072210 GCWLASVUCRPZRZ-OAQYLSRUSA-N 480.366 4.130 0 40 JIAB COc1cc(CNC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 32932536 KXOJTZGCMNQBPT-OAHLLOKOSA-N 473.879 4.065 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)N3CCc4ccccc43)c2n1 33284117 UKPBIUBKLKGVRN-UHFFFAOYSA-N 477.524 4.320 0 40 JIAB COc1cc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)ccc1OCC(=O)Nc1ccc(F)cc1 34793750 XJCSIQLOGZFMTP-MOSHPQCFSA-N 489.459 4.359 0 40 JIAB COC(=O)c1ccc(CN(C)C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 40072271 ANTJOBHQGNOSQZ-AREMUKBSSA-N 499.567 4.451 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3)ns2)c1 40122715 PSWRGEPTMYILBM-UHFFFAOYSA-N 456.593 4.411 0 40 JIAB CSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)n1 41156883 SMUYVMTVHADWHD-LJQANCHMSA-N 454.983 4.449 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC 44904252 IHHORATXBQKYIO-INIZCTEOSA-N 451.548 4.148 0 40 JIAB CC(C)CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccsc2c1=O 57426059 PLPPZTVCGKCDDV-UHFFFAOYSA-N 474.627 4.084 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c(Cl)c1 57494439 CGQLAPNWKLXLTG-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@@H](c1ccc(C)cc1)N1CCCC1 58147969 MBHMZDTWMGQOHC-PKTZIBPZSA-N 470.013 4.215 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)c(F)c1 58173808 GTXYNZGBHCBRBP-VWLOTQADSA-N 451.567 4.118 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 103537241 VAUGOAYTZBTVGM-LUKWVAJMSA-N 455.901 4.102 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NC)c(Br)c1 222522242 FLGUJQAYVNVUTR-CQSZACIVSA-N 467.791 4.207 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 223202518 FDCKTFCYLYLJNE-DLBZAZTESA-N 477.399 4.169 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C(C)C 223361052 JMNTVOPSCZNERI-JKSUJKDBSA-N 468.566 4.437 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 223826330 OEDFEPAALRINOS-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224069166 CLWYYDIFCSJUHR-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2)s1)c1ccccc1Cl 224092602 WNIJFGJTHKFKLQ-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1)c1ccccc1 224769757 XZTWSNBYLUYBQN-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)s2)cc1 225293102 WQCUYTMWMHCBSO-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB O=C(NCCSCc1c(Cl)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505848 MJLGTPILYIHXTR-MRXNPFEDSA-N 487.474 4.444 0 40 JIAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(OC)cc4OC(C)(C)[C@H]3C[C@@H]2C1 257200379 ADACMFWOFQKBJX-WCJMXFJFSA-N 488.625 4.464 0 40 JIAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COCc4ccco4)C[C@H]23)cc1 257220370 DKOAQOHKYWRGQH-ZONZVBGPSA-N 460.574 4.322 0 40 JIAB O=C(CN1CCC(c2cncc(Nc3cnc(Cl)s3)n2)CC1)Nc1c(F)cccc1F 257224513 FCDFUCANTXTNPD-UHFFFAOYSA-N 464.929 4.426 0 40 JIAB Cc1cc(Nc2cc([C@H]3CCCN(C(=O)C4(C)CCN(C(=O)OC(C)(C)C)CC4)C3)nc(C)n2)[nH]n1 257312726 UPHASGNRNJKQCX-IBGZPJMESA-N 497.644 4.303 0 40 JIAB CC(C)C(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1ccc(F)cc1)N2S(=O)(=O)c1ccccc1 257324178 WNODVEQIKRWHJB-SONWIMMPSA-N 458.599 4.237 0 40 JIAB CC(=O)N(C)c1ncc(-c2nc(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccn23)s1 306136164 PLESBWGWKBCTAY-UHFFFAOYSA-N 473.480 4.389 0 40 JIAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)sc2n1 408635513 CSGLLFFYKXHJEW-UHFFFAOYSA-N 457.600 4.115 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C)cc1 409022258 LFWGUOUZWVGWAO-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)c1 409091478 USPFBWLSVGXAOE-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB CCn1c(SCC(=O)Nc2ncccc2C)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409137229 VYGJCTRHZRLXAG-FQEVSTJZSA-N 466.611 4.168 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)c1 409153874 NVPVDXLTEGMBPW-UHFFFAOYSA-N 495.649 4.290 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409155323 QOMWOZMZQMQUTC-OAQYLSRUSA-N 467.595 4.165 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409354899 AVZUCYYVGVGTMO-HAHDFKILSA-N 480.586 4.495 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3OC)CC2)C1=O 643554654 NDRLXEUHPGGJJA-UHFFFAOYSA-N 494.632 4.337 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3cc[nH]n3)CC2)C(=O)N1 643579933 NBXODFZJOPTNRJ-QFIPXVFZSA-N 466.626 4.359 0 40 JIAB O=C1c2ccccc2C(=O)N1c1cccc(C(=O)N2C[C@H]3CC[C@H]2[C@@H]2CN(Cc4ccccc4)C[C@H]32)c1 656409071 SMZGORAFRDKRSL-IIWBRFRESA-N 491.591 4.470 0 40 JIAB O=C(O)c1ccc2c(c1)CN(C1CCOCC1)CCCCCCCN2C(=O)c1ccncc1 2037949639 JBMGTYUJMOJNCD-UHFFFAOYSA-N 451.567 4.372 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 853090 OOAOTKPSEYBOGM-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2403767 ZGZKRMWRGVUYSH-NRFANRHFSA-N 453.466 4.079 0 40 JIAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCc1ccc(F)cc1 2404214 MZLCMTHLCMOZIT-UHFFFAOYSA-N 483.503 4.207 0 40 JIAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc12 2716630 ODVUIYOQJUADSS-HNNXBMFYSA-N 459.593 4.368 0 40 JIAB CCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(F)cc3)C=C2C(=O)OC)cc1OC 2796786 WLUSGGRUCXHNRD-UHFFFAOYSA-N 469.509 4.336 0 40 JIAB COc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(Br)cc3)cc2C1=O 3024310 DGDRVRCBHBYAQZ-UHFFFAOYSA-N 494.297 4.298 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)n1C[C@@H]1COc2ccccc2O1 3364106 YXTOEJLCWGXLHA-JOCHJYFZSA-N 488.540 4.111 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccccc1C(=O)NC1CC1 3491068 BCUYXGSKRHRHKT-UHFFFAOYSA-N 484.581 4.068 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1S(=O)(=O)N1CCOCC1 3559353 UCMQJDCGOUCMPG-UHFFFAOYSA-N 482.558 4.069 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)nc(OC)n1 6088738 JHJYBVWCLIATGY-UHFFFAOYSA-N 469.548 4.162 0 40 JIAB CCN(Cc1ccncc1)C(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6130213 ROYIPJRWVNZVBB-UHFFFAOYSA-N 474.380 4.307 0 40 JIAB CNC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 8680289 SRKJMWQDOAKGLB-FQEVSTJZSA-N 471.966 4.284 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN23)cc1 8743444 AGWUBVMQQFZIIK-XQUALCHDSA-N 485.927 4.110 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2C2CC2)sc2c1CCCC2 8772538 OAIDQTPZNBKSSB-CQSZACIVSA-N 489.667 4.450 0 40 JIAB COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8788811 TXFFZIXQYUGDMP-IADCTJSHSA-N 465.553 4.408 0 40 JIAB biogenic COc1ccc(OC)c(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)c1 8852965 JSSTVAFKIIXVJW-UHFFFAOYSA-N 457.577 4.381 0 40 JIAB COc1ccc([C@@H](NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c2ccccc2)cc1 8882585 LRXBEGZZLBVSHD-MHZLTWQESA-N 463.622 4.015 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C2=O)cc1 9155658 FZYLFHUDVUNIPV-MUUNZHRXSA-N 485.540 4.074 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9193000 BZNXCSLPPRZZDG-INIZCTEOSA-N 481.959 4.142 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NC[C@@H]1COc2ccccc2O1 9222845 IWDIUCKUQVNEDU-QGZVFWFLSA-N 464.572 4.044 0 40 JIAB CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2)cc1 9266638 OPHDCQCHEPUEJO-UHFFFAOYSA-N 464.543 4.331 0 40 JIAB Cc1c(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9340786 HVRCMJZMMAQTPF-UHFFFAOYSA-N 487.600 4.416 0 40 JIAB CC[C@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(C)cc1 9405190 LCFHDLHEGLTJCZ-FQEVSTJZSA-N 459.575 4.247 0 40 JIAB COc1ccc(-c2c(C)nn3c(N4CCN(c5cccc(C)n5)CC4)cc(C)nc23)cc1OC 9410528 OWFNDUNRPGVINV-UHFFFAOYSA-N 458.566 4.060 0 40 JIAB CCOCc1c(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)oc2ccccc12 9454490 TXQVXJZFAKKLOH-UHFFFAOYSA-N 450.491 4.189 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N(Cc1ccco1)C1=CCCCC1 9470790 ZQBUUJDDNGYDFO-UHFFFAOYSA-N 461.609 4.038 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)c(C)s3)C2)c1 9581265 WIIPLKUNIFXLGZ-LJQANCHMSA-N 464.543 4.215 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 9845900 JCLKZDODIXBWAQ-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3cccc(F)c3)N(Cc3cccs3)C2=O)c1 9934248 INNLIMYTRUXGDT-HXUWFJFHSA-N 453.495 4.262 0 40 JIAB CCCCOC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21 9948519 JXYOGSZKILGFJU-DEOSSOPVSA-N 488.378 4.162 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(c2ccc(O)cc2)CC1 9951699 KACNLMFRMMPWAM-UHFFFAOYSA-N 477.615 4.142 0 40 JIAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)c(C)c2)c1 9972664 MMMXCSLPKQNCAL-DNQXCXABSA-N 489.524 4.395 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cc(OC)c(OC)cc1Br 10947005 ZHMUSOPZEGGNOH-LJQANCHMSA-N 477.380 4.349 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 11169420 DEDSFRHACREWQC-INIZCTEOSA-N 450.988 4.404 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Cl)ccc3n2C)cc1 12140084 GNQXJGQYSIPEFA-WJTDDFOZSA-N 486.018 4.455 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12490351 UFOYGUHNGQCCDX-QHCPKHFHSA-N 463.603 4.476 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)COC(=O)C=C(C)C)ccc1Cl 12555831 MCITWZWFRLHNAV-UHFFFAOYSA-N 450.944 4.003 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 12584243 XXBMSIJZHMCGRS-UHFFFAOYSA-N 476.274 4.463 0 40 JIAB COc1ccc(C(C)=O)cc1Cn1c(CN2CCOCC2)nc2scc(-c3cccs3)c2c1=O 12614017 JXSRGZGCBFZQOK-UHFFFAOYSA-N 495.626 4.278 0 40 JIAB COc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc(OC)c1OC 12660529 VRKRWENUJHICRF-RCZVLFRGSA-N 488.540 4.461 0 40 JIAB biogenic CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 12688751 SXZJSABZQIKOID-UHFFFAOYSA-N 455.584 4.171 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1 12740975 VCWKQEBKDCKZHX-SANMLTNESA-N 470.569 4.158 0 40 JIAB O=C(NCCN1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1)c1ccco1 12764588 DFNJXKAIYYESDU-UHFFFAOYSA-N 467.982 4.157 0 40 JIAB Cc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2Cl)o1 12932720 KZAPFGDUUFBEGW-UHFFFAOYSA-N 457.335 4.239 0 40 JIAB NC(=O)[C@H](c1ccccc1)N1CCN(c2nc(-c3cccs3)nc3sc4c(c23)CCC4)CC1 12997951 SRSCYIGANXKGAF-NRFANRHFSA-N 475.643 4.257 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccccc1OC)C(=O)Cn1nnc2ccccc21 13032444 BSBMRCPTMVRMGZ-VWLOTQADSA-N 489.576 4.108 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(C)c1 13506653 FBSVGZVZAXZXKU-RUZDIDTESA-N 477.561 4.361 0 40 JIAB CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 13712538 JOBKYKQOBOOJOM-INIZCTEOSA-N 485.027 4.250 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1 14115351 FYZDRURCINWXSX-DEOSSOPVSA-N 452.576 4.271 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)n2)cc1 14181096 HKXPFFIGCNXDTI-UHFFFAOYSA-N 471.586 4.483 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)ccc1Cl 14410927 GWABVLFOHJRITB-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB C[C@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN([C@H](C(N)=O)c5ccccc5)CC4)c23)C1 14855610 QAWHHEOBNCCSJP-UUOWRZLLSA-N 498.656 4.227 0 40 JIAB COc1ccc(C(=O)N[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1 16322904 FVBRZVMPSRYIOU-QFIPXVFZSA-N 470.566 4.232 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)ccc1OCc1ccccc1 16752869 MGUDBHJSSGEJDM-VWLOTQADSA-N 471.509 4.308 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)cc(C(=O)OCC)c1 18083139 NBZBPGQGNJSZQS-UHFFFAOYSA-N 458.898 4.073 0 40 JIAB O=C(CSCc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199841 MDSDDMHVANVNCJ-UHFFFAOYSA-N 489.018 4.373 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 20487581 XAOJJVJGRWTWHY-HXUWFJFHSA-N 483.428 4.127 0 40 JIAB CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1 20767322 VZCNEWCWFPOYDJ-UHFFFAOYSA-N 450.988 4.026 0 40 JIAB Cc1ccccc1OCC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 21797661 BYNZBIUYRJLYBN-UHFFFAOYSA-N 463.563 4.090 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 22231939 XVAZMLRVMNLODG-FQEVSTJZSA-N 482.602 4.226 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 22528992 ZJBVVEVIMRBYGM-UHFFFAOYSA-N 465.786 4.080 0 40 JIAB Clc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 22929912 GCGCOHUVSORXEV-XMMPIXPASA-N 451.018 4.219 0 40 JIAB O=C(CSC(c1ccccc1)c1ccccc1)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23011632 VYCLBRVFAIMYTP-UHFFFAOYSA-N 475.614 4.419 0 40 JIAB O=C1N[C@H](c2cc3ccccc3nc2Cl)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 24632836 IVOOQTBOQHTKOD-LBTNJELSSA-N 455.845 4.054 0 40 JIAB COc1ccc(OCc2noc(CN3CCN([C@@H](C)c4nc5ccccc5s4)CC3)n2)cc1 28634895 IFSXJAXKQVPJAG-KRWDZBQOSA-N 465.579 4.146 0 40 JIAB CCOc1ccc(C(=O)N2CCN([C@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)cc1OCC 31562308 IASQSKFVPQQNMQ-LJQANCHMSA-N 464.566 4.361 0 40 JIAB Cc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C(F)(F)F)c4)nc3s2)cc1 32996045 HZLDOLCWLFWACK-UHFFFAOYSA-N 459.453 4.467 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@H]3C)cc1 33089223 ZKCXPUCFDAVNRX-GFCCVEGCSA-N 455.308 4.310 0 40 JIAB Cc1sc2nc(CSc3ccc(Br)cc3)nc(NCCS(N)(=O)=O)c2c1C 40119613 XYLYENGOJOENFL-UHFFFAOYSA-N 487.470 4.063 0 40 JIAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)[C@H](CC)Oc4ccccc4)cc3)nc2s1 41076602 CYNFRIRCFDAFNK-NRFANRHFSA-N 478.574 4.479 0 40 JIAB Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)cc1Cl 41086080 HRXAAHARDNCZAF-UHFFFAOYSA-N 458.956 4.444 0 40 JIAB CCn1c(C)cc(C(=O)OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1C 49597275 MCNHNZDZKKGOCY-UHFFFAOYSA-N 456.930 4.176 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 58170532 OVYBXIUWYBLYGF-JOCHJYFZSA-N 464.953 4.139 0 40 JIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN([C@@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 58403108 CHADOWLPNHLXKW-SBOBGEORSA-N 452.643 4.302 0 40 JIAB COc1ccc(CCC(=O)OCc2ccc(COC(=O)CCc3ccc(OC)c(O)c3)cc2)cc1O 62569531 GYWWSFNPDLAYIS-UHFFFAOYSA-N 494.540 4.467 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c(C)c1 67218593 AEXPHWDWUPKDTE-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB CN1C(=C(C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)N(C)c2ccccc21 69851695 VYNWEDAYIGKXRX-UHFFFAOYSA-N 493.592 4.427 0 40 JIAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 102502195 FIUXHKBSRRZDAI-HDICACEKSA-N 453.926 4.096 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 106531959 CHADOWLPNHLXKW-FFRKRMJDSA-N 452.643 4.302 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 107839816 RGTBGOMYXNYPMU-UHFFFAOYSA-N 456.589 4.247 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(Cl)c2)cc1 139132452 RXXBRSCOKCWQRP-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc(OC)c1O 215205609 QPRQHYVGXMCYIC-CXUHLZMHSA-N 497.310 4.251 0 40 JIAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222939137 ANOFVVNTUUXHJH-RTWAWAEBSA-N 465.531 4.367 0 40 JIAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223212906 GRLKJQDPUVLYAN-VWLOTQADSA-N 482.983 4.160 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223489581 WBNHACZFVQSLRL-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223918717 IMNPMKMNGPBRGQ-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCCCCC1 224115507 DRYWOXJZZLDMLP-UHFFFAOYSA-N 470.513 4.209 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 224121041 IPBIRCFBWLPNLJ-JOCHJYFZSA-N 493.629 4.072 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224441875 HETYMYZEGRESAE-FQEVSTJZSA-N 456.583 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)c(Cl)c2)cc1 225265712 IHWXVVGIRAQLBQ-KRWDZBQOSA-N 472.950 4.019 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(OC)c(C)c1 225391934 LMBRLGHCVCBOFG-APWZRJJASA-N 453.004 4.387 0 40 JIAB O=c1sc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2n1Cc1ccccc1Cl 225799828 ROUBUEZUEPCKQV-UHFFFAOYSA-N 488.974 4.337 0 40 JIAB O=C1CCCN1c1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 225826082 LVQKYMWDJMMXLQ-UHFFFAOYSA-N 472.368 4.113 0 40 JIAB Fc1ccc(CCCNC(=S)Nc2nc(Sc3ncccn3)cc(C(F)(F)F)n2)cc1 225969757 VQJJJWVMNZGMSD-UHFFFAOYSA-N 468.505 4.495 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1 248127113 IICKGZRBPGMZNT-ROHNOIKCSA-N 499.954 4.377 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4cnccc34)C2)cn1 257218233 DCIWACLMFWXZIT-HXUWFJFHSA-N 454.530 4.457 0 40 JIAB O=C(Nc1ccc(Cl)cc1)c1cnn2c(O)cc([C@H]3CCN(C(=O)c4ccc(F)cc4)C3)nc12 257251677 JRRFDVKEUVSYNZ-HNNXBMFYSA-N 479.899 4.109 0 40 JIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccccc2Cn2cncn2)n1 257276534 NUEIKURSLYZWIU-XMMPIXPASA-N 485.567 4.356 0 40 JIAB CCCCCC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257294198 QTAKXDXIBYCQNZ-VWLOTQADSA-N 464.050 4.072 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408615972 DLIAXOPBINBHIR-UHFFFAOYSA-N 478.014 4.069 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1C 408648019 WNZXSFARSZXDLR-UHFFFAOYSA-N 488.787 4.065 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408660772 WWEXIUNOEXXENS-RIDVTSBRSA-N 483.351 4.429 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1 408670061 XAQHAZJOONMGJX-PCZSWYTASA-N 494.547 4.411 0 40 JIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 408676999 PHOMHJXTRVZKBO-UHFFFAOYSA-N 457.505 4.286 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408736360 QVVPYPQUXNEFLW-GJFKPFFXSA-N 490.625 4.239 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 409128150 DDSFNPYOGWNASE-IBGZPJMESA-N 495.601 4.058 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3OC)C2=O)ccc1Cl 409327506 KJEYIIMTBWAAJZ-ZDLGFXPLSA-N 474.922 4.200 0 40 JIAB O=C(NC[C@H](O)CN1CCc2ccccc2C1)NC[C@H]1CC2c3ccccc3C1c1ccccc12 501552333 PTYNLEYJWVUKAW-MJKSWJOVSA-N 467.613 4.002 0 40 JIAB OC1(COc2ccc(Cl)c(Cl)c2)CCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 585272020 KVVDNYDHLFSMCI-UHFFFAOYSA-N 495.447 4.110 0 40 JIAB CCc1c(C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)[nH]c2ccc(F)cc12 643554022 ISXYUTCMEUSEBV-UHFFFAOYSA-N 450.558 4.200 0 40 JIAB NC(=O)[C@@H](Cc1ccc(Cl)cc1)Sc1nc2ccccc2c(=O)n1-c1ccccc1F 1640632466 ISGNFYYJHJRUFZ-HXUWFJFHSA-N 453.926 4.367 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)cc2c1 931527 KDGOOAQGFSOEBG-UHFFFAOYSA-N 451.592 4.406 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339252 XVPWXELRDGTCLS-SANMLTNESA-N 483.528 4.012 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N(Cc1cccs1)C1CCCC1 1357639 AAKFTJQPUVYIDV-UHFFFAOYSA-N 450.601 4.259 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 2426724 JAXAKRZRTNDGMB-LJQANCHMSA-N 479.514 4.037 0 40 JIAB CCC[C@@H](CNC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1Cl 2663318 QEZRRYXBKJUCSV-XOBRGWDASA-N 452.334 4.377 0 40 JIAB CCOc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc4c(cc3c2=O)OCCO4)cc1 2693383 PGJXTYIVCMECMX-UHFFFAOYSA-N 471.509 4.459 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)n1 3350724 DXXXGIICOVAXJC-HNNXBMFYSA-N 480.623 4.297 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cc(Br)cc(Br)c3O)CC2)c1C 3361277 ARVUFXGVMPWDNJ-UHFFFAOYSA-N 468.189 4.496 0 40 JIAB Cc1ccccc1OCC(=O)N1N=C(c2cccc(Br)c2)C[C@@]1(O)C(F)(F)F 4163681 RPKWIKUTROIRGE-GOSISDBHSA-N 457.246 4.024 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)cc1 4647771 DINPKQBUBZTIAE-KRWDZBQOSA-N 498.532 4.322 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 6078319 FXXQAMOBTFKCTN-UHFFFAOYSA-N 494.661 4.472 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 6243891 QJRCCTRTNZVGDZ-JOCHJYFZSA-N 464.543 4.066 0 40 JIAB CCOC(=O)c1csc(-n2nc(-c3ccc(Br)cc3)cc2NC(=O)C(F)(F)F)n1 8767871 GYYRVAVFUYEWAR-UHFFFAOYSA-N 489.273 4.436 0 40 JIAB CCCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789325 ANUGQSADVCDYNU-MMTVBGGISA-N 475.589 4.405 0 40 JIAB biogenic COc1cc(C(=O)OCC(=O)c2ccc(F)c(F)c2)ccc1OCC(=O)Nc1ccc(F)cc1 8824838 QFNIZGFUHIMMAC-UHFFFAOYSA-N 473.403 4.170 0 40 JIAB COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8832619 RXZHENYCWYFCIX-UHFFFAOYSA-N 453.926 4.465 0 40 JIAB CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 9127485 CZBKJYFAXGNDSC-UHFFFAOYSA-N 479.510 4.374 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9167746 GILYNIGTIDVBTB-UHFFFAOYSA-N 481.361 4.083 0 40 JIAB Cc1sc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n(-c3ccc(F)cc3)c(=O)c2c1C 9189738 QLJBNTUKJARTKU-UHFFFAOYSA-N 497.573 4.340 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2snnc2C)cc1 9250905 KMMIYJPFQYAFRT-UHFFFAOYSA-N 450.476 4.274 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)CSCC(=O)Nc3ccc(Cl)cc3)c2C)no1 9283657 RZXSCCUTTDMELJ-UHFFFAOYSA-N 475.954 4.142 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(Cl)c1 9467080 CNZBVPFZOTZKSI-UHFFFAOYSA-N 460.968 4.121 0 40 JIAB COc1ccc(C(=O)Nc2c(-c3cccs3)nc3cc(C)ccn23)cc1S(=O)(=O)N1CCCC1 9468514 XGIBXGZSUUOGOO-UHFFFAOYSA-N 496.614 4.417 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)[C@@H]1CCCO1 9515456 VJNBFJMHTUKVJW-FQEVSTJZSA-N 463.987 4.249 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nnc(-c2cccs2)o1 9548561 IIHLPFFXNKBGCT-ZDUSSCGKSA-N 458.544 4.208 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 9612999 BEKHMDZPELOFCI-UHFFFAOYSA-N 458.970 4.012 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3cccc4c3CCNC4=O)[C@@H](c3ccc(C)cc3)C2)cc1 9743316 GSICCUZQIRQXAN-RUZDIDTESA-N 469.541 4.046 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 9788960 PXBFBHFWXJDEFG-UHFFFAOYSA-N 473.554 4.351 0 40 JIAB COc1cccc(-c2nc3n(n2)[C@@H](c2cccnc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1 9806012 MEOKCYIXTSLAJL-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB O=C(CCc1nc2ccccc2s1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9968767 FTCJEUXXPYWJLS-UHFFFAOYSA-N 495.582 4.440 0 40 JIAB Cc1sc(NC(=O)c2ccccc2Br)nc1-c1ccc2c(c1)N(C)C(=O)CO2 11904301 HDAQHUWWLHZJTA-UHFFFAOYSA-N 458.337 4.489 0 40 JIAB CSCC[C@H](NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1)C(=O)O 12390141 INLSSXHIJZXUPU-SFHVURJKSA-N 475.950 4.123 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(-c3nnc(S)n3Cc3ccccc3)c2)cc1 12489048 XAGLSSINMYMHKI-UHFFFAOYSA-N 452.561 4.092 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2)C[C@@H](C)O1 12515483 MTWQFBHXONZPDT-WOJBJXKFSA-N 471.623 4.117 0 40 JIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1ccc2nc(N3CCOCC3)sc2c1 12547930 PXAZWXJZDNPLLD-UHFFFAOYSA-N 461.469 4.140 0 40 JIAB CCCc1noc(CCC(=O)NCCN2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)n1 12773331 QRVUIWIPQYPRDV-GDNBJRDFSA-N 483.377 4.114 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)o2)cc1C 12780637 JVTIXEBVLOANPA-UHFFFAOYSA-N 488.009 4.078 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3Cl)C2)cc1 12796618 WMGXDAWBVAAFTG-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 12863443 HEJPSCFIQWHLHD-OAQYLSRUSA-N 498.558 4.267 0 40 JIAB O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12886471 PRMNFQJHISVELF-NRFANRHFSA-N 487.339 4.378 0 40 JIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12911005 GJLGUEYADCFOTF-UHFFFAOYSA-N 470.353 4.294 0 40 JIAB COc1cccc(-c2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)c1 13639832 MPJCZCWJSXJHHI-UHFFFAOYSA-N 452.558 4.357 0 40 JIAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 16750078 KKIRTJXFFYAOCQ-HSZRJFAPSA-N 451.519 4.418 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(OC)c(OC)c3)no2)cc1 16846911 MCJDAFSUEPJRHS-UHFFFAOYSA-N 487.559 4.316 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3cccs3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 17051416 UZSHQHVADQMKMD-GOSISDBHSA-N 480.615 4.066 0 40 JIAB COc1ccc(-c2cc(NC(=O)CNC(=O)c3ccc(Br)o3)ccc2OC)cc1 17604791 CPGFWHHUHMEUSL-UHFFFAOYSA-N 459.296 4.095 0 40 JIAB COc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)cc1 18012627 CRUDCBIFSXWEFE-UHFFFAOYSA-N 465.453 4.428 0 40 JIAB CCOc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 19882103 STRJLJDYADKPNI-QHCPKHFHSA-N 482.964 4.113 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 19937884 FJIHRKQHPOFNJT-GOSISDBHSA-N 470.616 4.490 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19973149 NRUVGHLGPNGFGW-SANMLTNESA-N 499.663 4.415 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1 20010068 GNRBCGVDFGDCMD-IBGZPJMESA-N 480.920 4.155 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)cc1 20112232 KQBOSOKUVATELQ-RDGATRHJSA-N 480.586 4.060 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccc(C)cc2)cc1OC 20452521 AFJMDNFGILLRPV-XMMPIXPASA-N 494.613 4.401 0 40 JIAB CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 20455033 FXVAEUVKDUCKMG-UHFFFAOYSA-N 465.413 4.192 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccccc2)cc1 20490257 HZXLVLQKYKOVKQ-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1 21882624 DOIDUXSXOYWIGM-HXUWFJFHSA-N 492.689 4.413 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1 22247815 FECNWKAGPRKQKM-HFZDXXHNSA-N 480.630 4.112 0 40 JIAB COc1cc(C(=O)Nc2ccccc2F)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254438 GEYUXEIAJHWDNS-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc(F)cc1 22605960 KVAMYTBKHLXASP-KRWDZBQOSA-N 474.529 4.187 0 40 JIAB COc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(=O)C3CCCC3)cc(=O)oc2c1 23582877 PRADQOPUTAFUIH-UHFFFAOYSA-N 481.501 4.305 0 40 JIAB O=C(c1cncn1-c1ccc(F)cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24529100 VCJTWIWYMSOXRL-UHFFFAOYSA-N 465.529 4.232 0 40 JIAB O=C(COC(=O)c1cccc(CN2CCCC2=O)c1)N[C@H](c1ccc(F)cc1)c1cccs1 25131500 MQGPIFFKGSLGKI-XMMPIXPASA-N 466.534 4.072 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C)c(Br)c3C)cc2)cc1 27924654 ADMMOLFWJZKCRK-UHFFFAOYSA-N 463.357 4.011 0 40 JIAB Cc1ccc(CNC(=O)c2ccc3nnc(SCC(=O)Nc4ccc(C)c(C)c4)n3c2)cc1 33284620 NPFHMDNITHTBIE-UHFFFAOYSA-N 459.575 4.315 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)SC1=N/C(=C/c2ccc(C(C)C)cc2)C(=O)N1c1cccc(OC)c1 33474049 CTHHULLFDOMLTK-WMRWHDLOSA-N 480.590 4.140 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)ccc1C 35167600 JQSLGCDJYNLGMG-LEDOBFOHSA-N 486.634 4.308 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 35808793 FBHMUIYEZZZGEI-GIIVHJRKSA-N 471.985 4.476 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4cccc(C)c4)CC3)c3c(C)noc3n2)cc1 36613893 GBYYCUXDTYXTHV-UHFFFAOYSA-N 456.546 4.473 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2cc(Br)ccc21 39556504 ULKKWQYYIVGISS-ZDLGFXPLSA-N 484.375 4.229 0 40 JIAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)COc1ccc(Br)cc1F 40142725 RQHOXKXLQCMZQR-UHFFFAOYSA-N 463.225 4.206 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5cccc(C)c5C)CC4)nc3s2)c1 41077539 KTNLHMFYTSACQQ-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB CC1CCN(Cc2nc(N3CCN(Cc4cccnc4)CC3)c3c4c(sc3n2)CCC4)CC1 57318517 QCNFZGJOXKPINW-UHFFFAOYSA-N 462.667 4.129 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c(F)c1F 57333670 DKWSKTYJDYESTB-UHFFFAOYSA-N 467.463 4.199 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)cc1C 57491195 JIJJHOCIVLVFSP-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB COc1ccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc1Cl 67208437 HXCDMLRQJMSYJS-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB Cc1cc2nn(CC(=O)N[C@H](C)CCc3ccccc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226468 XZXKMYIJOBXOMI-MRXNPFEDSA-N 483.494 4.023 0 40 JIAB CC(C)c1[nH]n(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)nc(=O)c1-2 100531991 VQNCIRRXQQTXEL-UHFFFAOYSA-N 473.360 4.453 0 40 JIAB in-vitro CC1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(Cl)c4n3C)cc2)CC1 100821285 PEWJGMMWYZWGGJ-XTQSDGFTSA-N 464.012 4.055 0 40 JIAB CCCCOC(=O)c1ccc(-c2ccc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)o2)cc1 107886027 RLIJZRZILNSWTC-ZHZULCJRSA-N 492.484 4.376 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@H]2C[C@H]3[C@H]3Sc4[nH]c(=O)sc4[C@H](c4ccco4)[C@H]23)cc1 113898895 CKDGPSZNZCCFFV-FFNYGCRLSA-N 464.568 4.016 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccc(F)cc3)c2c1 215697585 XDIOOGSZSISSCM-MYYYXRDXSA-N 457.505 4.445 0 40 JIAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1OC 216284702 RDWXKKRKKHIFHT-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)n2cc(C(=O)OC)c3ccccc32)c2ccccc2)cc1 222585758 LTWHIQIQWOVTLT-UHFFFAOYSA-N 492.553 4.362 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223070075 CAJKYMQOBQBHLR-RUZDIDTESA-N 464.993 4.285 0 40 JIAB COc1ccc(CN(C(=O)CCCOc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223080749 AQCCGPZCEPYWLV-IBGZPJMESA-N 456.583 4.195 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223420824 AICUESVRQFTIIN-AREMUKBSSA-N 462.571 4.278 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223481560 HXVSTFMSXSSDHQ-DNQXCXABSA-N 469.570 4.227 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccccc1 223903372 PCUNMHBLWGPKGO-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)s1 224122597 OHXHRARHXDCEFD-UHFFFAOYSA-N 476.649 4.485 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccccc2C)cc1 224595838 VHQZMTJLKIQHFU-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1 224706351 DUMNGDGITFFBIX-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225013817 WVLJNFGSTIQOEI-RUZDIDTESA-N 499.677 4.017 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cccc(Cl)c3Cl)S(C)(=O)=O)ccc21 225140861 UCFAJVPMFKWZBG-UHFFFAOYSA-N 488.418 4.355 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 225327485 LEZWGAAXRBRPMX-MOSHPQCFSA-N 478.892 4.079 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCSCc3ccccc3)ccc2n1Cc1ccccc1 225739896 BNKSNYMIOAYBCH-UHFFFAOYSA-N 470.641 4.323 0 40 JIAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225971102 UCUIAGKBMGHGFS-UHFFFAOYSA-N 494.709 4.492 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1 226004591 HAOIQFPSUXNBMA-UHFFFAOYSA-N 487.419 4.265 0 40 JIAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226012477 PJKUZDUPGFUESU-SFHVURJKSA-N 482.654 4.307 0 40 JIAB CCN(CC(=O)Nc1c(C)cc(Br)cc1C)S(=O)(=O)c1ccc(Cl)cc1 226071862 LTSDMENEVXEHTC-UHFFFAOYSA-N 459.793 4.369 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)n1 257213993 CJZDBCSMBVJIQJ-OAQYLSRUSA-N 465.561 4.081 0 40 JIAB COc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@@](C)(Cc2ccc(F)cc2)O3)cc1 257242451 ICNUPCBQQSJBSP-HHHXNRCGSA-N 463.505 4.498 0 40 JIAB Cc1nc(-c2ccc(OCC(=O)N3CC[C@H](O)[C@@H](Oc4ccccc4F)CC3)cc2)cs1 257275084 NNVPWLXGXNPQPE-GMAHTHKFSA-N 456.539 4.067 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)CO[C@@H](Cc1cccc(F)c1)C2 257299946 RSGYJFMWOXMHSW-NRFANRHFSA-N 465.525 4.350 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc4ccccc34)Oc3ccccc32)cc1 260826453 ASHHWHNQXSHPTN-AREMUKBSSA-N 488.565 4.121 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 408550760 DUVDESDHOBIECV-JTQLQIEISA-N 451.759 4.269 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1 408649269 KYNMPWJAORQXGI-CALCHBBNSA-N 457.313 4.185 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408653242 DQXSJQMJXFJLLG-IYBDPMFKSA-N 473.312 4.245 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 408655179 LHJRTZHFCZYUOQ-UKRRQHHQSA-N 468.859 4.450 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657704 IXERABSMNRMJPD-PTUXOGIPSA-N 474.557 4.196 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 408923816 GWENDTATKSKHRW-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccccc1 409025121 QVFHLAQWEKQLRF-UHFFFAOYSA-N 477.586 4.065 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)c1 409158851 YCPPJZXJNSDMKU-UHFFFAOYSA-N 499.612 4.120 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1c(Cl)cccc1Cl 409187697 ASYDQHXUBKMDSN-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CCOc1ccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1I 409249682 NWFCMCAADKTYGY-GZTJUZNOSA-N 462.287 4.091 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409303499 HFDOFTYOGRRJFQ-BGYRXZFFSA-N 484.291 4.318 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1Cl 409390832 LTNNYQYQYUOHBG-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCCC2 409408172 JBAYEMNGLYXEMR-CYBMUJFWSA-N 485.027 4.250 0 40 JIAB Cc1c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c(=O)n(-c2ccccc2)n1C 409412085 QXMAAIYWKVOEIL-AREMUKBSSA-N 488.569 4.104 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(C)n3)CCO2)C1=O 643555730 DLUMQKHGBBJSTN-MUUNZHRXSA-N 479.621 4.035 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC[C@@H](CO)C3)ccc21 643574317 PFQHHKIKTHWVJW-RUZDIDTESA-N 492.664 4.245 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913552 PVZAFKWFAGZMEA-UHFFFAOYSA-N 494.573 4.371 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCC3)cc21 1342277 DYSHVMVMPBPAGN-UHFFFAOYSA-N 469.969 4.464 0 40 JIAB Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1ccccc1)c1nnnn12 1376973 QMZPHCJRECSXLD-UHFFFAOYSA-N 451.486 4.157 0 40 JIAB aggregator O=S(=O)(O)c1ccc2c(c1)[C@@H](C(Cl)(Cl)Cl)O[C@@H](C(Cl)(Cl)Cl)O2 1733743 AUXCYPIZBNUNMY-YUMQZZPRSA-N 450.938 4.450 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cc1 2397385 CDFDBVOVMAMVEC-UHFFFAOYSA-N 471.892 4.461 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCO3)c1 2619418 SYTUXJZWJGQJSE-UHFFFAOYSA-N 462.886 4.285 0 40 JIAB CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12 2687297 SMIDTWIYGHBMEP-QKLQHJQFSA-N 465.344 4.312 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 2728621 PVJGMLQIOTVQPD-HXUWFJFHSA-N 453.495 4.262 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)cc1OC 3221143 VIZVQLDNJXZGPS-UHFFFAOYSA-N 477.542 4.091 0 40 JIAB COc1ccc(/C=C2\N=C(S[C@H]3CCOC3=O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 3365609 OMSZMCWBFFMQCB-FSEPTYSPSA-N 460.458 4.089 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)no1 4092550 QHHXXBNPNOTAJD-VWLOTQADSA-N 493.539 4.069 0 40 JIAB COC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccc(Br)cc1 6245333 UMYHQFHKQLTJKS-ZYKOEDHHSA-N 488.378 4.324 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)c1 8922336 RIVCQBYCTCBBLD-UHFFFAOYSA-N 477.469 4.236 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cc(Cl)ccc3Cl)n2C)c1 9059121 YUOGHZRWIBHMOQ-UHFFFAOYSA-N 480.377 4.251 0 40 JIAB COc1ccc(-c2noc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)n2)c(OC)c1 9209191 WAZOZWQQTRTGMX-UHFFFAOYSA-N 490.607 4.006 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 9236779 PBTMFYXNONDHFH-DLBZAZTESA-N 494.802 4.409 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)Cc3ccc(F)cc3)scc12 9381445 AVZCNMMJLLPGMQ-UHFFFAOYSA-N 465.506 4.253 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2)NC(=O)NCc1ccco1 9390412 SDHFCIVXDPONIU-VKAVYKQESA-N 485.496 4.481 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3)c3ccccc3C2=O)c1 9493924 VQBPSAMFUOZDGZ-MOHJPFBDSA-N 475.570 4.357 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)CCC(=O)c2ccc(Cl)s2)cc1 9501537 GNYKOZXLHRLKDK-AWEZNQCLSA-N 457.017 4.272 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cccc(C)c1C)n2CC 9508300 ANGZBJYODLBBNT-UHFFFAOYSA-N 474.652 4.434 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)cc1 9517138 XYGMBXMZKSUMKO-HXUWFJFHSA-N 455.561 4.120 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnnn1C1CCCC1)CC2 9593552 PSVYIFIAYKWGJB-DEOSSOPVSA-N 479.606 4.072 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(N4Cc5ccccc5C[C@H]4C(N)=O)c23)cc1OC 9609681 WOMQRZLZJNPDFY-IBGZPJMESA-N 460.559 4.101 0 40 JIAB O=c1cc(CSc2nnc(-c3cccs3)n2C2CC2)nc2ccc(Br)cn12 9712315 VJIOYTQBOWQATR-UHFFFAOYSA-N 460.382 4.404 0 40 JIAB CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 9720588 SQUQJPLKQNJZJF-UHFFFAOYSA-N 454.523 4.166 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10220153 IQAYQVBDHRJFTR-UHFFFAOYSA-N 494.979 4.421 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@H]1c1cccc(OC)c1OC(C)C 10355717 IPKYNSADSIUQND-NRFANRHFSA-N 456.564 4.374 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 11169410 DEDSFRHACREWQC-MRXNPFEDSA-N 450.988 4.404 0 40 JIAB COc1cccc2s/c(=N/C(=S)NC(=O)c3ccc(C(=O)c4ccccc4)cc3)n(C)c12 11853061 XBNRYFJNPDKZFR-SHHOIMCASA-N 461.568 4.095 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)no2)cc1 11915612 WQEHOMFZAFFPDS-MRXNPFEDSA-N 455.536 4.166 0 40 JIAB CCOC(=O)c1sc(NC(=O)Cc2ccc(S(=O)(=O)C(C)C)cc2)nc1-c1ccccc1 12070131 LBJVWOLEQASGAR-UHFFFAOYSA-N 472.588 4.350 0 40 JIAB COc1cc(-c2nc(C)c(C(=O)N3CCO[C@H](c4ccccc4)C3)s2)cc(OC)c1OC 12391174 LYCBLLDAVYMHRA-FQEVSTJZSA-N 454.548 4.358 0 40 JIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCS[C@H]1c1ccccc1F 12651970 PXIOCVRAOSZMNN-NRFANRHFSA-N 453.505 4.241 0 40 JIAB CN(C(=O)CSc1nnc(NC[C@H]2CCCO2)s1)[C@]1(c2ccccc2Cl)CCCCC1=O 12792849 REQAOWQXJZNCJQ-QRQCRPRQSA-N 495.070 4.372 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)c1 12798049 OKNFCSAWWACITM-RUZDIDTESA-N 479.602 4.116 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12862501 FVACDFQDXNWFOR-UHFFFAOYSA-N 488.660 4.025 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12925712 LVNKZWMBHMXJKB-UHFFFAOYSA-N 479.602 4.395 0 40 JIAB CCc1ccc(-c2noc(COC(=O)C3CCN(C(=O)c4ccc(F)cc4F)CC3)n2)cc1 12996155 IBNWGUYRPCPXIY-UHFFFAOYSA-N 455.461 4.173 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12 13085782 BPPDONYENCNCQB-IRXDYDNUSA-N 494.596 4.343 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 13147788 XBRILWVGJDIYCO-UHFFFAOYSA-N 466.588 4.412 0 40 JIAB O=C(N[C@@H](C(=O)N1CCC2(CC1)OCCO2)c1ccccc1)C(c1ccccc1)c1ccccc1 13734093 KLCCFDQRGMUOFS-AREMUKBSSA-N 470.569 4.042 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1 14021188 UVWPBQFSEMKAQE-IBGZPJMESA-N 463.969 4.312 0 40 JIAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3ccc(O)c(OC)c3)sc2c1 15084880 UGEPBGMCRWDZQA-HXUWFJFHSA-N 468.560 4.288 0 40 JIAB CCOC(=O)c1ccc(NC(=S)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1 15276637 KHRBQYQMYRUDQC-UHFFFAOYSA-N 463.397 4.306 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1 15388685 IFPCKCZHEYVNTB-UHFFFAOYSA-N 471.966 4.160 0 40 JIAB CCOc1ccc(-c2cc3c(N4CCC(C(=O)NCc5ccc(OC)cc5)CC4)nccn3n2)cc1 15780500 ZMIHSBNRZBQQTM-UHFFFAOYSA-N 485.588 4.336 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nnc(Nc2cccc(Br)c2)s1 16543346 RNDKDOVAMXVDRN-UHFFFAOYSA-N 495.424 4.340 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3ccc(C(C)C)cc3)c2=O)=N1 16699858 JVLGGVZVCGIWGH-VLOXRPPESA-N 466.628 4.372 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(CCCN1CCOCC1)C3=O 16742084 KTWJYUXOTQESJC-JOCHJYFZSA-N 497.389 4.131 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)c1 17245747 DRASXYIJCAMSIQ-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 18209877 XHLDEPUWGZRKSE-VABKMULXSA-N 464.905 4.101 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]2C1 18244866 DXSZBUJOEPTEGZ-WQTXXOFMSA-N 478.932 4.144 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004651 ITWYYUVDGCWREG-HSZRJFAPSA-N 482.602 4.157 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(SC)cc3)cc2)cc1 20020378 AAIDLPDWPSCYPH-KRWDZBQOSA-N 486.615 4.474 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1)S(C)(=O)=O 20038598 KJICBVVLJQNYNZ-UHFFFAOYSA-N 477.586 4.340 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccccc1OC 20096100 PRQRWOJBDLLPAC-UHFFFAOYSA-N 467.591 4.181 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3-n3ccnc3C)cc2)cc1 20105532 FTDHOOYQHIPNMS-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 20107757 MOQZIIAPIRBIAF-DEOSSOPVSA-N 472.994 4.329 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(CC)cc23)C1 20380849 NAPCIRVNLYYSJM-LJQANCHMSA-N 452.576 4.410 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20492898 OSDPTRBSPOVBMQ-GOSISDBHSA-N 465.413 4.062 0 40 JIAB CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)cc1 21282589 FICMMRNTWNZVSE-UHFFFAOYSA-N 455.514 4.052 0 40 JIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22518319 KYCWWKXJUPUWBY-IBGZPJMESA-N 466.987 4.319 0 40 JIAB O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccccc1I 22580057 IZOISBBBZGBVST-UHFFFAOYSA-N 468.250 4.344 0 40 JIAB Cc1ccc2nc(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc(=O)n2c1 22803635 PDDKATRYGNYDNX-UHFFFAOYSA-N 460.528 4.188 0 40 JIAB COc1cccc(-n2ccnc2SCC(=O)Nc2ccc(I)cc2)c1 23050761 SKOPHEGWOWWMAF-UHFFFAOYSA-N 465.316 4.216 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2cc(F)ccc2Br)cc1 23427488 BDMMEJJGDJEJHQ-ZDUSSCGKSA-N 457.365 4.110 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1OC 23692707 BPJBDQLEALNBFW-UHFFFAOYSA-N 474.510 4.295 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1 32675827 XIFJTOODIHWBMC-UHFFFAOYSA-N 474.538 4.342 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)N2CCOCC2)cc1 32747910 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0 40 JIAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 59875510 QPUJYKGXBUAVTJ-ZRVHZMHUSA-N 461.631 4.126 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)c1ccc(F)cc1 89598290 QEJDMCKYARGXCZ-QGZVFWFLSA-N 467.518 4.001 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c(C)c1 101164825 XXDSQHOQFSTYBI-NRFANRHFSA-N 451.596 4.290 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1 102026447 UCNBVVAYWYZUQQ-FTLBRRQFSA-N 480.636 4.484 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102162722 YHELEMSCMGDNEA-KCAOPCNBSA-N 484.552 4.309 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)c1 108032077 QJTZYPDTHUIUNT-INIZCTEOSA-N 474.966 4.406 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 169678329 CXWXJQNYQRSNIU-ZIWXQIAFSA-N 484.599 4.315 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCC 205804152 ZYABDXNJTQACQV-SFQUDFHCSA-N 452.960 4.186 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 222835070 XGKJYOIZFRTTLA-JOCHJYFZSA-N 491.426 4.477 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1Br 222858859 JSUKXOOMMPGRNQ-INIZCTEOSA-N 477.399 4.123 0 40 JIAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 224508149 XHJQRTQUAHCJIT-AREMUKBSSA-N 494.613 4.017 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 225275229 LJXJLAYKHHJSKB-UHFFFAOYSA-N 480.030 4.219 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225509921 BJEPNJOTDOBLBA-AREMUKBSSA-N 477.564 4.186 0 40 JIAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225741793 YOIZESOMWZAQJH-UHFFFAOYSA-N 468.556 4.007 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1 245240895 UYKQYNBHNDYMFD-MAODMQOUSA-N 450.560 4.362 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)sc2ncnc(O)c12 257219954 DIYVDDVMDLPMHT-OAHLLOKOSA-N 452.511 4.443 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257234934 GVQXKCJDESIANW-HSZRJFAPSA-N 456.525 4.477 0 40 JIAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccc(OC(F)F)cc2)C[C@@H]1Oc1ccc(F)cc1 257333455 YBQDALCPAHZMQT-XUZZJYLKSA-N 466.500 4.296 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccccc1)O2 260846236 JJKZEJRFWSXNEM-RUZDIDTESA-N 494.613 4.136 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 408533309 QFAWYLNKCVYUGR-OAQYLSRUSA-N 466.559 4.056 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)c(Cl)c1 408598099 ZTYKFIAAKCQTAQ-UHFFFAOYSA-N 483.373 4.415 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)cc1 408615363 PJONTLKZRMMLHR-OAQYLSRUSA-N 471.557 4.234 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408651121 MZJDUNOMBIBSAX-HQRMLTQVSA-N 452.938 4.310 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408666004 NBBWLGDKQBTADO-UHFFFAOYSA-N 460.914 4.196 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408671284 TZAUDGAQZWGYOQ-KTPJXYJSSA-N 492.959 4.309 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c3)CC2=O)cc1 408673496 WYNUHGPBHMYAGR-VEXUSMLFSA-N 472.541 4.053 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC 409075988 ZYXADZGRLQVJMQ-LICLKQGHSA-N 463.303 4.479 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1 409125680 JVNAEWHJGLLCBU-DEOSSOPVSA-N 499.611 4.287 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(Cl)cc1 409174959 WVBKEAXWQJTHCR-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCn4cc(Cl)cn4)cc3)CC2)cc1 585281179 XDLHPVKVTIQQSW-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCCOc4ccccc4C(=O)NC3)CC2)n(C)n1 643558023 HETZBYAFWMPRTH-UHFFFAOYSA-N 466.626 4.224 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccccc2Cn2ccnc2)Cc2ccc(F)cc21 643558648 SJPOGACOYYECAB-UHFFFAOYSA-N 491.611 4.180 0 40 JIAB Cc1c(CCC(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)cnn1C 643559224 RFJIJEDWICHXBF-SANMLTNESA-N 487.044 4.306 0 40 JIAB CC(C)c1nnc(CCC(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)o1 643561754 GUHNCRCUTCSSMM-UHFFFAOYSA-N 496.652 4.436 0 40 JIAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N[C@H](CO)c1ccccc1 643575525 JYFJNULGUXMCMP-HSZRJFAPSA-N 461.562 4.088 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643588046 AIPMLMHDOKTIAC-GOTSBHOMSA-N 469.670 4.170 0 40 JIAB Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)NC3CC3)[C@@H](C=CCOc3ccccc3C1)C2 958317687 DJDXAJPUWHTLEC-ZCYQVOJMSA-N 487.644 4.079 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3OC)cc2c1 879440 DOIAYGPFVPOREL-HXUWFJFHSA-N 467.591 4.313 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926701 UDRNUINYGMCPES-UHFFFAOYSA-N 474.609 4.488 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 1222476 GCTPVUHXEJHAQJ-HSZRJFAPSA-N 468.619 4.386 0 40 JIAB O=S(=O)(Nc1cccc(-c2cn3cc(I)ccc3n2)c1)c1cccs1 1393546 QDILYNIUGURROW-UHFFFAOYSA-N 481.340 4.468 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C(F)(F)Cl)cc2)cc1)C(F)(F)Cl 1697997 LSFLPMIVWJISCB-UHFFFAOYSA-N 473.231 4.060 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2OC)cc1 2405881 YAICLKZJEOEQKH-UHFFFAOYSA-N 450.520 4.060 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccccc3Cc3ccccc3)sc2c1 2620424 BPEDEQKQSDGJAR-UHFFFAOYSA-N 452.557 4.308 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(SC)cc1 2681234 LAPMWFOAXVPSLP-FNGUVFISSA-N 485.030 4.174 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(Br)ccc2I)cc1 6599922 BOPXIMNRGQGIGW-UHFFFAOYSA-N 474.092 4.483 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COCc2ccc(Cl)cc2)CC1 8431503 MKDLEBQTQGVVMI-QHCPKHFHSA-N 493.003 4.379 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 8613848 VRHSEEMPUUHDPH-UHFFFAOYSA-N 462.915 4.105 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 8639029 HOUQNPPKCFSOAU-DEOSSOPVSA-N 456.491 4.341 0 40 JIAB Cc1sc2nc(CSc3nnc(N4CCCCC4)n3-c3ccccc3)[nH]c(=O)c2c1C 8710561 CMMIQQJKRAABNR-UHFFFAOYSA-N 452.609 4.465 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccc(Br)s3)o2)C1=O 8735500 GRNPWETXBGPSOA-IBGZPJMESA-N 461.341 4.004 0 40 JIAB COc1cc2c(c3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c13)CCC(C)(C)O2 8792527 UBIUQUJMQLXRTP-UHFFFAOYSA-N 490.600 4.495 0 40 JIAB biogenic NC(=O)c1c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)sc2c1CCC2 9168087 SIXPJOKIYORYDI-UHFFFAOYSA-N 452.483 4.029 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H]3CCC(=O)C3)n2-c2ccccc2)c1 9218476 CNQSOXIREOTTDS-HXUWFJFHSA-N 470.620 4.179 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CN(C)Cc2cccc(OC)c2)nc1C 9223067 HSYRMMYDIRGLJU-UHFFFAOYSA-N 467.591 4.302 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237851 OKLCCFPNBYBSAJ-RBUKOAKNSA-N 488.411 4.454 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302544 GWHIXYOMVJCQEK-ZDUSSCGKSA-N 479.031 4.325 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc(Cl)c(Cl)c1 9518636 WELBZTUCVNETGO-UHFFFAOYSA-N 473.288 4.315 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2Cc2ccccc2)cc1 9532999 RGXSVRVJXQPQER-DEOSSOPVSA-N 450.560 4.078 0 40 JIAB Cc1ccc(C(=O)N(CC(=O)Nc2ccccc2)Cc2ccco2)cc1S(=O)(=O)N1CCCCC1 9544745 PGFMYXJGFMBIBF-UHFFFAOYSA-N 495.601 4.044 0 40 JIAB COc1ccc(-c2nc3scc(CCNC(=O)c4cccc(Br)c4)n3n2)cc1OC 9568879 HCPUEFCIDBEOIF-UHFFFAOYSA-N 487.379 4.210 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc(Cl)c(Cl)c1 9660705 VJMPSKDNMFAXFW-UHFFFAOYSA-N 489.746 4.205 0 40 JIAB CCn1c(CN2CCC[C@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9670622 VGXRNOLMUKBHAT-FQEVSTJZSA-N 469.636 4.253 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NC3CC3)n2CC(C)C)cc1 9819562 XDUSLQVZZCUXNW-UHFFFAOYSA-N 479.606 4.233 0 40 JIAB CCOc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 9828528 YBQKNKHEIAPKBK-UHFFFAOYSA-N 451.957 4.177 0 40 JIAB Cc1ccc(CN2CCCN(c3cnn(-c4ccc(C(F)(F)F)cn4)c(=O)c3Cl)CC2)cc1 9869705 PLNWETBHHIFJCI-UHFFFAOYSA-N 477.918 4.320 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 9891829 MMRBVDACPVYJFO-BXTJHSDWSA-N 453.391 4.494 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccc(F)c2)cc1 9892326 XTLFOJBWNFYSOK-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 9955240 FBGPMKZZWFITPY-UHFFFAOYSA-N 455.363 4.235 0 40 JIAB COc1ccc(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1S(=O)(=O)NC(C)(C)C 10290085 YFAGVMCZXONNEI-OAQYLSRUSA-N 476.595 4.492 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nnc(CNC(=O)c4c(F)cccc4Cl)o3)sc2c1 11726723 GPSMRINXMWCMSF-UHFFFAOYSA-N 491.957 4.441 0 40 JIAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)N3CCC(C)CC3)n(C[C@H]3CCCO3)c(=O)c12 11771568 NIUSSFVNXUWKIJ-DLBZAZTESA-N 463.669 4.247 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1 12468169 VVRFPZGMAOIQBS-HZPDHXFCSA-N 482.894 4.177 0 40 JIAB O=C(C1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1)N1CCCCCC1 12599247 WLCMFVQGOTYHNE-UHFFFAOYSA-N 450.608 4.266 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](CC(C)C)C(=O)NC2CCCC2)cc1 12701833 HCBWNGHKAZENDC-JOCHJYFZSA-N 478.597 4.057 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cn1 12894740 PBCGPRJYCVHWAA-UHFFFAOYSA-N 473.602 4.355 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc([C@H](C)O)c4)c(C)c13)CCC(C)(C)O2 12900911 VVCLVLXUSFSNMO-HNNXBMFYSA-N 451.519 4.448 0 40 JIAB biogenic CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1 12925352 PWWXLVAHPNLBLO-OYLFLEFRSA-N 452.532 4.169 0 40 JIAB Cc1cc(C)n(CCCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1 12975086 YJJNPYHTAIDJED-UHFFFAOYSA-N 482.650 4.096 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 13027915 XVFIMKUMFUJHSI-UHFFFAOYSA-N 482.558 4.305 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)N(c2ccc(C)cc2)N1 13038481 MXTXZPQYXDEABC-RPWUZVMVSA-N 454.505 4.254 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CC[C@@H](C)C3 13499709 KNQBQEBAGGNZEE-LLVKDONJSA-N 467.576 4.232 0 40 JIAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500181 DGKIKIAKZDCIHA-UKILVPOCSA-N 494.640 4.378 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505154 ZTPGTLLIMABFAH-QFIPXVFZSA-N 483.016 4.321 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13506233 GYNAYEHODSHLTH-HSZRJFAPSA-N 455.624 4.215 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1)Nc1ccc2c(c1)OCCO2 13579194 XIEHTLUHHJFGCZ-UHFFFAOYSA-N 480.904 4.088 0 40 JIAB COc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1O 13915760 DTYLLGHDKLUTBW-OWXSRONMSA-N 466.562 4.033 0 40 JIAB COc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1 14224387 CMCKRMLICQUJOA-UHFFFAOYSA-N 450.358 4.120 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2 14271589 XKXMPXLZCGNAEU-AWEZNQCLSA-N 459.637 4.198 0 40 JIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1 14271818 YZRGTKUYRFNRKA-UHFFFAOYSA-N 461.031 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)c2)cc1F 14404794 PDKUXYSFDLFQAN-HSZRJFAPSA-N 496.539 4.327 0 40 JIAB CC(C)c1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1 16845523 OOTZYAIZPISSLV-UHFFFAOYSA-N 483.659 4.312 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1 20009555 GLEVPUWFONPHOS-NRFANRHFSA-N 472.994 4.494 0 40 JIAB O=C1C(Cl)=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccccc1 20010761 MNPXIRHPSRNJFL-UHFFFAOYSA-N 471.988 4.413 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)c(C)c1 20012788 VMYSOWFAODCTAF-UHFFFAOYSA-N 454.567 4.258 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Cl)cc1 20018730 WIFZVZADKFOZSV-INIZCTEOSA-N 450.988 4.207 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c(OC)c1 20234033 UXKCSJICQJOWKT-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)Nc1nccs1 20289129 GVYUUFYUQITBDW-UHFFFAOYSA-N 498.659 4.142 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 20452518 WLJZXONBPXBKLN-LJQANCHMSA-N 483.428 4.127 0 40 JIAB CC(=O)c1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 21117832 BOKXPWQISIOXPD-UHFFFAOYSA-N 479.583 4.326 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C)C3)cc1Cl 22708076 UWQPYMZPXUTJOL-MRVPVSSYSA-N 472.419 4.414 0 40 JIAB CCOC(=O)c1c(C)oc2nc(CSc3nnc([C@H](C)Oc4ccccc4F)o3)nc(N)c12 23222824 NLJOEMPMCATGLA-NSHDSACASA-N 473.486 4.245 0 40 JIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 23535464 CRRZVODEYKROAC-UHFFFAOYSA-N 484.531 4.285 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCCn1c(C)csc1=O)CC2 24446218 BSMFDULOJSEHRP-JOCHJYFZSA-N 458.605 4.251 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)no1 26369010 IQOGYKIVPQORAY-MRXNPFEDSA-N 486.619 4.343 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 28208759 HWUXAEUBYSKYLI-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 33458479 URZVGHNYUDDKQJ-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB O[C@@H](COCCOC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 41689864 GPVXGQBASZHJIU-RHCLBKJASA-N 482.587 4.190 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 46769024 WAQZIBYDEZTLMU-HKUYNNGSSA-N 495.041 4.416 0 40 JIAB CN(C[C@H]1CCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C1)C(=O)OC(C)(C)C 48326271 XCHSCNOAELNARO-VWNXMTODSA-N 479.621 4.133 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccccc4Br)nc23)c(C)c1 49009050 RNQWFQFSSJHOMD-UHFFFAOYSA-N 484.379 4.060 0 40 JIAB O=C(Nc1cccc(N2CCN(CC3CC3)CC2)c1)C1CCN(C(=O)CCc2ccccc2)CC1 58166189 JLNOFNPUONACGW-UHFFFAOYSA-N 474.649 4.029 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64986009 MSJHTMURPXTFDA-XMMPIXPASA-N 450.560 4.461 0 40 JIAB CN(C(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)c1cccc(Cl)c1 67219448 LWFOCHLHAFVDEX-UHFFFAOYSA-N 495.326 4.183 0 40 JIAB Cc1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O 67289244 LVCNXDAETKIVJY-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1F 67689460 XJGCRRWVEIMSSZ-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@H]1c1ccc(OC)cc1 68710720 UCALTGYVCZYRGD-YIXXDRMTSA-N 499.602 4.444 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1 100555664 HFBTWOZGFDJWSP-SNHGZMDHSA-N 482.330 4.024 0 40 JIAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 102306942 PKVQTBLWBOLMNX-ZCNNSNEGSA-N 463.965 4.245 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 113936653 XSUVJIFNEQBLHL-UHFFFAOYSA-N 472.538 4.457 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223079698 BMPOVKVTLXGQDK-VXKWHMMOSA-N 451.548 4.137 0 40 JIAB COc1cccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 224401010 ONSMXBLNAJFAGZ-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COc1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 224539772 CKMXQTWMFBAIJF-UHFFFAOYSA-N 452.576 4.028 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224656912 LZCYMMQMYSERFE-KRWDZBQOSA-N 461.400 4.334 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NC(c1ccccc1)c1ccccc1 224875116 UMLFBIUSBSEARM-HSZRJFAPSA-N 452.576 4.146 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225446770 SNBISKIAXGJNJU-FGZHOGPDSA-N 469.636 4.321 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@H](C)C(=O)NC(C)C)c1 225661045 VDOYAXOTPVOZEX-OAHLLOKOSA-N 497.817 4.432 0 40 JIAB O=C(CCc1nc(-c2ccc(I)cc2)no1)Nc1ccc(F)cc1F 225838643 AZAIAMBTKHRFGL-UHFFFAOYSA-N 455.202 4.191 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226027605 DYZBCIOBDGPESZ-UHFFFAOYSA-N 498.576 4.069 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl 226035800 CFLWKSVNWSDMJR-NSHDSACASA-N 492.222 4.354 0 40 JIAB O=C(NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1)c1ccnnc1 257225311 FFRZWGSXBXJHIK-VETGFMSWSA-N 457.574 4.226 0 40 JIAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)n1 257274723 NMJGDAMVGCHSLC-XMMPIXPASA-N 457.018 4.133 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c2ccccc2O1 260838955 FVJJRPZOICDZIE-UWJYYQICSA-N 460.596 4.049 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 408614162 ZFSZOTUWUKJBPH-FQEVSTJZSA-N 454.567 4.154 0 40 JIAB Cc1cccc(N2CCN(C(=O)CN(c3cccc(C)c3C)S(=O)(=O)c3ccccc3)CC2)c1C 408620645 PZIXVEVCSYXEHT-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)cc3C)C(=O)[C@@H]2C1 408654737 GMXHGCDCLVNZSO-AJSBUHFISA-N 472.541 4.108 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408664194 OAECZXLAXCWPMG-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 408703946 WQWHJQRTAHBMLY-UHFFFAOYSA-N 456.545 4.215 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc(I)c1OC 409220989 IVYUWIRTQJXRNM-LICLKQGHSA-N 492.313 4.100 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O 409351390 SRKDPMXUMFTURI-CXUHLZMHSA-N 465.300 4.272 0 40 JIAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409360052 OMRWQXKRNZQLOR-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB CC[C@@H](C)n1ncc2c(C(=O)Nc3nc4ccc(S(=O)(=O)N5CCCC5)cc4s3)cc(C)nc21 508942289 PMPIYEDEYYPJSA-OAHLLOKOSA-N 498.634 4.357 0 40 JIAB COc1ccc(CCNC(=O)C[C@@H](c2cc3c(cc2O)OCO3)c2coc3ccccc3c2=O)cc1 524730097 VWOPTGJFDANEDB-FQEVSTJZSA-N 487.508 4.117 0 40 JIAB biogenic O=C(c1ccc2ccccc2n1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643578818 HUWAMRPXJLRFKX-UHFFFAOYSA-N 487.600 4.155 0 40 JIAB CO[C@@H](Cn1c([C@@H](C)Oc2ccccc2F)nnc1N1CCC2(CCN(C)C2=O)CC1)C(C)(C)C 1517818158 WKRUZEQZYNUWAF-NQIIRXRSSA-N 487.620 4.067 0 40 JIAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)c1cc(N2C[C@H](C)O[C@@H](C)C2)ccn1 1631620955 VPAIQOMHZSRQST-UFYCRDLUSA-N 450.583 4.271 0 40 JIAB NC(=O)c1nn(-c2ccccc2)nc1NC(=O)COc1ccc(Cl)cc1C1CCCCC1 719866 AABIJLCRDCMIAU-UHFFFAOYSA-N 453.930 4.085 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3cccc(Cl)c3)n2CC)cc1 908227 UGXLVIDZJSVCLF-UHFFFAOYSA-N 473.986 4.471 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c1 924468 DSKGNMKWENMFBZ-UHFFFAOYSA-N 477.521 4.376 0 40 JIAB CC(C)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 933194 QBVVETLFUBQNAL-UHFFFAOYSA-N 486.659 4.451 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 951590 LRHRSZDEJUTPFD-VLIAUNLRSA-N 468.575 4.309 0 40 JIAB Cc1ccc(C(=O)NC[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1Br 2134868 ZUIZHFNKPDVMHY-ZDUSSCGKSA-N 468.189 4.377 0 40 JIAB CCOC(=O)c1c(N)n(CCCOC(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc12 2314134 YRXFCEMXLJZBDL-UHFFFAOYSA-N 452.898 4.244 0 40 JIAB Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc5c(c4)OCCO5)n(Cc4ccccc4)c3nc12 2442143 FCCSEEASSQSHRL-UHFFFAOYSA-N 466.497 4.029 0 40 JIAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1COc1cccc(C(F)(F)F)c1 2718183 FXDSWGKULBJHJL-IBGZPJMESA-N 484.540 4.222 0 40 JIAB COc1ccc(OC)c(C(=O)COC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2Cl)c1 3343893 QKYRJNXDZUYUAM-HSZRJFAPSA-N 493.943 4.350 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 6193192 PIERGBBMENFNKG-UHFFFAOYSA-N 496.677 4.154 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 6301122 GBQPIHOWZHZGRN-RCZVLFRGSA-N 490.652 4.446 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc12 6322185 GNAFNXBJOILDMW-FYSMJZIKSA-N 460.557 4.140 0 40 JIAB Cc1cccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)c(N4CCOCC4)cc32)c1 8596279 PQPRWMKQHHAQTN-UHFFFAOYSA-N 492.572 4.167 0 40 JIAB O=C(Nc1ccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1cccc(F)c1 8607533 SLEVCCASMBGVOB-UHFFFAOYSA-N 477.517 4.383 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)o2)c1 8862026 UBJKHAKKRYLFLJ-UHFFFAOYSA-N 486.600 4.354 0 40 JIAB Cc1cc(C)n(CCC(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)n1 8945833 FKGREFGXBVKNHY-WJDWOHSUSA-N 467.378 4.050 0 40 JIAB COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)n2)cc1OC 9095292 PHZPSNKNVRAHGS-UHFFFAOYSA-N 479.558 4.475 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 9203421 VLVKOHWKKNKDNJ-UHFFFAOYSA-N 464.587 4.322 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc3ccccn23)cc1OC 9222786 CCJMKFNFLVSBCD-KRWDZBQOSA-N 479.587 4.278 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccccc3C)scc12 9381476 OSUDPIQWRJTSGI-UHFFFAOYSA-N 451.479 4.324 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2c3c(sc2n1)CCC3 9390465 QCDBCOGBXOREHH-UHFFFAOYSA-N 497.067 4.123 0 40 JIAB COc1ccc(C2=NN(C(=O)CN(C)Cc3cnn(-c4ccccc4)c3)[C@H](c3ccco3)C2)cc1 9586008 NPEXDEFYGRWPTA-VWLOTQADSA-N 469.545 4.284 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)cc1 9593355 NEQHWXHMNRCMJK-SANMLTNESA-N 477.630 4.387 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccncc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1 9602005 WXWHQYSJRGMITO-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)cs1 9620679 HRGLGKSEFKBHAO-UHFFFAOYSA-N 453.545 4.442 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 9632722 XTNBMVJQMYOFIK-PKNBQFBNSA-N 479.396 4.284 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nncn1-c1ccccc1F 9726271 ZYCXHWPIYSJHEI-UHFFFAOYSA-N 458.544 4.049 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 9805584 DBEIWZMVKIOBEY-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB COc1ccccc1N1CCN(C(=O)CC2(CC(=O)NCc3cccs3)CCCC2)CC1 9846835 XLILQLWDGOEECB-UHFFFAOYSA-N 455.624 4.062 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3cc(F)ccc32)cc1 9857003 ICXKBYKRMUKUOL-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C 9873224 NGCKKPGEXDNGPN-UHFFFAOYSA-N 493.614 4.437 0 40 JIAB COCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccc4ccccc4c3)nnc12 10266324 NJSLLEBQZZJYNZ-KRWDZBQOSA-N 487.585 4.353 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1NS(C)(=O)=O 10331282 SWVPJIAVJPNRCJ-QGZVFWFLSA-N 451.548 4.110 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)n2)cc1 10413454 FGEQPRXDPCYFGG-UHFFFAOYSA-N 470.860 4.241 0 40 JIAB O=C(NCCCN1CCCC1)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 10450099 XEJTXNGNHDEJLR-UHFFFAOYSA-N 477.630 4.298 0 40 JIAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c(=O)n2CC(C)C 10880139 HSTMORWWJYNRAZ-UHFFFAOYSA-N 499.921 4.127 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)cc1OC 11025659 HLDFUDIYCQVCMD-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB CCc1ccc(CN(C)C(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)cc1 11230785 BFFSEHKRFHNEIY-UHFFFAOYSA-N 485.675 4.296 0 40 JIAB COc1ccccc1Nc1nc(N)nc(CSc2nnc([C@@H](C)Oc3ccc(F)cc3)o2)n1 12521663 MOIQXUGDLYYJIZ-GFCCVEGCSA-N 469.502 4.160 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCC(=O)c1cccs1 12739323 ARHLSNGSXCRPIK-UHFFFAOYSA-N 464.609 4.313 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2)cc1 12768949 VRWWXKZVKDXQLE-DEOSSOPVSA-N 485.581 4.058 0 40 JIAB CN1C(=O)[C@@H](C(c2ccc(Cl)cc2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12771059 ADDSBISWEJIARR-GOTSBHOMSA-N 472.928 4.375 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2cc(C)nc3c2cnn3Cc2cccs2)N2CCCC2)c1 12773427 QEAFKRYNLVTQQH-XMMPIXPASA-N 475.618 4.425 0 40 JIAB Cc1nc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c2c(C)c(C)sc2n1 12786986 UGZKLHBIEJGVGK-INIZCTEOSA-N 463.650 4.370 0 40 JIAB CN(C)[C@@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccccc1Cl 12790960 FNHJZIGHDMUPSR-SFTDATJTSA-N 456.011 4.162 0 40 JIAB Cc1cc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3c(C)noc3n2)c(C)s1 12820713 JRTDEIURDXLQKM-UHFFFAOYSA-N 470.576 4.379 0 40 JIAB Cc1nc(COc2cccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)cc(C)c3C)c2)cs1 12995237 KYHQYWNXSJEJLW-UHFFFAOYSA-N 459.593 4.150 0 40 JIAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 13097122 ILGDURWAXPXQRA-UHFFFAOYSA-N 488.949 4.370 0 40 JIAB O=C(CSC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 13137275 BCGVPWSHOKYYAZ-UHFFFAOYSA-N 466.628 4.042 0 40 JIAB CC[C@H](C)n1c(SCC(=O)N2CCCC[C@@H]2C(=O)O)nc2sc3c(c2c1=O)CCCCC3 13254544 KVRAFTMUFGNIMN-GOEBONIOSA-N 477.652 4.256 0 40 JIAB COc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13498765 ZUDSJNFSLNMDAZ-XMMPIXPASA-N 476.581 4.306 0 40 JIAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499520 HNYDRVKUEQGIGY-SANMLTNESA-N 488.636 4.100 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506060 QGXDASAWQQIIMM-QFIPXVFZSA-N 469.538 4.043 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13506108 YOHJDRDWRVRDLF-QHCPKHFHSA-N 497.642 4.381 0 40 JIAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 13507069 UHJBOKXQGKZZLA-VWLOTQADSA-N 493.629 4.462 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5cccc(F)c5)CC4)[nH]c(=O)c23)C1 13513500 SSOKNHJLGIOWCW-QGZVFWFLSA-N 482.625 4.233 0 40 JIAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CCc5ccccc5)nnc4c23)CO1 13720235 OYZMBPLKWFZMIN-UHFFFAOYSA-N 461.591 4.095 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 13769491 MWDLGJBNJYDCEK-QFIPXVFZSA-N 469.557 4.139 0 40 JIAB COc1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)cc1Cl 15474898 CKZHJQMBTGMJQZ-UHFFFAOYSA-N 482.986 4.183 0 40 JIAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2sc(-c3ccc(F)cc3)nc2C)CC1 15566005 PLCNANJUYDONHM-FQEVSTJZSA-N 471.529 4.069 0 40 JIAB Cc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1Cl 15706346 SPVOSOQUVQJGQT-UHFFFAOYSA-N 471.966 4.208 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 16479223 WNHOOGJLSFLMAK-UHFFFAOYSA-N 473.392 4.321 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2N=CC(C)=C([N+](=O)[O-])[C@H]2C)sc2c1CC[C@H](C(C)(C)C)C2 17652396 IWAMGKMCZYPKKG-CABCVRRESA-N 476.599 4.255 0 40 JIAB O=C(CSc1nc2n[nH]cc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(Br)cc1 18066799 PRWXEYGDKMBACY-UHFFFAOYSA-N 490.770 4.256 0 40 JIAB COc1ccc(-c2nnc(CSc3nnc(COc4ccccc4OC)o3)o2)cc1OC 19928528 FIWNRSIQJGWPOZ-UHFFFAOYSA-N 456.480 4.017 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1Cl 20006108 SUXRKYMYIMATFC-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20010746 QSNYSGAYMUBRAB-IBGZPJMESA-N 487.021 4.459 0 40 JIAB COc1cccc(N(CC(=O)Nc2cc(F)ccc2F)S(=O)(=O)c2cc(C)ccc2OC)c1 20015068 IKGYTATXPDNION-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1)c1ccccc1 20110326 GORAMRIGHSJYRF-JOCHJYFZSA-N 452.576 4.466 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 20462310 IGFDDNPKIZMSAI-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccccc2)cc1 20490255 HZXLVLQKYKOVKQ-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1 20528864 FSONQDLCQSEFCB-UHFFFAOYSA-N 457.958 4.058 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1c(F)c(F)c(F)c(F)c1F 20611511 NXTZMQSULMXXBZ-UHFFFAOYSA-N 451.189 4.234 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)c(OC)c1 20802691 PPSSISSXIIWOMZ-PKTZIBPZSA-N 495.576 4.224 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)cc1OCC 21782775 KHSQZWLJMIANIJ-XMMPIXPASA-N 451.523 4.080 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1C 21797517 CSABDXCAHKVMKG-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(=O)CC)c(O)n2)cc1 21882741 XYHLGNPZRLBQSM-UHFFFAOYSA-N 467.551 4.031 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2)cc1 22346666 DKNSHXONHTZHQI-RUZDIDTESA-N 464.587 4.474 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)Cn1ccc(C(F)(F)F)n1)CC2 24445450 IPVUKMIRBSHOKR-HXUWFJFHSA-N 451.470 4.155 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 25664368 NYACXRXCBQOYOV-UHFFFAOYSA-N 490.050 4.185 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCCC1 26114668 MQMDDQUOEUWKKS-UHFFFAOYSA-N 471.069 4.369 0 40 JIAB C[C@@H](OC(=O)c1cccc(OC[C@H]2CCCO2)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 26443917 WBWZUSBVJJOURI-NTKDMRAZSA-N 452.551 4.419 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 26844112 SNDXWAIZKWZVMR-IBGZPJMESA-N 492.707 4.365 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2cccc(F)c2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 27662704 WWBJNYNTBPCWTC-UHFFFAOYSA-N 480.521 4.071 0 40 JIAB COc1ccc(OCC(=O)Nc2nc(C)c(-c3nc(-c4ccc(OC)cc4)no3)s2)cc1 31816648 VMTOAIBIZNOMFB-UHFFFAOYSA-N 452.492 4.203 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1 32127805 CCXLYFHZGBSRBZ-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(OC)c(OC)c3)N3CCCCC3)no2)cc1 32623091 WMTMTMBHWGBEPX-QFIPXVFZSA-N 465.550 4.324 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc2)cc1 35177330 KTFGVQCGYYEXBQ-UHFFFAOYSA-N 468.531 4.106 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)nc1O 35378056 ZQEPWUXXNFKDRU-UHFFFAOYSA-N 457.943 4.285 0 40 JIAB CC(C)(C)OC(=O)NC[C@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C 36488443 XKRUSPJJCNJSEP-XMMPIXPASA-N 476.643 4.419 0 40 JIAB O=c1c2nc(N3CCOCC3)sc2c(-c2ccco2)nn1Cc1ccc(Cl)cc1Cl 36685871 UNZYILCKALPBOA-UHFFFAOYSA-N 463.346 4.305 0 40 JIAB Cc1cccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCCO4)n2)c1 38651859 SPLXJRGXZSSESS-UHFFFAOYSA-N 469.544 4.370 0 40 JIAB COc1cc(NC(=O)Cc2csc(NC(=O)/C=C/c3ccccc3)n2)cc(OC)c1OC 38739507 LKEJYHLUQHSGJE-MDZDMXLPSA-N 453.520 4.002 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 38772662 DPBFIVAGWNAWTP-LJQANCHMSA-N 498.601 4.175 0 40 JIAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 39742470 BELISADBXDLFKY-UHFFFAOYSA-N 469.651 4.410 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491532 GXWKZOJFCKRTPQ-INIZCTEOSA-N 467.978 4.005 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(CC)cc4)c3N)c(C)o2)cc1OC 57519685 DGAYLEMZEIDTIY-UHFFFAOYSA-N 476.537 4.094 0 40 JIAB FC(F)(F)c1cccc(N2CCN(Cn3nc(-c4ccc5c(c4)OCO5)oc3=S)CC2)c1 58448487 VBIHBOKSHCTEFE-UHFFFAOYSA-N 464.469 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C(C)C)C(C)C)Oc3ccc(Cl)cc32)cc1 64986156 WBHXULPSDVCBJZ-OAQYLSRUSA-N 465.015 4.402 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc1Cl 67318424 VEMXSMQYERCSSR-UHFFFAOYSA-N 487.903 4.414 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)c1ccc(Br)cc1 100743011 AZLPHLUVRBHQJG-OALUTQOASA-N 470.319 4.168 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1cccc(Br)c1 107901129 VZBLWXLNFDFRNK-UHFFFAOYSA-N 481.412 4.386 0 40 JIAB COc1ccc(N(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222545466 FMKXYXRHJIYERO-AWEZNQCLSA-N 457.379 4.066 0 40 JIAB CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222635047 SOLMFERTXSTASC-SFHVURJKSA-N 462.955 4.275 0 40 JIAB COc1cccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)c1 222881286 UOFCDOKNXJNJTG-SANMLTNESA-N 466.603 4.456 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1)c1ccc2c(c1)CCCC2 223063749 LUSPFYJOYMZEHV-QHCPKHFHSA-N 456.608 4.240 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 223158749 PUUOUFGWVSZAIN-JOCHJYFZSA-N 490.503 4.119 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 223972298 QXYUQZMCWWVSLW-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 223985401 GIZDTSGTLQPYPC-JOCHJYFZSA-N 454.567 4.080 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 224100382 KROVEMIYQRLNFQ-HNNXBMFYSA-N 492.947 4.325 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 224666439 SDCXAEHKBSUSIO-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225747721 CNGMGIHFQVNHHE-UHFFFAOYSA-N 495.626 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C(C)(C)C)ccc2O3)cc1C 225819039 VKTOUOCOSJHPQO-UHFFFAOYSA-N 457.592 4.490 0 40 JIAB COc1ccc(CN(C)C(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225985419 PXKPWUMOIWFART-UHFFFAOYSA-N 472.994 4.375 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012821 BWKUJBFNKTWVML-GOSISDBHSA-N 482.654 4.451 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(-n3nc4cc(C)c(N)c(Br)c4n3)cc2)cc1 226306317 NXMDZDQLZCGZBU-UHFFFAOYSA-N 472.368 4.183 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC(Cc2cccc3cccnc23)CC1 257244795 IMUKYFFUJDYBHF-UHFFFAOYSA-N 459.590 4.041 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)c1 260834498 MONFIMZJMUMEHR-LJQANCHMSA-N 480.586 4.223 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1 408555727 FTQBLXNSBMKCSO-CQSZACIVSA-N 457.379 4.432 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 408578715 LQUZPQYIDXOBSZ-HXUWFJFHSA-N 487.556 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2c(Cl)cccc2Cl)cc1Cl 408588926 DDKJVWKIJUFIEP-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)Cc1ccccc1 408625843 XFZPCCQQRAIXDQ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)C1CCCCC1 408636235 MIAOWKOZMPUPTI-UHFFFAOYSA-N 452.523 4.244 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1cccc(NC(C)=O)c1 408638233 PYSDMYHMEYPHRN-UHFFFAOYSA-N 487.969 4.094 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1ccccc1F 409127655 FEKNJXUZCMQRQW-REZTVBANSA-N 496.310 4.297 0 40 JIAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 409140371 DVURJQSHYPHKOX-HMAPJEAMSA-N 461.543 4.049 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)COc3cccc(OC)c3)CC2)C1=O 643554451 JDEVBBSAGAGCJL-UHFFFAOYSA-N 494.632 4.337 0 40 JIAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCn3ccnc3)Cc3ccccc31)N2Cc1ccccc1 643567757 UWJCFNJAQGNDTM-RRPNLBNLSA-N 485.632 4.092 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NC3CCN(C)CC3)ccc21 643574401 VFTXVLONHULROP-UHFFFAOYSA-N 491.680 4.225 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C3CCCC3)Cc3ccccc31)N2Cc1cccnc1 643578293 NXFDOQSSFJSBHQ-FTJBHMTQSA-N 460.622 4.390 0 40 JIAB COC(=O)[C@@H](NC(=O)c1[nH]c2ccc(Br)cc2c1Cl)c1cccc(OC)c1 1629426590 DHZNUPXSYZDBLW-INIZCTEOSA-N 451.704 4.237 0 40 JIAB CCCN1CCCCCOc2ccc(C(=O)NCCN3CCOCC3)cc2Cc2cccc(c2)C1 2037949483 IIJSZSQHKYKGAR-UHFFFAOYSA-N 479.665 4.114 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)c1 899867 HPBOJWAXECLSNI-HXUWFJFHSA-N 455.559 4.248 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCCC2)cc1 913496 PJZGPRZLCVSOBP-UHFFFAOYSA-N 468.575 4.147 0 40 JIAB Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccccc2Cl)ccc1-n1cnnn1 934131 KJZSGHAZNAXCBF-UHFFFAOYSA-N 471.945 4.154 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccc(C)cc3)C(=O)[C@H]12 1001706 SVBLGDXPYIOBGQ-UDXLVXBTSA-N 453.538 4.160 0 40 JIAB COC(=O)c1sccc1N1C(=O)C[C@@H](Sc2ncc(C(F)(F)F)cc2Cl)C1=O 1397397 ZXJYFVRCQIBRHV-SNVBAGLBSA-N 450.847 4.026 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1515701 RZJURTMRENYQNL-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@@H]1c1cccs1 1816406 PVQOHDPDWGOCAQ-HVQRGMKJSA-N 490.581 4.136 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C 2659210 UOMQWNYPBGMXEF-UHFFFAOYSA-N 463.603 4.173 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1cccs1 2967716 ZEAFEJVNNJVKCR-HXUWFJFHSA-N 478.574 4.486 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccc(Cl)cc1 3072677 BCGXYCOLMWSMBC-UHFFFAOYSA-N 461.008 4.444 0 40 JIAB COc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nc3ccccc3c2=O)cc1OC 3285840 KJFUYUYETRPXHM-QGZVFWFLSA-N 475.570 4.372 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccccc1OC(F)F 3338494 ZUHDKPFEVFKANI-UHFFFAOYSA-N 493.495 4.366 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 3453061 LZPQZDUAYZNIEN-UHFFFAOYSA-N 476.510 4.107 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccc(Cl)c1 4109760 RBHVHKLVQOXEJO-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB Cc1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)NCc4ccco4)[C@H](O)CC[C@H]3[C@]2(C)CO)cc1 4236710 VXPILAPLPHSXCC-WUIGYTNCSA-N 498.620 4.397 0 40 JIAB biogenic,in-vitro CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 5944762 HZZQEYYSSGNCHK-UHFFFAOYSA-N 459.527 4.401 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCCC2)c1 6079905 NBJQXORDZIOZPN-VWLOTQADSA-N 488.613 4.451 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)sc(C)c1C 6548000 CWAKXNJPHNFRHV-UHFFFAOYSA-N 489.619 4.019 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2cccc(Br)c2)N2NC(SCc3ccccc3Cl)=NC2=N1 8601121 CEZLFMTTYMPYAT-QGZVFWFLSA-N 490.814 4.382 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)c1ccc(-n2ccnc2)cc1 8719896 NUASZSOGMKUCSU-GOSISDBHSA-N 496.614 4.015 0 40 JIAB CCCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)ccc1c23 8879572 JZUYYQBWJRAXTB-UHFFFAOYSA-N 451.548 4.103 0 40 JIAB Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1 9160782 ZIKMJOIAONLUPI-UHFFFAOYSA-N 484.387 4.410 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 9377170 DOMGXUKDUIHRIB-UHFFFAOYSA-N 495.988 4.176 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCC[C@@H]1c1cccs1 9462915 JGQYZSHRMMGPGO-LJQANCHMSA-N 470.572 4.297 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@@H]4C)C3=O)cc2)cc1 9497616 FVEDGBWRRWSHHA-GKVSMKOHSA-N 451.523 4.317 0 40 JIAB O=C(CCN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2 9581964 NJGAQTYZPFPQQC-AREMUKBSSA-N 453.498 4.148 0 40 JIAB C[C@H](NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccc(Cl)c(Cl)c1 9691922 JUWQQADAMVTJBS-ZDUSSCGKSA-N 451.379 4.090 0 40 JIAB COc1cccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)c1 9750355 RYENVCFZMQPBCK-KRWDZBQOSA-N 465.531 4.061 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC 9972473 QIBGMBGZAWOBJY-JVVDOCDTSA-N 457.914 4.057 0 40 JIAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N[C@H](C(=O)O)c3ccccc3)ccc2c1=O 12296350 KIWWOFNBRPUNDZ-VWLOTQADSA-N 489.480 4.305 0 40 JIAB biogenic COc1ccc(/C=C2\N=C(c3ccc(OC)cc3)N(CCc3nc4ccccc4[nH]3)C2=O)cc1 12420250 SAEMHUFYGHSMJN-ULJHMMPZSA-N 452.514 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3N3CCCCC3)CC2)cc1 12512025 VSNSGKAPDWANPP-UHFFFAOYSA-N 499.677 4.135 0 40 JIAB O=C(NCc1ccc2c(c1)OCCO2)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 12552262 WLTKGNKFLWWQQS-UHFFFAOYSA-N 492.475 4.207 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nc2ccccc2o1 12600916 UVWKJBCPUNIVFA-UHFFFAOYSA-N 475.592 4.132 0 40 JIAB C[C@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)NC(c1ccccc1)c1ccccc1 12633579 YXFLGVXVIDFVNC-NZQKXSOJSA-N 457.574 4.302 0 40 JIAB CCOc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(OC)cc5)nsc34)CC2)cc1 12639692 IXSFXDAZEFTOAP-UHFFFAOYSA-N 475.574 4.123 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 12691871 SHSJCDATZONQCC-UHFFFAOYSA-N 454.530 4.185 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCC2)cc1 12729403 GNYXYYOQGJAQLA-SANMLTNESA-N 493.629 4.371 0 40 JIAB Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)c2c1=O 12770608 QAADRMUNNSEXPO-UHFFFAOYSA-N 490.654 4.099 0 40 JIAB CCOc1ccc(NC(=O)c2csc(-c3ccccc3)n2)cc1S(=O)(=O)N(CC)CC 12809104 JAXHZGLRTGCZSQ-UHFFFAOYSA-N 459.593 4.492 0 40 JIAB CC(C)[C@@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 12895735 XPOAQHUHPKZUKD-RUZDIDTESA-N 451.567 4.056 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC 12927058 FSWHTKSMYGSIEF-UHFFFAOYSA-N 488.519 4.406 0 40 JIAB COc1cc(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc(OC)c1OC 12975810 PDOSWYJOLKUNOZ-UHFFFAOYSA-N 475.563 4.215 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)sc2c1CC[C@H](C)C2 12986774 YYJFHQSDIDXBMF-NSHDSACASA-N 475.636 4.200 0 40 JIAB Cc1cc(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)n(-c2ccccc2)n1 13163557 KTNBYXDLZZQKDC-JXMROGBWSA-N 458.287 4.277 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13506408 HHDZOOGNODWALM-XMMPIXPASA-N 495.601 4.303 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 13578772 UYKQYNBHNDYMFD-NDXORKPFSA-N 450.560 4.362 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 13673763 LEOCSMSPQFZPPA-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB CCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cccs4)cc3C2=O)cc1 13856606 OFNGKUYRKCGKHF-UHFFFAOYSA-N 477.494 4.155 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 14252433 RUSYQXRVIXUDRR-QHCPKHFHSA-N 480.586 4.033 0 40 JIAB COc1ccc(-c2csc3ncn(C[C@@H](O)COc4cccc(Br)c4)c(=O)c23)cc1 14303779 GOFYERPTWMVCGS-MRXNPFEDSA-N 487.375 4.336 0 40 JIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 16044510 FVUSYNBKTYKKKL-UHFFFAOYSA-N 499.032 4.313 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1 16307114 RHAZMCUPQMBKPI-IBGZPJMESA-N 452.561 4.403 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(SC)cc2)cc1C 20009249 SQKVCGSRAKGXKF-NTKDMRAZSA-N 498.670 4.493 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccccc2)cc1 20015583 QSVASDHQDCVKMT-UHFFFAOYSA-N 460.502 4.193 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(SC)cc3)cc2)c1 20021033 ZSIOIDJXRGHRNT-QGZVFWFLSA-N 486.615 4.474 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)cc1 21016780 ISTMYVOUDAFTMW-UHFFFAOYSA-N 492.557 4.282 0 40 JIAB Cc1cc(OCC(=O)Nc2ccccc2C(F)(F)F)nc(N2CCN(c3ccccc3)CC2)n1 21360952 LORVGKXAANDELZ-UHFFFAOYSA-N 471.483 4.148 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)CCc2ccsc2)c(=O)[nH]c(=O)n1Cc1ccccc1 21893025 HSIOOVWZMRGPMA-UHFFFAOYSA-N 478.618 4.085 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(F)cc1 22537653 DCURJZQWISGSDS-LJQANCHMSA-N 454.567 4.157 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1Cl 22539635 QSETZDXOXQQNHN-KSFYIVLOSA-N 490.984 4.255 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCCN(Cc2ccc(Cl)cc2)CC1 22808934 OEFPZLMUNXBBNE-UHFFFAOYSA-N 489.019 4.301 0 40 JIAB Clc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22928524 QZMBPQLTJAIAMU-RUZDIDTESA-N 495.027 4.468 0 40 JIAB COc1cc(OC)cc([C@@H](NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c2nccn2C)c1 23885741 FCQUFYGAERSIAQ-XMMPIXPASA-N 483.528 4.468 0 40 JIAB COC(=O)CCCCCNC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 24987495 MPBDPTLFQNXBNJ-HNNXBMFYSA-N 473.620 4.123 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 27745828 IIHRWSLGVIVJSH-SFHVURJKSA-N 456.391 4.151 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)c(OC)c1OC 31808629 POPRKWLWRUXCIR-UHFFFAOYSA-N 487.556 4.479 0 40 JIAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)c1ccc2c(c1)CCCC2 32615627 OJMGMLALIPIYTE-UHFFFAOYSA-N 492.626 4.180 0 40 JIAB Cc1ccc(C)c(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c1 32640270 TVYACROWKBPNCF-OALUTQOASA-N 498.457 4.324 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCCOc3ccccc3)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640658 JMIJKPZEFRDRPK-ROUUACIJSA-N 457.404 4.147 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1 32882124 XTAHFAXLJACSBE-FQEVSTJZSA-N 455.967 4.136 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CSCc2cccs2)c1 32891168 FTHAPSMCUVDTEZ-UHFFFAOYSA-N 467.682 4.251 0 40 JIAB O=C(NCc1ccc(N2CCOCC2)nc1)c1ccccc1CSc1nc2ccccc2[nH]1 32893132 RPQZQKIWSPLTPO-UHFFFAOYSA-N 459.575 4.017 0 40 JIAB Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 33010818 QBGTUJAGZSREPA-UHFFFAOYSA-N 462.531 4.122 0 40 JIAB CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)CC1 33170759 RDHXQPACLJXBDZ-UHFFFAOYSA-N 481.597 4.389 0 40 JIAB COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273963 JWSSIEBWKKAQFN-UHFFFAOYSA-N 497.020 4.110 0 40 JIAB CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 33733891 MPWPDKHGQGMKLT-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 33937335 DOADQHMYMZNLAT-ILBGXUMGSA-N 494.640 4.407 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)c3ccc(F)cc3)cc(=O)n21 41089752 BTFOLZYHHVALSZ-UHFFFAOYSA-N 455.877 4.096 0 40 JIAB COc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1 44802758 DZGHCNLEBGMQNP-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 44850012 MWMJZBIOTXPFMX-CPJSRVTESA-N 466.603 4.454 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c(Cl)c1 57473101 MICVNPBVUKCGDE-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)NCCC1=CCCCC1 65534888 JUXYAIMRKMXLEP-UHFFFAOYSA-N 455.562 4.032 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1ccccc1C(F)(F)F 67318009 GRBRLMHHOHZHQT-UHFFFAOYSA-N 468.435 4.264 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)Cc2ccc3c(c2)CCCC3)C1 69946561 HDNOADRJUIYSIZ-LJQANCHMSA-N 456.384 4.143 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccc(Br)o2)[C@H](c2ccco2)C1 79112140 YITJGVLVLWZCPU-INIZCTEOSA-N 492.351 4.388 0 40 JIAB CC1=C(CC(=O)N2CCC(C(N)=O)CC2)c2cc(F)ccc2/C1=C/c1ccc([S@@](C)=O)cc1 101481619 KDDQUICQODOTCV-WPYWOZHJSA-N 466.578 4.005 0 40 JIAB COc1ccc(CN2C(=O)[C@H]3[C@@H](C(=O)c4cccs4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 103537029 BPVUKDFLTUMRHL-YCAMKHIRSA-N 470.550 4.151 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3Cl)C2=O)ccc1OCC(N)=O 106700031 SZERSOFVCSGEEU-LSCVHKIXSA-N 481.357 4.493 0 40 JIAB COC(=O)c1cn(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c2ccccc12 222654158 OVTKUINZPLXEIH-UHFFFAOYSA-N 478.551 4.090 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(OC)cc1 223131491 NVNCQNMHAYXMPI-SANMLTNESA-N 460.574 4.159 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223560327 FAJPUNZTTUIVRI-DNQXCXABSA-N 469.570 4.227 0 40 JIAB Cc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCO)o2)c(Br)c1 223595401 VFZDYGXLOQYLKP-PMACEKPBSA-N 458.381 4.377 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 223923659 IUZPLVRZCXLCGS-UIOOFZCWSA-N 482.613 4.281 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1OC 224288382 UKSRFAMUBJZBAT-DEOSSOPVSA-N 478.564 4.379 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 224757837 HKAHPFSADMRYLK-HHHXNRCGSA-N 490.600 4.247 0 40 JIAB CSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)s1 224909484 FPWSAXCRAGRUBU-UHFFFAOYSA-N 454.986 4.275 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1OC 225301653 CAMJKVRYIHEHBP-QHCPKHFHSA-N 468.594 4.339 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cc(C)cc(C)c1 225471307 WNJWIICDBJDGIW-QGZVFWFLSA-N 463.441 4.462 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)cc1NS(C)(=O)=O 225473013 HWUZUEZYMJENFA-VXKWHMMOSA-N 485.635 4.021 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(-c2ccc(C)cc2)s1 225810078 SUGWKRCTUARIPC-UHFFFAOYSA-N 486.619 4.195 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)c(C)c1 225832073 JHPQSGOTKJBZCU-DNQXCXABSA-N 472.651 4.246 0 40 JIAB CC(=O)NCCCCCC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(C)=O)[C@@H]2Cc1ccccc1 257217126 CXOGMWGEKJBNLV-FTGRUMRQSA-N 467.654 4.075 0 40 JIAB CC1(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)CCN(c2ncccn2)CC1 257229878 FZVOCABOYSOUFC-HXUWFJFHSA-N 458.566 4.072 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c2ccccc2O1 260762186 GWWUBZCUUIOIPX-ICSRJNTNSA-N 474.623 4.357 0 40 JIAB O=C(O)CCc1ccc(-c2cccs2)n1NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 408561909 LMVRDKVHIHYQBI-UHFFFAOYSA-N 452.319 4.249 0 40 JIAB CCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408584196 MWXHQCOWDVKQHQ-UHFFFAOYSA-N 470.978 4.441 0 40 JIAB CC[C@H](C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408592085 NTKYGQRIORVLSY-HNNXBMFYSA-N 458.502 4.132 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)sc2c1CCC2 408619382 LYTNVXWCKSWLHI-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)c(Cl)c2)cc1 408635541 DHZVHZKXWIVEJQ-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@H]2C1 408674079 YIIALVUYBDQRIT-LPWQTFTOSA-N 480.948 4.224 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2C)c2ccccc2)cc1 409024599 FVCSETBDPLMDTD-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 409027224 AJQHQYUIINGWTM-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(COc3ccccc3C)oc2=S)sc(C(C)=O)c1C 409164161 DIJPPQOTNOGKTR-UHFFFAOYSA-N 489.575 4.481 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccc(F)cc1 409171122 YDTKGPRNGJNQFW-SFHVURJKSA-N 495.938 4.166 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc4c(ccn4Cc4cccc(F)c4)c3)C2=O)cc1 409234373 ZQNKMZZUEGZCJV-BUVRLJJBSA-N 498.514 4.369 0 40 JIAB Cc1ccc(C)c(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409377301 FYBQAUQPGUOMBE-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB CCC(CC)C(=O)N1CC(=O)N2CC[C@@H](CC(=O)N(CC)CC)[C@@H](/C=C\COc3ccccc3C1)C2 514287662 WRRYJLGUKVHCFM-GXQUCKQNSA-N 497.680 4.123 0 40 JIAB COC1(COc2cccc(Cl)c2)CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)CC1 585281866 DBLURYRSCNHRBV-UHFFFAOYSA-N 462.993 4.370 0 40 JIAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)N[C@@H](c1ccc(OC)c(OC)c1)C(C)C 604405028 ONIZQPCOQIAJHC-SGIRGMQISA-N 461.647 4.323 0 40 JIAB biogenic CCCc1ccc(S(=O)(=O)N2CCO[C@@H](c3cccc(Nc4ncc(C)s4)n3)C2)cc1 643550852 PJLAFKRZCNIMGK-HXUWFJFHSA-N 458.609 4.305 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)c3cc(F)cc(F)c3)C2)C1=O 643561154 AHWYJDCKCQDTLW-AREMUKBSSA-N 456.533 4.451 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(C3CCCCC3)CC2)C(=O)N1 643581405 PXDATZMCPLNRBC-NRFANRHFSA-N 455.643 4.289 0 40 JIAB O=C(NCc1ccccn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583498 DPLLPGILFZJDDC-UHFFFAOYSA-N 457.578 4.107 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCCn1ccnc1 2037928510 AHQYRTNWZDHJHU-UHFFFAOYSA-N 486.012 4.420 0 40 JIAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1 874810 JRIULTFMZNXIOU-UHFFFAOYSA-N 482.625 4.205 0 40 JIAB CCOc1ccc2cc([C@@H]3CC(c4ccc(OC)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 1245625 SLCDLUHPWGQLMK-NRFANRHFSA-N 459.955 4.406 0 40 JIAB CC1(C)Oc2ccc(C(=O)N3CCc4ccccc4C3)cc2N(CC(=O)c2ccc(F)cc2)C1=O 1355434 WZFWFUSQUXACCX-UHFFFAOYSA-N 472.516 4.411 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 1375259 SMTLZOMYUXMONH-QPPBQGQZSA-N 464.614 4.206 0 40 JIAB COc1ccc(-n2c3c(cc(C(=O)Nc4ccc(Br)cn4)c2=O)C(=O)CC(C)(C)C3)cc1 1423505 ORWNUMFESHXZJU-UHFFFAOYSA-N 496.361 4.411 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)ccc12 2093843 WPAANRZIOHWEDO-OSPHWJPCSA-N 471.575 4.353 0 40 JIAB biogenic Cc1c(CCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 2103713 SDOLJJQQGLUETC-UHFFFAOYSA-N 451.519 4.291 0 40 JIAB biogenic CCCNS(=O)(=O)c1cc(-c2nn3c(-c4ccncc4)nnc3c3ccccc23)ccc1C 2197226 KKQNOFMSRKBYMN-UHFFFAOYSA-N 458.547 4.003 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1 2690368 COVKMDJQRNFPNX-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1I 3294788 PMPRURXHDOTQQD-UHFFFAOYSA-N 451.304 4.275 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ncc(C(F)(F)F)cc1Cl 3300270 KFKAEUKQQVPHHY-UHFFFAOYSA-N 458.805 4.263 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)sc2c1CCC2 3302190 QIFUIDDPBHZNME-AWEZNQCLSA-N 478.570 4.492 0 40 JIAB COc1cc(CCC(=O)Nc2ccc(I)cc2C)cc(OC)c1OC 3360798 RDDXCOYHVXIPAO-UHFFFAOYSA-N 455.292 4.197 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)N[C@@H](C)c3ccccc3)c2)c1 6260615 ZTVDIERRLKZHJF-IBGZPJMESA-N 466.559 4.138 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1 8614041 KRDMSOBWWIMPFY-UHFFFAOYSA-N 499.995 4.193 0 40 JIAB aggregator COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 8670311 MLJAMCUJDOIUEY-JYFHCDHNSA-N 480.605 4.434 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9222458 VQSSCJUUZLPARY-UHFFFAOYSA-N 460.905 4.463 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1Cl 9238615 FFWFZKAVOBIJJC-SJORKVTESA-N 494.802 4.409 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(OC)c(OC)c2)ccc1OC 9282852 FFFDLNHBRHHJGA-UHFFFAOYSA-N 484.574 4.176 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1F 9303204 JHWHWQFLUAGTRE-JSGCOSHPSA-N 476.603 4.121 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9304940 KGTREFVQMBLZLQ-HXUWFJFHSA-N 455.559 4.295 0 40 JIAB O=C(CSc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1)Nc1nccs1 9366027 QNCZKXXQFHFTIU-UHFFFAOYSA-N 476.392 4.050 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cccc(O)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 9424735 QITWALHMIOPLRD-NJDAHSKKSA-N 465.303 4.206 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccs2)cc1 9427732 SAEHTSVHOSYKFB-NRFANRHFSA-N 493.610 4.456 0 40 JIAB Cc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)[C@@H]2CCS(=O)(=O)C2)o1 9431420 UFYQTGNKQCPXAF-OAHLLOKOSA-N 466.353 4.235 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1 9508465 MQJOXYDFGKQOGO-VWLOTQADSA-N 471.513 4.178 0 40 JIAB CN(c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1cccs1 9534963 NBQLZTTWIDLRBB-OAQYLSRUSA-N 456.589 4.146 0 40 JIAB Cc1nnc2c(N3CCN(C4CCCCC4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 9561370 GBMJADSBECEXCU-UHFFFAOYSA-N 454.578 4.272 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N1CCC(Cc2ccccc2)CC1 9606820 CSOLFMFPFLOBLF-MRXNPFEDSA-N 451.548 4.427 0 40 JIAB O=S(=O)(c1cccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1)N1CCOCC1 9644248 IRXPDPQPXRSSPP-UHFFFAOYSA-N 495.630 4.075 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2Cc2ccccc2)c1 9663571 WUGNXFCEMSERLL-UHFFFAOYSA-N 458.547 4.013 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1Cl 9805616 DQXBAOAEWJZPMJ-INIZCTEOSA-N 474.966 4.406 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cccc(Br)c3)CC2)CC1 9805962 RQHBJWQSVHATLG-UHFFFAOYSA-N 486.454 4.409 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1 9856962 BTIARYWHDGUCTM-UHFFFAOYSA-N 480.517 4.011 0 40 JIAB COc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c(OC)cc1Cl 10612019 AQSMRZSSJUOLDC-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)c12 11174849 OKWLBWRXXMDXPE-MRXNPFEDSA-N 475.574 4.166 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)C1 12140081 RVXYXMFYFCNPAA-OAHLLOKOSA-N 485.587 4.212 0 40 JIAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3Cl)c2=O)CC1 12414390 MFYVPEHNDQMHRY-UHFFFAOYSA-N 492.016 4.398 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12552117 BMTRWNYLAMKMDR-UHFFFAOYSA-N 491.491 4.217 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2ccccc2)cc1 12628402 BOCBBTUYBJPUMU-DEOSSOPVSA-N 489.597 4.277 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCC(C)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 12743304 XVRLSOVTIBFCIB-GJZUVCINSA-N 466.578 4.455 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c(Br)c1 12774791 BDKLCEMOZNMHKH-QGZVFWFLSA-N 460.420 4.129 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1OC 12911527 XONHBJPURUPVBC-UHFFFAOYSA-N 487.618 4.269 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NOCc3ccccc3)[C@H]2c2ccccc2OC)cc1 12952745 BIDKAPLOKDATHN-ZEQKJWHPSA-N 460.530 4.436 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCC2)c1 12974421 QZTWDZQDTLZSQV-HSZRJFAPSA-N 467.591 4.062 0 40 JIAB Cc1sc2nc(COC(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)[nH]c(=O)c2c1C 12985734 HTEXANPPPSFTNL-IBGZPJMESA-N 460.511 4.413 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1 13028010 SNXXYVTYZYJAMV-UHFFFAOYSA-N 481.603 4.434 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCc4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cc2C1 13116231 DIBXOZWHADMWKY-OAHLLOKOSA-N 491.660 4.236 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13506602 JBRLRSQJQBFPJQ-VWLOTQADSA-N 477.536 4.290 0 40 JIAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccc(CN4CCOCC4)cc3)c(Cl)cc12 13592795 WZAIEJXVWZZPGG-UHFFFAOYSA-N 470.953 4.249 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1 13646703 DVZLDENEMLIWGJ-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)OC(=O)c4ccc(-n5cncn5)nc4)cc3)sc2c1 14251350 DOJAIJVFSFKFAV-MRXNPFEDSA-N 484.541 4.431 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1 14273901 AWDGNXMRHWLPAL-UHFFFAOYSA-N 494.646 4.399 0 40 JIAB O=C(c1cc(F)ccc1Br)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 14500296 VHAMZJKSAPTBPX-UHFFFAOYSA-N 479.737 4.250 0 40 JIAB CCCCCc1c(-c2ccccc2)n(-c2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15106851 ZKNKYMPCTPZXRO-UHFFFAOYSA-N 459.525 4.214 0 40 JIAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C12CC3CC(CC(C3)C1)C2 15314340 HLHKDDHLQGYMPB-SCUMNGBJSA-N 451.032 4.459 0 40 JIAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 16639046 NMTAHFMEHUIWOD-UHFFFAOYSA-N 482.343 4.375 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2cccc(OC)c2)cc1 18195015 QPWCHPNCYWEUFH-XMMPIXPASA-N 489.597 4.277 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)c1ccc(Cl)cc1Cl 19852541 GICDNJHRIUFOCO-UHFFFAOYSA-N 463.390 4.381 0 40 JIAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(OC)cc1Cl 19868277 GRCVTNLQNHDZGA-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)cc1 19939382 PZYLDOPQYSARIS-DEOSSOPVSA-N 451.448 4.473 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N[C@@H](C)c1cccc(Br)c1 20022056 NVNVSRUMCUERHZ-KRWDZBQOSA-N 495.439 4.188 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 21094042 YQHRBKKWNJBYLC-CYBMUJFWSA-N 484.858 4.292 0 40 JIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc(CSc2nc3ccccc3[nH]2)cc1 21128118 CWRNAKDZEYKQQV-UHFFFAOYSA-N 465.604 4.396 0 40 JIAB COc1c(Br)cc(F)cc1NCC(=O)Nc1ccccc1I 24924154 KAFDMCPATOQINZ-UHFFFAOYSA-N 479.087 4.252 0 40 JIAB Cc1ccc([C@](O)(CCNC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1 26288731 WKQNXIGJWMDOPL-SPLOXXLWSA-N 453.461 4.137 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 31903528 PHLMXXSNXBTLNF-RTWAWAEBSA-N 471.557 4.314 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 32001042 PRIDMQCXAILFSL-UHFFFAOYSA-N 479.005 4.123 0 40 JIAB Cc1cc(I)cnc1NC(=S)NC(=O)c1ccc(Cl)cc1Cl 32125224 SYPIPIWYSKENQS-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 32640878 PCMLGWYLZZLSTM-HKUYNNGSSA-N 465.438 4.341 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cs2)cc1OC 32781132 VXFXJNBMJHDQFX-UHFFFAOYSA-N 457.596 4.082 0 40 JIAB CCS(=O)(=O)NC1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 32825100 NUNRVRRKHZBNNR-UHFFFAOYSA-N 488.704 4.380 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937084 GQXATHXAOSHTBJ-JWQCQUIFSA-N 486.620 4.464 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCCN21 35855525 HOXQVKPXIPYTRW-FVJVTNMWSA-N 470.356 4.041 0 40 JIAB Cc1nn(-c2ccc(=O)[nH]n2)c2c1[C@@H](c1ccc(-c3cc(Cl)ccc3Cl)o1)CC(=O)N2 36366255 RKFJNKRHHZNLFH-CYBMUJFWSA-N 456.289 4.305 0 40 JIAB CCOc1cccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)c1 38487329 IUZKNVOBERQNSJ-UHFFFAOYSA-N 468.513 4.017 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCCC4)c4ccccc34)NC2=S)cc1 39556816 KJSXCIWGXZCGNX-KQWNVCNZSA-N 488.613 4.315 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 44791823 XTPWYDADJDDUAB-UHFFFAOYSA-N 454.617 4.240 0 40 JIAB CSCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)Nc1cccc(-c2ccnc(C)n2)c1 58009676 QETHHRGJFPHFRC-DEOSSOPVSA-N 471.586 4.490 0 40 JIAB COc1ccc([C@@H]2Nc3ccccc3C(=O)N2CCC(=O)Nc2ccc(NC(C)=O)cc2)cc1 61719146 WJWYLSUAKKGIBJ-RUZDIDTESA-N 458.518 4.249 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c(C)c1 64590704 QBNNKBYZRZNKIQ-UHFFFAOYSA-N 479.587 4.403 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2ccccc2C)c1=O 64791356 ODXBRLMHHJGNEN-UHFFFAOYSA-N 454.530 4.205 0 40 JIAB COc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 64986135 AXXKFRDIGUBLEK-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3cc(C)[nH]c3c2=O)cc1 67237149 KOGNDHMACGZXIY-UHFFFAOYSA-N 452.967 4.393 0 40 JIAB CC(C)c1noc(-c2cc(=O)n(CC(=O)NCc3cccc(Br)c3)c3ccccc23)n1 67317813 VBPHWNQQDAGFKL-UHFFFAOYSA-N 481.350 4.254 0 40 JIAB O=C(CSCC(=O)NCC1(c2ccc(F)cc2)CCC1)NCC1(c2ccc(F)cc2)CCC1 78555072 BEKZDDFPYZFGIO-UHFFFAOYSA-N 472.601 4.474 0 40 JIAB COc1ccc(CN2CCCN(C(=O)CN3CC=C(c4c[nH]c5ccccc45)CC3)CC2)cc1 95349223 YRVDZOHWZUNFLQ-UHFFFAOYSA-N 458.606 4.000 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 96402892 SWIKMMFFIIJRSK-FVJVTNMWSA-N 470.356 4.041 0 40 JIAB COC(=O)c1sccc1N1C(=O)C[C@H](Sc2ncc(C(F)(F)F)cc2Cl)C1=O 100911873 ZXJYFVRCQIBRHV-JTQLQIEISA-N 450.847 4.026 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102354376 WMLQANMTBYRRIU-NLCRGRMESA-N 470.525 4.062 0 40 JIAB COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c12 105384294 GVZKSVPLOKPVRT-ZTFFSLEMSA-N 476.617 4.383 0 40 JIAB biogenic C[C@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 123187615 LSQGWMYMIHQKSA-CGVINKDUSA-N 480.645 4.041 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 223253827 NCAQMMZXBAYOLL-HOTGVXAUSA-N 465.363 4.299 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1I 223524345 OFBZAWWNCXJJCC-OALUTQOASA-N 489.386 4.199 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223547499 PJQJSNFGUHTHER-AREMUKBSSA-N 460.530 4.220 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1cc(Cl)ccc1Cl 223597064 HEWFZJOMVSHIQW-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224909609 KZIQHDWJTYGKTL-INIZCTEOSA-N 450.973 4.042 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC(C)C 224930616 WYPHWVKXFZCVOK-XMMPIXPASA-N 478.564 4.378 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1NC(C)=O 225764612 FSHYWKCDFNILQY-UHFFFAOYSA-N 461.609 4.230 0 40 JIAB COc1cc(CN2CCC[C@@H](c3cc(C(=O)NC4CCCCC4)on3)C2)cc(OC)c1OC 257254853 KEXYTIJEWAZHKL-GOSISDBHSA-N 457.571 4.143 0 40 JIAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCC[C@](C)(c3cc(N(C)C)nc(C)n3)C2)n1 257272637 NDFONRUDCBBBNR-SANMLTNESA-N 459.598 4.195 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 260854586 ZVFZCYZEDNOVAC-NBGIEHNGSA-N 464.587 4.180 0 40 JIAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 260899436 LCJGBEHUGSPCIC-REWPJTCUSA-N 468.619 4.430 0 40 JIAB COC(=O)COc1c(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cccc1OC 408529524 IHKSMOJAEAEFIX-CAOOACKPSA-N 465.886 4.276 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408616189 XAENGSRNDZGONC-GOSISDBHSA-N 477.948 4.270 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)cc3)C(=O)[C@@H]2C1 408637846 AKAPOUTZSUJRSA-BULFRSBZSA-N 492.959 4.453 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408640160 ANRHGEXAXAGIME-FHTPNYMGSA-N 482.964 4.398 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3)C(=O)[C@H]2C1 408644233 SCQCXOKCIYKONN-ZACCFUKXSA-N 474.557 4.127 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1 408695220 OFEZZOROBUORLD-UHFFFAOYSA-N 490.647 4.405 0 40 JIAB O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 408826994 DYVXJWUEWYRRRA-KEQCBNTKSA-N 482.536 4.187 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(C)C)c(OC)c3)C2=O)cc1 409160579 UKSGUOFAFYHZEH-NDENLUEZSA-N 456.520 4.166 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409352590 ZYUIKWNHLWHLLE-UHFFFAOYSA-N 494.404 4.351 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)CCN1C=Cc2cc(OC)c(OC)cc2CC1=O 524731751 JOFIAZSFKKAIIL-QHCPKHFHSA-N 489.572 4.133 0 40 JIAB biogenic COc1cc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1cccn1 585271714 NEQBORKNGVGERZ-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N3CCC(O)CC3)ccc21 643575387 IORYIOZHAJIHDR-UHFFFAOYSA-N 457.659 4.449 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(CC3CCCC3)Cc3ccccc31)N2C(=O)COC 643579661 GSWGLVBXIFRUBT-RPWUZVMVSA-N 455.643 4.222 0 40 JIAB O=C(NC1CCCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 880576 WNBWZQQIFRQTDQ-UHFFFAOYSA-N 491.544 4.073 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 884279 GQBSZQLMOUJLEN-HSZRJFAPSA-N 465.619 4.209 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2c1 914175 NYDZTDCGFNSVIU-UHFFFAOYSA-N 468.575 4.011 0 40 JIAB COc1ccc(-n2cc(-c3ccccc3)c3c(NCCc4ccc(S(N)(=O)=O)cc4)ncnc32)cc1 1447651 VYQCYNOIHJMUFZ-UHFFFAOYSA-N 499.596 4.398 0 40 JIAB COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1OC 2254370 MSZDILIAOWAXSH-VFNWGFHPSA-N 452.532 4.096 0 40 JIAB CC[C@H](C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)C(=O)OC 2400063 DHVMVVNERQBUOX-FXAWDEMLSA-N 462.926 4.312 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC)ccc1O 2443912 MBTAVBHVKLLWAZ-OAQYLSRUSA-N 457.910 4.441 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)nc(OC)n1 2696448 OZXRKWAEVBDZRK-UHFFFAOYSA-N 490.541 4.214 0 40 JIAB CCOc1ccc(I)cc1/C=C1\C(=O)N(C)C(=S)N1c1ccccc1 2798662 XBEFYZFTMASQSA-FOWTUZBSSA-N 464.328 4.294 0 40 JIAB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1 3422969 QVBLRNIHVQDHEC-UHFFFAOYSA-N 459.528 4.139 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C 3655729 URBVKGDDQSWMLZ-IBGZPJMESA-N 476.510 4.498 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)cc1)c1ccc(Br)cc1 4157414 HFBTWOZGFDJWSP-GQSCTRQFSA-N 482.330 4.024 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1 8749677 JFFJRMABJJSMFC-UHFFFAOYSA-N 463.559 4.281 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1Cl 8861370 SMKYKTOEWGTCPI-UHFFFAOYSA-N 452.001 4.252 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C2CC2)cc1 8965600 RSEJLHDOICJKBQ-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nnc(SCc2ccccc2)s1 9128432 VWSRHYJDFBLWHB-UHFFFAOYSA-N 488.660 4.186 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)N1CCCCCC1 9219418 IJXGRUMYPMVFIU-MRXNPFEDSA-N 461.653 4.011 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCCc1cccs1 9464873 JCRRVPPVSJUYNS-UHFFFAOYSA-N 464.572 4.176 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n1C 9478845 GWOLKYJRYKSYCK-QHCPKHFHSA-N 482.606 4.258 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccc(F)cc2)cs1 9592423 AUVDHJSWPJGBRP-UHFFFAOYSA-N 459.568 4.305 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@@](C)(c4cc5ccccc5o4)C3=O)ccc2c1 9606705 ZKXMBIYYMZJSHJ-MHZLTWQESA-N 471.513 4.020 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 9662403 XZXMLLIAKGSQNM-CQSZACIVSA-N 471.000 4.069 0 40 JIAB Cc1cc(C)n2c(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)nnc2n1 9791773 CHAIOUFDHWYZMG-HNNXBMFYSA-N 454.606 4.334 0 40 JIAB O=C(NCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccc(Oc2ccccc2)cc1 9813991 IMJZHEWRINQDOJ-UHFFFAOYSA-N 457.530 4.086 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5cccc(OC)c5)CC4)nc3C2)cc1 9935287 FXKGQYPQHFNEFT-FQEVSTJZSA-N 458.562 4.042 0 40 JIAB CC[C@@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1Cc1ccccc1)N(C)C 9962710 KHSMIFCWRAUUGU-KRWDZBQOSA-N 480.663 4.418 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4c(F)c(F)c(F)c(F)c4F)c3)nn12 10010228 INSJOXKJXWUMAT-UHFFFAOYSA-N 469.395 4.372 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128722 WGPUXHCTGOESHL-QFIPXVFZSA-N 486.977 4.045 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SC[C@H](O)c3ccccc3)nc2c1 10346282 HLYAWAWWCIQZTJ-QHCPKHFHSA-N 460.555 4.252 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccc(Cl)cc2)cc1OC 10448105 KRXCZIVCLORRAF-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB COC(=O)Cn1c(SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)nc2ccccc2c1=O 10833141 WHILHOHHHDDXNM-UHFFFAOYSA-N 497.592 4.162 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)c1 12478056 HEBUWSMJJDQYEL-HSZRJFAPSA-N 490.564 4.141 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1 12677218 QRHVCUINZINCDU-FQEVSTJZSA-N 467.037 4.453 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12766076 NVWQRYMNEGXSFI-MRXNPFEDSA-N 468.369 4.145 0 40 JIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)NCC(=O)Nc1c(C)cc(C)cc1C 12779217 BUIFYZHXOAUZPP-UHFFFAOYSA-N 460.456 4.193 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 12797968 AFNNHESPUZWBSV-LLVKDONJSA-N 460.357 4.312 0 40 JIAB Cc1cc2occ(CC(=O)N(CCC(C)C)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)c2cc1C 12859560 KXAGRVUGICGUNX-UHFFFAOYSA-N 488.588 4.152 0 40 JIAB CCc1cccc(C)c1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21 12875190 STFBDXQXKMVKFS-UHFFFAOYSA-N 451.567 4.228 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 12926062 CRTMBKAJWIUASG-UHFFFAOYSA-N 465.358 4.400 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)n2CC(N)=O)c1 12979654 VMMHJGVGNWFTRV-UHFFFAOYSA-N 499.640 4.169 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC[C@@H](c1ccccc1)N(C)C 12998820 WWEGBJQTJLSXTM-FQEVSTJZSA-N 458.484 4.110 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 13061993 QTNRFOMXPMTLSE-OALUTQOASA-N 464.562 4.139 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1 13149489 FYJPXXRQSQRAHM-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB Nc1ccc(C(=O)Nc2cccc(OCc3nc(N)nc(N)c3-c3ccc(Cl)cc3)c2)cc1 13283468 UMIPBBQHWXSVHB-UHFFFAOYSA-N 460.925 4.375 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1F 13506091 CGUFEDGUPRCCDJ-HSZRJFAPSA-N 483.565 4.352 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13506885 AUVVZZPXDCLNTJ-AREMUKBSSA-N 473.573 4.460 0 40 JIAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507656 VZURJPBRUHQZOK-RUZDIDTESA-N 491.544 4.028 0 40 JIAB COc1ccccc1N(CC(=O)NCCSCc1ccccc1F)S(=O)(=O)c1ccccc1 13670652 YLRKQARSTNNHBK-UHFFFAOYSA-N 488.606 4.079 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 13678322 CWRMBESXZISCDP-UHFFFAOYSA-N 499.416 4.269 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1F 14023635 WMIYWAWNFQNGCH-GOSISDBHSA-N 486.565 4.224 0 40 JIAB O=C(Nc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14104694 ZZGXMAYLJFXMLK-CYBMUJFWSA-N 457.777 4.142 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)[nH]c(=O)c12 14120748 DBKYKCRXHBBOPA-CYBMUJFWSA-N 472.636 4.314 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1C 14411994 WEUQAUPESQTDPX-UHFFFAOYSA-N 486.977 4.197 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4oc(C)nc4c3)c2)cc1 15542252 MQQJPJJVOABBHV-UHFFFAOYSA-N 451.504 4.222 0 40 JIAB C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccccc4)nc3[C@@H](C)[C@@H]2[C@H]1O 15709005 JFQXJNUIKLCOKV-RSLISJKCSA-N 454.636 4.358 0 40 JIAB biogenic,in-vitro CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1 16044786 WXCXSBLIDSUEBI-APWZRJJASA-N 487.622 4.342 0 40 JIAB C[C@@H](NCc1nc(O)c2cc(Br)cc(Br)c2n1)c1ccc2c(c1)OCCO2 16047181 YRGLPIUHZBGJAG-SNVBAGLBSA-N 495.171 4.482 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19940694 HGQGCHUPJCHBRQ-HHHXNRCGSA-N 497.647 4.494 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007841 HSSHJRVSMTXPEJ-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2F)cc1C 20014528 WILNFPAZNCXHQJ-UHFFFAOYSA-N 492.519 4.293 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 20459878 ASEADOWBTVUZMS-IBGZPJMESA-N 468.575 4.167 0 40 JIAB O=C(Cc1csc(-c2ccc(OC(F)(F)F)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O 20714589 TVRYBXRIUFHQMG-KRWDZBQOSA-N 450.438 4.063 0 40 JIAB COc1cc(CCC(=O)Nc2ccnn2Cc2cc(Br)cs2)cc(OC)c1 21599285 REDZJTWIGBSUHP-UHFFFAOYSA-N 450.358 4.344 0 40 JIAB CN(Cc1ccc(Br)cc1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 22096105 UADUQFLLGHHLMC-UHFFFAOYSA-N 464.363 4.334 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1 22247824 FECNWKAGPRKQKM-QFQXNSOFSA-N 480.630 4.112 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 22428875 JSHQLOFSWYADSC-IBGZPJMESA-N 468.575 4.085 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 25185224 HLWNNPZQSWQNRO-AMGIVPHBSA-N 470.504 4.187 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1 25784163 ADCVOXZLGWCLBO-CQSZACIVSA-N 459.495 4.406 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCc2ccccc21 26110847 MUPHRNHJSUNRLJ-INIZCTEOSA-N 453.391 4.125 0 40 JIAB CCCc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2OC)cc1 27563688 LXVMEHKAJHELCK-UHFFFAOYSA-N 462.612 4.476 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cc(-c2cccnc2)nc2ccccc12 28993658 QMLUEWNMRGXBQJ-UHFFFAOYSA-N 458.543 4.334 0 40 JIAB COc1ccc(C(=O)Nc2cccc(/C=C/c3nc4ccccc4c(=O)n3CCC(=O)O)c2)cc1 29737008 RCABICLIXCRWDU-NTEUORMPSA-N 469.497 4.303 0 40 JIAB O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32796655 WCWGJZWIKNLDNQ-UHFFFAOYSA-N 450.502 4.109 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c1C 32922907 LFSQBSLTHBLUQG-UHFFFAOYSA-N 478.593 4.019 0 40 JIAB CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c2ccccc2O1 32927778 VZAWJWHFSPRAMV-INIZCTEOSA-N 463.770 4.129 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccccc3CC)nnc12 33255047 OICDFRSHEGLKLF-UHFFFAOYSA-N 455.971 4.401 0 40 JIAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 37242770 UCEGJTAQUBKYER-PSUQPPDWSA-N 454.567 4.019 0 40 JIAB biogenic CCOC(=O)c1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)ccc1Cl 38756133 DFXZZAHHMZCCPU-UHFFFAOYSA-N 464.971 4.085 0 40 JIAB COc1cccc(-c2nc(CSc3nnc(N4CCCC4)n3C[C@H]3CCCO3)cs2)c1 40025644 PPJXFEGBZAHVLI-LJQANCHMSA-N 457.625 4.482 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3cccc(F)c3)n2)cc1 41104904 NENPQURHZZOZCW-IBGZPJMESA-N 494.548 4.166 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 44883437 SGHSOFHPHRXXAY-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 59531317 MCJYPHNKYLTDCK-AZGAKELHSA-N 486.620 4.258 0 40 JIAB CC[C@@]1(c2ccc(NC(=O)c3nc(C)n(-c4ccccc4C(C)C)n3)cc2)CCC(=O)NC1=O 60335650 JXFOFOBXAFKARI-SANMLTNESA-N 459.550 4.036 0 40 JIAB Cn1cc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)c(-c2ccc3c(c2)OCCCO3)n1 62637772 YOMVAHFLVPMIFI-UHFFFAOYSA-N 482.584 4.360 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291556 ZINKXDIGHACXJO-UHFFFAOYSA-N 466.582 4.481 0 40 JIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 89845846 JLZGPRLJBCTZIQ-UHFFFAOYSA-N 480.542 4.059 0 40 JIAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cccc(OCc3cccnc3)c2)CCO1 96118381 XWLBVPUCOICEHP-PGRDOPGGSA-N 480.590 4.468 0 40 JIAB CCCCCC(=O)Nc1ccc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(NC(C)=O)(C4)C2)C3)cc1 102788183 RKPVQTMGFPTMOO-KDGKYOGISA-N 468.594 4.406 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)[nH]1)Nc1cc(Br)ccc1Br 107670953 DEMGRMQVKQHJRW-UHFFFAOYSA-N 469.162 4.123 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C)c2)cc1 138993261 AXFCKJLLCBAEAE-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)cc(C)cc4C)C3)cc2)CC1 222565628 IHJPTSCPNAVMHX-OAQYLSRUSA-N 498.645 4.246 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1)S(C)(=O)=O 222604991 DVFCJRWCJXSNJZ-UHFFFAOYSA-N 495.620 4.371 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc2O1 222964158 YRBGWFMYPXYCQB-QFIPXVFZSA-N 454.448 4.472 0 40 JIAB COc1cc(C)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1C(C)C 223383960 KWSFCHLBBYBVEX-KRWDZBQOSA-N 456.608 4.466 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCOc1ccc(Cl)cc1 223823973 MUSULDDMHXQJFS-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2C)c1 223952765 WLUKGTWUFHADGX-UHFFFAOYSA-N 452.576 4.359 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccc(C)cc2)cc1 223993877 DZSSIGXJFSUQRJ-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1COc1ccccc1OC 224245424 VGEPXSDDIMCDRI-UHFFFAOYSA-N 450.510 4.384 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1 224528201 AQBQDFWHKICLMF-UHFFFAOYSA-N 475.792 4.296 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224633703 PPWLCDPQPMHYPD-UHFFFAOYSA-N 453.004 4.034 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1C 224644459 BQAPQELARHDFHK-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CN(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 225027262 UOFKEVIZLRHYNT-UHFFFAOYSA-N 481.854 4.317 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)cc1C 225251913 DYJMJIVCJYJQHI-IBGZPJMESA-N 486.977 4.327 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H]3CC(C)(C)Oc4cc(C)ccc43)CC2)cc1 225481505 QUNJKFQUVFVKPW-JOCHJYFZSA-N 456.608 4.123 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 225803535 WAJJZJCLPZTAKW-UHFFFAOYSA-N 495.001 4.178 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1Cc1ccc(F)cc1 257228530 FUEYSZFRGODZDF-QHCPKHFHSA-N 496.579 4.011 0 40 JIAB Cc1ccc(C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1NCc1ccncc1 257251963 JTBBPNHXLTWKCH-NDEPHWFRSA-N 470.573 4.282 0 40 JIAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1nc(-c2ccc(F)cc2)cs1 257266153 MBUNBRMWTMMADE-IGKIAQTJSA-N 494.636 4.032 0 40 JIAB Cc1noc(C)c1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257327028 WZOJWZAVRNNUPB-RXVVDRJESA-N 459.974 4.257 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 260795920 NAAWOCDYHBVXQE-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408591947 MLFPIUWNFMFVHZ-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)c(OC)c1 408643372 AMNVSGQEQKEKPK-UHFFFAOYSA-N 450.491 4.148 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408673668 XLSIFBGGXPTYJK-LTSYSURUSA-N 492.959 4.142 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409202312 RIHCWDVQFDFYES-QJOMJCCJSA-N 495.601 4.377 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 409229041 IUGRHNYJYUPURU-XDHOZWIPSA-N 471.941 4.367 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409296286 SRAUMVUNJKYADB-PMACEKPBSA-N 484.291 4.318 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1 409328657 ZNMLCXAMLJVUCO-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 409349250 VBXDNFADHDSUKL-SFHVURJKSA-N 451.596 4.445 0 40 JIAB Cc1nc(-c2cccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc(F)cc3F)c2)n[nH]1 523345518 DNOLKILSFKXUJR-RXYZOABWSA-N 465.504 4.470 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3csc(C)n3)Cc3ccccc31)N2C 643577752 YQZGVHKNKFUFAR-YADHBBJMSA-N 454.640 4.022 0 40 JIAB COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)N[C@H](c1ccc(OC)c(OC)c1)C(C)C 1565520199 ONIZQPCOQIAJHC-HWBMXIPRSA-N 461.647 4.323 0 40 JIAB biogenic Cc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1C 878864 JJWRYIVWTXUENH-UHFFFAOYSA-N 485.053 4.330 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 913505 BVVGWTXSAGHECX-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 1374753 ILKZSLHZJJPWGT-RUZDIDTESA-N 484.560 4.318 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1 1407230 CUJQGVDVSRSWRG-GOSISDBHSA-N 482.581 4.389 0 40 JIAB CCN(CC)CCCNc1nc2sc3c(c2c(=O)n1-c1cccc(Cl)c1)CCN(C)C3 2244779 URVQFFOMAJJQGJ-UHFFFAOYSA-N 460.047 4.232 0 40 JIAB CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)ccc12 2712304 JUCCONCBJWVVDV-CYBMUJFWSA-N 463.317 4.277 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 3214856 ORBOMAJTWTVCJL-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 3231088 HNNMFWYHGQNUOH-INIZCTEOSA-N 452.532 4.096 0 40 JIAB Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)cc2)n1 3286540 YQAYNEBOKQQOEP-UHFFFAOYSA-N 452.820 4.352 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)O[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1 3311292 QSUXARUUKHYDMY-FQEVSTJZSA-N 493.368 4.438 0 40 JIAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1 8601381 RDFAPDAZOPXXDL-LJQANCHMSA-N 453.944 4.251 0 40 JIAB NC(=O)[C@@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c2ccccc2O1 8746456 KUZLAYXTVLGOFU-QFIPXVFZSA-N 492.988 4.110 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)cc1 8757071 OFQRDALPUCCIKN-DEOSSOPVSA-N 487.556 4.494 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1/C=C/c1ccccc1 8809417 JUUMWLVNGDSKAG-XXJFGQCWSA-N 485.392 4.380 0 40 JIAB COc1ccc(OCCOC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1 8824834 SDRBIMYXEQADLI-UHFFFAOYSA-N 469.465 4.096 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)CS(=O)(=O)C2)C(c1ccccc1)c1ccccc1 8882258 JSAHMIOKRXBKAQ-UHFFFAOYSA-N 461.518 4.210 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)c(C)oc3c2)cc1 8951299 FBSRHYNNRKQYPO-INIZCTEOSA-N 495.528 4.488 0 40 JIAB NC(=O)c1ccc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)cc1 9102026 KOGUWWSGYGZFKR-UHFFFAOYSA-N 462.456 4.140 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCCCC1 9124751 COGWHSFWLHWCMV-UHFFFAOYSA-N 466.559 4.118 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N1CCN(c2ccccc2)CC1 9130338 QIGUKKKPFLNWRG-QFIPXVFZSA-N 498.052 4.218 0 40 JIAB CCc1oc2ccccc2c1CN(C)Cc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC 9199728 XNIKDDVETGAWDV-UHFFFAOYSA-N 496.633 4.018 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)cc1C 9263727 LPANIAIVFUWLIK-UHFFFAOYSA-N 455.559 4.276 0 40 JIAB O=c1cc(CSc2nnc(-c3c[nH]c4ccccc34)o2)nc2ccc(Br)cn12 9284264 MCVCYMLGARFNAC-UHFFFAOYSA-N 454.309 4.281 0 40 JIAB CC(C)(C)c1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(Cl)cc4Cl)nc32)cc1 9296883 YSNDGEOSIWFTNK-UHFFFAOYSA-N 456.333 4.479 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 9364466 REQQOPJLTDLHCW-UHFFFAOYSA-N 456.549 4.006 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 9376700 NRSMJCFMDRUVDU-UHFFFAOYSA-N 483.572 4.166 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc21 9415063 MZOAFKVOPVNYDR-INIZCTEOSA-N 481.599 4.181 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O)c1ccccc1 9426066 ORSTZXHEFSUGSW-HXUWFJFHSA-N 479.602 4.363 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(OC)c2OC)cc1 9580627 ADJCEXJLPWXOEP-QHCPKHFHSA-N 474.513 4.247 0 40 JIAB Cc1sc2nc3c(S[C@H](C)C(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C 9643847 HCVMPMHQOGNCQV-LLVKDONJSA-N 472.519 4.167 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3cccs3)n1C1CC1)O[C@@H](C)C2 9711757 AUTFCCGVACLXPF-AWEZNQCLSA-N 470.620 4.472 0 40 JIAB COc1cc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc(OC)c1 9934258 RTJWEHHICXYKQJ-OAQYLSRUSA-N 465.531 4.132 0 40 JIAB COc1cccc(C(=O)n2nc(NCc3ccccc3OC)nc2NCc2ccccc2OC)c1 9948520 ZHLXQOAPDBMTIY-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187176 CIVONVRXOGJCOS-ZDUSSCGKSA-N 498.007 4.046 0 40 JIAB CCOc1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300032 FKPDWKQJXANFIX-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccc(Cl)cc2)cc1 10447932 WTTDCPWLKFXEIV-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)c1ccc2c(c1)OCO2 10657467 UYHAUEQSNIBFKN-CLVCIHKQSA-N 450.516 4.319 0 40 JIAB CCCc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 10850877 KTBRARCTJYSPJT-UHFFFAOYSA-N 469.563 4.020 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)o2)cc1 12415243 XPPUBPMQMYJESH-MRXNPFEDSA-N 452.536 4.028 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)CSc2nc3ccccc3n2CCC(C)C)ccc1C 12520124 OTECWUKNRFPSFL-UHFFFAOYSA-N 460.625 4.030 0 40 JIAB CCCN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12555440 PZKOHFJSSXANLJ-FQEVSTJZSA-N 460.600 4.066 0 40 JIAB Cc1cccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)[C@H]3CCS(=O)(=O)C3)c2=S)c1 12588558 VMQNOEOENITRLO-IBGZPJMESA-N 463.028 4.109 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 12608582 FRAJLGQLUACNDV-UHFFFAOYSA-N 486.421 4.113 0 40 JIAB COc1ccc(N(C(=O)CN2C(=O)c3ccccc3C2=O)C2(C(=O)Nc3ccccc3)CCCC2)cc1 12619531 QRCCYKOAXLUMPC-UHFFFAOYSA-N 497.551 4.276 0 40 JIAB O=c1cc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)c2ccc(O)cc2o1 12690425 CDYOGRRFHLMOQJ-MRXNPFEDSA-N 470.934 4.333 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)NC1CCCCC1 12709092 BJQGNOFDJMWJSI-UHFFFAOYSA-N 472.630 4.122 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccccc1SC 12822044 NRZJWMHHQLETRU-UHFFFAOYSA-N 454.573 4.421 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC1)NCc1ccccc1 12824707 NGPIFJKDQXGFNG-UHFFFAOYSA-N 471.479 4.040 0 40 JIAB C[C@H](c1nc(-c2ccccc2)no1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12995659 GUVVAQQJENJBRQ-CQSZACIVSA-N 467.378 4.111 0 40 JIAB COc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 13030678 OCWKDKJEZSEQQJ-MHZLTWQESA-N 485.588 4.377 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13042223 NBKVVJQQLONTBM-UHFFFAOYSA-N 479.602 4.115 0 40 JIAB CCCCN(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc2ccc(C)cc2s1 13134523 CMCHPAZGCKLHTF-UHFFFAOYSA-N 473.620 4.073 0 40 JIAB CCc1sc(-c2nnc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)o2)cc1C 13134866 RMVXCRUKKQGTPB-UHFFFAOYSA-N 482.631 4.329 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)CCC(=O)c2ccc(F)cc2)sc2c1CCCC2 13145715 DVEYVFPKTRSYSB-AWEZNQCLSA-N 475.538 4.476 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13506302 WWAHYFIQBABIDA-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 13638402 ICUAPPFGUNQSEQ-KRWDZBQOSA-N 450.004 4.194 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(I)cc1 13940674 IYFDOIFAALAFER-DEOSSOPVSA-N 497.332 4.341 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 14185445 GCGHYQLCSQDRRA-AVRWGWEMSA-N 466.541 4.175 0 40 JIAB CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)sc2c1 14826416 CLYDQACRWWMZLX-UHFFFAOYSA-N 481.546 4.013 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)ccc1OCCOc1ccccc1 15736129 CYUYGRHQQUGNOQ-UHFFFAOYSA-N 498.601 4.354 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccccc1-c1ccccc1 16044776 VOQKKYQKNPZMGL-UHFFFAOYSA-N 491.613 4.227 0 40 JIAB O=S(=O)(Nc1cccc(Cl)c1)c1ccc(O)c(NS(=O)(=O)c2ccc3c(c2)CCC3)c1 16131009 VFVMZAKYLFEIJB-UHFFFAOYSA-N 478.979 4.136 0 40 JIAB O=C(Cc1csc2nc(-c3ccccc3)cn12)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 16470766 IUOLUVHGLDVMJE-UHFFFAOYSA-N 486.553 4.463 0 40 JIAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H](c3ccccc3)N(C)C)ccc2OC)cc1 16599763 QKDNLMMUFOFUGC-QHCPKHFHSA-N 481.618 4.091 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 18213286 RCRXMLUHTZJIIZ-CUYJMHBOSA-N 474.513 4.072 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)NC(c1ccccc1)c1ccccc1 19935500 BQKNWIWRQRCOCL-UHFFFAOYSA-N 485.005 4.409 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1 20018444 JPXGPSCFIYOAAL-AWEZNQCLSA-N 471.406 4.280 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)cc2C)cc1 20234992 OVWHFWYJIYCZAG-UHFFFAOYSA-N 469.632 4.111 0 40 JIAB COc1ccc([C@H]2CSCCN2C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1 20731883 RXVAMQJNLSMYJZ-JOCHJYFZSA-N 453.560 4.368 0 40 JIAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)no3)ccc2O1 21786102 SYOJHKZMSMFLLC-ZDUSSCGKSA-N 482.543 4.175 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 22232584 KXVFKDSVNSWMLQ-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB O=C([C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1)N1CCCCC1 22386313 GTVSYWRRTMHDDD-XMMPIXPASA-N 462.619 4.308 0 40 JIAB COC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 22574480 FDBUJJBWBNBCTB-CQSZACIVSA-N 464.609 4.445 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(F)cc4)c23)c(OC)c1 23137622 VGXDEQBJLKWSRV-UHFFFAOYSA-N 453.499 4.011 0 40 JIAB CN(Cc1cccc(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 24714903 ZRXZWBRNNZJLOU-UHFFFAOYSA-N 498.048 4.119 0 40 JIAB COCc1c(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)oc2ccccc12 30997050 VMDJNKKXKKQSAL-UHFFFAOYSA-N 483.373 4.033 0 40 JIAB COc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32639768 XDKDQOFRRNXWPF-QZTJIDSGSA-N 457.404 4.277 0 40 JIAB Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32641005 GDIGMZRDOSSIHO-AEFFLSMTSA-N 469.401 4.172 0 40 JIAB COc1cccc([C@@H](NC(=O)CSc2nccn2-c2cccc(C)c2C)c2nccn2C)c1 32899742 HJGODXMVHKLTIW-HSZRJFAPSA-N 461.591 4.229 0 40 JIAB O=C(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)N1CCN(C(=O)c2ccccc2O)CC1 32913585 PAVLBKAWGHDCPM-UHFFFAOYSA-N 475.492 4.062 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296782 DNNNUASVXXQCCF-UHFFFAOYSA-N 458.440 4.054 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1 34895876 QJCVGVQGZPBWLI-UHFFFAOYSA-N 474.966 4.235 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)CC2 35414307 QSFGWNZXMANCCS-HHHXNRCGSA-N 493.629 4.188 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 35419826 MXBBIDUDKGYXHL-HNNXBMFYSA-N 455.559 4.047 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2C)cc1 36339329 FBWHUTNQJLWTQF-UHFFFAOYSA-N 483.571 4.101 0 40 JIAB Cc1sc(NC(=O)CN2CCN(c3ccccc3F)CC2)c(C(=O)c2ccccc2)c1C 36350492 IBVODXVFAXEVFI-UHFFFAOYSA-N 451.567 4.496 0 40 JIAB Cn1c(C(F)(F)F)nc2cc(NC(=O)C(=O)NCCc3c[nH]c4ccc(Cl)cc34)ccc21 40285641 LXIGEHBDKJXWMT-UHFFFAOYSA-N 463.847 4.024 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1 40718130 NAWMPKRRBIRIBY-UHFFFAOYSA-N 464.591 4.254 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3)c2=O)cc1C 57426991 MHHDLHHGQLZZJL-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccccc3O)c2=O)=N1 58872134 YMDVKGIYKJRLLL-OWXSRONMSA-N 490.625 4.408 0 40 JIAB CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nc1O 64774595 BCOBOYOMTPIBJX-LBPRGKRZSA-N 473.505 4.236 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C)cc5Cl)nc34)n2)c1 67218833 MIOKBJJDRGSGAG-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB COc1ccc(N2C(=O)/C(=C/c3ccco3)N=C2SCC(=O)Nc2cc(C)on2)cc1Cl 95925250 KNVQQEWIUKELNA-YBEGLDIGSA-N 472.910 4.354 0 40 JIAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccccc2OCc2ccccn2)CCO1 96117633 FMTLGGBNNKIBGJ-JTSKRJEESA-N 480.590 4.468 0 40 JIAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(F)c(Cl)c3)C2)c1 97105713 DKAQROKQIWDVHD-LJQANCHMSA-N 461.902 4.435 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 102652373 DWAPOSLMLQJZDQ-BXLRBYEISA-N 481.390 4.338 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223075905 BEUQAGIBUHLBRL-SXOMAYOGSA-N 472.585 4.001 0 40 JIAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 223186806 OUDQABBURBCZLE-BVZFJXPGSA-N 462.571 4.009 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223250943 HHJKFNSLNQRUCU-IAGOWNOFSA-N 489.410 4.442 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2cc(C)ccc2C)cc1 223550697 CVFXSNKSAUMTFA-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 223605079 ORPADOUNSWRBKW-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223634223 CTOKAXZWPHWRIQ-OAQYLSRUSA-N 491.009 4.242 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 223635497 XHWSZJBNTPBGED-LJQANCHMSA-N 482.602 4.339 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccccc2C(C)C)cc1S(=O)(=O)N1CCCCCC1 223770704 GUVVZNNXDVSFAG-UHFFFAOYSA-N 458.624 4.492 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br 223802342 NYJXNWHFEBVAOI-CYBMUJFWSA-N 471.754 4.174 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223956165 RTFVCIWXNICFJO-IBGZPJMESA-N 473.422 4.350 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224083384 ZTDDGQARUKMWAV-IBGZPJMESA-N 499.460 4.347 0 40 JIAB COc1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccccc1 224775013 INBVFRMPBSNLJH-HXUWFJFHSA-N 466.603 4.267 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)ccc21 225183799 DQQGURVQQYHUGA-UHFFFAOYSA-N 463.606 4.231 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225216426 BQSCVCJDMYOQGE-QFIPXVFZSA-N 462.974 4.070 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 225368913 MLJDILPSQSJNNW-SJORKVTESA-N 477.399 4.169 0 40 JIAB CN(c1cccc(NC(=S)NCc2ccc(OCc3ccc(F)cc3)cc2)c1)S(C)(=O)=O 225534296 WEGILFKLPZZFFM-UHFFFAOYSA-N 473.595 4.287 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(OC)cc2)C2CCCCC2)cc1 226063657 LOPBWJFNNJBXHG-UHFFFAOYSA-N 474.623 4.076 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccc3ncccc23)C1 257213986 CJYODWUTAXXCMV-QFIPXVFZSA-N 459.590 4.041 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)CCCCCNC(C)=O)CC[C@H]3O[C@@H]21 257227645 FQGKCEJHAMOAOC-DYZUWXGSSA-N 472.626 4.248 0 40 JIAB CN1CC[C@@H](n2cc(C(=O)N3CCC(c4nccnc4Oc4cccc(Cl)c4)CC3)cn2)C1 257262094 LKABDOPVAMSZDQ-HXUWFJFHSA-N 466.973 4.015 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257281434 OPELFYMHWSXIEU-IQFIKXPYSA-N 474.598 4.074 0 40 JIAB CC(=O)N1CCC[C@H](Cc2nccnc2C(=O)N2C[C@H]3CCC[C@H](Cc4ccccc4)[C@H]3C2)C1 257283650 OZFPDPSSFRYJOM-ZGFBMJKBSA-N 460.622 4.009 0 40 JIAB CC(C)(C)OC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(C(C)(C)C)CC1 257300050 RSRKJLSUXBSJTG-CZYKHXBRSA-N 450.595 4.358 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 260763848 IFOHZRRNUSCZKX-GAJHUEQPSA-N 458.530 4.334 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 260947617 WOZCNJZLDWLTFV-FOIQADDNSA-N 465.015 4.259 0 40 JIAB CC(C)c1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 408575534 DXIIXNRSACJNEW-QHCPKHFHSA-N 485.584 4.497 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1)C(=O)NC1CCCCC1 408597650 ZVNALAKOIFPXHG-OAHLLOKOSA-N 481.412 4.466 0 40 JIAB O=C(NC1CCCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408614636 FTRMLRWMURNLTF-HNNXBMFYSA-N 459.468 4.369 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)cc3)CC2=O)cc1Cl 408641456 LQOFGAZXBTYNAH-TYQZJNGASA-N 492.959 4.309 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3CC)CC2=O)cc1 408650087 AMZGIFWWOQJMDH-QGZVFWFLSA-N 473.367 4.109 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(C)c2)cc1 408674712 GHJHAEXBZWHWEN-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c1 409138830 IPDINTCVBPHQGD-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc2c(c1)OCCO2 409198713 DGAPESSVAQURQX-APSNUPSMSA-N 481.313 4.145 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409338838 BYHGCDZFDVEXSO-UHFFFAOYSA-N 457.987 4.480 0 40 JIAB O=C(NCc1ccnc(N2CCOCC2)c1)N[C@@H](c1ccccc1)c1ccc(Br)cc1 521317009 FMDFUWCVIGRCCW-QHCPKHFHSA-N 481.394 4.270 0 40 JIAB CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)C2=O)cc1 524731594 DCHHAFMRACMMJM-YICLCXKGSA-N 490.648 4.047 0 40 JIAB biogenic CNC(=O)c1cc(NC(=O)[C@H]2CC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2)ccc1Cl 1565524846 QKUZNJAEZQXVHO-ORPRQQJZSA-N 458.002 4.092 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 703551 QVPNKVGQVVPEBR-XMMPIXPASA-N 468.517 4.188 0 40 JIAB Cc1c(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c(-c2ccccc2)nn1-c1ccccc1 783168 DESSYLXEIZFYSS-UHFFFAOYSA-N 450.542 4.446 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1 880096 PJIOIIUGGIDANJ-VGSWGCGISA-N 451.592 4.153 0 40 JIAB COc1ccc(-n2c(S)nnc2-c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 906895 WXJWNBLPZJJHAJ-UHFFFAOYSA-N 452.561 4.341 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1 910608 ZWKXZJQXWKVXHD-HHHXNRCGSA-N 492.583 4.340 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)cc2)c1 960040 RKACGTWAFZTIHD-UHFFFAOYSA-N 489.915 4.157 0 40 JIAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(OC)c(OC)c1 1353712 RAALCWRGEFAUDM-UHFFFAOYSA-N 465.481 4.404 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1373001 XWOYVDYICQIZBJ-UHFFFAOYSA-N 482.563 4.255 0 40 JIAB COC(=O)[C@](NNc1ccccc1C)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 2050371 JBUJSILPWJCZQB-QGZVFWFLSA-N 450.244 4.080 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1Cl)Nc1cccc(C(=O)O)c1 2432343 NRPDJLGGCXULPM-UHFFFAOYSA-N 465.922 4.412 0 40 JIAB COc1cc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc(OC)c1 2693324 ACNBWGFMFKOPEN-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB O=C(COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O)Nc1ccc2c(c1)OCO2 2716467 QDPZCTMDDPAISR-UHFFFAOYSA-N 464.905 4.285 0 40 JIAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1nccs1 2720870 HSFAVRFWFWNLBH-UHFFFAOYSA-N 451.508 4.193 0 40 JIAB O=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1ccccc1Cl 3223778 DSHXGDJSKANXCN-SNDHGLFQSA-N 457.913 4.389 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)c1 3317254 VTKFDYRHZDMKIH-UHFFFAOYSA-N 477.542 4.142 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cnc(C)cn2)sc(C)c1-c1ccc(C)cc1 3370979 IRUGXCDQOZVDEY-UHFFFAOYSA-N 453.520 4.103 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OCC 3662183 ZCBCNKDXJYJJMS-UHFFFAOYSA-N 458.502 4.014 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)sc2c1CCC2 8728495 UDUKCSQVPCXINN-UHFFFAOYSA-N 492.553 4.000 0 40 JIAB O=C(NC1CC1)[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 8754693 ZHKZPOSTNWYCHI-WIYYLYMNSA-N 469.994 4.341 0 40 JIAB Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nn12 8831532 VKUDMWCLYJASFQ-NYYWCZLTSA-N 454.968 4.341 0 40 JIAB COc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O 8845778 RUAZILKKAKGNCY-XMMPIXPASA-N 451.523 4.165 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](c1ccc(Cl)cc1)C(C)C 9125504 PXYZVDFZRQWDDF-NRFANRHFSA-N 450.988 4.048 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2c1 9204711 UAHGYEUOULVJMP-AEFFLSMTSA-N 470.616 4.037 0 40 JIAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)N1CCC(Cc2ccccc2)CC1 9255849 HXKXXUGXSVQPCF-SSEXGKCCSA-N 481.596 4.158 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccc(Cl)cc3)c(=O)c2n1 9299824 NWXPPEWYMOUJFP-UHFFFAOYSA-N 483.981 4.054 0 40 JIAB CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCC(=O)N1CCc2ccccc2C1 9328977 SPJZSGYXMYBYSA-UHFFFAOYSA-N 484.025 4.200 0 40 JIAB COc1ccc([C@H]2C[C@H](c3ccc(OC)cc3)n3nc(N4C(=O)c5ccccc5C4=O)nc3N2)cc1 9430403 SAZXBHNBGYIADY-DHIUTWEWSA-N 481.512 4.242 0 40 JIAB COc1ccccc1C(=O)COC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 9471153 STWCJNSMEFWDCP-UHFFFAOYSA-N 459.527 4.461 0 40 JIAB CC(=O)c1ccc(OC[C@@H](O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)cc1 9516205 IRLMLEHADSBNHZ-GOSISDBHSA-N 472.998 4.256 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1-c1ccccc1 9635357 ZNBFLIRMFMWUDL-UHFFFAOYSA-N 472.526 4.249 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccccc1C(=O)Nc1ccccc1 9640852 ZJPCQZVVNGEDII-INIZCTEOSA-N 469.592 4.112 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccc(C)cc3C)[C@@H](c3ccco3)C2)cc1 9703438 PLSJQDNFFHINGU-JOCHJYFZSA-N 488.573 4.351 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9713695 FEVRNJFDWJIECX-LPHOPBHVSA-N 450.564 4.450 0 40 JIAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc(Br)cc1 9742591 BGZBYECKOLUCEP-HNNXBMFYSA-N 492.463 4.066 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccnc2)cc1 9763777 IBQDCXVMBVFXQB-QHCPKHFHSA-N 490.585 4.020 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 9832083 MAJPJQYJQQTYKX-ZDUSSCGKSA-N 458.927 4.158 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9849903 VUURIRSWZXXLAO-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3ccccc32)cc1 9856904 IBBNWTDJHZJNQE-UHFFFAOYSA-N 460.555 4.398 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(=O)[nH]3)[C@@H](c3ccc(C)cc3)C2)cc1 10186321 UEOYYUHXJVXATG-JOCHJYFZSA-N 462.575 4.174 0 40 JIAB Nn1c(SCC(=O)NC2c3ccccc3-c3ccccc32)nnc1SCc1ccccc1 10377806 XKGYUMVMZJVZOY-UHFFFAOYSA-N 459.600 4.263 0 40 JIAB CS(=O)(=O)NC1CCN(C(=O)c2oc3ccccc3c2CSCc2ccccc2)CC1 10416457 NLSJGVKJCHZKRF-UHFFFAOYSA-N 458.605 4.020 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2cc(-c3ccccc3)nc(C)n2)cc1 12016993 LEPWLGSZNRBFJI-UHFFFAOYSA-N 470.620 4.213 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 12140107 IJYSFSYILSLOEB-UHFFFAOYSA-N 470.547 4.282 0 40 JIAB COc1cccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1OC 12427956 BFNKNSCHBVBMQH-HSZRJFAPSA-N 494.551 4.227 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)s4)C3)ccc12 12756722 PXUNNMHGFWBDJT-QGZVFWFLSA-N 475.588 4.122 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)c1 12761129 HUPBRJMEAVULDH-AREMUKBSSA-N 477.630 4.469 0 40 JIAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl 12764692 NJKMATMJOHYIOU-UHFFFAOYSA-N 461.952 4.048 0 40 JIAB C[C@@H](Sc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12770373 MBOADNROKPPYGF-QGZVFWFLSA-N 462.637 4.124 0 40 JIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12784125 YQNMMKHZCXXAOH-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4cccnc4)n3C3CC3)sc2c1 12879834 NHPRUGRUVQSHHF-UHFFFAOYSA-N 452.565 4.414 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13023730 NEFKGEUZJXVRLD-AREMUKBSSA-N 484.604 4.210 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)OCO2 13109993 ZXNGASXQTSJSDS-LJQANCHMSA-N 451.306 4.318 0 40 JIAB O=C(Cc1csc(-c2ccc(F)cc2)n1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13114597 WOBCDFBUSUMZGR-UHFFFAOYSA-N 486.528 4.019 0 40 JIAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499594 HVWNLGOGOYKKRL-DEOSSOPVSA-N 494.640 4.371 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506061 FSCBRZSPPKVURR-HSZRJFAPSA-N 483.565 4.039 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507675 WDRAUWRCIBTAFW-XMMPIXPASA-N 479.602 4.290 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 13540704 NXEUHYNOOZVOSO-UWUVRSBPSA-N 493.563 4.100 0 40 JIAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 13681647 WMKNKBZVTZCOIG-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB CCOc1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1S(=O)(=O)N1CCCCC1 14122230 ORGAZVRZCLLMSR-UHFFFAOYSA-N 458.367 4.214 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 14830559 MLURKVQLUXLBBA-ILBGXUMGSA-N 457.530 4.226 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 15350169 FFQFFWSUINIJKM-MHZLTWQESA-N 454.574 4.195 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@H]1c1ccccc1 16682387 LUITXWDVGVUMPW-YWFITGJYSA-N 473.381 4.105 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(Br)c4)no3)CC2)cc1 16954394 YCIQHAMNXBIRFV-UHFFFAOYSA-N 478.368 4.076 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)sc2c1 17244900 IXEYZMYPWVJJRT-GASCZTMLSA-N 486.619 4.174 0 40 JIAB CC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 17917986 YGCOJPINOCDFMD-LEABRGHYSA-N 465.505 4.077 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2c1 19222108 IEZKABRDLLYASC-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccccc1 20107271 LVEFVJCFHMGMTJ-UHFFFAOYSA-N 493.629 4.467 0 40 JIAB CCOc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CC(C)(C)OC5)c2=O)cc1 20266439 MYYWYJIRQGALCP-UHFFFAOYSA-N 492.601 4.082 0 40 JIAB COc1ccc(-c2cn3c(C)c(C(=O)NCCc4ccc(OC)c(OC)c4)sc3n2)cc1 20280095 GVPDPLRFJRQHQE-UHFFFAOYSA-N 451.548 4.370 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccc(C)cc2)cc1 20484466 WTGSHVVFRCBUSV-UHFFFAOYSA-N 482.602 4.303 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc1 20582789 INZKMYMNVQSGJD-UHFFFAOYSA-N 452.561 4.078 0 40 JIAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1F 20722054 MBOANVOIPXVEON-IBGZPJMESA-N 473.302 4.278 0 40 JIAB O=C(OCc1coc(-c2ccccc2)n1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 21334991 OMUUPDHAKURTBG-UHFFFAOYSA-N 492.509 4.271 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)C(C)(C)C)CC2)cc1 21578400 GGJAWUZNGXSVNY-UHFFFAOYSA-N 450.004 4.144 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCCC4)nc3c2=O)cc1 23108904 JRMZKMHZHQELJG-UHFFFAOYSA-N 493.614 4.413 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 23989313 RYVXPIGEOGJCFU-LJQANCHMSA-N 492.626 4.310 0 40 JIAB O=C(NCCCCOc1ccc(Cl)cc1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 24228865 GEYSJFABLNLGGW-UHFFFAOYSA-N 483.977 4.490 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 30756972 RKTBDAAYNWAYPR-INIZCTEOSA-N 450.988 4.260 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640820 AMPOXDDAVFHKIM-MOPGFXCFSA-N 469.415 4.471 0 40 JIAB COc1cc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc(OC)c1 32951577 JIWIRKCXSYUCHC-UHFFFAOYSA-N 477.546 4.038 0 40 JIAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)N4CCCc5ccccc54)nc23)c1 33262589 QTHCVBUYIPIYEX-UHFFFAOYSA-N 497.580 4.183 0 40 JIAB CCOc1cccc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccc(F)c(F)c3)n2)c1 33292227 IWOWIDFHAJSVDH-UHFFFAOYSA-N 482.472 4.128 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325472 AJOLFXVNUYFTEJ-SFHVURJKSA-N 458.609 4.070 0 40 JIAB O=C1[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1 35053037 OWEJXHLHUPFABP-OIGKAMSRSA-N 470.591 4.323 0 40 JIAB CCOC(=O)[C@@H]1N[C@@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@]2(c2ccc(Cl)cc2)[C@@H]1O 36351170 JHVVVRIMGLOIJA-MFYODDQASA-N 484.383 4.125 0 40 JIAB CCN(CC(=O)Nc1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc2ccccc2c1 39985989 AWOPWUNOPAJTKG-UHFFFAOYSA-N 462.955 4.160 0 40 JIAB CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@H]1c1ccccc1OC(F)F 39996830 WJZDAQSJOUVETK-IBGZPJMESA-N 460.433 4.090 0 40 JIAB C[C@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 57323025 DDRLFBWIPJZQRN-MRXNPFEDSA-N 497.386 4.473 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccnc3)c2=O)=N1 58872244 JEPMRFDADWOBCI-DLBLZJNESA-N 475.614 4.097 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccc(F)cc1Cl 67218177 XAVBDPRFPUEJLX-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB CCCCn1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 89955499 ZWOXWHJEOSMLHP-JXFKEZNVSA-N 486.663 4.158 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 103539227 ZJOISBMKYHNDBR-POTDNYQPSA-N 492.531 4.262 0 40 JIAB C[C@@H](NC(=O)COc1ccc(Cl)cc1C1CCCCC1)c1cccc(S(N)(=O)=O)c1 107917284 JRPCAAVLOKGVJB-OAHLLOKOSA-N 450.988 4.291 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 113946197 XCRRPLOXOPMSHY-HJPURHCSSA-N 486.977 4.182 0 40 JIAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 165778035 VKKYGFFJIDHLOU-HNNXBMFYSA-N 478.376 4.136 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCC(C)C)cc1OC 222809817 AUUACDHRQJUJCX-GOSISDBHSA-N 461.002 4.479 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 223273772 UWXMDHDHOIYFSA-OYADDEIPSA-N 450.560 4.420 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 223449689 NECOJEQHNJZPRO-VWLOTQADSA-N 490.575 4.306 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 224791632 FGGJQAKOKSQHHC-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225165379 HCMNJVMJJMFXSD-SFHVURJKSA-N 458.986 4.377 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1 225584511 WHZXQVBKDDOCNE-RPBOFIJWSA-N 486.576 4.408 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2ccccc2O1 225647489 RMLAXEIJHJZKSH-OAQYLSRUSA-N 493.025 4.173 0 40 JIAB C[C@@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccccc3)n2)C1 225928194 YSSSPEPYYWTGGY-MRXNPFEDSA-N 451.625 4.141 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccccc2)cc1 225998682 UQQPUVDMSOOGJR-UHFFFAOYSA-N 451.573 4.434 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2sncc2c1)Cc1ccccc1 226045532 JAWIQUQDMMNTGU-UHFFFAOYSA-N 481.599 4.443 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2CC)c(C)c1 226054341 MYMOGUNFNXQTLR-UHFFFAOYSA-N 483.428 4.334 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3cccc4[nH]ncc34)CC2)n1 257218805 DEMAJBUVXSJDHC-GOSISDBHSA-N 456.550 4.034 0 40 JIAB CN(C(=O)c1ccc(F)cc1F)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257236268 HBKPLKHDFAWOAV-UFKDVXEVSA-N 459.533 4.034 0 40 JIAB Cc1nc([C@@H]2CCCN2C(=O)c2ccccc2Cn2cccn2)ncc1C(=O)Nc1ccc(F)cc1 257258950 KWEZPUFPLDMSSB-DEOSSOPVSA-N 484.535 4.399 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3C(=O)c3cccc(OCC(=O)O)c3)O[C@@H]21 257306128 STAMQDRNRPWBDP-XAISMOLKSA-N 495.572 4.471 0 40 JIAB O=C(O)c1cccc(Cl)c1OCC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2 257319490 VSUPMMIKLLADBZ-UHFFFAOYSA-N 453.878 4.375 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccccc4C[C@@H]3C)C2)cc1Cl 260752051 WZSMKGHMKMCDHE-WMZOPIPTSA-N 462.999 4.117 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2)cc1C 408536157 YJXZQVKLWQMFTM-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCc1ccc(Cl)cc1 408564506 YZHONTOHMYDCAY-UHFFFAOYSA-N 470.978 4.095 0 40 JIAB O=C(NC1CCCCC1)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Br)ccc21 408580478 QXJIYLKXEVMTEC-UHFFFAOYSA-N 483.366 4.175 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(Br)cc1F 408587504 DDBXYBOCYGFIIE-UHFFFAOYSA-N 485.375 4.089 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc(F)cc1F 408607877 QUCUGRNZDLMADG-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)O)o2)c1 408635233 ZLDKHERDIQQMLR-FMQZQXMHSA-N 462.867 4.354 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 408636986 FAJRQAFYUBWYDH-JOCHJYFZSA-N 465.546 4.429 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408663740 OODARUWPTHPXHY-UHFFFAOYSA-N 476.485 4.166 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]21 408671174 YRLYVHZGSBTPBJ-JOTOCRJQSA-N 487.339 4.491 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408694102 BKOVOXQCWWJXFQ-UHFFFAOYSA-N 466.003 4.055 0 40 JIAB CC(=O)Oc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 408755388 LASJBPJPXWELQZ-DBXPASCUSA-N 478.573 4.244 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 408922607 GCLPGHNWKUQYCS-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cc(C)ccc2C)cc1 409027679 OSNBUPLFKVKOLP-UHFFFAOYSA-N 466.559 4.217 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccc2c(c1)OCO2 409165006 QVXGJRSMNDYAOO-APSNUPSMSA-N 450.394 4.109 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409333387 OVINQHOKDNFIJW-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc(C)cc1 409389027 LDEVKOPMCFHXCI-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)ccc1Cl 409411372 HFYQGHPDRKJMHO-UHFFFAOYSA-N 460.943 4.232 0 40 JIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)NC[C@@H](O)CN1CCc2ccccc2C1 501552332 PTYNLEYJWVUKAW-JZLQPTSESA-N 467.613 4.002 0 40 JIAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)CCC(=O)c4ccc5c(c4)CCCC5)CC3)cc2NC1=O 589512089 JRGKUOYJRXBTCE-SFHVURJKSA-N 488.584 4.369 0 40 JIAB CN(C)c1cc(C(F)(F)F)nc(NCc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)n1 613547206 LHCLDHPGOSUIHL-UHFFFAOYSA-N 475.494 4.034 0 40 JIAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCN(C)c2ccc(F)cc2)Cc2ccccc21 2037916241 YSJMGFHEVVUPFC-UHFFFAOYSA-N 482.644 4.395 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)c(C)n1 679548 WJBXYBVVGOJVST-UHFFFAOYSA-N 459.163 4.050 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 909539 WKLGXTSHMZTTDI-AREMUKBSSA-N 478.556 4.032 0 40 JIAB CCn1c(SCc2ccc(OC)cc2)nnc1[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 1391750 NQMKTTFIRILEDU-AWEZNQCLSA-N 467.016 4.292 0 40 JIAB O=C(O)[C@@](O)(CSc1ccccc1)CS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1 1494133 FRAQCMVJOZAZGM-JOCHJYFZSA-N 462.976 4.389 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1-c1ccccc1 1509282 JOQNAVWPVSBOAV-UHFFFAOYSA-N 485.587 4.024 0 40 JIAB Nc1c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2430492 XMIVCYOEMDLYSP-OAHLLOKOSA-N 467.323 4.254 0 40 JIAB COc1ccc(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)cc1 2494003 RDFWRVCBJAXSBV-UHFFFAOYSA-N 471.482 4.035 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cc(C)ccc1C 2693591 XUKVYFQYHPOYEV-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB CCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)c(OC)c3)C=C2C(=O)OC)cc1 2796763 SPGBTXJBWOHYQT-UHFFFAOYSA-N 481.545 4.206 0 40 JIAB FC(F)(F)c1nn(CCc2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C2CC2)c1Cl 2809444 KXMVTLYMFOLNSP-UHFFFAOYSA-N 472.862 4.452 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2ccc(OC)c(OC)c2)cc1 3248706 OVSJJMPGLFUYTQ-UHFFFAOYSA-N 487.512 4.361 0 40 JIAB COc1cccc(NC(=O)CSc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)c1 3361370 XGNWUBBGIJZIPX-UHFFFAOYSA-N 485.569 4.140 0 40 JIAB CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(OCCOc2ccccc2Cl)c(OC)c1 3418652 CURWARBDCHISPS-QFIPXVFZSA-N 474.941 4.340 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C\NC[C@H]3COc4ccccc4O3)c3ccccc3C2=O)cc1 3423440 YYRYIKAOPNYSKW-LORYXUCWSA-N 456.498 4.043 0 40 JIAB CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 3977768 CBGUOGMQLZIXBE-YLHUGRMWSA-N 466.977 4.103 0 40 JIAB in-vitro O=C(NCCOCc1ccccc1)Nc1cccc(NC(=O)NCCOCc2ccccc2)c1 4017993 YTIOYAUOMILWKH-UHFFFAOYSA-N 462.550 4.363 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2ccccc2cc1O 6905468 HUORVHHHRRZJTH-UHFFFAOYSA-N 452.511 4.320 0 40 JIAB Cc1cc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)c(C)cc1Cl 8609993 WJQRRFJGPJADSN-UHFFFAOYSA-N 458.971 4.051 0 40 JIAB O=C(O)C[C@@H]1Sc2nnc(Cc3ccc(Br)cc3)n2N=C1c1ccc(Cl)cc1 8882388 BWGPJTANFXCCTH-HNNXBMFYSA-N 477.771 4.486 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 8895461 AIDRCZROKXQMDI-UHFFFAOYSA-N 456.546 4.274 0 40 JIAB COc1c2ccoc2nc2c(OC)c(OC[C@H](OC(=O)c3ccccc3)C(C)(C)O)ccc12 8964605 YTGMVHUQLMKODT-IBGZPJMESA-N 451.475 4.374 0 40 JIAB biogenic CC1CCN(C(=O)Cn2cc(SCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc32)CC1 9118504 PBIVBHCGYGHCFD-UHFFFAOYSA-N 465.575 4.359 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)C1=O 9126301 XZZAZIUGAKTBLF-LJQANCHMSA-N 484.272 4.264 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)o1 9128145 LNVOYWZEPDNMOB-XYOKQWHBSA-N 471.469 4.365 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2 9295035 HFTSQAFLNSJHPK-PMACEKPBSA-N 473.986 4.299 0 40 JIAB COc1ccc(/C=C/c2nc(-c3ccccc3O)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1OC 9435775 LPIWQDIPOBVMRH-RVDMUPIBSA-N 477.542 4.384 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 9468783 JHILVSVDRQOUCA-UHFFFAOYSA-N 459.593 4.289 0 40 JIAB Cc1ccsc1Cn1nccc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9496395 AWBXWSDFBGWPMW-UHFFFAOYSA-N 478.599 4.305 0 40 JIAB COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)cc2C1=O 9720838 ZAGMJJYEYPLWTM-UHFFFAOYSA-N 471.513 4.276 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c(C)c1 9740710 CXAHRTFVPKXECD-FQEVSTJZSA-N 467.996 4.352 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cc(Cl)ccc1-n1cncn1 9818710 UOWNEQYQHLUUKQ-UHFFFAOYSA-N 488.013 4.057 0 40 JIAB COc1ccccc1N1CCN(C(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)CC1 9835421 HONPVYXACNTHNV-SDNWHVSQSA-N 468.557 4.284 0 40 JIAB COc1cc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)n3nc(C)nc3c2cc1OC 9838572 VONUNQGBKILDDG-UHFFFAOYSA-N 451.552 4.259 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1 9856756 YAKPBXGOSUJFGJ-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1cn(-c2ccccc2)nc1-c1ccccc1 9872946 BKQYKOKPMRZBSN-UHFFFAOYSA-N 460.607 4.497 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C)C2)cc1Cl 9974667 CRTXUBSOGNERGK-CQSZACIVSA-N 457.379 4.350 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1 10021948 UEFKNPUUXVAQNJ-UHFFFAOYSA-N 491.466 4.329 0 40 JIAB C[C@H]1C[C@H](N(C(=O)CSc2nnnn2C)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383924 RCQKFQCGYKFPPF-UWJYYQICSA-N 488.573 4.109 0 40 JIAB COc1ccc([C@H](NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2nccn2C)cc1 10749951 MWTAZSFQCAZVRW-KRWDZBQOSA-N 459.877 4.169 0 40 JIAB O=C(CNC(=O)c1ccc2ccccc2c1)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 11451998 XDRVXDGMKKXDDT-UHFFFAOYSA-N 456.527 4.217 0 40 JIAB Cc1ccccc1-n1c(SCc2csc(-c3ccccn3)n2)nnc1N1CCOCC1 12481832 XAVMGWCIZHXNMQ-UHFFFAOYSA-N 450.593 4.223 0 40 JIAB CCOC(=O)c1c(C(=O)COC(=O)c2nccnc2-c2nc3ccccc3s2)c(C)n(CC)c1C 12621157 KWCVFENNCKFATE-UHFFFAOYSA-N 492.557 4.408 0 40 JIAB COc1ccc(Br)cc1-c1nc(CSc2nnnn2C[C@@H]2CCCO2)cs1 12784536 RQORTHBAVNWYBX-ZDUSSCGKSA-N 468.402 4.039 0 40 JIAB O=C(Nc1ccc(Br)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 13015166 PHUDDNVLNVWGED-NSHDSACASA-N 463.806 4.203 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 13095412 BBQQZLKEQVWYIK-UHFFFAOYSA-N 492.041 4.232 0 40 JIAB O=C(CSc1nnc(Nc2ccccc2Cl)s1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13163681 QMFAIQWZGWAOOD-HNNXBMFYSA-N 495.051 4.248 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc(-c3ccco3)n1C)CC2 13164457 BDMUVHGDUUZEQF-XMMPIXPASA-N 490.585 4.359 0 40 JIAB CCC[C@@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501053 DLKUULCIMIVCRZ-VWLOTQADSA-N 488.636 4.100 0 40 JIAB CCOc1ccccc1OCCCC(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 14110980 NDCUCUYECNGFTF-UHFFFAOYSA-N 452.507 4.102 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3F)nc2s1 15771958 UFURPNTWVZKGPM-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@@H]2CCCN21 16009848 CBLIVWJSXAKKQY-UAKAABGRSA-N 470.356 4.041 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)c1ccccc1 16050642 DTLNOJWGFFSFES-OAHLLOKOSA-N 462.889 4.175 0 40 JIAB C[C@@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12)c1ccccc1 16576960 AYROMSLRGXGKBR-LJQANCHMSA-N 491.592 4.453 0 40 JIAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 16694836 TYSQMGJTICVSMB-DEOSSOPVSA-N 476.552 4.131 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 16903057 CQIRJEFNESPONS-IFMALSPDSA-N 471.557 4.314 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc(O)c2cnn(-c3ccc(Cl)cc3)c2n1 17315970 CHUGBHMUQRPACO-UHFFFAOYSA-N 455.927 4.304 0 40 JIAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)NCC(C)C)cc3)ccc2s1 20023552 YSZILEYBTGJARS-UHFFFAOYSA-N 474.604 4.194 0 40 JIAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)c1 20766236 PVLARAXZGUHOEW-UHFFFAOYSA-N 463.559 4.347 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4c(-c4ccccc4)nn23)cc1 22764121 BTXDCEMRQREKLC-UHFFFAOYSA-N 469.526 4.462 0 40 JIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N[C@@H](c1ccccc1F)c1nccn1C 23491097 UEMHHMMWSJZALD-IBGZPJMESA-N 473.430 4.292 0 40 JIAB COc1cc(C)c(CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1OC 23935755 TZRPUXUDEFANNQ-UHFFFAOYSA-N 460.578 4.033 0 40 JIAB Cc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2cccc(F)c2)Cc2ccco2)c1 27662708 ZXURIYFIRBJJJP-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB O=C(Nc1ccc(I)cc1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 30955158 IMHVWBSQDCHBII-UHFFFAOYSA-N 488.329 4.192 0 40 JIAB C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 32830544 SIHPJNZMKLPYPF-INIZCTEOSA-N 475.376 4.251 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2C)Cc2ccco2)cc1 32957820 MZXHMOFYONACAP-UHFFFAOYSA-N 493.379 4.189 0 40 JIAB Cc1ccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)nc2c1 33026233 HEIMSFMXGBEYEL-UHFFFAOYSA-N 473.526 4.374 0 40 JIAB CCOc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 33087599 UKFLWJJQZUYYCR-UHFFFAOYSA-N 485.631 4.457 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 33141811 HVLPPDNIYKFVLW-UHFFFAOYSA-N 458.561 4.311 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 33936977 YXFQHQZSGNKVRM-RSXGOPAZSA-N 486.620 4.198 0 40 JIAB O=C(Cn1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c2ccccc21)Nc1ccccc1 35202117 ZUIVVCFPWPSHGR-FYJGNVAPSA-N 468.469 4.375 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(C)cc(C)c5)n4ccn3n2)cc1 38486994 ZJUVUAHUMJCILC-UHFFFAOYSA-N 458.547 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 40134847 QENBWJYTPSOUOE-UHFFFAOYSA-N 473.982 4.250 0 40 JIAB COC(=O)CNC(=O)C(NC(=O)c1ccccc1)=C(Sc1ccccc1)Sc1ccccc1 41154994 CHQOJMNPOSBHLX-UHFFFAOYSA-N 478.595 4.459 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O 57489880 KMTJJYUJTLYOPP-UHFFFAOYSA-N 459.449 4.180 0 40 JIAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)Nc3cccc(F)c3)c(=O)c12 64439102 STJOMEMOJOIYMV-UHFFFAOYSA-N 461.478 4.261 0 40 JIAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)cc1 65130832 KTJCOYBGHPCNSQ-UHFFFAOYSA-N 497.555 4.369 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CC=C(c3ccccc3)CC1)c1ccccc12 67262619 NVNFEVSUXGODCN-UHFFFAOYSA-N 467.554 4.404 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(OC(F)F)cc3)[C@@H]2C(=O)N1Cc1ccccc1 100885082 WJIBTSVQFRQWPY-FKBYEOEOSA-N 450.441 4.335 0 40 JIAB O=C(COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1 103199139 TXAHBSVXZWAFNZ-JSODFGIGSA-N 491.426 4.129 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222552142 YAWNJVAZKKOEGK-CVDCTZTESA-N 468.594 4.121 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 222885536 LERRPBWSELJEAX-XMMPIXPASA-N 468.956 4.416 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223620474 PLRVOCMSPWLGJN-VWLOTQADSA-N 480.630 4.009 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cccc(C)c3C)S(C)(=O)=O)s2)cc1 223755240 OVFRYHXGJYXWNJ-UHFFFAOYSA-N 474.608 4.015 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC2CCCC2)c1 223820409 OTCUETFQCGHCDQ-KRWDZBQOSA-N 474.985 4.212 0 40 JIAB O=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224203270 VKKXBJHZCMUZPG-INIZCTEOSA-N 473.397 4.033 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224638507 CAJYSGUWDMVUSJ-XMMPIXPASA-N 464.606 4.299 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)CN2S(=O)(=O)c1ccccc1 224942498 ACWWXVAPPCDRTP-JOCHJYFZSA-N 490.503 4.287 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 225635619 LSNVTDSLZUFPFB-RUZDIDTESA-N 496.991 4.122 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1ccc(C(C)C)cc1 225717738 MVCXCOYXDWTWBA-UHFFFAOYSA-N 472.651 4.285 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)C[C@H](Cc2cccc3cccnc23)C1 257223743 DYQNELIFSZHIBZ-RBJSKKJNSA-N 473.617 4.316 0 40 JIAB O=C(CN1CCC[C@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc2c(c1)OCCCO2 257252652 JVPITYMBGVELRE-KRWDZBQOSA-N 466.559 4.406 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCN(C)C[C@@H](Cc3cccc4cccnc34)C2)c1 257268454 MLSRXYFRBIASBQ-HSZRJFAPSA-N 453.590 4.035 0 40 JIAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)C2)n1 257288166 PTDMNJBTAMTYID-AREMUKBSSA-N 461.566 4.003 0 40 JIAB COCCNc1nc(C2CCN(CC(=O)Nc3ccc4c(c3)OCCCO4)CC2)cc2ccccc12 257315584 VCBFNCHNOJKKNA-UHFFFAOYSA-N 490.604 4.273 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCSC3CCCC3)Oc3cc(C)ccc32)cc1 260770917 UXSYZZIQKJBQLY-HSZRJFAPSA-N 474.648 4.052 0 40 JIAB CCCC[C@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1 260844238 IEYNHBDOWNOFPV-YADARESESA-N 474.623 4.293 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc(F)cc1 408586674 OTJBAMYWOSAQSO-UHFFFAOYSA-N 476.957 4.308 0 40 JIAB CCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408591429 MGPNSERSBDEJKU-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB O=C(CN1c2ccccc2-c2ccccc2S1(=O)=O)Nc1ccc(I)cc1 408624265 GJDREUIWHKBDOC-UHFFFAOYSA-N 490.322 4.106 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 408655178 LHJRTZHFCZYUOQ-HIFRSBDPSA-N 468.859 4.450 0 40 JIAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)c1 408668235 VDNCIOSNQXXIHW-LJQANCHMSA-N 474.513 4.331 0 40 JIAB COc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 408705581 IYWLUQULONLUJV-GOSISDBHSA-N 478.545 4.091 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1OCC 408739466 WOJOKLGWQRJFII-KDSDTBODSA-N 498.604 4.350 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccc(F)cc2)cc1 409023913 FGEBPPCLKTWOIG-UHFFFAOYSA-N 483.565 4.106 0 40 JIAB CCOc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1 409028454 MRXGCWWDAFUUOU-UHFFFAOYSA-N 476.664 4.463 0 40 JIAB Nc1ccc(-c2ccc(C(=O)N3CCC[C@@H](c4cncc(Oc5ccccc5)n4)C3)cn2)cn1 585262077 PFLJGWGVLAOWTB-HXUWFJFHSA-N 452.518 4.328 0 40 JIAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)c1ccc3c(c1)OCO3)C2 643559552 RGMOVSQOWMAOKS-SANMLTNESA-N 450.535 4.021 0 40 JIAB O=C(c1ccc2nc[nH]c2c1)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643571257 AWTKNKWVCBBXNN-UHFFFAOYSA-N 460.578 4.097 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2cc(F)c(F)cc21 643581268 ICCMEGDVYQODBC-UHFFFAOYSA-N 472.580 4.142 0 40 JIAB C/C=C(/C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@@H]4[C@@]12O)[C@H]1[C@H](C[C@@H]3C)C1(C)C 2060999920 STFFIQHUWFISBB-WOEKWIRWSA-N 470.606 4.131 0 40 JIAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 2061000375 SIBYGGBNBRCVQI-PVXJKEMGSA-N 490.725 4.055 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C[C@@H]2CCCO2)cc1OC 904694 OTGUEJGIDOCLFV-FQEVSTJZSA-N 482.606 4.489 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)cc2c1 1382284 CARXPPPRFAEQTJ-DFBJGRDBSA-N 456.594 4.141 0 40 JIAB NNc1nc(Nc2cccc(Br)c2)nc(Nc2cccc(Br)c2)n1 1882401 PSFVXGVOEAOUBQ-UHFFFAOYSA-N 451.126 4.169 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2350501 MBCURDRBKZMRHT-JOCHJYFZSA-N 469.559 4.033 0 40 JIAB CC1CCN(C(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N23)CC1 2964280 GHNDYDTYJYSKCY-QHCPKHFHSA-N 485.613 4.361 0 40 JIAB O=C(NC(=S)Nc1ncccn1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 3214521 WAVLEJFWBUTMSA-UHFFFAOYSA-N 479.363 4.219 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1 3220410 FPGNCSZGSMAYMV-UHFFFAOYSA-N 457.555 4.466 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3nc4c(F)c(F)c(F)cc4s3)nc2c1 3221801 HIBYSCRGELESQA-UHFFFAOYSA-N 487.506 4.379 0 40 JIAB CCN(C(=O)COC(=O)c1cc(I)ccc1O)c1cccc2ccccc12 3274756 AGXIYICVMBIKMK-UHFFFAOYSA-N 475.282 4.360 0 40 JIAB COc1ccc2c(Cl)c(C(=O)OCC(=O)NC(=O)NCc3ccccc3)sc2c1Cl 3306350 DXJXCAYDIUMBBL-UHFFFAOYSA-N 467.330 4.400 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2CCc2ccccc2)cc1 3349800 TWWCDGLMLFXKRA-UHFFFAOYSA-N 493.614 4.088 0 40 JIAB CCCCOC(=O)c1ccc(NC2=CC(=O)N(c3ccc(C(=O)OCCCC)cc3)C2=O)cc1 3953750 ITKXJAKPGQGLFG-UHFFFAOYSA-N 464.518 4.470 0 40 JIAB COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 6348622 VQJHAUTZLYRLOM-QFIPXVFZSA-N 451.548 4.258 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)cc1 6822073 GXCGHNFFUYVHON-QHCPKHFHSA-N 490.564 4.086 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1C 8671095 AXPOCYIUOWIDLY-SANMLTNESA-N 462.557 4.332 0 40 JIAB aggregator O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H](Cn2c3ccccc3c3ccccc32)O1 8844672 JRHVBZPVHXACOH-QGZVFWFLSA-N 454.935 4.064 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(NC(C)=O)cc3)cs2)c1 8851248 OHJZEWOZAZNYIX-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9206402 YUOZHFUACQXEGR-INIZCTEOSA-N 499.552 4.129 0 40 JIAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CSC3)c1C 9391616 IMYAMAKDXRXPLP-UHFFFAOYSA-N 482.631 4.273 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12 9427596 OBODZUKCNAFULG-UHFFFAOYSA-N 497.598 4.387 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1 9431833 LSQHCMYUSGQOFL-GFCCVEGCSA-N 481.043 4.343 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 9596635 UWVZERNSWNPCIG-UHFFFAOYSA-N 494.569 4.305 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9638699 MCXXMABDGUEYBL-HXUWFJFHSA-N 480.030 4.065 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9665092 WSFMGVTXDWFOEX-IAGOWNOFSA-N 491.009 4.038 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 9712101 JWAFXFPOGGTMFA-UHFFFAOYSA-N 495.583 4.087 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)C(=O)[C@H]2C)cc1 9832019 VPBXWGJUKMNZNJ-QGZVFWFLSA-N 462.575 4.168 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 9879415 HBIBUUVEQJTEEO-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10358355 DTOWPZXUVJLBOX-UHFFFAOYSA-N 459.612 4.018 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc(OCc4cn5cccc(C)c5n4)cc3)CC2)cc1 11660456 IPLVOVQYNCCDPL-UHFFFAOYSA-N 468.557 4.387 0 40 JIAB COc1ccc(COc2ccc3c(C)c(CC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)c(=O)oc3c2)cc1 11867105 AKZQULGYZCMNOE-KCWXNJEJSA-N 491.584 4.385 0 40 JIAB biogenic CN(C(=O)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1 12062181 UHQDROWOFVSPFM-FQEVSTJZSA-N 456.521 4.355 0 40 JIAB COC(=O)c1ccc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc1 12417804 IEERLFNKXWLHIM-INIZCTEOSA-N 461.948 4.495 0 40 JIAB O=C(OCc1nnc(-c2ccccc2Cl)o1)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 12567927 WIOWUEUQKBGOJD-HTAPYJJXSA-N 455.923 4.024 0 40 JIAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)N[C@@H](c1ccccc1)c1cccs1 12605926 JVKOTXGKDAAHKI-BVAGGSTKSA-N 475.614 4.234 0 40 JIAB CCCCn1c(CSc2nc(-c3ccc(CC)cc3)n[nH]2)nc2cc(S(N)(=O)=O)ccc21 12616728 WXYURLFCDXOSTM-UHFFFAOYSA-N 470.624 4.124 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)cs1 12621501 HPHYGJUPNRTOEC-UHFFFAOYSA-N 481.599 4.163 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2cccc(N(C)C)c2)n1-c1ccc(Cl)c(Cl)c1 12632113 UIOCTIDFLGDUEV-GFCCVEGCSA-N 493.420 4.243 0 40 JIAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 12764404 ZHTMEDKJPYQDGQ-UHFFFAOYSA-N 464.543 4.242 0 40 JIAB O=C(CN1CCC(C(=O)NCc2ccccc2)CC1)Nc1c(Cl)cccc1C(F)(F)F 12776928 AWYQUELACXCGLC-UHFFFAOYSA-N 453.892 4.326 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)c(C(=O)O)cc1OC 12833689 RKPNOUNVWPRZAU-LLVKDONJSA-N 473.576 4.262 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)NC[C@@H](CC(C)C)N4CCOCC4)cc3)ccc12 12864254 JGYRTGSFNGBXCX-HSZRJFAPSA-N 478.589 4.157 0 40 JIAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)ccc2c1 12900638 VZPGTKSUUJELSF-UHFFFAOYSA-N 470.566 4.047 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2C(=O)NCc2ccco2)sc(C)c1-c1ccccc1 12947796 PSIZYCLLXSIZOR-FQEVSTJZSA-N 495.601 4.213 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)C)c1ccsc1 13028857 FJNFUWIECVSJKF-HSZRJFAPSA-N 477.590 4.191 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 13040872 KJFBYUJCGFNDEN-GOSISDBHSA-N 466.559 4.164 0 40 JIAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccc(Br)s1 13120734 QEHSBLSSWZLRRD-UHFFFAOYSA-N 465.276 4.360 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13497110 GTSUKURMDRZPNA-XMMPIXPASA-N 451.571 4.152 0 40 JIAB CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21 13897540 YXLDZFCJYJHLCN-CJAUYULYSA-N 467.525 4.202 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 14183405 PGPAYMHKGDPMNA-VWLOTQADSA-N 460.555 4.377 0 40 JIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 14251447 PTVOYQUVDUFCEW-UHFFFAOYSA-N 454.571 4.492 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cc(Cl)ccc1Cl 15238352 ZACQTFZULNWXDD-CJFMBICVSA-N 485.367 4.423 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 15643437 XJVMQYAVKLKNSR-UHFFFAOYSA-N 450.560 4.402 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)ccc2C)cn1 17296844 UTAINHAPRDHIDQ-UHFFFAOYSA-N 491.953 4.122 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CC(=O)c2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1 19818465 SXPPTOINEZYOSZ-RPWUZVMVSA-N 453.498 4.035 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 20008277 URKVSQGXOVUDTK-OPAMFIHVSA-N 460.958 4.246 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCCC1 20009952 XZYYSJOSVUUZBM-NRFANRHFSA-N 479.042 4.467 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1)c1ccccc1 20019185 HSBPIMYKLYPKBF-DFBJGRDBSA-N 464.587 4.299 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 20233824 KTCOEHWDVIGERF-UHFFFAOYSA-N 489.347 4.012 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Sc1ccc(Cl)cc1 20493287 YIAHTJJJMAJUDQ-CQSZACIVSA-N 455.001 4.252 0 40 JIAB C[C@@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccc(S(C)(=O)=O)cc1 29780189 ROBHSSYAEUEHOB-CQSZACIVSA-N 462.365 4.262 0 40 JIAB O=C(COc1cccc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)c1)Nc1ccc(F)cc1 33825301 RKOQEYINXZVEGO-STZFKDTASA-N 459.433 4.350 0 40 JIAB COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(C(F)(F)F)cc3)n2)cn1 35425689 LVBQOIMBUPLYTK-KRWDZBQOSA-N 461.444 4.072 0 40 JIAB biogenic,in-vitro COc1ccc(CC(=O)Nc2cc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)nn2C)cc1 35683129 UOGTTWAZMYUABH-UHFFFAOYSA-N 464.547 4.418 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 36067883 QPRBSZKCOIZRNM-YADARESESA-N 452.576 4.064 0 40 JIAB COc1cc(C(=O)OCc2c(Cl)nc(Cl)n2-c2ccccc2)cc(Cl)c1OCC(N)=O 40157166 CUALIMOBCVQSDL-UHFFFAOYSA-N 484.723 4.062 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)[nH]c1=O 45900369 HUVOTGMCCQPDQO-UHFFFAOYSA-N 459.531 4.064 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1 54652693 UCNBVVAYWYZUQQ-XTHOUKTNSA-N 480.636 4.484 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2nsnc2c1 57314113 METZJAAHSPBPQJ-UHFFFAOYSA-N 488.642 4.140 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cccc(Br)c4)c3)nn12 57316268 WJHYGZITEVIQNF-UHFFFAOYSA-N 487.408 4.305 0 40 JIAB COc1ccc(C(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1S(=O)(=O)NC1CCCC1 62591929 QWJWWSWVZMUARF-UHFFFAOYSA-N 499.658 4.321 0 40 JIAB Cc1cc(=O)oc2c(C)c(OC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)ccc12 89568510 HPSBFGIWADUJGB-UHFFFAOYSA-N 475.522 4.380 0 40 JIAB COc1ccc(C2=NO[C@@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)c(OC)c1 100204711 CNWBHVZCBOHMBJ-QMVBKAQBSA-N 468.509 4.032 0 40 JIAB O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2 101306647 QGIQWKQZPHNJTQ-FCZYIYOXSA-N 471.941 4.182 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3C[C@@H]2c2ccccc2)cc(C)c1Br 102511874 IOFCYRHNODJGOY-DUYZSDFPSA-N 481.390 4.429 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 106758673 REXCDOIBSXSBQM-JCMHNJIXSA-N 493.585 4.061 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 107546525 GZWDXRYHNVPEIK-INIZCTEOSA-N 475.574 4.199 0 40 JIAB Cc1cc(C)cc(N2C(=O)NC(=O)/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)c1 108076183 MAZTWDNZHTVNJQ-CIAFOILYSA-N 483.480 4.264 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223075844 BEUQAGIBUHLBRL-RRPNLBNLSA-N 472.585 4.001 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 223129209 VZDRPRNHJVEKGG-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 223225853 PMQQSFFMLDOCSJ-KRWDZBQOSA-N 462.974 4.070 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(Cl)c(Cl)c1 223324971 GAGDFPSAFUMZQR-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 223565870 GQSWGUYVUZKFBI-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224758739 KZMSCPWCFCLPAO-UHFFFAOYSA-N 464.465 4.331 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1C 224865700 SPSPWJZYSPYDQT-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 224897842 DFDGQJHSMAIXQR-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br 225030701 YLGPBSMGAWUCGQ-QGZVFWFLSA-N 491.426 4.342 0 40 JIAB C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225194532 QBMUZOLJFHDRBF-LLVKDONJSA-N 469.312 4.483 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCCSCc1ccccc1F)S(C)(=O)=O 225814396 XDOFMRRDCBMVQN-UHFFFAOYSA-N 473.035 4.383 0 40 JIAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 225904168 NNBMKAZGPSRKGN-LJQANCHMSA-N 456.015 4.246 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247793415 BFYBFBJZRGSEEE-LUKWVAJMSA-N 473.891 4.241 0 40 JIAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O 253406096 UEEYQHMNJVNQNN-NASYQJRXSA-N 489.660 4.361 0 40 JIAB CC(=O)N[C@@]12CN(C(=O)C(c3ccccc3)c3ccccc3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 257223962 DZRNVAOFFRYBQW-GFKSZRKTSA-N 467.613 4.229 0 40 JIAB CC1(C)NC(=O)N(CCC(=O)N2CCC[C@@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1=O 257228509 FUDLGXZWEWYXLZ-HXUWFJFHSA-N 488.510 4.075 0 40 JIAB CC1CCN(CC(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 257228740 FVAJOCLXHHAFMV-BDYUSTAISA-N 477.649 4.063 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3F)c2)cc1 408559127 VSDGFDHDJLHNCA-UHFFFAOYSA-N 486.521 4.454 0 40 JIAB Cc1cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NC(C)C)ccc1Br 408576929 HJNQZNZNKMNDJF-UHFFFAOYSA-N 491.773 4.213 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)S(C)(=O)=O 408613899 YLHCPFUYIVVQQD-UHFFFAOYSA-N 478.014 4.069 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c1 408614562 DRXRYGGQPPWEBD-SFHVURJKSA-N 477.948 4.270 0 40 JIAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408661852 DFHJWKPRNJLCMF-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408664799 KFZDIYKILYIARE-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(C)C)c(OC)c3)C2=O)cc1 409173865 KWXYDRNEPNWLJE-MTJSOVHGSA-N 470.547 4.414 0 40 JIAB COC(=O)[C@@H]1NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 409190633 UBTYKYQGQKWCPU-YPAWHYETSA-N 495.362 4.188 0 40 JIAB CCCN1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409222961 FPEHHFKSRDURHU-VHEBQXMUSA-N 485.359 4.495 0 40 JIAB C[C@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1 515699591 REJMULPIHHDOGF-LSDHHAIUSA-N 470.570 4.324 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)[C@H]2C[C@H]2c2cccc(F)c2)CC1 1654247680 WKQSYYVXWUBBOK-PXNSSMCTSA-N 454.926 4.155 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)NCc4ccc(Cl)cc4)c3)CC2=O)cc1 1889149244 BOHLGWINFRLEPL-LJQANCHMSA-N 477.948 4.270 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2cnn(C(F)F)c2C)Cc2ccccc21 2037884903 HDGKFCUDMVDNCW-UHFFFAOYSA-N 498.596 4.111 0 40 JIAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)c1ccc(N(C)C)cc1)CC2 2037949666 NFSDCIHUEJLCSV-UHFFFAOYSA-N 463.622 4.239 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c12 1224715 KYNSCAZVCJFPLX-SIBVEZHUSA-N 462.557 4.412 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](CC)N(C)C)n1Cc1ccccc1 2623560 CYPUQNRGVYACOD-FQEVSTJZSA-N 453.612 4.469 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(C)cc3)cn(Cc3cccc(F)c3)c2cc1OC 2692551 HWKCBGSJSGWBJI-UHFFFAOYSA-N 467.518 4.347 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1-c1cccnc1 3227375 HSHYHJZUSKOYCQ-UHFFFAOYSA-N 474.542 4.474 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1 3282111 CVIFQQGNSSWZKA-UHFFFAOYSA-N 460.533 4.293 0 40 JIAB COC(=O)c1ccc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 3321558 GNQJPIORIRUSAT-DEOSSOPVSA-N 474.488 4.178 0 40 JIAB Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4ccccc4)c(=O)n2C3)c2ccccc21 6137760 KUDYKEZDIMCQGB-PZJWPPBQSA-N 452.558 4.212 0 40 JIAB biogenic,in-vitro O=C1[C@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@H]2C(=O)N1C1CCCCC1 8017948 JNFUVUMHVIBJRM-AQNXPRMDSA-N 456.340 4.023 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 8725877 OGHGFKFOAJRJCX-UHFFFAOYSA-N 479.949 4.120 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1F)c1ccc(F)cc1 8810898 CRVJOMDOTKYUKM-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3)nn12 8832793 BEAHURHSAXBUEW-UHFFFAOYSA-N 480.619 4.001 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 8880905 NEHFESNMDBLJOJ-OAQYLSRUSA-N 450.608 4.188 0 40 JIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9126488 QCFWMEFXFNZXCE-CQSZACIVSA-N 464.918 4.066 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1 9282824 RYGJQWAKWBNBOS-UHFFFAOYSA-N 475.526 4.379 0 40 JIAB CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303686 MVXFADZXNMFBBI-INIZCTEOSA-N 454.552 4.342 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1 9414881 IRDHKRADARYYCV-UHFFFAOYSA-N 455.927 4.193 0 40 JIAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3OC(F)F)C[C@H]21 9461463 QRJKHYLCLHZLJI-LJQANCHMSA-N 457.477 4.179 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCCSc2ccccc21 9469868 BLHGLQCJEGUDGA-UHFFFAOYSA-N 459.637 4.111 0 40 JIAB CCn1c(SCC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1ccco1 9480698 NRKRINDYDCEXAC-UHFFFAOYSA-N 487.538 4.095 0 40 JIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1sccc1S(=O)(=O)N1CCOCC1 9502514 OHOSGJXCYXWXFG-UHFFFAOYSA-N 488.431 4.059 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1 9669599 MPAWHTIVSKXTED-SANMLTNESA-N 498.645 4.442 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9672612 GBHFNODWAIUXST-MRXNPFEDSA-N 459.531 4.383 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)N4CC(=O)Nc5ccccc54)o3)cc2C1 9727974 WUNPSNADJRQZEZ-STQMWFEESA-N 454.577 4.389 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1nc2ccccc2c(=O)[nH]1 9792281 FRPMHVFOJNCPJO-OAHLLOKOSA-N 497.602 4.001 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 9909492 AMYAKXADIKDGIM-IBGZPJMESA-N 497.646 4.087 0 40 JIAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 10023837 CDRFXHVSCBDJQJ-NRFANRHFSA-N 497.979 4.462 0 40 JIAB COc1cccc(N2CCN(C(=O)c3nc(-c4cc(OC)c(OC)c(OC)c4)sc3C)CC2)c1 11866153 VOFHAHKEAFETGO-UHFFFAOYSA-N 483.590 4.115 0 40 JIAB O[C@@H](COc1c(Br)cc(Br)cc1Br)CN1CCCCC1 12436844 ZLIYKVBPVCRBEQ-LLVKDONJSA-N 472.015 4.200 0 40 JIAB O=C(Nc1ccccc1Cl)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 12437582 WVCCYMSNJWXJHJ-LVWGJNHUSA-N 453.907 4.133 0 40 JIAB O=S(=O)(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12536213 NWYULXJJGDIHNS-UHFFFAOYSA-N 488.431 4.065 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1ccc(Cl)cc1 12569395 CCOSYPJRFANVID-MHZLTWQESA-N 491.975 4.414 0 40 JIAB CN1CCN(c2ccc(Cl)cc2NC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)CC1 12605957 PFTIVLAJOBTNBS-UHFFFAOYSA-N 477.440 4.141 0 40 JIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12924954 XRQBKWKDKFZBKW-UHFFFAOYSA-N 489.538 4.341 0 40 JIAB O=C(CN1CCN(C(=O)/C=C/c2ccc(Cl)cc2Cl)CC1)Nc1ccccc1Cl 12995324 WJWCORDNGUOVNQ-SOFGYWHQSA-N 452.769 4.443 0 40 JIAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3C)n2)cc1 13141658 NDONXMXVIWXPCT-UHFFFAOYSA-N 487.651 4.104 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(OC)cc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504980 OUBIAYLRUHCOPX-MUUNZHRXSA-N 498.631 4.267 0 40 JIAB Clc1ccccc1[C@@H](c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1 13505118 GCEJDYBENVRSKA-QFIPXVFZSA-N 492.008 4.489 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c(C)c1 13506343 XCCOHMYULSCOOD-RUZDIDTESA-N 490.629 4.323 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 13585153 ZNFVZOOMRGERMQ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C(c1cc2nccc(-c3ccc4ccccc4c3)n2n1)N1CCN(C(=O)c2cccs2)CC1 13644489 WXXGOVJIHWUPJW-UHFFFAOYSA-N 467.554 4.209 0 40 JIAB CC(C)c1csc(NC(=O)c2cccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)c2)n1 14129349 KYGDCGCZVVKPER-GOSISDBHSA-N 485.635 4.331 0 40 JIAB CCOC(=O)c1cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc(C(=O)OCC)c1 14699870 BEKPJOGYMZWZLF-UHFFFAOYSA-N 463.412 4.047 0 40 JIAB CCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc21 15781467 XTEBFRQHFSWZOU-UHFFFAOYSA-N 450.626 4.132 0 40 JIAB CCn1c(C)cc(C(=O)OCC(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C(C)C)c1C 16047103 AWZOLZWGZLWTJD-UHFFFAOYSA-N 458.946 4.422 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1OC 16050893 WRDFAOZNCRUFOS-UHFFFAOYSA-N 490.537 4.149 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 16903042 BBOVCJAFAYZIMD-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)nc12 16915359 MINOVNBAZIRBAG-UHFFFAOYSA-N 467.572 4.378 0 40 JIAB Cc1ccc(-c2nc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 17336673 VVTLLFBMIUOVQL-UHFFFAOYSA-N 477.995 4.045 0 40 JIAB Cc1ccc(C)c(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1 21797682 GVHGVWKNJAWZMT-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB Cc1cccc(-n2c(SCc3cc(Cl)c4c(c3)OCCO4)nnc2N2CCOCC2)c1 22357367 UWTYBQDRDTWYJK-UHFFFAOYSA-N 458.971 4.129 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 22530445 IBZJFBVRPXNOCU-INIZCTEOSA-N 466.987 4.156 0 40 JIAB Oc1c([C@H](c2ccc(Cl)cc2Cl)N2CCOCC2)sc2nc(-c3ccco3)nn12 22852536 FOWPXOUYSSWLAG-HNNXBMFYSA-N 451.335 4.485 0 40 JIAB CC(=O)N1CCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852551 DRUZIUOPTBXFLV-KRWDZBQOSA-N 492.388 4.317 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nn3-c3ccccc3)CC2)cc1 23080108 QLSABRYMBOIDNV-UHFFFAOYSA-N 492.626 4.056 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 23128257 JQWSORXBTBCBIJ-HXUWFJFHSA-N 478.549 4.466 0 40 JIAB COc1ccc2c(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc(=O)oc2c1 23816286 HZHYDJXBTXWSDN-UHFFFAOYSA-N 453.848 4.191 0 40 JIAB C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 23936248 KZFOZMBTDCZXBQ-QHCPKHFHSA-N 456.518 4.179 0 40 JIAB CC(C)c1noc(CN2CCN(Cn3nc(-c4ccccc4)n(-c4ccc(F)cc4)c3=S)CC2)n1 24974261 FFWNIPOKOXNDHL-UHFFFAOYSA-N 493.612 4.491 0 40 JIAB O=C(COc1ccc(-c2ccccc2)cc1Cl)Nc1ccc(NC(=O)CN2CCOCC2)cc1 25082949 CDCXHQPSAYKHGF-UHFFFAOYSA-N 479.964 4.295 0 40 JIAB O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 26781177 AWXSFDIAYWWNOR-UHFFFAOYSA-N 485.628 4.187 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 32479970 BAIJVZCEQSLTRU-QUGAMOGWSA-N 497.617 4.189 0 40 JIAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 32865328 MWUUPNBIWHBMHW-LBPRGKRZSA-N 495.976 4.190 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)C[C@@H](NC(C)=O)c1ccccc1Cl 32922399 NDMZFJIVLMXVJJ-GOSISDBHSA-N 494.997 4.451 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)[C@@H](C(C)C)n1cnc2ccccc21 32932139 FTLZBYQCQJQKQE-HSZRJFAPSA-N 472.611 4.301 0 40 JIAB O=C(CCC(=O)c1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 33028355 NQLLLEFSUKDPBP-UHFFFAOYSA-N 480.542 4.250 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1Cl 33663301 CQIFFKKZPVKPDD-ZDUSSCGKSA-N 461.950 4.138 0 40 JIAB O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1 36394269 NFUSWEQWFWVNSZ-UHFFFAOYSA-N 466.335 4.235 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)c(Cl)c1 38487226 QBPLUBFXIOSMPQ-UHFFFAOYSA-N 460.925 4.028 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)NCCc1ccccc1 38654740 UBAWOMNEMNLABN-UHFFFAOYSA-N 476.627 4.315 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 38655117 INWWZNIZOJTHMC-UHFFFAOYSA-N 479.986 4.304 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)cc1OC 39327442 LQOQTMBXGBPIBB-QYECXDSLSA-N 494.547 4.266 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC 40313381 LFOKZWQYEPIHAH-KAYWLYCHSA-N 483.568 4.455 0 40 JIAB biogenic Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)cc1 40400468 SINYTMYRKCISBO-HNNXBMFYSA-N 458.305 4.193 0 40 JIAB Cc1cc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2c(Br)cccc2n1 48236059 LGAJJYKOUCQJDI-UHFFFAOYSA-N 495.421 4.319 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)N1CCc2ccccc21 57489353 JONPSDJBBOGUPA-UHFFFAOYSA-N 455.511 4.407 0 40 JIAB Cc1ccc(NC(=O)[C@H](c2ccccc2)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 58161252 UOJAVKVPKFWZGU-MHZLTWQESA-N 472.589 4.082 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 67218972 LYEWIKLOVKPCCO-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(-c3ccc(Cl)cc3)cn(C)c2c1=O 67235808 NECBZDWYONXZTO-UHFFFAOYSA-N 457.317 4.356 0 40 JIAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(C5CCCCC5)CC4)ccn3n2)cc1 67262338 FXXTWJCDMIVEFE-UHFFFAOYSA-N 475.637 4.153 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291015 KFOSTKYROHHHNT-GOSISDBHSA-N 465.575 4.057 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3-c3nc(=O)c(-c4ccc(C)c(C)c4)nn3[C@@H]21 69701059 QDDDKDFBMJYLRV-SANMLTNESA-N 466.497 4.127 0 40 JIAB CCOc1c(Br)cc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc1OC 96892224 TWPVJDOBYVZTFL-LDADJPATSA-N 485.334 4.328 0 40 JIAB CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@H](C)C2 100215279 RHFVCISMOVJBJZ-JYJNAYRXSA-N 471.648 4.027 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 100399118 ASEBZKKFJKZQKM-KMUUZFRCSA-N 486.568 4.272 0 40 JIAB COc1ccc(N/C=C2/C(=O)N(c3cc(OC)ccc3OC)C(=O)c3ccccc32)c(OC)c1 101294487 OVQWVTIXWJQECS-HMMYKYKNSA-N 460.486 4.361 0 40 JIAB CCOC(=O)[C@H](C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1)c1nc(C)cs1 103034943 OXROTGGBGJCDRT-MRXNPFEDSA-N 450.973 4.002 0 40 JIAB COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)nnc1N1CCCCC1 103371616 XNMSPZVWCIPAOO-MRXNPFEDSA-N 477.590 4.297 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\c4ccccc4nc4n3CCCCC4)cc2)C1 104027702 MPAMVBIVHYWWSN-PLRJURSBSA-N 492.645 4.170 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C/C(=O)C(C)(C)C)cc1C 105764511 VMJZNUQGUCOGKU-HWENWYDHSA-N 483.033 4.043 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 222676900 KCADPVZNHQECNL-IBGZPJMESA-N 480.586 4.223 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCCC2=O)cc1 223203907 XCAHULATMGGYPZ-JLPGSUDCSA-N 473.598 4.266 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccco2)c1C 223715938 XWKHVGQGDZPRNA-XZOQPEGZSA-N 452.580 4.067 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223825778 SMYLYIZMARMWIB-KRWDZBQOSA-N 456.970 4.477 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1 223888361 VISDXPINMJBOBY-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 224340005 VUWMHZOTQJTLJX-IBGZPJMESA-N 467.791 4.425 0 40 JIAB COCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224490635 YMTFDJAHCKQFJH-UXHICEINSA-N 457.397 4.469 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c(C)c1 224647902 HYCZLMHTLPXBOO-XMMPIXPASA-N 456.995 4.483 0 40 JIAB CCOc1ccccc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224699553 WOKFPAGTBNVXDQ-UHFFFAOYSA-N 476.639 4.124 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1C 225684860 VVBTVHHRSSMAIY-IZZNHLLZSA-N 491.661 4.456 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC[C@@H](C)C3)n2)o1 225915507 RFFZGMRJLSNXHO-CQSZACIVSA-N 455.613 4.042 0 40 JIAB COc1cccc(Oc2nccnc2C2CCN(C(=O)c3cncc(-c4cncnc4)c3)CC2)c1 257207078 BGGCRRSMHODXDU-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccnc(-c3cnn(C)c3)c2)C1 257275130 NOAOAXJWVADQLQ-FQEVSTJZSA-N 454.534 4.393 0 40 JIAB CC1CCN(CC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1 257285585 PHWKLJCJOPMNAR-MHZLTWQESA-N 490.088 4.462 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408648145 JQYNJJBZFKGIDG-ZTNFWEORSA-N 468.937 4.010 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccccc2CC)cc1 408648306 XGQOOIPCMQPVSH-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408659888 SZANDRZXNMTFPR-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408666642 OISHRPVQMZAVEG-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 408680603 NZGGJTURURKLGY-OAQYLSRUSA-N 488.537 4.440 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(C)=O)c1)S(=O)(=O)c1ccccc1 409027526 FANJJKALAUVRGV-UHFFFAOYSA-N 452.532 4.122 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 409055790 QCINMAACUMBHNK-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409114681 KVURNHDGNYCIID-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB Cc1sc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)nc1-c1ccccc1 409138212 ZMQCRTGRTYYMCX-OAHLLOKOSA-N 492.630 4.469 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 409148888 TWKCAARUQNQOBX-CQSZACIVSA-N 465.333 4.315 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1C 409335534 OTXNTMGSHGYLEI-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)c3ccc(Br)cc3)n2C)c1 409340851 BNUFFGYRODUONX-AWEZNQCLSA-N 473.396 4.352 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 409346260 LVOGPIACRIHMEG-SNVBAGLBSA-N 485.422 4.283 0 40 JIAB CC(C)c1cc(I)ccc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 409412277 DVRQPTJXYZPDSO-UHFFFAOYSA-N 484.721 4.432 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc(Cl)cc1 522243236 PBONSGLILPYSHU-OYDLWJJNSA-N 496.007 4.224 0 40 JIAB C[C@H]1C[C@]1(c1nc(=O)o[nH]1)n1c(C(=O)N(C)c2ccccc2)cc2cc(Br)ccc21 2362801523 KIAXZJLEXVRFBO-XMHCIUCPSA-N 467.323 4.140 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 642343 FUICWGAXARPFGM-GOSISDBHSA-N 451.596 4.445 0 40 JIAB COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2c1 890286 UZQRUFQVPKNWEC-XMMPIXPASA-N 456.550 4.181 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913514 VLQSYGWNVFWKAL-UHFFFAOYSA-N 450.516 4.023 0 40 JIAB COc1cc(-c2noc([C@@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)cc(OC)c1OC 1364139 RQFQPZGBSWYIFF-OAHLLOKOSA-N 457.914 4.436 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)s1 2628769 JWOKQOAYMBCBIH-UHFFFAOYSA-N 470.620 4.441 0 40 JIAB aggregator CCOC(=O)c1c(NC(=O)CSc2nnc(C)n2-c2ccccc2)sc(C(C)=O)c1C 2656516 BJSKNVJPSABWEW-UHFFFAOYSA-N 458.565 4.056 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc2c(c1)OCO2 3311894 ZAYPNGAEKQLNFK-UHFFFAOYSA-N 458.879 4.178 0 40 JIAB CNC(=O)COC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(-c2ccccc2)cc1 3336984 GOKPTCHLXYKLQC-HYARGMPZSA-N 461.514 4.209 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ncc(-c4ccccc4)o3)n2C)c1 3450016 ZXNGTFLPSMUGJA-UHFFFAOYSA-N 483.619 4.460 0 40 JIAB CCOCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6195285 ZGXUADGIYPGOFC-UHFFFAOYSA-N 497.661 4.200 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NC2CCCCC2)cc1 6239764 MGRLEPXIPFQEBY-UHFFFAOYSA-N 479.602 4.475 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)nc1C 6244960 HVYICQBGBOKTIW-UHFFFAOYSA-N 455.565 4.090 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1 8617177 JVRQDKHSWASJEC-UHFFFAOYSA-N 482.556 4.204 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1ccccc1C(=O)N1CCCC1 8722804 ZJRSVLNPZHCURW-UHFFFAOYSA-N 482.172 4.465 0 40 JIAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8777496 MDWYWZHPACGHRQ-MRXNPFEDSA-N 470.967 4.440 0 40 JIAB CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCOC)ccc1O 8845174 ICRBYCXZKBSFIO-QHCPKHFHSA-N 471.941 4.430 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(OC)cc3OC)cs2)c1 8851119 MOECTUNIVYXBBN-UHFFFAOYSA-N 473.576 4.081 0 40 JIAB Cc1cc(N2CCN(Cn3cc(CCC(=O)N4CCOCC4)c4ccccc43)CC2)nc2ccccc12 8993123 IQBQLDAIGOPFCR-UHFFFAOYSA-N 497.643 4.069 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CCC3)ccc2OC)cc1Br 9116178 KSZVPTZWCPZDIP-UHFFFAOYSA-N 469.357 4.006 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)CSC3)cc1 9404508 SYGUCOVTSCNGKA-UHFFFAOYSA-N 482.631 4.354 0 40 JIAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@H]3c2cn(C)c3ccccc23)cc1 9430909 VVDSQIZZRORZST-SANMLTNESA-N 498.583 4.061 0 40 JIAB Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nncn2C)cc1 9443956 DLFNELGYMXGSDV-LJQANCHMSA-N 470.396 4.356 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1 9464352 CLEXAJNEDLTYLS-JOCHJYFZSA-N 472.570 4.461 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc(-c4cccs4)n[nH]3)n2)c1 9464358 XGRADZUGWALKKT-UHFFFAOYSA-N 459.578 4.405 0 40 JIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9464495 OZHGDIBZXQOXGB-OAQYLSRUSA-N 484.647 4.247 0 40 JIAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)N1CCN(c2nccs2)CC1 9576081 NYGSVOVVSQQFPA-OAHLLOKOSA-N 497.671 4.079 0 40 JIAB CCOc1ccc2nc(N(CCN(CC)CC)C(=O)c3cccc(S(C)(=O)=O)c3)sc2c1 9707938 NFIQFEPIBDTQHS-UHFFFAOYSA-N 475.636 4.087 0 40 JIAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9779987 DYRCTJYAMRWWLI-WMZHIEFXSA-N 477.634 4.087 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 9832371 UTIPBJWMSXOAQJ-UHFFFAOYSA-N 461.565 4.088 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1C 9974095 GGLRRKFRZQLGFS-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)OCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 9982309 STLMGNNLFHLTQZ-UHFFFAOYSA-N 497.598 4.039 0 40 JIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2Cl)cc1NC(=O)COC(=O)c1nccnc1N 10140848 WQWCEQANBKBWJA-UHFFFAOYSA-N 495.344 4.066 0 40 JIAB CS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1 10252895 PVSKVBPRYIUDKI-UHFFFAOYSA-N 455.536 4.010 0 40 JIAB Cc1cc(I)ccc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2 10800943 JYTQDNVOAKZIMK-UHFFFAOYSA-N 453.320 4.298 0 40 JIAB O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12528552 CTZWNWLKVZYIIK-UHFFFAOYSA-N 481.540 4.345 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 12712844 MFBLGIMUORTULF-VWLOTQADSA-N 477.540 4.096 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(F)c(Cl)c2)cc1)S(=O)(=O)c1cccs1 12751699 BYRVRQROOVINAE-UHFFFAOYSA-N 454.932 4.383 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NC(=O)Cc1c(C)nc2nc(SC)nn2c1C 12753948 GLRDOGLWFYUILB-UHFFFAOYSA-N 484.807 4.459 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(C)C 12862418 GZIZTRAXCHFWLE-UHFFFAOYSA-N 490.025 4.392 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031179 PIEZXZQXENFIKW-MHZLTWQESA-N 484.604 4.380 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccncc1 13508116 CYAMEJIYTVADQH-SANMLTNESA-N 488.588 4.190 0 40 JIAB Cc1cc(Cl)cc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)c1 13578993 IMYZSZBFMMNEAJ-PMACEKPBSA-N 470.909 4.049 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 13682908 COKUOEBQSYORMJ-UHFFFAOYSA-N 495.576 4.280 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683417 MCDLZGIAJVLEBF-HOYKHHGWSA-N 485.005 4.434 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(I)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712056 SUCBWGISHWFXCZ-INIZCTEOSA-N 492.766 4.128 0 40 JIAB CC(C)COc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 13810703 APMRVJQASKFCGL-FQEVSTJZSA-N 480.424 4.313 0 40 JIAB O=C1CN(C(=O)CN(c2cccc(Cl)c2Cl)S(=O)(=O)c2ccccc2)c2ccccc2N1 13858148 KEJNGNWWQVMRKP-UHFFFAOYSA-N 490.368 4.174 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc6c(c5)OCO6)c(=O)n42)c2ccccc2CC3)c1 13915794 OHZRXTLLBVFRDZ-XGLZOBASSA-N 494.572 4.056 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)C1=O 14252138 BMCPGURMYHIZBO-NDEPHWFRSA-N 495.539 4.050 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 14271440 YRQCOCORSDBRGK-UHFFFAOYSA-N 456.984 4.179 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc4c(c3)OCO4)S(=O)(=O)CC)ccc21 14399132 HTZFPSYWZVNAKD-UHFFFAOYSA-N 479.558 4.338 0 40 JIAB COc1cc2ccccc2cc1C(=O)OCC(=O)N1CCN(Cc2ccc(Cl)s2)CC1 14674860 MTRDOOBZNVQYST-UHFFFAOYSA-N 458.967 4.065 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1OC 16188479 QHBSKUXAERRCRA-UHFFFAOYSA-N 472.588 4.114 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1)Cc1ccccc1 20015783 ZCGILOMFFMIHQU-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1OC 21124821 ZEUUORSZRJIEKE-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 21579890 NSRPTPKWAKGZJB-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB COc1cccc(CNC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](Cc4ccccc4)C(=O)N23)c1 21644499 LCPTVJSZBUQUBS-HOYKHHGWSA-N 498.608 4.335 0 40 JIAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccc1C(F)(F)F 22227374 FEZBWXXJTASVIM-UHFFFAOYSA-N 454.514 4.289 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(OC)cc1 22522306 ORRSMFQRYFPNJD-NRFANRHFSA-N 450.988 4.404 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 22931919 GHIBJZZIKVOOHT-UHFFFAOYSA-N 473.499 4.129 0 40 JIAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)c2ccc(CCCNC(C)=O)cc2)cc1 23297209 DYOYWTDOBCAWJS-UHFFFAOYSA-N 475.545 4.332 0 40 JIAB Cc1sc(-n2cccc2)c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c1C 23690698 LXSUSJXFRYXFHX-UHFFFAOYSA-N 470.041 4.017 0 40 JIAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(Cc4cccs4)n3C3CC3)n2)cc1 23983165 GZWQFVQNFWXXJI-UHFFFAOYSA-N 450.597 4.377 0 40 JIAB CCc1ccc(-c2noc(CSc3nnc(-c4ccc(F)cc4)n3CCN3CCOCC3)n2)cc1 23989301 UANLLVRSLIJTLJ-UHFFFAOYSA-N 494.596 4.321 0 40 JIAB O=C(CCN1CCC(NS(=O)(=O)c2ccccc2)CC1)Nc1ccccc1Oc1ccccc1 25051026 MYQRNCDXQIYXJN-UHFFFAOYSA-N 479.602 4.250 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(Cl)c1 30853626 LBIYYLLHRXVXHZ-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB COc1ccc(-c2noc(COC(=O)[C@H]3CCCC[C@H]3C(=O)N3CCc4ccccc43)n2)cc1OC 32559050 QCCSUIXZNDVWOH-UXHICEINSA-N 491.544 4.193 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1ccc(O)c(OC)c1 32623551 PKALMQPMJUFVEI-QFIPXVFZSA-N 470.953 4.438 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12 32738741 QLLOVADWRAOFFA-RMKNXTFCSA-N 471.332 4.437 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cc(Br)cc(Br)c1O 32810734 KDQQJYSZNYCYHX-UHFFFAOYSA-N 479.172 4.434 0 40 JIAB COc1ccc(S(=O)(=O)c2c(C(=O)N3CCC(C)CC3)cnc3ccc(F)cc23)cc1OC 33249322 IZVIRRDGZZGIPX-UHFFFAOYSA-N 472.538 4.096 0 40 JIAB COc1cccc(-c2nc(CSc3nnc(N4CCCC4)n3C[C@@H]3CCCO3)cs2)c1 40025641 PPJXFEGBZAHVLI-IBGZPJMESA-N 457.625 4.482 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc5[nH]cnc5c4)CC3)c3ccccc3n2)cc1 40158578 GXTUZCMFMMGKRE-UHFFFAOYSA-N 491.551 4.385 0 40 JIAB C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C(C)(C)C)cc1 44906156 QWKVTDXXDDWAMO-JLTOFOAXSA-N 450.988 4.042 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(CCc3nc4ccccc4[nH]3)o2)cc1 49448401 NWFNGJCSWDEUAH-UHFFFAOYSA-N 479.562 4.419 0 40 JIAB COc1ccc(-c2ccc(=O)n(CC(=O)NCCC(c3ccccc3)c3ccccc3)n2)cc1 49549174 VTEKJMDKQPYOBK-UHFFFAOYSA-N 453.542 4.257 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1 57589606 HSNRXMAXFBKHDI-MHZLTWQESA-N 494.599 4.491 0 40 JIAB CCOc1ccc([C@H](CNC(=O)[C@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC 60298092 HENXIDVHBGVCMK-IDISGSTGSA-N 477.605 4.470 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 67205674 ARFKDIORAXHRTE-UHFFFAOYSA-N 487.940 4.021 0 40 JIAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc(Cl)cc1 67255393 VMDCDIBDZUYNHL-UHFFFAOYSA-N 460.346 4.129 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cc3ccc(O)cc3oc2=O)cc1 95471152 NMRZVFBQRVTXMA-UHFFFAOYSA-N 464.499 4.169 0 40 JIAB CCOC(=O)[C@@H]1[C@H]2CC[C@@H](N1C(=O)OCc1ccccc1)C21CCN(C(=O)OC(C)(C)C)CC1 101328938 VAQUSINGXSODNH-NJYVYQBISA-N 472.582 4.366 0 40 JIAB in-vitro Cc1cc(=O)oc2cc(NC(=O)C34C[C@@H]5C[C@@H](C3)CC(n3cnc(Br)n3)(C5)C4)ccc12 102519102 BRRDXRLONWRYPA-XIOXLVNTSA-N 483.366 4.390 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 142841264 UXIHSKNUKCEMID-KDSDTBODSA-N 450.563 4.327 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223241249 LYJLUMCGUKJPRB-HSZRJFAPSA-N 466.965 4.114 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2cccc3ccccc23)cc1C(=O)N1CCC(C)CC1 223539836 BVARXGLVGSPINB-UHFFFAOYSA-N 482.602 4.078 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCCN1CCOCC1 224161077 AAEGLDNFYOOZTE-UIOOFZCWSA-N 475.662 4.399 0 40 JIAB CCCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 225470077 DLPVRQVJSYHRKM-CYBMUJFWSA-N 467.013 4.016 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225526094 ZEJVKKWKAGSITP-AMDXRBSFSA-N 475.618 4.063 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 225546161 SZABPPHAMFECQI-YADARESESA-N 456.583 4.113 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2)c1 225940327 QDYHCFYJLZWGIF-QFIPXVFZSA-N 450.604 4.414 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCC2)n1 226006143 BSVBRYFQMKMKPI-FQEVSTJZSA-N 479.698 4.411 0 40 JIAB Cc1ccnc(Nc2cc([C@@H]3CCCN(S(=O)(=O)c4ccc(F)c(F)c4)C3)nc(C)n2)c1 257283049 OWOMCJSUOFNVMR-MRXNPFEDSA-N 459.522 4.079 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)cc1NCc1ccncc1 257306147 STCTWHDIIWIGIR-RBJSKKJNSA-N 472.564 4.420 0 40 JIAB Cn1cnc(C(=O)NC[C@@]2(c3ccccc3)CC[C@@H]3O[C@H](c4ccccc4)C[C@H](O)[C@H]3CC2)c1 257317742 VKYABRCVGARETQ-ANZRSOPBSA-N 459.590 4.169 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccccc1OC)S(=O)(=O)c1ccccc1 260836890 BAUSZNQYRGXDHF-LJQANCHMSA-N 468.575 4.167 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)c1 408553694 QDZYZNFMDHULOK-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 408581964 BFSRURWYYHTQRM-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl 408617500 GSHBKKDJTSXJGJ-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408662997 NEWPKNVWTXOVOY-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@@H]21 408664870 POFUXABPDJINJO-YWASFDNLSA-N 498.457 4.203 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)c3)C(=O)[C@H]21 408666696 RNVDOFOYEGPYPF-KIXAIZAISA-N 499.350 4.491 0 40 JIAB COc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(OC)c3)C(=O)O2)cc1 408949781 IUSLXWNCPHWOBX-MOSHPQCFSA-N 499.928 4.469 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409067493 YHEQCTNQWUKIJV-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409146451 SUFSWXLFDFIYJW-QFIPXVFZSA-N 465.623 4.142 0 40 JIAB Cc1cccc(C2(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@H]3CCS(=O)(=O)C3)CCCC2)c1 514328791 CAAINWTVKHAUIQ-NRFANRHFSA-N 492.645 4.484 0 40 JIAB CCC(=O)N1CCO[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 585287147 UXAHAVATMZSLHV-RUZDIDTESA-N 458.986 4.084 0 40 JIAB Cc1ccc2nc([C@H]3CCCN(C(=O)c4ccc5c(c4)S(=O)(=O)c4ccccc4C5=O)C3)[nH]c2c1 589694558 PEHDYNBQRYFDSN-SFHVURJKSA-N 485.565 4.268 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1)c1ccccc1 666079 JETUNRTYYMFZRM-GOSISDBHSA-N 466.559 4.069 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)cc2c1 879584 HJRWWJWGAJSFOP-UHFFFAOYSA-N 467.591 4.188 0 40 JIAB COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)Cl)cc23)cc1OC 1074484 NMLJPDLYXOAWJS-UHFFFAOYSA-N 474.913 4.182 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccc(OCC(N)=O)cc1)N(c1nc(C)c(C)s1)C3=O 1105817 LKTZKFWFQRNIOR-QFIPXVFZSA-N 489.553 4.097 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5ccccc5Cl)CC4)ncnc23)cc1 1370802 UCTITYUOKZMUNT-UHFFFAOYSA-N 465.966 4.378 0 40 JIAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(Cl)c1 2690377 BVZUJNVHHOHOPN-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1OC 3355468 HTTUMIHLTUXVNM-UHFFFAOYSA-N 468.531 4.430 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 4121729 CWDDZYVCBFBCTJ-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB COc1ccc([C@H]2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1 8671214 MEZAVJNOAZTJPC-XMMPIXPASA-N 468.557 4.142 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(-c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)cs2)c(C)c1 8703932 UIWGEWBYKMGCJE-GOSISDBHSA-N 457.621 4.386 0 40 JIAB NC(=O)Cn1c(CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)nc2ccccc2c1=O 8761974 VTNIDVJSLRYHEH-UHFFFAOYSA-N 495.008 4.201 0 40 JIAB COc1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 8762620 UWEWNSZIBFLQTH-HZPDHXFCSA-N 489.619 4.008 0 40 JIAB CC1(C)Cc2c(sc3c2c(=O)n(C2CCCCC2)c(=O)n3CC(=O)c2ccccc2)CO1 8769939 RMRGINPLURVPEQ-UHFFFAOYSA-N 452.576 4.464 0 40 JIAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2 9105114 VIFNQQVPPNXBLO-SFHVURJKSA-N 488.569 4.384 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)N3CCCC[C@@H]3C)n2-c2ccccc2)cc1 9336355 OUQPJVFDILLBJO-SFHVURJKSA-N 452.580 4.348 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl 9424486 MCBBQLSRDTVFSS-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB CCOC(=O)c1c(NC(=O)COCc2cc(-c3ccc(F)cc3)on2)sc(C(C)=O)c1C 9436221 FZCOQRXLWJFAQE-UHFFFAOYSA-N 460.483 4.385 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)Nc3ccc4c(c3)OCCCO4)s2)cc1 9608443 IJKGPFDXVKQMOG-UHFFFAOYSA-N 458.565 4.051 0 40 JIAB Cc1ccccc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9663591 PNVTVQGLFIWHPX-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Cl)cc1F 9665407 LGJFBHHIMBCCOF-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB CN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)S(=O)(=O)c1ccc2ccccc2c1 9765767 AAPUVVCAPLEVBH-HXUWFJFHSA-N 479.627 4.476 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)n2-c2ccccc2)c1 9768156 CFCZOYYURZBOAU-QFIPXVFZSA-N 498.674 4.007 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Br)cc1F)S(C)(=O)=O 10331164 YOPAUQSMNJEGCA-NSHDSACASA-N 463.756 4.343 0 40 JIAB CCOc1ccccc1C(=O)NCC(=O)Nc1nc(-c2ccc(Br)s2)cs1 10573876 MBJBXILEUWXKRK-UHFFFAOYSA-N 466.382 4.401 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCc4ccccc4C3)c12 11696190 FSTFXTJDSYVECI-IBGZPJMESA-N 492.626 4.026 0 40 JIAB Cc1cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2c(C)cccc12 11907900 NLMPSBZWFYUXMC-UHFFFAOYSA-N 495.630 4.015 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 12488339 WKQZGROLCRJTRT-QHCPKHFHSA-N 497.617 4.154 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)cc1 12583466 NPYJQMHAFJWUTB-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCCC[C@@H]1c1nc3ccccc3s1)n2CC 12628069 NRQRPLVPHIYSNE-QGZVFWFLSA-N 466.611 4.043 0 40 JIAB Cn1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nc2scc(-c3cccs3)c2c1=O 12793712 UHWPGBPPKUEOFX-KRWDZBQOSA-N 496.683 4.206 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031182 PIEZXZQXENFIKW-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(C)c(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 13057078 UALKMSJXBZDJND-UHFFFAOYSA-N 498.649 4.045 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(Cl)cc1 13146388 OGOHGWPEULBMND-UHFFFAOYSA-N 493.368 4.267 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 13494243 FUYCERWWAGFTIO-UHFFFAOYSA-N 464.573 4.268 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccnc2)cc1 13505734 WABJMOMXPHDSJZ-SANMLTNESA-N 489.576 4.238 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(Cl)cc2)o1 13506632 OZLIYUPVFNDFCJ-QHCPKHFHSA-N 483.952 4.398 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1F 13508124 HWZASNJBYCJFLM-RUZDIDTESA-N 492.551 4.075 0 40 JIAB COc1ccc(C(=O)Oc2c(Cl)cc(/C=c3/sc4nc5ccccc5n4c3=O)cc2OC)cc1 13640778 CVHNSFPMTCXUEZ-FYJGNVAPSA-N 492.940 4.347 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 13671388 LYNUVXQCLKBXLS-ZDUSSCGKSA-N 473.378 4.272 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 13672815 CPUVRORUZIQJNQ-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)Nc1ccc2c(c1)OCCO2 14246647 KFMRECZRFJMTCB-UHFFFAOYSA-N 498.358 4.297 0 40 JIAB C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C[C@@H](C)O1 14543872 NMVMXYJQWHYYAW-BETUJISGSA-N 476.904 4.409 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)C2=O)cc1 15231364 YWSPUTJAXUAFOW-WOJGMQOQSA-N 480.864 4.348 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc(OC)c1OC 15438765 YRSYWVWLWBOKKE-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)Nc2ccc(OC)cc2)cc1 16217131 RCKFVGIZZOYKOJ-UHFFFAOYSA-N 476.558 4.423 0 40 JIAB COc1cc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc(OC)c1 16844960 VEMPPXRVYQLWBH-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cccc(C)c3)CC2=O)c1 16903106 BWUBOTLCAFNDSL-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB O=C(Cc1ccccc1)NC(=S)Nc1cc(I)ccc1C(F)(F)F 18210619 JXLDMUFUNFPSCQ-UHFFFAOYSA-N 464.250 4.366 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19499730 SFLJKYWGKSURHI-HXUWFJFHSA-N 459.520 4.144 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)C2CCCCC2)cc1 20015492 RKRJCGYUMYYMAB-IBGZPJMESA-N 474.623 4.295 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 20022436 ADXODAYUKUDAJQ-QGZVFWFLSA-N 472.538 4.200 0 40 JIAB COc1cc(NC(=O)CN2C(=O)C(c3ccc(F)cc3)=NC23CCCCCC3)cc(OC)c1 20436703 YIJMVWIAPCPGJC-UHFFFAOYSA-N 453.514 4.163 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1 22247937 XNOLHWIMPCULSE-CLJLJLNGSA-N 478.614 4.169 0 40 JIAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)cc2c1 26545609 XIVYCKAMMQDYOD-UHFFFAOYSA-N 478.401 4.305 0 40 JIAB Cc1ccc(C)c(OCc2nnc(SC[C@H]3CSc4nnc(-c5ccncc5)n43)o2)c1 32777150 HWYPGPDZWGTXSQ-MRXNPFEDSA-N 452.565 4.358 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccccc4O)CC3)c3ccccc3n2)cc1OC 32913586 GMRLDZQIBFEPQE-UHFFFAOYSA-N 497.551 4.223 0 40 JIAB CN(C)c1nc2cc(C(=O)NCc3cccnc3)sc2n1-c1ccc(Br)cc1 32916094 PXTWXBKWGKIZPN-UHFFFAOYSA-N 456.369 4.241 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)c1ccc(S(C)(=O)=O)cc1 32932260 WEVCEPCFRQAHMD-SJKOYZFVSA-N 475.920 4.004 0 40 JIAB Cc1cccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccco3)OCO5)n2)c1 33130607 SWVGDXMRKJOYCE-UHFFFAOYSA-N 474.498 4.417 0 40 JIAB O=C(N[C@H](Cc1ccccc1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 35361655 RURVVMKGIKJVQL-WIOPSUGQSA-N 466.578 4.327 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 36370283 PALCYXHBMKCQPM-NTKDMRAZSA-N 473.639 4.426 0 40 JIAB O=C(CN1CCN(C(=O)c2cc3c(F)cccc3s2)CC1)Nc1ccc(OC(F)(F)F)cc1 36442621 IPWBYDLEDJOZOJ-UHFFFAOYSA-N 481.471 4.336 0 40 JIAB O=C1C[C@H](c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)N2N=CNC2=N1 38311062 IETCJNLKQAZOBH-OAHLLOKOSA-N 496.134 4.106 0 40 JIAB CCc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]n2)c1 38703940 UCXRNIMTFWUCGT-INIZCTEOSA-N 468.579 4.018 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 40717582 BRRIYWVFFOOVIR-UHFFFAOYSA-N 474.399 4.161 0 40 JIAB Cc1ccccc1C(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41089757 QPCWCABRPQBITB-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB COc1ccccc1CCNC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2 62001671 SYGZIMCVTMNLQZ-LICLKQGHSA-N 467.562 4.319 0 40 JIAB biogenic Cc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)Nc3ccccc3C)n2)cc1 64605166 PIYDZNBBZUZVRV-UHFFFAOYSA-N 452.514 4.418 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(N3CCC(CO)CC3)cn2)[C@H]1c1ccccc1OC 65551296 GXKUTXTYQHBPSL-WNCULLNHSA-N 494.636 4.017 0 40 JIAB O=C(O[C@H]1CCCC[C@@H]1C(F)(F)F)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 65576355 YQFCJHFLKBAIIC-HOCLYGCPSA-N 455.445 4.030 0 40 JIAB C[C@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)c1ccc(F)cc1 67318273 FVWDOHOUOWAGQF-INIZCTEOSA-N 469.476 4.130 0 40 JIAB CC(=O)c1ccc(N2CCN(c3c(C(=O)N4CCSCC4)cnc4ccc(F)cc34)CC2)cc1 72328425 PSKMRNVURDWAIF-UHFFFAOYSA-N 478.593 4.092 0 40 JIAB CCOC(=O)c1csc(NC(=O)c2sc(-n3cccc3)nc2-c2ccc(OC)cc2)n1 72402757 XMBFYPCBXATTGX-UHFFFAOYSA-N 454.533 4.495 0 40 JIAB COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 96335793 JRHUNPABBLSEHD-IRLDBZIGSA-N 456.878 4.255 0 40 JIAB O=C(C1CCCCC1)N1CCc2nc3cc([C@@H]4CCCN(C(=O)C5CCCCC5)C4)nn3c(O)c2C1 100493019 JMNIPAVVGOEBAA-OAQYLSRUSA-N 493.652 4.186 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101210284 RCRXMLUHTZJIIZ-ARNLJNQMSA-N 474.513 4.072 0 40 JIAB O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1ccc(Br)cc1 102706349 ZCMRRNONLDUFPW-PWRODBHTSA-N 465.303 4.206 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1OC 103031912 WLIASRLROWGXHZ-BIZBXSGISA-N 458.580 4.059 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1Cl 108990954 PASFISPQKMQVAG-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)c1 222841680 RTFOYMUMMSZBQF-MOSHPQCFSA-N 462.893 4.379 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223075972 BEUQAGIBUHLBRL-KAYWLYCHSA-N 472.585 4.001 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(C)cc4)s3)CC2)cc1 223087015 GZTLFVOIRSSCMQ-UHFFFAOYSA-N 470.620 4.002 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 223503672 ZSIRIODWIGNNGG-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223698115 USENKLQNJQAIMD-NHCUHLMSSA-N 485.407 4.170 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(COC)c2)c2ccc(C)cc2)cc1 223730248 DMJQKMGBXDTQSW-UHFFFAOYSA-N 468.575 4.374 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1Br 223802536 JQEIHPXZJVRFPV-HNNXBMFYSA-N 465.363 4.083 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1C 224054902 DSLIIWWVARUACI-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1Br 224382870 AFRNYDYLBFWFGK-FQEVSTJZSA-N 479.390 4.473 0 40 JIAB CC1(C)C[C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c2ccccc2O1 224431157 IAEJHCSHVUGMNU-HNNXBMFYSA-N 478.983 4.025 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224763739 WBNKTKMREBDSND-UHFFFAOYSA-N 485.537 4.011 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c(OC)c1 224801589 LWXBZWZMLHTLNL-GKVQRAMASA-N 464.591 4.256 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 224850723 XQGIMLABCJRLQD-QGZVFWFLSA-N 493.467 4.431 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1 225211352 LLMXZILVWBSVGJ-GOTSBHOMSA-N 463.607 4.400 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1Cl 225232536 GHBIREDKJAEKPZ-NHCUHLMSSA-N 456.955 4.398 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)C(=O)c2ccc(Cl)cc2)cc1 226399583 FVXXWBXYTCBORZ-NENAYYCWSA-N 462.933 4.006 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1C 260710470 HOTKULMLWADVPR-KRWDZBQOSA-N 495.439 4.422 0 40 JIAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260756031 DWHVNYQTAZDINO-JOCHJYFZSA-N 499.677 4.017 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1Cl 260924546 ILKYLYFCKZLKPP-DLBZAZTESA-N 453.004 4.306 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc21 408598018 YVSGNSKGLCHAAS-INIZCTEOSA-N 481.574 4.137 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1 408621817 PAZKQPVGBDBEBE-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 408639718 YDONZQFHVSFWGI-UHFFFAOYSA-N 494.314 4.030 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408657750 HOCHVSGKCPWZGJ-WZBLMQSHSA-N 485.323 4.100 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 408671064 YHZFOSQPPPGYND-OAQYLSRUSA-N 496.441 4.095 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)C(C)C)c1 409054092 MMNDHJKYBCFTSH-AVRDEDQJSA-N 465.623 4.220 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409061578 FXKNEVBGOCCDHP-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)c2ccccc21 409203103 UODXYGVDFLCBFM-HAHDFKILSA-N 490.585 4.173 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2C)n1CC 409330012 IWQZNKSYLWFUOR-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409339108 DZXLEWYCYAZLNG-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409360433 PWOTXTJGAZWLJN-UHFFFAOYSA-N 482.368 4.481 0 40 JIAB CCc1nccn1CCOc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OC 585270107 BVEWIECKKZJFCX-NDEPHWFRSA-N 497.611 4.468 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OCCCn1cc(C)cn1 585274112 WBYBVXDCSZTWKL-UHFFFAOYSA-N 483.584 4.214 0 40 JIAB OC[C@H]1[C@H](O)C[C@@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382110 DWQFHNFCQHTURR-DAVBRLECSA-N 493.476 4.131 0 40 JIAB biogenic,in-vitro Cc1cc(C)c(S(=O)(=O)N2CCC(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)c(C)c1 618255825 AIMMFYYIPTXHMG-UHFFFAOYSA-N 496.599 4.001 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccccc2OC)Cc2cc(F)c(F)cc21 643581342 MFLZUZKCTAJCOF-UHFFFAOYSA-N 473.564 4.013 0 40 JIAB CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1 1528329548 ROYICBBZEVCNPX-GOTSBHOMSA-N 452.551 4.062 0 40 JIAB CN(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2nc(CC3CCCCC3)[nH]c2c1 1629330953 WGJKTIZJEDCIJE-HXUWFJFHSA-N 457.619 4.469 0 40 JIAB Cc1nn(C)cc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@@H]2c2ccccc2)CC1 2037978374 SKENQFWWNYCQCW-MHZLTWQESA-N 457.622 4.440 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2OC)s1 1221441 HJRUEUOQPXOOEA-UHFFFAOYSA-N 452.565 4.088 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2151767 JDYQDURIGJFBEK-JOCHJYFZSA-N 471.575 4.497 0 40 JIAB biogenic CCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)s1 2333341 AITFEBQEIXSQDK-FQEVSTJZSA-N 463.515 4.369 0 40 JIAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 2979064 VDCZIIXZVHYTSM-BXTJHSDWSA-N 453.391 4.494 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1cccc(Cl)c1 3294579 MDFBJVVKNBZVTE-UHFFFAOYSA-N 461.934 4.418 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1C 3428413 OULSDXNIHVWNFF-ZDUSSCGKSA-N 490.965 4.221 0 40 JIAB Cc1sc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)n(C3CCCC3)c(=O)c2c1C 3447660 KNADMDBXOPOMQA-UHFFFAOYSA-N 471.604 4.327 0 40 JIAB CCc1cccc(C)c1NC(=O)CCc1nnc2s/c(=C\c3cccc4ccccc34)c(=O)n12 5813522 FLLKVUGVRCMUGX-JWGURIENSA-N 468.582 4.294 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C[C@]4(C)[C@@H](c5ccc(=O)oc5)CC[C@]4(O)[C@@H]3CC[C@@H]2C1 8382441 LSVBISYQIASKDL-UTJCBINUSA-N 486.605 4.354 0 40 JIAB biogenic,in-vitro CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC(C)C 8612096 BWIMIFAVOSBAEU-MHZLTWQESA-N 478.520 4.203 0 40 JIAB CCCCNC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 8694514 LSVNKSNNYYNAGT-MOPGFXCFSA-N 457.987 4.283 0 40 JIAB Cc1cc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)c(C)n1Cc1ccco1 8938115 MFMTYRJOHXVBCG-FNORWQNLSA-N 494.038 4.007 0 40 JIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2c(n1-c1ccccc1)CCCC2 8965624 IKAKCHLRKWIMML-UHFFFAOYSA-N 452.555 4.079 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(C)c(C)c2)c1 8995201 QGQUEPMKKAHQGJ-UHFFFAOYSA-N 472.589 4.118 0 40 JIAB CCCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c2ccccc2c1=O 9284947 BWKDWVDHXOWFKE-UHFFFAOYSA-N 482.606 4.014 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3ccc(Cl)cc3)scc12 9381707 PHPVEYZKNIRKMZ-UHFFFAOYSA-N 497.960 4.467 0 40 JIAB Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCC(=O)OCC(=O)c3ccccc3)cc2)cc1 9445895 YKSKCUOGSBCQFV-UHFFFAOYSA-N 487.508 4.180 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c2n1 9589239 RSNJOXPUBMCTQG-UHFFFAOYSA-N 499.347 4.229 0 40 JIAB CC[C@@]1(C)NC(=O)N(CC(=O)N(Cc2ccccc2OC)c2nc(-c3ccc(C)cc3)cs2)C1=O 9592310 IBVUKXBUBNIEIL-AREMUKBSSA-N 492.601 4.381 0 40 JIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C 9608558 FREBCBUCCKEXMP-UHFFFAOYSA-N 491.573 4.092 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 9672376 RUWGWPIHTLXVLL-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 9871712 HPPGICNCKTUDRK-UHFFFAOYSA-N 495.505 4.351 0 40 JIAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9883384 NEANYHMMWGUNGP-SECBINFHSA-N 466.510 4.417 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 9934050 OYMAZNZLPALKRP-QFIPXVFZSA-N 463.534 4.280 0 40 JIAB O=C(COc1ccccc1)Nc1cc2c(cc1C(=O)c1ccc(Br)cc1)OCCO2 9972086 KYWODMVWNMDYHB-UHFFFAOYSA-N 468.303 4.469 0 40 JIAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2cccc(Cl)c2)c1 10131241 TTZRSRMIFXPIOM-FGZHOGPDSA-N 495.915 4.431 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)ccc2OC)cc1 10219403 DSKBWLHSMHKXET-CBZJRKILSA-N 479.577 4.446 0 40 JIAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)cc1 10273782 XFVZSEGNBKMQGZ-MHZLTWQESA-N 474.582 4.027 0 40 JIAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1C 10693544 MTTZJZDZDDLEQL-UHFFFAOYSA-N 499.416 4.269 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(Cl)cc1 10919116 NRFOLJGYKPZLIY-QHCPKHFHSA-N 461.027 4.497 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCO[C@@H](C)C3)n(-c3cc(C)ccc3C)c(=O)c12 11394204 ATUWUVAHILXRNG-INIZCTEOSA-N 471.648 4.274 0 40 JIAB CCn1c(SCC(=O)Nc2nnc(C(F)(F)F)s2)nnc1-c1cc2ccccc2o1 11410901 MKLOWXFYZWPBAS-UHFFFAOYSA-N 454.459 4.312 0 40 JIAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C)C(=O)NC(=O)NC1CC1 12469050 QTJZMMHIEPPEOS-JSGCOSHPSA-N 461.657 4.163 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 12735591 FQAQMPNCLMDSMU-DEOSSOPVSA-N 462.525 4.273 0 40 JIAB Cn1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nc2scc(-c3cccs3)c2c1=O 12793705 UHWPGBPPKUEOFX-QGZVFWFLSA-N 496.683 4.206 0 40 JIAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c(=O)[nH]c1=O 12799951 QZLBGQQXKHLBBN-UHFFFAOYSA-N 498.653 4.111 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)/C=C/c1ccccc1 12825514 PXQRLONQSRWXQM-CECJQHFESA-N 480.586 4.388 0 40 JIAB O=C(NCCSc1ccc(Br)cc1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 12926974 WVQCDFFCPQNFJH-NQIIRXRSSA-N 477.449 4.248 0 40 JIAB O=C(OCc1nnc(C(=O)NCc2ccc(F)cc2)s1)c1ccc2[nH]c3c(c2c1)CCCC3 12948035 HJEOQAZVUCUBMJ-UHFFFAOYSA-N 464.522 4.324 0 40 JIAB Cc1cccc2sc(N(Cc3ccccc3)C(=O)CN3CCN(C(=O)c4ccco4)CC3)nc12 13128715 XERIJRHEUMRSEU-UHFFFAOYSA-N 474.586 4.189 0 40 JIAB Cc1ccc(C)c(-n2c(S[C@H](C(=O)NC(N)=O)C(C)C)nc3sc4c(c3c2=O)CCCC4)c1 13137593 XQSDLAAPCBKQPJ-IBGZPJMESA-N 484.647 4.254 0 40 JIAB COc1cccc(N2CCN([C@H](c3ccc(C)cc3)c3nnnn3CCc3ccccc3)CC2)c1 13505450 VDLCAOPFEQXPSX-HHHXNRCGSA-N 468.605 4.144 0 40 JIAB COc1cccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13648181 FMGJQBPZOWGEDB-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13685980 KDDFOVBOHBLLGF-FOIQADDNSA-N 466.003 4.052 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nc2ccccc2c1=O 14124238 YHQMRHMGGQNJFM-QRQCRPRQSA-N 473.595 4.109 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3OC(F)F)n2C[C@@H]2CCCO2)cc1 14140715 UQZYUQBASCDYIG-KRWDZBQOSA-N 490.532 4.465 0 40 JIAB O=C(O[C@@H](C(=O)N1CCCCC1)c1ccccc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 17712143 KJDPBWVKBDHAFD-HSZRJFAPSA-N 470.516 4.114 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1)c1ccc(OC)cc1 19932739 REOOBTDKPRHUII-JOCHJYFZSA-N 460.596 4.006 0 40 JIAB CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19962167 WVNQBJPSSPOJFX-DEOSSOPVSA-N 467.529 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2C)cc1Cl 20006073 VAOPYQSQTYJWSF-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20676103 GZDWPHQSNNCVMZ-FGZHOGPDSA-N 481.549 4.065 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1nc2ccccc2c(=O)[nH]1 21284388 PJHFMSYBLZFNCY-OAHLLOKOSA-N 497.960 4.320 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(OC)c2)cc1Cl 22269610 ZOTYRTBUKBXJQC-JOCHJYFZSA-N 488.993 4.276 0 40 JIAB O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(c2cccc(Cl)c2)CC1 27969937 JGHAKGFVPQLNFN-UHFFFAOYSA-N 459.775 4.310 0 40 JIAB Cc1cc(N2CCCC2)ccc1NC(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 28618471 FANMOEYMGRMAAH-UHFFFAOYSA-N 477.634 4.101 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3cccc(F)c3)N(c3ccc(Br)cc3F)[C@H]2C1 32639845 OWCIGOPXNHYAKT-WBVHZDCISA-N 473.364 4.002 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccs1 32676044 JWETVPZPPOOSRY-DEOSSOPVSA-N 493.654 4.413 0 40 JIAB CCCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(Cl)ccc2c1=O 32958283 HXSSKHRTTRUARL-LBPRGKRZSA-N 457.939 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 38752502 VWADMBUGTGSOFT-VWLOTQADSA-N 464.587 4.308 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCCCN2CCC[C@@H](C)C2)c1 40112691 JJIULWSZBTVOOY-GOSISDBHSA-N 494.057 4.391 0 40 JIAB COc1cc([C@@H]2CC(c3ccc4c(c3)OCO4)=NN2c2ccc(C(=O)O)cc2)cc(OC)c1OC 40216564 SRMMERFERWTIJF-FQEVSTJZSA-N 476.485 4.495 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(C)cc1 44840368 LOEOLCDNITYPGG-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316372 MVEMFCGXXKBYFR-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C[C@@H](O)COc1ccc(-c2ccccc2)cc1 58105471 RCHHEARPTSIKOQ-RUZDIDTESA-N 461.562 4.012 0 40 JIAB Cc1cc2c(cc1CNC(=O)Cn1c(C)c(C(=O)C(F)(F)F)c3ccccc31)OCCCO2 64987191 XDKPGORUURFYME-UHFFFAOYSA-N 460.452 4.481 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1cccc(C(F)(F)F)c1 67694735 CXUOHGJWLCSYGG-UHFFFAOYSA-N 477.439 4.070 0 40 JIAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)n1 69623293 XZPVFUXHEPCUBA-UHFFFAOYSA-N 471.414 4.445 0 40 JIAB Cn1ccnc1-c1sc(NC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)nc1-c1ccccc1 71805625 VVDRUSXYZROIRS-UHFFFAOYSA-N 472.505 4.148 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3-c3cccc(Br)c3)CC2)cc1 72328697 RDKQEFGOVZVFJG-UHFFFAOYSA-N 453.340 4.004 0 40 JIAB COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115323 NMHRLYPUHNLEGG-GOSISDBHSA-N 474.465 4.353 0 40 JIAB biogenic COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102766227 IDSGBPNADCNRLW-PQNGQFLHSA-N 494.931 4.417 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1c(Br)cc(C(=O)O)cc1Br 217738111 CIZYKWJFDFESAB-UHFFFAOYSA-N 473.117 4.244 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1C 222591966 PMGNYRYTKSEMRN-PKOBYXMFSA-N 465.015 4.325 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 223212550 JOGYMIJOXZRXTF-MHZLTWQESA-N 490.600 4.167 0 40 JIAB CN(Cc1nc(-c2ccccc2Cl)no1)S(=O)(=O)Cc1ccc(Br)cc1 223653470 BHCFJXILSFAOGX-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB O=C(CCCSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224339798 UTGWZJMOPYSAGG-UHFFFAOYSA-N 483.055 4.192 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)C3CCN(Cc4ccc(Br)cc4)CC3)ccc21 225055938 MFPUVNDQJHMBLC-UHFFFAOYSA-N 460.397 4.213 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccccc1F)S(C)(=O)=O 225243795 LFQHOCAURAHJOB-MRXNPFEDSA-N 480.612 4.153 0 40 JIAB CC[C@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225725624 YDCRAZGACSBBNB-NRFANRHFSA-N 459.637 4.154 0 40 JIAB S=C(NCC1(c2ccc(Cl)cc2)CCCC1)Nc1nc(Cl)cc(N2CCOCC2)n1 225975703 LBZANCFYZWZCHZ-UHFFFAOYSA-N 466.438 4.418 0 40 JIAB CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 245224988 JUYLTHWTUZNFHE-XMSQKQJNSA-N 463.669 4.124 0 40 JIAB O=C(N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1)C1(Cc2ccc(F)cc2)CCOCC1 257267771 MIRWAYGSGAHMFA-QHCPKHFHSA-N 462.565 4.431 0 40 JIAB O=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1ccnc(Cc2cccc(F)c2)c1 257324731 WPXHXUDDVOLSFX-UHFFFAOYSA-N 475.289 4.440 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc(OC)c(C)c1 260793471 JUHZXUCFUQCKCF-UNMCSNQZSA-N 479.042 4.466 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1)N1CCN(c2cccc(Cl)c2)CC1 408556251 HHBXSVYBRLHOGH-JOCHJYFZSA-N 498.048 4.243 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1 408626241 VFPPTGPKXJQVDS-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccccc1C(F)(F)F 408651243 CTXBBBCWJZTPRJ-INIZCTEOSA-N 456.420 4.393 0 40 JIAB COCCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2cc(Cl)ccc2C)n1 408692630 REZAIMIOMSIMDS-UHFFFAOYSA-N 463.763 4.425 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@@H]1c1ccc(OC)c(OC)c1 408865048 AHOWZYVBAKCBLN-OAQYLSRUSA-N 470.547 4.173 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409068091 KDKDNWZUVLIYFN-ZMAOBILYSA-O 457.312 4.149 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409073852 UBKWELBXXQLMGY-PUOSSFLQSA-O 456.566 4.143 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409210640 GBFWCJFBQIMQAG-RDPIHGLISA-N 498.557 4.091 0 40 JIAB COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Br 409254190 VUKGNZVRVZUUPS-RQZCQDPDSA-N 493.741 4.056 0 40 JIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)cc1 409354483 GGTDUCYKCLGCGO-UHFFFAOYSA-N 468.579 4.253 0 40 JIAB Cc1nc(CN2CCN(c3ncccn3)CCCN(C(=O)CC(C)C)c3ccccc3C2)co1 643563302 NHERVGUHDIFFJJ-UHFFFAOYSA-N 462.598 4.065 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCn3cncn3)ccc21 643572546 FLCICZWGBKLQJX-UHFFFAOYSA-N 482.673 4.263 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@]56C[C@@]46CC[C@@]23C)O1 1857787928 WENNXORDXYGDTP-MYJTZZRUSA-N 490.725 4.437 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(SC)c1 687400 BIZKPEUBZYPOPU-UHFFFAOYSA-N 476.027 4.334 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 914913 LQKTYLBVQPXIDU-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccccc4C(F)(F)F)C3)n2)cc1OC 1362937 CEYKSIWNYDTJQF-OAHLLOKOSA-N 497.495 4.341 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376309 GDYTVSBSXMFPIX-SANMLTNESA-N 483.503 4.254 0 40 JIAB C[C@](O)(CS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1 1391961 ZUQQEEWGWCPXTJ-INIZCTEOSA-N 456.269 4.176 0 40 JIAB CCc1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)cc1 2366123 CUEJVBIJJYCRSJ-UHFFFAOYSA-N 476.401 4.094 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 2451906 MBKAVIXCZYKNRS-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1OC 2965459 MFRCOSLDOZACKV-UXHICEINSA-N 450.564 4.460 0 40 JIAB O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NC1CCCCC1 2967641 LUOHQKMDOHHWSS-QFIPXVFZSA-N 488.613 4.490 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)cc1 3051903 BBGUKOLIJKOANS-UHFFFAOYSA-N 461.543 4.055 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)N1CCc2ccccc21 3258578 GFODTKYCKQZSGG-IBGZPJMESA-N 454.983 4.459 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3 3309496 KDKMDVBIXIMWHK-XNTDXEJSSA-N 493.581 4.465 0 40 JIAB C[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)N1CCc2ccccc2C1 3385930 KTOXRPNIQZZKEY-JTQLQIEISA-N 473.186 4.403 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc(Br)c3)cc2)nc(C)n1 6143074 GDRIUMYXOAXTSS-IZZDOVSWSA-N 487.379 4.309 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)sc(C(=O)N(C)C)c1C 8443761 XGACEHSGJRTLRA-UHFFFAOYSA-N 492.594 4.383 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccncc1 8721389 TZYPEMNBJICWHR-IBGZPJMESA-N 475.570 4.316 0 40 JIAB O=C(CC1CCCCC1)N1CCC[C@@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 8763125 QXGIORGJKHSRIV-OAQYLSRUSA-N 486.638 4.198 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)cc(=O)c2cc1C 8869108 RYYCYJBHYKBMDN-KRWDZBQOSA-N 454.548 4.225 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1 9097024 BJASZWCEUZRXNU-UHFFFAOYSA-N 489.956 4.369 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 9157373 ZZOVAEPVKPEPBS-UHFFFAOYSA-N 465.579 4.220 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)N1CCc2cc(Br)ccc21 9227220 XBQYXHURTZLHGZ-UHFFFAOYSA-N 457.397 4.333 0 40 JIAB Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)cc(=O)n2o1 9228292 NCZNAUOHLCADTC-UHFFFAOYSA-N 461.952 4.342 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1N)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9283669 LWFCVLBKHCDEMD-HNNXBMFYSA-N 487.614 4.374 0 40 JIAB COc1ccc(OC)c([C@@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nccs2)c1 9429883 JQAJLPKCSJDVOT-LJQANCHMSA-N 450.472 4.025 0 40 JIAB C[C@H](c1ccccc1)n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 9464998 NOSVCTHBBZJDLT-MRXNPFEDSA-N 459.527 4.465 0 40 JIAB COc1ccc(NC(=O)CSc2nc(C)c(C)n2CC(C)C)cc1S(=O)(=O)N1CCCCC1 9467323 UYPPELMVZAMKEB-UHFFFAOYSA-N 494.683 4.070 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)cc1OC 9488493 YEVRMYRPHFUQOE-NRFANRHFSA-N 450.422 4.386 0 40 JIAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)NCCSc2c[nH]c3ccccc23)c2ccccc21 9518843 JDKOMQDIWBDONL-UHFFFAOYSA-N 476.602 4.082 0 40 JIAB Cc1ccc(-c2csc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1C 9593566 DAQCKKDNPUMHLQ-UHFFFAOYSA-N 471.604 4.009 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)c(OC)c1 9743578 VTMTXBVPTWOCNA-UHFFFAOYSA-N 463.516 4.069 0 40 JIAB COc1ccccc1Nc1nc2c(S(=O)(=O)c3cc(C)ccc3C)nnn2c2ccccc12 9829919 UZOKFPLVGQDSKH-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB Cc1nc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCCC3)ccc2o1 9868203 XMKAFNWLPPMTRD-UHFFFAOYSA-N 468.579 4.163 0 40 JIAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OCCC(C)C)cc1)c1ccc(C)cc12 9925767 JHYCPLAFUMWARM-SANMLTNESA-N 494.617 4.122 0 40 JIAB COc1cc(OC)c(OC)cc1CNC(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 10089662 AOOIOVLMJTYJCZ-UHFFFAOYSA-N 496.614 4.430 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 10301320 PPMWPUFMWDFZTQ-UHFFFAOYSA-N 454.548 4.445 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 10693026 GKELXMFGUFKESE-OAHLLOKOSA-N 455.407 4.413 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2ccccc21 11726416 CWHJZOYEXHNKTK-OCEACIFDSA-N 477.611 4.211 0 40 JIAB Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)[nH]c(=O)c1NC(=O)c1ccccc1 12140416 XHOCZAAFBYNZEG-UHFFFAOYSA-N 497.886 4.007 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140562 ZFOMWOFYTMBRJX-UHFFFAOYSA-N 480.615 4.187 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 12483163 ZZFXFWBDIQSRPK-UHFFFAOYSA-N 498.432 4.269 0 40 JIAB Cc1cc(Br)ccc1OCC(=O)N(C)Cc1nc(-c2ccccc2Cl)no1 12655022 OTEHFZJQWZHDHA-UHFFFAOYSA-N 450.720 4.498 0 40 JIAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12681746 WYAZRBVBWXCGHM-UHFFFAOYSA-N 487.903 4.158 0 40 JIAB Cc1nc(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)nn1-c1ccc(Cl)cc1 12795964 NEJUNBQZJYQCSR-UHFFFAOYSA-N 452.729 4.247 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12917719 HZHAJEGVRUPLRL-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)NOCc3ccccc3)[C@H]2c2ccccc2OC)cc1 12952735 BIDKAPLOKDATHN-JYFHCDHNSA-N 460.530 4.436 0 40 JIAB O=C(/C=C/c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 12989427 QZZJCEGBEFBIJJ-VQHVLOKHSA-N 472.916 4.046 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@H]2CCCC[C@H]21 13102409 ZMTPGNNQDWKBPP-VQIMIIECSA-N 458.546 4.287 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)cc12 13150133 OQZXDTZCDUSWFK-UHFFFAOYSA-N 482.949 4.002 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)c1 13506254 YCLJNSTVGLYGKE-VWLOTQADSA-N 491.613 4.320 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507948 QMLURKRINKNYMZ-SANMLTNESA-N 491.563 4.368 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1 14200691 RVQWTKFRMJKVNW-UHFFFAOYSA-N 472.876 4.047 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(F)c(F)c2F)nc2cc(S(=O)(=O)N(CC)CC)ccc21 15002420 QVHKORLKDBRCBS-UHFFFAOYSA-N 496.555 4.465 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16607035 USSJLIATHRHZLO-IMEWXKHHSA-N 498.551 4.133 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 16681252 YFYLDGIPYXIYHF-UHFFFAOYSA-N 480.498 4.130 0 40 JIAB Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135717 QFWHJTFALUSNIV-UHFFFAOYSA-N 475.459 4.163 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 20108964 QVMRIMDXJIDYCE-DEOSSOPVSA-N 485.005 4.189 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)c1 20484677 WEELNOVYOPQGCP-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 22430474 FKMCYBRVJFDCHI-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 22525562 HHYQPUQMQCVSSK-UHFFFAOYSA-N 496.770 4.316 0 40 JIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 22529532 FTTYIEWYAUWZMY-LJQANCHMSA-N 466.987 4.319 0 40 JIAB CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C3CCCCC3)CC2)cc1 22929158 XSUQSPYCRAIBMP-SANMLTNESA-N 460.626 4.160 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181950 ROZSWNCULBCUND-MBSDFSHPSA-N 459.612 4.118 0 40 JIAB Cc1ccc(/C=C/c2nn(CN3CCN(CCOc4ccc(Cl)cc4)CC3)c(=S)[nH]2)o1 23249680 VDQGNSRNYYJALA-CMDGGOBGSA-N 460.003 4.320 0 40 JIAB CC(C)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24148048 ISTPKARCWMAEHT-XMMPIXPASA-N 464.537 4.323 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCNC(=O)c1ccccc1)CC2 24445322 MFDIMWMCGWNRRD-XMMPIXPASA-N 450.560 4.060 0 40 JIAB COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 27095359 ABGKMGKXNJLHNB-QTTRZTASSA-N 498.579 4.475 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)N(Cc1cccs1)c1ccc3c(c1)OCCO3)C2=O 32479966 BAIJVZCEQSLTRU-WGDIFIGCSA-N 497.617 4.189 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3cc(C)ccc3n2)cc1 33068187 AOTVUHCMCARYNM-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB CCOc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(C)cc2)cc1 35372966 VMFAPAWWXVMUEW-UHFFFAOYSA-N 450.608 4.389 0 40 JIAB CCN(CC)C(=O)COc1ccc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)cc1Cl 40074334 JXIFCXUDYFHQBO-UHFFFAOYSA-N 478.014 4.140 0 40 JIAB CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1nc2ccccc2[nH]1 40157373 KJHNVTSJDXFLIN-QFIPXVFZSA-N 454.596 4.255 0 40 JIAB O=C(Cn1nc(-c2cccs2)ccc1=O)Nc1nc2ccc(OC(F)(F)F)cc2s1 49547378 RNVLZPZKKMDZMY-UHFFFAOYSA-N 452.439 4.119 0 40 JIAB COc1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Br)cc23)cc1 57099776 CYFYLSKKHIEEQC-QUZZAMIASA-N 472.383 4.268 0 40 JIAB O=C(NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(I)c1 57333425 AUZZYEQEPLCAJB-UHFFFAOYSA-N 455.255 4.424 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 59475189 QJEVQJDEXCHKTN-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@H]1C[C@H]1c1ccc(Br)cc1 60302037 VTHFUOONCMECEK-OALUTQOASA-N 458.352 4.146 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 64986368 KOEGFKKNAWENME-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB CC(C)N(C[C@@H]1CCCN(C(=O)NC[C@H](c2ccco2)N2CCCC2)C1)C(=O)OC(C)(C)C 65549525 USQUOAVXFJGTHK-NHCUHLMSSA-N 462.635 4.484 0 40 JIAB O=C(NCc1cccc(C(=O)N2CCCC2)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 70039011 WQVJYSULNCVAMQ-UHFFFAOYSA-N 476.499 4.100 0 40 JIAB CC(C)c1noc(-c2ccc(-n3cnc(C(=O)NCc4ccc(C(F)(F)F)cc4)c3)nc2)n1 71768329 PVHUMXSEXGNBBR-UHFFFAOYSA-N 456.428 4.390 0 40 JIAB C[C@H](CCC(=O)NCc1cccnc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72326246 BTUDVRAFZMGNEC-XDZGTSNGSA-N 498.708 4.076 0 40 JIAB biogenic O=C1CN(c2ccc(NC(=O)c3cc(Br)c(Br)s3)cc2Cl)CCN1 84350596 WWBKPCPZWRVKNL-UHFFFAOYSA-N 493.608 4.115 0 40 JIAB O=C(CN[C@H](c1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1 96124618 FRVGFYIYPUWKHW-RUZDIDTESA-N 467.516 4.442 0 40 JIAB COc1ccc(C2=C[C@H](c3cccc(Br)c3)n3nc(CCCO)nc3N2)cc1OC 100806497 ZZCHWPYRGSILJR-GOSISDBHSA-N 471.355 4.039 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102084122 HHYMFRJITQERRX-UFOPBENGSA-N 463.331 4.259 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102530266 HHYMFRJITQERRX-ZPLOVTKXSA-N 463.331 4.259 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12 107917265 LQGYZQQMJOWCLL-UHFFFAOYSA-N 477.565 4.294 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)NCc2ccccc2)c(OC)c1 108027474 JQNJQMIDOTXKSO-DEOSSOPVSA-N 493.585 4.158 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 222690878 BMIIQFNRRGSQAY-HSZRJFAPSA-N 499.380 4.353 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 222707114 BYINCQWLMSVBFB-IBGZPJMESA-N 462.571 4.185 0 40 JIAB COc1ccc(CN(C(=O)CCCOc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223080786 AQCCGPZCEPYWLV-LJQANCHMSA-N 456.583 4.195 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223103979 LJJQRGNAUDFYFJ-QHCPKHFHSA-N 480.992 4.286 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 223798636 VKVIBNPYNMZFBT-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1 223829258 VTGXTCWZVJZKDQ-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COc1cccc(C)c1 224115074 OCQDKYJZLFFPLB-UHFFFAOYSA-N 474.557 4.269 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2F)cc1 224784109 RCNZAGYCYYMQGE-UHFFFAOYSA-N 496.604 4.194 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225061959 MFNOTEDACCVIHH-OAHLLOKOSA-N 488.418 4.090 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)ccc1OC 225286062 WQQBSXUKSCOKDF-YADHBBJMSA-N 468.604 4.222 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(C)cc1 226071673 NADPLEQDDQSOKC-UHFFFAOYSA-N 453.402 4.278 0 40 JIAB CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(I)cc2)c2ccccc12 226855207 KESDLKDTGDPESA-UHFFFAOYSA-N 467.284 4.171 0 40 JIAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)C2)n1 257240491 HTSNGLCPZFYAQB-SANMLTNESA-N 460.582 4.036 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2cccnc2Cl)C1)N1CCCCC1 257307384 SYKCZSIPISSKMJ-RUZDIDTESA-N 455.986 4.439 0 40 JIAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3cccc(CN4CCCC4=O)c3)n2)c1 257331921 XUWPVUOJOPTVKS-XMMPIXPASA-N 456.546 4.252 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 260762338 HUXUKHNEVZEMQI-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB COc1cc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(OC)cc1Cl 408614625 FNXSSERCSSFZIZ-UHFFFAOYSA-N 467.758 4.069 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccc(F)cc2)cc1 408629697 GIJLTGXXHLIJGQ-FQEVSTJZSA-N 454.567 4.467 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)cc1Cl 408653715 AKYZLCBTAMNFEH-XMCHAPAWSA-N 468.937 4.370 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408658780 RIVDIFXRQOUVPR-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1 408661693 GYMYXFILEPEHTE-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(I)cc3)C(=O)[C@@H]2C1 408676438 DBTUFKIPYRQOQY-FUHWJXTLSA-N 486.309 4.389 0 40 JIAB O=C(NCCSCc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408701697 CYQMWLXREUHJDY-UHFFFAOYSA-N 473.447 4.441 0 40 JIAB Cn1c(=O)c2c(-c3ccc(CCc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1[C@H]3O 408987705 QWUQUKBLWFPEDA-HHHXNRCGSA-N 475.548 4.147 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1 409059930 YYPNJCFKMCTXTM-KAYWLYCHSA-O 469.609 4.166 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 409142577 KXPFUYUIWAXAOD-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2CC)cc1 409167819 JTTFUYOAPSQUDX-KRWDZBQOSA-N 499.612 4.122 0 40 JIAB O=c1nc(O)c2c(nc(-c3ccc(-c4ccccc4)o3)n2C[C@H]2CCCO2)n1Cc1ccccc1 515610146 XQALJTIZJGRMJD-HXUWFJFHSA-N 468.513 4.453 0 40 JIAB O=C(c1ccncc1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574360 RUJICDDQHUUMRJ-UHFFFAOYSA-N 499.615 4.042 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc2Cc2cccc(c2)C1 643579594 BLTMGYFDSCJORJ-HHHXNRCGSA-N 496.648 4.374 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)C1=O 1615191880 VEISNLUHXVYLKR-UHFFFAOYSA-N 492.616 4.221 0 40 JIAB CC[C@@H](C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)CC1)c1ccccc1 2037905528 XQMLLUQVNPVUCO-AREMUKBSSA-N 477.649 4.032 0 40 JIAB COc1cccc(F)c1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2cccc(c2)OCC1 2037981102 UYHPRYFWZWTMPT-SQJMNOBHSA-N 470.585 4.376 0 40 JIAB O=C(Nc1cccnc1)c1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1Br 707202 JIMHWJCSRXVCSE-UHFFFAOYSA-N 452.190 4.418 0 40 JIAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 874780 SEUVBGFUZPZMGL-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCc3ccccc3)cc2c1 879477 DDLCHHOHQQQYTJ-HSZRJFAPSA-N 465.619 4.025 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 880095 PJIOIIUGGIDANJ-JTSKRJEESA-N 451.592 4.153 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 880594 QEPBNLNWGPWRHT-UHFFFAOYSA-N 452.624 4.250 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@H]1CCCO1 885234 JEVDXTOKGLNKIH-HXUWFJFHSA-N 479.602 4.310 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2c(Cl)cccc2Cl)cc1 1094479 KCTFUXUSGLHXIR-UHFFFAOYSA-N 478.401 4.204 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)c1ccc(Br)cc1 1102814 IRXZMDBMHCVHAA-VCHYOVAHSA-N 470.300 4.475 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 1374752 ILKZSLHZJJPWGT-VWLOTQADSA-N 484.560 4.318 0 40 JIAB CCc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 1376321 SVAQPCJUBARFLG-MHZLTWQESA-N 497.555 4.266 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@H](c2ccc(Br)cc2)N1C[C@H]1CCCO1 2416984 PNIHWSKIHCQWLP-BEFAXECRSA-N 458.283 4.419 0 40 JIAB CCOc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 2619489 JPWXUZHCHFYZPH-UHFFFAOYSA-N 487.603 4.285 0 40 JIAB CN(C)c1ccc(NC(=O)NCc2cccc(CNC(=O)Nc3ccc(N(C)C)cc3)c2)cc1 2644784 YUFAUOANWHFMMV-UHFFFAOYSA-N 460.582 4.462 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cc(C)ccc1C 2691724 FQKZOXDBCUXLBB-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB CN(Cc1ccccc1)C(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1 3306029 FGKCWUKMJZMRPG-CCEZHUSRSA-N 452.514 4.149 0 40 JIAB Nn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(Cl)cc1Cl 3468748 KBPJJPFPOWSUEF-UHFFFAOYSA-N 473.183 4.459 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6193231 YIOPGJBUAGKZRD-UHFFFAOYSA-N 454.640 4.347 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCCCC3)cc2c1 6196797 SYBPYXNXEYOKLP-QHCPKHFHSA-N 450.587 4.384 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 6631546 BRHCYBCSCYNYAA-UQUMJBAASA-N 473.566 4.269 0 40 JIAB C[C@@H](C(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)N1C(=O)c2ccccc2C1=O 8433300 OPIPATXDKPOTDT-INIZCTEOSA-N 487.581 4.180 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccnc2)n2nc(SCc3ccccc3)nc2N1 8661124 BEICAFDIQNGGON-OAQYLSRUSA-N 455.547 4.288 0 40 JIAB C[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)NCC1CCCCC1 8710548 INBUFOSFSFFICS-KRWDZBQOSA-N 461.591 4.211 0 40 JIAB COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c(OC)cc1NC(=O)c1ccccc1 8816465 NGNFAXDXZYBYEB-QGZVFWFLSA-N 477.492 4.087 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(F)c(Cl)c2)c1 8995292 CIISIADKCVAUPS-UHFFFAOYSA-N 474.964 4.383 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9126284 LJEHROHODCKACE-UHFFFAOYSA-N 458.970 4.012 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1Oc1ccccc1 9227525 PBTVPEOGIMXCJZ-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2C)c1 9305082 SJZYWAABYWABRA-UHFFFAOYSA-N 497.930 4.457 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)C(c3ccccc3)c3ccccc3)c2C(N)=O)C1 9347514 OYVFGFSZPAVQSB-UHFFFAOYSA-N 463.559 4.132 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1 9390863 KFWIBOFFTMIVLS-KRGUIMPISA-N 498.649 4.152 0 40 JIAB O=C(COc1ccc(F)cc1Cl)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9440685 KQPBZKOUYAYWKN-UHFFFAOYSA-N 461.342 4.325 0 40 JIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9464493 OZHGDIBZXQOXGB-NRFANRHFSA-N 484.647 4.247 0 40 JIAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SC/C=C/c4ccccc4)s3)CC2=O)c1 9517938 VGVFTUNEKZBJJJ-NADMHLTPSA-N 466.588 4.344 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2C)n1C 9851132 UNSRNBBDXCVJAB-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCN(C)C)cc1)S(=O)(=O)c1ccccc1 10111599 SEWAZFOELIAMKS-UHFFFAOYSA-N 486.037 4.335 0 40 JIAB CCOc1ccc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)cc1S(=O)(=O)N1CCCC1 10214229 YSMGDEHAXIDGOF-UHFFFAOYSA-N 490.651 4.498 0 40 JIAB O=C(NCCSCc1ccccc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 10281841 GZUPLTYYFAIIMB-UHFFFAOYSA-N 471.019 4.317 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc(OC)c1O 12418387 PFICBFGAEZGGOB-AWEZNQCLSA-N 479.963 4.431 0 40 JIAB CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 12481566 SWKDHWRVUDEGIO-OALUTQOASA-N 483.575 4.203 0 40 JIAB biogenic,in-vitro O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(NS(=O)(=O)c2ccccc2)cc1 12508537 MLJYJPWWTCWBLP-UHFFFAOYSA-N 472.950 4.232 0 40 JIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@H](O)COc1cccc(Br)c1 12764224 MINNJMRFCXITSZ-INIZCTEOSA-N 475.339 4.467 0 40 JIAB Cc1cc(C(=O)CSc2nc(-c3ccncc3)n[nH]2)c(C)n1C[C@@H]1COc2ccccc2O1 12805066 KTOCHWIZXOPIHA-GOSISDBHSA-N 461.547 4.100 0 40 JIAB Cc1cccc2sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)nc12 12858244 KPQAGYWBXQBWOP-LLVKDONJSA-N 486.438 4.221 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1Br 12906761 OWQCLRPMXWGUBM-INIZCTEOSA-N 491.451 4.216 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N[C@@H](C)[C@H](O)c3ccc(O)cc3)c2c1C 13041330 MFUXEDDIQLCWCX-KKSFZXQISA-N 484.622 4.402 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 13070396 YOGRKDRKDDIJOH-UHFFFAOYSA-N 496.507 4.135 0 40 JIAB Cc1ccccc1N(C(=O)[C@@H]1CSC(=O)C1)[C@@H](C(=O)NC1CCCCC1)c1ccccn1 13086207 PFCKGIIFTLKJEI-FDDCHVKYSA-N 451.592 4.193 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Oc4ccccc4)cc3)c2)C[C@@H](C)O1 13164437 YOAGESYPZNCOPT-KDURUIRLSA-N 467.543 4.496 0 40 JIAB COc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@@H](C(=O)NC(C)C)c2ccc(F)cc2)c1 13501352 ZMFHGBSQCZHYOR-AREMUKBSSA-N 492.551 4.247 0 40 JIAB O=C(Nc1ccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1)[C@H]1CC=CC[C@H]1C(=O)O 13579000 YYCRUXPJEFBLHB-XUVXKRRUSA-N 484.961 4.370 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 13857085 QQJZRMJLEPWJRK-IKOQJJOSSA-N 486.568 4.106 0 40 JIAB CCOC(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1 13955558 BCJLFWCGONALEI-SANMLTNESA-N 473.573 4.213 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)N[C@H](C)c1ccc(Cl)cc1Cl 14200404 JNJODGWEEORRBG-ZIAGYGMSSA-N 458.411 4.230 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1 14224444 UXQLQOKZNRZQLO-UHFFFAOYSA-N 477.384 4.070 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 16038327 FXFFZFRMQMZOEJ-XDZVQPMWSA-N 479.536 4.074 0 40 JIAB COc1ccc(C2=NN(C(C)=O)c3nc(-c4ccc(C)cc4)n(C(C)=O)c3S2)cc1OC 16777642 IAAAPEUGDMGNOF-UHFFFAOYSA-N 450.520 4.356 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3C)CC2=O)cc1 16902913 JDMOMCPIFIUWIK-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4C[C@@H](C)C[C@@H](C)C4)nnc23)c1 17991721 LNRHJDGOWJGVBL-KDURUIRLSA-N 475.618 4.247 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 18435867 IOWYQQPKKPAEHG-DOGKRZLPSA-N 470.356 4.041 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 18583100 SOLVFWTXXMLNNF-QGZVFWFLSA-N 472.014 4.244 0 40 JIAB CCN1CCN(C(=O)[C@@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 19944111 LYRFUHQHRNFVRN-HXUWFJFHSA-N 479.024 4.229 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2C)cc1OC 20005389 YBNPWSLYYJUNSO-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(Cl)c1 20007028 DTEODSYPBSOIKL-NRFANRHFSA-N 472.994 4.494 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 20121383 DHTBRNLDFQKJAQ-OAQYLSRUSA-N 454.619 4.002 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccccc2)cc1 20453913 GQNHUOUIDZPHQR-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CCOc1cc(/C=C/C(=O)N[C@@H](CN2CCOCC2)c2ccc(C)cc2)ccc1OC(F)F 21640504 KRKLLCLGSNGRHC-AKERNLMBSA-N 460.521 4.198 0 40 JIAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n(-c2nc3ccccc3s2)n1 21684485 XYKTYKAPEAPJLV-MRXNPFEDSA-N 495.630 4.463 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 22231536 OUWSDYGLUGMRNW-FQEVSTJZSA-N 452.576 4.217 0 40 JIAB CCN1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22798509 JRNULMHVYIWJLL-QGZVFWFLSA-N 488.411 4.246 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@@H]12 25184459 FDKNVVGJYKWZAB-ZEQKJWHPSA-N 457.965 4.395 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NC(C)C)nn1-c1ccc(Br)cc1)C2 32090882 HNQHFFCIRNBDDT-UHFFFAOYSA-N 456.340 4.361 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640910 BBHHWVPIKRSTBO-HKUYNNGSSA-N 483.428 4.480 0 40 JIAB Cc1cc(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087629 ZKZPOIZALOJICI-SFHVURJKSA-N 481.643 4.398 0 40 JIAB CCCOc1ccc(CNC(=O)c2snc(C(=O)NCc3ccccc3Cl)c2N)cc1 33171887 PBSLJUSVTNCPBD-UHFFFAOYSA-N 458.971 4.028 0 40 JIAB O=C(CCc1nnc2c(N3CCCCC3)nc3ccccc3n12)NCCc1ccc(Cl)cc1 33282504 PZTNLCIXYNAAAX-UHFFFAOYSA-N 462.985 4.213 0 40 JIAB O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 38713493 RXRAQWGFRIFVSR-NRFANRHFSA-N 457.505 4.016 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cc(F)ccc1OC 39986336 UNKMLCUWOQAVDK-UHFFFAOYSA-N 468.856 4.156 0 40 JIAB C[C@H]1CN(C(C)(C)CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)C[C@H](C)O1 40047015 VRPQNMHDIQJYJB-KBPBESRZSA-N 458.912 4.162 0 40 JIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 40069007 PNLAJKHEUCSXGG-AWEZNQCLSA-N 453.283 4.062 0 40 JIAB COc1ccccc1[C@H]1[C@H](C(=O)Nc2cc(C(N)=O)ccc2F)CCC(=O)N1c1ccc(C)cc1 40116102 NVXMKSYSOLZYLM-NLFFAJNJSA-N 475.520 4.365 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)c1nc2ccccc2[nH]1 40157384 OCGPOPAOEHAUDH-FQEVSTJZSA-N 469.588 4.354 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 44886122 HULRVRXXSPNVRE-LPHOPBHVSA-N 453.004 4.407 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N3CCc4ccccc43)nc3ccsc3c2=O)cc1 57425973 OWCIRPLTJVHHON-UHFFFAOYSA-N 463.584 4.196 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)ccc1F 57494672 XPWJDVFLTCVNQK-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB O=C(CCCn1c(=O)oc2ccccc21)N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1 58156770 LEBCKJDUXAXYPD-UHFFFAOYSA-N 466.488 4.449 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 59475218 LSYBMBJVHYLYOS-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c(C)c1 59475285 XDAZANJHKSPVAO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=c1/c(=C/c2ccccc2O)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 59678029 OTYWRJMYOUKENK-GJFKPFFXSA-N 454.526 4.163 0 40 JIAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC4CCN(C)CC4)C=C3C)nc2c1 72321005 SNLVVNIJHYOGAJ-FUDKSRODSA-N 452.643 4.430 0 40 JIAB biogenic,in-vitro O=C(COc1ccccc1Cc1ccccc1)Nc1ccc(CC(=O)N2CCSCC2)cc1 89840342 CWQBWLHSCTXPTN-UHFFFAOYSA-N 460.599 4.413 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101053970 JMFMTIDPAFEIIF-BDTNDASRSA-N 495.329 4.214 0 40 JIAB C[C@@H](c1nnc(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)n1-c1ccc(F)cc1)N(C)C 102531531 VZXWLBJWOQBOSB-YESZJQIVSA-N 453.587 4.487 0 40 JIAB O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 103994095 HVDDELDQJZUQLJ-GBESFXJTSA-N 488.581 4.404 0 40 JIAB CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccc(F)cc1 216823982 LKLMZPRNJIHLBT-UHFFFAOYSA-N 455.227 4.040 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c1 222764738 CVVSYDGAOYKPPE-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(Sc2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223135830 SHQJVEWUNOTNHA-RPWUZVMVSA-N 480.659 4.439 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)s1 223256268 VSOKNVANVNLHIY-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 223598802 FHKYUDJMCHPYJO-UHFFFAOYSA-N 496.629 4.319 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1C 223903286 JFUAYWZPDQXNEK-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 223960958 MFQIXEFBGGSOBO-RPWUZVMVSA-N 454.559 4.403 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 224028228 SGEIDMITFOHXAF-QFIPXVFZSA-N 454.567 4.080 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCCC1 224963816 YLHQDTGTSYSNQS-UHFFFAOYSA-N 459.637 4.436 0 40 JIAB O=C1CC2(CCN(S(=O)(=O)Cc3ccccc3F)CC2)Oc2cc(C(F)(F)F)ccc21 225822755 BDKNPWHOFYSBIX-UHFFFAOYSA-N 457.445 4.174 0 40 JIAB CC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 226277082 IRDFYHRHEDFVMV-AWKAKWDLSA-N 455.510 4.062 0 40 JIAB CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]21)N1Cc2ccccc2C1=O 257198496 AQAZCFGOAGWBNN-BILQSEOESA-N 461.650 4.479 0 40 JIAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cccc(-c3cncnc3)n2)C1 257255198 KGNGXDNMXLZWJL-SFHVURJKSA-N 468.517 4.149 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1 260904038 ZUWNKCMJMPPPJR-GOSISDBHSA-N 460.474 4.167 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408595807 UWOOTEDZUBAQJB-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3CC)C2)cc1Cl 408617796 DDCCXTMROZMDDJ-KRWDZBQOSA-N 450.988 4.341 0 40 JIAB O=C1CN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)c2ccccc2N1 408618534 JZGBHCANHYGXMX-UHFFFAOYSA-N 490.368 4.174 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 408628142 UVZWLWQUWQMUHV-UHFFFAOYSA-N 451.548 4.268 0 40 JIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)c1 408636436 QDACBQZFNLSIRK-UHFFFAOYSA-N 494.314 4.030 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1cccs1 408650330 MISVVQFYSNYZQS-KBPBESRZSA-N 465.358 4.470 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408659301 KPRKKGCSOYJCOU-PTUXOGIPSA-N 472.541 4.026 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 408670588 IOZOOBHKHDHWME-FJQSAIAWSA-N 489.953 4.336 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 409123386 GRVLFIDGVFDLLC-HXUWFJFHSA-N 479.602 4.199 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 409178245 JZSUPFMUSGDFCX-UHFFFAOYSA-N 475.497 4.368 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1 409179885 PCGNOMFFTQGVHI-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(OC)c2)C1=O 409200085 GLCQXWAMJLBBFD-FYJGNVAPSA-N 470.547 4.012 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(OCC)c1 409342882 HOZHQWSMNMFHIA-LPYMAVHISA-N 466.559 4.105 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(Cl)c1 409351850 XARWHUFJWJHPCB-UHFFFAOYSA-N 494.802 4.143 0 40 JIAB Cn1cc(NC(=O)c2nn(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c2CCC3)cc1C(N)=O 524303323 FBPCOPZUAKGRSJ-UHFFFAOYSA-N 485.388 4.088 0 40 JIAB C[C@@H](C(=O)NCCc1ccccc1)S(=O)(=O)Cc1ccc(OCc2ccc(F)cc2)cc1 591833519 RFUNGFSBFOTXJK-IBGZPJMESA-N 455.551 4.067 0 40 JIAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)Cc1ccccc1F)CC2 2037949700 RIWXXFXOJXGZPQ-UHFFFAOYSA-N 452.570 4.241 0 40 JIAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1cccc(I)c1 1268706 QSYSNNQYTSEMGC-UHFFFAOYSA-N 457.293 4.167 0 40 JIAB Cc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)CC1 1325045 MLTGVCLGZMHTJR-UHFFFAOYSA-N 497.386 4.198 0 40 JIAB COc1cccc(NC(=O)c2c(C(=O)Nc3cccc(C)c3C)sc3nc(C)cc(=O)n23)c1 1907010 FQGAWEGINLMLPC-UHFFFAOYSA-N 462.531 4.194 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc2c1C 2135455 WSGMZSOLRCWGIM-JOCHJYFZSA-N 488.496 4.006 0 40 JIAB biogenic COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2ccccc2)cc1OC 3277402 DQFIDCNTMGHIGV-UHFFFAOYSA-N 490.541 4.381 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3345795 YVAPJBLUESGHPV-UHFFFAOYSA-N 450.988 4.383 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)c1O 3770219 OGWSLQYSPGGGKE-GJFKPFFXSA-N 484.552 4.172 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@H]4[C@H](C)C(=O)O[C@@H]4[C@H]2[C@@H]3C)cc1 3839979 QPMUKYSUKVWBCR-BCTSXZEUSA-N 476.620 4.206 0 40 JIAB biogenic,in-vitro CCOC(=O)[C@](NC(=O)NCC[C@@H]1C=Nc2ccccc21)(c1ccc(F)cc1)C(F)(F)F 4208143 SBNKGOZFXDNYLU-SPLOXXLWSA-N 451.420 4.335 0 40 JIAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 5981471 NWFXJIFBLUWQCS-LJQANCHMSA-N 490.050 4.205 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 8590354 HSEASQMPZVNOTR-GOSISDBHSA-N 480.473 4.329 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 8824551 BGLFLOURIMSMTH-QGZVFWFLSA-N 486.981 4.295 0 40 JIAB O=C1CCCc2c1c1cc(NS(=O)(=O)c3cccs3)ccc1n2S(=O)(=O)c1cccs1 8871868 PBUOTZREJFFAGC-UHFFFAOYSA-N 492.625 4.321 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)cc1 8933983 HBZGCFVQBBFODY-UHFFFAOYSA-N 469.426 4.210 0 40 JIAB CCc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9014861 CMSCUQZCEAMTGN-OAHLLOKOSA-N 481.959 4.088 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)s1 9125058 SEYKKQGKXHDYNF-UHFFFAOYSA-N 498.670 4.271 0 40 JIAB COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1 9169735 HCKVZJVTXBWCIC-UHFFFAOYSA-N 474.623 4.477 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2c1 9194496 YRIHRVQZEQJMHT-UHFFFAOYSA-N 454.548 4.028 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 9218846 PLCVDJYDVKWOEO-OAQYLSRUSA-N 467.279 4.213 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OCCCC(=O)O 9236030 HDLWZWAJJYFFOZ-FYJGNVAPSA-N 498.557 4.231 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1oc2ccccc2c1C 9283558 UROVOVYELNXDPA-UHFFFAOYSA-N 470.547 4.020 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1F)S2 9295048 FOYUCMLCUMCSAB-RTBURBONSA-N 461.950 4.430 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C 9303281 RMZWHCZZEIAULN-DOTOQJQBSA-N 472.640 4.135 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 9345856 ONPKIWRDSXTIFM-ABAIWWIYSA-N 461.943 4.448 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)C[S@](=O)C3)cc(OCC)c1OCC 9414003 LVQZYDUZICXODC-UMSFTDKQSA-N 483.590 4.391 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1 9460358 VQDBEWULQQZVQZ-NRFANRHFSA-N 496.658 4.021 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1C 9518981 RQGSSKNXCBSWOM-MZEUMTGBSA-N 455.562 4.015 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C[C@H]3CCCO3)cc2)nc1-c1ccccc1 9599533 QCVBKPFHMPRFQZ-LJQANCHMSA-N 499.614 4.065 0 40 JIAB O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1 9631107 GWTUPDFTVGDNRM-UHFFFAOYSA-N 494.900 4.231 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 9792206 YHCBPHXBOPWZJW-OAHLLOKOSA-N 462.618 4.159 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)N3CCN(c4ccccc4F)CC3)ccc21 9907283 BLWLFGAAMPJJFO-UHFFFAOYSA-N 488.563 4.257 0 40 JIAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 10010510 XXODBNUEZGFCTI-UHFFFAOYSA-N 450.366 4.458 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)cc1C 10364465 CKHCDHPFJIWENH-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)c1ccc2c(c1)OCO2 10441186 LMRAQNUEIFBCHF-UHFFFAOYSA-N 452.438 4.368 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)c12 10643126 KILKQESDCSWIFA-UHFFFAOYSA-N 495.539 4.415 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(F)c3)c2=O)OCCO4)cc1 12414933 AOYYVFMTQVLEJA-UHFFFAOYSA-N 473.504 4.471 0 40 JIAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nc2ccccc2n1CCC(C)C 12520152 XQCFBFIUKSVCQM-UHFFFAOYSA-N 454.596 4.246 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 12536188 FMAVXJLEQMMNBH-UHFFFAOYSA-N 477.630 4.499 0 40 JIAB Cc1c(-c2ccccc2)sc2ncnc(Sc3ccc(S(=O)(=O)N4CCOCC4)cn3)c12 12552825 NOINZSXTSDLVIF-UHFFFAOYSA-N 484.628 4.234 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)c1 12743812 ZTFFUOVGXIKAIQ-CTNGQTDRSA-N 483.659 4.282 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(C(F)(F)F)c1 12785318 HJUFFSHARRQPEV-CQSZACIVSA-N 458.477 4.123 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCSc4c(F)cccc43)ccc2Cl)C[C@@H](C)O1 12799336 MMBCWLIUDWEMHX-BIENJYKASA-N 499.029 4.244 0 40 JIAB NC(=O)[C@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c2ccccc2O1 12936870 DRLOXVSEBNUOFM-HSZRJFAPSA-N 458.905 4.086 0 40 JIAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N[C@H](CCCc2ccccc2)c2ccccc2)C1=O 12973089 UVUXCTLXXKKSIB-UFHPHHKVSA-N 473.548 4.473 0 40 JIAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c(C)c1 13027476 FLOZWRSBSZVETM-UHFFFAOYSA-N 450.583 4.289 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)s1 13028597 LEZWOOWTNLWXKE-UHFFFAOYSA-N 463.588 4.061 0 40 JIAB FC(F)(F)c1cnc(N2CCN(Cn3ncn(-c4ccccc4)c3=S)CC2)c(Cl)c1 13071904 JDMTZWVXGFWHEN-UHFFFAOYSA-N 454.909 4.250 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Oc1ccccc1 13150163 KSVITWDZDZKRSV-UHFFFAOYSA-N 472.950 4.406 0 40 JIAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(C)cc4)c3)nc2s1 13368553 RFIHIJPACKINNU-UHFFFAOYSA-N 464.547 4.008 0 40 JIAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500601 AXGSGEAOEVOEIT-VWLOTQADSA-N 494.640 4.227 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13506316 IEFJLBLCQVVGMX-VWLOTQADSA-N 490.629 4.323 0 40 JIAB Cc1ccc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1C 13679695 SHLLMWKKVHPAIO-UHFFFAOYSA-N 497.583 4.217 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)ccc1Cl 14412840 VWJHOYJKCYQLTD-UHFFFAOYSA-N 458.923 4.204 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc(OCC)c1OCC 15864807 CDKQCQPPEOTFKQ-UHFFFAOYSA-N 482.986 4.328 0 40 JIAB CCCCN(C)C(=O)Cn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 15922051 NYILEQMHCYOESK-KRWDZBQOSA-N 468.985 4.477 0 40 JIAB COc1ccc(-c2csc3ncn(Cc4nc(-c5ccc(OC)cc5OC)no4)c(=O)c23)cc1 16619325 OHOUMUQYJUCJLD-UHFFFAOYSA-N 476.514 4.249 0 40 JIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2cccc(C)c2OC)cc1 16687830 IUARMWLLMSUBMA-UHFFFAOYSA-N 463.559 4.297 0 40 JIAB CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 16751389 BRMRVEAWNCNHRF-UHFFFAOYSA-N 499.932 4.162 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243448 CGZVODFNACKDPD-QHCPKHFHSA-N 486.507 4.424 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccc(OC)cc3)cc12 17306694 YQTZPMJQAPGKMM-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc2c(c1)OCCO2 18838663 NKVIMEASLQABSW-MRXNPFEDSA-N 478.998 4.167 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 19820523 QCZJAJXGZAIUAN-FTJBHMTQSA-N 499.567 4.499 0 40 JIAB O=C(c1ccccc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 19832101 CWBCGBVTIBPJIF-DEOSSOPVSA-N 450.966 4.133 0 40 JIAB CC[C@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc(C)cc1 19933449 HCMFJXAQXDZMHM-MHZLTWQESA-N 491.657 4.383 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCN(c3ccccc3OC)CC2)cc1 20241879 OIRNDXJREVCNCI-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB CN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 20450825 KZWOLBSVROSJBG-UHFFFAOYSA-N 480.977 4.281 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20676043 KIEPAIRAFIFSAV-FCHUYYIVSA-N 495.576 4.368 0 40 JIAB COc1ccccc1CNC(=O)Cn1nc2c3cc(F)ccc3n(Cc3cccc(C)c3)cc-2c1=O 20937153 UUZHUSONDHCIRF-UHFFFAOYSA-N 484.531 4.124 0 40 JIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 21522388 IMNSFLGNTSVCAL-UHFFFAOYSA-N 478.492 4.496 0 40 JIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577015 QCYPFGDNCVFYAN-UHFFFAOYSA-N 464.591 4.254 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12)c1cccs1 21896955 GWYIPEWKNHSSBC-QHCPKHFHSA-N 456.571 4.411 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)cc2F)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253476 BLVHICHNUUJKLA-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 22516567 ZLHNWPDVJQWPJL-HXUWFJFHSA-N 453.004 4.471 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C(C)(C)C)cc3)cc2)n1 22525076 CKKNIJYNZHJJPM-UHFFFAOYSA-N 452.580 4.455 0 40 JIAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22626859 ITYZCKYKTLFQLX-LJQANCHMSA-N 484.423 4.479 0 40 JIAB Cc1nc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2c(=O)n1-c1ccccc1 23143938 AWJJLYUWHDOEQG-UHFFFAOYSA-N 475.448 4.394 0 40 JIAB CCC(=O)Nc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)c1 23184533 SAHWVZOCAQZZTF-DEOSSOPVSA-N 477.586 4.098 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)cc2)c1 23384515 LXPKBBNGGQWIEC-HHHXNRCGSA-N 474.557 4.299 0 40 JIAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)CCCOc1ccc(C(C)(C)C)cc1 25050422 RVGMACCIXDFWQQ-UHFFFAOYSA-N 453.583 4.119 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c(OC)c1 26119731 QWTKEZFPHYIJAZ-UHFFFAOYSA-N 464.609 4.243 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1ccccn1 35074112 ZSSZAWJSSFUYDM-FQJHJXCSSA-N 471.557 4.016 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@H](C)O1 35540638 IXGNERUDXMMDKS-DYLHXGEVSA-N 493.581 4.266 0 40 JIAB CN(C(=O)Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)c1ccccc1 36685833 LCPMDYILUJDUSA-UHFFFAOYSA-N 459.575 4.173 0 40 JIAB COc1cccc(NC(=O)N2CC[C@@H](CC(=O)O)[C@@H](CC3=NCCc4cc(OC)c(OC)cc43)C2)c1 49590423 GJNCWASKGVLJIB-HKUYNNGSSA-N 495.576 4.093 0 40 JIAB biogenic,in-vitro CCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(Cl)c2)CC1 57063757 RFKFFRTUKKYGAC-MRXNPFEDSA-N 454.958 4.147 0 40 JIAB O=C(C1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1)N1CCCCCC1 57312636 AZXSJFQRYSSJGX-UHFFFAOYSA-N 450.608 4.266 0 40 JIAB CC(C)c1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)cc1 67219248 WUNLETCIZODLBE-UHFFFAOYSA-N 472.480 4.114 0 40 JIAB Cc1ccccc1N1CCN(C(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)CC1 67262369 IUVHGEOQCMWQOS-UHFFFAOYSA-N 483.616 4.334 0 40 JIAB CCCc1nc(NC(=O)CCc2nc3cc(S(=O)(=O)N(CC)CC)ccc3n2C)sc1CC 68737682 BSUCRLWPPRRMRI-UHFFFAOYSA-N 491.683 4.147 0 40 JIAB COc1ccc([C@H]2CCCN2CC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 70017076 MYATWHDSUZQVNR-DHIUTWEWSA-N 454.567 4.222 0 40 JIAB CC(C)(C)OC(=O)[C@@H]1CC(C(=O)Nc2ccc(NC3CCOCC3)cc2)=NN1c1ccccc1 95947890 WCCVQOJIVJSONO-QHCPKHFHSA-N 464.566 4.193 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 100396811 ZTDVDZJDXPJTNP-FXSVLNLJSA-N 462.933 4.006 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 100399049 WPGQABCIAJNACH-NNWNLIPWSA-N 474.557 4.188 0 40 JIAB COc1ccc(OC)c(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 101095371 WOTREAMTBGUSCZ-FCZYIYOXSA-N 473.957 4.428 0 40 JIAB COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C1=O)CC2 102332230 CKIHARIZEMGVHQ-KRWDZBQOSA-N 468.859 4.066 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 108229418 QAGITTCVMKUUPJ-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)n2N)c1 109377252 MTVJNGCLXLXSBC-UHFFFAOYSA-N 456.984 4.475 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222578505 MVBAWGHIGHSXGY-UHFFFAOYSA-N 492.553 4.281 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl 223870372 HMWSXWCMYVWNEY-UHFFFAOYSA-N 486.204 4.261 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1cccc2ccccc12 224682409 DIDPABSXKDLPFE-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2OC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780978 IDFUULCJBCGYFP-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 225097561 RSRTUGHXVGKHPI-AWEZNQCLSA-N 489.421 4.434 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2CCOC)cc1C 225154101 SITRZAUTOGAMNW-RPWUZVMVSA-N 463.607 4.364 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 225184939 QHWAFAMKHWFRMA-NRFANRHFSA-N 461.400 4.470 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cc(-c3ccccc3)on2)c2ccccc2O1 225898136 QSIORXFKKQIHCL-RUZDIDTESA-N 453.498 4.108 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCC(C)CC3)n2)cc1 225931072 HNLIRJQDNJPAEM-UHFFFAOYSA-N 468.671 4.444 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCC3)n2)cc1 225943329 UWNKEXXWHDWVGB-UHFFFAOYSA-N 451.625 4.203 0 40 JIAB Cc1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c([C@H]2Cc3ccccc3C(=O)O2)c1 256027848 GDMNCWRSLLPYQJ-AOYPEHQESA-N 498.535 4.121 0 40 JIAB CN(C)CCOc1cccc(C(=O)N2[C@H](c3ccccc3F)C[C@]3(C)NC(=O)CCCC[C@H]23)c1 257221656 DQAFORAQGHFTDB-DPZBCOQUSA-N 467.585 4.171 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1nc(C)cc1C(F)F 257285753 PIQKRUJJASYJNJ-RDFVAKDXSA-N 470.564 4.131 0 40 JIAB O=C(c1ccc(OCCN2CCCCC2)cc1)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257329134 XIQGSCZSFUJLSC-DEOSSOPVSA-N 477.584 4.377 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2c3ccccc3C[C@H]2C)cc1 260839047 HEPZOHUHFYYRJK-VZMLSGIISA-N 459.546 4.017 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc(Cl)cc1 408557963 PCXPQTUAXKTJBM-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 408586618 ARVAABBJHSLYSN-JTQLQIEISA-N 451.759 4.351 0 40 JIAB COc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cccc(OC)c3)cc2)cc1 408646514 OZQJELBRZLKZQX-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 408653658 AFYWTVVLHVBBTJ-QKAVXHIFSA-N 487.339 4.491 0 40 JIAB O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656418 MGTSGFXPLYPNRV-NJTJDHLSSA-N 492.358 4.276 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)c(OC)c1 408663284 NAIDAHPQKARCQQ-UHFFFAOYSA-N 462.502 4.331 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671912 ULTJKHTZCNVNGJ-JTRNISLESA-N 486.568 4.106 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409115854 LFDLHTUQVLETLI-UHFFFAOYSA-N 457.939 4.132 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Cl)cc1Cl 409208799 DJNUKGCPPHVNBV-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cc3c(cc2Cl)OCO3)C1=O)Nc1ccccc1Cl 409221706 UZMUTLPWNJXCDW-OMCISZLKSA-N 451.287 4.397 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc2ccccc12 409359116 VYULMRBCRWUVKH-UHFFFAOYSA-N 463.538 4.251 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 409392163 PRVXDPSYNGIVDE-UHFFFAOYSA-N 499.976 4.067 0 40 JIAB Cc1cc(O)nc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc12 604419733 XOTNYXWFDANYJC-SANMLTNESA-N 478.508 4.392 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)CC2=O)cc1 1889149245 BRBVQJMTQBDYQY-IBGZPJMESA-N 477.948 4.270 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)C(=S)Nc1cccc(Cl)c1)OCCO3 891263 DPBCAACFICCCMV-IBGZPJMESA-N 485.993 4.331 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2Cc2ccco2)cc1 915734 COHQLDPZPGGVCP-UHFFFAOYSA-N 450.520 4.422 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)cc2c1 926749 QQNZHBSZPGQRFQ-UHFFFAOYSA-N 457.582 4.234 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 951587 LRHRSZDEJUTPFD-VBKZILBWSA-N 468.575 4.309 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2c(F)cccc2Cl)cc1 980876 KQHUQPTVDQQTAI-UHFFFAOYSA-N 452.979 4.381 0 40 JIAB COC(=O)c1ccc([C@H]2[C@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1444324 NJTVDSRJSONYRA-UIOOFZCWSA-N 491.540 4.073 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1 2093436 GMVMXTWUBVXJKN-NRFANRHFSA-N 483.586 4.197 0 40 JIAB biogenic Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 2136750 IKGHSLKPWOYBCG-SFQUDFHCSA-N 465.600 4.347 0 40 JIAB CC1(C)CC(N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)CC(C)(C)N1 2151836 NXXNCANXQQZIEB-OZXSUGGESA-N 470.617 4.162 0 40 JIAB biogenic O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 2624101 ZWMQMBSDSPDSTR-UHFFFAOYSA-N 474.498 4.123 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720787 HAOZJZCPTIIYSM-UHFFFAOYSA-N 484.581 4.327 0 40 JIAB COc1cccc(-n2c(SCc3c(C)noc3C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3285990 ALUVBXNWHJQOKE-UHFFFAOYSA-N 499.618 4.090 0 40 JIAB CCCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1 3637576 HDMZMMMEVWQQCS-TZIWHRDSSA-N 460.596 4.484 0 40 JIAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccc4c(c3)OCO4)[C@@H](CC)C2)c1 8295702 DHYWIARWOFRGLB-PMACEKPBSA-N 495.576 4.179 0 40 JIAB biogenic,in-vitro Cc1ccc(-n2nc3ccc(NC(=O)c4ccc(I)o4)cc3n2)cc1C 8384484 SZOIGOKELBNEIT-UHFFFAOYSA-N 458.259 4.487 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1ccncc1 8900189 LAYDNJGFHGAREC-MRXNPFEDSA-N 450.549 4.002 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(OCc3ccccc3)c2)cc1 9031768 QHTJNHMZXOZOLU-LJQANCHMSA-N 496.585 4.136 0 40 JIAB COc1cc(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc(OC)c1OC 9252107 QRSVRCAJQNPAEH-UHFFFAOYSA-N 476.920 4.439 0 40 JIAB O=C(COc1coc(CN2CCc3ccccc32)cc1=O)N1CCC(Cc2ccccc2)CC1 9286049 TXVQOBXNZUOKQD-UHFFFAOYSA-N 458.558 4.063 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 9377465 YCHHGORRQYJKCX-HXUWFJFHSA-N 477.611 4.071 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccnc1 9379377 KMJOTCGZPFDEMG-HSZRJFAPSA-N 471.586 4.330 0 40 JIAB CCOC(=O)[C@@H](CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1 9382839 KCKODUAXFLDJOP-QGZVFWFLSA-N 454.577 4.126 0 40 JIAB CCOc1ccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccco2)cc1 9517128 DEBBYKOWHJJVBI-OAQYLSRUSA-N 453.520 4.041 0 40 JIAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9579136 FULWCDRHHGIQHO-SECBINFHSA-N 488.413 4.301 0 40 JIAB Cc1ccc(-c2nnc([C@@H](C)OC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 9613972 QRJOPSTUISNZHU-QGZVFWFLSA-N 455.536 4.138 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(F)c(F)c3F)n2N)c1 9645181 UOGDLWCVNXQRMH-UHFFFAOYSA-N 465.501 4.151 0 40 JIAB COCCn1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661597 ZTEHGZJGIRFPGW-UHFFFAOYSA-N 456.424 4.056 0 40 JIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9671469 CHHIINYWRUXAQC-UHFFFAOYSA-N 493.408 4.004 0 40 JIAB CCCOc1c(Cl)cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1OCC 9717527 DTAMMWONJBVVHZ-UHFFFAOYSA-N 460.958 4.033 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)NCc1ccc(Cl)cc1 9751114 XEQSTDQZCNHGCY-KRWDZBQOSA-N 483.977 4.384 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 9855946 DHIDIOGXDXJEMP-UHFFFAOYSA-N 484.508 4.041 0 40 JIAB COc1ccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1S(=O)(=O)N1CCCC1 9884058 BFQRABFLBMKWBN-UHFFFAOYSA-N 457.577 4.164 0 40 JIAB COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 9933930 GITKHRPDCWJWKF-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N3CCN(c4ccc(O)cc4)CC3)c2c1C 9956872 FNWUWFLLKLSCLP-UHFFFAOYSA-N 495.649 4.195 0 40 JIAB CCOc1ccc2nc(NC(=O)[C@H](CC)Sc3nc(=O)cc(N)n3-c3ccccc3)sc2c1 10035020 DTRHKBPDHWNAOY-KRWDZBQOSA-N 481.603 4.333 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 10274386 KNLQGSBKKHWINI-NRFANRHFSA-N 462.937 4.443 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10326934 LEEURHOQJFRVFB-KRWDZBQOSA-N 466.559 4.404 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC(NS(=O)(=O)c2cccs2)CC1 11719934 DXZKZSAKKUGNDL-GFCCVEGCSA-N 495.976 4.190 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)c1 12478348 LCZICBQEROEDAR-QHCPKHFHSA-N 490.564 4.141 0 40 JIAB O=C(Nc1cc2c(cc1Cl)OCO2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12815848 DOASBKNRENFWBS-UHFFFAOYSA-N 490.887 4.127 0 40 JIAB NS(=O)(=O)c1cc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)ccc1Cl 12818866 FYHLMBXGSRQBCG-JOCHJYFZSA-N 477.897 4.091 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cc(C)cc(C)c1 13038132 MJPZBZXAJBWLOJ-UHFFFAOYSA-N 473.639 4.342 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)cc1 13071244 KXBOPICRNIQTTM-HXUWFJFHSA-N 472.636 4.102 0 40 JIAB COCCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 13102052 WYZZRIJKFMIFOI-OAHLLOKOSA-N 466.588 4.286 0 40 JIAB Cc1ccc(-c2csc(SCC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)n2)cc1 13120246 SDJXAMLYHZEYBG-SFHVURJKSA-N 450.651 4.169 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1 13151147 HFYBMUUDCPQRCS-QHCPKHFHSA-N 498.580 4.309 0 40 JIAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1 13506112 OVTFFRCXMRUVBW-NRFANRHFSA-N 461.653 4.214 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13583732 ISKDVBNRYWQCKS-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13678629 SPNXAPNSZYMIIH-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1 14155330 CNJYXXSNPLXBKN-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB NC(=O)[C@@H]1CN(C(=O)c2cn(Cc3ccccc3Cl)nc2-c2ccccc2)c2ccccc2O1 14252541 GESDZOBUYBSUDD-QHCPKHFHSA-N 472.932 4.145 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 14570384 WCNAKGQBFQUKCA-LBPRGKRZSA-N 456.955 4.062 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)Nc1ccc2c(c1)OCCO2 15390656 YDHRZGAVBLAUHC-UHFFFAOYSA-N 496.567 4.350 0 40 JIAB COc1cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)cc(OC)c1 15865466 ODFNFBYRXCALSP-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1NC[C@@H]1CCCO1)c1cc(Cl)ccc1Cl 16956568 RZFLNRZZWIGYOC-ZDUSSCGKSA-N 453.351 4.328 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c(C)c1 16994056 DTZOHFHBWAXBBO-UHFFFAOYSA-N 487.025 4.001 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3Cl)c2)cn1 17296834 APUGTRSIUXRDJO-UHFFFAOYSA-N 452.319 4.450 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868192 PLPKLXOJQBJLOR-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 20020491 GQHMXXCKQSHMBI-RUZDIDTESA-N 480.586 4.459 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(OC)c(-c3ccc(CO)o3)c2)cc1Br 20152959 YZWCNYYBKYSJRQ-UHFFFAOYSA-N 491.363 4.345 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)cc1 20449636 ACOSTKOKLXGDDS-OAHLLOKOSA-N 467.522 4.176 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1N1CCCC1=O 20494668 IIWFCTXOYZLVAN-LJQANCHMSA-N 477.586 4.414 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccccc1 20494898 OTSDDFFQAPFTIC-OAHLLOKOSA-N 471.966 4.455 0 40 JIAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5ccccc5)CC4)ccc32)cc1 20766183 OONQBWHLUVDFPJ-UHFFFAOYSA-N 475.614 4.099 0 40 JIAB Cc1cc(NC(=O)C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)c2ccccc2n1 22766830 QYIJKVMAGXFBPW-RUZDIDTESA-N 470.598 4.459 0 40 JIAB O=C(COc1ccc(-n2cnnn2)cc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 27988744 WOJBWBVAACWEEY-UHFFFAOYSA-N 494.389 4.130 0 40 JIAB CN(Cc1ccc(-c2ccccc2)o1)C(=O)CN1C(=O)[C@](C)(c2ccc3c(c2)CCC3)N=C1O 28616674 BVHKYWNKALZMGG-MHZLTWQESA-N 457.530 4.065 0 40 JIAB CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)CCc2nc(-c3ccccc3)no2)CC1 30254066 ZWHNINZHXCQDCA-UHFFFAOYSA-N 459.472 4.079 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Br 32127561 PKFJFXOULNPCRJ-UHFFFAOYSA-N 477.340 4.074 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3F)c2)c(C)s1 32532395 YZOOMXQDLCPWCT-UHFFFAOYSA-N 454.570 4.414 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)c(Cl)c2)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640790 WGFIPDIPQDNAJV-RDJZCZTQSA-N 457.404 4.277 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CCCN(c2cnccn2)C1 32777497 WAJMXLLJINDZAD-HXUWFJFHSA-N 456.525 4.001 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)N1CCC(CCc2ccc(O)cc2)CC1 32882805 YJMLVCQBFYYUDS-UHFFFAOYSA-N 477.026 4.315 0 40 JIAB NS(=O)(=O)[C@H]1CCCN(c2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1 32911824 KPYPOHZRICNMTK-HNNXBMFYSA-N 456.618 4.344 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)o1 33623215 ILXZOWXDFBAOIS-NDENLUEZSA-N 476.485 4.055 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 33937082 KKDKNCYWJLNQPH-DNQXCXABSA-N 472.593 4.156 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 35268871 SCTFLBFPFHWYDX-MOPGFXCFSA-N 450.608 4.340 0 40 JIAB COc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2c(Cl)nc3sccn23)cs1 39608164 DUBGRKRHZWRQAM-VOTSOKGWSA-N 488.978 4.452 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Nc2ccccc2OC)c(NC(=O)c2ccccn2)c1 40059931 YKWOTTDRKSHSLN-UHFFFAOYSA-N 454.552 4.117 0 40 JIAB O=c1ccn(-c2cccc(Br)c2)nc1-c1nc(-c2cccc(Br)c2)no1 49006411 TVVBAWBFXLWSDX-UHFFFAOYSA-N 474.112 4.475 0 40 JIAB CCOc1ccc(NC(=O)CN[C@@H](C)c2cccc3ccccc23)cc1S(=O)(=O)N1CCCC1 57290276 XKVARVVHFDMKQJ-IBGZPJMESA-N 481.618 4.312 0 40 JIAB C[C@@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 57383551 FSEGYYKYWNXTQE-OAHLLOKOSA-N 456.340 4.261 0 40 JIAB Cc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1-c1ccccc1F)CCO2 57487555 QTVHOIRKKWPEMH-UHFFFAOYSA-N 467.547 4.412 0 40 JIAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(oc3ccccc32)c1=O 57523184 HTLHKFQJBUALFO-UHFFFAOYSA-N 451.504 4.070 0 40 JIAB O=S(=O)(c1nc(-c2ccccc2)sc1-c1ccccc1)N1CCN(CCc2ccccn2)CC1 82087235 OPUWOSYMXGIRBZ-UHFFFAOYSA-N 490.654 4.421 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100901975 JHNDDECNWMYHER-JUZIFECCSA-N 496.013 4.163 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102225288 IITFZHWEZVZAEG-ZRWHEIHHSA-N 458.603 4.296 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)c1 103525547 XNTOPXWHZWCKPS-SSUZURRFSA-N 486.568 4.230 0 40 JIAB Nc1ccccc1S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195766385 PRRXJWSOJXNNEY-UHFFFAOYSA-M 474.217 4.028 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 216290817 RIDQHKYKYUQJCK-IERDGZPVSA-N 453.004 4.407 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)c1 222734153 NAHSTJMVEOYKFQ-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223075772 BEUQAGIBUHLBRL-SVBPBHIXSA-N 472.585 4.001 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 223196839 ZHHPZPDNQNARPG-HOTGVXAUSA-N 465.363 4.299 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(C)cc2)cc1 223729546 FHDCSCWIMMVOJO-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cccc(Cl)c2)cc1 223839062 HPJOFPQFXSHMHC-UHFFFAOYSA-N 450.988 4.240 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2ccccn2)N1c1ccc(N2CCOCC2)cc1 223947743 SMFDMTJMFSZKEF-RRPNLBNLSA-N 496.640 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCOc3cc(C)cc(C)c3)c2)cc1 224106194 NPPIFKGBSXFWRI-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB C[C@@H](C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224220026 DEGSLYOTYMZLCZ-HRAATJIYSA-N 478.561 4.462 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 224404198 ZBMOIRBSPBBNBP-QFIPXVFZSA-N 454.542 4.353 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224658705 LTJGAYVZXFFDSR-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224781817 DNCOCCFRPWNHJI-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB C[C@@H](CNC(=O)c1ccc(CN(c2c(F)cccc2F)S(C)(=O)=O)cc1)c1ccccc1 224888370 WQVLZVJXPAPPRU-KRWDZBQOSA-N 458.530 4.465 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225172910 NERVVXSQFDTTCL-UHFFFAOYSA-N 475.636 4.446 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)c1 225251402 ABSJXSALSMNNGQ-GOSISDBHSA-N 472.950 4.019 0 40 JIAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCC[C@H](C)C3)c(O)nc2cc1OC 253500008 RZBSSFRYWRGCFS-QMHKHESXSA-N 466.586 4.271 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500320 BWXCIUNLSFTSLX-NFBKMPQASA-N 462.554 4.009 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3Cc3ccccc3OCC(=O)O)O[C@@H]21 257223575 DXZAIKILOWGARX-NMNFXAFOSA-N 453.535 4.050 0 40 JIAB C[C@]1(O)CCN(CC(=O)Nc2nc3ccc(Cl)cc3s2)C[C@@H]1Oc1cccc(Cl)c1 257244635 IMEDWFXGWFHCDF-RXVVDRJESA-N 466.390 4.446 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1cc(F)ccc1Oc1ccccc1 257277814 NZNGBHJTMGVXCW-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB Cn1c(=O)n(C)c2cc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)ccc21 408598894 CHSUVKXGMNKGNO-UHFFFAOYSA-N 482.569 4.127 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)cc2C)cc1 408923130 ABVTZWFQXOZKNI-UHFFFAOYSA-N 472.632 4.450 0 40 JIAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1cccc(F)c1 409034567 OGJLUSLWPIFIIV-SXGWCWSVSA-N 465.344 4.205 0 40 JIAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)C(C)C)c1 409058286 MBEHXSZGRVZOLV-OAQYLSRUSA-N 469.586 4.429 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)N1CCOCC1 409131047 MUWNDLKKRFJDAT-MTJSOVHGSA-N 481.961 4.394 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)ccc1OCC(=O)OC 409132138 NHWUGALYUBAZIB-RCCKNPSSSA-N 455.532 4.306 0 40 JIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c1 409227705 VFBHZDHYMKPQJO-CAOOACKPSA-N 450.875 4.171 0 40 JIAB COC(=O)c1ccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c3ccccc32)o1 409394390 ZVGJFPLZZCLPCH-KEBDBYFISA-N 482.514 4.057 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1cnn(CC)c1 642230481 RNSHJUPMRSGUOQ-UHFFFAOYSA-N 493.383 4.117 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCCC2)n(C)n1 643557930 AETIQHNEBIDLLW-UHFFFAOYSA-N 461.006 4.049 0 40 JIAB Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2c1nc(Br)n2Cc1ccccc1Cl 647540 PQHFFRWYJHNDKY-UHFFFAOYSA-N 494.176 4.063 0 40 JIAB CCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2ncnn21 959058 XNCMWFYKGHLGCP-IBGZPJMESA-N 454.328 4.367 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@@H](CC)C2 1003043 ISBRJJVZSHATOQ-LLVKDONJSA-N 463.510 4.376 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc2F)cc1 1441595 HCWLKNNYASGVLP-UHFFFAOYSA-N 468.506 4.077 0 40 JIAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)Nc3cc(C)on3)nc2s1 3174192 VNVMGUUFLRLSEB-UHFFFAOYSA-N 454.577 4.290 0 40 JIAB O=c1ccc(-c2cccs2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 5437682 MRIKFJNRHZXOME-LSDHHAIUSA-N 480.533 4.404 0 40 JIAB biogenic,in-vitro O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCCc1ccccc1)OCO3 6446487 KQGNLKONALLXOT-UHFFFAOYSA-N 477.611 4.438 0 40 JIAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(C)cc3c1=O)C(=O)N2CCCOC(C)C 8917012 DIYUUTNOFPJUEH-MUUNZHRXSA-N 474.557 4.373 0 40 JIAB O=C(c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl)N1CCC(Cc2ccccc2)CC1 8917179 VDXLDMMHRVXVFL-UHFFFAOYSA-N 469.994 4.199 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9220095 BZRUUCLLZFWAPG-JOCHJYFZSA-N 464.543 4.236 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1C 9226232 UJPQCNHWMGWMNL-IBGZPJMESA-N 477.586 4.052 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1 9262406 QJVSQHWVXBXZPI-ZEQRLZLVSA-N 455.514 4.360 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1 9262407 QJVSQHWVXBXZPI-DNQXCXABSA-N 455.514 4.360 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccccc1OC(F)F)n2CC 9285045 GLCDAMKQXMPIHN-UHFFFAOYSA-N 494.564 4.259 0 40 JIAB O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 9371547 QWSKAQPNRUCSKG-MSFWWKAZSA-N 479.488 4.437 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1ccc(Br)cc1 9413546 ZOQADPCFQXRGPY-SANMLTNESA-N 450.745 4.303 0 40 JIAB COc1ccc(-c2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2C[C@H]2CCCO2)cc1 9450322 OSSIESGOIRFSOL-QGZVFWFLSA-N 483.619 4.340 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1 9463461 CMVYTZUQNORLMP-SFHVURJKSA-N 497.617 4.472 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncnc3ccccc23)c1 9581042 CNJDHLSTIGBZPP-UHFFFAOYSA-N 465.000 4.045 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9596258 SCDKUKXIRJOBFO-UHFFFAOYSA-N 488.613 4.303 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2cccs2)c(C(=O)C(F)(F)F)s1 9599543 HYBYUPGETHEYMC-UHFFFAOYSA-N 474.507 4.419 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 9614042 YUOWIJPOJLBIEW-RDGATRHJSA-N 463.534 4.020 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc2c(c1)OCCO2 9634382 MJIXYXFJPDDQKQ-QGZVFWFLSA-N 473.558 4.070 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@@H](Cc2ccccc2)c2ccccc2)C1=O 9778713 ULCGKCCVVLWIPC-CUBQBAPOSA-N 455.558 4.334 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Cc4ccccc4)n3C)cc2)cc1 9820672 JQPKGDAJNDBYOD-UHFFFAOYSA-N 487.585 4.398 0 40 JIAB CCCCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2C)c2cc(Br)ccc21 9948521 WTAUNJDOZZJNEE-XMMPIXPASA-N 488.378 4.216 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)cc2C)c1 9972594 LJRADZHXEZQXLY-RPWUZVMVSA-N 489.524 4.395 0 40 JIAB CCCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1 9983177 QJBSENVZHKVHLG-HOTGVXAUSA-N 466.987 4.179 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 10235899 SXWRGEJQPAIINA-UHFFFAOYSA-N 457.983 4.484 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1NS(=O)(=O)c1ccccc1 10314699 RHHXYWANZMNANC-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)Nc1ccc(F)c(F)c1F 10650309 IXWXIWVHFHEHCM-LBPRGKRZSA-N 461.415 4.492 0 40 JIAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C12CC3CC(CC(C3)C1)C2 11775283 QSFKFVYCBRULLS-KWJFTMPMSA-N 476.547 4.081 0 40 JIAB CCC(=O)c1ccc(OC[C@H](O)CSc2nnc3cc(C)c4ccc(OC)cc4n23)cc1 12512548 SNEDANYUZKERAM-KRWDZBQOSA-N 451.548 4.324 0 40 JIAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1 12522260 UUIYWPIRVFKBBM-AWEZNQCLSA-N 452.780 4.260 0 40 JIAB O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)[nH]n1 12540811 GUCMDBGYBBYJAE-UHFFFAOYSA-N 475.526 4.300 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(-n2ccnc2)cc1 12556817 IYCVFJVEDVAQLU-QGZVFWFLSA-N 464.522 4.303 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4ccccc4F)nn32)cc1 12571219 HUFNXHDJXGLCOB-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 12605533 DAMRPVXUAASSMH-UHFFFAOYSA-N 466.968 4.264 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12797657 LDFPPTLSZYMDPJ-AWEZNQCLSA-N 470.784 4.197 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 12821641 PWYUNWICUSOXRK-UHFFFAOYSA-N 499.036 4.025 0 40 JIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1 12845400 LUYTWPYWLZHFTQ-UHFFFAOYSA-N 472.973 4.084 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(OC[C@H]2CCCO2)cc1 12848884 LLKPSWIKGBBMFT-LJQANCHMSA-N 455.942 4.187 0 40 JIAB CC(=O)c1ccc(NC(=O)CCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 12862905 NHYVFJDTUWOCIW-UHFFFAOYSA-N 454.880 4.107 0 40 JIAB CCCCOc1ccc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc3c(c2)OCCO3)cc1OC 13012764 ABDRFKOUGQAFHB-XYOKQWHBSA-N 468.550 4.146 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 13063279 UARQTHNNIVDRFV-AUUYWEPGSA-N 459.395 4.472 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc1 13101677 VXBRBLQTZLPCPS-IHWFROFDSA-N 482.737 4.336 0 40 JIAB Cc1cc2nc(COC(=O)c3ccccc3NC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)n2o1 13370373 NXMCAZBOCQEQBB-UHFFFAOYSA-N 461.518 4.108 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494519 KRMZQXAQIGWOOP-JOCHJYFZSA-N 464.570 4.415 0 40 JIAB CCOc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3)CC2)cc1 13504821 VQERFXNYZKMSTN-SANMLTNESA-N 472.568 4.171 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1 13578996 CXSREQYKAAUNKM-RBUKOAKNSA-N 490.434 4.106 0 40 JIAB CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13683468 IISXFJXBVCUSQW-UHFFFAOYSA-N 455.407 4.194 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(N3CCC(C(=O)c4ccccc4)CC3)c2c1C 14315238 FZPNQABSWMVTEN-UHFFFAOYSA-N 450.608 4.240 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1 14329631 DRFJLFNUBJHVMQ-UHFFFAOYSA-N 479.606 4.405 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1 15600112 UNWSLBVFTXOXBD-MCADVSAISA-N 489.682 4.061 0 40 JIAB COc1ccccc1N1CCN(Cn2nc(-c3ccc(F)cc3)n(C[C@@H]3CCCO3)c2=S)CC1 16076240 YLNFLWUGWGTQGE-NRFANRHFSA-N 483.613 4.187 0 40 JIAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)coc2c1 16738357 RDVANZRTHMMHMD-HDICACEKSA-N 456.564 4.029 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c(Br)cc1O 17167173 FJUDRVYUJQCREI-MFOYZWKCSA-N 477.336 4.228 0 40 JIAB COc1cc([C@@H]2c3sc(S)nc3S[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]32)ccc1O 17836857 FKQLECAQAZHINV-JZXOWHBKSA-N 470.597 4.250 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 19523004 GAQZINSHGKJQCX-UHFFFAOYSA-N 468.985 4.110 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4ccc(OC)cc4OC)ccc32)c1-c1ccc(Cl)cc1 19821586 RECYSFJGGSFUBE-UHFFFAOYSA-N 461.909 4.328 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1Cl 20006081 SLOGEXBITSJFRN-NRFANRHFSA-N 458.967 4.185 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3cc(OC)c(OC)cc23)C1 20381304 BOHSEDAOVIRVLR-GOSISDBHSA-N 498.601 4.173 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20889210 IXMIMDXCPYTCFA-UHFFFAOYSA-N 452.532 4.016 0 40 JIAB O=C(C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 21005874 AOCJXWLSVZKYCU-QHCPKHFHSA-N 493.523 4.406 0 40 JIAB CCOc1ccc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)cc1 21123080 FELQRROPGVRECY-UHFFFAOYSA-N 454.482 4.360 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccccc2Cl)CC1 21578329 GEEPDFZYPGRGJJ-UHFFFAOYSA-N 450.366 4.460 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1 21633208 WWKBUWLWINTWLC-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 22427856 XXYDKDGPSCPLBA-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1 22519359 GZHXXNKNHIWJKY-UHFFFAOYSA-N 462.637 4.404 0 40 JIAB Cc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 23157238 QPOQOBOEDPWBKK-FQEVSTJZSA-N 465.579 4.069 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1 23257526 OZNPDCQKRVJWSQ-AREMUKBSSA-N 495.048 4.167 0 40 JIAB O=C(OCc1csc(-c2ccco2)n1)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 25440615 WDYRHTLFJYNDEO-UHFFFAOYSA-N 465.512 4.321 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c(C)c2)CC1 29376532 NIRLLWKQONDOPB-UHFFFAOYSA-N 496.608 4.329 0 40 JIAB Cc1cccc(C(=O)N2CCCN(CC(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)c1 29851028 IMLPKPMZNQYJOD-VWLOTQADSA-N 479.671 4.440 0 40 JIAB O=C(N[C@@H](c1ccc2c(c1)CCCC2)c1cccs1)C1CCN(c2ccc3nncn3n2)CC1 30574022 BQOSSCFQVUJGFK-VWLOTQADSA-N 472.618 4.187 0 40 JIAB Cc1cccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1 32641187 JYQLZVNUZPIBQK-SJLPKXTDSA-N 469.401 4.172 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)cc1Cl 33026340 CBODXJKXEAIYOP-UHFFFAOYSA-N 487.990 4.450 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)N[C@]23C(=O)Nc2ccc(C)cc23)cc1 35365943 HOVPFYILYPOEDM-KNAJXNNHSA-N 483.568 4.179 0 40 JIAB biogenic CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1 36358542 BTMYKHFIZFLIIG-QFIPXVFZSA-N 454.958 4.364 0 40 JIAB CCN(CC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36447011 ZXIILPBGQUBJSK-HSZRJFAPSA-N 469.545 4.024 0 40 JIAB COc1cc(OC)c(-n2nnc(-c3nc(-c4ccc5c(c4)OCO5)cs3)c2N)cc1Cl 38486912 NJBRFRRDEIBEAM-UHFFFAOYSA-N 457.899 4.039 0 40 JIAB CN(C)c1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 38693478 SDQUPKHLAJGOIZ-UHFFFAOYSA-N 453.539 4.286 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)cc1 38756348 AJLZCYZBMHISLJ-JOCHJYFZSA-N 460.596 4.006 0 40 JIAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)COc3ccccc3Cl)cc(=O)n2o1 41077229 GDUANTQIHUXIGP-UHFFFAOYSA-N 474.300 4.499 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(OC)c(Cl)c4)c3)nn12 57316335 SVWLBKACGJSWCU-UHFFFAOYSA-N 472.983 4.204 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c(F)c1 57486418 BQZBMKUFWTVZIX-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB C/C=C\C(=C/C=C/C(=O)OCC)N1c2[nH]c(=O)c3ccccc3c2C(=O)C12C=CN(CC)C=C2 57608033 SYJSALHSKWMCOT-CUCYGUBQSA-N 457.530 4.212 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C 61997557 XJBYWFYXIAOOJI-AYYZNIGUSA-N 479.448 4.400 0 40 JIAB biogenic O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(Cn2ccc(=O)c3cccc(OC(F)(F)F)c32)C1 62640144 HMVVLSRZNVOKOA-CQSZACIVSA-N 480.874 4.257 0 40 JIAB COC(=O)CCNC(=O)/C=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 62715510 RIRXSCYOUBUOQP-BQYQJAHWSA-N 462.340 4.038 0 40 JIAB Cn1cc(-c2ccc(Cl)cc2)c2ncn(CC(=O)Nc3ccc(Br)cc3)c(=O)c21 67235770 IGTOULDWIKZJOW-UHFFFAOYSA-N 471.742 4.457 0 40 JIAB C[C@H](CCC(=O)Nc1ccccn1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72326096 UJMSUQOBOIZPPU-JPIKTFBASA-N 484.681 4.398 0 40 JIAB biogenic CN(CC(=O)Nc1ccccc1SC[C@@H]1CC1(Cl)Cl)S(=O)(=O)c1ccccc1 83858930 WVGQYBLWHVBQLK-AWEZNQCLSA-N 459.420 4.232 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(OC)cc2)cc(=O)c1O 96335902 RPTCRJSPERIVIL-GOSISDBHSA-N 472.515 4.056 0 40 JIAB Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)c3CO2)cc1 97943809 ZIVUVSBNOLDXCW-QFIPXVFZSA-N 479.968 4.002 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1 101164197 OBXLNGUQFGDGLF-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 108990314 MKJJUURQMUATBA-ZIAGYGMSSA-N 463.365 4.016 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)c2ccccc2OC)cc1 113938085 ITQFVZAJQKCFIN-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@@H](C)NC(=O)c4ccccc4)n3C)n2)cc1 143117466 ZNJIRXRVZXELEK-MRXNPFEDSA-N 492.630 4.469 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1 170612591 OWEJXHLHUPFABP-MULDDASSSA-N 470.591 4.323 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)Oc2ccc(Cl)cc21 216337536 NBWWMQBRTMSHDK-HNNXBMFYSA-N 469.268 4.178 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1 222838979 YNDAIPHFGNHVQT-VWLOTQADSA-N 462.615 4.315 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2)cc1 223741610 IPOOFRDHJNAVOE-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1C 223914277 FSJNSVRELKQZMM-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CN(c1ccc(C(=O)NCc2ccncc2)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 224245946 SEWLARGFPUHUNE-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 224692501 OSDATDGXWLCKDD-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)s1 224814468 UCMMVMPJFLTKAH-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224997746 YUFLNUVSTIENEX-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 225696742 YRCQSBQTOUUHGW-VWLOTQADSA-N 464.587 4.084 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3c(F)cccc3Cl)ccc21 225724893 FPBLRKJAJNXGRV-UHFFFAOYSA-N 475.032 4.477 0 40 JIAB COc1cccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccc(C)cc2)c1 225730127 XTJPWBWEFIKJCX-UHFFFAOYSA-N 492.648 4.190 0 40 JIAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225863079 YPSGCYTYRDNGHP-NRFANRHFSA-N 499.460 4.403 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCCC3)CC2)cc1Cl 408584350 OOLGRICNRGBQMR-UHFFFAOYSA-N 457.036 4.369 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1ccc(Br)cc1 408613785 VPCYZYLNBQFRMG-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408637305 ZTUXODIKZMPWNH-UHFFFAOYSA-N 468.575 4.314 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@@H]12 408665869 QSFIGYBQQOTWEB-VCSRXXJTSA-N 480.520 4.337 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)cc1Cl 408680006 FUEXMWRPZZMACZ-LJQANCHMSA-N 464.953 4.442 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)cc1F 408696061 VQZLDZFHJVBGOM-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccc(C)cc1 408701840 GXKOJIHYXYXEEB-UHFFFAOYSA-N 476.664 4.232 0 40 JIAB O=C1S/C(=C\c2cc3c(cc2Br)OCO3)C(=O)N1CCOc1ccc(F)cc1 409051939 DTKMPPQMRMQYFP-IUXPMGMMSA-N 466.284 4.432 0 40 JIAB O=S(=O)(Oc1c(Br)cc(CO)cc1Br)c1ccc(Cl)cc1 409109587 HTMRCEMUJFAGCI-UHFFFAOYSA-N 456.539 4.125 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)cc1 409245281 QGZVCNXUVHESEH-OVCLIPMQSA-N 466.129 4.319 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409262627 JDZMMCPFAIZKAE-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB O=C(CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 409411235 VBVQKBSDJQIMEA-UHFFFAOYSA-N 493.368 4.234 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1 520603242 BESRYUXHORPZCT-UHFFFAOYSA-N 456.546 4.156 0 40 JIAB COC(=O)C[C@@H](c1cccs1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524731642 FTWBSLSPIUFRDP-OWJWWREXSA-N 469.515 4.086 0 40 JIAB biogenic COCCN1Cc2ccccc2CC2(CCN(C(=O)[C@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105820 QBTFNFFYLHZCRS-RPWUZVMVSA-N 467.009 4.284 0 40 JIAB CCOc1cc(C(=O)N2CCC(CC(=O)NC3CCCC3)CC2)ccc1OCc1cccnc1 619650328 JNGBSMHACHBFHN-UHFFFAOYSA-N 465.594 4.360 0 40 JIAB COc1ccc(CCC(=O)N2Cc3cccc(C)c3NCC[C@H]3CC[C@@H](C2)N3C)c(OC)c1OC 643574078 AQFCQWTXADLTAU-PKTZIBPZSA-N 481.637 4.261 0 40 JIAB O=C(N[C@@H]1CCCN(C(=O)c2ccccc2)C1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 1115958693 DXHTURLXJNEISA-RBBKRZOGSA-N 477.540 4.070 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(Cl)cc2Cl)cc1 638411 XOVSJOAWOJDGQZ-UHFFFAOYSA-N 467.374 4.402 0 40 JIAB COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)cc1OCc1ccccc1 956693 RBNPZRCPYTZOKD-HSZRJFAPSA-N 460.559 4.101 0 40 JIAB CN(CCCN1c2ccccc2CCc2ccccc21)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 1459051 CEEQRVVLAXFJKT-UHFFFAOYSA-N 477.630 4.336 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3cccc(OC)c3)C2=O)cc1 2107064 JAAKTFVBDMNVRA-LSYYVWMOSA-N 481.552 4.070 0 40 JIAB biogenic COC(=O)C1=NN(c2ccc(OC)cc2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2427134 YQNPIEBBJCHONI-QFIPXVFZSA-N 471.560 4.004 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)c[nH]c1SCC(=O)NCc1ccc(OC)c(OC)c1 2619140 PBXZYOUTRCHJGH-UHFFFAOYSA-N 454.548 4.284 0 40 JIAB CCCn1nnnc1NCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 2622233 GVYPATRMPWCJFV-UHFFFAOYSA-N 450.312 4.184 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1C 2690394 UQZCMEFQXLMKCR-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(F)cc3)n2n1 2969658 LHBFSEORXYSRFF-UHFFFAOYSA-N 475.553 4.273 0 40 JIAB O=C(COC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)Nc1ccccc1 3295021 XELOJTBBZUTCET-UHFFFAOYSA-N 483.318 4.262 0 40 JIAB COC(=O)c1ccc(CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(OC)cc2)o1 3311977 LCHIRGISDLFBOL-INIZCTEOSA-N 456.568 4.495 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 8606642 NYTZOTUWNPAAKH-VWLOTQADSA-N 456.502 4.330 0 40 JIAB CC(=O)Nc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 8853082 YVQVBVBWCBVFCG-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 8966044 LPUVHELLRLCFBR-SFHVURJKSA-N 494.617 4.297 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 9158076 PCYZJDJMGNFESO-XZOQPEGZSA-N 455.518 4.451 0 40 JIAB O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCC(Cc2ccccc2)CC1 9286053 OGKSBBJZTDGHHH-UHFFFAOYSA-N 472.585 4.058 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)sc1C 9303381 GLEGGMWPRKPVQB-LBPRGKRZSA-N 498.556 4.208 0 40 JIAB Cc1sc2nc(SCc3cccc(S(=O)(=O)N(C)C)c3)n(C(C)C)c(=O)c2c1C 9315159 YJHUPQVITIFQHY-UHFFFAOYSA-N 451.639 4.198 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccco3)C2)cc1 9380826 KCIYFBNSWNWXRV-HXUWFJFHSA-N 493.994 4.235 0 40 JIAB COc1ccccc1C1=NN2[C@@H](C1)c1cc(Br)ccc1OC21CCN(C(C)=O)CC1 9427862 YYDXGGVDZYGBGM-FQEVSTJZSA-N 470.367 4.340 0 40 JIAB CCCn1c(COc2cc(Cl)ccc2Cl)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9467127 LBQFUXZTRJXSNB-UHFFFAOYSA-N 484.405 4.353 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cc(Cl)ccc2C)CC1 9477804 DPOBTXXZONPRBR-UHFFFAOYSA-N 499.011 4.466 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 9588870 MJGZYNGWXXHECT-INIZCTEOSA-N 459.531 4.486 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c(Cl)cccc1Cl 9662719 IUEGLCLLBUYHPP-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB COc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)[nH]c2c1 9715396 BSBPOWJCJIVSMT-UHFFFAOYSA-N 495.026 4.130 0 40 JIAB COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1cc(Br)c(O)c(OC)c1 9720787 YAFWQSOAEOIIBL-UHFFFAOYSA-N 476.327 4.014 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(F)cc2)cc1 9850058 HFFDIPPZMQWUCF-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O 9870583 GKDRUFXFTPDOJW-QGZVFWFLSA-N 479.968 4.325 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 10022579 TYSXIGLBZBGJNM-UHFFFAOYSA-N 493.054 4.018 0 40 JIAB O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nc2c(Br)cccc2s1 10219008 ULVZOSRBWPKSMD-UHFFFAOYSA-N 457.346 4.391 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2)cc1C 10301560 SFAMXQQTNSCSPQ-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 10314517 MIIXZZXGEFCXCJ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCOCCCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccncc1 11251230 LPMLNLWXUDCDFN-SFHVURJKSA-N 451.596 4.227 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)CCc3ncc(-c4c(F)cccc4F)o3)sc2c1 11326724 NRFDAVPDRMVBCX-UHFFFAOYSA-N 463.487 4.204 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCC3=CCCCC3)c12 11696208 SJXVSFFNCHRKLC-SFHVURJKSA-N 484.647 4.448 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCCC[C@@H]3CC)n(C[C@H]3CCCO3)c(=O)c12 11772356 HRLDVFWYIHSPNL-DLBZAZTESA-N 463.669 4.391 0 40 JIAB Cc1ccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@H]2CCCO2)cc1 12415108 XHYJUHKDXZPADM-HXUWFJFHSA-N 451.592 4.314 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1 12468156 VVRFPZGMAOIQBS-HOTGVXAUSA-N 482.894 4.177 0 40 JIAB O=C(Nc1ccc(Cl)cc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@H]1CCCO1 12710819 GLEIYSWHCBMTKB-GOSISDBHSA-N 455.898 4.123 0 40 JIAB O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccccc1N1CCOCC1 12878587 PGXQSIARVIIUPP-UHFFFAOYSA-N 451.577 4.025 0 40 JIAB CC(C)NC(=O)CN1CCCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 12918690 NDVDRGLXZUDFRF-UHFFFAOYSA-N 464.997 4.228 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13024551 WANQGXYQDWHWJH-VWLOTQADSA-N 477.609 4.257 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13028746 VLHUBUUMQGKZOK-HXUWFJFHSA-N 473.554 4.260 0 40 JIAB O=C1CN(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)c2ccccc2N1 13074510 KZPCFVLGTXFHPT-OUKQBFOZSA-N 484.537 4.143 0 40 JIAB O=C([C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)c1ccccc1)N1CCOCC1 13114223 TWWQZLLSYCZYHF-HNNXBMFYSA-N 456.877 4.094 0 40 JIAB C[C@H](SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccccc1Br 13572376 SJTSRHLKVBXNHK-ZNMIVQPWSA-N 492.464 4.075 0 40 JIAB O=C(O)CCC(=O)Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 13577359 IYNRYSPBOBQZIM-INIZCTEOSA-N 467.330 4.221 0 40 JIAB COc1ccc(NC(=O)c2cccnc2SCC(F)(F)F)cc1S(=O)(=O)N1CCCCC1 14252919 SMGPWLMXESZRMI-UHFFFAOYSA-N 489.541 4.172 0 40 JIAB COc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)NC2=S)cc1 15228228 ALILDJIMWKOUTR-ZVHZXABRSA-N 492.560 4.401 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 15973201 NQBXAZUVKPFFEI-HYGPGOAJSA-N 471.985 4.476 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccc(OCC)cc5)nn4c3=O)o2)cc1 16731543 KBNZUJJJSATLIP-JCMHNJIXSA-N 487.537 4.201 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Br)cc2)N1C[C@@H]1CCCO1 16750274 VXAVVLHLRQLQOT-BTYIYWSLSA-N 454.324 4.269 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1C 19234203 HLRWWRQAQUABMB-MHZLTWQESA-N 497.647 4.154 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20109107 OWICZBNRFFIIML-IBGZPJMESA-N 498.601 4.175 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OC)cc23)C1 20381230 CRHMGHULBWIRKJ-GOSISDBHSA-N 468.575 4.164 0 40 JIAB CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@@H]2C(=O)O 20418913 PYIXJCZMRZLAOG-TWRVUUBYSA-N 468.575 4.428 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 20452608 NYMKJTNLVZFIQO-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)c2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1 20609291 QSFSMOFLHRHRCG-QFIPXVFZSA-N 454.548 4.157 0 40 JIAB COc1cc(C(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)cc(OC)c1OC 21735110 ODHLTCWCADOMKR-RUZDIDTESA-N 489.952 4.020 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3cc(C)ccc3C)cc(=O)n21 21797337 IJPCTDQZLYGROX-UHFFFAOYSA-N 477.590 4.228 0 40 JIAB Cc1nc(Nc2ccc(F)cc2)sc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22246000 RKGVMUOOGFKTTC-UHFFFAOYSA-N 454.527 4.021 0 40 JIAB COc1cc(C(=O)Nc2c(F)cccc2F)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254480 JBYUYWHWMVKHHZ-UHFFFAOYSA-N 494.491 4.340 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 22305338 VNPOMOPOCIJUPD-XMMPIXPASA-N 450.560 4.084 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c1 22428124 SBUNFVQENKCDCR-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2ccc(Cl)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697678 UVLBMPCKGYEZPU-RUZDIDTESA-N 485.987 4.213 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1 23485798 RTGSJXCUAHLLBR-XZOQPEGZSA-N 490.069 4.153 0 40 JIAB O=C(NCCSCc1ccco1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 26110647 HYASFSMBFPEADU-HNNXBMFYSA-N 491.462 4.178 0 40 JIAB COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1OC 28231814 RXDFEGRVIFGPLB-HSZRJFAPSA-N 479.598 4.052 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCC(=O)CCC(=O)c3cccs3)n2)cc1 30674166 PZRDIZYKHVIFRB-UHFFFAOYSA-N 491.616 4.194 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 31681520 IANVAZRVHQECMI-UHFFFAOYSA-N 488.660 4.011 0 40 JIAB COc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)c(OC)c1 33068200 QOWRDNWPCDYQBT-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB Cc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(Br)cc4)c3)n2)cc1 33293117 COLPQRDMPCIKDI-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937172 WAUHLDQCJWPFGO-AOYPEHQESA-N 486.620 4.198 0 40 JIAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2ccc(Cl)c(Cl)c2)cc1OC 35325866 FRHUZYXMULECRP-UHFFFAOYSA-N 460.317 4.019 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NC1CCCCC1 35339621 VZRLAOOLHOCVQZ-UHFFFAOYSA-N 467.385 4.078 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccccc1CCc1ccccc1 40023482 CPLDVGUWWFPPNH-HXUWFJFHSA-N 455.558 4.308 0 40 JIAB CCC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974628 RFPVIXXWTZWINB-UHFFFAOYSA-N 473.982 4.195 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 57328102 MWZFRVHYHQYRLL-UHFFFAOYSA-N 499.976 4.350 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(Cc3ccccc3OC)c(=O)c21 64817268 IBFFZVOJCVDCJO-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB COc1cc2c(cc1CNC(=O)Cn1cc(C(=O)c3cccs3)c3ccccc31)OCCCO2 64987061 CJUXGLPGVLUCOP-UHFFFAOYSA-N 476.554 4.420 0 40 JIAB Cc1ccc([C@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1 67318242 WHQHAMIPOQHYAR-SFHVURJKSA-N 465.513 4.299 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(Cc4ccc(N5CCCC5=O)cc4)ccn3n2)cc1Cl 72329615 KGYMUDJBZZPOPU-UHFFFAOYSA-N 462.937 4.390 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31 100971978 NVFRQJXBFCSRFQ-BNLCHGIRSA-N 496.560 4.393 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102724336 MCLUSCOJDLOQOY-BHIFYINESA-N 450.878 4.105 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103511441 AGWUBVMQQFZIIK-CJRSTVEYSA-N 485.927 4.110 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1 107883502 MMYZVKNSGGQFCI-LBPRGKRZSA-N 485.256 4.003 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 165273475 MVGWVTOKKOBNNU-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N(C)c1ccccc1 222788024 WAGNPFVNGJZJHA-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 223197497 URNMAUVCKMCQRS-GFCCVEGCSA-N 469.441 4.140 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(C)ccc1C)S(C)(=O)=O 223632515 UDZNCVMAMSWSQW-QHCPKHFHSA-N 454.592 4.196 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2C)cc1C 223948438 GPYHSNYLKSXKLW-UHFFFAOYSA-N 452.576 4.359 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613886 LBFVTVMRGUNVDD-DHIUTWEWSA-N 456.527 4.453 0 40 JIAB Cc1cc(C)cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1 224694306 QLIZKZUNKQEWEA-GOSISDBHSA-N 461.400 4.387 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c1C 224959804 KNLUJGNEBHAIOC-UHFFFAOYSA-N 459.612 4.017 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225405033 AQXRXEDIILJIJD-ROUUACIJSA-N 491.426 4.477 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225438403 BMDYQSVLDFPDOT-WOJBJXKFSA-N 457.574 4.175 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225506407 RCDQPJVMGLLFEZ-CYBMUJFWSA-N 457.777 4.142 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 225514794 OMMVXBPRJIJFDI-HSZRJFAPSA-N 481.390 4.214 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 225779759 KBIRLOANWCDRJS-AREMUKBSSA-N 466.603 4.092 0 40 JIAB CCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)c1 245224965 JBLCGVACXNLYHO-YSZBQJHXSA-N 468.525 4.180 0 40 JIAB CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)n1 257216089 CTBGYJOKIIHTBA-AVRDEDQJSA-N 491.007 4.398 0 40 JIAB CCn1cnc2cc(NC(=O)C[C@@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)ccc21 257259354 KXYIAOYVZCOHNV-FQEVSTJZSA-N 470.577 4.182 0 40 JIAB CCOc1ccccc1-c1cc(-c2cc(CC(=O)O)ccc2OCC(N)=O)nn1CCc1ccccc1 257320514 VXEFIRQQSIWJGL-UHFFFAOYSA-N 499.567 4.350 0 40 JIAB CCN([C@@H]1CCOC2(CCN(Cc3ccccc3-c3ccccc3F)CC2)C1)S(C)(=O)=O 257341018 ZIMBDTQTBWXTII-OAQYLSRUSA-N 460.615 4.288 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)cc1 260925529 VCJKSLANMZBFMK-YFXJRYMSSA-N 463.559 4.280 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)cc1C 408557968 PELACOLRKVHKMB-MRXNPFEDSA-N 481.412 4.196 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408613294 WDRZVGPORXEIGE-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1ccc(F)cc1F 408636470 QSRWRQULIXLJEN-UHFFFAOYSA-N 492.931 4.383 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)cc1 408648249 WKFYRESPNHEJFQ-UHFFFAOYSA-N 498.171 4.421 0 40 JIAB O=Cc1cc(Br)c(OCc2ccc(C(=O)O)cc2)c(I)c1 408857196 SPPJYATVMHEDAT-UHFFFAOYSA-N 461.049 4.143 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O 408874623 CQXSIXGPGQASOP-PXNMLYILSA-N 452.410 4.095 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)c1 409122881 CDJFSOUOAHTMOW-INIZCTEOSA-N 492.630 4.469 0 40 JIAB COc1ccc([C@@H](NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)C(C)C)cc1 604419215 OCNDJHYQUMKZJQ-IZZNHLLZSA-N 469.541 4.324 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C(C)=O)c2ccccc21 687240 XOOMMFUXTUNRRN-PGAZUGQPSA-N 457.913 4.488 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)c1 913948 SRKTYVBIDYPJNT-UHFFFAOYSA-N 468.575 4.147 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1 1367220 YSKYNXPWHRURDW-UHFFFAOYSA-N 483.615 4.101 0 40 JIAB NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Br)cc2)CC1 1440958 GDIQGPRTAOZGFD-UHFFFAOYSA-N 470.289 4.422 0 40 JIAB CCOC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 2315451 SDJXLEGTYOSPQQ-QGZVFWFLSA-N 498.630 4.156 0 40 JIAB CCOC(=O)c1ccc(NC2=C(Br)[C@](C)(C(=O)OCC)N(c3ccccc3)C2=O)cc1 2342759 ZDQZYGJJMCPHNQ-HSZRJFAPSA-N 487.350 4.250 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3cccc(F)c3)c3nc4ccccc4nc23)cc1OC 2343420 DXYQJXPVQBQOSO-UHFFFAOYSA-N 485.519 4.285 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(COc3ccc(C)cc3)n[nH]2)sc(C)c1C 2650425 VDTNMUVKLAOHIK-UHFFFAOYSA-N 460.581 4.278 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc(OCC)c1OCC 3290524 FXTLMPZZKSZAKL-UHFFFAOYSA-N 477.382 4.374 0 40 JIAB Cc1c(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)c(=O)n(-c2ccccc2)n1C 3380369 CBRQADJMZLYDAD-UHFFFAOYSA-N 457.486 4.072 0 40 JIAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCC(=O)NC1CCCCC1 6600270 KJNOACGPRBSVRN-UHFFFAOYSA-N 471.554 4.497 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)c2ccco2)cc1)c1ccc(OC(=O)c2ccco2)cc1 8384428 UWYWFIIZBXIIJB-UHFFFAOYSA-N 459.410 4.384 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)cc1 8603874 GQMKDNPULWBICC-UHFFFAOYSA-N 455.539 4.373 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1 8707029 YORHLOYEEJKDBJ-ZBFHGGJFSA-N 458.477 4.123 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c12 8725889 IGAZPAKWLFVYJQ-OAHLLOKOSA-N 486.663 4.449 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1C(=O)Nc1ccc3c(c1)OCO3)CC2 8764518 AOMYTJQJTRDNLM-UHFFFAOYSA-N 475.501 4.275 0 40 JIAB biogenic Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 8832746 ROXNZBXIKPZBCZ-UHFFFAOYSA-N 490.370 4.349 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 8861304 BEVCDZIXVFKVHP-QGZVFWFLSA-N 473.558 4.279 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCCc4ccccc43)n2C[C@H]2CCCO2)cc1 8862492 QBNLASZHUNXWFQ-OAQYLSRUSA-N 464.591 4.204 0 40 JIAB CCOC(=O)CN(c1cc(OC)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 8888109 MEIKAAQHEGSDMN-UHFFFAOYSA-N 452.743 4.414 0 40 JIAB COc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)sc2c1 9199018 LJLGAGGUOMSHKE-AWEZNQCLSA-N 468.966 4.469 0 40 JIAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 9274304 VXUQSNXYRZFOJS-UHFFFAOYSA-N 478.480 4.470 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)NCC(F)(F)F 9283333 BJXAONAMZPIXOJ-UHFFFAOYSA-N 481.565 4.350 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1 9404731 NBRZZSANHJEJQO-UHFFFAOYSA-N 483.615 4.193 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 9464908 OSZICTFIEGXYMK-UHFFFAOYSA-N 470.541 4.020 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(NS(=O)(=O)c3ccc(Cl)s3)cc1)CC2 9467378 RAICGDDBSSSRCI-UHFFFAOYSA-N 493.006 4.418 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3cc(C)cc(C)c3)s2)c1 9599995 ICUPEHPUHWKLOY-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1 9629920 UTQWEJPUCFNPIK-UHFFFAOYSA-N 460.726 4.499 0 40 JIAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCCC2 9746944 PLLXOLYYDLHPPU-UHFFFAOYSA-N 482.572 4.214 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1 9973868 AQOIMNBVWHHKNL-GOTSBHOMSA-N 475.497 4.086 0 40 JIAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 10273691 KHPSQPVYWHFVMR-VWLOTQADSA-N 480.973 4.064 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccs2)C(C)C)cc1 11516087 XYHWIUPZMMYJGP-OAQYLSRUSA-N 460.577 4.491 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2nc3ccc(C)cc3s2)cc1 11612778 FZIGHSWHSNQUMI-MRXNPFEDSA-N 459.593 4.185 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1nc2ccccc2s1 11726722 WEDMQIJQTHKUBI-UHFFFAOYSA-N 477.930 4.133 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(c2ccccc2)CC1 12524953 JQWCYLKCLNYEJN-UHFFFAOYSA-N 453.564 4.254 0 40 JIAB Cc1ccn2c(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)c(-c3ccccc3)nc2c1 12604410 ZTYADWIGCDFCOM-UHFFFAOYSA-N 480.565 4.488 0 40 JIAB CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12760952 BUYDAFXNHHBYBA-UHFFFAOYSA-N 458.530 4.177 0 40 JIAB O=C(CN(C(=O)c1csnn1)c1cc(C(F)(F)F)ccc1Cl)NCc1ccccc1 12871177 RZSYBACEUQROKQ-UHFFFAOYSA-N 454.861 4.174 0 40 JIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(I)c1 12996471 WJBRKGMKSVPIRP-UHFFFAOYSA-N 466.363 4.343 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)CC)c2ccncc2)cc1 13023882 PBFNIQWQODUIQI-SANMLTNESA-N 484.604 4.468 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCC[C@H]3C)cc1)n2CC 13043634 NINVSXFYGZQWDR-BGQJIPHFSA-N 487.647 4.426 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 13150000 SUTNFTPIJGNNAP-UHFFFAOYSA-N 482.540 4.411 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1Cl 13572854 PSMOQQDJDDEZEF-XHSDSOJGSA-N 462.040 4.275 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCCN1CCCCC1 13647739 JFPDUOXDAFRYKL-UHFFFAOYSA-N 484.449 4.181 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 13681334 SZAINGGUDSZOHF-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1cc(C(C)(C)C)nn1[C@H]1CCS(=O)(=O)C1 14170154 CLDRXTVUDMUMAI-KRWDZBQOSA-N 468.019 4.300 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CN(Cc1nnc(-c3ccc(Cl)cc3)o1)C(C)C)C2=O 14245684 SIHYEWVERITFJE-UHFFFAOYSA-N 459.978 4.449 0 40 JIAB Cc1ccc(Nc2nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c(=S)s2)cc1Cl 14264275 RKPQPTYHGGMQRF-OAHLLOKOSA-N 461.078 4.482 0 40 JIAB O=C(Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1)c1ccc(Br)cc1 15865405 KDFCXIYNBFISEN-UHFFFAOYSA-N 450.292 4.288 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c(Cl)c1 16285090 FLLJNVDSHYRSLJ-UHFFFAOYSA-N 474.707 4.078 0 40 JIAB O=c1/c(=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 16734339 OHJKGQDGASRKDQ-YBCYLVPRSA-N 463.902 4.125 0 40 JIAB Cc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902827 OPCKSMXREBPHDQ-UGKGYDQZSA-N 459.521 4.444 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1 17026586 HYNRGICNHIHLNQ-UHFFFAOYSA-N 462.618 4.307 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 18130824 FHWYVIJGQZWILE-IFCLKOLQSA-N 490.581 4.367 0 40 JIAB COc1ccc(NC(=O)N(CCc2ccccc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 18180198 JKJRDGALJQVMHC-DEOSSOPVSA-N 473.529 4.113 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234208 NUTAHEQEUCTOID-VWLOTQADSA-N 454.578 4.394 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(Cl)c1 19931432 REFLNERXPGGWSL-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)ccc1Cl 19934314 ZEEJYEDDXIEOGX-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OC 20020136 GIYVZXKBYYLWIQ-IBGZPJMESA-N 498.601 4.378 0 40 JIAB Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20105217 AVDIIODXRHTDMZ-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB O=S(=O)(c1ccccc1)N1CCN(c2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)CC1 20219301 NNOGRRAPWJMZBG-UHFFFAOYSA-N 490.429 4.178 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20482791 GJTSTQCYMPDWQC-UHFFFAOYSA-N 470.566 4.433 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccc1 22429207 VVASLJZVDDFCEH-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB COc1cccc([C@@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)c1 22609899 XRBJHPZGKGFOBT-IBGZPJMESA-N 455.971 4.070 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 22791245 CWUVPXAXJHCFSF-RMKNXTFCSA-N 472.564 4.348 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N[C@H](c2ccc3c(c2)CCC3)c2cccs2)cc1 24709396 PECRLDHKYBEWQB-XMMPIXPASA-N 452.601 4.432 0 40 JIAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)nc3ccccc23)CC1 24715816 VPGIIPGYVNMFAO-HSZRJFAPSA-N 451.954 4.259 0 40 JIAB NC(=O)COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1 27664565 PBOLCUZNKSXOHB-RUZDIDTESA-N 488.931 4.045 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)[C@@H]2CCCN(c3ncccn3)C2)c2c[nH]c3ccccc23)cc1 32064235 PNXVWYXROOZKPO-ZJSXRUAMSA-N 468.605 4.189 0 40 JIAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc3cnn(C(C)C)c3nc2C)CC1 32850866 AZSADTNWXRAUCG-JOCHJYFZSA-N 484.000 4.036 0 40 JIAB O=C(CNc1ccc(NC(=O)c2ccc(F)cc2)cc1C(F)(F)F)NC(=O)NC1CCCC1 32932760 DMPYBNXNYJWPMW-UHFFFAOYSA-N 466.435 4.277 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)Nc3ccc4c(c3)OCO4)c2)o1 33265009 AWQGGRCVLUPNMR-UHFFFAOYSA-N 490.541 4.163 0 40 JIAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl 33397179 YOSLGZMCVSEZAH-UHFFFAOYSA-N 450.988 4.267 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(N4CCOCC4)cc3)cc2c1 35316457 PHARONIRILCDAW-UHFFFAOYSA-N 457.530 4.109 0 40 JIAB COc1cc(CN(C)C(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OC(F)F 35903420 DVZMFVHJSOZGRH-CYBMUJFWSA-N 497.589 4.492 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 36367360 MKZOHXSEIUIXOP-HZIXHKGISA-N 482.687 4.044 0 40 JIAB biogenic CCOc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1 38489154 PGXUPZLPDCNQPT-UHFFFAOYSA-N 464.547 4.385 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2cccc(C)c2)c1 38652935 VLKRQBGQASDUQH-UHFFFAOYSA-N 458.561 4.311 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)c2ccccc2O1 41158050 HSIJACFXFGIPOL-MRXNPFEDSA-N 472.950 4.334 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2)cc1 44900386 QVEOXDUKZLAKSE-HSZRJFAPSA-N 460.958 4.459 0 40 JIAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 45970233 UNFYDWUZXKAMFH-UHFFFAOYSA-N 471.892 4.154 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)ccn3n2)cc1 46005059 RFNWFSXTFGUTJL-UHFFFAOYSA-N 451.324 4.181 0 40 JIAB CC(=O)Nc1cc(-c2ccc(C)cc2)nn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 46079201 XMWNTPHOVGVAKY-UHFFFAOYSA-N 478.858 4.488 0 40 JIAB Cc1cc(Cn2cc3c4c(cccc42)[C@H](CC(C)C)N[C@H](C(=O)NCc2ccccn2)C3)no1 49171923 JURZJRWLXHCINQ-ZEQRLZLVSA-N 457.578 4.299 0 40 JIAB biogenic,in-vitro COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(Cl)c3)n2)cc1OC 57487218 SOMNZISNESIVHP-UHFFFAOYSA-N 452.898 4.192 0 40 JIAB COc1cccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c1 67319526 JHPKIJISIGNPRN-QGZVFWFLSA-N 462.575 4.309 0 40 JIAB COc1ccc(CN2CCC3(CC2)COc2ccccc2S(=O)(=O)N(CC(C)C)C3)cc1 96037157 TYVUBELDESDVKG-UHFFFAOYSA-N 458.624 4.017 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(NC(C)=O)cc3)[C@H]2C1=O 96297837 VFKHRZXLQGMXTJ-SDHSZQHLSA-N 471.513 4.095 0 40 JIAB CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12 100860076 UFDHGFTWQFLHRQ-RMZSPBQQSA-N 490.968 4.188 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 101421122 VFXKGEHDZFDRIU-ZFNNOLHJSA-N 469.566 4.167 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@H]3C(=O)c3ccccc3)o2)cc1 103215261 YFXBGKAKTNERBM-ZRCGQRJVSA-N 472.419 4.253 0 40 JIAB O=C1N[C@H](c2cc3ccccc3nc2Cl)[C@@H](C(=O)c2cccs2)[C@@](O)(C(F)(F)F)N1 104084414 IVOOQTBOQHTKOD-PMUMKWKESA-N 455.845 4.054 0 40 JIAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c1C 138848587 HROGBMUXXIAWMY-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 222945639 YMNZDXTXQLVPTL-GOSISDBHSA-N 456.608 4.240 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C(C)C 223285721 ONHXSWPBUBGSEG-INIZCTEOSA-N 453.004 4.424 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 223447248 YHVHMKQPLODIPL-GOSISDBHSA-N 483.790 4.043 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 223492877 NIHAFPUJUVYTAY-LJQANCHMSA-N 462.612 4.232 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(Cl)cc1)S(C)(=O)=O 223545445 HMMVTYBEBMOJJQ-NRFANRHFSA-N 460.983 4.233 0 40 JIAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)C)cc3)no2)cc1Br 223584655 YQVFHRCXCKZWQH-UHFFFAOYSA-N 466.357 4.110 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 224059956 JKHLWHPKTLGUGT-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224308410 HMCGIPRNDVINEM-NRFANRHFSA-N 453.004 4.032 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 224574532 BLYRQMIIPNBSIV-MHZLTWQESA-N 490.600 4.249 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 224699985 QXYWXEUEVZOSHK-SFHVURJKSA-N 454.542 4.006 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777531 ITCNGYATNNFDQS-LJQANCHMSA-N 452.576 4.315 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cccc(N(C)S(=O)(=O)c4ccccc4)c3)s2)cc1 225238475 HOZHKKXQBKKABD-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 225321899 JSKILTGLUCLHAR-GOSISDBHSA-N 474.608 4.014 0 40 JIAB CN(c1ccc2sc(C(=O)N3CCc4cc(Br)ccc43)cc2c1)S(C)(=O)=O 225850837 MGEOJHNSICHURP-UHFFFAOYSA-N 465.394 4.263 0 40 JIAB Cc1[nH]c2ccc(C(=O)N3CC[C@H](Oc4ccc(F)cc4)[C@@H](CC(=O)N4CCOCC4)C3)cc2c1C 257302815 SEOLTMWKYPLUHL-LVXARBLLSA-N 493.579 4.082 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCC3CCN(C)CC3)CCOCC2)cc1 257343682 ZTZWPJRJSJFSTD-UHFFFAOYSA-N 454.586 4.299 0 40 JIAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 260842876 YGICFVWOPYMMCS-LJQANCHMSA-N 480.586 4.093 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccccc1 408543863 FPFRFHBWJOGCDR-UHFFFAOYSA-N 458.580 4.071 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408584433 PSDRCFLHDBVMQF-GBXCKJPGSA-N 450.604 4.378 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408584823 VNZUVLPPAGIPGE-CQSZACIVSA-N 460.914 4.016 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408594749 OYRCNRBSXDPIPQ-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 408614038 XLLLXUZTNRSUHR-UHFFFAOYSA-N 493.629 4.442 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 408619213 NDUOERQKDFBNKU-UHFFFAOYSA-N 479.602 4.433 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)c2)CC1=O 408641469 LSUIZVOYLPMVGH-PTUXOGIPSA-N 472.541 4.053 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408643109 FOFHSPZFCUAMSJ-HDICACEKSA-N 487.339 4.193 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Cl)cc1 408643651 GJDREHCSWPJCQK-PBFVBANWSA-N 469.324 4.041 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1Cl 408662773 PJTVWVZRENXEQQ-UHFFFAOYSA-N 462.889 4.240 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc2ccccc12 408671946 YLZMHMDHGJDPJQ-AMIJONBRSA-N 468.509 4.171 0 40 JIAB CCN(c1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1)S(=O)(=O)c1ccc(SC)cc1 408701791 FUHSOHQRQHCBGM-UHFFFAOYSA-N 481.599 4.223 0 40 JIAB COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 408816401 JOTSMWYBPBRRJG-SXGWCWSVSA-N 478.320 4.401 0 40 JIAB C[C@H](Sc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)C(=O)Nc1nccs1 408980562 FPCHSIKRFVNCMM-NDQFFAJQSA-N 482.612 4.184 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c1 409257011 RAXKFGWAKILBOG-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NCc1ccccc1 409363537 WLPXRCQXYHOSRK-UHFFFAOYSA-N 478.405 4.195 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cc2cc(Br)ccc2o1 409366419 RHAIHUVGSHCZHF-UHFFFAOYSA-N 487.335 4.420 0 40 JIAB CC(C)c1noc(CCC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)n1 643581920 FPVGNRUWVRXJHG-UHFFFAOYSA-N 467.541 4.293 0 40 JIAB CN1CCCCCCCCO[C@@H]2CN(C(=O)C[C@@H]3CCCCO3)C[C@H]2Oc2ccccc2C1=O 643582343 TZBVDYLZMUEXBQ-FTBPSBKWSA-N 472.626 4.047 0 40 JIAB Cc1ccc(CN(CCC2=CCCCC2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 934094 WYTCTIMGDXOJPX-UHFFFAOYSA-N 451.596 4.361 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1 1339165 VUGASKXCYJUEQQ-AREMUKBSSA-N 483.528 4.012 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3nc(C)cc3C(F)(F)F)cc2)cc1 1424653 QMCPRXMTIVZZQK-UHFFFAOYSA-N 453.442 4.177 0 40 JIAB CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2100351 CDXWRRZCXWBXLB-ODMCQALKSA-N 466.379 4.414 0 40 JIAB biogenic Cc1cccc(Oc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)c1 2652477 ODWPDAJRBVNQDW-UHFFFAOYSA-N 480.586 4.380 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 3331660 HZMSDVWXZCDTAM-RTBURBONSA-N 486.634 4.274 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3348079 LTLJAGDEPYTJIY-GFCCVEGCSA-N 470.879 4.215 0 40 JIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(C(N)=O)cnn2-c2ccccc2C(F)(F)F)cc1 3358875 HHVWITPAZNNLRL-UHFFFAOYSA-N 489.523 4.414 0 40 JIAB Cc1sc2nc3c(S[C@H](C)C(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C 3426092 HNXZUWDXGGHOKL-GFCCVEGCSA-N 454.529 4.028 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCc4ccccc43)nc2s1 3447203 PQKFFVSTWNLLLI-UHFFFAOYSA-N 451.573 4.343 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656030 XADAKPNQCWNMGE-HSZRJFAPSA-N 469.449 4.054 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6321158 MSWLAJBCJDCXON-GKVSMKOHSA-N 472.593 4.010 0 40 JIAB Cc1cccc(-c2nnn3c2nc(NCCc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc23)c1 8603980 HOQQMOSTPUDYSE-UHFFFAOYSA-N 492.992 4.208 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 8994848 ONVBPNSXBAGFBQ-XMMPIXPASA-N 468.573 4.367 0 40 JIAB COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9244663 ZSXQMYJUWUMFTA-UHFFFAOYSA-N 463.490 4.108 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(-c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)cc1 9293299 ZFAMKAULTRHKAG-UHFFFAOYSA-N 466.545 4.161 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nnc2-c2c[nH]c3ccccc23)cc1 9382516 CURFTSXOSVAVMW-UHFFFAOYSA-N 460.519 4.451 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)[C@@H](C)Nc3ncnc4sc(C)c(C)c34)c2C)no1 9466755 AIDUOKQHJTWYBS-CQSZACIVSA-N 467.551 4.239 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H]2CCSc3ccc(F)cc32)C1=O 9502426 HUJFYTJRAHPXJZ-NBGIEHNGSA-N 463.534 4.099 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(C(C)C)nc4ccccc34)CC2)cc1 9544997 FYKNOGQATJPOKD-UHFFFAOYSA-N 451.592 4.203 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9667470 MLBNUGMPUJWQNI-IBGZPJMESA-N 475.520 4.116 0 40 JIAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 9740753 DPDMJLRITONJOA-GOSISDBHSA-N 460.360 4.080 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1C 9974536 CSWIGAYSKRZMKX-HNNXBMFYSA-N 456.486 4.062 0 40 JIAB CCN(C(=O)[C@@H](C)Sc1ncc(-c2ccccc2)n1-c1ccccc1OC)[C@@H]1CCS(=O)(=O)C1 10087466 PNRPWTGOEIIQTA-UYAOXDASSA-N 499.658 4.064 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)c4ccccc34)CC2)c2ccccc12 12292362 QMBAPTRJUJOHGE-UHFFFAOYSA-N 494.638 4.305 0 40 JIAB Cc1ccc(C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1S(=O)(=O)N1CCOCC1 12600273 SPBHAVUVIBWGGQ-UHFFFAOYSA-N 460.555 4.167 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)CC2)cc1 12740973 VCWKQEBKDCKZHX-AREMUKBSSA-N 470.569 4.158 0 40 JIAB COCCn1c(SCC(=O)N(C2=CCCCC2)C2CC2)nc2ccc(Br)cc2c1=O 12776560 BTRMWHDMHYXCRC-UHFFFAOYSA-N 492.439 4.346 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCCO2)CC(=O)Nc1c(Cl)cccc1Cl 12789660 FSEQYZWAPVUEQN-UHFFFAOYSA-N 452.338 4.054 0 40 JIAB CN(C)[C@H](CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 12790120 ZWPNCBPDCYPIHS-KAYWLYCHSA-N 484.600 4.425 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 12804293 LNROJKIMMYMKLM-FQEVSTJZSA-N 492.601 4.394 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)cc2)cc1 12908603 JQKZHBRNCOIWRQ-QHCPKHFHSA-N 463.509 4.480 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc4nc(SC)nn4c3C)n2)cc1F 12979974 HXLSUDJTQSLCCR-UHFFFAOYSA-N 472.571 4.306 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccco3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C 13023094 CCOLSCUANOEKOH-CJAUYULYSA-N 466.545 4.313 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)cc2)n1 13042071 DKIAVCPJDMGJRE-UHFFFAOYSA-N 488.635 4.237 0 40 JIAB O=C(Nc1ccnn1C1CCCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 13068943 XECVQFNOBIZMHL-UHFFFAOYSA-N 450.564 4.392 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583875 LANRLDMSUUBQKW-UHFFFAOYSA-N 470.934 4.463 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(N3N=C(C)C[C@@]3(O)C(F)(F)Cl)n2)cc1OC 13643063 MVJTZRLDTJVFMO-MRXNPFEDSA-N 466.794 4.286 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 13669851 MMBRFDMWEAUFTQ-HNNXBMFYSA-N 467.429 4.390 0 40 JIAB O=C(NCCSc1ccccc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679324 DILLDIGMRIJXPJ-MRXNPFEDSA-N 487.474 4.444 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)n2)c1 14138682 OEGNUANXJNLICK-UHFFFAOYSA-N 498.542 4.337 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nn(CN2CCc3sccc3[C@H]2c2ccccc2)c1=S 14234168 YBQIRAVQMPZTRL-JOCHJYFZSA-N 455.653 4.155 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14242852 ANYNOGBKVWLESK-DEOSSOPVSA-N 467.591 4.154 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(Br)cc1 14273838 SIZQIZXVWACTCQ-UHFFFAOYSA-N 476.425 4.154 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1 16014692 JHYFHLRMUSNYRK-UHFFFAOYSA-N 488.997 4.225 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 16684653 XYBAAWZOCQQCTG-UHFFFAOYSA-N 482.539 4.290 0 40 JIAB CCOC(=O)c1ccc(CNC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1 16711985 SNEFJKKCPURBIE-UHFFFAOYSA-N 472.541 4.489 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4cccc(OC)c4)c3c2=O)cc1 16842419 XYWIVYADSBXZFN-UHFFFAOYSA-N 482.540 4.364 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccco1)Cc1cccs1 18093527 BARXYOSUTCZWJW-UHFFFAOYSA-N 450.607 4.032 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1nnc(-c2ccccc2OC)o1 19929431 LOVNOOWBCAEKKB-UHFFFAOYSA-N 467.551 4.257 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCCC1=CCCCC1 20009380 MEIFMQPNGRLOLO-OAQYLSRUSA-N 477.026 4.245 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 20019934 WCZNNNLYGQBDPF-QGZVFWFLSA-N 456.589 4.466 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)CC1 20021343 SZVROAKVEOPRBV-QGZVFWFLSA-N 450.988 4.017 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)NCCc1ccccc1 20025132 BJLOKZMCOKZYBC-KRWDZBQOSA-N 472.994 4.361 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 20061026 LWGQSBAQZQWJEW-CQSZACIVSA-N 491.462 4.206 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 21548958 WZOOLCKVMLNAGP-HXUWFJFHSA-N 473.602 4.352 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccc(C)cc2)cc1OC 22278381 BJVVLLGOWUXYKH-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22280387 AYCHOXLZWRQPQE-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB COC(=O)c1cn(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c2ccccc12 22321878 LBLNKQYYHAZXPU-UHFFFAOYSA-N 459.424 4.434 0 40 JIAB Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 22528201 QDZJYLQRAQIEAI-SFHVURJKSA-N 493.467 4.485 0 40 JIAB CC(=O)N(c1nc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1)c1ccc(C)cc1C 22781042 DOQNWIFNFRAREE-UHFFFAOYSA-N 478.618 4.491 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1 23125905 SFDKRRCMENPVQA-RBUKOAKNSA-N 495.337 4.116 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccnn3C3CCCC3)nnc12 23636664 BDMFPFOJFIXOAA-UHFFFAOYSA-N 479.610 4.277 0 40 JIAB O=C(NCCSCc1ccco1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 26110149 RBRWELPJTSSSJV-MRXNPFEDSA-N 491.462 4.178 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1)S(C)(=O)=O 30856483 IALLNXTWKKLBCA-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CCOC(=O)c1cnn(-c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)c1C(F)(F)F 32626869 XMROLWDIGCOMSW-UHFFFAOYSA-N 457.405 4.008 0 40 JIAB Cc1cccc(C)c1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32640121 IGFPOWVCGCFUFY-MSOLQXFVSA-N 498.457 4.324 0 40 JIAB COC(=O)c1occc1COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 32848724 CTZLULDFIASTAY-URXFXBBRSA-N 493.512 4.311 0 40 JIAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cc(Cl)ccc4C)c3N)c(C)o2)c1OC 33291591 ZDZQPSMGRSGWEQ-UHFFFAOYSA-N 482.928 4.103 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(Cl)cc2)CC1 35211632 NKNIOZKTAIRLKJ-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(C)c2C)nc1O 35377974 YAJMNYNXCSOWEN-OAHLLOKOSA-N 451.552 4.329 0 40 JIAB CCc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1 38487412 ABZIOQSCTDZNGW-UHFFFAOYSA-N 469.632 4.382 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4cccc(Cl)c4)c3)cc(=O)n2o1 41089575 XUIAWPSORPADSO-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(Oc2ccccc2)cc1 46005198 YWSPDKIKXDQAED-UHFFFAOYSA-N 480.480 4.323 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)c3)nn12 57316373 OXEMWPFNCIKEGZ-UHFFFAOYSA-N 472.983 4.204 0 40 JIAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21 67217937 ZTGKHYFAIBIAHQ-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(O)c2)cc1 96114056 DRRVYJQATQILMF-URXFXBBRSA-N 459.454 4.047 0 40 JIAB biogenic COc1ccc(CCN(C(=O)c2ccccc2)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 100858342 LGIKLEFYJJSWGP-QHCPKHFHSA-N 462.933 4.366 0 40 JIAB CCOc1ccccc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(OC)c3OC)[C@H]2C1=O 102722293 VANPQKMLYDGWDM-GIFXNVAJSA-N 474.513 4.154 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C/Nc3ccccc3O)c3ccccc3C2=O)c1 103004755 IQRYQQKMLLMHHR-OQKWZONESA-N 491.569 4.063 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 138811827 SKQAWDCCZUEHEI-UHFFFAOYSA-N 470.831 4.462 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 216415086 LPHDZNJEJQHTEX-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 223560490 KFIIGXNYNRQWOG-IAPPQJPRSA-N 472.585 4.303 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc2c3c(cccc13)CC2)c1cccc(Br)c1 223641550 XENJANBHRZOLRY-UHFFFAOYSA-N 459.365 4.106 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)C)S(=O)(=O)c2ccccc2)cc1 223750925 YFHOISXOIWQZJS-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223801787 MJTRTGJLYMXEED-HNNXBMFYSA-N 473.422 4.467 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223956211 RTFVCIWXNICFJO-LJQANCHMSA-N 473.422 4.350 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1 224027213 YODADLNTLXCXNH-UHFFFAOYSA-N 465.015 4.231 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3cccc(CN4CCCC4)c3)cc2)cc1 224607532 CNIMHCFEJCKYGM-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224749985 SWGZYJHNAFMVDI-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1OC 225325588 KEZHDOHQDFICIO-QHCPKHFHSA-N 468.594 4.339 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225446730 SNBISKIAXGJNJU-FCHUYYIVSA-N 469.636 4.321 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225462804 RIKOSNMLANBXCX-MRXNPFEDSA-N 461.400 4.289 0 40 JIAB O=C1O[C@H](C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)Cc2ccccc21 225497012 SZWAKKRTOSBQNB-IBGZPJMESA-N 455.392 4.417 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225524051 FDTFSFVMXKUKMD-RPBOFIJWSA-N 468.586 4.269 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1 226088294 XYXQBLVJOQISHH-QGZVFWFLSA-N 465.413 4.414 0 40 JIAB Cc1c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C)[C@@H]3Cc2ccccc2)sc2ncn(C)c(=O)c12 257205934 BBCSIPJKUGVAFW-KTZVHGMNSA-N 476.646 4.002 0 40 JIAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCOCC1 257206876 BFGRNHKPKYRJHC-VWLOTQADSA-N 474.960 4.029 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H]2c2cncc(-c3nc(C)c[nH]3)n2)cn1 257233921 GRJNNXDYDDXOQD-HSZRJFAPSA-N 454.534 4.147 0 40 JIAB COC(C)(C)C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257239581 HPZFJDORPDQISG-UHFFFAOYSA-N 451.007 4.155 0 40 JIAB COc1ccc([C@@H]2CN(C(=O)c3cccc(OCc4cccc(F)c4)c3)CCN2C(C)=O)cc1 257259636 KZGWHONOYFXPLY-SANMLTNESA-N 462.521 4.459 0 40 JIAB CCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1 257294197 QTAKXDXIBYCQNZ-RUZDIDTESA-N 464.050 4.072 0 40 JIAB CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccc(C)cc1 257309496 UBEFQWGDIBAWOQ-UHFFFAOYSA-N 492.645 4.315 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3ncccc3C)C2)ccc1Cl 257321452 WBSSASIXQMWENC-HHHXNRCGSA-N 485.072 4.177 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408556165 IBEIIDCPRDFWBP-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(SC)c2)CC1 408587527 DOPMRFWVUVIEIE-UHFFFAOYSA-N 455.001 4.110 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1 408643256 QWGQEKCROACLAB-GOSISDBHSA-N 454.482 4.063 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1C 408652677 GOVONKXETBVCRD-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408659495 SOZGCYAZIBIHQA-OAHLLOKOSA-N 493.343 4.093 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@H]2C1 408667345 SRJXGWFMHDDOMQ-XMCHAPAWSA-N 454.910 4.061 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2cc(C)ccc2C(C)C)n1C 409154839 OPYCSEZSOBHVQE-UHFFFAOYSA-N 495.649 4.235 0 40 JIAB Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(C)c1 409228553 BLAGQHCGKDDDFR-UHFFFAOYSA-N 465.413 4.414 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 409388515 DGFLZNBIQOHLQM-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1 613897045 DCOZZEZLQJBYKH-LPHOPBHVSA-N 486.494 4.212 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)n(C)n1 643559481 KKFIFFWHMDNWLP-HHHXNRCGSA-N 466.626 4.224 0 40 JIAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccc(Br)cc2)cc1 953706 FPSPNNCKALEKTN-QHCPKHFHSA-N 499.430 4.190 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)c2c(C(=O)Nc3cccc(C)c3C)sc3nc(C)cc(=O)n23)c(OC)c1 959731 OAJXBNOOQNDNRD-UHFFFAOYSA-N 492.557 4.203 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3c(cnn3-c3ccc(C)cc3)c2=O)c2ccc(F)cc2)cc1 1330713 XKGQFFGLMRPGAN-UHFFFAOYSA-N 497.530 4.272 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccccc2)cc1Cl 2212429 QDRSYTPXGFPVTB-UHFFFAOYSA-N 452.927 4.117 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n1N 2392575 ZDDWUJSNCKWCDK-UHFFFAOYSA-N 457.865 4.071 0 40 JIAB Cc1ccc(O)c(C(=O)c2cc(C(=O)NCc3ccccc3)c(=O)n(Cc3ccccc3)c2)c1 3251468 WTQFFJHWJIJXSE-UHFFFAOYSA-N 452.510 4.072 0 40 JIAB aggregator O=C(CCCN1C(=O)c2ccccc2C1=O)OCC(=O)N1c2ccccc2Sc2ccccc21 3301788 WFVQFMLCVXSFEL-UHFFFAOYSA-N 472.522 4.436 0 40 JIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1-c1ccccc1 3406095 UUZVFICWPPYMDB-MRXNPFEDSA-N 462.531 4.361 0 40 JIAB Cc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c1 6442515 GIFKADKNCDJVNU-UHFFFAOYSA-N 458.543 4.359 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 8599927 IYLDRFVOEBTLJH-HSZRJFAPSA-N 461.493 4.243 0 40 JIAB Cc1ccc(-c2nnc(NC3CCCCC3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 8829116 NKZYFXVHBPRNDO-UHFFFAOYSA-N 479.650 4.286 0 40 JIAB CCc1ccc2nc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 9151894 UQVCXUQDJSFDON-UHFFFAOYSA-N 459.637 4.007 0 40 JIAB O=C(CSc1nc2cc(Br)cnc2[nH]1)Nc1c(F)cc(F)cc1Br 9210893 RZGPHSWIFBPUHG-UHFFFAOYSA-N 478.116 4.492 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(F)cc2Cl)c1 9245181 LDBFSSFYCRQJDH-UHFFFAOYSA-N 453.967 4.362 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)C[C@H]2CCCO2)cc1 9461326 GAEBHDGGMTZJMB-OAQYLSRUSA-N 470.616 4.395 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cnn(-c2ccccc2)c1 9467435 GZSBCVAUYOBQBK-UHFFFAOYSA-N 490.541 4.087 0 40 JIAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9547110 DYAZVUOISSHDIQ-MFGYPMPUSA-N 496.629 4.224 0 40 JIAB COc1ccc(-c2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)ccc2OC)cc1 9869715 DRGOFPSVBQEPTK-QHCPKHFHSA-N 484.549 4.302 0 40 JIAB Cc1ccc(NC(SCCOc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9974137 JSFBNZRBSKLIFG-UHFFFAOYSA-N 473.982 4.443 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2Cl)c1 9974260 WLZZOVPACKNTST-VXKWHMMOSA-N 495.915 4.431 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1Cl 10369649 SLIKDCOGQYEAKX-UHFFFAOYSA-N 485.071 4.253 0 40 JIAB O=C(NCCOc1ccc(F)cc1)c1nn(Cc2ccccc2Cl)c(=O)c2ccccc12 12375601 MVOFHULIITXKRK-UHFFFAOYSA-N 451.885 4.046 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccco2)c(C)c1 12478091 UWNLAVSGVHCKRZ-HSZRJFAPSA-N 490.564 4.141 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12541893 KPOSBDAGTIDBBE-AWEZNQCLSA-N 456.545 4.037 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N(CC)CC)cc2)Cc2ccco2)cc1 12564708 WNMMXFBVCDJUBZ-UHFFFAOYSA-N 485.606 4.354 0 40 JIAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)CC1 12567883 YZYWVFHFGDBAFF-GOSISDBHSA-N 465.598 4.417 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12784578 NDSREFWMIJZIRU-AWEZNQCLSA-N 472.554 4.314 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13032297 NRXDMJDMQFUQCT-RUZDIDTESA-N 489.551 4.355 0 40 JIAB CCC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499519 HNYDRVKUEQGIGY-AREMUKBSSA-N 488.636 4.100 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c(C)c1 13506702 SRIVESMHIMWZRT-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 13899301 VCNDXCRBSUKEGT-UHFFFAOYSA-N 458.580 4.134 0 40 JIAB O=C(NCCSCc1ccsc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14070481 FIOAQLBBKONSQS-OAQYLSRUSA-N 450.585 4.005 0 40 JIAB CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccco3)CC2)[C@H]1c1ccc(F)cc1 14608000 AQUJXVBKFPUASQ-RUZDIDTESA-N 459.525 4.277 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2cc(Br)ccc2OC)cc1OCC 16083745 JNWQVVXUCABEJJ-ZDUSSCGKSA-N 458.374 4.295 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 16249966 AFSTYHKZJOHELZ-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)c1 16846022 UHHYZEGFEGDWHA-UHFFFAOYSA-N 465.600 4.388 0 40 JIAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 18085343 QPQIOLDMZCIALO-HVWQDESWSA-N 486.531 4.357 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1 20022059 SAWBGSJDYDGZDX-GOSISDBHSA-N 462.637 4.148 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(CN2CCN(c3ccccc3OC)CC2)cc1 20241877 FEGZCJZSNGRRRV-UHFFFAOYSA-N 459.546 4.056 0 40 JIAB Cc1cccc(N2CCN(c3nccnc3SCC(=O)Nc3cc(F)ccc3F)CC2)c1C 21657072 KISJHENBSSSRPV-UHFFFAOYSA-N 469.561 4.429 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)[C@@H](C)c3ccc(-n4cncn4)cc3)c12 22137456 MVYBEGWFCDXJAZ-SFHVURJKSA-N 451.534 4.358 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2cccc(F)c2)cc1 22232132 WVBCPDISYPQBDP-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N(CC)CC)cc1 22249001 JMWXEJFVQGEIFA-UHFFFAOYSA-N 497.013 4.345 0 40 JIAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256694 RCTHAXBLCMWALC-CQSZACIVSA-N 465.959 4.397 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2)cc1C 22268235 QLGQQGOPVHPTBG-QHCPKHFHSA-N 452.576 4.230 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)c3nc(-c4ccncc4)no3)n2C[C@H]2CCCO2)cc1 23076116 MGKGHBXMZULDMM-DNVCBOLYSA-N 464.551 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1OC 23116200 XOJVKAIVEZQLPJ-UHFFFAOYSA-N 494.613 4.334 0 40 JIAB NC1=Nc2nc3ccccc3n2[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1 25436810 FGYQUCMLMHNYDR-XMMPIXPASA-N 473.496 4.092 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1cccc(NC(C)=O)c1C 25671280 PKRKHMOFWDPKJA-UHFFFAOYSA-N 457.486 4.011 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26119710 AILZDQNDZDWFPW-UHFFFAOYSA-N 476.620 4.402 0 40 JIAB O=C(COc1ccccc1Cl)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 27746053 NBSFVDMRTHYXEL-OAHLLOKOSA-N 462.782 4.242 0 40 JIAB Cc1nn(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)c(C)c1Br 27970249 WLJNZGJERAOIFC-UHFFFAOYSA-N 471.374 4.412 0 40 JIAB COC(=O)c1ccc(CS(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 32824110 LGVUAACAZYHDBA-UHFFFAOYSA-N 475.570 4.288 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCc1nnc(-c2ccccc2Br)o1 32910783 KQQSBUHXKBIBQV-LLVKDONJSA-N 464.703 4.014 0 40 JIAB COc1ccncc1NC(=O)C1=C(C)Nc2nc(-c3cccc(Cl)c3)nn2[C@H]1c1ccncc1 32912763 BFLNOSYGHQKUJJ-NRFANRHFSA-N 473.924 4.325 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325702 VUHDGGFIAMCREP-FQEVSTJZSA-N 457.983 4.110 0 40 JIAB O=C(OCC(=O)N1CCCC1)c1cc(-c2ccccc2)nc2nc(N3CCCCC3)sc12 35684338 WQTFSQLDXJCWFY-UHFFFAOYSA-N 450.564 4.128 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)c1 38653436 HDIOQRSASAVHMY-UHFFFAOYSA-N 492.557 4.143 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc(-n4cccn4)c(F)c3)cc2)c1 40151694 AZHJCNIMIQELFG-UHFFFAOYSA-N 460.465 4.290 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399316 QFEVDYVANOJEQL-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB CC[C@@H](Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC 46047487 ARSNOPKFHRFKNR-OAQYLSRUSA-N 493.589 4.024 0 40 JIAB Cc1ccc(C)c(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)ncn3n2)c1 49004342 CMFKMXBNEWPJTK-UHFFFAOYSA-N 456.506 4.060 0 40 JIAB COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 57415038 PKKQBXZUQNMBDD-HSZRJFAPSA-N 453.970 4.076 0 40 JIAB COc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 64986134 AXXKFRDIGUBLEK-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB Cc1cc2nc(SCC(=O)NCCCc3ccccc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237462 NBXJECUXWZKNSJ-UHFFFAOYSA-N 450.539 4.002 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H]1C[C@@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(SC)cc1 100403726 BFWROWQUPGWSJX-DBXWQHBBSA-N 474.648 4.307 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 108111383 PJTRSEQKZWAFEV-CQSZACIVSA-N 473.986 4.007 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(Cl)c2Cl)cc1 138546161 WWDMSNYMQMVOET-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 216415393 POVXNCAGBHIFCA-UHFFFAOYSA-N 486.565 4.005 0 40 JIAB O=C(Nc1ccc2sncc2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 222552436 ZAWAEJKGVYPOIJ-GOSISDBHSA-N 451.573 4.489 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 222660391 SDYRQMVNMCOKRA-HSZRJFAPSA-N 462.612 4.154 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 222868023 PVZDWWRZBFAWOA-XMMPIXPASA-N 450.966 4.277 0 40 JIAB CCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223195568 ZMGWRHKNLSRQLS-HSZRJFAPSA-N 462.521 4.221 0 40 JIAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223495598 WUBQTTMTVWICIB-HSZRJFAPSA-N 457.574 4.176 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223509262 GQSKYEYAHJCWDP-DHIUTWEWSA-N 455.543 4.138 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223707229 DKGKMNFWJLQIHO-HXUWFJFHSA-N 467.031 4.377 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCC2)cc1OC 223784852 OGUIUEIGRGRROC-HXUWFJFHSA-N 452.595 4.421 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 223961068 MFQIXEFBGGSOBO-DNQXCXABSA-N 454.559 4.403 0 40 JIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224053129 JGQVCMGBOAHARU-QGZVFWFLSA-N 463.441 4.278 0 40 JIAB COc1ccccc1N(CCCC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 224120741 TVOSBEWNVXBJLK-UHFFFAOYSA-N 475.792 4.296 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 224808237 GZWYRBMPHPDLCQ-UHFFFAOYSA-N 477.630 4.184 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224870139 DIPJHUHFVCBTQB-FQEVSTJZSA-N 478.448 4.180 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224880499 DSXPQFBNQFKZTG-UHFFFAOYSA-N 476.904 4.419 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1 224992258 YJHAMAKEWFAMEK-SIBVEZHUSA-N 494.613 4.400 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2CCOC)cc1C 225154067 SITRZAUTOGAMNW-ZEQRLZLVSA-N 463.607 4.364 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 225260510 NVUGQYSZSIBLCW-INIZCTEOSA-N 465.363 4.301 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C(C)(C)C 225469204 ODNZAFPPXHACCN-INIZCTEOSA-N 461.400 4.289 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC[C@@H](C)C3)n2)cc1 225931455 PAZQMGSUNHWJJU-MRXNPFEDSA-N 481.651 4.149 0 40 JIAB CC(C)(Nc1ccccc1F)C(=O)N1CCC(c2cncc(Nc3ccc(F)cn3)n2)CC1 257204926 AWWXEBTXSOCIGB-UHFFFAOYSA-N 452.509 4.490 0 40 JIAB COc1ccc(Oc2cc(C)nc(C3CCN(C(=O)c4cccc(-n5cnnc5)c4)CC3)n2)cc1 257234134 GSHIMGNJCZVQQD-UHFFFAOYSA-N 470.533 4.186 0 40 JIAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 257309543 UBIJEEFYDAIKLB-XMMPIXPASA-N 463.925 4.214 0 40 JIAB CN(C(=O)c1c(F)cccc1F)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257326094 WVTTZHGTVLYDED-RWCNVOSBSA-N 459.533 4.034 0 40 JIAB Cn1ccnc1-c1cncc(C[C@@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257335657 YLGDRDACKPPXRN-FQEVSTJZSA-N 470.552 4.097 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260771001 WGOLAMNQASBSSJ-BFUOFWGJSA-N 489.421 4.433 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 408549833 ZXKPRMWKFKFSMP-UDWIEESQSA-N 495.329 4.247 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408643718 RICTVGJWOWKJOJ-MAODMQOUSA-N 478.932 4.063 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408673103 WLGYGJIYVPWVLS-CZAAIQMYSA-N 478.932 4.063 0 40 JIAB Cc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 408680431 YXQUPQVJRRVCMH-UHFFFAOYSA-N 481.552 4.171 0 40 JIAB Cc1nnc(NC(=O)CCCC(=O)O[C@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)s1 408688047 PUALSZAAVPMXHA-MRXNPFEDSA-N 467.547 4.349 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(C)c3)CC2)cc1 408695241 PCHINAKQFFFFHZ-UHFFFAOYSA-N 478.705 4.167 0 40 JIAB CN(Cc1nnc(-c2ccccc2)o1)C(=O)COc1ccc(Br)cc1Br 408713834 AEZFMWGXOPESPL-UHFFFAOYSA-N 481.144 4.299 0 40 JIAB COc1cccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccc(Cl)cc4)c(OC)c3)C(=O)O2)c1 408954586 RUEMHHCCPINPTN-NDENLUEZSA-N 499.928 4.469 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2CC)cc1 409172550 KOVNHXJHDKLHER-LJQANCHMSA-N 495.649 4.292 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 409241608 KILBHEPVHGFJLV-CQSZACIVSA-N 461.798 4.364 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 409408151 IXKLOQSWBTXJEJ-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB O=C(CSCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1)N1CCC[C@H]1c1nc2ccccc2[nH]1 535262041 MXIPDSYBDQFBIT-SZPZYZBQSA-N 488.617 4.200 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CN(C(=O)Cc2c(F)cccc2Cl)CCO1)N1CCCCC1 585284093 GZXQVXLADXZNND-AREMUKBSSA-N 488.987 4.101 0 40 JIAB CC(C)c1nc2ccc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cc2[nH]1 604418818 FOYCMWNQHNYVNC-VWLOTQADSA-N 465.513 4.440 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)N(C)C3)CC2)n(C)n1 643563761 SDDKLSCXQCCJON-JOCHJYFZSA-N 494.680 4.493 0 40 JIAB CC(C)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 657077 XVKDWYFPXYTPER-UHFFFAOYSA-N 480.586 4.411 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)cc1 886949 BEFZODBDLAKMEH-UHFFFAOYSA-N 453.568 4.126 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1)OCCO3 891106 QGMJAYZPKOCKRJ-UHFFFAOYSA-N 476.533 4.233 0 40 JIAB Cc1ccc(C)c(NC(=O)CSCc2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)c1 1221413 KIXJWYFQRWCQIW-UHFFFAOYSA-N 468.970 4.117 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 1836418 FWLBJRBDOQEWCF-PNZYDNNZSA-N 485.609 4.403 0 40 JIAB COc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)ccc1OC(C)=O 2249034 AAQUPCITWPKODD-IVZQSRNASA-N 480.542 4.013 0 40 JIAB Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1CCc1ccc(F)cc1 2645208 VTLPRSZAHKBKAO-UHFFFAOYSA-N 451.527 4.143 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1OC 2691488 AQKBGYVGSLMZHI-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB aggregator CC(C)OC(=O)C1=C(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)S[C@@H]2CCCC[C@H]12 2784762 KYOQOLOUVFYCNZ-DOTOQJQBSA-N 494.411 4.486 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1c[nH]c2ccccc12 3224242 IECLBPPNXTVRMB-UHFFFAOYSA-N 482.587 4.368 0 40 JIAB COc1cc(NC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)cc2OC)cc(OC)c1 3292170 FDGIPMJTURQNQW-UHFFFAOYSA-N 466.877 4.419 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(C)cc(C)cc2C)cc1 3322623 DYBJJWQFZKFXKP-UHFFFAOYSA-N 481.570 4.485 0 40 JIAB C[C@H](OC(=O)c1cc(-c2ccccc2)nc2c(Br)cc(Br)cc12)C(N)=O 3369973 ZRILASCEMHTYOD-JTQLQIEISA-N 478.140 4.457 0 40 JIAB CCOc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC[C@H]2CCCO2)c2ccc(F)cc2)cc1 6600969 BZJGOCPKFFLBQG-UXHICEINSA-N 468.447 4.156 0 40 JIAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 8635906 OETYELXXCFTZLN-ZWSUVBHBSA-N 488.636 4.161 0 40 JIAB biogenic,in-vitro CCCCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3 8759173 DDECIFGRWYDQEP-UHFFFAOYSA-N 490.676 4.418 0 40 JIAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3C[C@@]21O 9034071 RANIWTSWBUYXQL-NPXULSIJSA-N 455.639 4.219 0 40 JIAB biogenic CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2)C1=O 9261035 CEXYPTVZRISKQZ-UOEVCUDDSA-N 468.531 4.000 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCS(=O)(=O)c1ccccc1)CC2 9460070 LWZQOBXFYDEOBC-DEOSSOPVSA-N 471.600 4.103 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CCC(=O)c1ccc(F)cc1 9540581 JUJXIAXMWHVIDF-UHFFFAOYSA-N 486.521 4.245 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NCc1ccc(Oc3ccc(F)cc3)cc1)C2=O 9587019 RSAGZYOCFVLTHB-WGDIFIGCSA-N 467.541 4.371 0 40 JIAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9672625 IKMAXFSBLHJNER-SRLUVNLFSA-N 451.523 4.183 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2-n2cccc2)cc1 9707914 YOMNFZDPWQPYBM-UHFFFAOYSA-N 466.954 4.401 0 40 JIAB Cc1cccc(-n2c(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9779993 DYRCTJYAMRWWLI-AUSIDOKSSA-N 477.634 4.087 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccccc4F)n3CC(C)C)nc2c1 9884273 LZMWWSVOYCGWLJ-UHFFFAOYSA-N 467.526 4.056 0 40 JIAB CC[C@H](C)c1ccc(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 9885036 LKNDSIIGJYQPJZ-HNNXBMFYSA-N 489.498 4.299 0 40 JIAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2cccc(Cl)c2Cl)C(=O)N(C)C1=O 9974173 FERGLAWMINTUMG-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1 10239576 GUDLTMRGOZWRQM-DEOSSOPVSA-N 498.608 4.461 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 10314952 NMISZTVBLJABOW-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)ccc1Cl 10503899 DOTSUGUSQBAXHE-QGZVFWFLSA-N 475.014 4.267 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSc1ccccc1 11118693 QYHVNKPBXUAYFR-UHFFFAOYSA-N 452.601 4.333 0 40 JIAB CCSCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 11865455 BJESXFVKYMLCTH-LJQANCHMSA-N 459.564 4.418 0 40 JIAB biogenic O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccc(CN2CCOCC2)cc1 12681868 WQKWJABIIVTDNF-UHFFFAOYSA-N 488.617 4.324 0 40 JIAB O=C(NCC(=O)N1CCc2sccc2[C@@H]1c1cccs1)c1ccc(Br)o1 12795720 DUQIXHMKDSDWFB-QGZVFWFLSA-N 451.367 4.069 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)Nc2cc(C(C)(C)C)ccc2OC)n1Cc1ccccc1 12848988 XVSUCAXEEUSTSL-UHFFFAOYSA-N 496.633 4.469 0 40 JIAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccs2)cc1 12870455 QNIXUOOJFLIHNC-HSZRJFAPSA-N 454.617 4.363 0 40 JIAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 12926921 DPYFOQFDHVTSDP-MRXNPFEDSA-N 454.514 4.026 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13031393 KHDKLPSCNGJUIK-DEOSSOPVSA-N 463.513 4.100 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2C)c(C)n1C[C@@H]1COc2ccccc2O1 13150561 MOQVYXPINMSNAX-QGZVFWFLSA-N 464.547 4.308 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1 13506881 FMPIYAZBTDYKEL-RUZDIDTESA-N 459.546 4.151 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686289 QFIXMKWTWDNNRA-YWZLYKJASA-N 466.003 4.052 0 40 JIAB COC(=O)c1ccc(Oc2c(C)oc3c4c(ccc3c2=O)OCN(C[C@H]2CCCO2)C4)cc1 13691967 YVYNIGCCBDYCJC-GOSISDBHSA-N 451.475 4.011 0 40 JIAB biogenic O=S(=O)(c1cccc(-c2cs/c(=N/c3ccccc3)n2-c2ccccc2)c1)N1CCOCC1 13748130 PHJCBHKXTIKGQZ-OCEACIFDSA-N 477.611 4.459 0 40 JIAB COc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)cc1 14188088 NRSKJZFTRHBKKN-UHFFFAOYSA-N 492.956 4.122 0 40 JIAB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)cc5)CC4)c23)cc1 15161254 QPXHWBOUQMGMFZ-UHFFFAOYSA-N 480.615 4.186 0 40 JIAB Cc1ccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)cc1 15390670 ZKRBRXDRTDRNHR-UHFFFAOYSA-N 470.529 4.116 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1C(c2ccc(OC)cc2OC)=NO[C@@]12C(=O)Nc1ccccc12 16020566 WFGVITFPQRBDID-WNCULLNHSA-N 472.497 4.184 0 40 JIAB CCn1c(CN2CCC[C@@H](C(F)(F)F)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 16591383 BSFMLGRHEWZPKD-MRXNPFEDSA-N 458.550 4.005 0 40 JIAB COc1ccc(-c2nnc(S)n2CC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 17960297 LUKKACBOTNBOHR-UHFFFAOYSA-N 465.604 4.258 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]2C1 18037682 DXSZBUJOEPTEGZ-SSKFGXFMSA-N 478.932 4.144 0 40 JIAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c(OC)cc1Cl 19868115 KRXASEYNOZJCBK-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1Cl 20005990 JDDXWIJDIZNVKW-OAQYLSRUSA-N 493.412 4.208 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccccc4C(=O)NCc4ccccc4)CC3=O)c2c1 20407613 VDQMDIXYSKPMSU-QHCPKHFHSA-N 494.595 4.436 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 20455088 CCJMFZKORGRZKO-LJQANCHMSA-N 469.582 4.438 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)Sc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 20895181 IUDOEMDPNNVZHA-CQSZACIVSA-N 498.659 4.165 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1 21156977 FPBDINSVLBGAKA-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2s1 21633229 VTZJTTVAEUGMCF-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NC2CCCCCC2)c1OC 22595957 LZJICVKSJNGUOK-UHFFFAOYSA-N 450.532 4.096 0 40 JIAB CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc4ccccc4c3)cs2)CC1 22797969 TXEITLTZDCLSIR-UHFFFAOYSA-N 481.625 4.469 0 40 JIAB CCN1CCN([C@@H](c2ccc(Br)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22798502 JRNULMHVYIWJLL-KRWDZBQOSA-N 488.411 4.246 0 40 JIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1cccc(OCc2c(C)noc2C)c1)CC3 23134185 TYSHGGFRZVMQTO-UHFFFAOYSA-N 459.502 4.337 0 40 JIAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 23143148 CAPPKJIOWCRWKY-UHFFFAOYSA-N 488.824 4.050 0 40 JIAB O=C(CN1C(=O)COc2ccccc21)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 23359899 MIYLMVOJDGASBY-HSZRJFAPSA-N 480.446 4.213 0 40 JIAB C[C@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1 24868922 FSKPBEQWKPGKFM-OAHLLOKOSA-N 498.996 4.340 0 40 JIAB C[C@H](Oc1ccccc1F)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27745299 YCOGKDYXQNMTFL-LPHOPBHVSA-N 475.513 4.208 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1C 30867121 JYYDFDBWSAGEOZ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc2c(c1)OCO2 32127424 RPZGMGQQVLYBSU-UHFFFAOYSA-N 453.907 4.448 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)cc1 33068032 SNFXMKUNOVIJBF-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 33749161 FLCZYYZZWGTDLA-NSHDSACASA-N 482.368 4.483 0 40 JIAB CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C[C@@H]1COc2ccccc2O1 34871990 XLOISDWGXWGCBB-AEFFLSMTSA-N 453.589 4.259 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)Nc4ccccc4C(F)(F)F)s3)cc(=O)n2o1 35429596 TWDPOFACCRUHHT-UHFFFAOYSA-N 482.469 4.403 0 40 JIAB COc1ccc(-c2cc(COC(=O)[C@H](NS(=O)(=O)c3cccc(Cl)c3)C(C)C)on2)cc1 40039402 VITORZBOONFPIQ-OAQYLSRUSA-N 478.954 4.050 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1OC 40283822 ZMGLYQOENVNXKP-LOSJGSFVSA-N 473.529 4.211 0 40 JIAB Cc1ccc(-c2nnc3sc(NC(=O)COc4cccc(C(F)(F)F)c4)nn23)cc1F 41076583 AMLOUYWKAIDYFG-UHFFFAOYSA-N 451.405 4.337 0 40 JIAB CN(c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1)S(=O)(=O)c1ccccc1 44873966 HDINYRJYURVIHB-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB CCOc1c(Br)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1OC 57364810 MRKSNFXDKZBSFL-JXMROGBWSA-N 459.384 4.328 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2oc(=S)n(CN3CCN(c4cccc(C)c4C)CC3)c2c1 62356471 VUEMCNSXIHJYIC-UHFFFAOYSA-N 488.679 4.391 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)N(C)Cc1ccc(OC(F)F)cc1 69437242 DDQFPAFSQPQSIP-SFHVURJKSA-N 452.885 4.213 0 40 JIAB CC(C)(C)OC(=O)NCCOc1cccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1 72271984 ARWSHNNGXCOUKR-UHFFFAOYSA-N 483.546 4.110 0 40 JIAB Cn1c(CNC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2cccc(Cl)c2)nc2ccccc21 84314041 QKODVOAEZHKRNT-BUVFEPMLSA-N 450.970 4.316 0 40 JIAB COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114424 UQYLTSRPBBJRMY-INIZCTEOSA-N 460.438 4.295 0 40 JIAB biogenic O=C(O)c1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 102755854 QPELFQUWYHBPOB-PCCBWWKXSA-N 493.313 4.198 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 113966119 HBGIVDPDRMGNEH-UHFFFAOYSA-N 452.576 4.208 0 40 JIAB CC[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 139117295 JIJAAKVWXCRDBB-QWHCGFSZSA-N 497.905 4.276 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C 208171390 JYAIZFYTNTTZLE-RBUKOAKNSA-N 472.541 4.123 0 40 JIAB COC(=O)c1cn(C(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc12 222631948 PXPNSHAMUCCSGD-LBPRGKRZSA-N 469.346 4.230 0 40 JIAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223463191 SJEOHFSOVUNVHG-HXUWFJFHSA-N 463.441 4.278 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223526324 HYWRHWCQQCIIAX-AREMUKBSSA-N 496.991 4.260 0 40 JIAB C[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223531904 XDAXVFWDQFYNLL-OAHLLOKOSA-N 481.401 4.496 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223560690 JIRCFHBFMXPIGR-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223697030 CGGVRXUFNUUDPH-RTWAWAEBSA-N 474.508 4.427 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1NC(=O)C(C)C 223834775 SXOCBDAKUNVGCW-UHFFFAOYSA-N 450.626 4.484 0 40 JIAB CCc1ccccc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224661601 HXPLYQHMKKIBME-UHFFFAOYSA-N 460.640 4.288 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 224693669 CFRBHOXIGINLMO-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCCC2)c1 224695838 FZSPYMUZTJKHSC-FQEVSTJZSA-N 468.594 4.257 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224815508 JBBAXGIEFHQBGV-UHFFFAOYSA-N 481.574 4.117 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl 224843885 UVVBGLRTAYKAQE-IBGZPJMESA-N 478.058 4.105 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2O1 224846470 XIWWVRZQGQIPBK-KRWDZBQOSA-N 472.592 4.151 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(CS(=O)(=O)N4CCCCC4)cc3)s2)cc1 224851096 BONVENHATYBYAY-UHFFFAOYSA-N 456.593 4.082 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(Cc2ccncc2)cc1 225173446 APIIBEQKADDGNG-UHFFFAOYSA-N 479.602 4.037 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 225256239 CATATZKPZBIEDF-QGZVFWFLSA-N 461.400 4.334 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)c1ccc(C)c(C)c1 225383664 DBEHVONXBYJUSD-HXUWFJFHSA-N 458.624 4.297 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225618020 ZFCGIEKWTHOQEC-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB NNc1nc2c(Br)cc(NC(=O)COc3ccc(Br)cc3)cc2s1 226313483 CALXVJKAEODYEV-UHFFFAOYSA-N 472.162 4.124 0 40 JIAB O=C(C[C@H]1CN(S(=O)(=O)c2ccccc2F)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257231804 GIGXWSSYFNYCAU-AVRDEDQJSA-N 495.016 4.340 0 40 JIAB CC(=O)N1CCN(C(=O)c2cccnc2Oc2ccc(C)nc2)[C@@H](c2ccc(OC(C)C)cc2)C1 257258177 KSSDCCHUGJLKPT-RUZDIDTESA-N 474.561 4.410 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCC[C@H]3C)n2)cc1 260720742 UACAFZAHRTVCBI-MRXNPFEDSA-N 481.651 4.292 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 260812981 NREPXXXTOZRKNK-DNVCBOLYSA-N 469.003 4.088 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1 408534035 SBWQAGZFTWLRFM-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc(OC)c1OC 408563222 JRILPSGSQQKGHF-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1S(=O)(=O)Nc1ccccc1 408608534 NXEVPBAOJJAPOZ-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@H]2C1 408655525 DHMNAAAJQMPGBH-OLMNPRSZSA-N 454.910 4.061 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408657473 UHPJDYGFBRREHY-FHTPNYMGSA-N 480.948 4.174 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)c1 408662301 XRRKRPOTGLJICV-LJQANCHMSA-N 491.927 4.359 0 40 JIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408694694 LOWZJHMKLNXQRT-HXUWFJFHSA-N 458.511 4.431 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(C)cc1 409184436 XZYNEVKGMOTFCH-UHFFFAOYSA-N 463.873 4.497 0 40 JIAB CCc1nccn1CCOc1cccc(CN2CCC(O)(COc3ccccc3F)CC2)c1 585271719 BSQVUJUAAWPUSO-UHFFFAOYSA-N 453.558 4.070 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3cccc(F)c3)Cc3ccccc31)N2C(=O)COC 643579695 HSXORQWHQNEZCU-RPBOFIJWSA-N 481.612 4.371 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OC 663424 HYRZDLJPORDCHZ-OVCLIPMQSA-N 498.704 4.449 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccccc2)cc1 868482 BEZJWWAVZXDPDX-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 895178 RJZYZWUXWHHLHJ-UHFFFAOYSA-N 478.549 4.479 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914459 YYDBRIKHSDSMEB-UHFFFAOYSA-N 468.575 4.050 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 917869 NDTQJRWYWGGPAR-UHFFFAOYSA-N 458.536 4.128 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 2059936 ZRZRBVJMNRGQIT-FBHQFGEZSA-N 481.017 4.359 0 40 JIAB Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)cc1 2104485 VEINISVGCJHJON-NEKDWFFYSA-N 479.536 4.090 0 40 JIAB biogenic Cc1ccc(-c2nn3c(-c4ccncc4)nnc3c3ccccc23)cc1S(=O)(=O)N1CCCC1 2351197 ZZSUNAISRGJHHW-UHFFFAOYSA-N 470.558 4.099 0 40 JIAB O=C(N[C@]1(C(F)(F)F)N=C(O)N(C2CCCCCC2)C1=O)c1cccc(C(F)(F)F)c1 2423614 ZSZHUKUCVYLTFP-KRWDZBQOSA-N 451.367 4.173 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2ccc(N3CCOCC3)cc2c1=O 2976391 RRJVVUYMYPNQTL-UHFFFAOYSA-N 480.634 4.326 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(SCC(=O)Nc3ccc(OC)cc3)s2)cc1 3234981 PDBFQZUTDLPGES-UHFFFAOYSA-N 476.605 4.017 0 40 JIAB C[C@H]1CCc2c(sc3ncnc(Oc4ccc(S(=O)(=O)N5CCOCC5)cc4Cl)c23)C1 3331823 HCAKQUFASZYPJS-ZDUSSCGKSA-N 480.011 4.283 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OC(F)F 3340557 MICTVBGXOSFWTN-UHFFFAOYSA-N 455.490 4.068 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 3486792 QRFNNZVLXOFXEV-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(OC)c2)nc1C 3643433 WMWLJGPUUCPAIA-LJQANCHMSA-N 476.510 4.493 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 6140328 UMIOVTAXDWCIGT-OAHLLOKOSA-N 474.485 4.258 0 40 JIAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 8432852 GCBVSFUWLHVUAY-RMLTVZGISA-N 478.372 4.309 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1cccc(N2CCCC2=O)c1 8774301 MCVSQPLTWOZCSV-UHFFFAOYSA-N 480.568 4.337 0 40 JIAB CCn1c(SCC(=O)N2CCc3cc(Br)ccc32)nnc1-c1ccccc1O 9227221 HBUKAFSWGZRJET-UHFFFAOYSA-N 459.369 4.115 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9237846 XSQUCDOJIIUWPN-QZTJIDSGSA-N 463.485 4.402 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c(C)n1-c1nccs1 9255262 MAKGHMZKTNOVGY-UHFFFAOYSA-N 476.558 4.027 0 40 JIAB CCOc1cc(-c2nnc(NC(=O)c3cc(OC)cc(OC)c3)o2)cc(OCC)c1OCC 9274758 KUUBYRKBXWEELU-UHFFFAOYSA-N 457.483 4.202 0 40 JIAB CS(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 9355984 ODDBWGKHDPPXNG-UHFFFAOYSA-N 495.582 4.264 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccccc3)C2)c1 9382454 KPRDHRDDLWCNBH-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1 9464410 HNNRXBZUUCPJTQ-UHFFFAOYSA-N 489.594 4.157 0 40 JIAB COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)c(OC)cc1Cl 9465504 BOCHPPDMSZQPBY-AWEZNQCLSA-N 452.960 4.173 0 40 JIAB COc1ccc(C(=O)Nc2ccc3ccccc3n2)cc1S(=O)(=O)N(C)Cc1ccccc1 9469730 DTEQWUQTZHFMDX-UHFFFAOYSA-N 461.543 4.316 0 40 JIAB COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)N2CCCCC2)cc1 9516073 BYBDNOBFPFZFOZ-UDKPXMKSSA-N 475.633 4.290 0 40 JIAB Cc1ccc(Cl)cc1N1CCCn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519187 OIYVVBAWZPUPRM-UHFFFAOYSA-N 463.969 4.033 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F 9587519 QSPNDJFGDQFPDL-UHFFFAOYSA-N 477.355 4.418 0 40 JIAB COC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)c2c1C 9662458 OCOVHWMMJVNAIM-CQSZACIVSA-N 486.619 4.051 0 40 JIAB CCOc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2ccccc2)cc1 9663675 FFDIECNEAHWKBV-UHFFFAOYSA-N 456.531 4.188 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)C1(C(=O)NC2CCCC2)CCCCC1)c1ccccc1 9720382 HYWNLBRYPMTAHD-UHFFFAOYSA-N 467.635 4.268 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)ccc3OC)c3ccccc3c2=O)cc1 9855591 YIIJAZCHUZGJLU-UHFFFAOYSA-N 470.525 4.451 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Cl)ccc2Cl)c1 9906178 VEZPWIGFZWQPIO-UHFFFAOYSA-N 464.349 4.091 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(C)cc1 10327120 XHGUDUAUIKBLHP-SFHVURJKSA-N 450.560 4.074 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(C)c3)cc2)c1 10367098 PNOJXKNEGWHEGY-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(CCCC)C2)cc1 10462303 MLQUOHOJQLNYHJ-HXUWFJFHSA-N 478.593 4.056 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nccn1-c1cccc(Cl)c1C 12604407 ZKNWPCKPGHXJEC-UHFFFAOYSA-N 479.027 4.124 0 40 JIAB NC(=O)c1c(NC(=O)CN2CCC(c3nc4ccccc4s3)CC2)sc2c1CCCC2 12676420 NVJNZWOMNFPLCA-UHFFFAOYSA-N 454.621 4.154 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1)c1ccco1 12751589 NCRFEZWTDFGRDG-UHFFFAOYSA-N 460.486 4.038 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c12 12770958 LESNUCPMHJHNOA-UHFFFAOYSA-N 462.531 4.235 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccccc2I)N2CCCCC2)cc1 12780162 WDSIKGLSMFCFCN-HXUWFJFHSA-N 464.347 4.257 0 40 JIAB CCCn1c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccc(C)c1 12785636 FUVQKWZEDOWQST-KRWDZBQOSA-N 487.651 4.033 0 40 JIAB O=C(c1cc(-c2ccco2)nn1-c1ccccc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 12794970 ZXFFBDBQBONCDW-UHFFFAOYSA-N 486.557 4.202 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 12847982 UWDHJSNUBHQZBW-YLJYHZDGSA-N 474.439 4.211 0 40 JIAB COc1ccccc1[C@@H]1CN2C(=O)CN(Cc3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12876900 BACYEXQMORHDNZ-ZTOMLWHTSA-N 465.553 4.408 0 40 JIAB biogenic CC(C)[C@H](NCC(=O)Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2 12895744 XPOAQHUHPKZUKD-VWLOTQADSA-N 451.567 4.056 0 40 JIAB CCOc1ccc(NC(=O)CSc2cc(F)ccc2F)cc1S(=O)(=O)N(CC)CC 13002640 LQDQOQFFPUKUMY-UHFFFAOYSA-N 458.552 4.125 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1F 13042261 GLVZVOZDBFKWIW-QZTJIDSGSA-N 456.514 4.098 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)Nc2ccnn2C(C)C)c1 13060034 PQSSDUWYDAOERN-QGZVFWFLSA-N 496.589 4.387 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN1CCC(C(=O)OCC)CC1 13118150 BMSHTSISQBKJOT-UHFFFAOYSA-N 472.607 4.422 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2C)cc1 13146477 YMQDNQGMFDLFKL-FMAYLGMYSA-N 461.518 4.169 0 40 JIAB O=C(Cn1nnc(-c2ccccc2Br)n1)N(Cc1ccccc1)Cc1ccccc1 13149001 IQPGGSOFTZKOSW-UHFFFAOYSA-N 462.351 4.332 0 40 JIAB CCn1nnc2cc(C(=O)N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)ccc21 13164130 PFQDYGYMYJNIQL-UHFFFAOYSA-N 461.516 4.277 0 40 JIAB COc1ccccc1CNc1cnn(C23C[C@H]4C[C@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 13364007 RSUPJHWAEFBYSQ-NYRSABAFSA-N 457.958 4.288 0 40 JIAB COc1ccccc1N1CCN(c2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)CC1 13611398 XZONAEDRQSHHPB-UHFFFAOYSA-N 465.604 4.007 0 40 JIAB COc1ccc(-c2nc(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)cs2)cc1OC 13727259 VBGPCQIAIHFJEB-UHFFFAOYSA-N 457.983 4.372 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1Cl 14140687 VHUMECGYDHTTSY-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 14412385 YTNCZVQJZXGIDS-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB CC1=Nc2ccccc2N=C(NC(=O)CN2CCN(c3ccco3)CC2)[C@@H]1c1ccc(F)cc1 14607999 AQUJXVBKFPUASQ-VWLOTQADSA-N 459.525 4.277 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1 14792632 QNPNFFVLRPRHEU-NFBKMPQASA-N 455.558 4.207 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(CCCN1CCOCC1)C3=O 15838113 YSZJKBSTRYXWQU-HSZRJFAPSA-N 466.965 4.331 0 40 JIAB CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)c1 15882506 RBESNZXZAMLVFP-UHFFFAOYSA-N 464.012 4.014 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 15967082 KCWUXHDLUOSUOR-MRXNPFEDSA-N 450.988 4.404 0 40 JIAB CN(CCOc1ccccc1Cl)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 16047060 CZHSQNOLCBAERN-AREMUKBSSA-N 463.965 4.298 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc21 16162884 PZYIKOWOJBCQTK-UHFFFAOYSA-N 465.575 4.391 0 40 JIAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2 16343931 VZJBUQAXQBHAAK-HXUWFJFHSA-N 459.384 4.406 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)cc1I 19931956 VHDJGWRWONXAMY-KRWDZBQOSA-N 459.349 4.366 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007189 FKRGYBHBEBCSQW-FQEVSTJZSA-N 488.993 4.194 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008707 YLLLLBAMIUWJFV-HSZRJFAPSA-N 452.576 4.094 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 20021970 QOGMSYUECSTOMG-LJQANCHMSA-N 480.586 4.011 0 40 JIAB O=S(=O)(Nc1ccc2nc(N3CCOCC3)sc2c1)c1cc(Cl)sc1Cl 20629365 BCRGQUGBOMHNBX-UHFFFAOYSA-N 450.394 4.302 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)c1 20989169 NRVXHFAXDRZKBN-HXUWFJFHSA-N 487.603 4.009 0 40 JIAB COc1ccccc1NC(=O)CSc1nccnc1N1CCN(c2cccc(C)c2C)CC1 21657040 XHFZSSWUOPQLON-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C 22195635 NFBQEKXTDCSYNI-KUHUBIRLSA-N 485.610 4.002 0 40 JIAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 22253019 GZUXONZWHZQWNL-UHFFFAOYSA-N 480.892 4.414 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2CC)cc1 22271359 PJYBXUMQRHMOOJ-XMMPIXPASA-N 452.576 4.176 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430140 ASZMJOGWSKLAOG-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB COc1ccc(-c2ccc(N3CCC[C@@H](C(=O)NCCc4c[nH]c5ccccc45)C3)nn2)cc1 22481610 AJWHXESSPMBNQO-OAQYLSRUSA-N 455.562 4.209 0 40 JIAB CC(C)[C@H](NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc2c(c1)OCCCO2 23076325 XPWDFBBCQKFJJQ-VWLOTQADSA-N 466.559 4.023 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)[C@@H](C)c3ccccc3)n2C[C@H]2CCCO2)cc1 23175355 ZQVXLFCCXJMDCH-PGRDOPGGSA-N 466.607 4.444 0 40 JIAB O=C(NCc1ccc(Cn2cccn2)cc1)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 31155680 NKMIVHOQOHKIFZ-DEOSSOPVSA-N 452.558 4.253 0 40 JIAB Cn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(Br)cc1 32604854 IUCQYKKYHOCMTL-UHFFFAOYSA-N 475.368 4.137 0 40 JIAB CCOc1cccc2cc([C@H](C)NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)oc12 32744958 WYNWBFFJGNFPLP-INIZCTEOSA-N 472.563 4.116 0 40 JIAB COc1ccc(C(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)cc1S(=O)(=O)NC(C)C 32788427 OPVPZAZCOIDNNB-XMMPIXPASA-N 493.025 4.146 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c12 32874027 DYRHJYADIBWDJR-UHFFFAOYSA-N 450.546 4.461 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)COc2ccccc2-c2ccccc2)CC1 35336526 WBZQCGCHFGJSQB-UHFFFAOYSA-N 457.574 4.132 0 40 JIAB COc1cc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc(OC)c1OC 35426811 USQPRDWHLBHINR-UHFFFAOYSA-N 481.530 4.166 0 40 JIAB COc1ccccc1N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2cccs2)CC1 36441097 INSFOWOJOSYSJF-DEOSSOPVSA-N 453.633 4.115 0 40 JIAB CCCCCn1c(=O)[nH]c2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2c1=O 38655380 JRIVXJOBSHNXCE-UHFFFAOYSA-N 455.312 4.360 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nc1O 44803205 XPKNXRNPRMTHRS-GFCCVEGCSA-N 457.943 4.284 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 46005202 OVFLOHJJFHTJQI-UHFFFAOYSA-N 490.825 4.203 0 40 JIAB CCN1CCN(C(=O)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)CC1 56964072 OYWYNXRWYCXEMN-UHFFFAOYSA-N 470.422 4.250 0 40 JIAB CCc1nc(CSc2nnc(COc3ccccc3-c3ccccc3)n2CCOC)no1 59960754 QZWABCBLIFLVRU-UHFFFAOYSA-N 451.552 4.408 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)[C@H](C(C)C)N2CCCC2=O)c2c[nH]c3ccccc23)cc1OC 60298086 HENXIDVHBGVCMK-ZBLYBZFDSA-N 477.605 4.470 0 40 JIAB CSc1cccc(NC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)c1 67226456 FLZQZKTWCHOZEJ-UHFFFAOYSA-N 473.480 4.246 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89942375 OZBNHGXPJFBWIR-ZWKOTPCHSA-N 464.031 4.187 0 40 JIAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1)c1ccc[n+]([O-])c1 95946577 LWKQTBFKNREFQC-XVDCAFGCSA-N 467.525 4.300 0 40 JIAB CC(C)C[C@H](CC(=O)N1CCN(C)CC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96221732 KCOOGHRUEULHHX-LJQANCHMSA-N 464.562 4.165 0 40 JIAB biogenic COc1cc(/C=C\C(=O)Nc2ccc(-n3cncn3)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 98004639 GIZMUMGTMMUPHF-NSIKDUERSA-N 490.541 4.004 0 40 JIAB COc1cc(N/C=C2/C(=O)N(c3ccc(OC)c(OC)c3)C(=O)c3ccccc32)cc(OC)c1 102981856 BPFWKMYVOFPGLU-PXLXIMEGSA-N 460.486 4.361 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Br)cc2)C1=O)Nc1ccc(F)cc1F 108223469 GLCLWCZEYDTRKI-VIZOYTHASA-N 453.264 4.402 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 113938438 LELPXESYLHJFAD-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 138920680 WNJSANCLZPPRFK-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB Cc1ccccc1N(CCCC(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1)S(C)(=O)=O 222563625 WMCFWTOSCHSHFW-UHFFFAOYSA-N 484.622 4.205 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)c1 222686244 BDWSVRAUJNFLSR-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223021087 CIINERPCVKXFCZ-UXHICEINSA-N 457.397 4.254 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1 223021159 DUAYMVDOZGUVLN-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB C[C@H](C(=O)NCCSCc1ccc(Cl)cc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223248622 HLLZPTAACKJAAU-GFCCVEGCSA-N 497.416 4.476 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223646593 YFAFSICHCCJNFW-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccccc2C(C)(C)C)cc1S(=O)(=O)N1CCCCC1 223693608 CXPXTNVYGJVYDS-UHFFFAOYSA-N 458.624 4.276 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccc(C)cc2)cc1 223737649 RJQBUJORWFJLMX-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NCC(C)C)cc1 224424902 RDURPMWCCNKBEB-IBGZPJMESA-N 458.624 4.127 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 224543427 WMMIROVTHYDCEA-OAQYLSRUSA-N 461.400 4.408 0 40 JIAB C[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225161024 WBNOCBUZZDJWTI-CYBMUJFWSA-N 483.040 4.277 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225431938 FKBRUZDDZUBICY-INIZCTEOSA-N 480.999 4.050 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccc(F)cc1 225588097 ILVZZGOHEZUINE-AMDXRBSFSA-N 493.608 4.203 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)Cc1ccc(OC)cc1 225614985 APJSESNHHLMYPP-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 225700650 FFTIPDUMCDPTQE-UHFFFAOYSA-N 464.619 4.028 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c2ccccc2O1 225768767 MAUXFLSEWIFRMF-FQEVSTJZSA-N 474.623 4.440 0 40 JIAB Cc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1N1CCCC1=O 225826309 KGEPKKMMLPBLDQ-UHFFFAOYSA-N 486.395 4.421 0 40 JIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)N1CCc2cc(Br)ccc21 225918894 VRGMPNZJGFTDPF-UHFFFAOYSA-N 462.141 4.116 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 225930647 ZEQDFPUTHOIKBN-OALUTQOASA-N 468.671 4.444 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3ccnc(-c4cnn(C)c4)c3)C2)n1 257205481 AZGVNQBEFISRNN-OAQYLSRUSA-N 467.577 4.025 0 40 JIAB CN1CCN(C(=O)C[C@]2(COc3ccc(Cl)cc3)CCCN(C(=O)CCC3CCCC3)C2)CC1 257309516 UBFMJTDBVVSWON-HHHXNRCGSA-N 490.088 4.462 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 408547923 AUNLFPPEDBOBIR-UDWIEESQSA-N 495.329 4.247 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)cc1Cl 408584201 MXZCIZZCISXIGI-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408615893 UFRLWMFLRLAABV-UHFFFAOYSA-N 451.548 4.222 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408640375 AWZGPAADOIXGIG-PJMHPDBPSA-N 464.949 4.308 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3)CC2=O)cc1 408652261 CBYMOWFOLLHDLN-SFHVURJKSA-N 486.952 4.222 0 40 JIAB COc1ccc(OCCCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 408705550 IIYLWAADJQTMGN-UHFFFAOYSA-N 492.572 4.483 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1 409102657 ZFKQWNJYNITLCK-UDWIEESQSA-N 468.531 4.000 0 40 JIAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(CC)C2=O)cc1Br 409105668 NULPBYGCARIFON-KPKJPENVSA-N 493.173 4.210 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 409109260 AQKDWDWNHWTPIQ-FQEVSTJZSA-N 479.602 4.357 0 40 JIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1 409393478 WZQZAPUQJSHIPS-OAHLLOKOSA-N 455.407 4.142 0 40 JIAB COc1ccc(C(=O)N2CCN(CC(C)C)CCCN(C(C)=O)c3ccccc3C2)cc1CN(C)C 643565432 FGDSQSZVJKDPNA-UHFFFAOYSA-N 494.680 4.114 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)N(CC(=O)NCc2cccs2)c2ccccc2S1(=O)=O 1889218350 FZPHZOWQDRSSHX-UHFFFAOYSA-N 475.979 4.162 0 40 JIAB CCOc1cccc2c1O[C@](C)(CCC(=O)O)[C@H]1C[C@]3(CO[C@H]21)CN(C(=O)CCC(C)C)CCO3 2037875224 MBABQRZRCFDIHQ-JGNOEWDTSA-N 489.609 4.213 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Br 675528 GEQVYEOXZHIKFI-UHFFFAOYSA-N 496.452 4.059 0 40 JIAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccccc3Cl)n2)cc1 797088 XOTFZQOZXYOVNW-UHFFFAOYSA-N 476.924 4.283 0 40 JIAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccccc1Br 886803 UQXOHNYDNSRLRG-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NCCc1ccccc1)C1CCCC1)OCCO3 891196 LLTBKPMJUQUGIU-UHFFFAOYSA-N 463.603 4.161 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 913923 GMGREILQHNHUCF-UHFFFAOYSA-N 490.581 4.057 0 40 JIAB CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 916726 SJEVKQCPNALVCH-UHFFFAOYSA-N 474.970 4.356 0 40 JIAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 999358 YJVACXJBQCEFNY-ICSRJNTNSA-N 460.504 4.474 0 40 JIAB O=c1cccc2n1C[C@H]1C[C@@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)C1 1424597 ZPYBVPBEQFEVHK-ZWKOTPCHSA-N 478.000 4.044 0 40 JIAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccco3)CC(=O)N21 2111242 MMLZCFZOEPXQOE-BKMJKUGQSA-N 455.514 4.045 0 40 JIAB biogenic COc1ccc(Cn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2398095 LBIXANLNKKWPGK-UHFFFAOYSA-N 450.545 4.118 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1F 2632210 JXDRFYPTACQYPR-UHFFFAOYSA-N 477.565 4.439 0 40 JIAB COc1cccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)c1 2720741 RYAIAYVGYLJZLO-UHFFFAOYSA-N 488.544 4.423 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2sccc2C)sc(C)c1Cc1ccc2c(c1)OCO2 3310043 HLQAAKYQCSSEER-UHFFFAOYSA-N 487.555 4.328 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 3402558 VKUXVMOVHLETDT-UHFFFAOYSA-N 465.575 4.486 0 40 JIAB COc1ccc2nc(NC(=O)COC(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)sc2c1 3666585 QLOCSAUIBGQZLC-NRFANRHFSA-N 489.553 4.348 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)ccc1C 8686873 FNJJIEFXRTVWON-UHFFFAOYSA-N 451.397 4.133 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(C(=O)N4CCCCC4)CC3)c3ccccc3n2)cc1OC 9113633 ANNXISGZYAEVQU-UHFFFAOYSA-N 488.588 4.283 0 40 JIAB Cc1ccc(N2CC(=O)N(c3ccc(C)cc3Br)CC2=O)c(Br)c1 9232211 HUXWZYWDPHRMPH-UHFFFAOYSA-N 452.146 4.208 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)c1 9288097 KLGSVRNQXWVYSV-JOCHJYFZSA-N 463.534 4.280 0 40 JIAB COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3C)C2)c(OC)cc1NC(=O)c1ccccc1 9355825 GJXLVPZROQYCTI-LJQANCHMSA-N 473.529 4.256 0 40 JIAB Nc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1 9391803 DDEPYSKYVNHZHP-UHFFFAOYSA-N 453.907 4.242 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(NC(=O)Cc3ccc(OC)c(OC)c3)s2)cc1 9599896 IBEPFLBYXKYPPS-UHFFFAOYSA-N 472.592 4.030 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)nnc1-c1ccco1 9713485 UPKVZXNFQDUYTP-KRWDZBQOSA-N 454.552 4.175 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9846499 UIQXKHSRIHIYJY-DEOSSOPVSA-N 489.528 4.079 0 40 JIAB C[C@@H](CC(=O)Nc1cccc(Br)c1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 9849670 KDJIAICUAIGIAO-INIZCTEOSA-N 462.363 4.292 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 9906194 BVYKIPJMBUSHGH-UHFFFAOYSA-N 494.375 4.100 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1C 9974537 CSWIGAYSKRZMKX-OAHLLOKOSA-N 456.486 4.062 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc(C)c1C 10165927 XYDROFOPHBZSOQ-UHFFFAOYSA-N 483.615 4.118 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)c1 11260786 WILKAUHTRPMVAF-UHFFFAOYSA-N 472.998 4.381 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N1CCc2ccccc21 11589604 CPQWLAPLGGZKIY-HNNXBMFYSA-N 474.900 4.275 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@@H]2c2cn(C)c3ccccc23)c(OC)c1 12362971 MXYLWSXPYBFIAN-AREMUKBSSA-N 455.514 4.379 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccc(OC)cc1 12600516 YCRBBLGDEJDXQA-UHFFFAOYSA-N 493.589 4.471 0 40 JIAB O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 12604678 NNYXNSAUOKKWMX-UHFFFAOYSA-N 456.467 4.307 0 40 JIAB O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12775645 SOWDLSSKUWOFLG-UHFFFAOYSA-N 469.460 4.006 0 40 JIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3cccc(I)c3)n2)cc1 12806174 IVFHBUVWCDQVNR-UHFFFAOYSA-N 491.354 4.346 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2)c1 12921899 WWCASJCWDJBCCV-SFHVURJKSA-N 464.587 4.321 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccccc1Br 13120746 SYIPPWZPDYGDGF-LLVKDONJSA-N 453.387 4.475 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1cccc(OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 13368308 ZIPFQACRXKYYSD-UHFFFAOYSA-N 482.949 4.278 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CCCCC1 13576756 OIBQJFCGNLXXBZ-DCLXLUIPSA-N 457.640 4.015 0 40 JIAB Cc1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13673034 SIMZMGSZFAFTPU-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1C 13679557 ANNQDRTUEDEDHX-OAHLLOKOSA-N 499.416 4.269 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1Cl 13817186 ZYKXAJYKFUNRFZ-DVSDUFGPSA-N 476.747 4.078 0 40 JIAB O=C(C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21)c1ccc(I)cc1 13940673 IYFDOIFAALAFER-XMMPIXPASA-N 497.332 4.341 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC)cc1 14121500 YSYQMOABZQPSST-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB CCOc1ccc(C(=O)CCC(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 14159768 UVWPNUZZSZPJSP-UHFFFAOYSA-N 465.413 4.217 0 40 JIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 14399941 GRNCFVBYEJISEU-GOSISDBHSA-N 465.575 4.216 0 40 JIAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(Br)c(Br)s1 14678685 GUHZZVFKUOWTBR-UHFFFAOYSA-N 484.095 4.265 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1 15991563 CEXCWXYJWMZGPB-UHFFFAOYSA-N 498.630 4.116 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 16188101 ZRQBHAANBXDSSI-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCc1ccccc1)NC(=O)Cc1ccccc1 16666844 OWSVXKSVCGFCRC-UHFFFAOYSA-N 471.582 4.007 0 40 JIAB CC(C)CCn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2ccccc2c1=O 19018645 YWEBWWFOZLPMGP-UHFFFAOYSA-N 468.598 4.023 0 40 JIAB Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1=O 19862593 HPWZTBWGBMGRAK-UHFFFAOYSA-N 464.569 4.072 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1 19930820 WPAFRZALZCMVIK-WZONZLPQSA-N 456.995 4.415 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc12 19940858 KXUMJWNJFYURIX-RUZDIDTESA-N 454.578 4.394 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc(F)cc1 20245335 WPEIFLYWNKQDPI-UHFFFAOYSA-N 459.568 4.228 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3nccnc3c2=O)cc1 20486919 XIHOPDAEXNRKGD-UHFFFAOYSA-N 485.491 4.293 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CN2CCCCC2)cc1 20487463 OMACUZQKZNVUQM-UHFFFAOYSA-N 450.564 4.121 0 40 JIAB COc1cccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(C)cc4)no3)c(=O)c3ccc(C)nc32)c1 21655327 NEBXZWPRGQTRQZ-UHFFFAOYSA-N 495.539 4.055 0 40 JIAB CCOCCCn1c(SCC(=O)N2CCC[C@H]2c2cccs2)nc2ccccc2c1=O 21846038 XASNBYKFZDNADT-IBGZPJMESA-N 457.621 4.340 0 40 JIAB COC(=O)c1cc(-c2csc(NC(=O)c3cccc(OCc4c(C)noc4C)c3)n2)c[nH]1 22899806 IVBAFZMWZBWXAW-UHFFFAOYSA-N 452.492 4.361 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929275 AVMLMGLJXXGGEX-DEOSSOPVSA-N 452.553 4.039 0 40 JIAB O=C([C@@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1)N1CCN(CCc2ccccc2)CC1 23142798 LAFAVXFNINKKDP-XMMPIXPASA-N 490.051 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)cc1 24437875 BZYCTPYHSLAULW-UHFFFAOYSA-N 478.979 4.105 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCC1 26114710 RAHIPPQBIRVHCM-UHFFFAOYSA-N 459.420 4.430 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@H]3C)c(=O)n2[C@@H]1/C=C/c1ccccc1 27025286 GZAGZECDZOXTDW-ZKXYLUGVSA-N 498.604 4.280 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)Oc2ccc(Cl)cc21 30945683 GGJOSLGQIKFMSM-OAHLLOKOSA-N 470.161 4.466 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3ccc(F)cc3F)[C@H]2C1 32640864 JRTWYNZPKNBELY-WBVHZDCISA-N 473.364 4.002 0 40 JIAB Cc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)c1 32641186 JYQLZVNUZPIBQK-WMZOPIPTSA-N 469.401 4.172 0 40 JIAB Cc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3N)c(C)o2)c1 33169949 HPWGEIKPIJCWJG-UHFFFAOYSA-N 456.428 4.452 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1CC 33287491 NJSOQMZUVUSADI-UHFFFAOYSA-N 450.564 4.210 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4sc(C)c(C)c4C#N)c3C)C2=O)o1 33598257 ZLYFVFOZQDULME-OCKHKDLRSA-N 478.530 4.117 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 33714917 UEJMDNUCJSTUKU-VWLOTQADSA-N 463.559 4.446 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 33749568 LTNPPOGACAITKZ-UHFFFAOYSA-N 454.951 4.416 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44884377 FIORFWDWPHMJDG-QGZVFWFLSA-N 465.015 4.158 0 40 JIAB O=C(Nc1cc(N2CCOC2=O)ccc1F)[C@@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 48356360 OOHPQGRHPFEVSH-SFHVURJKSA-N 466.296 4.332 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(N3CCCC3)nc2c1 48990375 KMSQMJZHHLSTIP-UHFFFAOYSA-N 460.484 4.194 0 40 JIAB O=C1C=C(NCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 51330572 URJODSLUEQLSRG-DEOSSOPVSA-N 484.943 4.065 0 40 JIAB CC(C)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1)c1nc2ccccc2[nH]1 59893932 QSOKHTCXHQXLMB-GBXCKJPGSA-N 462.594 4.474 0 40 JIAB CN(C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)c1cccc(Cl)c1 67219026 QSLLOYHKBPXAHS-UHFFFAOYSA-N 495.326 4.183 0 40 JIAB CC(C)N1C(=O)c2ccc(C(=O)NC[C@@H]3CC4c5ccccc5C3c3ccccc34)cc2S1(=O)=O 71950330 PPGLCESTFJDVBF-UBSBWAOCSA-N 486.593 4.267 0 40 JIAB CN1C(=O)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2Oc2ncccc21 95474695 FQHJGLCBBVUBQT-UHFFFAOYSA-N 459.380 4.380 0 40 JIAB COc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc(Br)c1OCC(C)C 96193451 KSYLVIKBVMBMIH-UHFFFAOYSA-N 465.348 4.147 0 40 JIAB COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc(Cl)c1OC 97985850 QTPGPPPJWBEDKU-ZMYBKAFPSA-N 472.950 4.223 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)ccc3O)C2=O)cc1 210816624 SSCGSZDKTYMJQE-LICLKQGHSA-N 477.336 4.228 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(C)c(Br)c(C)c1 222521753 YRISOKFICKWSPD-HNNXBMFYSA-N 467.791 4.261 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 222611583 RTFWRRSYZUKTMN-NFBKMPQASA-N 454.611 4.401 0 40 JIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1c(C)[nH]c(C)c1I 222951342 ASONNZTZNQWTOH-SJORKVTESA-N 454.381 4.404 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223073654 QHVURJOPYSMCTP-VXKWHMMOSA-N 451.548 4.357 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 223171883 DIPXRWAPUQYFFC-KRWDZBQOSA-N 486.565 4.300 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223474409 AUFOJVHDHILKCL-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399971 XPTFXPURLBOTJB-AREMUKBSSA-N 496.629 4.367 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)s2)cc1 224569377 BMMBVEIUMJNBAQ-UHFFFAOYSA-N 474.608 4.015 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 224583987 JITUKEUDKCSXFO-LJQANCHMSA-N 497.817 4.433 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cc(Cl)ccc1Cl 224818362 MGOGNBZFEFBGPX-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CCCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1 225886247 ADRPTSUGSRFHCN-UHFFFAOYSA-N 487.677 4.062 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 231442757 ZBFSQKYNNKNOPS-ISKFKSNPSA-N 480.613 4.017 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(CC(C)C)nn1C 257224741 FDDFYRFACKCVGC-FKAUUQQGSA-N 462.638 4.234 0 40 JIAB CN(C)C(=O)N1CCC[C@H]1c1nc(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccn12 306132776 LRZIKKKCOQMJON-SFHVURJKSA-N 459.472 4.102 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C)c2C)C1 408614304 AOVKCDFRXDRFGD-OAQYLSRUSA-N 471.557 4.234 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC(Cc2ccccc2)CC1 408702033 JUEZCBCNRUTQFQ-UHFFFAOYSA-N 470.635 4.355 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccccc2)c(OC)c1 408724378 DRJHUEYNVQGTLL-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1O 408766349 CFGRTFXVHKGZKA-XPCGLTFESA-N 472.591 4.094 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(I)o3)C2=O)cc1 408950855 GPANNSSOTAXYAW-QPEQYQDCSA-N 487.091 4.048 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc(OC)c1OC 409016067 BOIOGDNHRVRQBZ-UHFFFAOYSA-N 480.605 4.046 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061860 JHJSPJNTBJQKOX-NZUUJOLLSA-O 483.375 4.408 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1cccc(Br)c1 409270838 RMDKEMDKFLQBQV-UHFFFAOYSA-N 496.608 4.270 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2OC)N[C@@H]1c1ccccc1OCC 409336754 QGJVSYFACZVAMN-HSZRJFAPSA-N 483.590 4.303 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)n1 409354349 CUUUKWKJOCXKDR-INIZCTEOSA-N 479.031 4.091 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1ccnc1 585270655 HRTWXVJDVXOPGI-AREMUKBSSA-N 486.012 4.338 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2ccccc2C)Cc2ccccc21 643581250 HELJZZXPWQFTTK-UHFFFAOYSA-N 477.649 4.194 0 40 JIAB C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 702493 LZAQJEYLHXVPGR-OAHLLOKOSA-N 453.539 4.497 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cccn2-c2ccc(I)cc2)C1=O 981224 YBALVZVQSDMJMR-IEMQHYRPSA-N 496.326 4.070 0 40 JIAB O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1 1057290 CQYDLKZAYWRYBU-UHFFFAOYSA-N 457.305 4.051 0 40 JIAB CCOC(=O)[C@H](C)Oc1ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc2c1C 2129270 HIDBWLGDIIOFQN-AWEZNQCLSA-N 450.443 4.214 0 40 JIAB biogenic Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21 2722267 YBPVHICIFGHVJW-UHFFFAOYSA-N 462.527 4.139 0 40 JIAB COc1ccc(CCN(C)C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1OC 3417145 BUKOOJPQCKLLPF-UHFFFAOYSA-N 451.494 4.154 0 40 JIAB CCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCCC)c5ccccc54)c(=O)n3n2)cc1 3649532 QCRQIWWXODUJBM-FCQUAONHSA-N 488.613 4.452 0 40 JIAB Cc1cc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(C)n1Cc1ccco1 4144812 APEJHOIACOSGNA-UHFFFAOYSA-N 467.525 4.425 0 40 JIAB aggregator CN(C)c1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)cc1 4163717 HXEIMPODNPOVFG-SFHVURJKSA-N 456.262 4.016 0 40 JIAB O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]12 5520204 HRBVQTQZRSPFFC-BFLUCZKCSA-N 461.565 4.346 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 8677078 OYGYXURJQFLIJO-JOCHJYFZSA-N 485.631 4.351 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c12 8685667 ZGNBDMMCYCGUHD-UHFFFAOYSA-N 482.583 4.060 0 40 JIAB aggregator CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Cl)s2)c1 8724329 ICQXWAGIALMAKT-UHFFFAOYSA-N 455.985 4.394 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc2ccccc2n1 8746796 WOROMZREZURZHI-UHFFFAOYSA-N 455.605 4.449 0 40 JIAB CCCN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1nnc(-c2cccs2)o1 8901116 RKULAOMBXVWBKF-UHFFFAOYSA-N 491.499 4.248 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 8918832 QCKKTHMRZGUGIX-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](C(C)C)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 9058849 XDHHNXATEBSGJO-OSWMTFESSA-N 457.958 4.086 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 9111828 YYHKPJYATBYMHO-UHFFFAOYSA-N 477.565 4.166 0 40 JIAB Cc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)ccc1Br 9237660 UUJLNIHMSNXDLY-DLBZAZTESA-N 462.348 4.194 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c2ccccc2O1 9377317 VRDRZALRZCPVIF-HXUWFJFHSA-N 490.610 4.299 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(F)cc3)C2)cc1 9380816 UYABXDBMAKDELR-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9434307 UBVRQUPJQNRAGX-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC(=O)c3cccs3)ccc2OC)cc1 9492993 ZCJMTTRIIGZIRO-UHFFFAOYSA-N 474.560 4.168 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9556409 SBMRSBRCQOVMSQ-FQEVSTJZSA-N 450.000 4.232 0 40 JIAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)ccc1OC(F)F 9579782 OGUFBUDYIZTQSS-KRWDZBQOSA-N 453.898 4.382 0 40 JIAB Cc1sc2ncn(CC(=O)Nc3ccc(N4CCCC4=O)cc3)c(=O)c2c1-c1ccccc1 9592228 VIBGCJCJJKAUEX-UHFFFAOYSA-N 458.543 4.199 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(C)ccc3C)n2-n2cccc2)cc1OC 9707893 OUKVXFATLAXNMZ-UHFFFAOYSA-N 477.590 4.347 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1 9796274 OWLVVQXLLKORQM-IBGZPJMESA-N 493.585 4.045 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2nc3ccccc3n2C)cc1OC 9883637 VXKCJVCPQWXAAF-UHFFFAOYSA-N 490.585 4.251 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(NC(=O)CSc2nccn2C)cc1)c1ccc2c(c1)OCCO2 9884552 DGQRFTHQZJUVCZ-QHCPKHFHSA-N 480.590 4.049 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 12416532 MVTUBNPPADEGSU-NLZIUFDSSA-N 487.531 4.152 0 40 JIAB CC(C)N(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 12533726 CJFDARZVQWNYCB-UHFFFAOYSA-N 480.590 4.018 0 40 JIAB C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1)c1nc2ccccc2c(=O)[nH]1 12673302 CLYQAAHPZKPGBF-KSZLIROESA-N 463.534 4.009 0 40 JIAB CCOc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12713834 LEVMSPUWDNTKAV-RUZDIDTESA-N 489.576 4.108 0 40 JIAB COc1ccc(-c2nnn(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)n2)cc1OC 12795362 ZHIZWSYXAHPJKT-FQEVSTJZSA-N 473.558 4.238 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2cccc(C)c2)N(c2ccc(C)cc2)N1 13038494 NOXPTFDQPJMQLD-JWQCQUIFSA-N 450.542 4.423 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3nnc(-c4ccccc4)o3)n2CC(C)C)cc1 13112924 QNFALTGWOLBSHV-UHFFFAOYSA-N 464.551 4.391 0 40 JIAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C[C@H](Sc4cccc(N)c4)C3=O)cc2)cc1 13576388 UXNPUSPWEVTBBA-QHCPKHFHSA-N 474.538 4.041 0 40 JIAB CCCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1 13579014 VHBFFXCPRIAOLD-GOTSBHOMSA-N 494.544 4.267 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccccc2C(=O)OC)cc1)S(=O)(=O)c1ccc(C)cc1 13585359 PBWJRBBYWABKAQ-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 13668474 KHSKQEXYNDYDPD-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 13806811 FNFXCVJZAPCFJI-FXSPECFOSA-N 488.540 4.380 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 15222965 AXVDKIKXQQUBIZ-BTVKBFDZSA-N 450.535 4.410 0 40 JIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1 16575356 QSFAHYLRVGCORY-UHFFFAOYSA-N 451.342 4.309 0 40 JIAB O=C(OC[C@@H]1[C@H](COC(=O)c2ccc(Cl)nc2)C1(Cl)Cl)c1ccc(Cl)nc1 17835501 KNVUQSHDCWNWFW-TXEJJXNPSA-N 450.105 4.217 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499545 MMHVHGBOIJZLLZ-VWLOTQADSA-N 491.684 4.316 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc(OC)cc3)c3nc4ccccc4n32)cc1 19817718 DBMUYDYTEFGMTE-XMMPIXPASA-N 498.539 4.338 0 40 JIAB CSc1ccc([C@H](C)NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 20015440 BRNXLNJZGIFWOG-ZDUSSCGKSA-N 461.436 4.354 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21 20574123 DXLREENXPPGVFM-RUZDIDTESA-N 493.972 4.267 0 40 JIAB COc1cc(-c2nc(N3CCN(c4ccccc4)CC3)nc3c2C(=O)c2ccccc2-3)ccc1O 21266970 GWADHIQCKOUMFF-UHFFFAOYSA-N 464.525 4.396 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1 21579871 SFYZAIFWYRJHFZ-UHFFFAOYSA-N 493.947 4.292 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1 22271763 RZCRDGOBPFUDLS-DEOSSOPVSA-N 458.624 4.204 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1 22312598 DNNMGSYDDJFFCJ-UHFFFAOYSA-N 492.153 4.280 0 40 JIAB Cc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 22518440 LUYRRLHEIIPETG-UHFFFAOYSA-N 493.467 4.048 0 40 JIAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1 32640732 MIOIKIUWRZENOG-FUHWJXTLSA-N 469.401 4.172 0 40 JIAB Cc1nc(-c2ccccc2)sc1-c1cc(=O)[nH]c(SCC(=O)NCc2ccccc2F)n1 33170073 OJKYJGLBJPPFOS-UHFFFAOYSA-N 466.563 4.416 0 40 JIAB CCN(CC)C(=O)c1cnc2ccc(F)cc2c1S(=O)(=O)c1ccc(OC)c(Cl)c1 33249462 HPIOCMTZQKVHLX-UHFFFAOYSA-N 450.919 4.351 0 40 JIAB CCOc1cccc(-c2noc(Cn3cnc4c(cnn4-c4cc(Cl)ccc4C)c3=O)n2)c1 33293092 INMJMQOSDYVAQE-UHFFFAOYSA-N 462.897 4.041 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33613733 IUVMFLIFRHQSSZ-SFHVURJKSA-N 481.622 4.074 0 40 JIAB COc1ccc(OC)c(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)c1 35372919 VGXYFCKYHCIFAG-UHFFFAOYSA-N 487.025 4.352 0 40 JIAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(c2ccccc2F)CC1 38752856 VTAOXOBEPZJFCU-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB OCCCc1nc2ccccc2n1C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 40115597 KIEGMKJSRUJMHR-QFIPXVFZSA-N 452.501 4.407 0 40 JIAB O=C(O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2F)cc1 40266897 NBKIALOWNLWSCJ-SFHVURJKSA-N 459.275 4.189 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 40288080 NVHRBKWBZMERNA-UIOOFZCWSA-N 467.525 4.166 0 40 JIAB C[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 40389047 QPGRGYJGQALLCH-UZLBHIALSA-N 473.533 4.006 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399517 KXFFQWWNGGUBBA-GFCCVEGCSA-N 458.305 4.193 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 44886125 HULRVRXXSPNVRE-QFBILLFUSA-N 453.004 4.407 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(Cl)c1 44899898 XRWVFHCUTRUOSW-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB COc1ccc(N(CC(=O)N(CC(F)(F)F)[C@H](C)C2CC2)S(=O)(=O)c2ccccc2)cc1 49580895 JCQNSKZLDGQAOX-MRXNPFEDSA-N 470.513 4.080 0 40 JIAB C[C@@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCO2 58176633 DBOKJFFEVGWXJB-HXUWFJFHSA-N 458.562 4.177 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(Br)s1)Nc1ccc(SCc2cccnc2)cc1 62602549 NRLVISCVOAKCMX-UHFFFAOYSA-N 498.449 4.115 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 67286186 ARQYSAXBFRIYLZ-HSZRJFAPSA-N 496.405 4.410 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N[C@@H]3CCc4ccccc43)nc3ccsc3c2=O)c1 67689973 YKQHNRMJOIIGHH-HXUWFJFHSA-N 477.611 4.411 0 40 JIAB Cc1ccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1NC(=O)c1ccco1 69947063 UGDBPSUWTARZFS-UHFFFAOYSA-N 452.555 4.077 0 40 JIAB COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCCN23)c1 100194934 MFNIPGOPRSBYLE-DZNDNOMISA-N 496.563 4.134 0 40 JIAB CCn1/c(=N\C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)sc2ccccc21 101239284 CXAZAHXMASCTKX-IIHRVRTASA-N 457.621 4.130 0 40 JIAB COc1cc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc(OC)c1 101269925 SMZQUHKFGBAWNR-OMJMRFRJSA-N 459.930 4.038 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101343832 SNKLAHRIDVWWMW-BKJGLDIHSA-N 470.356 4.041 0 40 JIAB CO[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C 123399529 BJSZIYQPTILUHA-KPANHMPVSA-N 464.599 4.059 0 40 JIAB CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222635208 KCTHDUQUXLQSGL-IBGZPJMESA-N 462.955 4.275 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223064080 KKYPFVPQGMWQII-SXOMAYOGSA-N 456.586 4.164 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 224210371 VSYFTFTUVBVYMZ-QGZVFWFLSA-N 485.433 4.039 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1NS(C)(=O)=O 225471135 IKZNMXIBSPIJQS-UXHICEINSA-N 474.633 4.009 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1NS(C)(=O)=O 225471377 HXBKYRZBEZPUNG-RTBURBONSA-N 495.051 4.354 0 40 JIAB Cc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 225553573 ZHXANDHXYHNQAK-DYESRHJHSA-N 477.026 4.468 0 40 JIAB C[C@@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225882295 UXEOHCVHZCLNFY-LBPRGKRZSA-N 472.982 4.305 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 226033578 BUJIWXBKAHWENO-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1C(C)C 260914974 CBYCEKTUCLOHFD-MSOLQXFVSA-N 462.612 4.168 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1ccc(F)cc1 408532052 NEFJKLMMTZRGGS-UHFFFAOYSA-N 460.914 4.248 0 40 JIAB Cc1ccc(CN(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408609231 MMTAZNWWZNBBTM-QFIPXVFZSA-N 450.604 4.323 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O 409229300 MWJKSDQIDDYIFR-WOJGMQOQSA-N 458.898 4.319 0 40 JIAB Cc1cc(=O)oc2cc(NC(=O)[C@H](COCc3ccccc3)NC(=O)OC(C)(C)C)ccc12 409336302 NNVUTXBPCNSDOI-FQEVSTJZSA-N 452.507 4.150 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@H]12 409343294 DWXJUSQMGXUPKL-BBYYJEGRSA-N 479.532 4.392 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2OC)n1C 409356264 FWVKDAOJJCYCQU-UHFFFAOYSA-N 476.986 4.494 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)cc1Cl 409378737 QYUDRCFVBQCGJH-LSCVHKIXSA-N 454.891 4.430 0 40 JIAB COc1cc(CN(C)C[C@@H](O)COc2ccc(C)cc2C)ccc1OCCN1CCC(C)CC1 585271657 GLNVSGSGGDATEP-RUZDIDTESA-N 470.654 4.294 0 40 JIAB COc1cc(CNC(=O)CN2CCO[C@H](c3cccc(F)c3)C2)ccc1OCc1ccccc1 589708093 YTFMXEKWZWICPH-SANMLTNESA-N 464.537 4.103 0 40 JIAB O=C1CN(C(=O)Cn2ccnc2)CCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568093 JRLGVZBQPXKIIW-UHFFFAOYSA-N 468.941 4.359 0 40 JIAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc(F)cc1 899942 FHHIWGAXJHUDNX-LJQANCHMSA-N 459.522 4.078 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1Cl 983459 VCVAAOIURJNEML-UHFFFAOYSA-N 450.988 4.313 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc(OC)ccc4nc3Cl)C2)cc1 1293896 CTVMGKYEVDIWTE-NRFANRHFSA-N 467.909 4.448 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1 2093700 MNKJOVKLCPTTPH-XMMPIXPASA-N 491.565 4.213 0 40 JIAB biogenic CCCCOc1ccc(/C=c2\sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1OC 2261466 WMNACCQHBXNKBJ-JWGURIENSA-N 465.575 4.342 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)n2C)c1 2643054 ALOHYSOHMJZUDF-UHFFFAOYSA-N 472.636 4.104 0 40 JIAB O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NC[C@@H]1CCCO1 2665109 JKTCGXBEYDILQW-KRWDZBQOSA-N 469.335 4.116 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c([nH]c4ccccc43)c2=O)cc1 2720822 IDSFOXYWLSFFRK-UHFFFAOYSA-N 477.571 4.453 0 40 JIAB COc1ccccc1N1C[C@H](C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)CC1=O 3431439 COMTYPKKFDLIOG-QGZVFWFLSA-N 474.538 4.421 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078310 MWUAUAOHHNZORL-UHFFFAOYSA-N 498.649 4.095 0 40 JIAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 8666257 RIDZRZGVVQZGPD-XDHOZWIPSA-N 484.581 4.055 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N[C@@H](c1ccccc1)c1cccs1 8707347 ZVJFVIAZVJADIH-QHCPKHFHSA-N 491.642 4.163 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 8719203 LCHGHPOHIODMAX-UHFFFAOYSA-N 486.619 4.406 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2cccc(Cl)c2)c1 8735745 XMMQQRXVCZCTHL-UHFFFAOYSA-N 489.956 4.267 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 8824961 CANCJKXYLAUWDQ-OUKQBFOZSA-N 464.543 4.107 0 40 JIAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccccc3)c3nc4ccccc4nc32)cc1OC 8836615 ICNQHQKNGNSWJA-UHFFFAOYSA-N 453.502 4.485 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 8910106 XGDUSMUWXUPMFK-UHFFFAOYSA-N 457.555 4.461 0 40 JIAB O=C(CCn1c(-c2cccs2)n[nH]c1=S)NCCNc1ncc(C(F)(F)F)cc1Cl 8988161 UAGDYYOKHNDWNG-UHFFFAOYSA-N 476.937 4.355 0 40 JIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CSCc4ccccc4)s3)CC2=O)cc1 9198676 LNVYKXYSNSKSLO-SFHVURJKSA-N 452.605 4.493 0 40 JIAB COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(C(C)C)cc2)cc1Cl 9209686 RKGOYBJZKGWSDC-UHFFFAOYSA-N 477.952 4.128 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)CC1 9253835 LVFLFSNPOZWGRX-UHFFFAOYSA-N 465.907 4.489 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(F)cc1)S2 9295012 QCKHXYCUWSDMPE-RTBURBONSA-N 461.950 4.430 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)cc1 9352301 ALELPFIUATXCRW-UHFFFAOYSA-N 482.558 4.289 0 40 JIAB CN1C(=O)/C(=C2/C[C@@H](c3ccc(Br)cc3)Sc3ccccc3N2)C(=O)NC1=S 9420415 KZIOHMZRDRMDBA-GDGUIRGDSA-N 474.405 4.225 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CSc2nc(C)cc(C)n2)n3C)cc1 9421201 UCHFIBREYJTYEK-UHFFFAOYSA-N 453.593 4.382 0 40 JIAB C[C@@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9589423 SZUQYAQPOMZBOD-CYBMUJFWSA-N 479.480 4.336 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 9662240 QPIAALBRLDDQQW-TWKYDXJASA-N 489.465 4.329 0 40 JIAB CC[C@@H](Sc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)C(=O)Nc1cccc(OC)c1 9838536 KWQWEMVGSVKRPX-HXUWFJFHSA-N 467.551 4.121 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 9867235 AXVCTNBNNBTTBO-PKOBYXMFSA-N 469.632 4.203 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(SCC(=O)Nc2ccccc2OC)s1 10798790 NSFHFYRELAHCPQ-UHFFFAOYSA-N 476.605 4.017 0 40 JIAB COc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 11240262 MOELSYNCXAAMSP-WOJBJXKFSA-N 468.619 4.291 0 40 JIAB CCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1ccc(C)cc1C)[C@@H]1CCS(=O)(=O)C1 12601506 NZALLOLPXMUYLI-OAQYLSRUSA-N 483.659 4.284 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc3ccccc3c(=O)n2C)cc1 12636291 GUBQVINDKJRJNK-XMMPIXPASA-N 484.581 4.412 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C12CC3CC(CC(C3)C1)C2 12739875 ANGNVSCDHLRERU-UHFFFAOYSA-N 468.575 4.414 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)c3c(C)cc(C)cc3C)nc2c1 12779967 BFOGHCPFCQLDJP-LJQANCHMSA-N 480.586 4.262 0 40 JIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O 12863020 SLZFGRMUYPZEOH-DXPJPUQTSA-N 473.485 4.002 0 40 JIAB CCOc1cc2c(cc1CSCCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)O[C@@H](C)C2 12892758 UWAJQTIUTYQSAY-KRWDZBQOSA-N 481.618 4.469 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13023790 SJUUDXNUGKDADC-MHZLTWQESA-N 496.615 4.394 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc(Cl)c1OCC(C)C 13039506 UYPMJSPELCEEBQ-UHFFFAOYSA-N 454.976 4.322 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1 13124042 ITPWAQDXFKEHQU-DLBZAZTESA-N 496.921 4.486 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2SC(NCCOC)=C(C(=O)Nc3ccc(Cl)cc3)C2=N)cc1 13165451 RHUSXACHKBDWKS-HXUWFJFHSA-N 472.998 4.062 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494486 GSXOTXIGZZDQPG-JOCHJYFZSA-N 459.598 4.435 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC[C@@H](C)C3 13499713 IVLUZKWKMDJJPX-CQSZACIVSA-N 451.621 4.223 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cccc(OC(C)C)c3)nn12 14269234 VAAOBYDLWNJWAZ-UHFFFAOYSA-N 452.565 4.075 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC1 14271701 IQUXLAZNSIIQKB-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 15175579 BRNWNOZRAMJFLV-UHFFFAOYSA-N 466.925 4.054 0 40 JIAB CCOc1ccc(S(=O)(=O)NCCc2sc3nc(-c4ccc(Cl)cc4)nn3c2C)cc1 15823635 UWXGUXXBPVKPAN-UHFFFAOYSA-N 477.011 4.339 0 40 JIAB COc1ccc(/C=C/c2nc3s/c(=C\c4ccc(Cl)cc4Cl)c(=O)n3n2)cc1OC 16742147 PTIUPKVZBDMFJW-CGNXVJBXSA-N 460.342 4.193 0 40 JIAB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1C 17133674 DBRJWKWHUONNRX-INIZCTEOSA-N 487.622 4.370 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](/C=C/c4ccccc4)[C@H]3C2=O)cc1 17820143 WFVXIJBRKAUYAT-KNPLEGIVSA-N 464.568 4.296 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc4c3CCCC4)c12 19166969 HZTQZCXQZUXUJN-GOSISDBHSA-N 464.591 4.108 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19220826 ACNYNDLERCWYPZ-MHZLTWQESA-N 497.647 4.235 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)cc1 19856336 UYSFUBHCDWBBOD-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB Cc1[nH]c2ccccc2c1[C@H](O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O 19940151 IWSRKBMDBNICSK-IZZNHLLZSA-N 465.553 4.405 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20011476 IOPIWUQYXGHLCJ-NRFANRHFSA-N 496.629 4.389 0 40 JIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4c(OC)cccc4OC)cc3)CC2)cc1 21124240 RYRLIVJCKOOZGF-UHFFFAOYSA-N 473.573 4.481 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 22369874 ZFYJMUKUAQBCMO-DEOSSOPVSA-N 486.565 4.306 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22431287 XBJSKUBFNNWFMC-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB Clc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 22929771 AIKBCCDJUQLJKQ-JOCHJYFZSA-N 457.047 4.476 0 40 JIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCCN2C(=O)c3ccccc3S2(=O)=O)c1 23989425 LHYIWXPTGSEYPK-UHFFFAOYSA-N 490.610 4.103 0 40 JIAB COc1cc(C(=O)Nc2ccccc2Oc2ccccc2Cl)cc(OC)c1OCC(N)=O 24401451 AMHKMYSEYWMHTB-UHFFFAOYSA-N 456.882 4.266 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3c(F)cccc3Cl)CC2)c1 24611954 ABPDDNZBIWWWHM-UHFFFAOYSA-N 499.073 4.379 0 40 JIAB O=C1C(=C(NCCc2cnc[nH]2)c2ccccc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 25180507 QLAXUZTWFBCEIF-UHFFFAOYSA-N 477.524 4.153 0 40 JIAB CCCCCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OCC 26533593 SPEBLRWNWQIYHE-PZLPMSIKSA-N 493.585 4.179 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)ccc1Cl 27663996 YCXKZIZJLQIGMT-CABCVRRESA-N 474.381 4.424 0 40 JIAB COc1cccc([C@@H](CNS(=O)(=O)N2CCCC[C@@H]2C)c2c[nH]c3ccccc23)c1OC 27946264 VXTOAUBIHGJFPI-LAUBAEHRSA-N 457.596 4.026 0 40 JIAB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)CCn1cc(Br)cn1 28230044 XWADRCARJOAQNN-UHFFFAOYSA-N 454.731 4.329 0 40 JIAB COc1ccc2c(CC(=O)N3CCC[C@@H](c4nnc5ccc(C(F)(F)F)cn45)C3)coc2c1 32830440 OBCBBGBJAFAEOU-CQSZACIVSA-N 458.440 4.452 0 40 JIAB CNC(=O)c1ccc(NC(=O)Cn2c(COc3ccc(Br)cc3)nc3ccccc32)cc1 32888400 SHLVIOPVKATJRF-UHFFFAOYSA-N 493.361 4.376 0 40 JIAB O=C(NCc1ccc(F)cc1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1 33302405 BUOOVULYAKRFHB-UHFFFAOYSA-N 476.577 4.178 0 40 JIAB Cc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccc(F)cc4)CC3)n2)cc1F 33309989 ZESKKEIIOBLBCF-UHFFFAOYSA-N 455.534 4.121 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1 35807503 GFPWAQIHWBGSEM-GCDSYTDFSA-N 493.563 4.018 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCCC3)cc2Cl)cc1 38754829 CLFJCHGVCYHHBF-UHFFFAOYSA-N 450.004 4.055 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399454 HQHWFQBLOLGHGX-HNNXBMFYSA-N 472.332 4.447 0 40 JIAB Cc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1 41155352 PAXFKRBXDMFRFI-UHFFFAOYSA-N 469.010 4.475 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1 44857237 JBGQULSRWQVYNY-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1cc(C)cc(C)n1)C(F)(F)F 55214944 WYBPDFATDSXZHY-KRWDZBQOSA-N 450.244 4.279 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cccc(OC(C)C)c4)c3)nn12 57316376 RKLAYCREFHDWHQ-UHFFFAOYSA-N 466.592 4.329 0 40 JIAB COC(=O)c1n[nH]c2ccc(NC(=O)Cc3csc(COc4ccc(Cl)cc4)n3)cc12 58203099 RSHBAJQIUKHXSU-UHFFFAOYSA-N 456.911 4.220 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1F 67216188 YXJFWOPINUELOR-UHFFFAOYSA-N 483.546 4.494 0 40 JIAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 67336869 IXMHDNFEEDJQON-UHFFFAOYSA-N 470.810 4.054 0 40 JIAB COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335883 ROVPZEPJTDZXEI-KRWDZBQOSA-N 490.480 4.398 0 40 JIAB O=C(/C=C/c1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 97674608 JTBLXDGDIVKQTP-BXCLKCLZSA-N 453.520 4.301 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(C(=O)[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100570002 LDEVJZOGDZKACE-PSWAGMNNSA-N 478.508 4.130 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccccc1I)n2CCOC 100873243 JJZFVDNNNKDKLT-VZCXRCSSSA-N 482.343 4.094 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(Br)c4)no3)C2=O)cc1 101109394 SFDKRRCMENPVQA-MOPGFXCFSA-N 495.337 4.116 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)cc1 101905967 JUXVXGKFMYXHOU-HLLBOEOZSA-N 492.500 4.260 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102084173 HLDUULFYYIYIHB-SJUWYAIISA-N 470.525 4.063 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 222542664 NKXHAJJEOFUUAX-DEOSSOPVSA-N 450.579 4.445 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSC1CCCC1)c1ccc(Cl)c(Cl)c1 223062776 BLMQNCMAANRLLA-UHFFFAOYSA-N 453.457 4.332 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCCN1CCOCC1 223379214 VLGZOYBWDHNYIN-KAYWLYCHSA-N 489.689 4.395 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 223629389 VSGDAEDBDBEWJQ-QHCPKHFHSA-N 452.576 4.466 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 223661662 HKIZXLCTFKVEID-GOSISDBHSA-N 479.042 4.233 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 223670173 NJOLMYUUQLVULR-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB CCN(c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1)S(=O)(=O)CC 224690658 FPUMKOAVXSSDRV-UHFFFAOYSA-N 462.622 4.259 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cccc(Br)c1 224899724 IXHANLOPFGPNCL-UHFFFAOYSA-N 481.412 4.204 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccccc1F)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224930582 WYPHWVKXFZCVOK-DEOSSOPVSA-N 478.564 4.378 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1NS(C)(=O)=O 225477222 DVNRUVWUXAUMJY-FCHUYYIVSA-N 499.662 4.195 0 40 JIAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)ccc1Br 225692721 GHDQRQWKLLWGAY-GOSISDBHSA-N 461.400 4.121 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CCc2ccc(Cl)cc2)CC(=O)O)cc1 257252512 JVAPKUSUILBNJR-VWLOTQADSA-N 490.987 4.371 0 40 JIAB O=C(CSCc1ccccc1Br)Nc1ccccc1C(=O)NC[C@H]1CCCO1 408573309 AXGLQYSQFRMNNH-MRXNPFEDSA-N 463.397 4.230 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 408596526 ZWFKSCDAFLIHSL-GIDUJCDVSA-N 485.707 4.212 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1NC(=O)c1ccccc1 408621114 LBRLHPVBKAFRRX-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408635831 HDIICOAVVZORBF-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640826 JYDFFTBYCDUOOE-ZMYBRWDISA-N 499.350 4.408 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408650718 MUMKUDYDFJWGIY-WOSNLTMFSA-N 464.949 4.474 0 40 JIAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408830696 ODAAORIWIGOBFC-DNXIFWLFSA-N 498.935 4.056 0 40 JIAB COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)c1 408919121 SXEJEJIBQYXWTG-UBFBPUDLSA-N 488.337 4.376 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409128488 FRJQXUASITWNIC-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB COC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1 409151735 CZOAKGLVQBAJCS-YVLHZVERSA-N 462.321 4.237 0 40 JIAB COC(=O)COc1ccc(/C=C2/SC(=O)N(CCc3ccccc3)C2=O)cc1Br 409212489 MRTQOZPHHLGTRN-LDADJPATSA-N 476.348 4.280 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1 409378113 MAFRDDNKMGDZAK-UHFFFAOYSA-N 450.866 4.063 0 40 JIAB O=C1NC[C@]2(CCCCCOc3ccccc31)CCCN(C(=O)COc1ccccc1F)C2 643559544 QWPBMTUJAIIAJL-SANMLTNESA-N 454.542 4.196 0 40 JIAB O=C1N(Cc2cccc(F)c2)[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1ccccn1)C2 2037873528 TWSWHBXHYKGQIS-PBWSGDRGSA-N 459.565 4.338 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2092547 GVSPHTZHTXDFIQ-JLTOFOAXSA-N 498.841 4.175 0 40 JIAB biogenic CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)c1 2693293 UPIBHDHMPVARLL-UHFFFAOYSA-N 471.604 4.432 0 40 JIAB O=C(OCC(=O)c1cc2ccccc2o1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 3240584 YGSHAGFLBYBZPM-UHFFFAOYSA-N 461.923 4.301 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccncc1 3310722 AVHXEVPYHNAOJS-UHFFFAOYSA-N 493.976 4.428 0 40 JIAB COc1ccccc1OCCNC(=O)Nc1cccc(NC(=O)NCCOc2ccccc2OC)c1 4017992 DKXHRFWDNBPSGH-UHFFFAOYSA-N 494.548 4.105 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N[C@H](C)c1ccccc1)n2CC 6153667 OIGZSJQIXSHVAG-QGZVFWFLSA-N 474.652 4.056 0 40 JIAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 8683920 FZYHTWKYBHLYJD-UHFFFAOYSA-N 472.588 4.361 0 40 JIAB aggregator CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc5c(c4)CCC5)cc3C2=O)cc1 8884404 AYZMHQNSFNMRST-UHFFFAOYSA-N 484.508 4.170 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c(C)c1 8961325 NRAQJYFUEULHLU-UHFFFAOYSA-N 451.504 4.421 0 40 JIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccnc1 9168865 WKYHANUMJKUXIU-OUKQBFOZSA-N 469.520 4.243 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4cc5ccccc5o4)o3)cc2)CC1 9169502 DEQJPPPEUPRWDW-UHFFFAOYSA-N 466.519 4.156 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NCc1ccc(C(=O)O)cc1 9223902 DHSRIJQAKHSQDO-UHFFFAOYSA-N 456.527 4.312 0 40 JIAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1nc2ccccc2[nH]1 9245063 PHVVUZZXJHNOJC-VWLOTQADSA-N 494.661 4.356 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Br 9260724 WBUJJECARDDLNX-MHWRWJLKSA-N 479.714 4.142 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC1)CC2 9306041 YTVLZJXWAAZICA-JYFHCDHNSA-N 479.621 4.398 0 40 JIAB biogenic CCOc1ccc(-c2cc3c(=O)n(CC(=O)N4CCC(Cc5ccccc5)CC4)ccn3n2)cc1 9321231 WGLRQVILRPNPNZ-UHFFFAOYSA-N 470.573 4.043 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)N1CCCCC1 9469437 LSSBBQRNCHGBDR-KRWDZBQOSA-N 497.596 4.455 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3=O)nnc2-c2cccc(Cl)c2)cc1 9507572 WIZJAXYHAJRCCN-UHFFFAOYSA-N 456.955 4.228 0 40 JIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9515872 JPYWKSCKOLTVSL-UHFFFAOYSA-N 496.536 4.164 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)c1 9545617 PTDQSWJLASQPRD-FMIVXFBMSA-N 456.486 4.396 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1Cl 9598683 FBOZYHNGVDBVNV-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccccc2)cc1 9601099 DDFFCJPCZPTCPS-DEOSSOPVSA-N 457.530 4.494 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccc(C)cc2)cc1 9615879 SIIKGDOIXQEJKF-UHFFFAOYSA-N 473.558 4.081 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Br)cc1 9634566 HMJYEHSUYQGBQY-YOEHRIQHSA-N 488.407 4.457 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nnc1-c1cccnc1 9727288 ZRDCQMVPKFONOQ-MRXNPFEDSA-N 450.549 4.002 0 40 JIAB Cc1c(C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc2ccccc12 9981885 YXDHPFMCKFUHQN-UHFFFAOYSA-N 480.524 4.069 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10324574 JVAOVKWCGDTAAE-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB C[C@@H](OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc2ccccc12 11411773 NGFUZAMONHPZLX-QGZVFWFLSA-N 484.549 4.338 0 40 JIAB CC1(C)CC(NC(=O)CCc2nc3cc(Cl)ccc3n(Cc3ccccc3)c2=O)CC(C)(C)N1 11423705 SLQJZRPWIMCETR-UHFFFAOYSA-N 481.040 4.456 0 40 JIAB COc1cc(CN(CCS(=O)(=O)c2ccc(Br)cc2)C2CC2)ccc1OC(F)F 11478647 GAEXAMGEVYOAAL-UHFFFAOYSA-N 490.366 4.497 0 40 JIAB CCOc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)cc(OCC)c1OCC 11667749 BBEGJAIDOZYZLO-UHFFFAOYSA-N 475.611 4.062 0 40 JIAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCN(Cc2cn3ccccc3n2)CC1)c1ccc(F)cc1 12525597 HXCIJGBPGHDNFM-UHFFFAOYSA-N 491.954 4.337 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(-c3cccnc3)nc3ccccc23)N2CCOCC2)cc1 12534254 KQCGXYUYZQOUHS-MHZLTWQESA-N 468.557 4.109 0 40 JIAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc2ccccc12 12551385 QCGOPCLPXLGCNM-UHFFFAOYSA-N 451.592 4.262 0 40 JIAB O=c1[nH]n(-c2nc3ccccc3s2)c2c(c1=O)CC/C2=C\c1ccc(Br)cc1 12561559 FLGVKYCKZFMYRM-ACCUITESSA-N 452.333 4.385 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc3c(s2)-c2ccccc2OC3)c1 12682720 IGACXJLVXBIURX-UHFFFAOYSA-N 477.947 4.160 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc(I)cc2)c1 12745706 HHYOPWWSJNJQTR-UHFFFAOYSA-N 486.375 4.191 0 40 JIAB COc1cc(C(=O)N[C@@H](CN2CCOCC2)c2ccccc2)cc(OC)c1OCc1ccccc1 12799631 PUPVGMXKONPBHN-DEOSSOPVSA-N 476.573 4.086 0 40 JIAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N1c2ccccc2C[C@H]1C 12865825 MYKGGCMFNWZFCE-SJORKVTESA-N 454.954 4.102 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13031634 WSRASXXTSRGPNX-HSZRJFAPSA-N 481.647 4.487 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499114 PSUROIPRRZMBNZ-AREMUKBSSA-N 488.636 4.220 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1 13507527 ZHXIXABVJMXUBL-VWLOTQADSA-N 477.561 4.443 0 40 JIAB CCOc1ccccc1CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 13612195 PLQXHXMCTPHZMF-SANMLTNESA-N 494.613 4.099 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13678059 INIPGZWPCUOMSQ-KRWDZBQOSA-N 455.407 4.160 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686655 XJATZSPYNLYPGX-OAQYLSRUSA-N 459.612 4.015 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@@H]45)[C@H]3C2=O)cc1 13724468 LCRTZITZJGNXKP-CSISXUHZSA-N 485.323 4.093 0 40 JIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 13957843 UHYMQMGWFQLYBX-QHCPKHFHSA-N 490.585 4.010 0 40 JIAB CCOC(=O)C1=C(CN2CCCC[C@@H]2c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 13961003 LZKPPLWELVQRAT-ZEQKJWHPSA-N 493.604 4.240 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)sc2c1 14706231 SZTMWWHJEYYLLE-UHFFFAOYSA-N 466.466 4.157 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1ccc(I)cc1 16450426 VXCXDDCPOXJNFV-UHFFFAOYSA-N 465.360 4.408 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)O[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)cccc2c1=O 16824358 KVLSTPYWBVRGSY-KRWDZBQOSA-N 482.492 4.299 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CCn2c(=O)oc3cc(Cl)ccc32)cc1 19204970 GPNVFXDSEMGJJN-UHFFFAOYSA-N 491.997 4.230 0 40 JIAB Cc1c(Cl)ccc2c(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c(C(=O)O)cnc12 19795553 IDTATMKRDZPZSY-UHFFFAOYSA-N 469.910 4.229 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 19856647 IIFPGXHKEXSRIC-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1C 20042045 SHCBOYCGNKFRQI-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20104430 DONZHYAYCCUOQU-UHFFFAOYSA-N 471.461 4.220 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1 20418764 WSJVWQADCWOTER-XSZPGNIMSA-N 499.592 4.092 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 20458590 LUKWAGPPLOHTBF-XMMPIXPASA-N 450.560 4.328 0 40 JIAB C[C@@H]1[C@@H](NC(=O)Nc2cccc(F)c2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCC3)[C@H](O)[C@@H]12 20467356 NOXKTDUFFQKHCX-NFIYDPBHSA-N 459.606 4.398 0 40 JIAB biogenic,in-vitro CC(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 21915866 HCBXVEPBKZVHNV-UHFFFAOYSA-N 455.580 4.026 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1Cl 22269324 IAYCTPHJRXLICJ-OAQYLSRUSA-N 465.015 4.077 0 40 JIAB O=C(Nc1ccc(NC(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1)c1ccco1 22377771 FRXBHPUOHUUMBV-UHFFFAOYSA-N 450.472 4.351 0 40 JIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC 22508832 ZPCCDAFPYXOADP-OAQYLSRUSA-N 456.564 4.331 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 22521420 FFPKIUOXLMMEGO-JOCHJYFZSA-N 468.575 4.167 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2c1C 23408798 RECXBYUEYDTNDW-UHFFFAOYSA-N 487.434 4.248 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 23430069 GRHNFEDZENKOHI-UHFFFAOYSA-N 490.976 4.412 0 40 JIAB O=C(CSc1nnc2ccc(C(F)(F)F)cn12)Nc1ccccc1C(=O)NC1CCCC1 24144240 DMRIUDJLEXDAPO-UHFFFAOYSA-N 463.485 4.151 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(C)(=O)=O 30868174 SOAHBIGFWKLIDJ-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1)N2Cc1ccc(Cl)cc1 32508713 IRRVRGIHKKMYPJ-ZWKOTPCHSA-N 485.856 4.373 0 40 JIAB O=C1C[C@]2(CSc3[nH]c(=O)sc3[C@H]2c2ccccc2O)C(=O)N1c1ccccc1C(F)(F)F 32594709 HQKYVWWVKXFEIB-IIBYNOLFSA-N 492.500 4.348 0 40 JIAB COc1cc(C(=O)Nc2ccccc2OCc2cc(=O)n3cc(Cl)ccc3n2)cc(OC)c1OC 33068235 PIWHKKRFSYMMKD-UHFFFAOYSA-N 495.919 4.205 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)cc1Cl 35419034 NVVJHCUCTBXCGA-UHFFFAOYSA-N 466.987 4.286 0 40 JIAB CCOC(=O)c1sc2ncnc(N3CCC[C@@H](C(=O)Nc4ccc(Cl)cn4)C3)c2c1C 40149403 QXRWTZXDRVVPNE-CYBMUJFWSA-N 459.959 4.080 0 40 JIAB CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 44840095 SXTWIEVDBKMEAH-LBPRGKRZSA-N 453.848 4.445 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)ccc1Cl 44902424 ARWGJPDMMTVRFT-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)cc1 57487457 ODBKXFOLYDHKJZ-UHFFFAOYSA-N 465.556 4.273 0 40 JIAB COc1ccc2nc(NC(=O)c3cc(=O)c(OCc4cccc(Cl)c4)cn3C)sc2c1 61721531 REDQHABNSPYWGA-UHFFFAOYSA-N 455.923 4.488 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C 61997532 ACXRFOZINXTJCC-MGPYLOASSA-N 478.555 4.112 0 40 JIAB biogenic CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(F)cc2)nc1O 64774712 LWVFXNWJUINEGX-QGZVFWFLSA-N 455.515 4.241 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCc1ccc(F)c(Cl)c1 67318296 REFBVFLGSFVIRB-UHFFFAOYSA-N 489.894 4.222 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cc4ccccc4o3)cc2)C1 89920265 AGJPICVRJZUGCY-CALCHBBNSA-N 455.532 4.139 0 40 JIAB Cc1ccc2nc3c(cc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)n3C)c(=O)n2c1 96347451 SAPZAIFOWLSGFB-UHFFFAOYSA-N 491.595 4.042 0 40 JIAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc43)cc1)n2C 100838218 LTFRCNKTKXAFSW-OCEACIFDSA-N 493.610 4.131 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101343264 ZKZUDSGOXJNPSH-FVJVTNMWSA-N 470.356 4.041 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1OC 105007842 KJMJYGRAKOIFNA-QKNJZFKMSA-N 484.618 4.459 0 40 JIAB Cc1nc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)n([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C 106144286 RCEVWIVKFZVHBZ-OVWQWFNUSA-N 451.539 4.188 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccccc2I)CC1 107744330 YWJAFUQKLWMOLA-UHFFFAOYSA-N 497.764 4.256 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccco1 223367673 PMCKVOPKZJBMNH-GOTSBHOMSA-N 458.543 4.425 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc2ccccc2c1 223608322 SLDJFSPDGJBXNM-UHFFFAOYSA-N 482.602 4.078 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 223700268 BAXKXALDZMKMOV-UHFFFAOYSA-N 454.592 4.099 0 40 JIAB Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223916797 DIFVQCAOGHOGLP-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCCc1cccc2ccccc12)c1ccc(F)c(F)c1 223927373 JOUAMGYMLZYKLR-UHFFFAOYSA-N 460.546 4.413 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)S(C)(=O)=O 224509700 UATMJPWEMCHGQI-UHFFFAOYSA-N 479.042 4.059 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(Cl)c1 224798252 KYWWDLOXXDCQHB-UHFFFAOYSA-N 498.476 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225152030 POTOTFWEOHYNOX-UHFFFAOYSA-N 489.619 4.079 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NCC(C)C)ccc1Br 225688102 RIHQOZAVCCGMHE-QGZVFWFLSA-N 479.390 4.465 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCc3nc(-c4ccc(Br)cc4)no3)CC2)c1C 225821172 XSPYJLIFHRIWGH-UHFFFAOYSA-N 469.383 4.397 0 40 JIAB COc1cccc(OC)c1OCC(=O)N1CCC[C@@H](c2ncc(Cc3cccc(F)c3)o2)C1 257206466 BDPDXHKZDRSWDA-GOSISDBHSA-N 454.498 4.207 0 40 JIAB C[C@H](OS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 257349140 LSQGWMYMIHQKSA-BIFBXPJCSA-N 480.645 4.041 0 40 JIAB CCOc1ccccc1N(CCCC(=O)N[C@H](CC)c1ccc(OC)c(C)c1)S(C)(=O)=O 260759553 BPPIFPSBCUUUDY-HXUWFJFHSA-N 462.612 4.216 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc(Br)ccc1O 408542984 MOUJOQZNWJSMQS-UHFFFAOYSA-N 498.200 4.444 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408558332 RDCIJVSDHAHPBX-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(I)c1OC 408633908 NFMVHBQROGVLIU-DHDCSXOGSA-N 482.299 4.403 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(Br)ccc3OC)C(=O)O)n[nH]2)c1 408634705 WQTCYKLKRVQUKB-MFOYZWKCSA-N 492.351 4.478 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408657769 JBGHQEDRTKLOBW-FOWTXRPKSA-N 486.568 4.272 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(I)cc3)C(=O)[C@H]2C1 408676443 DBTUFKIPYRQOQY-WMZOPIPTSA-N 486.309 4.389 0 40 JIAB COC(=O)COc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1I 408822262 LJSLTMQBYOAFSO-YBEGLDIGSA-N 495.294 4.084 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409138688 GPCDLAXGMANWKW-INIZCTEOSA-N 455.559 4.276 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 409212112 OYVYVEHCTFLLEO-RDPIHGLISA-N 498.557 4.091 0 40 JIAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 409230478 YRPSSDXJUDDFKO-UHFFFAOYSA-N 458.241 4.365 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 409348569 OTVAOPKPTRYXMV-UHFFFAOYSA-N 494.194 4.029 0 40 JIAB Cc1cc(O)nc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)ccc12 604419731 XOTNYXWFDANYJC-AREMUKBSSA-N 478.508 4.392 0 40 JIAB Cc1cccc(CN2CCC3(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)c1 643581473 DSNMWKJTFLUJLC-NOZRDPDXSA-N 471.686 4.203 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc(OC)c1OC 873203 OIALYBFXADGOQV-UHFFFAOYSA-N 464.547 4.392 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(OC)cc3)cc2c1 879439 RMCXNQNXUXZZBG-QFIPXVFZSA-N 467.591 4.313 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C[C@H]2CCCO2)cc1 895598 JQWZMESJKQXZMU-OAQYLSRUSA-N 497.617 4.322 0 40 JIAB COc1cc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc(OC)c1 1346509 BUCFTDNMBIMNQQ-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB COc1cccc(OC)c1C(=O)N1CCN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CC1 1377051 DHUWNPXYDMPKRC-UHFFFAOYSA-N 478.618 4.427 0 40 JIAB CCCOc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC 2447899 BGYODJZKAUAYEM-UYRXBGFRSA-N 486.391 4.316 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)C(C)C)c1 3351826 CEXGUVZGDPKWOT-QFIPXVFZSA-N 499.589 4.238 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)CC(=O)Nc3c(C)cccc3C)cc2)cc1 3415648 KKOUJFULZDFGJB-UHFFFAOYSA-N 474.561 4.073 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)Cc2coc3cc4c(cc23)CCC4)cc1OCC 3417092 VGCCFLCOWTZYQE-UHFFFAOYSA-N 450.535 4.359 0 40 JIAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]12)C1CCCC1 8296708 CUSYZOKZYQVLBI-SFTDATJTSA-N 471.479 4.214 0 40 JIAB biogenic,in-vitro CC[C@H](Sc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)C(=O)NC1CCCCC1 8588211 BBMAQTWUZSTJIM-SFHVURJKSA-N 472.014 4.208 0 40 JIAB COc1ccccc1C(=O)N1CCN(c2nc(C)c3c(n2)C[C@H](c2ccc(Cl)cc2)CC3=O)CC1 8758900 VQALWMHZDAIULX-IBGZPJMESA-N 490.991 4.322 0 40 JIAB COc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)c(OC)c1 8831443 MKEDWZWLXPWXPQ-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc1OC 8843617 XKRAWZOATVXUNG-HXUWFJFHSA-N 474.355 4.350 0 40 JIAB C[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9056392 KQIYHQORGHFCHT-OAHLLOKOSA-N 489.648 4.186 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCCCc3ccccc3)N(c3ccc(Br)cc3)[C@H]2C1 9061318 ZSLLUHHUIBGTQS-OALUTQOASA-N 465.438 4.157 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N1CCc2ccccc21 9083334 UWZVUAXEFRWUEN-GOSISDBHSA-N 493.585 4.038 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)NC[C@H]1COc2ccccc2O1 9222851 JVMHNRHPOGUTBW-SFHVURJKSA-N 484.647 4.484 0 40 JIAB C[C@H](c1ccccc1)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9314402 OXGIMRSAMANPOO-GOSISDBHSA-N 466.559 4.482 0 40 JIAB Cc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1Cl 9519691 OSUUNSKFZQXACV-UHFFFAOYSA-N 488.009 4.028 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4cccc(C)c4)ccc32)cc1 9569265 NGNDUSNLNJSOOW-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 9601435 IVNLKKMFAJHCOE-HSZRJFAPSA-N 489.503 4.369 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9630991 LQUFHBHZSKSHMN-SFHVURJKSA-N 481.570 4.451 0 40 JIAB COc1cc(CN(C)C(=O)c2ccc(CS(C)(=O)=O)cc2)ccc1OCc1ccccc1 9670180 GXFNQEOVEUNIMF-UHFFFAOYSA-N 453.560 4.091 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)Cc3c(Cl)cccc3Cl)nc(N)c2c1C 9745517 SLIIEOJYYFASQN-UHFFFAOYSA-N 454.335 4.351 0 40 JIAB COc1ccc(CN2C(=S)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 9762223 ZDNALWXSLMBFPB-HSZRJFAPSA-N 475.570 4.235 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)cs2)cc1 9783034 LTCAPPGAMBWSKN-UHFFFAOYSA-N 466.588 4.446 0 40 JIAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9796450 FXQLTKZCRPCKFV-JOCHJYFZSA-N 453.542 4.263 0 40 JIAB COc1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccco2)cc1Cl 9834819 UGWWTWAPTXNDAK-XMMPIXPASA-N 465.893 4.059 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)cc1 9934049 OYMAZNZLPALKRP-JOCHJYFZSA-N 463.534 4.280 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)c(C)c2)cc1 9972049 RSYIAXNUEPDWRU-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)Nc1ccccc1C(=O)NC(C)C 10315084 GETFPYCTUGZPEK-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C)nc2c1cnn2C(C)C 10963356 BLWKOSTXYDRJIT-UHFFFAOYSA-N 485.610 4.146 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1 12536593 SKMQQSOETWLZLX-OAQYLSRUSA-N 494.617 4.288 0 40 JIAB CC1=NN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)[C@@](O)(C(F)(F)F)C1 12624031 AIXQGOYFDXZJAK-NRFANRHFSA-N 475.496 4.194 0 40 JIAB O=C(NC1CCCC1)C(=O)N(c1cnc2ccccc2c1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 12641167 LWFPHQHINMXXFE-AREMUKBSSA-N 496.567 4.277 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12676248 XMSUXXNQEYXJQO-XMMPIXPASA-N 474.598 4.379 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3sc(-c4ccc(OC)c(OC)c4)nc3C)CC2)cc1F 12866163 GKGPIBGCJAKOOT-UHFFFAOYSA-N 485.581 4.241 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)c3cccc(N4C(=O)[C@@H]5Cc6ccccc6CN5C4=O)c3)c2c1 12899148 FFAJITQPKKWUFR-SANMLTNESA-N 494.551 4.043 0 40 JIAB biogenic COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(F)cc3F)c2)cc1 12926912 CUEYUZWLNIXGKE-OAHLLOKOSA-N 460.502 4.290 0 40 JIAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1 12926916 DPYFOQFDHVTSDP-INIZCTEOSA-N 454.514 4.026 0 40 JIAB CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495447 UVFHVAVAUPLECC-LOSJGSFVSA-N 486.620 4.198 0 40 JIAB Cc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498540 YKUFYAJXDLKIAY-LADGPHEKSA-N 464.614 4.144 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1OC 13502226 UYDWIDQMGQCCKU-VWLOTQADSA-N 474.561 4.331 0 40 JIAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)C1 13579610 QQSDWZOXOVKGLC-BKFIETJDSA-N 472.589 4.046 0 40 JIAB COc1cccc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 13913958 QJLSRRSUMLUFMA-UHFFFAOYSA-N 494.595 4.471 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1 14161329 JKHAGQQEAMQIIJ-UHFFFAOYSA-N 489.645 4.238 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)cc2)cc1 15771508 RAZVYQVICCUCNP-UHFFFAOYSA-N 492.557 4.282 0 40 JIAB CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 16042342 MSTUCCGMKFWQFW-LJQANCHMSA-N 455.532 4.363 0 40 JIAB biogenic CCCCOc1ccc(C(=O)Nc2cc(C(=O)OCC)ccc2N2CCN(CC)CC2)cc1 16639218 RKNNMYBDEDOFPU-UHFFFAOYSA-N 453.583 4.436 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1cccs1 16700050 CVTPKGFLLPFLJI-PRWBYUBPSA-N 496.997 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cn2)cc1C 16842105 CIFIKCPQQCNEPJ-UHFFFAOYSA-N 469.994 4.147 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(SC)cc3)CC2)cc1C 20018393 IUIPIQNWHRLCDW-SFHVURJKSA-N 476.664 4.394 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 20108617 NCDFKSQDAHGXRG-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1cc(Cl)cc(Cl)c1 20237219 PLHGUXZAXZALRI-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1OC 20458084 BACCYXKFQVCFBH-MRXNPFEDSA-N 481.014 4.269 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20458108 AJJSIHMDIVHEDX-IBGZPJMESA-N 482.602 4.339 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 20802567 DSJKFMZWPKZIDY-MOPGFXCFSA-N 462.333 4.105 0 40 JIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CC1 22298870 CRKDQAFCZHYHBJ-CQSZACIVSA-N 450.486 4.151 0 40 JIAB C[C@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 22417583 GVCFKHGNVYBQJL-CQSZACIVSA-N 450.532 4.338 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(Cc4ccc(Cl)cc4)CC3)nc12 22918084 XPPCGCDMJSICCK-UHFFFAOYSA-N 483.041 4.019 0 40 JIAB O=S(=O)(c1ccccc1F)N1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1 23408319 VVQWRLCLUZYPLP-UHFFFAOYSA-N 451.976 4.109 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 23660126 VVOTYNLMYOBNJO-UHFFFAOYSA-N 468.561 4.360 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Cl)N1CCCC1 23980726 FJCKIFJIDGQLSF-FGZHOGPDSA-N 490.069 4.153 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3)n2)c(F)c1 24842360 ZSAZLSCIXLMVQQ-FQEVSTJZSA-N 452.511 4.151 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 27383862 RMKAOFIZAQWAKS-KRWDZBQOSA-N 481.574 4.277 0 40 JIAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN[C@@H](c2ccccc2)c2ccccn2)c2ccccc2N1 29119791 GMBVMPKSKKXYBB-OFNKIYASSA-N 454.452 4.067 0 40 JIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)C1=O 32724127 FBFQIEFRHQZVDR-AREMUKBSSA-N 497.617 4.296 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@@H]1CCCN(C(=O)c2cccs2)C1 32759917 IDMZVTBZWHFSER-OAHLLOKOSA-N 455.561 4.134 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c1C 33087718 JOBTXZIYFXWMKR-IBGZPJMESA-N 499.658 4.300 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 33438933 XWHMAKOQUMXODU-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB CCOc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3sccc32)n1 48987522 VDNNKWDQAAVQOS-UHFFFAOYSA-N 474.542 4.078 0 40 JIAB CCN(CC)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccco1 58082743 CFPSLOAUZKVCKI-HXUWFJFHSA-N 482.046 4.311 0 40 JIAB COc1cc(NC(=O)CCc2nnc(-c3ccc(C)cc3)o2)ccc1NC(=O)c1cccnc1 71843079 NJBPEONZKVVLTA-UHFFFAOYSA-N 457.490 4.272 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CN2CCC[C@@H]2[C@@H]2CCCN(Cc3ccccc3)C2)CC1 109050693 YJRMUQWVGCWAGH-IXCJQBJRSA-N 488.676 4.240 0 40 JIAB CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)ccc1O 166170592 YWJHESKSYSRDKZ-DBXPASCUSA-N 480.589 4.423 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223594947 BIIXZNHBGGMAJA-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 223932240 VOHKXTQXDJMUIZ-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 223961008 MFQIXEFBGGSOBO-BJKOFHAPSA-N 454.559 4.403 0 40 JIAB COc1ccc(CN(C(=O)CCCOc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224065133 RVPIUQXZYOXOOJ-HXUWFJFHSA-N 468.594 4.339 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC(C)(C)C 224088170 AGHURSHHYRAKJX-MRXNPFEDSA-N 477.399 4.169 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 224529552 YJNMCCXSJMNXDC-DEOSSOPVSA-N 471.667 4.150 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669181 HGWUIZGOPBZLPL-UHFFFAOYSA-N 483.678 4.332 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)CN2S(=O)(=O)c1ccccc1 224883515 PBLFSJUISPAGGP-OAQYLSRUSA-N 492.475 4.489 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C(C)(C)C)cc1 225462838 RIKOSNMLANBXCX-INIZCTEOSA-N 461.400 4.289 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(F)cc1 225517320 SOHIPCJGJVIWJL-XMMPIXPASA-N 450.579 4.445 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)Cc1cccc(Br)c1 225623841 ATYYJWKITLDLBP-UHFFFAOYSA-N 465.145 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C(C)(C)C)ccc2O3)cc1OC 225818884 DYFRNOPQKAQFCF-UHFFFAOYSA-N 473.591 4.190 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225870934 WTOYYJCSFPLEJM-INIZCTEOSA-N 486.977 4.373 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3Cc4ccccc4C3)n2)o1 225915891 CVLUJKNXMXNWTL-UHFFFAOYSA-N 475.603 4.326 0 40 JIAB S=C(Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCCCC1 226009834 GMRFPCUVDGXVJZ-UHFFFAOYSA-N 479.698 4.413 0 40 JIAB CC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccccc1)CN2Cc1cc(C(C)(C)C)ccc1OCC(=O)O 257221930 DRENKCKSLLVZDZ-UBFVSLLYSA-N 464.606 4.284 0 40 JIAB COc1ccccc1[C@H]1CN(C(=O)c2ccc(C)c(NCc3cccnc3)c2)CCN1C(C)=O 257250302 JLYZYLKNKVEJEX-RUZDIDTESA-N 458.562 4.056 0 40 JIAB COCCN1CC[C@H](CNC(=O)C2(Cc3cccc(-c4cc(C)cc(C)c4)c3)CCOCC2)C1 257300205 RTIVTXAMDZAZAV-RUZDIDTESA-N 464.650 4.394 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NC1CCCCCC1 408625928 UPSAIOSPKLJVCD-UHFFFAOYSA-N 477.026 4.305 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c1 408706131 VRLRSXUBCIUODJ-UHFFFAOYSA-N 457.365 4.390 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC 409200730 JYLVTHOJSBYORV-OVCLIPMQSA-N 472.357 4.092 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 409313232 IGMGGTBXRADYBS-UHFFFAOYSA-N 490.940 4.408 0 40 JIAB O=C(Cn1c(-c2ccccc2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc2c(c1)OCO2 409368309 XHPZPWMOQMYBIU-UHFFFAOYSA-N 459.527 4.371 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 409378988 UADGLEUOZSHFMN-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 503175742 MWWYSCQAJFBQDA-AFKAXWQMSA-N 480.564 4.433 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1ccc(F)c(F)c1)CC2 643581532 LHHOSQRZLPVJDD-YKSBVNFPSA-N 493.639 4.173 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4cccs4)nn32)c(OC)c1 645575 GEDHCCCKYLFTCX-NRFANRHFSA-N 474.546 4.346 0 40 JIAB Cc1cc(I)ccc1NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 861967 MPLMDYDVNGQWNM-GOSISDBHSA-N 464.303 4.339 0 40 JIAB COc1cc(-c2noc([C@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)cc(OC)c1OC 1364133 PRPUBTZDOXSSTD-AWEZNQCLSA-N 457.914 4.436 0 40 JIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1 2100484 DBUXXLWNDUYMCQ-GVCORALISA-N 455.551 4.230 0 40 JIAB biogenic CCOC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 2315452 SDJXLEGTYOSPQQ-KRWDZBQOSA-N 498.630 4.156 0 40 JIAB CNC(=O)c1c(NC(=O)c2sc(=S)n(-c3ccc(OC)cc3)c2N)sc2c1CCCC2 2344516 PCKNNWLHMMPNTC-UHFFFAOYSA-N 474.633 4.411 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NCCC(C)C)c3nc4ccccc4nc32)cc1OC 2397238 ATMGYUBEIOVOFB-UHFFFAOYSA-N 461.566 4.203 0 40 JIAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 2629326 GZSGVNULAJWNLD-NEPJUHHUSA-N 467.378 4.425 0 40 JIAB COc1cc(Cl)ccc1NC(=O)COc1ccccc1C(=O)N1CCN(c2ccc(O)cc2)CC1 4058100 QHCULGKRZGLOSG-UHFFFAOYSA-N 495.963 4.034 0 40 JIAB aggregator O=C(O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 8718245 NXJSDQCBKDTPTG-IBGZPJMESA-N 493.368 4.220 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC[C@@H](C)c1ccccc1 8824971 MCURPGGLXBFJBO-KUHUBIRLSA-N 475.463 4.313 0 40 JIAB CN1CCc2c(OCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)cccc2C1=O 8855232 YMMHRANYIBCBQH-NRFANRHFSA-N 463.534 4.272 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)s1 8861066 LZQYREFCEKPVFT-UHFFFAOYSA-N 481.584 4.242 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)cc1F 9052841 NPXXWZDMDGKERI-KRWDZBQOSA-N 486.565 4.155 0 40 JIAB Cc1ccc(C)c(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9088575 ZEENKUULTOMLLZ-UHFFFAOYSA-N 468.344 4.266 0 40 JIAB CC(C)(C)C(=O)COC(=O)CCN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9094722 OKJIYEGHTAMQQL-UHFFFAOYSA-N 455.121 4.445 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccc(OC)c2)cc1 9287961 CFDBDHNMENMCAZ-DEOSSOPVSA-N 489.528 4.079 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)c(C)c2)cc1 9356504 WWNZWLIGQRDTJL-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4cc(F)ccc4F)C3=O)[C@@H](c3ccco3)C2)cc1 9375964 VFMBBECVTQYXFQ-RLWLMLJZSA-N 492.482 4.011 0 40 JIAB Nc1cc(OC(=O)c2ccc(-c3ccccc3)cc2)nn1S(=O)(=O)c1ccc(Br)cc1 9391802 ZMZOCGNRTCBQIP-UHFFFAOYSA-N 498.358 4.351 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 9468644 ZRZYOZNFBXSMIX-INIZCTEOSA-N 497.024 4.377 0 40 JIAB CCc1nn2c(=O)cc(COC(=O)c3oc4ccccc4c3COc3ccccc3)nc2s1 9477903 WJHQNMSAJXUGTJ-UHFFFAOYSA-N 461.499 4.396 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9497061 NMBJTRLGOQMOAM-MUUNZHRXSA-N 455.558 4.088 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)cc2)cs1 9579902 ONVVTWHTBPAAIN-NDEPHWFRSA-N 498.608 4.398 0 40 JIAB CC(C)n1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21 9591828 CGUJPZGJPJWSDX-UHFFFAOYSA-N 458.609 4.133 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(I)c1 9629353 PMFMMYJXJZPJSM-UHFFFAOYSA-N 478.359 4.224 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)CNC(=O)c2sc3ccccc3c2Cl)CC1 9670649 ZLQOQRDBQBOZQX-UHFFFAOYSA-N 457.983 4.032 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3C3CCCC3)cc2)cc1 9713731 PLFWBUKPTIHPRY-UHFFFAOYSA-N 466.567 4.170 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc1=O)CCC2 9745992 BOTIWNQXQXPSJD-UHFFFAOYSA-N 482.572 4.214 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(C)cc3c2=O)cc1 9857288 OYHYRYZRRKXKPD-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N1CCN(c2ccc(F)cc2)CC1 9950560 ZEXKEXMXQYFYSV-UHFFFAOYSA-N 477.565 4.166 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)nnc1-c1ccc(F)cc1 9951709 JAYGKUDIPZXGEE-UHFFFAOYSA-N 489.576 4.325 0 40 JIAB Cc1ccc2oc(C(=O)N(Cc3ccc(Br)o3)[C@@H]3CCS(=O)(=O)C3)c(C)c2c1 11914206 AOWVSJNJXDDQGC-CQSZACIVSA-N 466.353 4.235 0 40 JIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NC3CCCC3)[nH]2)cc1 12112513 MIJCAZRIMIYGJN-UHFFFAOYSA-N 455.605 4.369 0 40 JIAB C[C@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1nc(-c2ccccc2)cs1 12425147 FWGOVFDDQBCDRX-UGSOOPFHSA-N 453.545 4.183 0 40 JIAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(Cl)cc2)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1 12437520 WNZIGFFAVXKEGX-OAQYLSRUSA-N 476.982 4.108 0 40 JIAB Cc1[nH]c(SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)nc1Cc1ccccc1 12530805 AOSVAWSRLQLVRG-UHFFFAOYSA-N 479.631 4.486 0 40 JIAB CCCc1cc(=O)[nH]c(S[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1 12566773 SOLQZYICZRIZGJ-IBGZPJMESA-N 464.012 4.188 0 40 JIAB Cn1c(C[C@@H](NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)nc2ccccc21 12628732 QGJKQNVCGWXLOA-HXUWFJFHSA-N 469.513 4.283 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12735620 DEAYGSURVICOAR-LJQANCHMSA-N 495.576 4.426 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1 12877034 YOYXMTNMCUXNLI-UHFFFAOYSA-N 496.511 4.183 0 40 JIAB Cc1ccc(C)c([C@@H](C)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 12986758 IIAYBVLLTXPWDL-QGZVFWFLSA-N 450.004 4.031 0 40 JIAB COc1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc(OC)c1Br 12992973 ITGNLVWBLQYMQU-UHFFFAOYSA-N 478.368 4.165 0 40 JIAB C[C@H](OC(=O)c1ccccc1OCC(=O)Nc1ccc(Br)cc1)C(=O)NC1CCCC1 13038065 BCSOKZZLDFFSPA-HNNXBMFYSA-N 489.366 4.071 0 40 JIAB C[C@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccccc1Br 13120747 SYIPPWZPDYGDGF-NSHDSACASA-N 453.387 4.475 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1C 13145449 JDOCRTFFKJUBJN-UHFFFAOYSA-N 473.378 4.128 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501803 QCWMDLQTVVYKDB-QHCPKHFHSA-N 494.617 4.252 0 40 JIAB COc1cccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)c1OC 13503827 SKXNMMUPXCPHHN-DEOSSOPVSA-N 462.598 4.107 0 40 JIAB C[C@@H]1c2cc3c(cc2CCN1[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)OCCCO3 13576974 GRPZIRYHAHMQKL-AUUYWEPGSA-N 460.452 4.118 0 40 JIAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccco2)C1=O)c1ccccc1Cl 13653897 AIQQNTKKLQHPIU-OAQYLSRUSA-N 461.827 4.411 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13679245 ONCQZBASOVLCAJ-KRWDZBQOSA-N 455.407 4.160 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1C 16283065 XJBSMNGSYVFMSV-UHFFFAOYSA-N 486.977 4.147 0 40 JIAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1 16751585 UFHNLIHBCQGYRC-UHFFFAOYSA-N 469.906 4.153 0 40 JIAB Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)c2ccccc2Br)c1 17144118 HJOIYQPKAKLSNR-UHFFFAOYSA-N 453.271 4.243 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 18197891 OUBUDDWFDYMMBE-UHFFFAOYSA-N 452.576 4.003 0 40 JIAB CCOc1ccc(-n2c(S[C@H](C)C(=O)NC)nnc2-c2ccc(Br)cc2)cc1 19296660 JOGGVSQOHNKYHN-CYBMUJFWSA-N 461.385 4.322 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(C3CCCCC3)c3nc4ccccc4n32)cc1 19817415 UHKHRRSGXAJRHL-JOCHJYFZSA-N 460.534 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccccc2)cc1C 20013827 WTIXEHPTARKMGK-RUZDIDTESA-N 478.614 4.388 0 40 JIAB COc1ccc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)cc1 20716584 YJHMJNVMSAJYEJ-UHFFFAOYSA-N 462.307 4.175 0 40 JIAB C[C@@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)Nc1cccc(S(N)(=O)=O)c1 21604478 UXDKZHGOCJUSIU-GFCCVEGCSA-N 488.591 4.264 0 40 JIAB COc1cc(C(=O)NCCC(C)C)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254158 BMSJFMCSIVZWFC-UHFFFAOYSA-N 469.003 4.099 0 40 JIAB CC[C@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255583 WGHDXKNCPYDQCU-RBBKRZOGSA-N 496.633 4.273 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 22276918 HUJPSGKCYGFJRN-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22309005 UQXLPGHHYNGAKN-HSZRJFAPSA-N 456.539 4.297 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2)cc1OC 22364353 BTFOKCKDXMFICL-QHCPKHFHSA-N 480.586 4.093 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)Nc2ccc(N(C)C)nc2)cc1 22420916 SGHZVXUGFISXPW-DEOSSOPVSA-N 471.561 4.253 0 40 JIAB COc1cccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)c1 22609895 XRBJHPZGKGFOBT-LJQANCHMSA-N 455.971 4.070 0 40 JIAB O=C(CN1CCC(c2nc3ccccc3s2)CC1)Nc1cc(Cl)ccc1-n1cncn1 25398601 FSOQFXDVEPLYAJ-UHFFFAOYSA-N 452.971 4.349 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 25777970 PGNHFUJKIZRTBM-HXUWFJFHSA-N 490.050 4.186 0 40 JIAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)/C=C/c1ccc(OC)cc1 26688503 BHADMLJVCYETTM-CQLKWFSRSA-N 485.540 4.490 0 40 JIAB Cc1ccc(-n2ccc(=O)c(C(=O)NC[C@H](c3cccs3)N3CCCCCC3)n2)cc1C 28292792 IQSCEVUHIHNWQP-OAQYLSRUSA-N 450.608 4.258 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3cccc(C)c3n2)c1 33067932 YGMXYAZIVPPXGR-UHFFFAOYSA-N 472.501 4.321 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)NCc3ccccc3Cl)nnc12 33255042 IGBNOUBLUCPOLT-UHFFFAOYSA-N 476.389 4.170 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 33668946 IJWIWQGRSCPTRU-ZDUSSCGKSA-N 461.950 4.138 0 40 JIAB COc1ccc(-n2nc(-c3nc(-c4cc(OC)cc(OC)c4)no3)c3ccccc3c2=O)cc1 38486934 JVGWLKJDGURYGN-UHFFFAOYSA-N 456.458 4.129 0 40 JIAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N(CC)CC)c12 39556286 CUMDLQDGVZCGSX-JCMHNJIXSA-N 460.603 4.334 0 40 JIAB CC(=O)N1CCCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)CC1 40018023 WIKSNHVUVPNUBH-HHHXNRCGSA-N 454.574 4.072 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 40032905 DFFDEEYBHIQBEB-GTWFGUSFSA-N 468.553 4.466 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 41024917 QTJRHKYETCFHKH-LJQANCHMSA-N 473.982 4.197 0 40 JIAB O=C(c1ccco1)N1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccccc2)CC1 44974540 UDGUJNCKPKOUIB-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)Nc3c(C)cnn3Cc3cc(F)ccc3F)cc2C1=O 58030903 ZYFXZSJYQLLSKS-UHFFFAOYSA-N 452.461 4.166 0 40 JIAB CC(=O)Nc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 62581042 ICQDXWDPPIZMGJ-UHFFFAOYSA-N 478.014 4.263 0 40 JIAB COc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(C)cc4)no3)c2NC(C)=O)cc1 62728210 OQOWKZGJWCGWLF-UHFFFAOYSA-N 492.561 4.236 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1ccc(Cl)cc1F 67207157 ZELYWJZJRHLTPB-UHFFFAOYSA-N 478.332 4.358 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318091 JQUILYFFAMOAHA-UHFFFAOYSA-N 467.485 4.151 0 40 JIAB Nc1nc(N)nc(CSC2=N/C(=C/c3ccc(Cl)c(Cl)c3)C(=O)N2c2ccccc2F)n1 96887757 VAGJMEWABNWNBY-RIYZIHGNSA-N 490.351 4.159 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C1=O 106752605 SKCUNROFXXGAAV-ZDLGFXPLSA-N 492.347 4.246 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222570088 GGZXPCYOVLXDPH-HNNXBMFYSA-N 467.791 4.261 0 40 JIAB COc1cccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccc(C)cc2)c1 222595499 QDBRXCDKUYGAIU-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 222679144 CPHHDIADARNJQL-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NC(C)(C)C)c1 222811624 FEJMJEGLXNPUBE-INIZCTEOSA-N 462.974 4.068 0 40 JIAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223066318 ZNJZZLNYOXXYCF-HHHXNRCGSA-N 458.602 4.412 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1 223187532 MNJVFHOILBRFPL-STZFKDTASA-N 474.542 4.202 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCC1=CCCCC1 223485169 IZUWRTWGCRFOHS-UHFFFAOYSA-N 463.397 4.261 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 223518012 RMADSRWCLNKYLU-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 223651140 AVOIRXUCPKUIED-QHCPKHFHSA-N 452.595 4.423 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(C)cc2)cc1 223731669 XVQVNACOXSSFRH-UHFFFAOYSA-N 484.643 4.245 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)c1cccc(Cl)c1 223735717 JAJFAZRRLOBBQT-UHFFFAOYSA-N 450.973 4.043 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223800645 NWWIESHEKKYALG-INIZCTEOSA-N 472.529 4.179 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccc(C)cc3)ccc21 225081873 BYEIAKQXFMIYRI-UHFFFAOYSA-N 499.589 4.364 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2F)s1)c1ccccc1Cl 225334008 ZOXUCLCQQUEXHK-UHFFFAOYSA-N 491.751 4.146 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-n1cnnc1 225338408 QVAXRTMVYAOGIZ-ZEQRLZLVSA-N 473.606 4.367 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)s1 225622835 GMSZGEAJHNUTJH-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1 225926398 LZHOOSSBKZUOTC-UHFFFAOYSA-N 454.636 4.185 0 40 JIAB COC(=O)c1ccccc1NC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225987779 FKWSKAXZYPBYRY-UHFFFAOYSA-N 472.950 4.133 0 40 JIAB O=C1CCCN1c1ccc(CN2C[C@@H]3CCCCN(C(=O)C4(c5ccccc5)CC4)[C@@H]3C2)cc1 257287190 POWVNWAXOMCTHS-JYFHCDHNSA-N 457.618 4.358 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)cc1)c1ccccc1 408584563 RJZZXPQFSGJKPP-RTWAWAEBSA-N 466.603 4.242 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccccc1 408613226 VWWNDWJYOZLPMW-UHFFFAOYSA-N 468.619 4.284 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 408623412 QNYJKXDQTYCHQR-UHFFFAOYSA-N 451.759 4.056 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3C)C(=O)[C@H]2C1 408638363 BZYFNOPFNXYEFL-HSQYWUDLSA-N 492.959 4.453 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc(F)cc1 408664480 SSSLZGLTAZHPTO-PJYWLYPCSA-N 495.337 4.357 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5C)C4)c3)C(=O)[C@H]2C1 408667100 QBONLKYDNRGWAV-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409093682 AHIFIFRUERQVPV-CIAFOILYSA-N 499.541 4.350 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 409268040 XVSKKMPRJFXSCR-HHHXNRCGSA-N 489.597 4.089 0 40 JIAB CCCCc1ccc2[nH]cc(CCN/C(C)=C3/C(=O)NC(=O)N(c4ccccc4F)C3=O)c2c1 575443709 IWEJCSPJTUHEAU-KQWNVCNZSA-N 462.525 4.339 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cccn1 585274905 RDDKBAQRENKWOJ-UHFFFAOYSA-N 465.594 4.075 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)OC(C)(C)C)c1 1075999188 PQGLHAXJRHUJJK-OAQYLSRUSA-N 450.539 4.211 0 40 JIAB biogenic O=C(N[C@H]1CC[C@H](CO)CC1)c1cnn(-c2ncc(C(F)(F)F)cc2Cl)c1C(F)F 1150744130 PIWDHPKEHALQFY-HOMQSWHASA-N 452.811 4.158 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl 3027655 WFIOJKHXCUPPHH-UHFFFAOYSA-N 453.281 4.459 0 40 JIAB O=c1c2cc3c(=O)n(-c4ccc5ccccc5c4)c(=O)c3cc2c(=O)n1-c1ccc2ccccc2c1 3144427 DEPDXPOJGCSGKD-UHFFFAOYSA-N 468.468 4.197 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1C 8383552 ZSHXWHBEYBEQKU-IBGZPJMESA-N 477.538 4.363 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 8613989 KVGXIQVITOSXFZ-UHFFFAOYSA-N 456.951 4.030 0 40 JIAB aggregator O=C1c2ccccc2C(=O)N1CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 8826382 MYNGGGWDBAYOLM-UHFFFAOYSA-N 456.483 4.009 0 40 JIAB COc1ccc(CCNC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)cc1OC 8844310 AVSDAFFSKSCMBW-UHFFFAOYSA-N 469.541 4.104 0 40 JIAB biogenic CCOC(=O)C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccccc1Cl 8869859 YETSFNAMGSRZAE-JKIFEVAISA-N 463.880 4.362 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1 8879024 IFWALWNFRCZRFU-JYFHCDHNSA-N 474.557 4.145 0 40 JIAB biogenic CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1[C@H]1CCCC[C@H]1C 9053620 MBZVCMMOGLRTPW-LEOXJPRUSA-N 477.634 4.500 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1 9209128 CBFZEIWKRTWXGR-OAQYLSRUSA-N 454.552 4.474 0 40 JIAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccccc2)cc1 9238459 GJAXJCJRWKSWMP-PKTZIBPZSA-N 471.586 4.419 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)C[C@H](C)CC3)cc1 9446335 ZXMOTMRRDWMPKA-OAHLLOKOSA-N 477.652 4.035 0 40 JIAB O=C(NCc1ccccc1)c1c(O)nc2c(Br)cc(Br)cc2c1O 9448209 BQKPWGCRUFYKNL-UHFFFAOYSA-N 452.102 4.101 0 40 JIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1)Cc1cnn(Cc2ccccc2)c1 9514437 QMSXAYYPVNYFAL-UHFFFAOYSA-N 471.536 4.393 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 9642310 PZBOFEKMGYWLEP-NSHDSACASA-N 483.739 4.024 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9666364 KXRVMIYKTPNSPD-HSZRJFAPSA-N 481.643 4.066 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC 9669993 ZUGHDWJVHPOHFK-LSDHHAIUSA-N 460.625 4.336 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1 9723195 TWBMYYNMENKXHL-LJQANCHMSA-N 479.602 4.114 0 40 JIAB O=C(CSc1nncn1-c1ccccc1F)Nc1ccccc1C(=O)NCc1ccccc1 9730160 WEPFTTSTCVXDBP-UHFFFAOYSA-N 461.522 4.067 0 40 JIAB CC(C)CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(oc3ccccc32)c1=O 9751516 CGWVMGSGVUOGCE-UHFFFAOYSA-N 479.558 4.326 0 40 JIAB COc1ccc(Cn2nnnc2SCc2csc(N(C(C)=O)c3ccccc3F)n2)cc1 9862273 NJIXNVJWEPZPID-UHFFFAOYSA-N 470.555 4.303 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCc3ccccc3)c12 11696129 AYUNQBOXPUDUBW-JOCHJYFZSA-N 488.613 4.129 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 12713795 YAQJMDBBUIPLKA-XMMPIXPASA-N 459.525 4.260 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@H](NC(=O)c3ccccc3Cl)C(C)C)CC2)cc1 12740953 GRVZNQPZUAJNDH-JOCHJYFZSA-N 456.970 4.225 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O 12755001 DDYRKECBJCLAJB-UHFFFAOYSA-N 477.586 4.499 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 12780084 GLEYTQKFAGTSBH-XMMPIXPASA-N 456.608 4.076 0 40 JIAB Cc1cc(C(=O)COc2ccc(Br)cc2Cl)c(C)n1[C@H]1CCS(=O)(=O)C1 12790845 AXGBNBBTHMBNOU-AWEZNQCLSA-N 460.777 4.142 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12794143 VIKZKGRNVLVKBI-GOSISDBHSA-N 465.497 4.168 0 40 JIAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccc(C(F)(F)F)cc1 12861329 QPHLXKHZSARAMB-UHFFFAOYSA-N 467.538 4.432 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1 12862407 IPPKKQGNLCPCSW-UHFFFAOYSA-N 489.597 4.298 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)ccc1Cl 12979705 KKALQEHHDNOHIG-UHFFFAOYSA-N 472.876 4.047 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504772 CXBLQCIAKQWJDN-XMMPIXPASA-N 464.495 4.050 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccccc1C 13505725 MCGKFHCQCHEXQE-RUZDIDTESA-N 468.598 4.439 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 13686853 ZIRVRRUBQOLQNV-GOSISDBHSA-N 455.514 4.193 0 40 JIAB NC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 13811097 VUDBRRRYACQNPY-SFHLNBCPSA-N 482.323 4.143 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)NC2CCCCC2)cc1Cl 14608531 PHTMUVJMXARELQ-PWRODBHTSA-N 461.006 4.131 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)C1 16753725 VIWWKUNYYUOVTA-CQSZACIVSA-N 460.939 4.119 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 18154992 XHEOXXFOYAAWFL-UHFFFAOYSA-N 482.558 4.195 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 18211069 OGAOLOLMINWSED-VABKMULXSA-N 460.461 4.054 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 20041195 FJAQXUXPRZDENP-JOCHJYFZSA-N 452.576 4.466 0 40 JIAB Cc1c(C(N)=O)sc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)c1C(=O)OC(C)C 20294898 WUMIZCHEAOLLDA-UHFFFAOYSA-N 479.602 4.362 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573963 LPKBNQPEJRJSLF-AREMUKBSSA-N 475.545 4.306 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cc(C)ccc3n2)c1 21100501 BDGVCHPOYULNEF-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCC12CC3CC(CC(C3)C1)C2 21865966 CRNOPIPHCAXXMD-UHFFFAOYSA-N 479.543 4.193 0 40 JIAB COc1ccc(OCCN2CCN([C@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 22799040 IWWLGGCZAXFZKC-MRXNPFEDSA-N 485.934 4.391 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)c2ccc(Br)s2)c1C 24007732 MIQCCYNFWPFHGK-HNNXBMFYSA-N 451.386 4.387 0 40 JIAB Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 24675858 ZRUYDBPXHXWNGH-UHFFFAOYSA-N 463.481 4.482 0 40 JIAB COc1ccc(-c2nsc(NC(=O)COc3ccc(Br)cc3)n2)cc1OC 27584735 COVWVGAONVQKAH-UHFFFAOYSA-N 450.314 4.002 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4o3)C2)C1=O 31128894 NWYKYFJXRJKFLA-NGOKVRLYSA-N 482.540 4.154 0 40 JIAB Cn1cnnc1-c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 31808280 JBLUGCYFWJRJJL-NRFANRHFSA-N 470.558 4.005 0 40 JIAB Cc1sc2ncn(NC(=O)CCc3nc(-c4cccs4)no3)c(=O)c2c1-c1ccccc1 32819928 GZIHMSWUFRHAPQ-UHFFFAOYSA-N 463.544 4.248 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 34705838 KBUMPJGNBBTNGP-UHFFFAOYSA-N 456.486 4.062 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1C 38753483 ICBGMBBHKDMLQA-UHFFFAOYSA-N 468.506 4.125 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H]2CCCN(c3ccccn3)C2)cs1 40151856 YVIYYGUEFGXARC-SFHVURJKSA-N 466.563 4.191 0 40 JIAB COc1c2c(c(S(=O)(=O)NCC[C@@H](c3ccc(Cl)cc3)C(C)C)c3c1OCO3)CCN(C)C2 40309909 JCGXLNCINKMAGL-GOSISDBHSA-N 495.041 4.173 0 40 JIAB biogenic Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1Cl 40399412 AELDYVMNZUOKQG-AWEZNQCLSA-N 458.305 4.193 0 40 JIAB C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C[C@@H](c2ccccc2)O1 48356255 CFLFOJAWFRFHCS-CYFREDJKSA-N 450.560 4.114 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)cc1 57264311 HUTLRIDAOAGBIH-UHFFFAOYSA-N 469.589 4.199 0 40 JIAB CCOCCOCc1cccc(CNC(=O)C(=O)Nc2ccc(Oc3ccc(Cl)cc3)nc2)c1 62640131 RWSFTBDLKIJXRC-UHFFFAOYSA-N 483.952 4.335 0 40 JIAB CCCc1nn(-c2nc3ccccc3s2)c(O)c1[C@@H]1CC(=O)N(CCc2ccccc2)C1=O 101983703 IMTVVRQIAXVVRY-KRWDZBQOSA-N 460.559 4.225 0 40 JIAB COc1ccccc1C(=O)N[C@@H](CCSC)C(=O)Nc1nc(-c2cccc(F)c2)cs1 105129054 HKACRQZLLJQABD-KRWDZBQOSA-N 459.568 4.448 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2CN2CCCC2=O)c1 222808861 KMNUFIVYQOUFKE-JLPGSUDCSA-N 473.598 4.266 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 222858328 MMVMKXCDERVTAA-FQEVSTJZSA-N 494.613 4.403 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 223253709 NCAQMMZXBAYOLL-JKSUJKDBSA-N 465.363 4.299 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223825834 SMYLYIZMARMWIB-QGZVFWFLSA-N 456.970 4.477 0 40 JIAB C[C@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccc(S(C)(=O)=O)cc1 223861489 HRSWYKJBUSBQFV-AWEZNQCLSA-N 468.413 4.406 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 224466382 LHZLWTPUFDZHTK-OAQYLSRUSA-N 483.392 4.333 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 224532399 KTENVIOYUHEDEP-UHFFFAOYSA-N 492.085 4.497 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1)c1ccc(OC)c(C)c1 224619524 WFGAABALLFWJMJ-QFIPXVFZSA-N 474.623 4.314 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)S(C)(=O)=O)cc1 224770190 NHJQSBQERAFCOU-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 224792026 SQKYPVWHXUKJAX-UHFFFAOYSA-N 492.947 4.238 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224802905 BYNGHUZBHJHNQN-UHFFFAOYSA-N 472.538 4.452 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225333591 DOVLDDATXFDLFQ-QWHCGFSZSA-N 478.920 4.399 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NS(C)(=O)=O 225415350 ZDHIKPHFFZTHOX-OALUTQOASA-N 474.633 4.009 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)c2ccccc2O1 225546792 ZPSRDWWHZHFQCR-LJQANCHMSA-N 450.988 4.305 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553775 ANROCNGVYGZPEI-IERDGZPVSA-N 493.025 4.168 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1 225859420 JCFIOGKGXKXVGY-NRPPHEFGSA-N 498.626 4.199 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)c(OC)cc2nc1O)C[C@H]1CCCO1 253500510 SLARAIJMBJTURQ-TZIWHRDSSA-N 498.628 4.222 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CCC[C@@H](Cc3cn4ccnc4cn3)CC2)cc1 257244419 ILFNOFJIUKHGEG-LJQANCHMSA-N 456.550 4.362 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4cc[nH]c4n3)C2)c1 257306047 SSRFGEDBNNSESG-SFHVURJKSA-N 457.534 4.041 0 40 JIAB O=C(NCCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)c1cccnc1 257319657 VTMMKLUWWWTOMF-HXUWFJFHSA-N 471.483 4.364 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257321832 WDLADBUTTFMTLY-SFHVURJKSA-N 489.498 4.014 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC[C@H](C)C3)n2)cc1 260717683 PAZQMGSUNHWJJU-INIZCTEOSA-N 481.651 4.149 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2ccccc2)cc1Cl 408584343 OKGOGJBABZNDAW-UHFFFAOYSA-N 465.015 4.379 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1 408649486 KYNMPWJAORQXGI-IRXDYDNUSA-N 457.313 4.185 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408655445 HBWQMSKRPWZIOX-CTUHWIOQSA-N 480.520 4.254 0 40 JIAB CCOC(=O)N1CCN(C(=S)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)CC1 408979502 RERKXMFCTDCVON-UHFFFAOYSA-N 475.578 4.091 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3F)C2=O)c1 409099973 SGMVJDNNGMRBBG-HYARGMPZSA-N 459.477 4.245 0 40 JIAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(CCc2ccccc2)C1=O 409218267 ZUAJTEVJVPLAPF-LDADJPATSA-N 476.348 4.280 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccccc1 409388451 IMTKBTKCYYOGBJ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCCN3C(=O)c3cccc(-n4cnnc4)c3)n2)cc1 585262140 HNZUOKVXGAECGI-QFIPXVFZSA-N 456.506 4.144 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3)CCO2)C1=O 643555936 GRRHZYUKDGSLMW-NDEPHWFRSA-N 464.606 4.332 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 633962 GPLCUEGCIFSBMC-WBMJQRKESA-N 470.426 4.090 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc2c1 782719 YQLPAQSUGOHDKN-QHCPKHFHSA-N 458.566 4.211 0 40 JIAB O=C1C(Cl)=C(Nc2cccc(I)c2)C(=O)N1Cc1ccccc1Cl 938208 OGTFVTWGRURJRX-UHFFFAOYSA-N 473.097 4.376 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)N2C1=O 2250046 UDEDYAUDDUXKKX-IFMALSPDSA-N 466.559 4.486 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1 2368959 MDRJIZAQWGKNDI-UHFFFAOYSA-N 451.530 4.348 0 40 JIAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2644619 GEOHOKCMECSDTR-LJQANCHMSA-N 461.703 4.120 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c(C)c1 2691735 KFVWZAITOBHKRV-UHFFFAOYSA-N 482.508 4.368 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3331534 NSSARYLXVKKSOW-WZONZLPQSA-N 456.498 4.211 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1 3363646 BCULEMHKRNILCL-DEOSSOPVSA-N 498.626 4.323 0 40 JIAB COCCNc1nnc(SCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)s1 3430013 NPCOOMBSTRDZSD-UHFFFAOYSA-N 466.592 4.180 0 40 JIAB O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4019528 YSDCQNVXTAGNPT-BZUAXINKSA-N 498.347 4.226 0 40 JIAB O=C(c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4374465 CDPOFXVLELFQGF-KBAYOESNSA-N 498.347 4.226 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1 6153371 HWCOPYMAMRTWLC-UHFFFAOYSA-N 458.902 4.433 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 6227296 NSVNHXLEBVZZHE-YMFQVDJJSA-N 485.030 4.174 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)sc(C)c1C 6548006 CHIFDPLWKANEOY-UHFFFAOYSA-N 477.587 4.152 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1 8915252 MOBWCFHRJLZEBR-GOSISDBHSA-N 454.548 4.307 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21 9016723 RCYVIVJCDRWFCN-UHFFFAOYSA-N 495.558 4.119 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9056152 RJVKHWUENIDEFB-UHFFFAOYSA-N 483.498 4.159 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1-c1ccccc1)C(=O)NCc1ccco1 9056914 AFKAUFZXBBRIHF-INIZCTEOSA-N 452.511 4.375 0 40 JIAB COc1ccc(Nc2ccccc2NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1 9126257 GNGJCUCJDYHGNP-SANMLTNESA-N 458.518 4.153 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl 9190245 OZUVYSCOUWRXNJ-UHFFFAOYSA-N 467.938 4.218 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)c4ccc(Br)o4)cc3C2)cc1 9203687 REUAKTXBWWFIBZ-UHFFFAOYSA-N 475.364 4.350 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9207726 LYFZZRWSBOMMIB-INIZCTEOSA-N 476.562 4.133 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)cc2)CC1 9207836 UVIDGQYZYYISQF-UHFFFAOYSA-N 466.589 4.388 0 40 JIAB CCOc1cc(-c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc(OCC)c1OCC 9274764 CDFKENGLOAOYFI-UHFFFAOYSA-N 487.509 4.211 0 40 JIAB COc1cccc2c1NC(C)(C)c1ss/c(=N\c3ccc(S(=O)(=O)NC(C)=O)cc3)c1-2 9339657 OEPHKHKTFOKMKS-XDOYNYLZSA-N 475.617 4.203 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3cccs3)C2)cc1 9349066 FDURBQAKHFYLBV-HXUWFJFHSA-N 493.607 4.189 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cncn3-c3ccc(F)cc3)c2)cc1 9364724 DIXILZJNLCRUKA-UHFFFAOYSA-N 466.494 4.073 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccc(OC)cc1OC 9508875 ZXSQDDUBCPMFAQ-UHFFFAOYSA-N 460.486 4.151 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 9531108 CSHZHPWQNCBYDG-UHFFFAOYSA-N 455.580 4.019 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1C 9616716 POSSCJOKSLBXRT-UHFFFAOYSA-N 479.602 4.299 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)sc(C(C)=O)c1C 9663018 WLISMSLRMARYNM-UHFFFAOYSA-N 486.619 4.369 0 40 JIAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 9670241 CFTVUUWEXJLVSQ-SFHVURJKSA-N 466.607 4.153 0 40 JIAB COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)cc2OC)c1 9712809 WOTGYFLMLAVBTL-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 9730410 FWHVTPVVZINXDD-XDHUDOTRSA-N 499.589 4.450 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9868578 JZMDGPMMERMTGN-QFIPXVFZSA-N 464.543 4.236 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2C2CCCC2)cc1 9933936 VHZOCKVOMRWAHG-QFIPXVFZSA-N 451.523 4.203 0 40 JIAB CCOCCCn1c(SCC(=O)N[C@H](C)CCc2ccccc2)nc2ccccc2c1=O 10785992 LXPFZYJRFCLMJX-LJQANCHMSA-N 453.608 4.053 0 40 JIAB C[C@@H](OC(=O)c1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 11026658 SHYBWMPGBKMSHY-CQSZACIVSA-N 485.389 4.352 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)c1 11083177 ZXEHUCDHZSQWFZ-UHFFFAOYSA-N 468.369 4.357 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 11524009 ZGJTUKJSAHPYOE-UHFFFAOYSA-N 458.609 4.179 0 40 JIAB Nc1c(-c2nc(-c3ccc(Br)cc3)no2)nnn1-c1cccc(C(F)(F)F)c1 11691835 FFRRGYVTRQQRJM-UHFFFAOYSA-N 451.206 4.348 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12581012 IWHLUQQLDOPXAS-VAWYXSNFSA-N 475.980 4.413 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2N2CCCC2)nnc1-c1cccc(C)c1 12595188 NZBLRRMXBBPIDG-UHFFFAOYSA-N 451.596 4.231 0 40 JIAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(=O)n(Cc2ccccc2)n1 12635556 NJWUQVHFQJSAAM-UHFFFAOYSA-N 469.979 4.341 0 40 JIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)C1=O 12680254 ULYNBNLEAQCVBJ-RLWLMLJZSA-N 469.557 4.243 0 40 JIAB Cc1sc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)nc1-c1ccc(Br)cc1 12763116 GTYYYAPEABRGDA-UHFFFAOYSA-N 492.420 4.455 0 40 JIAB CCCCn1c(CCC(=O)N[C@H](CC(C)C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2CCCC 12791448 LYAVQLLEGLBTNK-OAQYLSRUSA-N 481.641 4.323 0 40 JIAB CCCc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12795360 DGLGAACSYYMNIG-DSPILWJUSA-N 451.611 4.127 0 40 JIAB CC(=O)c1ccc(N2CCN(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)CC2)c(F)c1 12821615 RYNRRMSTZXVBOG-JOCHJYFZSA-N 464.537 4.383 0 40 JIAB Cc1ccc(Cl)c(OC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)c1 12923106 DYOIUSNKZHARFN-GFCCVEGCSA-N 464.790 4.231 0 40 JIAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1 12953480 TWVWMROSUZYNFT-UHFFFAOYSA-N 457.577 4.026 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC(c2nc3ccccc3s2)CC1 13110059 IZAOWFKAKNSZMU-UHFFFAOYSA-N 487.622 4.242 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1=O 13117532 DNMBFMMILKPJIW-VWLOTQADSA-N 471.542 4.103 0 40 JIAB Cc1ccnc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)n1 13145702 FCSLOALRINPLFB-UHFFFAOYSA-N 463.588 4.155 0 40 JIAB Cc1c(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c(=O)n(-c2ccccc2)n1C 13330607 LONNWFBAJWPGBE-UHFFFAOYSA-N 490.633 4.308 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)CNC(=O)c1cccs1 13564440 BDBQBCJDHYOHMV-DEOSSOPVSA-N 477.630 4.205 0 40 JIAB Cc1cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(C)n1C[C@@H]1CCCO1 14069845 QQKPRWBVGPIHTO-FQEVSTJZSA-N 480.634 4.034 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)CCC3)S(=O)(=O)c2ccc(OC)cc2)cc1 14165618 GUEWNKZSWIRFSK-UHFFFAOYSA-N 466.559 4.027 0 40 JIAB COc1cc(OC)c2nc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)sc2c1 14274933 FWOYSTYYCFDSSX-UHFFFAOYSA-N 475.445 4.005 0 40 JIAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@H]2CCCO2)cc1)N1CCCC1 17201534 ISDMZPGHXDDHSZ-AGHKFTSRSA-N 469.632 4.413 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 19938001 CMGCCCURVLCXKY-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)c1 20110482 ROUHLVJUXIOZNB-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2)n2c1nc1ccccc12 20676006 RYMOVXUXRLKWIZ-XZOQPEGZSA-N 465.550 4.359 0 40 JIAB CCc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc4ncsc4c3)sc2c1 20743141 GBTYKKHQRPTADJ-UHFFFAOYSA-N 452.605 4.447 0 40 JIAB CCOc1cc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)ccc1O 21123091 LFQGLRGLMHFJQE-UHFFFAOYSA-N 470.481 4.065 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)c1C 22790178 YANTUSDHSQFHBC-UHFFFAOYSA-N 472.589 4.291 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)OCc1ccccc1 22851334 MIRJHQYNJRROIZ-DEOSSOPVSA-N 459.546 4.205 0 40 JIAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 22921644 HHKUZABLKZZXPL-NRFANRHFSA-N 491.035 4.190 0 40 JIAB CN(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C1C2CC3CC(C2)CC1C3 24657602 HKAWPGAGCLVEDK-UHFFFAOYSA-N 457.618 4.476 0 40 JIAB Cc1cccn2cc(COc3ccccc3C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)nc12 24811849 VCWDLUUWICOPJE-UHFFFAOYSA-N 468.435 4.008 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)N2CCCCC2)cc1 24966394 SKKJTKKXMJRIQI-LJQANCHMSA-N 494.448 4.480 0 40 JIAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 24984719 NTHZSRVNRNEYGF-HXUWFJFHSA-N 492.645 4.459 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 24986029 JKVATVMXFNTOQO-CQSZACIVSA-N 462.921 4.117 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C 32809309 XWNLWSPTXBQUIK-QFIPXVFZSA-N 456.340 4.085 0 40 JIAB CC(C)Cn1c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccco1 32869421 MHERSMYCRHLTPR-UHFFFAOYSA-N 455.584 4.152 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)cc1OC 33170783 VKLVXPXNCFDUHP-UHFFFAOYSA-N 476.577 4.495 0 40 JIAB biogenic Cc1cccc(N2CCN(C(=O)C3CCN(c4cc(Oc5ccccc5)ncn4)CC3)CC2)c1 33311913 QWOAYEJSQHNCDG-UHFFFAOYSA-N 457.578 4.143 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)c1ccc2c(c1)NC(=O)CO2 36397682 SEWXGZZIIIHJJE-ZDUSSCGKSA-N 459.531 4.456 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 44792126 CLLJBLOMMHRRQK-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(CNC(=O)NCCNC(=O)c3ccccc3Cl)c2)cc1 58201948 WYBOWXIOGLOTSJ-UHFFFAOYSA-N 464.953 4.130 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)Nc1ccc(-n2cccn2)c(F)c1 58440996 GXLGXFIVPPCMLO-HUUCEWRRSA-N 462.572 4.277 0 40 JIAB COc1ccc([C@H](C)Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1OC 67261350 YZMDCKCASQABEQ-INIZCTEOSA-N 489.557 4.301 0 40 JIAB CC(C)n1nc(C(=O)N2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)c2ccccc2c1=O 69950478 ROGWSEYXOMSAPP-UHFFFAOYSA-N 467.957 4.011 0 40 JIAB Cc1c(-c2cn3cc(Br)ccc3n2)sc2[nH]c(=O)n(-c3ccccc3)c(=O)c12 95471892 NHUCLKTVOHEXEU-UHFFFAOYSA-N 453.321 4.126 0 40 JIAB CC(C)C[C@H](C)N(c1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 95946631 DDHGRRVVMCXQBA-KRWDZBQOSA-N 475.636 4.239 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3C[C@H]2C)cc1)c1ccccc1 222642018 RMWSAFQKGNOUSQ-MOPGFXCFSA-N 450.560 4.083 0 40 JIAB CN(c1ccccc1C(=O)NCCOc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 223599180 AHBRRQUEDMUGQC-UHFFFAOYSA-N 460.555 4.474 0 40 JIAB COc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n2)cc1OC 223631879 KNVNWYILJDKHNQ-UHFFFAOYSA-N 472.350 4.022 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 223865306 PRSYZFRCCIKFFH-UHFFFAOYSA-N 452.576 4.273 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(OC)c(C)c1 223872028 HOKOFXZTUVMACA-NRFANRHFSA-N 460.596 4.068 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 223960904 MFQIXEFBGGSOBO-ZEQRLZLVSA-N 454.559 4.403 0 40 JIAB Oc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025179 FVIULSQSNVRETL-BJKOFHAPSA-N 456.527 4.484 0 40 JIAB COCCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224490676 YMTFDJAHCKQFJH-VQTJNVASSA-N 457.397 4.469 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCCCC1 224824564 XCVLZTLGEJGPEL-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cccc(C)c2)cc1 225025923 UKLHDUHGQVIKSY-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1 225584525 WHZXQVBKDDOCNE-LOSJGSFVSA-N 486.576 4.408 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@@H](c3ccccc3)C2)cc1 226818030 ZSZLPCLBKUMMIH-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2ccc(F)c(Cl)c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCOCC1 257234014 GRSXIWJWQWSMIW-JTSKRJEESA-N 495.378 4.291 0 40 JIAB O=C(c1ccc(OCCN2CCCCC2)cc1)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257329135 XIQGSCZSFUJLSC-XMMPIXPASA-N 477.584 4.377 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)c1 408547722 LYYATDFLSDGIKB-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)cc3)CC2=O)cc1Cl 408646743 WFHRCYWBSMTYTB-LTSYSURUSA-N 492.959 4.142 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660448 PZGTZOCHLQMLMV-IXMJKTJYSA-N 497.422 4.417 0 40 JIAB Cc1ccc(CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 408961842 OLXNTKLPSAKPCU-UCQKPKSFSA-N 475.570 4.045 0 40 JIAB Cc1c(Cl)cccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408973469 SOTIDMMXFMGWMP-UHFFFAOYSA-N 471.804 4.450 0 40 JIAB O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCc1ccccc1)OCc1ccccc1 408999951 URMYYIMUCGKAIJ-VWLOTQADSA-N 474.557 4.164 0 40 JIAB O=C(CNC(=O)OCc1ccccc1)NCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409001271 HKFVWBGMFDYMCT-UHFFFAOYSA-N 475.589 4.136 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409144635 MJXAFTPVFBFOFN-GOSISDBHSA-N 454.548 4.142 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 409365422 XCUMRXPWAUGYKU-UHFFFAOYSA-N 481.347 4.035 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)cc2)cc1 409392652 SOGAHWKNFPHVTC-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccccc1Cl 409393889 YVKZTNIQBSWDSQ-UHFFFAOYSA-N 470.978 4.177 0 40 JIAB CCN1CCCCCCN(C(=O)Cn2ccnc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582163 NJXKCIJOCKWKLW-VWNXMTODSA-N 452.599 4.138 0 40 JIAB O=C1C[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646242 FOOLKQPYOOQTCV-UNMCSNQZSA-N 477.586 4.187 0 40 JIAB O=C(NCc1ccc(C(=O)Nc2ccc(F)cc2)cc1)N[C@@H]1COc2c(F)cc(F)cc2C1 1670411137 NQDBEQHQPRUQJG-FQEVSTJZSA-N 455.436 4.159 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1[C@H](O)[C@@H](c2ccc(F)cc2)CN1C(=O)CCc1ccc(Cl)cc1 1848357510 KPXSAXFKMHCYPT-FXVJXKIMSA-N 494.994 4.126 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCCn1ccnc1 2037928500 YRMBKTPHMNVIJR-HHHXNRCGSA-N 483.584 4.296 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 884179 CCNVHEQSPDEXEF-QHCPKHFHSA-N 465.619 4.209 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@@H]1CCCO1 905103 SBKRGUQMPIRALN-IBGZPJMESA-N 485.585 4.256 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc([C@@H]4CCCN(C(=O)c5cccc(F)c5)C4)[nH]c32)cc1 1334429 CLKGDQOTQSDDKV-LJQANCHMSA-N 488.567 4.019 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1 1351781 ABASPDXXGVZLIQ-LADGPHEKSA-N 490.537 4.277 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1 1382334 BDQGNLDZPQAEFD-VWLOTQADSA-N 456.594 4.195 0 40 JIAB COC(=O)[C@@](O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F 2281162 CUJAEOZHRRBGHS-KRWDZBQOSA-N 481.279 4.043 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1 2723426 MLRFKDYHJWVEIJ-GJZGRUSLSA-N 474.970 4.309 0 40 JIAB O=C(COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccco1)c1ccc(Br)cc1 2937313 FVGMKDZMQZTHBX-HXUWFJFHSA-N 495.329 4.291 0 40 JIAB biogenic O=C(c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)N1CCc2ccccc21 3261585 ZLTHSKKPMUOQQA-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB Cc1cc(C)c(C(=O)COC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1C 3376479 UMEISCCITCOPJP-UHFFFAOYSA-N 470.616 4.448 0 40 JIAB CCc1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3cc(Br)ccc3n2)cc1 4489176 PESKUPSSDKDAAP-UHFFFAOYSA-N 453.384 4.119 0 40 JIAB CO[C@]1(c2ccccc2)O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 5664964 ZMXTVZDIPJQASW-JYHUTPJXSA-N 490.508 4.055 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1O 6177098 AZMJWHRHHGQWFA-UHFFFAOYSA-N 476.514 4.078 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C/c3cccs3)c2=O)=N1 8439086 ILOCTIOJPWVUHC-FGGAIWKESA-N 475.570 4.075 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)s2)cc1 8746049 KZENTNVKEYGQDM-QGZVFWFLSA-N 476.649 4.343 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)c1 8904483 GGYKPWVBPZVNSZ-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 9236334 UZCIXDWJZMILPY-HNNXBMFYSA-N 478.376 4.136 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(C)CCc2ccc(OC)c(OC)c2)cc1 9441550 YGDFDCZNOQWPIH-UHFFFAOYSA-N 482.602 4.234 0 40 JIAB O=C(COC(=O)/C=C/C(=O)OCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 9630482 OVGFQPULXNCWKH-FOCLMDBBSA-N 482.492 4.213 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccsc2C(=O)OC)cc1 9646246 PHAPFBZBJZYWRA-UHFFFAOYSA-N 472.588 4.240 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 9662241 QPIAALBRLDDQQW-WTVLQJKYSA-N 489.465 4.329 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9716601 AHAHQMKEKSZMQH-HXUWFJFHSA-N 450.564 4.111 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)COc3cccc4c3OC(C)(C)C4)cc(=O)oc2c1 9883141 JCLLQOONNGIOJB-UHFFFAOYSA-N 467.474 4.197 0 40 JIAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 9891955 XSXPZHQEJPHYRI-XDHOZWIPSA-N 490.965 4.357 0 40 JIAB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3cccc(Br)c3)c3ccccc32)cc1OC 10059209 GRWGYWFCRKHRNZ-RUZDIDTESA-N 496.357 4.474 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(=O)[nH]3)[C@H](c3ccc(C)cc3)C2)cc1 10186320 UEOYYUHXJVXATG-QFIPXVFZSA-N 462.575 4.174 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(C)c1 10446444 VETALUIWDRWSLH-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB Cc1cc(=O)[nH]c(-n2nc(-c3ccco3)cc2NC(=O)C2c3ccccc3Oc3ccccc32)n1 12006473 VDPNOFBEGRTBMI-UHFFFAOYSA-N 465.469 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2)cc1 12249892 QGTDYQZKVMWVIR-UHFFFAOYSA-N 484.021 4.436 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(CC(C)C)CC(C)C)n2CC 12520226 ZNHOXXHAJZDEIA-UHFFFAOYSA-N 482.716 4.319 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 12586563 ZSJFCGPUUCPYRZ-UHFFFAOYSA-N 469.651 4.063 0 40 JIAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)nn(CN(C)[C@H]2CCS(=O)(=O)C2)c1=S 12588544 JDOMMSWKXBOSEU-SFHVURJKSA-N 463.028 4.109 0 40 JIAB Cc1cc(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)c(C)n1[C@@H]1CCS(=O)(=O)C1 12620744 RIPJEATTZPAWQL-QGZVFWFLSA-N 494.639 4.042 0 40 JIAB CC(C)N1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 12629502 DPLZRFMYPWHWCM-WMZJFQQLSA-N 468.110 4.204 0 40 JIAB COc1cc(CCC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc(OC)c1OC 12639251 PRHWFNGBZYTPSQ-UHFFFAOYSA-N 488.537 4.224 0 40 JIAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12695762 RNDTYICDXYDBDM-UHFFFAOYSA-N 494.544 4.298 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13023452 LVGNGKPXHSMREF-XMMPIXPASA-N 498.601 4.160 0 40 JIAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13028518 RCBQMESZBCEOEE-MUUNZHRXSA-N 497.599 4.269 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1cccn1C 13032005 ZBYOLPYDJZOFRV-AREMUKBSSA-N 486.620 4.412 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 13149776 OUTFZBSNKNAPEO-DEOSSOPVSA-N 467.978 4.050 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13551140 QMCUJFFIIKDGAD-OAQYLSRUSA-N 462.937 4.385 0 40 JIAB CC(C)Cc1nc2sc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc3c2c2c1CCC2 13557261 YMSYUSHSCNAZKD-UHFFFAOYSA-N 461.591 4.482 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCCCCC1 13670409 ZOGUQRWNGKTNEW-UHFFFAOYSA-N 488.650 4.410 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(OC)c1 13677959 IOQAZGWYYLUIIF-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)N4CCN(c5ccc(F)cc5)CC4)c(C)c13)CCC(C)(C)O2 13689206 CGFMXEZTZXHJSD-UHFFFAOYSA-N 494.563 4.244 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@@H]45)[C@H]3C2=O)cc1 13736261 YWELTKFKWZLDPF-CSISXUHZSA-N 499.350 4.345 0 40 JIAB CCCCc1nc2sc3c(N(C[C@H](C)O)C[C@H](C)O)nc(SC)nc3c2c2c1CCC2 13770367 FBHHUEANEMSBFT-KBPBESRZSA-N 460.669 4.361 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)N(C)C)cc1 14093327 NBGQZRIDQTWXAM-RUZDIDTESA-N 455.562 4.035 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2cc(C)nc(C(C)C)n2)ccc1C 16454143 IAFURFGBRIYKLY-QGZVFWFLSA-N 464.657 4.367 0 40 JIAB CNC(=O)c1c(N[C@H](NC(=O)c2ccccc2)C(=O)c2cccs2)sc2c1CCCC2 16735369 KMWBKDNIJSLTRD-FQEVSTJZSA-N 453.589 4.099 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 16846533 IORACRDNLFBOIG-UHFFFAOYSA-N 471.516 4.028 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3ccc(NC(C)=O)cc3)c(=O)c2c1-c1ccc(OC)cc1 19819264 LDGRRCHPZSWSET-UHFFFAOYSA-N 457.486 4.115 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1 19820208 MYVXJURWXDCFEC-BJKOFHAPSA-N 455.514 4.360 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19931000 GMSLEVDPVDFFSB-HXUWFJFHSA-N 450.894 4.147 0 40 JIAB CCCC[C@@]1(C(=O)OCC)N[C@@H](c2cccs2)[C@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@H]21 20150708 LKMFXSOITMMFPV-AIFLQVKLSA-N 470.591 4.089 0 40 JIAB Cc1nc(SCC(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)n(C2CCCCC2)c1C 21841422 DZWFADABHXMCDX-QHCPKHFHSA-N 456.656 4.114 0 40 JIAB COCc1nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)c1CCc1ccccc1 22448805 MMAWPLVGEDJFIC-UHFFFAOYSA-N 472.511 4.047 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 22533819 BEINNIHXEOKZJC-NRFANRHFSA-N 452.557 4.220 0 40 JIAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 22785852 OMHIXOUITNWUIZ-SFHVURJKSA-N 472.614 4.465 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CCOc2ccccc2Cl)CC1 22801202 YGNGDKMBJJADAZ-INIZCTEOSA-N 466.807 4.126 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(CC(=O)Nc4cccc(-c5csc(C)n5)c4)CC3)n2)cc1 22842179 NDAGHOYXBRHCLE-UHFFFAOYSA-N 488.617 4.233 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cc1 23427260 VGEHRDQUGZCWRX-OAHLLOKOSA-N 466.987 4.023 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)C(=O)c1c[nH]c2ccccc12 24163394 BNSZTNPXATWJNC-HNNXBMFYSA-N 492.509 4.126 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2)cc1 27525920 DRADXXDNQCYMBZ-UHFFFAOYSA-N 459.527 4.212 0 40 JIAB O=S(=O)(c1ccc(I)cc1)n1c(Cc2ccccc2)nc2ccccc21 27823168 GEXDUEJYZMSZBV-UHFFFAOYSA-N 474.323 4.469 0 40 JIAB C[C@H]1CCCN(Cc2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)n2)C1 28682393 SMDVQWTYCSADIN-INIZCTEOSA-N 487.651 4.109 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc2c(c1)OCO2 32611766 IBOZJVVUICPCAJ-UHFFFAOYSA-N 461.341 4.187 0 40 JIAB CN(C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)[C@H]1CCc2ccccc21 32905641 ODXROLQJOAHZIW-FQEVSTJZSA-N 466.525 4.252 0 40 JIAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3cc(C)c(Cl)cc3OC)n(C)c(=O)c1n2C 33287681 LZFIWWJKTROHSZ-UHFFFAOYSA-N 486.981 4.135 0 40 JIAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38831343 IIOKYZLCKUENQJ-UHFFFAOYSA-N 476.448 4.354 0 40 JIAB C[C@H](N[C@@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 40161543 CDWMYOUYECQSKD-IRXDYDNUSA-N 494.455 4.302 0 40 JIAB COc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)c1 40399573 DMEKHUOQPAMOEN-CYBMUJFWSA-N 488.331 4.202 0 40 JIAB Cc1ccc(NC(Nc2ccc(C)cc2)=C(NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1 41154961 ZEPHOATWITYVEL-UHFFFAOYSA-N 470.573 4.285 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(F)cc1 44848150 YBLNUCDQJCWIMN-AWEZNQCLSA-N 456.942 4.037 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1C 57426995 UDONXEMJKZNYKL-UHFFFAOYSA-N 467.978 4.490 0 40 JIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CC[C@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 57774744 ZPIWNYCNHYHYGV-HNAYVOBHSA-N 462.472 4.239 0 40 JIAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1(c2cccc(Br)c2)CCC1 59919855 PHPABKHSHYGEQR-UHFFFAOYSA-N 452.308 4.101 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2cc(F)cc(F)c2)c1=O 64791333 HDZHUKXPLNLJPM-UHFFFAOYSA-N 476.483 4.175 0 40 JIAB COc1cc2c(cc1OC)CN(CCC(=O)Nc1cccnc1Oc1ccc3c(c1)OCO3)CC2 96232515 IMFLZDKNLLHPIE-UHFFFAOYSA-N 477.517 4.007 0 40 JIAB COCCn1ccc2c(NC(=O)[C@H]3CC[C@H](Cn4cnc5ccccc5c4=O)CC3)cccc21 101722844 WTWAWHXRAIWBSH-BGYRXZFFSA-N 458.562 4.443 0 40 JIAB CC(C)C[C@H](C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 102398307 GXGXBLUBIPOBBX-GMQQYTKMSA-N 487.644 4.397 0 40 JIAB COc1ccc(C(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 107924176 GAUSPUUUSYDLHA-UHFFFAOYSA-N 465.362 4.036 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1C(C)C 223360221 UIYUWUDOSWAYDS-RBUKOAKNSA-N 476.639 4.476 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223519294 NXRKVOWXTZBOIF-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl 223964344 NQUAGCXUVBJMIJ-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB CCN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2)S1(=O)=O 224575633 KTGBDIQPPFUHQN-UHFFFAOYSA-N 482.989 4.464 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)c(OC)c1 224759790 QGKPHGNMSSVURH-UHFFFAOYSA-N 488.537 4.070 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224764977 LWNBQTMNQHUUHP-MRXNPFEDSA-N 474.529 4.431 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3OC)S(C)(=O)=O)cc2)cc1 224766511 FZSKSVOETGAPFC-UHFFFAOYSA-N 496.629 4.341 0 40 JIAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 224851780 GYJGJMFSHJASMU-UHFFFAOYSA-N 485.005 4.481 0 40 JIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)s1 225444858 QVLAIHHXLJNMPF-UXHICEINSA-N 458.634 4.309 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)cc1 257240746 HUZPLYIIPDSFBA-VWLOTQADSA-N 462.481 4.214 0 40 JIAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)OCCCO3)C[C@@H]1Oc1ccccc1 257300593 RUXVOHDDVJODPQ-BDYUSTAISA-N 468.594 4.251 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3ncccc3C)C2)ccc1Cl 257321453 WBSSASIXQMWENC-MHZLTWQESA-N 485.072 4.177 0 40 JIAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc12 257328248 XEVDPTKBRPDXPC-IBGZPJMESA-N 453.612 4.185 0 40 JIAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3nc(C)c(C)s3)C2)cc2ccccc12 257328249 XEVDPTKBRPDXPC-LJQANCHMSA-N 453.612 4.185 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 408626804 XMDSREDFEQSNGW-IBGZPJMESA-N 452.576 4.271 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408643912 GPTDFFRHELFWAJ-AZUAARDMSA-N 450.922 4.230 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2C)C1 408651849 BJEJCCRYOOQEBB-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408701154 SIAIGOBCYSZRRK-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 409134445 STSYELFEFDKTKQ-KRWDZBQOSA-N 459.575 4.499 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1 409159513 QSRCBNDLMGVZNJ-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(C)nc3)CCO2)C1=O 643556859 QJMBJMLMTRRTHM-NDEPHWFRSA-N 479.621 4.035 0 40 JIAB Cc1cnn(Cc2ccc(C(=O)N3CCOCCOc4ccccc4Cc4cccc(c4)C3)o2)c1 643562714 MSTWTVIHVBGOLL-UHFFFAOYSA-N 471.557 4.475 0 40 JIAB CC(=O)N1CCCCCCCCN(C2CCN(C(=O)c3cnccn3)CC2)Cc2ccccc21 643588219 AISKDDVMJATDIH-UHFFFAOYSA-N 463.626 4.291 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(NC(=O)[C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)c2)cc1 1775978067 MVSGMGVHUKDMMG-XMMPIXPASA-N 455.558 4.221 0 40 JIAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 793895 IHEZHHISNRQERJ-UHFFFAOYSA-N 477.384 4.379 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccccc5C)CC4)ncnc23)cc1 1370780 ZOGSWDMCWAYMDS-UHFFFAOYSA-N 460.563 4.424 0 40 JIAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@H](C)C1 2454505 NFKKQRXPRCWNGP-MRXNPFEDSA-N 454.958 4.066 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1Cl 2974403 QFPWYDSGVSHMBN-UHFFFAOYSA-N 473.982 4.360 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1Cl 3215868 CSXQHRKWAQMUNM-UHFFFAOYSA-N 487.984 4.267 0 40 JIAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)NCCOC)nc3cc(Cl)ccc3c2=O)cc1 3281122 XAHCZGYYTOBCLF-OAHLLOKOSA-N 459.999 4.407 0 40 JIAB O=c1c2ccccc2nnn1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)c(Cl)c1 3320453 MQHXWQGJPVWCQX-UHFFFAOYSA-N 482.356 4.491 0 40 JIAB O=C(Nc1c(F)cc(F)cc1Br)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3356524 JSIMUZBNSRLOQF-UHFFFAOYSA-N 459.312 4.154 0 40 JIAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 3363756 RQVDDLIXIGYIBW-QZTJIDSGSA-N 472.607 4.020 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1 3447406 AICKPIDFQVTHQK-CYBMUJFWSA-N 496.951 4.396 0 40 JIAB Cc1csc2nc(COC(=O)c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)cc(=O)n12 8606985 LEKCTIGEYNRAKM-UHFFFAOYSA-N 483.933 4.092 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c(C)n1C[C@H]1CCCO1 8751283 WLWGDZVMYQARDF-UXHICEINSA-N 481.618 4.148 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)sc2c1CCCC2 8845791 ADNSKNJTINRSQH-UHFFFAOYSA-N 474.970 4.005 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)cc2)cc1 8862161 QUBSGVAFKPHXGS-UHFFFAOYSA-N 488.613 4.337 0 40 JIAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)C1=O 8966312 LIFAPJPKMYUUOX-HHHXNRCGSA-N 459.546 4.202 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 9137770 KHJQVEMLSSPMAM-TYFWRSTJSA-N 494.592 4.056 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)N1CCN(c2ccc(O)cc2)CC1 9207428 FOZSJCCJLVEOPM-UHFFFAOYSA-N 467.595 4.190 0 40 JIAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)N[C@H](c2ccc(F)cc2)c2nccn2C)c1 9219780 HJMDHDJMTSUHCC-AREMUKBSSA-N 499.542 4.470 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)CC2 9266980 QTSKRKHHTDXTCN-UHFFFAOYSA-N 462.980 4.166 0 40 JIAB COc1ccccc1CN(C)C(=O)NC[C@H]1CCC[C@H](CNC(=O)N(C)Cc2ccccc2OC)C1 9283079 DSWJXZDCWAWNKM-VXKWHMMOSA-N 496.652 4.493 0 40 JIAB CCCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)c1 9292301 WUMKZZNHEIRXOB-IBGZPJMESA-N 466.397 4.067 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cc(C)ccc2C)c2ccccc23)c1 9320107 PJILHMLRHTYOTF-HHHXNRCGSA-N 474.582 4.081 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1F)c1ccc(C)c(C)c1 9320744 LFYQMDBIZJZQMM-UHFFFAOYSA-N 476.551 4.125 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)cc1 9346615 KADHJQRVRNVNLM-HOTGVXAUSA-N 486.619 4.377 0 40 JIAB CCOC(=O)[C@H](CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 9382899 UDKVSYRXDWRTHO-SFHVURJKSA-N 484.603 4.134 0 40 JIAB CSCC[C@@H](C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)N1C(=O)c2ccccc2C1=O 9390562 XVCLLYCKRNXAHD-NRFANRHFSA-N 489.601 4.028 0 40 JIAB O=c1cc(CSc2nc3ccccc3s2)nc(N2CCN(c3ccccc3F)CC2)[nH]1 9426371 GMVNPLOXBKNDBJ-UHFFFAOYSA-N 453.568 4.138 0 40 JIAB CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1 9434308 DHSWSPZSEWZHLM-UHFFFAOYSA-N 485.556 4.290 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)n2)cc1OC 9498241 JAQMXUJLIYPSRH-UHFFFAOYSA-N 488.548 4.310 0 40 JIAB O=C(c1ccc(OC(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9508284 NBAXRSXXYNTPCL-UHFFFAOYSA-N 498.857 4.107 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)n2N)cc1 9512394 KCZKWEPCUMIWHU-QFIPXVFZSA-N 473.558 4.342 0 40 JIAB Cc1ccccc1Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O 9519264 QWCMLAHCLALDQQ-HNNXBMFYSA-N 463.969 4.003 0 40 JIAB COc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(Br)c1OCc1ccccc1 9549224 MFOBCSUJLZESTA-UHFFFAOYSA-N 482.378 4.394 0 40 JIAB CCn1c(CSc2nc(-c3cccs3)n[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9670035 JNXFBWIDPHIAOI-UHFFFAOYSA-N 488.664 4.370 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1 9950164 WJXZYFHSHIZOOK-UHFFFAOYSA-N 474.586 4.360 0 40 JIAB C[C@@H](NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1cccs1 9957897 HBASLZMJJKDVGG-MRXNPFEDSA-N 479.631 4.291 0 40 JIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10146566 UEXPIBIESPZEKE-QFIPXVFZSA-N 458.967 4.267 0 40 JIAB COC(=O)c1ccccc1[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10353138 XSPNKTPIGVFKMK-OAQYLSRUSA-N 462.531 4.118 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(C)c1)S(=O)(=O)c1ccccc1 10447635 KLHPJASVGBFUDQ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)c(C)c2)cc1 10540425 ALIDBEBQPWSCMD-UHFFFAOYSA-N 471.667 4.045 0 40 JIAB O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11652554 AOZTYQKXVQOITR-MRXNPFEDSA-N 461.740 4.033 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1 12521116 MDWABFZCPIEFSU-UHFFFAOYSA-N 493.629 4.199 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(N4CCCN(CC(=O)NC(C)(C)C)CC4)c23)cc1OC 12567495 AVDWTCBTJHOUEE-UHFFFAOYSA-N 497.665 4.111 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(-c3nc4ccccc4s3)o2)N2CCOCC2)cc1 12790728 ACSASDDQIMXKFR-FQEVSTJZSA-N 463.559 4.368 0 40 JIAB CC(C)c1nnc(SCC(=O)Nc2cc3c(cc2Br)OCCO3)n1C1CC1 12971479 MGVQANODGQZFQU-UHFFFAOYSA-N 453.362 4.001 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2C[C@@H](C)O)cc1Cl 12987086 MARPIVMHVNJEDW-GFCCVEGCSA-N 496.814 4.232 0 40 JIAB Cc1cccc(CCN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)c1 13031296 NJGSBSSNVJPVRN-MHZLTWQESA-N 487.604 4.308 0 40 JIAB O=C(O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCCOc3ccccc3Cl)nc2c1 13053049 NVTGAZNKAXDCJB-OAHLLOKOSA-N 460.939 4.098 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507813 QKBHVZLTCZABDW-XMMPIXPASA-N 479.602 4.290 0 40 JIAB COc1ccc(OC)c([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c1 13567495 MWTUJVADCDKEPU-KRWDZBQOSA-N 471.966 4.217 0 40 JIAB COc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13680685 XGWZFYLIGMTQRZ-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB COc1ccc(C)cc1N1C[C@H](C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1=O 13988365 XEXBINYDEYTTJL-MSOLQXFVSA-N 465.575 4.178 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc(C3CC3)n[nH]2)c1 14023327 UZQLXRJOOQLXAK-UHFFFAOYSA-N 492.026 4.282 0 40 JIAB COc1ccc(CCN(CC(=O)Nc2ccc(C)cc2)CC(=O)Nc2ccc(C)cc2)cc1OC 14357850 LOUXVPNLSKWQNH-UHFFFAOYSA-N 475.589 4.443 0 40 JIAB Cc1cc(NC(=O)[C@H](Sc2nnc([C@H]3COc4ccccc4O3)n2C)c2ccccc2)no1 16801602 GJUHOQSNOCCDKW-UYAOXDASSA-N 463.519 4.096 0 40 JIAB CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3cccc(C)c3)c3nc4ccccc4n32)cc1 19819434 NTYHGUNDGYAULB-XMMPIXPASA-N 467.529 4.420 0 40 JIAB COC(=O)c1cc2cc(NC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)ccc2s1 19931130 SQOZVLYXZPIUCK-OAQYLSRUSA-N 494.594 4.216 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004924 GEDJAEZQMQWUSN-SQJMNOBHSA-N 480.630 4.387 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 20010410 CDXDQYWSCYVLFR-OAQYLSRUSA-N 466.603 4.114 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 20024941 MASQGCSNORHVMC-HNNXBMFYSA-N 481.412 4.123 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20108571 JWZOIBPLLJKZBT-UHFFFAOYSA-N 490.622 4.089 0 40 JIAB COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 20220607 VJJOROKROUTNLW-XRGAULLZSA-N 470.330 4.325 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)N(C)C)ccc21 20245433 CUZMHEBSZAKVFY-UHFFFAOYSA-N 468.554 4.205 0 40 JIAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20461082 XZXLUOCJGJLKKY-INIZCTEOSA-N 452.979 4.207 0 40 JIAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 20492216 FGWDDZXTCOHJND-CYBMUJFWSA-N 479.605 4.080 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccc(I)cc1 20611490 WLACAVXWQCOCDJ-UHFFFAOYSA-N 487.135 4.143 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1nc(-n2cnnc2)ccc1Br 21721231 VCMKGORIGGXQTP-UHFFFAOYSA-N 460.295 4.220 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCc1ccccc1 22274354 JXSQCDVLYYNANF-UHFFFAOYSA-N 473.392 4.003 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(F)cc2)CC1 22536582 CQFJHXXWLIXBPX-QGZVFWFLSA-N 462.587 4.236 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CN2CCN([C@H](C)c3nc4ccccc4s3)CC2)C1=O 22934832 VRMOJSUKLUJUPJ-NIYFSFCBSA-N 477.634 4.180 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(OCC)cc3)o2)NC(=O)N[C@@H]1c1ccccc1 23077555 ULIZXWWGYVHLBZ-HXUWFJFHSA-N 480.546 4.099 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCCSc4ccccc43)c12 24550254 KUJRRMUJKIWQBE-KRWDZBQOSA-N 482.631 4.119 0 40 JIAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)N(CCc3ccccc3)Cc3cccs3)cc(C3CC3)nc21 24749242 JDGXSRPRLQXZHA-UHFFFAOYSA-N 488.613 4.319 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc2c(cc1Br)OCCO2 24945560 PARUGQOTZYISRU-UHFFFAOYSA-N 495.329 4.388 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NCC(=O)Nc1ccc(I)cc1 24984549 QGEUAHFYZWFUFB-UHFFFAOYSA-N 494.251 4.386 0 40 JIAB CC(C)C[C@@H]1NC(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)C1=O 25423296 KPKHVCBMLMGEIV-LOSJGSFVSA-N 468.557 4.484 0 40 JIAB CC(C)(C)c1ccc(-c2nc3s/c(=C\c4ccc(I)cc4)c(=O)n3n2)cc1 27017036 HHHUPYZFPSARFO-ATVHPVEESA-N 487.366 4.268 0 40 JIAB COc1cccc(C2=NN(C(=O)COc3cc(C)ccc3C(C)C)[C@@](O)(C(F)(F)F)C2)c1 27570407 BUPXKKJSWMKUKX-QFIPXVFZSA-N 450.457 4.393 0 40 JIAB Cc1cccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 32116430 XFGPZXMOYQPXQQ-UHFFFAOYSA-N 474.174 4.118 0 40 JIAB CCc1cccc(NC(=O)Cn2c(=O)nc(-c3cccs3)c3nc(N4CCCC4)sc32)c1 32615306 BOLHPICAHZYHMA-UHFFFAOYSA-N 465.604 4.383 0 40 JIAB CSc1ccccc1NC(=O)Cn1c(CN2CCCCC2)nc2sc3c(c2c1=O)CCC3 32747298 GYRGJHMBPGUHCM-UHFFFAOYSA-N 468.648 4.293 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)CC1 32786988 KCGQHKSJHHLMDJ-QHCPKHFHSA-N 482.531 4.443 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 32911146 JAMRDWOZVADWHZ-LJQANCHMSA-N 466.559 4.429 0 40 JIAB Cc1cc(SCC(=O)Nc2ccc(F)cc2)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087573 LPMMYCKTVGGNLW-UHFFFAOYSA-N 459.568 4.198 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33271954 XMMOFZBWAGMWPW-UHFFFAOYSA-N 475.570 4.289 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccc(F)cc4)c3c2=O)cc1 35400041 DEWPWMOILNXBRF-UHFFFAOYSA-N 484.531 4.172 0 40 JIAB CCN(CC(=O)Nc1ccccc1Sc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 39985405 ZWNVGYZEQLPJJC-UHFFFAOYSA-N 456.589 4.496 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cccc(Cl)c1Cl 44873919 XFZSYEBYXSZUJY-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CCOC(=O)CC1=CC(SCC(=O)N2CCN(c3ccccc3)CC2)=Nc2ccccc2N1 49421635 JUABTXKDYYIVIM-UHFFFAOYSA-N 464.591 4.061 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3nc4ccccc4s3)c2=O)cc1C 57491331 ZFWNMADVGZWARE-UHFFFAOYSA-N 462.556 4.079 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccc(F)cc1 58827248 FEKWPCVADOMSRG-WNPPMXKSSA-N 490.581 4.136 0 40 JIAB COc1cccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)c1 59502202 UTZNEMUDCBCDQZ-UHFFFAOYSA-N 465.303 4.358 0 40 JIAB CCC(=O)Nc1cc2ccccc2cc1C(=O)N1CCN(Cc2nc(-c3ccc(OC)cc3)no2)CC1 62591987 WLZRZLKKRPGVNT-UHFFFAOYSA-N 499.571 4.205 0 40 JIAB CN(C(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@H](c1cccc(F)c1)c1ccccn1 62621154 IARSXPOKCLFZBX-HSZRJFAPSA-N 495.352 4.331 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(C(F)(F)F)cc4)ccn3n2)cc1 67261221 POMCXNMYTNNVTR-UHFFFAOYSA-N 484.478 4.287 0 40 JIAB C[C@H](C(=O)NCc1cc(F)cc(F)c1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 67898964 HCGOXKSFSQBKNQ-UBCMYKKVSA-N 499.602 4.234 0 40 JIAB biogenic,in-vitro O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1 100564398 DBWUIZGNBARRLJ-UXUMVJLWSA-N 481.596 4.223 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3Cl)C2=O)C1 101649512 VBDYNICHYQFICM-GAQQMNMRSA-N 452.382 4.188 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1 138904620 GPXQBDGFNAHGHF-UHFFFAOYSA-N 490.940 4.206 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 222682823 HGLRJZCAKBPLKI-XMMPIXPASA-N 495.417 4.386 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 223378441 PMVLSOMCSSEOLY-UHFFFAOYSA-N 488.966 4.117 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Br)cc1 223968541 VTYLFDBRYOVKEL-MRXNPFEDSA-N 479.440 4.244 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 224729296 JVGITHTZXINDGG-HSZRJFAPSA-N 477.001 4.316 0 40 JIAB CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1Cl 225192962 BSJSPAXOEGDHCF-UHFFFAOYSA-N 456.995 4.331 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)S(C)(=O)=O)c1 225193188 YASRGNXUMKTOII-UHFFFAOYSA-N 495.620 4.371 0 40 JIAB O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225540028 GWWSVBRWJWHINO-LJQANCHMSA-N 466.534 4.096 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C 225693797 PDZKDHNYHGOPEE-GOSISDBHSA-N 461.400 4.326 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)cc1Cl 225713557 FHBXYSYIUZVJFL-UHFFFAOYSA-N 454.957 4.275 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(C)cc2)cc1 225878712 PVBDQLRIDDAFCU-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2c(OC)cccc2OC)cc1 408563834 RNHFMCFGDXBCCZ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585598 GFRIGXUTKDIJJP-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408640198 IAIXUKIHPDPWJH-OAHLLOKOSA-N 460.873 4.099 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408649553 LFDAZUPHNSDOKR-VYGKXYKESA-N 488.971 4.412 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(C)=O)c2)cc1 408664521 RDZTWSVDSLTBKD-UHFFFAOYSA-N 482.533 4.137 0 40 JIAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3)cc2C1=O 408670746 YBFKDOKUENADFD-HNNXBMFYSA-N 462.889 4.493 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408670753 XDCHNKISIVFPIZ-FJAKRLOMSA-N 487.339 4.324 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(OC)cc2)cc1 409060088 SMPLBDLMPDLEPA-QEBPDZNZSA-O 499.374 4.027 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 409062872 CFOGABODFJQQBN-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21)NC1CC1 409147867 WRLRUNLBGOAVKV-JJFYIABZSA-N 493.972 4.493 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)C2)cc1 409152043 ITHJJWFTJDRLLH-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OC(C)C 409217632 QYOULNOJIAVJNG-VCHYOVAHSA-N 475.904 4.196 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)NCCOc1ccccc1 409335278 KVFUIFFZSDQVTR-RTBURBONSA-N 495.626 4.263 0 40 JIAB O=C1CCCCCN1CCCOc1cccc(CN2CCC[C@@](O)(COc3ccccc3)C2)c1 585270028 APQYTHMVBSARDN-NDEPHWFRSA-N 466.622 4.264 0 40 JIAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)Cc4coc5cc6c(cc45)CCC6)CC3)cc2NC1=O 589510445 BSHQCBZVTZJDHD-INIZCTEOSA-N 472.541 4.305 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3Cl)CCO2)C1=O 643555999 FUJWUSGWNSLGJG-SANMLTNESA-N 470.997 4.205 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc4ccc(F)cc4[nH]3)CCO2)C1=O 643557329 RWOYCUVCCOUWSH-NDEPHWFRSA-N 493.579 4.172 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3cc4ccccc4[nH]3)CC2)COc2ccccc21 643571286 CTBIXGDHUKGKAN-UHFFFAOYSA-N 475.589 4.400 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCc3noc(C)n3)ccc21 643573842 ZROHFUFNONVPSZ-UHFFFAOYSA-N 469.630 4.473 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3cccc(N(C)C)c3)Cc3ccccc31)N2C 643577276 FFHXNNYLQUFXPQ-NOZRDPDXSA-N 462.638 4.395 0 40 JIAB CN([C@@H]1CCCN(C(=O)C2(c3ccccc3)CCCC2)CC1)S(=O)(=O)c1cccc(F)c1 2037845854 MAODFGNXICHALX-JOCHJYFZSA-N 458.599 4.339 0 40 JIAB COc1cc(NC(=O)c2ccc(N(C)C)cc2)c(OC)cc1NC(=O)c1ccc(N(C)C)cc1 671320 JBEYEEMKIUYRRA-UHFFFAOYSA-N 462.550 4.340 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1O 1008154 YXYPEUIYQOLZLG-IUXPMGMMSA-N 477.336 4.147 0 40 JIAB Cc1cc(C)c2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373165 VCQVCLSFXVEIGM-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)c1 1838961 AWOPWEMQINUDBA-UHFFFAOYSA-N 461.031 4.398 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)cc1 2448567 NJLKTJKQSSFCRL-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(C(C)C)cc2)c1 2656054 LOKGKFMMCFKULQ-UHFFFAOYSA-N 466.987 4.289 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)cc1 2690978 WVJAVVVHYZNTEK-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB Cn1cc(-c2cc(C(F)(F)F)nc(SCCNC(=O)c3cc(-c4ccccc4)on3)n2)cn1 2808820 UBCOQANRNOLXQN-UHFFFAOYSA-N 474.468 4.073 0 40 JIAB O=C(COC(=O)COc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1F 3234791 HJDGFDLOCXSUEO-UHFFFAOYSA-N 451.075 4.456 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CCOc4ccc(Br)cc4)C3=O)ccc2c1 3326279 PXJODYPUVIFPQZ-HSZRJFAPSA-N 469.335 4.457 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nnc12 3375369 IYNQMEOYNIBVDR-SFHVURJKSA-N 479.606 4.027 0 40 JIAB COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2c1 6146444 JSGVJAXWFVPFDV-UHFFFAOYSA-N 457.508 4.497 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(c2ccccc2)CC1 6190279 QRHDDRUYMGCPKH-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)c1 8384078 SKRPDABLLXKAMA-IBGZPJMESA-N 475.497 4.275 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)Nc1ccccc1N1CCCC1 8718662 AGAGWWNRHSCLLA-UHFFFAOYSA-N 482.584 4.001 0 40 JIAB C[C@]12C(=O)N(C[C@H]3CCCO3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8789062 XYXJTNSYGYMHIB-FXABVQRQSA-N 463.965 4.032 0 40 JIAB biogenic Cc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)n[nH]2)c1 8845377 NPROMHVFBHAINW-UHFFFAOYSA-N 462.531 4.416 0 40 JIAB COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c(OC)c1 9233652 NIENQGCXQPUWSK-VXLYETTFSA-N 476.938 4.349 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1Br 9237814 YPSWRMRUJLRLAH-IRXDYDNUSA-N 494.802 4.409 0 40 JIAB CSc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1 9284185 BJCWNRBLYQCVMJ-UHFFFAOYSA-N 485.660 4.440 0 40 JIAB CN(C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)C1CCCCC1 9373168 QKLLWVWJILBTOL-DEOSSOPVSA-N 496.007 4.497 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9377509 KCEFHQMJIRPXAQ-FQEVSTJZSA-N 474.586 4.497 0 40 JIAB O=C(Nc1ccccc1)C1CCN(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)CC1 9388109 CXQZWDCZHXGFJJ-UHFFFAOYSA-N 491.613 4.403 0 40 JIAB Cc1cc(C)cc(N[C@@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)c1 9539882 XOLCZDZDTSMKKU-RUZDIDTESA-N 479.602 4.116 0 40 JIAB CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1 9545519 ZVTXGVBDHCYOTR-ZEQRLZLVSA-N 466.541 4.284 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1[C@H]1CCc2ccccc21)Nc1ccc(C(=O)O)cc1 9548038 OQHKZVDRHVQLDC-NRFANRHFSA-N 471.542 4.305 0 40 JIAB CCN(C(=O)COC(=O)c1cccnc1SCC(=O)N(CC)c1ccccc1)c1ccccc1 9579927 YWIZBYMTMDHHHQ-UHFFFAOYSA-N 477.586 4.437 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 9595956 FNGJZMVMNFYWRJ-QMTYFTJSSA-N 472.570 4.436 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1C 9669586 JFFPQYSZGHHYGT-UHFFFAOYSA-N 477.586 4.355 0 40 JIAB Cc1cccc(C)c1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739769 UZVYBTKYPZHBRB-UHFFFAOYSA-N 469.588 4.084 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9764083 VGADYHLRQPGTNM-UHFFFAOYSA-N 498.626 4.336 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nncn3-c3ccccc3F)[C@@H](c3ccco3)C2)cc1 9790306 NVYJGEPZSNVMIB-OAQYLSRUSA-N 477.521 4.478 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(C)o3)n2Cc2ccccc2)c1 9792973 SADWMNIOUDNIKQ-UHFFFAOYSA-N 498.634 4.008 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC(c2nc3ccccc3s2)CC1 9818022 ZSSOKULDFVYNNQ-UHFFFAOYSA-N 475.661 4.165 0 40 JIAB COc1ccc(-c2cc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)ccc2OC)cc1 9869724 DRGOFPSVBQEPTK-HSZRJFAPSA-N 484.549 4.302 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSCc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 10357831 HIFAVNKNPZENHS-UHFFFAOYSA-N 485.071 4.253 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(C)c1 10446566 BUTGNEIKSPWUEE-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c(C)c1 10446963 UACADJITOHNQJX-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c(C)c1 10447305 YHZQYPJPTYPDJY-UHFFFAOYSA-N 458.580 4.153 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccc(F)c(C)c1 10552491 AUROPZJYPFOCEU-KRWDZBQOSA-N 479.426 4.157 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnc(Nc3ccc(F)cc3)s2)CC1 11130083 UVNXTXZKNSDNGZ-UHFFFAOYSA-N 471.583 4.390 0 40 JIAB COc1cc(NC(=O)c2ccc(Cl)c(N3CCCCS3(=O)=O)c2)c(OC)cc1Cl 12195241 NSDBSINHGOXHOB-UHFFFAOYSA-N 459.351 4.193 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 12437564 SBMUBSJFKJIZFZ-SGEDCAFJSA-N 491.569 4.413 0 40 JIAB CCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12555532 KQYATFVGCVKJBZ-OAQYLSRUSA-N 456.637 4.154 0 40 JIAB CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1Cl 12606613 LPKXHXNGGUVYKS-UHFFFAOYSA-N 479.027 4.111 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(I)cc3)n2)cc1 12630477 HPHUPXYRBWJPGJ-UHFFFAOYSA-N 499.355 4.039 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ncnc3sccc23)c1 12688349 BLOSAFMWQQYJLG-UHFFFAOYSA-N 470.601 4.247 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 12794700 SQUQRZPEPQTDEC-RUZDIDTESA-N 470.635 4.467 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12975801 NUCPQNQPZATENC-INIZCTEOSA-N 468.575 4.315 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)CC)c2cccnc2)cc1 13023615 ADAUCSBAWKUCOR-AREMUKBSSA-N 484.604 4.468 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 13069793 ZOSNJJJCGXUPSP-MRXNPFEDSA-N 490.585 4.287 0 40 JIAB Cc1ccc(C(=O)NCC(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1 13096161 WHFQNSDXCWPYAI-XMMPIXPASA-N 454.574 4.220 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 13102802 SGFIENSXVAXHMU-SANMLTNESA-N 477.948 4.286 0 40 JIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN1CCN(c2ccccn2)CC1 13113321 LGZJZFDEQQEDPL-UHFFFAOYSA-N 485.009 4.401 0 40 JIAB Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2Cl)c(C)n1S(=O)(=O)c1ccccc1 13585937 OWUWDZGWQDFEDW-UHFFFAOYSA-N 459.376 4.450 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13678082 IAUVVXKNCQQQAE-UHFFFAOYSA-N 454.514 4.319 0 40 JIAB COc1ccc(CCC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 13944635 RHTHLDBVZMZMHB-OAHLLOKOSA-N 456.955 4.292 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n2)cc1 14181097 DJHRBJODLWLYRV-UHFFFAOYSA-N 457.559 4.441 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 14335959 WXLHGXCCBPWGAZ-IBGZPJMESA-N 498.601 4.094 0 40 JIAB COC(=O)c1cc(Nc2cnn(C34CC5CC(CC(C5)C3)C4)c(=O)c2Cl)cc(C(=O)OC)c1 16194042 OMOPUSZAILHAFZ-UHFFFAOYSA-N 471.941 4.139 0 40 JIAB COc1ccc(C(=O)N[C@H](CCCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)cc1 16322906 FVBRZVMPSRYIOU-JOCHJYFZSA-N 470.566 4.232 0 40 JIAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2 16343933 VZJBUQAXQBHAAK-FQEVSTJZSA-N 459.384 4.406 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903020 PDEKWRIVJNEVKC-WIYYLYMNSA-N 475.520 4.144 0 40 JIAB Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1 17135745 GLBKYPBQQGJVMR-UHFFFAOYSA-N 459.460 4.457 0 40 JIAB Cc1cccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1C 19235602 LBUXENINBDGKSJ-RUZDIDTESA-N 485.636 4.106 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19820785 XZAOPOCDATUQBV-CLJLJLNGSA-N 499.567 4.412 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007838 KYLMOLBQZQACFY-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB Cc1cc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c(C)s1 20015401 QVGIPUGIHQSCAF-AWEZNQCLSA-N 455.561 4.251 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 20040033 ZFNLUTDXZTYVQS-DEOSSOPVSA-N 476.614 4.280 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc12 20079488 WLWDVMJDJOAVKL-SANMLTNESA-N 489.668 4.286 0 40 JIAB Cc1ccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(C)cc4)no3)c(=O)c3ccc(C)nc32)cc1 21655324 VMYALDWUVZAGDF-UHFFFAOYSA-N 479.540 4.355 0 40 JIAB Cc1ccc(-n2c(C)c(C)c3c2ncn2nc(CCCN4C(=O)c5ccccc5C4=O)nc32)cc1 21801214 ATNORWKUVSAAFQ-UHFFFAOYSA-N 464.529 4.222 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 22231092 FQYXDQGFLFTHKO-UHFFFAOYSA-N 489.391 4.433 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1OCC 22533132 XMZPVSKRJJNQDB-HXUWFJFHSA-N 488.650 4.212 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccccc2Cl)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698174 MXJLLPBJGZLUJI-QHCPKHFHSA-N 485.968 4.021 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852212 ARVBPFWZPGPUEC-SFHVURJKSA-N 470.526 4.260 0 40 JIAB CCc1nc2sc([C@H](c3cccc(C)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854839 LHNYBTKEYTZOJW-NRFANRHFSA-N 451.571 4.418 0 40 JIAB O=C(COC(=O)c1ccc(I)cc1)NC(c1ccccc1)c1ccccc1 25391295 JWKFDVGNFYIPCU-UHFFFAOYSA-N 471.294 4.354 0 40 JIAB CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1 27740108 XQGZSOQFYNEUNC-AAEUAGOBSA-N 464.371 4.181 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)cc(C(=O)OC)c1 32957641 NBVJESJRJNWJPW-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1cccc(Cl)c1 35377881 XYQGNENBJJYVIS-QGZVFWFLSA-N 457.943 4.365 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)nc1O 35377973 YAJMNYNXCSOWEN-HNNXBMFYSA-N 451.552 4.329 0 40 JIAB CCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)C1=O 36806130 NIMRDHCIIJUJFH-LJQANCHMSA-N 467.566 4.018 0 40 JIAB CN1C(=O)c2ccc(C(=O)Nc3ncc(Cc4ccc(OC(F)(F)F)cc4)s3)cc2C1=O 40050560 OLIHRSWFJYYFMR-UHFFFAOYSA-N 461.421 4.111 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 40717558 HEBWGBOYTFNMEN-UHFFFAOYSA-N 474.399 4.161 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(OCCSc2ccccc2)cc1 44905136 KUDXQRNLAFTMDY-UHFFFAOYSA-N 482.627 4.311 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)c(C)c1 64774586 FMQMKYTVGYMFQS-UHFFFAOYSA-N 465.579 4.495 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986393 YKPQAFPZAVRFNG-XMMPIXPASA-N 466.559 4.161 0 40 JIAB O=C(Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1)c1ccco1 67896806 JVTLVLSREUWREJ-DENIHFKCSA-N 474.435 4.012 0 40 JIAB biogenic,in-vitro O=C(NC1CCCCC1)[C@@H]1CCCN(Cc2nc(-c3cc(Br)cs3)no2)C1 69948271 PSUFDPBLNQYAOH-CYBMUJFWSA-N 453.406 4.222 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1nc(-c3c[nH]c4ccccc34)cs1)C=C2 96223585 BZMAXFNTFHPQIE-UHFFFAOYSA-N 474.542 4.303 0 40 JIAB N[C@@H](Cc1cc(F)c(F)cc1F)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 98089707 QYPHZVUAPKDXTN-GOTSBHOMSA-N 455.432 4.030 0 40 JIAB CCOC(=O)[C@@H]1CCCN([C@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1 102825738 LAKJKZSIPCJVKY-CZUORRHYSA-N 469.394 4.476 0 40 JIAB CN(C)C(=O)[C@@H]1[C@H]2NC(=S)N(Cc3ccccc3Cl)[C@@]1(C)Oc1ccc(Cl)cc12 106811901 PWJJXGRJEATKPZ-WFXMLNOXSA-N 450.391 4.238 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)C(C)C)cc1 108135553 CPXPNIOCQOPIEZ-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 108521604 ICJATUHUJPNYOZ-OLKYXYMISA-N 498.560 4.323 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 170612587 OWEJXHLHUPFABP-LMMHAMTPSA-N 470.591 4.323 0 40 JIAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc12 222597931 KZDOURWRFYVLNY-GFCCVEGCSA-N 469.346 4.230 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1 222837789 UDISZIWTCXALML-DEOSSOPVSA-N 466.965 4.114 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223280570 WXYKIAGYOHPLER-MHZLTWQESA-N 474.601 4.031 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(Cl)cc2C)cc1 223600472 QUHDVOQDQBMXSQ-UHFFFAOYSA-N 487.021 4.485 0 40 JIAB Cc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 223912547 FNYSDUKVQRQGLL-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(C)cc1)S(C)(=O)=O 223926917 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MFELNRVMLWJFGU-ZHRRBRCNSA-N 455.860 4.365 0 40 JIAB CSCC[C@H](NC(C)=O)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 257266937 MFFGMLAHYJFYGE-RZDNYABWSA-N 481.058 4.064 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC(Cc2cccc3cccnc23)CC1 257285136 PFUVTASQJAFTJA-UHFFFAOYSA-N 457.574 4.331 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1C 408561481 SXECLDKEJXTZHH-HNNXBMFYSA-N 454.951 4.226 0 40 JIAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 408599467 HOPROMPNIHVQCO-UHFFFAOYSA-N 481.361 4.203 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccccc3)CC2=O)cc1 408638286 QUGVYSTVLLGRPV-NQIIRXRSSA-N 451.519 4.201 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408658702 KCCRKQVGTSQVOP-AHRSYUTCSA-N 478.932 4.063 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408661940 OYKGNEOWYRHYKU-RTBURBONSA-N 454.910 4.124 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408663957 YLFOXBMOCOKCGR-HTUUBCJYSA-N 462.933 4.004 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1ccc(Cl)cc1 408700605 ISUZRPFKDDYQKA-UHFFFAOYSA-N 497.082 4.432 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O)Nc1ccc(F)cc1 408881892 OBRZRPSSWUORLI-ODLFYWEKSA-N 466.446 4.459 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 409025815 XNLRMTRZCZXUDU-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)N(C)C3CCN(C)CC3)CCOCC2)c1 643550887 RYNLFABXNOTOOG-UHFFFAOYSA-N 454.586 4.393 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2CC1CC1 643577462 LRGTUXFVTFLVJL-FTJBHMTQSA-N 477.653 4.082 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2cc(CC(C)C)nn2C)Cc2cc(F)c(F)cc21 643581158 AZHIRZCEAMXOMF-UHFFFAOYSA-N 489.611 4.008 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccccc1Cl)CC2 643581713 SYYNZSYWHPJAHS-QHCPKHFHSA-N 478.077 4.160 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 902495 VGLVBUNFPDQUII-DEOSSOPVSA-N 462.525 4.461 0 40 JIAB COC(=O)c1cc(=O)n(CCc2ccc(F)cc2)/c(=N/c2cccc(C(F)(F)F)c2)s1 1441984 PLYRDCCBLXMUSE-QOMWVZHYSA-N 452.429 4.329 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1c2ccccc2Oc2ccccc21 2458956 PXSOLGNMWWKPDW-UHFFFAOYSA-N 458.499 4.154 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)CSC3)cc1 2476126 CUEYVSOGKBSQDW-UHFFFAOYSA-N 470.620 4.210 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)c3ccc(OC)c(OC)c3)nc3ccccc3c2=O)c1 2645842 XEMVPXRCOISWBV-UHFFFAOYSA-N 492.553 4.395 0 40 JIAB CC(=O)c1cccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)c1 2658170 JTIANTVVOWKURP-UHFFFAOYSA-N 479.396 4.325 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=N1 2704254 URCMTVTUDJLNQA-WSDUQJHMSA-N 476.982 4.041 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c(c2=O)SCC3)cc1 2719891 SXLPZBDSOSYKFT-UHFFFAOYSA-N 475.542 4.288 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(C(C)C)s2)cc1 3643849 WHMTYJNEORIHML-SFHVURJKSA-N 461.499 4.304 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656029 XADAKPNQCWNMGE-QHCPKHFHSA-N 469.449 4.054 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cc(Cl)ccc3C)cc2c1 6407552 OTBYEEZSUPACSJ-NRFANRHFSA-N 475.010 4.477 0 40 JIAB CC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(C)(C)C)ccc1OCCOCCO2 8892734 NCFQFJCHBMCHPQ-UHFFFAOYSA-N 458.551 4.449 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nc(-c3cccs3)n[nH]2)cc1 9315137 GSIRGKFCNXHBQZ-UHFFFAOYSA-N 493.614 4.245 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 9378837 FXLHHLWLTVKFKD-IIBYNOLFSA-N 469.586 4.449 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9379626 SMQNPXLDCMSZKM-YCAMKHIRSA-N 469.928 4.369 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nnc2-c2c[nH]c3ccccc23)cc1 9382534 OLCQHCMHMWMHKL-IBGZPJMESA-N 477.590 4.202 0 40 JIAB CCCCN1C(SCC(=O)Nc2cc(Cl)ccc2OC)=NS(=O)(=O)c2ccccc21 9530324 ARYYEFCYCCIZEM-UHFFFAOYSA-N 468.000 4.385 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9533727 FRUYKVYCWFZUID-PIKZIKFNSA-N 481.508 4.367 0 40 JIAB COc1cc(OC)c([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccccn2)cc1OC 9580189 SMPDBWBJKLUDIN-JOCHJYFZSA-N 462.433 4.103 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1ccc2c(c1)OCO2 9600019 QJPHJKSHNORWPG-UHFFFAOYSA-N 493.364 4.012 0 40 JIAB COc1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(F)cc2)c1 9601434 GQFOWLQRFRRXFB-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1Cc1ccccc1 9631702 RRSDXIDCSCWYHA-UHFFFAOYSA-N 462.531 4.397 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N1CCc2ccccc2C1 9699072 QZDWRXVQTZWYRK-UHFFFAOYSA-N 462.619 4.433 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc3cccnc23)sc2c1CC(C)(C)NC2(C)C 9712607 CSLAOOAKFQQTLZ-UHFFFAOYSA-N 495.601 4.428 0 40 JIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@@H]2c2cccs2)cc1 9778504 FBFSGTIRQHZGRH-NBGIEHNGSA-N 486.597 4.436 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)c(C)c1C 9884923 XEONWQYXBDKQDN-UHFFFAOYSA-N 456.564 4.248 0 40 JIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc4ccccc34)cc2)c1 10314207 SBGBYQNDJLXBAE-UHFFFAOYSA-N 495.582 4.264 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1)c1cccc(Cl)c1 10357824 LPRUVFNVNFHRMO-UHFFFAOYSA-N 458.923 4.257 0 40 JIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 11208786 FFFJWJMFNOELIC-UHFFFAOYSA-N 497.926 4.362 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1 12478291 CWUJKVMVVGOESB-DEOSSOPVSA-N 486.576 4.239 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1C 12487188 UMMLNXFLAMFLKB-SANMLTNESA-N 485.540 4.310 0 40 JIAB Cc1cccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)[C@@H]3CCS(=O)(=O)C3)c2=S)c1 12588550 VMQNOEOENITRLO-LJQANCHMSA-N 463.028 4.109 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccco3)c(=O)cc1[C@@H](NC(C)=O)CC2 12657282 PFWWEZWTUCRLHY-FQEVSTJZSA-N 464.518 4.068 0 40 JIAB biogenic CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 12707802 QXTJEGCCOUXMCX-NRFANRHFSA-N 452.530 4.194 0 40 JIAB CCCn1c(S[C@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3 12815586 HHVGGEZVWYHFKL-MRXNPFEDSA-N 498.674 4.243 0 40 JIAB COc1ccc(-c2nc(CC(=O)NCC(=O)Nc3cccc(Cl)c3C)cs2)cc1OC 12922915 NONMOHFMQLCLIS-UHFFFAOYSA-N 459.955 4.087 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)[C@H]1c1ccc(OC)cc1 12991042 YKEBBJKIFJEVIE-PGRDOPGGSA-N 478.998 4.081 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1nc(-c2ccccc2)cs1 12994862 PTYPOURDUGDXAM-UHFFFAOYSA-N 473.396 4.390 0 40 JIAB O=C([C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 13163311 XVTWYWRKUKHLJX-QHCPKHFHSA-N 471.586 4.081 0 40 JIAB CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NC(=O)NCC(C)C)c2C1 13525447 QEDDDBLCSQVWCA-QGZVFWFLSA-N 453.583 4.415 0 40 JIAB Cn1ncc(Cl)c1C(=O)N1CCN(C(=O)c2sc3cc(Cl)ccc3c2Cl)CC1 13958927 CEZVTXCVQCZKMG-UHFFFAOYSA-N 457.770 4.193 0 40 JIAB CC(C)(C)OC(=O)N[C@@]1(C(=O)O)CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 15446395 OKUJPWRCQQVACO-SANMLTNESA-N 466.534 4.379 0 40 JIAB CCCCCCOc1ccccc1/C=c1\sc2nc([C@@H]3COc4ccccc4O3)nn2c1=O 16742280 FZPNSAPXRYKGQF-FLVGQNKLSA-N 463.559 4.170 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC)c(OC)c2)cc1 17208304 JKFLMMXERSHPJF-UHFFFAOYSA-N 466.519 4.200 0 40 JIAB S=c1oc(-c2ccccc2)nn1CN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1 19367073 HBAPQLWHQNQERP-UHFFFAOYSA-N 466.592 4.291 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c(C)n2n1 19684204 OYZXMSUWFLGZLW-UHFFFAOYSA-N 460.535 4.436 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OC)c(CN3CCOCC3)c2)cc1 19707583 MCKMUGODDKDTJT-SANMLTNESA-N 459.546 4.307 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1c(C)cccc1C 20009546 MSLWJZSRTXJPDY-HXUWFJFHSA-N 472.994 4.494 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(F)ccc2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014950 BIJFYXIVIBVWPO-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1C 20079815 JMNAOXJDGWIGKQ-SANMLTNESA-N 489.668 4.286 0 40 JIAB CSc1cccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)c1 20323616 UBKANRMZCXWJBL-BZZOAKBMSA-N 465.556 4.201 0 40 JIAB COc1cccc2cc(C(=O)Nc3cccc(C)c3C)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 20323691 VGFHOHBHRYACHB-SGEDCAFJSA-N 491.569 4.413 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccc(C)cc3n2)c1 21100190 IPRIRZOUZOTSNE-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1ccc(C)c(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1 21797527 UEBKADOTKHEFMY-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB COc1ccc(NC(=O)c2cnc3ccccc3n2)cc1S(=O)(=O)Nc1ccccc1Cl 21877136 OFXMHVVOPNPJAJ-UHFFFAOYSA-N 468.922 4.345 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3nc(-c4ccccc4)no3)CC(C)C)C2)cc1 22255573 XXDRGVGZWQBRDC-QFIPXVFZSA-N 496.633 4.131 0 40 JIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C(C)C)CC3)cc1 22699027 JHYOGWLYCMKRPW-UHFFFAOYSA-N 492.711 4.465 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c1 23127003 CLDQFZSQPKPOPL-UHFFFAOYSA-N 451.573 4.079 0 40 JIAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC[C@H](c4nc5ccccc5o4)C3)ccc21 24692673 RCSQUNAUWDSJFA-KRWDZBQOSA-N 472.522 4.225 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccc(F)cc3)o2)cc1 27755453 BSICQRNRXRDEDT-MZKRTTBSSA-N 490.409 4.392 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 32624158 BIRDAOLMKXRIRL-KNKQGSTJSA-N 462.399 4.498 0 40 JIAB COc1ccc(OCCN(C)C(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 32879885 OYQYPLIEBBNIHC-UHFFFAOYSA-N 464.484 4.104 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccccc1C(=O)NC1CCCC1 32945538 HQMLOKMJTGHSTD-SDNWHVSQSA-N 458.461 4.156 0 40 JIAB COc1ccc(NC(=O)COc2ccc(-c3noc(-c4ccccc4)n3)cc2OC)c(OC)c1 33013076 AGENFOYCYISZLX-UHFFFAOYSA-N 461.474 4.447 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N(C)C)ccc2n1 33087813 UVCUNUJOEIMWPL-UHFFFAOYSA-N 480.011 4.186 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2c3cc(OC)ccc3n(C)c2c1=O 33287527 RISCZTPDYVXWSW-UHFFFAOYSA-N 450.564 4.264 0 40 JIAB Cc1ccc(-c2ccc3nnc(CCC(=O)NCc4ccc(Br)cc4)n3n2)cc1 33309543 UMLRDWKXZYBTBZ-UHFFFAOYSA-N 450.340 4.111 0 40 JIAB Cc1nc2c(C(=O)N[C@@H](C)c3ccccc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 35682948 RDEWWUMOEWNCFV-UWJYYQICSA-N 474.586 4.257 0 40 JIAB COc1ccc2c(c1)c([C@H](C(=O)O)N1CCC(Cc3ccccc3)CC1)cn2CCC(=O)O 36365090 LOSGLQKKCMHKKR-RUZDIDTESA-N 450.535 4.205 0 40 JIAB Cn1ncc2c(SCC(=O)N3N=C(c4cc5ccccc5o4)C[C@@H]3c3ccco3)ncnc21 37136554 FHYMUBDTPNECFV-QGZVFWFLSA-N 458.503 4.173 0 40 JIAB Cc1cc(Nc2cc(NC3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1 38339194 JRUNLHYVTPCJHS-UHFFFAOYSA-N 478.626 4.258 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc1OC 40135132 QGCCIJATXSLCJX-ZHACJKMWSA-N 471.985 4.157 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 44884442 CHUDLYIEVAPICZ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N(Cc1ccccn1)[C@H]1CCSC1 48310756 IJHNYBGFLNRYEJ-FQEVSTJZSA-N 494.082 4.448 0 40 JIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCCC(C)C)C4)nc23)c1 49421328 RFGRGAORHWZLCG-QGZVFWFLSA-N 454.596 4.039 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccccc4OC)cc3)cn2)cc1 49422187 ZNPGUDYDLZQSTB-UHFFFAOYSA-N 456.502 4.453 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@H](Cc2ccccc2)c2ccccc2)c1 57336005 GZSAUKZSCKJITP-JOCHJYFZSA-N 472.010 4.102 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4F)[nH]c3c2)o1 58175592 MDSNCZQNQYEAPT-UHFFFAOYSA-N 470.526 4.215 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CNc3ccccc3CN3CCOCC3)cc2)cc1 62591898 ADCHDMYNUMKZPK-UHFFFAOYSA-N 488.588 4.220 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(F)c(Cl)c4)ccn3n2)cc1 67261215 JVDWJIGOVMYSAX-UHFFFAOYSA-N 468.916 4.061 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1cc(Cl)cc(Cl)c1 67694877 IRPWLMPBJBMQTF-UHFFFAOYSA-N 478.332 4.358 0 40 JIAB C[C@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc(N2CCOCC2)cc1 89552936 DZSVEUQKJLEPGX-INIZCTEOSA-N 455.609 4.106 0 40 JIAB Cc1nc(Cn2cnc(-c3nc(C(=O)NCc4ccc(F)cc4F)c4ccccn34)c2)cs1 96037959 FSJKEKKTYKMXRK-UHFFFAOYSA-N 464.501 4.219 0 40 JIAB Cc1n[nH]c(O)c1[C@H](c1ccc(-c2ccc(C(=O)OCC(C)C)cc2)o1)c1c(O)n[nH]c1C 96193498 PBKZEJLHAHGNAH-UHFFFAOYSA-N 450.495 4.414 0 40 JIAB NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)CC1 96775254 PLGVWUAVUSDMOK-ISKJQRHJSA-N 468.648 4.130 0 40 JIAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc(C)cc1C 101160742 YBRSGXQZTVHSLL-UHFFFAOYSA-N 452.580 4.398 0 40 JIAB CC(C)(C)c1cc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@@H]2c2cccnc2)no1 101377050 DIHFSUQZBLHIPR-CQSZACIVSA-N 455.544 4.230 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102045098 FBYLDESKLDRYKD-ZKXLYKBJSA-N 489.617 4.320 0 40 JIAB CCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(Br)cc2)cc1 102820800 RTWFOGXUINYELC-LJQANCHMSA-N 483.322 4.280 0 40 JIAB CCCNC(=O)[C@H](C)NC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 104739494 HOZHTVYOIUDDGO-FJSNCCPHSA-N 471.557 4.485 0 40 JIAB CCOC[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218240630 IFXFCJYVWYTJQT-GBESFXJTSA-N 458.805 4.024 0 40 JIAB CCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 222951397 ASONNZTZNQWTOH-DLBZAZTESA-N 454.381 4.404 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1I 223333186 VYLQRJTXVMBGJP-ZWKOTPCHSA-N 478.359 4.397 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1C(C)C 223339360 FKXFTXCFIKQTLJ-QZTJIDSGSA-N 464.653 4.467 0 40 JIAB Cc1cccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1C 223929948 JFCIQFMGLIREAP-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB CCCC[C@H](CC)CNC(=O)CCCN(c1cc(OC)c(Cl)cc1OC)S(C)(=O)=O 224916543 IXYDJKUNKVRTML-INIZCTEOSA-N 463.040 4.236 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1 225260141 KKDQURRVKIWHJC-GOSISDBHSA-N 461.400 4.470 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccccc1Cl 225565565 DSTQHOWAOCWTJF-HSZRJFAPSA-N 450.966 4.413 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c1C 225569370 GDWGNBPXTFNMMT-IZZNHLLZSA-N 491.661 4.456 0 40 JIAB CN(c1ccc(CC(=O)N2CCOc3ccccc32)cc1)S(=O)(=O)c1ccc(Cl)cc1 225985807 FMPSRXDNTZHNCC-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082820 BEAVPIBDMSVWNY-IBGZPJMESA-N 487.419 4.319 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500334 DFMNDHCYDBWBJE-GGAORHGYSA-N 450.587 4.483 0 40 JIAB CN1CCN(c2cc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5cnccc5c3)C4)ccn2)CC1 257208852 BNUTUSVYUDBWAN-UIOOFZCWSA-N 455.606 4.008 0 40 JIAB CC(C)(Oc1ccc(F)cc1)C(=O)N1[C@H](Cc2cccc(F)c2)C[C@@H]2NC(=O)CCCC[C@H]21 257235434 GXUZIZMKUXULMD-AKIFATBCSA-N 456.533 4.393 0 40 JIAB CCC(CC)C(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257284888 PESQJJLXLJRZSW-XMMPIXPASA-N 451.007 4.013 0 40 JIAB CC(=O)N1CCN(C(=O)c2ccccc2-c2ccccc2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 257306841 SWFOWHGCKOUQKO-QFIPXVFZSA-N 452.558 4.393 0 40 JIAB COc1ccc(CN(Cc2ccccc2)C(=O)COc2cc(OC)ccc2C(=O)O)c(OC)c1 257318427 VNWGFIVQIGGASG-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)C2(c3cccc(C)c3)CCOCC2)C[C@]12CCCCC(=O)N2 257325752 WUGNEMLVDJAZSM-PWUYWRBVSA-N 476.617 4.107 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(C)c1 408562214 YFEQBEVCBUJXIB-VWLOTQADSA-N 468.663 4.494 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 408593859 NSYCSLWDQDGRJU-JTQLQIEISA-N 451.759 4.351 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)cc1 408624691 RDQJVVBRJOIRQS-UHFFFAOYSA-N 458.580 4.379 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc5ccccc45)c3)C(=O)[C@@H]21 408658165 IBZUIXPDDYEESU-OXCRQBJNSA-N 480.520 4.337 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(=O)OCC(C)C)c1 408660444 LMWRHIHNDDSRCF-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3)C(=O)[C@@H]2C1 408673658 XJGAEPDVESOULF-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB COC(=O)c1c(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCCC2 408702555 BRENRZVBMMDGHO-UHFFFAOYSA-N 484.599 4.494 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409013303 UILDHHVZKBBQFK-NWGMWSOJSA-N 499.541 4.350 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 409054514 AYVFCVQQGBHAHV-UHFFFAOYSA-N 477.355 4.418 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 409123971 INXAEGUCXQVSFN-IBGZPJMESA-N 495.601 4.058 0 40 JIAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2cccc(Cl)c2Cl)c(=S)n1C 409168515 LWNGRSBWUQYJLH-UHFFFAOYSA-N 464.378 4.135 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 409169815 RUHYCSQYWINUJP-OAQYLSRUSA-N 467.595 4.072 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C1=O 409246211 GLIBMRRQRLNQEP-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1cc(C)cc(C)c1 409390700 VGHVLWKGCCCVJH-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB O=S(=O)(c1ccc2c(c1)OC(F)(F)O2)N1CC[C@@](F)(c2cccc(C(F)(F)F)c2)C1 1668768933 RCRHJQNUXCTJCI-INIZCTEOSA-N 453.360 4.286 0 40 JIAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1C 878893 GHVDPAAJCIPFFG-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1ccncc1 977050 LEYCDLIYVPEQDL-UHFFFAOYSA-N 459.531 4.271 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl 1336024 RJXCGFZTNOZDIW-IBGZPJMESA-N 496.995 4.471 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C)cc3)C2=O)cc1 2103570 MWAAKLWQNZISNC-LITSAYRRSA-N 479.580 4.413 0 40 JIAB biogenic O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 2483616 UJNXZJDNEGQXLB-UHFFFAOYSA-N 470.601 4.457 0 40 JIAB NC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)sc2c1CCC2 2635957 OJVRZSHUYCJLLK-UHFFFAOYSA-N 483.160 4.140 0 40 JIAB O=C(Nc1nc2c(F)cccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 2723808 CVHCVSYUXKZDQV-UHFFFAOYSA-N 467.547 4.435 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3318999 QEKGHDKIIWILNA-UHFFFAOYSA-N 489.519 4.469 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)cc1 4164835 LPXLYOIGSDLHDC-AZUAARDMSA-N 460.456 4.491 0 40 JIAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 8587424 KTQWLXNLJLYSBR-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB CCc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 8683159 OCLZKYIGYFIDKF-GAPPKZSKSA-N 457.636 4.429 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 8835225 IQISBYYSIHDHSS-UHFFFAOYSA-N 474.174 4.361 0 40 JIAB CCCCN(CCCC)C[C@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 8856868 BJRPPMUJORFDKM-QHCPKHFHSA-N 462.656 4.462 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N 8862370 KLLUIYCKHMJGOM-GFCCVEGCSA-N 459.000 4.234 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccc(NC(=O)c2cccs2)c1 8896295 GOPSBBSHGHDKJO-UHFFFAOYSA-N 496.548 4.141 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1 9116903 VIKICWFVIUDRTN-UHFFFAOYSA-N 465.560 4.101 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccc(O)cc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 9215913 PPUFKTPRGYIQNU-SPKZCENISA-N 490.606 4.128 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)n3C)cc2C1 9255877 ZTXKNMYZLBWAMW-STQMWFEESA-N 482.635 4.347 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@H]2C)cc1S(=O)(=O)N1CCCCC1 9336703 HZTBKZXVRYPOGP-UGAXZCSASA-N 460.621 4.090 0 40 JIAB CC(C)C[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)c2ccccc2C1=O 9372901 RMNJVPCZLQCMLV-NRFANRHFSA-N 473.495 4.065 0 40 JIAB CCOc1ccc(C(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 9376717 PXPGDIVZVDAAGU-UHFFFAOYSA-N 451.445 4.410 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)c4ccc(N5CCCC5=O)cc4)c(=O)c3s2)cc1 9376806 OZOMGNSHHGBPFQ-UHFFFAOYSA-N 459.527 4.143 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](OC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 9586800 RZAOHPKVWUTIEN-VWLOTQADSA-N 486.524 4.385 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1C 9601294 DHKUCVBZCFKGAA-UHFFFAOYSA-N 470.522 4.063 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C)cc1-c1nc2c(C(C)(C)C)nn(C)c2c(=O)[nH]1 9601644 YOUPTKDITSXMGO-UHFFFAOYSA-N 495.605 4.129 0 40 JIAB O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9670222 UATBIAQCTTWPPX-MZNJEOGPSA-N 493.566 4.191 0 40 JIAB CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(C)cc3)c2=O)CC1 9725927 MKVYQPLMHDMYJZ-UHFFFAOYSA-N 467.635 4.304 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 9823100 GATJZJAZYUROCB-UHFFFAOYSA-N 461.541 4.302 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cc12 12539211 BYUGTVXMXHWERP-UHFFFAOYSA-N 453.451 4.059 0 40 JIAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)CC1 12590889 KXWIOBXACIUBDK-KRWDZBQOSA-N 486.041 4.241 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1 12603594 NNEITHLVWXTOOD-RUZDIDTESA-N 481.508 4.071 0 40 JIAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1)N1CCCCCC1 12637234 GKVMDUZWSMZELF-UHFFFAOYSA-N 488.631 4.235 0 40 JIAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2)CC1 12692043 GEWHPOVJLKSEKP-UHFFFAOYSA-N 493.629 4.086 0 40 JIAB CCOc1cc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc(OCC)c1OCC 12748765 COCHNTHIOHLMFC-UHFFFAOYSA-N 483.561 4.389 0 40 JIAB O=C(CN(CCc1cccs1)Cc1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12759843 QQSWJQXVAQAUNO-UHFFFAOYSA-N 489.688 4.278 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2 12763106 BDVPHBODJNFULS-UHFFFAOYSA-N 483.318 4.125 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccccc1OCCOc1ccccc1 12775324 VZZJXDOZDFUXOT-JOCHJYFZSA-N 452.576 4.009 0 40 JIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccccc2I)c(OC)c1 12781206 CELZGNDYLQQSTF-SFHVURJKSA-N 466.319 4.084 0 40 JIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)C1=O 12785223 SFPRLNXLHLLGJR-AHERIEHWSA-N 458.002 4.218 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NC(C)(C)CC)cc32)cc1 12876016 ORWRUOCIBGTIHT-UHFFFAOYSA-N 451.567 4.310 0 40 JIAB CCOCc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)oc2ccccc12 12935035 LXZKGWVMIGSZDK-UHFFFAOYSA-N 455.942 4.019 0 40 JIAB C[C@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 12942319 QGJNKTDZFQIPOO-AOMKIAJQSA-N 490.585 4.346 0 40 JIAB CCN(CC)CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 12991423 USMBRCLLUOMEOR-NHCUHLMSSA-N 487.666 4.326 0 40 JIAB CCOc1ccccc1-c1nnc(SCC(=O)NC2c3ccccc3-c3ccccc32)n1N 13010318 IGIHHFZNUPFODE-UHFFFAOYSA-N 457.559 4.036 0 40 JIAB Cc1ccc(CNC(=O)c2nnc(COC(=O)c3c(C)nn(-c4ccc(F)cc4)c3Cl)s2)cc1 13018950 ZMQRRBSEBQRTRT-UHFFFAOYSA-N 499.955 4.420 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 13128450 HJMYYBGUJVMGKT-IBGZPJMESA-N 478.980 4.324 0 40 JIAB COc1ccc([C@@]2(c3ccc(OC(C)=O)cc3OC(C)=O)C[C@H](c3ccccc3)NC(=S)N2)cc1 13572641 AGUXLENKMNJEQJ-SHQCIBLASA-N 490.581 4.399 0 40 JIAB O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 13583602 JGPAJLOOMGBTKV-UHFFFAOYSA-N 496.032 4.444 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1 13880448 SDBANKADJKFXCW-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1cccc(C)c1 13940728 VYVIZFFBZWWKBG-JLPGSUDCSA-N 458.539 4.232 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@@H](O)COc1ccc(Br)cc1)NCc1ccccc1 14290345 SEZRRJLBMYAPDZ-HXUWFJFHSA-N 494.389 4.098 0 40 JIAB CC(C)(CC(=O)NCCCOC12CC3CC(CC(C3)C1)C2)CC1=NS(=O)(=O)c2ccccc2N1 15826764 IMBAHBRUQGXLFS-UHFFFAOYSA-N 487.666 4.497 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)s1 16397164 QMCQTRIUJSMSBW-HSZRJFAPSA-N 474.692 4.060 0 40 JIAB Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(-c3ccccc3)csc2c1=O 16844982 MQUQEPPSWBWQKU-UHFFFAOYSA-N 451.529 4.122 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCc2ccccc21 20007468 FONWCRXRDPGHCX-BJKOFHAPSA-N 478.614 4.087 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1C 20008683 JZFYHWDQWFZEKV-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB Cc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccccc2)cc1Cl 20323606 LAZPDKFCVABQCO-RWEWTDSWSA-N 467.934 4.441 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1ccccc1 20568075 NCIFRIUEOJQPQB-KRWDZBQOSA-N 485.993 4.236 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cncc(Br)c2)CC1 21576580 WPOHYAMERQPYGJ-UHFFFAOYSA-N 465.779 4.199 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1 22231089 HMFVZBVWFZBTQR-UHFFFAOYSA-N 489.391 4.433 0 40 JIAB O=C(CN1CCCN(Cc2ccc(Cl)cc2)CC1)Nc1cc2c(cc1Br)OCCO2 22845504 JBKFOLDEHZHYEK-UHFFFAOYSA-N 494.817 4.020 0 40 JIAB C[C@H](OC(=O)c1sccc1-n1cccc1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 22888465 UHHLKYYRIUDYBW-LBPRGKRZSA-N 463.437 4.088 0 40 JIAB COc1cccc([C@@H](CNC(=O)CNC(=O)C2CCCCC2)c2c[nH]c3ccccc23)c1OC 23600614 GTPVSUYWKHAJPD-JOCHJYFZSA-N 463.578 4.130 0 40 JIAB Cc1ccc(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1 24286689 KERUVFYCHPJODY-UHFFFAOYSA-N 492.601 4.187 0 40 JIAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)o1 24787805 FLBCHZTXXXXGLH-INIZCTEOSA-N 484.553 4.318 0 40 JIAB COc1cc(COC(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)ccc1OC(F)F 25687662 SVYMQAQYDOQVRE-UHFFFAOYSA-N 452.413 4.353 0 40 JIAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc2c(c1)OCO2 32127073 QBAQJMKDCBDHBN-UHFFFAOYSA-N 453.907 4.448 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)[C@H]1CCCN(c2nc3ccccc3s2)C1 32933259 FMNVOAQLMBWQSR-IBGZPJMESA-N 489.601 4.497 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc2c(c1)OCCCO2 33087531 RGVUOCXNANXPTC-UHFFFAOYSA-N 482.562 4.018 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272032 CWPZTPLQZGQGJR-UHFFFAOYSA-N 477.586 4.439 0 40 JIAB Cc1cc(C)cc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C5CC5)no4)c(=O)c32)c1 33281264 FVPAVJJQGJILFG-UHFFFAOYSA-N 482.544 4.224 0 40 JIAB COC(=O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c(C)c1 33385183 YICFPWSGXACVMX-MOSHPQCFSA-N 468.531 4.090 0 40 JIAB O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 45731526 HUWNJLNTIRITTP-UHFFFAOYSA-N 475.467 4.482 0 40 JIAB COc1cc(F)c(S(=O)(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)cc1OC 48304314 VVINWFRPSIULKO-UHFFFAOYSA-N 495.370 4.392 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(Br)c4)no3)c2=O)cc1 48985892 BOLCHLDLXDHHNL-UHFFFAOYSA-N 495.358 4.383 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 57608395 FQJSXFSTBABUAB-JYFHCDHNSA-N 499.619 4.104 0 40 JIAB C[C@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cc(Cl)ccc1Cl 69508701 JKRAINRERUDJPU-YBTHPKLGSA-N 451.331 4.493 0 40 JIAB Cc1c(C(=O)O)sc2nc(/C(=C/c3ccc(N4CCOCC4)cc3)c3ccccc3)[nH]c(=O)c12 95926798 RTVPCPDPMLTCQE-HMMYKYKNSA-N 473.554 4.417 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 100868709 MDYJMTVBUCUDLE-GVAUOCQISA-N 458.514 4.372 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CN1CCN([C@H](C)c3nc4ccccc4s3)CC1)C2=O 103499416 DRTMKADQNKGQSZ-GAKIBJFNSA-N 469.655 4.069 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc12 222589660 GOJALGJGWRADDT-UHFFFAOYSA-N 462.527 4.250 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 223510105 RLVJCBVDIUSEEH-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1I 223524294 OFBZAWWNCXJJCC-RBUKOAKNSA-N 489.386 4.199 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 223610043 ITWLROQXRISJJK-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB CCCC[C@H](CC)CNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002767 FDBNCSHIQGMGNS-QFIPXVFZSA-N 471.667 4.139 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 224645765 SVMIBONRJFUCPP-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224653620 JTCSQVZQSNRXBI-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3cccc(OC)c3)S(C)(=O)=O)cc2)c1 224693806 IALWBBQTOAMPSV-UHFFFAOYSA-N 454.548 4.060 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1-c1ccccc1)c1ccc2c(c1)OCCO2 224795360 HAWNJUXGLLHEJP-UHFFFAOYSA-N 466.559 4.310 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(=O)(=O)c2ccccc2)cc1 224808440 KWIYXUGUFMMCHW-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)ccc21 225079553 QRGACIYBLIBLQQ-UHFFFAOYSA-N 485.562 4.056 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 225390829 BFDHNVMLHNHFIM-XZOQPEGZSA-N 493.614 4.073 0 40 JIAB COc1ccc(-c2noc([C@H](C)O)c2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 225431598 PEBHESSCYPKNNR-HNNXBMFYSA-N 475.467 4.385 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)cc1 226046819 NNVQHMDUBGLECJ-UHFFFAOYSA-N 482.606 4.132 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 226057718 YUOJHCJIYFAINU-UHFFFAOYSA-N 459.593 4.167 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(c5ccccc5)C(=O)[C@H]43)[C@H]12 226701148 BHJSDCOHXOKJEQ-XTAXBSOOSA-N 490.606 4.123 0 40 JIAB COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)C2)n1 257248400 JDMFZQPUTXQJSK-NRFANRHFSA-N 484.560 4.495 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCOCC1 257326194 WWFHIBSHLQBALX-RUZDIDTESA-N 490.522 4.256 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(C)(=O)=O 408615780 SDVTWDZMWJFXSU-UHFFFAOYSA-N 486.977 4.293 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(NC(C)=O)cc3)o2)sc(C)c1C 408639433 WVICTHUQHZCJRN-UHFFFAOYSA-N 474.564 4.281 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)c2)CC1=O 408658412 JGGMQMLWIZDTQV-WIVCMICYSA-N 492.959 4.309 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1 408664843 KUFSQVGEESBAGO-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408675117 SGNFVNZBWNOGNH-UHFFFAOYSA-N 482.558 4.217 0 40 JIAB Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(CCCc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2 408733987 UEFPRNSTYLMCRH-JWQCQUIFSA-N 489.575 4.338 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)NCCc1ccccc1 408979921 DLGYHTCNHVZEPO-DODAUVCRSA-N 489.622 4.059 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1 408984843 NBMDZLPLLBEIRC-DODAUVCRSA-N 489.622 4.325 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)cc1OC 409015372 RTSCJEXWFMFUFS-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061858 JHJSPJNTBJQKOX-JFQOFFPWSA-O 483.375 4.408 0 40 JIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1 409153614 DNSJQDIKOYBLMJ-LICLKQGHSA-N 477.336 4.141 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C1=O 409211937 ORCWVCHTMPHFBV-OOWUWCJESA-N 469.515 4.292 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(-c4ccc(C)cc4)cs3)n2C)cc1 409347202 MTGXZUGNTLSWEY-UHFFFAOYSA-N 492.630 4.467 0 40 JIAB CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cccc1OC 409365975 YHBJHUWRWCYHOF-OQLLNIDSSA-N 466.437 4.186 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409390909 YHORHINEEHIMGP-UHFFFAOYSA-N 496.585 4.241 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cc(Br)ccc1O 409411720 KLYQQAOCGTTXFQ-UHFFFAOYSA-N 463.357 4.173 0 40 JIAB CCN1CCCCCN(C(=O)c2ccncn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583105 HDAOKPNOGJPQRM-QHCPKHFHSA-N 472.589 4.255 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 672187 NKJMKCQEROWKSJ-CVEARBPZSA-N 482.894 4.177 0 40 JIAB Cc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 1097872 JLHOUUOBCKOAAA-XNTDXEJSSA-N 477.611 4.273 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 1290019 PFNKGIDDNCMMAZ-AWEZNQCLSA-N 468.859 4.456 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2124472 ZIOIZKBNJBSFQR-HOYKHHGWSA-N 471.509 4.128 0 40 JIAB biogenic Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)c(C)n1C[C@H]1COc2ccccc2O1 2635146 MVDADTQEBGDKEP-KRWDZBQOSA-N 454.910 4.220 0 40 JIAB Cc1ccc(N2CCN(S(=O)(=O)c3ccc(Br)cc3Br)CC2)cc1C 2693039 OROPLCYUPHELRL-UHFFFAOYSA-N 488.245 4.339 0 40 JIAB Cc1ccc2c(COC(=O)c3ccccc3C(=O)c3ccc4c(c3)OCCO4)cc(=O)oc2c1 3518609 HDYNDBDEYPDTBE-UHFFFAOYSA-N 456.450 4.461 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(N2CCOCC2)cc1 6146637 FRGUMVTWSCXNGT-UHFFFAOYSA-N 469.538 4.024 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCO3 6446406 FSIOWNQACRJIMD-UHFFFAOYSA-N 496.972 4.344 0 40 JIAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]12)c1cccs1 8296666 UBNRJAPELUHDHJ-ICSRJNTNSA-N 451.935 4.034 0 40 JIAB biogenic,in-vitro Cc1ccc(CCNc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1 8589283 KDDDGJTVDAKTRG-UHFFFAOYSA-N 463.588 4.443 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4F)c3)nc2s1 8607236 BPFBRQWNMLFMDU-UHFFFAOYSA-N 466.494 4.023 0 40 JIAB C[C@H]1CCc2c(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)N4CCCCCC4)c3)csc2C1 8692297 VISCUNXLTPOFML-KRWDZBQOSA-N 490.647 4.233 0 40 JIAB aggregator COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCCC2=O)ccc1C 8744930 FVIMNWNMHYBVLF-UHFFFAOYSA-N 479.558 4.184 0 40 JIAB Cc1ccc2nsnc2c1S(=O)(=O)N(Cc1ccco1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 8828578 JKJKHLSLKJOMIN-UHFFFAOYSA-N 494.598 4.442 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 8846102 HRJQGHKHKFYFGY-QHCPKHFHSA-N 472.497 4.268 0 40 JIAB CCOC(=O)N1CCN(c2ncnc3c2sc2nc(C(C)C)c4c(c23)CC(C)(C)OC4)CC1 9282781 LEXFYDCELYOYEM-UHFFFAOYSA-N 469.611 4.493 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)CCC(=O)c3ccc(F)cc3)c2)cc1 9284459 ITTMBQIGCNHGLH-UHFFFAOYSA-N 486.521 4.245 0 40 JIAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@H]3CCCO3)c3ccccc32)cc1C 9394720 MEANQQXQNYNIFI-OAQYLSRUSA-N 465.619 4.075 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9451362 ABMMHAJLZNYBMI-XMMPIXPASA-N 498.645 4.319 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2CCCN21 9451631 KEVRPFKPSLACSC-MANSERQUSA-N 462.855 4.194 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(F)c(F)c1F 9502722 CNAMMMXKQKJTQF-UHFFFAOYSA-N 455.285 4.450 0 40 JIAB O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1 9515674 UDDDHNDYXLOIPH-UHFFFAOYSA-N 469.613 4.172 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1 9588873 MJGZYNGWXXHECT-MRXNPFEDSA-N 459.531 4.486 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3c(C)cccc3C)n2-n2cccc2)cc1OC 9707886 GETSWIMFTFWSOJ-UHFFFAOYSA-N 477.590 4.347 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(F)cc3c2=O)cc1 9857357 JVUSAQKAMRKNLN-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)c(=O)c12 9861766 MBKDBLDFMJAOAY-IBGZPJMESA-N 495.626 4.094 0 40 JIAB COc1cccc(-n2c(SCC(=O)N(C)Cc3cccc(F)c3)nc3ccccc3c2=O)c1 9882294 PZLGCDMUIANPLW-UHFFFAOYSA-N 463.534 4.284 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CSc3nnc(N)s3)sc3c2CCCC3)cc1 9882617 XBWUOWXBTMXCOH-UHFFFAOYSA-N 475.621 4.052 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1cccs1 9910305 YDXRFULOCTVRMN-HSZRJFAPSA-N 476.577 4.058 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 10303093 SIFHIWQTNXYQBB-UHFFFAOYSA-N 498.576 4.453 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 10333154 DQJZPGRDMPSFAV-UHFFFAOYSA-N 491.462 4.457 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10362623 QNYZIUOVWJBQOL-UHFFFAOYSA-N 483.565 4.184 0 40 JIAB COc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)cc1 12420393 ITWYLNYYUVIYPC-HSZRJFAPSA-N 459.468 4.305 0 40 JIAB Cc1ccc(-c2nn(CN(C)[C@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 12536880 MYOYQMPQNCPCOU-IBGZPJMESA-N 463.028 4.109 0 40 JIAB CCCCn1c(CCC(=O)NCc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13098173 UBPSCMILJBXEOI-UHFFFAOYSA-N 482.650 4.178 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13506105 WYBSZNPXXIWVSK-HSZRJFAPSA-N 497.642 4.381 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506125 GHCWLWTUOBIYLC-JOCHJYFZSA-N 467.616 4.373 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)cc1 13507124 KMQPEFLZZXXRGU-AREMUKBSSA-N 489.572 4.160 0 40 JIAB CC(C)c1nc(SCC(=O)NCCc2nc3ccccc3[nH]2)c2cnn(-c3ccccc3)c2n1 13561682 RIGRPIMKQYQHTK-UHFFFAOYSA-N 471.590 4.266 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585363 HOOPZYYJXZWGCR-UHFFFAOYSA-N 466.559 4.430 0 40 JIAB COC(=O)C1CCN(C(=O)COc2ccc3c(=O)c(-c4ccc(Cl)cc4)c(C)oc3c2)CC1 13735161 JGSSUMGEGLGWKL-UHFFFAOYSA-N 469.921 4.212 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@H](C)c1ccccc1 14066614 XLIPULORGQUCOO-XGCWNURASA-N 473.529 4.093 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nc(CN2CCOCC2)nc2ccccc12 14093572 WGRCXKZHZUPHNB-UHFFFAOYSA-N 477.055 4.318 0 40 JIAB COc1cc(/C=C2\N=C(c3ccccc3OC)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 15264242 URFGZSDVAAVESD-ZHZULCJRSA-N 479.510 4.124 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 15440160 IHNVMQDZTLROAT-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C[C@@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)cc1 15525547 MMUWOAQTXPLEKZ-FQEVSTJZSA-N 477.508 4.060 0 40 JIAB CC[C@H](C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)c1 16610450 VAVQYIFAWXZKRF-NSHDSACASA-N 498.342 4.294 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 16841288 JXAGHATUMGOKSB-UHFFFAOYSA-N 456.477 4.186 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cnn(C)c3C(N)=O)c3cc(Br)ccc3n2)cc1C 18196184 RGHMDWCWYDRNDT-UHFFFAOYSA-N 478.350 4.366 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCc2ccccc2C1 19499536 AXBZTLSONRCFBE-XMMPIXPASA-N 456.594 4.424 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20015028 KJDHBJMQDUSCBX-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)cc1C 20018396 IUIPIQNWHRLCDW-GOSISDBHSA-N 476.664 4.394 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1N1CCCC1=O 20495407 HUIHMJWDSQSNQV-GOSISDBHSA-N 493.585 4.114 0 40 JIAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21 20767301 ZQJMKMASTBBOFI-UHFFFAOYSA-N 496.032 4.444 0 40 JIAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cn2)nc2sc3c(c2c1=O)CCC3 21125651 PLIINUYXZHLIEM-LBPRGKRZSA-N 479.027 4.151 0 40 JIAB Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1F 21810356 SIHJDQVBDDSATG-UHFFFAOYSA-N 456.518 4.058 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)cc1 22271400 CXNJHKVMJPDVKD-JOCHJYFZSA-N 458.967 4.267 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431121 UNFOVECSFPONFT-XMMPIXPASA-N 452.576 4.466 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)N2CCCCC2)cc1 22539210 FXXWQQQMNPOILC-HSZRJFAPSA-N 498.697 4.047 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22930523 QDOYMWNGWUFNKH-QPGLYAHGSA-N 478.568 4.142 0 40 JIAB Cc1nc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc2c(=O)n1-c1ccc(F)cc1 23144014 SZLSFKIXVRFJAC-UHFFFAOYSA-N 494.548 4.229 0 40 JIAB Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)n(C[C@H]2CCCO2)c1C 29619052 OZPSABDPQZXHNZ-AUSIDOKSSA-N 459.612 4.056 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)sc2c1CC[C@H](C)C2 32931880 PKEZUNUXNNGLTC-KRWDZBQOSA-N 495.601 4.326 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4cc(Oc5ccccc5)ncn4)CC3)CC2)cc1 33311924 UTUVZYJEEDWQRB-UHFFFAOYSA-N 485.588 4.037 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccccc2)n1C 33709489 OMNNFFZTSLCGMS-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB Cc1cc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C 33937250 WFJHAMXTTOTGIE-RCZVLFRGSA-N 490.608 4.151 0 40 JIAB Cc1ccccc1Oc1nc2ccccc2n2c(=O)n(CC(=O)Nc3ccc(Cl)cc3)nc12 35371841 QGFLKHKKTBMBRB-UHFFFAOYSA-N 459.893 4.437 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(=O)(=O)c1ccccc1 39985883 MIFUROORTDXKHD-UHFFFAOYSA-N 456.951 4.220 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@H](C)C(=O)Nc1cccnc1Cl 39995771 OXDQLDKKISTTCY-OPAMFIHVSA-N 467.953 4.142 0 40 JIAB COc1ccc(O[C@@H]2C(=O)N(Cc3cccc(NC(C)=O)c3)[C@H]2c2ccc(F)c(F)c2)cc1 48273614 DUAZTYXXPFKEIE-ZEQRLZLVSA-N 452.457 4.463 0 40 JIAB O=C(NCc1ccc(F)cc1F)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421160 JBVREQLXAXOOHE-KRWDZBQOSA-N 480.540 4.463 0 40 JIAB Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201005 ZATHDUMDKBVMCF-OAQYLSRUSA-N 473.392 4.286 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(Cl)c3)c2=O)c1 57492757 FJAFETAHLOUVHZ-UHFFFAOYSA-N 453.951 4.147 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccco1 58082734 CFPSLOAUZKVCKI-FQEVSTJZSA-N 482.046 4.311 0 40 JIAB CC(C)N1C(=O)c2ccc(C(=O)NC[C@H]3CC4c5ccccc5C3c3ccccc34)cc2S1(=O)=O 71950331 PPGLCESTFJDVBF-UEXBFKPASA-N 486.593 4.267 0 40 JIAB Cc1ccc(CNC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)cc1 72333356 ATRMYYQPJQCLOZ-UHFFFAOYSA-N 467.529 4.078 0 40 JIAB C[C@H]1CSC(N(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)=N1 89941384 MVQJABNWLDJLJC-JXFKEZNVSA-N 478.039 4.408 0 40 JIAB COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc(OC)ccc4nc3Cl)C2)c1 95532160 IJLUSJQTMZHZGP-OAQYLSRUSA-N 467.909 4.448 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 100183836 FLEJDNAIIQAFEC-ANARSLNQSA-N 497.982 4.366 0 40 JIAB COc1cccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)c1 100626321 SAUBBCXGPBQBGT-HJOGWXRNSA-N 494.931 4.417 0 40 JIAB CCCn1nnnc1COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 105305017 ZOBWRPCPNOBZAF-ATVHPVEESA-N 469.501 4.204 0 40 JIAB O=C1C[C@@H](N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccccc1Sc1ccccc1 105331045 NSVICTVSNJQHBV-XMMPIXPASA-N 457.599 4.288 0 40 JIAB O=C(Nc1ccc2sncc2c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 222560525 OGOBEUNAESWYQW-UHFFFAOYSA-N 451.573 4.489 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 222617680 KQJHUXZDLPZQGT-REWPJTCUSA-N 452.595 4.155 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223046650 WYHYDWPLXFATTB-IBGZPJMESA-N 456.583 4.195 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc2c(c1)CCCC2 223079557 JXIWAYLFDWDKGG-RCZVLFRGSA-N 470.635 4.242 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OC(C)C)cc2)cc1OC 223203958 CHQOOUAHEKBMHS-JCMHNJIXSA-N 464.518 4.171 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224758225 JAJVAUWPMZLJER-OAHLLOKOSA-N 480.999 4.050 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1cccc(F)c1 224800926 ZASFTTKDFMDFFQ-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 224925140 ZYRYXVRXPDWGBV-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2c(Cl)cccc2Cl)S(C)(=O)=O)c(C)c1 224928706 YGQWUUZWUCMBKB-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC[C@@H]3COc4ccccc4O3)c2)cc1 225265523 CKXLEDRTPLGSPG-QGZVFWFLSA-N 472.950 4.019 0 40 JIAB C[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225676037 HBXOSAMPOQZDMR-LLVKDONJSA-N 471.391 4.305 0 40 JIAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cc2c(F)cccc2Cl)C1 257285876 PJHHNYZOUZJNKD-JOCHJYFZSA-N 453.341 4.238 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2cccc(Oc3ncccn3)c2)c1 257336114 YNGFXWKZHOYURX-JOCHJYFZSA-N 468.517 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccc(Cl)cc3)C2)cc1 260901800 ODSVCFDOLZEHSU-IBGZPJMESA-N 467.056 4.099 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 260932736 MQDLJCQXYBBKQG-UTKZUKDTSA-N 461.027 4.497 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1C 408559382 WTMKIPBWDNJILB-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Br)cc2)C1 408563677 WLWBBRAEDQOPEX-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 408643065 FLJIMENPZJTRDB-IQVOZAENSA-N 471.340 4.431 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2c(CC)cccc2CC)C1 408652288 CDODYBFUJIBDPY-JOCHJYFZSA-N 450.579 4.471 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)ccc1Br 408663677 QFDQSOWWTXWWCK-OALUTQOASA-N 499.361 4.233 0 40 JIAB O=C(NCCCn1ccnc1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702309 BBWIFXOSPSVDQU-HSZRJFAPSA-N 454.983 4.131 0 40 JIAB CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408731978 RISSKNYPERHLAX-QHCPKHFHSA-N 466.559 4.488 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(F)cc3)C2=O)c1 409104592 FYYDVTFTVQHNFJ-HYARGMPZSA-N 459.477 4.245 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)cc1 409330651 LKBWNYDHVYYGQC-UHFFFAOYSA-N 457.987 4.253 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)NCc2ccccc2)c1 409379248 WFRUXGZRLDCLFT-QHCPKHFHSA-N 463.559 4.150 0 40 JIAB C[C@H](C(=O)Nc1cccc(N2C(=O)NC(C)(C)C2=O)c1)c1cccc(C(=O)c2ccccc2)c1 1586191796 ALHPCIRKBJYZDN-KRWDZBQOSA-N 455.514 4.495 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)cc1OC 948816 WCRKOYCIJSVGIE-UHFFFAOYSA-N 457.621 4.347 0 40 JIAB O=C(/C=C1\SC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C1=O)Nc1ccc(F)cc1 1248041 ZAKHVVLWOWOAMT-DHDCSXOGSA-N 467.400 4.001 0 40 JIAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4)C(=O)N32)cc1 2148142 MKUYVFLNPYUMTG-UPVQGACJSA-N 451.482 4.437 0 40 JIAB biogenic COc1cc(C(=O)Nc2c(-c3ccccc3)c(=O)c(C)nn2-c2ccccc2)cc(OC)c1OC 2229536 KYLZRMNUJJTSSJ-UHFFFAOYSA-N 471.513 4.486 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N=C(Nc3ccc(F)c(Cl)c3)S2)cc1 2441078 MBNFYVVBDCOVIN-QGZVFWFLSA-N 463.918 4.483 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1 2967887 JQTMDOCMOBBORJ-HXUWFJFHSA-N 462.506 4.017 0 40 JIAB aggregator O=C(Nc1ccc(SC(F)F)cc1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207356 DHOASAHXFGWANA-UHFFFAOYSA-N 484.575 4.045 0 40 JIAB O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3275482 KVIQSKXCJQXMQY-UHFFFAOYSA-N 450.541 4.405 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3Cc4ccccc4C[C@@H]3C(=O)O)nnc2-c2cccnc2)c(C)c1 3321407 OWGTZJTYOAMJGF-HSZRJFAPSA-N 499.596 4.076 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)nc2ccccc12 3333587 RQMNHNCQBYHZHD-UHFFFAOYSA-N 469.526 4.251 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(-c2ccccc2)cc1 5942136 ZTOZXFXRRFLQAY-UHFFFAOYSA-N 471.585 4.412 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 8395951 AXQKXRRQUVKJKI-VRCTWVPOSA-N 495.532 4.407 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1[C@H](C)c1ccccc1 8727527 CMGBUYQFDVRKCA-CLYVBNDRSA-N 457.530 4.127 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)n1Cc1ccccc1 8735841 HWQXQVCAPOYBJN-UHFFFAOYSA-N 493.564 4.223 0 40 JIAB COc1ccccc1CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 8747319 XYUURMCXBNXBAF-UHFFFAOYSA-N 474.542 4.080 0 40 JIAB Cc1sc2[nH]c(CSc3ccccc3)n/c(=N\Cc3ccc(OCC(N)=O)cc3)c2c1C 8750504 JUHMCJOQNPUVEI-UHFFFAOYSA-N 464.616 4.499 0 40 JIAB Cc1c(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8764216 GTWANBIHJLEPFL-QFIPXVFZSA-N 488.540 4.041 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)cc1 8851416 HXMGGBDCQGGXAO-UHFFFAOYSA-N 461.996 4.395 0 40 JIAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(c1ccccc1)c1ccccc1 8965720 UHQAWCYXBSOLMT-IBGZPJMESA-N 481.643 4.253 0 40 JIAB Cc1nc2cc(N[C@@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2o1 9056174 AWHUPRKVMZLLCS-AWEZNQCLSA-N 476.986 4.403 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)oc2c1 9194661 RJQFEOGVOLWCKZ-QGZVFWFLSA-N 454.548 4.225 0 40 JIAB CSc1nn(-c2ccc(C(=O)OCC(=O)c3ccc(NC(C)=O)cc3)cc2)c(=S)s1 9253133 HFSYVPZFFYMEDZ-UHFFFAOYSA-N 459.574 4.383 0 40 JIAB COc1ccc(OC)c([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)c1 9309730 CEINMHJTTIMYIJ-DQEYMECFSA-N 453.502 4.211 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3nc(-c4ccc(CNC(C)=O)cc4)cs3)CC2=O)cc1 9446305 SLBKNTMTXVYGHO-FQEVSTJZSA-N 462.575 4.000 0 40 JIAB O=C(COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc(Cl)cc1Cl 9589141 SYOFCOQNAIYGAO-UHFFFAOYSA-N 460.239 4.222 0 40 JIAB COc1ccc(NC(=O)CSc2ccncc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9631435 NZWMJIFXGBKJEW-UHFFFAOYSA-N 463.968 4.275 0 40 JIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 9801049 NWVYSIGCBALHEW-UHFFFAOYSA-N 469.529 4.222 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C1(c2cccc(C(F)(F)F)c2)CCCC1 9836375 QLICBIJIOPLDIJ-UHFFFAOYSA-N 482.524 4.177 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C 9851130 UNSRNBBDXCVJAB-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9883401 ZIHDGIQPPAHFKQ-UHFFFAOYSA-N 479.933 4.269 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(F)cc2)c1 9907947 LQCCGOYCGVUYEP-UHFFFAOYSA-N 475.520 4.217 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)NC(=O)NC1CCCC1 9983414 VKCNXWTZZGIUMY-UHFFFAOYSA-N 474.945 4.039 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 10332173 PJKVWQZMCTYDSR-OAQYLSRUSA-N 493.629 4.069 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 10440908 BXCXYXWZRLMVKO-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)c1C 10442435 YDUIPVUDXVEBBQ-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB C[C@H]1Cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccccc3)c(=O)c2S1 11726599 WYOIGWLXGAKYRP-ZDUSSCGKSA-N 459.543 4.337 0 40 JIAB CCOc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCCOC)n2)cc1 12415750 KPVDKEKFKIJOGK-UHFFFAOYSA-N 452.536 4.174 0 40 JIAB CCOc1ccccc1N1CCN([C@@H]2CCc3c(sc4ncn(CC(C)C)c(=O)c34)C2)CC1 12457406 PTSCCPLHQQYPPO-LJQANCHMSA-N 466.651 4.192 0 40 JIAB COc1ccc([C@@H](NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)c2nccn2C)cc1 12550068 DOYUWJZPFICPSX-RUZDIDTESA-N 467.529 4.175 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccc(C)cc2OC)cc1 12634255 FVMLNJOEJDWMEG-XMMPIXPASA-N 488.540 4.312 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccccc2Br)c1 12797361 VTKJSXPYSRUXPK-JLHYYAGUSA-N 467.385 4.140 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@@H](C)Oc4ccc(Cl)cc4Cl)CC3)n2)cc1 12809559 ABUJNLUVXFWPQN-OAHLLOKOSA-N 491.375 4.164 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)CC)c2ccncc2)cc1 13023880 PBFNIQWQODUIQI-AREMUKBSSA-N 484.604 4.468 0 40 JIAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cc4c(F)cccc4s3)cc2)CC1 13041459 DATHHBKGBMMLNH-UHFFFAOYSA-N 461.584 4.007 0 40 JIAB COCCN(C(=O)Cn1cnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13497132 MUZBYBHCCBDHPK-SANMLTNESA-N 462.594 4.010 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2C)o1 13506651 AKRDWZDXCBKONX-RUZDIDTESA-N 477.561 4.361 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 14155854 GHOGAHVPRRAOIG-INIZCTEOSA-N 473.035 4.300 0 40 JIAB O=C(Nc1ccc(OC(F)F)cc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 14211092 NTCRYSRGWSAINR-QGZVFWFLSA-N 489.338 4.232 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)C2CC2)cc1 14239310 ORPRFGGJUQHQGM-UHFFFAOYSA-N 450.560 4.325 0 40 JIAB COc1cc2c(cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1)oc1ccccc12 15081245 XPBQCPBXQNXYEK-UHFFFAOYSA-N 454.504 4.106 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 15700740 SBTFEYXKEKFVLV-UHFFFAOYSA-N 454.548 4.051 0 40 JIAB Cc1cccc(-n2c(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)nc3ccccc3c2=O)c1C 15817388 BBKIKZUWQVPZAW-MRXNPFEDSA-N 452.580 4.107 0 40 JIAB CC1(C)CC(N2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC(C)(C)N1 16042737 NXXNCANXQQZIEB-BVAGGSTKSA-N 470.617 4.162 0 40 JIAB biogenic Cc1cc(O[C@@H](C)C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 16753468 UDMNSWBLVKYXIV-WMZOPIPTSA-N 453.963 4.079 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cc(OC)cc(OC)c3)no2)cc1 16846530 DKZGLCSQENPWFH-UHFFFAOYSA-N 487.559 4.316 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)cc1 18838488 UKDDRPNFGNLWFA-SFHVURJKSA-N 466.559 4.082 0 40 JIAB CC1CCN(C(=O)c2cc(I)ccc2NC(=O)c2cccs2)CC1 19908600 OXEMOOQCTPBECT-UHFFFAOYSA-N 454.333 4.477 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(Cl)cc1 20019353 PLZXVXNNODURGO-KRWDZBQOSA-N 458.967 4.075 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccccc3-n3ccnc3C)cc2)S(C)(=O)=O)c1 20107791 SFBALZQMUSNICA-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB O=C(Nc1cccc(F)c1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(F)c(Cl)c1 20323584 XYPMGJYIUAEOLR-QYQHSDTDSA-N 489.887 4.411 0 40 JIAB O=C(c1ccccc1OC[C@H]1Nc2ccccc2C(=O)N1c1ccccc1Cl)N1CCOCC1 21085589 KBKNVXCHTYYKJK-DEOSSOPVSA-N 477.948 4.290 0 40 JIAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 22252756 XCAXLLIDZSKMPY-UHFFFAOYSA-N 480.892 4.414 0 40 JIAB COc1cccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 22321439 GWNCLSGZYSFFMZ-VWLOTQADSA-N 464.587 4.393 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)c1 22409621 ADIYTPDLKYSUAT-UHFFFAOYSA-N 455.547 4.100 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 22431527 DAAMZLYXCGKOEX-GOSISDBHSA-N 486.565 4.224 0 40 JIAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22627265 PIGMGSQPHVHDAL-IBGZPJMESA-N 459.497 4.134 0 40 JIAB O=C1N=C(O)[C@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 25185204 HLWNNPZQSWQNRO-WXVAWEFUSA-N 470.504 4.187 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C[C@@H]2C)cc1 25767372 KKIFSJONJGOWGM-QFIPXVFZSA-N 489.641 4.093 0 40 JIAB O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 26111008 QMMRJMFTNKMFIU-UHFFFAOYSA-N 478.404 4.193 0 40 JIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)CC1 29986981 UQRKBIMQXGCFOW-UHFFFAOYSA-N 498.587 4.235 0 40 JIAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCN(C(C)=O)CC4)C=C3C)o2)cc1 30883193 VPCHMGBGCWQKNT-LSQMVHIFSA-N 466.626 4.306 0 40 JIAB biogenic,in-vitro O=C(NCC(F)(F)F)c1ccc(CN(C(=O)c2cc(Cl)c3c(c2)OCCO3)C2CC2)cc1 31247359 FHHKAYJYVOKPPD-UHFFFAOYSA-N 468.859 4.208 0 40 JIAB CCOc1ccccc1/C=C/C(=O)Nc1ccc(-c2c(C(=O)OC)c(C(=O)OC)cn2C)cc1 32925950 OGKFQANRWXZDAU-NTCAYCPXSA-N 462.502 4.316 0 40 JIAB S=c1n(CN2CCN(Cc3nc(-c4ccsc4)no3)CC2)nc2c(Cl)cc(Cl)cn12 32935395 SGBRYGGQWPZHEZ-UHFFFAOYSA-N 482.422 4.059 0 40 JIAB Cc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccco3)OCO5)n2)cc1 33130606 HPVOWTGFYKGCKD-UHFFFAOYSA-N 474.498 4.417 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287512 KRNMGICQOOMQDC-UHFFFAOYSA-N 474.945 4.440 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C)cc3C)nc(O)c2C1 33331787 PTDAFIHWVHZOMG-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33647698 DQZHWMURCXEWDO-QFIPXVFZSA-N 497.621 4.173 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)cc(C)c3[nH]c1=O)N(C(=O)c1cccnc1)CC2 35313527 ARLHTXXPJATCPO-AREMUKBSSA-N 469.541 4.345 0 40 JIAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)NCCc1ccccc1 35533897 ZIMWTGLPROWXIW-UHFFFAOYSA-N 461.616 4.100 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3ccccc3C)c21 36621055 CZMNVAOXCZWFML-IBGZPJMESA-N 463.397 4.192 0 40 JIAB O[C@@H](CN(Cc1ccccc1)C[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 38211801 STEPXTPIBUXRLE-YFVZOPNBSA-N 495.566 4.276 0 40 JIAB in-vitro NC(=O)c1ccc(CN(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)C2CC2)cc1 40059791 IIGZUDXOXKYIOD-QHCPKHFHSA-N 451.617 4.047 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)COc3ccc(OCc4ccccc4)cc3)C2)nc1 40145920 SWGMWBTVWGVHTG-JOCHJYFZSA-N 459.546 4.225 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1 40285844 WQLYJIKPRHFECX-UIOOFZCWSA-N 453.542 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 44871526 FRKIMHLKGHBRHQ-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1 57608815 LSPSMFGKDSDYFN-DEOSSOPVSA-N 499.575 4.058 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 57643054 USGNVDNKCMDUAJ-UHFFFAOYSA-N 494.599 4.472 0 40 JIAB COC(=O)c1ccc(NC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1 62001709 KHJQEFFEXHPHJE-GIDUJCDVSA-N 467.518 4.377 0 40 JIAB biogenic COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4cc(Cl)ccc4OC)c(=O)n23)c1 64788074 KEIXCUDXIJWAOF-UHFFFAOYSA-N 471.922 4.355 0 40 JIAB O=C(NCc1ccncc1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130932 SOHDZOKUQCPBRS-UHFFFAOYSA-N 474.952 4.380 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 67218195 NJXVVCUZDMJVAA-UHFFFAOYSA-N 490.368 4.476 0 40 JIAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1Cl 67236321 IIXMQHDIHGGDFI-UHFFFAOYSA-N 458.927 4.067 0 40 JIAB Cc1cc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)c(C)c1 67322599 IALIIXOVINHFIH-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1 95479437 XQAJDNZPJDELPV-RQJHXWCTSA-N 495.623 4.463 0 40 JIAB CCc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccccc2Br)cc1 102820798 UMLVZNVLLLUJTI-IBGZPJMESA-N 467.323 4.444 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 102862237 TUNZUIDDKABGKM-DSNGMDLFSA-N 458.514 4.372 0 40 JIAB COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)Nc2cc(OC)c(OC)cc2C([O])=O)cc1 103149619 CSPHSIWUGSIMQJ-OUKQBFOZSA-N 490.488 4.292 0 40 JIAB CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cccc1OC 107760590 OIZUDVNHQMWKPG-VCHYOVAHSA-N 476.938 4.431 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3ccsc3c2=O)cc1 206592690 YEAFHHKMPVHEIW-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223576761 BPASDQWTZJHBAD-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccnc2)N1c1ccc(N2CCOCC2)cc1 223921190 INDJPQFATNXBHV-CLJLJLNGSA-N 482.613 4.281 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224020803 VALUZUNFUYFWNY-FQEVSTJZSA-N 483.030 4.479 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 224069014 MTPOZQKIVLTZTD-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)s1 224230947 JVNXAZJUAOBIDX-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224704513 WKVVOYIIWDWGTE-QFIPXVFZSA-N 490.069 4.043 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(C)c1 224715180 HVPAOKMOKDEPBL-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2O1 224761581 MZXVPOWYLWHNGY-MJGOQNOKSA-N 462.637 4.348 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224934810 LRSLWNIOIQMADD-LJQANCHMSA-N 462.015 4.121 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225158876 CBXCBPCAQYMWKJ-LJQANCHMSA-N 475.636 4.444 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1Cl 225234441 PONOZWRNNZKNDM-FCHUYYIVSA-N 469.998 4.442 0 40 JIAB O=C(NCCSCc1c(F)cccc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225485665 CSFGVFQALKPYQO-UHFFFAOYSA-N 489.009 4.069 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1C 225589717 KOUPGGBGLXHXHQ-LOSJGSFVSA-N 495.624 4.287 0 40 JIAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccc2O1 225900464 QTEKAJRCHCKUMJ-XMMPIXPASA-N 457.461 4.205 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cccc(F)c2)N(Cc2ccco2)C[C@H]2CCCO2)cc1 245230643 VQFMOCFHLQEBGT-RPBOFIJWSA-N 477.540 4.233 0 40 JIAB COc1cccc([C@@H]2OCC[C@]3(NC(C)=O)[C@H]4C[C@@H](C[C@@H]23)C(C)(C)N[C@@H]4C)c1OC(F)F 257220004 DJDZAIKLCNFUQC-XVEDBVTESA-N 452.542 4.046 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccccc3F)C2)o1 257249145 JGZSXBSTUHGWMI-OAQYLSRUSA-N 451.542 4.251 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(CC(=O)Nc4cc(C)n(C)n4)CC3)CO[C@H]21 257302073 SBIAQTGCRFKWPU-GBXCKJPGSA-N 482.625 4.097 0 40 JIAB Cc1cc(C)cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 260828950 GICUPOQOFVTOSJ-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)C2)cc1 408553900 RIOGBLQLJKAVHX-LJQANCHMSA-N 460.596 4.086 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)o2)cc1OC 408637498 LGTADDAIDYJRLO-UHFFFAOYSA-N 453.442 4.427 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc1N1C(=O)CCCC1=O 408666289 PESCEBHAVFXMCF-AWEZNQCLSA-N 475.328 4.304 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409062060 MSIUJJMIZYFYGJ-IZONXCODSA-O 483.375 4.327 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1 409136569 XLPLBHKTEHSYHI-KRWDZBQOSA-N 467.595 4.227 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2CC)cc1 409170767 XBRZSUZVQUCVRS-LJQANCHMSA-N 495.649 4.292 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409344973 LUSDXQCRYPOMNQ-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB Cc1ccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367391 WJQRBLFHODPXKW-UHFFFAOYSA-N 464.631 4.470 0 40 JIAB COC(=O)C[C@@H](c1cccc(OC(F)F)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730787 XFOFESVOAYUOMW-NRFANRHFSA-N 485.483 4.200 0 40 JIAB biogenic COc1ccc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCn1ccnc1C 585272265 RPYAXZTYWXDAMN-UHFFFAOYSA-N 479.621 4.302 0 40 JIAB Cc1onc(-c2cccnc2)c1C(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 622279540 SFXCIQQBMMEHFF-UHFFFAOYSA-N 452.820 4.428 0 40 JIAB CN1CCC[C@@H](CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCCCCO3)C1 643578807 SSQHLHWLHSTBBC-NRFANRHFSA-N 463.622 4.032 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(NC(=O)c4ccccc4)cn3)C2)c1 1626615249 BFGVROLMIFDKQC-NRFANRHFSA-N 456.546 4.442 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCCn2cccn2)Cc2ccccc21 2037912822 ODMZDXDSUXFQRP-UHFFFAOYSA-N 481.685 4.433 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 914543 HCIKUEJUMKZTPN-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB COc1cccc(-c2csc(N3CCN(CC(=O)Nc4cc(Cl)ccc4OC)CC3)n2)c1 1349863 TVVLNWJADBHAKH-UHFFFAOYSA-N 472.998 4.241 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C)n1C[C@H]1CCCO1 2616481 ZQEVZLLAVLEUIH-MWTRTKDXSA-N 478.376 4.241 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCc2nc3ccccc3s2)c1 3289103 WUUYGUNEXYNWAQ-UHFFFAOYSA-N 470.528 4.168 0 40 JIAB CN(c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccccc1 3305705 KTSIKAWLVZSOAW-UHFFFAOYSA-N 453.545 4.139 0 40 JIAB aggregator COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2c1CCC2 3357089 JCAATVSHWFLZKU-UHFFFAOYSA-N 496.610 4.023 0 40 JIAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2)cc1OC 3418337 GGAFPUYISWWTIQ-NRFANRHFSA-N 452.938 4.015 0 40 JIAB CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 3663927 JIDIJZZPDJFUKC-UHFFFAOYSA-N 471.332 4.254 0 40 JIAB COc1ccc(C(=O)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1Br 4122752 JJEQDUOGCIAJSW-UHFFFAOYSA-N 465.216 4.116 0 40 JIAB O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12 5434077 DLGSYEIIPMIAMH-ZYQDXHPFSA-N 468.513 4.492 0 40 JIAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1 8671132 IVJJXOJDKQMWEP-UHFFFAOYSA-N 458.561 4.417 0 40 JIAB O=C(Nc1nc2c(s1)COc1ccccc1-2)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8977521 UXXHGCRCKXCHER-INIZCTEOSA-N 475.979 4.148 0 40 JIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9058213 AJKOFBHBDVRHJV-OAQYLSRUSA-N 477.611 4.338 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)c2)cc1 9157184 GTVZSGHHTBGDMX-XMMPIXPASA-N 496.585 4.491 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccc(F)cc1 9227391 DPSFKXHLRKAREA-UHFFFAOYSA-N 476.957 4.308 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1SC[C@@H]1CCCO1 9252487 NYKZAAIAMJBCIN-IBGZPJMESA-N 460.621 4.385 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 9255524 DAKLKYUHOOBYRR-UHFFFAOYSA-N 459.531 4.463 0 40 JIAB CCCOc1cccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)c1 9292300 WUMKZZNHEIRXOB-LJQANCHMSA-N 466.397 4.067 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 9351123 CEQNKMAVOLBLHS-UHFFFAOYSA-N 468.619 4.385 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)Cc3cccc(C)c3)scc12 9381709 UDVCAMIVXFXQQW-UHFFFAOYSA-N 477.542 4.122 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccco3)n2C)cc1 9465695 OXVNWXMFBCNECX-UHFFFAOYSA-N 477.546 4.457 0 40 JIAB COc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)cc1OC 9669378 ZNTOWBLWZFSFBJ-UHFFFAOYSA-N 482.558 4.025 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 9694237 HSJHNQACUZQACC-UHFFFAOYSA-N 451.276 4.267 0 40 JIAB CCc1ccccc1-n1c(SCc2nc(-c3cccs3)no2)nnc1N1CCOCC1 9781214 ZRAJRYAJQISPFZ-UHFFFAOYSA-N 454.581 4.070 0 40 JIAB O=C(Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1)c1ccc(I)cc1 9781587 IKMFYFWELQMRPK-UHFFFAOYSA-N 486.265 4.494 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCc1cc(Cl)cc2c1OCOC2 9840128 LEMJFFKIACMZJP-UHFFFAOYSA-N 473.934 4.389 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C)cc1OC 9846006 SFFMEVWURISFTM-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 9886577 SKEGHZNTWJQRBD-NYYWCZLTSA-N 486.410 4.414 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1OC 9933323 JUMYHBQMIZODHX-MHZLTWQESA-N 469.541 4.089 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)cc1 9934173 WDJHDSCMOYLENV-JOCHJYFZSA-N 453.539 4.306 0 40 JIAB CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)s2)ccc1OCC(=O)N1CCCCC1 10525097 JKPMNFJFANUSEN-UHFFFAOYSA-N 465.955 4.231 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCc1nnc(-c2ccc(Cl)cc2)o1 11469266 XJSUROUJDGRASR-UHFFFAOYSA-N 489.981 4.241 0 40 JIAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)c1 12140545 HUIPXBGDVLCCAX-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1C 12484062 LUGGYTBYZZTYCN-JOCHJYFZSA-N 467.591 4.459 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccncc3)c2)cc1Br 12536108 RYIUGADSEOGXMZ-UHFFFAOYSA-N 476.352 4.296 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)ccc2C)cc1 12560556 NYIJENWIOXSVSS-UHFFFAOYSA-N 466.559 4.148 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ccccc2N2CCCC2)n1-c1ccc(F)cc1)N(C)C 12595171 YPRSGZGVQQJJDB-KRWDZBQOSA-N 468.602 4.360 0 40 JIAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12660647 JDITZWADFKGZGB-CSKORINOSA-N 484.637 4.057 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3I)o2)c1 12673624 QBXOSDMSZZETAU-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB CCOC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12907520 DNZQHKPTNMWYGQ-UHFFFAOYSA-N 475.617 4.159 0 40 JIAB CC(C)(C)c1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 13001927 YBKQIWWNQLFUHC-UHFFFAOYSA-N 480.634 4.268 0 40 JIAB CCC(CC)C(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083609 QRIGKKQARJVELG-CQSZACIVSA-N 477.396 4.424 0 40 JIAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1cc(-c2ccccc2)nn1-c1ccccc1 13100339 WSGWBDQDBUVBQI-UHFFFAOYSA-N 464.481 4.176 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13497111 GTSUKURMDRZPNA-DEOSSOPVSA-N 451.571 4.152 0 40 JIAB COc1cccc([C@H](c2nnnn2CCC(C)C)N2CCN(c3cc(C)ccc3C)CC2)c1OC 13505369 UYFZCEWYHKGTAU-RUZDIDTESA-N 478.641 4.265 0 40 JIAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1cc(F)ccc1OC 13581281 NPXQTFIDPWXMTH-UHFFFAOYSA-N 458.511 4.276 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3)ccc2Cl)c1 13647162 BLNNIJWARIJMIK-UHFFFAOYSA-N 464.031 4.445 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)c1 13945480 PCDUKSSGOXFNJL-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1F 13955919 AQJSSEQGPPLAEZ-UHFFFAOYSA-N 461.950 4.311 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CN2CCC(C(=O)c3ccccc3)CC2)cc1 14018933 VACCIENSAPYNLM-UHFFFAOYSA-N 497.661 4.173 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 14129558 AUZWNTIUBUZDDY-GOSISDBHSA-N 487.585 4.129 0 40 JIAB CC[C@@H](Sc1nnc(-c2cccc(OC)c2)n1Cc1ccco1)C(=O)Nc1cc(C)on1 14252202 QEYMZLDWURHWDP-GOSISDBHSA-N 453.524 4.401 0 40 JIAB CCN1CCC(NC(=O)c2ccc(OC)c(S(=O)(=O)Nc3cc(Cl)ccc3Cl)c2)CC1 14523845 CUSAXGQESCVSFY-UHFFFAOYSA-N 486.421 4.017 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1I 15961928 QGCVOHHLSOHTLR-UHFFFAOYSA-N 476.236 4.399 0 40 JIAB COc1cc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc(OC)c1OC 16642983 YLAJHSPBIFCFQW-UHFFFAOYSA-N 466.877 4.419 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccc(OC)cc3)C2)cc1 16693571 BIANMWIDCFBZIS-OAQYLSRUSA-N 453.520 4.041 0 40 JIAB c1ccc(Cn2cc(CNCc3ccccc3CN3CCOCC3)c(-c3cccnc3)n2)cc1 17318148 ICVPQMUUFGUQEY-UHFFFAOYSA-N 453.590 4.115 0 40 JIAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)oc2ccc(Cl)cc12 18119078 BDSFHGRANSJLTQ-OKILXGFUSA-N 462.955 4.445 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 18142811 GHNGAUZSLLTQRK-ANARSLNQSA-N 497.982 4.366 0 40 JIAB C[C@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 20010151 LBGYLJCRKKCDMO-IBGZPJMESA-N 456.995 4.451 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Br)c3)CC2)cc1 20018330 KTRODTDJOGIJTG-INIZCTEOSA-N 495.439 4.126 0 40 JIAB CC(C)C[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1 20038135 CFXVTYURBRMYNW-SFHVURJKSA-N 453.402 4.119 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cc(Cl)ccc2C)cc1 20236392 DCUUOGAEVYQSNT-UHFFFAOYSA-N 472.950 4.489 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCCC3)[C@H](O)[C@@H]12 20466999 NKDAPVLWVMXFGL-XPLLTLKCSA-N 455.643 4.088 0 40 JIAB biogenic,in-vitro CC(C)c1ccc([C@@H](CNC(=O)C2=C(c3ccccc3)SCCO2)N2CCOCC2)cc1 20744369 NPUNFNHBUNRLLA-HSZRJFAPSA-N 452.620 4.432 0 40 JIAB O=C([C@H]1CCS(=O)(=O)C1)N(C[C@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 21589733 AXJIUXNXYAGNNL-GXTWGEPZSA-N 475.419 4.064 0 40 JIAB C[C@H](SC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)C(=O)NCc1ccc(F)cc1 21644472 MYELANWUHLCZMZ-SBUREZEXSA-N 486.572 4.465 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(=O)N1CCCCC1 26115941 FSFBQOXYHKMGBV-UHFFFAOYSA-N 464.678 4.246 0 40 JIAB COc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 27664076 YJOUHWGCNMKKOL-GOSISDBHSA-N 459.951 4.438 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 30003089 UNELZZPNVNKONT-CQSZACIVSA-N 474.439 4.003 0 40 JIAB CC(C)C[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccccc1 30865026 ACSKGJFWTRLLKL-IBGZPJMESA-N 453.402 4.119 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(Cl)cc2C)c(C(=O)OCC)c1C 32109322 ULEFJNVIUQHYSZ-UHFFFAOYSA-N 499.010 4.264 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3)N(c3ccc(Br)cc3F)[C@H]2C1 32639905 LIBGYNWTQQKIKG-WBVHZDCISA-N 473.364 4.002 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 35103534 CYOFKYIDIILJNY-UHFFFAOYSA-N 469.586 4.066 0 40 JIAB CCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc12 35227956 LEGQWLSHBPCLOG-UHFFFAOYSA-N 471.531 4.312 0 40 JIAB O=C(CC[C@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(Br)cc1Br 36593280 XVMXHNMCJBNHCG-OAHLLOKOSA-N 481.144 4.331 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2c(=O)n1Cc1ccccc1F 38487719 XATGRCUXMNZWRP-UHFFFAOYSA-N 493.292 4.357 0 40 JIAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCN(C(=O)C3CC3)CC2)o1 40488406 UZJXZDWDAJEWGB-UHFFFAOYSA-N 485.993 4.195 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(Br)c(C)c3)n(Cc3ccco3)c(=O)c2[nH]1 67236565 IDRYEEVGIFUWSX-UHFFFAOYSA-N 487.379 4.476 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3F)nc3cc(C)[nH]c3c2=O)cc1 67237266 STALOPHXSUYRCZ-UHFFFAOYSA-N 454.502 4.017 0 40 JIAB O=C(c1cnc2c(cnn2C2CCCC2)c1)N1CCN(C(=O)c2cccc3ccccc23)CC1 71849942 ZBXUAIYALJZAMB-UHFFFAOYSA-N 453.546 4.298 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NCc2ccccc2C(F)(F)F)cc(OCC)c1OCC 72333858 MOVYHRXQZXLNPZ-UHFFFAOYSA-N 469.456 4.375 0 40 JIAB O=C1C[C@@H](N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1c1ccc(F)c(Cl)c1 100153779 MOSPZVNHMMHKOM-LJQANCHMSA-N 470.759 4.236 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c1 104748385 JIHBGAZXGBQMBQ-WSTZPKSXSA-N 480.561 4.242 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 138674257 BXOFRQOPCIWCSY-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COc1ccc(CCNc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2C(=O)O)cc1 217611012 VNCKSKOLJWLESZ-QGZVFWFLSA-N 454.548 4.088 0 40 JIAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 222854286 GWJQQOHFPUDHIQ-HXUWFJFHSA-N 466.603 4.326 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1ccc(C)cc1C 223180991 FHWJDGWCYRDHKA-FQEVSTJZSA-N 458.624 4.297 0 40 JIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 223546801 PHPLZOPMOMJVFH-GOSISDBHSA-N 461.400 4.204 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223547559 PJQJSNFGUHTHER-SANMLTNESA-N 460.530 4.220 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224786584 YGQFGPCKMWWITM-SFHVURJKSA-N 470.566 4.454 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224935577 DJNSMYOPFHKUCL-QHCPKHFHSA-N 470.610 4.225 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1NC(=O)C(C)C 225611610 YZUHTJKYUAOJPI-JXMROGBWSA-N 473.664 4.023 0 40 JIAB Cc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccc(Cl)cc3)s1)CC(C)(C)O2 225829975 KXSOWZVCVBKZDT-INIZCTEOSA-N 493.010 4.333 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1 225992209 YESIJBCVCKYEHE-OAQYLSRUSA-N 494.709 4.348 0 40 JIAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)c(Cl)c2)[C@@H]1O 257208982 BOJTWJFKSLJONX-LUKWVAJMSA-N 478.992 4.428 0 40 JIAB Cc1c(CCC(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)cnn1C 257226767 FMAWQFSQLQIWLJ-URXFXBBRSA-N 487.044 4.013 0 40 JIAB CC(C)c1ccccc1OCCN1CCN(c2ncc(C(=O)O)c(CCc3ccc(F)cc3)n2)CC1 257239568 HPXFVACFEVRQSN-UHFFFAOYSA-N 492.595 4.424 0 40 JIAB COCCOc1cc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC 257258692 KVCMOMFJBNLXQW-QHCPKHFHSA-N 492.616 4.074 0 40 JIAB COc1ccc([C@@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C(C)=O)cc1 257334023 YEEMTYRRKCVPSO-SANMLTNESA-N 458.562 4.056 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3cccc4ccccc34)Oc3ccccc32)cc1 260832767 LRXYAKPOOQUMPZ-AREMUKBSSA-N 472.566 4.421 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 260834487 MNZVHLVHFZZUAB-CVEARBPZSA-N 465.015 4.259 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1Cl 260924549 ILKYLYFCKZLKPP-IAGOWNOFSA-N 453.004 4.306 0 40 JIAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 408551194 MEQZPDZEZLSGAI-VVBXCHJUSA-N 497.411 4.294 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)cc1Cl 408593899 QMZRUTKUCKOTKS-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccccc1F 408636041 OXZBQXIGISIZGZ-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cc(Cl)ccc1OC 408638828 TTXGKWVTQBKQMH-UHFFFAOYSA-N 460.943 4.144 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408651928 CRLWKFWBCJJCCV-FHQRFLIISA-N 492.959 4.142 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408656680 NZKFMDODVYZOID-HNNXBMFYSA-N 493.343 4.095 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C)c2C)cc1 408662574 KDPDOQYVAOFAML-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1 408859329 VVKCOPWXUHMDHL-LJJBLSSYSA-N 497.016 4.239 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1C 408920243 CSTMPJGNHBJCOO-UHFFFAOYSA-N 479.602 4.189 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 409004094 OANGZEUJBINCEK-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1Br 409180170 WHAOSEXUYVWQDR-UHFFFAOYSA-N 489.391 4.231 0 40 JIAB COc1ccc(-c2c(C)s/c(=N\C(=O)c3ccccc3I)n2C)cc1 409207447 XCCQDKWTYUDQAT-VZCXRCSSSA-N 464.328 4.416 0 40 JIAB COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I 409249862 MBRQXXSKKHOBBD-NTEUORMPSA-N 454.651 4.051 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OC(C)=O 409341340 BEDDGOVXQUAJCU-MTJSOVHGSA-N 468.531 4.419 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccncc1 409379209 VMBSIPMJNJSIAM-UCQKPKSFSA-N 472.570 4.110 0 40 JIAB COc1cccc(CNC(=O)CN2CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC2)c1OC 585270497 DUSSQTLGMZVOCZ-UHFFFAOYSA-N 497.419 4.187 0 40 JIAB COc1ccccc1CCC(=O)N1CCC2(CCCCOCCNC(=O)c3ccccc3OC2)CC1 643571410 LGAGURYXMXJWFT-UHFFFAOYSA-N 494.632 4.246 0 40 JIAB O=C1NCCCCCOc2ccc(C(=O)NCCc3ccc4c(c3)OCO4)cc2Cc2cccc1c2 1615139435 MTKBJLCQJOIWJB-UHFFFAOYSA-N 486.568 4.271 0 40 JIAB O=C(c1cccc(Br)c1)N1CCCN(C(=O)c2cccc(Br)c2)CC1 672850 ZPDSQZKTSXUYFV-UHFFFAOYSA-N 466.173 4.200 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCOCC1 866794 DHQPZAVXOXCCCW-STQMWFEESA-N 493.711 4.432 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 914234 BTJHLRXOZCRQMZ-HXUWFJFHSA-N 460.983 4.114 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 1374565 RETVVOMMCVKTTJ-HSZRJFAPSA-N 462.554 4.060 0 40 JIAB CCOC(=O)c1ccc(-n2cc(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1 1403867 SABIAJQQXQARDD-GOSISDBHSA-N 490.343 4.356 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2sccc2C)cc1 1442372 DRHHVCICDOLHDH-OAQYLSRUSA-N 463.559 4.474 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)cc1OC 1459575 ZMHODDPRLVPKHJ-UHFFFAOYSA-N 481.545 4.206 0 40 JIAB O=C(NC(=S)Nc1ccc(Cl)cc1C(=O)O)c1cc(I)ccc1Cl 2209852 HXWOXQMHFDUNCD-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB Cc1ccc(-c2nnc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c3ccccc23)cc1 2394528 HJGSKKZDFAIAFP-UHFFFAOYSA-N 462.550 4.255 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)sc(C)c1-c1ccc(C)cc1 3333258 CMPXSNKKDXWPMC-UHFFFAOYSA-N 483.590 4.402 0 40 JIAB COc1cc(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)o2)cc(OC)c1OC 4165132 MNSRIIZIEQAZQP-KRWDZBQOSA-N 487.578 4.335 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1C 6146139 WMWAMOBVTMWZEX-UHFFFAOYSA-N 462.524 4.425 0 40 JIAB Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 8764810 YDOSEDYDFVVGHF-OBRGVAJMSA-N 462.590 4.080 0 40 JIAB biogenic CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(C)Cc2ccc(Cl)s2)C1=O 9076907 OCEPMFJSMFNCOI-OAQYLSRUSA-N 451.951 4.137 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 9416981 DPKKNEWQNFNBGW-GFCCVEGCSA-N 451.520 4.390 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9449236 ANPZOOJOTDSSCG-UHFFFAOYSA-N 465.558 4.351 0 40 JIAB O=C(COc1ccc2ccccc2c1Br)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9516728 XDJPERZGAUPJSN-IBGZPJMESA-N 488.403 4.197 0 40 JIAB CN(Cc1ccccc1Cl)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 9579443 LNHCPTAKZBVZBN-OAQYLSRUSA-N 499.036 4.425 0 40 JIAB CC(C)OCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(oc3ccccc32)c1=O 9752008 HQDPVZUYGKSKOC-UHFFFAOYSA-N 495.557 4.417 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3cc(C)ccc32)cc1 9752771 KTUOWFGEWVWCJC-AREMUKBSSA-N 475.545 4.361 0 40 JIAB Cc1ccc2nc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1 10187610 XNEIGYGNOBXBNU-UHFFFAOYSA-N 451.573 4.397 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1Cl 10281944 ZSBNFWAEUBVUIE-UHFFFAOYSA-N 489.034 4.084 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 10441182 IEVVOZRAQQTXPD-GOSISDBHSA-N 482.558 4.449 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)cc1 11726582 CNUAFLYAGJCAID-MRXNPFEDSA-N 467.616 4.458 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 12269408 JKLADMJARNKTTL-DEOSSOPVSA-N 482.627 4.257 0 40 JIAB O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccc(NS(=O)(=O)c2cccs2)cc1 12508174 ZTDDCMAHHDYSQM-UHFFFAOYSA-N 450.925 4.226 0 40 JIAB O=C(CSc1nnc(Nc2cccc(Br)c2)s1)NC[C@H]1COc2ccccc2O1 12634792 VYFDZTKCMSVXSO-AWEZNQCLSA-N 493.408 4.093 0 40 JIAB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc3c(=O)c(Oc4ccccc4F)c(C)oc3c2)C1 12654123 MHOJDDQLOWRRKF-QGZVFWFLSA-N 483.492 4.213 0 40 JIAB COc1cc(NC(=O)c2ccc(N3CCCC3=O)cc2)c(OC)cc1NC(=O)c1ccccc1 12818779 RDGQTEQFTDRVJV-UHFFFAOYSA-N 459.502 4.335 0 40 JIAB COC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)Nc1ccc(I)cc1C 12986814 WKDSOJAMJAKCGS-UHFFFAOYSA-N 497.358 4.093 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCO2 13116899 HFPLWDALADHUAZ-KRWDZBQOSA-N 472.954 4.237 0 40 JIAB CCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 13149216 VRIQKXPBGNSKCX-WWFGTJDESA-N 451.032 4.310 0 40 JIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)C[C@H]2Oc3ccccc3NC2=O)cs1 13165094 GUPGOZRFIGSING-LJQANCHMSA-N 471.922 4.314 0 40 JIAB O=C(CCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1nccs1 13501682 GZYOWXCJUDXJTK-QHCPKHFHSA-N 498.580 4.423 0 40 JIAB CCOc1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 13670324 MSAHOJXIAFYVHM-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686359 KPLQBRKOBIYILT-LJQANCHMSA-N 466.003 4.052 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccccc2)cc1 13855775 OKCAZMIWFLIINN-UHFFFAOYSA-N 460.502 4.193 0 40 JIAB C[C@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)cc2NC1=O 14171361 MRROQSUXLMKHDW-MRXNPFEDSA-N 467.591 4.447 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 14278950 VLWRJXILGIXHDJ-ZZXKWVIFSA-N 494.139 4.098 0 40 JIAB C[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Br)c1 15495189 PEUUQFVKNMIFRY-LBPRGKRZSA-N 459.373 4.220 0 40 JIAB CC(C)C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1 15772126 APKGQXNCLFYKGV-UHFFFAOYSA-N 454.552 4.150 0 40 JIAB O=S(=O)(NNC1=N[C@@H](c2ccccc2)c2cc(Cl)ccc2N1)c1ccc(Br)cc1 16478500 GRIARPLIVUKYNU-IBGZPJMESA-N 491.798 4.457 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc1OC 16843183 CEDDVVUAPSYNBS-UHFFFAOYSA-N 477.546 4.038 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCc4ccccc4Cl)cc3)c(=S)[nH]c2c1 16942409 KKKANBYCAUCEQU-UHFFFAOYSA-N 493.972 4.477 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)c1 17910892 IBQHECOXVJDVMT-HXUWFJFHSA-N 453.589 4.042 0 40 JIAB O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 18082091 PVYTUQJIRVODBP-UHFFFAOYSA-N 499.511 4.115 0 40 JIAB CC(C)OCCCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 19856380 UDQKAKYETDAYLQ-UHFFFAOYSA-N 459.395 4.120 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c1=O)NCC2 20132676 QTPPHGFAQLRXIZ-XMMPIXPASA-N 487.581 4.316 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@@H](C)C(=O)NCCc1ccccc1 21604347 CUQBAOOZQXOOLD-INIZCTEOSA-N 460.361 4.451 0 40 JIAB CCOc1ccccc1C(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 21797786 GBMPDFMKDRIPTD-UHFFFAOYSA-N 463.563 4.415 0 40 JIAB O[C@@H](COC(C(F)(F)F)C(F)(F)F)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 22036465 OJVCHMUFIOZZTC-LJQANCHMSA-N 476.461 4.264 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232551 UMNKIXQOSKVOCM-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCCC1 22246390 CCUSEWZQQLTFKP-IBGZPJMESA-N 455.407 4.286 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1C 22247546 YKRUMVFZAMPOLV-RDPSFJRHSA-N 496.629 4.169 0 40 JIAB COc1cc(C(=O)Nc2ccccc2C)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254385 IFPHDYXNTADZGO-UHFFFAOYSA-N 472.538 4.370 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 22428744 PNFZJCWAWDNBID-SFHVURJKSA-N 456.539 4.297 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)cc1 22537381 ZIUBXTJMWVZKPO-UHFFFAOYSA-N 455.392 4.343 0 40 JIAB O=C(CN1CCN(Cc2nnc(-c3ccccc3)o2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22914128 PIPXZFNCZNABKX-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB CCOc1ccc(/C=C/C(=O)N(CCOC)CC(=O)Nc2cccc(C)c2C)cc1OCC 23039967 KNHIPYKTEPOVAA-WYMLVPIESA-N 454.567 4.228 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 23118953 GFETXAQNIANTDR-NRFANRHFSA-N 463.511 4.195 0 40 JIAB CCOc1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCCC1 26755861 SKXSXCHNCDQENK-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccc(OC)cc1 30754433 UROMBPAUXDYMDK-RCZVLFRGSA-N 480.586 4.227 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC1(c3ccccc3)CCC1)n2CC 32578044 JNIJSOIVOTZQQQ-UHFFFAOYSA-N 482.650 4.215 0 40 JIAB CCN(C(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1)c1ccc(F)cc1 32898838 PGEKSCLYKCUXHT-UHFFFAOYSA-N 455.555 4.136 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)Nc1cccc(F)c1 36685824 VXPNHUSAFLTZFX-UHFFFAOYSA-N 463.538 4.288 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O 36685858 ZPHWZHORFIUKJI-UHFFFAOYSA-N 463.563 4.359 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 44874634 JLPHCTILMFQWMT-UHFFFAOYSA-N 483.678 4.332 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 44946167 ZOOYSIOHXHYABI-KGLIPLIRSA-N 459.395 4.424 0 40 JIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3n2)cc1 57313096 PZYKKEPNWXNWDF-UHFFFAOYSA-N 473.587 4.423 0 40 JIAB COCCn1nnnc1[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608754 PWRFTBIJKZENSM-SANMLTNESA-N 498.587 4.163 0 40 JIAB Cc1ccc(C)c(-n2cnn(CN3CCN(Cc4nc5ccccc5s4)CC3)c2=S)c1 95949588 DDFAXTJPDHLROW-UHFFFAOYSA-N 450.637 4.405 0 40 JIAB CCOc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1O 96114139 GDOWRVRYTAKZNB-INIZCTEOSA-N 460.438 4.417 0 40 JIAB biogenic CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1cccc(C)c1C 101160957 ORHFSQJZTGOLJR-UHFFFAOYSA-N 452.580 4.398 0 40 JIAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 222725097 ZVCKWLVGUUVQCU-UHFFFAOYSA-N 489.391 4.254 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Br)c(C)c1 222970791 NJWCDAAHXRDZAQ-INIZCTEOSA-N 465.363 4.137 0 40 JIAB C[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223527082 XKXFHESYRINGLM-INIZCTEOSA-N 485.433 4.013 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223825880 TWWUPZKVOQALEZ-SFHVURJKSA-N 461.537 4.273 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(Cc1ccccc1)Cc1ccccc1 223927967 AMLKONTWTPZEET-UHFFFAOYSA-N 466.603 4.107 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223968663 UDDAQWRXSJOEAV-OAHLLOKOSA-N 452.979 4.274 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 224056934 ISZBULXYMAKEBC-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccc(C)cc2)cc1OC 225176363 OMTCMDPCGBLLEI-CEZZIEKDSA-N 480.586 4.428 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H]3CC(C)(C)Oc4ccc(OC)cc43)ccc21 225733537 RTEXXMAPANFKKN-KRWDZBQOSA-N 462.593 4.062 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 226399591 FVXXWBXYTCBORZ-LAAXVVMPSA-N 462.933 4.006 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4ncccc4c3)C2)cn1 257281840 ORFDAYZIFYSUOS-NRFANRHFSA-N 454.530 4.457 0 40 JIAB Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCC(=O)O)CCc1ccccc1 257336779 YQAAFZWSMNZRJP-UHFFFAOYSA-N 496.608 4.059 0 40 JIAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 260717734 PJKUZDUPGFUESU-GOSISDBHSA-N 482.654 4.307 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)CC(C)(C)C)Oc3ccc(C)cc32)cc1 260850965 UIODGZZGFNHIKE-JOCHJYFZSA-N 474.623 4.291 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1 408557554 NQGTWURRBBUSON-CQSZACIVSA-N 457.379 4.432 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C2)cc1C 408561482 SXECLDKEJXTZHH-OAHLLOKOSA-N 454.951 4.226 0 40 JIAB CCCCc1ccc(NC(=O)CN(Cc2ccc(Br)cc2)S(C)(=O)=O)cc1 408613855 WNUVMBZFAQSERF-UHFFFAOYSA-N 453.402 4.192 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(C)cc2)cc1 408614965 KEQRFBDFYNHZJI-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 408626084 LOHZRPZIIKTNQU-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)cc1C 408645925 MSRUJIXUEFGOHE-UHFFFAOYSA-N 483.746 4.320 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1cccc2ccccc12 408653304 FDPRZXIYXSPHJB-CWGXUGAXSA-N 468.509 4.171 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408666494 ZYDAGCMMRCAOSC-UHFFFAOYSA-N 480.439 4.171 0 40 JIAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)NC1CCCCC1 408678576 SSKJBAJZNADLAE-UHFFFAOYSA-N 467.385 4.321 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br 408881569 NCLNHKVILLHVGI-SXGWCWSVSA-N 465.300 4.272 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 409129541 GVSQPPRKGWBVFH-UHFFFAOYSA-N 451.548 4.172 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(C)cc2)C(C)C)n1C 409155649 LXJTWDJXFOWDQQ-QFIPXVFZSA-N 481.622 4.298 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(F)c2)C1=O 409239321 PJSIASNPUCBSJZ-LZYBPNLTSA-N 465.300 4.272 0 40 JIAB C[C@H](NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C)c1ccccc1 409363998 VFHMXBWGRGVZHS-ZDUSSCGKSA-N 478.405 4.021 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 409410853 RFGZNPLAIAHBOZ-UHFFFAOYSA-N 495.601 4.303 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3nccs3)C2)ccc1Cl 585271377 XGWDDRBLGWPVPP-HSZRJFAPSA-N 464.031 4.015 0 40 JIAB CCc1ccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 1076322502 ILBVDLDNAZGMOO-XMMPIXPASA-N 469.628 4.294 0 40 JIAB C[C@H](CCC(=O)N1CCCCC1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889004262 OTLQHJQHIAVBHM-QXKRHEGLSA-N 475.714 4.377 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccccc1C 883026 NCHCHYYSGDSGPH-UHFFFAOYSA-N 473.558 4.081 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)c1 914966 GDBVGFFLQKUZMH-UHFFFAOYSA-N 468.575 4.065 0 40 JIAB COc1ccc(OC)c(-c2nnc(Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)s2)c1 1735432 YUMSNQUOZAKRHZ-UHFFFAOYSA-N 460.581 4.141 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2ccccc2C1=O 1917079 DIMWGNAWZTWTMA-GOSISDBHSA-N 463.317 4.186 0 40 JIAB O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1cccc(Br)c1 2430069 ROJIMRYPIQXPGT-UHFFFAOYSA-N 467.352 4.218 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)c(Cl)c2)sc(C)c1C 2618869 FYJXWGPMJZRTSG-UHFFFAOYSA-N 479.407 4.108 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl 2628474 MPQCYRHOUDPLQK-UHFFFAOYSA-N 467.330 4.128 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)N(CCO)Cc1ccccc1 3217999 ZQRFRSCREZMPMN-UHFFFAOYSA-N 478.492 4.141 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(F)cc2)cc1 3298685 YWDQPQLBCYXNMY-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)c1 3354180 HJAMLCQLKRWIOC-UHFFFAOYSA-N 460.914 4.213 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(COc2ccc(Cl)cc2)cc1 3358976 KZCIXDGASLKCNP-UHFFFAOYSA-N 486.977 4.192 0 40 JIAB C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)NCc1ccco1 3363553 DAIBOLJVMLKAJO-IERDGZPVSA-N 462.531 4.170 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(I)cc1 3373041 TZSKNVPYIMTGTO-XCVCLJGOSA-N 473.213 4.088 0 40 JIAB O=C(COC(=O)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1ccc2ccccc2c1 3377586 JVOCOYDMHQMHJU-SQJMNOBHSA-N 464.518 4.051 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1ccc(OC)c2ccccc12 8425539 NBFLOXJVMAODSX-XOYGFPHKSA-N 490.606 4.022 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)n2nc(SCc3ccccc3)nc2N1 8661122 IZXXHXIWJCTXAT-OAQYLSRUSA-N 455.547 4.288 0 40 JIAB O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8741783 DAEGRKBSSXRRQD-DXIQSLLYSA-N 476.476 4.431 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3nc4ccccc4s3)c2)cc1 8746735 QOWYLUIJFDTUMK-UHFFFAOYSA-N 454.529 4.463 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n[nH]2)cc1C 8845275 VKSXXTGXHXTCEP-KRWDZBQOSA-N 468.579 4.215 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(C)c3)cs2)c1 8850081 DGPKCZUTQVMERM-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB NC(=O)[C@H]1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2ccccc2O1 8987554 GKHYKWLKFZCGTB-HSZRJFAPSA-N 472.932 4.015 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1C 9223894 KMBLNKAQAYJCJQ-LJQANCHMSA-N 482.602 4.308 0 40 JIAB CCn1c2ccccc2c2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)nc21 9467354 PXIYXQOPHIWJMC-UHFFFAOYSA-N 467.352 4.062 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 9510167 YCKZTCMZVWDRIT-CCEZHUSRSA-N 458.543 4.147 0 40 JIAB O=C(COc1ccc2ccccc2c1Br)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9516727 XDJPERZGAUPJSN-LJQANCHMSA-N 488.403 4.197 0 40 JIAB O=C(CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)N1CCC(Cc2ccccc2)CC1 9604311 VFFFUCJPPLWMPE-UHFFFAOYSA-N 495.623 4.244 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4cc(Cl)ccc4C)CC3)CC2=O)cc1 9668541 ZRJNABUUUUNAJS-LJQANCHMSA-N 453.970 4.187 0 40 JIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9713225 KPGUGORYNMCNCF-UHFFFAOYSA-N 495.988 4.236 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1 9830095 NQNADCISGMAXGD-UHFFFAOYSA-N 473.595 4.244 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9834920 OHTDLRCJCDJPLW-XMMPIXPASA-N 454.958 4.126 0 40 JIAB COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccnc3)C2=O)c1 9933970 PHVBXVYPLYDLFB-OAQYLSRUSA-N 464.909 4.110 0 40 JIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nnc(C(F)(F)F)s1 9970922 PHJAXAWHGOGQOO-JTQLQIEISA-N 450.442 4.168 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 9984640 OTUDYBYOYJIEFN-HSZRJFAPSA-N 457.534 4.485 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2cccnc2Cl)cc1 9985801 FITOTMAXXLRTAG-UHFFFAOYSA-N 467.909 4.110 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2)c1C 10164511 OXHAROCQEHBWGK-UHFFFAOYSA-N 477.630 4.452 0 40 JIAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2ccc3c(c2)CCCC3)o1 10219137 OBUWNZSFNLDBHW-UHFFFAOYSA-N 459.955 4.461 0 40 JIAB CC(C)c1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)n1Cc1ccco1 10988990 YHDQEMYCSFODGH-UHFFFAOYSA-N 467.595 4.012 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)cc1 12627914 GMADWIXNIPCEBO-LJQANCHMSA-N 454.530 4.228 0 40 JIAB C[C@]12C(=O)N(c3ccc(C(=O)NC4CCCCC4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12662736 JLUYMCKNRPDSGV-MHZLTWQESA-N 456.546 4.471 0 40 JIAB biogenic Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nc2cc(Cl)ccc2c(=O)n1CCCOC(C)C 12750717 MWJZFHHWYVWVGE-INIZCTEOSA-N 492.045 4.335 0 40 JIAB O=S1(=O)CC[C@@H](N2CCN(c3nc(/C=C/c4ccccc4)nc4sc5c(c34)CCCC5)CC2)C1 12761620 FUSGZPPTOKSWEM-CTDFXDFQSA-N 494.686 4.050 0 40 JIAB CCCNC(=O)C1CCN(C(=O)c2cc3c(C)nn(Cc4ccccc4Cl)c3s2)CC1 12793307 VEEDAOZZQRAWKJ-UHFFFAOYSA-N 459.015 4.486 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)Nc1cccc2ncccc12 12816598 KQJZNDCFZZYDIN-UHFFFAOYSA-N 450.848 4.416 0 40 JIAB CC(C)CN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@@H]1CCS(=O)(=O)C1 12927279 BSOKWSZJMTXYAA-LJQANCHMSA-N 450.674 4.018 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2)C1 12933261 RBGBEFWTXVGMTQ-HNNXBMFYSA-N 498.432 4.125 0 40 JIAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)cc3)n2)cc1 13495038 UBXWHRMWJYTBQB-UHFFFAOYSA-N 450.358 4.275 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13680486 PNVBVQYYOKPWFV-MRXNPFEDSA-N 499.416 4.351 0 40 JIAB Cc1cc(C)cc(OCC(=O)N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)c1 13942925 HSBTUYWEKNMOBN-IBGZPJMESA-N 471.273 4.332 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 14095318 ITHQROZBIMGRBQ-UHFFFAOYSA-N 468.560 4.101 0 40 JIAB COc1cc(C(=O)NCCCN2CCCC2=O)ccc1OCc1ccc(Cl)cc1Cl 15421338 ASMMUAMPRJWCFI-UHFFFAOYSA-N 451.350 4.323 0 40 JIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1Br 16449281 IFIPOKDBRZOVAT-UHFFFAOYSA-N 488.329 4.431 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)cs2)cc1OC 16694845 SNCULFSCNDIXPJ-LJQANCHMSA-N 466.559 4.309 0 40 JIAB CSc1ccc(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1NC(C)=O 16815447 LLIXUFPDUZAMGW-UHFFFAOYSA-N 465.453 4.162 0 40 JIAB CC(=O)Nc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 18178748 BCRALWJTFKMIOT-VABKMULXSA-N 461.905 4.350 0 40 JIAB CCCNS(=O)(=O)c1cccc2c(NC(=O)[C@H]3CCCN3C(=O)OCc3ccccc3)cccc12 19204326 JVURIFOMNCBLHJ-HSZRJFAPSA-N 495.601 4.268 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1cccc(Br)c1 19931118 YKNBTHFCTDIXRM-VGSWGCGISA-N 487.419 4.216 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccccc2Br)cc1)S(=O)(=O)c1ccccc1 19937827 GWMKDYXWVLKQBH-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2s1 20016451 RWJDYWGGJKWTIJ-UHFFFAOYSA-N 472.588 4.036 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)cc2)cc1Cl 20021095 VEDRVNQJJWSCND-UHFFFAOYSA-N 462.930 4.284 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20041832 APQMLLLYBRRPDH-DEOSSOPVSA-N 474.692 4.019 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(OC(F)F)c(OC(F)F)c1 20134036 PFPWDBRNZNFGNM-GOSISDBHSA-N 493.417 4.417 0 40 JIAB COc1ccccc1C(=O)Nc1ccccc1N1CCN(Cc2nc3ccccc3n2C)CC1 20428272 BHLRIEAKRQLNPB-UHFFFAOYSA-N 455.562 4.156 0 40 JIAB C[C@H]1Cc2cc(C(=O)NCCc3ccccc3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448435 NCGCOSDTSWWJIA-KRWDZBQOSA-N 454.979 4.452 0 40 JIAB O=S(=O)(c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc1)N1CCCC1 22089738 GLZCKFJUFINSRK-UHFFFAOYSA-N 498.599 4.056 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 22232700 GFVSQGJMISVJSN-UHFFFAOYSA-N 470.522 4.012 0 40 JIAB CCCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(I)cc1 22257663 FGTCLFFQKIFRIE-UHFFFAOYSA-N 477.302 4.159 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)cc1 22364377 MTLATDVSVPMMQL-HSZRJFAPSA-N 498.601 4.175 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccccc2Cl)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698176 MXJLLPBJGZLUJI-HSZRJFAPSA-N 485.968 4.021 0 40 JIAB Oc1c([C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccco3)nn12 22852623 PQOCFDCMWPGLCI-IBGZPJMESA-N 465.510 4.400 0 40 JIAB CCOc1cc2c(cc1NC(=O)CCc1nc(-c3ccc(OC)c(OC)c3)no1)O[C@@H](C)C2 29129575 LDXODHWGPHGDKU-AWEZNQCLSA-N 453.495 4.047 0 40 JIAB COc1cccc(-c2nc(CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)cs2)c1OC 32806045 SAKHPOYRCBOXDX-UHFFFAOYSA-N 487.647 4.032 0 40 JIAB CCc1ccccc1NC(=O)[C@H](C)Sc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087720 UMOBAFJGOIZRNB-SFHVURJKSA-N 499.658 4.246 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCCN3C(=O)S/C(=C/c4cccnc4)C3=O)cc12 33462711 BKZKEYXOHNYVAX-UDWIEESQSA-N 489.582 4.257 0 40 JIAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1cccc(F)c1 35263466 IWYWMUSWQAHRQP-UHFFFAOYSA-N 453.882 4.407 0 40 JIAB O=C1c2ccccc2C(=O)N1CN(C(=O)Cc1ccccc1)c1ccccc1I 35402340 TXKLMBKOSFMGAQ-UHFFFAOYSA-N 496.304 4.121 0 40 JIAB Cc1ccc(OCc2cc(=O)n3c(ncn3C(C)C)n2)c(NC(=O)c2ccc(Cl)cc2)c1 41077122 ZGIGDNBUGRFLTD-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB O=C(CN1CCC(NC(=O)c2ccc(N3CCc4ccccc4C3)cc2)CC1)Nc1ccccc1 58161175 WSNWBROMOFXXBB-UHFFFAOYSA-N 468.601 4.082 0 40 JIAB CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58169378 USSURZRSYXXNRT-VWLOTQADSA-N 476.646 4.463 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(C(=O)c3ccccc3C(=O)c3ccc(F)cc3)C2)cc1 68834111 JUXFQQNKGMSEMD-HXUWFJFHSA-N 494.588 4.196 0 40 JIAB CCc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)cc1 71768577 UPKWDOHSMMVPCA-UHFFFAOYSA-N 450.502 4.477 0 40 JIAB CCOC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2c(NC(=O)c3cc(C)oc3C)scc12 77106678 BYNRDVDDQHVLTA-UHFFFAOYSA-N 467.503 4.095 0 40 JIAB O=C(O)CCCCCN1C(=O)/C(=C/c2ccccc2I)SC1=S 96663481 NXKBWFCYAWLKRG-RAXLEYEMSA-N 461.346 4.137 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1OC 100574131 XENMXNXHQDFLNU-LPOZWGFCSA-N 470.635 4.461 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 100898388 SANUZPPRZBCSJZ-VWLOTQADSA-N 490.531 4.250 0 40 JIAB CCOC(=O)[C@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@@H]12 101105042 MORNFWPEAYSCAK-GCRBCNLFSA-N 453.579 4.055 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@@]23C[C@H]4CC[C@@]2(C)[C@@]4(C)CN3C(=O)c2ccccc2)CC1 101121614 XGQKRNCJGVJIHI-GDNYIZLESA-N 473.617 4.065 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 102085889 UGFHVYFTQTZOJQ-QALHXSLCSA-N 470.525 4.063 0 40 JIAB CC1(C)[C@@H]2CC[C@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@]1(C)C=C[C@@H]3[C@]34C=C[C@@]31c1ccccc1CC4)C2 104293871 GYADQJKRVWCFCY-WVUAMLANSA-N 455.602 4.479 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3OC)cc2)cc1 138538988 ZTGCNBUAIQVVNC-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 138672833 NUYDITBABKYVDN-CRAIPNDOSA-N 473.367 4.103 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2)n1 216341410 AWVVHEREHAPKMJ-GOSISDBHSA-N 476.558 4.453 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224010148 UQLNCOQHKAWIHX-MHZLTWQESA-N 490.600 4.249 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c(C)c1 224061091 ZCBWGFVDHQFMJY-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 224061341 AQYMSLNAKPWLGM-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCc3ccc(CN4CCCC4)cc3)ccc2n1Cc1ccccc1 224520907 JODXPNCMXOTWCS-UHFFFAOYSA-N 493.654 4.186 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c1 224759616 RPCTWHAFXFDWFO-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224832999 QANBSRVGJYNTPK-VWLOTQADSA-N 471.667 4.150 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NCCCc2ccc(C(C)C)cc2)s1 224966886 HFXVFPONJJDSBU-UHFFFAOYSA-N 458.609 4.133 0 40 JIAB CC[C@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccc(S(C)(=O)=O)cc1 225588045 SRIFYHBDEPRAOA-QFIPXVFZSA-N 467.006 4.362 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1C 225684892 VVBTVHHRSSMAIY-UIOOFZCWSA-N 491.661 4.456 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014937 JRXIZXXQWDEBFD-RTBURBONSA-N 496.681 4.207 0 40 JIAB CC(=O)N1CCN(CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)C[C@@H]1c1ccc(C(F)(F)F)cc1 257220153 DJTZYQGTZIONPN-XMMPIXPASA-N 486.538 4.325 0 40 JIAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(CC(=O)NC(c4ccccc4)c4ccccc4)C[C@H]23)cc1 257246629 IVAGRZJZQJPKJL-MPFGFTFXSA-N 497.639 4.237 0 40 JIAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 260723273 XNJQKGKTIBVDSM-KRWDZBQOSA-N 490.073 4.410 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 260888483 OUJRDMHCOHMUNP-LJQANCHMSA-N 478.058 4.105 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 260924398 HNDXOKJGFLDNMV-QZTJIDSGSA-N 462.612 4.168 0 40 JIAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408604391 ILDHYKCWJHTJST-UHFFFAOYSA-N 467.740 4.449 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cccc(C)c2)c1 408610480 RETJPKYARLYMLQ-UHFFFAOYSA-N 495.601 4.123 0 40 JIAB COc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(I)c1O 408634377 QJMUOQIIPSFJTJ-ZSOIEALJSA-N 468.272 4.100 0 40 JIAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)cc1C 408661032 APJWRRRSUVKWFS-UHFFFAOYSA-N 463.328 4.057 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1cccc(Cl)c1)Nc1ccc(Br)cc1 408661811 CTPGPBKJTFNJPK-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1 409058617 UAGVGJPOOZJILN-RRPNLBNLSA-O 469.609 4.166 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1[C@H](C)NC(=O)c1ccccc1 409127106 OYHUWMLFVGBMDQ-KRWDZBQOSA-N 495.605 4.085 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409168036 KTJNQWKUKRGTEP-GOSISDBHSA-N 495.649 4.315 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccccc1Br 409173629 MYOQGRGFBPXFLR-OUKQBFOZSA-N 461.337 4.173 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2ccccn2)n[nH]1 409175271 ZPDIEPCRILJRKG-KRWDZBQOSA-N 479.393 4.364 0 40 JIAB COc1ccc(Cl)cc1C1=N/C(=C\c2cc(Br)ccc2OC(C)=O)C(=O)O1 409192318 ASOAHORAKMTNEN-NVNXTCNLSA-N 450.672 4.381 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O 409207931 CTPBRHOWDZXCQK-DHDCSXOGSA-N 490.361 4.315 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(CCN4[C@@H](C)CC[C@@H]4C)CC3)cc(-c3cccs3)nc21 502472483 ZWGFUQQBTHYUMK-PMACEKPBSA-N 480.682 4.371 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4cccnc34)[C@H]21 604405538 PQELDTMPYIJOEU-SANMLTNESA-N 494.507 4.006 0 40 JIAB biogenic Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1n[nH]c(-c2ccccc2Cl)n1 642588970 RUBFNKFGRUUJGV-UHFFFAOYSA-N 488.857 4.768 0 40 JIAB CNC(=O)C12CCCCN(C(=O)c3ccc(Cl)cc3)CCOc3ccccc3C(=O)N(CC1)CC2 643574142 FGLUGXBLAULEDH-UHFFFAOYSA-N 498.023 4.014 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2c(C)noc2C)Cc2cc(F)c(F)cc21 643581439 RPLOMGAQZTZPGA-UHFFFAOYSA-N 476.568 4.459 0 40 JIAB Cc1ccc(F)c(CN2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549166164 ARTIRNVYZQBULE-XMMPIXPASA-N 451.586 4.205 0 40 JIAB CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5cccc(F)c5)c4)cnc3c2)cn1 1772615901 CGECJCJUHCZZGO-UHFFFAOYSA-N 498.562 4.243 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2154108 LRBDFTCHXNSVFG-HOSQHVHZSA-N 465.546 4.383 0 40 JIAB biogenic Cc1nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1 2625282 NXPDHXCZBGQRRZ-UHFFFAOYSA-N 450.589 4.178 0 40 JIAB aggregator CCOc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O 2649054 UMSJOKPVYCZMRQ-UHFFFAOYSA-N 487.537 4.090 0 40 JIAB O=C(c1cc(C(=O)NCc2ccccc2)c(=O)n(Cc2ccccc2)c1)c1cc(Cl)ccc1O 3256426 BLNVTRUCCCLLNE-UHFFFAOYSA-N 472.928 4.417 0 40 JIAB aggregator COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC 3268415 KCQUFUZXRXPCRX-UHFFFAOYSA-N 460.486 4.028 0 40 JIAB COc1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N(C)Cc1ccccc1 3437997 YORDCRNWFPCSSP-UHFFFAOYSA-N 493.537 4.150 0 40 JIAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccc(Cl)cc4)c(=O)n2C3)cc1 4236142 ATQPYYMKNYNFAG-FUHWJXTLSA-N 492.963 4.414 0 40 JIAB biogenic,in-vitro CCC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 4375136 IMZNMIUGRQGXNT-DEOSSOPVSA-N 477.540 4.238 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cc4c(cc2Br)OCO4)N3)C1 8722372 YQAHKMNFPCSYQI-INIZCTEOSA-N 480.340 4.183 0 40 JIAB CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc(C)c(C)c2c1=O 8752636 SSSQWMKPAGHGIO-UHFFFAOYSA-N 457.577 4.181 0 40 JIAB Cc1c(S(=O)(=O)CCNC(=O)NCc2cccs2)c2ccccc2n1Cc1ccc(F)cc1 8808595 PHTYWOSUFZVIGV-UHFFFAOYSA-N 485.606 4.472 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2ccccc2SC)ccc1OCC(=O)Nc1ccc(F)cc1 8824230 PPUSKXZYYNUVSV-UHFFFAOYSA-N 498.532 4.369 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1cc(Cl)ccc1N1CCOCC1 8826303 DEEYXYZMGWEMJR-UHFFFAOYSA-N 480.977 4.254 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccnn2C(C)C)nc2sc(C)c(C)c2c1=O 8922440 QGQLLXBKWNVYAH-UHFFFAOYSA-N 463.629 4.010 0 40 JIAB O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)Nc1ccc(OCc2ccccc2)cc1 9304738 ULCFGNYTOGYLEV-UHFFFAOYSA-N 458.518 4.153 0 40 JIAB CC[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1CC)C(=O)Nc1cccc(C(C)=O)c1 9328809 WTQYBFIUKWTNJW-FQEVSTJZSA-N 483.569 4.079 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)cc1 9346616 KADHJQRVRNVNLM-HZPDHXFCSA-N 486.619 4.377 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1C(=O)N1CCOCC1 9356152 XOODXGGCGCGWPC-UHFFFAOYSA-N 484.599 4.120 0 40 JIAB CC[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C 9375399 ONTALKDFBTUNQL-VGSWGCGISA-N 480.638 4.417 0 40 JIAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1 9392196 ROVHOULWRAFIDV-HSZRJFAPSA-N 455.580 4.325 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCC(=O)Nc2c(C)cccc2C)ccc1C 9440616 ARCFYINXYOFPEN-UHFFFAOYSA-N 479.602 4.196 0 40 JIAB O=C(NCCc1ccc2c(c1)OCCO2)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9468070 XRMZAQCANOISEH-UHFFFAOYSA-N 490.940 4.024 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9516641 KKVMZSDNYOVHPV-NRFANRHFSA-N 469.632 4.377 0 40 JIAB COc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCc1c(C)noc1C 9630790 MJBRMFFDOXXVPL-UHFFFAOYSA-N 468.550 4.121 0 40 JIAB CCOc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccc(C)c2)cc1 9633421 GWODNPDBBHDITR-UHFFFAOYSA-N 470.558 4.496 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)nc2ccccc21 9703955 PCNPYQKOHGANFN-UHFFFAOYSA-N 492.601 4.419 0 40 JIAB Cc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5cccs5)CC4)c23)cc1 9730041 IXCBTBJZWITPMN-UHFFFAOYSA-N 456.618 4.239 0 40 JIAB NC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 9782460 CNZYOWSTQKBIGF-SFHVURJKSA-N 469.592 4.033 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N1CCC(C(=O)c2ccccc2)CC1 9987325 WWTNDVAKVVFVLB-UHFFFAOYSA-N 482.536 4.227 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccccc1Br 10077786 QCZVVHFYLQBKRP-UHFFFAOYSA-N 461.337 4.267 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 10314601 OXUQBGGYYBCWPW-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB Cn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@@H]2c1ccc(OCc2ccccc2F)cc1 12427743 NOLQAIAOFHZVHM-LJQANCHMSA-N 468.488 4.378 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 12508407 FHFUSGBTZSBTMF-KRWDZBQOSA-N 482.558 4.067 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 12760251 UITJFEDRUQWKIO-QFIPXVFZSA-N 462.999 4.113 0 40 JIAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(c2ccc(F)cc2)CC1 12850974 WEASLSNBKLBWLM-LPHOPBHVSA-N 463.435 4.238 0 40 JIAB COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)cc1OC 12887944 NPQBHQAOMXZVTP-UHFFFAOYSA-N 481.545 4.226 0 40 JIAB biogenic COc1ccc(CCCN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1OC 12889335 RVDAOPKSPCUAPT-UHFFFAOYSA-N 460.983 4.393 0 40 JIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12924756 PGUAFTMMGSUGCJ-UHFFFAOYSA-N 482.364 4.136 0 40 JIAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc1 13006537 NREQDUNXINKGCS-LJQANCHMSA-N 453.587 4.300 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 13024884 UYKCHDVOWGFDFQ-AREMUKBSSA-N 499.571 4.239 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc([C@@H](C)CC)cc3)CC2)cc1 13062886 VOCPKUBBWCIHON-PMACEKPBSA-N 457.640 4.096 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)NCCc1c[nH]c2ccccc12 13120775 UQKPWCICSCMPRG-GOSISDBHSA-N 497.020 4.161 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500493 XXASKGYPQODRGW-URXFXBBRSA-N 492.649 4.463 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)cc1 13504858 HBZTVIYCLLMFGT-DEOSSOPVSA-N 464.495 4.050 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 13525112 LFXCJOSOLIHWKT-SFHVURJKSA-N 482.505 4.401 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(OC)c(OC)c3)cc2)cc1 15438850 IRULWCSPIYWVRU-UHFFFAOYSA-N 484.574 4.475 0 40 JIAB COc1cc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 15958578 VNKCHUMFJCPYPJ-IDNYDCHQSA-N 468.594 4.328 0 40 JIAB biogenic COc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)s2)cc1OC 18041939 VFZYCGVAWATTMP-UHFFFAOYSA-N 453.564 4.463 0 40 JIAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)n3c2nc2ccccc23)cc1 19817717 YOLQZWGTAKOKTH-QHCPKHFHSA-N 456.502 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H]2CCCc3ccccc32)cc1 20010417 MUVHFEQIOFWIMJ-AREMUKBSSA-N 462.615 4.422 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)c(C)c1 20022729 FSPAXFLGKIKZAC-MRXNPFEDSA-N 483.428 4.044 0 40 JIAB Cc1cc(NC(=O)COc2c(C)cc(Br)cc2Br)cc(C(=O)O)c1O 20144495 SZTBNJSLRZPPRF-UHFFFAOYSA-N 473.117 4.250 0 40 JIAB Cc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cccc(I)c1 20151787 ZNLWRQRDACEUDK-UHFFFAOYSA-N 492.338 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)ccc2C)cc1 20235062 JOFNBHQKIZVFMA-UHFFFAOYSA-N 469.632 4.111 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCSCc1cccc(Cl)c1)S(C)(=O)=O 20237350 DZYWSNPRSJTJII-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)CSc4ccc(C)cc4)c3)nc2s1 20859227 KSEJOFNDPWRZJZ-UHFFFAOYSA-N 466.588 4.332 0 40 JIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)CCc2c(C)nc3ncnn3c2C)cs1 21476892 DVXHJPIZBCLXKT-UHFFFAOYSA-N 484.969 4.212 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3ncc(Cc4ccc(Cl)cc4)s3)cc2C1=O 21773265 GNSKFWHVLHAIDH-UHFFFAOYSA-N 469.950 4.272 0 40 JIAB Cc1ccc([C@@](O)(CCNc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)C(F)(F)F)o1 22751614 SOZNUKLCCRYKBL-NRFANRHFSA-N 484.544 4.294 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182069 RXFCMQJTXFBQNH-HXOBKFHXSA-N 477.602 4.257 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 24590809 GEQUXASLEDFZQZ-UHFFFAOYSA-N 456.542 4.083 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)CC(C)C)CC3)cc12 25050643 LFVFERYOBHDIMW-UHFFFAOYSA-N 459.015 4.438 0 40 JIAB CCOc1ccc(C(C)=O)cc1CSc1nnc(N2CCOCC2)n1Cc1ccccc1 26681279 ORTITPWWRVGJLS-UHFFFAOYSA-N 452.580 4.057 0 40 JIAB O=C(c1cc2cc(Br)ccc2oc1=O)N1CCN(C/C=C\c2ccccc2)CC1 28051486 QEIRUIFZHBDBJA-DAXSKMNVSA-N 453.336 4.027 0 40 JIAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCOCC3)sc21)c1ccc2ccccc2c1 32615596 MRAWXJGFEWJTBD-UHFFFAOYSA-N 488.594 4.454 0 40 JIAB O=C(Oc1ccc(Br)cc1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32623409 HULCUXSTTRPLRO-UHFFFAOYSA-N 485.718 4.225 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35633375 BIRDAOLMKXRIRL-CNNODRBYSA-N 462.399 4.498 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc2c1CCCCC2 36614053 DAUSBWRTCKERGQ-UHFFFAOYSA-N 465.575 4.492 0 40 JIAB CCC(=O)N1CCc2cc(C(=O)Nc3ccc(OCC(=O)N(CC)CC)c(Cl)c3)ccc21 40145058 AZSAQZUTJJRNKF-UHFFFAOYSA-N 457.958 4.139 0 40 JIAB O=C(Nc1ccccc1S(=O)(=O)N1CCCCC1)c1cccc(OCc2cscn2)c1 40150662 DZTTZCPFMJEAEY-UHFFFAOYSA-N 457.577 4.149 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 61999501 OZCCPRUAIQWUJS-XSHKJCDBSA-N 477.564 4.318 0 40 JIAB biogenic CCOc1cc(C(=O)N[C@H](C)c2cc(F)ccc2N2CCN(C)CC2)ccc1OCc1cccnc1 62591991 LWRMXZVQFFHSGJ-HXUWFJFHSA-N 492.595 4.441 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C=C(c2ccccc2)N=3)cc1 67191198 VNRGWGQZRQTTEX-TWBKXSQYSA-N 454.551 4.020 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc2c(c1)OCCO2 67292323 QOSMLKFJXWXUIV-LTHSRMNQSA-N 485.334 4.108 0 40 JIAB Cc1c(C(=O)Nc2ccccc2Cl)nnn1CC(=O)Nc1ccc(Br)cc1F 67323258 DHRGFLGCHAEKFC-UHFFFAOYSA-N 466.698 4.033 0 40 JIAB CC1(C)[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)Cc1ccccc1 67890165 UMLFVMKZKGIUGU-KCWPFWIISA-N 472.633 4.313 0 40 JIAB biogenic,in-vitro O=S(=O)(c1ccccc1N1CCO[C@@H](c2ccccc2Br)C1)C(F)(F)F 72073132 FFLUEDIGNKAHNX-OAHLLOKOSA-N 450.276 4.321 0 40 JIAB CCOc1ccc(CCNC(=O)Cn2cccc2-c2nc(-c3ccccc3)no2)cc1OCC 98211355 JUMOGPPUYBXWEK-UHFFFAOYSA-N 460.534 4.361 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)N1CCOCC1 101507586 PMZXNAUXNJQUOT-CENDIDJXSA-N 488.629 4.333 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(C)cc2)cc1 113937793 DVHUFUXSVODSNX-SFHVURJKSA-N 456.539 4.215 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222976387 ZBKNNYUFPZAMDN-GOSISDBHSA-N 461.537 4.273 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C 223201845 GYAKQIWIFNOWBY-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223205502 MOOSQJLBEMLRCK-AREMUKBSSA-N 462.565 4.161 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1C(C)C 223307338 CWUFMTTYHPFTAY-IAGOWNOFSA-N 450.576 4.298 0 40 JIAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 223544343 OMPGNTNHWOCHBG-UHFFFAOYSA-N 472.994 4.089 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl 223919552 DEBJFSZJXQNFHY-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 223987510 NZLJSFRBLNOTOH-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 224121097 IPBIRCFBWLPNLJ-QFIPXVFZSA-N 493.629 4.072 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224188457 LKVZDURSGFQSGA-QGZVFWFLSA-N 474.932 4.217 0 40 JIAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1C 224636282 PUVQRYGJKYQMMI-QGZVFWFLSA-N 452.532 4.073 0 40 JIAB Cc1cc(N(CCCC(=O)NC[C@@H](C)c2ccccc2)S(C)(=O)=O)ccc1Br 224787921 DXUJUDDNIFWNKU-QGZVFWFLSA-N 467.429 4.224 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225110775 DVFZSWMPITUVQC-WOJBJXKFSA-N 457.574 4.440 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225432462 MKLPCVKOYTZQJD-YADHBBJMSA-N 485.635 4.021 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225548162 LQGMFTJYCSXBQJ-YKSBVNFPSA-N 477.605 4.093 0 40 JIAB Cc1nc(-c2cccnc2)sc1C(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 225859273 GWRZOTWGMFSHNM-QFIPXVFZSA-N 470.554 4.238 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225877061 CWQJCAVCMGDZSB-AWEZNQCLSA-N 493.076 4.132 0 40 JIAB CS(=O)(=O)N[C@H](CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 225949412 AXCJVCZPFHVPGF-HXUWFJFHSA-N 495.432 4.140 0 40 JIAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 226015451 KQVBCNPCNHRWJQ-UHFFFAOYSA-N 496.681 4.495 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1 245239350 IBQPBDMIJLPFPQ-NJYVYQBISA-N 464.543 4.025 0 40 JIAB CCOc1c(Br)cc(C=c2sc3nc4ccccc4n3c2=O)cc1Br 250374217 DSZGDQAHABUGQX-UHFFFAOYSA-N 480.181 4.381 0 40 JIAB CCc1cc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)on1 257243318 IGJOPTAHRXNZKI-UWJYYQICSA-N 459.974 4.203 0 40 JIAB Cc1cncc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 257300198 RTIIDXPUWJSOLN-MHZLTWQESA-N 485.072 4.177 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN(C)C2CCCC2)CC[C@@H]1Oc1ccc(F)cc1 257315868 VDBDQIKRDLHILT-HOFKKMOUSA-N 495.639 4.345 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccccc4C[C@H]3C)C2)cc1Cl 260752043 WZSMKGHMKMCDHE-SJLPKXTDSA-N 462.999 4.117 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 260793038 IRAWRMIJRWQEKJ-GFCCVEGCSA-N 463.050 4.041 0 40 JIAB CCOc1ccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260939124 QHYBSHWYJRECCA-LJQANCHMSA-N 458.624 4.388 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)cc1 408547815 NHSUFUOWKQXVKZ-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 408555035 FMXYHJDASNDJNU-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB COc1ccc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)O)c2)cc1OC 408564669 DMUOWINBVLQZCH-UHFFFAOYSA-N 476.529 4.086 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccc(Br)cc1 408580020 POINWLMAHMFTHX-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1 408582251 WCGDFFXUKNZPTC-OAQYLSRUSA-N 489.547 4.075 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1Br 408700968 PEFZZQMQYQOOMF-UHFFFAOYSA-N 451.386 4.430 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409133371 SXMNYGNHEXCXAJ-GOSISDBHSA-N 451.596 4.445 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc(F)c1 409142660 LHOCBHVPCZDYHT-LZYBPNLTSA-N 451.859 4.188 0 40 JIAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 409173693 QHZFUAPTYLCALL-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)cc1 409178376 LRSIYJUVQRIJTI-UHFFFAOYSA-N 471.465 4.069 0 40 JIAB O=C(Nc1nc(CC(=O)N2CCO[C@H](c3cccc(Br)c3)C2)cs1)c1ccccc1 500278996 QEZSBAWTNNJROI-IBGZPJMESA-N 486.391 4.301 0 40 JIAB COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)c2ncccc2c1 604406245 ZMPCJAIAWMTBSR-ZCJNKJSCSA-N 488.588 4.050 0 40 JIAB biogenic Cc1c(C(=O)N2C[C@H]3CC[C@H]2[C@H]2CN(Cc4ccccc4)C[C@@H]32)nnn1-c1cccc2cccnc12 656419887 RIYOOVFXQYEHBJ-ROHNOIKCSA-N 478.600 4.107 0 40 JIAB CC(=O)N1CCCCCCCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)Cc2ccccc21 2037884868 CQFDSZRKVOYHAO-LJQANCHMSA-N 499.633 4.304 0 40 JIAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(Cl)cc3)n2)cc1 797089 WRVGJJYLEJHCSS-UHFFFAOYSA-N 476.924 4.283 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccc(F)cc3)cc2c1 918475 RPEKPZMPAUAMBY-UHFFFAOYSA-N 480.561 4.418 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)c1 1339343 HNXJBIKEBRGRCN-SANMLTNESA-N 483.528 4.325 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 1366645 SMMYYKMNLGULKX-FQEVSTJZSA-N 471.351 4.121 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccccc2)cc1 1786033 GTSNKWMDYFBLFI-UHFFFAOYSA-N 490.541 4.136 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(OC)c(OC)c2)s1 2400853 AQZISYDHGSRDMC-FQEVSTJZSA-N 463.515 4.282 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)[C@@]2(SC(C(C)=O)=NN2c2ccc(OC)cc2)S1 2407497 NTGIOXGXMAIKKE-QFIPXVFZSA-N 455.561 4.420 0 40 JIAB COc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)c(OC)c1 2433841 WENKAJXUVNXCNG-UHFFFAOYSA-N 468.513 4.275 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCCc1ccc(F)cc1 2620100 KAJKQDZUVYMWHI-UHFFFAOYSA-N 490.560 4.312 0 40 JIAB CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc([C@H](C)CC)cc3)s2)c(=O)n(C)c1=O 2659398 HNDSLBXCXOFMOU-CQSZACIVSA-N 466.607 4.285 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2764616 ORCDAEDXFKSLHD-UHFFFAOYSA-N 451.935 4.133 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)sc2c1CCCC2 3164169 VONUWTLYURDVQD-UHFFFAOYSA-N 495.578 4.433 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1 3217005 NBTCICFQFRCSOG-UHFFFAOYSA-N 451.906 4.095 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4F)CC3)c2)cc1 3237123 WFZBLYVDJGASIV-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1C 3371026 RRACYEJSQXQMJA-ROUUACIJSA-N 494.009 4.103 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)nc1C 6599593 VTFWRCPZPYUGJX-JTQLQIEISA-N 462.622 4.489 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1CCc1ccccc1 6904226 RLBYDMUEPOCUIY-UHFFFAOYSA-N 473.558 4.100 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)NCc1ccco1 8661759 UQUFDEPLDKLHPL-QFIPXVFZSA-N 483.553 4.012 0 40 JIAB COc1cc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)CON2C)ccc1OCc1ccc(F)cc1 8781480 DEVXPNPWDHIMKH-DNQXCXABSA-N 457.523 4.174 0 40 JIAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCc4c[nH]c5ccccc45)c12)OC(C)(C)CC3 8791431 BODAZNNEPZXYAU-UHFFFAOYSA-N 460.530 4.424 0 40 JIAB biogenic COc1cccc(-c2c(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)oc3ccccc3c2=O)c1 8844399 WNTXJLHNBIPEGQ-UHFFFAOYSA-N 487.531 4.368 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(I)c2)o1 9198760 PHRACDUJHMSHSK-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9220047 XWEWWTNZYRPEEC-UHFFFAOYSA-N 491.544 4.490 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(OC)c2)cc1 9287951 IWYNOEMVISANGS-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccccn1 9339257 DXTQYLKTPWLXBX-IBGZPJMESA-N 475.570 4.316 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1-c1ccccc1 9365866 WMLNMAYBWVBIBY-UHFFFAOYSA-N 479.587 4.216 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1c[nH]c2ccccc12 9382325 KWMSMZPNSGWNFW-UHFFFAOYSA-N 471.970 4.466 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1 9403365 KGBGGMSWDQCDRX-OBGWFSINSA-N 486.634 4.101 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccnn3Cc3cccs3)cc2)cc1 9467804 ZZWSLJCIEGGDFH-UHFFFAOYSA-N 466.588 4.379 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2)sc(C(=O)Nc2ccccc2)c1C 9508858 FZANWQWRKNJXOY-UHFFFAOYSA-N 484.505 4.420 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)CC2)c1C 9511973 NLDDMUXCUZLTIE-UHFFFAOYSA-N 452.558 4.024 0 40 JIAB CCOC(=O)c1ccoc1CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 9516015 DILMRCWDLAHRMA-UHFFFAOYSA-N 450.557 4.030 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 9534333 XDHMMZKJPMBOPA-OAQYLSRUSA-N 475.574 4.289 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cc(C)ccn3)c3ccccc3C2=O)c1 9613551 FBYONIQZZFAYIP-QJOMJCCJSA-N 490.585 4.061 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)c2C)no1 9753480 QMTBYXQHOCVLEE-UHFFFAOYSA-N 479.558 4.477 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(CC)CC2)cc1Br 9908004 WLGCFHJGCUZAAS-UHFFFAOYSA-N 490.398 4.029 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCCOc1ccc(C(C)(C)C)cc1 9996055 YBOJQQJLXDGWKJ-UHFFFAOYSA-N 460.640 4.287 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10186973 WKKFBJWYVQNBOE-LJQANCHMSA-N 452.561 4.083 0 40 JIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 10420808 OEGROYPUFHXKHP-IBGZPJMESA-N 450.589 4.143 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1ccc2ccccc2c1 10603017 PEINZFLPGJVDFI-KRWDZBQOSA-N 478.526 4.095 0 40 JIAB COc1ccc([C@@H](NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c2nccn2C)cc1 10750263 MDJZHJGCXFDJHA-GOSISDBHSA-N 454.379 4.420 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N(C)Cc3ccccc3N3CCOCC3)s2)cc1OC 10901407 VACLHNYFHDINOM-UHFFFAOYSA-N 467.591 4.245 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C 11342552 WRPQCRXRVXMBSR-KRWDZBQOSA-N 478.998 4.315 0 40 JIAB CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 12390511 QSKDILKWLSRNSK-HSZRJFAPSA-N 465.550 4.425 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(Cl)cc3)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478130 AKOMPHWDADHAHL-OAQYLSRUSA-N 496.955 4.177 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(-c2ccccc2)c2c1CCC2 12762095 JJSZYYYJIHHGKY-UHFFFAOYSA-N 456.468 4.481 0 40 JIAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 12890378 ZQHGTLJKPRUGRW-MSOLQXFVSA-N 484.552 4.077 0 40 JIAB biogenic CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4ccccc4c3)CC2)c1 12921894 WWCASJCWDJBCCV-GOSISDBHSA-N 464.587 4.321 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCCCC1 13059035 RJWDEGVBLMQDLJ-UHFFFAOYSA-N 454.514 4.299 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccccc3)nc12 13070692 QCCJYTSUWNZQRP-UHFFFAOYSA-N 471.586 4.327 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C[C@@H](C)O1 13096914 UMAUMMHZJSTDRP-BETUJISGSA-N 476.904 4.409 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 13497501 DNAWTYCETWRINS-SANMLTNESA-N 489.551 4.206 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 13505803 AKUGWOHOXGAVDC-AREMUKBSSA-N 489.576 4.238 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1 13506106 WYBSZNPXXIWVSK-QHCPKHFHSA-N 497.642 4.381 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c(C)c1 13670248 CUBFVQHEIUMVBG-UHFFFAOYSA-N 492.903 4.249 0 40 JIAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 13940863 MJUGUPJNLXRWOW-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccncc1 14142112 SDBPTQJGJHGBRK-QFIPXVFZSA-N 467.595 4.127 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1OC 15360060 XTWWWOSYBAESJJ-CYBMUJFWSA-N 462.362 4.121 0 40 JIAB COc1ccc(Cn2c(SCc3nc(-c4ccccn4)no3)nc3ccsc3c2=O)cc1 16843256 TXAFUNVBTSIPJR-UHFFFAOYSA-N 463.544 4.252 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1 16944921 WFVBHJZTXGXAPB-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB COc1cn(CC(=O)Nc2ccc(C)c(Cl)c2)c(CSc2nc(C)cc(C)n2)cc1=O 17120740 RAXPCPBXSVTKHM-UHFFFAOYSA-N 458.971 4.157 0 40 JIAB COC(=O)[C@H](N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc(OC)c1 20130623 QKZARSOBQATHQV-RPWUZVMVSA-N 468.981 4.434 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)/C=C/c4ccccc4)cc3)CC2)c1 20411664 BZNIBVCRCBUYRJ-MDWZMJQESA-N 471.557 4.318 0 40 JIAB COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1OC 21156951 VGRZZDSRQJGWLI-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB O=C(CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)Nc1nnc(-c2ccccc2)o1 22913287 QRJYPJDEXZBLJI-UHFFFAOYSA-N 489.526 4.361 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)CC2)cc1 23640901 BPELDENJMCFFQX-UHFFFAOYSA-N 497.544 4.072 0 40 JIAB O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1C[C@@H](O)COc1ccc(Cl)cc1Cl 28918384 FLSUCGOMUNTBAQ-BISSLNBESA-N 463.361 4.382 0 40 JIAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CN1CCC(C(=O)N2CCCC2)CC1 29159137 JIJGIMQPOPNMFU-UHFFFAOYSA-N 487.597 4.004 0 40 JIAB O=C(NCCc1cccs1)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302392 FQQMXNNCYQOMEC-UHFFFAOYSA-N 496.633 4.282 0 40 JIAB O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCN(c2ccccc2Cl)CC1 33311920 QQNWNPAWMNAPST-UHFFFAOYSA-N 477.996 4.488 0 40 JIAB COc1cc(C(=O)Nc2ccc(Br)cc2)cc(I)c1OC 33541135 WDDINTVZBGILLG-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB O=c1ccc(-c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)c2)n[nH]1 35378085 TXWAPARLIWYOGZ-UHFFFAOYSA-N 465.962 4.481 0 40 JIAB Cc1cccc(NC(=O)CSCC(=O)N[C@@H](Cn2ccnc2)c2cccc(C(F)(F)F)c2)c1 40146307 MKTLTQOYXAPUPT-FQEVSTJZSA-N 476.524 4.440 0 40 JIAB CCn1c(CN[C@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 40161524 BHCLFLZETWSONU-GOSISDBHSA-N 456.612 4.090 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(OCc2cc(=O)n3ccsc3n2)c1 41089500 NZIBIIDWSJGMSC-UHFFFAOYSA-N 461.952 4.098 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 44857231 TXBYJCZRXFWIAD-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(-c3nn(CC)c(=O)c4c3CCCC4)ccc2C)cc1 46027570 RVMUDDMCDGFSCM-UHFFFAOYSA-N 467.591 4.317 0 40 JIAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 57286273 AJWXFJIZMMAYBU-DEOSSOPVSA-N 469.632 4.240 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21 57426520 KKKYQAHRWKYECG-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N(CC(=O)NC1CCCCC1)c1ccccc1 59490170 RLSGTYYPSLDAHM-UHFFFAOYSA-N 481.412 4.102 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 67216179 XFQPGGRCKVDQCG-UHFFFAOYSA-N 471.535 4.334 0 40 JIAB CCCn1c(CNc2cccc(Cl)c2OCCOCC)nc2cc(S(=O)(=O)N(C)C)ccc21 68792191 PBUBIKZSUDROAV-UHFFFAOYSA-N 495.045 4.377 0 40 JIAB Cc1cc(=O)c(C(=O)NCc2cccc(OCC(F)(F)F)c2)nn1-c1cccc(C(F)(F)F)c1 69616030 STKZFBBDCROIKP-UHFFFAOYSA-N 485.384 4.431 0 40 JIAB O=C(Cn1cnc2ccccc21)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 89878665 GSPUXTUTEOEQLO-OAQYLSRUSA-N 462.893 4.204 0 40 JIAB CCS(=O)(=O)[C@](Br)(I)[C@@H](O)c1ccc(-c2ccccc2)cc1 96521091 GQDGTTKEJYQWEL-JKSUJKDBSA-N 495.176 4.305 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 97955790 FKTACQKFCWTYRG-CYXNTTPDSA-N 488.540 4.326 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 108183605 WFQFQOUZQXPSRQ-SECBINFHSA-N 485.709 4.427 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)CC1 169301220 DBWUIZGNBARRLJ-GJMWPJOQSA-N 481.596 4.223 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 222620210 SBVNPOPREILETD-HNNXBMFYSA-N 465.363 4.254 0 40 JIAB O=C(NCCSC1CCCC1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 222661810 RYKWOBYIIXLQIC-HNNXBMFYSA-N 479.495 4.327 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc4ccccc34)Oc3ccccc32)cc1 222851377 LRXYAKPOOQUMPZ-SANMLTNESA-N 472.566 4.421 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223069839 WRVBVWNJEBHDQK-FQEVSTJZSA-N 457.574 4.442 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223545774 ANXMZVWHRNUPCN-HSZRJFAPSA-N 454.592 4.196 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224332414 RGWTWSBMUNEFOQ-OAQYLSRUSA-N 463.965 4.397 0 40 JIAB COc1cccc(OCCNC(=O)CCCN(c2ccccc2-c2ccccc2)S(C)(=O)=O)c1 224902957 JJGYBJAYSLVCBD-UHFFFAOYSA-N 482.602 4.104 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1 225845614 ZNUZUAIEZOINQT-UHFFFAOYSA-N 450.560 4.027 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 225901614 WHTYJKWNJJTIGF-NAKRPHOHSA-N 483.612 4.052 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)c4cccc(-c5cncnc5)n4)C3)o2)cc1 257210193 BTPZZGZPECIBSK-IBGZPJMESA-N 455.518 4.146 0 40 JIAB CN(C)C(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccc(Cn4cccn4)cc3)ccc2c1N 257253754 KADPPAHUKTVBOE-OAQYLSRUSA-N 488.617 4.193 0 40 JIAB Cc1ccc(OCCN2CCN(c3ncc(C(=O)O)c(CCCc4ccccc4)n3)CC2)cc1C 257255692 KIMOCSZJNGKSCT-UHFFFAOYSA-N 474.605 4.168 0 40 JIAB O=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@@H](c2ccc(F)cc2)CN1 257325193 WRWZMLXUVGVFMQ-XMMPIXPASA-N 464.581 4.078 0 40 JIAB O=C(Nc1cccc(F)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408594344 OPBDPBDDAOGOBP-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N1c2cccc3cccc(c23)S1(=O)=O 408617846 JZKIFFHSAUTHCP-SFHVURJKSA-N 477.586 4.392 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)sc2c1CCC2 408630304 RKGSCHZXACSUML-UHFFFAOYSA-N 484.599 4.491 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408642885 FJZOKUBYHYBJFR-IDDQBOGZSA-N 483.351 4.429 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 408920665 MDVKDLQMEGLRKA-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1OC 408921872 JSNIQQPNKPNOGE-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)Nc1ccccc1F 409209431 BONVGUSPIRXRMT-LPYMAVHISA-N 463.440 4.075 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Br)c2)C1=O 409231559 JVMSAKMZOZBCIN-MDWZMJQESA-N 462.749 4.491 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 409343675 DZXFTOHECJKJTB-MRXNPFEDSA-N 479.031 4.266 0 40 JIAB O[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCN3CCCCC3)c2)CC1 585280347 MWORRPKPDLSHEV-HHHXNRCGSA-N 456.602 4.486 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(F)c3)CCO2)C1=O 643557366 VHPBNZHIANNLIC-NDEPHWFRSA-N 482.596 4.471 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 905957 SRJVWJCENWNFNU-SANMLTNESA-N 471.561 4.243 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 914818 ULDDOGSEMMXTBK-UHFFFAOYSA-N 452.532 4.138 0 40 JIAB CCCC(=O)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccc(C(=O)O)cc1 1926405 PFLVTUAEEDTLFN-UHFFFAOYSA-N 471.512 4.228 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1OC 2103558 HSIIMOPXCLEGKM-FIPFOOKPSA-N 499.542 4.209 0 40 JIAB biogenic COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 2136728 ISCHDLFYKVZBQX-LICLKQGHSA-N 481.599 4.047 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 2416785 LZGMNHGRTATRGH-FQKMCRJQSA-N 498.579 4.475 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)n1-c1ccc(F)cc1)N(C)C 2625100 BNLBCNCQDVYHPX-VIFPVBQESA-N 489.445 4.455 0 40 JIAB Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)c1 2692118 OXCXLURQXVPJFG-UHFFFAOYSA-N 457.577 4.178 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 3235253 KANUNPXDINVUAV-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc4oc5c(c4c3)CCCC5)sc2c1 3255983 GGQFWROMFRTLNX-UHFFFAOYSA-N 456.545 4.342 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)c1C 3321798 WZJIEVBPWRWJLJ-UHFFFAOYSA-N 472.133 4.155 0 40 JIAB CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCCC1 3421158 BLQHDVDZAHXSPB-UHFFFAOYSA-N 459.612 4.358 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 3431141 RXGQGWFDNAKNDV-UHFFFAOYSA-N 499.662 4.089 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)Oc2ccccc2)c2ccc3oc(=O)sc3c2)c1 3654088 GWGOCJMKZKJCTL-UHFFFAOYSA-N 487.511 4.266 0 40 JIAB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(S(=O)(=O)c3cccs3)C2)cc1 4237207 UYFGLXIUUKCZST-DOTOQJQBSA-N 458.630 4.107 0 40 JIAB biogenic,in-vitro COc1ccc(CCNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 8395889 ZEQQTXJYCZYCHF-MUUNZHRXSA-N 490.625 4.493 0 40 JIAB biogenic COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC(F)F)cc4)[C@@H]3C2=O)cc1 8437116 NIFZWSXERABNCS-BDTNDASRSA-N 466.440 4.348 0 40 JIAB O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccc(Br)cc1 8673883 CDVSMQCKKVWRJW-UHFFFAOYSA-N 492.420 4.262 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NC[C@H](C)c1ccccc1 8824970 MCURPGGLXBFJBO-LIRRHRJNSA-N 475.463 4.313 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(C)cc1 8876363 NCPMCRIFFOPTDA-YYYOEXEQSA-N 479.646 4.191 0 40 JIAB biogenic O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cc(C(F)(F)F)ccc1NC1CCCCC1 9126227 IXQSEMTUTLXUBT-UHFFFAOYSA-N 452.477 4.253 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(C(C)=O)C2 9383139 KIGRVJBBOCUNMO-UHFFFAOYSA-N 450.516 4.484 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)CC2=O)cc1 9426591 AKMUSNLSKCOMCU-SANMLTNESA-N 487.644 4.068 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(COc2ccc(Cl)cc2)cc1 9461392 NORFRCTYMKCDNH-UHFFFAOYSA-N 493.991 4.466 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Cl)c1 9545233 BKFWYWHLHIZIKH-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)Nc4ccc5c(c4)OCO5)ccc3c2=O)cc1OC 9577185 BIAQBGUOCDUYRG-UHFFFAOYSA-N 475.453 4.223 0 40 JIAB biogenic COc1cc(OC)c(C(=O)OCC(=O)NCCC(c2ccccc2)c2ccccc2)cc1OC 9612851 YUANQIRJDQGRBR-UHFFFAOYSA-N 463.530 4.208 0 40 JIAB CCCCCn1nc(C(=O)OCC(=O)Nc2cc(C)c(Cl)cc2OC)c2ccccc2c1=O 9666279 LGVGJQGYMAASKA-UHFFFAOYSA-N 471.941 4.353 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9671449 PLXIWTHHXMPYAN-GDLZYMKVSA-N 495.583 4.068 0 40 JIAB COCCCNC(=O)C1CCN(C(=O)c2csc(Nc3cccc4ccccc34)n2)CC1 9763830 UDWZJUQALZNXQA-UHFFFAOYSA-N 452.580 4.045 0 40 JIAB CC1CCC(NC(=O)CCc2nnc3n(Cc4ccc(Cl)cc4)c(=O)c4ccccc4n23)CC1 9831488 UQJHPOPTUGQFSS-UHFFFAOYSA-N 477.996 4.373 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)sc2c1CCC2 9867534 LNUFHRJFAQRZMU-UHFFFAOYSA-N 457.364 4.104 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1OC 9892236 YEVPFWMXMLKQBG-NRFANRHFSA-N 495.482 4.348 0 40 JIAB Cc1nc2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc5c(c4)OCO5)c3)cc2s1 9908757 QYVJALRMIXQVNI-UHFFFAOYSA-N 467.528 4.387 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1 10031044 SXUXRBNUFWROQC-UHFFFAOYSA-N 494.541 4.150 0 40 JIAB Cc1ccc2nc(N(Cc3ccccn3)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)sc2c1 10187126 WDVVKDNTKSTWDL-IBGZPJMESA-N 498.655 4.448 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CCN(c2nc3ccccc3o2)CC1 10228004 FXCNIPOTXJQAIQ-UHFFFAOYSA-N 479.968 4.373 0 40 JIAB CCCn1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)nc2ccccc21 10652892 JUOGQHOHGXBDBH-UHFFFAOYSA-N 492.557 4.271 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)cc2F)c1 11847557 HXTVIUXOJSKDHZ-UHFFFAOYSA-N 466.893 4.358 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(Cl)cccc2s1 12140873 LILXBMJWVJJPPM-UHFFFAOYSA-N 480.055 4.489 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N(Cc3ccccc3)[C@H](C)C3CC3)nnc2N2CCOCC2)cc1 12527561 YTNWYHACGOSXRN-OAQYLSRUSA-N 491.661 4.332 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1F 12541814 CYMLHOVMFMXPAF-QFIPXVFZSA-N 471.554 4.095 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3sccc23)cc1 12605485 YANJQDFXNYKFCR-UHFFFAOYSA-N 486.600 4.232 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)cc2)C1=O)N1CCCCC1 12631925 HUUYOILQHZSGPY-STZFKDTASA-N 454.523 4.454 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc12 12711958 GNAFNXBJOILDMW-VOIUYBSRSA-N 460.557 4.140 0 40 JIAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccccc1 12713198 KPLRTBBTNMXYMG-MUUNZHRXSA-N 499.615 4.372 0 40 JIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12896700 RQHZDUFYSDEPAD-UHFFFAOYSA-N 469.460 4.006 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 13387836 MTOFFUHPEHLIHS-IHRRRGAJSA-N 473.293 4.215 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499115 PSUROIPRRZMBNZ-SANMLTNESA-N 488.636 4.220 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)cc1OC 13503806 LFRIBEWLXGOYOD-AREMUKBSSA-N 492.624 4.116 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506585 UJTMOPMMICCNQU-XMMPIXPASA-N 481.499 4.121 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506785 MASOUILUOTWPOF-AREMUKBSSA-N 473.573 4.405 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507685 RHTHCSJFJCBFHC-HSZRJFAPSA-N 483.565 4.433 0 40 JIAB CCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)c1 13513995 SCFHDBUDVCJQOR-UHFFFAOYSA-N 471.892 4.461 0 40 JIAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 13575067 FNBHUCGEQSKILJ-UHFFFAOYSA-N 492.553 4.143 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCCSCc1ccccc1F 13649010 UXIGTCWSVUELMT-UHFFFAOYSA-N 472.607 4.455 0 40 JIAB CC[C@H](C(=O)Nc1cc(OC)c(Cl)cc1OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716750 NIEZTWWLQGJLBI-GOSISDBHSA-N 454.976 4.157 0 40 JIAB CC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1cccc(C)c1C 13956154 NZFAFIFBBZJWBP-FQEVSTJZSA-N 451.596 4.180 0 40 JIAB COc1ccc(S(=O)(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1NC(C)=O 14170486 VECBIPOUMGJHQB-RMKNXTFCSA-N 494.569 4.334 0 40 JIAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3ccsc3)cc2)CC1 14242170 PWIFBTCJOUBAJC-UHFFFAOYSA-N 487.672 4.229 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)ccc1Cl 15033523 GUPUDQALXKWXSL-HSZRJFAPSA-N 490.050 4.238 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 16678248 QATVGVNNVNJIID-UHFFFAOYSA-N 467.513 4.458 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 19931888 LUVDLFOITAFSEO-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 20019976 LUQFDZINBFZKCR-LJQANCHMSA-N 468.575 4.369 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 20019981 UEIIVAGNZRVTQL-LJQANCHMSA-N 498.601 4.378 0 40 JIAB CCCc1nnc2sc(-c3ccc(CNC(=O)c4ccccc4Br)cc3)nn12 20096449 MRNQQYCRGVCPSS-UHFFFAOYSA-N 456.369 4.498 0 40 JIAB O=C(/C=C/c1ccccc1)N[C@@H](N1CCN(Cc2ccccc2)CC1)C(Cl)(Cl)Cl 20132071 WIENXMLAIPAFIU-VIOKTNGOSA-N 452.813 4.330 0 40 JIAB COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20235128 RECFNTXRGFTVLJ-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20460876 WPJTVQMUHNAQNO-SFHVURJKSA-N 493.467 4.128 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20485592 IKRVUSCPCRZLMF-MRXNPFEDSA-N 469.003 4.089 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3nc(C)ccc3c2=O)cc1 20579671 LBEYGFJDAZZTBT-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB COc1cccc(CNC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)c1 21644381 XDXFVEDGMPUIRO-IERDGZPVSA-N 464.591 4.138 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 22428766 ZFCVCMXQQYZFBR-UHFFFAOYSA-N 493.585 4.046 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Br 22566321 MTNHOJOQRCYACQ-UHFFFAOYSA-N 459.163 4.050 0 40 JIAB COCCN(Cc1ccccc1)C(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2)c1 23597482 LOVUAGBBWLLHPN-UHFFFAOYSA-N 456.539 4.224 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)OCc1cc(=O)n2c3c(sc2n1)CCCC3 24977306 HBMHGYULGQZWBI-UHFFFAOYSA-N 450.560 4.220 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C)n(Cc3ccco3)c2C)cc1OCC 25449917 VJUKOMOCLKIBLJ-UHFFFAOYSA-N 453.539 4.254 0 40 JIAB Cc1nc(SCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c2ccccc2n1 25637666 ZUEQZDDKOPTBLP-UHFFFAOYSA-N 481.931 4.446 0 40 JIAB CN1c2ccc(C(=O)Nc3ccccc3C(=O)NCc3ccco3)cc2-c2ccccc2S1(=O)=O 33088624 CPRVKVIVGOFLGV-UHFFFAOYSA-N 487.537 4.267 0 40 JIAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccccc4C)no3)c(=O)c3ccc(C)nc32)cc1 33284084 UDBPJHQSXNPQAH-UHFFFAOYSA-N 481.512 4.378 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)cc1F 33284408 GDHCXPLKBUTOIA-UHFFFAOYSA-N 453.474 4.299 0 40 JIAB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 33374679 NJLXYYXJFIOBAN-WOJGMQOQSA-N 495.395 4.071 0 40 JIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 33478966 REEKEJPVEPFMJS-HZHRSRAPSA-N 480.480 4.270 0 40 JIAB Cc1cccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 33937321 LSHSIEAWUKBUFE-ISKFKSNPSA-N 464.614 4.316 0 40 JIAB Cn1cc([C@@H](C(=O)O)N2CCC(c3noc4cc(F)ccc34)CC2)c2cc(C(=O)O)ccc21 36365010 IYOHWIYXBFGWLC-QFIPXVFZSA-N 451.454 4.162 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 38754943 VPUIDSJEZATVFI-UHFFFAOYSA-N 455.407 4.194 0 40 JIAB COc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c1 40399498 SZQWZWOJZNGBSI-HNNXBMFYSA-N 488.331 4.202 0 40 JIAB Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1C 41086132 ATEBCRPURQEWLL-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)no2)cc1OC 46087022 GTVMBWHISPODCL-UHFFFAOYSA-N 482.543 4.438 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)cc1 51317363 IHOQUMDSORDHAN-AWEZNQCLSA-N 463.939 4.415 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316351 HNNUVMGOTCQETA-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57641677 WQFNPHBXWVTAOO-REWPJTCUSA-N 466.630 4.409 0 40 JIAB CCn1c(CN[C@@H](C)c2ccc(Cl)c(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 62681091 ODCOWOVLZRLFHB-HNNXBMFYSA-N 497.448 4.235 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c(C)c1 67219386 REPCUBUNKSOHJK-UHFFFAOYSA-N 488.935 4.430 0 40 JIAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCCc4ccccc43)cc1)n2C 100843415 FRRXEDXZNYBXHE-OCEACIFDSA-N 477.611 4.431 0 40 JIAB Cc1ccc(Sc2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223135893 SHQJVEWUNOTNHA-BJKOFHAPSA-N 480.659 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)cc1 223844687 BINRTVSULPRBLY-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 224029492 IJSQUWANDUDCPN-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(=O)(=O)c1ccccc1 224569525 BBPOLJZMVPDGNE-UHFFFAOYSA-N 492.648 4.271 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225233158 IZXAVPROKDMNHV-HOTGVXAUSA-N 465.363 4.299 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225384967 RKNWMFASPONKDW-JOCHJYFZSA-N 482.602 4.475 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCOC3CCCC3)ccc2n1Cc1ccccc1Cl 225805596 LTRUIQZMRFKEKW-UHFFFAOYSA-N 481.039 4.392 0 40 JIAB COc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225941378 LMLRBXGRFVHULM-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB CC1=CN2[C@H](NC1=O)O[C@@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 245189507 MGEBAZCXJNKAQZ-LHWXFDGDSA-N 468.553 4.128 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 248076294 BFEJISZMPJSCAR-OLKYXYMISA-N 469.928 4.410 0 40 JIAB O=c1c(=Cc2ccc(Cl)c(Cl)c2)sc2nc(-c3ccccc3Br)nn12 254403836 QBZWCSGJBAUNRY-UHFFFAOYSA-N 453.148 4.435 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)cc1OC 260793196 LNMFMYGWXLBJOK-SFHVURJKSA-N 468.575 4.062 0 40 JIAB Cc1cccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)c1 260897692 KBRDSXKRMGVZKN-WIOPSUGQSA-N 466.578 4.441 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OCC)CC2)cc1 408555924 BHMPLZRDAQXYHU-UHFFFAOYSA-N 466.987 4.177 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408589931 IHRAEQHSKJCADH-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)c1 408595842 VFFSEFZPFRBIPI-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3)C(=O)[C@H]2C1 408652012 CZTDFFHEFBDKBD-YGOYIFOWSA-N 472.541 4.108 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)OC)S2)cc1 408778884 ZCAURSKHGDIDSX-PETIARSGSA-N 477.380 4.163 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1 409029280 YGHRJDOLALMQKX-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB CCOCCCNC(=O)CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409316638 ZXNRMUHCFLWXTB-UHFFFAOYSA-N 493.840 4.381 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409356694 HCXKOVXOCXDHDH-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)NCc2ccccc2)c1 409379247 WFRUXGZRLDCLFT-HSZRJFAPSA-N 463.559 4.150 0 40 JIAB CCC[C@H](C)NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1 409411898 NCJDLMHVEZUVFL-KRWDZBQOSA-N 450.626 4.307 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)C2CCCCC2)CCO1 585283313 DFGLTFXHHZKMAN-MUUNZHRXSA-N 482.596 4.431 0 40 JIAB O=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1CC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 606677744 QKLGCYZXJFUTHF-BVAGGSTKSA-N 477.524 4.041 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc4ncccc34)CCO2)C1=O 643556794 NWFZVOZPPFRBHD-GDLZYMKVSA-N 487.600 4.100 0 40 JIAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)N(C)Cc3ccccc3)c2C1 643575792 OHXFNLNTUIAOEE-UHFFFAOYSA-N 465.638 4.486 0 40 JIAB O=C(c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2)N1CCCC1 643579808 FJVYUXBVHNZNQD-UHFFFAOYSA-N 471.601 4.320 0 40 JIAB CC(C)(C)OC(=O)NC[C@H]1C[C@@H](C(=O)O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1535632376 SAIKAHAZYIMZNS-QZTJIDSGSA-N 480.561 4.483 0 40 JIAB CC(=O)c1sc2nc(SCC(=O)Nc3ccc(Br)cc3)nc(O)c2c1C 1614692539 WGVMXEPIRQGJKW-UHFFFAOYSA-N 452.355 4.401 0 40 JIAB O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1c(O)n2c3c(cccc3c1=O)CCC2 2310078 KGVMSXURNLDSOV-UHFFFAOYSA-N 456.376 4.031 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O 2623269 CIIXPXWZJDZTEQ-UHFFFAOYSA-N 469.588 4.383 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)ccc1O 2640946 HLPSTBSPRDTPHS-BQYDLMEBSA-N 477.513 4.098 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)sc2c1CCCC2 3272221 UEZCXQIBNICHAU-UHFFFAOYSA-N 453.463 4.201 0 40 JIAB COc1ccc([C@@H]2C[C@@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CCN3C2)cc1 5220681 VEJCWCSDKURLNQ-UIFIKXQLSA-N 455.551 4.146 0 40 JIAB biogenic CC[C@H]1CN(S(=O)(=O)c2c(C)noc2C)CC[C@H]1CC(=O)NCc1cccc2ccccc12 5415292 OZDPCIKLASUYLM-FPOVZHCZSA-N 469.607 4.188 0 40 JIAB biogenic,in-vitro CCOc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 6600915 VUUOZJJQNBTNGW-UHFFFAOYSA-N 484.643 4.498 0 40 JIAB COc1ccc(CC(=O)OCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 8691206 NNBNNZJVSASLML-VWLOTQADSA-N 458.514 4.167 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O 8704532 OXNXCOIMAPTMJM-QFIPXVFZSA-N 453.292 4.298 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(OC)c3)n2)cc1 8851052 NMIMPOZZVDXYAL-UHFFFAOYSA-N 457.577 4.462 0 40 JIAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc3c(c2)OCO3)nn1 8875956 OAKSXFKWXSPNQL-UHFFFAOYSA-N 463.544 4.430 0 40 JIAB CCOc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(N)n1 9152109 GLVSDBJJNHSFDR-UHFFFAOYSA-N 486.619 4.145 0 40 JIAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1Cl 9172620 KNZNRBAVSKRJFO-JLHYYAGUSA-N 464.971 4.008 0 40 JIAB CCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239329 SYMOLKBERKWYJM-MSOLQXFVSA-N 463.485 4.266 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9252792 MARAWKROQZQZEL-IGKIAQTJSA-N 473.960 4.329 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)sc1C 9303495 BTWXLNQPQCNMIP-LLVKDONJSA-N 499.449 4.496 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCCC2 9368812 SMEWAYTVOMBKCG-UHFFFAOYSA-N 463.584 4.084 0 40 JIAB CCN(CC)c1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)cc1 9379207 WMDLUFOJMOTZLT-JOCHJYFZSA-N 459.974 4.123 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1 9490935 UFIHQRYQFXKHCS-SVEHJYQDSA-N 496.567 4.149 0 40 JIAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(Cl)c(O)c(OC)c1 9498071 NNWVFEXVTSEVNY-UHFFFAOYSA-N 478.328 4.421 0 40 JIAB COc1ccc(NC(=O)CCOc2ccccc2C)cc1NS(=O)(=O)c1ccc(F)cc1 9508772 RPYKFHTZDMCMGM-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB Cc1cc(C)n2nc(C(=O)OCc3cc(Br)cc4c3O[C@H](c3ccccc3)OC4)nc2n1 9586769 PBIHWZPJKQGFCD-JOCHJYFZSA-N 495.333 4.468 0 40 JIAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(N3CCN(S(C)(=O)=O)CC3)c2c1C 9591531 XLUJKYLIOLMPER-UHFFFAOYSA-N 483.084 4.335 0 40 JIAB Nc1nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)nc(Nc2ccc(F)cc2)n1 9664474 MBHUAGHDRBFBDM-SFHVURJKSA-N 496.547 4.205 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CSc1nnc(-c2ccc(F)cc2)o1 9671448 PKRYQWVOQGRJLD-UHFFFAOYSA-N 451.527 4.429 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2OC)ccc1C 9910433 RIWHCKLGLUUNTQ-UHFFFAOYSA-N 476.558 4.017 0 40 JIAB CCc1ccc(-c2csc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)n2)cc1 10021772 ARUPKXLUGVHUDD-UHFFFAOYSA-N 471.604 4.418 0 40 JIAB COCCCn1c(=S)[nH]c2cc(C(=O)N[C@H]3CCSc4ccc(F)cc43)ccc2c1=O 10965637 RXDOGHFSSHNFFX-KRWDZBQOSA-N 459.568 4.202 0 40 JIAB CC1(C)CC(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)CC(C)(C)N1 11422688 KFVNLGBMLWVXET-UHFFFAOYSA-N 450.004 4.180 0 40 JIAB O=C(O)c1cc(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)ccc1Br 12526404 SGBPJHWWSXNFPE-UHFFFAOYSA-N 482.381 4.158 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1 12703313 SPZTZFPMGBTSNV-AREMUKBSSA-N 498.587 4.070 0 40 JIAB Cc1cccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c1C 12709110 GTPHEQUOIVYFMW-UHFFFAOYSA-N 499.681 4.214 0 40 JIAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12712397 UVUIVMBDQHZEOE-SANMLTNESA-N 473.577 4.265 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)c1 12784978 XPKCRQRQKSVRLK-ZEQRLZLVSA-N 488.028 4.065 0 40 JIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@H](C)c1ccc(Br)cc1 12981971 IYZSYAWBKMNATM-AUUYWEPGSA-N 450.352 4.434 0 40 JIAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cs2)cc1 12992227 STWBNPVLFALPDJ-UHFFFAOYSA-N 479.986 4.058 0 40 JIAB Cc1c([C@H](C)NC(=O)c2cccc(S(C)(=O)=O)c2)cnn1-c1cccc(C(F)(F)F)c1 13012178 NGWSVODAURQUQF-ZDUSSCGKSA-N 451.470 4.094 0 40 JIAB COCCNc1nnc(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)s1 13115702 RMOMIIUTQOKLCH-MRXNPFEDSA-N 477.999 4.313 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13506757 CJMUEDSYPIGGAO-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc(Br)c1 13648662 JVVAFQXYEQIXAM-QHAWAJNXSA-N 465.303 4.206 0 40 JIAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(SC)cc4OC)s3)CC2=O)cc1 13944402 QVHFKBKPKQRTMM-ZDUSSCGKSA-N 470.576 4.050 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cccc2ccccc12 14255114 RPNMKXOKMCCFAY-HSZRJFAPSA-N 452.510 4.075 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 14271718 GKMXLJDGUCNEEZ-UHFFFAOYSA-N 452.624 4.170 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14276651 WZQXVIWIYNXAIM-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1C 16737160 JNKBMOPZPHZCGW-HMAPJEAMSA-N 481.537 4.128 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(S[C@@H](C)c3nnc(-c4cccs4)o3)nc2c1 17742840 JPVAZQFNYYQVGB-ZFWWWQNUSA-N 498.586 4.327 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004618 WIJCKSRWXQKKPF-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20016312 AXIXFZKIPVWLGC-NSHDSACASA-N 484.418 4.428 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)sc2c1CCN(C)C2 20242030 ZBZSEHSAWVZQHG-UHFFFAOYSA-N 475.614 4.333 0 40 JIAB COc1ccc(-n2c(O)c([C@@H]3NCCc4ccccc43)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1 20331774 CBGXKFMGXUVBLX-XMMPIXPASA-N 487.581 4.316 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1Cl 20451594 ZTUVDEDQNYZTBI-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 22232500 RDAQUSOFLWHGDB-GOSISDBHSA-N 456.539 4.048 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854922 HWSCLPOYUVOWRS-OAQYLSRUSA-N 467.570 4.118 0 40 JIAB COc1ccccc1CN1CCN([C@@H](c2ccc(C)cc2)c2nnnn2Cc2ccc(F)cc2)CC1 22929262 QHZFEZXAVPXOHE-MHZLTWQESA-N 486.595 4.085 0 40 JIAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CC1 23936207 YXMWPIBAUDHLLX-UHFFFAOYSA-N 493.554 4.344 0 40 JIAB O=C(N[C@H](CC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1)c1ccccc1Cl 26526169 QLMYALLOZQTNGE-JOCHJYFZSA-N 463.965 4.256 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1 28289919 PAEMSBSILZQIOG-IBGZPJMESA-N 471.351 4.131 0 40 JIAB O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 28628359 YPBHGDOHMBHJTF-BMRMXDDPSA-N 450.815 4.489 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1cccc(C(=O)NC3CC3)c1)CC2 28962478 KRKMELDKFOVFHT-SANMLTNESA-N 491.613 4.244 0 40 JIAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)CCO3)CC1 29928894 GSKUQMSVCAHQQU-UHFFFAOYSA-N 450.542 4.190 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 30529175 LRIDNTDGQXWNTR-FQEVSTJZSA-N 452.536 4.349 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1 32674377 JCULAUZFFMJYEH-QHCPKHFHSA-N 457.914 4.190 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C)cc3)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 33300654 RVOJJARPDPUZFT-UHFFFAOYSA-N 486.547 4.006 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)cc1 33382006 UVUBCIUFKFIANG-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC 33803438 KHVWRSRPLADFJK-ZDLGFXPLSA-N 491.363 4.450 0 40 JIAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 34882891 ZXVCVRPSEAIJEN-UHFFFAOYSA-N 450.923 4.409 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)cc1 35213753 GUVCUNCVMJRJQM-MTJSOVHGSA-N 455.470 4.382 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)c2=O)cc1 38487324 SKQNUSLJVMXONH-UHFFFAOYSA-N 482.540 4.405 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)c(Cl)c1 40399325 FFISALPUKBZITD-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399410 LFSCHIJRTITQOL-AWEZNQCLSA-N 458.305 4.193 0 40 JIAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Br)cc1 40484584 IKBSSXCMUGHWPM-IBGZPJMESA-N 454.328 4.367 0 40 JIAB COc1cc(OC)c([C@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3ncnn32)cc1OC 40485018 MJJISHNNPHKMFU-FQEVSTJZSA-N 489.454 4.250 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1OC 58864995 GOOWKNDFCGIIRR-BIWBSIMWSA-N 496.588 4.042 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(I)c1 59132948 MHQSLGDLWBSJTD-UHFFFAOYSA-N 484.359 4.108 0 40 JIAB COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21 68713326 DRYQMLRZINUAPF-RUZDIDTESA-N 496.357 4.344 0 40 JIAB COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)Nc2ccc(OCc3ccccc3)cc2)n1 72406492 XBJUJKIZVIIHRF-UHFFFAOYSA-N 459.477 4.276 0 40 JIAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cccc(Br)c2)CCO1 96117364 VSTPKGBYSHFQLM-BBRMVZONSA-N 452.374 4.256 0 40 JIAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)c1 111468018 AMPXGADFSGTARS-GTWFGUSFSA-N 495.604 4.191 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4ccccc4c3)CC2)cc1 222802382 HLXQXTKPLKQBQF-UHFFFAOYSA-N 454.617 4.279 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 222938239 MNZVHLVHFZZUAB-HOTGVXAUSA-N 465.015 4.259 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1I 223450185 WVDQVWPREPENKI-RBUKOAKNSA-N 489.386 4.199 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223490996 JKACWEGBNQHACR-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 223665635 SMHWHLGJJPTROC-FCHUYYIVSA-N 454.983 4.370 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 223677871 YLWGWPPVBLLIFB-DQEYMECFSA-N 466.603 4.454 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1 223766492 VPSIWUMPEXUCMK-MHZLTWQESA-N 474.601 4.413 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224012812 PVCCODQKPWOLLQ-INIZCTEOSA-N 473.982 4.128 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccccc3C)c2)cc(C(=O)OC)c1 224104832 WESAUTJSKKYPGA-UHFFFAOYSA-N 463.486 4.408 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224473122 OLLJOEFTDYQACF-QGZVFWFLSA-N 477.399 4.026 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1 224910545 PCXCYMDAAHEJPT-UHFFFAOYSA-N 476.639 4.168 0 40 JIAB CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)s1 224965232 FKKUZXYPKYOJCZ-UHFFFAOYSA-N 454.986 4.275 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C 225266364 ZRXWLYWKSPNQFW-BJKOFHAPSA-N 463.607 4.107 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)s1 225344612 QEFNEQCGPAJMNT-UHFFFAOYSA-N 499.039 4.146 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCCSCc1ccccc1)S(C)(=O)=O 225517837 PPIXIMKKVFBETN-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)s1 225659514 ZNDKPSSMWYGQBM-UHFFFAOYSA-N 476.649 4.485 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSc1ccc(C)cc1 225690528 JHIGMFXQYLQYEQ-UHFFFAOYSA-N 476.664 4.019 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H]2c2nccnc2-c2nc(C)c[nH]2)cn1 257295073 QWWUKSGLRDVUQU-NRFANRHFSA-N 454.534 4.147 0 40 JIAB Cc1cc(C(=O)N(C)C)nc([C@]2(C)CCCN(Cc3ccccc3OCc3ccccn3)C2)n1 257314590 UXQSCHULRZQBFU-HHHXNRCGSA-N 459.594 4.015 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1 260767178 LTZWWVGQHISILN-WMZHIEFXSA-N 486.634 4.295 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)C2CCCCC2)cc1OC 260825455 GLJMSWJVWUYHEC-GOSISDBHSA-N 472.607 4.005 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)cc1C(C)C 260949592 XXFSASMFUHLTBS-IRXDYDNUSA-N 450.576 4.298 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC2CCCCC2)cc1 408573581 BWENRMAVTZNZKG-UHFFFAOYSA-N 497.393 4.484 0 40 JIAB COc1ccc(N(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408596192 TUZOAVDGKVGUCD-UHFFFAOYSA-N 481.014 4.119 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 408619613 HTNDVDFYRBGMPP-IBGZPJMESA-N 468.575 4.278 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408657310 JJBSGZJNVLRFKF-SPDQCEQOSA-N 487.339 4.324 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccccc2C(C)C)c1=S 409168527 MAQXAYARGLAVMV-UHFFFAOYSA-N 451.596 4.435 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409206108 VFNGGPYBQHKVSL-GFCCVEGCSA-N 464.893 4.453 0 40 JIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409208571 CVJJZKLJBDQQMJ-OZHVRZOASA-N 495.601 4.376 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409240921 MDWSUSSNJLXOBU-XWAFYUISSA-N 487.940 4.066 0 40 JIAB CC(C)c1nc(NC(=O)CCCCCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n[nH]1 524734982 WYDQWJXIHGSXLA-QHCPKHFHSA-N 472.549 4.242 0 40 JIAB Cc1ccc(CC(=O)NC[C@@H]2CC[C@@H]3CN(C(=O)c4ccccc4)c4ccccc4CN23)cc1 585110194 VNZBCIQMHIIRAD-IZZNHLLZSA-N 453.586 4.347 0 40 JIAB CN1CCN(Cc2cn(C)c3ccc(F)cc23)CCOc2ccccc2Oc2ncccc2C1=O 643570037 ZHSLFSMTZJHDFN-UHFFFAOYSA-N 474.536 4.471 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3ccccc3)Cc3ccccc31)N2Cc1cccnc1 2037942932 PQIRGAJEKNDDFS-IZLXSDGUSA-N 482.628 4.443 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)c(=O)[nH]c2c1C 875227 QQHBXDHAEZXCTE-UHFFFAOYSA-N 451.592 4.406 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 905962 RZHPEQNRSSTEBY-AREMUKBSSA-N 489.551 4.382 0 40 JIAB CCn1ncc(CNC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)c1C 920151 RZFAHTNTEXAXJZ-UHFFFAOYSA-N 493.511 4.215 0 40 JIAB O=C(NC1CCCCC1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785707 UIFIGZUHDAWLJO-UHFFFAOYSA-N 451.954 4.223 0 40 JIAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 2123758 JLOHEGFSJCLYPD-NZQKXSOJSA-N 466.379 4.415 0 40 JIAB biogenic COc1cc(/C=C(/NC(C)=O)C(=O)O)cc(Cl)c1OCc1ccc(Br)cc1 2222659 UCHHBXSGTVIYKH-LZYBPNLTSA-N 454.704 4.252 0 40 JIAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 2680751 RNBPIVWVLPXNAO-XOYGFPHKSA-N 478.639 4.217 0 40 JIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCCO4)cc1 2687813 DBHCYQALGLSATL-UHFFFAOYSA-N 472.472 4.090 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(F)c(Cl)c1 3235461 HVMCABDXCVMUAE-UHFFFAOYSA-N 489.352 4.103 0 40 JIAB CCn1cc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c(=O)c2ccc(C)nc21 3352171 AWFHKPOITQYXOW-UHFFFAOYSA-N 450.520 4.118 0 40 JIAB Cc1ccc(CNC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3ccc(C)nc32)cc1 8598826 ZIAOMUDHDIYRQN-UHFFFAOYSA-N 459.933 4.214 0 40 JIAB CCOC(=O)c1csc(N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)C(F)F)n1 8750685 AVUAUPNESUURER-INIZCTEOSA-N 496.280 4.286 0 40 JIAB O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C(/NCc1ccccc1)Nc1ccccc1 8757686 FNILWKNQPOKUTO-MRCUWXFGSA-N 491.345 4.145 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2c[nH]c3ccccc23)cc1 8952100 ZICYRVWQSIOXCT-AREMUKBSSA-N 471.513 4.013 0 40 JIAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C 9205472 VZXWLBJWOQBOSB-BRWVUGGUSA-N 453.587 4.487 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1 9335860 JCXVGXJKAOUUHC-UYAOXDASSA-N 454.592 4.099 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 9377466 YCHHGORRQYJKCX-FQEVSTJZSA-N 477.611 4.071 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)cc1 9413420 UBSQMEKXDUTLOQ-PGRDOPGGSA-N 452.551 4.118 0 40 JIAB CC(C)(C)c1cc(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)n(-c2ccccc2)n1 9512342 PLGOWMSSUPEXPR-UHFFFAOYSA-N 475.593 4.165 0 40 JIAB Clc1ccccc1-c1noc(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)n1 9579495 AWLGCMIHJAHOFX-UHFFFAOYSA-N 468.970 4.159 0 40 JIAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)OCCN1C(=O)c2ccccc2C1=O 9633924 HNEONVRPOOAWLX-UHFFFAOYSA-N 475.551 4.290 0 40 JIAB CCOc1cc(C(=O)Nc2cccc(-c3csc(C)n3)c2)ccc1OCC(=O)N1CCOCC1 9723893 PEMZMBCKQISGGM-UHFFFAOYSA-N 481.574 4.007 0 40 JIAB C[C@H]1CCc2sc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2C1 9789005 SDEWUUWZUWNFGH-INIZCTEOSA-N 469.010 4.035 0 40 JIAB COc1ccc(N2C(=O)C(=O)N(CC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1 9876696 PASPJZMENPHGJS-UHFFFAOYSA-N 453.454 4.022 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@H]3CCCC[C@@H]3C)n2CC(C)C)cc1 9882511 INYRRUIDCXUVPY-LPHOPBHVSA-N 459.616 4.106 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1oc2ccc(Br)cc2c1C 12540738 RKXAPWVZCKHPPX-UHFFFAOYSA-N 451.342 4.315 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1)N(C)C 12631109 TZWVDNBWHBQPMN-HSZRJFAPSA-N 481.618 4.146 0 40 JIAB O=C(Cc1cccc2ccccc12)NCC(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 12788504 XZCUUWKLCUWBCB-UHFFFAOYSA-N 486.597 4.097 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)c(OC)cc2OC)c1 12790112 UHRWGICPMSQTOA-UHFFFAOYSA-N 461.367 4.293 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1C 12797366 DRINXWPOPRZUTE-UHFFFAOYSA-N 493.629 4.198 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@@H]2CCCN2C(=O)c2cccs2)CC1 12820140 DLUZQUSHPMVDIQ-YADHBBJMSA-N 486.609 4.467 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H](C)c3cccc(Cl)c3)ccc2Cl)C[C@@H](C)O1 12820823 AJZFAWXEVPXOEK-ZNMIVQPWSA-N 471.406 4.282 0 40 JIAB O=C(C1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)CC1)N1CCCCC1 12875731 KAQJZZBMHWCHKL-HSZRJFAPSA-N 483.012 4.335 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccccc2OCc2c(C)noc2C)cc1OCC 12982415 HTUNJVPMUCTYGP-UHFFFAOYSA-N 481.549 4.379 0 40 JIAB CCCCN(C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 13015049 DCBSPSQAWYXOAS-UHFFFAOYSA-N 452.001 4.404 0 40 JIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13037778 CXKWFHQRZDPAIL-UHFFFAOYSA-N 492.757 4.266 0 40 JIAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c2C)no1 13128451 KPUJMDNEJGGQFZ-CMDGGOBGSA-N 461.591 4.358 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 13134149 CVJURHXJSPDAHM-RBBKRZOGSA-N 465.575 4.010 0 40 JIAB O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2ccccc2Oc2ccccc2)CC1 13138591 BRNXURFPZFPXJW-UHFFFAOYSA-N 480.586 4.147 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 13510654 RMYWYMZSTJNUKN-ODLFYWEKSA-N 482.334 4.060 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)s2)c1 13564546 VVFWLTCAJSAGKT-UHFFFAOYSA-N 482.946 4.331 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1 13578997 CXSREQYKAAUNKM-OALUTQOASA-N 490.434 4.106 0 40 JIAB Cc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Br)cc1 13635817 UALQEWFOXDQFRO-UHFFFAOYSA-N 491.393 4.133 0 40 JIAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 13688463 XYAVYWCRKCOVAQ-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 14279154 IWQXJDYYTMKKLD-UHFFFAOYSA-N 477.948 4.326 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 14397613 ANGNBBKOYRRNKC-UHFFFAOYSA-N 452.960 4.030 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 15608714 AMCUDCIARUXIDO-CEXWTWQISA-N 471.623 4.134 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)cc1 15964210 SRUBUAWPNVMIBO-UHFFFAOYSA-N 477.630 4.399 0 40 JIAB O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCC(F)(F)F 16695195 ZUPDWWMRTRNCLY-UHFFFAOYSA-N 474.810 4.233 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3cccc(OC)c3)n(-n3cccc3)c2=S)cc1 16778081 RBALWUUJFAJKAB-UHFFFAOYSA-N 477.546 4.018 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3Cl)c(=O)c21)Nc1ccc2c(c1)OCO2 16845261 DRYPAWTYETYPAA-UHFFFAOYSA-N 486.915 4.420 0 40 JIAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18084304 CKVGSLAKNHETNL-SGNDLWITSA-N 494.931 4.417 0 40 JIAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18110749 ZXMYASWXFQERPO-JOCHJYFZSA-N 474.586 4.300 0 40 JIAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2cc(Cl)sc2Cl)c(=O)[nH]c1=O 19623035 SVTGYUCZTRTHOO-UHFFFAOYSA-N 467.378 4.134 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 19868821 SONHMNVNQKDLPX-QUCCMNQESA-N 497.642 4.279 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868869 YWASGEVRQMYKAC-NSHDSACASA-N 463.806 4.203 0 40 JIAB CCN(CC(=O)N[C@H](C)c1ccc(SC)cc1)S(=O)(=O)c1ccc(Br)cc1 20014655 UUGWAKLKBIOFCF-CQSZACIVSA-N 471.442 4.059 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20040429 HQGFMTLRBUBBKJ-GOSISDBHSA-N 486.565 4.224 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(C)cc2C)cc1 20060996 YJDCGAUGHNJEDJ-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 20061018 GPPJEBANESWQRL-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)ccc1Cl 20459777 YTZJOHBKUJPNHX-UHFFFAOYSA-N 494.997 4.342 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1C 20574222 RKVMVBKBGBYOTL-SANMLTNESA-N 493.535 4.500 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 20608881 NOTZPVLPCAZBJV-UHFFFAOYSA-N 474.001 4.455 0 40 JIAB O=C(OCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2)c1ccc(-n2cccn2)cc1 21471993 PLISUTIGGLTJQK-UHFFFAOYSA-N 475.526 4.095 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC)cc1OC 21782788 GJWUASVEQSZZNR-XMMPIXPASA-N 451.523 4.080 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22275259 HYZSYYJWEDBZGA-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1N1C(=O)c2ccccc2C1=O 22747573 SGYFHLHVAWWZRO-UHFFFAOYSA-N 489.553 4.410 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2cc(Cl)ccc2c1=O 23054933 NMQZPJWIDGNHHI-UHFFFAOYSA-N 491.960 4.248 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)OCc4nc5ccccc5s4)CC3)cccc2c1 23441897 XZBRNAHQZBTNPB-UHFFFAOYSA-N 481.599 4.297 0 40 JIAB COc1ccc(CN2CCN(C(=O)/C=C/c3ccc(OCc4c(C)noc4C)c(OC)c3)CC2)cc1 24308270 VQXHJSMBKHKNTJ-XYOKQWHBSA-N 491.588 4.245 0 40 JIAB COc1ccc(Sc2cc3c(cc2NC(=O)Cc2cccc(OC)c2)n(C)c(=O)n3C)cc1 28049338 AADIMICZKWICKQ-UHFFFAOYSA-N 463.559 4.227 0 40 JIAB Cc1ccc2ncc(C(=O)N[C@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)c(=O)n2c1 29955809 BHEVVNKPFBFGPK-OAQYLSRUSA-N 477.446 4.417 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 30857598 FKTJHTOAUHJOJP-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB Cc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3nc4ccc(C)cc4s3)C2=O)cc1 32597917 TZYBUKSAQYOMII-YVLHZVERSA-N 466.544 4.070 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1F 32719737 UBGDITKTEANKGC-UHFFFAOYSA-N 468.550 4.248 0 40 JIAB COc1cc(OC)cc(C2=N/C(=C\c3csc(N(C(C)=O)c4ccccc4F)n3)C(=O)O2)c1 32869067 KXPAREIAVHDCGP-GRSHGNNSSA-N 467.478 4.329 0 40 JIAB Cc1cccc(OCCOC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 32944924 AETMXFSBBOUZTA-UHFFFAOYSA-N 471.497 4.037 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(C)ccc3C)nc(O)c2C1 33331781 VLCRDPJAEFVDLH-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB O=C(CSc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(C(F)F)cc1 33782269 HJMFUOYWFOPFKK-UHFFFAOYSA-N 472.521 4.120 0 40 JIAB O=Cc1cc(Br)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Br)c1 35668624 VDXXWVORFSPQCS-UHFFFAOYSA-N 454.523 4.445 0 40 JIAB Cc1oc2cc(OCC(=O)c3ccc4c(c3)NC(=O)CO4)ccc2c(=O)c1Oc1ccccc1 39982736 PYLYJKXLZFGJQU-UHFFFAOYSA-N 457.438 4.486 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(Br)c2)cc1Cl 39986502 LBDYYBNZAUZFLC-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB Cc1cc(C)n(CCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)n1 40050186 FWZFSNJWDYRZGN-UHFFFAOYSA-N 452.580 4.038 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 62726453 ILBFRELWVGYXNI-UHFFFAOYSA-N 484.021 4.318 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c(OC)c1 67217610 GNRFVMNBFZCZNG-UHFFFAOYSA-N 489.525 4.473 0 40 JIAB COC(=O)c1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)c1 67292343 AXMIVMMVFWTBNE-PPFHAMGKSA-N 485.334 4.123 0 40 JIAB Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1CC(=O)NCc1ccccc1Cl 71327091 PXDCTIRZZHPARM-UHFFFAOYSA-N 452.729 4.115 0 40 JIAB COc1ccc(C2(CNC(=O)Cn3ccc4c(Br)cccc43)CCOCC2)cc1 79189254 RIAYJADWPIYNAD-UHFFFAOYSA-N 457.368 4.277 0 40 JIAB biogenic COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)cc5)coc4c32)cc1 85879790 DRGAGIFQHMGHEJ-SFHVURJKSA-N 472.449 4.402 0 40 JIAB biogenic CCCC(=O)c1sc(NC(=O)CSc2nc(O)c3c(C)c(C(C)=O)sc3n2)nc1C 94992767 UTGBZHKFHGBERL-UHFFFAOYSA-N 464.594 4.386 0 40 JIAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 108110590 OITHIRLYZYBJBT-KRWDZBQOSA-N 489.601 4.128 0 40 JIAB O=C(Nc1ccccc1Cl)c1cnc(Nc2cc(C3CCN(CCO)CC3)ccn2)s1 143113998 DCXOAXTYKFQLPH-UHFFFAOYSA-N 457.987 4.359 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccco2)cc1OC 222808171 OTYXQFUEHUNRID-KRWDZBQOSA-N 470.953 4.226 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1c(F)cccc1Cl 222885582 LERRPBWSELJEAX-DEOSSOPVSA-N 468.956 4.416 0 40 JIAB COc1cccc(N([C@@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 223359378 DBOAKXFQXRNVAJ-ROUUACIJSA-N 462.612 4.168 0 40 JIAB CCCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 223546864 PHPLZOPMOMJVFH-SFHVURJKSA-N 461.400 4.204 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224633461 YWLQGAJDMQYTND-UHFFFAOYSA-N 467.031 4.379 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224785383 VQDONLVVZLRTKC-UHFFFAOYSA-N 481.574 4.035 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2CC)S(=O)(=O)c1ccccc1 225078625 GPPLSXXNNLHMKK-UHFFFAOYSA-N 495.626 4.479 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 225208015 AXQAFIDDGQYMCG-DQEYMECFSA-N 484.585 4.029 0 40 JIAB Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC[C@@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257244008 IJLZZWLRMFEAKG-OAQYLSRUSA-N 481.984 4.089 0 40 JIAB Cc1cccc(C2(C(=O)N3CCC4(CC3)C[C@@H](Oc3ccccc3F)CO4)CCOCC2)c1 257296503 RDDNTVOUGXCAPH-JOCHJYFZSA-N 453.554 4.411 0 40 JIAB O=C1CC2(CCN(C(=O)C3(Cc4ccccc4)CCOCC3)CC2)[C@H](c2ccc(F)cc2)CN1 257325192 WRWZMLXUVGVFMQ-DEOSSOPVSA-N 464.581 4.078 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 260897506 MPFZVBSXVMZDID-LJQANCHMSA-N 478.058 4.105 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCc1ccccc1 408550171 ATIOXRFFROAUJP-UHFFFAOYSA-N 464.465 4.201 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(C)c3)CC2=O)cc1 408614779 HWHANLQNDDKONA-OAQYLSRUSA-N 471.557 4.315 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1 408623700 PMHHTBUDTUACJM-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl 408627353 ZMNNWRCJGQPOHR-UHFFFAOYSA-N 484.405 4.024 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2OC)cc1 408630014 MEVNQMGHTHOFOP-HXUWFJFHSA-N 482.602 4.037 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 408630101 NQJMRTHETBCSIZ-UHFFFAOYSA-N 497.592 4.450 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c1 408657592 HDBJPDFEDCJUHR-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Oc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1[C@H]3O 408979400 CJBYFLXPOTXMEB-RUZDIDTESA-N 463.493 4.154 0 40 JIAB Cc1ccsc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(I)cc2)C1=O 409344118 FMEDMRVIGFEJHN-RIYZIHGNSA-N 484.340 4.336 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c(C)c1 409354478 GEJGJSWGLCJBHQ-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB Cc1cc(C(=O)N2CCN([C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c2c(C)n[nH]c2n1 510861508 OWKKXTNOWVBFQE-OAHLLOKOSA-N 499.497 4.163 0 40 JIAB CC1=CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)CSc4nnnn4-c4ccccc4)cc3cc21 584906241 PRSKUTWOCMMVEG-UHFFFAOYSA-N 473.558 4.375 0 40 JIAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3cc(C)cc(C)c3)CCCC1)C2 585261939 BJNGBQAMVYFGNP-WWPJHQMMSA-N 459.634 4.183 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)o1 901685 YJBKNLAOQKMSNQ-VWLOTQADSA-N 475.524 4.305 0 40 JIAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 922752 BWKIUKBXUGIBMQ-AREMUKBSSA-N 488.567 4.132 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3C3CCCCC3)cc2c1 927988 HDNZJDQVRYBBFM-UHFFFAOYSA-N 462.554 4.214 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c(OC)c1 972416 MVCAKEXCHIUUSA-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 1003904 HAEMWWGSHNOWCV-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(Cl)cc2)cc1 1105867 GFTOOLCZZIMZMQ-QFIPXVFZSA-N 479.920 4.110 0 40 JIAB O=C(CSCc1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1)Nc1ccc(C(F)(F)F)cc1 1361282 ZVPNTXHHGHHFAS-UHFFFAOYSA-N 492.458 4.005 0 40 JIAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376244 KMYMJRBGHWBMHK-MUUNZHRXSA-N 493.567 4.419 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376257 ZYOVEOCFHKVBHA-MHZLTWQESA-N 479.540 4.424 0 40 JIAB CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1OC 1770359 CGYUDIMYHHERFW-NTUHNPAUSA-N 496.589 4.344 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 2197504 ZRHLKICJDXMAIH-FXKZBUDASA-N 489.881 4.098 0 40 JIAB CCOC(=O)[C@](O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F 2282759 UIEPLLCXKLWRMO-GOSISDBHSA-N 495.306 4.433 0 40 JIAB CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c1 2392278 ZKSFFYKAPDTWBY-UHFFFAOYSA-N 454.533 4.412 0 40 JIAB CC(C)Oc1ccc(C(=O)N[C@]2(C(F)(F)F)N=C(O)N([C@H]3CCC[C@H](C)[C@@H]3C)C2=O)cc1 2595171 CFNNVLGMYNIWNT-QIAYKDLGSA-N 455.477 4.043 0 40 JIAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(Br)c2)s1 2703615 MNLLSDGPMKLHSQ-INIZCTEOSA-N 454.305 4.465 0 40 JIAB CCCCOC(=O)c1cccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccccc4)cc3C2=O)c1 3142976 YWITZFGBJNKVCY-UHFFFAOYSA-N 485.492 4.484 0 40 JIAB COc1cccc(/C=N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc([N+](=O)[O-])cc3)CC2)c1OC 3268283 FNGDGXWSTJITHA-WUOYQRHYSA-N 476.533 4.480 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1OC 3322752 RKIZQNPJSKXZRF-HNNXBMFYSA-N 468.531 4.052 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3 3341848 SPQHTPUFMPEIGK-ZDUSSCGKSA-N 488.610 4.037 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NCc3ccccc3)nc2c1 3525600 FERWJHVDRYMZRU-UHFFFAOYSA-N 483.571 4.046 0 40 JIAB COC[C@H](C)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3542478 RWNUYVCTUMXUKY-NSHDSACASA-N 453.383 4.403 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1C 6442553 BNDHKHIPRVZYAE-XMMPIXPASA-N 460.557 4.284 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 8728521 UKMHZEJNOLATMR-UHFFFAOYSA-N 455.559 4.132 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)c3c(C)c(C)sc3[nH]2)sc2c1CCCC2 9008066 VELWQIKEGSEDKN-UHFFFAOYSA-N 477.633 4.449 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)sc2c1CCC2 9220602 KPURBOBIQJJQIF-UHFFFAOYSA-N 493.589 4.453 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3-c3ccccc3)C2=O)cc1 9494308 HXMXMEZMFFQEPS-HHHXNRCGSA-N 457.530 4.244 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)c1ccc(C(F)(F)F)cc1 9518005 QBTZYHKEVXQYOE-UHFFFAOYSA-N 455.845 4.225 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 9666704 WOTJVVSNDDMGMZ-AREMUKBSSA-N 476.020 4.462 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NC1CCN(Cc2ccccc2)CC1 9728961 HZPXFGUCZMECGY-UHFFFAOYSA-N 476.577 4.045 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2cccs2)c(C)c1 9742571 YAWDDYZREXXCTQ-KRWDZBQOSA-N 455.648 4.228 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N[C@H](c1ccc(F)cc1)c1cccs1 9945438 PVKHDZNOJGBMJW-JOCHJYFZSA-N 491.635 4.065 0 40 JIAB COc1cc(NC(=O)[C@H](C)Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc(OC)c1 10288683 BHHGPPZILQLZSA-IBGZPJMESA-N 495.649 4.449 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccc(F)cc2)Cc2ccco2)cc1 12062665 IEHCXDKZNWKREF-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1 12471654 HJKCLRGMJQZMPS-UIOOFZCWSA-N 490.556 4.174 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccc(CN2CCCCC2)cc1 12539868 YEBFCWNQIQDESO-UHFFFAOYSA-N 477.634 4.067 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](NCC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 12599897 ZDCZTNDXBNFMCX-HSZRJFAPSA-N 457.452 4.329 0 40 JIAB CN(C)CCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 12779377 KXBGBOKEHIMWAA-UHFFFAOYSA-N 472.010 4.027 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C)N1CCCC1 12801452 NYVCDWLSBJUBIQ-GMAHTHKFSA-N 458.002 4.056 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1ccc(Br)cc1 12915805 LWBWPIJPKBJTDG-GFCCVEGCSA-N 464.747 4.155 0 40 JIAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031441 NFMZPGJHNBROIL-SANMLTNESA-N 489.576 4.360 0 40 JIAB O=C(c1cccnc1Sc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 13037762 WLNGYPMQUACHQV-SFHVURJKSA-N 472.570 4.291 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nn3-c3ccccc3)cc2)n1 13121473 AZYXHWILZDYODJ-UHFFFAOYSA-N 488.573 4.210 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(Br)o2)c(C)n1C[C@H]1COc2ccccc2O1 13128982 JFNAGJDVYYDJJG-HNNXBMFYSA-N 474.307 4.340 0 40 JIAB CCOc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)cs2)cc1 13139889 MRVJYMCETRCHBX-UHFFFAOYSA-N 478.039 4.369 0 40 JIAB Cc1cc(C(=O)COC(=O)Cc2coc3cc(O)ccc23)c(C)n1Cc1ccc2c(c1)OCO2 13146492 INMYUVCOVLIXHM-UHFFFAOYSA-N 461.470 4.302 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cc2cccs2)cc1OC 13151194 PIYGSHXGPWDCCQ-NLFFAJNJSA-N 486.634 4.116 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 13672902 ZGDOMXJWFQGHNM-SANMLTNESA-N 451.636 4.457 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cccc(Cl)c2Cl)cc1 14154896 CZERXRAPKBIFID-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB O=C(Nc1ccc(OC(F)F)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 14211090 NTCRYSRGWSAINR-KRWDZBQOSA-N 489.338 4.232 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 14253462 SWORVZJXMPKMRM-IZHWHUGBSA-N 482.993 4.123 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1 16598567 IJZAEDQVEWDSPF-QFIPXVFZSA-N 495.649 4.454 0 40 JIAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Cl)s3)s2)cc1OC 16991993 DATKDMSRVSZAJU-UHFFFAOYSA-N 459.014 4.372 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(OC(C)C)cc4)no3)CC2)cc1 17113581 SOPVFYIBWNMSGW-UHFFFAOYSA-N 457.552 4.101 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(C)c3cc(N4C[C@@H](C)C[C@@H](C)C4)c(F)cc3c2=O)cc1 17245012 BDKGXIBSVMHSKW-IYBDPMFKSA-N 458.555 4.001 0 40 JIAB CCOc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NCc4ccccc4)nc32)cc1 17315341 TYFAEYQXELIUGG-UHFFFAOYSA-N 498.655 4.322 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19946374 MOUVTJFLYFAXBE-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1)c1ccccc1 20019176 HSBPIMYKLYPKBF-UQBPGWFLSA-N 464.587 4.299 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N12)NCc1ccccc1 20642407 SOLLLDNZNUFPLQ-DEOSSOPVSA-N 493.592 4.419 0 40 JIAB Cc1ccc(N(Cc2ccco2)C(=O)C2CCN(S(=O)(=O)c3ccccc3F)CC2)cc1 21890356 XAEOBSUDXLTZBX-UHFFFAOYSA-N 456.539 4.361 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)Nc2ccccc2Br)cc1 22231086 XTMILPMEIXFVHU-UHFFFAOYSA-N 489.391 4.433 0 40 JIAB COc1ccc([C@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)N2CCCC2)cc1 23487406 AOFWWZUQCGQBHC-QFIPXVFZSA-N 476.543 4.279 0 40 JIAB CCCOc1ccc(OCCSc2nc(C3CC3)nc3c2c(=O)nc(O)n3C2CC2)cc1 23562133 GZFLLRRYQOJYES-UHFFFAOYSA-N 454.552 4.064 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)N2CCCCC2)cc1 24966396 SKKJTKKXMJRIQI-IBGZPJMESA-N 494.448 4.480 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cncn4)cc3)[C@H]2c2ccccc2OC)cc1 24979390 VEZMLOCVKLILPK-RPLLCQBOSA-N 497.555 4.408 0 40 JIAB COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 25194348 VWAIFKZNFPICGT-UHFFFAOYSA-N 474.479 4.324 0 40 JIAB NC(=O)c1c(N[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)c2cccs2)sc2c1CCCC2 27025243 BDFNZFZIGLAAOB-FQEVSTJZSA-N 474.007 4.492 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1ncc(Br)c(C(=O)Nc2c(C)cccc2C)n1 27795539 WHOZMRVBLURHJB-UHFFFAOYSA-N 474.380 4.391 0 40 JIAB O=C(c1ccccc1SC(F)F)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30063265 MAXQTSFHMRZWJJ-UHFFFAOYSA-N 452.548 4.379 0 40 JIAB COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2[C@H]1c1ccc(O)cc1 32655297 WMAZFHRAYLDINU-SFHVURJKSA-N 469.950 4.426 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3nc4ccccc4s3)cc2)nc(C)n1 32975538 VIKPYPCVOMXIII-UHFFFAOYSA-N 467.576 4.075 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1 33633371 MYKJYHDGLWJGGN-UHFFFAOYSA-N 475.368 4.152 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 33651204 XNTKGBRXPRNPDK-INIZCTEOSA-N 467.595 4.169 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 35165671 WBXVAXJMDKXTKO-DAHKTCFSSA-N 470.500 4.463 0 40 JIAB CCCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@H](C)CC 35808478 PEMBDPCYQVOASM-FFQAYIQJSA-N 486.616 4.085 0 40 JIAB biogenic CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(-c3ccc(F)cc3)csc2c1=O 38486563 QSYIXABTFYYTJJ-UHFFFAOYSA-N 451.479 4.080 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccccc1C(F)(F)F 51357795 MJZBFAARFGLLEV-UHFFFAOYSA-N 471.410 4.008 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)nc1 62006697 TTWZVALDEMQZMS-INIZCTEOSA-N 473.392 4.428 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(F)c3)Oc3ccc(Cl)cc32)cc1 64986169 HJTYKRULTYCSMB-NRFANRHFSA-N 460.914 4.383 0 40 JIAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 71328337 JDJAZXIVNGYOLV-UHFFFAOYSA-N 477.830 4.374 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(O)c(OC)c2)c1 96115130 HYQUMAOVLKJQBG-XUZZJYLKSA-N 459.454 4.047 0 40 JIAB biogenic CCOC(=O)c1ccc([C@@H]2[C@H](C(=O)OCC)N[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)OCC)cc1 100913739 QXRSPEKZNVFZJE-LNRXMEIDSA-N 473.953 4.056 0 40 JIAB C[C@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]12 101064888 XJVIMQRMQYEWSQ-ONTRVFCTSA-N 482.330 4.190 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(C)c1Br 138663419 QRBNHFBFQSXPLC-CQSZACIVSA-N 479.758 4.254 0 40 JIAB O=C(O)c1cccc(COc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)c1 143498861 LQFQNQQDSFEWAD-MTJSOVHGSA-N 462.914 4.388 0 40 JIAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222725519 MBGZLFFREKLDKL-HXUWFJFHSA-N 450.966 4.495 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCOC2CCCCC2)cc1OC 222941958 LIXKVAITDTWSHK-FXBPSFAMSA-N 472.607 4.392 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccccc1C 223289967 KFKADPWOEHJYBI-INIZCTEOSA-N 450.973 4.182 0 40 JIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 224686867 ALRWKLQOMUALBQ-UHFFFAOYSA-N 497.042 4.355 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224690673 CHSXCBJMXLQYHN-DEOSSOPVSA-N 471.667 4.150 0 40 JIAB Cc1cc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1N1CCCC1=O 224862594 QJTQGERRDHTLSQ-UHFFFAOYSA-N 478.014 4.269 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(OC)c2OC)cc1 225044522 WQNHGTLJCWVJHJ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)c(C)c2)cc1OC 225181464 BNNITSJDVVOTMV-JWGURIENSA-N 480.586 4.348 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1NS(C)(=O)=O 225477155 DVNRUVWUXAUMJY-VXKWHMMOSA-N 499.662 4.195 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1 225879834 ZETUUIADXNTYDQ-OYADDEIPSA-N 450.560 4.420 0 40 JIAB Fc1ccc(CCCNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCC3)n2)cc1 225967993 OENJAUBUMNCZCJ-UHFFFAOYSA-N 483.642 4.466 0 40 JIAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3c(C)cc(C)cc3C)c2)cs1 226069646 INHMITYNCIBPRR-UHFFFAOYSA-N 488.635 4.045 0 40 JIAB CCn1cc(-c2cc(C(=O)N3CCC[C@@H](c4ncc(Cc5cccc(OC)c5)o4)C3)on2)cn1 257218374 DCWYVGURKJSTJI-GOSISDBHSA-N 461.522 4.165 0 40 JIAB CCn1cc(-c2cc(C(=O)N3CCC[C@H](c4ncc(Cc5cccc(OC)c5)o4)C3)on2)cn1 257218375 DCWYVGURKJSTJI-SFHVURJKSA-N 461.522 4.165 0 40 JIAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@@H]3C[C@@H]21 257295475 QYKYXEYDGKETBY-OAFYVUHTSA-N 473.573 4.417 0 40 JIAB COC(C)(C)C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257314890 UZAFXVLLYKLBMT-REWPJTCUSA-N 473.013 4.410 0 40 JIAB O=C(NCCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1)c1cccnc1 257319656 VTMMKLUWWWTOMF-FQEVSTJZSA-N 471.483 4.364 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(Cl)cc2)cc1 260815135 SLDRAUCHGPUXMW-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260922495 GVIZBRCSNVPTMT-JTSKRJEESA-N 474.623 4.005 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)CC1 408556123 HUEVHZSKWQOLAD-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)c(Cl)c2)cc1 408635901 JHKHIYCZFHYHRG-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408639949 HOHDJEAPCZJHEU-VASINYHSSA-N 474.557 4.188 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408640373 AWZGPAADOIXGIG-DQRQGCJXSA-N 464.949 4.308 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)c(C)c2)CC1=O 408646175 VSQFQWVOPPQESO-MMEPBXMFSA-N 486.568 4.051 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@@H]2C1 408655474 CZHNFQZXPSTVED-JSNMRZPZSA-N 454.910 4.061 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 408658029 KPHCKWSRTWKULG-LJQANCHMSA-N 474.513 4.331 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@@H]21 408669326 VWRWTAWOAIDMAK-IUEYZOOKSA-N 478.932 4.146 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408669614 XKTUQYBAFHLPFA-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 408669654 RSPHBQIZNNPUHU-WRGFRKCQSA-N 474.557 4.133 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C1=O 409048731 SVOUIUAVPGXDPB-ZRRZQRFHSA-N 472.357 4.234 0 40 JIAB O=C(O[C@H]1C(=O)N(c2ccccc2C(F)(F)F)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409289344 MAIXFTUBKMNHAB-WOJBJXKFSA-N 483.398 4.030 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c1 409328658 ZNMLCXAMLJVUCO-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB Cc1cccc(NC(SCC(=O)Nc2cc(Cl)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409372280 YLJNGQHEMGENQK-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCCOc2ccccc2Cl)C(=O)N(C)C1=O 409375733 ONWVDMNBJDBUCH-UHFFFAOYSA-N 480.373 4.480 0 40 JIAB COc1ccc(CN2CCC[C@@](COc3ccc(C)cc3)(OC)CC2)cc1OCCn1cnnc1 585270146 CMLUTMVVLJMZGS-HHHXNRCGSA-N 480.609 4.124 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)cc1OC 643072917 RWJIZWYBTDGXFT-QGZVFWFLSA-N 462.550 4.110 0 40 JIAB Cc1ncncc1C(=O)N1CCC2(CCCCCOc3ccc(Cl)cc3C(=O)NC2)CC1 643558092 IWGNWLFINQCQIH-UHFFFAOYSA-N 456.974 4.044 0 40 JIAB O=C1CN(Cc2ccc(C(F)(F)F)cc2)Cc2cc(CCCO)ccc2OCCCCCN1 643579812 LNYLHHRIZJLBHI-UHFFFAOYSA-N 464.528 4.311 0 40 JIAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cn3cccn3)CC2)C1 643588346 DUPMZXXONWIOSB-UHFFFAOYSA-N 452.643 4.399 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)Cc3c(C)oc4ccccc34)CC2)c(Cl)c1 1126481574 AOELBLOFLOJSGO-GOSISDBHSA-N 454.954 4.384 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c(C)cc3ccc(OC)cc3n12 928420 XYAMLNKWMYBALO-UHFFFAOYSA-N 450.520 4.107 0 40 JIAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC1CCCCCC1 1015524 YLVRLTVSJYDRPD-UHFFFAOYSA-N 479.440 4.479 0 40 JIAB C[C@H]1N=C(SCC(=O)c2ccc(F)cc2)N2[C@@H](C)N=C(SCC(=O)c3ccc(F)cc3)N12 1569273 HXFZSFMBKDNSMW-KBPBESRZSA-N 474.558 4.447 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCCc1c[nH]c3ccccc13)c1ccccc12 2690434 AQCKAIMMKKHJRP-UHFFFAOYSA-N 468.542 4.246 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccccc3)N=c3sc(=C4SCCCS4)c(=O)n32)cc1 3351213 MGCCKZPPVLBFCT-IBGZPJMESA-N 452.626 4.118 0 40 JIAB C[C@@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CS2 3378102 XHIFUOUMAUFXOL-HTAPYJJXSA-N 460.939 4.068 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(OC)c(OC)c3)C2)cc1OC 4201255 RJWSXBZXVKQUTK-NRFANRHFSA-N 482.558 4.261 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1OC 6093016 SYYVEEAMLSQXNQ-OUKQBFOZSA-N 455.488 4.395 0 40 JIAB CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6147908 KSBLWWYRLGUHGP-UHFFFAOYSA-N 474.652 4.161 0 40 JIAB O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1 6444635 SCMQWFZOVLZXDW-SFHVURJKSA-N 472.294 4.466 0 40 JIAB CCCCOCCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8918509 DVOFYGNRCKOPMG-NDEPHWFRSA-N 488.588 4.345 0 40 JIAB biogenic C[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc12 8918744 SEYXTMJSTTWOTB-GOSISDBHSA-N 459.546 4.096 0 40 JIAB COc1ccc(C(=O)Nc2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc3n2C)cc1 9327850 DNYIGUHBDBTDAU-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB CCc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 9464004 FSGPFYSEOIABHK-PXNSSMCTSA-N 450.000 4.194 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9465382 NDPOIZGUJFSQEM-MRXNPFEDSA-N 478.979 4.114 0 40 JIAB CCOC(=O)c1sc(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)c(C(=O)OCC)c1C 9597115 JEYJQAJYOOFRQC-UHFFFAOYSA-N 486.546 4.006 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)NCc1ccc(Cl)cc1)n2CC 9631708 KEHUDFQTSLVJBX-UHFFFAOYSA-N 495.070 4.149 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 9642107 ULGPMHMKBZQLIE-UHFFFAOYSA-N 484.559 4.380 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 9671626 LSSZWFCWWRXHOE-UHFFFAOYSA-N 496.463 4.011 0 40 JIAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 9720604 MEWHAWHTUADSCZ-UHFFFAOYSA-N 485.831 4.352 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)c1 9884681 SKZGFZGYNXIBOV-UHFFFAOYSA-N 498.988 4.434 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 10641033 MKZAGFMLKRSPQV-UHFFFAOYSA-N 459.380 4.487 0 40 JIAB COc1ccc(F)cc1C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1OC 10719802 YZDGAJQCHLQXBX-UHFFFAOYSA-N 456.543 4.389 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(Br)cc1 12515613 PHLKSMFXYWBRMP-IBGZPJMESA-N 475.364 4.103 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)nn(CN(CC(C)C)[C@@H]3CCS(=O)(=O)C3)c2=S)cc1 12564568 HXNQDYCWDWEBRZ-JOCHJYFZSA-N 470.664 4.481 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2sc(C)nc2-c2ccc(F)cc2)c1 12814910 ZBXPPSFJLPMXBH-UHFFFAOYSA-N 491.610 4.478 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCCCC4)c3)sc2c1 13098950 OZNYAENCOWJUHX-UHFFFAOYSA-N 475.592 4.131 0 40 JIAB Cc1cccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500321 DYZYWMBGQWJPTH-AZGAKELHSA-N 486.620 4.402 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1F 13506844 ZSVRBFJXPZHNKA-VWLOTQADSA-N 477.536 4.290 0 40 JIAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 13564484 FNBSZZYROGUHFI-DEOSSOPVSA-N 493.629 4.484 0 40 JIAB COc1ccc([C@@]2(c3ccc(OC(C)=O)cc3OC(C)=O)C[C@@H](c3ccccc3)NC(=S)N2)cc1 13572636 AGUXLENKMNJEQJ-RPLLCQBOSA-N 490.581 4.399 0 40 JIAB COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CC2 13607463 XUNAONIEBIOQKB-MRXNPFEDSA-N 493.025 4.291 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nc2ccccc2c1=O 14069070 SSOYHIQYLNRJDB-CVEARBPZSA-N 451.548 4.320 0 40 JIAB CC(C)N1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 14939351 VTLZLTVGQZMUJC-UHFFFAOYSA-N 469.529 4.109 0 40 JIAB C[C@@H](NC(=O)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 15163057 UCRXNUSKKBMVKA-YKSBVNFPSA-N 476.598 4.139 0 40 JIAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)N1CCCC1 16021373 LAGJVFKAFCJTML-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc(I)cn2)c1 16291113 NYBNWUDWCIYMGE-UHFFFAOYSA-N 469.348 4.010 0 40 JIAB O=C(NC1CCCCCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16844222 NDRGGYILLVOETJ-UHFFFAOYSA-N 479.643 4.241 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1 18066429 QNADAPCJQQAVAI-UHFFFAOYSA-N 459.531 4.426 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 18143609 SANUZPPRZBCSJZ-RUZDIDTESA-N 490.531 4.250 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C 20016168 DNVSCQFNFAVGTM-LLVKDONJSA-N 484.418 4.347 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccc(C(C)(C)C)cc1 20308380 CFIOJHRZJVSYTO-VWLOTQADSA-N 490.600 4.367 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl 20456417 WDQSWPTUHXQXCS-GOSISDBHSA-N 473.378 4.353 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 21797703 YBZCJCFNXUDDEZ-UHFFFAOYSA-N 477.590 4.344 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1 22608832 JWAUOTHKVNOVOP-DEOSSOPVSA-N 450.966 4.133 0 40 JIAB COc1cc(CN2CCN(Cc3nc4ccccc4s3)CC2)c(OC)cc1Br 22912634 DASMZRBIIBNZSN-UHFFFAOYSA-N 462.413 4.394 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1 23099005 VVBHGMJDAUKQDJ-JOCHJYFZSA-N 480.540 4.179 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 24042047 NNPNUELXKRWJQP-UHFFFAOYSA-N 497.964 4.007 0 40 JIAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 24610527 XGSXWQXRKGAZKW-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3CCCN3C(=O)c3ccccc3)n2)c(F)c1 24842364 ZSAZLSCIXLMVQQ-HXUWFJFHSA-N 452.511 4.151 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCn2c(C)csc2=O)sc(C(=O)Nc2ccccc2)c1C 26363962 HFHOZHFOMODRIK-UHFFFAOYSA-N 487.603 4.436 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)cc1 30756186 XWVTYGBPCFZMIO-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(Cl)ccc2OC)c(C(=O)OCC)c1C 32109312 KHFUJHNZMCYOSM-UHFFFAOYSA-N 484.983 4.199 0 40 JIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc(Br)cc(Br)c1O 32753883 OCOWFGDWJWSHCR-SNVBAGLBSA-N 491.201 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(F)c2)cc1C 35104776 GFVKNBDWWJBOMM-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@H](c3ccc(Cl)cc3)C[C@@H](c3ccccc3Cl)N2N1 38223279 NHXWTVUJQYDQMX-ROUUACIJSA-N 474.348 4.083 0 40 JIAB COc1ccc(Cn2ccc3nc4nc(C)nn4c(-c4ccccc4Cl)c3c2=O)cc1OC 40398401 BCZYACMQKNDMEA-UHFFFAOYSA-N 461.909 4.134 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12 43729694 KLXOMDQDFSGCLW-YQJHKJFNSA-N 470.550 4.234 0 40 JIAB O=C(N[C@@H](Cc1ccc2c(c1)OCCCO2)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320911 WXJNJVQWAQSHJH-QHCPKHFHSA-N 459.498 4.382 0 40 JIAB COc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC 44903699 MKYKRINJUDGDKJ-AREMUKBSSA-N 462.571 4.408 0 40 JIAB CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 59678063 WFAAOPZQPYJIAR-QPJBPQEWSA-N 496.563 4.383 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)cc1 64198083 XBZFWBUPXLINMY-GCDSYTDFSA-N 477.564 4.318 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCc1ccccc1Br 67208042 KDDHAYHBJZWJAB-UHFFFAOYSA-N 481.306 4.013 0 40 JIAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2ccccc2Cl)CC1)N1CCOCC1 67288085 BUMDWOYMVAAIEE-UHFFFAOYSA-N 471.388 4.341 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSC2=Nc3ccccc3CS2)CC1 95950602 BIWWXBGOSBPMCW-UHFFFAOYSA-N 468.648 4.054 0 40 JIAB CCOc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc(Cl)c1OCC(=O)N(C)C 96635015 MQRHYPZWOBDFBK-RQZCQDPDSA-N 463.317 4.204 0 40 JIAB CC(=O)N1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)CC1 96775188 NEDLBMSWPCJJHN-NUZRVEHASA-N 468.648 4.097 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1 102173848 MHHKHVHFYJGGRN-RLWLMLJZSA-N 484.618 4.096 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]2[C@@H]2CCCN21 107175750 ZKZUDSGOXJNPSH-LYXWCMDISA-N 470.356 4.041 0 40 JIAB C[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2 222680195 TZHYDBFTNJAPOG-MRXNPFEDSA-N 486.977 4.427 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1OC 222762301 LNZGGYDPWRAXPX-OAQYLSRUSA-N 460.574 4.023 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223361721 NWSRSBLUWGUWIN-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB C[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223604548 SWULWTKBGYYJRP-HNNXBMFYSA-N 481.401 4.496 0 40 JIAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)ccc1Cl 223615583 ZXUHVEJEYKRSOH-UHFFFAOYSA-N 463.943 4.121 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(C)c(C)c1 224601434 JJRZOYSUZZRXKK-QHCPKHFHSA-N 458.624 4.297 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224654316 PJCDTFMEMQFWDJ-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1 224699106 YBZRFXVXSWHDKY-UHFFFAOYSA-N 494.598 4.438 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)CN(c3cccc(Cl)c3)S(=O)(=O)c3ccccc3)ccc21 225024126 JAVMCJXRVCJSKQ-UHFFFAOYSA-N 487.990 4.087 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCc1ccc(Cl)c(Cl)c1 225332647 ZSVWEFLETSHJSF-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 225502949 NFVKJKWOPRDQGB-UHFFFAOYSA-N 488.966 4.116 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCc1ccccc1Cl 225557634 SNPUNSKDZBYDJR-UHFFFAOYSA-N 479.042 4.205 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414779 YOTAJPTYDKKCDQ-NRFANRHFSA-N 490.556 4.299 0 40 JIAB biogenic CC(C)c1ccccc1OCCN1CCN(c2ncc(C(=O)O)c(COc3ccc(F)cc3)n2)CC1 257213513 CHWDMIXORQLGEE-UHFFFAOYSA-N 494.567 4.217 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC2(O)CCN(c3ccccc3C)CC2)cc1 257227197 FOBHVEHATHZWDE-NSVAZKTRSA-N 477.649 4.209 0 40 JIAB Cc1cc(CN2CCC3(CC2)C[C@H](Cc2ccccc2)N(CC(C)C)C3=O)cc(C(=O)O)c1O 257329437 XJZMRALTSPVCKP-QHCPKHFHSA-N 464.606 4.481 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)c4sc5ncnc(O)c5c4C)C3)o2)c1 257335914 YMKMKDWPPPPWNI-INIZCTEOSA-N 464.547 4.313 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 260854577 ZVFZCYZEDNOVAC-CJFMBICVSA-N 464.587 4.180 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 408551642 OTZWTYOPSYPEEK-HNEYUBDGSA-N 452.960 4.185 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1C 408559381 WTMKIPBWDNJILB-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408591137 JAXXQXITUUIPRF-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)n(NC(=O)C(=O)NCCC(C)C)c12 408612364 YGOREQHSLYIEPP-UHFFFAOYSA-N 491.375 4.441 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408736364 QVVPYPQUXNEFLW-LWUPDDLQSA-N 490.625 4.239 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409025294 PHQWHZFGSWOSRM-UHFFFAOYSA-N 485.993 4.312 0 40 JIAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)c(OCC)c1 409061957 KMYXACLJTZMYRV-UNOMPAQXSA-N 474.966 4.285 0 40 JIAB CCOCCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 409111133 BCQXFSKYKFPDCX-UHFFFAOYSA-N 478.920 4.097 0 40 JIAB O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)OCC(=O)c1ccc(Cl)c(Cl)c1 409177526 GSDGPHNWTAJIEP-UHFFFAOYSA-N 461.084 4.322 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O)Nc1ccccc1F 409200335 HVJYOGMFHWHJFQ-LPYMAVHISA-N 463.440 4.075 0 40 JIAB COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(OC)c1 409240005 IZTPPQQHKGAFBP-VCHYOVAHSA-N 462.911 4.041 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1 409256322 NQASIPOHUXQBFG-UHFFFAOYSA-N 479.813 4.276 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 409332037 PDWQXWAWUUJZCK-KRWDZBQOSA-N 459.575 4.499 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Cl)cc2C)cc1 409333855 JXUYBGWHSIRNGE-UHFFFAOYSA-N 486.977 4.197 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409363303 VMONRUNETAIQDB-UHFFFAOYSA-N 482.368 4.230 0 40 JIAB COc1cc(N[C@H](C)CCCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)c2ncccc2c1 604406242 ZMPCJAIAWMTBSR-RFXWYOJMSA-N 488.588 4.050 0 40 JIAB biogenic O=C(O)CCCC(=O)N1CCOCCOc2ccc(-c3ccncc3)cc2Cc2cccc(c2)C1 643571891 MHTXOEUMXDCPSS-UHFFFAOYSA-N 474.557 4.332 0 40 JIAB CC(=O)N1CCC(CC(=O)Nc2cc(Cl)cc(Cl)c2)(N2Cc3ccccc3C2=O)CC1 1565524789 VLLSAQYKXXTHTM-UHFFFAOYSA-N 460.361 4.359 0 40 JIAB C[C@H]1C[C@@H]2[C@@H](CC(=O)N2Cc2ccccc2)[C@@H]1CNS(=O)(=O)c1cccc(C(F)(F)F)c1 1775963851 GTLSPPGOIHPPFL-JWOSDPRPSA-N 466.525 4.057 0 40 JIAB biogenic,in-vitro COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 913780 AHQBISYEZFDXMF-UHFFFAOYSA-N 482.583 4.076 0 40 JIAB O=C1[C@H]2C=CC=C[C@@H]2N=C(CSc2nnnn2-c2ccccc2)N1c1cccc(C(F)(F)F)c1 1092777 SYYHPIXFGBYFLS-OALUTQOASA-N 482.491 4.329 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1OC 1239239 DRYHZSGAPLVUFR-LJQANCHMSA-N 467.909 4.448 0 40 JIAB Cc1cc(OCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c2c3c(c(=O)oc2c1)CCCC3 2120774 GTYPHIMYOQIQGF-UHFFFAOYSA-N 475.541 4.004 0 40 JIAB biogenic O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(F)cc1)c1cccc2nsnc12 2234726 DAZXGDKCTWHERQ-UHFFFAOYSA-N 466.523 4.187 0 40 JIAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)c5ccccc5C4=O)nc3N2)cc1 2408401 TZZPJLLSHJVKSZ-YADHBBJMSA-N 469.476 4.373 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)NCCC1=CCCCC1 2656804 PPJTVBYYSWGNQN-UHFFFAOYSA-N 490.651 4.010 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3282163 LDUQSFNSQIEFPB-SFHVURJKSA-N 456.848 4.295 0 40 JIAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ncc(Cl)cc1Cl 3366973 MDNUZDOPJMRWRP-LBPRGKRZSA-N 475.332 4.009 0 40 JIAB O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc(OC[C@@H]2CCCO2)cc1 3439659 CLIFNXNWXHBJIO-INIZCTEOSA-N 459.296 4.414 0 40 JIAB CC[C@@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCCC4)nnc23)cc1 3565272 OVRISFDUSLPHBU-QGZVFWFLSA-N 461.591 4.261 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c2C(N)=O)C1 8735181 NIPUMJCQTUWTPB-GFCCVEGCSA-N 487.676 4.281 0 40 JIAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1cc(C)n(Cc2ccccc2)c1C 8883572 XCPNAJLENNLTQD-SANMLTNESA-N 471.557 4.108 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1 8901650 AUYDUCVNYHPEQA-UHFFFAOYSA-N 497.764 4.256 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)cc2)cc1 8966399 LIZBNNFRZUQTGK-UHFFFAOYSA-N 459.531 4.463 0 40 JIAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nc3c(C)cccc3s2)n1C 9026505 NVIHOCRHTJMSNN-UHFFFAOYSA-N 480.619 4.208 0 40 JIAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 9056204 XHWWSBTYGTVDGU-HNNXBMFYSA-N 474.970 4.258 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCCC2 9128220 CUOHWNYPYXRQGK-UHFFFAOYSA-N 491.928 4.277 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(C)no3)ccc2N2CCCCC2)cc1 9203794 XPKWSRDLRXQEDQ-UHFFFAOYSA-N 470.551 4.035 0 40 JIAB COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 9223689 XXNQSXFWDINKSE-BJKOFHAPSA-N 452.514 4.072 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1OC 9227098 DKXXOKMGQNIMCA-FQEVSTJZSA-N 465.531 4.433 0 40 JIAB CCc1cccc2c(/C=C3/SC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)c[nH]c12 9234930 QIIWKFSICMBRAG-HYARGMPZSA-N 490.585 4.242 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9289799 XVOSZHGAYSMEME-CYBMUJFWSA-N 479.031 4.074 0 40 JIAB O=C(COc1ccccc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@@H]1CCS(=O)(=O)C1 9409573 MSXREHITPCIXSU-LJQANCHMSA-N 459.951 4.195 0 40 JIAB CCCc1nnc2c3ccccc3c(-c3ccc(C)c(S(=O)(=O)NCc4cccnc4)c3)nn12 9487876 YUOFPDXREWSWNT-UHFFFAOYSA-N 472.574 4.079 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1cccc(Cl)c1 9569490 CZIHEYDOVLFUNG-UHFFFAOYSA-N 462.980 4.282 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2cc(C)cc(C)c2)c(=O)c2sccc21 9598686 IYKWLEGCKLVCOU-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB COC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)NC1CCCCCC1 9613139 OSXVJIDSPQIRSJ-UHFFFAOYSA-N 498.601 4.200 0 40 JIAB COc1ccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccc(C)cc2)cc1 9633363 MAGOMTVHKZDAQD-UHFFFAOYSA-N 456.531 4.106 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2C)cc1 9636836 LMFMKIKFTUTJFR-UHFFFAOYSA-N 457.577 4.164 0 40 JIAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O 9643971 LOJNHIVPILRWPY-MHZLTWQESA-N 477.561 4.090 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(C2CC2)nn1-c1ccccc1 9715533 FYPNITLNDSITJJ-UHFFFAOYSA-N 465.560 4.259 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccccc1 9726408 UUCJGRMRLYLDQT-NYHFZMIOSA-N 467.572 4.244 0 40 JIAB O=S1(=O)CC[C@H](Cc2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)C1 9740772 PESUBTNKQHXHGX-QGZVFWFLSA-N 466.588 4.192 0 40 JIAB CCCCn1c(SCC(=O)NCc2ccccc2OC)nc2c(oc3ccccc32)c1=O 9749651 FCLKRRFAJIRSBR-UHFFFAOYSA-N 451.548 4.360 0 40 JIAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C 10041248 AKNYOZPBYBWGCC-NRFANRHFSA-N 460.486 4.022 0 40 JIAB CCCNC(=O)[C@@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1CC(C)C 11149694 YXICGJVNLIEUFP-CYBMUJFWSA-N 472.442 4.031 0 40 JIAB CC[C@@H](C)N(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 11397674 LMPKEAFVLDCIHW-TZIWHRDSSA-N 494.613 4.181 0 40 JIAB COCCCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2 11916081 AIIJPZLGPGAFFM-UHFFFAOYSA-N 498.557 4.499 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CSc2ccc3ccccc3c2)c1 12311466 SSFZARTYXAOKBF-UHFFFAOYSA-N 493.006 4.018 0 40 JIAB O=C(OCc1nnc(-c2ccccc2Cl)o1)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 12567930 WIOWUEUQKBGOJD-VGSWGCGISA-N 455.923 4.024 0 40 JIAB O=C(COC(=O)c1cc(Br)cc(Br)c1O)NC12CC3CC(CC(C3)C1)C2 12599889 BIDONKZDUGCURM-UHFFFAOYSA-N 487.188 4.159 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1 12703468 RVDLFOLJHXZJNS-SANMLTNESA-N 498.587 4.383 0 40 JIAB O=C(COc1c(Cl)cccc1Cl)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12746733 WDTDHVYOTBOCBD-UHFFFAOYSA-N 469.390 4.136 0 40 JIAB Cc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)sc2c1 12763808 ICZKVNFOCJFEQU-LBPRGKRZSA-N 486.438 4.221 0 40 JIAB Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)nn1CC(=O)NCc1ccco1 12846628 CBSLIVBRVLEKAQ-UHFFFAOYSA-N 474.304 4.315 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(Cc3ncc(-c4ccc(F)cc4)o3)CC2)ccc1Br 12984815 JEJAXBWRGMQPCT-UHFFFAOYSA-N 494.386 4.058 0 40 JIAB Cc1c([C@@H](C)NC(=O)c2ccc(S(C)(=O)=O)cc2)cnn1-c1cccc(C(F)(F)F)c1 13017505 GWIKCCJZEKGBRF-CYBMUJFWSA-N 451.470 4.094 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)cc1 13112926 GEEASRDLTXTNBC-UHFFFAOYSA-N 484.603 4.195 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 13116122 NAGDWZWUOGHHFB-UHFFFAOYSA-N 451.552 4.442 0 40 JIAB Cc1ccc(N(Cc2nnc(-c3cccs3)o2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13130845 OBAHFHUQXLWMCJ-UHFFFAOYSA-N 469.544 4.273 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(CCc4cccs4)c3C)C2=O)cc1 13164547 XPRHVPWDQKXCDH-RUZDIDTESA-N 465.575 4.068 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13498980 RRTATDBJDPITGV-XMMPIXPASA-N 466.630 4.310 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](Oc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc2)c1 14022733 PLVCISJAZGURJE-RUZDIDTESA-N 480.586 4.083 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 14165629 MYHCOSYFPHLGNS-QFIPXVFZSA-N 482.537 4.262 0 40 JIAB Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)nc1-c1ccc(Cl)cc1 14911398 KINSIBWSOXPLLC-UHFFFAOYSA-N 477.995 4.045 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc4ccc(Cl)cc4s3)CC2)cc1OC 15355946 QJTSIKNEDAXXMK-UHFFFAOYSA-N 496.010 4.006 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001106 VAPJNWMGRHXMGP-FXKZBUDASA-N 490.774 4.386 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)c1C 16044002 VNKAOZINNLKMRM-JOCHJYFZSA-N 491.613 4.116 0 40 JIAB O=C(c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2)N1CCc2ccccc2C1 17190061 ZMPACRHKVWBMDY-UHFFFAOYSA-N 460.537 4.386 0 40 JIAB O=C(CSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1 19372055 GHBRCOPIOLTTKV-UHFFFAOYSA-N 462.497 4.192 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)Oc2ccc(Cl)cc21 20110484 IJYAHLAYIBTRCQ-QFIPXVFZSA-N 472.950 4.085 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)sc2c1CCCC2 20865542 MOTYTPVCMMWDBA-UHFFFAOYSA-N 482.631 4.282 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)CSc2ccccc2)c1 21577313 VNHMZEUYBOBMEU-UHFFFAOYSA-N 489.597 4.166 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1Cl 22248361 VWNNOKBQCZIYOV-JOCHJYFZSA-N 490.984 4.084 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 22428459 OZFYMCPOGHTKKL-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB O=c1c2ccccc2nc(SCc2ncc(-c3ccccc3)o2)n1CCCN1CCOCC1 22582007 ACLSBODYKLOTFB-UHFFFAOYSA-N 462.575 4.066 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1C 23127044 AODXOVYXOWIXQS-UHFFFAOYSA-N 465.556 4.179 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)ccc1OC(F)F 23273241 KUPHINSESBUKQP-UXBLZVDNSA-N 481.517 4.460 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@@H]1CCSc2ccc(Cl)cc21 24248002 OVYBUEPLVHUWND-QZTJIDSGSA-N 471.069 4.093 0 40 JIAB CCOc1ccc(NC(=O)CS[C@@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 25056295 QZSOOYHBEYWLSL-INIZCTEOSA-N 488.635 4.179 0 40 JIAB C[C@H](NC(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl)c1ccc(F)cc1F 32674750 VOSLQTCBDRPXRK-HNNXBMFYSA-N 494.947 4.467 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)NCc1ccc(CN2CCC(C)CC2)cc1 32769722 GCUGCYMHJPNDPX-DEOSSOPVSA-N 453.652 4.086 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 33153759 UASDZXVRXCYWIO-UNMCSNQZSA-N 491.613 4.217 0 40 JIAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C)c3nnc(SCc4ccc(Cl)cc4)n3c2c1 33256748 PEHLOOLOEQFUIU-CYBMUJFWSA-N 455.971 4.055 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cc(Cl)ccc2OC)CC1 33859633 HIGYORPNWSHDEZ-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 34795305 FWTZXRWHLJJNQF-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB COc1c([C@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)cc2c(c1OC)OCO2 35324417 MLAZDJKLEHSHIV-CYBMUJFWSA-N 461.396 4.111 0 40 JIAB Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)Nc3c(C)nn(-c4ccccc4)c3C)cc2)cc1 36397466 HCEKILMOQKKQOL-UHFFFAOYSA-N 497.598 4.366 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 44880658 YTHZLWKTZNUIMR-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 44882366 ICGZOAPXGRRTAK-HXUWFJFHSA-N 485.650 4.354 0 40 JIAB COc1ccc(/C=C2/N=C(S[C@H]3CCCCNC3=O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 48557968 OSKDSFMVTILFII-SSUIOBEFSA-N 487.528 4.442 0 40 JIAB COc1cccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NC5CCCCC5)C4)nc23)c1 49421336 SAFXDCJITGFREP-KRWDZBQOSA-N 466.607 4.326 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(C)cc4)no3)cccn2c1=O 57503628 AIECEZWMZHWRJI-UHFFFAOYSA-N 468.517 4.031 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640907 GFAYGLGRLIHGRY-HSZRJFAPSA-N 462.554 4.385 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@H](c1ccc(C)cc1)N1CCCC1 58147948 MBHMZDTWMGQOHC-XZOQPEGZSA-N 470.013 4.215 0 40 JIAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1ccccc1C(F)(F)F 67208371 ULCIAIAMMMTXNP-UHFFFAOYSA-N 463.419 4.369 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1 67209250 ATSWJZJPKLNLBR-UHFFFAOYSA-N 451.573 4.173 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1ccccc1Cl 67219358 GTAXWSRATVPCGP-UHFFFAOYSA-N 481.299 4.159 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 67255462 DDGXALKOWMZYAY-UHFFFAOYSA-N 474.373 4.437 0 40 JIAB Cc1cc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccccc3Br)c2C)c(C)c1 67322376 KQAUYSWUAMOLNN-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB Cc1cc(-n2c(SCC(=O)NCCc3ccccc3)nc3ccsc3c2=O)ccc1F 72328303 CUPPANWGXXOPLC-UHFFFAOYSA-N 453.564 4.346 0 40 JIAB COc1ccc(CNCc2cnc(C)c3oc(C(=O)c4ccc5c(c4)OCCO5)cc23)cc1OC 95472232 UKSIHZGVGDSXLU-UHFFFAOYSA-N 474.513 4.445 0 40 JIAB COc1cc([C@@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 96336022 BXUNMOSEPPQQHC-DENIHFKCSA-N 471.893 4.159 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 101189501 MCBWNMJKIWAAQS-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)N2CCCCC2)cc1 108891147 SDUWTQOIJWANBQ-HFZDXXHNSA-N 499.677 4.073 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2cccc(Cl)c2)cc1 113937595 SQQPJNZVHCBITD-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)cc1 223096299 QQVWAVXFYYLJRU-YVUGPFRESA-N 464.518 4.344 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 223628571 YDEUCKHYTNKVIY-IBGZPJMESA-N 459.612 4.017 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCOc2ccc(F)cc2)cc1 223760911 SATPZACVXHFKHX-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 223781894 VVZUFVMDVXJVFU-NRFANRHFSA-N 482.602 4.445 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 225184927 ARASCJJNULXBKR-SFHVURJKSA-N 461.537 4.273 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1NC(C)=O 225311750 JCUOPZXGEPAWOJ-RPBOFIJWSA-N 484.585 4.411 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1 225661772 GPIJYBDGLOVHRJ-CLJLJLNGSA-N 498.612 4.277 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C(=O)CC(C)C)C[C@H](Cc4ccccn4)C3)c2)n1 257234525 GTXPYBVPTQBFKY-QHCPKHFHSA-N 473.621 4.074 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)n1 257236344 HBSTXNVAXOZXLC-NRFANRHFSA-N 459.941 4.327 0 40 JIAB CCc1ccccc1NC(=O)CN1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)CC(C)C)C2 257248615 JELSWUOOPRZSPP-UHFFFAOYSA-N 463.688 4.130 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc(OC(F)F)cc2)cc1 257279762 OIBLYEOTKWZSIW-WATLYSKOSA-N 473.520 4.110 0 40 JIAB Cc1nc(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cs1 257343529 ZTJADTGUBARQIW-RYCFVGSHSA-N 470.591 4.149 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](CC)c2ccc(OC)c(C)c2)S(C)(=O)=O)cc1 260846778 ZCQUXIVXLLQZMW-YADHBBJMSA-N 462.612 4.214 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)cc2)c1 408595833 VBVIPSULIQVWKY-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3cccs3)cc2)CC1=O 408650696 MRLVNDBWOUYIOS-LJQANCHMSA-N 477.538 4.363 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408652037 DBQBTHVFBPCVGZ-CEMLEFRQSA-N 472.541 4.026 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657025 IFKWMDICQDTREA-JUKHOIEZSA-N 486.568 4.218 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc(C)c1Br 408660044 UKTSLGUYFGOYCJ-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@@H]12 408669389 WGNYLZCTWUIPLZ-RBLYABSFSA-N 499.350 4.491 0 40 JIAB COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)NCc1ccccc1 408676878 ORRHMXLJFFHBTD-UHFFFAOYSA-N 478.614 4.269 0 40 JIAB Cc1cccc(Oc2ccc(NC(=O)COC(=O)CCCC(=O)Nc3nnc(C)s3)cc2)c1 408680069 CYKCBJLIJKSYRY-UHFFFAOYSA-N 468.535 4.238 0 40 JIAB O=C(NCCCn1ccnc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408702310 BBWIFXOSPSVDQU-QHCPKHFHSA-N 454.983 4.131 0 40 JIAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)cc1OCC 409056606 NENDSYUYFUSVHD-PDGQHHTCSA-N 474.966 4.285 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 409165156 TZWDQNTUBSZILL-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1cccc(C)c1 409203481 XIMZNEPOANVMGV-LPYMAVHISA-N 489.503 4.253 0 40 JIAB CCOCCCNC(=O)CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(C)cc1 409411213 UVGXTFMSEYIIPR-UHFFFAOYSA-N 459.395 4.040 0 40 JIAB CNS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(-c3nc4c(Cl)cccc4[nH]3)cc2)c1 589545086 IHXVLDGSDGRURQ-UHFFFAOYSA-N 454.939 4.352 0 40 JIAB C[C@@H]1CN(C(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)C[C@@H](C)O1 643576707 WPKHMHUOCWRVMB-NHCUHLMSSA-N 453.583 4.265 0 40 JIAB Cc1nc(CN2CCC[C@]3(CCCN(S(=O)(=O)c4ccc5ncsc5c4)C3)C2)cs1 2056224520 UHIPBSOKEBCBBA-NRFANRHFSA-N 462.666 4.128 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1 793199 USQHXSYEPPEWKN-OXJNMPFZSA-N 474.439 4.211 0 40 JIAB O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccc(Br)cc1 1059680 AJODCRJHUMCQPK-UHFFFAOYSA-N 457.305 4.229 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)c1C 1376216 MGSGPOQFTJLDMS-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2097948 LDODVCYZVFAZBA-ZHRRBRCNSA-N 476.529 4.115 0 40 JIAB biogenic COc1ccc(CCN(C(=O)c2ccccc2)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 2193976 LGIKLEFYJJSWGP-HSZRJFAPSA-N 462.933 4.366 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cc1 2395152 DUMBVGSCAAKKIW-UHFFFAOYSA-N 457.865 4.071 0 40 JIAB CCOC(=O)N1CCN(c2nc(SCC)nc3sc4c(c23)C[C@@](C)(CC)OC4)CC1 2420466 JLJTVNGPPMFJRD-OAQYLSRUSA-N 450.630 4.323 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)N1CCN(c2ccccc2Cl)CC1 3215092 QUGUWRGAWPFWSR-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB Cc1ccc(Cl)c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1Cl 3251519 KJSYCMNMTAMHNS-ZIAGYGMSSA-N 457.379 4.352 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)N1CC(=O)Nc2ccccc21 3278967 DFNGLEUVXDDCIA-ZHACJKMWSA-N 499.354 4.088 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1 3345166 UNQWTLIYVFHVRU-UHFFFAOYSA-N 459.424 4.157 0 40 JIAB O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 3373469 ICBQPIGUNPCSMY-UHFFFAOYSA-N 478.357 4.163 0 40 JIAB CC(C)(C)c1ccc(NC(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1 3390110 CRMBTWVENGLONZ-UHFFFAOYSA-N 487.405 4.141 0 40 JIAB O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NCC(=O)Nc1ccc(F)c(F)c1F 3457778 SKQGJUNGFWHQNR-UHFFFAOYSA-N 490.438 4.048 0 40 JIAB O=C(COc1ncnc2sc(-c3ccccc3)cc12)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3457791 OLRSLTCBZHMUAG-UHFFFAOYSA-N 494.598 4.160 0 40 JIAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)c4ccc(F)cc4F)nc3[C@@H](C)[C@H]21 3839996 NRNYUIOZCFPOCO-AKEZFOIYSA-N 482.574 4.476 0 40 JIAB biogenic,in-vitro CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)s1 4101578 KBEKCIIQLQAVMK-UHFFFAOYSA-N 499.691 4.144 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21 8595120 TWLBKJXMLAULRP-HHHXNRCGSA-N 487.581 4.312 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccccc1 8897666 SIGLLXGCZPQJGL-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 8914016 LQSGRURSAZWYKP-TZMOSPSESA-N 494.592 4.056 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc(OC)c1OC 9209603 NCFUWZDXZGEZOI-JOCHJYFZSA-N 467.518 4.179 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1Br 9237806 IWHWYIHTAXRXDM-MSOLQXFVSA-N 474.384 4.064 0 40 JIAB COc1ccc2c(COC(=O)c3nc(-c4ccccc4)n(-c4ccccc4)n3)cc(=O)oc2c1 9284502 ACFCWDWQOUCQMM-UHFFFAOYSA-N 453.454 4.406 0 40 JIAB CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccccc4Cl)nn23)cc1 9415309 IOHHQRKWUFBIST-UHFFFAOYSA-N 453.955 4.252 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@H]1CC(=O)N(Cc3ccccc3)C1)CC2 9460073 JLRKUAHIWRSRGQ-RXFWQSSRSA-N 476.598 4.288 0 40 JIAB O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)Nc1ccc(OC(F)(F)F)cc1 9573984 YVTDIGMATNHEFR-UHFFFAOYSA-N 453.421 4.198 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1 9580300 VKVDLFAJGCSVMX-UHFFFAOYSA-N 469.570 4.490 0 40 JIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9594203 LNXIVIIUMZQUKA-QFIPXVFZSA-N 453.498 4.134 0 40 JIAB CCN(CC)c1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 9601684 DXJAWPXTJDNRBF-UHFFFAOYSA-N 453.349 4.264 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)c1ccc(C)cc1 9646255 SPKAYVBKZRRZLF-UHFFFAOYSA-N 472.588 4.294 0 40 JIAB CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3c(F)cccc3Cl)c2=O)CC1 9725968 MGOVOEZFUOIENX-UHFFFAOYSA-N 492.016 4.397 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 9780029 XWFZNAFZULSXHC-UHFFFAOYSA-N 455.580 4.019 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccc(F)cc3c2=O)cc1 9857339 MPCDEWBWGAGXEV-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2Cl)C1 9974761 DAGGLGKEAQBTFC-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc2c(=O)n3c(nc2c1)CCC3 10483460 GTTUPKIOVXVBTN-UHFFFAOYSA-N 475.552 4.185 0 40 JIAB CCOCCCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccccc2c1=O 10785639 WNHYAAJPTWINTP-QZTJIDSGSA-N 451.592 4.282 0 40 JIAB CCCN(CCC)C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 12062186 HVJZXYLSNYPBMU-HXUWFJFHSA-N 450.558 4.340 0 40 JIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3c2C1 12529050 MQTJNOYYFMQNQC-AEBPFMNOSA-N 463.578 4.244 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1 12549692 ZEYNIURUNOPHCF-UHFFFAOYSA-N 471.538 4.264 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCC[C@H]3c3cccs3)C2=O)cc1 12679628 RTKAQIQVZWCZMY-QFIPXVFZSA-N 477.586 4.355 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)on2)cc1 12681414 AKHJREMMVLPWGS-UHFFFAOYSA-N 466.497 4.084 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12791913 BQWCHCXQHJEIDP-ZDUSSCGKSA-N 456.992 4.087 0 40 JIAB Cc1ccc(NC(=O)c2ccc(Oc3ccc(F)cc3)cc2)cc1S(=O)(=O)N1CCOCC1 12853806 DIYNZYCVGZXPCC-UHFFFAOYSA-N 470.522 4.200 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCc2[nH]c3ccccc3c2C1 12890520 ONDOLSUWKKUXGR-NRFANRHFSA-N 454.368 4.270 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCCc2ccccc21 12911635 FQLBKAJVGMZSPY-UHFFFAOYSA-N 453.391 4.374 0 40 JIAB O=C1N[C@H](CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 12915712 MONSUOZKXGRTJX-FYYLOGMGSA-N 471.582 4.420 0 40 JIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCSc1ncc(C(F)(F)F)cc1Cl 12929331 ODGZSJZZCSDNRO-LBPRGKRZSA-N 461.893 4.277 0 40 JIAB CC(C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 13060920 KHJNAIKISVSNLW-UHFFFAOYSA-N 470.422 4.062 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13150835 VPSFAWSKIAKMOX-XMMPIXPASA-N 476.602 4.096 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1OC 13581491 RJEQGGYBSWUAKT-UHFFFAOYSA-N 452.576 4.245 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 13680438 UFAKLEVBWHNDIK-QGZVFWFLSA-N 499.416 4.269 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3)CC2=O)c1 16902746 WLUJDPGWQIDWQX-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 17307481 HVXCOSRWVZDHRK-UHFFFAOYSA-N 466.559 4.488 0 40 JIAB CC(=O)[C@@H]1N2c3ccccc3C=C[C@H]2[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 19809173 GNJRPCWABUPRFH-CBZDIVBHSA-N 452.485 4.388 0 40 JIAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868154 XCGURDROCSXZMN-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 21124552 XKJFSNKRFQJQGD-UHFFFAOYSA-N 476.282 4.465 0 40 JIAB 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4.267 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224104885 LCBBDRCBWQOJHP-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 224131567 LCMQVLQNDIVEEG-UHFFFAOYSA-N 488.993 4.402 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 224235468 RZXYOJYNSXZURM-QFIPXVFZSA-N 472.950 4.081 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)cc1 224356141 KTIXDUZSSWTGRY-UHFFFAOYSA-N 492.648 4.271 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)s1 225267499 AGDRAADHPZUJJU-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB CCOc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 245227375 KSQHHLSQJZVSDV-DVECYGJZSA-N 494.679 4.105 0 40 JIAB COc1ccc(CN(Cc2ccccc2OC)C(=O)COc2c(F)cccc2C(=O)O)cc1 257210841 BWJPUEGUFAIOGM-UHFFFAOYSA-N 453.466 4.149 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)c1 257247018 IXAPVYCEAIUZEC-UHFFFAOYSA-N 457.574 4.331 0 40 JIAB 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0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@H]21 408665868 QSFIGYBQQOTWEB-RKLBZIAJSA-N 480.520 4.337 0 40 JIAB O=C(c1cc2cc(NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc2s1)N1CCOCC1 408713173 MXXHCOIIEACTKL-UHFFFAOYSA-N 471.387 4.481 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OC(C)C)c(Br)c2)C1=O 409245369 RSKQHZRVYKPKBO-XDHOZWIPSA-N 486.366 4.330 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)c1ccc(Cl)cc1 409353791 RNQJWOJJOMIFRM-QPEQYQDCSA-N 473.675 4.457 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)NCC(=O)Nc3cccc4cccnc34)CC2)c2ccccc12 505692365 TUGBXQXZMXRLBQ-UHFFFAOYSA-N 496.567 4.004 0 40 JIAB CC(=O)NCCCOc1ccc(CN2CCC[C@@](O)(COc3cc(C)c(Cl)c(C)c3)C2)cc1 585279899 HAABQYAVJVWUQV-SANMLTNESA-N 475.029 4.268 0 40 JIAB Cc1ccc(-c2cnc(Nc3cc(C[C@@H]4COCCN(CCC(=O)O)C4)ccn3)s2)cc1 2037853937 FKFTXYJOHKZZJQ-IBGZPJMESA-N 452.580 4.223 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 662075 YMNZDBMPEZEREB-FQEVSTJZSA-N 452.576 4.079 0 40 JIAB O=C(NC1CCCC1)c1cc(Br)cc(Br)c1I 678732 ZONMRSBIEONGID-UHFFFAOYSA-N 472.946 4.489 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1c(OC)cc(OC)cc1OC 684567 TUNSGGKPEGXHGD-QFIPXVFZSA-N 468.535 4.121 0 40 JIAB CC[C@@H](C)N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1 1329341 UUSAOCIIZUWRSU-QGZVFWFLSA-N 468.616 4.036 0 40 JIAB CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(OC)c2OC)C1=O 1362305 IORFRQQPBSCKSG-QHCPKHFHSA-N 489.572 4.140 0 40 JIAB O=C(NCc1ccccc1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370886 PHHNVGKINBCKMD-UHFFFAOYSA-N 464.982 4.439 0 40 JIAB CCCOc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC 1744729 DMTUDZDMRCWAPE-VZUCSPMQSA-N 473.576 4.393 0 40 JIAB COc1cc([C@@H]2CC(=O)c3cnc(NC(=O)c4cccc(Cl)c4)nc3C2)cc(OC)c1OC 2435343 FGMCNVDPKMUKTB-AWEZNQCLSA-N 467.909 4.321 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1 3169384 JZFPBLINSYTRPK-UHFFFAOYSA-N 491.558 4.137 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OCc3c(C)noc3C)cc2)sc2c1CCC2 3412903 CKRVBNVVNHOMFV-UHFFFAOYSA-N 498.557 4.393 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc6c(c5)OCO6)c(=O)n42)c2ccccc2CC3)c1 3770257 OHZRXTLLBVFRDZ-IYVASWNSSA-N 494.572 4.056 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 5493603 BYVYBEQRTWCOBQ-OAHLLOKOSA-N 458.561 4.295 0 40 JIAB Cc1ccc2[nH]c(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2c1 6153536 VTZPLIHGYOLDNE-MRXNPFEDSA-N 458.609 4.165 0 40 JIAB COc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1S(=O)(=O)N(C)CCc1cccnc1 6162611 OJWGZHNBUWIAOD-UHFFFAOYSA-N 496.614 4.124 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(C)c(C)c(C)c2C(N)=O)cc1 8704914 QAOAYIHUYQOPFR-UHFFFAOYSA-N 478.574 4.097 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCCCOc2ccc(Cl)cc2)C(C)C)c1 8824979 PMPYPIOTKDBXMN-QFIPXVFZSA-N 462.974 4.087 0 40 JIAB Cc1ccccc1CC(=O)Nc1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 8847973 JYBXUTXQXAZYNJ-UHFFFAOYSA-N 454.530 4.226 0 40 JIAB CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)NC)cc1 8870921 LGKPENKANJCYSC-UHFFFAOYSA-N 453.442 4.082 0 40 JIAB O=c1/c(=C/c2cccnc2)sc2n1[C@@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 9009936 PAZFMCSORGMFAB-YMSBRDKKSA-N 455.970 4.367 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 9120506 MZEPEQWJJSBALE-UHFFFAOYSA-N 465.531 4.134 0 40 JIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cc3c2C1 9203728 KCBHINBCIQWWJS-OAHLLOKOSA-N 461.547 4.136 0 40 JIAB CCn1c(-c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 9281971 LWZOZYJBGVJDRA-OOXOYOSASA-N 457.621 4.267 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccc(OC)c2)cc1 9287950 JTDBMPOXBQHXQB-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB O=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9349531 JIUQGDCYFJATEF-MRXNPFEDSA-N 470.580 4.394 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)c3ccc(S(C)(=O)=O)cc3)nnc2-c2cccnc2)cc1 9353523 MYFJJQZHZQQGIG-UHFFFAOYSA-N 494.598 4.107 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4cc(F)ccc4F)C3=O)[C@H](c3ccco3)C2)cc1 9375961 VFMBBECVTQYXFQ-HFZDXXHNSA-N 492.482 4.011 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9377679 HJMYNGHONCDUHH-CSKARUKUSA-N 490.535 4.247 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@@H]3c2cccc(F)c2)cc1 9410349 JDBOUAIHWJDQBS-OAQYLSRUSA-N 488.475 4.364 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)cc1 9631020 QWFBUMWUQLULKM-FTJBHMTQSA-N 498.583 4.493 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)c1 9694963 WKYVGSASGLISSS-UHFFFAOYSA-N 496.994 4.100 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)s1 9721319 FIYQXYYHUPRAPX-SANMLTNESA-N 477.586 4.214 0 40 JIAB COc1ccccc1[C@@H](CNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl)N1CCCC1 9731532 UKUFGQLOWZNTLB-HXUWFJFHSA-N 464.957 4.020 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-n2cccc2)cc1 9738002 LXAXZGVGKXLDTO-UHFFFAOYSA-N 463.563 4.120 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)OCCCO2 9754165 TZJNGDYKENQSIC-QHCPKHFHSA-N 479.606 4.442 0 40 JIAB C[C@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)N[C@H]1CCCc2ccccc21 9884470 DVJALWFQXMQHCS-KSSFIOAISA-N 470.978 4.410 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c(C)c(C)sc32)c1 9937329 JNCDPLBHXZKVSE-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(Br)ccc21)c1ccc(Cl)cc1 9938713 WONDWTIKFYEIAQ-UHFFFAOYSA-N 469.722 4.451 0 40 JIAB CC(C)n1nccc1NC(=O)[C@@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9957839 CZGJHRDIEBRWHX-QGZVFWFLSA-N 491.621 4.157 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1 9959824 HVPNOEGNZZQISZ-UHFFFAOYSA-N 475.526 4.057 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 10008175 YQTAJARJCGMEIA-NVXWUHKLSA-N 455.407 4.413 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1cc(C)ccc1OC 10300024 RSWWBXSHZSKCJI-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@H]2CCCO2)c(C)c1 11747638 RNFMWMYTNXDOBR-JOCHJYFZSA-N 471.671 4.061 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)N1CCCCC1 12140576 OXWMBWYIPYFNMM-UHFFFAOYSA-N 455.527 4.004 0 40 JIAB O=C(O)[C@H](Cc1ccc(Br)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 12273707 RMPCFOVOKDOEQS-CVEARBPZSA-N 468.756 4.164 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)n3nc(-c4ccccc4)nc3c3c4c(sc32)CCCC4)c1 12389535 OLSPPYUWWVEYQU-UHFFFAOYSA-N 485.569 4.299 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 12593914 KENKYSKUCGLCEN-MRXNPFEDSA-N 458.547 4.407 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 12594958 IFVDMTAPDPJHNN-JOCHJYFZSA-N 473.554 4.074 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1)N1CCCC1 12604972 FWZAGTZIPZPTCU-RUZDIDTESA-N 493.629 4.371 0 40 JIAB Cc1ccccc1NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(N(C)C)cc1)C(=O)C(C)(C)O2 12645905 HGUHLSIOMRPCNL-UHFFFAOYSA-N 486.572 4.456 0 40 JIAB CCn1c(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)nnc1-c1cccc(Cl)c1 12791807 XEXNQAJATDYTAA-UHFFFAOYSA-N 485.013 4.087 0 40 JIAB CCN(C(=O)CSc1nc2ccc(Br)cc2c(=O)n1CCOC)c1ccc(F)cc1 12806217 PPTJILGXRBYEEZ-UHFFFAOYSA-N 494.386 4.090 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc(NCCc2ccc(OC)c(OC)c2)s1 12861919 HQJLUJXHVWWPGR-MRXNPFEDSA-N 450.630 4.093 0 40 JIAB Cc1ccc(-c2ccsc2C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 12873651 NCSHNGIGWCUTFP-UHFFFAOYSA-N 462.543 4.148 0 40 JIAB CCCN1CC(=O)N2C[C@H](c3ccc(Br)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874998 RCMAMXXFJKHDEP-KOSHJBKYSA-N 466.379 4.372 0 40 JIAB biogenic CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N[C@@H](C)[C@@H](O)c3ccc(O)cc3)c2c1C 13041328 MFUXEDDIQLCWCX-HRAATJIYSA-N 484.622 4.402 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1COc1ncnc2scc(-c3ccccc3)c12 13131283 GFOSDUKZFXXKQC-UHFFFAOYSA-N 455.517 4.154 0 40 JIAB CCOC(=O)[C@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@@H]12 13424882 MORNFWPEAYSCAK-ZRPOPLTLSA-N 453.579 4.055 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1cccs1 13506295 BSBMCCGXHJJWPX-HSZRJFAPSA-N 497.020 4.360 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3cccc(F)c3)nc3ccccc32)C1 13562493 NIISXDPMLZXIOD-IAGOWNOFSA-N 454.571 4.411 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCCc1cccc(C)c1)S(=O)(=O)c1ccccc1 13670376 LJIKMSSTOJBASU-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 14068584 GASWRMDXAJHJRO-UHFFFAOYSA-N 481.936 4.350 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1S(=O)(=O)N1CCOCC1 14291892 QWHMKSORIJPHSF-UHFFFAOYSA-N 484.599 4.120 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)CCc2ccc3c(c2)OCO3)c1 14701892 ZNVHACRNQIIFNX-UHFFFAOYSA-N 487.622 4.007 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)ccc2N1 16681133 VONMATBZHSDBTH-UHFFFAOYSA-N 484.537 4.192 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)c(OC)c1 16944774 MALMLMSBAYOCBM-UHFFFAOYSA-N 480.524 4.457 0 40 JIAB COc1ccc(C)cc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1 17026236 XPLKRDAHQWMNHJ-UHFFFAOYSA-N 463.481 4.443 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)c1cccc(F)c1 18016922 YAWGAAQTEJLRJI-QDEBQFNMSA-N 467.566 4.271 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 19165941 FJAFTWXCHGHILW-HXUWFJFHSA-N 481.622 4.075 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1 19869071 DNIMNBSIIUTTAM-UHFFFAOYSA-N 485.968 4.004 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2)cc1Cl 20006076 CDEDBEQHVKBVEO-NRFANRHFSA-N 458.967 4.185 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 20452700 IHJJPVWZKWKOEH-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCc1nn2c(=O)cc(COc3ccc(-c4nc(=O)c5c6c(sc5[nH]4)CCCC6)cc3)nc2s1 20858737 YGDYZSJPICSOIB-UHFFFAOYSA-N 491.598 4.136 0 40 JIAB COc1cc(CN(C)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)ccc1OCc1ccccc1 23818129 DWCLCUMWKCMRIH-AFMDSPMNSA-N 451.567 4.164 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1C(=O)N1CCCCC1 24607885 GWAJMYZKPASQNI-UHFFFAOYSA-N 493.560 4.266 0 40 JIAB C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 24978881 ZFDAOXHFWKUFHM-FQEVSTJZSA-N 466.029 4.039 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(F)cc3Cl)N(Cc3ccc(Cl)cc3)[C@H]2C1 32508654 GXWKVTVVDVHLKR-ROUUACIJSA-N 459.395 4.403 0 40 JIAB Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1cccc(Cl)c1 32622082 DATLXUWLTGVRBO-HSZRJFAPSA-N 466.965 4.331 0 40 JIAB CCOc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087600 XKHOESWGXSFKRB-UHFFFAOYSA-N 485.631 4.457 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 33636281 HUDOFILPPWUEGT-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 33745089 XKOWCQWCKTXDPF-UHFFFAOYSA-N 454.552 4.173 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(c1ccccc1)c1ccccc1 34931653 YAFOIEIVIAJBCG-MRXNPFEDSA-N 473.392 4.022 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2OCc2cc(=O)n3oc(C)cc3n2)cc1 35378638 CXHCUHQVJNGHBM-UHFFFAOYSA-N 467.909 4.408 0 40 JIAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3ccc(CC)cc3)c(=O)c3ccccc32)n1 38487286 AUHZFJOQSREGNC-UHFFFAOYSA-N 468.513 4.212 0 40 JIAB Cc1oncc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc(CCC(=O)O)cc2)c(C(F)(F)F)c1 40155185 UNQAOQFEOYOHTI-UHFFFAOYSA-N 497.451 4.072 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3)[nH]c(=O)c21 40399315 QFEVDYVANOJEQL-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399374 LGIYLLWXZWODCP-KRWDZBQOSA-N 451.914 4.355 0 40 JIAB O=C(CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12)Nc1cccc(Cl)c1 46047948 ODMWUYMUTOVDOI-UHFFFAOYSA-N 490.770 4.027 0 40 JIAB C[C@@H](c1nc(N)nc(N(C)C)n1)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 57289964 GMVAYHSCRHEJGZ-INIZCTEOSA-N 462.989 4.219 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)N[C@@H](c4nc(-c5cccnc5)no4)C(C)C)CC3)c2c1C 62620505 OUTLVRJLKFRSHV-HXUWFJFHSA-N 491.621 4.483 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64137019 FBHMUIYEZZZGEI-IRYIGKPUSA-N 471.985 4.476 0 40 JIAB COc1ccc([C@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)c2ccccc2)cc1 72283144 RVHKBXTZRAIAER-RUZDIDTESA-N 492.597 4.256 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)c2cc1C(C)C 89608978 AVVPCOCKGYCMHE-UHFFFAOYSA-N 476.545 4.010 0 40 JIAB O=C(OCC(=O)c1ccccc1F)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 89861098 LGZCMHNEKSTKJN-UHFFFAOYSA-N 453.491 4.007 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 96221707 CXORHCSVIGDORS-QHCPKHFHSA-N 458.514 4.344 0 40 JIAB biogenic O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1I 102722896 GZHXOGAEXSANMA-QHAWAJNXSA-N 496.304 4.342 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 138792541 GFYTYKVIAOSIQX-CQSZACIVSA-N 479.758 4.200 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 222919523 NFNNDUBFGSZDFQ-KRWDZBQOSA-N 480.999 4.050 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)s1 222931831 MWMIQSIELKOYCO-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223027645 ULKPYHXQJULSPW-SFHVURJKSA-N 458.624 4.269 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 223112915 LAEIZKVRGJHTKK-DEOSSOPVSA-N 490.069 4.036 0 40 JIAB CN(c1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1)S(=O)(=O)c1ccccc1 223595694 RNPALKJBWPRMKH-UHFFFAOYSA-N 460.555 4.474 0 40 JIAB CCOc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCC(=O)OC)cc1 223732892 CLOPRSKSOVXOQL-BJKOFHAPSA-N 464.591 4.197 0 40 JIAB CC(C)Sc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 224405364 GIJLUYBYVSWKBD-SECBINFHSA-N 469.441 4.139 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 224611152 RLLFDBVFWYSLHB-SANMLTNESA-N 478.564 4.379 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c1C 224769839 CXJCMJLYCWHCKW-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CSc1cccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 224804353 CIDFYPYCVNCOOV-UHFFFAOYSA-N 478.680 4.447 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 224871506 WFTDDMOKFJNRDS-NSHDSACASA-N 466.865 4.040 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225098324 RASFXZVUKCERCY-HXUWFJFHSA-N 494.373 4.004 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 225260415 COXODQNUZCXJRJ-MRXNPFEDSA-N 465.363 4.301 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1)c1ccc(OC)c(C)c1 225630899 FJVZDRXYRMXRFS-HXUWFJFHSA-N 462.637 4.391 0 40 JIAB CS(=O)(=O)N(CC(=O)N1CCc2cc(Br)ccc21)Cc1ccc(Cl)c(Cl)c1 226063017 XOUQDQFVRDECSB-UHFFFAOYSA-N 492.222 4.107 0 40 JIAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)n1 257222741 DUNIIJKPZJNMQY-IBGZPJMESA-N 452.518 4.449 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4ccc(C)cc4OC)C3)o2)cc1 257264150 LTCZEBIAHKBFGH-HXUWFJFHSA-N 450.535 4.376 0 40 JIAB O=C(O)CN(Cc1ccc(Br)cc1F)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 257312505 UOHBQPKJIXSPPV-UHFFFAOYSA-N 488.235 4.070 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 260721031 VTPJBQQDPGERRS-ZWKOTPCHSA-N 482.654 4.307 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1C 260743413 PMGNYRYTKSEMRN-MJGOQNOKSA-N 465.015 4.325 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)sc2c1CCC2 408601997 BJRJBOWJRMIYJH-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408615158 MRTWTYGLPWESMS-SFHVURJKSA-N 477.948 4.270 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409054845 OCMBGFCHKXTLLH-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409122161 YDVLDWFONWSULT-UHFFFAOYSA-N 458.967 4.187 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc(Br)ccc1O 409412131 RVINNTLVFWEOGH-UHFFFAOYSA-N 463.357 4.173 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NCc5cccnc5)cc43)CC2)c1 585113256 WNVPUDVADOLAEM-AREMUKBSSA-N 482.584 4.217 0 40 JIAB Cc1nc(C)c(CC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)s1 643566747 YFMHLRXEWNCPBG-UHFFFAOYSA-N 469.651 4.223 0 40 JIAB O=C(c1ccc2ncccc2c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579146 UTSDCMDHDUANMG-UHFFFAOYSA-N 487.600 4.155 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cc2ccccc2)Cc2ccccc21 643580405 WZISRBRKYJEBHH-UHFFFAOYSA-N 470.617 4.302 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3)nc3c(c2=O)SCC3)cc1 755473 UBDXULMQWUZNHH-UHFFFAOYSA-N 469.588 4.019 0 40 JIAB O=C(CSc1nnc(COc2cccc3cccnc23)n1C[C@@H]1CCCO1)Nc1ccccc1F 904985 UDIQOKUWPNWIIO-SFHVURJKSA-N 493.564 4.454 0 40 JIAB CO[C@@]12CC[C@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5 2004721 RMRJXGBAOAMLHD-DKESKJCNSA-N 467.650 4.414 0 40 JIAB in-vitro CCN(CC)C(=O)/C(=C/c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1)NC(=O)c1ccccc1 2266871 HAMDKHVRVRXBBY-PLRJNAJWSA-N 492.597 4.402 0 40 JIAB CCn1ncc(-c2ccnc(SCC(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)n2)c1C 2809538 GJZKHLNWCBSSON-UHFFFAOYSA-N 485.976 4.437 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCOCC1 4106852 MOPRBZRCLVYDRX-XKZIYDEJSA-N 495.988 4.390 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6136137 FCDSJQGXQJKLKX-UHFFFAOYSA-N 491.525 4.036 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C(=S)N1C[C@@H]1CCCO1 8438458 TYFOBHHIWPLBDE-AQKFKSFVSA-N 451.979 4.444 0 40 JIAB C[C@@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NCc1ccc2c(c1)OCO2 8719155 ZGWAHAYHINGOEB-GFCCVEGCSA-N 460.353 4.365 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(NC(=O)C(C)C)cc1 8831417 SFZSCUDAHUAPMW-UHFFFAOYSA-N 464.385 4.487 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(C)ccc3OC)cs2)cc1 8851607 AYKWNKUKXPUVDM-UHFFFAOYSA-N 457.577 4.381 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)C[C@@H](C)O1 8988484 YBVQLLXOECECHF-WOJBJXKFSA-N 464.587 4.004 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1ccc(OC(C)C)cc1 9058883 KEDISMHCWGMKFE-QHCPKHFHSA-N 450.535 4.086 0 40 JIAB NC(=O)[C@@H]1CN(C(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)c2ccccc2O1 9171116 UFPCCMXDAOBCQJ-QHCPKHFHSA-N 471.538 4.424 0 40 JIAB COc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3c2cnn3C)cc1Cl 9212252 OBFQJVGXMPSEPV-UHFFFAOYSA-N 467.936 4.235 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccc(OC)c2)cc1 9287948 JTDBMPOXBQHXQB-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)O[C@H]1CCOC1=O 9465440 VQFVPALDBGUBRI-BLRBJFNZSA-N 453.292 4.174 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)n2)cc1 9499998 LCAHRYUIAIYNSY-UHFFFAOYSA-N 493.614 4.336 0 40 JIAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccc(Cl)c(Cl)c1 9714609 DMKVVTWKHKDBEH-UHFFFAOYSA-N 465.362 4.088 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2cccc(C)c21 9753096 RSMHXTBKRCGNTP-SANMLTNESA-N 491.544 4.061 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3ccccc32)cc1 9856953 CLSKTVFSCJONRU-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)nnc1-c1ccc(F)cc1 9861633 ATRCAZPUKZLQGG-UHFFFAOYSA-N 475.549 4.282 0 40 JIAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9883382 NEANYHMMWGUNGP-VIFPVBQESA-N 466.510 4.417 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C)cc1 9973844 JWLDHQCZJQNBMV-GOTSBHOMSA-N 475.497 4.086 0 40 JIAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 10420173 WVFMMFQQLXJDDY-AFNSFWMCSA-N 455.624 4.170 0 40 JIAB Cc1cccc2c1N(C(=O)C1CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC1)CCC2 10971523 CAPJDEIZDLVXNJ-UHFFFAOYSA-N 466.525 4.394 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)cc1 11726571 YUJQFBASXSGZQB-HNNXBMFYSA-N 453.589 4.068 0 40 JIAB COc1cccc2c(C)cc3nnc(SCC(=O)Nc4nc(C)c(C(=O)OC(C)C)s4)n3c12 11903268 MTMAASXHWLCGRS-UHFFFAOYSA-N 485.591 4.260 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Nc2ccccc2F)n1 11916998 GBOFKCVOCMUZCH-UHFFFAOYSA-N 480.521 4.071 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11997232 IQMGLLIHTUESQX-QHCPKHFHSA-N 493.629 4.013 0 40 JIAB COc1cc(OC)cc([C@H](NC(=O)/C=C/c2ccccc2Br)c2nccn2C)c1 12507670 ZPQCJLJDKZUNHC-SHBDEGQCSA-N 456.340 4.119 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)c1 12799043 DDEUBOPSJBSGET-UHFFFAOYSA-N 481.043 4.162 0 40 JIAB O=C(CN1C(=O)CCOc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12805833 MJWJDAWHRXHVBO-UHFFFAOYSA-N 470.504 4.110 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(OC(F)(F)F)cc1 12808669 CHMFISQYSKSQKN-UHFFFAOYSA-N 458.392 4.496 0 40 JIAB Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c1 12935024 LCRDWOQNGGLFEF-UHFFFAOYSA-N 475.511 4.068 0 40 JIAB CCOc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)C(C)C)cc1OCC 13000194 BZYZYROTEPHSBH-CVDCTZTESA-N 494.679 4.460 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nc2ccccc2c1=O 13057724 VWECLGRTBUJHQW-AOIWGVFYSA-N 451.592 4.427 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)cc1 13503767 YEAHGMJLXQQHGD-VWLOTQADSA-N 462.598 4.107 0 40 JIAB Fc1ccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3Cc3ccco3)CC2)cc1 13505057 PCOVLMXUQNFQMI-QFIPXVFZSA-N 452.921 4.019 0 40 JIAB COc1cc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc(OC)c1 13751835 CDJHUVJQDNKCTO-UHFFFAOYSA-N 456.549 4.396 0 40 JIAB CC(C)(C)c1cc(CCC(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)cc(C(C)(C)C)c1O 14188905 SBUAMIGXDMWOQS-FQEVSTJZSA-N 458.643 4.017 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)no1 14662595 SIWWVYOMTYEDAB-SECBINFHSA-N 466.279 4.463 0 40 JIAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O 14670169 HBRARLVUFBOXQA-UHFFFAOYSA-N 475.549 4.030 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)no1 14910840 SOPPGYHKPZDVDQ-LLVKDONJSA-N 452.508 4.392 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C 15911512 XINKCBJKNYHVBI-KUHUBIRLSA-N 484.936 4.001 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCC[C@@H](C(F)(F)F)C1 15924970 SRUYRLYXIAHAOC-DOMZBBRYSA-N 467.351 4.102 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc(Cl)c1Cl 16248353 XCLXZDAIEQCMMF-UHFFFAOYSA-N 470.147 4.300 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)c2C)no1 17132453 IXDVEPDZJBFUQB-UHFFFAOYSA-N 450.470 4.372 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19569166 ZUXFWZKSPUWNRH-SANMLTNESA-N 483.620 4.158 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccc(NC(C)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936117 MPONLTIKAQZCEX-XMMPIXPASA-N 481.574 4.044 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccccc3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 19940170 MKMIZXGUVCUGHK-UHFFFAOYSA-N 477.611 4.419 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 20112211 JAUVEHPQUBCNEH-UHFFFAOYSA-N 458.967 4.494 0 40 JIAB CC[C@@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(OC)cc1 20490159 RHVGLJADQJXXAI-OAQYLSRUSA-N 454.523 4.278 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)NCCOc1ccccc1 20530001 LOFDBDGZRKYNPX-UHFFFAOYSA-N 465.962 4.326 0 40 JIAB Cc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccc(C)c(C)c3)nc2s1 20582793 LKYDBQPFFVXZFA-UHFFFAOYSA-N 466.588 4.386 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786696 CDGUUPALMMFESM-LJQANCHMSA-N 474.966 4.223 0 40 JIAB COc1cc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc(OC)c1 21935976 QNNYCKRJTVNWCS-VBKZILBWSA-N 466.563 4.079 0 40 JIAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 22019133 LPURRTCLMHKFPT-UHFFFAOYSA-N 478.478 4.311 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2)cc1C 22268238 QLGQQGOPVHPTBG-HSZRJFAPSA-N 452.576 4.230 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccc(C)cc1 22430644 KPEGGCSUOZHKKT-UHFFFAOYSA-N 488.613 4.255 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)CC2)cc1 22708498 DDGHLMRUGHFNKX-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 22917440 JTQYHFBUVALQHG-UHFFFAOYSA-N 484.644 4.074 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 22918940 QFJTUYAQPNJIMZ-HXUWFJFHSA-N 463.651 4.431 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 22920841 FBLYJVKTJDEHJQ-NDEPHWFRSA-N 468.601 4.191 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c1 23038263 ZPTMKRGWYQBCGM-UHFFFAOYSA-N 476.529 4.377 0 40 JIAB CCOc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)ccc1OC(F)F 23738639 DJADJHGZTNHOQH-WJDWOHSUSA-N 450.488 4.233 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cn1nc(-c3ccc(F)cc3)oc1=O)CC2 23957247 GZUSXPGDNUIPCK-DEOSSOPVSA-N 461.493 4.265 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 23989314 RYVXPIGEOGJCFU-IBGZPJMESA-N 492.626 4.310 0 40 JIAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 26116624 WNWDJBZRXNBETG-UHFFFAOYSA-N 483.011 4.275 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)sc2nc(-c3cccs3)nn12 26841956 DGWMGCHCKGLNIY-ZHZULCJRSA-N 453.552 4.280 0 40 JIAB O=C([C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1)N1CCCCC1 32741955 RCYFFDDWIFQFJO-SFHVURJKSA-N 463.485 4.407 0 40 JIAB O=C(NCCSC(F)(F)F)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 32936069 HYOARNZVJYFDDH-UHFFFAOYSA-N 472.432 4.489 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2CC)c1 33400830 FUPMKMZOHQPYBF-KRWDZBQOSA-N 495.605 4.005 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2OCc2cc(=O)n3oc(C)cc3n2)c(C)c1 35378633 RBXRWXGLBNENLY-UHFFFAOYSA-N 467.909 4.463 0 40 JIAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 44850550 CRBSYOIPPZIOMG-UHFFFAOYSA-N 468.600 4.252 0 40 JIAB CCCc1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(c5ncccn5)CC4)cc3)cc2c1 57712607 QEHIOXDXNGINDK-UHFFFAOYSA-N 454.578 4.209 0 40 JIAB O=C(COc1cccc(OCC(F)(F)F)c1)Nc1ccc(I)cc1 65567127 IDTUYYUTGOPTSJ-UHFFFAOYSA-N 451.182 4.250 0 40 JIAB CCc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ncn3n2)cc1 67208777 XQAGMFRVFCVQQE-UHFFFAOYSA-N 475.858 4.431 0 40 JIAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)C1 69615356 LXNKZTMENONOPL-QYAIIROKSA-N 495.689 4.247 0 40 JIAB COc1ccc2nc(NC(=O)c3cc(=O)c(OCc4ccccc4Cl)cn3C)sc2c1 71285964 ZBIXTCWLXNPTRM-UHFFFAOYSA-N 455.923 4.488 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2cccs2)C1 72314382 HCHXLCHHOZZYKT-FQEVSTJZSA-N 475.617 4.050 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2ccn(-c3cccc(Cl)c3)c2=O)sc2c1CCCC2 96191811 KOTUCUGQXMYZHR-UHFFFAOYSA-N 459.955 4.048 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 103008289 FVFJFGYYZOBLJG-YOBWXGAGSA-N 487.559 4.379 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223567476 MYPRUNYIWBNUGR-SANMLTNESA-N 480.992 4.424 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(Cl)c2)cc1NC(=O)C(C)C 224189852 XXTGOXZLTAQVSU-UHFFFAOYSA-N 457.017 4.322 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 224679819 AHXDSHALDLWLOO-UHFFFAOYSA-N 497.455 4.143 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)ccc21 225139636 ZHXRRJUBTWGMDY-UHFFFAOYSA-N 487.525 4.067 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(I)c1)c1ccc(OC)c(C)c1 225499747 TXZOAKQYYRBNAM-MRXNPFEDSA-N 475.348 4.046 0 40 JIAB COc1ccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225749116 OSBSIMMSXOOQHE-UHFFFAOYSA-N 468.600 4.031 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@@H](Cc4ccc5[nH]ncc5c4)C3)c2)nc(C)n1 257219852 DIMAKARTWXOTQV-FQEVSTJZSA-N 456.550 4.045 0 40 JIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)CCCNc2ncccn2)n1 257311123 UICCQKBGQSTGBG-NRFANRHFSA-N 463.561 4.085 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 260761987 FSLNDJKNCOCYSL-XMSQKQJNSA-N 474.623 4.439 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1 260808265 IENQPXMBAWIZPA-PXNSSMCTSA-N 490.622 4.057 0 40 JIAB COC(=O)c1cccc(Cn2cc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)c3ccccc32)c1 408542111 HECRSFVKEFVKMU-WSDLNYQXSA-N 492.553 4.464 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc4ccccc34)c(OC)c2)C1=O 408547899 APROETQLMPCXMJ-RGVLZGJSSA-N 480.904 4.147 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(OC)cc1Cl 408597490 WZBZIDYILQWDDC-UHFFFAOYSA-N 494.928 4.315 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408600399 ASFCAXAJJXSREQ-LLVKDONJSA-N 450.866 4.063 0 40 JIAB CCn1c(S/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)C(=O)O)nnc1-c1ccc(Cl)cc1 408632869 KUNUJHWDQMVYIP-PDGQHHTCSA-N 469.954 4.027 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(C)c2C)C1 408650083 AMYYODKVZATMNM-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(F)cc1 408779622 ZNCMKPNLVXKFSR-JZVSFUAJSA-N 491.371 4.244 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 409162796 HYAYWJQKLWGHTF-YYLUKMIBSA-N 484.530 4.276 0 40 JIAB CC(C)N1C(=O)/C(=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c2ccccc21 409220253 ZZKWXZRHDFWJNL-VHEBQXMUSA-N 473.913 4.279 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(F)cc2)C1=O 409234059 YIQHNFZHENJARW-HZHRSRAPSA-N 473.504 4.499 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2CC)c1 409350147 STRVDDGYIAUJOD-UHFFFAOYSA-N 484.578 4.183 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1Cl 409389005 ADZHADXIPRQLQL-NVMNQCDNSA-N 477.369 4.322 0 40 JIAB CC(C)c1noc(-c2ccc(NC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)cc2)n1 590231958 KGUHPOSQXZHDTA-UHFFFAOYSA-N 473.510 4.490 0 40 JIAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccc(F)cc4Cl)CCO3)n2)s1 643550845 PEVGHODYTNYWRO-MRXNPFEDSA-N 468.963 4.145 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(Cn3cc(C)cn3)o2)Cc2ccc(F)cc21 643558152 KDALIBASHDDMIX-UHFFFAOYSA-N 495.599 4.081 0 40 JIAB CCN1CCCCN(C(=O)c2cc(C)on2)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643560890 GOPIQAVDJCPLFN-JOCHJYFZSA-N 461.562 4.371 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC[C@@H]3CCCO3)Cc3ccccc31)N2CC 643578248 UCABYDDNTZTMON-SGNDLWITSA-N 455.643 4.364 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C[C@@H](c1cccc3ccccc13)n1cccc1)[C@@H](C(N)=O)C2 1565519079 NEQDRRWRDDBTKO-LOSJGSFVSA-N 483.568 4.077 0 40 JIAB biogenic Cc1cc(Cl)ccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 665665 WYBPYPTVWZKWOS-UHFFFAOYSA-N 490.940 4.393 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc(OC)c1OC 874140 BELOHRLSKULPDZ-UHFFFAOYSA-N 482.484 4.258 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 924090 AMSVGEDODATCIH-UHFFFAOYSA-N 494.544 4.138 0 40 JIAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1C1CCCC1 926949 ALGHTMSQPIFEME-UHFFFAOYSA-N 472.593 4.458 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)cc1 2388936 YLPWXWUFPZTFON-UHFFFAOYSA-N 456.637 4.451 0 40 JIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 2690143 JTTODIJQNQRUKH-UHFFFAOYSA-N 498.535 4.268 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 2723449 CCMCCVBGKOGEKC-UHFFFAOYSA-N 480.521 4.339 0 40 JIAB CC1(C)CC(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)CC(C)(C)N1 3214342 UJRINFLVLIKSAB-UHFFFAOYSA-N 450.004 4.180 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)c(Cl)c1 3325732 OORLRCGBQXYNGU-KPKJPENVSA-N 494.972 4.239 0 40 JIAB Cc1cc(=O)oc2cc(OC(=O)C3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)ccc12 3352580 YGPLVMMGEDAFOI-UHFFFAOYSA-N 495.475 4.127 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 3357042 DMURPMZZBKSWAM-MRXNPFEDSA-N 491.544 4.110 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 3404770 LDSUSNYREWPUEK-HSZRJFAPSA-N 481.556 4.470 0 40 JIAB CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@H](CC)C(=O)N32)ccc1OC(C)=O 3636750 XZRJBLGWCLCPGQ-CTNGQTDRSA-N 474.579 4.249 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2)CC1 4109529 YTXGAYSCRIHGII-UHFFFAOYSA-N 489.439 4.025 0 40 JIAB CCCCc1c(O)nc(SCC(=O)Nc2ccccc2OC)n(-c2ccccc2OC)c1=O 8694356 UZXDJPJOPQYWTN-UHFFFAOYSA-N 469.563 4.029 0 40 JIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nnc(N3CCCC3)n2Cc2ccco2)cc1 8723874 AFTNUVNNRQANFA-QGZVFWFLSA-N 467.595 4.478 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 8995231 WJFDYHCMZSJAEH-UHFFFAOYSA-N 458.562 4.075 0 40 JIAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2=O)c1 9016189 GZMDOUAVYKRLKK-UHFFFAOYSA-N 490.007 4.231 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 9086424 YCDGLORPLHEYGV-KPARNRDPSA-N 464.521 4.257 0 40 JIAB CCCN(C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)[C@@H]1CCS(=O)(=O)C1 9099353 GLUCVTCIMAZCOE-CQSZACIVSA-N 481.690 4.385 0 40 JIAB Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)s1 9126299 CHHXMXNOIPQRKO-UHFFFAOYSA-N 464.591 4.074 0 40 JIAB O=C1c2ccccc2C(=O)N1CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 9284405 YBWOQGKQSXDEJI-UHFFFAOYSA-N 492.354 4.494 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(OC)cc1)c1ccc(Cl)cc1 9320711 CLJUHRWWMDHKRJ-UHFFFAOYSA-N 494.978 4.031 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCN(c4ccccc4)CC3)ccc2c(=O)c1-c1ccccc1 9322875 FNESGBQFDKOOST-UHFFFAOYSA-N 454.526 4.496 0 40 JIAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCC(=O)OCC(=O)Nc3cc(C)on3)cc2)c1 9525802 ATUGPKUTJSWKCG-UHFFFAOYSA-N 451.479 4.293 0 40 JIAB O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(Cl)c1Cl 9569631 JZDVSRDRDOZOHQ-UHFFFAOYSA-N 465.362 4.088 0 40 JIAB COc1ccc(CN(C)C[C@@H](O)COC(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 9585685 IMVTXWGTGSCGQI-HSZRJFAPSA-N 451.563 4.311 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(C(=O)OCC)C2 9639356 AHQZTCBIWZCWDI-UHFFFAOYSA-N 459.549 4.301 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 9671930 GYEGGIXYKIMPGA-UHFFFAOYSA-N 462.531 4.479 0 40 JIAB CCCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nc2cc(S(N)(=O)=O)ccc21 9754634 KUOWEVOLQMCDEO-UHFFFAOYSA-N 488.635 4.266 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N(C)Cc5ccco5)cc4)ccc1c23 10131263 DZCNLMFQILIECE-UHFFFAOYSA-N 489.553 4.486 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)ccc1OCCC(C)C 11916933 GXOFOAFQWOOFEO-DEOSSOPVSA-N 465.546 4.463 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996860 VBQIZRIOLWLEFW-KRWDZBQOSA-N 479.480 4.189 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N(C)CC(=O)Nc3ccccc3Cl)c(=O)c12 12568982 CGFJATPIKSDZRD-UHFFFAOYSA-N 480.977 4.184 0 40 JIAB CC1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)NC4CC4)ccc3Br)cc2)CC1 12593972 FKQXQBRGYFLVIB-UHFFFAOYSA-N 492.439 4.378 0 40 JIAB O=S(=O)(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)c1ccc2c(c1)OCCCO2 12698236 ZBJFACGEQCSUHX-UHFFFAOYSA-N 475.570 4.238 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1 12771478 BGQVNWADOPMHIC-JOCHJYFZSA-N 455.917 4.008 0 40 JIAB O[C@H](COc1ccc(Oc2ccccc2)cc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 12781590 YAVRWLZVYQOMQG-FQEVSTJZSA-N 473.495 4.455 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1 12812413 IFAUDBMTBZRGHU-UHFFFAOYSA-N 460.303 4.408 0 40 JIAB Cc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1 12900728 STZPDTCNNPWSBI-UHFFFAOYSA-N 472.626 4.406 0 40 JIAB Cc1cc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(C)noc3n2)c(C)s1 12917973 JWFDCBNNEGNWDN-UHFFFAOYSA-N 470.576 4.379 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N(Cc1ccc(F)cc1)C1CC1 12938845 BTENRSCSTBQHIF-UHFFFAOYSA-N 468.953 4.210 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1OC 12975977 HZCVXNYCUZETCC-MRXNPFEDSA-N 473.591 4.273 0 40 JIAB COc1cc(CCC(=O)OCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc(OC)c1OC 13068500 IJVPMPYGRWDGCK-UHFFFAOYSA-N 495.576 4.310 0 40 JIAB C[C@H](Sc1nnc(-c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1)C(=O)Nc1ccc(F)cc1 13100533 WHPJHMKELRJXCJ-AWEZNQCLSA-N 479.537 4.431 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F 13112754 HSAYOXCWAOPZDG-UHFFFAOYSA-N 493.511 4.308 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3sccc3c2=O)[C@@H](C)Cc2cccs2)cc1 13121457 IHMOQJKSVPVBHI-INIZCTEOSA-N 453.589 4.188 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13494598 HLPICABRBRCOJO-HXUWFJFHSA-N 466.586 4.284 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)CNC(=O)c2cccs2)o1 13506031 OCKQOCMRKRCTRZ-RUZDIDTESA-N 493.629 4.251 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)o1 13507502 BZXXIMSBLDUTSD-VWLOTQADSA-N 493.560 4.143 0 40 JIAB COc1ccc(-c2c(C)oc3cc(OCCN4C[C@H](C)O[C@H](C)C4)ccc3c2=O)cc1OC 13608417 XGQKZHBKASZTJW-CALCHBBNSA-N 453.535 4.274 0 40 JIAB biogenic CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1 13669141 AEDBGNTYEVJLJY-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB COc1ccc(C(=O)c2oc3ccc(NC(=O)Cn4cnc5ccccc5c4=O)cc3c2C)cc1 13722540 UBQIMAKRPGHKAH-UHFFFAOYSA-N 467.481 4.329 0 40 JIAB Cc1cccc(OCC(=O)Nc2nnc(-c3ccccc3I)s2)c1 13785864 ORVJIPVYYQDTAH-UHFFFAOYSA-N 451.289 4.136 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)c2Cl)cc1 15638912 AUJLQTLRTBTOKC-IBGZPJMESA-N 466.969 4.363 0 40 JIAB COc1ccc(CNC(=O)C[C@@H]2CCNC[C@@H]2Cc2cc(CSc3ccccc3)on2)cc1OC 15673521 ZKVWFJFGVPQZGK-SFTDATJTSA-N 495.645 4.459 0 40 JIAB biogenic,in-vitro Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCOCC2)cc1 15859633 DSLPGECMJLKJBN-OAQYLSRUSA-N 470.367 4.216 0 40 JIAB COc1cc(C2C(C(=O)OC(C)(C)C)=C(C)NC(C)=C2C(=O)OC(C)(C)C)cc(OC)c1O 19597566 FOGZPLPFYNRJGY-UHFFFAOYSA-N 461.555 4.328 0 40 JIAB CCC[C@H](O)c1cc2c(cc1NC(=O)c1ccccc1I)OCCO2 20096372 OZMWCIYDNDNEIY-INIZCTEOSA-N 453.276 4.148 0 40 JIAB Cc1cccc(N2CCN(c3nccnc3SCC(=O)NCc3ccccc3Cl)CC2)c1C 21657109 VZOOXMNHOUSCRT-UHFFFAOYSA-N 482.053 4.482 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 22231435 FWEDEXJSRRSWKI-VWLOTQADSA-N 464.587 4.225 0 40 JIAB COc1cc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(N(C)S(C)(=O)=O)cc1OC 22251286 DHXJPVHVOPITNX-UHFFFAOYSA-N 467.758 4.312 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22627267 PIGMGSQPHVHDAL-LJQANCHMSA-N 459.497 4.134 0 40 JIAB Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2cc(-c3ccccc3)sc2c1=O 23127037 GFZBIVYGMCNTSP-UHFFFAOYSA-N 465.556 4.164 0 40 JIAB Cc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1C 23242900 DUJZXSVCJUIPOR-FQEVSTJZSA-N 465.619 4.099 0 40 JIAB Cc1cc2nc(CCN3CCOCC3)n(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2cc1C 26439913 BMQZVVNWOMHPAM-UHFFFAOYSA-N 455.624 4.062 0 40 JIAB Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)CCN1C(=O)CSc2ccccc21 32740803 PFOHHSVGGXDMRK-UHFFFAOYSA-N 459.984 4.087 0 40 JIAB COc1ccc(-c2csc(-c3cc(NC(=O)COc4ccccc4F)n(C)n3)n2)cc1OC 35683132 RXCFTCGTMCOOJO-UHFFFAOYSA-N 468.510 4.384 0 40 JIAB Cc1sc2ncn(CCC(=O)N(Cc3ccc4c(c3)OCO4)C3CCCC3)c(=O)c2c1C 40040023 WAPYLRKIRFLJPS-UHFFFAOYSA-N 453.564 4.165 0 40 JIAB COc1ccc(CNC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCC3)cc1OC 40149012 VESKJNILVPPYKT-UHFFFAOYSA-N 451.548 4.221 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccccc3n2)s1 41086097 ZMYOKTGLIAXDDX-UHFFFAOYSA-N 458.956 4.444 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)CC2CC2)sc(C(=O)Nc2ccc(C)cc2C)c1C 48345886 SHHCPMPVCJJRTB-UHFFFAOYSA-N 457.596 4.383 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(Cl)c3)c2=O)c1 57492355 CMSXVNZFPQLQHR-UHFFFAOYSA-N 453.951 4.147 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccccc1 57584853 TXIIRRBCPNJBPK-AREMUKBSSA-N 464.573 4.483 0 40 JIAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642330 RSCUBPRZNNHWBX-DEOSSOPVSA-N 474.609 4.240 0 40 JIAB COc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2Br)cc1 59502347 YKJPCMVSYKLBPH-UHFFFAOYSA-N 465.303 4.358 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)CC1 67262893 PNWMQPCKAVVVRW-UHFFFAOYSA-N 488.979 4.344 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1cccc(Cl)c1 67318147 IMLPMSNDWYOIBU-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB CCOCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Br)ccc21 100873384 YIQMFNYQBMBEIZ-LNVKXUELSA-N 495.395 4.269 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCOCC1 101406226 OHHFAOGNURIIFF-UHFFFAOYSA-N 453.955 4.020 0 40 JIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C1)[C@@H]1CC[C@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O 123193298 FDUDUOISJCKURU-VSRJTPGHSA-N 478.626 4.185 0 40 JIAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 136291809 WENNXORDXYGDTP-HXGMSIKVSA-N 490.725 4.437 0 40 JIAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218665279 KVMGRNUONWAVAG-LQWHRVPQSA-N 471.406 4.155 0 40 JIAB Cc1cccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1C 222675770 ZMKQOLJUHSDXSK-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1NC(=O)C(C)C 222786974 FDDHDNBAEMNEAP-UHFFFAOYSA-N 463.625 4.332 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 223747097 BFPNQFLOUASTEI-INIZCTEOSA-N 459.395 4.344 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)S(C)(=O)=O 223841778 LPNDJEYOQPRLJL-UHFFFAOYSA-N 478.014 4.069 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccccc2OC)cc1 224187062 YYBVPUXSLHQNEE-XLNRJJMWSA-N 450.560 4.285 0 40 JIAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 224322283 RIAHZIKSFBYIBV-UHFFFAOYSA-N 476.664 4.344 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4ccncc4)cc3)CC2)c1 224350022 JVYFAFWXOZLVDC-UHFFFAOYSA-N 463.603 4.161 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1C(C)C 225134729 INCRHGROUGONOR-UHFFFAOYSA-N 453.564 4.253 0 40 JIAB COc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1 225511983 NVYSVRWDFSTQNA-UIOOFZCWSA-N 483.597 4.492 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C 225588967 SOJUMDUUDWTQGU-GOTSBHOMSA-N 451.571 4.177 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225935212 UZMJQPSNKQVMND-UHFFFAOYSA-N 466.603 4.162 0 40 JIAB COc1ccc(-c2ccc(C(=O)O)o2)cc1NS(=O)(=O)c1ccc(Br)cc1 226353118 YWPMZEPUQWCWDT-UHFFFAOYSA-N 452.282 4.217 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 260773052 ZBCYQJBOVNIPJN-LJQANCHMSA-N 498.601 4.175 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccccc3C(C)C)Oc3ccccc32)cc1 260924552 IMBHBXFRMNTFPY-AREMUKBSSA-N 494.613 4.270 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 408547666 KXNWIIYNKPBRBC-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 408630404 UAQFZPBLZWKWIM-UHFFFAOYSA-N 474.623 4.437 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)C2CCCCC2)cc1 408635607 FUFBVFOLYGMHSV-UHFFFAOYSA-N 476.595 4.065 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408640691 BMJQNVXSQOMTCR-LWEXMRFPSA-N 488.971 4.412 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408668902 VUFXEPXYWARMIO-IRXDYDNUSA-N 475.328 4.469 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSCc1ccc(Cl)cc1 408703947 WRDSJKKIWZDUJR-UHFFFAOYSA-N 467.056 4.486 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccccc1Cl 408920862 PZLWDHAOZJWCSD-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 409145947 SQSIBAXKCIDQLI-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3F)C2=O)ccc1Cl 409156286 NKMXNDXEIPLMNX-RQZCQDPDSA-N 462.886 4.331 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409165620 AFSXHUJRCMPSIH-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 516532565 ZWXMBYRCUKXCMK-UHFFFAOYSA-N 459.465 4.449 0 40 JIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCn1nnc3ccccc31)CCOCCO2 643572963 RPBCNSMABHKZGH-UHFFFAOYSA-N 470.573 4.158 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)C3Cc4ccccc4C3)CC2)COc2ccccc2C1=O 643580476 XZIIIKUTPOVTSD-UHFFFAOYSA-N 490.644 4.362 0 40 JIAB Cc1c(C(=O)N2C[C@H]3CC[C@H]2[C@@H]2CN(Cc4ccccc4)C[C@H]32)nnn1-c1cccc2cccnc12 656419890 RIYOOVFXQYEHBJ-VPBXCIAMSA-N 478.600 4.107 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2 2037784254 JEWXIUVFFVMSTP-ODEQRWQOSA-N 472.589 4.313 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)Cc2c(F)cccc2Cl)cc1 638520 OVJJTQVZEMEETM-UHFFFAOYSA-N 452.979 4.427 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 899885 CSNLBDDICPRDCN-OAQYLSRUSA-N 485.585 4.338 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 923397 QDZWJPWUCCBEJN-QHCPKHFHSA-N 468.619 4.440 0 40 JIAB COC(=O)c1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccccc32)cc1 932118 WREHKPPLFVYPAN-UHFFFAOYSA-N 475.555 4.371 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1339359 WTIDPROYBJWIFG-AREMUKBSSA-N 499.596 4.215 0 40 JIAB COC(=O)c1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1349373 CYXSSSZPSKQFAO-UHFFFAOYSA-N 456.568 4.255 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1376364 ZITWLDFIPYBXDZ-HHHXNRCGSA-N 497.530 4.250 0 40 JIAB COc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1F)oc1ccccc12 3269204 RVBOVCXBNLHLKJ-UHFFFAOYSA-N 484.505 4.007 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCC(C(=O)O)CC3)nnc2-c2ccccc2)cc1Cl 3291107 JKVJIXYIUMZFIZ-UHFFFAOYSA-N 486.981 4.012 0 40 JIAB COc1cc(N[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c(OC)cc1NC(=O)c1ccccc1 3349534 LDRUMJHQHGYUQX-HNNXBMFYSA-N 463.490 4.124 0 40 JIAB Cc1ccc2nc(NC(=O)CCc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4n3C)sc2c1 6152896 ZKZQRAKTHNELGZ-UHFFFAOYSA-N 497.646 4.237 0 40 JIAB CN(C)S(=O)(=O)c1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccccc3)c2c1 8672256 ZXXPJUSRQRTGSD-NTCAYCPXSA-N 470.554 4.288 0 40 JIAB Cc1noc(C)c1COC(=O)c1cccnc1SCC(=O)Nc1ccccc1OC(F)F 8824819 RMMUACKPFAGUHL-UHFFFAOYSA-N 463.462 4.376 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851520 NWFHSZIFAHFRMP-UHFFFAOYSA-N 457.577 4.462 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1Cl 8869237 KGYZUECISLHTKO-INIZCTEOSA-N 460.354 4.361 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2cccs2)s1 8912497 IEQVVRBUEIMUPY-UHFFFAOYSA-N 456.636 4.142 0 40 JIAB O=C([C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1)N1CCOCC1 8938485 FAFZKCJCCCWKOY-JOCHJYFZSA-N 495.988 4.383 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(Cc4ccccc4)n3-c3ccc(F)cc3)ccc21 9207863 ZEPHUFLZJPSHRF-UHFFFAOYSA-N 472.545 4.491 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H]3CCC(=O)C3)n2-c2ccccc2)c1 9218477 CNQSOXIREOTTDS-FQEVSTJZSA-N 470.620 4.179 0 40 JIAB Cc1cc(N2CCN(Cn3cc(CC(=O)N4CCCC4)c4ccccc43)CC2)nc2ccccc12 9305108 RJENPJGPIXRFTI-UHFFFAOYSA-N 467.617 4.443 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 9569303 RJINRRHKDGQBAG-UHFFFAOYSA-N 490.578 4.167 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)N(C)C)cc1OC 9614116 XEQNEGKWWOEREX-DEOSSOPVSA-N 456.546 4.347 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC(C(=O)Nc4ccccc4)CC3)[C@H](c3ccco3)C2)cc1 9711864 WJZIVFTZCMMFAA-VWLOTQADSA-N 486.572 4.317 0 40 JIAB O=C(OCc1csc(-c2ccccc2)n1)c1cccc(S(=O)(=O)NCc2ccco2)c1 9745728 RSZOMMZXLDCBOO-UHFFFAOYSA-N 454.529 4.239 0 40 JIAB Cc1ccc(-n2ccnc2S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)c1 9795303 YLXREAHXVVQCSM-SFHVURJKSA-N 472.636 4.167 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)n2)c(OC)c1 9877336 NITXOHIFEFAKAW-UHFFFAOYSA-N 466.567 4.316 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1 9919584 WSPMQUDQJWSJBA-UHFFFAOYSA-N 451.592 4.048 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2C)cc1 9950852 PUTYRXOKZBBMTI-UHFFFAOYSA-N 499.662 4.086 0 40 JIAB C[C@@H]1SC(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)=NN=C1C12CC3CC(CC(C3)C1)C2 9955249 LEHKKCIWYYUTEJ-RNXZQOMOSA-N 488.679 4.183 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCC[C@@H]1c1ccccc1 9957118 OTIQAFBIISMQJP-OAQYLSRUSA-N 450.963 4.244 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1F 10060039 ADKDUJAPMXKJAM-UHFFFAOYSA-N 474.510 4.295 0 40 JIAB COc1cccc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)c1OC 10166305 PLMQDGCVERTKNN-UHFFFAOYSA-N 462.369 4.038 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H]2Oc3ccccc3O[C@H]2C)cs1 10954505 ANSRZPXRFUPCAX-LHSJRXKWSA-N 454.504 4.108 0 40 JIAB C[C@@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N(C)Cc1ccccc1Br 11461941 QQYHLXKODOFTKH-AWEZNQCLSA-N 486.332 4.385 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)cc1 12483735 OGUWWWAIJCNAKL-AREMUKBSSA-N 485.540 4.310 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nc3ccc(OCC)cc3[nH]2)cc(C(=O)OCC)c1 12542898 KNDIATOQOQJLBA-UHFFFAOYSA-N 471.535 4.046 0 40 JIAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 12691455 QPBWWZRLTRSDCH-MDWZMJQESA-N 497.486 4.043 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1Br)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12798989 SSMVPTMVRAOMJT-GOSISDBHSA-N 485.357 4.324 0 40 JIAB O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2sccc2[C@H]1c1cccs1 12991250 GUKYIEOGCZXINN-IBGZPJMESA-N 486.562 4.281 0 40 JIAB Cc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccccc1SCC(=O)NCc1ccco1 13055916 DVHWLEUDPOVXAI-KRWDZBQOSA-N 452.532 4.181 0 40 JIAB CCCCCn1nc(C(=O)OCC(=O)c2ccc(Br)cc2)c2ccccc2c1=O 13147584 JXKUTSLXFSJAMP-UHFFFAOYSA-N 457.324 4.389 0 40 JIAB O=C(Nc1ccccc1)C1CCN(c2ccnc(N3CCC(C(=O)Nc4ccccc4)CC3)n2)CC1 13163306 VGXCVKNXVKFECM-UHFFFAOYSA-N 484.604 4.187 0 40 JIAB COc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c(OC)cc1Cl 13677050 PCOMBZYIOUUBIL-UHFFFAOYSA-N 466.968 4.496 0 40 JIAB COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@@]1(O)c1ccccc1 13739109 HXSJLWRKXXNZLF-GOTSBHOMSA-N 453.336 4.242 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc(-c3ccc4nnc(-c5ccncc5)n4n3)cc2)s1 14057690 CYTGAMSOFJAGPD-UHFFFAOYSA-N 462.560 4.278 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)cc2F)ccc1Cl 16125061 VUTGRODUOVJRNJ-UHFFFAOYSA-N 488.921 4.228 0 40 JIAB Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCc2cccs2)c(=O)c2ccccc21 16840259 RNKMZMLQYMFVQB-UHFFFAOYSA-N 461.587 4.068 0 40 JIAB Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(-c3ccccc3)csc2c1=O 16846641 CJXPFOGRGZDVFE-UHFFFAOYSA-N 465.556 4.164 0 40 JIAB O=C(NCCC1=CCCCC1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17170006 ZWXPCHWHDFJJAW-FQEVSTJZSA-N 481.039 4.039 0 40 JIAB CN(C)C(=O)[C@@H](Sc1nnc(S[C@H](C(=O)N(C)C)c2ccccc2)s1)c1ccccc1 17889839 YXFQUMUBNMJIGL-ROUUACIJSA-N 472.661 4.381 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1Cl 20006096 FPVISCSYHKYDDX-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1cccc(Br)c1 20017791 JTUUJJMDNJYQQU-AWEZNQCLSA-N 485.831 4.381 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1N1CCCC1=O 20049950 UEJWYOIYJJKSOU-RUZDIDTESA-N 450.560 4.198 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCN(c2cccc(Cl)c2)CC1 21882519 BJKFMRGJFYIYEO-UHFFFAOYSA-N 471.026 4.188 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22627206 REQDKKTWBSLSHO-LJQANCHMSA-N 459.497 4.134 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 22788345 KICBFQBZXFCPLU-LNLBBOMNSA-N 460.647 4.333 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2ccccc2S(C)(=O)=O)ccc1Cl 22924982 KMCGRLQXOGBUQR-UHFFFAOYSA-N 493.006 4.211 0 40 JIAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)CC1 26460459 AXPSTKVPTNODRS-GOSISDBHSA-N 486.041 4.045 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Br 29461806 OSEWFKWEXLPXBC-UHFFFAOYSA-N 453.292 4.360 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1nnc(Cc2cccs2)n1C1CC1 29797976 FNYMYFJLVGYBCT-INIZCTEOSA-N 469.636 4.118 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1OC 33067917 QKVMDCOGPKTSBO-UHFFFAOYSA-N 459.502 4.160 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2CC)c1 33374669 MTUWBXRQVRXIJB-UHFFFAOYSA-N 468.579 4.483 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCc3ccccc3C2)c1C(=O)N1CCOCC1 35362736 CMKNKIPQQXURLN-UHFFFAOYSA-N 475.614 4.193 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N3CCC(CNC(N)=O)CC3)cc12 48344632 PRJKPQDDDOGCEZ-UHFFFAOYSA-N 480.421 4.282 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(N2CCCC2=O)c1 58169765 GSBRZWTXNVOLDY-UHFFFAOYSA-N 454.574 4.388 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(OC(C)C)cc4)ccn3n2)cc1C 67260938 STHOXVFVKITQFB-UHFFFAOYSA-N 458.562 4.274 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2F)c1C 67323263 ZOSIXEUZBKLIAE-UHFFFAOYSA-N 480.725 4.341 0 40 JIAB CC(C)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(N)=O)cc2)cc1 71328658 RGWAZOZPZCDQNM-JOCHJYFZSA-N 476.554 4.240 0 40 JIAB C[C@H](CCC(=O)N=c1[nH]cc[nH]1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 72325682 DBBSZWPOVOCBJB-IOJOMAJISA-N 457.659 4.177 0 40 JIAB biogenic O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)NCCc1ccccc1 72328297 NBMMDCJADLRWSB-UHFFFAOYSA-N 457.527 4.176 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1OC 72341304 MBTLDMXJNBWXMW-HNNXBMFYSA-N 475.467 4.287 0 40 JIAB COc1cc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3Cl)C(=O)O2)cc(OC)c1OC 96134148 REJRZZKNYSFTQO-ATVHPVEESA-N 453.882 4.204 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 100799359 ZJEGTPIKQQCQIL-SGNDLWITSA-N 456.498 4.223 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 101421126 VFXKGEHDZFDRIU-KHKYPALMSA-N 469.566 4.167 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@H]3C2=O)cc1 102766098 MXXPUJAGPGEIGE-NJYVYQBISA-N 466.852 4.228 0 40 JIAB C[C@@H]1[C@@H](NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)CCC[C@H]1C 108834342 QTDMETSYTYSLJN-RYRKJORJSA-N 465.641 4.035 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1F 205874984 KHKATLGDOGGQNQ-HYARGMPZSA-N 484.549 4.462 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br 222570383 VLVOGQLAPHRJCW-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 222680853 RYPPGEDFPKRVQB-INIZCTEOSA-N 469.003 4.089 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc1 223273834 UWXMDHDHOIYFSA-JYBCESJWSA-N 450.560 4.420 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cc(Cl)ccc2C)cc1 223601877 KGETXUVHLAZWQX-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1 223963991 YYFDTQZIAJNHIZ-BJKOFHAPSA-N 454.559 4.403 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 224049095 ARZBKBZLWFFYBL-UHFFFAOYSA-N 489.431 4.401 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(=O)(=O)c2ccccc2)s1 224286061 QEFKSDRGUHLHEF-UHFFFAOYSA-N 489.431 4.401 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 224791777 IJTLZZJOASOBLM-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1)c1ccc(OC)c(C)c1 224796029 MPWLJBLKGUXCJL-QHCPKHFHSA-N 458.624 4.121 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1 224919226 DFWFLKKRVQTFNJ-UHFFFAOYSA-N 464.572 4.424 0 40 JIAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3C)n2)c1 225020921 JDRWGZJERCHUKP-STZFKDTASA-N 474.542 4.202 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3Cl)ccc21 225097115 KWRLXEPXWGFRDF-UHFFFAOYSA-N 494.038 4.409 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 225153023 WQRBYQUZFJCGEL-OAQYLSRUSA-N 496.629 4.476 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225198601 FZBQVHKWUZWDDQ-ZWKOTPCHSA-N 483.996 4.048 0 40 JIAB C[C@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@@H](C)O1 227003364 HZAAQWDIMMTFEO-MDOVXXIYSA-N 481.599 4.254 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 248341993 XDHHNXATEBSGJO-KEWLPNKHSA-N 457.958 4.086 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2cn(C)cn2)CC[C@@H]1Oc1cccc(Cl)c1 257267340 MGWDGKNXHCEOIG-RDPSFJRHSA-N 480.996 4.032 0 40 JIAB C[C@@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)COc1c(F)cccc1C(=O)O 257285093 PFQCZSVVFOKRIL-INIZCTEOSA-N 451.450 4.421 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)cc1Cl 408556229 ZRAQLMOHGSJTAQ-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1cccc(Cl)c1 408556754 JQNZGZDQNNRJQR-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 408582272 CCBZUOPTGXFUQT-OAQYLSRUSA-N 466.603 4.024 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408584110 LRDSNEOUEGHNPO-UHFFFAOYSA-N 452.576 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2C)cc1 408602949 DHRYYXSFOZTHMO-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N[C@H](C)CCc1ccccc1 408624306 SEWTXPJDJFGITP-HSZRJFAPSA-N 494.657 4.375 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408646173 VSQFQWVOPPQESO-JTRNISLESA-N 486.568 4.051 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408660872 LUFGAGJDFXIRBB-NRSPTQNISA-N 490.556 4.032 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1 408662188 NGNYPPCCRUWFON-MRXNPFEDSA-N 470.481 4.042 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408672301 VIUOXWZIGBNZGG-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccccc2C)=N1 408985793 AYJSABDPKKHGMR-IBGZPJMESA-N 463.390 4.433 0 40 JIAB CCc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409026816 YYVINRYOSMVWCG-UHFFFAOYSA-N 454.617 4.353 0 40 JIAB COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 409058569 YVIWIILGCAWZOQ-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409062067 MTBNPLJRWPWGPD-NGTVUAHZSA-O 497.800 4.427 0 40 JIAB Cc1c(C(=O)Nc2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cnn1-c1ccc(O)nn1 505733125 IQCFOUUACXDHDO-UHFFFAOYSA-N 482.422 4.200 0 40 JIAB Cc1[nH]c2ccccc2c1C1CCN(C(=O)c2nccnc2C(=O)NCc2ccc(F)cc2)CC1 549137988 XNZUFBFKEJWPSP-UHFFFAOYSA-N 471.536 4.355 0 40 JIAB COc1ccccc1CC(=O)N1C[C@H]2OCCCCCCCCN(C)C(=O)c3ccccc3O[C@@H]2C1 643581961 GNHIXQFOWGXTMM-KAYWLYCHSA-N 494.632 4.339 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)c2ccccc2O1 666066824 MOFRFWKGSGDYNE-DEOSSOPVSA-N 457.505 4.447 0 40 JIAB CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(OC)cc3)cc12 645632 XNTXGFLZRUCIHA-UHFFFAOYSA-N 494.525 4.357 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(OC)c1 2181009 ZBLFHODRUBHLDJ-UHFFFAOYSA-N 461.927 4.087 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 2378164 MTMVMSSFHXLNEA-UHFFFAOYSA-N 452.511 4.233 0 40 JIAB CC(C)CN(C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1)c1nc2ccccc2s1 2652022 KDCKNAGGALZYFP-MRXNPFEDSA-N 451.548 4.110 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)cc1 2693233 QPAHPIKTPKSHMV-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)c2)C1 3242424 SGKZEYDTKJAHHF-GJZGRUSLSA-N 475.636 4.217 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C 3269189 JIBYYBFDPOWLPJ-QGZVFWFLSA-N 469.390 4.335 0 40 JIAB aggregator O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 3321411 RLZXAWSHWPMCMF-UHFFFAOYSA-N 496.552 4.313 0 40 JIAB COCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(OC)cc1 6905445 CZTQRCDOWVKTQE-UHFFFAOYSA-N 466.485 4.350 0 40 JIAB COc1cc(/C=C2/SC(=N)NC2=O)cc(Br)c1OCCOc1ccccc1C 6973941 FGUHDLNWDAIVKT-GZTJUZNOSA-N 463.353 4.363 0 40 JIAB COCCCNC(=O)CSc1[nH]c(-c2ccc(OC)c(OC)c2)nc1-c1ccc(F)cc1 8594633 ASVMQOMCYLZSTB-UHFFFAOYSA-N 459.543 4.145 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(F)c1 8810100 PFTNJETYXDXUKL-UHFFFAOYSA-N 462.886 4.319 0 40 JIAB COc1ccc(S(=O)(=O)c2c(N)n(Cc3cccs3)c3nc4ccccc4nc23)cc1 8836609 VKQMGCBBBYSRBO-UHFFFAOYSA-N 450.545 4.118 0 40 JIAB COc1cc(C(=O)Nc2ccc(C(=O)Nc3nnc(-c4ccccc4)o3)cc2)cc(OC)c1OC 9062078 ZZNZSMJNOMKOJI-UHFFFAOYSA-N 474.473 4.267 0 40 JIAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccccc3Br)s2)CC1=O 9199274 XCQPKVGXLNBODM-CYBMUJFWSA-N 457.353 4.382 0 40 JIAB Cc1c(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)c(=O)n(-c2ccccc2)n1C 9317684 VIMXFGCUSVOQEO-UHFFFAOYSA-N 473.913 4.287 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cc(-c2cccs2)nc2ccccc12 9376294 WTAZFUMRYNIBOM-JOCHJYFZSA-N 458.539 4.437 0 40 JIAB COc1cc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)N1CCOCC1 9416046 HXTQCYKEGOOSIK-HXUWFJFHSA-N 474.557 4.091 0 40 JIAB CCCCCn1nc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c2ccccc2c1=O 9460439 SWFKTINRBGPJLF-UHFFFAOYSA-N 477.590 4.285 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4Cl)n3N)[nH]n2)cc1 9510828 VFWQLAXKRJLBNN-UHFFFAOYSA-N 490.376 4.095 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 9533734 FRUYKVYCWFZUID-RBTNQOKQSA-N 481.508 4.367 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1OCc1ccc(F)cc1 9544775 MGHRWLCTVZPANI-UHFFFAOYSA-N 464.493 4.277 0 40 JIAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1cccc(Cl)c1Cl 9569633 VCFFVBUZJXEKIG-UHFFFAOYSA-N 465.362 4.088 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 9579190 NSJHPXXVFBAURM-INIZCTEOSA-N 462.531 4.477 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 9588865 ITMATLQOPQAZAE-HNNXBMFYSA-N 483.619 4.042 0 40 JIAB COc1cccc([C@H](CN[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)c1OC 9723365 OSVDUXRVUCHTLT-GCJKJVERSA-N 498.583 4.280 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)OCCCO2 9743173 YWTRXVIHMNLDPH-IBGZPJMESA-N 484.553 4.155 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)n1 9784892 CVBVXONNSRVDNS-UHFFFAOYSA-N 479.971 4.184 0 40 JIAB CCOC(=O)c1cc(NCc2cc(Br)ccc2OCC)ccc1N1CCOCC1 9907739 NHJHSEHMUYGFHP-UHFFFAOYSA-N 463.372 4.473 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nncc3-c3ccc(Cl)cc3)cc2)c1 9953959 AOUJMRXMTPUSGD-UHFFFAOYSA-N 481.965 4.090 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 10296038 IURXNFCFSKCCDQ-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140559 COKGGTSJFLEZMG-UHFFFAOYSA-N 481.599 4.015 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1ccc(Br)s1 12549473 OMIHDBNMZSPJCM-UHFFFAOYSA-N 461.403 4.192 0 40 JIAB C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2 12566504 FZZCDZODWLJGCB-HWWKNPRSSA-N 474.601 4.348 0 40 JIAB O=C(Nc1cc(Cl)ccc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12609017 AXOSMAKLFPVBHX-UHFFFAOYSA-N 498.432 4.257 0 40 JIAB Cc1cc(C)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c(Cl)c1 12756232 ZCPKHBDENQONGD-INIZCTEOSA-N 472.998 4.499 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12877901 WQAULOIROCIWQI-XTGSJPGBSA-N 450.579 4.409 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCC(=O)c1ccc(C)s1 12932189 KSICWOFZIRAYAB-UHFFFAOYSA-N 464.609 4.231 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13023623 WESNYQNNGQAAQD-RUZDIDTESA-N 470.577 4.214 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13031033 RDEDZWIAJWMFNM-VWLOTQADSA-N 490.995 4.417 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13032068 OXCXLPHUKWGIJB-VWLOTQADSA-N 473.577 4.408 0 40 JIAB COc1cc2nc(Cc3cccs3)n(NC(=O)C34CC5CC(CC(C5)C3)C4)c(=O)c2cc1OC 13084208 BDFJOWDFZNFPTI-UHFFFAOYSA-N 479.602 4.353 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 13097787 YLXQOYFUFGZBGS-VWLOTQADSA-N 482.506 4.405 0 40 JIAB O=C(CSc1nnc(Nc2cccc(Cl)c2)s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 13117826 WTOORZSFTWBHJG-QGZVFWFLSA-N 495.051 4.248 0 40 JIAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)[C@@H]1CC(=O)N(Cc2ccco2)C1 13148272 NKFDIPUZKCPZAZ-CRICUBBOSA-N 451.450 4.118 0 40 JIAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cc2)cs1 13164285 VGBMNHSHOLXRMQ-UHFFFAOYSA-N 483.571 4.354 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCCCCC1 13667719 OKQLFWJKSGLERS-NRFANRHFSA-N 472.607 4.292 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714904 JDJHTTFQYNVYCP-NRFANRHFSA-N 478.014 4.149 0 40 JIAB Cc1nc2ccc(NC(=O)c3ccc(NC(=O)C[C@@H]4SC(N5CCCC5)=NC4=O)cc3)cc2s1 14228855 WOLZJLJCAWQBHI-FQEVSTJZSA-N 493.614 4.279 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 14410767 LSYBANVGKIBCFD-AREMUKBSSA-N 460.555 4.162 0 40 JIAB CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1)C(C)C 15185015 PIQLQNBEKAEJKU-CPJSRVTESA-N 478.655 4.078 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 15535197 YWIMJZFKWZWTFB-JOCHJYFZSA-N 459.546 4.262 0 40 JIAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16039390 PPAQNPAUHBDQFS-YAOOYPAMSA-N 492.531 4.319 0 40 JIAB CCc1cccc(C)c1NC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1CC(=O)Nc1c(C)cccc1CC 16873027 BTJCKHQFGGYNHD-SZPZYZBQSA-N 470.635 4.446 0 40 JIAB Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)oc2ccc(Cl)cc12 18119073 BDSFHGRANSJLTQ-ZIAGYGMSSA-N 462.955 4.445 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(SC)c2)cc1C 20008969 WPTQHXNYVOUMGE-JOCHJYFZSA-N 470.616 4.254 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccccc1 20014177 AIRHLNCSKMZLDS-QHCPKHFHSA-N 464.587 4.393 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2)cc1Cl 20015885 SIFUNDAXMZWORM-UHFFFAOYSA-N 490.984 4.385 0 40 JIAB CN(C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)C1CCCCC1 20453258 CFZQRAZDDZXEPN-UHFFFAOYSA-N 465.413 4.436 0 40 JIAB O=C(NCCSCc1ccccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20458209 WWIGQHOQNDBTFD-UHFFFAOYSA-N 467.056 4.319 0 40 JIAB CCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20638283 BIVUGAFRILASDW-FCHUYYIVSA-N 451.523 4.056 0 40 JIAB Brc1cc2c(cc1CSc1nc(CN3CCOCC3)nc3ccccc13)OCCO2 22358509 XJHKAVWZTHAOBD-UHFFFAOYSA-N 488.407 4.288 0 40 JIAB O=C(c1ccco1)N1CCN([C@@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852163 VFQKLQZSEZSNBX-IBGZPJMESA-N 493.520 4.036 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)c1 22913688 DUMVLRMQCVVYFO-UHFFFAOYSA-N 450.004 4.055 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1)Nc1ccccc1C(F)(F)F 23261970 OKFHZOKLONOORY-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@@H]1c1ccccc1 26770573 FFTCTTYNKIJTFW-LBKCIFGTSA-N 482.561 4.201 0 40 JIAB COc1cccc(-n2c(COc3ccccc3)nnc2SCC(=O)NC2CCCCC2)c1 28047345 GWAAARZYSZBMOX-UHFFFAOYSA-N 452.580 4.396 0 40 JIAB O=C(COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)N1CCc2ccccc21 28616740 IPKMHOFKWDHLSH-UHFFFAOYSA-N 492.626 4.220 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cc(-c2ccccc2)nn1-c1ccccc1 33504346 GTVSBJQNARQBOI-LFVJCYFKSA-N 495.564 4.401 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cc(C)ccc1OC 39985663 KBLVWDWIYQPMGO-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1 49006416 KGKQBLHBFNKOLR-UHFFFAOYSA-N 474.948 4.152 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C 61997555 XJBYWFYXIAOOJI-NWTNEAFVSA-N 479.448 4.400 0 40 JIAB biogenic CCOc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)cc1 67324032 FFYDXHCJAQHIFE-UHFFFAOYSA-N 450.564 4.151 0 40 JIAB CC(=O)NCC(=O)N1[C@@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 100015727 RYYNGWLOYLRZLK-RTBURBONSA-N 474.487 4.058 0 40 JIAB investigational CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1OC 100574129 XENMXNXHQDFLNU-NQAVQENRSA-N 470.635 4.461 0 40 JIAB Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccccc2Br)c1 102820929 GXPBEAKRSFWJFR-IBGZPJMESA-N 467.323 4.498 0 40 JIAB O=C(Nc1ccc(F)cc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 103228586 YGWKOKROBVODSW-UDGWLPKNSA-N 465.493 4.148 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1 113937789 XDOLPBHLKLKVBF-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)s1 223045294 MYMJRIWOOIUZCA-UHFFFAOYSA-N 492.648 4.022 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(C)cc1 223066122 PYUAAOHQMWEYCK-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)Cc1ccc(Br)cc1 223653552 DNVLAXZZZVMNMH-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225148722 RHHUQQMNVGCJSF-QHCPKHFHSA-N 457.574 4.442 0 40 JIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(c2cccc(Cl)c2)CC1 225820407 XMIPJUUUVBSGGE-UHFFFAOYSA-N 475.774 4.434 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)C1 225967532 ATRAACOAPBJOFL-SFHVURJKSA-N 456.635 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccccc2)cc1Cl 226051300 LPAAGWKJPKYIQR-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CC[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c1)C(=O)c1ccccc1 226277058 IRDFYHRHEDFVMV-CRJLIHAFSA-N 455.510 4.062 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)c1 248153203 XNTOPXWHZWCKPS-POTDNYQPSA-N 486.568 4.230 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccc(-c5cncnc5)nc4)C3)n2)cc1 257252029 JTHATXQKNFKIMK-LJQANCHMSA-N 468.517 4.068 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCCC[C@@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257256800 KMZFXLYPSVALOA-XMMPIXPASA-N 468.617 4.398 0 40 JIAB CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3ccc4c(c3)CCCC4)CC2)C1 257308389 TWOCRKZPHRESHO-UHFFFAOYSA-N 489.726 4.304 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2ccccc2C)cc1 260828945 GFJREGKLJMRZGH-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)o1 260919711 NCYQPOZJVBRVIV-UZFJHSOTSA-N 463.559 4.280 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408615643 BSEDUWZEMXGOCF-FQEVSTJZSA-N 452.576 4.028 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(Cl)c1 408661181 DTXNUHCBXABTHJ-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408663882 PBHHYHKTZWRWAD-BSDZUQITSA-N 474.557 4.309 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408672505 VEPSSRADIWMRBS-NSISKUIASA-N 478.932 4.063 0 40 JIAB CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408777195 WFWKYCCRIBZXIE-UHFFFAOYSA-N 484.574 4.109 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1C 408920837 OZUMCQIIOBITOS-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409011366 GHKMPRWXPLJBDX-SNAUHIFDSA-N 479.602 4.249 0 40 JIAB COc1ccc(CC(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)cc1F 2055756533 QXNIGGDENBBTLH-SANMLTNESA-N 493.579 4.024 0 40 JIAB COc1ccc(CNC(=O)c2cc3nc4c(c(C(F)(F)F)n3n2)CCc2ccccc2-4)cc1 720974 NJESTQIMYWOOFK-UHFFFAOYSA-N 452.436 4.452 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3nnc(C)s3)n2Cc2ccccc2)cc1 906538 CHEFETROLYWQLQ-UHFFFAOYSA-N 466.592 4.105 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 926419 FSCOWTYVTXZMHX-UHFFFAOYSA-N 486.601 4.144 0 40 JIAB Cc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1 950095 MRCHCUSUCZHBOY-UHFFFAOYSA-N 477.611 4.374 0 40 JIAB Cc1ccc(C(=O)NCCn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2341693 VANKZDSURGDAPG-UHFFFAOYSA-N 499.596 4.046 0 40 JIAB O=C(N[C@@]1(C(F)(F)F)N=C(O)N(C2CCCCCC2)C1=O)c1cccc(C(F)(F)F)c1 2423615 ZSZHUKUCVYLTFP-QGZVFWFLSA-N 451.367 4.173 0 40 JIAB COc1ccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1S(=O)(=O)N1CCCC[C@H]1C 2645234 HQNCADJORVKVKZ-QGZVFWFLSA-N 485.558 4.030 0 40 JIAB COc1c(Br)cc(Br)cc1[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 3679508 HFTFSGBWUNXUFL-WBVHZDCISA-N 480.156 4.390 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2ccccn2)cc1 4762317 KYTPLXIVUZGRQO-HSZRJFAPSA-N 474.586 4.320 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)C1 6088403 WFPOYLXDQPKBTI-OKILXGFUSA-N 477.435 4.461 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 8589958 ZFZQUINCNCEESO-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NCc1ccc2c(c1)OCO2 8719154 ZGWAHAYHINGOEB-LBPRGKRZSA-N 460.353 4.365 0 40 JIAB CCc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 8726087 XAVVTARZHAAFPP-UHFFFAOYSA-N 467.566 4.151 0 40 JIAB Cc1sc2nc(CN3CCCC3)nc(N3CCC(C(=O)Nc4ccccc4O)CC3)c2c1C 8744717 JEWAFJLXIYBBKY-UHFFFAOYSA-N 465.623 4.465 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C 8826379 BFQFXIFQZILBQE-JOCHJYFZSA-N 471.586 4.046 0 40 JIAB Cc1c(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8877206 FDPYWEGAHFUFJE-FQEVSTJZSA-N 483.948 4.213 0 40 JIAB biogenic COC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@]1(O)c1ccccc1 8934236 HXSJLWRKXXNZLF-XZOQPEGZSA-N 453.336 4.242 0 40 JIAB COc1ccc(-c2noc(CNC(=O)c3cc(Br)ccc3Cl)n2)cc1OC 9227133 IKRJXDILSKHFTG-UHFFFAOYSA-N 452.692 4.100 0 40 JIAB Cc1ccc(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9319093 GXPYHZHMAYLWMS-UHFFFAOYSA-N 495.630 4.282 0 40 JIAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 9347782 OZASVZJCRORTQV-UHFFFAOYSA-N 464.543 4.249 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1Cc1ccccc1)N(C)C 9375566 BSSWYPNOMPQLJZ-KRWDZBQOSA-N 489.548 4.391 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)C1(c2ccc(Cl)cc2)CCCC1 9376836 BHINDIUSJIECAM-UHFFFAOYSA-N 470.013 4.464 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)[nH]n3)n2N)cc1Cl 9447959 XIPFMVJIMKAEPC-UHFFFAOYSA-N 474.377 4.395 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccco2)cc1 9459683 KDSKAWGLJFYPDN-UHFFFAOYSA-N 454.533 4.165 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)ccc1Cl 9491932 MMBMFRTYOIFVKZ-UHFFFAOYSA-N 486.921 4.070 0 40 JIAB COc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1S(=O)(=O)N(C)Cc1ccccc1 9514378 PVAPPNSHCNXYOB-SFHVURJKSA-N 450.560 4.107 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCC[C@H]3CO)ccc2c(=O)c1Oc1ccccc1Br 9575327 XETDRKFUESOMLU-HNNXBMFYSA-N 488.334 4.018 0 40 JIAB C[C@H](Sc1ncnc2cc(-c3ccc(Br)cc3)sc12)C(=O)N1CCNC1=O 9585553 RNRKISUKBTUGAZ-JTQLQIEISA-N 463.382 4.153 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1 9613189 OOBVBEVWKPIVOX-FQEVSTJZSA-N 450.516 4.327 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2nc(-c3ccccc3)nc3cc(OC)c(OC)cc23)c1 9635038 SLVSVKKSYFAQND-UHFFFAOYSA-N 481.530 4.132 0 40 JIAB O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9757891 SJHIHHNMCJVTDK-HXUWFJFHSA-N 468.406 4.161 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1 9829921 HHOGHBFVCPTSQD-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)n2)cc1Cl 9943181 DUTBIXGFUQYNQK-LBPRGKRZSA-N 477.995 4.435 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3cc(Cl)ccc3N3CCOCC3)cs2)cc1OC 9956117 XCRMCSWXESBMEJ-UHFFFAOYSA-N 473.982 4.499 0 40 JIAB CCN(CCCNC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)c1ccccc1 10274491 ZBXBCUMGOCAYBX-UHFFFAOYSA-N 496.633 4.381 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10441700 VMGXIWCAMUPHGX-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)ccc1Br 10536918 NWORSPUKJNRSTL-VWLOTQADSA-N 492.373 4.386 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CCS(=O)(=O)c2ccc(Br)cc2)c1 11436697 FYRHREFXYFMEDP-IBGZPJMESA-N 454.386 4.077 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(C)c2O)cc1OC 11712526 BIHAFOLCTQXPIY-IBGZPJMESA-N 480.542 4.314 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)CC2)c(OC)c1 11918873 RAMRTQXGLHMERJ-UHFFFAOYSA-N 467.497 4.150 0 40 JIAB CN(c1ccc(C(=O)CSc2nc3ccccc3n2-c2ccccc2)cc1)S(C)(=O)=O 12529550 LAWZDZUIODPIQN-UHFFFAOYSA-N 451.573 4.396 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)c(C)c1C 12567647 AHBGSNTYGQDIIR-UHFFFAOYSA-N 460.909 4.422 0 40 JIAB O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c1)C2=O 12600570 ADEFVMFWPLGBQT-UHFFFAOYSA-N 491.308 4.293 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccccc1C(=O)NC1CC1 12676352 PPQUCMFJKTVMNW-UHFFFAOYSA-N 473.558 4.209 0 40 JIAB COc1cc(OC)c2[nH]c(C(=O)O[C@@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2c1 12908192 ARALZKOIXJRRLN-NSHDSACASA-N 452.385 4.268 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccs2)c1 13031739 HEHHIRXCUIYKQJ-VWLOTQADSA-N 491.617 4.438 0 40 JIAB Nn1c(SCC(=O)NCC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(Cl)cc1Cl 13037788 OMXHPLKPAFWONP-UHFFFAOYSA-N 466.438 4.390 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1c(F)cccc1Cl 13149029 CJSSHTWTMKPOML-PKNBQFBNSA-N 452.935 4.314 0 40 JIAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)cc21 13178893 LGLYEXVYFHEEFM-UHFFFAOYSA-N 499.542 4.488 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 13562489 GSCFDHIZOAJHGW-HDICACEKSA-N 494.617 4.058 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1 13578999 CXSREQYKAAUNKM-MOPGFXCFSA-N 490.434 4.106 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 15578017 RBLZHQJCKMOYOM-NRFANRHFSA-N 496.551 4.478 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c1 16960336 WTBUTUPZMJFPNO-UHFFFAOYSA-N 460.559 4.144 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243455 SZUBSNLQRJZUGX-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB COCCn1c(SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21 19314571 WGBBIHFDADOMEN-UHFFFAOYSA-N 478.540 4.142 0 40 JIAB NS(=O)(=O)c1ccc(OCCOC(=O)C2(Cc3nc4ccccc4s3)CCCCC2)cc1 19358010 DBFWNBWFCHBDCL-UHFFFAOYSA-N 474.604 4.059 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCc2ccccc2C1 19499535 AXBZTLSONRCFBE-DEOSSOPVSA-N 456.594 4.424 0 40 JIAB O=C(C[C@H]1C(=O)N(CCCn2ccnc2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19819487 ZBQLZZUMJKVFLJ-FQEVSTJZSA-N 482.466 4.258 0 40 JIAB CC(C)C(=O)Nc1nnc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 19831670 PNHXSAMWBHGYDE-UHFFFAOYSA-N 495.674 4.159 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3)CC2)cc1 20018301 MAJIZKCVESLLJY-MRXNPFEDSA-N 450.988 4.017 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 20573323 BULKRSSRVXQCOW-HNNXBMFYSA-N 491.462 4.202 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3C)C2)cc1 22258911 SVFZPPJOTOOZIH-INIZCTEOSA-N 451.386 4.105 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 22428426 FLSFXHAVNAPSEU-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3-c3ccccc3)CC2)c1C 22806716 QFLWTZSIXVXQBH-UHFFFAOYSA-N 456.590 4.165 0 40 JIAB COc1ccc(CCNC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1OC 23142763 XLFIDCPTSBZRAV-HXUWFJFHSA-N 480.996 4.390 0 40 JIAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1 24821845 RZCPCGIKEDNZLS-INIZCTEOSA-N 465.604 4.370 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)N[C@@H]4CCSc5ccccc54)c(=O)c3s2)cc1 25050008 VZKFNSQODIRRBD-GOSISDBHSA-N 463.584 4.487 0 40 JIAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)no3)ccc2O1 27792867 SDLVHIGPKYWFTI-QGZVFWFLSA-N 481.574 4.482 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2O)C(C(=O)NCc2ccccc2)=C(C)N1 31830008 PRKINNFKLDCIEL-UHFFFAOYSA-N 467.569 4.260 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccc(C)cc3)C2=O)sc2c1CC[C@@H](C)C2 32720218 NWMMXBSVBQGMMO-DXPJPUQTSA-N 497.617 4.154 0 40 JIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 33625762 JOPKABOXKXPZQJ-VGSSETLESA-N 488.587 4.330 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)c1 46086545 MEVFNYSEBZHOIT-IBGZPJMESA-N 466.559 4.297 0 40 JIAB O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)Nc1ccc(I)cc1 51364525 MNJJGXZDRLPJQS-KRWDZBQOSA-N 456.283 4.450 0 40 JIAB O=C(NC[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)C1)Nc1cccc(F)c1 62625913 YGQRVRJHXXSTBF-FQEVSTJZSA-N 488.563 4.283 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1c(=O)c(N(Cc2ccc(C)cc2)C(C)=O)nc2ccccc21 64791382 PNNFQPPMPILJKY-UHFFFAOYSA-N 484.556 4.214 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C[C@H](C)c3ccccc3)C2=O)cc1OC 96298600 HUSFEVICDPBAES-WASCAKKMSA-N 454.548 4.050 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)C34C[C@H]5C[C@@H](CC(O)(C5)C3)C4)c2C)cc1 102253081 JKACITUXADQQAZ-AAULQTLXSA-N 465.590 4.413 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)cc1 205815710 SQXMYWKGLDENFD-PXLXIMEGSA-N 493.585 4.061 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 216370908 AIIAQSQIHRQJCR-QHCPKHFHSA-N 486.634 4.257 0 40 JIAB Cc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)(C)C)c1 222729383 IKUBPADUIRQARX-LJQANCHMSA-N 457.574 4.440 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC)c(Br)c1 223092761 YJUTZIZSQBGPDH-HXUWFJFHSA-N 461.400 4.252 0 40 JIAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223142097 PZXBXRPXELUADZ-DEOSSOPVSA-N 485.411 4.285 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C 223731314 OIPIRGNOMZYGGC-RUZDIDTESA-N 460.574 4.159 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223961364 SLCVFBIWGZWWDY-AWEZNQCLSA-N 451.350 4.208 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)ccc1C 223965982 BCHGARZDLDFCPA-SFHVURJKSA-N 461.400 4.388 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 224056781 JUABMLXLSMUQPG-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 224500696 MLNPETJJKURQHQ-UHFFFAOYSA-N 497.583 4.217 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(C)c(C)c1 224601383 JJRZOYSUZZRXKK-HSZRJFAPSA-N 458.624 4.297 0 40 JIAB COc1ccccc1Oc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1 224701403 NRNGSZYYHVEWGL-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Oc2ccccc2)cc1 224706786 XJXVKXWLKGRKAW-UHFFFAOYSA-N 482.602 4.358 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 224977797 MVUYCUOVARIIHV-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2 225569848 GJKBEBZXWLPRPF-DEOSSOPVSA-N 458.558 4.042 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC(C)(C)C)Cc2ccc(Br)cc2)cc1 226066793 UYVVMCKYOHWYCC-UHFFFAOYSA-N 467.429 4.111 0 40 JIAB C[C@@H]1C[C@@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)C1 229862738 YXJPCDWYTDRVLD-QIBHQFNGSA-N 457.640 4.115 0 40 JIAB Cc1ncc(C(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)c(C)n1 257340865 ZHURYNVFDBUUDT-UHFFFAOYSA-N 485.028 4.451 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1cccc2ccccc12 408659117 MAFCXCGYSKQAJW-VXKWHMMOSA-N 454.482 4.091 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408669052 VXVMOPNGWXGLOM-UHFFFAOYSA-N 484.549 4.189 0 40 JIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Cl)cc3Br)o2)cc1 408713880 BVEFFQCOCZIQGU-UHFFFAOYSA-N 450.720 4.498 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccccc1)c1ccc(C)cc1 409387335 ALTWYUPPZNDAER-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccnc2Cl)CCO1)N1CCCCC1 2037905304 AQLCKNBKFOEMQF-XMMPIXPASA-N 492.403 4.081 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883342 LNSVBXDFFODIPZ-UHFFFAOYSA-N 460.555 4.430 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 901511 LLBLEYWGDNPPIV-VWLOTQADSA-N 489.601 4.335 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(Br)cc12 1073108 WTMCRRLPELPUNY-UHFFFAOYSA-N 457.777 4.422 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=S)N1Cc1ccccn1)Nc1ccccc1 1442531 WZJYNRNJVPAKCR-HXUWFJFHSA-N 450.951 4.266 0 40 JIAB CN(C)CCCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3 2395999 GEGKJISTPPEPGX-UHFFFAOYSA-N 472.684 4.008 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2-c2ccccc2C(C)C)cc1 3292072 GWZMCTSVLJIEIO-UHFFFAOYSA-N 452.580 4.017 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCc2ccccc2C1 3363115 BRXZWSXBRMRCFJ-UHFFFAOYSA-N 470.554 4.340 0 40 JIAB O=C(CCS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1cccnc1Cl 8442721 RTNUBUZMOFMJSH-UHFFFAOYSA-N 470.860 4.013 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094885 LMKUFGHTRBQNOO-NRFANRHFSA-N 458.967 4.267 0 40 JIAB O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9096758 QEWJIDYXZDIJDF-BJMVGYQFSA-N 456.898 4.378 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)C(C)(C)C 9111428 MUCKZIZNUJMHAC-LWSSLDFYSA-N 486.568 4.177 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 9190420 FQVPHQKWJZCZRG-UHFFFAOYSA-N 467.938 4.218 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 9305332 HQNKTBHGYFGXER-UHFFFAOYSA-N 478.405 4.345 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](c2nc3ccccc3[nH]2)C(C)C)ccc1Cl 9367315 PDCYAEDQUWPKNC-HXUWFJFHSA-N 463.003 4.374 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)cc1 9367704 OFTDYVOUUJIDAX-UHFFFAOYSA-N 458.949 4.310 0 40 JIAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)cc2)c1 9512302 NXMJZCJOAVEKNM-NRFANRHFSA-N 455.536 4.184 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)CCCN5S(C)(=O)=O)c(=O)c23)s1 9537292 ZIILPUUTHUEZHW-UHFFFAOYSA-N 499.639 4.090 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615041 HZFLAPDUNBCHFQ-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)cc1 9638582 MVGDWRADZMMOPU-UHFFFAOYSA-N 471.340 4.118 0 40 JIAB O=c1cc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c2ccc(O)cc2o1 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CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccccc3OC)cc2c1 12708331 KKNFLOXCACMIRH-UHFFFAOYSA-N 466.582 4.311 0 40 JIAB COc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCCCC2)cc1S(=O)(=O)N1CCOCC1 12772541 FWDZWXCENTXUAF-UHFFFAOYSA-N 493.025 4.210 0 40 JIAB CC(C)Cn1c(-c2ccc(Cl)cc2Cl)nn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S 12772844 DTIPFNQLVXPWJJ-CQSZACIVSA-N 463.456 4.120 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 12775138 GKNRBKXWZMXYGG-HNNXBMFYSA-N 475.383 4.196 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N(C)C 12778959 JVVCSDLNSPVHOY-TZIWHRDSSA-N 466.409 4.176 0 40 JIAB COc1cc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3F)o2)cc(OC)c1OC 12787133 XQYYSWJSEHSYSV-LBPRGKRZSA-N 463.487 4.105 0 40 JIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)NCc3ccc(N4CCOCC4)nc3)o2)cc1 12914642 DLHSFUBMKGEFDJ-UHFFFAOYSA-N 454.530 4.479 0 40 JIAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1cccc(Cl)c1Cl 13030223 HPXAEXHYUSOAEO-UHFFFAOYSA-N 470.422 4.239 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)NCC(=O)Nc4cccc(Cl)c4C)CC3)c2c1C 13040898 ONOHPDGTSWTGQY-UHFFFAOYSA-N 472.014 4.241 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1 13112345 KEMBYDUSOGWEJM-GOSISDBHSA-N 457.527 4.255 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3C[C@H]2C)ccc1C 13145432 SRQKOZAIUFOXMN-HXUWFJFHSA-N 492.597 4.345 0 40 JIAB O=C(CCCNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1 13496503 JINOVZVARFKKOM-MOHJPFBDSA-N 460.505 4.236 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506149 SNZVUIMTFAWVAF-XMMPIXPASA-N 479.577 4.450 0 40 JIAB CCOc1cc(NC(=S)NC[C@@H]2CCCO2)c(OCC)cc1NC(=O)c1ccc(F)cc1 13544464 HONPGUXLAUNBID-KRWDZBQOSA-N 461.559 4.341 0 40 JIAB COc1cc(/C=C2\S[C@H](N3CCC(Cc4ccccc4)CC3)NC2=O)cc(OC)c1OC 13750651 WHWIHFFIJORWIW-YVVITCHPSA-N 454.592 4.155 0 40 JIAB CCc1cc(C(=O)N(C)CC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc1C 14076436 SPLDEQAHKVMFJW-UHFFFAOYSA-N 488.963 4.107 0 40 JIAB COc1cccc(-n2nc(C)c(CCC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C)c1 14202180 XDIMWVLDYYEZFO-UHFFFAOYSA-N 487.526 4.193 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14413108 CQVZASRADCQMKM-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CN3CCCCC[C@H]3c3ccc(OC)cc3)cc2)CC1 15105814 GNPMGRZRTYBHGZ-SANMLTNESA-N 450.627 4.393 0 40 JIAB O=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1Cc1ccc(Cl)cc1 15979460 WCOCRSDTGUXBJA-UHFFFAOYSA-N 456.933 4.158 0 40 JIAB Cc1cccc(NC(=O)Cn2nc(Cn3nnc4ccccc43)n(-c3ccccc3)c2=S)c1 16769494 SRJMWNAMNOIUIU-UHFFFAOYSA-N 455.547 4.143 0 40 JIAB COc1cc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc(OC)c1OC 16841468 NFFHJXRDBYKZFD-UHFFFAOYSA-N 468.510 4.292 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)c2ccc(OC)c(OC)c2)n1 16959584 XVNJKIWUDLGQRB-UHFFFAOYSA-N 461.927 4.256 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccccn2)CC1 20677205 DAQBNOVCGOZLKI-MHZLTWQESA-N 470.573 4.128 0 40 JIAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F 20722056 MBOANVOIPXVEON-LJQANCHMSA-N 473.302 4.278 0 40 JIAB CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)NCc3ccc(F)cc3)N2C1=O 21644365 JOAJKYGAZYQYAH-MGPUTAFESA-N 452.555 4.268 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 22050343 UXTPEHCJSNWFMQ-UHFFFAOYSA-N 453.466 4.344 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3ccc(OCC)cc23)CC1 22574179 BFKZKKCYBVZDRD-UHFFFAOYSA-N 498.601 4.254 0 40 JIAB CCOC(=O)C1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2sc3nc(CC)nn3c2O)CC1 22853521 VGARVDPVDPQFIN-QGZVFWFLSA-N 482.528 4.442 0 40 JIAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 23119073 NJIHUHVHQWTPQV-NRFANRHFSA-N 481.501 4.252 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)CN(Cc1ccc(C(=O)NC)cc1)Cc1ccco1 23146201 PLRBTIDIPDKLEJ-UHFFFAOYSA-N 483.590 4.081 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1 30620421 MAMOORWVJOHXKC-LJQANCHMSA-N 477.586 4.291 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)C1=O 32533246 NAAJHCFIRHTCRZ-SANMLTNESA-N 496.533 4.401 0 40 JIAB CCN(CC)C(=O)[C@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccccc1 32741864 ORWQTYSDDUBJHI-JOCHJYFZSA-N 461.653 4.348 0 40 JIAB CS(=O)(=O)c1ccc2c(c1)CCCN2Cn1nc(Nc2ccccc2F)sc1=S 32916153 FNIMJEBSRZXVNM-UHFFFAOYSA-N 450.586 4.371 0 40 JIAB CCOC(=O)c1c(C)sc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)c1OCC 33533732 POKONVGFDAEEHG-UHFFFAOYSA-N 466.515 4.020 0 40 JIAB CSc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 33746482 JSSVTGULVXPIKJ-AWEZNQCLSA-N 476.601 4.455 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(Cc5ccncc5)CC4)c(C)c3cc12 36370092 FZIFDKVNIXTZBZ-UHFFFAOYSA-N 459.546 4.136 0 40 JIAB biogenic Cc1c(-c2nc(-c3cccc(Cl)c3)no2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 38487762 SAZISLRWNCEFQF-UHFFFAOYSA-N 459.911 4.133 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c(C)c1 40400206 SUOMQBIIONNBEB-OAHLLOKOSA-N 471.439 4.214 0 40 JIAB O=C1[C@@H](Oc2ccc(F)cc2Cl)[C@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48303961 UCWYFZIKBKMUGN-VXKWHMMOSA-N 468.903 4.201 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)[C@@H](C(C)C)N2CCCC2=O)ccc1Cl 58137333 LLMJZRLKKKXNQS-JOCHJYFZSA-N 478.014 4.141 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(C(=O)Nc2ccc(Cl)cc2)CC1 58440781 AAJAUINHWSZPLD-UHFFFAOYSA-N 465.381 4.489 0 40 JIAB CC[C@@H](C)N(Cc1nc(N)nc(Nc2ccccc2C)n1)Cc1nc(N)nc(Nc2ccccc2C)n1 62669708 GHFHULOFJRESAL-GOSISDBHSA-N 499.627 4.126 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1 85342859 MKDKMJXYLDCMKP-UHFFFAOYSA-N 451.342 4.453 0 40 JIAB COC(=O)C[C@@H](c1ccc(C(=O)O)cc1)c1oc(CSc2ccc(C)cc2)cc(=O)c1O 96115483 ISGNLDDLOIZWFC-IBGZPJMESA-N 454.500 4.339 0 40 JIAB biogenic COc1ccccc1N1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(O)cc3)[C@@H]2C1=O 100244521 DJCFEGKCLWXEAB-BDTNDASRSA-N 450.878 4.105 0 40 JIAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 102636578 VSABKAXCBNLEDX-KDURUIRLSA-N 473.451 4.071 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)c1 222686602 SUHDATVUHPSMDU-LJQANCHMSA-N 450.560 4.461 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl 223190221 BTHFPFITSRBIHE-INIZCTEOSA-N 465.015 4.261 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 223423575 MJUJGZLZNJLTGH-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCCNC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1 224199332 BXAUMLKELBJBMU-PTGBLXJZSA-N 485.005 4.326 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c(C)c1 224204527 CXZSYVMCEYMLDU-SFHVURJKSA-N 499.460 4.347 0 40 JIAB CCCC[C@H](CC)CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224366141 SZJXMINJKKDUPZ-KRWDZBQOSA-N 473.477 4.324 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225862523 NREPXXXTOZRKNK-HNAYVOBHSA-N 469.003 4.088 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@](C)(c3ccc4c(C)nn(C)c4n3)C2)cn1 257276027 NSCASGFCNPMVHI-MUUNZHRXSA-N 469.589 4.465 0 40 JIAB CCn1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1 257301315 RXYDBQACGCLHDH-RUZDIDTESA-N 473.017 4.260 0 40 JIAB CO[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3C[C@H](OC(C)=O)[C@@]12C 257348094 BJSZIYQPTILUHA-JITDBLRTSA-N 464.599 4.059 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1Cl 260897674 ONNMLOOYYRXYFB-CQSZACIVSA-N 482.027 4.399 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 260905901 TVAPZZWGMSCORN-SQJMNOBHSA-N 466.578 4.441 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C 260919937 DYZYAJVADMLIDJ-CJFMBICVSA-N 464.587 4.446 0 40 JIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 408680602 NZGGJTURURKLGY-NRFANRHFSA-N 488.537 4.440 0 40 JIAB COC(=O)c1cc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)ccc1Cl 408705030 XHCFXXMZGFNFTG-UHFFFAOYSA-N 458.923 4.207 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2CC)cc1 409347951 NVCXJOOKWOSWPT-UHFFFAOYSA-N 468.579 4.401 0 40 JIAB CCN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnc(C4CC4)nc3)CC2)C1=O 643587492 GBFPMNGNQLLTCC-UHFFFAOYSA-N 476.621 4.230 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc2ccccc2c1 687392 KCWWYQMNEJOGAP-UHFFFAOYSA-N 465.966 4.283 0 40 JIAB CCc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 891313 QYMQSEJMYJJJOK-HXUWFJFHSA-N 479.602 4.240 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913750 YXZAXSTXKIXUJC-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB COc1ccc(CN(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 921695 QTKHSSXUQJWWTB-RUZDIDTESA-N 458.562 4.318 0 40 JIAB Cc1ccc2c(c1)cc(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)c1nnnn12 1377023 PQUAIWPTQLFBEY-UHFFFAOYSA-N 457.559 4.020 0 40 JIAB COC(=O)c1ccc(NC(=S)N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 3130947 MHYVQFCSJHZGDO-INIZCTEOSA-N 490.796 4.382 0 40 JIAB CN(C(=O)c1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 3256316 FFLWITFZXCNZAM-UHFFFAOYSA-N 452.894 4.041 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1Cl 3408693 MLVZUQQQNSCESK-UHFFFAOYSA-N 460.943 4.095 0 40 JIAB O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccc(Cl)cc3)c12 3538622 YSVFOXVFUAAHED-UHFFFAOYSA-N 452.967 4.333 0 40 JIAB Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 4199847 IMDMMHSHFQTNPS-NEPXVJNWSA-N 457.548 4.414 0 40 JIAB CCCCOC(=O)[C@H](C)OP(=O)(O[C@@H](C)C(=O)OCCCC)O[C@@H](C)C(=O)OCCCC 4403790 ZGIIWZSNYWTICC-BZSNNMDCSA-N 482.507 4.340 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cc2ccccc2cc1O 6905434 OYFKXHJXMHHWLZ-UHFFFAOYSA-N 494.573 4.198 0 40 JIAB Nc1c(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 8671298 NYWMABPAQTXYCQ-UHFFFAOYSA-N 488.375 4.455 0 40 JIAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 8677475 ZKAFNBORROTXIX-UHFFFAOYSA-N 456.498 4.151 0 40 JIAB CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)nnc1C1CC1 8771826 IBZRTSWFJSNJFG-DEOSSOPVSA-N 478.618 4.459 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccccc4F)c(F)c3)CC2)c1C 8810775 QBSKJQBXWLZMJA-UHFFFAOYSA-N 485.556 4.345 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)C(C)C)cc1 8860924 GGNPIEFRIRGMTA-QHCPKHFHSA-N 461.566 4.073 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8868849 LTXHXGNRGPNNSR-XMMPIXPASA-N 464.562 4.477 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 8883398 UWGMPKIFAZQJNR-UHFFFAOYSA-N 492.620 4.001 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)c3cc(I)ccc3Cl)c2C(N)=O)C1 8901427 KSXSIOYISYOYCG-QMMMGPOBSA-N 474.751 4.482 0 40 JIAB Cc1cc(C)nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 9096860 LOMLBMKLBKLRGS-UHFFFAOYSA-N 469.032 4.042 0 40 JIAB O=C(CSc1ccc2c(c1)CCC2)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9218083 SOFGJDDOELOJLN-UHFFFAOYSA-N 496.610 4.478 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2nnc(-c3ccc(Br)cc3)o2)C1=O 9218844 PLCVDJYDVKWOEO-NRFANRHFSA-N 467.279 4.213 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1ccc2c(c1)OC1(CCCC1)O2 9222640 YKJCDPWZZCIHNK-UHFFFAOYSA-N 453.476 4.238 0 40 JIAB COc1ccc2cc(CNc3ccc(OC)c(OC)c3)c(=O)n(CC(=O)Nc3cccc(F)c3)c2c1 9225555 UWCGDFGEDPSWKA-UHFFFAOYSA-N 491.519 4.417 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3cccs3)=NN2C(=O)CNCCO)cc1 9260597 LVZYWKQIUKJRFJ-DEOSSOPVSA-N 485.613 4.169 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9337499 KLWLBSIBOUWLOM-GDLZYMKVSA-N 484.600 4.256 0 40 JIAB CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccccc3F)n2C[C@H]2CCCO2)c1 9562486 ILFKNXUEYSOVHA-KAMJJXHCSA-N 461.584 4.017 0 40 JIAB CCn1cc(C(=O)Nc2ccc(Br)cc2C)c2nn(-c3ccccc3)c(=O)c-2c1 9661470 ITOPQYODOAPRRO-UHFFFAOYSA-N 451.324 4.482 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4cccc(Cl)c4)cc32)cc1 9739120 GMJZLRGEVBYUCQ-UHFFFAOYSA-N 483.977 4.367 0 40 JIAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)c2cccs2)cc1 9741868 ORZZXCADWVRLLD-OAQYLSRUSA-N 463.646 4.475 0 40 JIAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2cccs2)cc1 9741911 HRABYFVEIZVCHR-LJQANCHMSA-N 456.010 4.203 0 40 JIAB COc1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 9792324 KJZJZWNAOZUZET-QFIPXVFZSA-N 497.617 4.354 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 10301045 BJTGASFQFWIJNK-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 10328878 AEFVADTUOCIEND-UHFFFAOYSA-N 495.601 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)cc2C)cc1 10540421 FYZVDGFMNKCBST-UHFFFAOYSA-N 471.667 4.045 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCCC[C@H]3CC)n(C[C@H]3CCCO3)c(=O)c12 11772362 HRLDVFWYIHSPNL-IAGOWNOFSA-N 463.669 4.391 0 40 JIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 12344820 IXZWDFHRFJLXOT-QHCPKHFHSA-N 467.522 4.168 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCC3(N4CCCCC4)CCCCC3)c2)cc1 12521193 DGXGJHOESLHLCN-UHFFFAOYSA-N 485.650 4.415 0 40 JIAB CCCCn1c(COC(=O)C2(c3ccccc3)CCCC2)nc2cc(S(N)(=O)=O)ccc21 12530265 DCIWLNJOIUWBCJ-UHFFFAOYSA-N 455.580 4.039 0 40 JIAB O=C([C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccccc1)N1CCOCC1 12554090 OPYVYZRULQWCFK-JOCHJYFZSA-N 457.559 4.022 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)nc2c1 12689666 OKJRDZVSDKQNPM-UHFFFAOYSA-N 461.590 4.091 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3ccc(OC(C)C)cc3)c(C(=O)N3CCOCC3)sc2n1 12751475 BNEOICHLUFMYMW-UHFFFAOYSA-N 453.564 4.425 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(Br)cc3)n[nH]2)cc1 12797972 AFNNHESPUZWBSV-NSHDSACASA-N 460.357 4.312 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc([C@H]4COc5ccccc5O4)n3C)on2)cc1 13028741 VUXCXZKZALZADJ-LJQANCHMSA-N 463.519 4.022 0 40 JIAB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)n2)cc1 13113158 MLUWIUGUKYTATK-LBPRGKRZSA-N 455.609 4.050 0 40 JIAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 13165124 AQEBRZBBYAIVAQ-UHFFFAOYSA-N 455.561 4.400 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501847 CHJGPSKEEHEGKV-QFIPXVFZSA-N 498.605 4.235 0 40 JIAB COc1ccc(OC)c([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3cccc(C)c3C)CC2)c1 13504707 VHUVIEZIMDPISM-NDEPHWFRSA-N 498.631 4.267 0 40 JIAB Fc1ccccc1[C@H](c1nnnn1CCc1ccccc1)N1CCN(c2ccccc2F)CC1 13505527 MMYJGHFPTJGBSV-RUZDIDTESA-N 460.532 4.106 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(F)cc1 13576745 UNILGZQMDMOAJV-KRCALCKTSA-N 483.609 4.021 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)c1nnc2ccccn12 13607120 DGHLNHMWNSUGMY-SFHVURJKSA-N 454.987 4.409 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)ccc1Cl 14153791 RDBPETINRQYDCL-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(F)cc1 14406733 NVVIFQHIHLPXRX-JOCHJYFZSA-N 482.512 4.019 0 40 JIAB O=C(Nc1ccc2c(c1)CCC2)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 14664913 FLBOMTMJJYHVLV-UHFFFAOYSA-N 452.498 4.234 0 40 JIAB O=C(CNC(=O)c1ccc(Br)cc1)OCC(=O)N(C1CCCCC1)C1CCCCC1 15587160 NNZMRIZNGKTSNM-UHFFFAOYSA-N 479.415 4.216 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCC2(N(C)C)CCCCC2)c1 15934952 FDSZERGQQQKTOV-UHFFFAOYSA-N 480.030 4.144 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)C1 16753727 VIWWKUNYYUOVTA-AWEZNQCLSA-N 460.939 4.119 0 40 JIAB Cc1ccc(-c2nnc(Nc3ccc(F)cc3)c3ccccc23)cc1S(=O)(=O)N1CCN(C)CC1 16945834 RUQNUXBKVFXEOL-UHFFFAOYSA-N 491.592 4.424 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 16957239 JQPYOIPTIXYVIR-XMMPIXPASA-N 473.529 4.378 0 40 JIAB COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CSc2nc(C)cc(C)n2)cc1=O 17014043 MFBRNMIXXXEJIP-UHFFFAOYSA-N 494.495 4.093 0 40 JIAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4cc(F)ccc4C)c3=O)n2)cc1 17121296 HKAZTFUWOHOXHS-UHFFFAOYSA-N 462.481 4.277 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 18233033 COAODLVMUSFJLL-ZDUSSCGKSA-N 465.333 4.367 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499556 PZERERFHTDIIDM-VWLOTQADSA-N 491.684 4.316 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 20022328 ILVRYTOMENIUPW-HSZRJFAPSA-N 450.560 4.368 0 40 JIAB COc1ccc(-c2c(-c3ccc(OCCN4C[C@H](C)O[C@@H](C)C4)cc3O)n[nH]c2C)cc1OC 20589468 WSJUCSXIMJRREC-IRXDYDNUSA-N 467.566 4.263 0 40 JIAB CCN(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(Br)cc1 22536297 OACAALKFKZYRSU-KRWDZBQOSA-N 467.429 4.262 0 40 JIAB O=C(c1ccccc1OC[C@H]1CCCO1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 23671309 XRCDVVXZUQGMLA-JOCHJYFZSA-N 463.603 4.326 0 40 JIAB Cc1ccc(Nc2nc(CSc3nnc(NCCCN4CCOCC4)s3)cs2)cc1 25764730 DRXOUQZDAQDBFX-UHFFFAOYSA-N 462.670 4.473 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccccc1Sc1ccccc1 28207550 UUOAMNVMCWGKHC-UHFFFAOYSA-N 456.589 4.414 0 40 JIAB COc1cccc(-c2nc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)cs2)c1OC 29632245 RNJBKILHXRGEOB-UHFFFAOYSA-N 453.612 4.371 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32719036 LBNSJZZHIHLGKT-GOSISDBHSA-N 455.511 4.493 0 40 JIAB NC(=O)CCc1nnc(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)n1C1CC1 32895032 JOOCJTVOYUFNQA-QFIPXVFZSA-N 454.527 4.070 0 40 JIAB Cc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3Cc3ccc(F)cc3)CC2)o1 33302390 NEKNRIJRWKQZMI-UHFFFAOYSA-N 480.565 4.080 0 40 JIAB COC(=O)[C@H](Cc1ccc(OCc2ccccc2)c(C(C)=O)c1)NC(=O)OCc1ccccc1 34187564 JZMQRDHUCGTNDC-DEOSSOPVSA-N 461.514 4.479 0 40 JIAB in-vitro CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 34745294 BBMWBXVEKAWHPA-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 43716771 FWYCQVIDSJZTIO-NDBXHCKUSA-N 468.484 4.233 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N[C@H](C)CCc3ccccc3)c2=O)cc1C 57427032 NYCDTZOECRMZTD-HXUWFJFHSA-N 475.614 4.027 0 40 JIAB CCOc1cc(C(=O)N[C@@H](C)c2cc(F)ccc2N2CCN(C)CC2)ccc1OCc1cccnc1 62591988 LWRMXZVQFFHSGJ-FQEVSTJZSA-N 492.595 4.441 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3OC)n(Cc3ccccc3Cl)c(=O)c21 64817303 BIKPDQFMECPVLG-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB Cc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 96809889 BWDGFQLLIPUIMA-HXUWFJFHSA-N 453.999 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(Br)cc2)cc1 100623001 HBCMAXVWDVGCAR-LZJOCLMNSA-N 477.424 4.258 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3cccc(OC)c3OC)[C@@H]2C1=O 101025744 VANPQKMLYDGWDM-ARNLJNQMSA-N 474.513 4.154 0 40 JIAB O=C(Cc1nn(Cc2ccccc2)c(=O)c2ccccc12)NCCc1c[nH]c2ccc(Cl)cc12 101713842 JGZGJJWCUWLGKA-UHFFFAOYSA-N 470.960 4.481 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102162785 BOGOVMWWRNKROX-WEJAWSEMSA-N 484.552 4.309 0 40 JIAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](Sc3[nH]c(=O)sc3[C@@H]2/C=C/c2ccccc2)C1=O 105396153 ACHCBYBCHFOCKE-OOBJGHPNSA-N 492.578 4.074 0 40 JIAB Cc1nc(S(=O)(=O)CCCS(=O)(=O)c2ccccc2)n([C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C 109048901 AOVAPDSMHCEHFR-AQCRLBJHSA-N 464.653 4.135 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)c(C)c2)cc1 222762046 XDZOBNBTZQQXNL-IBGZPJMESA-N 450.560 4.461 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 222884413 FOQAEILXGIDZAP-QFIPXVFZSA-N 491.426 4.477 0 40 JIAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224490590 YMTFDJAHCKQFJH-WOJBJXKFSA-N 457.397 4.469 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 224543379 WMMIROVTHYDCEA-NRFANRHFSA-N 461.400 4.408 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224768036 QWTIEUDVLKFBGG-JOCHJYFZSA-N 458.574 4.355 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc(F)c(Cl)c1 224809385 CJIIHLCUQVBBMJ-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225245072 WVGUXBUYBBCXQA-FQEVSTJZSA-N 462.612 4.134 0 40 JIAB O=C(O)CN(Cc1ccc(F)cc1Cl)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 257220925 DMUSHVXQHWBLOA-OREJSRFESA-N 466.912 4.063 0 40 JIAB Cn1ccnc1-c1nccnc1C1CCN(C(=O)c2ccnc(Cc3cccc(F)c3)c2)CC1 257226746 FLYIOMNPWVLQLC-UHFFFAOYSA-N 456.525 4.022 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)C(C)(C)NC(=O)Cc2ccccc2)C1 257265202 LXSIHZOOCISSSB-JOCHJYFZSA-N 472.589 4.421 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccc(-c3cncnc3)nc2)C1 257304474 SLVNVMXQHJCOTR-HXUWFJFHSA-N 452.518 4.449 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 408547911 OMFZARLCOVVBOJ-UHFFFAOYSA-N 483.565 4.046 0 40 JIAB CCCCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(OC)ccc3OC)C2)cc1 408550223 BPNJDSDLZSCHED-LJQANCHMSA-N 460.596 4.086 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)ccc21 408592881 MEYJYOFRRJCBQY-KRWDZBQOSA-N 465.575 4.437 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408649321 XSAFDEICBVIWDS-WMZHIEFXSA-N 470.525 4.275 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408661930 WLRLIADWHKAKSJ-UKRRQHHQSA-N 479.758 4.194 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Cl)c(Cl)c1 409126351 HOEVUUJLQNVFCK-NSHDSACASA-N 486.149 4.291 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Cl)c1OC(C)C 409237327 IBZARGGIJZUYBU-WOJGMQOQSA-N 487.940 4.066 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccs2)C[C@@H]3c2ccccc2)c1 585107516 YRRVXJMCROODBE-SQHAQQRYSA-N 460.599 4.402 0 40 JIAB CN(C)S(=O)(=O)N1CCC[C@@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 643550319 CJPKSGBVZJVDFR-KRWDZBQOSA-N 475.615 4.149 0 40 JIAB CN(CCC(=O)N1CCOCCOc2ccccc2Oc2ncccc2C1)c1ccc(F)cc1 643573316 AUBRCKHOCFBAKZ-UHFFFAOYSA-N 465.525 4.277 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc2c1 875542 JCSKIKWNERGVAR-UHFFFAOYSA-N 482.625 4.205 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3Br)n2C)n1 907029 LXZBQKQXPHDUDU-UHFFFAOYSA-N 479.429 4.008 0 40 JIAB COc1cc2cc(C)c(SCC(=O)N3CCN(c4ccccc4OC)CC3)nc2cc1OC 933036 OLTMMPSAXDNNDK-UHFFFAOYSA-N 467.591 4.010 0 40 JIAB O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@@H]1CCCO1 953983 XWOAKFYVXMTWJJ-DFBJGRDBSA-N 473.554 4.399 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc(=O)c2cc1Cl 2349942 WYPWQOAHSQDHAB-AWEZNQCLSA-N 474.966 4.428 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1OCC 3336357 NIGXWCRNSQIRRJ-INIZCTEOSA-N 479.554 4.352 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 4084576 XCLKXBAIDKJNLK-UHFFFAOYSA-N 490.350 4.407 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1C(F)(F)F 8666634 JZKOFLSWPGMBPZ-UHFFFAOYSA-N 469.419 4.421 0 40 JIAB COc1ccc(N2C(=O)N=C(O)[C@@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 8695459 PVNMVFRRIYFKFD-YWEHKCAJSA-N 482.540 4.056 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N(C)Cc2sccc2C)nnc1N1CCCCC1 8710851 MBVOVDHQZQLCTA-UHFFFAOYSA-N 471.652 4.387 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 8778286 JOQFUKSSVMVYRH-UHFFFAOYSA-N 469.651 4.053 0 40 JIAB CC[C@@H](c1nnc(S[C@H](C)C(=O)N2CCc3ccccc3C2)n1Cc1ccccc1)N(C)C 8849967 BEUOCHDCAHZNFE-XXBNENTESA-N 463.651 4.405 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1 9009900 RWYODHDVICUORP-CWTOASCOSA-N 492.531 4.171 0 40 JIAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1 9160640 HOIFOZWVLZRLPK-UHFFFAOYSA-N 470.360 4.102 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 9467496 NUOCNJAFXXEDPR-OAHLLOKOSA-N 455.511 4.268 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(C)cc3)C2=O)cc1 9490936 UFIHQRYQFXKHCS-IRPSRAIASA-N 496.567 4.149 0 40 JIAB O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccc(F)cc1 9546286 YMNRNCWESJVNPE-UHFFFAOYSA-N 490.456 4.326 0 40 JIAB COC(=O)c1c(COC(=O)Cc2n[nH]c(=O)c3ccccc23)nc2ccccc2c1-c1ccccc1 9634629 DHTIEEMCVXJWGC-UHFFFAOYSA-N 479.492 4.211 0 40 JIAB Cc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc5c(cc4nc3Cl)OCO5)C2)cc1 9638717 LIXTVBDZZPQGMI-IBGZPJMESA-N 465.893 4.468 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1ccccc1N1CCCC1=O 9653629 SVWWZSKHGNPIIE-UHFFFAOYSA-N 468.145 4.356 0 40 JIAB CCOc1cc2c(cc1CNc1cnn(-c3nc4ccccc4[nH]3)c(=O)c1Cl)O[C@@H](C)C2 9728464 MPZCXDXVLRSXCX-ZDUSSCGKSA-N 451.914 4.096 0 40 JIAB O=C(NCCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1ccc(Br)cc1 9764638 MQPAIYQERBUZBY-LJQANCHMSA-N 473.367 4.094 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(OC)c(OC)cc3c2=O)cc1 9859035 FVRMTNPLJAVAAB-UHFFFAOYSA-N 463.555 4.462 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2cccs2)c1C 9987466 WEBZIXOOWOBWIB-UHFFFAOYSA-N 453.593 4.482 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccccc2)CC1 10012572 UBJRPFLCGDUOMI-UHFFFAOYSA-N 475.614 4.335 0 40 JIAB CCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 10249680 PMTOZCNTWRQPHK-UHFFFAOYSA-N 459.550 4.421 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 10301290 OBNVKAWGUFELGR-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1 10444335 XRFQSFJKHIUMLV-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1cc(NC(=O)CN2CCN(C(=O)C34C[C@H]5C[C@@H](C3)CC(c3ccc(C)c(C)c3)(C5)C4)CC2)no1 10807681 IELGLTKXGQXLBM-RJAVSUSUSA-N 490.648 4.221 0 40 JIAB CCc1ccc([C@@H](NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C(C)C)cc1 10847328 XPOCDFQYMCYYGY-NRFANRHFSA-N 474.531 4.435 0 40 JIAB C[C@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10898385 LFGROHABAAXEJZ-RTGRKSDTSA-N 476.982 4.098 0 40 JIAB COc1ccccc1-n1ncc2c(O)nc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc21 11027552 XPVVENGBGKWGNE-UHFFFAOYSA-N 455.927 4.222 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)c1 12561158 CMNGWHWJHWLGEM-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB O=C(COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2)NCC(F)(F)F 12565986 ZWAJQTUAMXTSPA-UHFFFAOYSA-N 459.445 4.365 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccccc2)c1 12756755 PRZQNNSGQNZVJB-PKTZIBPZSA-N 490.629 4.476 0 40 JIAB COc1ccc(CN(C)C(=O)Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1F 12807879 PYRYOFAYRXWFJA-UHFFFAOYSA-N 451.523 4.240 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC(C)C)nc3sc4c(c3c2=O)CCCS4)cc1 12867244 RYJFZVVXMSPYGR-UHFFFAOYSA-N 461.634 4.111 0 40 JIAB Cc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1I 12922670 KXGKFSPHNUJUIN-UHFFFAOYSA-N 466.363 4.261 0 40 JIAB CC(C)c1ccc([C@@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 13059668 WXWBNOIUICGTND-OAQYLSRUSA-N 471.667 4.117 0 40 JIAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506847 VFVCDRXSGCABQG-AREMUKBSSA-N 487.556 4.045 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1 13506900 FRPRLSRIWGICMP-VWLOTQADSA-N 477.536 4.290 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)Cc3csc(-c4cc(OC)c(OC)c(OC)c4)n3)c2c1 13686454 WAUYHKAZEDAJME-UHFFFAOYSA-N 481.574 4.227 0 40 JIAB Cc1nc(-c2cccc(NC(=O)Cn3nnc(-c4ccc(Br)cc4)n3)c2)cs1 14094076 NECXIGGEWGROKQ-UHFFFAOYSA-N 455.341 4.173 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC(C)C)nc3sc4c(c3c2=O)CCC4)c(C)c1 16772570 XLTONJMGEVCKLG-HNNXBMFYSA-N 484.647 4.268 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2F)CC1 16846369 VIDPMDNOABYZIA-UHFFFAOYSA-N 479.986 4.304 0 40 JIAB CCc1ccc(N2CN(CCCN3CCOCC3)CN(c3ccc(CC)cc3)C2=S)cc1 19899447 DXHSKCJRKRQBEA-UHFFFAOYSA-N 452.668 4.362 0 40 JIAB CCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 20018537 NGAKLUZJCLSSQF-UHFFFAOYSA-N 475.010 4.297 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 20082835 COGIJESSQTXDPU-RUZDIDTESA-N 485.636 4.106 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1OC 20492523 TTXJIXUNSDMNMD-UHFFFAOYSA-N 468.575 4.360 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1Cl 20528475 QSEWIDQYOILBOL-UHFFFAOYSA-N 455.864 4.202 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)N[C@H]3CCc4ccccc43)c2n1 21655155 NJCIPXSUVPQVJV-QHCPKHFHSA-N 495.514 4.365 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(-c4ccc5c(c4)OCCCO5)n3C)n2)cc1OC 21723291 GIQSUOKTXXUWNF-UHFFFAOYSA-N 481.534 4.003 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)C2CCCCC2)cc1 22536452 OACLUPYLUIVGMS-GOSISDBHSA-N 462.587 4.425 0 40 JIAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 22678124 QVKHDQFAPFTRNT-UHFFFAOYSA-N 471.535 4.202 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23983810 XUYJBHFMPCOZLB-UHFFFAOYSA-N 492.626 4.055 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 24189738 LSJKBFOOZSNFEY-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607314 SROXRVNFUONTLJ-UHFFFAOYSA-N 492.041 4.003 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3cccs3)N(C)C)c2)c1 27677687 TVWCKPUXLFESAD-NRFANRHFSA-N 457.621 4.198 0 40 JIAB O=C(NCCCN1CCCCCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 30755725 VDXIZJIMJHQEPA-UHFFFAOYSA-N 450.004 4.137 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C1/C(=O)N(CC(=O)O)C(=O)c2ccccc21 32741440 SQQYBUUOYGUOIC-BUVRLJJBSA-N 493.519 4.215 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CCCn1c(C)csc1=O 32747830 ZSWPVZNYBDWDQP-UHFFFAOYSA-N 496.010 4.100 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 32832330 RBRFEIIUCMJKMI-IAGOWNOFSA-N 489.016 4.279 0 40 JIAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1ccc(C(C)C)cc1 32984905 MTCQDNBKRIQAHH-UHFFFAOYSA-N 490.581 4.385 0 40 JIAB CCCC[C@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 36055846 NNYGXAAMUGIMTC-WCYRKSIYSA-N 453.579 4.373 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 44948705 JJGJBHIXFANUML-QWHCGFSZSA-N 475.394 4.043 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O)Nc1ccc(Br)cc1 46005155 MMPIPCAGADRUMH-UHFFFAOYSA-N 457.715 4.218 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)cc1OC 62590073 FVSPGHGRZQGSFS-UHFFFAOYSA-N 486.322 4.395 0 40 JIAB CCOc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 67261319 YMGIWJCBQVTFNR-UHFFFAOYSA-N 459.531 4.121 0 40 JIAB COc1cccc(Cn2c(SCC(=O)NCCCc3ccccc3)nc3ccsc3c2=O)c1 67689954 ZJUZSWVRLXSESN-UHFFFAOYSA-N 479.627 4.356 0 40 JIAB COc1ccc(-c2cc(N3CCC[C@H](C(=O)NCCc4c[nH]c5ccccc45)C3)ncn2)cc1 77191914 WIZZVAUQTURRGE-NRFANRHFSA-N 455.562 4.209 0 40 JIAB Cc1c(CCC(=O)N2CCN(c3ccccn3)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 94993085 BUSPJFLBPXTSIQ-UHFFFAOYSA-N 471.557 4.403 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1 141132929 YPKNVHDSQADNKS-HSZRJFAPSA-N 485.584 4.033 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=S)S[C@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1 215760905 KXMOTWADYCAWNK-FQEVSTJZSA-N 488.034 4.015 0 40 JIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222894824 VNUBLVFPDMIORX-VQTJNVASSA-N 451.504 4.121 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 223464396 XROZENKTHYASFC-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1ccccc1OC[C@@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1 223512376 WHNKRWFBNAWNDQ-AFDUHFSSSA-N 450.560 4.420 0 40 JIAB Cc1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1Cl 224173083 UUMNBWMIOCLWFE-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 225087951 BAXTYBWXFVCQRH-HXUWFJFHSA-N 466.603 4.471 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225469448 YCNMGBHDWVJUKG-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB CC[C@@H](NC(=S)Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(S(C)(=O)=O)cc1 225725598 YDCRAZGACSBBNB-OAQYLSRUSA-N 459.637 4.154 0 40 JIAB CC(=O)N1CCN(C(=O)C2(c3ccccc3)CCCCC2)C[C@H](Cc2cnc3[nH]ccc3c2)C1 257220704 DLTZIFMNUNYNSK-HSZRJFAPSA-N 458.606 4.314 0 40 JIAB O=C1O[C@]2(CCN(Cc3ccccc3OCCN3CCCC3)C2)CN1c1ccc(Cl)cc1 257253763 KAEYCKGIZYEPCR-VWLOTQADSA-N 455.986 4.416 0 40 JIAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccc(F)c(F)c2)C1 257263742 LRFLBTJOJFQQNU-JWQCQUIFSA-N 452.501 4.349 0 40 JIAB NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(c3ccc(F)cc3)CCCC2)c1 257301970 SAUQDLUTZIPOQN-QFIPXVFZSA-N 473.552 4.139 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260761954 FHPZUIFDGCOVQH-UXHICEINSA-N 483.030 4.478 0 40 JIAB Cc1ccc(CN(CC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)cc1 260843198 PCEWZBOOODHYBA-QFIPXVFZSA-N 456.608 4.100 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)sc2c1CCC2 408629731 HAUJFZYEOKYCCB-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)ccc1OC 408633856 QAAHYDDBXYMIOV-OCKHKDLRSA-N 458.492 4.379 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 408660467 LPSYUMDXWDKGLS-SFHVURJKSA-N 463.317 4.330 0 40 JIAB COc1cc(I)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c1O 408824045 PDRUJNNWBDCPJC-ZSOIEALJSA-N 453.257 4.246 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O)N1CCN(c2ccccc2)CC1 409196149 NNOQYLPZNMSYBP-HAVVHWLPSA-N 457.555 4.225 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2ccccc2F)n1C 409355783 DVMIERLCXSYFNI-LLVKDONJSA-N 482.368 4.483 0 40 JIAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1)CC2=O 958317785 NFZQOVFYDXVJFX-DQEYMECFSA-N 475.633 4.017 0 40 JIAB O=C1CC[C@@H](c2nc(CNC3CCC(F)(F)CC3)no2)N1Cc1ccc(OC(F)(F)F)cc1 1775963880 IDKPRKJGVLLIPS-INIZCTEOSA-N 474.430 4.499 0 40 JIAB biogenic,in-vitro COc1ccc(C)cc1NC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCCO4 877407 BGQJKMULPZYZHU-UHFFFAOYSA-N 450.520 4.010 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)cc2c1 880413 MKLRYOYSSQQQSS-UHFFFAOYSA-N 457.486 4.500 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1 882728 BODGZIRRJMQAAK-QFIPXVFZSA-N 450.564 4.384 0 40 JIAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1)c1ccccc1F 900993 YZJLCLOHJXGSDD-UHFFFAOYSA-N 461.540 4.025 0 40 JIAB Cc1nn(C)c(C)c1CN(C)C(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1 901725 XCEUNKKEIKFJKJ-UHFFFAOYSA-N 455.531 4.325 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccc(OC)cc2)cc1 917750 FUHUXBBWFAMRRE-UHFFFAOYSA-N 460.559 4.360 0 40 JIAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(Cl)cc3[nH]c2=O)cc1 931576 KDCQIDFPECTDJS-UHFFFAOYSA-N 485.053 4.330 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1 954706 NPZLXBIEEZRWJO-DEOSSOPVSA-N 452.518 4.488 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc12 1372969 OAEYZQVZZRSETG-UHFFFAOYSA-N 460.557 4.264 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 1373497 XKKLFUIOWIOMSZ-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB COc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(C)=O 2308244 YSNBRBFFSZZMDC-NVNXTCNLSA-N 450.672 4.381 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCc4ccccc4)cc3)ccc12 2633382 ZBRQELCMDVKCIV-UHFFFAOYSA-N 457.482 4.154 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c(OC)c1 3235257 QBXUYVCGMILPKQ-UHFFFAOYSA-N 490.541 4.411 0 40 JIAB Cc1cc(C)cc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)c1 3290637 YWRGTLCUIMPRNE-UHFFFAOYSA-N 455.539 4.391 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccccc1 3487997 JJLUZCNTBCJKSV-QGZVFWFLSA-N 498.988 4.126 0 40 JIAB Cc1ccc(C)c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 3499210 NGTYTDFBBAFNTL-UHFFFAOYSA-N 454.617 4.082 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)c2cc[nH]n2)cc1OC 6282445 CFNNZWFCMGXNGQ-XMMPIXPASA-N 480.540 4.009 0 40 JIAB CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 8456211 NJNHMQHWMOVCTF-UMGGQSCQSA-N 457.548 4.415 0 40 JIAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12 8604438 AXYULVXJKZSRBJ-UHFFFAOYSA-N 479.949 4.384 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 8897783 HWYJOTRRYMYIFC-UHFFFAOYSA-N 499.061 4.420 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3c(F)cccc3s2)c1 9222813 KRQVVBKLCITPQS-UHFFFAOYSA-N 491.610 4.160 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3c(F)cccc3F)scc12 9381326 CHFDCFATBBCKIN-UHFFFAOYSA-N 455.442 4.154 0 40 JIAB COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccc(Cl)c2)ccc1OC(F)F 9579784 OGUFBUDYIZTQSS-QGZVFWFLSA-N 453.898 4.382 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(OC)c(OC)c2)SCC3)cc1 9603101 IYWPXIYFNPCWRA-UHFFFAOYSA-N 499.614 4.027 0 40 JIAB O=S1(=O)CC[C@@H](c2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)C1 9604398 DUSGKARZGLXKRB-QGZVFWFLSA-N 452.561 4.117 0 40 JIAB Cc1sc2ncn(CC(=O)c3cc(C)n(C[C@H]4COc5ccccc5O4)c3C)c(=O)c2c1C 9637331 AWRUBFYEGWKSMI-SFHVURJKSA-N 463.559 4.216 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)N4CCc5ccccc54)cc3C2=O)cc1 9715992 FHDRZAYIEBJJPJ-QGZVFWFLSA-N 484.508 4.021 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NC1CCCCC1 9831450 NKWDULHYGVYNNM-UHFFFAOYSA-N 463.969 4.127 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccc2F)CC1 9969896 IZRGWUKBBDLGLB-UHFFFAOYSA-N 456.543 4.011 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)c1ccccc1 10110195 LGUXBJKMNIAVAT-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(Cl)cccc2Cl)CC1 10303012 VFPGFOKCPLCWJV-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB COc1cc(OC)c([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1OC 10353072 KSYRKLVPBCDBQX-QHCPKHFHSA-N 494.573 4.357 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ncc(C)s3)c2)cc1Cl 10625229 UKBWOBHYGJUZCI-UHFFFAOYSA-N 481.983 4.484 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(S[C@H](C)C(=O)N(C)Cc3ccccc3)nc2c1 10680894 ZKURWLKWDDALLD-GOSISDBHSA-N 487.581 4.312 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCC(NC(=O)c2ccccc2)CC1 10777259 VAZFFSKAGFQRAG-UHFFFAOYSA-N 465.775 4.211 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 11083047 WDFWBTWKEHCYFR-UHFFFAOYSA-N 494.661 4.087 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)O[C@H](C)C2 11235680 VHILIUYUWMOMOK-QGZVFWFLSA-N 484.549 4.382 0 40 JIAB COc1ccc2c(c1)c(CC(=O)O[C@H](C)C(=O)N1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 11444706 TZIBUNVOOUXFCO-QGZVFWFLSA-N 482.964 4.397 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cccc(OC)c3OC)c2)cc1 12631324 FAXVXNXDOUYFIZ-UHFFFAOYSA-N 484.574 4.176 0 40 JIAB O=C(NC1CCCC1)C(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 12640768 YHPRXBDWHVVWSW-HSZRJFAPSA-N 451.542 4.018 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1=O 13010620 DIJINFBLUJGRTP-MRXNPFEDSA-N 480.952 4.333 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1 13038346 PSJOTRZMJXACAQ-HXUWFJFHSA-N 472.636 4.102 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)c2ccccc2O1 13114588 PGLNPFLTRNNCGC-VWLOTQADSA-N 469.541 4.316 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 13128471 RRPAAFFYXFCHCL-KRWDZBQOSA-N 465.579 4.016 0 40 JIAB O=C([C@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCOCC1 13164175 MFXOACPFRFJFDH-QGZVFWFLSA-N 460.353 4.191 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c(OC)c1 13567059 GIGLUXVLWJDVBD-UHFFFAOYSA-N 496.585 4.171 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1O 13645594 PCCSKQZZQYBJDJ-CVGPFBNFSA-N 472.591 4.094 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)C3CC3)c2)cc1Cl 14240671 YEYYXIMAYFREEV-LLVKDONJSA-N 473.378 4.340 0 40 JIAB O=C(C[C@@](O)(c1nc2ccccc2s1)C(F)(F)F)NCCc1ccc(OC(F)F)cc1 14241801 DUFRBJRDIMCARZ-LJQANCHMSA-N 460.424 4.397 0 40 JIAB O=C(COc1ccc(I)cc1)Nc1nnc(SCc2ccccc2)s1 14582497 HYAIGDWVMIVNQG-UHFFFAOYSA-N 483.356 4.453 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCCc3nc(-c4ccccc4)no3)cc2)CC1 15669597 DZJGVISHVLEYLO-UHFFFAOYSA-N 468.579 4.119 0 40 JIAB COc1ccc(CCC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1 15780793 GUKOSUYPEBSNFF-QFIPXVFZSA-N 459.589 4.029 0 40 JIAB COc1ccc(CNC(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)cc1OC 16959913 GVQFLELSMBVLOA-UHFFFAOYSA-N 468.966 4.475 0 40 JIAB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1 17307192 YBORPUNFQPQHJG-DEOSSOPVSA-N 496.527 4.219 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 20047911 YNHZSFMZZDOQOC-UHFFFAOYSA-N 492.956 4.008 0 40 JIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 20493640 NJNSZYPNGPLKGA-GOSISDBHSA-N 466.987 4.319 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1C 21138404 QRSXDJHTFXDRBB-SFHVURJKSA-N 483.908 4.199 0 40 JIAB COc1cc(C(=O)COC(=O)[C@H]2CCCC[C@@H]2C(=O)N2CCc3ccccc32)ccc1OC(F)F 21228351 SEWBQEKKIOEIMI-OALUTQOASA-N 487.499 4.418 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2s1 21633354 BOCRBTYISIYSBL-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 22678329 HJYMUCVJPZJNSS-MHECFPHRSA-N 495.601 4.279 0 40 JIAB COC(=O)C1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851946 ROQNOMBAPLNLTQ-KRWDZBQOSA-N 472.954 4.384 0 40 JIAB C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN([C@H](C)C(=O)Nc2ccc(F)c(F)c2)CC1 22914741 LEUSCTSEXLDSJU-CABCVRRESA-N 475.927 4.374 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1 24608978 OOLJUHQFSQWHJU-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB COc1c(F)c(F)c(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(F)c1F 24840740 YYNUBZNMLTUIQQ-UHFFFAOYSA-N 489.468 4.480 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1OC 25616445 GBFMRWGJKFMCCT-KRWDZBQOSA-N 467.591 4.487 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cccc4c5c([nH]c34)CCCCC5)CC2)c(OC)c1OC 30517094 HXDANILTORMHLP-UHFFFAOYSA-N 477.605 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(F)cc2)cc1OC 30753216 ANBVZOYINVNAPJ-INIZCTEOSA-N 490.528 4.055 0 40 JIAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2c[nH]c4cc(NC(C)=O)ccc24)CC3)cc1 31812983 DFHLFKHFXAYCDG-QHCPKHFHSA-N 476.558 4.442 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc(Br)s3)ns2)cc(OC)c1OC 32593813 RLLKTCYNJZJKHO-UHFFFAOYSA-N 456.343 4.307 0 40 JIAB CC[C@H](OC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)C(=O)Nc1cc(C)on1 32837589 KIMXALMRSGYHNG-DOTOQJQBSA-N 456.326 4.005 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087587 QIHNIEVRYKQDLS-UHFFFAOYSA-N 483.615 4.261 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33615119 IPCNOJMHYVYBJY-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1ccc(Br)cc1F 35503859 JOIWEZJFZHGSFG-UHFFFAOYSA-N 460.288 4.270 0 40 JIAB Cn1nc(-c2nc(-c3ccc4c(c3)OCO4)cs2)cc1NC(=O)COc1ccccc1F 35683171 OCCIPCFJTQUQOK-UHFFFAOYSA-N 452.467 4.096 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC[C@H](C(=O)OC)[C@@](C)(CCC(=O)OC)[C@@H]3CC(=O)[C@@]21C 36372189 MUJZNFJNKKBWJE-GNYBAHEISA-N 478.626 4.356 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2nc(N3CCC(C)CC3)sc2c1=O 38653154 GNWXDJWAZUUICB-UHFFFAOYSA-N 471.652 4.457 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)c4cc(C)cc(Br)c4O)CC3)n2)cc1 40151827 KXKOSGDIPBVHCR-INIZCTEOSA-N 485.382 4.341 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 44903022 IENUUDVBSPWMBG-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 44945745 ZKUXLMAKNPTWSL-MRXNPFEDSA-N 481.014 4.413 0 40 JIAB O=C(N[C@H](CC1CCCCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 58217304 LIYGCTQOBBLUJP-XMMPIXPASA-N 455.624 4.310 0 40 JIAB CCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)cc1 95954693 QOPGCHJERCBECR-UHFFFAOYSA-N 462.594 4.365 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 107546529 GZWDXRYHNVPEIK-MRXNPFEDSA-N 475.574 4.199 0 40 JIAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)ccc1Cl 205795995 OTIICLKKRIBIAB-XDHOZWIPSA-N 488.949 4.435 0 40 JIAB Cc1cccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(=O)(=O)c2ccccc2)c1 223631206 SAHGBKCGOOIBDK-UHFFFAOYSA-N 476.649 4.429 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2Cl)c1 223959894 KTOROXCQQOOWTF-UHFFFAOYSA-N 462.930 4.397 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224025663 YOKDYWDWAPOTTK-BJKOFHAPSA-N 484.537 4.476 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 224143883 NIMUIBODHYZLPG-ZDUSSCGKSA-N 479.813 4.305 0 40 JIAB CCc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 224207816 URMLWAOZVCATIY-IBGZPJMESA-N 499.460 4.293 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccc2ccccc2c1 224315840 ZHBQPIQSBIOOEO-UHFFFAOYSA-N 462.527 4.327 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(C)c(C)c2)cc1)S(C)(=O)=O 224701465 NMDKKOQPKODMHH-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1C(=O)N1CCCCC1 224784830 FBHBIOYSAUIWBM-UHFFFAOYSA-N 487.691 4.109 0 40 JIAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)s1 225439071 BGMQXBYMRHAKHA-UHFFFAOYSA-N 454.643 4.166 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225543945 HGYDNZQUUWWLBV-OAHLLOKOSA-N 473.447 4.303 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCOc3ccccc3Cl)ccc2n1Cc1ccccc1 225752305 PSPFXTNHNCPCLY-UHFFFAOYSA-N 474.991 4.122 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cccc(Cl)c2O3)cc1Cl 225828554 BKESPCYZVSRDNO-UHFFFAOYSA-N 456.347 4.191 0 40 JIAB COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 225907226 QABCKDIPWGMUAM-IERDGZPVSA-N 463.361 4.173 0 40 JIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(N2CCCCC2)cc(N2CCCCC2)n1 225992411 MTPCQKDZUHXIPY-UHFFFAOYSA-N 494.709 4.492 0 40 JIAB Cc1ccnn1CCC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257213676 CIQBYYPSUUNNPC-AREMUKBSSA-N 487.044 4.325 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cccc3cccnc23)C1 257246844 IWBHJUMKSCDRRR-JOCHJYFZSA-N 459.590 4.041 0 40 JIAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCc3cccc(F)c3)c2)C1 257266531 MDJZULPFNZSLTR-MHZLTWQESA-N 461.537 4.062 0 40 JIAB CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@H](O)CC)n1 257272688 NDKWPPCHYSSYPW-GOSISDBHSA-N 468.550 4.421 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)c2nc3cc(Cl)ccc3n2C)C[C@@H]1Oc1ccc(F)cc1 257297877 RJDJYFWDXNWWJM-XUZZJYLKSA-N 459.949 4.437 0 40 JIAB COc1ccccc1Oc1cccc(C2CCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)n1 257332291 XWPUXNNGBGIHPP-UHFFFAOYSA-N 474.561 4.134 0 40 JIAB COc1ccc([C@H]2CN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)CCN2C(C)=O)cc1 257334022 YEEMTYRRKCVPSO-AREMUKBSSA-N 458.562 4.056 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1 260836452 PRVCKAFEUGGJAF-LJQANCHMSA-N 480.586 4.223 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 260848698 PAWBAVIFNDXCSW-CJFMBICVSA-N 464.587 4.180 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 408546174 RFBLPEKRKJWKAX-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(Cl)cc1Cl 408548035 CEDVCGJNOOXEPD-CAOOACKPSA-N 479.316 4.037 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21 409141255 HKEAGEGBPLRXRV-KQWNVCNZSA-N 477.586 4.073 0 40 JIAB NC(=O)c1c(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)sc2c1CCCC2 409167974 KGXPGKYDXNFXFA-UHFFFAOYSA-N 498.630 4.341 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O 409221196 MKMQMMAPNIRKOR-OEAKJJBVSA-N 498.514 4.369 0 40 JIAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409342549 GVHSFQNAIPFMCT-UHFFFAOYSA-N 484.578 4.182 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)c1cnn3c(-c4ccccc4)ccnc13)c1ccccc1O2 518963586 AYJLNUGBWQDNEE-QFIPXVFZSA-N 453.546 4.114 0 40 JIAB COc1ccccc1N(C)CCC(=O)N1CCN(CC(C)C)CCCN(C(C)=O)c2ccccc2C1 2037916242 YYQHLRDJEIUMAI-UHFFFAOYSA-N 494.680 4.265 0 40 JIAB CC(=O)N1CCC2(CCCCN(CCc3ccccc3)CCOc3ccccc3C(=O)N(C)C2)CC1 2037978138 CXSRDNUYYUSNQV-UHFFFAOYSA-N 491.676 4.495 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc(F)cc3)cc2c1 918253 TVHZKCKFWGTUGH-UHFFFAOYSA-N 458.536 4.128 0 40 JIAB COc1ccc(NC(=O)N(Cc2ccco2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 1335696 ACGRZGLGONQAHR-UHFFFAOYSA-N 463.490 4.381 0 40 JIAB COc1ccc(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)NCc2ccccc2)cc1 1409889 TUYZRJREHLWBBB-PNHLSOANSA-N 478.961 4.267 0 40 JIAB CCOc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@@H]2C 2227396 AQNIEKFTZKCKJE-HAWMADMCSA-N 480.586 4.422 0 40 JIAB CCOc1cc([C@@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)ccc1OC(C)=O 3640739 PVDCYPLPCMZVMO-QHCPKHFHSA-N 480.546 4.419 0 40 JIAB O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[nH]1)NCc1ccco1 6498533 IAIQEWHNKXDVFR-UHFFFAOYSA-N 466.466 4.067 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccc(O)cc1 6878381 STPWYMYFAYTODS-UHFFFAOYSA-N 494.358 4.314 0 40 JIAB Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(-n2nc3ccccc3n2)c1 8425634 WDOLMGDTFOLGRD-UHFFFAOYSA-N 476.558 4.123 0 40 JIAB COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@@H]3C2=O)cc1 8691721 GZCHQBUGYHLBKE-NGSHPTGOSA-N 452.510 4.079 0 40 JIAB CC[C@H](N1C(=O)N[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8868599 IURLZLXNDXHRJK-KFZWSAGZSA-N 481.490 4.361 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc(=O)c2c1 8917632 KOJACCKIJGHAIG-MRXNPFEDSA-N 454.548 4.028 0 40 JIAB COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc4ccccc4c3)C2)cc1 9090384 RSBQWAJYRXNILQ-IBGZPJMESA-N 467.547 4.058 0 40 JIAB CC[C@@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(F)cc1F 9095887 YLKFLWOXTDLGPW-GOSISDBHSA-N 493.967 4.229 0 40 JIAB CCn1c(SCC(=O)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9200074 VRUZETSRJJDYOU-UHFFFAOYSA-N 495.626 4.205 0 40 JIAB Cc1ccc(COc2ccccc2/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1 9260576 WQTJYPATCWXPJW-HZHRSRAPSA-N 455.514 4.414 0 40 JIAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)c(C)c1 9283302 SZWUIUXINFOEDH-KRWDZBQOSA-N 477.538 4.173 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1nnc2n1CCCCC2 9514729 YXHCQDUNNLXSKW-UHFFFAOYSA-N 481.578 4.005 0 40 JIAB O=C(CN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1)Nc1cc(Cl)c(Cl)cc1Cl 9593693 CKNAFKPGODZAFH-CQSZACIVSA-N 461.798 4.275 0 40 JIAB O=C([C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1)N1CCOCC1 9643652 HIHNBPAPZRGXEC-QFIPXVFZSA-N 475.549 4.161 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1 9742137 RPTDLTNFLFUXLA-SFHVURJKSA-N 486.663 4.493 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(Cl)cc2)c1 9907851 QWGZSEAHMAFWAT-UHFFFAOYSA-N 477.948 4.341 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)Cc3ccc(OC)cc3)n2)cc1 9948471 DKNGUOYMCFOVSY-UHFFFAOYSA-N 487.560 4.411 0 40 JIAB CCCCn1c(CSc2nc3ccccc3o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9949595 PMYGTXITJPXVQO-UHFFFAOYSA-N 486.619 4.291 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10334519 IPXOFBBRUJNRJH-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 10449596 YHPAIRXPOIWDMT-UHFFFAOYSA-N 468.550 4.399 0 40 JIAB Cc1nc2ccccc2n1CCNC(=O)COc1ccc(Br)cc1Br 10737177 SIHZAZZKASMUHN-UHFFFAOYSA-N 467.161 4.065 0 40 JIAB CC1CCN(c2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2C2CC2)CC1 11378770 ODWIKKBRVMOVLQ-UHFFFAOYSA-N 455.506 4.479 0 40 JIAB O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1nccs1 11695886 LFSFYLDGIITSOD-UHFFFAOYSA-N 456.574 4.097 0 40 JIAB COc1ccc(-c2c[nH]nc2-c2ccc(OCCN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc2O)cc1 11866405 NSBJRYSKLKEOEM-PZJWPPBQSA-N 498.583 4.118 0 40 JIAB Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCCN3CCCC3)c12 12321905 ODUDUPHHLSMGTI-UHFFFAOYSA-N 487.025 4.267 0 40 JIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 12599121 CHSPYTGLYQOECW-UHFFFAOYSA-N 472.523 4.309 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)Cc1cnn(Cc2ccccc2)c1 12615489 ISEHZUSZUQNSTR-UHFFFAOYSA-N 453.518 4.404 0 40 JIAB C[C@@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](C)O1 12775123 MANZKMRXFUFVHF-CHWSQXEVSA-N 476.904 4.409 0 40 JIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 12856024 UIZFJZTVNKGFIU-UHFFFAOYSA-N 492.601 4.156 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1CCCN(C(=O)COc2ccc(Cl)cc2Br)C1 12900669 DBLYRECEZDVYAH-CQSZACIVSA-N 451.748 4.359 0 40 JIAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccccc4OC)=NN3S(C)(=O)=O)cc2c1 13016302 VCOFWXXVEXHMJC-HXUWFJFHSA-N 459.955 4.406 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13023647 LUEIRHVJMSQVBV-VWLOTQADSA-N 470.577 4.214 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1 13027482 FBQMCLSWVXMXMS-UHFFFAOYSA-N 450.583 4.289 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)c1 13097133 LWXUYORIGRHKIC-OAQYLSRUSA-N 486.663 4.411 0 40 JIAB O=C(CN1C(=O)COc2ccccc21)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 13112731 GGCVPWGRAJFNOZ-LJQANCHMSA-N 459.933 4.495 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13506525 LDBFSBQPQLIZHB-VWLOTQADSA-N 490.629 4.405 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507469 YRRTUHWQRNVSGF-DEOSSOPVSA-N 497.592 4.429 0 40 JIAB Cc1cc(N2C(=O)C[C@H](Sc3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)C2=O)no1 13579206 GBDXEAQBFOXZEN-SFHVURJKSA-N 455.923 4.242 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 13682101 RWWBZNMTORHXQT-QGZVFWFLSA-N 478.014 4.068 0 40 JIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)C1 14528867 MMWHRLMHDSCURD-IRXDYDNUSA-N 458.603 4.251 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCOCC2)cc1 15859634 DSLPGECMJLKJBN-NRFANRHFSA-N 470.367 4.216 0 40 JIAB O=C(CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1)Nc1ccc2c(c1)OCCO2 17191655 NBBFMZFXSCKMPT-UHFFFAOYSA-N 474.542 4.229 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 19820640 NNLGQLDBMLPYNK-DNQXCXABSA-N 455.514 4.100 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc(Br)c3)CC2)cc1 20017768 BZWQGDWXMRLIMI-MRXNPFEDSA-N 465.413 4.036 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@H]5CCCO5)ncnc4c23)CS1 20190350 BYKQFKVBNUPFLK-CQSZACIVSA-N 471.652 4.235 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 20467161 LJNKOBFWQCMWNE-GVGXLFMHSA-N 455.643 4.088 0 40 JIAB biogenic,in-vitro Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)CSc4ccccc4)cc3)nc2s1 21633326 FAIUBRFXKYOBNV-UHFFFAOYSA-N 465.556 4.152 0 40 JIAB COc1cc(C(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)cc(OC)c1OC 21735114 ODHLTCWCADOMKR-VWLOTQADSA-N 489.952 4.020 0 40 JIAB CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3cccc(OC)c3)N2C1=O 21936669 FJCFSTQVNPVUJS-AVYPCKFXSA-N 450.564 4.460 0 40 JIAB Cc1ccc(Cn2ccs/c2=N\C(=O)c2occc2CS(=O)(=O)c2ccccc2)cc1 22020358 HRDGHRGZWIXLTH-VHXPQNKSSA-N 452.557 4.214 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2c(F)cccc2F)cc1 22232629 WCOJZRCKNXSSNC-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1 22536642 QHUSDFIPMXBBLX-OALUTQOASA-N 462.587 4.038 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)Nc3ccccc3F)c12 23128260 ILRIONFTRFZCMV-KRWDZBQOSA-N 482.512 4.297 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NCCc3ccc(-c4csc(C)n4)cc3)n2)cc1OC 24658169 WYLRKQRWTGSHRF-UHFFFAOYSA-N 478.574 4.477 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N[C@@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c1 24835859 MSSRPVUEILQDQB-IBGZPJMESA-N 458.628 4.147 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2cccc(Cl)c2N2CCOCC2)cc1 24977076 WRNLUIJRDJFQTA-UHFFFAOYSA-N 494.979 4.488 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCN(Cc1ccccc1)C2 25228227 RTHQXGYNVJLDAQ-UHFFFAOYSA-N 459.637 4.342 0 40 JIAB Cc1nc(C2(NC(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CCCCC2)no1 29059103 BLFRHZDASXOJAG-UHFFFAOYSA-N 454.600 4.192 0 40 JIAB O=C1CSc2sc3c(=O)n(C[C@@H](c4ccc(Cl)cc4)N4CCCCC4)cnc3c2N1 32624532 LPSNMJLOERPWGT-HNNXBMFYSA-N 461.012 4.383 0 40 JIAB Cc1nc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)sc1CC(N)=O 32871361 PQTQCEONEZBRQJ-QGZVFWFLSA-N 455.630 4.452 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)cc(OC)c1OC 33330059 ZIGXMJPSFHDJET-YBFXNURJSA-N 456.520 4.004 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33583745 PGNHEJHSVSYGQG-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 34861551 ANVVUQKZQKKKPH-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C(=O)OC 34910393 VNGWOSSSNUZNMQ-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB CCOc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 36614451 AEMFCFMXFWCPLU-JIUFQBHHSA-N 465.546 4.428 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2cc3cc(F)ccc3s2)ccc1OC 40135174 SAFUDZYLWBFKDX-UHFFFAOYSA-N 450.557 4.010 0 40 JIAB CCN1C(=O)[C@@]2(c3cc(Cl)ccc31)[C@@H](C(=O)Nc1cc(OC)ccc1OC)C[C@H]1CCCN12 40287623 MEJAFJGVDROWMR-DNHRDODTSA-N 469.969 4.042 0 40 JIAB Cc1cccc(-c2nc(S(=O)(=O)c3ccc(F)cc3)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1 44974673 RTJYXKUYXOSPNG-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1cccc(OC)c1)C3 54278245 VFQLWVFYFLENRN-UHFFFAOYSA-N 451.519 4.266 0 40 JIAB CCC(CC)(NCC(=O)NCC(=O)Nc1ccccc1Br)c1ccc(Cl)cc1 58355841 RCCUOXVZGRHTKV-UHFFFAOYSA-N 466.807 4.462 0 40 JIAB O=C1c2ccccc2-c2ccc(C(=O)N3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)cc21 58413954 YIUOIQHDXCLZHT-UHFFFAOYSA-N 472.566 4.276 0 40 JIAB COCCCn1c(=O)c2ccccc2n2c(=S)n(CN(CC3CCCCC3)C3CC3)nc12 58434740 XXCWXMXDNZXXGT-UHFFFAOYSA-N 455.628 4.219 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C 61997534 ACXRFOZINXTJCC-UOXXKCJCSA-N 478.555 4.112 0 40 JIAB biogenic C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1 69627992 NAICSGJAYPKQRA-HNNXBMFYSA-N 497.477 4.116 0 40 JIAB O=C(CN1CCN(c2ccccn2)CC1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 84610234 QCQVXNWZPUIIDE-UHFFFAOYSA-N 462.613 4.340 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCO[C@H](c2cc(Cl)cc(Cl)c2)C1 90613830 OCOCMGDTEMSIFJ-NRFANRHFSA-N 483.417 4.382 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 100892320 VAXCKEORIYXHRH-WZYRSQIMSA-N 491.881 4.380 0 40 JIAB Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)C[C@@]12CC[C@H](CC1=O)C2(C)C 101371477 XSXBZXCCQLVHKC-SZNDQCEHSA-N 467.429 4.096 0 40 JIAB O=C(CN1C(=O)CS/C1=C/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1 105725587 AELJXKHLWQEDJH-WOJGMQOQSA-N 486.796 4.133 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113938188 LPUJNXSDRLZRBT-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(C)c2ccc(C)c(C)c2)C1 222598869 NZPJOOKWHDBUPR-QGZVFWFLSA-N 450.988 4.029 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)cc1 222716492 VPBTWBRJHGMIHZ-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)cc1 223251526 CFYQSFCIFNQVOC-XZOQPEGZSA-N 464.591 4.052 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1Br 223802486 JQEIHPXZJVRFPV-OAHLLOKOSA-N 465.363 4.083 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 223952990 BBHDZBYVCHUYJK-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc2c(c1)OCO2 224027588 DYYYTAVEIVBCPJ-RPWUZVMVSA-N 455.543 4.232 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224125010 AWWWFEOKXCVCJD-SFHVURJKSA-N 467.791 4.425 0 40 JIAB CN(c1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1)S(=O)(=O)c1ccccc1 224656933 LJVJKMGHFABKMT-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc(N3CCCC3)cc1)CN2S(=O)(=O)c1ccccc1 224925506 XKXCPPMGSJSCDS-RUZDIDTESA-N 477.586 4.190 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224997863 YUFLNUVSTIENEX-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CC(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225386691 YFQUVXJMRYGHIE-LEWJYISDSA-N 455.609 4.013 0 40 JIAB O=C(CCc1nc(-c2ccc(-c3ccccc3)cc2)no1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 225833017 GCKSFYWYWOEOSE-UHFFFAOYSA-N 496.567 4.409 0 40 JIAB C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccccc2)n1 225928397 RXVJBZZOQQJDNM-INIZCTEOSA-N 451.625 4.283 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2ccnc2)C1)N1CCCCC1 257210747 BVZZEYWTZURZOJ-VWLOTQADSA-N 473.017 4.017 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc(F)cn3)C2)ccc1Cl 257212279 CCQFWCXOUSJKPG-RUZDIDTESA-N 475.992 4.093 0 40 JIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257293650 QQODAFQYJAJJRE-JSSGGSFNSA-N 478.589 4.467 0 40 JIAB Cc1ccccc1S(=O)(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCCCC2)C1 257296771 REIJOKZYJUXXDB-AREMUKBSSA-N 470.635 4.248 0 40 JIAB Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCCN(Cc3ccccc3OCc3ccccn3)C2)n1 257314591 UXQSCHULRZQBFU-MHZLTWQESA-N 459.594 4.015 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 408586531 ALVVWKDYKAOJKH-HNNXBMFYSA-N 482.986 4.001 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cccc(OC)c21 408601562 BLCZWJUSZYCLES-LBPRGKRZSA-N 477.348 4.194 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C(=O)Nn1c(C(=O)Nc2ccccc2F)cc2cc(Cl)ccc21 408602589 DWCNPCYNPZPNPO-UHFFFAOYSA-N 494.866 4.124 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)c1C 408616144 WMZKZONYEYLHFL-IBGZPJMESA-N 477.586 4.052 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408643921 GPTDFFRHELFWAJ-UYAOXDASSA-N 450.922 4.230 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C 408657353 PFUKSHZDPURHMF-FUHWJXTLSA-N 473.367 4.157 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1C 408669413 VXMKUBUOQGAWKW-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 408970926 FAPGBIFKPOKTQL-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409136599 RXUNKACJJIKYJR-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB Cc1c(F)cccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 409160978 RWCRWUWXCPWBFU-HXUWFJFHSA-N 455.559 4.121 0 40 JIAB FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12 515555179 SASHYACIYPVOAJ-UHFFFAOYSA-N 456.266 4.066 0 40 JIAB CCOc1cc2nn(-c3cc(C)c(I)c(C)c3)nc2c(Br)c1N 575414800 NNJJIACPAGDDCV-UHFFFAOYSA-N 487.139 4.385 0 40 JIAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCCCn3ccnc3)ccc21 643583790 LXYJDHIJPPJJEC-UHFFFAOYSA-N 453.631 4.136 0 40 JIAB Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@@H]21 656425116 FKTXWADOLZHRKT-CYRJMILMSA-N 494.643 4.196 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3cccc(C(C)C)c3)CC2)cc1 2037854321 LARTUVCSWCSMNE-NYMACZPPSA-N 482.621 4.306 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(OCc2ccccc2)c1 646464 ONHHBKVWCBRQIP-XMMPIXPASA-N 468.517 4.188 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccccc1Br 873111 SDLKPMJUJYKRRG-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB COc1cc2cc(CN(C(=S)NCc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC 895413 SCRFAWYFFIFMBA-UHFFFAOYSA-N 451.592 4.365 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl 941740 VGWWKZYRKLBZPF-HXUWFJFHSA-N 497.334 4.383 0 40 JIAB CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1394775 GWLRNUFWTQXMFE-UHFFFAOYSA-N 459.549 4.277 0 40 JIAB aggregator CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1OC 2123585 MNRHCCKAGSSPIQ-CUNXSJBXSA-N 485.540 4.053 0 40 JIAB biogenic CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2449470 WKJBAFYUXFTXTN-UHFFFAOYSA-N 465.362 4.013 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1 3234926 VKFPZHVWMLPXME-UHFFFAOYSA-N 459.571 4.154 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc([C@H]4COc5ccccc5O4)n3C)n2)cc1 3297733 SEABXNCJMPUUII-LJQANCHMSA-N 495.586 4.191 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nncn1-c1ccccc1)c1ccccc1 3340219 HNWBKASOIQNWQO-SFHVURJKSA-N 457.559 4.489 0 40 JIAB Cc1cccc(-n2c(SC[C@@H]3CCCCO3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3426118 LXYQLGRQUOBCQC-FQEVSTJZSA-N 472.636 4.154 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 3459246 SOLLAQVUDXKCQC-UHFFFAOYSA-N 462.527 4.423 0 40 JIAB CCCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOCC 8915555 UKJPWRYUTFKUFV-HHHXNRCGSA-N 460.530 4.066 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(c3ccccc3)c3nc(C)cs3)CC2)cc1 9172477 VEKGYQLTVQCJDX-UHFFFAOYSA-N 483.615 4.420 0 40 JIAB COc1c(Br)cc(Br)cc1CNCCSc1nnnn1-c1ccccc1 9193985 FLEWNNSBGWOGIC-UHFFFAOYSA-N 499.232 4.078 0 40 JIAB CCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cs/c1=N\c1ccccc1 9281972 LWZOZYJBGVJDRA-DXIAGULZSA-N 457.621 4.267 0 40 JIAB COc1ccccc1NC(=O)[C@@H](C)n1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O 9307172 WJYSZWVMAZGXBG-CYBMUJFWSA-N 464.547 4.066 0 40 JIAB Cc1cc2oc(=O)c(CC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12 9418672 LYCRNIWXJDSGTL-GOSISDBHSA-N 479.554 4.011 0 40 JIAB O=C(COc1ccc(-c2nc3ccccc3s2)cc1)N1CCN(C(=O)c2cccs2)CC1 9608303 ZRQZBVXMNFXJDJ-UHFFFAOYSA-N 463.584 4.388 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)Nc1cccc(F)c1 9666015 HERNEEBYQJHVAP-UHFFFAOYSA-N 488.924 4.026 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@H](C)N2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 9668394 HUTLJHSTKMERRB-MMTVBGGISA-N 494.595 4.459 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)CSc1nnc(-c2ccco2)n1CC 9671787 LEMCDTGPOYHOJB-UHFFFAOYSA-N 455.492 4.316 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9949849 OBBNIYMQZFZUJV-OFNKIYASSA-N 453.951 4.074 0 40 JIAB O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12)c1ccccc1 9973891 FISMHZZNLSEUNA-RPWUZVMVSA-N 483.476 4.314 0 40 JIAB CCn1c(SCC(=O)NC2CCN(Cc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 11219178 HBQMAWQXIUONCF-UHFFFAOYSA-N 496.702 4.230 0 40 JIAB O=C1C[C@H](c2ccccc2F)c2c(n3c4ccccc4nc3n(Cc3ccc(F)cc3)c2=O)N1 12375434 TWVOBJWEKLONFJ-GOSISDBHSA-N 456.452 4.450 0 40 JIAB COc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)c(OC)c1 12415822 BFXBNYOMFIPPHJ-UHFFFAOYSA-N 452.442 4.052 0 40 JIAB O=C(C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1)N1CCCCCC1 12739823 YMRMWDQZKGXKLZ-UHFFFAOYSA-N 493.633 4.050 0 40 JIAB Cc1cc(-c2csc(NC3CCCC3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12 12910345 WGUBJIHVHLKDLL-UHFFFAOYSA-N 462.579 4.214 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)CC)c2cccnc2)cc1 13023618 ADAUCSBAWKUCOR-SANMLTNESA-N 484.604 4.468 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13023823 FCILQAKTTGOWKI-SANMLTNESA-N 498.587 4.108 0 40 JIAB Cc1ccc(OCc2nc3ccccc3n2CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 13063559 CIJZNCVECMYMDN-UHFFFAOYSA-N 490.629 4.196 0 40 JIAB Cc1ccc(-n2nnnc2Sc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2C)cc1 13150285 IRPHCIORHBIWAE-UHFFFAOYSA-N 489.586 4.174 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 13164788 GPKNRDWWPUSKTE-QHCPKHFHSA-N 497.642 4.001 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 13499230 ZSSSFNIASFJPDQ-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500250 WGLRTVQVOMDASK-GGAORHGYSA-N 482.629 4.047 0 40 JIAB O=C(CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)c(Cl)c1)NCCc1ccccc1 13501581 DOLSHIUVZOUOEO-UHFFFAOYSA-N 488.972 4.046 0 40 JIAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)c1 13503840 QZCVCONZYDEIQM-AREMUKBSSA-N 492.624 4.116 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506143 MODJKDCJYWQINM-XMMPIXPASA-N 495.670 4.411 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1 14271663 DFRIBEBQEXCTRK-UHFFFAOYSA-N 468.623 4.049 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 14687310 NKEPDHOMDUFTSL-UHFFFAOYSA-N 497.038 4.495 0 40 JIAB O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F 14809772 XMEAZBIESICGJR-UHFFFAOYSA-N 470.407 4.289 0 40 JIAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N23)cc1 16031283 WHDUCNLAEBSWIC-NOZRDPDXSA-N 465.509 4.433 0 40 JIAB biogenic COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)O 16226460 CMSGHVOTVRQCDU-FARCUNLSSA-N 469.744 4.336 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc1OC 16638170 IXMDGDTYZKTBNX-UHFFFAOYSA-N 454.530 4.276 0 40 JIAB O=C(Cn1c(NCc2ccccc2)nc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 16684868 SYTIWLDORKTXSO-UHFFFAOYSA-N 489.601 4.072 0 40 JIAB CCCCCOc1ccccc1/C=c1\sc2nc(/C=C/c3ccc(OC)c(OC)c3)nn2c1=O 16742286 AMZRZBHJPXJMFT-NLSZJBPJSA-N 477.586 4.455 0 40 JIAB Cc1ccsc1CN(C(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1)[C@H]1CCS(=O)(=O)C1 16749672 IRICYDOFTPFPID-IRXDYDNUSA-N 456.029 4.310 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)o2)cc1 19124654 XASIUNRHCVVFHL-CQSZACIVSA-N 490.493 4.040 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1C 20009234 DYIYHTAEORQCPW-DQEYMECFSA-N 478.614 4.087 0 40 JIAB Cc1cc(C(=O)NCc2ccc(-n3ccnc3C)cc2)ccc1NS(=O)(=O)c1ccccc1 20040600 XTBUKWRFKXPUOP-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCC2)c2ccc(Br)cc2)cc1 20108308 MDVVOWJEJAUTTP-UHFFFAOYSA-N 465.413 4.354 0 40 JIAB Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n(C[C@H]2CCCO2)c1C 22092508 XACSTCPEKNQWIR-HYBUGGRVSA-N 473.639 4.446 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3cc(N(C)S(C)(=O)=O)ccc3OC)ccc21 22251665 WXFQGCJFSRTGCM-UHFFFAOYSA-N 451.548 4.471 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(N[C@H](c3ccc(F)cc3)c3nccn3C)c2c1C 22261427 XRCIUCFFYGDPOJ-OAQYLSRUSA-N 466.586 4.214 0 40 JIAB COc1cc(NC(=O)CSc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc(OC)c1 22706533 ZYYJGDNXSFNNOL-SFTDATJTSA-N 470.547 4.040 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)CC1 22806283 WBLZCCXFXNBRFS-AREMUKBSSA-N 498.627 4.026 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(C(C)C)c3cnn(-c4ccccc4OC)c23)cc1 23137897 GYLZVETYNAZANU-UHFFFAOYSA-N 491.573 4.465 0 40 JIAB CCOc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1C(=O)COc1ccc(C)cc1 27018913 YECJHNNDWNLJES-HSZRJFAPSA-N 473.529 4.155 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1N1CCCC1=O 30756178 NYDRPHSVJYQQSV-VWLOTQADSA-N 450.560 4.198 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Sc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1Cl 32774472 HDIPCYLDDBPKLZ-GFCCVEGCSA-N 455.927 4.302 0 40 JIAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc3cnn(C(C)C)c3nc2C)CC1 32850865 AZSADTNWXRAUCG-QFIPXVFZSA-N 484.000 4.036 0 40 JIAB CCc1cc2c(=O)n(CCCOC)c(SCCC(=O)N3CCc4ccccc43)nc2s1 32870927 NTVQTTPXOZJKCB-UHFFFAOYSA-N 457.621 4.128 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2oncc2-c2ccc(F)cc2)nc2ccccc2c1=O 32951166 WKSQLWOGYPGOMJ-UHFFFAOYSA-N 482.537 4.348 0 40 JIAB CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCc3cccc(F)c3)nnc12 33256679 DKSZDYOUSLBPSH-UHFFFAOYSA-N 467.570 4.270 0 40 JIAB Cc1cccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)c1 35528052 RPJKOGJJXPBGAU-UHFFFAOYSA-N 497.555 4.369 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 35843274 JUHQTEMNFGERIA-SDHSZQHLSA-N 455.514 4.259 0 40 JIAB Cc1cc(I)ccc1NC(=O)c1ccccc1I 36872302 KUGWNELVUYTKAQ-UHFFFAOYSA-N 463.056 4.457 0 40 JIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(O)=N3)cc1 40308945 HQUSAUZOYRZYBO-MRXNPFEDSA-N 452.463 4.334 0 40 JIAB biogenic Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C 41105660 XSXBZXCCQLVHKC-SPLOXXLWSA-N 467.429 4.096 0 40 JIAB CC[C@@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 44840090 SXTWIEVDBKMEAH-GFCCVEGCSA-N 453.848 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2N2CCN(C(=O)C3CC3)CC2)cc1 44974492 HDZHGDZTJQSTSN-UHFFFAOYSA-N 485.993 4.195 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 59475238 XXZWTURLXNHZGJ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=S(=O)(c1ccccc1OC(F)(F)F)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 62588346 RYTJXXDGBCDFPA-AWEZNQCLSA-N 471.432 4.343 0 40 JIAB COc1ccc(CCNC(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)cc1OC 67289677 LKMOAEQXHSAQSP-UHFFFAOYSA-N 476.602 4.481 0 40 JIAB COCCOC(=O)Nc1cccc(NC(=O)N(CCN(C)C)Cc2ccc(Br)cc2)c1 78699033 SJILGINUBYTEBK-UHFFFAOYSA-N 493.402 4.240 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 100766256 JUJAPQYUNVFBIH-NJYVYQBISA-N 462.527 4.203 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222578605 GOHCFPATVBSNCM-UHFFFAOYSA-N 492.553 4.281 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCCCC1 222939792 AWHVXYMBCXRYFR-SFHVURJKSA-N 456.608 4.240 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl 223228456 HWFIILRUASAEED-QGZVFWFLSA-N 471.754 4.174 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223278929 WCRZICWLHTVREZ-NHCUHLMSSA-N 470.440 4.169 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1C(C)C 223339418 FKXFTXCFIKQTLJ-ZWKOTPCHSA-N 464.653 4.467 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1 223420075 RRLZSJBGOVLZET-HXUWFJFHSA-N 479.440 4.244 0 40 JIAB COc1cc(CNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1OC(C)C 223489574 RBTYXBFYBHSRNW-UHFFFAOYSA-N 483.030 4.307 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(N2CCOCC2)cc1 223921035 PPYSVUZKXNAOGI-UIOOFZCWSA-N 482.613 4.281 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 224017754 HUYIDGWXDRCWNT-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224208494 CZDZIDYXFWRMNP-KRWDZBQOSA-N 471.406 4.320 0 40 JIAB CCOc1cccc(N(CC(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)c1 224211842 LNVJDTDZUHOCGQ-OAQYLSRUSA-N 460.596 4.050 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224439785 LHPNEQGNBSNZKY-OAHLLOKOSA-N 485.433 4.421 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCc3cccc(CN4CCCC4)c3)ccc2n1Cc1ccccc1 224641880 NAJSLMYOOYLUJU-UHFFFAOYSA-N 493.654 4.186 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)ccc2C)cc1 225040928 PTDCSROZBGUHMD-UHFFFAOYSA-N 467.572 4.270 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 225046549 CGFBOQTVGYXIPV-MOSHPQCFSA-N 462.893 4.379 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3ccccc3C)CC2)cc1 225497314 XBIAXASDBSFERA-SANMLTNESA-N 478.614 4.310 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)(C)C)n2)C1 225895563 WGDXXDIOKIHMKQ-PMACEKPBSA-N 481.714 4.370 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccc2O1 225900483 VFSWCXHZRYUFMG-VWLOTQADSA-N 471.488 4.247 0 40 JIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)NCCNc1ccnc2cc(Cl)ccc12 225919627 VFCMXJUKGJYFLW-UHFFFAOYSA-N 485.769 4.194 0 40 JIAB O=C(O)c1cc(Br)cc(Br)c1NC(=S)NC(=O)C1CCCCC1 226353703 RRSNPYAAMUHHIE-UHFFFAOYSA-N 464.179 4.303 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cccc(CN4CCCC4=O)c3)n2)c1 257216361 CUFHAYPBAHGPNN-SANMLTNESA-N 454.574 4.476 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3[C@@H](CCCN3C(=O)CCCCCNC(C)=O)O[C@@H]21 257271265 MXPGWXUARXCERW-XAISMOLKSA-N 472.626 4.390 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccccc1Br 408584714 UCHHTRCFOSRJEZ-UHFFFAOYSA-N 487.803 4.341 0 40 JIAB O=C(NC1CCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408590333 GBALQGRGUBRARB-IBGZPJMESA-N 455.407 4.332 0 40 JIAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1 408665310 LHKSVWVJHYNKHN-UHFFFAOYSA-N 463.328 4.057 0 40 JIAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(C)c(Br)cc1C 408667341 QJDFORNOBBDPPD-UHFFFAOYSA-N 477.355 4.365 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408672430 WOBCRHGVQSUIRE-UHFFFAOYSA-N 470.831 4.462 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OCC 408695804 ZSQCRSFEEVFJRT-UHFFFAOYSA-N 490.603 4.394 0 40 JIAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)S(C)(=O)=O 409140121 PYGJJSRVYSQOBD-HXUWFJFHSA-N 479.602 4.199 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)c1OC 409216444 LEHOYDREIWWIPV-OVCLIPMQSA-N 472.357 4.092 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 409347867 RFWCQKNLPKXEGI-UHFFFAOYSA-N 494.404 4.181 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3cccc(C)c3)cc2)cc1 409410311 UZZGDPVADPYLFD-UHFFFAOYSA-N 484.643 4.492 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H](c3nc(-c4cccc(F)c4)no3)C2)nnn1-c1ccc(OC(F)F)cc1 518716072 WMDOUFHTULPORG-MRXNPFEDSA-N 498.465 4.386 0 40 JIAB Cc1ccn(CCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4F)CC3)cc2)n1 585274288 VAPXPBHLWAQQHM-SANMLTNESA-N 453.558 4.206 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCCn1cc(C)cn1 585274701 MDMPFHMJBLPSBV-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB CNC(=O)C12CCCCN(C(=O)CCC3CCCC3)CCOc3ccccc3C(=O)N(CC1)CC2 643574348 RFRHUFWJRUCDNI-UHFFFAOYSA-N 483.653 4.017 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)c(OC)c1 929578 VPZNSHWULHSEFY-LBPRGKRZSA-N 469.592 4.212 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 1106175 UTZMXJSESZTXSD-UHFFFAOYSA-N 466.559 4.001 0 40 JIAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc4ccccc34)o2)cc1 1329614 GGMDJLRINLQAIY-UHFFFAOYSA-N 468.560 4.382 0 40 JIAB COc1cc(-c2noc([C@@H]3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC 1364026 MOJSAAYCZVBHOR-CYBMUJFWSA-N 459.449 4.060 0 40 JIAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4F)CC(=O)N32)c1 2153472 ZMCMBNORIGOYGJ-CUBQBAPOSA-N 499.542 4.209 0 40 JIAB biogenic CC(C)OCCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1=O 2621741 YKJMKQMIFSVOCR-UHFFFAOYSA-N 459.999 4.274 0 40 JIAB COCCCn1c(SCC(=O)NCc2ccccc2)nc2c(sc3ccccc32)c1=O 2687384 GTIMFOOPEYPNNO-UHFFFAOYSA-N 453.589 4.056 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3cccc(C)c3)c2=O)=N1 2749816 PHELKAPRLUZQLO-IVNHJSRESA-N 465.578 4.182 0 40 JIAB CCN(CC)CCCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCc1ccco1 6162585 JAEIRKZEJLBUSN-UHFFFAOYSA-N 454.640 4.347 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)c(F)c1 8727154 LYXBUUIQIZHWRU-VWLOTQADSA-N 473.548 4.238 0 40 JIAB C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(=O)NC(c1ccccc1)c1ccccc1 8965721 UHQAWCYXBSOLMT-LJQANCHMSA-N 481.643 4.253 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2F)c1 9124750 VUQRGEXWMBWGQT-UHFFFAOYSA-N 456.495 4.039 0 40 JIAB CCOc1ccc2[nH]c(S[C@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)nc2c1 9191761 AKKOQNSGFOVZBZ-NRFANRHFSA-N 482.587 4.081 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCCCC2)cc1 9203166 PMVAZXXHAUJBJU-UHFFFAOYSA-N 462.618 4.107 0 40 JIAB O=Cc1cc(I)c(OCc2ccc(F)cc2)c(I)c1 9295663 TVHZRVFOWFHKQP-UHFFFAOYSA-N 482.030 4.426 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1 9346623 UHJJSKVVBUZUIH-UHFFFAOYSA-N 472.592 4.131 0 40 JIAB CCCCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Cl)cc1C 9368914 IGQGDUIUBFQZBZ-UHFFFAOYSA-N 453.008 4.161 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9448530 UWUSMJFIVKPOEF-MUUNZHRXSA-N 477.580 4.443 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc2c(c1)OCO2 9497771 BXTAODIKFVMAKZ-UHFFFAOYSA-N 452.467 4.185 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1 9544742 MDLDPXPOQTXZHY-UHFFFAOYSA-N 495.601 4.125 0 40 JIAB CCN(CC)Cc1ccc(CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1 9549868 USCBQUBKJGLWFJ-UHFFFAOYSA-N 466.632 4.345 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1 9579009 PFBXYMYSHXRVGB-UHFFFAOYSA-N 469.545 4.204 0 40 JIAB COCCn1c(SCC(=O)NCc2ccc(Cl)cc2Cl)nc2cc(Cl)ccc2c1=O 9632255 HVXQNJIKMQNKAX-UHFFFAOYSA-N 486.808 4.412 0 40 JIAB C[C@H](NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(S(C)(=O)=O)cc1 9666889 AVFTUOYOXKPTHX-INIZCTEOSA-N 451.573 4.495 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1 9792189 KOUVJVOLNGPHRH-UHFFFAOYSA-N 462.015 4.043 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccc(F)cc4)c3C)C2=O)cc1 9874811 AKXITTKVIALNBR-MUUNZHRXSA-N 491.563 4.427 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4ccc(Br)cc4)c3)nn12 10010334 YIYHDCGCGPYIOH-UHFFFAOYSA-N 488.367 4.204 0 40 JIAB O=C(Cc1c[nH]c2ccccc12)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1 10131279 INHTVBLSAFUBDZ-QFIPXVFZSA-N 451.611 4.480 0 40 JIAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 10896971 XSELUMTUMXQTCB-QGZVFWFLSA-N 498.557 4.063 0 40 JIAB COc1cccc(C(=O)NCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)c1 11521576 JHLXVMFHJHGFLK-UHFFFAOYSA-N 450.347 4.418 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)Nc1ccccc1C(F)(F)F 11758488 QQYQMNMPHPYPFD-UHFFFAOYSA-N 462.432 4.158 0 40 JIAB O=C(Nc1ccccc1)c1c(F)c(F)c2c(c1F)N(CCc1ccccc1)CCS2(=O)=O 12322720 IITPGDQABSIRRP-UHFFFAOYSA-N 460.477 4.193 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2nsc3ccccc23)CC1 12390082 ORPGDCSICPJXRK-LJQANCHMSA-N 471.380 4.488 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1 12605776 AERLAQMUGWCNOH-CCEZHUSRSA-N 458.561 4.217 0 40 JIAB CN(Cc1ccco1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(Br)cc1 12608743 BCTRYRARXQBCEL-UHFFFAOYSA-N 484.379 4.436 0 40 JIAB CCOC(=O)C1=C(COC(=O)CCc2ccc(-c3ccccc3F)o2)NC(=O)N[C@H]1c1ccc(C)o1 12757200 RDJLMDZWDGWCAH-DEOSSOPVSA-N 496.491 4.334 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c(=O)oc2c1 12809266 WBUSIQOUKWHMMH-UHFFFAOYSA-N 498.601 4.164 0 40 JIAB Cc1cc(C(=O)NC2CCN(CC(=O)Nc3ccccc3)CC2)c(C)n1Cc1cccs1 12820774 LHWTWNYAUOMSTL-UHFFFAOYSA-N 450.608 4.048 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12870514 MHUGTIRYQHRRJG-JOCHJYFZSA-N 476.570 4.333 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 12887610 FQVNLDHNHVWMJG-JAKGZLEISA-N 486.616 4.083 0 40 JIAB biogenic O=C(N[C@@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12892654 MNDVQNBXHNRWIB-OAQYLSRUSA-N 468.953 4.286 0 40 JIAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(C(F)(F)F)c1 13057893 HQWVPBPLTVNQDQ-UHFFFAOYSA-N 454.392 4.362 0 40 JIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 13149613 FSJFQZZHCGWIPQ-UHFFFAOYSA-N 456.347 4.208 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc12 13499178 VFJCBYDHAGKPKL-WIOPSUGQSA-N 490.608 4.303 0 40 JIAB CC(C)(C)n1nnnc1[C@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1 13504059 NGRYANWOWZZYCH-FQEVSTJZSA-N 451.575 4.089 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)COc3cc4oc(=O)c(C)c(C)c4cc3Cl)c2c1 13593528 TVFQJJMRNAPSSF-UHFFFAOYSA-N 454.910 4.291 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2Cl)c1 13670970 PUHSBTVDKCBCPP-UHFFFAOYSA-N 464.031 4.301 0 40 JIAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CCc3ccc(OC)cc3)s2)CC1=O 13942591 VXLVHODHECBXRU-GOSISDBHSA-N 450.564 4.201 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cc(Cl)ccc1Cl 15238351 ZACQTFZULNWXDD-CPJSRVTESA-N 485.367 4.423 0 40 JIAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)cc(=O)n21 15671387 QWLRIGQAQOXYST-UHFFFAOYSA-N 483.981 4.435 0 40 JIAB COc1ccc2nc(N3CCN(C(=O)c4ccc(C(=O)c5ccccc5)cc4)CC3)sc2c1 15882384 VVJUCSWMTVFORE-UHFFFAOYSA-N 457.555 4.498 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 16902943 WHQDIJZHVJHDHK-TZIWHRDSSA-N 457.530 4.005 0 40 JIAB Cc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H](c2ccco2)N2CCOCC2)cc1 19897858 IOLDLDUUIPURCJ-SQJMNOBHSA-N 470.525 4.313 0 40 JIAB CCN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 20014678 NZPHTPCKJQVUAR-UHFFFAOYSA-N 483.281 4.256 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 20042095 DFTATQHRZIVNAI-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 20480931 UEBUJEGPJCWSGT-INIZCTEOSA-N 494.635 4.006 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCNc1ncc(C(F)(F)F)cc1Cl 22009117 FATBYJQLAIDFIP-UHFFFAOYSA-N 499.946 4.092 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(CNS(=O)(=O)c4ccc(C(C)=O)cc4)cc3)nc12 22024784 FPUHHMFIOGJQHH-UHFFFAOYSA-N 495.582 4.238 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 22428469 APXQDTAPIRJFKR-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 25121909 PUAYGDKATDTKHE-FQEVSTJZSA-N 450.564 4.111 0 40 JIAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 26119180 CZSBNRYDCXKFOI-UHFFFAOYSA-N 489.663 4.221 0 40 JIAB C[C@@H](Cc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)o1)c1ccccc1 29378294 JUKUPOQAPGKWPV-SFHVURJKSA-N 464.591 4.385 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3sc(C)c(C)c3C(N)=O)nn1-c1ccccc1)C2 32092306 PMWNEIWEHYLNAH-UHFFFAOYSA-N 488.569 4.490 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)Cc1ccccc1 33444827 SYCCQOIUVGVCES-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB CCOc1ccccc1NC(=O)Cn1nc2c(Oc3ccc(C)cc3)nc3ccccc3n2c1=O 35424739 JMPPKARXWAJMHT-UHFFFAOYSA-N 469.501 4.182 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 35529700 IVKAGQCRCBBWRE-HSZRJFAPSA-N 465.600 4.160 0 40 JIAB CCOC(=O)c1sc(N(CC)C(=O)Cn2nc(C(F)F)c3c2CCC3)nc1C(F)(F)F 36614176 SQGXTMKXANXNDN-UHFFFAOYSA-N 466.432 4.015 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl 44885823 FVDNOEZXCFGTIJ-GOSISDBHSA-N 473.378 4.353 0 40 JIAB Cc1ccc(-n2c(-c3ccncc3)nn(CN3CCNC(=O)C[C@H]3c3ccccc3)c2=S)cc1 48365710 CAYZRPBRABLUPU-QHCPKHFHSA-N 470.602 4.294 0 40 JIAB CCOc1c(Cl)cc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1OC 62369989 BYJIYPDWQSVYKC-UHFFFAOYSA-N 491.375 4.409 0 40 JIAB COc1ccccc1CN1CCC(NC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1 62566729 FAAYQFIEOGVNKX-UHFFFAOYSA-N 497.592 4.030 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n(CCc3ccccc3)c(=O)c21 64817096 HWUTUEALXYLPLU-UHFFFAOYSA-N 489.601 4.097 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C(=O)OC)cc3)c2c1=O 65113485 DPONVFINKGMJMY-UHFFFAOYSA-N 458.518 4.090 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cn2cccc2-c2nc(-c3ccc(Cl)cc3)no2)CC1 67207634 WFSLXBVPJQXRJN-UHFFFAOYSA-N 477.952 4.216 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)OCO3)cc1 96113963 YNRRJRCQRJXROH-ZJSXRUAMSA-N 457.438 4.062 0 40 JIAB biogenic O=C1C[C@@H](N2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 100215073 ZZVCWIMICOFQNJ-LJQANCHMSA-N 467.875 4.447 0 40 JIAB CCC/N=C1/S/C(=C\c2ccc(OC[C@@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C 147036607 LPAUOXUZGSBGDU-UMZBKMNFSA-N 460.983 4.267 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 222804336 YYGKUFDZZJNAIB-HSZRJFAPSA-N 458.624 4.269 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)c(C)c1 223210187 GHPNHFODHZLCDV-MRXNPFEDSA-N 480.999 4.190 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 223775504 OXNQUZFEHISITI-HNNXBMFYSA-N 466.987 4.023 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224036463 WUZLHCHKTUTETI-IBGZPJMESA-N 453.004 4.005 0 40 JIAB COc1ccc(OCCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 224401094 XFIITBFMNNCDTH-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224653561 UWBZHIKDUZNGDM-AWEZNQCLSA-N 481.040 4.262 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)c(Cl)c1 224655860 JXHNPUAQEZYDHT-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224689489 XUHBHWAJGMVIMX-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 225803385 PBYTUOXRWANRQG-JSZIULHXSA-N 494.544 4.352 0 40 JIAB CC[C@@H](C(=O)NCCSC1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225857311 IYSLFHZOKACPOL-KRWDZBQOSA-N 453.457 4.330 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccco3)n2)C1 225912328 PJELGKABKFAXIB-FQEVSTJZSA-N 491.665 4.119 0 40 JIAB C[C@H]1CCCN(c2cc(C(=O)N3CCC(CC(=O)Nc4ccc5nccnc5c4)CC3)ccn2)C1 257253825 KAKAZZCGRDXPEQ-IBGZPJMESA-N 472.593 4.142 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408530266 JUORLJGHFQMFOO-UHFFFAOYSA-N 472.014 4.101 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)NC(c1ccccc1)c1ccccc1 408583958 KWLFWJSHZCHEMG-UHFFFAOYSA-N 485.005 4.409 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408640167 ANRHGEXAXAGIME-RZTYQLBFSA-N 482.964 4.398 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 409343973 IKNPOOQJNMVWAA-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB O=C(Cc1ccccc1F)N1CCN(C(=O)NCc2ccccc2COCc2ccccc2)CC1 521406619 CCPWEBCIUBBVOD-UHFFFAOYSA-N 475.564 4.139 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)COc2ccccc2C)Cc2ccccc21 643567225 VLWSQLYPSOQMSR-UHFFFAOYSA-N 486.616 4.056 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1CNc1ccc(S(N)(=O)=O)cc1 1651151691 GHPDFBOWVASGET-UHFFFAOYSA-N 459.786 4.460 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 875295 QPZJBZCDQXSUEJ-JOCHJYFZSA-N 453.583 4.285 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 972419 IXJGKDUJRJEVIP-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1cccc(NC(=O)c2c(C(=O)Nc3ccc(Cl)cc3)sc3nc(C)cc(=O)n23)c1 1320942 HNIAYFHUZFMATM-UHFFFAOYSA-N 468.922 4.231 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 1335350 SWQVYNLDQFTNFT-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)cc1 1339463 KITHAPFTVRCLOQ-MHZLTWQESA-N 494.555 4.073 0 40 JIAB CC(C)c1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1376314 OYYHENWHOOUIAI-AREMUKBSSA-N 471.561 4.196 0 40 JIAB COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1 2102067 UIJRIVDBSAZYHG-GMZPCIEUSA-N 487.600 4.449 0 40 JIAB biogenic COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(C)cc3)C2=O)cc1 2103568 MWAAKLWQNZISNC-WNJJXGMVSA-N 479.580 4.413 0 40 JIAB biogenic CCOC(=O)c1sc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)c(C(=O)OCC)c1C 2208374 KQGJSPZJQYCPIT-UHFFFAOYSA-N 457.504 4.385 0 40 JIAB CCCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)s1 2333343 AITFEBQEIXSQDK-HXUWFJFHSA-N 463.515 4.369 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)cc1 2690471 PYSQMHPBDLSGEF-UHFFFAOYSA-N 459.531 4.039 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3cc(OC)ccc3OC)nc3ccsc3c2=O)cc1 2908701 RZEXYLDBSCEZQF-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Cl)n1Cc1ccco1)NCc1ccc2c(c1)OCO2 3364513 UWIHZNBIOIQPFY-UHFFFAOYSA-N 482.949 4.377 0 40 JIAB CSCC[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 8396932 NGEXPXBTNLOQIS-AEVYTLLQSA-N 474.626 4.013 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 8720700 DHDHGKCNEMUWHP-UHFFFAOYSA-N 455.559 4.132 0 40 JIAB O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(I)cc1 8835234 JRGFFTFABMDMFR-UHFFFAOYSA-N 478.311 4.170 0 40 JIAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O 9125928 ZYADCTSDOWDIOX-UHFFFAOYSA-N 470.481 4.102 0 40 JIAB Nc1c(N(C(=O)c2cc3c(F)cccc3s2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9222722 GQUPNVBUHOSDDF-UHFFFAOYSA-N 478.549 4.110 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)c1 9305540 FVKYXAMWLIICQX-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB Cc1c(C)n(Cc2ccco2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9306823 QZJMSCUBAFMPQT-OAQYLSRUSA-N 468.517 4.330 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc5c(c3)OCO5)c2=O)OCCO4)cc1 9319933 QWEFILFGEABMIR-UHFFFAOYSA-N 499.523 4.061 0 40 JIAB O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)N1 9322159 JIKXTOBUENVBFI-VGOFMYFVSA-N 470.092 4.110 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)c1 9487626 BIWZVKBELLZQLO-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)o1 9536463 XMVGVURFVDYJSG-UHFFFAOYSA-N 462.531 4.341 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 9595952 FNGJZMVMNFYWRJ-YHAMSUFESA-N 472.570 4.436 0 40 JIAB Cc1ccc(-c2cc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)on2)cc1 9638051 ZMILTDYOGWYAQZ-DTQAZKPQSA-N 451.548 4.301 0 40 JIAB O=C(c1cc(-c2ccc3c(c2)OCO3)nc2c1cnn2Cc1ccc(Cl)cc1)N1CCOCC1 9728825 GMFVWCQPADFTRS-UHFFFAOYSA-N 476.920 4.001 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)NC[C@@H]1CCCO1 9729541 WNILYXNDGDTHBT-HKUYNNGSSA-N 454.571 4.103 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1 9846511 RKGPHOXHLZJZQQ-JOCHJYFZSA-N 489.528 4.079 0 40 JIAB CC(C)[C@@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc2c(c1)OCCO2 9953641 SXXJFUFHHMJGFV-JOCHJYFZSA-N 481.599 4.471 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCc1ccc(CN2CCCC2)cc1 9992323 WLOIYSNVXNOLFE-UHFFFAOYSA-N 464.616 4.099 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 10109403 NCDUZHGJZKQMPY-UHFFFAOYSA-N 491.544 4.490 0 40 JIAB CN(CCCC(=O)Nc1ccc(-c2cn3ccccc3n2)cc1)S(=O)(=O)c1cccs1 10322551 JLQHYOIYUHROEH-UHFFFAOYSA-N 454.577 4.102 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 10329410 GFVSKSISKOVUKC-UHFFFAOYSA-N 480.030 4.362 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCCCC1 10543369 NUAAWQCLFNHGPD-UHFFFAOYSA-N 474.623 4.020 0 40 JIAB CCc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 12062528 HQWRMTNZHROSCL-OAQYLSRUSA-N 467.587 4.308 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(O)c1 12471671 HJKCLRGMJQZMPS-CLJLJLNGSA-N 490.556 4.174 0 40 JIAB COCCCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCC3 12498470 DAQFCNFPKVSQDC-UHFFFAOYSA-N 457.621 4.331 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@@H]3CC(=O)N(CCc4ccccc4)C3)ccc21 12546923 KFVIUQZDBYHRNY-OAQYLSRUSA-N 483.568 4.387 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl 12709970 ARKRGDJYCSQJOL-UHFFFAOYSA-N 484.984 4.329 0 40 JIAB CCCCOc1ccc(C(=O)NCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 12748424 SSHIFRKDIWGIKX-UHFFFAOYSA-N 461.566 4.219 0 40 JIAB COc1ccc(CCn2c(SCC(N)=O)nc3scc(-c4cccs4)c3c2=O)cc1OC 12790855 LMNXTMJOJNWEDD-UHFFFAOYSA-N 487.628 4.024 0 40 JIAB Cc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12798172 NZIPYYPFJIJHOZ-IRXDYDNUSA-N 465.413 4.036 0 40 JIAB NS(=O)(=O)c1cc(Cl)c(NC(=O)COC(=O)c2ccccc2Oc2ccccc2)c(Cl)c1 13015321 GMNXWIPEUYXVSN-UHFFFAOYSA-N 495.340 4.229 0 40 JIAB CN(c1ccc(OCC(=O)N[C@H]2CCSc3ccc(F)cc32)cc1)S(=O)(=O)c1cccs1 13163479 UGSLBHVKXLEDPX-IBGZPJMESA-N 492.619 4.444 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c1 13164644 CSAUXLOZTRSJTR-XMMPIXPASA-N 469.541 4.439 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13505666 QPEVMOPCWVZQDJ-DEOSSOPVSA-N 472.561 4.270 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508198 RXORRFVIILIQNF-SANMLTNESA-N 488.588 4.245 0 40 JIAB C[C@H](Sc1nnc(-c2ccccn2)c(-c2ccccn2)n1)C(=O)c1ccc(N2CCCC2=O)cc1 13566526 YUOYBYHWBUNPBK-KRWDZBQOSA-N 482.569 4.486 0 40 JIAB COc1ccc([C@@H](CNC(=O)Cn2cc(C(F)(F)F)ccc2=O)c2c[nH]c3ccccc23)cc1 14094833 MWOYOJQLZNHNCY-HXUWFJFHSA-N 469.463 4.305 0 40 JIAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)C1(O)CCCCC1 14146978 JLGLTICQBFALGM-UHFFFAOYSA-N 451.928 4.032 0 40 JIAB Cc1c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cccc1-c1nn2c(C)nnc2s1 14269247 VKGPVLUCCNNWRI-UHFFFAOYSA-N 466.592 4.384 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14397101 SXNQVSMKOFMNKF-UHFFFAOYSA-N 486.421 4.317 0 40 JIAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15009026 GMRPADREKHWUDI-UHFFFAOYSA-N 461.798 4.364 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CNc1ccc(C(=O)N(C)C)cc1 15325533 KNHNYUHULCDZJI-UHFFFAOYSA-N 451.548 4.344 0 40 JIAB O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 15544101 OZMPAUIDOGJRLQ-UHFFFAOYSA-N 477.329 4.216 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1 15855764 ZVOGEKIINGTYRE-JOCHJYFZSA-N 472.570 4.450 0 40 JIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16575333 PQTVJUHBRLTQJW-UHFFFAOYSA-N 498.342 4.151 0 40 JIAB COc1cc(C(=S)N2CCN(C(=S)c3cccc(Br)c3)CC2)cc(OC)c1OC 16943500 JCDLGCQLWWHYHN-UHFFFAOYSA-N 495.464 4.144 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2cc(OC)ccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243579 BQLDVUQDWMQAFC-XMMPIXPASA-N 498.543 4.294 0 40 JIAB CCc1ccc2nc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccc4nsnc34)sc2c1 19076928 KZCXXHUDMHJINV-MRXNPFEDSA-N 487.632 4.045 0 40 JIAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 19823648 SWNIRTFQZCSINM-QFIPXVFZSA-N 492.689 4.305 0 40 JIAB CN(C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)C1CCCC1 20457103 VWXGXMPZJUEGJZ-UHFFFAOYSA-N 451.386 4.045 0 40 JIAB CCN(CC)CCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20477439 OWRWVDHVBJWRAR-UHFFFAOYSA-N 487.695 4.361 0 40 JIAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCc2ccccc2)cc1 20636851 QCJSNZGQLVIIDL-FTJBHMTQSA-N 483.568 4.030 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2ccncc2)CC1 20677391 JKCBFXCAHZJQSC-SANMLTNESA-N 456.546 4.085 0 40 JIAB COc1cccc(CNC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)c1 21644493 LCPTVJSZBUQUBS-UUOWRZLLSA-N 498.608 4.335 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)C1 22536130 MVFLSOMHUZUJNU-OAHLLOKOSA-N 454.481 4.417 0 40 JIAB Oc1c([C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)sc2nc(-c3ccco3)nn12 22852625 PQOCFDCMWPGLCI-LJQANCHMSA-N 465.510 4.400 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccccc2OCc2ccc(F)cc2)N2CCOCC2)cc1 23425184 VWADZDKSURPMDB-RUZDIDTESA-N 464.537 4.217 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCN(c4cccc(C)c4C)CC3)nc2c1 33300634 STRPHUUFDOKRMI-UHFFFAOYSA-N 482.584 4.175 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 33411875 ONMQBYWLEQMYJQ-HNNXBMFYSA-N 463.538 4.329 0 40 JIAB CC1(C)CC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)CC(C)(C)N1 36395657 WUEFPFIQHIFLCZ-UHFFFAOYSA-N 476.042 4.130 0 40 JIAB COc1ccc(N2C(=O)C[C@@H](N3Cc4[nH]c5ccccc5c4[C@@H](c4ccccc4)C3)C2=O)c(OC)c1 38830272 WKCUQDHTZAZWQM-PXDATVDWSA-N 481.552 4.465 0 40 JIAB CCc1nn2c(nnc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40395919 HWSLHEBMLBSMPO-HXUWFJFHSA-N 473.920 4.190 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2cccs2)CC1 42382617 AIXYKMZIFGYHCV-IAGOWNOFSA-N 455.967 4.453 0 40 JIAB c1csc(-c2noc(CCCSc3nc(CN4CCOCC4)nc4ccccc34)n2)c1 58045514 IBBIMZYGYSOWSK-UHFFFAOYSA-N 453.593 4.298 0 40 JIAB CCS(=O)(=O)c1ccccc1C(=O)N(C)CCCCCc1cc(-c2cccc(F)c2)n[nH]1 59921898 OOEKBTJIBBJEMW-UHFFFAOYSA-N 457.571 4.494 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccccc3Cl)c(=O)c21 64817297 NSAJKRVKNYLOJC-UHFFFAOYSA-N 474.030 4.164 0 40 JIAB CCOCCN(C[C@@H](C)C(=O)OC)C(=O)c1cc(-c2ccc(C)cc2)nc2c1cnn2C(C)C 65609009 LVRWBCFVYSIHPE-LJQANCHMSA-N 466.582 4.275 0 40 JIAB CCc1ccc(CNC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67319810 IMQZTZYJDVJQOV-UHFFFAOYSA-N 450.539 4.132 0 40 JIAB O=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2ccc(Br)cc2)no1 72333369 CTWNNVTUAAYGEU-UHFFFAOYSA-N 466.270 4.163 0 40 JIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100500735 UXVPESOBSBQCFP-OKXLIINMSA-N 492.531 4.102 0 40 JIAB COc1ccc(OC)c(CN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2ccc4ccccc4c2)C3)c1 103213100 HJYRRWJPJXLUMD-GOTSBHOMSA-N 466.603 4.331 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccc(F)cc1 106770215 WKFDROFBUINHDE-BKUYFWCQSA-N 470.522 4.072 0 40 JIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 216457744 MJYRALAYSLSLSN-JOCHJYFZSA-N 460.596 4.283 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223051234 BZOHHLIZUJNTBO-OAQYLSRUSA-N 452.979 4.391 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(SC(C)C)s2)cc1S(=O)(=O)N1CCCCCC1 223051950 CJVCVUNUHUXMDA-UHFFFAOYSA-N 454.643 4.164 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223662476 ZYURPPSRUXRCMO-LEWJYISDSA-N 474.508 4.427 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 223706894 ZFTBVHAZEYSPNA-FQEVSTJZSA-N 467.031 4.377 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 224037897 WBWTTYUHCDTDTP-AWEZNQCLSA-N 483.790 4.043 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)s1 224239703 VQUBUHPIIUBRTN-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 224880432 LGXCDMBNFDWGJK-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB O=C(c1cn2c3c(cccc3c1=O)CC2)N1CCS/C1=C/c1csc(-c2cccnc2)n1 225262208 LPORXGAXRNJVHE-RGVLZGJSSA-N 458.568 4.264 0 40 JIAB COc1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1 225500024 CXIGPRZPCCCMQW-FTJBHMTQSA-N 483.597 4.492 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)OCCO2 225670668 ANKFKRSHBINFQN-UHFFFAOYSA-N 492.903 4.315 0 40 JIAB CC1(C)CC2(CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)CN1S(=O)(=O)Cc1ccccc1 257205079 AXOBGNSVIQBNJA-UHFFFAOYSA-N 490.069 4.375 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@H](C)CN3CCCC3)CCOCC2)c1 257208336 BLSZSBMOWJVUHQ-HXUWFJFHSA-N 454.586 4.441 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)c2ccc(F)cc2)cc1 408547705 LQDAHJFNNRGOED-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)c1 408615114 LZIIPAVIPCKCRT-NRFANRHFSA-N 471.557 4.234 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@@H]2C1 408673838 XUCKSURRDXMULZ-GIYDNNGJSA-N 480.948 4.224 0 40 JIAB COC(=O)c1c(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCCC2 408694190 FDDZYRXZRXOKPB-UHFFFAOYSA-N 485.027 4.252 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21)NC[C@@H]1CCCO1 409125124 JCTMCICIRIUHSH-OLRBPVQESA-N 493.560 4.312 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409130012 VSRZHXQDVMZRAV-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409153495 LFCVKUSGHWVCQX-DGURAOSJSA-N 454.504 4.268 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 409411664 YRZQHHQMONXCTR-UHFFFAOYSA-N 498.670 4.390 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 409412552 XITSJTSUQOPJLQ-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC(C)C)CCOCCO2)C(=O)O 643579609 CTPVQKHXKCQASS-SANMLTNESA-N 496.648 4.374 0 40 JIAB COc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@H](c2cc3cccc(OC)c3nc2Cl)C1 1554502994 ABTDITZIMWVREP-SFHVURJKSA-N 467.909 4.448 0 40 JIAB COC(=O)c1ccc(/C=C2\N=C(c3cc(I)ccc3Cl)OC2=O)cc1 713426 CGNWFIWNVKFYJJ-NVNXTCNLSA-N 467.646 4.076 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OC)cc2)cc1 900132 CFDMOCTUCAGCQC-UHFFFAOYSA-N 489.557 4.245 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)NC2CCCCC2)n1Cc1ccco1 933964 XDVRGHVMSHIESC-UHFFFAOYSA-N 456.568 4.048 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 2304165 NRIIBVMDBJLAMR-ZDQFFALBSA-N 499.567 4.022 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 2373736 JULYUQMAITWJJG-MAUKXSAKSA-N 456.391 4.285 0 40 JIAB COc1ccc(CCN2CN(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1OC 2416847 VDXKQMHQVQJQFJ-UHFFFAOYSA-N 490.585 4.171 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@H](c2ccc(OC)cc2)N(C)C)ccc1C 2665038 IVQSGGUYZDOQHM-RUZDIDTESA-N 495.645 4.252 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)C[C@@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1 3251288 UXIPJEMABCAZQR-OAQYLSRUSA-N 498.626 4.225 0 40 JIAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 3363754 RQVDDLIXIGYIBW-ROUUACIJSA-N 472.607 4.020 0 40 JIAB COc1ccc(-c2csc3nc(-c4cccnc4)nc(N4CCC(C(N)=O)CC4)c23)cc1OC 3428711 AZSLUWFPSBRGMJ-UHFFFAOYSA-N 475.574 4.139 0 40 JIAB aggregator Cc1ccccc1-n1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 3515109 FCRKDSNJGLZLHY-QGZVFWFLSA-N 473.558 4.163 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1C 3527677 XOHRWVYVKGQROD-GOSISDBHSA-N 487.585 4.472 0 40 JIAB CC[C@H](C)c1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCCC4)nnc23)cc1 3565274 OVRISFDUSLPHBU-KRWDZBQOSA-N 461.591 4.261 0 40 JIAB Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=N[C@H]2C)CCN(C(=O)C1CC1)C3 3775860 JEQVYSUCZLYBRQ-LBPRGKRZSA-N 451.983 4.497 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1 6487407 GINYHZGCEWQUEC-FJWZAKCXSA-N 492.000 4.241 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sc4ccccc4c32)cc1 8603999 DTWXABAASWWIGM-UHFFFAOYSA-N 487.556 4.190 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N(Cc2cccnc2)C2CC2)c1 8745034 MARNXSIYFLFFCE-UHFFFAOYSA-N 455.967 4.365 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)Nc4ccc5c(c4)OCO5)cc3)ccc12 8824183 KOGOWIAHQVWTAU-UHFFFAOYSA-N 487.464 4.205 0 40 JIAB CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)C2=O)cc1 8824798 VXNWKHFKXIODBN-AHFVYKFHSA-N 498.626 4.433 0 40 JIAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)sc2c1 8903340 KUOMQFYBRBBOLF-UHFFFAOYSA-N 457.533 4.109 0 40 JIAB CCC(C)(C)c1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9199207 XWPRZWZWHFWXAK-AWEZNQCLSA-N 460.003 4.390 0 40 JIAB COc1cc([C@H]2CC(=O)c3cnc(NC(=O)c4ccccc4Cl)nc3C2)cc(OC)c1OC 9209517 OGZSNYGQNCOVLY-CYBMUJFWSA-N 467.909 4.321 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OCC)cc1 9390896 AQIFVYCOHWTIID-UHFFFAOYSA-N 498.649 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccc(OC)c(OC)c2)cc1 9431221 VRKJGYPNYPXUGU-SANMLTNESA-N 499.585 4.066 0 40 JIAB Cc1cccc2nc(CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)cc(=O)n12 9468311 XZTQCMMYAVSILK-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccccc2)cc1 9533903 CFYJYRKDRXHZEO-UHFFFAOYSA-N 476.558 4.017 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(Br)o1 9569413 PQGWERJVHWHZLT-UHFFFAOYSA-N 461.337 4.436 0 40 JIAB Cc1cccc(N2N=C(C(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)CCC2=O)c1 9578455 LIXSXIAKEDIBFV-UHFFFAOYSA-N 459.531 4.125 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CNc3ccccc3N3CCCC3=O)cc2)cc1 9713710 SWGKTBQXZOACSE-UHFFFAOYSA-N 458.518 4.125 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc2c(c1)OCO2)Nc1nccs1 9749898 CPYAOOAGMPDLCQ-UHFFFAOYSA-N 492.538 4.107 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnnn2-c2ccccc2OC)cc1 9798254 JKCBNUPZDVGMKS-UHFFFAOYSA-N 467.576 4.067 0 40 JIAB O=C(CN1CCC[C@H]1c1nc2ccccc2s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9872767 CZVNCGVEYPXKEX-INIZCTEOSA-N 472.368 4.004 0 40 JIAB COc1ccc(C(=O)OCc2cc3ccc(C)c(C)c3nc2Cl)cc1S(=O)(=O)NC1CC1 9873545 YVGVWVCDWYDDHB-UHFFFAOYSA-N 474.966 4.311 0 40 JIAB COc1cc(CCC2CCN(C(=O)c3ccc(S(=O)(=O)C(F)F)cc3)CC2)cc(OC)c1 10031654 ALOKCQAGKKHNEF-UHFFFAOYSA-N 467.534 4.185 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CCCSc2nc3ccccc3[nH]2)CC1 12532079 GXLWQJFRXGXDLR-UHFFFAOYSA-N 466.563 4.041 0 40 JIAB O=C(Nc1cccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1)c1ccco1 12536259 MHGYUQDMKRJWEL-UHFFFAOYSA-N 457.252 4.373 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccc(Br)cc1 12765306 JZURQASUIWDREW-BXUZGUMPSA-N 477.833 4.195 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(Sc4nnc(CN5CCCC5=O)o4)c23)cc1OC 12794288 WBAPJVWILDHWMW-UHFFFAOYSA-N 483.575 4.341 0 40 JIAB Cc1cnc(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cn1 12822448 CELZCJYHIWYEOJ-MRXNPFEDSA-N 459.369 4.497 0 40 JIAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCOC(C)C)cc1OC 12873525 KIKITDFRYVGJKD-UHFFFAOYSA-N 456.564 4.204 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)n1-c1nccs1 13014157 XOCPGXPYOUXGEU-UHFFFAOYSA-N 485.521 4.391 0 40 JIAB O=C(Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1)c1n[nH]c(=O)c2ccccc12 13017785 BULVGLIZZHEQTR-UHFFFAOYSA-N 495.314 4.168 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13023768 IILDFEJRUUTRRE-DEOSSOPVSA-N 474.540 4.045 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)Nc2ccc(Br)c(C)c2)nc2ccccc2c1=O 13101808 WQQDTEQZJFDOOE-CQSZACIVSA-N 476.396 4.406 0 40 JIAB O=C(Nc1ccccc1Br)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 13135384 UEGUWCRGXIHMHR-SFHVURJKSA-N 477.405 4.265 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498927 DIGPMYPFNMYLOQ-SANMLTNESA-N 488.636 4.486 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2cccs2)o1 13506003 IVPHOHVTXMVUPR-XMMPIXPASA-N 479.602 4.208 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13506290 LEJJSNZRJZYGIF-VWLOTQADSA-N 490.629 4.269 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507707 KMHHRGLWIUPMKX-HSZRJFAPSA-N 465.575 4.294 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 13562480 AFUYZNIFRDIPLB-QZTJIDSGSA-N 478.618 4.474 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)oc(=O)n3Cc2ccccc2F)cc(OC)c1OC 13564770 CLEIBDXWIGPBFW-UHFFFAOYSA-N 452.438 4.060 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1)C(=O)NC1CC1 13653489 GAXDHBKGAVEIAG-MNCIPDHPSA-N 483.584 4.193 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13680648 OTZCGCJILBWCTH-UHFFFAOYSA-N 489.519 4.469 0 40 JIAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1F 14359885 BNINLTRCJAKWNJ-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1 15175638 DFWSKSHZQKLTHD-UHFFFAOYSA-N 495.757 4.087 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 16035526 RUXSJKWEFQBEQX-UHFFFAOYSA-N 493.629 4.473 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2[C@H]1c1ccccn1 17243524 FOGAHGZETFZSNS-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cc(Cl)cc(Cl)c1 20237222 OGXXZWYZWHAOTE-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB CCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2C1 22698991 XDMHHFOCYZTQAG-UHFFFAOYSA-N 478.684 4.076 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCN(C3CCCC3)CC2)cc1 22929310 JLHPYDPQIIPMPW-HSZRJFAPSA-N 454.981 4.164 0 40 JIAB CCn1c(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 23989353 UAOLDOHQWYJLSP-KRWDZBQOSA-N 483.663 4.296 0 40 JIAB COc1ccc(-c2coc3c(C)c(OCCN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 28182396 DBRSMOLDMNDUNW-RBBKRZOGSA-N 498.579 4.437 0 40 JIAB O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccccc1Br 32126261 DKTMJVXODHIJIJ-UHFFFAOYSA-N 477.409 4.022 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 32854660 GYJCZFQIWUBHBA-UHFFFAOYSA-N 454.530 4.480 0 40 JIAB O=C(c1ccccc1O)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1 32913374 BDUGSVGQZAVGHO-UHFFFAOYSA-N 471.586 4.300 0 40 JIAB COc1cc(C(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc(OC)c1OC 33000281 IDNOOGIIWZWQNF-UHFFFAOYSA-N 487.603 4.289 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCc2ccccc2)n1C 33459936 ZDJDQLHDYAJJKQ-ZDUSSCGKSA-N 478.405 4.021 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 35334983 CCHUJEALSGZFGH-SECBINFHSA-N 485.709 4.427 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC(c2ccccc2)c2ccccc2)cc1C 39986226 BBQWKNJTMLFALO-UHFFFAOYSA-N 466.603 4.310 0 40 JIAB O=C(C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1cccc(OCCn2cccn2)c1 40135699 LXXRWKLEOQYPIS-LJQANCHMSA-N 476.480 4.423 0 40 JIAB Cn1c(-c2ccccc2F)nn(CN2CCN(Cc3csc(C(C)(C)C)n3)CC2)c1=S 40139225 BOJDTKHJNRELMZ-UHFFFAOYSA-N 460.648 4.286 0 40 JIAB CC(C)N(Cc1ccc(-c2ccc(F)cc2)s1)C(=O)CN(C)S(=O)(=O)c1cccnc1 48366845 KKVIZHPOSUIBKN-UHFFFAOYSA-N 461.584 4.007 0 40 JIAB CCc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 57504700 JBGNNCWZQBHLAY-UHFFFAOYSA-N 463.515 4.060 0 40 JIAB Cc1cc(C)c(N2C(=O)NC(=O)C(CCc3ccncc3)(CCc3ccncc3)C2=O)c(C)c1 59417333 TVUKCTBXJYWCJN-UHFFFAOYSA-N 456.546 4.237 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817427 CVTYIYPBUUQMJQ-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1C 89643266 DIBXKFOZCQSZLT-QFIPXVFZSA-N 477.630 4.304 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)cc1 96347336 BFKTXCIUIUINMX-UHFFFAOYSA-N 466.497 4.045 0 40 JIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(F)ccc3n2C)cc1 100821136 DHAHZWQXTLYBOB-WJTDDFOZSA-N 477.627 4.423 0 40 JIAB O=C(CSC(=S)N1CCN(c2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1 215715704 YIRANOMGRXYERF-UHFFFAOYSA-N 455.527 4.364 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CC(=O)Nc4ccccc43)c2)cc1 216441949 QCPIZAUBIFPDNG-UHFFFAOYSA-N 455.923 4.048 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)CC1 222889965 BAWDVICGPMVHQP-UHFFFAOYSA-N 484.618 4.027 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 223253520 YJGDZHHAUVLSQY-CVEARBPZSA-N 465.363 4.299 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 223716598 RMPMSJZBUXHPJI-FGZHOGPDSA-N 454.983 4.451 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1 224442716 BRQFLJGMQCOOIW-KRWDZBQOSA-N 477.399 4.026 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccccc2Cl)S(C)(=O)=O)cc1 224669650 ASMBJSXIXNBBDC-UHFFFAOYSA-N 467.031 4.379 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224690788 FWTFMVHPAZQXND-VWLOTQADSA-N 471.667 4.150 0 40 JIAB CC(C)n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225401461 PWSDQMODZSQOQA-RTWAWAEBSA-N 455.609 4.013 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccccc1C 225479585 RKQYVBAFPKNCRV-HSZRJFAPSA-N 458.624 4.378 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCCc3ccccc3)ccc21 225725331 YCCNFJZMVKRUCO-UHFFFAOYSA-N 495.626 4.246 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257209741 BRSFIRMESSGWCR-POGPBNCUSA-N 458.599 4.374 0 40 JIAB CC(C(=O)N1CC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)CO2)(c1ccccc1)c1ccccc1 257294960 QWLBQTOJHUEDIM-MUUNZHRXSA-N 458.533 4.166 0 40 JIAB CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc23)C1 257333227 YASVONYABNSKOO-HSZRJFAPSA-N 467.573 4.340 0 40 JIAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)c1 408534462 SLQTZGGPHFEIBN-UHFFFAOYSA-N 456.589 4.213 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)Cc2ccccc2)cc1Cl 408582150 BPZLHGOBZFGPKJ-UHFFFAOYSA-N 486.977 4.381 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)N1CCc2ccccc2C1 408609298 SLQHCKNBXLAUPZ-UHFFFAOYSA-N 456.951 4.105 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC 408611172 SJDGVSHDOWKCLT-FQEVSTJZSA-N 482.602 4.037 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc3ccccc3c2)cc1 408645369 LFUMNXCQUHDBCQ-UHFFFAOYSA-N 497.569 4.142 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408657005 ICQIQYGAZRNPJJ-ILWGZMRPSA-N 474.557 4.250 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408672055 YUCKJAHJHZOZKA-IAGOWNOFSA-N 473.312 4.245 0 40 JIAB COc1ccc(C(=O)C[C@@H](C(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408689164 XSJXVLCQCHQRPH-DEOSSOPVSA-N 452.528 4.310 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O[C@@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408823391 FCBJXQPJQVNTRP-YFDWZCPESA-N 490.625 4.284 0 40 JIAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1O 409238129 VVMBWDLMWLUFMK-VIZOYTHASA-N 497.754 4.492 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)cc1 409349009 UFHVNJCJRHDGBB-GOSISDBHSA-N 451.596 4.271 0 40 JIAB CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cc2cccc(OC)c2o1 409361807 RATRPGABFURFLT-UHFFFAOYSA-N 477.590 4.161 0 40 JIAB C[C@@]1(O)CCN(C(=O)NC2CCCCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514289016 FDXADASLZPSHCC-AWRGLXIESA-N 459.587 4.226 0 40 JIAB biogenic,in-vitro Cc1sc2ncn(CC(=O)Nc3ccc(=O)n(Cc4ccc(Cl)c(Cl)c4)c3)c(=O)c2c1C 521542207 MLEHDKSCIIKHTN-UHFFFAOYSA-N 489.384 4.230 0 40 JIAB COc1cccc([C@H]2CCCN2C(=O)CSCC(=O)N2CCC[C@@H]2c2cccc(OC)c2)c1 535261806 LLQTXCAVXNOTCI-DNQXCXABSA-N 468.619 4.464 0 40 JIAB Cc1ccccc1NC(=O)[C@H]1CCc2ccccc2N1C(=O)c1ccc(N2C(=O)CCC2=O)cc1 588798519 OHHUFGVDFBKZOP-XMMPIXPASA-N 467.525 4.249 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1 613897050 DCOZZEZLQJBYKH-VQIMIIECSA-N 486.494 4.212 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2ccc(F)cc2)Cc2ccccc21 643581609 XUMNLGJFJODOFW-UHFFFAOYSA-N 488.607 4.441 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc12 878689 OMNLCBYMKAZHKT-NRFANRHFSA-N 453.583 4.340 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)cc2c1 892979 SGXXQKKJFXFSFW-DEOSSOPVSA-N 456.550 4.181 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)NCc2ccccc2)n1-c1ccccc1 924712 CAYWFKOVROXNFR-UHFFFAOYSA-N 460.559 4.263 0 40 JIAB CCOc1ccc(CN([C@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 1223543 WIBJPKNQCDXNPE-UUOWRZLLSA-N 469.611 4.139 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(OC)c2OC)s1 2410902 DYMABKFBZMWXIQ-IBGZPJMESA-N 463.515 4.282 0 40 JIAB CCCOC(=O)c1ccc(Oc2c(C)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1 2429007 JACFSUQNISFAGU-UHFFFAOYSA-N 467.474 4.292 0 40 JIAB biogenic COc1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1Cl 2434870 BIUHAERWMUWPIN-AWEZNQCLSA-N 452.898 4.154 0 40 JIAB CCOc1ccc(CCNC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1OCC 2649208 WTYBSKWHIWIMEI-UHFFFAOYSA-N 477.590 4.064 0 40 JIAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)nc12 2716629 ODVUIYOQJUADSS-OAHLLOKOSA-N 459.593 4.368 0 40 JIAB CCn1cc(-c2ccnc(SCC(=O)Nc3ccc(Br)cc3F)n2)c(C)n1 2731438 AKDHIXMRTMIUJM-UHFFFAOYSA-N 450.337 4.301 0 40 JIAB CC1CCN(C(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4c[nH]c5ccccc45)C(=O)N23)CC1 2964281 GHNDYDTYJYSKCY-HSZRJFAPSA-N 485.613 4.361 0 40 JIAB CC(C)CNC(=O)COc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 3247200 QNUDYGQCMNCWNH-AREMUKBSSA-N 479.602 4.153 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 6074455 WBTKKQZEKJRFBP-XMMPIXPASA-N 490.995 4.165 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)NCCCn3ccnc3)c3c(-c4ccccc4)cc(=O)oc23)O1 8791450 AJGKXMZNVFEPCP-UHFFFAOYSA-N 487.556 4.345 0 40 JIAB biogenic C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c2)C[C@@H](C)O1 8897227 WWQDYZUVLQLTAI-ZIAGYGMSSA-N 493.557 4.139 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 8921544 JMGGJGAFQGPKMO-UHFFFAOYSA-N 494.548 4.263 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1ccncc1 9119984 DZVCYRXCIJTKNG-UHFFFAOYSA-N 482.953 4.002 0 40 JIAB CCN(CC)CCn1c(SCC(=O)c2ccc(OC)c(Cl)c2)nc2ccccc2c1=O 9125942 NWKHWAUFUBUISH-UHFFFAOYSA-N 459.999 4.375 0 40 JIAB Nc1c(N(C(=O)c2ccc(-c3ccccc3F)o2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9244460 MOVYXFCNVHDNLT-UHFFFAOYSA-N 488.519 4.156 0 40 JIAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 9252383 GPFCTOZPODZTMD-UHFFFAOYSA-N 473.392 4.121 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)c1 9305972 FAFJPWQBOHEQMV-UHFFFAOYSA-N 492.630 4.216 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328861 GQCSVQSUMLCCBH-LJQANCHMSA-N 485.997 4.362 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc(=O)c3c(-c4cccs4)csc3[nH]2)cc1OC 9515836 PJGKMZUYXPQKIK-UHFFFAOYSA-N 487.628 4.181 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(-c4ccccc4)on3)C2=O)cc1 9531132 XSGMKMBCDJNVJT-UHFFFAOYSA-N 469.497 4.354 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)N1CCCc2ccccc21 9666554 WXEOOTBNJZXVFJ-UHFFFAOYSA-N 485.613 4.332 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3Cc3cccs3)[C@H](c3ccco3)C2)cc1 9711782 XYZVJMDBPTTWCI-IBGZPJMESA-N 464.576 4.154 0 40 JIAB COc1ccc2c(COC(=O)c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)cc(=O)oc2c1 9729266 KWXKZTDFEWHJPD-UHFFFAOYSA-N 483.473 4.099 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1 9738253 FUKCZTUTAAEJGR-UHFFFAOYSA-N 453.955 4.129 0 40 JIAB Cc1c(NC(=O)[C@H](C)Oc2ccccc2C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 9744837 XXSLFNNKZYNOML-IBGZPJMESA-N 470.529 4.143 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccccc2)cc1OC 9878546 TZIPJSYGXKKXIX-UHFFFAOYSA-N 467.595 4.001 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9958576 XWFPOXFZNCHUEC-DEOSSOPVSA-N 489.959 4.023 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)sc2c1CCCC2 9968813 KYHFRRDCYYGCBN-UHFFFAOYSA-N 477.391 4.010 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1 10139246 GOUDYIWPJIBOPM-UHFFFAOYSA-N 485.540 4.408 0 40 JIAB COc1ccc(-c2nc(NC(=O)CC3(CC(=O)N4CCOCC4)CCCC3)sc2C)cc1 10219810 NVNLUCPPVRMSPY-UHFFFAOYSA-N 457.596 4.265 0 40 JIAB COc1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c(OC)cc1Cl 10362965 YOMCRNFRMDGDDS-UHFFFAOYSA-N 454.976 4.159 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 10542376 LZEOJJMUAQKLAJ-UHFFFAOYSA-N 482.524 4.094 0 40 JIAB O=C(CCn1cnc2ccccc2c1=O)NCc1ccc(-c2ccc(Br)cc2)o1 11482878 WQWAUKGUTOQUEC-UHFFFAOYSA-N 452.308 4.126 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccnc2)cc1 11906488 PIBGXLRAHUTCFL-UHFFFAOYSA-N 451.548 4.263 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1 12492616 ARIVYUPSNMDYPA-UHFFFAOYSA-N 498.508 4.041 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccc2c(c1)OCCO2 12751403 OLYGKRJHTLDNDM-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB O=C(Nc1ccc(I)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 12784185 ONVFQDUBHVBBFI-IZZDOVSWSA-N 460.315 4.182 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCN(Cc2ccc(Cl)cc2)CC1 13006129 HZBCMDRAVWDXAQ-UHFFFAOYSA-N 463.390 4.480 0 40 JIAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)o1 13031524 DPDMRGXPBHORME-VWLOTQADSA-N 477.540 4.409 0 40 JIAB COc1cc(-c2nn(CN(C)CC(=O)Nc3ccc(Cl)cc3)c(=S)o2)cc(OC)c1OC 13071162 KGPRMIJNESPFAW-UHFFFAOYSA-N 478.958 4.080 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1C 13125862 DJTDGASOLYJXQN-OAQYLSRUSA-N 453.568 4.478 0 40 JIAB COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)cc1 13368034 BAGVALCDBGMOTR-UHFFFAOYSA-N 450.520 4.114 0 40 JIAB Cc1sc(NC(=O)CN2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1ccc(F)cc1 13564969 ZTYLEDCTZSQFQX-UHFFFAOYSA-N 464.566 4.495 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C)c(Cl)c2)cc1S(=O)(=O)NCCc1ccccc1 13581831 JJVCWQXHSDWBJK-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cccc(NC(C)=O)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585421 ZTWJAQSYFXNHFS-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13679801 OGTZXXNQTNEZSN-CQSZACIVSA-N 487.405 4.191 0 40 JIAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccccc1)N1CCOCC1 14095229 CNQITCHVXNDHAD-QHCPKHFHSA-N 475.545 4.217 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)C[C@@H](C)O1 14128722 KMXZZLGUMKWMOB-BGYRXZFFSA-N 464.587 4.328 0 40 JIAB O=C(CSc1nnnn1Cc1cccs1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 14129381 KBTSPLKJOFEMRA-GOSISDBHSA-N 484.994 4.499 0 40 JIAB COCCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)Nc2ccccc2OC)=C1C 14184647 IBUZHGWLHJHVDF-HXUWFJFHSA-N 463.456 4.339 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16010198 PCDJELKRSHFNHY-DDOIHHOZSA-N 489.881 4.098 0 40 JIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)Nc1ccc2c(c1)OC1(CCCC1)O2 16225053 FVSSDABWSUJRLR-UHFFFAOYSA-N 451.548 4.407 0 40 JIAB O=Cc1cc(I)c(OCc2cccc(F)c2)c(I)c1 16399138 GMBOBRSEFSOPCT-UHFFFAOYSA-N 482.030 4.426 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OC 16682430 XVQMRRAJRMLZKS-GOOXQAOHSA-N 490.625 4.104 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc3ncccc3c2)N2CCN(c3ccccc3F)CC2)cc1 19349876 CVAVGBXRWTYUOI-HHHXNRCGSA-N 497.553 4.459 0 40 JIAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 19868650 KBMAQBYIXJQLAZ-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB CCN1CCN(C(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)CC1 19944113 LYRFUHQHRNFVRN-FQEVSTJZSA-N 479.024 4.229 0 40 JIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 20043314 MQEYEFYTUDOEHP-JOCHJYFZSA-N 460.596 4.006 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 20460998 GFLFFUKSPFVENL-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB COc1ccc(CN2CCc3nc(SCC(=O)Nc4cc(C)cc(C)c4)nc(O)c3C2)cc1 20467748 BTSKSNIXNYHCLP-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCc2sccc2C1 21958428 FMYAXOBRRRJENE-GOSISDBHSA-N 458.584 4.002 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232874 GCLYIAXTEUKZLS-SFHVURJKSA-N 486.565 4.057 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 22851309 XEUFAWDLJBPJPA-DEOSSOPVSA-N 477.992 4.291 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1 23324821 ZJEJUYLXBBFTIU-UHFFFAOYSA-N 498.992 4.177 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)c1ccccc1Cl 23551974 XWASIWVVYHTQDW-UHFFFAOYSA-N 463.239 4.266 0 40 JIAB O=C(N[C@H](CC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1)c1ccccc1 23935943 OITJQWIZMHVRSF-JOCHJYFZSA-N 482.506 4.310 0 40 JIAB O=C(CN(Cc1ccco1)Cc1cc2c(cc1Br)OCCO2)Nc1ccccc1 24812405 DGOWEYAPWFNDMI-UHFFFAOYSA-N 457.324 4.454 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccco6)[C@H]45)[C@@H]3C2=O)cc1 32594554 CKDGPSZNZCCFFV-UYKVLPSVSA-N 464.568 4.016 0 40 JIAB CCOC(=O)c1ccc2c(c1)n(CC(=O)Nc1c(C(C)C)cccc1C(C)C)c(=O)c(=O)n2CC 32672133 LEFDDOLDFVSOFA-UHFFFAOYSA-N 479.577 4.245 0 40 JIAB CCn1ncc2c(C(=O)N[C@H](C)c3ccc(NS(C)(=O)=O)cc3)cc(-c3cccs3)nc21 32928077 RTBUAMWNDGKVLB-CQSZACIVSA-N 469.592 4.042 0 40 JIAB COc1cccc(-n2c(SCc3ccccc3)nc3cc(C(=O)N4CCOCC4)ccc3c2=O)c1 33078096 GLTRIKLOJBGQPJ-UHFFFAOYSA-N 487.581 4.159 0 40 JIAB COc1ccc(Cc2nnc(NC(=O)Cc3csc(-c4ccc(OC)cc4)n3)s2)cc1 40283057 RXRUZRAPEMGGNM-UHFFFAOYSA-N 452.561 4.451 0 40 JIAB Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(F)cc4F)s3)nc2c1 41086244 JEXCQSVMBWUQKL-UHFFFAOYSA-N 460.491 4.069 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(F)cc3)nc(-c3ccc(F)cc3)cc2n1[C@H]1CCS(=O)(=O)C1 41104908 MPGMVUQUCDNANK-IBGZPJMESA-N 482.512 4.297 0 40 JIAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N[C@@H]4CCN(Cc5ccccc5)C4=O)cc3)o2)c1 58011020 XMJCOGDPIWFBFA-HSZRJFAPSA-N 452.514 4.243 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@]12C(=O)Nc1ccccc12 59487379 WLWRWWMRVLYYQB-ATRCONBKSA-N 483.955 4.355 0 40 JIAB biogenic COc1ccc(CCN(C)S(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)cc1OC 62582483 WUEJPBYJJCMYTO-UHFFFAOYSA-N 497.436 4.453 0 40 JIAB COC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1 62630638 CFVIAQKDUITZSH-QFIPXVFZSA-N 478.570 4.180 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4ccc(Cl)cc4)CN3C2=O)cc1Cl 72333004 GXDIFHUILZNIBM-KRWDZBQOSA-N 465.362 4.066 0 40 JIAB O=C(CC1(CC(=O)N2CCN(c3ccc(F)cc3)CC2)CCCC1)NCCc1ccccc1 107800220 DQEGSBYMAGLMRI-UHFFFAOYSA-N 451.586 4.174 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1 197761100 MJHVRVPPPUHBOM-SJJVXOANSA-N 466.562 4.033 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(N[C@H](C)c3ccccc3)c(C(=O)O)c2)cc1 217619697 VTWZUVXCKBVDGV-QGZVFWFLSA-N 454.548 4.088 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 222545576 PJPVOKKWPBVNCS-GOSISDBHSA-N 456.539 4.215 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc2c(c1)CCC2 223203528 BIRSGXQDAQKWDH-FQEVSTJZSA-N 454.636 4.027 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223519477 YYCLIABPAKBTDU-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C(=O)NCCCO)c2ccccc2)cc1 223567352 VYQWMYNNFMEXIU-SANMLTNESA-N 480.992 4.160 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1 223666612 OGDDGVNXYJHBKP-CQSZACIVSA-N 491.462 4.206 0 40 JIAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc(Br)c(Cl)c3)ccc21 223880836 MTOFDLPTDDQAIU-UHFFFAOYSA-N 455.761 4.202 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1OC 223895044 FZBIRGNVUQACSP-GOSISDBHSA-N 456.558 4.252 0 40 JIAB COc1cccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC2CCCC2)c1 224039011 DBTRPRJRKGSLEX-LJQANCHMSA-N 468.594 4.121 0 40 JIAB C[C@H](C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224220086 DEGSLYOTYMZLCZ-IIBYNOLFSA-N 478.561 4.462 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCCC1 224879497 HJWLIBSKTWKBEV-UHFFFAOYSA-N 460.499 4.344 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1NC(C)=O 225315461 VSJMUMUCPCDSOH-CLJLJLNGSA-N 498.612 4.471 0 40 JIAB O=C(NCCSc1nc(-c2ccccc2)n[nH]1)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 225904183 NNBMKAZGPSRKGN-IBGZPJMESA-N 456.015 4.246 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(Cc2c(Cl)cccc2Cl)C1 225910889 MJUOWGUMTCDBAY-MRXNPFEDSA-N 484.449 4.403 0 40 JIAB C=C(OCCCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)nc(O)c32)cc1 253620377 MLSGEINZNZXCBA-UZLBHIALSA-N 479.581 4.413 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1ccnc(-c2cnn(C)c2)c1 257322390 WFUAHSUTCMIBJB-IEUSDUHPSA-N 471.605 4.099 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1)C(=O)NC1CCCCC1 408606410 IQPAKOVOZLMSFA-CQSZACIVSA-N 454.951 4.496 0 40 JIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1 408636598 AXBWPOHMSCCCMX-UHFFFAOYSA-N 494.314 4.030 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)c3)C(=O)[C@@H]2C1 408640797 JUYUNWBUMKGHHW-REVPJUDFSA-N 472.541 4.047 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1ccc(Br)cc1 408663693 QGGYLTHFLSJFIN-UHFFFAOYSA-N 493.313 4.041 0 40 JIAB O=C(CCN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1nccs1 408669024 WRFMGDZWWNVOAX-UOYQGRGCSA-N 498.391 4.065 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)c1 408678941 KXTBYEWBBYMKIY-UHFFFAOYSA-N 471.623 4.196 0 40 JIAB CCn1c(CNC(=O)COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1C(C)C 409058030 RQXJIMXWXRIQRA-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 409340899 BPBWTGTVAYKDRY-ZHACJKMWSA-N 499.021 4.139 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OCC(C)C 409356114 FKXPHDIMWDQKOE-QRVIBDJDSA-N 480.586 4.351 0 40 JIAB O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 509731238 VRJQOKMLQHCIGZ-FQEVSTJZSA-N 479.389 4.361 0 40 JIAB O=C(Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 520261430 PJEBTYAWTCSOGK-FQEVSTJZSA-N 473.510 4.044 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 895609 NXOGYTFGRLTLBF-FQEVSTJZSA-N 467.591 4.232 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 1339265 FCILTBVNCSBODC-DEOSSOPVSA-N 489.919 4.362 0 40 JIAB O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)Nc1ccccc1N1CCOCC1 1364900 HWZQTSUJBSGMEK-UHFFFAOYSA-N 498.612 4.300 0 40 JIAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2)sc2c1[C@@H](C(=O)OC)CC2 1773640 LTTMFCVOKIJSHY-AWEZNQCLSA-N 451.928 4.189 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c(OC)c1 2101729 PGJLPDRUWGVTOE-CUBQBAPOSA-N 481.552 4.070 0 40 JIAB biogenic COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)N[C@@H](C)CCc1ccccc1 2120904 ISSRXLYHJKAISM-WIRXAFICSA-N 454.592 4.190 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2410746 XZWCBPKCGOACNU-JXFKEZNVSA-N 470.319 4.288 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)N1CN(CCc2ccccc2)c2nc3ccccc3nc21 2422402 YTZULIOSYZOVES-UHFFFAOYSA-N 450.951 4.499 0 40 JIAB O=C(C[C@H](c1nc2ccccc2c(=O)[nH]1)c1nc2ccccc2s1)NCc1ccc2c(c1)OCO2 3335096 NWQUEDSOZDUCTI-QGZVFWFLSA-N 484.537 4.100 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCc4nc5ccccc5s4)cc3C2=O)cc1 3369060 PSGKPPCVQNEXMQ-UHFFFAOYSA-N 471.494 4.412 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nnc(-c2ccccc2)o1 3534985 IPEFNKXUCJOAPB-UHFFFAOYSA-N 483.480 4.289 0 40 JIAB COc1ccc(OC)c([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2)c1 4201279 HVLFOCYHLOBBQX-JOCHJYFZSA-N 482.558 4.261 0 40 JIAB CCCOc1ccc(CNC(=O)Cn2nnc(-c3ccc(OCc4ccccc4)c(OC)c3)n2)cc1 6500724 SNODFMPDUPVKRX-UHFFFAOYSA-N 487.560 4.033 0 40 JIAB Cn1c(SCC(=O)c2cn(C)c3ccccc23)nnc1-c1cc(Br)ccc1O 8993650 OGKLSXIHDANGEU-UHFFFAOYSA-N 457.353 4.417 0 40 JIAB COc1ccc2c(COC(=O)CSc3nnc(NC4CCCCC4)s3)cc(=O)oc2c1 9119963 UPOPSNYEIRNWKM-UHFFFAOYSA-N 461.565 4.233 0 40 JIAB COc1ccc(NC(=O)CCCSc2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1 9128332 QZUNMOKTYBYAGE-UHFFFAOYSA-N 488.635 4.257 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 9223311 KVASTRAVULKLEL-UHFFFAOYSA-N 464.905 4.036 0 40 JIAB COc1cc(CCC(=O)OCc2nnc(-c3ccccc3Br)o2)cc(OC)c1OC 9396948 SBLBIWAVIVGECN-UHFFFAOYSA-N 477.311 4.201 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9403562 QUNMCNVKDBHYEB-UHFFFAOYSA-N 497.960 4.156 0 40 JIAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 9435607 VVPJMKNHZDZDTF-KXBFYZLASA-N 462.403 4.341 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1cc2ccccc2o1 9508398 ZRJGXEJRJBQARP-UHFFFAOYSA-N 468.453 4.411 0 40 JIAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 9616819 HBGFTFMREIHGJY-UHFFFAOYSA-N 478.505 4.445 0 40 JIAB C[C@@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(Cl)ccc1Cl 9630681 JUMMYBSMCZRVHF-HCVBEMKVSA-N 453.366 4.196 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1 9641708 VMAATYSQHFZKAO-UHFFFAOYSA-N 468.575 4.129 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N[C@H]3CCS(=O)(=O)C3)n2C2CCCCC2)cc1 9662700 UIIFOXXYEQGILQ-IBGZPJMESA-N 490.695 4.143 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 9669709 CFHMEZSDADNUDH-QFIPXVFZSA-N 493.025 4.127 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2C2CCCC2)cc1 9934051 FSXGFMIWWPRFSM-OAQYLSRUSA-N 467.497 4.111 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(F)ccc21 11726400 JNEPOXSIDWASOU-GWCIHTFMSA-N 461.584 4.166 0 40 JIAB CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c3ccccc3ccc21 12354684 RBLKUVAURGKLLL-KGNHYALCSA-N 471.629 4.218 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1c(Cl)cccc1Cl 12507865 PCQIAYXPZOOQGL-UHFFFAOYSA-N 463.408 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)/C=C/c1c(Cl)nc2sccn12 12531202 KRGDZRUBRZEFAN-BQYQJAHWSA-N 465.000 4.184 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2F)c1 12549298 HXZPPZAUXJGILJ-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(Cc3ccccc3)[C@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1 12703319 SPZTZFPMGBTSNV-SANMLTNESA-N 498.587 4.070 0 40 JIAB COc1cc(Br)c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1OC 12750417 NIDSWFQBQSFDNY-UHFFFAOYSA-N 476.367 4.332 0 40 JIAB CCCn1c(SCC(=O)c2cc(C)n(CCC(=O)OC)c2C)nc2sc3c(c2c1=O)CCC3 12816283 WSILDGZTLUKCOQ-UHFFFAOYSA-N 487.647 4.313 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(C(=O)c3ccc(C(C)C)cc3)CC1)C2=O 12943141 NGHAOLKDKJFJJW-UHFFFAOYSA-N 482.669 4.442 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C)c1C 13003489 FOCNHQKUSSGCRK-UHFFFAOYSA-N 489.597 4.298 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 13127989 GUIFEBPHQNFMNE-MRXNPFEDSA-N 494.646 4.182 0 40 JIAB CC[C@H](C)n1c(SCC(=O)N2CCCC[C@H]2C(=O)O)nc2sc3c(c2c1=O)CCCCC3 13254548 KVRAFTMUFGNIMN-HOCLYGCPSA-N 477.652 4.256 0 40 JIAB CSCC[C@H](C(=O)N1CCCCC1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13400738 NGEXPXBTNLOQIS-JEZXRVLCSA-N 474.626 4.013 0 40 JIAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500877 OJCNIAUTOGYCLR-UPVQGACJSA-N 464.614 4.461 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507613 YBZGSPUUXRPUOS-DEOSSOPVSA-N 463.534 4.134 0 40 JIAB CN(C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)c1ccccc1 13669955 FLMAYVKXGOLDAJ-UHFFFAOYSA-N 459.365 4.307 0 40 JIAB Cc1cc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc(C)c1Br 13683734 DYXCHNBNUWBVJQ-UHFFFAOYSA-N 468.351 4.408 0 40 JIAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4ccccc4Br)s3)CC2=O)cc1 13944259 LKOYOUKNVYYECM-GFCCVEGCSA-N 473.352 4.082 0 40 JIAB C[C@H](NCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)c1ccc(S(C)(=O)=O)cc1 14116451 LVSOFSPXYZTEFJ-HNAYVOBHSA-N 473.645 4.242 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(C)c(F)c3)c2)S1 14240616 UWHJZYRDXGTGOM-IBGZPJMESA-N 456.543 4.055 0 40 JIAB COc1cc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc(Cl)c1OC 14498964 NIDPKXSRBKJXEE-UHFFFAOYSA-N 477.348 4.019 0 40 JIAB CN1C(=O)N(C)C(=O)C(Cc2cccc(Br)c2)(Cc2cccc(Br)c2)C1=O 14945144 VZKGQRZSYFXAGL-UHFFFAOYSA-N 494.183 4.034 0 40 JIAB Cc1ccc(C)c(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 15154856 WCBRYWPWGFHPED-QGZVFWFLSA-N 478.998 4.315 0 40 JIAB O=C(Cc1cn2ccsc2n1)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 15764542 FMWZLVHXFXTRNJ-UHFFFAOYSA-N 494.642 4.220 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(I)cc1 16491386 HLSHBBHLUCSNIC-UHFFFAOYSA-N 498.386 4.253 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1ccc2c(c1)OCCO2 18109321 YLUXVCWFOYKQCP-INIZCTEOSA-N 486.977 4.427 0 40 JIAB Cc1ccccc1CCN(Cc1cc2cccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccco1 19237130 JTVKMWWYVFHYTJ-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1Cl 20006102 BPPDRGPENBUYBP-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 20011640 QUTLPGZFEXQRRJ-UHFFFAOYSA-N 491.382 4.096 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccccc2OC)cc1 20490133 XXMJHPCGCLVPAL-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)c1 20574177 TYGLADTWNSNAGH-AREMUKBSSA-N 475.545 4.361 0 40 JIAB CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1F 22074086 VNJKTCAAXCDCEL-UHFFFAOYSA-N 481.406 4.378 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2CC)cc1C 22268283 DWCBRYGPXDLOPN-DEOSSOPVSA-N 466.603 4.484 0 40 JIAB CCSc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(OC)cc3s2)cc1 22998460 OIGSMWLLVJNJQI-UHFFFAOYSA-N 457.621 4.396 0 40 JIAB O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)N1c2ccccc2CCc2ccccc21 25576370 AIHKSENEBGWJSS-UHFFFAOYSA-N 456.571 4.370 0 40 JIAB COC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)s1 27807094 COZPXAMWIBAKKL-UHFFFAOYSA-N 456.514 4.360 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 30753885 UJEOVBGOBMLSJD-XMMPIXPASA-N 471.667 4.142 0 40 JIAB Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)NCc3nnc4ccccn34)c12 32870451 UXSMUQWOYUZOTQ-UHFFFAOYSA-N 452.396 4.190 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C)N1CCCC1 32902434 HNKQFJYDWQCUFI-FQEVSTJZSA-N 473.499 4.170 0 40 JIAB Cc1c(OCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)ccc2ccccc12 33780257 VIUUIHFCSLKXAE-UHFFFAOYSA-N 462.531 4.285 0 40 JIAB COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCc1ccc(C(=O)O)o1 33850925 HSIFFNPQDWRGLG-XNTDXEJSSA-N 496.472 4.376 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33861367 ZDAPTDJASRLXAV-CQSZACIVSA-N 473.986 4.182 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)c3c(C)noc3n2)cc1 36613748 RZBUPYNSSURPDV-UHFFFAOYSA-N 460.509 4.304 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(F)ccc5C)n4ccn3n2)cc1 38487025 RVRQPSIZVVXLPL-UHFFFAOYSA-N 462.510 4.231 0 40 JIAB COc1ccc(OCCOC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)cc1 39475925 HXFNBMAAELNWOI-UHFFFAOYSA-N 472.541 4.203 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCCCC3)n2)c1 41104897 TZKBWWKXKNLPOO-HXUWFJFHSA-N 496.633 4.228 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 44899792 DQENUDGGWGTNCP-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCSc1ccc(Cl)cc1 44900280 RQHJWMDVHODZRJ-UHFFFAOYSA-N 455.001 4.254 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3[nH]ncc3c2=O)cc1Cl 51316566 MXPDSQDTYQJXMV-UHFFFAOYSA-N 469.954 4.118 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3-n3cccn3)cc2)ccc1F 57994044 MBGIITDZCFNXFB-UHFFFAOYSA-N 464.522 4.051 0 40 JIAB CN(C)CCn1cc(NC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccccc2)cn1 58105111 NZNMEIATUHAZIH-UHFFFAOYSA-N 465.561 4.157 0 40 JIAB COC(=O)c1cc(S(=O)(=O)NC2(c3ccc(F)cc3)CCCC2)c(Br)s1 58161708 IHROSPXCKUOXIU-UHFFFAOYSA-N 462.362 4.184 0 40 JIAB O=C1NC2(CCCCC2)C(=O)N1CCC(=O)N1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1 58308618 KFJJTVVEDHAXQQ-GOSISDBHSA-N 451.489 4.404 0 40 JIAB CCOc1cc(Br)c(CC(=O)Nc2cccc(CN3CCOCC3)c2)cc1OCC 60059388 WEADHESDYCPUAX-UHFFFAOYSA-N 477.399 4.260 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(F)cc5C)c(=O)n4ccn3n2)cc1 67290776 UOKZCSNVIOVOOC-UHFFFAOYSA-N 488.523 4.076 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1OC 67689538 XVHIHBIVTDVLLE-UHFFFAOYSA-N 495.626 4.126 0 40 JIAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(F)c(Cl)c4)c3)c2)n1 71768404 DUIOZWDARXUMRE-UHFFFAOYSA-N 454.893 4.337 0 40 JIAB CC(C)S(=O)(=O)c1ccc(CC(=O)N[C@H]2CCC[C@H](OC(=O)Nc3ccc(F)cc3)C2)cc1 77100750 SZRXIWXPEGTYNB-SFTDATJTSA-N 476.570 4.226 0 40 JIAB O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 96021391 ZUBASVWEFKDXND-AQTBWJFISA-N 456.498 4.230 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc2c1OCCO2 96114306 ZSZMOKPCYVEPRN-SQJMNOBHSA-N 471.465 4.104 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114846 FNSJFCRPHHXGHA-INIZCTEOSA-N 462.454 4.280 0 40 JIAB biogenic CCOc1cc(/C=C2/N=C(c3ccc(OC)c(OC)c3)OC2=O)cc(Br)c1OC 96634961 CBVAYQBOYYJDMK-OQLLNIDSSA-N 462.296 4.218 0 40 JIAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2cn(CC(=O)O)c4ccccc24)CC3)cc1 106315733 BOYFKCPUCBKBMM-HSZRJFAPSA-N 477.542 4.042 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 216236038 HRUGMYFHNFNVGB-UHFFFAOYSA-N 495.483 4.076 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C 223316174 SSMCMOUZMKYWFL-SFHVURJKSA-N 474.623 4.411 0 40 JIAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223321661 WJLYZGZPKQHOBW-NDEPHWFRSA-N 490.600 4.169 0 40 JIAB COCc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)c1 223838718 NCISFKTTWZMMLU-UHFFFAOYSA-N 474.966 4.329 0 40 JIAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(=O)(=O)c2ccccc2)cc1 224064378 YWUAFDKRGRWRGI-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224404086 LNUQGUGUMDZGHA-QHCPKHFHSA-N 468.569 4.396 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1cccc(CN2CCCC2)c1)S(=O)(=O)c1ccccc1 224593390 IVYFQEHJIQFFKE-UHFFFAOYSA-N 491.657 4.357 0 40 JIAB CCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224625028 KPESRPKFWKLJGY-HSZRJFAPSA-N 454.611 4.403 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224632049 VQLPVKAOVZLGFF-JOCHJYFZSA-N 478.058 4.105 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)cc1C 224759742 XXPHEQIRXVVDMS-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(C)cc2)cc1 224906818 GZWLWSVDHMMJIE-UHFFFAOYSA-N 479.602 4.438 0 40 JIAB COc1cccc(N(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)c1 224929707 NWJJPQXANXOZTD-UHFFFAOYSA-N 466.603 4.470 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225148756 NNEMUQFPKSTMEU-ZDUSSCGKSA-N 498.026 4.099 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1 225210606 BWVRYHIKIIRKAF-CLJLJLNGSA-N 498.612 4.338 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225613021 CHYWKJIOIOZBNP-RUZDIDTESA-N 496.991 4.122 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCCC4)cc(N4CCOCC4)n3)CCCC2)cc1 225976616 QGCBWSPKENBRIY-UHFFFAOYSA-N 498.672 4.241 0 40 JIAB Cc1cc(C)c2nc(O)c([C@H](c3nnnn3C[C@H]3CCCO3)N3c4ccccc4C[C@H]3C)cc2c1 253498156 MVDWLBOOVPOSQJ-IOZGHAEBSA-N 470.577 4.263 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CC[C@]4(CN(CCc5ccccc5)C(=O)O4)C3)CCOCC2)c1 257225462 FGHHUQORGRJMFZ-HHHXNRCGSA-N 462.590 4.018 0 40 JIAB Cn1cc(-c2cc(C(=O)N3CCCC[C@H]3c3nc(N)ncc3-c3ccc(F)cc3)ccn2)cn1 257248695 JEURPGODMRPTRR-QFIPXVFZSA-N 457.513 4.028 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3nc4ccccc4n3)C2)n1 257257505 KPXGGEVZBRREPJ-GOSISDBHSA-N 475.984 4.014 0 40 JIAB CC1(C(=O)N2CCOC[C@H](Cc3ccc4ncccc4c3)C2)CCN(C(=O)c2ccccc2)CC1 257285645 PIDGOMBTCPTRDE-HSZRJFAPSA-N 471.601 4.195 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260926464 IWOBODATJUGMME-HTAPYJJXSA-N 474.623 4.005 0 40 JIAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408601860 BYQUCJOFHWLDDD-UHFFFAOYSA-N 465.724 4.203 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408618870 GPTBGQKQARJTOP-UHFFFAOYSA-N 451.759 4.056 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)sc2c1CCC2 408621405 RRSCRGNSUWJKAC-UHFFFAOYSA-N 470.572 4.101 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)c1 408626837 XTTYYAITHCBVDG-UHFFFAOYSA-N 498.992 4.200 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408641008 BZBWFYGLDAZTBM-ROUUACIJSA-N 487.339 4.193 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1cccc(Cl)c1Cl 408654387 BLPISEOJEYCDSL-QCQDVHPSSA-N 485.323 4.100 0 40 JIAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1 409171131 YXXSTGXIMNIXTG-UHFFFAOYSA-N 474.970 4.344 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21 409194065 NAKUXIJEIUJKRD-BHDDXSALSA-N 495.362 4.188 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@H](O)COc2cccc(C(F)(F)F)c2)C1=O 512901650 JZUXFFBNVYGCID-WMZHIEFXSA-N 458.436 4.066 0 40 JIAB C[C@@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 514289321 IFMKSMABXKMTQT-NLJOTIRTSA-N 461.537 4.032 0 40 JIAB biogenic,in-vitro Cc1cc(C)nc(Nc2cc(C)nc([C@@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)n2)n1 585291514 DBHSQXJTQQZKOL-ZJVMWOEPSA-N 460.586 4.053 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC3CCCCCC3)[C@@H]21 604418626 METGQIDDBCGZNC-RUZDIDTESA-N 477.561 4.048 0 40 JIAB COc1ccc(CC(=O)N2CCC[C@@H](c3ccnc4c(C(=O)Nc5ccccc5)cnn34)C2)cc1F 1614938112 RADMACYQOUTJTN-LJQANCHMSA-N 487.535 4.078 0 40 JIAB CN(CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@@H]1CCCN(c2ccccc2)C1=O 1615055145 GSTSDJNPJXTWCO-RRPNLBNLSA-N 453.586 4.288 0 40 JIAB O[C@H]1CN(Cc2ccc(OCCn3cnc4ccccc43)cc2)C[C@@H]1Oc1cccc(Cl)c1 1615189078 CCORMRTVFSVBNV-UIOOFZCWSA-N 463.965 4.393 0 40 JIAB Cc1csc(C[C@@H]2CCCN(C(=O)c3nn(C)c(C(F)(F)F)c3Br)C2)n1 1615610978 SFRJMJLZVUZCKM-JTQLQIEISA-N 451.312 4.061 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 884210 UFHBBHMGXUWRNQ-QFIPXVFZSA-N 465.619 4.209 0 40 JIAB O=C(Nc1ccccc1O)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 1953607 WVSSQBBKICZFQC-UHFFFAOYSA-N 461.905 4.118 0 40 JIAB CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccco4)CC(=O)N32)cc1OC 2123587 MNRHCCKAGSSPIQ-WXVAWEFUSA-N 485.540 4.053 0 40 JIAB biogenic Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12 2129834 KXTNNBHRHWHLGG-UHFFFAOYSA-N 470.275 4.020 0 40 JIAB biogenic CC1(C)Cc2c(sc3c2c(=O)n(-c2cccc(Cl)c2)c(=O)n3CC(=O)Nc2ccccc2)CO1 2232557 TXOGXIZNYACJPR-UHFFFAOYSA-N 495.988 4.357 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2277978 USWRLJQICVZNEU-UHFFFAOYSA-N 455.493 4.276 0 40 JIAB COc1ccc(Cn2c(N)c(C(=O)NCc3ccccc3OC)c3nc4ccccc4nc32)cc1 2290405 KSMHBLRIBZLXQW-UHFFFAOYSA-N 467.529 4.162 0 40 JIAB COc1cc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc(OC)c1OC 2291627 YVZGDEPGAQVRBQ-UHFFFAOYSA-N 497.555 4.154 0 40 JIAB COc1cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2ccc(Cl)cc2)CC3=O)cc(OC)c1OC 2421516 PNZBZUQRVZVSME-CQSZACIVSA-N 467.909 4.321 0 40 JIAB C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(=O)N(C)c1ccccc1 2640312 GEPOBNPQYBREHM-QMEWPPBRSA-N 490.581 4.046 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 3294996 UFRZGAHMNYCVQS-UHFFFAOYSA-N 460.607 4.313 0 40 JIAB O=C(COC(=O)CCC(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1Br 3317509 NLCTXBAPAOYIDQ-UHFFFAOYSA-N 487.119 4.496 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3c(-c4ccccc4)noc3C)CC2)c1C 3556829 YCBVYLMRQKNGSQ-UHFFFAOYSA-N 467.591 4.030 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)cc1 5415116 MHEPSHNICLIHBM-WMZHIEFXSA-N 486.593 4.485 0 40 JIAB biogenic,in-vitro CC(C)Oc1ccccc1NC(=O)Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21 6278456 BYMQCUZTEOQZCE-UHFFFAOYSA-N 463.559 4.436 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NCCc1ccccc1)OCO3 6446481 ZWYOSKBJPWZFTB-UHFFFAOYSA-N 471.582 4.376 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)sc2c1 8660849 IXEYZMYPWVJJRT-HUUCEWRRSA-N 486.619 4.174 0 40 JIAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 8684621 PHLSBOHMJKEABJ-KALPRAJFSA-N 452.485 4.388 0 40 JIAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc(C(F)(F)F)c1 8692110 HSSSICCFPIJNLF-UHFFFAOYSA-N 484.430 4.417 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2cccc(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8869240 XVGLEWCVFBVHTR-MRXNPFEDSA-N 472.390 4.230 0 40 JIAB O=S(=O)(c1ccc2oc(SCc3csc(-c4ccccc4)n3)nc2c1)N1CCOCC1 8980663 WNJNLSYQRGXKOR-UHFFFAOYSA-N 473.601 4.265 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8987455 LNLAANMHKZRNOB-UHFFFAOYSA-N 480.552 4.301 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)cc2)c(F)c1F 9064944 UJHHBGARWMXJEI-UHFFFAOYSA-N 454.401 4.131 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C 9191717 DRDLCZOSMDXBNB-OAHLLOKOSA-N 463.969 4.003 0 40 JIAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cc(Cl)ccc2C)CC1 9193074 PZYBJVUWNJTFBG-UHFFFAOYSA-N 484.984 4.076 0 40 JIAB CC[C@H](C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 9283436 RGCSSWCXTFUDCH-INIZCTEOSA-N 477.538 4.373 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9411942 RUGDXFIKYLDPGU-AREMUKBSSA-N 493.947 4.185 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 9445417 WUHNLYABKJNBDV-INIZCTEOSA-N 470.547 4.425 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)n1-c1ccccc1 9469604 SVGXONDMPIWAMG-UHFFFAOYSA-N 457.559 4.237 0 40 JIAB C[C@@H](NC(=O)COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl 9493598 LOXXPEXYTDGEGY-TWLOVUBOSA-N 467.393 4.046 0 40 JIAB O=C(c1ccc2c(c1)OCO2)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCO3 9610734 PMRQFDJHHQIBBW-UHFFFAOYSA-N 461.857 4.392 0 40 JIAB CC(C)OCCCn1c(SCC(=O)NCCc2ccccc2)nc2c(oc3ccccc32)c1=O 9752074 MLJZLENDSJMGNC-UHFFFAOYSA-N 479.602 4.409 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)c2n1 9795421 YXKNPLSOIQZCRQ-MRXNPFEDSA-N 479.385 4.449 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)[C@@H](C)Cc2cccs2)cc1 9798797 WPDSROAJDHQSNZ-XWJIAHPJSA-N 483.634 4.217 0 40 JIAB O=C(NCCOc1cccc(Cl)c1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9861027 WOJAHURISVUZBO-HXUWFJFHSA-N 493.412 4.495 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)cnc21 9953706 JNSPUOKZQDSUJM-UHFFFAOYSA-N 461.547 4.016 0 40 JIAB CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3ccccc3Cl)nnc12 9971182 PNIFQUQICMCAHK-UHFFFAOYSA-N 472.014 4.444 0 40 JIAB COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc(OC)c1OC 9983806 GFJJKBILLKGGSO-SFHVURJKSA-N 454.445 4.124 0 40 JIAB CN(C(=O)CSc1nnc(-c2ccco2)n1C)[C@]1(c2ccccc2Cl)CCCCC1=O 10109519 ZIPINTIEUCDCNX-QFIPXVFZSA-N 458.971 4.318 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]2)cc1 10272767 CXDLSPJUFBSHDB-UHFFFAOYSA-N 477.995 4.110 0 40 JIAB COc1cc(OC)cc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)c1 10353195 XXIBWLKEXIHZAV-JOCHJYFZSA-N 464.547 4.349 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)cc1 11000735 QGIYKNFZOCYQQZ-UHFFFAOYSA-N 450.560 4.324 0 40 JIAB C[C@H](Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12629837 CBFBYKOXQYOAGN-JXFKEZNVSA-N 490.050 4.319 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2Cl)c1 12758066 MYRJCPCYUGPMSE-UHFFFAOYSA-N 454.976 4.420 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 12789285 OCRWOQGHAQLVBF-QHCPKHFHSA-N 456.608 4.076 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N[C@@H]1CCN(Cc2ccccc2)C1 12798940 FRYLZUJIVNPKPN-LJQANCHMSA-N 472.618 4.244 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(C)cc1C)C(=O)C(C)(C)O2 12875949 YVMDOHXYLMZROH-UHFFFAOYSA-N 451.567 4.365 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccc(C)o2)c1 13031548 WVQSGJKFSQBGHE-SANMLTNESA-N 489.576 4.278 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2c1C 13134794 TZVIPMNCXTVVIP-LLVKDONJSA-N 459.549 4.333 0 40 JIAB CCc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)C)c1ccc(O)cc1 13501387 YVMGMECKMQJDLK-MHZLTWQESA-N 488.588 4.367 0 40 JIAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1 13506270 TVENCDFVQCBLOR-VWLOTQADSA-N 490.629 4.269 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506963 WQTXFUSQEDWAAL-XMMPIXPASA-N 481.499 4.121 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(C)cc2C)cc1 13673549 HFYDQBGBOHWTQB-UHFFFAOYSA-N 471.667 4.189 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)nc12 13977849 LKKUABCRDHDOFA-GASCZTMLSA-N 459.593 4.224 0 40 JIAB CN(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 14077223 HAACMUVLWIAZSK-UHFFFAOYSA-N 473.964 4.362 0 40 JIAB O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(I)cc1 14270771 OPKUYKUBORLFKN-UHFFFAOYSA-N 457.293 4.167 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1 14271606 VTNRGQVPMOJIRU-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccccc3OCc3noc(C)n3)n2)c(OC)c1 14774541 KMHOGLNCZSLAEK-UHFFFAOYSA-N 452.492 4.350 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cccc(C(C)=O)c2)c1 16045200 PHFWLPBRVIGNPC-UHFFFAOYSA-N 457.596 4.162 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C 16741875 RIBCGEZUFNHVBY-LJQANCHMSA-N 476.510 4.417 0 40 JIAB Cc1ccc2c(C)c(CCC(=O)O[C@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)c(=O)oc2c1 17265845 ONMITPACSSUURY-QGZVFWFLSA-N 476.529 4.038 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17780374 HGXSYGKIRWSKDW-VABKMULXSA-N 464.905 4.414 0 40 JIAB Cc1[nH]c2ccc(OCc3ccccc3)cc2c(=O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19793358 IXEPKNAIOITOAE-UHFFFAOYSA-N 497.595 4.462 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 19931710 QFHQYCOGOYEEAE-QAPCUYQASA-N 485.433 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1OC 20005328 CPGFRETZHFLVKH-DEOSSOPVSA-N 490.581 4.385 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(F)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014956 YHTLGWNLGNSBEJ-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)c1 20061038 MBQMRSKPDPLKIW-MKMNVTDBSA-N 498.557 4.174 0 40 JIAB O=C1[C@@H]2[C@H](Cc3ccccc3)N[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1C1CCCCCC1 20517946 GUNBQMLEIIYJJG-NBCVKUGOSA-N 477.992 4.026 0 40 JIAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Cn1cnc2sccc2c1=O 21336882 XQXQACPHUOEBDS-UHFFFAOYSA-N 492.557 4.146 0 40 JIAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCCc2ccccc21 22504459 ICYJRXBCVMYXNQ-IBGZPJMESA-N 452.514 4.459 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ccccn2)CC1 23968442 ZEKYRUUODQOVPV-IBGZPJMESA-N 457.603 4.431 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1ccc2c(c1)C(=O)N(C)C2=O 24758760 TYFNLGHRNVOYFZ-UHFFFAOYSA-N 453.292 4.207 0 40 JIAB CC(C)(C)C(=O)NCCCC(=O)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 25050077 YKUQIAPSHDIGCB-QINSGFPZSA-N 486.421 4.088 0 40 JIAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 25062034 AOKYZDVIOKMLNB-IDISGSTGSA-N 485.565 4.096 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114266 MXPLNCWSLYNWIL-UHFFFAOYSA-N 469.588 4.427 0 40 JIAB COc1cc2nc(CN3CCOCC3)n(CCCOc3ccc(C(C)(C)C)cc3)c(=O)c2cc1OC 26400049 KURDTZGMLGBBHW-UHFFFAOYSA-N 495.620 4.013 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ncc(Cc2ccccc2)s1 29791344 ZAVKWOKZBSHOOG-UHFFFAOYSA-N 451.573 4.194 0 40 JIAB COc1ccc(C(=O)N(Cc2ccccc2)C2CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 31070653 ZAPGXZLNNFXKDP-OALUTQOASA-N 456.608 4.167 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 31267379 NLUJSNPOBBMEHC-UKILVPOCSA-N 482.602 4.339 0 40 JIAB CC(=O)Nc1cccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1 31309819 ICSZLHBFGGTOAA-MRXNPFEDSA-N 485.993 4.268 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)c1ccc(NS(C)(=O)=O)cc1 32855399 KWSCLKGLIIRIJH-INIZCTEOSA-N 479.583 4.121 0 40 JIAB Cc1ccc(F)cc1NC(=O)CCc1nc(CSc2nc(-c3cccc(F)c3)n[nH]2)no1 33270957 UVRCGHSNFISBDL-UHFFFAOYSA-N 456.478 4.305 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccccc2)cc1C 33769799 FVJXELSUZCFRNW-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 35167914 YEWSOLMKAIENNP-QFIPXVFZSA-N 481.622 4.244 0 40 JIAB COc1cccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)c1 35372946 WZFWZDSLKNCXNH-UHFFFAOYSA-N 456.999 4.344 0 40 JIAB Cc1cc2nc(COc3cccc(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)cc(=O)n2o1 35378586 HIWYTWDHNDPYSE-UHFFFAOYSA-N 461.518 4.490 0 40 JIAB Cc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 36619654 AVRXFIJLJHDTAG-MEWSVHOLSA-N 456.542 4.312 0 40 JIAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@H](C)C(=O)Nc3ccc(Br)cc3F)c12 40024778 KXBGMWJENPFVEP-SNVBAGLBSA-N 462.275 4.494 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C(C)(C)C)s2)[C@H]1c1ccc2c(c1)OCO2 49545792 CERJSFNETVZXLR-RBUKOAKNSA-N 464.547 4.114 0 40 JIAB O=C(CCCn1cnc2ccccc2c1=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 50826834 NVBALWCECRRRRN-XMMPIXPASA-N 451.530 4.153 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1 59332858 SRZZBUJQWWDNNK-CYBMUJFWSA-N 456.262 4.354 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CSc3nnc(N4CCCC4)n3C[C@H]3CCCO3)cs2)cc1 69946415 IAGZPAQZSASBIG-HXUWFJFHSA-N 498.678 4.296 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)c(OC)c1 85878754 SHHXVPUYTPTORY-CMIONIEMSA-N 477.605 4.350 0 40 JIAB biogenic COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cc(OC)ccc3OC)C2)c(OC)c1 95945241 PNGMLRNAGVBMRN-QHCPKHFHSA-N 482.558 4.261 0 40 JIAB Cc1cc(SCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C)cc1Br 95947767 NVULYOCAOYWAET-UHFFFAOYSA-N 496.452 4.255 0 40 JIAB O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96114733 KSNZKCACYYQECH-SFHVURJKSA-N 477.472 4.478 0 40 JIAB biogenic COc1cccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 222752745 WWLWEXSHXIRYEK-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)c2ccc(C)cc2)cc1 223023058 KSOKDGLYUKRZAO-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)c(C)c1 223069610 PUIPUGIDSMHSMG-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c(C)c1 224369474 GBEYCMYILFRZNC-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1OC 224659203 RQXVRJGEYGYGOF-UHFFFAOYSA-N 482.602 4.217 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)cc1 224975728 ADOCLQYAWFLTGE-LJQANCHMSA-N 466.578 4.223 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1C(=O)N1CCCCCC1 225050248 GDUAZTBDJSNFCO-UHFFFAOYSA-N 491.660 4.139 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 225225473 BULUNLYZGQELJH-QGZVFWFLSA-N 461.400 4.334 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2O1 225576051 ZGEHGCCPODLIDH-SFHVURJKSA-N 486.619 4.460 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1 229667773 PICJIFBNVOJSFY-HWUWQJTLSA-N 477.564 4.318 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 247954566 ZRHLKICJDXMAIH-ORQYLMBXSA-N 489.881 4.098 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 257213407 CHLNTWPEXYJQFZ-YKSBVNFPSA-N 468.916 4.174 0 40 JIAB CN(c1ccccc1)c1ccc(C[C@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)nn1 257275498 NPQSPIHGPZRYIX-HXUWFJFHSA-N 465.561 4.191 0 40 JIAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 260720725 TVDXRNIBDSMEBY-IBGZPJMESA-N 496.681 4.207 0 40 JIAB Cc1cccc(C)c1N1CCC[C@](C)(C(=O)Nc2ccc(OC3CSC3)cc2)S1(=O)=O 260842865 YCYGETGOQUSCOF-HSZRJFAPSA-N 460.621 4.125 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 260941237 RUTGWCKPGBYELV-WXTAPIANSA-N 492.597 4.018 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)cc1 408601073 FBIZNVIFWLGWSB-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(N4CCCCC4)o3)C(=O)O)n[nH]2)c1 408634478 VCANNJIQMOSCLV-AQTBWJFISA-N 456.524 4.290 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408663051 NKFPKSACAFTNAZ-ZTFGCOKTSA-N 499.350 4.408 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408666713 ROGDEWFYQNLPOT-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 408876645 PNBMCEPXVWNSLE-QKSFETHESA-N 468.578 4.260 0 40 JIAB CCOc1cc(Br)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 409097851 OFPUKNCIOMEGJP-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccc(Br)cc23)C1=O 409136330 TYYWXNJTUPQTHX-ZDLGFXPLSA-N 494.411 4.003 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc3ccccc23)c1=S 409155099 BOYQGRUPYGAPBP-UHFFFAOYSA-N 459.575 4.464 0 40 JIAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3ccc(I)cc3)cc2)o1 409179374 MKXZZBBFDKLRDQ-UHFFFAOYSA-N 475.238 4.159 0 40 JIAB CCCn1cc(C(=O)N2CCOc3ccccc3CCCCC3(CCN(C(C)=O)CC3)C2)cn1 643563696 MPBSEYJNUAFSMS-UHFFFAOYSA-N 466.626 4.169 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCCCCO)ccc21 643574416 WDLYJDQDTXISSX-UHFFFAOYSA-N 480.653 4.293 0 40 JIAB NS(=O)(=O)c1ccc2c(c1)CCN2C1=NCCCCCCOc2ccccc2Oc2ncccc21 1615141199 FJWKGMYKPMUWFG-UHFFFAOYSA-N 492.601 4.283 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 945131 FXINDHYVWGHQQU-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 982919 PIKZCSKWJLTQEA-IBGZPJMESA-N 495.601 4.058 0 40 JIAB c1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1 1327857 IGLWJHDWCPVHQR-JOCHJYFZSA-N 473.631 4.304 0 40 JIAB Cc1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)C2)cc1 1334467 RIINUGDAVOZOLJ-OAQYLSRUSA-N 484.604 4.189 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(Br)c1 2426668 GKJJOADDFBPJLA-FQEVSTJZSA-N 455.352 4.443 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCc3ccc(C(=O)OC)cc3)c2)cc1 3252847 XWTVOLGDZCAPML-UHFFFAOYSA-N 497.569 4.362 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc2c1CC[C@H](C)C2 3275159 ATHKZEFOWWWVEV-NSHDSACASA-N 496.379 4.313 0 40 JIAB Cc1nc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c2c3c(sc2n1)CCCC3 3339320 NKZKNHLZKAODPL-UHFFFAOYSA-N 480.011 4.345 0 40 JIAB CCCn1nc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2c1=O 3344377 LQZXMNAZBCIXCS-UHFFFAOYSA-N 467.831 4.274 0 40 JIAB COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCc2ccccc21 3364211 MHEGBZJBCKWFBD-UHFFFAOYSA-N 450.560 4.075 0 40 JIAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4ccccc4Cl)CC3)cc21 3644920 YMZMVKGMUVFYQD-UHFFFAOYSA-N 488.972 4.031 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C)c2ccc3oc(=O)sc3c2)cc1 3653734 VFGSBVXPWVVWKO-UHFFFAOYSA-N 455.513 4.207 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2 3961393 LNELBQZKXVASLW-AWEZNQCLSA-N 469.481 4.127 0 40 JIAB biogenic CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(OC)c1OC 4302400 DKQYRDBSRIWANN-JOCHJYFZSA-N 450.535 4.087 0 40 JIAB C[C@@H](NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1 5957069 FXMSGXQDOWUWBG-YKSBVNFPSA-N 460.530 4.292 0 40 JIAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@H]4CCN3C[C@@H]4C(=O)Nc3cccc(O)c3)nn2)cc1 8297732 CRJDKLOMILAIFU-CKUXNOBLSA-N 459.594 4.297 0 40 JIAB biogenic,in-vitro CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2cccc(C)c2)s1 8687559 AKSNEDYXORLNFK-UHFFFAOYSA-N 455.609 4.342 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)Nc3ccc(N(C)C)cc3)cc12 8747258 BYQTZMAKGQTJPI-UHFFFAOYSA-N 452.511 4.396 0 40 JIAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8771423 JFVYABSSGLYXHS-UHFFFAOYSA-N 470.978 4.242 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 8869235 KGYZUECISLHTKO-MRXNPFEDSA-N 460.354 4.361 0 40 JIAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3cccs3)C(=O)N1CCc1c2[nH]c2ccccc12 8918373 BIYHONNQKYNJSA-SANMLTNESA-N 470.554 4.400 0 40 JIAB biogenic CCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2ccccn2)cc1 8994989 OYBBZLIJBRJYRB-UHFFFAOYSA-N 468.598 4.317 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C 9232120 NWFUYBXARTYTFL-UHFFFAOYSA-N 453.276 4.055 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1Cl 9390883 IMGKDUIKOWISFJ-UHFFFAOYSA-N 489.041 4.409 0 40 JIAB COc1ccc(CNC(=O)Cn2c([C@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)cc1 9444010 ZDOALUNGAZCABR-IBGZPJMESA-N 456.546 4.161 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)ccc2C)c1 9547976 LJPPKUXQPSQUSZ-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccccc1OC 9691842 GDFCLGOWQNTOJW-UHFFFAOYSA-N 479.606 4.377 0 40 JIAB COc1ccccc1CNc1nc(NCc2ccccc2OC)n(S(=O)(=O)c2ccc(C)cc2)n1 9847072 TWUGUZYVFXCQPV-UHFFFAOYSA-N 493.589 4.065 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)c1C 9915515 JXZLJDKTDGMAOK-UHFFFAOYSA-N 485.562 4.178 0 40 JIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)cc1OC 9935312 SYZULJXUEHYFGW-LJQANCHMSA-N 476.552 4.181 0 40 JIAB O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 10276039 IMVNUGUQGCKUGA-UHFFFAOYSA-N 483.977 4.077 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326979 YMAHUARVZZDATI-QGZVFWFLSA-N 464.543 4.174 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)N(C)[C@H](C)c4ccc(F)cc4)c(=O)c3s2)cc1 11294936 NRZOYYHTBPIZTA-OAHLLOKOSA-N 451.523 4.492 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2SCC(=O)NCc2ccco2)cc1 12638407 FMPLPBOWWDYZEZ-UHFFFAOYSA-N 483.615 4.307 0 40 JIAB Cc1occc1-c1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)n1Cc1ccccc1 12733352 YSEPQCXZODMSFQ-UHFFFAOYSA-N 468.604 4.437 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)N[C@@H](C)c3ccccc3Br)CC2)c1C 12745866 PMBXFDWLCGRTQT-SFHVURJKSA-N 473.415 4.093 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)/C=C/c2c(C)nn3c(C(F)(F)F)ccnc23)c1 12754132 LPLVZONGEVSOCT-PDFOZTTASA-N 460.456 4.451 0 40 JIAB Cc1sc(NC(=O)Cn2cnc3sccc3c2=O)nc1-c1ccc(Br)cc1 12797305 AVAHTKJQNJATKG-UHFFFAOYSA-N 461.366 4.291 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 12805847 NBBKRUFFCPURMO-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12921725 IHDYXIXCUKXXJR-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2ccc(-n3nc(C)cc3C)nn2)cc1 13010156 HJHDTRXAWATSIC-UHFFFAOYSA-N 464.551 4.141 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1 13063087 FTDIXWIXOONOFV-UHFFFAOYSA-N 499.677 4.439 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)cc2)C[C@@H](C)O1 13109828 IVMUJWDYQLQXJZ-QWFCFKBJSA-N 499.658 4.114 0 40 JIAB Cc1nc(SCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2c(C)c(C)sc2n1 13126523 UBNVMIDSVYGREJ-UHFFFAOYSA-N 461.634 4.376 0 40 JIAB CCc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2)cc1 13128679 YXTRVKIWWPIQRR-LJQANCHMSA-N 450.564 4.261 0 40 JIAB CCCCCCn1nc(C(=O)OCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)c2ccccc2c1=O 13129539 MLRJFCQIPQCKQB-UHFFFAOYSA-N 481.549 4.138 0 40 JIAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 13501356 LNGVVKRBMLGQQY-SANMLTNESA-N 476.552 4.234 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506072 CUAAAKJHYWQLPO-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 13506273 PGRGLZMKWBTWDQ-RUZDIDTESA-N 493.629 4.462 0 40 JIAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506779 RIOWKPPNBMVXOL-XMMPIXPASA-N 493.585 4.107 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683413 MCDLZGIAJVLEBF-MHECFPHRSA-N 485.005 4.434 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 13814021 ULEDRDXPEYODTR-IMKCGBLWSA-N 488.540 4.373 0 40 JIAB CCCCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 14412239 YLIDBRZMPWXARQ-UHFFFAOYSA-N 483.428 4.268 0 40 JIAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2sc(-c3ccc(F)cc3)nc2C)CC1 15566007 PLCNANJUYDONHM-HXUWFJFHSA-N 471.529 4.069 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)c1 15582668 IYHXLTYFIFOXLP-UHFFFAOYSA-N 477.630 4.499 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(Cl)c3)ncc2S1(=O)=O 15731757 UWDGANYEUCCKIZ-UHFFFAOYSA-N 460.968 4.056 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2s1 15771900 DPCWGUFNBXFQEO-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1ccccc1C(F)(F)F 16775499 DYKUILGVZHHVPC-FQEVSTJZSA-N 478.423 4.169 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3Cl)c(=O)c1n2CC(=O)NCc1ccco1 16841534 XNYWPLPSQLGBRE-UHFFFAOYSA-N 460.921 4.271 0 40 JIAB O=c1c2cc(-c3cccs3)nn2ccn1Cc1nc(-c2cccc(Br)c2)no1 16842818 UFEVKHCKCPFXMD-UHFFFAOYSA-N 454.309 4.085 0 40 JIAB O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccccc1C(F)(F)F 16843122 GJFSJGKYFCPRFZ-UHFFFAOYSA-N 493.898 4.494 0 40 JIAB COc1cccc([C@H](CNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)N2CCCC2)c1 17909230 BBAHTEQCMGEPKW-SANMLTNESA-N 473.573 4.171 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 19856419 DYLMFLFVKFMSHO-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1C 19856613 CCVXFDGFRGBWEI-UHFFFAOYSA-N 496.585 4.241 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1 20083501 WEQDGPYLHAIGFI-SANMLTNESA-N 499.663 4.415 0 40 JIAB COc1ccc(NC(=O)CSc2nc(SC)nc3sc4c(c23)CCN(C)C4)c(OC)c1 20437169 ZNIGFBHFXLBCNU-UHFFFAOYSA-N 476.649 4.149 0 40 JIAB COc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 20491785 KCWMYNLKFOQJRL-VWLOTQADSA-N 464.587 4.393 0 40 JIAB COc1ccc(OCC(=O)OCC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)cc1 21376452 GCOLBEDQOFIVMI-UHFFFAOYSA-N 453.535 4.208 0 40 JIAB CCOCCCn1c(SCC(=O)N2CCC[C@@H]2c2cccs2)nc2ccccc2c1=O 21846036 XASNBYKFZDNADT-LJQANCHMSA-N 457.621 4.340 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22428414 ZZVFLUNLNAULBZ-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 22928826 KTIQVXHOTXDVNX-SQFLJQEISA-N 452.668 4.448 0 40 JIAB O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24527937 WOBYWRPGYZTQQZ-RUZDIDTESA-N 470.598 4.101 0 40 JIAB COc1ccc(CN2C(=O)/C(=C\NC3CCN(Cc4ccccc4)CC3)c3ccccc3C2=O)cc1 25784624 BQKPXCZXRWKGCO-USHMODERSA-N 481.596 4.473 0 40 JIAB Cc1nn(Cc2ccc(Br)cc2)c(C)c1NC(=O)Cn1nc(C(F)(F)F)cc1C 28229224 CHLJZQSTZCAYSJ-UHFFFAOYSA-N 470.293 4.473 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(Cn4nc(-c5cccs5)[nH]c4=S)CC3)n2)cc1 31784208 RRJSMQFUCZRPOR-INIZCTEOSA-N 467.624 4.364 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N=C2O)cc(Cl)c1OCC(=O)O 34859341 IDLJLNWCFBDYLJ-CXUHLZMHSA-N 488.949 4.436 0 40 JIAB COc1cc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc(OC)c1 35372959 VAXYRWSRIIVNIK-UHFFFAOYSA-N 487.025 4.352 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)s1 37162999 WQJKNIDNUGIAAI-FQEVSTJZSA-N 473.645 4.231 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3C)c1 40039384 HSQNHPIHHCMSMJ-UHFFFAOYSA-N 483.619 4.336 0 40 JIAB COc1ccc(C(=O)Nc2nc(C)cs2)cc1NS(=O)(=O)c1ccc2c(c1)CCCC2 40150870 VXFBOXHBARWLSO-UHFFFAOYSA-N 457.577 4.392 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)c(C)c3)nnc2c1-c1ccc(OC)cc1 40372600 MWBPECHMVJGCQL-UHFFFAOYSA-N 451.914 4.469 0 40 JIAB Cc1nc2nc3ccn(-c4nc(C5CCCCC5)n[nH]4)c(=O)c3c(-c3cccc(Cl)c3)n2n1 40398378 ATYHFMIPUFIATA-UHFFFAOYSA-N 460.929 4.223 0 40 JIAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccccn3)nc12)Nc1ccc(Br)cc1 40484864 NBIYCYOZYMPIOL-UHFFFAOYSA-N 474.318 4.112 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)c(F)c1 57270789 IZJVRCWYSBCPJG-VWLOTQADSA-N 469.557 4.257 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(OC)c1 57316022 BIPKEWMUVPNEQE-UHFFFAOYSA-N 467.938 4.218 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1 57425524 NLNWBLXKXGYOMB-UHFFFAOYSA-N 464.572 4.196 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)c(OC)c1OC 58305116 VZJSTEIZUCSZPZ-OAHLLOKOSA-N 457.914 4.436 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 61999447 XBCMMKRMULIZBL-LBYMPWFASA-N 483.593 4.380 0 40 JIAB biogenic CN(C(=O)CCn1cnc2ccc(Br)cc2c1=O)[C@@H](c1cccc(F)c1)c1ccccn1 62621150 IARSXPOKCLFZBX-QHCPKHFHSA-N 495.352 4.331 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(C)cc3)n(Cc3ccccc3Cl)c(=O)c21 64817306 KGMDDCBASBQFKE-UHFFFAOYSA-N 496.036 4.340 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1F 67292587 BPYUBQGEVIDQKQ-ZLXSMEDCSA-N 475.314 4.484 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2ccsc2c1=O 67689824 JRGCIWDTSAAXKF-UHFFFAOYSA-N 493.610 4.341 0 40 JIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 72240518 GYOQCZYYFLALMJ-IBGZPJMESA-N 466.563 4.141 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)c(Cl)c2)C1=O)c1cc2ccccc2o1 89904645 SRJPZEJWUYDTTG-IPQOISQHSA-N 460.317 4.384 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O 96220850 XHJQUBAYFUHNFJ-LJQANCHMSA-N 464.518 4.199 0 40 JIAB biogenic CCc1ccc(-n2nc3c4cc(C(=O)NCc5ccc6c(c5)OCO6)ccc4[nH]cc-3c2=O)cc1 101282339 FTNXENCHLRMROR-UHFFFAOYSA-N 466.497 4.040 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc1OCC 106695770 HRAJROMJOLJQJQ-NDENLUEZSA-N 459.495 4.403 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 223219934 QMQQHJBMGPNLCX-JOCHJYFZSA-N 452.595 4.421 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)Cc1ccc(Cl)cc1 223645286 XPXQDXVGXPLLPX-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 223774134 OBCBMHBFYIVQQQ-HNNXBMFYSA-N 467.404 4.375 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 224018901 GCNJUMUGQFQHNC-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)cc1 225066396 PGZFKHIFRFQLFB-UHFFFAOYSA-N 478.614 4.298 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)s2)cc1 225684237 GGBKWZXLFATBSI-OAQYLSRUSA-N 484.647 4.127 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225717347 UJYBVWIPDZOAGW-QGZVFWFLSA-N 462.593 4.233 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3Cc4ccccc4C3)n2)cc1 225930419 SAFBBXWHHPZCRE-UHFFFAOYSA-N 460.607 4.092 0 40 JIAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)Cc2c(C)n[nH]c2C)nc(C(C)(C)C)n1 257306610 SVALKKPOPHKGQH-NRFANRHFSA-N 459.598 4.280 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 260761983 FSLNDJKNCOCYSL-GCJKJVERSA-N 474.623 4.439 0 40 JIAB COc1ccc2c(c1)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 260801639 JMZQAHWRLFVQNG-HRAATJIYSA-N 493.025 4.168 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(C)cc1 260840587 WMIIKLCAFICPBZ-HXUWFJFHSA-N 494.613 4.401 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cc(Br)ccc1O 408544891 VWCFLGZGZZJXOP-UHFFFAOYSA-N 471.739 4.474 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC)cc3)CC2)cc1Cl 408584168 MOTOVVMUYDIARQ-UHFFFAOYSA-N 450.988 4.341 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)CC2)c1C 408630071 NBNZBIZHSRGPIR-UHFFFAOYSA-N 463.603 4.091 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(C)ccc2C)C1 408657247 OOCTZGXDBOEEAH-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408664197 OAEQRDSDUWBTHX-NKKJXINNSA-N 488.584 4.450 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)cc2F)C1 408701175 SVOSBQVSBDWMDY-INIZCTEOSA-N 452.523 4.136 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 409111012 BEOGIQNYENBQCT-UHFFFAOYSA-N 460.577 4.304 0 40 JIAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 409355161 BUHXFVUBNACHAP-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409356422 GNPDPKUKIMMSPQ-SNVBAGLBSA-N 485.422 4.283 0 40 JIAB Cc1ccc(NC(SCc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409377995 MIKLJSYOTQWSPB-UHFFFAOYSA-N 474.380 4.365 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409390045 UERCMFPQQHSHQQ-UHFFFAOYSA-N 496.585 4.241 0 40 JIAB CCCc1nc(NC2CCN(Cc3ccc(OCC(N)=O)c(OC)c3)CC2)c2c(C)c(C)sc2n1 585294453 FWAQFRBQWCHFNQ-UHFFFAOYSA-N 497.665 4.210 0 40 JIAB Cc1cnn(CC(=O)N2CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccc(F)cc3C2)c1 643573296 XWJSBCFAGKKSNU-UHFFFAOYSA-N 499.675 4.490 0 40 JIAB C[C@@H](NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2)[C@@H](O)c1c(Cl)cccc1Cl 1545599254 NBOXZXMFIQOLFC-MCMMXHMISA-N 452.334 4.356 0 40 JIAB Cc1c(Cl)cccc1C(=O)N1CCO[C@@]2(C1)C(=O)N(Cc1cccnc1)C[C@H]2c1ccccc1 1565556134 NYHKNJXANQJHQM-WNCULLNHSA-N 475.976 4.081 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2)n1C 669161 UHGZAYNRRYLJAT-AWEZNQCLSA-N 488.411 4.108 0 40 JIAB Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(Br)c3)CC2)cc1Br 955311 DEXPHVOUQRQKAJ-UHFFFAOYSA-N 480.200 4.427 0 40 JIAB COc1ccccc1CNC(=O)c1c(N)n(Cc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 2449972 UOSXPYAJIKMENH-UHFFFAOYSA-N 497.555 4.171 0 40 JIAB Cc1sc2nc(SCC(=O)Nc3ccc(C(N)=O)cc3)n(C3CCCC3)c(=O)c2c1C 2651252 RYSQHUVQCUSYOD-UHFFFAOYSA-N 456.593 4.020 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cc(Cl)c(Cl)cc1Cl 2656724 HDJAYMRMQQWZKF-AWEZNQCLSA-N 461.754 4.495 0 40 JIAB CCc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1F 3024455 FZOKXQYMKQWFMZ-UHFFFAOYSA-N 467.566 4.151 0 40 JIAB COCCNC(=O)c1c(NCc2ccccc2)sc(C(=O)c2cccc(Br)c2)c1N 3318153 MEJNLRWDIBHOLS-UHFFFAOYSA-N 488.407 4.312 0 40 JIAB CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 3352843 DLVHBMTZPWVICW-UHFFFAOYSA-N 462.575 4.170 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@@H]3C2=O)sc(C)c1C 4163380 JUJAPQYUNVFBIH-HBMCJLEFSA-N 462.527 4.203 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1 6183599 OIHCMKVUAXPGFZ-UHFFFAOYSA-N 471.529 4.036 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 6444045 DDQQCGKJGXBSRX-RPLLCQBOSA-N 498.631 4.046 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc(Br)c1 8832737 FPLMPSMKIBTYPE-UHFFFAOYSA-N 476.425 4.154 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OC 9063890 CDGRPBNDAVDHAT-UHFFFAOYSA-N 454.548 4.215 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2ccco2)nc2ccccc12 9126255 OIFXVEDKECMZGE-UHFFFAOYSA-N 457.486 4.367 0 40 JIAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 9327961 CVMKWRWIHLSURO-RDTXWAMCSA-N 498.480 4.364 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)ccc1Cl 9367316 PDCYAEDQUWPKNC-FQEVSTJZSA-N 463.003 4.374 0 40 JIAB COc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 9512211 CQHJDDNSILXCAV-UHFFFAOYSA-N 478.570 4.073 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)ccc1F 9581095 ORQJEFGRUAMWMI-UHFFFAOYSA-N 497.592 4.214 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)o1 9608658 ZUECWJQYMCSPMH-UHFFFAOYSA-N 462.531 4.315 0 40 JIAB COc1ccc(NC(=O)[C@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c2ccccc2)cc1 9720368 PIBVZUIIJJCCHE-LOSJGSFVSA-N 487.556 4.292 0 40 JIAB Cc1noc(C)c1CC(=O)Nc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 9782244 OAPICDGCZFIEDU-UHFFFAOYSA-N 467.591 4.116 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccc(F)cc4)c3C)C2=O)cc1 9874817 AKXITTKVIALNBR-NDEPHWFRSA-N 491.563 4.427 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCCC2)cc1 9892377 OCMKXGUHAHACGZ-QFIPXVFZSA-N 463.534 4.280 0 40 JIAB O=C(N[C@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9955448 GAWHWBPBBGVLHW-IBGZPJMESA-N 451.013 4.094 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)cc1S(=O)(=O)N(C)C 10515229 WKRYZJBBGBOBIF-UHFFFAOYSA-N 467.551 4.083 0 40 JIAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1S(=O)(=O)N1CCCCCC1 11004055 NGBAYNYWKYMZGY-UHFFFAOYSA-N 494.997 4.327 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)N1CCOC1=O 12516436 RTBHEMJGLFVWNT-UHFFFAOYSA-N 453.911 4.140 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1csc2c1CCCC2 12634680 RDHYNRFHVHOPKY-UHFFFAOYSA-N 457.470 4.466 0 40 JIAB COc1cc(C)c(CN2CCN(C(=O)CSc3nc4ccccc4s3)CC2)cc1OC 12732195 QOHAVKNNCNPNTM-UHFFFAOYSA-N 457.621 4.058 0 40 JIAB CC(C)(C)n1nnnc1SCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 12748655 JZANZEALRIFXDY-MRXNPFEDSA-N 450.524 4.237 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)CC1 12820150 DLUZQUSHPMVDIQ-FGZHOGPDSA-N 486.609 4.467 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccccn3)cs2)c1 13059550 HEEIIIWUFHYBIF-UHFFFAOYSA-N 450.973 4.141 0 40 JIAB CC/C(=C\c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)SCC(=O)O 13574288 WKAJEMPMELIQSU-NTCAYCPXSA-O 452.599 4.189 0 40 JIAB CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)NC(C)C)(c4ccccc4)CC3)c12 13607487 JVYSCVVOOZTKHB-UHFFFAOYSA-N 490.600 4.128 0 40 JIAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)COc3ccc(Cl)cc3)s2)CC1=O 13944432 PZDRMTXAOWUZKJ-HNNXBMFYSA-N 456.955 4.292 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1SCC(=O)N1CCCC1 14168290 OOMXHAAIBKBUJJ-UHFFFAOYSA-N 462.619 4.193 0 40 JIAB O=C(Nc1nnc(C2CCCCC2)s1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14184541 KFJPSWNKMFCAAB-HXUWFJFHSA-N 460.559 4.432 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1ccc2c(c1)OCO2 14702057 RJTRUEOXJJNRTR-UHFFFAOYSA-N 487.622 4.007 0 40 JIAB O=c1[nH]c(=O)n(Cc2ccc(OCCOc3ccc(Cl)cc3)cc2)cc1Nc1ccccc1 15321299 XANGPJLIQQJZJU-UHFFFAOYSA-N 463.921 4.440 0 40 JIAB CCOc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 16844744 GFJFRAPYRFJASL-UHFFFAOYSA-N 489.594 4.049 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903190 DFUYMMRINFXVJU-UGKGYDQZSA-N 459.521 4.444 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc12 17822351 YXTAGXDWDKOXEE-CALCHBBNSA-N 475.618 4.247 0 40 JIAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2ccc(-c3ccc(Cl)cc3)o2)c(=O)[nH]c1=O 19625260 OVDVBMKOZJJSIM-UHFFFAOYSA-N 458.946 4.135 0 40 JIAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccc1Br 19862753 RHRRNJFWYYISHM-INIZCTEOSA-N 469.376 4.077 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1C 20008862 IHUXORYEPBFXFL-OAQYLSRUSA-N 476.957 4.324 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccncc2)CC1 20716101 ZAVIGKVIKJNSIE-SANMLTNESA-N 456.546 4.085 0 40 JIAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1cccc(I)c1 20763663 NPJCQFBEDGRMSL-UHFFFAOYSA-N 470.723 4.461 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cccc(F)c4[nH]3)s2)cc1 21099335 ICZHBLXSDMOZQU-UHFFFAOYSA-N 456.524 4.462 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C)nc1O 21882717 HZYKWMKOMBGBLB-OAHLLOKOSA-N 451.552 4.329 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(F)cc1 22107827 JAHVIYMNPDIWMJ-UHFFFAOYSA-N 465.554 4.271 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c(C)c1 22246454 CKUALTGLOHELPN-DEOSSOPVSA-N 450.604 4.160 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1 22744608 FOAPSYOTLBOPFJ-MWKGPOOMSA-N 486.618 4.306 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](C)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22931372 OCUWPUSBQQSEOT-LJQANCHMSA-N 450.608 4.272 0 40 JIAB CC(C)n1c(S[C@H](C)C(=O)c2ccc(NS(C)(=O)=O)cc2)nc2cc(Cl)ccc2c1=O 24047831 PJOQRTLQMLSGDF-CYBMUJFWSA-N 480.011 4.366 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)cc1 25157674 BYXADABHVPAQFN-UWJYYQICSA-N 450.988 4.017 0 40 JIAB CCc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)[nH]n2)c1 27663703 LWWXAFYCZCFLLF-HNNXBMFYSA-N 480.590 4.056 0 40 JIAB CC(C)N1C(=O)S/C(=C/c2cc(Br)cc(I)c2O)C1=O 32126275 DPLZRFMYPWHWCM-ONNFQVAWSA-N 468.110 4.204 0 40 JIAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 32983197 NIYOUXDDHBWAJD-HXUWFJFHSA-N 491.551 4.355 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C 33382661 GWRUFHYJJYKULM-NRFANRHFSA-N 486.041 4.047 0 40 JIAB COc1cccc([C@H](NC(=O)CSc2nccn2-c2ccc(C)c(C)c2)c2nccn2C)c1 36394362 PUPMTCUTKNATQN-QHCPKHFHSA-N 461.591 4.229 0 40 JIAB COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1NC(=O)c1ccc(F)c(Cl)c1 41089539 VJCFSDDWHMENDJ-UHFFFAOYSA-N 485.855 4.006 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1 44874442 KVLLXTWFPLVPNA-UHFFFAOYSA-N 483.678 4.476 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(F)cc2F)c(N)c1-c1nc(-c2ccc(C)cc2)no1 46914339 PMMGCYZIESHXOA-UHFFFAOYSA-N 456.478 4.130 0 40 JIAB COc1cccc(Cn2c3cc(C)sc3c3cnn(CC(=O)N(C(C)C)C(C)C)c(=O)c32)c1 57720417 ZQCLDAJTFJMMAY-UHFFFAOYSA-N 466.607 4.423 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 59475203 GUQAZNVASAHHIG-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)c(F)c1 62734782 TZPXHHPTEKUSJO-UHFFFAOYSA-N 480.609 4.166 0 40 JIAB O=C(CN1CCC2(CC1)NC(c1ccc(OC(F)(F)F)cc1)=NO2)Nc1ccc(Cl)cc1F 67317600 FQXIYGTWPYSHJD-UHFFFAOYSA-N 486.853 4.090 0 40 JIAB Cc1cc(-c2csc(NC(=O)CN3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)n2)c(C)n1Cc1ccccc1 102372596 IYUFWNVFKGFVGD-IZORYLLQSA-N 486.597 4.022 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)c1 223160602 VBFIEWFVCGJQNO-IBGZPJMESA-N 494.613 4.265 0 40 JIAB C[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223630820 ADSWILMMFZSLGP-INIZCTEOSA-N 480.508 4.208 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 223642739 QQLPVHDTZMUYCF-DEOSSOPVSA-N 456.583 4.115 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223983308 YYMBSDGKMLWGOS-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224083905 ZZMHXYJNHFZDAY-JKSUJKDBSA-N 485.433 4.421 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 224441584 ITDBMPKXZHDNBM-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB CC(C)c1ccc(OCC(=O)NCc2ccc(CN3CCOCC3)cc2)c(Br)c1 224566713 WBZLKDXDXBUIIZ-UHFFFAOYSA-N 461.400 4.100 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1OC 224732525 MRQCWGMCTHRQQL-UHFFFAOYSA-N 468.575 4.141 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224843271 TWPOPXSQXUHRLU-SFHVURJKSA-N 497.583 4.162 0 40 JIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 225062381 FQIFCYUZKJDYKX-IBGZPJMESA-N 475.427 4.431 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555121 ORRKMKXRNLAJHX-IBGZPJMESA-N 490.025 4.006 0 40 JIAB Cc1n[nH]c(C)c1NC(=O)CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257295170 QXGGEJFVKVMNLZ-HXUWFJFHSA-N 468.005 4.369 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3ccccc3CN3CCCCC3)CC2)C[C@@H]1Cc1ccccc1 257327557 XBUWTOYFNBWXEU-VWLOTQADSA-N 459.634 4.368 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc(OC)c(C)c1 260764014 JHPQSGOTKJBZCU-ZEQRLZLVSA-N 472.651 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)c(C)c2)cc1C 408528604 GRAKAVIYCQEJQY-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 408603818 GDDFFNWLUOKWOZ-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1 408713823 ZXPDNZNRWIMPMX-HXUWFJFHSA-N 498.576 4.453 0 40 JIAB CCOc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1I 409103845 ZGTKKVPHCANZPH-OQLLNIDSSA-N 468.678 4.441 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1 409365797 OTKHQBYOGAQBOX-UHFFFAOYSA-N 485.422 4.031 0 40 JIAB CC(C)[C@@H](N)C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643560917 MORYGZUGIJJSFY-HHHXNRCGSA-N 459.590 4.060 0 40 JIAB O=C(O)CCc1ccc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)CC(=O)NCCCCCO2 643572028 UQWMNGHQMIIAHV-UHFFFAOYSA-N 478.511 4.404 0 40 JIAB CC(C)N1CCN(C(=O)CN2CCCC(C)(C)COc3ccccc3Oc3ncccc3C2)CC1 643575201 HFFPCXRSTQDOMH-UHFFFAOYSA-N 480.653 4.427 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CC2CCCC2)Cc2ccccc21 643581576 VWTGPLWZVWUWBT-UHFFFAOYSA-N 455.643 4.223 0 40 JIAB COc1ccc(C(=O)Nc2nnc(COc3ccc(Br)cc3)s2)cc1OC 709597 JNYGMNAPNZSGHK-UHFFFAOYSA-N 450.314 4.149 0 40 JIAB CCOC(=O)[C@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(=O)cc(-c3ccccc3)oc2c1 829485 CSPOYJOHOGVMGD-JKSUJKDBSA-N 454.475 4.121 0 40 JIAB biogenic COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2ccccc2)c1C 870723 ZRAOLZHOWUSXKB-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 901151 DCDZIDQKNZCRAT-SANMLTNESA-N 487.560 4.256 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 931978 LMVYKDCQYGUNCM-NDEPHWFRSA-N 493.567 4.419 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccccc5OC)CC4)ncnc23)cc1 1370778 CLEGAMAYSNGOLM-UHFFFAOYSA-N 476.562 4.125 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1376351 MVLDRPCVYGOHNF-NDEPHWFRSA-N 493.567 4.153 0 40 JIAB C[C@](O)(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391979 VUWJNJPFIRDGSD-KRWDZBQOSA-N 469.403 4.029 0 40 JIAB O=C(O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21 2060710 NSVDRYODDBNTFR-CCQQUTMYSA-N 474.310 4.288 0 40 JIAB COc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1OC 2265316 YUNZJMIUCDDQBQ-KRZKXXONSA-N 484.401 4.240 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)cc1OC 2282637 QGAAYGUMKZCDBW-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)n2N)c1 2335552 CALQHGNXJOLIDE-UHFFFAOYSA-N 475.530 4.306 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(Cl)cc3c2=O)cc1 2693250 LFGDQIUZPHPHDV-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)N2CCCc3ccccc32)cc1 3230420 HLOHZAJGNFDMRB-AREMUKBSSA-N 476.598 4.180 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)NCc1ccccc1Cl 3321874 YODYVVHONSYUOL-UHFFFAOYSA-N 483.307 4.267 0 40 JIAB COc1cc([C@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@H]2C)OCO4)cc(OC)c1O 6004093 FUNPVMFAHUSZAK-RJZKYMFLSA-N 450.491 4.241 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCCc1ccccc1 6193339 DYCOGMBPTFQMBA-UHFFFAOYSA-N 450.652 4.098 0 40 JIAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCC[C@H]2C)cc1 6194590 XIMQUPGFQKRRNS-GOSISDBHSA-N 498.678 4.468 0 40 JIAB COc1cc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)cc(OC)c1OC 8594809 GKYFLGDUWRHBBS-SANMLTNESA-N 494.544 4.331 0 40 JIAB O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl 8684707 VYLUUJKMJVLNEV-BKUYFWCQSA-N 488.931 4.075 0 40 JIAB C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)[C@@H]1C 8685485 AXMSAWKRPLZNDI-XUNBLAGPSA-N 470.591 4.197 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2C)cc1 9064529 JMCFVUCHHCCUFY-UHFFFAOYSA-N 466.592 4.249 0 40 JIAB Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 9209252 JTEBVTOZJWHXTK-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB C[C@@H](NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccc(-c2ccccc2)cc1 9223947 MDLNPSBCRUBLKV-CQSZACIVSA-N 459.365 4.255 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)COc3cc(C)ccc3C)c2)cc1 9444277 JONHMYDDAFPLCQ-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB O=C(CSc1ccc2ccccc2c1)OCc1cc(=O)n2cc(Br)ccc2n1 9540363 PROBQBJCLXAXAV-UHFFFAOYSA-N 455.333 4.446 0 40 JIAB CCOc1ccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccccc2F)cc1 9585487 CWYOYFCBERABGG-UHFFFAOYSA-N 474.521 4.327 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12 9588822 PINKPXXRNFOPQV-UHFFFAOYSA-N 461.874 4.223 0 40 JIAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Br)cc4)n3)c2C)cc1 9638384 DNKVEJNPEXLPBO-UHFFFAOYSA-N 471.340 4.118 0 40 JIAB COc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccccc1)c1nc2c(s1)CCCC2 9796866 CVFCCSBBIVMORU-UHFFFAOYSA-N 492.630 4.332 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9892431 XEBHPHCFOCVOKZ-RUZDIDTESA-N 451.530 4.462 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 9952775 KEALQJIRBFFRHT-VXGBXAGGSA-N 466.394 4.332 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)o2)cc1 10323281 XYZPKFJGAPBBOY-UHFFFAOYSA-N 453.568 4.091 0 40 JIAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326149 CYEZRWJDGLHZQP-LJQANCHMSA-N 496.032 4.442 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1Cl 10379157 WPCIGFYNOJKNNE-NSHDSACASA-N 486.149 4.291 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccnc2Cl)sc2c1CC[C@@H](C)C2 10801677 MMPFVEXRVIFQKR-VXGBXAGGSA-N 450.944 4.282 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1 12003704 KUCMHMQQOLKRGN-UHFFFAOYSA-N 456.907 4.451 0 40 JIAB COc1cc(NC(=O)c2ccccc2Cl)c(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC 12174926 IMYQDLGTTJELAF-UHFFFAOYSA-N 499.932 4.036 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)O[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)c(C)c1 12569240 OFGBQDYTJNLWCX-PGRDOPGGSA-N 454.592 4.101 0 40 JIAB CCN(CCNC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccc(C)c1 12585638 JYJKISBNPPKLGD-UHFFFAOYSA-N 470.664 4.048 0 40 JIAB COc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc(OC)c1OC 12660530 VRKRWENUJHICRF-DHLKQENFSA-N 488.540 4.461 0 40 JIAB biogenic CC(C)(CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)N1CCCCC1 12817407 XAZZEOXMKLMMGZ-UHFFFAOYSA-N 450.004 4.135 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C)n1Cc1ccco1 12893843 IBGRNWFRFATBJY-UHFFFAOYSA-N 477.586 4.046 0 40 JIAB Cc1sc2ncn(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)c(=O)c2c1-c1ccccc1 12905508 CRACZIAAUYMQPA-UHFFFAOYSA-N 475.505 4.325 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)ccc1C 12907557 UPZJQHJCIVSRKH-UHFFFAOYSA-N 463.987 4.058 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3OC)n2C2CCCCC2)NC(=O)N[C@H]1C 13057863 BFIRFFPZDTUXEW-HNNXBMFYSA-N 485.610 4.070 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505701 JOWVNRLHVBPLJM-RUZDIDTESA-N 468.598 4.377 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13505726 MCGKFHCQCHEXQE-VWLOTQADSA-N 468.598 4.439 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585261 HNNHNKKULORBIH-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c(C)c1 13670714 CKWWDIYOBUHZBM-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1NS(=O)(=O)c1ccccc1 13677373 SIAQWLAMDBRPTK-UHFFFAOYSA-N 463.559 4.284 0 40 JIAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13683322 ZZONLIKXOLLJIX-UHFFFAOYSA-N 495.110 4.364 0 40 JIAB COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1OC 13778248 UUFKTSTWJCGRDH-LJQANCHMSA-N 472.383 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1OC 13942852 OHMSAGGIBQRKKD-IBGZPJMESA-N 482.602 4.280 0 40 JIAB COc1ccc(C[C@@H](NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)c2ccc(OC)cc2)cc1 14230846 JNNDITPVKZODCW-RUZDIDTESA-N 482.602 4.104 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2Cl)CC1 14271753 WCGBEFPYNPFWPH-UHFFFAOYSA-N 466.994 4.289 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 14596268 ADDAKFIFHYMFQQ-UHFFFAOYSA-N 468.447 4.361 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@@H](C)O1 14601658 DIDMXCMLPDIICZ-BETUJISGSA-N 476.904 4.409 0 40 JIAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 14910398 QVVNRSMVGZLWDO-UHFFFAOYSA-N 471.538 4.392 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)c1C 15814625 UWAZVHFBZYIYLR-MHZLTWQESA-N 497.595 4.154 0 40 JIAB COc1ccc(-c2ccc(OCCNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)nn2)cc1 15884255 XPMDCSCYPWUHQH-UHFFFAOYSA-N 487.887 4.182 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)S2)cc1 16161863 ZDUHIXCMZQIDLW-PSXSOWLISA-N 463.353 4.075 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](Cc3ccccc3)N(C)C)cc2)c1C 16259032 IOYDGVLEFXQLQF-HSZRJFAPSA-N 465.619 4.007 0 40 JIAB Cc1ccc(-c2csc3nc(CSc4nnnn4Cc4ccccc4)[nH]c(=O)c23)s1 16448369 WGNJWHYCCGNKEO-UHFFFAOYSA-N 452.590 4.349 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4cccc(OC)c4)c3c2=O)cc1 16845258 VAMAGLOKIPNLKW-UHFFFAOYSA-N 486.503 4.195 0 40 JIAB Cc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903305 FZTTVTXIZBDWFQ-SIKLNZKXSA-N 459.521 4.444 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4OC)ccc32)cc1 16954469 JRGSZIMNGWGJJC-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Cc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)n2)cc1 17042723 LPHRTSQHDWMCSZ-UHFFFAOYSA-N 457.987 4.001 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3F)nc2O)cc1 17271414 IEWPRDGASDVAIV-UHFFFAOYSA-N 493.557 4.367 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1Cl 20006162 GAHFZJWKMJCWNA-HXUWFJFHSA-N 462.930 4.016 0 40 JIAB COc1cc(CNCCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl 22109148 ZTHCPCQSRPWXKE-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2ccc3c(c2)OCO3)cc1 22232215 XQGLNIIQCWBOFG-UHFFFAOYSA-N 488.949 4.052 0 40 JIAB COc1cc(CN(C(=O)c2ccccc2Br)C2CCCCC2)ccc1OCC(N)=O 22711304 YCHLMSNCAZIUQV-UHFFFAOYSA-N 475.383 4.297 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1 22851463 NCKRCMMURUORBV-XMMPIXPASA-N 477.536 4.344 0 40 JIAB COC(=O)C1CCN([C@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851948 ROQNOMBAPLNLTQ-QGZVFWFLSA-N 472.954 4.384 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2)CC1 23181938 ROZSWNCULBCUND-WZONZLPQSA-N 459.612 4.118 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCc4sccc4[C@H]3c3ccccc3)ccc21 25899329 QETREUAICWYMAH-HSZRJFAPSA-N 452.601 4.248 0 40 JIAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2OC)CC1 26533429 PPTVGGKLSNPXOD-UHFFFAOYSA-N 457.534 4.375 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1 29322207 RIUGGPVPAGKXJH-UHFFFAOYSA-N 453.539 4.321 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Sc1nnc(Cc2cccs2)n1C1CC1 29797975 FNYMYFJLVGYBCT-MRXNPFEDSA-N 469.636 4.118 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@](O)(C(F)(F)F)C2)cc1 32101028 STHSQEWYFJTNNM-GOSISDBHSA-N 463.239 4.268 0 40 JIAB O=C(Cn1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3)Nc1ccc(Cl)cc1F 32747332 JDBHFBNRUQHELC-UHFFFAOYSA-N 474.989 4.364 0 40 JIAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N(C)CCOc1ccccc1F 32797426 FZRZQQZZRFCWAP-INIZCTEOSA-N 469.479 4.019 0 40 JIAB CC(C)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2O)c2cnn(C(C)C)c2n1 32855819 WVNZIMWIFZUNJN-UHFFFAOYSA-N 485.610 4.268 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 33467441 DDGWCFPBMFNVJK-MRXNPFEDSA-N 489.391 4.334 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1Cl 35177909 RPYFEYCDSIULCO-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 35898163 AQSXQAZMIKJRGL-CUWOSUSNSA-N 483.373 4.480 0 40 JIAB Cn1nc(C(=O)NCc2cc3c(s2)CCCC3)cc1C(=O)NCc1cc2c(s1)CCCC2 36617896 VJRFXLLMFYVBDM-UHFFFAOYSA-N 468.648 4.161 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)C1 40012690 XKQWVANXGFHRTR-KRWDZBQOSA-N 481.524 4.215 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nn(CC)c(=O)c4c3CCCC4)ccc2C)cc1 46027578 LCMWAKGLQMNVKL-UHFFFAOYSA-N 495.601 4.095 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2S(=O)(=O)NC(C)(C)C)c(Br)c1 48302975 CTBNVBSMKBPTEN-AWEZNQCLSA-N 469.401 4.240 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1 57425623 MPVURCAOQZLURE-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)ccc1F 57494386 FTSKTELSDHCICL-UHFFFAOYSA-N 451.523 4.424 0 40 JIAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(-c2cccc(Cl)c2)n1 57526802 YIPYAWNLIAUTBU-UHFFFAOYSA-N 450.695 4.412 0 40 JIAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641844 KSTFUFMYHXFZEB-VWLOTQADSA-N 474.609 4.240 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N[C@H](c1ccccc1)c1nc2ccccc2n1C 62580288 UOZZGSGFMDFSMI-OAQYLSRUSA-N 486.391 4.412 0 40 JIAB COC(=O)[C@@](C)(NC(=O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccc1 65575653 RQCPWDWZRXFVJM-MIWMXLOXSA-N 498.988 4.359 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1 67217621 JHNAMFJKKOXACO-UHFFFAOYSA-N 487.509 4.243 0 40 JIAB C[C@H](NC(=O)c1ccc(Br)s1)C(=O)NCc1ccc(CN2CCCCCC2)cc1 71842684 UQOVKFRRZCRPMF-INIZCTEOSA-N 478.456 4.321 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c(C)c1 89614366 JZUPFINJQVLJDT-UHFFFAOYSA-N 479.602 4.041 0 40 JIAB Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)c(C)c1 89614468 GCPIHUKSEDQQQA-UHFFFAOYSA-N 460.665 4.162 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 100799442 KQPPGDLDKQTQST-SDHOMARFSA-N 458.514 4.372 0 40 JIAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccccc2)C(=O)N1c1ccccc1I 102722893 GZHXOGAEXSANMA-PCCBWWKXSA-N 496.304 4.342 0 40 JIAB CCc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccccc2Br)cc1 102820795 UMLVZNVLLLUJTI-LJQANCHMSA-N 467.323 4.444 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 107619672 ZTITUDAHEQHVDI-NSHDSACASA-N 482.368 4.483 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 108203113 OUEULKNUCTXEPW-LJQANCHMSA-N 475.977 4.466 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1C 197469519 PXJWXACYLLLCAZ-QHCPKHFHSA-N 485.584 4.033 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 223778853 PEUVXRPMUUICTP-KRWDZBQOSA-N 475.792 4.294 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224114737 WWULPWLXAIBFNR-INIZCTEOSA-N 461.400 4.332 0 40 JIAB C[C@@H](CNC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O)c1ccccc1 224893694 LLBCKJGQMLSSCB-HNNXBMFYSA-N 471.392 4.054 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1 225381105 KCWUXPFXDNDHLV-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1 226012151 QMHDTXVCEYTUDF-UHFFFAOYSA-N 468.627 4.063 0 40 JIAB O=C(c1cc2ccccc2o1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 252509102 YCMGWKYXZJVMFD-UHFFFAOYSA-N 458.484 4.273 0 40 JIAB O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 257261684 LIKHIXWFENYAAB-QPPBQGQZSA-N 455.555 4.214 0 40 JIAB CC(C)(CC(=O)O)CC(=O)N[C@@H]1CCC[C@@H](Oc2cccc(F)c2Oc2ccccc2)[C@@H]1O 257275558 NPWQSBXSOBSDBZ-DNVFCKCGSA-N 459.514 4.286 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cc(-c4cn(C)nc4C)no3)o2)c1 257298981 ROEKJTBVHLPKQW-JOCHJYFZSA-N 461.522 4.338 0 40 JIAB CCn1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)c(C)n1 257315860 VDANTAHBSPGIFY-NVQXNPDNSA-N 492.595 4.309 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)C[C@@H]1Cc1ccc(F)cc1 257344843 ZYVVGYNZZWXLTK-QFIPXVFZSA-N 474.536 4.104 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H](c2ccccc2)c2cccc(C)c2)S(C)(=O)=O)cc1 260816666 YOSSVWXLVWGWND-AREMUKBSSA-N 466.603 4.456 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1 408630309 RNHGKGQKRGNCDT-LLVKDONJSA-N 450.866 4.161 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408657308 JJBSGZJNVLRFKF-GETUCHRZSA-N 487.339 4.324 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc(C)c1Br 408658213 QHVAMUJHGXAXSQ-AEFFLSMTSA-N 473.367 4.157 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408663047 NKFPKSACAFTNAZ-OLMNPRSZSA-N 499.350 4.408 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 409179299 QZPWBYQHCVDISH-LJAQVGFWSA-N 485.653 4.461 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409410457 NALJQEZTSPDWIS-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)sc2c1CCCC2 409411030 SOBKDQUPELEHDL-MRXNPFEDSA-N 478.636 4.214 0 40 JIAB O=C(CCc1ccccc1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575230 LTEWXVDRZHESFQ-UHFFFAOYSA-N 450.623 4.285 0 40 JIAB CCCn1cc(C(=O)N2CCCCN(CC)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cn1 643584088 LOLUAEPFJBSWJH-QFIPXVFZSA-N 454.615 4.485 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(Cl)cc1)CC2 1549168800 ZFYCHICHMFWBBH-JOCHJYFZSA-N 467.997 4.051 0 40 JIAB O=C(CN1CCC[C@](O)(COc2ccc(F)cc2)C1)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21 2037915963 DWZNHJDVCBSARL-WHSBFGAESA-N 466.578 4.034 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)Cc1nnnn1C1CCCC1 927134 OUPYHFCJNJPQRI-UHFFFAOYSA-N 472.593 4.458 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)c1OC 1411795 SDFRUNAVCGPPJN-XSZPGNIMSA-N 484.577 4.237 0 40 JIAB Cc1c(O[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2097292 FOLPMQBRYIKEMW-HJPURHCSSA-N 488.540 4.041 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c2ccccc2)cc1 2376817 XBQAKUBMBCZBHV-VWLOTQADSA-N 489.549 4.215 0 40 JIAB C[C@H]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2C1 2475035 IQHOLQLYDHNCLW-HNNXBMFYSA-N 453.589 4.272 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 2973434 NJKSRTDKEYFIEM-INIZCTEOSA-N 463.481 4.325 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c1 3252316 YTPOSJBSSNPALZ-UHFFFAOYSA-N 492.475 4.317 0 40 JIAB O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3333214 FOCBNUJPJMNDAH-UHFFFAOYSA-N 495.601 4.017 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)NCc1ccccc1 6144629 IKFOYNQGQQTVIK-AWEZNQCLSA-N 478.979 4.064 0 40 JIAB CCN1C(=O)c2cc(NS(=O)(=O)CCc3ccc(OC)cc3)ccc2Oc2ccccc21 8961183 AWFTVVBDCJLBMZ-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9095182 ONUNZHXAQNKRMJ-MHZLTWQESA-N 469.541 4.151 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(Br)cc2)cc1 9130282 AAAPVXDONLHWEC-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 9134283 SPLHCRWZWXSPKK-OAQYLSRUSA-N 467.875 4.378 0 40 JIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1 9285620 CAVCSRTWECRCOJ-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2 9295023 JJMSQPZPGFOYHL-PMACEKPBSA-N 473.986 4.299 0 40 JIAB COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 9428293 CWIWSMNVZWIKOE-HSZRJFAPSA-N 459.571 4.222 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)CC2=O)cc1 9463211 YCLKSJYSNYWZSU-LJQANCHMSA-N 459.550 4.062 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 9468691 LVHMVKAONAYJQW-QGZVFWFLSA-N 470.558 4.185 0 40 JIAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 9492579 KADBMUSETDCYSD-UHFFFAOYSA-N 464.572 4.122 0 40 JIAB O=C([C@@H]1CCCO1)N1CCN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CC1 9509237 DMNQHQILNGBTME-INIZCTEOSA-N 454.621 4.126 0 40 JIAB Cc1cc(C)c(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c(C)c1 9519796 ASDJOFKVCWUFBT-UHFFFAOYSA-N 495.645 4.382 0 40 JIAB O=C(CCCc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 9613239 MQZOBGMIJWVGTP-UHFFFAOYSA-N 455.561 4.329 0 40 JIAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nn1 9650652 YJMLELIDYZOEGZ-UHFFFAOYSA-N 472.375 4.045 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2ccccc21 9723981 WBPZDZOZUQMXBR-XDQFEMHDSA-N 487.647 4.044 0 40 JIAB C[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9729269 GUFICVJLPAUFRV-NSHDSACASA-N 452.558 4.156 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1 9738226 FSPNGPLUTMSWDN-UHFFFAOYSA-N 467.938 4.229 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@H]1c1nc2ccccc2s1 9819678 OUDKTCCRANDTSB-KRWDZBQOSA-N 461.634 4.122 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2F)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 9885318 LXAFUSADQYDASO-UHFFFAOYSA-N 492.475 4.149 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 10331447 LQWYWVZIFISPSR-UHFFFAOYSA-N 465.575 4.496 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(C)cc2)cc1OC 10449804 QPYRWKNTAGNUQB-IBGZPJMESA-N 480.586 4.185 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1Br 10630945 MDEQBIVVVNJQCE-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1 12602166 RVNWYCQKIPZJHW-RTBURBONSA-N 474.561 4.072 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3OC)C2=O)cc1 12864495 WAYXGENWNRRNBU-ABYGYWHVSA-N 495.579 4.113 0 40 JIAB biogenic Cn1c(SCc2nnnn2-c2ccccc2)nc2scc(-c3ccc(F)cc3)c2c1=O 12924295 VIQNPGJVUAZOQX-UHFFFAOYSA-N 450.524 4.069 0 40 JIAB Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 13000901 MDNMGTPARYDYMX-UHFFFAOYSA-N 466.895 4.350 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)c1 13042370 VPJFRYOBUSRODW-UHFFFAOYSA-N 471.623 4.177 0 40 JIAB O=C(CCCOc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 13113250 KDQJLLDTBCXFRG-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 13128312 FDQHAKIVWCZHMZ-MRXNPFEDSA-N 487.603 4.324 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 13150087 JUXXVSVTYFRIRU-IYBDPMFKSA-N 498.523 4.168 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506762 XUPBTIABAPJCNN-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507457 IQVOTHZFXQPPFG-SANMLTNESA-N 491.563 4.368 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507898 SEECOZWLXXOPEP-RUZDIDTESA-N 477.561 4.130 0 40 JIAB COc1cc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl 13518993 RUEHHSLVSJSHTL-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(F)cc2)cc1 13649054 DUSJDXKUAKRJHL-QGZVFWFLSA-N 454.523 4.007 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2Cl)CC1 14271639 QCYNAQGUCYIHOA-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)NC(=O)N[C@@H]1C 14356875 HPIAQMAXFNHUOC-QGZVFWFLSA-N 477.590 4.162 0 40 JIAB Cc1ccc2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)coc2c1C 14627355 MZAMZLLMWIEMSU-IRXDYDNUSA-N 456.564 4.029 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)Nc1sccc1C(N)=O 15803477 FRLNZEPJKJOYNV-CYBMUJFWSA-N 463.490 4.385 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Cl)cc3s2)cc1 15881790 LNBBISJSZFZNQL-UHFFFAOYSA-N 487.006 4.442 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(Nc3c(C)cccc3CC)s2)CC1 16328155 RRDBXMVFHFNRBR-OAHLLOKOSA-N 462.641 4.435 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053539 RVZFIQGLHVJTNM-UHFFFAOYSA-N 475.459 4.163 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930166 GKSCAKOIJGDXEU-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)cc2)C2CCCCC2)cc1 20015482 WGFCVZQDLFCKQT-LJQANCHMSA-N 474.623 4.295 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 20107301 YHWFJDXHNSTNQJ-QFIPXVFZSA-N 450.576 4.284 0 40 JIAB COc1cc(OC)cc(N2C(=O)CS[C@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1 20573815 UNTALQHUHGWLTA-RUZDIDTESA-N 464.518 4.323 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1c(C)c(Cl)cc(C)c1Cl 21166855 BQHBGXKGNUEMRS-UHFFFAOYSA-N 472.394 4.218 0 40 JIAB NC(=O)N[C@H](CC(=O)OCc1nnc(-c2ccccc2)o1)c1cccc(Oc2ccccc2)c1 21168238 LAXSWPBKJDEHGQ-OAQYLSRUSA-N 458.474 4.372 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccc(F)cc1 21225500 KGKNSKMHUPYUJF-INIZCTEOSA-N 456.495 4.119 0 40 JIAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)Nc3cccc(Cl)c3)cc(=O)n21 21800833 HWKPECNWLMXSPT-UHFFFAOYSA-N 452.902 4.348 0 40 JIAB COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F 22079598 MPCNKEWYGAOUIV-OAQYLSRUSA-N 465.497 4.091 0 40 JIAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC4(CC3)OCCO4)c2c1 22573603 QDCSZEPGRRVZLO-UHFFFAOYSA-N 468.575 4.118 0 40 JIAB NC(=O)C1CCN([C@@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852526 YRWXJGBWYMLQQI-INIZCTEOSA-N 492.388 4.350 0 40 JIAB CCn1c(CN2CCC[C@@H](c3nc4ccccc4s3)C2)nc2cc(S(=O)(=O)N(C)C)ccc21 23989352 UAOLDOHQWYJLSP-QGZVFWFLSA-N 483.663 4.296 0 40 JIAB CCOC(=O)C1=C(COC(=O)CCCOc2ccc(C(C)(C)C)cc2)NC(=O)N[C@@H]1c1ccco1 24002873 JXQUYAGQYGOCNK-HSZRJFAPSA-N 484.549 4.151 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 24030485 SHXQCOOMSBEYRI-UHFFFAOYSA-N 477.464 4.118 0 40 JIAB CC(C)S(=O)(=O)c1ccccc1C(=O)NCC1(NC(=O)OC(C)(C)C)CCCCCC1 25311755 XYUNAYKLHBFBOS-UHFFFAOYSA-N 452.617 4.216 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 25906671 UERACRQAFPMYQF-UHFFFAOYSA-N 483.974 4.087 0 40 JIAB CC[C@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208884 FXUIMIMTIXIKEF-AWEZNQCLSA-N 462.593 4.272 0 40 JIAB Cc1oc2ccc(NS(=O)(=O)c3ccc(O)c(C(=O)O)c3)cc2c1C(=O)OCc1ccccc1 28463329 IHOONQYOBLMHEH-UHFFFAOYSA-N 481.482 4.303 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1Br 28467114 JMMVXUWAPFLXAB-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB CN(C)Cc1ccc(-c2ccccc2CNC(=O)C2CCN(c3ccc(Cl)nn3)CC2)cc1 30804109 GONXYORNFRFZEQ-UHFFFAOYSA-N 464.013 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@@H](C)c2nc3ccccc3n2C(F)F)cc1 32863735 IWTOPPMFLOOGGS-XLIONFOSSA-N 492.592 4.353 0 40 JIAB COc1ccc(NC2(c3nnnn3-c3ccc4c(c3)OCCO4)C3CC4CC(C3)CC2C4)cc1 35170761 BCSFUQPOJCDUNH-UHFFFAOYSA-N 459.550 4.206 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 35279381 JWAWETUMSJVYFB-LVXARBLLSA-N 490.629 4.397 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 36391776 AXEANCAHYITWPK-SPLOXXLWSA-N 455.386 4.102 0 40 JIAB COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 37243114 UWAISZMPTIQGJB-XOLPBQCDSA-N 465.546 4.341 0 40 JIAB CSc1nnc(CCCNC(=O)c2ccccc2N(C)C(=O)c2cccs2)n1CC(C)C 40039399 VQVIDMPDMCAYTE-UHFFFAOYSA-N 471.652 4.357 0 40 JIAB Cn1ccnc1COc1ccc(CSc2nnc(-c3ccccc3Br)n2N)cc1 40134574 FALSTKGAQIKYHU-UHFFFAOYSA-N 471.384 4.026 0 40 JIAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2Cl)n1 48303418 RUEMVMWLSIYDDT-AWEZNQCLSA-N 450.923 4.293 0 40 JIAB CCOC(=O)CCN(C[C@@H]1CCCN1CC)C(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1 48343346 BXSIMFAFTDQNNK-YYVWFHOOSA-N 485.650 4.310 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 57640904 GFAYGLGRLIHGRY-QHCPKHFHSA-N 462.554 4.385 0 40 JIAB COc1cccc(-c2nc(Cn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)c(C)o2)c1OC 64977419 VFFOSMITFSNSAE-UHFFFAOYSA-N 460.465 4.331 0 40 JIAB COc1cccc(-n2nnc(C(=O)NCc3cccc(Br)c3)c2-c2ccncc2)c1 67261770 HOBXKSZJDKBNFU-UHFFFAOYSA-N 464.323 4.030 0 40 JIAB Cc1ccc(C(C)C)cc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(C)C)ccc2C)CC1 95945996 KDNQAEXWONOEEJ-UHFFFAOYSA-N 478.680 4.245 0 40 JIAB CCOC(=O)[C@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@H]12 100504199 MORNFWPEAYSCAK-YFNVTMOMSA-N 453.579 4.055 0 40 JIAB Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]32)cc1 100893657 GVBFVBBFTLGZIK-RBBKRZOGSA-N 488.341 4.375 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101236247 PUYIJNAEWMWCFW-DPLHUUCSSA-N 494.931 4.417 0 40 JIAB Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc2c(c1)OCO2)c1c(C)[nH]n(-c2ccccc2)c1=O 108850319 RGLQIXVLWLGTDV-UHFFFAOYSA-N 480.524 4.170 0 40 JIAB COc1cc(/C=C2\SC(Nc3ccc(Br)cc3)=NC2=O)ccc1O[C@H](C)C(=O)O 136393165 HFAGKUFQZYNRGN-VBYYMIJXSA-N 477.336 4.392 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c2ccccc12 222583518 ZMNARKHYVONQAZ-UHFFFAOYSA-N 478.526 4.327 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 222744147 HHXQVXFQOVUJTM-UHFFFAOYSA-N 477.011 4.039 0 40 JIAB CC(C)C(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223060823 AJGGWRSGXBDVEG-XMMPIXPASA-N 458.558 4.328 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 223213714 GJYDJGSRIZFOEG-HSZRJFAPSA-N 477.605 4.093 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223680537 NAZDYKNXMPRQIE-LEWJYISDSA-N 463.588 4.018 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 223713917 KUOFIMQJXUAYNV-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223739443 KXZFDAMKMDCPPU-PKTZIBPZSA-N 479.558 4.274 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 223995392 ZWWKAXGSBFXVEX-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 224058071 KUPRJGMBDPBIIR-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(OC)cc4)cc3)ccc21 225090484 PDCLGJQXOWBFJO-UHFFFAOYSA-N 497.598 4.169 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 225514595 OGAGZRXPMXWONF-YADARESESA-N 456.583 4.113 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c(C)c1 225865651 MNAWRQGHAJKPEK-CJFMBICVSA-N 466.603 4.372 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1c2ccccc2C[C@@H]1C)c1ccccc1 226049071 IXBPAJISMZSQHI-IBGZPJMESA-N 450.560 4.177 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(OC)c(C)c1 226076700 HYFIXWOCGCOUKP-UHFFFAOYSA-N 483.428 4.286 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500477 QCSSKBPCOAYSPD-FYYLOGMGSA-N 476.581 4.317 0 40 JIAB CCc1nccn1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(OC)cc4)o3)C2)cn1 257219282 DGHPKEOVRPAMOE-NRFANRHFSA-N 471.561 4.437 0 40 JIAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc3ccc(F)c(Cl)c3)[C@@H]2O)cc1 257283373 OXZVEHQOMKHQEF-LUKWVAJMSA-N 494.991 4.394 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cc(Br)cc(OC)c3O)cc2Cl)CC1 257293995 QRZLCHFNWAOPOI-UHFFFAOYSA-N 468.779 4.211 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 260925522 UZMZRMHURQCINY-AGILITTLSA-N 461.591 4.198 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)c(Cl)c2)cc1 408635439 BFGRVGZTYMXWRE-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCC1 409025030 KGZUURKOWQNIDB-UHFFFAOYSA-N 498.004 4.410 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1OC 409051323 CCRVLXCUVSICSG-UHFFFAOYSA-N 451.350 4.179 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C)c1 409171062 XVUHCFHEZJTEBP-UHFFFAOYSA-N 481.622 4.156 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409340876 BRQWXMSCOIJIJO-UHFFFAOYSA-N 475.574 4.121 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1 409357393 IZIQTPDQFYXJPZ-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB CCc1cc(O)nc(-c2cccc(NC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)c2)n1 500372729 WFAJPXMDQJVWAR-UHFFFAOYSA-N 485.521 4.041 0 40 JIAB CC(C)[C@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@]32C)C1=O 514287784 YHASRZURXGQWOC-XFYXCINLSA-N 485.621 4.364 0 40 JIAB biogenic,in-vitro CN1CCCCN(S(=O)(=O)c2ccc(F)c(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562252 NNDQDHVBIRRCDM-GGAORHGYSA-N 478.561 4.212 0 40 JIAB COc1cc(CCC(=O)N2Cc3ccccc3N(C(C)=O)CC[C@H]3CCC[C@@H](C2)N3CC2CC2)on1 643577314 JQUQPTZZSMKFBP-RPWUZVMVSA-N 494.636 4.034 0 40 JIAB O=C(NC[C@@H]1CCN(c2ccc(F)c(F)c2)C1)c1cnnn1-c1cc(Cl)ccc1Cl 1597942446 JPVGXRSRBPWYRV-LBPRGKRZSA-N 452.292 4.109 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c1 884884 QHVXKABPNWZWRU-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB Cc1nn(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccccc1 955217 ZDOOVJFBLSEOKR-FQEVSTJZSA-N 459.568 4.284 0 40 JIAB Cc1cc(C)nc(SC2=C(N[C@H](C)c3ccccc3)C(=O)N(CCc3ccccc3)C2=O)n1 1785669 AWJAPCIVOMYELP-LJQANCHMSA-N 458.587 4.359 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccccc1Cl 1812467 LEAAKZZEIHIQRS-SQWSFHKJSA-N 473.381 4.105 0 40 JIAB CCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCCC3 2648201 HPOXUSMCTQPMLQ-UHFFFAOYSA-N 469.588 4.053 0 40 JIAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 3384875 PTRKWGHAGWTCOC-QGZVFWFLSA-N 498.383 4.307 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 6973731 DCDZIDQKNZCRAT-AREMUKBSSA-N 487.560 4.256 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1 8612217 MUXJAGSYVFMAIA-FQEVSTJZSA-N 467.587 4.228 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)cc1 8933982 FFPWLHYTWRZFDF-UHFFFAOYSA-N 469.426 4.210 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2N=Cc4ccccc4[C@@H]32)c(C)c1 9137069 GRWNEPCWOQKFMU-NDBXHCKUSA-N 498.970 4.474 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cc(Cl)cc(Cl)c1 9227434 MPXUZDFFYGYQPF-UHFFFAOYSA-N 498.432 4.414 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccc(OC)c2)cc1 9287968 TXYRPWOGFMORTP-XMMPIXPASA-N 473.529 4.378 0 40 JIAB COc1ccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)cc1 9463297 DCTVNWDGDOXFRD-ULJHMMPZSA-N 458.539 4.313 0 40 JIAB Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1[C@H]1COc2ccccc2O1 9465256 UNSWDCLIHVSHRI-HXUWFJFHSA-N 452.580 4.247 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)c2ccc(-c3ccc(O)cc3)cc2)cc1OCC 9467246 DGSQLQMBFZIICH-UHFFFAOYSA-N 463.530 4.372 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)Cc2ccc(-c4ccccc4)cc2)CS(=O)(=O)C3)cc1 9518010 FQHRTDZUKQDZQD-UHFFFAOYSA-N 473.554 4.158 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)OCC(=O)N1CCc2ccccc21 9634228 GITQBUINACPWDT-UHFFFAOYSA-N 488.544 4.298 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9644435 KWLNEAVAPAKSOX-INIZCTEOSA-N 480.615 4.490 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(N2CCCC2)n1-c1ccc(C)cc1 9731114 YHFFUMXAZWGMQG-UHFFFAOYSA-N 479.606 4.045 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1CC 9752349 GBRQJWNQYWBAQV-UHFFFAOYSA-N 451.504 4.070 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)n(-c2ccccc2)n1 9788825 HJPWCLHYYGLAPZ-UHFFFAOYSA-N 468.970 4.272 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1 9815020 JORIRCIOEGXDBQ-UHFFFAOYSA-N 459.955 4.053 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nnc2N2CCCCC2)cc1 9869469 RDCDYTSSAJMBKM-UHFFFAOYSA-N 492.649 4.133 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9949838 OFKNBZGSWRPGTK-UHFFFAOYSA-N 452.536 4.438 0 40 JIAB CCOc1c(Cl)cc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 9957388 DGMWLYJKYLHQLJ-UHFFFAOYSA-N 482.986 4.183 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2ccc(OC(F)(F)F)cc2)CC1 9990793 UIBMDCZASVDPGG-FPYGCLRLSA-N 461.436 4.491 0 40 JIAB COc1cc(C(=O)n2nc(-c3cccnc3)nc2NCc2ccc(Cl)cc2)cc(OC)c1OC 10060259 GTFJFWFOUKJXOZ-UHFFFAOYSA-N 479.924 4.320 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)cc1Cl 10338652 AKHRMCZENPULTK-UHFFFAOYSA-N 496.029 4.062 0 40 JIAB COC(=O)c1ccccc1[C@@H]1NC(=S)N(c2ccc(OC)cc2)C(C)=C1C(=O)Nc1cc(C)on1 10358828 URQJDDZELZLPGQ-QFIPXVFZSA-N 492.557 4.127 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1 10542251 OFMBVHLGSLDGNM-INIZCTEOSA-N 462.999 4.362 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10544756 YDSSQMMXEQOIOR-LJQANCHMSA-N 496.633 4.156 0 40 JIAB CCN1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CC[C@H](C)C4)CC1 10865288 ITVWLWWDYDCWHF-INIZCTEOSA-N 488.723 4.391 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 11024095 OGAOLOLMINWSED-ZRBLBEILSA-N 460.461 4.054 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)N1CCc2ccccc21 11589605 CPQWLAPLGGZKIY-OAHLLOKOSA-N 474.900 4.275 0 40 JIAB CC(=O)Nc1nc(CSc2nnc(COc3ccc4c(c3)OCO4)n2-c2ccccc2)cs1 12364464 RBMCCKFQPYLIKJ-UHFFFAOYSA-N 481.559 4.282 0 40 JIAB O=C([C@@H](Oc1ccc(Br)cc1Br)c1ccccc1)N1CCOCC1 12567226 LLZNOANZYRWQSS-KRWDZBQOSA-N 455.146 4.191 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3CCC(C(=O)Nc4ccccc4O)CC3)[C@H](c3ccco3)C2)cc1 12568068 NUUMCYMLXUHYCA-DEOSSOPVSA-N 486.572 4.322 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@H]3C)nc2s1 12821929 PIYMPOBUMUKDQM-RHSMWYFYSA-N 467.624 4.410 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)nc1)Nc1ccc(Cl)c(Cl)c1 12909771 FMHSHWIVWKSACO-UHFFFAOYSA-N 474.753 4.464 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCCC[C@H]1CNC(=O)Nc1ccccc1 12948090 DISLINCDDZTYPR-SFHVURJKSA-N 496.427 4.213 0 40 JIAB COc1ccc(C)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1 13038474 MHYCFSCCMGFHLF-DQEYMECFSA-N 466.541 4.380 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3Cl)noc2C)NC(=O)N[C@@H]1c1ccccc1 13096000 ZQNRNWBGOKVJHF-OAQYLSRUSA-N 495.919 4.332 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 13101006 XQGMWKBSVGWUHO-NRFANRHFSA-N 462.493 4.241 0 40 JIAB O=S(=O)(/C=C/c1ccccc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 13148939 AWXOTTHYESPSDC-LDADJPATSA-N 462.600 4.481 0 40 JIAB O=C(COc1ccccc1F)Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 13368442 QFONVFRZWLRHEB-UHFFFAOYSA-N 479.533 4.370 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500443 PNBCAJGEFCBMAX-DEOSSOPVSA-N 472.549 4.457 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 13505673 MBNSAVOHPVFZDM-AREMUKBSSA-N 492.576 4.432 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1 14199472 FZHSNDQXUQAZAR-UHFFFAOYSA-N 486.977 4.256 0 40 JIAB C[C@@H](NC(=O)COc1c(I)cc(Cl)c2cccnc12)c1ccco1 14242730 XXCUEZIVOMJWQX-SNVBAGLBSA-N 456.667 4.342 0 40 JIAB O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1 14245235 SCPJNYDPXGNGIO-UHFFFAOYSA-N 466.968 4.201 0 40 JIAB O=C(COC(=O)c1ccccc1Nc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 14361469 VYKATNZADGLIOW-UHFFFAOYSA-N 493.585 4.400 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)N2CCN(C(=O)C3CC3)CC2)cc1 15766237 CXIBMPXGHXIGGD-BUHFOSPRSA-N 454.574 4.001 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(C(C)C)cc3)C(C)C)CC2)cc1 15974856 WVEXSYLTFABTOY-RUZDIDTESA-N 499.677 4.299 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16010263 KXOXXXPWMZQJKL-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 16226784 UKVOFTANLHNUEP-UHFFFAOYSA-N 473.904 4.331 0 40 JIAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cc(Br)ccc1OC 16750500 IODOPMCLOIVBGK-OAQYLSRUSA-N 472.339 4.135 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)c(C)c1 20004566 IFKHJNABIHOUES-JOCHJYFZSA-N 458.530 4.418 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cccc(Br)c2)CC1 20018240 PTIULEGYIYNJOF-MRXNPFEDSA-N 495.439 4.044 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)n1 20035984 RATQYRXVSRNWSX-UHFFFAOYSA-N 474.542 4.417 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20106047 NBKGSPPFCJPOIG-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB Cc1sc2c(c1C)c(=O)n(-c1ccc(Cl)cc1)c(=O)n2Cc1cc(=O)n2cc(Cl)ccc2n1 20130951 SIGKRWXSNCWVSF-UHFFFAOYSA-N 499.379 4.194 0 40 JIAB COc1cc(C(=O)COC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)ccc1OC(F)F 21228355 SEWBQEKKIOEIMI-RTBURBONSA-N 487.499 4.418 0 40 JIAB CC[C@@H](C)c1ccccc1OC(=O)CSc1nc(-c2ccc(OC)cc2)nc2cc(=O)[nH]n12 21885437 DYPSWAHSEJSRLW-OAHLLOKOSA-N 464.547 4.304 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 22256962 BIWGDMVQROXSPL-GOSISDBHSA-N 474.648 4.404 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 22428619 KBKWPRQORIKTHY-LJQANCHMSA-N 468.575 4.167 0 40 JIAB CCn1cc(C2=NO[C@H](C(=O)Nc3c(Br)cc(F)cc3Br)C2)c(C)n1 22710074 NEUWJIYEJLDCTC-AWEZNQCLSA-N 474.128 4.007 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@@H]1c1ccc(F)cc1 25541276 RANFWEPYJRWPNM-DYESRHJHSA-N 450.963 4.244 0 40 JIAB Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 28227149 PQVWLZKHYFIVEQ-LBPRGKRZSA-N 466.485 4.483 0 40 JIAB CCOc1ccc(-c2cc(C(=O)NC[C@@H](c3ccc(Cl)cc3)N3CCOCC3)no2)cc1 32622813 TVJHXZXKDVJVSR-QFIPXVFZSA-N 455.942 4.197 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(N2CCC(C)CC2)n1C[C@H]1CCCO1 32876390 TWFMFLBMOGOXCD-QGZVFWFLSA-N 494.061 4.395 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2CC)s1 35311659 WNIUXYNLMZMLIA-UHFFFAOYSA-N 486.652 4.178 0 40 JIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 35844100 CPBIIWOFEZGPSR-UHFFFAOYSA-N 461.349 4.022 0 40 JIAB CCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36450982 TVSVSIAGMTUMKE-QFIPXVFZSA-N 489.963 4.369 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl 38755190 AHWOMQDZTVCMDA-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB Cc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 40051777 MTOGVCVCPFXNGE-UHFFFAOYSA-N 457.470 4.038 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC 40313385 LFOKZWQYEPIHAH-SXOMAYOGSA-N 483.568 4.455 0 40 JIAB biogenic O=C1C[C@@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399704 HVLMRWDPCPPJIL-LLVKDONJSA-N 462.268 4.024 0 40 JIAB COc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3cccc(C)c3)[nH]c2-c2ccccc2)cc1 49421479 BREJLDRPRYUDKZ-UHFFFAOYSA-N 461.543 4.473 0 40 JIAB COc1cc(C(=O)NCC(=O)N[C@H](CC(C)C)c2cccc(C(F)(F)F)c2)cc(OC)c1OC 62606736 HKBPUOJHQVPDCX-GOSISDBHSA-N 482.499 4.365 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccc(F)cc2C)c1=O 64987701 HITBZJNPENFDBY-UHFFFAOYSA-N 458.493 4.036 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1 67301304 DRNWWUSQHBDZJF-UHFFFAOYSA-N 459.468 4.028 0 40 JIAB Cc1c(C(=O)NCc2cccc(C(F)(F)F)c2)cnn1-c1ccc(-c2nc(C3CC3)no2)cn1 71768672 KFYMRHLYYFTIMZ-UHFFFAOYSA-N 468.439 4.452 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@H](c2cccs2)C1 72314461 RVTPMNCYVIYWSA-FQEVSTJZSA-N 493.607 4.189 0 40 JIAB O=C1C[C@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96114881 DGQBRJSDITYMOR-MRXNPFEDSA-N 452.422 4.255 0 40 JIAB biogenic Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)N5CCN(S(=O)(=O)c6ccccc6)CC5)(C4)C2)C3)cc1 101117717 KWOFHGGUAYYUAT-UYTMDOHCSA-N 478.658 4.366 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)[C@H]1C[C@@H]2CC[C@@H]1C2 102225297 IITFZHWEZVZAEG-UNWOCNEZSA-N 458.603 4.296 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@@H]3/C=C/c3ccccc3)C2=O)cc1 105312641 WFVXIJBRKAUYAT-CKOWCDASSA-N 464.568 4.296 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O)N1CCOCC1 214302118 NSQQQMLCSRKMSA-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccccc1 222542597 NKXHAJJEOFUUAX-XMMPIXPASA-N 450.579 4.445 0 40 JIAB COc1ccc(N(CCCC(=O)NCc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 222853808 DWEASQPCBXBPGV-UHFFFAOYSA-N 460.983 4.364 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 223029907 AXHLQUGKFKPRFI-HNNXBMFYSA-N 467.404 4.375 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(Cl)cc2)cc1 223566827 MWFUOJOJMSVPCU-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223569767 WHQYJQINTOYEET-NRFANRHFSA-N 487.021 4.230 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 223768117 NPXCZIWFONFJIR-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c(C)c1 224735220 FENNCMGANLLZBW-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224770330 NFBKDKCYWPHAAU-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 224779070 ZGVJNLSCSFDOQW-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224836769 BTPGOGPWWUEANO-RPWUZVMVSA-N 466.607 4.341 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225117322 CWFHGELHBGUUDM-QGZVFWFLSA-N 482.027 4.228 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225158401 CLRQWFVPUMCTOH-IAGOWNOFSA-N 462.974 4.068 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2CC)cc1C 226057985 DITROPBDXKGYPH-UHFFFAOYSA-N 483.428 4.286 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(OC)cc3)C2)cc1Cl 260728448 BHEJGCUOPVSDGQ-SJLPKXTDSA-N 481.014 4.025 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408600880 DBAAZQSNMMFKCL-NSHDSACASA-N 450.866 4.063 0 40 JIAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408615285 OJBYBJRHWZHEFL-IBGZPJMESA-N 461.949 4.304 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OCC 408698682 RHNRKKWWYHJHGI-UHFFFAOYSA-N 450.866 4.308 0 40 JIAB COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408871351 YNODVJWOFUEUQB-IUXPMGMMSA-N 450.875 4.171 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409058383 MWHPNRFYUSQYST-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC 409101182 WEROVNPAKJAJFS-BKQORJHRSA-N 471.941 4.366 0 40 JIAB Cc1sc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)nc1-c1ccccc1 409153829 NLSGGGUBQZCAAA-UHFFFAOYSA-N 456.984 4.475 0 40 JIAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)c(C)c1 585272188 QLUBNCWZLMDDLX-GDLZYMKVSA-N 480.649 4.491 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3ccc(F)c(c3)OCCN(Cc3ncccc3F)CCCC[C@H]12 2037985485 LJRBPXJJWAXYJW-DHIUTWEWSA-N 459.537 4.044 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 914822 YIVQKQKRFGBFBA-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB CC[C@](C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21 1419160 GVZZNNBJPOCANO-MUUNZHRXSA-N 499.571 4.305 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccn1)Nc1ccccc1 1442527 LLLBEQYDMCKVLB-HXUWFJFHSA-N 450.951 4.266 0 40 JIAB CC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@@H]1n1oc(=O)n(-c2cccc(Cl)c2)c1=O 2350956 HADGFSAVVTXLHM-MRXNPFEDSA-N 465.959 4.196 0 40 JIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(C)n1Cc1cccs1 2664624 KMDGTOGRZXWUQK-UHFFFAOYSA-N 467.543 4.375 0 40 JIAB O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCCCC1 2716208 YPXMDNVKNFHGKS-UHFFFAOYSA-N 471.395 4.429 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1 2890488 FQOWMKLVQDXBJF-UHFFFAOYSA-N 459.571 4.099 0 40 JIAB NC(=O)c1ccc(NC(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)cc1 3363394 KJLDMQQYXFQVJO-KGENOOAVSA-N 474.517 4.040 0 40 JIAB Cc1cc2nnc(S[C@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2c2ccccc12 3444935 LSSZNEWMRGJCMW-QGZVFWFLSA-N 495.630 4.095 0 40 JIAB Cc1ccc2c(COC(=O)[C@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc(=O)oc2c1 3450890 CDXUFVJVBIKEPN-AWEZNQCLSA-N 470.572 4.381 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656054 BRRBJETZVAHYFU-XMMPIXPASA-N 471.465 4.290 0 40 JIAB C[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 4313090 QZDWGYIWUMGMPB-JTQLQIEISA-N 457.350 4.149 0 40 JIAB CCc1cccc(C)c1NC(=O)C[C@@H]1CS(=O)(=O)C[C@H]1CC(=O)Nc1c(C)cccc1CC 6148576 BTJCKHQFGGYNHD-FGZHOGPDSA-N 470.635 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccco2)cc1 8601862 KCEYRFXTWIRVGG-LJQANCHMSA-N 491.484 4.239 0 40 JIAB COc1ccc(Br)cc1CSc1nnc(N2CCOCC2)n1-c1cccc(F)c1 8710690 OIWOVGBNMUXECR-UHFFFAOYSA-N 479.375 4.306 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c1C 8723966 IOAIQLLVIUYZGG-LJQANCHMSA-N 465.623 4.433 0 40 JIAB COc1ccc(C(=O)COC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)cc1Cl 8778905 UMFPXFRVBPCBEV-UHFFFAOYSA-N 459.907 4.189 0 40 JIAB CCNC(=O)COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1OCC 8895263 GPWQTUXKRYSBEL-AREMUKBSSA-N 489.528 4.100 0 40 JIAB CSC1=NC2(CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)N=C1c1ccccc1 9300201 GXHFXFDKJWCZFN-UHFFFAOYSA-N 451.976 4.224 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 9378834 FXLHHLWLTVKFKD-KKSFZXQISA-N 469.586 4.449 0 40 JIAB CCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 9409293 CAHCZCVYRZEFBP-RUZDIDTESA-N 465.550 4.143 0 40 JIAB C[C@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9468072 NVMUITJOTANPLU-INIZCTEOSA-N 462.015 4.442 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC(=O)Nc1ccc2c(c1)OCCO2 9612621 GAXQDZSHNBLJME-UHFFFAOYSA-N 499.552 4.417 0 40 JIAB CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)s1 9631425 LTHMZMOWRIEZJW-IOMRDFFCSA-N 469.566 4.260 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nc(-c3ccc(OC)cc3)cn2n1 9712878 CBYYXLPCDROJSQ-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB Cc1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C)c1 9781780 SQOFOAUCCPBVQO-QHCPKHFHSA-N 472.585 4.205 0 40 JIAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1cn(-c2ccccc2)nc1-c1cccs1 9910181 ICNRAANPPLVRBG-UHFFFAOYSA-N 498.655 4.377 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(N3CCCC3)cc2)cc1C(=O)N1CCCCCC1 10113771 LIISZTKEHPJKIY-UHFFFAOYSA-N 471.623 4.137 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]3ON2c2ccccc2)ccc1O 11582446 CKZAHMJDNFJSRR-FKBYEOEOSA-N 484.430 4.471 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1ccc(Br)cc1 11614491 BVYIRQFZZKHIAT-HXUWFJFHSA-N 471.351 4.061 0 40 JIAB O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12374485 LLDPGPXFFSDOGT-UHFFFAOYSA-N 483.454 4.421 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)N[C@H](C)c3ccccc3Br)CC2)c1C 12745858 PMBXFDWLCGRTQT-GOSISDBHSA-N 473.415 4.093 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2ccc(Br)cc2C)N2CCOCC2)cc1 12750113 SXOBOJCYFUNFIB-FQEVSTJZSA-N 479.440 4.048 0 40 JIAB O=c1c(C(F)(F)F)cc(-c2ccccc2)nn1C[C@@H](O)COc1ccc(Br)cc1 12922166 LDEAYMKRNFNJGJ-OAHLLOKOSA-N 469.257 4.132 0 40 JIAB COc1ccc(CCN(C)C(=O)Cn2cnc3sc(-c4ccccc4)c(C)c3c2=O)cc1OC 13113381 TWQYHYQFOSBIFK-UHFFFAOYSA-N 477.586 4.152 0 40 JIAB CCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccco1 13127917 OIPHJAUKMBGEQO-NRFANRHFSA-N 456.568 4.325 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(F)c2)cc1 13506899 FRPRLSRIWGICMP-RUZDIDTESA-N 477.536 4.290 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(F)cccc3F)C2)cc1Cl 13567111 RFXKAKFFTCADLI-ZDUSSCGKSA-N 458.914 4.056 0 40 JIAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)ccc1Br 13678489 METWFQXIQFRJSV-UHFFFAOYSA-N 479.440 4.371 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)Sc2nc3sccc3c(=O)n2-c2ccccc2)cc1 14167675 DYTQYPXAOSZJOU-HNNXBMFYSA-N 451.573 4.253 0 40 JIAB COc1cccc(CN(C)C(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)c1OC 15583962 ZTFBYZOTQSPNGY-UHFFFAOYSA-N 476.573 4.376 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N23)cc1 16042431 HDRHSPSWXIOFCS-NAKRPHOHSA-N 465.553 4.370 0 40 JIAB biogenic Cc1ccccc1C(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16362578 UAXGGIOEZICMCE-UHFFFAOYSA-N 472.158 4.345 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(c3ncnc4c3sc3ncccc34)CC2)cc1 16841228 XPIMVDPFRFFOSI-UHFFFAOYSA-N 461.547 4.271 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)cc3)CC2)cc1 17961327 XTWRDOGOYGKTPM-INIZCTEOSA-N 465.413 4.036 0 40 JIAB O[C@@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccc(F)cc2)CC1 19831831 OIMFMRRATPQUES-JOCHJYFZSA-N 459.359 4.303 0 40 JIAB COc1ccc([C@H](CC(=O)NCc2ccc(Cl)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935825 UCCFMGHOUFKPFU-QHCPKHFHSA-N 472.994 4.417 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(C)(=O)=O 19937801 WZHODOBDYMEQSF-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1 19973143 OIZGZOUKFUJQJK-AREMUKBSSA-N 499.663 4.415 0 40 JIAB Cc1ccc(C)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1 21223920 AAHRDZRHLHFPFP-UHFFFAOYSA-N 496.585 4.134 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 22275551 HGKCNVYUKNJWHB-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB Cc1cc(O)c([C@@H](c2ccccc2Cl)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698181 MVNFIMFLIMYUCQ-AREMUKBSSA-N 490.991 4.464 0 40 JIAB C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 23561704 BDYQWXCAFNXTRU-SNVBAGLBSA-N 491.495 4.243 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(Cc5cccs5)CC4)cc3C2=O)c1 23735220 UVFSWSFPHSDOKO-UHFFFAOYSA-N 459.571 4.124 0 40 JIAB c1coc(CN2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)CC2)c1 23989424 ZDMTWRZGKRZQKS-UHFFFAOYSA-N 481.647 4.167 0 40 JIAB COC(=O)[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1OC)c1ccc(F)cc1 24755400 HLNVKADBYFQMFC-HXUWFJFHSA-N 456.543 4.412 0 40 JIAB COc1cccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N2CCCC2)c1 24925079 BTURJIRGMYLQEP-FQEVSTJZSA-N 494.642 4.148 0 40 JIAB COc1cc2c(cc1OC)CN(CN1C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C1=O)CC2 27491097 BYYINNDNOHMXCA-GDLZYMKVSA-N 485.584 4.132 0 40 JIAB COc1cccc(N2CCN(C(=O)COc3ccc4ccccc4c3Br)CC2)c1 29828400 ZDXJTVVNLSDTAE-UHFFFAOYSA-N 455.352 4.339 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35363838 JULHDFHSZSSNEU-KQCYOHNVSA-N 487.943 4.256 0 40 JIAB biogenic C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 40012063 LFHZOBRKLHUTQV-JPYJTQIMSA-N 452.986 4.122 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 40717532 WZRQAYKBYJXAHW-UHFFFAOYSA-N 484.508 4.336 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)cc1 44875478 OVDKKLAIFSEDEX-UHFFFAOYSA-N 478.058 4.189 0 40 JIAB O=C(NCc1ccccc1F)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421071 RLXLYWHKABPMAV-UHFFFAOYSA-N 480.540 4.463 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1 51357910 YKIOERIWQXLEKA-UHFFFAOYSA-N 471.410 4.008 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCN(c4cc(C)ccc4C)CC3)nc2c1 56903380 GKEGEOAHGAHRPU-UHFFFAOYSA-N 468.557 4.116 0 40 JIAB COc1ccc(CCNC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1 62001462 MEJOQRIWEBZIGC-UBKPWBPPSA-N 467.562 4.319 0 40 JIAB biogenic Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c1CCO 67301397 PFSNOLSJSNGUIA-UHFFFAOYSA-N 499.411 4.430 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCCc1ccccc1 72328248 KLDXSRNZRCYPFZ-UHFFFAOYSA-N 453.564 4.096 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(S(C)(=O)=O)S(C)(=O)=O)c(C3CC3)cc12 95937857 KFEQGOYOANATEY-UHFFFAOYSA-N 495.550 4.019 0 40 JIAB in-vitro COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c3c(c2)OCO3)c1 96113976 GUWDSXWCQTUUBL-OFVILXPXSA-N 487.464 4.071 0 40 JIAB biogenic COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(O)c2)c1 96115276 OHJGDHLKBLPERU-QPPBQGQZSA-N 459.454 4.047 0 40 JIAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4nc(O)sc4[C@@H](/C=C/c4ccccc4)[C@H]3C2=O)cc1 100706837 ZMQQRZMQHIJBJC-KNPLEGIVSA-N 492.578 4.486 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2Cc2c(O)occ(CN3CCN(c4ccccc4)CC3)c2=O)C1 101363719 DRHILAFDRGWNIH-WXVAWEFUSA-N 451.611 4.068 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)cc2C)cc1 138685541 RTJMYVGIOXUSNN-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2CC)cc1 138793354 CGHAARKYNGVXLR-UHFFFAOYSA-N 468.550 4.497 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(C)c(C)c2)cc1NC(=O)CSc1nnc(C)s1 215688035 VVWDRISNHLSTNZ-UHFFFAOYSA-N 485.587 4.242 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccc4ccccc34)cc2)c1 222735418 SQDFNWHBSWSEHS-UHFFFAOYSA-N 476.554 4.344 0 40 JIAB CC(C)c1ccc(CCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 223165891 RHFSQFRSQQPSJL-UHFFFAOYSA-N 452.567 4.383 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223366774 OHDWWIPPOSJQTR-BDYUSTAISA-N 458.558 4.131 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccccc3C(C)(C)C)c2)CC1 223721756 FEWFEGQGQOMCJM-UHFFFAOYSA-N 458.624 4.214 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2F)cc1 223907976 GOYDAJUSZFNHSH-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224206304 BLMFCPJJFBVGCS-DFBJGRDBSA-N 464.587 4.391 0 40 JIAB CC(C)Oc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224488522 NEHQBEUCMAOZIP-UHFFFAOYSA-N 495.026 4.142 0 40 JIAB CSc1ccccc1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224881449 XLABHRFMGUYOKV-UHFFFAOYSA-N 484.643 4.321 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1cccc(I)c1 224962636 OWVMDESMUNSJKV-UHFFFAOYSA-N 496.301 4.483 0 40 JIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br 225062654 JKQINPGDWHNICS-SFHVURJKSA-N 475.427 4.376 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 225694150 FLXFRVYWCAIJNB-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1ccc(C)cc1 226338031 YNGLBKJMWGDZGT-BQYQJAHWSA-N 463.275 4.323 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1 245241214 YYSFNRIKXFMSCW-BDTNDASRSA-N 494.569 4.115 0 40 JIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)COc3ncnc4ccccc34)o2)c1 257219744 DHZLJKDLGYYXKB-QHCPKHFHSA-N 458.518 4.350 0 40 JIAB CN(Cc1ccc(Cl)cc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)cc2)[C@@H]1O 257250969 JOUMGMCWCPCRJE-CZYKHXBRSA-N 464.965 4.385 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@@H]3O[C@H]21 257324322 WODLDZSQVIHXTF-RSPLEMODSA-N 465.546 4.238 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Cl 408560769 PXIBEBZPTDRICK-OAHLLOKOSA-N 460.939 4.446 0 40 JIAB COC[C@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408615712 RKRCJCCFVNTVGY-FQEVSTJZSA-N 452.576 4.155 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)cc1 408642751 FDLGIEXQYGRRPE-NBHGPNQESA-N 480.948 4.319 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408644968 UBCUMAFNUOKTRF-ORYQWCPZSA-N 478.932 4.063 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 408672291 VDPACXCZYKSVJC-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1 408702074 BIFTWHISAAFGSO-UHFFFAOYSA-N 459.008 4.075 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)cc1 409060668 SMKACECABMCMSC-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409208290 AIIHQBIWTDKJEU-UXYFDLPDSA-N 465.890 4.439 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc(C(F)(F)F)c1 409313422 PWFUYZJRGLLBKJ-UHFFFAOYSA-N 469.254 4.012 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1 409344958 LTVNPNXHOHHKGC-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409352283 VAVQJVDAQBVSKM-VAWYXSNFSA-N 469.998 4.146 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2C)n1C 409366436 RSVIGMRJBZYFPJ-UHFFFAOYSA-N 477.384 4.204 0 40 JIAB COc1cc(CNC(=O)c2cccc(OCc3cccc(Cl)c3)c2)ccc1OCC(=O)N(C)C 501843716 VLLLQFDOSBRUEW-UHFFFAOYSA-N 482.964 4.325 0 40 JIAB CC(=O)Nc1ccc(F)c(C(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c1 507250736 CIEXBCOEEUTHKA-UHFFFAOYSA-N 477.901 4.196 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)C1 510806264 HXXKVKNGUKRMSC-IBGZPJMESA-N 471.536 4.351 0 40 JIAB COc1cccc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 643561302 DTZXWRUXTRQKEV-HHHXNRCGSA-N 450.579 4.181 0 40 JIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1c(C)nn(C)c1C)CCOCCO2 643572215 BNCUOMMEPQVALW-UHFFFAOYSA-N 461.606 4.307 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cccnc2)Cc2cc(F)c(F)cc21 643581261 HXXVRKDWCHAMSH-UHFFFAOYSA-N 458.553 4.249 0 40 JIAB O=C(Nc1cccc(O)c1)c1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc(O)c4)cc3C2=O)c1 1233570 JQTGWEDXSQAQFH-UHFFFAOYSA-N 493.475 4.403 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(O)c2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1954017 ZHKPPWPLUJHFBG-UHFFFAOYSA-N 461.905 4.384 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12 2308212 HCJFLHDWWMRCCW-UHFFFAOYSA-N 479.540 4.261 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 2801839 IVWOESWITRGALB-IBGZPJMESA-N 451.548 4.137 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)sc2c1CCCC2 3236521 VEIKFMNJBVHDLH-UHFFFAOYSA-N 453.545 4.279 0 40 JIAB O=C(COC(=O)COc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3247459 JSSMCSLJEXIZPT-UHFFFAOYSA-N 488.462 4.256 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCN(c2ccccc2Cl)CC1 3325991 ZXAFHISOYIDSMY-UHFFFAOYSA-N 482.433 4.130 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 3383352 INBFLAJOIPBVPS-UHFFFAOYSA-N 457.939 4.095 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nc2nc(C)cc(C)n2n1 3386900 RMLUQYFFKOGFHH-UHFFFAOYSA-N 473.605 4.439 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc(Br)cc2)ccc1NC(=O)C(C)C 5944582 WWMIVPYIHKWDPY-UHFFFAOYSA-N 450.358 4.179 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)nc1C 6599591 VTFWRCPZPYUGJX-SNVBAGLBSA-N 462.622 4.489 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCCC4)oc2c1 8612424 IIGNZOMDRDWNPQ-HNNXBMFYSA-N 466.559 4.203 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1 8831544 RUYPZFMHKBCFFP-YRNVUSSQSA-N 464.576 4.005 0 40 JIAB CN1CCc2c(OCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)cccc2C1=O 8855233 YMMHRANYIBCBQH-OAQYLSRUSA-N 463.534 4.272 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1 8872560 URPKNJQSVYWJJO-UHFFFAOYSA-N 457.577 4.375 0 40 JIAB Cc1cc(S(=O)(=O)NCCCCCCNS(=O)(=O)c2ccc(Cl)c(C)c2)ccc1Cl 8898216 GYFDURPJSWCTLD-UHFFFAOYSA-N 493.478 4.427 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccccc2F)cc1 9260330 GPJAFJQCZXKDQS-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 9285613 MYVQSUUVRNFWIP-UHFFFAOYSA-N 475.954 4.250 0 40 JIAB Cc1c([C@@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1C 9288492 GCIICAFUQVPPGA-MHZLTWQESA-N 467.525 4.077 0 40 JIAB CCOc1ccc(C(=O)c2c(N)c(C(=O)Nc3cc(OC)ccc3OC)c3ccccn23)cc1 9316782 CQMHWJNROIUCSI-UHFFFAOYSA-N 459.502 4.421 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(Cc3ccc(OC)c(OC)c3)c3nc4ccccc4nc23)cc1 9327629 SJWJTPUSGYFBAW-UHFFFAOYSA-N 497.555 4.171 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CC2)cc1 9349321 WBUXFUYWCFTANV-JOCHJYFZSA-N 497.642 4.263 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1 9460357 VQDBEWULQQZVQZ-OAQYLSRUSA-N 496.658 4.021 0 40 JIAB COc1cc(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc(Br)c1OCc1ccccc1 9614143 KIQRCVWDHLYIRR-OAQYLSRUSA-N 495.373 4.089 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1OC 9663505 IAINVENHEBDKIS-HNNXBMFYSA-N 493.372 4.007 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 9665034 VSQHTQPMLNXJGL-UHFFFAOYSA-N 478.998 4.317 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4cc(C)ccc4C)cc32)cc1 9739247 VHLATDVDSURCOR-UHFFFAOYSA-N 477.586 4.331 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1coc2cc3c(cc12)CCC3 9780582 XQGIYFLJICNQOQ-UHFFFAOYSA-N 468.575 4.286 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N[C@@H](C)c1ccccc1 9947230 NVNLXFQBJZNBTQ-OALUTQOASA-N 483.597 4.451 0 40 JIAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1 10023842 CDRFXHVSCBDJQJ-OAQYLSRUSA-N 497.979 4.462 0 40 JIAB COc1ccc(-n2c(SCc3ccc(C(N)=O)cc3)nnc2[C@H](C)N2CCCCC2)cc1 10398855 MDEITLAHPBSRTI-KRWDZBQOSA-N 451.596 4.214 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 10542216 UVUVWANAEHQAAQ-UHFFFAOYSA-N 462.571 4.035 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)N[C@H](C)c1cccs1 11444109 PYWPJKRTCKYRFP-OAHLLOKOSA-N 476.551 4.031 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12490338 IQMXRRFFOVRULA-QHCPKHFHSA-N 479.602 4.176 0 40 JIAB CCOC(=O)c1sc(NC(=O)COC(=O)CCSc2ccccc2)c(C(=O)OCC)c1C 12533244 QPCUHLDQMSPSMG-UHFFFAOYSA-N 479.576 4.074 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccc(Cl)cc1 12783999 DJEDKAYIVHNLHF-HNNXBMFYSA-N 472.950 4.038 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(Cc3ccc(F)cc3)C3CC3)CC2)c(C)c1 12797098 VULIFJXZKICWER-UHFFFAOYSA-N 458.599 4.343 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCCOc3cc(C)cc(C)c3)nc2c1 12801622 GQMXNQGAEXGUTQ-IBGZPJMESA-N 468.575 4.150 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)NCCCCOc2ccc(OCc3ccccc3)cc2)cc1 12825067 LIMSBRKOEKARLY-UHFFFAOYSA-N 453.560 4.258 0 40 JIAB O=S(=O)(c1cccc(Cl)c1Cl)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12901932 NLWXXSAGAGMRPS-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13500907 GCBBGQFRTJAXFH-GOTSBHOMSA-N 476.581 4.139 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13668896 QDMVNGGHCRAHBN-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 13670254 YIWMEGAQBLKVCK-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB CC[C@H](C(=O)NCCSCc1ccc(C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714317 BNIBOILCXOGBCW-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 14238973 KNQBTVIOVTVLQU-UHFFFAOYSA-N 456.589 4.388 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C)c(Cl)c4)cc3)nn12 14269122 FROQSOVEWCZWDC-UHFFFAOYSA-N 471.011 4.182 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccccc1NC(=O)c1ccc2[nH]c(=O)[nH]c2c1 14405226 YGRJVGWTKIDJNB-UHFFFAOYSA-N 466.501 4.163 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc3c(c2)OCCO3)cc1 15187642 OVNXAHRKQGMOJW-QHCPKHFHSA-N 472.497 4.001 0 40 JIAB CCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc5ccccc45)c3)nc2s1 15771700 QMVIZJVAGFFWDM-UHFFFAOYSA-N 484.537 4.476 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(Br)c4)cc3)nc2s1 15772069 TYMOUQFECOTICB-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB O=S(=O)(Nc1cc(Cl)ccc1N1CCOCC1)c1ccc(Br)cc1Cl 16095519 XOOZUHLVLOCWMK-UHFFFAOYSA-N 466.184 4.393 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc(OC)c1OC 16737609 CKKNFWSGHYWVLZ-YVLHZVERSA-N 496.463 4.406 0 40 JIAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4cc5ccccc5o4)nc32)cc1 16839210 VFORCBLXOMUIHD-UHFFFAOYSA-N 465.473 4.322 0 40 JIAB COc1ccc(NC(=O)c2ccccc2OCc2ccccc2Cl)cc1S(=O)(=O)N(C)C 18835506 BSLFUMAJSLOMAK-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1 19221861 GYWCSGMEBLADQG-RUZDIDTESA-N 485.636 4.106 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1sc2nc(C)cc(C)c2c1-n1cccc1 19295200 LYNCVYSTYHZTSR-UHFFFAOYSA-N 492.557 4.466 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CC(=O)c2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccccc1 19818560 HFXKIUXVAPUGDU-RPBOFIJWSA-N 467.525 4.343 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 20021973 QOGMSYUECSTOMG-IBGZPJMESA-N 480.586 4.011 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20041829 APQMLLLYBRRPDH-XMMPIXPASA-N 474.692 4.019 0 40 JIAB CCc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)s1 20605495 QUVXGNMESXBMDF-UHFFFAOYSA-N 452.623 4.281 0 40 JIAB CCNC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@]12C(=O)N(CCC(C)C)c1ccccc12 20636541 VGHQIDQCFOHCOM-HHHXNRCGSA-N 460.578 4.400 0 40 JIAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1 22533669 MWWRSRQNHOQMOW-UHFFFAOYSA-N 488.587 4.244 0 40 JIAB COc1ccc(CCS(=O)(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1 22767587 HVWLQGGHVIWWGG-DEOSSOPVSA-N 456.633 4.018 0 40 JIAB COc1ccccc1-c1nc(CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cs1 22912828 LHBRWCXHEANGSF-UHFFFAOYSA-N 450.608 4.192 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)c2cc(C)ccc2C)cc1S(=O)(=O)N1CCCC1 24063463 FZITWCONHQGLGQ-UHFFFAOYSA-N 458.580 4.088 0 40 JIAB Cc1cc(-c2ccccc2)nc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)n1 28031667 PRIRFRRIUAOTCM-LJQANCHMSA-N 455.605 4.205 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 32126197 NYGMLSGKAAZZHW-DHZHZOJOSA-N 486.410 4.414 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32574475 VFIWGBPJWYYDDJ-HXUWFJFHSA-N 450.564 4.193 0 40 JIAB Cc1nc2nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)nn2c(C)c1C 32936542 QUBPAZPXYXCCRF-INIZCTEOSA-N 452.565 4.174 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCC[C@H]3C)ccc2OC)cc1Cl 33028684 CSZSIFIPIOWJNO-CQSZACIVSA-N 482.986 4.181 0 40 JIAB C=Cc1ccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)N[C@@H](C)CC)cc4n3c2=O)cc1 35481578 DHYKHCLQSGFCEM-IBGZPJMESA-N 487.604 4.077 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccs2)CC1 35529695 IVKAGQCRCBBWRE-QHCPKHFHSA-N 465.600 4.160 0 40 JIAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c1 35804777 KEKPWUFWEMJLKP-QRLWHIHSSA-N 465.546 4.341 0 40 JIAB biogenic COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nnc(C)s3)nn1-c1ccccc1F)C2 36357987 TXGOINNIJAELSR-UHFFFAOYSA-N 451.483 4.012 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(C)c(C)c5)n4ccn3n2)cc1 38486993 JUSGQCXRONRZBD-UHFFFAOYSA-N 458.547 4.400 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(OC)cc1 38755480 HZWPRZYFUCYLLG-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB COc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)cc1 44166212 IPHPOXGMTKFJSC-UHFFFAOYSA-N 486.597 4.219 0 40 JIAB biogenic O=C(CC[C@@H]1NC(=O)c2ccccc2N=C1O)Nc1nc2ccc(OC(F)(F)F)cc2s1 44903335 RQCOQKYTAAGNIB-AWEZNQCLSA-N 464.425 4.314 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2N2CCN(C(=O)c3ccco3)CC2)cc1 44974602 UKCJQVVADYRYOI-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)o2)c1 48361869 QFPVRUHNAQOFGW-TZIWHRDSSA-N 466.607 4.137 0 40 JIAB O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccccc2)CC1 53057372 SDEFLOZFNIEWNL-UHFFFAOYSA-N 451.570 4.070 0 40 JIAB Cc1ccc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 59313178 OUXJMWLEMKRNJU-UHFFFAOYSA-N 456.593 4.075 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(CC(=O)Nc5cccc(F)c5)CC4)cc3)o2)cc1 62733104 JEYLSTFKNCWFAU-UHFFFAOYSA-N 499.546 4.248 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205092 CUCCBKDWHIKHOP-HSZRJFAPSA-N 451.954 4.300 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1 89775805 HMXJPBODKBQCBI-RPLLCQBOSA-N 477.649 4.211 0 40 JIAB CCCc1nn(-c2nc3ccccc3s2)c(O)c1[C@H]1CC(=O)N(CCc2ccccc2)C1=O 101983707 IMTVVRQIAXVVRY-QGZVFWFLSA-N 460.559 4.225 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(Cl)cc2)cc1OC 113937150 IUKPGNXRNMCEKN-UHFFFAOYSA-N 483.030 4.349 0 40 JIAB COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222699804 SZQRTFFDZGLHTN-NRFANRHFSA-N 465.015 4.397 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1C 222821371 UXYVPENHAFERPG-UHFFFAOYSA-N 486.375 4.093 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(C)c2)[C@@H](CC)C(=O)NC)c(Br)c1 223046416 SDCXKHOOURMASU-FQEVSTJZSA-N 461.400 4.252 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(OC)cc1 223225654 ZXISDQKLSUPDGS-AREMUKBSSA-N 460.574 4.159 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223544554 NRUOKBJIZRKOEZ-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc2c(c1)OCO2 224007315 MQXKVYIJVSRHSI-RPWUZVMVSA-N 455.543 4.232 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 224075844 XISLVGYWWBTYHP-OAHLLOKOSA-N 465.363 4.299 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)s1 224828675 MIOVZBOQFBLIKH-UHFFFAOYSA-N 462.622 4.426 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1NC(=O)C(C)C 224853128 UYLMFHJVIWURSH-UHFFFAOYSA-N 475.680 4.467 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)[nH]c2C)cc1Cl 225234361 PONOZWRNNZKNDM-VXKWHMMOSA-N 469.998 4.442 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226051557 ZOCQQUMNOXBEAV-UHFFFAOYSA-N 484.622 4.386 0 40 JIAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257289191 PXKYXCFNIRBXBV-VWLOTQADSA-N 492.950 4.169 0 40 JIAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCC[C@@H](Cc2cccc3ncccc23)C1 257316386 VFJQZYWCPXRBOJ-FQEVSTJZSA-N 463.603 4.260 0 40 JIAB Cc1cc(Nc2cccc([C@@H]3CCCN(C(=O)[C@H]4CCCCN4C(=O)OC(C)(C)C)C3)n2)[nH]n1 257323231 WJGHKQASZIPOAH-UYAOXDASSA-N 468.602 4.352 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)cc1C 408527477 DOTGYZMWMNZTLX-UHFFFAOYSA-N 472.014 4.101 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408585289 YMYTUERDJZGNDH-MRXNPFEDSA-N 456.951 4.185 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)ccc21 408628060 SJEKWYZZYMJYGQ-UHFFFAOYSA-N 463.559 4.422 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408650430 BDSQVHUCURXXOJ-GOSISDBHSA-N 454.482 4.063 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccc(F)cc1 409055136 CUJAAFULGTXQIB-VZGOGJKNSA-O 457.312 4.149 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 409126707 FOQGFFBPZOJRIS-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1=O 409200590 IRMXUYOZGHHUOH-OJSPLJLUSA-N 482.558 4.391 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)c2ccccc12 409205443 QLGZLMBDOQWMMH-WSDLNYQXSA-N 476.510 4.295 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 409359318 NANRTISGRFQNDZ-NSHDSACASA-N 482.368 4.483 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCCn1ccnc1 585271234 LVRLNRGGAZRAIN-NDEPHWFRSA-N 479.621 4.465 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2cccc(F)c2)CCO1 585283255 CQZVGFWZQGMPDA-MUUNZHRXSA-N 494.538 4.304 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccnc(N)c3)CC2)C1 643573982 VLMXONIPGREGHK-UHFFFAOYSA-N 464.654 4.650 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C(=O)Nc2ccccc2OC)c1C 778389 SGJDBEDIACHOFP-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc12 894325 XZYJOSFCFQLYGT-AREMUKBSSA-N 462.557 4.332 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 983603 ADOKNNMDXQJVNG-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1 1247337 UIEJWPAQFKAXFR-LJJBLSSYSA-N 489.984 4.429 0 40 JIAB CCOC(=O)[C@@](Nc1cc(Cl)ccc1Cl)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2050176 NAEQXUZONGEGGY-MRXNPFEDSA-N 471.284 4.206 0 40 JIAB CCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)c1 2264422 DYHBBBGVJBHSCD-UHFFFAOYSA-N 475.574 4.367 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)c(C)n1Cc1ccco1 2647913 IRHHXKXHXRXQHF-HSZRJFAPSA-N 484.350 4.159 0 40 JIAB CCCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)N[C@@H](C(=O)OC)c3ccccc3)nc21 3656469 DOGWUOJNJRAYEG-WOJBJXKFSA-N 477.590 4.291 0 40 JIAB CCCCNC(=S)N(CCc1cccc(C)c1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6149767 LFMFJUZNBKKBKS-UHFFFAOYSA-N 451.592 4.285 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 6243886 QJRCCTRTNZVGDZ-QFIPXVFZSA-N 464.543 4.066 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC(C)CC2)cc1 6301931 UEQQSDBYQJVEOK-RUZDIDTESA-N 472.593 4.010 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SC[C@@H]1CCCO1 8723577 GKPHOEFBYSQJOU-INIZCTEOSA-N 475.617 4.467 0 40 JIAB NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 8831332 LYZPUUJWUPJNES-UHFFFAOYSA-N 470.359 4.028 0 40 JIAB COc1ccc(NC(=O)[C@H](Sc2nnc(Cc3ccccc3F)n2N)c2ccccc2)cc1 8855914 QVBGASUEXAGGCQ-JOCHJYFZSA-N 463.538 4.203 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2cccc(Cl)c2)CC1 8904496 HLOAWMOLIAATNP-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCCCOC)CCCC4)cc(=O)c2c1 8917621 LIHKDNPZLHTYIP-UHFFFAOYSA-N 468.575 4.314 0 40 JIAB Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)c(C)c1 8922597 FOHUSRADOIFVHT-UHFFFAOYSA-N 490.585 4.350 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9127206 HBMQMCCJCDCCHG-RMKNXTFCSA-N 453.970 4.067 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1Br 9237770 MYFVVCUTTYLISZ-RBUKOAKNSA-N 488.411 4.372 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(OC)c(OC)c3)scc12 9381488 JANBZUBESLBDFU-UHFFFAOYSA-N 497.504 4.033 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(Sc4ccc(S(=O)(=O)N5CCCC5)cn4)o3)cc2C1 9469908 XTJUVAPBXFVFGN-ZDUSSCGKSA-N 462.622 4.254 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1 9856790 PDTOHQWCHXMLKD-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(OC)c2)c1 10059882 GUVRUQIGAVNLDX-UHFFFAOYSA-N 487.556 4.087 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCCCC3)n(-c3ccc(OC)cc3)c(=O)c12 10439235 NOLCEFVBDRVUEF-UHFFFAOYSA-N 457.621 4.431 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 10440537 TVFYIIGYDJHPLC-FQEVSTJZSA-N 498.580 4.022 0 40 JIAB CCOc1ccccc1N(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccccc1 10449695 INCRGOAMLAWFSX-LJQANCHMSA-N 450.560 4.258 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 10543407 UJHJMPWXQNAGAR-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB Cc1ccccc1CNC(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121145 NZFXZIGEEHEIGW-UHFFFAOYSA-N 471.376 4.250 0 40 JIAB Cc1c(C(=O)Nc2ccc(-n3cnnn3)cc2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 11692869 FBYJUJODUBVUTI-UHFFFAOYSA-N 497.906 4.265 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)N1CCc2sccc2C1 12214549 FFIOCPIDGRBOKP-UHFFFAOYSA-N 492.972 4.406 0 40 JIAB Cc1cccc(Cn2nc(C)cc2NC(=O)CCCn2nc(C)c(I)c2C)c1 12462771 KSDZLFPDZRPSFD-UHFFFAOYSA-N 491.377 4.385 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C(=O)c5nccn5C)cc4)CC3)c2c1C 12551872 UUXWORZICFXKHA-UHFFFAOYSA-N 474.590 4.128 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1 12637950 YMYYIIHRHRYWJB-UHFFFAOYSA-N 475.501 4.320 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1nnc(-c2ccc(C(C)C)cc2)n1 12794499 XYEJHVHCNVKIHJ-UHFFFAOYSA-N 463.460 4.146 0 40 JIAB CCOC(=O)c1cc(Cl)c(OCC(=O)Nc2ccc3c(c2)CCN3C(C)=O)c(Cl)c1 12983002 LXUZODNYMWCRIW-UHFFFAOYSA-N 451.306 4.097 0 40 JIAB C[C@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 13016336 SCPQQFROHYRDEE-BETUJISGSA-N 455.411 4.296 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N3CCN(c4ccccc4)CC3)c2c1C 13038221 NBYRSPFHCZBPSM-UHFFFAOYSA-N 479.650 4.489 0 40 JIAB CCN(CC(=O)Nc1ccc(C(=O)OC(C)C)cc1)CC(=O)Nc1cc(Cl)ccc1Cl 13041265 LJPKAELADQRHRC-UHFFFAOYSA-N 466.365 4.458 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc2cc(C)c3ccccc3n12 13135288 WHUIVYGGPQVXGX-UHFFFAOYSA-N 470.576 4.480 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 13646676 HZDNTCYMSLTNGU-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(CC)cc3)n2CC)cc1 13842264 MSNSQKRIXSLJIJ-UHFFFAOYSA-N 468.579 4.347 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCc1cc(Cl)c2c(c1)OCCCO2 14070214 XRKWOUVIYNPKHV-UHFFFAOYSA-N 487.990 4.318 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc12 14113300 AEQZYCUGTYMYRL-FQEVSTJZSA-N 464.978 4.160 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1c1ccc(OC)cc1 14201749 PKLSMFQOAQBJPW-ZEQKJWHPSA-N 490.604 4.212 0 40 JIAB O=C(NCCc1cccs1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14629544 GLTTXVOACWYOIM-UHFFFAOYSA-N 480.961 4.180 0 40 JIAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1O[C@@H](C)C(=O)N(C)C 15248791 IYYFXIVWZIWGRB-BXKMTCNYSA-N 463.534 4.301 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 16142209 LRFYMCMYDZIDAZ-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1OC 16960032 FVURROFLUKUZGC-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1 20009517 HNJQEYVSLXNLBN-FQEVSTJZSA-N 458.967 4.185 0 40 JIAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1 20458026 RDHLEUGDYYXDFZ-UHFFFAOYSA-N 488.587 4.244 0 40 JIAB Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1 20734209 HLRPWSXKOYBZNE-AREMUKBSSA-N 474.561 4.295 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1OC 22429441 ZZNKUYXNIVIJDN-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 22515608 DYEOPULTLPLVNX-VWLOTQADSA-N 452.576 4.066 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccccc2-n2ccnc2C)cc1 22527258 XHCOTTRGLFZEOA-UHFFFAOYSA-N 474.586 4.244 0 40 JIAB CCN(CC)CCn1c(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)nc2ccccc21 22579143 KZKOSMTWQRAZIS-UHFFFAOYSA-N 467.524 4.488 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cs1 23053445 OFBFTLADLWHPIA-UHFFFAOYSA-N 469.632 4.266 0 40 JIAB COc1ccc(NC(C)=O)cc1S(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 23399470 AZWKGTLZJHQCPC-UHFFFAOYSA-N 454.508 4.098 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)s1 25777971 ZNTXVTIVESLERI-UHFFFAOYSA-N 454.617 4.112 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 32875631 LJVNRSJFXWHVAE-UHFFFAOYSA-N 481.357 4.264 0 40 JIAB CC(C)C(=O)Nc1cccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 32909684 OSHXNUMCDLEADL-RUZDIDTESA-N 473.573 4.435 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)cccc2c1=O 40146340 VGZRQDUKAMZZPB-MHZLTWQESA-N 467.481 4.075 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)cc1 57488299 QVDFZWXCTAPIIE-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(NC4CCCCC4)cc3)CC2=O)cc1OC 58166150 VVGBSSCFRCPIEH-FQEVSTJZSA-N 465.594 4.478 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 59294112 LRXNJBHXDRQNPD-UHFFFAOYSA-N 465.594 4.290 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc(NC(C)=O)cc4)nccn3n2)cc1 67290547 JMQONKYGZVBDGN-UHFFFAOYSA-N 461.547 4.484 0 40 JIAB Cc1nc(-c2nc(C(=O)NCCc3ccncc3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155204 QMDRJRGPLJXVEJ-UHFFFAOYSA-N 472.499 4.200 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1OC 108897499 WLIASRLROWGXHZ-MXTNKPTQSA-N 458.580 4.059 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)CC1 169301218 DBWUIZGNBARRLJ-XOHDDIDWSA-N 481.596 4.223 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 216474384 RWEXRZPDYZJQRD-QGZVFWFLSA-N 486.565 4.300 0 40 JIAB CCc1ccc([C@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218669012 GMTRVODRYXTSLQ-JTAQYXEDSA-N 465.015 4.064 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)s2)cc1 223089308 CMYDLQDYSUFGIU-UHFFFAOYSA-N 465.000 4.352 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223343265 XKMSFBHGJWCCGL-ZDUSSCGKSA-N 467.013 4.014 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1 223720000 LBTOUCGMRCAHDK-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1 223827653 HELFIBCBBVCWOY-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1ccc(OCCNC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)cc1Cl 224180871 DIYQHUFSACMYRE-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cccc(C(F)(F)F)c1 224389922 UBIQFQFFZUXTKF-UHFFFAOYSA-N 470.513 4.460 0 40 JIAB CN(c1ccccc1C(=O)NCc1cccc(CN2CCCC2)c1)S(=O)(=O)c1ccccc1 224605503 OVPARBOJYDLWEG-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 224880024 HZVMRIOQQHVTOC-UHFFFAOYSA-N 456.486 4.074 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1C 225261238 PVFMMPPKIVDCIL-CLJLJLNGSA-N 498.612 4.338 0 40 JIAB COc1ccc(-c2noc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2[C@H](C)O)cc1 225429091 XBPQTWBKHYVOHY-HNNXBMFYSA-N 475.467 4.385 0 40 JIAB biogenic,in-vitro O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2nccn3cccc23)C1 257208620 BMWRETGUQWXWDW-NRFANRHFSA-N 459.521 4.384 0 40 JIAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1 257227028 FNIJTCTUVMDIBZ-FQEVSTJZSA-N 498.509 4.013 0 40 JIAB Cc1ccccc1CC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257227796 FQXXWSCUCITUMC-UHFFFAOYSA-N 498.067 4.043 0 40 JIAB Cc1cncc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 257274547 NLNCQDQKCPWFJO-VWLOTQADSA-N 458.002 4.096 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)c1ccc(OCc2cccc(F)c2)cc1 257302375 SCRARGCOCRRFAA-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]43)[C@@H]21 257372932 LPSNVXYIFHFTSR-VVVRLKSXSA-N 488.034 4.133 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408642889 FJZOKUBYHYBJFR-RIDVTSBRSA-N 483.351 4.429 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408661275 MHUKYSACCPUXNW-OHOGDBNVSA-N 466.921 4.146 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408662173 MSMCTNREIXOJJM-NMNYSWNBSA-N 492.959 4.309 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=C[C@@H](C)[C@H]2C1=O 408665896 ZQHXRTMMXAIAQI-QMKUDKLTSA-N 450.922 4.166 0 40 JIAB O=C(O)CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCC3)cc2s1 408748990 DGCAKZZWBQRYER-UHFFFAOYSA-N 455.561 4.351 0 40 JIAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)cc1OCC 409056553 HAPCTSPKNXYRFG-ZHZULCJRSA-N 468.575 4.194 0 40 JIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C1=O)OCO2 409107522 WQGXWXZWFYQFOY-DJKKODMXSA-N 454.504 4.106 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409125194 DIOJTJBWOVBARC-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1 409329247 CSXPVHKJGWWJOB-LICLKQGHSA-N 475.320 4.049 0 40 JIAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCCc3ccccc3)c2C1 643570951 NNOGEEFWURPMBB-UHFFFAOYSA-N 465.638 4.186 0 40 JIAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)C1 1848355756 DNLKAQHRGDNFSH-MHZLTWQESA-N 461.537 4.062 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Br 1311960 DVQFYAWOFHFTJV-UHFFFAOYSA-N 474.399 4.405 0 40 JIAB CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(OC)c2)C1=O 1362320 HHWYHYCIPIPFDJ-DEOSSOPVSA-N 459.546 4.132 0 40 JIAB CCCCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 3304206 XMJZWTUSEPGELL-UHFFFAOYSA-N 477.538 4.202 0 40 JIAB O=C(COc1c(Br)cc(Br)c2cccnc12)NCCc1ccccc1 8735377 ZLQDXTCJPMKXPQ-UHFFFAOYSA-N 464.157 4.498 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 8778897 NKOIMIAUFLPEAX-UHFFFAOYSA-N 450.894 4.392 0 40 JIAB COc1ccc([C@@H]2CN3C(=O)CN(Cc4ccccc4OC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789167 IKZLMYGMULQBHO-JHOBJCJYSA-N 495.579 4.417 0 40 JIAB biogenic O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1 8855214 ZZYZDNGAVFFXQF-UHFFFAOYSA-N 499.350 4.436 0 40 JIAB aggregator O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NCc1ccc(F)cc1 8860313 LJJCFIGQNLHAOZ-UHFFFAOYSA-N 458.518 4.415 0 40 JIAB C[C@H](NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 8942991 QOFMIKVEUIUJNJ-KRWDZBQOSA-N 495.004 4.260 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)cc2NC1=O 9127771 TZABOVPGLAWAFI-OAGGEKHMSA-N 473.620 4.038 0 40 JIAB CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 9223594 TVTBNUBKYPVJTQ-XMMPIXPASA-N 467.525 4.428 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccccc2)cc1 9238457 GJAXJCJRWKSWMP-XZOQPEGZSA-N 471.586 4.419 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccccc2)cc1 9238874 PMDVKGRKFSXGRM-FCHUYYIVSA-N 457.559 4.029 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)ccn3n2)cc1 9321186 PKKADQKTZPYEQZ-UHFFFAOYSA-N 481.350 4.271 0 40 JIAB Cc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1 9353246 DRAATMVABMNQNA-UHFFFAOYSA-N 451.486 4.123 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(NC(=O)c2cccs2)cc1 9411938 BLCODLCAICHYBZ-UHFFFAOYSA-N 496.548 4.141 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)C1=O 9481682 ZLIGPNCRQSCZCN-DHLKQENFSA-N 479.627 4.227 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)ccc2OC)cc1 9511945 VJQYRHZHRQHVGW-WLRTZDKTSA-N 496.541 4.275 0 40 JIAB O=C1CCc2cc(C(=O)CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)ccc2N1 9516492 OOQUKPSQNTYTID-UHFFFAOYSA-N 467.982 4.381 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1S(=O)(=O)NC1CC1 9532622 VAVOBFDLRQKIPN-KRWDZBQOSA-N 450.560 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1C 9569300 IHWUSVCEQUISQE-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 9662238 QPIAALBRLDDQQW-TUFGIGEDSA-N 489.465 4.329 0 40 JIAB CCCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)CC1 9725790 KJTDTPIGEMCWPC-UHFFFAOYSA-N 467.635 4.386 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccc(Cl)cc4)cc32)cc1 9739111 KWJDXXYGVTWNQX-UHFFFAOYSA-N 483.977 4.367 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(Cl)c2)cc1 9974148 FIUSSOCZKATDJS-VXKWHMMOSA-N 495.915 4.431 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C 10041249 AKNYOZPBYBWGCC-OAQYLSRUSA-N 460.486 4.022 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 10294583 RCLPHNOHZPHYNT-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Br)cc3)n2)cc1OC 10537192 VUGALGGYSJQYDZ-UHFFFAOYSA-N 496.383 4.116 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(Cl)cc2C)cc1 10540502 FOVFPIKNBCOKCQ-UHFFFAOYSA-N 492.085 4.390 0 40 JIAB CC[C@@H](C)N(C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 11397682 LMPKEAFVLDCIHW-CTNGQTDRSA-N 494.613 4.181 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4ccc(Cl)s4)ccc1c23 12466086 SWDKTIKEXIYERG-KRWDZBQOSA-N 490.006 4.327 0 40 JIAB CCN(Cc1ccccc1)C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 12597887 LSCCQPMDHZIBDS-UHFFFAOYSA-N 483.597 4.233 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3C(=O)NC3CCCC3)o2)c1 12673410 GSIFBYAFQHLNAL-UHFFFAOYSA-N 466.563 4.360 0 40 JIAB COCCn1c(SCC(=O)N2CCCC2)nnc1-c1cc2c(C)nn(-c3ccccc3)c2s1 12714922 AAHPJOTZTZEHQX-UHFFFAOYSA-N 482.635 4.015 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCC(=O)c1ccc(Cl)cc1 12750820 MLFKOWOTRQYHOQ-UHFFFAOYSA-N 451.748 4.471 0 40 JIAB COc1ccc(-c2nc(COC(=O)[C@]34CCC(=O)N3c3ccccc3S4)cs2)c(OC)c1 12886797 UFGCDYYKUKZLTO-HSZRJFAPSA-N 468.556 4.500 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 12888509 KYNCVQJNDCGRKD-PEGZGNFISA-N 479.646 4.443 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@@H](C)Sc4ccccc43)CC2)cc1 12928155 JZKAPJBWCABZAM-QGZVFWFLSA-N 460.621 4.013 0 40 JIAB CCCOc1ccc(OCCSCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1 13019311 NZCPDBIQGGDLGX-UHFFFAOYSA-N 469.607 4.414 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1 13120773 XLHXOSVZESZTJP-UHFFFAOYSA-N 454.530 4.098 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(c3cccc(C)c3C)CC2)cc1 13504977 YQLMAJBIHODEHL-NDEPHWFRSA-N 498.631 4.267 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1ccco1 13507568 OCJCRMTYIHSCKP-HSZRJFAPSA-N 483.952 4.479 0 40 JIAB CSc1nc(N(C[C@H](C)O)C[C@@H](C)O)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 13803575 JYLPYRRWVQAJKM-BETUJISGSA-N 470.620 4.278 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)C1=O 14021300 OKEMEKYUYMJNQF-SANMLTNESA-N 487.585 4.265 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3c(C)cc(C)cc3o2)[C@H]2CCS(=O)(=O)C2)cc1 15831249 FXWUOKNGOYZPRV-FQEVSTJZSA-N 483.586 4.028 0 40 JIAB Cc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)Nc1ccc(I)cc1 15897896 VLCCHEJKOIUYNH-UHFFFAOYSA-N 470.332 4.139 0 40 JIAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1 15922152 MCAYFWLNBVSAOQ-QHCPKHFHSA-N 470.978 4.493 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)nc4ccccc34)CC2)cc1 15929732 BGGOGLVXRQUILS-UHFFFAOYSA-N 487.581 4.057 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 15951330 MIQRRVAJXSQNSH-IYBDPMFKSA-N 484.574 4.029 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 16001161 OCHUQYGNBIWJET-AFXVXQJMSA-N 456.523 4.155 0 40 JIAB CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(OC)c(Cc3ccccc3)c2)c1 16274353 QCFAILRZOZPDQE-UHFFFAOYSA-N 489.391 4.209 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 16292392 ZSSIUMNWRIPRTJ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Br)cc2Cl)CC1 16681592 WBFNVJDRLCQMNE-UHFFFAOYSA-N 481.847 4.371 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)Nc1ccccc1 20574139 QLLPOYRTJVQWIQ-XMMPIXPASA-N 463.946 4.258 0 40 JIAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)CN(C)C1CCN(C)CC1 21548927 YWCWVVQCIMGSAG-UHFFFAOYSA-N 450.004 4.210 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2s1 21633319 HJIJBYFQXMGUPP-UHFFFAOYSA-N 483.933 4.092 0 40 JIAB O=C(c1ccc(Br)o1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1 21687434 NIXAXFQSBBBTIK-UHFFFAOYSA-N 450.333 4.263 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 22069699 ZCEWYSSORSCNNJ-JOCHJYFZSA-N 498.656 4.213 0 40 JIAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 22252039 ZJMIUWDSTYJEMJ-UHFFFAOYSA-N 484.574 4.321 0 40 JIAB COc1cc(C(=O)NCCC2=CCCCC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253258 CNISZWGCNDZYKJ-UHFFFAOYSA-N 472.607 4.290 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1 28684883 MYLQMZYXYPOQBS-GFCCVEGCSA-N 481.548 4.020 0 40 JIAB CSc1ccccc1NC(=O)CN(C)CCC(=O)Nc1ccc(Br)cc1F 31039945 NSCIQEWTRLSTHJ-UHFFFAOYSA-N 454.365 4.209 0 40 JIAB Cc1cccnc1-n1c(SCC(=O)N(Cc2ccco2)CC(F)(F)F)nc2ccccc2c1=O 32572563 DCVXLAMZTPSVCD-UHFFFAOYSA-N 488.491 4.365 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3cccs3)n2)cc1 32616095 DJSAOXBDRLKHQK-SFHVURJKSA-N 480.615 4.066 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640514 IFBMXPOEWRNTTK-WMZOPIPTSA-N 487.430 4.286 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1ccc(-c2nc3ccccc3s2)o1 32971068 OLKQFXOLPXKKDI-UHFFFAOYSA-N 466.544 4.279 0 40 JIAB COc1cc(Cn2nc(-c3ccc(F)cc3)c3sc(N4CCCC4)nc3c2=O)cc(OC)c1 35590675 WDVKHDPWFZCLGD-UHFFFAOYSA-N 466.538 4.325 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)[C@@H]1c1ccccc1 36356922 DDGCTJHKLUGKNW-YADHBBJMSA-N 491.594 4.249 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 38488529 JMAXMHWIZJUQSH-UHFFFAOYSA-N 471.476 4.304 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57640711 GQCGWNFVIOHZSH-GMAHTHKFSA-N 450.587 4.070 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc2c1 57712544 MZDKVNSIEXKZJH-UHFFFAOYSA-N 456.546 4.312 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 60035052 HLMIUGPOFJZXAR-QGZVFWFLSA-N 467.875 4.082 0 40 JIAB O=C(Nc1ccccc1N1CCN(CCc2ccncc2)CC1)c1ccc(OC[C@H]2CCCO2)cc1 62630752 PNMZGDWUAZPVQN-AREMUKBSSA-N 486.616 4.256 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)N1CCCc2ccccc21 67291951 KGWDXOUOKBGVRJ-UHFFFAOYSA-N 479.536 4.132 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c(OC)c1 67689524 YFYGZEYQRVFRHH-UHFFFAOYSA-N 481.599 4.449 0 40 JIAB CCCSc1nc2ccccc2n1CN1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 89960407 TVXNHFJUDBKYQF-UHFFFAOYSA-N 458.653 4.119 0 40 JIAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccn3)c3ccc(C(=O)NCc4ccc(F)cc4)cc32)n1 96156409 MJODOJUUMNSLQR-JOCHJYFZSA-N 484.535 4.115 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2[nH]cc3c(=O)n(-c4ccc(C)c(C)c4)nc-3c2c1 101282090 QCCXENTUDKFGAI-UHFFFAOYSA-N 452.514 4.374 0 40 JIAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c2=O)CC1 101363868 IIKSPZGJTMRCLP-KMRXNPHXSA-N 481.637 4.077 0 40 JIAB COc1ccc(CN(C[C@H](C)O)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC 105373464 BEGSCXDXADKEKJ-JABKAWBMSA-N 457.611 4.201 0 40 JIAB biogenic CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118926945 WGNIKHUCDAWZRV-XTZJLTRESA-N 476.610 4.107 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3ccsc3c2=O)cc1 206592635 LJRTZSFMGFLFGS-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222546413 HFGXTMVUHWLORB-CVDCTZTESA-N 470.610 4.367 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223179506 ZDOROUCFZZNOJJ-KRWDZBQOSA-N 462.974 4.070 0 40 JIAB Cc1ccccc1N(CCCC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 223291453 WXKHEBLHVMPICA-UHFFFAOYSA-N 473.035 4.383 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NC(C)(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 223537590 CZXLAOZKZZODPQ-UHFFFAOYSA-N 466.603 4.336 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3cc(C)ccc3C)cc2)S(C)(=O)=O)c1 224007076 YYOTZHOCAHKPQK-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CC(C)Sc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 224133942 PBFNAWPNPMOZDS-SECBINFHSA-N 469.441 4.139 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224177441 OBSZOIDWYQVZAV-IBGZPJMESA-N 489.421 4.050 0 40 JIAB CC(C)NC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1 225889276 HKFZEGPBJVHEKV-UHFFFAOYSA-N 458.635 4.297 0 40 JIAB COc1cc(C(=O)O)cc(I)c1OCc1cccc(Br)c1 226326377 QDNVQYAQBSZIMA-UHFFFAOYSA-N 463.065 4.340 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2ccc(-c3cnn(C)c3)nc2)n1 257278773 ODPWQKXZFBFMSX-QHCPKHFHSA-N 471.540 4.122 0 40 JIAB COC[C@@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 408563774 PITVLSQXFRIHMT-HXUWFJFHSA-N 468.575 4.134 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(Cl)c2)C1 408593895 QMYNKBSGKFSFDX-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 408597655 ZWRBQAZEBLFLRG-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccccc1 408635405 APHIUVACUBNYNZ-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1)Nc1ccc(Br)cc1Cl 408644939 JBLSWKGFHOOXCZ-UHFFFAOYSA-N 479.636 4.399 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)CC1=O 408646897 RAPUSYYVXXPKTB-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 409060667 SMKACECABMCMSC-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409122975 CWFYLMRODOMBLO-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 409149934 WBBUVAYIOHGLFG-KRWDZBQOSA-N 456.589 4.466 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O 409255085 ZDHNGXCFSIWWNI-BUVRLJJBSA-N 473.504 4.499 0 40 JIAB Cc1nccc(C(=O)N2CCC3(CCCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)n1 643558663 SVVPVWNPRHCNJH-UHFFFAOYSA-N 471.001 4.434 0 40 JIAB CCN1CCCCCCN(C(=O)COC)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582845 BZMBQQLXGDRJFS-QHCPKHFHSA-N 452.595 4.188 0 40 JIAB C[C@@H](Cn1cc(Cl)cn1)C(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2=O)CC1 643587510 GLMGMZPDWJVOIB-FQEVSTJZSA-N 487.044 4.045 0 40 JIAB CC(C)Oc1ccc(CN(CC(=O)O)C(=O)c2cccc(-n3nc(C(F)(F)F)cc3O)c2)cc1 2037872808 WQUSOUDUQCOLQL-UHFFFAOYSA-N 477.439 4.111 0 40 JIAB CCOC(=O)[C@@H](C)Oc1cc(O[C@H](C)C(=O)OCC)c2c(=O)cc(-c3ccccc3)oc2c1 829484 CSPOYJOHOGVMGD-HZPDHXFCSA-N 454.475 4.121 0 40 JIAB biogenic COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2ccccc2OC)C(C)C)cc1 846207 LUJKCPYKMNNEGG-XMMPIXPASA-N 475.545 4.349 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 2064104 AWFSQRGYRDEXCB-DLBLZJNESA-N 488.540 4.197 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c(OC)c1 2104948 QMPLYLVKBVFWIO-HOFKKMOUSA-N 473.573 4.203 0 40 JIAB biogenic CC1(C)SC(=S)N(Cc2ccc(F)cc2)[C@H]1n1oc(=O)n(-c2cccc(Cl)c2)c1=O 2350958 HADGFSAVVTXLHM-INIZCTEOSA-N 465.959 4.196 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccs2)cc1 2444541 QIKFFADORFWJDT-UHFFFAOYSA-N 466.544 4.433 0 40 JIAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)C(=O)NCc1ccco1 3363549 DAIBOLJVMLKAJO-KKSFZXQISA-N 462.531 4.170 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)CNC(=O)c3ccc(Cl)cc3Cl)cc(=O)oc2c1 3366118 YPDQLYLHNYXGIH-UHFFFAOYSA-N 493.299 4.141 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc32)cc1 3443914 DJQQRNUZSRIUSY-UHFFFAOYSA-N 459.531 4.325 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)n2Cc2ccco2)c1 8726176 MVKHDAUCBRSVFF-UHFFFAOYSA-N 491.592 4.475 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c2c[nH]c3ccccc23)cc1 9128911 JGUCUSGHJWDWAV-DEOSSOPVSA-N 490.629 4.046 0 40 JIAB O=C(CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC1CCCC1 9144484 WGJANFYOACUYCC-UHFFFAOYSA-N 459.370 4.382 0 40 JIAB O=C(CCCCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc(Cl)cc1Cl 9184201 ZUSHNJRTHXWIMC-UHFFFAOYSA-N 463.365 4.338 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=S)NC(=O)c3ccco3)c2)c1 9373400 MMEIKTBISRTEJI-UHFFFAOYSA-N 494.392 4.278 0 40 JIAB Cc1ccc(NC(=O)CSCCOc2ccc(F)cc2)cc1S(=O)(=O)N1CCCCC1 9376763 ZQVVVWUVBWPLAK-UHFFFAOYSA-N 466.600 4.059 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@@H]1CC(=O)N(Cc3ccccc3)C1)CC2 9460072 JLRKUAHIWRSRGQ-IBVKSMDESA-N 476.598 4.288 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1 9492704 XPYNUNXETUDBQI-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 9584252 ARUHLZDDGOUNGA-UHFFFAOYSA-N 493.585 4.046 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)Nc1ccccc1 9666219 UINDBRPQUMWQBT-UHFFFAOYSA-N 450.450 4.436 0 40 JIAB CCOc1cc2c(cc1OCC)CN(c1cnn(-c3nc4ccccc4[nH]3)c(=O)c1Cl)CC2 9728560 WPNKYKPBEYWUPB-UHFFFAOYSA-N 465.941 4.122 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1-n1cccc1 9738301 AVYREWPAVMNMKW-UHFFFAOYSA-N 453.568 4.346 0 40 JIAB CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cc(Cl)ccc2C)c(=O)n3Cc2ccc(F)cc2)C1 9830549 OFZUWJTYHNTWAK-UHFFFAOYSA-N 497.979 4.268 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9846724 BQGPSOWXDMZGOJ-UHFFFAOYSA-N 477.586 4.006 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9882093 UGEMKZCJTNNZOY-NTCAYCPXSA-N 472.954 4.041 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)n2)cc1Cl 9941963 UYCUNABTMJPOBO-UHFFFAOYSA-N 460.968 4.499 0 40 JIAB CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10226054 BLMFZSFQLGJQEK-UHFFFAOYSA-N 468.483 4.171 0 40 JIAB Cc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc(S(=O)(=O)N2CCC(C)CC2)c1C 10446278 JQNNEVZZRXRZFY-UHFFFAOYSA-N 497.661 4.215 0 40 JIAB COc1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc(OC)c1OCc1ccccc1 10455400 CXVURRQFAGVIBR-UHFFFAOYSA-N 460.530 4.340 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)CCc3ncc(-c4ccc(F)cc4F)o3)sc2c1 11326723 LUBCXTSGWRHDGR-UHFFFAOYSA-N 463.487 4.204 0 40 JIAB COC(=O)c1ccc(NC(=O)c2nnn(-c3ccc4noc(-c5ccccc5)c4c3)c2C)cc1 12274459 VOSMCZMXSUKSET-UHFFFAOYSA-N 453.458 4.423 0 40 JIAB C[C@@H](Nc1nc(N2CCN(C(=O)c3ccccc3O)CC2)nc2ccccc12)c1ccccc1 12401949 NWBSMLNTDZLJPY-LJQANCHMSA-N 453.546 4.471 0 40 JIAB O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)NCCc1c[nH]c2ccc(Cl)cc12 12407404 IUTONMIBMBKPEO-UHFFFAOYSA-N 477.977 4.310 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc3)c(=S)[nH]c2c1 12414121 ZBSDGVCWSUJXLC-CKJXQJPGSA-N 479.602 4.448 0 40 JIAB O=C(CSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1)NCC1CCCCC1 12554240 BTAQOYUKWNJAFG-UHFFFAOYSA-N 451.636 4.438 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 12729832 FYUVHEWOLFDPBN-QHCPKHFHSA-N 486.634 4.085 0 40 JIAB Cc1sc2nc(SCC(=O)NC(=O)NCCC(C)C)n(C3CCCC3)c(=O)c2c1C 12747778 NLHBRXZWOZDFIL-UHFFFAOYSA-N 450.630 4.154 0 40 JIAB Cc1ccc([C@H](NCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2cccs2)cc1 12905765 RFNHONDNTOGJSW-NDEPHWFRSA-N 490.673 4.135 0 40 JIAB Cc1cccc(NC(=O)CN(C)C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1C 12939761 CSDRITUDDXIZHV-GOSISDBHSA-N 465.497 4.222 0 40 JIAB CC[C@@H](C)c1ccc(N2C(=S)N[C@H](c3ccc(OC)c(O)c3)C(C(=O)N3CCOCC3)=C2C)cc1 13056582 RAZMFLPTFKPVFC-CRICUBBOSA-N 495.645 4.483 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12 13085779 BPPDONYENCNCQB-CALCHBBNSA-N 494.596 4.343 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2C)cc1 13501763 KUYTVGSKHIGEAD-DEOSSOPVSA-N 494.617 4.478 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(NCc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 13521926 KTWNBKQPDZIOEL-NYRSABAFSA-N 471.941 4.008 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 13672586 YFKLQVQFEXBBCG-UHFFFAOYSA-N 466.603 4.414 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13677753 GNQXKBONPIEZLA-HNNXBMFYSA-N 471.406 4.491 0 40 JIAB COC[C@H](C)n1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nc2ccccc2c1=O 14124235 YHQMRHMGGQNJFM-OYHNWAKOSA-N 473.595 4.109 0 40 JIAB Cc1oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc2c(=O)c1Oc1ccccc1 15954082 ZULAYDAUCPJFTB-WINIVTDRSA-N 463.530 4.426 0 40 JIAB biogenic C[C@H]1COC[C@@H](C)N1c1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccs2)n1 16609697 BRNXVBOZYQMZJN-OKILXGFUSA-N 453.959 4.115 0 40 JIAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4ccc(C)c(F)c4)c3=O)n2)cc1 16840392 XGESJUGGTPDNPY-UHFFFAOYSA-N 462.481 4.277 0 40 JIAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2n1-c1ccccc1 17702627 UFPHKAZRUJVSGX-UHFFFAOYSA-N 468.513 4.256 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]1C=C2 18044213 ABRSXJXOKZLPEM-AWTIUKJOSA-N 492.531 4.193 0 40 JIAB O=C(Cc1csc(-c2cccs2)n1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948611 WAUFVIVPZSNNLC-UHFFFAOYSA-N 453.545 4.271 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c1 20573872 OEYJYIPCAOVNAH-SANMLTNESA-N 457.555 4.222 0 40 JIAB Cc1cc(C)nc(SC2=C(N[C@@H](C)c3ccccc3)C(=O)N(CCc3ccccc3)C2=O)n1 21577285 AWJAPCIVOMYELP-IBGZPJMESA-N 458.587 4.359 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1C 22268568 UJDVLGSVWFOVSE-XMMPIXPASA-N 480.586 4.125 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 22712004 OUTHTFHXZPBHQQ-GFCCVEGCSA-N 475.636 4.142 0 40 JIAB O=C([C@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1)N1CCN(CCc2ccccc2)CC1 23142802 LAFAVXFNINKKDP-DEOSSOPVSA-N 490.051 4.400 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1 27017486 DFZMSTNEGXQNGC-JYFCICGUSA-N 455.514 4.481 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)cc1OC 27752872 ZBKSMVWTUAGMIU-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 31903625 FSVNPIBNQRZFDT-IFMALSPDSA-N 471.557 4.314 0 40 JIAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)n1nnc(-c2ccc(Br)cc2)n1 32572445 SJYJJMJMNLYYSF-JTQLQIEISA-N 456.222 4.201 0 40 JIAB O=C(NCc1ccccc1OC(F)(F)F)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12 32802276 COUAGZGUGMGPGX-UHFFFAOYSA-N 467.757 4.300 0 40 JIAB CCc1ccc2c(COC(=O)[C@H]3CC(=O)N(c4cc(Cl)c(OC)cc4OC)C3)cc(=O)oc2c1 32954524 ULJLDFHGWDNXCB-HNNXBMFYSA-N 485.920 4.122 0 40 JIAB CC1CCN([C@@H](CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)c2cccs2)CC1 32983105 UVFSUZUWGYUKHX-QFIPXVFZSA-N 464.635 4.387 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCSc3ccccc32)cc1 32997927 UDDVVKDMNOEXEE-UHFFFAOYSA-N 454.573 4.273 0 40 JIAB O=C(COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1)Nc1ccccc1C(F)(F)F 33556848 RLKQESOBKKIBSK-CPNJWEJPSA-N 483.406 4.132 0 40 JIAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 38772285 GUQBNFNNFVDANQ-UHFFFAOYSA-N 485.046 4.458 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1ccc(CN2CCCC2)cc1)S(=O)(=O)c1ccccc1 44857228 RAAMVWGHQFZHDT-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCN(C4CCCCC4)CC3)nc2c1 49006451 UMPQGXADXNUDAQ-UHFFFAOYSA-N 478.568 4.075 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1 57328025 OWVVHSDIGQQYQZ-QPJJXVBHSA-N 494.400 4.143 0 40 JIAB CCCCn1c(=O)c2sccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 57427174 RTTAYHZDIGXMLN-UHFFFAOYSA-N 459.877 4.336 0 40 JIAB CC[C@@H](CNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)c1ccccc1 58011321 NJPQRRUSIBFDMS-AWEZNQCLSA-N 452.363 4.011 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4cccc(Br)c4)ccn3n2)cc1 67261208 VPRKRSHQMPYBDK-UHFFFAOYSA-N 495.377 4.031 0 40 JIAB COCCOc1ccc(NC(=O)N(Cc2ccccc2)[C@H](C)CN2CCOCC2)cc1Cl 78747759 MIQISOWRALMDMW-LJQANCHMSA-N 461.990 4.120 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 100868708 MDYJMTVBUCUDLE-SDHOMARFSA-N 458.514 4.372 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102045090 FBYLDESKLDRYKD-AVEIZBFRSA-N 489.617 4.320 0 40 JIAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 102246590 FHDKNDWUNRSLPA-PMACEKPBSA-N 487.478 4.462 0 40 JIAB CCc1ccc(C2=Nc3ccccc3N(CC(=O)NCCc3ccc(OC)c(OC)c3)C(=O)C2)cc1 102530916 ZHRGMWHGLVOAEN-UHFFFAOYSA-N 485.584 4.483 0 40 JIAB O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(Nc5ccc(C(=O)O)cc5)c(Cl)c4=O)(C3)C1)C2 217514205 OBASUWYOBQJHAM-UQKRZCQESA-N 457.914 4.109 0 40 JIAB COc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 222859205 SVPXMMZAGUAVNI-IBGZPJMESA-N 452.576 4.330 0 40 JIAB COc1ccc(CN(C(C)=O)[C@@H](Cc2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 223259761 QJUXEQUWECKJSA-SANMLTNESA-N 490.600 4.031 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 223463935 JEIUJDMXVXJFNL-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc2c(c1)OCO2 224007217 MQXKVYIJVSRHSI-DNQXCXABSA-N 455.543 4.232 0 40 JIAB Cc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)cc1 224648139 YTGGUNYAKKXSMR-UHFFFAOYSA-N 478.614 4.055 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c(C)c1 224648499 DNIXEIOEBXWQKK-UHFFFAOYSA-N 454.567 4.381 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224930054 UWGCZZFOSRBPHM-UHFFFAOYSA-N 477.011 4.039 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 225635647 LSNVTDSLZUFPFB-VWLOTQADSA-N 496.991 4.122 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1OC)S(=O)(=O)c1ccccc1 225692308 MSJJWBMMDYKLLW-IBGZPJMESA-N 452.576 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2cccc(Cl)c2)cc1 226029596 QSDRTLMYTGXCRR-UHFFFAOYSA-N 470.978 4.265 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccccc4)[C@@H]3C2=O)c(OC)c1 248145088 SBEAYHPAOROGRS-BKKFENPESA-N 480.520 4.102 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257218335 DCTLUXLSRYKLKK-TYALPZDDSA-N 474.598 4.074 0 40 JIAB Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccc(Cl)cc1 257304300 SKYNWAOYIJGQOO-UHFFFAOYSA-N 485.009 4.016 0 40 JIAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)cc2)n1 257316560 VGBYQPIJJRMCNH-HSZRJFAPSA-N 458.541 4.374 0 40 JIAB Cc1cc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)ccc1Br 260832417 JLJSWBSJRBSUMY-MRXNPFEDSA-N 479.440 4.280 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1ccc(F)c(Cl)c1 408554893 DWSRFLWDONIVPK-UHFFFAOYSA-N 461.342 4.325 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3C)CC2)cc1C 408556300 HNLMSOYSLOOYNO-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408643362 RICTVGJWOWKJOJ-HBGVWJBISA-N 478.932 4.063 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1 408654597 KLPPIILMSDIKAG-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1 408671008 RNXUACBUSOMTNH-OAHLLOKOSA-N 493.343 4.095 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)cc1 409341043 CDJQEHGYXKDBKN-AWEZNQCLSA-N 473.986 4.089 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 409350058 XBVGIQVMIXVGND-GOSISDBHSA-N 451.596 4.445 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)n1 409362907 SKGZREIFONQBDX-INIZCTEOSA-N 479.031 4.091 0 40 JIAB COc1c2c(c(OC)c3occc13)OC(=O)C1C2C2C(=O)Oc3c(c(OC)c4ccoc4c3OC)C12 2332242314 AOGOISFSFIQJDO-UHFFFAOYSA-N 492.436 4.165 0 40 JIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2C)cc1 633932 VBDVARPDJIMWEM-UHFFFAOYSA-N 460.987 4.392 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2Cl)cc1 784404 JWFYGFKGBWNCRE-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB O=C(NCCc1ccccc1)c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1 1954133 KMBCRORQFHENLU-UHFFFAOYSA-N 451.954 4.223 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 2305344 WYKGOFHUDLNSOS-JNWJWRTLSA-N 480.589 4.244 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2644620 GEOHOKCMECSDTR-IBGZPJMESA-N 461.703 4.120 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)cc3N2)cc1OC 3011076 SMIVNIIULXPKKL-OXJNMPFZSA-N 460.456 4.491 0 40 JIAB CN(c1ccc(OCC(=O)OCc2ccccc2Cl)cc1)S(=O)(=O)c1cccs1 3419542 KCJMEPBKDLUAKM-UHFFFAOYSA-N 451.953 4.349 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1Cl 4109690 NMGPVKOIFPZBLJ-UHFFFAOYSA-N 498.992 4.031 0 40 JIAB COc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc(OC)c1OC 8591006 YNJHDRAZSHMGGN-SANMLTNESA-N 481.932 4.373 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1Cl 8645067 ZIUSAMWMVIJVSH-UHFFFAOYSA-N 473.183 4.459 0 40 JIAB CCCCOCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 8789156 KSJJPXGQAOEUJK-QFIPXVFZSA-N 498.620 4.482 0 40 JIAB biogenic COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1OC 8810192 VBXWVSZIWFHBLX-UHFFFAOYSA-N 492.956 4.270 0 40 JIAB COc1cc(C(=O)Nc2sc3ccccc3c(=O)c2C(=O)NCc2ccco2)cc(OC)c1OC 8836317 NZONKFYBJDKBEX-UHFFFAOYSA-N 494.525 4.063 0 40 JIAB COc1cc(-c2nnc(COC(=O)Cc3c(Cl)cccc3Cl)o2)cc(OC)c1OC 8940353 AENBDJLXNZUECG-UHFFFAOYSA-N 453.278 4.355 0 40 JIAB COC(=O)Cc1c(C)c2ccc(OC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 8951968 RMTAUPVSKNEQNW-UHFFFAOYSA-N 487.549 4.053 0 40 JIAB biogenic O=C(CNC(=O)c1ccc2noc(-c3ccccc3)c2c1)NCCc1c[nH]c2ccc(F)cc12 8990806 VKOLVNYIQRHTTR-UHFFFAOYSA-N 456.477 4.204 0 40 JIAB CC[C@H](C)[C@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C)c1ccccc1 9097624 LJCXCPGBVYQGIW-NYHFZMIOSA-N 475.383 4.185 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)c1cccc(Cl)c1 9120487 MFBXBISATVRVHR-UHFFFAOYSA-N 462.877 4.318 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)n2N)c(OC)c1 9168349 BPKKZIJGEOPCCD-UHFFFAOYSA-N 477.546 4.199 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1 9207013 BOGPCVCHGPPZQH-NRFANRHFSA-N 454.552 4.474 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9223338 YNOWRPMTAKNKAS-FQEVSTJZSA-N 493.903 4.152 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3cc(C)ccc3C)n(CCc3ccccc3)c(=O)c2n1 9299994 PHXRYICMYOUXEL-UHFFFAOYSA-N 461.591 4.203 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1)c1ccccc1 9335851 HIMOKLQDMLTNGR-FQEVSTJZSA-N 474.586 4.184 0 40 JIAB CCOC(=O)c1c(C)c(C)n(Cc2cccs2)c1NC(=O)COC(=O)c1ccc(Cl)nc1 9337704 AVWUOIWSWFRFQO-UHFFFAOYSA-N 475.954 4.235 0 40 JIAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)c2)nn1 9572678 VIXOYDSINYNBGV-UHFFFAOYSA-N 481.555 4.140 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 9601981 OXGKYNNEIPSMRM-QHCPKHFHSA-N 482.500 4.005 0 40 JIAB CCO/C=C1/C(=O)N(c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)C(=O)c2ccccc21 9636209 LYCXNMWWTFLFFD-LTGZKZEYSA-N 478.526 4.060 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCC(=O)N2CCCC2)cc1 9779716 LQBSWYHETKDPFP-SANMLTNESA-N 457.530 4.468 0 40 JIAB Cc1cc(C)cc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)c1 9831546 PRXJYKOJMGYCEK-UHFFFAOYSA-N 465.557 4.475 0 40 JIAB Cc1ccc2cccc(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)c2n1 9861801 ZTVLSNKJDQYWQL-HOTGVXAUSA-N 474.966 4.214 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 10119433 VROLXANKFAMPIV-UHFFFAOYSA-N 470.934 4.115 0 40 JIAB CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 10213892 PHTPSZQKORVLAA-IBGZPJMESA-N 484.350 4.060 0 40 JIAB CC(C)n1cnnc1SCC(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 10214912 XPZJFPMUMGLHOV-UHFFFAOYSA-N 469.636 4.460 0 40 JIAB CCN(c1ccc(C(=O)NCCCN2CCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 10279773 FTMAKAULKNYQGH-UHFFFAOYSA-N 475.680 4.230 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 10381796 XQCZEFHAUGHZEJ-UHFFFAOYSA-N 462.571 4.243 0 40 JIAB O=C(OCc1coc(-c2cccs2)n1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 11408896 XOXRZSNLYVZCFW-UHFFFAOYSA-N 450.513 4.074 0 40 JIAB O=c1c2nc(N3CCOCC3)sc2c(-c2ccccc2)nn1Cc1cccc(C(F)(F)F)c1 11666239 YQHFGKKVCHJGGV-UHFFFAOYSA-N 472.492 4.424 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)c1 12361477 LGZOSCQWGQCFTQ-OAQYLSRUSA-N 477.380 4.062 0 40 JIAB COc1cc(-c2noc(CSc3nc4ccccc4c(=O)n3C(C)C)n2)cc(OC)c1OC 12415749 LSTZGCBFGGOSCD-UHFFFAOYSA-N 468.535 4.346 0 40 JIAB Cc1ccc(-c2noc(CCCSc3nnc(N4CCOCC4)n3-c3ccccc3)n2)cc1F 12554724 SKUMJPWYPDHQJA-UHFFFAOYSA-N 480.569 4.326 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 12600457 LYLREULSXOGNLR-UHFFFAOYSA-N 496.658 4.402 0 40 JIAB COc1cccc(NC(=O)c2nnc3c(-c4ccc(Br)cc4)c(C)nn3c2C)c1 12652971 OZHGIDAZGWJBJI-UHFFFAOYSA-N 452.312 4.432 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1ncnc2cc(-c3ccc(Br)cc3)sc12 12756054 AKQSERZTGQLRFR-SNVBAGLBSA-N 465.398 4.447 0 40 JIAB CCCc1noc(COC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)n1 12775413 KTHSJTXHGMLQPM-UHFFFAOYSA-N 471.579 4.155 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)cc1 12797930 VQQNHPOMHORDIA-KSSFIOAISA-N 471.608 4.263 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CNC(=O)c2sc3ccccc3c2Cl)c(C)c1 12897760 FXXUDRVDRRZKHV-UHFFFAOYSA-N 457.983 4.307 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)CC(=O)Nc3c(C)cc(C)cc3C)nc12 13097609 UGEOHANYVUAHIE-UHFFFAOYSA-N 478.622 4.043 0 40 JIAB Cc1sc2ncn(CC(=O)N(Cc3cccs3)c3ccc4c(c3)OCCO4)c(=O)c2c1C 13120881 LCTHBIPYVROUCH-UHFFFAOYSA-N 467.572 4.141 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506144 MODJKDCJYWQINM-DEOSSOPVSA-N 495.670 4.411 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccncc1 13506317 SQGXJAZKPZALNL-RUZDIDTESA-N 490.629 4.269 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506749 DKHWPBMQSBVECQ-JOCHJYFZSA-N 469.538 4.043 0 40 JIAB O=C(C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccc(I)cc1 13786197 MNSCFOZCQHGMET-MRXNPFEDSA-N 462.070 4.011 0 40 JIAB CC1CCN(Cc2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)n2)CC1 14181709 LTPIQVZUOSMMMC-UHFFFAOYSA-N 497.086 4.455 0 40 JIAB COc1ccc(C(=O)N2CCCSc3ccccc32)cc1S(=O)(=O)N1CCCCCC1 14240618 WMFZSNXWTGFDSO-UHFFFAOYSA-N 460.621 4.403 0 40 JIAB COc1cc(C[C@H]2CC(CNCCCc3c(C)[nH]c4ccccc34)=NO2)c(OC)c2c1OCO2 15082623 FWQGIXSNTZTUJI-IBGZPJMESA-N 465.550 4.132 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1 15600111 UNWSLBVFTXOXBD-KROKWJMESA-N 489.682 4.061 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 15608715 AMCUDCIARUXIDO-OTWHNJEPSA-N 471.623 4.134 0 40 JIAB COc1cc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)ccc1OCc1ccccc1 16807422 UQLRMBVNVQYBJX-HINMRCCUSA-N 467.550 4.457 0 40 JIAB COc1cc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc(OC)c1 16840521 GLFYKFLRQSJHAV-UHFFFAOYSA-N 468.513 4.055 0 40 JIAB COc1ccc(-c2cn3c(C)c(C(=O)N4CCN(c5ccccc5OC)CC4)sc3n2)cc1 16992491 NYJKUBPSZCWZGE-UHFFFAOYSA-N 462.575 4.351 0 40 JIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC 18155138 FEZINQFIZXGYQV-UHFFFAOYSA-N 493.585 4.021 0 40 JIAB COc1ccccc1OCCNC(=O)COc1c(Br)cc(C)cc1Br 19292138 PASDSRHUAMWWOB-UHFFFAOYSA-N 473.161 4.103 0 40 JIAB Cc1cccc(C(=O)N[C@]2(C(F)(F)F)N=C(c3ccccc3)N(Cc3ccccc3)C2=O)c1 19939388 ZJPLPRDBLSSRMQ-XMMPIXPASA-N 451.448 4.473 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N[C@@H]1CCCc2ccccc21 20020689 JOFJASXYADLLJP-HSZRJFAPSA-N 454.523 4.199 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1OC 20022318 JWINLBLBXJGFOE-SFHVURJKSA-N 484.574 4.069 0 40 JIAB COc1cc(C(=O)Oc2ccc3cc(-c4csc(C)n4)c(=O)oc3c2)cc(OC)c1OC 20744990 YLYUQRZNJPHTCH-UHFFFAOYSA-N 453.472 4.470 0 40 JIAB O=C(c1ccc(CCc2ccccc2)cc1)[C@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 22026547 AMJDKHNECSTASD-KYJUHHDHSA-N 484.640 4.429 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1C 22268108 URJOGAAXEPMIKH-QHCPKHFHSA-N 458.624 4.122 0 40 JIAB COc1cc(C(=O)Nc2ccnn2Cc2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 23142563 UOKYADAHAFGVJS-UHFFFAOYSA-N 474.492 4.349 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cc(C)no3)[C@@H]2c2ccccc2OC)cc1 24420096 QEXLHTDSYLHSDA-URXFXBBRSA-N 450.491 4.228 0 40 JIAB COc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)nc3ccccc3c2=O)cc1OC 25422530 UXTOITKHIRPRFG-ABSDTBQOSA-N 481.618 4.436 0 40 JIAB COc1cc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)ccc1OCc1ccccc1 27023095 PVLMKETVAGKYFN-YZSQISJMSA-N 496.588 4.151 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)c2)c1 28304119 XEHSPBOFHKDVFD-UHFFFAOYSA-N 497.529 4.239 0 40 JIAB COc1cc(/C=C2/C(=O)N(c3ccccc3)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)o1 33653980 MRTIXSADIRASBZ-GZTJUZNOSA-N 462.414 4.072 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)C(C)C)cc1 33718738 CCCOLAMQLWJNOX-JOCHJYFZSA-N 481.622 4.298 0 40 JIAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1c(Cl)cccc1Cl 35500468 NDOOJKDWHGSKSP-UHFFFAOYSA-N 478.401 4.092 0 40 JIAB COc1cc(CN(C)C(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OC(F)F 35903419 DVZMFVHJSOZGRH-ZDUSSCGKSA-N 497.589 4.492 0 40 JIAB O=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCO2 38830270 UTTWZWHXNFXKGY-NFBKMPQASA-N 465.509 4.176 0 40 JIAB O=C(c1ccco1)N1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccccc2)CC1 44974560 JTHVEILYCGZZCG-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316693 MRSWFJLZXHBPBZ-UHFFFAOYSA-N 496.313 4.395 0 40 JIAB CCN(C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)c1cccc(C)c1 57491707 XCAPVJQAJDZTPD-UHFFFAOYSA-N 453.951 4.229 0 40 JIAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccsc1C(=O)Nc1ccc(-n2cccn2)c(F)c1 58440993 GXLGXFIVPPCMLO-GJZGRUSLSA-N 462.572 4.277 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(Cl)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817152 SFCUTBJQCNLBHP-UHFFFAOYSA-N 496.036 4.340 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(C)ccc3C)n(Cc3cccs3)c(=O)c21 64817551 RVVBSTGADNJJOZ-UHFFFAOYSA-N 467.620 4.379 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)c(F)c1 67318142 TVPRNHLRLQTRHT-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCC(C2OCCO2)CC1 69198887 FAZUELFVOKOILN-UHFFFAOYSA-N 452.935 4.326 0 40 JIAB CCN1CCN(Cc2ccc(CNC(=O)c3cnn(-c4ccccc4C)c3C3CC3)cc2)CC1 70020228 JPJBBBPSNRQEPM-UHFFFAOYSA-N 457.622 4.126 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)cc2c1 96116397 PCCKPGXWXHRKFN-KRWDZBQOSA-N 481.460 4.457 0 40 JIAB biogenic CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1 101164198 OBXLNGUQFGDGLF-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 101695752 KKAYQVYWRUCTPF-PHIMTYICSA-N 483.402 4.027 0 40 JIAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 102502203 FIUXHKBSRRZDAI-QZTJIDSGSA-N 453.926 4.096 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)nc3ccccc3c2=O)c1 107324597 VMRISUYNARFJPL-ORGXJRBJSA-N 463.603 4.427 0 40 JIAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)o2)ccc1Cl 205707312 YRHJCXKPYZTSGA-RQZCQDPDSA-N 463.895 4.375 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O)N1CCOCC1 214318186 WCSFXVGVTPWSIM-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1C(=O)N1CCC(C)CC1 223200241 AAADBDYDAOHGEI-GOSISDBHSA-N 456.608 4.096 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)s2)cc1 223845271 JLCIYHZSNJGXMU-UHFFFAOYSA-N 465.000 4.352 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(F)cc2)cc1 223903327 ISPAIPZFFOTXDF-UHFFFAOYSA-N 450.576 4.361 0 40 JIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)cc1 224025727 FUYQWLKGTJOYAA-LJQANCHMSA-N 474.608 4.173 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224407580 ZWINRROBBROWKK-HNNXBMFYSA-N 485.433 4.421 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1 224508806 SWMRLNVMTRZTER-NRPPHEFGSA-N 482.627 4.498 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3CCCCC3)Oc3ccc(Cl)cc32)cc1 224525381 HVPSRYSRYRGRQK-QFIPXVFZSA-N 478.998 4.001 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 224615598 AZALADVCOBLECX-GOSISDBHSA-N 484.574 4.140 0 40 JIAB C[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224629985 IDQBEBWNLSKASN-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 224761240 MLCHDJQSSSZCIT-MRXNPFEDSA-N 477.374 4.443 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 224886047 UEPUGDYWZRUEEF-UHFFFAOYSA-N 474.526 4.347 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 225031594 RFTJBOHCJLQHME-OAHLLOKOSA-N 497.817 4.433 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 225151303 BPRUPHQBXNPLIA-UHFFFAOYSA-N 496.604 4.270 0 40 JIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)c1 225516063 XCUVNISXCDKERR-UHFFFAOYSA-N 454.986 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)C2CCCCC2)cc1Cl 226051631 GOLGAVHWTYPUGC-UHFFFAOYSA-N 465.015 4.297 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500483 QFIAJJXIDJERQE-ILBGXUMGSA-N 472.593 4.416 0 40 JIAB Cn1c(C(=O)N2CCC3(CC2)CO[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)cc2cc(F)ccc21 257271608 MZABONNMHUOHIV-WRALFONMSA-N 458.574 4.037 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1c(C)cccc1C 408562093 MSMKDOUBFBDRNN-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 408591343 LDAQOUGBWNJINL-WOJBJXKFSA-N 458.624 4.202 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 408621317 RFEOUOHOQJYYRE-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB COc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)cc1OC 408628581 YZIXRCKTSLHIQI-UHFFFAOYSA-N 458.923 4.172 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408640357 AUOKYWCIDUQTCL-OAQYLSRUSA-N 489.524 4.403 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)CCCC2=O)cc1 408642480 DXQVBGFJQLGORC-ZDUSSCGKSA-N 463.317 4.170 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)cc1 408669549 WLRUSTHYIZAXQZ-LJQANCHMSA-N 474.513 4.331 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)NCc1ccccc1 408675307 HJPQSCBUFIGAHI-UHFFFAOYSA-N 464.465 4.445 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 408927123 SSPJGPVZAPOADA-UHFFFAOYSA-N 464.996 4.178 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409008138 ULZRXSAPCINDBT-IWIPYMOSSA-N 485.565 4.182 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Br)cc1 409065303 FUOFBTIRHWCXLP-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1 409131849 YNKWOBRIZKHXQW-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C 409138225 ZPFWACUFMZFAMG-OAHLLOKOSA-N 478.603 4.160 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 409263810 MSDOTUFDQZFEJM-UHFFFAOYSA-N 479.602 4.435 0 40 JIAB Cc1ccn(CCOc2ccc(CN3CCC[C@](O)(COc4ccccc4F)CC3)cc2)n1 585274286 VAPXPBHLWAQQHM-AREMUKBSSA-N 453.558 4.206 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@@H]3CCCN(C)C3)CCOCC2)cc1 643551035 VRELUIMMWGQJFM-NRFANRHFSA-N 454.586 4.299 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N(C(=O)NC(C)C)C(C)C)cc1)CC2 1565524989 ZZRIGMGZXGZHAE-UHFFFAOYSA-N 482.581 4.263 0 40 JIAB O=C(CN1CCC[C@@]12CCCCc1ccccc1OCCNC2=O)Nc1cccc2c1CCCC2 2037884808 HUAITAQREXHYNU-GDLZYMKVSA-N 475.633 4.260 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cnn(C)c4C)c(Cl)c3N2)cc1 672180 NKJMKCQEROWKSJ-JKSUJKDBSA-N 482.894 4.177 0 40 JIAB CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1254784 QNZHXBRLRSFJKR-MRXNPFEDSA-N 456.593 4.313 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375000 YCCIKCZAJWJWAH-QHCPKHFHSA-N 459.598 4.435 0 40 JIAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1376241 ZNFQPEQHGSZSJV-AREMUKBSSA-N 483.528 4.012 0 40 JIAB Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(F)cc2)c1S(=O)(=O)c1ccccc1 1392044 FIZLGXGJRGLYIE-UHFFFAOYSA-N 450.491 4.416 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4F)CC(=O)N32)cc1OC 2098157 SVHITQZHKFBHIQ-FIPFOOKPSA-N 499.542 4.209 0 40 JIAB biogenic CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)c(OC)c(OC)c2)C1=O 2107251 IIWCHMHOHWWUJO-HFZDXXHNSA-N 491.588 4.069 0 40 JIAB biogenic CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC(=O)OCc1ccccc1)C(=O)O 2389481 VBXORJMTNSIPAW-DEOSSOPVSA-N 459.498 4.454 0 40 JIAB biogenic COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 2627858 AFQMXEVMTXJVTN-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3418282 XDLMJYQCXXTTDB-NRFANRHFSA-N 466.525 4.300 0 40 JIAB O=S(=O)(N/C(=C(\NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 5009015 YJJWWCJMTDALEX-QPLCGJKRSA-N 490.606 4.469 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc32)cc1 6529741 KCEILGTWUOGPMP-UHFFFAOYSA-N 490.633 4.283 0 40 JIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 8450236 GMQDYIHOAXBONP-ALICBKBLSA-N 464.326 4.073 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc(-c2ccccc2)cc1 8624409 BQIDSGMJXRDYJV-VKGTZQKMSA-N 453.542 4.314 0 40 JIAB Cc1c(NC(=O)OCCNC(=O)COc2ccc(Cl)cc2Cl)sc(=S)n1C 8683178 YSVVCANEZWRPTC-UHFFFAOYSA-N 450.369 4.175 0 40 JIAB C[C@H](Sc1c(Cl)cccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8705756 QXEHDDGTXRBIGQ-ZDUSSCGKSA-N 475.419 4.134 0 40 JIAB O=C(CNc1ccccc1C(=O)Nc1ccc(Cl)cc1)NC(=O)NCCc1cccs1 8707092 BDYBWZFYKCEZAV-UHFFFAOYSA-N 456.955 4.134 0 40 JIAB COCCCN1C(=O)c2n[nH]c(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1ccc(O)c(OC)c1 8845401 VXWQEDLKARNINE-JOCHJYFZSA-N 457.914 4.040 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)COc3ccccc3-4)cc2)CC1 8872556 ZJWXEQBGMHQNCM-UHFFFAOYSA-N 469.588 4.375 0 40 JIAB O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cccc(-c2nc3ccccc3s2)c1 8966038 GDPYITBPFDHTME-UHFFFAOYSA-N 462.556 4.031 0 40 JIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9058210 IKRMQETTZUFVDL-UHFFFAOYSA-N 498.406 4.414 0 40 JIAB CCOc1ccc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc1OC 9124278 GMCAHVBSVRKFLI-QHCPKHFHSA-N 471.941 4.079 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)c2c(C)c(C)sc2n1 9127433 KQKZUEJWTNCNBQ-UHFFFAOYSA-N 485.056 4.251 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 9156000 VRNSCPBOMWKYRV-KBXCAEBGSA-N 470.526 4.111 0 40 JIAB O=C([C@H]1CCCN1C(=O)c1cccs1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9170433 DYMJUGAIDYPDFF-QGZVFWFLSA-N 456.955 4.247 0 40 JIAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2ccc(Br)cc2)N(CCCO)C3=O)cc1Cl 9243059 DNDWNSOJOYNIHZ-FQEVSTJZSA-N 476.758 4.434 0 40 JIAB CCN(CCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)c1ccccc1 9336957 UCCGFPXAIOYBGR-UHFFFAOYSA-N 471.667 4.244 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCCCC(=O)c2ccccc2)cc1 9390404 GCBUYVMNASWBGI-UHFFFAOYSA-N 467.543 4.340 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 9407642 ZUUBNLHRPQOOTA-ZWCUEREDSA-N 478.408 4.301 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)[C@H]1CC(=O)N(Cc3ccccc3)C1)CC2 9460074 JLRKUAHIWRSRGQ-FNZWTVRRSA-N 476.598 4.288 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)N[C@]4(CCCC[C@H]4C)C3=O)cc2)cc1 9497625 FVEDGBWRRWSHHA-NSYGIPOTSA-N 451.523 4.317 0 40 JIAB O=C(Cc1ccccc1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 9515455 SISOKSAABASJLA-UHFFFAOYSA-N 485.993 4.159 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)NCc4ccc(F)cc4)ccc3c2=O)cc1OC 9576577 RVFHSISPAXIPTE-UHFFFAOYSA-N 463.461 4.312 0 40 JIAB O=C(CCCc1nc2ccccc2s1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9633749 JUSWAMXTIPVOPW-QGZVFWFLSA-N 462.575 4.063 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9713056 CXPKJPQRUBWVQN-UHFFFAOYSA-N 495.988 4.471 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)n1C 9781251 FNTXBNMDWZEIIX-UHFFFAOYSA-N 471.586 4.451 0 40 JIAB CCOc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 9829709 RRPVRTGMJDTLSK-UHFFFAOYSA-N 496.614 4.187 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1N1CCOCC1 9906360 UCZMMNPEFCAPBB-UHFFFAOYSA-N 450.922 4.425 0 40 JIAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 10027648 FQUJLXKTQPOCRX-QFIPXVFZSA-N 467.520 4.343 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 10213707 NOUINSIQYHSJEM-GOSISDBHSA-N 461.543 4.279 0 40 JIAB O=C(CSc1ccc(-c2ccc(Br)cc2)nn1)Nc1ccc2c(c1)OCCO2 10453141 GGMNGDJXBMFXQR-UHFFFAOYSA-N 458.337 4.408 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H]2Oc3ccccc3O[C@H]2C)cs1 10954512 ANSRZPXRFUPCAX-QKKBWIMNSA-N 454.504 4.108 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C[C@@H](C)O1 11024917 WSWUAWRHIHEGTP-QZTJIDSGSA-N 490.585 4.280 0 40 JIAB COC(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3ccc(Br)cc3s2)cc1 12140806 RHUNOICGSIWPNI-UHFFFAOYSA-N 462.369 4.054 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCC3)cc2s1)NC1CC1 12375379 YEXGQFFTIIAOHO-UHFFFAOYSA-N 480.615 4.155 0 40 JIAB COc1cc(OC)cc([C@@H](NC(=O)/C=C/c2ccccc2Br)c2nccn2C)c1 12507669 ZPQCJLJDKZUNHC-MHNQQFQPSA-N 456.340 4.119 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)C1CCCCC1 12604546 RQCSAVOHLCORIT-SFHVURJKSA-N 487.622 4.240 0 40 JIAB CCN1CC(=O)N2C[C@@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12880238 NKTVOUJVPHUOPY-PPHZAIPVSA-N 461.562 4.015 0 40 JIAB biogenic CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 12888911 UGJPRYZJYHYVFF-PFRWVPFRSA-N 465.619 4.053 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2C)Cc2ccco2)cc1 12894588 TVPXYJQEMFKFDW-UHFFFAOYSA-N 477.380 4.489 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl 13013799 CIVORSBPSGIXRP-ACJLOTCBSA-N 471.804 4.133 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)N(c2ccc(C)cc2)N1 13038490 DODPQHGGCPUGBL-DNQXCXABSA-N 454.505 4.254 0 40 JIAB Cc1ccc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 13129584 ZQEMAZMIILSWGG-LJQANCHMSA-N 463.555 4.483 0 40 JIAB COc1ccccc1CN(Cc1cc2cccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccc(F)cc1 13494309 SRGRNZAWPIQOGY-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB COCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1C 13505946 LLLIYQRGPXJCBS-RUZDIDTESA-N 466.603 4.140 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(Cl)c2Cl)C1 13580691 XZJAAAUEFPYRQR-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1 14118269 LAYLPSXDKCIAAI-UHFFFAOYSA-N 472.618 4.415 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 14187753 GTTGIJGCNAAAFU-UHFFFAOYSA-N 470.557 4.191 0 40 JIAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cc(Cl)ccc2OC)c2cccs2)cc1 15780802 QTOIGFVDCDBRGR-FQEVSTJZSA-N 465.980 4.364 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 16347041 UGNGSALEXJAYHG-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccccc3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992865 UEFAILDRKRTGBJ-LJQANCHMSA-N 476.558 4.027 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18088102 JMFMTIDPAFEIIF-FSSWDIPSSA-N 495.329 4.214 0 40 JIAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19867945 SMWLCJRYLWMELX-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1 19941581 SHXZUISRXBWEKK-AREMUKBSSA-N 499.663 4.497 0 40 JIAB CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20006938 OLUPQXKQSGIXTR-QFIPXVFZSA-N 452.576 4.094 0 40 JIAB O=C(CSCc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20045369 NMTGZEWWEZWKBH-UHFFFAOYSA-N 483.402 4.456 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)cc1 20453147 PWWWIQAWCCVDQF-ACJLOTCBSA-N 459.395 4.424 0 40 JIAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Br)cc1 20720968 QGUMUQNBOZNOEG-IBGZPJMESA-N 455.312 4.138 0 40 JIAB CN(Cc1ccccc1)C(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 20889353 LEEGOBMXGBIUBC-UHFFFAOYSA-N 485.403 4.473 0 40 JIAB CCN(CC)CCCn1c(S[C@@H](C)C(=O)NCc2ccc(C)cc2)nc2ccccc2c1=O 21604918 DBHZSZNSVUHVLR-FQEVSTJZSA-N 466.651 4.234 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21841637 QRENLSMKAMMVRF-UHFFFAOYSA-N 463.500 4.297 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccccc1 22429364 PDHSMJKOFJMRSN-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C[C@H](C)C[C@@H](C)C2)sc2c1CCN(Cc1ccccc1)C2 22705976 IHTFCKCMSUHVFC-RTBURBONSA-N 469.651 4.400 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 24602046 OIWKTHQNBLUALH-KPKJPENVSA-N 473.646 4.154 0 40 JIAB CC1=C(C(=O)N(C)C)[C@@H](c2cccc(Br)c2)NC(=S)N1c1ccc2c(c1)OCCO2 24928216 HAZOQGIHPZXUIX-HXUWFJFHSA-N 488.407 4.018 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2cccc(F)c2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 27794887 MTHASAAWWVQXSQ-UHFFFAOYSA-N 494.548 4.461 0 40 JIAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 29793691 WQMNRUNEJMAXKP-QFIPXVFZSA-N 469.589 4.460 0 40 JIAB Cc1ccc(-c2csc(-n3c(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)cnc3C)n2)cc1 32616175 SQCNLTPWTMKSKH-UHFFFAOYSA-N 481.603 4.115 0 40 JIAB O=C(CCSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)Nc1cc(Cl)ccc1Cl 32899342 WQOQROQQAADUAK-UHFFFAOYSA-N 492.388 4.120 0 40 JIAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 33937268 BPUVHDYMFIXGEP-ISKFKSNPSA-N 464.614 4.288 0 40 JIAB CCOC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)c2ccccc21 39556561 CSSINXPCLKTYOW-HMAPJEAMSA-N 463.559 4.208 0 40 JIAB CC(C)n1ncc2cc(C(=O)N3CCN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)cnc21 40037736 VEKIJZOHCFZVMD-UHFFFAOYSA-N 499.497 4.039 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 44857261 LRLJJXIZCXXKCU-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCN(c4ccccc4F)CC3)nc2c1 49006452 YNWGDZHBCHJHGF-UHFFFAOYSA-N 490.510 4.086 0 40 JIAB Cc1cc(Br)ccc1NC(=O)Cn1nc2c(SC3CCCCC3)nccn2c1=O 49008995 AEONJOFJFALXSF-UHFFFAOYSA-N 476.400 4.025 0 40 JIAB COc1ccc(-n2ccc(C(=O)NCc3cc(Br)ccc3OC(F)F)n2)cc1 60337842 LIRCEDVTTRTKJH-UHFFFAOYSA-N 452.255 4.175 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2cccc(C)c2)cc1 79112341 HJNFJPJHNFIWMJ-DEOSSOPVSA-N 483.615 4.215 0 40 JIAB Cc1cccc([C@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)CCC(=O)O)c1 79112421 UISNFGVOHKJMBV-XMMPIXPASA-N 491.569 4.338 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc(OC)c1O 96116298 GOXMGLBPVCMPPD-HYBUGGRVSA-N 459.454 4.047 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1ccc(-c2ccccc2)s1 97997389 MCLYIZKWXJDUFU-WQLSENKSSA-N 484.599 4.097 0 40 JIAB Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=O)Nc3cccc(Cl)c3)C2=O)c1 101526703 JUEJUAPDPJVHCH-JOCHJYFZSA-N 479.968 4.365 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC 103176010 JVQVWTHTCHSHMY-NRFANRHFSA-N 471.966 4.360 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 216342878 OPLPVMRMWMBVAV-UHFFFAOYSA-N 456.539 4.073 0 40 JIAB CCc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 223324776 OXIGJVAENFXZLR-LBPRGKRZSA-N 450.973 4.046 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 223650710 HPRFNHVLVZDWCY-UHFFFAOYSA-N 458.624 4.358 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224908517 NVIGCVAQNCFDSL-UHFFFAOYSA-N 479.602 4.438 0 40 JIAB O=C1CO[C@@]2(CCCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1CCc1ccccc1 257255489 KHRXRCQFNXOJPG-MUUNZHRXSA-N 460.618 4.351 0 40 JIAB CN(C)CCCNC(=O)c1ccc(-c2c[nH]nc2[C@H]2CCCN(CCOCc3ccccc3)C2)cc1 257296737 REELFNBAIMDWNW-SANMLTNESA-N 489.664 4.154 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4cc[nH]c4n3)C2)c1 257306046 SSRFGEDBNNSESG-GOSISDBHSA-N 457.534 4.041 0 40 JIAB CC(C)c1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1 257334508 YGFQXMXEASCETQ-PPJWLVRDSA-N 473.541 4.263 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 260764733 LRJFHIBGWWZFOB-UXHICEINSA-N 453.004 4.469 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408588665 DOBWBARTDWWJNR-LBPRGKRZSA-N 464.893 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl 408606207 ODLYYUZPMRTCFD-LLVKDONJSA-N 450.866 4.063 0 40 JIAB COc1cc(C(=O)Nc2ccc(Br)cc2F)cc(I)c1OC 408623316 SIDNWRODTQBAOE-UHFFFAOYSA-N 480.071 4.462 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)N1CCCCC1 408625232 RNQZFOMHIYJXQZ-UHFFFAOYSA-N 484.359 4.027 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1 408660566 ATYBOKQXDFYILW-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(=O)O)ccc3Br)C(=O)[C@@H]2C1 408682935 LTAIHFZYDQIUGF-GOEBONIOSA-N 483.318 4.245 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(Cl)c(Cl)c2)cc1 409003757 KTNOKIHIASADRJ-UHFFFAOYSA-N 467.374 4.402 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2c(F)cccc2Cl)cc1 409007738 ZFXWPMJZFAZAMF-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccccc1F 409106552 MPCWFAPZLLWDNW-LPYMAVHISA-N 489.503 4.253 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21)N1CCCC1 409133594 NEVZVVWBEWIMIJ-KQWNVCNZSA-N 475.570 4.379 0 40 JIAB C/C(CCC(=O)NCCS(=O)(=O)O)=C1/CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C](O)CC[C@]4(C)[C@H]3CC[C@]12C 1560411833 MHYXAAHPXIGLNM-HDPHYKTPSA-N 496.690 4.005 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC[C@H]4CCCO4)c(Cl)c3N2)cc1 866987 AEDUETLJZQCMTK-QLFBSQMISA-N 458.868 4.114 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)c1 2618441 GKSKFKXJDAVFRG-UHFFFAOYSA-N 457.935 4.057 0 40 JIAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(OC(F)(F)F)cc3)C2=O)cc1 2620882 JACFIFYJXNSVGJ-JOCHJYFZSA-N 463.456 4.288 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCc2ccccc21 2660811 SSHFUUTVABZECH-UHFFFAOYSA-N 456.527 4.344 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)cc1 2664182 QIGHEHMGWSWLMV-UHFFFAOYSA-N 492.026 4.092 0 40 JIAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)c(C)c1 6195338 REDUKFLMFSLJDT-UHFFFAOYSA-N 466.607 4.024 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cccnc1Sc1ccc(Cl)cc1 8762488 OJXRVHPJJKKEFG-UHFFFAOYSA-N 490.006 4.159 0 40 JIAB O=C(NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc2c(c1)OCCO2 9064603 WEBGFQXDASMLNL-UHFFFAOYSA-N 467.934 4.490 0 40 JIAB CCCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1 9206551 DECMKMQNPGQVGM-UHFFFAOYSA-N 484.028 4.100 0 40 JIAB O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9318178 IWPLSXZTYPWXTG-UHFFFAOYSA-N 459.574 4.099 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 9345362 OUNQEVYAOAKMRK-QHCPKHFHSA-N 455.466 4.334 0 40 JIAB Cc1ccsc1CN(C(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1)[C@H]1CCS(=O)(=O)C1 9431285 IRICYDOFTPFPID-SJORKVTESA-N 456.029 4.310 0 40 JIAB O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9452710 PYYXIKGXNBDTRD-UHFFFAOYSA-N 477.489 4.444 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)s1 9549599 ZVJMFYPTBPHSPR-IQGLISFBSA-N 453.608 4.129 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)NCc1ccco1 9592848 ZROAONZIIFVXKU-NBVRZTHBSA-N 454.482 4.493 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 9609041 COFKFRVFWCVBST-UHFFFAOYSA-N 496.980 4.127 0 40 JIAB Cc1cc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(C)n1C[C@@H]1CCCO1 9647215 SDGSIAXYOCGTDB-NRFANRHFSA-N 485.540 4.023 0 40 JIAB CCCn1c(CCC(=O)N2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9671947 NWSQOSMJIBJAMO-UHFFFAOYSA-N 480.634 4.143 0 40 JIAB O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 9694974 OQRCLNBAXCXEJV-UHFFFAOYSA-N 454.932 4.222 0 40 JIAB CCOc1ccc(NC(=O)CN2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCCCC1 9728972 HVKDUJKRYLRQTN-LJQANCHMSA-N 477.652 4.097 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)c1cc(C)n(Cc2ccc3c(c2)OCO3)c1C 9884512 NIZOWDNNJQDXOH-UHFFFAOYSA-N 491.573 4.150 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)n2Cc2ccco2)c1 10026898 FEUWFKZBGLZIKM-UHFFFAOYSA-N 493.614 4.275 0 40 JIAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)N1CCN(c2ccccc2)CC1 10037418 XWZJCTIKKOSTOM-UHFFFAOYSA-N 487.003 4.380 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)NCc1ccc2c(c1)OCO2 12541698 FMHBIVOJCNPGSU-UHFFFAOYSA-N 493.368 4.382 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)N1CCN(Cc2ccco2)CC1 12605519 PQMRAAKFGNRIRR-UHFFFAOYSA-N 494.400 4.345 0 40 JIAB Cc1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)cc(S(=O)(=O)N(C)C)c1C 12770414 QBNJFJOOCNGBKM-UHFFFAOYSA-N 481.622 4.181 0 40 JIAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C2CC2)cc1 12789276 UJMXTUBYXIQAAL-UHFFFAOYSA-N 470.635 4.212 0 40 JIAB Cc1c(CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12896424 BFUKTHBSKAESPT-GOSISDBHSA-N 479.554 4.093 0 40 JIAB biogenic O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)NCCc1c[nH]c2ccccc12 13030034 KPCBPGZGGRFEGU-HXUWFJFHSA-N 479.581 4.196 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(Cl)c1 13030779 VGFDTUHSJOOPBP-VWLOTQADSA-N 490.995 4.417 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2Nc2ccc(F)cc2)cc1OC 13071091 OMMUFCNSMVMTPC-UHFFFAOYSA-N 452.482 4.102 0 40 JIAB CCCCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nc2cc(C(=O)OC)ccc2c1=O 13165077 QVNFEDYNJQQWME-UHFFFAOYSA-N 484.603 4.190 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498449 QEHWVAHHUXBVLF-UKILVPOCSA-N 490.608 4.249 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 13514533 BVYSTGUMJAZAPF-SFHVURJKSA-N 456.391 4.205 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1)C(=O)c1ccc2c(c1)CC(=O)N2 13566986 NCDZQJUNEGEKJQ-CQSZACIVSA-N 484.537 4.475 0 40 JIAB COc1cc(/C=C/C(=O)N(C)Cc2ccc(C)o2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 14022164 DAQOKLFXDCXYMQ-ZRDIBKRKSA-N 496.585 4.028 0 40 JIAB Cn1c(=O)n(CCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)c2ccccc21 14809774 ATOMNXBWGXABKU-UHFFFAOYSA-N 472.423 4.233 0 40 JIAB C[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 15306590 FVFJFGYYZOBLJG-NFFXLNKNSA-N 487.559 4.379 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 15578019 RBLZHQJCKMOYOM-OAQYLSRUSA-N 496.551 4.478 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16781325 IKTDRCJIRAABBT-UHFFFAOYSA-N 490.069 4.043 0 40 JIAB CSc1ccccc1C(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(C)cc3)c2n1 16847757 VIQIMPXCNQUFNP-UHFFFAOYSA-N 471.546 4.298 0 40 JIAB COc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 18180327 MMRLRXRESKEHJW-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19820338 FITLPTGQKVVLPH-RPBOFIJWSA-N 485.540 4.369 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1 19820623 ZEWVNVVOSLPEPP-JWQCQUIFSA-N 469.541 4.403 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19820771 VZBCPMRLEKHOSB-IZZNHLLZSA-N 499.567 4.412 0 40 JIAB COc1ccc([C@H](CC(=O)N(C)Cc2ccccc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936127 XONJJIZDGAMTFU-DEOSSOPVSA-N 452.576 4.106 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 20019841 GDQMCXQFRPEIPX-SFHVURJKSA-N 484.574 4.069 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 20234298 NBIQXUBIFDHQMB-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB Cc1ccc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 20460210 FBVIFRITLKMHJA-SFHVURJKSA-N 493.467 4.485 0 40 JIAB CCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1OC 20633462 YMLAKCCGZIMPSB-HSZRJFAPSA-N 451.523 4.312 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Cl)cc1F 21763143 RXYNPDNCMJIHEU-UHFFFAOYSA-N 459.827 4.291 0 40 JIAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786438 IMMMSOCYFUQJBC-NRFANRHFSA-N 468.575 4.187 0 40 JIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 21894523 QUDGAUATAUVJHY-CQSZACIVSA-N 493.423 4.268 0 40 JIAB Cc1cc(I)ccc1NC(=O)CNC(=O)C(c1ccccc1)c1ccccc1 22022905 DHRRZVNBZHXEAQ-UHFFFAOYSA-N 484.337 4.486 0 40 JIAB COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1OC 22256732 OJKTZRFAAXWUIH-UHFFFAOYSA-N 481.958 4.015 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22428880 WQNHHOLLJLYRLJ-LJQANCHMSA-N 498.601 4.175 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 23128248 YAICAYOAOPUIEM-FQEVSTJZSA-N 478.549 4.466 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@@H](c2ccccc2)N2CCCC2)c1 25055749 YBKJVOTYERTBEQ-MBSDFSHPSA-N 478.058 4.326 0 40 JIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3nc(CN4CCOCC4)cs3)[C@H]2c2cccs2)cc1 25608733 BHBCOPJOBMMTTG-REWPJTCUSA-N 496.658 4.468 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)c1 28207003 YTGXSJNTZYZCCP-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCc4sccc4[C@H]3c3cccs3)CC2)cc1 28930440 MROWAKQWCCXRKE-VWLOTQADSA-N 465.644 4.309 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(N(C)C)cc3)nc3ccccc3c2=O)nc1 30630452 TZINLRZOJPRCGV-KRWDZBQOSA-N 459.575 4.274 0 40 JIAB CS(=O)(=O)N1CC[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)Oc2ccc(Cl)cc21 30944294 QKNQEPUUQGNUPY-QFIPXVFZSA-N 470.978 4.163 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640898 ADFVWVYSTWWXJZ-OALUTQOASA-N 483.428 4.480 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)n(CC(=O)Nc3ccc(F)cc3F)c(=O)c2c1C 32747311 VHWRFBHPHRGTDM-UHFFFAOYSA-N 460.550 4.224 0 40 JIAB COC(=O)c1ccc(CNS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)cc1 33048005 XJLIWHBFNQHTRM-UHFFFAOYSA-N 453.141 4.021 0 40 JIAB CCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3cc(Cl)ccc3OC)cc(=O)c2c1 33064161 AOUJZDDIEOEFEV-UHFFFAOYSA-N 460.939 4.239 0 40 JIAB O=C(CSc1nnc2ccc(C(=O)NCc3ccccc3)cn12)Nc1ccc(Cl)cc1F 33284563 YJLKQPFCPMPPHE-UHFFFAOYSA-N 469.929 4.183 0 40 JIAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 36433549 OMVNPHFONDMTGF-CUVVAGTFSA-N 493.629 4.276 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)N1CCCc2ccccc21 36685820 NRFBOZKGKUDDPG-UHFFFAOYSA-N 485.613 4.490 0 40 JIAB COc1ccc(CC(=O)N2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1 57774692 PBKOKQOVQPPQKE-MRXNPFEDSA-N 459.468 4.208 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1c(=O)c(N(Cc2ccc(F)cc2)C(C)=O)nc2ccccc21 64791438 VYIUJGBQLCFNKT-UHFFFAOYSA-N 488.519 4.044 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817195 SADPRJIBMXLMHP-UHFFFAOYSA-N 485.972 4.493 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c(O)c(OC)c2)c1 96115633 AOTHYVSNRNGVRF-PXDATVDWSA-N 489.480 4.056 0 40 JIAB biogenic CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1cccc(Cl)c1 101160920 OYCMBRWDAQHBBW-UHFFFAOYSA-N 458.971 4.434 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 101224916 HSBGDQRPMLKVIF-ICQBVQLZSA-N 490.383 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccccc2OC)cc1 222844794 NBFUPFHZQCDUTM-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 223275554 FPLIOUPTLBRVLB-UHFFFAOYSA-N 462.984 4.036 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 223644612 INBLHENXBBXNNX-RTWAWAEBSA-N 458.946 4.200 0 40 JIAB COc1ccc(C(=O)Nc2c(F)cccc2F)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780430 JLTDZDQVZOZAQJ-UHFFFAOYSA-N 460.502 4.355 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1 224866290 QKLFPSOFPNMUTN-UHFFFAOYSA-N 492.519 4.480 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224876384 DKWMDBBUEDDZPB-OAQYLSRUSA-N 492.475 4.321 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 225093464 CORCYNZBELQJBO-UHFFFAOYSA-N 468.670 4.412 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c2ccccc2O1 225815105 RJFFKQAMVQWJEF-HXUWFJFHSA-N 462.637 4.228 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC(C)(C)C)n1 225895403 XVPYIJQBHAPRMA-IBGZPJMESA-N 467.687 4.267 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccccc2)cc1Cl 226052703 NYGOTLNWWCBEJY-UHFFFAOYSA-N 472.994 4.245 0 40 JIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)ccc21 226094805 MFBARIWHUXUALQ-UHFFFAOYSA-N 481.578 4.373 0 40 JIAB Brc1ccc(Br)c(Nc2ncnc3c2cnn3C2CCNCC2)c1 228926808 AQGDTHBESQQGGL-UHFFFAOYSA-N 452.154 4.019 0 40 JIAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccc(OCc2ccc(F)cc2)c1 257238884 HMYUSIKHDNRFSG-VWLOTQADSA-N 462.521 4.459 0 40 JIAB Cc1ccc(C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1NCc1cccnc1 257257175 KOJRWAXJEFDCMJ-NDEPHWFRSA-N 470.573 4.282 0 40 JIAB COc1cc(C)ccc1OCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(C)=O 257275525 NPTFCKDEXMGWMK-OOXSWXCJSA-N 476.617 4.384 0 40 JIAB CN1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cccc(-c3cncnc3)n1)[C@@H]2Cc1ccccc1 257282750 OVDIWPCVWWBZGS-YTZVEHKTSA-N 453.590 4.237 0 40 JIAB CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(Cc4ccc(C(=O)O)cc4)CC[C@H]3O[C@@H]21 257322589 WGPOVVMSFNICHC-APJZGJRSSA-N 494.632 4.465 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl 408583955 KUZONKUDUNAWMY-SFHVURJKSA-N 472.994 4.244 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCC3)c(Cl)c2)cc1 408636242 MKUWILJWOZLHOI-UHFFFAOYSA-N 466.987 4.367 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704683 RJPSOLKZQBSJAS-UHFFFAOYSA-N 465.575 4.249 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 409025674 YBCYGWIMEUWMCR-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 409025732 ZTUNDCBNGGYWJJ-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 409138694 GQTGRADBAIMSFW-UHFFFAOYSA-N 478.492 4.244 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)N1CCN(c2ccccc2)CC1 409195343 HVHQOAGYDBPZSA-QGOAFFKASA-N 476.385 4.379 0 40 JIAB O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1ccc(O)cc1 524731254 QGAGUGKEKAYNDN-MHZLTWQESA-N 483.568 4.426 0 40 JIAB biogenic COc1ccc(CNC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c(C(F)(F)F)c1 588196376 RIBUIGPGCSVHQM-UHFFFAOYSA-N 467.463 4.091 0 40 JIAB NC(=O)[C@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Cc1ccccc1Cl 593981977 RLTPEJXCORCWAB-WMZHIEFXSA-N 498.410 4.315 0 40 JIAB CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)c1 688634 IKDCPPIAXHXLTK-KRWDZBQOSA-N 455.466 4.426 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2cccc(OC)c2)C[C@H]3C(F)(F)F)cc1 884263 JYGZHURTSQZMSV-PMACEKPBSA-N 460.456 4.491 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O 927097 PEFWPOXSADLRKI-UHFFFAOYSA-N 488.592 4.208 0 40 JIAB CCOC(=O)c1c(C)nc2c3c1N=C1C(=C(N)c4cc(OC)ccc41)[C@@]3(OC(C)=O)c1ccccc1-2 1280382 JKDCIJLTCYWMHI-NDEPHWFRSA-N 481.508 4.180 0 40 JIAB biogenic COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)nc2-c2ccc(OC)cc2)cc1 2219237 JAINMROVKLQQKR-UHFFFAOYSA-N 463.519 4.250 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)cc2C1=O 2630685 FSSXLALMWVJBAX-UHFFFAOYSA-N 465.531 4.476 0 40 JIAB Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(S(=O)(=O)Cc3ccccc3)o2)cc1 2709054 JJJRWSVOWPOMLB-UHFFFAOYSA-N 453.541 4.457 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3413322 MMDVAOGHIJPTFJ-UHFFFAOYSA-N 470.978 4.073 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 3456447 ZBJVOPAFCYRETM-UHFFFAOYSA-N 476.949 4.488 0 40 JIAB C[C@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl 3477860 KMWLHFWFNAOSEN-ZUZCIYMTSA-N 466.350 4.149 0 40 JIAB O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1 4236153 WAEVFDGPSVELQZ-FUHWJXTLSA-N 462.937 4.405 0 40 JIAB biogenic,in-vitro CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C[C@@H]3CCCO3)sc2c1 4400592 WPBXXLMAKRFYHW-KRWDZBQOSA-N 496.618 4.258 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1 8451844 TYNCKJHZTHKMLM-BKUYFWCQSA-N 475.526 4.467 0 40 JIAB aggregator Cn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 8772315 WKMJMTFEVXCXSU-SFHVURJKSA-N 470.982 4.363 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc(=O)c2c1 8917635 XYTWXXFLTSSIRC-UHFFFAOYSA-N 462.527 4.433 0 40 JIAB O=C(NCCCn1ccnc1)c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 8971000 RSCGIHZHPVMMAF-GJZGRUSLSA-N 452.868 4.213 0 40 JIAB C[C@@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9094735 GZGLJFKREPCCPC-LURJTMIESA-N 455.121 4.443 0 40 JIAB O=C(COC(=O)COc1ccc(Br)cc1)NC(c1ccccc1)c1ccccc1 9125331 LLWNSKAKDPQCPR-UHFFFAOYSA-N 454.320 4.277 0 40 JIAB Cc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1Cl)S2 9237937 RNAGZECJLZITRR-HZPDHXFCSA-N 464.776 4.400 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 9416331 KHTRRLHWLUWLBZ-GOTSBHOMSA-N 490.629 4.307 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9435502 XRRZTUASFJSPEU-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB O=C(CCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 9589521 PNCHEERVKGFHQY-UHFFFAOYSA-N 484.549 4.210 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 9639363 GRDNKLFWBWURCM-IBGZPJMESA-N 482.631 4.203 0 40 JIAB CC(=O)N1C[C@H](C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc21 9725899 GAYASZKUZUPWDJ-RUZDIDTESA-N 470.504 4.109 0 40 JIAB CCOc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCC1 9794229 BTVNSWSPGXJJCR-UHFFFAOYSA-N 455.580 4.313 0 40 JIAB Cc1ccccc1CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 9908796 GZWZDIZXUALIQY-UHFFFAOYSA-N 472.570 4.439 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)cc1Cl 9974666 KPLKVOUDGGQZLH-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(C)c2)c1 10059881 REDJMFJVTRHVSO-UHFFFAOYSA-N 471.557 4.386 0 40 JIAB CCOc1ccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5cc(C)cc(C)c5)C(=O)[C@H]43)c(C)o2)cc1 10273910 MVRHZBKTUJRLPH-YADHBBJMSA-N 459.506 4.159 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)c2cncc(Br)c2)cs1 11027763 AVMZNMOUJJVJKF-UHFFFAOYSA-N 462.325 4.351 0 40 JIAB Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c(=O)oc2cc(OCc3ccccc3)ccc12 11867108 RSBLEVQCACWQDW-RBTNQOKQSA-N 461.558 4.377 0 40 JIAB biogenic O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Br)cc1)N2 12468206 LFFFJPMGQIDTBH-DZKIICNBSA-N 473.293 4.215 0 40 JIAB COc1ccc(C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1OC 12521483 LXJBSEMXLIZULM-UHFFFAOYSA-N 466.563 4.083 0 40 JIAB COc1cc(C)c(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1OC 12532465 YASMWLWZLBYDDU-UHFFFAOYSA-N 498.557 4.227 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1 12552225 JMPCDIMHAGWLBR-UHFFFAOYSA-N 471.966 4.126 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccc(CNC(C)=O)cc4)cs3)CC2=O)cc1 12617391 SLBKNTMTXVYGHO-HXUWFJFHSA-N 462.575 4.000 0 40 JIAB CCc1ccccc1Nc1nc(N)nc(COC(=O)COc2cccc(Oc3ccccn3)c2)n1 12739534 NZSJGFVTKGOFLJ-UHFFFAOYSA-N 472.505 4.069 0 40 JIAB CCn1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccc(OC)cc1 12815733 HZDSADRMIWUULT-SIGOSDGXSA-N 483.638 4.249 0 40 JIAB CCOC(=O)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)c1ncc(C(F)(F)F)cc1Cl 12859085 VHKFQMZZPLPJST-QGZVFWFLSA-N 453.848 4.241 0 40 JIAB Cc1ccccc1N(C(=O)[C@H]1CSC(=O)C1)[C@H](C(=O)NC1CCCCC1)c1ccccn1 13086213 PFCKGIIFTLKJEI-JPYJTQIMSA-N 451.592 4.193 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1 13164154 SGABLNIBYGGTFA-IBGZPJMESA-N 479.602 4.114 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505716 MQDKFOPQMDUCKV-VWLOTQADSA-N 478.549 4.124 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13506903 ZZZVKSRRBFFGSG-AREMUKBSSA-N 489.572 4.160 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2cc(Br)ccc21)c1ccco1 13634486 YSHJQGBEEHRUSI-UHFFFAOYSA-N 459.683 4.044 0 40 JIAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N(C)[C@H]1CCS(=O)(=O)C1 13778249 ZLNFRMFKSWSQNY-IBGZPJMESA-N 490.050 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccco3)Cc3cccs3)CC2)cc1 14999262 PFMMPHHJCVNDKC-UHFFFAOYSA-N 458.605 4.279 0 40 JIAB CCOC(=O)c1c(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)sc(C(=O)NC)c1C 15358679 NBGMXFXTSRSURF-LJQANCHMSA-N 489.594 4.111 0 40 JIAB COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 16000808 BPVUKDFLTUMRHL-KEZOAJOQSA-N 470.550 4.151 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18037286 LMTGYTVVQHRCGZ-BDTNDASRSA-N 495.329 4.214 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(C)c(C)c3)s2)NC(=O)N[C@H]1c1ccco1 18242958 QTQUTMCQSPAXOP-SFHVURJKSA-N 485.591 4.455 0 40 JIAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(Br)cc1 20015402 SFCMOYWLBYZISP-GFCCVEGCSA-N 494.238 4.395 0 40 JIAB COc1cccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)c1 20574267 QXNMEMDVRJAUDN-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB CC(C)N(CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc2c1=O)C(C)C 21182258 NWIZXYPAEKQHLP-UHFFFAOYSA-N 467.591 4.219 0 40 JIAB COc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)cc1 22254494 USESPJSHSVHALZ-UHFFFAOYSA-N 488.537 4.070 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 22322966 AUQBZBMATHUEID-XMMPIXPASA-N 494.613 4.401 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccc(OC)cc23)CC1 22574078 UFHGILZWIXQDOQ-UHFFFAOYSA-N 482.602 4.473 0 40 JIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2ccc(Cl)s2)CC1 23640419 GDCVZRZYUDRINY-UHFFFAOYSA-N 464.075 4.159 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)n1N 24756001 JODHFEJUXZRHSR-FQEVSTJZSA-N 488.573 4.039 0 40 JIAB C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 25036536 KHDURPIDZNJOFO-GFCCVEGCSA-N 455.971 4.326 0 40 JIAB O=C(CSCc1cc(=O)n2ccsc2n1)N1CCc2sccc2[C@H]1c1ccccc1 25904435 VUDAMNZRHNFKIA-OAQYLSRUSA-N 453.614 4.225 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116426 VSRQAVZZPTVUNO-UHFFFAOYSA-N 460.147 4.053 0 40 JIAB COc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Br 32769024 UMTHWIKCZSTWCE-UHFFFAOYSA-N 458.278 4.224 0 40 JIAB O=C(CCc1ccc2c(c1)OCO2)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32869033 YPJHUIDHIYAJER-UHFFFAOYSA-N 455.864 4.154 0 40 JIAB CCn1cc(-c2nc(-c3cccc(Cl)c3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255991 LZVCURVHKQEANW-UHFFFAOYSA-N 454.889 4.368 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1C(C)(C)C 33741454 SASBPBTYZIMWTA-BKUYFWCQSA-N 451.592 4.481 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 38534781 CLLGEHYTXJBWGU-WLGHQHAYSA-N 472.541 4.091 0 40 JIAB Cc1cc(C(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 39583745 NNVNTANPTVZNQJ-JOCHJYFZSA-N 465.571 4.023 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399487 FHRAJKRHQLGKRU-CQSZACIVSA-N 488.331 4.202 0 40 JIAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)Nc2ccc(Cl)cc2)n1 46086401 OWXKHFPNNWDSPS-UHFFFAOYSA-N 457.781 4.153 0 40 JIAB COc1ccc(/C=C2/N=C(S[C@@H]3CCCCNC3=O)N(c3ccc(OC(F)F)cc3)C2=O)cc1 48557967 OSKDSFMVTILFII-IAERKFLBSA-N 487.528 4.442 0 40 JIAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3c(C)cccc3C)ncn2)CC1 49006764 RUMZZVDXNMMISW-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB COC(=O)c1cc(Cl)ccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 62613658 MWMRLKVBKKHMFU-UHFFFAOYSA-N 494.978 4.031 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)cc1 67255274 QPMNZJCKBCIGCA-UHFFFAOYSA-N 452.576 4.279 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cn(C(C)C)c4ccccc34)CC2)c(OC)c1OC 95476027 VDRLXHRGRUWXOT-UHFFFAOYSA-N 451.567 4.206 0 40 JIAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n12)CCCC3 100392533 XKEGFDNBDNQQND-UHFFFAOYSA-N 495.630 4.478 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cccc(OC)c21 100820320 KNIZUTVRUQYVJU-JBKGGCNYSA-N 487.647 4.139 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1OC 100892496 KLTFJOVUNZCQKF-SFHVURJKSA-N 471.355 4.039 0 40 JIAB CCCc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077315 XKXBJHKSGAGINR-ZAUVCPJUSA-N 455.554 4.209 0 40 JIAB CCOC(=O)c1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)COC)cc1 102962787 FSVXKRLVRFLVRI-UEMQUKQSSA-N 467.547 4.164 0 40 JIAB CCCN(C(=O)CSc1nc(C)c(C)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCS(=O)(=O)C1 104112879 DUCOYONTKAVSRV-SYAJIYQZSA-N 467.701 4.015 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCc3ccc(-c4ccccc4F)o3)cc2)c1C 104969970 IXSXURBPLMCFLP-ZZIIXHQDSA-N 483.521 4.485 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br 222811994 QHUZPFJFXWLAIX-MRXNPFEDSA-N 477.399 4.123 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114338 GVIZBRCSNVPTMT-VGSWGCGISA-N 474.623 4.005 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1S(=O)(=O)N1CCCC1 223165876 VEFAHQMGNPEMDK-UHFFFAOYSA-N 474.633 4.176 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223171491 LMZAFDVULWKNPX-DEOSSOPVSA-N 498.982 4.261 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)Oc3ccccc32)cc1 223469031 DRZUSWRXCBZKTH-FNZWTVRRSA-N 494.613 4.454 0 40 JIAB C[C@H](C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224512077 NYTHTTFQVBGCJJ-MRXNPFEDSA-N 492.519 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](CC(C)C)c1ccccc1 224694776 CRTNADJJXDWTBN-HSZRJFAPSA-N 458.624 4.316 0 40 JIAB COc1cccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)S(C)(=O)=O)c1 224700975 YDUPJJMADTZXHC-SANMLTNESA-N 466.603 4.456 0 40 JIAB CN(c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1)S(=O)(=O)c1ccccc1 224768164 JAPNHMUWIWKTJV-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB CC(C)c1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225246292 OXRLKECTIKOHKW-UHFFFAOYSA-N 479.027 4.478 0 40 JIAB Cc1ccc2c(c1)[C@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 225499693 MBJCRRCGOCNXRS-HXUWFJFHSA-N 466.550 4.238 0 40 JIAB COc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C(F)(F)F)c3)CC1)CCCC2 225873592 NUFDELSUVKSESN-UHFFFAOYSA-N 454.514 4.104 0 40 JIAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CCCC3)n2)CC1 226005838 LQCRHEIWVSIGLH-UHFFFAOYSA-N 479.698 4.269 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247799548 FDYSCGUNWJGPCR-LUKWVAJMSA-N 473.891 4.241 0 40 JIAB CC/C(C)=C/C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@@H](O)[C@H]1O 252680014 UQUYXFBISSCISA-PPTMDRCMSA-N 464.643 4.225 0 40 JIAB biogenic,in-vitro CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCCNc2ncnc3ccccc23)n1 257215075 COOMKXSKFORZDC-QFIPXVFZSA-N 455.566 4.329 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)c(C)c3)ccc21 408592885 MEYJYOFRRJCBQY-QGZVFWFLSA-N 465.575 4.437 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O[C@@H](C)CC)c(=O)n2[C@@H]1c1ccc(C)cc1 408605270 YAMSSWQCKRCQNH-YRRPGJQSSA-N 490.625 4.284 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)c1 408627232 YMVALJROPIDPMM-UHFFFAOYSA-N 466.603 4.291 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)ccc21 408628451 XMNWEGXMNHBCNH-UHFFFAOYSA-N 481.574 4.236 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408641830 DBPIMZFUVYRWMA-VOBQZIQPSA-N 456.901 4.140 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccccc1C(F)(F)F 408644937 JBILXDVKVQFVDR-UHFFFAOYSA-N 484.279 4.358 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2ccccc2C1=O 408668021 UPLAARHXDOLLLH-SFHVURJKSA-N 463.317 4.330 0 40 JIAB O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1nccs1 408669020 WRFMGDZWWNVOAX-LHHMWQFHSA-N 498.391 4.065 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)c3ccccc23)cc1 408722526 VIWIFMOVGZPGDR-UHFFFAOYSA-N 486.505 4.228 0 40 JIAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccc(C)cc2)=N1 408990493 NHTREFWGRIZPIP-IBGZPJMESA-N 463.390 4.433 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccc(C(F)(F)F)cc1 409188616 HZAIECOFQFFCMO-OUKQBFOZSA-N 450.438 4.429 0 40 JIAB CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(Br)c2)C1=O 409189624 LTDKRQKNSDZACA-OVCLIPMQSA-N 484.119 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCc3ccccc3C2)cc1Cl 409389255 GWGDBKOQKTXHJF-UHFFFAOYSA-N 499.032 4.167 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1 615160767 ONNNTHIALALFOT-RTBURBONSA-N 496.567 4.196 0 40 JIAB CN(Cc1cccc(O)c1)C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 617080285 XXAHDPAGIFHPSR-AREMUKBSSA-N 474.582 4.094 0 40 JIAB O=C(c1cccc(-c2nc[nH]n2)c1)N1CCOCCOc2ccccc2Cc2cccc(c2)C1 643562231 GYCIAUJXWABOLV-UHFFFAOYSA-N 454.530 4.114 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)cc1)CC2 1565524138 BLLWNJZLBMLMQD-DWACAAAGSA-N 493.604 4.061 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2CC)cc1 687482 AEGOFNKXSMXUNA-UHFFFAOYSA-N 457.987 4.175 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc1OC 918530 WZUMNHCYJJPLBG-UGSOOPFHSA-N 450.417 4.084 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)C1=O 2650048 NSUYPKZDMXQSNQ-DXPJPUQTSA-N 497.617 4.236 0 40 JIAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Br)cc2)s1 2704441 FMRVVDMEYIMIHF-INIZCTEOSA-N 454.305 4.465 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)cc1OC 3229278 XKDBHJPUBFTFSS-UHFFFAOYSA-N 489.597 4.162 0 40 JIAB Cc1nc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)c(Cl)cc1Cl 3317920 JEFOOHBIQQJXMI-UHFFFAOYSA-N 478.332 4.134 0 40 JIAB Cc1csc(NC(=O)C2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)n1 3323220 NBICQJACIVKAJO-UHFFFAOYSA-N 478.949 4.488 0 40 JIAB CC(=O)c1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 3477186 MTNIMORYJIXAAB-UHFFFAOYSA-N 456.951 4.401 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c3ccccc23)cc1)c1ccc(Cl)cc1 4112948 NIBOAFRVTGSYRX-UHFFFAOYSA-N 460.873 4.474 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2oc3ccccc3c21 8589246 GVLCWMNGVSORFH-UHFFFAOYSA-N 463.877 4.151 0 40 JIAB Cc1ccc(CNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)cc1 8614045 AEYBKYKUPWYPDS-UHFFFAOYSA-N 485.403 4.439 0 40 JIAB aggregator CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 8746387 ZCEFLBFCXWGINS-UHFFFAOYSA-N 494.589 4.240 0 40 JIAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCCOCC)c3nc4ccccc4nc32)cc1 8836649 WVGMDVIRBBFZIN-UHFFFAOYSA-N 489.576 4.269 0 40 JIAB O=C1N/C(=C/c2ccc(O)c(Br)c2)C(=O)N1Cc1ccc(Br)cc1 9260757 IFGAMOHXPIKOMU-RIYZIHGNSA-N 452.102 4.010 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2)cc1 9356069 KYNUECJMXXQSED-HXUWFJFHSA-N 452.576 4.028 0 40 JIAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)NCCCN3CCCC3=O)n2)cc1C 9367231 DTPZQBXGLASGLU-UHFFFAOYSA-N 462.619 4.377 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccs1 9469431 QVLIDFDFIVTCOF-UHFFFAOYSA-N 491.598 4.390 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 9491164 ROLHAWBNLHWZRE-UHFFFAOYSA-N 461.472 4.313 0 40 JIAB COc1ccc(/C=C/C(=O)N(C)CCOc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9491443 JTOOQUYXYSBSCW-NTUHNPAUSA-N 493.025 4.074 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)NC(=O)NCc2ccccc2)n1Cc1ccccc1 9507512 GMLSOQBBSFRHCK-UHFFFAOYSA-N 461.547 4.013 0 40 JIAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccs1 9588214 BDSCQEGZJRSHKA-UHFFFAOYSA-N 472.570 4.106 0 40 JIAB CC1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(N(C)C)cc2)CC1 9602060 MPGGSBUQUAPNMW-MXJXRJBTSA-N 450.579 4.032 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(NC(=O)c2cccs2)c1 9663939 LGUDJOZKULQGFZ-UHFFFAOYSA-N 481.555 4.324 0 40 JIAB O=C([C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 9663956 XVTWYWRKUKHLJX-HSZRJFAPSA-N 471.586 4.081 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1nc2ccc(Oc3ccccc3)cc2s1 9712113 MGLNUEUUIOMNHQ-UHFFFAOYSA-N 450.520 4.282 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 9797043 KRXSJUBBQHJOML-UHFFFAOYSA-N 450.593 4.079 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)cc1OC 9855693 MKPXHSWCZDBAHJ-UHFFFAOYSA-N 474.488 4.336 0 40 JIAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccs2)cc(OC)c1 9934256 AZBLSVWMLYBSCG-QFIPXVFZSA-N 495.557 4.140 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)c2cc1Cl 10575501 TVIUMSSHTMUYAO-UHFFFAOYSA-N 480.830 4.114 0 40 JIAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c(=O)n2CC(C)C 10879585 DUCZMCTWOFVHIG-UHFFFAOYSA-N 499.921 4.127 0 40 JIAB C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 11069600 HBGFBKJLIMZMFE-KGLIPLIRSA-N 463.365 4.016 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1ccccc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 12568246 RURVVMKGIKJVQL-RDGATRHJSA-N 466.578 4.327 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1 12636128 PCTWWHGTGGNPIA-IBGZPJMESA-N 460.600 4.020 0 40 JIAB O=C(NCc1ccccc1OC(F)F)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12640639 GZNFPBLIGGVAIB-UHFFFAOYSA-N 483.924 4.353 0 40 JIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12775066 IXDHZUICXJDYRK-UHFFFAOYSA-N 482.364 4.136 0 40 JIAB Nc1nc(CSc2nnc(NCCc3ccccc3)s2)nc(Nc2ccc(F)cc2)n1 12886697 MZSVRFHAWKDKMH-UHFFFAOYSA-N 454.560 4.135 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@@H](C)C(=O)N3CCC[C@@H](C)C3)nc2c1 12912768 KFXPXARSRPQNDH-MOPGFXCFSA-N 493.629 4.165 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2S(=O)(=O)c2cc(Br)ccc2OC)c1 12918587 XSJKWZBSBOGWMI-INIZCTEOSA-N 456.358 4.001 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(OC)c(Br)c(OC)c1)O[C@@H](C)C2 12979039 RFRVBWUUZWTEJM-LBPRGKRZSA-N 450.329 4.118 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc1 13022211 GIJOWLGZLCZSFN-UHFFFAOYSA-N 493.629 4.361 0 40 JIAB O=C(CSc1nc2ccccc2s1)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 13069782 DNNPKDMVVCKGFL-UHFFFAOYSA-N 498.649 4.115 0 40 JIAB Cc1cc(C)cc(N(C(=O)CCC(=O)Nc2ccccn2)[C@H](C(=O)NC(C)C)c2ccc(O)cc2)c1 13151159 SJFPPTIZDLUNDY-MHZLTWQESA-N 488.588 4.422 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500853 RBALGGDSUKHCEJ-VWLOTQADSA-N 483.576 4.403 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13679957 DDMWEOXLHZFHJR-JOCHJYFZSA-N 456.951 4.497 0 40 JIAB COc1ccc([C@H](CN[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)cc1 14164965 FXJJJMDVESEAHR-GCJKJVERSA-N 468.557 4.272 0 40 JIAB COc1cc(/C=c2\sc3nnc(-c4ccccc4C)n3c2=O)ccc1OCc1ccccc1 15015205 SFEGMHJPCBDCTO-HAHDFKILSA-N 455.539 4.262 0 40 JIAB COc1ccc([C@@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(Cl)cc2)cc1 15412528 NKPKNVYXJWAQAZ-XMMPIXPASA-N 466.921 4.487 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)oc2c1 15831206 OJPQCEPPKWNWOS-HNNXBMFYSA-N 466.559 4.121 0 40 JIAB COc1cc(C=C(C(=O)Nc2ccccc2OC)C(=O)Nc2ccccc2OC)cc(OC)c1 16441849 VTPVKAMMDWWFMV-UHFFFAOYSA-N 462.502 4.382 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccco3)cc(C(=O)Nc3nc4ccccc4s3)c12 16993128 JJNLDSSCBORCIS-AWEZNQCLSA-N 493.570 4.221 0 40 JIAB Cc1cccc(CC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)c1 17122889 MBNUGJLJKOBFQI-UHFFFAOYSA-N 451.534 4.416 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 18080990 RCRXMLUHTZJIIZ-OYRHQHFDSA-N 474.513 4.072 0 40 JIAB CCCCCCn1c(SCC(=O)NN2C(=O)N[C@@](C)(CC)C2=O)nnc1-c1ccc(Cl)cc1 19313215 CMHDMSLLKZIFEV-QFIPXVFZSA-N 493.033 4.023 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 19856969 HNVIXVFZRWSBLG-GOSISDBHSA-N 465.575 4.292 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)cc2)cc1)S(=O)(=O)c1ccccc1 19937958 FDYWAHYLFXRWDV-LJQANCHMSA-N 468.575 4.167 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1 20017348 SFPUFAWLRFIQPB-AWEZNQCLSA-N 474.476 4.283 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccccc3OC)CC2)cc1Cl 20018530 QBLIESIEEHNKEA-INIZCTEOSA-N 481.014 4.025 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2)cc1 20044457 JXAIBSXVKBJPBB-PKTZIBPZSA-N 470.978 4.081 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1Cl 20105526 JCWIEAHIGUREQI-KRWDZBQOSA-N 453.004 4.389 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20488640 OKCZNACBUDVWQQ-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1OC 20765953 PMTYFQZELPEEFC-UHFFFAOYSA-N 494.613 4.126 0 40 JIAB Cc1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1 21117599 IAXUPYWLMHIRAR-UHFFFAOYSA-N 451.573 4.432 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(F)cc4)cs3)CC2)cc1OC 21687616 PNRMKOFIPORGMU-ONNFQVAWSA-N 467.566 4.324 0 40 JIAB CCOc1cc(CNc2nnnn2C)cc(Br)c1OCc1ccc(Cl)cc1 22112083 PQYRVKYUMJWXMH-UHFFFAOYSA-N 452.740 4.216 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1 22798135 CCFBJODHNJCOGT-UHFFFAOYSA-N 456.590 4.111 0 40 JIAB CCc1nc2sc([C@H](c3cccc(C(F)(F)F)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853655 KDUISBYUJCZVPS-INIZCTEOSA-N 468.501 4.052 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)Nc2cccc(F)c2)CC1 22930476 KMELEXLNTJTWDN-HNNXBMFYSA-N 477.462 4.212 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)C1 23125792 SMAWHOYUMMRRSM-QGZVFWFLSA-N 473.982 4.037 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c(OC)c1 23126789 NTXRJBDKOMGBIY-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CSc2ccc(OC)cc2)c1 23298945 OEOFTJBDLPIOKY-UHFFFAOYSA-N 477.652 4.057 0 40 JIAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc(Cl)s2)CC1 23640262 XPUMWRYAXHEQAD-UHFFFAOYSA-N 479.005 4.118 0 40 JIAB c1cc2c(cc1[C@H]1CCCN1c1nc(CN3CCOCC3)nc3sc4c(c13)CCC4)OCCO2 23983359 ZWSVJELWZGRJRC-LJQANCHMSA-N 478.618 4.125 0 40 JIAB CCCS(=O)(=O)c1ccc(COC(=O)c2cccc(NC(=O)c3ccc(OC)cc3)c2)cc1 24522522 YMGNEBXEEHWNAN-UHFFFAOYSA-N 467.543 4.488 0 40 JIAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ncc(Cc4cccc(C(F)(F)F)c4)s3)ccc21 24831211 YKSWMRAIQBIXMR-UHFFFAOYSA-N 474.464 4.028 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C(=O)N(C)Cc2cnn(C)c2)cc1 25049017 ZWAFLYPYKPBZSA-UHFFFAOYSA-N 454.596 4.099 0 40 JIAB CN(C)[C@@H](CNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Cc1ccccc1 25382508 JZPRDBZWCPUEIO-JOCHJYFZSA-N 489.620 4.455 0 40 JIAB CCn1c(SC[C@H]2CN(Cc3ccccc3)CCO2)nc2ccc(Br)cc2c1=O 25777021 YCSJJGOQKWAQIK-GOSISDBHSA-N 474.424 4.172 0 40 JIAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1 26687935 KWEYGISFDVLQGD-OAQYLSRUSA-N 464.572 4.424 0 40 JIAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccco1)Nc1ccc(Br)cc1 27019200 HJQOIPASSZFFCR-QGZVFWFLSA-N 454.280 4.038 0 40 JIAB Cc1cc(C)cc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)c1 28231650 QQYDPTMTPHLKJZ-DLBZAZTESA-N 453.963 4.079 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 32125264 CZKQWTYIEZGCQD-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB CCc1sc2nc(SCc3nnnn3C3CC3)n(Cc3ccc(C)cc3)c(=O)c2c1C 32754532 NJZFQTZINYHNGA-UHFFFAOYSA-N 452.609 4.299 0 40 JIAB O=C(CS(=O)(=O)CCCOc1ccc(F)cc1)NCCC(c1ccccc1)c1ccccc1 32796826 BONLPTCLJHYFRA-UHFFFAOYSA-N 469.578 4.348 0 40 JIAB CC(C)c1c(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cnn1-c1ccccn1 32815149 OPLDEFASNAVPBN-UHFFFAOYSA-N 461.444 4.000 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@H]3CCS(=O)(=O)C3)n2)cc1Cl 33325630 WKFSOSSJVDAEJJ-KRWDZBQOSA-N 459.955 4.132 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Cl)c(C)c2)CC1 33403894 TWHILFXNIBTATE-UHFFFAOYSA-N 450.366 4.378 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 33937239 XDVOWZFLUKRJJY-UKILVPOCSA-N 494.640 4.407 0 40 JIAB COc1cccc(NC(=O)Cn2c(-c3ccc(C)cc3)nc3c(c2=O)CCN(Cc2ccccc2)C3)c1 35456338 JAMIVPFGLHUURT-UHFFFAOYSA-N 494.595 4.424 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 36370281 PALCYXHBMKCQPM-DVECYGJZSA-N 473.639 4.426 0 40 JIAB COc1ccccc1N1CN(Cc2cccnc2)Cn2c1nc(C)c(Cc1ccccc1)c2=O 38830125 BSHROWMAAKDMRP-UHFFFAOYSA-N 453.546 4.115 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 39985899 ZSCQSQLNYZQUIL-UHFFFAOYSA-N 486.977 4.229 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nncn2Cc2ccco2)sc2c1CC[C@@H](C)C2 40024755 NNMMGRIADPMVRR-KGLIPLIRSA-N 474.608 4.402 0 40 JIAB C[C@@H]1Cc2cc(-c3csc(Cc4nccn4Cc4ccccc4)n3)ccc2N1S(C)(=O)=O 40155840 CSIDUJGOCLQGIQ-QGZVFWFLSA-N 464.616 4.356 0 40 JIAB O=C(/C=C/c1c(Cl)nc2sccn12)OCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 40161863 UIVSAGZSDAHYBS-LLYBFZRZSA-N 470.894 4.170 0 40 JIAB O=C1C[C@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3cccc(Cl)c3)[nH]c2=O)N1 40399352 ZRLVEUNGPAIERO-KRWDZBQOSA-N 459.893 4.385 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 53167075 KOMFVAZXSHVAFT-UHFFFAOYSA-N 492.473 4.263 0 40 JIAB CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 80355828 KMISEGRJALOLSP-RUZDIDTESA-N 463.541 4.108 0 40 JIAB COc1cccc2cc(-c3ccc(OCC(=O)NC[C@@H]4CCCN5CCCC[C@H]45)cc3)c(=O)oc12 85874644 KXDXZQRYHONDHC-XUZZJYLKSA-N 476.573 4.228 0 40 JIAB biogenic CCOC(=O)N1CCN(Cc2cnc(C)c3oc(C(=O)c4ccc(Br)cc4)cc23)CC1 95475937 RCHYUEPRZKVOHX-UHFFFAOYSA-N 486.366 4.404 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 100961443 UJCCOTFRWKJSEI-NRFANRHFSA-N 462.377 4.236 0 40 JIAB O=C(CSc1nnc(Cc2ccc3c(c2)OCCCO3)n1-c1ccccc1)NCc1ccco1 101160843 UWPWMGCCZJSJCO-UHFFFAOYSA-N 476.558 4.021 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 101344323 VAPJNWMGRHXMGP-ZHSNQQFMSA-N 490.774 4.386 0 40 JIAB COC(=O)c1cc(C)sc1N1C(=O)[C@H]2[C@H](C3CCCCC3)N(c3ccccc3)O[C@H]2C1=O 104186734 WBVKHQKSXSTCGO-SLFFLAALSA-N 454.548 4.102 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O)N1CCCCC1 205796510 MFTVEJLTQXYQQF-OQKWZONESA-N 466.559 4.193 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216323696 AOQDLANDJGZMGU-QFIPXVFZSA-N 495.110 4.364 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 223120846 SBPXPKUEYQTLHG-HOTGVXAUSA-N 465.363 4.299 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1cccc2ccccc12 223535698 JXCPXYFRPQWUGJ-UHFFFAOYSA-N 466.603 4.378 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccccc2Cl)cc1 223563797 HUXUDOMYPQZXCC-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223783597 QVAWLMCHRMTASH-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2=CCCCC2)c2ccc(Cl)cc2)cc1OC 223905743 DNWNSICGKPLVOI-UHFFFAOYSA-N 478.998 4.169 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1NC(=O)C(C)C 224818539 XBCBDWQSLHHNCM-UHFFFAOYSA-N 460.672 4.403 0 40 JIAB COc1cc2c(cc1S(=O)(=O)N(C)Cc1nc(-c3cccc(Br)c3)no1)CCCC2 224892216 GKRLCRZZZONGBF-UHFFFAOYSA-N 492.395 4.207 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(C)cc1)S(C)(=O)=O 225099571 OIEVHMGYYMCLHR-SFHVURJKSA-N 476.649 4.322 0 40 JIAB COc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 225481440 AHMXZJFDDANBFT-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccccc1C(=O)c1ccccc1 225531690 SHQXCONYEVZUFU-QHCPKHFHSA-N 466.559 4.110 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccc(F)cc1 225584399 FXBAFODZLWFIPU-DQEYMECFSA-N 486.576 4.408 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225799594 IFJHVPBPPXINSF-UHFFFAOYSA-N 471.391 4.308 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)c1ccc(C)c(C)c1)c1ccccc1 226049626 UEPOYYMFTZKPAW-UHFFFAOYSA-N 452.576 4.479 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 248341497 ZJOISBMKYHNDBR-BKKFENPESA-N 492.531 4.262 0 40 JIAB Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)NC3CC3)[C@@H](/C=C\COc3ccccc3C1)C2 253396227 DJDXAJPUWHTLEC-KTZNQPFCSA-N 487.644 4.079 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@H]21 257256294 KKVUCDUHCPBZFE-LARWOCGNSA-N 496.007 4.264 0 40 JIAB Cc1cc(C(=O)N2CCC(Cc3cccc4cccnc34)CC2)nc(C2(C)CCN(C)CC2)n1 257333251 YAVLGXSADUTYKA-UHFFFAOYSA-N 457.622 4.411 0 40 JIAB COc1cccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 260793259 MFTKWAAXEZQACJ-FQEVSTJZSA-N 452.576 4.119 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408557753 ORKFQQYQNJTDIP-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1C 408559047 KYMLQWXWRBNPFS-MRXNPFEDSA-N 466.987 4.095 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408601746 GZKMEYSWOOZHSM-SFHVURJKSA-N 493.368 4.250 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408611358 WTZINIJVGGXOCO-HXUWFJFHSA-N 493.412 4.208 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408646355 ITHBNKSQNMGGGP-DQLDELGASA-N 452.938 4.310 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408650800 BRFQNYKWSNPSGP-RECSWBGYSA-N 474.557 4.188 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1 408655874 SACPGNPVKHKUSA-IRXDYDNUSA-N 457.313 4.185 0 40 JIAB CC[C@@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408678312 FJSVWECGZVVPPY-OAQYLSRUSA-N 470.547 4.301 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(OC)c2c1NC(=O)[C@H]1CCCN1C(=O)Oc1ccccc1 408738243 QPSUFDLJPBDHGU-MRXNPFEDSA-N 483.546 4.392 0 40 JIAB O=C(Cn1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccc2c(c1)OCO2 409207300 RLXKHZYZLIGFDJ-UUYOSTAYSA-N 494.507 4.102 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 409235186 YVLGAWFKCIEPAG-PXLXIMEGSA-N 471.513 4.114 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1cccc(F)c1 409242441 UZZFTCZWPXHSNJ-LICLKQGHSA-N 463.303 4.479 0 40 JIAB CN(C)C(=O)CCNC(=O)c1cc(/C=C/c2cccs2)nc2ccc(Br)cc12 516802379 PKMAOHUUZIYVAM-VOTSOKGWSA-N 458.381 4.437 0 40 JIAB O=C1CCCN1CCCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1 585270374 IOJNMMOAYKOMPW-HHHXNRCGSA-N 470.585 4.013 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(N)nc3)CC2)C(=O)N1 643579492 BQTPMYBQXXQJHC-DEOSSOPVSA-N 492.664 4.613 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2ccccc21 643581284 IXJYQHOYTRIVJK-UHFFFAOYSA-N 499.659 4.439 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc(F)cc2F)CCO1)N1CCCCC1 2037905314 FPGDAFFSEGMAKO-RUZDIDTESA-N 492.950 4.311 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c1 687523 IYUNXAHICQUMBQ-JOCHJYFZSA-N 495.605 4.019 0 40 JIAB COc1ccc(/N=c2\oc3c(Br)cc(Br)cc3cc2C(N)=O)cc1 984942 FAZDWFCXCIKEDF-FXBPSFAMSA-N 452.102 4.298 0 40 JIAB COC(=O)c1cc(I)ccc1OS(=O)(=O)c1cc(Cl)ccc1Cl 2570932 PYVAJQNLICTLIS-UHFFFAOYSA-N 487.098 4.152 0 40 JIAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)c2C1 2616144 WJSHVYKFJZBMMZ-CQSZACIVSA-N 478.346 4.487 0 40 JIAB CCOP(=O)(OCC)/C(=C(\NC(=O)c1ccccc1)C(=O)Nc1ncccn1)c1ccccc1 3168206 BJPDAPYBJPBFED-MRCUWXFGSA-N 480.461 4.480 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 6343439 FHZXTWZRHYTWGU-LJQANCHMSA-N 494.569 4.491 0 40 JIAB COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 6973458 TXPNKHPJVNIROM-XMMPIXPASA-N 489.597 4.277 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(OC)c2OC)ccc1C 8706639 LEOURERDJMSUAH-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 8763819 NKEZYWTWEOVIMM-ZLNRFVROSA-N 492.915 4.186 0 40 JIAB Cc1nc(-c2cccnc2)sc1-c1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)nn1 8875957 ZBVYVPSFOFRAGX-UHFFFAOYSA-N 477.571 4.473 0 40 JIAB Cc1cc(C)n2nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)nc2n1 8966256 AYIYLELAUWKQFY-HNNXBMFYSA-N 454.606 4.334 0 40 JIAB COc1ccc([C@H]2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC 9108604 HTAQOIIMDZRODK-RUZDIDTESA-N 498.583 4.151 0 40 JIAB O=C(O)COc1ccc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)cc1 9120398 RADLDPGDADKLTP-UHFFFAOYSA-N 452.413 4.089 0 40 JIAB Cc1cccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c12 9187418 YFTULXQBMBPEPQ-UHFFFAOYSA-N 453.951 4.276 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2ccc(Cl)cc2)n1-c1ccccc1)NCc1ccccc1 9261088 PHWHGXQTCJQQHU-UHFFFAOYSA-N 492.004 4.259 0 40 JIAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N=C1c1ccc(OC)cc1 9300145 LMBHGBBTTAAJSK-UHFFFAOYSA-N 475.611 4.360 0 40 JIAB CC[C@@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1CC)C(=O)Nc1cccc(C(C)=O)c1 9328840 WVRWWLLYRUVLRS-OAQYLSRUSA-N 479.606 4.248 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)cccc2c1=O 9486923 ZVPVIUKMWLLLCM-UHFFFAOYSA-N 457.438 4.293 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1OC 9507556 AXLAPSDTBBCMQS-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)s1 9561804 CZWUDAFWCUUZCF-UHFFFAOYSA-N 471.608 4.248 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)s3)c2)cc1 9612441 RVYYAQWLOZFHRO-UHFFFAOYSA-N 472.997 4.320 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccc(Br)c2)o1 9640350 GIJZYGWJERELSM-UHFFFAOYSA-N 473.352 4.355 0 40 JIAB Cc1cccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C 9668133 PEEIANHCILVCGU-UHFFFAOYSA-N 467.513 4.051 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1 9750335 VWBMCLIFUYUIBF-HNNXBMFYSA-N 465.531 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1 9828584 SOMRGNYLMFQNIA-UHFFFAOYSA-N 466.382 4.196 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 9882587 VOYWPPWTLFORPU-UHFFFAOYSA-N 482.587 4.112 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)sc2c1 10220615 SWGWIAVPLQGEAI-UHFFFAOYSA-N 472.592 4.070 0 40 JIAB CCC(=O)N1c2ccc(C)cc2[C@@H](N(C(=O)CN2CCC(C(N)=O)CC2)c2ccc(C)cc2)C[C@@H]1C 10383839 TUWXCOBNXWOGNB-LVXARBLLSA-N 490.648 4.110 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 11777714 WIXHVGQTYPGXGO-DEOSSOPVSA-N 494.975 4.112 0 40 JIAB CSCC[C@@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 11865608 QEMJANDSPYHJBX-GOSISDBHSA-N 459.564 4.400 0 40 JIAB biogenic COc1ccccc1Nc1nc(N)nc(CSc2nnc([C@H](C)Oc3ccc(F)cc3)o2)n1 12521664 MOIQXUGDLYYJIZ-LBPRGKRZSA-N 469.502 4.160 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(SCc2cn3ccccc3n2)cc1 12525336 REUXPOMDSUYSQR-JOCHJYFZSA-N 478.643 4.491 0 40 JIAB CCCOc1ccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)OC)cc1OC 12554153 TXFMLNLTRJUVCM-QFIPXVFZSA-N 456.564 4.375 0 40 JIAB C[C@@H](C(=O)O[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 12632143 BLYKKFVMVGPKBP-DLBZAZTESA-N 458.470 4.034 0 40 JIAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc2c(c1)OCCCO2 12675979 FNRUCQYSEMLBDV-UHFFFAOYSA-N 458.849 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)c2)cc1C 12762823 MLFOCUJRUYHQSJ-SANMLTNESA-N 493.629 4.426 0 40 JIAB O=C(O)/C=C/c1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 12815047 ZLALLNRGLAYTKG-BJMVGYQFSA-N 457.529 4.013 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 12923532 HXZRWNDYGRCLOM-UHFFFAOYSA-N 495.988 4.335 0 40 JIAB CC(=O)c1sc(-c2ccc(OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)cc2)nc1C 12930552 MWRHCBANAZHJOK-UHFFFAOYSA-N 469.588 4.378 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)cc2NC1=O 12948932 PHJWIDRBEOZALP-NSHDSACASA-N 470.904 4.149 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13010081 ZKVQONNUWXNVJC-UHFFFAOYSA-N 464.551 4.141 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CN(CC)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 13074302 CZOJLVVOBFLIIG-UHFFFAOYSA-N 491.013 4.399 0 40 JIAB COc1ccccc1C(=O)N/C(=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccc(C(C)=O)cc1 13382109 QRKQTOACRCPJFX-BKUYFWCQSA-N 458.470 4.036 0 40 JIAB CCC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13503414 AQQWUFNMJIIUMJ-HXUWFJFHSA-N 456.612 4.118 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)c(OC)c1 13503790 KPDWTWQCQLYIJC-RUZDIDTESA-N 462.598 4.107 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CNC(=O)c2cccs2)o1 13506002 PTACQXIVOOAFKC-QFIPXVFZSA-N 459.612 4.054 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 13680927 LJACBAKGVBKIEF-HNNXBMFYSA-N 487.405 4.191 0 40 JIAB Cc1[nH]c2ccccc2c1CCNC(=O)C1CCN(C(=O)c2cccc(Br)c2)CC1 13692289 SNBSTDIURUTLTG-UHFFFAOYSA-N 468.395 4.450 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(C(C)C)cc2)c(C(=O)OCC)c1C 13894213 IWNXPHIZATVOAL-UHFFFAOYSA-N 492.619 4.425 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)cc1 14108868 ZMNHNSVBCQODCH-IBGZPJMESA-N 465.575 4.289 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1 14737842 YCAJXIUTULSJMH-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@@H](CC(=O)OC(C)C)c2ccccc2Cl)cc1 16107314 XVMHRMDVEJWXLN-FQEVSTJZSA-N 451.972 4.011 0 40 JIAB Cc1c(N[C@H](CC(=O)c2c(O)c3ccccc3n(C)c2=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 16249165 QXKAMZQMILQWCO-HXUWFJFHSA-N 498.539 4.061 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1 16902968 FHYKJZGZHFSWPR-TZIWHRDSSA-N 457.530 4.005 0 40 JIAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cc(OC)c(OC)c(OC)c4)sc3C)cc21 19796525 GEZLNHKQXCBSJW-UHFFFAOYSA-N 483.546 4.142 0 40 JIAB Cc1ccccc1CSCCNC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 19856952 KXKURARFYVOPEG-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB COc1ccc([C@H](CC(=O)NCc2ccccc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935821 ZNXMYGGCHVGFFZ-QHCPKHFHSA-N 472.994 4.417 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004954 CBSMPIGWZOTMNV-URXFXBBRSA-N 480.630 4.387 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1nnc(-c2ccccc2)o1 20057117 GXHWGKRAJZSHGF-GOSISDBHSA-N 477.590 4.022 0 40 JIAB CCN(C(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1nc2ccccc2s1 20068574 MWKYBZYMRJBFNM-UHFFFAOYSA-N 462.453 4.261 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1OC 20453706 WYKKPTLYZORFBT-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 20456154 DDSAGYUIADCNJA-ZDUSSCGKSA-N 478.920 4.401 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)n1 20460038 MOVAMQHOJYGTGM-SFHVURJKSA-N 493.633 4.378 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 22322971 AUQBZBMATHUEID-DEOSSOPVSA-N 494.613 4.401 0 40 JIAB Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 22822510 NDPHUMAVGRIMMJ-UHFFFAOYSA-N 495.027 4.055 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1 23900585 HNYUVHKFBRXKNZ-QFIPXVFZSA-N 490.522 4.199 0 40 JIAB O=C(c1ccccc1Br)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 24334212 XRXPQLYDMBYUGQ-UHFFFAOYSA-N 461.747 4.111 0 40 JIAB COCCN(Cc1ccco1)C(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O 25096074 PMWFODSQZCTSLO-UHFFFAOYSA-N 451.548 4.092 0 40 JIAB COc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 26688550 VQCJCQRPZIUZIU-BFFNPARHSA-N 471.513 4.100 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)nc3ccccc3c2=O)nc1 30630450 TZINLRZOJPRCGV-QGZVFWFLSA-N 459.575 4.274 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N(C)CC(=O)Nc1ccccc1Cl 31446444 HZDFYKMYCMQVPL-UHFFFAOYSA-N 489.956 4.299 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622113 FVEZBEJEWLTTSJ-RUZDIDTESA-N 476.573 4.239 0 40 JIAB CCCc1nnc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)n1CC(=O)O 32741808 ZVVTYKVOSOMOLX-GOSISDBHSA-N 468.604 4.288 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1cccc(Cn2ccnc2)c1)OCc1ccccc1 32809647 QZHFUXHUPRIMAL-AREMUKBSSA-N 468.557 4.085 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 36370289 XYSFKTWUFAXQHP-DVECYGJZSA-N 473.639 4.426 0 40 JIAB COc1cc(-c2noc(Cn3nc(-c4ccc(C(C)C)cc4)ccc3=O)n2)cc(OC)c1OC 38653974 LVNRKNURLLKYRM-UHFFFAOYSA-N 462.506 4.158 0 40 JIAB O=C1C[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399766 COHKCIKQRBPNPB-GFCCVEGCSA-N 462.268 4.024 0 40 JIAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)Nc1ccccc1C(F)(F)F 49002427 HUIQWPGPSKZAIK-UHFFFAOYSA-N 458.371 4.362 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421187 BUKCAYKYXXVFBS-FQEVSTJZSA-N 458.587 4.227 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 51316131 SUFWSVRYUNLKCR-UHFFFAOYSA-N 478.346 4.170 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(OC)c(F)c2)cn3C2CC2)CC1 51364292 BLDMBNUCQSYRAZ-UHFFFAOYSA-N 497.542 4.122 0 40 JIAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c(Nc2ccc(F)c(C)c2)n1 57507678 XEHJUDLTSQNFIA-UHFFFAOYSA-N 463.282 4.283 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1C1CCCC1 57594660 PFCZEBFHJIQELJ-DEOSSOPVSA-N 458.566 4.250 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)ccc1F 67218787 ICFJPAXSNMVMCB-UHFFFAOYSA-N 477.439 4.319 0 40 JIAB Cc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67319805 IBQWJUPQGLIQSY-INIZCTEOSA-N 450.539 4.439 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N[C@H]3CCc4ccccc43)nc3ccsc3c2=O)cc1 67689888 QMLYKVKCAVTJDA-FQEVSTJZSA-N 477.611 4.411 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2cccs2)C1 72314383 HCHXLCHHOZZYKT-HXUWFJFHSA-N 475.617 4.050 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(N3CCC(C(=O)NCCc4ccccc4F)CC3)c2c1C 84795588 HEIKMBUWRQRXDT-UHFFFAOYSA-N 484.597 4.199 0 40 JIAB O=C(O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccc(C(F)(F)F)cc1 96330703 YJSFXIVVQDDTSC-KPHFSLOISA-N 456.501 4.114 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Cl)c3n2CC)cc1 100821296 HXDZOQRNJWOAMB-XDOYNYLZSA-N 452.001 4.148 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(C)cc2)cc1 113937794 DVHUFUXSVODSNX-GOSISDBHSA-N 456.539 4.215 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 139094151 WGNIKHUCDAWZRV-LADYEXLUSA-N 476.610 4.107 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222852567 MORXPTZKRWAPKO-GOSISDBHSA-N 480.948 4.181 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)cc1NC(=O)C(C)C 223090237 VRHDSAHPDPLRCH-UHFFFAOYSA-N 461.609 4.040 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccccc1)S(C)(=O)=O 223665226 CESBVELRDCYDCW-QGZVFWFLSA-N 462.622 4.014 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223679500 CNPWULNFAQOGFS-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869912 KSPWTIJZEYWDSZ-PKTZIBPZSA-N 456.527 4.453 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(CC)cc1Br 223875178 NTYPBWAQVZXTQG-INIZCTEOSA-N 479.390 4.473 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 224061012 BZWFIVGFYLHSLU-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 224211619 RVOWFQPNXONMQH-OAQYLSRUSA-N 461.400 4.388 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1C 224725068 ZZKBSSMUCRRYHK-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224931974 YBGMJXSLWUZFOL-FQEVSTJZSA-N 466.003 4.132 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 224946281 ZNZHBNLPLUPKSK-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225404941 AQXRXEDIILJIJD-ZWKOTPCHSA-N 491.426 4.477 0 40 JIAB COc1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1 225500056 CXIGPRZPCCCMQW-IZZNHLLZSA-N 483.597 4.492 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225937701 RBVXYFXCNUNXCN-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2cccc3ncccc23)C1 257209324 BPYPLFUTTDRACU-JOCHJYFZSA-N 459.590 4.041 0 40 JIAB CC(C)[C@@H]1C[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2N1S(=O)(=O)c1ccc(Br)cc1 257341866 ZMFSUUKOIZWHBH-MNEFBYGVSA-N 487.460 4.494 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)cc1 260851140 GXYJCWAISOPJCQ-QGDZQMKYSA-N 489.645 4.372 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)c(OC)c1 408559001 KVTLWRUWJMWVCU-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408587185 RWSGPMCRMOQCTE-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB 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CC(=O)Oc1cc2oc(=O)c(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(C)c2cc1Cl 13727684 OOVBPWOWNQKCCO-UHFFFAOYSA-N 489.355 4.225 0 40 JIAB Cc1oc(-c2ccc(Cl)cc2)nc1Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21 15829331 WSNOMAOYESEFBJ-SFHVURJKSA-N 451.910 4.007 0 40 JIAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2ccc(C)cc2)c(OC)c1 15883948 WNCZYIOTLBKKPR-UHFFFAOYSA-N 454.548 4.114 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCC2 16480371 IMBJGAIYFPIGJG-UHFFFAOYSA-N 451.573 4.042 0 40 JIAB O=C(NCCC1=CCCCC1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17170011 ZWXPCHWHDFJJAW-HXUWFJFHSA-N 481.039 4.039 0 40 JIAB Cc1c(Cl)cccc1N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19831916 OBWWTBGYSAYDHZ-HSZRJFAPSA-N 464.993 4.441 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C)cc1OC 20005395 ROVMGUALVVXNCT-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)cc1Cl 20018137 XMRODURESLFLIY-OAHLLOKOSA-N 483.055 4.349 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OC 20035836 KGAUQGZMQHDOMY-HNNXBMFYSA-N 473.576 4.019 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20040402 FWQQRGVVTQHJMG-UHFFFAOYSA-N 481.412 4.028 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(F)cc1 20451104 GHGYOWDEZSPZRQ-SFHVURJKSA-N 456.539 4.048 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)CC1 20482308 OBNJTYRLEUOCAJ-UHFFFAOYSA-N 499.995 4.312 0 40 JIAB O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 20484833 NJQRCHVEPUNZSF-UHFFFAOYSA-N 472.375 4.131 0 40 JIAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC 22508840 ZPCCDAFPYXOADP-NRFANRHFSA-N 456.564 4.331 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(SC)cc2)cc1 22533856 GRXJBEHCMVZQIS-UHFFFAOYSA-N 488.606 4.458 0 40 JIAB COc1ccc(OC)c2sc(N(CCN3CCOCC3)C(=O)c3cccc(C(F)(F)F)c3)nc12 22998660 QEXGBKPXXDWEQV-UHFFFAOYSA-N 495.523 4.311 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)cc1 23053358 FNKNOTRPKCTUGE-UHFFFAOYSA-N 480.464 4.428 0 40 JIAB COc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 23128235 WCCFRRJURMJHKN-GOSISDBHSA-N 476.558 4.027 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCc2ccccc21 26110358 KLPCAFJRZRQCEI-QGZVFWFLSA-N 453.391 4.125 0 40 JIAB CCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)s1 26559212 XZSUCIXDKBDLRC-UHFFFAOYSA-N 450.611 4.063 0 40 JIAB COc1cc2nc(CN(C)Cc3cn(-c4ccccc4)nc3-c3ccccc3)[nH]c(=O)c2cc1OC 32547945 SXFJZNPVLCYPRL-UHFFFAOYSA-N 481.556 4.425 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3ccc(OC)c(OC)c3)o2)cc1 32904679 TZNRTTLVIAFWLW-SFHVURJKSA-N 455.536 4.218 0 40 JIAB COc1cc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2ccc(C)c(C)c2)cc(OC)c1OC 32957888 RHPDPMBDBYTNSL-UHFFFAOYSA-N 478.611 4.005 0 40 JIAB CCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114476 UWEMNMKHYZKSOG-UHFFFAOYSA-N 464.566 4.360 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc(OC)c1 33459244 VCBLJZAUSMIINU-QGMBQPNBSA-N 462.911 4.041 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(CC)cc2)CC1 33572327 OEUSZOCUADGTEV-UHFFFAOYSA-N 459.015 4.088 0 40 JIAB O=C(CSCc1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1)Nc1cccc2ccccc12 35310821 QNIIDSASEGEHTN-UHFFFAOYSA-N 474.521 4.139 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 35365912 NGOOMVFRDKJENK-BREKEBJCSA-N 479.646 4.443 0 40 JIAB biogenic C[C@H](Sc1ncnc2c1cnn2C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 36397069 KAWBZFXRAFTDFI-SCLBCKFNSA-N 466.954 4.468 0 40 JIAB O=C(N[C@H](C(=O)N1CCC2(CC1)OCCO2)c1ccccc1)C(c1ccccc1)c1ccccc1 36579848 KLCCFDQRGMUOFS-SANMLTNESA-N 470.569 4.042 0 40 JIAB CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(Br)cc1Cl 40139354 NMWTWJFROFQVKS-UHFFFAOYSA-N 467.813 4.123 0 40 JIAB Cc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)c(Cl)c1 41086090 XFUFBNNVHHSVJY-UHFFFAOYSA-N 458.956 4.444 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 44901518 YOMCZRPDPIUBCQ-QHCPKHFHSA-N 470.978 4.096 0 40 JIAB C[C@@H](C(=O)NC1CC1)N1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 62271406 RXIWIWSZCXMZMC-KRWDZBQOSA-N 493.702 4.261 0 40 JIAB CN1CCC(N(C)C[C@@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1 62640173 FAJRURZYDWZIAI-OAQYLSRUSA-N 489.991 4.404 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2C)c(Cl)c1 67322594 AUSWPVOUXQSQEG-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc2c1OCCO2 96114305 ZSZMOKPCYVEPRN-PXDATVDWSA-N 471.465 4.104 0 40 JIAB biogenic C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Cl)ccc3n2C)cc1 100861030 UONRNTJXLWSSRY-ZMCBVEOSSA-N 464.012 4.197 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222571479 MIVSSACCNGADSD-SCLBCKFNSA-N 489.421 4.433 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 222686485 DOTFFEURNOHVBM-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB C[C@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222730539 AJSOHVOHAMZQRB-AWEZNQCLSA-N 487.405 4.188 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1 222869677 UMPDJEXATDLTTE-SANMLTNESA-N 460.574 4.077 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)Cc1ccccc1Cl 223367039 YTROHQCJZASTJN-UHFFFAOYSA-N 495.881 4.458 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 224048599 IAGWYGVXMRTVAT-QGZVFWFLSA-N 458.986 4.376 0 40 JIAB CN(c1ccc(Cl)c(C(=O)NCc2ccccn2)c1)S(=O)(=O)c1ccc(Cl)cc1 224346544 GCAKONNVDZGWSN-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 224559960 UCDHVQSVLWJMQP-UHFFFAOYSA-N 450.582 4.289 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224662951 UIOOSURLIWCMIS-KRWDZBQOSA-N 474.985 4.212 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224795663 SJZDRFDTDNKEJI-UHFFFAOYSA-N 496.629 4.315 0 40 JIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C 225423093 WCDBSHPDMPMJQI-PKTZIBPZSA-N 499.662 4.077 0 40 JIAB CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257241545 HYKOMGIAOBWYSA-CPJSRVTESA-N 484.616 4.478 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 257301201 RXJWSQVQSLAAET-KAYWLYCHSA-N 452.595 4.437 0 40 JIAB Cc1cc(Nc2cc(CN3CCN(C(=O)Nc4c(Cl)cccc4Cl)CC3)nc(C)n2)[nH]n1 257314105 UVILHULTFQRGOU-UHFFFAOYSA-N 475.384 4.217 0 40 JIAB CC1(C)O[C@@H]2CC3(CCN(C(=O)c4ccc(Br)cc4)CC3)CO[C@]2(C)CC[C@H]1O 257340338 ZFOXWANCGQSGQM-WOIUINJBSA-N 466.416 4.169 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 260838975 GCBHUCOFLYTZPJ-NRFANRHFSA-N 460.596 4.050 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCCC2)cc1C 408611844 RWACFWMWVPBASP-UHFFFAOYSA-N 472.651 4.466 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 408629887 JTFNOSLDIWQORT-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 408661212 BLYWOMMLSXDNCL-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB C[C@H](C(=O)Nc1nccs1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408665547 TZNAZLINNPBVIC-ITYQHEIOSA-N 498.391 4.063 0 40 JIAB COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 408952360 KDDLYAUWUKTCTN-MOSHPQCFSA-N 467.474 4.255 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409076777 BVCZUCOHABSEKI-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3Cl)n2C)cc1 409156742 OZMKIURNNZBQGH-CYBMUJFWSA-N 460.943 4.126 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1Br 409357974 SJXVWUXCMJWZGP-SXGWCWSVSA-N 456.358 4.473 0 40 JIAB COc1ccc(NC(=O)N2CC[C@@](C)(O)[C@@H](NC(=O)C3CCCC3)[C@@H]2c2ccccc2)cc1 604383064 BXLCCMLGWDICAI-JCYRPKCISA-N 451.567 4.100 0 40 JIAB biogenic,in-vitro O=C1CN(Cc2ccccn2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643565303 BVLDIFXUISFKDR-UHFFFAOYSA-N 453.926 4.377 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)C[C@@H]2CCCCO2)Cc2ccccc21 643579700 HSZSMOUKJDMTJA-SANMLTNESA-N 478.637 4.018 0 40 JIAB CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc(OC)c(OC(C)C)cc1Br 680007 ZPFTVXHDCJPURH-SFHVURJKSA-N 455.349 4.168 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)sc2c1CCCC2 855950 XMFXMEBAODKEOG-ZRDIBKRKSA-N 474.604 4.347 0 40 JIAB COc1cccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)c1 876972 JDFCDSJTQAGKFN-UHFFFAOYSA-N 455.536 4.121 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc12 894324 XZYJOSFCFQLYGT-SANMLTNESA-N 462.557 4.332 0 40 JIAB Cc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1C 914855 FODQKUSIJISGDQ-UHFFFAOYSA-N 451.523 4.070 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccccc2)s1 916222 BVLYFAYLHHNOCL-UHFFFAOYSA-N 466.592 4.050 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccc(F)cc3)CC(=O)N21 2108527 RHVWBFNMFCNXLA-RBJSKKJNSA-N 483.543 4.243 0 40 JIAB biogenic CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2109240 WOMCBWAMDPTTPR-LGKCOBPISA-N 475.589 4.447 0 40 JIAB biogenic CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 2436622 UUCRNNGOHQXVHM-DEOSSOPVSA-N 464.562 4.477 0 40 JIAB COc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1F 2618436 BDIZBCFETKVLNU-UHFFFAOYSA-N 463.556 4.351 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)/C(=C/c2sccc2C)N=C1SCC(=O)N1CCOCC1 3500921 SVKKGAVTROSFPS-VBKFSLOCSA-N 492.022 4.054 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 6089910 JOKBODNXYGVKQX-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@H]1CCCO1 6443466 HQLBYKSCWVRGOA-LJQANCHMSA-N 465.575 4.001 0 40 JIAB COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Br)cc3)n2)cc1 8613690 XCTLWJKAMQKTGH-UHFFFAOYSA-N 466.357 4.107 0 40 JIAB COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 8683925 LUFFHHWOBPCABN-HNNXBMFYSA-N 472.588 4.361 0 40 JIAB aggregator C[C@H]1CCC[C@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)[C@@H]1C 8685486 AXMSAWKRPLZNDI-GOLKDFHYSA-N 470.591 4.197 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)ccc2C)cc1 8686968 JMPJDSIUDYNZFV-DEOSSOPVSA-N 495.601 4.198 0 40 JIAB Cc1ccc(CC(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 8724211 HHUFSKQSXJETNZ-UHFFFAOYSA-N 454.530 4.226 0 40 JIAB Cc1ccc(-c2nc(CC(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)cs2)cc1 8734322 FXBNOAMKPHOULI-QHCPKHFHSA-N 461.587 4.468 0 40 JIAB O=C1N(c2ccc(Br)cc2)[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 8828017 PHFHLKYFMSQASY-HOTGVXAUSA-N 475.286 4.080 0 40 JIAB CC(C)CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21 8840964 USRSOYHZQDIHFZ-UHFFFAOYSA-N 457.596 4.407 0 40 JIAB C[C@H]1Oc2ccc(NC(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)cc2NC1=O 8861218 PDJMLBUNYGKXLG-OAHLLOKOSA-N 475.530 4.037 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)CCc1ccccc1 8876176 WYENAOCVRLHAJH-MAUNHCGISA-N 493.673 4.313 0 40 JIAB biogenic O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 8986157 WZMKCTPVFAKWCJ-UHFFFAOYSA-N 452.580 4.272 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)C(c1ccc(Br)cc1)=NN2c1ccccc1 9108986 CDVYKAWKMMLYKS-FPOVZHCZSA-N 464.294 4.371 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(Cl)s3)C2=O)cc1 9172281 IZMZKKAKBQJPLL-UHFFFAOYSA-N 470.934 4.097 0 40 JIAB COC(=O)N1CCc2c(sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2C(N)=O)C1 9325327 QIKKSCAXWZCFSZ-UHFFFAOYSA-N 451.504 4.016 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cc4ccccc4)cc3)c2C(N)=O)C1 9347515 QVGILBMPKGDNGC-UHFFFAOYSA-N 463.559 4.205 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@@H](c3cccs3)C3CC3)c2)S1 9364644 GKEXWLPIHYRXSE-TZIWHRDSSA-N 484.647 4.298 0 40 JIAB C[C@@H](c1nnc(SCC(=O)c2ccc(O)cc2O)n1-c1ccc(F)cc1)N1CCCCC1 9396217 NPPRVZCQJXYZFL-HNNXBMFYSA-N 456.543 4.340 0 40 JIAB C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)cc2NC1=O 9459850 FVTLXTAIWNQOQO-CQSZACIVSA-N 497.960 4.063 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1NC(=O)c1ccco1 9467960 KKADOAAJJYLLKL-UHFFFAOYSA-N 482.543 4.350 0 40 JIAB Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1NC(=O)c1ccco1 9514108 GPYGHINTHZWLTM-UHFFFAOYSA-N 475.501 4.060 0 40 JIAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9514316 PXEGDZAHEGDVKD-UKILVPOCSA-N 486.959 4.190 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC[C@H]1COc2ccccc2O1 9546616 NSUACVNSRDKPQY-FQEVSTJZSA-N 476.533 4.122 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cc(OC)c1OC 9639458 ABALQASHHKVDTD-UHFFFAOYSA-N 468.487 4.378 0 40 JIAB CCc1ccc([C@H](NCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)C)cc1 9690982 FYSQYONBMNMREC-JOCHJYFZSA-N 452.020 4.078 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c(Cl)c1 9840404 XTABVWJWBYPJQM-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 9873828 QDKMMOIVNPZHBX-AWEZNQCLSA-N 461.513 4.400 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 10059879 IFZATWIWKKIZGO-UHFFFAOYSA-N 487.556 4.087 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10109536 QJPOHOCUXISKSL-MHZLTWQESA-N 471.601 4.400 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c1 10294280 MZSVYZQCHSJKTK-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(OCC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 10294712 QCAQHPHYCBNVTR-UHFFFAOYSA-N 472.538 4.457 0 40 JIAB Cc1cccn2cc(COc3ccc(C(=O)NCC(=O)Nc4ccc(F)c(F)c4F)cc3)nc12 10356067 KECZPSNRMWSGFA-UHFFFAOYSA-N 468.435 4.008 0 40 JIAB Cc1cc(C(=O)CSc2nnc(N3CCCC3)n2Cc2ccco2)c(C)n1CC(F)(F)F 11429628 JDPNCOJMKRMMTK-UHFFFAOYSA-N 467.517 4.475 0 40 JIAB CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OCC 11914274 NODCZXPIODELQG-QHCPKHFHSA-N 451.519 4.217 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2=O)c(OC)c1 12526683 GSAZFWQAOIEIKM-OAHLLOKOSA-N 477.483 4.314 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2Br)nc1 12553445 BOKGOTUBQLFJDD-UHFFFAOYSA-N 464.179 4.429 0 40 JIAB CN(CC(=O)Nc1ccc2c(c1)OCCCO2)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12774821 HGMMMMOZZYWQLG-UHFFFAOYSA-N 471.863 4.029 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](C)c1ccc(S(C)(=O)=O)cc1 12800670 DIVNQHYTBKASQY-HTAPYJJXSA-N 490.691 4.117 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 12915856 BOGKYFHLNHVGDF-KGLIPLIRSA-N 496.917 4.382 0 40 JIAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(Cc3ccc(OC(F)(F)F)cc3)s1)CS2 12923851 HITVRGDCDZQXPK-KSSFIOAISA-N 457.499 4.025 0 40 JIAB COc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2)cc1 13027062 QDIYPATVSZDKNM-BVAGGSTKSA-N 478.614 4.310 0 40 JIAB CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)c1 13095317 FQJZTAIFUFUMCY-UHFFFAOYSA-N 451.264 4.018 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)no1 13505755 HAEYWOBVBSTVKI-RUZDIDTESA-N 496.539 4.263 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13507516 RANIQYCSUWMDTQ-RUZDIDTESA-N 477.561 4.130 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2cccc(OC(C)C)c2)cc1C(=O)N1CCCCCC1 13673943 IXQNQZOFUQNNNP-UHFFFAOYSA-N 488.650 4.410 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1 14165150 ANBMMDVNVPWGCB-HXUWFJFHSA-N 465.579 4.148 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 14412987 FIGBZRKJGUSGCR-UHFFFAOYSA-N 458.923 4.204 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccccc3OC)OC2=O)ccc1OCC(=O)Nc1ccccc1 15264251 FBIOARJNUXVSKP-QNGOZBTKSA-N 472.497 4.456 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc2c(s1)-c1ccccc1OC2 17360319 PQMNAEQOPIHAAW-UHFFFAOYSA-N 456.545 4.050 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 17961363 BMANIRLVFARREJ-AWEZNQCLSA-N 485.831 4.381 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(Oc2ccccc2)c1 20674776 IRJWTERUMDEEJO-DQEYMECFSA-N 469.541 4.243 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 22248710 VYHXZKXDIHIBBE-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430290 UJRASFMFMDLEHB-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2ccc(F)cc2)cc1 22431589 DIJQBZJVQHSCSP-UHFFFAOYSA-N 492.576 4.140 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 22534499 OWTLYJCCNAQOEZ-KBMIEXCESA-N 480.586 4.227 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1 22806289 WBLZCCXFXNBRFS-SANMLTNESA-N 498.627 4.026 0 40 JIAB Cc1cc(C(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)c2c(C)noc2n1 22975210 MIMXWPWHYYFSCG-UHFFFAOYSA-N 498.948 4.401 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)n2)cc1OC 25052782 GPPCIEWETOUGNL-UHFFFAOYSA-N 498.539 4.030 0 40 JIAB Cc1nc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)sc1CC(N)=O 32871363 PQTQCEONEZBRQJ-KRWDZBQOSA-N 455.630 4.452 0 40 JIAB O=C(Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1)c1cccc(Br)c1 33067757 SDHYOPFJBZSXIO-UHFFFAOYSA-N 450.292 4.288 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccc(F)cc3)n2)cc1 41104909 QIZDZICAAPHLKR-HXUWFJFHSA-N 478.549 4.466 0 40 JIAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccncc4)n3)cn2)cc1 49155251 CQAZUQGTSRMLKW-NRFANRHFSA-N 456.506 4.125 0 40 JIAB biogenic,in-vitro Cn1ccnc1COc1ccc(NC(=O)c2cccc(-n3cc(Br)cn3)c2)cc1 58230261 VJUSSTDVHXEKLY-UHFFFAOYSA-N 452.312 4.200 0 40 JIAB COc1ccc(N(CCC(=O)N(Cc2cccnc2)C2CC2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 69885926 GMAUDFTZQLVTKT-UHFFFAOYSA-N 493.629 4.484 0 40 JIAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c3)c2)n1 71768243 QXIRISGGEXRQDS-UHFFFAOYSA-N 491.983 4.231 0 40 JIAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 89633458 FGMXLPJDDNRUAO-XMMPIXPASA-N 484.021 4.335 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)cc1 222732530 DNBQWYNGACRXHX-SFHVURJKSA-N 466.559 4.082 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(Cl)cc2C)cc1 223601349 IWWIJXIKNVTCDG-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223898465 NKZRKYDNMOVMOR-GOSISDBHSA-N 454.542 4.006 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1C 224343502 KXPXSNLSWAURBT-UHFFFAOYSA-N 493.629 4.418 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 224545088 FOBBPDIHFOSCOR-SFHVURJKSA-N 454.548 4.131 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224775825 UYQPJBCBCIKSDP-QGZVFWFLSA-N 456.539 4.146 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224845198 UZWGSKLSXMCCGV-UHFFFAOYSA-N 480.630 4.470 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224958127 VPLCTCIWZOZFRK-XMMPIXPASA-N 478.564 4.378 0 40 JIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C 225293346 KTKWFTCQWHIBLW-LOSJGSFVSA-N 493.633 4.290 0 40 JIAB COc1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1 225511768 PERMHZGAUYVVJR-FTJBHMTQSA-N 483.597 4.492 0 40 JIAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccc(Cl)cc2)CCOCC1 225580233 RHMJGMBGZROUEE-UHFFFAOYSA-N 458.986 4.128 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCC3(CC2)C[C@@H](Cc2ccccc2)N(C)C3=O)cn1 257230129 GAYHGKGBGXTJOG-JOCHJYFZSA-N 470.573 4.273 0 40 JIAB Cc1cc(C(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)on1 257238380 HKSLPTHEUKDWNB-XMMPIXPASA-N 459.974 4.340 0 40 JIAB CC1(C(=O)N2CCC(c3cccc(Cc4ccccc4)n3)CC2)CCN(c2ncccn2)CC1 257300509 RUOHBUWVWXSZNI-UHFFFAOYSA-N 455.606 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2cccc(Cl)c2)cc1 260796117 VGFQHDVJANEJGC-SFHVURJKSA-N 472.994 4.464 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)c1ccccc1F 408560314 OMBAQFOWFRPCJH-UHFFFAOYSA-N 454.523 4.224 0 40 JIAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)CCCC2=O)cc1 408649136 KKZONBHLHQSLCX-CYBMUJFWSA-N 463.317 4.170 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 408654281 BDGNNISCVUWGNL-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]2C1 408655354 CSULJQXOOAMDTR-JSNMRZPZSA-N 454.910 4.061 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1C 408659443 VVYWTBNQECAGJB-POCHDABASA-N 464.949 4.394 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408669439 WCIFPAPUHHJRJF-VXKWHMMOSA-N 460.530 4.063 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@@H]1c1ccc(C)cc1 408831030 ZFKRBDVDHUFNOV-LJJBLSSYSA-N 497.016 4.159 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Cl)c1OC 408874115 YUFKXGJYKMBKFM-SXGWCWSVSA-N 450.875 4.171 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccc(F)cc1 409139388 ADZMZRMEOWOQSV-LZYBPNLTSA-N 496.310 4.297 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409144002 NTKYTXRTTKZNKN-CPNJWEJPSA-N 490.965 4.439 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c1OC 409221920 BQOWTMCKHYLIGV-LZYBPNLTSA-N 450.875 4.171 0 40 JIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)c1 409361451 CFESWMDJGFBHEY-ZSOIEALJSA-N 482.299 4.176 0 40 JIAB O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NC1CCN(Cc2ccccc2)CC1 575616856 RVYICLORNLSJKK-UHFFFAOYSA-N 490.658 4.442 0 40 JIAB Cc1csc(Nc2cc([C@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)nc(C)n2)n1 585291763 FSVOVPFANFFVSG-SQUSKLHYSA-N 451.600 4.411 0 40 JIAB CCc1nnsc1C(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912824 OHLPMIKTBOCAAD-UHFFFAOYSA-N 485.698 4.484 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(Cl)cn2)CN(C)C(=O)c2cccc(c2)OCC1 2037989221 ZYHZLLYLDZKKCE-HHHXNRCGSA-N 499.055 4.253 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 914814 IPGKCZZVELRAAU-UHFFFAOYSA-N 490.581 4.323 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1 2376218 GKRGPXWHUVXKEC-LMSRTUJASA-N 494.572 4.026 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2ccccc21)Nc1cccc(Cl)c1 2690997 HIOSUSFSBQAICG-UHFFFAOYSA-N 452.919 4.126 0 40 JIAB COc1ccc(CNC(=O)COC(=O)CSc2cc(C)c(Br)cc2C)cc1 3363926 SEVAHYZOWTYEFO-UHFFFAOYSA-N 452.370 4.026 0 40 JIAB CCC(=O)c1ccc2c(c1)OCCOCCOc1cc(C(=O)CC)ccc1OCCOCCO2 4175011 JSWFNJXBPTUBMA-UHFFFAOYSA-N 472.534 4.134 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3OC)n2Cc2ccccc2)s1 6860996 JVBSTQHTXIBYIR-UHFFFAOYSA-N 466.592 4.147 0 40 JIAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)nc(-c2ccncc2)n1 8623026 GRFAXFNAOPHYFH-BDTNDASRSA-N 450.631 4.328 0 40 JIAB biogenic,in-vitro O=C1c2ccccc2C(=O)N1CSc1nc2ccc(Br)cc2c(=O)n1Cc1ccco1 8825290 IPBFYXZQTCZYFI-UHFFFAOYSA-N 496.342 4.146 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)COc1ccccc1 8888329 RKLLFBVQBABQKQ-UHFFFAOYSA-N 456.545 4.283 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 8994555 GBJCTGFCFLVPRY-IBGZPJMESA-N 489.977 4.203 0 40 JIAB COc1cc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)c(OC)cc1NC(=O)c1ccccc1 9095573 CYMXWOPSUKUMDK-UHFFFAOYSA-N 477.517 4.040 0 40 JIAB Cc1cccc(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1C 9115463 DTCYZBDJGMYDQY-UHFFFAOYSA-N 492.601 4.187 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc(OC)c1OC 9285897 YZEAWFTUFXHQAG-UHFFFAOYSA-N 489.572 4.236 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(-n2cnc3ccccc32)cc1 9339136 GBYBKKHGHGOEIR-UHFFFAOYSA-N 490.585 4.461 0 40 JIAB COc1cc(OC)c([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccccn2)cc1OC 9450725 SMPDBWBJKLUDIN-QFIPXVFZSA-N 462.433 4.103 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)n1C 9576151 RQCDJETUKSQPQG-OAHLLOKOSA-N 453.593 4.492 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1OC 9632258 DOIXKXSJWBSAEC-UHFFFAOYSA-N 466.588 4.422 0 40 JIAB O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9723954 VPTNTISPGVRQFM-UHFFFAOYSA-N 477.586 4.006 0 40 JIAB O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)N1CCN(c2ccccn2)CC1 9792554 XQZMUCVMOZQMNW-UHFFFAOYSA-N 462.623 4.151 0 40 JIAB C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)N[C@H]1CCCc2ccccc21 9884472 DVJALWFQXMQHCS-KDOFPFPSSA-N 470.978 4.410 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)ccc1OCCC(C)C 11916934 GXOFOAFQWOOFEO-XMMPIXPASA-N 465.546 4.463 0 40 JIAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(Br)cc3F)cnc12 12415016 FHKFTRLFMKJBHP-UHFFFAOYSA-N 461.316 4.163 0 40 JIAB CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12495177 YOGKZSBKWKTSAD-WOSRLPQWSA-N 452.376 4.213 0 40 JIAB CCCCc1ccc(C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 12568214 YCVMPLZTYRWOAH-NRFANRHFSA-N 463.983 4.262 0 40 JIAB COc1cc(C(=O)N[C@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1 12647748 YQJCGOSZHGBIBN-FQEVSTJZSA-N 450.466 4.105 0 40 JIAB COc1ccc(N(CCC(N)=O)C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)cc1 12778688 AOUGFJGEMUVXMI-UHFFFAOYSA-N 472.570 4.306 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@H](C)C(=O)N3CCC[C@H](C)C3)nc2c1 12912781 KFXPXARSRPQNDH-RBUKOAKNSA-N 493.629 4.165 0 40 JIAB O=c1nc(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)[nH]c2sc3c(c12)CCCC3 13040036 SAVNQBRZTLSHDR-UHFFFAOYSA-N 483.947 4.253 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)cc12 13141925 SCJNEXJIJFTUHC-UHFFFAOYSA-N 452.463 4.345 0 40 JIAB O=S(=O)(c1ccccc1F)N1CCN(Cc2csc(-c3ccccc3Cl)n2)CC1 13146440 DMVGKCYENNHNMK-UHFFFAOYSA-N 451.976 4.109 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)s1 13388148 JLPUWJYWFDVOJC-CHWSQXEVSA-N 487.632 4.121 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)cc1F 13507024 QUNKFTGISZTDDT-VWLOTQADSA-N 495.526 4.429 0 40 JIAB O=C(/C=C/c1ccc(Br)o1)NCCc1nnc2c(C(F)(F)F)cc(Cl)cn12 13592421 BUYXQQDGOXDPRG-DUXPYHPUSA-N 463.641 4.129 0 40 JIAB CC(=O)Oc1cc2oc(=O)c(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(C)c2cc1Cl 13623802 FIYXCQGFLNXWPU-ZDUSSCGKSA-N 466.921 4.451 0 40 JIAB O=S(=O)(c1ccccc1F)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 15162838 BIIBGRNIJRHMRB-UHFFFAOYSA-N 454.552 4.008 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 16293320 ADABPJCCJMZXQG-HXUWFJFHSA-N 452.576 4.312 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cccc2ccccc12 16682392 SDXJPDCKLNZMNL-KMBIYUNPSA-N 493.588 4.433 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccccc1 16693479 PFXOEWJOYNOXOO-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 17725570 RGSQJIZCNZPSKV-MHZLTWQESA-N 466.497 4.235 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)NCc2cccs2)c1 19169139 KIMOQZCPFQQGJG-UHFFFAOYSA-N 451.367 4.241 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 19946277 QODGYIRLAOTBJK-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20010686 IGKNWSQCFQZMIN-SFHVURJKSA-N 472.994 4.417 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1 20079987 OPCACFONSGQUKC-SANMLTNESA-N 498.562 4.322 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3)nc(O)c2C1 20467763 YLXYJYFUTFZGRO-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB CCCN1CCN(Cc2ccc(OCC(=O)Nc3ccc(Br)cc3)c(OC)c2)CC1 22791423 CZJBRNZFZZOROV-UHFFFAOYSA-N 476.415 4.003 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)c1c(F)cccc1F 22851556 WGAYBJOLGOBASY-QFIPXVFZSA-N 483.490 4.126 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN([C@@H](C)c3nc4ccccc4s3)CC2)C1=O 22934820 VRMOJSUKLUJUPJ-SIBVEZHUSA-N 477.634 4.180 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 23968536 JIESAOBYPVLUEQ-FGZHOGPDSA-N 452.601 4.058 0 40 JIAB COc1ccc(-n2c(S[C@@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc2-c2ccncc2)cc1 24969266 OSWYBTRLURCHBB-KSZLIROESA-N 451.596 4.323 0 40 JIAB COc1ccccc1C(=O)N1CCN([C@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 26618721 RTOCCHKBUUMPDY-OAHLLOKOSA-N 460.456 4.283 0 40 JIAB COc1cc(CN(C(=O)c2cc(=O)c3cc(F)ccc3o2)c2ccccn2)cc(OC)c1OC 27989091 MLMZOHAOBAQREZ-UHFFFAOYSA-N 464.449 4.200 0 40 JIAB COc1cccc(-c2nc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cs2)c1OC 29508790 QABYMKYGOWKAOR-UHFFFAOYSA-N 457.983 4.439 0 40 JIAB CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1 30881072 WZGUMUWCDDGKBU-LSQMVHIFSA-N 469.651 4.062 0 40 JIAB biogenic,in-vitro O=C(c1cnn2c(-c3cccs3)ccnc12)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 31781927 VUBDFOWLFLQJPH-UHFFFAOYSA-N 471.508 4.435 0 40 JIAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622111 FVEZBEJEWLTTSJ-VWLOTQADSA-N 476.573 4.239 0 40 JIAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c1C 32640327 UHKUEZVSOKJRBB-RTBURBONSA-N 498.457 4.324 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3)CC2=O)cc1 33320851 OVTAAUOKSAZDRI-IFMALSPDSA-N 471.557 4.314 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1Cl 33325844 IVAPOANDAUBZAW-SFHVURJKSA-N 473.982 4.441 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccccn2)Cc2ccc(Cl)cc2)c(C)c1 33718450 FTXVLORINHJYGY-UHFFFAOYSA-N 472.010 4.168 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1F 33778466 PWQMKJLDRUWSNG-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1 34846872 GHVQWWPQIKZEKU-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2nnc3scc(-c4ccc(C)cc4)n23)cc(C(=O)OC)c1 35592676 BGTGLDQIPDTCJR-UHFFFAOYSA-N 496.570 4.070 0 40 JIAB COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@@H]23)cc1OC 36499330 DFILFLBFZIMCIO-PLNZQYKOSA-N 457.611 4.202 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 39772883 HECYDBDABJWODU-UHFFFAOYSA-N 476.042 4.365 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 43727041 IJNJJXJJBDJGHF-QYOOZWMWSA-N 498.510 4.241 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2C(=O)c2cccs2)CC1)Nc1ccccc1Cl 57292107 SSXWTZXNYMIBCT-UHFFFAOYSA-N 467.978 4.029 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(F)cc3)c(=O)c21 64817371 QGEOODBBUWOVKD-UHFFFAOYSA-N 479.581 4.456 0 40 JIAB Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1C 67219005 GCQINJBMUGEWSR-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21 68713330 DRYQMLRZINUAPF-VWLOTQADSA-N 496.357 4.344 0 40 JIAB O=c1c2sccc2n(Cc2ccc(Br)cc2F)c(=O)n1CCc1ccccc1 71327796 YPDVLCVVEVDNKV-UHFFFAOYSA-N 459.340 4.417 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)Nc1cccc(-n2cc[nH]c2=S)c1 72277350 NWYDQNPDUAVOJC-GOSISDBHSA-N 456.955 4.440 0 40 JIAB COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(OC)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96114756 SYJICBIPZJHSET-LJQANCHMSA-N 486.476 4.461 0 40 JIAB biogenic COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c(OC)c1 96116025 BWZHEZLWTVEFJZ-KRWDZBQOSA-N 460.438 4.329 0 40 JIAB biogenic O=C(Cc1ccccc1Br)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211725 RWGPBMHEYWRZEA-UHFFFAOYSA-N 459.775 4.384 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Cl)ccc21 100821114 XLJPKZCPIJVVAD-LNVKXUELSA-N 464.012 4.292 0 40 JIAB Cc1ccc(N2C(=O)NC(=O)/C(=C(\NCc3cccnc3)Nc3ccc(Cl)cc3)C2=O)c(C)c1 101378214 KMLRUTIBRJJMPJ-DQRAZIAOSA-N 475.936 4.048 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1OC 108897504 WLIASRLROWGXHZ-NWZZKEMCSA-N 458.580 4.059 0 40 JIAB CC(C)c1ccc([C@H]2c3c(-c4ccc(Br)cc4)nnc(O)c3Nc3nnnn32)cc1 112000019 DECNIYJBENTGJD-IBGZPJMESA-N 464.327 4.416 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 222743549 AQFRSPDQRQSYPH-KRWDZBQOSA-N 477.011 4.039 0 40 JIAB COc1cccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223571720 BJTBBCXLZVOIIE-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223634162 CTOKAXZWPHWRIQ-NRFANRHFSA-N 491.009 4.242 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223712899 MQKOGLFNBNCYFC-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224157942 ICYSUDWYKYGQEF-OAQYLSRUSA-N 453.004 4.005 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)cc1 224973082 OSSSKWLMDMZHPY-QHCPKHFHSA-N 459.612 4.259 0 40 JIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 225851679 OPHIIWHJBDNNGN-LJQANCHMSA-N 474.608 4.173 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 226019073 VBNNDNSEPDWJJO-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 226090412 OJJMMXGJOGZNER-UHFFFAOYSA-N 451.386 4.148 0 40 JIAB COc1ccc(NC(C)=O)cc1CNC(=O)CN1C[C@H]2CC[C@H](Cc3ccccc3Cl)[C@H]2C1 257249216 JHHYSOWBLWWZPX-KKLQWCBXSA-N 470.013 4.124 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 260798496 UEDRDZDVTZMYNN-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2)cc1C 408526386 BBOBJGOAGHDLKD-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1 408543341 ODPPXMKENZQPAY-UHFFFAOYSA-N 472.014 4.101 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408591082 IRHYATHTPIXSMG-VIFPVBQESA-N 485.709 4.427 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408615853 TVLPDABZSYSPEJ-GOSISDBHSA-N 477.948 4.270 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 408630435 UPHRZEOFBKVQLL-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 408656269 IQUXWPXAHNEDOG-UHFFFAOYSA-N 499.361 4.482 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)c3)C(=O)[C@@H]12 408669327 VWRWTAWOAIDMAK-SYMSJMEQSA-N 478.932 4.146 0 40 JIAB NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)NC3CCCCC3)cc2s1 408749515 QBNBCVGJOORKER-UHFFFAOYSA-N 468.604 4.189 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408920638 LDUBREMEZIINOT-UHFFFAOYSA-N 470.522 4.063 0 40 JIAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409062026 LZDXKLICKVSELU-XZOQPEGZSA-O 482.391 4.076 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21)N1CCOCC1 409127036 CDIFFYGCPSWBGP-BKUYFWCQSA-N 481.961 4.394 0 40 JIAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409168254 LYCZSPKFABXYHV-LICLKQGHSA-N 475.320 4.049 0 40 JIAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Br)c(O)c(Br)c3)C2=O)c1 409238554 LAUHADKHWBLUGL-OVCLIPMQSA-N 466.129 4.319 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2Cl)C(C)C)n1C 409356354 MRPJQQFKZRTFSB-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB COc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 409392244 QNEWIIXPJGPPET-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 409392666 SREBGNOBAWTXQT-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1O 409411138 DASYSPQOXKNYST-ZDUSSCGKSA-N 461.385 4.403 0 40 JIAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCC[C@H]4C(N)=O)CC3)n2)s1 585263410 HRTUYWAKVOZWPW-MOPGFXCFSA-N 455.628 4.232 0 40 JIAB Cc1cc(C)n(-c2cccc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)c2)n1 589718101 ACSGRFYCNQDELC-SFHVURJKSA-N 487.560 4.335 0 40 JIAB COc1cc([C@H]2SCC(=O)N2NC(=O)COc2c(Cl)cc(Cl)cc2Cl)ccc1O 1084172 NAYWXDBZGJTGMO-GOSISDBHSA-N 477.753 4.045 0 40 JIAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc(Br)cc1 1380604 SKFGMFDJLIAXBF-UHFFFAOYSA-N 482.304 4.488 0 40 JIAB COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c1 2693119 CDWDMEAQEASXSL-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB O=C(NCCCCCCNC(=O)c1ccc(Br)o1)c1ccc(Br)o1 3147266 TVHJTJLQWGEDIK-UHFFFAOYSA-N 462.138 4.118 0 40 JIAB COc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)cc1Cl 3250053 JNKWHNNKJZTWIJ-UHFFFAOYSA-N 468.893 4.053 0 40 JIAB C[C@H]1CCc2c(sc3nc(CSc4nnc(C[C@@H](C)c5ccccc5)n4N)[nH]c(=O)c23)C1 3363894 DLELUDWBHNHCJV-UONOGXRCSA-N 466.636 4.053 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3ccccc3F)cc2)cc1 3427913 BCLFXLWRMZLMHL-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@@H](CC)C(=O)N32)ccc1OC(C)=O 3636752 XZRJBLGWCLCPGQ-PZJWPPBQSA-N 474.579 4.249 0 40 JIAB COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6177054 NRNPDPJTICYYSF-UHFFFAOYSA-N 474.542 4.060 0 40 JIAB CCC[C@@H](CNC(=O)CSc1nnc(-c2ccco2)n1N)c1ccc(Cl)cc1Cl 8719123 MUEXRMIOTRKCJZ-LBPRGKRZSA-N 454.383 4.351 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1N)C(=O)Nc1cccc(Cl)c1Cl 8763027 YLYRMGJUICQELM-JTQLQIEISA-N 456.330 4.136 0 40 JIAB Cc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4F)ncc3Cl)sc2c1 8916825 BPTBFGVHGYFYMG-UHFFFAOYSA-N 476.942 4.413 0 40 JIAB C[C@]12C(=O)N(c3ccccc3C(=O)NC3CCCCC3)C(=O)N1CCc1c2[nH]c2ccccc12 8918320 FRSOUTBBHHABJL-MHZLTWQESA-N 456.546 4.471 0 40 JIAB biogenic CCOc1cc([C@H]2Nc3ccccc3C(=O)N2C[C@@H]2CCCO2)ccc1OCC(=O)N1CCCCC1 9206018 JCMPITFFJFKYSS-IDISGSTGSA-N 493.604 4.222 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1n[nH]c(=O)c3ccccc13)oc1ccccc12 9244699 SBORVCJGJWDEJA-ZDUSSCGKSA-N 457.442 4.015 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)COc3ccc(Cl)cc3)scc12 9381350 QYSYKRULBVUXJH-UHFFFAOYSA-N 483.933 4.295 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2C)c1 9444272 BOZJNZMAWARRTH-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 9483004 XMLNSBAXTCUXGB-QUCCMNQESA-N 465.981 4.360 0 40 JIAB COc1ccc(-c2noc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)n2)cc1OC 9608569 ZKWRSBMHEIRLEM-UHFFFAOYSA-N 490.607 4.006 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCOCC2)c1 9614581 BTGRAJLSLNBNEY-MUUNZHRXSA-N 481.552 4.248 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 9642319 FLCHWAQERDBYAU-UHFFFAOYSA-N 484.438 4.214 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1 9668820 KKEWTPVMUQTVDP-UHFFFAOYSA-N 452.532 4.071 0 40 JIAB O=C(OCc1nc(-c2cccs2)no1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9797898 VBUPOMSYSSYXJI-UHFFFAOYSA-N 489.962 4.287 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccccc1 9830289 BYFDIVQOGULERZ-UHFFFAOYSA-N 466.950 4.233 0 40 JIAB Cc1ccc2cc(COC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)c(Cl)nc2c1 9884505 UVGNWFSMMOODNA-OWJWWREXSA-N 457.958 4.377 0 40 JIAB CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(Cc1ccc(OCCC(C)C)cc1)c1c(C)cccc12 9925773 VIHRHBMHQZARMI-SANMLTNESA-N 494.617 4.122 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1-c1ccc(Cl)cc1 9987488 YKODRAHMSJLEJM-UHFFFAOYSA-N 493.976 4.426 0 40 JIAB COc1cc(C(=O)Nc2cccc(NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC 10060069 BKRWTXFJEFCZMF-UHFFFAOYSA-N 496.516 4.243 0 40 JIAB Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1 10218219 VBKUTQPIVKIJCB-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB COc1ccc(-c2nnc(SCCS(=O)(=O)c3ccc(Br)cc3)o2)cc1 10499343 ZBRKEHNIQAIEBT-UHFFFAOYSA-N 455.355 4.074 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 10542465 AZETWHIAESMSBO-UHFFFAOYSA-N 483.417 4.382 0 40 JIAB Cc1nc2ccc(O[C@H]3CCc4ccccc4N=C3O)cc2c(=O)n1-c1ccc2c(c1)OCO2 12296390 YKBUNUBLNSOVCO-QHCPKHFHSA-N 455.470 4.405 0 40 JIAB biogenic CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc1O2 12389214 VMWYQLCBRNPJLF-UHFFFAOYSA-N 477.344 4.357 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@H](CC(C)C)C(=O)NC(C)(C)C 12470523 WLDUBNWRMYNTJN-LJQANCHMSA-N 468.627 4.073 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1 12676117 PCNVWYRGESOCQX-UHFFFAOYSA-N 455.580 4.019 0 40 JIAB COc1ccc([C@@H](NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)C(C)C)cc1 12775237 ZNYRDHMYSVZIQR-FQEVSTJZSA-N 482.389 4.224 0 40 JIAB CCCn1c(S[C@H](C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccc(C)c1 12785639 FUVQKWZEDOWQST-QGZVFWFLSA-N 487.651 4.033 0 40 JIAB O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1cnn(-c2ccc(=O)[nH]n2)c1C(F)(F)F 12907239 CGTQVIKOTDUSKY-UHFFFAOYSA-N 496.165 4.008 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 12992879 PZQWWEATNRCFJI-INIZCTEOSA-N 482.787 4.003 0 40 JIAB Cc1cc(I)ccc1NC(=O)CN(Cc1ccco1)Cc1ccco1 12998655 SPOBWQTWBXQWNO-UHFFFAOYSA-N 450.276 4.427 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CC[C@@H](C)C5)CC2)cc1 13040334 DRTIOJPUNGYUIK-QGZVFWFLSA-N 470.664 4.450 0 40 JIAB O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)N(Cc1cccs1)c1ccc2c(c1)OCCO2 13100924 VWHVLSKNOGAJTI-UHFFFAOYSA-N 493.610 4.403 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1Cc1cccs1 13121454 QJMYPTIQNJFJDG-QHCPKHFHSA-N 453.589 4.243 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2cc(C)on2)c2cccnc2)cc1 13505733 WABJMOMXPHDSJZ-AREMUKBSSA-N 489.576 4.238 0 40 JIAB O=C(Cc1cccc2ccccc12)Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1 13552761 YBMHWKXJEGAZBN-UHFFFAOYSA-N 457.964 4.500 0 40 JIAB CCCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)cc1 13579016 VHBFFXCPRIAOLD-XZOQPEGZSA-N 494.544 4.267 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)c(OC)c1 13810274 COJFATAOPJMTAW-SFHVURJKSA-N 461.312 4.009 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1 15179938 QUPJGLYCUOQRNG-OAHLLOKOSA-N 461.609 4.019 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 15756648 JRVVWACAIQRINV-UHFFFAOYSA-N 451.548 4.471 0 40 JIAB O=C(Nc1nc(-c2ccncc2)cs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 16050902 FDJUOCQHNZENNL-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB CCc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 16162479 YQIJMZGCGKCECW-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB S=c1oc(-c2c(-c3ccccc3)c(-c3ccccc3)nn3nnnc23)nn1CN1CCCCC1 16491839 BINJBLOJXAAPNV-UHFFFAOYSA-N 470.562 4.483 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1OC 16960038 ASZGLWDRSKIRGF-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCOC(=O)[C@H](C(C)=O)C(c1ccc(OCc2ccccc2)c(C)c1)[C@H](C(C)=O)C(=O)OCC 17314490 KGDWLZWPIJPCFD-XMGLRAKGSA-N 468.546 4.194 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3c(s2)CCCCCC3)oc(C)c1C(C)=O 17712807 ZZKVFAVTKLJEOO-UHFFFAOYSA-N 461.536 4.483 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCc2ccccc2C1 19499605 VDVIQCAOTPMOHM-DEOSSOPVSA-N 456.594 4.424 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19499618 VQSPCDTWJLDJOJ-XMMPIXPASA-N 489.599 4.019 0 40 JIAB CCOc1ccc(-n2c(C)nnc2SCc2nc(-c3cc(OC)ccc3OC)no2)cc1 21168916 OITMEZGABJVFEB-UHFFFAOYSA-N 453.524 4.334 0 40 JIAB CCOc1cc(/C=C/C(=O)N[C@H](CN2CCOCC2)c2ccc(C)cc2)ccc1OC(F)F 21640510 KRKLLCLGSNGRHC-FTUXVVSKSA-N 460.521 4.198 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 22428041 KRFSWPQQIYGQBU-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CC[C@H](C)Sc4ccccc43)C2=O)cc1 22495806 JYGHVPIFTXOOOY-SSOJOUAXSA-N 451.592 4.495 0 40 JIAB CCn1ncc2c(C(=O)N3CCN(C)c4nc5ccccc5nc43)cc(-c3cccs3)nc21 22503362 ISVNTXULOIAZQQ-UHFFFAOYSA-N 455.547 4.220 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 22513888 FESNVTXYYKSHIW-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccccc4Br)c3=O)n2)cc1 23125857 HLGYJZNDBWMGIN-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607364 IZOBNGGOABATSL-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccccc1C(=O)NCC(F)(F)F 24768672 AEFLBZSRLLJRHP-UHFFFAOYSA-N 469.467 4.363 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nnnc2N3)cc1 28054595 XKPUIJRIKWCPBD-ZEQRLZLVSA-N 451.486 4.328 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1 32125165 DSGOBFLDWFOMMW-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB CCN(CC)c1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 32745082 LGWSBSVQCVQJMT-UHFFFAOYSA-N 489.638 4.124 0 40 JIAB O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2CSc2nc3ccccc3[nH]2)CC1 32967084 PIFAOGPMGRAQTF-UHFFFAOYSA-N 456.571 4.453 0 40 JIAB Cc1ccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087583 KWHJZNJTIVOVRT-UHFFFAOYSA-N 455.605 4.367 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cc(Oc3ccccc3)ncn2)CC1 33311969 TUFQEMGHWHYPHW-UHFFFAOYSA-N 471.605 4.266 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccc(OC(C)C)cc4)c3C)C2=O)o1 33772436 ALUGDIPKWVUZJH-XKZIYDEJSA-N 477.517 4.354 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)Nc1cccc(F)c1 35590650 FALRTHSLGSIHKQ-UHFFFAOYSA-N 467.501 4.037 0 40 JIAB Cc1ccccc1-c1noc(CN2CCN(C(=O)c3ccc(OCc4c(C)noc4C)cc3)CC2)n1 36392719 JOBOMGOYMCFDML-UHFFFAOYSA-N 487.560 4.187 0 40 JIAB COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@H](C)C4=C[C@@H]23)cc1OC 36499328 DFILFLBFZIMCIO-FFWHWSHLSA-N 457.611 4.202 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(C(=O)N(C)CCCCCc2cc(-c3ccccc3)n[nH]2)cc1 40146848 WQLQWDBUWDLLNJ-UHFFFAOYSA-N 468.623 4.248 0 40 JIAB COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@@H]1c1cccc(OCc2ccccn2)c1 40152357 ZGRVROPQDNMJNV-AREMUKBSSA-N 487.556 4.391 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)cc1 57425943 IZZAJCVXTHKTKM-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)c1C 58169885 UXLJGRUTXHTIFK-UHFFFAOYSA-N 476.602 4.014 0 40 JIAB C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@H](O)[C@@]21C 70680751 ACXRFOZINXTJCC-LABLHSEPSA-N 478.555 4.112 0 40 JIAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)C3CCCCC3)cc1)n2C 100860584 QSYXPAKDLYNVNK-WCWDXBQESA-N 457.621 4.243 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 103539219 ZJOISBMKYHNDBR-XPGKHFPBSA-N 492.531 4.262 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 107736754 XLEPLXNOPUWINN-INIZCTEOSA-N 475.574 4.199 0 40 JIAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 108948662 GWDDEMUETQLKKX-CXUHLZMHSA-N 466.309 4.464 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N1CCc2cc(Br)ccc21 222627254 GEYKEWHMGAVKHX-UHFFFAOYSA-N 493.423 4.028 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223279606 QVZNROFDGGWHNU-IBGZPJMESA-N 465.377 4.251 0 40 JIAB COc1ccc(CN(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)cc1 223556510 COKLJVWMYRGAQG-AREMUKBSSA-N 474.557 4.466 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 224283979 BKGHUVFTWXWULA-NSHDSACASA-N 450.866 4.161 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 224438873 FQLZPCSNCULHME-GOSISDBHSA-N 453.366 4.324 0 40 JIAB O=S(=O)(NCC1=N[C@H](c2ccccc2)c2ccccc2-n2cccc21)c1ccc2c(c1)OCCO2 225376461 JTFCORPAYPAITO-HHHXNRCGSA-N 485.565 4.119 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nnc(SCc4ccccc4)s3)C2)cc1 225530502 XHJMADFVKPVNMC-GOSISDBHSA-N 488.660 4.178 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(OC)c(C)c1 225846443 PVAAJJLMZAHLRM-QFIPXVFZSA-N 474.623 4.458 0 40 JIAB CS(=O)(=O)Nc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1Cl 225971117 XCDRNZWBPWEEPV-UHFFFAOYSA-N 484.021 4.259 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012086 NCEVVUIJDXGXDD-ROUUACIJSA-N 482.654 4.165 0 40 JIAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 245241210 YYCRUXPJEFBLHB-AQNXPRMDSA-N 484.961 4.370 0 40 JIAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)C2)n1 257228900 FVTYHOSEFRYXHW-SANMLTNESA-N 461.566 4.003 0 40 JIAB Cc1cc(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccccc2)nc(N2CCCCC2)n1 257251823 JSJSDGHCCWKBNX-HSZRJFAPSA-N 471.609 4.276 0 40 JIAB COc1ccc(C(=O)O)c(OCC(=O)N(CCc2ccccc2F)Cc2cccc(OC)c2OC)c1 257272197 NBKSEFCGGPBEAM-UHFFFAOYSA-N 497.519 4.200 0 40 JIAB CN(Cc1ccccn1)C(=O)c1nc([C@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 306139894 UDNVPPXHQMPHBN-NRFANRHFSA-N 453.546 4.021 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 408616175 WTJGEFDFSYUCBS-OAQYLSRUSA-N 471.557 4.234 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408621111 ODCLUPWHKAKOOX-JXMROGBWSA-N 475.614 4.267 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@@H]21 408638109 BEYVMAIIVCWNFU-RUHLTRSKSA-N 478.932 4.000 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408665206 OPNSSWVZDRQWJU-PTUXOGIPSA-N 472.541 4.026 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(OCC)c(OCC)c2)sc2c1CCCC2 408680217 PWGKACZPJQBIKX-UHFFFAOYSA-N 453.582 4.402 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408701046 QLWZNLUAMIMJLW-FQEVSTJZSA-N 488.606 4.035 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1Br 408806369 IXRCBVKCTGIRTK-UHFFFAOYSA-N 480.335 4.293 0 40 JIAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 409053460 KDMFWILMUPWQBC-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409055850 LDLWTTSSDWZJBT-MBVXVFGZSA-O 471.339 4.457 0 40 JIAB Cc1cccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)c1 409112165 FGOZQWXEZZNETJ-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 409173053 LFDGKXYEVHPLTP-UHFFFAOYSA-N 477.856 4.106 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Br)cc(Cl)c3O)C2=O)cc1 409237467 IUWYAXSSJKAXKE-CHHVJCJISA-N 497.754 4.492 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 409309587 JIUYIDDTJSJLEF-UHFFFAOYSA-N 479.602 4.435 0 40 JIAB Cc1cc(C)n(CCOc2cccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)c2)n1 585273202 YIPFTKSZBPFNFH-UHFFFAOYSA-N 453.558 4.124 0 40 JIAB COc1cccc(-n2nnc(C(=O)N3CCOCCOc4ccccc4Cc4cccc(c4)C3)c2C)c1 643563266 YRGDQLDTMJEMHB-UHFFFAOYSA-N 498.583 4.227 0 40 JIAB CN1CCCCCCCN(C(=O)c2csc(N)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583539 AFDZLNCERVIWSE-IRLDBZIGSA-N 470.639 4.594 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 687484 RSFONILGRWCPLC-CQSZACIVSA-N 473.986 4.182 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376301 CRHYJNHVBFWYCX-MHZLTWQESA-N 497.530 4.250 0 40 JIAB COc1ccc(NC(=O)[C@H](C(C)C)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)cc1 1418965 LPBPOLYSIIHQNW-SANMLTNESA-N 489.551 4.271 0 40 JIAB Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)Nc3cccc(Cl)c3)c(=O)c12 1787556 IDHFLIPUKUMEAW-UHFFFAOYSA-N 452.923 4.311 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(sc3ccccc32)c1=O 2687382 LTOZKNQWXLEZNM-UHFFFAOYSA-N 497.598 4.165 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccccc1C(F)(F)F 3260407 BSRXBXNSCBONOB-UHFFFAOYSA-N 456.420 4.284 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc2c1CCCC2 3302705 IQGDVXLUEVXLAP-UHFFFAOYSA-N 453.516 4.458 0 40 JIAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 6135079 IKZFNIAMQFYRSM-GOTSBHOMSA-N 468.594 4.397 0 40 JIAB COc1ccccc1CNC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 8299015 NGOADVJQBSZMTE-SDUSCBPUSA-N 487.648 4.278 0 40 JIAB biogenic,in-vitro Nn1c(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccccc1Cl 8719404 BFRXBKGQQIUVGD-UHFFFAOYSA-N 463.950 4.274 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccsc2)c1 8829290 SGZXYBKDVXNOAU-QHCPKHFHSA-N 461.591 4.490 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3Cl)c3ccccc32)cc1OC 8922031 CWRCEPTWNNGJSN-RUZDIDTESA-N 451.906 4.365 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Br)o1)NC(=O)NC12CC3CC(CC(C3)C1)C2 9120365 DBOVSYXSFKWASW-UHFFFAOYSA-N 491.411 4.386 0 40 JIAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3cccc(F)c3)c2cc1OC 9228302 GIDUZGOEHFOZFI-UHFFFAOYSA-N 461.493 4.409 0 40 JIAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9239189 ZHCLPJPEJZMREE-UXHICEINSA-N 457.987 4.463 0 40 JIAB O=C(Nc1ccccc1F)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295221 FHTBAEPPSGEQNW-FCHUYYIVSA-N 461.522 4.394 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3C)s2)c1 9305998 VJVWJHHZYOHWSI-UHFFFAOYSA-N 459.593 4.270 0 40 JIAB CCn1c(SCC(=O)N2CCNC2=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9516763 GHEQXSBTCBTMCG-UHFFFAOYSA-N 472.574 4.133 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1cccc(Cl)c1 9517714 BMEVNVWFWITGIU-UHFFFAOYSA-N 467.938 4.376 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nc3ccccc3c(=O)n2-c2ccccc2)n1 9716034 TTYHXOVJUBHVDM-UHFFFAOYSA-N 467.558 4.497 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(Br)c3)n2-n2cccc2)cc1 9738096 KMBPGRSCLLKUNL-UHFFFAOYSA-N 498.406 4.484 0 40 JIAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 9833227 NKLOKYNUFALPND-LGVFNWMJSA-N 470.447 4.370 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc([C@H](CC)N(C)C)n2Cc2ccccc2)c1C 10021804 JLAWTHPUICRERI-IBGZPJMESA-N 483.638 4.436 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCc1ccc(F)cc1 10041670 YUJJELUFQLMCSY-XYOKQWHBSA-N 456.543 4.076 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)o2)c1 10220639 JBGQPKYMTRTKKP-UHFFFAOYSA-N 454.552 4.169 0 40 JIAB COc1ccc(NC(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 12344875 FAUMAJIZDSZZAP-QHCPKHFHSA-N 467.522 4.168 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2cccc(C)c2)s1 12474030 OHAWRHWOYKXNPF-UHFFFAOYSA-N 483.598 4.472 0 40 JIAB CCCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O 12474365 BKLMKENZWNTTIQ-UHFFFAOYSA-N 453.608 4.183 0 40 JIAB Cc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1 12532973 FTRSHOMZGGURHG-JTSKRJEESA-N 470.982 4.284 0 40 JIAB CN(CCCNC(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccccc1 12543888 HBVQBKALNSCFBK-UHFFFAOYSA-N 461.385 4.234 0 40 JIAB O=C(Nc1cc2c(cc1Cl)OCO2)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12552349 QIYPFGJXOHQLRR-UHFFFAOYSA-N 482.345 4.456 0 40 JIAB CCc1ccccc1Nc1nc(N)nc(CSc2nnc(N3CCCCC3)n2Cc2ccco2)n1 12642884 JWFASVZVJPYXFC-UHFFFAOYSA-N 491.625 4.275 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 12796127 MPDICZPOXVYAFH-JLHYYAGUSA-N 467.572 4.040 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)N(c2ccc(C)c(F)c2)c2nc3ccccc3s2)CC1 12821771 MYUYCCPOMKXWKE-UHFFFAOYSA-N 461.584 4.470 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 12870637 ISSRXLYHJKAISM-BXKTYXQLSA-N 454.592 4.190 0 40 JIAB biogenic COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC(C)(C)[C@H]1C(=O)N[C@H](C)CCc1ccccc1 12870649 ISSRXLYHJKAISM-YFMCZXFPSA-N 454.592 4.190 0 40 JIAB biogenic CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)Cc1ccc2ccccc2c1 13121465 RYRCVDRHVXUSRU-UHFFFAOYSA-N 472.010 4.348 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccc(F)c2)o1 13505995 GKLDXJVECAPVNV-HSZRJFAPSA-N 483.565 4.352 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 13633296 DKPBNPXTGWEMDW-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB CC[C@@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(F)cc1)S(C)(=O)=O 13715354 XXTXUSPUEJHASL-IBGZPJMESA-N 459.008 4.073 0 40 JIAB COc1cccc(-n2nc(C)c(CCC(=O)NCC(=O)Nc3ccc(Br)cc3C)c2C)c1 14239306 YNBQHOMNTGYTDA-UHFFFAOYSA-N 499.409 4.256 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)n2)c1 14240971 BIPIDMXNANWVGC-HXUWFJFHSA-N 457.527 4.360 0 40 JIAB Cc1cc(C(=O)COc2ccc(N3CCCC3=O)cc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 14253388 OVUZHZHUBZYMRH-UHFFFAOYSA-N 498.583 4.280 0 40 JIAB Cc1cc(C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)c(C)n1CCC(C)C 14358899 BFCQGOVSGDDSRB-UHFFFAOYSA-N 483.030 4.087 0 40 JIAB CCOC(=O)c1c(N[C@@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc(C(C)=O)c1C 15922429 DQUYZVLPYIVLHA-HXUWFJFHSA-N 454.504 4.080 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCSC)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 15971712 UZAGMHTVNWVYRT-VLVQHTJOSA-N 490.025 4.183 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)N1CCC(c2ccccc2)=N1 16044240 SHPBZBIWWFXZMV-UHFFFAOYSA-N 476.508 4.393 0 40 JIAB CC(C)CCN(C(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 17971107 XOXJSYLTNUBHGT-YDXVBCDDSA-N 499.055 4.124 0 40 JIAB CC(=O)N(c1nc(COC(=O)CCN2C(=O)COc3ccccc32)cs1)c1ccc(C)cc1C 17990068 GXGSRQGTNOWGMG-UHFFFAOYSA-N 479.558 4.303 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc12 19134632 UZWGEFSDVVYUBB-MHZLTWQESA-N 476.584 4.327 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1C 19856035 MXRACAGNTAFSBF-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1OC 20049246 UTHBIEJBZJVQKU-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1 20110301 OLGISWMBLGTZHO-UHFFFAOYSA-N 477.586 4.210 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 20455320 KEPNNZMLOUPCSR-NRFANRHFSA-N 497.455 4.436 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)ccc1Cl 20495908 VSCZQKFLOQVNQQ-UHFFFAOYSA-N 452.960 4.045 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22275179 RWEYALMSJLSNKT-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCN(Cc2cccc3ccccc23)CC1 22358467 DFVSLVNYKHYKQF-UHFFFAOYSA-N 462.550 4.465 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N(Cc3ccc(F)cc3)C3CCCCC3)CC2)c1C 22920120 RGWPEFJABLQBMA-UHFFFAOYSA-N 494.655 4.360 0 40 JIAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612759 NHOOBCHYCALZAQ-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB CCCSc1ncc(Br)c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)n1 27794792 YZVMCQOCRLAKCM-UHFFFAOYSA-N 487.426 4.007 0 40 JIAB Cc1cccc(-c2nnc([C@@H](C)N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)o2)c1 30592503 JADMTQAYZLAIPD-OAHLLOKOSA-N 481.405 4.419 0 40 JIAB Cc1sc2nc([C@@H](C)Sc3nc(O)c4cnn(-c5ccccc5)c4n3)[nH]c(=O)c2c1C 32668002 VSAXWNMIRXBVKK-GFCCVEGCSA-N 450.549 4.289 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)c2cc3c(C)nn(CC(C)C)c3s2)c1 32745366 AJPGMUGGBQPCIW-AWEZNQCLSA-N 459.568 4.114 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@H](O)CO[C@@H]1CCCc2ccccc21)NCc1ccc(F)cc1 32888294 WZRGDAQADOECRL-WNCULLNHSA-N 487.575 4.489 0 40 JIAB Cc1ccc(OCc2nc(C)c(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)s2)cc1 32906094 YENOJCORAVTMFT-UHFFFAOYSA-N 453.549 4.142 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccc([C@@H]4C[C@@H]4C)o3)ccc2Cl)C[C@@H](C)O1 32970147 WLKDQEPHWZXVER-YIOZNXECSA-N 481.014 4.127 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3nc(C4CC4)no3)c(=O)c1n2CC(=O)Nc1cccc(Cl)c1 33281216 FJHDTNVVWVWMLW-UHFFFAOYSA-N 488.935 4.260 0 40 JIAB CCOc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)ccc1OC(C)=O 33763145 UJUMCZNBAFMGMJ-YBEGLDIGSA-N 473.279 4.280 0 40 JIAB CC(C)c1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc23)cc1 35425007 FCUVKQYHVNODHI-UHFFFAOYSA-N 497.511 4.327 0 40 JIAB Cc1ccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(C)c(C)c5)CC4)nc3s2)cc1 35509698 WQZIHNVWFRFIEX-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(F)cc4)no3)CC2)cc1OC(F)F 35671663 MJJKVXVHWJTXAN-UHFFFAOYSA-N 483.468 4.054 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 38510775 DBJNUPOHOWJUGO-UHFFFAOYSA-N 484.581 4.365 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCc2ccccc21 46027709 CQDUVENKJDMHQY-UHFFFAOYSA-N 463.603 4.123 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57429029 XCNJHQATPMCAFH-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)c1 57492090 PRLTWXUAQULZNI-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C(C)C)c5)nc34)n2)c1 57503178 VKAGHLPZTZNDCN-UHFFFAOYSA-N 468.517 4.284 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)nc1O 64774873 JLTRIMGHJKEUAP-UHFFFAOYSA-N 451.552 4.167 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(C)cc3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817184 BGUGQBICJLHJFF-UHFFFAOYSA-N 496.036 4.340 0 40 JIAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)c1 72009874 AOCYZQAPXUCYCT-MHZLTWQESA-N 483.503 4.294 0 40 JIAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(OCc4ccccc4)cc3)n2)c(F)c1 72406465 RAIFGNWKQZMWSE-UHFFFAOYSA-N 459.477 4.276 0 40 JIAB O=C(C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1 96191951 CGDFOJKIKUQAIK-PZJWPPBQSA-N 474.314 4.066 0 40 JIAB Cc1ccc2nc3c(cc(C(=O)NCCC(c4ccccc4)c4ccccc4)n3C)c(=O)n2c1 96347362 BJQKDSWFHCWITO-UHFFFAOYSA-N 450.542 4.447 0 40 JIAB COc1ccc2c(c1)C(=O)N(c1ccccc1)C(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O 100337107 RMCPSKHLYGTBCV-JJIBRWJFSA-N 480.524 4.133 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1Cl 139139853 MUHCZKPFIBLEJQ-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 222869366 BHIKJMAYLRADCJ-UHFFFAOYSA-N 456.995 4.351 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1CCN1CCOCC1 223155607 ZUZPYOIZEVVVIK-SVBPBHIXSA-N 483.641 4.330 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223722993 VRRLKRPFTZZIBT-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 223950517 DPUIENMVEDVYQV-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 224075792 XISLVGYWWBTYHP-HNNXBMFYSA-N 465.363 4.299 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)c1 224797801 SWVGXUCFKPSINR-UHFFFAOYSA-N 496.629 4.340 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224935615 DJNSMYOPFHKUCL-HSZRJFAPSA-N 470.610 4.225 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 224960660 NCBWISYCDRFKAI-UHFFFAOYSA-N 469.651 4.290 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccc1)Nc1ccccc1 225510243 NJZFICGDCOVXOT-DQEYMECFSA-N 453.571 4.484 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225791371 MSXGIJUBDPVQQT-LJQANCHMSA-N 458.609 4.314 0 40 JIAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1 225934175 KSGOKQMWHCUQGZ-UHFFFAOYSA-N 455.971 4.246 0 40 JIAB CCOC(=O)[C@@H]1N[C@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@]2(c2ccc(Cl)cc2)[C@H]1O 245227280 JHVVVRIMGLOIJA-PEISPCAHSA-N 484.383 4.125 0 40 JIAB CCCOc1ccc(C=c2sc3nc(-c4ccccc4Br)nn3c2=O)cc1OCC 254652496 BGYODJZKAUAYEM-UHFFFAOYSA-N 486.391 4.316 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1 257301033 RWQWSBBPNQOWSF-QHWMMSMNSA-N 487.568 4.437 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)COc3ncnc4ccccc34)C2)o1 257303744 SIMVVIMSMIRYTA-LJQANCHMSA-N 458.518 4.002 0 40 JIAB Cc1cccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccccc3OC(C)C)CC2)c1 257313365 USCLTWJCFKJDPK-CUYJMHBOSA-N 482.621 4.270 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3C)CC2=O)cc1 408579124 MWRUXQNJBLXYPO-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCC(=O)OC(C)C 408605216 XOONNBFGHNARHS-MTJSOVHGSA-N 498.557 4.009 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 408617960 IDERYONZDGZGSZ-UHFFFAOYSA-N 484.599 4.166 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C 408651669 NTWCXXAEZNJYOK-IJPOMDLSSA-N 488.971 4.250 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408672507 VEPSSRADIWMRBS-UXPWSPDFSA-N 478.932 4.063 0 40 JIAB CC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@@](O)(COc2ccc(F)c(C)c2)C1 585282396 JDVNILWSKLWITK-FKCDAAJZSA-N 454.586 4.135 0 40 JIAB CCS(=O)(=O)N1CCC([C@@H](C)N(C)C(=O)c2nc(-c3cccc(C(F)(F)F)c3)oc2C)CC1 622603272 YAUWWUXQGZTYSI-CQSZACIVSA-N 487.544 4.191 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3cccc(N(C)C)c3)Cc3ccccc31)N2C 643577329 LBLXSHWICDTOCN-NOZRDPDXSA-N 492.664 4.160 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc4c(c3)OCO4)C(C)C)n2C)c1 687524 IYUNXAHICQUMBQ-QFIPXVFZSA-N 495.605 4.019 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914149 FKXRLDNLRBLIHD-UHFFFAOYSA-N 496.610 4.314 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 921459 JNGCVKWKWJWBHP-XMMPIXPASA-N 462.525 4.461 0 40 JIAB Cc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)cc1 2375719 XLSNVKZXRWHOFL-UHFFFAOYSA-N 452.580 4.127 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3)Nc1ccc2c(c1)OCO2 2409416 CDGZCLPYRGJINJ-UHFFFAOYSA-N 495.582 4.438 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2410744 XZWCBPKCGOACNU-UZLBHIALSA-N 470.319 4.288 0 40 JIAB Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3cc(Br)cn3)s2)n1 2809414 OUCOALJKAXPEEQ-UHFFFAOYSA-N 468.743 4.326 0 40 JIAB O=C(CSc1ncnc2sc3c(c12)CCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3542361 PVHKPVFSZNCMLI-UHFFFAOYSA-N 473.645 4.330 0 40 JIAB Cc1ccc(NC(=O)c2cc(I)cc(I)c2O)cc1 4014108 SJEVPUZIVUJQPK-UHFFFAOYSA-N 479.055 4.162 0 40 JIAB O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)C3CCCCC3)C[C@H]12 4235882 MZCLJAKIGDUDKD-JOCHJYFZSA-N 451.954 4.192 0 40 JIAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCCCCC2)cc1 6300852 XALBVNBXWIFQRW-VWLOTQADSA-N 472.593 4.154 0 40 JIAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCc1ccco1 6444225 CSZIMUSZHZHDRC-UHFFFAOYSA-N 475.570 4.278 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(OC)c(OC)cc2C)cc1 8772338 FJZMBMBDURGCQG-UHFFFAOYSA-N 454.548 4.480 0 40 JIAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(OCC(C)C)c(OC)c1 8869389 DOOPCODXCZFLOJ-HSZRJFAPSA-N 451.519 4.418 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccc(CN2CCCC2)cc1 8898069 SZZVMVDWRKQILT-UHFFFAOYSA-N 458.587 4.037 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)cc1 8915253 MOBWCFHRJLZEBR-SFHVURJKSA-N 454.548 4.307 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 9095687 JWABNXSZQHCZII-UHFFFAOYSA-N 488.993 4.196 0 40 JIAB Cc1ccc(C)c(-n2cnnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)c1 9117719 ATCXVBYBJIPZRO-UHFFFAOYSA-N 475.574 4.162 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 9219893 YOBWVVIKSSKNNJ-HSZRJFAPSA-N 495.004 4.418 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)n2c1 9378176 YMIRJRWODVETAU-NRFANRHFSA-N 478.549 4.241 0 40 JIAB CCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)ccc1O 9409112 QPOBKGPHWPUBML-DEOSSOPVSA-N 451.523 4.247 0 40 JIAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc12 9427512 CHIVJPKDQSYHAE-AWEZNQCLSA-N 459.593 4.286 0 40 JIAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1 9509760 VMQRJDPPKSIOPA-FQEVSTJZSA-N 456.589 4.170 0 40 JIAB O=C(CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2ccccc2c1 9580260 DNPRXLOPQMJOPF-UHFFFAOYSA-N 458.514 4.409 0 40 JIAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC(C)C)cc(OC)c1OC 9586960 MBCQPZPJJCUTMY-LDADJPATSA-N 490.556 4.429 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 9596256 NAQHVDPBHLTPRM-HSZRJFAPSA-N 471.586 4.260 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl)Nc1ccc2c(c1)OCO2 9632739 HIODLNNPHDJUIV-UHFFFAOYSA-N 465.918 4.499 0 40 JIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 9721638 GTARTRCXNLYMNW-UHFFFAOYSA-N 469.950 4.285 0 40 JIAB CCn1c(S[C@H](C(=O)N(C)C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9950019 UCHYWFFQEMYBGO-QFIPXVFZSA-N 486.663 4.152 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc(Cl)c(C(F)(F)F)c1 10281018 FSZSJZUFOQJHIB-UHFFFAOYSA-N 498.951 4.314 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10314232 UJSHAFYDVCODAB-UHFFFAOYSA-N 451.548 4.270 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10338052 QQYWIKCWKYYYKZ-UHFFFAOYSA-N 479.602 4.353 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 10440892 RHTMOKVNWWTGDJ-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cc(OC)c(OC)c(OC)c1)N(c1cc(C)on1)C3=O 11614381 VLSDMCUMMXZIEQ-QFIPXVFZSA-N 476.485 4.427 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)sc2C)cc1 11809338 HHMFDZRLLYCCAJ-UHFFFAOYSA-N 494.602 4.239 0 40 JIAB CC(=O)N1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1 12378142 LYPNJGUMKWHOKZ-UHFFFAOYSA-N 470.554 4.219 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 12416534 MVTUBNPPADEGSU-WLGHQHAYSA-N 487.531 4.152 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 12437698 LZPJRXBOZQCOHG-RWEWTDSWSA-N 483.933 4.141 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N(C)CC(=O)Nc1cccc(F)c1 12594329 VKZQNHCKMSLYNA-UHFFFAOYSA-N 472.520 4.457 0 40 JIAB Cc1cc(/C=C/C(=O)N[C@H](CN2CCOCC2)c2ccccc2)c(C)n1-c1ccnn1C(C)C 12776893 NENRWHRQOZQJLM-CFQHJMILSA-N 461.610 4.074 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)c1 12798043 OKNFCSAWWACITM-VWLOTQADSA-N 479.602 4.116 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)cc1 12921032 ZCCBBFKQNGBSCQ-QGZVFWFLSA-N 482.496 4.421 0 40 JIAB CCOc1ccc(NC(=O)CCNC(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N(CC)CC 12949247 VOVZMAAHCUCHEN-UHFFFAOYSA-N 497.617 4.028 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1cccnc1 13030974 FVTSFQQWHNPXHM-SANMLTNESA-N 470.577 4.072 0 40 JIAB O=C(CSc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1 13055996 AFCGKJGTCWNASK-UHFFFAOYSA-N 481.501 4.367 0 40 JIAB Nn1c(COc2ccc(Cl)cc2)nnc1SCc1nnc(-c2ccc(Br)cc2)o1 13114426 OCLNMPNLDYTLSR-UHFFFAOYSA-N 493.774 4.329 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCN(c2ccccn2)CC1 13149774 ATAXTYSVDDBWED-UHFFFAOYSA-N 493.995 4.065 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(F)cc1 13576748 UNILGZQMDMOAJV-VIXPVTTASA-N 483.609 4.021 0 40 JIAB Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(C(=O)c3cc4ccccc4o3)CC2)n1 13593482 CSZIEQSRAFIEFO-UHFFFAOYSA-N 452.518 4.141 0 40 JIAB COc1ccc2nc(Cl)c([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)CCC(=O)O)cc2c1 13597458 MEWVIEGZGZXYES-HXUWFJFHSA-N 497.935 4.457 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccc(C)cc2)cc1 13668628 BJLOLANDOSPIRJ-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)c1 13857086 QQJZRMJLEPWJRK-BKYLRCOPSA-N 486.568 4.106 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1ccc(C(C)(C)C)cc1 14273587 AFUDHWHUPOBCCS-UHFFFAOYSA-N 462.637 4.044 0 40 JIAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 14355986 OMAGAJMXSFAJNG-MUUNZHRXSA-N 455.558 4.386 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1 18976871 JWAQDUTYRZVBMM-OAHLLOKOSA-N 453.470 4.041 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccccc1 19941067 AFYQIALDFZHPAZ-HSZRJFAPSA-N 465.550 4.008 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1Cl 20006587 BRUUWIOISPGWKA-RPWUZVMVSA-N 499.032 4.432 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)cc1)C3 20446045 PUNKSRWYOWSGCS-UHFFFAOYSA-N 465.546 4.309 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCc2sccc2C1 21958423 FMYAXOBRRRJENE-SFHVURJKSA-N 458.584 4.002 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431115 ZQGSSLPJTJVGPB-IBGZPJMESA-N 498.601 4.094 0 40 JIAB C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O 22807901 DXXFSKLARWUBHT-UZTOHYMASA-N 482.575 4.130 0 40 JIAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854843 BUNYDFAIEJSZCN-NRFANRHFSA-N 451.571 4.418 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)nc3ccccc3c2=O)cc1Cl 23043146 BSQOVSWQDTUEAY-UHFFFAOYSA-N 491.960 4.248 0 40 JIAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12 23983425 MTEHICHLPRSOJY-SANMLTNESA-N 456.521 4.239 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1 24601261 LYPNAVVKYHQNAY-WAWJGKILSA-N 451.998 4.050 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)NC1CCCC1 28211534 KVGLKZDPEZJJSM-ZDUSSCGKSA-N 469.533 4.037 0 40 JIAB Cc1sc2c(c1C)c1nc(-c3cccnc3)nn1c(=O)n2CC(=O)c1ccc(Br)cc1 32106363 IJRSOVBVIUAALD-UHFFFAOYSA-N 494.374 4.430 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1 32127376 AUJVSFVERPJCBY-UHFFFAOYSA-N 466.592 4.385 0 40 JIAB COc1ccc(Br)cc1CN(C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 32510899 PADJGDODXGTHFA-SFHVURJKSA-N 472.339 4.453 0 40 JIAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2nc(-c3cccs3)no2)cc1OC 32671780 VNDCOYYUUIQZBZ-UHFFFAOYSA-N 457.508 4.301 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)o1 33405695 JABNGZGVNMENFG-AWNIVKPZSA-N 472.700 4.424 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 33749163 FLCZYYZZWGTDLA-LLVKDONJSA-N 482.368 4.483 0 40 JIAB COc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nc3ccccc3c2=O)cc1OC 33782411 UXTOITKHIRPRFG-SQGPQFPESA-N 481.618 4.436 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1OC 33782495 SGMLFBNMADTRBQ-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c2ccccc21 34864766 YTVGNVIRUJKWAJ-ODLFYWEKSA-N 450.907 4.493 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc(Br)cc3)nnc12 35531964 VNDJDISJJUBJQS-UHFFFAOYSA-N 492.424 4.399 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N[C@H]1CCOc2ccccc21 39990558 FRVDLTOETHJDET-SFHVURJKSA-N 450.366 4.284 0 40 JIAB COCCCn1c(S)nc2cc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)ccc2c1=O 39995481 RCWIVVBYMCJFDP-IBGZPJMESA-N 480.615 4.309 0 40 JIAB COc1cccc(NC(=O)CCNC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)c1 41156856 VWVIYGPORMIWRK-UHFFFAOYSA-N 470.982 4.498 0 40 JIAB COC(=O)[C@@](C)(NC(=O)COc1ccc(C2SCCCS2)cc1)c1cc(F)ccc1F 58306993 CXTGFMZJRKCLSI-QFIPXVFZSA-N 467.559 4.417 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2cccc2-c2nc(-c3ccc(Br)cc3)no2)cc1 67207408 JYMXZTNCHNTPFQ-UHFFFAOYSA-N 481.306 4.393 0 40 JIAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1cccc(Cl)c1 67219491 PMCMYCZHAFTQIQ-UHFFFAOYSA-N 469.906 4.151 0 40 JIAB CCN1c2ccccc2-c2nc(SCc3ccc(N4CCCC4=O)cc3)ncc2S1(=O)=O 67260056 QGPGJACPLXIXNS-UHFFFAOYSA-N 466.588 4.091 0 40 JIAB Cc1cc(C)c2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)n2C 100819141 JCESZKJZGSZGHB-OCOZRVBESA-N 465.600 4.423 0 40 JIAB COc1ccc(-c2coc3c(C)c(OCCN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)ccc3c2=O)cc1 101266900 DBRSMOLDMNDUNW-UNMCSNQZSA-N 498.579 4.437 0 40 JIAB COc1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)ccc1OC(F)F 102572484 LXWRYYCNQVBDIN-VRTLLEBXSA-N 452.889 4.476 0 40 JIAB Cc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)(C)C)cc1 222765226 BMRLESUYIHIXIJ-LJQANCHMSA-N 457.574 4.440 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 223216756 AGFVXLZROCYEMX-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2cccc(C)c2C)cc1 223770733 VXXZZQPJQJKYPW-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB C[C@@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 224203471 ZLEQRRXPXBEICS-FUHWJXTLSA-N 469.434 4.455 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Br)c(Cl)c2)cc1 224512631 WKEUUPFBLUQVSC-UHFFFAOYSA-N 463.806 4.084 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3cccc(CN4CCCCC4)c3)ccc21 224705302 PRJSZXRGJVGGQK-UHFFFAOYSA-N 459.637 4.108 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225171367 VDDCFCHLLQRAND-IBGZPJMESA-N 475.636 4.444 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1NC(C)=O 225311636 AFWUKDAZRLLWKL-LOSJGSFVSA-N 484.585 4.411 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)s2)cc1 225483444 QXYVGRSUCHEDLE-UHFFFAOYSA-N 466.544 4.267 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 225593511 FXGPQJHUPFUVIA-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB Cn1cc(-c2cc(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4F)C3)ccn2)cn1 257206183 BCFJAIWDXUWKPK-GOSISDBHSA-N 458.497 4.223 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408636306 NVZKGHOAXCZSFO-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](CC)C(=O)c3ccccc3)CC2=O)cc1 408636594 AWPONDWYDWOZKF-IFMALSPDSA-N 451.519 4.201 0 40 JIAB CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408637259 YVEKVNIDMCUXIZ-UHFFFAOYSA-N 482.602 4.274 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408651452 AZCVVIOFCKDVKU-HDICACEKSA-N 454.910 4.124 0 40 JIAB CC1CCC(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)CC1 408659190 OVJIFTFHLQVTJB-HYDLBBRCSA-N 497.422 4.275 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)Nc1ccccc1C(F)(F)F 409192294 APFMBJQKCQBNJA-OUKQBFOZSA-N 450.438 4.429 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C1=O 409332457 QSSGQMQUHZWRNV-XSFVSMFZSA-N 468.531 4.084 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1C 409342837 CTZFXOAXYHYMBJ-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB Cc1ccc(C(=O)N2CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)cc1 506499877 MTAOZVWXNVJQGT-UHFFFAOYSA-N 468.557 4.188 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(N4CCc5ccccc5C4)CC3)ccc12 517507006 XEDJADVQZSQFJK-UHFFFAOYSA-N 451.574 4.392 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4cccc5[nH]ncc45)C3)c2)nc(C)n1 585261990 LBBAQYOZXHVUQK-LJQANCHMSA-N 456.550 4.045 0 40 JIAB O=C(NCc1ccncc1)Nc1cccc(CNC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 588822545 KKJYSNFRMYTGDV-UHFFFAOYSA-N 484.560 4.077 0 40 JIAB OC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21 792879 HGSUIPMLZQCBLF-SNVBAGLBSA-N 477.978 4.435 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2cnc3sc(CC)cc3c2=O)sc2c1CC[C@@H](C)C2 958872 KWIOTCYJPPEFBK-GFCCVEGCSA-N 459.593 4.022 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 1335250 PXEOACAEYGVTJW-HSZRJFAPSA-N 498.645 4.049 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 1336031 MOPIUCRRIJJCJH-OAQYLSRUSA-N 496.995 4.471 0 40 JIAB CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 2152287 OHRQEFNQXGUMTM-UTKZUKDTSA-N 451.519 4.023 0 40 JIAB biogenic Cn1c(SCC(=O)N2CCCC2)nnc1-c1cccc(NC(=O)c2ccccc2Cl)c1 2203899 YVCFMVVVZHLIAD-UHFFFAOYSA-N 455.971 4.102 0 40 JIAB COc1ccc(NC(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1OC 2374482 PKFGZUQBQPTTMK-UHFFFAOYSA-N 453.502 4.485 0 40 JIAB COc1ccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2ccccc2)cc1OC 3324031 SXOIWEDCUNZUJA-UHFFFAOYSA-N 486.553 4.340 0 40 JIAB CN(C(=O)Cc1c[nH]c2ccccc12)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 3614696 BCMKWEVNVAROLU-SANMLTNESA-N 455.514 4.320 0 40 JIAB COc1ccc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3614712 XKJZTTNNVBYRFQ-AREMUKBSSA-N 471.513 4.286 0 40 JIAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cccc(F)c4)c(=O)n2C3)cc1 4259070 CQAFQHCCUURZNG-DLBZAZTESA-N 491.523 4.291 0 40 JIAB biogenic,in-vitro COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC(C)CC2)cc1 6301730 UEQQSDBYQJVEOK-VWLOTQADSA-N 472.593 4.010 0 40 JIAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CC2=O)c1 8927273 VGBSHNJYTUOGHX-NRFANRHFSA-N 487.508 4.002 0 40 JIAB Cc1nc2c(=O)n(CC(=O)N3CCCc4ccccc43)nc(-c3ccc(Cl)cc3)c2s1 8955209 HCYPSAIHGQQIOG-UHFFFAOYSA-N 450.951 4.461 0 40 JIAB C[C@H](Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9120077 CNMGXVZWQJASLK-SFHVURJKSA-N 497.573 4.113 0 40 JIAB O=C(Cn1cnc2ccc(Cl)cc2c1=O)Nc1ccc(Br)cc1Br 9125427 XPUKKVCTGGAWPH-UHFFFAOYSA-N 471.536 4.214 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 9223069 BOWWMHMHKISEDQ-UHFFFAOYSA-N 458.491 4.261 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 9356413 FYKYLPWSFCWYBJ-UHFFFAOYSA-N 493.629 4.086 0 40 JIAB COc1cc(CC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC 9463628 ANJSEYUFGNDOCB-UHFFFAOYSA-N 474.863 4.024 0 40 JIAB COc1ccc(C(=O)COC(=O)C[C@@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c(OC)c1 9464133 OIAYCLKOABPKRY-JOCHJYFZSA-N 478.501 4.022 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@H](C)c4ccc5c(c4)CCCC5)C3=O)ccc2c1 9495772 ZMSIAMPYPLFQPB-LBEKAKSKSA-N 485.584 4.372 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(c1ccc(F)cc1)c1nc2ccccc2s1 9513653 NPSVVJGVHGIDLG-UHFFFAOYSA-N 497.573 4.435 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2)NC1CCCCC1 9602896 ZVSAKHJYWYMCPS-UHFFFAOYSA-N 485.553 4.320 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1 9715313 DKKQAFLNILVXDV-UHFFFAOYSA-N 482.514 4.443 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nncn3-c3ccccc3OC)n2)cc1 9729283 KTQRXJPHWUBEBE-UHFFFAOYSA-N 453.549 4.139 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)cc1 9856934 ZQJGVOZKQCLXQC-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)c(C)c2)cc1 9973928 ISPSLSYUBPRVRT-RPWUZVMVSA-N 489.524 4.395 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1OC 10059997 AVZJQUOWUOPMAC-OAHLLOKOSA-N 490.965 4.455 0 40 JIAB CCc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300863 KYVLPNCYWBJAEL-UHFFFAOYSA-N 478.614 4.346 0 40 JIAB O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 11617393 YSVCCRAJXBLCGP-UHFFFAOYSA-N 472.636 4.043 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(N3CCCCC3)n2Cc2ccco2)c1C 12216160 DKEZRAWFSBWSOI-QGZVFWFLSA-N 455.584 4.421 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCC3)c2)c1 12585425 MTUKDRUFLDXFSS-UHFFFAOYSA-N 457.777 4.448 0 40 JIAB O=C(c1ccccn1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1 12862484 SJVHKYAWASCZQQ-UHFFFAOYSA-N 471.948 4.186 0 40 JIAB COc1cc(C(=O)NCCc2nc3ccccc3n2Cc2ccccc2F)cc(OC)c1OC 13017371 TVTSFYNNRDQVHG-UHFFFAOYSA-N 463.509 4.222 0 40 JIAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)N(C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 13058691 XNKGFLZXLXPLSX-TWVZQSRDSA-N 479.573 4.355 0 40 JIAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)NCc1ccc2c(c1)OCO2 13084079 IZLOOPMJYNGKNS-UHFFFAOYSA-N 489.532 4.009 0 40 JIAB O=C([C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1)N1CCOCC1 13109606 CIAIZSFXGFMWQI-XMMPIXPASA-N 489.572 4.276 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 13113357 GTEAPVXVLIKOJG-FQEVSTJZSA-N 493.629 4.276 0 40 JIAB Cc1c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(=O)n(-c2ccccc2)n1C 13149830 NANQVPSQCLKRNR-UHFFFAOYSA-N 489.601 4.040 0 40 JIAB O=C(CCn1c(=O)c2sccc2n(Cc2cccc(Cl)c2)c1=O)Nc1ccc(F)cc1 13607797 NCZUVRQUIYREDG-UHFFFAOYSA-N 457.914 4.094 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@H]1/C=C/c1ccccc1 13739568 PFKFGWQZMFKZPT-ONPDGIGFSA-N 456.567 4.129 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 13955870 MCEOFVWJYSCFFG-PBHICJAKSA-N 483.560 4.285 0 40 JIAB Cc1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1S(=O)(=O)Nc1ccccc1Cl 14170507 ITEIQGQYNXKKQK-UHFFFAOYSA-N 463.987 4.084 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nn12 14274009 LTKLQTLWYHLTKR-KPKJPENVSA-N 483.022 4.273 0 40 JIAB S=C(NCCN1CCN(C(=S)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 15303802 BWRIJHMQJSMXNJ-UHFFFAOYSA-N 468.479 4.294 0 40 JIAB Cc1nn(CC(=O)Nc2ccccc2-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C)CC1 15573745 WHGVJBXILMUFDE-UHFFFAOYSA-N 466.607 4.226 0 40 JIAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)C1=O 15843270 MZTREVVVAWQMDI-UHFFFAOYSA-N 450.516 4.434 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)sc2c1 16890523 AHURVNORHPDNMI-UHFFFAOYSA-N 486.619 4.460 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 17370501 NHYLOMBRNMWIFX-INIZCTEOSA-N 481.014 4.413 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccccc2OCc2ccc(F)cc2)CC1 18127128 HEMDIICETULZND-UHFFFAOYSA-N 475.564 4.418 0 40 JIAB COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3ccc(Br)c(C)c3)n2)c1 19928959 UGRBMGHXHWJXEJ-UHFFFAOYSA-N 463.357 4.291 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(F)ccc2C)cc1 20011196 YLCACLUOGGFRQQ-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccccc4C(=O)NCc4ccccc4)CC3=O)c2c1 20407616 VDQMDIXYSKPMSU-HSZRJFAPSA-N 494.595 4.436 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1 22230982 BQHPFSPMODZNLV-UHFFFAOYSA-N 458.967 4.001 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22303906 WSACSNDVCXPWBI-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccc(I)c(C)n1 22755798 XQYLSWQWFGDBGS-UHFFFAOYSA-N 496.157 4.437 0 40 JIAB Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4nc(CN5CCOCC5)cs4)sc32)cc1 23312286 KWKUPOPDLCUVLX-UHFFFAOYSA-N 467.620 4.304 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3CC)s2)NC(=O)N[C@H]1c1ccco1 24032679 LUHHINNAVDTOEO-SFHVURJKSA-N 485.591 4.401 0 40 JIAB CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)s1 26055693 XBDBEBIYEUXTAD-UHFFFAOYSA-N 469.563 4.283 0 40 JIAB O=C(c1cccc(I)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 28493761 ZKTAHYXKUILXLL-UHFFFAOYSA-N 460.237 4.272 0 40 JIAB CC1=C[C@@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 30883068 LOABNAOCKSARSU-SDHOMARFSA-N 452.643 4.364 0 40 JIAB biogenic,in-vitro CCOc1ccc(NC(=O)COc2ccc(Cl)c3cccnc23)cc1S(=O)(=O)N(CC)CC 32745266 NRVKSVNPSBZVQP-UHFFFAOYSA-N 491.997 4.335 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)c1 32932213 GQIDRMLOPMEOPE-MRXNPFEDSA-N 472.636 4.228 0 40 JIAB CCCCN(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1cc(Cl)ccc1Cl 32957839 VIPFOVTWCSSXRD-UHFFFAOYSA-N 459.351 4.152 0 40 JIAB CC[C@@H](Sc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1)C(=O)Nc1ccccc1 33087723 LVXHDRVWLODCRN-JOCHJYFZSA-N 485.631 4.074 0 40 JIAB O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)N1CCN(c2ccccc2F)CC1 33174837 CYHMMUYBJQBAAO-UHFFFAOYSA-N 471.989 4.322 0 40 JIAB COc1ccc(-c2nn3c(Cn4c(-c5ccccn5)nc5ccccc54)nnc3s2)cc1OC 35655068 QTZRFGNUEGSHAU-UHFFFAOYSA-N 469.530 4.330 0 40 JIAB COc1cc(C(=O)Nc2cc3c(cc2C(=O)c2ccc(C)cc2)OCCO3)cc(OC)c1OC 39400724 QPELOVYUKBLSFY-UHFFFAOYSA-N 463.486 4.275 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccccc2F)cc1)NC1CCCCC1 44166244 RTNFFUUZQDKFFA-UHFFFAOYSA-N 466.582 4.482 0 40 JIAB CC[C@@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1 44935424 ULBHEDGPKOTXPZ-AREMUKBSSA-N 477.630 4.074 0 40 JIAB Cc1ccc(C)c(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ncn3n2)c1 49004348 FBTMAKCELVZWRC-UHFFFAOYSA-N 477.322 4.036 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)c1 51316081 IVQUKLGLXTUYKR-UHFFFAOYSA-N 467.447 4.427 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 59677923 HFJJOKZHQGHDNB-CVGPFBNFSA-N 464.562 4.061 0 40 JIAB COc1cccc(OC)c1OC[C@H](O)CNC(=O)CCc1c(-c2ccccc2)[nH]c2ccc(F)cc12 62564079 JWJPBOGWAHLBMW-HXUWFJFHSA-N 492.547 4.480 0 40 JIAB Cn1c([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)nc2ccccc21 62628297 ROBBXYFEMVRVPX-QHCPKHFHSA-N 478.549 4.491 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64985988 FBZWBQFLAWFDCX-DEOSSOPVSA-N 466.559 4.297 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(C)cc1 67237060 ZPKJPEYKCWDJPX-UHFFFAOYSA-N 476.558 4.238 0 40 JIAB Cc1ccc(C)c(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc34)CC2)c1 67288059 RGUBFVQUKCKVQT-UHFFFAOYSA-N 464.997 4.304 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc3c4c(C)c(C)sc4nc(C(C)C)n23)cc1 100386537 YZEHJWSZEHKPDQ-UHFFFAOYSA-N 455.609 4.496 0 40 JIAB CCOC(=O)[C@@H](Cc1ccc(OC(=O)C2[C@H]3CCCC[C@H]23)cc1)NC(=O)C1[C@H]2CCCC[C@@H]12 101105045 MORNFWPEAYSCAK-RHQTWRAESA-N 453.579 4.055 0 40 JIAB O=C(O)Cc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101278269 FGXCNCFIRSIOBL-FNZWZJOASA-N 471.941 4.038 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)c1OC 103031886 KJMJYGRAKOIFNA-RDQXEQGFSA-N 484.618 4.459 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1c(F)cccc1F 106110844 LOEADPLVZDUEGA-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)C[C@H](OC(C)=O)[C@@H]32)C1 118927061 JMNKERZBPPNMPL-MIBOEREISA-N 476.610 4.249 0 40 JIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 216340530 SPLPSYJRMKNCHV-FQEVSTJZSA-N 460.596 4.283 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 223503236 ZTOYOOVWVMMIDI-BWKNWUBXSA-N 480.586 4.227 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc2ccccc2c1)c1ccc(Cl)cc1 223627920 OYUQQBRIBUINMD-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 223782799 UIBVTNVQWHKMQC-UHFFFAOYSA-N 465.015 4.059 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc2c(c1)OCO2 224007264 MQXKVYIJVSRHSI-ZEQRLZLVSA-N 455.543 4.232 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025784 VVXPARCPKALZIA-DNQXCXABSA-N 484.537 4.476 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1cccc(C(F)(F)F)c1 224534127 NAXKHIULQJDXON-UHFFFAOYSA-N 456.486 4.070 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(CN4CCCC4)c3)cc2)cc1 224607298 IDJJTYQLJDELSB-UHFFFAOYSA-N 493.629 4.046 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224689231 VIICHDXUMMYARB-SFHVURJKSA-N 497.583 4.162 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)c1ccccc1 224779739 MFPCIZWWGMSONR-GOSISDBHSA-N 489.597 4.278 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 224865971 QNDYIOCSQQNLGZ-UHFFFAOYSA-N 486.556 4.399 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)c1C 225251597 YLGKGDNBFLMBPJ-GOSISDBHSA-N 486.977 4.327 0 40 JIAB CC(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225386670 YFQUVXJMRYGHIE-RTWAWAEBSA-N 455.609 4.013 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccccc1F 225605889 OCAJYARRLONULT-LOSJGSFVSA-N 486.576 4.408 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCc3ccc(F)cc3)ccc2n1Cc1ccccc1 225748996 CCOOJYMAERPZMO-UHFFFAOYSA-N 456.564 4.162 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCC3)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1 225992224 YESIJBCVCKYEHE-NRFANRHFSA-N 494.709 4.348 0 40 JIAB Cc1cc(C)n(CCC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257283951 PAPIXQVTTGIMHH-HXUWFJFHSA-N 467.017 4.473 0 40 JIAB COc1ccccc1-c1ccccc1CN1C[C@]2(NC(C)=O)CNCC[C@@H]2[C@H]1c1ccccc1 257317529 VKDBGHXVAOSZMZ-CRXYYGHGSA-N 455.602 4.404 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccccc3OC)cc2)cc1 260762069 GCZWJHZFUOIVIY-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 260790586 DOYNEWHGRDRIFJ-BTYIYWSLSA-N 454.539 4.032 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NCC(C)C)cc2Cl)cc1 408584689 TUVYWSXUCYEGBZ-UHFFFAOYSA-N 497.013 4.249 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408601368 GAVANUSXQSYIIL-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)cc1 408618606 LFJUPTKVBRGQGI-DHZHZOJOSA-N 489.641 4.048 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408661607 XLHXDJYYUOOQBJ-ROUUACIJSA-N 471.340 4.493 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409338524 LKDPOFWZXIQGHW-UHFFFAOYSA-N 457.987 4.480 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)NCc2ccccc2)n1C 409340728 AREQPUXVHZYISK-CYBMUJFWSA-N 478.405 4.021 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OCC(=O)O 409372490 DTGGZKYOLHIYJM-RGVLZGJSSA-N 498.557 4.149 0 40 JIAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2cccc(OCc3ccccn3)c2)c2ccccc12 585270328 UPEWVXYYPVJDRR-SANMLTNESA-N 473.617 4.478 0 40 JIAB O=C1CCCN1CCCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 585270382 IOJNMMOAYKOMPW-MHZLTWQESA-N 470.585 4.013 0 40 JIAB CC[C@H]1CN(C(=O)c2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C[C@H](C)S1(=O)=O 1157233163 PGYIZHAJDPYQOY-UWJYYQICSA-N 454.592 4.044 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 627589 OALXRVZIJLPBSU-GOSISDBHSA-N 463.939 4.116 0 40 JIAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(SCc1ccccc1)n2Cc1ccccc1 674594 TXSIMDMWVFSBDT-UHFFFAOYSA-N 468.582 4.286 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(Cl)cc2)cc1 784243 RKPWHRVMPGFJOU-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB COc1ccc(CNC(=O)C2CCN(C(=O)c3csc(Nc4ccc(C)cc4)n3)CC2)cc1 819500 ZYQIXXSXERCALS-UHFFFAOYSA-N 464.591 4.372 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)S(=O)(=O)c3cccc4nsnc34)cc2c1 924982 YJXQPOOPHBZFCZ-UHFFFAOYSA-N 468.604 4.283 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 2155424 GVSIFKKHTIDISQ-BBVWWWHTSA-N 452.551 4.258 0 40 JIAB COc1ccccc1CN1CN(S(=O)(=O)c2ccc(C)cc2C)c2nc3ccccc3nc21 2416854 OECQPDNDFHLZNE-UHFFFAOYSA-N 460.559 4.428 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 2631352 QVAYFKQVPQJRJJ-UHFFFAOYSA-N 461.543 4.147 0 40 JIAB O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(I)cc1 3253547 DMPUKYYGRVMZMI-UHFFFAOYSA-N 462.287 4.277 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 3381661 GIPCYRPNLYRSQF-AWEZNQCLSA-N 463.494 4.316 0 40 JIAB O=C(COC(=O)c1cc(Br)c(Br)s1)Nc1cccc2nsnc12 3455490 JPYCLLIIIBAPFF-UHFFFAOYSA-N 477.159 4.073 0 40 JIAB C[C@H]1[C@@H](c2ccccc2)OCCN1C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 4774103 SBSLEILIJQINBR-AVRDEDQJSA-N 459.637 4.020 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nnc(-c2cccs2)n1C 6550942 AYJQUGPZFQTYSP-UHFFFAOYSA-N 499.574 4.137 0 40 JIAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1 8605349 DPXIMWYBLCGWPO-UHFFFAOYSA-N 486.615 4.030 0 40 JIAB aggregator Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1 8677921 GDZGRRZFXQCXCR-UHFFFAOYSA-N 469.515 4.430 0 40 JIAB COCCNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1c(C(C)C)cccc1C(C)C 9120219 LJRHEFIYWFWXMA-UHFFFAOYSA-N 450.583 4.227 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 9261023 RUVBFUCBRVLHKA-UOEVCUDDSA-N 468.531 4.000 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3cccc(C(F)(F)F)c3)n2C)sc1C 9303371 GLEGGMWPRKPVQB-GFCCVEGCSA-N 498.556 4.208 0 40 JIAB COc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)c(Br)cc1Br 9329255 APFFBTZBZSMHFL-SNVBAGLBSA-N 486.135 4.351 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 9349240 UOGXLGXEUMNPEO-QHCPKHFHSA-N 484.643 4.447 0 40 JIAB CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(F)cc1 9405199 KAOZMBRCGWQPGF-LJQANCHMSA-N 463.538 4.078 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)NCC(=O)Nc4cccc(C)c4C)c(=O)c23)cc1C 9465130 CHESCVRJPPLLEH-UHFFFAOYSA-N 474.586 4.114 0 40 JIAB Cc1sc2nc([C@@H](C)OC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)[nH]c(=O)c2c1C 9466300 FVNAHUWXUHBJRT-CYBMUJFWSA-N 473.510 4.320 0 40 JIAB CCS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)nn1 9650621 KARPEERURPXCDK-UHFFFAOYSA-N 472.375 4.045 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)CC1 9721560 DUMCHHTXXJLNFS-UHFFFAOYSA-N 460.559 4.208 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9778774 VNOABIQVIDOLFJ-UHFFFAOYSA-N 463.559 4.046 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)cc2)nc(C)n1 9780999 CACBXZZEENOSNO-GJZGRUSLSA-N 452.536 4.031 0 40 JIAB CCCCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 9925778 CXUMBJSXYLZFIL-AREMUKBSSA-N 494.617 4.184 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9973716 ZEAWYXYUPLIVNM-INIZCTEOSA-N 451.386 4.105 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(Cl)c(N)c3)cc2)cc1 9985283 RJOVWNXRFOJIHR-UHFFFAOYSA-N 467.909 4.369 0 40 JIAB O=C(NCc1ccccc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128469 XFMWCPSNUSCFSA-NRFANRHFSA-N 463.386 4.199 0 40 JIAB Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3ccc(C)cc3s2)cc1 10218213 HTJHVQSUNZTSAQ-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(OC)c(O)c(OC)c1 10359277 ACBJCCIPALOMGO-GOSISDBHSA-N 466.918 4.085 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 11060633 ATGFIGDMHBJRQS-KRWDZBQOSA-N 453.466 4.344 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)/C=C/c3cc(Cl)ccc3Cl)CC2)cc1 11556896 PRCKEWMWQINVMP-RUDMXATFSA-N 453.391 4.285 0 40 JIAB O=C(CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3)NCc1ccc2c(c1)OCO2 12139479 MZHSXKJMJYEWSG-UHFFFAOYSA-N 464.421 4.120 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 12521024 CMHNKTKIMTXUMI-QHCPKHFHSA-N 467.591 4.346 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(C)c1 12526257 BQSJEBSRLOFQIY-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccnc3)n2C)cc1 12550515 FMMMPHRPEMUPKP-HSZRJFAPSA-N 484.585 4.356 0 40 JIAB C[C@@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12555553 FBGPMQIBDDRDDI-QGZVFWFLSA-N 492.626 4.403 0 40 JIAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)NCc1ccccc1 12711044 KVOVVARQSIYISG-UHFFFAOYSA-N 471.513 4.177 0 40 JIAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccccc2)c1 12713216 HXVWIIODUMVYPR-NDEPHWFRSA-N 499.615 4.372 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)N2CCC(C(=O)Nc3ccccc3O)CC2)c(Br)c1 12767978 CVXWKSMDHIBJQB-OAHLLOKOSA-N 460.372 4.141 0 40 JIAB COc1ccc(N(Cc2ccccc2)C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 12790743 WJZITOUNJALDES-UHFFFAOYSA-N 450.560 4.327 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(c2ccccn2)CC1 12998520 LUWYHIWASZXCRE-CCEZHUSRSA-N 479.584 4.364 0 40 JIAB COc1cc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc(OC)c1OC 13028930 WELGZWMCDJWVBV-UHFFFAOYSA-N 493.603 4.142 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495830 WAUHLDQCJWPFGO-AZGAKELHSA-N 486.620 4.198 0 40 JIAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499654 WUPCPTLCOXYVHG-QHCPKHFHSA-N 466.630 4.362 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2ccco2)cc1 13506918 BXVXOANTRNDBAV-SANMLTNESA-N 491.563 4.286 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccc(Br)c(S(=O)(=O)N(C)C)c3)c2)cs1 14227752 GZOBSWGWESXSCO-UHFFFAOYSA-N 480.409 4.384 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Br)c(C)c2)c(F)c1F 14270067 YQOMEFCWILIQHC-UHFFFAOYSA-N 451.239 4.449 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 14357039 WYGQOAGMWYGQOH-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cc(C)ccc3Br)c2)cn1 15617220 NBFBQDGLJJWHCQ-UHFFFAOYSA-N 476.352 4.214 0 40 JIAB COc1ccc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)cc1Cc1ccccc1 16273958 RZLXSXNVTSOHSB-UHFFFAOYSA-N 465.358 4.493 0 40 JIAB COc1ccc(Cn2c(SCC(=O)NCCC(C)C)nc3c(sc4ncccc43)c2=O)cc1 16845317 STPROZJNHJSILT-UHFFFAOYSA-N 482.631 4.318 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 17042978 YEADCPJTJQWBCI-UHFFFAOYSA-N 467.533 4.252 0 40 JIAB CSCC[C@H](NC(=O)c1ccco1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 18110751 ZXMYASWXFQERPO-QFIPXVFZSA-N 474.586 4.300 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1)c1ccc(Br)cc1 20024100 QMWPRZZRVOTVQB-OAHLLOKOSA-N 467.429 4.336 0 40 JIAB O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1c(F)cc(F)cc1Br 20494257 MMKFZNRIEXNVGY-UHFFFAOYSA-N 467.222 4.266 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 20802388 DNQQPBVLJQNJJW-MOPGFXCFSA-N 462.333 4.105 0 40 JIAB CCOc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccc(F)cc1 22109302 LFFAATJVRWKWMY-UHFFFAOYSA-N 465.982 4.252 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 22233839 BXIMDHOVQHQSJJ-RUZDIDTESA-N 482.577 4.365 0 40 JIAB COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)s3)nc2c1 22997526 PPSJIXGNBUEIEK-UHFFFAOYSA-N 496.452 4.498 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 28629270 IDMHJCOBABNPTM-JYWRCUDFSA-N 473.381 4.023 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cc(-c3cccs3)nc3onc(C)c23)CC1 29005369 MHAUMBXIVONNAG-UHFFFAOYSA-N 489.601 4.273 0 40 JIAB Cc1nc2c(C(=O)Nc3ccccc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616467 WWISNTUETMONNA-MRXNPFEDSA-N 452.561 4.080 0 40 JIAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCC(c4nnc5ccccn45)CC3)c12 32904455 DHSYKPSMGQSMFW-UHFFFAOYSA-N 456.481 4.400 0 40 JIAB COc1ccc(-c2noc(-c3cn(C)c4cc(N5CCCCC5)c(F)cc4c3=O)n2)cc1OC 33255932 VFBCNZVQZOQOHL-UHFFFAOYSA-N 464.497 4.402 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)O)cc3)c3ccccc3C2=O)cc1 33497233 NMNCZPTUXANKFD-HZHRSRAPSA-N 471.465 4.054 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC 33859942 FRHBJFQSWJBTNF-FQKMCRJQSA-N 496.588 4.042 0 40 JIAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 35436200 QYGUVBCUJUDAAJ-SELVFMLMSA-N 494.101 4.001 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)c(Cl)c2)cc1 38755256 FLKTVFDZYBNTOR-UHFFFAOYSA-N 484.021 4.407 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2cc(C)cs2)s1 42379262 GFYFWYPTESLQLY-UHFFFAOYSA-N 462.578 4.068 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 44901557 HSMICMPUYHCDBI-UHFFFAOYSA-N 468.550 4.149 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cccc(O)c3)c2=O)=N1 58872138 NYLKAHKQPFFHCW-ZDQFFALBSA-N 490.625 4.408 0 40 JIAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(Cc4ccccc4Cl)c(=O)n3c2c1 64587912 OOLKIFCJGPBQPC-QGZVFWFLSA-N 496.011 4.087 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986430 OHSHBLFSPSRREJ-DEOSSOPVSA-N 480.586 4.469 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)cc1 67191226 LIMLWAWLHBNORA-MKWGYRPRSA-N 468.553 4.466 0 40 JIAB O=C(CN1CCC[C@H]1[C@H]1CCCN1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 71792464 DZAOHXYYTJFWSW-RPWUZVMVSA-N 457.565 4.076 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OCC)ccc3n2C)cc1 100814206 CZBKVSHBZPWYBP-WCWDXBQESA-N 475.636 4.190 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]12 101064885 XJVIMQRMQYEWSQ-YFZFPPMRSA-N 482.330 4.190 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OCC)n2C)cc1 101190233 HNJOYUPTRQOEBU-UHFFFAOYSA-N 456.568 4.231 0 40 JIAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 101758022 IKGUNLPJRNINBS-UHFFFAOYSA-N 467.407 4.114 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCCc3nc4ccccc4s3)cc2)c1C 105334322 QADIYWWJVLSPLH-XTCLZLMSSA-N 470.576 4.085 0 40 JIAB COc1ccc2c(c1)CCN1Cc3c(ccc(OC)c3OS(=O)(=O)c3cccc(F)c3)C[C@H]21 114829500 SIAVJTYUIMDRNA-HSZRJFAPSA-N 469.534 4.266 0 40 JIAB in-vitro COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(OC)c(C)c4)cc32)cc1 222994140 GGQJEUXOHOOLQL-UHFFFAOYSA-N 452.532 4.016 0 40 JIAB CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)c(OC)c1 223051309 RASOOYVFSUADHZ-RUZDIDTESA-N 474.601 4.413 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccccc3C)s2)cc1 223286014 YQIKBNHTHAMKEW-NRFANRHFSA-N 478.599 4.475 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1C 223415724 PWDJBMQIGALWCN-MRXNPFEDSA-N 453.402 4.018 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1C 223792716 IBMVQMBTUUISRO-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3cccc(C)c3C)cc2)S(C)(=O)=O)cc1 223917220 XCKDCVWQUWNSIB-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224662849 ASTTYQXBSCGSTI-HSZRJFAPSA-N 452.595 4.278 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1NC(C)=O 225327849 VTRHJGPOWFTAPE-CLJLJLNGSA-N 498.612 4.471 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c2ccccc2O1 225682778 YIWBFMKEVXCDSK-GOSISDBHSA-N 486.619 4.460 0 40 JIAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1C 225752418 FTCRVZBGSCICPS-IBGZPJMESA-N 482.627 4.474 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1N1C(=O)CCC1=O 225752611 UPBXSNGKSIVCSU-UHFFFAOYSA-N 482.583 4.442 0 40 JIAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226053031 ZSIYDTJKZYAARY-UHFFFAOYSA-N 470.595 4.043 0 40 JIAB CC1(C)Oc2cc(O)ccc2[C@H]2O[C@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@H]3C[C@@H]21 257215473 CQGIQYZZASOLKH-DEJKCJRPSA-N 453.535 4.137 0 40 JIAB CC(=O)N1CCN(C(=O)c2cccc(Nc3ncccn3)c2)[C@@H](c2ccc(OC(C)C)cc2)C1 257245062 INYPVVGXNPLGLM-XMMPIXPASA-N 459.550 4.053 0 40 JIAB Cc1c[nH]c(-c2cncc([C@H]3CCCN(C(=O)c4ccnc(Cc5cccc(F)c5)c4)C3)n2)n1 257278683 ODFBIFJEUMOOKI-FQEVSTJZSA-N 456.525 4.320 0 40 JIAB CC1(C(=O)N2CCOC[C@H](Cc3ccc4ccoc4c3)C2)CCN(C(=O)c2ccccc2)CC1 257299827 RRSXMQOAULYTEG-JOCHJYFZSA-N 460.574 4.393 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccc(F)cc2F)C1)N1CCCCC1 257337111 YRKXOYOEMAUFGA-VWLOTQADSA-N 492.588 4.217 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 260801520 ZZMHXYJNHFZDAY-CVEARBPZSA-N 485.433 4.421 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1C 408555129 DSDABPGYQCJFKD-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 408738654 UBZMZHRLOJQFIE-YJBOKZPZSA-N 488.363 4.145 0 40 JIAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)C1 408980766 XGEZEOUWLHDUBT-LJQANCHMSA-N 470.577 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)C2CCCCC2)cc1OC 409006262 ZRLYHTOISQMUKD-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 409135842 WEPUBRLCHQHUJN-LLVKDONJSA-N 458.795 4.033 0 40 JIAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc(OC)cc4)C3=O)o2)cc1 409153534 LYTXVUZLMIRDDL-FYJGNVAPSA-N 492.509 4.417 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3C)o2)sc(C(C)=O)c1C 409159078 ZBFLDMYQDFNRSA-UHFFFAOYSA-N 489.575 4.437 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(C)cc2)cc1OC 409320763 FBJANQUIZAMMPH-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2)n1CC 409350121 XKTYYYSPQCUOJH-UHFFFAOYSA-N 451.596 4.389 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409351097 ZKTAORDLCQYSHV-GOSISDBHSA-N 451.596 4.445 0 40 JIAB NC(=O)/C=C\c1ccc(OCc2ccc(Br)cc2)c(I)c1 409416277 YBZBNALRGVIJGH-YWEYNIOJSA-N 458.093 4.131 0 40 JIAB CC1CCN(CC(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)CC1 643550286 IDCYJAWQHGXXGW-UHFFFAOYSA-N 455.643 4.100 0 40 JIAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2cc(CC(C)C)no2)Cc2ccccc21 643554419 SDLRSFHKEQVZCK-UHFFFAOYSA-N 454.615 4.230 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1 674302 CQPMIOATCKLAOV-NQIIRXRSSA-N 490.482 4.499 0 40 JIAB CN(CCc1ccccn1)C(=O)c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F 866879 CFWRUAARGWFTFU-ZFWWWQNUSA-N 453.852 4.500 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc2c(C)cc3cc(OC)c(OC)cc3n12 877331 OCNCUZOYAGWSAB-UHFFFAOYSA-N 452.536 4.256 0 40 JIAB COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 918865 OLOQGPXXCSTWPV-UHFFFAOYSA-N 484.599 4.306 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3OC)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927575 VLEALEKHKUVYAK-UHFFFAOYSA-N 488.592 4.239 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C(C)(C)CC)cc2c1 927923 VEELCSKJICRRFU-UHFFFAOYSA-N 478.572 4.400 0 40 JIAB Cc1cccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)C2)c1 1334416 WAQRFWRDLOWDPJ-OAQYLSRUSA-N 484.604 4.189 0 40 JIAB COc1ccc(C2=C(Cl)C(=O)N(c3ccc(OC)cc3OC)C(=O)C2(Cl)Cl)cc1 1584232 HDXYUNYCAUPKNJ-UHFFFAOYSA-N 456.709 4.410 0 40 JIAB Cn1cc(Br)c(C(=O)N2c3ccnn3[C@H](C(F)(F)F)C[C@@H]2c2ccccc2)n1 2786108 YBBUCMHYVGVQHA-KGLIPLIRSA-N 454.250 4.274 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 3285283 PCMNSBOARHWVKA-UHFFFAOYSA-N 453.516 4.080 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3N)n2)cc1 3314414 HKWRKPDJBOTWOZ-UHFFFAOYSA-N 472.983 4.175 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)cc1 3328418 AENZKHBARVDLEA-UHFFFAOYSA-N 471.542 4.256 0 40 JIAB COc1ccc(C(=O)CSc2nnc3n(-c4cccc(C)c4)c(=O)c4ccccc4n23)cc1OC 3370430 WTPHKPSHIZWCPJ-UHFFFAOYSA-N 486.553 4.334 0 40 JIAB Cc1sc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)n(-c3ccccc3)c(=O)c2c1C 3444394 WOFWJMIYKYMTHL-UHFFFAOYSA-N 476.583 4.141 0 40 JIAB CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 3643346 ZCAKPDZKFZKOEX-IBGZPJMESA-N 476.510 4.493 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21 4083446 GHHILXANPAUNRE-IAGOWNOFSA-N 480.590 4.285 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 6078328 FUGNOHOSQQHKJB-UHFFFAOYSA-N 480.634 4.164 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCC(C)C)c1 6442723 MPRGSOWITZHVNQ-UHFFFAOYSA-N 451.592 4.140 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2ccccc2c1=O 6905315 NFJFWWRQQPHWDV-UHFFFAOYSA-N 471.888 4.446 0 40 JIAB COc1ccc(CNC(=O)c2cccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)c2)cc1 8918276 VHHXGMDUHZKDMU-LJAQVGFWSA-N 494.551 4.347 0 40 JIAB biogenic CC(C)C[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 9065501 AVZUWHBERUIPIT-FUDKSRODSA-N 494.592 4.056 0 40 JIAB biogenic O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 9075642 KYZALOBKRFRTDX-NJDAHSKKSA-N 454.404 4.462 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccoc4C)n3C)[C@H](c3ccco3)C2)cc1 9120675 LMLNRQIPRWRIET-FQEVSTJZSA-N 477.546 4.455 0 40 JIAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)/C=C/c1cc(C)n(-c2cc(C)on2)c1C 9223282 RDFZKKYEZLYNBO-ZHACJKMWSA-N 464.566 4.134 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccccc2)cc1Cl 9227379 NYKMBOPCFHEFOX-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB COc1ccccc1[C@@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1cccs1 9277699 BMXAVXNMHFYUKX-IBGZPJMESA-N 455.561 4.120 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1ccccc1F 9365848 XUMXEVNMDBUTFC-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB CCOc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccco1 9382252 TXONAEAZCUNLFA-HXUWFJFHSA-N 453.520 4.041 0 40 JIAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 9386359 QOBQIFXTGQZYBO-QZQGJFSYSA-N 496.585 4.335 0 40 JIAB C[C@@H]1Cc2cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc2N1S(C)(=O)=O 9417402 RYGNYMMGJMNXJW-CQSZACIVSA-N 452.561 4.026 0 40 JIAB COc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 9441882 ACYZVBHLKBGNIT-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccc(N2CCOCC2)cc1 9469571 ONMJEZFIEHESDV-UHFFFAOYSA-N 474.590 4.329 0 40 JIAB O=C(Cn1c(-c2ccccc2)cc2ccccc21)N1CCC(NS(=O)(=O)c2cccs2)CC1 9471219 BSJUODBECBSJJH-UHFFFAOYSA-N 479.627 4.339 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OC 9632011 YDFGATHCZWSMBW-UHFFFAOYSA-N 485.381 4.122 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2CC)cc1 9666357 CEZROWNVFAVIKR-UHFFFAOYSA-N 454.552 4.271 0 40 JIAB CCCc1cc(=O)[nH]c(SCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)n1 9767951 APJVWKIKXWBGNR-UHFFFAOYSA-N 495.630 4.490 0 40 JIAB O=C(c1ccc2noc(-c3ccccc3)c2c1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9779862 AOTXXXQFUNPBNI-UHFFFAOYSA-N 479.533 4.171 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)no1 9788875 VYVFAHUBLKHQGE-QGZVFWFLSA-N 465.531 4.367 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 9912817 YEIGFYOGTLPDBA-DYESRHJHSA-N 471.604 4.136 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2)c1 9972869 TVCUMBKBFTVASD-YADHBBJMSA-N 495.915 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(Cl)c3)C2)cc1Cl 9974672 OWCJXYNTQCZDLZ-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)NCC(C)C)S(C)(=O)=O 10367546 PKTCUSXGXIXFJJ-UHFFFAOYSA-N 480.030 4.219 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C(C)C)c1 11072799 CKLLDCGZFYHNOR-RUZDIDTESA-N 461.562 4.255 0 40 JIAB O=C([C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1)N1CCOCC1 12553485 SOZZEXUIRNLZTI-DEOSSOPVSA-N 495.624 4.085 0 40 JIAB Cc1ccc(C(=O)N2CCCN(Cc3ccc(Cl)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 12568815 BSXYRHGVPNYRRZ-UHFFFAOYSA-N 490.069 4.171 0 40 JIAB Cc1cc(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c(C)n1C[C@H]1COc2ccccc2O1 12638470 FTKXTYKNXBOGDC-QHCPKHFHSA-N 475.541 4.239 0 40 JIAB O=C(CN1CCC(NC(=O)Cc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 12644536 DHPSYHJZXHZEAB-UHFFFAOYSA-N 453.892 4.121 0 40 JIAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@H]1c1nc2ccccc2s1 12751244 HJRFJWJEQPISMX-FQEVSTJZSA-N 451.573 4.092 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12766914 OCSBLCTUKOJCFZ-UHFFFAOYSA-N 485.357 4.282 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1 12911168 HBVVIDPCSFHEMC-FQEVSTJZSA-N 452.523 4.247 0 40 JIAB O=C(Nc1ccnn1Cc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 12984923 WYNAAQRHKXKIPU-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCCC3)cc2)cc1 13109040 MYWLXOFHEBMQCJ-HSZRJFAPSA-N 483.659 4.449 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1C 13164404 KOHRBEZNMTVKAJ-NGOKVRLYSA-N 473.573 4.185 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500566 CXUYVVNFCMRENC-XMMPIXPASA-N 466.630 4.218 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(NC(C)=O)cc1 13805242 VJXOZZNKZYSOHE-UHFFFAOYSA-N 459.959 4.220 0 40 JIAB COc1ccc(CCC(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13942587 PQXZWOIEXUPBTC-GOSISDBHSA-N 450.564 4.255 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1 14277004 LYJLZJPSUHCHRD-UHFFFAOYSA-N 478.643 4.400 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CC[C@H]3Cc4ccccc4NC3=O)n2)s1 15525512 BHTPWXFFAJLEGA-HNNXBMFYSA-N 454.577 4.037 0 40 JIAB Cc1ccc(C)c(CN2C(=O)[C@]3(c4ccccc42)N(c2ccc(C)c(Cl)c2)C(=O)CS3(=O)=O)c1 15728289 OBORRTLKQXLQKK-AREMUKBSSA-N 495.000 4.426 0 40 JIAB Cc1cccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)nc12 16689571 PMZWKVCJHVZVRR-SFHVURJKSA-N 479.562 4.069 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903192 DFUYMMRINFXVJU-SIKLNZKXSA-N 459.521 4.444 0 40 JIAB COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Cl)cc3)s2)cc1OC 16991979 OMSSGHMANSQOQL-UHFFFAOYSA-N 452.985 4.310 0 40 JIAB CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21 17083442 FWSKQWCSMYISAM-GOSISDBHSA-N 453.130 4.039 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1 17244967 MLRFKDYHJWVEIJ-GASCZTMLSA-N 474.970 4.309 0 40 JIAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20006944 XZGIKJDJUJIKND-QFIPXVFZSA-N 452.576 4.094 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(Cl)c1 20035318 FAMVTMFAFMYVEZ-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB COc1ccc2[nH]cc(CCn3ccc4c(cnc5nc(-c6ccc(Cl)cc6)nn54)c3=O)c2c1 20102166 GMRCDMKHIDHIGS-UHFFFAOYSA-N 470.920 4.492 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Oc2ccc(Cl)cc21 20456811 GROYCRPDYJZQDO-OAHLLOKOSA-N 469.268 4.178 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1 20461230 LPYHRAXWQQJVCW-UHFFFAOYSA-N 498.048 4.264 0 40 JIAB CCCc1nn2c(=O)cc(COc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)nc2s1 20859508 UUZKXMXPKAZUBV-UHFFFAOYSA-N 490.994 4.137 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccnc2SC(F)F)sc(CC)c1C 24771150 RZFNRMQSYANSKB-UHFFFAOYSA-N 458.508 4.301 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1C 24946014 GHHVMUGVPHRGIL-VWLOTQADSA-N 483.659 4.201 0 40 JIAB O=C(CSc1nnc(-n2cccc2)n1Cc1ccccc1)Nc1ccc(OC(F)F)cc1 28534843 RUSWKFXZAGUESD-UHFFFAOYSA-N 455.490 4.449 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCc4sccc4[C@@H]3c3cccs3)CC2)cc1 28930436 MROWAKQWCCXRKE-RUZDIDTESA-N 465.644 4.309 0 40 JIAB NC(=O)c1cc(-c2csc(NC(=O)c3ccc(SCc4cn5ccccc5n4)cc3)n2)c[nH]1 30984441 CXOCWCCBUDGBRH-UHFFFAOYSA-N 474.571 4.429 0 40 JIAB O=C(/C=C/c1cccc(Br)c1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31186107 FIYCYMMFVMNPAE-CMDGGOBGSA-N 453.380 4.286 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32640383 YKDWDVMNNBKSDQ-QZTJIDSGSA-N 484.430 4.015 0 40 JIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32772715 ZKZPGQFMXONMKY-RBBKRZOGSA-N 456.608 4.254 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)Cc2ccc(Cl)cc2)CC1 33660852 IMEBWJFMSSWCRJ-UHFFFAOYSA-N 479.433 4.108 0 40 JIAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc1 35372887 VBNLLQZXTOWAKP-UHFFFAOYSA-N 456.999 4.344 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccccc4)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)c(OC)c1 35828309 SBEAYHPAOROGRS-XPGKHFPBSA-N 480.520 4.102 0 40 JIAB C[C@H](CCc1ccccc1)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 40156660 DBHMSUUDBBDSAD-LJQANCHMSA-N 493.654 4.400 0 40 JIAB O=C(COc1cccc(C(F)(F)F)c1)NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1 41077186 BRYADLCPMIOJSP-UHFFFAOYSA-N 494.882 4.185 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)c1 57492769 QMCSYHPBKWGDEK-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3nc4ccccc4s3)c2=O)c1 57492809 CDCNFTPGGLACTN-UHFFFAOYSA-N 462.556 4.079 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(-n3cnc4ccccc43)nc2)c1 62579935 CEVWBBCJHAEEIV-UHFFFAOYSA-N 497.580 4.176 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C(F)(F)F)c5)nc34)n2)c1 67218807 BOVOQAJDCLMMIM-UHFFFAOYSA-N 494.433 4.179 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2 67291213 NMHCZUOFCSPVNQ-UHFFFAOYSA-N 485.565 4.393 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)Nc1cc(F)ccc1F 67318395 RHMZSQTZLKVZKU-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)c(Cl)c1 67323255 XGGVODFRPNVEKY-UHFFFAOYSA-N 480.725 4.341 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1c(Cl)cccc1Cl)[C@H](c1ccc(Br)cc1)N1CCCN21 100165911 LLYHWUSAOTXZRZ-RYRKJORJSA-N 481.177 4.292 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 100766277 OFXKPXNHFCOXLP-ZLNRFVROSA-N 488.565 4.465 0 40 JIAB O=C(CSc1nn(Cc2ccccc2)/c(=N\Cc2ccccc2)s1)NC(=O)NC1CCCCC1 102768040 CFUVCELYMWVDJN-SHHOIMCASA-N 495.674 4.344 0 40 JIAB CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)ccc1O 166170459 YWJHESKSYSRDKZ-CMISJSSVSA-N 480.589 4.423 0 40 JIAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 222869533 KUHWAUJRHXXNOW-UHFFFAOYSA-N 456.995 4.351 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)CC2)c1 223377781 QEVHEMPMPMGGLI-UHFFFAOYSA-N 491.038 4.347 0 40 JIAB Cc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccccc1 223902780 ZWYLEQAAUBKJTA-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 224438774 SKHBXLCVOIJGFA-HXUWFJFHSA-N 453.366 4.324 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)Nc3nnc(SC(C)C)s3)c2)cc1 224729427 JWELKJFLWNCSMW-UHFFFAOYSA-N 462.622 4.424 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccco1)Nc1ccccc1 225501341 YGVXVNPPJOLEHM-ZEQRLZLVSA-N 457.559 4.136 0 40 JIAB COc1ccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 226052023 SDJNVKLQBBXVST-UHFFFAOYSA-N 481.014 4.344 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(Cl)cc1 226083651 BQWIQHZNRQHBRM-GOEBONIOSA-N 485.831 4.381 0 40 JIAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2c(F)cccc2F)CC1)N1CCOCC1 257250508 JMUKDZBMGYCZGI-UHFFFAOYSA-N 492.950 4.169 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc4ccccc34)c(Br)c2)C1=O 408591734 KDVUEJGFRCTPQU-YBFXNURJSA-N 481.302 4.159 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667916 QOZMCFZRQMNFSI-JCGIZDLHSA-N 499.350 4.408 0 40 JIAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)c(Br)cc1OCc1ccc(C)cc1 409029939 DGZMKBWWOIPBSM-MFOYZWKCSA-N 461.381 4.375 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 409126704 MQUQWLUNINHCAF-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3CC)n2CC)cc1 409168546 MJBBXJWCIXSBKH-SFHVURJKSA-N 495.649 4.237 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(C)c2)C3=O)cc1 409180666 XYSJMNGKBCZCRA-UHFFFAOYSA-N 471.465 4.069 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409359843 YLBOPSHADKTMIB-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB CN(C(=O)OC(C)(C)C)c1cc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)n(C)n1 585091814 UFLGCTZCVQGQDF-UHFFFAOYSA-N 478.549 4.332 0 40 JIAB Cc1cnn(Cc2ccc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)o2)c1 643554678 XKVXWHZHZSCCKU-UHFFFAOYSA-N 491.636 4.190 0 40 JIAB CCc1nccn1CCCOc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OC 2037928524 FZMWKDOBSXMFOW-NDEPHWFRSA-N 479.621 4.329 0 40 JIAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3cccs3)cc1)C2=O 1099273 JYGVKCBVTXYJDX-UHFFFAOYSA-N 456.479 4.445 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1)c1ccncc1 1354562 HYIFIPQPWGTKCE-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB COc1cc(C(=O)Nc2ccc3nc(C)n(Cc4ccc(F)cc4)c(=O)c3c2)cc(OC)c1OC 1363095 VTCICRORQPXOQQ-UHFFFAOYSA-N 477.492 4.170 0 40 JIAB CCOc1cc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)ccc1F 1430057 UMFYFZOOWQPSHM-UHFFFAOYSA-N 460.449 4.434 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2195468 YWFQTFXWTKHDKL-LJQANCHMSA-N 477.966 4.424 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2357550 AMOHBIPKYCEKHM-UHFFFAOYSA-N 469.520 4.487 0 40 JIAB COCCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2sc3c(c2c1=O)CCCC3 3456952 KILWMSXRWZVNMI-IBGZPJMESA-N 483.659 4.269 0 40 JIAB CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@H](CC)C(=O)N32)ccc1OC(C)=O 3636717 ZCEJQYIGDXIPJJ-QUCCMNQESA-N 460.552 4.001 0 40 JIAB CCOC(=O)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(OCC)cc1 8720409 OILCSOBRWOBRQT-UHFFFAOYSA-N 465.535 4.179 0 40 JIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8749251 MANTWRXTXUUYRS-UHFFFAOYSA-N 477.546 4.202 0 40 JIAB CCOc1cc(N[C@H](C)C(=O)NCC(F)(F)F)c(OCC)cc1NC(=O)c1ccccc1 8779854 SCOUMTWJFALERC-CQSZACIVSA-N 453.461 4.215 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810032 FJWIQBHDHXWNOQ-UHFFFAOYSA-N 462.930 4.261 0 40 JIAB CC[C@@H](N1C(=O)N[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8868600 IURLZLXNDXHRJK-IUHXZHBMSA-N 481.490 4.361 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCCC(C)C)C(=O)[C@]31C 8918183 ZONPKIDOFKYAQZ-MHZLTWQESA-N 474.561 4.193 0 40 JIAB biogenic Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(C)cc2C)c1 8995194 LDDKKOBMNYAWGI-UHFFFAOYSA-N 472.589 4.118 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 9088892 TYFHDWKYGMCJQS-OAHLLOKOSA-N 484.387 4.348 0 40 JIAB COc1ccc(OCCOc2ccccc2C)c(/C=c2\sc3nc4ccccc4n3c2=O)c1 9246392 YCDJQEVMLUALLW-JLPGSUDCSA-N 458.539 4.232 0 40 JIAB NC(=O)N[C@H](CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1Cl 9318191 SRVMLMGUZZNPKS-LJQANCHMSA-N 452.946 4.063 0 40 JIAB Cc1cc(C)n(-c2nc(SCC(=O)N3CCCCC3)c3c4c(sc3n2)COC(C)(C)C4)n1 9345763 WXDLCIBVTVQAEY-UHFFFAOYSA-N 471.652 4.450 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccccc3)C2)cc1 9380878 OZWUGUQDYWIRHL-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)N4CCC(Cc5ccccc5)CC4)CC3)CC2=O)cc1 9426590 AKMUSNLSKCOMCU-AREMUKBSSA-N 487.644 4.068 0 40 JIAB COc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)cc1OC 9448473 IDLPTAULXOPQJG-UHFFFAOYSA-N 468.513 4.275 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 9492001 HAUHOLDENZIAMI-UHFFFAOYSA-N 467.551 4.024 0 40 JIAB O=C(COC(=O)c1cc(Cl)cc(Cl)c1I)NC1CCCCC1 9509884 KOFZAJVVFHOXPK-UHFFFAOYSA-N 456.107 4.204 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 9780930 TWWDVRUJLTXPJD-JYFHCDHNSA-N 477.561 4.049 0 40 JIAB CC(C)CN(C(=O)CSc1nnc(-c2ccccc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1 9813435 RHKBXHUQYWRHGU-IBGZPJMESA-N 469.632 4.061 0 40 JIAB CCOc1ccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 10079752 LUCJWGFLXGKYKB-UHFFFAOYSA-N 493.560 4.211 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Br)cc2)cc1 10119463 HIXJHTNSBXDGCD-UHFFFAOYSA-N 487.375 4.461 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CCS(=O)(=O)c2ccc(Br)cc2)c1 11436702 FYRHREFXYFMEDP-LJQANCHMSA-N 454.386 4.077 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21 12467021 GHHILXANPAUNRE-CALCHBBNSA-N 480.590 4.285 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCCCC1 12558566 GSCYJIGGAGTSPK-NTKDMRAZSA-N 465.594 4.495 0 40 JIAB CC(C)c1ccccc1-n1ccnc1SCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12604092 BSYLARGSPAVZRR-FQEVSTJZSA-N 469.632 4.308 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 12638986 QCKXVPFBCUEPMF-UHFFFAOYSA-N 466.987 4.177 0 40 JIAB CSCC[C@@H](C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1)N1C(=O)c2ccccc2C1=O 12767023 TWMNCMAZOHVWSA-IBGZPJMESA-N 487.553 4.369 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCCc2ccccc21 12798559 AWNXWQDOZMKVOL-UHFFFAOYSA-N 452.498 4.086 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 12798730 WLSDYOATEYGLIR-MRXNPFEDSA-N 464.393 4.106 0 40 JIAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 12910490 JTUCBNYXLXRYIO-KETPHWKMSA-N 457.574 4.045 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N[C@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1 12931172 BMXBNMVNDAOLSB-CYBMUJFWSA-N 451.470 4.442 0 40 JIAB C[C@@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(CCc2ccccc2)CCc2ccccc2)C1=O 12974028 APNFMEJKMJZKCB-NDEPHWFRSA-N 491.538 4.046 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)CCC(=O)c2ccc(I)cc2)c(C)c1 12975704 HEOJAUAQQWCMFC-UHFFFAOYSA-N 492.357 4.276 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2cccc(F)c2)n1 12977297 LJSHYXDYDGFKRE-UHFFFAOYSA-N 456.930 4.430 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCc1cccc(C)c1)C(=O)Cn1nnc2ccccc21 13023414 NLLDBAVFFOKOSN-HHHXNRCGSA-N 498.631 4.252 0 40 JIAB CCOC(=O)c1c(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)sc2c1CC(C)(C)NC2(C)C 13097351 CUNBFGMJHBJPNR-UHFFFAOYSA-N 482.606 4.206 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 13120686 ZGWTYZCMHYCGGH-LBPRGKRZSA-N 472.368 4.090 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504774 KDAIHZQBUZKVCU-XMMPIXPASA-N 464.495 4.050 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2nc3c(cc2c1=O)CCCC3 13513920 QBBHZXPKINCKMW-UHFFFAOYSA-N 473.396 4.184 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 13546667 DCFIWYKSQMVPRL-KGENOOAVSA-N 458.470 4.460 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)c1 13668454 WJTSQTBNWCSUAC-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)c1C 13671516 FLMZXUQDHGGTIR-UHFFFAOYSA-N 464.031 4.363 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13677523 OHRPXOBHNLPJPG-HNNXBMFYSA-N 484.405 4.132 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681112 VIIJNYMEPVDXRP-IZKRSNETSA-N 487.021 4.381 0 40 JIAB CC[C@H](C(=O)Nc1ccc(I)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712054 SUCBWGISHWFXCZ-MRXNPFEDSA-N 492.766 4.128 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)NC1CCCCC1 13956638 VDWXFZCMLKJNAD-AWEZNQCLSA-N 483.560 4.428 0 40 JIAB COc1ccc(CCN(C)Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)cc1OC 14076920 HWKGSLUKOQVSNS-UHFFFAOYSA-N 453.539 4.482 0 40 JIAB CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14271770 QIHKRAFWXLWUBT-UHFFFAOYSA-N 463.003 4.289 0 40 JIAB O=C(CCCc1ccccc1)Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O 16047855 TWNLYBMBDVRPPZ-UHFFFAOYSA-N 471.560 4.060 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc3c(c2)CCC3)c(OC)cc1NC(=O)c1ccccc1 16095927 DOMKPEYTEYOGST-UHFFFAOYSA-N 452.532 4.246 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCc2cccnc2)CCC3)n1 16751587 PUVVNAVTSMPVCK-UHFFFAOYSA-N 474.011 4.370 0 40 JIAB Cc1sc2ncn(Cc3cc(=O)n4cc(Br)ccc4n3)c(=O)c2c1-c1ccccc1 18329016 GVKBBVQVNXRAGB-UHFFFAOYSA-N 479.359 4.252 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 19932387 UICLXUOPTQBVIE-VWLOTQADSA-N 486.678 4.197 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007917 CQFSGBGAMOENQO-FQEVSTJZSA-N 495.345 4.256 0 40 JIAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1cccc(Br)c1 20013538 CQSTYNKBPFFPJD-HNNXBMFYSA-N 461.381 4.100 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1 20017295 LZWXGYFENVNFBB-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB CC1CCN(C(=O)[C@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)CC1 21140101 ZQNOJYKGZFWDDI-ROUUACIJSA-N 453.612 4.345 0 40 JIAB O=C(COC(=O)CCCc1nc2ccccc2s1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 21468845 CYKNIRBATZKIEJ-UHFFFAOYSA-N 489.479 4.400 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)c1ccc(OC)cc1 22368989 BLMLQCRZQHINJN-QHCPKHFHSA-N 456.539 4.297 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3)CC2)cc1OC 22626925 ZHYOBGXFAWULAZ-QFIPXVFZSA-N 479.606 4.124 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(CCOc2ccc(Cl)cc2)CC1 22914369 BRECMCHEJQHIPY-KRWDZBQOSA-N 466.409 4.334 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 23157236 QPOQOBOEDPWBKK-HXUWFJFHSA-N 465.579 4.069 0 40 JIAB CCOC(=O)Cc1nnc(SCc2csc(-c3cccc(OC)c3)n2)n1Cc1ccco1 23983777 GSBFYAMFRJRQGJ-UHFFFAOYSA-N 470.576 4.449 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1C(=O)N1CCC(C)CC1 26118995 QPDXGNZUDGVQKX-UHFFFAOYSA-N 461.609 4.040 0 40 JIAB COc1cccc(CNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)c1 27564057 PJUFJOLXSWHAMZ-MHZLTWQESA-N 453.542 4.357 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(-n3nc(C)c(Br)c3C)cc2)c1 27924823 JFGPLKQSLJAYDY-UHFFFAOYSA-N 466.357 4.070 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC(C)(C)C)cc3c2)cc1OC 28208886 OIXZFOUQVDQUPI-UHFFFAOYSA-N 462.593 4.272 0 40 JIAB O=C(c1ccc(COc2ccc(Br)cc2Cl)o1)N1N=CC[C@@]1(O)C(F)(F)F 28631857 MRRUIZPPYPZCLG-OAHLLOKOSA-N 467.625 4.357 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccccc3F)N(c3ccc(Br)cc3F)[C@H]2C1 32641126 NXJZPKABVWILJH-RDJZCZTQSA-N 473.364 4.002 0 40 JIAB CCOc1cc2c(cc1NC(=O)CSc1nnc(C)n1-c1ccccc1OC)O[C@H](C)C2 32756099 WYVPVZNJXIEGJJ-CQSZACIVSA-N 454.552 4.037 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(OCCC(C)C)cc2)C1=O 32814465 LJTKOOWGCUJDTN-XMMPIXPASA-N 457.958 4.479 0 40 JIAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)n1 36393629 UIGHAAXQIDYCQH-UHFFFAOYSA-N 498.870 4.057 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)c1 45970113 NPFMCDMFQQQXFT-UHFFFAOYSA-N 495.611 4.149 0 40 JIAB Cc1nc(COc2cccc(C(=O)NCCCCN3CCN(Cc4ccccc4)CC3)c2)cs1 48355040 CTUFZSNDRBCSQD-UHFFFAOYSA-N 478.662 4.358 0 40 JIAB CCOC(=O)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Cc1ccccc1 60155305 ICUJDNFCTDSHPO-RPBOFIJWSA-N 458.558 4.086 0 40 JIAB COc1ccccc1-n1c(-c2cccs2)nn(CN2CCN(C(=O)c3ccoc3C)CC2)c1=S 62566456 QPMVRMUQSDEWOA-UHFFFAOYSA-N 495.630 4.457 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3C)n(Cc3cccc(OC)c3)c(=O)c21 64817439 OTIGDEHKKASPJH-UHFFFAOYSA-N 491.617 4.326 0 40 JIAB Cc1ccc(/C=C/S(=O)(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)cc1 77200775 LZZHMFLJMSRNNU-JQIJEIRASA-N 468.600 4.155 0 40 JIAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2C)cc1 100820357 KDWDXVSDXGVCLR-VHXPQNKSSA-N 475.636 4.190 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(OC)ccc21 100821070 XESVWMMEZCJVMT-CGZGMLGNSA-N 487.647 4.139 0 40 JIAB O=C(CN1C(=O)CC(c2ccccc2)=Nc2ccccc21)N1CCN(c2ccc(F)cc2)CC1 101354189 KESUUDZGZMKTHP-UHFFFAOYSA-N 456.521 4.032 0 40 JIAB CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103461367 BZLWMYVSAZFXPX-AEBIXVEQSA-N 452.913 4.346 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@@H](C=C2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2[C@H]1C(=O)c1ccccc1 104161361 ABRSXJXOKZLPEM-TUPPOGIXSA-N 492.531 4.193 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1OCC(=O)O 106738286 CRFBQCXEANGJNO-WSVATBPTSA-N 491.905 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)C2CCCCC2)cc1Cl 108206225 SMXPWEWJYUZEHJ-UHFFFAOYSA-N 465.015 4.297 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 123427651 CZWCJGAMABAMRM-KTCVFPHMSA-N 478.626 4.187 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 222538005 KSFRFCMTGSMQKW-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(Cl)cc2)C(=O)COc2ccccc2)cc1 222851008 UERKKTGVFWUGCN-LJQANCHMSA-N 466.965 4.461 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 223580694 DBFZUAXDPPBHQA-SFHVURJKSA-N 461.400 4.307 0 40 JIAB COc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1Br 223584749 JZHLIACMWOVCNQ-UHFFFAOYSA-N 480.384 4.284 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223638175 LRKASWLIQHBJBE-QFIPXVFZSA-N 487.021 4.230 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)S(C)(=O)=O 224113702 UJEUMFDTRDGTIJ-LJQANCHMSA-N 460.596 4.050 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224157455 YHIVIZZTCCDMHT-LJQANCHMSA-N 459.395 4.042 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225167509 ZMSBFFKVSOEYBG-UHFFFAOYSA-N 461.609 4.137 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 225210219 PFJUNWJIEOPLTC-IZZNHLLZSA-N 498.612 4.088 0 40 JIAB Cc1ccc(CN(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 225349139 GMQOWPXPCLKEQD-UHFFFAOYSA-N 475.463 4.113 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC)c1ccc(OC)c(C)c1 225409240 PGHBBSYHFJXNBR-JOCHJYFZSA-N 474.623 4.314 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@@H](C)C(=O)NC(C)C)c1 225661020 VDOYAXOTPVOZEX-HNNXBMFYSA-N 497.817 4.432 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1 226085323 NYYMCSFAIAIVIR-UHFFFAOYSA-N 481.412 4.258 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3cnccc23)CC1 257256662 KMKAFKALFAECHX-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCCC[C@H]1C1CCN(C(=O)Cc2ccccc2F)CC1 257256799 KMZFXLYPSVALOA-DEOSSOPVSA-N 468.617 4.398 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@H](c2nccnc2Oc2ccccc2F)C1 257278344 OBWRWPVSQGWVOU-KRWDZBQOSA-N 456.481 4.280 0 40 JIAB C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 299817785 STFFIQHUWFISBB-ONODBPNNSA-N 470.606 4.131 0 40 JIAB biogenic,in-vitro CC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408593980 RBTDMIXDYAKMPI-LBPRGKRZSA-N 464.893 4.453 0 40 JIAB COc1c(Br)cc(/C=C(\Sc2nnc(C)o2)C(=O)O)cc1Br 408633189 WYLTZOICFVPJHS-YHYXMXQVSA-N 450.108 4.129 0 40 JIAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652816 CZIPUTGLLSDATE-XOHXRVGDSA-N 490.556 4.016 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657706 IXERABSMNRMJPD-UEVCKROQSA-N 474.557 4.196 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1 408664651 SDEPHKZDIYAONI-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 408672290 VDPACXCZYKSVJC-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCCCC2)c1 408675622 JUQHTUPQQOLMEM-UHFFFAOYSA-N 452.960 4.221 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409027343 CMGTTWOSGDGWCP-SFHVURJKSA-N 482.558 4.449 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccc(Br)cc1 409140931 FSRZVGUGWCASCH-RQZCQDPDSA-N 478.320 4.158 0 40 JIAB O=C1N/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccccc1 409229754 UPPTZIGNAMCWDQ-RIYZIHGNSA-N 452.102 4.010 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3ccccc3OCCOc3ccccc3)C2=O)CC1 409348786 PILZJKQSMCSGRQ-HAVVHWLPSA-N 480.586 4.439 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2C)c1 409350025 WTSBODOIOBLNLX-UHFFFAOYSA-N 454.552 4.000 0 40 JIAB Cn1ncc2c1CCC[C@@H]2NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 507053475 QOXPEULQWRLGLI-FQEVSTJZSA-N 472.467 4.264 0 40 JIAB Cc1cnn(CCOc2cccc(CN3CCC[C@](O)(COc4ccccc4F)CC3)c2)c1 585270633 HDMZUKRNWJRKND-AREMUKBSSA-N 453.558 4.206 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2ccnc2C(C)C)Cc2ccc(F)cc21 643558178 LFKSIUNHAPFKMC-UHFFFAOYSA-N 471.621 4.032 0 40 JIAB CC(C)c1cc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)n[nH]1 643565521 HWSGIMZTYQYZEY-UHFFFAOYSA-N 452.599 4.067 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)[C@@H]2CCN(C)C2)Cc2cc(F)ccc21 643572931 QBGRNKSOZLHSQD-HSZRJFAPSA-N 488.692 4.237 0 40 JIAB Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@H]21 656425144 FKTXWADOLZHRKT-WELLZUMNSA-N 494.643 4.196 0 40 JIAB CC(C)N1CC(=O)NCCCCCOc2ccc(CCC(=O)N(C)Cc3ccccc3)cc2C1 1848441848 ZORHKFPTBZVXCJ-UHFFFAOYSA-N 465.638 4.167 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1 639452 LURMWMMCMQASTK-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@@H]3C)cc2c1 892892 YXZFPAOCMYINTG-FYSMJZIKSA-N 456.550 4.179 0 40 JIAB COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCC[C@@H]2C)cc1 907098 XIMQUPGFQKRRNS-SFHVURJKSA-N 498.678 4.468 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccccc1)C2=O 1289214 ZRHJYQXZOIHUMA-KRWDZBQOSA-N 456.498 4.402 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1 1326714 LWOBVTVWOANXCZ-JXFKEZNVSA-N 487.438 4.483 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3ncn4c(SCC(=O)NCc5ccco5)nnc4c23)C1 1327012 LQVYVUPJKTUZSR-CYBMUJFWSA-N 455.609 4.492 0 40 JIAB O=C1COc2ccc(C(=O)c3ccccc3C(=O)NCc3cccc(C(F)(F)F)c3)cc2N1 1384194 QLTGRMJHWWDDKL-UHFFFAOYSA-N 454.404 4.197 0 40 JIAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2ccccc2c1=O 2619625 UMJRNJFANJNHCJ-HZPDHXFCSA-N 488.009 4.084 0 40 JIAB COc1cc(-c2cc(C(=O)N3CCN(c4ccccn4)CC3)c3ccccc3n2)cc(OC)c1OC 2620836 KYEGRIRKYLGVNS-UHFFFAOYSA-N 484.556 4.285 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2C)cc1 3283440 QLVWNBZTKUFHQY-UHFFFAOYSA-N 473.598 4.462 0 40 JIAB COc1cc(/C=c2/sc3nnc(-c4ccccc4)n3c2=O)ccc1OCc1ccc(C)cc1 3651481 JSXIPVXUZIYGEU-HZHRSRAPSA-N 455.539 4.262 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2cc[nH]n2)c2ccc(F)cc2)cc1OC 6282447 DWLSIARSAUTSIZ-HSZRJFAPSA-N 466.513 4.013 0 40 JIAB CCc1cc2c(=O)n(CCc3ccccc3)c(SCC(=O)NCC(F)(F)F)nc2s1 8825854 BQVSQPYROBUKPU-UHFFFAOYSA-N 455.527 4.034 0 40 JIAB Cc1ccc2nc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)cn2c1 8861597 RIKGCLNVMHYEHZ-UHFFFAOYSA-N 469.592 4.160 0 40 JIAB CCOc1ccc(CN(C(=O)Cc2coc3ccc(CC)cc23)[C@H]2CCS(=O)(=O)C2)cc1 8869295 NOFASMJZRYAYTJ-NRFANRHFSA-N 455.576 4.152 0 40 JIAB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2 8989987 QQZQZWVJAQTINL-IAZBVKJKSA-N 452.554 4.126 0 40 JIAB NC(=O)c1ccc(NC(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)cc1 9101414 CIFJMFMRRMTADA-UHFFFAOYSA-N 462.456 4.140 0 40 JIAB CCCCOc1ccc(-n2c(N)c(C(=O)NC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 9310668 IWQLZVTXFOXPPU-IBGZPJMESA-N 459.550 4.244 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1CCCO 9409195 GOFGDOHIEDGNMX-AREMUKBSSA-N 455.514 4.289 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9411030 HRVZNPMOJFCHGH-SJORKVTESA-N 485.414 4.040 0 40 JIAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 9435606 VVPJMKNHZDZDTF-DNVCBOLYSA-N 462.403 4.341 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)CSc2ccccc2C)cc1 9493402 FGJIUASPHPYZAY-UHFFFAOYSA-N 492.597 4.250 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccccc3)n2[C@@H](C)COC)c1 9494106 UGAJUOAOLWTEIY-SFHVURJKSA-N 474.652 4.475 0 40 JIAB CCOc1ccccc1NC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12 9519919 NIQWJVORARJQPH-UHFFFAOYSA-N 499.633 4.098 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 9569499 CFNQGRIRBBRUJF-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB Cc1ccc(-c2csc(NC(=O)COC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)n2)cc1 9583028 QFUCIZMOUZUWOG-UHFFFAOYSA-N 488.569 4.350 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCCCOc3ccccc3)o2)c1)N1CCCCC1 9588796 KKKKBQDFOWGLNF-UHFFFAOYSA-N 459.593 4.472 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9593758 DBBUOVDDFMHVQG-UHFFFAOYSA-N 466.607 4.365 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 9595957 FNGJZMVMNFYWRJ-DXPJPUQTSA-N 472.570 4.436 0 40 JIAB COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1S(=O)(=O)NCCc1ccccn1 9617093 WMFZTMIWWCRTOC-UHFFFAOYSA-N 461.543 4.017 0 40 JIAB COC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)CC1 9631106 BIMJCRPORYRDQD-UHFFFAOYSA-N 463.003 4.217 0 40 JIAB COc1ccc2c(COC(=O)COc3ccc(Cl)cc3Br)cc(=O)oc2c1 9634055 AOHCNXQDOUAGCD-UHFFFAOYSA-N 453.672 4.340 0 40 JIAB COCCn1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nc2sc3c(c2c1=O)CCCC3 9664136 POSKJRJLEJMYPX-INMHGKMJSA-N 463.669 4.016 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1OC 9738244 FBGRKUJRPHRBLI-UHFFFAOYSA-N 469.954 4.459 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 9984673 NIDNJLBFUKOTMR-SANMLTNESA-N 485.584 4.448 0 40 JIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187007 RYSKKLUOUGURKZ-MRXNPFEDSA-N 476.601 4.055 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc2c1=O 10785935 GKOXCSFHQKZTGN-UHFFFAOYSA-N 476.396 4.316 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 12490126 ULWABIKYFCWZRU-QHCPKHFHSA-N 463.603 4.476 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)c3ccccc3Nc3ccccc3)ccc21 12651366 PDWMKKFOYFCMHS-UHFFFAOYSA-N 464.543 4.182 0 40 JIAB COC(=O)c1ccoc1CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 12904779 NTMACPHUNHUTLV-UHFFFAOYSA-N 453.438 4.476 0 40 JIAB COc1ccc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2cccc(Cl)c2)c(OC)c1 12930252 ZBFSKKJWHRBGEO-UHFFFAOYSA-N 454.976 4.033 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(F)cc1 12938607 XZUZCSHMZKPNNJ-QHCPKHFHSA-N 473.504 4.448 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)cc1 13138236 ZHTHBIWYTCIKCK-UHFFFAOYSA-N 472.592 4.051 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4F)c3)nc2s1 13368266 PMPZQTMHXUGHSD-UHFFFAOYSA-N 452.511 4.464 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500371 SFVLLTHCYAJMOW-VWLOTQADSA-N 483.576 4.259 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500593 AOKSMOHJHAEEEE-ZCYQVOJMSA-N 478.641 4.452 0 40 JIAB Cc1cc(Cl)cc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)c1 13578992 IMYZSZBFMMNEAJ-UXHICEINSA-N 470.909 4.049 0 40 JIAB O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccccc12)NC[C@@H]1CCCO1 14093536 SRSNLSIMDDACOD-INIZCTEOSA-N 458.381 4.447 0 40 JIAB CCOC(=O)[C@H]1CSCCN1C(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 14171811 ZYWXRALNTDVAQP-QGZVFWFLSA-N 464.012 4.229 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)C1CCN(C(=O)/C=C/c2ccccc2)CC1 14231473 YJXGEXRPHJCSIM-BQYQJAHWSA-N 454.954 4.070 0 40 JIAB CC[C@H](Sc1nnc(-c2cccc(OC)c2)n1Cc1ccco1)C(=O)Nc1cc(C)on1 14252205 QEYMZLDWURHWDP-SFHVURJKSA-N 453.524 4.401 0 40 JIAB CCN1CCN(c2ccc(NC(=O)COC(=O)c3ccccc3COc3ccccc3)cc2)CC1 14901958 SGJUOVHXVKHEHR-UHFFFAOYSA-N 473.573 4.203 0 40 JIAB CCC(=O)N1C(=O)[C@@]2(SCC(=O)N2c2ccc(OCc3ccccc3)cc2)c2ccccc21 15083244 KYQWDWSBJVZNLE-SANMLTNESA-N 458.539 4.482 0 40 JIAB O=C(N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Cl 15890128 NCZWQXNXYILCLJ-QUJCMNEKSA-N 475.203 4.047 0 40 JIAB biogenic CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N12 16006904 PHLSBOHMJKEABJ-XVOBZGQLSA-N 452.485 4.388 0 40 JIAB Cc1ccccc1CN1CCN(c2cnn(CCOc3ccc(Cl)cc3)c(=O)c2Cl)CC1 16737878 WAARXYXQUQQCRS-UHFFFAOYSA-N 473.404 4.260 0 40 JIAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 17054081 CJZAKLRFLQSGFQ-UHFFFAOYSA-N 482.414 4.264 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]2C1 17986995 ATOMMCWASRSZKO-PMACEKPBSA-N 482.330 4.335 0 40 JIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 20452130 OIFAYPVCZCVCQC-FQEVSTJZSA-N 453.029 4.052 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)Cc1ccc(Cl)s1 21112674 BOPYJNLSZDOCLS-UHFFFAOYSA-N 452.363 4.424 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N[C@@H](C)c3ccc(OC)c(F)c3)c2c1C 21865830 UTKQWKGGRDELEC-HNNXBMFYSA-N 488.585 4.329 0 40 JIAB COc1ccc([C@H]2CCCN2Cn2nc(N3CCCCC3)n(C[C@@H]3CCCO3)c2=S)c(OC)c1 21997165 UOSCAQRXSDVJGU-RBBKRZOGSA-N 487.670 4.395 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1 22565702 IATWEIWOAYSIEL-UHFFFAOYSA-N 458.609 4.071 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1Cl 22755803 ARKQFZDDKWPHNC-UHFFFAOYSA-N 496.157 4.437 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1ccccc1 22851511 REDIHNBXTSWQEQ-HSZRJFAPSA-N 462.525 4.239 0 40 JIAB CCC(=O)Nc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)c1 23184535 SAHWVZOCAQZZTF-XMMPIXPASA-N 477.586 4.098 0 40 JIAB C[C@]1(CSc2ccccc2C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)NC(=O)NC1=O 25056528 YNMZUFYKWMGESL-IZHWHUGBSA-N 480.615 4.006 0 40 JIAB O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1C[C@@H](O)COc1cc(Cl)ccc1Cl 28918505 PFFGFMWLZIZBLM-BISSLNBESA-N 463.361 4.382 0 40 JIAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1)c1ccc(OC)cc1 30851251 WAEAIMRYAXHCSZ-HSZRJFAPSA-N 498.601 4.419 0 40 JIAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl 32126306 YIENYJGNGDQHMC-UHFFFAOYSA-N 465.922 4.238 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)n2)c1 32869136 HJGQGGZNBKCBIE-UHFFFAOYSA-N 473.473 4.177 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 32908655 JDIQZQYIMNZJCM-SFHVURJKSA-N 471.623 4.339 0 40 JIAB O=C(c1cnc2ccc(F)cc2c1S(=O)(=O)c1ccc(Br)cc1)N1CCCC1 33249330 CPADRGXPMJYIQQ-UHFFFAOYSA-N 463.328 4.205 0 40 JIAB COc1ccccc1N1CCN(C(=O)COc2ccccc2-c2nc(-c3cccc(C)c3)no2)CC1 35528339 IYKFJIGVQZDKDF-UHFFFAOYSA-N 484.556 4.448 0 40 JIAB COc1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccccc2)cc1 35598302 IPFJFXKPMCWFLR-HSZRJFAPSA-N 469.559 4.080 0 40 JIAB COc1ccc(NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)cc1S(=O)(=O)N1CCCCC1 39747809 LOVRQQJTVDBAPQ-UHFFFAOYSA-N 485.650 4.029 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40283140 AOVSZTMCTTVZAV-VQTJNVASSA-N 466.563 4.228 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)c(Cl)c1 46047435 FBDRYNQMTFMBOB-UHFFFAOYSA-N 453.955 4.190 0 40 JIAB C[C@H](N[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccccc1 57315224 JYLIYMKGLDOENW-DLBZAZTESA-N 450.004 4.192 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CNc1ccc(N2CCN(Cc4ccccc4)CC2)cc1)OCO3 57712634 QPNYQFSVFHSDSP-UHFFFAOYSA-N 468.557 4.191 0 40 JIAB CC(C)(C)OC(=O)N1CCC(Oc2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)CC1 79438748 CYYZUZUECKFSLO-UHFFFAOYSA-N 478.590 4.033 0 40 JIAB CC1CCN(CCCCNC(=O)c2nnn(-c3ccc(Br)cc3)c2C(F)(F)F)CC1 95957724 YUQBBKCIORPFIB-UHFFFAOYSA-N 488.352 4.291 0 40 JIAB Cn1c(=O)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc2ccccc21 96115512 SHZHWTSBTGZIOS-QGZVFWFLSA-N 465.461 4.459 0 40 JIAB biogenic C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 100164785 QRTCHJIMWRYDOL-HLFSLLAWSA-N 489.934 4.019 0 40 JIAB COc1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(C(C)=O)cc1OC 102833543 BYKIEIKDTZQLHU-XIOXLVNTSA-N 458.946 4.086 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 103460223 CIOFOCGRLNTKHU-NCXUSEDFSA-N 459.384 4.050 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCCOc1ccc(OC)cc1 107716167 ASPDMKIDJQMWDD-MDWZMJQESA-N 472.998 4.461 0 40 JIAB O=c1/c(=C\c2ccc(O)cc2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 166171175 CTDQRSHAWAQBOO-XXMKCSCWSA-N 454.526 4.163 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1 216240019 WZHDHVHIZDCIMY-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 216478425 QUZXRQKPELUWTM-OAHLLOKOSA-N 466.987 4.023 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cccc(C)c1 222489040 ZWEHDASULUENHM-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Br)cc1 222716551 VPBTWBRJHGMIHZ-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223068850 VBVBECXXZOFVSS-ROUUACIJSA-N 483.996 4.048 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223542348 CYMARTGRDHMBGC-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 223781547 XRJPGWSGDCCCIK-OAQYLSRUSA-N 482.602 4.445 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCOc3ccc(F)cc3)ccc2C)cc1C 223949216 DLUCBHMTJKCPEZ-UHFFFAOYSA-N 456.539 4.361 0 40 JIAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 224196471 MKLQSMVRMUPURN-UHFFFAOYSA-N 473.397 4.033 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224629935 IDQBEBWNLSKASN-INIZCTEOSA-N 484.449 4.060 0 40 JIAB COc1ccccc1N(CC(=O)NCc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 224998375 UMBATEKWCXUAIE-UHFFFAOYSA-N 478.492 4.226 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 225210258 PFJUNWJIEOPLTC-CLJLJLNGSA-N 498.612 4.088 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1Cl 225239740 KVKNFZPMNPNRCD-GOTSBHOMSA-N 484.025 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC(C)C)s2)c2ccccc2)cc1 225424573 WGXKXDZXJSBYPC-UHFFFAOYSA-N 492.648 4.129 0 40 JIAB Cc1ccc2c(c1)c(=O)ccn2CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225746386 RPAYENGCRMFYSO-UHFFFAOYSA-N 451.570 4.244 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(C)cc2)cc1 225865004 KYFFPCHWUGNRJS-KQWNVCNZSA-N 450.560 4.417 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)c1 225919910 HCINTBFFWDRBIN-GOSISDBHSA-N 477.424 4.056 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)c3cccc(-c4cncnc4)n3)o2)c1 257217240 CYELUADFCZTANO-XMMPIXPASA-N 455.518 4.493 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1 257301191 RXJAEWOFXAKFMB-VBOOUTDYSA-N 492.620 4.165 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260926355 IQIDSVBCPDRGLE-MHECFPHRSA-N 458.624 4.386 0 40 JIAB CC(=O)N(Cc1cccc(OCc2ccccc2F)c1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408565917 MDMONQFVAIWDNF-UHFFFAOYSA-N 478.520 4.493 0 40 JIAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc(F)cc2)cc1 408573500 BOESVENSINDLPQ-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1C 408584221 NCXJNHXLYRSGOU-MRXNPFEDSA-N 486.977 4.194 0 40 JIAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408659540 JYEIPCUDGNPALT-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408700495 GWXGUEFMJPEDPP-UHFFFAOYSA-N 490.025 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C 408702171 KOQKWBDGYKLZDB-UHFFFAOYSA-N 471.623 4.196 0 40 JIAB C[C@@H](Sc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)C(=O)Nc1nccs1 408980564 FPCHSIKRFVNCMM-XJSUSFSXSA-N 482.612 4.184 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 408998874 PBAAUEPZTBMDCS-QDSKXPNFSA-N 466.578 4.500 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409055103 JUDIJXJSLCPUSF-GXTRAYHQSA-O 462.957 4.063 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1c(OC)ccc2ccc(OC)cc12 409061096 VDGSBNWYERIBCI-HMAPJEAMSA-N 492.553 4.013 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409151717 HGNJRIYXSNNOSL-OAQYLSRUSA-N 451.596 4.464 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Br)cc(Br)c3O)C2=O)cc1 409242051 PYADXYFZKHCBRK-VIZOYTHASA-N 466.129 4.319 0 40 JIAB Cc1cc(Nc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)n2nc(C(F)(F)F)nc2n1 523298440 JKSLTCDCTOFDRE-UHFFFAOYSA-N 463.441 4.391 0 40 JIAB C[C@H](C(=O)NCCc1ccccc1)S(=O)(=O)Cc1ccc(OCc2ccc(F)cc2)cc1 591833523 RFUNGFSBFOTXJK-LJQANCHMSA-N 455.551 4.067 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cc1 643561537 QTRBJTHURNEOSU-MHZLTWQESA-N 450.579 4.181 0 40 JIAB CC[C@H]1NC(=O)N(c2cccc(NC(=O)NC[C@@H](O)c3ccc(-c4ccccc4)cc3)c2)C1=O 1662220123 ANWPERJGWRXQJH-DHIUTWEWSA-N 458.518 4.044 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N(CC(=O)O)Cc2ccc3c(c2)CC(C)(C)O3)cc1 2037872571 GWTCLHVCQJLNBR-UHFFFAOYSA-N 461.518 4.274 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(F)cc2)CN(C)C(=O)c2cccc(c2)OCC1 2037989152 XLSMTIYAFNZGGC-MUUNZHRXSA-N 481.612 4.344 0 40 JIAB O=C(NCc1ccccc1)[C@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1 898103 VFIDNEZIAUWNTO-SVBPBHIXSA-N 486.568 4.361 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C[C@H]2CCCO2)cc1OC 904692 OTGUEJGIDOCLFV-HXUWFJFHSA-N 482.606 4.489 0 40 JIAB O=C(CSc1nc(COc2ccccc2)nc2sc3c(c12)CCCC3)N1CCOCC1 1339842 YYCSZVRSTPGXDN-UHFFFAOYSA-N 455.605 4.100 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2149834 BAEOJOGMJJXJAN-NRFANRHFSA-N 471.575 4.469 0 40 JIAB biogenic CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nnc2-c2cccnc2)cc1 2384919 KJZQFGUPQDMJNN-UHFFFAOYSA-N 475.530 4.157 0 40 JIAB Cc1ccc2nc(NC(=O)CSCC(=O)OCC(=O)c3ccc(Br)cc3)sc2c1 2490320 LBIRYDZOCOFCRU-UHFFFAOYSA-N 493.404 4.465 0 40 JIAB aggregator O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1ccc(F)c(Cl)c1 2691003 WKHYLOLKINODPP-UHFFFAOYSA-N 488.899 4.405 0 40 JIAB CC(C)(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 3311946 HBRFYJCCIUUXKR-UHFFFAOYSA-N 470.620 4.042 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)c3nn(C)c(=O)c4ccccc34)sc2c1 3553940 KOMMQMHPODHVRI-UHFFFAOYSA-N 456.527 4.399 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1 3596351 GNTFZQALNCTYSX-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB O=c1/c(=C/c2ccc(O)cc2)sc2n1[C@H](c1cccc(F)c1)C1=C(N=2)c2ccccc2CC1 3770238 JRRCAEXVHRSYBZ-CBYYHRJHSA-N 454.526 4.163 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1 6078216 DKDPBPWRFHCYAX-UHFFFAOYSA-N 466.607 4.188 0 40 JIAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6320802 WRUWVRGEVLIOKC-UHFFFAOYSA-N 453.608 4.067 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1Cn1nc(C)c(S(=O)(=O)N(C)Cc2ccco2)c1C 8748506 OZHMGNVJMUTSEC-UHFFFAOYSA-N 473.986 4.109 0 40 JIAB COc1cc(Br)cc2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c(=O)oc12 8843662 XAECEVSPWIVEJS-UHFFFAOYSA-N 451.656 4.257 0 40 JIAB COc1ccc(-c2nnc(S[C@@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2C)cc1 8896945 YRMVLMTUROTXPR-LJQANCHMSA-N 470.982 4.458 0 40 JIAB CCOCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)cc3o2)sc2c1CCCC2 8915343 MAFSVZJPXUIZTN-UHFFFAOYSA-N 468.575 4.450 0 40 JIAB O=C(Nc1ccnn1C1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9172442 JWXAHTSFVDPUMW-UHFFFAOYSA-N 450.992 4.469 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1 9390368 PQMZYNDCPAGXEK-MRXNPFEDSA-N 461.547 4.297 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 9530827 FIGUZWGZSPMIFA-UHFFFAOYSA-N 473.558 4.281 0 40 JIAB COc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)Nc1ccc(Br)cc1 9540084 IHENYDFHNQILBI-QGZVFWFLSA-N 495.171 4.487 0 40 JIAB Cc1c(C(=O)c2ccccc2)oc2ccc(NC(=O)CCn3nnc4ccccc4c3=O)cc12 9576136 SAHVFYJQYOTTIN-UHFFFAOYSA-N 452.470 4.106 0 40 JIAB biogenic COc1ccc([C@@H]2CCCN2C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(OC)c1 9690125 ZNPSICBPBVEMPT-DEOSSOPVSA-N 469.541 4.439 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 9832517 LPLRFRWCLXJWAH-UHFFFAOYSA-N 473.576 4.231 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc2c(c1)OCCO2 9866431 VDOGXXYVDURLFJ-MRXNPFEDSA-N 462.531 4.268 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)c1cccc(Cl)c1Cl 10337594 KPSCOIBKBVNKCG-UHFFFAOYSA-N 492.384 4.311 0 40 JIAB Cc1cc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc(S(=O)(=O)N(C)C)c1C 10578439 QYHQRKRAAUJKTK-UHFFFAOYSA-N 458.609 4.016 0 40 JIAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1OC 11171046 ZPQALVFJOMGTOG-UHFFFAOYSA-N 493.354 4.246 0 40 JIAB CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O 11865414 KEHLBVJGSLAFMD-HXUWFJFHSA-N 465.527 4.298 0 40 JIAB biogenic COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)no2)cc1 11915066 IDRZJXZSXKUMPE-INIZCTEOSA-N 467.547 4.062 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(CC(C)C)csc21 12322440 HFWMUOWJWSDATR-UHFFFAOYSA-N 477.586 4.119 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 12676157 MJBDPXPOMMBUST-QFIPXVFZSA-N 472.607 4.246 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)cc1 12741665 REKMKHAKZCCDLP-UHFFFAOYSA-N 475.511 4.447 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)CSc2ncc(-c3ccc(Br)cc3)[nH]2)c1 12744216 HITXTSOPMVRPRL-UHFFFAOYSA-N 489.395 4.037 0 40 JIAB O=C1CCc2cc(S(=O)(=O)NCc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)ccc2N1 12759580 DQXJDMYYGFOYOX-UHFFFAOYSA-N 476.533 4.042 0 40 JIAB COc1cccc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 13038483 AMXXWVZVJDDIDL-LOSJGSFVSA-N 466.541 4.380 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(F)c(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 13071314 JEPCJHAAFIZUAH-UHFFFAOYSA-N 480.993 4.451 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc(C(=O)O)cc3)nc3ccccc3c2=O)c1 13145685 ISLDXBGHMHYZLU-UHFFFAOYSA-N 473.554 4.109 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCN1C(=O)COc2ccccc21 13164551 FTCRVFPRZRCTEL-UHFFFAOYSA-N 466.541 4.313 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 14115220 XFYVGRCZZIQIOM-DEOSSOPVSA-N 467.978 4.169 0 40 JIAB COc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 14270739 NEVYVDIPQUUXHW-UHFFFAOYSA-N 461.499 4.401 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 14924869 MDWRVFLDYWYDJI-KRWDZBQOSA-N 483.556 4.162 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2 15297358 MYULPKGKYMVKJZ-NDEPHWFRSA-N 455.558 4.288 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15614192 XFIMGSZIEWYNCI-UHFFFAOYSA-N 490.069 4.043 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16000975 SWIKMMFFIIJRSK-UAKAABGRSA-N 470.356 4.041 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16038275 VAUGOAYTZBTVGM-AFXVXQJMSA-N 455.901 4.102 0 40 JIAB aggregator Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)o2)c1 16047624 FEFUDESYSIIHRJ-UHFFFAOYSA-N 474.542 4.357 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19499729 SFLJKYWGKSURHI-FQEVSTJZSA-N 459.520 4.144 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 19848473 PGPJGQVJBUZVDG-UHFFFAOYSA-N 482.367 4.201 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(I)cc1 19946121 PYCZHKNJKXENOK-UHFFFAOYSA-N 492.338 4.125 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1C 20008859 IHUXORYEPBFXFL-NRFANRHFSA-N 476.957 4.324 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cccc(-c3ccc(CO)o3)c2)cc1Br 20258409 KGWQQRQEHQQPNJ-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB COc1cc(-c2cc(C(=O)O)c3c(-c4ccc(Br)cc4)[nH]nc3n2)cc(OC)c1O 20492311 LUNZWSMGGWQKBA-UHFFFAOYSA-N 470.279 4.475 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)sc2C)cc1 21352993 NKRHVFKEXRQYCG-UHFFFAOYSA-N 472.013 4.101 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc3c(s2)CCCCCC3)c(C)n1[C@H]1CCS(=O)(=O)C1 21374167 VQQLMFSDRLIUCG-SFHVURJKSA-N 463.621 4.225 0 40 JIAB O=C(CSc1ccccc1Cl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 21760459 FXOMNXYNEGLNIB-UHFFFAOYSA-N 451.013 4.196 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)c1 21869850 MSGGBYUVGLHZSI-DEOSSOPVSA-N 451.592 4.137 0 40 JIAB Cn1cc(I)c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1 22704010 OZZFWIJXKBHLMN-UHFFFAOYSA-N 468.364 4.201 0 40 JIAB O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24528014 ZYQMNGSTLXTNIV-QGZVFWFLSA-N 487.931 4.005 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3sc(COc4ccc(C)cc4)nc3C)CC2)cc1 24649427 SUNSPMBIEXDANW-UHFFFAOYSA-N 451.592 4.306 0 40 JIAB CCOC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cc(C)nc3ccccc23)CC1 24715812 VPGIIPGYVNMFAO-QHCPKHFHSA-N 451.954 4.259 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(CCS(=O)(=O)c3cc(Cl)ccc3Cl)s2)cc1 25901148 YAWOFRFFWPEAAD-UHFFFAOYSA-N 456.376 4.422 0 40 JIAB CCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCc2cc(Cl)c3c(c2)OCCO3)cc1 28814966 XKIBPTYTJNGTBY-UHFFFAOYSA-N 488.997 4.180 0 40 JIAB CCC(CC)CN(CC)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 32263063 OCEANWZFPLQIMP-OAQYLSRUSA-N 472.655 4.397 0 40 JIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)Nc1ccc(N2CCOCC2)cc1 32579146 VNJBUBLAOONXRN-UHFFFAOYSA-N 456.502 4.258 0 40 JIAB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OCC)c2)SC1=S 32751906 GMPJJXUFOVDDKA-ZHZULCJRSA-N 454.573 4.490 0 40 JIAB O=C(NCc1ccc(F)cc1F)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1 33302436 AFYLYYDNDSPLPT-UHFFFAOYSA-N 494.567 4.317 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 33320883 LMXLSMFITFSFMJ-XZOQPEGZSA-N 455.558 4.301 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@@H]3CCCN4CCCC[C@@H]34)C(C)=O)CCCC2)cc(OC)c1 33435683 XWUPNWHVGPCUMK-RDPSFJRHSA-N 457.615 4.068 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1 33728357 MTLSXNYCLDNCBB-ZDLGFXPLSA-N 482.876 4.312 0 40 JIAB COc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 33855339 UGHILNLDYJCFCG-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)c1 34738116 HMSDGEBLOZUFKL-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 35176488 MYOSHPIULLYPGS-NSHDSACASA-N 482.368 4.483 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 35877326 BYEXFDFSTFLUGE-AFJKDJQLSA-N 487.596 4.452 0 40 JIAB CCCCCN(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 36614467 PWWLFUVCXAFYTE-UHFFFAOYSA-N 468.579 4.245 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 39985190 UFTBKUSYLQSKMF-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1 40285837 WQLYJIKPRHFECX-CLJLJLNGSA-N 453.542 4.446 0 40 JIAB Cc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(Cl)cc4)c(=O)c4sccc43)n2)c1 48986298 OROGFGAXAJNZFJ-UHFFFAOYSA-N 450.907 4.274 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O 57425634 YCBISDKHMZZIKV-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB COC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccc(C)c(OC)c3)cc2)n1 62715738 QKPXXSFNAUWZJY-DHZHZOJOSA-N 452.532 4.407 0 40 JIAB O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])c1 89845704 QOWLGRFNUXCWIR-CIAFOILYSA-N 475.870 4.403 0 40 JIAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2cccc3cccnc23)CC1 95348743 YJQJGKMTTCOVPE-UANIKKFDSA-N 488.676 4.236 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H]3CCC[C@H](N(C)C)C3)c2)c1 95408058 UBVXGHWHQGQKGF-WMZOPIPTSA-N 450.004 4.052 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O 95471843 QJSQPFPRTIJGRH-RTWAWAEBSA-N 471.557 4.314 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 100396782 FVXXWBXYTCBORZ-UKIRVEGOSA-N 462.933 4.006 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@@H](C)[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 104066645 MAIRNOZOLLQOQZ-CHQFMUKFSA-N 450.572 4.161 0 40 JIAB COC(=O)c1cn(S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c2ccccc12 222615545 NNWIQHHIZRIHFF-UHFFFAOYSA-N 486.615 4.259 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl 222872137 UYQKWDSJUVBCCL-QHCPKHFHSA-N 466.965 4.114 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223079540 GEFNNRNUURITAX-FCHUYYIVSA-N 451.548 4.137 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 223257436 JHVGMEQLESRYMQ-HSZRJFAPSA-N 456.583 4.113 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1 223650234 IOSCLCVCPCEMML-UHFFFAOYSA-N 458.624 4.109 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)cc1 223845388 HNXDIAKTTJDVDN-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223914223 PYOOHHMRAIVWOR-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 224002710 FDBNCSHIQGMGNS-JOCHJYFZSA-N 471.667 4.139 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)c1 224442766 BRQFLJGMQCOOIW-QGZVFWFLSA-N 477.399 4.026 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224825477 OLGQFXFMXRZONU-UHFFFAOYSA-N 471.667 4.052 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225158835 CBXCBPCAQYMWKJ-IBGZPJMESA-N 475.636 4.444 0 40 JIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212027 XACWJQZEBBEWOL-DNQXCXABSA-N 463.607 4.282 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225216383 BQSCVCJDMYOQGE-JOCHJYFZSA-N 462.974 4.070 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)ccc1OC 225285948 UPWWVVAUSMDXIY-SFTDATJTSA-N 468.604 4.222 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225318631 NQBAVAABUCSABI-AREMUKBSSA-N 498.620 4.348 0 40 JIAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225692921 RFLGTJULTICRLE-INIZCTEOSA-N 481.818 4.466 0 40 JIAB CCOC(=O)c1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c(C)c1 225826064 RURJRHRMKRWNLY-UHFFFAOYSA-N 475.368 4.471 0 40 JIAB CC(C)(C)OC(=O)N1CC[C@H]2[C@@H](C1)[C@H](c1ccccc1)CN2Cc1ccccc1OCC(=O)O 257254718 KEJGGYKUHZHMNL-VABKMULXSA-N 466.578 4.375 0 40 JIAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccc(C)cc4OC(C)(C)[C@H]3C[C@@H]2C1 257315197 VAIZVTCRDNAAEM-FSZFSWJXSA-N 476.617 4.208 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccccc1OC)S(=O)(=O)c1ccccc1 260767324 MSJJWBMMDYKLLW-LJQANCHMSA-N 452.576 4.330 0 40 JIAB COc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1I 408580696 QZCHMAFRHWTHLP-UHFFFAOYSA-N 458.104 4.407 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c1 408614561 DRXRYGGQPPWEBD-GOSISDBHSA-N 477.948 4.270 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1cccs1 408655304 RNMQQPQWDLSJJU-INIZCTEOSA-N 467.930 4.412 0 40 JIAB O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656417 MGTSGFXPLYPNRV-FUFIINLKSA-N 492.358 4.276 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408656591 FUQXYKCFZHKBRM-GDIGMMSISA-N 484.936 4.070 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)N[C@@H](C)c4ccccc4)CC3=O)cc2)cc1 408656622 NOTXPZUHXXFHBZ-PZJWPPBQSA-N 488.540 4.261 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@@H]1c1cccs1 408916041 UCDBQEXBIUGXRY-MWKGPOOMSA-N 486.618 4.306 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409054840 OBYWSUKKGNIRQZ-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409058499 PAASBQXCUOCVBJ-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1 409058619 UAGVGJPOOZJILN-SXOMAYOGSA-O 469.609 4.166 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)C(C)C)cc1 409173251 HYARLTIHWGJRQI-NRFANRHFSA-N 469.586 4.429 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1I 409410832 QWGSLSUBQCUQGF-UHFFFAOYSA-N 486.100 4.002 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)C(=O)Nc2ccc(CC(=O)N3CCc4ccccc43)cc2)C1 506598148 SOFFHBVKMQJNOU-RBISFHTESA-N 459.590 4.184 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)on1 643559542 QWEKZGNKEGLALP-SANMLTNESA-N 453.583 4.478 0 40 JIAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N3CCC[C@H](CO)C3)ccc21 643575834 PETZCUWJVWDYOW-QHCPKHFHSA-N 457.659 4.306 0 40 JIAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)C1CCC1)CCO2 643581677 PUZZZKXJJXCEAQ-UHFFFAOYSA-N 473.573 4.300 0 40 JIAB COc1ccc([C@@H](CC(=O)N[C@H](CCSC)c2nc(C3CC3)no2)c2oc(C)cc(=O)c2O)cc1 1547138784 GSGDVLNKBQVMES-RTBURBONSA-N 499.589 4.055 0 40 JIAB biogenic C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3ncc(Cc4ccccc4)s3)[C@H]1CCCC(=O)N2 2037843729 GHEPJIDOOJXGRM-FUCNBRFFSA-N 488.657 4.417 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 623508 YYDBOCIBTPFLDD-UHFFFAOYSA-N 467.513 4.456 0 40 JIAB O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 719016 LKFNYHOMRRNDGZ-UHFFFAOYSA-N 467.856 4.404 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1OC 866067 MEFSUWZHYRIRCN-QAPCUYQASA-N 450.417 4.084 0 40 JIAB O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(Br)cc1 866338 RNZZRFPPLGEWFW-UHFFFAOYSA-N 485.197 4.439 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)cc12 914785 CISRLVXVEKMWBE-GOSISDBHSA-N 460.983 4.168 0 40 JIAB NC(=O)C1(N2CCCCC2)CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1 1075865 RFNCALCENXRRFL-UHFFFAOYSA-N 464.997 4.159 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1335776 PUFUBNQOQOPTOD-UHFFFAOYSA-N 487.556 4.466 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC 2405973 HEZXJXJPLABTPT-QHCPKHFHSA-N 450.535 4.087 0 40 JIAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2)N1CCc2ccccc2C1 3011158 SIOIPOUKXKLGOO-UWJYYQICSA-N 470.451 4.471 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 3194196 GPZWPCMOSIJNOH-UHFFFAOYSA-N 496.552 4.382 0 40 JIAB COc1ccccc1N(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccc(F)cc1 3336811 ANDOFYPWVHXKET-QGZVFWFLSA-N 454.523 4.007 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)cc2C1=O 3365557 FNQODMIROMBUHD-UHFFFAOYSA-N 450.535 4.093 0 40 JIAB Cc1cc(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c(C)n1C1CC1 8711052 SNQDRFRUMUVMJN-UHFFFAOYSA-N 458.514 4.395 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)C3CCC3)c2)cc1Br 8778969 GHAHWDAZUSSOFZ-UHFFFAOYSA-N 453.358 4.387 0 40 JIAB COc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)c1 8850130 MHEDMBVRGMAURB-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cc(OC)ccc3OC)cs2)cc1 8851580 XMZSHKFSFWGQEO-UHFFFAOYSA-N 473.576 4.081 0 40 JIAB COc1ccc(CNC(=S)NNc2nc3c(c(=O)[nH]2)C2(CCCCC2)Cc2ccccc2-3)cc1 9043361 SUSBBCSXHKVRNB-UHFFFAOYSA-N 475.618 4.195 0 40 JIAB COc1ccc(NC(=O)CN(C)Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)cc1 9126468 ULDHOQUDUIEZKC-UHFFFAOYSA-N 462.575 4.348 0 40 JIAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCc2sccc2[C@H]1c1cccs1 9335993 MWZHOQJBOLUFCV-JTSKRJEESA-N 488.656 4.055 0 40 JIAB COc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1NS(=O)(=O)c1ccc(F)cc1 9338429 FEBDDAPKCFPXRA-UHFFFAOYSA-N 453.495 4.298 0 40 JIAB CCCn1nc(C(=O)OCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)c2ccccc2c1=O 9452091 SUOKHLJXGJZARX-UHFFFAOYSA-N 475.520 4.452 0 40 JIAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)NC(N)=O 9491767 DYLKOQCQWRCBRZ-APWZRJJASA-N 450.564 4.072 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc3cccnc23)cc1)S(=O)(=O)c1cccs1 9533433 XRWIHEVPZSIIIX-UHFFFAOYSA-N 453.545 4.139 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)c1nnc(-c2cccs2)o1 9548562 IIHLPFFXNKBGCT-CYBMUJFWSA-N 458.544 4.208 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 9614240 OFZBCWKPJITLHB-IADCTJSHSA-N 499.567 4.132 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 9726426 UUCJGRMRLYLDQT-QRQCRPRQSA-N 467.572 4.244 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccco2)cc1 9934235 NMCMXWDUAWPNBT-JOCHJYFZSA-N 475.501 4.131 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccc3OC)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358484 AITMYVSANLYTLU-QFIPXVFZSA-N 464.547 4.349 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1C 10442605 WFPOUSVEXPWUGU-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)n2c1 11181190 JEYVKMNPMXTSDP-LRYXAPPNSA-N 476.668 4.026 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 11439311 YSIFLDRSZIIZNA-UHFFFAOYSA-N 499.926 4.477 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCCC2 11914312 JPZRDTQBRNMUCO-UHFFFAOYSA-N 457.939 4.255 0 40 JIAB Cn1c(=O)n(C)c2cc(C(C(=O)NCc3ccco3)(c3ccccc3)c3ccccc3)ccc21 12428051 PLQFHGQZMPUAQG-UHFFFAOYSA-N 451.526 4.121 0 40 JIAB CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 12660838 YRFRIBDYZIIIDT-QMLAEXILSA-N 480.692 4.232 0 40 JIAB biogenic O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccnn1Cc1ccccc1 12676932 MZAFWSGTPZBAGE-UHFFFAOYSA-N 466.607 4.067 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)N3CCc4ccccc43)[C@@H]2c2cccs2)cc1 12681515 XAFQOZXBYMUTIQ-CJFMBICVSA-N 460.555 4.283 0 40 JIAB CCOc1ccc(NC(=O)COc2ccccc2C(C)(C)C)cc1S(=O)(=O)N1CCCC1 12767697 VFALDGZURTWUJL-UHFFFAOYSA-N 460.596 4.185 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nnc(Nc3cccc(Cl)c3C)s2)CC1 12805349 LIWSQSIBOCWQRR-UHFFFAOYSA-N 455.005 4.137 0 40 JIAB O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccc(F)cc2)CC1 12850970 WEASLSNBKLBWLM-APWZRJJASA-N 463.435 4.238 0 40 JIAB CCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12880736 BKRXTAIWPPBZMF-PPHZAIPVSA-N 461.562 4.017 0 40 JIAB biogenic COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)cc1 12887186 GUXMCTURTQXEDZ-UHFFFAOYSA-N 451.519 4.217 0 40 JIAB biogenic O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@H](c1ccccc1Cl)N1CCCC1 12895897 IICAKBHNGSWMCJ-XMMPIXPASA-N 490.069 4.010 0 40 JIAB Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)cc1I 12912295 HRYPJOBYILUCHF-MRXNPFEDSA-N 470.376 4.281 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC(c2nc3ccccc3o2)CC1 13030125 KIYQNLFOVFGTSO-UHFFFAOYSA-N 464.503 4.105 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)NC(=O)NC2CCCC2)n1-c1ccc(C)cc1 13098797 LQTLZDOVIWGGOY-UHFFFAOYSA-N 465.579 4.112 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c1 13149633 SYSUDPXQUVLWJQ-UHFFFAOYSA-N 453.545 4.229 0 40 JIAB Cc1ccc(SCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13678023 GCPNEFZGYWYOLP-DEOSSOPVSA-N 482.627 4.001 0 40 JIAB COc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680785 GNVGIOBJNKXXDV-AWEZNQCLSA-N 457.379 4.183 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 13759628 BWDULSKNBNEGLX-QYOOZWMWSA-N 486.568 4.230 0 40 JIAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 14111012 QZQZTXAPIVYVGJ-ROUUACIJSA-N 455.580 4.017 0 40 JIAB O=C(Nc1nnc(C2CCCCC2)s1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14184542 KFJPSWNKMFCAAB-FQEVSTJZSA-N 460.559 4.432 0 40 JIAB COc1ccc(OC)c(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 14400114 XIPADKWEMROBSO-UHFFFAOYSA-N 461.367 4.196 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 14410939 FXNALFMSXLPNEH-UHFFFAOYSA-N 490.940 4.408 0 40 JIAB Cc1ccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c(C)c1 15390674 COIRBCIZGPMEPO-UHFFFAOYSA-N 484.556 4.425 0 40 JIAB CCOc1cc2c(cc1/C=C/C(=O)NCC(=O)Nc1ccc(Br)cc1C)O[C@H](C)C2 15619411 YPUAVMKUVUABHF-SBJJXXPASA-N 473.367 4.248 0 40 JIAB COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)c1 16034868 FPWJIAJLZOLILB-QUMGSSFMSA-N 480.520 4.102 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N(Cc1ccccc1)Cc1ccccc1 16045877 NKXQORMIYWTOOK-SANMLTNESA-N 459.571 4.061 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 16478838 KIJRBSMPIKOKDH-UHFFFAOYSA-N 462.615 4.359 0 40 JIAB CCCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OC 16753381 BQZFYFZPQXBDII-HSZRJFAPSA-N 451.519 4.298 0 40 JIAB Cc1c(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)oc2ccc(Br)cc12 16753922 XJNJLGWKJUPNON-QGZVFWFLSA-N 480.355 4.472 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234228 HBKIVLJYDBGLIC-HHHXNRCGSA-N 494.574 4.467 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19568089 WZNAAQXBIORJDY-MHZLTWQESA-N 497.647 4.154 0 40 JIAB COc1ccc(CN2CCN(C(=O)COc3cccc(C)c3)CC2)cc1OCc1ccccc1 19889355 KCCRZTUJFYXRPG-UHFFFAOYSA-N 460.574 4.306 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(=O)(=O)c1ccc(OC)c(C)c1 19929907 ITZUUTARIAJGIU-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 19931214 PVAIFGMQTPPABN-FQEVSTJZSA-N 481.376 4.339 0 40 JIAB COc1ccc([C@@H](CC(=O)NCc2ccccc2Cl)N(C)S(=O)(=O)c2ccccc2)cc1 19935819 ZNXMYGGCHVGFFZ-HSZRJFAPSA-N 472.994 4.417 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc(C)cc2C)S(C)(=O)=O)cc1Cl 20105527 JCWIEAHIGUREQI-QGZVFWFLSA-N 453.004 4.389 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 20111528 GLFJKAATCSGKMF-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB CCc1cc2c(=O)n(NC(=O)C3CCN(Cc4ccc(F)cc4Cl)CC3)c(=S)[nH]c2s1 20192002 VGQXSQIXYIQTIL-UHFFFAOYSA-N 481.018 4.458 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc21 20766561 YCLCYJHWYJPPOR-UHFFFAOYSA-N 496.032 4.444 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)cs2)cc1 22356593 REXYJCWWVSXGNI-UHFFFAOYSA-N 457.983 4.439 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)N2CCOCC2)o1 22357573 CBSIFARCUBRTSB-NRFANRHFSA-N 482.581 4.298 0 40 JIAB CCOc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1OCC 22524631 LUZGWGWDMVAYKB-UHFFFAOYSA-N 490.622 4.239 0 40 JIAB C[C@@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1cccc2ccccc12 22789559 QFXNHMMLOFUBTB-LJQANCHMSA-N 498.549 4.292 0 40 JIAB CC1CCC2(CC1)NC(=O)N(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O 22807878 RZYWKZYWMHDJPH-UHFFFAOYSA-N 482.575 4.130 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(C)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854845 BUNYDFAIEJSZCN-OAQYLSRUSA-N 451.571 4.418 0 40 JIAB O=C(CN1C(=O)COc2ccccc21)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 23359896 MIYLMVOJDGASBY-QHCPKHFHSA-N 480.446 4.213 0 40 JIAB CC(C)c1n[nH]c(SCc2nc(O)c3cc(Br)cc(Br)c3n2)n1 23647607 AHSVVVHEXVHKHR-UHFFFAOYSA-N 459.167 4.394 0 40 JIAB CCOC(=O)C1=C(CN2CCC[C@H](C(F)(F)F)C2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 23990101 ZUAYHBPOZGQAPA-OXJNMPFZSA-N 451.489 4.007 0 40 JIAB COc1cccc([C@@H](CNC(=O)Cc2cn3ccccc3n2)c2c[nH]c3ccccc23)c1OC 24441749 QKNHALKDHAOZMP-JOCHJYFZSA-N 454.530 4.324 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)cc1 29343094 PYFQPJFFQAGSGF-UHFFFAOYSA-N 464.587 4.274 0 40 JIAB COc1ccc(C(=O)N(Cc2ccccc2)C2CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 31070647 ZAPGXZLNNFXKDP-KDURUIRLSA-N 456.608 4.167 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)ccc1NC(=O)c1ccccc1Cl 32126622 GBTZTHDKGVLHFF-UHFFFAOYSA-N 483.933 4.456 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCc2ccccc2)n1C 33459935 ZDJDQLHDYAJJKQ-CYBMUJFWSA-N 478.405 4.021 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccccc4F)c3c2=O)cc1 35400025 LMALANHCFRIWQC-UHFFFAOYSA-N 470.504 4.494 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C 36437894 DSZBPPORNJDOBD-DYESRHJHSA-N 460.571 4.375 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(CC)cc4)c(=O)c4ccccc43)n2)cc1 38487285 VUEGGVBIVCVVSY-UHFFFAOYSA-N 468.513 4.212 0 40 JIAB Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4Cl)ccc32)c1-c1ccc(F)cc1 40392040 JCOVVILDEFSOTJ-UHFFFAOYSA-N 483.290 4.244 0 40 JIAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21 44839764 IAXNEJBJXWTESG-UHFFFAOYSA-N 492.373 4.116 0 40 JIAB O=C(CCNC(=O)c1ccc(Br)cc1)NC1(c2ccc(Br)cc2)CC1 48333984 PTOFZBNXZNJXCK-UHFFFAOYSA-N 466.173 4.137 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)ncn3n2)c(C)c1 49004317 FXFMBOAWXYNVRY-UHFFFAOYSA-N 456.506 4.060 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421186 BUKCAYKYXXVFBS-HXUWFJFHSA-N 458.587 4.227 0 40 JIAB CCN1CCN(c2cc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)ccn2)CC1 65565235 XPWBNXXBXUGFBR-UHFFFAOYSA-N 496.615 4.015 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)Nc1cc(F)ccc1F 67289111 YCHTVTPURVQHLY-UHFFFAOYSA-N 487.260 4.245 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1C 67318223 WNWCKDWJHKXUHS-UHFFFAOYSA-N 465.513 4.047 0 40 JIAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3cccnc3)[C@H](O)[C@@H]12 67898937 BRVHSTWIXYKSJV-WHYTZANSSA-N 491.676 4.227 0 40 JIAB biogenic,in-vitro Cc1cccc(C(=O)N2CCCN(CC(=O)Nc3cccc(CSc4ccccn4)c3)CC2)c1 69925856 YWSQHNHOZMJDNO-UHFFFAOYSA-N 474.630 4.469 0 40 JIAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 69928975 KRMYARAYKCOKBI-MRXNPFEDSA-N 468.907 4.224 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(C)cc2)C1 72314381 MHSOXYFTLUUAIZ-XMMPIXPASA-N 483.615 4.297 0 40 JIAB CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2OC)C[C@@H]1c1ccc(Br)cc1 95946213 IMUVVVNWFOFCPY-OAQYLSRUSA-N 474.399 4.486 0 40 JIAB COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(OC)c3OC)C2)c1 96012491 XCANYZFWRJLDRG-QHCPKHFHSA-N 482.558 4.261 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)O 106702792 FCJCRWVZYWDIGR-MFOYZWKCSA-N 492.347 4.466 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 107954797 JSAZEPGSCFXVIV-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c(C)cc1Br 139094567 AMRAZVOCQFVVKS-AEFFLSMTSA-N 473.367 4.157 0 40 JIAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 218665511 KVMGRNUONWAVAG-BBTUJRGHSA-N 471.406 4.155 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222546292 HFGXTMVUHWLORB-WMZHIEFXSA-N 470.610 4.367 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCCC1 223137042 SWIYHWQCAFIHTM-JWQCQUIFSA-N 467.683 4.310 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223506563 KUQUJDVWZMHSJF-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccccc2Cl)cc1 223562472 VXRKCWWWDAUUBL-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1cccc(N(CCCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)S(C)(=O)=O)c1C 223898994 DWSFLBIYTFHYCN-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224536514 JHPKVWIFFOLOFR-QHCPKHFHSA-N 457.574 4.380 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)cc1 224728229 SUUNNDCDPOZYAC-KRWDZBQOSA-N 461.400 4.332 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCCC2)c1 224750462 ZAJVCTWKLBKDQA-FQEVSTJZSA-N 468.594 4.257 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225061851 HEXJUZPNTVTJNT-OAHLLOKOSA-N 488.418 4.090 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225516862 DJTXIZPUDCBKFP-GBXCKJPGSA-N 477.605 4.093 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)c(Br)c1 225677084 RNXKHZWTECEOJD-KRWDZBQOSA-N 491.426 4.341 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225853838 ZBTXJIVVFBUKKH-LLVKDONJSA-N 482.575 4.098 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2c(CC)cc(Br)cc2CC)ccc1OC 226044983 CRXMTODPEYXYLP-UHFFFAOYSA-N 469.401 4.133 0 40 JIAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC(Cc2cnc(-c3ncc[nH]3)cn2)CC1 257242849 IELIWFKSYGLFPG-UHFFFAOYSA-N 456.525 4.087 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)cc1C 260710326 GQKZZYPFFWKTGO-IBGZPJMESA-N 485.631 4.475 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585466 FFPLVLGKSVGUKH-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl 408591556 JNGDOFNCUCFFNS-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3)C2)cc1Cl 408621062 KWTOLKJZFPMOLT-MRXNPFEDSA-N 471.406 4.109 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)CCCC1=O)c1ccc(Cl)cc1 408641271 CGLOVVBUHWUXGX-UHFFFAOYSA-N 453.709 4.426 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408651127 MZJDUNOMBIBSAX-YVWKXTFCSA-N 452.938 4.310 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408653298 FDAHYNRRQAKESH-LATRNWQMSA-N 486.446 4.036 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408658706 KCCRKQVGTSQVOP-NSISKUIASA-N 478.932 4.063 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408669719 RVBBDXQJZIAUAA-TVCRXJPTSA-N 486.568 4.106 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)NCCc1ccccc1 408713542 HHIUATFYOLTKGY-UHFFFAOYSA-N 478.492 4.487 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C2=O)cc1 408959634 CGUBMSHKPXGVTH-JCMHNJIXSA-N 476.558 4.227 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccc(C)cc1 409261606 FCNYRFBLYOPNDO-UHFFFAOYSA-N 460.502 4.424 0 40 JIAB Cc1ccc(N(CC(=O)NCCCOC(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1C 409325252 XFIUWVCICJTGRW-UHFFFAOYSA-N 453.004 4.083 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c(C)c1 409350161 TUSADXKCQFPOLV-MDZDMXLPSA-N 484.025 4.454 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1 409366022 ZCGFHSLNBZHEEW-AWEZNQCLSA-N 466.592 4.130 0 40 JIAB CC(C)c1csc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1 524732088 WSCFVKNYGDNZKS-DEOSSOPVSA-N 474.586 4.130 0 40 JIAB biogenic Cn1cc(/C=C/C(=O)N2CCC(c3ccc4c(Nc5nccs5)nsc4n3)CC2)cn1 585291368 OHCMWGUWDONRJT-GORDUTHDSA-N 451.581 4.044 0 40 JIAB Cc1ccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 1076322509 VHAUDUWDRLBVHR-HSZRJFAPSA-N 455.601 4.040 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376367 UBJQWAXBCASSLR-MHZLTWQESA-N 479.540 4.111 0 40 JIAB COc1ccc(NC(=O)[C@@H](C(C)C)N(Cc2cccnc2)C(=O)CSc2nc(C)cc(C)n2)cc1 1407856 SHAXLAKMNRVQFT-XMMPIXPASA-N 493.633 4.281 0 40 JIAB Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 2109745 WZIMIWMLZPMWGY-NEKDWFFYSA-N 479.536 4.090 0 40 JIAB biogenic COC(=O)[C@](O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F 2289276 YPHKJTHYLVJHBK-GOSISDBHSA-N 495.306 4.352 0 40 JIAB CCOc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc4c(cc3c2=O)OCO4)cc1 2693187 DJZDGFRWGLPHIN-UHFFFAOYSA-N 457.482 4.417 0 40 JIAB CCCCCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1 2709406 CUUVKJBUUPSEOL-UHFFFAOYSA-N 454.552 4.407 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c(c1=O)SCC2 2719820 VHKDHRGMJOVLBO-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N[C@H](C(=O)O)C(C)C)nnc2-c2ccccc2Cl)cc1 3277416 LKJMDYRXQUIOBX-FQEVSTJZSA-N 488.997 4.304 0 40 JIAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 3481158 WCENWDWOAMSUFP-UHFFFAOYSA-N 457.987 4.363 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc(SC)cc4)c(=O)n2C3)cc1 4237211 RXJXVRQXXSOXPU-PKOBYXMFSA-N 482.627 4.054 0 40 JIAB biogenic,in-vitro O=C([C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCC(O)CC1 8766681 RLODMBPUCVQTSM-GOSISDBHSA-N 465.981 4.048 0 40 JIAB Cc1cc(C(=O)COC(=O)CSc2ncnc3sccc23)c(C)n1Cc1ccc2c(c1)OCO2 8824911 FXHROSRRLHOQAV-UHFFFAOYSA-N 495.582 4.405 0 40 JIAB C[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)N1CCN(C(=O)c2ccco2)CC1 9126326 PXFKYPWMJPWCGT-IBGZPJMESA-N 483.524 4.025 0 40 JIAB Cc1ccc(C)c(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc34)CC2)c1 9152482 HEEDRXUQPPUBTC-UHFFFAOYSA-N 498.612 4.054 0 40 JIAB CC(C)CN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)ccc21 9168370 LRZWIJPZGRJNSN-UHFFFAOYSA-N 487.622 4.490 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 9236776 PBTMFYXNONDHFH-IAGOWNOFSA-N 494.802 4.409 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(OC(F)F)cc1 9283959 RXLQCKWTCSRCKG-UHFFFAOYSA-N 451.853 4.220 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(Cc4ccc(Cl)cc4)s3)CC2=O)cc1 9288742 UMGRFMWTIQYTJC-HNNXBMFYSA-N 456.955 4.173 0 40 JIAB COc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccccc2F)cc1 9295150 YXQPVPJGHNTFST-PKTZIBPZSA-N 491.548 4.403 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)c1 9379004 AREFRXAPQOSJPG-UHFFFAOYSA-N 486.575 4.203 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccccc3OCC)scc12 9381667 QWRUWYKAWHMXIH-UHFFFAOYSA-N 493.541 4.284 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9442730 BVDRJHAEMBTTAW-UHFFFAOYSA-N 494.997 4.017 0 40 JIAB CCn1c(CSc2ncnc3ccccc23)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9467069 RBMCFXFKGLGDER-UHFFFAOYSA-N 467.620 4.466 0 40 JIAB O=C(C[C@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1cccc(Br)c1 9485429 ZVKNGVMRAYVZNY-XMMPIXPASA-N 466.331 4.335 0 40 JIAB C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C[C@@H]1CCCO1)C(=O)NC(N)=O 9491766 DYLKOQCQWRCBRZ-LPHOPBHVSA-N 450.564 4.072 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)OCc3ccc4c(c3)OCO4)ccc2Cl)cc1 9509564 VRGVSQHGRLOJTO-UHFFFAOYSA-N 475.906 4.235 0 40 JIAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)C2CC2)cc1 9579255 BHGGVEMTHYBBQS-UHFFFAOYSA-N 496.551 4.306 0 40 JIAB Cc1sc2nc3c(S[C@@H](C)C(=O)O)cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C 9643844 HCVMPMHQOGNCQV-NSHDSACASA-N 472.519 4.167 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)Cc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9672093 DFDDYPKEIQXSJC-QHCPKHFHSA-N 455.558 4.496 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)c2)cc1 9714855 DJHGDQWFVICUAB-UHFFFAOYSA-N 496.570 4.316 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9729644 HQBSSMPVQMJXME-LJAQVGFWSA-N 499.567 4.021 0 40 JIAB CCc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 9739170 XHATTWNAXWVREU-UHFFFAOYSA-N 477.586 4.276 0 40 JIAB C[C@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1nc2ccccc2n1C(F)F 9910841 JYDUENMVWXXHNJ-SFHVURJKSA-N 498.555 4.500 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 10786138 AGLXZZXYQZIHBB-UHFFFAOYSA-N 476.396 4.316 0 40 JIAB COc1ccc(C)cc1NC(=O)CNC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12 11193933 JGYCGXGTOQXIJS-UHFFFAOYSA-N 462.333 4.301 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)no2)cc1F 11916923 NJQOJEMRZMCYDV-UHFFFAOYSA-N 470.482 4.447 0 40 JIAB C[C@H](c1ccccc1)N1C(=O)N[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C1=O 12401895 MVIPKBONDNRANB-MGNBDDOMSA-N 460.239 4.295 0 40 JIAB CCC[C@H](C)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccccc3OC)ccc2o1 12584089 TYLCRQIBERQBNT-AWEZNQCLSA-N 463.581 4.034 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3cccc(I)c3)n2)cc1 12630321 ADGVGYOLLRFNMQ-UHFFFAOYSA-N 499.355 4.039 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=O)COc4c(C)cc(C)cc4Cl)cc3)nn12 12651545 PLDYEVGXQIYLFY-UHFFFAOYSA-N 455.971 4.381 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1 12674618 HSRNZBPKWPGXBY-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)c2cc(C)nc3c2c(C)nn3C)nc1C 12821124 JQWQDUGOWRHMPN-UHFFFAOYSA-N 463.563 4.374 0 40 JIAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 13012604 UCGCPRKMFAKQIT-UHFFFAOYSA-N 483.977 4.419 0 40 JIAB C[C@@H](OC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)C(=O)NC(=O)NC1CCCCC1 13108976 KNYASXXLDRDFID-SSDOTTSWSA-N 457.141 4.399 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 13129120 OAGBBXQKVUXZTQ-GOSISDBHSA-N 458.514 4.228 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)cc1OC 13567287 KZSVNZYYNGTEDZ-HNNXBMFYSA-N 457.939 4.207 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CC=C(c2ccccc2)CC1 14124286 GXOSDJJOMLCIHN-UHFFFAOYSA-N 457.559 4.389 0 40 JIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)NCc3nnc4ccc(C(F)(F)F)cn34)cc12 14702280 WXEDIIBHTCAFLZ-UHFFFAOYSA-N 470.480 4.446 0 40 JIAB COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2ccc(Cl)cc2)c(OC)c1 15883914 WOVZYHWPPCEYMN-UHFFFAOYSA-N 474.966 4.459 0 40 JIAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N32)cc1 16043173 OTCMIULFPSDPRU-RPLLCQBOSA-N 459.590 4.139 0 40 JIAB biogenic CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3OC)cc2Cl)CC1 16681558 SXAWDGRYHDUVPO-UHFFFAOYSA-N 467.422 4.271 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(OCc3csc(C)n3)c2)c1 16706684 LUNHAJVIOUGFJK-UHFFFAOYSA-N 489.619 4.322 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2[C@@H](C)CCC[C@H]2C)ccc1C 17889333 HSCRFQGGNBIWAM-BGYRXZFFSA-N 472.607 4.157 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 19940767 HGXZZUKWHBOZCY-VWLOTQADSA-N 454.578 4.394 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 20458451 JXVGWXFLAZZHPX-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)n1 20460687 YTUXWERVAXKROT-CQSZACIVSA-N 462.984 4.359 0 40 JIAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256748 METPWZQZFSQGBX-AWEZNQCLSA-N 495.985 4.405 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c1 22428024 PTQAVQULAUWNKO-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCN(CC)C(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)c1 22868166 YCPURCYFCUOBEX-UHFFFAOYSA-N 479.602 4.208 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 23967652 ONTUGBACUWVLIF-OAQYLSRUSA-N 491.972 4.440 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3CC)s2)NC(=O)N[C@@H]1c1ccco1 24032677 LUHHINNAVDTOEO-GOSISDBHSA-N 485.591 4.401 0 40 JIAB COc1ccc(CN(C)CCc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)c(OC)c1OC 24574421 RPFJLILLBVFFLU-CQSZACIVSA-N 456.612 4.099 0 40 JIAB NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cs1 24751015 GREJWNTVTHNWKX-INIZCTEOSA-N 459.980 4.092 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1ccc(N2C(=O)CCC2=O)cc1 26466761 LTVBRMRJKFBFDE-UHFFFAOYSA-N 455.463 4.228 0 40 JIAB Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)ncn2)cc1 27663621 ZSMYJMPCVOOVMA-UHFFFAOYSA-N 452.356 4.254 0 40 JIAB CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc3c(c2)OCO3)c1=O 28538861 XAHLKJVMYRLREG-UHFFFAOYSA-N 461.341 4.185 0 40 JIAB O=C1C[C@H](C(F)(F)F)N(C(=O)CN[C@H](c2ccccc2)c2ccccn2)c2ccccc2N1 29119796 GMBVMPKSKKXYBB-NFBKMPQASA-N 454.452 4.067 0 40 JIAB COc1ccc([C@H](NC(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c2nccn2C)cc1 29133082 KWCXTWSECYWVNT-NVQXNPDNSA-N 482.584 4.340 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 32127713 MBSZLSBDWPKUCK-UHFFFAOYSA-N 460.372 4.015 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2C[C@@H](C(=O)NC)Oc3ccccc32)cc1 32857991 BTFBJZCIYOGECR-DEOSSOPVSA-N 495.963 4.483 0 40 JIAB CC(=O)N(c1nc(CN2CCC(NC(=O)c3ccccc3)CC2)cs1)c1ccccc1F 32865283 JYJOUOABTVSAQV-UHFFFAOYSA-N 452.555 4.361 0 40 JIAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C 33872035 INZNKTYKPPQQLP-OUKQBFOZSA-N 482.009 4.486 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1 36396973 CYBVIBFRHPNPSP-HNNXBMFYSA-N 452.960 4.141 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1OC 38753030 ZHBXGFVOIUQONK-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB Cn1ccnc1[C@@](O)(CCNC(=O)NCCC(c1ccccc1)c1ccccc1)C(F)(F)F 40121940 UTRGMSAXARBRPG-QHCPKHFHSA-N 460.500 4.082 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)N1CCCCC1 40156817 FFLPMZYMEVRXCV-JOCHJYFZSA-N 480.996 4.160 0 40 JIAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Br)cc1 40484582 IKBSSXCMUGHWPM-LJQANCHMSA-N 454.328 4.367 0 40 JIAB COc1ccccc1NC(=O)c1nc(-c2ccc(F)cc2)cc2c1nc(C)n2[C@@H]1CCS(=O)(=O)C1 41105054 KXRFXHRGWYFERL-GOSISDBHSA-N 494.548 4.166 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)cc1 62734797 FWAFFOGDSKEVKN-UHFFFAOYSA-N 481.593 4.454 0 40 JIAB Brc1cc(I)c(I)cc1Br 90548833 GGTSNVFGCBCDCG-UHFFFAOYSA-N 487.698 4.421 0 40 JIAB CCS(=O)(=O)[C@](Br)(I)[C@H](O)c1ccc(-c2ccccc2)cc1 96521088 GQDGTTKEJYQWEL-HZPDHXFCSA-N 495.176 4.305 0 40 JIAB CCOC(=O)Cn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(Cl)ccc21 100877265 OVJLPMHUMXZMJZ-MNDPQUGUSA-N 459.774 4.484 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102736379 YNRQTQJLUDNUCN-XPWALMASSA-N 464.905 4.408 0 40 JIAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1nc(-c2ccccc2)cs1 113481324 UJGIGHWQQJQINO-RDJZCZTQSA-N 482.656 4.048 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 136557838 OEPFTPUEOHSQKQ-FBILRYNDSA-N 498.627 4.350 0 40 JIAB CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)ccc1Cl 205915420 VIHMIIWMOFRQBB-XDHOZWIPSA-N 488.949 4.435 0 40 JIAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388951 MGLGKNIUQKEJCF-DEOSSOPVSA-N 487.383 4.251 0 40 JIAB COc1ccc(CCNC(=O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C(C)=O)cc1OC 223473046 PCCZZRTVQONLFY-SANMLTNESA-N 464.537 4.292 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2cc(C)cc(C)c2)cc1 223553128 SFIHVYOGLZJEJW-UHFFFAOYSA-N 454.567 4.305 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1 223665276 GXCBGMQQLRUCND-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB C[C@H](C(=O)NCCSCc1c(Cl)cccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223670914 PGRIXXVJOFARLF-GFCCVEGCSA-N 497.416 4.476 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 223778247 ZOQPVCWMNUADFE-MRXNPFEDSA-N 469.003 4.089 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224088008 BCRCSXKBGMTMCI-INIZCTEOSA-N 477.399 4.169 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224093832 WKXCDBNQWTZDSM-FQEVSTJZSA-N 469.585 4.319 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224649885 DTIXWBUGIZSAAF-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225196204 GCLPUKWDDPJKRP-IAGOWNOFSA-N 462.974 4.068 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CCOc2ccccc21 226006983 MQVILUCVDBEXFI-UHFFFAOYSA-N 493.423 4.198 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc2ccccc12)Cc1ccc(Cl)c(Cl)c1 226063067 NHSYOYVTFONOCT-UHFFFAOYSA-N 451.375 4.225 0 40 JIAB CC(C)(C)CNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 226066588 UMWMFVOYOTYQKB-UHFFFAOYSA-N 487.847 4.456 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccccc2)N2C=Cc4ccccc4[C@@H]32)cc1 248341498 ZJOISBMKYHNDBR-ROXDYWFKSA-N 492.531 4.262 0 40 JIAB COc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2n1 254872254 NPZNGQQPODKLTI-UHFFFAOYSA-N 483.578 4.289 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCCCC1 257317146 VIODQOVKZCZEJH-VWLOTQADSA-N 474.598 4.078 0 40 JIAB Cc1c(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCCC[C@@H]24)N3)sc2ncn(C)c(=O)c12 257338935 YZMOOXSEPRILKN-BFIGFBHKSA-N 476.646 4.050 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 260790474 BLMFCPJJFBVGCS-KBMIEXCESA-N 464.587 4.391 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(OC)cc3)CC2=O)cc1 408615856 TWJPTVVCTXDCOO-OAQYLSRUSA-N 471.557 4.179 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408650802 BRFQNYKWSNPSGP-VASINYHSSA-N 474.557 4.188 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5C)C4)c3)C(=O)[C@H]2C1 408660991 MCXYSEYMCVFELA-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408701300 VUCAJZZPXWSAFP-UHFFFAOYSA-N 460.596 4.257 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)Cc2c(F)cccc2Cl)cc1 409004830 FCFBVUMJEPUBMK-UHFFFAOYSA-N 490.940 4.346 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)c1 409099508 NVRWWKPGBBYEJI-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409143939 ONYBAFGQDKQYFL-WOJGMQOQSA-N 464.902 4.179 0 40 JIAB O=C(Nc1nc(CN2CCCCC2)cs1)c1cccc(CS(=O)(=O)c2ccccc2)c1 509231896 CUARAHIDQNZJAO-UHFFFAOYSA-N 455.605 4.355 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@@H](O)COc2cccc(C(F)(F)F)c2)C1=O 512901648 JZUXFFBNVYGCID-AUSIDOKSSA-N 458.436 4.066 0 40 JIAB COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc2c1OCCO2 524729191 ICJUXUOAVLFWQZ-DEOSSOPVSA-N 487.556 4.277 0 40 JIAB biogenic Cc1ccc(Cl)c(OCC2(O)CCN(Cc3cccc(OCCn4cccn4)c3)CC2)c1 585270646 HPIDVDSJUBQSRO-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB CNC(=O)c1ccc(CN(C)C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1 612281204 XFPSEPNJIHSSOL-UHFFFAOYSA-N 467.573 4.300 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N[C@H](CO)CC(C)C)ccc21 643575367 IFWYQUKMMRPUKY-VWLOTQADSA-N 487.685 4.121 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2cc(CC(C)C)no2)Cc2cc(F)c(F)cc21 643581303 JQSNSCZCGBZLRT-UHFFFAOYSA-N 476.568 4.262 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 884891 YMQIEXFRMOZPPK-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB O=C1[C@@H]2C=CC=C[C@H]2N=C(CSc2nnnn2-c2ccccc2)N1c1cccc(C(F)(F)F)c1 1092778 SYYHPIXFGBYFLS-RTBURBONSA-N 482.491 4.329 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373215 JUMAMSGSPHBNKW-UHFFFAOYSA-N 498.562 4.107 0 40 JIAB COc1cc([C@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 1644284 FUNPVMFAHUSZAK-CKMSVJFGSA-N 450.491 4.241 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(Cl)cc1 2363740 DOTMVNDTRJIAJA-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3)c2cc1OC 2691976 MXDXRPJWPNHZHJ-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB O=C(COC(=O)COc1ccc(Br)cc1)NCCc1ccc(Cl)cc1Cl 3263047 LUUYPZLPEORXEV-UHFFFAOYSA-N 461.139 4.037 0 40 JIAB Cc1cc(Br)c(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)c(Br)c1 3321571 WIDQIZFJGDSVKR-UHFFFAOYSA-N 487.192 4.103 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc([C@H]4COc5ccccc5O4)n3C)n2)cc1 3477747 XQEKAMOUGRWZLN-LJQANCHMSA-N 479.587 4.490 0 40 JIAB Cc1ccc(C)c(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2ccc(F)cc2)c1 3632691 UXNFGKXWGVSHGH-UHFFFAOYSA-N 479.537 4.277 0 40 JIAB O=C1[C@@H]2[C@H]3c4ccccc4[C@@H]([C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1)[n+]1ccccc13 5351088 MRGLZHLNBDYVNT-HFLBTKGNSA-N 459.525 4.407 0 40 JIAB in-vitro COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nncn2-c2ccccc2)cc1 8862022 UVVADVGVSSKRDQ-UHFFFAOYSA-N 459.531 4.259 0 40 JIAB Cc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)c1 8926354 JCLFOSUZWSAVKB-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)[C@H](Sc2nc3cc(Cl)ccc3[nH]2)c2ccccc2)cc1 9356200 PRZGDSBHHYBZBO-LJQANCHMSA-N 472.979 4.336 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1)O[C@H](C)C2 9386834 YALCTLGVPVZASW-OAHLLOKOSA-N 480.517 4.201 0 40 JIAB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)C1CCCCC1 9503163 VONWLUUNUUVHFQ-GOSISDBHSA-N 453.612 4.489 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)c4ccc5c(c4)OCCO5)nnc23)cc1 9512003 NKCXJKASDQWOBX-UHFFFAOYSA-N 498.564 4.147 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@H]1c1nc2ccccc2s1 9531554 OHUMWYYTUXKCCW-JXFKEZNVSA-N 473.595 4.200 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O 9593688 CLZGXXHAJTWFBO-UHFFFAOYSA-N 463.578 4.115 0 40 JIAB COc1ccc(Cn2nnnc2SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1 9663556 BEIXODIIYRNSCW-UHFFFAOYSA-N 488.573 4.022 0 40 JIAB Cc1cc(S(=O)(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)ccc1F 9742164 OKYPAQFEKCZFNV-LJQANCHMSA-N 474.000 4.343 0 40 JIAB O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCC(c2nc3ccccc3o2)CC1 9782588 IUFRMJVBUOIXAS-XMHGGMMESA-N 479.602 4.247 0 40 JIAB O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21)Nc1ccc2c(c1)OCCO2 9856119 MJOSTMVPLQSPTB-UHFFFAOYSA-N 492.890 4.435 0 40 JIAB Cc1cccc(-c2nnn3c2nc(N2CCN(C(=O)c4ccco4)CC2)c2cc(Cl)ccc23)c1 9858924 JXCORBXNQWGKDF-UHFFFAOYSA-N 472.936 4.462 0 40 JIAB Cc1cccc(NC(SCC(=O)Nc2cccc(Cl)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973904 YHJUZZHFUPQQSI-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1NS(C)(=O)=O 10328099 MRCVWRXHXAYULF-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2c(F)cccc2Cl)cc1OC 11055350 FSPAVGRVVXXEGH-UHFFFAOYSA-N 452.729 4.080 0 40 JIAB CCc1ccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)N(C)C)cc1 11604053 CBCHRBWNSJWUBB-HSZRJFAPSA-N 486.454 4.283 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N(C)C)cc1OC 11905393 PERAHLCZJGJBBT-GOSISDBHSA-N 474.355 4.154 0 40 JIAB COc1ccc(CCC(=O)N2CCC(C(=O)NCCc3c(C)[nH]c4ccc(F)cc34)CC2)cc1 12409686 MRZWSWXKXLVGCM-UHFFFAOYSA-N 465.569 4.154 0 40 JIAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)NC1CCCC1 12631150 KRRQYPAGCCXOSU-UHFFFAOYSA-N 464.587 4.436 0 40 JIAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C3CC3)sc2c1 12679975 ZUNRUSQJRNWQIO-UHFFFAOYSA-N 452.565 4.414 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCC1 12797648 LEQUPSXAEPEAHR-DEOSSOPVSA-N 497.592 4.202 0 40 JIAB O=C1c2ccccc2C(=O)N1CCCCSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 12798567 XWLLFSBLKSDROJ-UHFFFAOYSA-N 499.614 4.171 0 40 JIAB O=C(Cn1cnc2cc(-c3ccccc3)sc2c1=O)NCc1ccccc1OC(F)(F)F 12804710 ZXIAFWNGLFYNKM-UHFFFAOYSA-N 459.449 4.340 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCSc4ccc(Cl)cc43)c2)C[C@@H](C)O1 12999002 LBKUTXPHIQJVLI-SXGZJXTBSA-N 481.039 4.105 0 40 JIAB COc1ccc(-c2nnn(-c3nc(CN4CCC(C)CC4)nc4sc5c(c34)CCC5)n2)cc1OC 13071148 YBRJRXUOTZWTTK-UHFFFAOYSA-N 491.621 4.072 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccccc2OC)ccc1C 13097251 SMXAWRINIJSZEB-UHFFFAOYSA-N 495.601 4.078 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n12)CC[C@H](C)C3 13499838 LFKJJCODQBBACE-ZDUSSCGKSA-N 495.630 4.163 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(Br)cc4F)CC3=O)c2c1 13944646 GKLWGKJPUJXYOQ-HNNXBMFYSA-N 458.331 4.408 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)cc1 14108872 ZMNHNSVBCQODCH-LJQANCHMSA-N 465.575 4.289 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)c1 15391400 NRTNPNIVHXABRW-UHFFFAOYSA-N 462.531 4.431 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)Nc1ccnn1C1CCCC1 15441504 MMTFKBKJZJHBKR-UHFFFAOYSA-N 457.884 4.179 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 16007023 NTSGWDVOSCHMQR-KPARNRDPSA-N 482.511 4.397 0 40 JIAB O=C(NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccs1 16476660 VXOPUBDWIJNHMI-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB Cc1c(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)oc2ccc(Br)cc12 16752984 YMKKHEZWSFLKOR-MRXNPFEDSA-N 480.355 4.472 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@H](C)C(=O)Nc1cccnc1Cl 16793971 OXDQLDKKISTTCY-ZHRRBRCNSA-N 467.953 4.142 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903531 WPAMNBVQNPYVAM-RXVVDRJESA-N 475.520 4.144 0 40 JIAB COc1ccccc1C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1cccc(C)c1C 17135766 GEVPVFAKRPUWFC-UHFFFAOYSA-N 453.506 4.187 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1 18037016 HGWFHCGNIPELKV-OJJQZRKESA-N 468.484 4.107 0 40 JIAB Cc1cc(C)n2nc(SCC(=O)N(Cc3ccccc3)c3nc4c(s3)CCCC4)nc2n1 18346350 QDYYFEQMCLJYAW-UHFFFAOYSA-N 464.620 4.402 0 40 JIAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1C 19824341 QRGILGPPNUTKBM-QFIPXVFZSA-N 492.689 4.305 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2)cc1 20015568 ATRUAVFAALJXNP-SANMLTNESA-N 478.614 4.470 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 20018612 BVRTYTWXXMZNQL-GOSISDBHSA-N 474.623 4.105 0 40 JIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 20038782 WPKNXPDWRKHDBL-QZTJIDSGSA-N 464.031 4.239 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20048851 PIUDYTVGFNKIHM-HSZRJFAPSA-N 452.576 4.466 0 40 JIAB COCc1ccc(C(=O)N[C@H](CC(C)C)c2nnc3n2CCN(Cc2cc4ccccc4o2)CC3)o1 20999530 AFRDOBOQLFEPDM-JOCHJYFZSA-N 491.592 4.339 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 21409431 GRXFFOFZRKUMRV-UHFFFAOYSA-N 451.954 4.207 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(C)cc1 22276647 IHGHRDBDCCFZJZ-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB O=C(NCc1ccccc1)C1CCN(C(=O)c2cccc(OCc3cn4ccccc4n3)c2)CC1 22740828 QPDDOGYFHHWOEO-UHFFFAOYSA-N 468.557 4.082 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1 22792232 APWNKOOLUHTTHY-UHFFFAOYSA-N 472.589 4.291 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCN(Cc4ccc(Cl)cc4)CC3)nc12 22918089 LIHJMPPBVJGFSL-UHFFFAOYSA-N 497.068 4.409 0 40 JIAB CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(Br)s3)sc2c1 22998472 KNNSWEXZLWHLKZ-UHFFFAOYSA-N 496.452 4.498 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C 23248259 LWEYWVRPZZYGFN-UHFFFAOYSA-N 459.590 4.398 0 40 JIAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(-c4ccon4)c3C)nc3ccccc3c2=O)n1 24458355 GVDDBOOCYNGEHZ-UHFFFAOYSA-N 471.542 4.460 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)cc1Cl 24523104 UOSICKFSTAVFCH-UHFFFAOYSA-N 472.950 4.385 0 40 JIAB O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 24982385 GFKZDHKQGPNVKE-UHFFFAOYSA-N 476.602 4.127 0 40 JIAB Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)s1 32739690 WSTZQCZVEHBIMQ-AWEZNQCLSA-N 485.027 4.377 0 40 JIAB Cc1nc2ccc(C(=O)N(Cc3ccc(C(=O)NCC(F)(F)F)cc3)C3CC3)cc2nc1C 32769635 VPBXLQDNXPQHFY-UHFFFAOYSA-N 456.468 4.344 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C2=O)o1 34897110 BHEQXJLERPMVMJ-VXLYETTFSA-N 484.442 4.480 0 40 JIAB COc1ccc(OCC(=O)N[C@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 35168687 RLYKQNMMAANLPK-GOSISDBHSA-N 490.840 4.490 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 35190338 QUGCUCOKYHBCCE-MAFAVJTRSA-N 483.955 4.355 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(-n2nc(C)c(Cl)c2C)cc1)c1nnc2ccccn12 36625377 DGHLNHMWNSUGMY-GOSISDBHSA-N 454.987 4.409 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 57487488 FFQZMGVZIPFBTI-UHFFFAOYSA-N 454.552 4.383 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)c1 57492456 BSVGITWVEIFHDH-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1ccc(C(F)(F)F)cc1 67318015 QLCIYYKTLJWNCA-UHFFFAOYSA-N 468.435 4.264 0 40 JIAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc2ccccc2c1 89878788 YFLYBASOJUKIMK-UHFFFAOYSA-N 464.996 4.469 0 40 JIAB Cc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3cccs3)=NN2C(=O)CNCCO)c1 95116579 HZHQGRCMLKCJRS-XMMPIXPASA-N 485.613 4.169 0 40 JIAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1OCCC(C)C 98086383 BMISZATVPPYGEC-FYJGNVAPSA-N 470.547 4.462 0 40 JIAB C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccccc1Br 113480663 SJTSRHLKVBXNHK-ILXRZTDVSA-N 492.464 4.075 0 40 JIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 205784770 IZDLOXXEUFHZQJ-SRZZPIQSSA-N 495.532 4.407 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 222599612 VOIJLCBVEVAMPL-KRWDZBQOSA-N 456.539 4.292 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 222623851 AKWQFKCPLLREBM-SFHVURJKSA-N 486.565 4.224 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223509136 WSMYKXRQLUXABL-XZOQPEGZSA-N 455.543 4.138 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223663269 OWDFATIGVJIOIX-NHCUHLMSSA-N 485.407 4.170 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224102433 RSYPWUYRUZCTGV-HXUWFJFHSA-N 453.004 4.005 0 40 JIAB C[C@@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 224210518 AALBXHFUOJFBBG-FUHWJXTLSA-N 469.434 4.455 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224526210 WZNJZALPYNCHGY-AWEZNQCLSA-N 477.077 4.431 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224764087 PTBGGCVEWZLVPO-UGSOOPFHSA-N 459.395 4.424 0 40 JIAB Cc1ccc(CN(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 225008783 FWZBQENHUZHIBU-UHFFFAOYSA-N 475.463 4.113 0 40 JIAB C[C@@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225502308 RWKBLHPCAZIZSM-AWEZNQCLSA-N 479.027 4.479 0 40 JIAB Cc1cc(N2C[C@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994210 NVNFZJTVMNMPQM-RTBURBONSA-N 453.656 4.302 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1C 245240848 UHXGWGDLZPTNPY-BDTNDASRSA-N 478.570 4.333 0 40 JIAB NC(=O)C[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1cccc(Br)c1 257245915 IRQKECLHBOXIBQ-KSSFIOAISA-N 485.300 4.253 0 40 JIAB Cc1cc(C)c2c(O)nc([C@@H]3CCCN(C(=O)c4ccccc4CN4CCOCC4)C3)cc2c1 257263226 LOYRUZUBIQAAGD-JOCHJYFZSA-N 459.590 4.409 0 40 JIAB Cc1ccc2ncnc(NCCC(=O)N3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)c2c1 257276329 NTGHCQKRKJNXCY-NZRVCZAQSA-N 471.605 4.011 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(OC)ccc2C)c1 257287956 PSEVFIDUEMPAOA-DPZBCOQUSA-N 465.594 4.215 0 40 JIAB C[C@]1(Cc2ccc(F)cc2)Cc2cc(CC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257310090 UDQLQQUTEZJNKN-NDEPHWFRSA-N 461.533 4.460 0 40 JIAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1 408593702 NDUBJEACLZZRAH-CQSZACIVSA-N 459.395 4.011 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1)N1CCCCC1 408598325 ZCHDUSFHNPFULI-UHFFFAOYSA-N 496.555 4.234 0 40 JIAB COc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)n(NC(=O)C(=O)NCC(C)C)c12 408610409 UECSQRBUJKHOKH-UHFFFAOYSA-N 477.348 4.051 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408656440 SHMFDFHVXOJKSN-WDSOQIARSA-N 450.922 4.228 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408658738 ILVLZROQVWXVAR-LYLBAIIYSA-N 466.921 4.146 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)Nc1ccccc1 408750753 RICVBDXUJCJRSZ-FJAKRLOMSA-N 461.568 4.339 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(C)cc2)cc1 409059270 MAZGVAHIDRXETC-XQJDIBTISA-O 483.375 4.327 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)cc1 409178226 FSEQZJLCTGYNHC-ZROIWOOFSA-N 482.299 4.122 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1 409248271 OVMRRBIQMPBWDV-HYARGMPZSA-N 471.513 4.114 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 409349782 RKXRSMDZNOHDJL-UHFFFAOYSA-N 481.347 4.035 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 409376953 CQCNIZNZKBVBBA-INIZCTEOSA-N 451.386 4.051 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1CCc2ccccc2N1C(=O)c1ccc(N2C(=O)CCC2=O)cc1 588798517 OHHUFGVDFBKZOP-DEOSSOPVSA-N 467.525 4.249 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cc2csc(C)n2)Cc2ccccc21 643580420 XKYCKFXIOWOJBB-UHFFFAOYSA-N 491.661 4.067 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 638154 PGPGWTHCUMQIMX-LJQANCHMSA-N 497.592 4.496 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1 914242 LTNRCSMOBUSEFR-FQEVSTJZSA-N 494.535 4.479 0 40 JIAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1OC 931153 FZHOTCGIVVVEMH-MHZLTWQESA-N 496.567 4.194 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 1373299 PCKMCLWXYBVTBU-UHFFFAOYSA-N 472.593 4.101 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375199 KMBWYXIVTQQRIU-HSZRJFAPSA-N 459.598 4.435 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(C(C)=O)cc4)n12)CCC3 2195008 OFZXPKJAXOMKLH-UHFFFAOYSA-N 469.617 4.483 0 40 JIAB CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2417485 AVVJHYLPDXHYTO-UHFFFAOYSA-N 491.558 4.137 0 40 JIAB O=C(CSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 2481737 AMROOCHZBXWSAE-UHFFFAOYSA-N 492.007 4.271 0 40 JIAB CC(C)CCN(C(=O)Cc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 2618116 WTVYPWZYTWYOCC-UHFFFAOYSA-N 489.403 4.096 0 40 JIAB COc1ccc(CCNC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)cc1OC 2637553 QRRHCJWHFWAYEZ-UHFFFAOYSA-N 467.522 4.252 0 40 JIAB O=C(COC(=O)CSc1ccc(Cl)cc1)Nc1cccc(I)c1 3283184 QVICMMQKHIBQFV-UHFFFAOYSA-N 461.708 4.219 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccccc2Cl)cs1)S(=O)(=O)c1ccc(Cl)cc1 3412511 MWSWDJQXCKEWKZ-UHFFFAOYSA-N 456.376 4.376 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)c1)c1ccc(Br)cc1 4157382 JXUNIDFJZVUAPU-YQMDMEMYSA-N 482.330 4.024 0 40 JIAB O=c1/c(=C\c2cccc(O)c2)sc2n1[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 8417885 JVUJUSGLWFFDOR-XXMKCSCWSA-N 454.526 4.163 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)n1 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MXDZXGFNJQGCMD-UHFFFAOYSA-N 495.601 4.286 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9220096 BZRUUCLLZFWAPG-QFIPXVFZSA-N 464.543 4.236 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9238612 DHGNVWSYIUZBKK-RTBURBONSA-N 459.959 4.045 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Br)c2)N1C[C@H]1CCCO1 9408899 YVKFBPXSAREMDD-QVKFZJNVSA-N 454.324 4.269 0 40 JIAB Cc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c2c1 9409299 FNFZVUAGDLHONF-UHFFFAOYSA-N 450.520 4.130 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 9445221 IGFHRQFKZQPWIA-UHFFFAOYSA-N 483.615 4.371 0 40 JIAB Cc1ccn2c(NC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)c(-c3cccs3)nc2c1 9468563 IRXJNYGSDPMDBP-AREMUKBSSA-N 487.585 4.253 0 40 JIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NCc1ccc2c(c1)OCO2 9478595 BXYLNCKMDZXZPW-CQSZACIVSA-N 461.547 4.287 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 9586722 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COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(C)cc3)cc2)c(OC)c1 10372375 ABXMJGDYXJELIK-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB C[C@H](OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2 10839663 NQQMUOPQFFSURV-SCUMNGBJSA-N 465.637 4.254 0 40 JIAB CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCO3 12141003 UZLHZSVYGZJTOF-UHFFFAOYSA-N 468.398 4.448 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 12415255 ICXWBYRPVYDKJO-UHFFFAOYSA-N 456.518 4.058 0 40 JIAB COc1cc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)cc(OC)c1OC 12415824 OKFNRKGSFGXCCL-UHFFFAOYSA-N 482.468 4.061 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 12418145 OYZGIFKRTFWESB-UHFFFAOYSA-N 458.470 4.460 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@H](c2ccccc2OC)c2nccn2C)nc1 12547168 HJJQFTZOCPGCCQ-XMMPIXPASA-N 477.590 4.240 0 40 JIAB CN(CC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)Cc1nc2ccccc2s1 12569105 MCVVLXGWCODEBK-UHFFFAOYSA-N 458.587 4.339 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)C(=O)Nc1ccc2c(c1)CCC2)c1cccnc1 12641966 BLVODAFADDJFLQ-QFIPXVFZSA-N 476.602 4.260 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 12757936 WKXRIGCKNGLHSI-UHFFFAOYSA-N 463.987 4.044 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4cc(Br)ccc4Cl)CC3)n2)cc1 12759920 NRPKURGBDIPWJG-UHFFFAOYSA-N 475.774 4.419 0 40 JIAB COc1cc(CNC(=O)[C@H]2CCCN2C(=O)c2cccs2)ccc1OCc1ccccc1 12770479 RLLKLTIRCVMUNU-HXUWFJFHSA-N 450.560 4.257 0 40 JIAB CC(C)Cn1c(-c2ccc(Cl)cc2Cl)nn(CN(C)[C@H]2CCS(=O)(=O)C2)c1=S 12772845 DTIPFNQLVXPWJJ-AWEZNQCLSA-N 463.456 4.120 0 40 JIAB CCOc1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1 12852343 YSYKHNZLINYXTE-HHHXNRCGSA-N 455.514 4.203 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1OC 12914453 XIBHWDVMNMFPHX-UHFFFAOYSA-N 494.411 4.090 0 40 JIAB CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 13370272 BTOUHZDHGPICAB-UHFFFAOYSA-N 460.625 4.217 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13496049 BNINDMHWWGGBLN-AREMUKBSSA-N 455.562 4.368 0 40 JIAB O=C(NCC(=O)N(c1cccc2ccccc12)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507332 KAHGNFBYYLUEIP-HHHXNRCGSA-N 496.567 4.391 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(N3N=C(C4CC4)C[C@@]3(O)C(F)(F)F)n2)cc1OC 13643001 WJLDVNNLADQNTP-GOSISDBHSA-N 476.377 4.407 0 40 JIAB CC[C@@H](C(=O)NCCSCc1cccc(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714530 BAUTXVUQGZHOHD-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21 13897543 YXLDZFCJYJHLCN-BVZFJXPGSA-N 467.525 4.202 0 40 JIAB CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(OCCC(C)C)c(OC)c1 14162577 GSJWVWNFQOHNDU-OAQYLSRUSA-N 479.529 4.484 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CC[C@@H]1Cc2ccccc2NC1=O 14347523 WDJLNOVWQIDWQQ-LJQANCHMSA-N 473.529 4.486 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccccc1 14412519 OJPJOYRJYKLYOO-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=S)N1CCCN(C(C)=O)CC1 19797187 XSSCQBJDJXQDNL-UHFFFAOYSA-N 466.028 4.496 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930877 ZZSNXOPACRFVDO-NTKDMRAZSA-N 468.644 4.484 0 40 JIAB Cc1cccc(CN(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20011866 NGSBONUNCMDMJT-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20020584 IEEBAWANNMLNDY-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 20108108 CPADHDKETCAVCV-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB O=C(NCCCN1CCc2ccccc21)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20461778 IWRBIJOQOUTFCQ-UHFFFAOYSA-N 469.994 4.323 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C)c(Br)c3)o2)cc1OC 20759935 URBOYFDHYBDDRE-UHFFFAOYSA-N 478.368 4.479 0 40 JIAB COc1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)c(OC)c1 21156748 SVYAKPXSMOPQQB-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@H](C)c1ccc(F)cc1 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Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cnn(Cc2ccccc2Cl)c1 32491873 JMAPAIONDLTDRW-UHFFFAOYSA-N 461.747 4.024 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccnn2Cc2ccco2)S(=O)(=O)c2ccccc2)cc1 32988104 WXHATTARVNCUMS-UHFFFAOYSA-N 478.574 4.482 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2c(C)cc(C)cc2C)CC1 33170175 PPQFWCFVONWVLZ-UHFFFAOYSA-N 477.634 4.468 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCc3ccncc3)[C@@H]2c2cccnc2)cc1 33707640 SMMCKEZVQPCWBN-UIOOFZCWSA-N 464.525 4.287 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1C)Cc1ccccc1 33751400 NCSFDOGRNSAMLD-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 35062681 IVMHYACNCQQRSH-ZTCOLXNVSA-N 466.578 4.500 0 40 JIAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c[nH]c2c1 36358543 BTMYKHFIZFLIIG-JOCHJYFZSA-N 454.958 4.364 0 40 JIAB O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 46668169 PONSUNXDGKZPRV-UHFFFAOYSA-N 482.628 4.312 0 40 JIAB O=C(COc1ccc(Br)cc1)N1CCO[C@H](c2ccc(Br)cc2)C1 48365345 IQRJPFHPMSKSMP-KRWDZBQOSA-N 455.146 4.191 0 40 JIAB CSc1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)c(C)c3)c2=O)c1 49421563 BNZXQTOHXCVVKQ-UHFFFAOYSA-N 470.616 4.275 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)cc1 51317365 IHOQUMDSORDHAN-CQSZACIVSA-N 463.939 4.415 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 57642003 PHDDVFPZHUJMIQ-VXKWHMMOSA-N 466.630 4.409 0 40 JIAB O=C(CCn1nc(-c2ccc(Br)cc2)ccc1=O)NCc1ccc(Br)cc1 67261662 LRDZMEIJUGZOAZ-UHFFFAOYSA-N 491.183 4.142 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCCC1=CCCCC1 67291972 VJJCVAFFVBTVLI-UHFFFAOYSA-N 471.557 4.159 0 40 JIAB CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]12C 70700918 KNOFWHBRXRNINE-PZSHXFMISA-N 484.593 4.134 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c(O)c(OC)c2)c1 96115635 AOTHYVSNRNGVRF-SQJMNOBHSA-N 489.480 4.056 0 40 JIAB biogenic C[C@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@H]1C[C@H]2CC[C@H]1C2 105878537 OPIFHVWFXPFXSL-NXNVCVFFSA-N 459.439 4.335 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 197871990 MZKIIQANJJMRMU-DLBLZJNESA-N 456.592 4.389 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCC2=CCCCC2)cc1OC 217455050 OSJRIRABNJGEOU-UHFFFAOYSA-N 488.606 4.225 0 40 JIAB CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218382961 UYJOQZVBEPYDFL-MSOLQXFVSA-N 471.358 4.046 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@H]2C)CC1 222613381 YJEFRVQDTVVRSX-GOSISDBHSA-N 456.608 4.197 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222813826 BZPGFAPXPVQOPG-QGZVFWFLSA-N 483.996 4.048 0 40 JIAB C[C@@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223103089 QRYMJGRGYNCMDK-LBPRGKRZSA-N 497.416 4.476 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1C(C)C 223379585 CBYCEKTUCLOHFD-ZWKOTPCHSA-N 462.612 4.168 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223478586 BIFFHWKIBKDMEB-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 223651087 AVOIRXUCPKUIED-HSZRJFAPSA-N 452.595 4.423 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 223876195 MTBOFKMQRRFJQF-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224407520 ZWINRROBBROWKK-OAHLLOKOSA-N 485.433 4.421 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1 224488047 VGRSFNRMDINXOW-NHCUHLMSSA-N 494.422 4.342 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cc(Cl)ccc1Cl 224658251 GJXDYKBMABARLB-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2SC)cc1CN(C)S(=O)(=O)c1ccccc1 224773948 QDUGJLQJONABRN-UHFFFAOYSA-N 456.589 4.490 0 40 JIAB CCCC[C@H](CC)CNC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O 224893451 OAQSGPLWECNOKI-HNNXBMFYSA-N 465.429 4.467 0 40 JIAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1)c1ccccc1F 224917853 XFBXLRVBFVOLPU-UHFFFAOYSA-N 496.608 4.491 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2cccc(C)c2C)cc1 225032019 IQIIBDIVGJFNRJ-UHFFFAOYSA-N 495.626 4.359 0 40 JIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C 225293311 KTKWFTCQWHIBLW-RPBOFIJWSA-N 493.633 4.290 0 40 JIAB O=C(NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 225691197 PQMFTHSVRZSIBP-UHFFFAOYSA-N 491.053 4.383 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(C(F)(F)F)n3)CCOCC2)cc1 226001992 CWEVZHVIBWSFCV-UHFFFAOYSA-N 483.535 4.270 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 226085856 NOTIFIPDYYMPCM-UHFFFAOYSA-N 481.412 4.122 0 40 JIAB O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 245230590 UYNUGTZLFVIBLV-MOUTVQLLSA-N 452.510 4.265 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC(C)(C)Cc1ccccc1)O2 260759564 BRWVPUVGFOJFRT-XMMPIXPASA-N 464.587 4.089 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2O1 260841306 MZXVPOWYLWHNGY-HKUYNNGSSA-N 462.637 4.348 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1C(C)C 260943144 UIYUWUDOSWAYDS-OALUTQOASA-N 476.639 4.476 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCC2 260951493 YGRXMOWAVMFHBF-CPJSRVTESA-N 454.636 4.027 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408609751 RVUUKGQUZXKSHG-UHFFFAOYSA-N 477.348 4.195 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl 408618975 HGZQTKXQIJCYGU-MRXNPFEDSA-N 471.406 4.109 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCCC1 408620620 PVTDNIHJSUYEJV-UHFFFAOYSA-N 495.576 4.286 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408644242 SEZSUJIQHRCNJE-CZAAIQMYSA-N 480.948 4.287 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3cccs3)cc2)CC1=O 408651218 NHUOPTURALYOTL-GOSISDBHSA-N 493.537 4.145 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408665284 RHNXODYGOWERKP-HZPDHXFCSA-N 473.312 4.245 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408673105 WLGYGJIYVPWVLS-HBGVWJBISA-N 478.932 4.063 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409011364 GHKMPRWXPLJBDX-BFWROUECSA-N 479.602 4.249 0 40 JIAB Cc1ccc(CN(CC(=O)NCc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 409088076 WAIWDVPTSOXEQW-UHFFFAOYSA-N 487.419 4.265 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409177907 DJVTYFKZIXEADW-GRSHGNNSSA-N 488.949 4.265 0 40 JIAB C[C@@]1(O)CCN(Cc2ccc3c(c2)OCO3)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514290211 VVLNTTKRRUXBLS-SONWIMMPSA-N 468.550 4.113 0 40 JIAB biogenic,in-vitro COc1c2c(cc3c1[C@@H](Cc1ccc(NC(=O)c4cccnc4Cl)cc1)N(C)CC3)OCO2 524729399 RRMDJTLJXNRICM-LJQANCHMSA-N 465.937 4.496 0 40 JIAB biogenic CC(C)[C@H](NC(=O)C1CCC(C(=O)N[C@H](c2nc(C3CC3)no2)C(C)C)CC1)c1nc(C2CC2)no1 589930910 SYKATAANFKZLLK-GUMHCPJTSA-N 498.628 4.341 0 40 JIAB CCN1CCCCCCN(C(=O)c2ccncn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582080 KPBVMYNCGBAGGD-VWNXMTODSA-N 450.583 4.345 0 40 JIAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)C[C@@H]1O 2061000377 SIBYGGBNBRCVQI-VLOHJNKFSA-N 490.725 4.055 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2ccc3c(C(F)(F)F)cc(=O)oc3c2)cc1 950441 HSNDEROUJLOXBB-LJQANCHMSA-N 497.491 4.419 0 40 JIAB Cc1cc(C)nc(SC2=C(NCc3ccc(Cl)cc3)C(=O)N(Cc3ccccc3)C2=O)n1 959910 OWBUHACAHWFLKD-UHFFFAOYSA-N 464.978 4.409 0 40 JIAB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1ccc(OC)c(O)c1 1460860 VMPFYXZSYACLCX-NFKSOIJDSA-N 497.588 4.280 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(OC)cc1 2334255 FRYDZCKAVXWGJP-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OC 2435353 MVHYBXCEMYCYRS-KRWDZBQOSA-N 455.879 4.065 0 40 JIAB Cn1cccc1C(=O)NC(=O)COC(=O)c1oc2ccccc2c1CSC1CCCCC1 3379654 VGIQORFBVSVNPB-UHFFFAOYSA-N 454.548 4.451 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 3571424 BPZBYHPOSZZSMU-UHFFFAOYSA-N 454.548 4.081 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)cc1Cl 3600227 XDIRKRGLCAYCDT-UHFFFAOYSA-N 494.931 4.112 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CCC)c5ccccc54)c(=O)n3n2)cc1 3649549 DXXHCEMMKFRRRL-FCQUAONHSA-N 488.613 4.452 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(OC)cc4)CC3=O)cc2)cc1 8383593 ZVLFJXWOQWCICZ-IBGZPJMESA-N 475.497 4.275 0 40 JIAB C/C(Cl)=C\CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1 8434860 ILBOKBKKRWRYIJ-GHRIWEEISA-N 466.994 4.228 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2cccnc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 8677001 FYSGIMXENFYWAA-MHZLTWQESA-N 485.588 4.337 0 40 JIAB Cc1cc(C2=NN=C(NCc3ccccc3)SC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 8685120 VAWLBKWJSRPSJI-UHFFFAOYSA-N 484.629 4.489 0 40 JIAB CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccccc2O3)cc1 8961229 HFXCDQUJIZPWGZ-UHFFFAOYSA-N 451.504 4.440 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccc(C)c3)n2Cc2ccco2)cc1 8966173 PVKSLJUDGWPDRT-UHFFFAOYSA-N 489.601 4.392 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCC2)cc1 8994996 DLMXTOXEWZASNA-HHHXNRCGSA-N 492.620 4.380 0 40 JIAB Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)c5ccccc5)ccc4n3C)CC2)cc1 9243596 WWYGDMFYHHOOLA-UHFFFAOYSA-N 453.590 4.499 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1cccnc1 9284591 FYPXTNYYJRGWKQ-UHFFFAOYSA-N 454.559 4.366 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@](=O)C3)cc1OCC 9413305 VWKLRTXRPMOPCJ-HKBQPEDESA-N 459.955 4.338 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@@H]2COc3ccccc3O2)c1 9440323 WWHNLMQPRIBJER-DEOSSOPVSA-N 482.558 4.288 0 40 JIAB CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1 9450505 PNRJZGLXMCGTTC-AWEZNQCLSA-N 465.558 4.432 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nc3ccccc3c2=O)c1C 9464634 RBGBKTJSSSNIIT-UHFFFAOYSA-N 472.570 4.121 0 40 JIAB CSCC[C@H](C(=O)OCCCC(=O)Nc1c(C)cc(C)cc1C)N1C(=O)c2ccccc2C1=O 9540350 NBPXLXMKVFNZME-OAQYLSRUSA-N 482.602 4.292 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)c1c3c(nc4ccccc14)CC[C@H](C)C3)OCO2 9591911 AJBMNWRRCMJVTD-AWEZNQCLSA-N 460.486 4.086 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N(CCCN(C)C)c2nc3c(Cl)cccc3s2)cc1 9707962 HSOFXSKMYXFKIA-UHFFFAOYSA-N 480.055 4.407 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1-n1cccc1 9737867 BZHDRSPCTIBGIP-UHFFFAOYSA-N 453.955 4.375 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1N1CCOCC1 9777505 GQMMSCHQOSVFBL-IBGZPJMESA-N 495.674 4.422 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCc3nnc(-c4ccccc4)o3)CC2)c1C 9982316 JAPDMVVKMJLOLI-UHFFFAOYSA-N 483.590 4.114 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9996235 NKQFAWYDMBPPRZ-OAQYLSRUSA-N 463.607 4.162 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3nccs3)CC2)cc1OC 10270053 NLNDRKZVBHABSV-UHFFFAOYSA-N 489.601 4.035 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccnc2Cl)nc1C 10801581 SHZRPLBBRCGOBD-UHFFFAOYSA-N 473.938 4.067 0 40 JIAB Cc1cc(-c2csc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)n2)c(C)n1CCC(C)C 10878399 KVTMAICCMCYJCZ-UHFFFAOYSA-N 471.627 4.468 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)N[C@@H](C)c4ccc5c(c4)OCO5)c(=O)c23)cc1 10961083 ODVJAUKMFZGVMX-INIZCTEOSA-N 461.543 4.430 0 40 JIAB O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10970626 GIQGABBCZAQDOW-UHFFFAOYSA-N 470.982 4.059 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCO[C@@H](C)C2)c(Cl)cc1Cl 11495858 PKIOFQWLHXXUMB-AWEZNQCLSA-N 457.379 4.070 0 40 JIAB CC[C@@H](N1C(=O)N[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418721 IURLZLXNDXHRJK-BMKYIMTASA-N 481.490 4.361 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1-c1nnc(SCC(C)C)n1-c1ccccc1 12427230 RCRAYKLTKNOSDS-UHFFFAOYSA-N 472.636 4.012 0 40 JIAB COc1ccc(OC)c2c(C)cc(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)nc12 12446551 XHRIERLRNZBQIB-UHFFFAOYSA-N 471.557 4.441 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)sc(C(C)=O)c1C 12497196 JOPMIOXMNJJMSB-UHFFFAOYSA-N 484.603 4.326 0 40 JIAB O=C(Nc1ccccc1Cl)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C[C@@H]1CCCO1 12710811 VIBCNLCVIZSZJI-INIZCTEOSA-N 455.898 4.123 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3F)n1C1CC1)OCO2 12746044 QZAAIYFGZKYHOA-UHFFFAOYSA-N 454.483 4.081 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c(C(N)=O)c(C)c1C 12754468 HHCKVUZMILXFGO-UHFFFAOYSA-N 466.529 4.456 0 40 JIAB COc1cc(-c2nnc(S[C@@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC 12778633 ALJIXDWYQGJUDA-AWEZNQCLSA-N 455.536 4.222 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12791548 HUGLXNHQZNJHBX-UHFFFAOYSA-N 472.950 4.184 0 40 JIAB COc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N[C@@H](C)c4ccccc4)c3)cc(=O)oc2c1 13016187 VKBUDYDINIFALX-KRWDZBQOSA-N 493.537 4.198 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13028509 HMSOEJATQAPGOC-SFHVURJKSA-N 484.585 4.244 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)c2c1C 13134809 VWJPPJZFJGIWNR-LBPRGKRZSA-N 473.576 4.011 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 13164908 JPMXHGCQISABKT-UHFFFAOYSA-N 495.750 4.412 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC(C)C)c2ccc(F)cc2)c1 13503711 GBJFELZOENXBQX-VWLOTQADSA-N 480.540 4.136 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)cc1OC 13567502 CWFNGGIOEJCGCI-MRXNPFEDSA-N 471.966 4.217 0 40 JIAB CCCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14135901 AHXJYVMDNHKOLP-UHFFFAOYSA-N 450.539 4.014 0 40 JIAB O=C([C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)N1CCCC1 14254878 POBKAWFBKKVPGX-GOSISDBHSA-N 472.916 4.097 0 40 JIAB Fc1ccc([C@@H](CNC(=S)NCCSc2ccc(Cl)cc2)N2CCOCC2)cc1 14637932 CUHZNYHTXKBWND-HXUWFJFHSA-N 454.036 4.109 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)c3ccc(CO)cc3)c2)c1 16050563 MSGXBSUUWJFRBM-UHFFFAOYSA-N 475.364 4.303 0 40 JIAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@H](C)CC)cccc12 16610132 AFUUCDDJNJHBCD-KOSHJBKYSA-N 497.617 4.418 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)C)cc1)N(CCCN1CCOCC1)C3=O 16741914 DRSZYOIMKBAGEV-VWLOTQADSA-N 460.574 4.492 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc(Cc3ccc(OC)cc3)n(-n3cccc3)c2=S)cc1 16807242 YQOLJMVNAPKUHT-UHFFFAOYSA-N 463.563 4.164 0 40 JIAB Cc1cc(C)cc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 16846340 WHZBPQHNBPFXSH-UHFFFAOYSA-N 455.605 4.128 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 18411674 DSKYRJUHOLIFGC-DEOSSOPVSA-N 460.530 4.323 0 40 JIAB CC(C)CCC[C@H](C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 18956689 HBDUAEGTSIIHOQ-KRWDZBQOSA-N 467.657 4.426 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2C2CC2)s1 18965157 IDCATYKZGUTZPF-UHFFFAOYSA-N 455.605 4.430 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19941487 OGWSEUPZCKWXKG-DEOSSOPVSA-N 489.599 4.019 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)C2CCCCC2)cc1 20015495 RKRJCGYUMYYMAB-LJQANCHMSA-N 474.623 4.295 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)c1 20411137 KVWZCOLLAZKXPV-UHFFFAOYSA-N 452.517 4.277 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2C)c2ccccc23)cc1 20573934 XFWJTOSNVCIQLK-AREMUKBSSA-N 457.555 4.222 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(NC(=O)c4ccc(Br)cc4)cc3)cc(=O)n21 21797042 MTOARSFSKPWHGZ-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1Cl 22248091 LBXADJIACXESAZ-QHCPKHFHSA-N 487.021 4.287 0 40 JIAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22626854 ITYZCKYKTLFQLX-IBGZPJMESA-N 484.423 4.479 0 40 JIAB O=C(c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(CCN2CCCC2)CC1 22781298 RWIJFIWUQVQMGN-UHFFFAOYSA-N 464.013 4.046 0 40 JIAB CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853672 AKHGLTZVKIPQLH-INIZCTEOSA-N 469.394 4.340 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(C[C@@H]2CCCO2)CC1 22928489 MMLZOHRQCQHDQG-UGKGYDQZSA-N 464.635 4.011 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1I 23556420 RZGXWXFIVMMLOW-UHFFFAOYSA-N 462.209 4.021 0 40 JIAB C[C@H](c1nnc(SCC(=O)N(C)CCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)N(C)C 24143617 XAGJBAUTMVZBOJ-MRXNPFEDSA-N 492.020 4.312 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)no2)cc1 27579982 OLKYYLOBWVKXJW-UHFFFAOYSA-N 470.532 4.250 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1 28207969 GEVJLTDDUOKGJQ-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)c(C)c1 30869193 OBHKOPLLRZIYJG-UHFFFAOYSA-N 491.972 4.206 0 40 JIAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1nnc(C(=O)Nc2ccccc2F)c1N 33291684 ONELRFHNFGHDIX-UHFFFAOYSA-N 450.474 4.051 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4ccccc4Cl)c3C)C2=O)o1 33555033 KDRILMPDUMHACU-WQRHYEAKSA-N 453.882 4.220 0 40 JIAB Cc1cccc(COc2c(I)cc(CO)cc2I)c1 34772805 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489.410 4.313 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)s2)cc1 224743555 DPNDYBSQCDUJMQ-GOSISDBHSA-N 491.038 4.347 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224836728 BTPGOGPWWUEANO-DNQXCXABSA-N 466.607 4.341 0 40 JIAB CCOc1ccc(C(=O)NCCC(C)C)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224838419 SZDYHNPODUHERE-UHFFFAOYSA-N 453.004 4.335 0 40 JIAB COc1cc(N(CCCC(=O)NC(C)(C)CC(C)(C)C)S(C)(=O)=O)c(OC)cc1Cl 224916305 FXHOTMCKGMEWLH-UHFFFAOYSA-N 463.040 4.234 0 40 JIAB COc1cc(C(=O)N2CCS/C2=C/c2csc(-c3cccnc3)n2)cc(OC)c1OC 225261811 DVJZLUPTFSWZKI-YBFXNURJSA-N 455.561 4.419 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl 225469594 LIQKPBPURXRDSF-GFCCVEGCSA-N 458.183 4.462 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)C[C@H](NS(C)(=O)=O)c3ccc(Cl)cc3)cc2)no1 225949312 IPAANYPRVDZZNZ-IBGZPJMESA-N 476.986 4.056 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 226051001 UZSNTVWPVGSRGI-UHFFFAOYSA-N 467.429 4.396 0 40 JIAB COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253612391 MQMDKPZWEWBJGP-JIJQQBIOSA-N 464.643 4.108 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@H]3O[C@@H]21 257209743 BRSFIRMESSGWCR-ZAAOTPHGSA-N 458.599 4.374 0 40 JIAB CN1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@H](Cc2cccc3cccnc23)C1 257235722 GZCGEVZQORFDOS-XMMPIXPASA-N 457.618 4.207 0 40 JIAB CC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1 257244283 IKQZVXAKOFSGON-WNJJXGMVSA-N 477.649 4.032 0 40 JIAB CN(C(=O)CCc1ccccc1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257244311 IKTIUOSVGNSYPF-HWRPAKKLSA-N 451.607 4.075 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)C(C)C)S(=O)(=O)c1ccc(SC)cc1 260895282 JXZQJCAAMKBVIM-QGZVFWFLSA-N 450.626 4.163 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1Cl 260897644 NSBVUALEIDFJEH-LJQANCHMSA-N 478.058 4.105 0 40 JIAB CC(=O)c1cccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 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Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)c1 409062068 MTBNPLJRWPWGPD-VTPLCQIWSA-O 497.800 4.427 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1OCC(=O)Nc1ccccc1 409104973 LSAMARMZKABENF-DEDYPNTBSA-N 477.904 4.463 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2)cc1 409118600 ONJQPRLUOLDBIF-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 409148342 YQQRZPJEYDZYSO-NSHDSACASA-N 458.795 4.033 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1C 409155920 RXWOEJCZKAXQJT-LICLKQGHSA-N 461.337 4.441 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1)Nc1ccccc1F 409167102 HCJUTUHMWXKFMQ-GOSISDBHSA-N 495.938 4.166 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 409359783 YDCQUWFBNPJIPS-UHFFFAOYSA-N 487.010 4.222 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1O 409411583 JSCDBMZOAIEFPV-UHFFFAOYSA-N 480.331 4.006 0 40 JIAB COc1ccc(CN2CCOc3ccccc3CCCCC3(CCN(C(=O)CN(C)C)CC3)C2)cc1 643573939 SAFBPPGFYQOOSH-UHFFFAOYSA-N 493.692 4.473 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2cccc(OC)c2)C[C@@H]3C(F)(F)F)cc1 884261 JYGZHURTSQZMSV-WOJBJXKFSA-N 460.456 4.491 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NCc1ccccc1)OCCO3 891063 NTDFFECAMCOTSX-UHFFFAOYSA-N 471.582 4.376 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 914622 DAWIOFICOVIVFH-JOCHJYFZSA-N 468.619 4.440 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 938873 SSHMUHGZRLMTMG-HLPJKERBSA-N 472.541 4.012 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)cc1C 1255757 NLUHBQWQEQKBJU-UHFFFAOYSA-N 473.042 4.388 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CCC)cc(=O)oc2c1 2096360 ODMHWMQBMGIMAY-JOCHJYFZSA-N 471.575 4.497 0 40 JIAB biogenic COc1cccc(N2CCN(C(=O)c3cnn4c3N[C@@H](c3ccco3)C[C@@H]4C(F)(F)F)CC2)c1 2194672 BZZBSTSWUJILQC-UYAOXDASSA-N 475.471 4.107 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1OC 2409667 HSXMWQNNAALHFN-UHFFFAOYSA-N 470.576 4.164 0 40 JIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1cc(Br)c(O)c(Br)c1 3254249 SNATXBOKOWGPHF-VOTSOKGWSA-N 456.159 4.444 0 40 JIAB Cn1cnnc1SCC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 3340572 PMALLCMJDDDMGK-HNNXBMFYSA-N 494.440 4.005 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)n2)cc1 3407509 NUXNDUSVLSZNRF-UHFFFAOYSA-N 457.577 4.246 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cc2ccccc2o1 4109647 KASULFXZUPVWLQ-UHFFFAOYSA-N 474.542 4.115 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)sc2c1CCC2 6446358 DMWWBRGJLSPTIC-UHFFFAOYSA-N 489.626 4.238 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 8719023 NOTRDJNACCHQOS-LJAQVGFWSA-N 499.567 4.238 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 8772308 YGLKOPHOIGYKLC-FGZHOGPDSA-N 463.622 4.249 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)c(C)n1CCc1cccs1 8850128 DRQAEDLTMADPIA-DEOSSOPVSA-N 453.539 4.198 0 40 JIAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)CC(c3ccccc3)c3ccccc3)c2=O)c1 9016188 FIOBEOKRFLYMHE-UHFFFAOYSA-N 491.595 4.288 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1NC(C)=O 9126152 UXSWKIRVUKVDNM-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB CCc1nnc(NC(=O)C2CCN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)CC2)s1 9144733 DUPWXLJMYBLYRF-UHFFFAOYSA-N 493.964 4.137 0 40 JIAB COc1cc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9293574 ZAEMLTMWNQZYSP-LOSJGSFVSA-N 483.528 4.220 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3c(Cl)cccc3Cl)N(c3ccc4c(c3)OCCO4)[C@@H]2C1 9411115 QILDFLSPSYZNRA-IAGOWNOFSA-N 485.414 4.040 0 40 JIAB O=C(CN1CCc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1cc(C(F)(F)F)ccc1Cl 9471052 YPSJQPFKEIMKIP-UHFFFAOYSA-N 487.931 4.145 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1 9507184 BMWXASSLQFLDLE-UHFFFAOYSA-N 492.553 4.395 0 40 JIAB CCOc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(C(C)C)C(C)C)c3ccccc23)cc1 9519920 WYQNZHHQOFPPQH-UHFFFAOYSA-N 499.633 4.098 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1 9540396 FJXJZXDDFCIESM-UHFFFAOYSA-N 457.486 4.243 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1 9632467 CONGDRUUVARIND-UHFFFAOYSA-N 471.966 4.371 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 9665450 QTKVNDQQKNESJI-SFHVURJKSA-N 460.239 4.418 0 40 JIAB COc1ccc(CCC(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 9715544 VAEPGVBLFOIGGH-UHFFFAOYSA-N 462.502 4.071 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N[C@H](C)c4cc5ccccc5o4)C3=O)ccc2c1 9728970 TWEVRWUUDPSBOE-JWIGPWBQSA-N 471.513 4.239 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1CCc1ccccc1)C(=O)NC[C@H]1CCCO1 9729551 WNILYXNDGDTHBT-IEBWSBKVSA-N 454.571 4.103 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1cccs1 9831481 JJOQXHJSLXQPTN-UHFFFAOYSA-N 477.977 4.056 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(N)cc3)n2-c2ccccc2)cc1 9891882 BVSHKJAGBGWABX-UHFFFAOYSA-N 458.547 4.206 0 40 JIAB COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C(C)C)cc(OC)c1OC 9983813 GFJJKBILLKGGSO-GOSISDBHSA-N 454.445 4.124 0 40 JIAB CN(C(=O)CSc1nnc(-c2ccco2)n1C)[C@@]1(c2ccccc2Cl)CCCCC1=O 10109520 ZIPINTIEUCDCNX-JOCHJYFZSA-N 458.971 4.318 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10338207 GWKAXPJSRFXFSI-UHFFFAOYSA-N 490.940 4.484 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 10367653 MOPBXLQRAKPPIC-CQSZACIVSA-N 491.462 4.206 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1 10371479 LETRARWNSORCJA-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SCC2 12140544 SQGNXXNSQDEEPH-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB COc1cc(NC(=O)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 12344887 WZKOTZGTNQQLKN-QHCPKHFHSA-N 497.548 4.177 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)Sc3nnc(N4CCOCC4)n3-c3ccccc3)n2)cc1F 12515089 DFHBMENSBBJPFS-MRXNPFEDSA-N 466.542 4.455 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(Cc2ccncc2)CC1 12533588 FNAYWDHCGLUIDC-VAWYXSNFSA-N 493.611 4.360 0 40 JIAB COc1ccc(NC(=O)c2ccccc2SCC(=O)Nc2ccc(OC)c(OC)c2)cn1 12606120 GODYXLBMCINUMD-UHFFFAOYSA-N 453.520 4.091 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Oc1ccccc1 12787717 GNBSYHRKUPQANR-NTCAYCPXSA-N 464.543 4.152 0 40 JIAB Cc1[nH]c(=O)sc1S(=O)(=O)N(C)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 12853690 LNWOUEZMNSJTQV-UHFFFAOYSA-N 489.022 4.131 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 12860225 CODYESSRBJAEBZ-UHFFFAOYSA-N 489.597 4.298 0 40 JIAB Cc1c(O)ccc2c(COC(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@H]4C)cc3)cc(=O)oc12 13030268 YVSRTECOWNRLGL-CALCHBBNSA-N 479.529 4.332 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)c1 13074341 QFPUIFJSQBLVSE-KRWDZBQOSA-N 470.522 4.427 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1Cl 13096673 NWHZDRVZDZMAQT-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB CCCCOc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501280 SXSZQDBBDYZXRW-UHFFFAOYSA-N 488.588 4.329 0 40 JIAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1cccc(C(F)(F)F)c1 13501859 DSEZZQVKFDBRCX-UHFFFAOYSA-N 470.517 4.219 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13507782 CKTWKQNDCLAKQZ-SANMLTNESA-N 489.572 4.241 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686316 LDHYWOQOCRXKLX-HXUWFJFHSA-N 466.003 4.053 0 40 JIAB CC[C@H](C(=O)NCCSCc1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13712420 BXHDQTLABGHBAQ-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB COC(=O)c1sc(NC(=S)Nc2ccc(Cn3nc(C)cc3C)cc2)c(C(=O)OC)c1C 13752729 ZYHYENPHNGDCME-UHFFFAOYSA-N 472.592 4.300 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cc(C2CC2)nn1-c1ccccc1 14138998 YUOGPMDFNJCXNI-UHFFFAOYSA-N 462.531 4.074 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 15003036 CAOOZODCLFICJD-UHFFFAOYSA-N 464.465 4.255 0 40 JIAB O=C1NC(=O)N(C2CCCC2)C(=O)/C1=C\c1cn(CCOc2ccccc2F)c2ccccc12 15230376 KYARCGBHCLQTBP-HKWRFOASSA-N 461.493 4.264 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCCCC2)o1 15860425 VMTRAQIQBVXMPN-QGZVFWFLSA-N 459.340 4.414 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 15922650 UNNRVNRIVDFVLY-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)[C@@H](C)OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 15980671 GVUINHCMGGGEIE-OWCLPIDISA-N 480.533 4.100 0 40 JIAB CC(C)n1nc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c2ccccc2c1=O 16003205 UHSMZDPWNSXFOK-UHFFFAOYSA-N 459.575 4.245 0 40 JIAB COc1ccccc1N([C@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Cl)c1 16046632 OXVBQXIWANLNFK-LLVKDONJSA-N 485.311 4.264 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 16740736 IKCIZOYHJXBSNQ-XPCGLTFESA-N 487.556 4.223 0 40 JIAB COCCNC(=S)N(CCc1c(C)[nH]c2ccccc12)Cc1cc(OC)c(OC)c(OC)c1 16977610 XXPGLNFLGSWXAR-UHFFFAOYSA-N 471.623 4.068 0 40 JIAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21)Nc1ccc(Cl)c(Cl)c1 18162375 YSXZXHGSMKLHOK-HZPDHXFCSA-N 487.130 4.232 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1Cl 20039792 OCVVUBXWUHOUQP-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 20492421 BJBLSFNKWBTCEL-VWLOTQADSA-N 461.543 4.433 0 40 JIAB COc1ccc(-n2cc(C(=O)OCc3ccc(N4CCCC4=O)cc3)c3ccccc3c2=O)cc1 21359928 FNDMSDLTFOOUGO-UHFFFAOYSA-N 468.509 4.483 0 40 JIAB O=C(Nc1ccc(N2CCCC2)nc1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 22389637 KGNDGRDRACKBTN-UHFFFAOYSA-N 462.575 4.076 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c1 22428086 DHXPQTKIJXOGRR-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 22521426 FFPKIUOXLMMEGO-QFIPXVFZSA-N 468.575 4.167 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 22536344 UNELBAWCPPUXEB-GOSISDBHSA-N 486.565 4.224 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc(CN2C(=O)CCC2=O)cc1 23054735 QSLLZTHZPBOERE-GFCCVEGCSA-N 465.731 4.158 0 40 JIAB CC(C)(CNC(=O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1)N1CCOCC1 23425905 RRQGBGFRXHRCOS-UHFFFAOYSA-N 450.608 4.323 0 40 JIAB O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23989942 CAIFSIKDZRWTBK-UHFFFAOYSA-N 478.478 4.311 0 40 JIAB O=c1[nH]c(CSc2nnc(CN3CCCC3)n2Cc2ccccc2)nc2ccc(Cl)cc12 26236643 NPYWAGSRJCPDTI-UHFFFAOYSA-N 466.998 4.104 0 40 JIAB Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)Nc1ccc(N2CCCCC2)c2ccncc12 30013315 NQZUDBHNXLKYPB-UHFFFAOYSA-N 464.591 4.227 0 40 JIAB Cc1csc(SCc2ccccc2C(=O)Nc2nc(C)c(SCC(N)=O)s2)n1 30708173 IIMKSGQZLPOICN-UHFFFAOYSA-N 450.636 4.338 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)c2cc1Cl 32842858 JYBWICBDLRNQQK-CQSZACIVSA-N 455.894 4.256 0 40 JIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 32895242 JJSDRMBNCBMOOX-UHFFFAOYSA-N 459.456 4.403 0 40 JIAB Cc1ccc(NC(=O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc1S(=O)(=O)N(C)C 32957902 CMFYNIVRIXAGJL-IBGZPJMESA-N 492.601 4.374 0 40 JIAB Cc1cc(N2CCCC2)ccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 33028192 AQMUZDHCZADUCD-DEOSSOPVSA-N 481.593 4.263 0 40 JIAB Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 40152797 JAAVKSSGBSDOBN-LJQANCHMSA-N 481.556 4.155 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ncnc3sccc23)cc1 44273011 FWKWYQKNKMZZCM-UHFFFAOYSA-N 452.561 4.154 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1 44791405 OISIMQQZTLBUMY-UHFFFAOYSA-N 480.961 4.174 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)c1 57425565 NUNSTDKLXNRUFG-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccc(C)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 57643022 KRUAFZRZOWPZBC-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1cc(F)ccc1NC(=O)c1ccccn1 59352726 TUFOKKHHNWVLSH-UHFFFAOYSA-N 457.465 4.097 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1CC(=O)NS(=O)(=O)c1cccc2ncccc12 69445491 JFEIYQNHANENGO-UHFFFAOYSA-N 488.491 4.104 0 40 JIAB CCc1ccc(NC(=O)c2nnc(CN(C)C[C@H]3CN(CC)c4ccccc4O3)s2)cc1 69899210 HNAMPLFCMJUVSP-IBGZPJMESA-N 451.596 4.072 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95947505 IVRDZZCTCOTSKW-KBXCAEBGSA-N 482.624 4.196 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1ccc2ccccc2c1 100820018 LIMRZYLDBXVTTK-CVDCTZTESA-N 499.592 4.062 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1cccc(OCC(=O)Nc2ccc(OC)cc2)c1 108005469 SFZFWJCWGCJAAA-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2cccc(Cl)c2)cc1 169171555 FYUQOMQOHXLFPA-UHFFFAOYSA-N 469.006 4.424 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223366832 OHDWWIPPOSJQTR-XNMGPUDCSA-N 458.558 4.131 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc2ccccc2c1 223608233 QNJAHLNWXBKGGL-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c1 224019331 LQBDBARTAXTWGD-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 224063176 NSILNTARDXKAOT-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1NC(=O)C(C)C 224538993 OAXRUYHTALKPRM-UHFFFAOYSA-N 475.680 4.467 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccccc1CN1CCCC1 224770121 RCHYDOPYCIWUMB-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OC)c(N4C(=O)CCC4=O)c3)ccc21 225132393 FMJKRISDUKRSLR-UHFFFAOYSA-N 477.542 4.277 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225145398 DEFLXIZBMAZWCI-ZDUSSCGKSA-N 468.000 4.091 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225486156 OSZNBRBQEBLROW-UHFFFAOYSA-N 475.767 4.281 0 40 JIAB CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)s1 225675285 FIESSBKRXVRSBX-UHFFFAOYSA-N 483.468 4.041 0 40 JIAB CN1CCN(C(=O)C2(Cc3ccccc3)CCOCC2)C[C@@H](Cc2cccc3cccnc23)C1 257235721 GZCGEVZQORFDOS-DEOSSOPVSA-N 457.618 4.207 0 40 JIAB Cc1c[nH]c(-c2cnc(CC3CCN(C(=O)c4ccnc(Cc5ccccc5)c4)CC3)cn2)n1 257321568 WCEXEWIDMJUAOA-UHFFFAOYSA-N 452.562 4.256 0 40 JIAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Br)ccc21 408575164 JSWKOEAMKSVMKR-UHFFFAOYSA-N 498.164 4.169 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(C)C)c(=O)n2[C@H]1c1ccc(C)cc1 408601433 JUTDWHSURWIIJW-GJFKPFFXSA-N 490.625 4.142 0 40 JIAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)CCCC2=O)cc1 408642478 DXQVBGFJQLGORC-CYBMUJFWSA-N 463.317 4.170 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(OC(=O)c2ccccc2)cc1 408645743 IAJSQALJDNUURY-IBGZPJMESA-N 477.900 4.338 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408645931 VDSSVRSWYVCYCU-ILWGZMRPSA-N 472.541 4.026 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408658565 LFVIKIOQZAHYDA-MFRYECHYSA-N 486.446 4.036 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1 408663526 PXMZGPPKTRVGKV-NRFANRHFSA-N 480.561 4.185 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@@H]12 408671172 YRLYVHZGSBTPBJ-AUJRIZCKSA-N 487.339 4.491 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1C 409347974 NZXVXZDYZKUOJK-UHFFFAOYSA-N 461.950 4.060 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)Cc3ccccc3)CCO2)ccc1Cl 585284305 HTQJJILTVOXGDQ-MHZLTWQESA-N 485.024 4.270 0 40 JIAB COc1ccc(NC(=O)N[C@@H]2CCCN(c3ncccn3)C2)cc1OCc1ccc2ccccc2n1 590341572 HKJKUDWXZNCJQE-OAQYLSRUSA-N 484.560 4.403 0 40 JIAB CSCC[C@H](N)C(=O)N1CCOCCOc2ccc(-c3cccnc3)cc2Cc2cccc(c2)C1 643560709 CORJMOATICSGJJ-SANMLTNESA-N 491.657 4.157 0 40 JIAB COCc1cccc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 643561504 PNLFVBUFGVOPDQ-MUUNZHRXSA-N 464.606 4.319 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)cc1 2037844541 WORVKUPQMJSHKB-LADGPHEKSA-N 484.618 4.365 0 40 JIAB CCN(CC)C(=O)CN1CCC[C@@]2(C[C@H](OCC(C)C)CN(Cc3ccc(Cl)cc3)C2=O)C1 2037873342 BOIATGMJHIKGKT-JYFHCDHNSA-N 478.077 4.064 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(C)cc2)n1CC 687324 WGMLQQVFSVVSPQ-UHFFFAOYSA-N 451.596 4.138 0 40 JIAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 800197 TTZDYEQXKMUPGR-HXUWFJFHSA-N 484.540 4.499 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc4c(c2)OCO4)C[C@H]3C(F)(F)F)cc1 866762 QDQVQXKCJRMEPV-XLIONFOSSA-N 474.439 4.211 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 884882 IKHNRAPNROFZNC-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913786 RSADWSLRYUMHPK-UHFFFAOYSA-N 496.610 4.466 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1C 923845 FAXBTOSTKFJWDL-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB C[C@](O)(CS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1388623 WIIKHIBPJPAOLR-INIZCTEOSA-N 456.269 4.176 0 40 JIAB Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 2113936 CSEAAUJNOOGRHL-UHFFFAOYSA-N 476.504 4.229 0 40 JIAB biogenic Cc1oc2cc3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1-c1ccccc1 2119549 KOOVZBOUJVHKMC-UHFFFAOYSA-N 458.514 4.089 0 40 JIAB biogenic Cc1ccccc1OCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1 2618560 QMUCJZRKYRNHIG-UHFFFAOYSA-N 459.593 4.391 0 40 JIAB Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)C2=O)cc1 2631022 MSRFNCDIAOEBLX-MHZLTWQESA-N 461.537 4.445 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)Nc2cc(C)on2)c2cccc(C(F)(F)F)c2)c1 2649660 JDEPAHNHCIFKBX-UHFFFAOYSA-N 467.469 4.453 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OCc4ccccc4)c(OC)c3)N2C1=O 2701058 YYINBVZKMFWTMH-RBBKRZOGSA-N 466.559 4.486 0 40 JIAB Cc1c(C(=O)OCC(=O)N(C)CC(=O)Nc2ccccc2Cl)oc2ccc(Br)cc12 3352151 DRUGWLAYKJPCKS-UHFFFAOYSA-N 493.741 4.411 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C 3372165 NWFYMCYMJAFANR-UHFFFAOYSA-N 451.548 4.078 0 40 JIAB COc1ccc2c(c1)c(CC(=O)OCC(=O)N1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 3449470 DVFBJUWLPJSOQM-UHFFFAOYSA-N 468.937 4.008 0 40 JIAB Cc1ccc(NC(=O)NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1 3468387 ALSNUFVXIIUVLR-UHFFFAOYSA-N 465.366 4.023 0 40 JIAB CSCC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(-c3ccccc3)cc2)C1 4258904 NWBANCYUEJFUHJ-PGRDOPGGSA-N 473.598 4.076 0 40 JIAB biogenic,in-vitro CC(C)(C)OC(=O)CN1C(=O)[C@H](Sc2nc(-c3ccccc3)n[nH]2)CCc2ccccc21 8672344 NOKIPECZFDXWDV-LJQANCHMSA-N 450.564 4.254 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)CC(=O)N3C)nnc1-c1cccnc1 8719485 RFPGBPVTMYTVQR-UHFFFAOYSA-N 455.543 4.132 0 40 JIAB O=C(NCCOc1ccccc1F)Nc1cccc(NC(=O)NCCOc2ccccc2F)c1 8721994 FMFBDOMQRXMNAB-UHFFFAOYSA-N 470.476 4.366 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 8778044 MIMYCQKNHUUJII-QHCPKHFHSA-N 451.567 4.152 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]n2)cc1C 8845334 SCSRTARMFMXSBW-UHFFFAOYSA-N 468.579 4.216 0 40 JIAB NC(=O)NC(=O)[C@H](Sc1nnc(Cc2cccs2)n1C1CCCCC1)c1ccccc1 8861257 JJOBQNSNAFFAGE-LJQANCHMSA-N 455.609 4.464 0 40 JIAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(Br)ccc1Cl 8921142 JZMQDUOVFHXRBM-QGZVFWFLSA-N 482.758 4.422 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(O)cc3s2)cc1Br 8921254 DMJCQPIOWCQLOM-UHFFFAOYSA-N 452.355 4.290 0 40 JIAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCN(c2ccc(F)cc2)CC1 8993631 VBVUAIHHEZHMDN-UHFFFAOYSA-N 458.489 4.327 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)Nc1ccccc1F 8994009 OUOOPBPNCSQLIQ-IBGZPJMESA-N 487.578 4.240 0 40 JIAB Cn1cc([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21 9192401 ZOYAUPCZDMLHEG-MUUNZHRXSA-N 464.569 4.072 0 40 JIAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 9198169 XCQJPFYZGUWPNJ-HNNXBMFYSA-N 470.938 4.198 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 9345223 UFYYXMOISBUMNI-PLXFJCCSSA-N 488.540 4.326 0 40 JIAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 9409026 RJCGXKFTUXUACX-VWLOTQADSA-N 465.550 4.407 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O 9412029 LHCFEZOENXBJAF-QHCPKHFHSA-N 455.967 4.370 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 9417248 XMDWALIQRZEFHM-VWLOTQADSA-N 493.610 4.300 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1OC 9663507 IAINVENHEBDKIS-OAHLLOKOSA-N 493.372 4.007 0 40 JIAB CC(=O)c1sc2nc(CSc3nnc(Cc4cccs4)n3C3CC3)[nH]c(=O)c2c1C 9788936 FGPNQZFUUDFBTM-UHFFFAOYSA-N 457.606 4.367 0 40 JIAB COc1ccc(C)cc1Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12 9971144 FLXDNYBYZJFTFL-UHFFFAOYSA-N 451.533 4.232 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974415 QABONOXYVJODMC-LBPRGKRZSA-N 475.767 4.281 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 10542391 KGMLCMHGBKUCSB-UHFFFAOYSA-N 473.982 4.423 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2nsc3ccccc23)CC1 12390081 ORPGDCSICPJXRK-IBGZPJMESA-N 471.380 4.488 0 40 JIAB C[C@H](OC(=O)NC(=O)c1ccc(Cl)cc1)[C@@H](C)OC(=O)NC(=O)c1ccc(Cl)cc1 12414143 HBJFQHPGNSYLFC-TXEJJXNPSA-N 453.278 4.203 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cn1nc(Nc2cccc(OC)c2)sc1=S 12534753 QQHFIOMLZULXQF-UHFFFAOYSA-N 487.607 4.116 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2[C@H](C)N2CCCCC2)cc1 12554130 OUQUDTLREPNCEW-INIZCTEOSA-N 482.635 4.185 0 40 JIAB CCCCN(Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S)[C@@H]1CCS(=O)(=O)C1 12908022 XKFIUJFCLAOPKO-LJQANCHMSA-N 450.674 4.162 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2ncc(Cc3ccccc3Br)s2)cc1 13007308 CGKQYVFVFJHZLS-UHFFFAOYSA-N 451.367 4.152 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13029431 JQLVMTJFEXSCRV-SANMLTNESA-N 471.561 4.162 0 40 JIAB Cc1c(O)ccc2c(COC(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)cc(=O)oc12 13030263 YVSRTECOWNRLGL-IAGOWNOFSA-N 479.529 4.332 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccc([C@H](C)CC)cc3)CC2)cc1 13062885 VOCPKUBBWCIHON-UXHICEINSA-N 457.640 4.096 0 40 JIAB Cc1cccc(C)c1-n1nnnc1S[C@@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 13118045 UQDHYVCAWHNIJA-GOSISDBHSA-N 455.971 4.246 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 13578770 UYKQYNBHNDYMFD-DQLDELGASA-N 450.560 4.362 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CCCC2 13715677 CREUEIPGQIWCPF-QGZVFWFLSA-N 482.599 4.126 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CSc2nnc(-c3ccccc3)c3ccccc23)C1=O 14015026 DVJYTMDPRGWDCU-HHHXNRCGSA-N 497.580 4.277 0 40 JIAB COc1cc2ccccc2cc1C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 15898253 KGJQAZLOBXRTOW-UHFFFAOYSA-N 454.548 4.284 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 15951328 MIQRRVAJXSQNSH-HZPDHXFCSA-N 484.574 4.029 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Br)cc1 16085204 ZXHJMKTWXDZLDG-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)C1=O 16694911 VSYPVGJRFHLDFQ-XMMPIXPASA-N 463.563 4.124 0 40 JIAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)c(OC)c1 16844496 NJAXBVIJIATNJP-UHFFFAOYSA-N 458.565 4.474 0 40 JIAB CC(=O)NC(NNC(NC(C)=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 19167270 NVBCNMZCXFKLHR-UHFFFAOYSA-N 478.596 4.155 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19221974 XMAQRGZIZIEXME-MHZLTWQESA-N 497.647 4.235 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 19934278 NQAGANIFYXEBJE-QHCPKHFHSA-N 498.601 4.175 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 19937963 OHGNGVNMTZFTMW-RUZDIDTESA-N 464.587 4.474 0 40 JIAB O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1cccc(Cl)c1)CCCC4 20325788 VPPMYKLTMKTZKF-UHFFFAOYSA-N 452.967 4.364 0 40 JIAB CC[C@H](Sc1nc(Nc2cc(OC)cc(OC)c2)c2ccccc2n1)C(=O)NCCCOC 20646064 ZMSQQRUKRYWLNR-NRFANRHFSA-N 470.595 4.414 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 20802570 DSJKFMZWPKZIDY-OALUTQOASA-N 462.333 4.105 0 40 JIAB CCCN(CC1CC1)C(=O)COC(=O)/C=C/c1ccc(OCc2c(C)noc2C)c(OC)c1 21234737 QYAHRXMQRNEXBK-PKNBQFBNSA-N 456.539 4.084 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)cc1OC 21547063 XCHRRNOLEVRUJN-UHFFFAOYSA-N 482.602 4.319 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 22428137 KNEVKWZSIUMDMA-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2cc(Cl)cc3c2OCOC3)CC1 25413546 OOSZYFYBGZFBJQ-UHFFFAOYSA-N 477.797 4.020 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1SCC(=O)NC1CC1 25780429 PYJCQMHVEYHZSP-AWEZNQCLSA-N 476.982 4.212 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)N[C@H](c3ccccc3)c3ccc(OC(F)F)cc3)ccc21 28294189 UAKVWDFHHAOWSC-JOCHJYFZSA-N 472.513 4.130 0 40 JIAB Cc1ccc(NC(=O)COc2c(I)cc(Cl)c3cccnc23)nc1 32721961 WODIDXPMWOKEFL-UHFFFAOYSA-N 453.667 4.214 0 40 JIAB O=C(Nc1nc2ccccc2nc1N1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 32871782 GLQCQYDGZMBAKE-UHFFFAOYSA-N 463.969 4.374 0 40 JIAB COc1c(Br)cc(Cl)cc1S(=O)(=O)N(C)Cc1c(C)nc2sc(C)cn12 32927546 QUQGNFWDXWLFGM-UHFFFAOYSA-N 478.821 4.258 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4ccc(OC)cc4OC)cs3)n2)cc1 32945216 SIQPSZIEFMPUOG-UHFFFAOYSA-N 483.575 4.352 0 40 JIAB CCCN(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)S(=O)(=O)c1ccc(Cl)cc1 32957801 UKJURYCRAFLVCN-UHFFFAOYSA-N 460.987 4.182 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)[C@H]1COc2ccccc2O1 33936839 JPZQIADQJGAULG-KWOQKUFVSA-N 484.618 4.086 0 40 JIAB COc1ccc(NC(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 35682962 YLZZALVRVQAIED-IBGZPJMESA-N 476.558 4.027 0 40 JIAB COc1cccc(NC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)c1 35682987 ASKVICVEPQDQOZ-MRXNPFEDSA-N 482.587 4.089 0 40 JIAB C[C@@H](NC(=O)Cn1cc(C=O)c2cc(Br)ccc21)c1ccc2c(c1)OCCCO2 39745672 PDCQJEOSIWYETR-CQSZACIVSA-N 457.324 4.255 0 40 JIAB Cc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3ccc(C)cc3)ncc2Cl)cc1 41155476 ZWTWRWGQULZUDZ-UHFFFAOYSA-N 469.010 4.475 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 49006638 NSCOPCJTWDXKMQ-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc3ccsc3c2=O)c1 67209426 WCDHMOYXVYZJRJ-UHFFFAOYSA-N 494.617 4.336 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1ccc(C(F)(F)F)cc1 67217939 CIFVPKKIVDMNIE-UHFFFAOYSA-N 463.412 4.011 0 40 JIAB COc1ccc(CCNC(=O)C2(Nc3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)cc1 70012144 DFHAYUMLIVTJAF-UHFFFAOYSA-N 453.583 4.236 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 100894347 HUIYPMWXPZQSQU-ZRBLBEILSA-N 464.905 4.408 0 40 JIAB COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102346776 VJJOROKROUTNLW-SDADXPQNSA-N 470.330 4.325 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)o2)cc1 103212199 KZLUMMBAIZJELT-LVCYWYKZSA-N 478.448 4.315 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1 223775568 XNYWMPMMNIKAKZ-SANMLTNESA-N 460.574 4.159 0 40 JIAB Cc1ccccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223911947 CDGABSAPGWSAQH-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1 223926829 TUWIBTIHJNOFOV-KAYWLYCHSA-N 496.640 4.340 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223971476 JTTIHBVAEDMTLB-BJKOFHAPSA-N 463.607 4.282 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)c1 224508591 JZARHFMRLJTMOF-XMMPIXPASA-N 466.559 4.045 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCCN1CCOCC1 224598842 LTILKWMNYIVAHH-CLJLJLNGSA-N 491.661 4.105 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1C 224802391 NUUGGXRIYPOMMM-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1ccc(CNC(=O)CCCN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1OC 224913566 GLGWJMQFJQOEII-UHFFFAOYSA-N 498.601 4.359 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)ccc21 225088925 FPTBSVQYNSBYOH-UHFFFAOYSA-N 467.572 4.160 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccc(F)cc2)cc1 225112986 UIQMJDKQFTZCHD-UHFFFAOYSA-N 496.611 4.020 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-n1cnnc1 225338372 QVAXRTMVYAOGIZ-BJKOFHAPSA-N 473.606 4.367 0 40 JIAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC(C)CC4)cc3)CCOCC2)cc1 225584207 GDPPIQHEFJJUKF-UHFFFAOYSA-N 452.595 4.493 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(OC)cc2)C2CCCCC2)cc1 226064203 MNKHQEWZPIUMNM-UHFFFAOYSA-N 460.596 4.080 0 40 JIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)ccc1O 227171097 REJHMWRCQZDIQV-OLLUBJOZSA-N 455.551 4.317 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CCC[C@H]3O[C@H]4c5ccc(O)cc5OC(C)(C)[C@@H]4C[C@H]32)cc1 257227616 FQDSJASNYCOJAS-FCBCXNLDSA-N 464.562 4.315 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN2CCCC2)CC[C@@H]1Oc1cccc(Cl)c1 257239358 HOYHGJVVLGSDPM-DHLKQENFSA-N 484.040 4.080 0 40 JIAB COc1cccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)c1 257257498 KPWMMXKZAJHTHG-MUUNZHRXSA-N 477.532 4.427 0 40 JIAB O=C(CN1CC[C@@H](O)[C@@]2(CCCN2CCc2ccccc2)C1)N(c1ccccc1)c1ccccc1 257263423 LPWKORPIKLSMLW-PQHLKRTFSA-N 469.629 4.495 0 40 JIAB Cc1cc(-c2cnc(C(C)(C)C)nc2C2CCN(Cc3ccc(CNC(=N)N)cc3)CC2)on1 257277316 NXLTWECBHAMFGV-UHFFFAOYSA-N 461.614 4.100 0 40 JIAB Cc1cccc(Cc2cncc([C@@H]3CCCN3C(=O)c3cc(C)nc(N4CCCCC4)n3)n2)c1 257311801 ULAZHLUZXACTJQ-VWLOTQADSA-N 456.594 4.442 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)Cc2ccccc2)C1)N1CCCCC1 257327514 XBQHLJQFXFWMLW-AREMUKBSSA-N 470.635 4.080 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccccc1Oc1cccc(F)c1 257329982 XMGJUBSVJMPBPU-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(C)cc2)cc1OC 260841276 LHYZHERSTHTWBM-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CCOc1cc(CN(C(=O)c2ccccc2)c2ccc(N3CCOCC3)c(C(=O)O)c2)ccc1OC 408569805 XZAJEUYJHALXJF-UHFFFAOYSA-N 490.556 4.476 0 40 JIAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408611830 WVQMEKAGDHVJPG-UHFFFAOYSA-N 465.724 4.203 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3)C2)cc1Cl 408621060 KWTOLKJZFPMOLT-INIZCTEOSA-N 471.406 4.109 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3C)C(=O)[C@H]2C1 408638367 BZYFNOPFNXYEFL-WTNAPCKOSA-N 492.959 4.453 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408666215 PBCLKMVPBYFDCI-FCEUIQTBSA-N 472.541 4.026 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(=O)N1CCCCCC1 408693308 NLZYGYKBANLJNC-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCCCCC1 408693487 XBUKVJGXRBZZME-UHFFFAOYSA-N 487.622 4.041 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409131348 VNNPAMVDHCKULZ-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 409148887 TWKCAARUQNQOBX-AWEZNQCLSA-N 465.333 4.315 0 40 JIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409153492 LFCVKUSGHWVCQX-ANKPHQHTSA-N 454.504 4.268 0 40 JIAB Cc1cc(I)ccc1NC(=O)Cn1nc(COc2ccccc2)oc1=S 409160468 QBOSQPKXORAJBR-UHFFFAOYSA-N 481.315 4.336 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 409330078 KEPFGJWVTCJGNU-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C 409351922 XPHJTJMZRDOKLV-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCCC1=CCCCC1 409355129 JCPJMDDCRPAIGM-UHFFFAOYSA-N 455.020 4.337 0 40 JIAB COc1cccc(CN2C[C@@H]3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)[C@@H]3C2)c1 514290213 VVQHRYNLKLWMGF-NOZRDPDXSA-N 450.485 4.358 0 40 JIAB biogenic,in-vitro CNC(=O)COc1ccc(NC(=O)N2CCN([C@@H](c3ccccc3)c3ccccc3Cl)CC2)cc1 517892728 QKGXAYDOYLQEIZ-SANMLTNESA-N 493.007 4.404 0 40 JIAB CC1CCN(CC(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)CC1 643559412 VMEOSQMCPUNDDK-AREMUKBSSA-N 476.061 4.363 0 40 JIAB COc1ccc([C@H](O)CN(C(=O)Nc2cc(SC)ncn2)[C@H](C)Cc2ccccc2)cc1 1663559229 JOPIDUBAUFHAOF-DYESRHJHSA-N 452.580 4.406 0 40 JIAB Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5cccc(C)c5C)CC4)cc3C2=O)cc1 644568 IJWCFCRHSUSACY-UHFFFAOYSA-N 453.542 4.375 0 40 JIAB aggregator COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 970908 OEHSNJDJCMUDHQ-PNZYDNNZSA-N 485.609 4.321 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 2291492 CKJXBBXERDCGPD-UHFFFAOYSA-N 481.556 4.357 0 40 JIAB CCc1c(C)sc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c1C(=O)OC(C)C 2746969 GQNWOSCIPCXCDC-UHFFFAOYSA-N 479.407 4.391 0 40 JIAB O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cccc(I)c1 3283554 OVLWMSHGHZHPCI-UHFFFAOYSA-N 463.193 4.034 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)N[C@@H](C)C(C)C)n3N)c3ccccc3n2)cc1 3314656 CPTZXOUPLCAFQO-KRWDZBQOSA-N 460.607 4.435 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1 3411146 OLPFGCVSORUDCT-UHFFFAOYSA-N 492.573 4.191 0 40 JIAB aggregator O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1c(F)cc(F)cc1Br 3452746 HUZXRCWHGXPRPQ-UHFFFAOYSA-N 471.279 4.051 0 40 JIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 3464372 MWVXISRLNIAONA-SANMLTNESA-N 461.949 4.403 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(Cc3ccc(OC)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 8603890 URMCPMPRXBRUQT-UHFFFAOYSA-N 493.581 4.471 0 40 JIAB Cc1csc2nc(COC(=O)c3cccc(NC(=O)COc4ccccc4Cl)c3)cc(=O)n12 8606979 HKYOEWPCMWNMSM-UHFFFAOYSA-N 483.933 4.092 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccc2c(c1)OCO2 8861871 UZOQWTLHKVLXQB-CQSZACIVSA-N 461.547 4.460 0 40 JIAB C[C@@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)NC(c1ccccc1)c1ccccc1 8896034 VYDXHNSDLNZXKQ-QGZVFWFLSA-N 495.626 4.465 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)Nc4ccc5c(c4)OCCO5)ccc3c2=O)cc1 8990667 RPFJNSWZUPRYBL-UHFFFAOYSA-N 459.454 4.257 0 40 JIAB biogenic COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1 9236230 VNDDOHGLVCQKSK-NHCUHLMSSA-N 489.532 4.269 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)c1 9275103 BDMMJOPXBVRGSS-KRWDZBQOSA-N 454.552 4.169 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@@H]2C)cc1S(=O)(=O)N1CCCCC1 9336704 HZTBKZXVRYPOGP-LKUPDRCFSA-N 460.621 4.090 0 40 JIAB COc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc32)(c2ccccc2)CC1 9549947 FSHBHKDYGFFCAH-UHFFFAOYSA-N 476.598 4.007 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(Cc4ccccc4)n3C)[C@@H](c3ccco3)C2)cc1 9604349 MWPYQRWRYXPYDK-JOCHJYFZSA-N 487.585 4.478 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccoc2C)n1C 9643392 ZUBFPLOIYBZYQJ-UHFFFAOYSA-N 458.569 4.026 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccnc2Cl)ccc1C 9665425 ZBNYVAAMZYZVLI-UHFFFAOYSA-N 487.965 4.054 0 40 JIAB O=C(CCNS(=O)(=O)c1cccs1)Nc1ccc(Cc2nc3ccccc3s2)cc1 9766485 RAFVMQMQXONFAA-UHFFFAOYSA-N 457.602 4.256 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)cc1Cl 9938048 ZTUAFIBCTLBXBT-UHFFFAOYSA-N 461.971 4.454 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 9963734 NJDKNLLVLQPLPZ-DTQAZKPQSA-N 469.541 4.191 0 40 JIAB COc1cccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)c1 9969947 KHTGEFZHESQVAL-UHFFFAOYSA-N 479.949 4.384 0 40 JIAB Cc1ccc(NC(=O)c2ccc(=O)n(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)cc1 10325361 KNSNVBHLVJTNSA-UHFFFAOYSA-N 498.383 4.480 0 40 JIAB C[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2n1C(F)F 10639703 XOFQVEVYMQWGJH-MRXNPFEDSA-N 476.549 4.140 0 40 JIAB COc1cccc(N(C(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c2nc3ccccc3s2)c1 12529774 IYQKWKLWGFNQSI-SNRMKQJTSA-N 461.543 4.309 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)cc2)c1C 12552450 HZXQVSNAXDCSRR-UHFFFAOYSA-N 466.559 4.148 0 40 JIAB CC(C)CN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12564574 HFZBOBPRCPKAPD-NRFANRHFSA-N 492.617 4.451 0 40 JIAB COc1ccc(CN(C)CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1F 12588466 UDHAHVKQFDZYLB-UHFFFAOYSA-N 476.596 4.227 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Sc2nc(-c3ccncc3)nc3ccccc23)nc1 12588978 JQINNMPBMIGKNI-UHFFFAOYSA-N 451.577 4.269 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)cc2)cs1 12621522 MQUUCZMDDAXEET-UHFFFAOYSA-N 476.023 4.185 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2ccccc2C(F)(F)F)c1 12630797 HNKNZHSABDWHOL-UHFFFAOYSA-N 494.557 4.324 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 12707294 REPFZXOVEUQSAN-UHFFFAOYSA-N 466.582 4.311 0 40 JIAB COCCCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 12752079 UPHXLLLUICXKNP-UHFFFAOYSA-N 499.079 4.203 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 12756282 VTOSNUNFKPDSJW-UHFFFAOYSA-N 499.898 4.386 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)OCCO2 12782864 KHPXPOQKYFNQSN-LJQANCHMSA-N 460.581 4.120 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N[C@@H]2CCCc3[nH]c(=O)ccc32)cc1 12787750 DFCVOBPGEAQBCG-RSXGOPAZSA-N 498.583 4.035 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12797865 WGYAOFSPCPMTQZ-UHFFFAOYSA-N 456.930 4.274 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)CC(c1ccccc1)c1ccccc1 12891568 JOZQGTAEIGRSPL-QHCPKHFHSA-N 465.619 4.040 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12 13086593 MKQARMVBNUWVEM-IAGOWNOFSA-N 453.612 4.431 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 13099843 CSBVNVSCDSRATE-DEOSSOPVSA-N 493.976 4.220 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@H](c2ccccc2F)c2nnnn2Cc2ccco2)CC1 13505104 USSBFUDLLADICF-HSZRJFAPSA-N 466.948 4.327 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)no1 13505667 CIYRJEJYIFDGKT-RUZDIDTESA-N 496.539 4.263 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506620 KWBRXMSUGOHLKJ-VWLOTQADSA-N 477.561 4.307 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 13748809 BNUONGUHYKVMOH-MRXNPFEDSA-N 462.782 4.242 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)c2ccc(Cl)s2)cc1S(=O)(=O)N1CCCC1 14111649 KBPRYWVAUMQCBA-UHFFFAOYSA-N 471.000 4.186 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCC(=O)c2ccc(I)cc2)c1 14202046 LXRRBVTXRBKLMY-CYBMUJFWSA-N 467.303 4.149 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)c1C 14909767 ACWWWZYMLYCXIU-HXUWFJFHSA-N 456.652 4.458 0 40 JIAB O=C(COC(=O)c1ccc(Cn2nnc3ccccc32)cc1)c1ccc(Br)cc1 18659153 IYJGQTLPHASBEI-UHFFFAOYSA-N 450.292 4.282 0 40 JIAB CC(C)CCC[C@@H](C)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 18956688 HBDUAEGTSIIHOQ-QGZVFWFLSA-N 467.657 4.426 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 20022452 RHMPTORLVNBUIL-KRWDZBQOSA-N 472.538 4.200 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 20079948 HHJHSHUREMVEFP-AREMUKBSSA-N 499.663 4.184 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCCC1 21141108 BXEVEDWMGUCNKE-UHFFFAOYSA-N 485.587 4.046 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)[C@@H](C)Oc3ccc(C)cc3)cc(=O)n21 21797392 VEZXYEPIGDAPRU-GOSISDBHSA-N 477.590 4.308 0 40 JIAB Cc1cccc2c(=O)n(CC(=O)Nc3ccc(NC(=O)c4ccco4)cc3C(F)(F)F)cnc12 22182280 YNODIJQMWIHFHG-UHFFFAOYSA-N 470.407 4.208 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3nc(-c4ccccc4)no3)C(C)(C)C)C2)cc1 22255602 DCMITHBLWTYHJO-NRFANRHFSA-N 496.633 4.273 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=O)/C=C/c2cc(Br)ccc2OC)cc1 22569737 ZKALLRFOTFYKCB-NYYWCZLTSA-N 462.369 4.333 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(OCC)cc23)CC1 22574282 BOBIAFCFHUFJEZ-UHFFFAOYSA-N 468.575 4.246 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697662 YEGJMYNMKDWJKF-VWLOTQADSA-N 485.987 4.213 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)cc1 22800107 OVFHJLPHMOOVDM-UHFFFAOYSA-N 491.661 4.006 0 40 JIAB CC(=O)Nc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1 23126801 OGJXRAAIRWXEQV-UHFFFAOYSA-N 452.923 4.376 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(Cc2nc(-c3ccco3)cs2)CC1 23137254 BEAXSLCPTIRZKD-UHFFFAOYSA-N 452.363 4.433 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(Cl)cc4)c(=O)c3c2)cc1C 23144020 OBQWBTXPGQEETP-UHFFFAOYSA-N 469.950 4.465 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1 23921290 ASJNBIQAVFJYEM-SFHVURJKSA-N 492.674 4.491 0 40 JIAB CCCc1ccc(NC(=O)CSc2nnc(CN3CCCCCC3=O)n2-c2cccnc2)cc1 24842942 BBFDTSGCMDDQEF-UHFFFAOYSA-N 478.622 4.248 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 30870781 WQOVJCLDHOVVHO-HXUWFJFHSA-N 452.576 4.217 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)Nc4sc5c(c4C(N)=O)CC[C@@H](C)C5)CC3)c2c1C 32727187 NLRXFTTWTSZSEL-GFCCVEGCSA-N 483.663 4.448 0 40 JIAB Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1C 32996130 FHNCNASLDGJBTH-UHFFFAOYSA-N 474.590 4.097 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)C2CCCCC2)cc1Cl 33407596 XNKYAJZTBJHYAE-UHFFFAOYSA-N 465.015 4.031 0 40 JIAB CN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCO3)C(c1ccc(Cl)cc1)=N2 35373013 WQFAORZBMLQLLW-UHFFFAOYSA-N 470.982 4.064 0 40 JIAB O=C(NCCCOCc1ccco1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 40017840 UNZWUNCHZCRYNO-UHFFFAOYSA-N 493.379 4.180 0 40 JIAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3cccc(Cl)c3)nc12)Nc1ccc2c(c1)OCO2 40485223 AIRHFSHIAYDQMU-UHFFFAOYSA-N 472.888 4.337 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089796 FHFQBBGIIOPHNF-QGZVFWFLSA-N 495.967 4.419 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1 44792508 YPKJUQCAZLJWKF-UHFFFAOYSA-N 470.616 4.107 0 40 JIAB Cc1ccc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1C 44874525 HGHGEZHTOVXSRB-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc(CN2C(=O)CSC2=O)cc1 62579885 ZLQWZSXISMXWQK-UHFFFAOYSA-N 473.558 4.266 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1Cl 67218432 HPDAFBPXNYDSOI-UHFFFAOYSA-N 499.976 4.140 0 40 JIAB Cc1cc(=O)c(C(=O)NCc2ccnc(OCc3ccccc3)c2)nn1-c1cccc(C(F)(F)F)c1 69615661 WJFYSFBOMJVBBY-UHFFFAOYSA-N 494.473 4.464 0 40 JIAB CCCc1c(OC)c2c(c(OC)c1[C@H]1NC(=O)c3sc4nc(C)cc(COC)c4c3N1)OCO2 78549423 BGYXTODQUSOMTP-JOCHJYFZSA-N 485.562 4.304 0 40 JIAB CCc1nnsc1C(=O)OCC(=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96889540 HHZHBZRMFJUNJB-VAJHIADMSA-N 466.519 4.267 0 40 JIAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)NC2CCCC2)c2ccccc12 100335400 FMBJGNCZRKJDAR-HAHDFKILSA-N 458.587 4.305 0 40 JIAB CCOc1cc(C(=O)/N=c2\sc3cc(OC)ccc3n2CCOC)cc(OCC)c1OCC 100873184 NDFWYTFKNALILE-IZHYLOQSSA-N 474.579 4.295 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 222690937 BMIIQFNRRGSQAY-QHCPKHFHSA-N 499.380 4.353 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccc(C)c(Cl)c2)cc1 223607217 SSVRYZQOHRBRTD-UHFFFAOYSA-N 487.021 4.485 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223663207 OWDFATIGVJIOIX-LEWJYISDSA-N 485.407 4.170 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224013398 NXOXXYMUULMKBT-AWEZNQCLSA-N 458.967 4.394 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 224543488 PKKXDKLWBWAYEZ-OAQYLSRUSA-N 477.399 4.088 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccccc2)cc1 224762003 IHPXNAKXYPSOHX-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)S(C)(=O)=O 225579135 JJCZSTIXAAQQIH-UHFFFAOYSA-N 492.641 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2cccc(Cl)c2)cc1 226029421 KEUFDERREUVMFY-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)cc1 257246654 IVDBWRBBOWESDM-GDLZYMKVSA-N 491.559 4.469 0 40 JIAB CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(Cc4ccccc4C(=O)O)CC[C@@H]3O[C@H]21 257274097 NJNSNEKNFONTGN-OAFYVUHTSA-N 494.632 4.465 0 40 JIAB Cc1c[nH]c(-c2cncc([C@@H]3CCCN(C(=O)c4ccnc(Cc5cccc(F)c5)c4)C3)n2)n1 257278684 ODFBIFJEUMOOKI-HXUWFJFHSA-N 456.525 4.320 0 40 JIAB NC(=O)c1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(c3ccccc3)CCCCC2)c1 257336785 YQALXWMDTDALSZ-QHCPKHFHSA-N 469.589 4.390 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(C(F)F)cc1 408544397 HYOPFJUIUXXQKH-UHFFFAOYSA-N 493.967 4.421 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1F 408592879 OYPMMSLZPMGNTM-UHFFFAOYSA-N 458.486 4.042 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccc(Cl)c(Cl)c1 408626414 YSTVEQNJLMWKSN-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC 409209140 HHZSOUDXSJZDCN-SGPNVBEDSA-N 475.904 4.196 0 40 JIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409354837 BMCFWTWGYURJTE-FEMWLQECSA-N 450.560 4.485 0 40 JIAB O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524730370 GWZOEXPZAVHQRR-GOSISDBHSA-N 477.472 4.478 0 40 JIAB biogenic Cc1cc(Nc2ncc(C)s2)nc(C2CCN(CC(=O)Nc3c(F)cccc3F)CC2)n1 585263603 TUBGFQPZAOUWKU-UHFFFAOYSA-N 458.538 4.390 0 40 JIAB CC(=O)N1CCCCCCCN(C(=O)c2cccc(CN3CCCC3=O)c2)Cc2ccc(CO)cc21 643562170 GIEKEXMDVLIZPY-UHFFFAOYSA-N 491.632 4.261 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)NCc3ccncc3)cc2Cc2cccc(c2)C1 643580526 NXMICXSNLJMQGT-UHFFFAOYSA-N 473.617 4.469 0 40 JIAB CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1)OCC3 1889082701 IHAIYOGELMKVIP-ONOMSOESSA-N 473.617 4.463 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@@H]2CCCO2)cc1 891273 QBLLPRNGNDJISM-NRFANRHFSA-N 495.601 4.076 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 901635 JCEDDOUBSLHBLZ-AREMUKBSSA-N 485.544 4.060 0 40 JIAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)cc1OC 1362941 GNMPBHTWUUBOLC-HNNXBMFYSA-N 497.495 4.341 0 40 JIAB Cc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)cc3)nc(-c3ccccc3)n2)cc1 1402052 OSEFIUALFQAERE-UHFFFAOYSA-N 464.568 4.426 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3OC)c3nc4ccccc4nc32)cc1 2277799 HXKBOEFGROPREZ-UHFFFAOYSA-N 467.529 4.146 0 40 JIAB COc1ccc(OC)c(/C=N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc([N+](=O)[O-])cc3)CC2)c1 3208620 GZNZYRVYXBJXEL-OWNHYDLPSA-N 476.533 4.480 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1 3373656 VNSPWPBMQZBJKK-UHFFFAOYSA-N 459.959 4.000 0 40 JIAB O=C(OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)[C@H]1COc2ccccc2O1 3376862 CJRJXMNGWWOWCU-QGZVFWFLSA-N 454.891 4.188 0 40 JIAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1 3390477 ACYUYBHBOBRJRJ-UHFFFAOYSA-N 486.933 4.139 0 40 JIAB COc1ccccc1/C=C(/C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 3515096 NSNITFZKODJDRY-GNFOSXPUSA-N 459.498 4.213 0 40 JIAB CC(=O)c1sc2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C 3533913 QKMGWESBPHZGCV-CYBMUJFWSA-N 487.632 4.287 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 3655728 VBRRCUOAGKTSNK-LJQANCHMSA-N 476.510 4.498 0 40 JIAB CCOc1ccc(CN([C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 6600873 KSQHHLSQJZVSDV-YADARESESA-N 494.679 4.105 0 40 JIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCC(=O)N1CCCC1 8721495 QBQWTJTUXVAUKK-SANMLTNESA-N 457.530 4.468 0 40 JIAB COc1cc2c(cc1OC)C1=CC(C(F)F)=CC(=C3C=C([N+](=O)[O-])C=CC3=O)N1C(C)(C)C2 8755144 ADDHJFVNSLKQIP-UHFFFAOYSA-N 456.445 4.440 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2cn3ccccc3n2)cc1OC 8778701 BLNPGFGBRUVRGM-UHFFFAOYSA-N 476.558 4.012 0 40 JIAB CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1cc(C)ccn1)c1ccc(F)c(Cl)c1 8995340 ULIJCAYBKGRSON-UHFFFAOYSA-N 462.953 4.239 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1cccc2ccccc12 9011520 XUZGKPRWKKNRMO-UHFFFAOYSA-N 454.438 4.025 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)c3c[nH]c4ccccc34)[nH]c(=O)c2c1C 9120119 WRIVLQMWFDPKLD-CYBMUJFWSA-N 455.561 4.131 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Cl)c(Cl)c1 9235506 PMQUAOQVMVAXLU-VIZOYTHASA-N 451.287 4.367 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2ccc(C)cc2)cc1 9245699 YBBQJTASZIZDJZ-DEOSSOPVSA-N 484.585 4.449 0 40 JIAB COc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccccc2)cc1 9295145 ZDFDLERCCBPNSF-XZOQPEGZSA-N 473.558 4.264 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 9487517 NHWCAZUGCMZDKB-OAQYLSRUSA-N 462.458 4.173 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5cc(C)n[nH]5)n4N)cc3)sc2c1 9541630 PHWXDLHSDPHKNL-UHFFFAOYSA-N 476.591 4.006 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2ncnc3sc4c(c23)CCC4)c(=O)n(-c2ccccc2)n1C 9583325 WVVVULXOVPYKTB-AWEZNQCLSA-N 465.604 4.097 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NC(=O)Nc1ccc2c(c1)OCCO2 9585550 RMGOKROAWKMACM-UHFFFAOYSA-N 493.570 4.207 0 40 JIAB COc1ccc(CN(C)[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c(OC)c1OC 9647373 RVTZOLSIXLFTFZ-KGLIPLIRSA-N 457.596 4.328 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9647851 IZFRBDBJNGFCRN-HSZRJFAPSA-N 478.570 4.456 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 9670819 VEZMTDZSAIYTLK-UHFFFAOYSA-N 479.993 4.442 0 40 JIAB CCOc1ccc(-c2nc(-c3ccccc3)c(SCC(=O)NCCCOC)[nH]2)cc1OC 9674156 HLKSVYCAOITNDD-UHFFFAOYSA-N 455.580 4.396 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2OCC(=O)N2CCCC2)cc1 9779713 LQBSWYHETKDPFP-AREMUKBSSA-N 457.530 4.468 0 40 JIAB COc1cc2nc(NCCCN(C)Cc3ccccc3)n3nc(-c4cccnc4)nc3c2cc1OC 9831161 BPXVNRLPFRHPFZ-UHFFFAOYSA-N 483.576 4.291 0 40 JIAB Cn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1-c1ccncc1 9865380 AROWHURDJKDRPO-UHFFFAOYSA-N 479.587 4.035 0 40 JIAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc(Br)c1OC 9907726 ZZCMDLNRZUMZIF-UHFFFAOYSA-N 479.371 4.092 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)c(C)c2)cc1 9973927 ISPSLSYUBPRVRT-ZEQRLZLVSA-N 489.524 4.395 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c1C 10058310 VOFMTRXXMUYUSR-UHFFFAOYSA-N 465.579 4.213 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c1 10112224 XAPMZVRHKJENSQ-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12 10272516 BJGYULKADHPKAQ-UHFFFAOYSA-N 469.979 4.480 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1C 10442471 CTICFPXDIDVRLV-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)c1 10444346 BKCMNPGWAZAJOU-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)ccc1OC 11614763 SOVAYXKCVLVJPX-QHCPKHFHSA-N 450.535 4.006 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)c(OC)c1 11726592 IWQBQERNXQIELA-OAHLLOKOSA-N 483.615 4.076 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3cccnc3)c3ccc(OC)cc3)n2)cc1 12139665 WMKOCYXTSJRZFY-JOCHJYFZSA-N 475.574 4.424 0 40 JIAB CC(=O)c1ccc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c(F)c1 12543884 HVVAQUOEFSNPHQ-UHFFFAOYSA-N 468.579 4.377 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)C1 12600312 DGBCQTXJVLGDDG-IYBDPMFKSA-N 499.614 4.458 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC 12628735 FFYYRHGGKYDSAD-MKWGYRPRSA-N 496.588 4.042 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12634527 XDQUHDJLKWWEDX-CQSZACIVSA-N 461.971 4.321 0 40 JIAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 12924764 DQTRZKLUJBDJLN-UHFFFAOYSA-N 469.560 4.189 0 40 JIAB CCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1ccccc1Cl 13028230 NMVRPBLACDAUCY-UHFFFAOYSA-N 455.942 4.333 0 40 JIAB CC1CCC(NC(=O)COC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)CC1 13063374 MIEPJPZUYWOJRB-UHFFFAOYSA-N 466.603 4.220 0 40 JIAB COc1ccc(Cl)cc1-n1c(S[C@@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 13134333 IBWZSMSTGAREJW-MNOVXSKESA-N 464.012 4.200 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)o1 13506012 MGBHQIBRZCIWET-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)c1 13506993 UFAJOSPKHGQQOZ-VWLOTQADSA-N 477.536 4.290 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 14247253 GOVBAZINKYBWQY-UHFFFAOYSA-N 468.575 4.110 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1S(=O)(=O)N(C)C 15095166 NEMFHBAFAMOHBH-UHFFFAOYSA-N 466.650 4.457 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 15139956 CCOIPFWIXQSWPT-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB CC(C)(CC(=O)O)CC(=O)N1Cc2nc[nH]c2C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 15675936 QKFCOGIAAJTUQS-FQEVSTJZSA-N 459.506 4.130 0 40 JIAB biogenic,in-vitro CC(C)C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CCCCC4)sc3n2)cc1 15772085 ZPDVYUHVVZUARZ-UHFFFAOYSA-N 454.552 4.150 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 15910886 NKDSZQNXHHRANN-UHFFFAOYSA-N 465.984 4.387 0 40 JIAB CCCOc1ccc(CN(C(=O)c2ccccc2Br)[C@H]2CCS(=O)(=O)C2)cc1 16741688 RIEOARXYCFWWHQ-KRWDZBQOSA-N 466.397 4.067 0 40 JIAB CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316862 UUQJFFTXIDDQMG-OAQYLSRUSA-N 481.578 4.344 0 40 JIAB CN(C)C(=O)[C@@H](Sc1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)s1)c1ccccc1 17889841 YXFQUMUBNMJIGL-HDICACEKSA-N 472.661 4.381 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2OC)cc1C 20008954 CHHMULRHCJONIU-NRFANRHFSA-N 488.993 4.194 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(F)c(F)c2F)S(=O)(=O)c2cc(C)ccc2OC)c1 20015065 ZMMXBEVIRKNVCN-UHFFFAOYSA-N 494.491 4.264 0 40 JIAB O=C(CN1CCOCC1)N1N=C(c2ccco2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 20622952 GDPGENMGOBEISM-VWLOTQADSA-N 481.556 4.142 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)[C@@H](c3ccco3)C2)cc1 21372444 JDKZAOLNYAOLQD-JOCHJYFZSA-N 487.585 4.186 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@H]3CCCC[C@@H]3C(=O)N3CCc4ccccc43)ccc21 21760775 OADMKPYFTQUWEV-NWVWQQAFSA-N 488.584 4.106 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)c2ccccc2)cc1 28207024 AAFOGEDFTTTYEM-QGZVFWFLSA-N 464.543 4.256 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 31903536 BZAFFZGXRMRWJF-RTWAWAEBSA-N 471.557 4.314 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1 32901538 BDSWXHQDZIPOLV-YADHBBJMSA-N 494.592 4.225 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33114535 BSXKNOXWRGLCCF-UHFFFAOYSA-N 476.602 4.396 0 40 JIAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3cccc(C)c3C)n2)CC1 33309890 IDJLUHWVDBZJEY-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33379424 UFHHIRCJZPGYES-GOSISDBHSA-N 481.622 4.074 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1F 33652997 AWEKCIUMLIERSS-UUASQNMZSA-N 453.810 4.201 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 33768259 HTWSYDAREXBCCS-UHFFFAOYSA-N 482.558 4.298 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H](C(=O)OC)[C@@](C)(CCC(=O)OC)[C@@H]3CC(=O)[C@@]21C 36372191 MUJZNFJNKKBWJE-HYKJMXSKSA-N 478.626 4.356 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2s1 41077561 WZYAAFNKILOMKK-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB CCOC(=O)c1ccc(Nc2cc(C(=O)N3CCSCC3)nc3c(OC)cccc23)cc1 49003026 FWMRKVPGTQWQKD-UHFFFAOYSA-N 451.548 4.353 0 40 JIAB O=C(CNc1cccc(OC[C@@H]2CCCO2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 57769937 ZOISNRCPJOTUNV-XZOQPEGZSA-N 452.551 4.181 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c1 59294494 GNJKVBGWUUURTF-UHFFFAOYSA-N 497.551 4.251 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cc(-c2ccncc2)n[nH]1 60332893 LUFDBDVFVLNFAA-UHFFFAOYSA-N 454.412 4.114 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 67591069 SGVLXDHAOXXOJQ-UHFFFAOYSA-N 482.602 4.288 0 40 JIAB O=S(=O)(c1ccccc1)n1c(I)cc2c(Br)cc(Cl)nc21 96321148 LZNSCIQAVFFQCL-UHFFFAOYSA-N 497.539 4.294 0 40 JIAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 100570378 UYNUGTZLFVIBLV-NEWJYFPISA-N 452.510 4.265 0 40 JIAB COc1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc(OC)c1OC 102834000 OSEHNXUUDAZGTC-CFYSCFQDSA-N 491.386 4.001 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2F)C1=O 106752721 FIEQNPLOZYQXHW-MFOYZWKCSA-N 480.311 4.377 0 40 JIAB CC(C)N1CCN(CC2CC2)C[C@H]1c1nnc2ccc(C(=O)Nc3ccc(Cl)cc3)cn12 107189634 YLIBQWHJZLMCON-NRFANRHFSA-N 452.990 4.112 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 108163929 SOEVQOSZWAMDPO-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@@H]43)[C@@H]2C(=O)N1c1ccccc1 169680980 BKHDLVDPPNPVOY-DZUMQTHRSA-N 466.609 4.176 0 40 JIAB COC(=O)c1cn(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c2ccccc12 222622569 LTBALAQYPQXIOW-XMMPIXPASA-N 490.537 4.033 0 40 JIAB CCOCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222804326 WVGUDHBXHBSGGF-KRWDZBQOSA-N 467.393 4.332 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223394329 RXVHMFPUHKVRSJ-JOCHJYFZSA-N 498.023 4.438 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223511067 RLEOTJOWUWCMAI-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB C[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223630866 ADSWILMMFZSLGP-MRXNPFEDSA-N 480.508 4.208 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223735266 WFMXVGBUZZGBAG-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB COc1ccccc1N(CCCC(=O)N[C@@H](c1ccccc1)c1cccc(C)c1)S(C)(=O)=O 224453928 IDDZYCPFBKYOJF-SANMLTNESA-N 466.603 4.456 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1 224675168 VDGDOFCVBLTAAF-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB CSc1cccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224805412 MZNZRBYSJSLKFN-UHFFFAOYSA-N 472.607 4.486 0 40 JIAB CC(=O)c1cccc(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c1 224851651 SCZRUEZNIRHHCY-UHFFFAOYSA-N 450.560 4.326 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)Nc4ccccc4)c3)ccc21 225090958 NVXSMFGLRMLRIX-UHFFFAOYSA-N 467.572 4.444 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc4ccccc4c2O3)cc1C 225825474 GFHHNMZESMSJFF-UHFFFAOYSA-N 451.544 4.346 0 40 JIAB COc1ccc(-c2nc3sc(=Cc4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1OC 254838886 VMGPTDJWQYKCEJ-UHFFFAOYSA-N 457.511 4.175 0 40 JIAB COc1ccc(CN(Cc2ccccc2OC)C(=O)COc2c(OC)cccc2C(=O)O)cc1 257216592 CVFLRYRUBXKPIG-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@@H]3O[C@H]21 257232026 GJCMTVGBBBAHNP-SODVOOIJSA-N 453.583 4.297 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1)Nc1ccc(F)cc1 260851177 ILVZZGOHEZUINE-NIJXNBFTSA-N 493.608 4.203 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O 260947470 VVYISNAFOCLCOQ-DLBZAZTESA-N 453.004 4.306 0 40 JIAB Cc1cccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)CC2)c1C 408591704 JYVICUVCSNCUEW-VWLOTQADSA-N 491.657 4.206 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408600992 DGYGKQHVJIPHQX-UHFFFAOYSA-N 488.993 4.196 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 408616174 WTJGEFDFSYUCBS-NRFANRHFSA-N 471.557 4.234 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408648641 JZGNCEPQJYXWAP-SXMNSQCDSA-N 464.949 4.474 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c(C)c1 408664357 BVEUBJJXTFYWNS-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408670233 WYCSIBWZUDJKHT-IRXDYDNUSA-N 473.312 4.245 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1 408673553 SWYGGDGGBCKTID-UHFFFAOYSA-N 450.834 4.100 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(Br)cc1 408701751 FDJKNXIOKNYYBK-UHFFFAOYSA-N 467.385 4.131 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1OCC 408804789 ZKZAAXOPZYQJNE-UHFFFAOYSA-N 491.973 4.452 0 40 JIAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccc(C)cc1 409036045 KYDOAMURFPMKJJ-YVLHZVERSA-N 461.381 4.375 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 409057872 WXVIVKWBLHNFRM-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB COc1cccc(C(=O)OCC(=O)Nc2ccc(I)cc2C(C)C)c1 409207391 TZWWBZJFNCCTSN-UHFFFAOYSA-N 453.276 4.219 0 40 JIAB CN1CCN(c2ccc(NC(=O)CN3CCC[C@H]3c3ccnc(-c4cccc(Cl)c4)n3)cc2)CC1 585183543 FRHIINDJUJLGFX-VWLOTQADSA-N 491.039 4.324 0 40 JIAB CCc1noc(C)c1C(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561608 WASINTKJEMJBAF-SANMLTNESA-N 453.583 4.032 0 40 JIAB COc1cc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)ccc1OC(C)=O 2249031 AAQUPCITWPKODD-NYHFZMIOSA-N 480.542 4.013 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)s1 2648861 AJVBSYYKSZSMCW-GOSISDBHSA-N 497.602 4.066 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)cc1 2690967 KIJYARWXEYIAHR-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB COC(=O)c1ccc(COc2ccc(/C=C3/N=C(c4ccc(OC)cc4)OC3=O)cc2OC)cc1 3243667 ZZNZDGKKJJWMQP-HYARGMPZSA-N 473.481 4.414 0 40 JIAB COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc(Br)c1OCc1ccccc1 3411495 QNGDTVUYKCBOTR-UHFFFAOYSA-N 499.361 4.228 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2)CC1 4121767 OJJLQXRPDIBWKG-UHFFFAOYSA-N 460.603 4.415 0 40 JIAB CC(C)[C@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 8442092 WKZSBPYHBMXSIX-KRWDZBQOSA-N 486.648 4.344 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)c2cccc(OC)c2)cc1 8448108 UXHQRTWTPKOPAE-UHFFFAOYSA-N 455.507 4.187 0 40 JIAB COC(=O)c1c(NC(=O)CN2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2OC)sc(C)c1C 8682519 YYEOWAPNRSYDNJ-BLFHIAQRSA-N 486.634 4.467 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(I)cc2C)c(F)c1F 8833267 VKZKKJLHKREIRQ-UHFFFAOYSA-N 498.239 4.291 0 40 JIAB CC[C@]1(C)NC(=O)N(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)C1=O 8850934 SLVWHLUGNSWGHE-VWLOTQADSA-N 498.653 4.202 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c4ccc(OC(C)=O)c(C)c4oc3=O)c2c1 8877984 MBAMUFVCARSFKA-UHFFFAOYSA-N 476.529 4.117 0 40 JIAB biogenic O=C(CSc1nc2ccccc2c(=O)n1CCCO)Nc1c(Cl)cccc1C(F)(F)F 9051042 XYMMVXWKGNDNAR-UHFFFAOYSA-N 471.888 4.182 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)NC(=O)Nc3ccccc3F)n2Cc2ccco2)c1 9245530 WFYLUXRUHGXTRB-UHFFFAOYSA-N 465.510 4.474 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1 9364623 SDXABWIWEQHBMJ-UHFFFAOYSA-N 479.381 4.292 0 40 JIAB Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 9380887 PJKRSLKJOKXIKW-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB CCc1c(C)sc2nc(/C(=C\c3ccc(Br)cc3)C(=O)N3CCOCC3)[nH]c(=O)c12 9439638 KTDHBHOLYPWPGD-SFQUDFHCSA-N 488.407 4.017 0 40 JIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9467662 MOJVYZXWDWOTHL-CQSZACIVSA-N 481.603 4.496 0 40 JIAB C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C[C@H]1CCCO1)C(=O)NC(N)=O 9491769 DYLKOQCQWRCBRZ-VQIMIIECSA-N 450.564 4.072 0 40 JIAB Cc1cc(C)c(-c2csc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1C 9632468 WHZQTACCGILFGK-UHFFFAOYSA-N 489.594 4.148 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)N2CCC(c3nc4ccccc4s3)CC2)cc1 9634070 JVLWHQIZKMPEBA-KRWDZBQOSA-N 486.663 4.190 0 40 JIAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)Nc1sccc1C(N)=O 9670068 UWAQYBVTDRXCNO-UHFFFAOYSA-N 464.572 4.439 0 40 JIAB CN(CC(=O)N(C)CC(=O)Nc1c(Cl)cccc1Cl)Cc1ccc(Br)s1 9713358 QCRWQOYVMHOUFL-UHFFFAOYSA-N 479.227 4.346 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)N(Cc1ccc(F)cc1)C1CC1 9724865 JIZDNWZEAMVOHE-UHFFFAOYSA-N 468.506 4.160 0 40 JIAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cs1 9875034 DWKKNHCJPOICNA-UHFFFAOYSA-N 457.577 4.067 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 10434109 QXORUWOJZAXHGD-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(C)cc2)cc1OC 10449558 MYYYAIJGPLEZFZ-UHFFFAOYSA-N 480.586 4.187 0 40 JIAB Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693265 GTJYKKBPJKEUDM-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2cccc(C)c2O)cc1OC 11712540 BIHAFOLCTQXPIY-LJQANCHMSA-N 480.542 4.314 0 40 JIAB Cc1nc(NC(=O)CSc2nnc3ccc4ccccc4n23)sc1C(=O)OCC(C)C 11907691 YBWDULZAGSHWBM-UHFFFAOYSA-N 455.565 4.191 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)C(=O)NC2CCCC2)cc1 12640946 UCHLUSXUGXULRX-NRFANRHFSA-N 455.624 4.100 0 40 JIAB O=C(CCN1c2ccccc2Sc2ccccc21)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12657013 PAJXTBIZBPUOBY-UHFFFAOYSA-N 495.626 4.339 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)CC(=O)Nc1ccccc1Br 12818093 MKXVMTJOMPCMOV-UHFFFAOYSA-N 477.359 4.221 0 40 JIAB C[C@H](Oc1ccccc1F)c1nn(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(=S)o1 12924008 YNTLNWJWGCPENS-FUHWJXTLSA-N 477.583 4.131 0 40 JIAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1cccc(Br)c1 12984837 PFEGKAINILTKET-UHFFFAOYSA-N 457.294 4.014 0 40 JIAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 13040828 JISYXKYGXKWAEI-UHFFFAOYSA-N 469.910 4.250 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2Cc1ccccc1 13112610 ZUIDBPBLQHDRHZ-HHHXNRCGSA-N 455.514 4.121 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498640 VECCMFGJZQYFIU-NOZRDPDXSA-N 494.640 4.407 0 40 JIAB Cc1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1 15388709 OZELQMSLUQYCEP-UHFFFAOYSA-N 489.956 4.299 0 40 JIAB CCCNC(=O)[C@@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 15805604 JVRRQFSKYVWUCS-MRXNPFEDSA-N 470.953 4.301 0 40 JIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1Cc1ccc2c(c1)OCO2 16694350 YXVGIJIIWNZOAB-UHFFFAOYSA-N 453.516 4.332 0 40 JIAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc21 16837526 BOCQCILBUKVTBE-UHFFFAOYSA-N 450.626 4.213 0 40 JIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccccc3O)c3cc(Br)ccc32)cc1 17086664 JMMSSIQXOYPING-DEOSSOPVSA-N 466.331 4.471 0 40 JIAB CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19076882 ZLWAEEBFNPSYNR-SUMDDJOVSA-N 465.641 4.096 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 19499649 LLTDQJRCIJWYTM-JOCHJYFZSA-N 493.637 4.054 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)c1 20015047 CTISMLKUWPMNIC-XMMPIXPASA-N 494.613 4.401 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)cc1 20487584 XAOJJVJGRWTWHY-FQEVSTJZSA-N 483.428 4.127 0 40 JIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(OC)cc4)cc3)CC2)cc1 20529068 ZVAFLQQCVPZMPQ-UHFFFAOYSA-N 473.573 4.238 0 40 JIAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(C)cc2C)cn3CC)CC1 20530692 FJRCWQCGENQHDI-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB COc1ccc(-c2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cs2)cc1OC 21371095 UGBNZXQZRBBERV-UHFFFAOYSA-N 454.577 4.247 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 22429490 HNWGHYRUFHZODH-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCCn1c(=O)[nH]c(=O)c2c(C(=O)Nc3nc4c(ccc5ccccc54)s3)cc(C3CC3)nc21 24775189 OOBUBAWUNPQAJZ-UHFFFAOYSA-N 471.542 4.387 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 25050575 PCWNUGBXYGKAOQ-OAHLLOKOSA-N 455.561 4.201 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1cccc(F)c1 25160051 UJXLTARKWBPGBP-LJQANCHMSA-N 454.303 4.231 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSc3ccc(Cl)cc3)C2)s1 30869624 GKIBBQDQLAMHEM-HNNXBMFYSA-N 459.058 4.019 0 40 JIAB Cc1ccc(OCC(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)cc1C 32101453 GLJBIGANWSNBCM-IBGZPJMESA-N 471.273 4.332 0 40 JIAB CNS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccc(C)s3)nc3c2cnn3C(C)C)c1 32832399 IPFBGYAQQCCOCN-UHFFFAOYSA-N 469.592 4.210 0 40 JIAB CCN(CC)[C@@H](NC(=O)N[C@H](N(CC)CC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 33679967 KMHTZNABWRORCN-NXEZZACHSA-N 465.080 4.362 0 40 JIAB COc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)N(c4ccccc4)C(=O)N=C3O)c2)cc1 35403703 ZBUNIRMGHXDNRS-JCMHNJIXSA-N 471.469 4.219 0 40 JIAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NCc4ccco4)c4ccccc34)NC2=S)cc1C 39556694 XJFKYMSWZFVRQH-QRVIBDJDSA-N 484.581 4.430 0 40 JIAB COc1ccc2c(C)c(CCC(=O)OCc3ccc(OCc4nccn4C)cc3)c(=O)oc2c1 40134854 OOVVNZXPOOJNGX-UHFFFAOYSA-N 462.502 4.099 0 40 JIAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4cccc5ccccc45)ccc32)c1-c1ccc(F)cc1 40397006 MALXVOORAZITJU-UHFFFAOYSA-N 493.498 4.461 0 40 JIAB CSCC[C@@H](NC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1)c1nc2ccccc2[nH]1 49590271 BERDAEFJLZIKKV-JOCHJYFZSA-N 450.608 4.054 0 40 JIAB O=C(CN[C@H](c1ccccc1)c1ccco1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 57290163 UFMVUSWLOCYNCK-HSZRJFAPSA-N 473.982 4.035 0 40 JIAB Cc1cc2cc(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2cc1C 57712557 ZZKCUDBJPHMOSH-UHFFFAOYSA-N 456.546 4.312 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5OC)c(=O)n42)c2ccccc2CC3)cc1 58856716 VKRHGJAKVCDOPZ-DBXPASCUSA-N 480.589 4.336 0 40 JIAB COc1ccccc1S(=O)(=O)Nc1cccc(C(=O)OC[C@H]2CCCN2C(=O)OC(C)(C)C)c1 62606514 HCOFHGZXIPGGHI-LJQANCHMSA-N 490.578 4.052 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2Cc2ccco2)cc1Cl 67236401 WATWNDXZXAPHGR-UHFFFAOYSA-N 488.953 4.076 0 40 JIAB O=C(O)Cc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 71328664 PZNSCACSHLRSCN-OAQYLSRUSA-N 483.929 4.299 0 40 JIAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(Cc1ccccc1)Cc1ccco1 95540997 RRBGBHCBPUCBNK-UHFFFAOYSA-N 458.484 4.044 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(OC)cc2)cc1 96335934 JEFXFJHXEMMCQA-ZJSXRUAMSA-N 471.465 4.120 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@H]2CCCN21 101343126 VSTPGKXOXGIIRZ-YHZQYDDPSA-N 471.944 4.233 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC)c(OC)c3OC)C2=O)cc1 102767059 UFYYXMOISBUMNI-JCYRPKCISA-N 488.540 4.326 0 40 JIAB Nc1cccc(CNC(=O)/C(=C/c2ccc(F)c(F)c2)NC(=O)c2ccccc2Br)c1 215671362 ZLTFWKNHXVWFES-MTJSOVHGSA-N 486.316 4.397 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 222545637 PJPVOKKWPBVNCS-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c2ccccc12 222589554 AWTPIBDHCFCMTC-UHFFFAOYSA-N 476.554 4.391 0 40 JIAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 222793002 OLVCTOAGZBVNLW-UHFFFAOYSA-N 456.995 4.351 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 223047712 LPIJYQOUFDFDOM-KRWDZBQOSA-N 491.426 4.477 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C(=O)NC(C)C 223326685 INLMXYDKQKJKRV-QGZVFWFLSA-N 462.612 4.313 0 40 JIAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223425152 FAZWEBWAVXIKTJ-VWLOTQADSA-N 450.966 4.151 0 40 JIAB C[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223561592 YJWOZGHTXXKNKZ-INIZCTEOSA-N 480.508 4.208 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c1 224759415 BUQGZQLQWQEXHY-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccc(OC(C)C)c(OC)c2)cc1 225397731 PDKKALFTCQTLNS-JCMHNJIXSA-N 464.518 4.171 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2cccc(CN3CCCC3=O)c2)n1 257229155 FWWMSQJXGIEXSX-QHCPKHFHSA-N 473.552 4.355 0 40 JIAB O=C1O[C@@]2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1ccc(Cl)cc1 257284728 PDZSSHWLUCUPQX-XMMPIXPASA-N 466.925 4.150 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4nccn4n3)CC2)cc1NCc1cccnc1 257285472 PHFCJGICJDJVSX-FQEVSTJZSA-N 470.577 4.230 0 40 JIAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408558462 RIWYHVLVUNYEEM-UHFFFAOYSA-N 475.394 4.104 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408663820 OMPDFVKTTRUJHO-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccccc1OCC 408739464 WOJOKLGWQRJFII-FCYPAOMHSA-N 498.604 4.350 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 409027479 CUUGFGKDUOJCKH-UHFFFAOYSA-N 483.565 4.106 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@@H]1c1ccccc1)c1ccc(F)cc1 409055134 CUJAAFULGTXQIB-VNILXRMASA-O 457.312 4.149 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2Cl)cc1 409065499 SUHCNRSMKBWGKJ-UHFFFAOYSA-N 456.995 4.498 0 40 JIAB COc1ccc(CNC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409067857 ZXUGSGUUMJRQLQ-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 409113707 GFPXHQWTORSLQL-UHFFFAOYSA-N 483.565 4.046 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2CC)cc1 409156504 OLYLYXOKTVYBBZ-LJQANCHMSA-N 495.649 4.292 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2cccc3ccccc23)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409278666 DPOVMCYZAYFKLW-ZEQRLZLVSA-N 465.461 4.164 0 40 JIAB CN1CCC(C(=O)NCc2cccnc2)(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2)CC1 575443892 SPAQGCJMFUMMPZ-UHFFFAOYSA-N 495.627 4.029 0 40 JIAB O[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 585274567 WTUCTLMOVVQWSN-SANMLTNESA-N 453.558 4.287 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)N3CCC(CCO)CC3)ccc21 643575133 GOJXPQNEJDMTIT-UHFFFAOYSA-N 499.696 4.219 0 40 JIAB Cc1ccc([C@@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1 668990 UPVSDKPZKMMMRP-HXUWFJFHSA-N 498.324 4.215 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1OC 687825 MXGTWQQSYWTDLU-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 2244936 ZSADKICAMYBWSD-IBGZPJMESA-N 450.834 4.279 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccccc1 2268893 DGKFSKZWEWQGEO-YPKVGQCMSA-N 484.552 4.075 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3cccc(C)c3)c3nc4ccccc4nc23)cc1 2283329 KRDAQNKJHXRBND-UHFFFAOYSA-N 451.530 4.445 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)n2N)cc1 2361893 KAWOHZHEPBKJRD-UHFFFAOYSA-N 475.574 4.367 0 40 JIAB CSCC[C@@H](C(=O)Nc1ccc2nc(SC)sc2c1)N1C(=O)c2ccccc2C1=O 2617791 JVHQDXIVLZRBIT-INIZCTEOSA-N 457.602 4.375 0 40 JIAB CCC[C@H](CNC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1Cl 2640892 LPEVPBINNKAHCU-OAHLLOKOSA-N 490.387 4.406 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)sc2c1CCCC2 3214694 STBCITRUUNZMPX-KRWDZBQOSA-N 490.647 4.151 0 40 JIAB Cc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3614925 FJDSRDGJLCIQEZ-WVUPHUCASA-N 486.524 4.347 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3o2)sc2c1CCN(C(=O)OCC)C2 8637011 IXMDBRSWEFJGRK-UHFFFAOYSA-N 489.575 4.311 0 40 JIAB C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9095013 YFDMMSUYCMQPNJ-INIZCTEOSA-N 456.951 4.497 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2)cc1Cl 9238613 FFWFZKAVOBIJJC-IAGOWNOFSA-N 494.802 4.409 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccccc2)cc1 9238876 PMDVKGRKFSXGRM-VXKWHMMOSA-N 457.559 4.029 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(CC)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9239172 QLISPWXUGAFNHN-UXHICEINSA-N 457.987 4.463 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 9281078 JWIPWAZAWISCMP-KBUFDJFCSA-N 490.647 4.061 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1cccc(OC)c1)S2 9295033 HFTSQAFLNSJHPK-VQTJNVASSA-N 473.986 4.299 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9337096 SNQOJMJCCZTUCV-UHFFFAOYSA-N 481.599 4.315 0 40 JIAB O=C(c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(Cc2cn3ccccc3n2)CC1 9466601 IZXAQYFMGDLNLU-UHFFFAOYSA-N 476.584 4.204 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NCc1ccc2c(c1)OCO2 9478591 BXYLNCKMDZXZPW-AWEZNQCLSA-N 461.547 4.287 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c2n1 9587678 PRXFOLQRJQWPQS-UHFFFAOYSA-N 463.273 4.139 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(C(F)(F)F)n2C)sc2c1CC[C@H](C)C2 9665629 QYHSVPZXXVYDRZ-UWVGGRQHSA-N 476.546 4.316 0 40 JIAB CCn1c(S[C@@H](C)C(=O)NCc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9793661 OWXOXVCPJKBZBJ-SFHVURJKSA-N 486.663 4.028 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3c[nH]c4ccccc34)o1)O[C@@H](C)C2 9875328 SMYBPQXPJARQKF-AWEZNQCLSA-N 464.547 4.349 0 40 JIAB CCCCn1c(CCC(=O)NCc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9885396 ZLHMNDPKDGNWRZ-UHFFFAOYSA-N 486.613 4.009 0 40 JIAB O=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1nc2ccccc2[nH]1 9960933 JVFQMDFXJHYNAW-GOSISDBHSA-N 455.312 4.258 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cccc(Cl)c2)n1N 11312251 LQIODMXEQCDZGT-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1 11612812 VLMOMQQCILEIJO-QGZVFWFLSA-N 455.349 4.160 0 40 JIAB Cc1ccc(NC(=O)Cn2nc(Nc3cccc(F)c3)c(S(=O)(=O)c3ccccc3)c2N)c(C)c1 12415468 POUWUZOMFSREKD-UHFFFAOYSA-N 493.564 4.436 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cccc(S(=O)(=O)Nc2cccc(C)c2)c1 12583604 WEKOGHBEMVNRSL-UHFFFAOYSA-N 466.559 4.229 0 40 JIAB CCc1cccc(-n2c(SCC(=O)c3cccc(Br)c3)nnc2N2CCOCC2)c1 12635354 XCPWSRNDHZQHHT-UHFFFAOYSA-N 487.423 4.404 0 40 JIAB CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 12649080 NJNHMQHWMOVCTF-HNJRGHQBSA-N 457.548 4.415 0 40 JIAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 12761880 DRZQATNSPMAOAT-UHFFFAOYSA-N 462.980 4.409 0 40 JIAB CCOC(=O)c1ccsc1NC(=O)Cn1cnc2scc(-c3ccc(C)cc3)c2c1=O 12793146 RTQCFQSFCVTMOM-UHFFFAOYSA-N 453.545 4.310 0 40 JIAB CCOc1cc(C(=O)OCc2nnc(C(=O)NCc3ccc(F)cc3)s2)ccc1OCC(C)C 12944076 HTPWQHTUGRCZQP-UHFFFAOYSA-N 487.553 4.398 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2C[C@H](C)O)cc1Cl 12987088 MARPIVMHVNJEDW-LBPRGKRZSA-N 496.814 4.232 0 40 JIAB CC[C@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1ccc(Br)cc1 12989576 BAQLBTHFFUTNAT-HNNXBMFYSA-N 460.397 4.436 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1CCN(c2cccc(OC)c2)CC1 13117896 XRGUGJIFBYJYPT-UHFFFAOYSA-N 479.602 4.361 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(C)cc2)cc1 13632323 SRZCNFMGTSVQOZ-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 14226278 ZAXLYTZNEWRCGB-UHFFFAOYSA-N 451.573 4.394 0 40 JIAB CCOc1cc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)ccc1OCCC(C)C 16742063 AIJMZSKPBYWKAG-MQXJPVLKSA-N 493.585 4.035 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nccn2nc(-c3ccccc3OC)cc12 16842086 AWONBMCWXZYDBL-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)NC[C@@H]1CCCO1 17178719 XYKPIDFYODDUNP-DEOSSOPVSA-N 459.590 4.368 0 40 JIAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)OCCCn1c(=O)[nH]c2ccccc21 17273103 USKMOCLSAGTRSS-UHFFFAOYSA-N 457.939 4.195 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 18155002 DUSXTIOBMSQWOZ-SDHSZQHLSA-N 476.504 4.280 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 20016933 STRARWWGGZXYBB-JTQLQIEISA-N 467.296 4.450 0 40 JIAB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)N4CCN(C5CCCCC5)CC4)c(=S)[nH]c3c2c1 20331636 YZLFMKLSFKOYGD-UHFFFAOYSA-N 497.665 4.196 0 40 JIAB Cc1ccc([C@H](NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2)cc1 20462469 HXXVXOJUCKGBGA-AREMUKBSSA-N 480.586 4.176 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 20485877 TXZVQSLGZYQSMO-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1cccc2ccccc12 20488661 OSSWATAHHKHRKX-QGZVFWFLSA-N 454.548 4.039 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)NCc1ccccc1Cl 20574033 IMGKTUYUXWVROO-RUZDIDTESA-N 495.963 4.075 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccc(C)c(C)c3)cc(=O)n21 21797346 DCKWJMXLNQWKBL-UHFFFAOYSA-N 477.590 4.228 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1 22247819 FECNWKAGPRKQKM-RLWLMLJZSA-N 480.630 4.112 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 22799264 DVRXVWHNBIAADF-NRFANRHFSA-N 450.627 4.184 0 40 JIAB C[C@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)N1CCc2ccccc21 23417924 BNPADOPBNWLTDO-IBGZPJMESA-N 452.514 4.128 0 40 JIAB COc1ccccc1[C@@H]1[C@H](C(=O)Nc2ccc(-n3nccn3)nc2)CCC(=O)N1c1ccc(C)cc1 24979307 IKYZFBFMUCGUPC-ATIYNZHBSA-N 482.544 4.102 0 40 JIAB COC(=O)CCCCCNC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 24987491 MPBDPTLFQNXBNJ-OAHLLOKOSA-N 473.620 4.123 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)c(OC)cc1Cl 26115443 KMFMPGSHQHUACZ-UHFFFAOYSA-N 471.000 4.116 0 40 JIAB Cc1ccc(Cn2ncc3c(C(=O)N4CCC[C@@H]4c4nnc5ccccn45)cc(C)nc32)cc1 32809071 REEKIBULCFJOOS-JOCHJYFZSA-N 451.534 4.116 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 33717925 HGKHQWHPRMAPBN-HOOSLVGPSA-N 472.607 4.034 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3oc(C)cc3n2)s1 35429589 RVXCMFKJZVFSNH-UHFFFAOYSA-N 478.943 4.046 0 40 JIAB Cc1nn(-c2ccc(C(F)(F)F)cn2)c(C)c1CC(=O)N(Cc1cccnc1)C[C@H]1CCCO1 40156855 VRIRVOCXGKYRHF-HXUWFJFHSA-N 473.499 4.048 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc(OC)c1 57425459 INZMVVDRLTVSSS-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB O=C(N[C@@H](CC1CCCCC1)c1ccccc1)C1CCN(S(=O)(=O)c2cccnc2)CC1 58217306 LIYGCTQOBBLUJP-DEOSSOPVSA-N 455.624 4.310 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N(c1ccc(-c2ccccc2)cc1)S(=O)(=O)c1c(C)noc1C 65099984 TZLGEXWCMFMRNL-UHFFFAOYSA-N 487.559 4.147 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)c(OC)c2c1OCO2 66091496 IJCFBPGPJOLKPS-RBUKOAKNSA-N 489.532 4.158 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(Cl)c1 67205061 RNRYTNBHPRHCAA-XMMPIXPASA-N 467.997 4.466 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292275 YKMNSNFGKMJLRL-FGGSVNHKSA-N 457.324 4.345 0 40 JIAB COc1cc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc(OC)c1 101261340 USRKWDOYCPYHAD-LRRHUSLNSA-N 473.957 4.428 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Br)cc3C(F)(F)F)CC2=O)cc1 103716622 YNAJIUGLKCJTGJ-NSHDSACASA-N 457.246 4.468 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)COc1ccc(C(C)C)cc1Br 216381459 JSKRIKSPEGKMDP-UHFFFAOYSA-N 499.427 4.285 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N(C)c2ccc(C)c(C)c2)CC1 222595182 FZIFASCCMCUNCB-UHFFFAOYSA-N 450.988 4.029 0 40 JIAB COC(=O)c1cn(C(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c2ccccc12 222597200 PDWLBTAABHYPCM-XMMPIXPASA-N 490.537 4.033 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1 223277647 PCSZFUHLARHTDV-NSOVKSMOSA-N 486.612 4.173 0 40 JIAB CCc1ccc(CC)c(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c1 223785952 NEQTZKVEEUEODH-UHFFFAOYSA-N 458.624 4.315 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 223825132 LQIWPORRKIVCQW-UHFFFAOYSA-N 452.576 4.024 0 40 JIAB COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)CC(C)(C)O2 223917164 BDJBHTPZMUTSQQ-JOCHJYFZSA-N 474.623 4.277 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(=O)N1CCCCC1 224020316 QXJAWEXUCGAQTM-UHFFFAOYSA-N 462.637 4.009 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccccc2OC(C)C)cc1OC 224541263 BFYAKOOUYWJMCE-HKWRFOASSA-N 450.491 4.494 0 40 JIAB CC(C)c1ccc(N(CCCC(=O)NCCOc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224664329 RHSNEOVFHVDZKJ-UHFFFAOYSA-N 453.004 4.205 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(Cl)cc1C(F)(F)F 224920574 VZWYIKRXWZOIFA-UHFFFAOYSA-N 492.947 4.238 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(F)cc1 225350876 LMXNNMBOOMJPTR-DEOSSOPVSA-N 456.558 4.469 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1 225517868 LXBYWNIBCSJBJT-RPBOFIJWSA-N 453.571 4.484 0 40 JIAB S=C(NCc1ccccc1Cl)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1 225937165 BEWXTUUFDNDOHS-UHFFFAOYSA-N 495.052 4.016 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 226077388 XZBWBYVMESSXPD-UHFFFAOYSA-N 465.413 4.359 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)n1 257213992 CJZDBCSMBVJIQJ-NRFANRHFSA-N 465.561 4.081 0 40 JIAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)C2)n1 257215105 COSHEVUCKUMOGK-MHZLTWQESA-N 458.610 4.360 0 40 JIAB CC(=O)N1CCN(CC(=O)NCc2ccc3[nH]c(C)c(C)c3c2)C[C@H]1c1ccc(C(F)(F)F)cc1 257220152 DJTZYQGTZIONPN-DEOSSOPVSA-N 486.538 4.325 0 40 JIAB CN1C(=O)CCCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1ccc(F)cc1 257251884 JSSBHRGMUVLRLP-WNCULLNHSA-N 474.536 4.419 0 40 JIAB CC(C)c1ccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3)CC(=O)O)CC[C@@H]2O)cc1 257252627 JVMLNGPUEOCJPM-VJTSUQJLSA-N 452.595 4.298 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2F)CCO1)N1CCCCC1 257257868 KRKHLAALAXLYLE-VWLOTQADSA-N 474.960 4.172 0 40 JIAB CCCc1ccc(OCc2ccccc2)c(CN2CCC3(CC2)C[C@H](NC)[C@@](C)(O)CO3)c1 257280402 OKRMBPVBMRGLAN-SVBPBHIXSA-N 452.639 4.312 0 40 JIAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257297044 RFNQOAPJMYTSBK-QHCPKHFHSA-N 450.882 4.164 0 40 JIAB Cc1cccc(N(CC(=O)N2CCN(C/C=C/c3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 408616786 CBORFKSPBQXXQF-UKTHLTGXSA-N 489.641 4.048 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl 408623687 YRWDXPSLFCIFEO-UHFFFAOYSA-N 498.432 4.414 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408664093 JKNCBIBNYFMNRG-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408667068 QAIMRUCBOLJZFD-DQOBCGMHSA-N 488.584 4.496 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409127642 DZTHCUGUYUASOS-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 409390146 JQVXFDKFZWWMHQ-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccccc3)cc2)cc1 409411599 XSWUDKZHIMANHU-UHFFFAOYSA-N 470.616 4.184 0 40 JIAB COc1ccc(CN2C[C@@H]3Oc4cc(-c5ccc(F)cc5F)ccc4C(=O)N(C)[C@@H]3C2)cc1 514290241 WLLLHPAPNVNGHL-NOZRDPDXSA-N 450.485 4.358 0 40 JIAB biogenic,in-vitro O=C(Nc1ccc(-c2csnn2)cc1)C(=O)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 516312588 OGANKRLEAHTXHV-NRFANRHFSA-N 486.532 4.190 0 40 JIAB Cc1c(C(=O)N[C@@H](c2nc(-c3ccccc3)no2)C(C)C)sc2[nH]c(C[C@H]3CCCO3)nc(=O)c12 585152302 MRNIIRQLFXVRPT-VQIMIIECSA-N 493.589 4.192 0 40 JIAB O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c2c(nn1[C@H]1CCS(=O)(=O)C1)CCC2 585188672 CZRGCIVGCNAPEX-ZDUSSCGKSA-N 481.418 4.021 0 40 JIAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCCOc2ccccc2)CC1 585271770 CLWYHOHGODKSIE-UHFFFAOYSA-N 467.393 4.048 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCN3CCCCC3)ccc21 643577136 HEBLYEBCMNVXPD-UHFFFAOYSA-N 498.712 4.200 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1339415 FYPSWCWURFYWRV-XMMPIXPASA-N 471.542 4.177 0 40 JIAB O=C(NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O)Oc1ccccc1 1614350 WMXQJMBYTPEWGQ-UHFFFAOYSA-N 467.069 4.247 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3cccc(F)c3)CC(=O)N21 2108387 WXLFYVFWLFDABF-RBJSKKJNSA-N 483.543 4.243 0 40 JIAB biogenic CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc(Br)cc1 2411588 TYIZAWBIHASYRV-HXUWFJFHSA-N 455.352 4.443 0 40 JIAB Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 2413578 CLYPJYVFRFFATM-UHFFFAOYSA-N 454.939 4.240 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3nnc(-c4ccccc4)o3)c2)cc1 2629814 FYCLNKIJEOFHSM-UHFFFAOYSA-N 463.515 4.227 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ccc(F)c(F)c3F)ccc2C)c1 3225355 UMVWJTBKAZXJOG-UHFFFAOYSA-N 492.475 4.317 0 40 JIAB CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 8596150 FPYBMIGAQDNYDL-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1Cl 8597787 LDFSCBXLNJWRNA-RUZDIDTESA-N 480.973 4.118 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)c2ccco2)CC1 8746361 PIHYDGUFBFMTRB-UHFFFAOYSA-N 495.004 4.408 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1-c1ccccc1 8861099 WXXIXSBIMYTYLQ-UHFFFAOYSA-N 459.575 4.277 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)c1 8965856 VZGKTMLQGYDSIF-UHFFFAOYSA-N 487.994 4.167 0 40 JIAB Cc1cc(SCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)nc2c(C)cccc12 9498325 PLGOYLSXWRODLT-FQEVSTJZSA-N 454.617 4.160 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519279 QUVLONNFUFQGDA-KRWDZBQOSA-N 477.996 4.279 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)c(F)c1 9541099 PBTPPNBXMJWHLG-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cnc2c(cnn2C(C)C)c1 9609977 BPBQFJVICUXNQU-UHFFFAOYSA-N 491.573 4.025 0 40 JIAB Cc1cc(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9642866 JSAIYLFDBFQPNI-QGZVFWFLSA-N 490.676 4.018 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)NCCc2cccs2)n1-c1ccccc1 9670864 MSLHRCLOFCLLEU-UHFFFAOYSA-N 450.589 4.455 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9671869 AIQSBOGKTZWROW-UHFFFAOYSA-N 481.603 4.318 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1nc(-c2ccc(F)cc2)cs1 9885356 PBXUWQYZJRTNBW-ZDUSSCGKSA-N 451.574 4.122 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NCC(F)(F)F 9962895 PEMAZZVSYTXFCO-UHFFFAOYSA-N 473.275 4.002 0 40 JIAB Cc1cc(C)cc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973794 FTOLNXUKIOCMGL-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)cc1Cl 10009751 IDERQHQRTBCQPA-UHFFFAOYSA-N 452.941 4.472 0 40 JIAB COc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 10014013 VDLIWVXEKQEYNG-UHFFFAOYSA-N 458.967 4.221 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)c(C)c1 10501446 MMDNVYCESOUBLX-UHFFFAOYSA-N 499.496 4.195 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N(C)C2CCCCC2)nc2sc3c(c2c1=O)CCCC3 11019153 XBOWDPUSFQIDQA-HNNXBMFYSA-N 463.669 4.255 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1CCCCC1 11589621 UMBQDOWIKJJMCU-CQSZACIVSA-N 454.910 4.135 0 40 JIAB Cc1cc(NC(=O)c2ccccc2F)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695419 QXBAWBLHCCEVSD-UHFFFAOYSA-N 463.860 4.060 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(F)c1)c1ccc(Cl)cc1 12414320 RPMLNQSUMOECAC-UHFFFAOYSA-N 496.969 4.470 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 12468216 LFFFJPMGQIDTBH-LZWOXQAQSA-N 473.293 4.215 0 40 JIAB O=C(O)C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 12481601 KONZSMRKVFTIII-SFTDATJTSA-N 495.586 4.347 0 40 JIAB biogenic,in-vitro C[C@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)[C@@H](c1ccccc1)N1CCOCC1 12598881 DDEVCDRFHOKTFL-FNZWTVRRSA-N 478.662 4.054 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@@H](C)CCc1ccccc1 12802542 YFSKZYSDIPBTFC-OXJNMPFZSA-N 463.441 4.438 0 40 JIAB C[C@@H](C(=O)N1CCc2ccccc2C1)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12856497 FOUWIYBVCHRONU-AWEZNQCLSA-N 453.892 4.203 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)NCc1cccc(NC(=O)C2CC2)c1 12865007 OITDSIWDLITOBN-UHFFFAOYSA-N 451.748 4.455 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 12943636 QGIGFVLOJJGYGK-QFIPXVFZSA-N 462.999 4.017 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13032017 PPMCTQUOVPWNNG-SANMLTNESA-N 487.604 4.450 0 40 JIAB C[C@H]1CCC[C@@H](NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)[C@@H]1C 13039537 TYELANYQHCWJKM-QNFHRHJVSA-N 454.567 4.102 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 13060969 ZQQYEWYGAQNAJG-IBGZPJMESA-N 452.605 4.015 0 40 JIAB Cc1cc(N2CCCC2)ccc1NC(=O)CCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 13148168 NSRTUBRYBLRYBL-UHFFFAOYSA-N 457.640 4.444 0 40 JIAB Cc1ccc2cc(CN(Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498536 ASYYNXHXXUKNSR-XUZZJYLKSA-N 492.649 4.463 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CCC(C)C)[C@H](C(=O)NC2CCCC2)c2ccccc2)no1 13505702 JOWVNRLHVBPLJM-VWLOTQADSA-N 468.598 4.377 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cccc(F)c2)N(Cc2ccco2)C[C@@H]2CCCO2)cc1 13561890 VQFMOCFHLQEBGT-DQEYMECFSA-N 477.540 4.233 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 13670232 MTNIWMVCNKJPAD-UHFFFAOYSA-N 488.537 4.076 0 40 JIAB Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N(CC(=O)NC34CC5CC(CC(C5)C3)C4)C2=O)cc1 14359126 NWMOXQYZEWHYKV-UHFFFAOYSA-N 471.601 4.184 0 40 JIAB Cc1ccc2nc(COc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc(=O)n2c1 15865507 ZAPOHNYEJBHROT-UHFFFAOYSA-N 455.923 4.036 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 16692685 IOINJOSIOMNJJW-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc([C@@H]2CC(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)c3ccccc3S2)cc1 16953506 NCYQVRRGEXEPPU-DEOSSOPVSA-N 476.554 4.310 0 40 JIAB COCCn1c(SCc2nc(-c3cc(OC)c(OC)c(OC)c3)oc2C)nc2ccccc2c1=O 16991552 MLWPSYDPLNLDDS-UHFFFAOYSA-N 497.573 4.324 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(Cl)cc3)s2)cc1OC 16991894 WJBXGXQZTAHERK-UHFFFAOYSA-N 459.955 4.087 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@@H](c1ccccc1OC)C(C(=O)Nc1cccnc1)=C(C)N2 17243745 LAYKXRNFPMNUNX-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1C 19856694 XDAHOHIMPFFJKB-UHFFFAOYSA-N 470.522 4.063 0 40 JIAB O=C(Nc1cc(F)ccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931054 BIPASCCPPSIKBC-HXUWFJFHSA-N 495.345 4.256 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)C2CCCCC2)cc1 20015526 KEHMFVMANPWVRW-UHFFFAOYSA-N 452.523 4.326 0 40 JIAB CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCCCN1CCOCC1 20111602 WRETVLSXAPXKOW-IRIOAYRLSA-N 464.691 4.258 0 40 JIAB biogenic C[C@H]1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449692 ACDKFTHBHONGHS-SFHVURJKSA-N 497.567 4.067 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2)cc1 20484152 LMWRHMRXPWFPSM-QHCPKHFHSA-N 487.419 4.429 0 40 JIAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)Nc1ccc(CN2CCOCC2)cc1 20624143 DFXNKFZXGBJOBE-UHFFFAOYSA-N 482.964 4.175 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(O)c(OC)c2)n2c1nc1ccccc12 20676003 CAUZZHNQEUNBQP-YADHBBJMSA-N 451.523 4.056 0 40 JIAB Cc1ccc2nc(COC(=O)c3ccc(COc4ccc5c(C)cc(=O)oc5c4)cc3)cc(=O)n2c1 21992120 LZZZOMIMAOFCBC-UHFFFAOYSA-N 482.492 4.354 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 22069701 ZCEWYSSORSCNNJ-QFIPXVFZSA-N 498.656 4.213 0 40 JIAB O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1CCCN1CCOCC1 22385739 AGUUPMHAITZNAU-UHFFFAOYSA-N 463.525 4.430 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22539526 SMWCKRKBJLRURU-OPAMFIHVSA-N 460.958 4.246 0 40 JIAB COc1ccc(Nc2nc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cs2)cc1 23936138 DSNCWNAVPOMUGK-LFIBNONCSA-N 470.620 4.014 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N(C)[C@@H](C)c3ccc(F)cc3)c2c1C 24528000 KNRBABXSYNVABZ-INIZCTEOSA-N 472.586 4.345 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(Cl)c[nH]2)c1 25194965 WDADAJWOEFEYMC-UHFFFAOYSA-N 496.372 4.332 0 40 JIAB Cc1c(OC(=O)CCn2cnc3ccccc3c2=O)ccc2c(-c3ccccc3)cc(=O)oc12 32494801 DGEWOKULOOBVSL-UHFFFAOYSA-N 452.466 4.474 0 40 JIAB CN(CC(=O)Nc1sccc1C(N)=O)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 32718948 RYLAQIAZGBHCQV-UHFFFAOYSA-N 494.020 4.483 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)cc1OC 33311960 ZQAZQNYXICVJGC-GOSISDBHSA-N 462.550 4.380 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 33643673 OYRYIHGLVZWAHY-LBPRGKRZSA-N 479.940 4.451 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)cc1 33706816 NWWMLXOGIHRZCL-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 33731098 MSWLIDALTRSWIF-VAWYXSNFSA-N 482.009 4.486 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)cc2)cc1 33743890 GDNBOCHOVIEARK-FYJGNVAPSA-N 459.458 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2)cc1C 34689420 XAXCXGNVWMMXOM-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)c1C 36489973 VZSVCDBVIFERRD-UHFFFAOYSA-N 480.996 4.327 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)CNc2cccc(C(=O)N(C)C)c2)sc2c1CC[C@H](C)C2 40057105 MSDBCVGKHGEFKK-HNNXBMFYSA-N 457.596 4.191 0 40 JIAB COc1cc2ncn(CCCC(=O)Nc3ccc(N4CCCCC4)c(Cl)c3)c(=O)c2cc1OC 40156222 WBXGAVGPLLVXLZ-UHFFFAOYSA-N 484.984 4.476 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089783 AUSPZORXPMZBRC-UHFFFAOYSA-N 481.940 4.030 0 40 JIAB CCc1ccc(-c2cc3c(O)nnc(SCC(=O)NCc4ccc(SC)cc4)n3n2)cc1 44165965 CBZYTPCICOUKBZ-UHFFFAOYSA-N 465.604 4.190 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1 51316136 PODMXZQXDNVCBK-UHFFFAOYSA-N 451.885 4.200 0 40 JIAB Cc1[nH]c2ccc(C(=O)N3CCN(CC(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)cc2c1C 57292063 NXQBVWRYMDIPEP-UHFFFAOYSA-N 474.483 4.080 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(OC)c3)nc3ccsc3c2=O)c1 57426143 MJSXGVMRWVZOAD-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472907 AMUQMEGTJRPREM-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnn3c(-c4ccc5c(c4)OCO5)ccnc23)CC1 65026750 WIXYPTUMPUCRCK-UHFFFAOYSA-N 475.936 4.049 0 40 JIAB COc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O 67217982 LHFYJZLZOSOENF-UHFFFAOYSA-N 476.341 4.168 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)c(C)c1 67318342 NEGIBQBRLMWQAA-UHFFFAOYSA-N 451.486 4.369 0 40 JIAB CCOc1cc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)ccc1OC 71768597 IZCBRJIITGXTLX-UHFFFAOYSA-N 496.527 4.322 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 89350793 YANKMAXRYKHJJN-UHFFFAOYSA-N 495.439 4.295 0 40 JIAB CCc1cccc(CC)c1N(COC)C(=O)Cn1c([C@H]2CCCN2C(C)=O)nc2ccccc21 95464585 YRAROUKZTOUALS-XMMPIXPASA-N 462.594 4.482 0 40 JIAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@@H]4CCCC[C@@H]4OCc4ccccc4)c3)cc21 95945774 HRPPVPLCXCFENS-VWNXMTODSA-N 456.546 4.186 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)cc1 100212436 GHNGAUZSLLTQRK-GBXYDCMPSA-N 497.982 4.366 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3)C(=O)[C@@H]2C1 101467482 SAOYEBSVQYIHDU-WDJPJFJCSA-N 472.541 4.108 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102530199 HLDUULFYYIYIHB-NLCRGRMESA-N 470.525 4.063 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 102865214 MGGJRQLYRZQVQO-XIFQGDJWSA-N 472.534 4.040 0 40 JIAB COC(=O)c1cn(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)c2ccccc12 222622719 GZGALXGNJMZZLM-XMMPIXPASA-N 490.537 4.033 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 222840465 GKHHLQBOTZOOEF-AREMUKBSSA-N 492.641 4.323 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1 223990858 RBNHLUPXCWUWPC-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1 224325196 LIFWSWLKVIUJQS-JYBCESJWSA-N 450.560 4.420 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 224813903 OYKSHPVOBHTMOS-UHFFFAOYSA-N 474.529 4.048 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 224913063 RMDULPPUMNIBPN-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(OC)c(C)c1 225391901 LMBRLGHCVCBOFG-VQIMIIECSA-N 453.004 4.387 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225450850 MQBJHYVXXBKWNN-FCHUYYIVSA-N 483.663 4.495 0 40 JIAB Cc1ccccc1CN1C(=O)CCCC[C@@H]2N(C(=O)c3ccc(-n4cccn4)nc3)CC[C@@]21C 257209255 BPQOHMMUUAGHFX-HOFKKMOUSA-N 457.578 4.152 0 40 JIAB Cc1ccc(Nc2nccc(C3CCC(CNC(=O)[C@@H](N)Cc4ccc(F)cc4)CC3)n2)nc1 257219973 DJALPQAPMPPBCL-AOMIVXANSA-N 462.573 4.023 0 40 JIAB CCn1cnc2cc(NC(=O)C[C@H]3CCCN(C(=O)c4ccccc4Cn4cccn4)C3)ccc21 257259355 KXYIAOYVZCOHNV-HXUWFJFHSA-N 470.577 4.182 0 40 JIAB O=C(O)c1sc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1CCc1ccc(F)cc1 257277488 NYDSSWYIGHRUHG-IBGZPJMESA-N 478.542 4.431 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1Cl 260844140 FLMFBIKYFYBFLI-CQSZACIVSA-N 458.967 4.394 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]21 408655851 RYAMORXONXVREA-IIZJSDIPSA-N 450.922 4.166 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 408655930 SGMMBVURCRSQMK-SPKLELGKSA-N 477.369 4.492 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408657001 ICQIQYGAZRNPJJ-HJNYFJLDSA-N 474.557 4.250 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408662993 NEWPKNVWTXOVOY-FHQRFLIISA-N 492.959 4.142 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(OC)c1 408667085 JBPFCVPOCYZPJO-UHFFFAOYSA-N 488.846 4.277 0 40 JIAB O=C(CN1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccccc1 408671259 KGEBMMGMWBLAIN-QQNJPBSNSA-N 487.353 4.024 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)CC1 409116938 MOXQXUUEMNPYQX-UHFFFAOYSA-N 490.840 4.070 0 40 JIAB Cc1ccc(OCc2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1 409158405 RDHUFJVRHFBVFB-UHFFFAOYSA-N 481.315 4.336 0 40 JIAB CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3ncccc23)C1 585262001 HKVGSRWTPIMMCS-QHCPKHFHSA-N 467.573 4.340 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)COc3cccc(F)c3)C2)C1=O 643561207 BXESNXYREYGVAC-HHHXNRCGSA-N 468.569 4.077 0 40 JIAB Cc1cncc([C@H]2CCCN2C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 1587748596 YSCGWGGYDITYPE-JOCHJYFZSA-N 457.502 4.446 0 40 JIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)c1nc(N)nc(N(C)C)n1 1615610068 OSBSVTPNYOESKI-YIQZXQSLSA-N 482.544 4.178 0 40 JIAB Cn1c(SCC(=O)NCCc2ccccc2)nnc1-c1cc2cc(Br)ccc2o1 633946 JVPGWDDGDJBMFC-UHFFFAOYSA-N 471.380 4.442 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2F)c1C 871437 YGBCPAZKXOIKLX-UHFFFAOYSA-N 456.451 4.216 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 926377 YGWXSOKYPIWXEW-UHFFFAOYSA-N 468.536 4.213 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376208 AJLQTTHRUONBGH-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2149764 ZOLDKQDCSXFCGP-UHFFFAOYSA-N 489.480 4.281 0 40 JIAB biogenic O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccccc1Br 2362937 ZOEHDNBCYUNGHE-UHFFFAOYSA-N 467.352 4.218 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)sc2c1CCCC2 2434186 ONBZJJKZKOORNY-UHFFFAOYSA-N 468.575 4.369 0 40 JIAB O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccco1 2967557 HQKYKZSNRKTSJO-OAQYLSRUSA-N 476.533 4.407 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1 3255907 SHOTWGOGEXBCBE-UHFFFAOYSA-N 465.918 4.468 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCc3ccccc32)c1 3319221 KTQORZSGLYXMEH-UHFFFAOYSA-N 498.988 4.301 0 40 JIAB CN(CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3390842 XHTFDOZCQMZNSB-UHFFFAOYSA-N 479.789 4.189 0 40 JIAB CCOC(=O)CCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C(C)C 3482649 NYJUOKRRKUJHMX-UHFFFAOYSA-N 467.591 4.061 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@H](C(=O)O)[C@]12C 4293053 TYJGMEXGUFXJFA-TYLRRXNASA-N 476.610 4.425 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(C)c1 6078366 MDJWLKYROAPZMD-UHFFFAOYSA-N 466.607 4.106 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc(-c2ccccc2)cc1 8624413 BQIDSGMJXRDYJV-HMILPKGGSA-N 453.542 4.314 0 40 JIAB O=C(CN1CCC(n2nnc(-c3cccs3)n2)CC1)Nc1ccc(Oc2ccccc2)cc1 8694529 XRAARDKAXPTEJC-UHFFFAOYSA-N 460.563 4.470 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccccc2Br)c1 8718605 FXFBQLVZLNMXIK-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB Cc1nc(C2(NC(=O)c3cccc(S(=O)(=O)N(C)c4cccc(Cl)c4)c3)CCCCC2)no1 8728591 DXWOWUFVTLWUFG-UHFFFAOYSA-N 488.997 4.446 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1 8778046 MIMYCQKNHUUJII-HSZRJFAPSA-N 451.567 4.152 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 8875145 GNZYFYSPZHPHAM-WMRWHDLOSA-N 477.542 4.268 0 40 JIAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1ccc(Cl)cc1 8895341 JJPFGJCTSXCDDV-HNNXBMFYSA-N 485.997 4.101 0 40 JIAB COc1ccc(Cc2nc3c4c(C)c(C)n(-c5ccc(Br)cn5)c4ncn3n2)cc1OC 9061032 WQIVTDRRNDIMBP-UHFFFAOYSA-N 493.365 4.451 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)cc1 9127178 PKHIFLVJJOMMOC-UHFFFAOYSA-N 498.568 4.031 0 40 JIAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)CSCc3ccccc3)s2)CC1=O 9198661 UXFOPBRDGDQDCR-GOSISDBHSA-N 452.605 4.493 0 40 JIAB CCc1ccc(-n2c(SCC(=O)NCCc3ccc(OC)cc3)nnc2-c2ccncc2)cc1 9207001 KJAFTWNWFCKIKT-UHFFFAOYSA-N 473.602 4.351 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Cl)cc2)cc1Br 9237787 UPVJZBUPORNUKC-DLBZAZTESA-N 494.802 4.409 0 40 JIAB COc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238367 NWVJBDUNMPLQOS-RTWAWAEBSA-N 461.522 4.491 0 40 JIAB CC(C)Cn1c(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)nc2ccccc21 9349753 PURHVZFPWSKRCS-UHFFFAOYSA-N 457.621 4.380 0 40 JIAB CCCCC(=O)N[C@](Nc1nc2ccc(C(=O)OCC)cc2s1)(C(=O)OCC)C(F)(F)F 9359616 JMKHHZILIIVGHO-IBGZPJMESA-N 475.489 4.013 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(F)cc3)scc12 9381494 UBSMPNDBGXHNIM-UHFFFAOYSA-N 455.442 4.154 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 9390398 DRJSGNLBEIQQTJ-UHFFFAOYSA-N 493.610 4.107 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cc(C(C)(C)C)no1)n2CC 9467034 MVMRSLGFODDDPF-UHFFFAOYSA-N 493.655 4.103 0 40 JIAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9612935 VNBKMQNSYWVRPU-RUZDIDTESA-N 481.455 4.486 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 9633367 LMWSHMGFSKMMNV-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB CC1(C)Cc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(N)=O)C(C)(C)N1 9639645 HHOGFEXAXSZKGS-UHFFFAOYSA-N 456.395 4.331 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc1C 9707420 QSNNFVBEGKOCLW-UHFFFAOYSA-N 463.559 4.429 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)cc1 9708048 RKUFZCFDPAHJFE-UHFFFAOYSA-N 459.499 4.220 0 40 JIAB C[C@H](Sc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)C(=O)N1CCNC1=O 9846596 GQVDZSPZQUYAFG-AWEZNQCLSA-N 496.559 4.447 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1)S(C)(=O)=O 10010054 FBKWOAQKVWCCIL-UHFFFAOYSA-N 486.977 4.374 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(F)cc2)cc1OC 10034893 DPGSZWCRCYBNGI-UHFFFAOYSA-N 492.956 4.008 0 40 JIAB COc1ccccc1N1C(=S)N[C@@H](c2ccc(C(=O)O)cc2)C(C(=O)Nc2cc(C)on2)=C1C 10355120 WKRPCSHDXKZMIT-NRFANRHFSA-N 478.530 4.038 0 40 JIAB Cn1ccnc1Sc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 10423917 VEZCHNZNOUXLHD-UHFFFAOYSA-N 470.620 4.388 0 40 JIAB COc1ccc2c(COC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CCCC3)cc(=O)oc2c1 10738650 XOMXORSXCCNADV-UHFFFAOYSA-N 476.934 4.285 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)CC1=O 11249618 CPXSCGQJZLHTMV-ZDUSSCGKSA-N 462.333 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1 11417420 HZKOJIWGAUFNMZ-FQEVSTJZSA-N 478.014 4.107 0 40 JIAB O=C(CNc1ccc(Br)c(C(F)(F)F)c1)Nc1cccc(C(=O)NC2CC2)c1 11550725 IKWSVFVPRUJYEM-UHFFFAOYSA-N 456.262 4.411 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H](C)c3ccccc3)c12 11696227 BOOXXUQFMQJTBT-CRAIPNDOSA-N 480.615 4.319 0 40 JIAB O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1cccc(Cl)c1 12377437 GCCDWTBLYKNDPV-UHFFFAOYSA-N 471.944 4.492 0 40 JIAB biogenic,in-vitro Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1 12477061 BUXALASTIDNVDN-OAQYLSRUSA-N 493.633 4.052 0 40 JIAB Cc1ccc(C)c(-n2c(-c3ccccc3Cl)nn(CN(C)[C@@H]3CCS(=O)(=O)C3)c2=S)c1 12564798 WSQVKDDUKKCJNX-QGZVFWFLSA-N 477.055 4.417 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1-c1ncc(-c2ccccc2)o1 12779412 AXEAZILDCJVICQ-UHFFFAOYSA-N 489.553 4.282 0 40 JIAB COc1ccc(NC(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl 12920333 CJLLWMPZCCBWNC-AWEZNQCLSA-N 456.896 4.302 0 40 JIAB CCOc1ccc(NC(=O)CN[C@H](C)c2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 12936206 JHRQLEFDQBTZKL-LJQANCHMSA-N 481.618 4.312 0 40 JIAB CCOC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(F)cc2F)sc(C)c1C 13136966 HZAPDOJMEFEWLW-QGZVFWFLSA-N 465.547 4.251 0 40 JIAB aggregator COc1ccccc1CN(C)C(=O)NC[C@@H]1CCC[C@@H](CNC(=O)N(C)Cc2ccccc2OC)C1 13146048 DSWJXZDCWAWNKM-FGZHOGPDSA-N 496.652 4.493 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N4CCc5ccccc5C4)n12)CC[C@@H](C)C3 13499721 TZUMYKFMIYTEHN-CQSZACIVSA-N 463.632 4.449 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1F 13506854 JNQZLGPJKXBNQT-VWLOTQADSA-N 477.536 4.290 0 40 JIAB CCCc1cc(=O)oc2cc(OCC(=O)Nc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12 13593402 KKJHRSWITPRHHG-UHFFFAOYSA-N 461.898 4.442 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 13646682 JYDMUQLFMXFZSR-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB C[C@H](Oc1ccccc1C(=O)NCc1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 14184928 KKNBFGSRDHIZGZ-SFHVURJKSA-N 457.530 4.148 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1cccs1 14354069 ZCICAQSVIZXGSM-UHFFFAOYSA-N 486.512 4.413 0 40 JIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 14400317 NZLAZACHEBYGFH-XMMPIXPASA-N 492.572 4.481 0 40 JIAB COCc1cc(C)nc2c1C(=O)N[C@H](c1cc3c(cc1Br)OCO3)N2Cc1ccccc1 15022867 SAHAJEODXVZHAZ-QFIPXVFZSA-N 496.361 4.476 0 40 JIAB O=C(CCNC(=O)c1ccco1)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 15525444 UCFDRJFTAASJPQ-UHFFFAOYSA-N 482.345 4.146 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CN2CCCc3ccccc32)cc1 19932721 NRMSNDBOZJJHSI-UHFFFAOYSA-N 455.558 4.364 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1 19972919 SKDIFQHWWMCFBA-SANMLTNESA-N 499.663 4.360 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)c(C)c1 20004563 IFKHJNABIHOUES-QFIPXVFZSA-N 458.530 4.418 0 40 JIAB COc1cc([C@@H]2C3=C(COC3=O)Nc3[nH]nc(-c4ccc(Br)cc4)c32)cc(OC)c1OC 20086612 HJUCMOGKJAKWIM-QGZVFWFLSA-N 498.333 4.233 0 40 JIAB COc1ccc(CN(C)C(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 20107285 OKTXZZMCGSQQGV-UHFFFAOYSA-N 489.421 4.215 0 40 JIAB CCOC(=O)c1c(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)sc(C)c1C 20168060 RPRCNYMAYVQJTB-UHFFFAOYSA-N 458.492 4.081 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20485089 VIXIWBBJCPRMHH-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB COc1cccc(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 22232196 UPPMYHUYJXKCKI-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CCCOc1ccc(C(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)cc1 22536516 YUKKZDMNBMKOJL-UHFFFAOYSA-N 454.567 4.323 0 40 JIAB Brc1ccc(-c2nnc(CN3CCN(Cc4nc5ccccc5s4)CC3)o2)s1 23248897 BUVHOOJZNAMBFJ-UHFFFAOYSA-N 476.425 4.488 0 40 JIAB CC(C)Oc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608657 QSWZVYIFUHBGLG-UHFFFAOYSA-N 450.988 4.308 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NC1CCN(C(=O)c2ccoc2)CC1 25520028 OBDGMTNMHPCWQW-UHFFFAOYSA-N 487.585 4.040 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC 25611742 PKPCUKYJAZIJGZ-JOCHJYFZSA-N 472.607 4.246 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCCC1 26115379 QCJUWRKBPXKFGQ-UHFFFAOYSA-N 487.647 4.071 0 40 JIAB CCCCCCn1c(SCC(=O)NCCOc2ccccc2OC)nc2ccccc2c1=O 27125023 MRTBATZCLFZVIK-UHFFFAOYSA-N 469.607 4.273 0 40 JIAB Cc1cc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@]23C)ccc1Br 29753864 PDZBVHPWTMGRTA-JOCHJYFZSA-N 456.340 4.085 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3noc(-c4cccc(F)c4)n3)c2)cc1 32609952 SIXGAJPZMZSMEE-UHFFFAOYSA-N 452.467 4.302 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc3c(s2)CCCCCC3)N2CCOCC2)cc1OC 32688911 SFNUAPRXZGSHJJ-FQEVSTJZSA-N 458.624 4.228 0 40 JIAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 32899124 ZJYMICYFRFMACK-ZACQAIPSSA-N 450.551 4.465 0 40 JIAB COc1ccc(-c2c[nH]c3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)ncnc23)cc1 33169973 HJPNOSBJERGBEC-UHFFFAOYSA-N 477.565 4.214 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2c(C)cccc2C)CC1 33170183 JUUMXYHXRLGXTJ-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1 33684093 WSFAXBBYOMTFDA-DEDYPNTBSA-N 459.458 4.108 0 40 JIAB Cc1noc([C@@H]2CCCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)C2)n1 40156376 SXOGZWDYOLZTNA-LJQANCHMSA-N 476.606 4.266 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 44839385 SKQZCYHHAOLCTF-NFBKMPQASA-N 454.617 4.363 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44849296 MMJOGKXTINTDCP-INIZCTEOSA-N 469.003 4.171 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)NCc4ccc(F)cc4)c3)cc2)cc1 49422053 RNUJBOJCIPRIKW-UHFFFAOYSA-N 472.520 4.190 0 40 JIAB O=C1c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2OCC[C@H]2CCCCN12 49464355 NGVJTQKOHXNVJB-CYBMUJFWSA-N 471.398 4.089 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)N1CCN(c2ccccc2F)CC1 57487294 UXMSMTFLMYTPNP-UHFFFAOYSA-N 465.916 4.346 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)cc(Cl)c3)c2=O)c1 57490268 HBEBCRQXAKDBRH-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)n1 59313176 WULXWIAWRYKVMN-UHFFFAOYSA-N 477.011 4.420 0 40 JIAB CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(Cc4ccc(Cl)cc4)c(=O)n3c2c1 64587917 ATCVDOGKWGQIJJ-KRWDZBQOSA-N 496.011 4.087 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3Cl)n(Cc3cccs3)c(=O)c21 64817529 JRAMKYYBTVOZOF-UHFFFAOYSA-N 474.011 4.415 0 40 JIAB Cc1cc(NC(=O)c2nnn(CC(=O)Nc3ccc(Cl)cc3)c2C)ccc1Br 67322426 ATGLBZSPOXRUIM-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB Cc1cc(NC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)ccc1N1CCN(C)CC1 69519957 IKZAEKLHERFLGB-UHFFFAOYSA-N 499.537 4.390 0 40 JIAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1OC 100892497 KLTFJOVUNZCQKF-GOSISDBHSA-N 471.355 4.039 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(Cl)c3)C2)cc1 139042730 ZEXSGCAPDHHLKK-SFHVURJKSA-N 486.952 4.140 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 222426041 TZGISSIFXJMUTL-LCDLLCBDSA-N 493.357 4.233 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 222640214 GHVDRNXNDMDWPB-JOCHJYFZSA-N 499.380 4.353 0 40 JIAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1ccc(OC)c(C)c1 223140073 DBUYUILERSOTKP-LJQANCHMSA-N 450.988 4.323 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 223174415 ITNFXJUNPAKTRT-SANMLTNESA-N 486.612 4.475 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1 223968549 UZMZRMHURQCINY-ZTCOLXNVSA-N 461.591 4.198 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 224175496 DYLBHUDVPXWFFS-ZDUSSCGKSA-N 479.813 4.305 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3cc(C)ccc32)cc1 224508386 NZPULIOKAHPZDR-SANMLTNESA-N 494.613 4.072 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224510865 HCIHMSQZBVEZDL-JOCHJYFZSA-N 498.476 4.450 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCCC1 224809890 OQEZQCMOJGABAL-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225105890 FHPZUIFDGCOVQH-VQTJNVASSA-N 483.030 4.478 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c2ccccc2O1 225654618 GUDNXSLLBFYILC-NRFANRHFSA-N 474.623 4.077 0 40 JIAB Cc1cc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4C(=O)OC(C)(C)C)CC3)n2)[nH]n1 257202182 AKUIQAUNDACIKI-FQEVSTJZSA-N 468.602 4.352 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)c1 257204532 AVBKRWMHBVTZNX-HHHXNRCGSA-N 472.545 4.113 0 40 JIAB CC(C)c1nnc(CCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)o1 257262055 LJVVERBWENNDPS-FEDNAFIGSA-N 497.592 4.281 0 40 JIAB CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)CCN(Cc2ccccc2)CC1 257264849 LWGLIIZEKIPSAW-RUZDIDTESA-N 459.634 4.201 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@@H]3C)C2)cc1 260728413 AYHLDAPKWZJUJC-IRXDYDNUSA-N 477.424 4.136 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)c(OC)c1 408560829 QGZJMDLOSNXMKJ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1ccc(Cl)c(Cl)c1 408594834 QXKXXCYEFDUHMU-UHFFFAOYSA-N 494.400 4.217 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)c2ccccc2)cc1 408613750 XUSJFCHADNJJIS-UHFFFAOYSA-N 495.601 4.058 0 40 JIAB CCc1nc(S/C(=C\c2cc(Br)c(OC)c(Br)c2)C(=O)O)n[nH]1 408631341 HTZOEGGQMHANKU-POHAHGRESA-N 463.151 4.119 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c(C)c1 408636072 RFIGODSFVLCTJO-UHFFFAOYSA-N 454.548 4.493 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667744 KIXNPSKEKGDZCQ-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408670079 WODZVFGEIHRWQQ-PBFVBANWSA-N 486.446 4.036 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)cc2F)CC1 408700153 BITBFNIRQDRATR-UHFFFAOYSA-N 452.523 4.136 0 40 JIAB O=c1/c(=C\c2ccncc2)sc2n1[C@H](c1ccc(Cl)cc1)C1=C(N=2)c2ccccc2CC1 408839109 NCNYFCGXZOYPEB-WLGHQHAYSA-N 455.970 4.367 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OC)c(OC)c3)C2=O)cc1 409150421 CAUUQUSRFUZJMN-YVLHZVERSA-N 462.911 4.041 0 40 JIAB O=C(O)c1cccc(Cn2cc(/C=C3/NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)c1 409252209 WSBHLTPCGJDPGP-OEAKJJBVSA-N 451.482 4.481 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@@H]12 409343295 DWXJUSQMGXUPKL-BMYUDADPSA-N 479.532 4.392 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3F)o2)sc(C(C)=O)c1C 409387000 YKWWHGXBCOXFBW-UHFFFAOYSA-N 493.538 4.268 0 40 JIAB CCO[C@H]1C[C@](CO)(NC(=O)c2cc(-c3ccccc3Cl)n(-c3ccccc3)n2)C1(C)C 1634209868 BLWOPTIGNTYVLN-WIOPSUGQSA-N 453.970 4.489 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCc2cnn(C)c2)Cc2ccccc21 2037912783 CVEKZMRQUGRLAI-UHFFFAOYSA-N 481.685 4.122 0 40 JIAB COc1ccccc1CN1C(=O)N(c2ccccc2)[C@H](n2oc(=O)n(-c3ccccc3)c2=O)C1(C)C 1315125 NODBAVSPDSTFAP-HSZRJFAPSA-N 486.528 4.020 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCN1C(=O)c2ccccc2C1=O 2202783 STKJPMXASUTCHS-UHFFFAOYSA-N 455.308 4.336 0 40 JIAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2413862 AEKGVOXGALTOFV-HXOBKFHXSA-N 479.529 4.160 0 40 JIAB O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1 3254564 IXGBAZVHXIFHNQ-UHFFFAOYSA-N 478.932 4.203 0 40 JIAB O=C(COC(=O)c1ccccc1I)NC(c1ccccc1)c1ccccc1 3287955 DRPPZHQJVGBSJE-UHFFFAOYSA-N 471.294 4.354 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N[C@@H](C)c4ccccc4)cc3C2=O)c1 3376961 NURPCVHRBUFUHI-SFHVURJKSA-N 456.498 4.138 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@H]3CS[C@]4(c5ccc(F)cc5)CCC(=O)N34)c2cc1C 3398342 JKZOYMTVAXDFOS-NLFFAJNJSA-N 467.518 4.183 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(c2ccc(F)cc2)CC1 6189374 UJADCNQMCCCVTM-UHFFFAOYSA-N 479.986 4.304 0 40 JIAB CCOc1ccccc1Nc1nnc(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)s1 8720664 ZTEBSSBGRAYDGW-LJQANCHMSA-N 456.593 4.373 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)C3CCCCC3)sc2NCc2cccnc2)cc1 8826427 HVLIMMIXXAAVRG-UHFFFAOYSA-N 491.660 4.398 0 40 JIAB COc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 8831018 MMHMWCLBUGGUFY-UHFFFAOYSA-N 461.499 4.401 0 40 JIAB Cc1c(CC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8878314 CDLPQSANCDOFFF-UHFFFAOYSA-N 489.568 4.393 0 40 JIAB biogenic COc1ccc(-c2noc(CN(C(=O)c3ccc(Br)o3)C(C)C)n2)cc1OC 9095331 JZQBQQLGSDEOMK-UHFFFAOYSA-N 450.289 4.160 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1F 9168202 WECCAXUPZFVXTQ-UHFFFAOYSA-N 450.532 4.043 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(OC)c2)cc1 9287953 IWYNOEMVISANGS-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccccc3)C2)cc1 9380797 OXZDAEXKQHIBLS-QFIPXVFZSA-N 490.006 4.252 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c(OC)c1 9404174 XUDZQAFCEPVXEC-UHFFFAOYSA-N 487.603 4.254 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 9416342 KHTRRLHWLUWLBZ-PKTZIBPZSA-N 490.629 4.307 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccc(OC)c(OC)c2)cc1 9431223 VRKJGYPNYPXUGU-AREMUKBSSA-N 499.585 4.066 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1 9517678 DSPSRKJYMLGYIO-UHFFFAOYSA-N 467.938 4.376 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)[C@@H](c3ccco3)C2)cc1 9546768 HHXFNIRQXHCHLC-IEBWSBKVSA-N 499.618 4.201 0 40 JIAB Cc1ccc(C)c(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1 9569058 WHNDIHAIXXIALN-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1C(=O)c1ccccc1 9599544 JKCNIGALOBDJQV-UHFFFAOYSA-N 472.360 4.483 0 40 JIAB CCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(oc3ccccc32)c1=O 9751617 LNBYCTPNWTYGCS-UHFFFAOYSA-N 453.520 4.301 0 40 JIAB CCOc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1 9913540 PBVBYZKKTYBLKK-UHFFFAOYSA-N 459.593 4.051 0 40 JIAB C[C@@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10530160 CZSYCHQIBAXSPH-CQSZACIVSA-N 485.389 4.352 0 40 JIAB O=C(c1ccccc1Oc1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11003820 QDLCKJIVBJFVIJ-UHFFFAOYSA-N 454.523 4.155 0 40 JIAB COc1cccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)c1 11142162 VPUPWKLKIYVRAU-XMMPIXPASA-N 470.635 4.385 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)C[C@H](C)O4)on2)sc2c1CCCC2 11914763 DOTLLPYHQMCKNQ-AWEZNQCLSA-N 481.574 4.234 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12541741 JRBOTKUZXFQIJV-UHFFFAOYSA-N 498.634 4.458 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)cc1 12596605 PEIONSJPRDCICO-UHFFFAOYSA-N 468.966 4.488 0 40 JIAB CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccco3)n2Cc2ccc3c(c2)OCO3)c1 12654156 AYNAJCLYKQMDIJ-VHXPQNKSSA-N 483.571 4.069 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12729654 GVTIRXCNVMOAQV-PKTZIBPZSA-N 458.002 4.056 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@H](c3ccco3)C2)cc1 12766079 FUPHGPLPPXPDEU-QFIPXVFZSA-N 458.470 4.460 0 40 JIAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N[C@@H](c1ccc(F)cc1)c1cccs1 12798450 WSMPUCUCPVIYLD-NRFANRHFSA-N 487.603 4.445 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cc2c(cc1Cl)OCO2 12806730 DYRQETYCEWHQHK-UHFFFAOYSA-N 486.933 4.081 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)N(C(C)C)C2CCCCC2)n1Cc1ccccc1 12999499 ZUVRPGQXQLNKSY-UHFFFAOYSA-N 458.628 4.094 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccco1 13102155 JERWGOPSPXSKDS-UHFFFAOYSA-N 491.875 4.386 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc(-c2ccc(Br)cc2)nc2ccccc12 13112455 ZFDABEGAXORZOJ-GFCCVEGCSA-N 459.369 4.386 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)c2c1C 13134793 TZVIPMNCXTVVIP-NSHDSACASA-N 459.549 4.333 0 40 JIAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500868 SGSWVYDSGNRMSY-XZOQPEGZSA-N 464.614 4.461 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 13513548 TYBZOAZCXDCTRB-GOSISDBHSA-N 463.939 4.034 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 13562483 AFUYZNIFRDIPLB-HDICACEKSA-N 478.618 4.474 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1Cl 13584768 LOEPAFHXRUTSRQ-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)cc1OC 13943814 GUKBWHKRJYQQOZ-GDLZYMKVSA-N 497.595 4.408 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3OC)cc2)cc1 14006538 RFGYVUPPLMYKBM-QGZVFWFLSA-N 470.547 4.301 0 40 JIAB COc1cc(C)c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1OC 14095627 KDPHHJARTNXZNT-UHFFFAOYSA-N 466.559 4.012 0 40 JIAB CCOc1cc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1OCC(=O)N1CCCCC1 14238989 IMMPWASILBMAQS-UHFFFAOYSA-N 467.591 4.359 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 14792909 KJWBOBVLSNZHMS-IBGZPJMESA-N 477.586 4.214 0 40 JIAB Cc1nc(COc2ccc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)cc2)cs1 15091218 RKHPZJZVWSTUAH-UHFFFAOYSA-N 459.593 4.360 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 15882438 PQLKRUSBSXFFBC-UHFFFAOYSA-N 478.599 4.060 0 40 JIAB COc1ccc(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1 15972661 CYFYLSKKHIEEQC-BTCOZLQPSA-N 472.383 4.268 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 15974857 HSNUGNKFSWWGTJ-NMLBUPMWSA-N 470.356 4.487 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(F)c(C(F)(F)F)c1 20022086 NWVITEGKDXXWBT-UHFFFAOYSA-N 474.476 4.345 0 40 JIAB CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20168997 DOPZPWKHDVKLFH-UHFFFAOYSA-N 481.599 4.424 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 20275067 XDGZZGVGRWEBMI-UHFFFAOYSA-N 458.970 4.012 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 20450358 DGWJMYSHKFQJEV-DEOSSOPVSA-N 472.994 4.329 0 40 JIAB O=C(NCCSCc1c(F)cccc1Cl)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20456595 TUDVZXFHVJILOQ-UHFFFAOYSA-N 471.019 4.068 0 40 JIAB COc1ccc(-n2c(=O)c(CCC(=O)OCC(=O)c3ccc(SC)cc3)nc3ccccc32)cc1 21741918 RESPAAJCOJOHHM-UHFFFAOYSA-N 488.565 4.475 0 40 JIAB O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 23827814 JPFQOGMNIIUXNB-UHFFFAOYSA-N 458.005 4.171 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 25536132 PJWRTHOEAGAAJI-ZOCZFRKYSA-N 480.989 4.254 0 40 JIAB O=S(=O)(Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1ccc2ccccc2c1 25784719 MVPFJMPIZYOQLX-UHFFFAOYSA-N 494.642 4.356 0 40 JIAB O=C(OCc1ncc(-c2ccc(Cl)cc2)o1)c1sccc1S(=O)(=O)N1CCCC1 25855834 ORBIYTCEEKOPOW-UHFFFAOYSA-N 452.941 4.198 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(C/C=C/c2ccccc2)CC1 26114300 FLEXUVDMGGENQE-XBXARRHUSA-N 467.616 4.020 0 40 JIAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 32118952 WJAYRCRZHJVFCU-UHFFFAOYSA-N 450.141 4.354 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640909 BBHHWVPIKRSTBO-PKOBYXMFSA-N 483.428 4.480 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCC(=O)Nc2ccccc2N2CCOCC2)c2ccccc2)cc1 32999785 RFIDSBJFNDOBAR-UHFFFAOYSA-N 479.602 4.056 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1 33326533 MTPQZCMWUJVUGX-FQEVSTJZSA-N 465.618 4.029 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC)cc1 33499240 JDLCZSYOXULOPQ-QGZVFWFLSA-N 495.605 4.005 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@H](C)S/C2=C/c2nc3ccccc3s2)cc1OC 33670212 HEUSSMAEMFHNJA-SRRANQMSSA-N 455.561 4.215 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@@H]3C2=O)cc1 36091214 NMRMDEFPEGIYCU-ZRBLBEILSA-N 474.538 4.246 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2cc(C)c(C)cc2C)C1 36128000 QHUSDFIPMXBBLX-MOPGFXCFSA-N 462.587 4.038 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1 38510766 DCQBMHVVBMRAFY-UHFFFAOYSA-N 486.597 4.434 0 40 JIAB COc1ccc(-c2noc(-c3ccc4c(=O)n(CCCc5ccccc5)c(=O)[nH]c4c3)n2)cc1OC 38652264 QBBDBDRTZMRLMO-UHFFFAOYSA-N 484.512 4.057 0 40 JIAB CCOc1ccc(-c2noc(CN3CCC[C@H](C(=O)Nc4ccc(Br)cn4)C3)n2)cc1 40149599 PUZREILTONDRID-INIZCTEOSA-N 486.370 4.144 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)N(CC(N)=O)Cc1ccc(Br)cc1 40152695 PXEYRQDTYJGHJW-UHFFFAOYSA-N 486.229 4.126 0 40 JIAB COc1ccc2[nH]cc(CCn3ccc4c(nnc5c(-c6ccc(F)cc6)c(C)nn54)c3=O)c2c1 40391988 YSARTLVHWRHXTJ-UHFFFAOYSA-N 468.492 4.286 0 40 JIAB C[C@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc2c(c1)OCCO2 58160760 OETUQBCZXHXQLC-NRFANRHFSA-N 472.589 4.219 0 40 JIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(I)cc1 62491816 NEFSGTGIPFEJRO-UHFFFAOYSA-N 489.279 4.071 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc(C)cc1 64817134 MIRVSSFBBZCTBR-UHFFFAOYSA-N 491.617 4.408 0 40 JIAB COc1cc([C@@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)c(OC)c2c1OCO2 66091497 IJCFBPGPJOLKPS-RTBURBONSA-N 489.532 4.158 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1)c1cccs1 70014815 VRPORFJXCCSRJT-UHFFFAOYSA-N 495.626 4.378 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C[C@@H](O)COc1ccc(C(C)=O)cc1)CC2 195541931 LQOXGXHYMADDCP-QDPGVEIFSA-N 461.558 4.294 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 218665433 KVMGRNUONWAVAG-WFXMLNOXSA-N 471.406 4.155 0 40 JIAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223203838 NQEGEFHVLDWMGY-DEOSSOPVSA-N 476.548 4.467 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 223317403 KILDOLPBERVONI-DEOSSOPVSA-N 450.966 4.495 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 223558178 DCHZGRPPYCASKQ-UHFFFAOYSA-N 466.603 4.086 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223560181 ZMZVTNXRRMKWBU-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 223786952 VPZPGHULBVXQMS-UHFFFAOYSA-N 479.042 4.200 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccccc1 223796341 PTTIRJUCBJFHQC-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224398109 PWJYZONMUGOQET-DEOSSOPVSA-N 493.579 4.068 0 40 JIAB Cc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1C 224486353 QZOIJIMOJNVJJI-ZDUSSCGKSA-N 450.973 4.100 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224818242 AWTSZVWNPBMYRO-UHFFFAOYSA-N 481.574 4.117 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1NS(C)(=O)=O 225471315 HXBKYRZBEZPUNG-MOPGFXCFSA-N 495.051 4.354 0 40 JIAB Cc1nccn1-c1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225745939 UCJSDKMVJZQTFP-UHFFFAOYSA-N 490.610 4.084 0 40 JIAB O=C(Nc1ccc2sncc2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082893 HWCBMFYADREGJL-ZDUSSCGKSA-N 480.409 4.098 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCCCC2)C1 257211887 CAXZAJJKEYSMPA-SANMLTNESA-N 488.625 4.387 0 40 JIAB CCOc1ccc(CN2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C 257256830 KNBDXBCCEWTQEH-QHCPKHFHSA-N 474.653 4.445 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257300241 RTPHEJXKFBMLPZ-QFIPXVFZSA-N 496.011 4.029 0 40 JIAB Cc1ccccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)CC1 257321403 WBNAQURMCWIUDV-UHFFFAOYSA-N 484.040 4.114 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)c1C 408614582 DXTZESCGSLPZID-FQEVSTJZSA-N 459.521 4.364 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408665203 OPNSSWVZDRQWJU-AJSBUHFISA-N 472.541 4.026 0 40 JIAB O=c1/c(=C\c2ccc3c(c2)OCO3)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 408826989 DYVXJWUEWYRRRA-JAYSWQADSA-N 482.536 4.187 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2CC)c1 409124317 BILRQISIBYDVRD-KRWDZBQOSA-N 495.605 4.087 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1)c1ccc2nc[nH]c2c1 620315548 ZVVJUUDRSDTFDL-UHFFFAOYSA-N 493.567 4.257 0 40 JIAB CCc1nc2ccccc2n1CCC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1 2037883998 MUEQJOCMOKUTKH-VWYPKUQYSA-N 488.676 4.442 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC 879954 BYKRBLYRQKWIHJ-MHZLTWQESA-N 476.598 4.451 0 40 JIAB biogenic CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccs2)n2c(s/c(=C/c3sccc3C)c2=O)=N1 1095705 RMMUXUAAOAGOSA-WVWKGNOCSA-N 492.647 4.410 0 40 JIAB COc1ccc(NC(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 1335885 QBFBXFDLSZBHBZ-UHFFFAOYSA-N 461.474 4.135 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(OC)cc1 1459646 JUQPRBCYCPXXLB-UHFFFAOYSA-N 481.545 4.206 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 2619358 DEJJBAAEEXCWSF-UHFFFAOYSA-N 487.541 4.352 0 40 JIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1C 2690193 PEISOMZMVDIVNT-UHFFFAOYSA-N 472.472 4.356 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1 2723421 NHYJSKJPUUTARH-AWEZNQCLSA-N 460.943 4.063 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccc(C(F)(F)F)c1 3273847 NSWNDUZPMFQELF-UHFFFAOYSA-N 469.481 4.310 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)OCC(=O)c2ccccc2)cc1 3276205 WOKLFTFXAUMRNO-DEOSSOPVSA-N 463.555 4.099 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2 3357041 DMURPMZZBKSWAM-INIZCTEOSA-N 491.544 4.110 0 40 JIAB CCOC(=O)c1c(NC(=O)CSC(=S)N(C)C)sc(Cc2ccc3c(c2)OCO3)c1C 3359991 CUIVERRAXHROAO-UHFFFAOYSA-N 480.633 4.071 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cc(Cl)ccc1N1CCOCC1 3413190 CRJAWJUTEVCIBS-UHFFFAOYSA-N 450.922 4.425 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1 3440952 VVRPKRYLURACMA-GOSISDBHSA-N 495.580 4.119 0 40 JIAB C[C@@H](CC[C@H](C)[n+]1cccc(I)c1)[n+]1cccc(I)c1 4777637 ADUOUZZQEMLFQK-KBPBESRZSA-N 494.158 4.073 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 5640760 PDIUZPBNLUNFFJ-QFIPXVFZSA-N 474.557 4.475 0 40 JIAB biogenic Cn1c(=O)c2c(nc(SCc3ccc(F)cc3Cl)n2Cc2cccc(Cl)c2)n(C)c1=O 8426044 LVKNPZZGFKKQEB-UHFFFAOYSA-N 479.364 4.220 0 40 JIAB biogenic CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(OC)cc3)c3ccc(F)cc3c2=O)cc1 8603885 RYPIIUDEAKCOTO-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 8768278 FDYSCGUNWJGPCR-MYDTUXCISA-N 473.891 4.241 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9209253 QXWHOJVUWFYPQQ-IBGZPJMESA-N 459.575 4.357 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1-c1nccs1 9254426 ZIJBSVKLMHTKOW-UHFFFAOYSA-N 485.993 4.482 0 40 JIAB CCn1c(SCC(=O)OCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cccs1 9283919 HIMCZOUUIJIULF-UHFFFAOYSA-N 452.561 4.454 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc1 9287882 RXOCCWZPWNTEJZ-FQEVSTJZSA-N 453.495 4.262 0 40 JIAB CC(C)C[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)c2ccccc2C1=O 9372902 RMNJVPCZLQCMLV-OAQYLSRUSA-N 473.495 4.065 0 40 JIAB CCCC(=O)Nc1scc2c(C(=O)OCC)nn(-c3ccc(C(F)(F)F)cc3)c(=O)c12 9381613 XRIVBBAAZAJUTR-UHFFFAOYSA-N 453.442 4.381 0 40 JIAB Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3cccs3)nc2n(C)c1=O 9411619 OKOXDXLWPUGDAQ-UHFFFAOYSA-N 464.494 4.067 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9594095 AMMMGLLCAMFNAU-KNTRCKAVSA-N 492.645 4.160 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1OCC 9662823 HZQUFXWHRHSOIR-CYBMUJFWSA-N 483.348 4.091 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)ccc21 9789973 BTYZMFUDLOVWIR-UHFFFAOYSA-N 486.594 4.106 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)NC[C@@H]4CCCO4)n3C)c3ccccc3n2)cc1 9795458 BEQFSGWXMNKBJV-IBGZPJMESA-N 473.602 4.393 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)on2)cc1 9847568 WWXABDYKMDTQGC-UHFFFAOYSA-N 490.589 4.107 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1cc(OC)cc(OC)c1 9855848 ZXPSEHKQFJVWMX-UHFFFAOYSA-N 470.525 4.451 0 40 JIAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)cc1 9906670 XDSJCABYZDBPQH-UHFFFAOYSA-N 461.547 4.181 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc2c(c1)CCCC2 10059168 PKCAXLSTDNRUEY-MUUNZHRXSA-N 455.510 4.302 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1Cl 10372210 LVHWPYDGCWBTMC-JTQLQIEISA-N 479.755 4.043 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2cccnc2Cl)sc2c1CC[C@H](C)C2 10801681 MMPFVEXRVIFQKR-NWDGAFQWSA-N 450.944 4.282 0 40 JIAB C[C@@H](c1nnc(SCC(=O)NCc2cccs2)n1-c1ccc(F)cc1)N1CCCCC1 11416199 RVQSPNASGBKKIX-INIZCTEOSA-N 459.616 4.423 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CC(=O)O[C@H](Cn2c3ccccc3c3ccccc32)C1 12249857 INFDPSIBOCUDSY-KRWDZBQOSA-N 484.961 4.073 0 40 JIAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc1O2 12409674 HVCYUOCGOUBESY-UHFFFAOYSA-N 476.451 4.069 0 40 JIAB Cc1cccc(C)c1N1C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc2S1(=O)=O 12414820 NSPVNLOMRUMIFS-UHFFFAOYSA-N 483.977 4.409 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@H]1c1cccc(OC)c1OC 12557321 FRNVVCNODVSNMQ-SFHVURJKSA-N 477.380 4.349 0 40 JIAB C[C@@H](NC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 12568580 PFTJWMHMECUPGN-HXOBKFHXSA-N 485.005 4.482 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1-c1ccc(F)cc1)N(C)C 12591469 ADNAPZDAZMHIDP-LBPRGKRZSA-N 479.484 4.081 0 40 JIAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(-c2cccc(N(C)C)c2)n1-c1ccc(Cl)c(Cl)c1 12632122 UIOCTIDFLGDUEV-LBPRGKRZSA-N 493.420 4.243 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(c3ccccc3)c3nc(C)cs3)C2)cc1 12805029 OMHSAOFWOWPCCG-SFHVURJKSA-N 471.604 4.226 0 40 JIAB Cc1ccccc1CN(C)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 12847135 XLBXCMGBOQAXAL-JOCHJYFZSA-N 478.618 4.080 0 40 JIAB COc1cc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc(OC)c1OC 13069633 PQULMIMAGJHGFQ-MDZDMXLPSA-N 488.899 4.438 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 13149892 XXMGURILVFLXGD-AREMUKBSSA-N 477.630 4.131 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1OC 13502225 UYDWIDQMGQCCKU-RUZDIDTESA-N 474.561 4.331 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507700 ZNKYXAWHQVMGEE-QFIPXVFZSA-N 485.631 4.351 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 14223996 QJMADUZYWSQJEE-UHFFFAOYSA-N 481.393 4.359 0 40 JIAB CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccco2)CC1 14369270 OKQLCVUFUGPNCY-UHFFFAOYSA-N 487.560 4.433 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)c1ccccc1 14792655 MJBUXYHVYBAILJ-FQEVSTJZSA-N 491.613 4.217 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1ccc(Cl)c(C(=O)O)c1 15022385 KBPJFIYXVFFGMX-UHFFFAOYSA-N 465.922 4.412 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccccc3Cl)/c(=N/NS(=O)(=O)c3ccccc3)oc12 15936961 OUKMFUWHDHIJAK-RWEWTDSWSA-N 483.933 4.141 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 16125059 SIPOBFHBIWKYHS-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB CCOc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NC4CCCCC4)nc32)cc1 17315339 KAVQVWGVQZNHSO-UHFFFAOYSA-N 490.676 4.455 0 40 JIAB COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCc4ccc(C)cc4)c(=S)[nH]c3c2c1 20331450 QWDNPJGBIHWFGK-UHFFFAOYSA-N 450.564 4.344 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 20452753 SEJDUYLFQVMRGD-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1OC 20454999 MMUIQBQDPVVBKM-OAHLLOKOSA-N 460.577 4.081 0 40 JIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 20461031 CWLKFUBZUPSUSI-UHFFFAOYSA-N 475.998 4.284 0 40 JIAB COc1ccc(CN2CCc3nc(SCC(=O)Nc4ccc(C)c(C)c4)nc(O)c3C2)cc1 20467747 WFZDLRZQYSLAMN-UHFFFAOYSA-N 464.591 4.097 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20734201 ZUMMFFZWKLPTSP-GOSISDBHSA-N 483.288 4.292 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 21940195 VVWGZVASOXGOFL-CQSZACIVSA-N 466.332 4.207 0 40 JIAB NC(=O)CCN(Cc1ccccc1)C(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 22060037 BGBNOCRMTJBYAZ-UHFFFAOYSA-N 491.642 4.051 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OCC)cc1C 22268460 FQKKPZPSBGILKO-QHCPKHFHSA-N 482.602 4.321 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 22306318 QHFZYEWJSMEAEK-QHCPKHFHSA-N 464.587 4.474 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613390 PRTHNDDOIQJVFK-KRWDZBQOSA-N 467.006 4.158 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1 27664579 GUVPDULJBJKCQF-UHFFFAOYSA-N 472.375 4.145 0 40 JIAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)Nc1ccc(C)cc1 29472407 RXUDPYMUYIWORX-UHFFFAOYSA-N 488.949 4.481 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 30174493 CIBAQIVMKLRCLS-HSZRJFAPSA-N 497.548 4.305 0 40 JIAB COc1ccc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1S(=O)(=O)Nc1ccccc1Cl 32148489 PNNLOWLURMCSOL-UHFFFAOYSA-N 497.964 4.291 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1 32640926 VQFWSVRBOQXBJR-ROUUACIJSA-N 469.401 4.172 0 40 JIAB COc1ccc(-c2cc3ncnc(NCC[C@@](O)(c4nccn4C)C(F)(F)F)c3s2)cc1 32927064 ICDNBSYGZCMHJO-HXUWFJFHSA-N 463.485 4.353 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(C)ccc2C)cc1 44792722 KXFUXQJHKHRZRG-UHFFFAOYSA-N 491.657 4.152 0 40 JIAB CCOC(=O)CCN(C[C@H]1CCCN1CC)C(=O)/C=C/c1ccc(OCc2csc(C)n2)cc1 48343344 BXSIMFAFTDQNNK-UQNNOOFXSA-N 485.650 4.310 0 40 JIAB O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(I)cn1 57313963 OHNIULZVXIZEAM-DHZHZOJOSA-N 475.311 4.473 0 40 JIAB O=C(Nc1nnc(NS(=O)(=O)c2ccccc2)s1)c1ccccc1CCc1ccccc1 58246389 DCYSHRJUCQUVBF-UHFFFAOYSA-N 464.572 4.376 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1C 67219035 IZACCGSPHRUSEF-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB CCc1ccc(-c2nc(C(=O)N3CCN([C@H](C(=O)OC)c4ccc(F)cc4)CC3)cs2)cc1 96936856 RJJYJPQGQVRTPN-QFIPXVFZSA-N 467.566 4.184 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1C 101164818 KIOHZVDKOXSEGJ-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 102546587 YPJRDMQHTFIOQP-PRHHBONVSA-N 490.774 4.386 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@@H]2C)CC1 222613312 YJEFRVQDTVVRSX-SFHVURJKSA-N 456.608 4.197 0 40 JIAB COc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 222957062 RXEKDPFUGHTNRW-SNVBAGLBSA-N 487.390 4.145 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)c1C 223418484 CBIIWPNLRJFSNC-DNQXCXABSA-N 450.608 4.328 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 223988302 XVGBYBZCQBDRPT-LOSJGSFVSA-N 468.586 4.462 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 224330772 NNRIPMKUNBPGEV-AREMUKBSSA-N 478.564 4.379 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCC2)cc1NC(=O)C(C)C 224804104 JNECGEPECREHNX-UHFFFAOYSA-N 461.653 4.077 0 40 JIAB CC(C)c1ccccc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224838850 KJDHGAVTOHANQE-UHFFFAOYSA-N 453.004 4.205 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 225514671 OGAGZRXPMXWONF-CYFREDJKSA-N 456.583 4.113 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225674620 BJQUZAYZPAZOJO-SFHVURJKSA-N 458.986 4.233 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(N(Cc4ccccc4)S(C)(=O)=O)cc3)s2)cc1 225706023 LTWIZWZXNPGWBH-UHFFFAOYSA-N 494.598 4.432 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(OC)c(OC)c1 225717653 WVENBYBJUNVQQX-MRXNPFEDSA-N 450.582 4.091 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)s1 225874555 VIROKIPBFLYKRT-UHFFFAOYSA-N 499.039 4.146 0 40 JIAB O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 245241193 YSDCQNVXTAGNPT-JYJNAYRXSA-N 498.347 4.226 0 40 JIAB COCCOCC(=O)N1CC[C@]2(C[C@@H]1c1ccccc1)CN(CC(C)C)C(=O)N2c1ccccc1 257240475 HTRFVBIAGDRJLE-NAKRPHOHSA-N 479.621 4.350 0 40 JIAB COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)cc1 257244194 IKHPSESDKHMXOS-SFHVURJKSA-N 468.517 4.149 0 40 JIAB CC(C)CCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Cl)ccc21 408601806 BSWALOZSPMFMBQ-UHFFFAOYSA-N 461.349 4.433 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408615328 OZLGRDAPRSVQAV-KRWDZBQOSA-N 478.014 4.149 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@H]2C1 408640182 HZDVAZPOJCGUMI-DJDZNOHASA-N 480.948 4.224 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408657192 GRBCDVGDZZZNOT-KPOBHBOGSA-N 468.937 4.370 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1OCC 408700842 MVCLYSRPMXXNRR-UHFFFAOYSA-N 450.866 4.308 0 40 JIAB O=C(c1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCN(c2ccccn2)CC1 408978655 NJKFGNAVHUFCLI-UHFFFAOYSA-N 473.540 4.111 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)cc(OC)c3O)C2=O)cc1 409100140 SRDICXAQQYOQFH-RQZCQDPDSA-N 462.911 4.128 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(Cl)ccc2C)C3=O)cc1 409178797 NLIJEPHPIUQFAL-UHFFFAOYSA-N 491.883 4.414 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(I)cc2)C1=O)Nc1cccc(F)c1 409231594 KFDFPJUODKWATH-OVCLIPMQSA-N 482.274 4.105 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccccc1Cl 409247346 NAGJECZXDXENSQ-OVCLIPMQSA-N 467.728 4.483 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)c(Cl)c1 409263409 KRYZRJFWGZADDZ-UHFFFAOYSA-N 475.792 4.054 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 409412159 SIQUIAACYMKNFS-UHFFFAOYSA-N 451.548 4.270 0 40 JIAB O=C(CCn1ncc2ccccc21)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573259 AFOMRZWYBLIFPD-UHFFFAOYSA-N 458.518 4.052 0 40 JIAB C[C@@H](CNC(=O)N1CCC([C@@H](O)c2cc(F)ccc2F)CC1)c1nc(-c2ccccc2)no1 1564473886 AIDKQYUIWZQTBQ-YCRPNKLZSA-N 456.493 4.274 0 40 JIAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4ccccc4C(F)(F)F)CCO3)n2)s1 2037834735 ISVRHLTZOUTJEW-MRXNPFEDSA-N 484.525 4.371 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccccc2OCc2ccccc2)n2nnnc2N1 646466 HWZBNRRJNYXLRX-DEOSSOPVSA-N 452.518 4.488 0 40 JIAB COC(=O)C(CC(=O)c1ccc(Br)cc1)(Cc1ccc(Br)cc1)C(=O)OC 717933 NCESUPIPKMXPOE-UHFFFAOYSA-N 498.167 4.360 0 40 JIAB CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(C)ccc2[nH]c1=O 894879 PCXLOHRBFYTORW-UHFFFAOYSA-N 478.662 4.320 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3OC)C2)cc1OC 1261148 OBZMPEGOYXATIV-OAQYLSRUSA-N 452.532 4.252 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1333782 NNCCITSKUQCXPG-DEOSSOPVSA-N 463.559 4.248 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3OC)C2=O)cc1 2118791 KXALGAISZPTCBL-CUBQBAPOSA-N 481.552 4.070 0 40 JIAB biogenic CCn1nc(C(=O)O[C@@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)c2ccccc2c1=O 3352927 MOHUOSATXUQYSS-XMMPIXPASA-N 471.513 4.270 0 40 JIAB CN(C(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)C(c1ccccc1)c1ccccc1 3359750 WGXDWMKKWAPITL-UHFFFAOYSA-N 463.584 4.160 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCNC2=O)nc2sc(-c3ccccc3)cc2c1=O 8621077 LSLKYJWARKEGHG-UHFFFAOYSA-N 476.583 4.067 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(SCc3cccc(S(=O)(=O)N(C)C)c3)[nH]c(=O)c12 8724760 STSUBZCNSNQTPJ-CYBMUJFWSA-N 465.666 4.424 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918745 ZHQQOAWUBSBOTL-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCCc2cc(S(=O)(=O)N3CCCCC3)ccc21 9051070 CIUFXBUVLIXIAS-UHFFFAOYSA-N 452.498 4.473 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)c3cccs3)n2-c2ccccc2F)cc1 9205120 CYZCGZJLUIBAEX-UHFFFAOYSA-N 498.561 4.104 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NC(=O)NC1CCCC1 9390423 CGMDCJPADRDIBD-UHFFFAOYSA-N 467.570 4.187 0 40 JIAB Cc1ccc(NC(=O)c2sc3nc(CSc4nnc5ccccn45)[nH]c(=O)c3c2C)c(C)c1 9493220 KKFLGRIIJSUGCY-UHFFFAOYSA-N 476.587 4.497 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)Sc2nnc(Nc3ccc(C)cc3)s2)cc1 9509353 HKGYJSIRXRPCMJ-INIZCTEOSA-N 455.609 4.476 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 9618803 CPRXWDVXDBUYIV-RHSMWYFYSA-N 451.527 4.353 0 40 JIAB COc1cc2c(cc1/C=C/C(=O)N(CC(=O)Nc1ccccc1OC)Cc1ccco1)O[C@@H](C)C2 9669568 OCHTXINOMYDKIU-ZGKFYVQTSA-N 476.529 4.301 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 9670384 GREMMCLHAVGTJP-UHFFFAOYSA-N 493.629 4.281 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9712014 BTYXFBNMXSUPKF-UHFFFAOYSA-N 477.586 4.006 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CC1 9713181 ZGTAXBPRMAXRAJ-UHFFFAOYSA-N 488.617 4.211 0 40 JIAB CCn1c(CCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nc2cc(S(=O)(=O)N(C)C)ccc21 9913522 OSZNLWQQVDQEHT-UHFFFAOYSA-N 497.646 4.310 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(F)cc1Cl 11325310 VCCURJOWUKOQTI-UHFFFAOYSA-N 462.886 4.303 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 12537639 SXGMEGSAJHKJFQ-UHFFFAOYSA-N 492.070 4.268 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(I)cc3)c(=O)oc2c1 12605605 FFVNWQLMKBPVQG-UHFFFAOYSA-N 463.271 4.286 0 40 JIAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)NCc2ccccc2CS(=O)(=O)NC(C)C)c1 12728675 NZVNPQYCMKRNHU-UHFFFAOYSA-N 478.614 4.292 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1(c2cccc(Br)c2)CCCC1 12739231 ZQYWVZVLUACJIA-UHFFFAOYSA-N 484.394 4.173 0 40 JIAB CC(C)CCn1c(Sc2ccc3nnnn3n2)nc2scc(-c3cccs3)c2c1=O 12776930 WAQRRJYJVCPGTP-UHFFFAOYSA-N 455.594 4.217 0 40 JIAB Cc1c(Cl)cccc1Nc1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)s1 12812326 RSOGQICSCOBEAS-ZDUSSCGKSA-N 462.984 4.292 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccn1)N(C(=O)c1csnn1)c1ccccc1Br 12871054 ZNVZREABNWYECF-LJQANCHMSA-N 486.395 4.143 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1 12873469 PINQMNLRQXYFPI-LJQANCHMSA-N 452.523 4.247 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NCCc1c[nH]c2ccccc12 12934316 YIKXSXKJIRUUMQ-UHFFFAOYSA-N 452.576 4.391 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12937723 UIVPBZQYJFZNEM-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)c2)nc1-c1ccccc1 13165000 HTQZOIGTBSUNAG-HOTGVXAUSA-N 499.614 4.063 0 40 JIAB CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccco1 13506048 RUUSOYAUYMKYIB-DEOSSOPVSA-N 495.601 4.303 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13686093 ZTDNVLZYKZOFBS-HSZRJFAPSA-N 471.623 4.241 0 40 JIAB O=C(NCc1cccnc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13718503 OGNYTNHWIKPVLO-UHFFFAOYSA-N 458.952 4.076 0 40 JIAB O=C(Cn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21)Nc1ccc(F)cc1 13751766 RATNUDXRVZFTPE-QRVIBDJDSA-N 468.513 4.189 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(C(C)(C)C)cc1 13765299 MNULFOFXZMLJKP-VOSMRYOYSA-N 481.017 4.359 0 40 JIAB CS(=O)(=O)CC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccccc1Cc1ccccc1 14235569 CQIVMOGLRNPVOV-HSZRJFAPSA-N 485.005 4.103 0 40 JIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)cc1 15881007 RJWCQIKMACHXNN-UHFFFAOYSA-N 451.426 4.484 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccccc3N3CCCCC3)CC2)cc1 16175903 HLPVBCMDLQTPRQ-UHFFFAOYSA-N 469.651 4.045 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)ccc1N1CCCC1 16670010 PUOGGIPFXNEWSS-UHFFFAOYSA-N 450.564 4.459 0 40 JIAB O=C1CC[C@]2(C(=O)Nc3nc(-c4ccc5c(c4)OCCO5)cs3)Sc3ccccc3N12 17579129 MNGYAEAYUVKHPM-JOCHJYFZSA-N 451.529 4.149 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1C 19235601 LBUXENINBDGKSJ-VWLOTQADSA-N 485.636 4.106 0 40 JIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)cc2)c2cccnc2)ccc1F 19819033 VHVJGTNLRVLWAY-HXUWFJFHSA-N 477.355 4.237 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1Cl 20006253 OGLFKEKYCXOCBH-HXUWFJFHSA-N 480.920 4.155 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20020139 SMONUPMNLWNIGW-LJQANCHMSA-N 468.575 4.369 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1 20056668 BXDIALWGZXRJSQ-UHFFFAOYSA-N 462.535 4.452 0 40 JIAB C[C@H](C(=O)NCc1cccnc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O 20466727 NDIOFLDXLQGROU-TWQXSTCQSA-N 481.612 4.095 0 40 JIAB biogenic,in-vitro O=C(c1ccc2c(O)nc3c(-c4ccc(Cl)cc4)nnn3c2c1)N1CCN(c2ccccc2)CC1 21867312 PJUQLCIIHUGCEH-UHFFFAOYSA-N 484.947 4.266 0 40 JIAB CCCCC[C@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C 22051296 TZIFCEWJMUBZFT-GPXNEJASSA-N 460.615 4.006 0 40 JIAB in-vitro CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 22343597 FWWBPJRZMGWKTC-DEOSSOPVSA-N 468.575 4.167 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc1 23126798 QYJQHFFWQDBKQW-UHFFFAOYSA-N 453.907 4.204 0 40 JIAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)o2)c1 23223253 GVGPVSUDPDLVIQ-OAHLLOKOSA-N 461.565 4.000 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C 25535919 DSZBPPORNJDOBD-UWJYYQICSA-N 460.571 4.375 0 40 JIAB COc1ccc(-c2cc(C(=O)N(Cc3cccc4ccccc34)[C@@H]3CCS(=O)(=O)C3)no2)cc1 27663941 WXBSRSUXQSBYJQ-OAQYLSRUSA-N 476.554 4.333 0 40 JIAB Cc1cc(C)n(-c2ccc(CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)cc2)n1 30532378 VRCUSWNYRQYIPS-JOCHJYFZSA-N 453.340 4.219 0 40 JIAB COc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCO3)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 32581754 NZDBQSZJZITQPV-HUUCEWRRSA-N 494.997 4.039 0 40 JIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)C1C2CC3CC(C2)CC1C3 32809167 FPBUXUDXZJAKEV-MGKYGHNASA-N 495.085 4.425 0 40 JIAB O=C(Nc1cccc(Br)c1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296762 ZMVZMYILBDFAJQ-UHFFFAOYSA-N 455.312 4.120 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3)CC2=O)cc1 33320853 OVTAAUOKSAZDRI-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)OCC(=O)N(C)[C@@H]3CCCc4ccccc43)c12 40057440 DRGPNOVSLBVYBW-OAQYLSRUSA-N 458.518 4.230 0 40 JIAB COc1ccc(O[C@H]2C(=O)N(Cc3cccc(NC(C)=O)c3)[C@H]2c2ccc(F)c(F)c2)cc1 48273621 DUAZTYXXPFKEIE-BJKOFHAPSA-N 452.457 4.463 0 40 JIAB CCOC(=O)[C@@H](CNC(=O)CSc1nncn1-c1ccc(C(C)C)cc1)Cc1ccccc1 58024502 BUSGOYHZBNFLCY-OAQYLSRUSA-N 466.607 4.021 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21 67318468 BNKRSDNDHJPVOV-UHFFFAOYSA-N 451.486 4.369 0 40 JIAB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)n(C)c2c1 96222747 ADQCZJFHDTXFLW-FQEVSTJZSA-N 495.487 4.467 0 40 JIAB biogenic CC[C@@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccccc1 101231813 LVVBGBNWVMAVBE-AXWRXIMCSA-N 455.510 4.062 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)O[C@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 104681512 CLYQAAHPZKPGBF-FGTMMUONSA-N 463.534 4.009 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2Cl)CC1 107643970 XIHMWNRZEAIXSQ-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c2cc1C 198708503 CCOLSCUANOEKOH-IQGLISFBSA-N 466.545 4.313 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 216290858 RIDQHKYKYUQJCK-HRAATJIYSA-N 453.004 4.407 0 40 JIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)C1 216298793 NFZKXAQPRSXCIT-QGZVFWFLSA-N 470.620 4.428 0 40 JIAB COC(=O)c1cn(C(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c2ccccc12 222599876 YMKZKLUKMLDQTP-UHFFFAOYSA-N 462.955 4.276 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 222782775 JJMXVCIRXVKYEH-KRWDZBQOSA-N 480.999 4.050 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223663157 OWDFATIGVJIOIX-RTWAWAEBSA-N 485.407 4.170 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 223671488 IELGGNSUZRBDIU-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)c1 223879486 FHVLBHLOSNVUCB-UHFFFAOYSA-N 496.673 4.424 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224036269 UJGIINXEHAINQI-LJQANCHMSA-N 473.422 4.350 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCCC1 224319854 SWKVRRKQTBHQDF-UHFFFAOYSA-N 476.664 4.299 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2cccc(OC)c2)cc1 224470332 MBCHXTWINHMNAV-QJOMJCCJSA-N 450.560 4.285 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224844868 AUJCMZNSZSWFDW-RUZDIDTESA-N 471.667 4.150 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225329922 ARJFRXBLMBWYEZ-UZLBHIALSA-N 453.004 4.387 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl 225442912 BDVWZPALADTKRZ-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB C[C@@H]1CN(C(=S)S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)C[C@@H](C)O1 227003354 HZAAQWDIMMTFEO-SXGZJXTBSA-N 481.599 4.254 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12 229668790 ZUTAOFSIUWNCIJ-LXFCCGDJSA-N 489.984 4.416 0 40 JIAB O=C1O[C@]2(CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)C2)CN1c1cccc(Cl)c1 257263593 LQRPHPXAWCNKCV-QHCPKHFHSA-N 458.917 4.155 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCNC[C@@H]1c1ccc(C(F)(F)F)cc1 257276363 NTJLFGKLXPWPNL-JOCHJYFZSA-N 471.527 4.152 0 40 JIAB COc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccnc(-c4cnn(C)c4)c3)CC2)cc1 257314086 UVFQMDKBTXKLAV-UHFFFAOYSA-N 470.533 4.093 0 40 JIAB Cc1cc(Nc2cc(CC3CCN(C(=O)Cc4ccc(F)c(F)c4)CC3)nc(C3CC3)n2)[nH]n1 257339979 ZEAAMIUIYRHSBA-UHFFFAOYSA-N 466.536 4.431 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCC3)CN2S(=O)(=O)c1ccccc1 260937129 PBMPYMJZVRNCEO-NIYFSFCBSA-N 476.598 4.317 0 40 JIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4CC)cc3)C2)cc1 408580513 RCVLBCLGCGFBGD-DEOSSOPVSA-N 499.611 4.498 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3C)C(=O)[C@@H]2C1 408645001 UCQITYDKFBYIMF-AKIFATBCSA-N 486.568 4.416 0 40 JIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 408645230 UJAWQORMLNFMMG-HNNXBMFYSA-N 460.873 4.099 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408645821 MEOBQCISZNLLBA-LLVKDONJSA-N 471.724 4.190 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1Cl 408657669 HKKCPXLMQSWUHA-OAQYLSRUSA-N 497.334 4.383 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3)C(=O)[C@@H]2C1 408673655 XJGAEPDVESOULF-AJSBUHFISA-N 472.541 4.108 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(Cl)cccc2Cl)C1 408713803 YIWYBGSZNLZXGB-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB Cc1cc(I)ccc1NC(=O)CN(c1ccc(C(C)C)cc1)S(C)(=O)=O 409140784 SLYMJPHIWRAOFS-UHFFFAOYSA-N 486.375 4.128 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)cc1 409223056 YRCVDZMXXMYIMF-FYJGNVAPSA-N 462.531 4.173 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1 409322121 KPQIUFUPQDSSQP-UHFFFAOYSA-N 489.391 4.287 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409330666 LSMUKTFYNKRRRO-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CCN1CCCCN(S(=O)(=O)c2ccccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562533 YWSIQTBLZHYUKF-GGAORHGYSA-N 474.598 4.463 0 40 JIAB Cc1ccc(F)c(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549166744 HKVOZLZJFWLRDP-RUZDIDTESA-N 463.597 4.349 0 40 JIAB COc1ccc(NC(=O)N2CCN(c3ncnc4c(-c5ccc(F)cc5)nsc34)CC2)cc1 1370687 WWMYSYLJFOQLGE-UHFFFAOYSA-N 464.526 4.255 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1C[C@H]1CCCO1 2416985 PNIHWSKIHCQWLP-DNVCBOLYSA-N 458.283 4.419 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccc(Cl)cc1 2974393 FSPSLYSZQMGIFT-UHFFFAOYSA-N 459.955 4.318 0 40 JIAB C[C@@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 3376353 IQFVSIJQWUQCIW-ZIAGYGMSSA-N 473.986 4.391 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 8582775 JDCGBNCPEVJAOY-XMMPIXPASA-N 476.581 4.451 0 40 JIAB COCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 8790386 HBHJWRBEHWGLCB-AZGAKELHSA-N 494.551 4.027 0 40 JIAB biogenic COc1ccc(C(=O)C[C@@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(OC)c1 8923046 QVINXDPKJNYRPH-SANMLTNESA-N 465.933 4.407 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1 9013429 MNTGPFADFPCAHK-UHFFFAOYSA-N 468.344 4.266 0 40 JIAB Cc1c(NC(=O)CSc2ccccc2C(=O)N2CCc3ccccc32)c(=O)n(-c2ccccc2)n1C 9125685 VHSFFQNZUXQLSX-UHFFFAOYSA-N 498.608 4.418 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1OC 9390951 OJOCYWFVXQIYSZ-KRGUIMPISA-N 498.649 4.152 0 40 JIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccccc2)cc1 9414446 FQVCTXQREJHLCJ-UHFFFAOYSA-N 496.585 4.080 0 40 JIAB Cn1nc(C(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)c2ccccc2c1=O 9469119 RMDKJPLVMFKXAB-UHFFFAOYSA-N 451.482 4.132 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)n2)c1 9507307 SZYFGCGGPMGYFD-UHFFFAOYSA-N 450.520 4.370 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)Sc2nnc(Nc3ccc(C)cc3)s2)cc1 9509354 HKGYJSIRXRPCMJ-MRXNPFEDSA-N 455.609 4.476 0 40 JIAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)c1ccccc1O 9601406 WHVPMAJQGYKMDQ-HSZRJFAPSA-N 452.576 4.380 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc2ccccc2[nH]1 9730448 QFFLOIFZIMLCMA-QFIPXVFZSA-N 459.527 4.067 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1 9749837 WBBBKWGVPFBWMI-UHFFFAOYSA-N 483.571 4.138 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1 9750372 HRUCZJDJANRGTH-KRWDZBQOSA-N 465.531 4.061 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c(C)c1 9796858 ZLRLETKVHSFONY-OAQYLSRUSA-N 453.568 4.478 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3CN(C)C)c2)c1 9917334 BJCOYDDYJRCHAJ-UHFFFAOYSA-N 451.592 4.096 0 40 JIAB COc1ccc(S(=O)(=O)CCC(=O)Nc2nc(-c3nc4ccccc4s3)cs2)cc1 10219497 DMNWYCIKOUBYCH-UHFFFAOYSA-N 459.574 4.231 0 40 JIAB CN(CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1)S(=O)(=O)c1ccc(Cl)s1 10290073 VLSADAYZRGGWPP-GOSISDBHSA-N 458.989 4.128 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1F 11325456 QVBGFGXVAGUWCV-UHFFFAOYSA-N 456.495 4.349 0 40 JIAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCO[C@H](C)C4)n(C4CCCC4)c(=O)c23)C1 11394089 DVZDZRQPZNJJSY-LSDHHAIUSA-N 461.653 4.037 0 40 JIAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1=O 12529632 OKSBIUOZOXYDHW-FDHLWBLQSA-N 466.622 4.429 0 40 JIAB COc1ccc(NC(=O)c2cncc(Br)c2)cc1NS(=O)(=O)c1ccc(F)cc1 12604992 YTPWTSUSXFVIJO-UHFFFAOYSA-N 480.315 4.045 0 40 JIAB O=C(NCc1ccc(OC(F)F)cc1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12646017 YWEDRNBJDDGKQS-UHFFFAOYSA-N 483.924 4.353 0 40 JIAB CCCc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 12809754 HSKZJGXJWJSTPT-DEOSSOPVSA-N 484.643 4.241 0 40 JIAB O=C(CN1CCCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1)N1CCCC1 12948512 WDPZIVFTIBLYRL-UHFFFAOYSA-N 477.008 4.326 0 40 JIAB O=C(COC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1 13095194 WQRDABFKZKLTNU-WCRBZPEASA-N 457.530 4.416 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)c1 13096552 XMURFCCKBLKBJU-QHCPKHFHSA-N 493.581 4.422 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc12 13499179 VFJCBYDHAGKPKL-DHLKQENFSA-N 490.608 4.303 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CC(=O)Nc5ccccc54)n12)CC[C@@H](C)C3 13499855 DSUVAAFRJDJCSD-CYBMUJFWSA-N 492.630 4.104 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c(OC)c1 13502689 XJHIEXBWSNACAZ-UHFFFAOYSA-N 496.618 4.299 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2C1=O)NCCSCc1ccc(Cl)c(Cl)c1 13717333 USHJRIRWGIAQBD-UHFFFAOYSA-N 451.375 4.419 0 40 JIAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1 14159686 NRBSFXNXYMWRLW-QFIPXVFZSA-N 482.537 4.262 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14235322 ZPPFOGMXSXRPSD-UHFFFAOYSA-N 494.661 4.303 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@H](c1ccco1)C3 14607755 FLXPPIGSMUOZNZ-CYBMUJFWSA-N 453.296 4.206 0 40 JIAB O=C(C1CC1)N1CCN(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)CC1 15304511 PJGHRNRSDCEDJN-UHFFFAOYSA-N 470.057 4.192 0 40 JIAB CCCn1c(=O)n(C)c(=O)c2c(SCc3cc(=O)oc4cc(CC)ccc34)nc(C(C)(C)C)nc21 16050398 UMFMAGOSEWWEKR-UHFFFAOYSA-N 494.617 4.159 0 40 JIAB Nn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nnc1-c1cccc(Cl)c1 16755984 JWAGVMXZUCTZHU-UHFFFAOYSA-N 474.718 4.084 0 40 JIAB COc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)c(OC)c1 16846940 FKGDFQOQVFUHDD-UHFFFAOYSA-N 475.523 4.447 0 40 JIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCc3ccc(OC)c(OC)c3)c2c1 19792132 IGHZHTJGJRJOFO-UHFFFAOYSA-N 452.507 4.260 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CC(=O)c2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccccc1 19818557 HFXKIUXVAPUGDU-JWQCQUIFSA-N 467.525 4.343 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cccc(C(F)(F)F)c1 20237126 XPTVZMHNBVHJQY-UHFFFAOYSA-N 466.934 4.033 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1c(Cl)ccc2nsnc12 20258445 XZIPCOIPXXSLFW-UHFFFAOYSA-N 457.762 4.243 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(F)cc2F)cc1 22232627 CPLNPMGFLHHSOU-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB COc1cc(C(=O)Nc2c(F)cccc2F)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253480 WSKMOZOTMJYQCT-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CC[C@@H](C)Sc4ccccc43)C2=O)cc1 22495797 JYGHVPIFTXOOOY-NSYGIPOTSA-N 451.592 4.495 0 40 JIAB COc1cc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc(OC)c1 22503590 PIOAZQMGNWOUHA-UHFFFAOYSA-N 467.547 4.489 0 40 JIAB N=C(NC1=N[C@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C(O)=N1)Nc1ccccc1 22607384 XVNRUXQFENAPJE-CQSZACIVSA-N 452.824 4.019 0 40 JIAB COc1cc(CN(C(=O)c2ccc(Br)cc2)C2CCCCC2)ccc1OCC(N)=O 22711298 UFYHGXMKGAZCGM-UHFFFAOYSA-N 475.383 4.297 0 40 JIAB COc1ccc(CCC(=O)Nc2ccnn2Cc2cccc(OC)c2OC)cc1Br 23053934 BXMUNKJEFIMBDK-UHFFFAOYSA-N 474.355 4.291 0 40 JIAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 23819484 PCOGIOWBDFHHDF-UHFFFAOYSA-N 472.339 4.435 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NC3CCCC3)C[C@H]2C(C)C)cc1 30880160 JSNJPQCKFDDBQW-WATLYSKOSA-N 489.682 4.227 0 40 JIAB biogenic,in-vitro Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640860 IOFQJDNSUVWKOO-MJGOQNOKSA-N 465.438 4.341 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 33613973 PFZCUPNCABOBTN-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C2=O)o1 35144628 MUSQTCIZSABJJE-ZDLGFXPLSA-N 453.428 4.261 0 40 JIAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NCc2cccs2)CCN(Cc2ccccc2)C3)cc1 35456453 ZALPRSWYFOJJAW-UHFFFAOYSA-N 484.625 4.155 0 40 JIAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)Nc1ccccc1Br 49002407 AFSSTJIXIHRXQL-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB COc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(C)C)cc3)c2=O)cc1 51319570 GHFBXJFJVQQIHW-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1(c2cc(-c3ccccc3)on2)CC1 56907491 LCYHAJROISYRSN-UHFFFAOYSA-N 466.544 4.269 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)NCCC1=CCCCC1 67318207 HHYDGFAHVLGKMN-UHFFFAOYSA-N 455.518 4.120 0 40 JIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1CCNC(=O)C1(c2ccc(Cl)cc2)CCC1 96600704 TXNFMOVKSNTYBO-DEDYPNTBSA-N 484.961 4.343 0 40 JIAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc(C)c(C)c1 101160568 QKCLYRKYQBKLNS-UHFFFAOYSA-N 452.580 4.398 0 40 JIAB CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102024442 HTNXRTIQLQKXHW-OTRWWLKZSA-N 494.363 4.171 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccccc2C(=O)c2ccc3c(c2)OCCO3)C1 102212365 IBSWIYDUONUASJ-HMILPKGGSA-N 477.557 4.273 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 105795216 YPJRDMQHTFIOQP-SCYDXJQRSA-N 490.774 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(Cl)cc2)cc1OC 113936995 XKXKVKKYPNTASI-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(-c4ccccc4)s3)cc2)cc1 222581296 YJZNUHALYNGKJN-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2O1 222991671 LPSGZWVPJQUACX-OAQYLSRUSA-N 491.396 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccc(F)cc2)cc1 223180214 MTSUUWRTEBUKRK-SFHVURJKSA-N 482.577 4.396 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(C)cc2C)cc1 223548450 VYLWGOAQEJWCFM-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223643144 FVMVQZVWFHCVCM-RTWAWAEBSA-N 463.588 4.018 0 40 JIAB Cc1ccc(SCc2ccc(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)cc2)cc1 224201471 ANYQXEUWQJVXMF-UHFFFAOYSA-N 484.643 4.346 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc2c(c1)oc1ccccc12 225149826 NTWRIRIDYMRIJM-UHFFFAOYSA-N 494.569 4.187 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225158442 CLRQWFVPUMCTOH-DLBZAZTESA-N 462.974 4.068 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CCCN(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225167689 CZTGFRCFGBMPNJ-UHFFFAOYSA-N 482.027 4.482 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225661948 SFVDOQYGZNRUQW-PGRDOPGGSA-N 458.574 4.498 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4ccncc4c3)C2)cn1 257245839 IRHHLEVSCZBGKD-NRFANRHFSA-N 454.530 4.457 0 40 JIAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(C(=O)c3cccnc3Oc3ccc(C)nc3)CC[C@H]21 257246651 IVCQMFJCZXKZES-UBFVSLLYSA-N 474.536 4.193 0 40 JIAB C[C@@H]1CC[C@@H]2[C@@H](C1)c1c(ccc(C(=O)NCC(C)(C)CN3CCN(C)CC3)c1O)OC2(C)C 257292940 QNNQMIKNQHLDJN-HMXCVIKNSA-N 457.659 4.086 0 40 JIAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)c3cn(C)c4ccccc34)C2)ccc1Cl 257324396 WOMUQAOKCVVTQI-RUZDIDTESA-N 453.970 4.317 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CC(C)(C)Oc4ccc(C)cc43)C2)cc1 260901838 OLHIYFHPCHRTSQ-SIKLNZKXSA-N 456.608 4.123 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCCC1)c1cccc(C(F)(F)F)c1 408595594 SIUAADCNARUZHT-UHFFFAOYSA-N 470.513 4.230 0 40 JIAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 408599407 GYYGOYYZRBMPCQ-UHFFFAOYSA-N 492.432 4.142 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccccc3Cl)C2)cc1Cl 408618974 HGZQTKXQIJCYGU-INIZCTEOSA-N 471.406 4.109 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(C)c3C)n2CC)cc1 409156500 OLYLYXOKTVYBBZ-IBGZPJMESA-N 495.649 4.292 0 40 JIAB CCC(=O)Oc1c(Br)cc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O 409189410 KTNABEOXFICRAH-KPKJPENVSA-N 469.085 4.465 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)c(Br)c1O 409237062 VPAGNARAEHENIX-NTUHNPAUSA-N 496.155 4.327 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2)C1=O 409244607 GEEHKZZZDIJMSU-XQNSMLJCSA-N 455.514 4.359 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2ccccc2C(F)(F)F)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409289338 MAIXFTUBKMNHAB-BGYRXZFFSA-N 483.398 4.030 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OC(C)C)c(OC)c2)C1=O 409341020 BVXYZMCEMBYSFA-NDENLUEZSA-N 456.520 4.166 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)Nc4cccc([C@@]5(C)NC(=O)NC5=O)c4)cc3)o2)cc1 516459296 CNSXREOZHFMODF-AREMUKBSSA-N 467.485 4.019 0 40 JIAB CSC[C@@H](C(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 518245560 XPDNAALIBDYNRD-UEXGIBASSA-N 480.565 4.214 0 40 JIAB CN1Cc2cccc(c2)CN(C(=O)c2cnc(C3CC3)nc2)CCCOc2ccccc2C1=O 643555974 HEPUEMGVZDBOHZ-UHFFFAOYSA-N 456.546 4.051 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)c4ccc(-n5cccn5)nc4)CC3)C[C@@H]21 2037844635 ZMDSNXYTRKNAQP-XUZZJYLKSA-N 458.562 4.439 0 40 JIAB CCOC(=O)c1ccc(Nc2nc3nonc3nc2N2CCC(Cc3ccccc3)CC2)cc1 714210 RBHIBOYCONEPEY-UHFFFAOYSA-N 458.522 4.392 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886250 TYOFDWRDQNEEHE-HSZRJFAPSA-N 496.637 4.264 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 909836 BTKJFIRKCQIIHR-NSYGIPOTSA-N 472.593 4.010 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)s1 925221 LDOWTNDSURIZNL-UHFFFAOYSA-N 450.593 4.062 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 926379 OUNJFIYEFZOSIW-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 1015792 JLDXLGRQIZJQDF-IBGZPJMESA-N 490.647 4.294 0 40 JIAB COc1cccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(OC)c3)C2=O)c1 2103641 WHNOEHMLGKVSNU-LBNVMWSVSA-N 481.552 4.070 0 40 JIAB biogenic CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC 2409710 ZBRFTZQVCMXHGR-HSZRJFAPSA-N 450.535 4.087 0 40 JIAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2413864 AEKGVOXGALTOFV-SBUREZEXSA-N 479.529 4.160 0 40 JIAB COc1ccc(C2OCC3(CCCC4(COC(c5ccc(OC)cc5)OC4)C3=O)CO2)cc1 3191019 ITFCXNGPQUWLBG-UHFFFAOYSA-N 454.519 4.221 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)CC1 4121805 NIYSCXDONIDITR-AWNIVKPZSA-N 471.026 4.315 0 40 JIAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6195321 GPKLULFIWORATA-UHFFFAOYSA-N 467.635 4.457 0 40 JIAB O=C(NCCOC(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1nc(-c2ccccc2)cs1 8451852 QOKVSBZOFPBAMT-UHFFFAOYSA-N 464.330 4.029 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccco1 8620542 SGTWUMRAVVOGHZ-UHFFFAOYSA-N 468.320 4.202 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)c(F)c1 8709341 GIWNRRIMDQSKOM-UHFFFAOYSA-N 453.543 4.330 0 40 JIAB CC[C@H](C)N1C(=O)[C@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 8991648 BZLWMYVSAZFXPX-BODPDDCJSA-N 452.913 4.346 0 40 JIAB COc1ccc([C@H]2C[C@@H](c3ccccc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 9158079 PCYZJDJMGNFESO-PKTZIBPZSA-N 455.518 4.451 0 40 JIAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2OC32CCN(C(C)C)CC2)c(OC)c1 9316433 CBANQRJGZPJGFL-QFIPXVFZSA-N 451.567 4.456 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cc(C)n(C4CC4)c3C)C2=O)cc1 9316808 XOVQVSRHANHSBW-UHFFFAOYSA-N 487.556 4.135 0 40 JIAB O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 9340300 MNFYSCYDTGMOCJ-LJQANCHMSA-N 456.589 4.111 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4cccs4)n3-c3ccccc3)ccc21 9365830 DMCHSPMYQUSIGC-UHFFFAOYSA-N 496.639 4.293 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)n1 9431794 DLLYNQOVLFRUKH-KRWDZBQOSA-N 468.044 4.195 0 40 JIAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 9460932 OEWMXYGELZCKAY-IRFCIJBXSA-N 457.921 4.443 0 40 JIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 9516280 GLWQIYQCQGGZMO-DEOSSOPVSA-N 478.614 4.096 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1 9580053 ZACYLOUULJTNGX-MUUNZHRXSA-N 469.541 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccc(C)c(F)c4)cc32)cc1 9739300 HXYWJIRCPGNGGP-UHFFFAOYSA-N 481.549 4.161 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9799509 VGAWUPVZOUQTOR-UHFFFAOYSA-N 478.549 4.144 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1cc2ccccc2o1 9885297 MCGSWLUTTDYHQT-MRXNPFEDSA-N 478.526 4.131 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)C(=O)c2ccccc2Br)cc(OC)c1OC 12062726 RAEHSZXLMIAKAD-MRXNPFEDSA-N 464.356 4.296 0 40 JIAB COc1c(C)c(C)c(OC)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC[C@@H]2C)c1C 12372108 PQSAVMTWXXWLEH-HNNXBMFYSA-N 460.596 4.444 0 40 JIAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)N1CCOCC1 12534043 XNRPTVIVEZZUHH-UHFFFAOYSA-N 483.560 4.365 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccccc1Cl 12757448 YSTUZEYIXNLTLR-FQEVSTJZSA-N 484.449 4.201 0 40 JIAB Cc1nc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)c2c(C)c(C)sc2n1 12786982 UGZKLHBIEJGVGK-MRXNPFEDSA-N 463.650 4.370 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)N(C)Cc3ccc4c(c3)OCCO4)[nH]c(=O)c12 12801521 FJYBNCUQBDJWIZ-CQSZACIVSA-N 487.647 4.404 0 40 JIAB Cc1ccccc1CN(C)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 12847130 XLBXCMGBOQAXAL-QFIPXVFZSA-N 478.618 4.080 0 40 JIAB CCCOc1c(Br)cc(C(=O)OCC(=O)NCCc2ccccc2C)cc1OC 12948890 AGIQVEYLTYPYNL-UHFFFAOYSA-N 464.356 4.071 0 40 JIAB CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2C3c4ccccc4C(O)(c4ccccc43)[C@@H]2C1=O 12949772 UJBFAYBHZXUHBZ-PGPPMQCXSA-N 499.876 4.101 0 40 JIAB CCN(CC(=O)NCc1ccc(F)cc1)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S 13072821 VCCMZBICXCAEQP-IBGZPJMESA-N 489.642 4.056 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506613 YHOPNGYJCXIZKQ-AREMUKBSSA-N 491.563 4.020 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=S)Nc3ccccc3)cc2)cc1 13579171 DESUWYFODRXXTE-UHFFFAOYSA-N 463.515 4.078 0 40 JIAB CCCNC(=O)[C@@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@@H](C)CC 13593357 HQTKJGYITDVCFF-URXFXBBRSA-N 450.627 4.044 0 40 JIAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCC(=O)Nc2ccc(F)c(F)c2)c1 14200436 NPGXDIUAVIOGGI-UHFFFAOYSA-N 492.482 4.203 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 15967129 ZCCSIUCHIRDZGT-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16064095 QDWJPIYFJVAIBJ-NRFANRHFSA-N 473.982 4.027 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903537 WPAMNBVQNPYVAM-WIYYLYMNSA-N 475.520 4.144 0 40 JIAB Cc1cc(N(C)C)nc(Nc2ccc(NC(=O)c3ccc(I)cc3)cc2)n1 17013356 CADHISNNMLGYOM-UHFFFAOYSA-N 473.318 4.452 0 40 JIAB COc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc(I)c1O 17086058 YIKLNFAMXRHQHE-BCTVWOGZSA-N 470.332 4.046 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19522956 WHGKJTVLCIYOCU-AREMUKBSSA-N 483.620 4.104 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(O)cc1 19820842 YLAKESDQMPJHCE-RPWUZVMVSA-N 455.514 4.366 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 20010667 RPFQGZHZWMTHHY-GOSISDBHSA-N 472.994 4.417 0 40 JIAB c1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 20121177 HYERSUVLJHMFMW-XMMPIXPASA-N 467.602 4.243 0 40 JIAB aggregator CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449747 ZAIRECYBPKPXQL-HNNXBMFYSA-N 467.522 4.176 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 20458409 FQLXKFAWBVQULJ-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 20482343 HOFCWLNKAZTXKV-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 20486553 JIOMLWVPQSBGQO-FQEVSTJZSA-N 453.004 4.327 0 40 JIAB CCn1c(CCC(=O)OCc2csc(-c3ccccc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 21992615 PEZVQQWMHQJOII-UHFFFAOYSA-N 498.630 4.106 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1Cl 22269327 VXXRQJZIJTYOJK-QFIPXVFZSA-N 479.042 4.467 0 40 JIAB Cc1oc(-c2cccs2)nc1COC(=O)[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C 22377883 VKQXJPLTFQZZLF-SFHVURJKSA-N 468.984 4.411 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 22536341 UNELBAWCPPUXEB-SFHVURJKSA-N 486.565 4.224 0 40 JIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)C2CCN(C(=O)Nc3ccccc3)CC2)CC1 23920898 CTAIYKBROQLLPX-LJQANCHMSA-N 477.634 4.446 0 40 JIAB Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1NC(=O)c1ccco1 23968755 DVTVJZXGNWMHFR-UHFFFAOYSA-N 460.559 4.408 0 40 JIAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Cn1nnc2ccccc21 24092585 DQNLEVJFDLBACS-UHFFFAOYSA-N 459.506 4.120 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cc(C)no3)[C@H]2c2ccc(OC)c(OC)c2)cc1 24421064 DNVOLZXUSFBCQG-PXDATVDWSA-N 480.517 4.237 0 40 JIAB CC(C)Oc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 24607234 FULGOUQGSYVGNF-UHFFFAOYSA-N 450.988 4.308 0 40 JIAB CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Sc2nc(CN3CCOCC3)nc3ccccc23)cc1 24993540 QJXAKFLATJGQJO-GOSISDBHSA-N 478.618 4.420 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)[C@@H](c2ccccc2)N2CCCC2)c1 25055755 YBKJVOTYERTBEQ-JPYJTQIMSA-N 478.058 4.326 0 40 JIAB C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 32760492 DABDFIXOXKPKJY-NSHDSACASA-N 455.907 4.144 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 33325649 BDXAIDGMWGGNAM-JOCHJYFZSA-N 466.607 4.317 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 34949545 YEIJCXRNCCDNNY-VGOFRKELSA-N 487.419 4.216 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35851912 UUOSSWBURFOJPQ-FVJVTNMWSA-N 470.356 4.041 0 40 JIAB CC[C@H](C)n1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O 44840876 HROJRANZJWGPJS-LBPRGKRZSA-N 453.848 4.445 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Oc2ccccc2)cc1 44880215 NJBHQIFLNJLASO-UHFFFAOYSA-N 472.588 4.454 0 40 JIAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)Nc2ccc(CC)cc2)n1 46086452 IFLLXXMNEQMCOC-UHFFFAOYSA-N 451.390 4.062 0 40 JIAB CC(C)Oc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4F)c(=O)c4sccc43)n2)cc1 48987075 IPKSHNLWYCCUPA-UHFFFAOYSA-N 478.505 4.239 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 57640754 GRITVGFGGYFOHV-ZCYQVOJMSA-N 472.593 4.156 0 40 JIAB CCOC(=O)c1ccc(N2CCCN(C(=O)c3c(-n4cccc4)sc4c3CCSC4)CC2)nc1 62573904 AGNHVYUOZYKELI-UHFFFAOYSA-N 496.658 4.252 0 40 JIAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 64948502 NORFRDCIUHPZKN-UHFFFAOYSA-N 459.911 4.133 0 40 JIAB COc1ccccc1CNC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207543 XIVOSBVXYTUKBJ-UHFFFAOYSA-N 467.323 4.293 0 40 JIAB Cc1ccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c(Cl)c1 67301265 OUQSGENLKQEEPJ-UHFFFAOYSA-N 479.886 4.373 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCCc1ccc(Cl)cc1 67318735 NQADCWRNGBDDFM-UHFFFAOYSA-N 485.931 4.126 0 40 JIAB COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 96115989 LOXABZPRNVPMCG-QGZVFWFLSA-N 472.449 4.158 0 40 JIAB biogenic Cc1nc(-c2nc(C(=O)NCc3ccncc3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155193 MDXAQKWESIDCHQ-UHFFFAOYSA-N 458.472 4.158 0 40 JIAB CCCOc1c(Br)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OCC 96193445 QPMHLUNCEZJTKU-UHFFFAOYSA-N 465.348 4.291 0 40 JIAB Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(Cl)ccc21 100837229 YOFNNCDUTRZTQX-LNVKXUELSA-N 464.012 4.199 0 40 JIAB CC[C@H](OC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)C(=O)c1ccccc1 101231818 LVVBGBNWVMAVBE-IEFJEZEDSA-N 455.510 4.062 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)c2ccc(Cl)cc2)cc1OC 113937152 RVLRTUCXYCKWLX-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COc1ccccc1CNc1cnn([C@@]23C[C@H]4C[C@@H](C2)C[C@](CC(=O)O)(C4)C3)c(=O)c1Cl 217486536 RSUPJHWAEFBYSQ-UYOJPKATSA-N 457.958 4.288 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N(C)Cc1ccccc1F 222785270 ZCURPRWTWIWWBE-UHFFFAOYSA-N 482.577 4.313 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1nc(-c2cccc(Cl)c2)no1)S(C)(=O)=O 222830264 PPXLWJHXWKZTOX-UHFFFAOYSA-N 497.404 4.214 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)s2)cc1 223211647 YUTXJAFZNCFULU-UHFFFAOYSA-N 456.593 4.331 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccc(C)cc2)cc1 223730112 SVYZBDMPKWDJON-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl 223919498 DEBJFSZJXQNFHY-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccc(C)cc1 224468102 KUDPBCQOXYMKDF-UHFFFAOYSA-N 499.039 4.064 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224926268 BLYQSIUWTFVJAH-DEOSSOPVSA-N 487.600 4.388 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 225000888 GRBKJCIGPZTYGC-OAHLLOKOSA-N 497.817 4.433 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1 225167735 NWGVWJWIBBTUDU-MOSHPQCFSA-N 462.893 4.379 0 40 JIAB Cc1cccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c1 225326376 RTFCMSZUWCONNG-UHFFFAOYSA-N 462.622 4.181 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 225442395 UAKKEUKFQRXPSO-CYBMUJFWSA-N 455.805 4.358 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(Cl)cc2)cc1 225452817 JMPQWVJUARHSGC-UHFFFAOYSA-N 499.039 4.146 0 40 JIAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4cccc(OC)c4OC(C)(C)[C@@H]3C[C@H]2C1 257283814 OZYMFPBDNFGKBR-HXUPBZAASA-N 488.625 4.464 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1 260767165 LTZWWVGQHISILN-CVDCTZTESA-N 486.634 4.295 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCC[C@H](C)C3)cc2)S(C)(=O)=O)c1 260773226 ZTAPSAATHSIJTC-NRFANRHFSA-N 471.667 4.121 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)Nc1cccc(Br)c1 408531122 MCSDIEAVQIBFJN-UHFFFAOYSA-N 487.803 4.295 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 408606264 HZBWEVFQPLWYQL-UHFFFAOYSA-N 471.966 4.128 0 40 JIAB O=C(NC1CCCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408615302 OONQBWQFEBARFV-HNNXBMFYSA-N 470.367 4.113 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3)C2)cc1Cl 408617032 CBIAMSWZCGHOLN-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB CCOc1cc(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)ccc1OC 408631600 FXNMHWCTVSUXPJ-OCKHKDLRSA-N 457.508 4.114 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCO2 408704661 RCCWSXDEPWETGM-UHFFFAOYSA-N 478.876 4.272 0 40 JIAB CCS(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1 408705887 PNYVEXIAFWYYCY-UHFFFAOYSA-N 461.436 4.443 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)c(OC)c1 408706161 WMSMVXCXYCCNGM-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057322 KLNSRVPHFHMIBW-QEBPDZNZSA-O 483.375 4.327 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1c(F)cccc1F 409081090 MZIQVMUAJUCZSS-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)cc3)C2=O)ccc1Cl 409154589 KKVPCKOWVKLKHR-VCHYOVAHSA-N 474.922 4.287 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)N[C@@H]1c1ccccc1OCC 409337308 SKGZLGQDOYSXAP-JOCHJYFZSA-N 453.564 4.295 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc3ccccc3c2)C1)c1ccc(Br)cc1 712382 RAFAFTUNQIFJPX-SFHVURJKSA-N 452.304 4.381 0 40 JIAB COc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1 917993 IVGHUILQSVOQJU-UHFFFAOYSA-N 490.581 4.173 0 40 JIAB NC(=O)c1c(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)sc2c1CCCC2 918317 FFVDZDPLGWQAII-UHFFFAOYSA-N 475.452 4.300 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1OC 918529 WZUMNHCYJJPLBG-FZKQIMNGSA-N 450.417 4.084 0 40 JIAB CC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NCc2ccccc2)c2cccs2)c1 931200 DPKOIRWSBYWARI-DEOSSOPVSA-N 470.554 4.445 0 40 JIAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339322 AOVMVYCGDNMJLI-SANMLTNESA-N 499.527 4.107 0 40 JIAB O=C(NCc1ccccc1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1372483 XFOFJWZNGDCJQD-HHHXNRCGSA-N 497.530 4.250 0 40 JIAB O=C(Nc1cccc(O)c1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785750 RYENQVSUGMWFKH-UHFFFAOYSA-N 461.905 4.118 0 40 JIAB CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1OC 2158728 VUQROGFOHXNTSX-PWUYWRBVSA-N 495.579 4.460 0 40 JIAB biogenic CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1 2699317 IJDONWJAIFAKQL-UHFFFAOYSA-N 471.579 4.087 0 40 JIAB CCOC(=O)[C@](Nc1ccccc1C(F)(F)F)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F 3118477 WVKWWSHRARYVGA-KRWDZBQOSA-N 484.418 4.226 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN1C(=O)NC2(CCCC2)C1=O 3428850 HJTJLIIJEQPYHD-UHFFFAOYSA-N 469.563 4.012 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc3c(c2)ncn3CCc2ccccc2)cc1 8706614 ALJMUIDFFGMTAS-UHFFFAOYSA-N 460.559 4.207 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1 8825199 AKRUYHNYHFVTGN-SRGAATOTSA-N 474.557 4.312 0 40 JIAB CC[C@@H](N1C(=O)N[C@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8868581 CCVVZPYISQMJRD-KWPXEBKOSA-N 463.500 4.222 0 40 JIAB C[C@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 8879172 VCNONJDEYHMNQR-AWEZNQCLSA-N 492.972 4.373 0 40 JIAB COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@]1(O)c1ccccc1 8934235 HXSJLWRKXXNZLF-DHIUTWEWSA-N 453.336 4.242 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccccc1C(=O)NC1CC1 8939802 GHHWPMPVHLJLJQ-UHFFFAOYSA-N 462.575 4.135 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccs1 8966015 KAUKXVSKUSFQFO-UHFFFAOYSA-N 466.544 4.464 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 8966377 BSUPJWDJWANNTB-UHFFFAOYSA-N 488.613 4.085 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C 9232140 UARWLOSRPGMPTL-UHFFFAOYSA-N 467.303 4.445 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc2ccccc12 9442707 HZUHGUNKOIYSEW-UHFFFAOYSA-N 466.559 4.200 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1nnc(-c2ccccc2)[nH]1 9463180 PAAGBHPWWDLDRB-UHFFFAOYSA-N 483.903 4.333 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1)NCCc1ccccc1 9600085 YNVOHMUGRNGQIQ-UHFFFAOYSA-N 466.510 4.260 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N2CCCC2)cc1 9640598 ZGASIIUDYVVCLC-SANMLTNESA-N 493.629 4.087 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 9860297 LVXJEWQKVGHEAW-YADHBBJMSA-N 479.583 4.412 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(Br)ccc32)cc1 9935602 KQYYOERDOFXQRM-UHFFFAOYSA-N 470.367 4.378 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Br)cc2)cc1 10077938 VELZMQPARIUWIL-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)c1 10077945 LWBAKMLLCSYXRX-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)c(C)c1 10337526 WBVONBZBHAVGEJ-UHFFFAOYSA-N 474.970 4.046 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCC3=CCCCC3)c12 11696108 RFPDKGGORKMBNU-NRFANRHFSA-N 478.618 4.387 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCc3ccccc3)c12 11696238 JBJPNWQCYGOXDD-IBGZPJMESA-N 494.642 4.190 0 40 JIAB COc1cccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2CCCOC(C)C)c1 11768405 WRBJICUETZGXCH-QGZVFWFLSA-N 455.580 4.340 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C/c1cc(C(F)(F)F)nc(=O)[nH]1 12417989 JYYDJAIPWHSVFK-NSCUHMNNSA-N 454.040 4.493 0 40 JIAB O=C(CSc1nnc2[nH]c3ccccc3n12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12510004 PDICJNTVVPXLAG-UHFFFAOYSA-N 482.613 4.237 0 40 JIAB Cc1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)cc1S(=O)(=O)N(C)C 12737915 YGKCMUYNMDCGIU-UHFFFAOYSA-N 461.634 4.139 0 40 JIAB COC[C@H](C)n1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 12820965 DZGOKXOSBUBJBO-ROUUACIJSA-N 465.619 4.452 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 13011099 BOBAWQPVUWZEBE-SANMLTNESA-N 452.558 4.261 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13032020 PPMCTQUOVPWNNG-AREMUKBSSA-N 487.604 4.450 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cc(-c2ccccc2)nn1-c1ccccc1 13101446 KHUNQDJQHJIEPA-XMMPIXPASA-N 458.587 4.404 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc(O)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496451 JGZSNEHVRULRBP-NRFANRHFSA-N 463.611 4.045 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498603 IOAHFCOTRYZUSI-QFIPXVFZSA-N 464.570 4.271 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1cccs1 13506470 VOTOPVRHNHYWAA-XMMPIXPASA-N 479.602 4.290 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506799 OJXYLTPLUNOFRX-AREMUKBSSA-N 489.572 4.241 0 40 JIAB COc1ccc([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)c(OC)c1OC 13567565 MYWXFEKIOHQKDZ-HNNXBMFYSA-N 463.408 4.063 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 13682367 SDONIYLWIQEYHH-UHFFFAOYSA-N 495.576 4.280 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13683256 ZOLSYNDPEQIAAB-RUZDIDTESA-N 496.654 4.142 0 40 JIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ccc21 14114786 OXJGACVUHZGZEW-VWLOTQADSA-N 467.525 4.261 0 40 JIAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCN(c3ccco3)CC2)cc1 14608023 VDPMLFZWDSIJDT-SANMLTNESA-N 471.561 4.146 0 40 JIAB CCCCc1c(-c2ccccc2)n(-c2cc(C)cc(C)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15081240 BXSCWQVVNKTKRJ-UHFFFAOYSA-N 455.562 4.302 0 40 JIAB O=C(COc1ccccc1Cl)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 15744287 QKFCUSHPJOSOGX-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB Cc1nnc2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 16363482 AVGYUAWSVVKZBG-UHFFFAOYSA-N 462.557 4.139 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18130459 ZTEOPLWWROPHFW-SLSDLSHTSA-N 474.513 4.072 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19220832 CSKVXCBCWYYMPF-SANMLTNESA-N 483.620 4.240 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1OC 20460478 VSGBQHHGEWHHIR-IBGZPJMESA-N 482.602 4.469 0 40 JIAB Cc1ccc(-c2cnc(-c3ccccc3C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1 22357742 YXJIOCSMADYTFL-UHFFFAOYSA-N 487.581 4.464 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1 22482522 PHWBKOSVVDPHCU-QGZVFWFLSA-N 450.926 4.423 0 40 JIAB CC(C)c1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c2cnn(C(C)C)c2n1 22560863 OKYVWDZUPKAYFJ-UHFFFAOYSA-N 457.581 4.401 0 40 JIAB COc1ccccc1-c1nn(CN2CCN(Cc3c(F)cccc3Cl)CC2)c(=S)n1C 23256853 AKMJQJPRTTYJEF-UHFFFAOYSA-N 461.994 4.194 0 40 JIAB CC(=O)Nc1nc(C(=O)N2CCN(Cc3ccc(-c4cccc(Cl)c4)s3)CC2)cs1 24774193 PPHNFQTZJUGUNZ-UHFFFAOYSA-N 461.012 4.441 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2cc(C)sc2C)cc1 26224584 FRAPYPGFTQWKAA-UHFFFAOYSA-N 466.559 4.142 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCO[C@@H](c4ccccc4)C3)c2)cc1 27900043 NQWZNJKBENTROB-RUZDIDTESA-N 480.586 4.408 0 40 JIAB O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC[C@@H](c2nc3ccccc3o2)C1 31128146 ZANLRXMGHRMTND-GOSISDBHSA-N 486.553 4.409 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 31524565 LFJNDHFGTBFTON-QFIPXVFZSA-N 490.069 4.043 0 40 JIAB Cc1nc2ccccc2nc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(Br)ccc23)CC1 32091478 GMAGIEGEUBRFCE-OAQYLSRUSA-N 480.366 4.130 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3)N(c3cccc(Cl)c3)[C@H]2C1 32640886 NDJGFFFUZDWSRS-IRXDYDNUSA-N 471.829 4.378 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H](c3ccccc3Cl)c3c[nH]c4ccccc34)ccc21 32754920 ZSPDVFVEHIRZBR-LJQANCHMSA-N 481.961 4.377 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C 32764847 VEQOJCAHUFPEIF-KKSFZXQISA-N 485.606 4.153 0 40 JIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(Br)c1 33778698 VKHLKKBZHOJVBM-VIFPVBQESA-N 452.157 4.061 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c1 35485292 OYSKVILZFAAMME-SVBPBHIXSA-N 466.585 4.165 0 40 JIAB biogenic CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3cccc(C)c3)c21 36620579 DWWDUXIIWOWHQH-IBGZPJMESA-N 463.397 4.192 0 40 JIAB O=C(NCc1ccc(F)cc1)c1cc2cc(Br)cc(Br)c2oc1=O 36627567 BVOHJKOAHBNPJC-UHFFFAOYSA-N 455.077 4.387 0 40 JIAB C[C@H](NC(=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)c1ccc(F)cc1 40086402 RLZSDFGNAWOVCJ-HNNXBMFYSA-N 477.462 4.483 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2cc(Cl)cc(Cl)c2)cc1 44802728 SYXPUXNMDVYJDW-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1nnc(SCc3ccccc3)s1)C2=O 49580875 MMFNRVZMGFYUBV-UHFFFAOYSA-N 487.651 4.296 0 40 JIAB CSc1nc(C)c(CCC(=O)N2CCC(=C3C(=O)Nc4cc(Cl)ccc43)CC2)c(C)n1 58265755 SITRMXAFYVPLAQ-UHFFFAOYSA-N 456.999 4.430 0 40 JIAB Cc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 61997764 REPRGRJYMMLSNR-LJUDXYAASA-N 469.566 4.071 0 40 JIAB biogenic CCn1nc(C)c2nc(SCC(=O)Nc3ccc(F)cc3)n(CCc3ccccc3)c(=O)c21 64817075 AWIRVGQEWMWQLG-UHFFFAOYSA-N 465.554 4.034 0 40 JIAB Cc1cc(C)c(NC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3F)c2C)c(C)c1 67323261 BYPZMUSYAXDNGX-UHFFFAOYSA-N 474.334 4.304 0 40 JIAB O=C(Nc1ccsc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1cnccn1 67335787 ZRKJORNMMUIAMD-UHFFFAOYSA-N 483.597 4.338 0 40 JIAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1cccc(C(F)(F)F)c1 67673735 VNRFKRNUXMNRCM-UHFFFAOYSA-N 481.402 4.150 0 40 JIAB C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(O)cc1O 89263191 CHOXQCNQEIBHSF-WSDLNYQXSA-N 476.898 4.296 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)n(C)c12 100820363 JJZSDIILNFQIDJ-IZHYLOQSSA-N 487.647 4.333 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086799 DRIPGVSIYARKFZ-QSJVKDPCSA-N 460.961 4.251 0 40 JIAB Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1C 102099260 VEDLFFDUZBOSRS-BYYSDGHJSA-N 481.390 4.429 0 40 JIAB COc1ccc(OC)c(C(=O)[C@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 103525553 XNTOPXWHZWCKPS-QEGGNFSNSA-N 486.568 4.230 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](C4CCCCC4)[C@H]3C2=O)cc1OC 105905777 RCMACQQNRTZIDC-DSNGMDLFSA-N 464.562 4.001 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 113936821 RUDGQCSHMAAHII-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 216370864 AIIAQSQIHRQJCR-HSZRJFAPSA-N 486.634 4.257 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222848045 DULZGOALYVJXPL-HNNXBMFYSA-N 465.413 4.046 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222870258 AQMMBFWHMHKYJI-UHFFFAOYSA-N 489.041 4.126 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 222954251 CSKOQSBOHREUGT-QGZVFWFLSA-N 453.764 4.035 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223021152 CIINERPCVKXFCZ-VQTJNVASSA-N 457.397 4.254 0 40 JIAB CC[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc2c(c1)CCCC2 223112595 RMPMSSIUIMJBRW-HSZRJFAPSA-N 490.069 4.036 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1NC(C)=O 223134743 UHJFQBVJDIDNBT-UHFFFAOYSA-N 495.670 4.463 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223757225 YLVITATVAKMWSM-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223982962 ARJXXGPDJWSBPI-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 224581720 KDKDKXAZZXYTBD-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCCC2)c1 225168344 JSERASSWYSLWDY-GOSISDBHSA-N 472.557 4.088 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 225323746 KRRIBNOPQKQIIK-XMMPIXPASA-N 456.558 4.469 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc(OC)c(OC)c1 225568243 NEXIKAPJMHZSEG-VWLOTQADSA-N 474.601 4.331 0 40 JIAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226052936 VROJQEYIVVDQSP-UHFFFAOYSA-N 453.402 4.326 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 239175789 QQJZRMJLEPWJRK-JTRNISLESA-N 486.568 4.106 0 40 JIAB CCOc1ccc(CN([C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 245227848 WIBJPKNQCDXNPE-HOYKHHGWSA-N 469.611 4.139 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccccc2)O3)c1 257252347 JULRDJKILXCQBS-NDEPHWFRSA-N 459.542 4.401 0 40 JIAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)CN(C)Cc4ccccn4)CC3)C[C@@H]1C(C)(C)O2 257333391 YBIOZSSAFZXCPF-JYFHCDHNSA-N 479.621 4.080 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1S(=O)(=O)Nc1ccccc1 408545764 NZDFGLAHLRTSIU-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 408584709 UBBHWGAXEPVWOF-LJQANCHMSA-N 487.021 4.335 0 40 JIAB COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)cc(I)c1O 408635244 YNWYTQWXZQTKGF-ZSOIEALJSA-N 469.256 4.364 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)C2CCCCC2)cc1 408636358 OWUZKRORKLJQBK-UHFFFAOYSA-N 460.596 4.364 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3C)C(=O)[C@H]2C1 408645006 UCQITYDKFBYIMF-PMVMPFDFSA-N 486.568 4.416 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(F)cc2)cc(C)c1Br 408652376 HXZSBKOHDLRAPQ-UHFFFAOYSA-N 451.292 4.106 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc(C)c1Br 408658214 QHVAMUJHGXAXSQ-FUHWJXTLSA-N 473.367 4.157 0 40 JIAB COc1cc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c(OC)cc1Cl 408706090 VCNQNDTXAZIQHL-UHFFFAOYSA-N 454.976 4.159 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1 408859327 VVKCOPWXUHMDHL-CVGPFBNFSA-N 497.016 4.239 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409055577 CMBSEBJTMFLIPX-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cccc1OC 409156752 OZOXPSALUZFFSB-WOJGMQOQSA-N 458.561 4.491 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 409353272 ZXJYXUNFHHCWEO-KBJQKGLCSA-N 476.046 4.068 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409393492 XCVGVJCVMFKYPD-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB CC(C)(Oc1ccc([C@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 524731564 CBUZHNYWLVBOAM-MCYKXBRJSA-N 465.421 4.365 0 40 JIAB biogenic Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)(C)C)CCO2)ccc1Cl 585287085 SIFGCYIZRIBGLD-VWLOTQADSA-N 465.034 4.464 0 40 JIAB CC(C)(C)OC(=O)[C@H]1c2ccccc2CCN1C(=O)c1cn2ccc(Br)cc2n1 1615610233 GIPZASCHJVDHKV-LJQANCHMSA-N 456.340 4.178 0 40 JIAB O=C(Nn1c(SCC2CCCCC2)nc2ccccc2c1=O)[C@H]1CC(=O)N(c2ccccc2)C1 2298247529 DDVOQODYVFXJIO-IBGZPJMESA-N 476.602 4.192 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)[C@H]1COc2ccccc2O1 888219 YTWOOKVTYSQCEA-SXOMAYOGSA-N 486.568 4.361 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)Cc2nnnn2C2CCCCC2)cc1 927553 KJSQWCVVSGSYMH-UHFFFAOYSA-N 488.592 4.239 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)c12 2149121 NOQNRZCVWNEHKT-FQEVSTJZSA-N 471.575 4.415 0 40 JIAB biogenic CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2150247 QLXKFUKKIMOPKW-IBGZPJMESA-N 457.548 4.079 0 40 JIAB biogenic COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)c1 2373788 ZTGNLOVLYZJQPL-FCKOQQNDSA-N 456.592 4.389 0 40 JIAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1OC 2726156 VXEJONWJKHAPIC-INIZCTEOSA-N 452.532 4.096 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)CSc3nnc(-c4ccccc4F)n3C)c[nH]c12 3389966 CDOCTUOXKSJBFX-UHFFFAOYSA-N 452.511 4.183 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc(OC)c1 3491064 FDZCXQMPUZWHGF-UHFFFAOYSA-N 461.543 4.193 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN(CC)CC)cc2c1 6193236 DRWZKTNTDOJOPS-UHFFFAOYSA-N 470.639 4.128 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCCCCC2)cc1 6442385 UOQFRCOAOCRHGA-VWLOTQADSA-N 472.593 4.154 0 40 JIAB O=C1C[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 8442436 GGYQYCPUPNPXPR-SFHVURJKSA-N 472.294 4.466 0 40 JIAB O=C(CN1CC=C(c2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 8753918 AKQPSSQLDNCMIT-UHFFFAOYSA-N 455.514 4.395 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)C1=O 9119915 GCZCXWOQRPWURR-OLILMLBXSA-N 498.583 4.364 0 40 JIAB COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1OC 9281649 JXOTUBXGEMPXRV-INIZCTEOSA-N 455.879 4.065 0 40 JIAB O=c1[nH]c(-c2cc(Br)ccc2O)nc2c1Cc1cc(Br)ccc1O2 9290405 CSNNKGUMLKMTSX-UHFFFAOYSA-N 450.086 4.364 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@](=O)C3)cc(OCC)c1OCC 9414030 HPUYVHCEZSSWNY-DHUJRADRSA-N 499.589 4.092 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)C1 9445370 RVXYXMFYFCNPAA-HNNXBMFYSA-N 485.587 4.212 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9465558 NHBHQGPHIZCAKS-QWRGUYRKSA-N 480.316 4.412 0 40 JIAB COc1ccc([C@H](CNC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)N2CCCC2)cc1 9495486 XLAXXRHUMXGWGI-SANMLTNESA-N 482.584 4.020 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)o1 9577952 XUORWVXNOIZPSI-UHFFFAOYSA-N 476.558 4.374 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 9579460 GUGUZEAHXUJWDU-QHCPKHFHSA-N 495.626 4.175 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(C(C)C)c(C)c1 9639139 MAMOSLQBOKUCCQ-UHFFFAOYSA-N 460.596 4.319 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cc1 9762696 PECHKNJDEMSPQC-UHFFFAOYSA-N 459.564 4.198 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 9812327 ZHNCOEDZHPIURP-INIZCTEOSA-N 466.504 4.006 0 40 JIAB CCCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 9983173 QJBSENVZHKVHLG-HZPDHXFCSA-N 466.987 4.179 0 40 JIAB Cc1cc(C)c(NC(=O)[C@H](C)OC(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)c(C)c1 10068508 NJAYNROUBKSYAI-SFHVURJKSA-N 455.532 4.363 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)o2)c(C)c1 10220638 YGZFBJCAYSXGLL-UHFFFAOYSA-N 454.552 4.169 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)c1C 10244583 IACRZNLTTGECTI-UHFFFAOYSA-N 458.543 4.485 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccc(C(=O)O)cc3)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358854 BEMGFMSBZKTWSU-OAQYLSRUSA-N 478.530 4.038 0 40 JIAB CCOc1ccc(C(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 10751759 AVHAJZMTTXAENX-UHFFFAOYSA-N 490.931 4.341 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 12483835 NBUQURKKNSMJII-DEOSSOPVSA-N 491.569 4.059 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)n2)cc1 12548545 XCSXSTGRENLNMZ-UHFFFAOYSA-N 466.382 4.125 0 40 JIAB CC[C@H](c1nnc(SCC(=O)NC(=O)c2ccc(Cl)cc2)n1Cc1ccccc1)N(C)C 12550830 KVOCPHAYIUASCZ-LJQANCHMSA-N 472.014 4.041 0 40 JIAB O=C(O)CCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)cc1 12551993 XILPUJBTYGVPDB-UHFFFAOYSA-N 471.375 4.465 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 12609886 JCJCWOCOCIVFMW-UHFFFAOYSA-N 466.489 4.138 0 40 JIAB CN(C)[C@@H](CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccccc1Cl 12790953 FNHJZIGHDMUPSR-RTWAWAEBSA-N 456.011 4.162 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1c(C)cccc1C 12858826 QQHYTYCXYXIHAJ-UHFFFAOYSA-N 489.597 4.298 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1 12987367 PHUNYMVSBFPXDJ-QFIPXVFZSA-N 480.989 4.252 0 40 JIAB Cc1nn(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)c(C)c1C 13010089 FGSFIPKVRWOZIL-UHFFFAOYSA-N 452.515 4.271 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCCO2 13118020 XLPGUKYAINRART-AWEZNQCLSA-N 454.527 4.160 0 40 JIAB O=C(Nc1ccccc1Br)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 13135385 UEGUWCRGXIHMHR-GOSISDBHSA-N 477.405 4.265 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4ccncc4)nn2c(=O)n3Cc2ccc(F)cc2)CO1 13732206 NECHYFLJCSFBIE-UHFFFAOYSA-N 461.522 4.206 0 40 JIAB CN(Cc1ccco1)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 14094912 VZNKVVSORDXRGG-UHFFFAOYSA-N 464.543 4.295 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2ccc(Cl)c(Cl)c2)cc1 14155238 LURGYZPJRVHOEE-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)Cc3c(C)nc4nc(C(F)(F)F)nn4c3C)cc2)cs1 14899824 CDZXPFRFUZPAAR-UHFFFAOYSA-N 474.512 4.093 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)c1 15133072 HXPVNVMXJXYSFT-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB CN(CCOc1ccccc1Cl)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 16047059 CZHSQNOLCBAERN-SANMLTNESA-N 463.965 4.298 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)c(C)c3)s2)cc1OC 17052740 ZOQWKWWWWGCHEA-UHFFFAOYSA-N 453.564 4.050 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 19856415 YQBHWLUYRLDGQZ-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1Cl 20006629 JVRNSZUAHYATQN-FQEVSTJZSA-N 480.920 4.155 0 40 JIAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009575 IURWIQNZSCRXIS-NRFANRHFSA-N 472.994 4.439 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1)c1ccccc1 20108892 FWNRQXHFSAOHKN-UHFFFAOYSA-N 463.559 4.032 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 20323681 FTQMQNYBORPFTG-PNHLSOANSA-N 497.960 4.450 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1Cl 22269531 ZYUQAZXGQNLKCR-OAQYLSRUSA-N 476.957 4.406 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1-c1ccc(F)cc1)N(C)C 22522609 ZXOFCALKKORJCX-NSHDSACASA-N 469.373 4.462 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 23011576 WLKMLWRBBQWJET-UHFFFAOYSA-N 473.451 4.488 0 40 JIAB CCN(Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C[C@@H]1COc2ccccc2O1 24771853 DSZLIQQBGWCMQM-QGZVFWFLSA-N 451.523 4.453 0 40 JIAB COc1ccc(NC(C)=O)cc1S(=O)(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 24923867 IRZUKSTWUICLED-LJQANCHMSA-N 469.588 4.307 0 40 JIAB CCc1c(C(=O)N(C)CC(=O)Nc2ccccc2Br)cnn1-c1ccc(F)cc1 24976037 APCCYOCCUQCEML-UHFFFAOYSA-N 459.319 4.047 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc(Cl)c1OCC(C)C 25055130 JOOGJXAYYDKSQX-INIZCTEOSA-N 487.984 4.219 0 40 JIAB O=C(c1csc2c1CCCC2)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 27077261 MJXGWQRPVNQCIX-UHFFFAOYSA-N 459.420 4.080 0 40 JIAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4ccc(Cl)c(Cl)c4)nnc3nc2O)cc1 27299289 TYYPQXLVELKKID-UHFFFAOYSA-N 475.361 4.162 0 40 JIAB O=C(c1ccc(COc2ccc3c(c2)CCC3)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 28227178 MPGNOCXETMFTQM-UHFFFAOYSA-N 460.530 4.034 0 40 JIAB O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2 28628361 YPBHGDOHMBHJTF-RBXDXQPVSA-N 450.815 4.489 0 40 JIAB Cc1cc(=O)n2nc(CSc3nnc(-c4cccs4)n3Cc3ccccc3)sc2n1 29989436 JBNOWAOLBPPYSX-UHFFFAOYSA-N 452.590 4.120 0 40 JIAB C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(F)cc1 30851766 WYZHIUNLZWJXHK-JTQLQIEISA-N 453.750 4.429 0 40 JIAB Cc1nc2ccccc2nc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(Br)cc23)CC1 32072213 GCWLASVUCRPZRZ-NRFANRHFSA-N 480.366 4.130 0 40 JIAB Cn1c(Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)nnc1SCc1ccc(Cl)cc1 32603963 SHQNNJQZKVWCSK-UHFFFAOYSA-N 486.041 4.126 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@H]1CCCN(c2cnccn2)C1 32777500 WAJMXLLJINDZAD-FQEVSTJZSA-N 456.525 4.001 0 40 JIAB COc1cc(CNC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC 32932535 KXOJTZGCMNQBPT-HNNXBMFYSA-N 473.879 4.065 0 40 JIAB Cc1cc(C)nc(NN/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)c3ccccc32)n1 33014571 ZZUVINZPHGECPY-XDHOZWIPSA-N 453.424 4.257 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 34257032 AEMFCFMXFWCPLU-GNLYISQLSA-N 465.546 4.428 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)C(C)C)cc1 35132284 IWAXDRCPUDYNQR-QFIPXVFZSA-N 481.622 4.298 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(C)[C@@H](C)c1ccc(-n2cnc3ccccc32)cc1 36391684 JESMPDVNBAAQCU-HNNXBMFYSA-N 455.561 4.255 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 38556566 PNQNAJVUKMUZQX-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)c1 40040042 AJGWESBRLBVFJW-DEOSSOPVSA-N 493.629 4.316 0 40 JIAB COc1ccc2[nH]cc(CCn3ccc4c(nnc5c(-c6ccc(Cl)cc6)cnn54)c3=O)c2c1 40395843 GIQFDMJQZBZEES-UHFFFAOYSA-N 470.920 4.492 0 40 JIAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OC)no4)ccn3n2)cc1 44166435 MEKFKXBKSXJNLZ-UHFFFAOYSA-N 471.517 4.449 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)S(C)(=O)=O 44871989 UKFKWJQKXWUEKN-UHFFFAOYSA-N 478.058 4.107 0 40 JIAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 44880833 MSDTZDHYOMPBOD-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB COc1cc(CCC2CCN(C(=O)CN3C(=O)CSc4ccccc43)CC2)cc(OC)c1 57992653 NGQUBRKIBONUJU-UHFFFAOYSA-N 454.592 4.014 0 40 JIAB COC(=O)[C@H](CCSC)NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O 62001583 IICOPNMUPRJJPV-IBGZPJMESA-N 459.564 4.116 0 40 JIAB biogenic O=C(c1cnc2scc(-c3ccccc3Cl)n2c1=O)N1CCN(c2ccccc2F)CC1 64788017 XKJTVFYLJIMQOZ-UHFFFAOYSA-N 468.941 4.178 0 40 JIAB CCS(=O)(=O)[C@](Br)(I)C(=O)c1ccc(Cl)cc1Cl 96518569 PAJUHSHHLPRSHW-SNVBAGLBSA-N 485.952 4.095 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 103527573 NAPWZHSPJUSRDX-QLDGJZPUSA-N 476.747 4.078 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103527729 ZYGOTKFLKXJDRS-KEZOAJOQSA-N 485.927 4.110 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103859893 FXFFZFRMQMZOEJ-QUMGSSFMSA-N 479.536 4.074 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c1 108019371 WJFHCZBEHYKDLO-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C1=O)N1CCCCC1 205787842 MXMQADXPBGDKII-KGENOOAVSA-N 454.523 4.454 0 40 JIAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccc2c(c1)OCCO2 222690929 KKFFSAWRMIKYMG-INIZCTEOSA-N 478.998 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc2ccccc2c1 222779692 PJENAEIYSJZMPV-UHFFFAOYSA-N 452.576 4.343 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223010621 RTDXTXPMASXSGG-INIZCTEOSA-N 494.389 4.116 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223394268 RXVHMFPUHKVRSJ-QFIPXVFZSA-N 498.023 4.438 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1 224061801 WPTWDDWEIIEFHA-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 224974166 YXHHUEICERRBNP-UHFFFAOYSA-N 480.030 4.363 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2C)cc1 224997243 GLAHDYICWFBXDX-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 225462624 YZKAMAMLDMMXKM-MRXNPFEDSA-N 455.352 4.144 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 225727182 QCASFHFATINYKS-MRXNPFEDSA-N 465.363 4.157 0 40 JIAB S=C(NCc1cccnc1)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1 225941214 HERHWEYRQKUGLQ-UHFFFAOYSA-N 459.623 4.259 0 40 JIAB O=C1CO[C@]2(CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)CC2)CN1c1ccccc1 257230312 GBRSLNANAKOMBU-SANMLTNESA-N 450.554 4.452 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)cc1C 408556312 HPECEJBDNDFUBY-INIZCTEOSA-N 481.412 4.196 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1 408639982 HSZFRJYFOTWUNM-SFHVURJKSA-N 454.482 4.063 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408657740 HOCHVSGKCPWZGJ-AFHBHXEDSA-N 485.323 4.100 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Br)c1OCC(=O)O 409020215 MRZNAEFJFOCQOX-WWNSAXIVSA-N 458.330 4.146 0 40 JIAB CC(=O)c1ccccc1OC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 409197455 FUZYLZBYVLSTFV-FFXFUVGVSA-N 465.505 4.075 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409238775 LXQAQXDTCAIQOR-LPYMAVHISA-N 472.497 4.374 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@@H]12 409343297 DWXJUSQMGXUPKL-YCJWUMIHSA-N 479.532 4.392 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409355734 KNRIXKOOVWZIBS-HNNXBMFYSA-N 480.619 4.438 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1OC 409393049 VCTOOHWXFVOZCV-MRXNPFEDSA-N 472.588 4.161 0 40 JIAB COc1cc(CN2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cc2c1OCO2 643562047 KITSKIKHZQDLOW-HXUWFJFHSA-N 480.605 4.316 0 40 JIAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1cn(C)nc1C)CCOCCO2 643573920 RHCRVSOFDTUACJ-UHFFFAOYSA-N 461.606 4.252 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCC(C(=O)c4ccc(O)cc4)CC3)c2)cc1F 643640871 UJIYEWKQDVMMII-UHFFFAOYSA-N 496.560 4.376 0 40 JIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4c3ccccc3)c2)n1 1848357569 JFAKDNLYPPDAPC-DEOSSOPVSA-N 469.589 4.363 0 40 JIAB Cc1c(Cl)cccc1S(=O)(=O)NC(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccccc2OC(C)C)CC1 2037873527 TUNJYEZGJPNJIY-LMNJBCLMSA-N 495.041 4.272 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CCC[C@@](O)(COc4ccc(C)c(C)c4)C3)sc2c1 2037916137 QOFCCITYISGZJR-VWLOTQADSA-N 469.607 4.156 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCCCC5)cc4)ccc1c23 971248 UDEWHZPAVKKALX-UHFFFAOYSA-N 463.559 4.247 0 40 JIAB O=C1[C@H]2C=CC=C[C@H]2N=C(CSc2nnnn2-c2ccccc2)N1c1cccc(C(F)(F)F)c1 1092779 SYYHPIXFGBYFLS-RBUKOAKNSA-N 482.491 4.329 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)NC2CCCCC2)c1C 1434672 UTHNTZGITGQRJC-UHFFFAOYSA-N 458.536 4.277 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1O 2377592 DTYLLGHDKLUTBW-QKSFETHESA-N 466.562 4.033 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 2430369 ZKZUDSGOXJNPSH-YDLHNXBPSA-N 470.356 4.041 0 40 JIAB O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1ccc(I)cc1 2630558 YAYBEWPOTKTQFR-UHFFFAOYSA-N 463.193 4.034 0 40 JIAB COc1ccccc1N(CC(=O)NCCCc1ccccc1)S(=O)(=O)/C=C/c1ccccc1 2644285 FOXGBACCQUXPAX-CZIZESTLSA-N 464.587 4.251 0 40 JIAB O=C(NCc1cccs1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2645526 NBNQABHWTAYGIQ-XMMPIXPASA-N 462.596 4.333 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3Cl)cc2)nc(C)n1 2736866 UWTDKQCZXBZVJX-UHFFFAOYSA-N 451.335 4.453 0 40 JIAB CC(C)(C)c1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)cc1 3230031 CVCDLTHQKQHMTK-UHFFFAOYSA-N 485.631 4.381 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)s3)c2)C1 3263864 WVUXWMWHIZOQPG-KBPBESRZSA-N 455.985 4.108 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc2c1CCCC2 3296206 OZTVSDIFMOZURH-UHFFFAOYSA-N 493.614 4.356 0 40 JIAB O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)OCc1csc(-c2ccccc2)n1 3305685 MMFOERPBXZTJBQ-UHFFFAOYSA-N 457.360 4.139 0 40 JIAB COc1cccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccc(C)cc2)c1 3385270 ZMXNSHCAJZKNQO-UHFFFAOYSA-N 456.531 4.106 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]n2)c(O)c1 8556833 BSFLFSTYFOWWSZ-UHFFFAOYSA-N 462.531 4.168 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1 8614038 SUJOBIQBKZOXNC-UHFFFAOYSA-N 499.995 4.193 0 40 JIAB O=C(CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12)Nc1nccs1 8659908 DBXJHRYDJOZMSD-UHFFFAOYSA-N 454.552 4.398 0 40 JIAB Cc1ccc2c(CC(=O)Nc3ccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)cc3)coc2c1 8710302 MWUVPYLHPXDFAZ-UHFFFAOYSA-N 478.526 4.494 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1SCC(=O)NCc1ccco1 8735950 LKZDHXQTNPFXAW-UHFFFAOYSA-N 474.586 4.421 0 40 JIAB CSc1ccc(/C=C2\SC(=O)N(CCNC(=O)c3ccc(OC[C@H]4CCCO4)cc3)C2=O)cc1 8824799 VXNWKHFKXIODBN-AREJXAQWSA-N 498.626 4.433 0 40 JIAB COc1cc(CNCCCN2CCCC2=O)ccc1OCCOc1cccc(Br)c1 8922718 ISSSXJFSURYVIN-UHFFFAOYSA-N 477.399 4.018 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCCC1 8966107 UIAUKSJNKOUROF-UHFFFAOYSA-N 454.548 4.041 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)s2)cc1C 9056767 RHCPDVMCIZFTJY-IBGZPJMESA-N 488.660 4.211 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)NC[C@@H]1CCCO1 9111847 YFVHWKXINUDCPX-KRWDZBQOSA-N 467.982 4.456 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)COc3cc4oc(=O)c5c(c4cc3Cl)CCC5)c2c1 9130624 QGKCXRDNXSJJEM-UHFFFAOYSA-N 466.921 4.163 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)N1CCCC1 9245447 IZMSQVYVDJUBOB-RUZDIDTESA-N 458.558 4.258 0 40 JIAB COc1cc(-c2c(NC(=O)Cc3ccccc3)n(C)c3ccccc3c2=O)cc(OC)c1OC 9327856 ZMFRUQQGRRNYTR-UHFFFAOYSA-N 458.514 4.413 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)CCC3)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9415894 DRMJCQAXHUFCKQ-UHFFFAOYSA-N 453.589 4.336 0 40 JIAB Cc1c(C)n(-c2ccc(F)cc2)c2ncn3nc(CCCN4C(=O)c5ccccc5C4=O)nc3c12 9420401 XYEQCSKYVCOJGD-UHFFFAOYSA-N 468.492 4.053 0 40 JIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccncc4)nc13)O2 9446334 AXGLVCYCEKDRPT-OAQYLSRUSA-N 458.485 4.361 0 40 JIAB CC[C@H](C)N(C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12)[C@@H]1CCS(=O)(=O)C1 9497821 MNVZPIRIXRWMBJ-UONOGXRCSA-N 459.395 4.043 0 40 JIAB Cc1sc2nc([C@H](C)Sc3nnc(-c4ccccc4Br)n3N)[nH]c(=O)c2c1C 9641531 KIYKIMJFWGGHGI-JTQLQIEISA-N 477.413 4.190 0 40 JIAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CC(=O)Nc3ccccc32)c1 9712279 ASOZGUQQHAMTFS-UHFFFAOYSA-N 463.559 4.281 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 9782321 YCGVJOOTTIANKQ-OAQYLSRUSA-N 454.954 4.327 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9832373 DTXLCVQJNQVBKK-UHFFFAOYSA-N 475.592 4.131 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc4c(c3)OCCCO4)cc2)cc1C 9884762 NISAOBILXXYFGM-UHFFFAOYSA-N 466.559 4.196 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(Cc4ccc(OCC)cc4)CC3)C2=O)cc1 9934122 YMPCNYNZHCRYMM-RUZDIDTESA-N 450.579 4.461 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 9958645 LCSROACPLSDRIM-YADHBBJMSA-N 499.036 4.186 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1N1CCCC1 10009890 FYPAVEOIDJLBTO-UHFFFAOYSA-N 455.502 4.246 0 40 JIAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 10040205 VKUFEUQKRLAHFK-QHCPKHFHSA-N 457.935 4.094 0 40 JIAB COc1ccc(N2C(=O)N[C@H](c3c(F)cccc3F)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10353723 XNFBLACIPBTJOT-NRFANRHFSA-N 454.433 4.453 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC 10408682 UDPXOBXFTOMMEX-IBGZPJMESA-N 458.628 4.299 0 40 JIAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]1)C(=O)Nc1cc(Cl)ccc1C 10433703 VALZTCYMZAITHS-SFHVURJKSA-N 492.022 4.382 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1C 10442596 BJGJRNSUCNOEDB-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(Cl)c2)cn3C2CC2)CC1 11314914 YMBFNDBSNLPNPF-UHFFFAOYSA-N 497.954 4.154 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N2CCCCC2)CC1=O 12062063 VNFPEVCXBBGNSS-KRWDZBQOSA-N 466.969 4.231 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1)C(=O)O 12389271 DUHZALYNABWWKC-DMZKTXOQSA-N 457.910 4.416 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)cc1 12521724 AQOQZTCVPFTUFF-UHFFFAOYSA-N 455.624 4.450 0 40 JIAB COc1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc(OC)c1C 12536250 DTCSZALZKKOCBG-UHFFFAOYSA-N 498.557 4.227 0 40 JIAB O=C(COc1ccc(Br)cc1Br)NCCCn1cnc2ccccc21 12539809 CLMKCHWUZNGMOV-UHFFFAOYSA-N 467.161 4.147 0 40 JIAB CC(=O)NCCc1ccc(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)cc1 12554088 FWQWXQKQMKMJMS-UHFFFAOYSA-N 460.559 4.489 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 12610236 GWZMBEKBNUHZDM-GCJKJVERSA-N 478.618 4.096 0 40 JIAB CC1=NN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(C)cc2)[C@](O)(C(F)(F)F)C1 12624035 AIXQGOYFDXZJAK-OAQYLSRUSA-N 475.496 4.194 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC3CCCC3)c3ccco3)n2)cc1 12703461 RVDLFOLJHXZJNS-AREMUKBSSA-N 498.587 4.383 0 40 JIAB COc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3c(=O)n2[C@@H](C)c2ccccc2)cc1 12766304 KQLYWPURXUDBJZ-KRWDZBQOSA-N 488.569 4.455 0 40 JIAB Cc1cccc(CN2CCN(C(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3C)CC2)c1 12784358 VBBVUJJPGLXKAO-UHFFFAOYSA-N 498.656 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3cccc(Cl)c3)CC2)cc1C 12935327 KOIDEFHHKUEABQ-UHFFFAOYSA-N 487.025 4.241 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1 13031195 JBWHFPPFAKARNJ-AREMUKBSSA-N 470.577 4.072 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1cc(=O)n2cc(Br)ccc2n1 13069560 WBLUTKUBSMGAHR-UHFFFAOYSA-N 484.181 4.224 0 40 JIAB COc1ccc(OC)c([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c1 13502191 PEBHFISTGMRBRJ-RUZDIDTESA-N 474.561 4.331 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13507779 CKTWKQNDCLAKQZ-AREMUKBSSA-N 489.572 4.241 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccnc1)N(C(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCO2 13563955 JMCZVHUFBAVEAM-HSZRJFAPSA-N 478.936 4.306 0 40 JIAB O=C1C[C@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl 13577021 SJLOBUJPDJVQHA-SFHVURJKSA-N 494.469 4.461 0 40 JIAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(CSc4nc5ccccc5s4)nc3c12 13607685 UPGDGHKMTKDPPT-UHFFFAOYSA-N 493.662 4.320 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)CCC3)c1ccc(Cl)cc1 13728268 QNHUMFYPEYBHNC-UHFFFAOYSA-N 461.934 4.193 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)C3CC3)c2)cc1Cl 14240670 YEYYXIMAYFREEV-NSHDSACASA-N 473.378 4.340 0 40 JIAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)C1(c2ccc(Br)cc2)CC1 14247559 NXXQZLJMRBHCSL-UHFFFAOYSA-N 483.453 4.033 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 14276636 QMJUNNKOSJVYOQ-UHFFFAOYSA-N 493.032 4.358 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSC(c1ccccc1)c1ccccc1 15310093 HFKBAKUUTXVSNB-UHFFFAOYSA-N 496.654 4.477 0 40 JIAB CCOc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(OC)cc1 19898820 WBIJSUXUVLLCHC-QFIPXVFZSA-N 459.502 4.090 0 40 JIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 20046783 AJYPCNJWQVUMFI-JOCHJYFZSA-N 458.511 4.431 0 40 JIAB COc1cccc(C2=NO[C@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1 20274137 VJYBVVRXIQGRNJ-SANMLTNESA-N 455.558 4.122 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20452587 YSIGDBCYAZHSCI-UHFFFAOYSA-N 455.407 4.194 0 40 JIAB O=C(c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20533854 UZBZYLPMWZXMGP-UHFFFAOYSA-N 495.535 4.317 0 40 JIAB CCCC(=O)Nc1ccc(-c2csc(NC(=O)CCc3c(C)nc4ncnn4c3C)n2)cc1 21499433 JCIVJVYBEHHBLA-UHFFFAOYSA-N 463.567 4.175 0 40 JIAB CCOC(=O)C1CCN(c2nc(OCC(=O)Nc3cccc(Cl)c3)cc(C(C)C)n2)CC1 21658148 PRVLNHBAMVKTKS-UHFFFAOYSA-N 460.962 4.050 0 40 JIAB CC[C@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(O)n1)C(=O)Nc1cccc(OC)c1 21882649 XAZNWHUOMJIQIM-IBGZPJMESA-N 467.551 4.029 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1occc1CS(=O)(=O)c1ccccc1)CC2 22024064 MSZWFDLFZMPRCD-UHFFFAOYSA-N 469.559 4.249 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)CC1 22605721 FDBWKHNWYYPHPP-UHFFFAOYSA-N 470.639 4.101 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(C)c2)cc1OC 27753198 YEEUYISLCSXGTQ-UHFFFAOYSA-N 489.601 4.106 0 40 JIAB O=C(NCc1cccnc1)C1CCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1 30654477 HMRHQSIYVOZVDC-UHFFFAOYSA-N 491.901 4.108 0 40 JIAB CCCCOc1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2CCCOC)cc1 33589262 QUPLHZHPFRPDPS-UHFFFAOYSA-N 462.550 4.425 0 40 JIAB COc1ccc(S(=O)(=O)N2N=C(c3cccs3)C[C@H]2c2ccc3nccnc3c2)cc1 39563655 DECFVHFCAPUZKZ-NRFANRHFSA-N 450.545 4.240 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)n1 40718114 LVPGCRXGFYLDOQ-UHFFFAOYSA-N 462.984 4.278 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(OC)c(OC)c1)C3 54278230 RVMCKKYBSYUKFF-UHFFFAOYSA-N 481.545 4.275 0 40 JIAB CC(C)(C)OC(=O)NCCNC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C(F)(F)F 60158809 MIASHVJIWYTHBT-UHFFFAOYSA-N 466.382 4.164 0 40 JIAB COC(=O)CCNC(=O)/C=C/c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 62715940 LBTDXVLKVPULEJ-BQYQJAHWSA-N 482.758 4.383 0 40 JIAB COc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 67207960 UZJNEGWIXLINRC-UHFFFAOYSA-N 472.423 4.429 0 40 JIAB C[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccccc1NS(C)(=O)=O 69611479 OGJDHOIDIQCIHC-MRVPVSSYSA-N 482.219 4.136 0 40 JIAB COc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccc(OC)c2)cc1 71328677 FVALNZUKFJSGOO-QHCPKHFHSA-N 479.554 4.339 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc(F)cc2)C1 72314386 KCCUYMBQVXVUPQ-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(O)c2)cc1 96114055 DRRVYJQATQILMF-ZJSXRUAMSA-N 459.454 4.047 0 40 JIAB biogenic CC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)c1 97986200 RWBJBIPIMZDYRN-KGENOOAVSA-N 465.575 4.409 0 40 JIAB CCCc1nn(-c2nc3ccccc3s2)c(O)c1[C@@H]1CC(=O)N(c2ccc(C(C)=O)cc2)C1=O 101983688 KRFVOMIKWARZDJ-KRWDZBQOSA-N 474.542 4.390 0 40 JIAB CCOC(=O)[C@H]1CCCN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1 102894108 BLGQMYDGVKXJQL-FUHWJXTLSA-N 452.536 4.121 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 103859888 FXFFZFRMQMZOEJ-XPGKHFPBSA-N 479.536 4.074 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223552460 SRTBINXBXZFNGX-QGZVFWFLSA-N 498.989 4.190 0 40 JIAB O=C(NCCSC1CCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 223735170 LGQRNKKSDNOFMO-NRFANRHFSA-N 481.039 4.088 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1C 223917139 PMEVMKZOXYZRCU-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224127287 JUVMJENUPUNKMQ-UHFFFAOYSA-N 474.932 4.217 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 224453263 UGYLIGLIQUNNDX-NVQXNPDNSA-N 494.613 4.369 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 224748854 FUZPRRWZWCCFLO-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB Cc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(C)c1 224760095 NAMWTJCXVIKZFS-CYBMUJFWSA-N 450.973 4.100 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Cl 224977761 MVUYCUOVARIIHV-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225647869 KLVIXMRLKKLQJO-GOSISDBHSA-N 454.548 4.131 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 225713546 GPNXUJSYHBTKEQ-OAQYLSRUSA-N 461.400 4.468 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)c1ccc(Cl)c(N(C)S(C)(=O)=O)c1 225971434 DTDLPYXTQUQNQZ-NSHDSACASA-N 457.777 4.090 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@H](C)CCC[C@H]3C)c3ccccc3n12 245230447 RWOMIBQVUPSWEA-VAMGGRTRSA-N 496.681 4.357 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C1=O 254806323 QBEWJNRUHOQDPH-ZSMFMSGDSA-N 498.583 4.256 0 40 JIAB Cc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)cc2F)[C@@H]1O 257245006 INSLISYWRFUMKZ-LGKPFJOYSA-N 462.537 4.179 0 40 JIAB C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CCO)Cc3cccnc3)ccc2O1 257309000 TZCKYEQZQDYYQB-AREMUKBSSA-N 468.956 4.374 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl 408612186 ULTDKZXVEWBLIP-UHFFFAOYSA-N 478.014 4.069 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc1 408616517 GYDGQVSZVHBIRY-MRXNPFEDSA-N 452.532 4.333 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)cc1 408695369 SPULJNZALIJYJP-UHFFFAOYSA-N 486.375 4.093 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)C1 408701409 XLOYGXMMJVYGLQ-NZQKXSOJSA-N 472.651 4.357 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(=O)N1CCC(C)CC1 408706077 UTNRGIZRGPNXRT-UHFFFAOYSA-N 467.385 4.131 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 409027139 AQMAQTXSQDJULR-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccc(C)cc2)cc1 409027181 BONUABQOPLGHAQ-UHFFFAOYSA-N 476.664 4.381 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409347803 MWQWZGYFQVCQBI-UHFFFAOYSA-N 450.351 4.034 0 40 JIAB Cc1ccc(NC(SCC(=O)Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409377266 HGWREWXBHBYMQJ-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)NCC1(N2CCCC2)CCOCC1 591332827 XMXKNPGUVHCRCA-UHFFFAOYSA-N 465.425 4.100 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)Cc3ccccc3)Cc3ccccc31)N2Cc1ccncc1 643577456 LGWWCSGQYKBTHZ-IZLXSDGUSA-N 482.628 4.443 0 40 JIAB Cc1cccc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c1C 643579066 RVSAOHOTNHHCOX-UHFFFAOYSA-N 464.606 4.223 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCCN(C)CC3)cc2Cc2cccc(c2)C1 643580201 QLYCMNAQCZZEBX-UHFFFAOYSA-N 493.692 4.312 0 40 JIAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1OC 650920 AUZRWSAYMYVCIC-UHFFFAOYSA-N 461.975 4.312 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)cc1 651087 KYVFDGZMLMCQRY-UHFFFAOYSA-N 474.542 4.216 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccccc1 906613 IMTPBELQOIJERR-HXUWFJFHSA-N 497.665 4.272 0 40 JIAB COc1cc(NC(=O)c2cccnc2)c(OC)cc1NC(=O)c1ccc(Br)cc1 1324409 LMXQELANVLUPFX-UHFFFAOYSA-N 456.296 4.366 0 40 JIAB Cc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5c(Cl)cccc5Cl)c4[nH]3)CC2)c1 1324995 XKLFUDPMBIXMHX-UHFFFAOYSA-N 497.386 4.198 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc1 2688511 RAIZNONTRFDJMM-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB O=C(COC(=O)COc1ccc(Br)cc1)Nc1ncc(C(F)(F)F)cc1Cl 3285699 DSFISIZIOUSTQZ-UHFFFAOYSA-N 467.625 4.077 0 40 JIAB Cc1cc2oc(=O)cc(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)c2cc1C(C)C 3420550 OCBRPGRIDAQWKQ-UHFFFAOYSA-N 463.578 4.132 0 40 JIAB O=C(CCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 4092668 YOMXELLBZGOMRO-SANMLTNESA-N 471.561 4.029 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1cc(C)cc(C)c1 6462123 XYRKMOJPQVLWFX-HXUWFJFHSA-N 497.621 4.035 0 40 JIAB O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(I)cc1 8399790 UHCRKQWRLBARJR-UHFFFAOYSA-N 470.266 4.069 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O 8708362 JNBVAWVLANGRLJ-ZSNJSTEGSA-N 492.579 4.059 0 40 JIAB CNC(=O)CSc1nnc(-c2cc(Cl)ccc2OC)n1-c1ccc(OC)c(Cl)c1 8759892 VPNRRSINWLEBKA-UHFFFAOYSA-N 453.351 4.096 0 40 JIAB Cc1nc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)ccc1I 8831065 DPWOFHOTHILZSH-UHFFFAOYSA-N 469.348 4.156 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 8861301 BEVCDZIXVFKVHP-KRWDZBQOSA-N 473.558 4.279 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3sc4nc5c(cc4c3N)CCC5)cc2)c1C 8892186 UYGGUEYVHGNHPP-UHFFFAOYSA-N 483.575 4.025 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1S[C@H]1CCS(=O)(=O)C1 8897952 ZMMOXORBDCTIHF-IBGZPJMESA-N 482.631 4.203 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(OCC)cc3)ccc2=O)sc2c1CCCC2 8917594 TUEFUWRRNARZQY-UHFFFAOYSA-N 467.547 4.001 0 40 JIAB Cc1c(C)n(Cc2ccccn2)c2ncn3nc([C@@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 8993044 PHSYPNXMTRNLKD-JOCHJYFZSA-N 479.544 4.132 0 40 JIAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)C1=O 9092571 DWKSYEMNAOXOIQ-HHHXNRCGSA-N 467.481 4.214 0 40 JIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OCCO3 9112349 OZGCTXKVLJTJAS-IBGZPJMESA-N 496.629 4.271 0 40 JIAB C[C@@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 9224332 URWZDXLSYDAVQJ-QGZVFWFLSA-N 469.538 4.054 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3OC)CC2=O)cc1 9234632 KKFKFDHFFLBBEQ-HXUWFJFHSA-N 487.556 4.016 0 40 JIAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 9327956 CVMKWRWIHLSURO-KBXCAEBGSA-N 498.480 4.364 0 40 JIAB CCCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1 9334602 SARPOWAZNQOZBI-UHFFFAOYSA-N 479.027 4.111 0 40 JIAB CCOC(=O)[C@H](CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1 9382838 KCKODUAXFLDJOP-KRWDZBQOSA-N 454.577 4.126 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)C2CC2)c(Cl)cc1Cl 9460154 PCMQPVHTJRRJEF-LBPRGKRZSA-N 457.379 4.009 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(OC)cc(OC)c2)c1 9544676 NPYVUFSFQCSUOV-UHFFFAOYSA-N 470.547 4.180 0 40 JIAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O 9595292 OGKXTLUNCQQNFI-SJORKVTESA-N 480.996 4.492 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2CCOC)CCCC4)c1C 9665631 SLRMPLOXMREVBB-UHFFFAOYSA-N 489.663 4.023 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2cc(OC)cc(OC)c2)cc1 9934179 ONXFVHMVYKBHDD-XMMPIXPASA-N 489.528 4.079 0 40 JIAB CCCCCC(=O)Nc1cc(C(=O)OCC)ccc1N1CCN(C(=O)c2ccccc2)CC1 9934588 ZWKLQHQOELFTTG-UHFFFAOYSA-N 451.567 4.345 0 40 JIAB Cc1ccc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1C 9969222 CLJQTMNWDBLMRZ-UHFFFAOYSA-N 469.520 4.420 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2F)cc1 10186580 GPSPKBJOBCEFMY-UHFFFAOYSA-N 453.495 4.033 0 40 JIAB COc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 11240261 MOELSYNCXAAMSP-PMACEKPBSA-N 468.619 4.291 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccccc2I)ccc1Br 11439316 LSPCSUOOISBUPN-UHFFFAOYSA-N 474.092 4.158 0 40 JIAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC3CCN(C(=O)C4CC4)CC3)c2)cc1 12604583 QQVDOFIYJDUSBD-UHFFFAOYSA-N 497.661 4.269 0 40 JIAB COc1ccccc1Nc1ncccc1C(=O)OCc1nc(-c2ccc(OC)c(OC)c2)no1 12636435 UIVIAVIZRRJRDB-UHFFFAOYSA-N 462.462 4.258 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1 12768052 BXEJYXVZHDFCMA-JTHBVZDNSA-N 458.002 4.056 0 40 JIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc(Br)cc2Br)C1 12906165 BQXPTSKTVNRWHP-AWEZNQCLSA-N 496.199 4.468 0 40 JIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccccc1I 12973202 YSKIOBXRJCOIPP-GOSISDBHSA-N 478.330 4.228 0 40 JIAB COc1cccc(CN(C)C(=O)CCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1OC 12987174 HCCNDZYUBTUXJR-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1ccncc1 13023929 QYUVSXSZPXXBQG-SANMLTNESA-N 484.604 4.468 0 40 JIAB Cc1ccc([C@H](OC(=O)C[C@H]2Sc3ccccc3NC2=O)C(=O)NCCc2ccccc2)cc1 13561538 UVYBKIJKRMZQQK-NOZRDPDXSA-N 474.582 4.441 0 40 JIAB Cc1cccc(N2CCN(C(=O)Cc3csc(SCC(=O)c4ccc5c(c4)OCO5)n3)CC2)c1 13654788 MGPYHLQXLHEXDF-UHFFFAOYSA-N 495.626 4.047 0 40 JIAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)sc2cc1OC 15391408 AKLQRJHBLABCJS-CQSZACIVSA-N 475.592 4.129 0 40 JIAB Cc1cccn2c(=O)cc(COc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)nc12 15865408 DXGFYGJTLRRFGX-UHFFFAOYSA-N 455.923 4.036 0 40 JIAB COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)cc1Cl 15970315 FYIWAKOSYRDOKM-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2Cl)CC1 16681542 HSQCNZQNEMCHEL-UHFFFAOYSA-N 469.754 4.339 0 40 JIAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12 16806225 IFURAJZCSVCGIQ-LJAQVGFWSA-N 498.510 4.133 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1 17227208 GAOUVYHGWNWKTP-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB CCOc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009748 UMCLCDUOCMEJLS-NRFANRHFSA-N 488.993 4.276 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)N1CCCCCC1 20025124 LIHLZHASKWVYNH-KRWDZBQOSA-N 462.637 4.473 0 40 JIAB COc1ccccc1CN(C)C(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20481311 LKJBJMBKTZEWBI-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB COc1ccc([C@@H]2CSCCN2C(=O)CCc2c(C)c3ccc(OC)cc3oc2=O)cc1 20731879 RXVAMQJNLSMYJZ-QFIPXVFZSA-N 453.560 4.368 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c3cc2c1C 20760109 ONULKYNYUXAHKB-UHFFFAOYSA-N 473.573 4.179 0 40 JIAB biogenic COc1ccc(-c2noc(CN(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1 22256702 BSOVLOUUZIPRFS-UHFFFAOYSA-N 465.959 4.397 0 40 JIAB CCc1ccccc1N(CC(=O)N(C)Cc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 22430701 HGIQCFWYNLBONL-UHFFFAOYSA-N 466.603 4.420 0 40 JIAB CCOC(=O)Cn1nc(-c2ccc(OC)c(OC)c2)c(CC)c1-c1ccc(OC)c(OC)c1 22536329 FCIGGWODTKKCBD-UHFFFAOYSA-N 454.523 4.377 0 40 JIAB CC[C@@H](CO)NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 26571041 FFTZWADKOFRGAM-GJZGRUSLSA-N 470.205 4.041 0 40 JIAB Cc1ccc(OCC(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 27017384 FIGXGKNPBNLFSQ-QFIPXVFZSA-N 463.921 4.410 0 40 JIAB COc1ccc([C@H](CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCCC2)cc1 27667956 OOZIKOUZKYVUTE-BTUURDQESA-N 467.654 4.061 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@H](c1ccccc1)N1CCOCC1 30698141 RFDBYOPQRDYSSJ-AREMUKBSSA-N 482.584 4.351 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC1 32127753 MWGYXJOVUQXZNP-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1 32753578 FVRNEZHLMUFSFV-UHFFFAOYSA-N 450.897 4.308 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)c1ccccc1SCC(=O)N1CCCC1 32962395 KQNYTUTXAJOPLG-UHFFFAOYSA-N 477.424 4.444 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2nn(-c3ccccc3F)cc2Br)c(C)c1 36393361 VBKXFRZPISJRHU-UHFFFAOYSA-N 473.346 4.410 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cccc(OCCn4cncn4)c3)c3c(C)noc3n2)cc1 36397634 GEXLQVLAZBWPIJ-UHFFFAOYSA-N 454.490 4.429 0 40 JIAB C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 38693573 AAXULNRTQOAGFK-FYSMJZIKSA-N 482.533 4.134 0 40 JIAB CS(=O)(=O)N1CC[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21 38833125 IDTATWGSJISMAE-XMMPIXPASA-N 485.005 4.486 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)s1 39976023 XQCOJJCLHWNHAV-UHFFFAOYSA-N 465.571 4.072 0 40 JIAB COCCOCc1ccc2ccc(CN3CCC(NC(=O)c4cccc(OC)c4)CC3)cc2c1 43195152 JTUUKISUAHMPPK-UHFFFAOYSA-N 462.590 4.406 0 40 JIAB CCCCN(c1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(Br)cc1 48303379 JKBJGWXISCAMNN-UHFFFAOYSA-N 453.402 4.281 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(sc3ncccc32)c1=O 48988307 ZPVHGSGTPJAYFD-UHFFFAOYSA-N 482.587 4.308 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)c(C)c1 57492862 NUGOYBJWPAVKSF-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 58161250 UOJAVKVPKFWZGU-HHHXNRCGSA-N 472.589 4.082 0 40 JIAB CC(C)(C)OC(=O)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccn1 73633068 IXYYCYGMYFOPNT-GOTSBHOMSA-N 496.608 4.345 0 40 JIAB COC(=O)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 101129834 AKSBUIYBTCXUBN-VJBWXMMDSA-N 476.916 4.173 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc(C)c1Br 102099280 IOFCYRHNODJGOY-RNDWMSIDSA-N 481.390 4.429 0 40 JIAB Cc1cccc(-c2cc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@@H]4C3=O)n(Cc3ccccc3)n2)c1 102952761 PAKIPAPYINVIEW-GOTSBHOMSA-N 470.573 4.411 0 40 JIAB COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2ON(c3ccccc3)[C@@H](C3CCCCC3)[C@H]2C1=O 104186738 WBVKHQKSXSTCGO-HSALFYBXSA-N 454.548 4.102 0 40 JIAB Cc1ccc(CNC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 197588971 YCFQGSAEECFVJA-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB COC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)cc1OC 214127704 GGXVYKCEDPONSS-GIJQJNRQSA-N 492.347 4.246 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(OC)cc1 223131439 NVNCQNMHAYXMPI-AREMUKBSSA-N 460.574 4.159 0 40 JIAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)c1 223289305 UGOODNHLNNHQTR-UHFFFAOYSA-N 458.624 4.171 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 223825730 KUCOFSWDYCLCKK-UHFFFAOYSA-N 466.603 4.414 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224759446 SKVWYHOAWMYWBZ-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225028155 RIPHJXRMNIPDRC-UHFFFAOYSA-N 473.363 4.215 0 40 JIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C 225423134 WCDBSHPDMPMJQI-XZOQPEGZSA-N 499.662 4.077 0 40 JIAB O=C(Cn1ccc(=O)c2cc(F)ccc21)N1CCN(C(c2ccccc2)c2ccccc2)CC1 225751939 CQTMMMXCVRORGK-UHFFFAOYSA-N 455.533 4.074 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1F)Cc1ccccc1 226066480 YYHOYWAGBLPLOP-UHFFFAOYSA-N 490.984 4.337 0 40 JIAB C[C@]12C[C@@H](c3ccc(F)cc3)N(C(=O)c3ccccc3Cn3ccnc3)[C@H]1CCCCC(=O)N2 257309832 UCOJEHCJKKPBCT-DPZBCOQUSA-N 460.553 4.475 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CCn2ncc3ccccc32)n1 257318195 VMWXCULDDRBOOH-HSZRJFAPSA-N 484.560 4.170 0 40 JIAB O=C1CCC(=O)N1CCCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257319594 VTEZCOKPBRUNJT-OAQYLSRUSA-N 473.495 4.284 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408536425 ZJNVGYQHVGORNW-UHFFFAOYSA-N 450.988 4.403 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408583346 HQUYSGVOGIKAKD-JOCHJYFZSA-N 464.631 4.278 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 408613706 XOMCOASRIOREGF-UHFFFAOYSA-N 451.548 4.222 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1C 408649265 KXOSYCBCLMXEBE-NHCUHLMSSA-N 452.938 4.372 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408659588 VZOWIMJPFPFTCL-CTRCGTHFSA-N 474.944 4.022 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1C 408667697 JNMHDPXWTJFEBE-UHFFFAOYSA-N 483.746 4.320 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408671286 TZAUDGAQZWGYOQ-YPXCTIMRSA-N 492.959 4.309 0 40 JIAB CC(C)[C@H](C(=O)N1CCCCCC1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408682676 LEXXMAWYFUUICY-GEWJEFINSA-N 456.586 4.306 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccc(OC)cc2)N[C@@H]1c1ccccc1OCC 408989178 KILXXTOXFPJWGI-HSZRJFAPSA-N 483.590 4.303 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCC(=O)c1ccc(Br)cc1 408998470 MAOJIRFUNGOLNR-IBGZPJMESA-N 492.366 4.285 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1 409128689 TWEVAKDOBSVFTM-UHFFFAOYSA-N 472.482 4.147 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)cc2)cc1 409155470 RHGBJWWZSHVKSV-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1C 409339350 ULCIHHNIIFFXPU-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)c(Br)cc1O 409345736 NICUGSHKISIUAG-LSCVHKIXSA-N 491.363 4.455 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1Cl 409365503 ZXMFOBDIVPIFSI-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 515748919 BNPFEWCBOWNJFQ-KRWDZBQOSA-N 491.477 4.478 0 40 JIAB O=C(O)c1cnc([C@H]2CCCCN2S(=O)(=O)Cc2ccccc2)nc1CCc1ccc(F)cc1 585266042 SRUWIBMPXNVBBP-HSZRJFAPSA-N 483.565 4.156 0 40 JIAB Cc1ccccc1-n1nc(C(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)c2c1CCC2 589504069 XUWMJJALALERNS-GOSISDBHSA-N 498.583 4.124 0 40 JIAB CCN1CCCCN(S(=O)(=O)c2ccc(OC)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561863 CLPPASANMDKPGE-NOZRDPDXSA-N 486.634 4.332 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3ccnc3)Cc3ccccc31)N2CC 643578549 YDRPVCSOZKREDL-RPWUZVMVSA-N 465.642 4.082 0 40 JIAB CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3ncccc23)C1 2037808973 LLQYKHAAXCBMOZ-FQEVSTJZSA-N 453.546 4.064 0 40 JIAB O=C(CN1C[C@@H](c2ccccc2)[C@@]2(CCCC(=O)N2)C1)Nc1ccc(OCc2ccccc2)cc1 2037843718 FWSGOKXMMSWEHD-LITSAYRRSA-N 469.585 4.342 0 40 JIAB CC(C)(O)[C@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)COc4ccc5ccccc5c4)CC3)CO2)O1 2037849977 ACISIQAHWCPGHK-FKCDAAJZSA-N 467.606 4.325 0 40 JIAB COc1ccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)cc1 2037980923 NETXECZPTAUULJ-JYFHCDHNSA-N 452.595 4.237 0 40 JIAB CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)Nc3cccc4ccccc34)nc21 877565 DPGMMPCFZWLYBS-UHFFFAOYSA-N 471.542 4.427 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1 901920 NCOGERUVWMJATN-UHFFFAOYSA-N 478.496 4.205 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C3CCCCC3)cc2c1 927770 RNSAEDQIERZNFT-UHFFFAOYSA-N 464.595 4.292 0 40 JIAB CCOC(=O)c1cnc(SC)nc1Oc1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 1394776 YPCWIPXWFXZUIE-UHFFFAOYSA-N 463.512 4.107 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1 1801633 FMTAGIGSDDZOKT-XYGWBWBKSA-N 499.567 4.324 0 40 JIAB Cc1coc2cc3oc(=O)c(CCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12 2105418 QIMQWJUVHDBXOI-QFIPXVFZSA-N 472.497 4.382 0 40 JIAB biogenic CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(=O)OC)cc3)c(C(F)(F)F)oc2c1 2551497 FFFMGCZPSYAZRA-UHFFFAOYSA-N 466.364 4.333 0 40 JIAB CCCCn1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nc2cc(S(N)(=O)=O)ccc21 3457198 YZPVQAFNFLKSAS-UHFFFAOYSA-N 460.625 4.212 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1C 3527676 XOHRWVYVKGQROD-SFHVURJKSA-N 487.585 4.472 0 40 JIAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Oc2ccccc2)c1 3636414 SRYCGECAAXKQOF-QFIPXVFZSA-N 452.532 4.319 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)cc1OC 4178250 IMKLEJIRVSBUEG-GOSISDBHSA-N 475.339 4.399 0 40 JIAB CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4721326 ICWBPLBETGRFDW-HPQIJTKRSA-N 490.552 4.230 0 40 JIAB CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccc(OC)cc1 5985495 QAVXVZMEFFAVMG-UHFFFAOYSA-N 493.585 4.317 0 40 JIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3ccncc3)c2)cc1 6303188 BBJCJLBGXPGASS-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccccc3F)c2=O)=N1 8425247 VSBDPMYGTBTQAV-GOOXQAOHSA-N 469.541 4.013 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]n2)c(O)c1C 8574732 PUDMOXHVWOBMLW-UHFFFAOYSA-N 476.558 4.477 0 40 JIAB Cc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)c1 8607747 KBXBKEKVQBZSKV-UHFFFAOYSA-N 476.558 4.267 0 40 JIAB CCn1c(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)nnc1C1CC1 8771832 IBZRTSWFJSNJFG-XMMPIXPASA-N 478.618 4.459 0 40 JIAB Cc1cc(OC(=O)c2ccncc2)ccc1N(C(=O)c1ccncc1)S(=O)(=O)c1ccccc1 8870384 KNODQYYSNWBBDQ-UHFFFAOYSA-N 473.510 4.040 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)c1 9223785 MXPRKADJFPPCKL-QGZVFWFLSA-N 480.619 4.193 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(OC)c(Br)c1 9236333 ICBKVLXTUMPFNZ-RBUKOAKNSA-N 488.411 4.318 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 9260528 WBCIUXGEGYWHSV-HYARGMPZSA-N 459.477 4.245 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)cc1S(=O)(=O)N1CCCC1 9669425 YUGAZJMDGGTGCU-UHFFFAOYSA-N 485.587 4.058 0 40 JIAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)Nc1nnc(-c3ccccc3)o1)n2CC 9670100 VUBZVGCNHPNCGM-UHFFFAOYSA-N 451.508 4.014 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 9715360 LSCDSSUFFWOECK-LJQANCHMSA-N 494.569 4.491 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c(C)c1 9877670 MEJZQBZWUGXBND-UHFFFAOYSA-N 493.614 4.437 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(OC)c2)CC1 10082797 SLOFRBGCJDDQPP-UHFFFAOYSA-N 479.602 4.442 0 40 JIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10289593 JBCLGQVPUHPBJH-QFIPXVFZSA-N 476.570 4.333 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc4c(cc3c2=O)OCCO4)cc1 10433652 ZREPBDNDVYAGET-UHFFFAOYSA-N 457.482 4.069 0 40 JIAB Cc1c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 10446625 AWYRCZHALKDRMW-UHFFFAOYSA-N 486.597 4.375 0 40 JIAB O=C(OCc1csc(-c2cccs2)n1)c1sccc1S(=O)(=O)N1CCCCC1 10840485 MAZOWMAFJHBNEU-UHFFFAOYSA-N 454.620 4.465 0 40 JIAB Nn1c(S[C@H](C(=O)NC2CC2)c2ccc(F)cc2)nnc1-c1cc(Cl)ccc1Cl 11807340 HQBKFQNBLBRAKE-INIZCTEOSA-N 452.342 4.217 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2F)c1 12487666 GWKKYAOYVSMMED-RUZDIDTESA-N 489.503 4.141 0 40 JIAB COc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1OC 12529199 GFQGSJSVCPDELV-UHFFFAOYSA-N 498.919 4.061 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CSc2ccc(Br)cc2C)cc1 12823032 OVXFRWVLKLXLSK-ZDUSSCGKSA-N 465.369 4.378 0 40 JIAB Cc1oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc2c(=O)c1Oc1ccccc1 12863493 ZULAYDAUCPJFTB-PPHZAIPVSA-N 463.530 4.426 0 40 JIAB biogenic COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)Nc2ccccc2)C(=O)C(C)(C)O3)c1 12875442 QHKCYWAUIKQATI-UHFFFAOYSA-N 459.502 4.090 0 40 JIAB COc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccc1OC(C)C 12994827 UXIWGCSAGFYIIH-WEVVVXLNSA-N 466.534 4.102 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1CSCN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 13008732 TUARRXLNJPQYNR-AWEZNQCLSA-N 450.891 4.061 0 40 JIAB Cc1ccn(-c2ccc(Nc3ccc(NS(=O)(=O)c4cccc(Br)c4)cc3)nn2)n1 13010070 OBQJPMOQFXWPQY-UHFFFAOYSA-N 485.367 4.278 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13032070 OXCXLPHUKWGIJB-RUZDIDTESA-N 473.577 4.408 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)CC1=O 13127644 GFUHQYBQTWEEME-LJQANCHMSA-N 463.559 4.486 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500308 VONMSZNKGWFJED-AHWVRZQESA-N 486.620 4.402 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507565 GIAJHEJQQLDBAX-VWLOTQADSA-N 493.560 4.225 0 40 JIAB Cc1sc(NC(=O)CN2CCCC2)nc1-c1ccc2c(c1)CCN2C(=O)c1cccc(F)c1 13564974 CWXFBBLKWFGUOA-UHFFFAOYSA-N 464.566 4.495 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(N(CC)S(=O)(=O)c2ccccc2)cc1 13584968 FCFCYJMSISCQFE-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB Cn1c(CCNC(=O)c2ccc(Cl)nc2)nc2cc(NC(=O)CCc3ccccc3)ccc21 13735460 XFYRCNFYRXRDRK-UHFFFAOYSA-N 461.953 4.166 0 40 JIAB CC[C@@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1C)C(=O)Nc1cccc(C)c1C 13956151 NZFAFIFBBZJWBP-HXUWFJFHSA-N 451.596 4.180 0 40 JIAB Cc1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc1 15709432 HANSWAWYTRECAL-PIKPVMJISA-N 472.626 4.110 0 40 JIAB biogenic,in-vitro CCN(CC)CCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2CCc2ccccc2)C1=O 16042852 VDWVPSZRUUJSJC-CLJLJLNGSA-N 472.633 4.169 0 40 JIAB biogenic Cc1ccc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)cc1S(N)(=O)=O 16234091 URJNRYQGFGUUGO-UHFFFAOYSA-N 460.353 4.028 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 16903052 CQIRJEFNESPONS-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)c1OC 17135762 HKULEXQWYGBLIJ-UHFFFAOYSA-N 483.532 4.196 0 40 JIAB Cc1cccc(-c2nnc([C@H](C)OC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)o2)c1 17529437 KMNLDGBTCCQEIK-SFHVURJKSA-N 469.563 4.446 0 40 JIAB O=C(CNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc(F)c(F)c1F 18049589 URTYHZFKPGSJNC-UHFFFAOYSA-N 467.856 4.440 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)OCC(=O)Nc1cccc2nsnc12 19077578 FHFLIWCCZJOZGY-UHFFFAOYSA-N 454.533 4.384 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 20012108 TYRMZOANQYSURT-LJQANCHMSA-N 470.566 4.211 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)S(C)(=O)=O)c1 20035237 VWCLUYGXVLSMGA-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 20039441 YFAUQXLYPIYVBQ-FQEVSTJZSA-N 460.596 4.283 0 40 JIAB CCC(=O)Nc1ccccc1-c1nc2ccccc2n(CC(=O)Nc2ccc(OC)cc2)c1=O 20095887 OPLMBOFSWFLUNG-UHFFFAOYSA-N 456.502 4.059 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20452695 BWURAMCLNLUWTP-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1OC 21124357 VELYTDGLVAUDEB-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1nc2ccccc2c(=O)[nH]1 21284392 PJHFMSYBLZFNCY-HNNXBMFYSA-N 497.960 4.320 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3c(C)cccc3C)cc(=O)n21 21797341 PYVGZRAIFUDOMM-UHFFFAOYSA-N 477.590 4.228 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1 22536470 IVKIJQXFSFTNNJ-LEWJYISDSA-N 458.624 4.289 0 40 JIAB COc1cc(C(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc(OC)c1OC 22765991 JAWCZWSTZCZSJF-OAQYLSRUSA-N 452.576 4.303 0 40 JIAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cc(Cl)ccc4C)c3=O)n2)cc1OC 23125893 KPBCEWUVIKJYLO-UHFFFAOYSA-N 480.908 4.183 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 23381259 NXOXVLCRLXLKHM-UHFFFAOYSA-N 491.539 4.037 0 40 JIAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Cc1c(Cl)cccc1Cl 24970837 MWRYJKKNHUTFSB-SFHVURJKSA-N 452.334 4.242 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1nc(CN2CCC[C@H](C)C2)cs1 28684885 MYLQMZYXYPOQBS-LBPRGKRZSA-N 481.548 4.020 0 40 JIAB Cc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 32125082 MCOVIKUXHFHEJL-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(OC(F)F)c(Cc2ccccc2)c1 32837270 WTNDSVQSRLNBIM-UHFFFAOYSA-N 457.477 4.072 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)s1 32889804 VKNZNIZJBJXJQS-UHFFFAOYSA-N 474.652 4.349 0 40 JIAB Nn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccc(Cl)cc1Cl 32910410 JAMVZOQCMJCDNR-UHFFFAOYSA-N 475.386 4.481 0 40 JIAB CCOC(=O)/C(=C/c1ccc(OC(F)F)c(OC)c1)c1nc2sc(C)c(C)c2c(=O)[nH]1 33684954 UTURQDHMEMTWMV-MDWZMJQESA-N 450.463 4.315 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)o2)cc1C 36452068 NIXQBDNEIQAJKQ-UHFFFAOYSA-N 474.605 4.291 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4cccc(OC)c4)CC3)c3c(C)noc3n2)cc1 36613689 UPANFEXYOODHBQ-UHFFFAOYSA-N 472.545 4.173 0 40 JIAB Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(c6ccc(F)cc6)CC5)n4ccn3n2)cc1C 38487176 HUOJCKGZKDALCZ-UHFFFAOYSA-N 497.578 4.081 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)cc1 38772882 VYFVTQJMDFXXBO-UHFFFAOYSA-N 488.613 4.255 0 40 JIAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 40049138 UTHXMMXTLXOJSF-DEOSSOPVSA-N 455.518 4.498 0 40 JIAB CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 44699100 LMMOQGCMJGSYAM-PADYGVHUSA-N 489.568 4.132 0 40 JIAB in-vitro CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44875098 OWMSPWYCVAWEAD-VWLOTQADSA-N 471.667 4.150 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(F)cc1 58827242 FEKWPCVADOMSRG-HVQRGMKJSA-N 490.581 4.136 0 40 JIAB CC(=O)Oc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 59678145 WLXJNFUANQJMBF-QTTRZTASSA-N 496.563 4.383 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)c1 67262873 OKLGESOIEFBCEW-UHFFFAOYSA-N 458.953 4.254 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1 95479436 XQAJDNZPJDELPV-BZHJVPMPSA-N 495.623 4.463 0 40 JIAB COc1ccc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 96335985 WUPAVQASCDFANP-QPPBQGQZSA-N 457.438 4.062 0 40 JIAB Cc1cc(-c2csc(NC(=O)CN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)n2)c(C)n1Cc1ccccc1 102372591 IYUFWNVFKGFVGD-CVKIWWORSA-N 486.597 4.022 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 216401271 FVXHYOIMPQELDF-CYFREDJKSA-N 452.576 4.064 0 40 JIAB CC(C)N1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222849127 CTTVXMODMXJAAS-PMACEKPBSA-N 451.504 4.119 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CCCCC4)cc3)cc2)CC1 222853304 QQPZREOIAKKQSC-UHFFFAOYSA-N 498.645 4.464 0 40 JIAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1C 223197729 KZLBHGKZTACNEJ-FTJBHMTQSA-N 475.662 4.184 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1 223240396 AUVUNAXVLQCAJE-XZOQPEGZSA-N 462.612 4.152 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1C(C)C 223354588 ZMHKNMVWYMGWMX-INIZCTEOSA-N 453.004 4.278 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223579801 INBVREFYEUCVQB-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224508637 HVCMTDWJVSHHSZ-INIZCTEOSA-N 484.449 4.060 0 40 JIAB CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)Nc2ccc3c4c(cccc24)CC3)S1(=O)=O 224583982 SAMAAJVDYSPTHB-UHFFFAOYSA-N 478.570 4.495 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 224649402 DDWBHJMYJKNXOZ-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 224669221 CYNDMBIBDKUWHL-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB CN(c1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1)S(=O)(=O)c1cccs1 224674471 UYAXPTZNRMETJE-UHFFFAOYSA-N 483.659 4.489 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1 224703242 MAAVEPUAYQMPNE-KRWDZBQOSA-N 459.384 4.304 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3c(C)cc(C)cc3C)S(C)(=O)=O)cc2)cc1 224826011 OBMKRGUFKWFNFH-UHFFFAOYSA-N 496.629 4.395 0 40 JIAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224827198 VVZTWZWXYCHBGE-UHFFFAOYSA-N 467.031 4.206 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 225051291 HLOOAHOAJMJJLL-UHFFFAOYSA-N 465.000 4.352 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3cc(C)ccc32)cc1 225105569 UXSYZZIQKJBQLY-QHCPKHFHSA-N 474.648 4.052 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 225487332 YLBRUVJNAABIFB-VWLOTQADSA-N 466.578 4.441 0 40 JIAB Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225614798 KYGKOKJDHSYCDO-ZDUSSCGKSA-N 450.973 4.100 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc(Cl)cc1Cl 225691993 CJMDZGUJJUHCGD-UHFFFAOYSA-N 485.433 4.426 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 226402379 DBHKTQLGYSTHKU-QLCLTIAVSA-N 474.557 4.188 0 40 JIAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(F)c2)n1 257201701 AIQGAEFVJPPYAT-XMMPIXPASA-N 460.553 4.008 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)n1 257209077 BOVXITHWTFVPQT-HXUWFJFHSA-N 453.546 4.316 0 40 JIAB O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCC[C@]2(CC1)CN(c1ccccc1)C(=O)O2 257307088 SXDVQXQCXXEGJP-MHZLTWQESA-N 465.569 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3cccc4ccccc34)C2)cc1 260908014 WGECTXOCCRSCMH-QHCPKHFHSA-N 450.604 4.298 0 40 JIAB CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1 408593699 NDUBJEACLZZRAH-AWEZNQCLSA-N 459.395 4.011 0 40 JIAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1C 408603473 KGXGTYXACXXIEZ-UHFFFAOYSA-N 451.759 4.132 0 40 JIAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408612045 YCHAZPRLSFAXHJ-GFCCVEGCSA-N 464.893 4.452 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC(C)=CC[C@H]3C2=O)cc1 408642752 FDLGIEXQYGRRPE-SCWSEQNSSA-N 480.948 4.319 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(F)cc3)CC2=O)cc1 408651836 BIJLMKVAKBNFBV-QGZVFWFLSA-N 478.476 4.161 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1C(=O)N1CCCC1 408693018 BHGMICVLKCQAHI-UHFFFAOYSA-N 473.776 4.148 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccccc2)cc1 409024959 OFFWZAJYWFFGSZ-UHFFFAOYSA-N 452.532 4.122 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)c1 409122883 CDJFSOUOAHTMOW-MRXNPFEDSA-N 492.630 4.469 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2CC)c1 409124319 BILRQISIBYDVRD-QGZVFWFLSA-N 495.605 4.087 0 40 JIAB CC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(Br)cc2)OC1=O 409194143 OIMJACOTUABJQO-DHDCSXOGSA-N 465.097 4.481 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(Cl)c2Cl)C1=O)Nc1ccc2c(c1)OCCO2 409195256 NVOPZOXEIYRFQR-LZYBPNLTSA-N 465.314 4.440 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(OC)c1OC 409219044 MQQIXIRIBURPGP-VCHYOVAHSA-N 492.347 4.394 0 40 JIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccccc3OCC(=O)Nc3ccc(F)cc3)C2=O)c1 409221055 KDHVHWZJACIMSW-HYARGMPZSA-N 459.477 4.245 0 40 JIAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC(c4nc(-c5ccccc5)no4)CC3)ccc21 590895780 SYXBHZGZYGSXCT-UHFFFAOYSA-N 499.548 4.134 0 40 JIAB COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(c6c4c(OC)c4ccccc4c6OC)[C@@H](C2)N(C)CC[C@]315 1500940773 HKMCCKFPXKMVNJ-NRXKWAOMSA-N 497.591 4.488 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@H](c1cccc(OCc3cccnc3)c1)c1c[nH]c3cccc(c13)N2 1547138772 RLYMIKCCIGHMTG-XMMPIXPASA-N 450.498 4.342 0 40 JIAB biogenic Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2cc1C 915049 PCTWHJIYHJLAAQ-HXUWFJFHSA-N 475.010 4.477 0 40 JIAB CNC(=S)NNc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCCC1)Cc1ccccc1-2 1306884 QKVUKJCYERRQQO-UHFFFAOYSA-N 475.618 4.087 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1376375 MMUMPBPQIKRLSW-SANMLTNESA-N 483.503 4.254 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(F)cc4)o3)c(=O)n2[C@H]1c1ccccc1 2064102 AWFSQRGYRDEXCB-FCKOQQNDSA-N 488.540 4.197 0 40 JIAB O=C(O)CCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2 2253458 BWLNGFHALQBSQO-GOSISDBHSA-N 455.877 4.320 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 2417396 UPZUEQXEFSRDTA-QFIPXVFZSA-N 461.470 4.466 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc1OC 2431566 BZOBMOICMKABDU-GOSISDBHSA-N 469.906 4.455 0 40 JIAB O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@@H]2C(=O)N1c1cccc(Br)c1 2503362 ABZHWZVVGOWDJC-HRZAVBMWSA-N 474.310 4.085 0 40 JIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2)cc1Cl 2651680 LJMXWKMXIVWPDK-JOCHJYFZSA-N 461.905 4.432 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1C 2655261 FHODOWVMBQFRJV-HNNXBMFYSA-N 480.608 4.057 0 40 JIAB COc1ccccc1NC(=O)c1cc(C(=O)c2cc(F)ccc2O)cn(-c2ccccc2OC)c1=O 3316542 OOPPOBBUGWCBAS-UHFFFAOYSA-N 488.471 4.183 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)nc1C 6089522 BPLVMBHNVDMIBK-UHFFFAOYSA-N 469.592 4.480 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OCC)cc4cc3c2N)n1 6134277 NPBZUYDEFGLSQI-UHFFFAOYSA-N 456.549 4.245 0 40 JIAB CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)NCc2ccncc2)ccc1Cl 6347027 FLWYZUIAPTZWGT-UHFFFAOYSA-N 450.347 4.144 0 40 JIAB CCOc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2)cc1 8850141 USTLXXYQFXSVOJ-UHFFFAOYSA-N 484.603 4.412 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccccc2Cl)CC1 8904478 XFQQDKREAGNHQH-UHFFFAOYSA-N 450.366 4.316 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)cc1Cl 9011057 BXWYYDOXFSEYBK-UHFFFAOYSA-N 455.923 4.431 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)CCCC2)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9157145 CNXMYAYVAHSNBK-UHFFFAOYSA-N 469.588 4.424 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccc(I)cc2)o1 9200344 HMZACGPWPBDXTG-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB O=C(c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl)N1CCC(Cc2ccccc2)CC1 9206459 RNYCXAMHPPQAJT-UHFFFAOYSA-N 487.984 4.338 0 40 JIAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4S3(=O)=O)nnc2-c2ccccc2)cc1 9208828 IRXGVLFGORNBCQ-UHFFFAOYSA-N 476.583 4.180 0 40 JIAB O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9253178 SZTTZNAHPTZIMB-UHFFFAOYSA-N 499.948 4.015 0 40 JIAB C[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)C[C@H](C)O1 9373324 SNEMPEJVQVYTNN-GJZGRUSLSA-N 477.508 4.132 0 40 JIAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1OC 9382260 AEOAOHLGICZZRI-LJQANCHMSA-N 485.587 4.128 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)ccc3OC(F)F)nnc12 9509339 MICRHSRCVGZOLA-UHFFFAOYSA-N 458.490 4.339 0 40 JIAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(NC(=O)c2ccccc2)cc1 9530600 NIOGHCDWTLCOQD-UHFFFAOYSA-N 451.408 4.494 0 40 JIAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)Nc1ccc(N2CCOCC2)cc1 9584972 UFEVASMMVFNGQG-UHFFFAOYSA-N 488.569 4.233 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)c1 9587283 YKGZDGDWCDNNBE-UHFFFAOYSA-N 459.622 4.360 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9665986 MCWVOGJDPJTAKV-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@@H]1CCCc2ccccc21 9671876 DLCXPVUHROAGPQ-XMMPIXPASA-N 453.542 4.018 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccc(C)cc2)ccc1OC 9703357 PGBQORZZDYBLED-UHFFFAOYSA-N 452.576 4.144 0 40 JIAB Cc1sc2ncn(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)c(=O)c2c1-c1ccccc1 9711807 BWAQOOBGCZOCSP-OAHLLOKOSA-N 458.543 4.197 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3cc(Cl)ccc3N3CCN(C)CC3)cs2)cc1OC 9729163 YZALCUBWFOISMV-UHFFFAOYSA-N 487.025 4.414 0 40 JIAB Cc1cc(C)cc(NC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)c1 9831601 PHBLOGBRVLBQPF-UHFFFAOYSA-N 461.566 4.047 0 40 JIAB COc1ccc(-c2csc3ncnc(N(C)CC(=O)Nc4ccc(N5CCOCC5)cc4)c23)cc1 9882966 RECRUQIXCQYHRS-UHFFFAOYSA-N 489.601 4.278 0 40 JIAB Cc1nc(Cc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)o2)cs1 9920611 RKAWALHMCSCIAT-UHFFFAOYSA-N 499.540 4.012 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c(C)c1 10446909 VENYEWMLTIOQFN-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB O=C(CCn1cnc2sccc2c1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 11406309 WEAKGHIBIRLYCN-UHFFFAOYSA-N 455.543 4.017 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(-c3ccccc3)sc2C(=O)OC)cc1 11612200 XQSSJCVMLDZCBY-UHFFFAOYSA-N 472.588 4.485 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 12803712 GNLNNEULRSVONR-UHFFFAOYSA-N 467.616 4.496 0 40 JIAB Cc1nn(CC(=O)Nc2ccccc2Cc2ccccc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 12910930 KAKPRWWGVHZNOW-UHFFFAOYSA-N 492.601 4.143 0 40 JIAB CCN(CC)CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 12991427 USMBRCLLUOMEOR-SFTDATJTSA-N 487.666 4.326 0 40 JIAB CCN1CCc2nc3ccccc3c(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)c2C1 13135014 GYMFVJZVVNHMFV-UHFFFAOYSA-N 492.645 4.348 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)cc1 13368238 SLWMYBTTWCYNBO-UHFFFAOYSA-N 478.574 4.254 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc(OC)cc4)n12)CC[C@@H](C)C3 13499851 NNWVQOXALGHMSY-CQSZACIVSA-N 481.647 4.443 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13506541 UNZQDSASLJMHBL-VWLOTQADSA-N 490.629 4.405 0 40 JIAB COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13506801 STDZNCRQPSBXKT-AREMUKBSSA-N 489.572 4.160 0 40 JIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 13986367 XEGJQJIZZWJUJN-UHFFFAOYSA-N 474.586 4.151 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14180937 MFVCIPQAGNMLCS-HXUWFJFHSA-N 483.659 4.420 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14184757 FPJKSCRCPPULPM-NDEPHWFRSA-N 467.525 4.429 0 40 JIAB Cc1sc2ncn(CC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)c(=O)c2c1-c1ccccc1 14232927 KMHZEDKDKPBGRL-IBGZPJMESA-N 495.626 4.094 0 40 JIAB NC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 14242666 XFHNSTLLBGXBNZ-OAQYLSRUSA-N 463.994 4.360 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1 16035046 LVTUFFUVKLFKCV-ASDGIDEWSA-N 464.521 4.276 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)c3ccccc3n2)cc1 16044426 SITXJUMBWOVZTJ-UHFFFAOYSA-N 491.569 4.422 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc(C)c1C 16689839 OHMQJCVZONOEGK-OKILXGFUSA-N 464.609 4.070 0 40 JIAB C[C@@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(-c5ccco5)nn4c3=O)ccc2O1 16736136 FVAGLDLGIGUJCZ-GMPVXANTSA-N 493.548 4.135 0 40 JIAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1OC 16959896 UFLMDRSCRNSGQC-UHFFFAOYSA-N 486.355 4.173 0 40 JIAB COC(=O)c1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 17721500 AKSBUIYBTCXUBN-VABKMULXSA-N 476.916 4.173 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 17857658 BFEJISZMPJSCAR-KEZOAJOQSA-N 469.928 4.410 0 40 JIAB aggregator COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)ccc2s1 20016542 GREQSLWJDSXGHU-INIZCTEOSA-N 472.588 4.036 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 20020416 LKUSTWDGZKVHOA-INIZCTEOSA-N 474.966 4.406 0 40 JIAB CCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 20451246 YSNBINLROKYVQT-QGZVFWFLSA-N 485.433 4.250 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)c(Cl)c1 20481328 UDXLUUCSKVJDOJ-UHFFFAOYSA-N 494.997 4.342 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20489761 YFDPFUWZFXPVBJ-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCO2 21328974 FKIRYULPYLSOHF-GFCCVEGCSA-N 476.352 4.240 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 22429447 PUNPZHWRCMCOHP-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 22534503 OWTLYJCCNAQOEZ-UQBPGWFLSA-N 480.586 4.227 0 40 JIAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc(Oc4ccccc4)cc3)C1=O)CC2 22609235 JZNNHOLSGWXOMW-HSZRJFAPSA-N 458.514 4.186 0 40 JIAB Cc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl 22715643 SRKANRNOLCIQGP-UHFFFAOYSA-N 455.864 4.461 0 40 JIAB O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 24244636 AFKGOKVDNAFMAL-UHFFFAOYSA-N 498.530 4.400 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 24988556 AZOLLIURXZSGJN-GFCCVEGCSA-N 475.767 4.281 0 40 JIAB O=C1C[C@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)CN1Cc1ccccc1Cl 25965209 MFBVGLYLAKKZDZ-KRWDZBQOSA-N 465.903 4.056 0 40 JIAB CCCn1c(C)c(C(=O)N2CCN(CC(=O)Nc3ccccc3CC)CC2)c2cc(OC)ccc21 27106632 MFHFXKQWVILXOZ-UHFFFAOYSA-N 476.621 4.327 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cc1 27631439 VFQHWQOPXDEIJL-XMMPIXPASA-N 469.585 4.243 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1)[C@@H]1CCCO1 30531811 MXSIBBOAXHQAKY-HNNXBMFYSA-N 459.749 4.021 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 32876774 AUCRGNOWLUFJFZ-SFHVURJKSA-N 453.612 4.346 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccco2)C23CC4CC(CC(C4)C2)C3)cc1 32957848 BMNVGRJKIPVIJE-UHFFFAOYSA-N 484.618 4.100 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 36006797 WSZRXGVCBNKJJM-UHFFFAOYSA-N 475.376 4.330 0 40 JIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 36380487 GUUPDMWWFXFUDR-NOZRDPDXSA-N 467.569 4.359 0 40 JIAB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)c2c(nc(Nc3ccccc3)[nH]c2=O)N1 40399194 CNYWULCDNFMCKM-HXUWFJFHSA-N 467.485 4.370 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N(C)c3ccccc3)nc3ccsc3c2=O)cc1 57425945 QQDLFWDHJNBYHK-UHFFFAOYSA-N 451.573 4.270 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1 67689775 KCTFXYWIONZXDL-UHFFFAOYSA-N 482.562 4.335 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C[C@H](N(Cc3ccc(F)cc3)C(=O)Nc3ccccc3)C2=O)cc1 100163639 QEQJJXGCJZJSGS-QHCPKHFHSA-N 489.503 4.369 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100789932 LMMYELWEHGMCKB-OWOAZTCBSA-N 469.541 4.154 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2C)cc1 100820347 MQOIJQCUMSKQQC-VHXPQNKSSA-N 475.636 4.190 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@H]3C2=O)cc1 101109397 SFDKRRCMENPVQA-RTBURBONSA-N 495.337 4.116 0 40 JIAB CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@H]2C(=O)O 102330932 PYIXJCZMRZLAOG-VKGYTVAMSA-N 468.575 4.428 0 40 JIAB CC(C)CCON1C(=O)[C@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104137704 ZSYKLRRYERDEJG-PMNUGZBVSA-N 455.980 4.411 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)ccc1Br 139075560 OWOPPHVZWBJKIJ-UHFFFAOYSA-N 451.292 4.187 0 40 JIAB COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1 197872016 RJOPCRSUQSGHBF-XSZPGNIMSA-N 486.618 4.397 0 40 JIAB C[C@@H](N1CN([C@H]2c3ccccc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F 203916241 XEOTUHPFOHTFEX-VLIAUNLRSA-N 487.503 4.251 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 223502036 HUKVGLQBVSZZKX-SFHVURJKSA-N 491.426 4.479 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(C)cc2)cc1 223729605 NBMLUZCHDQOAQX-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 224638632 MTBLNCSPRLKICJ-HSZRJFAPSA-N 450.579 4.257 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224664642 IHHNUIMNVVRIPT-GOSISDBHSA-N 496.007 4.192 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl 224726771 YBYOMXMKWFCQEI-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224757067 RKKDZXDURXZJKN-AWEZNQCLSA-N 459.395 4.426 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 224768244 OLGIQXZOYOEMHL-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 224924368 UMCLSJGDMIRZPO-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB Cc1nccn1Cc1ccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)cc1 225300413 ZIYJEBBCNVEEIZ-UHFFFAOYSA-N 466.339 4.325 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)cc1NS(C)(=O)=O 225485330 KJABPHWAHFDROE-FCHUYYIVSA-N 485.635 4.021 0 40 JIAB Cc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1C 226073643 YDAMEJJFLHTZAG-UHFFFAOYSA-N 465.413 4.130 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CC[C@@]4(CN(CCc5ccccc5)C(=O)O4)C3)CCOCC2)c1 257225463 FGHHUQORGRJMFZ-MHZLTWQESA-N 462.590 4.018 0 40 JIAB Cc1nn(C)cc1NC(=O)CN1CCCC[C@@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257252765 JWBPNFTXEWHJDB-OAQYLSRUSA-N 468.005 4.071 0 40 JIAB O=C(C[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257266837 METBGMDUUVGVMF-REWPJTCUSA-N 473.017 4.085 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3ccc(C)cc32)cc1 260890693 QHTHQMCJCBCCPH-AREMUKBSSA-N 494.613 4.072 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 408535853 XKIGTYMIKHHZRI-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 408592263 JRPNQWNXMVQJOK-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657030 IFKWMDICQDTREA-PDXMSLCASA-N 486.568 4.218 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1 408681905 VTUBJERYAAKAPK-UHFFFAOYSA-N 493.629 4.152 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2cccc(OC)c2OC)C1=O 408879158 BXJYMWIAUDAJBN-MFOYZWKCSA-N 496.463 4.406 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccccc3F)c(OC)c2)N2NC=NC2=N1 409176501 PLBQMYOAXLAITO-QHCPKHFHSA-N 466.513 4.290 0 40 JIAB Cc1ccc(COc2ccccc2/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1 409210031 KLAUUHVRJITLAV-HYARGMPZSA-N 459.477 4.245 0 40 JIAB CCCn1cc(Cl)c(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n1 643561418 KLTJXKNRFOUBKW-SANMLTNESA-N 487.044 4.433 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cn(C)cn3)CC2)C1 643573676 IJIQVHJHOFLOCT-UHFFFAOYSA-N 452.643 4.406 0 40 JIAB COc1ccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c(OC)c1 2037981049 RZDUBHPWUHVMMS-BKMJKUGQSA-N 482.621 4.246 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Br)cc3)cc2c1 883383 ZTGCYPTZPISCND-UHFFFAOYSA-N 498.402 4.385 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1 885012 VMIDOWWWAVYGOZ-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 891080 MHJRSYUOVSPYRF-UHFFFAOYSA-N 477.542 4.300 0 40 JIAB COc1ccccc1CN(Cc1cc2ccc(C)cc2[nH]c1=O)Cc1nnnn1Cc1ccccc1 926200 RLLGZRZRXKKEGZ-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB O=C(CSc1nnc(-c2ccc(O)cc2)n1Cc1ccccc1)CC(=O)Nc1ccccc1 932592 ZPAZTPQWGBYKRW-UHFFFAOYSA-N 458.543 4.389 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1 1238078 BEGKUBYMGKHTEQ-UHFFFAOYSA-N 454.534 4.260 0 40 JIAB COc1ccc(CC(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C3CC3)cs2)cc1OC 1366348 KYIBGUGMBGUVAT-UHFFFAOYSA-N 463.559 4.308 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(OC)cc3)=CC(=O)N2[C@@H]1c1ccc(F)cc1 1442388 HQUNPMPZFYDCGQ-JOCHJYFZSA-N 495.532 4.180 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2092152 KTULRHGHHNYNRG-FQEVSTJZSA-N 471.575 4.469 0 40 JIAB biogenic COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 2096791 UCEGJTAQUBKYER-HQCZVFHSSA-N 454.567 4.019 0 40 JIAB biogenic CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@@H]4C 2296541 HGSDQWREBIPCMZ-ZDUSSCGKSA-N 454.577 4.190 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)O)cc2)cc1 2751070 RLTUOSJFSNYPCK-QHCPKHFHSA-N 453.454 4.311 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 2908978 PKYVHFUZPCRDDR-UHFFFAOYSA-N 453.564 4.362 0 40 JIAB CC(C)(C)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2 3232624 MKAGQJVMJLEYLL-FQEVSTJZSA-N 467.547 4.258 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccccc1 3328603 IJRCHQCJBKJBHJ-HNNXBMFYSA-N 462.889 4.175 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)CSc3ccc(NC(C)=O)cc3)cc(=O)oc2c1 3377688 YNTLLIXAAFAJDW-UHFFFAOYSA-N 470.503 4.155 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 3592024 IABCIIPUGTXCBI-UHFFFAOYSA-N 485.650 4.382 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1OC 8599934 QHAQIYRRVIGREQ-QFIPXVFZSA-N 491.519 4.252 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccccn2)cc1 8691617 YYESYVIBDNGBSW-JOCHJYFZSA-N 495.004 4.317 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 8861852 FIKIQOVKXULYBT-CQSZACIVSA-N 462.506 4.028 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)cc1OC 8880234 MWOBIJPZWZPFKG-UHFFFAOYSA-N 472.586 4.208 0 40 JIAB C[C@]12C(=O)N(c3ccc(C(=O)NCc4ccccc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 8918121 BSVYUCDHCVVFGL-NDEPHWFRSA-N 464.525 4.338 0 40 JIAB biogenic Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 8945196 WUQTTWMVKJGHLE-DYESRHJHSA-N 471.604 4.136 0 40 JIAB CC(C)NC(=O)CSc1ccccc1C(=O)N(Cc1nnc(-c2ccccc2)o1)C(C)C 9173511 FIHZDOQXXSNKDM-UHFFFAOYSA-N 452.580 4.404 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9320692 ZESFOJLOHYIQFI-WZYRSQIMSA-N 473.891 4.241 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3c(F)cccc3F)scc12 9381681 VOWKBPRWSWADFO-UHFFFAOYSA-N 485.468 4.163 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)Cn2cnc3sc(C)c(C)c3c2=O)cc1 9464351 CLEXAJNEDLTYLS-QFIPXVFZSA-N 472.570 4.461 0 40 JIAB Cc1ccc(CN(c2cccc(S(=O)(=O)N3CCCC3)c2)S(=O)(=O)c2cccs2)cc1 9497716 JLGVSMSENNRDHG-UHFFFAOYSA-N 476.645 4.237 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)cc1 9545427 IMRUDNQJAAIEIA-UHFFFAOYSA-N 484.549 4.105 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)s1)NCc1ccco1 9600030 OSTBJNBBIHYGPR-UHFFFAOYSA-N 450.545 4.459 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)nc1C 9781721 RIMIQDDKBHUGIF-UHFFFAOYSA-N 481.640 4.183 0 40 JIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9847266 NBHROANJOFTPJN-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cs1 9861719 JAELHSMTBWMFOH-UHFFFAOYSA-N 457.577 4.067 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1cccs1 9865150 CIMUYUXNWXTRCJ-UHFFFAOYSA-N 455.609 4.430 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1 9938726 TYLUAKKRVLKWJI-UHFFFAOYSA-N 478.346 4.116 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccoc3C)o2)cc1 10026802 CMRZXSAQNYLHNM-UHFFFAOYSA-N 492.557 4.350 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)CNC(=O)c1sc2ccccc2c1Cl 11083959 QHQQUKQEVJEJGP-UHFFFAOYSA-N 452.967 4.188 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3c(F)cccc3Cl)s2)cc1 11667542 QRWBWLIFTVOUDE-UHFFFAOYSA-N 494.957 4.490 0 40 JIAB O[C@H](COc1c(Br)cc(Br)cc1Br)CN1CCCCC1 12436845 ZLIYKVBPVCRBEQ-NSHDSACASA-N 472.015 4.200 0 40 JIAB CN([C@@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 12506308 CKRHPEZDBSNFAF-KRWDZBQOSA-N 459.877 4.382 0 40 JIAB CC(C)[C@@H](CNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)Nc1ccccc1 12554524 PWRJDALNUFKPBG-JOCHJYFZSA-N 487.647 4.205 0 40 JIAB Cc1ccccc1N=P(c1c(C)n(C)c2ccccc12)(N1CCOCC1)N1CCOCC1 12577264 UJAGWUVMDHPUKA-UHFFFAOYSA-N 452.539 4.448 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1C 12584443 YMAPYESPBHWPCO-GASCZTMLSA-N 464.609 4.152 0 40 JIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 12598931 PPRVGGZLZAFMIP-KRWDZBQOSA-N 468.554 4.200 0 40 JIAB CCOCCCn1c(SCC(=O)N(C)Cc2ccccc2F)nc2cc(Cl)ccc2c1=O 12798087 ZJFOLDRLIMPUIG-UHFFFAOYSA-N 477.989 4.366 0 40 JIAB C[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccccc1Br 12812133 BZHIOFNJPRYJPD-MRXNPFEDSA-N 480.428 4.184 0 40 JIAB O=S(=O)(c1cccc(Br)c1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12873236 NCIQALMOWJZKAA-UHFFFAOYSA-N 496.814 4.264 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(C)ccc1C)C(=O)C(C)(C)O2 12876025 LQUOHCMMLZLKJA-UHFFFAOYSA-N 451.567 4.365 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 12899017 RBZAFKUKTDXANK-KRWDZBQOSA-N 488.635 4.414 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CC(F)(F)F)[C@H](C)C2CC2)cc1 12939138 SZBLGTCXNHYJPQ-OAHLLOKOSA-N 470.513 4.323 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1 13058387 AUGZMNUEOYCHDO-RUZDIDTESA-N 481.593 4.129 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2C)cc1 13137122 RGAAZKLMPZIAEF-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COc1ccc(S[C@H]2CC(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C2=O)cc1 13397127 ASPVRCZWEUOXDB-HNNXBMFYSA-N 459.877 4.094 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506510 IDCRPRMDAZVWIV-RUZDIDTESA-N 490.629 4.092 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507900 SEECOZWLXXOPEP-VWLOTQADSA-N 477.561 4.130 0 40 JIAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)ccc1OC 13678846 ZYINSLUZOJGBRJ-UHFFFAOYSA-N 454.592 4.323 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686033 VXFVZXYXROZYTQ-FQEVSTJZSA-N 466.003 4.053 0 40 JIAB COc1ccc(CCNC(=O)C2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1 13733779 YSLCWUSFKLJJNU-UHFFFAOYSA-N 456.586 4.425 0 40 JIAB CCC(=O)Nc1cccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(CC)cc4)C3)s2)c1 13944621 REVDZJJVCXHMCC-QGZVFWFLSA-N 463.563 4.222 0 40 JIAB CCN(CC)[C@H](CNS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccccc1Cl 14084633 KZIVFDHTKHNYSE-HSZRJFAPSA-N 464.031 4.001 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2)CC1 14276755 DHCDKKGCKDXOTA-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)cc12 14653875 FMCJVAYZZAGVRS-UHFFFAOYSA-N 472.567 4.096 0 40 JIAB O=C(c1ccc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1)c1cccc(Cl)c1 15084345 FSJAGJCLRKOCDZ-DEOSSOPVSA-N 491.950 4.164 0 40 JIAB C[C@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15181995 PXJRMRGWUHDFKN-VSGCLNPGSA-N 483.011 4.160 0 40 JIAB COc1cn(CC(=O)Nc2cccc(NC(C)=O)c2)c(CSc2ccc(Cl)cc2)cc1=O 15883926 NZASMQZCDWYUAM-UHFFFAOYSA-N 471.966 4.400 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1CCN(Cc2ccccc2)CC1 15913379 HXGVPEMNVORYNJ-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16610389 SEJYOFKAMTUZQP-NSHDSACASA-N 498.342 4.294 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 16700353 DEEWIWMXVQXJPI-UHFFFAOYSA-N 492.523 4.377 0 40 JIAB CCOc1cc(Br)c(CC(=O)Nc2ccccc2C(=O)NC2CC2)cc1OCC 17366260 HSBKTTVLSVNKLN-UHFFFAOYSA-N 461.356 4.320 0 40 JIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 18832842 BISJAQDMNXTSSK-UHFFFAOYSA-N 488.997 4.227 0 40 JIAB C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 20466578 NPUWURZQDBKWRG-WJLKHZGZSA-N 469.670 4.222 0 40 JIAB biogenic,in-vitro C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccccc1 20483331 OHJZXJYWMVRKRK-HNNXBMFYSA-N 471.966 4.455 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1N1CCCC1=O 20495732 IFPKKEAJZHVBJV-UHFFFAOYSA-N 459.749 4.039 0 40 JIAB O=C(c1ccco1)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 20892736 OGYQDBCMLJLSSI-UHFFFAOYSA-N 457.574 4.066 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccccc4)no3)CC(C)C)C2)cc1 22255569 XXDRGVGZWQBRDC-JOCHJYFZSA-N 496.633 4.131 0 40 JIAB COc1ccccc1N1C(=O)C[C@@H](N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 22749689 KHCCXOHYXLRAGS-XMMPIXPASA-N 491.538 4.013 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(NCC(=O)Nc3cc(Cl)ccc3Cl)c2c1C 23508260 WOOIETIVHBWETK-UHFFFAOYSA-N 480.421 4.498 0 40 JIAB O=C(c1ccc(OCc2cscn2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23968387 RTWJSOPUJQYNFH-UHFFFAOYSA-N 450.589 4.290 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)N1CCC(Cc2ccccc2)CC1 24608321 FFHZRVMBZAJELZ-UHFFFAOYSA-N 475.054 4.363 0 40 JIAB Cc1nn(C)c2ncc(NC(=O)c3cc(-c4ccccc4)nc4c3cnn4Cc3ccncc3)cc12 25163747 KHOGRHPIFIYRJC-UHFFFAOYSA-N 474.528 4.384 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 29481038 JFTPTXCDLFSARZ-CSVHPWFYSA-N 466.559 4.144 0 40 JIAB Cc1c(C(=O)Nc2nc(CN3CCCCC3)cs2)cnn1-c1ccc(C(F)(F)F)cn1 30582940 OOKAZAORUKHVLJ-UHFFFAOYSA-N 450.490 4.289 0 40 JIAB COc1ccc2nc(-n3ncc4c3N=C(O)C[C@]43C(=O)Nc4ccc(Cl)cc43)sc2c1 32094253 JBNGYPMTLQWJDH-OAQYLSRUSA-N 451.895 4.374 0 40 JIAB COc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 32616075 RYFKDSUCAZLCMI-FQEVSTJZSA-N 490.585 4.336 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](C(C)C)N1CCC(C)CC1 32914913 UEXFBGMGOMTQMA-LEWJYISDSA-N 454.080 4.064 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(Cc4ccccc4)C3)nc3ccccc32)cc1 33320882 LMXLSMFITFSFMJ-GOTSBHOMSA-N 455.558 4.301 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OC(C)(C)C 35153411 XMIUULKIYDZHEG-YBEGLDIGSA-N 476.913 4.389 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 36389733 FSHMBXJGXGVUDC-ICSRJNTNSA-N 466.607 4.146 0 40 JIAB CCCCCN(Cc1nnc(-c2ccccc2)o1)S(=O)(=O)c1c(C)nn(C(F)F)c1C 36614819 UVBRPSGVLZGZOS-UHFFFAOYSA-N 453.515 4.326 0 40 JIAB CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)c1=O 38653107 KGGFYDYSRHUYFE-UHFFFAOYSA-N 458.440 4.471 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccccc3)nnc2c1-c1ccc(Br)cc1 39963937 WNUASDRBIBVSQR-UHFFFAOYSA-N 452.312 4.261 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)C(=O)Nc1cccc2ncccc12 40049314 UTQWOQKBDNRKFD-KRWDZBQOSA-N 479.492 4.215 0 40 JIAB O=C(Nc1cc(-c2ccc(Cl)cc2)nn1[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)on1 41155083 BVRPMDDDJRLUEC-SFHVURJKSA-N 482.949 4.470 0 40 JIAB CSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1 41156892 WVBCOFDJYWEMPK-QGZVFWFLSA-N 461.374 4.485 0 40 JIAB CCc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 44792190 KDWBUJSUVJVGDU-UHFFFAOYSA-N 468.644 4.494 0 40 JIAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)Nc3ccccc3Br)c2=O)n1 49002536 FHCUCMGDKBWRLI-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)cc1 57488642 MJIZDFBTCLXZGD-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB COc1cccc(OC)c1Oc1ccc(CNC(=O)NCCCCN2CCC(C)CC2)cn1 58159307 PEULBFUMIQASKT-UHFFFAOYSA-N 456.587 4.202 0 40 JIAB CC(=O)Oc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c1 59678143 WLXJNFUANQJMBF-QPJBPQEWSA-N 496.563 4.383 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985300 ODSQVCNMYDHUAP-FQEVSTJZSA-N 462.449 4.300 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C)c(C)c3)Oc3cc(C)ccc32)cc1 64986358 IFUZMRMXGQCTJE-DEOSSOPVSA-N 466.559 4.215 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 67217560 LQVKBFVUONRAPW-UHFFFAOYSA-N 485.612 4.280 0 40 JIAB O=C(NC[C@@H]1CCCN(C(=O)CSc2ccc(C(F)(F)F)cn2)C1)Nc1cccc(F)c1 71862776 XFCSYOQTPMJDSF-AWEZNQCLSA-N 470.492 4.392 0 40 JIAB COc1cc2c(cc1OC)[C@H]1C[C@@H](C[C@H]3CCCCN31)OC(=O)C[C@H](O)c1ccc(O)c-2c1 85981409 AZYBQXPITOLDBL-QWGAEKNKSA-N 453.535 4.115 0 40 JIAB CC(=O)Nc1ccc(OC[C@@H](O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 95117102 OWKBEIRVBVKJRN-NRFANRHFSA-N 488.993 4.242 0 40 JIAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccc(F)cc2)C1=O 214223617 RMIKJVHMGYXSIK-RQZCQDPDSA-N 480.311 4.377 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 222851291 VHVGMXPRGADXMK-RUZDIDTESA-N 458.539 4.113 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223279665 QVZNROFDGGWHNU-LJQANCHMSA-N 465.377 4.251 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 223495174 IEJTVROSYMCDCN-UHFFFAOYSA-N 492.519 4.404 0 40 JIAB C[C@H](C(=O)NCCOc1ccccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779905 OMTUMIRXHQZPBS-GOSISDBHSA-N 488.993 4.482 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 224067449 MLOPUCRBBOYUGU-HSZRJFAPSA-N 454.611 4.403 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 224672860 QRGWQVPSTGFFMB-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCC1)c1cc(Cl)ccc1Cl 224779213 PCEFERUMPADGGI-UHFFFAOYSA-N 498.476 4.452 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(C)c1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225076665 ZLZTVRNPBJNCMA-RUZDIDTESA-N 499.677 4.017 0 40 JIAB COc1cc(CN2CCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc(OC)c1OC 225224120 VZONBQZNBVXPOR-UHFFFAOYSA-N 453.967 4.020 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)c(Cl)c(C)c1 225489456 KWSCNHORIHZEEX-HNNXBMFYSA-N 467.791 4.261 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 225626878 IIMPEIOQONESHR-LJQANCHMSA-N 452.576 4.330 0 40 JIAB COc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225632160 OALQNEQIYNEBPD-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225661673 JBYGKAUCNCPUOP-HNNXBMFYSA-N 497.817 4.432 0 40 JIAB COc1ccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1OC 225749826 XUKHIPOQEHVROH-UHFFFAOYSA-N 498.626 4.040 0 40 JIAB O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225751796 PUUYTSVQGPIYGS-UHFFFAOYSA-N 479.583 4.039 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc3sncc3c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056774 VDZXURVXLCOUNU-UHFFFAOYSA-N 497.598 4.456 0 40 JIAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)CCCNc4ncccn4)C[C@H]23)cc1 257248632 JENYFWJLXKQTIW-ZONZVBGPSA-N 485.632 4.194 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCCn3ccnc3)CCOCC2)c1 257265339 LYHFOMYXYNNZCW-UHFFFAOYSA-N 451.542 4.244 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)c(Cl)c1 408635917 JOEQVIBRTYFMNV-UHFFFAOYSA-N 493.782 4.338 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3C)C(=O)[C@@H]2C1 408638365 BZYFNOPFNXYEFL-VOQZNFBZSA-N 492.959 4.453 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409111227 AZQZWRDAWVLGQL-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB Cc1cccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)O)C3=O)cc2Br)c1 409146555 TZDQOTJPUOECHW-RQZCQDPDSA-N 462.321 4.457 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 409352503 ZINIKYCPEXFISX-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)Nc1ccccc1Br 409379877 ARWFGGRCAOUHJW-MFOYZWKCSA-N 485.315 4.231 0 40 JIAB CCCCNC(=O)[C@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1 507320357 SOYKZXPMUAHGGL-OLZOCXBDSA-N 485.366 4.173 0 40 JIAB COc1ccccc1-c1coc2c3c(cc(O)c2c1=O)OC(=O)C[C@@H]3c1ccc2c(c1)OCO2 524730141 XBFQFBCPBJTWBV-OAHLLOKOSA-N 458.422 4.344 0 40 JIAB biogenic CC(C)N(CCOc1ccc(CN2CCOC[C@](O)(COc3cccc(Cl)c3)C2)cc1)C(C)C 585274497 ZADGRXXGXNDVND-MHZLTWQESA-N 491.072 4.480 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(Cl)c3)CCO2)C1=O 643556328 JILDMPCFDMTBEE-AREMUKBSSA-N 470.997 4.205 0 40 JIAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)CN(C(C)C)CCCCCCCN2C(C)=O 643578797 SBLCZKXCPXUKBV-VWLOTQADSA-N 456.675 4.428 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1 921456 JNGCVKWKWJWBHP-DEOSSOPVSA-N 462.525 4.461 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1 927547 MISBPCRTPDEOIC-UHFFFAOYSA-N 458.566 4.231 0 40 JIAB COc1ccccc1CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O 2110856 JLDJSHCRNMUJAF-RBJSKKJNSA-N 465.553 4.370 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1OC 2290955 NVAHMVPIWKKDJA-UHFFFAOYSA-N 495.583 4.399 0 40 JIAB O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1 3209236 ZELITLJGUBPLHC-UHFFFAOYSA-N 496.643 4.413 0 40 JIAB O=C(CCCOc1ccc(Cl)cc1Cl)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 3368466 OZGKLBGBVADLII-SFHVURJKSA-N 498.384 4.040 0 40 JIAB O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)NC(c1ccccc1)c1ccccc1 3459140 JMKAJITURMCDJM-UHFFFAOYSA-N 462.493 4.280 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N4CCc5ccccc5C4)nnc23)cc1 3492184 LPCJBOHFBARRCF-UHFFFAOYSA-N 495.608 4.078 0 40 JIAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)c(OC)c1 3521699 ZGEUHMBKYCHJDS-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(OCc4ccccc4)cc3)N2C1=O 3636765 WWVQPVIMFRJAJY-GGAORHGYSA-N 480.586 4.494 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2)CC1 4122829 QIEGNOFSISJRQQ-UHFFFAOYSA-N 476.577 4.223 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCc3ccccc3)cc2c1 6162871 DYVXJVIPSXGVTC-UHFFFAOYSA-N 458.587 4.051 0 40 JIAB O=C(O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 6165268 IZNDBDAPPJRMCP-UHFFFAOYSA-N 453.141 4.031 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 6193445 SOBQAWQSCMZCPP-UHFFFAOYSA-N 450.652 4.098 0 40 JIAB O=S(=O)(c1ccc(SCc2cn(-c3ccccc3)nc2-c2ccccc2)nc1)N1CCOCC1 8720444 KJQQXYMWYADLMI-UHFFFAOYSA-N 492.626 4.248 0 40 JIAB COc1ccc(-c2cc(CSc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)on2)cc1 8729332 YAJRBUYMVLISCA-UHFFFAOYSA-N 463.563 4.368 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 8826131 WVJZZGXKIAZMKM-INIZCTEOSA-N 499.976 4.141 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)C(=O)c2ccc(Br)cc2)cc(OC)c1OC 8869914 DXAULOYAMZPUSQ-GOSISDBHSA-N 464.356 4.296 0 40 JIAB CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)c1 9064712 VHEONUJRNCCOQB-UHFFFAOYSA-N 450.358 4.241 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)c1 9095694 AXIAHCAITIQWPM-UHFFFAOYSA-N 484.574 4.447 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 9155999 VRNSCPBOMWKYRV-KDOFPFPSSA-N 470.526 4.111 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1 9262410 QJVSQHWVXBXZPI-BJKOFHAPSA-N 455.514 4.360 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 9450956 CRDXWUSZKKMQBF-UHFFFAOYSA-N 485.997 4.253 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 9539926 LRWHXYKOAMVRES-IBGZPJMESA-N 455.514 4.335 0 40 JIAB COc1ccccc1CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl 9632335 QNYSIRQMMWISSD-UHFFFAOYSA-N 458.967 4.099 0 40 JIAB Cc1c(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)nnn1-c1cc(F)ccc1F 9638413 VRNGLDIRQBQFAT-UHFFFAOYSA-N 477.294 4.387 0 40 JIAB CNC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cc1 9672332 ILIIHNGAPPPXQR-UHFFFAOYSA-N 478.357 4.406 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)cc2)cc1 9836458 XBXAHGYZNVPFPF-LJQANCHMSA-N 469.563 4.432 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1OC 9856106 HGXLOMSIZJTQQY-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10332448 RIFKNAKMDDMSPN-INIZCTEOSA-N 466.987 4.399 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCCC)C2)cc1 10462304 MLQUOHOJQLNYHJ-FQEVSTJZSA-N 478.593 4.056 0 40 JIAB COc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)cc1OC 11120950 XICPKFHILAZVIV-UHFFFAOYSA-N 476.514 4.397 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1ccco1)N1CCCC1 11558189 KBIRXBDSLVJPRC-AZUAARDMSA-N 452.382 4.294 0 40 JIAB COc1cc(OC)cc([C@H](NC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)c2nccn2C)c1 12549848 LSUNUGHTJCUNPL-MXINKLCTSA-N 474.561 4.416 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)C(=O)Nc1ccc2c(c1)CCC2 12641960 NWXGPTBRHWTEBX-XMMPIXPASA-N 473.573 4.392 0 40 JIAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 12716623 HLCLMBRUGKEWQY-SANMLTNESA-N 488.567 4.132 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2ccccc2c(=O)n1C1CCCC1 12770989 NHGUQEJZHIOURS-UHFFFAOYSA-N 473.576 4.021 0 40 JIAB C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H](C)O1 12771495 WPDZRMISAYYIHI-STQMWFEESA-N 476.904 4.409 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)N1CCCC1 12786233 CEDKVYMFSDPXJG-HSZRJFAPSA-N 451.611 4.066 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)NCCC1=CCCCC1 13120271 POKPMQNVJBJNOB-GOSISDBHSA-N 462.015 4.328 0 40 JIAB O=C(COC(=O)c1cccc(Oc2ccccc2)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 13141866 WWRJNXGGTMQQGK-UHFFFAOYSA-N 494.569 4.449 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1 13151126 NWKBMFTVUPVSED-QFIPXVFZSA-N 498.580 4.396 0 40 JIAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500090 AIMILACGFWMJOW-QHCPKHFHSA-N 494.640 4.371 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1Sc1ccccc1 13581067 AWLQSAROEZFWOD-UHFFFAOYSA-N 460.552 4.245 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)ccc21 13583306 ZVSSWIJFAIMKDC-UHFFFAOYSA-N 454.935 4.145 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(C(=O)Nc4ccc5c(c4)OCO5)ccc32)cc1 13583740 VWWPGEZNTKRDLJ-UHFFFAOYSA-N 450.516 4.118 0 40 JIAB COc1ccc([C@H](CN[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)cc1 14164958 FXJJJMDVESEAHR-AVRDEDQJSA-N 468.557 4.272 0 40 JIAB C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)N(Cc2ccccc2)Cc2ccco2)C1=O 14233121 MGTWVBMGIRPCBG-XMMPIXPASA-N 496.361 4.038 0 40 JIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3cccc(Br)c3)ccc2N1CC(C)C 15867702 CFECWARAHQQNDJ-UHFFFAOYSA-N 450.358 4.285 0 40 JIAB CCc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 16844739 LJFMRDMYQZNTIE-UHFFFAOYSA-N 473.595 4.213 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1 19499648 LLTDQJRCIJWYTM-QFIPXVFZSA-N 493.637 4.054 0 40 JIAB CCN(c1ccc(OCC(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 19937899 PVJURGKJQHFHMD-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1 20009598 FDKZBYOKERFTNJ-LJQANCHMSA-N 462.930 4.016 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 20020284 IJGGZPONOKBOPR-LJQANCHMSA-N 468.575 4.369 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2OCC)S(=O)(=O)c2ccc(F)cc2)cc1 20106164 IHBQXKDHWBYSDU-UHFFFAOYSA-N 486.565 4.135 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20481020 DWCUWZNYWGMIFP-IBGZPJMESA-N 469.434 4.284 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCc2cnn(-c3ccccc3)c2)cc1OC 22132316 IBXZGSHVCYDUPX-UHFFFAOYSA-N 487.512 4.264 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430274 SINQMTUZJCFKDX-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CSc1ccccc1NC(=O)CCN1CCN(Cc2ccc(Br)s2)CC1 22931536 RKYRXEKHYOQAFS-UHFFFAOYSA-N 454.459 4.379 0 40 JIAB O=C(CCN1CCN(Cc2ccc(Br)s2)CC1)Nc1ccc(Cl)cc1F 22932390 XLQYJIRJEFEWLL-UHFFFAOYSA-N 460.800 4.450 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(OC4CCCC4)c3)c2)C[C@@H](C)O1 29028434 XFKFSZVBWXPWJK-QZTJIDSGSA-N 458.580 4.058 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCC3)cc1Cl 32125145 SXTQDQUVTKNQRH-UHFFFAOYSA-N 452.001 4.295 0 40 JIAB O=C1C[C@@]2(CSc3[nH]c(=O)sc3[C@@H]2c2ccccc2O)C(=O)N1c1ccccc1C(F)(F)F 32594708 HQKYVWWVKXFEIB-KKSFZXQISA-N 492.500 4.348 0 40 JIAB Cc1nc2c(C(=O)NC3CCCCCC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616121 SCDLPKOIUDPESX-KRWDZBQOSA-N 472.636 4.280 0 40 JIAB Cc1ccc(Cn2ncc3c(C(=O)OCc4nc(N)nc(Nc5ccc(F)cc5)n4)cc(C)nc32)cc1 32830428 YFAGDPOFQYGDGE-UHFFFAOYSA-N 498.522 4.103 0 40 JIAB O=C(NCc1ccccc1Cn1cncn1)C(=O)Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1 32937381 GXZRFWQRGCTHSG-UHFFFAOYSA-N 497.342 4.075 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026626 SHNNGIBQBGHHAO-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB CC(C)OCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc12 33254984 QKOQVWQIFCGGMH-UHFFFAOYSA-N 485.997 4.244 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)o1 33782306 FGMMNACJAOMPGC-VCHYOVAHSA-N 453.428 4.261 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 34854827 GILHRGMQSNMUCG-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(c3nccs3)CC2)sc(C)c1-c1ccc(C)cc1 35292547 WPRZFXQNFCMBDL-UHFFFAOYSA-N 484.647 4.426 0 40 JIAB Cc1csc(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c4ccccc4n23)n1 35315096 YGGVHIRABVMXCL-UHFFFAOYSA-N 452.540 4.367 0 40 JIAB O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)NCCC(c1ccccc1)c1ccccc1 36593754 ATCYFSWBKJMVGW-XMMPIXPASA-N 499.567 4.159 0 40 JIAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(C(F)(F)F)cc5)no4)ccc3c2=O)cc1 38655347 GTEGSNUUTZYPCN-UHFFFAOYSA-N 494.429 4.483 0 40 JIAB COc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(Cl)ccc4n3)s2)c1 41086354 MWFXVILNCJWJKU-UHFFFAOYSA-N 474.955 4.144 0 40 JIAB CCCCOc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccccc4OC)no3)ccn2n1 44166495 UOOBIGDXMCQVMN-UHFFFAOYSA-N 471.517 4.449 0 40 JIAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2Cl)n1 48355590 YXURQQBULUDYQP-CYBMUJFWSA-N 468.913 4.432 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 59475272 NMMWSAYFTHXWAI-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(CCNC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc1OC 62001316 CULOCSXJAVCCCF-OMCISZLKSA-N 483.561 4.025 0 40 JIAB biogenic COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 67217676 LXXFRGGVMMNUER-UHFFFAOYSA-N 473.526 4.143 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)Nc1ccc(F)cc1F 67318392 AOPJLHQISKGUEU-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB O=C1C[C@H](C(=O)N2CCC(c3ncc(-c4ccc(F)c(F)c4)[nH]3)CC2)CN1Cc1ccccc1 69929106 ZJFJBXOGYOHXQQ-FQEVSTJZSA-N 464.516 4.110 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)cs1 69961174 NBUZAWLUZZTGTJ-AREMUKBSSA-N 486.553 4.221 0 40 JIAB C[C@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 101064966 VIJKHAXQSPYMBB-VHKYSDTDSA-N 484.346 4.414 0 40 JIAB COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 102724636 ZWXHENJJFBRMMR-XPWALMASSA-N 464.905 4.408 0 40 JIAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 216453739 BWCSDUSAWCBZBW-UHFFFAOYSA-N 497.032 4.169 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 222493062 PIFWHYOHYPVMCZ-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 223144453 DOTYNHPYNUDTLA-UHFFFAOYSA-N 461.034 4.121 0 40 JIAB COc1ccccc1OC[C@H](C)NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 223248007 DUNOKKDTFIYHPZ-NRFANRHFSA-N 496.629 4.476 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1C 223533565 AQTTYNDNJBYUFM-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2)cc1 223539475 XXADOIRIOQECFD-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224657860 NGMNLGKQUCKIES-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 225301564 AGVMFHSLRKVQGZ-VWLOTQADSA-N 468.594 4.339 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cc(C)cc(C)c1 225442821 RHDNJWHASGMVAK-KRWDZBQOSA-N 463.441 4.462 0 40 JIAB O=C(N[C@@H]1CC2(CCCCC2)Oc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2)CC1 225467363 ZBQDBPRVJMVFKI-HSZRJFAPSA-N 468.619 4.430 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(C)(=O)=O 225840742 OOZPSQBJTFLJCJ-UHFFFAOYSA-N 484.449 4.197 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3=CCCCC3)Oc3ccc(Cl)cc32)cc1 260844250 IOANTYLLHOIZDM-JOCHJYFZSA-N 460.983 4.221 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408533317 QGHZHHVWAHPDPO-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1C 408558863 KMFYYIQSINUMMW-DEOSSOPVSA-N 484.662 4.276 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408582802 XVGFVQUOPYXRGP-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)CCc2ccccc2)CC1 408584144 MIXCPRVPBXBLJD-SFHVURJKSA-N 479.042 4.277 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 408614019 ZSEWIDSQASRZGV-HXUWFJFHSA-N 452.576 4.028 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)no1 408646577 QABLBYNTZTUTOQ-UHFFFAOYSA-N 465.506 4.683 0 40 JIAB O=C(COC(=O)CCCC(=O)NC1CCCCC1)Nc1ccc(Br)c(Cl)c1 408647659 UADVDOFIXNJBOE-UHFFFAOYSA-N 459.768 4.203 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408652658 DRJFCMBYEUCQSW-FOVJLYNBSA-N 480.520 4.254 0 40 JIAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)cc2)c1 408664142 YVFYCLNLAHJICE-OAQYLSRUSA-N 487.508 4.002 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1 408671070 SLLMOSWFIQNIDK-UHFFFAOYSA-N 474.557 4.438 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccc(Cl)cc1 408677353 CZBCYUZBXLYZKP-UHFFFAOYSA-N 478.014 4.151 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 408781441 SKIPLZFJDQWVDE-FQWPPLDYSA-N 478.589 4.235 0 40 JIAB CCc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 409024193 BCSZATJRWCOXSF-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(Cl)cc1 409190531 YZSMISVPAQXUQZ-VIZOYTHASA-N 451.704 4.213 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccccc2C(=O)OC)n1CC 409357169 JOGNGDIUQYCMKD-UHFFFAOYSA-N 484.578 4.102 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCCn1ccnc1 585270550 FRGAGNWNOJCFFZ-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OCCn1cc(C)cn1 585270575 FWSIAOGHJCIARY-MHZLTWQESA-N 483.584 4.214 0 40 JIAB COc1ccc(C)cc1CC(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561643 YEENSPGEYLKCQR-LJAQVGFWSA-N 478.633 4.419 0 40 JIAB COc1cccc(CCNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)c1 643570764 KQHJGWJSXWXPKI-UHFFFAOYSA-N 495.664 4.195 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CCC(O)(COc4ccc(C)c(C)c4)CC3)sc2c1 1615076503 ROBKLCOGXKGMEN-UHFFFAOYSA-N 469.607 4.156 0 40 JIAB C[C@@H](NC(=O)CSCc1nc(O)c2c3c(sc2n1)CCCC3)c1c(F)cncc1F 1635026529 QCKKIJSNTLMJNL-SNVBAGLBSA-N 450.536 4.060 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 914270 DILPKEXAONQJIC-UHFFFAOYSA-N 452.532 4.138 0 40 JIAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@@]2(C)C[C@@H]1CC(C)(C)C2 2258154 FTEYRZGVXGCUMR-MQNRADLISA-N 457.571 4.201 0 40 JIAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2272102 MBDUISGPCXSUOV-QGZVFWFLSA-N 450.335 4.249 0 40 JIAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(CC)c2cc1Cl 2366106 COHIRAZLDRLOJY-IBGZPJMESA-N 477.966 4.370 0 40 JIAB CN(C)[C@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 2657256 INAXWDLWLIDELO-HSZRJFAPSA-N 476.577 4.036 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1)N1CCc2ccccc2C1 3357407 QLEXSYFZUBKYFJ-UHFFFAOYSA-N 486.943 4.344 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N[C@@H]2CCCc3ccccc32)c1 3402590 XZSTVGLDHJALJO-OAQYLSRUSA-N 450.516 4.024 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3ccccc3F)CC2)c1 6183900 XSMUYNZMRDZETF-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)c1ccc(-c2ccccc2)cc1 8624415 BQIDSGMJXRDYJV-WHLCRQNOSA-N 453.542 4.314 0 40 JIAB CCN(c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1)C(C)C 8634994 QUQLTNXHOJRSDS-HSZRJFAPSA-N 487.398 4.090 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OCCCO2 8710583 NGAHBDPVABDGFE-UHFFFAOYSA-N 465.579 4.150 0 40 JIAB COc1ccc(C2=NN(c3nc(-c4cccc(O)c4)cs3)[C@@](O)(C(F)(F)F)C2)cc1OC 8753921 YOGFTGZRTQGONA-FQEVSTJZSA-N 465.453 4.398 0 40 JIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1 8896920 HTEYHUULNQPOEH-VAWYXSNFSA-N 495.004 4.422 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9075884 AGWUBVMQQFZIIK-NAVOZUGXSA-N 485.927 4.110 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c2cccs2)cc1 9125092 YTJNCDTTYLMGDQ-JYFHCDHNSA-N 459.571 4.046 0 40 JIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCCc1ccc(Cl)cc1)c1ccc2c(c1)OCO2 9300942 PBAMTIXDTOFPEE-INIZCTEOSA-N 469.950 4.166 0 40 JIAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 9427389 YLHBRPGTSYGMEO-STQMWFEESA-N 480.011 4.308 0 40 JIAB COCCCn1c(C(=O)N2CCC(Cc3ccccc3)CC2)cc2c(=O)n3cccc(C)c3nc21 9453305 QYNAQSBODANYCX-UHFFFAOYSA-N 472.589 4.089 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCCCC1)c1cnccn1 9493191 FXPZRBYVECNFOD-UHFFFAOYSA-N 471.970 4.173 0 40 JIAB CC(C)c1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)s2)cc1 9544915 INHGHCOJQUEUPR-UHFFFAOYSA-N 471.608 4.075 0 40 JIAB O=C(COc1ccccc1F)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569460 VTPDEHVNMGLMON-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NCc1ccc(Oc2ccc(F)cc2)cc1 9579013 QHDCPLNSVOLWNT-MHZLTWQESA-N 473.504 4.018 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1ccc2ccccc2c1 9590711 WEAYYPDTWHKFAJ-UHFFFAOYSA-N 481.618 4.094 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccncc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 9601996 XHRXVTCCFVKITF-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC[C@H](c3ccc(OC)cc3)N3CCCC3)cs2)cc1 9642003 DCCDPMZYMVHKLL-HSZRJFAPSA-N 451.592 4.323 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2-n2cccc2)c1 9707871 GTYGHWVLLZCUIZ-UHFFFAOYSA-N 453.955 4.375 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccccc3F)ccc2N2CCCC2)cc1 9753829 IMCNELQLTDUHMR-UHFFFAOYSA-N 483.565 4.417 0 40 JIAB COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 9846508 JJUQSGDNUKOQHZ-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3ccccc32)c(OC)c1 9855596 LYEOBWIWWOQXGJ-UHFFFAOYSA-N 456.498 4.197 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 9855815 OKXHPJVNMFNWEK-UHFFFAOYSA-N 468.509 4.471 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)nnc1-c1ccccc1 9871900 UCTKKQTUYKODBH-UHFFFAOYSA-N 471.586 4.185 0 40 JIAB Nc1nc(N)nc(CSc2nnc(-c3ccccc3Cl)n2-c2cccc(C(F)(F)F)c2)n1 9945407 XHLGMUVZMWTXFX-UHFFFAOYSA-N 478.891 4.248 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCSc2ccccc2)cc1 10338490 GSGNVCPAORSRLO-UHFFFAOYSA-N 458.580 4.314 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 10445771 WFDXWZYHXRROMH-UHFFFAOYSA-N 458.580 4.297 0 40 JIAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1)c1nc2ccccc2[nH]1 10958471 BFUSDOSFRZXUHH-NRFANRHFSA-N 472.586 4.006 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 11649917 VFWMBAYJJMENFL-UHFFFAOYSA-N 481.315 4.004 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1 12538536 RQKOTDMCLGEZTP-FMIVXFBMSA-N 486.707 4.053 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 12548568 FGTTZODAWNTVJL-UHFFFAOYSA-N 494.491 4.324 0 40 JIAB CC(=O)N1CCc2cc(NC(=O)CNc3ccc(Br)c(C(F)(F)F)c3)ccc21 12589218 KYKYMWDTNBXRRR-UHFFFAOYSA-N 456.262 4.428 0 40 JIAB COc1ccc(CN(C(=O)C(=O)Nc2ccccc2F)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12641857 JXONFLMSACYZBN-DEOSSOPVSA-N 491.563 4.458 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2coc(-c3cccs3)n2)Cc2ccco2)cc1 12762025 GXOHBYUBRGHNEV-UHFFFAOYSA-N 457.533 4.346 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)c2)cc1F 12772601 LZENRQYVTZGJRI-QHCPKHFHSA-N 473.545 4.107 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)c1 12804288 LNROJKIMMYMKLM-HXUWFJFHSA-N 492.601 4.394 0 40 JIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@H](O)COc1ccc(Br)cc1 12927175 IBIFKSWVYFXZOF-INIZCTEOSA-N 475.339 4.467 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 13030737 MWCIENJGHQDGGY-HHHXNRCGSA-N 488.636 4.449 0 40 JIAB O=C(c1ccccc1)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083645 ZWKJLCCWZQWQFF-OAHLLOKOSA-N 483.359 4.302 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(-c4ccc(OC)c(OC)c4)o3)n2)c(OC)c1 13164294 JTXWMLXLALZJGG-UHFFFAOYSA-N 456.480 4.113 0 40 JIAB O=S(=O)(c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1)N1CCC(Cc2ccccc2)CC1 13526612 MIKNXYPYRQGBOS-UHFFFAOYSA-N 494.636 4.191 0 40 JIAB COc1ccc([C@@H]2CC(=O)Oc3c2c(=O)n(-c2ccccc2)c2ccccc32)c(OC)c1OC 13567775 VUNUJVGQIBCFAU-IBGZPJMESA-N 457.482 4.458 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 13645462 FDYSCGUNWJGPCR-BJESRGMDSA-N 473.891 4.241 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683409 MCDLZGIAJVLEBF-KOSHJBKYSA-N 485.005 4.434 0 40 JIAB CC(C)OC(=O)c1ccc(C[C@@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 13692818 YLRJNFJXZCEWCZ-NOZRDPDXSA-N 465.571 4.101 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)o1)c1ccccc1 14112780 LNHNNLVXSMIVMQ-MRXNPFEDSA-N 459.531 4.353 0 40 JIAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 14273843 DYMWEKDHZOJMFE-UHFFFAOYSA-N 490.370 4.349 0 40 JIAB COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CN2CCN(c3ccco3)CC2)cc1 14608024 VDPMLFZWDSIJDT-AREMUKBSSA-N 471.561 4.146 0 40 JIAB Cc1cc(C)cc(OCCN(C)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 16175297 XJFHIWHLBSEEDD-UHFFFAOYSA-N 473.411 4.456 0 40 JIAB Cn1ccnc1[C@H](NC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Cl)cc1 16262965 BVNFWYIELGBZIQ-GHTZIAJQSA-N 451.958 4.223 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1OC 16959917 KVBNYCFRGYJXOX-UHFFFAOYSA-N 490.585 4.152 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1 17916134 PCAQNBMYVIOYKW-CYBMUJFWSA-N 459.370 4.411 0 40 JIAB C=Cc1ccc(Cn2c(=O)c3c(C(=O)N(CC)CC)cc(C)nc3n(-c3ccccc3)c2=O)cc1 19625478 PJZAKYGEOOGPPX-UHFFFAOYSA-N 468.557 4.029 0 40 JIAB O=C1C[C@@H](CNC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccccc1 19802517 AXXCOAIJYUZHFX-VWLOTQADSA-N 482.628 4.152 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c1 19867749 BCFJYFAVNSBPBY-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)c1ccc(CN2CCOCC2)o1 19941116 GGOJFXNSYCVKMV-XMMPIXPASA-N 497.617 4.209 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 20013765 RXLWRPFBOJXNGT-FQEVSTJZSA-N 482.602 4.081 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(F)ccc3F)C2)cc1Cl 20017510 DWULOKMPBQGDTQ-CYBMUJFWSA-N 458.914 4.056 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1 20241817 NWRGKGOGHSNYTF-UHFFFAOYSA-N 457.574 4.433 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 20452698 IHJJPVWZKWKOEH-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)Nc4ccc(CN5CCOCC5)cc4)c(C)c3cc2c1C 20759075 ORTMPKRWIIFQAR-UHFFFAOYSA-N 460.530 4.478 0 40 JIAB biogenic COc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc1OC 21100525 IDAJHLSSICLSPJ-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786383 VAIDLJJILBVUBG-JOCHJYFZSA-N 452.576 4.350 0 40 JIAB COc1cc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc(OC)c1 21935973 QNNYCKRJTVNWCS-JLTOFOAXSA-N 466.563 4.079 0 40 JIAB O=C(CN1C(=O)CSc2ccccc21)NCc1ccc(-c2ccc(Br)cc2)o1 22197208 OIGNFVKXKRPJHU-UHFFFAOYSA-N 457.349 4.464 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1C 22247594 UXOGKULYMMYGNE-QFIPXVFZSA-N 474.529 4.200 0 40 JIAB CCOc1ccccc1N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 22273398 LMOLSLXRWAZPOG-UHFFFAOYSA-N 452.576 4.080 0 40 JIAB COc1cccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N2CCCC2)c1 24925075 BTURJIRGMYLQEP-HXUWFJFHSA-N 494.642 4.148 0 40 JIAB O=C(N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 26841554 KVMJSDSCLAGSAK-BBEJJTJUSA-N 475.203 4.047 0 40 JIAB biogenic COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccccc4)o3)C[C@H]2C(C)C)CC1 30882871 NNAQBRGGUUBKGK-SDHOMARFSA-N 452.643 4.398 0 40 JIAB biogenic,in-vitro COc1ccc(CNC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccccc3)c2)cc1 33264929 VURGYUABMNQICC-UHFFFAOYSA-N 486.597 4.219 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(=O)O 33682145 ZIWASHFCUYGRNV-IDUWFGFVSA-N 451.859 4.188 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1 38486859 ZNSCEZKVGOTPDR-UHFFFAOYSA-N 462.510 4.313 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(F)cc2)n1 46086467 PXCRXNJJZOTJLE-HNNXBMFYSA-N 456.996 4.261 0 40 JIAB O=C1[C@H](Oc2cccc(Cl)c2)[C@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48249000 YKZIWTQQCHZRHK-FCHUYYIVSA-N 450.913 4.062 0 40 JIAB Cc1ccccc1NC(=O)c1cn(Cc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cn1 49422217 BETXJGDPIJBQER-UHFFFAOYSA-N 454.486 4.473 0 40 JIAB CC(C)CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccsc2c1=O 57426056 NRGCZGBGNNEFGN-UHFFFAOYSA-N 474.627 4.084 0 40 JIAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3ccccc3C(F)(F)F)c(=O)c2s1 67225692 DODYDMIPJAVBJB-UHFFFAOYSA-N 473.480 4.147 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 84526856 BAZDWVYIDVAJHD-XMMPIXPASA-N 492.624 4.001 0 40 JIAB Cc1cc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCOCC2)n3C(C)C)ccc1Cl 86048514 QNAOUUMYVFQUGX-UHFFFAOYSA-N 456.974 4.429 0 40 JIAB O=C(COc1ccccc1)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 96593063 ZLGQPHZZFVOXOO-GZTJUZNOSA-N 451.331 4.225 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(C(=O)OCC)ccc21 100873296 ZKYKSZYGWTUSFN-LNVKXUELSA-N 477.380 4.420 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 102812157 QUGCUCOKYHBCCE-OEZPAIJMSA-N 483.955 4.355 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccc(F)cc2)cc1OC 113935979 MCTQVLBILZOWIQ-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218233802 AYONJLTUOJVODR-HBFSDRIKSA-N 468.438 4.006 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)Cc2ccccc2)cc1 222989346 NHYHVGPNAODXAK-OAQYLSRUSA-N 460.574 4.023 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)c2ccccc2O1 223329346 DSZHXRUGKYQYHF-HXUWFJFHSA-N 462.637 4.373 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)cc1 223973979 ZGONRYJTRGXCAA-UHFFFAOYSA-N 490.965 4.409 0 40 JIAB COc1cccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 224753320 HVHQKTDYTMEFGB-UHFFFAOYSA-N 466.603 4.336 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2ccccc2C(F)(F)F)S(C)(=O)=O)cc1 224782568 SEPFYWPEYAHWRZ-UHFFFAOYSA-N 472.529 4.009 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 225198571 FSLNDJKNCOCYSL-PGRDOPGGSA-N 474.623 4.439 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 225369071 OJJXVAWCTIMFER-MSOLQXFVSA-N 491.426 4.477 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 225852381 ATYGUCIEYQGNPR-OAQYLSRUSA-N 496.629 4.476 0 40 JIAB CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2Cc2cccc(-c3ccccc3OC)c2)c1 257252390 JUQQQDDIKFNRRJ-AREMUKBSSA-N 457.574 4.127 0 40 JIAB COc1cccc(Oc2cc(C)nc([C@H]3CCCN(C(=O)c4cccc(-n5cnnc5)c4)C3)n2)c1 257305366 SPRCJRMNQUVFFQ-FQEVSTJZSA-N 470.533 4.186 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(OC)c1 260801621 IKLBQPVKAXREEU-FXAWDEMLSA-N 481.014 4.025 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 260947588 WLPQHURLNFZQBY-QGZVFWFLSA-N 460.983 4.151 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)cc1 408621063 NZPNBNYINUMMJH-UHFFFAOYSA-N 493.629 4.100 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408656793 JEPZRSSOAOKSED-RTBURBONSA-N 497.345 4.009 0 40 JIAB Cc1ccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1 409130889 OBCPEYXGKXZFCG-RQZCQDPDSA-N 462.321 4.457 0 40 JIAB Cc1cc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2C)ccc1Br 409135638 RNDDBOIEGZAYAH-AWEZNQCLSA-N 488.411 4.108 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)cc1 409158674 SAPLVAMIUMPOMO-UHFFFAOYSA-N 451.335 4.306 0 40 JIAB COc1cccc(F)c1-c1cncc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 643550660 LXJZJLBPQHKVIY-UHFFFAOYSA-N 469.601 4.225 0 40 JIAB C[C@H](NC(=O)CSCc1nc(O)c2c3c(sc2n1)CCCC3)c1c(F)cncc1F 1635026527 QCKKIJSNTLMJNL-JTQLQIEISA-N 450.536 4.060 0 40 JIAB O=C(NCc1noc([C@@H]2CCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)n1)Nc1ccc(F)cc1 1775963737 BCJBKMKRIUZOPV-KRWDZBQOSA-N 493.417 4.293 0 40 JIAB biogenic,in-vitro Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2Cc2ccco2)n1 906964 LDUYLGVJHJGFKL-UHFFFAOYSA-N 484.582 4.488 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1 1373125 JVSDDMNLHILJIE-UHFFFAOYSA-N 460.563 4.037 0 40 JIAB COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1Cl 1784946 MSEQUNIGFJGFBN-LBPRGKRZSA-N 460.987 4.305 0 40 JIAB Nc1c(C(=O)NCc2ccccc2Cl)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2250074 HBTJEPPBFHFMEX-UHFFFAOYSA-N 471.904 4.468 0 40 JIAB COC(=O)c1ccc(N[C@@H](c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2278713 BZALASWFACOSOZ-VWLOTQADSA-N 457.530 4.481 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2434189 VBXSEMJNBAXXOE-UONOGXRCSA-N 480.677 4.130 0 40 JIAB Cc1ccc(OCc2n[nH]c(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)n2)cc1 2620669 YVSHAESGJPNSKL-CYBMUJFWSA-N 453.593 4.407 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1cccs1 2967745 QARLOIMJZNSWEU-FQEVSTJZSA-N 478.574 4.486 0 40 JIAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1 3272514 LIBBLRHYJINAKE-NCELDCMTSA-N 472.541 4.254 0 40 JIAB CC(C)(C)C1CCC2(CC1)NC(=O)N(CCS(=O)(=O)Oc1ccc(Cl)cc1Cl)C2=O 3275614 XQVPLKMPEWOEPF-UHFFFAOYSA-N 477.410 4.229 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)c(F)c1 3487830 OXRGZGCZKLPSQG-UHFFFAOYSA-N 491.899 4.409 0 40 JIAB Cc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)c1 8590375 ORIJBKQPFIIFHB-UHFFFAOYSA-N 452.580 4.127 0 40 JIAB CCOc1cc(C(=O)N(C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc(OCC)c1OCC 8619743 USDIPPGRMBJZNA-UHFFFAOYSA-N 454.523 4.005 0 40 JIAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1cccc(C(=O)NC2CC2)c1 8725573 QDLGXBUYHNVDGA-UHFFFAOYSA-N 471.380 4.462 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 8725868 NVOWGMGALNKHTR-HNNXBMFYSA-N 474.970 4.258 0 40 JIAB COc1ccc(N(C(=O)CNC(C)=O)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1 8984864 IEDGKZTTZAOEDN-UHFFFAOYSA-N 451.567 4.123 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9237241 GGNHLRFUPRAQCH-ZWKOTPCHSA-N 458.385 4.364 0 40 JIAB COc1cccc2cc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5c(c4)OCO5)n3C)oc12 9328634 ZHRFMZUPIAIICS-GFCCVEGCSA-N 452.492 4.085 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)C1 9535991 WEEDSZVYOCGKOT-MIALQEHNSA-N 467.532 4.166 0 40 JIAB Cc1cc(C(=O)CSc2nnc3n2CCCCC3)c(C)n1C[C@@H]1COc2ccccc2O1 9754518 JNCUHNKBLHEZRV-GOSISDBHSA-N 452.580 4.238 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)no1 9861722 BPOXXOIDHOYJLO-UHFFFAOYSA-N 457.577 4.312 0 40 JIAB Cc1ccc(-c2c(C)sc3nc(CN(C)CC(=O)Nc4cccc(F)c4)[nH]c(=O)c23)cc1 9867851 DXJQUPSRPXXGGL-UHFFFAOYSA-N 450.539 4.478 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc2nc(C)sc2c1 9884099 DVUBVHHWJZILDM-UHFFFAOYSA-N 459.593 4.430 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)c1 9959868 FEGCNEGUEBGDDL-UHFFFAOYSA-N 459.527 4.275 0 40 JIAB COc1ccc(N(Cc2cccc3cccnc23)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 10849659 UESFITNFRLTFSG-UHFFFAOYSA-N 462.527 4.410 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1 12628860 BQUFNQUUYWEUMA-JOCHJYFZSA-N 498.008 4.074 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)C1CCCC1 12704121 WDUDRPDYGNLABH-HSZRJFAPSA-N 496.612 4.112 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 12727596 WRXJMKXPYRDNKA-UHFFFAOYSA-N 479.480 4.041 0 40 JIAB C[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(C(F)(F)F)c1 12786003 VLHQJYUFGLVVKX-MPBGBICISA-N 450.438 4.205 0 40 JIAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1ncc(Cc3ccc(OC(F)(F)F)cc3)s1)CS2 12923844 HITVRGDCDZQXPK-KDOFPFPSSA-N 457.499 4.025 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c1 13008872 CGSWNWSLJPZILV-IBGZPJMESA-N 492.041 4.170 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(Cl)c1 13030782 VGFDTUHSJOOPBP-RUZDIDTESA-N 490.995 4.417 0 40 JIAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)c1 13503836 LTXRMBWGNXGMDB-RUZDIDTESA-N 462.598 4.107 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13584766 IRNGNPHHDXVYST-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1)C(=O)OC 13608838 MGZJCJCFNYPALO-AIYSXCBHSA-N 458.530 4.088 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccc(Br)cc1 13648093 ZCMRRNONLDUFPW-NJDAHSKKSA-N 465.303 4.206 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCc4cc(OC)c(OC)cc4C3)c12 13728893 FYEJNLAEVHFKDI-UHFFFAOYSA-N 465.546 4.425 0 40 JIAB biogenic CC[C@@H](C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)nn(CN(CC)CC)c1=S 14242257 FKCGIEXNCUBLID-QGZVFWFLSA-N 453.678 4.382 0 40 JIAB CCOc1ccc(C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1OCC 15781160 UOSASJHGJGZAOL-HSZRJFAPSA-N 473.547 4.031 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2cccs2)nc2ccccc12)C(=O)Nc1sccc1C(N)=O 16911831 LAYMVMGFXYRTLU-GFCCVEGCSA-N 451.529 4.308 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 17916289 CVPSRMFDOHIZSP-GOSISDBHSA-N 456.539 4.215 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2cc1C 19940787 AASUMIOQZNUEII-SANMLTNESA-N 483.620 4.158 0 40 JIAB CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008712 GYRUMUGJJUTFKB-HSZRJFAPSA-N 452.576 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2)cc1 20011104 PHWCLZCVQUGMOF-VWLOTQADSA-N 464.587 4.080 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20019732 KIMTUFYERAXLOS-UHFFFAOYSA-N 484.418 4.430 0 40 JIAB FC(F)(F)c1n[nH]c(SCc2nc3ccccc3nc2CSc2nc(C(F)(F)F)n[nH]2)n1 20032174 XIQGXSFCCSYSCP-UHFFFAOYSA-N 492.434 4.488 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl 20489378 QKSOENZPCOENTG-UHFFFAOYSA-N 485.389 4.210 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)c1 20989166 NRVXHFAXDRZKBN-FQEVSTJZSA-N 487.603 4.009 0 40 JIAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3cccnc3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22755167 JWLAVIQTIYOJMB-CBYVGAAESA-N 495.601 4.259 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1C 23290905 MXHNHGJQOSKBCY-UHFFFAOYSA-N 498.649 4.405 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(CN2CCOCC2)cc1 23983141 NGTUALZNQHVWNF-UHFFFAOYSA-N 475.574 4.090 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 23983723 HILPHIJJCIDDOS-UHFFFAOYSA-N 492.626 4.055 0 40 JIAB COc1ccc2c(C)c(CCC(=O)NCCNc3ncc(C(F)(F)F)cc3Cl)c(=O)oc2c1 25339539 MLACCZMFGWRBPU-UHFFFAOYSA-N 483.874 4.338 0 40 JIAB Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12 25461267 IKPJTPLLLHKJLM-UHFFFAOYSA-N 474.586 4.141 0 40 JIAB CCCCSc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1)n(C)c(=O)n2C 28049261 CRMAPZKRKKFVBE-UHFFFAOYSA-N 484.441 4.333 0 40 JIAB O=C(NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1)c1ccc(Br)cc1 32127120 MENZAUCKSRZVSY-UHFFFAOYSA-N 477.409 4.022 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c(Cl)c1 32127851 CPMLWZOPXGNQCN-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(C)cc1F 32579586 WULBZXFKSNRMCW-UHFFFAOYSA-N 455.559 4.274 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CSc2cc(C(=O)c3nccn3C)c3ccccc3n2)cc1 32738698 DTAYENNGLUHBCG-UHFFFAOYSA-N 488.569 4.497 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35086313 NJXYULHSTSKAPV-ZVVFGRKBSA-N 470.356 4.041 0 40 JIAB CC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc1O 35377908 IOZMJDPGTQELLV-OAHLLOKOSA-N 451.552 4.247 0 40 JIAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)c2)CC1 35436202 QYGUVBCUJUDAAJ-KNEUKCCGSA-N 494.101 4.001 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(Cl)s1 35587823 VJLIKTVXBYRFCO-UHFFFAOYSA-N 469.009 4.344 0 40 JIAB COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2C=Cc4ccccc4[C@@H]32)cc1 35830078 VTNJXFGOJXUSFF-QYOOZWMWSA-N 464.521 4.089 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccccc4)c(=O)n31)c1ccccc1CC2 40033025 SBZDLYQARUVKKJ-FCYPAOMHSA-N 450.563 4.327 0 40 JIAB O=C(c1ccco1)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccccc2)CC1 44974522 GKWMCRWHLWBHME-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)no2)cc1OC 46086087 FBDLERZPOISFCQ-OAHLLOKOSA-N 497.573 4.070 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc3[nH]c(C(F)F)nc3c2)c1 62626164 QRICGGWQTOBEBD-UHFFFAOYSA-N 491.564 4.384 0 40 JIAB O=C(O[C@@H]1CCCC[C@@H]1C(F)(F)F)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 65576353 YQFCJHFLKBAIIC-GOEBONIOSA-N 455.445 4.030 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)c2ccc(Oc3nccnc3N3CCOCC3)cc2)c1 67334512 TUDYDKBKDKLQGU-UHFFFAOYSA-N 464.522 4.155 0 40 JIAB COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)c1 79106286 HMRCOWWRMJAEKI-HXUWFJFHSA-N 455.561 4.120 0 40 JIAB COC(=O)[C@@H]1Oc2cc(C)oc(=O)c2[C@@H]1c1cccc(OC)c1OCc1ccccc1Cl 96335778 MBSCEYMPZIIPRO-SIKLNZKXSA-N 456.878 4.255 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2CCCN21 101408704 PCDJELKRSHFNHY-PRHHBONVSA-N 489.881 4.098 0 40 JIAB COc1ccc(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 102898307 SJANZDIUTBZXRJ-PXDATVDWSA-N 462.889 4.438 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 123427895 CZWCJGAMABAMRM-GJVFHQTJSA-N 478.626 4.187 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c2ccccc12 222584930 WAKHSGFMCAWQBS-UHFFFAOYSA-N 480.517 4.411 0 40 JIAB Cc1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1NS(=O)(=O)c1ccccc1 222689606 YAQVFCKSQIAWIC-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 222957693 XUDARYSPFBXYNM-QWHCGFSZSA-N 475.394 4.043 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1 223080082 LEPFNLOKHUXTNO-CQSZACIVSA-N 453.764 4.035 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCC3)cc1C(=O)N1CCCCCC1 223189370 XEVHGAMDYKQPAA-GOSISDBHSA-N 456.608 4.240 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 223220825 FTQHKWFNPXGIOE-AREMUKBSSA-N 486.612 4.475 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223287703 OYSPCTJKXNOCFL-RTWAWAEBSA-N 470.982 4.227 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(F)cc1 223451425 ZDZSTNFOSKYPBD-DEOSSOPVSA-N 452.501 4.120 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3ccc4ccccc4c3)c2)CC1 223629704 AYXAPZXLIWGBRE-UHFFFAOYSA-N 452.576 4.069 0 40 JIAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 223751072 WCGKHNSRWIIQKT-QFIPXVFZSA-N 499.677 4.017 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1 223766426 VPSIWUMPEXUCMK-HHHXNRCGSA-N 474.601 4.413 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224018347 OPKGUJOSISZZEE-UHFFFAOYSA-N 490.984 4.432 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)s1 225792971 SEVOKYMFKFSXQQ-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1S(=O)(=O)N1CCCCCC1 225864347 JCMPOMZXGAZUKB-UHFFFAOYSA-N 456.593 4.331 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)c1 248153208 XNTOPXWHZWCKPS-XPGKHFPBSA-N 486.568 4.230 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 408562277 YQMYJXNPURUGJO-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)c1 408615401 PWNPSUKNSHSSFU-OAQYLSRUSA-N 471.557 4.234 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 408644440 FTRYHPVADAQDNV-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O 409012185 JKNNRERIBZONQG-MOSHPQCFSA-N 479.334 4.080 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccccc1C(=O)N1CCCC1 409027771 RDCAFROYRYJWHU-UHFFFAOYSA-N 498.004 4.410 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 409051573 ARVFOBRCKVVLHA-UHFFFAOYSA-N 484.549 4.140 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC 409195383 IFVRXHLKRIPPCK-XKZIYDEJSA-N 498.557 4.320 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OC(F)F 409357923 KWJIJWWJWCMNRL-APSNUPSMSA-N 470.400 4.250 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)N[C@H]2CCCC[C@H]2C)n1C 409363307 VMVFOSLTLKCQIR-IGCXYCKISA-N 484.453 4.400 0 40 JIAB O=C1NCCN(C(=O)C2CCCC2)CCOc2ccc(-c3ccncc3)cc2Cc2cccc1c2 643575752 JWCQVGGDWMKYJF-UHFFFAOYSA-N 469.585 4.480 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(N)nc3)CC2)C(=O)N1 643580309 UTPWXRCYKHWZLX-QHCPKHFHSA-N 478.637 4.223 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2cccc(C)c2)Cc2ccccc21 643581438 ROKBJLACALRXIO-UHFFFAOYSA-N 477.649 4.194 0 40 JIAB CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 627587 OALXRVZIJLPBSU-SFHVURJKSA-N 463.939 4.116 0 40 JIAB COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1104406 MZQINIWXGQUTQK-OAQYLSRUSA-N 481.350 4.445 0 40 JIAB O=C(Cc1cccs1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370864 WOYUPLJBCLZARC-UHFFFAOYSA-N 455.996 4.360 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl 1446594 FDLADPRBNUBLGR-AWEZNQCLSA-N 452.194 4.456 0 40 JIAB O=c1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C=C(c2ccccc2)N=3)coc2ccc(F)cc12 3199233 LQPGRNNXUQLOAE-MJTPSYECSA-N 480.520 4.248 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 3279401 JLBAKVJGDBQPKQ-AWEZNQCLSA-N 485.389 4.352 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Br)s1 3320674 VHKSSQVPUUEALJ-UHFFFAOYSA-N 455.333 4.189 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 3456485 XXYNCWPMIXWWHY-UHFFFAOYSA-N 476.949 4.488 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C2CCCCC2)cc1 6821020 NSSVXZUZVQSKKT-HXUWFJFHSA-N 497.665 4.356 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)c1ccc(-c2ccccc2)cc1 8624411 BQIDSGMJXRDYJV-GDJIYFAZSA-N 453.542 4.314 0 40 JIAB C[C@@H](Sc1c(Cl)cccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 8705757 QXEHDDGTXRBIGQ-CYBMUJFWSA-N 475.419 4.134 0 40 JIAB COc1ccc(N[C@@H](C)C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCC1 8720676 AYAYOZHKRWIRQV-HNNXBMFYSA-N 496.427 4.071 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 8868673 YWHQYSQWZGKJOE-SFHVURJKSA-N 486.815 4.006 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 8993335 APKKJKFFSDBRPG-YSFYHYPLSA-N 479.374 4.317 0 40 JIAB CCOc1cccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)c1 9130415 LPZHSUCTLGKFBN-HXUWFJFHSA-N 457.523 4.314 0 40 JIAB COc1ccc(CCC(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 9224865 KPCLYIUMQVELHV-SFHVURJKSA-N 450.564 4.255 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3n[nH]c(=O)c4ccccc34)ccc21 9244696 UCXRRSCRQGKCHA-OAHLLOKOSA-N 454.486 4.235 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(Cl)c4c(c3)OCCO4)C2=O)cc1 9366483 NWQKTPBJWMABKS-UHFFFAOYSA-N 494.931 4.124 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)nnc23)cc1 9496507 FVHSOEVPWIOTOC-CSODHUTKSA-N 491.617 4.075 0 40 JIAB Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1C 9565959 CNVGRHNLIRTTAW-UHFFFAOYSA-N 465.600 4.488 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)CC1 9573661 ZBIFGHCVECFMMQ-UHFFFAOYSA-N 485.997 4.340 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NCCC4=CCCCC4)nnc23)cc1 9717118 ZSOOCSTYESNBQF-UHFFFAOYSA-N 489.601 4.141 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(F)cc2)s1 9743616 CSTUXWBURWRYFY-UHFFFAOYSA-N 475.527 4.229 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cs1 9788059 IUGAPMNPYPWWMI-UHFFFAOYSA-N 480.514 4.489 0 40 JIAB COc1cc(C)c(CN2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1OC 9788906 HYEMPMFMLITSRM-UHFFFAOYSA-N 455.562 4.340 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(C)cc3c2=O)cc1 9855668 ZYBWFEKBKOHCAL-UHFFFAOYSA-N 468.509 4.471 0 40 JIAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OCC 9892683 WRPBCULDPVMFQB-UHFFFAOYSA-N 479.371 4.393 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1)Nc1cccc(F)c1 9934241 ZORYKTUWGKFACY-OAQYLSRUSA-N 453.420 4.470 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cc(C)cc3C)C2)cc1Cl 9974712 AHNULDRPSPVVQD-KRWDZBQOSA-N 450.988 4.313 0 40 JIAB COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc(OC)c(OC)c3)sc2c1 10381577 YOTCTESKYZLBME-UHFFFAOYSA-N 452.536 4.256 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)c(F)c1 10912912 OPEZBNDAOIEVKR-UHFFFAOYSA-N 467.463 4.139 0 40 JIAB COc1ccc(-n2c(S[C@H](C)C(=O)N3C[C@H](C)C[C@@H](C)C3)nnc2-c2ccncc2)cc1 11151886 OSWYBTRLURCHBB-KZNAEPCWSA-N 451.596 4.323 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1S(=O)(=O)N1CCCC1 11259777 XBSJTQMTIKBRRY-UHFFFAOYSA-N 494.617 4.271 0 40 JIAB COc1ccc(-c2cc(C(=O)NC3CCCCCC3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 11696165 PTQUMCFRQAOOAU-HXUWFJFHSA-N 496.633 4.228 0 40 JIAB O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(=O)N1CCOCC1 12293866 JGCZZNQTZCAVLQ-UHFFFAOYSA-N 469.335 4.092 0 40 JIAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2C)cc1C 12437684 PUFAKUZGLJXASW-RFBIWTDZSA-N 461.543 4.405 0 40 JIAB Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cnn2-c2ccccc2)c1 12462741 VOLLTBQXUKVWKD-UHFFFAOYSA-N 479.584 4.391 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 12603007 VJHMBAMUAGVARE-MRXNPFEDSA-N 466.588 4.101 0 40 JIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12627266 MPNFRMHRMOYTPF-OAQYLSRUSA-N 481.643 4.064 0 40 JIAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)n2n1 12687739 NWKUJMSDOTUCOF-UHFFFAOYSA-N 466.588 4.360 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1nn(-c2ccccc2)c2c1CCC2 12761379 YBAAPGVGZACGJY-UHFFFAOYSA-N 467.367 4.143 0 40 JIAB CCCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC3 12885189 IRTVSKAOJXSGFE-UHFFFAOYSA-N 487.647 4.125 0 40 JIAB Cc1nc2c(cnn2-c2ccccc2)c(=O)n1C[C@H](O)COc1ccc(Oc2ccccc2)cc1 12943975 ZHFZELRRFUXBKO-NRFANRHFSA-N 468.513 4.123 0 40 JIAB O=C(Nc1cccc(I)c1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12972430 QFKOXHLOOUWWKJ-NAVXVDNBSA-N 478.374 4.437 0 40 JIAB CN(C(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccccc1 12982942 KHYYIAZVAPISLC-UHFFFAOYSA-N 459.575 4.015 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)NCc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 12991939 LRKMSGCMVKIIJD-JTHBVZDNSA-N 488.569 4.144 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N(CC)CC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC 12998999 HEAXRVXQYZZJIW-KPKJPENVSA-N 473.957 4.206 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3sc(C)c(-c4ccccc4)c3c1=O)CC2 13128375 DNTBZRPLIOEYTO-UHFFFAOYSA-N 475.570 4.036 0 40 JIAB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)cc1OC 13567579 FKZKJBSDVMKGMJ-HNNXBMFYSA-N 463.408 4.063 0 40 JIAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13680016 ISLWJPLLCDTLKL-KRWDZBQOSA-N 455.407 4.194 0 40 JIAB CCN(c1ccc(C(=O)NCCSCc2c(Cl)cccc2Cl)cc1)S(C)(=O)=O 13682656 DSEGBSZDBUXYFY-UHFFFAOYSA-N 461.436 4.443 0 40 JIAB O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 14016134 KVPCHHSHDVVHHQ-ZDUSSCGKSA-N 451.570 4.050 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14277189 VEHNFTTXYKXGNL-UHFFFAOYSA-N 490.629 4.153 0 40 JIAB CC(C)(C)c1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(C(C)(C)C)c1O 14683341 KHFZWLOWTJEYBB-UHFFFAOYSA-N 486.678 4.453 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)O)S2)cc1 16161861 ZDUHIXCMZQIDLW-PLMLNFJUSA-N 463.353 4.075 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1-c1ccc(CO)o1 20151819 FWVJYSIEHRNRIR-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(CCN1CCOCC1)C3=O 20308534 DQKAIGYXONWJFI-XMMPIXPASA-N 460.574 4.276 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2OC)cc1 20386547 VUVNSUMJMLJMSK-RZFJZAQRSA-N 454.567 4.019 0 40 JIAB biogenic CC(C)C[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1 20486015 XVEHDFROJKQCQK-IBGZPJMESA-N 453.402 4.119 0 40 JIAB COc1cc(NC(=O)c2cnn(-c3ccc(F)cc3F)c2-n2cccc2)cc(OC)c1OC 22514571 MHVWQYVSCQOWPU-UHFFFAOYSA-N 454.433 4.219 0 40 JIAB Cc1ccc(-c2csc3nc(CN4CCN(Cc5ccc6c(c5)CCO6)CC4)[nH]c(=O)c23)s1 22798898 MZGFDGOVTAIJSD-UHFFFAOYSA-N 478.643 4.274 0 40 JIAB O=C(CCSc1ccccc1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22998601 IGKYSGAKTZZNCC-UHFFFAOYSA-N 463.575 4.422 0 40 JIAB O=C(c1cc(Br)ccc1Cl)N1CCN(Cc2nc(-c3cccs3)no2)CC1 24496763 KASYAMNLLXJOKM-UHFFFAOYSA-N 467.776 4.172 0 40 JIAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CCSC[C@@H]32)C(=O)N1c1ccc(C(F)(F)F)cc1 25185351 PJHMEWJFFJBAJX-DYESRHJHSA-N 461.465 4.293 0 40 JIAB NC(=O)N[C@@H](CC(=O)NCCc1ccc(-n2cccn2)cc1)c1cccc(Oc2ccccc2)c1 27186158 MJMXXHFMRJHUNY-VWLOTQADSA-N 469.545 4.123 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 27744892 ZMDAGWLIDURABH-FQEVSTJZSA-N 486.565 4.407 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 29757433 GAYVBWURYNUJCL-XMMPIXPASA-N 482.512 4.416 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC)cc3OCC)N(CC(=O)OC)C2=S)cc1 30725453 KUVZOCVRLMUYJQ-STZFKDTASA-N 484.574 4.030 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(OC)cc3OC)ccc2C)cc1 32518651 HLWKFEYKCGPUHF-UHFFFAOYSA-N 470.547 4.003 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cs1 32910274 SBEXMNKVEVCZNM-UHFFFAOYSA-N 492.384 4.413 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)cc1 33026227 WCWKFYNZYJZQJF-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273945 ORQXQAQEHSUKCH-UHFFFAOYSA-N 476.602 4.396 0 40 JIAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3c(C)cc(C)cc3C)n(C)c(=O)c1n2C 33287694 RNFGCMVETZKMPU-UHFFFAOYSA-N 450.564 4.090 0 40 JIAB CCOc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccccc1Cl 38200771 NADWTVMCHYVTAD-INIZCTEOSA-N 477.746 4.256 0 40 JIAB CSc1ccc(-c2noc(-c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)n2)cc1 38652323 ZPYTTZSMEMZOSX-UHFFFAOYSA-N 456.527 4.371 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1ccc(F)cc1F 38653476 JLLKRPQTCGRADF-UHFFFAOYSA-N 468.485 4.404 0 40 JIAB Cc1c(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3F)C2=O)[nH]c2c1C(=O)CC(C)(C)C2 40162035 VXFSNUBYHFDVRC-VCHYOVAHSA-N 469.538 4.084 0 40 JIAB O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 40286727 SKQHAGGNMKAHPQ-FXAWDEMLSA-N 459.333 4.070 0 40 JIAB CC(C)(C)c1ccc(-c2noc(Cn3c(=O)n(Cc4ccco4)c(=O)c4ccccc43)n2)cc1 44166681 GXIMGKHIYWTDOV-UHFFFAOYSA-N 456.502 4.200 0 40 JIAB COc1ccc(S[C@H](C)C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1OC 44904254 IHHORATXBQKYIO-MRXNPFEDSA-N 451.548 4.148 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 57281343 GKOHJYPAFXXMEQ-QFIPXVFZSA-N 470.529 4.231 0 40 JIAB C[C@H](c1nc(N)nc(N(C)C)n1)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 57289965 GMVAYHSCRHEJGZ-MRXNPFEDSA-N 462.989 4.219 0 40 JIAB CN(Cc1ccccc1N1CCCC1)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 57303676 WKUWCHZZFNOEPF-UHFFFAOYSA-N 454.574 4.172 0 40 JIAB CC(C)[C@H](NC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1)c1ccc2c(c1)OCCCO2 58267314 RWLHISORSYEBGC-QHCPKHFHSA-N 474.623 4.193 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2ccsc2c1=O 67216318 AUMBFMHLCLVIKW-UHFFFAOYSA-N 455.536 4.003 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)Nc1cc(F)ccc1F 67289297 LHKZNQBJFVIYSV-UHFFFAOYSA-N 487.260 4.245 0 40 JIAB COc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@H]2c2ccc(O)cc2)cc1 96300323 SXQOGCWHFGKXDK-RUZDIDTESA-N 459.933 4.489 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 107974606 QYKDLGYFGQQLPP-UHFFFAOYSA-N 496.395 4.447 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1OC 222808872 HHHIKXCODOKUSJ-SFHVURJKSA-N 481.980 4.028 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 223046753 WIWPMVVZRFQAHG-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1nnc(SCC)s1)S(=O)(=O)c1ccc(C)cc1 223226161 PYJCIYOZWMAKIA-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C(C)C 223388291 QZXSQKBGJBUUAN-IBGZPJMESA-N 458.624 4.405 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 223478398 NSFGAJTZRSJZPJ-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1cccc2ccccc12)S(=O)(=O)c1ccccc1 223514400 ATMOKERLUDCZKC-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223655173 UALZNUAJEUUGAA-FQEVSTJZSA-N 497.057 4.386 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 223710677 DNHDVYLXMYZUCC-UHFFFAOYSA-N 493.069 4.375 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1C 223793615 XSTCTKRSIRXFQP-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 223858034 KCPCNPUGPWMZDW-UHFFFAOYSA-N 478.586 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cccc(C)c3C)Oc3ccc(C)cc32)cc1 223947344 OMXDHJHTCDMTBP-SANMLTNESA-N 494.613 4.072 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 224143822 NIMUIBODHYZLPG-CYBMUJFWSA-N 479.813 4.305 0 40 JIAB CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2)S1(=O)=O 224573482 NSOBODJFLGUDDX-UHFFFAOYSA-N 468.962 4.074 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)N1CCCCCC1 224775629 YDXMBNIWBWSPTP-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224880378 DGLZGGDMEFGESI-UHFFFAOYSA-N 476.904 4.419 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225273222 XATPFCDMAZPVTH-HXUWFJFHSA-N 465.363 4.301 0 40 JIAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)nc1 225498751 AQMZSLWUZXQCFR-LOSJGSFVSA-N 468.586 4.187 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1F 225609454 NERJXZCJRNRPNH-RIEVBORMSA-N 493.608 4.203 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4cc(OC)ccc43)ccc21 225733566 DNTHTIRJTMDLKS-QGZVFWFLSA-N 462.593 4.062 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccc(C)c1)c1ccc(Cl)cc1 226050467 ACKULYWLKPSUCY-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 256055309 BHJSDCOHXOKJEQ-VPDPSNNJSA-N 490.606 4.123 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)CCCNc2ncccn2)n1 257249586 JIZJYTWMRJVKCD-IBGZPJMESA-N 451.962 4.115 0 40 JIAB O=C(Cc1cccc(F)c1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257255175 KGLRHVQHGBZXFI-UHFFFAOYSA-N 452.570 4.459 0 40 JIAB Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2cccc(Cn3ccnc3)c2)c1 257283570 OYWJFOSFVYXUDQ-IZZNHLLZSA-N 456.590 4.426 0 40 JIAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408561350 IEXKLQXWXQNNAZ-UHFFFAOYSA-N 476.316 4.197 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@@H](C)c5ccccc5)C4)cc3)C(=O)[C@@H]2C1 408640309 ISQCWILRAIKIJB-GONLTWLXSA-N 472.541 4.047 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Br)c(Cl)c1 408654366 GJDHLEDHEQYGBJ-NSHDSACASA-N 486.149 4.291 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408663260 MVSUOKIONKYIBN-UHFFFAOYSA-N 481.332 4.459 0 40 JIAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 408665081 TTYSJYBIRIJVRY-UHFFFAOYSA-N 470.831 4.462 0 40 JIAB CC(=O)Oc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 408832583 UTGWUCPEKHRHET-XXMKCSCWSA-N 484.602 4.306 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSC1CCCCC1)c1ccc(Oc2ccccc2)cc1 409029350 ZRRGTESDAOAYQT-UHFFFAOYSA-N 462.637 4.427 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1cccs1 409174770 UUNJULYMMCRANP-UHFFFAOYSA-N 455.875 4.250 0 40 JIAB Cc1ccc(=O)n(CCCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4)C3)cc2)c1 585281022 VJDRAULSEMVJQS-NDEPHWFRSA-N 462.590 4.032 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2noc3ccccc23)Cc2cc(F)c(F)cc21 643581556 UQOPWCPMAUVCMO-UHFFFAOYSA-N 484.547 4.146 0 40 JIAB COc1ncnc(N(C)C)c1NC(=O)N[C@](C)(CC(C)C)c1cccc(Br)c1 1623240543 LCIHUWCYASDJRX-HXUWFJFHSA-N 450.381 4.397 0 40 JIAB COc1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1OC 2087185716 CHKFCEAMXMPEPK-UHFFFAOYSA-N 472.473 4.369 0 40 JIAB CCOc1ccccc1NC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC)c1C 871241 TWMDXPBOUZLPDR-UHFFFAOYSA-N 482.514 4.475 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 875298 QPZJBZCDQXSUEJ-QFIPXVFZSA-N 453.583 4.285 0 40 JIAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccco1 923515 BWWHYFJVFWXICP-UHFFFAOYSA-N 451.527 4.079 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926481 URFDNGXJEIEAEO-UHFFFAOYSA-N 488.592 4.208 0 40 JIAB COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)cc(I)c1O 1106319 NXAGFAKZJJQHKP-UHFFFAOYSA-N 452.244 4.404 0 40 JIAB biogenic Cc1ccc(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)cc1 1334236 YOGAPMCZDRQLFR-NRFANRHFSA-N 484.604 4.189 0 40 JIAB O=C(Nc1cccc(F)c1)N1CCN(c2ncnc3c(-c4ccc(F)cc4)nsc23)CC1 1370631 UABSNNPWGNSHIQ-UHFFFAOYSA-N 452.490 4.386 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 1376396 FIAAOERRJLSVRN-HHHXNRCGSA-N 479.540 4.424 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)NCc3ccccc3)c(=O)[nH]c12 1378268 IHHIOQGBSADTHM-UHFFFAOYSA-N 455.514 4.477 0 40 JIAB CCOC(=O)[C@@H](CC(C)C)NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 2344553 WGRJOODZWQIHGV-WOHXKIKESA-N 487.394 4.314 0 40 JIAB Cn1c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)nnc1C(F)(F)F 2649695 IJAQIALWSUPNFL-UHFFFAOYSA-N 478.319 4.451 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)n2C)c1 2651253 YBMVDSCWSMDYGS-UHFFFAOYSA-N 491.539 4.377 0 40 JIAB Cc1ccc(-c2csc3nnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)n23)cc1 2679328 ZVWIYSJXLXZVAW-UHFFFAOYSA-N 469.617 4.146 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)cc1 2719984 BQCZUWBHNCKYAN-UHFFFAOYSA-N 459.980 4.274 0 40 JIAB Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)c1C 3322850 FZGLAHGMQYHJAJ-UHFFFAOYSA-N 487.405 4.340 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)c1 8844298 ZIQSINITDREYRB-UHFFFAOYSA-N 483.480 4.342 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1 8899041 ZTSPTIVNJBYXEP-UHFFFAOYSA-N 493.614 4.459 0 40 JIAB O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1N=C(c2cccs2)C[C@H]1c1ccco1 8965867 QTSCJZPKMJIHLW-INIZCTEOSA-N 470.967 4.440 0 40 JIAB CC(=O)[C@H]1[C@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9088058 CWOOILYRPZLLAA-CHQSNSNVSA-N 469.928 4.297 0 40 JIAB O=C(COC(=O)COc1ccc(C2SCCCS2)cc1)Nc1ccccc1C(=O)NC1CC1 9223359 ZWTLVCRXRPJDCZ-UHFFFAOYSA-N 486.615 4.008 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccc(OCC)cc1)S2 9239506 AHRKCRQQUHIQPA-FCHUYYIVSA-N 467.595 4.426 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2)cc1OC 9491150 DXFSEMWQRVXHRD-IBGZPJMESA-N 450.516 4.300 0 40 JIAB CCC(=O)N(c1nnc(S[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)s1)C1CC1 9533169 XLOINWOVGWBYMF-INIZCTEOSA-N 479.027 4.411 0 40 JIAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H](C)c2ccc3ccccc3c2)c1 9591683 RRDABJQBANBIEN-HNNXBMFYSA-N 491.407 4.018 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nc2ccccc21 9606468 KBOVNVIQUSWKMI-UHFFFAOYSA-N 476.484 4.013 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1 9639359 GRDNKLFWBWURCM-LJQANCHMSA-N 482.631 4.203 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c1 9728468 DQGOXOSJIYDQRI-GOSISDBHSA-N 451.914 4.121 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@H]3CCCc4ccccc43)C2=O)cc1C 9782128 JLMARLMUIMBAJI-ABYGYWHVSA-N 467.569 4.293 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nnc1N1CCOCC1 9847237 JLRAKJVSTHCDLF-SFHVURJKSA-N 477.590 4.128 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1OC 9884510 VUDGGBVAKHRBAL-ZHACJKMWSA-N 469.925 4.355 0 40 JIAB COc1cc(CNC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)cc(OC)c1OC 9888224 BJJRGCOZAXJVMT-UHFFFAOYSA-N 462.546 4.034 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 10133710 ICTUUSGHPRVFPO-HXUWFJFHSA-N 485.993 4.075 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1 10218540 UMHNBSJDRYLEHB-UHFFFAOYSA-N 455.580 4.019 0 40 JIAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cc1 10220714 IUFLLWLCVKNVDG-UHFFFAOYSA-N 472.910 4.056 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3C[C@H]2C)cc1 10327097 DLTQZPGDWDFJGA-HXUWFJFHSA-N 493.604 4.236 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 10333593 DBSZIDSZUKNXSR-UHFFFAOYSA-N 498.557 4.160 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3Sc3ccccc3)C2=O)cc1OC 11590912 MIDZXJZOBNEYAH-SANMLTNESA-N 491.569 4.261 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140546 CVXQRMKNBIOFHE-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)c1ccc2nc(-n3cccc3)sc2c1 12321425 BYODVPJQMCECEH-MRXNPFEDSA-N 457.559 4.046 0 40 JIAB CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)Cn3nc(C)c4ccccc4c3=O)ccc21 12323779 UWQDJHRLYARTST-UHFFFAOYSA-N 499.600 4.104 0 40 JIAB C[C@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 12374084 FOVYZAQSKHDWJR-AWEZNQCLSA-N 476.408 4.041 0 40 JIAB COc1cccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1OC 12427955 BFNKNSCHBVBMQH-QHCPKHFHSA-N 494.551 4.227 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2Cc2ccco2)s1 12475959 WJGFEPAYGQZIGW-UHFFFAOYSA-N 470.580 4.006 0 40 JIAB CCCN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12555438 PZKOHFJSSXANLJ-HXUWFJFHSA-N 460.600 4.066 0 40 JIAB O=C(Nc1ccc2ccccc2c1)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1Br 12567040 UYZUKTZOOPPTPN-SFHVURJKSA-N 489.391 4.312 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 12569527 MOMNRGNTKPTEGW-AWEZNQCLSA-N 460.991 4.315 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)ccc1O 12629156 HHNKSVNAYJTKGQ-QARYAGPDSA-N 484.552 4.172 0 40 JIAB C[C@@H]1c2cccn2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12732512 JFPXAUDMBUAWBS-CQSZACIVSA-N 489.947 4.164 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4ccc5[nH]c6c(c5c4)CCCC6)CC3)n2)cc1 12756701 BFGLHGRJVOQTKP-UHFFFAOYSA-N 455.562 4.363 0 40 JIAB C[C@H]1CCN(C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c2ccccc2S1 12937220 BUQJRFZRHBEPHB-ZDUSSCGKSA-N 469.426 4.231 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1)N[C@H](Cc1ccccc1)c1ccccc1 12948176 PLTUUIJQOPWPIL-CLJLJLNGSA-N 496.563 4.264 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c1 12979990 UVOUMEPSPYDKOZ-UHFFFAOYSA-N 464.547 4.461 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13031904 RPHKBFRHZLXEBQ-HHHXNRCGSA-N 498.631 4.338 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)CC1 13039606 ZITHMTWAFPZVED-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cccc(OCc2c(C)noc2C)c1 13095775 XTJNGYBAICELEP-UHFFFAOYSA-N 457.914 4.243 0 40 JIAB CCOc1cc(/C=C(\Cl)c2nc3sc(C(=O)OCCOC)c(C)c3c(=O)[nH]2)ccc1OC 13097123 HXHJWXMUOQOPOR-UVTDQMKNSA-N 478.954 4.240 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C)cc1 13117092 HNIYCULFVLGPTR-UHFFFAOYSA-N 493.614 4.459 0 40 JIAB COCCCN(S(=O)(=O)c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 13130641 QROOEXJYSVBNIT-UHFFFAOYSA-N 472.799 4.063 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495592 USEMHGRBJIPTDC-QFIPXVFZSA-N 458.522 4.211 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1)C(=O)OC 13608835 MGZJCJCFNYPALO-MPMWTEJESA-N 458.530 4.088 0 40 JIAB CCOC(=O)C1CCN(C(=O)C(=O)c2c(-c3ccc(OC)c(Cl)c3)cc3ccccn23)CC1 13609639 ADAOGQJFDJNEOQ-UHFFFAOYSA-N 468.937 4.253 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 13669816 VFIQJDNVAZEGFI-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1cc(CSc2nnc(-c3ccc(Cl)cc3)n2N)c(OC)cc1Br 14094560 PRSZSYBRJWSKGB-UHFFFAOYSA-N 455.765 4.384 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(F)cc2)cc1 14153940 HLLOHDVAGSULQN-UHFFFAOYSA-N 464.465 4.337 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nnc3ccccn23)c1 14231542 HJHXCVHEVGMSPM-NRFANRHFSA-N 495.992 4.185 0 40 JIAB COc1ccc(N(CCC(=O)NCc2ccccc2)S(=O)(=O)c2cccc(Cl)c2)cc1 14246661 MPQVSQOWWGBABY-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1 14410749 ZJXHFEQLTLLKSG-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB COc1cc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 16194769 BKGCASBKEQBNHE-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3ccccc3OC)C2)cc1 16693583 CHHAQEIIDDKUTR-HXUWFJFHSA-N 453.520 4.041 0 40 JIAB Cc1nc2sc(C(=O)OCC(=O)NCCC(c3ccccc3)c3ccccc3)c(C)c2c(=O)[nH]1 16699488 ZVJMIADIBGYCRB-UHFFFAOYSA-N 475.570 4.097 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc1Cl 16749991 PKMFPZAUAFWEMU-OAHLLOKOSA-N 460.354 4.361 0 40 JIAB CCOCCCn1c(S[C@@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2sc(C)c(C)c2c1=O 18031344 NYZJQHOJYQPGIH-DAYGRLMNSA-N 465.685 4.487 0 40 JIAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2cc1Cl 19823342 BYQFGWNMHJUZEX-IBGZPJMESA-N 499.080 4.260 0 40 JIAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 20041953 KWINLZYKGBOFLN-UHFFFAOYSA-N 479.042 4.030 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 20492927 ALPFDPAIYHKAEK-UHFFFAOYSA-N 481.549 4.171 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 20609305 BBJMXPPXSIGXGJ-CVGPFBNFSA-N 464.562 4.061 0 40 JIAB O=C(OCC(=O)N1CCSc2ccccc21)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 21328569 FOKQEAYTPAPGQP-VQTJNVASSA-N 464.587 4.064 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)oc2c1C 21782706 FKJLPBMNXPMDBE-HNNXBMFYSA-N 466.559 4.121 0 40 JIAB CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccc(Cl)cc4)c(C(F)(F)F)nn23)c1N 21790452 HFGAJIRVJDAKBQ-UHFFFAOYSA-N 464.835 4.322 0 40 JIAB COc1cc(C(=O)Nc2ccccc2C)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253349 MSNTYRGKNBWNSV-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB Oc1c([C@H](c2ccco2)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22798589 AZIRVGCBHLKGQQ-FQEVSTJZSA-N 461.547 4.257 0 40 JIAB CN1CCc2nc(NC(=O)C[C@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2C1 23607875 GRJAQLIHKCQBEP-IBGZPJMESA-N 454.983 4.284 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N(C)Cc1ccc(C)cc1C 25773780 AVPOYIGRSRNFRS-UHFFFAOYSA-N 464.587 4.336 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)cc(-c3cccs3)nc21 26213707 MKEHJMAKQOCVIQ-UHFFFAOYSA-N 477.565 4.478 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccc(Cl)s3)ccc2Cl)C[C@@H](C)O1 32502466 GAYMBKBWPKQCTP-BETUJISGSA-N 477.435 4.125 0 40 JIAB CCCOc1c(Br)cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC 32967415 MSFXIPRCAUBBSP-UHFFFAOYSA-N 469.420 4.011 0 40 JIAB Cc1cc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)c(C)o1 38620197 VEYVOKYGKCVTDC-QHCPKHFHSA-N 465.525 4.058 0 40 JIAB COCc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)cnc2c1-c1cccc(Cl)c1 38829833 IQCJNXMFJWIIGR-UHFFFAOYSA-N 490.007 4.463 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)CC2)C1 40135635 KDXGGWVUSRDKKX-WOJBJXKFSA-N 450.627 4.096 0 40 JIAB CCCCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc6c(c5)OCO6)no4)ccn3n2)cc1 44166430 BWYMALQUCHFAIY-UHFFFAOYSA-N 485.500 4.169 0 40 JIAB Cc1ccc(C(=O)CSc2nnc3c(=O)n(-c4ccc(Br)cc4)ccn23)c(C)c1 46047757 SZRJTIBUOHHPOL-UHFFFAOYSA-N 469.364 4.235 0 40 JIAB CCOc1cc(C(=O)OC)cc(NC(=O)[C@H]2CCn3c(C(=O)c4ccccc4)ccc32)c1OCC 51364502 SLTINSBHNRACKW-IBGZPJMESA-N 476.529 4.429 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 61997553 AQMMEIYJVYEMNA-RJTORSMMSA-N 459.030 4.055 0 40 JIAB COc1cc([C@@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)cc(OC)c1OC 66091485 ZZUBIROEKNZYOX-NHCUHLMSSA-N 475.549 4.438 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CC(Oc3nc4ccccc4s3)C2)cc1 90594031 MZZRHJMFKPIPSY-UHFFFAOYSA-N 479.583 4.025 0 40 JIAB O=C(N[C@@H]1CCS(=O)(=O)C1)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 96940634 CDIMAMCCZFJBDI-RBAUTDOXSA-N 450.535 4.168 0 40 JIAB C[C@H](CO)NC(=N)c1c(O)nsc1Nc1ccc(Nc2ccc(Br)cc2)cc1 101101149 YFQDMCVTQPZMAQ-LLVKDONJSA-N 462.373 4.394 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102764405 ZTEOPLWWROPHFW-TZBSWOFLSA-N 474.513 4.072 0 40 JIAB COc1ccc(CCNc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2C(=O)O)cc1OC 217611212 HRMXUQAAYFHRDU-QGZVFWFLSA-N 484.574 4.096 0 40 JIAB CCOc1ccccc1N(CC(=O)NC[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 223490178 UUKZQFAIGRTEDM-HXUWFJFHSA-N 452.576 4.201 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 223619895 MROWWUKWCYJVHM-UHFFFAOYSA-N 487.021 4.230 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223918560 ZKEJOMZGJFEZMH-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4ccc(Cl)cc4)C3)s2)cc1 224743608 DPNDYBSQCDUJMQ-SFHVURJKSA-N 491.038 4.347 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 225031634 RFTJBOHCJLQHME-HNNXBMFYSA-N 497.817 4.433 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225412953 ONUPQHBHMNFQAA-JOCHJYFZSA-N 491.426 4.479 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)COc1ccc(C)c(C)c1 225562652 QWBZCPCXXUNEER-NRFANRHFSA-N 488.650 4.003 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2)c(C)c1 226033369 NXFCORFXKPBVMD-UHFFFAOYSA-N 464.587 4.228 0 40 JIAB COC(=O)c1cc(I)c(OCc2ccc(Br)cc2)c(OC)c1 226329186 YXDSNOKWLOIRDQ-UHFFFAOYSA-N 477.092 4.428 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@H](C(=O)c3ccccc3)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]1C=C2 252346759 ABRSXJXOKZLPEM-TXKDVJNZSA-N 492.531 4.193 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CCCn3cccn3)C2)n1 257224692 FCXFXMHWKCOXGZ-LJQANCHMSA-N 452.990 4.246 0 40 JIAB Cc1cc(Nc2cc([C@H]3CCCN3C(=O)[C@@H]3CCCCN3C(=O)OC(C)(C)C)nc(C)n2)[nH]n1 257289763 QACCZMMGMRTLQX-MOPGFXCFSA-N 469.590 4.013 0 40 JIAB CCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1 260844237 IEYNHBDOWNOFPV-NTKDMRAZSA-N 474.623 4.293 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408533094 PRXWCXVZEBHWFW-UHFFFAOYSA-N 450.560 4.326 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1 408549379 YOYQBUZJEPYBOV-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)cc1 408558848 KLQIGVPOBQMFNU-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4CC)cc3)C2)cc1 408580515 RCVLBCLGCGFBGD-XMMPIXPASA-N 499.611 4.498 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3C)cc2)c1 408588334 FPIANBRCZUZOHR-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccccc2)cc1OC 408622250 BPTAJOMAOALOAS-UHFFFAOYSA-N 460.596 4.128 0 40 JIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Br)ccc3O)C(=O)O)o2)c1 408633779 PIAVRPTZWBGVAQ-PXNMLYILSA-N 479.308 4.440 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@H]21 408649733 ACPFNHDQVYLCDM-GZYYTPEQSA-N 478.932 4.000 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccc(Br)cc1 409041934 LDAXQSFXDAQXIV-VIZOYTHASA-N 496.155 4.370 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409060490 WIOHNQABLHMRIO-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 409122683 AVZLHHSTACTKSY-AWEZNQCLSA-N 465.333 4.315 0 40 JIAB CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccc(Br)cc23)C1=O 409148748 REEQLEWDRRBPPK-ZDLGFXPLSA-N 476.396 4.473 0 40 JIAB CCOc1cc(/C=C\C(N)=O)cc(I)c1OCc1ccccc1Cl 409416192 XMGXBSCDDFMFQU-FPLPWBNLSA-N 457.695 4.421 0 40 JIAB Cc1ccc(NC(=O)COc2cccc3c2OC(C)(C)C3)cc1NC(=O)CN1CCCCC1 521392262 JTGAJZFQCMQAJH-UHFFFAOYSA-N 451.567 4.150 0 40 JIAB COc1ccc(CC(=O)NCc2nnc(SCc3ccc(Cl)c(Cl)c3)n2C)cc1 633910 CKZADAXPEHMZGO-UHFFFAOYSA-N 451.379 4.282 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(Br)c1 979449 UPAWMFRYKNGMJE-UHFFFAOYSA-N 473.392 4.321 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3cc(OC)ccc3OC)c(C(=O)Nc3ccccc3)sc2n1 1320839 BTULMHUJJYRRBK-UHFFFAOYSA-N 492.557 4.230 0 40 JIAB COc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)c1 1360301 BRKCXJPSPMKTIT-OAHLLOKOSA-N 467.469 4.332 0 40 JIAB COc1cc(OC)cc(C(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)c1 1378064 MUBZUFGEGDQMJG-UHFFFAOYSA-N 478.545 4.292 0 40 JIAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O 2153994 OKOQIAFXZBJNDQ-NVQXNPDNSA-N 475.589 4.450 0 40 JIAB biogenic COc1ccc(Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(F)ccc32)cc1 2693510 UCNFREYWGXCOBQ-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB CCc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nc3ccccc3c2=O)cc1 3228401 KOXMKLLJDLFNBP-UHFFFAOYSA-N 459.571 4.365 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)s3)c2)C1 3263863 WVUXWMWHIZOQPG-ZIAGYGMSSA-N 455.985 4.108 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)Nc1ccc2c(c1)OCCO2 3311891 GEGSCFVALDUCGA-UHFFFAOYSA-N 472.906 4.221 0 40 JIAB CN(c1ccc(OCC(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 3357685 HSRLYEHCCLOQDC-UHFFFAOYSA-N 450.988 4.383 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1OC 3488254 BBRZTCIJBYQPEK-UHFFFAOYSA-N 463.442 4.321 0 40 JIAB Cc1cc(C)c(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)c(C)c1 6148023 TUJMVMWYKCCWGD-UHFFFAOYSA-N 468.623 4.244 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCC[C@H](C)C3)cc2c1 6196944 PCEXAIGTHGXQNR-GAJHUEQPSA-N 450.587 4.240 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474455 GBCUQVFSPYZHJR-ZEQKJWHPSA-N 472.589 4.498 0 40 JIAB Cc1n[nH]c(O)c1[C@H](c1ccc(OC(=O)c2ccc(Br)cc2)cc1)c1c(O)n[nH]c1C 8384218 PUQWCQRHWMEMBT-UHFFFAOYSA-N 483.322 4.323 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)n1 8612110 PXKOOSYFKKWJMG-AWEZNQCLSA-N 469.032 4.448 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)oc2c1 8612196 VYFIHDSVKOYDJP-UHFFFAOYSA-N 462.527 4.174 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3cc(F)ccc3c2=O)[C@@H](C)Cc2cccs2)cc1 8745975 TZPLZZJDABSAGA-KRWDZBQOSA-N 465.550 4.266 0 40 JIAB Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4cccc(OCC(C)C)c4)c3)nn12 8831535 IGJOYWOMRKYGCG-UHFFFAOYSA-N 466.592 4.323 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(-c2ccccc2)cc1 9047999 ALUJNWPIAJMVRR-OAQYLSRUSA-N 478.614 4.185 0 40 JIAB CC[C@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc(C)cc1C 9095872 NLSJFJBCYZCSBF-FQEVSTJZSA-N 469.586 4.053 0 40 JIAB COc1ccc(CCNC(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc(OC)cc4)nc32)cc1 9100954 ZUVONGPCNREAFZ-HXUWFJFHSA-N 465.575 4.191 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2N2CCCC2)cc1 9183549 CQPBUKNOOIVIBH-UHFFFAOYSA-N 469.538 4.488 0 40 JIAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccccc3Br)s2)CC1=O 9199275 XCQPKVGXLNBODM-ZDUSSCGKSA-N 457.353 4.382 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 9240606 AKLLQNNQSJXFRE-KCTCVGQSSA-N 459.930 4.038 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 9322760 CGAONKUIEOENLV-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB CCOC(=O)N1CCN(c2ncnc3c2oc2nc(CC(C)C)c4c(c23)CC(C)(C)OC4)CC1 9347788 HAWSTZDAEVXRMY-UHFFFAOYSA-N 467.570 4.099 0 40 JIAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1cccc2ccccc12 9368531 IWCFTYPHFCPARR-UHFFFAOYSA-N 454.596 4.353 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1cccc(Br)c1 9413521 ZHYIZTNSVIZKBS-SANMLTNESA-N 450.745 4.303 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3ccc(OC)cc3)Nc3nc(N4C(=O)c5ccccc5C4=O)nn32)cc1 9430408 SAZXBHNBGYIADY-PKTZIBPZSA-N 481.512 4.242 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)n2N)cc1 9512391 KCZKWEPCUMIWHU-JOCHJYFZSA-N 473.558 4.342 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 9536381 RELGQXLVTNUIST-HXUWFJFHSA-N 456.543 4.393 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 9594707 RXKSWFHCRCZCAC-PZJWPPBQSA-N 494.642 4.076 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3cc2OCc2c(C)noc2C)ccc1C 9712376 VKHFUIRALJVUDG-UHFFFAOYSA-N 479.558 4.492 0 40 JIAB Cc1cc(C)n2c(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)nnc2n1 9791776 CHAIOUFDHWYZMG-OAHLLOKOSA-N 454.606 4.334 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(-c4cccs4)n3C3CC3)ccc21 9812357 SZAQJGQOJNAUJL-UHFFFAOYSA-N 474.633 4.029 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9813950 KWERYQLDHYCISO-UHFFFAOYSA-N 493.633 4.027 0 40 JIAB CS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1 10336815 GNCNOJPDTYWVFD-UHFFFAOYSA-N 492.384 4.311 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 10356971 YOCUONPROFUOHR-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB CCCn1c(CNc2ccccc2Br)nc2cc(S(=O)(=O)N(C)C)ccc21 12520585 MVCKAZSWNFUXOK-UHFFFAOYSA-N 451.390 4.071 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cc3)o2)cc1 12680465 IADXBIBQFOBCHX-UHFFFAOYSA-N 482.540 4.399 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1OC 12709806 PGFIGEWBZZGQDU-HXUWFJFHSA-N 494.592 4.072 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(OC)c(Br)c(OC)c1)O[C@H](C)C2 12979038 RFRVBWUUZWTEJM-GFCCVEGCSA-N 450.329 4.118 0 40 JIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 13002269 LLIXADGAOQTSOR-FQEVSTJZSA-N 482.433 4.001 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1C)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024322 UZFGTWMTLOAHIC-RUZDIDTESA-N 473.577 4.408 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c1C 13031210 IOPWIUVQGIBCJU-MHZLTWQESA-N 484.604 4.380 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1 13114242 VYYLKKMTLMNLGP-UHFFFAOYSA-N 453.542 4.474 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc(OC)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496344 BOJZINAADWHJMW-QFIPXVFZSA-N 477.638 4.348 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499103 AJFHSPCWLIIPQN-VWLOTQADSA-N 492.599 4.316 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13681482 GTUZWUYXQFIKKZ-XMMPIXPASA-N 466.559 4.210 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccco1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686302 AXQWIQXZMWUJON-NRFANRHFSA-N 489.981 4.046 0 40 JIAB CC(C)c1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2)n1N 14406121 SRDYCGUSIIVYEK-UHFFFAOYSA-N 493.374 4.118 0 40 JIAB COc1ccc(C(=O)N[C@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 15199483 LSGYIPUSZCKTJO-YRNRMSPPSA-N 492.638 4.468 0 40 JIAB CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(OC)cc2)c(OC)c1 15316694 KXEMJWZTWLIWHD-UHFFFAOYSA-N 450.491 4.372 0 40 JIAB CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc1 15783519 KKQDSNFUCYALSJ-HXUWFJFHSA-N 450.564 4.462 0 40 JIAB O=C(N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccccc1Cl 15890131 NCZWQXNXYILCLJ-XEKQOVJPSA-N 475.203 4.047 0 40 JIAB biogenic O=C(Nc1ccc(Br)cc1Br)[C@@H]1CC(=O)N(Cc2ccccc2)C1 15940658 COJPVALZWYTQTF-CYBMUJFWSA-N 452.146 4.199 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)/C=C/c1ccc(OCc2cn3ccccc3n2)cc1 16110853 XGNYEVFKQAPKNS-SDNWHVSQSA-N 482.584 4.422 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 16636810 GRNPEBJGTCJXLQ-NRFANRHFSA-N 452.551 4.132 0 40 JIAB CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 16778668 RMSRAQRVNZFHJG-LPHOPBHVSA-N 462.637 4.469 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 16903039 BBOVCJAFAYZIMD-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1Cl 19868207 ZWDJUJTUTPOAMZ-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB CSc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930879 ZZSNXOPACRFVDO-YADARESESA-N 468.644 4.484 0 40 JIAB Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 19931318 JYWBUWTYERZFCV-DEOSSOPVSA-N 450.604 4.126 0 40 JIAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)NC[C@H]3CCCO3)sc2c1 20076583 UFVCWLOGYPDPTD-VEGGFIAOSA-N 453.589 4.336 0 40 JIAB Cc1ccc(-c2nn(CC(=O)Nc3cccc(Br)c3)c(=O)c3c2CCCC3)cc1 20095784 GMSKICPRECGIOU-UHFFFAOYSA-N 452.352 4.499 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(OC)cc1 20107494 DWUDELRVNAHMJN-QFIPXVFZSA-N 483.005 4.297 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Cl)ccc1OC(F)F 20133956 MHWOPFVPHPHPSZ-GOSISDBHSA-N 461.856 4.469 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC 20490243 YNWIJYSJNDEXLK-UHFFFAOYSA-N 454.548 4.051 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 20493355 ZYCFKUIVXLEFHQ-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB C[C@H](OC(=O)C[C@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 21119723 BMRKPVPPCIAUIJ-ZBEGNZNMSA-N 457.836 4.029 0 40 JIAB COc1ccccc1NC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 21801045 ADAUCOWHCPNMND-UHFFFAOYSA-N 464.551 4.417 0 40 JIAB Cc1cccc(-c2nnn3c2nc(O)c2ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc23)c1 21867166 ZDWLUXKIHZQLIB-UHFFFAOYSA-N 482.519 4.060 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NC2CCCCC2)cc1 22232017 CSQWNSQAUJOSHD-UHFFFAOYSA-N 450.988 4.134 0 40 JIAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 22246431 JTPISRNOZZRFPR-JOCHJYFZSA-N 489.424 4.468 0 40 JIAB COc1cc(C(=O)Nc2cccc(C)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253352 SSATUNSRQLMQLZ-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c2ccccc21 22718337 KICPTQFKZZMESV-JAIQZWGSSA-N 481.505 4.019 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)NCCOc2cccc3c2OC(C)(C)C3)cc1 24449568 RRXHOJDZPKBORM-UHFFFAOYSA-N 450.535 4.322 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)NCCCn2cnc3ccccc32)[C@@H]1c1ccccc1OC 25400332 UVUSTZWESLAJLS-RLWLMLJZSA-N 462.594 4.331 0 40 JIAB Cc1oc(-c2cccs2)nc1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 26046133 NCDVOOIVTMFDHE-UHFFFAOYSA-N 488.635 4.133 0 40 JIAB CCOc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3C)ncc2Br)cc1 27795541 ZZRZBWLIPNVDCB-UHFFFAOYSA-N 490.379 4.172 0 40 JIAB CCCN(c1ccc2sc(C(=O)N3CCOCC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209342 ZJJDPXBGEKFPTD-UHFFFAOYSA-N 458.605 4.287 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2CCN(c3ncccn3)CC2)cc1 28927911 ATRZVZCGKZNKBU-UHFFFAOYSA-N 467.957 4.082 0 40 JIAB CCCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CC=C(c2c[nH]c3cccc(C)c23)CC1 32316098 DMBBRMDKWCJJPZ-HSZRJFAPSA-N 490.629 4.390 0 40 JIAB O=C(CSC1=Nc2ccccc2[C@H]2CC=NN12)Nc1ccc(I)cc1 32957665 QJJRVMDVPMLNDF-MRXNPFEDSA-N 462.316 4.397 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)Nc1ccc(F)cc1F 33265054 LFKUUHDEAZDQDQ-UHFFFAOYSA-N 468.485 4.404 0 40 JIAB O=C(C1CCN(c2cc(Oc3ccccc3)ncn2)CC1)N1CCN(c2cccc(Cl)c2)CC1 33311921 PGAXHTROLPYMIA-UHFFFAOYSA-N 477.996 4.488 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 33429128 JCEPUNXAUBQMAW-UHFFFAOYSA-N 496.395 4.447 0 40 JIAB O=C(COc1ccc(/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1)Nc1ccc(F)cc1 33536957 YIDMCRCAFSFAHM-BKUYFWCQSA-N 475.432 4.056 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1 35806737 PICJIFBNVOJSFY-UAPGQXJBSA-N 477.564 4.318 0 40 JIAB CCCCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)s1 36357974 CLQKYXRVSLMOIY-LEWJYISDSA-N 450.564 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 36370270 MDZNWBSRMUOZDD-GBXCKJPGSA-N 455.649 4.287 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1 40717594 DWGUWNWGSOCNJL-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 44872104 AUYMPCKLCFEPCJ-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB O=C(NCc1cccs1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421078 XDFUKJMJDJWRLQ-UHFFFAOYSA-N 468.579 4.385 0 40 JIAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)c3ccccc3n12 57522622 DMEBCBPXXDZSAJ-UHFFFAOYSA-N 463.847 4.308 0 40 JIAB CCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)c1 58166121 JBLCGVACXNLYHO-TZYHBYERSA-N 468.525 4.180 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 67689786 ZFJXLVPDOVSTPX-UHFFFAOYSA-N 479.583 4.414 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Cl 102086711 NVADWSBNDSMZMX-LBYRQTAISA-N 460.961 4.251 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(OC(C)C)c1)S(C)(=O)=O 113965951 UYNVTELPDAYSQC-UHFFFAOYSA-N 453.004 4.298 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(F)cc3)cc2)cc1Cl 222734063 MGRPQONUSRIJKJ-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223265018 PYEHDDUXDUQJPO-DEOSSOPVSA-N 474.557 4.090 0 40 JIAB CCOc1ccc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 223727578 MOPLSWJEJXDEAW-UHFFFAOYSA-N 476.639 4.124 0 40 JIAB O=C(NCCOc1ccccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224028668 VIHHWRUFTVHUOO-UHFFFAOYSA-N 471.406 4.367 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224631400 QQBKYFARJSECMR-UHFFFAOYSA-N 467.031 4.379 0 40 JIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C 225423052 WCDBSHPDMPMJQI-DHIUTWEWSA-N 499.662 4.077 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 257314750 UYHRMYBGVPVPRP-FQEVSTJZSA-N 491.824 4.372 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(Br)o3)C(=O)O)n[nH]2)c1 408630697 AJCQEUACUBWSSP-JYRVWZFOSA-N 452.286 4.062 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1 408646996 JEJUEVUGISBREK-AEZRXPCCSA-N 495.362 4.287 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@@H]21 408652516 DEPJZGVRAHEFEA-ZAEZVXHUSA-N 478.932 4.000 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCC3)c(C)c2)cc1 408675128 SJXBOJDEGVFJFV-UHFFFAOYSA-N 460.596 4.412 0 40 JIAB COc1ccc(C(=O)C[C@@H](C(=O)c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408676170 AILUNOYPVQPHDO-DEOSSOPVSA-N 452.528 4.310 0 40 JIAB COc1ccc(C(=O)[C@@H](CC(=O)c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408689314 YDGJFOYHEJOGJF-XMMPIXPASA-N 452.528 4.310 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 408694940 KMJARTYWOCBZIM-UHFFFAOYSA-N 458.527 4.467 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 409025201 RMWOFTXXIAFRGV-QGZVFWFLSA-N 470.547 4.289 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(C)cc2)n1CC 409127392 JHLFBQPRQQQFLK-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB NC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 409137435 WIHWNOISOKUNOO-NVMNQCDNSA-N 470.348 4.126 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 409179296 QZPWBYQHCVDISH-GDLZYMKVSA-N 485.653 4.461 0 40 JIAB COc1ccc(C)cc1NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409241902 SREWNLDMUULZLR-UHFFFAOYSA-N 452.576 4.096 0 40 JIAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409361058 OTFUDGGDKGHUGO-UHFFFAOYSA-N 460.556 4.300 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCC(CO)CC3)cc2Cc2cccc(c2)C1 643579650 GNXJNIRZRIKVNL-UHFFFAOYSA-N 494.676 4.379 0 40 JIAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC3(Cc4nc5ccccc5[nH]4)CCCCC3)CCOCC2)o1 1547139188 LNBWXOCWVAGXMG-UHFFFAOYSA-N 493.604 4.278 0 40 JIAB biogenic CC[C@H](CNC(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1)Oc1cccc(Cl)c1 1562153335 LJQPCOPASSJRHY-RVKKMQEKSA-N 453.008 4.385 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1)[C@@H]1COc2ccccc2O1 916371 PIJNGNNUOZDUOU-DEOSSOPVSA-N 460.511 4.419 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2cccc(Cl)c2C)c(Br)c(OC)c1OC 955474 VFKOYMVEJUSULJ-UHFFFAOYSA-N 472.719 4.232 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(C(F)(F)F)c5)CC4)[C@H]3[C@@H](O)[C@@]21C 1280478 ACXRFOZINXTJCC-FICZKHPKSA-N 478.555 4.112 0 40 JIAB biogenic O=C(NCc1ccco1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 1376381 HSHFUWDMTWJFAA-SANMLTNESA-N 483.503 4.254 0 40 JIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](CSCc1ccccc1)C(=O)O 2113228 FEFWORFIBASLJE-QHCPKHFHSA-N 489.549 4.342 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC)ccc4ccccc34)c(=O)n2[C@@H]1c1ccccc1 2479178 UONGNXIYOHDWDX-OGRZUZBBSA-N 498.604 4.350 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)n1-c1ccccc1 3418483 XQKABPLFQTUAKF-UHFFFAOYSA-N 487.541 4.288 0 40 JIAB COCCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)ccc2c1=O 4791973 DCIDEMYGUYLTLW-UHFFFAOYSA-N 465.893 4.034 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)ccc2C)cc1 5941942 WMHCXPGZLVXMLT-VGOFMYFVSA-N 482.558 4.474 0 40 JIAB COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 6167210 ZAUJSRUUQOAMDF-OAHLLOKOSA-N 493.585 4.393 0 40 JIAB COc1cc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc(OC)c1 8719430 ZEEJLUALGQLAGW-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)cc(OC)c1OC 8846019 SPEDWRVBMHDMKE-QFIPXVFZSA-N 476.460 4.411 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)cc1 8850669 NYVWAELCELLEHJ-UHFFFAOYSA-N 472.567 4.461 0 40 JIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC 8917704 HAOKTXOIGZTZHY-BVESXPNFSA-N 465.546 4.341 0 40 JIAB biogenic Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccccc1C(=O)NC1CC1 9126506 QSRKVYKUPIDRFE-OUKQBFOZSA-N 496.926 4.061 0 40 JIAB O=C1CN(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c2ccccc2N1 9128632 AZUXZPOWSGGHAB-UHFFFAOYSA-N 459.527 4.208 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc5ccccc45)cc3)nn12 9142282 CAYLADNMYSYAGO-UHFFFAOYSA-N 472.599 4.373 0 40 JIAB COc1ccccc1[C@H](CNC(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O)N(C)C 9218157 FPGHVZUPWZYMNG-QFIPXVFZSA-N 490.629 4.251 0 40 JIAB COc1cc(NC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc(OC)c1 9245627 XWGIEOMZQNNSJJ-UHFFFAOYSA-N 463.577 4.133 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1OC 9260489 QXBGMGXQNFUCHZ-OUKQBFOZSA-N 485.997 4.020 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)cs1 9283662 SNJRZRFMAFBKOV-HNNXBMFYSA-N 461.634 4.488 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 9356410 DKNPXZWBGCLMQS-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2cccc(Br)c2)N1C[C@@H]1CCCO1 9408898 YVKFBPXSAREMDD-BTYIYWSLSA-N 454.324 4.269 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@H]2C)cc1 9413417 UBSQMEKXDUTLOQ-XMSQKQJNSA-N 452.551 4.118 0 40 JIAB COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 9450450 NKHRFAGPHOTXTN-UHFFFAOYSA-N 468.506 4.080 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(C(=O)OCC(=O)Nc2ccccc2)cc1OC 9510080 SJTLOBBGPBHKLR-UHFFFAOYSA-N 498.919 4.170 0 40 JIAB CC(C)[C@@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc(C(C)(C)C)cc1 9513833 YHYDYZMCMBNXNF-OAQYLSRUSA-N 494.057 4.281 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)c1 9547255 PFJAAQXCENXWDE-UHFFFAOYSA-N 479.558 4.339 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)cc1 9631236 WHALLYYIFUQLJU-UHFFFAOYSA-N 453.543 4.419 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 9661955 YLBZWVSSWFKGFE-UHFFFAOYSA-N 488.525 4.165 0 40 JIAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2ccccc2)cc1Cl 9666301 MBQNCUOJLFIJQL-UHFFFAOYSA-N 476.949 4.451 0 40 JIAB Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)c2c1nc1oc(-c3ccc(Cl)cc3)cn12 9789775 NNTMJCLDZTYQFL-UHFFFAOYSA-N 459.264 4.102 0 40 JIAB COc1ccc(/C=C/C(=O)N(C)[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N1CCCCC1 9814880 JZHCCQVUBLGYDG-INJZMFEXSA-N 468.619 4.419 0 40 JIAB CCOc1cc(CN(CC(=O)N2CCN(c3cccc(C)c3)CC2)C2CC2)ccc1OC(F)F 10056711 FBERFPIMYAJVJN-UHFFFAOYSA-N 473.564 4.308 0 40 JIAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10691884 XAUZPPQUXRWOKF-UHFFFAOYSA-N 484.405 4.132 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)[C@@H]2Cc3ccccc3S2)nc1C 10905958 VKTHDJMTHAUENX-FQEVSTJZSA-N 496.610 4.422 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SCC(=O)N4CCO[C@H](C)C4)n(C4CCCC4)c(=O)c23)C1 11394086 DVZDZRQPZNJJSY-HUUCEWRRSA-N 461.653 4.037 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)o2)c1 12172819 RELUUHFBNIAPRE-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 12483829 NBUQURKKNSMJII-XMMPIXPASA-N 491.569 4.059 0 40 JIAB CCn1c(CN[C@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12532443 HNDLAHOZGGWNJK-LJQANCHMSA-N 478.618 4.081 0 40 JIAB CCc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)N(C)C)cc1 12737731 MXFXADCTADIGRP-QFIPXVFZSA-N 478.593 4.246 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2cc(O)nc3ccccc23)c1 12779023 SKTKWEWVRYEDIF-UHFFFAOYSA-N 457.552 4.010 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12796682 AOHLEGFYJGSNQH-OAHLLOKOSA-N 477.302 4.048 0 40 JIAB CN1CCCN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2nc3ccccc3nc21 12812871 VFNUAMLADXYECA-UHFFFAOYSA-N 461.529 4.364 0 40 JIAB COCCn1c(SCC(=O)N(C)Cc2ccco2)nc2scc(-c3ccc(F)cc3)c2c1=O 12816256 GEMNDKUGUKGTHY-UHFFFAOYSA-N 487.578 4.254 0 40 JIAB Cc1ccc(-c2nc(CSc3nc4ccccc4c(=O)n3CCCCCC(N)=O)no2)cc1 12918616 FJNRNCRKYJYLGK-UHFFFAOYSA-N 463.563 4.093 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)CC)c2cccn2C)cc1 13031973 OJMZNTWTMBONLH-AREMUKBSSA-N 486.620 4.412 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2F)n1CCc1ccccc1 13141243 ZEQQPKJAZFBMET-UHFFFAOYSA-N 481.578 4.218 0 40 JIAB COc1ccc2c(C)c(CCC(=O)NC[C@@H](CC(=O)O)c3ccc(Cl)cc3)c(=O)oc2c1 13608664 VBXGRFCZQSALTR-MRXNPFEDSA-N 457.910 4.071 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCc2ccccc2Cl)cc1 13687588 AEPLJJUDGUHVQT-UHFFFAOYSA-N 486.977 4.192 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Cl)cc1 13847481 KKNQKHRSGPPLEA-UHFFFAOYSA-N 489.981 4.048 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1 15880235 XMEVQMVLCLHBJN-UHFFFAOYSA-N 498.674 4.374 0 40 JIAB Cc1c(NC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)c(=O)n(-c2ccccc2)n1C 16047500 DPPOKUWGKIRJIG-UHFFFAOYSA-N 496.980 4.420 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NS(=O)(=O)c2c(C)noc2C)c1 16097612 HQYWFCDYJRYGGE-UHFFFAOYSA-N 497.570 4.054 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19818260 VYFIHEDERFVGKD-DHIUTWEWSA-N 465.550 4.215 0 40 JIAB O=C(NCCCN1CCOCC1)c1cc(-c2cccc(Br)c2)nc2ccccc12 19898861 OPGHBCLDHNAEJD-UHFFFAOYSA-N 454.368 4.116 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19940307 VMGRQNKZRUJDBW-HHHXNRCGSA-N 476.584 4.327 0 40 JIAB O=C(Nc1ccccc1F)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(F)c(Cl)c1 20323569 VSHNPPUPKMXYCC-QYQHSDTDSA-N 489.887 4.411 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)Nc1ccc(F)cc1F 20574277 FGQAHUNMJVICJL-XMMPIXPASA-N 483.471 4.022 0 40 JIAB COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)cc1 21709593 YSRZBELPLRZJSN-REWPJTCUSA-N 467.566 4.138 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)CC1 23194742 SVQWNVQMRDVKOH-UHFFFAOYSA-N 465.597 4.135 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 23376690 CNANUOUPMYGZGX-LJQANCHMSA-N 493.677 4.034 0 40 JIAB CC1CCN([C@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c2cccs2)CC1 27574493 CIHYPZMLVQCCMO-HSZRJFAPSA-N 489.707 4.055 0 40 JIAB COc1ccc(OC)c(CN2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)c1 29986110 IZKSKYNEFPPXQS-UHFFFAOYSA-N 473.932 4.418 0 40 JIAB Cc1nc(COc2ccccc2/C=C/C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cs1 30032248 WQPONTMTPMMGRA-BQYQJAHWSA-N 452.561 4.000 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc(CN2CCCC2=O)c1 30128050 SCKQJBKGYTYFNA-UHFFFAOYSA-N 484.478 4.452 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1 30897736 UFBRNBRNPFDRQF-UHFFFAOYSA-N 454.571 4.466 0 40 JIAB COc1ccc(-c2noc(COC(=O)[C@@H]3CCCC[C@@H]3C(=O)N3CCc4ccccc43)n2)cc1OC 32559047 QCCSUIXZNDVWOH-VQTJNVASSA-N 491.544 4.193 0 40 JIAB CCc1cccc(CC)c1NC(=O)Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21 32615521 VTKJGVMMZSHGBY-UHFFFAOYSA-N 477.590 4.477 0 40 JIAB Cc1cc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)s1 32739689 WSTZQCZVEHBIMQ-CQSZACIVSA-N 485.027 4.377 0 40 JIAB O=c1cc(CSc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccn12 33026327 FFIPBFSAWYQYBK-UHFFFAOYSA-N 459.499 4.066 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@H](C(C)(C)C)CC4 33289454 FWCPOFMYFPBRJJ-OAHLLOKOSA-N 479.606 4.294 0 40 JIAB Cc1cccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 33937323 YITIWUPQXKKOQV-AOYPEHQESA-N 486.620 4.250 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)o2)cc1 35262623 CCADFNRCLRYATA-UHFFFAOYSA-N 466.969 4.019 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(Cc4ccccc4)nn3c2=O)cc1 35516257 PXGGTLWSJBXRCW-JJIBRWJFSA-N 491.576 4.151 0 40 JIAB COc1ccccc1-c1nnc(S[C@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)n1N 36213815 OIXGSFAJXWBRRC-NWDGAFQWSA-N 466.394 4.332 0 40 JIAB Cc1cccc(-c2noc(-c3sc4ncn(CC(=O)NC5CCCCC5)c(=O)c4c3C)n2)c1 49421748 KCCOSXYKPKACBX-UHFFFAOYSA-N 463.563 4.241 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)cc2c1 57584871 HGKAAADCKSKKKY-RUZDIDTESA-N 456.594 4.479 0 40 JIAB O=C1N[C@@]2(CCCN(Cc3ccccc3)C2)C(=O)N1Cc1coc(-c2ccc(Cl)cc2)n1 58266580 BKEGURDYMHCNIV-XMMPIXPASA-N 450.926 4.082 0 40 JIAB COc1ccccc1OCCNC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2 62001728 ZKNHRHSXRDIRLR-LICLKQGHSA-N 483.561 4.155 0 40 JIAB biogenic COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3cccc(Br)c3)n2)cc1OC 67208068 PHIYMRBLJMXUSO-UHFFFAOYSA-N 497.349 4.301 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1ccc(Cl)c(Cl)c1 67689514 AIDXBCQMSYYQLK-UHFFFAOYSA-N 474.369 4.413 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1cccc(C(F)(F)F)c1 67694833 DAUJUWPJMGVRGP-UHFFFAOYSA-N 477.439 4.070 0 40 JIAB COc1ccc2c(C)c(CC(=O)NCCn3ccc4ccc(Cl)cc43)c(=O)oc2c1OC 70666544 WOMRMGCXUFDXIG-UHFFFAOYSA-N 454.910 4.086 0 40 JIAB biogenic CCOc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)cc1 71768583 MVUGZQKJTXEWCA-UHFFFAOYSA-N 466.501 4.313 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(=O)NCCN1C(=O)/C=C/c1cc(Br)ccc1F 96872996 FGLHRCDBMDQHHA-OXHGWOFKSA-N 497.368 4.104 0 40 JIAB COc1ccc(C)c2s/c(=N\C(=O)c3ccccc3NS(=O)(=O)c3ccc(C)cc3)n(C)c12 100909019 KOXBWUJDZQYKHV-IZHYLOQSSA-N 481.599 4.407 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br 222476645 OXASNNQSKAFBIT-KRWDZBQOSA-N 469.379 4.453 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1 222676204 PRVCKAFEUGGJAF-IBGZPJMESA-N 480.586 4.223 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)CC1 222691661 LFGWACSMVJBRNP-INIZCTEOSA-N 478.998 4.023 0 40 JIAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 222893270 FVFBHMAIMZRIRL-UHFFFAOYSA-N 478.614 4.428 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223560489 FAJPUNZTTUIVRI-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB CC(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3cccc(Br)c3)n2)cc1 223636523 IBJCLXQRDRTJOI-UHFFFAOYSA-N 450.358 4.242 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 223723703 ONINREASHXNLHN-KRWDZBQOSA-N 467.031 4.296 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 223796830 AFVGLMCAIIKGDL-UHFFFAOYSA-N 453.004 4.205 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 223845216 IEDGKIDIZIHSSA-UHFFFAOYSA-N 452.576 4.191 0 40 JIAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)nc1 224003959 XEBAXIBMEPDKIL-BJKOFHAPSA-N 455.543 4.482 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224124119 KYUZWQRNVJBQEO-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1 224150926 QJKRRBIXWSRIHW-UHFFFAOYSA-N 451.592 4.474 0 40 JIAB Cc1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1S(=O)(=O)N1CCCCCC1 224666276 CHBJBQOAKQEFJC-UHFFFAOYSA-N 483.678 4.476 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1ccccc1C(F)(F)F 224783439 UBAYMVRDJJQFHF-UHFFFAOYSA-N 492.519 4.480 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225716956 JAROQVXFHPLFTL-HXUWFJFHSA-N 494.373 4.002 0 40 JIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1C 225743416 ZLMHPIWWFMVXMN-UHFFFAOYSA-N 468.556 4.007 0 40 JIAB O=C(CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1)Nc1ccc(OCc2ccccc2)cc1 257320090 VVILLWOHXVXGOW-SMCANUKXSA-N 499.655 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(Cl)ccc2Cl)cc1 408544584 HVLJWGUUSJZKBH-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 408623084 CSACLGAAFMMYRH-UHFFFAOYSA-N 497.592 4.496 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccccc1F 408933060 HCXWJWTUFPZGCT-DHDCSXOGSA-N 482.274 4.105 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccc(Cl)cc2)cc1 409027066 VYIMGNPCQSVAGP-UHFFFAOYSA-N 472.950 4.385 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)cc2)cc1 409155472 RHGBJWWZSHVKSV-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB O=C(N[C@@H]1CCN(Cc2ccccc2)C1=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 519439894 SJJDFSBIRZUJEE-FXWJCSGXSA-N 485.628 4.050 0 40 JIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCn4cccn4)c3)C2)c1 585274325 VVIKZVNLVKTAEJ-RUZDIDTESA-N 455.986 4.330 0 40 JIAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1 643570848 TWHIMARCLQYWFP-UHFFFAOYSA-N 450.579 4.375 0 40 JIAB CNC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N([C@@H](C)C34CC5CC(CC(C5)C3)C4)C2)cc1Cl 1565525052 ZAWAYPDJXPYHHS-LUAFBFHPSA-N 458.002 4.092 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 665965 HEWWILULYAXNGO-NRFANRHFSA-N 471.557 4.395 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc(Br)cc4)cc3n2)cc1 678066 DFEVIWIPQKAOHI-UHFFFAOYSA-N 482.363 4.318 0 40 JIAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 2263868 MOOQSNIELUPSLW-UHFFFAOYSA-N 466.494 4.490 0 40 JIAB O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 2434206 RRLJNUXGCNKSCN-ZCNNSNEGSA-N 460.361 4.274 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)NCC(C)(C)CNC(=O)COc1ccc(Cl)cc1C 2749129 YYHGLECXOKICEH-UHFFFAOYSA-N 467.393 4.327 0 40 JIAB O=C(NC1CCCC1)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1 2973653 NNWKYXTWLRKDLR-UHFFFAOYSA-N 458.381 4.168 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(Sc3ncnc4sccc34)nnc12 3440093 QQSHOLGUYIMNHQ-UHFFFAOYSA-N 472.555 4.257 0 40 JIAB C[C@@H](O)Cn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nc2ccccc2c1=O 3443376 VTWDOYPQZGKELF-QGZVFWFLSA-N 461.543 4.300 0 40 JIAB CCCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3S[C@H](CC)C(=O)N32)cc1 3637574 HDMZMMMEVWQQCS-CTNGQTDRSA-N 460.596 4.484 0 40 JIAB O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8755348 CMLNNOQQIDKATL-UHFFFAOYSA-N 485.418 4.055 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(-c2cn3ccsc3n2)cc1 8862163 WRFMIZBAKYUSJX-UHFFFAOYSA-N 480.615 4.419 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1 8965984 HJJJOGOZYYFASU-UHFFFAOYSA-N 465.557 4.484 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3cc(Cl)ccc3OC)c3nc(C)ccc3c2=O)c1 9268217 HETVVNRGMPUYSZ-UHFFFAOYSA-N 491.931 4.245 0 40 JIAB COc1cc(OC)c(NC(=O)c2nnn(-c3ccc(Br)cc3)c2C)cc1Cl 9290533 YZGIYBFVOXRTLC-UHFFFAOYSA-N 451.708 4.261 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)sc1C 9303454 BQNIYTAKYLUVCT-LLVKDONJSA-N 499.449 4.496 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)c(OC)c1 9365097 BUILFUTXOPRPKA-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1 9368976 OUUJTMOQFVHMTJ-UHFFFAOYSA-N 476.533 4.320 0 40 JIAB CCOc1cc(C(=O)NCCc2cc3cc(C)c(C)cc3[nH]c2=O)cc(OCC)c1OCC 9428131 SFWXSVKTSDSRJG-UHFFFAOYSA-N 452.551 4.314 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3C)cc2)cc1 9491446 CGXFHPDRGAMTEF-UHFFFAOYSA-N 488.573 4.353 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)Nc1ccccc1C(=O)NC1CC1 9499418 WULBUSIHXDAGAJ-UHFFFAOYSA-N 472.574 4.384 0 40 JIAB COc1cccc(NC(=O)Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)c1 9526188 AKCHSZFHUKOTLR-OAHLLOKOSA-N 494.602 4.033 0 40 JIAB CCOc1cc(C(=O)CCC(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)ccc1O 9561770 LUWSDXUNLONGKN-UHFFFAOYSA-N 453.463 4.250 0 40 JIAB C[C@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc(-n2cncn2)cc1 9575449 DZODPSXFOWQAKE-SFHVURJKSA-N 459.575 4.323 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1 9580054 ZACYLOUULJTNGX-NDEPHWFRSA-N 469.541 4.330 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1cccc(F)c1 9584471 UUNPUFUAUZDUAH-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCN(C(=O)c4cccs4)CC3)o2)cc1 9727695 HBIJTMLYZWIDTM-UHFFFAOYSA-N 470.620 4.172 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CSc3nnnn3C(C)C)sc3c2CCCC3)cc1 9752402 QUBUPNZSOGOFLE-UHFFFAOYSA-N 486.623 4.186 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)[C@H](C)Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9953752 KJTMUWZCCDCEJR-IBGZPJMESA-N 470.529 4.143 0 40 JIAB Cc1cc2nc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2cc1C 10252958 BSYDTXCJHPXYSI-UHFFFAOYSA-N 465.600 4.488 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(S[C@@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)n2c1 11181185 JEYVKMNPMXTSDP-SCUMNGBJSA-N 476.668 4.026 0 40 JIAB COc1c(C)c(C)c(OC)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC[C@H]2C)c1C 12372109 PQSAVMTWXXWLEH-OAHLLOKOSA-N 460.596 4.444 0 40 JIAB COc1cccc([C@@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)c1OC 12878196 WYGHZCYVLLKEDX-MMTVBGGISA-N 475.589 4.263 0 40 JIAB biogenic O=c1c2ccccc2nc(SCc2cc(=O)n3cc(Br)ccc3n2)n1Cc1ccco1 13070919 MVXPUQAKBIMCFS-UHFFFAOYSA-N 495.358 4.101 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)sc(-c2ccccc2)c1C 13112898 ZKTADCVFSCYJOF-UHFFFAOYSA-N 491.613 4.297 0 40 JIAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)C1=O 13115613 SMYNLHCOCSWKKH-RUZDIDTESA-N 460.559 4.095 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2cccs2)o1 13506004 IVPHOHVTXMVUPR-DEOSSOPVSA-N 479.602 4.208 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1 13583779 KPTLMJCBGMBPIM-UHFFFAOYSA-N 463.559 4.347 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(F)cc1F 13955933 BVPLCOFEQSGUTR-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1 14792631 QNPNFFVLRPRHEU-REWPJTCUSA-N 455.558 4.207 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 16033572 FCDFZRXBNBSXOS-CBPXPLCBSA-N 489.325 4.440 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1C(=O)O)c1cccc(Br)c1 16386154 GESMXGDKIHUDJE-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 16506502 JNKXIBLZLQQJHT-UHFFFAOYSA-N 469.632 4.465 0 40 JIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16575332 RGMDCSCTQLQYIP-UHFFFAOYSA-N 451.342 4.309 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C1CCCCC1 19526630 DZEZURJHRNOTLF-VWLOTQADSA-N 486.576 4.360 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)Nc1cc(C)c(O)c(C(=O)O)c1 20141299 MKXYMLOICAUNDP-UHFFFAOYSA-N 459.090 4.185 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCc2cccnc2)cc1 20239720 IZDZAGZFKGIIGX-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB Cn1c(SCc2nnc(-c3ccc(Br)o3)o2)nnc1[C@H]1COc2ccccc2O1 21179869 NTHONXJSDWXHKY-CYBMUJFWSA-N 476.312 4.025 0 40 JIAB O=C(Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1)c1ccc(Br)cc1 21632660 DLKJHPNDLUIGSG-UHFFFAOYSA-N 484.331 4.128 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231166 HRZFTISHFIZGAT-UHFFFAOYSA-N 454.548 4.069 0 40 JIAB COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(N(C)S(C)(=O)=O)cc1OC 22251314 ZJZBRBCQVDXJSM-UHFFFAOYSA-N 466.865 4.024 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cc(Cl)ccc4Cl)CC3)n2)cc1 22604139 XLWOHUGTIHMCEG-RUDMXATFSA-N 473.360 4.410 0 40 JIAB COc1cc2c(cc1OC)CN([C@@H]1CC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C1=O)CC2 22609400 CKIHARIZEMGVHQ-QGZVFWFLSA-N 468.859 4.066 0 40 JIAB COc1ccc(Nc2nc(COC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)cs2)cc1 23866969 WUJNNTFCBVEDMQ-OYLFLEFRSA-N 486.594 4.075 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@H](CCSC)NC(=O)c1ccccc1Cl)N1CCCC1 23980732 FJCKIFJIDGQLSF-VXKWHMMOSA-N 490.069 4.153 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(CSc3nccn3C)o2)c1 24756837 GQNHOSJNQPVZGN-UHFFFAOYSA-N 498.586 4.367 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1 27095217 SXPZVWABDXXGQX-OCEWKHMESA-N 468.553 4.466 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)no2)cc1 27662849 UVVVOJKCONJHNW-MRXNPFEDSA-N 451.548 4.361 0 40 JIAB Cc1cccc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1C 28231674 UEKDZRLUSGKPGH-SJORKVTESA-N 453.963 4.079 0 40 JIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1 30754905 SMLMEJYBRJFHEX-QHCPKHFHSA-N 474.623 4.396 0 40 JIAB Cc1cc(I)cnc1NC(=S)NC(=O)c1cc(Cl)ccc1Cl 32125253 ODFKUPIRIPLLNS-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c(OC)c1 32744735 WRIMUWFISOODHI-QFIPXVFZSA-N 458.505 4.198 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1O[C@@H](C)CC 33447130 KTUJTFMMKWOYKU-NWRYFCBHSA-N 476.913 4.389 0 40 JIAB C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 40012062 LFHZOBRKLHUTQV-MBSDFSHPSA-N 452.986 4.122 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCC[C@@H](NC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)c2cc1C 40149636 OZXFILOLKOWSRY-IFMALSPDSA-N 497.636 4.138 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3[nH]c([C@H]4CCCO4)nc3c2)c1 48344059 LEZYDHBESJXFIY-HXUWFJFHSA-N 476.986 4.351 0 40 JIAB C[C@H](NCC(=O)NCCNC(=O)CN[C@H](C)c1ccc2ccccc2c1)c1ccc2ccccc2c1 49580925 LDMQBBSAWPBPGP-SZPZYZBQSA-N 482.628 4.227 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cccc(C)c2OC)c1 57222832 QKXNBGCIPBOBCP-UHFFFAOYSA-N 473.573 4.365 0 40 JIAB COc1ccc([C@@H]2CCCN2CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c(OC)c1 58169708 GZZSEMYSXLOICY-DEOSSOPVSA-N 471.557 4.294 0 40 JIAB CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(=O)N[C@@H]1c1ccccc1 71195261 AAQWNQSAOXDVRJ-GOSISDBHSA-N 473.323 4.100 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2-c2ccccc2)cc1 72191499 BEKUENRVSJKYQW-UHFFFAOYSA-N 474.542 4.296 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(F)cc2)[C@@H](c2cccs2)C1 72314462 RVTPMNCYVIYWSA-HXUWFJFHSA-N 493.607 4.189 0 40 JIAB COc1cc([C@@H](CC(=O)NCc2ccco2)c2c[nH]c3cccc(OC)c23)cc2c1OCCO2 85879911 MJEXGPGNOOMBRR-GOSISDBHSA-N 462.502 4.388 0 40 JIAB biogenic Cc1cc(C)c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c(C)c1 89568873 UDGGSSJJEUJUHW-UHFFFAOYSA-N 469.028 4.017 0 40 JIAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 100901922 BKHDLVDPPNPVOY-SEXCTNISSA-N 466.609 4.176 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 111880540 MERXEDWKIIDJFD-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CCc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1 138950897 RERVLTJOIFFKPF-UHFFFAOYSA-N 454.523 4.105 0 40 JIAB O[C@@H](CN(Cc1ccccc1)C[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@H]1CCc2cc(F)ccc2O1 141848431 STEPXTPIBUXRLE-WAWARTBOSA-N 495.566 4.276 0 40 JIAB in-vitro COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@@H]32)cc1 169678311 QSLWCGBKRYOZIA-MIDILNBFSA-N 490.606 4.123 0 40 JIAB COc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c3ccccc3n2)cc1 208216418 GSYMHQJVPSUSRA-AZUAARDMSA-N 451.526 4.332 0 40 JIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 216457792 MJYRALAYSLSLSN-QFIPXVFZSA-N 460.596 4.283 0 40 JIAB C[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 222674955 JHRPPLMJSQSSAZ-KRWDZBQOSA-N 486.977 4.184 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 222782717 JJMXVCIRXVKYEH-QGZVFWFLSA-N 480.999 4.050 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 223715738 FZUDHEGKJITWDG-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224048171 AQSWLMGQCLFIQD-IBGZPJMESA-N 470.635 4.413 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 224061173 LWGPHPBLAUALRI-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 224700036 QXYWXEUEVZOSHK-GOSISDBHSA-N 454.542 4.006 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225180990 WQPXMLWBGKHWHC-UHFFFAOYSA-N 457.371 4.216 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225196278 GCLPUKWDDPJKRP-SJORKVTESA-N 462.974 4.068 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CSCc1ccc(Br)cc1 225381072 KCWUXPFXDNDHLV-CQSZACIVSA-N 469.832 4.499 0 40 JIAB Cc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225528936 UEQVBWWKGSWZOJ-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 225626909 IIMPEIOQONESHR-IBGZPJMESA-N 452.576 4.330 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1 225846769 FJXSJNQRGQGMSQ-SFHVURJKSA-N 450.560 4.246 0 40 JIAB COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 225907242 QABCKDIPWGMUAM-IIBYNOLFSA-N 463.361 4.173 0 40 JIAB COc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCCCC2)n1 225984771 BATABNGZAJPGOI-UHFFFAOYSA-N 476.046 4.164 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccccc2)cc1Cl 226051012 QCAUDSVVZGVQDS-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1-c1ccc(C(=O)O)o1 226352822 JLYCSEBODYRLNV-UHFFFAOYSA-N 452.282 4.217 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]1CCCC(=O)N2 257256261 KKSIUIOEVVNTOH-DPLHUUCSSA-N 459.512 4.388 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCN(C)CC3)CCCN(Cc3ccc(F)cn3)C2)ccc1Cl 257325784 WUKYKMCHGXTUMD-SANMLTNESA-N 489.035 4.008 0 40 JIAB CC(=O)O[C@@H]1CC[C@](C)(O)[C@H](CC[C@@](C)(O)CCOc2ccc3ccc(=O)oc3c2)C1(C)C 257638193 YACCLBYDBDVLGC-QMWXCIFZSA-N 460.567 4.212 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(OC)c1 260801622 IKLBQPVKAXREEU-PXNSSMCTSA-N 481.014 4.025 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 408559680 AXHRVWSGJQISLA-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 408629599 DZWROMQLXOMDIV-UHFFFAOYSA-N 489.331 4.058 0 40 JIAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1 408636157 MBVBTIWXXLGUDO-UHFFFAOYSA-N 490.965 4.075 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408642848 FIWWPKXLMBQRIT-AQKFKSFVSA-N 450.922 4.086 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)cc3)CC2=O)cc1Cl 408646747 WFHRCYWBSMTYTB-YSWUJHBYSA-N 492.959 4.142 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 408659718 MSMZRTUMSZWHJW-SFHVURJKSA-N 486.952 4.222 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1 408662811 POXJTCRCNCBVEM-WJNSRDFLSA-N 474.557 4.142 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1ccc(Cl)cc1 409027086 XVVYBQMCMOAFAG-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 409055789 QCINMAACUMBHNK-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB O=C(Cn1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)Nc1ccccc1 409221201 MMYAHZAAPXOVNW-HZHRSRAPSA-N 450.498 4.373 0 40 JIAB O=C(O[C@H]1C(=O)N(c2cccc3ccccc23)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409278664 DPOVMCYZAYFKLW-DNQXCXABSA-N 465.461 4.164 0 40 JIAB CCC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409320549 DGNOIMJNCNYIMM-QGZVFWFLSA-N 467.429 4.253 0 40 JIAB CCn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)cs1 409362355 UIAAPENSZKYCRU-UHFFFAOYSA-N 485.422 4.282 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NC1CC1 409367313 RHTBEABURPYFES-UHFFFAOYSA-N 492.222 4.225 0 40 JIAB COC(=O)C[C@@H](c1cccc(F)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524729467 VGPARQFWSCQXHZ-HFJWLAOPSA-N 481.476 4.163 0 40 JIAB biogenic Cc1cc(C)n(-c2cccc(NC(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)c2)n1 589718092 ACSGRFYCNQDELC-GOSISDBHSA-N 487.560 4.335 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3cccc(F)c3)CCO2)C1=O 643556026 HYLFBWIBTKTQHK-GDLZYMKVSA-N 496.623 4.400 0 40 JIAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2cc1C 879068 OBTHDJBSCLRYBC-JOCHJYFZSA-N 453.583 4.340 0 40 JIAB CCn1cc(CNC(=O)CCSc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2)c(C)n1 920538 UDQODVHPJDKBGT-UHFFFAOYSA-N 479.528 4.494 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CC1 1333571 FZWLFOCNNWUURX-DEOSSOPVSA-N 461.472 4.081 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)CCCCCNS(=O)(=O)c3ccc(C)cc3)ccc12 2091760 IQRATXKRRUWGGU-UHFFFAOYSA-N 471.575 4.498 0 40 JIAB biogenic COc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc5ccccc45)c(=O)n32)cc1 2279102 KYXHEVJVGAUREB-SJJVXOANSA-N 498.604 4.349 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 2660110 XDZQZSHVNBWLBM-UHFFFAOYSA-N 460.905 4.463 0 40 JIAB Cc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2sccc2C(N)=O)c(C)c1 3345636 SEUROUAMXFBHAC-UHFFFAOYSA-N 477.615 4.366 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 3347652 LOBBGOGEIZPERW-DZGCQCFKSA-N 458.565 4.034 0 40 JIAB CCOC(CCNC(=O)CCCCn1c(=S)[nH]c2c(sc3ccccc32)c1=O)OCC 4793223 LYEIZGONSNYVMG-UHFFFAOYSA-N 463.625 4.349 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccccc4)n3)CO[C@H]12 5434050 YOKKCZHRYTYMQW-DOIPELPJSA-N 486.450 4.358 0 40 JIAB biogenic,in-vitro O=C(CCC1CCCCC1)Nc1cccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 8705784 HJADSYSVAKDGQZ-UHFFFAOYSA-N 483.634 4.132 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1Cc2ccccc2C[C@H]1C(N)=O 8708363 JNBVAWVLANGRLJ-OXVFXORMSA-N 492.579 4.059 0 40 JIAB O=C(c1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 8869757 ZZKVUJIFIQRETL-FQEVSTJZSA-N 458.377 4.432 0 40 JIAB CN(CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)Cc1nc2ccccc2s1 8881099 BXKKTPJHUDRWME-UHFFFAOYSA-N 480.615 4.192 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccco1 8901627 KFDLPRDCNCQNDR-QGZVFWFLSA-N 450.549 4.095 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C(N)=O)n2C2CCCCC2)cc1 8935937 BDDVDLSILBXFRT-UHFFFAOYSA-N 471.608 4.350 0 40 JIAB O=C(C[C@]1(O)C(=O)N(CCOc2ccccc2)c2ccccc21)c1ccc(Br)s1 8991461 OCMOVKLCSSGCRU-JOCHJYFZSA-N 472.360 4.397 0 40 JIAB O=C(N[C@@H](Cc1ncc[nH]1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9112707 IXOVMNAZBCOMNK-NRFANRHFSA-N 487.025 4.342 0 40 JIAB COc1ccc(OCC(=O)N(Cc2nc(-c3ccc(OC)cc3)no2)C2CCCCC2)cc1 9194001 RSHVLWCTTHEFJB-UHFFFAOYSA-N 451.523 4.494 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1 9264058 LBZYMTAOPPVKKW-UHFFFAOYSA-N 470.352 4.212 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 9284590 LFPMCBGOQFAURG-JOCHJYFZSA-N 471.586 4.046 0 40 JIAB COc1ccc(Nc2nc(C)nc3scc(-c4ccccc4)c23)cc1S(=O)(=O)N1CCOCC1 9375904 CWOSGTBJFFMZAP-UHFFFAOYSA-N 496.614 4.440 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 9412554 MCLXAZIGWYMGKJ-SFHVURJKSA-N 458.515 4.081 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCOCC3)cc21 9436034 ZOSXRVPTGPHUGD-UHFFFAOYSA-N 478.973 4.264 0 40 JIAB O=C(CSc1nnc(Nc2ccc(F)cc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9448827 QWFYZWSGLOSVRS-UHFFFAOYSA-N 478.596 4.180 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)CC1 9539628 BDRHAYQXBURBOL-UHFFFAOYSA-N 486.544 4.106 0 40 JIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)c1 9601543 URPAVUFXRUATQQ-UHFFFAOYSA-N 478.347 4.073 0 40 JIAB COCCCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 9669493 BKFNXUSVTJSYQK-AWEZNQCLSA-N 474.970 4.483 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1 9717151 HSBZTIWRTSLZRC-SFHVURJKSA-N 498.674 4.167 0 40 JIAB Cc1cccc2c1N(CC(=O)Nc1ccccc1F)C(=O)[C@@]21SCC(=O)N1c1ccc(F)cc1 9753150 FUIYSIVBVYKORX-VWLOTQADSA-N 479.508 4.191 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1C[C@@H]1CCCO1 9864323 MFJBZKMUELUZPW-CUNXSJBXSA-N 459.546 4.087 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(Br)cc(C)c2OC)ccc1N1CCOCC1 9892710 NZBCNELDIPONHI-UHFFFAOYSA-N 477.355 4.032 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CNC(=O)c1ccc2ccccc2c1 9910522 HCACBYWJHCWHQG-UHFFFAOYSA-N 483.524 4.478 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc1 9934285 JPDYAZSMFNLHDD-OAQYLSRUSA-N 477.542 4.209 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(Cl)c2)cc1 9974149 FIUSSOCZKATDJS-YADHBBJMSA-N 495.915 4.431 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N(Cc2ccccc2)Cc2ccccc2)CC1 10323817 ZKURJVWOLYRAJF-UHFFFAOYSA-N 496.604 4.464 0 40 JIAB CC(=O)N(c1nc(COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cs1)c1ccccc1F 11137743 IWKVXASMNFCEPR-UHFFFAOYSA-N 484.505 4.444 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)o2)c(C)c1 11665581 USIPQNHVRXZFBX-IRXDYDNUSA-N 468.579 4.272 0 40 JIAB COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)COc3ccccc3OC)n2)cc1OC 12442279 IMDVUXJLRJWRIU-UHFFFAOYSA-N 480.546 4.348 0 40 JIAB CC(C)(C)CC(=O)N[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCc1cccnc1 12490972 ONRFGZLBJWWKEI-YDNHHRFVSA-N 457.659 4.366 0 40 JIAB biogenic,in-vitro COc1ccccc1-n1cnnc1SCC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12557428 GZQVVXIBUNZHIH-INIZCTEOSA-N 465.604 4.384 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 12709852 KDARYAOPZAQNNU-NRFANRHFSA-N 494.592 4.072 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(C)cc1 12889178 NCPMCRIFFOPTDA-PEGZGNFISA-N 479.646 4.191 0 40 JIAB biogenic O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 13006838 KBVNBUZTRMGYSC-DEOSSOPVSA-N 472.614 4.463 0 40 JIAB COCCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1cccc(C)c1 13013612 NNKHFWALWJUDNX-XMMPIXPASA-N 496.633 4.277 0 40 JIAB S=c1n(CN2CCN(c3ncccn3)CC2)nc(-c2ccccc2)n1-c1ccc(Cl)cc1 13072870 BQTJIAGCULSBIB-UHFFFAOYSA-N 463.998 4.293 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1C 13097250 FZKGCPWUVXQBIX-UHFFFAOYSA-N 483.565 4.208 0 40 JIAB COc1ccc(-c2ocnc2C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1OC 13565444 OSFFAMMZSVNGLT-UHFFFAOYSA-N 457.530 4.470 0 40 JIAB CCN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1cc(F)ccc1OC 13581241 YNOMEAFMSFQXTD-UHFFFAOYSA-N 470.566 4.074 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 13583767 LDDDXEZBQMONIW-UHFFFAOYSA-N 450.560 4.075 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2cc(Br)ccc21)c1ccccc1 13634468 NORMXIBSZDAREY-UHFFFAOYSA-N 469.722 4.451 0 40 JIAB O=C(Nc1ccccc1Br)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680114 ULUGZWVZSXGRSG-OAQYLSRUSA-N 487.375 4.185 0 40 JIAB C[C@H](NCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)c1ccc(S(C)(=O)=O)cc1 14116459 LVSOFSPXYZTEFJ-KXBFYZLASA-N 473.645 4.242 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)/C=C/c3cc(Br)ccc3OC)cc2)CC1 14273434 UBHKYZVYVRQVAA-NYYWCZLTSA-N 472.383 4.168 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 15539755 KKYWVKRZDWIBHC-FQEVSTJZSA-N 491.009 4.263 0 40 JIAB Cc1csc2nc(COC(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)cc(=O)n12 15772065 SSEAOPWWEBIUPS-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB O=c1oc2ccccc2c(NC2CCCCC2)c1NS(=O)(=O)c1cccc2nsnc12 15862878 OUGSVOUKQUPGOS-UHFFFAOYSA-N 456.549 4.343 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc2c(c1)OCO2 15891938 FNOUCKJNLWPBLT-UHFFFAOYSA-N 475.320 4.231 0 40 JIAB COc1cc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 16194768 YNZBABQLTPIMEQ-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(F)cc4)cc23)cc1 16841434 UNRVPXVCEUSHDK-UHFFFAOYSA-N 450.495 4.443 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)c1 16902702 FSIXFDIGLAWQAQ-CTNGQTDRSA-N 457.530 4.005 0 40 JIAB CCSc1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 20043206 ZTHPECFFQLLVAA-UHFFFAOYSA-N 484.599 4.404 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 20451183 AOPFPJWUBCYFBH-UHFFFAOYSA-N 482.602 4.384 0 40 JIAB Cc1ccc(-c2csc3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c(=O)n23)cc1 20768256 ZRNLMSROVYQIOM-UHFFFAOYSA-N 458.587 4.311 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)c(OC)c1 21123685 VFBDJUDKMIXYSN-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccccc2-n2ccnc2)ccc1C 22518944 JVHXWTAQMRQVJH-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCC4(CC3)OCCO4)c2c1 22573855 DTJKEJZUXMZZMJ-UHFFFAOYSA-N 468.575 4.036 0 40 JIAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 24608481 ISZXAXUHDMUTIA-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB O=S(=O)(NC1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1)c1cccs1 30676420 MAXUTOHXYCLYGB-UHFFFAOYSA-N 450.589 4.306 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2cccnc2SCc2c(C)noc2C)c1 32738433 COAVUBCVKVTLEQ-UHFFFAOYSA-N 474.608 4.309 0 40 JIAB O=C1NC2(CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)N=C1c1cccc(Cl)c1 33267541 GTNAYMVJCFYWHI-UHFFFAOYSA-N 450.848 4.302 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@H]2C1=O 35855265 APXNAVZKLNVVHV-NARGUJOISA-N 470.356 4.041 0 40 JIAB CCn1cc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3s2)c(C(=O)NC2CCCCC2)n1 36613106 QTYHRSRLUZRQLN-UHFFFAOYSA-N 468.505 4.185 0 40 JIAB CCOc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)c1 38487281 AMKLIVOCLMBZEC-UHFFFAOYSA-N 468.513 4.266 0 40 JIAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(N)c1Cl 39561201 QQOCROYKNLRDFD-UHFFFAOYSA-N 455.100 4.232 0 40 JIAB CCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(Br)c1OCC 62715254 VXKZHHYHOVENCO-ZGKFYVQTSA-N 462.340 4.072 0 40 JIAB CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1 65500386 SHAIKTNXPSBXRS-UHFFFAOYSA-N 454.596 4.453 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1CCO 67300496 YSJYWGBPHMDJOU-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB CCc1ccc(C(=O)COC(=O)c2cc(CN3C(=O)c4ccccc4C3=O)c(OC)c(OC)c2)cc1 89284718 GHUICMZFLODXAT-UHFFFAOYSA-N 487.508 4.102 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114845 FNSJFCRPHHXGHA-MRXNPFEDSA-N 462.454 4.280 0 40 JIAB biogenic CC(C)[C@@H](NC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O)c1ccc2c(c1)OCCCO2 96883536 YNJDKASPONOZSY-PRWBYUBPSA-N 472.588 4.459 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103462205 APKKJKFFSDBRPG-GXRSIYKFSA-N 479.374 4.317 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)nc2C1 107901387 PWHLSTCYLSQDSJ-UHFFFAOYSA-N 459.527 4.347 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1OC 113935874 WUXIQJAUAQRJPR-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 197764143 ARIZWRHLYZIAML-OAQYLSRUSA-N 495.605 4.163 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2c3ccccc3C[C@@H]2C)C1 222607476 AKLJPFVZPIBVHZ-FUHWJXTLSA-N 462.999 4.117 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@@H](Cc2ccccc2)C(=O)NC)cc1 222873956 OYUAHCKCUSBBFD-SANMLTNESA-N 460.574 4.023 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCc2ccc(Cl)cc2)cc1 223000620 PAERHFIJYIULHA-IBGZPJMESA-N 466.965 4.461 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 223352020 ZLEZWWJWKYJHNQ-LJQANCHMSA-N 450.988 4.159 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223481360 FBCBGVDGMYGBNR-DNQXCXABSA-N 469.570 4.227 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)(C)C)cc1C(=O)N1CCC(C)CC1 223700592 WIKGVNTXHXUWRC-UHFFFAOYSA-N 488.650 4.222 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 223751635 RZGXTRTXBZLWPJ-UHFFFAOYSA-N 470.566 4.340 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223987588 KJGBSWBUQWUPJZ-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224756564 SJAJQFIOKWBVGL-QGZVFWFLSA-N 473.411 4.476 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)s1 224778180 KOQHROGYRRXWDD-UHFFFAOYSA-N 492.648 4.273 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225568251 GXYJCWAISOPJCQ-RMUDUWAUSA-N 489.645 4.372 0 40 JIAB CC(C)(O)[C@H]1CC[C@](C)([C@@H]2[C@@H](O)C[C@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 253476169 WENNXORDXYGDTP-XKEQCXLZSA-N 490.725 4.437 0 40 JIAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3ccccn3)c2)cc1 257322388 WFTWRYFIIXYPFU-SANMLTNESA-N 458.562 4.056 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c(C)c1 408572999 BBMYEGZPXFYXOM-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 408657456 UGOCZTWMEHWOSH-BEBXHMOKSA-N 488.971 4.330 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408661120 OFEUUGWVPNNFAG-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408666629 OFDOXSUVOIVJFS-UHFFFAOYSA-N 454.523 4.105 0 40 JIAB Cc1cc(C)c2nc3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n3c2c1 408721178 LZMUNNKDTNQTGN-NSIKDUERSA-N 480.181 4.304 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409057607 HOQAOZVNXLZYFQ-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 409142581 KXPFUYUIWAXAOD-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccncc3)C2=O)ccc1Cl 409153804 NAQCVVDEUVFKER-WOJGMQOQSA-N 473.938 4.367 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3F)n2)sc(C(C)=O)c1C 409385406 LBDHWOLZEQXJNQ-UHFFFAOYSA-N 492.554 4.003 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413343 AJADKSGDBVDQJG-QFIPXVFZSA-N 490.556 4.299 0 40 JIAB Cc1cc(C(=O)N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c2c(C)n[nH]c2n1 510861498 OWKKXTNOWVBFQE-HNNXBMFYSA-N 499.497 4.163 0 40 JIAB CC(C)(CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2)c1ccc(F)cc1 643573037 NVVSWZQXDGVYFJ-UHFFFAOYSA-N 490.575 4.263 0 40 JIAB Cc1noc(C)c1-c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCN(C(=O)C(C)C)CCO2 643581729 VMSLXWRKNLDGQO-UHFFFAOYSA-N 461.562 4.156 0 40 JIAB Cc1nn(C)cc1C(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 643582570 MTLKTRKMBLCRSC-QHCPKHFHSA-N 474.605 4.117 0 40 JIAB COC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3Cl)=CC(=O)N2[C@@H]1c1cccs1 1423667 RYAOKPGBQKFOGX-GOSISDBHSA-N 473.963 4.357 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1ccc(-n2nc(C)cc2C)cc1 2661159 WYRSFOCHAFFZOC-UHFFFAOYSA-N 467.547 4.400 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1N 3291699 ITUUPAJBBDBUSH-UHFFFAOYSA-N 458.758 4.359 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NCc3ccco3)c3c(C)nn(-c4ccccc4)c3n2)cc1 3305335 RWIMNMTXLPRKEV-UHFFFAOYSA-N 496.523 4.471 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3317902 PQCNRLWUVNANRI-UHFFFAOYSA-N 453.516 4.080 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccccc1OC(F)F 3321574 TWVKMXPAEPWOEC-UHFFFAOYSA-N 485.874 4.105 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1 3333967 WEZMPZDEQMPHIM-QHCPKHFHSA-N 463.965 4.157 0 40 JIAB CC(=O)c1cc2c(cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCO2 3417273 DCKLNHRZRCPRNN-UHFFFAOYSA-N 455.332 4.456 0 40 JIAB COc1ccc(C(O)(c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2OC)c(OC)c1 3848439 USFLXJGUTTZNAL-UHFFFAOYSA-N 470.518 4.031 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(C)cc2)c(OC)c1 6280124 SYMHHZIGQXGIFW-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB COc1ccc2nc(O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 8674194 VWLAIDWVJVSANK-NZQKXSOJSA-N 492.580 4.054 0 40 JIAB COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc1OC 8843641 XAZWZFBYOBICFG-HXUWFJFHSA-N 474.355 4.350 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@H]2CCCC[C@@H]2C)s1 8912490 CEBXOPJWGPNOOW-RDJZCZTQSA-N 456.655 4.459 0 40 JIAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)c1nc2ccccc2s1 9067369 KISRTSWQXKMVNI-FQEVSTJZSA-N 485.562 4.415 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3cccc(C)c3)on2)cc1 9204415 WBPYMMLJNJBTCY-UHFFFAOYSA-N 490.589 4.107 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)cc1 9223495 LKKIURVEDOBRIH-UHFFFAOYSA-N 499.564 4.126 0 40 JIAB Cc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)c1 9282477 LWLCCPGLTZDMOY-HNNXBMFYSA-N 484.387 4.348 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)cc1 9349010 LSCQOFRQODNOBC-IBGZPJMESA-N 464.587 4.497 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)c1 9380976 XBDUBGKYOVMSQY-XMMPIXPASA-N 483.615 4.297 0 40 JIAB O=C(NCCC1=CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9413710 QZXIMZZLXITVHM-UHFFFAOYSA-N 456.564 4.269 0 40 JIAB COc1ccc(Nc2nc(CSc3ccc(S(=O)(=O)N4CCCC4)cn3)cs2)cc1 9476863 HSDMWKLLEVMEJQ-UHFFFAOYSA-N 462.622 4.367 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 9516325 RLYJPZQFLWKGCX-LJQANCHMSA-N 455.587 4.454 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCSc3ccccc3)cc2)cc1 9593448 KQRRHNUGRDNUSK-UHFFFAOYSA-N 482.627 4.280 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2F)cc1 9635683 YSKRKMMWUIMKQA-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB COc1ccc(-n2nnc(-c3nsc(NC(=O)c4ccc(Cl)cc4)n3)c2C)cc1OC 9638197 SUZNHHFPIICGCQ-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB COc1cc(C(=O)OCc2cnn(-c3ccccc3)c2)ccc1OCC(=O)Nc1ccc(F)cc1 9641975 TYQRXGWSPOLFOO-UHFFFAOYSA-N 475.476 4.395 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccccc2S(=O)(=O)N(C)c2ccccc2)c(C)n1C1CC1 9840573 MKPHHDZMDQMPOZ-UHFFFAOYSA-N 466.559 4.305 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1S(=O)(=O)NC1CCCC1 9869638 ZHJFZLBQHZFPAS-UHFFFAOYSA-N 472.563 4.210 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nnc1-c1ccc2c(c1)OCO2 10230838 CNQKWOUHOBNOOH-UHFFFAOYSA-N 450.442 4.443 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 10359157 WYPCTBUIGNZZMD-INIZCTEOSA-N 473.035 4.300 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 10440888 GWKWBHKJUDEIAS-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccccc2Cl)cc1C(=O)N1CCCCCC1 10543233 DEFIAAFJSQUWLJ-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB C[C@@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1 11047477 IGKXJMXIKVHXNI-GFCCVEGCSA-N 459.373 4.220 0 40 JIAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc3ccccc3c2)cc(OC)c1OC 12361813 WUJHPOPRUMQLFA-RUZDIDTESA-N 478.570 4.461 0 40 JIAB Cc1cc(NC(=O)c2ccc3ccccc3c2)n(-c2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)n1 12444273 XBIZNIICMOSYHJ-UHFFFAOYSA-N 461.485 4.008 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(C2CC2)[C@H](C(=O)NC(C)(C)C)c2ccccc2Cl)no1 12491792 QPMYXEMXQURMFO-NRFANRHFSA-N 460.962 4.002 0 40 JIAB CCC[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1 12645247 DJAVPXBVDUGJGN-IBGZPJMESA-N 460.600 4.020 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(Sc2nccn2C)cc1 12647411 WCACOTVGYYYXHQ-UHFFFAOYSA-N 454.371 4.143 0 40 JIAB C[C@@H](NC(=O)CCCCCCC(=O)N[C@H](C)[C@@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 12653471 JVKYCWVBOGIFCQ-RGOSMPGBSA-N 496.604 4.016 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)CCn2c(S)nc3cc(Cl)ccc3c2=O)cc1 12794092 IJYGTLILHOOVBQ-FQEVSTJZSA-N 457.983 4.491 0 40 JIAB Cc1cc(Br)c(NC(=O)Cn2nc(-c3cccs3)oc2=O)c(Br)c1 12794842 OJXPPRAVXLFGOP-UHFFFAOYSA-N 473.146 4.037 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@@H]1CC(=O)N(Cc2ccccc2)C1 12892427 QHBFOXAPNOBCEU-GOSISDBHSA-N 483.977 4.128 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1 13058078 QSIGYRIRGOYCTD-UHFFFAOYSA-N 498.674 4.293 0 40 JIAB CCN(CC(=O)NCc1ccc(F)cc1)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S 13072824 VCCMZBICXCAEQP-LJQANCHMSA-N 489.642 4.056 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)ccc21 13128495 BCBGZEWQJKKSKH-SFHVURJKSA-N 455.605 4.164 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 13145766 GABAPLQINSBMKJ-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CC(C)[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500213 ZXVMKTDDYADVPB-XMMPIXPASA-N 488.592 4.398 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ncc(CC(=O)Nc3ccc(C(F)(F)F)cc3)s2)cc1 13691774 NBSOQGMSLJJKCC-UHFFFAOYSA-N 455.483 4.452 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN[C@H](C)c1cccc2ccccc12 14094366 LAVNTUNCRSVEPQ-MRXNPFEDSA-N 454.368 4.316 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 15418749 ZKIJFPJNWHYUBM-UHFFFAOYSA-N 491.491 4.395 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccccc2F)CC1 15433639 BMBNEARSKXADNK-OUKQBFOZSA-N 453.521 4.435 0 40 JIAB Cc1oc(-c2cccc(Cl)c2)nc1Cn1c(=O)n(C[C@H]2CCCO2)c(=O)c2ccccc21 15829313 MYYJSJQFHVLZSK-GOSISDBHSA-N 451.910 4.007 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1 16902962 FHYKJZGZHFSWPR-FPOVZHCZSA-N 457.530 4.005 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C1CCCC1 19526611 CXQHSWGMGBHJDI-RUZDIDTESA-N 488.592 4.258 0 40 JIAB O=C(NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(C(F)(F)F)c1 19848227 XATJGETYRNCQDC-UHFFFAOYSA-N 480.796 4.445 0 40 JIAB CSc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930883 ZZSNXOPACRFVDO-CYFREDJKSA-N 468.644 4.484 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccc(F)cc2F)N(C)S(=O)(=O)c2ccccc2)cc1 19936003 ZZQNWUCYYWTPIH-QFIPXVFZSA-N 460.502 4.364 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1-c1ccc(C)cc1 19973855 ZCBRYTCCCCRJMI-UHFFFAOYSA-N 474.513 4.482 0 40 JIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 20452128 OIFAYPVCZCVCQC-HXUWFJFHSA-N 453.029 4.052 0 40 JIAB C[C@@H]1[C@@H](NC(=O)CC(C)(C)C)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]12 20466410 NGFCHJFFQQLJLA-WZCVDXEVSA-N 457.659 4.078 0 40 JIAB biogenic,in-vitro O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1)N1CCN(C2CCCCC2)CC1 20645605 MDRRUAZZOOHJOD-UHFFFAOYSA-N 497.064 4.477 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)no2)cc1 21786672 YJKQSVXLSKYHAV-QGZVFWFLSA-N 481.574 4.452 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1C 22268565 UJDVLGSVWFOVSE-DEOSSOPVSA-N 480.586 4.125 0 40 JIAB Cc1cc(C(=O)COc2ccc(CCO)cc2-n2nc3ccccc3n2)c(C)n1-c1nccs1 22321175 UJFNBKLGVLGWLJ-UHFFFAOYSA-N 473.558 4.081 0 40 JIAB CCOc1ccc2nc(N3CN(CCO)CN(c4nc5ccc(OCC)cc5s4)C3)sc2c1 22743289 QTVMEYVNRFUSBJ-UHFFFAOYSA-N 485.635 4.197 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccco3)=NN2C(=O)CN2CCOCC2)cc1 22989703 BQBMXXFBTUOLDG-SANMLTNESA-N 495.583 4.451 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)CCc3c(C)noc3C)cc2)cc1 25128639 PRDDTCRJXKJUIU-UHFFFAOYSA-N 458.536 4.053 0 40 JIAB CC(C)C[C@@H]1NC(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)C1=O 25423305 KPKHVCBMLMGEIV-DQEYMECFSA-N 468.557 4.484 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 25764049 JCCYSGCDFJHKHU-UHFFFAOYSA-N 460.456 4.247 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C)cc2)cc1 26964798 UVBASXJMTJLEPP-QHCPKHFHSA-N 471.513 4.168 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 27925056 ZRNXQWOBDZKCKU-CYBMUJFWSA-N 458.312 4.340 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32640342 ZSNUWAARVHJWSX-OALUTQOASA-N 498.457 4.011 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640929 SRRJWIAFXMZBAY-PKOBYXMFSA-N 483.428 4.480 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C(F)(F)F)C2)c(Br)c1 32770752 MHXQOPVIRRWWCA-NEPJUHHUSA-N 458.296 4.025 0 40 JIAB O=c1cc(CSc2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc2ccccn12 33026360 GCTRRFWODUQTFI-UHFFFAOYSA-N 457.964 4.441 0 40 JIAB O=c1c2cc3c(cc2nc(SCc2nc(-c4cccs4)no2)n1Cc1ccco1)OCO3 33130609 FUUWKMWKPXEEPO-UHFFFAOYSA-N 466.500 4.170 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OC(C)(C)C)c(Br)c3)C2=O)o1 34690788 HLKNYVRJOCOSQH-GDNBJRDFSA-N 477.311 4.099 0 40 JIAB CCOc1cccc(-c2noc(Cn3c(=O)n(-c4cc(C)ccc4C)c(=O)c4ccccc43)n2)c1 38487312 IQRVEEVSISTUEG-UHFFFAOYSA-N 468.513 4.266 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@@H]2COc3ccccc3O2)o1 38556062 KTWRNXVBIBCYKP-IZZNHLLZSA-N 489.572 4.342 0 40 JIAB O=C(NCc1cccc(Br)c1)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 40930066 SBGXWTVZDJQWHN-UHFFFAOYSA-N 455.356 4.028 0 40 JIAB Cc1cc(C(=O)NCc2ccc(CN3CCCC3)cc2)ccc1NS(=O)(=O)c1ccccc1 44872074 RCVLSDUUZBSPHM-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(F)cc3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817193 NKLXCBOKQGAKIC-UHFFFAOYSA-N 499.999 4.171 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(F)cc3)n(Cc3ccccc3Cl)c(=O)c21 64817308 PHFBKHJCWKAWKK-UHFFFAOYSA-N 485.972 4.493 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3Cl)c2c1=O 65113547 PVKIHMQGTXNVRB-UHFFFAOYSA-N 450.926 4.194 0 40 JIAB Cc1cc(F)ccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccsc2c1=O 67217447 FRAFXCPITIYGRZ-UHFFFAOYSA-N 483.546 4.397 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@H]1c1ccc(OC)cc1 68710726 UCALTGYVCZYRGD-WNCULLNHSA-N 499.602 4.444 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1oc(CO)cc(=O)c1O 71282013 PWMQMTZOXVRHJA-AWEZNQCLSA-N 453.274 4.490 0 40 JIAB O=C(CN(Cc1cccc(O)c1)C1CCC(O)CC1)Nc1nc(-c2ccc(F)cc2)cs1 78724180 NDICLOHCWWBUQZ-UHFFFAOYSA-N 455.555 4.399 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc(C)sc3C)C2=O)cc1OC 96875435 SONRSSHBROTASV-XDHOZWIPSA-N 460.577 4.239 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cccc(OC)c21 100820338 HMJJKVUDFJZZAE-VHXPQNKSSA-N 473.620 4.037 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102087401 RUDNQOKDQKEMBZ-XHXJHSHESA-N 499.792 4.459 0 40 JIAB CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)s1 223009357 WXSJPZFEIMPEEG-UHFFFAOYSA-N 454.986 4.275 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 223143617 JHNTXZLJJUAVBO-IRXDYDNUSA-N 477.399 4.169 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 223424393 WWKYLRPMSGFUDE-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 223515005 WVSPUPOHFMWIBN-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025838 VVXPARCPKALZIA-RPWUZVMVSA-N 484.537 4.476 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Br)cc2)c(C)n1-n1cnnc1 224488092 VGRSFNRMDINXOW-RTWAWAEBSA-N 494.422 4.342 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 224781558 JQCHGPVEQNVAHL-UHFFFAOYSA-N 484.574 4.094 0 40 JIAB Cc1cccc([C@@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c1 225172199 QJSXVVFAZHELDC-DVECYGJZSA-N 452.576 4.064 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCc1c(Cl)cccc1Cl 225356380 GAGYVHWNDYJDQK-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1)S(C)(=O)=O 225437770 HUWDTWLYXFXGSV-UHFFFAOYSA-N 471.667 4.121 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225489523 BTIIVVDTNFCUBQ-INIZCTEOSA-N 461.400 4.289 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1)Nc1ccccc1 225512499 ANTXQVWLYXRGSS-RPBOFIJWSA-N 497.580 4.182 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)s2)cc1 225551795 VHMJRMGRWVLUQD-UHFFFAOYSA-N 498.561 4.187 0 40 JIAB Cc1ccccc1OC[C@@H](C)NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225611313 PQPLRFRWSLCUOA-QGZVFWFLSA-N 453.004 4.087 0 40 JIAB COc1ccc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225632191 OALQNEQIYNEBPD-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1Cl 225798206 INWHBXWYMASYFO-UHFFFAOYSA-N 474.991 4.252 0 40 JIAB Cc1c[nH]c(-c2nccnc2C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4F)nc3)C2)n1 257237471 HGPWXIOOHZQXBU-IBGZPJMESA-N 470.552 4.395 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCCC2 260912678 BLBZDDTXHHPTQG-LVXARBLLSA-N 468.663 4.417 0 40 JIAB COc1cc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)c(OC)cc1Cl 408627333 ZHEWHVWNDYUFKU-UHFFFAOYSA-N 467.758 4.069 0 40 JIAB COc1ccc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1I 408631976 BYFXWGBZZJVWMJ-DHDCSXOGSA-N 452.273 4.394 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1Cl 408642025 NFJKYKLEPSGUSG-MAODMQOUSA-N 478.932 4.063 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408644240 SEJYRTXHYSHYMJ-URHOCTSQSA-N 474.557 4.190 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1C 408662516 JHECNBNZEJFPRB-UHFFFAOYSA-N 483.746 4.320 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3C)cc2)cc1 408669201 NFKIBGUZAVLMJQ-UHFFFAOYSA-N 490.512 4.475 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 408701729 DTEXONLUVAKBKU-UHFFFAOYSA-N 494.194 4.029 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409061454 ZYJVWEPIXRPCTO-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 409112188 FJFFEOZPIALHBL-IBGZPJMESA-N 479.602 4.433 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 409249859 MBFFCORONJDGOZ-FYJGNVAPSA-N 467.522 4.492 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 409309983 OUJGJEOMIBZHGC-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 409313542 CATXJDZCIPSKBL-UHFFFAOYSA-N 452.576 4.396 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccc(Cl)cc1 409389227 GSMMOOUFYLCGDO-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB CC(=O)N1CCN(c2ccccc2CNC(=O)COc2cc(Cl)c(Cl)cc2Cl)CC1 506211600 IKGBMBVIERSMBM-UHFFFAOYSA-N 470.784 4.011 0 40 JIAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N[C@H]1CCCc2c1[nH]c1ccccc21 524729096 CMRKLZDJPWVJIW-HOFKKMOUSA-N 476.536 4.477 0 40 JIAB biogenic Cn1ccnc1[C@@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1 575443280 SDHRGWSKXIOKIT-VWNXMTODSA-N 487.604 4.253 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(OCC)ccc3[nH]c2=O)cc1 880704 UFITWRYJEQEYDP-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1Cl 1336026 RJXCGFZTNOZDIW-LJQANCHMSA-N 496.995 4.471 0 40 JIAB CCc1nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)c2oc3ccccc3c2n1 2402585 NSCFVWQFQQOUOD-UHFFFAOYSA-N 451.548 4.407 0 40 JIAB CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1 2681512 PXMPQJZNUBNLSR-WLJFKGHSSA-N 482.602 4.048 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(C)c1 2691022 PPDZBAKKIWKLDG-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)nc2O)cc1 2692128 PBTKCBZWXBUQMR-UHFFFAOYSA-N 461.540 4.008 0 40 JIAB O=C(CSc1nc(O)c2cnn(-c3ccccc3)c2n1)Nc1ccc(Br)cc1 2717764 LIIYFKJOPOCBCO-UHFFFAOYSA-N 456.325 4.014 0 40 JIAB COc1cc(NC(=O)c2ccn(CSc3nc(C)cc(C(F)(F)F)n3)n2)cc(OC)c1OC 2788148 ZQZNIPOTCOHXBK-UHFFFAOYSA-N 483.472 4.028 0 40 JIAB COc1ccc(C(=O)OCc2ccc(COC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 3249881 YILDRROUQKRERX-UHFFFAOYSA-N 466.486 4.435 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1OC 3339690 DDBCUKBFZYQEJK-UHFFFAOYSA-N 494.287 4.046 0 40 JIAB O=C(COC(=O)c1ccccc1I)Nc1ccc(N2CCCCC2)cc1 3340152 FWWJJYNFXXDNEP-UHFFFAOYSA-N 464.303 4.077 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN(C)CC(=O)Nc1ccc(C)cc1 3400525 HOTPBJBESHLBHP-UHFFFAOYSA-N 469.563 4.311 0 40 JIAB Cc1sc2nc3c(S[C@@H](C)C(=O)O)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C 3426090 HNXZUWDXGGHOKL-LBPRGKRZSA-N 454.529 4.028 0 40 JIAB O=C(COc1ccccc1Cl)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 4109628 MFUQRHPZYHDKSO-UHFFFAOYSA-N 455.967 4.381 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OC(C)C)c2)CC1 4125390 NTKLCXZFHJEGFY-UHFFFAOYSA-N 489.041 4.313 0 40 JIAB CCS(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc(OC)c(OC)cc2nc1Cl 4171885 JTSYPHIAETWHFC-LJQANCHMSA-N 459.955 4.406 0 40 JIAB Cc1cc(C)c2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1 8601594 MWDNHBHJUVTEHJ-UHFFFAOYSA-N 480.615 4.405 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc2ccccc12 8692761 DJDBDUVAKNQMSH-UHFFFAOYSA-N 480.586 4.047 0 40 JIAB aggregator O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)NC(=O)NCc1ccccc1 8721200 MVQCJWNZCBEQOO-UHFFFAOYSA-N 499.040 4.025 0 40 JIAB CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 8843628 NBIGMBDCEJMVQU-IBGZPJMESA-N 460.328 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)c2)cc1 8860733 OCMFOWIFEHIDNU-UHFFFAOYSA-N 460.559 4.254 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(Br)cc2)cc(OC)c1OC 8869913 DXAULOYAMZPUSQ-SFHVURJKSA-N 464.356 4.296 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9336625 QERRCONFKSSHNY-GFCCVEGCSA-N 454.533 4.387 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)c(C)c1 9405214 GFCNWVPQBPAYDM-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(SC)nn21 9409667 SFWOVCHLMPBASV-HXUWFJFHSA-N 451.552 4.335 0 40 JIAB O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9491604 FEYAWPKUJQYOQX-RUZDIDTESA-N 491.613 4.361 0 40 JIAB CCCCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3ccc(C)cc3nc21 9510732 LFTLIYKBOUAMAK-UHFFFAOYSA-N 451.552 4.452 0 40 JIAB COc1ccc(N2C[C@H](C(=O)OCc3csc(-c4ccc(C)cc4)n3)CC2=O)c(OC)c1 9778121 YZVDVSOBBOBLLS-QGZVFWFLSA-N 452.532 4.232 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1)c1ccccc1 9949047 PTXMLBSBBCTCFU-NRFANRHFSA-N 488.613 4.243 0 40 JIAB COc1cccc(CNc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccsc23)c1 9970960 SXUNAMIVEVXKRC-UHFFFAOYSA-N 479.587 4.409 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)cc1Cl 9974662 ZQLCUYTYJZGYOU-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Br)cc2)o1 10475646 SSQIIOHJDFFCSD-UHFFFAOYSA-N 476.352 4.330 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC3CCCCCC3)c12 11696109 WGYDZXGPPDOGDL-HXUWFJFHSA-N 466.607 4.219 0 40 JIAB O=C1[C@H]2ON(c3ccc(Br)cc3)[C@@H](c3cccnc3)[C@@H]2C(=O)N1C1CCCCC1 11859577 JNFUVUMHVIBJRM-UFYCRDLUSA-N 456.340 4.023 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)[C@@H]1COc2ccccc2O1 12471687 LMAUCDDGOPRLGR-XZOQPEGZSA-N 468.575 4.413 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F 12487654 PNQZWUIUFUXLCM-RUZDIDTESA-N 489.503 4.141 0 40 JIAB COc1ccc(C)cc1-n1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nnc1-c1cccs1 12544246 TZCIEHZPIQIVBY-CVEARBPZSA-N 458.609 4.089 0 40 JIAB O=C(CSCc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 12739432 ZGEGJYYLBAZFKG-UHFFFAOYSA-N 498.626 4.372 0 40 JIAB C[C@]12C(=O)N(c3cccc(C(=O)NC4CCCCC4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 12865470 QAVQRPDRBBPHMF-MHZLTWQESA-N 456.546 4.471 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(C)cc3)c3cccs3)CC2)cc1 12870475 OKQIPICFHQKKES-DEOSSOPVSA-N 484.643 4.372 0 40 JIAB COc1cc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c(OC)cc1Cl 12886969 HXJIBJWTSSGKHH-UHFFFAOYSA-N 461.952 4.496 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N(C)CC(=O)Nc3ccccc3Br)o2)cc1 12915124 NCQFFDWWTYJFJK-UHFFFAOYSA-N 456.340 4.442 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507759 QOXKYBRKDORVTD-RUZDIDTESA-N 477.536 4.372 0 40 JIAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)C1 13563360 YWVSPVLIGUZQDB-HJGBXLFDSA-N 451.032 4.134 0 40 JIAB Cc1c(CCC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13628812 ANFULSYONKZELO-QGZVFWFLSA-N 481.501 4.013 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1C 13647321 WXZKTXLXFAIMNX-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(F)cc1)S(C)(=O)=O 13715350 ARFGTGYGNJRQGN-IBGZPJMESA-N 459.008 4.073 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1 13758944 ZWIHFEGCATXRJI-QYOOZWMWSA-N 479.536 4.158 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c1 14273910 IBNKJVFTUMWDBX-UHFFFAOYSA-N 480.619 4.145 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCCC2 15278199 OGNZMCWOFFUSMP-UHFFFAOYSA-N 464.562 4.096 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)ccc1C 16259255 QTTXBRJUFJJDBM-XMMPIXPASA-N 493.629 4.371 0 40 JIAB COc1ccc(OCCNCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 16695686 XHMXEUPTXURWCR-SANMLTNESA-N 459.546 4.050 0 40 JIAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)c(C)nc2c1 17188573 KPKSSCULOYKYTO-UHFFFAOYSA-N 494.400 4.005 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)CC1 17882569 DEHBFHSYIPQEKE-OAHLLOKOSA-N 467.595 4.044 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1cccc3ccccc13)[C@H](c1ccc(Br)cc1)N1CCCN21 19171484 FUKKCRWUMDKAFP-FSSWDIPSSA-N 462.347 4.138 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19820340 FITLPTGQKVVLPH-DQEYMECFSA-N 485.540 4.369 0 40 JIAB CCCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1 19856688 HGZFSBJCOZNMBH-UHFFFAOYSA-N 483.428 4.350 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20017827 TWHVKKHJINAUDA-NRFANRHFSA-N 477.424 4.044 0 40 JIAB O=C(NC(=S)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CC1 20347237 DDVXXAUEBHJXLF-UHFFFAOYSA-N 498.652 4.457 0 40 JIAB C[C@H](NC(=O)C(C)(C)C)C(=O)O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 22524970 QRNMCKSZMHLTTP-KSSFIOAISA-N 450.457 4.479 0 40 JIAB CN1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)CC1 22803263 QEYILYLKQWMEFS-UHFFFAOYSA-N 472.305 4.446 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCC3CCCCC3)n2C[C@H]2CCCO2)cc1 23546913 PPTOJZATKXMNCT-DYESRHJHSA-N 458.628 4.310 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(C)c3)CC2)c1 24612137 QBDPNQUIWVUTGN-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1c[nH]c2ccccc12 24760364 LQSBQLKEEBEAFE-UHFFFAOYSA-N 463.515 4.382 0 40 JIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1ccccc1OCc1c(C)noc1C)CC3 25455005 WRPRJEKARYZZND-UHFFFAOYSA-N 459.502 4.337 0 40 JIAB Cc1c(NC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)c(=O)n(-c2ccccc2)n1C 27445556 NVACPLXBEBONID-UHFFFAOYSA-N 468.966 4.355 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)CC1 27970243 SAUPHSDHEPVACE-UHFFFAOYSA-N 483.410 4.282 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 30863809 RUPXVFUMCQQSDT-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CC(C)(C)OC(=O)N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32096309 OZKYNSLINDNIKP-QFIPXVFZSA-N 478.549 4.099 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)oc2c1 32127755 PEVUTNOWRXHYMG-UHFFFAOYSA-N 460.515 4.492 0 40 JIAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cc(Br)ccc1=O 32858359 ZMPVYJDFJPNAAV-UHFFFAOYSA-N 481.755 4.418 0 40 JIAB COc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl 33249427 YWFGWGGVWMCXLN-UHFFFAOYSA-N 480.970 4.058 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCSCC3)cnc3ccc(Cl)cc23)cc1F 33249444 BTKANEYMQTULDL-UHFFFAOYSA-N 464.971 4.358 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(Br)cc2)C1=O)N1CCCCC1 34688480 LEZOLDSTDBETFP-AQTBWJFISA-N 474.380 4.289 0 40 JIAB COc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)c(OC)c1 35533815 ROMDLTYOZUEARP-UHFFFAOYSA-N 493.614 4.397 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4cccc(Cl)c4)CC3)c2c1 36360213 CUDUEFHBPQXVGB-JOCHJYFZSA-N 454.958 4.364 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(Cl)ccc2OC)cc1Cl 39986536 KTPGAOQFCXAEOD-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccc(Br)cc3)cc(=O)n21 41077154 HLWOBPGZLODFEG-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCN(c2ccccc2F)CC1 44848085 GJMCOYNSUITBTE-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(CN2CCCC2)cc1 44872049 JEKVLBAVWBUEJW-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 44900683 MRXXFZJDWNDSCP-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=O)c3cccc(I)c3)nn12 57315569 IXXUKFZADXWIPZ-UHFFFAOYSA-N 461.288 4.018 0 40 JIAB COc1cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC 89637204 XLVPUJWPNFAARE-UHFFFAOYSA-N 471.531 4.065 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)ccc1OC 103032056 GZSMURFRUMXOSK-OZQHCQBDSA-N 472.607 4.449 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12 105346724 KLXOMDQDFSGCLW-WJKQRCEYSA-N 470.550 4.234 0 40 JIAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 222771140 PSWHHLWZNBZWSH-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223051415 KOXDNWJYRMDJSZ-QHCPKHFHSA-N 457.574 4.442 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccccc1 223515141 YXRJCJWJHRVYRV-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224232508 BBWAPWLPIAGKJZ-QFIPXVFZSA-N 491.396 4.309 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224876334 DKWMDBBUEDDZPB-NRFANRHFSA-N 492.475 4.321 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3C)S(=O)(=O)c3ccccc3)ccc21 225078222 MUSRHHPJTLXOLQ-UHFFFAOYSA-N 481.599 4.225 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 225368886 MLJDILPSQSJNNW-DLBZAZTESA-N 477.399 4.169 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c2ccccc2O1 225418357 HDRRMLCZYVLPEL-OAQYLSRUSA-N 472.607 4.292 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468048 OBWJVJYGWQTWBR-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc4c(cc2O3)CCCC4)cc1C 225826268 BLDZGXOANUTROC-UHFFFAOYSA-N 455.576 4.071 0 40 JIAB O=C(c1cccc(Oc2ncccn2)c1)N1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257223481 DXNVYPNLALILLI-RUZDIDTESA-N 462.481 4.430 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)o1 257268062 MKAUODIYYKPWSX-LJQANCHMSA-N 455.518 4.146 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cncc(-c4cncnc4)c3)CC2)n1 257284262 PBYYHEBVLNCRFQ-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB CN(C)C(=O)c1sc2nc([C@@H]3CCCCN3C(=O)c3ccccc3Cn3cccn3)ccc2c1N 257326869 WYYHAJCJWSSOJX-NRFANRHFSA-N 488.617 4.193 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 260772915 XKRAXZAAPOWKMD-GOSISDBHSA-N 497.642 4.159 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1cccc(Cl)c1 408581895 VBKJKXQNHFBANS-MRXNPFEDSA-N 483.977 4.088 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 408607552 MUUKEMDZQKARAK-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB COC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 408618803 FXTZNRVZJYKYKH-QGZVFWFLSA-N 487.449 4.261 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1Cl 408623113 OXOIQDMAADXMNP-QUCCMNQESA-N 479.042 4.277 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1C 408652989 PKHHIYSHNZAWCA-OYRHEFFESA-N 450.922 4.148 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 408920266 DWIVJRAOBWCLMK-UHFFFAOYSA-N 464.996 4.178 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 409060224 ZWERJRAFVZNJDZ-JOCHJYFZSA-N 481.622 4.298 0 40 JIAB Cc1onc(-c2ccncc2)c1C(=O)N1CCN(C)CCCN(C(=O)CC(C)C)c2ccccc2C1 643554159 MICKASXBVFHRMH-UHFFFAOYSA-N 489.620 4.402 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCCN3CCCC3)ccc21 643577042 AUGGQLFRXADXFC-UHFFFAOYSA-N 498.712 4.200 0 40 JIAB C/C=C(/C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@@H]4[C@@]12O)[C@H]1[C@@H](C[C@@H]3C)C1(C)C 2060999919 STFFIQHUWFISBB-SGBSLETESA-N 470.606 4.131 0 40 JIAB Cc1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 675008 AYTQHZGKYDDRNK-UHFFFAOYSA-N 481.412 4.196 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 927968 ZMKFNIXMNVWDMI-UHFFFAOYSA-N 472.593 4.273 0 40 JIAB Cc1ccccc1[C@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1376239 CTLXEZAXELGQNM-AREMUKBSSA-N 499.596 4.481 0 40 JIAB O=C(O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 2118768 FOODUAFQDHAUBZ-GMAHTHKFSA-N 481.464 4.047 0 40 JIAB biogenic C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1 2723574 NATQJTFEKKHFAS-LBPRGKRZSA-N 466.972 4.267 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(N2CCOCC2)cc1 3239924 YYGAIHTUUPKATE-UHFFFAOYSA-N 490.560 4.092 0 40 JIAB O=C(Nc1nc2c(s1)CSc1ccccc1-2)c1ccc(S(=O)(=O)N2CCCC2)cc1 3314117 QUHBFIKYMPKEPN-UHFFFAOYSA-N 457.602 4.453 0 40 JIAB Cn1nnnc1SCC(=O)NC[C@H](c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12 3339186 KNLWXAXNIYRFGP-OAHLLOKOSA-N 461.378 4.039 0 40 JIAB CC(=O)c1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 3406064 IWKLCAIBBDANOW-UHFFFAOYSA-N 462.571 4.372 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1 3464156 RGLGBLWOGFHMPQ-UHFFFAOYSA-N 486.977 4.265 0 40 JIAB Cc1ccc(C(=O)Nc2ccc3oc4ccccc4c3c2)cc1S(=O)(=O)N1CCOCC1 3517066 PMNCPQLCMVFOKF-UHFFFAOYSA-N 450.516 4.168 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 6551679 YWEALAGROXAJGH-QHCPKHFHSA-N 479.606 4.469 0 40 JIAB aggregator COc1cc(C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 8824222 NYORJMNTQDRVPC-INIZCTEOSA-N 498.482 4.025 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8832620 CGQQQOMTNNJXNA-UHFFFAOYSA-N 467.953 4.475 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCC3CCCCC3)cs2)cc1 8850731 APHNPCZWKKQQQP-UHFFFAOYSA-N 460.625 4.071 0 40 JIAB CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Nc1ccc(S(=O)(=O)N(C)C)cc1 8870922 XWMPJXUIAJOUFH-UHFFFAOYSA-N 467.469 4.424 0 40 JIAB CNC(=O)NC(=O)[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)c1ccccc1 8901679 IXDSLFYMYQLMJO-IBGZPJMESA-N 471.970 4.134 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 9126186 NPRXCOGZMCIBRF-UHFFFAOYSA-N 468.556 4.450 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)c1ccc(Cl)cc1 9128711 IDVUBGBXLSLXTO-VAWYXSNFSA-N 486.355 4.368 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9238993 HXMNJGYTKGECGV-RTBURBONSA-N 488.411 4.454 0 40 JIAB Cc1cccn2c(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)c(-c3ccccc3)nc12 9255238 DOENGLPTPHGEOD-UHFFFAOYSA-N 474.586 4.349 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(Cl)cn3)cc2C1=O 9441847 DFHMOMHBMZSDPB-CQSZACIVSA-N 463.877 4.028 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)c1 9464930 MNKYQYLVXRZLTA-UHFFFAOYSA-N 480.615 4.209 0 40 JIAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc(OC)c1 9480227 LITOABOLRSSQET-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB COc1ccc2c(COC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc(=O)oc2c1 9647236 OFEAYPRVESGSQW-MDWZMJQESA-N 497.569 4.123 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9832519 IGQKILLLEXLXIW-UHFFFAOYSA-N 487.603 4.273 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C)c1 9974089 FEQVBUPXHIAABW-PKTZIBPZSA-N 475.497 4.086 0 40 JIAB CCOC(=O)N1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(OC)cc3)=NN12 10214324 HPVSFMWEZDKYOJ-OAQYLSRUSA-N 451.523 4.196 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)o1 10216934 IRWCKQWRSMCOTI-UHFFFAOYSA-N 487.516 4.279 0 40 JIAB CCc1ccc2nc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2c1 10252893 HJGHEZHLMUGBMA-UHFFFAOYSA-N 465.600 4.433 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C)CC1)c1ccc(C)c(Cl)c1 10299851 SZTUGQCCQDHITD-UHFFFAOYSA-N 465.015 4.419 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)cc1Cl 10325433 CHTGQNWJKUFXPM-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB CN(Cc1cccc(Cl)c1)C(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 10399818 STLHJFCJQIYXDS-UHFFFAOYSA-N 468.044 4.050 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3Br)cc2)CC1=O 10462168 HOGGMDCPFKXYNL-INIZCTEOSA-N 458.356 4.289 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)no2)cc1 11915048 MEAGSJQASAVZBD-UHFFFAOYSA-N 477.542 4.423 0 40 JIAB COc1ccc(OC)c([C@H]2c3cccn3CCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 12344340 ONKSAYLVLSUTQD-QHCPKHFHSA-N 467.522 4.168 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12521743 WBQWSRCAQUEHSZ-KRWDZBQOSA-N 460.559 4.173 0 40 JIAB COc1cccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 12716079 SGLVIVJOUIXAKR-VWLOTQADSA-N 458.562 4.318 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccccc1 12792929 RZVPPTODIFCUTJ-IBGZPJMESA-N 450.564 4.192 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 12896289 WBZKQHQJBSBGAG-AREMUKBSSA-N 484.537 4.132 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cc1 12925357 PWWXLVAHPNLBLO-IZHWHUGBSA-N 452.532 4.169 0 40 JIAB C[C@@H](Oc1ccccc1C(=O)Nc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12991082 BWHHKNPGCQRLKI-LJQANCHMSA-N 493.585 4.129 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)cc1C 13010052 CZUKOKXEWFHAJV-UHFFFAOYSA-N 464.551 4.141 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Cl)cc3Cl)cs2)cc1 13686961 OJLACHIJFVVEJO-UHFFFAOYSA-N 472.375 4.441 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(Cc2ccccc2F)CC1 14125217 QFKFANYGDDCIKQ-UHFFFAOYSA-N 498.602 4.055 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 14154299 PWGBVAFWLFVYPB-UHFFFAOYSA-N 495.601 4.041 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(C2CC2)nn1-c1ccccc1 15632039 HPALEAZDTWEUBB-UHFFFAOYSA-N 450.564 4.177 0 40 JIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(Br)c1 16386151 YJMNIIFNOOXMBJ-UHFFFAOYSA-N 488.329 4.431 0 40 JIAB Cc1cc(C)cc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)c1 16843096 UNKNGLLQXSLVGA-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3F)CC2)c(C)c1 16994265 MNSSNGWEYCQHJB-QHCPKHFHSA-N 471.598 4.186 0 40 JIAB CCCOc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 17995918 QJBSENVZHKVHLG-IYBDPMFKSA-N 466.987 4.179 0 40 JIAB CSCC[C@H](C(=O)N1CCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18129690 NGEXPXBTNLOQIS-HJGXUNPXSA-N 474.626 4.013 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499532 DSFOVBLNWUIYJZ-RUZDIDTESA-N 491.684 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(F)ccc2F)cc1C 20014531 OHDGHLRJFQUJPA-UHFFFAOYSA-N 474.529 4.154 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1ccc(Cl)cc1 20022833 AHXZKUJLFOVDGL-OAHLLOKOSA-N 471.406 4.424 0 40 JIAB O=C(Nc1ccccc1Br)c1cccc(S(=O)(=O)NCCOc2ccccc2)c1 20436796 GPEDCJMLHVUUSS-UHFFFAOYSA-N 475.364 4.059 0 40 JIAB CCOc1ccc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1OCC 20451777 NPLUKJSHTQPLHK-UHFFFAOYSA-N 484.549 4.115 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20488522 RXYGHCVERKWJPM-JOCHJYFZSA-N 463.043 4.063 0 40 JIAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2C)c2ccccc23)c1 20573899 SMQMMFHXIZLDIC-AREMUKBSSA-N 457.555 4.222 0 40 JIAB COCc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1Cc1ccccc1 22448591 VOPLBRCLZOZWSO-UHFFFAOYSA-N 480.612 4.419 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)cc1 23483414 ZXACABLAXCYFCR-DEOSSOPVSA-N 460.965 4.380 0 40 JIAB Cc1nc2ncnn2c(C)c1CCC(=O)OCC(=O)c1c(-c2ccccc2)[nH]c2ccccc12 24238667 VGRFIEGOQADGKJ-UHFFFAOYSA-N 453.502 4.248 0 40 JIAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 26687985 KFYRUBGIIJBCJP-HSZRJFAPSA-N 458.543 4.363 0 40 JIAB Cc1cc(OCC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2c(C)c(C)c(=O)oc2c1 32075016 YZYPYHXGTUDIIV-UHFFFAOYSA-N 455.938 4.261 0 40 JIAB COc1ccc(-c2csc3c2c(=O)n(C)c(=O)n3CC(=O)c2ccc(Br)cc2)cc1 32105067 ZSUUIRUPEWCYPR-UHFFFAOYSA-N 485.359 4.083 0 40 JIAB CN1c2ccc(Cl)cc2-c2nc(SCC(=O)N3CCCc4ccccc43)ncc2S1(=O)=O 33265367 WRFIANLOIJTEIP-UHFFFAOYSA-N 487.006 4.007 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(Cl)c1OC 34702007 IOCBIILWCXJVJK-APSNUPSMSA-N 468.865 4.310 0 40 JIAB CCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cc(C)ccc2[nH]c1=O 35313587 IMWUHEBXADTGOV-VWLOTQADSA-N 495.645 4.102 0 40 JIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2ccc(OC)c(OC)c2OC)CC(O)=N3)cc1 40312615 WVOAKGJBMWWSNO-MRXNPFEDSA-N 452.463 4.334 0 40 JIAB biogenic COc1ccc(Cn2ccc3nc4nc(C)nn4c(-c4cccc(Cl)c4)c3c2=O)cc1OC 40398365 QDLIFOWWSAGUKK-UHFFFAOYSA-N 461.909 4.134 0 40 JIAB CC(C)(C)OC(=O)N1CCN(Cc2nc(-c3ccc(OCc4ccccc4)cc3)no2)CC1 57427853 JYBPUXNTVOZUQS-UHFFFAOYSA-N 450.539 4.368 0 40 JIAB Cc1cc(CN2CCSCC2)ccc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 58315771 KPCSDRQIRDURIO-UHFFFAOYSA-N 452.624 4.426 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc(C)c5C)CC4)ccn3n2)cc1C 67262269 MRGFSEUOVDEMMP-UHFFFAOYSA-N 483.616 4.136 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(F)cc1Cl 67291648 MROOBKDRBZBTKA-UHFFFAOYSA-N 476.936 4.403 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc(OC)c1 67689815 JNSQGRKMGSYVPE-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB Cc1c(I)c(C)c(I)c(C)c1I 68583632 UUMJKZVRNPVQAM-UHFFFAOYSA-N 497.883 4.426 0 40 JIAB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c1 89774658 OBCKKTQBCGTCCL-SRZZPIQSSA-N 491.869 4.109 0 40 JIAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1 101262079 OWEJXHLHUPFABP-KHHDSSOXSA-N 470.591 4.323 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)sc3c2CCC3)c(OC)c1 102324423 VXEMJIIGRZXVQO-FJAKRLOMSA-N 496.585 4.358 0 40 JIAB COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 105357446 HTWWWPYOFJLLQZ-GLOQAESUSA-N 488.462 4.076 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@H]23)cc1 169678309 QSLWCGBKRYOZIA-YICFOJQDSA-N 490.606 4.123 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1 223252720 JMPKTVRWKQDMJU-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cccc(C)c2C)cc1 223771915 NVMQBNWOXDKFJT-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCCOc1cccc(C)c1C)S(C)(=O)=O 223927046 HQJQBOALGASVDU-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 223997388 LTSJUUKLEWFQHG-CQSZACIVSA-N 483.790 4.043 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 224068237 NTZMHYPWHORLJM-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(NCCOc1ccccc1Cl)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106391 JCVGPXAZAVPLOO-UHFFFAOYSA-N 471.406 4.367 0 40 JIAB CCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 224211340 VDHZAZXKWMPVMX-GOSISDBHSA-N 499.460 4.293 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 224967162 DFVVUDLMDUVWND-QHCPKHFHSA-N 454.611 4.259 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 225204365 KUNMYHMAKGKFJV-UHFFFAOYSA-N 453.029 4.327 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 225218420 ILQJHJUUGNFFGP-SANMLTNESA-N 478.614 4.225 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccccc2)cc1Cl 226051329 XEAXWRKUEKAJQT-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB COc1ccc(CN(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 226051471 BGXJNZSWRMWTEF-UHFFFAOYSA-N 495.041 4.339 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N(C)c1ccccc1)Cc1ccccc1 226067035 QBIQUOHETJYGQY-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2c(Br)cc(C(=O)O)cc2Br)c1 226354738 UQAGDMOZYRNRPU-UHFFFAOYSA-N 472.158 4.345 0 40 JIAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccnc(-c3cnn(C)c3)c2)CC1 257204860 AWOSLAMKCDEXRL-UHFFFAOYSA-N 470.533 4.093 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H]2c2nccnc2-c2nc(C)c[nH]2)cn1 257295074 QWWUKSGLRDVUQU-OAQYLSRUSA-N 454.534 4.147 0 40 JIAB Cc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1C 260843544 ZMKQOLJUHSDXSK-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2cccc(Br)c2)cc1 260902868 XQAUZGLKCNJJDJ-MRXNPFEDSA-N 453.402 4.114 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1cccc(Br)c1 408573590 BWTXYMXPKIPQMP-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CCN1CCC[C@@H]1CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408647137 BDTSCNQTQWQMBA-AHRDFGCISA-N 455.385 4.064 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc6ccccc56)C4)c3)C(=O)[C@H]21 408656382 HQLLJXVDSCLRFL-WMIGVDJCSA-N 494.547 4.500 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 408664172 YXHYMIXGLIQJHM-IAGOWNOFSA-N 459.329 4.409 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3C)C(=O)[C@@H]2C1 408673451 WWHONOWPNMVTNA-ACIOBRDBSA-N 486.568 4.416 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)COc3cc(C)c(Br)c(C)c3)o2)cc1OC 408714905 YKGQSOSXOARBRH-UHFFFAOYSA-N 490.354 4.171 0 40 JIAB Cc1cc2nc3s/c(=C\c4cc(Br)cc(Br)c4O)c(=O)n3c2cc1C 408721363 QDAOZBLBHCETTE-UUASQNMZSA-N 480.181 4.304 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@H]1c1cccs1 408916042 UCDBQEXBIUGXRY-VGBYGFDOSA-N 486.618 4.306 0 40 JIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C[C@H]1Oc2ccc(Cl)cc2NC1=O 408971802 LKLNOVIVIRHMBJ-HXUWFJFHSA-N 488.327 4.339 0 40 JIAB O=C(Nc1ccc2nc(-c3ccc[nH]3)c(-c3ccc[nH]3)nc2c1)N1CCN(c2ccccn2)CC1 408978439 MBSSBXXVVWDYFL-UHFFFAOYSA-N 464.533 4.369 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409060604 VHLAEMKLROJIKR-LTGPUSHMSA-O 476.984 4.488 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409129069 UFJNNYSXSCNCIH-GOSISDBHSA-N 451.596 4.445 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 409140996 GLTOUJSTXKFBRN-CQSZACIVSA-N 465.333 4.315 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)cc1C 409331813 OCDXRHNTAFAHBE-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCn1cccn1 585271069 IQWJUPSKCYBYMA-UHFFFAOYSA-N 471.985 4.030 0 40 JIAB O=C1NC[C@@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CN1CCCCCC1=O)C2 643559437 WPGRHFXVMXMIRF-AREMUKBSSA-N 490.044 4.034 0 40 JIAB COc1ccc(-n2nc(C(=O)N3CCOCCOc4ccccc4Cc4cccc(c4)C3)nc2C)cc1 643561923 CSZAJWYDADXNGR-UHFFFAOYSA-N 498.583 4.227 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)c3ccc(F)cc3)CC2)COc2ccccc2C1=O 643580302 UKIRMBUQTGWOEE-UHFFFAOYSA-N 468.569 4.400 0 40 JIAB COc1cccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3ccc(OC)cc3OCC2)c1 2037985557 NRQUEVJSRXCXTB-CLJLJLNGSA-N 482.621 4.388 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1C)C2=O 952512 WHANCIVAWBQXNW-UHFFFAOYSA-N 456.498 4.462 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 972353 VVSDGDXGOHPDGF-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 1374614 KMHJSVXJUCTHQH-QHCPKHFHSA-N 460.582 4.432 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 2056098 UCNHHZDXZABKQZ-SQWSFHKJSA-N 473.381 4.105 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@H](C(=O)O)c3ccccc3)ccc12 2101990 FEKYYLISESYEKZ-VWLOTQADSA-N 471.509 4.322 0 40 JIAB biogenic CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(OC)c2)C1=O 2104034 VTYPCESUVMJVHC-CUNXSJBXSA-N 475.589 4.450 0 40 JIAB biogenic CCCCOc1ccccc1/C=c1\sc2nc(-c3ccc(Br)cc3)nn2c1=O 2366090 IWSXPGFYNRSZLG-AQTBWJFISA-N 456.365 4.307 0 40 JIAB CCC(=O)Nc1ccc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)sc2c1 2491326 YVWGNTPXHWMHEW-UHFFFAOYSA-N 481.603 4.173 0 40 JIAB CCN1C(=O)/C(=C/c2cnn(CC)c2)N=C1SCC(=O)Nc1ccc(Cl)cc1Cl 2784771 SMANPDNVFQNMGP-APSNUPSMSA-N 452.367 4.141 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)c1 3237588 WAMTYIYNKBNUDI-IBGZPJMESA-N 478.570 4.239 0 40 JIAB CC(=O)Nc1ccc2c(COC(=O)[C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3)cc(=O)oc2c1 3335759 VLZPZYULKYOKPO-NRFANRHFSA-N 484.936 4.293 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 3347659 LOBBGOGEIZPERW-HIFRSBDPSA-N 458.565 4.034 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc2c(n1)[nH]c1ccccc12 8441176 VGGGBBQHPNJRRB-UHFFFAOYSA-N 475.315 4.150 0 40 JIAB CCCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(Cl)ccc2c1=O 8750804 UCDICKKUZAILOP-FQEVSTJZSA-N 457.983 4.152 0 40 JIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)COc2ccc(F)cc2)c2cccs2)ccc1F 8768819 UBVLGPBTXZXSPU-FQEVSTJZSA-N 451.516 4.045 0 40 JIAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)c1 8810466 YSUGWGDGURJPDB-UHFFFAOYSA-N 461.902 4.491 0 40 JIAB O=C(CSc1ncnc2c1oc1ccccc12)Nc1cc2[nH]c(=O)[nH]c2cc1Br 8825692 XRZHFFAKEXAXQW-UHFFFAOYSA-N 470.308 4.039 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)c1C 8941991 KYPRSWGUPAAKKM-MJGOQNOKSA-N 469.607 4.176 0 40 JIAB COc1ccccc1[C@H](CNC(=O)COc1ccc(C(=O)c2ccccc2)cc1)N1CCCC1 9245448 IZMSQVYVDJUBOB-VWLOTQADSA-N 458.558 4.258 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1ccc(Br)cc1 9253025 XQRKVHIAYUEWKH-QGZVFWFLSA-N 484.331 4.474 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)c1 9275104 BDMMJOPXBVRGSS-QGZVFWFLSA-N 454.552 4.169 0 40 JIAB CCOC(=O)c1sc(NC(=O)[C@H](C)Sc2ncnc3ccccc23)c(C(=O)OCC)c1C 9414654 DXHHPDDMSGTTSK-ZDUSSCGKSA-N 473.576 4.472 0 40 JIAB COc1cccc(-c2nnc(S[C@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)c1 9546689 GWJIJHCPQYQAGK-MRXNPFEDSA-N 489.557 4.061 0 40 JIAB CCc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1 9659745 NGLOKDXIAGZIPR-HSZRJFAPSA-N 475.541 4.033 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCCO2 9866057 HHPDKUNYMITVOX-UHFFFAOYSA-N 477.521 4.361 0 40 JIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 10130317 HGQFXKKUVYXUOM-PKTZIBPZSA-N 475.497 4.086 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4F)o3)CC2)c(F)c1 10340048 PITHUVDGEQLNHV-UHFFFAOYSA-N 457.452 4.243 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)sc2c1CCCC2 11915640 OASREQCQORZLOM-UHFFFAOYSA-N 457.527 4.358 0 40 JIAB COc1cc2c(cc1OC)CN(Cn1nc(CN3CCCCC3)n(-c3ccccc3)c1=S)CC2 12557813 OHJMMYJXSGHGKG-UHFFFAOYSA-N 479.650 4.422 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12732458 QDCVSXRSUKXMMA-UHFFFAOYSA-N 464.587 4.223 0 40 JIAB O=c1c2c(-c3ccc(Br)cc3)csc2ncn1C[C@H](O)COc1ccc(F)cc1 12747399 CVCLPOQNPDDBMT-INIZCTEOSA-N 475.339 4.467 0 40 JIAB CC(C)[C@@H](C(=O)NCc1ccccc1Cl)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873411 KTCXMOMIASAOKU-LVXARBLLSA-N 478.980 4.198 0 40 JIAB biogenic COCCN(C(=O)c1nsc(Cl)c1Cl)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13027205 PQWOWSAOJSBQCP-KRWDZBQOSA-N 474.385 4.478 0 40 JIAB CCOC(=O)CNC(=O)CSc1nc(CCc2ccccc2)nc2sc3c(c12)CCCC3 13027877 XJTNUGNABVZKRI-UHFFFAOYSA-N 469.632 4.127 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)COc1cc(C)cc(C)c1 13042410 RHEBRIHZKWEJCM-UHFFFAOYSA-N 461.628 4.198 0 40 JIAB COc1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4C)C3)n2)cc1OC 13083857 KQXZMPZRGZMCIT-INIZCTEOSA-N 477.970 4.284 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1 13124043 ITPWAQDXFKEHQU-IAGOWNOFSA-N 496.921 4.486 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1Br 13139611 RJXOCWHUHBELGK-UHFFFAOYSA-N 483.347 4.445 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCC(C)C)ccc2C)cc1Cl 13145576 OSDGQAYJIYKBIR-UHFFFAOYSA-N 454.976 4.242 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4F)cc3)nc2s1 13368233 ALFCVKVAUMCKCK-UHFFFAOYSA-N 452.511 4.320 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507763 LKSYMLIUOJPAQU-RUZDIDTESA-N 477.536 4.372 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCOCC1 14008788 BQAGNSOLELJRGW-XKZIYDEJSA-N 495.988 4.390 0 40 JIAB Cc1ccc(Cn2ncc3c(C(=O)N4CCN(C(=O)c5ccccc5Cl)CC4)cc(C)nc32)cc1 14141436 OZHDQZAVETXFOE-UHFFFAOYSA-N 487.991 4.348 0 40 JIAB C[C@H](C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)n1c(=O)oc2ccccc21 14318765 FMKXBKYLDZBUQX-QGZVFWFLSA-N 456.477 4.464 0 40 JIAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)ccc1Cl 16297850 CFLHTCKSSIVEOI-UHFFFAOYSA-N 466.893 4.432 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1C 17053170 MFJHRYHWKRNOFV-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938065 BORFLQGTEOLIIB-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(Cl)cc1 20021251 UJMPMYFQZPKVFZ-QGZVFWFLSA-N 450.988 4.161 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2Cl)N2CCN(C3CCCC3)CC2)cc1 20141502 NXUFLCBISRVMAG-DEOSSOPVSA-N 467.017 4.033 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1Cl 20460279 ZGCRMJBEJBMJQH-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc2)cc1OC 20733843 UASSIPXYUYZXJZ-UHFFFAOYSA-N 488.584 4.363 0 40 JIAB Cc1nc2sc([C@@H](c3ccccc3Cl)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22627065 VFWZQPXVONURES-HXUWFJFHSA-N 453.999 4.365 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3cc(C)on3)CC2)cc1Cl 22806627 MLGPJDGLJDMWGZ-HSZRJFAPSA-N 454.958 4.143 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)c(C)n2n1 23055313 GIJVZAZEYXEKOK-IBGZPJMESA-N 472.684 4.047 0 40 JIAB COC(=O)c1ccc(COC(=O)c2cc(Cl)c(N3C(=O)c4ccccc4C3=O)cc2OC)cc1 25424778 IWLDOEDNIKQUPS-UHFFFAOYSA-N 479.872 4.293 0 40 JIAB CN(c1ccc2sc(C(=O)NCc3cccnc3)cc2c1)S(=O)(=O)c1ccc(F)cc1 28209061 PHASCZKFUYWBKU-UHFFFAOYSA-N 455.536 4.191 0 40 JIAB Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(Cl)cc1 32622087 WCDGCJJITHCDSY-HSZRJFAPSA-N 466.965 4.331 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Sc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1Cl 32774474 HDIPCYLDDBPKLZ-LBPRGKRZSA-N 455.927 4.302 0 40 JIAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCc3ccc(C)cc3)nnc12 32986168 OQFAYHPVKVAYEP-UHFFFAOYSA-N 463.607 4.441 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccc([C@@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 33063333 YXFHIYDLTCPPIK-HXUWFJFHSA-N 479.455 4.177 0 40 JIAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3cccc(Cl)c3C)n(C)c(=O)c1n2C 33287701 NHFUOAAPGGLVNJ-UHFFFAOYSA-N 456.955 4.126 0 40 JIAB CCCOc1c(I)cc(C(=O)OCC(=O)c2ccccc2)cc1OC 33650884 JDDDOPLEBRYIDJ-UHFFFAOYSA-N 454.260 4.128 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 35334982 CCHUJEALSGZFGH-VIFPVBQESA-N 485.709 4.427 0 40 JIAB COc1cc(CN(C)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)ccc1OCc1ccccc1 35392751 DWCLCUMWKCMRIH-NIYFSFCBSA-N 451.567 4.164 0 40 JIAB CCCC[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 36055847 NNYGXAAMUGIMTC-NOTUOJBMSA-N 453.579 4.373 0 40 JIAB COc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(Cl)cc5)c(=O)[nH]c4c3)n2)cc1OC 38487743 GKGAFSMSABVMAU-UHFFFAOYSA-N 490.903 4.126 0 40 JIAB CCOc1ccc(NC(=O)c2cc3ccc(F)cc3nc2C)cc1S(=O)(=O)N1CCCC1 40020217 JSFRLBFTGLBXTE-UHFFFAOYSA-N 457.527 4.118 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44948701 KJCUCQAANMSRDB-HRAATJIYSA-N 483.030 4.415 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)C(=O)[C@H]2C)cc1 49590139 NCYFNRGPZHDMGQ-MRXNPFEDSA-N 493.951 4.047 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 58864859 RIRNBHABWSXFDB-FCKOQQNDSA-N 456.592 4.389 0 40 JIAB Cc1noc([C@H](NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c2ccccc2)n1 62625880 HJLRGCQTVKFJDN-QGZVFWFLSA-N 491.392 4.332 0 40 JIAB COc1ccc(-c2nc(CC(=O)N3CCC[C@H](c4noc(C(C)C)n4)C3)cs2)cc1OC 72232214 CUFQARVJQJXDJJ-INIZCTEOSA-N 456.568 4.282 0 40 JIAB OC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@H](C1)N2Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 72341218 FVNJRXCKQBMIPY-NHJWOMDBSA-N 473.451 4.499 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)c(C)c1 89568844 QEIJYRCBIWRLMK-RUZDIDTESA-N 495.620 4.437 0 40 JIAB COc1ccc(C2=NO[C@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)cc1OC 100204706 KUFVPMFFUDQHPY-RRLNQGFRSA-N 468.509 4.032 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(NC(=O)C(F)(F)F)c1 138949173 ATPPYFNORCKYIG-UHFFFAOYSA-N 459.218 4.054 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 222641822 RMWSAFQKGNOUSQ-RBUKOAKNSA-N 450.560 4.083 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 222692874 KCLQBDKIIPTOLN-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc2c(c1)CCCC2 223070434 WEBDJPVIXTUNMH-QHCPKHFHSA-N 456.608 4.240 0 40 JIAB CCSc1nnc(NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 223206285 TZLDLMBLEDZYDS-UHFFFAOYSA-N 469.441 4.142 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 223802112 GZWFUDFFXQWBLV-INIZCTEOSA-N 481.014 4.413 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 224006366 IUXLETLJNYSREL-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224615452 QXJJDYFMODMLQG-UHFFFAOYSA-N 452.576 4.382 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224795918 CTYZXFUANJVKRA-NRFANRHFSA-N 498.476 4.450 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)c1ccc(F)c(Cl)c1 224810176 LLTXFAHIESLXPY-UHFFFAOYSA-N 490.984 4.392 0 40 JIAB CCOc1ccc(C(=O)N(C)Cc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224826072 NEXGAVOAPMBYPO-UHFFFAOYSA-N 466.603 4.487 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225403593 CBDGGDDUNQHIKL-WOJBJXKFSA-N 456.583 4.195 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Cl 225549593 WXDNEXUKQLUJGS-CQSZACIVSA-N 485.389 4.210 0 40 JIAB FC(F)(F)c1cccc(N2CCN(C3CCN(C[C@H]4COc5ccccc5O4)CC3)CC2)c1 252495201 ONFGVUVTQXNLMD-QFIPXVFZSA-N 461.528 4.132 0 40 JIAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccccc3CN3CCOCC3)C2)n1 257210848 BWJWSXGVLIWAKU-QHCPKHFHSA-N 472.589 4.429 0 40 JIAB Cc1cccnc1Nc1cc(CC2CCN(CC(=O)Nc3c(F)cccc3F)CC2)ncn1 257332112 XVUSFTWUPQPVCP-UHFFFAOYSA-N 452.509 4.095 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 408584405 PKBGFWNALCKNAV-LJQANCHMSA-N 468.575 4.012 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)CCc3ccccc3)CC2)cc1Cl 408585556 ZQAKUIDCWFHZAR-GOSISDBHSA-N 479.042 4.277 0 40 JIAB COc1cccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)n(NC(=O)C(=O)NCCC(C)C)c12 408602745 FNAWRJUDHJGYRP-UHFFFAOYSA-N 491.375 4.441 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 408620411 JNFVFTIAZFNVRA-GFCCVEGCSA-N 464.893 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2OC)cc1 408630013 MEVNQMGHTHOFOP-FQEVSTJZSA-N 482.602 4.037 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408657579 INJLKPGVXVHNKK-SFHVURJKSA-N 484.508 4.153 0 40 JIAB C[C@@H](NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 408673058 YGFGWVRIXQTLQA-CYBMUJFWSA-N 456.848 4.498 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@@H]2C1 408674081 YIIALVUYBDQRIT-YAJHFMINSA-N 480.948 4.224 0 40 JIAB CCc1c(O)nc(SCC(=O)Nc2ccc3c4c(cccc24)CC3)n(-c2ccccc2)c1=O 408887209 MOFJOGYYYZEAHK-UHFFFAOYSA-N 457.555 4.483 0 40 JIAB COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccc(F)cc1 408924934 PPVLCQWLNAKTCU-NVNXTCNLSA-N 484.290 4.157 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057156 JCNFRBYQNFSNQB-NLQUBQHVSA-O 487.338 4.157 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 409212110 OYVYVEHCTFLLEO-JHDSZEHQSA-N 498.557 4.091 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1cccn1 585271129 JTDNOBIRNJIWEI-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB CCC(=O)N1CCO[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N(C)Cc2ccccc2)C1 585287148 UXAHAVATMZSLHV-VWLOTQADSA-N 458.986 4.084 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCCN3CCOCC3)cc2)c(OC)c1 639401672 DQZDPHPXVPAVAP-MHZLTWQESA-N 489.572 4.186 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3ccccc3OC)Cc3ccccc31)N2C 643577546 SRYUTRJPIWZOJV-PKTZIBPZSA-N 479.621 4.102 0 40 JIAB O=C1CN2CCN(C(=O)Nc3ccccc3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594692 LLIBVVAGUFOJMC-HXUWFJFHSA-N 478.499 4.181 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)cc(C)c1Cl 2037912591 PDSHVDIGUNXCLM-QFIPXVFZSA-N 473.969 4.361 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)c2ccc(C)cc2)cc1OC 678216 NYYHHPUDINMGOM-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c1 914679 VNQGKLJDXWLDOX-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2cccs2)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 1346114 IBFZXZDFDRQQGY-HSZRJFAPSA-N 483.016 4.483 0 40 JIAB Cn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCc1cccc(Cl)c1 1388278 ZDZGJCZFIGRGMB-UHFFFAOYSA-N 487.832 4.002 0 40 JIAB O=S(=O)(c1ccc(NC(=S)Nc2ccccc2-c2ccccc2)cc1)N1CCOCC1 1425385 CXAXGMCDADWDAE-UHFFFAOYSA-N 453.589 4.183 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)cc1 2093726 PLBFLYWTDSQXKY-XMMPIXPASA-N 463.511 4.035 0 40 JIAB biogenic CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1 2096428 IDZGCRJCHQXFPW-PPNCUWOSSA-N 457.574 4.155 0 40 JIAB biogenic Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 2115702 LAUARWGOJWNJGV-UHFFFAOYSA-N 458.514 4.089 0 40 JIAB biogenic COc1ccc(OC)c(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)c1 2349378 SGVXHJFKCCDRHJ-UHFFFAOYSA-N 459.531 4.165 0 40 JIAB CCC[C@@H](CNC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccc(Cl)cc1Cl 2640891 LPEVPBINNKAHCU-HNNXBMFYSA-N 490.387 4.406 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 2909187 SPTHNLKLFVDWAB-UHFFFAOYSA-N 495.582 4.365 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccc(N(C)C)c2)sc2c1CC[C@@H](C)C2 3315648 UWNDURQWIBMJJU-CABCVRRESA-N 458.580 4.300 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1 3348047 HYDXZCLLXLUQOA-UHFFFAOYSA-N 471.586 4.451 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 4121728 YDYCALLFBMEBSC-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6193216 AXGWFDCQLYCDEF-UHFFFAOYSA-N 466.651 4.145 0 40 JIAB CCCCNC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 8694513 LSVNKSNNYYNAGT-RBUKOAKNSA-N 457.987 4.283 0 40 JIAB COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1 8764549 OIQMTJDZZGDMID-HFJWLAOPSA-N 489.572 4.397 0 40 JIAB biogenic O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 8882754 RNUPFVPZQSYRAF-UHFFFAOYSA-N 477.611 4.251 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1 8904403 WGUFPKSYDNIXLK-UHFFFAOYSA-N 454.752 4.252 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(C)cc2)c(C)c1 9010601 HUEXEQFLJXXAJT-UHFFFAOYSA-N 466.607 4.440 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccccc2F)CC1 9063535 IPWNYNJIDKJSTG-UHFFFAOYSA-N 473.614 4.241 0 40 JIAB CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 9166212 HFVDJJXWFCKDCV-UHFFFAOYSA-N 453.358 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(Br)s2)c1 9245838 JYCQTJOEETWUCN-UHFFFAOYSA-N 486.457 4.394 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9295187 HWMAHYRXUJWDGX-DHIUTWEWSA-N 473.558 4.264 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 9359911 UUBOYYYPLWFROF-KIHHCIJBSA-N 485.927 4.110 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3cccs3)c2=O)=N1 9494229 AYJULUGMTOHBOQ-YMFQVDJJSA-N 477.636 4.305 0 40 JIAB Cc1ccc(-c2nnc(CCC(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)o2)cc1 9500637 QPOIIVAVSKMOAG-UHFFFAOYSA-N 490.585 4.437 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3O)c3ccccc3C2=O)c1 9562288 IQRYQQKMLLMHHR-XLNRJJMWSA-N 491.569 4.063 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)s2)cc1 9665657 HYVCGIOHZGDANC-LLVKDONJSA-N 486.600 4.302 0 40 JIAB CC[C@H](C)n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nc2ccccc2c1=O 9798623 QCFDITOGZPBWAZ-HOTGVXAUSA-N 450.564 4.224 0 40 JIAB CCOc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccccc2)cc1 10449696 YTLSSZVCRCOGMK-IBGZPJMESA-N 450.560 4.258 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)COc1ccccc1C(=O)Nc1ccccc1 10733133 DPKGYDMUVLPZSE-UHFFFAOYSA-N 485.462 4.434 0 40 JIAB CC(C)OC(=O)C[C@H](NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1Cl 10738598 LJCWORPVDGSOOI-IBGZPJMESA-N 473.982 4.302 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1sc(-c2ccc(F)cc2)nc1C 10759248 NPOMNYBGAYBEKE-UHFFFAOYSA-N 454.527 4.317 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)NC[C@H](c1ccccc1Cl)N1CCCC1 12558000 FZMGAQZFHQREJU-OAQYLSRUSA-N 456.015 4.275 0 40 JIAB COc1ccccc1[C@H]1CN2C(=O)CN(CCCOC(C)C)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12875051 AECNFRQRGCYHSB-PIKZIKFNSA-N 475.589 4.023 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)sc2c1CC[C@H](C)C2 13146459 GYWJWCMPKWTOTF-LBPRGKRZSA-N 469.592 4.304 0 40 JIAB CCOc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)cc3n2)cc1 14269715 GBZNJGBTXHHDAO-UHFFFAOYSA-N 461.547 4.263 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)OC(=O)c2cc3ccccc3cc2O)ccc1C 14358483 JFYJPEKWBDOQDY-KRWDZBQOSA-N 484.574 4.068 0 40 JIAB COc1cc(/C=C2\S[C@]3(NC2=O)Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)ccc1O 14904546 PRIRKPBUWKNSQZ-LRYHEJMWSA-N 471.538 4.460 0 40 JIAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 15161308 LFHIPZFYAUCUNV-UHFFFAOYSA-N 481.581 4.356 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 15228120 PIRPOIMLCMINCV-UHFFFAOYSA-N 457.508 4.086 0 40 JIAB CCCn1c(CCC(=O)NC2CCCCCC2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 15617578 FYPAKTZRDQOYCC-UHFFFAOYSA-N 460.644 4.002 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cccn(Cc3ccc(Br)cc3)c2=O)cc1 15882892 CNKGWJUXXUYYRY-UHFFFAOYSA-N 455.308 4.088 0 40 JIAB COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccccc2)cc1OC 16227342 WCVOCVZIELQZJA-JOCHJYFZSA-N 483.586 4.252 0 40 JIAB Nc1nonc1C(=O)NCCNCc1c(OCc2ccc(Cl)cc2Cl)ccc2ccccc12 16525902 XBIPXCRQYYURAD-UHFFFAOYSA-N 486.359 4.210 0 40 JIAB CCCC[C@](CC)(CCCNS(=O)(=O)c1ccccc1)CNS(=O)(=O)c1ccccc1 16637646 DVBVFQBDFCIYBW-HSZRJFAPSA-N 466.669 4.310 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc2O)cc1 17308145 ZEYQNDVLZQQKAP-UHFFFAOYSA-N 493.994 4.106 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(S(=O)(=O)c2cccs2)CC1 19867517 ZFYCTXDLXSAPHA-UHFFFAOYSA-N 463.806 4.203 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(F)c2)C1 20017558 DUSHUSHDPNQMLU-ZDUSSCGKSA-N 458.914 4.056 0 40 JIAB O=C(Nn1c(=S)[nH]c2sc(Cc3ccccc3)cc2c1=O)c1ccc(Br)o1 20522947 PUSGRHXNIUPBRP-UHFFFAOYSA-N 462.350 4.451 0 40 JIAB CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1OCC 20672266 YYJPBAMAQHKBRP-HSZRJFAPSA-N 451.523 4.312 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 21770433 YUTZNVVGSVKTOK-UHFFFAOYSA-N 451.957 4.120 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)c(C)c2)cc1 22537190 PWINZJLTKWCDLW-SFHVURJKSA-N 456.539 4.500 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 22699174 BMHWJMPOEYSQCJ-DHLKQENFSA-N 493.629 4.020 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1 22705260 AGGKCNWOPUTLMD-UHFFFAOYSA-N 469.348 4.300 0 40 JIAB COc1cc(CN(C)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1OCc1ccccc1 23817729 YUNPLJMDSOXQDH-UHFFFAOYSA-N 451.567 4.164 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)C2=NN(c3c(F)c(F)cc(F)c3F)C(=O)CC2)c1 24041457 LKPCJZZGMKAMFP-UHFFFAOYSA-N 453.392 4.162 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN([C@@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1 26599569 FCEBYOJHXVSTAQ-ZWKOTPCHSA-N 485.535 4.352 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CNC(=O)NCc1ccccc1 27105760 QWMXJBWVLXZLAH-UHFFFAOYSA-N 456.340 4.167 0 40 JIAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C(=O)NC[C@@H]4CCCO4)CCC5)no3)ccc2O1 27995213 UXZZBHLJJQYOJG-YOEHRIQHSA-N 493.585 4.376 0 40 JIAB O=C1CCCc2[nH]c(=O)c(C(=O)N3CCN(Cc4ccc(-c5ccccc5Cl)s4)CC3)cc21 29255786 CEEPVSSXVIQOOZ-UHFFFAOYSA-N 482.005 4.234 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc(Cl)c1OC 32891442 JZNQBOHKZQYCJS-RMKNXTFCSA-N 482.968 4.073 0 40 JIAB Cc1cc(CN2CCN(C(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)CC2)no1 32907401 STWDUCCLOROEOG-UHFFFAOYSA-N 451.914 4.040 0 40 JIAB O=[S@@](CCSc1nnc(N2CCOCC2)n1-c1ccccc1)c1cc(Cl)ccc1Cl 32935010 XPFQFZSJRCKDAQ-SSEXGKCCSA-N 483.446 4.311 0 40 JIAB COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4ccc(OC)c(OC)c4)ncnc23)cc1 33169969 CDCJCAFBSHZXNW-UHFFFAOYSA-N 450.520 4.382 0 40 JIAB O=C(CCCc1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O 33469801 YOULIMADOBTHSY-DEDYPNTBSA-N 495.582 4.200 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@@H](c6ccco6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 35053004 CKDGPSZNZCCFFV-JEBSLRSFSA-N 464.568 4.016 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(SCc3ccc(N4CCCC4=O)cc3)nnc12 35529108 BOIJDFIYTNNUEG-UHFFFAOYSA-N 453.593 4.325 0 40 JIAB COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1 36370313 GZNGDMJKPPWYSD-NLFFAJNJSA-N 485.675 4.295 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)c1C 36790587 PWDLTRALCIRLDZ-UHFFFAOYSA-N 475.661 4.448 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 40071953 LPLSOMANBYZMPB-FQRUVTKNSA-N 474.586 4.349 0 40 JIAB COc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1OC 44949216 PXEOYXRSOKEFTK-XMMPIXPASA-N 452.532 4.001 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(N3CCCC3)nc2c1 48990388 OMMCHPXDXYZYAV-UHFFFAOYSA-N 472.520 4.064 0 40 JIAB Cc1cc2nn(CC(=O)Nc3ccc(Cl)cc3F)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226452 CLBASGIDUOQLNF-UHFFFAOYSA-N 479.821 4.316 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286942 ATWOEFGNSAWQIG-DEOSSOPVSA-N 463.603 4.369 0 40 JIAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2ccccc21 68713256 IJASZPOTSQUGHL-VWLOTQADSA-N 451.906 4.235 0 40 JIAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 96336023 BXUNMOSEPPQQHC-UGKGYDQZSA-N 471.893 4.159 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCc1ccccc1)O2 98087173 CDLSNZRSQLYVLR-RUZDIDTESA-N 478.614 4.299 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nc(-c3ccc(OC)c(F)c3)no2)c1 98211396 RJYUSLWCNDSZPY-UHFFFAOYSA-N 452.442 4.009 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(N(C)C)cc4)n12)CCCC3 100362261 BAGKLHZWRMVCIH-UHFFFAOYSA-N 452.609 4.323 0 40 JIAB Cn1c(C(=O)O)c([C@@H](C(=O)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 109998876 WMOVRLLCMVLTOF-MHZLTWQESA-N 483.568 4.409 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1 222570408 CVSCISHPHIWXNQ-SFHVURJKSA-N 492.648 4.022 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)c3ccc(C)c(C)c3)C2)cc1Cl 222606363 UMYHEWCXEXDVJU-GOSISDBHSA-N 465.015 4.419 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223481407 FBCBGVDGMYGBNR-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223509413 GQSKYEYAHJCWDP-GOTSBHOMSA-N 455.543 4.138 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223671078 JGSOGJYPGGSOOC-NHCUHLMSSA-N 485.949 4.229 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2cc(C)cc(C)c2)cc1OC 223726611 WKUCMUNRMOTNLC-UHFFFAOYSA-N 474.623 4.212 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223807388 XTQJWBFJERTBNB-HSZRJFAPSA-N 498.023 4.440 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 224009545 KYKLHESEPJBZAR-UHFFFAOYSA-N 465.015 4.186 0 40 JIAB Cc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NCC(C)C)c1 224158479 HPAWOOYLCMPIPQ-HXUWFJFHSA-N 457.574 4.298 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224505524 IJQOLLBPIHRFLL-NRFANRHFSA-N 483.392 4.333 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224733437 MFTPPQLQSMRVTN-KRWDZBQOSA-N 489.410 4.095 0 40 JIAB C[C@@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224813080 IRKVSAKAQPLFMR-AWEZNQCLSA-N 479.027 4.479 0 40 JIAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1 224853001 DERRXUWADGKRFW-UHFFFAOYSA-N 494.613 4.281 0 40 JIAB CCOc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224977028 INRISXPUYDEZJK-QNGOZBTKSA-N 466.559 4.251 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)C1(c2ccccc2)CCOCC1 225853317 DFZBPTRIXLTKJN-UHFFFAOYSA-N 456.340 4.206 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@H]([C@H]5[C@@H](c6ccco6)c6sc(=O)[nH]c6S[C@H]54)[C@H]3C2=O)cc1 256055337 CKDGPSZNZCCFFV-JTWOFWSOSA-N 464.568 4.016 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(CCc1ccccc1)C(=O)O2 257221746 DQIWTIXKSCRDGK-NDEPHWFRSA-N 472.589 4.300 0 40 JIAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4ccc(C)cc4OC)C3)o2)c1 257242687 IDSBIDWHHWJBFF-HXUWFJFHSA-N 450.535 4.376 0 40 JIAB CN1CCN(c2cc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cncc5ccccc35)C4)ccn2)CC1 257260389 LCQNOPVTOXSIED-DQEYMECFSA-N 455.606 4.008 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)c2ccccc2)c1 257272971 NERQCEPUFDHDPE-RPLLCQBOSA-N 484.600 4.294 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)cc1 260790516 CEFQTIRMYQECKD-SBUREZEXSA-N 458.530 4.334 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1 260822938 CZMCDLXQGCCKJQ-MSOLQXFVSA-N 491.451 4.444 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1 260845746 XKBFYHKEUDBQFA-NRFANRHFSA-N 474.648 4.372 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1 408622349 NHBMURDLFKTYBK-UHFFFAOYSA-N 479.813 4.420 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(Cl)ccc2OC)cc1 408645439 KRGKCCCSAWKYEI-UHFFFAOYSA-N 490.940 4.206 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c(C)c2)CC1=O 408647724 XHYXZRKLLSPVTE-VZGVRVRRSA-N 488.584 4.442 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)cc1 409056882 FBVBQHREEWKUKS-LMOLPZMTSA-O 477.382 4.082 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3)CC2)cc1)c1ccccc1 409227130 PCHZIWWMPIIXPV-QFIPXVFZSA-N 477.630 4.008 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)n1 409354350 CUUUKWKJOCXKDR-MRXNPFEDSA-N 479.031 4.091 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccc(F)cc2)cc1 409383822 JKSLJWVORKPDPW-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)[C@H]4CC[C@H](C(F)(F)F)NC4=O)cc3s2)s1 588111628 UGIXMGLXOCJCNU-IAQYHMDHSA-N 482.509 4.314 0 40 JIAB CC(C)[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)c1nc2ccccc2n1C 604419568 HDAJMSDICDSRMF-AHKZPQOWSA-N 493.567 4.202 0 40 JIAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCn3ccnc3C)C[C@H]2Oc2ccccc2C1=O 643582339 SWYZUMVGTFMJQF-CLJLJLNGSA-N 496.652 4.073 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccccc1Br 670650 OCOHUINQAWRTQN-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)N2CCCCC2)cc1 1221490 HDDIRMPBDHDTFT-UHFFFAOYSA-N 452.580 4.268 0 40 JIAB Cc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)cc1 1363336 XJLYMSMWOWFVTD-MRXNPFEDSA-N 462.369 4.376 0 40 JIAB COc1ccc2c(c1)c(C(=O)CN1CCN(c3ccccn3)CC1)c(C)n2Cc1ccccc1 2257224 PDKGRTRMPFCRAL-UHFFFAOYSA-N 454.574 4.407 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2nc3c(cc2c1=O)COC(C)(C)C3 2371759 ASKKDMPQMISRDK-UHFFFAOYSA-N 458.971 4.047 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)c1O 2434687 PLYDCABCRXEJJD-SJJVXOANSA-N 480.589 4.341 0 40 JIAB CCC[C@H](CNC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccc(Cl)cc1Cl 2663319 QEZRRYXBKJUCSV-VLIAUNLRSA-N 452.334 4.377 0 40 JIAB COc1ccc2nc(N[C@@H](NC(=O)OC[C@@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1 3163998 SLXYBOIPZUJNGQ-GWCFXTLKSA-N 454.763 4.318 0 40 JIAB O=C(O)C[C@@H](NS(=O)(=O)c1cc(Br)ccc1Br)c1ccccc1Cl 3316001 QDFGGPQJRVAZFT-CYBMUJFWSA-N 497.592 4.359 0 40 JIAB COc1cc2cc(CN(Cc3ccco3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC 6239446 NRKQFCOKZKODRD-UHFFFAOYSA-N 477.586 4.258 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CCOC)cc1 6480741 ISCRTNXFQMOINY-UHFFFAOYSA-N 498.605 4.288 0 40 JIAB COc1ccc(OC)c(-n2c(/C=C/c3ccc4c(c3)OCO4)nc3cc(OC)c(OC)cc3c2=O)c1 6924681 QJALJDFYTJJSRW-UXBLZVDNSA-N 488.496 4.319 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)CC1 8613943 RVIMTSPNNTWJAQ-UHFFFAOYSA-N 496.032 4.362 0 40 JIAB aggregator NS(=O)(=O)c1ccc(CNC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 8755663 FMWNKMQHMYGEKH-UHFFFAOYSA-N 479.583 4.065 0 40 JIAB COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)c(C)c(C)c24)CCC(C)(C)O3)c(OC)c1 8791375 MIKXAXXTEVQASP-UHFFFAOYSA-N 481.545 4.226 0 40 JIAB biogenic CCc1ccccc1N(CC(=O)NCc1ccccc1)C(=O)CCC(=O)Nc1cc(C)ccn1 8995223 AFYPIISSYYUJPP-UHFFFAOYSA-N 458.562 4.021 0 40 JIAB COc1cccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccc2)c1 9282883 JFHMRPYYXBTDTH-XMMPIXPASA-N 494.569 4.017 0 40 JIAB CCCCn1c(N)c(N(C(=O)C(c2ccccc2)c2ccccc2)C2CCCC2)c(=O)[nH]c1=O 9315565 AIPUTLXYEJUPLJ-UHFFFAOYSA-N 460.578 4.027 0 40 JIAB COc1ccc2cc(CNc3ccc(OC)c(OC)c3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2c1 9319950 QEABGWBWTOIQHV-UHFFFAOYSA-N 491.519 4.417 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3nc(-c4ccccc4)cs3)nnc2N2CCOCC2)c1 9594390 ILMPEVZCDIZQTE-UHFFFAOYSA-N 492.630 4.267 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cccnc3)cs2)c1 9666079 AYZXVANVFGTSNO-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB C[C@@H]1CCN(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc2S1 9728780 YEFSUEUXCWOUBY-MRXNPFEDSA-N 450.530 4.140 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)cc1OC 10012905 WGTMWSBDVCUSLJ-VZUCSPMQSA-N 467.591 4.102 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 10543409 HJBCRLVHWIUMKD-UHFFFAOYSA-N 465.015 4.132 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)N1CCc2ccccc2C1 11121347 REABPGSIVUFWDP-UHFFFAOYSA-N 483.387 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 11132455 HDCUKQQQPHRGIR-UHFFFAOYSA-N 478.614 4.325 0 40 JIAB COCCNC(=O)c1ccc(Cn2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1 12414613 FNNQHURMPQVMQB-UHFFFAOYSA-N 477.561 4.252 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCCSc1nc2ccccc2[nH]1 12520326 DJNANNYYVPNPBJ-UHFFFAOYSA-N 461.385 4.295 0 40 JIAB CC(C)CCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21 12525567 IDVKZSMBZNZZRU-UHFFFAOYSA-N 464.513 4.347 0 40 JIAB O=C([C@@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)c2ccccc2O1)N1CCCCC1 12549806 RCPMUNNPJKYALR-SANMLTNESA-N 466.541 4.446 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COc1ccc(C)cc1Br)n2C1CCCC1 12601442 WJTAXMZBAWNESX-UHFFFAOYSA-N 475.387 4.451 0 40 JIAB COc1ccc(NC(=O)c2cc(C)on2)cc1S(=O)(=O)Nc1cc(C)ccc1Br 12738982 QSKGBCPBUXDYKT-UHFFFAOYSA-N 480.340 4.116 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 12798150 ZZCBKLHWTPIWKT-LJQANCHMSA-N 460.527 4.049 0 40 JIAB C[C@@H]1CCc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12863131 YVSUYFWMSBLHJE-LJQANCHMSA-N 452.620 4.334 0 40 JIAB CN(CC(=O)Nc1cccc(F)c1)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12901278 UJQPXMRSYSHYGX-UHFFFAOYSA-N 472.870 4.206 0 40 JIAB CCn1c(C)cc(C(=O)Cn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)c1C 12978124 YHGSYHNJSOUJNS-UHFFFAOYSA-N 496.658 4.340 0 40 JIAB Cc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(Br)c1 12998096 SIPBHWVWSFMRMN-QPJJXVBHSA-N 471.351 4.377 0 40 JIAB O=C(Nc1cc(Cl)ccc1F)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 13012312 DMBWBGIXFKLHEZ-MRXNPFEDSA-N 461.740 4.033 0 40 JIAB O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1cccc(C(F)(F)F)c1)Nc1ccccn1 13027686 CKWJWSQQTBDUJJ-UHFFFAOYSA-N 476.499 4.301 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495707 ZFMQFGPCJIBKTO-FQEVSTJZSA-N 478.553 4.135 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1ccc(OCc2c(C)noc2C)cc1 14070600 VNENXVZNAWXNJJ-UHFFFAOYSA-N 480.952 4.352 0 40 JIAB COc1ccc(-c2nnc(SCc3csc(COc4ccc(F)cc4)n3)n2N)cc1OC 14672212 FEEZXRIHGWRUKE-UHFFFAOYSA-N 473.555 4.143 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)cc1 15438953 PTRAVDQSDQZGIH-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 15631106 VNRHIOLVXDLIBZ-UHFFFAOYSA-N 453.545 4.442 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CSc4ccccc4)cc3)nc2s1 15771496 SBSUOXYZGHDLJO-UHFFFAOYSA-N 494.598 4.362 0 40 JIAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 16496904 PLPOLYDSMPICKG-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(F)c(F)c4)ccc32)cc1 16954440 RKRCTABESQUWLD-UHFFFAOYSA-N 458.486 4.367 0 40 JIAB COc1ccc(Cn2c(C)cc(O)c([C@@H](c3ccccc3)N3CCN(c4ccccn4)CC3)c2=O)cc1 16993468 MQMGXGAMHBDRSE-GDLZYMKVSA-N 496.611 4.226 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)c1C 17208575 GTJLSKJEQOVKOT-UHFFFAOYSA-N 455.628 4.270 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)O[C@@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)c(C)n2n1 17218166 DXUWLTNSHSHYNS-KSKOPSKJSA-N 456.612 4.113 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Cl)cc3)oc2NCCCN2CCOCC2)cc1 19898474 CYOBZWGLJSNUGC-UHFFFAOYSA-N 475.998 4.270 0 40 JIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 19931162 MKTPLUDAFXQNFD-HXUWFJFHSA-N 466.456 4.373 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)Cc2ccccc2)cc1C 20013851 GHAGYSRPMXRGLU-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(C/C=C/c2ccccc2)CC1 20065223 BXGJWVSVJGUAIW-AHKGRUIUSA-N 480.996 4.266 0 40 JIAB O=C(NCc1ccco1)c1ccc2c(=O)n(-c3ccccc3)c(=O)n(Cc3ccc(Cl)cc3)c2c1 20237116 FRZHRXYIKDYKIS-UHFFFAOYSA-N 485.927 4.377 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20675646 RWBHRHZETBGQGY-PKTZIBPZSA-N 465.550 4.446 0 40 JIAB COc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431157 ORUFBGSPWHUKLK-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB Cc1ccc([C@H](c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCN(c3ccccn3)CC2)cc1 22698279 ACDSTCSZRMCSOQ-HHHXNRCGSA-N 470.573 4.119 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)C3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1 24117406 GKIOOLMZPRZMLX-UHFFFAOYSA-N 472.586 4.221 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN([C@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1 26599564 FCEBYOJHXVSTAQ-MSOLQXFVSA-N 485.535 4.352 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 27570244 DTWXYPSDKYUJNQ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB CC(=O)c1cc(C)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(C)cc2)ncc1Cl 32623894 LQVQAYLFYBIHLG-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCC[C@H]1c1nc2ccccc2s1 32722005 XSDOMTHXHFRBCK-VQTJNVASSA-N 485.631 4.230 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)NCc1ccccc1Cl 33265069 ASTRDLXUAJDLED-UHFFFAOYSA-N 480.977 4.457 0 40 JIAB COc1ccccc1OCCNC(=O)C1CCN(c2nccn3nc(-c4ccc(C)c(C)c4)cc23)CC1 33266683 KGYOXTZDIXBEIN-UHFFFAOYSA-N 499.615 4.433 0 40 JIAB COc1ccc(/C=C/C(=O)NCc2nnc(SCc3ccccc3Cl)n2C)cc1OC 33634467 NMNXFUBHVLFLCQ-PKNBQFBNSA-N 458.971 4.108 0 40 JIAB CCN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1 33705191 YHVOAKIINBEKGB-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 35123658 ZIBLQZQETGNFLE-ZENOOKHLSA-N 452.376 4.213 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3)cc2c1 35313468 QFFIASVJIZALKW-AREMUKBSSA-N 470.525 4.342 0 40 JIAB O=C(Cn1cccn1)Nc1ccc(OC(=O)Cc2csc(COc3ccc(Cl)cc3)n2)cc1 36397627 NWBNMXMFGOHDDM-UHFFFAOYSA-N 482.949 4.359 0 40 JIAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 38753028 CBXOYUNLYZRKFQ-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccccc3F)CC2)C1 44803770 JFLRIRFTCPKFHZ-HXUWFJFHSA-N 477.584 4.123 0 40 JIAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44874416 SWCPLNOSHAOHMQ-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)cc1OC 51317359 UJBQKBCLRMDXLP-AWEZNQCLSA-N 493.965 4.424 0 40 JIAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945740 XLRHMEXTLMCTAX-JOCHJYFZSA-N 457.933 4.131 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCn3cccc3[C@H]2C)c1C(=O)N1CCOCC1 57273806 SPDQHEZNGPPPRU-LJQANCHMSA-N 478.618 4.013 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc3)cc2)cc1 60390009 BESJNGUVMJRCAY-UHFFFAOYSA-N 452.532 4.218 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1C 67218412 QNPLMDWFNSYISO-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086831 WLTHKASRLBTGQR-HYQODAJXSA-N 468.597 4.414 0 40 JIAB Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102767930 FVKIUMNANHZUJM-MYGLTJDJSA-N 457.509 4.328 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(OC(F)F)cc3)C2=O)cc1 102864829 NIFZWSXERABNCS-FDFHNCONSA-N 466.440 4.348 0 40 JIAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(N)=O)C(=O)O)C2=O)cc1 110708505 WYLCPXOTGCYINL-UFSZVFTQSA-N 478.636 4.346 0 40 JIAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 139117152 JIJAAKVWXCRDBB-CHWSQXEVSA-N 497.905 4.276 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(Br)c1O 214676409 ZFSILCICMPMWDB-MHWRWJLKSA-N 477.336 4.228 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c1OCC(=O)O 215098352 FDMRPIJSIDKWDZ-CXUHLZMHSA-N 478.320 4.158 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 222681845 WAQDEOBEXXXECW-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB C[C@@H](C(=O)NCCc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222725460 MBGZLFFREKLDKL-FQEVSTJZSA-N 450.966 4.495 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223231992 CMTZVPZXXDCRDA-JOCHJYFZSA-N 461.537 4.273 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc2ccccc12 223563946 LQYCIHGECIHFSA-UHFFFAOYSA-N 472.979 4.416 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 223580925 HQSRDQFJNXFUPT-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223669828 OPLUYFPFQHKZBC-GOSISDBHSA-N 461.400 4.307 0 40 JIAB C[C@@H](C(=O)NCCOc1ccccc1Cl)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779853 OMTUMIRXHQZPBS-SFHVURJKSA-N 488.993 4.482 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1C 224010878 DXXGIFKDCYMGLW-PKTZIBPZSA-N 450.564 4.052 0 40 JIAB Cc1cc(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc(C)c1Cl 224386067 CDXFCHAWJGOONK-LJQANCHMSA-N 495.041 4.094 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C(C)(C)C)cc3)CC2)cc1 224635506 BJNZRPHOTUKZMP-UHFFFAOYSA-N 490.691 4.302 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1nnc(-c2ccccc2)s1 225239200 JCNKSHQXSHGGDW-UHFFFAOYSA-N 450.545 4.039 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)C)cc1Br 225433169 LLZHUKWJTTYJFC-OAHLLOKOSA-N 465.363 4.254 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Cl 225441910 KSXPHLANMFCTKF-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB CCc1ccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1 225840172 RAKMHUHEPUCHLZ-UHFFFAOYSA-N 456.659 4.034 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC(C)CC3)n2)cc1 225931252 NOBYUNHJSRFPED-UHFFFAOYSA-N 481.651 4.149 0 40 JIAB CCCS(=O)(=O)N1CCC[C@H]1c1ccc(C(=O)O)c(CCOc2ccc(Cl)c(C)c2)n1 257204396 AUJNFBHSOVCBSF-NRFANRHFSA-N 466.987 4.240 0 40 JIAB O=C(N1CCC[C@@H](Cc2cn3ccnc3cn2)CC1)C1(c2ccc(Cl)cc2)CCOCC1 257231129 GFJUWJTZLSYOGY-LJQANCHMSA-N 452.986 4.302 0 40 JIAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)on1 257245406 IPIJKYZFOJATOP-REWPJTCUSA-N 453.583 4.185 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O 260892701 DKXQHTTUDJXCGM-GFCCVEGCSA-N 450.866 4.340 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)c1 408552802 NYOFJBQYTWINOF-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)c(Cl)c1 408583262 GQOBVNOXTBKPNC-UHFFFAOYSA-N 472.994 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)CCc2ccccc2)cc1 408612558 SMSZQMYXMSNAOF-HSZRJFAPSA-N 464.631 4.366 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)sc2c1CCC2 408620659 QCXMBVYCTMSCPC-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1 408636059 QECZBCOMFDWLAB-UHFFFAOYSA-N 464.893 4.373 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408642622 PFOYVBDNRQBDGE-PKOBYXMFSA-N 454.482 4.002 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408656997 ICQIQYGAZRNPJJ-CEMLEFRQSA-N 474.557 4.250 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccccc1 408658448 OCHGHBGAIQJHHW-URFUVCHWSA-N 477.347 4.218 0 40 JIAB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 408664226 OEKLNNIBZFIKGR-QIYQJNJFSA-N 489.307 4.136 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408671168 SYSHLEINLRUEJM-CTUHWIOQSA-N 482.536 4.478 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1 409145032 PCERWTHUQDODSP-UHFFFAOYSA-N 493.629 4.469 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C1=O)Nc1ccccc1F 409209565 GNCQIGKOQYRHDW-LPYMAVHISA-N 463.440 4.075 0 40 JIAB COc1cc([C@H](CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c2oc(C)cc(=O)c2O)ccc1O 524729828 LGEDGAZCSQUEMY-XDHUDOTRSA-N 491.544 4.280 0 40 JIAB biogenic COc1ccc(CN(CCc2ccc(F)cc2)C(=O)COc2c(OC)cccc2C(=O)O)cc1OC 585263959 QJIYRPNZVJUEEK-UHFFFAOYSA-N 497.519 4.200 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913544 VVCBKDWKYJOBAC-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)NCc1ccccc1 1335810 UDRKVQRWPOIKKR-UHFFFAOYSA-N 487.556 4.466 0 40 JIAB COc1ccc(CCNC(=S)N2CCC[C@H](c3nc4cc(C)c(C)cc4[nH]3)C2)cc1OC 1350157 VLSSRAMRRYDBKQ-IBGZPJMESA-N 452.624 4.494 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2cc(OC)c(Cl)cc2OC)sc2c1CCCC2 1431556 ZMSSRCSRNDAFLQ-UHFFFAOYSA-N 459.973 4.275 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2147037 VKXHEBAXIVIVBZ-MWTRTKDXSA-N 471.575 4.325 0 40 JIAB biogenic O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1cccc(Br)c1 2234461 JWHGLZWSYGDJQE-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB CCOC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1cccc(C(F)(F)F)c1)C(F)(F)F 2274919 SLLCDGVIRRTCFE-SFHVURJKSA-N 464.362 4.378 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCC1CCCCC1 2651759 TTZUYITWQSLXPI-UHFFFAOYSA-N 450.564 4.452 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cccc(Br)c2)cc1 2982702 WKEDETYMEKEZQR-CSODHUTKSA-N 477.424 4.258 0 40 JIAB O=C(c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1)N1CCc2ccccc2C1 3051957 WJJADDAQOWRRDZ-UHFFFAOYSA-N 471.538 4.035 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccccc1 3294801 JVMHFVAOCYEBHW-GOSISDBHSA-N 497.580 4.464 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1c(Cl)cccc1C(F)(F)F 3365146 ZIQBZCLRTOXPAW-UHFFFAOYSA-N 457.865 4.382 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 3467860 QPINQCGNVHBUJT-UHFFFAOYSA-N 482.558 4.089 0 40 JIAB COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)sc2c1 3503930 HIJGXZZHENSXRI-UHFFFAOYSA-N 453.545 4.382 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2Cc2ccccn2)cc1 4762330 PSDQNPACRIIRRA-QHCPKHFHSA-N 490.585 4.020 0 40 JIAB CCOC(OCC)C(=O)N[C@H](Cc1ccccc1NC(=O)c1ccccc1)c1ccc2c(c1)OCO2 5082318 OWSYCUKAVMKVEA-HSZRJFAPSA-N 490.556 4.467 0 40 JIAB Cc1ccc(NC(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1Cl 6163577 OHSAOEOTOZANBC-QFIPXVFZSA-N 476.916 4.038 0 40 JIAB O=C(Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2 9103675 NMCIMHKEHOYSEU-SFHVURJKSA-N 461.543 4.129 0 40 JIAB CC(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9424554 ZNKWFTDFKJTCSK-HXUWFJFHSA-N 480.424 4.167 0 40 JIAB CCOc1ccccc1C(=O)[C@H]1C(c2ccc(OC)cc2OC)=NO[C@@]12C(=O)Nc1ccccc12 9451227 WFGVITFPQRBDID-YIXXDRMTSA-N 472.497 4.184 0 40 JIAB Cc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)Nc1ccc(Cl)cc1 9455297 UBPVWCATOPEYCD-UHFFFAOYSA-N 468.966 4.458 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)COc1ccc(N2CCCC2=O)cc1)c1ccccc1 9465777 RFOBBGLPPDPOCI-LJQANCHMSA-N 457.530 4.322 0 40 JIAB C[C@@H](Nc1ccc2c(c1)CCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9468074 NVMUITJOTANPLU-MRXNPFEDSA-N 462.015 4.442 0 40 JIAB C[C@@H](OC(=O)CN1CCCCCC1=O)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9493214 IPPPDOAVKADFKR-QGZVFWFLSA-N 465.575 4.160 0 40 JIAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9593606 OQLZONJQKTZLIE-UHFFFAOYSA-N 493.610 4.160 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 9634886 FBAFTHCJMDOAHB-UHFFFAOYSA-N 462.527 4.443 0 40 JIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)C1=O 9869354 IGHJCVQYYJRVLH-MUUNZHRXSA-N 487.556 4.230 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccccc3c2=O)c1 9988291 BYCOETVLBIXDID-UHFFFAOYSA-N 459.527 4.328 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1c(Cl)cccc1Cl 10041361 VPAAIUZEYWIIQH-SECBINFHSA-N 452.157 4.061 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)c(OC)c1 10355087 AYRUGBGSLOBFDK-HSZRJFAPSA-N 494.573 4.357 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10370576 MNFVAVODVYKVLT-UHFFFAOYSA-N 451.548 4.172 0 40 JIAB CC1CCN(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(OC(F)F)cc2)CC1 12136788 NJIDSRCULFFQCG-UHFFFAOYSA-N 479.597 4.205 0 40 JIAB CN(C)CCCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCO3 12141001 IDLCDYBXWQJXOU-UHFFFAOYSA-N 462.369 4.386 0 40 JIAB CCOC(=O)C(O)(CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl)C(=O)OCC 12338633 OPDOVDCQEGPFQU-UHFFFAOYSA-N 455.290 4.216 0 40 JIAB CCc1sc2nc(SCC(=O)NC[C@H]3CCCO3)n(Cc3ccc(C)cc3)c(=O)c2c1C 12566669 JFJIESZLHKQLBZ-GOSISDBHSA-N 471.648 4.073 0 40 JIAB CCn1c(CN[C@@H](c2ccccc2)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12579903 KKFYZWBKHZVSFP-VWLOTQADSA-N 496.658 4.018 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N(C)Cc3ccc(C)cc3C)nc2c1 12793660 IFEFDTFOIFXNHT-UHFFFAOYSA-N 481.618 4.207 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)Cc2csc(-c3cccc(Cl)c3)n2)c1 12899694 YLOXPUWNDPGTBW-UHFFFAOYSA-N 480.011 4.381 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCC1(N2CCOCC2)CCCCC1 12908354 KNSDSTQWSMYLDY-UHFFFAOYSA-N 488.632 4.372 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)N2CCC(c3nc4ccccc4s3)CC2)cc1 13055859 FJGQWFDTTKUSQT-GOSISDBHSA-N 450.608 4.270 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 13135057 XSBUHINZBIAVKP-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB COc1ccccc1[C@H](c1nnnn1Cc1cccs1)N1CCN(c2cccc(C)c2C)CC1 13505329 TZDJVWSPZDJVRK-RUZDIDTESA-N 474.634 4.320 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(F)cc1 13576753 UNILGZQMDMOAJV-RUOYCICXSA-N 483.609 4.021 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688466 JKKJBUPFXQAPOK-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB O=C(NCCCCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1cc2ccccc2[nH]1 13723823 ZMHKKWOEIMWBCZ-UHFFFAOYSA-N 452.986 4.460 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14184990 ULOXYWZYOCXWQY-OAQYLSRUSA-N 468.667 4.117 0 40 JIAB CC(C)(C)C(=O)N1CCC(C(=O)Nc2nc(-c3ccc(N4CCCC4=O)cc3)cs2)CC1 14248986 XKNCGRZYOHKSDM-UHFFFAOYSA-N 454.596 4.160 0 40 JIAB Cc1ccc(C)c(OC[C@H](O)Cn2c(CC(=O)NCc3ccccc3)nc3ccccc32)c1C 14290421 KTUGODGCFSVBBS-HSZRJFAPSA-N 457.574 4.260 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cccc(Cl)c2C)cc1 14412235 ZNOOFOACDRDTSA-UHFFFAOYSA-N 453.004 4.083 0 40 JIAB CCCCN(C(=O)CSC(c1ccccc1)c1ccccc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 14719821 CQQIMXIVSFMQMX-UHFFFAOYSA-N 494.661 4.431 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 15172796 IYZINLHNJNVMDE-UHFFFAOYSA-N 478.599 4.072 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@@H](c3cccc(Cl)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15956152 WUPCSJVEIOVOKZ-RDGATRHJSA-N 465.981 4.321 0 40 JIAB biogenic CC1(C)CC(N2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)CC(C)(C)N1 16042738 NXXNCANXQQZIEB-ZEQKJWHPSA-N 470.617 4.162 0 40 JIAB biogenic COc1ccc(Cn2nnnc2SCc2csc(-c3ccc(OC)c(OC)c3)n2)cc1 16369175 DUWCXAMGULGETD-UHFFFAOYSA-N 455.565 4.163 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccccc4)c3c2=O)cc1 16842132 WWGTYPVQIDRNPF-UHFFFAOYSA-N 452.514 4.355 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1 18244620 XKCZHOYDEVJRJF-KDURUIRLSA-N 457.313 4.185 0 40 JIAB O=C(c1ccc(CCc2ccccc2)cc1)[C@@H]([C@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19370821 AMJDKHNECSTASD-XZWHSSHBSA-N 484.640 4.429 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 19818266 LGKAFEHJGAHDMV-RPWUZVMVSA-N 495.576 4.224 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004921 GEDJAEZQMQWUSN-PXDATVDWSA-N 480.630 4.387 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 20021593 LNXVYLVNYVZNCH-LJQANCHMSA-N 468.575 4.369 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1Br 20105919 YUKUWJXUDXQYTF-LJQANCHMSA-N 479.440 4.371 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 20234556 IALACXWZKFHLSR-UHFFFAOYSA-N 454.979 4.429 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 20237045 FHAYXVUATHAFRO-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1C 20574157 HZFHKZBMCIDMSY-AREMUKBSSA-N 475.545 4.361 0 40 JIAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccccc2OC(F)(F)F)c1 20740019 WKNNVNNYDZHQKK-IBGZPJMESA-N 460.412 4.275 0 40 JIAB COc1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)n3c2nc2ccccc23)cc1 21005854 CUPHMDYJFBRAAJ-QFIPXVFZSA-N 462.456 4.440 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1 21030503 LAVRCNMTJODTEG-UHFFFAOYSA-N 472.416 4.147 0 40 JIAB COc1cc(C(=O)NCc2ccccc2Cl)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253285 CIJSQNBXYLYDKE-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN(c2ccc(-c3ccc(Cl)cc3)nn2)C1 22482525 PHWBKOSVVDPHCU-KRWDZBQOSA-N 450.926 4.423 0 40 JIAB COc1cc(CN(C(=O)c2cccc(Br)c2)C2CCCCC2)ccc1OCC(N)=O 22711300 FLWMNRVDFUDCRP-UHFFFAOYSA-N 475.383 4.297 0 40 JIAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)COc3ccc(Cl)cc3)nc12 22998695 DPCBRDRAOGQHIP-UHFFFAOYSA-N 475.998 4.011 0 40 JIAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 23043340 DRMQNGCXBSRPPH-AJTFRIOCSA-N 469.566 4.260 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N(Cc2cccs2)C2CC2)c1 23112063 UVXNCLAIOUMIQQ-NRFANRHFSA-N 496.658 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nc(C(F)(F)F)nc2ccccc12 23292252 ZUKDWPMVPNUMQC-ZDUSSCGKSA-N 498.552 4.327 0 40 JIAB O=C(CCCSc1nc2ccccc2[nH]1)N1CCN(Cc2nc3ccccc3s2)CC1 23955587 NBSFEMRVCLFKCF-UHFFFAOYSA-N 451.621 4.389 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCc4nnsc4Cl)nnc23)c1 24071026 HMVSYOXYNUJERF-UHFFFAOYSA-N 454.968 4.447 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2ccc(F)cc2)n1 27749248 OCIWSAWFQOECOE-UHFFFAOYSA-N 484.509 4.054 0 40 JIAB CC(C)n1ncc2c(C(=O)Nc3nc4c(s3)CN(C)CC4)cc(-c3ccc4c(c3)OCCO4)nc21 30870012 OBIBJJSMDDBGIK-UHFFFAOYSA-N 490.589 4.147 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C(C)C)N1CCC(C)CC1 32914906 UEXFBGMGOMTQMA-RTWAWAEBSA-N 454.080 4.064 0 40 JIAB CC[C@H](Sc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1)C(=O)Nc1ccccc1 33087724 LVXHDRVWLODCRN-QFIPXVFZSA-N 485.631 4.074 0 40 JIAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3ccc(C)cc3Cl)n(C)c(=O)c1n2C 33287632 ZSMOKVBSLCQRQJ-UHFFFAOYSA-N 456.955 4.126 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(Br)cc4F)o3)C2=O)o1 33783248 PRVRNOBZXPKXER-SXGWCWSVSA-N 489.253 4.321 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)NCc1ccccc1 35169400 USZGIQGBDSXTAC-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB O=C(CSc1nnnn1C1CCCC1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 36393902 XAKLKALYMVMGKK-UHFFFAOYSA-N 459.579 4.049 0 40 JIAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC[C@H](c2nc3ccccc3s2)C1 37213043 ROLXXJNXDVSTAO-KGLIPLIRSA-N 454.621 4.152 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(Cc2ccccc2Cl)CC1 39745519 REFHLAOYJLDHHJ-UHFFFAOYSA-N 491.038 4.448 0 40 JIAB CCCSc1nn(CCCN(C)C)c2nc3scc(-c4ccc(OC)cc4)c3c(=O)n12 40286751 QNKOYKJGBNXXSG-UHFFFAOYSA-N 457.625 4.235 0 40 JIAB CC[C@@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 40390485 IMHHRTJWRCLGBM-NQIIRXRSSA-N 487.560 4.396 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1Cl 44900310 NIMSEHJBHGVKHS-UHFFFAOYSA-N 488.924 4.470 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(C(=O)c2ccco2)CC1 58158040 LJSVVJQHPFFNNQ-GOSISDBHSA-N 474.586 4.265 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@]23C(=O)Nc2ccccc23)cc1 64197547 PICJIFBNVOJSFY-RCYOKLDESA-N 477.564 4.318 0 40 JIAB biogenic COc1cc([C@@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)c(OC)c2c1OCO2 66091499 IJCFBPGPJOLKPS-MOPGFXCFSA-N 489.532 4.158 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)cc1Cl 67208508 WHSALFZSGWOMLY-UHFFFAOYSA-N 489.919 4.021 0 40 JIAB O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2cccc(Br)c2)c1 85342760 JSZBNQQZCHKXRP-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)N(C/C=C\c2ccccc2)c2ccc3c(c2)OCCO3)c1 96822844 ZFDXFOCVVKHOEJ-YFHOEESVSA-N 478.570 4.068 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)c1ccc(Br)cc1 100555665 HFBTWOZGFDJWSP-LRGYGIHKSA-N 482.330 4.024 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n(C)c12 100820360 YHMPRURZKLOBNS-IZHYLOQSSA-N 481.599 4.205 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1 101079021 QVAXQHPOXLYNKN-SOXBMFEASA-N 463.331 4.259 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)o1 108928882 BWTHCRJDMGETFQ-YBFXNURJSA-N 496.903 4.400 0 40 JIAB CCCCOc1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 113481441 PUTMUSGZJISRKZ-QZTJIDSGSA-N 471.648 4.103 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 222699946 OYXRUPAETDUBNV-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1C 222915100 JRXZZFQTHQNPJD-UHFFFAOYSA-N 456.659 4.088 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223117325 LCGDGAQKHUKOHH-QHCPKHFHSA-N 450.966 4.495 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223434206 NCUNPOXOGRBYJE-RUZDIDTESA-N 466.965 4.252 0 40 JIAB CCCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)s1 223633245 YBMJOZJKLWSEQL-UHFFFAOYSA-N 475.061 4.367 0 40 JIAB C[C@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 223839703 SKJNADYIHIAUDP-QYBDOPJKSA-N 494.638 4.355 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(Cc2ccncc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224313735 XGUCQICGXLWFRP-DEOSSOPVSA-N 451.592 4.473 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224880437 SROYXHJEXGIUDT-UHFFFAOYSA-N 476.904 4.419 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1OC 225288886 AVAQQWJBVRWZSC-DNQXCXABSA-N 479.606 4.235 0 40 JIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1C 225391981 RWOOGPDLQKOUQA-VXKWHMMOSA-N 469.636 4.068 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225605242 VSMLOTJUHCRWFV-GAJHUEQPSA-N 477.001 4.458 0 40 JIAB CCOC(=O)c1cc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)ccc1Cl 225724989 ZGWFSWHDHQOMSE-GOSISDBHSA-N 455.001 4.358 0 40 JIAB C[C@@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3cccnc3)n2)C1 225940565 CYAWOFQTHBUZFK-GOSISDBHSA-N 459.623 4.115 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](c3n[nH]cc3-c3cccc(F)c3)C2)n1 257208000 BKGKFDIDFSVVLX-GOSISDBHSA-N 472.524 4.221 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@](C)(c3ccc4c(C)nn(C)c4n3)C2)cn1 257276028 NSCASGFCNPMVHI-NDEPHWFRSA-N 469.589 4.465 0 40 JIAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)c3cc(C)nc(N4CCCCC4)n3)n2)c1 257311800 ULAZHLUZXACTJQ-RUZDIDTESA-N 456.594 4.442 0 40 JIAB O=C(N1CCOC[C@H](Cc2cccc3cccnc23)C1)C1(Cc2ccccc2F)CCOCC1 257328523 XGAKMYYKHJJSKF-OAQYLSRUSA-N 462.565 4.431 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)N1CCCCCC1 408596085 RDMJLCYPAGDNKU-UHFFFAOYSA-N 477.030 4.259 0 40 JIAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 408664225 OEKLNNIBZFIKGR-IGMWZDTCSA-N 489.307 4.136 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1OC 408677167 QIJPZVJYSYPAQR-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB C[C@@H](C(=O)NCCSCc1c(Cl)cccc1Cl)N(c1ccccc1)S(C)(=O)=O 409024184 BALUXFIRVFWMQN-AWEZNQCLSA-N 461.436 4.198 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(C)cc2)cc1 409056883 FBVBQHREEWKUKS-VNGKGULCSA-O 477.382 4.082 0 40 JIAB CCc1ccc(N2C(=O)/C(=C/c3ccc(OC)c(Br)c3)N(CC(=O)OC)C2=S)cc1 409060873 YVJPGRFWXUQATM-PDGQHHTCSA-N 489.391 4.168 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1 409161023 SLPDQQRPLLFZFB-AWEZNQCLSA-N 465.333 4.317 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409314263 FKMGGOKVMAHNFS-UHFFFAOYSA-N 466.603 4.128 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C 409332908 SGBDQZURXKNGPF-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cccc(C(F)(F)F)c1 409393490 XCTRKEVHRDVAOY-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB O=C(NCC(=O)N1CCc2ccccc2C1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 588268857 GIWVTPKBXZYCAQ-YMDKPHOVSA-N 451.570 4.168 0 40 JIAB COCC(=O)N1CCCCCCCN(Cc2ccccn2)Cc2cc(-c3cncnc3)ccc21 643563068 KGJBAKFHCCMWNF-UHFFFAOYSA-N 459.594 4.484 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3ccncc3)ccc21 643578716 NYLFJBVGOWFGBT-UHFFFAOYSA-N 478.637 4.310 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(C(=O)c1ccccc1Cl)CC2 1549166581 GHTZHRZPIUAFTQ-JOCHJYFZSA-N 467.997 4.051 0 40 JIAB COc1ccccc1CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(-n2cnnn2)c(C)c1 934162 XDPKASMBPJACPD-UHFFFAOYSA-N 483.981 4.024 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1 954707 NPZLXBIEEZRWJO-XMMPIXPASA-N 452.518 4.488 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccc(C)cc3)c2C)cc1 955212 HCRLMCNHSWDQSB-JOCHJYFZSA-N 485.631 4.462 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1376380 SAVFIIUZNFVCEL-AREMUKBSSA-N 483.503 4.254 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccccc1 1376388 GZKVNWKBFAGJAS-HHHXNRCGSA-N 495.539 4.124 0 40 JIAB CC[C@H](C(=O)c1ccc(Cl)cc1)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)C(=O)OC 2400065 DHVMVVNERQBUOX-PXNSSMCTSA-N 462.926 4.312 0 40 JIAB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(C(F)(F)F)cc1 2418807 KRNAACJYQRRJSS-OAHLLOKOSA-N 455.440 4.084 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)cc1OC 2454066 MJXBCSBMBHVZRT-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc(F)cc1 3477920 KTIIFHFJQGYCSP-UHFFFAOYSA-N 461.540 4.025 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)NCc1ccc2c(c1)OCO2 3534936 LWSQBPIHUWVTCN-UHFFFAOYSA-N 477.586 4.424 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccc(F)cc1 6192998 LRPUQFDOVQROKF-UHFFFAOYSA-N 498.624 4.369 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)CC2=O)cc1 8430280 JCHNIOKEKPORET-MRXNPFEDSA-N 489.366 4.081 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c([nH]c3ccccc32)c1=O 8673454 VPWHZQXQZZDVME-UHFFFAOYSA-N 487.379 4.018 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccncc1 8721390 TZYPEMNBJICWHR-LJQANCHMSA-N 475.570 4.316 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@]23CCC(=O)N2c2ccccc2S3)cs1 8939615 QCFLLGVVJHZJGI-HSZRJFAPSA-N 465.556 4.500 0 40 JIAB CN(Cc1ccccc1)C(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1 9095564 BMFJDODJHLHYBM-QFIPXVFZSA-N 473.548 4.128 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)o1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9254803 XASQBUDRTGNAMD-UHFFFAOYSA-N 466.544 4.290 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c(C)c1 9261952 QCYGTNYLYFCAJQ-UHFFFAOYSA-N 459.575 4.497 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2ccccc2)cc1 9285553 HOMVKWXGRFVNIK-UHFFFAOYSA-N 485.569 4.410 0 40 JIAB CCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccc(Cl)cc1 9300156 WLFBQXZNXBEKHS-UHFFFAOYSA-N 478.039 4.484 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)c1 9365271 SYWAZGXIOUAURF-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB O=c1[nH]c2ccccc2c(-c2ccccc2)c1Oc1ccc(S(=O)(=O)N2CCOCC2)cc1 9365744 RXXIERLAJBUOSW-UHFFFAOYSA-N 462.527 4.008 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1cccc(OC(C)C)c1 9429494 XSJVCBVNLZXJSZ-HSZRJFAPSA-N 450.535 4.086 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1ccccc1Br 9455074 OJQMTOSYGZJDFV-OAHLLOKOSA-N 451.386 4.033 0 40 JIAB O=C(Nc1cccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)c1)c1cccs1 9516021 SWDSITQPGVTZNT-QFIPXVFZSA-N 475.570 4.421 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2Cl)n1C1CC1 9516792 MOMNRGNTKPTEGW-CQSZACIVSA-N 460.991 4.315 0 40 JIAB C[C@H](Sc1ccccc1)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 9550332 FQMSXVAYCLOJLR-INIZCTEOSA-N 495.576 4.003 0 40 JIAB Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4cc(Cl)ccc4C)n3n2)c1 9569112 PVJMHYHJMWMTCR-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB Cc1nc2cc(C(=O)OCC(=O)Nc3ccccc3C(=O)NC3CC3)ccc2n1-c1ccccc1 9635254 KMHCOESBCLLMNW-UHFFFAOYSA-N 468.513 4.022 0 40 JIAB COc1ccc(Br)cc1Cn1nnc(C(=O)Nc2ccc(Br)c(C)c2)c1N 9749127 ZSYZKERKZRUHAS-UHFFFAOYSA-N 495.175 4.003 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(C)cc3c2=O)cc1 9857226 LNCGGVIAMUEPNP-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)ccc2OC)cc1 9950300 XRYRIRXSFPAUGE-JOCHJYFZSA-N 496.585 4.080 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9996014 OPDVPGAUFLBBQD-UHFFFAOYSA-N 484.599 4.151 0 40 JIAB COc1ccc(OC)c2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12 10166338 CVBXKEWHUOPKPR-UHFFFAOYSA-N 451.470 4.295 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187160 FZISNDJFSVFVER-AWEZNQCLSA-N 453.998 4.317 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1 10325919 BQUGEEAQMIOELI-QGZVFWFLSA-N 464.543 4.256 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(F)cc2)cc1 10449310 XGLFBMMNYNZYQU-UHFFFAOYSA-N 454.523 4.009 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cc(F)ccc21 11726393 KREKZNZLFRKDJZ-KQJNBTBTSA-N 475.611 4.270 0 40 JIAB CC(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 12484291 IYJZMBSAHJTTND-DEOSSOPVSA-N 479.577 4.411 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1c(C(=O)N2CCOCC2)sc2nc(C)cc(C)c12 12521672 IXCSXKZCNXHYFN-UHFFFAOYSA-N 459.955 4.300 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2cccc(C)c2)cc1 12532248 FSYUEHNWFFDCLM-DEOSSOPVSA-N 484.585 4.449 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O 12675481 QILCWUDJRMNUHL-LJQANCHMSA-N 459.550 4.062 0 40 JIAB CCc1ccc([C@H](CNC(=O)CCc2nc3ccccc3n(-c3ccc(OC)cc3)c2=O)N(C)C)cc1 12777731 ZKTQJFQJBFYSPP-NDEPHWFRSA-N 498.627 4.308 0 40 JIAB Cc1cc(N2CCN(C(=O)CCc3c(C)nc4c5ccccc5nn4c3C)CC2)nc(C(C)C)n1 12795544 CIMZLEPQEZRCJK-UHFFFAOYSA-N 471.609 4.003 0 40 JIAB Nc1c(N(Cc2ccccc2)C(=O)c2ccc(Cl)cc2Cl)c(=O)[nH]c(=O)n1Cc1ccccc1 12798285 SUMRZARDKIIVAR-UHFFFAOYSA-N 495.366 4.321 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)c3ccc(N4C(=O)[C@@H]5Cc6ccccc6CN5C4=O)cc3)c2c1 12900664 WAYRATFXCSEZFL-SANMLTNESA-N 494.551 4.043 0 40 JIAB biogenic C[C@@H]1Oc2ccc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)cc2NC1=O 12904435 NAOHFTILYGMZFT-NSHDSACASA-N 458.337 4.473 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(C)C)cc1 13097006 HXFRXIXEQAFOND-IBGZPJMESA-N 486.874 4.304 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 13134828 PNNVAUVCAOLDRV-UHFFFAOYSA-N 459.531 4.463 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(Cl)cc2)n1 13509560 UWGYBBKIRWOKGS-UHFFFAOYSA-N 463.003 4.306 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 13613505 NZZYWLKGIRSZQJ-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CC[C@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714814 QIFKPVSOLPQDLC-MRXNPFEDSA-N 463.756 4.425 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)nc2C1 13944791 AHWOMQLCRAQGON-CQSZACIVSA-N 485.009 4.463 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)Sc2nc3sccc3c(=O)n2-c2ccccc2)cc1 14167673 DYTQYPXAOSZJOU-OAHLLOKOSA-N 451.573 4.253 0 40 JIAB FC(F)(F)c1nnc2ccc(Sc3nnc(COc4ccccc4Cl)n3C3CC3)nn12 14284970 RLGVQQJJGRCMMP-UHFFFAOYSA-N 467.864 4.453 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3)CC2)cc1 15623993 ULGCYFWFNPYXDT-ROUUACIJSA-N 464.031 4.187 0 40 JIAB O=C(CN1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1)Nc1ccccc1C(F)(F)F 15812258 FCWOJKAJOZGXRZ-UHFFFAOYSA-N 494.564 4.216 0 40 JIAB Cn1c(=O)c2c(nc(Sc3nc4ccccc4o3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 16363738 XQHVQAQYLMQRAZ-UHFFFAOYSA-N 488.356 4.081 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 16678269 HDPVMZVPQVOSOX-UHFFFAOYSA-N 467.513 4.458 0 40 JIAB CC(C)COc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 16749957 KOMDZYSPWJQUQA-QGZVFWFLSA-N 453.963 4.343 0 40 JIAB Cc1cccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1C 18600248 KVJVQBWRLPNHMA-FPOVZHCZSA-N 483.659 4.282 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)cc1OCC 18968171 BAFTZUCDOQIPBI-UHFFFAOYSA-N 493.560 4.106 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc(OC)cc(OC)c1 19928851 WFGZHOYOHWHHBG-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB CS(=O)(=O)N(Cc1nnc(SCC(=O)c2ccccc2)n1-c1ccccc1)c1ccc(F)cc1 20416472 MPCFNOUCUUJDKH-UHFFFAOYSA-N 496.589 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 21140487 QIZJCMYKOUUWCQ-RDJZCZTQSA-N 497.617 4.035 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22277277 GXRAEAVAHIKWSH-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 22428354 KKIJEBMRRJRKPP-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1 23109085 QSHKTBKJLJGFTB-UHFFFAOYSA-N 479.562 4.141 0 40 JIAB O=C(CN1CCCN(Cc2ccccc2)CC1)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 23354776 BUXOMEYYWHYHAA-UHFFFAOYSA-N 497.687 4.155 0 40 JIAB O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccc2c(=O)n(-c3ccccc3F)c(S)nc2c1 23454117 JULSHUWNHFZOLW-UHFFFAOYSA-N 471.416 4.387 0 40 JIAB CCN(CC)[C@@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 24928333 STJYFDDLNWILSV-IBGZPJMESA-N 466.632 4.386 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)cc1 25514135 UQOCSUWBOJDEIG-UHFFFAOYSA-N 459.546 4.422 0 40 JIAB CCOc1ccc(/C=c2/sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1OCC 26531933 JQAVWIQHJHVFSF-VCHYOVAHSA-N 462.358 4.470 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccccc2OC)cc1 28047379 UWBVJCYHTSCEIX-UHFFFAOYSA-N 452.580 4.493 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)c(Br)c1 32770751 MHXQOPVIRRWWCA-VXGBXAGGSA-N 458.296 4.025 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c3cc(OC)ccc3n(C)c2c1=O 33287515 IBRCIFJJXQXQNS-UHFFFAOYSA-N 486.981 4.310 0 40 JIAB CCOc1cc(C(=O)NCCCOC)cc(I)c1OCc1ccccc1 33392470 DGCYKAJCYVWRRU-UHFFFAOYSA-N 469.319 4.035 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33397389 MNGFCFIUDRVPOR-NRFANRHFSA-N 467.595 4.165 0 40 JIAB COc1ccc(OC)c2sc(N(C[C@@H]3CCCO3)C(=O)c3cnc4ccccc4n3)nc12 38840408 YPQYLTDOCUFXBC-AWEZNQCLSA-N 450.520 4.083 0 40 JIAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccccc4OCC)no3)c2=O)cc1 48986414 AJPZRPZRUVFAPI-UHFFFAOYSA-N 490.541 4.110 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)c3cc(Cl)ccc3OC)o2)cc1OC 51317361 UJBQKBCLRMDXLP-CQSZACIVSA-N 493.965 4.424 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)cc1 58856768 RTLTVDWUUNLZID-KDSDTBODSA-N 450.563 4.327 0 40 JIAB COc1cc(OC)cc(-c2nc3c4ccccc4n(CC(=O)c4ccc(Cl)cc4)c(=O)n3n2)c1 65534947 YEEYBEZGZSQIFZ-UHFFFAOYSA-N 474.904 4.265 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C(C)C)cc5)cc4c3=O)CC2)c1 67262342 RSSILHBHJXHGKS-UHFFFAOYSA-N 483.616 4.334 0 40 JIAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSC(c3ccccc3)c3ccccc3)cc2)CC1 95392691 XZTCXUGWMHMTMR-UHFFFAOYSA-N 495.670 4.084 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@@H]3CCOC(C)(C)C3)cc2c1 96118330 QFLQRGHXIAUVDU-KUHUBIRLSA-N 454.552 4.043 0 40 JIAB Cn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 100217708 RIGORQOSYOJSSX-OYRHEFFESA-N 490.585 4.049 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(Cl)cc1 100398463 XKCZHOYDEVJRJF-OALUTQOASA-N 457.313 4.185 0 40 JIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)c1nc(N)nc(N(C)C)n1 104879883 FECZZUFDGWPUIB-BJYOTHFNSA-N 466.545 4.473 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c1 139020240 IILKRDXZGWZNAR-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB CCOC(=O)C1(C(=O)OCC)[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218383126 UYJOQZVBEPYDFL-QZTJIDSGSA-N 471.358 4.046 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(OC)c(C)c1 222575316 OTVJARKBVRDYCX-MRXNPFEDSA-N 480.999 4.190 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 223826629 JDGGEMYAZVPWAL-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 223907399 JZAFVAFWNMDILZ-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 223913735 HBWWOWQRACGYCB-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCOc2ccccc2Cl)cc1 224060038 BUHAPCAWRGYKJB-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)s2)c1 224218332 HQMZFWCRJSVAAQ-OAHLLOKOSA-N 458.609 4.436 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)c1 224593168 YXFGPBFGSDVGKJ-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1 224645860 MNEMVMKQDRLPBX-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOc2ccc(C)c(C)c2)cc1)S(C)(=O)=O 224766741 ZUPZGNPPTILPOW-UHFFFAOYSA-N 496.629 4.395 0 40 JIAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)nc1 225498776 AQMZSLWUZXQCFR-DQEYMECFSA-N 468.586 4.187 0 40 JIAB COc1cc(CN(Cc2ccccc2)C(=O)COc2cc(C)ccc2C(=O)O)cc(OC)c1OC 257240560 HUBOZJCHAMZUML-UHFFFAOYSA-N 479.529 4.327 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)cc1 257299279 RPKHBDYHQQXBHV-QFIPXVFZSA-N 469.545 4.460 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(CC(=O)Nc4ccc5c(c4)OCCO5)CC3)C[C@@H]21 257312544 UOLJOECWDAFXLA-HFZDXXHNSA-N 478.589 4.427 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)cc2)c1 408593955 QUZOWVITRLBSDB-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cc1Cl 408605307 GCVWZKZUFXDVCK-HNNXBMFYSA-N 466.987 4.366 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)c3)C(=O)[C@H]2C1 408639694 GXRZNDKWTMOGQQ-WTNAPCKOSA-N 492.959 4.453 0 40 JIAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1 408648729 YSIGIUJBIWETIB-UHFFFAOYSA-N 468.303 4.484 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408656913 SYNSKTBPINQESC-MUGTWGJRSA-N 474.944 4.022 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C)c3C)c(C)c2)cc1 408680417 YUNKRSYJVXHGMF-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccccc2C)cc1 408922055 DSHZVUJUILDGAK-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 409028017 YTFYGKVEYRKNJX-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1ccc(F)cc1 409166837 HAEHRLVIRQBVDD-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O 409251854 QOQWQVSGYUOSTB-FYJGNVAPSA-N 473.485 4.047 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H](CC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)c1 409336174 MCFBUIAROVHGDL-HSZRJFAPSA-N 492.528 4.071 0 40 JIAB Cc1[nH]c2ccc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc5nc(O)[nH]c5c4)cc3)cc2c1C 521300568 CBAVLWATKAWODP-UHFFFAOYSA-N 489.557 4.097 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCC[C@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559270 ADCOAOIBIGQPBD-MHZLTWQESA-N 466.626 4.388 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCCc2ccccc21 910981 VJJCHHBOWZPPCE-HSZRJFAPSA-N 458.566 4.211 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 913747 OFSABHNZXCVZOU-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2c1 915939 DHFIJFKNNNJOLS-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB Cc1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1Cl 1289819 VNTHVIWDAQSDAM-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c(OC)c1 1361717 IERPFFBUJOTFCI-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl 1422347 BZFCHFCTEWZKLL-UHFFFAOYSA-N 472.369 4.145 0 40 JIAB COc1ccc2nc(NC(=O)[C@@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(C)cc3)sc2c1 3192361 YRJYUCPUOKOWIZ-QFIPXVFZSA-N 493.610 4.368 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)n2C)c1 3361973 AUVHCSZLXLPWFS-UHFFFAOYSA-N 479.027 4.141 0 40 JIAB COc1ccc(O)c(C(=O)c2cc(SC)c3nc4sc5c(c4c(=O)n3c2)CCCC5)c1 3426106 PTABXMAHSWSIIN-UHFFFAOYSA-N 452.557 4.455 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C(=O)c3ccc(F)cc3)cc2)c1 3615384 XJQRSJQPNLVOOE-UHFFFAOYSA-N 461.898 4.180 0 40 JIAB O[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 4726379 SRLUQJDMPIXUGC-MAOXNJGHSA-N 476.525 4.059 0 40 JIAB O=C(Nc1ccccc1)c1cccc(S(=O)(=O)Nc2ccc(I)cc2)c1 6089011 WWCLHXHZWQZRNA-UHFFFAOYSA-N 478.311 4.344 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(N3CCCC3)n2C2CC2)sc2c1CCCC2 8772539 OAIDQTPZNBKSSB-AWEZNQCLSA-N 489.667 4.450 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc2c(c1)OCO2 8777504 CJUIUJHXBVGDRW-MRXNPFEDSA-N 459.531 4.028 0 40 JIAB O=C(NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc2c(c1)OCCO2 8831516 KAEMMMVVLXLQGC-UHFFFAOYSA-N 458.495 4.358 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc(=O)c3c(-c4cccs4)csc3[nH]2)cc1 8862260 WSLWKVWIPHYUFR-UHFFFAOYSA-N 457.558 4.231 0 40 JIAB Cc1ccc(N2CCN(CCc3nc4cc(NC(=O)COc5ccccc5)ccc4n3C)CC2)cc1 9123918 VXOCTTNOXOJLHW-UHFFFAOYSA-N 483.616 4.264 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1ccc(-n2ccnc2)cc1 9157022 VYUMMFBZMRBGGL-IBGZPJMESA-N 466.607 4.317 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1 9236198 ZYNQNSLWTMUZSZ-YADHBBJMSA-N 485.569 4.438 0 40 JIAB COc1ccc2c(CC(=O)OCC(=O)Nc3ccc(I)cc3C)coc2c1 9244395 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NDNVPOCMSIVHLQ-UHFFFAOYSA-N 458.470 4.362 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1c(Cl)cccc1Cl 9664754 JMQLLLRFIOBKDL-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@H](C)N2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)CC1 9668396 HUTLJHSTKMERRB-WTYVLRPYSA-N 494.595 4.459 0 40 JIAB O=C(NCCSc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9724147 AXCYHMFQVDLECH-UHFFFAOYSA-N 484.599 4.171 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1OC 9892235 YEVPFWMXMLKQBG-OAQYLSRUSA-N 495.482 4.348 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccnc2Sc2ccccc2)c(=O)n(-c2ccccc2)n1C 10150812 MTFDIUQKUYXGPR-GOSISDBHSA-N 488.569 4.215 0 40 JIAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 10220627 HJHNAWDPRWCSOJ-UHFFFAOYSA-N 485.587 4.354 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)c1 10272442 XGYLHLKGGPBMBL-AREMUKBSSA-N 475.545 4.361 0 40 JIAB COc1cc(OC)cc(C(=O)NCC(=O)Nc2nc(-c3ccc(Br)s3)cs2)c1 10573895 GUBCAPDYJXAMDG-UHFFFAOYSA-N 482.381 4.020 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Br)s3)o2)cc1 11695465 UAOLSTMGYNVOKG-UHFFFAOYSA-N 499.412 4.234 0 40 JIAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)c1 11726633 BPRXRLJZOHCBJD-HNNXBMFYSA-N 453.589 4.068 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCC2)c1cc(-c2ccc3c(c2)OCCO3)on1 11915985 UHKAXSIXLSBUIE-UHFFFAOYSA-N 491.525 4.438 0 40 JIAB CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cc(C#N)n(C)c2C)NC(=S)N1c1cc(C)ccc1C 12512578 KGAXAWMOVVGANU-HSZRJFAPSA-N 474.590 4.467 0 40 JIAB Cc1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1-c1ccccc1 12555242 CYJHMTRMLJYTTG-HXUWFJFHSA-N 450.564 4.193 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)NC[C@@H](c1ccccc1Cl)N1CCCC1 12558001 FZMGAQZFHQREJU-NRFANRHFSA-N 456.015 4.275 0 40 JIAB O=S(=O)(c1ccc(N2CCN(Cc3ccsc3)CC2)nc1)N1CCC(Cc2ccccc2)CC1 12912884 KTSGNTWKCREHSL-UHFFFAOYSA-N 496.702 4.109 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2csc(-c3cccc(OC)c3OC)n2)N2CCCC2)c1 12921248 RJOPSJAUPUWJEJ-OAQYLSRUSA-N 467.591 4.403 0 40 JIAB COC[C@H](C)n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nc2ccccc2c1=O 12973932 NNPZHFMWIFFYRG-LBPRGKRZSA-N 458.540 4.084 0 40 JIAB CCCOc1c(Br)cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1OC 13003356 LNXBTTUDXTUGBB-UHFFFAOYSA-N 461.356 4.303 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCOCC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 13006836 KBVNBUZTRMGYSC-XMMPIXPASA-N 472.614 4.463 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@H]2c2cccs2)cc1 13014729 PDPYAAOMDKLEJQ-DVECYGJZSA-N 472.570 4.046 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cc2N1 13120285 ATKMCEVFJRHZPJ-KRWDZBQOSA-N 484.965 4.083 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499544 BZGZZSGZCJRLNS-SANMLTNESA-N 488.636 4.364 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(OCc3cscn3)c2)c1C 13985080 WHODUMYOHNDNQF-OAHLLOKOSA-N 456.520 4.272 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCCCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 14122652 KEMKPKDLVBDGPD-OUTSHDOLSA-N 496.567 4.439 0 40 JIAB CCCCn1c(N)c(N(CC(C)C)C(=O)CSCc2ccc(Cl)c(Cl)c2)c(=O)[nH]c1=O 14669730 ZUCVXHKSLZEGTG-UHFFFAOYSA-N 487.453 4.148 0 40 JIAB C[C@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CC(=O)Nc2ccccc21 16911429 XPZAZGTXBPKBIM-JTQLQIEISA-N 460.330 4.255 0 40 JIAB COc1cccc([C@@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)c1OCc1ccccc1 17086333 DRHWGGKKFMEYBS-RUZDIDTESA-N 481.556 4.471 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1 17200694 AUUDYGROXWYABW-IBGZPJMESA-N 458.337 4.104 0 40 JIAB CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19076880 ZLWAEEBFNPSYNR-IEZWGBDMSA-N 465.641 4.096 0 40 JIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 20037279 SNWYCOAGOGQNSN-HXUWFJFHSA-N 455.624 4.345 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccccc1F 20050102 LDTVOKCCVHRGBL-UHFFFAOYSA-N 459.568 4.228 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 20108084 TXCNKWFMIPWNPN-AZUAARDMSA-N 450.626 4.061 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 20233881 PCPXZSZNHLVIDY-UHFFFAOYSA-N 484.643 4.330 0 40 JIAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1cccc(NC(=O)c2cccs2)c1 21633541 FZPCACQXSAUFTI-UHFFFAOYSA-N 465.556 4.306 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 22535720 NYEIMHDWSHZYIK-GFCCVEGCSA-N 453.589 4.260 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NCC(=O)Nc2ccccc2OC(F)F)c1 22810894 UWBQXVWZOPXRHH-UHFFFAOYSA-N 461.490 4.164 0 40 JIAB O=C(N[C@H](c1ccccc1)c1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 23685762 MHVZTMVLPBHXFS-HHHXNRCGSA-N 483.593 4.348 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(C(=O)N3CCc4sccc4C3)c2C)c1 24434772 MSFKXLZIMDSNNS-UHFFFAOYSA-N 472.588 4.073 0 40 JIAB Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)ccc1Br 24612895 JHDQOELACJLDGF-UHFFFAOYSA-N 469.376 4.077 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 24631157 BHWFAHXYACFKCW-NRFANRHFSA-N 450.608 4.141 0 40 JIAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)C2=O)c1 25056636 XIXKPYUUWBMJMH-AMGIVPHBSA-N 487.581 4.342 0 40 JIAB O=C([C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCC(Cc2ccccc2)CC1 26113126 QFSPGSZHHNPNNH-MHZLTWQESA-N 490.625 4.265 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)n2)cc1 31584055 VKZUPAGNECZPFS-HNNXBMFYSA-N 481.405 4.419 0 40 JIAB CC(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c[nH]c2c1 32105612 SVRNWKKJUWHVBI-JOCHJYFZSA-N 475.376 4.377 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640799 NMGOFDHPTNMNAI-SJLPKXTDSA-N 487.430 4.286 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2)CC1=O 33320790 YDCRCHAEDFUZMY-VQTJNVASSA-N 457.530 4.005 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 36367356 MKZOHXSEIUIXOP-PIUQBYGHSA-N 482.687 4.044 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)ccc1Cl 44885605 KRSLMDOEUDRRMI-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)nn(CN3CCN(c4ncccn4)CC3)c2=S)cc1C 57457763 ZFKIAJVXMGIPMR-UHFFFAOYSA-N 457.607 4.257 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC2(c3ccc(Br)cc3)CCC2)cc1 62579927 GWFAGOLPVODDLN-UHFFFAOYSA-N 494.455 4.087 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1C 67217987 GYLOWDZTKBTQBA-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB COC(=O)c1ccc(NC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1 85875508 WSIMREMPWSNNSF-UHFFFAOYSA-N 492.535 4.390 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1oc(CSc2ccccc2)cc(=O)c1O 85876393 JCJKWCCJABCJOD-IBGZPJMESA-N 456.516 4.350 0 40 JIAB biogenic COC(=O)c1cc(C)sc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](C3CCCCC3)[C@@H]2C1=O 95481367 WBVKHQKSXSTCGO-ZCNNSNEGSA-N 454.548 4.102 0 40 JIAB CCCCn1c(=O)c2c(nc(Br)n2C[C@@H](C)CNc2cc(Cl)ccc2C)n(C)c1=O 96306501 XTOAFGYSAHXHFX-ZDUSSCGKSA-N 496.837 4.169 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 101184020 HCHROLJAJNGXMU-SDHSZQHLSA-N 476.504 4.280 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2)c(Cl)c1)c1ccccc1 107839920 LREIYEIQQVWXBB-KRWDZBQOSA-N 458.967 4.075 0 40 JIAB Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccccc2)c1=O 138261307 VNFVEIVQZKEPFW-UHFFFAOYSA-N 452.514 4.147 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2c(OCc3ccccc3)ccc3ccccc23)C1=O)N1CCOCC1 214677985 FBVIBJJKKOYUAS-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 223196920 DTKSHBOAVNMKGE-HZPDHXFCSA-N 465.363 4.299 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 224062099 IGWFFVYSBNVZNG-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224177209 BSZRPQPWYVXQTN-LJQANCHMSA-N 473.422 4.350 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224185928 DIHATONJNHQICT-GOSISDBHSA-N 459.395 4.344 0 40 JIAB CCc1ccc(OCCNC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)cc1 224561421 UKICROCHDYITHW-UHFFFAOYSA-N 464.587 4.182 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(C)cc2C)S1(=O)=O 224570557 VAXNRSIJKGLLJP-UHFFFAOYSA-N 476.598 4.428 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 225364238 CKLXQGRMSIBRCD-QHCPKHFHSA-N 458.624 4.271 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](c1ccccc1)c1ccc(C)cc1 225779741 KBIRLOANWCDRJS-SANMLTNESA-N 466.603 4.092 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247829163 KKXLQJYRPTZCGW-LUKWVAJMSA-N 473.891 4.241 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)c1 248126891 HYEFXUCUMRPYIG-XDZXDJIYSA-N 494.547 4.098 0 40 JIAB CC(=O)Nc1nc(C)c(S(=O)(=O)N[C@H]2C(C)(C)[C@@H]3C[C@@H]4[C@@H](c5ccccc5)OCC[C@@]42C3)s1 257214162 CKVMQWDRTNMECD-QZUICMFXSA-N 489.663 4.271 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)cn1 257230863 GEFRXIJXEHCJIF-DEOSSOPVSA-N 464.909 4.472 0 40 JIAB CC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1 257244282 IKQZVXAKOFSGON-UHSQPCAPSA-N 477.649 4.032 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2c(F)cccc2F)CCO1)N1CCCCC1 257268002 MJVWTMKOURWCQD-RUZDIDTESA-N 492.950 4.311 0 40 JIAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2cc(F)cc(F)c2)CC1)N1CCOCC1 257313736 UTXDUVQXDPCVFZ-UHFFFAOYSA-N 492.950 4.169 0 40 JIAB O=C(COc1ncnc2ccccc12)N1CCC[C@@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1 257336066 YNADBUJBDLQTJC-MZNJEOGPSA-N 471.916 4.030 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c1 408583795 KGABBQSIEFICLH-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1cccc(Br)c1 408607399 LXNCNQPAGNARMB-UHFFFAOYSA-N 473.392 4.121 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 408619300 LNTCSIADOCFUSY-UHFFFAOYSA-N 495.601 4.011 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408627218 YLNTVGQCWJVPJG-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408642850 FIWWPKXLMBQRIT-BSLALVQMSA-N 450.922 4.086 0 40 JIAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656178 LTJJIBCZPJGQPO-TUUBTQOTSA-N 458.341 4.225 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(C)cc3)c(C)c2)cc1 408674963 NWEDRNZFAWBXGH-UHFFFAOYSA-N 468.575 4.198 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408682378 XWSMOKKVIICSAI-UHFFFAOYSA-N 466.003 4.053 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2c(F)cc(F)cc2Br)n1C 633938 GISPJOBRSMWASI-UHFFFAOYSA-N 499.337 4.174 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1ccccc1C(F)(F)F 894272 BDKWOIQRTHBFJS-AWEZNQCLSA-N 463.481 4.325 0 40 JIAB CCOC(=O)[C@@H](CC)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(OC)cc1 907130 UWUYKFMVTHQIOF-GOSISDBHSA-N 473.624 4.409 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 916842 FKNLGTBPNSELAQ-UHFFFAOYSA-N 485.053 4.275 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 937602 XUVSBZDEIBZFPR-UHFFFAOYSA-N 486.402 4.405 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 1373491 XLOSBEKJEWEQSQ-UHFFFAOYSA-N 458.566 4.149 0 40 JIAB O=C(O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1 1899999 WSQDSGFVQUXXPV-PNZYDNNZSA-N 482.536 4.156 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2094452 ITVRYVUXKOZPMU-HXUWFJFHSA-N 457.548 4.025 0 40 JIAB biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)c1 2155992 UVIVUAQKUKUKOB-LSYYVWMOSA-N 465.553 4.370 0 40 JIAB biogenic COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2)cc1 2665187 PSVGTPFSEBCHRA-UHFFFAOYSA-N 459.531 4.259 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc(OC)c1OC 3242772 RKZYIWGCUIRDHG-RUDMXATFSA-N 453.463 4.222 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2OC)cc1 6136669 YEGKTGNXEGTSGD-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 8396042 YBALVZVQSDMJMR-PILJQMSFSA-N 496.326 4.070 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(Cl)cc1)c1sccc12 8589492 DIAAQWWFDMJHFA-UHFFFAOYSA-N 455.952 4.437 0 40 JIAB COc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)c(OC)c1 8589611 NHKUJOOFYAPGGL-UHFFFAOYSA-N 467.591 4.402 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)Nc1ccccc1F 8614739 PHMYRKVXUTYKRP-UHFFFAOYSA-N 479.512 4.206 0 40 JIAB COCCn1c(SCC(=O)N(C)Cc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 8639967 FVTGZCGLKSDRRU-UHFFFAOYSA-N 471.648 4.042 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(NC(=O)c2ccco2)cc1 8724250 WHDCMYKERFBSMS-UHFFFAOYSA-N 473.485 4.415 0 40 JIAB O=C(Nc1ccc(F)cc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9116246 JDQWSXOYXGRJCH-UHFFFAOYSA-N 457.483 4.432 0 40 JIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1 9198573 JKIRRCQSLZYCDK-SFHVURJKSA-N 450.564 4.419 0 40 JIAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c(OC)c1 9291806 USBVXALOFJWQOH-LOSJGSFVSA-N 453.502 4.211 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1 9321999 MZPFRUPOWLVBOT-UHFFFAOYSA-N 468.457 4.224 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 9356952 CYROIUYWWMPAAX-QFIPXVFZSA-N 466.925 4.392 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)s2)cc1OC 9365470 NLRHKVMRVOFYDI-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB CN(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1ccccc1C(=O)NCc1ccco1 9368589 AFUAWKSQRDETAP-UHFFFAOYSA-N 487.585 4.423 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)n2)c1 9464928 VYTZBUXJYVXKDN-UHFFFAOYSA-N 473.860 4.300 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(OC)cc1 9483322 SGIRQBWUKZNMBW-UHFFFAOYSA-N 454.552 4.271 0 40 JIAB O=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Nc1cc(Cl)ccc1Cl 9508678 GLQCLTIXEBRULF-NRFANRHFSA-N 470.356 4.089 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2ccc(OC)cc2)cc1 9512158 TXQMZCCCIHTTOR-UHFFFAOYSA-N 452.580 4.446 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccccc1C(=O)N1CCCCC1 9590835 ORXONKSHIFZGFZ-UHFFFAOYSA-N 478.599 4.451 0 40 JIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9816608 HEGQGHPANRTWCP-FQEVSTJZSA-N 470.551 4.222 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1C[C@H]1CCCO1 9864313 MFJBZKMUELUZPW-AJTFRIOCSA-N 459.546 4.087 0 40 JIAB O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9883650 GERJSPVZYRJBIL-UHFFFAOYSA-N 488.660 4.085 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)ccc1N1CCOCC1 9907783 KEMQJNWEGLTVFH-UHFFFAOYSA-N 486.565 4.148 0 40 JIAB COc1cccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2cc(C)ccc2OC)c1 10299994 QHBSACUHWSVLBW-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccc3OC)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358479 AITMYVSANLYTLU-JOCHJYFZSA-N 464.547 4.349 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 10368602 BYNNPHRMJCHOKY-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(C)ccc21 11726365 DWILKDHTLYSWRS-WCWDXBQESA-N 457.621 4.193 0 40 JIAB COc1cc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(C)=O)cc(OC)c1OC 12492486 ODISRJHURAFWSI-XMMPIXPASA-N 454.567 4.251 0 40 JIAB CCn1c(=O)n(CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c2ccccc21 12567265 RMNMPYDFXFVBHA-UHFFFAOYSA-N 490.554 4.035 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 12582067 IVDNXONZVLMSRJ-UHFFFAOYSA-N 462.886 4.303 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1cccc(Cl)c1 12604886 UKNOSCVBYCCFSO-CQSZACIVSA-N 458.923 4.361 0 40 JIAB CC(C)N(CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O)C(C)C 12608090 KZSCATVFRKANJE-UHFFFAOYSA-N 481.666 4.312 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12678449 SYWMQNVISVJRCL-UHFFFAOYSA-N 456.589 4.388 0 40 JIAB CCCCN(C)C(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 12743384 LWQMEJONPNSCPO-BWKNWUBXSA-N 454.567 4.455 0 40 JIAB CCOC(=O)[C@@H]1SC(SCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)=NC1=O 12782890 IHLXCYIDTUGMHN-LJQANCHMSA-N 499.639 4.432 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCc2[nH]c3ccccc3c2C1 12890512 ONDOLSUWKKUXGR-OAQYLSRUSA-N 454.368 4.270 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCc1ccc(-c2ccc(O)cc2)cc1 12915522 OQBJJUBBNFTLFM-YFDWJFFGSA-N 464.587 4.290 0 40 JIAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12944924 WLYXEFGDMXSPAQ-LJQANCHMSA-N 471.019 4.477 0 40 JIAB C[C@H](C(=O)O)n1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nnc1-c1cccs1 12997061 SBEMGZHBWXXCDS-KZULUSFZSA-N 478.596 4.158 0 40 JIAB C[C@@H](OC(=O)CNC(=O)c1sc2ccccc2c1Cl)C(=O)N[C@@H]1CCCc2ccccc21 13072967 DVJALWFQXMQHCS-RDTXWAMCSA-N 470.978 4.410 0 40 JIAB Cc1ccc(-c2nc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cs2)cc1 13114599 BGAYWZRPINHNKU-UHFFFAOYSA-N 468.538 4.259 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 13570385 DTKJTQNWHDWEMN-UHFFFAOYSA-N 466.544 4.308 0 40 JIAB O=C(N/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1 13579396 JEGPLXMDBYUTIW-BWAHOGKJSA-N 468.532 4.427 0 40 JIAB COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccccc2)cc1Cl 13669497 JDZPGSVUTSGYMI-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)NCc1cccnc1 13684356 KFIXZCOKDMHYEK-UHFFFAOYSA-N 474.742 4.445 0 40 JIAB CC[C@@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(F)cc1)S(C)(=O)=O 13715583 XZVJIEHDYQINDA-IBGZPJMESA-N 476.998 4.212 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CC=C(c2ccccc2)CC1 14160155 WXLQNAQAGLNKAM-UHFFFAOYSA-N 497.642 4.410 0 40 JIAB COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)c1c(C)nn(C)c1Cl 14365161 FFTKDLVTWZEHEV-UHFFFAOYSA-N 482.345 4.346 0 40 JIAB O=C(COc1ccc(Cl)c2ccccc12)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 15180884 JPDOMYHDTKAZOX-UHFFFAOYSA-N 495.384 4.185 0 40 JIAB COc1cc(OC)c(OC)cc1CN1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 15890215 NEUFJLVCLOJWFQ-QHCPKHFHSA-N 466.622 4.406 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1S(=O)(=O)N1CCCCC1 15980979 PATNLVPBGZCGAD-UHFFFAOYSA-N 480.652 4.277 0 40 JIAB COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccs2)c1 16957244 QSMKJXKNVDMNJB-NRFANRHFSA-N 477.542 4.209 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c1 20107394 UQVBEXOSONMFEW-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20235709 FVLQSDPOVLJHIL-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(NCCSCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20483339 BAMVQUZEWSUONM-NRFANRHFSA-N 495.110 4.364 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 20485252 YKIOYPLKSSJINB-UHFFFAOYSA-N 487.424 4.423 0 40 JIAB CC(=O)c1cccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)c1 21117814 OXLBDKFRXIGYHL-UHFFFAOYSA-N 479.583 4.326 0 40 JIAB CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(I)cc1 22257838 UCVKBXZHAMARKG-UHFFFAOYSA-N 497.720 4.422 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)Nc1cccc(Cl)c1 23109124 ALSAKOXNEDJECC-UHFFFAOYSA-N 469.954 4.395 0 40 JIAB C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F 23297573 OXEWAOSMZDDXIR-HNNXBMFYSA-N 486.487 4.020 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@H](O)COc1ccc(C(C)=O)cc1)CC2 23956936 GANOYVCWAIYFDZ-RXFWQSSRSA-N 467.587 4.355 0 40 JIAB CC(=O)c1ccc(OCC(=O)OCC[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 24829967 LOJJXVZGLJYIKQ-VWLOTQADSA-N 481.570 4.230 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCOCC3)nn1-c1cc(Cl)ccc1Cl)C2 32070458 VUBADFDUPNJPQG-UHFFFAOYSA-N 474.344 4.240 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccccc1Cl 32973780 JZMYATXGKNWZLW-HXUWFJFHSA-N 498.048 4.338 0 40 JIAB Cc1cn2c(=O)cc(COc3cc(NC(=O)COc4ccccc4F)ccc3C)nc2s1 41077359 RFGXUGPPWWKGJR-UHFFFAOYSA-N 453.495 4.108 0 40 JIAB Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1 41086290 SMKWJYKUDJYGHU-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2=O)cc1 46018671 YUOFEMOAWJZIBR-LJQANCHMSA-N 454.486 4.404 0 40 JIAB Cc1cc(C)n([C@@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3cc(F)cc(F)c3)cc2Cl)n1 48355589 YXURQQBULUDYQP-ZDUSSCGKSA-N 468.913 4.432 0 40 JIAB C[C@@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1Cl 57312320 KXINSTWBUORAJR-QGZVFWFLSA-N 450.004 4.194 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)NCc1ccc(F)cc1 57489327 ZIDVYBDTHFFFOA-UHFFFAOYSA-N 461.490 4.273 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)cc1Cl 57493288 JANLIBGLJDRPCU-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1cccc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)c1OC 57774428 UBNJDIBVFZKRNR-NZQKXSOJSA-N 455.574 4.014 0 40 JIAB COc1ccccc1CCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O 62001763 JZHLGZXLCREAAJ-CXUHLZMHSA-N 453.535 4.016 0 40 JIAB biogenic COc1ccc(C(=O)N2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1OC 72341303 MBTLDMXJNBWXMW-OAHLLOKOSA-N 475.467 4.287 0 40 JIAB Cc1nn(-c2ccccc2)cc1[C@H]1CC(c2cccc(Br)c2)=NN1C(=O)CCC(=O)O 79106315 WKKCZJHHYYCDPL-OAQYLSRUSA-N 481.350 4.486 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1 100183839 FLEJDNAIIQAFEC-GBXYDCMPSA-N 497.982 4.366 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1 100362250 MDQSTHRMEBETMC-UHFFFAOYSA-N 451.577 4.460 0 40 JIAB Cc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 113949397 UQZOLYCILNPAFZ-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1C 138638998 UCEWSDCYGSDRKM-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)cc4)CC3=O)cc2)cc1 138785671 GSGPULCGCISAMW-LJQANCHMSA-N 474.513 4.331 0 40 JIAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 139024465 AVEWTHOYLUPCGL-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c(C)cc1Br 139094448 AMRAZVOCQFVVKS-SJLPKXTDSA-N 473.367 4.157 0 40 JIAB COc1ccc(-c2ncc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C)n2)cc1 222577188 JDCKDJRTYMCQJX-UHFFFAOYSA-N 456.468 4.442 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 222999331 BMTYOGGGJPLMSL-HXUWFJFHSA-N 461.400 4.307 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223557931 JJZLRBHERQMLAO-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223822699 UYQMTUPEENBYNB-IBGZPJMESA-N 483.030 4.212 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223996510 JKPTXOKSBBMKNL-SANMLTNESA-N 485.565 4.267 0 40 JIAB Cc1cc(C(=O)NCc2cccc(CN3CCCC3)c2)ccc1NS(=O)(=O)c1ccccc1 224612770 PWPPIYMWEUKOIG-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2O1 224846428 XIWWVRZQGQIPBK-QGZVFWFLSA-N 472.592 4.151 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 224900545 ODWPKXGNQASYMM-JOCHJYFZSA-N 491.426 4.416 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225069054 CBEZJRXNXKJLCI-UHFFFAOYSA-N 465.000 4.387 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1 225205913 KSRGBKVGXBTUKN-RPBOFIJWSA-N 484.585 4.029 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1C 225266286 ZRXWLYWKSPNQFW-ZEQRLZLVSA-N 463.607 4.107 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1NC(=O)C(C)C 225275466 WHISRGQZNGEFSY-UHFFFAOYSA-N 475.636 4.430 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 225293561 QEFAUHFKWTWTHG-UHFFFAOYSA-N 466.559 4.293 0 40 JIAB Cc1cc(C)n(Cc2ccc(C(=O)NCc3nc(-c4cccc(Br)c4)no3)cc2)n1 225294638 RRQBRZSPTZDDGR-UHFFFAOYSA-N 466.339 4.291 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015148 SXHAPQBJNWJIDR-LJQANCHMSA-N 496.681 4.494 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@@H]42)cc1 248152399 XALHQXDHFNSMKV-WVMUJXQSSA-N 457.313 4.177 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5ncccc5c4)C3)CCOCC2)cc1 257273983 NJAYHPDJKBANMX-QFIPXVFZSA-N 460.574 4.009 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)N1CCCCCC1 408556938 FKHYDSBYGHBCFU-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB CCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408593894 QMWLSJUONQLNBT-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408637177 GMLHBTQTGDAJIZ-RXVVDRJESA-N 481.545 4.210 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408640822 JYDFFTBYCDUOOE-GDIGMMSISA-N 499.350 4.408 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)c2ccccc2C1=O 408659935 KXZZJONSESPGGE-IBGZPJMESA-N 468.509 4.371 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660863 LSMQQJCQJFKIKT-SJQPQTGYSA-N 486.568 4.106 0 40 JIAB COCCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Br)cc2)n1 408692763 UPWWYDGWOQKYCM-UHFFFAOYSA-N 494.187 4.226 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 408920436 HPLQUCYLSLSWGQ-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccc(C)cc1 409097370 MHKLHQPUZHNSSL-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409127781 JWKIRJBSTAFYQH-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1ccc(Cl)c(C(F)(F)F)c1 409135847 WEPUBRLCHQHUJN-NSHDSACASA-N 458.795 4.033 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 409231503 JMJVTSIZRNCRAX-LICLKQGHSA-N 463.303 4.479 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409242153 MZLQMNIEUZGWNW-LJQANCHMSA-N 480.586 4.474 0 40 JIAB O=C(CCc1ccccc1OC(F)(F)F)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 1150149457 YEWJYUJCQRCBEW-HNNXBMFYSA-N 451.363 4.093 0 40 JIAB O=C(O)CCN1CCOC[C@@H](Cc2ccnc(Nc3ncc(-c4ccc(F)cc4)s3)c2)C1 2037849886 BOJCBJOPQAHDRL-KRWDZBQOSA-N 456.543 4.053 0 40 JIAB COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 918692 KVZNDBQNSOIJJU-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)S(=O)(=O)c3ccc(F)cc3)cc2c1 923834 WACJUSJGEUXBGU-UHFFFAOYSA-N 480.561 4.418 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 1163503 XWXQSEGLFGVRJB-OXXZUKKGSA-N 461.901 4.476 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)cc2c1 1224617 AQFFQYDYPDXYOV-UHFFFAOYSA-N 463.534 4.310 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376243 KMYMJRBGHWBMHK-NDEPHWFRSA-N 493.567 4.419 0 40 JIAB CCOC(=O)c1cc(-c2cc(Cl)ccc2Cl)nc2c1c(=O)n(C)c(=O)n2Cc1ccccc1 3357908 AXMXLAFASFQQPM-UHFFFAOYSA-N 484.339 4.294 0 40 JIAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCCCC2)c2ccccc12 6287766 FSIJMGJOMHNAOJ-KQWNVCNZSA-N 458.587 4.258 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(Nc3ccc(OC)cc3)s2)sc2c1CCC2 8826215 HYCXPYNLMJGFLK-UHFFFAOYSA-N 476.605 4.358 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@H]1C(=O)N[C@@H](C)CCc1ccccc1 8952583 ISSRXLYHJKAISM-HXKVFGNASA-N 454.592 4.190 0 40 JIAB biogenic COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2nnc(C3CC3)s2)cc1Cl 9125532 YNUAYPUMQUSOSH-UHFFFAOYSA-N 458.927 4.347 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nc(-c2ccccc2)cn1N 9127420 ZIBZOEVDEAGOHH-UHFFFAOYSA-N 466.485 4.039 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@H]2c2ccc(OCC)cc2)cc1 9197713 WDYNIIABHBNGLS-LEWJYISDSA-N 453.568 4.036 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCOCC2)cc1 9221346 IHMCUGMUOUFVQY-UHFFFAOYSA-N 494.979 4.488 0 40 JIAB CCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239322 YWSAZEOVBLRGLD-QZTJIDSGSA-N 463.485 4.266 0 40 JIAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1 9338348 YXCIMAFVTWKOOW-UHFFFAOYSA-N 486.521 4.028 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)N1CCc2ccccc21 9382806 WVIXZROSUCZUSS-UHFFFAOYSA-N 499.621 4.373 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccccc2)cc1OC 9491151 DXFSEMWQRVXHRD-LJQANCHMSA-N 450.516 4.300 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)cc1 9496714 INJPKEUOASWBCS-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9587687 ILSMXJKMGRNXKL-UHFFFAOYSA-N 484.961 4.195 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2CC(=O)c2cc(C)sc2C)cc1 9607811 CQSPEDUPGFAXBK-QFIPXVFZSA-N 463.559 4.412 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4)nnc2-c2ccncc2)cc1C 9728804 DGQDWLMUBQDPMF-UHFFFAOYSA-N 455.543 4.416 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1cccs1)Nc1nccs1 9750193 SFEBCOFFPWUSSZ-UHFFFAOYSA-N 454.558 4.440 0 40 JIAB Cc1nn(CC(=O)Nc2ccccc2Oc2ccccc2)c(C)c1S(=O)(=O)N1CCCCC1 9762612 NPDTUDGVXRNKMC-UHFFFAOYSA-N 468.579 4.106 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2nc(-c3ccc(Cl)cc3)no2)ccc1Cl 9783590 MASQOCJMHKYYBB-UHFFFAOYSA-N 484.361 4.431 0 40 JIAB Cc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9973790 PHLHPVWAFUTEHR-DHIUTWEWSA-N 475.497 4.086 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9974255 AAWKFWPCVAXUPK-INIZCTEOSA-N 451.386 4.105 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)ccc1Cl 10315273 LLCQFMQKPLQKMC-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1C 10442459 KVVYBYZHVZGAPZ-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB Cc1ccc(-n2c(=O)c3oc4ccccc4c3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1 12140752 YJNIMGAIZTWGMV-UHFFFAOYSA-N 473.916 4.177 0 40 JIAB COc1cccc2cc(-c3ccc(OCC(=O)Nc4ccc(NC(C)=O)cc4)cc3)c(=O)oc12 12321517 TVGURGCDYKCMDF-UHFFFAOYSA-N 458.470 4.445 0 40 JIAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 12756994 SEQQGVJUPPKERM-QHCPKHFHSA-N 493.025 4.025 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(Cl)c3)c12 12777042 QTBKKFGQSFDUMN-CQSZACIVSA-N 462.934 4.022 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)N2CCCCC2)cc1 12783681 PRZYJLRVPSUTAB-RUZDIDTESA-N 474.605 4.089 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(OC)ccc2Br)ccc1C 12974445 NCGWJTVXBXEOHA-UHFFFAOYSA-N 455.374 4.049 0 40 JIAB Cc1ccc([C@](O)(CCNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C(F)(F)F)o1 12974899 JRTXYDAHWLVINM-LJQANCHMSA-N 479.421 4.175 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 13114696 ZQPXWOJXLXMJFF-UHFFFAOYSA-N 463.515 4.341 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N1CCN(C(=O)c2cccs2)CC1 13128571 JGEOIRPOYMURBY-UHFFFAOYSA-N 474.611 4.435 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496331 GSAJLQRVPSXTSK-QHCPKHFHSA-N 475.622 4.318 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498683 VNWJWGYDVUSVOD-XMMPIXPASA-N 476.581 4.306 0 40 JIAB CCOC(=O)c1cc2sccc2n1CCC(=O)O[C@@H](C(=O)NC1CCCC1)c1ccncc1 13563231 CPVYKWJNIPYNDJ-JOCHJYFZSA-N 469.563 4.008 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OCC)c2)c2ccc(F)cc2)cc1 13646251 IXBAXEFOIPGZAG-UHFFFAOYSA-N 472.538 4.457 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)c(C)c1 13669732 ANADPIOZTIXYSX-UHFFFAOYSA-N 464.031 4.363 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1 14115354 FYZDRURCINWXSX-XMMPIXPASA-N 452.576 4.271 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc1 14138956 OQCSMNLMPWSOEO-VWLOTQADSA-N 453.542 4.215 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(OCc2csc(C)n2)cc1)c1nnc2ccccn12 14250150 VOWOPGXEKPXHIP-IBGZPJMESA-N 453.593 4.297 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc4nc(N5CCOCC5)sc4c3)c(=O)oc2c1 14253705 HGKMKUXHTPSQRX-UHFFFAOYSA-N 479.558 4.128 0 40 JIAB O=C(Nc1cc(Cl)ccc1F)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 14301858 CIBAFDFZMFSOCI-QGZVFWFLSA-N 475.767 4.424 0 40 JIAB CC(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)cccc12 16575000 LBMUVEMBTJBEFI-XMMPIXPASA-N 497.617 4.416 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)c(C)c1 18066605 GRWNEPCWOQKFMU-VPBXCIAMSA-N 498.970 4.474 0 40 JIAB CCCCN1C(=O)[C@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(Br)ccc21 20064244 RBDFSXOEUNLFJM-QHCPKHFHSA-N 454.368 4.475 0 40 JIAB biogenic COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4[nH]3)ccc2OC)c1 21580140 RJWRIPCSKIJYQM-UHFFFAOYSA-N 462.531 4.383 0 40 JIAB CCn1nnnc1NCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 22111872 DHIOXQMWJSSBPJ-UHFFFAOYSA-N 452.740 4.309 0 40 JIAB Cc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22997913 YXVFSBCWLOGRTD-FQEVSTJZSA-N 488.009 4.153 0 40 JIAB C[C@H]1CCc2c(sc3nc(SCc4nc(N)nc(Nc5ccc(F)cc5)n4)[nH]c(=O)c23)C1 24988137 GEOCERQZLDHZAF-JTQLQIEISA-N 469.571 4.052 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 31903526 PHLMXXSNXBTLNF-SFTDATJTSA-N 471.557 4.314 0 40 JIAB O=C(NCCCc1ccccc1)c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1 32951199 NIUPVXQYVNEPJB-UHFFFAOYSA-N 455.543 4.410 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)cn(C)c2c(=O)n1CCOC 33273936 GZCJKRMXTHORHM-UHFFFAOYSA-N 492.601 4.178 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3CC)cc2)cc1 33562208 FYTMDYOVPUQQHJ-UHFFFAOYSA-N 454.548 4.466 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 33937221 XXCJCELGZPZZEU-RCZVLFRGSA-N 490.608 4.097 0 40 JIAB CCOc1cc(CC(=O)N[C@H](CC(C)C)c2ccccc2N2CCC[C@H](O)C2)ccc1C(=O)O 35644637 OBMAZJVHPAVADF-NZQKXSOJSA-N 468.594 4.191 0 40 JIAB world CC1=CN2[C@@H]3C[C@H](O[C@@H]2NC1=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O3 37263058 MGEBAZCXJNKAQZ-KJNQLLBQSA-N 468.553 4.128 0 40 JIAB Cc1cc(C)nc(Nc2nc(Cl)nc(Nc3ccc(I)cc3)n2)n1 39324683 LIIBJTWPVBYNGM-UHFFFAOYSA-N 453.675 4.024 0 40 JIAB biogenic Cc1ccc(Cn2ncc3c(C(=O)N4CCC(C(=O)NCCC(C)C)CC4)cc(C)nc32)cc1 40151664 ZSKNKXGDNUSRBE-UHFFFAOYSA-N 461.610 4.111 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399456 OONPNKUPNLHHOD-INIZCTEOSA-N 488.331 4.284 0 40 JIAB O=C(OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccc(NC(=O)c2ccco2)cc1 41085955 KYPWUKGNJZGIOG-UHFFFAOYSA-N 478.530 4.401 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3cccc(C)c3)oc2N2CCN(C(=O)c3ccco3)CC2)cc1 44974588 UULXDIJJAVIDIZ-UHFFFAOYSA-N 491.569 4.347 0 40 JIAB O=C(c1cccc(I)c1)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317250 NWAOUUMXQXSJST-UHFFFAOYSA-N 498.645 4.463 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1 57487062 KFCWUZSIEVLSSM-UHFFFAOYSA-N 452.854 4.235 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccccc2OC)cc1 64817259 RFUAKWSZYGNYMM-UHFFFAOYSA-N 491.617 4.271 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 64985953 CVOVFYLDEPVWBY-CYFREDJKSA-N 450.560 4.137 0 40 JIAB Cc1cc(=O)c(C(=O)NCc2ccc(OCc3ccccn3)cc2)nn1-c1cccc(C(F)(F)F)c1 68734066 KOLUREHQSDKLJQ-UHFFFAOYSA-N 494.473 4.464 0 40 JIAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)NCc3ccccc3Br)C2=O)cc1 71768974 FRPNGLNFXCJIHK-UHFFFAOYSA-N 484.394 4.066 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)cc1 96113965 YNRRJRCQRJXROH-XUZZJYLKSA-N 457.438 4.062 0 40 JIAB biogenic O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccccc1 100398520 ZTENAZGKHLEEEX-PBFVBANWSA-N 469.324 4.041 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(O)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 102733971 QITWALHMIOPLRD-HKBOAZHASA-N 465.303 4.206 0 40 JIAB COc1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)c(C(C)=O)cc1OC 102833548 BYKIEIKDTZQLHU-KKQCZIFWSA-N 458.946 4.086 0 40 JIAB CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC(=O)Nc2ccc(C)cc2C)c2ccccc21 106171031 KQQDLOJRRURMAK-ZVDOUQERSA-N 450.583 4.249 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1ccc(C)cc1 109036982 HSGJHHHDFCEBIU-BKUYFWCQSA-N 490.512 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2Cl)cc1 216430877 FIWJKLXQRXMBKG-UHFFFAOYSA-N 455.923 4.048 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccco2)c1C 223715906 XWKHVGQGDZPRNA-PKTZIBPZSA-N 452.580 4.067 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 223748443 YFFHOLHSZZAGJM-UHFFFAOYSA-N 452.576 4.024 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224205053 YYTHHBWQSGJCMP-INIZCTEOSA-N 471.406 4.320 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c(C)c1 224207949 RMWVPVWBTIAGBR-IBGZPJMESA-N 499.460 4.347 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 224543655 RMQDVMFZBONFBG-NRFANRHFSA-N 491.426 4.397 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2C)cc1 225156851 UIEYORSMYAROEM-KQWNVCNZSA-N 450.560 4.417 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)c1 225411344 BPSKPMUASLUUGK-UHFFFAOYSA-N 450.560 4.376 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225605266 VSMLOTJUHCRWFV-HXOBKFHXSA-N 477.001 4.458 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1F 225607402 JSJDFJAIWOBADT-RPBOFIJWSA-N 486.576 4.408 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H]3CCCc4ccccc43)Oc3ccccc32)cc1 251268766 KBFYBAZFMRFQSG-DHLKQENFSA-N 462.571 4.145 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2ccnc3ccccc23)CC1 257306049 SSRMXPJAUQJZKE-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB Cc1nc2ccccn2c1CC(=O)N1CCO[C@]2(CO[C@@H](c3ccc(F)cc3)[C@H](C(C)C)C2)C1 257330603 XPBGFEOGBDYXPM-CAVYSCNFSA-N 465.569 4.356 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260771004 WGOLAMNQASBSSJ-YJYMSZOUSA-N 489.421 4.433 0 40 JIAB COc1ccccc1CN1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 306130445 JGLFXZDYJLEOSF-SVEHJYQDSA-N 485.632 4.072 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)cc(C)c2)CC1 408557556 NSWUQRYYYPXEKX-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB O=C(Nc1ccc(F)cc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408557699 HKRFSLQOPQEUPS-FQEVSTJZSA-N 450.894 4.147 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC)c1 408595301 MAVPHEZJEZGRSS-UHFFFAOYSA-N 468.579 4.483 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408660786 VHUOXRMJQVDRDR-OAHLLOKOSA-N 493.343 4.095 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)cc1OC 408810567 UDMONAGUOGKONQ-UHFFFAOYSA-N 461.947 4.362 0 40 JIAB Cc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 409060319 PUAMUUVCVRRRSG-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409354204 ADPSBFCNQVKCAK-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)NC[C@H]2CCN(c3ccc(Cl)cc3)C2)C1 588288769 UGYFHYIMJGOKAN-APWZRJJASA-N 463.409 4.406 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc(C(C)C)no3)CCO2)C1=O 643555535 AQMIWMLKVBSEAS-MUUNZHRXSA-N 497.636 4.443 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923192 MDIXZNRHQWRKLI-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 1008532 GQWWNHYULKGLMI-UHFFFAOYSA-N 489.601 4.011 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1C 1339349 YDPNXUBGPYWPRH-AREMUKBSSA-N 483.528 4.325 0 40 JIAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 2153203 OQQLMLVQQWKLGJ-DEOSSOPVSA-N 457.482 4.304 0 40 JIAB biogenic O=C(COc1ccc(Cl)cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 2239042 RKTXJYZMBNGMBG-UHFFFAOYSA-N 473.904 4.087 0 40 JIAB COc1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc(Cl)c1OC(C)=O 2436778 QJOAYTJTRXRCCW-CHHVJCJISA-N 497.672 4.223 0 40 JIAB COc1cc(-c2nnc(SCc3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)cc(OC)c1OC 2660156 CEOWRERWTKAOJU-UHFFFAOYSA-N 486.575 4.232 0 40 JIAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 2797070 KNLUNFGDFNNHNA-UHFFFAOYSA-N 457.910 4.070 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2)cc1 3354504 GSVYBRLSFUWJSL-UHFFFAOYSA-N 480.952 4.110 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1cccnc1 4388402 FWKPJZOJEOCACF-UHFFFAOYSA-N 464.576 4.405 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)c(C)c2)c1 6143062 BMIDBWAJISBGQR-KRWDZBQOSA-N 498.532 4.322 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N[C@@H](C)c1ccc(F)cc1)n2CC 6346829 INPMSWJNWINFIU-INIZCTEOSA-N 492.642 4.195 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O 8722242 ALFFLVXCWPWJLC-CIAFOILYSA-N 477.542 4.188 0 40 JIAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8773597 LNWCYLWEVHQESP-MJGOQNOKSA-N 471.948 4.009 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cc(C)n(-c5cc(C)on5)c4C)C3=O)ccc2c1 8891181 UGLAJXMSHSZPJY-MHZLTWQESA-N 486.528 4.202 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238412 RVEQQJUXRMLQGO-LEWJYISDSA-N 461.522 4.491 0 40 JIAB COc1cccc2cc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc5c(c4)OCO5)n3C)oc12 9328632 ZHRFMZUPIAIICS-LBPRGKRZSA-N 452.492 4.085 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 9373184 XWXKREWCZOVNIH-UHFFFAOYSA-N 451.577 4.289 0 40 JIAB O=C(N[C@@H]1CCSc2c(F)cccc21)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9376414 GVMCPVWKPXABON-CZIOWHBQSA-N 460.596 4.192 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N[C@H](C)c3ccc(F)cc3)nnc12 9464347 WCFJGJLAMSWLPS-CVEARBPZSA-N 467.570 4.341 0 40 JIAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12 9472266 ZEWSPMWIAPGVKK-UHFFFAOYSA-N 471.590 4.442 0 40 JIAB O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)N1CCc2ccccc2C1 9494235 UASOQAQXAMITHX-UHFFFAOYSA-N 480.387 4.472 0 40 JIAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCc2ccccc21 9540606 TTWAXLWWEALCPA-QGZVFWFLSA-N 482.533 4.151 0 40 JIAB Cc1cccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 9632371 XHGABNAGGAVXNZ-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB CCS(=O)(=O)c1ccc2oc(NC(=O)COc3ccccc3Cc3ccccc3)nc2c1 9641883 OQHOZZVKGDARRH-UHFFFAOYSA-N 450.516 4.230 0 40 JIAB COc1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cc1OC 9662120 OILBVHQXQKMDHR-UHFFFAOYSA-N 497.411 4.139 0 40 JIAB C[C@@H](NC(=O)CSc1n[nH]c(=O)n1CCc1ccccc1)c1ccc(Cl)c(Cl)c1 9691923 JUWQQADAMVTJBS-CYBMUJFWSA-N 451.379 4.090 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 10325258 RYOSTADQAHSDNH-JTQLQIEISA-N 451.759 4.449 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(=O)c12 11279101 HHXDOXFNZFSDAU-UHFFFAOYSA-N 486.597 4.311 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CC=C(c2ccccc2)CC1 12567488 VNKNPGXDOCLLHQ-UHFFFAOYSA-N 454.592 4.189 0 40 JIAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc2c(c1)CCCC2 12576865 VEDXPRVTTQKZQY-HNNXBMFYSA-N 472.515 4.116 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1cccc(Br)c1 12631321 QIQNKLSVFQSZTJ-UHFFFAOYSA-N 489.347 4.273 0 40 JIAB CCC(CC)[C@@H](CNC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCOCC1 12853601 NBBORPYESKRLMQ-LOSJGSFVSA-N 486.056 4.454 0 40 JIAB Cc1sc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)nc1-c1ccc(F)c(F)c1 12986343 BKEJNZUWHDZRQM-NSHDSACASA-N 463.531 4.360 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)n2)cc1 12987790 CITKYUNXSIGOFG-UHFFFAOYSA-N 473.558 4.141 0 40 JIAB Cc1cc(N2CCN(CCC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)nc(C(C)C)n1 12999356 HPTDAIBOUUQHNI-UHFFFAOYSA-N 471.605 4.290 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N[C@H](C)[C@H](O)c3ccc(O)cc3)c2c1C 13041331 MFUXEDDIQLCWCX-IERDGZPVSA-N 484.622 4.402 0 40 JIAB CCn1c(-c2cccc(S(=O)(=O)N3CCCC3)c2)nn(CN(C)Cc2ccc(C)cc2)c1=S 13070138 CYAFOQONZINRJJ-UHFFFAOYSA-N 485.679 4.283 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 13128859 NYMOIWKEYLSFOY-INIZCTEOSA-N 487.582 4.251 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495813 BGZABQAZKQXKGL-DQEYMECFSA-N 486.620 4.198 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13506305 QYAVDUUKYZNREX-XMMPIXPASA-N 476.602 4.015 0 40 JIAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)NC(=O)NCc5ccccc5)(C4)C2)C3)cc1 14357579 ATFJOVLUTKFAEI-LDCALFFHSA-N 460.574 4.402 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 15221772 WURTZFFDMKGGKV-MRXNPFEDSA-N 464.971 4.007 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 16043200 LRBDFTCHXNSVFG-TUVUNVSASA-N 465.546 4.383 0 40 JIAB biogenic COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccoc3)ccc2OC)cc1Br 16231531 FVQVYTGUBUXRON-UHFFFAOYSA-N 481.324 4.112 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nc3nc(C)cc(C)n3n2)c2c[nH]c3ccccc23)cc1 18346543 OBQOJXGHAHPWDG-OAQYLSRUSA-N 486.601 4.271 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1Cc1ccccc1 19526619 WLUHEFXYVXETQZ-AREMUKBSSA-N 480.572 4.183 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)cc2c1 19563401 GKRWMWPMFACFHK-VWLOTQADSA-N 470.577 4.176 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20047446 MDEPGHIKWGFCQL-UHFFFAOYSA-N 496.629 4.483 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(Cl)c1 20047464 XZOGLNJMBZYXJY-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 20485662 UYVKRHFRIQQRCE-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 20492050 USKRZIWAZWSEHJ-UHFFFAOYSA-N 484.021 4.259 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)[C@H](c3ccco3)C2)cc1 21372448 JDKZAOLNYAOLQD-QFIPXVFZSA-N 487.585 4.186 0 40 JIAB C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 22010546 IMJKSNCGPJMMNH-CYBMUJFWSA-N 478.910 4.148 0 40 JIAB COCc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c(=O)c1CCC(C)C 22448858 GSUXFOCDIIOTOY-UHFFFAOYSA-N 460.622 4.417 0 40 JIAB Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 22520699 GARJMTKSVICSTF-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CC1 22742175 RLIPIIXNPMNBFD-LFIBNONCSA-N 484.625 4.484 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1 23074932 BQOCTMLBCAPPKE-UHFFFAOYSA-N 471.406 4.255 0 40 JIAB CCOC(=O)c1ccc([C@@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccc(Cl)cc3)[C@H]2C(=O)OCC)cc1 26895055 QXRSPEKZNVFZJE-CMOCDZPBSA-N 473.953 4.056 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1 30751673 NWWBPBQPYAMHPM-FQEVSTJZSA-N 466.987 4.317 0 40 JIAB CC(C)c1c(C(=O)NCCNC(=O)c2ccc(Cl)cc2)cnn1-c1ccc(C(F)(F)F)cn1 30847981 QHDGIJIMURHBBR-UHFFFAOYSA-N 479.890 4.223 0 40 JIAB O=C(COC(=O)c1ccco1)c1ccc(-n2nncc2-c2ccccc2Br)cc1 32929418 OCUVOTOQGFBSSQ-UHFFFAOYSA-N 452.264 4.330 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1 32983507 YEUAAPCLMDFNLA-DZSIALKYSA-N 454.514 4.498 0 40 JIAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCc5ccc(F)cc5)CC4)nccn3n2)c1 33266705 KNNDYXLXVDJETQ-UHFFFAOYSA-N 459.525 4.077 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)o1 33388459 NJLMBAWFBIFXBL-VCHYOVAHSA-N 481.442 4.398 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)N5CCCc6ccccc65)n4ccn3n2)cc1 38487000 WSFWKFWEBQOWTO-UHFFFAOYSA-N 470.558 4.124 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cc(=O)c2ccccc2o1 38693554 NEEMJYHMPWOFNC-UHFFFAOYSA-N 478.501 4.326 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccc(Br)cc4)c3C)cc(=O)n2o1 41089628 NXQOIPUUCXWBDH-UHFFFAOYSA-N 496.317 4.276 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 44900863 MPELZLYKOQDIMM-UHFFFAOYSA-N 478.920 4.228 0 40 JIAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)Nc3ccccc3O)CC2)c1 57312692 PZMDVARQCSESEH-VWLOTQADSA-N 459.546 4.431 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)C2)cc1 58355352 LXFBBCGJARRKJM-QPPBQGQZSA-N 464.610 4.118 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(OC)c(O)c5)c(=O)n42)c2ccccc2CC3)cc1 58856697 BLCSDERTGBAMFE-QPJBPQEWSA-N 496.588 4.042 0 40 JIAB CC(=O)NC1(c2noc(CCC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)n2)CCCCCC1 59994308 WUTMAKQYXSTNCU-OAQYLSRUSA-N 480.613 4.468 0 40 JIAB Cc1cc(C(=O)N2CCSCC2)ccc1NC(=O)COc1cccc(NC(=O)c2ccco2)c1 62602523 OCECCGSECCAEJI-UHFFFAOYSA-N 479.558 4.047 0 40 JIAB COC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1 67292357 GQCGMBQZHMLBKU-ZZNYDNHMSA-N 485.334 4.123 0 40 JIAB O=C(O)C(=O)/C(=C/c1ccc(Sc2ncccn2)c([N+](=O)[O-])c1)c1ccc2ccccc2n1 96767159 AWWBWMGPHUVXRU-FOWTUZBSSA-N 458.455 4.279 0 40 JIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)c1 96879020 IZHKXTIAYLCSRS-XMHGGMMESA-N 467.547 4.500 0 40 JIAB C[C@H](c1ccc(Br)cc1)N1C[C@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 102157330 WKGYIJPAKTYYHC-XWXRQGFWSA-N 468.347 4.036 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1Cc1ccccc1 102766402 LMSKLLAADBTPBF-YPAWHYETSA-N 463.331 4.496 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NC2CCCC2)n1C 107729625 AEFGAYWIKUBTTN-GOSISDBHSA-N 464.035 4.137 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)S(C)(=O)=O 148937823 XKYSVJNCLYGLNC-UHFFFAOYSA-N 478.014 4.116 0 40 JIAB CCOc1ccccc1NC(=O)COc1c(Br)cc(C(=O)O)cc1Br 217737650 CHGGIRIUMGTPFI-UHFFFAOYSA-N 473.117 4.326 0 40 JIAB CC[C@H]1CSC2=N[C@H](c3ccccn3)[C@@H](c3ccc(O)c(I)c3)N21 222666909 NJDIKYDMZPFVHQ-JCURWCKSSA-N 451.333 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Oc1cc(C)ccc1C(C)C 224001378 AMFYYPKCOFEMSI-SFHVURJKSA-N 460.596 4.318 0 40 JIAB Cc1ccccc1CN(C(=O)CCCN1C(=O)c2ccccc2C1=O)[C@H](C)C(=O)NC1CCCCC1 224697531 CWYCDVHDXOAZFE-OAQYLSRUSA-N 489.616 4.237 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825949 NAUFDXMGVIUYHW-UHFFFAOYSA-N 495.601 4.425 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 225029747 OKRIADVQOIYQMG-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 225188953 MVAAGEQDPRSYBR-QFIPXVFZSA-N 456.558 4.469 0 40 JIAB Cc1ccc(CN(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2C)S(C)(=O)=O)cc1 225413478 BVPHHVHNTGRZKS-SANMLTNESA-N 450.604 4.279 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccc(F)cc1 225588121 ILVZZGOHEZUINE-KSNOWIBYSA-N 493.608 4.203 0 40 JIAB CCOc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc1OCC 225695774 SQGFZPSTOJNNSF-NRFANRHFSA-N 454.611 4.401 0 40 JIAB C[C@@H]1COC[C@@H](C)N1CN1C(=O)[C@]2(SCC(=O)N2c2ccc3ccccc3c2)c2ccccc21 226757875 RQPWZKPRWDFAEG-DRGJWEBESA-N 473.598 4.186 0 40 JIAB CC1(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccccc2)CCN(Cc2ccccc2)CC1 257264850 LWGLIIZEKIPSAW-VWLOTQADSA-N 459.634 4.201 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)c(C)c1 260743362 PDAMFZLZVVWISW-IBGZPJMESA-N 491.451 4.364 0 40 JIAB Cc1cc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)ccc1Br 408549511 ZFAFDXLJHYNJTK-UHFFFAOYSA-N 490.217 4.233 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NCCC1=CCCCC1 408562129 NALXQJUIXHGADN-UHFFFAOYSA-N 454.592 4.132 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c1C 408616145 WMZKZONYEYLHFL-LJQANCHMSA-N 477.586 4.052 0 40 JIAB Cc1ccc(CN(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)cc1 408620884 MSLSQUVXXMLLST-UHFFFAOYSA-N 491.657 4.152 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cc(C)ccc1C 408624309 SEYMIFHAGZFFAU-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@H]2C1 408640178 HZDVAZPOJCGUMI-AERDPVEMSA-N 480.948 4.224 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 408669967 WNXZFCLUIDMKQL-SFHVURJKSA-N 463.317 4.330 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)cc1Br 408673029 XZOQIPCGPCNJFW-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB COc1cc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c(OC)cc1Cl 408678954 LGOWZQLDKHQBKE-UHFFFAOYSA-N 461.367 4.196 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409122713 AZQPXBDCCCZQLV-DEDYPNTBSA-N 457.504 4.045 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(COc3ccccc3)oc2=S)sc(C(C)=O)c1C 409171280 ZZERHVOWZGUERT-UHFFFAOYSA-N 475.548 4.173 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409340057 PRMZHHIMPITDGL-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB O=C(O)CCCOc1ccc(S(=O)(=O)N2CC3(CCC3)c3c(F)cccc32)cc1Cl 522397523 FGVRJPRBHOJUPQ-UHFFFAOYSA-N 453.919 4.353 0 40 JIAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 585269191 ZLBJEIFWRDBMMQ-HXUWFJFHSA-N 491.824 4.372 0 40 JIAB OC1(COc2ccccc2F)CCN(Cc2cccc(OCCCN3CCCCC3)c2)CC1 585280560 PORPEFJGIXSPAX-UHFFFAOYSA-N 456.602 4.486 0 40 JIAB O=C(Nc1n[nH]cc1-c1ccccc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 1558718412 HDQXOWBBVFZSQH-UHFFFAOYSA-N 454.458 4.408 0 40 JIAB Cc1c(CN2CCC(N3C(=O)NCCCc4ccccc4[C@H]3c3ccccc3)CC2)cnn1C 2037978141 DDXZHHXSQMRUAV-HHHXNRCGSA-N 457.622 4.440 0 40 JIAB Cc1c(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 631792 NXLMXXKAAHEUGP-DEOSSOPVSA-N 474.948 4.189 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 633810 JUAGWSKUDDONNP-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 793195 KJGAADUUMLYDRL-DJJJIMSYSA-N 474.395 4.253 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339335 AEOFHUFPXCAUGX-SANMLTNESA-N 483.528 4.271 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)n1ccc(-c2ccc(Oc3ncccn3)cc2)n1 1402038 DCQGNGRFOHAGMY-UHFFFAOYSA-N 457.309 4.132 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 2094347 VWBDAIDVIJWGOX-PVHODMMVSA-N 479.580 4.171 0 40 JIAB biogenic CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2104668 OWOCXUSMRRDWMF-QFIPXVFZSA-N 476.529 4.116 0 40 JIAB biogenic COc1ccc(Cn2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 2290567 OLZNDFBJSZYUJN-UHFFFAOYSA-N 451.530 4.196 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 2328291 VWMBOFOHCDXBDH-UHFFFAOYSA-N 465.922 4.442 0 40 JIAB COc1ccc(NC(=O)[C@@H](CCSC)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1 2328908 VRRPGQJMPPUFOZ-QGZVFWFLSA-N 453.347 4.358 0 40 JIAB COC(=O)c1c(N[C@@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)sc2c1CCCCC2 2374056 NBUFFNIRFBQALV-QFIPXVFZSA-N 498.523 4.006 0 40 JIAB Cc1ccc(S(=O)(=O)N2CN(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1C 2437223 JWTDEDPFABJFHI-UHFFFAOYSA-N 474.542 4.148 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1Br 3297023 AVARKNOJBTUBDL-UHFFFAOYSA-N 480.361 4.351 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)sc(C)c1C 3321198 AFKWYGCFMGFIAV-UHFFFAOYSA-N 495.630 4.322 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 3398657 BAPONPSJWZTYBB-UHFFFAOYSA-N 482.612 4.216 0 40 JIAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(Oc2ccccc2)c1 3636412 SRYCGECAAXKQOF-JOCHJYFZSA-N 452.532 4.319 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 6089906 JQXCDULMPLYEOX-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB CCOC(=O)c1ccc(-c2sc3nc(N4CCOCC4)c4c(c3c2N)CC(C)(C)OC4)o1 8387488 QZYKNSOTHUEVPF-UHFFFAOYSA-N 457.552 4.003 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 8430553 XUJAHDMHYDEYIL-NRFANRHFSA-N 471.557 4.397 0 40 JIAB CCN(c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1)C(C)C 8634995 QUQLTNXHOJRSDS-QHCPKHFHSA-N 487.398 4.090 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(N2CCCC2=O)c1)c1cccs1 8745473 SPZWHPYBOODTNN-JOCHJYFZSA-N 472.570 4.336 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)N4CCC(C(=O)N5CCCCC5)CC4)c(=O)c23)cc1 8772410 VRXUUUVESVAISU-UHFFFAOYSA-N 492.645 4.075 0 40 JIAB CC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(C)(C)C)cc1OCCOCCO2 8892820 DDXWPNDWCFAIHJ-UHFFFAOYSA-N 458.551 4.449 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc(Br)cc1F 9121179 LHTWWAVBGKWPLA-UHFFFAOYSA-N 484.391 4.122 0 40 JIAB CCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239323 YWSAZEOVBLRGLD-ZWKOTPCHSA-N 463.485 4.266 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2nc(-c3ccc(OC)c(OC)c3)no2)C2CCCCC2)cc1 9355742 OZQCXHRRVCCLFU-UHFFFAOYSA-N 487.578 4.286 0 40 JIAB O=C(Cc1cccs1)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1 9444989 TZERZAWPQKBCPT-UHFFFAOYSA-N 492.022 4.220 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 9533729 FRUYKVYCWFZUID-LYZGTLIUSA-N 481.508 4.367 0 40 JIAB Cc1ccc(-c2nnc([C@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1 9666695 QHDNQICWCVJVDW-SFHVURJKSA-N 462.579 4.375 0 40 JIAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 9742039 CDXFDHMWUMMZDJ-GOSISDBHSA-N 459.973 4.034 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3cc(OC)cc(OC)c3)N(Cc3cccs3)C2=O)cc1 9934254 BPJGUUWLAOETBP-QFIPXVFZSA-N 495.557 4.140 0 40 JIAB COc1cc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)ccc1OC(C)C 10112626 YHPYIAAWGFHMGC-UHFFFAOYSA-N 454.548 4.213 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10326495 FSNYQCTVRRUBIV-LJQANCHMSA-N 464.587 4.116 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCc3nc4sc(C)c(C)c4c(=O)[nH]3)c2)c1 12507852 QRPGGCFPBGETDV-UHFFFAOYSA-N 497.598 4.376 0 40 JIAB O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(c2ccccc2Cl)CC1 12517173 CAINWSLXTVUAHP-UHFFFAOYSA-N 488.824 4.050 0 40 JIAB COc1ccc(CCNC2=NN=C(c3cc(C)n(CC(F)(F)F)c3C)CS2)cc1OC 12537963 SCQRGPWPOVBANG-UHFFFAOYSA-N 454.518 4.324 0 40 JIAB CCCn1c(CSc2nc3ccccc3c(=O)n2C(C)C)nc2cc(S(=O)(=O)N(C)C)ccc21 12603394 UERXNQSEBOYBAL-UHFFFAOYSA-N 499.662 4.280 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1cccc(I)c1)c1ccc(Cl)cc1 12629124 STHCBGKBTBLQCJ-INIZCTEOSA-N 451.695 4.198 0 40 JIAB COc1cc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)cc1Cl 12762052 POKNECXRHZEHNE-UHFFFAOYSA-N 455.824 4.007 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O 12779890 JAWWXPGEFBNCOV-HNNXBMFYSA-N 457.983 4.156 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCCCC2)cc1 12807416 HCUORKQWJVOSPP-AREMUKBSSA-N 482.584 4.351 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1OC 12885273 ZMLOCEUGXJOVDI-UHFFFAOYSA-N 474.892 4.169 0 40 JIAB COc1cc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)cc(OC)c1OC 12894451 BSFHBBHTNDAUQM-UHFFFAOYSA-N 467.518 4.412 0 40 JIAB biogenic O=C(COc1ccc(F)cc1Cl)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 12974961 AGBHVZVIIDDHIK-LBPRGKRZSA-N 456.827 4.326 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13032491 XCHFDXLNYSDPHU-HSZRJFAPSA-N 463.513 4.243 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506660 FCHQAFMIWVWEME-VWLOTQADSA-N 477.561 4.361 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 13670117 ZOERXJBPFNQWEG-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB CSc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681553 OBGLGYZPAJEYHD-NRFANRHFSA-N 454.573 4.145 0 40 JIAB NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1 14142386 FDIQCAHYWOHZSQ-OTOIZHKDSA-N 468.582 4.112 0 40 JIAB CSCCc1[nH]c(SCC(=O)Nc2nnc(SCc3ccccc3)s2)nc1C 15085652 SNHZXQSFAVTYJH-UHFFFAOYSA-N 451.668 4.498 0 40 JIAB O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1cccs1 16430530 KLYOAZOTUBEACA-UHFFFAOYSA-N 464.160 4.098 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2N2CCOCC2)c1 17875861 HOOZMCWFINYBJN-UHFFFAOYSA-N 478.405 4.450 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 18244799 WPGQABCIAJNACH-WNLBNGGTSA-N 474.557 4.188 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19818239 BUHSWVJNQCADOP-PKTZIBPZSA-N 465.550 4.215 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCSCc2ccccc2)cc1 19856906 SDQKIAPYUZKABJ-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868168 XGVJNPFRVNCGAW-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1ccc([C@H](CC(=O)N2CCc3ccccc3C2)N(C)S(=O)(=O)c2ccccc2)cc1 19936187 YVJBDBCGWXFXOR-VWLOTQADSA-N 464.587 4.032 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20040950 ZGSKSBDMANSNHC-UHFFFAOYSA-N 467.056 4.319 0 40 JIAB COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 21580229 YOPLTNZRBDRKKN-UHFFFAOYSA-N 460.515 4.137 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 22229890 SHYZWLDFNITHDD-KRWDZBQOSA-N 476.904 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1 22535457 IVHPICWRZCOVJV-FQEVSTJZSA-N 454.567 4.245 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(F)cc2)cc1Cl 22539632 QSETZDXOXQQNHN-AOMKIAJQSA-N 490.984 4.255 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 22747581 NELUSBBPANCWBN-UHFFFAOYSA-N 489.553 4.411 0 40 JIAB CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4ncsc4c3)nc12 22998249 SCYBYRGIPTZEBA-UHFFFAOYSA-N 468.604 4.284 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 23968534 JIESAOBYPVLUEQ-YADHBBJMSA-N 452.601 4.058 0 40 JIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)NC1(c2ccc3c(c2)OCCO3)CCCC1 27366052 WSVCEXZXCQHJMQ-HXUWFJFHSA-N 456.608 4.086 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(Cc3ccc(F)cc3Cl)c2C)c1 32610617 RPTXJYKVKQLUHC-UHFFFAOYSA-N 453.923 4.159 0 40 JIAB Cn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCc3cccc(Cl)c3)nnc12 33256818 XHKKGWGHAMZUAU-UHFFFAOYSA-N 467.982 4.199 0 40 JIAB Cc1ccc(-c2ccc(N3CCC[C@@H](C(=O)N4CCN(c5ccccc5F)CC4)C3)nn2)cc1C 48990583 OZMLBAMGGFXIJR-HSZRJFAPSA-N 473.596 4.465 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4cc(C)cc(C)c4)cc3)CC2)cc1 57317166 OOVXYPVZRBVKJP-UHFFFAOYSA-N 473.573 4.292 0 40 JIAB CC(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426507 BTUQBQKOWZRLCE-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB CCN(CC)CCn1ccc2cc(NC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)ccc21 58174329 CEIDNVIERYGLBN-UHFFFAOYSA-N 450.627 4.254 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(Cl)ccc3C)Oc3ccccc32)cc1 64986294 LSNHTOVOMCXENR-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB CN(Cc1ccccc1)c1nc2ncn(CC(=O)Nc3ccc(C(F)(F)F)cc3)c(=O)c2s1 67225832 LSZVXCXKNXOIAY-UHFFFAOYSA-N 473.480 4.147 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5cccc(Cl)c5)CC4)ccn3n2)cc1C 67262292 NWDWBQLCYAGDDS-UHFFFAOYSA-N 490.007 4.172 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c(OC)c1 67292282 FRUUEZWMBRFRLW-LTHSRMNQSA-N 487.350 4.354 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c(OC)c1 72341302 FRKDLPICBMEXAK-AWEZNQCLSA-N 475.467 4.287 0 40 JIAB COc1ccc(-c2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)no2)cc1OC 73667348 SCSJEXUGBKTVAU-UHFFFAOYSA-N 459.458 4.444 0 40 JIAB COc1cccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1 79112388 VRKOIPWSLBCWIP-HXUWFJFHSA-N 455.561 4.120 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN([C@H](C(=O)Nc3ccc(F)cc3)c3ccccc3)CC2)c(C)c1 89568841 QEIJYRCBIWRLMK-VWLOTQADSA-N 495.620 4.437 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=S)NCc3ccccc3)C2=O)cc1 102438733 YGWBOARINPBSDT-XMMPIXPASA-N 457.599 4.246 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)C(C)C)c1 103945319 UNLOMFTYUAHFBD-HOIFWPIMSA-N 488.654 4.031 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)NC(C)C 216339904 XYZYMMLWUONYML-DEOSSOPVSA-N 452.576 4.210 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 222585558 DSUGYRLIIGGBMG-UHFFFAOYSA-N 492.553 4.281 0 40 JIAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 222771805 RFJCKYGBDZWHHB-SFHVURJKSA-N 474.623 4.179 0 40 JIAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223157756 SRCXCPNWYKUIDG-JWQCQUIFSA-N 478.618 4.045 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccccc2)cc1 223742085 AFUZXXWRPRIAQS-HXUWFJFHSA-N 452.576 4.201 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223834195 WYOMHSDRRQMNLA-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB Cc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)cc1C 223907955 SDZWIKZYSZGBEY-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223916356 DDMZOVDNUXNDGD-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CCCC[C@@H](CC)CNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223925706 HBFYZAOUTLQAEF-GOSISDBHSA-N 462.612 4.475 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 224073067 WTOYGEOQQVLPTE-JWGURIENSA-N 461.543 4.293 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 224702776 JUCNKUNINHYUQM-KRWDZBQOSA-N 489.410 4.095 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)cc1NS(C)(=O)=O 225470961 ANKYBOYCLDXSTG-RBUKOAKNSA-N 474.633 4.009 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 226075430 UVLNPVSGNTWRGT-UHFFFAOYSA-N 499.416 4.138 0 40 JIAB Cc1ccc([C@@H]([C@@H]2C(=O)N(C)N=C2c2ccccc2)[C@H]2C(=O)N(C)N=C2c2ccccc2)cc1 248050013 ADPNQJYSAMRHJI-JOZNFPNDSA-N 450.542 4.064 0 40 JIAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4nc(C)[nH]c4c3)C2)cc2ccccc12 257203367 APRIJBUQDJOFLV-HXUWFJFHSA-N 472.593 4.296 0 40 JIAB COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(CCc3cccc(F)c3)n2)c(OC)c1 257223833 DZCCJXRJOAQXSE-QFIPXVFZSA-N 451.498 4.458 0 40 JIAB COCCNc1nc([C@H]2CCCN(CC(=O)Nc3ccc4c(c3)OCCCO4)C2)cc2ccccc12 257285352 PGRSXJKBMLFZJD-NRFANRHFSA-N 490.604 4.273 0 40 JIAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(F)cc2F)C1)N1CCOCC1 257289190 PXKYXCFNIRBXBV-RUZDIDTESA-N 492.950 4.169 0 40 JIAB O=C(C[C@H]1CN(C(=O)C2CCC(F)(F)CC2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCOCC1 257316131 VEHFFPQZZIQKNC-RXVVDRJESA-N 484.971 4.010 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)O2 260853261 WGYLYPZPSUPSCS-XMMPIXPASA-N 479.602 4.136 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2 260903939 YCQRLSSIVHDKDG-GOSISDBHSA-N 472.485 4.048 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N1CCN(c2cccc(Cl)c2)CC1 408543464 DQZXTQNNNFYRFF-UHFFFAOYSA-N 487.984 4.023 0 40 JIAB COc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccccc3F)cc3cc(Cl)ccc32)cc1 408572992 BABXPIWIHPFWAS-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCC(C)CC1)c1cccc(C(F)(F)F)c1 408593806 OIRNZVBPCWNIMA-UHFFFAOYSA-N 484.540 4.476 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)cc1 408615135 MIOOHBIRLYNGDC-LJQANCHMSA-N 475.520 4.146 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)c3)C(=O)[C@@H]2C1 408646000 VIBSCIWPTCEDMX-BNFNDTKFSA-N 474.557 4.127 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)c(C)c2)CC1=O 408646694 WCJMZYPCQBNCEM-MZYLBHOOSA-N 486.568 4.362 0 40 JIAB CCN1CCC[C@H]1CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408647138 BDTSCNQTQWQMBA-QFVJZIIXSA-N 455.385 4.064 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408661757 HOFUJIVVWKJIJH-UHFFFAOYSA-N 462.502 4.306 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408662504 DYAWQULYVJSAJB-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408668396 SQHJJFQSWKTELM-UHFFFAOYSA-N 468.428 4.013 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408685965 QQBVLEPLFBHMDX-SFHVURJKSA-N 450.926 4.134 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408700349 DNAULPZYDZSRDK-LJQANCHMSA-N 460.596 4.257 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)S2)cc1 408779870 MNPGMZLEASTMCF-IFNMQTAJSA-N 462.955 4.062 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccccc2OC)cc1 409026872 CIRKANXLBLASSJ-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)c(C)c1 409151484 BSDKEOKUOKOKDS-UHFFFAOYSA-N 495.649 4.290 0 40 JIAB Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(I)c3O)C2=O)c1 409238145 VXQBKLDBFSPBBZ-VIZOYTHASA-N 468.678 4.052 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409358734 LMBDBSJDVKJGII-CVEARBPZSA-N 472.014 4.412 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O 409370279 OCIKWDSQOYJTRY-RZNTYIFUSA-N 456.303 4.479 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409386291 DSUIRCSDRHQLPF-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc([C@H](NC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)C(C)C)cc1 589749568 QDXPYPKZEMVVTB-MZNJEOGPSA-N 479.577 4.416 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3cccc(OC)c3)Cc3ccccc31)N2C 643577713 WZSHHHFFEBZTHR-PKTZIBPZSA-N 479.621 4.102 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCOc2ccc(F)cc2)Cc2cc(F)c(F)cc21 643581427 QSCDALGHIYLAQP-UHFFFAOYSA-N 491.554 4.370 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccncc4)cs3)cc2)C1 755254 BXXJCUKLNLPABX-HZPDHXFCSA-N 456.593 4.124 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c(OC)c1 924649 KRWFDVYJDOYYRA-UHFFFAOYSA-N 461.547 4.136 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(Cl)c1 941742 WKFCKQBQTMRPKH-OAQYLSRUSA-N 497.334 4.383 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1cccc2ccccc12 952551 SSWHBOGMICTWFG-UHFFFAOYSA-N 478.504 4.474 0 40 JIAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@H]4CCCO4)CC(=O)N32)cc1 2096425 IDZGCRJCHQXFPW-MHLNXUHPSA-N 457.574 4.155 0 40 JIAB biogenic COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3OC)C2=O)cc1 2118790 KXALGAISZPTCBL-RBJSKKJNSA-N 481.552 4.070 0 40 JIAB biogenic CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2147526 BKJPGOIXEUZYAC-FQEVSTJZSA-N 457.548 4.079 0 40 JIAB biogenic CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(OC)c(OC)c2)s1 2400854 AQZISYDHGSRDMC-HXUWFJFHSA-N 463.515 4.282 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 2411823 JNNXJMDXEHMHNQ-QHCPKHFHSA-N 480.561 4.096 0 40 JIAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O 2661742 HNFPHRDBTIOMJO-BMLIUANNSA-N 451.367 4.163 0 40 JIAB Cc1nn(CCc2nnc(-c3cc4nc(C5CC5)cc(C(F)F)n4n3)o2)c(C)c1Br 2785034 XPTGTMHLRWELTL-UHFFFAOYSA-N 478.301 4.413 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)N[C@H](C)C(C)C)n3N)c3ccccc3n2)cc1 3314658 CPTZXOUPLCAFQO-QGZVFWFLSA-N 460.607 4.435 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2cc(NC(C)=O)ccc2OC)sc2c1CC[C@H](C)C2 3375064 HLRPWGVIBJECON-UONOGXRCSA-N 473.595 4.456 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)cc1Br 4120483 ANDRILFCSRGRHZ-UHFFFAOYSA-N 460.372 4.159 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1 5949170 JVESRRJQKKHATM-HSZRJFAPSA-N 474.586 4.007 0 40 JIAB COCCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2ccccc2cc1O 6905354 ORIWOSJSULQJRB-UHFFFAOYSA-N 474.586 4.127 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21 8595156 SAADRJLKFYUBMF-SANMLTNESA-N 491.544 4.143 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc(C(=O)NC3CC3)c2)[C@@H]1c1ccccc1OC 8744992 BJIFSCKYAUFLCI-RDGATRHJSA-N 463.578 4.306 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(C)c3)cs2)cc1 8850545 PYLOLBJWBHGWOA-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)cc1OC 8903788 VCLWZLPYCGEIMA-UHFFFAOYSA-N 459.549 4.006 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccccc2)CC1 9062843 TWMBNRPNJHGVGS-UHFFFAOYSA-N 455.624 4.102 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1 9237960 AUPIZHBGRCTGCS-FCHUYYIVSA-N 473.558 4.360 0 40 JIAB O=C(CSc1nc2ccccc2n1CCc1ccccc1)N1CCN(c2ccccn2)CC1 9375909 ZASKSLGTMWJFCP-UHFFFAOYSA-N 457.603 4.115 0 40 JIAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2Cl)c1 9449885 KEUYQNQNRYXJHT-UHFFFAOYSA-N 487.940 4.424 0 40 JIAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(Cl)cc1Cl 9465553 NHBHQGPHIZCAKS-WDEREUQCSA-N 480.316 4.412 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)o3)cc2C1 9481053 QRBZSJBFFQCOKS-GHMZBOCLSA-N 455.565 4.212 0 40 JIAB CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9526077 QQVMTIFPLXDNRI-QGZVFWFLSA-N 451.957 4.393 0 40 JIAB O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc(F)cc2Cl)c1=O)NCc1ccc(F)cc1 9616221 NRPZTEPDPNMFIY-UHFFFAOYSA-N 497.929 4.240 0 40 JIAB Cc1c(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)nnn1-c1ccc(F)cc1 9638375 MGOZWHOOIJMHMW-UHFFFAOYSA-N 459.304 4.248 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 9792023 XRCRYVFGXYLGOR-UHFFFAOYSA-N 465.506 4.042 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)sc2C)cc1 9797198 JMRZPZCYDGKJCE-LFPIHBKWSA-N 470.595 4.202 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc(COc2ccccc2)o1 9816683 ZOSCUTABBOLCOG-UHFFFAOYSA-N 452.488 4.182 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cc1 9846796 XQUBMNOHNDDRIT-RALKEJGDSA-N 468.619 4.462 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 9859001 ZPQRPZYEBKGPTQ-UHFFFAOYSA-N 483.517 4.048 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)n2)cc1OC 9883631 CVPDGGCFYZMNPY-UHFFFAOYSA-N 453.549 4.343 0 40 JIAB CCC[C@H](C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119468 JAQGWRIEQRMCRH-AWEZNQCLSA-N 451.386 4.119 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1Cl 10359123 XOJXPKNWOPKSQS-JTQLQIEISA-N 451.759 4.449 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 10445656 LIKKWVFLGOBJQA-UHFFFAOYSA-N 482.986 4.019 0 40 JIAB COc1ccc(C)cc1-c1csc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)n1 10578704 FLKOLWJVSWOLSI-CQSZACIVSA-N 457.577 4.090 0 40 JIAB COc1ccccc1C(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCCC2)C1=O 12371727 KSZXLLSNBBIWPP-HSZRJFAPSA-N 459.468 4.305 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)c1 12521028 DEKOLJZAKMFKML-HSZRJFAPSA-N 467.591 4.346 0 40 JIAB CCc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12560998 CIBIYUHSDRGYSS-UHFFFAOYSA-N 452.532 4.463 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1 12713673 GOWGOKIZUKVEDD-RUZDIDTESA-N 489.551 4.268 0 40 JIAB COc1c(Br)cc(Cl)cc1NC(=O)Cc1c(C)nc2nc(SC)nn2c1C 12768267 UFTONIZMUCJLFY-UHFFFAOYSA-N 470.780 4.069 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(OC[C@@H]2CCCO2)cc1 12848876 LLKPSWIKGBBMFT-IBGZPJMESA-N 455.942 4.187 0 40 JIAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1)c1ccccc1 13055695 GTWZRCNWFGOXCT-SFHVURJKSA-N 482.558 4.094 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500479 VLNIUXFDVDFMOR-URXFXBBRSA-N 492.649 4.463 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2cccc(C)c2C)c1 13503670 GYCWALCRSKRCGB-UHFFFAOYSA-N 458.562 4.075 0 40 JIAB COc1ccccc1N1CCN([C@H](c2ccccc2F)c2nnnn2C2CCCCC2)CC1 13503817 SMLLLGSROSLKDD-XMMPIXPASA-N 450.562 4.238 0 40 JIAB COc1ccc(-c2nsc3c(SCC(=O)Nc4ccc(NC(C)=O)cc4)ncnc23)cc1 13510932 KJWHRCFZTSZXAD-UHFFFAOYSA-N 465.560 4.451 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCCCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 14122649 KEMKPKDLVBDGPD-PWUYWRBVSA-N 496.567 4.439 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 14153867 NSCFBKZIICXKPX-UHFFFAOYSA-N 451.548 4.188 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 14155234 DCWMKJBNIYUEES-KRWDZBQOSA-N 451.548 4.268 0 40 JIAB Cc1nc(-c2cc(C)n(CC(=O)Nc3c(C(=O)N4CCOCC4)oc4ccccc34)c2C)cs1 14164082 OAXCRSIWFCHCDL-UHFFFAOYSA-N 478.574 4.394 0 40 JIAB CCOc1cc2c(cc1/C=C/C(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)O[C@H](C)C2 14240930 QVHZKNRKSARAIV-BBOMDTFKSA-N 478.545 4.028 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(C(N)=O)cc2)cc1OC 15325962 BKXNVPUCMLYABQ-RVDMUPIBSA-N 468.513 4.307 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCN(c5ccccc5)CC4)nc23)cc1 15390658 OHKXDKAUNCWIDG-UHFFFAOYSA-N 496.567 4.366 0 40 JIAB COc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccc(Br)cc3)c3ccccc32)cc1OC 15946920 ZQTIWLVBMGGTDH-RUZDIDTESA-N 496.357 4.474 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 16740735 IKCIZOYHJXBSNQ-MGSPXPDISA-N 487.556 4.223 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3nc4ccccc4s3)CC2)c(C)c1 17811083 QVFFZAGULYWXIH-UHFFFAOYSA-N 471.648 4.281 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(C)s1 20068022 UPOUFMSBPLYFBH-UHFFFAOYSA-N 489.537 4.211 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(C)cc2C)cc1 20108358 OYQRQFJAVZOWJC-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB O=C(c1cccc(Cl)c1)N1CCCc2cc(S(=O)(=O)NCCc3ccccc3)ccc21 20767083 CMSXIMDHGOIEJT-UHFFFAOYSA-N 454.979 4.454 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccco1)S(=O)(=O)c1cc(Cl)ccc1Cl 21273646 CXMTUVQOEOLCJU-UHFFFAOYSA-N 469.346 4.107 0 40 JIAB CN1CCc2nc3ccccc3c(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)c2C1 25686135 MMQBWAVQQKKNQZ-UHFFFAOYSA-N 492.645 4.428 0 40 JIAB CCc1nn2c(=O)cc(CN(C)Cc3ccc(-c4ccc(Br)cc4)o3)nc2s1 26850864 PJEBSFZGPJHSJJ-UHFFFAOYSA-N 459.369 4.368 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 31903622 FSVNPIBNQRZFDT-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB COC(=O)CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Br)c1OC 32122945 PBJZCLKTKSLWOI-SXGWCWSVSA-N 495.782 4.259 0 40 JIAB Cc1ccc(-c2nnc([C@@H](C)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)o2)cc1 32739744 MBFDWFMSJIVHEK-QGZVFWFLSA-N 473.499 4.381 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 33010850 AEWFVZYDHUDYPP-UHFFFAOYSA-N 464.978 4.461 0 40 JIAB C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC 33803520 PTZNRJHXKDLYFU-KGENOOAVSA-N 481.526 4.442 0 40 JIAB C[C@@H](c1nc(-c2cccnc2)no1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 35279115 INRLVEVPSFBDKF-IBGZPJMESA-N 481.622 4.247 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4nc5c(s4)C(=O)CC(C)(C)C5)CC3=O)c2c1 35373094 KLKGJGAJLOAUOZ-MRXNPFEDSA-N 464.591 4.118 0 40 JIAB CCn1c(CC(C)C)nnc1SCC(=O)Nc1ccc(I)cc1C 38536871 JWCCNYNBSRFUFR-UHFFFAOYSA-N 458.369 4.140 0 40 JIAB O=C(O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1F 40284432 KNPIDOGUWIYYJZ-GOSISDBHSA-N 459.275 4.189 0 40 JIAB CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O 40478554 MODURIUHJJKVCX-UHFFFAOYSA-N 453.848 4.274 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 44948718 JJGJBHIXFANUML-OLZOCXBDSA-N 475.394 4.043 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)no2)cc1OC 46086085 FBDLERZPOISFCQ-HNNXBMFYSA-N 497.573 4.070 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3cccc(Br)c3)no2)c(=O)n1-c1ccccc1 48987547 FNAWCALWPHYAJC-UHFFFAOYSA-N 481.331 4.075 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1 54652696 KNMXIGAYTQZILS-HMPJBZRESA-N 490.606 4.128 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1 57273883 ROKZFKYHCSZYBZ-UHFFFAOYSA-N 476.602 4.014 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccccc2F)CC1 57486743 OCDCYFOYMPIQQT-UHFFFAOYSA-N 465.916 4.346 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccc(F)cc3F)nc3ccsc3c2=O)c1 57487484 LTKKRYMSCWPOKL-UHFFFAOYSA-N 457.527 4.442 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccco3)cc2c1 57643441 OFKDCCQYNVTFHL-UHFFFAOYSA-N 460.563 4.037 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(I)cc3)CC2=O)cc1Cl 59227193 CWGCFEHZOJQYBT-LBPRGKRZSA-N 454.695 4.245 0 40 JIAB Cc1ccc(-n2ncc(C(=O)N3CCCN(C(=O)OCC(C)C)CC3)c2C(F)(F)F)cc1 60345091 IOTFGAZNYHJDQX-UHFFFAOYSA-N 452.477 4.140 0 40 JIAB CC(C)CNC(=O)c1cccc(CN(CCn2cccn2)Cc2cccc(C(=O)NCC(C)C)c2)c1 70021114 BRRMNCBCQRPIPG-UHFFFAOYSA-N 489.664 4.357 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(N/N=C(\C)c3ccc(OC)cc3F)c([N+](=O)[O-])c2)cc1 98053658 FLDOARMXUBIMGV-ZVHZXABRSA-N 488.497 4.388 0 40 JIAB CC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 100351786 IRDFYHRHEDFVMV-AAALWKFZSA-N 455.510 4.062 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101099233 AUPQKCUGFNPISI-VJBWXMMDSA-N 464.905 4.414 0 40 JIAB C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 103150401 AZWIMXHDVVOOTM-JRRRGCKWSA-N 474.354 4.381 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccc(OC)c5)c(=O)n42)c2ccccc2CC3)cc1 142838096 WZKYQMAIFBHBOE-DBXPASCUSA-N 480.589 4.336 0 40 JIAB CCOP(=O)(OCC)[C@](F)(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 205599268 JKRPHEFTQXZHHA-LJQANCHMSA-N 478.500 4.214 0 40 JIAB COC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)ccc1Cl 205911070 CLDSAKWRYOVCSH-WOJGMQOQSA-N 474.922 4.045 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc(I)c1O 214329202 AFVUEXAAFLAVHP-OVCLIPMQSA-N 485.274 4.381 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC(=O)O 215104460 JHVCOPBELLNIGU-CAOOACKPSA-N 451.859 4.188 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(COC)c1)S(=O)(=O)c1ccccc1 223491174 JXMAOXAKTONAOB-UHFFFAOYSA-N 454.548 4.066 0 40 JIAB CN(c1ccccc1C(=O)NCCOc1cccc2ccccc12)S(=O)(=O)c1ccccc1 223525936 QFCKYQXQQRAMCV-UHFFFAOYSA-N 460.555 4.474 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)c1 223750713 HNRRDVPKLFGVMG-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(C)cc32)cc1 223751751 LANUTXDVCKFDKH-VWLOTQADSA-N 494.613 4.097 0 40 JIAB COCCOc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2CCOC)cc1Cl 224047040 HOCSRKDXAHMGJD-PKTZIBPZSA-N 487.025 4.385 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224271430 NGAOPKRHWWHMLL-CLOONOSVSA-N 464.587 4.391 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 224327068 DTZDMKHGCGCCPJ-UHFFFAOYSA-N 483.055 4.435 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224657913 NGMNLGKQUCKIES-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225117226 WCTQYLFAWSPNAO-MRXNPFEDSA-N 482.027 4.228 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1OC 225292671 UFGNGKABJLGKPT-ZEQRLZLVSA-N 493.633 4.409 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225783072 AFWAKSFINCFHJZ-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3ccc4c(c3)CCCC4)CC2)CCC1(C)C 257266342 MCPAWVDKKJJZHS-UHFFFAOYSA-N 489.726 4.446 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1CCC2(CC1)CO[C@H](Cc1cccc(F)c1)C2 257299947 RSGYJFMWOXMHSW-OAQYLSRUSA-N 465.525 4.350 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(F)cc2)cc1 260838947 FRRDHTNGLYSJBB-GOSISDBHSA-N 486.565 4.306 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408528830 HFZBWJPJULPCOM-UHFFFAOYSA-N 476.904 4.469 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408582623 DRFDIJZDZHUNSX-UHFFFAOYSA-N 450.988 4.449 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408648847 KJFMOLLRQLVYKU-LJHODMEESA-N 456.901 4.140 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408651689 NVGWLGNUTULBER-NIDCRGGTSA-N 464.949 4.308 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408658740 ILVLZROQVWXVAR-YIFZBPKDSA-N 466.921 4.146 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@@H]2C1 408662885 MWSUGYMDEGFWNZ-LYZACZEUSA-N 480.948 4.224 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc2c(c1)OCO2 408706117 VLFRPDHGXUESOQ-UHFFFAOYSA-N 470.572 4.361 0 40 JIAB O=C1[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C(=O)N1c1ccc2c(c1)OCO2 408918728 OFNAWVYFVBMYBD-YCIYHOANSA-N 474.310 4.319 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccccc2Cl)cc1 408922369 ZTTGTOXZEQKIKC-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccs2)C1=O)Nc1ccc(I)cc1 409342679 FBSRZIKOAHAFJX-MDWZMJQESA-N 470.313 4.028 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC(C)C 409350966 VJIZWNNQYZBWJO-BKUYFWCQSA-N 460.596 4.415 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 409357027 IEDHPTNPXMGOJT-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1cc(Br)ccc1O 409412356 UXMFSKGRJISLDX-UHFFFAOYSA-N 475.368 4.367 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)CCc3cccnc3)CCO2)C1=O 643556708 PDOGVQSMJZONIT-GDLZYMKVSA-N 493.648 4.046 0 40 JIAB CCn1nc(C(C)C)cc1C(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OCCC1 643557944 AYYVGNGPLRQZFE-UHFFFAOYSA-N 461.006 4.457 0 40 JIAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 905669 HIWYXYYREBUZKO-QFBILLFUSA-N 467.566 4.175 0 40 JIAB COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC 912534 WEWMWBKLAAAMSI-RUZDIDTESA-N 486.576 4.189 0 40 JIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359589 RSIXQTHYAPPBTA-CQSZACIVSA-N 455.433 4.463 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccccc3)CC(=O)N21 2111436 DNCAGAMIBRLDMV-RBJSKKJNSA-N 465.553 4.104 0 40 JIAB biogenic COC(=O)c1cc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)cc(C(=O)OC)c1 2679205 OSWSGJBDWCLPAT-UHFFFAOYSA-N 485.587 4.183 0 40 JIAB Cc1ccc(C)c(-n2c(SCn3nnc4ccccc4c3=O)nc3sc4c(c3c2=O)CCC4)c1 3360933 AVBINLDYYYNCBJ-UHFFFAOYSA-N 487.610 4.407 0 40 JIAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1S(=O)(=O)N1CCCc2ccccc21 3414451 WBNLPIIBUGDHQT-UHFFFAOYSA-N 462.571 4.035 0 40 JIAB O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3432106 GDRMLVHXHXNLKM-UHFFFAOYSA-N 459.618 4.325 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nc2ccccc2c1=O 3446884 ZCUJRNHQYDUWPA-UHFFFAOYSA-N 488.569 4.026 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C 3655730 URBVKGDDQSWMLZ-LJQANCHMSA-N 476.510 4.498 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H]2CCCc3ccccc32)ccc1F 4647463 KAGXQNXQMUBMEY-FQEVSTJZSA-N 454.523 4.443 0 40 JIAB COC(=O)[C@H](NC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C 5084781 HYLBJCWJBAFCRX-LOSJGSFVSA-N 476.642 4.353 0 40 JIAB C[C@H]1O[C@@H]([C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2O[C@H](C)OC[C@H]2O1 5125087 MPAOREHJUQGFTJ-OZHRIXDDSA-N 476.569 4.247 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(CC)CC)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 6078390 UCKKHLMQADDOEU-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 6193477 CBGQCGKZZIUIFJ-UHFFFAOYSA-N 450.652 4.098 0 40 JIAB O=C(Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)Nc3ccc(F)cc3)C1)C2)C1CCCCC1 8300369 MBVRHXQSJPVIMI-FUHWJXTLSA-N 452.530 4.157 0 40 JIAB biogenic,in-vitro CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)c(C)c3)cc2Cl)CC1 8832495 HSDOYVPMVZXJCF-UHFFFAOYSA-N 450.366 4.378 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)NCCc3ccc(Cl)cc3)cs2)c1 8851199 CPXOFCCKFHTXQT-UHFFFAOYSA-N 476.023 4.437 0 40 JIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968241 WWAWEKYPZIGLGE-HXUWFJFHSA-N 483.608 4.006 0 40 JIAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1 9014860 CMSCUQZCEAMTGN-HNNXBMFYSA-N 481.959 4.088 0 40 JIAB CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC)cc1 9167771 VTBPJTYZSVQNCM-UHFFFAOYSA-N 473.595 4.388 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O)N1CCCCC1 9234536 HUUYOILQHZSGPY-KGENOOAVSA-N 454.523 4.454 0 40 JIAB O=C(OCc1cc2ccccc2nc1Cl)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9245042 MWRGWMNQEDWXIJ-UHFFFAOYSA-N 495.782 4.448 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9263384 YBNAAIFEBPTHFP-RYUDHWBXSA-N 465.004 4.018 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3cccc(Cl)c3)c(=O)c3ccc(C)nc32)cc1 9268314 QWULHBZONRGDSH-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(Cl)cc2)cc1 9307217 DMEFWFGTCKUTQA-UHFFFAOYSA-N 463.950 4.417 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9345350 ZNWXLCGDCZSTCI-CLJLJLNGSA-N 496.523 4.295 0 40 JIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)NCc1ccc(C(=O)N2CCCCC2)cc1 9378162 JYKDBDAVNTVMQH-UHFFFAOYSA-N 459.575 4.102 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N[C@H](c1ccccc1)c1cccs1 9417651 LWMZDABGZMZQHR-HSZRJFAPSA-N 487.672 4.316 0 40 JIAB COc1ccc(CN(C(=O)Cn2c(C)nc3ccccc3c2=O)[C@@H](C)Cc2cccs2)cc1 9448507 XJYRWWILJPMGME-SFHVURJKSA-N 461.587 4.435 0 40 JIAB O=C(CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)NCc1ccccn1 9469304 HEWYXVYYZXVIFH-UHFFFAOYSA-N 466.463 4.108 0 40 JIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1ccc(N2CCCC2=O)cc1 9480951 ACCQWWQCUDRTBY-UHFFFAOYSA-N 458.927 4.160 0 40 JIAB CSCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1c(C)cccc1C 9544893 FKJVYOAOFLBWRW-UHFFFAOYSA-N 462.666 4.257 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1 9594099 XGQFBUDMMPUCGV-UHFFFAOYSA-N 457.577 4.330 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCc4ccccc43)cc2c1 9636294 JFHRRISZQPAZEW-HSZRJFAPSA-N 458.566 4.211 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1 9642944 ZVHDJVKETYPRIR-UHFFFAOYSA-N 487.576 4.290 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)Cn3cc(C(F)(F)F)ccc3=O)ccc21 9670934 QOTOHACPWDSREL-UHFFFAOYSA-N 471.435 4.177 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)CONC(=O)c1ccc(Br)s1 9703545 AXBBQGBFROEAJE-UHFFFAOYSA-N 475.386 4.172 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)Cc2c(F)cccc2Cl)cc1 9720599 WQIJWOJQELBETH-UHFFFAOYSA-N 474.985 4.337 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCC1)c1ccccc1 9730515 DYJGAHNTCUXMKE-INIZCTEOSA-N 450.568 4.010 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccc([S@@](C)=O)cc2)c1 9882371 JQMLUZUCNPTNLQ-YTTGMZPUSA-N 486.615 4.499 0 40 JIAB Cc1ccc2cc(COC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)c(Cl)nc2c1 9884507 UVGNWFSMMOODNA-IZHWHUGBSA-N 457.958 4.377 0 40 JIAB O=C([C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCCC1 10278636 GKORZSBICVVBNP-FQEVSTJZSA-N 499.942 4.352 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 10291732 MURXMDRUHZJXIB-JOCHJYFZSA-N 494.560 4.472 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)cc1 10372341 ONRMXWGMTJMLSY-UHFFFAOYSA-N 485.650 4.451 0 40 JIAB O=C(c1ccco1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@H]1CCS(=O)(=O)C1 11915410 DCYCDTARWVTPBK-INIZCTEOSA-N 453.438 4.388 0 40 JIAB NC(=O)[C@@H]1CC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)=NN1c1ccc(F)cc1 12739306 ZOBLPFFTZRCMQL-KRWDZBQOSA-N 478.336 4.315 0 40 JIAB CCOc1ccc(NC(=O)c2cc(Br)ccc2F)cc1S(=O)(=O)N(CC)CC 12808874 AQUNPLAYGVSWIY-UHFFFAOYSA-N 473.364 4.270 0 40 JIAB Cc1cccc(-c2nnc(S)n2CCC(=O)Nc2nc(CN3CCC(C)CC3)cs2)c1 12849916 YUPALRLOPMAOFS-UHFFFAOYSA-N 456.641 4.259 0 40 JIAB CCc1nc(NCCc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1 12881068 WWXJYVHILVHIKS-UHFFFAOYSA-N 452.946 4.157 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1Br 12943666 OGPUCHJGVWIKTC-UHFFFAOYSA-N 451.386 4.195 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2 13009993 RORPSKAVMIYIIT-QHCPKHFHSA-N 470.570 4.391 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13032002 HFMLJOWDTCFQGW-RUZDIDTESA-N 472.593 4.158 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1 13071246 KXBOPICRNIQTTM-FQEVSTJZSA-N 472.636 4.102 0 40 JIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)OCc1nnc(-c2cc3c(s2)CCCC3)o1 13112843 IQHYKMJZDFLHEP-UHFFFAOYSA-N 459.911 4.372 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495498 DHPCKYINRZNQPS-LOSJGSFVSA-N 486.620 4.312 0 40 JIAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499063 LKZYILUOASCOBT-VWLOTQADSA-N 494.640 4.227 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)o1 13506393 MPWMZODOAGQUQR-QHCPKHFHSA-N 483.590 4.191 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506404 NJGQCAPSHFOWHV-HSZRJFAPSA-N 483.565 4.433 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 13668945 SVYCUTIWKAUTJE-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679486 MMVQUAKYSHKXLI-HNNXBMFYSA-N 471.406 4.491 0 40 JIAB CC[C@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(F)cc1)S(C)(=O)=O 13715352 XXTXUSPUEJHASL-LJQANCHMSA-N 459.008 4.073 0 40 JIAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1CCN(S(=O)(=O)c2cccs2)CC1 14242823 FBAGHPUZCZWMKJ-MRXNPFEDSA-N 457.042 4.156 0 40 JIAB CCOC(=O)c1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@@H](C)COC)cc1 15911841 FSVXKRLVRFLVRI-JQMQQXRMSA-N 467.547 4.164 0 40 JIAB COc1cccc(CNC(=O)CSc2nc(O)c3sc(=S)n(-c4ccccc4)c3n2)c1 16960330 YMBCKUVLDVDWTC-UHFFFAOYSA-N 470.601 4.334 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)cc1 17113650 XPBVUDLFHBVTGL-UHFFFAOYSA-N 483.040 4.461 0 40 JIAB CC1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)CC1 17245808 IPJLRVDPBSHEAW-UHFFFAOYSA-N 450.539 4.357 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc21 17960251 BZPYOISATAFJGQ-UHFFFAOYSA-N 455.605 4.028 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 19856965 ICLCSJBPCRRKQX-UHFFFAOYSA-N 477.586 4.308 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1C 20007025 WMCKFYDOAUKLPW-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)C1 20037283 SNWYCOAGOGQNSN-FQEVSTJZSA-N 455.624 4.345 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 20048856 XMGLSAWBLPZDFW-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2Cl)cc1 20456147 HBJLQCGMLHGLHW-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COc1cccc([C@H](CNC(=O)Cc2cn3ccccc3n2)c2c[nH]c3ccccc23)c1OC 24441751 QKNHALKDHAOZMP-QFIPXVFZSA-N 454.530 4.324 0 40 JIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)CC1 30754944 NIZUDKMEYJYNLL-UHFFFAOYSA-N 464.591 4.367 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 32505577 LUTFBVMOVUIVSK-UHFFFAOYSA-N 476.570 4.170 0 40 JIAB CC(=O)c1cc(C)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2C)ncc1Cl 32624203 ZNJHWOCEQHQPMI-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB O=C(Nc1cccc(-n2cc[nH]c2=S)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 32788694 WQEUFGKQJBGQCC-UHFFFAOYSA-N 456.593 4.352 0 40 JIAB Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 33870564 NEPASYFAGKCLAO-PJKQZJAASA-N 463.537 4.010 0 40 JIAB Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)N1CCN(c2ccccc2F)CC1 38487601 XATYUUHCERMNAH-UHFFFAOYSA-N 480.544 4.248 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1ccc(Cl)cc1 39963901 DYDKRTUAWDVNTC-UHFFFAOYSA-N 467.913 4.169 0 40 JIAB Cc1cccc(CN2CCN(C(=O)c3cccc(NC(=O)c4ccc5[nH]cnc5c4)c3)CC2)c1 40158112 GLVOROBHQOBPJT-UHFFFAOYSA-N 453.546 4.082 0 40 JIAB CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(OC)cc4)ccc32)c1-c1ccc(Cl)cc1 40397521 GLUIGWWQJDJWHA-UHFFFAOYSA-N 473.920 4.320 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)ccc1F 57494460 UHTWMZORNIIFAS-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB COCCn1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608624 XISRVZRRZFUWGB-AREMUKBSSA-N 498.587 4.163 0 40 JIAB CCCNC(=O)CN1CCN(c2nc(CSc3ccccc3)nc3sc(C)c(C)c23)CC1 58132954 ZKGKULIYMOIAHS-UHFFFAOYSA-N 469.680 4.249 0 40 JIAB Cc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 59487378 FZIFLTRWNWZNKI-AVKZGCRPSA-N 463.537 4.010 0 40 JIAB biogenic CC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985921 MHJIJOBTNHZCOK-DEOSSOPVSA-N 464.543 4.101 0 40 JIAB COc1cc([C@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)cc(OC)c1OC 66087797 LEPIMCQJDRJKRB-OAHLLOKOSA-N 460.939 4.326 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)c1C 67218529 RPQMOLLJDGRRJT-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(C(=O)c2ccc(Br)o2)[C@@H](c2ccco2)C1 79112144 YITJGVLVLWZCPU-MRXNPFEDSA-N 492.351 4.388 0 40 JIAB CC(C)(C)C(=O)[C@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21 101092722 MUXVMEHGVBWLCR-BRSBDYLESA-N 459.384 4.048 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086827 WLTHKASRLBTGQR-HYFKJDSOSA-N 468.597 4.414 0 40 JIAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OCC)C2=O)cc1OCC 106744174 QRFDEBLYECPBEU-GDNBJRDFSA-N 472.357 4.236 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 169301219 DBWUIZGNBARRLJ-ILNALRGOSA-N 481.596 4.223 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1C 222589286 SWMCGWISKYKMRB-MRXNPFEDSA-N 459.593 4.043 0 40 JIAB CC[C@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 222635286 KCTHDUQUXLQSGL-LJQANCHMSA-N 462.955 4.275 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc2sncc2c1 222779216 NSRAZNRPAUELFV-UHFFFAOYSA-N 479.583 4.374 0 40 JIAB CCc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223030969 DXIUGWHDLVAOTN-LBPRGKRZSA-N 450.973 4.046 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223251120 HHJKFNSLNQRUCU-IRXDYDNUSA-N 489.410 4.442 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 223711095 LTSDHAMTCKGKHI-JOCHJYFZSA-N 454.611 4.401 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224692105 HGZHPXNABZILAI-QHCPKHFHSA-N 496.048 4.326 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 224729246 JVGITHTZXINDGG-QHCPKHFHSA-N 477.001 4.316 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)c1 224828698 QLWJKFCPJDFDFG-BJKOFHAPSA-N 457.559 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2 225180102 PIZKGVJUNYGLNK-GOSISDBHSA-N 472.607 4.155 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 225413078 HUXUKHNEVZEMQI-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB Cc1cccc(NC(=O)CCCC(=O)N2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)n1 257260268 LCBSQOKELWXGRB-BERHBOFZSA-N 480.584 4.429 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc3nc(C)[nH]c3c2)c1 257295162 QXFZEZPGOUPTIU-DPZBCOQUSA-N 475.593 4.083 0 40 JIAB Cc1cc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)nc(C2(C)CCN(C)CC2)n1 257320782 VYPVDPFTYXHIFM-UHFFFAOYSA-N 457.622 4.411 0 40 JIAB CC1(C(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1 257331886 XUSCANHUDZFCCP-LJQANCHMSA-N 498.571 4.211 0 40 JIAB Cc1ccn(CCC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257334021 YEEGTGGZJNLDOO-LJQANCHMSA-N 452.990 4.164 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c2ccccc2O1 260764821 MVVRVXXWIPAXNC-UWJYYQICSA-N 460.596 4.049 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1 408545408 LFNBJLIHPGSDJH-UHFFFAOYSA-N 488.949 4.213 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21 408601149 AEMMKXLQVFABHT-GFCCVEGCSA-N 461.349 4.494 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)cc1 408607424 MDANPVDIHIVXEG-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 408626057 KTSAXEIDVAHUOE-MRXNPFEDSA-N 456.951 4.364 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c(C)c2)CC1=O 408647722 XHYXZRKLLSPVTE-RMVZNSSTSA-N 488.584 4.442 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1C 408651671 NTWCXXAEZNJYOK-JKNIEJROSA-N 488.971 4.250 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c1C 408657356 PFUKSHZDPURHMF-WMZOPIPTSA-N 473.367 4.157 0 40 JIAB COc1ccccc1NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 409027231 AXCALOSECLVPAC-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1 409051231 CBKLYCIUXQKZFG-UHFFFAOYSA-N 461.798 4.460 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(C)c2)C1=O 409173825 KOYVNTGSXVZQOL-LICLKQGHSA-N 461.337 4.441 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)c1ccccc1 409192128 ARKCTIWFPGHAKQ-XDHOZWIPSA-N 457.438 4.378 0 40 JIAB Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)c1 409351048 XEXILKZPPDMKBM-RQZCQDPDSA-N 461.337 4.447 0 40 JIAB Cc1ccc(CN(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367232 MEOHMMRHIJAHRK-UHFFFAOYSA-N 494.613 4.156 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc(OC)c1O 524729972 PRZBLCHHICUHBG-OAHLLOKOSA-N 460.438 4.329 0 40 JIAB biogenic CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(C)nc3)CCO2)C1=O 643556857 QJMBJMLMTRRTHM-MUUNZHRXSA-N 479.621 4.035 0 40 JIAB COCCC(=O)N1CCCCCOc2ccc(CCCO)cc2CN(Cc2ccccc2)CC1 643582189 VCKPZBLDNMTQEJ-UHFFFAOYSA-N 468.638 4.042 0 40 JIAB O=C(c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2nccs2)CC1 643613364 JEYANAMAHYNSHB-UHFFFAOYSA-N 490.536 4.434 0 40 JIAB O=C1CC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n2nccc2N1Cc1ccncc1 1772596433 HNDGLDNRXCSPGJ-UHFFFAOYSA-N 455.484 4.225 0 40 JIAB Cc1c(NC(=O)c2ccc(Br)cc2Br)c(=O)n(-c2ccccc2)n1C 682350 VQXXLQOQUNLBFP-UHFFFAOYSA-N 465.145 4.262 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 905939 YRVUYHATKDMKPW-XMMPIXPASA-N 477.590 4.305 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(F)cc2)cc1 923809 DLWAKEMZWSOFSZ-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)cc2c1 925929 VHQKTGLYOIMURD-UHFFFAOYSA-N 457.582 4.180 0 40 JIAB O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1ccc(OCc2ccccc2)c(Br)c1 1185221 MCZQDDFYBLWYHF-UNOMPAQXSA-N 493.313 4.400 0 40 JIAB CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccccc1 1340137 IAJXZYYSVSJPAR-UHFFFAOYSA-N 464.620 4.442 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1376385 GKGSCOHNHNHTAV-MHZLTWQESA-N 495.539 4.124 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCCC2 2218267 HIQLNTZRVRGHEI-UHFFFAOYSA-N 492.619 4.346 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(C)ccc32)cc1 2691693 YGSXJSHOMLAXOC-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB O=C(COC(=O)c1cc2ccccc2cc1O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3248617 IMESVKSSFDBRQV-UHFFFAOYSA-N 474.435 4.196 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1C[C@H]1COc2ccccc2O1 3452793 AICWNPYVSZJLMC-IBGZPJMESA-N 493.564 4.031 0 40 JIAB Cc1ccc(O)c(NC(=O)CCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)c1 3654997 XAMARKCVBMVSRS-UHFFFAOYSA-N 471.482 4.040 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@H](C(=O)NC(C)C)c2ccc(O)cc2)c1 4092008 JROXOIQHOMKMCF-SANMLTNESA-N 474.561 4.113 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)oc2c1C 8612439 AICBWBNRAFIJSM-HNNXBMFYSA-N 454.548 4.083 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 8705182 NQSWVGLSDFQGCH-UHFFFAOYSA-N 452.989 4.070 0 40 JIAB COc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)cc1OC 8918606 MPJQPPSUCILQQL-BDTMADQZSA-N 457.368 4.494 0 40 JIAB biogenic COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C2CC2)cc1 8965598 QOBNWPAXLDBOFO-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2cccc(Br)c2)N(CCO)C3=O)cc1Cl 9243027 HVSSGDVIZUJXRP-IBGZPJMESA-N 462.731 4.044 0 40 JIAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)s2)cc(OC)c1OC 9365491 GFXQWWKOOHDCMN-UHFFFAOYSA-N 488.591 4.164 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(OCC)cc3)scc12 9381307 YGRSZGPHTAOQOG-UHFFFAOYSA-N 463.515 4.275 0 40 JIAB COc1ccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2C(=O)CCC3)cc1 9419070 OZPDKUHWDICDET-UHFFFAOYSA-N 459.550 4.083 0 40 JIAB COc1ccc(CCn2cc3c(c2-c2ccc(Cl)cc2Cl)c(=O)n(C)c(=O)n3C)cc1OC 9419531 YDIFVTGJDAOZCK-UHFFFAOYSA-N 488.371 4.272 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9424927 MZCLURHZKMRWOV-FQEVSTJZSA-N 450.398 4.402 0 40 JIAB Cc1nn(CC(C)C)c(Cl)c1C(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1 9463352 XWEQYZGZERZDSQ-UHFFFAOYSA-N 482.031 4.273 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9507042 WMQNURXOTUAZMP-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB COCCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccc(Cl)cc1 9581656 ZIFNXDIQVBTDDS-UHFFFAOYSA-N 459.955 4.381 0 40 JIAB Cc1cc(C)c2nc(NC(=O)CSc3nnc(COc4ccc(Cl)cc4)n3N)sc2c1 9604446 AHZPBHUNLURWEZ-UHFFFAOYSA-N 474.999 4.182 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1cccnc1 9616794 RGOYUFYSKYINNW-UHFFFAOYSA-N 486.601 4.205 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9635416 ADTJSIPFAPBEFE-ZDUSSCGKSA-N 481.500 4.050 0 40 JIAB COc1ccc(C(=O)Nc2ccnn2Cc2ccccc2)cc1S(=O)(=O)N(C)Cc1ccccc1 9671806 GEYMQMIBVHKGGQ-UHFFFAOYSA-N 490.585 4.013 0 40 JIAB Cc1nc2cc(C(=O)OCC(=O)NC(=O)c3ccc(OC(F)F)cc3)ccc2n1-c1ccccc1 10992594 WMGFNKOTFODYCV-UHFFFAOYSA-N 479.439 4.049 0 40 JIAB COc1cc(CN(C)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)ccc1OC(F)F 12517087 NOUOGTDWSRFWGI-UHFFFAOYSA-N 493.532 4.050 0 40 JIAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(Br)o3)[C@@H](c3ccco3)C2)cc1 12694416 QJBQZGRQWDLGQK-MRXNPFEDSA-N 457.280 4.478 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccc(C)s2)cc1NC(C)=O 12799585 PSGVTDGUHNQBHQ-UHFFFAOYSA-N 458.605 4.457 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2)cc1 12803246 MGGVQENDGYBSJS-QHCPKHFHSA-N 463.603 4.109 0 40 JIAB CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN([C@H](C)CC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12878843 GDHKBOZSAUODSU-KJFKMWBDSA-N 475.589 4.405 0 40 JIAB biogenic CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 12928945 JATOSSSBOFKFBJ-DEOSSOPVSA-N 467.591 4.072 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCCc2ccccc21 12974900 HMQJRZAJGUEJNF-UHFFFAOYSA-N 452.498 4.086 0 40 JIAB O=c1c2cc(Br)ccc2ncn1Cc1nc(-c2cccc(Br)c2)no1 12985630 WYQRWBYFYSVNLW-UHFFFAOYSA-N 462.101 4.020 0 40 JIAB C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 13084545 LNSJAZRZPVZHJP-ZYKOEDHHSA-N 476.664 4.112 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H]2CCCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)C2)c1 13085975 BGZCUWCZYJNOEC-QFIPXVFZSA-N 454.578 4.495 0 40 JIAB CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504728 LHKHZQAJCMFTQT-OAQYLSRUSA-N 462.495 4.399 0 40 JIAB Cc1cccc(N2CCN([C@H](c3ccccc3F)c3nnnn3Cc3cccs3)CC2)c1C 13505342 WSCLJYXBGODLII-XMMPIXPASA-N 462.598 4.450 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 13506215 LZFSFQOSYVWCIO-XMMPIXPASA-N 479.602 4.208 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1F 13506260 LBWKLGGMCSVMCY-QFIPXVFZSA-N 459.587 4.046 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507478 ULJUATXZWCNAFK-VWLOTQADSA-N 477.536 4.372 0 40 JIAB O=C(NCC(=O)N(c1cccnc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)c1ccco1 13508223 GHTIRRPNLWOCAM-XMMPIXPASA-N 494.979 4.281 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Br)cc12 13624180 KBNFQJZNLMAHHU-NYQDVAGCSA-N 480.337 4.359 0 40 JIAB Cc1cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c(C)s1 14129335 VIZDJTIEZMVWBS-UHFFFAOYSA-N 452.605 4.079 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)C1CCN(C(=O)Nc3ccccc3)CC1)c1ccccc1O2 14196782 PLPDNCDYVBQOLI-HSZRJFAPSA-N 462.594 4.035 0 40 JIAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 14608297 HKHLNODQYPPJHD-NRFANRHFSA-N 478.545 4.219 0 40 JIAB CCOc1ccc(OCCS[C@H](C)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 15590156 IUPBKTYJXXEHEV-OAHLLOKOSA-N 487.043 4.128 0 40 JIAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16575807 YECXMBCQENGQPQ-UHFFFAOYSA-N 468.316 4.240 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 16953692 WVGWVBXTPNFBMU-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB CCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 17045707 CWUPAYXEUIJXNS-KAYWLYCHSA-N 466.585 4.111 0 40 JIAB biogenic COc1cccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1 20015044 MPRHZJBGLLLJNI-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 20020364 LKSLCJZZLZPSIF-XMMPIXPASA-N 466.559 4.069 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(F)cc3F)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 20323703 GGDHCSYKOPWREH-COOPMVRXSA-N 499.495 4.075 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 21225307 ZOAVNQGYEKHKRR-INIZCTEOSA-N 484.505 4.013 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 22522759 FOYNDPNGDMXSQV-UHFFFAOYSA-N 499.596 4.088 0 40 JIAB O=C(Nc1cccc2cccnc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 23692205 ISHNJIIWGSAXNF-UHFFFAOYSA-N 461.499 4.059 0 40 JIAB CN(Cc1ccc(Cl)nc1)C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 23891025 JQTPXNNELGGDQC-UHFFFAOYSA-N 478.401 4.238 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 24501470 QZVHZAODGGYOAF-UHFFFAOYSA-N 485.915 4.295 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)/C=C/c1ccccc1)N1CCc2sccc2C1 25005294 ZYCXWUKFOBYUNI-DTQAZKPQSA-N 452.601 4.136 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCN(Cc4ccc5c(c4)CCO5)CC3)c12 28841169 URTFTLOHOGSQGL-UHFFFAOYSA-N 454.530 4.091 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)C[C@H](NC(N)=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1 32064333 AHRJSNSUUIZVIY-GJZUVCINSA-N 487.579 4.421 0 40 JIAB COc1cccc(-n2c(S[C@H](C)c3nnnn3-c3ccccc3)nc3ccccc3c2=O)c1 32915342 IJIUCQDWYKRIEE-MRXNPFEDSA-N 456.531 4.223 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)cc2c1 35313511 IXDQXFGWYMFLSI-DEOSSOPVSA-N 464.562 4.464 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccc(N3CCCC3=O)cc1)CC2 35362674 QXLHFQSZLIIHGE-LJAQVGFWSA-N 485.584 4.417 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(Cl)cc5)n4ccn3n2)cc1 38487020 XWDSNARHRYTDTH-UHFFFAOYSA-N 464.938 4.437 0 40 JIAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C)c1ccc(Cl)s1 40081532 HPESYRCZEUBQSK-QNICALHASA-N 459.058 4.291 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 40717851 XYTVQFNXUGRPKF-UHFFFAOYSA-N 484.508 4.336 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 44974593 VAYIHWFGYCPPNL-UHFFFAOYSA-N 467.591 4.240 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)cc1 49421139 WICKLBKCQDDGCR-FQEVSTJZSA-N 458.587 4.493 0 40 JIAB O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CCCCC1)C1CCCCC1 49573528 WRBXYPAAYWZSCY-HSZRJFAPSA-N 450.583 4.125 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(COc3ccccc3)cc2)CC1 58160042 BBRRAPOUTDCTPZ-UHFFFAOYSA-N 457.574 4.279 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)cc2c1OCO2 66091494 IFQCWRDJELYZEB-PMACEKPBSA-N 459.506 4.149 0 40 JIAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccccc1C(F)(F)F 67673738 NKHHPCLKANPFIG-UHFFFAOYSA-N 481.402 4.150 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)n2C 100821091 ARMRFRGYQHLNNR-IZHYLOQSSA-N 481.599 4.205 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(Cl)c3n2C)cc1 100821291 JXIFXKXLLAWNBA-OESDUMLDSA-N 464.012 4.197 0 40 JIAB CC[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1)C(=O)c1ccccc1 101231865 QZMZBGTZXZXKEZ-GCWMNCCDSA-N 455.510 4.062 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]12 104560379 FVRTWHWDBGEDDC-IOYVRGJCSA-N 466.331 4.412 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4sncc4c3)cc2)cc1 222697624 ULDRSPHIEIJWEJ-UHFFFAOYSA-N 469.544 4.123 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223031206 VRUMYOICSADVOP-DEOSSOPVSA-N 460.574 4.023 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1ccc(Cl)cc1Cl 223526340 JJGZMOWKXNOKOF-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224123622 WCLOLQCEVNUXBD-GOSISDBHSA-N 467.791 4.425 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 224913199 QSUYPGJLVKMQII-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@H](C)C(=O)NC2CCCCC2)c1 224952173 YUJLHTZPFFIQHB-LJQANCHMSA-N 466.578 4.223 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 225116023 SMONDYBWCUUFPG-LLVKDONJSA-N 488.418 4.183 0 40 JIAB CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)s1 225237724 QQSAYBZXXXVJKF-UHFFFAOYSA-N 472.683 4.189 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)C)cc1OCC 225678622 GMSLIQCTZJGTIX-HXUWFJFHSA-N 470.610 4.367 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226013625 FEXWBFWYMKBKFP-BETUJISGSA-N 467.517 4.193 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(OCc2ccccc2F)cc1 257202084 AKIZSACWYVAGGT-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2)Cc2ccccc2)cc1Cl 408585264 YHEOYZUWAPLPMC-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3cc(C)ccc3OC)ccc21 408586922 ADOUHOXDVBHXTQ-KRWDZBQOSA-N 465.575 4.437 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(OC)cc3)ccc21 408597018 VQLODUBIOLGXQR-INIZCTEOSA-N 451.548 4.129 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 408614504 DBJSQDKEUXOCHC-UHFFFAOYSA-N 489.519 4.469 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1cccs1 408661582 XKFDUUBGTXYNAW-KBPBESRZSA-N 463.342 4.246 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(I)cc4)cc3)C(=O)[C@H]2C1 408687421 UVOSBIGWSFBRGN-OALUTQOASA-N 486.309 4.389 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O 409014973 QSHHUUOBTCLTRG-HGLKBHAMSA-N 472.357 4.234 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl 409144969 LYAKSWGBANGNNS-UHFFFAOYSA-N 471.682 4.038 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2CC)c1 409147705 NLKFFXJFYURVBN-KRWDZBQOSA-N 495.605 4.005 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)C2)cc1 409171986 AGBVPEDIWUGEFD-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 409310056 PQXCZWVFJLRRPZ-UHFFFAOYSA-N 466.559 4.431 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c(C)c1 409331104 DSYNWQKXODURQW-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB CCCS(=O)(=O)Nc1cccc(C(=O)NCc2ccccc2-c2ccc(Cn3cncn3)cc2)c1 505394185 GYMSZAGKVIEHOH-UHFFFAOYSA-N 489.601 4.075 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CCC(=O)Nc4ccc(CN5CCCC5=O)cc4)nc(O)c23)C1 614136358 NTAPFBVWDKBMOU-OAHLLOKOSA-N 464.591 4.215 0 40 JIAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3C)ccc21 643584436 MQXXUFACRUZYNI-UHFFFAOYSA-N 451.611 4.001 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccc(F)cc2F)CCO1)N1CCCCC1 2037905315 FPGDAFFSEGMAKO-VWLOTQADSA-N 492.950 4.311 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)cc1 628164 CDWHRVGMQGOYPL-UHFFFAOYSA-N 491.491 4.498 0 40 JIAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC1CCCCC1 916051 BKIKUHQZPATYSD-UHFFFAOYSA-N 453.406 4.181 0 40 JIAB CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)oc2cc(Br)c(OC)cc12 978694 KLJSORZWTXYZIQ-UHFFFAOYSA-N 458.264 4.177 0 40 JIAB CCN1C(=O)N(c2ccc(Cl)cc2)[C@H](n2oc(=O)n(-c3ccc(Cl)cc3)c2=O)C1(C)C 1056059 XYGWWWIPDLVSHJ-QGZVFWFLSA-N 463.321 4.138 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 1339357 WTIDPROYBJWIFG-SANMLTNESA-N 499.596 4.215 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354099 OAKYYQSTWLBXGB-VWLOTQADSA-N 472.570 4.180 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2ccc(OC)cc2OC)c(OC)c1 2127350 LKCHWBLYNORGKO-YMVVMYQSSA-N 455.551 4.230 0 40 JIAB biogenic COc1ccc(-n2c(N)c(C(=O)NCCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)cc1 2289752 NGVOAPDGWVTHSJ-UHFFFAOYSA-N 497.555 4.154 0 40 JIAB COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(C)cc2C)cc(OC)c1OC 2747236 OQRTZJANTUQROI-DEOSSOPVSA-N 461.518 4.241 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 3407273 JKFDDJPWEGJTPW-UHFFFAOYSA-N 486.644 4.361 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCCN3C(=O)c4ccccc4C3=O)nc2s1 3450242 HCNKXCJXNHYDEQ-UHFFFAOYSA-N 465.556 4.050 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3 3468754 SLUJWZAZZFEYHZ-HNNXBMFYSA-N 484.647 4.269 0 40 JIAB CCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6149791 JGCJOFAFWGBWSC-UHFFFAOYSA-N 469.607 4.231 0 40 JIAB COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccc(OC)cc2)cs1 6904827 FQZAACQLWYOBDR-UHFFFAOYSA-N 458.536 4.138 0 40 JIAB C[C@]1(O)CC(=O)[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 8438711 BJFJOFPCYFADAC-OSSDZZHWSA-N 472.537 4.213 0 40 JIAB C[C@@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)c1ccccc1 8744950 RFQMLQJMMLEBDM-QGZVFWFLSA-N 452.532 4.140 0 40 JIAB Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8915264 OBAOWCRZOBCQSL-OAQYLSRUSA-N 467.587 4.363 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@](C)(CCc4ccccc4)C3=O)ccc2OC)cc1 8987108 BBFIIQAQGQPRMR-MUUNZHRXSA-N 487.556 4.253 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2ccc3c(c2)OCCO3)cc1 9317339 CDXYRVBFZUTJTI-UHFFFAOYSA-N 478.570 4.170 0 40 JIAB Cc1c(CC(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)oc2cc(O)c(Cl)cc12 9419361 HJYCJFLRXWWCDQ-UHFFFAOYSA-N 462.329 4.167 0 40 JIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9477813 WRMXTQMSVLXCKJ-NRFANRHFSA-N 494.997 4.081 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9595915 GJFAHPHTBZNDTD-QGZVFWFLSA-N 464.620 4.387 0 40 JIAB CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)cc1 9708020 ZKAQETPKHATHSJ-UHFFFAOYSA-N 455.536 4.471 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1ccccc1OC 9731879 ACSIIKCQXMPAAA-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccccc1SCc1ccccc1 9767696 YSGPUOXPQXVNCL-SANMLTNESA-N 473.554 4.147 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccccc1C 9857169 NURKWNOXJLDCEU-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 9892624 FDRMEEVXAIVRPV-UHFFFAOYSA-N 471.804 4.450 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1 9908784 DWBUPMJMCLFVFS-XMMPIXPASA-N 497.642 4.191 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 10110892 MWWUIFGHYZZDFH-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB COc1cc([C@@H]2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)Nc2cc(C)on2)cc(OC)c1O 10355477 LXGWOVSXESNEAH-QFIPXVFZSA-N 494.573 4.363 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 10367643 MOPBXLQRAKPPIC-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(OC(F)F)c(-c3ccc(OC)cc3)c2)cc1 10515852 YNAPZODDQRNBAX-UHFFFAOYSA-N 462.474 4.124 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1C 11342553 WRPQCRXRVXMBSR-QGZVFWFLSA-N 478.998 4.315 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C(=O)NC1CCCCC1 11589620 UMBQDOWIKJJMCU-AWEZNQCLSA-N 454.910 4.135 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(OC)c(OC)c4)ccc32)cc1 12033866 BEUCGPSVSXOJNA-UHFFFAOYSA-N 496.585 4.035 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3C[C@H](C)C[C@@H](C)C3)nnc12 12047065 NQMNGJHZESPHNN-KZNAEPCWSA-N 455.628 4.220 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)c1 12140561 HBLBNDGFTOIMSI-UHFFFAOYSA-N 480.615 4.187 0 40 JIAB O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 12584001 UKQJVOUQZYJZAU-UHFFFAOYSA-N 470.494 4.420 0 40 JIAB Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)cc2)c1 12621465 XMOLOMVSMUXNHY-LJQANCHMSA-N 469.563 4.432 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1F 13030797 DXLALHPVTPATCF-AREMUKBSSA-N 488.567 4.211 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2cccc(C(F)(F)F)c2)c1 13031446 RRMJIUAQZGKXMU-INIZCTEOSA-N 471.545 4.334 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2ccccc2c1=O 13057727 VWECLGRTBUJHQW-JENIJYKNSA-N 451.592 4.427 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13063852 LQHDKOXUVPPQMJ-LADGPHEKSA-N 464.614 4.288 0 40 JIAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1 13501358 OHSFKTMUHMLUBZ-SANMLTNESA-N 494.542 4.373 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccc(F)cc3)CC2)cc1OC 13503804 JCVYULVXFAFUBF-RUZDIDTESA-N 480.588 4.246 0 40 JIAB CC(C)(C)n1nnnc1[C@@H](c1ccccc1F)N1CCN(c2nc3ccccc3s2)CC1 13504060 NGRYANWOWZZYCH-HXUWFJFHSA-N 451.575 4.089 0 40 JIAB O=C(NCC(=O)N(c1cccc2ccccc12)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507225 YVDDQXSXSBCDQV-MHZLTWQESA-N 496.567 4.391 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507957 PEFUPKISOKXJGW-VWLOTQADSA-N 477.536 4.372 0 40 JIAB Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13627697 YZLBMWPUQDXTTQ-MRXNPFEDSA-N 483.929 4.137 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OC 13893813 RHNBVWMIXXOZTG-UHFFFAOYSA-N 496.629 4.381 0 40 JIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)Nc1cc(Cl)ccc1-n1cncn1 14125249 QSRQQENKMAXEHU-UHFFFAOYSA-N 477.333 4.267 0 40 JIAB CCOc1c(Br)cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)cc1OC 14196767 LNHWAKZORPXWAR-UHFFFAOYSA-N 490.423 4.424 0 40 JIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 14369587 BAZBODJJGOBTOF-JOCHJYFZSA-N 478.572 4.417 0 40 JIAB CCCN1CCC(CN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)CC1 15321521 GXQVXTNSRYGZAG-QHCPKHFHSA-N 482.625 4.279 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(Br)cc1F 16490448 VIQCGGHVBRSZRD-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc(C(=O)OC)c1 17173096 FXYXWYXRGLBODR-UHFFFAOYSA-N 451.862 4.397 0 40 JIAB Cc1cccc(CN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)n3c2nc2ccccc23)c1 19819448 URLHEITUNDQCTI-NRFANRHFSA-N 454.486 4.190 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)cc1C 20008795 CUECHAZOVNWYPC-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)C2CCCCC2)cc1 20015479 WGFCVZQDLFCKQT-IBGZPJMESA-N 474.623 4.295 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)c(Cl)c1 20491259 OIFRQIMIQHSULZ-SFHVURJKSA-N 473.378 4.353 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 22509592 NIWVHKZGWWEZLL-FQEVSTJZSA-N 453.004 4.327 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 22536372 LYWKZGOVYNSIHX-GOSISDBHSA-N 486.565 4.224 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)O[C@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12 23587952 DPOFRRHUCCESSW-QGZVFWFLSA-N 495.605 4.044 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(N3CCN(Cc4nc5ccccc5s4)CC3)c2c1C 24001787 LDOMFCYTKQSTGZ-UHFFFAOYSA-N 494.690 4.072 0 40 JIAB Cc1ccc(C(=O)N(C)c2ccc(OC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)cc2)cc1 25921235 RIGPTSSVVJWKMY-UHFFFAOYSA-N 486.977 4.395 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cccc(Nc4nn5c(=O)c6ccccc6nc5s4)c3)CC2)c1 32952178 KZFALGYONOMOEX-UHFFFAOYSA-N 496.596 4.319 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(OC(C)C)cc2)CC1 34744853 DESYKJIJCXRZNL-UHFFFAOYSA-N 489.041 4.313 0 40 JIAB O=C(N[C@H]1CCc2nc(-c3ccccc3)ncc2C1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 40156095 AWDUFSZQFXQBRJ-ICSRJNTNSA-N 480.490 4.189 0 40 JIAB COCCn1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608523 GHGQYMMJVBJFCX-SANMLTNESA-N 498.587 4.163 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(CC)cc5)c(=O)n4ccn3n2)cc1 67290626 HHRSLKFDOQRFDG-UHFFFAOYSA-N 484.560 4.191 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1cc(F)ccc1F 67292023 UCECGGFEWAGSMY-UHFFFAOYSA-N 475.451 4.069 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1ccc(Cl)cc1 67318150 MVIUJFKLEUVPHX-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB COc1cc(-c2cc(C(=O)N3CC(c4nc(-c5cccc(Cl)c5)no4)C3)[nH]n2)cc(OC)c1OC 70637127 VICJPXMEDJSFBS-UHFFFAOYSA-N 495.923 4.046 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)N2CCCC2)CC1 78241582 KBZKYXQBBJWOMK-CMDGGOBGSA-N 475.420 4.421 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2sc(N(C)C)nc2C)cc1 96114685 CMGYQOBDKOXIET-GHTZIAJQSA-N 477.542 4.164 0 40 JIAB biogenic CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CCC4)S1 96117029 NSTARALUXYCZIA-DYESRHJHSA-N 464.591 4.454 0 40 JIAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc2c1=O 100789856 YOVLRUXFHZPEBA-HDICACEKSA-N 495.528 4.288 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(F)cc3)c2)C1 103102579 QQDTZUXCYSNOPB-NBGIEHNGSA-N 473.566 4.455 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)N1CCCC1 106680941 RMGDJRKBMAQQSW-JCMHNJIXSA-N 466.559 4.323 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCCN1CCCCC1 206596185 RIMZBHAWALEXNH-UHFFFAOYSA-N 486.663 4.464 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4sncc4c3)cc2)c1 222690527 JOFBOKLLXDWGQG-UHFFFAOYSA-N 453.545 4.423 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccc(F)cc2)cc1 222769400 AGBAOGHKOLTUKU-UHFFFAOYSA-N 478.545 4.499 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)s1 223039218 WGCQCLBLDLQMEN-UHFFFAOYSA-N 478.599 4.490 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 223180099 ZUHIEDCKIWHZEI-GOSISDBHSA-N 460.596 4.068 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)ccc1Br 224664613 GOHPFUGYCLOEDD-MRXNPFEDSA-N 465.363 4.217 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)Nc2cccc(COC)c2)cc1)S(C)(=O)=O 224701612 LWGHCFUSMZQABW-UHFFFAOYSA-N 468.575 4.450 0 40 JIAB CCOc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 224703524 ASTUSBKHBNYZGD-UHFFFAOYSA-N 476.639 4.124 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCCC2)c1 224723310 PQQOSNDLFBXSAM-HXUWFJFHSA-N 468.594 4.257 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccccc2)cc1 224828805 QSNXDMIOVAMCGM-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 224846778 DYBXWMHMLZZVMJ-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224960932 CSEOGDXCRBCZHA-SANMLTNESA-N 491.613 4.413 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 226087648 FBCKULMLFQLYKH-UHFFFAOYSA-N 483.428 4.278 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cn4ccnc4cn3)CC2)cc1NCc1cccnc1 257237959 HIZSBSIBHBMPQU-HXUWFJFHSA-N 470.577 4.230 0 40 JIAB Cc1cc(Oc2ccccc2C)nc(C2CCN(C(=O)c3ccc(-n4cccn4)nc3)CC2)n1 257304969 SNXKXDKFKOZPCE-UHFFFAOYSA-N 454.534 4.486 0 40 JIAB CCn1cc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)n1 257305436 SPZFOYKGXWQKBH-AREMUKBSSA-N 489.060 4.083 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1 408584564 RJZZXPQFSGJKPP-SFTDATJTSA-N 466.603 4.242 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408644244 SEZSUJIQHRCNJE-MAODMQOUSA-N 480.948 4.287 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)CC1=O 408651930 CRLWKFWBCJJCCV-LTSYSURUSA-N 492.959 4.142 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408652662 DRJFCMBYEUCQSW-WUMKDDEVSA-N 480.520 4.254 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 408653374 PQFWKYPRNPSYQQ-VUEDXXQZSA-N 469.324 4.041 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3)C(=O)[C@@H]21 408662077 MVCBRRRNIQBJDX-XXXPQLKYSA-N 478.932 4.146 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1C 409025269 SNJIYAJGYPWPFW-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(Br)cc2)c1=S 409150619 CYOWFTJVEBYYKK-UHFFFAOYSA-N 488.411 4.074 0 40 JIAB COc1ccc(OC)c(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 409250097 MIZNAMGCHPJYIO-GOSISDBHSA-N 468.575 4.315 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2CC)cc1 409355073 IUJYJGPZIMJJPL-QGZVFWFLSA-N 467.595 4.227 0 40 JIAB CCc1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 409409280 GTBBNBQNPRIIRT-UHFFFAOYSA-N 495.620 4.241 0 40 JIAB CC(C)[C@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]32C)C1=O 514287782 YHASRZURXGQWOC-LCFJCIPJSA-N 485.621 4.364 0 40 JIAB biogenic,in-vitro Cc1nccn1CCOc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1 585274746 YZUPEVAQDDSROE-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCOCCOc2ccccc2Cc2cccc(c2)C1 643562815 RBXZLOCJXJGMKF-UHFFFAOYSA-N 454.530 4.114 0 40 JIAB CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 797488 YETFSVOZOBVBEG-UHFFFAOYSA-N 462.959 4.278 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C 926594 FCXVCSFVDJAQQM-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccco2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 1357353 YKYUFYZTEFWGDB-QHCPKHFHSA-N 476.558 4.461 0 40 JIAB Cc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373461 YKKOTZMLJOWWHS-UHFFFAOYSA-N 468.561 4.284 0 40 JIAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 2076418 ARGGFLYGOMIFDV-CIAFOILYSA-N 492.940 4.396 0 40 JIAB COc1cc([C@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 2106870 LOMUWQZWYSXTKI-SLGOVJDISA-N 451.500 4.436 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3cccc(F)c3)c3nc4ccccc4nc23)cc1 2290439 YAUUEHZEVYKDMR-UHFFFAOYSA-N 455.493 4.276 0 40 JIAB O=C1/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2ccccc2N1Cc1ccccc1F 2374530 KBVTYZGLPPLDFZ-MRCUWXFGSA-N 488.931 4.075 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3)c2)cc1Cl 2618096 NVRLHFOVUVMRFJ-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4sccc4C)c(=O)n32)cc1 2682216 LYTBEEXTUVKSPS-JAORQVBISA-N 484.668 4.279 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)c(C)c1 3222934 OUUAUZXNVUYRIM-UHFFFAOYSA-N 470.522 4.347 0 40 JIAB COc1ccc(C(=O)NCC(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1 3329953 HTJIVXZAXFPFED-UHFFFAOYSA-N 456.498 4.010 0 40 JIAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NCc4ccco4)n3CC)cs2)cc1 4092902 BKMZFAXGFMQQTG-UHFFFAOYSA-N 498.634 4.489 0 40 JIAB CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC)[C@@H](OC)[C@H]1OC 5063436 BVYAJDHLPIZSND-NIDMROIKSA-N 478.585 4.411 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442493 QZYRVUAUHYZOJG-WIOPSUGQSA-N 490.652 4.446 0 40 JIAB O=C(CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1)N1CCCCC1 8645873 VRWDLZDPROTVFU-UHFFFAOYSA-N 461.385 4.454 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@@H]3C)cs2)c1 8850985 QFXOFWOARSFSCU-HNNXBMFYSA-N 453.589 4.403 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(OC(C)C)cc3)nn12 9064543 ZOWNMCGVKDXIAO-UHFFFAOYSA-N 452.565 4.075 0 40 JIAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)[nH]c(=O)c12 9128499 OFRUUCOKYMELSE-UHFFFAOYSA-N 492.513 4.067 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(-c2nc3ccccc3s2)cc1 9128855 JOMNZPHTHYORHO-UHFFFAOYSA-N 497.598 4.240 0 40 JIAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCCc3ccccc3)CCC4)n2)c1 9206065 MIVCWXVNUVOHFV-UHFFFAOYSA-N 498.608 4.316 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)cc1 9364588 HZFHRDBXAZUJKT-UHFFFAOYSA-N 458.609 4.432 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)cc1 9364835 IHLQDXXFMHWKCY-UHFFFAOYSA-N 475.574 4.162 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccc(NC(C)=O)cc2s1 9426933 VREFBRFEVSVDLD-UHFFFAOYSA-N 466.592 4.188 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc([C@H](C)N(C)C)n3-c3ccc(Cl)cc3)nc12 9469382 NNYDVFXUNAXVPZ-HNNXBMFYSA-N 454.987 4.152 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CC(c1ccccc1)c1ccccc1 9491747 WCNIJAYFVCXRIV-UHFFFAOYSA-N 457.574 4.142 0 40 JIAB CCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OCC 9496670 CTQYQWHXYNQVCZ-KQWNVCNZSA-N 493.585 4.259 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1)NC(=O)NCc1ccccc1 9508249 BZGCWGVUCYTONA-UHFFFAOYSA-N 475.549 4.251 0 40 JIAB Cn1c(-c2ccc(F)cc2)c([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCOCC2)c2ccccc21 9526146 XLIJKOXKWFMESL-NDEPHWFRSA-N 483.543 4.388 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 9596255 NAQHVDPBHLTPRM-QHCPKHFHSA-N 471.586 4.260 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9714211 FAIQOLCGLMJKDA-GOSISDBHSA-N 484.581 4.311 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1 9729400 CCUIBCAEXXUAOQ-APWZRJJASA-N 495.580 4.119 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9764967 LIHGRUVJYMXMLR-QGZVFWFLSA-N 479.583 4.321 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3scc(-c4ccc(C)c(C)c4)c3c1=O)CC2 9782896 BANVPDWPIYLAMF-UHFFFAOYSA-N 489.597 4.344 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@H]3CCCO3)cc2)nc(C)n1 9873454 BZEUQYXFVJVLPN-LJQANCHMSA-N 498.630 4.418 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 9906181 HHVIVYOJQCAEDV-UHFFFAOYSA-N 471.557 4.451 0 40 JIAB O=C(CN1CCC[C@@H](c2nc3ccccc3s2)C1)Nc1cc(Cl)ccc1-n1cncn1 9963499 HFJPFCYSVYMKKU-OAHLLOKOSA-N 452.971 4.349 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 10110905 NIJWVYMPPLUKOZ-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1 10449738 RQXLTPVFRBXFRU-IBGZPJMESA-N 450.560 4.177 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCO[C@H](C)C3)n(-c3cc(C)ccc3C)c(=O)c12 11394201 ATUWUVAHILXRNG-MRXNPFEDSA-N 471.648 4.274 0 40 JIAB CC[C@H](N1C(=O)N[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 12418719 IURLZLXNDXHRJK-BDIQEKDVSA-N 481.490 4.361 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nnc([C@H](C)N2CCCCC2)n1-c1ccccc1 12527633 YJWGWDBOAZMQFT-FQEVSTJZSA-N 495.649 4.110 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCCSc2ccccc21 12528617 QLYUMTYXMPCKSC-UHFFFAOYSA-N 489.663 4.201 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCC1=CCCCC1 12568765 MLHVXFAVWYKESM-MHZLTWQESA-N 477.561 4.374 0 40 JIAB O=C(CSc1ccccc1)NCCN1C(=O)S/C(=C\c2cccc(Br)c2)C1=O 12749957 YGLIGFSDMPCWQY-ATVHPVEESA-N 477.405 4.394 0 40 JIAB CC(C)Cn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2sc3c(c2c1=O)CCC3 12800508 PGDWKWAQHAWPHB-CYBMUJFWSA-N 483.615 4.297 0 40 JIAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)N2CCCCC2)cc1 12807421 HCUORKQWJVOSPP-SANMLTNESA-N 482.584 4.351 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)c(Cl)c1 12870611 ZMUNEBBFLJXQQP-LJQANCHMSA-N 459.934 4.173 0 40 JIAB CCN(CC)Cc1nc(Sc2nnc(-c3cccs3)n2CC(N)=O)c2c(C)c(C)sc2n1 12909762 TZAHARZETCMJTD-UHFFFAOYSA-N 487.680 4.106 0 40 JIAB CN1C(=O)[C@H](C(c2cccc(Cl)c2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12911952 MHDZPHVLUJLIQC-DHIUTWEWSA-N 472.928 4.375 0 40 JIAB CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2nc(-c3ccc(C(C)C)cc3)no2)c1 13016566 XJIOCEITHNIYFW-UHFFFAOYSA-N 479.942 4.052 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccc(C)o2)c1 13031546 WVQSGJKFSQBGHE-AREMUKBSSA-N 489.576 4.278 0 40 JIAB CCc1sc(-c2nnc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1C 13163422 PAYMPWKFZMBTKN-UHFFFAOYSA-N 482.635 4.438 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 13501262 JZIJTBLRQSJKSV-UHFFFAOYSA-N 472.589 4.316 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)c1 13506957 GEWWUQKFPGJPII-AREMUKBSSA-N 489.572 4.160 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712748 ALTSRGBVUICCBV-FQEVSTJZSA-N 466.003 4.005 0 40 JIAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13811289 SNVNZNRCDXENJU-SMIHKQSGSA-N 494.931 4.417 0 40 JIAB CCOc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc(OCC)c1OCC 14071358 OCDFQPPBGJZBMB-UHFFFAOYSA-N 482.533 4.354 0 40 JIAB O=C(Nc1ccc(I)cc1F)c1cccc(I)c1 14272884 WNFZZKIYUZOYRO-UHFFFAOYSA-N 467.019 4.287 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 14273173 PAUVQILAHKNYCI-GORDUTHDSA-N 467.117 4.042 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)C(c4ccccc4)c4ccccc4)cc3)nn12 14273989 FETFSHMYSSYEBW-UHFFFAOYSA-N 498.637 4.484 0 40 JIAB COc1ccc(/C=C2/N=C(c3ccc(C)cc3)OC2=O)cc1OS(=O)(=O)c1ccc(C)cc1 15277437 IIZLFGXNOIJTAA-KGENOOAVSA-N 463.511 4.424 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1C(c2ccc(OC)cc2OC)=NO[C@]12C(=O)Nc1ccccc12 16020568 WFGVITFPQRBDID-HOFKKMOUSA-N 472.497 4.184 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2ccccn2)nc2ccccc12 16806072 KEJYHWCVZHEEOM-UHFFFAOYSA-N 458.543 4.334 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)O)cc3)C2=O)c(C)c1 19877943 CUKHQAWRPMYXME-BKUYFWCQSA-N 475.526 4.467 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 20462104 OQOLHOHNKFAJFL-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(C)cc1 20483728 PEKUOGLMIJXUGC-RDGATRHJSA-N 464.587 4.360 0 40 JIAB O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 20720351 ANWBYDCHSHBVEQ-JOCHJYFZSA-N 479.623 4.488 0 40 JIAB COc1ccccc1NC(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21800900 OZIKPIOCUIUAMF-UHFFFAOYSA-N 482.928 4.357 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nc(-c4ccc(Br)cc4)no3)C2)cc1 21939820 GKTQIFPVHDDFJO-INIZCTEOSA-N 462.369 4.376 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1C 22268159 VTZZAOUJMLIZBC-HSZRJFAPSA-N 487.021 4.253 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc(Br)c1 22459071 AHBMSGSWERKDBP-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697776 WYQDXLFAQWYMAL-SANMLTNESA-N 497.636 4.281 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)CC3)n2)cc1 22824996 WLIGKOBTXUNPFH-UHFFFAOYSA-N 484.482 4.432 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 23552144 MZQOGKVIQHUVLF-UHFFFAOYSA-N 470.525 4.403 0 40 JIAB CCn1c(CNc2ccc(N3CCCC3=O)c(C)c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 24992464 DSMNTTMKFKTMNN-UHFFFAOYSA-N 495.649 4.278 0 40 JIAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)cc1 26771799 XJGDKXKAMHIQEE-LBNVMWSVSA-N 481.600 4.263 0 40 JIAB biogenic Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)cc1 27572145 CHRYDPIETIJIGT-DEDYPNTBSA-N 468.435 4.336 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)NC1CCCC1 28211538 KVGLKZDPEZJJSM-CYBMUJFWSA-N 469.533 4.037 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCCOc3ccccc3)N(c3cc(Cl)cc(Cl)c3)[C@H]2C1 32640660 JMIJKPZEFRDRPK-MSOLQXFVSA-N 457.404 4.147 0 40 JIAB O=C(CCSc1nc2ccccc2c(=O)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 32869457 GHWDQHMSAXVWLU-UHFFFAOYSA-N 486.597 4.343 0 40 JIAB CCCCn1c(S[C@@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1 32910749 PPGGFHAHQBMWNV-INIZCTEOSA-N 459.616 4.393 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cc(Br)ccc1O 38173560 OTUKVAKDXDIHOR-UHFFFAOYSA-N 473.274 4.098 0 40 JIAB O=C(NCc1ccccc1F)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 49006493 NLPBDVHNIAEXPN-UHFFFAOYSA-N 457.509 4.471 0 40 JIAB C[C@@H](C(=O)N1CCc2[nH]c3ccccc3c2C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 61878113 YBVADDWGTRKBMK-KRWDZBQOSA-N 456.512 4.282 0 40 JIAB Cc1ccc(NC(=O)N[C@@H](C)COCC(F)(F)F)cc1NC(=O)N[C@@H](C)COCC(F)(F)F 62569521 GMGJATGWIVIBMH-STQMWFEESA-N 488.429 4.173 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67287000 AXXKDZUXZYAJIG-VWLOTQADSA-N 494.661 4.019 0 40 JIAB O[C@H](COCc1cccs1)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 95963773 PWAMOOQDZJYARH-QHCPKHFHSA-N 458.574 4.311 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCO2 96115318 XZOUMKMXAFADMU-HNNXBMFYSA-N 474.421 4.050 0 40 JIAB biogenic O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96115909 LRMIYTBJTRTORH-INIZCTEOSA-N 451.434 4.448 0 40 JIAB biogenic COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)c1 96116066 UUSUSPDEXDRTRH-XUZZJYLKSA-N 457.438 4.062 0 40 JIAB biogenic COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335884 ROVPZEPJTDZXEI-QGZVFWFLSA-N 490.480 4.398 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 102540389 IADWWKJPSDTBAE-SUWURHHDSA-N 462.933 4.084 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NS(=O)(=O)c4ccccc4)cc3)C2=O)cc1 112295583 BEINNIHXEOKZJC-OAQYLSRUSA-N 452.557 4.220 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 222489114 XXHGMGQOCDRZLY-XMMPIXPASA-N 450.966 4.413 0 40 JIAB COC(=O)c1cn(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc12 222637241 FSYSSLYBVMUCKD-UHFFFAOYSA-N 482.480 4.333 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223113241 VMYDJFLOWJHZRT-LJQANCHMSA-N 457.574 4.175 0 40 JIAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccc(OC)cc2)s1 223349520 JUBHLMYCYHSYCS-UHFFFAOYSA-N 468.944 4.142 0 40 JIAB O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224203221 VKKXBJHZCMUZPG-MRXNPFEDSA-N 473.397 4.033 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c2ccccc2O1 224976180 GWWUBZCUUIOIPX-QUCCMNQESA-N 474.623 4.357 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1 225107674 ULRLPWXAHHAGJQ-UHFFFAOYSA-N 483.590 4.011 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225227019 ORCQTKCWAXWEFG-QZTJIDSGSA-N 461.537 4.271 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225555085 ORRKMKXRNLAJHX-LJQANCHMSA-N 490.025 4.006 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)cc1OCC 225662866 FOCLTDICAGNVBX-HXUWFJFHSA-N 470.610 4.367 0 40 JIAB COc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 225987643 JCVAOUQVKFSTFA-UHFFFAOYSA-N 474.966 4.364 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015054 WTVZZKLONWLTGS-IBGZPJMESA-N 496.681 4.351 0 40 JIAB O=C(O)CN(CCc1ccc(F)cc1)C(=O)CCCn1c(C(F)(F)F)nc2ccccc21 257228031 FSAGGLITYIWUFL-UHFFFAOYSA-N 451.420 4.130 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccccc2)cc1 260790314 AFUZXXWRPRIAQS-FQEVSTJZSA-N 452.576 4.201 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1OC 260922334 GIJPTSRUSBBNEE-ZWKOTPCHSA-N 492.638 4.176 0 40 JIAB C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@H]1[C@H](C[C@H]3C)C1(C)C 299817786 STFFIQHUWFISBB-PPIMXPDLSA-N 470.606 4.131 0 40 JIAB biogenic,in-vitro Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 408546499 DWINKMVSIPLORB-WOJBJXKFSA-N 479.602 4.279 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2C)cc2cc(Br)ccc21 408579298 ZMIYGDFFVLQGIZ-UHFFFAOYSA-N 485.382 4.259 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)c1cc(C)cc(C)c1 408610071 NLJQTKUSAIOTLP-UHFFFAOYSA-N 495.601 4.413 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2)CC1=O 408653768 FSLXBDZYPFXJJN-KRWDZBQOSA-N 473.367 4.109 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408655350 ROTBHLQEQYFRAZ-ORYQWCPZSA-N 450.922 4.310 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)c(C)c2)cc1 408674782 HQHMGNINPYLGBW-FQEVSTJZSA-N 482.602 4.321 0 40 JIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 409100510 TZABHKIDQVEIOH-QGMBQPNBSA-N 460.895 4.142 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3C)n2CC)cc1 409150741 DJKFALHIZXJDOO-QGZVFWFLSA-N 499.612 4.122 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 409153391 HWMGECATYHDKNO-QGMBQPNBSA-N 462.911 4.041 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1OC 409232302 NTMANCNMYISIKI-PXNMLYILSA-N 495.326 4.280 0 40 JIAB COCCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 409268042 XVSKKMPRJFXSCR-MHZLTWQESA-N 489.597 4.089 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC(c2nc(-c3ccccc3)no2)CC1 590895169 FFKHXIMHRFIUPD-UHFFFAOYSA-N 469.545 4.193 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 925921 YRAKQVCGOLZSOR-UHFFFAOYSA-N 456.594 4.437 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)c1 929555 NPECQVGTBJNFNR-GFCCVEGCSA-N 469.592 4.212 0 40 JIAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NC1CCCCC1 1335999 JRECREXPSVZSDK-UHFFFAOYSA-N 477.561 4.352 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2147529 BKJPGOIXEUZYAC-HXUWFJFHSA-N 457.548 4.079 0 40 JIAB biogenic COc1ccc([C@H]2NCCc3c2[nH]c2ccccc32)cc1CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2151038 OHFLJCKMHMASJF-DOJXGVHPSA-N 480.612 4.193 0 40 JIAB biogenic COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1OC 2254372 MSZDILIAOWAXSH-QVKFZJNVSA-N 452.532 4.096 0 40 JIAB Cc1ccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@H](Cc4ccccc4)C(=O)N23)cc1 2964452 CSQYEUQNTADBNX-HSZRJFAPSA-N 468.582 4.246 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)sc(C)c1C 3276628 ZTEKKAAWNFBFRZ-UHFFFAOYSA-N 470.503 4.182 0 40 JIAB CCNC(=O)CSc1nnc(COc2ccc(Br)cc2)n1-c1ccc(OCC)cc1 3368194 LUMVIKBRGVERQZ-UHFFFAOYSA-N 491.411 4.236 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)c2n1 3560051 VJCJHHFPXWPYAZ-UHFFFAOYSA-N 495.384 4.399 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cc(OC)ccc4OC)c(=O)n3n2)cc1 3650980 AGGIPTXNALWHOI-JWGURIENSA-N 465.575 4.342 0 40 JIAB CCCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)N[C@@H](C(=O)OC)c3ccccc3)nc21 3656468 DOGWUOJNJRAYEG-VQTJNVASSA-N 477.590 4.291 0 40 JIAB CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]2c2ccc(Cl)cc2)C1(C)C 8443495 QIRZFAXCHZGXTJ-NEYJZJCJSA-N 488.034 4.255 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(Cc3ccco3)C1)oc1ccccc12 8686510 YNZOBJKJPFTATR-JKSUJKDBSA-N 476.485 4.107 0 40 JIAB O=C(NCCSCc1ccsc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8724420 FIOAQLBBKONSQS-NRFANRHFSA-N 450.585 4.005 0 40 JIAB Cc1ccsc1CN(C(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 8916967 JCPVEWRIGRWMLJ-ZFWWWQNUSA-N 462.420 4.347 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)n1 9206981 DBVOQOGVMWNMLG-UHFFFAOYSA-N 476.942 4.413 0 40 JIAB CC(=O)c1cccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c1 9250433 XMFCXTFBOKLFRV-UHFFFAOYSA-N 485.359 4.466 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)cc1 9352291 ZXLHHSLKYYVYKJ-XMMPIXPASA-N 483.615 4.297 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC 9382119 XJUUSNKAQPBQAB-IBGZPJMESA-N 485.587 4.128 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)sc(C)c1C 9466599 KCYCSWZLTJQWGM-UHFFFAOYSA-N 480.542 4.224 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3 9482087 ULNZPIXCYIYYFL-QWHCGFSZSA-N 488.610 4.037 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NC1CCCC1 9616900 IEXKFQORIKKSGW-UHFFFAOYSA-N 453.970 4.094 0 40 JIAB Cc1ccc(-c2csc3ncnc(N(C)Cc4c(C)nn([C@H]5CCS(=O)(=O)C5)c4C)c23)cc1 10022629 IQBCCXIYNHTKAV-IBGZPJMESA-N 481.647 4.476 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCNS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 10071081 DEBUBXRXWYVSSA-UHFFFAOYSA-N 488.650 4.204 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(Cc1ccccc1)c1ccccn1 10814045 GVHRAKBXIRSUBK-UHFFFAOYSA-N 469.994 4.369 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 11586055 LAECOAIPRWBSQX-QFIPXVFZSA-N 464.522 4.480 0 40 JIAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(C(=O)OC)cc2)C1=O 11692244 KSEZDMIBYPOAGV-JYFHCDHNSA-N 473.573 4.220 0 40 JIAB biogenic O=C(N[C@@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12269614 KLMPWEHDSIXGBA-QFIPXVFZSA-N 476.570 4.333 0 40 JIAB Cn1c(COc2ccc(C3CCCCC3)cc2)nn(CN2CCC3(CC2)OCCO3)c1=S 12427794 FGVPDORPUMCEGI-UHFFFAOYSA-N 458.628 4.374 0 40 JIAB COc1cccc(N2C[C@@H](C(=O)Nc3cc(C)nn3-c3nc(-c4ccccc4)cs3)CC2=O)c1 12441784 TXFUGDAZUDEAFC-SFHVURJKSA-N 473.558 4.304 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(O)c1 12471666 HJKCLRGMJQZMPS-FTJBHMTQSA-N 490.556 4.174 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)sc(C(C)=O)c1C 12487795 ARSWWWGWBZMJEK-UHFFFAOYSA-N 487.538 4.125 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 12510011 WZUMHHUWKULQRT-UHFFFAOYSA-N 475.540 4.344 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)Nc1cc(OC)c(NC(=O)c2cccs2)cc1OC 12710702 BFZFPSUERFIDFH-UHFFFAOYSA-N 483.546 4.384 0 40 JIAB CCN(Cc1ccccc1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 12766755 XGSKQVKUKFTPSS-IBGZPJMESA-N 472.010 4.370 0 40 JIAB CCc1ccc(C([C@@H]2C(=O)c3ccccc3N(C)C2=O)[C@@H]2C(=O)c3ccccc3N(C)C2=O)cc1 12814247 ZKVNXSKLYCPJID-JWQCQUIFSA-N 466.537 4.284 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCC(c2ccccc2)CC1 12915770 TUYSRWBCVMLZTO-UHFFFAOYSA-N 476.598 4.466 0 40 JIAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1ccc(S(N)(=O)=O)cc1 12919662 MERPKRSSRXIMKT-UHFFFAOYSA-N 495.004 4.171 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc2cnn(C(C)C)c2nc1C 12997931 SKDRQHMEEVLKQR-UHFFFAOYSA-N 458.360 4.102 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 13084537 PHAYFWZTTAFRDV-OAQYLSRUSA-N 476.664 4.208 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1 13141046 DGGQHAXLBFDPFO-UHFFFAOYSA-N 475.549 4.157 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506534 FJXCIMSYDGMEFU-XMMPIXPASA-N 494.592 4.235 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506656 ZALKKUXFQHZBBZ-VWLOTQADSA-N 477.561 4.361 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 13646495 NWAILLNFXGDAIU-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(I)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713569 SEJRABOUSCCING-SFHVURJKSA-N 486.375 4.091 0 40 JIAB CC[C@@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714312 ZESPJEITBZCURP-SFHVURJKSA-N 461.436 4.447 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 13856827 QCCQVUYTWNJBOS-ZVLVQXPOSA-N 487.314 4.180 0 40 JIAB COc1ccc(C)cc1CN1CCN(C(=O)c2nccnc2-c2nc3ccccc3s2)CC1 14022188 VKTXROOJGLISMG-UHFFFAOYSA-N 459.575 4.028 0 40 JIAB CCOC(=O)c1ccc([C@H]2[C@H](C(=O)OCC)[C@@H](c3ccc(Cl)cc3)N[C@H]2C(=O)OCC)cc1 16082693 QXRSPEKZNVFZJE-FNAHDJPLSA-N 473.953 4.056 0 40 JIAB O=C(NCCOc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1 18151042 BBNVVBQFYPCHNX-UHFFFAOYSA-N 465.775 4.150 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc2ccccc12 19818553 UYMVOHLQGWYNTO-DNQXCXABSA-N 457.530 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)cc1Cl 20014468 FASUFICRDKKVQK-UHFFFAOYSA-N 490.984 4.038 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(F)c3)CC2)cc1Cl 20017486 JPEFMFXNFIFDMX-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)cc1 20574168 FWPMOMZNCRTJRO-MHZLTWQESA-N 487.581 4.230 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)c(Br)c1 22532206 AZZWICJISXVEME-UHFFFAOYSA-N 490.379 4.225 0 40 JIAB O=C(NCCSCc1ccccc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613426 NBZWOBLSHQXXGA-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)c4ccc(-c5ccccc5)nc4C)CC3)n2)cc1 24682313 OWTRYJGUVOTIAL-UHFFFAOYSA-N 469.545 4.074 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 28629275 DHKCIVLJAMCHOP-AFHVAHMMSA-N 484.980 4.324 0 40 JIAB O=C(Nc1cccc(Cl)c1)OC[C@@H](CN1CCOCC1)OC(=O)Nc1cccc(Cl)c1 31628414 UOLPXEQDKPJHKI-LJQANCHMSA-N 468.337 4.491 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)N(C)[C@]2(c3ccccc3Cl)CCCCC2=O)ccc1O 32170074 JRIRPCDDLUFVIU-BVYAJCBJSA-N 471.937 4.108 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1 32896043 WFKKYMVAFNODKM-UHFFFAOYSA-N 499.614 4.359 0 40 JIAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Nc1cc(F)ccc1F 33255004 MMJTWZNRDAHYAW-UHFFFAOYSA-N 495.486 4.241 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 33271995 DDHQNTYLDUAQDM-UHFFFAOYSA-N 450.516 4.230 0 40 JIAB Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 34806736 UOMKNIOOXOCHDJ-XMODTWTHSA-N 470.356 4.041 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCN(Cc3ccccc3F)C2=O)cc1 35180860 DQDULQKPMFUHAS-UHFFFAOYSA-N 461.493 4.317 0 40 JIAB CCc1ccc([C@H](Cn2cnc3c4c(sc3c2=O)SCC(=O)N4)N2CCCCC2)cc1 35671552 PTSDHGYUKRNMKZ-KRWDZBQOSA-N 454.621 4.292 0 40 JIAB C[C@H]1CCC[C@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 38828452 PVHPSYMIHZDPJM-FIKGOQFSSA-N 487.560 4.394 0 40 JIAB O=C1c2ccccc2N[C@@]2(C(=O)Nc3c(C(F)(F)F)cccc32)N1c1ccc2c(c1)OCCO2 40156410 LWXYNPDTGVSRDT-HSZRJFAPSA-N 467.403 4.354 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1ccc(OC)cc1 40372595 QLPGIFAULAZADJ-UHFFFAOYSA-N 467.913 4.169 0 40 JIAB CCCSc1ncc(Br)c(C(=O)NCCC(=O)Nc2ccc(C)c(C)c2)n1 46086378 MJZHBADPALBADC-UHFFFAOYSA-N 451.390 4.117 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c1OC 49550396 SFAYFNXLUQBVGL-HNNXBMFYSA-N 456.882 4.329 0 40 JIAB O=C(CN[C@H](CN1CCOCC1)c1ccccc1)N(Cc1ccco1)C12CC3CC(CC(C3)C1)C2 49574105 OBOFTYACVMVFJL-ZTICUNQTSA-N 477.649 4.240 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@@H]2CCc3ccccc32)nc2ccsc2c1=O 57487677 GDJHZZJKBDEXPD-QGZVFWFLSA-N 463.584 4.352 0 40 JIAB Cc1cc(=O)n(CC(=O)Nc2ccc(Br)cc2C)c(Nc2ccc(F)c(C)c2)n1 57507840 RNNRCMYMZGQUGC-UHFFFAOYSA-N 459.319 4.452 0 40 JIAB CCCNC(=O)CN1CCN(c2nc(-c3cccnc3)nc3sc(C)c(-c4ccccc4)c23)CC1 62686691 OBUGMGWNXAZZHA-UHFFFAOYSA-N 486.645 4.377 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21 67291998 UWDYWCKNHVBJDF-UHFFFAOYSA-N 467.525 4.408 0 40 JIAB O=C(NCCC(=O)N1CCN(Cc2cccc3ccccc23)CC1)c1cc(F)ccc1Br 68705381 XCGOGYDUASEEHM-UHFFFAOYSA-N 498.396 4.206 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 85878800 IFCCIXNUNRNEOZ-RLBRRGQKSA-N 479.665 4.099 0 40 JIAB biogenic O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc(C(F)(F)F)c1 107883497 MMYZVKNSGGQFCI-GFCCVEGCSA-N 485.256 4.003 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1 138776392 XOJIAIXCUHWNPZ-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COc1cccc(C(=O)COC(=O)c2ccc(OC)c(NC(=O)CSCc3ccco3)c2)c1 215694215 KPUUZGPSJYKYKH-UHFFFAOYSA-N 469.515 4.208 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C)cc1C 223182719 WMHTXGLSHWITNS-KRWDZBQOSA-N 465.000 4.490 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223284847 CONXEUDDNWPIOE-SANMLTNESA-N 495.019 4.294 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 223780131 CQGIPCYAHAILKG-AREMUKBSSA-N 494.613 4.103 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(N2CCOCC2)cc1 223921008 PPYSVUZKXNAOGI-CLJLJLNGSA-N 482.613 4.281 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 225256270 CATATZKPZBIEDF-KRWDZBQOSA-N 461.400 4.334 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917882 HLTJYHRLJPELCX-IBGZPJMESA-N 492.649 4.439 0 40 JIAB Cc1ccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@H]5C(=O)O)c(=O)c3Cl)C[C@H]2C)cc1 245232258 RXNWENFCAPZOGA-XAOLLZKSSA-N 497.039 4.156 0 40 JIAB COc1ccc(C(=O)N2CCC[C@](C)(c3cc(N(C)C)nc(C)n3)C2)cc1NCc1cccnc1 257244920 INISOTVKABPXCM-MHZLTWQESA-N 474.609 4.061 0 40 JIAB CNc1cc([C@]2(C)CCCN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)C2)nc(C)n1 257291502 QHFTVZBUQZUICK-AREMUKBSSA-N 461.566 4.003 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2cccn2)C1 257291737 QIKFJDFXJFTXMV-MHZLTWQESA-N 495.023 4.273 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC[C@H](Cc2cccc3ncccc23)C1 257309444 UAYSNSFVFMPECR-OAQYLSRUSA-N 457.574 4.331 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(C2)CN(c2ccc(C)cc2)C(=O)O3)cc1OCc1ccccn1 257342089 ZNBDILHKRLCAJU-MHZLTWQESA-N 473.529 4.219 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)S(C)(=O)=O)cc1 260846772 ZCQUXIVXLLQZMW-FCHUYYIVSA-N 462.612 4.214 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCC3)O2 260917535 DTINKPOTEJDNLF-BCHFMIIMSA-N 476.598 4.317 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)c1 408584466 QBFSNLWFLSBAGT-QFIPXVFZSA-N 494.613 4.010 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1 408584791 VBLSJTOVLZJOCW-QHCPKHFHSA-N 478.614 4.392 0 40 JIAB C[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1c2cccc3cccc(c23)S1(=O)=O 408630628 VXZJKGZUJFIIJE-MRXNPFEDSA-N 489.519 4.105 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408660775 WWEXIUNOEXXENS-SDFHGERASA-N 483.351 4.429 0 40 JIAB C[C@@H](c1ccccc1)N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3Cl)cc2C1=O 408668604 VDYPLRBTDUBMKK-HNNXBMFYSA-N 462.889 4.493 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)C2CCCCC2)cc1OC 409003865 LOSYTNXRNLDHPO-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cccc(C)c2C)cc1 409027362 BCNIGCUZZPDMPK-UHFFFAOYSA-N 466.559 4.217 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 409106696 SQMVMFGFQWWUBN-MOSHPQCFSA-N 461.499 4.159 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409130007 VSRZHXQDVMZRAV-GOSISDBHSA-N 451.596 4.445 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br 409251045 SSFSXWVMNNQKRH-NTEUORMPSA-N 492.775 4.117 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 409334035 QSLVGMYTLMJHHM-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCC[C@H](C(=O)N6CCOCC6)C5)(C4)C2)C3)cc1C 502549373 XBJMUIDJMYGJLQ-WSBYISODSA-N 464.650 4.239 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2ccc3ccccc3n2)CC1 515800867 NQQUIBKCISYECY-UHFFFAOYSA-N 490.560 4.137 0 40 JIAB C/C(=C\c1cnc(C)s1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 521205764 WOSADTSUTMXILI-IRFKQETISA-N 493.666 4.087 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccs2)C[C@H]3c2ccccc2)c1 585107513 YRRVXJMCROODBE-IGKIAQTJSA-N 460.599 4.402 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)Cc3ccccc3)CCO2)ccc1Cl 585284304 HTQJJILTVOXGDQ-HHHXNRCGSA-N 485.024 4.270 0 40 JIAB CCn1cc(Cl)c(C(=O)N2CCC3(CCCCc4ccccc4O[C@H](C)C(=O)NC3)CC2)n1 643562014 LWDQDVISQCDTSK-GOSISDBHSA-N 473.017 4.089 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1 643566975 NIPWWUOOHCPVGE-RRPNLBNLSA-N 498.675 4.773 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@@H]21 656404654 BBBACFDRTKXDOH-TXKDVJNZSA-N 482.628 4.106 0 40 JIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C(=O)NC3CCCC3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242893 XWAOYVTXEKXTCJ-PLWWPAAYSA-N 460.582 4.117 0 40 JIAB COc1ccc(C(=O)NC(NC(=O)c2ccc(OC)cc2)c2ccc(Br)cc2)cc1 1020356 FFOHNLPUQZPVKU-UHFFFAOYSA-N 469.335 4.325 0 40 JIAB COc1cc([C@@H]2NC(Nc3cccc(Cl)c3Cl)=Nc3nc(C)cc(=O)n32)cc(OC)c1OC 2218212 CLFXGVNBHNWOPB-HXUWFJFHSA-N 490.347 4.134 0 40 JIAB CCOC(=O)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 2569225 QJSSNFLGZAWCKK-KRWDZBQOSA-N 489.449 4.138 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cc1 3234902 UWFKMNCTJWJZRS-UHFFFAOYSA-N 489.648 4.105 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc1 3235342 CXOBBIQSESMEMD-UHFFFAOYSA-N 475.570 4.458 0 40 JIAB CC(=O)Oc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@H](C)C(=O)N32)cc1 3636672 ANAZPUDWVHULHI-QVKFZJNVSA-N 450.516 4.004 0 40 JIAB CCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nnnn32)cc1OC 4291115 LMUQFOUOKXKNKW-HSZRJFAPSA-N 478.553 4.187 0 40 JIAB O=C(Oc1ccc(I)cc1)c1cccc(I)c1 8396677 KIQONAOFHKDHFU-UHFFFAOYSA-N 450.013 4.115 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c(C)n1C 8826137 DOGJEHZCOFGCCK-BUHFOSPRSA-N 452.532 4.094 0 40 JIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)c1 8896940 NFFPXVJIHVAONB-UHFFFAOYSA-N 482.650 4.153 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2O)cc1 9126911 GNQVRWIYQVMRIB-UHFFFAOYSA-N 466.968 4.210 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1Br 9237761 HNAVHUCEJFVIKZ-RTBURBONSA-N 488.411 4.372 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 9364867 GCBKFNCJWFMVON-UHFFFAOYSA-N 454.530 4.022 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(Br)cc1F 9392918 RZNXPFNZKGWYQD-UHFFFAOYSA-N 497.276 4.184 0 40 JIAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCN(c2ccccc2F)CC1 9423802 SLOOYHIUBVBFMB-UHFFFAOYSA-N 458.489 4.327 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)n2C)c1 9545705 VMIAWDPSNJFUKF-UHFFFAOYSA-N 499.662 4.004 0 40 JIAB Cc1sc2ncnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1C 9545841 VLECGZBITOTUPV-UHFFFAOYSA-N 476.649 4.214 0 40 JIAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCN(c3ccccc3)CC2)cs1 9573645 HYVPGERZQCZCCW-UHFFFAOYSA-N 455.971 4.332 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9600062 HVFQHMSPEOVJNG-UHFFFAOYSA-N 492.623 4.396 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 9712202 PKHJJOXTRQDOJW-QGZVFWFLSA-N 473.558 4.442 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4c[nH]c5ccccc45)n3C3CC3)ccc21 9725751 DLLVBGGWVIMKLX-UHFFFAOYSA-N 493.614 4.058 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3c[nH]c4ccccc34)n1C1CC1)CC2 9740719 MYFJYFSQWJZEIT-UHFFFAOYSA-N 489.601 4.456 0 40 JIAB O=C(NCCOc1cccc(Cl)c1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 9861028 WOJAHURISVUZBO-FQEVSTJZSA-N 493.412 4.495 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(Br)ccc2Cl)ccc1N1CCOCC1 9892711 VBWAHGXWVKDOLR-UHFFFAOYSA-N 467.747 4.368 0 40 JIAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2c(C)cc(C)cc2Cl)CC1 10010529 KFVNUBPHVCESGR-UHFFFAOYSA-N 450.366 4.296 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3OC)C2=O)cc1OC 10131108 LOWVPDXYIQPWMZ-BPKVKKHESA-N 488.924 4.210 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 10447738 FLKLXEMJVYOQBE-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)c1cc(Br)cc(Br)c1O 10901834 YSOPLPGRLTZGDZ-UHFFFAOYSA-N 468.145 4.196 0 40 JIAB COCCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2nc(-c3ccc(SC)cc3)cs2)c1 11432096 XYQKAYNSYBMVBT-UHFFFAOYSA-N 477.633 4.017 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1 11717149 CAKRIUDRYUOIIH-UHFFFAOYSA-N 459.575 4.105 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21)N(C)C 12601870 RTMVVTWXZGHCBQ-XMMPIXPASA-N 458.562 4.043 0 40 JIAB COc1cccc(-n2ccnc2S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 12604232 OODOKQCWOSAPBY-KSKOPSKJSA-N 454.596 4.156 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2F)c1 12783044 CMUQYYBEFPTQOE-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2)cc1 13130532 AMLSKIPVESMLQP-XMMPIXPASA-N 478.570 4.316 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498707 XMZUERUAKHXHCS-JOCHJYFZSA-N 464.570 4.271 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1C 13505264 PXEBVFRUXVWDLX-DEOSSOPVSA-N 462.598 4.450 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 13672009 SSTOKTKIZSGGLE-HNNXBMFYSA-N 453.004 4.290 0 40 JIAB O=C(Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl 13684543 LSUNKBKZCXLXEY-OAHLLOKOSA-N 450.347 4.469 0 40 JIAB COc1ccc(-c2nc(C)c3c(OCCN4CCOCC4)c(C(=O)N4CCCCC4)sc3n2)cc1 13730065 OWPOWXGSQXCTCT-UHFFFAOYSA-N 496.633 4.012 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)nc2sc3c(=O)n(CC(=O)Nc4nccs4)cnc3c12 13735722 XTYIGVLBTFRSAQ-UHFFFAOYSA-N 468.951 4.125 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 14066444 FNSNOJHLENROKV-UHFFFAOYSA-N 495.576 4.183 0 40 JIAB O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1cc2c(cc1Br)OCCO2 16707932 FCQNSBJBGZSROZ-UHFFFAOYSA-N 454.704 4.216 0 40 JIAB Cc1cccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 19932658 BONCXWJANWRMJJ-DEOSSOPVSA-N 474.692 4.019 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1Cl 20035427 OLYLEYSSUMDKBD-ZDUSSCGKSA-N 473.378 4.272 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCN(c2ccc(F)cc2)CC1 20037669 DSZMBONBPASURF-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)n1nc(-c2ccc(C)cc2)c2c(c1=O)CCCC2 20095494 RVKLZQDPILMGBY-QFIPXVFZSA-N 459.546 4.459 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2cncnc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3Cl)[C@H](O)[C@@H]12 20467222 UWYAEDXWSYYTRA-LUCDLRLLSA-N 499.055 4.004 0 40 JIAB biogenic,in-vitro COc1ccc(C2=NC3(CCN(C(=O)Nc4cc(OC)ccc4OC)CC3)N=C2SC)cc1 20578410 FCXLETBVEGHURN-UHFFFAOYSA-N 468.579 4.301 0 40 JIAB CCCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OC 21148604 LAWCEPXYQBBJAO-VWLOTQADSA-N 465.550 4.206 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccc4)nc23)cc1 21663733 FPDBDDSPSVEWEL-UHFFFAOYSA-N 466.497 4.132 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)nc2s1 21884492 OOVNRABSTMBGMI-UHFFFAOYSA-N 487.629 4.386 0 40 JIAB C[C@H](OC(=O)c1ccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)cc1)C(=O)N(C)c1ccccc1 21902182 JDZDZGVJBYTRJO-BGYRXZFFSA-N 488.540 4.103 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1 22276594 ZGZYAKWGQNOGEG-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)cc1Cl 22429500 ROWZOJPEIWBUAT-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Oc1ccccc1 22851449 PBNUUHNSAVSLBB-QHCPKHFHSA-N 463.509 4.206 0 40 JIAB Cc1cc(NC(=O)C2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccs3)CC2)no1 23307455 JCJZUIKSUWAOAE-UHFFFAOYSA-N 461.547 4.388 0 40 JIAB CCOC(=O)N1CCC(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 23798854 JDYWAQLNDVQWSK-UHFFFAOYSA-N 466.969 4.472 0 40 JIAB O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccccc1N1CCCC1 24601323 YAUZZOCYLVOIEI-UHFFFAOYSA-N 467.923 4.115 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2=O)c(OC)c1 25278287 WYJQOZHDBQFLAI-IRXDYDNUSA-N 465.575 4.073 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)nc2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n12 27022581 ZRZAPJTURZQYIE-HMAPJEAMSA-N 460.942 4.477 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccncc1 28249929 JRXBIFPRPQVSAE-BCCVMWATSA-N 471.557 4.016 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nnc(-c3ccccc3F)n2C)N2CCCCC2)cc1 29850520 NBBWTBIZRZLOEA-QFIPXVFZSA-N 483.613 4.065 0 40 JIAB CCOC(=O)N1CCC(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)CC1 30181616 IIFQIGGVODVYAS-UHFFFAOYSA-N 459.587 4.067 0 40 JIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 30757160 POHLYIHLGSXUTF-OAQYLSRUSA-N 460.596 4.283 0 40 JIAB O=C(NCCSc1ccccc1)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1 32413303 CMVNUNGJTMUOPU-UHFFFAOYSA-N 468.438 4.444 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C)N1CCCC1 32902433 HNKQFJYDWQCUFI-HXUWFJFHSA-N 473.499 4.170 0 40 JIAB Cc1nc(C2CC2)nc2sc(C(=O)NC3CCN(C(=O)c4ccccc4F)CC3)c(C)c12 32928052 VCQAQWQWYFIRIZ-UHFFFAOYSA-N 452.555 4.359 0 40 JIAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccc5c(c4)OCCO5)ccc3C)nc2c1 33068105 UTQUFYBDVWSECA-UHFFFAOYSA-N 472.501 4.306 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 33255016 ACPSTZQSIZIONV-UHFFFAOYSA-N 485.569 4.026 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nc2c3cc(OC)ccc3n(C)c2c(=O)n1C 33287737 BUJWVSWFTQMHLY-UHFFFAOYSA-N 450.564 4.035 0 40 JIAB O=C(Oc1ccccc1/C=C1\C(=O)N(c2ccccc2F)C(=O)N=C1O)c1ccc([N+](=O)[O-])cc1 33713377 RLQMYUUZFGUADH-LGMDPLHJSA-N 475.388 4.460 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 33937054 SMTLZOMYUXMONH-ZJSXRUAMSA-N 464.614 4.206 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(O)n2)cc1 35377873 ZEPPYDVHPLTHIU-LJQANCHMSA-N 467.551 4.111 0 40 JIAB Cn1ncc2c(SCC(=O)N3N=C(c4cc5ccccc5o4)C[C@H]3c3ccco3)ncnc21 37136552 FHYMUBDTPNECFV-KRWDZBQOSA-N 458.503 4.173 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)cc(Cl)c1OC 40135130 VEDNTPNOAWDCIT-ZHACJKMWSA-N 471.985 4.157 0 40 JIAB CC(C)N(C[C@@H]1CCCN([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1)C(=O)OC(C)(C)C 40152867 ILCCEFSVRFWGOB-FCHUYYIVSA-N 488.673 4.208 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)CC2)cc1 57317204 CKNRJYRAKGZMKO-UHFFFAOYSA-N 473.573 4.292 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)NCc2ccc(C)cc2)nc2ccsc2c1=O 57425615 WULHSRXADFOAQG-UHFFFAOYSA-N 465.600 4.232 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2ccsc2c1=O 57487590 XCDUDNLGNNOSDF-UHFFFAOYSA-N 466.588 4.253 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3ccc(F)c(Cl)c3)n(-c3ccccc3)c(=O)c2[nH]1 67236901 NQJMEHZOFVYSNU-UHFFFAOYSA-N 456.930 4.223 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301268 IMFPKVGPQFUDRD-UHFFFAOYSA-N 459.468 4.028 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccc(OC)cc3)C2=O)cc1 102843854 NKEZYWTWEOVIMM-RJGXRXQPSA-N 492.915 4.186 0 40 JIAB COc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1 138653455 YOEDOTSZLNGWHE-UHFFFAOYSA-N 453.878 4.384 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccccc2)cc1 223540367 ZWYGYSJANRHJBX-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCCSc1nnc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)s1 223963152 UFTFVGSDBGVTTM-UHFFFAOYSA-N 462.622 4.259 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2CC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225117284 CWFHGELHBGUUDM-KRWDZBQOSA-N 482.027 4.228 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1C 225261144 PVFMMPPKIVDCIL-UIOOFZCWSA-N 498.612 4.338 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c1 225327060 UATLELCMTFOTFO-GOSISDBHSA-N 460.596 4.068 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(OC)c(C)c1 225846421 PVAAJJLMZAHLRM-JOCHJYFZSA-N 474.623 4.458 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(OC)c(C)c1 225848399 LXEQJJKIUMCANC-JOCHJYFZSA-N 479.042 4.466 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3cccc(Cn4cccn4)c3)n2)nc1 257265153 LXNDXJIGFCIVDM-XMMPIXPASA-N 466.545 4.259 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 257301204 RXJWSQVQSLAAET-SXOMAYOGSA-N 452.595 4.437 0 40 JIAB CC[C@@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1 257317575 VKIZJKOIYUOMMO-LEAFIULHSA-N 464.606 4.117 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408535167 UYYMGLBZHPCDHN-UHFFFAOYSA-N 472.014 4.101 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C(=O)N1CCOCC1 408601091 FENBWBOFUBAALW-UHFFFAOYSA-N 463.770 4.228 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 408651345 AVBFLYOTBWKATD-NRFANRHFSA-N 480.561 4.185 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408653238 DQXSJQMJXFJLLG-HOTGVXAUSA-N 473.312 4.245 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccccc2Cl)C1 408700519 HHLGYTPTXYSKKG-IBGZPJMESA-N 465.015 4.189 0 40 JIAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)NC(C)C 408700757 LIJMMHYULNXQLT-UHFFFAOYSA-N 452.576 4.291 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)[C@@H](C)NC(=O)OCc1ccccc1 408736368 BCWWYICTWLBEMT-OAHLLOKOSA-N 485.562 4.181 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Cl 409019250 YMGPVZCRNHCGIB-VCRXTVNUSA-N 457.914 4.057 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409025829 XWCPRHXZGPGJDC-UHFFFAOYSA-N 482.558 4.049 0 40 JIAB CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)c2ccccc12 409044619 HAKCECZKQLHMQN-FCYPAOMHSA-N 498.604 4.350 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409147022 UWHIAALLSXYOAO-UHFFFAOYSA-N 457.939 4.132 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc(Cl)ccc3C)o2)C1=O 409238793 NUMPIDVOKHCGHB-XDHOZWIPSA-N 465.893 4.448 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 409300687 ABLDCLUWCNTUAS-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409341469 BFCNLNWVKNKLKO-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCOc1ccccc1OC[C@@H](O)CN(C)Cc1ccc(OCCN2CCC(C)CC2)c(OC)c1 585273113 PISMICRVSLSVKX-DEOSSOPVSA-N 486.653 4.076 0 40 JIAB Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)C1 588246411 KTUVYYXPHQREFK-FQEVSTJZSA-N 490.995 4.154 0 40 JIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C/C=C/CN(C)[C@H](C)c1ccc(-n2cncn2)cc1 613428228 REMUTHNIJAOVCG-WKEQBZBWSA-N 456.598 4.090 0 40 JIAB CC(C)CC(=O)N1CCCN(c2ncccn2)CCN(Cc2ccccn2)Cc2ccccc21 643563027 FGQACJFQCXQPQT-UHFFFAOYSA-N 458.610 4.163 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)C[C@H]2CCCCO2)Cc2ccccc21 643579699 HSZSMOUKJDMTJA-AREMUKBSSA-N 478.637 4.018 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1 2433498 JTQLDNBLLDAEDY-KCTCVGQSSA-N 459.930 4.038 0 40 JIAB O=C1[C@@H](Cc2ccccc2)N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N12 2964415 KJXXVJGQEWVSJT-OAQYLSRUSA-N 499.983 4.483 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(OC(F)F)cc1 3294210 GAOMRQXEKLIVIY-UHFFFAOYSA-N 493.495 4.366 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)c1ccccc1)CC2 4769606 XTSSXTWGEJTWBM-FQEVSTJZSA-N 461.514 4.166 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)CC(C)(C)CC(=O)Nc2ccc(C(=O)OCC)cc2)cc1 4783566 PJCNTKKBPNJGGZ-UHFFFAOYSA-N 454.523 4.424 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(N4CCOCC4)n3-c3ccc(C)cc3)o2)cc1 8725960 ANMSXTOQHXDMDW-QGZVFWFLSA-N 478.578 4.324 0 40 JIAB Nc1nnc(SCC(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2Cl)s1 8780948 OCNBGPRDNPJZRP-UHFFFAOYSA-N 483.800 4.498 0 40 JIAB COc1ccc(COc2ccc([C@H]3[C@H](S(=O)(=O)c4ccccc4)CON3C)cc2OC)cc1 8873807 NELPYWVWMMZRHW-RPBOFIJWSA-N 469.559 4.043 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1ccc(Cl)c(Cl)c1 9011502 WCHZHYKKVBGZEB-UHFFFAOYSA-N 473.268 4.178 0 40 JIAB COc1ccccc1N(CCN1C(=O)c2cccc3cccc(c23)C1=O)C(=O)c1cccnc1 9086620 GRSKCMWBBNIIND-UHFFFAOYSA-N 451.482 4.186 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 9125337 YELBSIXFTSDJLJ-MRXNPFEDSA-N 473.982 4.190 0 40 JIAB O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCc1ccccc1Cl)c1ccc2c(c1)OCO2 9132457 FVOWYGFRPHLOKJ-AWEZNQCLSA-N 455.923 4.124 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1F 9172613 CLMULXVUPHSYMI-UHFFFAOYSA-N 450.532 4.043 0 40 JIAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OC 9409192 SNAWCWDHKHDGIT-VWLOTQADSA-N 465.550 4.288 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCCC4)c1C 9499386 CZYNYVBIRIUEES-CQSZACIVSA-N 459.637 4.475 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NCc3ccc(F)cc3)s2)cc1OCC 9600179 IYCRUORWMILBHU-UHFFFAOYSA-N 490.582 4.135 0 40 JIAB Cc1cc(NC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)n(-c2ccccc2)n1 9847193 VIMAFVGNYXBXJJ-UHFFFAOYSA-N 499.662 4.260 0 40 JIAB Cc1cccc(CCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10110797 CAXFRFXEQUBLIM-UHFFFAOYSA-N 454.567 4.463 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)c1 10325769 SCTJSGJEEYWDIG-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 10448721 HRVUPHJFWBUJCU-UHFFFAOYSA-N 452.576 4.159 0 40 JIAB CCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(C)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12555534 KQYATFVGCVKJBZ-NRFANRHFSA-N 456.637 4.154 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12655961 RHVLWSXKCVDNIJ-DXSPHOGNSA-N 474.594 4.315 0 40 JIAB biogenic COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 12758950 GCCNUWODZGWCDO-UHFFFAOYSA-N 476.558 4.051 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(NCc2ccco2)s1)c1ccc2c(c1)OCCO2 12782866 KHPXPOQKYFNQSN-IBGZPJMESA-N 460.581 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 12796355 NLNJBGPICXXYFY-XMMPIXPASA-N 482.627 4.488 0 40 JIAB O=C(c1ccccc1Cc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1 12798669 ADZVHYUIZZULPP-UHFFFAOYSA-N 499.430 4.187 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 12814899 WWXKVILYGZXDJH-UHFFFAOYSA-N 493.629 4.044 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1ccc(Oc2ccccc2Cl)cc1 12881209 GOEJGLCTQLXJFC-RUZDIDTESA-N 461.905 4.464 0 40 JIAB Cn1/c(=N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccc([N+](=O)[O-])cc3)CC2)sc2ccccc21 13208598 RLOWUGMFQZGMTP-HBOUPUBQSA-N 475.574 4.498 0 40 JIAB Cc1ccccc1OCC(=O)Nc1cccc(OCc2cc(=O)n3nc(CC(C)C)sc3n2)c1 13368196 LUHJSQIYYJXGIZ-UHFFFAOYSA-N 478.574 4.254 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@@H]3C[C@H](C(=O)O)[C@]12C 13409089 TYJGMEXGUFXJFA-BKBABMTDSA-N 476.610 4.425 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506586 UJTMOPMMICCNQU-DEOSSOPVSA-N 481.499 4.121 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13506887 WQPQNUSASNVXNS-AREMUKBSSA-N 473.573 4.460 0 40 JIAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCCO5)=NN32)c(C(=O)O)c1OC 13551527 AQUZPOGIVPHEAH-AFMDSPMNSA-N 488.496 4.416 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3)ccc2C)c1 13632316 HCJRDIQIQADVSI-UHFFFAOYSA-N 457.640 4.409 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c3c(n2)C[C@@H](C)CC3=O)nnc1-c1ccc(Cl)cc1 13636258 RKXIUZOTXZPXPN-GFCCVEGCSA-N 470.986 4.213 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccccc2)C1 13858217 YKSKAILDKVYDEU-WMZOPIPTSA-N 450.988 4.017 0 40 JIAB COC(=O)CCn1c(S[C@H](C)C(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 14015992 JHJHVTUWVMDMLK-MRXNPFEDSA-N 461.543 4.232 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1N=C(c2ccco2)C[C@H]1c1ccco1 14075186 KMUJBSFMMUOGPW-SFHVURJKSA-N 460.519 4.331 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)NC1CCN(Cc2ccccc2)CC1 14201467 KQHVFCRFFFKEKW-MUUNZHRXSA-N 457.618 4.304 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)Nc1ccc(Cl)cc1 15390713 APJLFZFKDNGBQJ-UHFFFAOYSA-N 490.947 4.461 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c1C 16145503 PKTOYZYWVNPNGZ-XMMPIXPASA-N 478.570 4.260 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 19856316 PNUAIFMVCYGBGI-UHFFFAOYSA-N 465.575 4.294 0 40 JIAB Cc1ccc(CSCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1 19856888 VZQJBICFVHEDSH-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)cc(C)c1 20006929 DIZYTXDXAAPXDF-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1C 20008701 ZWRTZFYAUUGUJE-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB Cc1ccc(C)c(N2N=C(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)CCC2=O)c1 21529302 UXXOZRBDXMZJNS-UHFFFAOYSA-N 473.602 4.440 0 40 JIAB CC[C@H](C)c1ccccc1OC(=O)CSc1nc(-c2ccc(OC)cc2)nc2cc(=O)[nH]n12 21885439 DYPSWAHSEJSRLW-HNNXBMFYSA-N 464.547 4.304 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cccnc2SC(F)F)c(C)n1NC(=O)c1ccccc1 22901742 NHAHXSJRMQLAGA-UHFFFAOYSA-N 459.474 4.238 0 40 JIAB O=C(NCCC(=O)N1CCC(c2nc3ccccc3o2)CC1)c1ccc(Br)cc1 23058378 NOFUJXLUYOTEBM-UHFFFAOYSA-N 456.340 4.116 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)Cc3cc(C(C)=O)ccc3OC)cc2)c1C(F)(F)F 24948654 ISJQWQQIZNRHMA-UHFFFAOYSA-N 489.450 4.460 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1 30174492 CIBAQIVMKLRCLS-QHCPKHFHSA-N 497.548 4.305 0 40 JIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCN(C(=O)c2ccco2)CC1 31687724 PNUCMUADKVQLCP-UHFFFAOYSA-N 495.461 4.144 0 40 JIAB O=C(NCCCOc1ccccc1F)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32802362 PTUCXKSJGIJSAW-UHFFFAOYSA-N 460.859 4.194 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32810409 BLKXDTYLSHLGKH-OAHLLOKOSA-N 487.343 4.001 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 35808734 UZAGMHTVNWVYRT-RGUAHJAXSA-N 490.025 4.183 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5cccs5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C(=O)N1c1ccccc1 35877173 BKHDLVDPPNPVOY-IEUOIWSRSA-N 466.609 4.176 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40395850 FIUGKLHKXRJEJP-UHFFFAOYSA-N 496.914 4.062 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1Cl 40399313 RTPYDSFIHDDJHD-CQSZACIVSA-N 458.305 4.193 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 41155239 SGOHJZVIGSAQDS-GOSISDBHSA-N 477.629 4.117 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc4c(c3)C(=O)N3CCCC[C@@H]3CCO4)c2O1 49524360 FHOCUXUYNCCJOP-LJQANCHMSA-N 450.535 4.195 0 40 JIAB COc1cc2c(cc1CNC(=O)Cn1cc(C(=O)c3ccccc3F)c3ccccc31)OCCCO2 64987083 BAUTUCZPNPCOLS-UHFFFAOYSA-N 488.515 4.498 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 67207160 OJGOLPYTTQLHFM-UHFFFAOYSA-N 490.368 4.227 0 40 JIAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3Cl)c2C)cc1Cl 71327227 GDRJVEJZROPETO-UHFFFAOYSA-N 468.728 4.446 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)Nc2ccc(CN3C(=O)CSC3=O)cc2)cc1 71849893 IAMNLBQPBXRRLQ-UHFFFAOYSA-N 495.582 4.244 0 40 JIAB COc1cccc2cc(C(=O)OC3CN(c4nc5c(C(F)(F)F)cccc5s4)C3)c(=O)oc12 77101452 VYENPSUAYUJSTI-UHFFFAOYSA-N 476.432 4.476 0 40 JIAB COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)[nH]c2c1 96115534 UKIKGGCPRGWISI-KRWDZBQOSA-N 481.460 4.457 0 40 JIAB biogenic CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 101727425 BXNCWHIJVVODIN-IJEZIDCYSA-N 484.552 4.453 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 222479249 KGMXGOWUHYJMLO-VWLOTQADSA-N 496.991 4.122 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 222540583 ZIUPSYYKYWDIDG-QFIPXVFZSA-N 462.974 4.068 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1 223768939 LQTNDZOBXZVAEC-AREMUKBSSA-N 460.574 4.023 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223780176 HJSSODSEUXVMCQ-FQEVSTJZSA-N 468.575 4.137 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1C 223934174 BHYKDXZYKOSZRK-UHFFFAOYSA-N 499.608 4.064 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1Cl 224148189 QOSZPNLCUGWFNE-UHFFFAOYSA-N 471.406 4.285 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)s2)cc1 224569163 LPFJCRSOIUIYHQ-UHFFFAOYSA-N 486.619 4.339 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCCN1CCOCC1 224598895 LTILKWMNYIVAHH-FTJBHMTQSA-N 491.661 4.105 0 40 JIAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 224725008 GLNAYBSKNMWIKE-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CCOc1ccc(C(=O)Nc2c(F)cccc2F)cc1CN(C)S(=O)(=O)c1ccccc1 224812944 YWSRPLJYGIWWCI-UHFFFAOYSA-N 460.502 4.437 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c2ccccc2O1 224976134 GWWUBZCUUIOIPX-UYAOXDASSA-N 474.623 4.357 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225557243 YWUBSGNHKQTIBA-SFHVURJKSA-N 459.395 4.344 0 40 JIAB C[S@@](=O)CCN[C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 257207105 BGJBOPPMXVTKBK-GONOJDTHSA-N 473.082 4.404 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCNc4ncccn4)CC3)CO[C@H]21 257241809 HZRLNIYBJBKXSB-XUZZJYLKSA-N 480.609 4.235 0 40 JIAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccc(F)cc1 257262505 LLRQFYWKNUWXGU-XUZZJYLKSA-N 475.561 4.444 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408641206 LCJCBSFUNXKFLF-JOCHJYFZSA-N 470.525 4.335 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C)cc1 408662458 DKAFQVYXJKSWCV-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 408668477 UVYRDMRLQLXYRT-GOSISDBHSA-N 463.317 4.186 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408700954 OXKONKSYCMSNDW-LJQANCHMSA-N 460.596 4.257 0 40 JIAB Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(CCCc3ccccc3)cc1)[C@@H]1C(=O)c3ccccc3C1=N2 408733986 UEFPRNSTYLMCRH-DQEYMECFSA-N 489.575 4.338 0 40 JIAB CC(=O)Oc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1 408846664 YDLAASDVSWVJCP-XXMKCSCWSA-N 484.602 4.306 0 40 JIAB Cc1ccc(NC(=O)COc2cccc(/C=c3\sc4nc5ccccc5n4c3=O)c2)cc1C 409008599 YLZFWJQTXFUBHL-UCQKPKSFSA-N 455.539 4.091 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)cc2)c1 409162811 IEGCFOUPVQIBPJ-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB Cc1c(C(=O)N2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)nnn1-c1ccc(OC(F)F)cc1 518716071 WMDOUFHTULPORG-INIZCTEOSA-N 498.465 4.386 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@H](Oc4cccc(F)c4)[C@@](C)(O)C3)n2)cc1 585266234 YSQRZRBCCDRQHL-URXFXBBRSA-N 455.555 4.100 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)C2CCCC2)CCO1 585287597 ZGCJGESSASQYSI-HHHXNRCGSA-N 468.569 4.041 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C[C@@H]3CCCCO3)Cc3ccccc31)N2CC1CC1 643577318 KDPKQCDVHRXGPP-ZNZIZOMTSA-N 467.654 4.364 0 40 JIAB CN1CCCCCCCN(C(=O)c2ccncn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583710 GJCMPTMJMXUSJB-VWNXMTODSA-N 450.583 4.345 0 40 JIAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 645534 OHYMBTQIZBOGHS-MRXNPFEDSA-N 467.694 4.211 0 40 JIAB CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OCc1ccccc1 959037 DCWJEYQTOSCXMT-HXUWFJFHSA-N 469.339 4.472 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccs2)cc1 1339374 FATWATXXAJFBMN-AREMUKBSSA-N 499.596 4.481 0 40 JIAB O=C(NCCCCNC(=O)c1ccc(Br)s1)c1ccc(Br)s1 3168705 UKAAPFRAXVBCDC-UHFFFAOYSA-N 466.220 4.275 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(OC)c3)c2)cc1 3241673 YBCQRQUBILBCNA-UHFFFAOYSA-N 454.548 4.480 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NC1CCCCCCC1 3294040 PPPVQYRYIFHMAP-UHFFFAOYSA-N 461.591 4.355 0 40 JIAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c(Cl)cc1Cl 3298919 QDYYFTZMSLZBDE-UHFFFAOYSA-N 483.373 4.449 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N2CN(c3ccc(C(C)=O)cc3)c3nc4ccccc4nc32)cc1 3321988 USRGMTRYQHWNAD-UHFFFAOYSA-N 487.541 4.095 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCCc1ccc(Cl)cc1 3487081 VUWWGJWGMFVNCQ-SFHVURJKSA-N 469.832 4.313 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 8584757 YYEZYGOVLQWTFU-XMMPIXPASA-N 498.543 4.294 0 40 JIAB CCOc1cc(CNCCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1 8590885 MEDVPCUAAQZXPO-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB NC(=O)[C@H]1CN(C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)c2ccccc2O1 8746455 KUZLAYXTVLGOFU-JOCHJYFZSA-N 492.988 4.110 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(-c3ccc(OC)cc3OC)c3nc4ccccc4nc23)cc1 8871064 UNJAULLAXKKUFJ-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB C[C@]12C(=O)N(c3cccc(C(=O)NCc4ccccc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 8918123 ZVQXLHOLWMUBAC-NDEPHWFRSA-N 464.525 4.338 0 40 JIAB biogenic CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 8945335 OQFPYKOIPQOLSP-UHFFFAOYSA-N 459.376 4.399 0 40 JIAB Cc1cc(NC(=O)CN(c2nccs2)S(=O)(=O)c2ccccc2)ccc1Br 9124945 CIWGEGYTSBXJBD-UHFFFAOYSA-N 466.382 4.048 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)NCCN(C)C)c1 9225221 WTLGXGXJNFGPLA-MUUNZHRXSA-N 482.584 4.067 0 40 JIAB Cc1ccc(C)c(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)N2CCc3ccccc32)c1 9279003 MBDXPRPIKBZNPF-UHFFFAOYSA-N 497.624 4.496 0 40 JIAB CC(C)(C)c1cc(NC(=O)COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)n(-c2ccccc2)n1 9284709 VQZFCXXQYVADFN-UHFFFAOYSA-N 489.981 4.022 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)NCc2ccccc2COc2ccccc2)cc1 9390151 MKNFQRVXKFBPGH-UHFFFAOYSA-N 494.613 4.185 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncc(C(F)(F)F)cc1Cl)n2CCC 9493219 HAOJHIPLFXDDFZ-UHFFFAOYSA-N 475.924 4.456 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 9873835 QDKMMOIVNPZHBX-CQSZACIVSA-N 461.513 4.400 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc2c1CC[C@H](C)C2 9955637 WIFQZIRRYKFLNC-NSHDSACASA-N 487.559 4.169 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(Cl)c3ccccc23)CC1 10217170 SZAMGQDHHKUVFW-UHFFFAOYSA-N 466.921 4.478 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccncc1)c1nc2c(F)cccc2s1 10254251 XXOJRASORTXYNU-UHFFFAOYSA-N 496.589 4.462 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCCSCc1ccccc1F)S(C)(=O)=O 10281930 GIKBJOAVHJOPHM-UHFFFAOYSA-N 473.035 4.383 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)c(C)c1 10447300 DEFIAYCGTFUJRI-UHFFFAOYSA-N 458.580 4.297 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccc(Cl)cc1 10919119 NRFOLJGYKPZLIY-HSZRJFAPSA-N 461.027 4.497 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CNc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 11103071 DXOKYSBPJVRMTB-UHFFFAOYSA-N 459.955 4.224 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1 11571551 KRGLZCJOOGYHIK-UHFFFAOYSA-N 451.748 4.359 0 40 JIAB COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 11695896 KZWRBPHDFGGXJU-UHFFFAOYSA-N 493.610 4.327 0 40 JIAB Cc1ccc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc1S(=O)(=O)N1CCCCC1 12556550 KKKZPYRGGSTRPM-UHFFFAOYSA-N 495.577 4.445 0 40 JIAB Cc1nnc(SCC(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)n1-c1ccccc1 12645304 PDFPSQJPJWBEDM-UHFFFAOYSA-N 486.597 4.440 0 40 JIAB CC(=O)N1CCc2cc(NC(=O)COc3ccc(Br)cc3Br)ccc21 12853824 ZSDMHJRNIDKVOG-UHFFFAOYSA-N 468.145 4.138 0 40 JIAB COc1cccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)c1OC 12873900 SKMQWLXFINUXBD-RCRUUEGKSA-N 495.579 4.417 0 40 JIAB biogenic CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 12880912 IEAGEOACUCKACN-UHFFFAOYSA-N 455.580 4.019 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12984693 DZJHTVYSQXJCQJ-OAHLLOKOSA-N 458.761 4.400 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1ccccc1C 13024304 VHIINSHJYOXWQO-RUZDIDTESA-N 479.625 4.041 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccnc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 13030734 MWCIENJGHQDGGY-MHZLTWQESA-N 488.636 4.449 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCCc3cc(C)ccc32)sc(C(=O)N(CC)CC)c1C 13056263 ZIEIBEIKOPLXED-UHFFFAOYSA-N 471.623 4.415 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N2CCCCC2)cc1 13073291 SDUWTQOIJWANBQ-QFQXNSOFSA-N 499.677 4.073 0 40 JIAB Cc1cccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c12 13500322 DYZYWMBGQWJPTH-AHWVRZQESA-N 486.620 4.402 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2cccc(Cl)c2)n3C)cc1OC 13567501 CWFNGGIOEJCGCI-INIZCTEOSA-N 471.966 4.217 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 13673532 OTOPETPWTXKQJO-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN([C@H]1CCS(=O)(=O)C1)C3 13688249 TZKFGZGZYXZRHK-AWEZNQCLSA-N 499.894 4.471 0 40 JIAB biogenic O=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 15641317 FUTCAFSOCYYYQP-UHFFFAOYSA-N 483.981 4.318 0 40 JIAB CCCCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccc(S(N)(=O)=O)cc21 16678149 PCNXARRJYZTUIL-UHFFFAOYSA-N 461.653 4.361 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4cc(OC)cc(OC)c4)c3c2=O)cc1 16953793 NBQGLYOHQCMPNJ-UHFFFAOYSA-N 498.539 4.064 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccc(F)cc2)c2ccccc21 16973724 DQEVBORVKNMPBL-UHFFFAOYSA-N 452.507 4.402 0 40 JIAB COc1ccc([C@@H](CNC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)N2CCOCC2)cc1 18228035 RWOAGMHGORMMBN-ZYJGPIPZSA-N 476.708 4.187 0 40 JIAB Cc1cc(=O)oc2cc(OC[C@H](O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc12 19912362 MPVSTSWBKZIBTP-RUZDIDTESA-N 484.596 4.248 0 40 JIAB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1)(Nc1ncc(Cl)cc1Cl)C(F)(F)F 19944301 SCNOMIQGBPXJLC-OAHLLOKOSA-N 456.635 4.315 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(C)ccc1C 20009539 WDNXCVKEHTVHAS-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010499 ITKGTCZMHYKSOI-IBGZPJMESA-N 474.623 4.213 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccccc2F)cc1 22431505 ZDAQTJSJUHPNMF-UHFFFAOYSA-N 492.576 4.140 0 40 JIAB CCOC(=O)C1=C(CSc2nccn2-c2cc(C)ccc2C)NC(=O)N[C@H]1c1ccco1 22518731 UVMYOQFWWKHGCG-FQEVSTJZSA-N 452.536 4.046 0 40 JIAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22793398 KLTNWWQEUDIWHA-QGZVFWFLSA-N 474.586 4.259 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 24167062 SCHHSALGVHMWHP-UHFFFAOYSA-N 457.500 4.269 0 40 JIAB Cc1nn(Cn2ccc(C(=O)Nc3ccccc3C(=O)c3ccccc3)n2)c(C)c1Br 27973773 NJEWWAHIAJMHMH-UHFFFAOYSA-N 478.350 4.448 0 40 JIAB Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 29793693 WQMNRUNEJMAXKP-JOCHJYFZSA-N 469.589 4.460 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)o2)cc1OC 32604159 MJCJOFUOGZJBJK-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB CN(CCCNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1)c1ccccc1 32745215 CWXBCIRGKKHGHX-UHFFFAOYSA-N 461.591 4.321 0 40 JIAB C[C@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccccc1OC(F)F 32774487 DQIDMAACELQCKD-LBPRGKRZSA-N 457.462 4.242 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)N2CCCCC2)cc1 32908095 XBMGKWUEQBHJCN-QHCPKHFHSA-N 461.610 4.432 0 40 JIAB CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 32936918 MKKCURUKMXSWCJ-UHFFFAOYSA-N 476.439 4.402 0 40 JIAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)N1CCN(c2ccccc2F)CC1 33174829 RBQKYCPFBVKHGX-UHFFFAOYSA-N 471.989 4.322 0 40 JIAB Cc1oc(-c2cccc(Cl)c2)nc1Cn1nnc(C(=O)NCc2ccc(Cl)cc2)c1N 33291617 VIARGAGUVRSOBW-UHFFFAOYSA-N 457.321 4.109 0 40 JIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)ccc1O 33740126 REJHMWRCQZDIQV-ZOSUSCCZSA-N 455.551 4.317 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)o2)cc1C 36476262 OMGRJVGPNASIHJ-UHFFFAOYSA-N 480.996 4.327 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cc4cc(F)ccc4s3)CC2)cc1C 40135173 NAYPCJKJPXTUGT-UHFFFAOYSA-N 460.596 4.374 0 40 JIAB CCNC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3cc(C)ccc3C)c2)cc1 40150119 CYXOXSYLHWZIRC-UHFFFAOYSA-N 451.548 4.106 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)c3ccccc3n2)cc1OC 57297059 MKYDBQIMZVGEAP-UHFFFAOYSA-N 457.530 4.470 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 68768176 VLFPUADTZSKEQN-INIZCTEOSA-N 471.838 4.162 0 40 JIAB Cn1nc(C2CCN(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)n(-c2ccccc2)c1=O 77100646 JDXSGTFCCBFZQF-UHFFFAOYSA-N 493.917 4.061 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc2c1OCCO2 96114303 ZSZMOKPCYVEPRN-BWKNWUBXSA-N 471.465 4.104 0 40 JIAB biogenic O=C1CN(C(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)CCCC5)c2ccccc2N1 100392723 DSPSQOAPRMCQOZ-UHFFFAOYSA-N 490.614 4.173 0 40 JIAB COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C(c1ccc(Br)cc1)=NN2c1ccccc1 101362134 YQKJVHCYGUECQC-UNMCSNQZSA-N 476.330 4.240 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 103717816 DFYANWFBZZJADB-JOCHJYFZSA-N 485.584 4.440 0 40 JIAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2CC)cc1 108047382 UTTXEBJQJDBMQL-HNNXBMFYSA-N 454.552 4.429 0 40 JIAB CC(C)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222939081 ANOFVVNTUUXHJH-SFTDATJTSA-N 465.531 4.367 0 40 JIAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223200693 AHFVQSOWWHWRPN-FTJBHMTQSA-N 492.645 4.435 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223227971 MDLLVFIGIUZEJI-GOSISDBHSA-N 483.996 4.050 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)s1 224032468 MIYIAXJDJSNJOL-UHFFFAOYSA-N 462.622 4.257 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 224365196 NDZIQZAJFILOFR-UHFFFAOYSA-N 493.069 4.375 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)c1cccc(C(F)(F)F)c1 224715911 OAAKHKCUGPBKKI-UHFFFAOYSA-N 492.519 4.480 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 224762222 HWKQRUDMIVMPRY-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(I)c1 225021844 NXPXYXFCVZOOKQ-UHFFFAOYSA-N 471.298 4.177 0 40 JIAB COc1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1 225500092 CXIGPRZPCCCMQW-UIOOFZCWSA-N 483.597 4.492 0 40 JIAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225516507 HIXHWAGLUOBJQS-HXUWFJFHSA-N 496.633 4.093 0 40 JIAB CC[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1)c1ccc(S(C)(=O)=O)cc1 225588013 SRIFYHBDEPRAOA-JOCHJYFZSA-N 467.006 4.362 0 40 JIAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225754001 UAJFAJQTCUMAHT-INIZCTEOSA-N 484.599 4.168 0 40 JIAB C[C@H]1CCCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)C1 225793515 QAHKCQMSZVUHBH-KRWDZBQOSA-N 494.082 4.165 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3C[C@@H](C)C[C@@H](C)C3)cc(C(F)(F)F)n2)cc1 225932553 KCSQIHVBDMBVQH-OKILXGFUSA-N 453.534 4.473 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCN(C(=O)COc4ccc(C)cc4OC)C3)o2)c1 257242686 IDSBIDWHHWJBFF-FQEVSTJZSA-N 450.535 4.376 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1 260914406 GRAGZMNOIZJDGT-SXSPYAJSSA-N 463.559 4.280 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 408660753 VFMLKIIGWIJAPC-QGZVFWFLSA-N 473.367 4.109 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1 408662810 POXJTCRCNCBVEM-IZORYLLQSA-N 474.557 4.142 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)c3)C(=O)[C@H]21 408670807 YFXJTIGMSPNQQK-KIXAIZAISA-N 499.350 4.491 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1 408704654 QYPFFHFBRWKBQG-RUZDIDTESA-N 467.529 4.446 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 408923304 VQWDDNXSHFXOCP-LFYBBSHMSA-N 466.515 4.185 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 409330077 KEPFGJWVTCJGNU-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CN(C(=O)Cc2c(F)cccc2Cl)CCO1)N1CCCCC1 585284106 GZXQVXLADXZNND-SANMLTNESA-N 488.987 4.101 0 40 JIAB Cc1nnnn1-c1cc(NC(=O)N2CC3(CCCC3)c3cc4c(cc3[C@@H]2C)OCCO4)ccc1F 590148245 VKLJMENHEVSICO-HNNXBMFYSA-N 478.528 4.302 0 40 JIAB COc1ccc(C(=O)N2CC[C@H](Nc3ccccc3)C2)cc1S(=O)(=O)Nc1ccc(C)cc1 590510050 KEORTZHITWGLQX-QFIPXVFZSA-N 465.575 4.131 0 40 JIAB CN1CCCCCCCN(C(=O)c2cn(C)cn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643583537 ADGBOZJJLQENBD-VWNXMTODSA-N 452.599 4.289 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2c(F)c(F)c(F)c(F)c2F)n1-c1ccc(F)cc1)N(C)C 2625101 BNLBCNCQDVYHPX-SECBINFHSA-N 489.445 4.455 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2[C@H](C)N2CCCCC2)cc1 2649429 DSLWZJWUVNXZTA-KRWDZBQOSA-N 495.605 4.282 0 40 JIAB COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(C)cc2)C3=O)c(OC)c1 2716427 STYPUYHWINBZGH-UHFFFAOYSA-N 460.530 4.228 0 40 JIAB O=C(O)CCSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c4c(sc3nc12)CCC4 3425421 ZKEGBOLHMJWAQA-UHFFFAOYSA-N 484.530 4.040 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 3563503 MYLJCOZONTVCAD-UHFFFAOYSA-N 484.537 4.110 0 40 JIAB CO[C@@H]1O[C@@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5664978 QMEUMOLROUFAFX-HXNTURHMSA-N 490.508 4.054 0 40 JIAB CCOc1cc(NC(=S)NCCCN(CC)CC)c(OCC)cc1NC(=O)c1ccco1 6078260 DHDOVCZOQQDZAG-UHFFFAOYSA-N 462.616 4.348 0 40 JIAB O=C(CS(=O)(=O)c1nc(-c2ccccc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 6150567 URYIYAVECJAZTM-UHFFFAOYSA-N 479.489 4.024 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6301738 ZCTBLTHOKBXNOG-GKVSMKOHSA-N 472.593 4.010 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CSc1nc(Cc2ccccc2)nc2c1cnn2-c1ccccc1 6552273 MKTXNGGQECHBKP-UHFFFAOYSA-N 483.601 4.487 0 40 JIAB CCS(=O)(=O)c1cccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)c1 8601651 FKZAMSXJSNIZSB-UHFFFAOYSA-N 464.012 4.014 0 40 JIAB aggregator Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1ncc(C(F)(F)F)cc1Cl 8693971 ZULZBFVPBBNGDE-UHFFFAOYSA-N 467.922 4.043 0 40 JIAB CCC(C)(C)c1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9199204 XWPRZWZWHFWXAK-CQSZACIVSA-N 460.003 4.390 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(I)cc1)c1nc2ccccc2[nH]1 9224112 ZKBBBZQEHHIURU-MRXNPFEDSA-N 451.333 4.392 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2cccc(Br)c2)N1C[C@@H]1CCCO1 9408897 YVKFBPXSAREMDD-YCRPNKLZSA-N 454.324 4.269 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 9424118 SECNQZQWINOEMC-MRXNPFEDSA-N 462.782 4.242 0 40 JIAB CC(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9424555 ZNKWFTDFKJTCSK-FQEVSTJZSA-N 480.424 4.167 0 40 JIAB CC[C@H](C)c1ccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3ccc(Cl)cc3c2=O)cc1 9442715 BYPHLEZZNYETAM-STQMWFEESA-N 458.971 4.228 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1 9459768 ROKUWYYSYYMAFG-FQEVSTJZSA-N 450.000 4.232 0 40 JIAB COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2c(OC)ccc3ccccc23)c1 9580574 QGEDWZFYBRRXEC-QHCPKHFHSA-N 463.559 4.297 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1 9634688 RMRGODZQCNDBNS-UHFFFAOYSA-N 473.478 4.469 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1c(C)cc(C)[nH]c1=O 9690343 QGVVJFGETNEKEG-OAHLLOKOSA-N 468.531 4.081 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(CSc3nnnn3-c3ccccc3OC)[nH]c(=O)c12 9742032 MDOQSZWEWGTPDZ-LBPRGKRZSA-N 456.597 4.158 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)c2cc(Br)ccc2Cl)cc1OCC 9963112 PRZFMGOWGHBINZ-UHFFFAOYSA-N 484.774 4.416 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1 10022100 NRKUSRFRAONFEU-UHFFFAOYSA-N 461.470 4.035 0 40 JIAB CCn1c(/C(Cl)=C/c2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12551895 CKFMFJWZVXJOEV-WJDWOHSUSA-N 467.925 4.092 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)cc1 12603012 VJHMBAMUAGVARE-INIZCTEOSA-N 466.588 4.101 0 40 JIAB C[C@@H](NC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1Cl 12756792 PVXKTGGQTABMRI-OAHLLOKOSA-N 468.907 4.386 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)N2CCCC2)c1 12773134 QGIXOLRKUIKOQO-PKTZIBPZSA-N 458.002 4.056 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@H]2CCCO2)c(Cl)c1 12910517 JCRXKSGEYMJWDS-QGZVFWFLSA-N 464.035 4.386 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NOCc3ccccc3)[C@@H]2c2ccccc2OC)cc1 12952740 BIDKAPLOKDATHN-BVAGGSTKSA-N 460.530 4.436 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1 12971984 UUAYUSINEZVJCM-OAQYLSRUSA-N 495.576 4.318 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)s1 12975735 QVCUTYRKRHJUIX-UHFFFAOYSA-N 453.608 4.129 0 40 JIAB CCOc1ccc([C@H](CNC(=O)c2ccc3c4c(cccc24)CC3)N2CCOCC2)cc1OC 12999061 YUUJLCMMRXKLMJ-DEOSSOPVSA-N 460.574 4.149 0 40 JIAB Cc1nc2cc(F)ccc2cc1C(=O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13011132 WHGHTECBDNERSO-UHFFFAOYSA-N 482.364 4.136 0 40 JIAB O=C(Nc1nccs1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13139174 KMSHMRJVPGJGIR-UHFFFAOYSA-N 468.025 4.219 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500395 CHIRTEZAYLFDMO-AHWVRZQESA-N 486.620 4.250 0 40 JIAB COc1ccc([C@]2(c3ccc(OC(C)=O)cc3OC(C)=O)C[C@@H](c3ccccc3)NC(=S)N2)cc1 13572638 AGUXLENKMNJEQJ-IGKIAQTJSA-N 490.581 4.399 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1C 13669447 KJRBCSAMTHGKFG-UHFFFAOYSA-N 458.580 4.153 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)nc2n3CCN(C3CCCC3)C2)cc(OC)c1OC 13727663 GRYWKSCVAZATCC-UHFFFAOYSA-N 450.539 4.073 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccccc1F 14093859 QSWKBQPKDLQRGS-UHFFFAOYSA-N 453.543 4.024 0 40 JIAB COc1ccc(C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]23C(=O)Nc2ccccc23)cc1 14671959 JENNXDXFJGCJBM-MHZLTWQESA-N 453.498 4.079 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cc(Cl)ccc3OC)co2)s1 16047784 BLILRKJWKYDEHM-UHFFFAOYSA-N 481.939 4.013 0 40 JIAB O=Cc1ccc(OCc2ccc(I)cc2)c(I)c1 16401830 KVTKGWFSOWOXCA-UHFFFAOYSA-N 464.040 4.287 0 40 JIAB O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O)N1CCN(c2ccccn2)CC1 16637030 YDOXRTHBRFEDGL-UHFFFAOYSA-N 481.339 4.151 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2Br)nc2c(-c3ccccc3)c[nH]c2c1=O 16840860 GNDJQBQEVJOADZ-UHFFFAOYSA-N 469.364 4.422 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](CC(C)C)c2ccccc2)cc1I 19931958 VHDJGWRWONXAMY-QGZVFWFLSA-N 459.349 4.366 0 40 JIAB COc1cc([C@@H]2C3=C(COC3=O)Nc3nn(-c4ccccc4)cc32)cc(Br)c1OC 20086848 XASUOZZVINAFPI-SFHVURJKSA-N 468.307 4.020 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)ccc1Cl 20453667 XTCYXAIQEIXXGK-UHFFFAOYSA-N 494.997 4.198 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc(Cl)cc1 20458946 KRUHLRRIJYRVJW-UHFFFAOYSA-N 455.001 4.005 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1 20480942 OHFBTCRIUYHARG-GOTSBHOMSA-N 470.978 4.081 0 40 JIAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 23119083 OBNAKOJNFHXKKP-QFIPXVFZSA-N 493.537 4.122 0 40 JIAB C[C@@H](Sc1ncc2ccccn12)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 26372011 HUYQMKAGLUEVPQ-OAHLLOKOSA-N 479.027 4.282 0 40 JIAB O=C(N[C@@H](CC(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1)c1ccccc1Cl 26526172 QLMYALLOZQTNGE-QFIPXVFZSA-N 463.965 4.256 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640797 NMGOFDHPTNMNAI-FUHWJXTLSA-N 487.430 4.286 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 32998230 CDTZXMGTSQMRII-UHFFFAOYSA-N 469.563 4.297 0 40 JIAB COc1cc(OC)cc(-c2noc(-c3cn(C)c4cc(N5CCCCC5)c(F)cc4c3=O)n2)c1 33255936 YOQMZGKOUKBJPB-UHFFFAOYSA-N 464.497 4.402 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 35374692 MJBFFHCYSNXBKC-RPWDQDSNSA-N 476.747 4.078 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)s1 37162995 WQJKNIDNUGIAAI-HXUWFJFHSA-N 473.645 4.231 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)NC[C@H](c3cccs3)S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1 38564067 VLELIMGOYYAOAS-AUSIDOKSSA-N 482.627 4.049 0 40 JIAB CC(C)Oc1ccc(NS(=O)(=O)CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 40152803 FNDKYZLRIMFFSU-XMMPIXPASA-N 452.576 4.316 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1 57327860 HWGBASBMQPSTCN-UHFFFAOYSA-N 452.923 4.356 0 40 JIAB COc1ccc2nc(NC(=O)c3cc(=O)c(OCc4ccc(Cl)cc4)cn3C)sc2c1 61721280 JDCBKCTVBDLXGQ-UHFFFAOYSA-N 455.923 4.488 0 40 JIAB CCc1cccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 64164489 MERVUSSRRGAVCO-GCDSYTDFSA-N 477.564 4.264 0 40 JIAB biogenic CSc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)cc1 64948517 JWYPHJRBAJYHGO-UHFFFAOYSA-N 471.560 4.201 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 64986010 PPDZBOFUBYABIQ-HSZRJFAPSA-N 470.978 4.230 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccnc2N2CCN(c3cc(C)ccc3C)CC2)cc1 67244844 TZQRPOREYXLGNQ-UHFFFAOYSA-N 466.607 4.225 0 40 JIAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(Br)cc4F)c3)n2)c1 67289481 KJXMCTNRSSMDLW-UHFFFAOYSA-N 483.297 4.414 0 40 JIAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc2c(c1)OCCO2 67292324 QOSMLKFJXWXUIV-PIHGLKBESA-N 485.334 4.108 0 40 JIAB O=c1cc(C(F)(F)F)c2ccc(OS(=O)(=O)c3cc(Br)cnc3Cl)cc2o1 69644114 GFAUQEDUKIHQMD-UHFFFAOYSA-N 484.633 4.390 0 40 JIAB Cc1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 95546737 WKOGFZOBXXJLEK-NDENLUEZSA-N 452.873 4.110 0 40 JIAB COc1ccc2c(c1)c(CC(=O)N[C@H](C)[C@H](C)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 97552127 LCPAAWPEKOOLDI-MSOLQXFVSA-N 498.023 4.068 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 100765306 MYGUIHMKFFPJNA-OYRHEFFESA-N 477.557 4.387 0 40 JIAB O=C1[C@H]2Sc3[nH]c(=O)sc3C3(CCCCC3)[C@H]2C(=O)N1c1ccc(Br)cc1 100972405 ZEKDHHIEDOPPFU-OLZOCXBDSA-N 465.394 4.065 0 40 JIAB Cc1cccc(-c2cc(NC(=O)CCN3C(=O)[C@H]4CCCC[C@H]4C3=O)n(Cc3ccccc3)n2)c1 102952759 PAKIPAPYINVIEW-ZRZAMGCNSA-N 470.573 4.411 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(Cl)cc2)cc1 223155030 SLDRAUCHGPUXMW-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1 224728112 PUSBQRSXLWSGAZ-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 224913101 RMDULPPUMNIBPN-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1NC(C)=O 225327735 VTRHJGPOWFTAPE-UIOOFZCWSA-N 498.612 4.471 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCc2cc(Br)ccc21 225997752 SJYSWISULFBSFU-UHFFFAOYSA-N 477.424 4.362 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257281437 OPELFYMHWSXIEU-ZAGABRQDSA-N 474.598 4.074 0 40 JIAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccc(-c3cnn(C)c3)nc2)C1 257314554 UXLLUCJSINNCHH-LJQANCHMSA-N 470.533 4.093 0 40 JIAB O=C(Nc1cccnc1)c1ccc2c(c1)[C@@H](C1CCN(C(=O)c3cccc(F)c3)CC1)C(=O)N2 306141871 WIUGZCJOMXACFB-HSZRJFAPSA-N 458.493 4.061 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 408545919 BMNSQEPYFMWWJR-UHFFFAOYSA-N 467.827 4.321 0 40 JIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 408636443 YHUPPJXUHLJBFW-UHFFFAOYSA-N 494.314 4.030 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408656792 JEPZRSSOAOKSED-OALUTQOASA-N 497.345 4.009 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@@H]3C2=O)c1 408665875 QTGWDQVAXHBRLS-OZTAZYLFSA-N 486.568 4.309 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 408696009 YRIWWOFXNPUDIK-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCc1c(C)nc2s/c(=C\c3c(C)n(Cc4ccccc4)c4c(C)cccc34)c(=O)n2c1=O 409039822 WWVMXVMKTPPTNT-UCQKPKSFSA-N 455.583 4.155 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409057606 HOQAOZVNXLZYFQ-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 409059322 MJTUVIVRHHCUGR-UHFFFAOYSA-N 482.602 4.459 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)c1 409126705 FOQGFFBPZOJRIS-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1ccc(Br)cc1 409393155 VREBHOOVLMSIPI-UHFFFAOYSA-N 489.391 4.254 0 40 JIAB C[C@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 409412723 ZNHAGHINUJEMOK-CQSZACIVSA-N 461.436 4.198 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC)c(OC)c1OC 684370 IPPOVBZBZUHJJD-QFIPXVFZSA-N 468.535 4.121 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1OC 921562 PWEPPKXINNRDMQ-AREMUKBSSA-N 488.588 4.326 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)N3CCCCC3)n2Cc2ccccc2)c1 929035 MMZLBNQHNNWZRS-UHFFFAOYSA-N 452.580 4.019 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 993295 QDVQJGVHDBYLOV-OAHLLOKOSA-N 478.328 4.338 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2cccs2)cc1 1077794 WYGZUPSBQGYRCC-FQEVSTJZSA-N 469.563 4.427 0 40 JIAB O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)NC1CCCCC1 2461071 MDCVZCISHPOHMR-UHFFFAOYSA-N 464.540 4.448 0 40 JIAB COc1ccccc1CNC(=O)COc1ncnc2scc(-c3ccc(OC)c(OC)c3)c12 2643345 KMZOQGHYRCCDLT-UHFFFAOYSA-N 465.531 4.079 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)cc1 2646338 VTRFWBUZPNZBKX-FQEVSTJZSA-N 484.618 4.454 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O 2646695 BSXLNDIQXAULJL-AREMUKBSSA-N 491.569 4.306 0 40 JIAB CC[C@H](c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1)N(C)C 2657573 LARHGQZBOYADQN-QGZVFWFLSA-N 463.529 4.487 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccccc3O)n2-c2ccccc2)n1 6194631 DKVLHYJYYSBYTC-UHFFFAOYSA-N 478.603 4.403 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3C2)cc1 8839994 QPRXNKTWTOYNGI-UHFFFAOYSA-N 483.036 4.258 0 40 JIAB CC(C)[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccc2c(c1)OCCCO2 8881151 GLYDACRMUKQJMM-AREMUKBSSA-N 465.594 4.012 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(C)cc4)cc3)CC2)c1 8903348 JLVLOKRKZVVLMN-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 8924078 TVTJTZFMMNJAMN-XXBNENTESA-N 471.509 4.241 0 40 JIAB Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(C2CCCC2)c1C 9219520 VYRUHJYINLSLRW-UHFFFAOYSA-N 462.641 4.130 0 40 JIAB Cc1ccc(C)c(Sc2ccc(NC(=O)COC(=O)c3n[nH]c(=O)c4ccccc34)cc2)c1 9253952 DYOHJKNFYTVTPD-UHFFFAOYSA-N 459.527 4.487 0 40 JIAB O=C(CSc1nnc(COc2ccccc2)n1-c1ccccc1)Nc1nnc(C2CC2)s1 9265207 PQJSIVSPNCMFLU-UHFFFAOYSA-N 464.576 4.306 0 40 JIAB Cc1ccc(-c2sc(-c3ccccc3)nc2CC(=O)N2CCN(c3ncccn3)CC2)cc1 9464983 KBQCWRDBVXIHKO-UHFFFAOYSA-N 455.587 4.467 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1S(=O)(=O)N1CCOCC1 9491235 WDTZCJKDAONXKZ-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB O=C(CN1C(=O)NC2(CCCC2)C1=O)OCCCC(c1ccc(F)cc1)c1ccc(F)cc1 9713927 KVMZKTUCWGMGRN-UHFFFAOYSA-N 456.489 4.285 0 40 JIAB COc1cc(C(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 9730469 ZCHKPKUJIYZRDT-INIZCTEOSA-N 488.993 4.408 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 9764618 DGFBPOXHZIXCOR-UHFFFAOYSA-N 450.545 4.498 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(Oc2ccccc2)cc1 9792420 MTZFDXONVIPODM-UHFFFAOYSA-N 469.588 4.389 0 40 JIAB O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(Cl)cc1 9883007 YUPVGJRRZAWJGR-UHFFFAOYSA-N 489.899 4.186 0 40 JIAB Cc1ccc(NC(=O)c2sc3nc(CSc4nnnn4C(C)C)[nH]c(=O)c3c2C)c(C)c1 9949685 IAVKBTSLAIZJDY-UHFFFAOYSA-N 469.596 4.022 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)c(=O)c23)cc1C 9995982 NSMZFWBZDZYAPN-UHFFFAOYSA-N 460.559 4.189 0 40 JIAB CCOc1ccc(N2CCCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 10102066 XAKGXMRPASSITD-UHFFFAOYSA-N 495.583 4.429 0 40 JIAB Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCCCC(N)=O)cc1C 10606286 VLANBIFUPJMTOD-UHFFFAOYSA-N 451.592 4.342 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)cc1 11649858 MMHXIIPICUMMEX-UHFFFAOYSA-N 452.305 4.301 0 40 JIAB O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc(C(F)(F)F)cc1 12602404 KMKFFZIYKPJAJJ-ODGPQVTHSA-N 457.540 4.204 0 40 JIAB biogenic,in-vitro Cc1ccccc1-c1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)s1 12638966 NBOMZZQMGFTMAV-UHFFFAOYSA-N 477.011 4.206 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12661836 GVSPHTZHTXDFIQ-XOBRGWDASA-N 498.841 4.175 0 40 JIAB biogenic COc1ccc([C@@H](CNC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)N2CCCCC2)cc1 12687066 JUDAUVJXJJZPCF-HSZRJFAPSA-N 466.578 4.163 0 40 JIAB COCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O 12710829 JSMRBUPFYVGXCH-UHFFFAOYSA-N 471.526 4.471 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2sc(C)c(C)c2c1=O 12710846 IYJRCTJVVUNELL-UHFFFAOYSA-N 471.526 4.471 0 40 JIAB COc1ccccc1[C@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCC1 12770445 YFRVTCNTHQBLCT-QHCPKHFHSA-N 470.013 4.154 0 40 JIAB Cc1ccc(-c2nnc(CCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)o2)cc1 12877642 JIDKJHBSRUUIRF-UHFFFAOYSA-N 476.558 4.441 0 40 JIAB Cc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n1C1CCCCC1 13115694 KHZRQBVUBOBCOD-UHFFFAOYSA-N 498.074 4.260 0 40 JIAB C[C@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)CS2 13148515 RDQPKOOHFNVMKA-UWJYYQICSA-N 463.481 4.350 0 40 JIAB COc1cccc(C(=O)Nc2ccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)c1 13368246 XYAOGFYMBSQNMV-UHFFFAOYSA-N 464.547 4.189 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495002 LLKUXIIFVDUPNR-ZCYQVOJMSA-N 490.583 4.295 0 40 JIAB Fc1ccccc1[C@H](c1nnnn1C1CCCC1)N1CCN(c2nc3ccccc3s2)CC1 13503942 YBXDLEVEWJZQPK-JOCHJYFZSA-N 463.586 4.449 0 40 JIAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13679473 DZFQYULRAHGZEP-SFHVURJKSA-N 485.433 4.202 0 40 JIAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1ccc2ccccc2c1 15019811 VMJFQBFQCUPEIG-UHFFFAOYSA-N 495.630 4.148 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 15999003 ZJOISBMKYHNDBR-QUMGSSFMSA-N 492.531 4.262 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1c(F)cccc1Cl 16047834 BNBAXRZQTAAWST-UHFFFAOYSA-N 481.914 4.144 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)c(OC)c1 16635151 WQBQUVOBQLWMQV-AWEZNQCLSA-N 452.960 4.030 0 40 JIAB O=C1CCCCCN1Cc1nnc(SCc2cc(-c3ccco3)on2)n1-c1cccnc1 19317449 CKJPOZZQLDTHKH-UHFFFAOYSA-N 450.524 4.105 0 40 JIAB O=C1CCCc2nc3nc(N4CCOCC4)[nH]c(=O)c3c(-c3cccc(Oc4ccccc4)c3)c21 19820068 ZWACWZAVCVFAFR-UHFFFAOYSA-N 468.513 4.133 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc3ccccc23)cc1OC 20005331 CPGFRETZHFLVKH-XMMPIXPASA-N 490.581 4.385 0 40 JIAB Cc1ccccc1-c1noc(-c2ccccc2OCC(=O)N2CCN(c3ccccc3)CC2)n1 21524734 MDSNTEPHJRQUHN-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCOCC3)cc21 21528072 CKQWFFSGIHFKNH-UHFFFAOYSA-N 472.582 4.227 0 40 JIAB O=S(=O)(NC1CCCCC1)c1ccc(CCNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 22227812 RJCXCFVMMOLXHI-UHFFFAOYSA-N 491.462 4.125 0 40 JIAB CN(Cc1ccccc1)C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 22274351 QNWSGRAMPPXEDE-UHFFFAOYSA-N 473.392 4.303 0 40 JIAB O=C(c1cc(Cl)c2c(c1)OCO2)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24920137 RXYNCEDTEJCPJA-UHFFFAOYSA-N 459.930 4.289 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4ccco4)cc3c2)cc1OC 28208912 HPAFILHHSDLPRW-UHFFFAOYSA-N 486.571 4.267 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2NC1=O 32497960 AEZADPCKZOPWAY-ZDUSSCGKSA-N 471.535 4.312 0 40 JIAB O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl 33434152 IQQMSOSEYDFLOT-CLCOLTQESA-N 497.791 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCC2)cc1Cl 34705766 QWYWYGITIOYLII-UHFFFAOYSA-N 465.015 4.031 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)C2CCCCC2)cc1Cl 35144122 OHMZNXLIBDYAAB-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB CC(C)(C)c1ccc(C2=NC3(CCN(CC(=O)Nc4ccc(Br)cc4)CC3)NC2=O)cc1 35430761 SFXZGWYMDKYSNC-UHFFFAOYSA-N 497.437 4.096 0 40 JIAB CCN1C(=O)[C@@]2(c3cc(Cl)ccc31)[C@H](C(=O)Nc1cc(OC)ccc1OC)C[C@H]1CCCN12 40287621 MEJAFJGVDROWMR-IYJATWDHSA-N 469.969 4.042 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)CC1 40717916 FNYONWRAEJWXIT-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1Br 58924768 PHJKFQZIIIADGA-UHFFFAOYSA-N 450.807 4.323 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3cc(Cl)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 67205244 OFQHEVSFEGJCLX-RUZDIDTESA-N 497.039 4.204 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1 67209339 FRDPIWUOAHEMRN-UHFFFAOYSA-N 464.572 4.445 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2ccsc2c1=O 67216371 HRQFSTGBPISFKH-UHFFFAOYSA-N 480.571 4.145 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1 89927486 RNYSHYIUMRVXSU-AWHXWDPHSA-N 456.564 4.046 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCC1(c2cccc(F)c2)CCOCC1)c1ccccc1 95369459 WTBVXUSJNBEWCX-RUZDIDTESA-N 460.549 4.031 0 40 JIAB COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c4c(c3)OCCO4)c3ccccc3C2=O)cc1 96669587 HTZPZHPOBUUSSY-LPYMAVHISA-N 457.482 4.198 0 40 JIAB O=C(COC(=O)C1CCC(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 101012777 GCBVSFUWLHVUAY-CPMSEVSWSA-N 478.372 4.309 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 101164893 GPBHBBCUDLMNOY-FQEVSTJZSA-N 455.559 4.121 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101203664 ANRGEERIOCQUEH-GPXNEJASSA-N 494.931 4.417 0 40 JIAB O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)CC1)c1ccc(Cl)cc1Cl 102080379 GCBVSFUWLHVUAY-PRHGIARDSA-N 478.372 4.309 0 40 JIAB COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 102724630 ZWXHENJJFBRMMR-RJGXRXQPSA-N 464.905 4.408 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3O)[C@H]42)cc1 105685219 KNMXIGAYTQZILS-KMUMGPNASA-N 490.606 4.128 0 40 JIAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 108054439 DGPQUZPMZLAUDP-UHFFFAOYSA-N 468.575 4.096 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1C 223430714 XSFLFLHWSPZVEH-NRFANRHFSA-N 494.613 4.456 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2cc(C)cc(C)c2)cc1 223553030 HWUIKZXOWNKBTJ-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224011551 LUEUQOYMKIVRPL-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3ccc(C(C)C)cc3)s2)cc1 224644894 WHNHXMQFUQSXJS-UHFFFAOYSA-N 458.609 4.133 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3CN3CCCC3)c2)CC1 224778158 SRLOCHDCSYVLCL-UHFFFAOYSA-N 490.069 4.286 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2c(Cl)cccc2Cl)S(C)(=O)=O)c1 224928005 GATVUJQKDTYHTA-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225166381 BBWYFGLXRWUGHH-ROUUACIJSA-N 458.986 4.376 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1Cl 225471390 GHZVOVIFAMDLNW-CQSZACIVSA-N 469.832 4.499 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1 225512388 JIJDSIRNIBQSDU-LOSJGSFVSA-N 497.580 4.182 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 225685120 OTHAWELKHJPORW-HJPURHCSSA-N 486.977 4.182 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225709782 IDKXRLDGZOSLEO-SFHVURJKSA-N 461.400 4.326 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCOC3CCCCC3)ccc2n1Cc1ccccc1 225749665 VCSSIILKFUVSMB-UHFFFAOYSA-N 460.621 4.129 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225762205 REYRVVJSUTTZEP-QGZVFWFLSA-N 465.000 4.350 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c(Cl)c1 226080979 SEGJAYLXRCXKCN-UHFFFAOYSA-N 489.819 4.425 0 40 JIAB O=c1c(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)sc2nc(-c3ccc(F)cc3)nn12 254855060 CWOWDUWOODZJNF-UHFFFAOYSA-N 465.513 4.358 0 40 JIAB CCc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)on1 257222636 DUDJCHRHPAVUSF-URXFXBBRSA-N 461.562 4.195 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4cccnc34)C2)cn1 257225039 FEODZKZYAODSLH-FQEVSTJZSA-N 454.530 4.457 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)c1cc(F)ccc1Oc1ccccc1 257227489 FPNYTHWQAADCOR-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCC(=O)N3)C2)cc1 257242879 IEOVTXCUXXDSFP-WNCULLNHSA-N 474.536 4.251 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)CN(C)Cc3ccccc3F)C2)o1 257249144 JGZSXBSTUHGWMI-NRFANRHFSA-N 451.542 4.251 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)COc3ccccc3)CC2)C[C@@H]1Cc1ccc(F)cc1 257331561 XTJAIFRCDTVBHR-QHCPKHFHSA-N 452.570 4.313 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3cc(OC)ccc3OC)cc2)cc1 260764571 KDSIJMBADBSNGZ-QGZVFWFLSA-N 484.574 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc4ccccc4c3)Oc3ccccc32)cc1 260826486 BPKFWPWZGJYXQF-AREMUKBSSA-N 472.566 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H]3CC(C)(C)Oc4cc(C)ccc43)C2)cc1 260907949 UUOPGZUCZZRXHI-SIKLNZKXSA-N 456.608 4.123 0 40 JIAB COc1ccccc1/C=C/C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408563478 NGFYYGTZLIHKBS-FYWRMAATSA-N 460.530 4.337 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)cc1 408582511 CUSFUJXJXWYSSI-UHFFFAOYSA-N 488.606 4.082 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)c(OC)c1 408628541 YQHLRZMXODHNNO-UHFFFAOYSA-N 460.596 4.128 0 40 JIAB CCn1c(S/C(=C\c2ccc(OC)cc2OC)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408634679 WKBHZQARCNIMKP-JAIQZWGSSA-N 471.535 4.217 0 40 JIAB Cc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408640141 HXEPZQDQMBUUDF-NRFANRHFSA-N 456.498 4.026 0 40 JIAB COc1ccccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3OC)cc2)C1 408652735 CRRGTMGCKFWOFM-SFHVURJKSA-N 490.512 4.031 0 40 JIAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 408657152 GISWVIZYHSTJBJ-UHFFFAOYSA-N 494.466 4.419 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408657193 GRBCDVGDZZZNOT-VHKYSDTDSA-N 468.937 4.370 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)c2)ccc1Br 408659748 MVLDHDPONBHEHZ-RTBURBONSA-N 497.345 4.009 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2cccc(OCc3ccccc3)c2)cc1 408704990 WRRDVZPBJIKJQR-VWLOTQADSA-N 467.529 4.446 0 40 JIAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409143825 ILQMLKZEKKAYMB-PXLXIMEGSA-N 465.575 4.322 0 40 JIAB CCCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OCC(C)C)C1=O 409213105 SIGLJKCZAJPTSG-CXUHLZMHSA-N 456.358 4.473 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(Cl)cc2)cc1 409312658 NGQKBUZOUSEVHY-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 409390922 MFNFHYXIJUKGJU-UHFFFAOYSA-N 466.603 4.290 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409392710 TUQHTQCOLLARDA-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB C[C@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)NC1CCCCCCC1 526052642 LHVFDWAQCOGREY-INIZCTEOSA-N 455.430 4.443 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCCC(=O)O)ccc21 2037940790 SRCBJZHFKXXRTB-UHFFFAOYSA-N 459.631 4.446 0 40 JIAB Cc1ncsc1CN1CCCCOC[C@H](Cc2ccccc2)NC(=O)c2ccccc2OCC1 2037989144 XCDXOSREIDOZLZ-QHCPKHFHSA-N 479.646 4.484 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)ccc1Br 634677 VDYOMNRUROKLLY-KRWDZBQOSA-N 457.777 4.203 0 40 JIAB Cc1c(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)c(=O)n(-c2ccccc2)n1C 1017574 VCKMSZOYYDYYAB-AWEZNQCLSA-N 479.631 4.345 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccc(OC)c(OC)c3)C(=O)c3cccnc3)cc2c1 1366995 ODUJWKQKJICUEV-UHFFFAOYSA-N 487.556 4.224 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1)N1CCc2ccccc2C1 2642847 IHOPLQQBBUPKRD-FQEVSTJZSA-N 473.602 4.282 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nnc(COc2ccccc2F)n1-c1ccccc1 3298064 HREBWNTYUPSUEU-UHFFFAOYSA-N 474.517 4.374 0 40 JIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 5944733 KODGKECQFHOCGB-UHFFFAOYSA-N 459.527 4.401 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)c(F)c2)c2ccccc21)Nc1ccccc1F 8595655 DCJWWRCCVAIZQJ-XMMPIXPASA-N 483.471 4.022 0 40 JIAB C[C@H](c1nnc(SCC(=O)NCc2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 8746867 OFRFJUNHHBNZLE-GOSISDBHSA-N 453.587 4.362 0 40 JIAB Cc1cc(C(=O)COC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)c(C)n1C1CC1 8756204 OZOINCQXXCMCEX-HMAPJEAMSA-N 457.490 4.111 0 40 JIAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN([C@@H](C)CC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789267 GDHKBOZSAUODSU-HPORLSDASA-N 475.589 4.405 0 40 JIAB biogenic CCc1ccc2oc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8917658 OHWSWVASYSSUAZ-NRFANRHFSA-N 481.614 4.482 0 40 JIAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)o1 8980667 KYHWSLUBKVGFLY-AWEZNQCLSA-N 456.499 4.206 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1 9209042 JTYVGNICVMWHOZ-DEOSSOPVSA-N 497.642 4.191 0 40 JIAB O=C(CSC1=NN/C(=C2\C=Nc3ccccc32)N1C1CC1)Nc1ccccc1N1CCCC1 9338609 XGFUCUWSSDQPFV-CLCOLTQESA-N 458.591 4.382 0 40 JIAB COc1cccc(-n2c(SCc3cn4cccnc4n3)nc3sc4c(c3c2=O)CCC4)c1 9403804 NPBGBKFKSPJJRN-UHFFFAOYSA-N 461.572 4.280 0 40 JIAB CCOc1ccc(N[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 9491534 NHGCSYUSNJPPRB-MRXNPFEDSA-N 466.003 4.352 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9606589 DAJTTWVJQKSWBT-MRXNPFEDSA-N 488.573 4.226 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccco1 9671871 MQHNHGGVDLWLOL-WZJJSRHISA-N 481.662 4.489 0 40 JIAB O=C(CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1c(-c2ccccc2)[nH]c2ccccc12 9726454 KBXMJJYYCHNSJH-OAHLLOKOSA-N 467.572 4.170 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9789683 JSBFWITVSPFLDR-VWLOTQADSA-N 495.645 4.177 0 40 JIAB CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cc1 9884517 ZIPHMCMQFGKZGE-UHFFFAOYSA-N 477.513 4.280 0 40 JIAB COCC(=O)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 9948695 IHXCVJJLYKVHMG-UHFFFAOYSA-N 456.280 4.374 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)N3CCN(c4ncccn4)CC3)nc2-c2ccc(C)cc2)cc1 9952575 YPLOCPVVLITWHY-UHFFFAOYSA-N 497.628 4.053 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c(C)c1 10446494 UZIQXZLREVVYDX-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB C[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2n1C(F)F 10639200 UGMRCZWIIAQEFY-INIZCTEOSA-N 476.549 4.140 0 40 JIAB COc1cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 11041239 DUODNZUCWNBJGL-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)CC1 12140080 CCCQPBGHETYKRS-UHFFFAOYSA-N 485.587 4.212 0 40 JIAB CC(=O)Oc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)c1 12364662 MPIRNFTZXJFCRV-UHFFFAOYSA-N 451.335 4.445 0 40 JIAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3ccc(Br)c(C)c3)cnc12 12415020 XRQAYABLBYDZOP-UHFFFAOYSA-N 457.353 4.333 0 40 JIAB Cc1oc2cc(Oc3ccc(S(=O)(=O)N4CCOCC4)cn3)ccc2c(=O)c1Oc1ccccc1 12543690 RTISRVNOORRQTJ-UHFFFAOYSA-N 494.525 4.102 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nc1 12633444 MCMAJVHJHDHZDX-UHFFFAOYSA-N 463.547 4.068 0 40 JIAB Cc1ccc([C@H](NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c2cccs2)cc1 12637602 UZKNQHHRULGQKX-QHCPKHFHSA-N 487.672 4.234 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 12697893 PHDIQAXCZDJQOP-UHFFFAOYSA-N 483.977 4.310 0 40 JIAB CN(C(=O)CSc1nnc(NC[C@@H]2CCCO2)s1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12792834 REQAOWQXJZNCJQ-OYHNWAKOSA-N 495.070 4.372 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)c1cccc(Cl)c1 12925407 LBTGAHRHEWWQIX-IBGZPJMESA-N 475.976 4.293 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCCc2ccccc21 13120535 YTRYGYGUTFPCQL-UHFFFAOYSA-N 471.604 4.074 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498592 ZTGKCRAGRXCLQT-DEOSSOPVSA-N 478.572 4.008 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 13568811 CHCOHVFFIMFVOG-UHFFFAOYSA-N 458.527 4.467 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 13647872 PNBLHNHNGFPQMB-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cn1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccc(Br)cc4)nnc12)CCCC3 13756532 RBPVBHQSVCTWTN-UHFFFAOYSA-N 489.420 4.259 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1S(=O)(=O)N1CCCCCC1 13855782 GNKKJQJWTRQYJE-UHFFFAOYSA-N 469.607 4.048 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCSc3c(F)cccc32)cc1S(=O)(=O)N1CCCCCC1 14242100 LVODMDUWACWLGG-LJQANCHMSA-N 478.611 4.366 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1 14998216 SBYJFLGHRKKYLN-HNNXBMFYSA-N 491.635 4.189 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 15477318 OFJFWSXABVHYCA-JOCHJYFZSA-N 483.590 4.046 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)c2ccccc2)o1 15641372 QKLSAAXTLXRVKZ-UHFFFAOYSA-N 455.923 4.404 0 40 JIAB COc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)cc1 16185251 DGVUPZDKJNGJEG-MOSHPQCFSA-N 499.928 4.469 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCCC(C)C 16752314 PCFVJZMPTYXQJR-QHCPKHFHSA-N 451.519 4.154 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@H](c1ccccc1F)C(C(=O)Nc1cccnc1)=C(C)N2 17243732 AWHNZZVTCFMGAI-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@@H](c1ccccc1F)C(C(=O)Nc1cccnc1)=C(C)N2 17243736 AWHNZZVTCFMGAI-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)o2)c(C)n1-c1nccs1 17659057 NRCNBZKBUNXMJQ-SFHVURJKSA-N 454.533 4.421 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 19868119 GKMSGTBJPCJDIY-UHFFFAOYSA-N 493.025 4.477 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1C 20484957 QKWBCXFFSRGUPK-UHFFFAOYSA-N 463.559 4.483 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1ccc(OCc2ccccc2)cc1 20636854 QCJSNZGQLVIIDL-UIOOFZCWSA-N 483.568 4.030 0 40 JIAB O=C(OCC(=O)N1CCSc2ccccc21)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 21328574 FOKQEAYTPAPGQP-PMACEKPBSA-N 464.587 4.064 0 40 JIAB COc1cc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(N)s2)ccc1OC(F)F 22140225 IDWFSLGJZJPCCZ-LBPRGKRZSA-N 497.574 4.262 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1 22285400 YLMKJVYWBIQYRU-QFIPXVFZSA-N 456.589 4.213 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)C2CCCCC2)cc1 22536448 OACLUPYLUIVGMS-SFHVURJKSA-N 462.587 4.425 0 40 JIAB CCOC(=O)[C@H]1CCCN([C@@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)C1 22851753 BLGQMYDGVKXJQL-WMZOPIPTSA-N 452.536 4.121 0 40 JIAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1cc(C(F)(F)F)ccc1Cl 22913084 IUCIKWMZHGIFSW-UHFFFAOYSA-N 453.892 4.050 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@H](C)NC(=O)OCc2ccccc2)cc1 24762464 PSRXHNFKBBAANZ-IBGZPJMESA-N 481.574 4.155 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)NCCCn2cnc3ccccc32)[C@H]1c1ccccc1OC 25400328 UVUSTZWESLAJLS-HFZDXXHNSA-N 462.594 4.331 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@@H]2c2ccc(OC)c(OC)c2)ccc1Cl 25611516 XKDUAPVOFSAJLU-LJQANCHMSA-N 481.014 4.365 0 40 JIAB O=C(COc1ncnc2cc(-c3ccc(Cl)cc3)sc12)NCc1ccc2c(c1)OCO2 28616720 HLTBWXPGZRARFP-UHFFFAOYSA-N 453.907 4.436 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N[C@@H](CN1CCOCC1)c1ccccc1 30539830 XFNLJLPRSWCHQU-VWLOTQADSA-N 499.640 4.216 0 40 JIAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1 32640731 MIOIKIUWRZENOG-SJLPKXTDSA-N 469.401 4.172 0 40 JIAB CCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2cccc(C)c2[nH]c1=O 35314710 LPWOCBHQDUWVBZ-VWLOTQADSA-N 495.645 4.102 0 40 JIAB Cc1ccc(Cl)cc1S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(C(C)(C)C)cc1)C(=O)N2 35445324 ZDEKWJJPONKRAM-UHFFFAOYSA-N 474.026 4.046 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)N(C)c3c(Cl)cccc32)cc1 36353391 IFENXIRZLQQECO-HSZRJFAPSA-N 468.918 4.380 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccc(Cl)cc1Cl 36576653 HWWWGWBRSHKHCZ-CTNGQTDRSA-N 473.360 4.158 0 40 JIAB Cc1ccc(-n2nnc(-c3nc(C)c(C(=O)N4CCN(Cc5ccccc5)CC4)s3)c2C)cc1 38487644 FJICTZDFPYYFCB-UHFFFAOYSA-N 472.618 4.274 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 40071955 LPLSOMANBYZMPB-RXFWQSSRSA-N 474.586 4.349 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1OC 44946216 OSCCZYJVFNKFAG-UHFFFAOYSA-N 468.575 4.110 0 40 JIAB Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)c(C)n1Cc1ccc2c(c1)OCO2 57369322 CHTPZEXTENPHJA-UHFFFAOYSA-N 473.573 4.415 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)c(Cl)c1 57491143 KZBLRGIEROHGNX-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NS(=O)(=O)c2ccccc2C(F)(F)F)CC1 58438646 ZNCYUZYNHOXFCI-OAHLLOKOSA-N 459.509 4.026 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1C 59471946 FDDXTOCVFSSMFD-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccccc1F 59557240 FYSQDNRQZZGANT-UHFFFAOYSA-N 466.557 4.414 0 40 JIAB COc1cc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)ccc1OCc1ccc(Br)cc1 62715751 XJRLINOSNUGKED-AKERNLMBSA-N 462.340 4.275 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCCC3=CCCCC3)n(Cc3ccc(C)cc3)c(=O)c21 65321351 MVBJDFSDBMDRCF-UHFFFAOYSA-N 479.650 4.377 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1OC 67209324 JTGMCEWIKSVIKU-UHFFFAOYSA-N 481.599 4.181 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3F)c2=O)c1 67217878 JUXNIBCNIYWYAI-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB Cc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1C 67219432 YIMBXLSWKXIFKA-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB Cc1cc2nn(CC(=O)Nc3cccc(C)c3C)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226485 PVMGHBGYINGXJZ-UHFFFAOYSA-N 455.440 4.141 0 40 JIAB O=C(c1cc(Cc2ccccc2)ccc1O)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 70009424 OVYQQIBBCLHXEA-RUZDIDTESA-N 470.617 4.052 0 40 JIAB Cc1nn(-c2ccccc2)cc1C1=NN(C(=O)CCC(=O)O)[C@H](c2cccc(Br)c2)C1 95532139 CLQCLOGMOJLQKP-NRFANRHFSA-N 481.350 4.486 0 40 JIAB COC(=O)C[C@H](c1ccc(C(=O)O)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116062 WMHWHQVRDUMREO-QGZVFWFLSA-N 460.438 4.264 0 40 JIAB biogenic O=C(CN1CCC(Cc2ccccc2)CC1)NCCN1C(=O)S/C(=C/c2ccccc2Cl)C1=O 96399900 ZHQNYRGMSLGSRG-HAVVHWLPSA-N 498.048 4.447 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101342657 DSURUBCWJNTTIP-ZVVFGRKBSA-N 470.356 4.041 0 40 JIAB COc1cc2c(cc1OC)CN([C@H]1CC(=O)N(c3ccc(Oc4ccccc4)cc3)C1=O)CC2 102332084 JZNNHOLSGWXOMW-QHCPKHFHSA-N 458.514 4.186 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F 103159749 WCOQYTGEMKOZKA-YWPYICTPSA-N 454.417 4.036 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccccc1Cl 139346929 BVSQMMGWGWNQNI-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216323668 AOQDLANDJGZMGU-JOCHJYFZSA-N 495.110 4.364 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222883318 JSDPAHAEGRIFNO-QGZVFWFLSA-N 461.537 4.271 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl 223019783 NZIYVFMIYSUJCR-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 223122522 QWJSGMUJMYNIPC-VWLOTQADSA-N 474.601 4.413 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)c1C 223418536 CBIIWPNLRJFSNC-RPWUZVMVSA-N 450.608 4.328 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 224870433 HHESLNZDMWPWPJ-MRXNPFEDSA-N 465.363 4.219 0 40 JIAB CSc1ccccc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224880296 PTNWOOVVNOTRLF-UHFFFAOYSA-N 478.680 4.447 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)c1ccccc1)c1ccccc1F 225500972 NMWPFTGPHMKIKR-UHFFFAOYSA-N 454.523 4.242 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584404 YMBUPFRKUOKEFS-FQEVSTJZSA-N 473.976 4.239 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccc2O1 225900494 VFSWCXHZRYUFMG-RUZDIDTESA-N 471.488 4.247 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)cc1Cl 226079804 RDARBTPWVZTPRM-UHFFFAOYSA-N 472.994 4.219 0 40 JIAB Cc1ccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C 226083450 LHHYNBJICBTWQJ-QGZVFWFLSA-N 465.413 4.130 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@H]3CCCO3)c2)C[C@@H](Cc2cccc3cccnc23)C1 257223744 DYQNELIFSZHIBZ-UFHPHHKVSA-N 473.617 4.316 0 40 JIAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)c3cccc(NCc4cccnc4)c3)CC2)cn1 257226660 FLPJDIHOAOYGTF-MHZLTWQESA-N 498.631 4.339 0 40 JIAB COc1ccccc1-c1cc(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)[nH]n1 257285787 PIWZAHCWQRTFQQ-BJZLELLRSA-N 456.590 4.442 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(C(=O)c4cccc(Cn5cncn5)c4)CC3)C[C@@H]21 257321632 WCLKSKCRGULCCZ-LADGPHEKSA-N 488.588 4.203 0 40 JIAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccccc1 408615015 KTSGNFNOWUUGFN-UHFFFAOYSA-N 477.586 4.390 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 408617137 HUXSBDIHGBZWTK-UHFFFAOYSA-N 498.557 4.160 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@H]2C1 408654369 BKJDVCWMHYLCTG-UAOJZALGSA-N 454.910 4.061 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660442 PZGTZOCHLQMLMV-FRDJFJKGSA-N 497.422 4.417 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409062059 MSIUJJMIZYFYGJ-AGCKMMHDSA-O 483.375 4.327 0 40 JIAB COc1ccc(CCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409391837 OVHRRIBOIKQBBS-UHFFFAOYSA-N 496.629 4.183 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501818158 ZHYKKLYZVSHHMN-UNMCSNQZSA-N 460.509 4.398 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCn1ccnc1C 585270539 FIEMMTFKPWFRAW-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB Cc1nc(C)n(CC(=O)N2CCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)n1 643567888 BWQRHAZHGWUWEE-UHFFFAOYSA-N 497.983 4.371 0 40 JIAB O=C(NCCc1ccccn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643584134 USZCPECXZAMAHL-UHFFFAOYSA-N 471.605 4.150 0 40 JIAB Cc1cc(CN2CCCO[C@H](CNC(=O)OC(C)(C)C)C2)c(C)cc1I 1124132790 BWMAUHIRVAKSDE-QGZVFWFLSA-N 474.383 4.024 0 40 JIAB COc1ccc(S(=O)(=O)N2CCS[C@@H]2c2cc(Br)ccc2OC)cc1C 629469 AXGAPLUTURFCCI-GOSISDBHSA-N 458.399 4.211 0 40 JIAB CCC(=O)Oc1cccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)c1 684333 INXSLIVYDFMDPK-JOCHJYFZSA-N 450.520 4.410 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913582 HJLPAIDMDVCPND-UHFFFAOYSA-N 496.610 4.466 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 2059938 ZRZRBVJMNRGQIT-PZHBDVNGSA-N 481.017 4.359 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 2112232 MEAPOSFJHQHLPZ-CUNXSJBXSA-N 499.954 4.435 0 40 JIAB biogenic O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@H](Cc1ccc(Cl)cc1)C(=O)O 2124891 PFRZCKCGMJRNLT-JOCHJYFZSA-N 477.900 4.304 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2-c2ccc(C)cc2)cc1Cl 2236333 GOXDSBFPGBXLAX-UHFFFAOYSA-N 466.954 4.426 0 40 JIAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1 2723485 BHZUADXFFCJVJD-UHFFFAOYSA-N 486.594 4.300 0 40 JIAB aggregator CC(C)(C)c1ccc(OCc2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4)CC3)o2)cc1 2731062 DETMRYBZPKQJOG-UHFFFAOYSA-N 482.602 4.303 0 40 JIAB CCOc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2cc(F)ccc2F)cc1 3245151 UQKWMMQCRBWHLB-QHCPKHFHSA-N 472.513 4.118 0 40 JIAB O=S(=O)(CC(O)(c1ccccc1)c1ccccc1)CC(O)(c1ccccc1)c1ccccc1 4946214 DJNIMBDGLBZDNM-UHFFFAOYSA-N 458.579 4.273 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078330 XGQYODWLJMUCIY-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)c1nc2ccccc2[nH]1 6079815 QTWNQEHBMHOMPM-IBGZPJMESA-N 493.054 4.225 0 40 JIAB CCn1c(CNc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(OC)cc1OC 6135602 VUEGHFDFVFWOCX-UHFFFAOYSA-N 455.584 4.275 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)c1 8666968 XYFKJVWIUGPRQP-RUZDIDTESA-N 490.629 4.323 0 40 JIAB CCCOc1ccc([C@H]2CN3C(=O)CN(C4CC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 8788825 ZJANAWUYRPPKFZ-NGOKVRLYSA-N 473.573 4.159 0 40 JIAB biogenic Cc1ccccc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1 8904482 VBDJRJJBEGRPGP-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2NC(=O)c2c[nH]c3ccccc23)cc1 8952103 ZICYRVWQSIOXCT-SANMLTNESA-N 471.513 4.013 0 40 JIAB CC(C)C[C@@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 9065506 AVZUWHBERUIPIT-GIWBLDEGSA-N 494.592 4.056 0 40 JIAB CC(C)(C)Cc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9199108 OBJHZMCUKXMOQH-CQSZACIVSA-N 460.003 4.291 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1SC[C@H]1CCCO1 9252490 NYKZAAIAMJBCIN-LJQANCHMSA-N 460.621 4.385 0 40 JIAB CCN(Cc1ccccc1)C(=O)CSc1nc2cn(CC)nc2c(=O)n1Cc1ccc(Cl)cc1 9299834 MMTCLOONWJSFOT-UHFFFAOYSA-N 496.036 4.455 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(Br)cc2)s1)Nc1ccccc1F 9365851 WNGHMPLRNBRNEA-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1C(=O)NCCc1ccccc1 9415737 ZGOYNHLLIMDXEF-UHFFFAOYSA-N 458.543 4.440 0 40 JIAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1cn(Cc2ccccc2)nc1-c1cccnc1 9416737 KXYUSCLQFIHVED-UHFFFAOYSA-N 451.530 4.050 0 40 JIAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1 9427295 RTAYHEOJOMBNTA-YZGWKJHDSA-N 470.957 4.021 0 40 JIAB COc1ccccc1C1=NN2[C@H](C1)c1cc(Br)ccc1OC21CCN(C(C)=O)CC1 9427863 YYDXGGVDZYGBGM-HXUWFJFHSA-N 470.367 4.340 0 40 JIAB CCOc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)O)c2)cc(OCC)c1OCC 9432078 CCDUEHUYYRDLEF-UHFFFAOYSA-N 466.943 4.361 0 40 JIAB Cc1c(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c(=O)n(-c2ccccc2)n1C 9442711 HINZRJLUNXWTPY-UHFFFAOYSA-N 456.877 4.282 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)[C@H](C)Nc3ncnc4sc(C)c(C)c34)c2C)no1 9466756 AIDUOKQHJTWYBS-AWEZNQCLSA-N 467.551 4.239 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 9517719 SIQUXJYJSQISCR-UHFFFAOYSA-N 452.927 4.158 0 40 JIAB Cc1occc1-c1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1 9549002 CXMPKAJOBMHXOC-UHFFFAOYSA-N 496.614 4.149 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1F 9663985 HAFLYEAOYVRDLG-UHFFFAOYSA-N 466.852 4.384 0 40 JIAB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)o1 9670236 RHTKLJQQAKVPGK-CQSZACIVSA-N 482.562 4.454 0 40 JIAB Cc1sc2nc([C@H](C)Sc3ccc(S(=O)(=O)N4CCCCCC4)cn3)[nH]c(=O)c2c1C 9847203 MVGDBASMURWSCZ-HNNXBMFYSA-N 478.665 4.414 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=O)c4cc(Br)ccc4OC)cc3n2)cc1 9906628 ZFAGPEHPUMSZGW-UHFFFAOYSA-N 453.296 4.453 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)no2)cc1 10232779 WJXLYSOJTHNYTQ-UHFFFAOYSA-N 455.536 4.167 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2ccc(-c3c(C)nc4ccc(C)cn34)nn2)cc1 11905952 ALSCQRFHZTVFRV-UHFFFAOYSA-N 461.547 4.316 0 40 JIAB Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc(SCC(=O)c2ccc3c(c2)OCO3)n1 12249831 IUDOPYDLIFBCLR-UHFFFAOYSA-N 482.539 4.192 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)CCn3c(=S)[nH]c4ccccc4c3=O)cc2)cs1 12621312 JONUVBSFSCMZFA-UHFFFAOYSA-N 450.589 4.240 0 40 JIAB COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1OC 12659318 VMRKRZWZLBHOIO-LFVJCYFKSA-N 469.541 4.315 0 40 JIAB biogenic COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)N2CCCC2)c1 12773151 QGIXOLRKUIKOQO-XZOQPEGZSA-N 458.002 4.056 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N(C)C)nc2)c1 12774637 AEGZDUVMLKIURC-UHFFFAOYSA-N 458.971 4.269 0 40 JIAB CN(C)[C@@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1Cl 12784580 DJZYKXWSEUUNBH-KRWDZBQOSA-N 473.023 4.259 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3C)CC2)cc1 13031899 RIERWZVXCKQRKT-QGZVFWFLSA-N 464.031 4.107 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(SC(F)F)cc1 13146066 JXTATDVIXNHLRN-UHFFFAOYSA-N 463.289 4.220 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1C 13507630 QIKPEXZYAJEKOM-VWLOTQADSA-N 477.561 4.443 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 13522085 HGKHQWHPRMAPBN-NXMSCROESA-N 472.607 4.034 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(CC)S(=O)(=O)c3ccccc3)cc2)cc1 13584987 YIIFPFRSOZKSLZ-UHFFFAOYSA-N 482.558 4.096 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@@H](c1ccc(OC)cc1)C3 13638459 UOYIQROIQJHRQD-SFHVURJKSA-N 473.529 4.481 0 40 JIAB CCCC[n+]1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 13685510 QNKZZXYBKHMVEH-UHFFFAOYSA-N 487.403 4.071 0 40 JIAB CCCCc1nc2sc3c(N(C[C@@H](C)O)C[C@@H](C)O)nc(SC)nc3c2c2c1CCC2 13770361 FBHHUEANEMSBFT-ZIAGYGMSSA-N 460.669 4.361 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019321 QGGLNAGPSBUHKZ-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2C)sc2c1CCCCCC2 15021801 CIEUHLSPECBKDV-UHFFFAOYSA-N 471.608 4.115 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3F)nc2s1 15771581 LUTQWQXZVIQPCM-UHFFFAOYSA-N 466.494 4.023 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N23)cc1 15956615 XEIABGQEVKGWEV-VWNXMTODSA-N 467.481 4.358 0 40 JIAB biogenic COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CSc2nc(C)cc(C)n2)cc1=O 17014046 QDJXRDFKULGCLQ-UHFFFAOYSA-N 478.496 4.214 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(OC)c(OC)cc2NC(=O)Cc2cccs2)cc1 17102670 YDKHBVRLJSXRME-OAHLLOKOSA-N 498.557 4.139 0 40 JIAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 18111478 BCCLUFLXNUFTFR-UHFFFAOYSA-N 450.004 4.384 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)cc1 18195318 RVZGRXLNSUSXAK-ADXLDGDMSA-N 491.617 4.322 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 19937964 OHGNGVNMTZFTMW-VWLOTQADSA-N 464.587 4.474 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20106870 FHJLKCFSHHDWKT-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)c(Cl)c1 20460090 PNWQQCLMGONBOE-SFHVURJKSA-N 473.378 4.353 0 40 JIAB Cc1csc2nc(CSc3ccccc3NC(=O)c3ccc4c(c3)OCO4)cc(=O)n12 20583108 HQMVRJAEUASPRP-UHFFFAOYSA-N 451.529 4.338 0 40 JIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)Nc3ccc(CN4CCOCC4)cc3)c(C)c12 20591889 YHMJYJJEXSERBG-UHFFFAOYSA-N 460.530 4.478 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1 22233409 DLLYWPURXNIHQR-UHFFFAOYSA-N 460.571 4.177 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 22428216 YXHVFZAOXWAZDB-UHFFFAOYSA-N 452.576 4.159 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431359 MWPCVMREWLAJBP-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(I)cc1Cl 22713124 KSBCZFHKFBJUBZ-UHFFFAOYSA-N 476.723 4.089 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854739 WTDOLCRDMQZGLW-NRFANRHFSA-N 469.561 4.244 0 40 JIAB CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854866 BEQUQROSOYIGOO-QFIPXVFZSA-N 497.596 4.127 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nn1-c1cccc(C(F)(F)F)c1 23845562 SULPKAMPFCDBOM-RMKNXTFCSA-N 482.506 4.031 0 40 JIAB Cc1nc(N2CCN(Cc3nc(-c4ccccc4)no3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 24660230 PHLZDMIBIJNVSK-MRXNPFEDSA-N 460.607 4.497 0 40 JIAB Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)NCCc4cccs4)cc3)sc2c1 24663203 SLUAXNQLJAJRES-UHFFFAOYSA-N 457.602 4.440 0 40 JIAB CS(=O)(=O)c1ccc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 25639069 XYAXDNLFKISJSU-UHFFFAOYSA-N 461.893 4.012 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 30854299 MVXPMYGSOLZUKM-UHFFFAOYSA-N 490.585 4.055 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4csc(COc5ccc(F)cc5)n4)CC3)n2)cc1 32753493 TXNPYBRTVRVPGJ-UHFFFAOYSA-N 493.564 4.178 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 32768468 DDTIXIYCMYWUAB-UHFFFAOYSA-N 492.395 4.094 0 40 JIAB COc1cccc(CN(C)C(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1OC 32856094 PEOGIDRMOBCVTP-QGZVFWFLSA-N 454.470 4.184 0 40 JIAB Cc1nn(-c2ccccc2)cc1[C@@H]1CC(c2ccc(Br)cc2)=NN1C(=O)CCC(=O)O 32934857 LPRBJQDRSIRIBI-NRFANRHFSA-N 481.350 4.486 0 40 JIAB Cc1ccc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)cc(=O)n2c1 33026182 YRWKOFUDIBPBKS-UHFFFAOYSA-N 473.526 4.374 0 40 JIAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)cc1OC 41078247 BGDJDVCZKZHXLX-UHFFFAOYSA-N 469.881 4.098 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2C)cc1 44946791 RABYTJFXNDYQKR-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB O=C(Cn1ccc(=O)c2ccccc21)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F 48302608 LZWFQQUPMOGDQW-UHFFFAOYSA-N 485.924 4.234 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1 57492629 WBCCDXOZAJPFMT-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CC(C)c1ccccc1NC(=O)Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O 67208304 YYHAVXIIWSLYRQ-UHFFFAOYSA-N 466.339 4.083 0 40 JIAB O=C(O)[C@@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(-c2ccccc2)cc1 71980620 GEVAPORQBRRJMT-VWLOTQADSA-N 456.542 4.272 0 40 JIAB COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116393 MDUIGXDVWYRFLK-MRXNPFEDSA-N 462.454 4.280 0 40 JIAB biogenic Cc1ccccc1N1C(=O)/C(=C/Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2C1=O 100271263 DWMQGAMQFMYHNZ-HAVVHWLPSA-N 464.525 4.433 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(OC)ccc21 100821066 UFQYESLZLVOCGW-VHXPQNKSSA-N 473.620 4.037 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4cccc(C(F)(F)F)c4)no3)C2=O)cc1Cl 101261177 GRMWWGJHEYYPEX-SJORKVTESA-N 490.829 4.211 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 138841978 RFVCTPNXONNDEX-QGZVFWFLSA-N 462.468 4.365 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222647360 XLVVWCGKSSXJPU-QGZVFWFLSA-N 482.990 4.489 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)CC1 222691605 LFGWACSMVJBRNP-MRXNPFEDSA-N 478.998 4.023 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc2sncc2c1 222718645 ATYACXWRZVYRNR-UHFFFAOYSA-N 465.556 4.065 0 40 JIAB C[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222806072 ZJIONAJGSAMQLQ-OAHLLOKOSA-N 450.482 4.330 0 40 JIAB C[C@@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223234508 KBGYNUAFNKLHQA-HUUCEWRRSA-N 454.514 4.226 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 223308014 CABOWCQZPYVOPC-UHFFFAOYSA-N 496.629 4.340 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1C(C)C 223323992 KLUVUCZXPVPXTL-FQEVSTJZSA-N 475.655 4.234 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223508098 DLLXQJFIEAFZKN-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(C)cc2C)cc1 223548265 RDICMKGYMOJAPC-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 223751535 URMWFQTVHUNPGO-UHFFFAOYSA-N 470.566 4.340 0 40 JIAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)c1 223806046 ICCDTTXMCDYPKQ-QFIPXVFZSA-N 499.677 4.017 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223822614 JKOZJVXGSIQTJI-HXUWFJFHSA-N 483.030 4.212 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)s1 224180171 BXWVOQVNZQEWHY-UHFFFAOYSA-N 462.622 4.177 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)c1 224807228 RBCHPWBESNAMFO-SANMLTNESA-N 494.613 4.093 0 40 JIAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N1CCN(Cc2ccccc2)CC1 224879781 LZWVVZRWNJDQDH-UHFFFAOYSA-N 454.368 4.381 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1 224996887 HNBADDIYLXIZGF-UHFFFAOYSA-N 479.602 4.050 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(C)(=O)=O 225013774 WVLJNFGSTIQOEI-VWLOTQADSA-N 499.677 4.017 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCC3(c4ccccc4)CCOCC3)cc2)S(C)(=O)=O)c1 225567149 PWBROCZKTCCTQS-UHFFFAOYSA-N 492.641 4.439 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cnn2c(O)cc([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12 257228532 FUFHFMCEIVECLR-CYBMUJFWSA-N 499.424 4.366 0 40 JIAB CN(C)C(=O)[C@@]1(c2ccccn2)CCCN(C(=O)C2(c3c(F)cccc3Cl)CCCC2)C1 257265285 LYADXFIPOHJYRQ-VWLOTQADSA-N 457.977 4.335 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 260761091 FCEYGPJFBPQYHL-UQBPGWFLSA-N 480.586 4.146 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 408550763 DUVDESDHOBIECV-SNVBAGLBSA-N 451.759 4.269 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408643112 FOFHSPZFCUAMSJ-ROUUACIJSA-N 487.339 4.193 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408649021 ZDXRETLUCKZHNB-MJGOQNOKSA-N 454.482 4.002 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)c(C)cc1Br 408652268 GDGOKZNUGDPOHD-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c(C)c1 408657035 TWYDZPQNJLEXRD-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408670304 XBJNFCQCULNGRO-IAGOWNOFSA-N 475.328 4.469 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccc(F)cc1 408813739 REEGWCPAUIEGEJ-OWMRDYPQSA-N 491.371 4.244 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2cc(OC)ccc2OC)N[C@H]1c1ccc(OC)cc1OC 409336665 OZDCPWILZQRZIW-QHCPKHFHSA-N 486.590 4.492 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2C)c(C)c1 409349415 PSMAXEWMMHCXRR-SFHVURJKSA-N 451.596 4.271 0 40 JIAB C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)cn2)C[C@@H](C)O1 588071559 CLTBFFWCJZVHFN-QZTJIDSGSA-N 481.574 4.143 0 40 JIAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccsc3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978218 IZTZVYHRNJKRGC-RDGATRHJSA-N 469.651 4.122 0 40 JIAB Cc1cc(I)ccc1NC(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1 714446 PORQDFCGLNNDFQ-KRWDZBQOSA-N 482.343 4.250 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2Cc2ccco2)c(OC)c1 905104 CYGXUZHGIHRBMB-UHFFFAOYSA-N 497.552 4.419 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 914023 OWKDGPFMPSDKOM-UHFFFAOYSA-N 462.571 4.279 0 40 JIAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)nc32)cc1 1324627 UHWWFHLOAMTPAE-UHFFFAOYSA-N 484.604 4.189 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3cccs3)C3CC3)CC2)cc1Cl 1357694 RNIZWGYOVIEGQE-UHFFFAOYSA-N 453.029 4.302 0 40 JIAB CCc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C=C2C 2337977 CXORYSAZRIXWBO-SANMLTNESA-N 462.571 4.495 0 40 JIAB O=S(=O)(c1ccc(Oc2ncnc3sc4c(c23)CCCC4)c(Cl)c1)N1CCOCC1 2637552 YHGDFWMLUVQDAE-UHFFFAOYSA-N 465.984 4.037 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 2653374 BQTKWXKLDGJGCC-UHFFFAOYSA-N 466.542 4.490 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3cccc(F)c3)c3cc4c(cc3c2=O)OCCO4)cc1OC 2691628 KTXNUMFKFWDEOR-UHFFFAOYSA-N 475.472 4.208 0 40 JIAB Cc1ccccc1Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21 2722266 XWUSXYYKAHGFJN-UHFFFAOYSA-N 476.554 4.182 0 40 JIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 3340642 VYCXGXKTCZVALP-UHFFFAOYSA-N 481.578 4.324 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 3465873 GDSCHJCGIAHUEM-MRXNPFEDSA-N 462.531 4.112 0 40 JIAB COCCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 3494171 BRGOXGAINCPZFL-UHFFFAOYSA-N 451.379 4.307 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)COc2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1 3644947 QZMBKOMIWBQNTD-UHFFFAOYSA-N 484.556 4.100 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)Nc1ccc(F)cc1)OCO3 6445866 VBZQVKPICPUKAC-UHFFFAOYSA-N 451.479 4.388 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccsc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 8666859 JEMLLRPHFTXOHV-XMMPIXPASA-N 475.618 4.220 0 40 JIAB COc1ccc(NC(=O)COc2ccc(C(=O)NCc3coc(-c4cccs4)n3)cc2OC)cc1 8719228 SOUMRTSHUZWYFL-UHFFFAOYSA-N 493.541 4.368 0 40 JIAB CCCn1nc(C)c2c(C(=O)Nc3ccn(Cc4ccccc4)n3)cc(-c3cnn(C)c3C)nc21 8782498 JAUXWLQVMAOKSD-UHFFFAOYSA-N 468.565 4.356 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8834894 STZVWMYRCRDPCL-JOCHJYFZSA-N 470.953 4.351 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3cccnc3Cl)c2)cc1 9335532 CLYXRTDDPDQKOH-UHFFFAOYSA-N 452.319 4.450 0 40 JIAB C[C@H](OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1)C(=O)c1ccccc1 9445897 QDOWLJGDWUAMQW-IBGZPJMESA-N 487.508 4.260 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3CCC(C)CC3)c2)c1 9491477 UTQWAMRGQVBEJH-UHFFFAOYSA-N 451.386 4.430 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1c(C)nn(Cc2ccccc2)c1C 9493786 GVBHHTWCUJMHBR-UHFFFAOYSA-N 478.593 4.435 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1=O 9494432 KIYFMHKPJHAAHE-SANMLTNESA-N 471.513 4.287 0 40 JIAB Cc1cc(C)c(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c(C)c1 9569073 BJXLSSNTIGHGPV-UHFFFAOYSA-N 467.982 4.334 0 40 JIAB CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n2N)cc1 9589373 GWGCHDHZLHNMNP-HTAPYJJXSA-N 465.623 4.369 0 40 JIAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 9592038 ILTDMLJTOAIVCO-CFIVYDKTSA-N 458.341 4.079 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2-c2ccccc2F)cc1 9616837 XSPXJQIPPWHYEI-UHFFFAOYSA-N 469.498 4.021 0 40 JIAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)NCC(=O)Nc1ccc(F)cc1 9730414 FBBZUDSAOQAVIC-UHFFFAOYSA-N 452.536 4.344 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2cccc(C)c21 9753121 QAPBKYVLXGLTAH-SANMLTNESA-N 475.545 4.361 0 40 JIAB Cc1sc2nc(/C(=C\c3cc(Cl)c4c(c3)OCCO4)C(=O)N3CCCC3)[nH]c(=O)c2c1C 9788964 YLCYECWPVAXKRQ-OQLLNIDSSA-N 471.966 4.189 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc2c(c1)OCCO2 9866422 VDOGXXYVDURLFJ-INIZCTEOSA-N 462.531 4.268 0 40 JIAB CN(C)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCCO3 10066006 POMRWNCPMHFKQG-UHFFFAOYSA-N 482.389 4.348 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(-c3nn4cnnc4s3)cc2)cc(OCC)c1OCC 10128831 RALHXPSOSGTPKM-UHFFFAOYSA-N 453.524 4.301 0 40 JIAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 10276244 VAGTUSNAZHTXGJ-MRXNPFEDSA-N 465.015 4.149 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N[C@H](C)CCC(C)C)nc3ccccc3c2=O)cc1 10439039 UPEQAFJVQUOCGA-GOSISDBHSA-N 453.608 4.486 0 40 JIAB CCCn1c(CN(C)Cc2c(F)cccc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 12520564 QOSLBYILGDWBKI-UHFFFAOYSA-N 452.983 4.121 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12541889 QRSFUGGEFITHIC-INIZCTEOSA-N 484.599 4.470 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3cc(-c4ccc(Cl)cc4)sc3c1=O)OCO2 12769562 NFFBZGFBEUINAF-UHFFFAOYSA-N 481.917 4.348 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 12847831 QGRNCVSSXZMLCF-QFBILLFUSA-N 462.403 4.341 0 40 JIAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2c1 12912026 GRTHTPJOOYTAIH-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)OCC(=O)Nc2ccc(C)c(C)c2)[C@@H]1c1ccc(OC)cc1 13128935 XVGDGEKOEYKCPA-RDGATRHJSA-N 452.551 4.184 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)no1 13150876 HEXXGEVRAKREFT-SANMLTNESA-N 492.576 4.432 0 40 JIAB COc1cccc([C@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)c1OC 13567268 JBQPEVVHWMURCL-OAHLLOKOSA-N 457.939 4.207 0 40 JIAB COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)N(Cc2ccco2)CC(F)(F)F)n1 14015235 VUEPVOUVWLWFHX-UHFFFAOYSA-N 460.865 4.410 0 40 JIAB C[C@@H]1Oc2ccc(NC(=O)c3ccccc3SCC(=O)NCC3CCCCC3)cc2NC1=O 14171358 MRROQSUXLMKHDW-INIZCTEOSA-N 467.591 4.447 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(OCc2csc(C)n2)cc1)c1nnc2ccccn12 14250148 VOWOPGXEKPXHIP-LJQANCHMSA-N 453.593 4.297 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1 16742078 VEOOLKMVKFQBSC-JHRFGPFWSA-N 463.559 4.170 0 40 JIAB CC(=O)NCCc1ccc(C(=O)COC(=O)c2ccccc2SCc2c(C)noc2C)s1 16807156 FEIXHOROHWFVKH-UHFFFAOYSA-N 472.588 4.364 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)ccc1F 20010779 UODHOFVKPZMCPQ-UHFFFAOYSA-N 464.921 4.490 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2C)c2ccccc2)cc1OC 20108896 VVZBYDYOFDWZHK-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)cc1 22024746 GAHBMFXXNKIPNA-UHFFFAOYSA-N 465.556 4.230 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1C 22247319 VVCYDXFQZLTSEK-YKSBVNFPSA-N 466.603 4.161 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22431729 SPTORBNYCSLSSI-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccc(OC)cc3)n2C2CCCCC2)CC1 23564034 ZDMJWXCRPFFNJQ-SFHVURJKSA-N 457.644 4.104 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 23956604 VNMMSPYTBQDKPU-UHFFFAOYSA-N 469.567 4.202 0 40 JIAB Cc1cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Br)cc3)cc2)c(C)n1C 24777905 QKLLMSAQVLBXLS-UHFFFAOYSA-N 491.407 4.491 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)Cc4csc(-c5ccccn5)n4)CC3)n2)cc1 24874789 MTSZKQKSLZQGQA-SFHVURJKSA-N 474.590 4.011 0 40 JIAB CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(Oc2ccccc2OC)cc1 24973093 KITKLROQINYRDC-JOCHJYFZSA-N 466.559 4.203 0 40 JIAB COc1ccc(-c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)ccc2OC)cc1 24973189 YCZNHBGHZLJOKY-UHFFFAOYSA-N 486.615 4.398 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](C)[C@H](c2ccccc2)N2CCCC2)c1 25055738 YBKJVOTYERTBEQ-FDDCHVKYSA-N 478.058 4.326 0 40 JIAB COc1ccc([C@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 25480558 XXBYDHMMYPBHLF-IXCJQBJRSA-N 455.558 4.284 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)n2)cc1 31584050 VKZUPAGNECZPFS-OAHLLOKOSA-N 481.405 4.419 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3ccc(Cl)cc3)[C@H]2C1 32640856 AYEIAWACKVXZAM-SJORKVTESA-N 471.829 4.378 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3cnc4c(cnn4C(C)C)c3)cc2)cc1 32868879 DSECWHDBMVJBHE-UHFFFAOYSA-N 464.547 4.365 0 40 JIAB CC(C)c1cc(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c2cnn(C(C)C)c2n1 35338792 LOTCCUYIQUOQCC-UHFFFAOYSA-N 483.016 4.186 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2cccc(F)c2)[C@@H]1C(=O)OCc1ccccc1 35388741 JHCAGGUQTGXLFS-QNVWVOQGSA-N 490.527 4.352 0 40 JIAB Cc1ccc2c(c1)N(C(=O)CSc1ncnc3nc(N4CCc5ccccc5C4)sc13)CCO2 35533921 ZSWRRCLSGJVORU-UHFFFAOYSA-N 489.626 4.475 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)NCc1ccccc1CN1CCCC1 36383610 FPGVRZCYIBAODZ-UHFFFAOYSA-N 481.593 4.461 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(F)cc2Cl)c1 36643870 KKTZLMNWJMJXAA-UHFFFAOYSA-N 450.875 4.246 0 40 JIAB COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 43741648 OGUZSLQRGAESJT-QPPCPWFDSA-N 464.521 4.257 0 40 JIAB biogenic COc1cc(CCNC(C)=O)c(NC(=O)C(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1OC 45221961 VWPKUTJXOXDHRX-UHFFFAOYSA-N 485.540 4.352 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(C)C1CCCCC1 57594987 WWCLVVQMJZRWIT-JOCHJYFZSA-N 468.602 4.031 0 40 JIAB CC(C)c1ccc(Sc2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)cc1 62591996 NVHIZUVMDDGKPL-LJQANCHMSA-N 485.631 4.065 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c(Cl)c1 67219392 GIYVJZLFPBMNTN-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)cc1OC 71768621 LRGHIMMTJDANAZ-HNNXBMFYSA-N 476.537 4.123 0 40 JIAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 100824231 AFGWTDJJLINUPY-YNHQPCIGSA-N 485.578 4.415 0 40 JIAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 102674304 YLOMWRCQPLJGGS-BGYRXZFFSA-N 464.997 4.205 0 40 JIAB CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102763998 BCRALWJTFKMIOT-DNVJHFABSA-N 461.905 4.350 0 40 JIAB COc1ccc(C(=O)Oc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2Cl)cc1 106082186 SOAHVXQWLHOINS-BKUYFWCQSA-N 462.914 4.338 0 40 JIAB CCOC(=O)C1(C(=O)OCC)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 218383218 UYJOQZVBEPYDFL-ZWKOTPCHSA-N 471.358 4.046 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1nnc(-c3ccccc3)s1)O2 222537000 LJHXUTRXIATETF-NRFANRHFSA-N 492.582 4.109 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl 223019738 NZIYVFMIYSUJCR-CQSZACIVSA-N 453.764 4.035 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223121103 FQJHXQISRIMGRB-UHFFFAOYSA-N 456.530 4.389 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1NC(=O)C(C)C 223123415 RTEJOLYPXQKRQU-UHFFFAOYSA-N 498.630 4.129 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCCN1CCOCC1 223852740 JGQLZQLGFRPCSW-CLJLJLNGSA-N 491.661 4.105 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)cc1Cl 223856183 WNJUVXWEHCZZOH-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1C 223934421 STTHEZKXGOODOQ-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 224200803 FKANBKZCHDMVPX-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCOc2ccc(C(C)(C)C)cc2)CC1 224348116 OQPWQHCMUMMAJO-UHFFFAOYSA-N 472.651 4.030 0 40 JIAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(=O)(=O)c2ccccc2)cc1 224648033 FGZPIMVGJXNQAB-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(OC)c(OC)c2)cc1 224791592 PKJZMIYSYFGBGW-XLNRJJMWSA-N 480.586 4.294 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1cccc(F)c1 224801181 UZJVTJJSRWKOQH-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212101 XACWJQZEBBEWOL-BJKOFHAPSA-N 463.607 4.282 0 40 JIAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225543013 ARHLRHSODQAILA-QFIPXVFZSA-N 479.042 4.058 0 40 JIAB O=C(NCc1ccc(CN2CCCC2=O)cc1)C1CCN(Cc2ccc(Cl)cc2F)CC1 225586718 PJIDXGANQHIANF-UHFFFAOYSA-N 457.977 4.130 0 40 JIAB Cn1ccnc1-c1cnc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)cn1 257220188 DJXVEQSSCMHREQ-HXUWFJFHSA-N 470.552 4.097 0 40 JIAB COc1ccccc1CN1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 306130444 JGLFXZDYJLEOSF-IRPSRAIASA-N 485.632 4.072 0 40 JIAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1ccc(Br)cc1 408544433 JDPCRKZPRROEES-UHFFFAOYSA-N 484.173 4.433 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)sc2c1CCC2 408623729 YTQMHCYTRSSNOM-UHFFFAOYSA-N 484.599 4.409 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1cc(Cl)ccc1Cl 408625074 HYZMBWLKRBYKBF-UHFFFAOYSA-N 484.405 4.024 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]2C1 408654838 BTKYHPOZQBBSFK-XMCHAPAWSA-N 499.361 4.170 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408661943 OYZWQQUETSHGDJ-CALCHBBNSA-N 473.312 4.245 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1Cl 408663123 LHQNUBASPXQHIW-UHFFFAOYSA-N 460.914 4.114 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408665080 SZYHBNYYGXUHDV-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)c(O)c(OC)c3)S2)cc1 408787854 AHQUXQGSJHPZLQ-LZOLKVDOSA-N 482.343 4.167 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C2CCCCC2)cc1 409074679 WRQGISRKBADLIW-UHFFFAOYSA-N 490.069 4.321 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccc(F)cc1 409100499 SYXYEVOOHODKPS-LPYMAVHISA-N 489.503 4.253 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3sccc3C)C2=O)ccc1Cl 409169973 ROIHPSGQGCSXOA-OVCLIPMQSA-N 450.925 4.172 0 40 JIAB COC(=O)[C@@H]1NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 409190631 UBTYKYQGQKWCPU-BHIFYINESA-N 495.362 4.188 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409343539 HPZYEINWSIVGJD-UHFFFAOYSA-N 450.351 4.034 0 40 JIAB O=C(Nc1ccccc1)NC1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)CC1 508343118 XKFGVAFIHKLNRT-JOCHJYFZSA-N 494.595 4.423 0 40 JIAB Cc1c(CN2CCC(N3C(=O)NCCCc4ccccc4[C@@H]3c3ccccc3)CC2)cnn1C 2037978142 DDXZHHXSQMRUAV-MHZLTWQESA-N 457.622 4.440 0 40 JIAB O=C(CSc1nnc(NC(=O)COc2ccccc2)s1)Nc1ccc(Br)cc1 624689 DNNXPUFZTIRSIX-UHFFFAOYSA-N 479.381 4.049 0 40 JIAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(C2C3CC4CC(C3)CC2C4)cc1 665524 AIQGDDVFHAFKQY-UHFFFAOYSA-N 450.560 4.010 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 927429 ZSGABFFDIFUJOK-UHFFFAOYSA-N 470.602 4.444 0 40 JIAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NC[C@@H]1CCCO1 1105084 VRSPLXPKGJJIKM-INIZCTEOSA-N 467.572 4.095 0 40 JIAB COc1ccc(NC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CC[C@@H](C)C5)CC2)cc1 1357287 UGUCSSLYQXOSRQ-OAHLLOKOSA-N 451.596 4.487 0 40 JIAB COc1ccc(N2C(=O)C[C@H](N(Cc3ccc(F)cc3)C(=O)Nc3ccc(F)cc3)C2=O)cc1 1442450 SVTDQPVRLLUYSP-QFIPXVFZSA-N 465.456 4.340 0 40 JIAB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCCCC1)[C@H]2c1cccc([N+](=O)[O-])c1 1460068 XPNVYAOLPOXRMS-LDLFBNOTSA-N 496.560 4.474 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc12 2153738 SZQAHMSGFZFOIN-HXUWFJFHSA-N 467.905 4.472 0 40 JIAB biogenic CC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 2178368 SLSCAFMQERNKEQ-AWEZNQCLSA-N 473.820 4.208 0 40 JIAB O=c1/c(=C/c2ccc(Cl)c(Cl)c2)sc2nc(-c3ccccc3Br)nn12 2356442 QBZWCSGJBAUNRY-ZSOIEALJSA-N 453.148 4.435 0 40 JIAB COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2cccc(C)c2)C3=O)c(OC)c1 2716556 NKEMPWZQTDYLAV-UHFFFAOYSA-N 460.530 4.228 0 40 JIAB COc1ccc2nc(NC(=O)[C@H]3Cc4ccccc4CN3S(=O)(=O)c3ccc(C)cc3)sc2c1 3192363 YRJYUCPUOKOWIZ-JOCHJYFZSA-N 493.610 4.368 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2-c2cccnc2)cc1 3347357 WKFYJDAJCCAIHD-UHFFFAOYSA-N 459.575 4.179 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 3414529 MBCSTRVEIPYKPQ-UHFFFAOYSA-N 463.347 4.108 0 40 JIAB CC(C)C[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)c1ccccc1 3872715 BLPWNGOQQLJQOL-NRYAXDJKSA-N 463.578 4.210 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NCc1ccco1)C1CCCCC1)OCCO3 6445911 JGMLKOIZQBWTIX-UHFFFAOYSA-N 453.564 4.102 0 40 JIAB CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)NCC1CCC(C(=O)O)CC1 8788800 KNBGYUXCXDOOSX-UHFFFAOYSA-N 463.530 4.408 0 40 JIAB biogenic CC(=O)Nc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 8852199 PBDSOKPCAITJFA-UHFFFAOYSA-N 458.540 4.153 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(Cc3ccccc3)n2C)cc1 8862039 VVYWDADQFVBTCI-UHFFFAOYSA-N 487.585 4.398 0 40 JIAB CCOc1ccc(CN(C(=O)Cc2coc3ccc(CC)cc23)[C@@H]2CCS(=O)(=O)C2)cc1 8869292 NOFASMJZRYAYTJ-OAQYLSRUSA-N 455.576 4.152 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(Cc2cccs2)c2ccc(OC)cc2)C1=O 8879628 DQJVRZRMIFHWPF-VWLOTQADSA-N 463.559 4.147 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)cc(C)c3OC)cc2)CC1 8898299 CHSBTQSMDHSLFU-UHFFFAOYSA-N 491.455 4.035 0 40 JIAB COC(=O)Cc1c(C)c2cc3c(c(C)c2oc1=O)OCN(c1cccc(Br)c1)C3 9061124 HTVHTROZBAASQD-UHFFFAOYSA-N 458.308 4.244 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1cc(Br)ccc1Cl 9120076 NRAXEDVGWZGFBM-UHFFFAOYSA-N 452.736 4.162 0 40 JIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CSCc4ccccc4)s3)CC2=O)cc1 9198673 LNVYKXYSNSKSLO-GOSISDBHSA-N 452.605 4.493 0 40 JIAB CCCn1c(CSCc2ccccc2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9244416 NUQZDFVRKGDXCA-UHFFFAOYSA-N 463.600 4.040 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N[C@H](C)CCc1ccccc1 9356500 LJQGVNSKQRFTBU-HXUWFJFHSA-N 452.576 4.312 0 40 JIAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)cc1OC 9382227 RQXXMOBMZBZSHL-IBGZPJMESA-N 485.587 4.128 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Br)c3)cc2C1=O 9663860 FDJWVOOIGUVMQP-UHFFFAOYSA-N 493.313 4.354 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@@H](C(=O)NC1CC1)c1ccccc1)n2CC 9669434 RAIYFPLFIVSTOF-JOCHJYFZSA-N 486.663 4.199 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC(C(=O)Nc4ccccc4)CC3)[C@@H](c3ccco3)C2)cc1 9711865 WJZIVFTZCMMFAA-RUZDIDTESA-N 486.572 4.317 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-n2cccc2)cc1 9738276 OLHWCMJFRRNOCY-UHFFFAOYSA-N 466.954 4.401 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1OC 9743453 HDESPNWTMLCQAD-UHFFFAOYSA-N 459.553 4.239 0 40 JIAB CCOc1ccc(CN(C)C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1 9811951 XMVZRUJROONWKZ-UHFFFAOYSA-N 469.969 4.416 0 40 JIAB O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1ccccc1 9846014 GVFRTEUECRAHHJ-UHFFFAOYSA-N 459.365 4.279 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)n1-c1ccccc1 9847228 SMQCWNAVCYLHSS-UHFFFAOYSA-N 476.558 4.358 0 40 JIAB CCOc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 9892629 APUGECNFKBQLLZ-UHFFFAOYSA-N 476.595 4.065 0 40 JIAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11917070 BDCRDYGLYVTFEL-HXUWFJFHSA-N 456.539 4.181 0 40 JIAB O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 12112498 QPQLUGWCXYIEQR-UHFFFAOYSA-N 493.566 4.369 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3C)[C@@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478068 CMVJGKXVARBVKS-HSZRJFAPSA-N 490.564 4.141 0 40 JIAB CCCCN(C)C(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)c(OC)c1 12743387 LWQMEJONPNSCPO-OFVILXPXSA-N 454.567 4.455 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCC(=O)c3ccc(C(C)C)cc3)nc2c1 12779487 SLAARMFVJHVQPD-HXUWFJFHSA-N 480.586 4.461 0 40 JIAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2cccs2)n1C[C@H]1CCCO1 12802427 IYNPQINECZYGPT-GOSISDBHSA-N 460.600 4.466 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)on4)cc3N2)cc1OC 12847595 SSDLHDGRGKBIEW-BLLLJJGKSA-N 451.405 4.109 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)n1Cc1ccccc1 12851156 JPZCBWPCULSAIM-UHFFFAOYSA-N 494.539 4.388 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)COc2ccccc2-c2ccccc2)cc1 12909906 FXYNDGZOWVRXFZ-UHFFFAOYSA-N 452.576 4.079 0 40 JIAB Cc1ccc([C@@](O)(CCNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)C(F)(F)F)o1 12974897 JRTXYDAHWLVINM-IBGZPJMESA-N 479.421 4.175 0 40 JIAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)cc2c1 12992108 AIFIAYCCPHXMEV-UHFFFAOYSA-N 478.401 4.305 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1cccc(Cl)c1 13149670 YBJGPRDRHDWENM-UHFFFAOYSA-N 499.416 4.031 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccccc2Cl)cc1OC 13683759 SCPMKWPNSDGTQW-UHFFFAOYSA-N 468.937 4.347 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccccc1Br 14273821 CMJNKCJTUORHMS-UHFFFAOYSA-N 476.425 4.154 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)Cc2ccc(Cl)cc2Cl)cc1OCC 15912308 APIUCXSQDKIGFS-UHFFFAOYSA-N 454.350 4.235 0 40 JIAB COc1cccc(-c2nc(COC(=O)c3nnn(-c4cccc(F)c4)c3C)c(C)o2)c1OC 16844400 NFUURRWETSEIBC-UHFFFAOYSA-N 452.442 4.052 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135702 KDYHCMIABFQCIW-GOSISDBHSA-N 483.532 4.038 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C(=C/c1cccs1)c1cccs1)n2CC 18242998 BAEWWOCIXWAUCZ-DTQAZKPQSA-N 484.603 4.113 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(Cl)cc2)Cc2ccccc2)cc1 20011073 MVKAIZAQPFPHBA-SFHVURJKSA-N 472.994 4.417 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 20461563 AKROIMMTRUOHBC-QGZVFWFLSA-N 460.596 4.183 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(OCC(N)=O)cc1 21635454 XWNZACYIGBSBJU-UHFFFAOYSA-N 474.948 4.329 0 40 JIAB COC(=O)[C@@H](OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12)c1ccccc1 21788883 SOUVJZNGAGUYHC-FQEVSTJZSA-N 485.418 4.495 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc(-c2ccccc2)nc2onc(C)c12 22140901 ZIWCWUONMGUDFU-UHFFFAOYSA-N 490.585 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1ccccc1C(C)C 22518634 NGWGJESGNXBHLI-GOSISDBHSA-N 460.596 4.399 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1ncnc2scc(-c3ccc(F)cc3)c12 22699837 JADUSEYLVNRGTJ-UHFFFAOYSA-N 471.560 4.434 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1 22744506 MSYXTEXEBJVFHV-HSZRJFAPSA-N 486.597 4.486 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N1CCC(c2nc3ccccc3s2)CC1 22785724 LBWFEEBJJFTQGY-RMKNXTFCSA-N 460.647 4.333 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C2CCCCC2)cc1 23118806 ASIQWOXLLCQOQF-UHFFFAOYSA-N 458.580 4.016 0 40 JIAB CCOc1cc(CNCCNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1 23471895 MYZZLOZYKBCCNN-OAHLLOKOSA-N 471.823 4.140 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)cc2)cc1C 23787713 FUUHNLMNBTVIFT-UHFFFAOYSA-N 477.586 4.412 0 40 JIAB CC(C)(C)NC(=O)CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 24977893 HEGYNDUVAUYULT-UHFFFAOYSA-N 464.997 4.228 0 40 JIAB CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 24979239 CVMGQJFZAKOMHA-GOSISDBHSA-N 472.607 4.039 0 40 JIAB CCOc1ccc(CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc1OC 25460954 BTJAJFIUNGTNGH-UHFFFAOYSA-N 468.623 4.056 0 40 JIAB CCn1c(CN2CCOCC2)nc2cc(NC(=O)COc3ccccc3C(C)(C)C)ccc21 26121741 XMTHKHAWZCGRHO-UHFFFAOYSA-N 450.583 4.203 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)ccc12 26772241 DNVOAQWTBSZZLD-PGRDOPGGSA-N 465.546 4.383 0 40 JIAB biogenic Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)c(C)c1 30396090 UYSFGXPFSLCCNU-UHFFFAOYSA-N 459.472 4.230 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCn3c(C)nc4ccccc43)c2)cc1 32900455 LJQMSRSKCOVZIW-UHFFFAOYSA-N 492.601 4.364 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1cccc(Cl)c1 33618640 TVWLORHWVJWJRE-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB Cc1ccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)N=C2SCC(=O)N2CCC(C)CC2)cc1 33787303 HIFFVYRHHZRRRS-FYJGNVAPSA-N 477.586 4.459 0 40 JIAB CCOc1cc(Br)c(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33861396 UPEBEAJAPPBEIK-CAOOACKPSA-N 496.335 4.473 0 40 JIAB CCc1ccccc1OCC(=O)Nc1ccc(Cl)cc1OCc1cc(=O)n2oc(C)cc2n1 35378637 RCVGCFQEKGZRAG-UHFFFAOYSA-N 467.909 4.408 0 40 JIAB CCOC(=O)C[C@@H](c1ccccc1)C1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)CC1 40139343 YVQUZQNRURNBKY-FQEVSTJZSA-N 494.009 4.264 0 40 JIAB O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1)c1ccccc1 44928725 IBQWXXBWBDPAIQ-VWLOTQADSA-N 467.525 4.189 0 40 JIAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 57222917 LCTLKDYVAGYCRX-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB CSc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)cc1 67324013 OGOFGIUHBWGMRA-UHFFFAOYSA-N 452.605 4.474 0 40 JIAB Cc1c(NS(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)c(=O)n(-c2ccccc2)n1C 96319373 ORILAMKGLRJCBJ-UHFFFAOYSA-N 479.402 4.323 0 40 JIAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102750493 XRLGXKKKHYJJHA-ASSNKEHSSA-N 464.478 4.430 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1C 103716937 NHPFFWUNMNWBSE-QFIPXVFZSA-N 455.558 4.268 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OC)c(OCc3c(F)cccc3Cl)c2)C1=O 205754556 CCRBLGGCVAPKLD-GIJQJNRQSA-N 465.886 4.276 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1C 222884264 RRPRHPLDZAZADC-VWLOTQADSA-N 460.574 4.077 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 223001002 CFMWKHRSXRJRCZ-SFHVURJKSA-N 467.791 4.343 0 40 JIAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223134989 HJWSTBSZTJNYCN-VWLOTQADSA-N 464.993 4.021 0 40 JIAB COc1ccccc1N(CC(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(=O)(=O)c1ccccc1 223570933 NSDPYDLPPFKJQS-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB CN(c1cccc(C(=O)NCCOc2ccc3ccccc3c2)c1)S(=O)(=O)c1ccccc1 223637493 IQVQISYKSNSOCQ-UHFFFAOYSA-N 460.555 4.474 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)CCCc4ccccc4)CC3)s2)cc1 223715300 GTVSBOLNIAQECV-UHFFFAOYSA-N 484.647 4.127 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(C)cc2)cc1 223731398 JQLQDBGIIDEIBY-UHFFFAOYSA-N 484.643 4.416 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2C[C@@H]2CCCO2)N1c1ccc(N2CCOCC2)cc1 223927824 NPGUBTKXRYJDQF-HRNNMHKYSA-N 489.645 4.076 0 40 JIAB C[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccc(F)cc1 224497480 TULBKGNTJFNAQN-VIFPVBQESA-N 475.354 4.276 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224499469 BKPFMSBQOVQLLF-FQEVSTJZSA-N 457.574 4.032 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Cl)c1 224841180 AMUXGAFPCXLNDB-UHFFFAOYSA-N 478.058 4.189 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225526141 ZEJVKKWKAGSITP-BUUDZMLXSA-N 475.618 4.063 0 40 JIAB CCCOc1ccccc1-c1cc(C(=O)N2[C@@H]3CN(C(C)=O)[C@@H]4CCCC[C@H]2[C@]4(C)C3)[nH]n1 257202966 AOBRWIMVVITITB-DLTDCEFJSA-N 450.583 4.260 0 40 JIAB Cc1ccc(C2(C(=O)N3CCC[C@]4(CC3)CN(Cc3ccccc3)C(=O)O4)CCOCC2)cc1 257213525 CHXVCWAPIPMELQ-MHZLTWQESA-N 462.590 4.447 0 40 JIAB O=C(c1ccccc1CN1CCOCC1)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257253486 JZCNXNSLHPKTLF-QFIPXVFZSA-N 458.562 4.121 0 40 JIAB COc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)c1 257258741 KVHPVSXZGUEHFE-SFHVURJKSA-N 468.517 4.149 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c1 408583299 HCEQGSUXBMWNNB-UHFFFAOYSA-N 491.928 4.256 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408593891 QMVIHNUPKSNZCZ-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@@H](C)C=CC[C@H]4C3=O)c(C)c2)CC1=O 408648946 YUDBUPFVRXUTAL-DVWYVKNESA-N 486.568 4.218 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408655460 HCAAFTQNTWYQNI-LJQANCHMSA-N 468.509 4.317 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408667224 PSFYWJJYLQRYDW-LJQANCHMSA-N 468.550 4.029 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)sc2c1CCCC2 409126272 BKNRELAEUYVUFE-UHFFFAOYSA-N 485.027 4.170 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccccc1Cl 409157205 UZGKYFYCQDMHKP-FQEVSTJZSA-N 491.975 4.069 0 40 JIAB NC(=O)C1CCN(C(=S)c2cn(Cc3ccc(F)cc3)c3ccc(Br)cc23)CC1 409205310 HAOOTUKDFYCAFS-UHFFFAOYSA-N 474.399 4.464 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1C 409355586 CXYBYGKEYUGNKV-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB Cc1c(C(=O)N2CCCC[C@H]2c2nc3ccccc3n2C)nnn1-c1cccc2ncccc12 517520323 ZMOFLMRUASYFFA-QHCPKHFHSA-N 451.534 4.378 0 40 JIAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3ccncc3)c2)cc1 585262057 AODOJQAIUNYJAQ-AREMUKBSSA-N 458.562 4.056 0 40 JIAB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2C1 639232968 RZELRIONPYOONG-FBKQIBBUSA-N 480.568 4.172 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccc(I)c1 624063 OMKHVWIYPFDHMX-UHFFFAOYSA-N 462.243 4.397 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)N1CCCCCC1 755441 COKJRKZENXFAQU-UHFFFAOYSA-N 480.453 4.138 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2Cc2ccco2)n1 906979 SDLIUOFGHKKADW-DNVCBOLYSA-N 486.667 4.406 0 40 JIAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 999359 YJVACXJBQCEFNY-UYAOXDASSA-N 460.504 4.474 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=O)c3ccc(Br)cc3)cc2c1 1366769 MPEJKSVBRXBXOP-HXUWFJFHSA-N 471.351 4.121 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376214 RGWLBMYORDRWNL-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB Cc1cc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)n(-c2ccc(Br)cc2)n1 2095357 CWAOQNJCYDJSFL-UHFFFAOYSA-N 468.307 4.376 0 40 JIAB biogenic Cn1c(=O)c2c3c(sc2n2c(SCC(=O)c4ccc(Cl)cc4)nnc12)COC(C)(C)C3 2286596 KKQUQJWUIKCSGG-UHFFFAOYSA-N 474.995 4.122 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)Nc1ccccc1Br 2323250 OCZKVBOIORPIJF-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1)NCc1cccs1 2646841 XVQTZDOTXZBZLI-UHFFFAOYSA-N 473.526 4.457 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1OC 3406628 GYIJFWUPTKVDMG-UHFFFAOYSA-N 478.368 4.267 0 40 JIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)[C@@H]1CC(=O)N(CCc2ccccc2)C1 3435674 FGJRZYGFCJMEOL-HXUWFJFHSA-N 472.566 4.450 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 8584756 YYEZYGOVLQWTFU-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)CCc4ccccc4)cc3)nc2s1 8607922 SPFJXTJLLXHBIJ-UHFFFAOYSA-N 476.558 4.032 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cc3ccc(C)c(C)c3nc2O)c2nnnn2C2CCCCC2)CC1 8670445 SAPQSWUQYLWOEW-XMMPIXPASA-N 492.624 4.413 0 40 JIAB COc1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 8762616 UWEWNSZIBFLQTH-HOTGVXAUSA-N 489.619 4.008 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)cc2)cc1 8861336 VSZUTHNETPVAMO-HHHXNRCGSA-N 455.514 4.231 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)cc1 9232209 OYZCWDCOHQTOME-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cc(OC)ccc2OC)[nH]c2ccccc12 9288201 KZUPCAMOJPIKKU-NDEPHWFRSA-N 499.567 4.160 0 40 JIAB C[C@@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C1 9292907 HSLAZUIPCGAZEQ-CQSZACIVSA-N 470.360 4.040 0 40 JIAB C[C@H]1CCCCN1CCCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 9377525 BLJGVAGTZBAXBP-HNNXBMFYSA-N 488.437 4.059 0 40 JIAB CCOc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccco2)cc1 9517127 DEBBYKOWHJJVBI-NRFANRHFSA-N 453.520 4.041 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 9593816 CYYXOHRNXURYHK-XMMPIXPASA-N 467.566 4.149 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1cccs1 9713550 GOOAPMHVXMCYSB-UHFFFAOYSA-N 466.588 4.445 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccc(OC)cc1 9886099 QSDJSOGHCHCVPD-HAHDFKILSA-N 472.522 4.083 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 9908201 UTZVPGWSHQKWMV-RUZDIDTESA-N 451.530 4.462 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sc3ccccc3c21)NC1CCCCC1 10272496 APXUXHKLYDAUSR-UHFFFAOYSA-N 461.587 4.070 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccc(C(=O)O)cc3)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358859 BEMGFMSBZKTWSU-NRFANRHFSA-N 478.530 4.038 0 40 JIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 10420807 OEGROYPUFHXKHP-LJQANCHMSA-N 450.589 4.143 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(OC)c1 11548911 OEVRPYJBAJNCBX-SFHVURJKSA-N 467.591 4.177 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c(OC)c1 11548913 OEVRPYJBAJNCBX-GOSISDBHSA-N 467.591 4.177 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(C)cc(O)n2)cc1OCC 11854381 ICUGUFUCDDCMTM-UHFFFAOYSA-N 465.535 4.455 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 12748405 ALWLBSKQSXWHPU-JOCHJYFZSA-N 470.591 4.436 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12771123 BNFLNZFCRCZLCY-UHFFFAOYSA-N 480.874 4.375 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)c1 12797828 FRADLQQMEKKBOM-UHFFFAOYSA-N 466.607 4.261 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 12798426 VQGYPUMVEJAOIC-LJQANCHMSA-N 464.587 4.439 0 40 JIAB COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)C1=O 12815037 MGVOUMHCKUGSOX-WRHNGFHOSA-N 469.541 4.473 0 40 JIAB COc1cccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 13030463 GFORGCSMJGJGCG-MHZLTWQESA-N 485.588 4.377 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)c1C 13098065 QYKOANIVPQMRQF-QGZVFWFLSA-N 488.997 4.484 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1=O 13112797 WOIRNTVXBCWIOJ-SVFBPWRDSA-N 483.634 4.192 0 40 JIAB COCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 13141872 POSKJRJLEJMYPX-YQQAZPJKSA-N 463.669 4.016 0 40 JIAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccccc4)no2)n1Cc1ccco1)OCO3 13356448 XHMHITYBSDLMED-UHFFFAOYSA-N 460.471 4.109 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3ccccc32)C1 13562547 XLOWXDHDZLQELW-RTBURBONSA-N 479.650 4.338 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1C 14153806 REQUTSBMSGOQHG-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB C[C@@H](OC(=O)CNC(=O)c1cccc(OC(F)F)c1)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1 16097212 ONUAOBPWFXBNIA-CYBMUJFWSA-N 499.495 4.287 0 40 JIAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3O)cc2)cc1)N[C@H]1CCCC[C@H]1O 16401907 LCRNLQFGUGQWNG-UCDDGIFISA-N 480.609 4.127 0 40 JIAB CC(C)(C)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)c1 17361102 ZOSRVEDQUADPES-UHFFFAOYSA-N 468.531 4.472 0 40 JIAB COc1ccc(Nc2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccccc3)C(C)C)cc2)cc1 17592998 IINPSRAWMVRWNT-QHCPKHFHSA-N 453.564 4.380 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@@H](C)c3nnc(-c4cccs4)o3)nc2c1 17742842 JPVAZQFNYYQVGB-DZGCQCFKSA-N 498.586 4.327 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18205429 AWVLAJUMRDNXSX-AFXVXQJMSA-N 455.901 4.102 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc1 18253648 SHSCLFGFRUMCCE-KSZLIROESA-N 499.589 4.330 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1OC 19820344 IDVBQLBDOSBUOV-BJKOFHAPSA-N 485.540 4.369 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19941541 BDGXPOUHYNPECJ-XMMPIXPASA-N 477.657 4.008 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20007186 FKRGYBHBEBCSQW-HXUWFJFHSA-N 488.993 4.194 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)c1nnc(-c2ccccc2)o1 20057120 GXHWGKRAJZSHGF-SFHVURJKSA-N 477.590 4.022 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 20275069 QPKAAIXFWKQURY-UHFFFAOYSA-N 468.556 4.450 0 40 JIAB CCCn1c(CSc2nnc3c(Cl)cc(Cl)cn23)nc2cc(S(=O)(=O)N(C)C)ccc21 21500303 WHDDEPMQQOTVGI-UHFFFAOYSA-N 499.449 4.338 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OCC)cc1C 22268462 FQKKPZPSBGILKO-HSZRJFAPSA-N 482.602 4.321 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CCOc2ccc(Cl)cc2Br)CC1 23257197 RJFLDVIUGQVCRP-UHFFFAOYSA-N 480.834 4.354 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)Cc2c(F)cccc2Cl)c1 24980006 KYZHWMOAADBXIY-UHFFFAOYSA-N 464.902 4.175 0 40 JIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCC[C@@H]1c1nnc2ccccn12 29079403 VADFPLVFLKJGDO-QGZVFWFLSA-N 459.510 4.155 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccc(Br)cc1)C2 32073356 LQGJVKZXUJTGKZ-UHFFFAOYSA-N 481.306 4.464 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c2ccccc2S1 32910440 UXAPINNRGQWUPL-HNNXBMFYSA-N 463.588 4.118 0 40 JIAB CCCn1c(CCC(=O)N2CCC[C@@H]2c2ccc[nH]2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 32912089 QHXDZELYJDWUPD-JOCHJYFZSA-N 485.654 4.101 0 40 JIAB O=C(C1CCN(c2ncnc3c2oc2ccccc23)CC1)N1CCN(c2ccccc2F)CC1 33290449 MXSUTYXPJMPAPO-UHFFFAOYSA-N 459.525 4.080 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 44792516 ZBRUNTOUFPXXMW-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1cccc(OCCN2CCOCC2)c1 48355043 NIJISDVGDHXNMK-UHFFFAOYSA-N 473.932 4.084 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)NCCc3ccc(OC)c(OC)c3)c2c1=O 48987157 MPUJVHZGMWTWHU-UHFFFAOYSA-N 488.588 4.041 0 40 JIAB Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)c1 54201007 ZXJITJQSGFYONZ-OAQYLSRUSA-N 473.392 4.286 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cnc2c(cnn2-c2ccc(C(C)C)cc2)c1=O 57486518 GJAPMLZCWSKRFP-UHFFFAOYSA-N 451.914 4.006 0 40 JIAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccc(Cl)cc1F 67255387 ILQCKWAYYCQPGS-UHFFFAOYSA-N 478.336 4.268 0 40 JIAB CCCN1CCc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nc(O)c2C1 67291732 ONGGHDRYYILYFM-UHFFFAOYSA-N 460.909 4.353 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2ccsc2c1=O 67689836 KUPHWWOLDSAQLY-UHFFFAOYSA-N 494.598 4.204 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)nnc1-c1ccc(OC)cc1 145771821 UKPMOHKUWNXMLY-UHFFFAOYSA-N 454.552 4.270 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223444175 CDLHVRKQPNVUMR-QGZVFWFLSA-N 495.026 4.359 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223512076 QWAJJJWPLJRJNN-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 223947029 NTNUIKZNPYXIFC-UHFFFAOYSA-N 456.539 4.361 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224036523 WUZLHCHKTUTETI-LJQANCHMSA-N 453.004 4.005 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224065930 DJJKOFXORHSTFH-QGZVFWFLSA-N 489.410 4.313 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c(C)c1 224107117 AUVHWYCJYZVMCU-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 225134136 RVGGPDDOABXEQB-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB CCOC(=O)c1ccc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)cc1Cl 225831931 AZGRKHBVVZVBSA-UHFFFAOYSA-N 460.943 4.452 0 40 JIAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226012442 JWXIAIYRSGGHRV-UHFFFAOYSA-N 482.654 4.165 0 40 JIAB CC1=C[C@H]([C@@H]2CC(=O)N([C@@H]3CCCC[C@@H]3C)C2=O)C[C@@H]2C(=O)N([C@@H]3CCCC[C@@H]3C)C(=O)[C@@H]12 253572768 QOTXYCRNMAITGE-FKWDDFRGSA-N 454.611 4.086 0 40 JIAB Cc1ccc(OCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c([C@@H]2Cc3ccccc3C(=O)O2)c1 256027850 GDMNCWRSLLPYQJ-RSXGOPAZSA-N 498.535 4.121 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccccc2F)CC1)N1CCCCC1 257293537 QPYMEDQETATHLO-UHFFFAOYSA-N 474.598 4.078 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 260890323 CCDLSSLEDDJVQK-CVDCTZTESA-N 462.587 4.139 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2C)cc2cc(Br)ccc21 408579432 NILDKYBKNGVOGB-OAHLLOKOSA-N 485.382 4.258 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1C 408581950 BDCKHEBWBFJGGH-UHFFFAOYSA-N 478.614 4.310 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3CCCCCCC3)cc2)cc1OC 408630400 TYNGKBSBGYBYJH-UHFFFAOYSA-N 460.596 4.372 0 40 JIAB CCc1nnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)o1 408637657 MNEVMXMWVCYYEZ-UHFFFAOYSA-N 456.593 4.233 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1 408648233 JVEKCQCTWUCBOJ-NRFANRHFSA-N 487.508 4.084 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 408652154 FMJXLWUXNQLKCV-CQSZACIVSA-N 479.758 4.200 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408661528 XFZATTVKAXNMOW-MFRYECHYSA-N 489.330 4.404 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408664405 BYSMMODNTCDZEF-NSHDSACASA-N 471.724 4.190 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@H]2C1 408666561 RAYGRNXHGCHYNE-UAOJZALGSA-N 488.462 4.427 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)c3)C(=O)[C@H]12 408666699 RNVDOFOYEGPYPF-PNEUHGTJSA-N 499.350 4.491 0 40 JIAB CCOc1c(I)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC 409082226 RVWPIVPYXNUQRN-GDNBJRDFSA-N 486.375 4.089 0 40 JIAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 409359790 NUELESYSKJDVSH-BKUYFWCQSA-N 476.510 4.067 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(CN3CCC(O)CC3)cc2)cc1NC(=O)c1ccccc1F 519162555 VTBXYJYKQGCRCO-UHFFFAOYSA-N 475.564 4.273 0 40 JIAB CN1C(=O)CCCC[C@]12CN(C(=O)c1ccccc1Cn1cccn1)C[C@H]2c1ccc(F)cc1 585262158 WKNLMXVOYQCBRG-RPLLCQBOSA-N 460.553 4.081 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccncn3)CC2)C(=O)N1 643579462 ADBQCQCNVFPMES-QFIPXVFZSA-N 464.610 4.035 0 40 JIAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1ccc(Cl)cc1Cl 2087137076 YEMQDMNDIGQMPK-UHFFFAOYSA-N 459.308 4.315 0 40 JIAB COc1cccc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)c2ccccc2)c1 655922 DRGAOEFGTXEMNO-UHFFFAOYSA-N 478.614 4.372 0 40 JIAB Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3ccncc3)n2C)o1 1016799 XHAVSSOQDPFMCH-FQEVSTJZSA-N 458.547 4.249 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 1339269 FCILTBVNCSBODC-XMMPIXPASA-N 489.919 4.362 0 40 JIAB O=C(COc1ccccc1)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370877 AFGWNGQXDAWQEB-UHFFFAOYSA-N 465.966 4.134 0 40 JIAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1 3347763 ILQVZSKBWGBBFS-UHFFFAOYSA-N 486.521 4.047 0 40 JIAB COc1ccc(-c2cnnn2-c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1OC 3582315 CKTAQOCKDCOXAD-UUILKARUSA-N 470.485 4.332 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccccc3C)cs2)cc1 8850542 KALHEHTWZDZRAD-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB COCCN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)Cc1nnc(-c2cccs2)o1 8897727 KASPZHWOLOATFF-UHFFFAOYSA-N 476.558 4.116 0 40 JIAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)Cc4ccc(Cl)cc4)c(C)c3)nn12 9064572 TZRQHRDFSGHNKH-UHFFFAOYSA-N 471.011 4.433 0 40 JIAB COc1ccc(C)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@@H]1NC(=O)c1ccccc1 9223701 MHYCFSCCMGFHLF-LOSJGSFVSA-N 466.541 4.380 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9238971 CBWXSSYRCPCWML-MSOLQXFVSA-N 492.374 4.285 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C 9260389 XMTVPUOJHADEAA-OUKQBFOZSA-N 469.998 4.320 0 40 JIAB CSc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)cc3C)n2C)c1 9302513 OWBNEXVCQRZPPG-UHFFFAOYSA-N 455.609 4.066 0 40 JIAB C[C@H](NC(=O)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O)c1ccccc1 9358547 LNUJORYEJPOFDS-VIFPVBQESA-N 466.129 4.250 0 40 JIAB O=C(N[C@@H](CC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1)c1ccccc1 9447127 PXYGYHDFWJJMDG-DEOSSOPVSA-N 468.557 4.055 0 40 JIAB C[C@@H]1CCC[C@H](NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)[C@@H]1C 9482934 QTDMETSYTYSLJN-NUJGCVRESA-N 465.641 4.035 0 40 JIAB CC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9526076 QQVMTIFPLXDNRI-KRWDZBQOSA-N 451.957 4.393 0 40 JIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(C)cc4)n[nH]3)n2N)cc1 9541069 FEIKJGYPVCVSII-UHFFFAOYSA-N 461.595 4.431 0 40 JIAB CCn1c(SCC(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nnc1-c1cccs1 9587543 GMMVSZJEUIXFQS-UHFFFAOYSA-N 485.591 4.249 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 9614241 OFZBCWKPJITLHB-MUAVYFROSA-N 499.567 4.132 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1 9614382 DSHIKILYXYVBHS-UHFFFAOYSA-N 489.553 4.302 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccc(Br)c(C(F)(F)F)c1)n2CC 9714804 NVNLUHIZXBLXTO-UHFFFAOYSA-N 488.308 4.100 0 40 JIAB CNC(=O)c1ccc(CN(C)C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1 9789234 LDCSASREWABPSZ-UHFFFAOYSA-N 450.539 4.225 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccco4)o3)[C@@H](c3ccco3)C2)cc1 9792995 AUIWZCUBLYIDJO-QGZVFWFLSA-N 450.476 4.401 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)NCc3cccs3)n2-c2ccccc2)cc1 10251875 GPKLUEJSMVXQSE-UHFFFAOYSA-N 466.588 4.325 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 10503868 SQZFNOHFOVYHCP-IBGZPJMESA-N 490.585 4.392 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10544755 YDSSQMMXEQOIOR-IBGZPJMESA-N 496.633 4.156 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1cn(CCC#N)nc1-c1ccccc1 10946859 PADVNAGUTPODHV-HSZRJFAPSA-N 457.559 4.347 0 40 JIAB C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N(c1nccs1)C1CCCCC1 11128024 DUTPRGSRGNTMTH-AWEZNQCLSA-N 477.970 4.392 0 40 JIAB CCCCc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(F)cc2)cc1 11758471 SEQGTJUEVQTECU-UHFFFAOYSA-N 450.543 4.482 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)C(C)(C)C)s2)sc2c1CCC2 12139835 HPGWKIVCNODCKS-SNVBAGLBSA-N 482.653 4.369 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1C 12487180 UMMLNXFLAMFLKB-AREMUKBSSA-N 485.540 4.310 0 40 JIAB C[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1Br 12607091 DXXACEHZTQTBAT-CQSZACIVSA-N 476.396 4.421 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccccc3C(C)C)c12 12754671 VWKXLRXYUMAXBB-QGZVFWFLSA-N 452.580 4.352 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 12927131 WTEHAWBQMKPPPO-UHFFFAOYSA-N 450.560 4.043 0 40 JIAB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 13008962 RVFAXUALLPZXDS-UHFFFAOYSA-N 477.417 4.128 0 40 JIAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)on1 13021790 GEQWPPQZKVTIPO-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)s2)cs1 13117651 XBOODASAOOEHRD-UHFFFAOYSA-N 475.661 4.214 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)cc1OCC 13120850 UXWNLYQRVXHWEK-UHFFFAOYSA-N 462.550 4.258 0 40 JIAB O=S(=O)(Nc1cc(Cl)ccc1N1CCCCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 13135053 VWVLTHPGNAVEFP-UHFFFAOYSA-N 498.070 4.306 0 40 JIAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(C)c(C)c4)c3)nc2s1 13368555 UJNMUYRESHQUPN-UHFFFAOYSA-N 478.574 4.317 0 40 JIAB Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13505451 HISBEBKLRJTUKQ-AREMUKBSSA-N 456.569 4.275 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506166 QHADMRYIZXPMGS-VWLOTQADSA-N 475.614 4.307 0 40 JIAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506845 PAZBRXAJTLUVAP-AREMUKBSSA-N 487.556 4.045 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 13714935 CFFKIBZZAWMDPR-HXUWFJFHSA-N 466.987 4.480 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(Cl)c1 14279360 BTVOJWDKYJJZHO-UHFFFAOYSA-N 480.790 4.340 0 40 JIAB CCOc1cc(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OCCOc1ccccc1 15514497 JKPQUQFEEGNCJI-UHFFFAOYSA-N 484.574 4.046 0 40 JIAB C[C@H](OC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)Nc1sccc1C(N)=O 15803478 FRLNZEPJKJOYNV-ZDUSSCGKSA-N 463.490 4.385 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(-c3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 15982209 LRWHXYKOAMVRES-LJQANCHMSA-N 455.514 4.335 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)[C@H]2c2ccccc2OC)cc1 16019828 RFJYLEROYBHWNG-NBGIEHNGSA-N 470.529 4.125 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N3CCN(C(=O)c4cccs4)CC3)[C@H]2c2cccs2)cc1 16694913 GSFIMRKJOXCIOX-CVDCTZTESA-N 479.627 4.197 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 16890459 GACURAZEYOYOCZ-UHFFFAOYSA-N 464.591 4.343 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)Nc1cc(Cl)ccc1-n1cncn1 17828610 VLPBGTMUOURBEQ-UHFFFAOYSA-N 453.911 4.148 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)cc1 18104793 IYJVFWRPRHEPGX-UHFFFAOYSA-N 463.559 4.199 0 40 JIAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)c1ccc2c(c1)NC(=O)CO2 19298677 ROCFVMDHGGZAFU-CQSZACIVSA-N 483.981 4.215 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935546 CPRMGDAFLXGHOK-OAHLLOKOSA-N 469.028 4.103 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)cc12 19941691 HQYXKCCXDYAOQP-MHZLTWQESA-N 494.574 4.467 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)NCc1ccc(F)cc1 20024674 ZMYRIHIWRSHXJV-UHFFFAOYSA-N 452.551 4.216 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20044538 AHDKYPGNPUCNSB-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CCOC(=O)c1c(C)nc2c3c1N=C1C(=C(N)c4cc(OC)ccc41)[C@]3(OC(C)=O)c1ccccc1-2 20111548 JKDCIJLTCYWMHI-MUUNZHRXSA-N 481.508 4.180 0 40 JIAB biogenic Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1Cl 20234700 HVHVVYIUNUJVFF-UHFFFAOYSA-N 458.923 4.211 0 40 JIAB Cc1ccc(-n2c(O)c([C@H]3NCCc4c3[nH]c3ccccc43)c(=O)n(-c3ccc(C)cc3)c2=O)cc1 20610637 ITQJVFHIDFFYEW-AREMUKBSSA-N 478.552 4.027 0 40 JIAB biogenic C[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCCc1ccccc1 21644650 XXGFKJWYNKKQLW-MBSDFSHPSA-N 468.582 4.498 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(CC)CC2)sc(C)c1-c1ccc(Cl)cc1 22927732 YOEHRJXHBZYKTE-UHFFFAOYSA-N 450.004 4.130 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929504 KLOSRDKYVHPBFJ-AREMUKBSSA-N 489.023 4.291 0 40 JIAB CC(C)n1ncc2c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc(-c3ccco3)nc21 23745629 DUOZSPXKIBASAK-FQEVSTJZSA-N 465.579 4.137 0 40 JIAB O=C(C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 25265168 CWDAXHRWHKKBAZ-GOSISDBHSA-N 476.547 4.041 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCc2ccccc2C1 26109961 IBRBSCQWCSRZCS-LJQANCHMSA-N 467.418 4.120 0 40 JIAB C[C@H](OC(=O)c1cccc(OC[C@H]2CCCO2)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 26443920 WBWZUSBVJJOURI-YADARESESA-N 452.551 4.419 0 40 JIAB COc1ccc(-c2noc(-c3sc(NC(=O)COc4ccccc4OC)nc3C)n2)cc1 31814255 IPCUVVHWKUWDBH-UHFFFAOYSA-N 452.492 4.203 0 40 JIAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccc2c(c1)OCO2 32127446 AANMKYHZDYOKRR-UHFFFAOYSA-N 465.922 4.238 0 40 JIAB Cc1cc(NC(=O)CCN2c3ccccc3Sc3ccccc32)n([C@H]2CCS(=O)(=O)C2)n1 32772395 WNLLUIWAKQRRDC-KRWDZBQOSA-N 468.604 4.183 0 40 JIAB C[C@@H]1CN(c2ccc(CNC(=O)c3cc(-c4ccncc4)nc4ccccc34)cn2)C[C@@H](C)O1 32931465 HFROOCRWTFYBDW-RTBURBONSA-N 453.546 4.235 0 40 JIAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 33937312 DGKIKIAKZDCIHA-ILBGXUMGSA-N 494.640 4.378 0 40 JIAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCC[C@@H]3CC)c2=O)cc1 34859983 HOCWKDPUVBFUDY-SFHVURJKSA-N 469.607 4.021 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C(=C\c1cccs1)c1cccs1 35238592 UMQBQVDCIZOHGF-JXAWBTAJSA-N 490.628 4.018 0 40 JIAB O=C(CC[C@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(OCc2ccccc2)cc1 36597194 NSLBWYGEHMZMIC-JOCHJYFZSA-N 487.512 4.038 0 40 JIAB O=C(CCCCN1CCN(C(=O)c2ccccc2)CC1)Nc1c2c(nc3c1CCC3)CCCC2 39929886 OEGVMVCGKMSDHI-UHFFFAOYSA-N 460.622 4.016 0 40 JIAB CCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1 39985337 BXWGACISQTVOAF-UHFFFAOYSA-N 465.291 4.117 0 40 JIAB COc1ccc(CCC2CCN(C(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)CC2)cc1 40023348 KTGYJIJCTVCPKX-UHFFFAOYSA-N 488.625 4.494 0 40 JIAB Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccc5c(c4)OCO5)cc3)cc(=O)n2o1 41089728 ARIFPGPBYVYCHP-UHFFFAOYSA-N 450.476 4.261 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1N1CCCC1=O 44846858 IYWCMFNHHMFKST-UHFFFAOYSA-N 450.560 4.213 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 44872022 IDARKTZHVMTBLE-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB CC(C)c1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1 57426738 PMJWSAZOIHIIOM-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57530868 WAYPLHQEYQKWAV-XUZZJYLKSA-N 490.608 4.332 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 62649341 BXQYEWBLYDWSNK-UHFFFAOYSA-N 474.948 4.268 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O 67218607 ZFTCEFNILWQPGM-UHFFFAOYSA-N 477.439 4.319 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccc5c(c4)OCCO5)nccn3n2)cc1 67290505 YSRBAVRVTNSVAB-UHFFFAOYSA-N 462.531 4.297 0 40 JIAB O=C1[C@H]2[C@@H](Sc3[nH]c(=O)sc3[C@@H]2/C=C/c2ccco2)C(=O)N1c1ccc(Br)cc1 100848282 DRSNLTDTARXFPZ-LDPPUTLGSA-N 489.372 4.253 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(NC(C)=O)ccc21 100873664 DICZHAJWVUGQHP-UZYVYHOESA-N 468.398 4.263 0 40 JIAB CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1CC[C@H]2C1=C(C)C 102646808 ZOWFYCUQIGXTKQ-QBQAKCNGSA-N 451.350 4.159 0 40 JIAB CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)C1=O 104307662 WOTNYBZHYSVSHD-QWURTARCSA-N 492.526 4.418 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 216403485 DBZIDOMLJGOTIA-CYBMUJFWSA-N 478.920 4.401 0 40 JIAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 222906278 PEHJCRPTJNSMCT-QGZVFWFLSA-N 461.400 4.157 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2nnc(-c3ccccc3)s2)S(C)(=O)=O)cc1Cl 222912793 NPJUFDSCDZYAIR-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB CSc1nnc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)s1 223557259 VLKMXPMCIBIDGK-UHFFFAOYSA-N 462.622 4.095 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 223625913 AWQNNKZFJUCEAD-OAQYLSRUSA-N 454.567 4.079 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2Cl)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224755629 SDLFJDZUQYKEAX-UHFFFAOYSA-N 476.957 4.384 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCC1CCCCC1)c1ccc(Br)c(Cl)c1 224869811 XESMWZDKESACPP-UHFFFAOYSA-N 465.841 4.345 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1 225644000 LTZWWVGQHISILN-XXBNENTESA-N 486.634 4.295 0 40 JIAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 225901596 BTIPBAICGAPUFA-SHQCIBLASA-N 469.585 4.009 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226013634 FEXWBFWYMKBKFP-STQMWFEESA-N 467.517 4.193 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 226051379 APMUWKSLEJAYJY-UHFFFAOYSA-N 465.413 4.332 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](Cc3ccc4ncccc4c3)C2)n1 257209076 BOVXITHWTFVPQT-FQEVSTJZSA-N 453.546 4.316 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](Cc3ccc4nccn4n3)CC2)cc1NCc1ccncc1 257225128 FEZKJDUYPJOOPO-FQEVSTJZSA-N 470.577 4.230 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)[C@@H](Cc1ccc(F)cc1)c1ccccc1 257265317 LYEGAEUUCMTUQW-FQEVSTJZSA-N 462.340 4.420 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 260408776 LZSXIKIUYOOKMU-CJFMBICVSA-N 466.603 4.454 0 40 JIAB CC[C@H](NC(=O)[C@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260935017 OASNSSIZRMACIJ-ZEQRLZLVSA-N 458.624 4.386 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 408681865 USXHKFZPSKTVEM-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408878899 DOMKDTSRDNTDML-JKALPCAWSA-N 488.396 4.126 0 40 JIAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)C1 408980765 XGEZEOUWLHDUBT-IBGZPJMESA-N 470.577 4.341 0 40 JIAB CCc1nnc(NC(=O)CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@H](c3ccccc3)N2)s1 408992641 UNWOTYNGQQOUBQ-NRFANRHFSA-N 492.630 4.385 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 409057207 UVSPVGCITNYJAK-IQUGWNQFSA-O 483.773 4.119 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 409057780 LAFCOOSAIGCZJE-QGZVFWFLSA-N 491.824 4.133 0 40 JIAB CCOc1cc(OCC)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 409106123 QKCGACQISFTVHC-LZYBPNLTSA-N 472.357 4.234 0 40 JIAB Cc1ccccc1N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1 409134975 QKNSQSSEEQBZCC-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB CCCCCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409319464 GSSYIIKZDIWLEP-UHFFFAOYSA-N 467.429 4.255 0 40 JIAB C[C@H]1CC(C)(C)N(C)c2cc3oc(=O)c(C(=O)CSc4nnnn4-c4ccccc4)cc3cc21 584906186 HTUGQZSSDRRJIY-HNNXBMFYSA-N 475.574 4.466 0 40 JIAB CCc1nccn1CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OC 585272378 SQIVSAJVWRPMKU-NDEPHWFRSA-N 497.611 4.468 0 40 JIAB Cc1ccn(CCCOc2ccc(CN3CCC(O)(COc4ccccc4F)CC3)cc2)n1 585274229 UPIPPUAKQGMJLK-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB COc1ccc([C@H](NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)C(C)C)cc1 604419214 OCNDJHYQUMKZJQ-FTJBHMTQSA-N 469.541 4.324 0 40 JIAB CN1CCCCN(S(=O)(=O)Cc2cc(F)cc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562627 VYGXXMSKSVTMNO-VWNXMTODSA-N 492.588 4.353 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21 643574445 XPBDVPJRBYVLSI-UHFFFAOYSA-N 492.664 4.245 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3ccc(F)cc3F)CC2)C(=O)N1 643581653 ZLVDPHUQCDOBLK-FQEVSTJZSA-N 499.602 4.435 0 40 JIAB COc1cc2oc3ccccc3c2cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)cc1 628532 NLDWCWICPNXTJH-UHFFFAOYSA-N 452.532 4.187 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1I 670562 NLMCJRVAHHNOCV-UHFFFAOYSA-N 484.359 4.108 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc4c(c2)OCO4)N3)cc1 793201 USQHXSYEPPEWKN-JXFKEZNVSA-N 474.439 4.211 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2Cc2ccco2)c1C 902857 YMTHPZJCIVHCPY-UHFFFAOYSA-N 452.536 4.117 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2)c1 1089432 SSEWKZHBFDHAPH-UHFFFAOYSA-N 463.559 4.366 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374346 MDZMNPOWNCINSF-QHCPKHFHSA-N 460.582 4.432 0 40 JIAB O=C(c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3)N1CCN(c2ccccc2)CC1 1413597 HHKRLXMSSDMZGK-UHFFFAOYSA-N 477.490 4.476 0 40 JIAB CCOC(=O)[C@@](Nc1cccc(C(F)(F)F)c1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F 2207896 YFDQNDZFCYFUFH-QGZVFWFLSA-N 484.418 4.226 0 40 JIAB COc1cc(Br)cc2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c(=O)oc12 2707877 SJMKIKLFCPNXKN-UHFFFAOYSA-N 471.351 4.143 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccncc1 3220339 PFIFGODMVMQTGA-UHFFFAOYSA-N 461.975 4.160 0 40 JIAB CN(C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)C1CCCCC1 3242934 JUOJWZHPGXJGGK-UHFFFAOYSA-N 496.988 4.252 0 40 JIAB O=C1COc2ccc(C(=O)COC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2N1 3525637 NDZFJIDYUMIKRX-PKNBQFBNSA-N 485.521 4.371 0 40 JIAB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1 8433342 CNUPLXXIAHJYQI-QHCPKHFHSA-N 496.951 4.019 0 40 JIAB CCOc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1cccs1 8448854 KYTMIRFKTASEAC-FQEVSTJZSA-N 469.588 4.270 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N(C)Cc2ccsc2)nnc1N1CCCCC1 8724637 GZSKUFNBJRIBGU-UHFFFAOYSA-N 457.625 4.078 0 40 JIAB CCc1cccc2c(C3=CCN(CC(=O)N(c4ccccc4)[C@@H]4CCS(=O)(=O)C4)CC3)c[nH]c12 8750191 UMMXIRMEKNDFSE-HSZRJFAPSA-N 477.630 4.040 0 40 JIAB COc1ccc(OC)c(-c2nc(C(=O)NCCCn3ccnc3)cc3c2[nH]c2ccccc23)c1 8789023 KPZGLHMGUMZXHE-UHFFFAOYSA-N 455.518 4.417 0 40 JIAB biogenic COc1ccc([C@@H](CNC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 8985675 QCGAOIQCIWMKQD-JOCHJYFZSA-N 473.573 4.134 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9456514 YDQDDYOPUHFVOA-QGZVFWFLSA-N 456.391 4.205 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Br)cc1 9461332 GGIJVEFXSTWOIQ-QGZVFWFLSA-N 492.373 4.122 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccc(C(C)C)cc1)[C@H]1CCS(=O)(=O)C1 9463050 KWDPTVPOPLKFNE-NRFANRHFSA-N 450.000 4.367 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccnn3C3CCCC3)nnc2-c2ccncc2)cc1 9469171 OJYHNVZDDGMKIH-UHFFFAOYSA-N 475.578 4.380 0 40 JIAB Cc1cc(SCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)nc2c(C)cccc12 9498320 PLGOYLSXWRODLT-HXUWFJFHSA-N 454.617 4.160 0 40 JIAB C[C@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)N[C@H](C)c1ccccc1 9534230 HKORBRVHXFTDSM-RYRKJORJSA-N 483.659 4.484 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2CC)sc2c1CCC2 9540368 LWCAHPRHMKSSMU-UHFFFAOYSA-N 462.622 4.484 0 40 JIAB Cc1ccc(N(CCC(=O)Nc2ccccc2N2CCOCC2)S(=O)(=O)c2ccc(C)cc2)cc1 9562263 KPMBTVXWHMVQBA-UHFFFAOYSA-N 493.629 4.364 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CCS[C@H]4c4ccccc4F)C3=O)ccc2c1 9609986 JYTHZMLMUREJEE-JYFHCDHNSA-N 493.560 4.029 0 40 JIAB O=C(N[C@@H](CC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1)c1ccccc1Cl 9727759 HFSPHNJTWVSNIR-DEOSSOPVSA-N 475.976 4.186 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1 9912469 IJBNUUYBSMFOSK-UHFFFAOYSA-N 457.602 4.194 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10208451 ORVYZLVEHDQUFA-UHFFFAOYSA-N 491.419 4.131 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10313890 UYHJUZVEGHNBIZ-QGZVFWFLSA-N 480.030 4.362 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3C[C@H]2C)cc1 10327092 RBFTZSBGYFRXDO-OAQYLSRUSA-N 475.614 4.097 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 11076216 GCWOZGFBVLYXMG-RUZDIDTESA-N 463.603 4.335 0 40 JIAB CC(C)(C)NC(=O)COC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 11517643 KCYISVXCKXXFHA-UHFFFAOYSA-N 460.509 4.357 0 40 JIAB C[C@@H]1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1 11726556 RDUBQIILWVLXMB-QGZVFWFLSA-N 463.628 4.400 0 40 JIAB CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)nc1O 12009008 QOBDBEMVNATDNE-UHFFFAOYSA-N 489.532 4.230 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(C2CC2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)no1 12491789 QPMYXEMXQURMFO-OAQYLSRUSA-N 460.962 4.002 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3ccc(Nc4ccc(OC)cc4)cc3)cc2C1=O 12551270 HRBFRTNFBYQIAS-UHFFFAOYSA-N 459.502 4.324 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccc1OC(C)C 12551954 SOGLBUFVRWDEMF-UHFFFAOYSA-N 461.565 4.230 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12745909 KUVXXXJRWVUMPQ-UHFFFAOYSA-N 490.940 4.371 0 40 JIAB O=C(c1ccc(SC(F)(F)F)cc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 12774532 XISYROZEPMERJC-UHFFFAOYSA-N 454.499 4.368 0 40 JIAB CC(C)CN(Cn1nc(Nc2cccc(Br)c2)sc1=S)[C@@H]1CCS(=O)(=O)C1 12823133 RDORFIJKHWUQTP-OAHLLOKOSA-N 491.502 4.283 0 40 JIAB CC(C)c1ccc(-c2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)cs2)cc1 12824126 ANFPMDRMSCTYLT-UHFFFAOYSA-N 471.604 4.207 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)N[C@H](Cc1ccccc1)c1ccccc1 12948180 PLTUUIJQOPWPIL-FTJBHMTQSA-N 496.563 4.264 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 12993023 WOJPGBRISCNPKX-QFIPXVFZSA-N 478.561 4.128 0 40 JIAB C[C@@H](NC(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 13134092 CUSZMUIYVIALTD-ASXFNGKXSA-N 461.002 4.114 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)CCCOc2cccc(Br)c2)c1 13157859 VUIPGUCBMDUIJI-OAHLLOKOSA-N 480.355 4.046 0 40 JIAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13505805 IFADRMVBHOSPGC-AREMUKBSSA-N 489.576 4.238 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1 13576580 QRKPERBQZIEQJL-UHFFFAOYSA-N 454.552 4.219 0 40 JIAB COc1cccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)cc2)c1 13672256 VPGJPAKHCYZXLH-LJQANCHMSA-N 450.560 4.177 0 40 JIAB O=C(NCCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)c(Cl)c1 13968197 RYDHUOVGIFQCPP-UHFFFAOYSA-N 475.203 4.488 0 40 JIAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)Nc1sc2c(c1C(N)=O)CCC2 14128558 STLLBKYSWNQABK-ZETCQYMHSA-N 489.932 4.170 0 40 JIAB CCOc1cc2c(cc1NC(=O)C1CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC1)O[C@@H](C)C2 14183395 TUYBRBHARHAMOR-SFHVURJKSA-N 498.645 4.327 0 40 JIAB O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(Cl)s1 15925331 KPZUOSOBFVAXIY-UHFFFAOYSA-N 477.007 4.051 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)ccc1C 16259256 QTTXBRJUFJJDBM-DEOSSOPVSA-N 493.629 4.371 0 40 JIAB O[C@H](COc1ccc(OC[C@H](O)CN2CCCc3ccccc32)cc1)CN1CCCc2ccccc21 16676092 XJJBGLFKQBAWFV-WMPKNSHKSA-N 488.628 4.072 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 17051440 CNXXGLRRDJNKRV-FQEVSTJZSA-N 490.585 4.336 0 40 JIAB CCN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930420 XCXVPDSOMDZSNQ-UHFFFAOYSA-N 468.856 4.156 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1 19930826 WPAFRZALZCMVIK-MBSDFSHPSA-N 456.995 4.415 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cc(C)ccc2C)cc1 20235099 SFGUHRSVXHOSGY-UHFFFAOYSA-N 452.532 4.144 0 40 JIAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 20454339 SMISTWRGCFNMRY-UHFFFAOYSA-N 476.551 4.375 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4cccc(Cl)c4)nnn3c3ccsc23)cc1 20516495 NWDAPPAMHRKFES-UHFFFAOYSA-N 485.978 4.446 0 40 JIAB CCc1ccc(N(C(C)=O)c2nc(COC(=O)c3[nH]c(C)c(C(=O)OC)c3C)cs2)cc1 21465422 PJLOHIDKIXPZBT-UHFFFAOYSA-N 455.536 4.479 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)cc1OCC 21782773 KHSQZWLJMIANIJ-DEOSSOPVSA-N 451.523 4.080 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 22343592 FWWBPJRZMGWKTC-XMMPIXPASA-N 468.575 4.167 0 40 JIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 22529331 XXVVPLNOHVZNHM-UHFFFAOYSA-N 450.402 4.426 0 40 JIAB CCNC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)c2ccccc2n3CC)ccc1OC 26112159 HSYXXMIVONJFOP-UHFFFAOYSA-N 451.548 4.374 0 40 JIAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 26687970 ALCRUUSLPYEUSK-DEOSSOPVSA-N 488.569 4.371 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640819 AMPOXDDAVFHKIM-RTBURBONSA-N 469.415 4.471 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1)N2c1cccc(Cl)c1 32640885 NDJGFFFUZDWSRS-DLBZAZTESA-N 471.829 4.378 0 40 JIAB COc1ccc(-c2noc(-c3cn(CC(=O)NCc4ccc(C)cc4)c4nc(C)ccc4c3=O)n2)cc1 33284147 UUHBIOSPXFKJNK-UHFFFAOYSA-N 495.539 4.055 0 40 JIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccc(Cl)cc1Cl 33797521 WCLHOPRRGXSPGW-VIFPVBQESA-N 456.178 4.283 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)c(OCc4ccccc4)c(OC)c3)C2=O)o1 34835331 HABZCKNYEMZHME-ODLFYWEKSA-N 496.903 4.400 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(c2ncnc3sc4c(c23)CCC4)C1 40149388 FCPJZGNTRHZASC-LBPRGKRZSA-N 458.385 4.193 0 40 JIAB O=S(=O)(NC[C@H](c1c(F)cccc1Cl)N1CCCC1)c1ccccc1Br 48342379 GXRNXTXNQRSWEB-MRXNPFEDSA-N 461.784 4.357 0 40 JIAB CCn1c(CN(C)Cc2cccc(Cl)c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 58169728 WJNPATVPAMQZFI-UHFFFAOYSA-N 455.411 4.245 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)cc1 96815102 SIPHZJUTEWONRN-OQKWZONESA-N 456.506 4.052 0 40 JIAB COc1ccc(C(C)=O)cc1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O 96817413 LSWZTBCJYRGBEE-CIAFOILYSA-N 484.599 4.015 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 107741863 KGSYAVQHMSTDHX-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 113936249 SHDAYLVNYLVOMJ-UHFFFAOYSA-N 454.548 4.398 0 40 JIAB C[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Oc2ccccc2)cc1 139089831 QPGRGYJGQALLCH-OXQOHEQNSA-N 473.533 4.006 0 40 JIAB COc1cc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](CC(=O)O)(C5)C4)c(=O)c2Cl)cc(OC)c1 217491395 USRKWDOYCPYHAD-NBSXXTPDSA-N 473.957 4.428 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3cccc4ccccc34)s2)c1 223168210 XGJLRRXQPXFNDJ-UHFFFAOYSA-N 466.588 4.163 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223329833 GRAGZMNOIZJDGT-CDNPAEQRSA-N 463.559 4.280 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223452161 ULJAVJUSCIHWNS-HSZRJFAPSA-N 473.573 4.142 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 223705978 GMFCGAAOHYNPCJ-UHFFFAOYSA-N 479.042 4.233 0 40 JIAB COc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224099151 UOGAVAVUHCNLJP-NRFANRHFSA-N 452.595 4.373 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224878292 SYQSTRHARWXKTR-INIZCTEOSA-N 450.866 4.422 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225220565 WFHAKAPKPKPFRH-OAHLLOKOSA-N 477.077 4.431 0 40 JIAB CC(C)(C)n1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225391145 MTQLPOVYTUKTSL-RTWAWAEBSA-N 469.636 4.187 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1 225660137 HBXQFUDZVJVNJR-UIOOFZCWSA-N 498.612 4.277 0 40 JIAB CC[C@H](C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCN(C)CC2)CC1)c1ccccc1 257244903 INHVAWYTZKSQAJ-SANMLTNESA-N 495.639 4.171 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1c(C)nc3ccccc31)[C@H]2Cc1ccccc1 257246576 IUSPPSWTLDLTSS-AFBVCZJXSA-N 470.617 4.346 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)c2)n1 257284563 PDDRCYPQNZCIOC-QQNWGBJXSA-N 456.590 4.374 0 40 JIAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccccc4CN4CCOCC4)C3)n2)c1 257313216 URKWJSYEUCKJCY-HSZRJFAPSA-N 472.589 4.429 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)c2ccc3c(c2)nc(C)n3Cc2ccccc2)cc1 257336540 YOWZSLSWONQIAT-UHFFFAOYSA-N 457.530 4.171 0 40 JIAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC1 408635928 JSXKAXLTVPODHU-UHFFFAOYSA-N 498.523 4.230 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1C(F)(F)F 408644941 JBNCXEWTFNZXGG-UHFFFAOYSA-N 465.449 4.204 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1 409171990 AISNRKOIYSLAFF-UHFFFAOYSA-N 474.970 4.345 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccc(C)cc1 409271132 JZPYTIUYZMIRLL-UHFFFAOYSA-N 460.502 4.424 0 40 JIAB C[C@H]1Sc2ccc(C(=O)Nc3cc(NC(=O)CN4CCCC[C@H]4C)ccc3F)cc2NC1=O 515699590 REJMULPIHHDOGF-HUUCEWRRSA-N 470.570 4.324 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCCN1CCCC1=O 585281416 JBIZEMFTULLAFE-UHFFFAOYSA-N 496.648 4.109 0 40 JIAB O=C(N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 614411496 LTAYFVUUEYKFGK-GOSISDBHSA-N 471.511 4.384 0 40 JIAB CCn1cc(C(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)c(C)n1 643558481 OADYSTASEXHWNK-UHFFFAOYSA-N 452.599 4.207 0 40 JIAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)COc3cccc(N(C)C)c3)CC2)C(=O)N1 643562202 GNKKEFYXTLHKQC-QFIPXVFZSA-N 493.648 4.050 0 40 JIAB COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C([O])=C(CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3 1560410207 LLSYXSZRWMDKQQ-SFTDATJTSA-N 468.574 4.342 0 40 JIAB O=C(N[C@@H]1CCc2nc(-c3ccc(F)cc3F)cn2C1)c1nc(C(F)(F)F)n2c1CCCC2 1615612711 LSIZOXSODFLVRQ-CYBMUJFWSA-N 465.426 4.125 0 40 JIAB O=C(Nn1c(SCC2CCCCC2)nc2ccsc2c1=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 1889056392 BLBDEPCVWIITKK-IBGZPJMESA-N 496.658 4.249 0 40 JIAB COc1ccc(OC)c(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3ccccc3OCC2)c1 2037980905 MUIRLMBXEYRGJS-HFZDXXHNSA-N 482.621 4.246 0 40 JIAB COc1ccc(C(=O)Nc2c(C(=O)N(C)Cc3ccco3)cnn2-c2ccccc2C)cc1OC 644301 CXFLJTGPCQKTCB-UHFFFAOYSA-N 474.517 4.315 0 40 JIAB COc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)n2C)c1 687493 ZNNYEZWIPFJBMU-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)c1C 719376 LAJAPLIVQJTQTG-UHFFFAOYSA-N 470.664 4.315 0 40 JIAB O=C(Nc1cccnc1Cl)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 721111 BATUDIHYQZSKGC-UHFFFAOYSA-N 461.787 4.445 0 40 JIAB O=C(O)c1cccc(NC(=S)N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 836796 LSWFJRFOZFJWDX-HNNXBMFYSA-N 481.188 4.451 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)C1CCCC1 888210 ADMRRLUKOXVSGY-RPBOFIJWSA-N 464.562 4.103 0 40 JIAB CC(C)c1ccccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941703 ROQAMMOQVMWLJD-XMMPIXPASA-N 470.525 4.199 0 40 JIAB O=C(c1ccc(Cl)cc1)C(Br)(Br)n1ncc(Cl)c(Cl)c1=O 1405541 JYMJOGISIGDZTB-UHFFFAOYSA-N 475.351 4.487 0 40 JIAB Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1C(=O)NCCCn1ccnc1 2192886 UCBZSJWWODQPQS-UHFFFAOYSA-N 462.863 4.394 0 40 JIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 2632095 KRZDKMMRBZYVMA-UHFFFAOYSA-N 453.527 4.139 0 40 JIAB Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1C 3359751 GEPPJHSXFAORGF-UHFFFAOYSA-N 478.932 4.100 0 40 JIAB O=C(C[C@H]1C(=O)Nc2ccccc2N1CC(=O)Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1 3373327 VVOQDJOHPIFLFP-NRFANRHFSA-N 498.461 4.380 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 3497001 KBQISEXCQHJTOV-UHFFFAOYSA-N 457.865 4.464 0 40 JIAB COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc(F)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 8656070 OWZJVOYADMZDSO-PVUOONDNSA-N 493.487 4.365 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)c2cccc(Cl)c2)c(=O)[nH]c(=O)n1Cc1ccccc1 8898530 RGURLUMEFXTPJQ-UHFFFAOYSA-N 478.980 4.358 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3N3CCCC3=O)c2)cc1 9217766 WYFIGSFDDSUEBQ-UHFFFAOYSA-N 479.558 4.265 0 40 JIAB CN(CC(=O)NCc1ccco1)C(=O)CSc1nnc(-c2sc3ccccc3c2Cl)o1 9222604 NBQCCCGFPZUZMG-UHFFFAOYSA-N 476.967 4.065 0 40 JIAB COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1 9349008 GJIQNRKTZUBYSJ-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 9380888 PJKRSLKJOKXIKW-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB COC(=O)CSCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(C)cc1 9443952 NHFKEYCCGYAXMJ-LJQANCHMSA-N 461.381 4.341 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)[C@H]1CC(=O)N(Cc3ccco3)C1)oc1ccccc12 9493638 YNZOBJKJPFTATR-HOTGVXAUSA-N 476.485 4.107 0 40 JIAB CCCN1C(SCC(=O)Nc2ccc(Br)cc2F)=NS(=O)(=O)c2ccccc21 9530263 GAVWDVNINAXUQQ-UHFFFAOYSA-N 486.388 4.235 0 40 JIAB O=C(CCc1ccc(F)cc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9550376 XJQBYKHVASZEDD-UHFFFAOYSA-N 470.522 4.359 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O[C@@H](C)c1nnc(-c2ccccc2)o1 9645596 HXRGMHKCJDGRRM-KRWDZBQOSA-N 455.536 4.138 0 40 JIAB COc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N(C)Cc1ccccc1 9729231 BGJGSQNGKJBULU-UHFFFAOYSA-N 492.519 4.465 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1cccc(Br)c1 10059159 GGXARRBJIZNVRI-DEOSSOPVSA-N 480.314 4.185 0 40 JIAB CCc1cccc2c(C(=O)CSc3nnc4n(CCCOC)c(=O)c5ccccc5n34)c[nH]c12 10266260 WXRSFVTXSUKMEZ-UHFFFAOYSA-N 475.574 4.099 0 40 JIAB C[C@H](C(=O)NCCSCc1ccccc1F)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 10281785 OMQWYFUYVFBUME-CYBMUJFWSA-N 479.426 4.337 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2cc(C)ccc2OC)c1 10299988 SOWXKVSPHXHHCA-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 10330373 XXRSOGGKDNHTGA-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB COCCN(Cc1cccs1)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C 10614172 OZTHQSKCKDJQBM-UHFFFAOYSA-N 485.656 4.491 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)C1CCN(c2nc3ccccc3o2)CC1 10823296 QRZNSKKEXBXJHK-UHFFFAOYSA-N 458.356 4.474 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c(C)c1 12487215 VDKIUMMILKCHHW-SANMLTNESA-N 485.540 4.310 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)c1 12761134 HUPBRJMEAVULDH-SANMLTNESA-N 477.630 4.469 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccccc1Cl 12856419 VURSNXULXIPONT-UHFFFAOYSA-N 497.960 4.499 0 40 JIAB COc1cccc(CN(C)C(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)c1OC 12925764 LAXSPTWJRHCHPZ-FQEVSTJZSA-N 476.573 4.376 0 40 JIAB COc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)cc1 13030580 MLBDBKNBQXYSJI-AREMUKBSSA-N 477.609 4.115 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)N4CC(=O)Nc5ccccc54)n12)CC[C@H](C)C3 13499854 DSUVAAFRJDJCSD-ZDUSSCGKSA-N 492.630 4.104 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3cccc(C)c3C)CC2)cc1 13504918 LCUDVJCISKHBIL-HHHXNRCGSA-N 468.605 4.258 0 40 JIAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13507075 VONBXDJQLIUMBH-AREMUKBSSA-N 473.573 4.405 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1F 13508221 PEDXYYMZYUBDMK-VWLOTQADSA-N 492.551 4.075 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)c1 13564475 VEJDLBXOJXHOKN-HSZRJFAPSA-N 463.603 4.476 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC 13567498 KAFRPDZDCGBMBC-MRXNPFEDSA-N 471.966 4.217 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCCC3)cc2)cc1 13585531 GHQQZFSJNXFQSV-UHFFFAOYSA-N 464.587 4.392 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2C)cc1 13677923 ZCUBVUJQGNDFPW-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(F)cc4)o3)c(=O)n2[C@@H]1c1ccccc1 13801408 AWFSQRGYRDEXCB-WLGHQHAYSA-N 488.540 4.197 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)c2ccc(C(=O)OCC(=O)c3cccs3)cc2C1=O 13856599 ROBIEJDOCCQIFS-UHFFFAOYSA-N 455.875 4.250 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 14247333 QJJYOBIDRWUDSU-XMMPIXPASA-N 467.591 4.010 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 16641579 SLWLUFAPABQNIS-UHFFFAOYSA-N 482.381 4.357 0 40 JIAB COc1cc(OC)cc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccccc3)n2)c1 16846404 PJBXHASKKVJMQJ-UHFFFAOYSA-N 457.533 4.307 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)c1 16902700 FSIXFDIGLAWQAQ-FPOVZHCZSA-N 457.530 4.005 0 40 JIAB Cc1ccc(-n2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccccc3c2=O)nc1 19357495 HWTSWNSEEBDGKR-UHFFFAOYSA-N 461.934 4.043 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(c4ccccc4)CC2)c2ccccc23)cc1C 19831015 ZPSANACSGBAMLX-LJAQVGFWSA-N 498.652 4.363 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1C 20008704 ZWRTZFYAUUGUJE-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2cccc(C)c2)cc1 20107881 ANZQETRDXAKRMF-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 20574078 KWUXTFLEJJUJFO-AREMUKBSSA-N 475.545 4.361 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCCc2cc(S(=O)(=O)NCCc3ccccc3)ccc21 20766334 YIOIMQCITUFVNQ-UHFFFAOYSA-N 454.979 4.454 0 40 JIAB O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1cc(I)ccc1Cl 21124802 HIJRLUFHXICICJ-UHFFFAOYSA-N 481.706 4.363 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22429019 CSSDJFWYZDUBRZ-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929476 VEMSCUJFGUGQHP-SANMLTNESA-N 460.626 4.078 0 40 JIAB C[C@@H](Nc1ccc(NC(=O)CN2CCOCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 23627530 ZEGFHMLSHWXOIG-HXUWFJFHSA-N 474.561 4.189 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)CC1 23649192 GHTHWHUHMVVWFV-UHFFFAOYSA-N 485.588 4.344 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1Br 23863333 HKTKLGJPRUUXAC-UHFFFAOYSA-N 465.291 4.117 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2c(-n3cccc3)sc3c2CCSC3)N2CCOCC2)cc1 23989896 VADDRLNIPHEWLU-OAQYLSRUSA-N 483.659 4.140 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(F)cc2)N1 27754432 BGTDTPVDGYXASI-CKEIUWERSA-N 451.203 4.079 0 40 JIAB Cc1cccc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)c1C 28231669 UEKDZRLUSGKPGH-DLBZAZTESA-N 453.963 4.079 0 40 JIAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCOCC2)cc1 28291577 NIPWXCKZWMFQQU-OAQYLSRUSA-N 454.954 4.373 0 40 JIAB O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCC[C@H]1c1nnc2ccccn12 29079410 VADFPLVFLKJGDO-KRWDZBQOSA-N 459.510 4.155 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)C1CCN(c2ccc(Cl)nn2)CC1 32421114 BSKRJBLTHLWLEE-UHFFFAOYSA-N 450.852 4.190 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32640354 BJEGHFVDUJMAGZ-ROUUACIJSA-N 484.430 4.015 0 40 JIAB COc1cc(CN(C(=O)CCc2c(C)nc3cc(C)nn3c2C)C2CC2)ccc1OC(F)F 32772480 CWGMXFJXYFZYPG-UHFFFAOYSA-N 458.509 4.388 0 40 JIAB O=C(Cc1cc(Cl)cc2c1OCOC2)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1 32809058 LJENGWGWRVLMGV-UHFFFAOYSA-N 469.752 4.040 0 40 JIAB Cc1nc(-c2ccc(OCC(=O)Nc3ccccc3S(=O)(=O)N(C)C3CCCCC3)cc2)no1 32810236 HHOFUCKJONJVHE-UHFFFAOYSA-N 484.578 4.016 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccc(-n2cccn2)nc1 32902103 GIOQBYDTZPFPFU-HXUWFJFHSA-N 475.892 4.048 0 40 JIAB Cc1cc(SCC(=O)N2CCc3ccccc32)nc2ccc(S(=O)(=O)N3CCCCC3)cc12 33087671 FXUJXSALASGSEE-UHFFFAOYSA-N 481.643 4.399 0 40 JIAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)N1CCN(c2ccc(F)cc2)CC1 33174831 JLAMTSZRXBWTAC-UHFFFAOYSA-N 471.989 4.322 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN1CCN(C(=O)c2ccco2)CC1 35414204 DQGPEIAUHDTKRQ-UHFFFAOYSA-N 495.601 4.198 0 40 JIAB 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O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101344017 ZESFOJLOHYIQFI-MYDTUXCISA-N 473.891 4.241 0 40 JIAB CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OC 110708606 TYYWTQGBJIBNAM-TVHJMYATSA-N 481.636 4.470 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCCN2CCCCC2)cc1 206596009 BZIOYVASRFUUMT-UHFFFAOYSA-N 486.663 4.464 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)ccc1Cl 216355894 MNKZWUGPQVICKF-UHFFFAOYSA-N 493.025 4.130 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1 222703580 QUPFCZLEFPNPDW-SFHVURJKSA-N 466.559 4.243 0 40 JIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223030927 NJIHEVIGGZEIDQ-WOJBJXKFSA-N 457.939 4.312 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2)cc1OC 223443178 WZZYBTUPTAMMGH-PGMHBOJBSA-N 466.559 4.117 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223759864 YJYOMIXCFPWZMZ-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB 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CCC1(CC)C[C@H](NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c2ccccc2O1 224009596 JWZBSADROWGLTC-SFHVURJKSA-N 481.014 4.313 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccccc1C 224119355 UJPHGUBAILAXKK-INIZCTEOSA-N 450.973 4.182 0 40 JIAB C[C@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 224210577 AALBXHFUOJFBBG-SJLPKXTDSA-N 469.434 4.455 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224628393 KZENCZYGUJCYDH-QGZVFWFLSA-N 463.965 4.395 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O 224700690 JEVTZCTYIUHVNX-UHFFFAOYSA-N 482.602 4.169 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224796066 NEUREBZZFIKJCL-JOCHJYFZSA-N 498.476 4.450 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ncc(-c2ccc(Br)cc2)o1 224881606 DLULZFOWSPIVBR-UHFFFAOYSA-N 489.322 4.479 0 40 JIAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224887881 KFRILZNNMMFASW-LLVKDONJSA-N 470.391 4.397 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2OC)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225115263 CVDODXRPPVXMJD-RUZDIDTESA-N 490.600 4.247 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225376751 NMTRXOYQZDOCFI-QHCPKHFHSA-N 473.573 4.142 0 40 JIAB COc1cccc(OC)c1CNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 225843462 IVTFBKLVGAZYIJ-UHFFFAOYSA-N 486.977 4.039 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCC[C@@H]3C)n2)cc1 225931561 UACAFZAHRTVCBI-INIZCTEOSA-N 481.651 4.292 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC2(O)CCN(c3ccccc3F)CC2)cc1 257230492 GCNXGSRZESLNQI-KLJDGLGGSA-N 481.612 4.040 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccc(C(=O)O)c1 257252394 JUQXJVIZIPCQNJ-KAUKRTNFSA-N 460.574 4.390 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(C)c1 260801583 GQPHHQRGEIBPFB-GHTZIAJQSA-N 465.015 4.325 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408545594 WLYSDNVCWWJSQM-RUZDIDTESA-N 463.559 4.444 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 408548753 UNEHBZIXFVMQLX-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408641007 BZBWFYGLDAZTBM-QZTJIDSGSA-N 487.339 4.193 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408654973 RBKAJAYMASBYQR-ORYQWCPZSA-N 452.938 4.452 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1 408664967 ZAAPUIJNPBGUKE-PBFVBANWSA-N 471.340 4.265 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3C)C(=O)[C@@H]2C1 408672021 UWUOHOQTXQKYSR-AKIFATBCSA-N 486.568 4.416 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 409149135 XXGDCZIAVPEZRB-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(Cl)c1OC 409350775 VXKMBWWZPWCLHQ-AUWJEWJLSA-N 486.855 4.450 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cc(Cl)ccc2Cl)cc1 409407889 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40 JIAB COc1ccc2nc(N[C@@H](NC(=O)OC[C@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1 3163993 SLXYBOIPZUJNGQ-MFKMUULPSA-N 454.763 4.318 0 40 JIAB CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O 3248648 WUSSXGRQHVQUQB-UHFFFAOYSA-N 451.367 4.163 0 40 JIAB COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)c1 3422544 ZYTSDMQASDSJBK-UHFFFAOYSA-N 490.931 4.085 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)c1O 3770217 OGWSLQYSPGGGKE-LWUPDDLQSA-N 484.552 4.172 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@H](C)c1ccccc1 6193411 QLDCUYCLMICXKF-GOSISDBHSA-N 480.634 4.036 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1 6578052 RGEYMOFHGZMQHZ-UHFFFAOYSA-N 481.553 4.084 0 40 JIAB CC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)c1 8414041 IKDCPPIAXHXLTK-QGZVFWFLSA-N 455.466 4.426 0 40 JIAB O=C(COc1ccccc1)NCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8708445 RGRIFSWIPYKCBC-UHFFFAOYSA-N 471.435 4.091 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc(C(=O)NC3CC3)c2)[C@@H]1c1ccccc1OC 8744994 BJIFSCKYAUFLCI-DHLKQENFSA-N 463.578 4.306 0 40 JIAB Cc1cc(C)nc(SCC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)n1 8883659 KGWFYDYIWMRDEE-LJQANCHMSA-N 484.965 4.353 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c(F)c1F 8901472 SSPCLQOQCJOJQB-UHFFFAOYSA-N 487.453 4.466 0 40 JIAB O=C(OCc1ccccc1)[C@H]1[C@H]2C=C[C@]3(CN(C(c4ccccc4)c4ccccc4)C(=O)[C@H]13)O2 8922360 MZUNZSJTBGUKTH-XHHBKWMTSA-N 451.522 4.301 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)c2cn(Cc3ccccc3)nc2OCc2ccccc2)n1 9100630 OJQNOWSDMPFPRB-UHFFFAOYSA-N 476.558 4.325 0 40 JIAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccccc3)n2)cc1OC 9129115 OZNWCIDXPYDIGA-UHFFFAOYSA-N 457.552 4.277 0 40 JIAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccccc2)CC1 9222719 LJRRPAOPHQVOAS-RUZDIDTESA-N 488.613 4.064 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9260778 LQIKQMYQSUBLAW-FYJGNVAPSA-N 458.470 4.065 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)c(C)c2)cc1 9356506 QBMNWUCWSGSICL-GOSISDBHSA-N 454.548 4.061 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1 9390197 PLFPWTMJHBVGLV-UHFFFAOYSA-N 475.792 4.198 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@](=O)C3)cc1OCC 9413333 UGDAPXCNNVBGRL-YTTGMZPUSA-N 453.564 4.301 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)N(CC)CC)cc1 9468699 ZIQQWLZIQHBHRD-UHFFFAOYSA-N 455.374 4.131 0 40 JIAB COc1ccc([C@@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc2)cc1 9536002 RVMZXLBKMTVJSV-QFIPXVFZSA-N 458.967 4.118 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCS[C@H]4c4ccccc4F)C3=O)ccc2c1 9609984 JYTHZMLMUREJEE-OZXSUGGESA-N 493.560 4.029 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1N1CCCCC1 9953057 BUSNSUBYODPOHF-UHFFFAOYSA-N 481.626 4.309 0 40 JIAB CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12 10066739 NZGUGUPOGNELPM-UHFFFAOYSA-N 494.617 4.337 0 40 JIAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccccc2F)c(C)c1 10211790 AHHLZEWJQADYHC-UHFFFAOYSA-N 470.522 4.347 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10365623 BZVROVGPYKQQET-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10366885 ORMKFGSIANUKES-QGZVFWFLSA-N 451.548 4.268 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3Br)cc2)CC1=O 10462167 HOGGMDCPFKXYNL-MRXNPFEDSA-N 458.356 4.289 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 12490712 KIFFRAHQNSYOKT-LJQANCHMSA-N 452.429 4.089 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1Br 12548228 PHDAMAZKADGPOI-UHFFFAOYSA-N 499.390 4.495 0 40 JIAB O=[N+]([O-])c1ccc(/C=C2\CCC(/C=N/N=C/c3cccc([N+](=O)[O-])c3)=C2N2CCOCC2)cc1 12562085 FXSPJKPNXRYXPO-CTLDIIBBSA-N 461.478 4.371 0 40 JIAB C[C@H](Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12629830 CBFBYKOXQYOAGN-OXJNMPFZSA-N 490.050 4.319 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c1 12714296 GLBLVEMWRGPUSJ-SANMLTNESA-N 485.588 4.438 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)CC2)cc1 12740931 PJLJWUCFQHQAKX-JOCHJYFZSA-N 456.970 4.225 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 12936060 TXPHPHRFTGPCKV-UHFFFAOYSA-N 471.321 4.322 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13028174 ATQYDHSJEQABRS-HHHXNRCGSA-N 485.563 4.399 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)OCc1cn2cc(Cl)ccc2n1 13062748 CTWXHMLPGPQAAX-SNVBAGLBSA-N 496.294 4.070 0 40 JIAB O=C(OCc1c(F)cccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 13141483 RSUNPUBQXOJBAE-UHFFFAOYSA-N 482.744 4.164 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(/C=C/c3ccccn3)c2)c1OC 13262318 GYZBTTFIHJSJFO-WGDLNXRISA-N 466.515 4.168 0 40 JIAB CCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccc(C)cc2)CCCC3)CC1 13503263 GSECQLPNDVMMMV-UHFFFAOYSA-N 468.619 4.380 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(C)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504942 VVPFVHBIQBHFTQ-AREMUKBSSA-N 472.568 4.089 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1F 13506617 RVYCIOPBYRVDBO-RUZDIDTESA-N 495.526 4.429 0 40 JIAB O=c1nc(C(F)(F)F)cc(/C=C/c2ccc(/C=C/c3cc(C(F)(F)F)nc(=O)[nH]3)cc2)[nH]1 13549774 TYVTXRCINABLFO-KQQUZDAGSA-N 454.330 4.232 0 40 JIAB O=C(NCc1ccccn1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13691421 FGYBXTOISHTZPF-UHFFFAOYSA-N 458.952 4.076 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4ncc(C)s4)cc3s2)cc1 13691638 LKOREUQPDZLSFX-UHFFFAOYSA-N 460.562 4.123 0 40 JIAB O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)NCCOc1ccc(Cl)cc1 13894863 CFWRLRMJRUOUHQ-UHFFFAOYSA-N 477.011 4.050 0 40 JIAB CCOC(=O)C1CCN(C(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c(C)[nH]c3ccccc23)CC1 13955556 BCJLFWCGONALEI-AREMUKBSSA-N 473.573 4.213 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 14400511 KOSUGMJEMMQTEK-UHFFFAOYSA-N 478.058 4.160 0 40 JIAB COc1cc(COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)cc(OC)c1 15390707 HGCGQAWFVZJMNB-UHFFFAOYSA-N 473.529 4.386 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCCC3)N1CCC[C@H]1c1ccc2c(c1)OCCO2 15535198 YWIMJZFKWZWTFB-QFIPXVFZSA-N 459.546 4.262 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCC(C)CC4)nn3)cc2)cc1F 15882199 LKQPDLWZKYQQDO-UHFFFAOYSA-N 456.543 4.328 0 40 JIAB O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 16401660 HRRGHJWQELJWKI-JSJNYSNDSA-N 452.304 4.118 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)c2sc(=S)n(-c3ccccc3)c2[nH]1 16840455 PDMVABJMUWHXRX-UHFFFAOYSA-N 498.611 4.412 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)ccn3n2)cc1 16841966 VKWAHSKZTWQAGC-UHFFFAOYSA-N 462.307 4.332 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1 17961409 KSFWKOGBZFSPAI-KRWDZBQOSA-N 479.440 4.434 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 20016930 STRARWWGGZXYBB-SNVBAGLBSA-N 467.296 4.450 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1OC 20043862 SYJSIRNYUWGZHK-UHFFFAOYSA-N 482.602 4.217 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)ccc1Cl 20456418 WDQSWPTUHXQXCS-SFHVURJKSA-N 473.378 4.353 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O)c1ccc(OC)cc1 20493429 WGKXEBMKNUUSBJ-FQEVSTJZSA-N 453.004 4.471 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2c(NC(=O)C3CC3)sc(C)c2C)n(-c2ccc(F)cc2)n1 22068784 LOUYYHYSCXKTLD-UHFFFAOYSA-N 470.526 4.142 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN([C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 22789937 LFJOAXOSKJTZJG-MHZLTWQESA-N 474.580 4.379 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)c1 24611805 LNNULOAJVGEMTE-UHFFFAOYSA-N 454.636 4.018 0 40 JIAB Cc1cc(C)cc(O[C@@H](C)C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)c1 28228584 GBCYMCFVJBVENS-NZQKXSOJSA-N 451.588 4.440 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 28437354 POFSBQXOTNFASQ-OAQYLSRUSA-N 454.530 4.139 0 40 JIAB CCOC(=O)c1ccccc1Nc1nnc(SCc2cccc(C)c2)n(-n2cccc2)c1=O 28536542 CZNDJZKIMZDYAP-UHFFFAOYSA-N 461.547 4.272 0 40 JIAB CS(=O)(=O)c1ccc(F)c(NC(=O)COc2ccc3ccccc3c2Br)c1 29782226 PXFYJBPZXUBPDU-UHFFFAOYSA-N 452.301 4.162 0 40 JIAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 30868825 FTEWOSRXLQACGC-NRFANRHFSA-N 468.579 4.307 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2cc(N3CCN(C)CC3)c3ccccc3c2Cl)c1 30954757 WSHNVWCMOZUMKG-UHFFFAOYSA-N 451.954 4.465 0 40 JIAB CC(=O)c1ccc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(C)cc2)ncc1Cl 32624121 RCVZLCPLYFIYSB-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3nc(C4CC4)no3)c(=O)c21)Nc1ccc(F)c(Cl)c1 33281046 XKIKRIGIBUPTAF-UHFFFAOYSA-N 492.898 4.091 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]42)cc1 33821760 YWELTKFKWZLDPF-KFUHUQEASA-N 499.350 4.345 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)NCc3ccccc3)c3nnnn3c12 35312829 KBLLGMFVSILBGX-UHFFFAOYSA-N 480.528 4.227 0 40 JIAB CCOc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(F)cc2)cc1 35372972 HEYWLIMBADNNQA-UHFFFAOYSA-N 454.571 4.219 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)c1 40042840 DAXPGNTXPQRYLG-UHFFFAOYSA-N 457.552 4.418 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(C)cc4Br)nc23)c(C)c1 49009073 LPWGEMBDEAUULN-UHFFFAOYSA-N 498.406 4.369 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCc1ccc(F)cc1F 51357634 HNUIKEMWDOXLNB-UHFFFAOYSA-N 469.488 4.271 0 40 JIAB COc1cc(/C=C/C(=O)N[C@@H](C(=O)O)C(C)C)ccc1OCc1ccc(Br)cc1 62715754 XJRLINOSNUGKED-FTUXVVSKSA-N 462.340 4.275 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CNC(c1ccccc1)c1ccccc1 62734711 QIVZVRDUDLFRCD-UHFFFAOYSA-N 493.629 4.188 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(C)c(C)c4)no3)c2=O)cc1 64998872 SIXUDHASAOHJQC-UHFFFAOYSA-N 452.514 4.430 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1OC 67216289 OQXFCWWHWFLAFE-UHFFFAOYSA-N 495.582 4.363 0 40 JIAB Cc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1Cc1ccccc1F)CCO2 67689911 WDLDRQLUFLZBDD-UHFFFAOYSA-N 481.574 4.472 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4c(C)cccc4C)cc3)c(=O)oc12 95470711 OAZSQBGTEXTGQG-UHFFFAOYSA-N 478.526 4.472 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)NCCn1nc(-c2cccs2)n(C2CC2)c1=O 95926215 XHRCJNRBHSHXNM-UHFFFAOYSA-N 469.954 4.155 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCO2 96221933 RPMPZOUQNVRESS-QGZVFWFLSA-N 458.422 4.344 0 40 JIAB biogenic COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)C(=O)c1ccc(Cl)cc1 100396819 ZTDVDZJDXPJTNP-LXNNMKQJSA-N 462.933 4.006 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 100399052 WPGQABCIAJNACH-NNFIXVBKSA-N 474.557 4.188 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2[C@H](C)NC(=O)OC(C)(C)C)c(Br)c1 106102203 NVUXWCMRXADZQA-GOEBONIOSA-N 461.422 4.214 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 222799374 MEJZQUHULTYDOU-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCCc2ccccc2)cc1OC 222884537 SGQDKJMDPONLDZ-FQEVSTJZSA-N 478.564 4.162 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCSC2CCCC2)cc1 223182057 OBVGSMZHJBYJFB-UHFFFAOYSA-N 450.601 4.198 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 223202758 LAXOWITVOOBZSS-DLBZAZTESA-N 477.399 4.169 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1C 223471546 OBFRSYYBLMTEQB-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223620414 PLRVOCMSPWLGJN-RUZDIDTESA-N 480.630 4.009 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224897228 ACFXRAMAIGPWEI-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 224900502 ODWPKXGNQASYMM-QFIPXVFZSA-N 491.426 4.416 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC[C@@H](C)c2ccccc2)cc1OC 225140028 VAXWCJLIJGZNDV-VKZJTJHYSA-N 450.560 4.456 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225524020 FDTFSFVMXKUKMD-DQEYMECFSA-N 468.586 4.269 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)s2)cc1 225782805 OTUUQUDVSKRIJV-UHFFFAOYSA-N 466.544 4.267 0 40 JIAB C[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)COc1ncnc2ccccc12)[C@@H]3Cc1ccccc1 257207870 BJRSBKSEJHQTKQ-BBALPUGFSA-N 456.590 4.142 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4cccc(F)c4)o3)C2)sc2ncn(C)c(=O)c12 257234107 GSDJPDGZDOKTLY-MRXNPFEDSA-N 466.538 4.041 0 40 JIAB COc1cc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1OCc1ccccn1 257234452 GTOOAMQEZYABGK-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CC1CCN(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)CC1 257266793 MEOATZCTXMTBBC-UHFFFAOYSA-N 490.088 4.462 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2CCC[C@H]2c2cncc(Cc3cccc(Cl)c3)n2)n1 257314641 UXVVFUABEMORRN-QFIPXVFZSA-N 450.974 4.293 0 40 JIAB COC(=O)COc1c(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cccc1OC 408528646 GUNRAWYPUHWGHQ-LICLKQGHSA-N 492.347 4.246 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1cccc(F)c1 408532117 NIAUDYCVBFZJCS-UHFFFAOYSA-N 460.914 4.248 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1C 408667285 QCHSWWAIZIMJQX-UHFFFAOYSA-N 454.523 4.159 0 40 JIAB CC(C)[C@@H](C(=O)N1CCCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408682681 LEXXMAWYFUUICY-LUZREPNFSA-N 456.586 4.306 0 40 JIAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)CC1 408923389 CHJREVRACXNHMU-UHFFFAOYSA-N 488.607 4.119 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 409003087 DERFJJSAQLZASD-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N(CCOC)C[C@@H]3CCCN4CCCC[C@H]34)ccc12 524730066 UERRZWSNZLBUSD-LADGPHEKSA-N 484.637 4.172 0 40 JIAB biogenic CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2ccccc2)Cc2ccccc21 643581380 ONNZFJGLMXBKMY-UHFFFAOYSA-N 470.617 4.302 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccccc4C(F)(F)F)CCO3)n2)s1 2037834734 ISVRHLTZOUTJEW-INIZCTEOSA-N 484.525 4.371 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2CC)cc1 876345 HFZRJMDBCAJCFG-UHFFFAOYSA-N 474.970 4.438 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 903375 FCBOPWAYDAARPI-UHFFFAOYSA-N 452.458 4.152 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 925805 HQIHWZUZPXJPOV-UHFFFAOYSA-N 464.573 4.116 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c1ccccc1 972292 GGLJJFKLZMNNFO-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB O=C(Cc1ccc(I)cc1)OCC(=O)c1ccc(Br)cc1 1100767 JNHUCKZUVFVJCY-UHFFFAOYSA-N 459.077 4.022 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)Cc1nnnn1C1CCCCC1)OCCO3 1373796 VRGWNHDHQULZLZ-UHFFFAOYSA-N 492.605 4.055 0 40 JIAB COc1ccc(-n2ncc(N(C)CCOC(=O)Nc3ccc(Cl)cc3)c(Cl)c2=O)cc1 1404461 ISBGLLPYEJQRIE-UHFFFAOYSA-N 463.321 4.233 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1 2092132 YAVNDYNYFZYWNJ-RPLLCQBOSA-N 451.526 4.062 0 40 JIAB biogenic COc1c2c(cc3c1[C@@H](c1c(O)n(-c4cccc5ccccc45)c(=S)[nH]c1=O)N(C)CC3)OCO2 2120159 VNMLFDCWKREWBR-NRFANRHFSA-N 489.553 4.068 0 40 JIAB biogenic O=C(CSc1nnc2sc3ccccc3n12)c1ccc(S(=O)(=O)N2CCCCC2)cc1 2644183 ILDKIZMRQWQNFQ-UHFFFAOYSA-N 472.617 4.094 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 2646452 VJUMFDMNFOYKMO-SFHVURJKSA-N 460.239 4.418 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nc2c1 3262128 VSTZXUFYVFOLHL-UHFFFAOYSA-N 479.889 4.419 0 40 JIAB Nc1nc(SCC(=O)NC[C@H](c2ccc(Cl)cc2Cl)c2c[nH]c3ccccc23)n[nH]1 3417989 IQQTXJOKHVPCEX-CQSZACIVSA-N 461.378 4.215 0 40 JIAB Cc1ccc(C(=O)Oc2ccc3oc4ccccc4c3c2)cc1S(=O)(=O)N1CCOCC1 3473700 QEOJBLJXWYDFBJ-UHFFFAOYSA-N 451.500 4.135 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2ccc(C(=O)OC)cc2)ccc1C 3492051 BVLNELYVFMJQPS-UHFFFAOYSA-N 467.543 4.354 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1 3531631 DZQJIRZPCISTGY-QGZVFWFLSA-N 475.526 4.234 0 40 JIAB O=C(CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1)Nc1cc(Cl)ccc1O 3654998 HPJCYQLYWDIHCW-UHFFFAOYSA-N 491.900 4.385 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 4301596 QHTKIEIVQINSJF-CBPXPLCBSA-N 489.325 4.440 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(C(F)(F)F)n4N)cc3)sc2c1 8825749 KCIMULAPFKTWBC-UHFFFAOYSA-N 464.498 4.327 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1nc2ccccc2s1 8879244 RUDAHLDPDPVLEF-UHFFFAOYSA-N 473.620 4.142 0 40 JIAB COc1ccc(COc2ccc3c(C)c(CC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)c(=O)oc3c2)cc1 8918049 AKZQULGYZCMNOE-LGGPFLRQSA-N 491.584 4.385 0 40 JIAB biogenic Cc1nc(-c2cccc(NC(=O)CSc3nnc([C@H]4COc5ccccc5O4)n3C)c2)cs1 8965786 SYBFRYGTASBUSB-HXUWFJFHSA-N 479.587 4.490 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(C3CCCCC3)n2N)n(-c2ccccc2)n1 8985298 UKDGNEXEMKDDKS-UHFFFAOYSA-N 453.616 4.254 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccccc1Br 9013324 LCLSABAEKAAFLP-QHAWAJNXSA-N 465.303 4.206 0 40 JIAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 9199012 FRELKFPBUJLGIT-UHFFFAOYSA-N 465.316 4.304 0 40 JIAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1Cl 9260526 RDEKYJQHMSWHMU-ZHACJKMWSA-N 476.389 4.182 0 40 JIAB CC(C)Cn1c(S[C@@H](C)c2ccccc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9282949 ATYNDEKXBWQYII-IBGZPJMESA-N 486.663 4.475 0 40 JIAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)cc2)CC1 9339326 TVUAVVDCBWWIOX-MUUNZHRXSA-N 470.573 4.482 0 40 JIAB COC(=O)c1cccc(OC[C@H](O)CNC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1 9396645 VJXRGCWSYCDXAG-PXDATVDWSA-N 474.557 4.125 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3ccc(OC)cc3)n3nc(N4C(=O)c5ccccc5C4=O)nc3N2)cc1 9430406 SAZXBHNBGYIADY-GOTSBHOMSA-N 481.512 4.242 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(Sc4ccc(S(=O)(=O)N5CCCC5)cn4)o3)cc2C1 9469905 XTJUVAPBXFVFGN-CYBMUJFWSA-N 462.622 4.254 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)nc2s1 9516798 GQHQULJWZQRSFW-MRXNPFEDSA-N 489.026 4.097 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c(C)c1 9569291 DMBVAPIHTPHIFR-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-n2ccnc2)cc1 9596009 ODCGEBTZEKQPAT-HXUWFJFHSA-N 488.613 4.304 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)NC3CCCCC3)s2)cc1OCC 9600177 BMJKBTAQAPBOAW-UHFFFAOYSA-N 464.613 4.129 0 40 JIAB CCC(=O)N(c1nnc(SCC(=O)Nc2ccccc2C(=O)c2ccccc2)s1)C1CC1 9815645 NXYQCHPKGDUIDA-UHFFFAOYSA-N 466.588 4.405 0 40 JIAB COc1cc(C)ccc1OCC(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9884094 UIQPFDYHJBDOCJ-ZDUSSCGKSA-N 462.474 4.355 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)c(C)c2)cc1 9973930 ISPSLSYUBPRVRT-DNQXCXABSA-N 489.524 4.395 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 10059759 RZXVHEADFLRQLX-LICLKQGHSA-N 489.322 4.038 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1 11658577 FPMXJIKDRIYGGJ-UHFFFAOYSA-N 491.928 4.499 0 40 JIAB CCc1ccc(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)s1 12507102 DIADKVZKKDEAKF-UHFFFAOYSA-N 462.575 4.030 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)c1ccc2c(c1)OCCO2)c1cccc(O)c1 12637710 XBGJILMCKQHTLC-AREMUKBSSA-N 488.540 4.316 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)N2CCCC2)c1 12773139 QGIXOLRKUIKOQO-GOTSBHOMSA-N 458.002 4.056 0 40 JIAB Cc1cc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)nc(C(C)C)n1 12794851 NYJSUJCLVVDETC-UHFFFAOYSA-N 467.577 4.119 0 40 JIAB Cn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 12940532 GVFZGDOZOWDOCI-UHFFFAOYSA-N 455.026 4.093 0 40 JIAB CCCCc1ccc(-n2nnnc2SCc2cc(=O)[nH]c3sc(C(=O)O)c(C)c23)cc1 12983400 WIISVYVWEOWNHY-UHFFFAOYSA-N 455.565 4.207 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 13059485 RQVQMBJHNDXSJW-HHHXNRCGSA-N 451.611 4.436 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@H]2CCCC[C@@H]21 13102404 ZMTPGNNQDWKBPP-APWZRJJASA-N 458.546 4.287 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(-c4cccc(Cl)c4)n3N)c2C)cc1 13112271 RKXKNGWJRRWDEI-UHFFFAOYSA-N 467.986 4.154 0 40 JIAB COC(=O)c1sc(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c(C(=O)OC)c1C 13148929 UQRXBFBIFNOFPK-UHFFFAOYSA-N 483.498 4.218 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nc(-c3ccccc3)cs2)c(C(=O)OC)c1C 13149124 GGEYOGQRQZNKEI-UHFFFAOYSA-N 462.574 4.484 0 40 JIAB O=C(NCC(=O)N(c1cccnc1)[C@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1)c1ccco1 13508226 GHTIRRPNLWOCAM-DEOSSOPVSA-N 494.979 4.281 0 40 JIAB COC(=O)c1ccc([C@H]2C3=C(N=c4s/c(=C/c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 13915802 NUIRUODXBNPMSX-NLZIUFDSSA-N 484.602 4.167 0 40 JIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1 14093741 MWWKCNQHNWELJB-AWEZNQCLSA-N 453.445 4.235 0 40 JIAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 14168450 UIJBLOHGOKKORJ-UHFFFAOYSA-N 450.579 4.286 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 14792799 XMORXSSFNPUFRA-KRWDZBQOSA-N 485.993 4.090 0 40 JIAB CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc1 15672616 VEOVDGSQVHSJMK-NNWRFLSQSA-N 459.550 4.247 0 40 JIAB biogenic,in-vitro CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1 15781340 WQJVBTUILLSWRW-UHFFFAOYSA-N 462.618 4.253 0 40 JIAB O=C(c1ccccn1)[C@@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 16021889 IAXIQIURUDMKJA-FJUJMQFGSA-N 498.542 4.458 0 40 JIAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1 17179095 CNTSBZDLVMMPCC-UHFFFAOYSA-N 469.998 4.327 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CC(=O)c2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1 19818463 SXPPTOINEZYOSZ-DNQXCXABSA-N 453.498 4.035 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(CC)cc23)C1 20380853 NAPCIRVNLYYSJM-IBGZPJMESA-N 452.576 4.410 0 40 JIAB CCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 20451248 YSNBINLROKYVQT-KRWDZBQOSA-N 485.433 4.250 0 40 JIAB Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c(C)c1 20467788 POWVMMMREAJFDL-UHFFFAOYSA-N 452.555 4.227 0 40 JIAB Cc1ccc(C)c(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(=O)(=O)N(C)C)c1 20489821 HVTUFZJNJSWSTC-SANMLTNESA-N 465.619 4.130 0 40 JIAB C[C@H](c1nnc(-c2ccccc2)o1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22934747 CBYAAOUGYOOZPV-MRXNPFEDSA-N 459.472 4.073 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C/C=C/c3ccccc3)CC2)cc1C(=O)N1CCCC1 24614033 UZHAUECMQRSFDY-JXMROGBWSA-N 468.619 4.435 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)c3nc4ccccc4[nH]3)ccc12 24729341 MEWNZYKHMHDDKG-QHCPKHFHSA-N 453.498 4.457 0 40 JIAB biogenic O=C(C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N(Cc1ccccc1)Cc1ccco1 24749778 RYJYEQORCRIFMS-UHFFFAOYSA-N 474.529 4.188 0 40 JIAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 26118759 SGUQLOGKYXXCNF-UHFFFAOYSA-N 476.620 4.176 0 40 JIAB COc1ccc(OC)c(CN2CCN(Cc3csc(COc4ccc(F)cc4)n3)CC2)c1 32797241 BBUUZOVDOSLDOI-UHFFFAOYSA-N 457.571 4.196 0 40 JIAB Cn1cccc1[C@H]1CCCCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O 32902681 HXEXGDMYWBOCMQ-HXUWFJFHSA-N 457.372 4.032 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 32957886 IPJORJPBSRSAPT-UHFFFAOYSA-N 485.528 4.339 0 40 JIAB NC(=O)N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1cccc(Br)c1 32962512 WKICIVIRXQHKMI-FQEVSTJZSA-N 452.352 4.454 0 40 JIAB COc1cc(/C=C2/C(=O)N(c3ccccc3C)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)o1 34718768 HICPXIDUFGPFMU-GZTJUZNOSA-N 476.441 4.381 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(OC)cc2)n1CC 34767256 NPSIBCQNTSOHKW-KRWDZBQOSA-N 481.622 4.399 0 40 JIAB CCCCCn1c(=O)[nH]c2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2c1=O 38655391 XOKFQYBUCJUWPA-UHFFFAOYSA-N 455.312 4.360 0 40 JIAB Cc1csc(Sc2ccc(NS(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1 40146686 JYSBPYCNIQGXSX-UHFFFAOYSA-N 495.673 4.188 0 40 JIAB C[C@@H](NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 44857128 OFMUSUNTCDFDIM-OAHLLOKOSA-N 469.434 4.486 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)c(Cl)c1 44905181 WSIVPOYUKLAWPC-UHFFFAOYSA-N 460.939 4.075 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CNc1ccc2nc(-c4ccc5[nH]cnc5c4)[nH]c2c1)OCO3 57709837 FUYHYQXXJZJDTN-UHFFFAOYSA-N 450.458 4.289 0 40 JIAB CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58169379 USSURZRSYXXNRT-RUZDIDTESA-N 476.646 4.463 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(C)c2C)CC1 61872426 GLTYHTDLBFDNEJ-QGZVFWFLSA-N 468.985 4.374 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1 67217244 VLBRUUAYPNZDRN-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc2c(c1)CCC2 67291669 PJFOLLBBMFFXFY-UHFFFAOYSA-N 464.566 4.099 0 40 JIAB CCOC(=O)/C(=C/c1cc(Br)ccc1OC)c1nc2sc(C)c(C)c2c(=O)[nH]1 95950250 NBSCAUXQPKOLKB-NTEUORMPSA-N 463.353 4.476 0 40 JIAB COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)[nH]c2c1 96222871 OYXDFXLKFXUXPJ-IBGZPJMESA-N 481.460 4.457 0 40 JIAB biogenic O=C1[C@H]2ON(c3ccc(Br)cc3)[C@@H](c3cccnc3)[C@H]2C(=O)N1C1CCCCC1 100616660 JNFUVUMHVIBJRM-AABGKKOBSA-N 456.340 4.023 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1C 101164841 YQTADQSXEMMJDG-NRFANRHFSA-N 451.596 4.290 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 102261847 HGKHQWHPRMAPBN-LLJLJFOGSA-N 472.607 4.034 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccccc1 205874807 KJXHEBMODWZJIM-PXLXIMEGSA-N 466.559 4.323 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(OC)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114274 GVIZBRCSNVPTMT-VGOFRKELSA-N 474.623 4.005 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C 223142540 NVLTUZLHQYPMLB-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223251903 LNTQHZHDWVJHAV-DHIUTWEWSA-N 464.591 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2cc(C)ccc2C)cc1 223550786 FVALABQVYQXNGT-UHFFFAOYSA-N 454.567 4.305 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223707452 VVSIJJIRVWBTEO-QFIPXVFZSA-N 460.640 4.341 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223987356 WHUZUXHZGQPRPX-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC2CCCC2)c1 224663000 UIOOSURLIWCMIS-QGZVFWFLSA-N 474.985 4.212 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224922570 LMNCNMLTIMQZFO-UHFFFAOYSA-N 462.015 4.121 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224929609 NJVDKKFVZLLSSN-HNNXBMFYSA-N 455.502 4.099 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 225039733 IJTRSYAQFDBFRM-UHFFFAOYSA-N 470.513 4.209 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3cccc(Cl)c3)C2)cc1 225518062 IBLZTTPZDRNSPX-LJQANCHMSA-N 467.056 4.099 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225664242 RKJIYGIHVAREBJ-XMSQKQJNSA-N 456.558 4.252 0 40 JIAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)c1 257207847 BJPCPEAKHUEGRX-SGIRGMQISA-N 475.969 4.216 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2cccc(C)c2C)cc1 260826530 CEKJACYCWVFWLK-OAQYLSRUSA-N 494.613 4.456 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1)N1CCCCC1 408597248 YDPQFDGSAHCQRN-UHFFFAOYSA-N 456.337 4.407 0 40 JIAB CCOc1cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc(I)c1O 408632010 CMVKAUJTNNNTRS-DHDCSXOGSA-N 482.299 4.490 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408671406 YABBSUFHNOZUTC-VXKWHMMOSA-N 462.546 4.287 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2cc(Cl)cc(Cl)c2)cc1 409023669 BFOVPPLXPBKUOF-UHFFFAOYSA-N 492.384 4.235 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409124445 AGNBCANMXGGCCF-ROUUACIJSA-N 451.596 4.067 0 40 JIAB Cc1ccc(COc2ccc(/C=C3/SC(=O)N(CC(=O)O)C3=O)cc2Br)cc1 409141518 IFNBEJQUFQUHSZ-RQZCQDPDSA-N 462.321 4.457 0 40 JIAB COc1ccc(C(=O)Oc2ccccc2/C=C2\N=C(c3ccc(OC(C)=O)c(OC)c3)OC2=O)cc1 409189093 IKAOGBMTAGJDHP-STZFKDTASA-N 487.464 4.193 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1CC 409366682 USPYEQCXUVRMEC-UHFFFAOYSA-N 472.014 4.483 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1 409375002 CWWGXADNJHTOLD-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)on1 643560539 VDDOWXWSWGPJSE-SANMLTNESA-N 453.583 4.017 0 40 JIAB COc1ccc(C)cc1CC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561642 YEENSPGEYLKCQR-GDLZYMKVSA-N 478.633 4.419 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccnc(O)c3)CC2)C(=O)N1 643579540 FRLRIDOKQNNAQD-QHCPKHFHSA-N 479.621 4.346 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccc(C)n4)cc3)c(C)c2c1 634078 MZXZSAVDXVSBBL-UHFFFAOYSA-N 450.520 4.455 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O 885140 BTODOWHCNFJYKZ-UHFFFAOYSA-N 488.569 4.118 0 40 JIAB COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccccc3C)n2)cc1 929203 VISFYYDXMBZAJJ-UHFFFAOYSA-N 451.592 4.496 0 40 JIAB CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccncc2)Cc2ccc(OC)cc2)C1=O 1362358 PJIHKESTIQIOCQ-DEOSSOPVSA-N 459.546 4.132 0 40 JIAB Cc1cc(C)nc(SC2=C(NCc3ccccc3Cl)C(=O)N(CCc3ccccc3)C2=O)n1 1785658 QJJWZVDLIPKJAU-UHFFFAOYSA-N 479.005 4.452 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1 2403768 ZGZKRMWRGVUYSH-OAQYLSRUSA-N 453.466 4.079 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1Cl 2434869 BIUHAERWMUWPIN-CQSZACIVSA-N 452.898 4.154 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3cc(OC)cc(OC)c3)C(C)C)n2)cc1 2628720 QLIUTFICUQPWHC-NRFANRHFSA-N 469.563 4.229 0 40 JIAB O=C(OCc1ccc(Br)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 3232743 QCLPPCZZSQJYEE-UHFFFAOYSA-N 460.349 4.285 0 40 JIAB CCCOc1ccc(/C=C2/N=C(c3ccccc3I)OC2=O)cc1OC 3283581 BTKZCZWEQPQNKO-LFIBNONCSA-N 463.271 4.433 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc(OC)c1OC 3290958 LUNOFUUGJBUWIS-JXMROGBWSA-N 468.531 4.339 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 3326066 WXCXSBLIDSUEBI-VQIMIIECSA-N 487.622 4.342 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2cccs2)sc2c1CCCC2 3337510 RSZBKBYSLLCEAF-UHFFFAOYSA-N 463.577 4.398 0 40 JIAB O=C(COC(=O)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1cc(Cl)cc(Cl)c1 3364702 QVUPVFIVSGIVLC-UTKZUKDTSA-N 483.348 4.205 0 40 JIAB O=c1ccc(-c2ccc(OC(F)(F)F)cc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 4237454 VJKXXXQSXBEPRQ-FUHWJXTLSA-N 490.503 4.222 0 40 JIAB biogenic,in-vitro Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6301146 NGLZXQBHLZRKFF-XMMPIXPASA-N 460.557 4.140 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1C 8684403 RRGOVOKPIJIFFY-UHFFFAOYSA-N 464.499 4.163 0 40 JIAB aggregator COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[C@@H](c5ccccc5)C[C@@H]43)C2=O)cc1 8694607 QTUZRAUXMNMSGL-VPGDJBLGSA-N 481.552 4.273 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(C/C=C\c3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 8856608 CASZFFVHSFVPFL-UHHCGGQVSA-N 497.982 4.393 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCc1ccccc1 8876309 MQJIDHWFMDIVBJ-DDZQDEOBSA-N 493.673 4.315 0 40 JIAB biogenic COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 9082952 MKVKUCLVLAUIQG-VSKRKVRLSA-N 480.879 4.317 0 40 JIAB COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1)C(=O)/C2=C/Nc1c(C)n(C)n(-c2ccccc2)c1=O 9090474 XHWDYEMCTLVOIL-KOEQRZSOSA-N 494.551 4.441 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)c1 9125242 FJYYPDWRWVIWRU-UHFFFAOYSA-N 453.878 4.384 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)cc1C 9160394 JLTFVLRMLSOOPA-AWEZNQCLSA-N 481.959 4.142 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1Br 9237758 HNAVHUCEJFVIKZ-OALUTQOASA-N 488.411 4.372 0 40 JIAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1nc2ccccc2[nH]1 9245066 PHVVUZZXJHNOJC-RUZDIDTESA-N 494.661 4.356 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)COc1ccc(C2SCCCS2)cc1 9245630 NWIRAZVPTLPJIX-INIZCTEOSA-N 486.615 4.241 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)cc1OC 9391209 GYGSNEPFLYJTHW-JOCHJYFZSA-N 481.574 4.267 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)cc1C 9486966 LQRCYBGIMRNWAD-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)c1cc2ccccc2o1 9596719 PQXGJRZBQQLINF-PBHICJAKSA-N 462.955 4.035 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC 9669994 ZUGHDWJVHPOHFK-CABCVRRESA-N 460.625 4.336 0 40 JIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9670311 OSJOVKUKAKDWIX-UHFFFAOYSA-N 453.854 4.128 0 40 JIAB COc1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 9792332 KJZJZWNAOZUZET-JOCHJYFZSA-N 497.617 4.354 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)Cc2csc(N3CCCC3=O)n2)c2c[nH]c3ccccc23)cc1 9877578 VPKIFUNNCAJMSR-QFIPXVFZSA-N 487.629 4.308 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)C3(Cc4nc5ccccc5s4)CCCC3)nnc12 9960750 SMUPPOJDZZILCX-UHFFFAOYSA-N 473.558 4.037 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 10057337 TWUOKLNTIWROBH-SANMLTNESA-N 456.542 4.250 0 40 JIAB CN(CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1)S(=O)(=O)c1ccc(Cl)s1 10290067 VLSADAYZRGGWPP-SFHVURJKSA-N 458.989 4.128 0 40 JIAB CCOC(=O)c1sc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)nc1C 10445937 GTRVBDQKMQPHHE-UHFFFAOYSA-N 456.973 4.007 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 10542393 LAPLFMAJDWNMET-UHFFFAOYSA-N 483.417 4.382 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(C)c3C)[C@H](C(=O)NC(C)(C)C)c3ccco3)n2)o1 12478074 CMVJGKXVARBVKS-QHCPKHFHSA-N 490.564 4.141 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)NCc1cccnc1 12552537 MCPHMVXPNGIRPA-UHFFFAOYSA-N 450.347 4.048 0 40 JIAB Cc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCCC1 12622853 MVBWIMZSSBXTKA-UHFFFAOYSA-N 482.606 4.103 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cccn4)nc3)[C@H]2c2ccccc2OC)cc1 12739119 UZVWEDJAOFFFGC-WNCULLNHSA-N 497.555 4.408 0 40 JIAB CCCCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1c(N)n(CCCC)c(=O)[nH]c1=O 12918046 OWMDRJYNCBORGJ-UHFFFAOYSA-N 458.946 4.279 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)NC[C@H]3CCCO3)n(-c3cccc(C)c3)c(=O)c12 12923761 NCIQQVFTZXAWAD-QGZVFWFLSA-N 457.621 4.014 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)NOCc3ccccc3)[C@@H]2c2ccccc2OC)cc1 12952732 BIDKAPLOKDATHN-OZXSUGGESA-N 460.530 4.436 0 40 JIAB CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CCCC)c(=O)[nH]c1=O 12978274 OEAZOKNXDOSFNR-UHFFFAOYSA-N 475.549 4.174 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13506306 QYAVDUUKYZNREX-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13506781 LHODKWXNOHFYQA-XMMPIXPASA-N 493.585 4.107 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(F)cc2)cc1OC 13632815 LZUXZOQEAZPOHR-QGZVFWFLSA-N 484.549 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(F)cc2)cc1 14155594 PZSWRETVRYLTEY-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3nn(-c4ccccc4)nc3c2)c(F)c1F 14274885 WMTKAANAJHLBJB-UHFFFAOYSA-N 475.427 4.112 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC(C)C)c3)cc2Cl)CC1 14276945 AHTLRYACZNBGKI-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 17363057 HOPVVALNHWXVSI-UHFFFAOYSA-N 467.566 4.021 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccccc1Br 19855582 QYGZJSYOBRDVBI-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CCN(c1ccc(OCC(=O)NCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938015 DBDZNZDYRDDCBM-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007835 KYLMOLBQZQACFY-FQEVSTJZSA-N 477.355 4.117 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1F)Cc1ccccc1 20015780 WYAZSYRDIKYTSP-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)cc1 20018738 VFYIPKOAILTTBP-INIZCTEOSA-N 495.439 4.316 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 20050279 ILLDDWOVEGCUIF-UHFFFAOYSA-N 456.539 4.125 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 20108292 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452.624 4.304 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C(C)=O)cc3)cc2c1 918170 RUMUMMWJHVIANA-UHFFFAOYSA-N 494.544 4.270 0 40 JIAB O=S(=O)(NC1CCCCC1)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC3CCCCC3)ccc1-2 2171939 NBPBPBRYNOWSHQ-UHFFFAOYSA-N 488.675 4.480 0 40 JIAB COc1ccccc1-c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)n(C)c2ccccc2c1=O 2327194 DNWLZGFTJHOIQL-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc2)cc1 2631244 KDJSZBSUKAFNRZ-UHFFFAOYSA-N 466.603 4.337 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(C)n1C[C@@H]1COc2ccccc2O1 2664551 NBBCCJFULRNZJQ-GOSISDBHSA-N 473.481 4.091 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 3409606 IGLACYFMJGZPCO-UHFFFAOYSA-N 459.612 4.096 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)NCc1ccc(Cl)cc1Cl 3425634 NWWYKPKSFIYZFH-UHFFFAOYSA-N 499.416 4.031 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2cc(S(N)(=O)=O)ccc21 6094896 QOVCNXHYNSFPKT-UHFFFAOYSA-N 486.541 4.233 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1 6197010 BPOZRMFRTOBAMU-XMMPIXPASA-N 476.556 4.066 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccccc1 8895151 LBZODFDCOHQQSL-KRWDZBQOSA-N 467.547 4.088 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 8947451 VUBSQTFQSAYACB-WRDYLKRISA-N 465.638 4.472 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)sc1C 9303284 RMZWHCZZEIAULN-RDJZCZTQSA-N 472.640 4.135 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(-c2ccccc2F)o1 9353352 VYRNKRJSGPSMMI-UHFFFAOYSA-N 451.498 4.011 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12 9381407 TYYHFNUXYKQFSI-UHFFFAOYSA-N 451.479 4.324 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)ccc1C 9396636 ACTVIEWAINXROG-HXUWFJFHSA-N 485.635 4.131 0 40 JIAB COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CC2 9409942 XUNAONIEBIOQKB-INIZCTEOSA-N 493.025 4.291 0 40 JIAB COc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 9424836 CBQIQHMHUBFBBE-YXOJNZSOSA-N 454.375 4.231 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 9742201 MBDFVGWHMOHXQD-IBGZPJMESA-N 489.999 4.043 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 9907493 QVNWDSHEBKNFOS-GZTJUZNOSA-N 459.296 4.029 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O 9973741 GAXDKFWVKKHHLS-ZEQRLZLVSA-N 489.524 4.340 0 40 JIAB O=C1CCc2cc(-c3csc(NC(=O)[C@H]4CCCN(C(=O)c5ccc(F)cc5)C4)n3)ccc2N1 11452698 GJAJRTDYZSAKSV-SFHVURJKSA-N 478.549 4.325 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(-c3ccco3)nn2-c2nc(-c3ccccc3)cc(=O)[nH]2)cc1 12009270 SMHOLMGDXFWDNG-UHFFFAOYSA-N 467.485 4.209 0 40 JIAB CCN(CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1 12550447 IYSWORTXONODRH-SANMLTNESA-N 495.583 4.132 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@@H](C)C(=O)N4)n2C[C@@H]2CCCO2)cc1 12567254 JKFNJZBCROPOHH-BEFAXECRSA-N 478.574 4.163 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1cccc(OC)c1)C(=O)c1cnccn1 12635117 HZIHNFJBJIAWCA-QHCPKHFHSA-N 464.541 4.313 0 40 JIAB C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1)c1nc2ccccc2c(=O)[nH]1 12673291 CLYQAAHPZKPGBF-KURKYZTESA-N 463.534 4.009 0 40 JIAB CCOc1c(Cl)cc(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1OC 12748924 AUEUFGLTSHJEDW-UHFFFAOYSA-N 470.957 4.064 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 12901335 OQGAQWBYQABERH-UHFFFAOYSA-N 468.579 4.317 0 40 JIAB CCOC(=O)c1sc2nc(C)n(C[C@H](O)COc3ccc(-c4ccccc4)cc3)c(=O)c2c1C 13006014 UGSMBOUPFKBDIG-FQEVSTJZSA-N 478.570 4.358 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)c1 13096551 XMURFCCKBLKBJU-HSZRJFAPSA-N 493.581 4.422 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2cccc3ccccc23)C1 13563340 AMCLTFPPBUYLHJ-DEOSSOPVSA-N 491.657 4.021 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1ccccc1 13584724 CYAADSZAELKIHT-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 13769723 ZXRTUPGKBICPEC-UHFFFAOYSA-N 491.661 4.389 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1 14084252 BWWUMYNKNQGYEB-QHCPKHFHSA-N 455.514 4.380 0 40 JIAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)cc1OC 15783496 PEGWQMGGZOTHLD-QHCPKHFHSA-N 486.553 4.407 0 40 JIAB O=C(N[C@@H](Cc1cncn1Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 16487700 GFCLLNKVXZCQSU-SANMLTNESA-N 467.525 4.466 0 40 JIAB COCCn1c(SCC(=O)c2ccc(F)cc2)nc2cc(C(=O)NC3CCCCC3)ccc2c1=O 16942921 IINAJBNZRZMVPM-UHFFFAOYSA-N 497.592 4.220 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1C 19234200 HRDCBAJLZPHFQN-AREMUKBSSA-N 489.668 4.286 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCc2ccccc2C1 19499554 PWDNPHSTKGXZJT-XMMPIXPASA-N 456.594 4.424 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1 19934137 CSAMXUPLTFUIRC-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1S(=O)(=O)N1CCCCC1 20043503 PVGIYRCDCRBEDX-SFHVURJKSA-N 460.596 4.399 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 20046520 SFMJAJSCERROSC-LJQANCHMSA-N 468.575 4.167 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)cc12 21127961 IQWFCTGNTFNCGQ-SFHVURJKSA-N 490.585 4.416 0 40 JIAB COc1ccc(C2=NC3(CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)N=C2SC)cc1 21154015 IROSQUMPGMYHPF-UHFFFAOYSA-N 457.621 4.057 0 40 JIAB Cc1cccc(O[C@H](C)C(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 21797167 YLMMRFVNICZXSW-LJQANCHMSA-N 475.549 4.074 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(C)c2C)nc1O 21882663 HFUVHQYWGLYVSH-HNNXBMFYSA-N 451.552 4.247 0 40 JIAB Cc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCC4(CC3)OCCO4)c2c1 22573813 GJGIJFRZYCQHIZ-UHFFFAOYSA-N 452.576 4.336 0 40 JIAB COc1cc(C(=O)NC[C@@H](c2cccs2)N2CCc3ccccc3C2)cc(OC)c1OC 22907705 ZETGQOLKDFEBTO-FQEVSTJZSA-N 452.576 4.303 0 40 JIAB Cc1oc(-c2cccs2)nc1CSc1nnc(CN2CCCC2=O)n1-c1ccccn1 23193102 GDDIJTHTZJBBTL-UHFFFAOYSA-N 452.565 4.102 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)CSCc2ccc(Cl)cc2)cc1OCC 23984248 PATGDIHELZVZHC-UHFFFAOYSA-N 450.988 4.468 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 24982265 GICRQXBPBVEZBW-NDEPHWFRSA-N 469.541 4.298 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCn1cnc2ccsc2c1=O 26117692 GGENAQRQQGZIJT-UHFFFAOYSA-N 459.574 4.454 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc2)n1 27583574 HERWCXBQFYEETN-UHFFFAOYSA-N 463.519 4.110 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)c(OC)c1 28206996 XKFHEYXFCPFTSI-INIZCTEOSA-N 452.532 4.096 0 40 JIAB COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N(C)C(C)C)ccc3Cl)sc2c1 29118435 BZFNPBBQWNESRL-UHFFFAOYSA-N 453.973 4.240 0 40 JIAB C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 33040063 VPVBZGCULPSCRL-HNNXBMFYSA-N 465.472 4.142 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325632 IGESZCOYONSHLO-SFHVURJKSA-N 474.380 4.233 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 33636283 QTMCLTMPZCSBHN-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB O=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2 38830266 CDLAIBZIIHKBAT-ZJSXRUAMSA-N 479.536 4.219 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1OC)S(=O)(=O)c1cc(Cl)ccc1Cl 39985436 BZSSFZFWMMQUHS-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)[C@@H]1CCCN(c2ccccn2)C1 40151854 AWCWHYUKWJZNHC-KNQAVFIVSA-N 492.963 4.466 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1 41155111 SMRDTIBZAMEPJU-MRXNPFEDSA-N 480.373 4.234 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 44904734 WAKPJMCMJJQZPP-OAHLLOKOSA-N 485.433 4.421 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCSCc3ccccc3)cc2)n1 44949699 AJAFXLZZKQJTFO-UHFFFAOYSA-N 456.593 4.156 0 40 JIAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)cc3Cl)=NN12 51329963 ODCHZLZBOHDCIR-IBGZPJMESA-N 466.390 4.289 0 40 JIAB COc1ccccc1CNC(=O)CC/C(C)=C/Cc1c(OC)c(C)c2c(c1OC)C(=O)OC2 62001659 OGPHBJLOLIRLJM-MHWRWJLKSA-N 453.535 4.277 0 40 JIAB biogenic Cc1cc2nc(SCC(=O)NCCc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2[nH]1 67236811 UYHHMQUPJNKFCO-UHFFFAOYSA-N 452.967 4.127 0 40 JIAB Cn1c(COc2ccc(Cl)cc2)nn(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S 84304516 OQRJFMUUPHDXEA-UHFFFAOYSA-N 498.962 4.377 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(O)c2)c1 89969521 QIYPGZIUEZBPKW-UHFFFAOYSA-N 488.949 4.056 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1 101336897 KNMXIGAYTQZILS-OPJUNPOJSA-N 490.606 4.128 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 101467513 QQJZRMJLEPWJRK-SJQPQTGYSA-N 486.568 4.106 0 40 JIAB Cc1ccc(Cl)c(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)c1 108974489 WFSQLMJWFMRFHM-UHFFFAOYSA-N 482.791 4.026 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)N[C@H](C)c2ccccc2)cc1OC 217478559 CSGPGATUPVOZKM-QGZVFWFLSA-N 484.574 4.096 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(C(C)C)cc1Br 222476187 GFJXAUKMIKELCC-QGZVFWFLSA-N 461.400 4.423 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br 222570317 VLVOGQLAPHRJCW-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222858942 QFQYIUMFWWOWMS-MRXNPFEDSA-N 491.426 4.297 0 40 JIAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 222907616 PRWHHPSMEHSYTG-MRXNPFEDSA-N 478.636 4.091 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1 223196002 LZMKFKDDQFHDCP-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 223225785 PMQQSFFMLDOCSJ-QGZVFWFLSA-N 462.974 4.070 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224500680 KBWXTTPQKIDAIV-QFIPXVFZSA-N 491.396 4.309 0 40 JIAB CC(C)Oc1ccc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)cc1 224905584 SMBZGKDBRJMEER-UHFFFAOYSA-N 453.004 4.032 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1S(=O)(=O)N1CCCC1 225727882 PBWPVHQGPYMOFZ-UHFFFAOYSA-N 462.984 4.204 0 40 JIAB O=c1sc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2n1Cc1ccc(Cl)cc1 225785998 BGTJRZFHBGBKIZ-UHFFFAOYSA-N 488.974 4.337 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225942598 XGERDNHFIXDIFQ-UHFFFAOYSA-N 479.602 4.134 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 226072656 GGXBQRXGZDCIMZ-AWEZNQCLSA-N 497.842 4.481 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257209740 BRSFIRMESSGWCR-AMVAKQTESA-N 458.599 4.374 0 40 JIAB COc1ccc(C)c(NC(=O)CN2CCC(c3cc(Nc4ccc(F)cn4)nc(C)n3)CC2)c1 257274829 NMUUWTBIFOQNDP-UHFFFAOYSA-N 464.545 4.198 0 40 JIAB Cn1cc(-c2cc(C(=O)N3CCC[C@H]3c3cncc(Cc4cccc(Cl)c4)n3)ccn2)cn1 257289505 PYYKBZUJHHXTQV-DEOSSOPVSA-N 458.953 4.494 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2O1 260743539 KSVHEBOZGJKMIY-LAUBAEHRSA-N 460.596 4.049 0 40 JIAB Cc1cccc([C@H](NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c1 260772515 YYQIDNYWABXERX-GAJHUEQPSA-N 458.530 4.334 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)N[C@H](C)c1ccc3c(c1)CCC3)CN2S(=O)(=O)c1ccccc1 260937127 PBMPYMJZVRNCEO-BCHFMIIMSA-N 476.598 4.317 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3OCC)C2)cc1Cl 408635973 LUUQMTXTKXSBAN-MRXNPFEDSA-N 466.987 4.177 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408652653 DQZYRGIXELWMPZ-UEVCKROQSA-N 474.557 4.250 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408656226 HMLPCMGEKOBGDS-VZGVRVRRSA-N 488.584 4.496 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1ccc(SC)cc1 408978951 BBVSZVJXLLKFOA-MWJXAHRXSA-N 476.623 4.185 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3cc(C)oc3C)CC2)o1 516258251 AHVYPWCFALKNJN-UHFFFAOYSA-N 458.518 4.249 0 40 JIAB CC(C)C(=O)N1CC(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)C1 643570185 PYLDVPSEPULKMZ-UHFFFAOYSA-N 495.708 4.227 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccccc1OC 642315 COIVLNDTBMGBDN-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913783 NYXKJVJKHXHAIW-UHFFFAOYSA-N 496.610 4.466 0 40 JIAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c(OC)c1 1365803 PCSOKIRPFLHIQS-HXUWFJFHSA-N 465.472 4.184 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(Br)cc2)ccc1Br 1436661 MGIZTKUBXRFIFQ-UHFFFAOYSA-N 491.201 4.461 0 40 JIAB CC(C)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2123421 XFPMHMVBFIZTRX-REWPJTCUSA-N 466.379 4.271 0 40 JIAB biogenic C[C@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 2619821 ALOKJGJIYYQXCS-RUZDIDTESA-N 492.373 4.122 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccccc21 3298610 WADBOFGPEOZJSH-UHFFFAOYSA-N 455.942 4.273 0 40 JIAB O=C(CSc1nn(-c2ccccc2)c(=S)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3418042 HBEFFKIZAKUBLV-UHFFFAOYSA-N 477.658 4.423 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C 3643286 XXFDQKUQVNESCE-SFHVURJKSA-N 462.483 4.103 0 40 JIAB COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1 4259094 QJYAYCROVFKQJS-DLBZAZTESA-N 491.523 4.291 0 40 JIAB biogenic,in-vitro CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](SC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 5048988 OHULCCONBSSXMP-MTPWMDRRSA-N 492.549 4.383 0 40 JIAB CCN(C[C@H](O)COc1ccc(OC[C@H](O)CN(CC)C2CCCCC2)cc1)C1CCCCC1 6512280 VSGSVHFSHDWESR-WMPKNSHKSA-N 476.702 4.475 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)sc2c1CCCC2 6599708 YFYOEBOLDUTJPM-UHFFFAOYSA-N 459.549 4.290 0 40 JIAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 8438600 ICIVDNVOXDDQQT-ANAFOTAVSA-N 460.611 4.422 0 40 JIAB Cn1c(CSc2nc3ccccc3s2)nnc1SCc1cc(=O)n2ccsc2n1 8640672 DUFFUQKIQKRCII-UHFFFAOYSA-N 458.619 4.079 0 40 JIAB CC(C)C[C@@H](C(=O)NCc1ccc(F)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789022 LSESJPWHEGWTRU-CUNXSJBXSA-N 476.552 4.074 0 40 JIAB biogenic COc1ccc(OC)c(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c1 8852063 QLLWIJIFIRECJS-UHFFFAOYSA-N 461.540 4.211 0 40 JIAB CC(=O)Nc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)c1 8853079 GUWSIFSMIZHTGT-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)c3ccccc3)nnc2-c2ccccc2F)cc1 9126553 QFMJQRDBJHHJSY-HXUWFJFHSA-N 461.522 4.410 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 9130493 VYNYYROSKLYCBQ-XOBRGWDASA-N 499.734 4.463 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)ccc21 9257412 BCBGZEWQJKKSKH-GOSISDBHSA-N 455.605 4.164 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2ccc(-c3ccccc3)cc2)oc(C)c1C(C)=O 9349017 UZLSMBIAGNSNKH-UHFFFAOYSA-N 463.486 4.359 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(C)c1 9390960 BGCLIJLPTBKQMQ-ZFGQVMFLSA-N 482.650 4.452 0 40 JIAB CCc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1 9424166 WZZUYXDUBPUQEL-UHFFFAOYSA-N 459.333 4.144 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nc4ccccc4n3-c3ccc(OC)cc3)nc2c1 9511880 SRGASBAODMXZOJ-UHFFFAOYSA-N 472.526 4.350 0 40 JIAB CCc1ccc(-n2c(SCc3cccc(S(=O)(=O)N(C)C)c3)nnc2-c2ccncc2)cc1 9581197 JICAOSRCUFCVQO-UHFFFAOYSA-N 479.631 4.434 0 40 JIAB COc1cccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 9596082 ORRMXGZDCRBZHM-UHFFFAOYSA-N 490.585 4.110 0 40 JIAB COc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1S(=O)(=O)Nc1ccc(C)cc1 9666302 YOEMJTDIMNWMBM-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB COc1cc(-c2nnc(CSc3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)cc(OC)c1OC 9666356 FVFQNBNABXPPCF-UHFFFAOYSA-N 486.575 4.232 0 40 JIAB CC(C)n1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)nc21 9668856 AJZWOEIEJMMVTO-UHFFFAOYSA-N 480.619 4.330 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)s1 9743399 SBWBRFGHFFMVTD-UHFFFAOYSA-N 489.597 4.089 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccccc1)c1ccccc12 9830023 LXVMEMHPWXJVDH-UHFFFAOYSA-N 494.374 4.485 0 40 JIAB Cc1cc(C)c2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc2c1 10218845 DELHZGZHDOHATO-UHFFFAOYSA-N 477.627 4.201 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 10330354 SOKDWWRSZHJCMQ-LLVKDONJSA-N 450.866 4.161 0 40 JIAB CC(C)c1nnc(NC(=O)CSc2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)s1 11667668 NEDZKIWZENZTFG-UHFFFAOYSA-N 478.669 4.399 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nccc(-c3ccc4c(c3)OCO4)n2)sc(C)c1C 12249695 RRQGSMJQXHMSJG-UHFFFAOYSA-N 471.560 4.458 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3COc4ccccc4C3)ccc2OC)cc1 12525984 ZAPXIZQXCBNMRU-SFHVURJKSA-N 482.558 4.085 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2sc(-c3ccccc3)nc2C)CC1 12791844 SLSKQVBXANPQKM-HXUWFJFHSA-N 469.994 4.444 0 40 JIAB C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12797675 OXLDPHFMPOIGFT-JTQLQIEISA-N 478.983 4.070 0 40 JIAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12898273 JQLYMKFDRWZNCF-LJQANCHMSA-N 491.594 4.149 0 40 JIAB COc1ccc(CCNC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc1 12899705 CRJGAIQUMINJKR-UHFFFAOYSA-N 465.546 4.124 0 40 JIAB biogenic COc1ccccc1/C=C(/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccccc1 12952963 ZIGMPEAAWKJKFK-HKOYGPOVSA-N 456.542 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CCCC(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1 13022013 GXEXDJRJZZLWFV-UHFFFAOYSA-N 459.395 4.061 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13023787 UXMNYPIBXZAZTI-XMMPIXPASA-N 474.540 4.045 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccc(F)cc1 13494310 CIVQVTYZGXDMAO-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498723 ZBFSQKYNNKNOPS-VWNXMTODSA-N 480.613 4.017 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)nnc1-c1cccnc1 13502047 QBIYWOPOTZVFDM-UHFFFAOYSA-N 450.568 4.127 0 40 JIAB CCOC(=O)CN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 13505954 ABGQAAMOBNHQGL-AREMUKBSSA-N 494.613 4.057 0 40 JIAB COc1cc(-c2nnc3s/c(=C\c4ccc(-c5ccccc5)cc4)c(=O)n23)cc(OC)c1OC 13547446 PQHZJGUYFKRNHB-XKZIYDEJSA-N 471.538 4.059 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c(Cl)cccc23)c1 13592189 XIIYNWINNUKCAE-SIJXKNKUSA-N 457.958 4.168 0 40 JIAB CC[C@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(F)cc1)S(C)(=O)=O 13715581 XZVJIEHDYQINDA-LJQANCHMSA-N 476.998 4.212 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 13786909 VBXSEMJNBAXXOE-KGLIPLIRSA-N 480.677 4.130 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)O)c(Cl)c1 14269693 GVIOTCHSUHNUPD-UHFFFAOYSA-N 457.733 4.245 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 14277180 LYXDYYUNOVSCTD-UHFFFAOYSA-N 474.630 4.209 0 40 JIAB COC(=O)c1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 15108144 IBAHTIXBQFAHCY-FQEVSTJZSA-N 480.571 4.360 0 40 JIAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1O[C@H](C)C(=O)N(C)C 15248800 IYYFXIVWZIWGRB-OSPHWJPCSA-N 463.534 4.301 0 40 JIAB CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2CCc2ccc(Cl)cc2)cc1 15319029 GXJMONGZRBIBOP-BZZOAKBMSA-N 472.950 4.002 0 40 JIAB COc1ccccc1CN(Cc1nc2ccccc2c(=O)[nH]1)S(=O)(=O)c1ccc2ccccc2c1 15987539 OHDARSJSUPJOBG-UHFFFAOYSA-N 485.565 4.476 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001465 QVQZBZKNTZZNHW-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1 16845001 YPPJCXLLMCCFFJ-UHFFFAOYSA-N 465.556 4.179 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19569235 JGQJOYVKSBRRMS-HHHXNRCGSA-N 476.584 4.327 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(Cl)cc1 20214089 OUIQPTYOPRUVKT-QHCPKHFHSA-N 451.954 4.300 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 20412619 QQFRIFHWGMUDEN-UHFFFAOYSA-N 473.042 4.334 0 40 JIAB CCOCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(C)c3)ccc2s1 20448065 JJCGZQPMFTYELU-UHFFFAOYSA-N 476.620 4.200 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(=O)NC1CCCCC1 21124347 LPKUZZNTOOHHDU-MRXNPFEDSA-N 478.998 4.159 0 40 JIAB CCOc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 21942644 CIELJRCBBLVJKP-UHFFFAOYSA-N 487.940 4.273 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)N[C@H](c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C 22195645 NFBQEKXTDCSYNI-IFXJQAMLSA-N 485.610 4.002 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 22525462 VGNDLVTWCFDTKJ-RUZDIDTESA-N 458.543 4.170 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)n2)cc1OC 23681477 RMVDMVHOYGBTAT-UHFFFAOYSA-N 489.509 4.469 0 40 JIAB CC[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1)N1CCc2ccccc2C1 32445958 BIOSGJMOMDQEBH-HSZRJFAPSA-N 493.629 4.063 0 40 JIAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 34257036 AEMFCFMXFWCPLU-BVESXPNFSA-N 465.546 4.428 0 40 JIAB Clc1ccc(Cn2ncc3c(N4CCN(CCOc5ccccc5)CC4)ncnc32)c(Cl)c1 36729269 NHLUAAFMXJYKMA-UHFFFAOYSA-N 483.403 4.382 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(C)c(C)c3)CC2)c1 38487409 UPCFXYHTXUFZPD-UHFFFAOYSA-N 469.632 4.437 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 38756936 YGXONFKGFMYFSP-KRWDZBQOSA-N 474.529 4.436 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(NC(C)=O)cc3)c3ccccc3C(=O)N2C)cc1OC 40283824 ZMGLYQOENVNXKP-RPBOFIJWSA-N 473.529 4.211 0 40 JIAB Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)cc1C 44792084 NNDCLFQWSIHICM-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)S(C)(=O)=O)cc1 44885209 BQAOISMPWIWRFQ-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)c1 57492773 OGYLPJPCGULZQL-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N(C)C3CCCCC3)cc2c1 57589541 SRSAEKHMHUHKRJ-SANMLTNESA-N 486.620 4.488 0 40 JIAB CC(=O)Oc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 58865451 WWAFJRRUNLOFEY-CSJROMOCSA-N 478.573 4.244 0 40 JIAB C[C@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 62734727 FDEYNIAXJGVNOV-DEOSSOPVSA-N 499.659 4.285 0 40 JIAB COc1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)cc1Cl 67289472 WITRTSODINXDSK-UHFFFAOYSA-N 450.882 4.174 0 40 JIAB C[C@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O 71950074 HUZPSHJRSXXXKL-FDDCHVKYSA-N 458.436 4.066 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 101727428 BXNCWHIJVVODIN-WEJAWSEMSA-N 484.552 4.453 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 139038735 VLWIKCDPTCAJQJ-UHFFFAOYSA-N 466.321 4.243 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1cccc(Cl)c1 222537933 KSFRFCMTGSMQKW-HSZRJFAPSA-N 454.929 4.244 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223303823 UWBJKZFEPQBNAH-HSZRJFAPSA-N 477.605 4.093 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223873969 FVUIJJQYCKTTFI-AWEZNQCLSA-N 451.350 4.208 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(OC)cc1 223977768 XXPZMXGBSUHVRY-SANMLTNESA-N 460.574 4.240 0 40 JIAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1 224697389 SYGGBFCTRXIIKI-SFHVURJKSA-N 461.400 4.387 0 40 JIAB O=C(COc1ccc2ccccc2c1Br)NCc1cccc(CN2CCOCC2)c1 224732877 RERIHNZKWAXFNJ-UHFFFAOYSA-N 469.379 4.130 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOCc1ccccc1)c1ccc(OCc2ccccc2)cc1 224795929 CWBPEYSNPPHRHD-UHFFFAOYSA-N 496.629 4.145 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224893044 AYXYLOHUGIYUFC-HNNXBMFYSA-N 476.904 4.419 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)ccc21 225149234 KOIWGGHRRQWZAG-UHFFFAOYSA-N 480.011 4.334 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1 225530995 NBKCYLSVFLJFQW-XMSQKQJNSA-N 474.598 4.425 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccc(F)cc1 225584439 FXBAFODZLWFIPU-LOSJGSFVSA-N 486.576 4.408 0 40 JIAB CC(C)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225742619 XYNSMADODYIVLX-UHFFFAOYSA-N 495.626 4.298 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)(C)C)n2)C1 225895163 LBLHABPZUVKQFO-LJQANCHMSA-N 467.687 4.124 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@H]3CCCO3)c(O)nc12 253501318 QVZRUPJSPOMTTR-NFBKMPQASA-N 476.581 4.354 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCN3CCCCC3)CCOCC2)c1 257251221 JPYADJMXAHJEOB-UHFFFAOYSA-N 454.586 4.443 0 40 JIAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)C2CCN(CCc3ccccn3)CC2)n1 257317944 VLVFCURNIOWRTL-RUZDIDTESA-N 472.637 4.404 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2 260920163 GDNONZYYCMYBMP-DENIHFKCSA-N 462.999 4.013 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)c(Cl)c2)cc1 408635729 HWLFGXVHPZNFON-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 408655929 SGMMBVURCRSQMK-BBEGDGIKSA-N 477.369 4.492 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)c(C)c(=O)n2-c2ccc(F)cc2)c(C)c1 408889325 CMDRNXJAROCIDH-UHFFFAOYSA-N 470.570 4.271 0 40 JIAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 409057458 QIBXCSHJRCJWLB-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 409127404 JIGGVIGEDCKUPL-QGZVFWFLSA-N 459.575 4.499 0 40 JIAB COCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C1=O 409137280 WMEUTSRERVTBQP-WOJGMQOQSA-N 492.347 4.409 0 40 JIAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1C 409151128 GRUNEFVSIUDDBE-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3CC)CC2=O)cc1 409152389 KFUXTZYJFCIIHD-SFHVURJKSA-N 487.394 4.417 0 40 JIAB CCCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409206815 LPVRXTGLTRHJCX-UHFFFAOYSA-N 473.820 4.210 0 40 JIAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)C(C)(C)NC(=O)c3ccccc3)CC2)c1 585261973 XCZYCCMYHGKYTC-UHFFFAOYSA-N 458.562 4.492 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc4cccc(F)c4[nH]3)CCO2)C1=O 643556080 GNBYCAXZRXESAI-MUUNZHRXSA-N 493.579 4.172 0 40 JIAB CCOc1ccc(CC(=O)N2CCCN(C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)cc1 643581385 OZEYHPJBBBAFBE-UHFFFAOYSA-N 487.591 4.403 0 40 JIAB COc1ccc([C@@H](CC(=O)N[C@@H](CCSC)c2nc(C3CC3)no2)c2oc(C)cc(=O)c2O)cc1 1547138781 GSGDVLNKBQVMES-MOPGFXCFSA-N 499.589 4.055 0 40 JIAB biogenic Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)c(=O)[nH]c2c1 874769 WEBXFNFPZSRGIR-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2cc1OC 918710 PMCDTGCSFYEALW-UHFFFAOYSA-N 496.585 4.455 0 40 JIAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccc(C)c2)cc1 2651752 DGSIFCAUYCNUGA-UHFFFAOYSA-N 456.531 4.106 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)ccc1Cl 3511426 IGRDPGQIENAZPX-UHFFFAOYSA-N 463.939 4.142 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C 3643314 AYBMDHWJYNFAID-GOSISDBHSA-N 462.483 4.103 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 3656136 YBOPPVBGORACCS-XMMPIXPASA-N 489.455 4.423 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(F)c(F)c1)n2CC 6095476 OEYDNSLTPJGHIE-UHFFFAOYSA-N 482.578 4.096 0 40 JIAB CC[C@H](c1nnc(SCC(=O)N2CC[C@H]3CCCC[C@@H]3C2)n1Cc1ccccc1)N(C)C 8723677 QBHDIZKZJZNFKN-YPAWHYETSA-N 455.672 4.470 0 40 JIAB O=C(NC1CC1)[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 8754676 ZHKZPOSTNWYCHI-RXVVDRJESA-N 469.994 4.341 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816089 KDNCITSKFHYHCF-FQEVSTJZSA-N 477.671 4.397 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2F)c1 8831286 XMBSBNQBSVGUIN-UHFFFAOYSA-N 458.296 4.346 0 40 JIAB COc1ccc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)[nH]c2c1 9095737 TXCVADIIKHKIQZ-UHFFFAOYSA-N 466.485 4.158 0 40 JIAB O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccccc1)c1cccc(F)c1 9278932 YZWPDEBCQIKRMD-UHFFFAOYSA-N 487.560 4.018 0 40 JIAB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)COc2ccc(Cl)cc2)c1C(N)=O 9390701 KDZMFJCFFKMOEV-UHFFFAOYSA-N 458.923 4.146 0 40 JIAB COc1ccc2c(c1)/C(=C1\N=C(c3ccco3)OC1=O)C=C(c1cc(OC)c(OC)c(OC)c1)O2 9435465 DVOSXSMVNCOULI-QJOMJCCJSA-N 475.453 4.462 0 40 JIAB CC[C@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccc(Cl)cc3c2=O)cc1 9442717 BYPHLEZZNYETAM-QWHCGFSZSA-N 458.971 4.228 0 40 JIAB O=C1O[C@H](c2ccccc2)Cc2cc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)ccc21 9450132 YYWWYLBOXVLXGL-VWLOTQADSA-N 460.574 4.396 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)S1 9586783 KVXPEPDGAMGLBL-QFIPXVFZSA-N 480.634 4.108 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCC[C@@H]3C(N)=O)n2C2CCCC2)cc1 9594134 YEZZDKNVJKRLBU-HXUWFJFHSA-N 469.655 4.316 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)cc1 9633061 MMUKLQUCMBAPRV-UHFFFAOYSA-N 462.506 4.214 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc(OCC)c1OCC 9666118 FHQHXAVRYAUHNR-UHFFFAOYSA-N 481.549 4.481 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 9666313 YCSMIZMRDHULQW-MRXNPFEDSA-N 494.594 4.475 0 40 JIAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)Sc3nnc(Cc4ccc(OC)cc4)n3N)n2)cc1 9877360 UGINUDASPZFJQV-OAHLLOKOSA-N 494.646 4.397 0 40 JIAB CC(C)Cc1ccc([C@H](NC(=O)CCc2ccc(S(N)(=O)=O)cc2)c2cccs2)cc1 9984236 BNAXXBBYDNBMIV-DEOSSOPVSA-N 456.633 4.432 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c1C 10315259 APQRQWJBQOHGSK-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)ccc1Cl 10333659 CVXCHGYIYOYAFE-UHFFFAOYSA-N 490.940 4.484 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccc(C)cc1 10449751 OUESEXDRVSPBOD-HXUWFJFHSA-N 464.587 4.485 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)s1 10687780 LAFHJAZBDQPJMH-UHFFFAOYSA-N 483.974 4.219 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)c(C)c1 11665580 USIPQNHVRXZFBX-IAGOWNOFSA-N 468.579 4.272 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCCSc2ccccc21 12553367 XRIMXQVVCLJGAH-UHFFFAOYSA-N 493.654 4.340 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccccc2)cc1 12628637 PZBYWWWFPVLGIA-XMMPIXPASA-N 473.598 4.264 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)ccc1Cl 12777309 KJPYWLKCXXCTBU-OAQYLSRUSA-N 496.079 4.300 0 40 JIAB NC(=O)[C@H]1CC(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)=NN1c1ccccc1 12810197 GFAMWLCJNXYEIQ-GOSISDBHSA-N 474.373 4.099 0 40 JIAB O=C(NCc1ccccc1OC(F)F)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12827543 CYDYYWKUKOXNNH-UHFFFAOYSA-N 450.438 4.158 0 40 JIAB O=C(O[C@H](c1cc(F)cc(F)c1)C(F)(F)F)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12915485 IZJONXABAUQBQY-QGZVFWFLSA-N 499.841 4.100 0 40 JIAB CCOc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)C(C)C)cc1OCC 13000192 BZYZYROTEPHSBH-AUSIDOKSSA-N 494.679 4.460 0 40 JIAB O=C(CSc1ncccc1C(=O)Nc1ccnn1Cc1ccccc1)Nc1ccc2c(c1)OCO2 13015275 RPSCKSVQARQYCY-UHFFFAOYSA-N 487.541 4.038 0 40 JIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1Cl 13609666 JQAYFKNOTYPHLX-UHFFFAOYSA-N 462.889 4.496 0 40 JIAB CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21 13897534 YXLDZFCJYJHLCN-IQGLISFBSA-N 467.525 4.202 0 40 JIAB CN(CC(=O)NCc1ccco1)C(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 14119170 DSPDALNIIBMKCG-UHFFFAOYSA-N 462.937 4.103 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CN1CCc3sccc3[C@H]1c1cccs1)CC2 14139822 JEZOMISZDQFMGD-DEOSSOPVSA-N 454.617 4.359 0 40 JIAB C[C@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 14154631 IWBKLYIAVYGITL-CQSZACIVSA-N 461.436 4.198 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N(C)Cc4c(F)cccc4Cl)C3=O)ccc2c1 16046206 OQCMIVABBGURLG-VWLOTQADSA-N 483.927 4.067 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 18068830 MUUZFFUDOQWBMA-ZDXQCDESSA-N 494.931 4.417 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 18099670 PISCIZBWRDWMRC-UHFFFAOYSA-N 455.543 4.364 0 40 JIAB COc1cc(CNC(=O)Cn2c(S)nnc2-c2cccs2)ccc1OCc1ccccc1 18161145 ZNROVLYSPUOJIE-UHFFFAOYSA-N 466.588 4.199 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 20036249 AZOSOPSLQGHQFK-LBPRGKRZSA-N 464.893 4.011 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1 20107890 ROQKMTJELMSDFA-UHFFFAOYSA-N 457.640 4.017 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20451382 RPWPESGWVDAAGI-SFHVURJKSA-N 465.413 4.062 0 40 JIAB CCCOc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20462675 YONQYDHGYDDSHZ-UHFFFAOYSA-N 460.625 4.438 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Sc1ccc(Cl)cc1 20493288 YIAHTJJJMAJUDQ-AWEZNQCLSA-N 455.001 4.252 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc(C)c(C)c2)ccc1N1C(=O)c2ccccc2C1=O 22567017 DIJHCXSHHCUEBL-UHFFFAOYSA-N 459.527 4.239 0 40 JIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccc(Cn4cc(Br)cn4)cc3)c12 22575106 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463.556 4.246 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C)c3ncccc23)cc1S(=O)(=O)N1CCCCCC1 31093108 PHDGQNAZLFKPFF-UHFFFAOYSA-N 453.564 4.369 0 40 JIAB CCc1ccc(-c2noc(CCC(=O)NCC[C@](O)(c3ccc(C)o3)C(F)(F)F)n2)cc1 31571282 GGQFMYJLYGXITD-NRFANRHFSA-N 451.445 4.089 0 40 JIAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1 32093596 QHPISVKLGWEDSR-AREMUKBSSA-N 484.556 4.377 0 40 JIAB C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)C(=O)N(C)C1CCCCC1 32721617 FRLWNUIOPFJRPX-LJQANCHMSA-N 492.682 4.108 0 40 JIAB COc1cc(C)ccc1Oc1ccc(NS(=O)(=O)c2cc(/C=C/C(=O)O)ccc2OC)cn1 32915879 XSBQPJSLBUYMML-IZZDOVSWSA-N 470.503 4.098 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 33622360 YYHJYEITFGULLH-OMCISZLKSA-N 499.734 4.300 0 40 JIAB CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 33734135 YOGKZSBKWKTSAD-IOASZLSFSA-N 452.376 4.213 0 40 JIAB COc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3cccs3)cc2)cc1 38654732 SGOYXCARGLQYFL-UHFFFAOYSA-N 492.626 4.281 0 40 JIAB NC(=O)CSc1ncc(-c2ccc(Br)cc2)n1-c1ccc(OC(F)F)cc1 44088276 LIROEQZOYYFJLY-UHFFFAOYSA-N 454.296 4.481 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c(C)c1 57493001 OIHVLBWHXFCLEU-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCOc1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccccc2)cc1 59475192 YMWDJUKMRYAIGW-UHFFFAOYSA-N 468.619 4.366 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)cc1S(=O)(=O)Nc1ccccc1Cl 60335466 INMGVAFMYOHZNN-QGZVFWFLSA-N 475.998 4.036 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n12)CCCC3 100386117 JMLIHUSIBUYMDG-UHFFFAOYSA-N 481.603 4.282 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 101245022 UFYYXMOISBUMNI-ZEVJAHDQSA-N 488.540 4.326 0 40 JIAB CCc1ccc(-n2nc3c4cc(C(=O)NCc5ccc(OC)cc5OC)ccc4[nH]cc-3c2=O)cc1 101282393 COGBHIYIQNHGHJ-UHFFFAOYSA-N 482.540 4.328 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 136786348 CKZAHMJDNFJSRR-FDFHNCONSA-N 484.430 4.471 0 40 JIAB 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Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408658689 KACNCNWBTSUQHE-DQOBCGMHSA-N 488.584 4.496 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408661974 MHHAWSHIXYULEA-JUKHOIEZSA-N 486.568 4.272 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3)C(=O)[C@H]21 408662074 MVCBRRRNIQBJDX-GYVGSTJSSA-N 478.932 4.146 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408663582 QATNUCFMGGIHMU-USEHDAJUSA-N 487.339 4.324 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(Cl)cc1Cl 408701794 FVYWVVCPZIVRBK-UHFFFAOYSA-N 471.406 4.497 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)N(C)C2=S)cc1 409042136 BMPQWVWLIAASPO-YBEGLDIGSA-N 463.353 4.166 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(F)c1C 409166658 DSZJSEZXGOTKKA-UHFFFAOYSA-N 499.612 4.295 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409195924 SQVFEDURWOYLDN-UHFFFAOYSA-N 464.893 4.453 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409202805 SKYHLCKATPAZPB-MPGAHLTBSA-N 495.601 4.376 0 40 JIAB O=C(COc1cccc(Br)c1)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1 500376560 LRVGVCWGXZOKHB-UHFFFAOYSA-N 472.166 4.119 0 40 JIAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2n[nH]c(C3CCCCC3)n2)c2ccccc21 575443587 VXSIGWQUYDTHCB-LJQANCHMSA-N 466.586 4.419 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4ccc(Cl)cc4Cl)CC3)CO2)O1 585263558 MJNBTNMBORFRLA-SXWKCWPCSA-N 486.436 4.479 0 40 JIAB CC(C)N(CCOc1ccc(CN2CC[C@@H](O)[C@](O)(COc3cccc(Cl)c3)C2)cc1)C(C)C 585270989 DZGFWCDYIGWDQQ-KAYWLYCHSA-N 491.072 4.214 0 40 JIAB COC1(COc2ccc(C)cc2C)CCN(CC2(O)CCN(c3ccc(F)cc3)CC2)CC1 585282349 IDBCYBBTGWQFDE-UHFFFAOYSA-N 456.602 4.334 0 40 JIAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(C(=O)c6ccc7nc[nH]c7c6)CC5)(C4)C2)C3)cc1 619744713 CCMIQGGJXYPVRL-ZLBTVSDASA-N 498.627 4.394 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)COc2ccccc2C1 643579519 DJRWRBLEWOQWIU-UHFFFAOYSA-N 476.621 4.497 0 40 JIAB O=C1NCCN(C(=O)Cc2ccc3c(c2)OCO3)CCOc2ccc(C3CC3)cc2Cc2cccc1c2 1615133658 SZXBNGXAJBTWFG-UHFFFAOYSA-N 498.579 4.077 0 40 JIAB O=S(=O)(c1cccc2cccnc12)N1CCC[C@H](COc2ncccc2C(F)(F)F)C1 1889015950 YUBFKRBFXSCVLE-HNNXBMFYSA-N 451.470 4.128 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 914272 XHJCUBUZXYLNHB-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB Cn1cccc1[C@@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 922751 BWKIUKBXUGIBMQ-SANMLTNESA-N 488.567 4.132 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 923421 GFNJUILHRDDBKY-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccc(OC)cc2)cc1 925403 FEMVYAACOWXRMK-UHFFFAOYSA-N 489.601 4.305 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380161 YUMQRFGENIIAOF-XMMPIXPASA-N 462.502 4.464 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1cc(OC)c(O)c(OC)c1 1459580 CNEBAKHLXPAUMU-UHFFFAOYSA-N 485.508 4.042 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)O 2179443 QHQJLYLVMYVGSQ-LZYBPNLTSA-N 496.310 4.297 0 40 JIAB CC(C)Cc1nc2sc3c(SCC(=O)N4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 2219802 KWONELPNVGCZHM-UHFFFAOYSA-N 486.663 4.240 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1ccc(Cl)cc1F 2626055 SBOREPYXPGGJAV-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCc1cccs1 2725954 IQXQWNBXHUWASN-UHFFFAOYSA-N 450.545 4.133 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1 3517118 VQYWMBVEXZFKRF-UHFFFAOYSA-N 461.034 4.121 0 40 JIAB COc1ccccc1-n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3544792 NTDSJIDSHCUBAN-QGZVFWFLSA-N 457.555 4.464 0 40 JIAB COC(=O)[C@@H](NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C 5084775 HYLBJCWJBAFCRX-RPBOFIJWSA-N 476.642 4.353 0 40 JIAB O=c1ccc(S(=O)(=O)N2CCCC2)cn1Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 8884287 DFMUTZQIQQSMQX-UHFFFAOYSA-N 495.004 4.187 0 40 JIAB C[C@@H]1C[C@@H](NC(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC(C)(C)C1 9132443 FZWLOOSYXFSHLI-FVQBIDKESA-N 455.580 4.485 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC 9245537 LLFYVRUIECFWFJ-UHFFFAOYSA-N 470.957 4.342 0 40 JIAB CCCC(=O)Nc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9289269 GWJYKAXTRWGMRP-UHFFFAOYSA-N 463.987 4.118 0 40 JIAB CC[C@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328818 QXSLHCSPXSFAAS-XOBRGWDASA-N 483.569 4.157 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1ccc2nnc(-c3ccc(OC)c(OC)c3)n2n1 9415437 ACUMDKGOVSZTPY-UHFFFAOYSA-N 485.953 4.201 0 40 JIAB COc1ccc(CCNC(=O)CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)cc1OC 9441417 WLHVYFOVRDZTDA-UHFFFAOYSA-N 474.557 4.372 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9459767 ROKUWYYSYYMAFG-HXUWFJFHSA-N 450.000 4.232 0 40 JIAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 9489519 VJCQNKJOUJTPNT-IBGZPJMESA-N 490.585 4.282 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 9499864 YWCLJBJOZOOJNP-UHFFFAOYSA-N 461.543 4.211 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(F)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 9717024 COFXKORSCLEXRY-UHFFFAOYSA-N 455.536 4.228 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2ccccc2)cc1 9777512 BOCBBTUYBJPUMU-XMMPIXPASA-N 489.597 4.277 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(F)cc3c2=O)cc1 9857367 QDIOQGDNUFNAAD-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3cccc(NS(C)(=O)=O)c3)n2)cc1Br 10554751 QJJLNQXEDZLUGQ-UHFFFAOYSA-N 482.381 4.205 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccc(COc4ccccc4)cc3)CC2)cc1 10567085 QYWWYFBRLCSBFA-UHFFFAOYSA-N 464.587 4.157 0 40 JIAB C[C@@H](OC(=O)C[C@@H]1Sc2ccccc2NC1=O)C(=O)Nc1nc(-c2ccccc2)cs1 12425146 FWGOVFDDQBCDRX-ACJLOTCBSA-N 453.545 4.183 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)[C@H]1COc2ccccc2O1 12471694 LMAUCDDGOPRLGR-PKTZIBPZSA-N 468.575 4.413 0 40 JIAB Cc1c(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)c(=O)n(-c2ccccc2)n1C 12686300 VWHNFCSKUOYSHJ-HSZRJFAPSA-N 453.498 4.191 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)C1=O 12879680 IBRWYAGHXJAGPC-GDJIYFAZSA-N 471.557 4.093 0 40 JIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)nn2)n1 13010142 GNQYVBNKOOUDIT-UHFFFAOYSA-N 454.943 4.477 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13112969 IVNXVYPQABPNRA-UHFFFAOYSA-N 461.587 4.081 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506517 JDYZJZRYWWLYPP-QHCPKHFHSA-N 496.658 4.153 0 40 JIAB CCc1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2c3c(sc2n1)C[C@@H](C)CC3 13510218 HATPXMBTEFXGBR-AWEZNQCLSA-N 484.622 4.246 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1OC 13583738 JUVYXOYFMLODEX-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB COc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13680846 LKVUZNJWDLESDS-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945671 UDZGAPYDTUDQCH-NDEPHWFRSA-N 467.569 4.462 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2Cl)CC1 14276921 QCPNZFMNTLACDR-UHFFFAOYSA-N 485.824 4.442 0 40 JIAB CCc1ccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)cc1 15390678 ZZMNMDZWCYDGMD-UHFFFAOYSA-N 484.556 4.370 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16012471 PHNKIEJBFCVDLE-PCQCASEHSA-N 490.774 4.386 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)c2cccnc2N2CCOCC2)c2ccccc21 16289596 FFBAUPXYLKTKIH-UHFFFAOYSA-N 455.514 4.117 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1 18948369 ARRLDSRRDYFWPR-UHFFFAOYSA-N 489.528 4.270 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)Nc1ccc(N2CCCCCC2)cc1 19133154 XIHFOHBYJWIUAB-UHFFFAOYSA-N 484.670 4.312 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)c(=O)[nH]c12 19236440 QYBAVQJFXTZEEV-RUZDIDTESA-N 454.578 4.476 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 19856406 VWHOGENMGLGGHO-UHFFFAOYSA-N 479.602 4.353 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Cl)c1)N(CCCN1CCOCC1)C3=O 19861546 YATSVDLYNAJJRZ-QFIPXVFZSA-N 452.938 4.022 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20016314 AXIXFZKIPVWLGC-LLVKDONJSA-N 484.418 4.428 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)cc1 20106625 CIQJTDZEGUENOC-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB COc1cc(OC)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(F)cc2)c2ccccc23)c1 20573814 UNTALQHUHGWLTA-VWLOTQADSA-N 464.518 4.323 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccc(Cl)cc5)nnn4c3c2)cc1 21867297 SFKVMCDUPHIANF-UHFFFAOYSA-N 459.893 4.242 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)c(C)n2n1 22021196 FNDGYFXGNCOTBL-UHFFFAOYSA-N 453.568 4.466 0 40 JIAB O=C(Nc1nc(=O)c2c3c(sc2[nH]1)CN(Cc1ccccc1)CC3)c1ccc(Cl)cc1 22531127 QZBVBKNGSNIWNV-UHFFFAOYSA-N 450.951 4.449 0 40 JIAB O=C(c1ccccc1I)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605117 XYGUHPLYPBLSFT-UHFFFAOYSA-N 489.382 4.373 0 40 JIAB COc1cccc([C@H](CNC(=O)CNC(=O)C2CCCCC2)c2c[nH]c3ccccc23)c1OC 23600617 GTPVSUYWKHAJPD-QFIPXVFZSA-N 463.578 4.130 0 40 JIAB O=C(c1cccs1)N1CCN(Cc2nc(=O)c3sc(-c4ccc(Cl)cc4)cc3[nH]2)CC1 23957088 XNTKQGWURMPJCK-UHFFFAOYSA-N 471.007 4.325 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc4c(cc3Br)OCCO4)cc2)c1C 24575132 VBUVCCAFSWWWHL-UHFFFAOYSA-N 486.322 4.143 0 40 JIAB Cc1cc(N2CCN(CC(=O)N3CCc4sccc4[C@@H]3c3cccs3)CC2)nc(C(C)C)n1 24781505 LFKSZDLPOFEDTF-XMMPIXPASA-N 481.691 4.328 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)COc3cccc(Br)c3)CC2)c(OC)c1 26001300 DHFFNXSFUYQMPP-UHFFFAOYSA-N 462.340 4.170 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)ccc21 27276478 LEGVQKAVLBTLJM-UHFFFAOYSA-N 454.523 4.369 0 40 JIAB O=C(c1ccccc1Br)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 28228545 GJFOZMBIUPPJEG-GOSISDBHSA-N 458.377 4.432 0 40 JIAB COc1cc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC 28493767 BVZMTNTXIZTUKL-UHFFFAOYSA-N 452.473 4.013 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 33651203 XNTKGBRXPRNPDK-MRXNPFEDSA-N 467.595 4.169 0 40 JIAB COc1ccc([C@@H]2[C@@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CN[C@H](C)c2cccs2)cc1 36446965 NHVDFVQMDKPIRJ-MYFBNQOLSA-N 474.586 4.237 0 40 JIAB Cc1nc2n(c1CCNC(=O)CSc1nnc(-c3ccccc3)n1-c1ccccc1)CCCC2 40158516 UVTJMJGGPJRBSB-UHFFFAOYSA-N 472.618 4.227 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COc3cccc(C)c3C)n([C@H]3CCS(=O)(=O)C3)n2)cc1C 41156044 VEFMFJAFHWAGRF-NRFANRHFSA-N 467.591 4.161 0 40 JIAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@H](C(=O)NCc5ccccc5)C4)nc23)cc1 49421272 VFNJQKBMNWIBFT-FQEVSTJZSA-N 458.587 4.493 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270877 SZVLWVRDQRLDQO-LEWJYISDSA-N 475.511 4.029 0 40 JIAB C[C@H]1CCCN(Cc2ccc(CNC(=O)Cc3csc(NC(=O)Cc4cccs4)n3)cc2)C1 69615434 MRQXJKUGBKBBAQ-SFHVURJKSA-N 482.675 4.477 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1oc(CSc2ccccc2)cc(=O)c1O 85876567 SHMAMWZQRLAKMB-SFHVURJKSA-N 456.516 4.350 0 40 JIAB biogenic COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)C1=O 89677827 WGBLPWIHLQAWPV-MHZLTWQESA-N 473.529 4.288 0 40 JIAB Cc1cccc(N2CCN(CCNC(=O)c3cc(Br)c(Br)s3)CC2)c1 96435762 GZNLHDRQADMEDT-UHFFFAOYSA-N 487.261 4.134 0 40 JIAB CCOc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)n2C 100860497 JQVZQDCQFXBNAS-OCEACIFDSA-N 495.626 4.200 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086795 DRIPGVSIYARKFZ-VGOSHASMSA-N 460.961 4.251 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 102761762 DUSXTIOBMSQWOZ-DSNGMDLFSA-N 476.504 4.280 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)C2)cc1 139488016 QKDNLEQFEJTBOR-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB Cc1cc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)ccc1Cl 223155117 BNKLFZUDBQEDDK-BJKOFHAPSA-N 482.053 4.139 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224662208 MCMFVMKZDNSVDW-UHFFFAOYSA-N 452.576 4.024 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224700628 JJGNANPTHIHHAU-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 225200777 TUFBUSKWPBMMQW-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB CCOc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 225776310 UKNSJULIEWFWPM-UHFFFAOYSA-N 476.664 4.381 0 40 JIAB CCNc1nc(C)c(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N(C(C)=O)[C@@H]3Cc2ccccc2)s1 257300181 RTFTZLZYRUKINX-SDYYUIKVSA-N 466.651 4.499 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801573 FHHWRFJHKXBNPL-LAUBAEHRSA-N 477.026 4.468 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408614931 JYWVJPWPVOQWBD-KRWDZBQOSA-N 465.912 4.401 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(C)cc1C 408617318 AQFAUQJBKHERFM-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408659302 KPRKKGCSOYJCOU-UEVCKROQSA-N 472.541 4.026 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c(C)c1 408673834 XTRCNPJGLPKHER-FEWCVYDTSA-N 474.557 4.188 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 408924037 MYNUIGUIAIPNJG-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)cc2)C1=O 409200592 IRMXUYOZGHHUOH-WBRURWICSA-N 482.558 4.391 0 40 JIAB Cc1c(C)n(C[C@H](O)CN(CCCO)Cc2cccc(OCc3ccccn3)c2)c2ccccc12 585270320 UPEWVXYYPVJDRR-AREMUKBSSA-N 473.617 4.478 0 40 JIAB COc1ccc(C)cc1CC(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OCCC1 643558478 NUHJXEVEWYDQNF-UHFFFAOYSA-N 458.986 4.363 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(CC3CCCC3)CC2)C(=O)N1 643581463 SOTSWZCSBQWEEG-NRFANRHFSA-N 455.643 4.146 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3cnn(C)c3C)n2)cc1 920532 UFSRJTDMHPWFSC-UHFFFAOYSA-N 465.501 4.012 0 40 JIAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(Cl)cc1 2311670 IZYASTVBCVBFJY-OAQYLSRUSA-N 483.977 4.471 0 40 JIAB CCOc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)c1 2359301 XIVYNVNRTWTRGX-UHFFFAOYSA-N 471.892 4.461 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccccc2F)nc2c(oc3ccccc32)c1=O 2713551 AQZNKGSVMQSHSQ-UHFFFAOYSA-N 455.511 4.439 0 40 JIAB CCOc1ccccc1[C@H]1Nn2c(nnc2C(F)(F)F)S[C@H]1C(=O)c1ccc2c(c1)OCCO2 3338023 LUGUAAMZZOZUAH-IEBWSBKVSA-N 492.479 4.109 0 40 JIAB NS(=O)(=O)c1ccc(CN[C@@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1 3431321 DSMPNPWQQOMDFY-HXUWFJFHSA-N 497.926 4.476 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)cc1 3635609 KGHPFUYMDBDNNG-UHFFFAOYSA-N 461.499 4.075 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 6089909 LNOVJHOLHQZTPZ-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@H](C)Oc1ccccc1 6135590 RIMJEWCPIPBGOF-SFHVURJKSA-N 467.595 4.005 0 40 JIAB CCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2nnnn21 8717609 JXAFOVHKHLMCMV-FQEVSTJZSA-N 483.370 4.460 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3cccs3)nnc2-c2ccccc2OC)cc1 8720479 NOFVPVJYLOWONX-UHFFFAOYSA-N 480.615 4.464 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CNc2ccc(C(=O)N(C)C)cc2)cc1OC 8726014 JEGKLVYIKQDKSS-NRFANRHFSA-N 492.601 4.257 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1OC)S2 9295010 XAPRNUIXIZLRNL-UXHICEINSA-N 473.986 4.299 0 40 JIAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)n1 9302556 RJZMGSHQPCGNCZ-ZDUSSCGKSA-N 479.031 4.232 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)N2CCCCC2)cc1 9338356 ASQBKOAOUSHUDB-SANMLTNESA-N 493.629 4.453 0 40 JIAB C[C@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9338568 QJAGQSYONZKKQY-HNNXBMFYSA-N 496.662 4.026 0 40 JIAB CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc(Br)c(C)c1 9410335 ISZFWQTTXQYSMX-UHFFFAOYSA-N 460.328 4.244 0 40 JIAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1 9424291 BSAOXYUUCIQNCQ-QFIPXVFZSA-N 459.608 4.484 0 40 JIAB COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1OC(F)F 9439874 GHACYZJQMOTXDN-DHZHZOJOSA-N 480.533 4.432 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 9465094 GXERKVCATLIRLV-UHFFFAOYSA-N 456.951 4.348 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nncn1-c1ccccc1 9507501 ONENHMHPKVUSJO-UHFFFAOYSA-N 452.458 4.042 0 40 JIAB Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4cccc(Cl)c4C)n3n2)c1 9569107 YKSTWHQJKRESTQ-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4ccccc4F)ccc32)cc1 9569267 FEEYJKQKZWDGFW-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9751501 GJSREWAFRWVEJG-UHFFFAOYSA-N 476.583 4.133 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1 9857294 HLDDIGYCFBALLT-UHFFFAOYSA-N 490.581 4.434 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCC1=CCCCC1 11316151 TZWMOYZEYQPSCV-MUUNZHRXSA-N 491.588 4.417 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)S[C@H](C)C2 11726636 FYZMRGYFXVJSCF-MRXNPFEDSA-N 467.616 4.458 0 40 JIAB O=C(Nc1nc2c(s1)CCCC2)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 11986798 HHLUUYNFGHQMGU-UHFFFAOYSA-N 492.022 4.285 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1 12003641 HJHOFGZMOLMXTF-UHFFFAOYSA-N 456.907 4.451 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478325 PSFCQRFFKKBJBU-QHCPKHFHSA-N 490.564 4.141 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2F)cc1 12487691 FVHJKULCFHPGHX-VWLOTQADSA-N 489.503 4.141 0 40 JIAB CCn1c(/C(Cl)=C/c2ccc(Cl)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12525283 RUPZVIRSQOCADE-AQTBWJFISA-N 466.390 4.467 0 40 JIAB C[C@H](NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(S(N)(=O)=O)cc1 12556540 AZSVGPNBBHMJST-KRWDZBQOSA-N 492.626 4.361 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)c1 12563290 IZYFBJRGARORLR-UHFFFAOYSA-N 480.586 4.103 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3CC(=O)N(C)c3ccccc3)CC2=O)cc1 12627912 GMADWIXNIPCEBO-IBGZPJMESA-N 454.530 4.228 0 40 JIAB O=C(OCc1ccco1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 12655583 ITIKXZRWUFBHGC-ZDLGFXPLSA-N 470.275 4.285 0 40 JIAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccnc1 12805406 AELFIWLEONTYJW-PBHICJAKSA-N 496.662 4.471 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C 12863130 SAWKXMKCWRGGON-UHFFFAOYSA-N 450.582 4.050 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12905681 WVXDLPMCVLYJFY-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB CCOc1ccc(NC(=O)c2sc3nc(C)nc(C)c3c2C)cc1S(=O)(=O)N1CCCCC1 12972114 RQDNBHJQNRZCMF-UHFFFAOYSA-N 488.635 4.442 0 40 JIAB O[C@H](c1ccccc1)C1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 12980049 DXCDEBWGBFALFT-RUZDIDTESA-N 478.662 4.352 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O 12992880 PZQWWEATNRCFJI-MRXNPFEDSA-N 482.787 4.003 0 40 JIAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495449 UVFHVAVAUPLECC-DQEYMECFSA-N 486.620 4.198 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(OC)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496345 BOJZINAADWHJMW-JOCHJYFZSA-N 477.638 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cccc(C)c2C)cc1 13632748 VALKGOMVDFVTLJ-UHFFFAOYSA-N 471.667 4.045 0 40 JIAB O=C(Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3)c1ccccc1 13730044 ZTKQDMIKPDWCCS-UHFFFAOYSA-N 454.555 4.458 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c1 14271814 AINPVWUTRUGUBH-UHFFFAOYSA-N 461.031 4.398 0 40 JIAB CCCCOc1ccc(C(=O)NOCC(=O)Nc2ccc(Br)c(C)c2)cc1OC 14352522 QEXKNOZYRPKLDS-UHFFFAOYSA-N 465.344 4.245 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 14412611 DQWATSXOXFOEDY-UHFFFAOYSA-N 490.940 4.408 0 40 JIAB COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@H](c4ccccc4)C(=O)N23)c1 15783506 RBVTWHGEFBFNGQ-HSZRJFAPSA-N 470.554 4.076 0 40 JIAB C[C@H]1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(-c5ccco5)nn4c3=O)ccc2O1 16736139 FVAGLDLGIGUJCZ-ZGWJWYQGSA-N 493.548 4.135 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCc2ccccc2)s1 17316770 JRQALWCLGSVXTO-UHFFFAOYSA-N 471.025 4.078 0 40 JIAB Cc1nnc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n1-c1ccccc1 18403899 RWPJYSHRGPJPKF-HSZRJFAPSA-N 452.580 4.343 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCc3ccccc3C2)cc1 19941460 IQYGEUGJRIQIET-HHHXNRCGSA-N 492.583 4.028 0 40 JIAB CCc1ccc([C@@H](CNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(S)nc3c2)N(C)C)cc1 23236813 CFAUZPSWYWOXHL-XMMPIXPASA-N 490.604 4.409 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(OCc3csc(C)n3)cc2)cc1 23908762 COQUDVLXAOSATH-DEOSSOPVSA-N 451.592 4.142 0 40 JIAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5o4)C3)ccc21 24692669 RCSQUNAUWDSJFA-QGZVFWFLSA-N 472.522 4.225 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSc1ccc(C(=O)O)cc1 25048931 FQSPVFJQWJFXRG-UHFFFAOYSA-N 460.861 4.246 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2cccs2)cc1 26963582 APGQCVDQDUNKMS-UHFFFAOYSA-N 455.532 4.328 0 40 JIAB Cc1nonc1COc1ccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)cc1 27794487 ZDICTZYTBIFOCG-UHFFFAOYSA-N 457.512 4.492 0 40 JIAB Cc1nn(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)c(C)c1Cl 27981218 WVAIJVASLVSAGR-UHFFFAOYSA-N 491.982 4.304 0 40 JIAB COc1cccc([C@H](NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)c2nccn2C)c1 32899741 JMYBHHOTBGIYFX-QHCPKHFHSA-N 461.591 4.229 0 40 JIAB CCc1ccc(-c2cc3c(O)nnc(SCc4nc(-c5ccccc5OC)no4)n3n2)cc1 38655089 DQSYNMVTELPKAU-UHFFFAOYSA-N 460.519 4.410 0 40 JIAB C[C@H]1C[C@H](C)CN(C2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)CC2)C1 40135634 KDXGGWVUSRDKKX-PMACEKPBSA-N 450.627 4.096 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(OC)cc1 44899786 PHUNFVPPZIVMEL-JOCHJYFZSA-N 465.015 4.158 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1NS(=O)(=O)c1ccccc1 44949242 NEYSOXANTVIERM-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(Br)c3)c2c1=O 48989163 NDRVOPYFIISYGU-UHFFFAOYSA-N 495.377 4.303 0 40 JIAB O=C(Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O)Nc1ccc(Br)cc1F 49002451 PBUHYQRKDRHAIB-UHFFFAOYSA-N 487.260 4.245 0 40 JIAB CC(C)C[C@@H]1N[C@H](C(=O)N2CCC(NC(=O)c3ccccc3)CC2)Cc2c[nH]c3cccc1c23 49171450 BOQRKNNDUGXTDT-DQEYMECFSA-N 458.606 4.190 0 40 JIAB biogenic,in-vitro O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccccc1Cl 57472837 RQTCZEIOSAUWFV-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2c3ccccc3[C@@H](C(N)=O)C[C@@H]2C)c2c[nH]c3ccccc23)cc1 62640160 RJOPHKPUZPBPFF-LQGLAIQGSA-N 496.611 4.292 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237586 HFLOKKCIWAZXMW-OAHLLOKOSA-N 466.538 4.139 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3C(F)(F)F)c2C)c(Cl)c1 67323408 JMXDKHNCYWSQRL-UHFFFAOYSA-N 451.836 4.458 0 40 JIAB O=C(Nc1sccc1C(=O)NC1CC1)c1cc(Br)c(Br)s1 84618168 YKZDWRHSIWHOMQ-UHFFFAOYSA-N 450.177 4.479 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086836 WLTHKASRLBTGQR-VXEOITIQSA-N 468.597 4.414 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)Nc1cccc(C(F)(F)F)c1 111879815 NUGCYBJRSITLQN-UHFFFAOYSA-N 474.435 4.430 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 139062268 BXOXXPUTHKLFJH-INIZCTEOSA-N 452.894 4.037 0 40 JIAB O=C(COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccccc2)C1=O)Nc1ccccc1 214486787 XCLIEMQELQYUPQ-PXLXIMEGSA-N 487.537 4.379 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 222754326 JMJVIESZFKVPNC-SFHVURJKSA-N 468.575 4.161 0 40 JIAB CC(C)Oc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 223124093 CHZOKJOBHZUASC-UHFFFAOYSA-N 495.026 4.142 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1OCC 223634006 DVSZYKPUCALESK-CQSZACIVSA-N 452.598 4.204 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223736964 SDXXQMDBNXTVPI-DEOSSOPVSA-N 477.605 4.095 0 40 JIAB CCc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 223768201 GVZBCFJURFYEOS-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 224174415 IGJSLOZEWPSCOE-CYBMUJFWSA-N 479.813 4.305 0 40 JIAB COc1ccccc1OCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 224400807 LVDHECFHBHRDII-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1cc(Cl)cc(Cl)c1 224654328 LLJZGZJDBWBAJR-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 224775076 KKPXBELVAJIXAV-KRWDZBQOSA-N 465.000 4.350 0 40 JIAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(CC)cc2)S(C)(=O)=O)cc1 224883507 NHXMRMGXCFTPOV-UHFFFAOYSA-N 460.640 4.333 0 40 JIAB COc1ccc(NC(=O)N2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)cc1 225474398 GXRDEOPCJJBQJO-UHFFFAOYSA-N 478.618 4.226 0 40 JIAB biogenic,in-vitro CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225631725 ZIFOUMVMWCKZLN-UZUQRXQVSA-N 477.001 4.458 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(C)s1 225659622 YVQGVKMIOVCVDX-FGZHOGPDSA-N 452.605 4.461 0 40 JIAB Cc1ccc(OC[C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1C 225752411 FTCRVZBGSCICPS-LJQANCHMSA-N 482.627 4.474 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 226086833 YRPFHAWRVIESRA-HNNXBMFYSA-N 459.593 4.213 0 40 JIAB O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@H]21 229850027 YMNWZTLIICAIHI-DHLVSJIASA-N 470.562 4.488 0 40 JIAB biogenic Cc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)CC(C)C)C3)cc1F 257252210 JTYAUIFEJYZBLS-UHFFFAOYSA-N 467.651 4.015 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 408641135 KQFHKGYHDYUXEB-SAVREHANSA-N 474.557 4.188 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408652460 OPPLBJXIFKRGFP-LVNJIZSUSA-N 471.340 4.265 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1F 408694630 LBFAUDUYBKVQAO-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC 409344970 JTXGSAQWZSXVHI-ZDLGFXPLSA-N 497.411 4.151 0 40 JIAB Cc1sc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C)nc1-c1ccccc1 409358165 KOTWSCAKCUDJDN-UHFFFAOYSA-N 496.593 4.047 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)O[C@@H](C(=O)NCc2cccnc2)c2ccccc23)c1 585109543 BDZSVIINICLQNA-RUZDIDTESA-N 455.558 4.218 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCCn1cccn1 585274305 IQXUYCRGCWYTAT-MUUNZHRXSA-N 479.621 4.465 0 40 JIAB CO[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCN3CCCC3)c2)C1 585279112 CVUZXWQFYKKEDE-AREMUKBSSA-N 475.029 4.111 0 40 JIAB O=C(CCC1CCCC1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574964 FYUTXSXGTKUUSD-UHFFFAOYSA-N 456.627 4.263 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643588044 AIPMLMHDOKTIAC-DHIUTWEWSA-N 469.670 4.170 0 40 JIAB CCCn1c(SCc2nc(-c3cc(OC)ccc3OC)no2)nc2ccc(F)cc2c1=O 823026480 JFCARKNQQXRWGK-UHFFFAOYSA-N 456.499 4.305 0 40 JIAB O=C(NCc1ccc(C(=O)Nc2ccc(F)cc2)cc1)N[C@H]1COc2c(F)cc(F)cc2C1 1670411138 NQDBEQHQPRUQJG-HXUWFJFHSA-N 455.436 4.159 0 40 JIAB CC(=O)NC1(CC(=O)N2CCC[C@@H]2c2cc(Nc3ncc(C)s3)nc(C)n2)CCCCC1 2037835084 XGGOAOKOODPQEJ-LJQANCHMSA-N 456.616 4.186 0 40 JIAB COc1cccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC 645094 HNAOHUIEBGVNHW-QFIPXVFZSA-N 479.558 4.067 0 40 JIAB CC(=O)Oc1c(Br)cc(N(C(C)=O)S(=O)(=O)c2ccccc2)c2ccccc12 822145 MTHDJZLMERZSHH-UHFFFAOYSA-N 462.321 4.269 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1OC 876699 ZKSXRYCLGVZJEE-PIHGLKBESA-N 487.350 4.354 0 40 JIAB CCOc1ccc([C@H](C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1333579 UWUZVOUJVRYWTP-AREMUKBSSA-N 487.535 4.340 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376207 AJLQTTHRUONBGH-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1ccccc1Cn1c(N)c(C(=O)NCc2ccc(C)cc2)c2nc3ccccc3nc21 2252989 OUDWHAASRHQDPL-UHFFFAOYSA-N 451.530 4.462 0 40 JIAB O=C(O)CCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)C[C@H](c1ccc(Cl)cc1)N2 2415835 XLRLFIUCEYIOFK-QZTJIDSGSA-N 457.893 4.410 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccccn2)cc1 2431077 DLKVPUNQXYFNFK-UHFFFAOYSA-N 453.474 4.347 0 40 JIAB Cc1ccc2nc(NC(=O)COC(=O)[C@@H](NC(=O)c3ccccc3Cl)C(C)C)sc2c1 3303311 YCAXPVNYFVBUES-IBGZPJMESA-N 459.955 4.194 0 40 JIAB COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)cc1 3656140 LBTNYZCIKUBFAJ-HSZRJFAPSA-N 461.445 4.400 0 40 JIAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3cccs3)[C@H]1C(=O)N2 8296694 YJDSCGLAAXVANN-RXVVDRJESA-N 481.961 4.042 0 40 JIAB biogenic,in-vitro O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(N2CCCCCC2)cc1 8780180 UHPCZVPBWBJBOJ-UHFFFAOYSA-N 478.593 4.085 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)C2CC2)cc1 9155018 PORFWIKTRGMNRS-UHFFFAOYSA-N 480.586 4.334 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccc(OCC)cc1)S2 9239508 AHRKCRQQUHIQPA-VXKWHMMOSA-N 467.595 4.426 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9303522 FZUCNEFWBPOKLJ-INIZCTEOSA-N 472.640 4.289 0 40 JIAB COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c(OC)c1 9414878 XTHOMRLWYWEPAD-UHFFFAOYSA-N 455.927 4.193 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCCCCc3ccccc3)c2)S1 9586787 KVXPEPDGAMGLBL-JOCHJYFZSA-N 480.634 4.108 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)CCc2ccc(OC)c(OC)c2)cc1 9715611 XJASJFIRTGOGER-UHFFFAOYSA-N 492.528 4.079 0 40 JIAB CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2C)c(=O)n3Cc2ccc(F)cc2)C1 9830568 OCRXHUHYFQZXLV-UHFFFAOYSA-N 497.979 4.268 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccc4c3O[C@@H](C)[C@@H]4C)cc2)n1 9873379 PAQALVACEALSRZ-HOTGVXAUSA-N 452.536 4.031 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1C 9885367 YDYKOMZSTAOMSR-UHFFFAOYSA-N 499.662 4.166 0 40 JIAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(C)cc2C)c1 9972596 LJRADZHXEZQXLY-DNQXCXABSA-N 489.524 4.395 0 40 JIAB CCOc1ccc(CN(C)C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 10058671 ANNQWYGWJDWZIS-UHFFFAOYSA-N 493.633 4.240 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N[C@H]4C=CS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 12409879 RARPAKZXYYCVQV-SFHVURJKSA-N 477.538 4.101 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(C)cc2)[nH]c1=O 12464441 QLWKOXWNLRMAHF-LJQANCHMSA-N 452.605 4.481 0 40 JIAB Cn1ccnc1[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1 12551268 DNEKLAUTXCUGMA-OAQYLSRUSA-N 482.009 4.020 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 12635521 GEQKMYHGSIUMMO-NRFANRHFSA-N 492.645 4.306 0 40 JIAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccccc1 12713204 KPLRTBBTNMXYMG-NDEPHWFRSA-N 499.615 4.372 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)Nc2ccccc2)cc1 12892949 CMTXHUMOJVGJQI-HHHXNRCGSA-N 489.572 4.398 0 40 JIAB biogenic CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13023540 UWJFHJPCUUGURZ-AREMUKBSSA-N 498.587 4.108 0 40 JIAB COCCN(C(=O)c1nsc(Cl)c1Cl)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13027201 PQWOWSAOJSBQCP-QGZVFWFLSA-N 474.385 4.478 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(Br)cc1 13112793 GGIJVEFXSTWOIQ-KRWDZBQOSA-N 492.373 4.122 0 40 JIAB CCCn1c(C)cc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c1C 13131950 VWSNADXRHSBEDQ-KRWDZBQOSA-N 480.590 4.401 0 40 JIAB COc1ccccc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2OC)CC1 13503786 GCQVKSVKYWUSFJ-RUZDIDTESA-N 462.598 4.107 0 40 JIAB Fc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13505466 JMQVNXQORSFTNT-VWLOTQADSA-N 460.532 4.106 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(C(C)C)cc2)n1 13505643 ZUWAUCMVAYBXCK-UHFFFAOYSA-N 456.612 4.386 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1C 13506308 KBCYHTCIJQHUPI-VWLOTQADSA-N 490.629 4.323 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13649652 BXJAQFHOGGXGRQ-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CCOc1ccc(C(=O)NC[C@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)cc1OCC 15781282 NQDMAKFITJXSJV-HSZRJFAPSA-N 475.538 4.470 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4cccc(C)c4)c3c2=O)cc1 17135373 QEQTUEIPWUBWSN-UHFFFAOYSA-N 452.514 4.355 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1 17975328 CIOMRBWBEWWLJP-UHFFFAOYSA-N 475.936 4.307 0 40 JIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1 18217472 VNFOZTRLVFHMPP-SANMLTNESA-N 492.019 4.350 0 40 JIAB O=C(Nc1ccc(F)cc1F)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 20615472 YGWKOKROBVODSW-SXEONFLVSA-N 465.493 4.148 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c(C)c1 20749894 UOQGHSVPVBASSB-LJQANCHMSA-N 478.570 4.239 0 40 JIAB COc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)cc1OC 20859295 AIXOAASWORRWME-UHFFFAOYSA-N 494.573 4.198 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 22248493 FBOKSRAHFUBBQS-UHFFFAOYSA-N 479.813 4.373 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N1CCCN(CC(=O)NC(C)(C)C)CC1 22790602 DQADIFXPTXKUKH-FQEVSTJZSA-N 468.667 4.087 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccc(Br)cc1 24607724 RGVXNBVNKGZCMT-UHFFFAOYSA-N 461.312 4.403 0 40 JIAB COC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)cc1 24755587 ZBSYVSNHTUQNOV-MRXNPFEDSA-N 473.620 4.499 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCc3csc(CC(=O)Nc4ccccc4C)n3)CC2=O)cc1 30620418 MAMOORWVJOHXKC-IBGZPJMESA-N 477.586 4.291 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)c1 32721484 YGKTWMUHMCDEJL-UHFFFAOYSA-N 488.009 4.381 0 40 JIAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)c1ccc(NS(C)(=O)=O)cc1 32724385 HGOZVYBQZBCTCL-NSHDSACASA-N 455.483 4.384 0 40 JIAB COc1ccccc1N1CCN(C(=O)COc2cccc(-c3nc(-c4ccccc4)no3)c2)CC1 33012335 WICMIPOXSVOFPW-UHFFFAOYSA-N 470.529 4.140 0 40 JIAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)c1 33265080 DKMLBJLSLNZWON-UHFFFAOYSA-N 468.579 4.150 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 33399709 XWZXEIRBHSMRRK-NDENLUEZSA-N 468.535 4.051 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3Cc2ccccc2)cc1 38708731 ZKGMDRXGTZTKJB-UHFFFAOYSA-N 491.613 4.449 0 40 JIAB C[C@@H](NC(=O)C1(Nc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)c1ccc2c(c1)NC(=O)CO2 40152814 AKPGDVZGHYOCFZ-GOSISDBHSA-N 494.592 4.077 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)NCCc1cc(OC)c(OC)cc1Br 58158681 BPFFOSSDGOXLCR-UHFFFAOYSA-N 478.431 4.350 0 40 JIAB Cc1cccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc34)CC2)c1C 67288053 RHZGBFYJEAEVQM-UHFFFAOYSA-N 464.997 4.304 0 40 JIAB CC(=O)NC1(c2noc(CCC(=O)N3CCC(Cc4ccccc4)CC3)n2)CCCCCC1 70003715 IRWZDFFQYBUSAY-UHFFFAOYSA-N 452.599 4.169 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCCC2)cc1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O 72280586 YVAFPIQHZQYODW-HSZRJFAPSA-N 457.530 4.025 0 40 JIAB O=C(Nc1cccc(F)c1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 85643772 YKLFTLJWDUPGRV-UHFFFAOYSA-N 479.986 4.304 0 40 JIAB CC(=O)[C@@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12 100860016 STPVGLDMDGOINM-NEIWKUDUSA-N 490.968 4.188 0 40 JIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)c1nc(N)nc(N(C)C)n1 104879881 FECZZUFDGWPUIB-UKJPIOLTSA-N 466.545 4.473 0 40 JIAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 107762514 VMBGSBJFRXEDLW-LJQANCHMSA-N 464.035 4.229 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCC(=O)Nc1cccnc1 199430592 QMXDEIZSSMVQOH-UHFFFAOYSA-N 462.506 4.099 0 40 JIAB COc1cccc(N(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 222545731 NTJCQCGNNUMASM-CQSZACIVSA-N 457.379 4.066 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c2ccccc12 222586105 OEGVCTMEPGDEAD-UHFFFAOYSA-N 462.527 4.083 0 40 JIAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223207011 CSRUMWOBLDLPFX-SXOMAYOGSA-N 489.689 4.492 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Br)c(Cl)c1 223778789 PEUVXRPMUUICTP-QGZVFWFLSA-N 475.792 4.294 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c1 223962381 IFMJURGSCRYIPJ-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCCC1 224086669 VLBVFDVNWSOGMF-UHFFFAOYSA-N 486.710 4.435 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 224513506 AYIMZKLRILWAHE-HSZRJFAPSA-N 486.977 4.390 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(=O)N1CCCC1 225160108 FIWFEKVQBLADFM-UHFFFAOYSA-N 491.660 4.403 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1cccnc1 225499351 UFMXTUAPMYSRMI-IZZNHLLZSA-N 482.613 4.495 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c2ccccc2O1 225815125 RJFFKQAMVQWJEF-FQEVSTJZSA-N 462.637 4.228 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3Cc4ccccc4C3)n2)cc1 225930721 VCARKDRKDQYBRQ-UHFFFAOYSA-N 474.634 4.482 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)CN(C)Cc4ccc(F)cc4)C3)o2)cc1 257259416 KYGNLMCCVYGOTM-OAQYLSRUSA-N 451.542 4.251 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257279604 OHIOTLNYDRLDNC-HHHXNRCGSA-N 484.662 4.389 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2ccnc2)C1 257287079 POKDJNKRCXFKIL-MHZLTWQESA-N 495.023 4.273 0 40 JIAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2cccc(F)c2)C1)N1CCOCC1 257302490 SDCUWPAPVPPCIL-RUZDIDTESA-N 474.960 4.029 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc3c4c(cccc14)CC3)O2 260848755 PPCKPKYXIJOJSR-HSZRJFAPSA-N 464.587 4.402 0 40 JIAB C[C@@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 260854537 ZLEQRRXPXBEICS-WMZOPIPTSA-N 469.434 4.455 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2C)c1 408545511 TVCQOPFRPRWLFU-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC)cc2)CC1 408557214 MCWWYBDPGIQLCJ-UHFFFAOYSA-N 450.988 4.341 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(C)cc(C)cc2C)C1 408562511 QKYLTJCOFKZHPA-QGZVFWFLSA-N 450.988 4.313 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c(OC)c1 408594427 RSJGXDHJPYQMDU-UHFFFAOYSA-N 494.928 4.315 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccccc2OC)cc1 408619042 LIFMQOYFTITLIQ-UHFFFAOYSA-N 460.596 4.128 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 408630378 SSHLCLPKCXFTTE-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(O)c(Br)c3)C(=O)O)o2)c1 408633990 QSBGBPVDAQGQGN-SOFYXZRVSA-N 479.308 4.440 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1Cl 408640553 JHYOSYKIFAQJDL-FHQRFLIISA-N 492.959 4.142 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408647434 JGKKNJZNDSOSQS-QZTJIDSGSA-N 489.355 4.417 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408649001 ZBFJRYAZBFKLJM-NRFANRHFSA-N 456.498 4.026 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(Br)cc1C)N1C(=O)c2ccccc2C1=O 408660056 KSFWTGUQBKJKTI-LJQANCHMSA-N 487.350 4.094 0 40 JIAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408660752 WVLUWHJPSZBQAT-HBMCJLEFSA-N 450.922 4.310 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 408662027 WVEVUQILRZGGJT-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB COc1ccc(-c2nnc(SC(=O)c3ccc(I)cc3)o2)c(OC)c1 408662047 MKPLWUZGWYPQMT-UHFFFAOYSA-N 468.272 4.291 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408826336 JDNVUSVTBSVOHX-YMFQVDJJSA-N 486.515 4.126 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 408918548 LTRSVCXAAFXXEC-OVCLIPMQSA-N 451.704 4.261 0 40 JIAB COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409062652 YJCWNOZUPLULCP-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 409409612 IVEKIQONKUJDPR-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cccc(-c4nc[nH]n4)c3)CC2)C(=O)N1 643562687 MFEHTZAMWJZPGQ-HXUWFJFHSA-N 487.604 4.004 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1 2147761 NKSKOUYCTWJQJW-NRFANRHFSA-N 457.548 4.017 0 40 JIAB biogenic O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1 2629029 NURLKZGSTCGWDF-UHFFFAOYSA-N 456.454 4.154 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c1 2691051 PBTDNLGNEHYSSJ-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB O=C(CN1C(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc21)N1CCCc2ccccc21 2699071 FNYRUIYABIHZIT-UHFFFAOYSA-N 481.961 4.455 0 40 JIAB Cc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccco3)c(=O)n2n1 2702733 KKYPMVRDIMTYDE-STZFKDTASA-N 451.511 4.120 0 40 JIAB COc1cccc(-n2c(SCC(=O)N3CCCCCC3)nc3c([nH]c4ccccc43)c2=O)c1 2720721 BTSSXTQATVQIJL-UHFFFAOYSA-N 462.575 4.370 0 40 JIAB COc1ccc(CCNc2nc(SCC(=O)NCc3ccco3)nc3ccccc23)cc1OC 2948759 BWUKZQBPXYZXRA-UHFFFAOYSA-N 478.574 4.303 0 40 JIAB CCN(C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N(CC)CC)cc1)c1cccc2ccccc12 3301063 JAIGAYUYLCVUNX-KNTRCKAVSA-N 494.613 4.480 0 40 JIAB CC(C)(C)c1ccc(C(=S)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 3348914 CPOZSXDXJTZTRO-UHFFFAOYSA-N 481.481 4.429 0 40 JIAB CCO/C=C1\C(=O)N(c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C(=O)c2ccccc21 3886176 WDUAXRGBOAYVNU-HKWRFOASSA-N 466.490 4.191 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccccc1Br 8763095 SGOQWTRQIGVPDX-UHFFFAOYSA-N 480.318 4.165 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1 8774363 FCUHWOKFYVPEJK-NRFANRHFSA-N 495.655 4.457 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N(C)c3cccc(OC)n3)[C@H]2c2ccccc2OC)cc1 8780534 CNMACWVMEDCZRP-HFZDXXHNSA-N 475.545 4.255 0 40 JIAB O=C(c1ccc2c(c1)OCO2)N(C[C@@H]1CCCO1)C1(C(=O)NC2CCCCC2)CCCCC1 8801937 WKPVGRNNUUPOAK-NRFANRHFSA-N 456.583 4.188 0 40 JIAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 8879032 AFSNHBSCYTWTPM-VIFPVBQESA-N 498.248 4.216 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 9111668 YPODBPYWBDBGSS-KRWDZBQOSA-N 470.558 4.185 0 40 JIAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1 9126528 FBQDKJHYYAHYLV-QFIPXVFZSA-N 455.543 4.495 0 40 JIAB COc1ccc(-c2nnc3s/c(=C/c4ccccc4OCc4ccc(C)cc4)c(=O)n23)cc1OC 9189110 NZJPPQBGGGSIKW-BUVRLJJBSA-N 485.565 4.270 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1C 9209910 UVPZGGRPVCLNOY-OAHLLOKOSA-N 463.969 4.003 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9236815 MQDALSMPXAMEMA-MSOLQXFVSA-N 474.384 4.064 0 40 JIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)C1=O 9284320 IJNGUWXFYTUCER-HXUWFJFHSA-N 464.747 4.207 0 40 JIAB CCn1c(COc2cc(C)ccc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303582 OPHFHTMIGGRSBW-MRXNPFEDSA-N 454.552 4.342 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 9366081 RFGDWYZDVZPDEQ-UHFFFAOYSA-N 494.598 4.293 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(OCC)cc3)scc12 9381668 ASWBAIQVGSPYGS-UHFFFAOYSA-N 493.541 4.284 0 40 JIAB C[C@H](NC(=O)COC(=O)c1cccnc1SCC(=O)N[C@H](C)c1ccccc1)c1ccccc1 9403417 WIAVCABVSMULRG-RBUKOAKNSA-N 477.586 4.085 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 9498460 REYYKJPZGKLPGZ-UHFFFAOYSA-N 477.546 4.284 0 40 JIAB CCc1cccc(CC)c1NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 9586662 SEMFPSPHJZGVMH-MUUNZHRXSA-N 455.558 4.440 0 40 JIAB O=C(CSc1nc2ncccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc(Br)cc1 9830333 QIKDHWDENBPGBQ-UHFFFAOYSA-N 499.365 4.472 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(OC)cc1 9855961 BUBOWZMBQORIDI-UHFFFAOYSA-N 456.498 4.279 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(-c2ccccc2)cc1 9868307 CCVINDLPGDIGNA-UHFFFAOYSA-N 453.589 4.264 0 40 JIAB O=C(NCCC12CC3CC(CC(C3)C1)C2)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10054095 FGSWKYDLQNPWEY-UHFFFAOYSA-N 476.547 4.082 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 10447424 ITPHZRKZIQRNTJ-UHFFFAOYSA-N 490.940 4.371 0 40 JIAB COc1cc(OC)c(N2C[C@@H](C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)CC2=O)cc1Cl 11249656 IIJOXFDPVLFAGM-ZDUSSCGKSA-N 492.359 4.129 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)c1 11917305 RVKNFOZTORUSOQ-UHFFFAOYSA-N 480.970 4.043 0 40 JIAB Cc1nc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2c3c(sc2n1)CCC3 11974283 LKGSVYJZSZTGCS-UHFFFAOYSA-N 466.632 4.458 0 40 JIAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C[C@@H]1CCS(=O)(=O)C1 11990901 GSKSEGXLQYMIAD-LBPRGKRZSA-N 486.409 4.118 0 40 JIAB O=C(COc1ccccc1F)Nc1cc(-c2ccco2)nn1-c1nc(O)cc(-c2ccccc2)n1 12009274 ZBUKLTHBOKAJIF-UHFFFAOYSA-N 471.448 4.452 0 40 JIAB O=S(=O)(c1cccs1)N1CCC(c2nc(-c3ccc(Br)cc3)no2)CC1 12415396 LBUFUFFKGKPVHT-UHFFFAOYSA-N 454.371 4.129 0 40 JIAB COc1cccc(NC(=O)[C@H](c2ccccc2)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 12585684 WIDJWZOVYNPQEO-VWLOTQADSA-N 456.546 4.355 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N3CCc4ccccc43)[C@@H]2c2cccs2)cc1 12681501 XAFQOZXBYMUTIQ-NBGIEHNGSA-N 460.555 4.283 0 40 JIAB CSc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)NC3CC3)c(Cl)cc2Cl)cc1 12799298 IRROTQNLZNELPC-UHFFFAOYSA-N 459.420 4.428 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccco2)cc1 12801473 BJXTZXDSQCAJEW-UHFFFAOYSA-N 454.548 4.435 0 40 JIAB COc1cc(C(=O)NCC(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OC(F)F 12853570 YOEYMZKRPATXJA-UHFFFAOYSA-N 475.517 4.042 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCN(Cc2ccccc2)C1)c1ccc(F)cc1 12909836 CVJCJTHGGKVPLF-RPLLCQBOSA-N 484.575 4.039 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)c(C)s3)cc2C1=O 12974723 GVXITCNZVXXCCW-UHFFFAOYSA-N 453.495 4.142 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)N(c2ccc(C)cc2)N1 13038482 MXTXZPQYXDEABC-ZEQRLZLVSA-N 454.505 4.254 0 40 JIAB Cc1ccccc1N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 13039573 BFSRTBLUYSKXGQ-UHFFFAOYSA-N 459.575 4.066 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN[C@H](C)c2cccc(C(F)(F)F)c2)c1 13068923 MNDRIYOEALENQP-OAHLLOKOSA-N 457.518 4.025 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498973 VNXPJIGQALUAIC-VWLOTQADSA-N 474.609 4.177 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501796 AIRSTPORSSNMJT-OAQYLSRUSA-N 486.569 4.279 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(C)c(C)c2)c1 13503683 MSINAGDVBHSJIN-UHFFFAOYSA-N 476.552 4.214 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)cc1F 13507022 QUNKFTGISZTDDT-RUZDIDTESA-N 495.526 4.429 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2C)cc1 13682434 VJOGKLDXPCEQTL-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1cc(C)c(I)c(C)c1 13946219 GDNIGZWTDSFUIR-UHFFFAOYSA-N 454.333 4.108 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cccc(C[S@](C)=O)c1 14129678 VPXPIGGJUSDLFT-MGBGTMOVSA-N 485.583 4.266 0 40 JIAB Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)c(C)n1Cc1ccc2c(c1)OCO2 14233162 RMTIEHZVGYCTTB-UHFFFAOYSA-N 489.572 4.121 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 14257353 QOXWMHUIAAHGSK-OWXSRONMSA-N 483.568 4.321 0 40 JIAB COc1cccc(CN2CCC[C@@H](O)[C@H](NC(=O)c3ccc(OCc4ccccc4)cc3)C2)c1 15671884 BRMDNTZMXCEQGM-KAYWLYCHSA-N 460.574 4.030 0 40 JIAB biogenic,in-vitro CCN1C[C@@H](CN(C)Cc2nc(-c3ccc(OC(F)F)c(OC)c3)no2)Oc2ccccc21 16423470 YYUYMEVXTKPHNW-MRXNPFEDSA-N 460.481 4.066 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 17288268 MVQXKVHAJHAXBM-UHFFFAOYSA-N 483.615 4.064 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c1 19933765 HEIURDKODLQMDA-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1Cl 19999265 HNVDGBJBCJSVDE-UHFFFAOYSA-N 498.048 4.040 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1Cl 20006635 ZHGFWKWZNGTXLI-FQEVSTJZSA-N 480.920 4.155 0 40 JIAB COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(Cl)ccc3Cl)ccc2s1 20012980 SCEGYALWKGFXDE-UHFFFAOYSA-N 487.386 4.254 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3cccc(Br)c3)cc2)CC1 20021383 BSNLSKWPGQTKDJ-QGZVFWFLSA-N 495.439 4.126 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 20037234 KIUFCFCGCRSHFF-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccco3)c3ccccc3)cc2)n1 20111403 ZYVNADVSRDRAFO-CJLVFECKSA-N 460.515 4.358 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1 20234443 XLHRZPJUKUPODL-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)cc1 20574155 XXHTYNPVUNFEGQ-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)n1 21234975 ROLMUOWBOHUKEJ-MRXNPFEDSA-N 486.528 4.289 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(CSC)c2)c1 22196846 PCPWWDCIIYDRDU-UHFFFAOYSA-N 458.561 4.317 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Oc1ccccc1C(C)C 22518643 NGWGJESGNXBHLI-SFHVURJKSA-N 460.596 4.399 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCc2[nH]c3ccccc3c2C1 22601350 QEZBDXINLSKQAL-UHFFFAOYSA-N 457.983 4.194 0 40 JIAB COc1cc(CN(C(=S)NC(=O)c2cc3ccccc3o2)C2CCCCC2)ccc1OCC(N)=O 22755143 SUFOZYUBDIVJOK-UHFFFAOYSA-N 495.601 4.155 0 40 JIAB Cc1c(Nc2ccc(CNCC3(N4CCOCC4)CCCCC3)cc2)c(=O)n(-c2ccccc2)n1C 22922006 VVFDLUGBAFOJKH-UHFFFAOYSA-N 489.664 4.353 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(Cc2cccc3ccccc23)CC1 23982891 YONBPUCGHCCNTR-UHFFFAOYSA-N 496.537 4.190 0 40 JIAB O=C(c1oc2ccccc2c1CSC1CCCCC1)N1CCN(S(=O)(=O)N2CCCC2)CC1 25050670 OFYWHBOKAFKVJU-UHFFFAOYSA-N 491.679 4.097 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)nc2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n12 27022783 QTXZJSYWDJBACB-HMAPJEAMSA-N 460.942 4.477 0 40 JIAB CC(C)CN1C[C@@H](C(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O 29955689 VIIYRMITLYRNPG-LAUBAEHRSA-N 458.484 4.292 0 40 JIAB Cc1nn2c(nnc3c(=O)n(-c4ccccc4F)ccc32)c1-c1ccc(Br)cc1 30955070 IEYMGXSSVMCZSW-UHFFFAOYSA-N 450.271 4.305 0 40 JIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c(C)c1 32116422 UFICAWLNOYBBFR-UHFFFAOYSA-N 488.201 4.426 0 40 JIAB C[C@H]1CCc2[nH]c3c(C(=O)N4CCN(C(=O)c5ccc(Br)o5)CC4)cccc3c2C1 32280453 QFDVQZFQNDAFQX-AWEZNQCLSA-N 470.367 4.246 0 40 JIAB Cc1cc(NC(=O)c2oc3ccccc3c2COc2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 32736044 QAFSTXFYMXONPG-QGZVFWFLSA-N 465.531 4.129 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1OC 33782875 WAOODSBVKKMKOE-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)n2-c2ccccc2)c1 35074810 UZFIJWHXWYTALD-UHFFFAOYSA-N 475.549 4.376 0 40 JIAB COc1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1OC 35533822 LZXLLVCYEJLIMR-UHFFFAOYSA-N 493.614 4.397 0 40 JIAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(F)cc1 38753653 OCOPHQGPTIXVEA-OYHNWAKOSA-N 474.941 4.313 0 40 JIAB Cc1oc(-c2cccs2)nc1COC(=O)[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(C)C 40039404 VKQXJPLTFQZZLF-GOSISDBHSA-N 468.984 4.411 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 44899861 NVYABFOKAVXBHW-URXFXBBRSA-N 450.560 4.052 0 40 JIAB CC[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44900476 BWYRUZCVUQOWSC-NRFANRHFSA-N 462.531 4.227 0 40 JIAB COc1ccc(C[C@@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 49590300 ZTJOXRSRAPPHLJ-JOCHJYFZSA-N 475.545 4.031 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)c(OC)c1 57315849 FXRBXWADYAGSPV-UHFFFAOYSA-N 465.510 4.012 0 40 JIAB CSc1nc2cc(C)n(CC(=O)Nc3ccc(Br)cc3)c2c(=O)n1CC(C)C 67319976 AQQJPTYDRHUWJA-UHFFFAOYSA-N 463.401 4.286 0 40 JIAB Cc1cc(C)cc(C[C@@H](C(=O)O)[C@@H](C)C(=O)Nc2ccccc2I)c1 71405952 BNXCICQNUJIUSO-GDBMZVCRSA-N 451.304 4.426 0 40 JIAB Cc1cc(C)cc(C[C@@H](C(=O)O)[C@H](C)C(=O)Nc2ccccc2I)c1 71405954 BNXCICQNUJIUSO-GOEBONIOSA-N 451.304 4.426 0 40 JIAB CCOc1ccc(CC(=O)OCC(=O)Nc2ccc(C)cc2Br)cc1OCC 72330963 ZDVYTDUERYYUQJ-UHFFFAOYSA-N 450.329 4.279 0 40 JIAB CCOC(=O)[C@@H]1CCc2sc(NC(=O)CN(C)c3nc4c(C(F)(F)F)cccc4s3)nc21 77196831 YJNALJQUCMCTAN-SNVBAGLBSA-N 484.525 4.439 0 40 JIAB COc1ccc2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)sc2c1 95883193 OFJYLVLQIXOBSA-IBGZPJMESA-N 473.620 4.394 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1 96224137 SXSNGSDVRZLMBS-RBZFPXEDSA-N 495.381 4.068 0 40 JIAB CCOc1ccc(CC(=O)N2CCC[C@@H]2c2nc(-c3ccc(OC)c(OC)c3)no2)cc1OCC 98212283 YPMHJTKIQDQKEW-LJQANCHMSA-N 481.549 4.457 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 118917633 MQMDKPZWEWBJGP-MYONRZHCSA-N 464.643 4.108 0 40 JIAB CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C1=O 169293676 ZOWFYCUQIGXTKQ-QYPSXNMPSA-N 451.350 4.159 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 222482925 RDAYXBZNUXPTCP-XMMPIXPASA-N 450.966 4.277 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222886479 NMJIYMQKNSIXGF-MRXNPFEDSA-N 477.424 4.144 0 40 JIAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCC(=O)OC)o2)cc1 223702285 YNNZNPBCBXNDQF-DHIUTWEWSA-N 451.548 4.276 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224157685 ZGECFYLPHWECBD-LJQANCHMSA-N 459.395 4.042 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccccc2Cl)S(C)(=O)=O)cc1 224669856 JENNNVMBAWLNNV-UHFFFAOYSA-N 453.004 4.034 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 225106576 VACJCKYLKLRONL-IBGZPJMESA-N 481.014 4.313 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225582046 BBYUEXUOOKSIOS-NFBKMPQASA-N 452.595 4.421 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)NC(=S)N[C@@]1(O)C(F)(F)F 225676363 OURYRAHDYXVSCK-ZOWXZIJZSA-N 454.417 4.036 0 40 JIAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225744485 FREDCQRXDPNUCI-UHFFFAOYSA-N 481.599 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2F)cc1 225856262 ZEIQVHLLVAWKHA-UHFFFAOYSA-N 482.562 4.487 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012045 XRSPGWGYHABGPX-KRWDZBQOSA-N 468.627 4.061 0 40 JIAB COc1ccc(Oc2nccnc2C2CCN(C(=O)c3cncc(-c4cncnc4)c3)CC2)cc1 257210426 BUNSDQWCPRXTCS-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB CC1(C)NC(=O)N(CCC(=O)N2CCC[C@H]2c2cccc(Cc3ccc(C(F)(F)F)cc3)n2)C1=O 257228508 FUDLGXZWEWYXLZ-FQEVSTJZSA-N 488.510 4.075 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CCN1C(C)=O 257232330 GKKNRHLOMUDGPK-VWLOTQADSA-N 462.521 4.459 0 40 JIAB O=C1CO[C@]2(CCCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1CCc1ccccc1 257255490 KHRXRCQFNXOJPG-NDEPHWFRSA-N 460.618 4.351 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@@H](Cc2ccc3ncccc3c2)C1 257307897 TUOPUJFPFKTBHD-HSZRJFAPSA-N 453.590 4.035 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Br)c3)C2)cc1C 408557967 PELACOLRKVHKMB-INIZCTEOSA-N 481.412 4.196 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1C 408619702 IOWGZDNHRIUZAD-LBPRGKRZSA-N 464.893 4.371 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1C 408650812 BSJMMNDDCVXXSS-SFHVURJKSA-N 454.482 4.063 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1)Nc1ccc(Br)cc1 408653098 HWQGBBZUDGSCBZ-NSHDSACASA-N 486.149 4.291 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)c3)C(=O)[C@@H]12 408666701 RNVDOFOYEGPYPF-RBLYABSFSA-N 499.350 4.491 0 40 JIAB CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OCC 409013600 BWJOLYBMSFJZJC-OQLLNIDSSA-N 472.357 4.234 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(OC)c1OC 409153712 IRCNPTCMVBMXOD-RQZCQDPDSA-N 462.911 4.041 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c(Br)c(Br)c1O 409229010 IJSKPAFXESNEDU-KPKJPENVSA-N 482.128 4.019 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c(OC)c1 409329937 IYYZCTKUJVERIB-RQZCQDPDSA-N 477.336 4.141 0 40 JIAB Cc1cccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1 409369949 IANVBJJOLMWFMZ-HAHDFKILSA-N 457.555 4.407 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)c1cc(C)cc(C)c1 409390895 XZFNQOOPGBXWPR-UHFFFAOYSA-N 495.601 4.413 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccccc3)CCO2)ccc1Cl 585287409 VZVVWQWVIGXYQH-AREMUKBSSA-N 470.997 4.341 0 40 JIAB CC1(C)CCCN(CC(=O)N2CCC[C@@H](CO)C2)Cc2cccnc2Oc2ccccc2OC1 643575594 MTQQLGRTOUAHJJ-OAQYLSRUSA-N 467.610 4.106 0 40 JIAB O=C(CCc1ccccc1OC(F)(F)F)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 1150149460 YEWJYUJCQRCBEW-OAHLLOKOSA-N 451.363 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccc(F)cc2)cc1 628792 UEFKYHKCLAJNEG-UHFFFAOYSA-N 497.592 4.354 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 660131 ZEQQTXJYCZYCHF-NDEPHWFRSA-N 490.625 4.493 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)sc2c1CCCC2 1102361 KWNGIAQOEZHYTP-UHFFFAOYSA-N 476.620 4.231 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](NC(=O)C(F)(F)F)CC2 1487606 LNELBQZKXVASLW-CQSZACIVSA-N 469.481 4.127 0 40 JIAB biogenic COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2092337 HNBKFLMKTIMSBH-JLTOFOAXSA-N 498.841 4.175 0 40 JIAB biogenic CC(C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 2120408 ZHJUCBFZQBCMTD-SIKLNZKXSA-N 452.352 4.024 0 40 JIAB biogenic COc1nnc(-c2ccc(N3CCOCC3)c(NS(=O)(=O)c3ccc(C)cc3)c2)c2ccccc12 2394362 KLJOUYPDJDCDSF-UHFFFAOYSA-N 490.585 4.251 0 40 JIAB COc1ccc(-c2csc(NC(=O)COC(=O)Cc3ccc(Br)cc3)n2)cc1 3271695 QZZIWXSQIMMECZ-UHFFFAOYSA-N 461.337 4.306 0 40 JIAB O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 3328932 XCUATXFMJZYYSL-UHFFFAOYSA-N 493.946 4.013 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)NC(c1ccccc1)c1ccccc1 3355548 WHXHOTWIIKQWRV-UHFFFAOYSA-N 454.617 4.371 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1N 3368338 UDTXHNHAVQNKJZ-UHFFFAOYSA-N 457.865 4.071 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1ccc(C(C)(C)C)cc1 6075536 FXLUDCNWZKNCDB-UHFFFAOYSA-N 481.622 4.109 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2cccc(C)c2)n1CC 6878443 PXDHAOCFEDCWRB-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB CCN(C(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1C)c1nc2ccccc2s1 8710476 DYQPKLUEKMAXCA-UHFFFAOYSA-N 494.646 4.167 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccnc2SCc2cc(C)on2)N2CCCC2)cc1 8855789 RYXPJBGRBDCDBJ-QFIPXVFZSA-N 452.580 4.246 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@H]2CCCC[C@H]2C)s1 8912492 CEBXOPJWGPNOOW-WBVHZDCISA-N 456.655 4.459 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC[C@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 8917930 GUNJNHSMDNDQTQ-KKSFZXQISA-N 466.578 4.099 0 40 JIAB biogenic Cn1c(CCNC(=O)c2ccccc2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 8996186 JYFIRGPJDGPXQX-UHFFFAOYSA-N 462.937 4.217 0 40 JIAB Cc1cc(C)c(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)c(Cl)c1 9128215 WNXKFEPIMNPDMH-FQEVSTJZSA-N 464.747 4.125 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)ccc21 9130824 VRMFBTPTGIAREE-UHFFFAOYSA-N 477.586 4.396 0 40 JIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)cc1 9198568 JKIRRCQSLZYCDK-GOSISDBHSA-N 450.564 4.419 0 40 JIAB COCCSc1ccccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3C)C2)s1 9198765 IVBWKIAXFPFXJE-INIZCTEOSA-N 468.604 4.358 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@H](C)[C@H](C)S3)cc1 9232059 ZQVIZKMFPVPLBC-CVEARBPZSA-N 467.616 4.247 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC[C@H]2CCCC[C@H]2C1 9335862 JCXVGXJKAOUUHC-QUCCMNQESA-N 454.592 4.099 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cc2c(s1)CCC2 9338347 MZUSKKAQYJDLHL-UHFFFAOYSA-N 456.545 4.061 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 9502597 CCCSKKIZQHUQIT-RUZDIDTESA-N 489.620 4.368 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9713739 BFCCDNGAPRSZSN-UHFFFAOYSA-N 498.004 4.305 0 40 JIAB CSc1ncc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)n1-c1ccccc1 9858501 UMWQABIQKFTZHQ-UHFFFAOYSA-N 459.369 4.034 0 40 JIAB Cc1ccccc1NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2cc(Br)ccc21 9935625 WETDOIGRBDSUNU-UHFFFAOYSA-N 470.367 4.378 0 40 JIAB O=C(NCCOc1ccc(C2CCCCC2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccccc1 9971545 GQXCJIBDRLSGEL-XMMPIXPASA-N 456.608 4.083 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)cc1F 10186569 VFZKWZYDXOCLCW-UHFFFAOYSA-N 473.913 4.296 0 40 JIAB Cc1cccc(CSCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10333726 BPKHOCHDVVWODL-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@H]1c1cc(OC)c(OC(F)F)c(OC)c1 10355259 JQNCFPMYBOQEGT-IBGZPJMESA-N 478.517 4.496 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 10441254 WQQUEXPYALTLOM-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)cc1 10629782 CPGLVCRSOWFXSZ-UHFFFAOYSA-N 467.547 4.053 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)Sc1nnc(Nc2ccc(OC)cc2)s1 10786801 KRFCSLXFDBLNLA-HNNXBMFYSA-N 485.635 4.430 0 40 JIAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1 10884707 VOVFFKPBGAMTOP-UHFFFAOYSA-N 497.525 4.247 0 40 JIAB CCCCCCc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2oc1=O 11866809 TZBDNQFYNGKIER-QHCPKHFHSA-N 465.546 4.415 0 40 JIAB biogenic CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nccn1-c1cccc(F)c1 12556775 CRIUIRCWWNALOT-UHFFFAOYSA-N 466.460 4.219 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cc(Br)ccc1Cl 12607963 NTDQXUSPIHODJD-UHFFFAOYSA-N 480.790 4.028 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Cl 12779121 BOMUJUAZIUNOFC-GFCCVEGCSA-N 475.792 4.067 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)ccc1Cl 12784215 YQEUXUZRRWFMOS-UHFFFAOYSA-N 461.996 4.455 0 40 JIAB CCCCOc1ccc(NC(=O)CS(=O)(=O)CC(=O)Nc2ccc(OCCCC)cc2)cc1 12858989 PUERFAYZCQGHKD-UHFFFAOYSA-N 476.595 4.036 0 40 JIAB Cc1sc2ncnc(N[C@H](C)C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)c2c1C 12907206 WFLKNTXVQHROON-MRXNPFEDSA-N 451.596 4.051 0 40 JIAB O=C(NCCSc1ccc(Br)cc1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 12926969 WVQCDFFCPQNFJH-WIYYLYMNSA-N 477.449 4.248 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13023899 MBOPTUQAYFHZCE-RUZDIDTESA-N 470.577 4.214 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc2c1CCCC2 13057887 XELVLGVCRHUURC-UHFFFAOYSA-N 462.877 4.276 0 40 JIAB COc1ccccc1CN(C)C(=O)NC[C@H]1CCC[C@@H](CNC(=O)N(C)Cc2ccccc2OC)C1 13146049 DSWJXZDCWAWNKM-SZPZYZBQSA-N 496.652 4.493 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499616 XPWMPRHAWXRLFG-VWLOTQADSA-N 474.609 4.321 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C(C)(C)C)C5)CC2)cc1 13513508 VEESCUNPHZKBLM-GOSISDBHSA-N 494.661 4.102 0 40 JIAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 13677892 QRAMYCODGAZLCJ-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13686030 VXFVZXYXROZYTQ-HXUWFJFHSA-N 466.003 4.053 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C(C)(C)C)cc4)cc3)nn12 14269275 XNRWMQAILAJUIY-UHFFFAOYSA-N 464.620 4.263 0 40 JIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 15096114 HRIXGFOHAFJFJV-INIZCTEOSA-N 458.488 4.117 0 40 JIAB O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 17200606 WLTFMJHZDKBMDR-UHFFFAOYSA-N 476.583 4.204 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1 17250084 UNJCQSQNVQZIIG-UHFFFAOYSA-N 468.922 4.425 0 40 JIAB CN(C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)C1CCCCC1 20455552 AOFRSNGJUNNZBN-UHFFFAOYSA-N 465.413 4.436 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]12 20466983 SCYZIBDZTXGDRU-AZCBIJCDSA-N 477.649 4.298 0 40 JIAB biogenic,in-vitro CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)sc2c1CCCC2 21996844 QJTDKEZLOSDVEQ-UHFFFAOYSA-N 472.592 4.328 0 40 JIAB Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nnsc4Cl)nnc23)c1C 22021946 BHNIHRREDZJBIN-UHFFFAOYSA-N 454.968 4.447 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)O)c1 22746056 HZEHONHDAHWXJU-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB O=C(CN1CCN(Cc2ccccc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 22917843 JVPIIHMCWAZHLR-DEOSSOPVSA-N 462.981 4.429 0 40 JIAB O=C(Nc1ccc(F)c(NC(=O)c2cncc(Br)c2)c1)c1ccc2c(c1)OCO2 27724520 IXFFPWXCBSVUMO-UHFFFAOYSA-N 458.243 4.217 0 40 JIAB COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2OC)[C@@H]2CCCC[C@@H]2C)c(OC)c1 31468522 XBAKYELYCUDIIP-FDDCHVKYSA-N 499.608 4.179 0 40 JIAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 32116620 OVZBAFMDFUAVRL-UHFFFAOYSA-N 488.201 4.426 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2csc3c2CCCC3)c1 32735934 IBODEBOYCVVMCW-UHFFFAOYSA-N 458.561 4.394 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)Oc3ccc(-c4ccc(Br)cc4)cc3)ccc21 32759038 YMLQWZIJRODIAO-UHFFFAOYSA-N 460.305 4.329 0 40 JIAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)N(C)CCOc1ccccc1F 32797425 FZRZQQZZRFCWAP-MRXNPFEDSA-N 469.479 4.019 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 32904086 DTQWUUKLEFDNLF-UHFFFAOYSA-N 461.027 4.207 0 40 JIAB CCN(CC)CCNC(=O)c1cccc(NC(=O)Cc2csc(COc3ccc(C)cc3)n2)c1 32935106 VEYYLCFRKCGBCV-UHFFFAOYSA-N 480.634 4.283 0 40 JIAB CC(C)(C)OC(=O)CC[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 34827818 CPMVKJGZIMFCES-ZCFIWIBFSA-N 471.120 4.471 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 40062933 JYDDDZHNYPKXKZ-NQIIRXRSSA-N 462.999 4.388 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)cc1Cl 44874120 RRNBQOHYCSYCHA-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CS(=O)(=O)NC1CCN([C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1 57297132 DCOIJKMHWOHOTE-LJQANCHMSA-N 489.947 4.052 0 40 JIAB COC(=O)Cc1ccc(OC(=O)c2cc(-c3ccccc3)nc3c2cnn3Cc2ccncc2)cc1 62580892 HAEABRNIVVHKLM-UHFFFAOYSA-N 478.508 4.476 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccccc3Cl)nc3cc(C)[nH]c3c2=O)cc1 67236953 PKDHJUVPAZEHJW-UHFFFAOYSA-N 452.967 4.393 0 40 JIAB O=C(O)/C(=C/c1ccc(Br)cc1F)c1ccc(S(=O)(=O)N2CCCCC2)s1 96767435 KBCHPCFJTBESGA-GXDHUFHOSA-N 474.373 4.450 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NN(c4ccccc4)[C@H]3C2=O)cc1 101343619 OXROJVIRBXWLAP-FYYLOGMGSA-N 488.341 4.434 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2c2nc3ccccc3n(CC(=O)Nc3cccnc3Cl)c2=O)C1 102453971 BXNFWMKXOHISFM-IVCQMTBJSA-N 465.985 4.489 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N(C)[C@H](C)c3ccc(F)c(F)c3)c2)C1 104894659 ZJYMICYFRFMACK-IXDOHACOSA-N 450.551 4.465 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 138995058 BIMHCZHEYCIPAX-UHFFFAOYSA-N 463.328 4.057 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)cc1C 222589031 IJFLYTBBCXRQJT-JOCHJYFZSA-N 466.603 4.264 0 40 JIAB COc1cccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c1 222831721 IZZZFTPCZWLQRO-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 223197029 DTKSHBOAVNMKGE-CVEARBPZSA-N 465.363 4.299 0 40 JIAB CCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 223197554 URNMAUVCKMCQRS-LBPRGKRZSA-N 469.441 4.140 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 223513041 UTDRMQLYIMTGAX-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223519571 YYCLIABPAKBTDU-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 223553388 OEUVRORNUNVTHB-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 223619815 BWZRBKKZEJIZEH-UHFFFAOYSA-N 482.606 4.154 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223726202 BOQXAGKTCNFRKO-FQEVSTJZSA-N 497.057 4.386 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2)cc1 223913987 WZOXQBVVWMNYGS-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 224058147 UBXDUAAVISMQMY-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224083462 AAGZKHSKELWGLP-GOSISDBHSA-N 499.460 4.347 0 40 JIAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224508685 HVCMTDWJVSHHSZ-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB CC(C)CSc1nnc(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)s1 224919959 BKPXYJWAMMIRTD-UHFFFAOYSA-N 463.050 4.125 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 225117212 SEIXTJSVSAZTHQ-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)s2)cc1 225209950 VCXAFYXDGOZTGJ-UHFFFAOYSA-N 456.593 4.249 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1OC 225285884 UPWWVVAUSMDXIY-LEWJYISDSA-N 468.604 4.222 0 40 JIAB O=C(CCCNc1ncnc2ccccc12)N1CCC[C@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257243694 IIDVOCFYMQEUAC-NRFANRHFSA-N 459.529 4.034 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCC(COc3cccc(Cl)c3)(CC(N)=O)CC2)cc1 257259474 KYOBRXKOWNHHHT-UHFFFAOYSA-N 465.015 4.018 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)n1 257276628 NUNRZFGUBXCECY-FQEVSTJZSA-N 465.989 4.342 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 260853393 XVCYMBULVMSLCC-IBGZPJMESA-N 452.576 4.195 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CC(C)(C)Oc4cc(C)ccc43)C2)cc1 260907950 UUOPGZUCZZRXHI-UGKGYDQZSA-N 456.608 4.123 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1OC 260922329 GIJPTSRUSBBNEE-QZTJIDSGSA-N 492.638 4.176 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccc(Cl)cc2)s1 408545522 UCVAOTQOQQQAOV-UHFFFAOYSA-N 471.011 4.461 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc1 408558395 RHLVSFFPQQSGMW-UHFFFAOYSA-N 468.531 4.233 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)NCCC1=CCCCC1 408626265 VPJUQKBEXQCAMF-UHFFFAOYSA-N 489.037 4.473 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 408638461 CJNLKTCLHOXJHG-XXHXRFKQSA-N 488.584 4.436 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3)CC2=O)cc1 408660269 NGUKSSPAYIJIBC-LJQANCHMSA-N 474.513 4.331 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408675252 UBEXXMYWYHMQEA-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSCc1c(F)cccc1Cl 408701716 DJCIHDXSPUCLTK-UHFFFAOYSA-N 471.019 4.235 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3ccc(NC(=O)c4ccccc4C(=O)O)cc3s2)s1 408750970 URNFXDFMTXDRME-UHFFFAOYSA-N 499.599 4.392 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(OC)c(Cl)c2)cc1 409333575 HXSPIQKOUYGPQX-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 519075050 JRCMKOCSAYIEGN-VCXBPWIGSA-N 452.620 4.181 0 40 JIAB CCc1nccn1CCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1OC 585272376 SQIVSAJVWRPMKU-MUUNZHRXSA-N 497.611 4.468 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCCN1CCCCCC1=O 585280293 MGGGNYOMUZQGGA-LJAQVGFWSA-N 496.648 4.273 0 40 JIAB Cc1nc(Nc2ncc(C)s2)cc([C@@H]2CCCCN2C(=O)/C=C/c2c(C)nn(C)c2C)n1 585292370 LFKFBSJNHZIJSS-XTXLJPNXSA-N 451.600 4.411 0 40 JIAB COc1ccc(-c2noc(CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@H]43)n2)cc1OC 604405936 UJEAERFSSRIHIJ-LFYAFONDSA-N 492.620 4.108 0 40 JIAB biogenic Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)cc1C 864924 FERQCENDSFQUMA-UHFFFAOYSA-N 454.482 4.437 0 40 JIAB CCOc1ccc(CN([C@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 934230 WIBJPKNQCDXNPE-KOSHJBKYSA-N 469.611 4.139 0 40 JIAB c1ccc(-n2nnnc2SCc2ccccc2CSc2nnnn2-c2ccccc2)cc1 984224 CCRVJBQOBPIHQW-UHFFFAOYSA-N 458.576 4.223 0 40 JIAB COc1ccc2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c2c1 1373301 UPTQJIVZWFQOLE-UHFFFAOYSA-N 472.593 4.101 0 40 JIAB COc1ccc(NC(=O)[C@@]2(C)CSc3ccccc3C(=O)N2Cc2cccnc2)c(OC)c1 1418826 UWHAUYJQSURPEF-RUZDIDTESA-N 463.559 4.244 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 2410433 SZYMLMMGLFHUDR-QHCPKHFHSA-N 450.535 4.087 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cccc(C)c1 2625778 QBQIPSYBEWSEOT-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 2713019 UXPWKBDRLLVXPG-LBKCIFGTSA-N 465.578 4.182 0 40 JIAB FC(F)c1nn(Cc2nc3c4cnn(-c5ccccc5)c4ncn3n2)c(C2CC2)c1Br 2809530 CVKWEAABBKOCSN-UHFFFAOYSA-N 485.296 4.286 0 40 JIAB O=C(Nc1cccc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 3434568 WBQCZAOOBZVEEG-UHFFFAOYSA-N 463.481 4.397 0 40 JIAB Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 4823963 JBKOOOQHHFBZJW-CCDWMCETSA-N 493.567 4.066 0 40 JIAB Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1 8635478 XUXNREJECUVOHJ-FBILRYNDSA-N 486.641 4.397 0 40 JIAB biogenic,in-vitro COc1ccc(OC)c(NC(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)c1 8788876 AVFRWWPMPKZWMT-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnc(NC(C)C)s3)n2)c1 8852248 JLBYOPKQJWJTSV-UHFFFAOYSA-N 451.599 4.230 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(C)cc2)s1 8912494 FQZPQVFHEWUEED-UHFFFAOYSA-N 464.634 4.389 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1OC 9063922 HBIPVTVWQPRUPO-UHFFFAOYSA-N 450.866 4.308 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c(OC)c1 9116932 JTNAOVDGCJGMHV-UHFFFAOYSA-N 481.559 4.241 0 40 JIAB COc1cccc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)c1OC(F)F 9125098 WBTAYSDWGCJWML-MUUZYNTISA-N 474.485 4.163 0 40 JIAB CCOc1ccc(NC(=O)COc2cccc3ccccc23)cc1S(=O)(=O)N1CCCC1 9156437 ACKCFDIMBGDTPJ-UHFFFAOYSA-N 454.548 4.041 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2)cc1 9236237 CCIHLQDPGVHALP-LEWJYISDSA-N 471.542 4.130 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(c(Cl)cc12)OCN(CCCN1CCOCC1)C3 9409559 AWSQDCLDQPJZJG-UHFFFAOYSA-N 468.981 4.220 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9594413 TWAKLAXJJAWFNA-DEOSSOPVSA-N 467.525 4.443 0 40 JIAB CC1CCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc3c(c2)OCCO3)CC1 9668176 VGUMCFDRVDCUDN-KXXGJQBSSA-N 461.562 4.431 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c1C 9838070 AUMJUYNNIOVICN-QGZVFWFLSA-N 468.550 4.465 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N(C)Cc3ccc(OC)c(F)c3)cc2)cc1 9963743 ZORFQIBBOGYBLW-VIZOYTHASA-N 484.549 4.316 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1C 10442927 NXYXPHVHIKVWPG-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(Cl)cc2)cc1OC 10449311 VKLMHLIYVNZSNC-UHFFFAOYSA-N 486.977 4.142 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C(C)C)cc1OC 10871451 DIHJLVFRHLSGMG-UHFFFAOYSA-N 490.025 4.441 0 40 JIAB COc1ccc(CN(C(=O)C(=O)Nc2ccccc2F)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12641851 JXONFLMSACYZBN-XMMPIXPASA-N 491.563 4.458 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)cc1 12892026 ZDZQQMSKLYXNOV-UIOOFZCWSA-N 495.620 4.017 0 40 JIAB biogenic Cc1ccc(NC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)cc1S(=O)(=O)N1CCOCC1 13037734 HUMRTFVRBXZAQW-NRFANRHFSA-N 450.988 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 13101687 MWSKCLBLUJMFSV-UHFFFAOYSA-N 499.662 4.004 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 13114261 IYJJHSVGITWNDG-UHFFFAOYSA-N 452.558 4.302 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCC(C)(c2ccccc2)c2ccccc2)cc1 13121114 JJGCCCHYMBHSEU-UHFFFAOYSA-N 485.613 4.282 0 40 JIAB COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3cccc(C)c3C)CC2)c1OC 13504699 VPVJOYSWZXSSAD-MHZLTWQESA-N 498.631 4.267 0 40 JIAB COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[C@H]2CCS(=O)(=O)C2)c1 13627777 DDCHBUWVYZUBSC-QFIPXVFZSA-N 480.586 4.059 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(C)c3)cc2)c1 13677768 FKMDJHKUURSXHL-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB Cc1nc2oc3c(=O)n(CC(=O)c4ccc(Br)cc4)cnc3c2c2c1COC(C)(C)C2 13734971 ZLJPJEBQBUXCKZ-UHFFFAOYSA-N 482.334 4.343 0 40 JIAB COc1ccc(CC(=O)N(CC(=O)Nc2ccccc2Br)Cc2ccco2)cc1 14108471 DFPWOLUGCCJMPQ-UHFFFAOYSA-N 457.324 4.261 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](c3ccc(Cl)cc3)c3nccn3C)cc2)CC1 16262234 JWFWAWBKTCBSJU-QFIPXVFZSA-N 487.025 4.014 0 40 JIAB COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCCO4)nc2c1 16310433 YLJXVGXIQADMKU-UHFFFAOYSA-N 478.530 4.262 0 40 JIAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)s1 16806268 KTJZGEYCVWQPSR-IBGZPJMESA-N 451.479 4.495 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)CSc1ccc3ccccc3c1)CC2 18223850 IMCFQGGBLAJZBO-UHFFFAOYSA-N 451.544 4.077 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1OC 19820289 HURTZTZXLUZIHR-BJKOFHAPSA-N 455.514 4.360 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 19861073 LOSMRJRWSNKNGJ-SFHVURJKSA-N 450.988 4.308 0 40 JIAB COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccc(C)cc3)(C(F)(F)F)N=C2c2ccccc2)cc1 19938870 ZKIAIAGHJBHRQY-RUZDIDTESA-N 481.474 4.481 0 40 JIAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 20012080 BTFWRNQBWAHFSB-UHFFFAOYSA-N 464.921 4.126 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cc1 20050384 WODNEYYYCNMSMC-UHFFFAOYSA-N 463.559 4.171 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(OC)c2)cc1Br 20152964 CUDJGFUADMQRGQ-UHFFFAOYSA-N 491.363 4.345 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc4ccccc4c3)cc2)n1 20493746 DHWCUAAUTLGMGU-SFHVURJKSA-N 476.558 4.453 0 40 JIAB COc1ccccc1C(=O)Nc1ccc(N2CCN(Cc3nc4ccccc4n3C)CC2)cc1 20622688 WTLYNIAQJFVVJS-UHFFFAOYSA-N 455.562 4.156 0 40 JIAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 22010548 IMJKSNCGPJMMNH-ZDUSSCGKSA-N 478.910 4.148 0 40 JIAB CCN(c1cc(OC)c(OC)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 22252117 OWQIJDLEVNNDPG-UHFFFAOYSA-N 482.602 4.332 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22429588 WMPWSBQDSDEOFC-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN([C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1 22928813 KTIQVXHOTXDVNX-WKCDDPOYSA-N 452.668 4.448 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N(C)CCOc2ccc(Cl)cc2)n1-c1ccc(F)cc1)N(C)C 24143623 XAGJBAUTMVZBOJ-INIZCTEOSA-N 492.020 4.312 0 40 JIAB COc1cc(CNC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)ccc1OC(F)F 25053304 YOZYQFOZTBWQAB-UHFFFAOYSA-N 457.477 4.053 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 25784306 PYQZPPMEVSYERD-FMIVXFBMSA-N 489.641 4.373 0 40 JIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)NC1(c2ccc3c(c2)OCCO3)CCCC1 27366047 WSVCEXZXCQHJMQ-FQEVSTJZSA-N 456.608 4.086 0 40 JIAB CCc1ccc2oc(C(=O)NC[C@@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)cc(=O)c2c1 28291613 XLDMUFDNYCJBLG-QHCPKHFHSA-N 462.590 4.456 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)n1C 32560068 FEEBMXYVDNGAPF-GOSISDBHSA-N 454.552 4.001 0 40 JIAB C[C@H](NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(-c2ccccc2)cc1 32978391 NLPCEILLTXHHJT-SFHVURJKSA-N 451.544 4.166 0 40 JIAB Cc1ccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)cc1Cl 32996140 RGWUOEMLVLDMJL-UHFFFAOYSA-N 495.008 4.442 0 40 JIAB CCNC(=O)COc1ccc(/C=C2/C(=O)N(c3cccc(C)c3)C(=O)c3ccccc32)cc1OC 33039514 OTTHJHSKVSVLPM-HZHRSRAPSA-N 470.525 4.246 0 40 JIAB Cc1ccc2[nH]c(CSc3nnc(NC(=O)[C@@H](C)Oc4ccccc4)s3)cc(=O)c2c1 41078242 LECAHSPGLUYKBJ-CQSZACIVSA-N 452.561 4.386 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)C12CC3CC(CC(C3)C1)C2 46555032 SEEZOVBUMUSTQI-IHDYFISCSA-N 481.058 4.132 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57493976 SJALJFOMYVTIGJ-UHFFFAOYSA-N 459.980 4.129 0 40 JIAB O=C(CN1CCN(c2ccccc2O)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 58170530 OVYBXIUWYBLYGF-QFIPXVFZSA-N 464.953 4.139 0 40 JIAB Cc1cc(=O)c(C(=O)N[C@@H](c2nc(-c3ccncc3)no2)C(C)C)nn1-c1ccccc1C(F)(F)F 62633073 POCBMERNEOZVHX-LJQANCHMSA-N 498.465 4.132 0 40 JIAB COCC1CCN(c2c(S(=O)(=O)c3ccc(F)c(F)c3)cnc3ccc(F)cc23)CC1 71775278 OMPXUKBHTLGCRT-UHFFFAOYSA-N 450.482 4.348 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2c(=O)n1Cc1ccccc1F 95541301 DXDKELMYTRUNHV-UHFFFAOYSA-N 498.392 4.493 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)OCCO3)cc1 96116196 KWUAEWMSWUGNSM-WIOPSUGQSA-N 471.465 4.104 0 40 JIAB biogenic COc1ccccc1N1CCN(Cc2coc(O)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c2=O)CC1 101363867 IIKSPZGJTMRCLP-PIKZIKFNSA-N 481.637 4.077 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)N1CCOCC1 101507584 PMZXNAUXNJQUOT-IVDHNXQLSA-N 488.629 4.333 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 103130457 TZOFGBODFLLKRK-FVEFGIFQSA-N 465.160 4.015 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12 103514975 JSXYQPWDIDSRRJ-GPJHCHHRSA-N 455.901 4.102 0 40 JIAB Cc1nc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)n([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 106144289 RCEVWIVKFZVHBZ-MUQADHOPSA-N 451.539 4.188 0 40 JIAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)cc1OCC 110708379 UDKFLLFVRSMQKH-LCJWNIEWSA-N 481.636 4.471 0 40 JIAB CCS(=O)(=O)n1nc(NCc2c(F)cccc2Cl)nc1NCc1c(F)cccc1Cl 199418441 OOGBTBSTBLKPTC-UHFFFAOYSA-N 476.336 4.285 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c2ccccc12 222614113 JTHDTCKADSEARU-UHFFFAOYSA-N 478.526 4.327 0 40 JIAB COc1cccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 222896122 HYHKVCRJTUXEOT-UHFFFAOYSA-N 464.587 4.432 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)s1 223205470 CYUUCWOWOJRVDJ-UHFFFAOYSA-N 454.986 4.357 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC)s2)c2ccc(F)cc2)cc1 223751271 QQHXYYRIIZZATE-UHFFFAOYSA-N 496.611 4.022 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C 224088117 AGHURSHHYRAKJX-INIZCTEOSA-N 477.399 4.169 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 224838864 JKAWFIXUDBHLOW-MTJSOVHGSA-N 450.535 4.153 0 40 JIAB COc1ccc(-c2cnc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)c(OC)c1 224871160 PMFSIKHTMRPEAD-UHFFFAOYSA-N 455.942 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccc(F)cc2)cc1 224910559 RLLZVTGTADNRLV-UHFFFAOYSA-N 483.565 4.269 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 224962540 WVPUQWHLCRHRLN-RUZDIDTESA-N 454.611 4.476 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1Cl 225442874 BDVWZPALADTKRZ-CQSZACIVSA-N 469.832 4.499 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 225696773 YRCQSBQTOUUHGW-RUZDIDTESA-N 464.587 4.084 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 226045146 RMWGSNURZMQEFL-UHFFFAOYSA-N 481.412 4.365 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccccc3OCC(=O)O)CC2)C[C@H]1Cc1ccc(F)cc1 257247751 JAHSDAIFNBFMAW-XMMPIXPASA-N 482.596 4.371 0 40 JIAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCc1ccccn1 408545726 NGHZXSRQLLBFJT-UHFFFAOYSA-N 473.554 4.386 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]21 408653654 AFYWTVVLHVBBTJ-JRQSSSKMSA-N 487.339 4.491 0 40 JIAB COc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408658246 QJCCGNRFUKPRQI-GOSISDBHSA-N 460.486 4.022 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccc(Cl)cc1Cl 408660513 LVUZILWCHWATGA-GETUCHRZSA-N 485.323 4.100 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 408663511 YMKGBJLLCJFRMI-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1F 408695368 QFKKTUQWGRKVRQ-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 408700477 GPZPVLLUAMVNSW-UHFFFAOYSA-N 460.596 4.175 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 409112731 CHEZHQFPLMOQDV-FQEVSTJZSA-N 479.602 4.357 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl 409192959 GLNFLXUQZNPZOZ-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CC1CCN([C@@H](CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)c2ccccc2)CC1 502904809 PBIIDWIKALESBO-VWLOTQADSA-N 484.604 4.139 0 40 JIAB O=C(NC1CCN(CCc2ccccc2)CC1)c1nn(-c2ccccc2C(F)(F)F)cc1O 509435300 CEEXNKNAWVGJTL-UHFFFAOYSA-N 458.484 4.034 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCC(=O)O)Cc3ccccc31)N2CCC(C)C 643578019 LJFZZCUOCHTMSI-PKTZIBPZSA-N 471.642 4.296 0 40 JIAB CCOc1ccccc1C(=O)N1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2ccccc2)CC1 1529446027 YRMWRUDOHQCQOC-MHZLTWQESA-N 489.641 4.079 0 40 JIAB Cc1cncc([C@@H]2CCCN2C(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 1587748597 YSCGWGGYDITYPE-QFIPXVFZSA-N 457.502 4.446 0 40 JIAB Cc1cc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1C 914856 KPXIZHKPDLCDMP-UHFFFAOYSA-N 451.523 4.070 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 920155 AAPJTIMIQXPKRA-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 928063 VWLMSRBGGHLBDO-UHFFFAOYSA-N 498.562 4.303 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(I)c1O 1005839 XYQRNXLQZAAALV-WJDWOHSUSA-N 497.310 4.121 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c(Br)cc1O 1012856 FJUDRVYUJQCREI-RQZCQDPDSA-N 477.336 4.228 0 40 JIAB COc1ccc(NC(=O)[C@H](C)N(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1 1407229 CUJQGVDVSRSWRG-SFHVURJKSA-N 482.581 4.389 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2F)N1C[C@H]1CCCO1 2222627 URLIIUYVFKKBKO-BFUOFWGJSA-N 458.283 4.419 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21)Nc1ccc(F)cc1 2691677 XZBCMTPTXNDYAB-UHFFFAOYSA-N 488.899 4.405 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3N2)cc1 3011697 GGXXMORFGONLDN-OXJNMPFZSA-N 474.439 4.211 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C(=O)Cc2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3654258 WUZRNWNQZWDVID-UHFFFAOYSA-N 469.540 4.218 0 40 JIAB COc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 3656139 LBTNYZCIKUBFAJ-QHCPKHFHSA-N 461.445 4.400 0 40 JIAB CC(C)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)c4ccc(C(F)(F)F)cc4)CO[C@H]23)cc1 4235661 OVPJJDOGEKFYJN-DOIPELPJSA-N 478.467 4.342 0 40 JIAB biogenic,in-vitro CC(C)c1ccc(OCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)o2)cc1 8430620 CLLHWPXTFUQTIU-UHFFFAOYSA-N 452.580 4.213 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 8762892 DGUADIZMMCCHPG-UHFFFAOYSA-N 486.937 4.033 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)n2c1 8778734 NQNCKHVCIYMRMJ-UHFFFAOYSA-N 469.589 4.217 0 40 JIAB CC[C@@H](C)c1ccc([C@H](NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 8879286 ZEZCAMCTVRCVPZ-IQGLISFBSA-N 473.639 4.340 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 8896959 JEDIXLCBOAYHQF-UHFFFAOYSA-N 482.694 4.411 0 40 JIAB NC(=O)CN1CCC(Nc2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 8938018 QCPAUALAIYZBSI-UHFFFAOYSA-N 488.082 4.487 0 40 JIAB CCOc1ccc2nc(N[C@@](NC(=O)c3ccccc3C)(C(=O)OC)C(F)(F)F)sc2c1 8997058 VYBUGBPGNZXAHF-FQEVSTJZSA-N 467.469 4.277 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)Nc1ccc2c(c1)OCO2 9120098 BTLUQZORBIFRNI-UHFFFAOYSA-N 494.459 4.165 0 40 JIAB COc1ccc(/C(=C\c2ccc(OC(F)F)c(OC)c2)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OC 9138468 BLEYKWYNNJSHRY-CENUYRETSA-N 477.504 4.490 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(OC)c3)C2=O)cc1 9288032 ATOIQFGGJTUDQU-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1)c1cc2ccccc2oc1=O 9391245 MCBCOCUDIGJMBC-QHCPKHFHSA-N 489.553 4.356 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 9569293 LDVAORLXULARJW-UHFFFAOYSA-N 472.588 4.028 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CN1CCC(C(=O)OC)CC1 9683203 GKGDXVUZBRLOPE-UHFFFAOYSA-N 458.580 4.032 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 9794777 XNACBDAGBCEECV-KRWDZBQOSA-N 482.616 4.264 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)c1C 9868055 HSDNOJIKSCHXJY-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB CCOCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)c(C)cc3C)nnc12 9947550 RRJYYZCYYCOLHA-UHFFFAOYSA-N 464.591 4.371 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1 11025986 RHDGUPSFONTPGQ-UHFFFAOYSA-N 481.000 4.436 0 40 JIAB COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4ccc(C)cc4)o3)CC2=O)cc1Cl 12415246 RUIIJUQTAIRHIJ-AWEZNQCLSA-N 472.954 4.291 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cc3c(cc2C(C)=O)OCO3)[C@H]1c1ccc(OC)cc1 12676025 OTEYAIXNXYIJAU-UQBPGWFLSA-N 466.534 4.345 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(Cc2ccc(Br)s2)CC1 12691473 UCPUCOLVJUJGQR-UHFFFAOYSA-N 459.413 4.271 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)n1C(C)C 12761892 YFOJLZHSEPVXDD-UHFFFAOYSA-N 458.411 4.139 0 40 JIAB O=C(Cc1c[nH]c2ccccc12)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 12774488 NIBXOQLAIPVUHK-UHFFFAOYSA-N 469.467 4.124 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12853984 GIRPHYSGUXAYMU-UHFFFAOYSA-N 493.741 4.339 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)O[C@@H](C)C(=O)Nc2ccnn2C(C)C)c1 13060031 PQSSDUWYDAOERN-KRWDZBQOSA-N 496.589 4.387 0 40 JIAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)C1=O 13115611 SMYNLHCOCSWKKH-VWLOTQADSA-N 460.559 4.095 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 13134150 CVJURHXJSPDAHM-IRLDBZIGSA-N 465.575 4.010 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCCC2)cc1 13139689 QGITYMVFZJHSEH-RPBOFIJWSA-N 491.657 4.441 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13506597 MKRVFYRPNVUUSD-RUZDIDTESA-N 477.536 4.290 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)c1 13506956 GHCBEKLYPLVTIF-SANMLTNESA-N 489.572 4.160 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nnc(NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)s2)cc1 13548634 LIAPLGVFWYGSKO-JSGCOSHPSA-N 460.408 4.350 0 40 JIAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)c12 13557129 VAIZYEMYHRYOJR-DEOSSOPVSA-N 471.575 4.271 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 13685873 WBTWFRRDTVAMLV-CYFREDJKSA-N 479.602 4.361 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(C)c(Cl)c2)cc1 14412556 YHVHEKIHRWQIAD-UHFFFAOYSA-N 453.004 4.083 0 40 JIAB CCOc1ccc(NC(=O)Cc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1 14629373 KXUMIKCAYVXMPD-UHFFFAOYSA-N 456.486 4.070 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 14650910 JIRFFRFHJJDIFW-UHFFFAOYSA-N 468.907 4.376 0 40 JIAB CCCCn1c(CN(Cc2ccccc2)Cc2ccco2)nc2cc(S(N)(=O)=O)ccc21 15482901 RONHZIRYRPTSPL-UHFFFAOYSA-N 452.580 4.279 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 16014461 LBQWPJCNURDHFI-UHFFFAOYSA-N 469.607 4.048 0 40 JIAB Cc1ccc(SCC(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 16048040 UFPYNOFTDBKTIT-UHFFFAOYSA-N 451.617 4.445 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 19856247 BWRYCWHRWSQOHW-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1C 19856610 PROAJKFQBLOUQE-UHFFFAOYSA-N 470.522 4.063 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccccc2OC)cc1)S(=O)(=O)c1ccccc1 19937961 LJESFKWRBWSYSV-IBGZPJMESA-N 468.575 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2)cc1Cl 20006079 CDEDBEQHVKBVEO-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB C[C@@H](NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(Br)c1 20012967 DRMGANVLEIYXJI-LLVKDONJSA-N 480.211 4.254 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(SC)cc2)c(C)c1 20022735 VOPAXHZLEGQRLA-QGZVFWFLSA-N 450.626 4.004 0 40 JIAB COc1ccc(F)cc1CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 22307917 UZMJGTKZGAJJRB-UHFFFAOYSA-N 456.521 4.403 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 22428746 PNFZJCWAWDNBID-GOSISDBHSA-N 456.539 4.297 0 40 JIAB COc1cc(CN(C(=O)c2cc(Cl)ccc2OC)C2CCCCC2)ccc1OCC(N)=O 22568553 KRHQWDCAVNOJAR-UHFFFAOYSA-N 460.958 4.196 0 40 JIAB Cc1cc(C(=O)COC(=O)Cc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c(C)n1C1CC1 22874340 PEKMEABPLSOBKH-UHFFFAOYSA-N 484.549 4.348 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(-c3csc(C)n3)c2)ccc1OC 23135557 FDMMGOJIIPBACO-UHFFFAOYSA-N 459.593 4.410 0 40 JIAB Cc1cc2nc(C)c(CCC(=O)OCC(=O)c3ccc(OC(F)F)cc3OC(F)F)c(C)n2n1 23329066 STFVEIMVRIDZEK-UHFFFAOYSA-N 483.418 4.216 0 40 JIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1 25287907 HIXIRZZPACLEGB-RUZDIDTESA-N 453.542 4.050 0 40 JIAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C(=O)NC[C@@H]4CCCO4)CCC5)no3)ccc2O1 27995208 UXZZBHLJJQYOJG-PBHICJAKSA-N 493.585 4.376 0 40 JIAB O=C(/C=C\c1ccc2c(c1)OCO2)Nc1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1 33332724 XEOSISYOKMXXOT-NAKBGQTNSA-N 456.454 4.448 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC)c(Cl)c3)nnc12 35528721 QOVVBHDWZZAWHQ-UHFFFAOYSA-N 459.959 4.139 0 40 JIAB COc1ccc(-c2csc(-c3cc(NC(=O)COc4ccccc4OC)n(C)n3)n2)cc1OC 35683121 URQYAYZUUONHAE-UHFFFAOYSA-N 480.546 4.254 0 40 JIAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4cc(Cl)c(OC)cc4OC)cnc23)cc1 38487084 PUCZFAUUCWNFJU-UHFFFAOYSA-N 485.949 4.443 0 40 JIAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)NC2=S)cc1C 39556539 NEJXKQMIZIPIBN-HMAPJEAMSA-N 458.587 4.143 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)c3ccc(OC)c(S(=O)(=O)NC(C)C)c3)c2cc1Cl 39568264 JWNLEKXMCAJRHO-UHFFFAOYSA-N 493.965 4.061 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cc(C)ccc3OC)nnc2c1-c1ccc(Cl)cc1 39963899 TYUMNSFEQIUHKA-UHFFFAOYSA-N 451.914 4.469 0 40 JIAB Cc1ccc(NC(=O)c2ccc(Cl)cc2)c(OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089814 GVRXBRXSSUBEHF-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1 57270641 GHJMXUFZPKSOGW-UHFFFAOYSA-N 452.562 4.069 0 40 JIAB C[C@@H](c1nnc(-c2cccc(Cl)c2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 57323023 DDRLFBWIPJZQRN-INIZCTEOSA-N 497.386 4.473 0 40 JIAB O=C(NC[C@H]1CCCN(C(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)C1)Nc1cccc(F)c1 62625908 YGQRVRJHXXSTBF-HXUWFJFHSA-N 488.563 4.283 0 40 JIAB O=C(OCc1cc(Cl)ccc1OC(F)F)C1CCN(S(=O)(=O)c2cccs2)CC1 72270791 OPBYTJFGRWLOOM-UHFFFAOYSA-N 465.927 4.147 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CNC(=O)CCC1CCCC1)CC2 72282663 LDAMZPCGXNYCIR-VWLOTQADSA-N 456.608 4.326 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(NC(=O)c2cncc(Br)c2)cc1 85879073 YKCQUERAHFTBKN-LAUBAEHRSA-N 471.399 4.091 0 40 JIAB biogenic COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)n(C)c2c1 96116371 POTBJSSOGXDXCY-GOSISDBHSA-N 495.487 4.467 0 40 JIAB biogenic COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101219525 FNFXCVJZAPCFJI-UMFSSWHCSA-N 488.540 4.380 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 102842240 MKVKUCLVLAUIQG-BHIFYINESA-N 480.879 4.317 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 108018860 ILVJDNGNBFAOOB-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NCc2ccc(C)cc2)cc1OC 222729622 ZEWRFSSVCZWCFO-OAQYLSRUSA-N 460.574 4.288 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 222809608 ZSDVNXWAWKZGHV-UHFFFAOYSA-N 482.602 4.459 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223364196 UBHMPUPMGBXRLV-LJQANCHMSA-N 467.393 4.497 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223553759 UQZOWRVNULWOEM-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 223591909 JVNCXYIMCHMOPX-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCOCc2ccccc2)cc1 223750551 OCMWLPHEMHUKPC-UHFFFAOYSA-N 472.994 4.253 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCOc2ccccc2)cc1 223758953 WAHDWQICHDHYEB-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](c3ccccc3)c3ccccc3C)s2)c1 224122251 LBOOZEFJJQWUIA-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)s1 224280303 DEQOOJUGDTVYTB-UHFFFAOYSA-N 480.612 4.322 0 40 JIAB COc1ccc(OCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 224563826 ZKJTYPPWKVOAAQ-UHFFFAOYSA-N 480.586 4.190 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c(OC)cc1Cl 225071470 VOCNKNIFPHBEJG-UHFFFAOYSA-N 458.989 4.474 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)cc1C 225251871 DYJMJIVCJYJQHI-LJQANCHMSA-N 486.977 4.327 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225404901 AQXRXEDIILJIJD-QZTJIDSGSA-N 491.426 4.477 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225404937 CAYVMWYHAXPLEN-QGZVFWFLSA-N 463.965 4.397 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCOCC4)n3)CCCCC2)cc1 225991649 XPSNLAHRIXGZNK-UHFFFAOYSA-N 464.010 4.294 0 40 JIAB COc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc(Br)cc1 226337252 IAWZHAPXCQPBHH-QPJJXVBHSA-N 488.119 4.140 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@H]([C@@H]12)[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 256055308 BHJSDCOHXOKJEQ-GSXIQEMTSA-N 490.606 4.123 0 40 JIAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)C(C)(C)NC(=O)Cc3ccccc3)CC2)c1 257217025 CXDQOUZYOHEWJR-UHFFFAOYSA-N 472.589 4.421 0 40 JIAB Cc1nc(C)c(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)s1 257242223 IBOVCWRMMLVFGS-RXVVDRJESA-N 459.587 4.211 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3sc4ncnc(O)c4c3C)C2)o1 257312858 UPVZIMPVEROPQR-INIZCTEOSA-N 464.547 4.313 0 40 JIAB CCCC[C@@H](CC)CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 260841815 DGIZSDGFGWEFHY-NTKDMRAZSA-N 474.623 4.293 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)NCCc1ccccc1 408561392 ISGAXOPHIVHMLL-UHFFFAOYSA-N 485.005 4.219 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(OC)c3)CC2=O)cc1 408615558 QPVBVRJSFCSZFJ-OAQYLSRUSA-N 471.557 4.179 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccc(Cl)cc1 408664152 YVVIQXDUDZXDQZ-JKUBGBAOSA-N 495.362 4.287 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408674484 ZSYAKTUEVKSFLO-CEMLEFRQSA-N 472.541 4.026 0 40 JIAB COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Br 408876001 MAMWFDFWDGZYEP-IUXPMGMMSA-N 495.326 4.280 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409007856 ZUYXZGPBYBQCCN-UHFFFAOYSA-N 484.574 4.109 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409135126 UOEXGWMJLYVCAJ-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 409343975 IKNPOOQJNMVWAA-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB Cc1c(C(=O)N[C@H](c2nc(-c3ccccc3)no2)C(C)C)sc2[nH]c(C[C@H]3CCCO3)nc(=O)c12 585152299 MRNIIRQLFXVRPT-APWZRJJASA-N 493.589 4.192 0 40 JIAB Cc1ccc(C(=O)N2CCNC(=O)c3cccc(c3)Cc3cc(C4CC4)ccc3OCC2)cn1 643568915 OIHQRRSPULVKEA-UHFFFAOYSA-N 455.558 4.123 0 40 JIAB CCCc1cc(C(=O)N2CCCN(C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)no1 643581596 XBBAWMCQCQALHA-UHFFFAOYSA-N 462.541 4.016 0 40 JIAB O=C(N[C@H]1CCCN(C(=O)c2ccccc2)C1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 1115958691 DXHTURLXJNEISA-IRLDBZIGSA-N 477.540 4.070 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)c1C 652074 YDVJAWKNYGVNPE-UHFFFAOYSA-N 464.341 4.036 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 665334 QOFWMSBKRGVROR-SNVBAGLBSA-N 456.109 4.342 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 825776 TXUMECRCGLIMCR-SIAIGSQXSA-N 453.538 4.473 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)cc1 897260 PHDSIHVLEYBKMY-UHFFFAOYSA-N 459.531 4.155 0 40 JIAB O=C(CSc1nnc(COc2ccc(Br)cc2)n1Cc1ccccc1)N1CCCC1 916466 YXKSVEMZOFVGHA-UHFFFAOYSA-N 487.423 4.382 0 40 JIAB COc1cc(NC(=O)c2cc3nc(-c4ccco4)cc(C(F)(F)F)n3n2)cc(OC)c1OC 918274 NMYXPGXFBNXDKB-UHFFFAOYSA-N 462.384 4.286 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC 1222330 CCSJMZOMOANSGV-UHFFFAOYSA-N 467.576 4.447 0 40 JIAB COc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 1376290 UACBTUTYICTBNJ-HHHXNRCGSA-N 495.539 4.124 0 40 JIAB O=C1[C@H]2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2Oc2ccccc2)CC1 2183390 HMXULAHXYGAILL-XMMPIXPASA-N 462.594 4.198 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2nc(-c3ccccc3)oc2C)sc2c1CCCC2 2616997 IRTDNWVYFZFOQR-UHFFFAOYSA-N 454.504 4.172 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCN(c2ccccc2F)CC1)c1cccs1 2626557 JZENKZILFPITPG-JOCHJYFZSA-N 476.577 4.058 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)Nc1ncc(C(F)(F)F)cc1Cl 2645090 JTUNAGDVWBDYAP-ZDUSSCGKSA-N 472.832 4.380 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)Nc2ccccc2N2CCOCC2)c1 2658285 VPZIRCVFKMWYID-UHFFFAOYSA-N 466.559 4.160 0 40 JIAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2F)CC1 3354976 UQEMCUZFDMRGPJ-UHFFFAOYSA-N 475.545 4.188 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc1 3528820 UCIJJTHUSIDAFN-UHFFFAOYSA-N 460.401 4.450 0 40 JIAB Ic1ccc2c(c1)c1cc(I)ccc1n2C[C@@H]1CO1 4276999 BHJISVJRQDUPTO-LLVKDONJSA-N 475.067 4.403 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 8720440 HYDHDZOIVPYCMN-PKOBYXMFSA-N 484.647 4.280 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CN3CCC[C@@H](c4nc5ccccc5s4)C3)cc2)CC1 8723625 NTXRNHMJAQZFSW-HXUWFJFHSA-N 463.651 4.256 0 40 JIAB COc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)ccc1OC(F)F 8825019 WDFOBRWFTRSRGP-UHFFFAOYSA-N 487.455 4.265 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8832606 RUUSKSFXPIYQRK-UHFFFAOYSA-N 453.926 4.221 0 40 JIAB O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 8850052 ONQHEZQOIKTIEO-HHHXNRCGSA-N 463.553 4.271 0 40 JIAB Nn1c(COc2cccc(Br)c2)nnc1SCc1cc(Cl)c2c(c1)OCCO2 8862444 SQSZSTHHPFBDHM-UHFFFAOYSA-N 483.775 4.050 0 40 JIAB O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 9219567 CWRDWLOKKWHQSK-GOSISDBHSA-N 466.588 4.102 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2F)cc1 9236232 VNDDOHGLVCQKSK-LEWJYISDSA-N 489.532 4.269 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccccc3)cc2)C1=O 9324018 PXCZPGLFMBBSPN-RCCKNPSSSA-N 459.527 4.378 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N12 9344528 MUXVMEHGVBWLCR-BDXSIMOUSA-N 459.384 4.048 0 40 JIAB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)nc12 9427420 JKWSHLSPBIADBM-KBPBESRZSA-N 480.011 4.308 0 40 JIAB CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1nc2ccccc2[nH]1 9439348 HKZICTVAXJXNPG-NRFANRHFSA-N 474.542 4.176 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(NC4CC4)s3)[C@H](c3ccco3)C2)cc1 9461620 UQRNTVKODDSXAB-KRWDZBQOSA-N 455.565 4.184 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCC[C@H]1c1cccs1 9462914 JGQYZSHRMMGPGO-IBGZPJMESA-N 470.572 4.297 0 40 JIAB O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9491605 FEYAWPKUJQYOQX-VWLOTQADSA-N 491.613 4.361 0 40 JIAB CSCc1c(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12 9507060 VZOCOIZQVAONGZ-INIZCTEOSA-N 479.558 4.278 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 9569270 VBMREXOKSXEGJU-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1 9599650 BGRGRWUPIYHEHM-UHFFFAOYSA-N 481.555 4.145 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)nc2)ccc1N1CCCC1 9613475 WQJVOYWMLYHYOK-UHFFFAOYSA-N 486.981 4.397 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)CC2)cc1C 9642174 KXSZGPQYBOLVSO-DEOSSOPVSA-N 498.645 4.229 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2csc(-c3ccc(F)cc3)n2)CC1 9665445 CCYUCGULNBPKCJ-UHFFFAOYSA-N 467.522 4.098 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NCCC1=CCCCC1 9831427 DHOJEGWAJUXTGW-UHFFFAOYSA-N 473.552 4.171 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C1CCN(C(=O)c2ccco2)CC1 9884492 DFSMJOWRNLYJAV-UHFFFAOYSA-N 472.520 4.440 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1)n1nnc2sc(-c3ccccc3)cc2c1=O 9971154 XWFFWFDRZLKOGL-LBPRGKRZSA-N 455.337 4.482 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1 9984637 OTUDYBYOYJIEFN-QHCPKHFHSA-N 457.534 4.485 0 40 JIAB O=C(Nc1nc(-c2ccc[nH]2)cs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 10276667 MXIRSHWRTMSIBG-UHFFFAOYSA-N 450.545 4.142 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCSc3ccccc3)cc2)S(C)(=O)=O)c1 10368418 DUFLLHZNIVNPJN-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB COc1ccc([C@@H](NC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)C(C)C)cc1 10400081 JLSNRTPLUGMGLK-DEOSSOPVSA-N 491.679 4.261 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 10691536 ZMGNUEFHVFSUQN-OAHLLOKOSA-N 455.407 4.413 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2ccccc2F)n1 11917614 ZQAKWASOVRWPLP-UHFFFAOYSA-N 498.511 4.210 0 40 JIAB CCn1nnc2cc(C(=O)OCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)ccc21 12214829 QJTITGSPGPVNCK-GOSISDBHSA-N 465.560 4.109 0 40 JIAB Cc1[nH]c(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(C)c1C(=O)OC(C)C 12393198 GIXUPLNFSMCSSB-UHFFFAOYSA-N 451.489 4.174 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)cc1 12483749 CXYWATHJOQOBHQ-RUZDIDTESA-N 489.503 4.141 0 40 JIAB O=C(OCc1nc(-c2ccc(F)cc2)no1)c1ccccc1NS(=O)(=O)c1cccs1 12521141 HTJHQZTYAQRGLL-UHFFFAOYSA-N 459.480 4.095 0 40 JIAB C[C@@H](c1nn(CN(C)CC(=O)Nc2ccccc2Cl)c(=S)n1-c1ccc(F)cc1)N(C)C 12554642 DUMMOYJGBOYLQD-HNNXBMFYSA-N 477.009 4.346 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc(Br)cc1 12868666 NNZZKWLIYNFFLT-XMMPIXPASA-N 480.314 4.185 0 40 JIAB Cc1ccn(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc(Br)cc4)cc3)nn2)n1 13010054 JLAFYVITIHENBB-UHFFFAOYSA-N 485.367 4.278 0 40 JIAB CCc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)C)c1ccc(O)cc1 13501386 YVMGMECKMQJDLK-HHHXNRCGSA-N 488.588 4.367 0 40 JIAB COc1ccccc1[C@H](c1nnnn1C1CCCCC1)N1CCN(c2ccccc2F)CC1 13503784 KBISZXDJVPZHLS-XMMPIXPASA-N 450.562 4.238 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(Cl)c(Cl)c2)no1 13505821 DGPLEOMFUQVIOX-UHFFFAOYSA-N 467.353 4.101 0 40 JIAB CC[C@@H](C(=O)Nc1cc(OC)c(Cl)cc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712753 XQBQRQQFEJEPGC-INIZCTEOSA-N 461.367 4.194 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 14021437 BCIAAKSAADDDOV-UHFFFAOYSA-N 470.934 4.068 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1F)c1ccc(Br)cc1 14275911 LLABMKPCELLGAT-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1OC 15083706 WZJYPQZVZWCGSC-OAQYLSRUSA-N 465.546 4.486 0 40 JIAB CCc1ccc(-n2c(SCC(=O)NCc3ccc(OC)c(OC)c3)nnc2-c2ccncc2)cc1 16050649 SBLQYOJIJTUOMO-UHFFFAOYSA-N 489.601 4.317 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2cc(C)nc(C(C)C)n2)ccc1C 16454144 IAFURFGBRIYKLY-KRWDZBQOSA-N 464.657 4.367 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)C)cc1)N(CCCN1CCOCC1)C3=O 16741915 DRSZYOIMKBAGEV-RUZDIDTESA-N 460.574 4.492 0 40 JIAB COc1cc(CNC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)ccc1OCc1ccccc1 18161074 NMAOARJUDONNKK-QHCPKHFHSA-N 452.576 4.407 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19568109 YYMFFNWKLCOYBH-RUZDIDTESA-N 454.578 4.394 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 19820736 GATMMZMBRFBJLL-JWQCQUIFSA-N 485.540 4.109 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1c(Cl)cccc1Cl)c1ccccc1Br 19855794 AIYFZUJDLWLHGF-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)C2CCCCC2)cc1OC 20011397 UOEUDEXKARHFJW-UHFFFAOYSA-N 464.559 4.113 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 20490024 OBKQDJFVXXYYEO-KRWDZBQOSA-N 484.574 4.029 0 40 JIAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)c1 20573906 ZBUDAQHHFMAWDI-VWLOTQADSA-N 461.518 4.052 0 40 JIAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCCC1 22246393 CCUSEWZQQLTFKP-LJQANCHMSA-N 455.407 4.286 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1 22247983 AMFYICKGZONHKG-HXUWFJFHSA-N 478.492 4.031 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2CC)cc1C 22268286 DWCBRYGPXDLOPN-XMMPIXPASA-N 466.603 4.484 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1N1CCCC1=O 22517980 ZSKMSLDYTSOCDG-UHFFFAOYSA-N 489.446 4.341 0 40 JIAB CC(C)(C)n1nnnc1[C@H](c1ccccn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22921157 KZHPRAKPYHTARK-SANMLTNESA-N 467.621 4.320 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 24227012 YXOAGGIFRGUFHK-UHFFFAOYSA-N 456.893 4.181 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCc2ccccc21 24977100 JQQANHMVGAWCJM-OAQYLSRUSA-N 462.015 4.072 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)c2cc1C 25286217 UMTIXPCKDYKOIU-UHFFFAOYSA-N 468.619 4.150 0 40 JIAB CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O[C@@H]1C(C)(C)O 31156987 IMABPJDBODVJSN-HKZMUHMQSA-N 479.617 4.319 0 40 JIAB endogenous,in-man COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3Cl)[C@@](O)(C(F)(F)F)C2)cc1 32101025 STHSQEWYFJTNNM-SFHVURJKSA-N 463.239 4.268 0 40 JIAB CCCN(CC(=O)Nc1ccc2[nH]c(C(F)(F)F)nc2c1)CC(=O)Nc1ccc(F)c(F)c1F 32934515 HCYYGJHKBYCRDE-UHFFFAOYSA-N 487.404 4.288 0 40 JIAB CCOc1ccc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2cccs2)cc1OCC 32957793 YJUKYKATPPPQEW-UHFFFAOYSA-N 454.614 4.221 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1 33293197 CIJGECGQYPTTNS-UHFFFAOYSA-N 450.882 4.256 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C)cc1 33445327 GZLKPYSFGDTUKQ-CQSZACIVSA-N 473.986 4.007 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)C(C)C)cc1 35088792 MUIBPACNBRLCMW-QFIPXVFZSA-N 481.622 4.298 0 40 JIAB Cc1ccc(CNC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)cc1 38651634 OTWAYLSSELHHEG-UHFFFAOYSA-N 467.529 4.078 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cccc(-c2nc(-c3ccc(F)cc3)no2)c1=O 49002441 VOXXRDIXMXYZMX-UHFFFAOYSA-N 454.845 4.005 0 40 JIAB CCOC(=O)c1c(NC(=O)CN[C@@H](Cc2ccccc2)c2ccccc2)sc(C(=O)NC)c1C 57289932 OVHVEXLWQLQGKY-FQEVSTJZSA-N 479.602 4.105 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426764 SIZZZHIGRSIJGO-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB Cc1oc(C(=O)Nc2cccc(NC(=O)N3CCCCCC3)c2)cc1S(=O)(=O)N1CCCC1 58226920 TVBCRPLUTCFJFO-UHFFFAOYSA-N 474.583 4.033 0 40 JIAB COC(=O)C[C@@H](NC(=O)c1ccn(-c2ccccc2Cl)n1)c1cccc(Br)c1 60246033 WCBCUZCAVXEAND-QGZVFWFLSA-N 462.731 4.322 0 40 JIAB COC(=O)c1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(C(F)(F)F)c4)c32)cc1 66087890 LGRPQLWILFDGEY-MRXNPFEDSA-N 458.392 4.455 0 40 JIAB CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](NC(=O)c1ccccc1F)C(C)C 67189951 LRSVGZQQQGUKKW-FQEVSTJZSA-N 480.569 4.093 0 40 JIAB CSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)c1 67322652 JGZNAUNEPHOCJE-UHFFFAOYSA-N 474.384 4.270 0 40 JIAB Cc1cc(NC(=O)CNC(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1Br 68812815 DGRUDYOWQMABPH-UHFFFAOYSA-N 481.272 4.331 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 96114758 JUSUUMVQUZUTFY-BWKNWUBXSA-N 489.480 4.056 0 40 JIAB biogenic COC(=O)C[C@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115260 PKGALZZGULIYDM-MRXNPFEDSA-N 492.480 4.289 0 40 JIAB biogenic O=C(Cn1cnc2sccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96871520 ANYJZCLNZUHBBB-FDGCQDCCSA-N 460.515 4.467 0 40 JIAB COc1ccc(-c2c(NC(=O)CN3CCN(Cc4ccccc4)CC3)oc3ccccc3c2=O)cc1 101390080 QZUGNAXPXKDSOG-UHFFFAOYSA-N 483.568 4.225 0 40 JIAB CC(C)n1[nH]cc/c1=N\C(=O)[C@H](C)Sc1nnc(-c2cccs2)n1Cc1ccccc1 101673240 ORZBZPJGJOZCIJ-UAFKWENTSA-N 452.609 4.374 0 40 JIAB O=C(COc1ccccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(OC(=O)c2ccco2)cc1 102513157 HCWLDIVIPJRQMB-WBYKHBECSA-N 485.492 4.296 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107955275 JCWFDKLHHGZSSW-HNNXBMFYSA-N 488.013 4.111 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc2OC)cc1 113938150 PBDVNAGYSYFURH-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1Cl 138945631 VJHCPKMQCJLOFZ-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)c1 166178686 MRQFWBSKTOVNPQ-KMBIYUNPSA-N 468.553 4.466 0 40 JIAB COC(=O)c1cn(C(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c2ccccc12 222588701 APJFHOMTTZSTSS-UHFFFAOYSA-N 462.527 4.083 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2cccc(C)c2C)cc1 222674225 CEKJACYCWVFWLK-NRFANRHFSA-N 494.613 4.456 0 40 JIAB O=C(NCc1ccc2ccccc2c1)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 222773826 GVZCYBBWZNVNJA-UHFFFAOYSA-N 499.636 4.276 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCCCC1 222869994 QBDBVIGIWJJIEV-UHFFFAOYSA-N 472.683 4.187 0 40 JIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223020934 RLBQSPTYBYDPPB-WOJBJXKFSA-N 457.397 4.254 0 40 JIAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498812 NNOLTEJXJRGUFB-RUZDIDTESA-N 468.956 4.290 0 40 JIAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223633834 SACVHUUVCFDXGW-VQTJNVASSA-N 457.939 4.048 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 223653121 JFKKCYBUEOXNEP-UHFFFAOYSA-N 494.613 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(C)cc2)cc1 223737982 JIXCBTCEUVUONY-HXUWFJFHSA-N 452.576 4.119 0 40 JIAB Cc1ccc2c(c1)[C@@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3Cl)s1)CC(C)(C)O2 224167036 HSTDGILTXUSREZ-INIZCTEOSA-N 493.010 4.333 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224176174 VPOLFYAYBUIMJS-OAQYLSRUSA-N 453.004 4.005 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(Cl)cc2)S1(=O)=O 224569423 OGRYHNJKLREIRL-UHFFFAOYSA-N 482.989 4.464 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)ccc1Br 224664565 GOHPFUGYCLOEDD-INIZCTEOSA-N 465.363 4.217 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225172851 NHINYQOIYOKFIA-UHFFFAOYSA-N 461.609 4.137 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NS(C)(=O)=O 225415308 ZDHIKPHFFZTHOX-RTBURBONSA-N 474.633 4.009 0 40 JIAB COc1ccc([C@H]2CN(Cc3ccccc3)[C@@H]3CCN(C(=O)COCC(F)(F)F)C[C@H]23)cc1 257224632 FCQJFFKSKOZLJE-DNVJHFABSA-N 462.512 4.091 0 40 JIAB CCCn1cc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)cn1 257227383 FPAXAFWDFFEXKC-AREMUKBSSA-N 489.060 4.165 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408611678 QRIAWTUYSZRCBW-NRFANRHFSA-N 496.629 4.345 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(OC)cc3)CC2=O)cc1 408615855 TWJPTVVCTXDCOO-NRFANRHFSA-N 471.557 4.179 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)cc3)C(=O)[C@@H]12 408662067 MVCBRRRNIQBJDX-DTJFYBITSA-N 478.932 4.146 0 40 JIAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1 408670049 XVCQOAUMOFJLHY-LVNJIZSUSA-N 456.336 4.476 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 409148831 SKEHTEXRCSTYQU-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 409319042 ZKTDDKPWQNWLSD-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CN(CCN(C)C(=O)c1cc(-c2cccc(F)c2)no1)C(=O)c1cc(-c2cccc(F)c2)no1 613111298 OSLIBLFMGICHRA-UHFFFAOYSA-N 466.444 4.119 0 40 JIAB Cc1cc(F)cc(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549168896 ZWPYSXFXJOZSFN-VWLOTQADSA-N 463.597 4.349 0 40 JIAB Cc1cccc(S(=O)(=O)Nc2cc(-c3sc(NC(=O)[C@@H](N)C(C)C)nc3C)cnc2Cl)c1 1772572834 PIBKKQFQADCDAW-KRWDZBQOSA-N 494.042 4.198 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2-c2ccc(OC)cc2)cc1 874299 OXQWAWMMEVKDSE-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 914452 UQFVNVQCCWOVMZ-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB CS(=O)(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(Br)cc1 1245253 NVGVNIGRMCKRHK-MRXNPFEDSA-N 458.175 4.322 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1c(C)c(Br)c(=O)c2cc(C)ccc21 1248544 KVOGTOHGRMUGCO-UHFFFAOYSA-N 457.324 4.196 0 40 JIAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)c1 1333973 AURDASHBNHVTNH-NRFANRHFSA-N 498.631 4.497 0 40 JIAB COc1cc(-c2nnc(N(CC(C)C)C(=O)COc3ccccc3)s2)cc(OC)c1OC 1356595 FMPOBMILUXVMKK-UHFFFAOYSA-N 457.552 4.299 0 40 JIAB COc1ccccc1/C=C/[C@@]1(C(=O)NC2CCCCC2)CC(=O)N1c1ccc(OC)c(OC)c1 1378800 WWANCQPDWZFCAU-VHRAYMLOSA-N 464.562 4.350 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)cc2)c1 1953765 QIJBXXYKJPOLHY-UHFFFAOYSA-N 481.936 4.289 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N32)c1 2103136 DFYSEPMXUCYDJQ-LBNVMWSVSA-N 483.543 4.243 0 40 JIAB biogenic COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCc4ccccc4)CC(=O)N32)c1 2108787 OWGFMPNXCJNULH-WNJJXGMVSA-N 479.580 4.494 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1cccs1 2278093 JSYZSPZIUCQMLB-LUDQZLGDSA-N 466.628 4.157 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)n1 2709310 DRVVUKHUSBUGFI-UHFFFAOYSA-N 472.526 4.069 0 40 JIAB O=C(COC(=O)CCc1nc2ccccc2s1)COC(=O)CCc1nc2ccccc2s1 3315870 ZTJGSWTYEMGWEK-UHFFFAOYSA-N 468.556 4.127 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3331540 NSSARYLXVKKSOW-MBSDFSHPSA-N 456.498 4.211 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1C 3462704 XEJXPXCHVKSFAC-UHFFFAOYSA-N 451.548 4.421 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N[C@@H](C)c1ccccc1)n2CC 6153665 OIGZSJQIXSHVAG-KRWDZBQOSA-N 474.652 4.056 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCCCCCCNC(=O)/C=C/c1ccc2c(c1)OCO2 8443782 ZUFNEUXOUQENGO-QHKWOANTSA-N 478.545 4.054 0 40 JIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(I)cc4)ccc1c23 8715826 CCJSJTWTQYBJRK-UHFFFAOYSA-N 478.311 4.225 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)c2C)cc1 8754198 LAYPANIASIXCMM-FQEVSTJZSA-N 472.632 4.476 0 40 JIAB O=C(c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl)N1CCC(Cc2ccccc2)CC1 8917381 XJBBYBDHURJWSD-UHFFFAOYSA-N 487.984 4.338 0 40 JIAB Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1C 8934416 DPFZXTSPELWCTJ-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)cc1 9064831 AXDQDEWQZCGYLS-UHFFFAOYSA-N 458.433 4.335 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1 9126907 FIIJXWDZMWNNBM-UHFFFAOYSA-N 475.320 4.231 0 40 JIAB Cc1nn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)nc2s1 9228284 FIGLHPGFVCMSKG-UHFFFAOYSA-N 479.008 4.206 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2)cc1Br 9237795 VNCOFFLQHKCZIW-MSOLQXFVSA-N 474.384 4.064 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2)cc1Cl 9238614 FFWFZKAVOBIJJC-DLBZAZTESA-N 494.802 4.409 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NC[C@H](c2cccc(OC)c2)N(C)C)cc1 9253362 JTTAELYRHIXXPJ-YMOKUIOGSA-N 473.573 4.388 0 40 JIAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12 9270464 CTVYBNKIXGJGPS-SFHVURJKSA-N 456.340 4.143 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c(C)c1 9275048 RFBWJEFZJWZLIY-INIZCTEOSA-N 454.552 4.026 0 40 JIAB COC(=O)CCCCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1 9306812 ZNKGQFFHRSRXIV-DEOSSOPVSA-N 458.530 4.233 0 40 JIAB COc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)c(OC)cc1Cl 9465501 BOCHPPDMSZQPBY-CQSZACIVSA-N 452.960 4.173 0 40 JIAB CSCc1c(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccccc12 9507058 VZOCOIZQVAONGZ-MRXNPFEDSA-N 479.558 4.278 0 40 JIAB CCOc1ccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(CC)c(=O)n3CC)cc1OCC 9561426 YONVTCRSWZWHBU-UHFFFAOYSA-N 466.582 4.493 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9603607 ARPVTOKQEWIMPQ-CQSZACIVSA-N 493.614 4.355 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4)nnc23)cc1 9632597 JOTKVVJATFLTJB-UHFFFAOYSA-N 455.543 4.132 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(-c2nnc3n2CCCCC3)cc1 9817447 QQVHQYIOECDWRJ-UHFFFAOYSA-N 493.633 4.027 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)cc1Cl 9943179 DUTBIXGFUQYNQK-GFCCVEGCSA-N 477.995 4.435 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10335143 VFFUOEWNWQJRGP-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(F)cc3c2OCOC3)c1 11240468 LIIQBQLRICJUOV-UHFFFAOYSA-N 471.506 4.467 0 40 JIAB COc1ccc2c(c1)c(CC(=O)O[C@@H](C)C(=O)NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 11444718 STQNJHIFXUFMSU-HNNXBMFYSA-N 468.937 4.053 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1 12137112 FSOZHCYUPANXJK-UHFFFAOYSA-N 475.636 4.165 0 40 JIAB COc1ccc(CCNC(NC(=O)c2ccc(OC)cc2)(C(F)(F)F)C(F)(F)F)cc1 12420695 FDWNWUQDJKQEFY-UHFFFAOYSA-N 450.379 4.087 0 40 JIAB COc1cccc([C@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)c1 12521204 YUMZCYFOFRBJNY-DEOSSOPVSA-N 481.618 4.146 0 40 JIAB O=C(COC(=O)CCN1c2ccccc2Sc2ccccc21)NCc1ccc2c(c1)OCO2 12566562 YHUJGWDYIMJFOC-UHFFFAOYSA-N 462.527 4.268 0 40 JIAB C[C@@H](Nc1ccccc1C(=O)NC[C@H]1CCCO1)C(=O)NC(c1ccccc1)c1ccccc1 12633577 YXFLGVXVIDFVNC-NFBKMPQASA-N 457.574 4.302 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(I)c3)o2)c1 12673750 RBNSCAKXNPTASW-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB CC(C)C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Br)cc2F)C1=O 12772587 DCDDHXWHHLJTTA-OAQYLSRUSA-N 462.319 4.020 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)cc2)cc1 12891495 IJNSLUJBLDJTCG-SFHVURJKSA-N 463.559 4.500 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCC(C(=O)Nc3ccccc3O)CC2)o1 12908935 YYPAQOSTONCPQL-UHFFFAOYSA-N 459.506 4.256 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13029428 JQLVMTJFEXSCRV-AREMUKBSSA-N 471.561 4.162 0 40 JIAB O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13120512 NCYBCDDMQVEKMS-WOJBJXKFSA-N 485.462 4.238 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498627 NFBHNVSQDNQIQX-VWLOTQADSA-N 487.608 4.433 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498977 GHECCRDYFDIRIS-VWLOTQADSA-N 492.599 4.316 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501196 XLUPRGAQGUODCC-OAQYLSRUSA-N 464.570 4.254 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13506289 LEJJSNZRJZYGIF-RUZDIDTESA-N 490.629 4.269 0 40 JIAB C[C@@H](OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21 14253536 FZKIAPMWUHJQNT-CXKSZSTDSA-N 464.606 4.105 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(OC)c(OC)c(OC)c2)Cc2ccccc2)cc1OC 15083708 WZJYPQZVZWCGSC-NRFANRHFSA-N 465.546 4.486 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(F)c3)nc2s1 15771966 NSPLGPZULUDPDV-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB CCCCc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2)cc1 16638674 MPUACENFSBPFPY-UHFFFAOYSA-N 492.645 4.496 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nccn3nc(-c4ccccc4OC)cc23)c1 16842091 FRZZADDKIPKZFE-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB CC[C@H](C(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(C)cc3)c2n1)c1ccccc1 16847746 NHVPJSYCVHOLDO-FQEVSTJZSA-N 467.533 4.456 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011681 AAKLCOBNBGPZIA-HNNXBMFYSA-N 489.923 4.075 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1 17243711 QBWOPGJRMYYLRX-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccncc4)cs3)cc2)C1 17244792 BXXJCUKLNLPABX-IYBDPMFKSA-N 456.593 4.124 0 40 JIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 17306051 MAKUJGOMZSLTNY-IBGZPJMESA-N 454.534 4.151 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19855604 LZHRTHSYGOGWOA-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)cc1C 20008751 SGIGIIGNHVLPBA-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C 20016165 DNVSCQFNFAVGTM-NSHDSACASA-N 484.418 4.347 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CN3C(=O)S/C(=C/c4ccc(Cl)cc4)C3=O)CC2)cc1 20266029 MJZMQWJCYLOPQF-RCCKNPSSSA-N 485.993 4.333 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4cccs4)CC3)nc3ccccc32)cc1 21986022 IWVAJDSIPITALC-UHFFFAOYSA-N 492.626 4.172 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)c(F)c2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254763 JYEUSZSSEMWQBS-UHFFFAOYSA-N 494.491 4.340 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccccc2N2CCCC2)c1 24191016 GZNGFAICZVIEHW-UHFFFAOYSA-N 479.602 4.368 0 40 JIAB CC(=O)Nc1nc(CSc2nnc3n(-c4cc(C)ccc4C)c(=O)c4ccccc4n23)cs1 24919329 HZXMZYGQZYNQKY-UHFFFAOYSA-N 476.587 4.357 0 40 JIAB Cc1ccc(-n2ccc(=O)c(C(=O)NC[C@@H](c3cccs3)N3CCCCCC3)n2)cc1C 28292796 IQSCEVUHIHNWQP-NRFANRHFSA-N 450.608 4.258 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1Cl 30754491 VRKUFRFQXVYMSI-UHFFFAOYSA-N 478.998 4.498 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(-c3ccccc3)cn(C)c2c1=O 33273887 XJVWGXNYWLXYEF-UHFFFAOYSA-N 476.558 4.272 0 40 JIAB CCOc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)no3)nc3[nH]ncc3c2=O)cc1 33292217 QOIYDFVMZVZWEQ-UHFFFAOYSA-N 460.519 4.158 0 40 JIAB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(OCC)c1O 34745902 XFQMMPNFLAIIDD-HMAPJEAMSA-N 478.570 4.141 0 40 JIAB COc1cccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1OCC(=O)Nc1ccc(C)cc1 35352885 CNRJBNRLCJSLQS-DEDYPNTBSA-N 489.484 4.116 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1nc2c(Oc3cc(C)cc(C)c3)nc3ccccc3n2c1=O 35425419 BDRQWKOGXGUKHP-UHFFFAOYSA-N 483.528 4.409 0 40 JIAB COc1ccc([C@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC 37242965 HAOKTXOIGZTZHY-JIUFQBHHSA-N 465.546 4.341 0 40 JIAB biogenic COc1ccc(OC)c(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2=O)c1 40069577 FYHZPAQLMUAYRN-QUCCMNQESA-N 487.556 4.186 0 40 JIAB Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccc(Cl)cc4)sc3n2)CC1 41077536 URCNMICKKCSWKW-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1C 41089784 UJYGFKTTZXCRJT-UHFFFAOYSA-N 495.967 4.339 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57641709 MVXHRGOBUITNTJ-XUZZJYLKSA-N 464.614 4.379 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NC2(c3ccc(Cl)c(Cl)c3)CC2)c1 58019129 HMQBQILSLOUWAZ-UHFFFAOYSA-N 454.784 4.018 0 40 JIAB COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)c1 68713155 XARILHCUYKVLLJ-RUZDIDTESA-N 451.906 4.365 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCO[C@@H](c2cc(Cl)cc(Cl)c2)C1 90613832 OCOCMGDTEMSIFJ-OAQYLSRUSA-N 483.417 4.382 0 40 JIAB Cc1sc2nc(C(C)C)n3c(SCC(=O)NCc4ccc5c(c4)OCO5)nnc3c2c1C 100386505 IILVFFRLRROFMR-UHFFFAOYSA-N 469.592 4.216 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@@H]4CC[C@@H]3C4)cc2)ccc1OC 103032052 GZSMURFRUMXOSK-KCXPTXFHSA-N 472.607 4.449 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 103233924 WBROSPOPDMKVCX-SNEKZUEESA-N 455.418 4.046 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(OC)cc2)n1CC 108279397 KXGSLWZFKQCGIL-MRXNPFEDSA-N 467.595 4.091 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3c(C)cccc3C)cc2)cc1OC 113936211 SNCFAAHFBZVBNH-UHFFFAOYSA-N 454.548 4.398 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1 216374505 MQFSOPJHPDTEKX-SANMLTNESA-N 480.586 4.176 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 222435707 JFOOCTRPQBJQPS-HSZRJFAPSA-N 457.574 4.440 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223632723 ORYPQRDGXZMTGZ-XMMPIXPASA-N 454.592 4.196 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223726337 VVYWRWUMKBABHP-IBGZPJMESA-N 497.057 4.386 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224582613 PBZUPPSLTVSPBL-NRFANRHFSA-N 491.426 4.397 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1)c1ccc(OC)c(C)c1 224619473 WFGAABALLFWJMJ-JOCHJYFZSA-N 474.623 4.314 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cc(Cl)cc(Cl)c1 224814724 BULJBWRCCPCYCK-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224861891 LESZMVUQFMTUEA-NSHDSACASA-N 469.441 4.140 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](c3ccccc3)c3cccc(C)c3)s2)cc1 225388795 UGXISZMYKGZEST-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB O=C(Cn1ccc(=O)c2ccc(Br)cc21)Nc1ccc(Br)cc1F 225739847 KBJQQDDRJYYONY-UHFFFAOYSA-N 454.093 4.304 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(F)cc2)N1 226538031 BGTDTPVDGYXASI-JJRVBVJISA-N 451.203 4.079 0 40 JIAB Cc1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C2)cn1 257330645 XPHPFBHODNGEOK-REWPJTCUSA-N 455.986 4.356 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccccc32)cc1 260810851 KOGHCQSACOYIMF-XMMPIXPASA-N 464.587 4.089 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)C(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 260899921 QVURHRNYBFPXQG-QGZVFWFLSA-N 450.626 4.163 0 40 JIAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 260926516 IZUILKPAVONETH-AFMDSPMNSA-N 476.598 4.150 0 40 JIAB COC(=O)COc1c(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cccc1OC 408534633 TYABNJVLXRRSED-RQZCQDPDSA-N 465.886 4.276 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 408588464 GICSKLUZXCWBOI-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 408615117 LZPZGGVRFYEXJR-UHFFFAOYSA-N 495.601 4.011 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)Cc1ccc(Cl)cc1 408619417 HUGLECYTWVKOKY-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)Cc1ccccc1 408622460 ORKMQWHUIWKABT-UHFFFAOYSA-N 472.994 4.198 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1 408626970 YRGFYDKZSHOXRM-VMPITWQZSA-N 475.614 4.267 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccccc1 408649817 LNRRWPYLXLYIGS-IAGOWNOFSA-N 457.313 4.185 0 40 JIAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c1C 408665354 LMANBJCGSGMVSC-UHFFFAOYSA-N 454.523 4.159 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 408870464 FAGYMUYURDMZKR-NDEPHWFRSA-N 471.626 4.419 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409168053 KYMCVQWHGLGARK-UHFFFAOYSA-N 492.630 4.011 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OCC 409357119 IWOHDJFBQVLKMT-QNGOZBTKSA-N 455.532 4.306 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCc2ccccc2C1 409388189 CKKWFIGXTIVXIG-UHFFFAOYSA-N 456.951 4.105 0 40 JIAB O=C(N1CCOC[C@H](Cc2ccc3nccn3n2)C1)C1(c2ccc(Cl)cc2)CCCCC1 585261975 ZVPRZBSUKHQGDR-LJQANCHMSA-N 452.986 4.302 0 40 JIAB O=C1CCCc2cc(C(=O)NCc3cccc(NC(=O)c4ccc5c(c4)CCCC(=O)N5)c3)ccc2N1 585690654 UWMBZHQPPCHYJH-UHFFFAOYSA-N 496.567 4.419 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3OC)CCO2)C1=O 643556598 NJZMDTUBQZERFP-LJAQVGFWSA-N 494.632 4.341 0 40 JIAB CCN1CCCCN(S(=O)(=O)c2cccc(OC)c2)[C@@H](C(C)C)COc2ccccc2C1=O 643567477 HHXVWQOLAMJVIO-HSZRJFAPSA-N 474.623 4.045 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCc3cc(C)[nH]n3)ccc21 643570617 GQJRGYJOHQESFI-UHFFFAOYSA-N 488.636 4.362 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cn3ccnc3)CC2)C1 643573657 GSIBJYQBIPRHBB-UHFFFAOYSA-N 452.643 4.255 0 40 JIAB Cc1ccc(CN(CC(=O)N2CCC(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1 622618 RTOISHDNOACTDZ-UHFFFAOYSA-N 479.440 4.207 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 666081 AQEAMVZXULFPGQ-GOSISDBHSA-N 465.575 4.256 0 40 JIAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)ccc1OCc1ccccc1 723984 ZTVVFWZHCRISPC-XMMPIXPASA-N 474.586 4.491 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2c1 909013 ICDGJUYLPNLVGQ-RUZDIDTESA-N 466.520 4.163 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376401 OUESAMSCNDUALN-SANMLTNESA-N 465.513 4.115 0 40 JIAB O=C(N[C@H](N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 2137528 KVMJSDSCLAGSAK-PTAUBWNISA-N 475.203 4.047 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccccc2OC(F)F)cc1)S(=O)(=O)c1ccc(F)cc1 2659109 ZYGDAHIPHJXBQC-UHFFFAOYSA-N 480.464 4.270 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccccc3F)c2cc1OC 2692041 ATPXHSMJXFVIJQ-UHFFFAOYSA-N 471.481 4.178 0 40 JIAB NC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 3220060 ACPYPJWGBMBDPF-UHFFFAOYSA-N 459.889 4.450 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n2Cc2ccco2)cc1 3364536 AQOHFOLMZLGHQL-UHFFFAOYSA-N 490.541 4.113 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)cc1 3414207 YNCJEAHUPCUNGG-UHFFFAOYSA-N 469.613 4.166 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3C)nc3ccc(O)cc3c2=O)cc1OC 3441842 NEYKXIFXFJXNKK-UHFFFAOYSA-N 495.532 4.287 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nncn2C)cc1 4111512 DJXSZPYCWABDJM-IBGZPJMESA-N 486.395 4.056 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(Cl)cc2C)cc1 6164513 ZJZXTQNJWHGUQN-UHFFFAOYSA-N 472.950 4.489 0 40 JIAB COc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2ccco2)cc(OC)c1OC 8606614 GODMEZVGJYJFKY-XMMPIXPASA-N 475.501 4.455 0 40 JIAB CN(C)S(=O)(=O)c1ccc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nc1 8826456 NBEYPBAZSORJRY-FQEVSTJZSA-N 485.656 4.304 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCc2ccc(F)cc2)cc1 8869683 AUGBHLDSOHQBDO-OAQYLSRUSA-N 457.571 4.003 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896577 OOJBSWJKJBMDNM-OAQYLSRUSA-N 465.506 4.426 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)cc2)CC1 8897340 LPNVMBZBKPIMPU-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB COc1cccc(C(=O)Nc2c(-c3cc(OC)c(OC)c(OC)c3)c(=O)c3ccccc3n2C)c1 9128637 OIXUWGIIXIYYLX-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)Nc1ccccc1 9193183 KRGJMQJFUBQPPV-UHFFFAOYSA-N 462.575 4.449 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 9274368 IGLSWWZMNYRFJN-UHFFFAOYSA-N 473.526 4.367 0 40 JIAB COc1cccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c([nH]c4ccccc43)c2=O)c1 9416353 PSOCTIJZQRWZKU-UHFFFAOYSA-N 462.575 4.226 0 40 JIAB COc1ccc([C@@H]2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1OC 9416726 YXHWNXIAEBULHY-QHCPKHFHSA-N 455.507 4.295 0 40 JIAB O=C(COc1ncnc2sc3c(c12)CCC3)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9439095 CEKFNNLWLXCVOU-UHFFFAOYSA-N 478.496 4.053 0 40 JIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)Nc1ccccc1 9468080 REYWQMAGGQJILG-HSZRJFAPSA-N 457.530 4.486 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2F)n1Cc1ccccc1 9498266 NFGIFAVKOXNBRF-UHFFFAOYSA-N 494.573 4.069 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CC(=O)c3ccccc3)ccc2Cl)cc1 9509030 LQXXFRCHZQCZBO-UHFFFAOYSA-N 458.923 4.361 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2cc(Cl)ccc2Cl)cc1Cl 9525808 SNMZXALRMKHNDB-UHFFFAOYSA-N 464.754 4.301 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)N1CC(=O)Nc2ccccc21 9579429 PMKBQAPBAFQPMK-CQSZACIVSA-N 483.981 4.311 0 40 JIAB CCOCCCNS(=O)(=O)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 9614670 OOAIEOXDYHIENW-UHFFFAOYSA-N 454.548 4.436 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c1 9663567 DIBFRIQYRBSBHX-QGZVFWFLSA-N 483.619 4.421 0 40 JIAB C=C1c2ccccc2N=C(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)N1C 9669748 RNYKQHISOYQMCD-QGZVFWFLSA-N 470.620 4.135 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2cc(C)c(C)cc2s1 9708063 FCBUDYYXLIJRME-UHFFFAOYSA-N 459.637 4.305 0 40 JIAB Cc1ccc(NC(=O)CCc2c(C)nc3ncnn3c2C)cc1S(=O)(=O)Nc1ccc(Cl)cc1 9780892 AEYHBAFXCFAETA-UHFFFAOYSA-N 498.996 4.075 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)c2ccc(C(F)(F)F)cc2)c(C)c1 9806357 WERDHQUDYOYSLD-LJQANCHMSA-N 454.514 4.214 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1OC 9829926 ZUEUZFNZJWVQMX-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9835582 UGIKYZAGYCBSGZ-UHFFFAOYSA-N 488.613 4.303 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)c2cc(Br)c(Br)s2)n1 9857574 LKRNDENFDMAIFG-UHFFFAOYSA-N 454.165 4.088 0 40 JIAB COCCCn1c(SCc2nc(-c3ccc(SC)cc3)no2)nc2ccccc2c1=O 12415751 ZXEGGDWMLYKDGU-UHFFFAOYSA-N 454.577 4.497 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)[C@H]1COc2ccccc2C1 12554482 DCWOYBBLLZUFLW-OAQYLSRUSA-N 483.634 4.041 0 40 JIAB C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12632147 BLYKKFVMVGPKBP-IRXDYDNUSA-N 458.470 4.034 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1)N(Cc1ccco1)C(=O)C(=O)Nc1ccc2c(c1)CCC2 12641952 NWXGPTBRHWTEBX-DEOSSOPVSA-N 473.573 4.392 0 40 JIAB Cc1cc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 12642873 KIEUSUQMDSVLQA-MRXNPFEDSA-N 497.575 4.393 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1C 12644943 RQBGFTRVUFXGHZ-OALUTQOASA-N 458.580 4.051 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)C)c1ccccc1F 12713729 PHOLDLDSUWUHOG-RUZDIDTESA-N 489.551 4.268 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12734928 PXZVJVHTURHMHY-OAHLLOKOSA-N 458.971 4.191 0 40 JIAB CN(C)C(=O)[C@@H]1CCCN1Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c1=S 12792242 LJCJCMHAWOTBFJ-FQEVSTJZSA-N 456.015 4.293 0 40 JIAB Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12799381 PHDCYWBPRWBGAY-UHFFFAOYSA-N 466.525 4.394 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCCn4c(=O)oc5ccccc54)cc3)ccc12 12847690 HXNUBJWAYCSXPI-UHFFFAOYSA-N 471.465 4.445 0 40 JIAB COc1cc(CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)ccc1OC(F)F 12905483 NGCMIXRHPSJNRK-LJQANCHMSA-N 455.255 4.026 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCSc4ccccc43)ccc2Cl)C[C@@H](C)O1 12981556 BKPHMNOZQRZLKQ-ZRGWGRIASA-N 481.039 4.105 0 40 JIAB Cc1ccc(C)c(NC(=O)c2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2)c1 13039015 KUYRUNPELLUTFG-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB COc1ccc(-n2nnnc2S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13149551 OJNWIBNIHMAQIJ-QGZVFWFLSA-N 461.547 4.369 0 40 JIAB COc1cccc([C@@H](c2nnnn2CCC(C)C)N2CCN(c3cc(C)ccc3C)CC2)c1OC 13505370 UYFZCEWYHKGTAU-VWLOTQADSA-N 478.641 4.265 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(CCc2ccccc2)C(=O)CNC(=O)c2cccs2)o1 13506032 OCKQOCMRKRCTRZ-VWLOTQADSA-N 493.629 4.251 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13518998 IFUYTGPFAANUIX-UHFFFAOYSA-N 471.804 4.450 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 16992790 ITNHXQZEJAZBCA-LJQANCHMSA-N 494.548 4.166 0 40 JIAB CCS(=O)(=O)c1ccc(O)c(N/C=C2/C(=O)N(c3ccccc3Cl)C(=O)c3ccccc32)c1 17723828 OPHZYFHXRWFTIR-NBVRZTHBSA-N 482.945 4.479 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 17949864 JUJAPQYUNVFBIH-HKBOAZHASA-N 462.527 4.203 0 40 JIAB COc1ccc([C@H](CNC(=O)c2sc(-c3ccc(F)cc3)nc2C)N2CCOCC2)cc1 18228052 GQZSFKKEJSSKSA-NRFANRHFSA-N 455.555 4.070 0 40 JIAB CCOc1ccccc1NC(=O)C[C@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19936041 XZYFNISGFOTGGC-HSZRJFAPSA-N 468.575 4.485 0 40 JIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)c(OC)c1 20101853 CTERVMPCFKCIRM-LJQANCHMSA-N 458.562 4.042 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 20111150 OXLMEGYNYRMWFQ-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20588758 SEZCMJMTWJUBSI-UHFFFAOYSA-N 490.506 4.384 0 40 JIAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(OC(F)F)cc1 21119858 UELVPEDZMRUANJ-UHFFFAOYSA-N 464.428 4.331 0 40 JIAB COc1cc(CNc2nnn[nH]2)cc(Br)c1OCc1ccc(Cl)cc1Cl 22111585 TXYBDMGLRKPSDY-UHFFFAOYSA-N 459.131 4.469 0 40 JIAB O=C(c1ccco1)N1CCN([C@H](c2ccccc2F)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852165 VFQKLQZSEZSNBX-LJQANCHMSA-N 493.520 4.036 0 40 JIAB C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN([C@@H](C)c2nc3ccccc3s2)CC1 22928818 KTIQVXHOTXDVNX-IYODZKESSA-N 452.668 4.448 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](c3ccc(C(C)C)cc3)C(C)C)CC2)c1C 22932193 QJGTUTWTOKHQEN-GDLZYMKVSA-N 478.681 4.496 0 40 JIAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2ccc(F)cc2)cc1 23119103 DSPILGGGXBQOIG-JOCHJYFZSA-N 481.501 4.190 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CN3CCN(Cc4nc5ccccc5s4)CC3)c2C)cc1 23249352 KBBUJTTYUYHING-UHFFFAOYSA-N 474.634 4.164 0 40 JIAB COc1ccc(OC)c(CN2CCN([C@H](C)C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1 23470704 KFHJTHJHSYMXTA-OAHLLOKOSA-N 452.382 4.155 0 40 JIAB O=C(CCc1nc2ccccc2o1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 24775847 PQIGGVUXPHZFLP-UHFFFAOYSA-N 493.541 4.361 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](C)c2cccc3ccccc23)cc1 24831760 DDFYKSLPDBXIII-SFHVURJKSA-N 452.576 4.321 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2ccccc2OC)cc1 26963608 BCCBWMUINGGIHO-UHFFFAOYSA-N 479.529 4.275 0 40 JIAB CCC(=O)N[C@@H](Oc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1)C(Cl)(Cl)Cl 27025746 HLZAPUSSWJFFPX-QMDZLVRISA-N 496.803 4.058 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 27749795 ZHCQVLVRZGUEJE-KNKQGSTJSA-N 462.399 4.498 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1ccncc1 28249942 JRXBIFPRPQVSAE-GIBNYFNHSA-N 471.557 4.016 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1 32127694 MZCZWXNQJYIIKT-UHFFFAOYSA-N 453.520 4.456 0 40 JIAB COc1cccc(CN(C(=O)CSc2nnc(C)c(C)c2C(N)=O)C23CC4CC(CC(C4)C2)C3)c1 32831824 BSZLROITXBPTMK-UHFFFAOYSA-N 494.661 4.291 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)c2cc1Cl 32869290 ZRAKVAWEEVESCW-UHFFFAOYSA-N 475.847 4.463 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1 33026170 COONNGDNKYRPLN-UHFFFAOYSA-N 487.990 4.450 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 33937251 QKQYIDIPHIKRSI-NFBKMPQASA-N 466.630 4.265 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 34262529 GVSIFKKHTIDISQ-NZJKTDFXSA-N 452.551 4.258 0 40 JIAB Cc1ccc(COc2c(I)cc(CO)cc2I)cc1 34772842 GKCRVHTWDQUZFQ-UHFFFAOYSA-N 480.083 4.276 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(OCCn3ccnc3)c2)cc1 40134882 NXKSUCWGTRRBSP-UHFFFAOYSA-N 476.558 4.040 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Oc4ccccc4)nc3)C2)s1 40146432 SNUUBHRCCQMZLB-KRWDZBQOSA-N 457.577 4.283 0 40 JIAB Cc1ccc(SCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 44791773 MPPIZDLOKDFBHC-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57494079 OCFOCKMCNAPJAP-UHFFFAOYSA-N 459.980 4.129 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2N)cc1 67336129 SHFULXOFTKNAHW-UHFFFAOYSA-N 450.608 4.474 0 40 JIAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)cc1 67673575 YBITWGCGXLSMFA-UHFFFAOYSA-N 487.940 4.103 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(N2CCC(C)CC2)nc1 72288346 YZNFVSORQQJBFF-UHFFFAOYSA-N 453.974 4.260 0 40 JIAB CCOC(=O)N(C)c1ccc(NC(=O)N(Cc2ccccc2)[C@H](C)CN2CCOCC2)cc1 78747770 XTUDLTSQJHMGMM-HXUWFJFHSA-N 454.571 4.034 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc3[nH]c(CCc4ccccc4)nc3c1)C=C2 95478542 CFWGDMRTWQTJTH-UHFFFAOYSA-N 496.567 4.359 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)C1 101888607 PCAIFBPKRUXSNQ-UZTOHYMASA-N 460.530 4.071 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222593091 ACTHKNWCEUJSOR-JOCHJYFZSA-N 483.996 4.048 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCCc2ccc(OC(C)C)cc2)S(C)(=O)=O)c1C 222683951 DJERGHNPCCBVJU-UHFFFAOYSA-N 460.640 4.386 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223238127 QPPFEPJURUQGII-QKKBWIMNSA-N 452.979 4.390 0 40 JIAB CCc1ccc(CC)c(CNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223487909 VVSOGEVKZDBVRO-UHFFFAOYSA-N 465.000 4.047 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223744991 PSPVDOHQLHLXNL-PKTZIBPZSA-N 479.558 4.054 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1OC 223977891 ORKARXZCKOPYAR-DEOSSOPVSA-N 460.574 4.240 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223995807 ZNUHVDAZLOTJMF-OAQYLSRUSA-N 482.602 4.445 0 40 JIAB Cc1ccc([C@@H]2SCCN2S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1 224137968 DKXZUZFPEHDXLZ-SFHVURJKSA-N 466.378 4.300 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225540906 AQZMEPVSSHYVGU-HSZRJFAPSA-N 450.966 4.413 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)Cc2ccccc2)cc1 226009469 PHAXKSWGARPRLX-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257301090 RWYIDWONPLYUJA-IWLVTHKOSA-N 451.519 4.173 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 260841583 AOQYVUZOINNBJF-QGZVFWFLSA-N 457.983 4.427 0 40 JIAB COc1cc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 408601671 BDQNGQOCRFLNCS-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB COc1cc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(OC)cc1Cl 408613246 VZQFKYMZJHRBEY-UHFFFAOYSA-N 467.758 4.069 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2cccc(Cl)c2C)cc1 408618544 KVETUYQCMUYAEI-UHFFFAOYSA-N 483.977 4.137 0 40 JIAB Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)Nc1ccccc1Sc1ccccc1 408636048 PIEUVZZFTJLHNI-UHFFFAOYSA-N 498.626 4.185 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@@H](C)c5ccccc5)C4)cc3C)C(=O)[C@H]2C1 408638470 CKTYLWDPGONVAO-ZXHYAQOVSA-N 486.568 4.356 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408648824 KHYJJMGVHBEUDD-SNRMKQJTSA-N 468.937 4.152 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408652343 CILBPSJBFICXNW-IBGZPJMESA-N 474.513 4.412 0 40 JIAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 408693020 BHWSLLIOMFEZAJ-UHFFFAOYSA-N 487.622 4.042 0 40 JIAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)O 408783804 NCSROGYBKTZZHA-OAIBDCNXSA-N 462.955 4.364 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409060766 XSOBOQKCQXZCJY-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c1 409123723 HSAKRMCSIGNTEQ-AWEZNQCLSA-N 488.411 4.108 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409168794 NQWWHASZEKTLBJ-NRFANRHFSA-N 451.596 4.464 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccccc1F 409249784 OQQXFDMDDUWSBW-LICLKQGHSA-N 463.303 4.479 0 40 JIAB COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1Br 409252144 QVCOGGLDIIVOTA-REZTVBANSA-N 495.326 4.280 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OC(C)=O 409372815 NSALBCPSEBLWBS-LSCVHKIXSA-N 478.885 4.088 0 40 JIAB COC(=O)C[C@H](c1cccc(OC(F)F)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524730788 XFOFESVOAYUOMW-OAQYLSRUSA-N 485.483 4.200 0 40 JIAB biogenic C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)Cc4coc5cc6c(cc45)CCC6)CC3)cc2NC1=O 589510448 BSHQCBZVTZJDHD-MRXNPFEDSA-N 472.541 4.305 0 40 JIAB CCc1ccc(-c2nc(CN3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)co2)cc1 601014397 JJSMFBBOTOLUSR-UHFFFAOYSA-N 458.606 4.465 0 40 JIAB CCn1cc(Cl)c(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)n1 643562299 IFJPXXGWROMDFM-GOSISDBHSA-N 473.017 4.089 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)C3Cc4ccccc4C3)CC2)C(=O)N1 643571349 HZHRWNKVXBHVFU-OAQYLSRUSA-N 460.618 4.320 0 40 JIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1cc(C(F)(F)F)cn1)CCOCCO2 643572667 MGBVEYRUEGBFIH-UHFFFAOYSA-N 473.495 4.239 0 40 JIAB COc1ccccc1OCC(=O)N1CCOCCOc2ccc(C)cc2Cc2cccc(c2)C1 643572686 NLCYYRRMEGJEMW-UHFFFAOYSA-N 461.558 4.411 0 40 JIAB COc1ccccc1C(=O)N1CCCN(Cc2ccccn2)CCCN(C(C)=O)c2ccccc2C1 643581589 WQQPROFPEQCSDU-UHFFFAOYSA-N 486.616 4.382 0 40 JIAB O=C(NCc1cccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643583751 KCJXHWVFWPNYKU-UHFFFAOYSA-N 486.616 4.477 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(I)c2)c(C(=O)OCC)c1C 712893 UPDMWOFQAQXFSQ-UHFFFAOYSA-N 487.315 4.267 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 914809 IMJIIQCEVYMAAG-UHFFFAOYSA-N 482.602 4.455 0 40 JIAB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@H]5C4)c(Cl)c3N2)cc1 999529 QJNWUPKMMKZQKJ-ULQDDVLXSA-N 467.923 4.425 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1290243 ZZLJXGKFKQYXPV-UUOWRZLLSA-N 470.525 4.027 0 40 JIAB CCc1c(C)sc(N[C@](NC(=O)c2ccc(Cl)cc2)(C(=O)OC)C(F)(F)F)c1C(=O)OC 2050165 SKPUIXQXNLKBLH-LJQANCHMSA-N 492.903 4.332 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N(CC)CC)c4ccccc34)NC2=S)cc1 2144313 PQJCOJBUQYXUOP-JCMHNJIXSA-N 476.602 4.171 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)NCc1ccccc1 2615881 KEBHIHHFPUALLB-UHFFFAOYSA-N 461.612 4.404 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1nn(-c2ccccc2)c(=O)c2ccccc12 2726386 FXZFLRPIKMVFRF-UHFFFAOYSA-N 494.473 4.493 0 40 JIAB CCn1nc(C(=O)O[C@H](C(=O)Nc2cc(C)ccc2OC)c2ccccc2)c2ccccc2c1=O 3352926 MOHUOSATXUQYSS-DEOSSOPVSA-N 471.513 4.270 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)[nH]n2)cc1C 8574733 QXSNISBBRWMNPA-UHFFFAOYSA-N 476.558 4.477 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1 8733752 LKYIKOHMKJEUEF-UHFFFAOYSA-N 481.965 4.389 0 40 JIAB C[C@H](Oc1ccc(Br)cc1Br)C(=O)c1ccc(NS(C)(=O)=O)cc1 8746768 JSJWNJWAMWVTIW-JTQLQIEISA-N 477.174 4.233 0 40 JIAB COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCCOc1cccc(C)c1 8817239 VYVIZFFBZWWKBG-LFVJCYFKSA-N 458.539 4.232 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(C)c2)cc1 8994817 DMUSKRHGQYYPHS-HHHXNRCGSA-N 488.588 4.416 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 9042866 AHZGRDDWOUVJIH-RLFYNMQTSA-N 461.948 4.288 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccncc4)o3)n2)cc1OC 9095739 NGKXYKLZSMVILP-UHFFFAOYSA-N 455.521 4.003 0 40 JIAB CNc1nnc(SCc2nc3sc(C(=O)Nc4ccc(C)cc4C)c(C)c3c(=O)[nH]2)s1 9416657 HQRDORVQEOBMPX-UHFFFAOYSA-N 472.621 4.348 0 40 JIAB CCCCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)nc2ccccc2c1=O 9468482 PLMAZQFYFQUGCK-UHFFFAOYSA-N 499.662 4.109 0 40 JIAB CC(C)[C@@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3)C(=O)NC(N)=O 9506833 HRYNLAJGOGPTEE-KPZWWZAWSA-N 488.610 4.023 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)s2)c1 9562313 JMQCRTYBIUIYCR-UHFFFAOYSA-N 487.024 4.426 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(Cc4ccccc4)n3C)[C@H](c3ccco3)C2)cc1 9604344 MWPYQRWRYXPYDK-QFIPXVFZSA-N 487.585 4.478 0 40 JIAB CCNC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)(C)C)ccc3C)CC2)c1 9670176 ASLORODBBFKBMS-UHFFFAOYSA-N 485.650 4.082 0 40 JIAB COc1ccc([C@@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c(OC)c1 9728469 UKETWXGHPRUDEM-SFHVURJKSA-N 451.914 4.121 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CC1)Nc1ccc(N2CCCC2=O)cc1 9749061 QFWYJPCDZZUMNB-UHFFFAOYSA-N 451.527 4.277 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3ccc(S(=O)(=O)N4CCCC4)cn3)n2)cc1 9768086 ZYWBDCZEVZUUBM-UHFFFAOYSA-N 474.633 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1 9856845 KLCYLBKKSBMYHZ-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccc(C)c(F)c1)S(=O)(=O)/C=C/c1ccccc1 10849189 YXBUGFMRDJUVPU-CCEZHUSRSA-N 468.550 4.266 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1OCC 11806964 BAQRXFYSYOYYFA-DHZHZOJOSA-N 493.503 4.009 0 40 JIAB COC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc(C(C)=O)c1C 12372276 QFUPODQMKKKRNK-LJQANCHMSA-N 456.545 4.158 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc2c(C)cc3cc(C)c(C)cc3n12)c1ccccc1 12470044 KLESNSHRVHUDBD-UHFFFAOYSA-N 462.575 4.496 0 40 JIAB CC[C@@H](C)c1ccccc1N1C[C@@H](C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1=O 12529629 OKSBIUOZOXYDHW-NSLJRULTSA-N 466.622 4.429 0 40 JIAB CCc1ccc(/C=C(\Cl)c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3n2CC)cc1 12551892 HUCQOZMVZZAPFY-HKWRFOASSA-N 459.999 4.376 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)[C@@H]1CC(=O)N(c3ccccc3OC)C1)CC2 12686329 AEWZRRGMGGCOEG-PIKZIKFNSA-N 486.568 4.240 0 40 JIAB COc1cccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3cccs3)cc2OC)c1 12710708 JZUJCEYKASWUMF-UHFFFAOYSA-N 483.546 4.384 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2ccccc2)c2ccc(C)c(C)c2)cc1 12813534 GFNNWWKVOVSMDG-SANMLTNESA-N 464.587 4.080 0 40 JIAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 12863435 HEJPSCFIQWHLHD-NRFANRHFSA-N 498.558 4.267 0 40 JIAB CCOc1cc2c(cc1CSCCC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)O[C@H](C)C2 12892751 UWAJQTIUTYQSAY-QGZVFWFLSA-N 481.618 4.469 0 40 JIAB Cc1cc(C)cc(N(C(=O)CCC(=O)Nc2ccccn2)[C@@H](C(=O)NC(C)C)c2ccc(O)cc2)c1 13151160 SJFPPTIZDLUNDY-HHHXNRCGSA-N 488.588 4.422 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495490 XLDXGMDWWJWLPC-XZOQPEGZSA-N 464.614 4.379 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13498651 RQTCLMFCGAHDCE-ZCYQVOJMSA-N 494.640 4.234 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCc3cccc(C)c3)cc2)cc1OC 13612746 PPMIHGVJMGYGKC-UHFFFAOYSA-N 482.602 4.200 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc(-c3nnc(S)n3-c3ccc(Cl)cc3)cc2)cc1 13992123 KLFAYJBFRULAQT-UHFFFAOYSA-N 487.006 4.364 0 40 JIAB O=C(NCc1ccc(N2CCOCC2)nc1)c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1 14801207 UYMFNPKCZATGIJ-UHFFFAOYSA-N 487.991 4.413 0 40 JIAB COc1ccc(C)cc1NC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 17026413 NZNDTVRPPIGTSD-LJQANCHMSA-N 490.585 4.336 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@H](C)c2cccc(Br)c2)cc1 20024493 VTNUAHJFELYNJZ-MRXNPFEDSA-N 467.429 4.290 0 40 JIAB CCOC(=O)c1c(CN2CCN(C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 20057952 VKTVJUUGIQBIRW-UHFFFAOYSA-N 486.410 4.082 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 20105570 ITKHPWLZCPTWBY-IIBYNOLFSA-N 453.004 4.407 0 40 JIAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2C)c2ccccc23)c1 20573898 SMQMMFHXIZLDIC-SANMLTNESA-N 457.555 4.222 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cccc(C)c2n1 21156819 GCXAYIFVULHYEL-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB CCCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nnc1-c1cccc(C)c1 21234137 WIBXFOVDBANGCS-UHFFFAOYSA-N 469.592 4.349 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)NCCSc2ncc(C(F)(F)F)cc2Cl)c1 22088881 VPUCNODQKJGIBX-UHFFFAOYSA-N 473.325 4.333 0 40 JIAB COc1ccc(C)cc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253541 AFCJTEGFSVKDBZ-UHFFFAOYSA-N 484.574 4.239 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)N2CCN(Cc3ccccc3)CC2)sc2c1CC[C@H](C)C2 22920704 MIKSVMKRCAABTA-OALUTQOASA-N 469.651 4.194 0 40 JIAB Clc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccncc3)CC2)cc1 22928533 PGYSVLJDLKNICA-QHCPKHFHSA-N 452.006 4.134 0 40 JIAB C[C@@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 23908351 SHXKIIYMOLQAQU-HXUWFJFHSA-N 461.635 4.029 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 23968538 JIESAOBYPVLUEQ-FCHUYYIVSA-N 452.601 4.058 0 40 JIAB COC(=O)c1c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)sc2c1CCCC2 26115174 DHZJBWQYMJMRAG-UHFFFAOYSA-N 494.660 4.172 0 40 JIAB CCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 27749215 SANHGKVKYQCWNZ-VWLOTQADSA-N 465.550 4.206 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCC[C@@H]2c2nnc3ccccn23)C1 29077092 RIAFJTZVZYIDLJ-NFBKMPQASA-N 453.546 4.098 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1OC 30758437 MOSQBIJEFPRAND-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB CC(=O)N1CCC(C(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3ccccc3)C[C@H]2C(C)C)CC1 30880109 YPRQTFPHQKZVPT-QKDODKLFSA-N 481.681 4.264 0 40 JIAB biogenic,in-vitro Cc1cc2nn(CN3CCN(C(=O)c4cccc(OC(F)F)c4)CC3)c(=S)n2c2ccccc12 32753068 LWAGGJIMBKMTQR-UHFFFAOYSA-N 483.544 4.344 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 33612530 CNWSMCUOMUHUNS-CPNJWEJPSA-N 459.955 4.055 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1 34834380 MMBZXWKTRLWTDZ-JCMHNJIXSA-N 493.585 4.061 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(C)cc2)sc2c1CC[C@@H](C)C2 34896582 YSWMXOVTOLYOOS-SJORKVTESA-N 471.623 4.256 0 40 JIAB CCc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4OC)nc23)cc1 35424874 HQVVWQVVDDXTAV-UHFFFAOYSA-N 469.501 4.046 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 35843195 CTUWSDIXYZNAQM-UHFFFAOYSA-N 484.984 4.157 0 40 JIAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)C1(c2ccccc2)CCOCC1 38678244 UORFWLFTTJELSI-UHFFFAOYSA-N 476.598 4.121 0 40 JIAB Cc1ccc(NC(=O)c2nc(N3CCCCC3)ncc2Cl)cc1I 40140657 SDUNEXQEPOEVEQ-UHFFFAOYSA-N 456.715 4.286 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 40160431 DGILXRYPIVVUPC-FQEVSTJZSA-N 499.614 4.109 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40283142 AOVSZTMCTTVZAV-UXHICEINSA-N 466.563 4.228 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 44880857 QGLSCQJDKQPJLT-UHFFFAOYSA-N 463.559 4.171 0 40 JIAB O=c1c(Cl)c(N2CCN(Cc3csc(-c4ccsc4)n3)CC2)cnn1-c1ccccc1 57290039 BINCWGZBHKXEPW-UHFFFAOYSA-N 470.023 4.393 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1OCC 57415830 LUOVGNCLYAVOPG-RUZDIDTESA-N 461.562 4.046 0 40 JIAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1 67237271 OMZDBVOSLHVWIO-KRWDZBQOSA-N 462.575 4.309 0 40 JIAB O=c1occ(CN2CCCCC2)c(O)c1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 79490314 BASGVRCLKNQFRZ-UHFFFAOYSA-N 473.617 4.239 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 222541381 PVXDUIOKJOUTEA-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB C[C@H](NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc2c(c1)OCCO2 222687901 LUPPYIYHAZIAIM-KRWDZBQOSA-N 484.549 4.054 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)c1 223329875 GRAGZMNOIZJDGT-NMNUPHIUSA-N 463.559 4.280 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1 223401283 WQEAIKYYWPKVGN-LEYFIJQKSA-N 466.559 4.030 0 40 JIAB COCc1cccc(NC(=O)CN(c2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 223485638 ZEHCFCYJUFYULZ-UHFFFAOYSA-N 489.391 4.430 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl 224951960 QEZVTZCIKTUZDW-YADHBBJMSA-N 479.997 4.242 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 225205786 WRYZIQMMKZVKNO-LOSJGSFVSA-N 484.585 4.029 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCC2)n1 226006134 BSVBRYFQMKMKPI-HXUWFJFHSA-N 479.698 4.411 0 40 JIAB CCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1 245241632 LPGCJXAIUCSBOW-GSTLAZBSSA-N 486.568 4.403 0 40 JIAB COc1cc([C@@H]2OCC[C@]3(NC(C)=O)[C@H]4C[C@@H](C[C@@H]23)C(C)(C)N[C@@H]4C)ccc1OC(F)F 257246737 IVOXWRQKWXCJCH-WJRVLETKSA-N 452.542 4.046 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 257275069 NNTURBVUCJBLBD-YKSBVNFPSA-N 450.926 4.035 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cc1 257318025 VMESSHOPYMORMG-HSZRJFAPSA-N 465.015 4.018 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC[C@H](C)C3)n2)cc1 260718155 ROKYILQLQVZUFJ-KRWDZBQOSA-N 465.652 4.449 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccccc1 408556574 DMUIHYHFIIQLPI-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB COc1cc(NC(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)c(OC)cc1Cl 408597885 WDZNKHDECJHFED-UHFFFAOYSA-N 454.976 4.005 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 408614208 ZSXMGPCZEAJVQC-OAHLLOKOSA-N 466.987 4.366 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)c1C 408614583 DXTZESCGSLPZID-HXUWFJFHSA-N 459.521 4.364 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CCCCCCC3)C2)cc1Cl 408618327 FJUMMMDFHGSUIF-QGZVFWFLSA-N 457.036 4.369 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 408653781 FTYUNXXPXXQPJH-OAQYLSRUSA-N 480.561 4.185 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408659654 MLKBEZWKDAITBU-CQSZACIVSA-N 479.758 4.200 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 408668479 UVYRDMRLQLXYRT-SFHVURJKSA-N 463.317 4.186 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2ccc(N3C(=O)c4nc5ccccc5nc4C3=O)cc2)C1 408976334 QQDQSLFTLPQCJP-XRHLQHRESA-N 454.530 4.471 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)c2ccccc2)cc1 409123217 AOELHFCBCTYESW-UHFFFAOYSA-N 479.602 4.215 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)cc(Cl)c3)CC2=O)cc1 409152761 BRMKMQPQGDEHSW-CQSZACIVSA-N 465.333 4.317 0 40 JIAB COc1ccc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)O2)cc1 409187735 AZQXDBWCRMXFTN-PXNMLYILSA-N 495.123 4.490 0 40 JIAB Cc1ccc(CN(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 409309074 AZKTVQQFDWTVBO-UHFFFAOYSA-N 467.429 4.111 0 40 JIAB O=C(Nc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 409372654 ZRIBGYBLHCXXGB-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB Cn1cc(C(=O)N2Cc3ccccc3NCc3ccccc3OC[C@@H]2Cc2ccccc2)nn1 643581928 GELGNFSNMYBWLU-QHCPKHFHSA-N 453.546 4.073 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)o1 901717 WDCHFTIKUNCZLT-VWLOTQADSA-N 475.524 4.305 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)cc1OC 2103559 HSIIMOPXCLEGKM-NEKDWFFYSA-N 499.542 4.209 0 40 JIAB biogenic CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccco3)CC(=O)N21 2111240 MMLZCFZOEPXQOE-NVQXNPDNSA-N 455.514 4.045 0 40 JIAB biogenic CCOC(=O)COc1cc(NS(=O)(=O)c2ccc(C)cc2)c2nc(CC(C)C)ccc2c1 2528498 POSCMZAFMIECJQ-UHFFFAOYSA-N 456.564 4.484 0 40 JIAB in-vitro O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 2699237 QXMZRGMWHFTFGL-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)sc2c1CCCC2 3319747 SUYSPMIJJYCTJG-UHFFFAOYSA-N 492.026 4.160 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1Cl 6297262 SKWWDLWPLABHPL-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB CCc1ccc(N(CC(=O)NCCC(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 6821924 MYYXSQQDEYVVHD-UHFFFAOYSA-N 499.681 4.159 0 40 JIAB COc1ccc2nc(NC(=S)NC(=O)c3cccc(I)c3)sc2c1 8721656 GYNRCXPQJHCESR-UHFFFAOYSA-N 469.329 4.036 0 40 JIAB O=C(COc1ccccc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 9130443 REAZXIZFJFSULU-LJQANCHMSA-N 459.951 4.195 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 9194619 UZMHPAUZUNCDJJ-UHFFFAOYSA-N 465.575 4.480 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(OCc2cn3ccccc3n2)cc1 9378224 UJTKFVRXIAOKLY-UHFFFAOYSA-N 490.585 4.340 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccco3)C2)cc1 9386454 PXPDPTHFCFGIDL-RBBKRZOGSA-N 474.542 4.466 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)cc1 9405297 VZXYWRYUQVUVAH-UHFFFAOYSA-N 465.966 4.181 0 40 JIAB O=C(OCc1nnc(-c2cc3c(s2)CCCC3)o1)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 9730411 FWHVTPVVZINXDD-BXKMTCNYSA-N 499.589 4.450 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9783652 LXAXWTCMCPCRNT-UHFFFAOYSA-N 481.555 4.098 0 40 JIAB C[C@H](NC(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1)c1ccc2c(c1)CCCC2 9882659 PHQWEDMKYZPGAH-FQEVSTJZSA-N 491.661 4.011 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9950206 OAOZIYWQYCBUOL-UHFFFAOYSA-N 492.557 4.133 0 40 JIAB O=C(Cn1nc(-c2cccc(Br)c2)ccc1=O)Nc1cccc(C(F)(F)F)c1 10131710 QONNGYAGWRFNQZ-UHFFFAOYSA-N 452.230 4.330 0 40 JIAB COc1ccccc1N1CCN(CC(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@H]42)CC1 12462603 GMBVFZFURTVBMD-RUZDIDTESA-N 458.606 4.000 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1CCC1=CCCCC1 12568766 MLHVXFAVWYKESM-HHHXNRCGSA-N 477.561 4.374 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)NC[C@H](C)c1ccccc1 12593111 XYWBJUYDHPDYLC-PMACEKPBSA-N 497.624 4.493 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)c1C 12746840 CVECIWQJRINTPS-UHFFFAOYSA-N 465.575 4.090 0 40 JIAB CCc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4ccccc4F)n3N)n2)cc1 12791490 INHWQSCOLLGJPP-UHFFFAOYSA-N 468.583 4.139 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)N(C)Cc2c(Cl)nc3sccn23)[C@@H]1c1ccc(OC)cc1 12791553 XQWWBEAVMXNODR-PXNSSMCTSA-N 475.014 4.406 0 40 JIAB COc1cccc(-n2c(SCC(=O)N(C)Cc3ccco3)nc3sc4c(c3c2=O)CCC4)c1 12816263 TYGKVVORRCMMIG-UHFFFAOYSA-N 481.599 4.288 0 40 JIAB CN(Cc1c(F)cccc1Cl)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 12876127 IOTSWTZIIJESBR-AWEZNQCLSA-N 495.823 4.115 0 40 JIAB Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1 12896731 KJYKWEOODAHGSJ-UHFFFAOYSA-N 464.587 4.171 0 40 JIAB CC(C)[C@H](C(=O)O)n1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1 12907177 NEQFUNTUHOTIQX-RDTXWAMCSA-N 456.593 4.358 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)OCCO2 12993503 PJVLRIGTOGXEBD-CQSZACIVSA-N 499.416 4.043 0 40 JIAB CC(=O)N(c1nc(/C=C(/NC(=O)c2ccc(C)cc2)C(=O)O)cs1)c1ccc(F)cc1F 13006000 UXWMRNQBOZVSJS-VCHYOVAHSA-N 457.458 4.270 0 40 JIAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccc(C)cc2)N(C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 13058685 XNKGFLZXLXPLSX-AICRDVKUSA-N 479.573 4.355 0 40 JIAB COc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N2CCCC2)cc1 13114785 QCLNNICOVNZNOD-FQEVSTJZSA-N 494.642 4.148 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3OC)c2)cc1 13145804 RWIKIOVSRAYAAQ-UHFFFAOYSA-N 468.575 4.157 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501795 AIRSTPORSSNMJT-NRFANRHFSA-N 486.569 4.279 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506707 JPMBTVKCTJWTKL-XMMPIXPASA-N 463.534 4.053 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 13511803 SEVBLPAIGPJGCI-QFIPXVFZSA-N 476.577 4.126 0 40 JIAB COc1ccc(C(=O)CSc2nnc(-c3ccoc3)c(-c3ccoc3)n2)cc1NC(C)=O 13570054 OICLAGDVYLFQRD-UHFFFAOYSA-N 450.476 4.334 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712745 ALTSRGBVUICCBV-HXUWFJFHSA-N 466.003 4.005 0 40 JIAB CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2nc(-c3ccc(Cc4ccccc4)cc3)cs2)C1 13790310 VJXGGNDJORVCEA-HXUWFJFHSA-N 455.605 4.011 0 40 JIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)COc4ccc(Cl)cc4)s3)CC2=O)cc1 13944434 HFNHRIZJOSQLPI-HNNXBMFYSA-N 456.955 4.292 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3SCc3ccccc3)C2=O)cc1 14067959 JZKFJRRDSOIBGH-SANMLTNESA-N 475.570 4.393 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccc(N3CCOCC3)cc2)S(=O)(=O)c2ccccc2)cc1 14871008 DKTVXPDCZYZZGP-UHFFFAOYSA-N 493.629 4.481 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCn3cccc3[C@H]2C)sc(C(=O)Nc2ccccc2)c1C 15417349 PLGLGBZXJPZXIT-QGZVFWFLSA-N 480.590 4.302 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 16042626 ZMWIDXDOAPKXDY-SQHAQQRYSA-N 451.526 4.062 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)c(C)c4)ccc32)cc1 17011190 BCIXZNLQWFKHMC-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135722 KALNRFXJFGAJHI-UHFFFAOYSA-N 475.459 4.163 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccccc1 19937959 FGKIZISFEOFOAU-IBGZPJMESA-N 498.601 4.175 0 40 JIAB O=C(NCc1cccnc1)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)O)sc2c1CCCCC2 20479368 NUZUQBQXNZGNAY-ACZWYYKOSA-N 467.591 4.027 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 20481571 RWOJEGVNYSPZLQ-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c1 20573873 OEYJYIPCAOVNAH-AREMUKBSSA-N 457.555 4.222 0 40 JIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(C)c12 20759326 PVPWFCSEBUFLFJ-UHFFFAOYSA-N 479.621 4.073 0 40 JIAB biogenic CCN(CC(=O)Nc1cc(Cl)ccc1-n1cncn1)Cc1ccc(Br)s1 20814944 AJHBFSUCIGFLAZ-UHFFFAOYSA-N 454.781 4.205 0 40 JIAB Cc1ccc(CNC(=O)CSc2nccnc2N2CCN(c3cccc(C)c3C)CC2)cc1 21657103 ANBRLSYSHADEHU-UHFFFAOYSA-N 461.635 4.137 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1)c1ccc(Cl)cc1 22008507 FFKORWBOFZDPKJ-JOCHJYFZSA-N 467.356 4.456 0 40 JIAB CCOc1cc(CNCCCSc2nnnn2C)cc(Cl)c1OCc1ccccc1F 22109307 MLOXLLOLNCQKST-UHFFFAOYSA-N 465.982 4.252 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)c1 22229919 IZUVVTCZTIFUEP-XMMPIXPASA-N 480.586 4.374 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231371 JVLKAGVQZOWVQO-NRFANRHFSA-N 466.603 4.169 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2ccccc2Cl)N2CCN(c3ccccc3F)CC2)c1=O 22697636 VTYWJSJEHPUKHP-VWLOTQADSA-N 485.987 4.213 0 40 JIAB CNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2cccc(Cl)c2)no1 23125393 CSXAFFROUPGLCR-UHFFFAOYSA-N 465.945 4.441 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 23983980 UWVNVRDKIURNIP-MHZLTWQESA-N 481.600 4.105 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCNC(=O)c1ccccc1)CC2 24445325 MFDIMWMCGWNRRD-DEOSSOPVSA-N 450.560 4.060 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(c5nnc6ccccn56)CC4)cc3C2=O)c1 28734696 QOZBSUHOULHQEW-UHFFFAOYSA-N 479.540 4.167 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1 32127541 YYXIYINEPIXYQN-UHFFFAOYSA-N 490.629 4.280 0 40 JIAB CC(=O)c1cc(F)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(Cl)cc2)ncc1Cl 32624107 NVHUAEYMLLZCRE-UHFFFAOYSA-N 483.304 4.318 0 40 JIAB CCOc1ccc(NC(=O)c2cc(Cl)nc3ccccc23)cc1S(=O)(=O)N1CCCC1 32666228 LMVCPSVKKPUNFN-UHFFFAOYSA-N 459.955 4.324 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)cs1 32753315 DTMPFVAOHCIUIC-LFIBNONCSA-N 496.658 4.254 0 40 JIAB COc1cccc(-c2nc3n(n2)[C@@H](c2ccccc2F)C(C(=O)Nc2cccnc2)=C(C)N3)c1 32912767 JFOYAJTZABFZGR-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB Nc1c(C(=O)NCc2ccccc2Cl)nsc1C(=O)NCc1ccccc1C(F)(F)F 33171890 JSXLWPGCGPAQFO-UHFFFAOYSA-N 468.888 4.258 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(F)c1)C(c1ccc(OC)cc1)=N2 35372766 MCXLJVGSHGVLLK-UHFFFAOYSA-N 454.571 4.219 0 40 JIAB COC(=O)c1ccc(Cl)cc1NC(=O)Cn1c(-c2cccc(Cl)c2)nc(C)c(C)c1=O 57528299 NYMLVSWEFKGUAU-UHFFFAOYSA-N 460.317 4.259 0 40 JIAB O=C(CCn1ncc(=O)c2ccccc21)N[C@@H](c1ccccc1)c1ccc(Br)cc1 65564963 KDOQKMQCNMACMC-DEOSSOPVSA-N 462.347 4.455 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)Cn2c(-c3ccc(F)cc3)c(C)sc2=O)CC1 65575203 JZWIYAUODTWGRE-UHFFFAOYSA-N 489.016 4.458 0 40 JIAB COc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c(OC)c1 67260973 ZTSFHMBSFFVIIJ-UHFFFAOYSA-N 474.561 4.010 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccc(C)c2)cc1 79112491 OFORQGWMJJUZRO-DEOSSOPVSA-N 483.615 4.215 0 40 JIAB O=c1[nH]c2ccccc2nc1-c1ccc(Br)cc1NS(=O)(=O)c1ccccc1 95946136 KXPYJRHJXDQKCJ-UHFFFAOYSA-N 456.321 4.153 0 40 JIAB O=C(C[C@H](c1ccccc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12)N1CCOCC1 96114169 HKINTJMYLSJRRE-HXUWFJFHSA-N 471.509 4.252 0 40 JIAB biogenic COc1ccc(NC(=O)[C@@H]2[C@@H](C)Sc3[nH]c(=O)sc3[C@H]2c2ccc(OC)c(OC)c2)cc1 96318971 FFOJWHCUQVGGMY-DPMMWBKBSA-N 472.588 4.343 0 40 JIAB CC(C)N1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@@H]2c2cccs2)C1=O 96450309 KIOVFKOJEDQGOG-VPAWBIJRSA-N 496.614 4.132 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086824 WLTHKASRLBTGQR-ZAUVCPJUSA-N 468.597 4.414 0 40 JIAB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@H](c1ccccc1)c1c[nH]c2ccccc12 105726293 NHGXTNQALDIVRX-QPPBQGQZSA-N 453.608 4.010 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC(N)=O 106716978 VQBQFFPPXAYMFQ-NVMNQCDNSA-N 481.357 4.493 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc2ccccc2c1Br 222859290 YREKTPXCLRTZQE-INIZCTEOSA-N 485.378 4.153 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223389828 MZQDIJXXRSKULX-IBGZPJMESA-N 452.576 4.330 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(F)c(F)c1 224975003 AWYURAXRWPRAFF-UHFFFAOYSA-N 451.539 4.140 0 40 JIAB CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@@H]21)N1Cc2ccccc2C1=O 257198497 AQAZCFGOAGWBNN-HEMJVKPTSA-N 461.650 4.479 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)c1 257204533 AVBKRWMHBVTZNX-MHZLTWQESA-N 472.545 4.113 0 40 JIAB COc1ccc(C2(C(=O)N3CCC4(CC3)C[C@@H](Oc3ccccc3F)CO4)CCOCC2)cc1 257212852 CFFJZNPVBAVVJR-JOCHJYFZSA-N 469.553 4.112 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)c1 408557245 FXXDJJYOHKFANJ-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OCC)C2CCCCC2)cc1 408637059 WTPDRGFEOIYBLA-UHFFFAOYSA-N 460.596 4.446 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408642886 FJZOKUBYHYBJFR-PNKFLCTNSA-N 483.351 4.429 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(F)cc1 408643195 FTSQGDDYQZEFKG-IRXDYDNUSA-N 475.303 4.324 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@H]12 408665866 QSFIGYBQQOTWEB-GDYWIIFWSA-N 480.520 4.337 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 408674713 BMGQNKWAZOSKML-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408695223 OHCBCRAUPCMBCO-HSZRJFAPSA-N 462.546 4.472 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 409029002 WTNONONWZOMBME-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409074521 VAVVXCRGFVZCFF-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB O=C(NC[C@H](O)CN1CCc2ccccc2C1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 501552331 PTYNLEYJWVUKAW-AEACUUAWSA-N 467.613 4.002 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C)c1nc2ccccc2[nH]1 575443013 MNJMSLUEKDZHNU-IIBYNOLFSA-N 461.566 4.368 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccs2)C[C@@H]3c2ccccc2)c1 585107515 YRRVXJMCROODBE-SHQCIBLASA-N 460.599 4.402 0 40 JIAB CCOc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(Cl)c3)n2)cc1 797090 GZASRRXAJVWUNR-UHFFFAOYSA-N 476.924 4.283 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1 885220 QVSIXDVQXVEKED-HXUWFJFHSA-N 479.602 4.255 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)OCc3ccccc3)n2Cc2ccco2)n1 907008 RJBZJQMXUPROPC-UHFFFAOYSA-N 481.603 4.454 0 40 JIAB COC(=O)c1cc(NC(=O)c2cc(Br)ccc2Br)cc(C(=O)OC)c1 1017170 OMZKHZNTOMWKFB-UHFFFAOYSA-N 471.101 4.037 0 40 JIAB CCCCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)[C@H](C)CC)cc1 2133090 DDUCALYSAOIHKI-QSAXNBNMSA-N 478.637 4.373 0 40 JIAB biogenic CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2C)c1 2146202 DUHNIPUZCGOUAJ-UHFFFAOYSA-N 454.552 4.000 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@](C)(CC)OC3 2262223 JPYRGGKCVXFPJV-HSZRJFAPSA-N 458.605 4.403 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 2279556 SWTRLLRDWRXCSC-WLJFKGHSSA-N 466.990 4.185 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1)c1ccc(F)cc1F 2740895 XVJHZXSPMZMWAO-UHFFFAOYSA-N 460.893 4.200 0 40 JIAB CC(C)N(C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccccc1 3357330 XWGZDNCJASHYNJ-UHFFFAOYSA-N 492.597 4.427 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1OCCOC)S(=O)(=O)c1cccc(Cl)c1 3392417 IEMCSSPZXXHBBQ-UHFFFAOYSA-N 494.919 4.033 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)Cc3coc4cc(OC)ccc34)cc(=O)oc2c1 3412974 HLGBOPULIJRSPH-UHFFFAOYSA-N 451.431 4.402 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)cc2c1 6197770 LTNRCSMOBUSEFR-HXUWFJFHSA-N 494.535 4.479 0 40 JIAB C[C@@H](NC(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1)c1ccc2c(c1)CCCC2 8855991 ABVWSMOUJZKLRR-MRXNPFEDSA-N 459.575 4.369 0 40 JIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccccc2I)c1 8895849 IAQNYOJSUITMJR-UHFFFAOYSA-N 487.750 4.420 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 9096842 RVFIEPKNHVUJKU-UHFFFAOYSA-N 460.559 4.350 0 40 JIAB CCN(CC)C(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 9238747 QTVHIFGFOAJBHY-RTBURBONSA-N 457.987 4.235 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)Nc1nc2ccccc2s1 9302452 HOGFEIZQFCFIHQ-UHFFFAOYSA-N 487.010 4.473 0 40 JIAB CCN(CC)c1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Cl)C(C)C)cc1 9379208 WMDLUFOJMOTZLT-QFIPXVFZSA-N 459.974 4.123 0 40 JIAB COc1cc(NC(=O)CCCCCn2c(=S)[nH]c3ccccc3c2=O)cc(OC)c1OC 9434294 RGCOMKOILMLJLS-UHFFFAOYSA-N 457.552 4.284 0 40 JIAB O=C(/C=C/c1nnc2c3ccccc3cnn12)OCc1nnc(-c2cc3c(s2)CCCC3)o1 9464660 PEKPUVXXKIEQDR-MDZDMXLPSA-N 458.503 4.024 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1cccc2ccccc12 9489303 XOLRCMRFMHDHRC-KDSDTBODSA-N 498.604 4.350 0 40 JIAB COc1ccc(Cl)cc1-n1c(S[C@@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@H](C)C3 9507396 IBWZSMSTGAREJW-QWRGUYRKSA-N 464.012 4.200 0 40 JIAB CCCCOc1ccc(C(=O)NOCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC 9539892 GCBDKRARTGCTFU-UHFFFAOYSA-N 456.417 4.073 0 40 JIAB COc1cc(Cn2cc(CC(=O)NCc3ccc4c(c3)OCO4)c3ccccc32)cc(OC)c1 9581699 NLKKCIMFHHIUKV-UHFFFAOYSA-N 458.514 4.294 0 40 JIAB CC[C@@H](C)c1ccccc1N1C[C@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O 9595286 OGKXTLUNCQQNFI-IAGOWNOFSA-N 480.996 4.492 0 40 JIAB Cc1nc(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)c1Cc1ccc(Br)cc1 9668932 QTWBDOQUYKMZHY-UHFFFAOYSA-N 473.802 4.412 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)Nc1ccc(F)c(F)c1 9750735 BKTYQPUDCDWVDZ-CQSZACIVSA-N 471.485 4.331 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c(C)c1 9796850 ZLRLETKVHSFONY-NRFANRHFSA-N 453.568 4.478 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)N(C2CCCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 9835973 FMTVKRKDEVPITK-JOCHJYFZSA-N 483.634 4.008 0 40 JIAB CCc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OCC(=O)c2ccccc2)cc1 9892224 LXZYICYECGVWMO-RUZDIDTESA-N 454.526 4.498 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 10367671 WVLKDGLXQQYDCE-UHFFFAOYSA-N 452.576 4.242 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)cc1 10996217 GUEYHLHRLPNKFQ-IBGZPJMESA-N 470.635 4.281 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cs1 11432846 JTFALVPSOVOVCF-UHFFFAOYSA-N 499.614 4.278 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2ccccc2)C2=NCCCN12)Nc1ccc(Cl)cc1 12321602 WOWOLKMFWURFLB-UHFFFAOYSA-N 450.955 4.351 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 12447278 KCMNKDJEVZSQSP-UHFFFAOYSA-N 465.553 4.456 0 40 JIAB biogenic,in-vitro CCc1c(C)nc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)[nH]c1=O 12464446 WZVONHYMBUOQSK-GOSISDBHSA-N 456.568 4.311 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1 12483947 HVZDBHSMGLETDN-NRFANRHFSA-N 453.564 4.150 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)c1C 12551600 UBCUEHLBZQZFBM-UHFFFAOYSA-N 478.574 4.033 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 12598979 UESIHKKUNUAURT-GOSISDBHSA-N 489.498 4.218 0 40 JIAB COC(=O)CCCCCNC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1 12604847 JEZDQVUYPPVZSV-UHFFFAOYSA-N 497.411 4.022 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 12631179 RLQVWQLGAPPXHJ-QJOMJCCJSA-N 495.601 4.377 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)Nc2ccccc2)cc1 12710992 MTTWPWWUZFNQKA-UHFFFAOYSA-N 457.486 4.500 0 40 JIAB Cc1ccc(C)c(OC[C@@H](O)Cn2c(CC(=O)NCc3ccc(F)cc3)nc3ccccc32)c1 12735965 KTOWOGMZTXIQCH-QFIPXVFZSA-N 461.537 4.091 0 40 JIAB COC(=O)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(-c3ccccc3Cl)o2)CC1 12763031 KXAXNPVUZQNMJB-JOCHJYFZSA-N 456.901 4.411 0 40 JIAB O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)CC1 12794585 NBVOTDXBDDHHND-UHFFFAOYSA-N 460.905 4.076 0 40 JIAB C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N1c2ccccc2C[C@@H]1C 12865834 MYKGGCMFNWZFCE-IRXDYDNUSA-N 454.954 4.102 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CCOc2ccc(Cl)cc2)cc1 12896495 VIQNGJARIAPVIK-QGZVFWFLSA-N 450.988 4.054 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1 12928152 PCLYERFIOPKXGN-QFIPXVFZSA-N 461.008 4.391 0 40 JIAB CNS(=O)(=O)c1ccc(-c2ccc(/C=C(\Cl)c3nc4sc5c(c4c(=O)[nH]3)CCC5)o2)cc1 12993718 SGOIXBNASKGZQF-WJDWOHSUSA-N 487.990 4.378 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@H]1c1cccc(Cl)c1Cl 13072232 KZCGHCGVJBTMJY-IBGZPJMESA-N 479.316 4.426 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1)C(=O)Nc1ccc(F)cc1 13100531 WHPJHMKELRJXCJ-CQSZACIVSA-N 479.537 4.431 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13506107 YOHJDRDWRVRDLF-HSZRJFAPSA-N 497.642 4.381 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506983 HKZYGRMRCIWXIC-HSZRJFAPSA-N 483.565 4.039 0 40 JIAB Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 13564449 UGGRJBGNXXIDTB-DEOSSOPVSA-N 477.630 4.471 0 40 JIAB O=C(NCCC1=CCCCC1)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 13592193 XRAGUDBQYLYGHW-QHCPKHFHSA-N 457.578 4.184 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14107512 QWZQIQWBWHYPJM-CQSZACIVSA-N 471.804 4.450 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1 14155177 QVTIHIOWLIQHSO-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB COc1cc(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)ccc1NC(=O)c1ccco1 14274904 NAKIWMKTMKGQIK-UHFFFAOYSA-N 497.426 4.232 0 40 JIAB COc1ccc([C@H]2C[C@@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 15866266 GXGXQRYBXMQTJO-CABCVRRESA-N 452.259 4.192 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(CCC(N)=O)n2CC(C)C)c2ccccc2)c1 17274371 HVNPJRNHMDAPIE-QHCPKHFHSA-N 465.623 4.441 0 40 JIAB CCN(CC(=O)N[C@@H](C)c1ccc(SC)cc1)S(=O)(=O)c1ccc(Br)cc1 20014652 UUGWAKLKBIOFCF-AWEZNQCLSA-N 471.442 4.059 0 40 JIAB c1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 20121175 HYERSUVLJHMFMW-DEOSSOPVSA-N 467.602 4.243 0 40 JIAB aggregator COc1cccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 20235586 ZJUIEVYPJBDQSR-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB C[C@@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccc(F)cc1 20457332 PTOCQVGSFBLSDV-QGZVFWFLSA-N 473.545 4.269 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c(C)c1 20483439 PUTABOWRCILOGM-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB COc1cc(OC)cc(N2C(=O)CS[C@@]23C(=O)N(Cc2ccc(C)cc2)c2ccccc23)c1 20573804 YGFGQLGYOJUPPX-SANMLTNESA-N 460.555 4.492 0 40 JIAB Cc1cc2nc(CSc3nc4ccc(NC(=O)c5ccc6c(c5)OCO6)cc4s3)cc(=O)n2o1 20583411 KMZKMPCGRZJXIL-UHFFFAOYSA-N 492.538 4.479 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Br)c2)cc1Br 20611506 JDSLBJVJECVMQD-UHFFFAOYSA-N 470.161 4.309 0 40 JIAB O=C(c1cn(Cc2ccccc2)nc1OCc1ccccc1)N1CCN(Cc2ccccc2)CC1 20949757 XGMNYNJEQFUFBN-UHFFFAOYSA-N 466.585 4.468 0 40 JIAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)CC1 23175100 HLARJPPAPYIBNO-TZIWHRDSSA-N 497.690 4.183 0 40 JIAB NC(=O)c1c(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)sc2c1CCC2 23873376 NQCFRWKPOOZGNL-UHFFFAOYSA-N 472.920 4.258 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)o2)cc1 24721731 CZSMRPRUVCHGSI-AWEZNQCLSA-N 452.536 4.277 0 40 JIAB CCCc1noc([C@H](C)Sc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)n1 24759793 KHWNXKNEWRCXDA-HNNXBMFYSA-N 450.568 4.449 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)Cc1c[nH]c2ccccc12 26738060 FVONFQXSBSHQSU-UHFFFAOYSA-N 465.531 4.167 0 40 JIAB O=C(OCc1nc2ccccc2c(=O)[nH]1)c1c(NC(=O)C2CCCCC2)sc2c1CCC2 32668017 QEZJDZZXODRNRI-UHFFFAOYSA-N 451.548 4.349 0 40 JIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1ccccc1C 32753782 PFGMLTVWIKDJMA-IRXDYDNUSA-N 450.988 4.113 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccnc1N1CCN(c2ccccc2O)CC1 32932685 XVCQSFJIJCSLGC-UHFFFAOYSA-N 453.340 4.129 0 40 JIAB CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@@H]12 33428978 ALIZKMVZRMLMCZ-BVAGGSTKSA-N 472.980 4.099 0 40 JIAB biogenic CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(F)cc1)=N2 35372896 DOJGLKCBHFESRV-UHFFFAOYSA-N 454.571 4.219 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 36370291 XYSFKTWUFAXQHP-NTKDMRAZSA-N 473.639 4.426 0 40 JIAB CCCCS(=O)(=O)Nc1ccc(F)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 36393538 WILKACLSCNNXEY-UHFFFAOYSA-N 455.360 4.475 0 40 JIAB COc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1c(F)cccc1Cl 38303434 GWZONKIPMZQUHI-OAHLLOKOSA-N 481.709 4.005 0 40 JIAB CCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(CCc3ccc(OCC)cc3)CC2)c1 40149064 IIRBHHQYXDZTOJ-UHFFFAOYSA-N 462.587 4.008 0 40 JIAB O=C(NCc1ccc(NC(=O)c2ccco2)cc1)NCc1cccc(NC(=O)N2CCCC2)c1 40155892 OLLBEGUAELZUKC-UHFFFAOYSA-N 461.522 4.159 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4ccc(Cl)cc4)c32)c(OC)c1OC 49546823 LDPQWZWZEWPAEI-OAHLLOKOSA-N 456.882 4.329 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)CC1 57316242 LHRPPWGGNAGXLQ-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 59816877 PVHPSYMIHZDPJM-LLGFUMIMSA-N 487.560 4.394 0 40 JIAB Cc1c(C(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)sc2nc3n(c(=O)c12)CCCCC3 62582653 GSKBJPGMPLCVAR-UHFFFAOYSA-N 491.661 4.277 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1OC 67673711 OPVAFNPABXJNKN-UHFFFAOYSA-N 499.589 4.320 0 40 JIAB O=c1c2c(ncn1Cc1ccccc1Cl)c1cc(F)ccc1n2Cc1cc(=O)n2ccccc2n1 72328627 ZNLNKQMSAKCXOE-UHFFFAOYSA-N 485.906 4.248 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101226160 ZTEOPLWWROPHFW-HWBMXIPRSA-N 474.513 4.072 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]21 104560384 FVRTWHWDBGEDDC-YWASFDNLSA-N 466.331 4.412 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 222640366 BTIYVZLJVUYQMT-HSZRJFAPSA-N 499.380 4.353 0 40 JIAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222809617 QKOIFRAHVLXMQM-OAQYLSRUSA-N 460.983 4.363 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccc(OC)cc2)CC3)cc1 223001844 NCKIKXKDDILDJL-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 223288617 JGJGOBJGBKKVJK-HHHXNRCGSA-N 474.601 4.486 0 40 JIAB CCc1ccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1 223566439 KBIFAZBRRHUPQZ-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccccc2F)cc1 223591996 POHDISWTPIWKQI-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223973360 HPURKEROJCTKGZ-KRWDZBQOSA-N 489.410 4.096 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224124950 AWWWFEOKXCVCJD-GOSISDBHSA-N 467.791 4.425 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 225026412 BSVNGXPANYZNDL-RUZDIDTESA-N 468.594 4.339 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NS(C)(=O)=O 225415383 ZDHIKPHFFZTHOX-MOPGFXCFSA-N 474.633 4.009 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1 225517843 LXBYWNIBCSJBJT-DQEYMECFSA-N 453.571 4.484 0 40 JIAB CC1(C)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 225552397 SCVYIWHEKXKVCY-OXQOHEQNSA-N 462.999 4.159 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(C)cc2)c1C 225569395 GDWGNBPXTFNMMT-UIOOFZCWSA-N 491.661 4.456 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225589206 CORAOXVAJJZABM-QHCPKHFHSA-N 450.966 4.413 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 254841199 NQVKGELVWMIWSG-UHFFFAOYSA-N 495.539 4.366 0 40 JIAB O=C(O)COc1ccc(C(=O)N[C@@H]2CCC[C@@H](Nc3cccc(Oc4ccccc4)c3)[C@@H]2O)cc1 257212220 CCKFCJPHNIPBBX-MZKUHISZSA-N 476.529 4.066 0 40 JIAB CN(C)CCCNC(=O)c1cccc(-c2c[nH]nc2[C@H]2CCCN(CCOCc3ccccc3)C2)c1 257325626 WTSWLRYILHWTFD-SANMLTNESA-N 489.664 4.154 0 40 JIAB O=C(N1CCC2(CC1)C[C@@H](Oc1ccccc1F)CO2)C1(c2cccc(F)c2)CCOCC1 257340840 ZHSDPDMCUBKCEQ-OAQYLSRUSA-N 457.517 4.242 0 40 JIAB CCN([C@H]1CCOC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)C1)S(C)(=O)=O 257342475 ZOUFQSZDMDOEGO-QFIPXVFZSA-N 458.624 4.274 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408582917 FYEHPULCOCRESI-UHFFFAOYSA-N 486.977 4.275 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccccc3)C2)cc1Cl 408626732 WFBNLTBTVNBQDU-SJLPKXTDSA-N 450.988 4.017 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1C 408649565 LHEPSLSBPGJDFV-RTBURBONSA-N 452.938 4.372 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc2ccccc12 408653306 FDPRZXIYXSPHJB-QXVOXHNYSA-N 468.509 4.171 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1 408671986 YOGCJTWOQOXNHQ-TZYAJKAJSA-N 474.557 4.142 0 40 JIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(I)cc1 408704892 VFEKMGPFJZJRHN-UHFFFAOYSA-N 492.338 4.372 0 40 JIAB COc1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)NCCc1ccccc1 408713506 DFXYPXMJHQPIDN-UHFFFAOYSA-N 462.930 4.261 0 40 JIAB O=C(O)c1cccc(Cn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 408902846 MCDJFCCGMFSORK-QRVIBDJDSA-N 451.507 4.158 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 409115860 HVKSFEQAMJUSBY-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 409168190 LIBCORFBHJYICD-ZVDOUQERSA-N 498.023 4.178 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O 409251810 WJGYBQBVRWEUDA-LDADJPATSA-N 496.317 4.249 0 40 JIAB CCC[C@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409320546 DGNOIMJNCNYIMM-KRWDZBQOSA-N 467.429 4.253 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409330665 LSMUKTFYNKRRRO-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)COc4cccc(Cl)c4Cl)CC3)CO2)O1 643551122 XXLFFTXYCZKEOD-SFYKDHMMSA-N 486.436 4.479 0 40 JIAB CCN1CCCCCN(C(=O)CCc2ccnn2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643582798 AQWUZJCJBMDWGD-QHCPKHFHSA-N 468.642 4.321 0 40 JIAB O=C(CN1CCC[C@@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2)Nc1ccc2c(c1)OCCCO2 2037844052 MEAMCADULZUFPT-RUZDIDTESA-N 485.968 4.321 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)[C@@H]1COc2ccccc2O1 888225 YTWOOKVTYSQCEA-RRPNLBNLSA-N 486.568 4.361 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C(C)(C)S[C@H]21 2120909 ISSRXLYHJKAISM-OECQAKIHSA-N 454.592 4.190 0 40 JIAB biogenic COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 2231586 ZCPXEGOKYXYPQK-RPBOFIJWSA-N 466.497 4.286 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCCc1ccccc1 2623722 MWDVTHKYACEFIT-UHFFFAOYSA-N 458.543 4.114 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21)Nc1ccccc1 2691404 VSJJQQMVXPFKQG-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB Cc1cccn2c(=O)c3cc(C(=O)NCCC(c4ccccc4)c4ccccc4)n(C)c3nc12 2917350 HKOWLNRMCAQLSW-UHFFFAOYSA-N 450.542 4.447 0 40 JIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)NCC(F)(F)F 3411586 RZKAANGASAVPIT-UHFFFAOYSA-N 470.904 4.329 0 40 JIAB COc1cccc(NC(=O)[C@H](Sc2nnnn2-c2cc(C)ccc2OC)c2ccccc2)c1 3491328 UUWZSKGMDDBAPJ-JOCHJYFZSA-N 461.547 4.460 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1ccc(Cl)cc1 3620615 MYGFUYLHZCRGIC-UHFFFAOYSA-N 456.347 4.208 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 8399574 QAJIPFNYKABQRE-UHFFFAOYSA-N 494.404 4.100 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@H](c4ccccc4)[C@H]3C2=O)cc1 8741706 ZJEGTPIKQQCQIL-SMIHKQSGSA-N 456.498 4.223 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1F)c1ccccc1Cl 8810413 SZMZRNCXXKXEPT-UHFFFAOYSA-N 462.886 4.303 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc(C(C)C)cc3)c2)cc1 8825689 KKQAPSWXZBOBNX-UHFFFAOYSA-N 496.585 4.439 0 40 JIAB CC(C)(C)c1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)cc1 8869783 QSFGYJKGLPTZKF-FQEVSTJZSA-N 494.451 4.341 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 8945177 WUQTTWMVKJGHLE-LAUBAEHRSA-N 471.604 4.136 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)C1=O 9092570 DWKSYEMNAOXOIQ-MHZLTWQESA-N 467.481 4.214 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@H](C)c1ccccc1 9128651 BQHMANASDFKWNM-YGOYIFOWSA-N 479.621 4.367 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2-c2ccc(C)cc2)c1 9130812 BZFZZUINHCILBA-UHFFFAOYSA-N 485.569 4.329 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1cc(Cl)c2c(c1)OCO2 9245740 DMHKSKYODFXZPS-UHFFFAOYSA-N 466.849 4.400 0 40 JIAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)N1CCN(c2ccccn2)CC1 9252520 DEYNGMGDCCSUMY-UHFFFAOYSA-N 465.579 4.333 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9291822 FFGPKQYCWDKMLY-GOTSBHOMSA-N 471.904 4.326 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302453 YQGBZODYVHLMLF-UHFFFAOYSA-N 488.057 4.310 0 40 JIAB O=C(NCCn1cc(SCC(=O)N2CCOCC2)c2ccccc21)c1ccc(Cl)cc1Cl 9391957 VMPXEHFYRGMRGE-UHFFFAOYSA-N 492.428 4.329 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2C)C[S@@](=O)C3)cc1OCC 9413331 UGDAPXCNNVBGRL-JGCGQSQUSA-N 453.564 4.301 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1coc2cc(C)ccc12 9477820 DAHVADURNIZEQI-UHFFFAOYSA-N 456.564 4.496 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc2noc(-c3ccccc3)c2c1 9603163 VBCSTDYMSYZRBY-UHFFFAOYSA-N 497.960 4.421 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1 9613670 SLZLLWCGCIOADB-UHFFFAOYSA-N 456.392 4.460 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1C 9724791 XQMBLPLAEGNVIF-CABCVRRESA-N 474.608 4.281 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1ccc2c(c1)OC1(CCCCC1)O2 9846665 MDTYJGXSIXMERE-HNNXBMFYSA-N 462.597 4.291 0 40 JIAB Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)NC[C@H]2CCCO2)n1-c1ccccc1 9952308 NXVSEQRICQSMKU-TZIWHRDSSA-N 466.607 4.239 0 40 JIAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)Nc1nnc(-c2ccccc2)o1 9958959 QTPXUKYDTRFTCV-UHFFFAOYSA-N 471.498 4.446 0 40 JIAB CCOc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 10105039 SBGAHKVROXPWJW-LJQANCHMSA-N 495.583 4.285 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCCc1ccc(C)cc1)S(=O)(=O)c1ccccc1 10110416 UKTDCAXIWDTREA-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10186972 WKKFBJWYVQNBOE-IBGZPJMESA-N 452.561 4.083 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10440980 CMDWBGSEUKOXJC-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)N1CCCC[C@H]1C 10545301 UFQYXGHUULDULN-QUCCMNQESA-N 496.633 4.154 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 12483894 RKYPULFZMRZYKX-RUZDIDTESA-N 471.513 4.002 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCCC3)c1C 12544764 MNMVLJAOQCAZSW-UHFFFAOYSA-N 462.637 4.134 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccc4c(c3)OCCO4)cc2)cc1C 12552558 GSQBLYKBKJKFTN-UHFFFAOYSA-N 466.559 4.148 0 40 JIAB CSc1ccc2cc(COC(=O)c3sccc3S(=O)(=O)N3CCOCC3)c(Cl)nc2c1 12598314 SWIMAKCSWXCYFH-UHFFFAOYSA-N 499.035 4.050 0 40 JIAB CCCCc1oc2ccccc2c1/C=C/C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 12601656 XOLYQKZKTSPPPO-MDZDMXLPSA-N 476.602 4.202 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1 12616174 IXGNERUDXMMDKS-UNVFRBQDSA-N 493.581 4.266 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12637268 OFOYZVMYXVKBBK-SFHVURJKSA-N 457.861 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H](C)c1ccc(F)c(F)c1 12772444 AGWMQWZUCJBCLU-OAHLLOKOSA-N 472.513 4.216 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1 12816742 TYTJOPCQYDJHSS-UHFFFAOYSA-N 480.924 4.259 0 40 JIAB COc1ccccc1[C@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2N1 12847582 NRRJKKBSUSMFBT-UZLBHIALSA-N 474.439 4.211 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1)C(=O)NC1CC1 12894918 YFCLQDZVHFOVQY-WGXRPPGPSA-N 465.594 4.054 0 40 JIAB biogenic CCOC(=O)c1c(-c2ccco2)csc1NC(=O)COC(=O)c1cc2ccccc2oc1=O 13069095 KMLIQXSRIKSLSQ-UHFFFAOYSA-N 467.455 4.087 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1C 13112343 KZRBSSKUIUCPFU-HXUWFJFHSA-N 472.586 4.303 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507419 NFXHEUVYUSZHRZ-HSZRJFAPSA-N 483.952 4.085 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 13525567 JEVPGQVDZUYQSU-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 14154702 KVKNFMYZGDSRGU-UHFFFAOYSA-N 465.575 4.434 0 40 JIAB CN1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Br)cc2F)CC1 16002710 FZTRYGRRFVDBIC-UHFFFAOYSA-N 456.743 4.011 0 40 JIAB O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2nc(-c3ccc(Br)cc3)nn12 16732658 IEICBVSQJYGHDW-AUWJEWJLSA-N 453.148 4.435 0 40 JIAB O=C(COc1cccc2ccc(N3CCC(Cc4ccccc4)CC3)nc12)NC[C@H]1CCCO1 17178721 XYKPIDFYODDUNP-XMMPIXPASA-N 459.590 4.368 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19820362 RWHYZHVONJKVBH-RPBOFIJWSA-N 485.540 4.369 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1nnc(-c2ccc(F)cc2)o1 19929423 FERPSKGLLONZED-UHFFFAOYSA-N 455.515 4.387 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935480 NTKKVQDMPJCZDB-UHFFFAOYSA-N 494.997 4.099 0 40 JIAB O=C(CSCc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 20238332 SEOMUSSRVKJOTL-UHFFFAOYSA-N 483.453 4.496 0 40 JIAB CC(C)(C)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308086 APGVLWFWVLPARC-XMMPIXPASA-N 478.564 4.497 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 20481206 SJLPGFVXPGVVJI-WBVHZDCISA-N 485.433 4.421 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1C(=O)N1CCCCC1 20568010 QMYLDBVKCLPFOE-UHFFFAOYSA-N 499.633 4.138 0 40 JIAB Cc1ccc(C2=NN(C(=O)COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)[C@@H](c3ccco3)C2)cc1 21511544 XJUMQVUZBXICOE-JOCHJYFZSA-N 479.577 4.094 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)Nc3nc(-c4ccc5c(c4)OCCO5)cs3)ccc12 22056672 XVDCQIIGOHOWLH-UHFFFAOYSA-N 450.472 4.014 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 22233506 JHLMYEITCAATJC-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1 22271321 XQMNIPGZTKDYAZ-DEOSSOPVSA-N 452.576 4.230 0 40 JIAB CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Br)cc1 22273353 LXSYIQQJYSECSS-UHFFFAOYSA-N 487.419 4.444 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccccc2-c2nc(-c3ccccn3)no2)cc(OC)c1OC 22461834 BUXFZBCVEZKUAP-VAWYXSNFSA-N 458.474 4.476 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)c(Cl)c1 22526629 VAHNBEFAZXZMJQ-CYBMUJFWSA-N 473.378 4.272 0 40 JIAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)CCN4C(C)=O)ccc2OC)cc1 22642943 RXZLNOUAKBMWLS-UHFFFAOYSA-N 493.585 4.220 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22928912 RBXZZIVBKARKLF-DENIHFKCSA-N 450.627 4.400 0 40 JIAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1csc(-c2ccc(Cl)cc2)n1 22955889 RWOOFSQGRYHMQO-UHFFFAOYSA-N 456.955 4.053 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 23010502 CLGTXAXSFXHUMT-UHFFFAOYSA-N 456.502 4.018 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O 23108776 YHEUWEXQEKWZOD-UHFFFAOYSA-N 459.575 4.376 0 40 JIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(Cc3ccncc3)CC2)c1 23800966 FEIRGKOQRRLBNB-UHFFFAOYSA-N 471.536 4.040 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24570207 JQSOLTCIVBBTPH-CYBMUJFWSA-N 450.413 4.215 0 40 JIAB COc1ccc(N(Cc2cccs2)S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1 26543228 SGGCTYSNLVPZTG-UHFFFAOYSA-N 484.521 4.444 0 40 JIAB NC(=O)NCCCCCC(=O)N1CCN(Cc2ccc(-c3ccc(Br)cc3)s2)CC1 32818297 YWMWBWHQKJKOCN-UHFFFAOYSA-N 493.471 4.051 0 40 JIAB Cc1ccc(N2C(=O)N=C(O)/C(=C/c3ccccc3OC(=O)c3ccc4c(c3)OCO4)C2=O)cc1 33776173 FVXLXJMOXHQBMF-UNOMPAQXSA-N 470.437 4.450 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 39749004 GMGMBBZGYYSEDJ-UHFFFAOYSA-N 464.921 4.134 0 40 JIAB CSCC[C@H](NC(=O)c1nc(SC)ncc1Cl)C(=O)Nc1ccc(Br)cc1 41156895 QPIFPLBPIRTQFS-ZDUSSCGKSA-N 489.848 4.105 0 40 JIAB C[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21)C(=O)NCCC1=CCCCC1 43746583 DROJOGMMZLHURQ-IPEONRORSA-N 496.611 4.149 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c(C)c1 44846862 OWWJDENSXBDACX-UHFFFAOYSA-N 468.506 4.125 0 40 JIAB CN(c1ccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1)S(=O)(=O)c1cccs1 44874912 NWLCHOTVBMJGQU-UHFFFAOYSA-N 483.659 4.489 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](CC)c3nnnn3C(C)(C)CC)cc2c1 59524625 ILKVRSZPEAXSEL-JTHBVZDNSA-N 466.630 4.354 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(Cl)cc3)c2c1=O 65113549 FQNZHOLYUWBQGQ-UHFFFAOYSA-N 450.926 4.194 0 40 JIAB Cc1cccc(NC(=O)Cn2c(-c3ccc(C(F)(F)F)cc3)nc(C)c(CCO)c2=O)c1C 67301359 ILMDAYMXCIFCGC-UHFFFAOYSA-N 459.468 4.028 0 40 JIAB Cc1cccc(N(C)C(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c1 67318492 VVCZDMFPGDLMMC-UHFFFAOYSA-N 451.486 4.085 0 40 JIAB CCOc1ccc(-c2noc(CCC(=O)N[C@@H](C)c3cc(F)ccc3N3CCN(CC)CC3)n2)cc1 68822114 ORMMSOHCRWTIDD-IBGZPJMESA-N 495.599 4.226 0 40 JIAB O=S(=O)(/C=C/c1ccccc1)N1CCCN(c2nc(C(F)(F)F)nc3ccccc23)CC1 95948966 TWVBACBCXXEZQO-LFIBNONCSA-N 462.497 4.161 0 40 JIAB COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)[nH]c2c1 96115535 UKIKGGCPRGWISI-QGZVFWFLSA-N 481.460 4.457 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 106358002 CVOVFYLDEPVWBY-NTKDMRAZSA-N 450.560 4.137 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 138854313 ZSYUWFMSPMBMBV-UHFFFAOYSA-N 450.413 4.199 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)cc1 138977670 LIIQZDGIIHYUHW-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@@H]4CN(Cc5ccccc5)CC[C@@H]4C)ncnc32)cc1 203619574 GWMBPMUFLFJILW-SQJMNOBHSA-N 489.645 4.324 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)Nc4ccccc4)cc3)cc2)CC1 222678266 KXGCYRGXKFSJRR-UHFFFAOYSA-N 494.569 4.100 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223079831 BMPOVKVTLXGQDK-FCHUYYIVSA-N 451.548 4.137 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223524660 CRBNSRGAWXLXFG-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224196200 LNYZPIWBFVNCOE-SFHVURJKSA-N 461.400 4.326 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1 224472404 ALOJSHBJRIWGRK-UHFFFAOYSA-N 464.572 4.424 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 225357318 CZBIYHDVXAFJNZ-KRWDZBQOSA-N 459.395 4.344 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225798268 OKDPCYZORCNZMK-UHFFFAOYSA-N 489.018 4.294 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3C[C@@H](c4ccccc4)[C@@]4(CCCCC(=O)N4C)C3)c2)n1 257225366 FFWYXXGNQLDZQS-LBNVMWSVSA-N 456.590 4.500 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc1 257263352 LPMAQTCCZOIGGO-XMMPIXPASA-N 494.950 4.468 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 260743591 MJQBXZVQFBMXPP-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c1 260823113 FTJBVZGGBYSFIP-DEOSSOPVSA-N 454.636 4.185 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc(C)cc1 408561892 WOXRRRVOVRHMON-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408646195 VTVZKLRAJUJWAH-GOSISDBHSA-N 454.482 4.008 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3)CC2=O)cc1 408659717 MSMZRTUMSZWHJW-GOSISDBHSA-N 486.952 4.222 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c1C 408662990 NEGZAQHMALGRGY-BKMALILDSA-N 474.557 4.188 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Br)c3)S2)cc1 408790896 UGQLILUAMQPXKI-PSXSOWLISA-N 463.353 4.075 0 40 JIAB COC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 408919119 SXEJEJIBQYXWTG-LMGFAJPXSA-N 488.337 4.376 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NC[C@H]1CCCO1 409125061 MJBMQAWGPKVVNX-XBPUZACXSA-N 475.570 4.173 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 409158915 PMGUUJAUPWBXRX-UHFFFAOYSA-N 481.622 4.156 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O 409175534 SFTMSQHLBUWCAY-JYRVWZFOSA-N 482.299 4.176 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc(Cl)c1O 409341495 DHKQOSKAIWVSAV-MLPAPPSSSA-N 472.828 4.147 0 40 JIAB COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 409378612 QJENSTQFDJDHIQ-ZROIWOOFSA-N 473.776 4.160 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(Br)cc1F 409392595 RXOUWCQSTCAOCX-UHFFFAOYSA-N 491.766 4.044 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 588106513 QICCPPFENQWYEW-LJQANCHMSA-N 487.535 4.332 0 40 JIAB Cc1ccc2oc(C(=O)N3CCN(Cc4nc(O)c5c6c(sc5n4)CCCC6)CC3)cc2c1 616997503 XAZYQAFUSZVDQF-UHFFFAOYSA-N 462.575 4.288 0 40 JIAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)NC[C@@H](O)CO)cc2Cc2cccc(c2)C1 643576094 WAITTYNNSVBOIO-AREMUKBSSA-N 482.665 4.161 0 40 JIAB COc1cccc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)n1 643581869 FPGGAHJSKFJXPC-FQEVSTJZSA-N 453.583 4.282 0 40 JIAB O=C1N[C@@H](Cc2ccccc2)COCCCCN[C@@H](Cc2ccccc2)COc2ccccc21 2037981179 YHVPQVGMYJWIAG-UIOOFZCWSA-N 458.602 4.418 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 669585 QPNSTJPGMNGASZ-ZDGAQAAHSA-N 486.618 4.397 0 40 JIAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1ccccn1 877536 NITQFKNHBAZRFQ-UHFFFAOYSA-N 496.589 4.228 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3C)cc2c1 885030 SSZIWNHDKUNFQT-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1cc(OC)c2c([C@H]3NC(N)=Nc4nc5ccccc5n43)cn(Cc3ccccc3)c2c1 1430150 FYCQSEXPBMMTDQ-DEOSSOPVSA-N 452.518 4.153 0 40 JIAB CCOc1ccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)cc1 1785975 BZEQOEZAKSBNDE-UHFFFAOYSA-N 466.494 4.107 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3cccc(OC)c3)N2C1=O 2122622 GMLROMJNDMVNMR-ZCYQVOJMSA-N 481.508 4.446 0 40 JIAB biogenic CCc1cc(=O)oc2c(C)c(OCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)ccc12 3256017 KKHCDZGCRRWCOX-UHFFFAOYSA-N 455.532 4.408 0 40 JIAB CCOc1ccccc1Nc1nnc(SCc2cccc(S(=O)(=O)N(C)C)c2)s1 3372673 ZLZXKOZHALCFIS-UHFFFAOYSA-N 450.611 4.223 0 40 JIAB O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)N1CCN(C(=O)c2ccco2)CC1 3396224 COJXAMLPQFGJON-UHFFFAOYSA-N 488.978 4.274 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CCc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccco2)no1 4356400 DEGJIDGMIFBNLZ-AREMUKBSSA-N 492.576 4.166 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)N1CCc3ccccc31)n2CC 6346805 GIMDGKGOFYMSTN-QGZVFWFLSA-N 486.663 4.157 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 8745947 SEMVZBRVSXABQX-UHFFFAOYSA-N 488.396 4.238 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1OC 8869518 GWMVUPHXBDOZNC-XAYKGCCJSA-N 471.619 4.230 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(Cl)cc2C)cc(OC)c1OC 8869906 WRKKGRQAGANTNW-IBGZPJMESA-N 463.958 4.261 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(C)ccc2OC)cc1 8870999 PISILUOPZSQYPB-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 8947445 VUBSQTFQSAYACB-CWYOXZKUSA-N 465.638 4.472 0 40 JIAB COCCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1-c1cccc(C)c1 9023459 HBPYZXMVXQNGBX-UHFFFAOYSA-N 462.583 4.011 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(OC)c2)cc1 9238006 MRPJJUMIGYLEND-FGZHOGPDSA-N 473.558 4.360 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)c1 9305644 QCFXAFCERXVHDZ-UHFFFAOYSA-N 464.332 4.126 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 9322027 MIXASZROVAGETL-FQEVSTJZSA-N 485.650 4.131 0 40 JIAB CCn1c(CSC/C=C/c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9520577 APLPIBYQJRKKNG-RMKNXTFCSA-N 457.621 4.024 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2Br)n1N)C(=O)Nc1ccc(Br)cc1 9602526 PDQPJRBAZFCNPZ-SNVBAGLBSA-N 497.216 4.303 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1oc2ccccc2c1COc1ccccc1 9632016 FDLKDEVAAMXZIP-UHFFFAOYSA-N 492.553 4.285 0 40 JIAB O=C(COc1ccc(Br)cc1F)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9632296 IZZISOXEDYTJFA-UHFFFAOYSA-N 477.252 4.461 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9638852 RQTFCNMVQGMMAC-MRXNPFEDSA-N 471.604 4.072 0 40 JIAB O=C(Nc1cccc2ncccc12)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9726986 MWONEBSJEMAZFY-UHFFFAOYSA-N 490.560 4.137 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755720 JZJHAGALTLZPHW-UHFFFAOYSA-N 476.599 4.101 0 40 JIAB CCCCOC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21 9948518 JXYOGSZKILGFJU-XMMPIXPASA-N 488.378 4.162 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@H](C)C(=O)N[C@H]1CCCC[C@@H]1C 10213103 BICVJVASZICQTJ-FVJLSDCUSA-N 476.570 4.175 0 40 JIAB CC(=O)NCCc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)s1 10217077 XFEQYKPEKQZFIV-UHFFFAOYSA-N 479.583 4.381 0 40 JIAB Cc1ccc(Cn2c(=O)c3c(nc4n3CCN4c3ccc(Oc4ccccc4)cc3)n(C)c2=O)cc1 10249688 PHYJVDPLEFOQEY-UHFFFAOYSA-N 479.540 4.197 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)c1C 10442914 SSDXJKYZBCDQGV-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(c1=O)S[C@H](C)C2 11726508 ASLIBVCPHALXAK-SNVBAGLBSA-N 493.960 4.329 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)NC1CCCCC1 12140585 LSJXTBNDZYYUGN-UHFFFAOYSA-N 469.554 4.441 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)cc1 12483861 LZSBLQYQPJRJSF-AREMUKBSSA-N 485.540 4.310 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)cc2)cc1 12521066 CHGMWIQKNZGDME-HSZRJFAPSA-N 467.591 4.346 0 40 JIAB O=C1CCCN1Cc1nnc(SCC(=O)N(c2ccccc2)C2CCCCC2)n1-c1ccccn1 12608487 RMWIGCSDAACTOM-UHFFFAOYSA-N 490.633 4.243 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12645619 PNAUMQZXVXKJRR-UHFFFAOYSA-N 460.461 4.247 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2 12713355 FRHHTZSRFCQWMY-MHZLTWQESA-N 499.571 4.097 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCC[C@H]1c1nc2ccccc2[nH]1 12749747 CXIVDHPYONJPBV-NRFANRHFSA-N 490.988 4.120 0 40 JIAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1cccc(F)c1 12754367 XFKCNPQEXITQRD-HSZRJFAPSA-N 490.000 4.337 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCCO2)cc1 12797947 GSANXXRYMUVQOX-OAQYLSRUSA-N 496.589 4.040 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 12891716 XOKJUDHQYDLNKU-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB Cc1nc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c2c3c(sc2n1)CCC3 13134999 JYBVCTSHCGYYKY-CYBMUJFWSA-N 490.676 4.294 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(-c4ccccc4)cc3)n2N)c1 13145314 ISJZLEBCHAERFF-UHFFFAOYSA-N 461.547 4.074 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)c1 13506958 GEWWUQKFPGJPII-SANMLTNESA-N 489.572 4.160 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccc(F)cc2)cc1 13632072 PTWHXNLLXFQMSF-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccc(CC)cc3)n2C)cc1 13871339 FGNKMGBUQZGQDS-INIZCTEOSA-N 468.579 4.425 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 14113555 IHFGFBOFEFROHT-UHFFFAOYSA-N 477.380 4.002 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1C 14157318 OEENBWSIKNGWPZ-SFHVURJKSA-N 468.623 4.063 0 40 JIAB CCOC(=O)[C@@H]1CSCCN1C(=O)c1cc2c(C)nn(Cc3ccccc3Cl)c2s1 14171809 ZYWXRALNTDVAQP-KRWDZBQOSA-N 464.012 4.229 0 40 JIAB CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1CCC[C@H]1C(=O)O 15721796 FITYSLDOLQCIDF-GOTSBHOMSA-N 450.535 4.015 0 40 JIAB in-vitro Cc1c(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C 16249157 LAIALMSJEKJGGC-UHFFFAOYSA-N 481.600 4.059 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1 16291949 HSZRAEPOSSQXPG-UHFFFAOYSA-N 472.158 4.345 0 40 JIAB COCCCNC(=O)/C(C#N)=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 16440561 FNZPRZZDZZIYLU-WOJGMQOQSA-N 459.340 4.096 0 40 JIAB Cc1ccc(S(=O)(=O)Cn2nnnc2[C@H](c2ccc(Cl)cc2)N2CCc3ccccc3C2)cc1 19211216 TWBODVATLDMLGL-DEOSSOPVSA-N 494.020 4.214 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N5CCCCC5)nnnc4c23)CS1 19706863 NVKNIXXBMBUZPA-UHFFFAOYSA-N 456.641 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1 19856973 ADACXMIMIKXITN-UHFFFAOYSA-N 479.602 4.458 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868356 SPZUNKPUBHWHPX-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB C[C@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)c1ccc(Cl)cc1 19935517 AUFTXLXDHICXEQ-AWEZNQCLSA-N 457.379 4.034 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 20109446 QLTOBYVBIKMCAC-UHFFFAOYSA-N 498.587 4.108 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 20802683 XHPMLHJPIZMKBT-GOTSBHOMSA-N 465.550 4.302 0 40 JIAB COc1ccc(-c2noc(CN(CC(C)C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1OC 22256740 LHTJIKLMVBOQIH-UHFFFAOYSA-N 495.985 4.263 0 40 JIAB CN(Cc1ccccc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1 22274291 QEDLYPBCQYVWLU-UHFFFAOYSA-N 473.392 4.303 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccccc2)c2cccc(Br)c2)cc1 22276235 VVDUTXRCVDSYFG-UHFFFAOYSA-N 487.419 4.312 0 40 JIAB Oc1ccc(N2CCN(c3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)CC2)cc1 22341491 GXBPMBZSRBQAIK-UHFFFAOYSA-N 493.658 4.284 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854146 SUMVQBPTHBCVRZ-MRXNPFEDSA-N 469.394 4.294 0 40 JIAB CCn1c(CSc2nnc3[nH]c4ccccc4n23)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 23472301 OTCWOPPHJTXVSS-UHFFFAOYSA-N 495.634 4.047 0 40 JIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(Cc2ccc(Cl)s2)CC1 23983816 UPRQMKNATJSQML-UHFFFAOYSA-N 455.996 4.426 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)n2)cc1 24926427 KRVGWHDLQDRFAZ-IZZDOVSWSA-N 467.367 4.165 0 40 JIAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 26687990 KFYRUBGIIJBCJP-QHCPKHFHSA-N 458.543 4.363 0 40 JIAB NC(=O)c1c(N[C@@H](NC(=O)c2ccc(Cl)cc2)C(=O)c2cccs2)sc2c1CCCC2 27025236 BDFNZFZIGLAAOB-HXUWFJFHSA-N 474.007 4.492 0 40 JIAB CCCCSc1cc2c(cc1NC(=O)c1cc(OC)c(OC)c(OC)c1)n(C)c(=O)n2C 28049267 GYWJNPBGCQROIL-UHFFFAOYSA-N 459.568 4.047 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSc3ccc(Cl)cc3)C2)s1 30869620 GKIBBQDQLAMHEM-OAHLLOKOSA-N 459.058 4.019 0 40 JIAB CSCC[C@H](NC(=O)C[C@H](NC(N)=O)c1cccc(Br)c1)c1nc2ccccc2[nH]1 32614231 JLZKDJZVZJKIMS-ROUUACIJSA-N 490.427 4.036 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2OCc2cc(=O)n3cc(Cl)ccc3n2)cc1OC 33068234 PPJVYPMVLXIPLZ-UHFFFAOYSA-N 465.893 4.196 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 34949543 YEIJCXRNCCDNNY-HTAPYJJXSA-N 487.419 4.216 0 40 JIAB O=C(CN1CCN(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 36437849 RQOPPXUOKBVHDU-FQEVSTJZSA-N 452.605 4.015 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 44792753 KNYWFDSMRVJWLS-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(CC)cc4)no3)c2=O)cc1 48986418 GRKVSTVIMNYBQK-UHFFFAOYSA-N 474.542 4.273 0 40 JIAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3C(F)(F)F)c2c1=O 48988007 IVAUHABOUNFDHA-UHFFFAOYSA-N 470.451 4.169 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1OCC 57415831 LUOVGNCLYAVOPG-VWLOTQADSA-N 461.562 4.046 0 40 JIAB CC(C)[C@H](NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1nnc2ccccn12 58310252 AUUXQBMZVXLTOR-IBGZPJMESA-N 462.476 4.104 0 40 JIAB COc1cc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc(Br)c1OCc1ccccc1F 62715624 FCAULDILKIOKMS-IBDYFIJFSA-N 480.330 4.414 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)c(F)c3)Oc3ccc(C)cc32)cc1 64985929 YYYFYPIYASLQTP-QFIPXVFZSA-N 458.486 4.177 0 40 JIAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NC(C)(C)c1ccc(Br)cc1 65403958 NVKLBAPLOWQNQC-UHFFFAOYSA-N 475.412 4.257 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4cccc(Br)c4)ccn3n2)cc1C 67260888 QWTFPIVYKCQEDF-UHFFFAOYSA-N 479.378 4.249 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1ccc(F)c(Cl)c1 67317999 HDWMNEBLDZHWKH-UHFFFAOYSA-N 452.873 4.038 0 40 JIAB Cc1ccc(S(=O)(=O)c2ncccc2CN2CCN(c3nsc4ccccc34)CC2)cc1 79483216 CYDSNBSNYJQMNE-UHFFFAOYSA-N 464.616 4.155 0 40 JIAB COc1ccc(N2C(=O)NC(=O)/C(=C(\NCCc3c[nH]c4ccccc34)c3ccccc3)C2=O)cc1 96609553 YABXDTRFIVBZHS-OCOZRVBESA-N 480.524 4.003 0 40 JIAB COc1cccc(N2CCN(Cc3coc(O)c(CN4CCC(c5ccccc5)CC4)c3=O)CC2)c1 101408861 WLYGYFZEHFHUOJ-UHFFFAOYSA-N 489.616 4.056 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c(S(=O)(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]21 102135222 IZGGHWYVXXEDJF-CVAYLJBOSA-N 477.369 4.496 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)N1[C@@H](C)CCC[C@H]1C 102226300 GVUINHCMGGGEIE-XHSDSOJGSA-N 480.533 4.100 0 40 JIAB C[C@@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222659476 QAAXNDQWYGITIO-QGZVFWFLSA-N 486.977 4.184 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 223586949 MJLWXABAJCHVMA-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)c1 223661089 HIJVOPDVHBSBCH-UHFFFAOYSA-N 452.532 4.251 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1C 223915632 YLHOSJLWSPXSHQ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccc(OCc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2OC)cc1 224270006 IONBQDSTPBPALF-UHFFFAOYSA-N 462.546 4.254 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c2ccccc2O1 224435679 OYTAOGSELZJCEN-JOCHJYFZSA-N 474.623 4.439 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCC(C)CC1 224671907 WNMLHNYGFFVKBM-UHFFFAOYSA-N 499.677 4.032 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2CCOC)cc1C 225154140 SITRZAUTOGAMNW-BJKOFHAPSA-N 463.607 4.364 0 40 JIAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225281170 IFOPHZRAOWVCOM-NRFANRHFSA-N 479.042 4.058 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 225296944 JMWBUZOGYBZKTM-KRWDZBQOSA-N 477.011 4.039 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 225593377 OYMWSTFKVWBEKY-HSZRJFAPSA-N 485.005 4.434 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408658650 VDSHCCRLMVMYEG-LEWJYISDSA-N 450.922 4.230 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cc(F)ccc3C)n2CC)cc1 409167821 JTTFUYOAPSQUDX-QGZVFWFLSA-N 499.612 4.122 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 409212868 RSJKCTDELSQGCT-NDENLUEZSA-N 478.482 4.328 0 40 JIAB CCN1CCCCCCN(C(=O)Cn2cccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582059 JVYFMAOKNCDBMH-VWNXMTODSA-N 452.599 4.138 0 40 JIAB O=C(Cn1c(=O)ncn1-c1ccc(C(F)(F)F)cc1)Nc1cccc(Oc2ccccc2)c1 1615055580 GJPMYMRCGZXJBB-UHFFFAOYSA-N 454.408 4.484 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccc(OCc2ccccc2)c1 646465 ONHHBKVWCBRQIP-DEOSSOPVSA-N 468.517 4.188 0 40 JIAB CCSc1nnc2c(n1)O[C@@H](c1c(OC)cc(OC)cc1OC)N(C(C)=O)c1ccccc1-2 684209 MPOAGIXKSIYFHC-QFIPXVFZSA-N 468.535 4.121 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCOCC1 866795 DHQPZAVXOXCCCW-CHWSQXEVSA-N 493.711 4.432 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 893552 WSVGDRGCVCHQFC-SANMLTNESA-N 462.557 4.277 0 40 JIAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C 926610 BPSCNNFHOFWNDW-UHFFFAOYSA-N 470.602 4.444 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O 926703 BQJNGUHDQAFCRY-UHFFFAOYSA-N 488.592 4.208 0 40 JIAB O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/N=C/c3cnc4ccccc4n3)=C2N2CCOCC2)c1 3219661 ASOLJKNUAJTZKU-JWROPOLGSA-N 468.517 4.406 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)s2)c1 3373325 YEDXMYVWFWYCOL-UHFFFAOYSA-N 450.492 4.240 0 40 JIAB O=C(c1cccc(OCc2ccccc2)c1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 3409703 FNAUMZQTWGUKFR-XMHGGMMESA-N 462.571 4.024 0 40 JIAB C[C@@H](OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc2c(c1)OCO2 3513496 KNRHNUKNOARNMB-OAHLLOKOSA-N 465.889 4.161 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NCCc1ccccc1)OCCO3 6446478 USEGIXRYMBNOKC-UHFFFAOYSA-N 485.609 4.419 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1 8603552 VARAZADQMMFROD-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(F)cc(F)cc3s2)cc1 8614825 OLLJLDXFFUXEDH-UHFFFAOYSA-N 488.541 4.067 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 8721351 BUGUUHCXYVOIDK-SFHVURJKSA-N 487.585 4.498 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCc2nc3ccccc3c(=O)[nH]2)c2ccccc21 8826348 ZZOXEJLWCWQSDX-UHFFFAOYSA-N 465.509 4.441 0 40 JIAB CCOc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1Cl 8832708 HCJHAAJJBCUWCK-UHFFFAOYSA-N 493.885 4.271 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Br)c(C)c1 8916541 AWFHPNHIMKLJJG-UHFFFAOYSA-N 478.343 4.221 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5ccc(Cl)cc5)cnc4c23)CO1 9122178 ALCNEZKIEBOOJJ-UHFFFAOYSA-N 482.993 4.337 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)c(C)c2)cc1 9356505 QBMNWUCWSGSICL-SFHVURJKSA-N 454.548 4.061 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)c2ccc(-c4ccccc4)cc2)CS(=O)(=O)C3)cc1 9391546 VRXVOBLOUXHSBW-UHFFFAOYSA-N 459.527 4.229 0 40 JIAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1 9392194 ROVHOULWRAFIDV-QHCPKHFHSA-N 455.580 4.325 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)nc2ccccc21 9466039 TWKXFIYZMUQVRR-UHFFFAOYSA-N 481.043 4.327 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9508022 KUBPAOWERZRJGK-UHFFFAOYSA-N 477.561 4.225 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1 9518575 VEXLZDBWDNQJJA-UHFFFAOYSA-N 466.563 4.231 0 40 JIAB O=C(NCCc1ccccc1F)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 9535308 FWICLJOPTJLPMK-UHFFFAOYSA-N 450.894 4.392 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CCN(c2ccccc2)CC1 9606624 ZQEHVYNWQOKKCS-XXBNENTESA-N 495.624 4.093 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CCN(C(=O)OCC)C2 9639325 KORYYZKDQPJVGK-UHFFFAOYSA-N 460.552 4.479 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cn2)c2ccccc2S1 9716502 FHLYDRCZWJKZOP-QGZVFWFLSA-N 477.677 4.266 0 40 JIAB COCCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1ccc(Cl)cc1 9724709 WRGHXXPXOPIJHF-UHFFFAOYSA-N 460.991 4.287 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)Cn1c(-c2ccccc2)cc2ccccc21 9740723 MIKJHLPNPNQAGM-QHCPKHFHSA-N 490.629 4.140 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 9742209 MBDFVGWHMOHXQD-LJQANCHMSA-N 489.999 4.043 0 40 JIAB Cc1cccc2c1N(CC(=O)Nc1ccccc1F)C(=O)[C@]21SCC(=O)N1c1ccc(F)cc1 9753146 FUIYSIVBVYKORX-RUZDIDTESA-N 479.508 4.191 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(C(=O)c2ccccc2)cc1 9764450 GWFANIJPWPKYDC-UHFFFAOYSA-N 475.504 4.058 0 40 JIAB COc1cc(CNC(=O)c2nn(-c3ccccc3)c(C)cc2=O)ccc1OCc1ccccc1 9788883 NYDOUQFRZRKTPZ-UHFFFAOYSA-N 455.514 4.059 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2cc(Br)ccc21)Nc1cccc(Cl)c1 9938728 WGZUHEWFCOZNGL-UHFFFAOYSA-N 484.737 4.207 0 40 JIAB Cc1ccc(-c2nnc(SCCS(=O)(=O)c3ccc(Br)cc3)n2C)cc1 11288873 UVIQZTYQZKLEPU-UHFFFAOYSA-N 452.399 4.119 0 40 JIAB Cc1cc(OCC(=O)N2CCC(NS(=O)(=O)c3cccs3)CC2)c(C(C)C)cc1Cl 11449975 HKVWIZJOQJLASA-UHFFFAOYSA-N 471.044 4.182 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)[C@@H]1COc2ccccc2O1 12471679 LMAUCDDGOPRLGR-GOTSBHOMSA-N 468.575 4.413 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc4c(n3)[nH]c3ccc(OC)cc34)n2)cc1 12498564 BGGDMJVTNMSDHP-UHFFFAOYSA-N 478.559 4.378 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@@H]1c1cnn(Cc2ccccc2)c1 12552842 JQDNCUIUZMXPQA-OAQYLSRUSA-N 452.967 4.468 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)c2C)cc1 12635044 OMILIVLMYZOLEI-CCEZHUSRSA-N 486.572 4.177 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)CC(=O)O[C@@H](C(=O)Nc2cc(C)cc(C)c2)c2ccccc2)cc1 12636892 LEOSSBVDDHXXCY-RUZDIDTESA-N 480.586 4.156 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc(-c2ccccc2)cc1 12803174 LNUIUVHOVOEOKR-KRWDZBQOSA-N 475.574 4.050 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)CCOc2ccc(Cl)cc2)nn1-c1cccc(C(F)(F)F)c1 12911144 HMKJDLMVMBLZHS-UHFFFAOYSA-N 465.859 4.364 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccccc3Br)o2)c1 12984528 UXWUELLTEFGPTJ-UHFFFAOYSA-N 454.371 4.042 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)c1 13074339 QFPUIFJSQBLVSE-QGZVFWFLSA-N 470.522 4.427 0 40 JIAB COc1ccccc1NC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1 13083571 KUHZAYMGNJGUQD-MRXNPFEDSA-N 493.955 4.049 0 40 JIAB Cc1ccc(-c2csc(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 13120243 SDJXAMLYHZEYBG-GOSISDBHSA-N 450.651 4.169 0 40 JIAB O=C(NC1CCCC1)[C@H](c1cccnc1)N(C(=O)c1ccc(Cl)nc1)c1ccc2c(c1)OCO2 13563956 JMCZVHUFBAVEAM-QHCPKHFHSA-N 478.936 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cc(Cl)ccc2C)cc1 13669814 FKDUQYBGZIESKJ-UHFFFAOYSA-N 492.085 4.390 0 40 JIAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13679190 RINVNBBEMMOPFJ-QGZVFWFLSA-N 455.407 4.194 0 40 JIAB O=C(N[C@@H]1CCSc2ccc(Cl)cc21)C1CCN(S(=O)(=O)c2ccccc2)CC1 14242530 LVDKFIWOULOLRJ-LJQANCHMSA-N 451.013 4.094 0 40 JIAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)c1 15728306 NTNSWWVTICZKKF-RUZDIDTESA-N 480.973 4.064 0 40 JIAB CCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc5ccccc45)cc3)nc2s1 15771655 HGEMIBUKWDAISH-UHFFFAOYSA-N 484.537 4.476 0 40 JIAB CCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3OC)cc2)cc1OCC 15897458 WVVXDEFAUWERLR-UHFFFAOYSA-N 498.601 4.266 0 40 JIAB COc1ccc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)cc1OC 16843542 SCTBPPRXXWRXGH-UHFFFAOYSA-N 458.565 4.474 0 40 JIAB O=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 17948713 UHSDMNKGMUETIA-IYBDPMFKSA-N 464.387 4.336 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2sc(-c3ccsc3)nc2C)CC1 18127812 XBIWUXPGFGURIL-UHFFFAOYSA-N 454.621 4.193 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008366 UJXLKAHFYQIQOM-HXOBKFHXSA-N 472.607 4.315 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccc(Br)c1 20018775 BMGRRAKYDOLSAB-INIZCTEOSA-N 495.439 4.316 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)C1 20381349 KCIWIFDMRNMOGS-KRWDZBQOSA-N 456.539 4.295 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(CSc3ccccc3)cc2)Oc2ccccc21 20455961 PMOHAIUNWIMNSE-JOCHJYFZSA-N 454.573 4.145 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)N[C@@H](C)c1ccco1 21579598 GNASSCGGXXEULY-QFIPXVFZSA-N 490.604 4.270 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)S(=O)(=O)c1ccccc1 22428255 UZCVBYQZGCFXEI-UHFFFAOYSA-N 477.586 4.210 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 22510558 GPQHQNGQLGXAIJ-SFHVURJKSA-N 485.433 4.202 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(Cl)cc2Cl)s1 23081125 JQQWNYGSSLCZDL-UHFFFAOYSA-N 464.440 4.427 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCSCc2ccccc2Cl)CC1 24611141 CEDVQACZHLXAOM-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)N3CCCCCC3)CC2)c1 24612362 IESHZLOTGXSXOL-UHFFFAOYSA-N 497.661 4.192 0 40 JIAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C 25189169 YICIPNNCAVKSGJ-UHFFFAOYSA-N 489.532 4.148 0 40 JIAB C[C@@H]1CN(C(=O)C2CCN(C(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)CC2)C[C@@H](C)O1 27177722 AYDBPZBHPNLHFX-QZTJIDSGSA-N 496.995 4.274 0 40 JIAB Cc1c(NC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)c(=O)n(-c2ccccc2)n1C 32632859 HNRNRIFRLNPMSO-UHFFFAOYSA-N 498.608 4.418 0 40 JIAB O=C(Nc1ccncc1)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 32931656 LQVLARJDPWWBMD-QGZVFWFLSA-N 498.992 4.027 0 40 JIAB COc1cc(OC)c(NC(=O)CN2CCC(Cn3c(C)nc4ccccc43)CC2)cc1Cl 38535716 WMZXOKIQROGRSF-UHFFFAOYSA-N 456.974 4.366 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1 57428687 BRSYTHFNKOSZMD-UHFFFAOYSA-N 469.563 4.312 0 40 JIAB CC[C@H](c1ccc(F)cc1)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cccc(F)c1 57984622 OAMCEVNHSPTLLQ-HSZRJFAPSA-N 473.545 4.204 0 40 JIAB COc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985549 QKBXSGOBPZTFDV-RUZDIDTESA-N 494.613 4.265 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)n2c(=O)c(N(C(C)=O)C3CCCCC3)nc3ccccc32)cc1 64987681 SQJXKMXPVDACIW-KRWDZBQOSA-N 474.561 4.484 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291072 DDBLSKDDEGJDPB-UHFFFAOYSA-N 489.553 4.303 0 40 JIAB COc1cccc([C@H](CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)N(C)C)c1 69531639 FNHRCBJDDFQDPX-NRFANRHFSA-N 488.510 4.118 0 40 JIAB CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 71289022 KMISEGRJALOLSP-VWLOTQADSA-N 463.541 4.108 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)cc1 84807964 YTRVGNYSFSQJFD-RCZVLFRGSA-N 450.579 4.457 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3c4ccccc4ccc3n2C)cc1 100842373 SBUNIZFUNIRUSI-WCWDXBQESA-N 453.589 4.165 0 40 JIAB COc1ccc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c1 101030916 ZWXHENJJFBRMMR-VABKMULXSA-N 464.905 4.408 0 40 JIAB O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 101695763 KKAYQVYWRUCTPF-GHMZBOCLSA-N 483.402 4.027 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102761534 ANRGEERIOCQUEH-CQOQZXRMSA-N 494.931 4.417 0 40 JIAB O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NCCNC(=O)c1ccc(Cl)cc1 102910876 NQFBOPDMFJHEAZ-VKFLQFAXSA-N 453.808 4.310 0 40 JIAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 107762517 VMBGSBJFRXEDLW-IBGZPJMESA-N 464.035 4.229 0 40 JIAB COc1cccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)c1OC 222015506 UBNJDIBVFZKRNR-REWPJTCUSA-N 455.574 4.014 0 40 JIAB O=C(NCCOc1cccc2ccccc12)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 223535777 PDFNPSJYHNSSMQ-UHFFFAOYSA-N 458.967 4.087 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 223954416 PPLANDXBHGVDRE-HNNXBMFYSA-N 492.947 4.325 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2C)cc1 224997517 KDMFBEQYVWMWSD-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 225553544 ZHXANDHXYHNQAK-UTKZUKDTSA-N 477.026 4.468 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 225593481 FXGPQJHUPFUVIA-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB Cc1ccccc1OC[C@H](C)NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225611341 PQPLRFRWSLCUOA-KRWDZBQOSA-N 453.004 4.087 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cn3c(C)cccc3n1)[C@H]2Cc1ccccc1 257212098 CBYFTHDXXDLQHQ-GSQWIWPUSA-N 456.590 4.258 0 40 JIAB C[C@@]1(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O[C@@H](c2cc(Cl)ccc2OCC(=O)O)C1 257267358 MGYHXNIHIXZBJF-MIZPHKNDSA-N 482.360 4.307 0 40 JIAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)c3ccccc3F)n2)cc1 257288453 PUFYNFXAKHWKLI-QFIPXVFZSA-N 462.525 4.163 0 40 JIAB Cc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)cc1 257324711 WPUUOXJRZZNNIJ-JOCHJYFZSA-N 458.562 4.434 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408584479 QIADDSITBHDLEJ-NRFANRHFSA-N 478.614 4.344 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1Cl 408595376 RRINGUPVZXFNAF-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)c2ccc(F)cc2)cc1OC 408609637 PLBBOZXGQKIVPP-UHFFFAOYSA-N 478.586 4.267 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@@H]12 408670022 WWPZWKKLJMAONR-SEIFXHLTSA-N 468.509 4.337 0 40 JIAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409358757 NSLHYBRMNLSTEP-FBHDLOMBSA-N 463.515 4.455 0 40 JIAB COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)c2c1 409382702 NWFJIBWTRBRWCT-OYKKKHCWSA-N 488.565 4.478 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)CCN1C=Cc2cc(OC)c(OC)cc2CC1=O 524731750 JOFIAZSFKKAIIL-HSZRJFAPSA-N 489.572 4.133 0 40 JIAB biogenic CCn1c(CCCC(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)nc2ccccc21 643554315 PFNWINBKWURBSG-UHFFFAOYSA-N 475.637 4.096 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2nc(-c3ccccc3)cs2)C1)c1ccc(Br)cc1 993349 BJXLFWRUOPJXMC-MRXNPFEDSA-N 485.359 4.352 0 40 JIAB Cc1cc(I)ccc1NCN1C(=O)S/C(=C\c2ccc3c(c2)OCO3)C1=O 1054136 RJGRYFHXDWNCPD-IUXPMGMMSA-N 494.310 4.434 0 40 JIAB CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(NCCN(CC)CC)c2cc1OC 2091090 DRZKTSGJWZDQBH-UHFFFAOYSA-N 454.571 4.475 0 40 JIAB biogenic O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 2112230 MEAPOSFJHQHLPZ-WXVAWEFUSA-N 499.954 4.435 0 40 JIAB biogenic Cn1nc(-c2ccc(C(=O)Nc3ccc(C(=O)N4CCCCC4)cc3)cc2)c2ccccc2c1=O 2413443 JLSGKUPOTTUULL-UHFFFAOYSA-N 466.541 4.479 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccccc2)cc1 2646282 VFWKKAOTNHBRKW-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(F)cc3c2=O)cc1 2689827 QHLWGYJIYGTGLX-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2SCc2ccc(Cl)c(Cl)c2)cc1 2711724 OQOOCECFNWVXRZ-UHFFFAOYSA-N 458.392 4.246 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(C(=O)O)cc2)cc1OC 3182925 KKQNMSLPGGTGLH-VWLOTQADSA-N 463.486 4.098 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)[C@H](CCSC)N1C(=O)c2ccccc2C1=O 3347479 CTSCNTZIYGJXQH-IERDGZPVSA-N 468.575 4.100 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc(F)cc1)Nc1ccc(F)cc1 3632468 UQKIEHQZLOYTMM-UHFFFAOYSA-N 485.541 4.268 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 3655727 VBRRCUOAGKTSNK-IBGZPJMESA-N 476.510 4.498 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1OCC 8720246 KMTYKGMMGNQJSF-UHFFFAOYSA-N 484.530 4.266 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 8878073 OXAUVGQJEVPWSI-DHLKQENFSA-N 460.530 4.057 0 40 JIAB biogenic COc1cc(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC 8971849 UCDXYKHDGAPBHY-QFQXNSOFSA-N 492.915 4.447 0 40 JIAB Cn1cc([C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21 9192398 ZOYAUPCZDMLHEG-NDEPHWFRSA-N 464.569 4.072 0 40 JIAB COC(=O)[C@](NC(=O)COc1ccccc1)(Nc1nc2ccc(C(C)C)cc2s1)C(F)(F)F 9215800 MHEODOLURDJDRT-NRFANRHFSA-N 481.496 4.458 0 40 JIAB CCCCc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)cc1 9413135 NKGHCLNXISWNBD-UHFFFAOYSA-N 467.620 4.313 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)n2N)c1 9465886 LFYVYVSOGRYNCX-OAQYLSRUSA-N 465.623 4.289 0 40 JIAB C[C@H]1CCc2c(sc3nc(CN4CCCC4)n(Cc4nc(-c5ccccc5)no4)c(=O)c23)C1 9494546 RNONKVUZCTZPPB-INIZCTEOSA-N 461.591 4.277 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 9512848 DWWVUBDSQMCQBB-IRXDYDNUSA-N 494.642 4.497 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)c2)cs1 9514114 JYDANWWQXRBRGX-UHFFFAOYSA-N 453.545 4.442 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc3ccccc3oc2=O)c(C)n1C[C@H]1COc2ccccc2O1 9635197 MTJQRLYNXAUODR-IBGZPJMESA-N 473.481 4.091 0 40 JIAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1Cc1cccs1 9737319 WHBVPKUFLFCMIL-UHFFFAOYSA-N 475.661 4.369 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(S(C)(=O)=O)[C@H](c3ccco3)C2)cc1 9781639 BXZRJXYPDVCGJS-QFIPXVFZSA-N 462.531 4.252 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1 9949770 DTIGTMXZAFEXEO-UHFFFAOYSA-N 477.633 4.210 0 40 JIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1C 10273784 HEQGQIDZPGGGET-RUZDIDTESA-N 480.973 4.118 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)NCc1cc(Cl)c2c(c1)OCCCO2 10447400 FREWSSVQUHOPJM-UHFFFAOYSA-N 499.951 4.395 0 40 JIAB COC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@@]1(NC(=O)c1ccc(C(C)(C)C)cc1)C(F)(F)F 12402659 ZZFGUWZGUHDAKX-HSZRJFAPSA-N 466.500 4.247 0 40 JIAB COc1ccc(C(=O)N(C)c2ccc(O)cc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12521229 NVUFJQPVJWOVRX-UHFFFAOYSA-N 491.363 4.241 0 40 JIAB CCOC(=O)c1sc2nc(CSc3nnc(-c4ccncc4)n3C3CC3)nc(N)c2c1C 12533940 REVXMCOAMPAGRR-UHFFFAOYSA-N 467.580 4.039 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3sccc3[C@@H]2C)ccc1F 12631149 QJDNBHNWUBPOGZ-AWEZNQCLSA-N 460.552 4.456 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1 12686508 YTJLCFDRZHWVEH-IBGZPJMESA-N 489.372 4.139 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(Br)c1 12744519 NZGITRQLQDYCSQ-IBGZPJMESA-N 475.364 4.103 0 40 JIAB COc1cc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OC 12771640 VBZRXZDOLJMJJX-UHFFFAOYSA-N 452.960 4.093 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)o3)cc2C1 12864958 NMMGJXJEMCPYAQ-SNVBAGLBSA-N 474.633 4.303 0 40 JIAB COc1ccc([C@@H](CNC(=O)C(c2ccccc2)c2ccccc2)N2CCOCC2)cc1OC 12977432 SHQAMMJOBTULMH-XMMPIXPASA-N 460.574 4.025 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 12979655 GVIOQAFFTPXLAW-UHFFFAOYSA-N 481.603 4.132 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12984695 DZJHTVYSQXJCQJ-HNNXBMFYSA-N 458.761 4.400 0 40 JIAB CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)[nH]c1=O 13006054 TXRRIDUFFZRKAJ-UHFFFAOYSA-N 485.588 4.437 0 40 JIAB Cc1csc2nc(COC(=O)c3ccccc3SCC(=O)Nc3ccc(F)cc3)cc(=O)n12 13030315 CCXCMWPZQMEGRE-UHFFFAOYSA-N 483.546 4.291 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13506840 NFHXLONQMYWENJ-SANMLTNESA-N 473.573 4.405 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)c1 13506955 GHCBEKLYPLVTIF-AREMUKBSSA-N 489.572 4.160 0 40 JIAB C[C@@H](C(=O)NCCCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13669214 LCIPEHSEUIHHEY-FQEVSTJZSA-N 452.576 4.382 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1C 13670673 CXFPAHYPSUCQIE-UHFFFAOYSA-N 482.986 4.019 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1nc(Cl)ccc1Cl 14706843 OFLXNPQKJBZAKE-UHFFFAOYSA-N 458.367 4.214 0 40 JIAB CC(C)[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1ccc(F)cc1 15517530 BYOGYTHDEWFJGC-QHCPKHFHSA-N 465.525 4.472 0 40 JIAB Cc1ccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Br)cc4)n3n2)cc1 17051953 YXRNSJHOIRSQQL-UHFFFAOYSA-N 477.409 4.050 0 40 JIAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 19823643 SWNIRTFQZCSINM-JOCHJYFZSA-N 492.689 4.305 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007940 SOOGFQAVQZUJCM-FQEVSTJZSA-N 466.456 4.373 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2cccc(Br)c2)cc1C 20015630 RSZDPTISTSGWJD-MRXNPFEDSA-N 483.428 4.044 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Br)c3)CC2)cc1 20017771 BZWQGDWXMRLIMI-INIZCTEOSA-N 465.413 4.036 0 40 JIAB Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc(C)c1Cl 20528981 WOGVNEAXMRQZOB-UHFFFAOYSA-N 469.891 4.185 0 40 JIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nnc(CN2CCCC2)n1Cc1ccccc1 22568230 HXRLHQBRLOHCHO-GOSISDBHSA-N 451.596 4.050 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 23054935 ZIBZOELGJAYANX-UHFFFAOYSA-N 474.521 4.033 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)Nc1ccc2c(c1)CCC2 23967818 UBGJHYFXJGMUEX-SFHVURJKSA-N 495.624 4.024 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCCC[C@H]3c3nc4ccccc4s3)ccc21 24385554 KDFUCEWPNSQVSX-FQEVSTJZSA-N 455.605 4.376 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)cc1 27021400 YRRFMDAQKNYWCU-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB COc1cccc(CN(C)C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1OC 32856093 PEOGIDRMOBCVTP-KRWDZBQOSA-N 454.470 4.184 0 40 JIAB Cc1ccc(CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)cc1 33256682 XEVLJTNGARKCLY-UHFFFAOYSA-N 463.607 4.439 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3cc4cc(Cl)ccc4o3)n2C)cc1 33459492 JYIYUVGRZSRBPP-UHFFFAOYSA-N 456.911 4.399 0 40 JIAB COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)c1 35399750 ZYBDDJNSWFUORJ-UHFFFAOYSA-N 486.959 4.378 0 40 JIAB COc1ccc2ccccc2c1CNC(=O)C(=O)Nc1ccc2c(c1)nc(C(F)(F)F)n2C 36365826 TXTONIOOSOXVDV-UHFFFAOYSA-N 456.424 4.009 0 40 JIAB COc1ccc(OC)c(CNC(=O)c2sc(-c3nnn(-c4ccc(C)cc4)c3C)nc2C)c1 38487647 NLRRRHXLBGPARB-UHFFFAOYSA-N 463.563 4.263 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(C)cc3C)CC2)C(C)C)cc1 40081734 RTPZGDMSJPBVNR-XMMPIXPASA-N 470.635 4.036 0 40 JIAB Cc1cc2c(o1)CC(C)(C)C[C@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 40142591 PCORKZRFSWTQTQ-JOCHJYFZSA-N 458.624 4.435 0 40 JIAB CSc1cccc(NC(=O)Nc2nnc(SCc3cc(=O)n4ccccc4n3)s2)c1 41086117 SPHNUYBIHXRAQZ-UHFFFAOYSA-N 456.578 4.204 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c1C 44885082 SRHPDGFBBYSKCX-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3cccc(Br)c3)no2)c(=O)n1Cc1ccccc1 48985922 ZNJGOGCKSGKLNG-UHFFFAOYSA-N 495.358 4.134 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cccc(-c2nc(-c3ccccc3C)no2)c1=O 49002564 ACTYJKPYUJFBCJ-UHFFFAOYSA-N 450.882 4.174 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 57487558 CQESJIGYJYHTHX-UHFFFAOYSA-N 455.536 4.003 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 57640630 MCJYPHNKYLTDCK-AHWVRZQESA-N 486.620 4.258 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cc(O)c(OCc3ccc(Cl)cc3)cn1)CC2 62001369 PYUHCJOFRUPKFP-UHFFFAOYSA-N 454.910 4.235 0 40 JIAB biogenic Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)c1C 67218410 DTELWINEVRKNGE-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB Cc1ccc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)c(Br)c1 67225834 UJKGFEJPVFAETK-UHFFFAOYSA-N 498.406 4.199 0 40 JIAB Cc1cc2nn(CC(=O)Nc3ccc(C)c(C)c3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226501 SUCGDXALNOUFEN-UHFFFAOYSA-N 455.440 4.141 0 40 JIAB CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)C1 68734755 LXFPODKHXRYDPX-WIYYLYMNSA-N 477.586 4.179 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(NS(C)(=O)=O)c3)c3c(C)noc3n2)cc1 72071695 TUOZCRRUJXFVHM-UHFFFAOYSA-N 450.520 4.439 0 40 JIAB Cc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)c1 79112157 VXNRELOAAYFBOQ-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Br)o3)C2=O)cc1 96600643 OIEUREBGYSNBNQ-GXDHUFHOSA-N 467.366 4.230 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 100893739 ZUUBNLHRPQOOTA-LZNRXBQRSA-N 478.408 4.301 0 40 JIAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 138976240 OWYLKOZBSIHRNV-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCc4ccccc43)cc2)S(C)(=O)=O)c1 222692818 RYIMQJNQRNOKSE-UHFFFAOYSA-N 491.657 4.452 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCCC2 222937418 XDIRNUQFTXZOPD-BCHFMIIMSA-N 476.598 4.399 0 40 JIAB Fc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223199712 FJPYHWDHIQEOOD-BJKOFHAPSA-N 466.582 4.176 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccccc1F)S(C)(=O)=O 223591830 JOLYJLOGXZMUBF-OAHLLOKOSA-N 468.963 4.181 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(Br)cc1 223774087 OBCBMHBFYIVQQQ-OAHLLOKOSA-N 467.404 4.375 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 224123027 XXITVYRKUORDAF-INIZCTEOSA-N 477.399 4.169 0 40 JIAB CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1 225467490 XLAZZAIZNLAPQY-QFIPXVFZSA-N 456.608 4.286 0 40 JIAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225503810 LCJGBEHUGSPCIC-OFNKIYASSA-N 468.619 4.430 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225674591 BJQUZAYZPAZOJO-GOSISDBHSA-N 458.986 4.233 0 40 JIAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC(Cc3ccnc(C)c3)CC2)CC1 257234026 GRTWXYXVRDJOSJ-UHFFFAOYSA-N 451.586 4.182 0 40 JIAB Cc1ccc(N2C[C@@]3(CCCN(C(=O)c4cccc(Oc5ncccn5)c4)CC3)OCC2=O)cc1 257319233 VRKKLABGHDMZHS-MHZLTWQESA-N 472.545 4.006 0 40 JIAB O=C1CCCC(=O)N1CCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257320315 VWFGHJMLSUGEDE-SFHVURJKSA-N 462.472 4.078 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1 260842863 YCLHUZFBUVOLGR-OAQYLSRUSA-N 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COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 409311771 HWLLIVKWQHSWBW-UHFFFAOYSA-N 499.294 4.204 0 40 JIAB Cc1cc(-n2nc3cc(F)c(N)c(Br)c3n2)cc(C)c1I 575414733 AOQPASSNCVOGJX-UHFFFAOYSA-N 461.076 4.126 0 40 JIAB Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCc1ccccc1)CC(=O)O 585266651 FZJHTFKXCILQHD-UHFFFAOYSA-N 472.589 4.014 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4ncccc4c3)CCO2)C1=O 643556724 PIJARUXKWHYPKE-GDLZYMKVSA-N 487.600 4.100 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3cc(F)cc(F)c3)CC2)C(=O)N1 643581592 WXWHVOCWQASHLL-FQEVSTJZSA-N 499.602 4.435 0 40 JIAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3ccc(F)cc3F)C(=O)[C@@]12C 1547138949 ILRFUFNLNXQWDM-DEOSSOPVSA-N 452.413 4.269 0 40 JIAB biogenic COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2cccc(OC)c2)c1C 871396 VKACXJXFXIRFEU-UHFFFAOYSA-N 468.531 4.430 0 40 JIAB Cc1ccc(C)c(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@H](C)C(=O)NC2CCCC2)c1 898331 PRRZKABRSCFTAK-QGZVFWFLSA-N 497.665 4.109 0 40 JIAB 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CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1 8612095 SSSSAVYTOFAGNF-UHFFFAOYSA-N 469.032 4.305 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)cc1 9125911 BGDZEVMGRMUFHS-VWLOTQADSA-N 459.546 4.270 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1OC 9192666 PNEWDADFJJMHBE-OVCLIPMQSA-N 471.557 4.318 0 40 JIAB Cc1ccnn1-c1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc1 9203818 MXRWYXZAJXLFEL-UHFFFAOYSA-N 490.541 4.005 0 40 JIAB Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 9232204 NTBGRWWSJNTZMF-HNNXBMFYSA-N 468.859 4.198 0 40 JIAB COc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccccc2F)cc1 9295149 YXQPVPJGHNTFST-XZOQPEGZSA-N 491.548 4.403 0 40 JIAB C[C@@H]1CCC[C@H](NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)[C@@H]1C 9403249 UAGGFXQQPJQDAZ-HLIPFELVSA-N 461.591 4.066 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)N1CCC[C@@H]1c1nc2ccccc2s1 9514500 LHNLCSSLMUHYGF-OAQYLSRUSA-N 469.632 4.207 0 40 JIAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1ccc(Cl)cc1 9519803 RELRTAUGYVQMOU-UHFFFAOYSA-N 488.009 4.110 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1 9534330 XDHMMZKJPMBOPA-NRFANRHFSA-N 475.574 4.289 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)s2)c1C 9632075 PSHITNFTPLCFRM-UHFFFAOYSA-N 459.622 4.278 0 40 JIAB C[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2 9661819 WFNWQHXSHUDERD-YKHCQHRMSA-N 480.630 4.106 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCC(=O)Nc2cccc(Cl)c2C)c1 9671226 XSPOQAJSNUSRIX-UHFFFAOYSA-N 485.993 4.232 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2C(F)(F)F)sc(C(C)=O)c1C 9715954 WRBUUKIMIMKMAE-UHFFFAOYSA-N 457.426 4.250 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)Nc4cc(S(C)(=O)=O)ccc4Cl)CC3)c2c1C 9765709 LXWGRTJIZBKHFP-UHFFFAOYSA-N 479.027 4.220 0 40 JIAB COc1cccc(-c2nc(COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)cs2)c1OC 9788631 MWAZAZDLYUBUFQ-UHFFFAOYSA-N 469.487 4.181 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)COc4ccc(Cl)c(C)c4)c3)nn12 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CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1CC 23119017 XXHBBAFFFKIWHG-UHFFFAOYSA-N 476.558 4.319 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(OCc2cn3ccccc3n2)cc1)N1CCCC1 23538510 BAVVOZMCIOWDLP-RUZDIDTESA-N 470.573 4.489 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)cc1C 24293448 VPJSJNPBIBHULM-UHFFFAOYSA-N 465.547 4.321 0 40 JIAB CC1(C)Cc2cccc(OCCNC(=O)c3cccc(NS(=O)(=O)c4ccccc4)c3)c2O1 24449443 NBIYLCKJEIJLKZ-UHFFFAOYSA-N 466.559 4.010 0 40 JIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nc(CN3CCOCC3)nc3ccccc23)cc1 24993544 QJXAKFLATJGQJO-SFHVURJKSA-N 478.618 4.420 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1 30032006 KIERCQOMRUKSQE-UHFFFAOYSA-N 469.570 4.477 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CSc3nncn3-c3ccc(C)c(C)c3)cc2C)CC1 31970204 GBFKGNZMFLCYIQ-UHFFFAOYSA-N 464.639 4.065 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(C)[C@@]1(c2ccccc2Cl)CCCCC1=O 32788436 XXPMYUYHSLTDJN-JOCHJYFZSA-N 493.917 4.453 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O 32788441 XXPMYUYHSLTDJN-QFIPXVFZSA-N 493.917 4.453 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C)c4c(C)cc(C)nc43)cc2)cc1OC 32926229 MBPCRAFFLXTVLU-UHFFFAOYSA-N 452.536 4.164 0 40 JIAB O=C(Nc1ccc(I)cc1)c1cn2c3c(cc(Br)cc3c1=O)CC2 33088986 XTIJZVUMGZNLML-UHFFFAOYSA-N 495.114 4.177 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cc(Cl)cc(Cl)c1 44873804 KKHBCXVIVYBZJY-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)N[C@@H](C)c1ccccc1C 57318522 QEUITELISHKWHA-VQTJNVASSA-N 455.599 4.307 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 58865270 FXJGICGBLUYCTA-QPJBPQEWSA-N 480.589 4.336 0 40 JIAB COc1cc2c(cc1CNC(=O)Cn1cc(C(=O)c3ccccc3)c3ccccc31)OCCCO2 64987041 WTEPFTTXOJKRAD-UHFFFAOYSA-N 470.525 4.359 0 40 JIAB CCN(CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(OC)cc1OC 79112551 LHAGLOVFEWBLOU-OAQYLSRUSA-N 474.399 4.486 0 40 JIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(OC)c1 95945227 AHEKBRFOEDXBDU-LJQANCHMSA-N 466.490 4.314 0 40 JIAB O=c1cccc2n1C[C@@H]1C[C@@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)C1 100165392 ZPYBVPBEQFEVHK-QZTJIDSGSA-N 478.000 4.044 0 40 JIAB CC(=O)Oc1ccc(C(=O)[C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 101034647 PPAQNPAUHBDQFS-FICKONGGSA-N 492.531 4.319 0 40 JIAB CCc1ccc(-n2nc3c4cc(C(=O)NCc5ccc(OC)cc5)ccc4[nH]cc-3c2=O)cc1 101282349 GVOJPCSUYOMGMS-UHFFFAOYSA-N 452.514 4.320 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1nnsc1NC(=O)N1CCCC[C@@H]1c1cccnc1 101377053 ICMLZPXSKIBTIW-GOSISDBHSA-N 480.550 4.121 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102087398 RUDNQOKDQKEMBZ-PKTBXOATSA-N 499.792 4.459 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 102354315 KDNZJEKZVUAXBB-NLCRGRMESA-N 470.525 4.062 0 40 JIAB COC(=O)/C=C1\CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936676 SBZVVTVTORTGPS-OEWMUHGGSA-N 474.638 4.438 0 40 JIAB COc1cccc(/C=C(\C(=O)Nc2ccccc2)C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c1 215733281 JOFJXQJDBRMYCW-NHFJDJAPSA-N 483.568 4.269 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223031140 VRUMYOICSADVOP-XMMPIXPASA-N 460.574 4.023 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 223985451 GIZDTSGTLQPYPC-QFIPXVFZSA-N 454.567 4.080 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)cc1Cl 224048773 FLMFBIKYFYBFLI-AWEZNQCLSA-N 458.967 4.394 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cc(C)ccc3C)S(C)(=O)=O)s2)cc1 224293731 BPBQZVJHKLUILX-UHFFFAOYSA-N 474.608 4.015 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2ccc3ccccc3c2)S(C)(=O)=O)cc1 224687568 DEBTWYAMAVMLDI-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)c1 225384404 PPPCPNNOYUPQPN-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1 225683474 ZCUUQOKZJPWFSN-LZYPDUGYSA-N 489.645 4.372 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 225736659 BCDNXLOWVRQIJS-UHFFFAOYSA-N 478.646 4.418 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCc3ccccc3)ccc2n1Cc1ccccc1Cl 225796538 DXYFVSASFQQGHH-UHFFFAOYSA-N 458.992 4.286 0 40 JIAB COc1ccc2c(CN3CCO[C@H](c4c(C(=O)N(C)C)sc5ncccc45)C3)cn(C)c2c1 257310170 UDYVABNRXONGQE-NRFANRHFSA-N 464.591 4.072 0 40 JIAB Cn1cc(CCC(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1 257335703 YLMHIHUAJULGRY-SANMLTNESA-N 487.044 4.097 0 40 JIAB COc1cccc(CC(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)c1 257337131 YRNMWOLCALUJHN-UHFFFAOYSA-N 464.606 4.328 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408640967 BUFVPXGICUTLHB-QZTJIDSGSA-N 489.355 4.417 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)cc2)CC1=O 408647185 WPIKZBZWFIWRDG-BAJOOJPFSA-N 474.557 4.133 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C 408649564 LHEPSLSBPGJDFV-OALUTQOASA-N 452.938 4.372 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408665967 ZTJFQSNHRQVMCF-ZWDAVXSWSA-N 450.922 4.086 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1OCC 408699302 WBFZULFJDOUUMR-UHFFFAOYSA-N 452.576 4.226 0 40 JIAB COC(=O)COc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 408813020 CUXIXIPVVCTQQG-MFOYZWKCSA-N 478.320 4.250 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408863446 RWEMJGOBMKBLMY-OCEWKHMESA-N 496.636 4.138 0 40 JIAB COc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 409058567 YVIWIILGCAWZOQ-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 409100616 QTBPHKJWZGXVEG-SVZNOHIVSA-N 477.542 4.186 0 40 JIAB Cc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1=O 409126488 OOZJMLAEGBNDMO-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Oc2ccccc2)cc1 409142570 AVRIYULILGUWJX-UHFFFAOYSA-N 461.337 4.158 0 40 JIAB CC(=O)c1ccccc1OC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409197456 FUZYLZBYVLSTFV-NZJUZQPCSA-N 465.505 4.075 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)O)cc3)C2=O)c1 409239602 ZNJANXDEAJKYLD-MOSHPQCFSA-N 461.499 4.159 0 40 JIAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@@H]4CCc5c(Cl)cccc54)CC3)cc2NC1=O 589668671 HFZWEWQPTOMEIY-VBKZILBWSA-N 467.953 4.351 0 40 JIAB O=C(Nc1nc2c(s1)CCN(Cc1ccccc1)C2)c1ccc2c(=O)n3c(nc2c1)CCCCC3 642593495 JYXQJAVZUKKMEO-UHFFFAOYSA-N 485.613 4.390 0 40 JIAB CC(C)(C)c1ccccc1OCC(=O)N1CCC2(CC1)CO[C@H]([C@@]1(C)CC[C@@H](C(C)(C)O)O1)C2 643551028 VEGYWHBTFYYXOG-VMODYCNZSA-N 473.654 4.469 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nn1c(COc2c(C)cccc2C)nc2ccccc2c1=O 716037 JXZDSDQYNGGXRZ-UHFFFAOYSA-N 457.530 4.358 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2cc1C 910613 GCKFYSFKVGSHSY-AREMUKBSSA-N 480.547 4.471 0 40 JIAB O=C(Nc1cccc2ccccc12)N1CCC(c2nc(=O)c3nnn(Cc4ccc(F)cc4)c3[nH]2)CC1 1238226 DEQOAIUWCGXBBJ-UHFFFAOYSA-N 497.534 4.267 0 40 JIAB COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCc5ccccc54)cc32)cc1 1355461 HAUCLMMGFIXSDH-UHFFFAOYSA-N 470.525 4.285 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)c2csnn2)c2cccc(C)c2C)cc1 1357356 YKYUFYZTEFWGDB-HSZRJFAPSA-N 476.558 4.461 0 40 JIAB C/C(NCc1ccccc1C(F)(F)F)=C1/C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O 1407464 WASFTWHGOMJLPR-LFIBNONCSA-N 471.357 4.371 0 40 JIAB CCOCCOC(=O)COc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1770164 SRJFUJPULURZJC-UHFFFAOYSA-N 463.280 4.306 0 40 JIAB biogenic Cc1ccc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)c(C)c1 1785958 DNHUFHREVVHLIB-UHFFFAOYSA-N 450.495 4.325 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCC(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1 2116429 PTYPEGMMARSAGF-UHFFFAOYSA-N 477.538 4.433 0 40 JIAB biogenic COC(=O)Cc1c(C)c2ccc(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)c(C)c2oc1=O 2146944 KSVMNVIUUPEDCG-UHFFFAOYSA-N 477.513 4.196 0 40 JIAB biogenic CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1OC 2649181 DAOSPTHHWGHWQW-UHFFFAOYSA-N 459.524 4.224 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cccc(Cl)c2)cc1 3115773 GRUHGYMGJMRVST-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1cc(C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)ccc1OCc1c(C)noc1C 3361828 NYTKMHRMUSVNTE-GOSISDBHSA-N 464.518 4.404 0 40 JIAB COc1cc(-c2cc(C(=O)Nc3cccc4c3C(=O)NC4=O)c3ccccc3n2)cc(OC)c1OC 3441654 MHLCMWVCQOLJFZ-UHFFFAOYSA-N 483.480 4.064 0 40 JIAB O=C(OCCOc1cccc(Br)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3523744 OPWJUTYSKZNRDM-UHFFFAOYSA-N 487.327 4.062 0 40 JIAB COc1cc2cc(CN(CCc3ccccc3C)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC 6444157 PEDJQYNXJKFZNK-UHFFFAOYSA-N 467.635 4.429 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1 8660848 IXEYZMYPWVJJRT-GJZGRUSLSA-N 486.619 4.174 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(N)n2)cc1 9152105 KCDREXXKZBATHO-UHFFFAOYSA-N 456.593 4.054 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(C)cc(C)c2)cc1Br 9237760 HNAVHUCEJFVIKZ-MOPGFXCFSA-N 488.411 4.372 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 9262414 RNWQQUYHJPNURM-ZEQRLZLVSA-N 471.513 4.066 0 40 JIAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 9317711 BHSJRFVFIQKXCW-LPHOPBHVSA-N 465.579 4.229 0 40 JIAB O=C(c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1)N1CCc2sccc2[C@@H]1c1cccs1 9335994 MWZHOQJBOLUFCV-HTAPYJJXSA-N 488.656 4.055 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccccc2F)cc1 9380933 LADZASUWDYLZLI-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(C)cc3)C2)c1 9380975 XBDUBGKYOVMSQY-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB COc1ccc(CCN(C)C(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc1OC 9463064 AJPVCXHJCLBPQJ-UHFFFAOYSA-N 483.615 4.213 0 40 JIAB CC(C)c1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)s2)cc1 9469484 CQNFJKVRIMPFLB-UHFFFAOYSA-N 499.662 4.431 0 40 JIAB CCOc1ccc(NC(=O)CSc2ncc(C(=O)O)n2-c2ccc(F)cc2)cc1OCC 9491006 XNSJYWQNDUYWTD-UHFFFAOYSA-N 459.499 4.238 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)s1 9493602 PVAIQGYIIFUZRF-UHFFFAOYSA-N 471.000 4.070 0 40 JIAB COc1ccc(OCCSc2nnc3n(-c4cccc(OC)c4)c(=O)c4ccccc4n23)cc1 9494926 NRWBANYFPYOUSJ-UHFFFAOYSA-N 474.542 4.222 0 40 JIAB Cc1ccccc1Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O 9519263 QWCMLAHCLALDQQ-OAHLLOKOSA-N 463.969 4.003 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)c3cc(C)n(Cc4cccs4)c3C)ccc12 9661935 QZFJZCKZLUWBCM-UHFFFAOYSA-N 465.527 4.434 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1C(F)(F)F 9664584 NJXAVRQBZVNBCZ-UHFFFAOYSA-N 484.496 4.066 0 40 JIAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc2ccccc2c1 9671068 HLMWAJVZHXCQDH-UHFFFAOYSA-N 451.592 4.262 0 40 JIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)c1ccc2c(c1)OCCO2 9672346 OEKOAZYZDLYQDP-CYBMUJFWSA-N 478.979 4.465 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)c(=O)n(-c2ccccc2)n1C 9712559 DVWCAVFJHJBOLL-KRWDZBQOSA-N 474.590 4.062 0 40 JIAB COc1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)c(OC)c1 9715136 ICCGMWJXQWAVEO-UHFFFAOYSA-N 497.411 4.139 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9796455 NZULKODFNYZGTF-NRFANRHFSA-N 469.541 4.177 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(Cl)cc2C)cc1 10277734 CGROHHRSFLYZPH-UHFFFAOYSA-N 478.058 4.144 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300647 GWWAJXUOLQGBGN-UHFFFAOYSA-N 496.585 4.171 0 40 JIAB C#CCOc1ccccc1[C@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10353208 GLSTYXSOJFJPCD-HSZRJFAPSA-N 458.543 4.344 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)CCCC3 12389551 UKIKLSZJHJDHPJ-UHFFFAOYSA-N 499.596 4.223 0 40 JIAB C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Br 12738305 WEFSGYIGGDYHHY-INIZCTEOSA-N 480.428 4.184 0 40 JIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N2CCCCC2)cc1 12786093 OJBWIICVKDPWPM-UHFFFAOYSA-N 473.595 4.138 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n([C@H](C)c2ccccc2)c1C 12786268 VCBOXIHKNCANKJ-HYBUGGRVSA-N 496.677 4.202 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 12794705 DIFOHEMTBBOKNZ-DEOSSOPVSA-N 470.635 4.467 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OCC 12813348 OKKOSHNKFMWNHV-UHFFFAOYSA-N 483.472 4.089 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)NCC(F)(F)F)cc1 12912157 NZCTYDNBSWJDDP-UHFFFAOYSA-N 491.491 4.056 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 13039464 POXUWCXPQOAFMR-SFHVURJKSA-N 492.542 4.056 0 40 JIAB COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3cc(C)ccc3C)cc2)cc1OC 13137451 RIFRCXNMWJLIBX-UHFFFAOYSA-N 455.532 4.365 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 13856255 OBRGFWRAJUTJMQ-UHFFFAOYSA-N 479.602 4.110 0 40 JIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccn(Cc4ccc(Br)cc4)n3)c12 13960970 UVQZGOOLHTXKHN-UHFFFAOYSA-N 465.355 4.414 0 40 JIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N1CCC(C(=O)N2CCOCC2)CC1 14249680 ACSWFFURSPCJCR-UHFFFAOYSA-N 481.543 4.143 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4cccs4)[C@@H]3C2=O)cc1 15999269 XVMJVXLULUFIIB-KEZOAJOQSA-N 468.534 4.349 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(Cl)cc1 16047827 LUEJNLNNPAZOEZ-UHFFFAOYSA-N 463.924 4.005 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 16992792 ITNHXQZEJAZBCA-IBGZPJMESA-N 494.548 4.166 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014947 BRWXNDOBXMNDAA-UHFFFAOYSA-N 494.491 4.264 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 20105571 ITKHPWLZCPTWBY-IERDGZPVSA-N 453.004 4.407 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20458493 BTEKCMYRXVTAQW-QGZVFWFLSA-N 479.440 4.177 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 20480955 BAPDXXUQVFSKSK-GFCCVEGCSA-N 494.919 4.019 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1ccccc1I 20611480 AOYMAHZPSWXHCU-UHFFFAOYSA-N 487.135 4.143 0 40 JIAB O=C(CN1CCCN(Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@H]1c1ccco1 22807734 OCDUFVKBMAPLSZ-QFIPXVFZSA-N 466.582 4.366 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1 22851307 XEUFAWDLJBPJPA-XMMPIXPASA-N 477.992 4.291 0 40 JIAB CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 24608653 UUOUSAGQUSZRSV-UHFFFAOYSA-N 450.988 4.308 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccc3c4c(cccc24)CC3)c1 24719011 TXIRGHVRHXHJLZ-UHFFFAOYSA-N 467.591 4.028 0 40 JIAB CCCN(CCC)Cn1nc2n(Cc3ccccc3OC)c(=O)c3ccccc3n2c1=S 24974300 XLIOQOUZGRJBHN-UHFFFAOYSA-N 451.596 4.317 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)N1CCc2ccccc21 26108834 PUUMCHGDWBXZSC-UHFFFAOYSA-N 453.391 4.125 0 40 JIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 26115793 UEZNSWUUOSCTSV-UHFFFAOYSA-N 462.593 4.012 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 28207343 KVDFAQAMULIZTE-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB COC(=O)[C@@H]1C[C@H](OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 28461930 PYDQMXRFUVDCHC-XAGHGKQISA-N 494.540 4.294 0 40 JIAB in-vivo COc1ccc2nc(-n3ncc4c3N=C(O)C[C@@]43C(=O)Nc4c(Cl)cccc43)sc2c1 32074279 FGQPUAAZPMKMPX-NRFANRHFSA-N 451.895 4.374 0 40 JIAB C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 32514940 XHNUWRGMLGTRIM-LJQANCHMSA-N 488.588 4.225 0 40 JIAB NC(=O)C1CCN(C(=O)c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 32832506 MXZHWRAUJNWZNR-UHFFFAOYSA-N 487.400 4.314 0 40 JIAB COc1cccc([C@H](NC(=O)CSc2nccn2-c2cccc(C)c2C)c2nccn2C)c1 32899743 HJGODXMVHKLTIW-QHCPKHFHSA-N 461.591 4.229 0 40 JIAB COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccccc1C 32984928 SPGGCFIRMITSFE-UHFFFAOYSA-N 496.972 4.224 0 40 JIAB COc1cccc(CNC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3S(=O)(=O)N2C)c1 33022331 HFRYMPUGFVEZHH-UHFFFAOYSA-N 468.962 4.059 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 33533950 QOEZYPAKJBGBJK-VZZQTLFRSA-N 493.799 4.368 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccccc2C(F)(F)F)cc1Cl 39986518 MSBMUJFBKYJBGY-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)N1CCCc2c(NS(C)(=O)=O)cccc21 40134599 YUHRNNNZKNHICE-GFCCVEGCSA-N 487.803 4.221 0 40 JIAB Cc1c(C(=O)NCc2cccc(Br)c2)nnn1-c1ccc(Br)cc1 51318000 NVXMJXQDNHVVQE-UHFFFAOYSA-N 450.134 4.031 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)C(F)(F)F)cc1 57270875 SZVLWVRDQRLDQO-NHCUHLMSSA-N 475.511 4.029 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)Cn2c(CSC)nc3ccccc32)CC1 60331346 UMVSPKMQQVAOSH-GOSISDBHSA-N 469.630 4.058 0 40 JIAB COC(=O)c1ccc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc1 62001743 WBOBPSCGFJYWSI-LHHJGKSTSA-N 453.491 4.074 0 40 JIAB biogenic COc1cccc(-c2csc3ncc(C(=O)Nc4cccc(Br)c4)c(=O)n23)c1 64787932 OQNAVDMUPQPSTC-UHFFFAOYSA-N 456.321 4.446 0 40 JIAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1ccc(C(F)(F)F)cc1 67218744 KPHUTQAMVJEGEY-UHFFFAOYSA-N 481.402 4.150 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1cnc2nc(N(C)Cc3ccccc3)sc2c1=O 67225822 IEWVAQHMHZKYIT-UHFFFAOYSA-N 453.955 4.090 0 40 JIAB Cc1cc2nn(CC(=O)N[C@@H](C)CCc3ccccc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226465 XZXKMYIJOBXOMI-INIZCTEOSA-N 483.494 4.023 0 40 JIAB COc1ccc(CCNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1OC 67261026 HXGYNKXBQUHFLD-UHFFFAOYSA-N 488.588 4.053 0 40 JIAB C[C@@H](C(=O)Nc1ccc2ccccc2c1)N1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1 70010439 LFBBIGAFQLYYAH-KRWDZBQOSA-N 457.530 4.093 0 40 JIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc5c(OC)cc(OC)cc5[nH]4)C3)cc2n1 72341285 QIVBNIIKZMZWQT-CYBMUJFWSA-N 487.482 4.439 0 40 JIAB CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)C(CC)CC)cc4s3)nc2[nH]1 102621453 YSMNJXPWHKNNRQ-UHFFFAOYSA-N 456.597 4.257 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 222668546 LUSHCQLUKLMCDD-INIZCTEOSA-N 494.373 4.002 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 222761703 BDUDBTZBSUJBSM-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)[C@@H](CC)C(=O)NC)c(Br)c1 223092704 YJUTZIZSQBGPDH-FQEVSTJZSA-N 461.400 4.252 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1C(C)C 223346469 WLDJUDFEOZJGEG-QRQCRPRQSA-N 481.014 4.185 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223579926 CJWSFYLEVSZJKR-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2F)cc1 223988797 YZDPCIGJNWRREV-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224385442 PAAYGIVBMOWMBL-FQEVSTJZSA-N 488.650 4.121 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccc(F)c(F)c1 224891531 ZRMDJNVHMMURJH-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)NC(C)(C)Cc1ccccc1)CN2S(=O)(=O)c1ccccc1 225186591 ALNAKEVNRHZPQM-XMMPIXPASA-N 464.587 4.089 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@H](C)C(=O)NC(C)C)c1 225661702 JBYGKAUCNCPUOP-OAHLLOKOSA-N 497.817 4.432 0 40 JIAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(COc3ccc(F)cc3)n2)c(OC)c1 257244266 IKPPZAUKOBMKRL-OAQYLSRUSA-N 453.470 4.252 0 40 JIAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(CCc3ccc(F)cc3)n2)c(OC)c1 257343809 ZUMWMCSHIKVBJE-JOCHJYFZSA-N 451.498 4.458 0 40 JIAB CC1(C)C[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 260802938 SCVYIWHEKXKVCY-OXJNMPFZSA-N 462.999 4.159 0 40 JIAB COc1ccccc1CN1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@H]12 306130443 JGLFXZDYJLEOSF-ABYGYWHVSA-N 485.632 4.072 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cccc3C(C)C)C2)cc1OC 408553817 QQJHHYBQIKLWLM-SFHVURJKSA-N 460.596 4.175 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5)C4)cc3C)C(=O)[C@H]2C1 408654740 GMXHGCDCLVNZSO-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667923 QOZMCFZRQMNFSI-ZTFGCOKTSA-N 499.350 4.408 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 408706109 VJSFFRNOLSQFGQ-UHFFFAOYSA-N 458.367 4.137 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1 408713361 VHKDFOVVHJRCEF-UHFFFAOYSA-N 474.604 4.307 0 40 JIAB CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 408778195 QRWKSFSOGDXRIJ-UHFFFAOYSA-N 468.575 4.096 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409054846 OCMBGFCHKXTLLH-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1cccc2ccccc12 409114221 GMHGYRKEJCFDLC-UHFFFAOYSA-N 460.555 4.378 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 409120428 VVAQXVCLXIBOBI-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB O=C(Cn1ccnc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643569779 DEBVCGBDAPNEQC-UHFFFAOYSA-N 487.648 4.195 0 40 JIAB Cc1nccn1CCCNC(=O)c1ccc2c(c1)CNCCCCCCCN2C(=O)C(C)C 643583777 LJJLSJVZTWGMRY-UHFFFAOYSA-N 453.631 4.054 0 40 JIAB COc1cc(CN2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)ccc1C 1549174674 PLKHAJQEQMEVII-RUZDIDTESA-N 463.622 4.074 0 40 JIAB CCCOc1ccc(CN2Cc3ccccc3N(C(C)=O)CC[C@H]3CC[C@@H](C2)N3S(C)(=O)=O)cc1 2037949649 KVAAFGXDEIJGJV-RPBOFIJWSA-N 499.677 4.027 0 40 JIAB COc1ccc(N[C@H]2CSC3(C2)CN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C3)cc1 2056224338 YSNMQNSSMPNVQR-QGZVFWFLSA-N 453.029 4.326 0 40 JIAB C/C(Cl)=C/CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1 674589 ILBOKBKKRWRYIJ-LGMDPLHJSA-N 466.994 4.228 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccs3)C2=S)cc1 1077783 WESDLLYGALPGBM-FQEVSTJZSA-N 469.563 4.427 0 40 JIAB CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Br)c2)C1=O 2126131 YLIGSTZPHKJIQZ-SIKLNZKXSA-N 452.352 4.025 0 40 JIAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 2136742 SNHLIUXZWSSJAM-CXUHLZMHSA-N 469.563 4.177 0 40 JIAB CCOC(=O)C1=NN(c2cccc(Cl)c2)C2=NC(C)=C(C(=O)OC)[C@H](c3ccc(C)cc3)N12 2181286 PIXDSRIWMXQRNU-FQEVSTJZSA-N 466.925 4.205 0 40 JIAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2ccccc2c1=O 2619626 UMJRNJFANJNHCJ-HOTGVXAUSA-N 488.009 4.084 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3cc(Cl)ccc3c2=O)cc1 2644664 HKVOYQDYMIYQRA-UHFFFAOYSA-N 490.972 4.425 0 40 JIAB O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)Nc1ccc2c(c1)CCC2 2653054 SRPXLKHQMKAQMK-UHFFFAOYSA-N 486.496 4.050 0 40 JIAB COc1cc(CCC(=O)OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(OC)c1OC 3221306 SEPXHXKCXNJKKT-UHFFFAOYSA-N 475.847 4.499 0 40 JIAB CC(=O)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 3242493 LLPGCKQKQVWSPS-UHFFFAOYSA-N 472.950 4.385 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 3381664 GIPCYRPNLYRSQF-CQSZACIVSA-N 463.494 4.316 0 40 JIAB CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 6190747 WYXDQWJUIGAMBJ-FGZHOGPDSA-N 454.567 4.007 0 40 JIAB O=C1c2cccc3cc(Br)cc(c23)C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2 8430365 SFHIJXGZMYIULY-UHFFFAOYSA-N 453.336 4.446 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(OC)cc3c2=O)cc1 8599857 IJKZZNXKBQTTKR-UHFFFAOYSA-N 484.508 4.171 0 40 JIAB aggregator CCOCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@]12C(=O)N(Cc1ccccc1)c1ccccc12 8915547 VBQGUWVOYVQSQS-SSEXGKCCSA-N 494.547 4.466 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1C[C@@H]1CCCO1 9192506 GNJVMZOECBQQQE-HNAYVOBHSA-N 458.283 4.419 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(OC)c2)cc1 9238009 MRPJJUMIGYLEND-VXKWHMMOSA-N 473.558 4.360 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3CCc3ccc(F)cc3)cc2N1 9255081 ILBLBRXDSQSEOT-UHFFFAOYSA-N 489.528 4.084 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)cc1 9669598 MPAWHTIVSKXTED-AREMUKBSSA-N 498.645 4.442 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3ccnc3)cc2)nn1 9712896 APYANOQJVQAQRO-UHFFFAOYSA-N 459.531 4.237 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c1 9728466 DQGOXOSJIYDQRI-SFHVURJKSA-N 451.914 4.121 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 9877593 VEANIHLDPVSAMA-RUZDIDTESA-N 492.597 4.433 0 40 JIAB Cc1cccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9973788 PHLHPVWAFUTEHR-PKTZIBPZSA-N 475.497 4.086 0 40 JIAB CCN1CCN(c2ccc(NC(=O)Cc3csc(COc4ccc(F)cc4)n3)cc2)CC1 10895126 WESBOQCGDKGTCY-UHFFFAOYSA-N 454.571 4.184 0 40 JIAB COc1cccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c1 11121244 QAHBQWSOWKWOTD-UHFFFAOYSA-N 473.348 4.272 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccccc3)n2CCOC)c1 12353230 USICXSCRUVYIHG-UHFFFAOYSA-N 456.568 4.120 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3ccc4ncsc4c3)c(C(=O)N3CCOCC3)sc2n1 12528036 NCRCZHBZWNWCFI-UHFFFAOYSA-N 452.561 4.248 0 40 JIAB CCCOc1ccc([C@H]2NC(=S)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)cc1OC 12553251 AXJBISVNDMFCHB-JOCHJYFZSA-N 456.564 4.375 0 40 JIAB Cc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1 12629696 VLOPGAIAVOOLFP-GTWFGUSFSA-N 450.563 4.333 0 40 JIAB COc1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)cc1S(=O)(=O)N1CCCCC1 12684964 COWGOIOAEXQBHB-UHFFFAOYSA-N 499.614 4.436 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1cccc(NC(C)=O)c1)CC2 12797089 CIOKEVIDPSGWOJ-MHZLTWQESA-N 459.546 4.248 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCSc4c(F)cccc43)ccc2Cl)C[C@@H](C)O1 12799340 MMBCWLIUDWEMHX-LPMFXHHGSA-N 499.029 4.244 0 40 JIAB Cc1ccccc1CN1CCN(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)CC1 12909961 ZSONBJYOBAZAJL-UHFFFAOYSA-N 453.637 4.086 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN(C)CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1 13013959 KQBCEHFNFPKFHJ-UHFFFAOYSA-N 478.496 4.347 0 40 JIAB COc1ccccc1-c1nc(CN2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cs1 13031606 AAZJNGFKBOKOHT-UHFFFAOYSA-N 497.564 4.344 0 40 JIAB CN(C)C1(CNC(=O)Cc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CCCCC1 13108537 JFHSNBPLOQAUIA-UHFFFAOYSA-N 497.583 4.429 0 40 JIAB O=C(NCCCC[C@@H]1CCCN(C(=O)c2ccc(Br)cc2)C1)C(=O)Nc1ccccc1 13370698 VQTSXUKXHJWJQC-GOSISDBHSA-N 486.410 4.227 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 13505677 SNFLZVXPSLPNCW-XMMPIXPASA-N 498.605 4.494 0 40 JIAB O=C(c1cccc(Oc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13525563 DMPWUDUFWLRQPD-UHFFFAOYSA-N 456.951 4.279 0 40 JIAB CCCCOc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1 13579013 VHBFFXCPRIAOLD-PKTZIBPZSA-N 494.544 4.267 0 40 JIAB CCN(CC)C(=O)[C@H]1CCCN(C(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)C1 13579612 QQSDWZOXOVKGLC-GPXZHFRMSA-N 472.589 4.046 0 40 JIAB CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(Br)cc2)NC(=S)N1c1ccccc1 13686992 KMMGSYPXFJASAK-HXUWFJFHSA-N 472.408 4.018 0 40 JIAB CC[C@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1cccc(Cl)c1)S(C)(=O)=O 13712536 JOBKYKQOBOOJOM-MRXNPFEDSA-N 485.027 4.250 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3[C@H]2c2c(C)n(C)c3ccccc23)cc1OC 13943816 GUKBWHKRJYQQOZ-LJAQVGFWSA-N 497.595 4.408 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 14165625 MYHCOSYFPHLGNS-JOCHJYFZSA-N 482.537 4.262 0 40 JIAB C=CC(C)(C)[C@]12C[C@@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3[C@H]1N(C(C)=O)c1ccccc12 14855767 XTLQWSBGQKPGCF-MSWWQVMBSA-N 468.557 4.087 0 40 JIAB biogenic Cn1c(=O)c2c(-c3cccc(Br)c3)n(-c3cccc(C(F)(F)F)c3)cc2n(C)c1=O 15109368 KAMNGKKNFPGILL-UHFFFAOYSA-N 478.268 4.476 0 40 JIAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 16035733 GUQDGKYRLKUIGN-UHFFFAOYSA-N 464.758 4.312 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 16096980 JDLZTDUYGHOXJF-UHFFFAOYSA-N 464.421 4.487 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1Cl 16692565 PVKSDEYULLLHIF-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc(NC(=O)CSc2nccn3nc(-c4ccccc4OC)cc23)c(OC)c1 16842093 UPHYTPKIJATFHL-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903285 XFHTYXSALUDUQF-DENIHFKCSA-N 459.521 4.444 0 40 JIAB COCCNC(=O)c1ccc2c(=O)n(CCC(C)C)c(SCC(=O)c3ccc(C)cc3C)nc2c1 17025763 YSRNKWNVIKZBQL-UHFFFAOYSA-N 495.645 4.411 0 40 JIAB Cc1ccc(NC(=O)[C@H](Sc2nnc(CCC(N)=O)n2CC(C)C)c2ccccc2)cc1 17274569 KJHCGAKMQBCPMQ-JOCHJYFZSA-N 451.596 4.133 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2ccccn2)cc1 19932055 BEPWUOYQNCUCDR-VWLOTQADSA-N 486.959 4.346 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc12 19940856 JLKOWTWJZOHCRL-HHHXNRCGSA-N 497.647 4.154 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@H](c1ccc(OC)cc1OC)C3 19957418 VRANEUHJSPVMSR-QGZVFWFLSA-N 473.529 4.481 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1 20015041 MPRHZJBGLLLJNI-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20098626 SXGVPWBSDOQTOM-SANMLTNESA-N 499.619 4.002 0 40 JIAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CN2CCc3ccccc32)cc1 20461865 ZFPFQGOGKJQICM-QHCPKHFHSA-N 455.558 4.410 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1C 21786356 JTLZTCNINOXHFZ-HXUWFJFHSA-N 458.967 4.441 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(OCc3ccccc3)cc2)c1 22229921 IZUVVTCZTIFUEP-DEOSSOPVSA-N 480.586 4.374 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C)c(I)cc1C 22706230 UCGYOFMAFZFDMS-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)Nc1ccccc1Cl 22835836 KORJLDWFQOUWLV-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854828 LUVMZQUCELJVJP-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NS(=O)(=O)c2ccc(F)cc2)CC1 23182145 JYIHYNKMUQPQIY-MHECFPHRSA-N 489.638 4.126 0 40 JIAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccc(NC(=O)c2cccs2)c1 24029108 OCQQVLBADCLVMJ-UHFFFAOYSA-N 463.540 4.301 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CN3CCOCC3)cs2)cc1 24334093 AKBDYKQYBUZJQP-UHFFFAOYSA-N 475.574 4.089 0 40 JIAB O=C(c1ccc(I)cc1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 24745875 UAFQCKFHMWVHMK-UHFFFAOYSA-N 495.320 4.370 0 40 JIAB O=C1CCc2cc(C(=O)COC(=O)C3=NN(c4ccccc4)[C@H](c4ccccc4)C3)ccc2N1 25051967 LOXYAQJYEXDDNG-DEOSSOPVSA-N 453.498 4.305 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1 27571019 ZTBRBRZHKBUWMY-MTJSOVHGSA-N 476.460 4.204 0 40 JIAB COc1ccc([C@@H](NC(=O)CSc2ncnc3sc(C)c(C)c23)c2nccn2C)cc1 29132514 KMSDFNFQVIYJJW-LJQANCHMSA-N 453.593 4.048 0 40 JIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 31031908 IMLBPNCJZFFGNA-UHFFFAOYSA-N 452.532 4.147 0 40 JIAB O=C(CN1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCOCC2)cc1 31788538 UBMZOMZBSWYYAK-JOCHJYFZSA-N 491.419 4.262 0 40 JIAB O=C(Nc1nc(-c2ccc(I)o2)ns1)c1ccc(Br)o1 32594193 IJIVUMRGDVUFEX-UHFFFAOYSA-N 466.054 4.011 0 40 JIAB CCc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cnn1-c1ccccn1 32913743 MVPWOBDKQBVDHH-LJQANCHMSA-N 497.555 4.116 0 40 JIAB CCOc1ccc(-c2cc3c(N4CCC(C(=O)NCCc5ccccc5)CC4)nccn3n2)cc1 33266604 PVKFSSAUCVFALU-UHFFFAOYSA-N 469.589 4.370 0 40 JIAB COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 33765872 ADTVPIYXVHHORH-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(F)cc2)cc1Cl 35372931 ZGGWEINBTMGZLO-UHFFFAOYSA-N 474.989 4.483 0 40 JIAB CC[C@H](NC(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1)C12CC3CC(CC(C3)C1)C2 36063235 KCJHESHSDVKSRZ-KNBKFLTOSA-N 483.472 4.424 0 40 JIAB Cc1cc(SCC(=O)N2CCC[C@@H](C(=O)Nc3nccs3)C2)c(C)cc1Br 40148983 WMHXQCKXJXTOBC-CQSZACIVSA-N 468.442 4.492 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC 40288390 RUJJITPMRWLFEM-RTWAWAEBSA-N 451.548 4.326 0 40 JIAB COc1ccc(C(=O)N2CCO[C@H](c3ccc(Br)cc3)C2)cc1Br 48363957 FDRRESAUMWXBMO-KRWDZBQOSA-N 455.146 4.434 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1 57488888 HHOHRTBDPYXJOC-UHFFFAOYSA-N 469.563 4.312 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)cc1S(=O)(=O)Nc1ccccc1Cl 60335467 INMGVAFMYOHZNN-KRWDZBQOSA-N 475.998 4.036 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(SC)c3)Oc3ccccc32)cc1 64986306 CQKJOMDOCKWZPJ-JOCHJYFZSA-N 470.572 4.012 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1cc(F)ccc1Cl 67218180 SRHXEAFYCYYKQI-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)c(Cl)c1 67218398 CDQCYXNNCDNKBR-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5Cl)nc34)n2)cc1 67219107 GLJMFJNLTPLHJA-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 67689528 KKHJKHHEBBEPBW-UHFFFAOYSA-N 479.583 4.218 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2ccsc2c1=O 67689818 LFDQGMBOAUJVOZ-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB CC(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccccc4C(F)(F)F)c3)c2)n1 71768504 UHBQJJFBGGKQDH-UHFFFAOYSA-N 456.428 4.390 0 40 JIAB COc1ccc(Cl)cc1-c1nn(CN2CCC(NC(=O)CCc3ccccc3)CC2)c(=S)[nH]1 83962558 DJMAWMOIIMFPKK-UHFFFAOYSA-N 486.041 4.441 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@H]3C2=O)cc1 101086232 OGQKTNZLJNMBCX-RTBURBONSA-N 495.337 4.116 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 102843860 NKEZYWTWEOVIMM-XPWALMASSA-N 492.915 4.186 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)CCc3ccc(-c4ccccc4)o3)cc2)c1C 105334312 JDCRODUBLGQDSY-SOYKGTTHSA-N 465.531 4.345 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccc(C)cc1 205868745 TXSJIZIOPRPPRD-HYARGMPZSA-N 466.559 4.241 0 40 JIAB COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C1/SC(=O)N(CC(=O)N2CCOCC2)C1=O 214664152 RSMJTXFOPGSVDO-FSJBWODESA-N 496.629 4.058 0 40 JIAB CCCCCOc1ccc(N2C(=O)C[C@H](SC(=S)N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1 215693064 UHASNIMCJOYOFR-MDZRGWNJSA-N 450.626 4.015 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223070132 CAJKYMQOBQBHLR-VWLOTQADSA-N 464.993 4.285 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 224394672 LVBGTTKEXDUQCI-HXUWFJFHSA-N 453.366 4.324 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2OC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224759321 VTCCEWVZNBKIEB-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB Cc1cc(Cl)ccc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224767505 MFNGRKLZUTVKFM-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c1 224834379 WATOWVOXSDIOOV-NWVWQQAFSA-N 464.591 4.256 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(C)(=O)=O 225033552 MVHAJEHHSWKJHW-UHFFFAOYSA-N 481.599 4.127 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(Cl)cc2)cc1OC 225114680 DPPOEJNRSKMNMS-HKWRFOASSA-N 486.977 4.385 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC(C)C)cc2)cc1OC 225478410 SVVGCLGPKISNNA-QNGOZBTKSA-N 450.491 4.494 0 40 JIAB Cc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001834 KDORFTKUYXCLOH-SFHVURJKSA-N 457.619 4.338 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@@](C)(Cc2ccccc2F)O3)c1 257216747 CVWVVCDIMYHQGR-GDLZYMKVSA-N 491.559 4.469 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccnc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408561628 UHLJGWYGAZKIBL-UHFFFAOYSA-N 466.346 4.128 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c(C)c1 408666715 ROHLQFAFUXUZQM-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O 409014975 QSHHUUOBTCLTRG-KBVGCWLLSA-N 472.357 4.234 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2C)cc1 409159535 NIZNRFSKHLKVJP-UHFFFAOYSA-N 468.579 4.343 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1ccccc1C 409202461 SNFUDHSZQVMSGA-HMAPJEAMSA-N 471.513 4.114 0 40 JIAB COC(=O)C[C@H](c1cccc(F)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524729469 VGPARQFWSCQXHZ-WXTAPIANSA-N 481.476 4.163 0 40 JIAB biogenic CCOc1cc2nn(-c3cc(C)c(I)cc3C)nc2c(Br)c1N 575414839 ZWWMLTRSAPRVKO-UHFFFAOYSA-N 487.139 4.385 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1ccnc1C 585271832 OXIWFDRBJMSMFD-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2ccc(F)cc2)CN(C(=O)C2CCCC2)CCO1 585287601 ZGCJGESSASQYSI-MHZLTWQESA-N 468.569 4.041 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(F)c(F)c2)CN(C)C(=O)c2cccc(c2)OCC1 2037988942 OHODOYDVJHAUDL-MUUNZHRXSA-N 499.602 4.483 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccco3)c2=O)=N1 680777 GYQNLEAODZRPFB-PZHBDVNGSA-N 475.957 4.120 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 884043 FHUHXJWBUKNQGI-QHCPKHFHSA-N 465.619 4.155 0 40 JIAB CCN(CC)c1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c(=O)oc2c1 900901 CZEAWWVDYCANGF-GOSISDBHSA-N 497.617 4.312 0 40 JIAB COc1ccc(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccccc3F)n2)cc1 929214 PEPGNEXSJDYOST-UHFFFAOYSA-N 455.555 4.327 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C(=O)OCC)cc2)C3=O)cc1 1435534 BKMRVMYJPXUYJT-UHFFFAOYSA-N 486.480 4.093 0 40 JIAB O=C(COC(=O)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12)Nc1cc(Cl)cc(Cl)c1 3364701 QVUPVFIVSGIVLC-DYESRHJHSA-N 483.348 4.205 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 6146820 MNYDTXFGRWCJIK-UHFFFAOYSA-N 450.925 4.226 0 40 JIAB CCc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4c(=O)n3CCCO)n2)cc1 8705435 UQXUQNMJIZROFJ-UHFFFAOYSA-N 480.615 4.196 0 40 JIAB COc1ccc([C@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 8707633 VHSYTDFQNLEGBY-HSZRJFAPSA-N 467.363 4.483 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)c(F)c2)cc1 8810876 ZGYYVZVMCGDZEY-UHFFFAOYSA-N 460.458 4.195 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 8861999 MNALZBOGDWAVOE-UHFFFAOYSA-N 456.546 4.022 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 8985892 TWLMFXOHNBFSTN-UHFFFAOYSA-N 498.608 4.031 0 40 JIAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)Nc1ccc(N2CCOCC2)cc1 9056544 FIEIYXGIFDEVCS-UHFFFAOYSA-N 480.977 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(C)cc3s2)cc1 9065880 LTOLBZPPKJNNAO-SIKLNZKXSA-N 499.658 4.278 0 40 JIAB COc1cc(-n2c(=O)c3ccccc3n3c(-c4ccc(Cl)cc4)nnc23)cc(OC)c1OC 9264127 CCSCSBSKYYODMB-UHFFFAOYSA-N 462.893 4.380 0 40 JIAB CCOc1ccc(C[C@]2(CCc3ccncc3)C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 9309627 BQSGIADYAAUIPM-AREMUKBSSA-N 461.493 4.064 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2c(C)cc(C)cc2C)c(OC)c1 9339493 RNRMEKMLPBPERM-UHFFFAOYSA-N 472.563 4.052 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1cccnc1 9379376 KMJOTCGZPFDEMG-QHCPKHFHSA-N 471.586 4.330 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3OC)scc12 9381401 UKZIGZIGFKMISV-UHFFFAOYSA-N 493.541 4.202 0 40 JIAB Cc1c(C)n(-c2cccnc2)c2ncn3nc([C@H](CC(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9418685 ZVZPXPPMUYHLKS-NRFANRHFSA-N 479.544 4.463 0 40 JIAB Nn1c(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)nnc1-c1n[nH]c2c1CCC2 9449326 JQEMRLRNFFDHOW-UHFFFAOYSA-N 496.021 4.446 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1 9489326 GSKYMICLYAXHFL-ZWKOTPCHSA-N 483.565 4.110 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N(c2ccccc2)c2nc3ccccc3s2)cc1 9593569 VWGVIBLAUKNVEH-UHFFFAOYSA-N 494.598 4.240 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CC[C@H](C)C2 9599741 CQTTXYKPIXWMER-INIZCTEOSA-N 489.663 4.050 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc(C)c(C)n1CC(C)C 9790790 YVIPLXHNACYSDD-UHFFFAOYSA-N 494.683 4.070 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SC[C@@H]3CCCCO3)n2-c2ccccc2)c1)N1CCCC1 9870784 AIRYJVDBFHNIGK-NRFANRHFSA-N 484.647 4.380 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1C 9974252 LZXPKZMKSOVNPP-MRXNPFEDSA-N 471.406 4.028 0 40 JIAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 10220706 BWPAIEXFJXFOHJ-UHFFFAOYSA-N 472.910 4.056 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10323935 MZLLDAIOPFBPMZ-UHFFFAOYSA-N 473.378 4.273 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2cccc(OC(C)C)c2)S(C)(=O)=O)cc1Cl 10327956 WLJFLNOUICNTCT-UHFFFAOYSA-N 454.976 4.321 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)c3ccccc3[C@H]2c2cn(C)c3ccccc23)c(OC)c1 12362973 MXYLWSXPYBFIAN-SANMLTNESA-N 455.514 4.379 0 40 JIAB CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)c1 12414588 OWNIBYBTUYRSEK-UHFFFAOYSA-N 496.035 4.017 0 40 JIAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)N1CCN(c2ccccc2)CC1 12481983 NBLPSERGUHFKOJ-GOTSBHOMSA-N 490.673 4.474 0 40 JIAB biogenic,in-vitro COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)N[C@@H]1c1ccc(O)c(OC)c1 12557378 PZUJTCMMPGVJAW-GOSISDBHSA-N 452.454 4.302 0 40 JIAB Cc1ccc(-n2c(CCC(=O)OCC(=O)NC3CCCCCC3)nc3ccccc3c2=O)cc1 12565648 PDQHUPJIULMZNM-UHFFFAOYSA-N 461.562 4.009 0 40 JIAB COc1ccccc1NC(=O)c1ccc(N[C@@H](C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1 12607746 JYYOVBCNBNIGDE-NRFANRHFSA-N 472.589 4.092 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)NCCOc1ccc(Cl)cc1 12632720 LRWCHGRYZLWSSL-UHFFFAOYSA-N 486.041 4.194 0 40 JIAB C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@@H]2C)cc1)c1nc2ccccc2c(=O)[nH]1 12673306 CLYQAAHPZKPGBF-BZSNNMDCSA-N 463.534 4.009 0 40 JIAB Cc1ccc(C)c(Sc2ncccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 12688011 LFVCAWXBGQIAJE-UHFFFAOYSA-N 497.642 4.431 0 40 JIAB C[C@H]1CN(Cc2csc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)n2)C[C@@H](C)O1 12731573 KTWTXLKVGILMFC-GASCZTMLSA-N 456.593 4.318 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N[C@H](C)c1ccc(Cl)cc1 13030275 GCBWQMSKTUYBAZ-CQSZACIVSA-N 452.780 4.159 0 40 JIAB CCOc1cc2c(cc1CNC(=O)Cn1cnc3scc(-c4cccs4)c3c1=O)O[C@@H](C)C2 13113185 AFAMEWXYTHMENB-AWEZNQCLSA-N 481.599 4.225 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496296 WWABWGHGIOJQSR-XMMPIXPASA-N 485.592 4.382 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccc(F)cc2)cc1 13501779 ZVIBKPACNYYAMI-HSZRJFAPSA-N 498.580 4.309 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H](Sc1nnc(O)nc1O)c1ccccc1 13638198 JVNSIHPIKIEJFI-ZDUSSCGKSA-N 456.833 4.427 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(Br)cc2)cc1 13674254 LOVZJQCSMILPLA-KRWDZBQOSA-N 495.439 4.302 0 40 JIAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13682900 RSEGGULWSDFZAG-KRWDZBQOSA-N 485.433 4.202 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 13686384 QOSRWKDECPYMMZ-JOCHJYFZSA-N 475.586 4.072 0 40 JIAB CC[C@@H](C(=O)Nc1cc(OC)c(Cl)cc1OC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716752 NIEZTWWLQGJLBI-SFHVURJKSA-N 454.976 4.157 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 14242337 JIYMOAUAIKKTRP-JXMROGBWSA-N 464.569 4.165 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)c1cccc(NC(=O)c2cccs2)c1 15100466 IBLSFCBGZGDYRA-UHFFFAOYSA-N 483.493 4.093 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CC[C@H](C)C2 15946851 WEOGDHHDXIXTQH-AWEZNQCLSA-N 478.014 4.058 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(=O)NCC1CCCCC1 16044367 DIPNLEQSDRNYFE-QGZVFWFLSA-N 493.025 4.407 0 40 JIAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(-c2cc(C)on2)c1C 16047027 BMAOTLKQIVCBQH-KRWDZBQOSA-N 494.592 4.430 0 40 JIAB O=C(CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1)NCc1ccco1 16206949 IZOOVQCCMABFIN-UHFFFAOYSA-N 477.951 4.284 0 40 JIAB O=c1/c(=C\c2ccc(-c3ccc(Cl)cc3)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 16734336 OHJKGQDGASRKDQ-ATASCALFSA-N 463.902 4.125 0 40 JIAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1 16735801 KJMUNPPIBVUMLX-JCMHNJIXSA-N 481.537 4.210 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2c(-c3ccccc3)c[nH]c2c1=O 16840862 NPGCJBCDQYSMAD-UHFFFAOYSA-N 469.364 4.422 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4ccc(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19221845 XFQWVSRYEVYHMA-RUZDIDTESA-N 485.636 4.106 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)CC 20080625 QUHVZRHPNJKSKD-DEOSSOPVSA-N 490.608 4.288 0 40 JIAB C[C@H](C(=O)NCc1ccccn1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O 20466575 NPUWURZQDBKWRG-CCDHNYAISA-N 469.670 4.222 0 40 JIAB biogenic,in-vitro COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20492345 OWBMQISBPHNWFN-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc23)cc1 20574206 HWKWORMGQCLOHB-VWLOTQADSA-N 493.972 4.267 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)cc1Br 21974775 ZGJAJFUMQHNAOP-UHFFFAOYSA-N 466.357 4.107 0 40 JIAB COc1cc(C(=O)N[C@H](C)CCc2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253732 HFPPHBJQKRNWQG-HXUWFJFHSA-N 496.629 4.421 0 40 JIAB C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)N(Cc1ccccc1)CC(F)(F)F 23297570 OXEWAOSMZDDXIR-OAHLLOKOSA-N 486.487 4.020 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@@]3(C)CCS(=O)(=O)C3)c2c1C 24984130 PMMZJEULNQPXJA-QFIPXVFZSA-N 491.660 4.458 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1NS(=O)(=O)c1ccc(F)cc1 25122814 ZYLVZBCSQYUQBB-UHFFFAOYSA-N 457.439 4.135 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccsc3)CC2)c1 32774196 NXLVVQQLVFVDDC-UHFFFAOYSA-N 490.050 4.185 0 40 JIAB Cc1cc(SCC(=O)Nc2ccc(Br)cc2)nc2ccc(S(=O)(=O)N(C)C)cc12 33087800 NCAOWYAHXCVXRR-UHFFFAOYSA-N 494.436 4.287 0 40 JIAB COc1cc(OC)cc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)c1 33262463 ZRCJNLVZWBVZMI-UHFFFAOYSA-N 450.476 4.232 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 33664148 QKRCFSWMRGILEI-NSHDSACASA-N 482.368 4.483 0 40 JIAB C=CCOc1c(Br)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1OC 35330756 ABIAJTUQEIGZEB-RIYZIHGNSA-N 461.268 4.118 0 40 JIAB CN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)c1ccccc1 40023620 XSIBQRSOCWZJDP-UHFFFAOYSA-N 464.952 4.022 0 40 JIAB CSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)n1 41156886 SMUYVMTVHADWHD-IBGZPJMESA-N 454.983 4.449 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccc1 44792293 SHSJBQOIURKAAF-UHFFFAOYSA-N 461.008 4.444 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c1 57333633 CVVPWOWKNGKHIY-GQCTYLIASA-N 465.333 4.277 0 40 JIAB CCCc1nnc2c(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n12 57522649 DWFBUYQLFLLPSB-UHFFFAOYSA-N 463.847 4.308 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c12 57643357 NKMWZYKGXJWLEC-UHFFFAOYSA-N 474.565 4.274 0 40 JIAB CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)c1ccccn1 73633072 IXYYCYGMYFOPNT-PKTZIBPZSA-N 496.608 4.345 0 40 JIAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 100909483 OEWMXYGELZCKAY-ZVDOUQERSA-N 457.921 4.443 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C 107873111 ZAUBWWSYEMOHIK-ZDUSSCGKSA-N 461.950 4.138 0 40 JIAB COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)[nH]c(=O)c1C#N 108214621 QDCIDQCJAPYLHV-ZZXKWVIFSA-N 455.810 4.083 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)NCCSCc2c(Cl)cccc2Cl)cc1 216245585 YOVBPDCMRAQOQM-UHFFFAOYSA-N 459.420 4.332 0 40 JIAB Cc1cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)ccc1Br 222929432 JLJSWBSJRBSUMY-INIZCTEOSA-N 479.440 4.280 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1I 223450096 WVDQVWPREPENKI-RTBURBONSA-N 489.386 4.199 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 223657038 DVVOUDQSIWHGCC-FQEVSTJZSA-N 493.069 4.375 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 223681781 VDSWTZASAHLFKG-NHCUHLMSSA-N 458.946 4.200 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)CC(C)(C)C)c2ccc(F)cc2)cc1OC 223845947 HCSHUYYCUMKHFW-UHFFFAOYSA-N 480.602 4.369 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)/C(=C/c1ccco1)c1ccccc1 224356954 JLJCWHHHZIJJMT-LKUDQCMESA-N 480.586 4.190 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccc(F)cc1 224756365 VQAWYDSOFCRZRI-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)cc1Cl 225394699 MPJGSZBSOCQWJH-UHFFFAOYSA-N 493.076 4.133 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 225548358 JIESACMLWSYRDN-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)s1 225875170 QEDYXDOLRAAUHZ-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB COc1cccc(N(CC(=O)N(C)Cc2ccccc2F)S(=O)(=O)c2cc(C)ccc2OC)c1 226058668 ZAVPHEUARUNGCR-UHFFFAOYSA-N 486.565 4.005 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)cn1 257316710 VGQUVAYJCKSMMJ-NZRVCZAQSA-N 470.573 4.462 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(C)ccc2OC)c1 257336269 YNSLDAXGYTWXDK-DPPGTGKWSA-N 465.594 4.215 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)sc2c1CCC2 408630142 OGAOWJTYNQMHBT-ZDUSSCGKSA-N 470.572 4.103 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408700953 OXKONKSYCMSNDW-IBGZPJMESA-N 460.596 4.257 0 40 JIAB COCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 409001284 HMYYHBYJLUMPQD-SANMLTNESA-N 476.573 4.256 0 40 JIAB CCCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC 409200188 QUCYWBJRZMHVMU-BOPFTXTBSA-N 492.313 4.182 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2F)n1C 409360724 PQGHVGWYJJJVRR-UHFFFAOYSA-N 495.374 4.344 0 40 JIAB Cc1ccc(-n2nc(C(=O)N3CCC(NC(=O)Nc4ccc(F)cc4)CC3)c3c2CCC3)cc1 520720877 WPJUFXDNUVDEGS-UHFFFAOYSA-N 461.541 4.235 0 40 JIAB COc1ccc(Cn2cc(CC(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)cn2)cc1 585091827 WCVCZQSRTNRUSO-UHFFFAOYSA-N 469.541 4.410 0 40 JIAB N[C@@H](Cc1cccc(Cl)c1)C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643556382 JJJJPJJNAZUZPR-DEOSSOPVSA-N 498.067 4.130 0 40 JIAB CCOc1cccc2c1O[C@@](C)(CCC(=O)O)[C@@H]1C[C@@H]3CN(C(=O)c4ccc(C)nc4)CC[C@H]3O[C@@H]21 2037872910 XUADZMIWLQEQDP-XUQHRWOKSA-N 494.588 4.413 0 40 JIAB Cc1cccc(OC[C@]2(O)COCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)C2)c1 2037931618 DEMSEKGNBBSCPQ-MUUNZHRXSA-N 470.654 4.135 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 633958 GPLCUEGCIFSBMC-MLGOLLRUSA-N 470.426 4.090 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C\c2cccn2-c2ccc(I)cc2)C1=O 981222 YBALVZVQSDMJMR-COOUDCDJSA-N 496.326 4.070 0 40 JIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3c2ccc(Cl)c3C)cc1 1624418 KZYIIXMGQAFKGJ-OFVILXPXSA-N 451.906 4.472 0 40 JIAB Cc1cc(=O)n2c(C(=O)Nc3ccc(C)c(C)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785926 BHMFBKAXWOEONE-UHFFFAOYSA-N 450.495 4.325 0 40 JIAB CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1NC(=O)c1ccccc1)CC(C)(C)OC3 2355706 GFZHUGQYDZICTQ-UHFFFAOYSA-N 495.601 4.413 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c1 2725875 QVBPIXJOJAFTMH-UHFFFAOYSA-N 484.917 4.347 0 40 JIAB O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccc(O)cc3)C4=O)cc2C(=O)N1c1ccc(O)cc1 3142885 HIVPRVQQJMIMOX-UHFFFAOYSA-N 476.444 4.366 0 40 JIAB Cc1c(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)sc2nc3n(c(=O)c12)CCCCC3 3367991 WIONPOIZTNJMJI-UHFFFAOYSA-N 490.551 4.474 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 3404767 LDSUSNYREWPUEK-QHCPKHFHSA-N 481.556 4.470 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1ccc(-n2nc(C)cc2C)cc1 3486590 CTMVEIANIIIQCB-UHFFFAOYSA-N 458.518 4.372 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 8595797 NFCMUHNNJDNPFT-HSZRJFAPSA-N 471.469 4.383 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)n1 8612073 ZQHYJODNNKUUFL-HNNXBMFYSA-N 469.032 4.448 0 40 JIAB aggregator CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)c1 8810307 KLCKXJRQSCEJDM-UHFFFAOYSA-N 461.902 4.491 0 40 JIAB Cc1cc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)n(-c2ccccn2)n1 8964881 PYNBYOSJEPNZBT-UHFFFAOYSA-N 452.470 4.367 0 40 JIAB biogenic Cc1nc(-c2ccc(CNC(=O)COc3ccc4c5c(c(=O)oc4c3)CCC5)s2)cs1 8993923 DGVMNGFDINFIDU-UHFFFAOYSA-N 452.557 4.470 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccccc3OC)nc3ccccc3c2=O)cc1OC 9125243 AJDYCBURSVSXPR-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB COc1ccc([C@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 9158104 MADVODVKRNUPFX-DHIUTWEWSA-N 455.518 4.451 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 9223911 MKMTVAUNMKTTTL-UHFFFAOYSA-N 480.586 4.254 0 40 JIAB Cc1ccc(C)c(-c2nn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c3ccccc23)c1 9339330 PUUOHJMQXNQIOK-UHFFFAOYSA-N 452.558 4.029 0 40 JIAB COc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)s2)cc1S(=O)(=O)NC1CCCC1 9446425 DTLSUVWIMGTTMQ-UHFFFAOYSA-N 491.660 4.340 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9518863 HABUCWPYNCHRBI-UHFFFAOYSA-N 475.545 4.042 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(OCC)cc2)s1 9599986 XDDROISEXRBLNG-UHFFFAOYSA-N 486.575 4.097 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2cc(S(N)(=O)=O)ccc21 9670064 CEVSTYAUPYEQGY-JTQLQIEISA-N 473.407 4.130 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(Cl)ccc3C)cs2)cc1 9828661 IVDKGFYCYIFTEZ-UHFFFAOYSA-N 451.957 4.096 0 40 JIAB CCC(=O)N(c1nnc(SCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)s1)C1CC1 9831872 NOOPJDMCWCGGLE-UHFFFAOYSA-N 477.015 4.228 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)CC1 10955250 HUZRGJDWJDANSQ-UHFFFAOYSA-N 452.526 4.058 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nnnn2C[C@@H]2CCCO2)cc1 11576509 UOACWRMQDRRTMZ-SFHVURJKSA-N 489.985 4.427 0 40 JIAB COc1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)cc1 12548510 FOCYINQRMYJQBI-UHFFFAOYSA-N 478.492 4.374 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCC[C@@H]1Cc1ccccc1 12589150 ZBDQVQOHRKGHLS-AREMUKBSSA-N 489.641 4.045 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12688504 GRBNTYLKAUHOJJ-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB COc1ccc([C@H](CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)cc1 12792888 ACEJTVLQIVVNQF-DEOSSOPVSA-N 451.611 4.066 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1Br)N(C)Cc1ccc2c(c1)OCCO2 12816622 TYJJAPISRCGXTH-GFCCVEGCSA-N 484.188 4.442 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCc3ccc(Cl)cc3Cl)C2)s1 12876115 PXHAQPJGLWIADX-OAHLLOKOSA-N 461.436 4.123 0 40 JIAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)c(C)nc2c1 12911896 NFIPVXJXQKSZDZ-UHFFFAOYSA-N 494.400 4.005 0 40 JIAB C[C@H](Sc1nnc([C@H](C)Oc2ccc(F)cc2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12914731 HBRGVTXQGQAZFZ-QWRGUYRKSA-N 476.555 4.117 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)c1 12944551 CIIBUJPFVZSWIA-QHCPKHFHSA-N 475.010 4.211 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2 12993819 IRGYMLKLJZPHCN-UHFFFAOYSA-N 468.594 4.120 0 40 JIAB O=C(c1cccnc1Sc1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 13037763 WLNGYPMQUACHQV-GOSISDBHSA-N 472.570 4.291 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2cccc(C)c2)N(c2ccc(C)cc2)N1 13038497 NOXPTFDQPJMQLD-DQEYMECFSA-N 450.542 4.423 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C)c1ccccc1 13109198 LJOQEKILNBOZNO-PWIZWCRZSA-N 464.595 4.380 0 40 JIAB CCCc1nn2c(=O)cc(COc3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2s1 13368609 VHSFDJYVFLSJPB-UHFFFAOYSA-N 484.965 4.353 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)cc1 13502501 IZVMFWZPJUZGIK-AREMUKBSSA-N 471.561 4.162 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13506206 QBVVCLXKXAWUTP-QHCPKHFHSA-N 455.624 4.215 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 13669817 IPACRFUBVDEKNG-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC 13915771 KGOIKOGLDMZZGR-QPJBPQEWSA-N 498.579 4.475 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cc(OC)cc(OC)c3)cc2)cc1 13936423 OCYBYUWGQSPNEA-UHFFFAOYSA-N 473.576 4.322 0 40 JIAB O=C1c2ccc(Br)cc2C(=O)N1CCC(=O)N(Cc1ccccc1)c1ccccn1 14119290 ZWZQTKKWLHGIAU-UHFFFAOYSA-N 464.319 4.064 0 40 JIAB O=C(NCCc1ccc(OC(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 14245501 DDYWCNBPRVZKOP-UHFFFAOYSA-N 464.465 4.200 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 16009832 ULEDRDXPEYODTR-GGHZGINBSA-N 488.540 4.373 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@H](c2ccc(Br)cc2)N1C[C@H]1CCCO1 16750276 VXAVVLHLRQLQOT-VFNWGFHPSA-N 454.324 4.269 0 40 JIAB COc1ccc(CCN(C(=O)c2ccc(Cl)cc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 18143819 KDINRNFTBFZXBJ-JOCHJYFZSA-N 492.959 4.374 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930965 FZYARELFVQOSBM-BJKOFHAPSA-N 469.006 4.423 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 20006986 WMYJRUIBZAWMNX-FQEVSTJZSA-N 458.967 4.185 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1 20010831 MTYJSJBGQUFGMA-UHFFFAOYSA-N 491.382 4.096 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N[C@@H]1CCCc2ccccc21 20012276 GPANTFAOTZMRMA-XMMPIXPASA-N 452.551 4.210 0 40 JIAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C(F)(F)F)cc2)c(OC)c1 20423861 WKTGYKKIHZLZKN-LJQANCHMSA-N 459.428 4.242 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1OCC 20491061 XVELLLSTVLEVAB-FQEVSTJZSA-N 488.650 4.212 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)cc1 20574169 FWPMOMZNCRTJRO-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)nc3ccccc32)c1 23200209 ZNOLSZYGOCFPKQ-UHFFFAOYSA-N 451.573 4.468 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)CCn1c(=O)oc2ccccc21 23532363 VCWBGMJUAKNSMM-UHFFFAOYSA-N 450.322 4.169 0 40 JIAB O=C(Nc1cccc(-c2ccn[nH]2)c1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 24890365 UNAQPDJWGBTRBT-UHFFFAOYSA-N 464.572 4.138 0 40 JIAB CC[S@](=O)c1ccccc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 25256511 WPTDIYWAQCHUNO-TYFQNXAESA-N 481.570 4.112 0 40 JIAB COc1ccc2c(C)c(CCC(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)c(=O)oc2c1 32843429 CGQMLJOBPCXGDO-UHFFFAOYSA-N 489.494 4.195 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5ccc(Cl)cc5)CC4)nc3s2)c1 32996166 QRLHHXDEOZYVAC-UHFFFAOYSA-N 480.981 4.134 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 33858017 YBOFBJMKHSZKBB-MRXNPFEDSA-N 467.595 4.169 0 40 JIAB CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCc4cccc(OC)c4)s3)c2C)cc1 38487652 DNPSHTJSNKJHDJ-UHFFFAOYSA-N 463.563 4.345 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CCCCCNC3=NS(=O)(=O)c4ccccc43)n2)s1 40023443 MHIUODAUTRPFSS-UHFFFAOYSA-N 474.633 4.418 0 40 JIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 40024993 FNWZDYUTXNEWAQ-MHZLTWQESA-N 473.504 4.243 0 40 JIAB CC(C)c1ccccc1OCC(=O)Nc1ccccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41077163 RPDIYNXKCWSDNF-UHFFFAOYSA-N 475.549 4.192 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c(Br)c1 44839825 VSZXNPHHBSMSJL-UHFFFAOYSA-N 492.373 4.116 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2)cc1 44871678 WNVFGTKJIRDPKT-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB O=C1COc2cc(NC(=O)N3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)c(Cl)cc2N1 62588350 BNJDMGHICRTCJM-CYBMUJFWSA-N 471.876 4.272 0 40 JIAB COc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H](C)c3ccccc3)nnc12 89900718 UUVHIKTZWIUBCT-GOSISDBHSA-N 499.596 4.054 0 40 JIAB O=C1C[C@@H](c2ccc3nccnc3c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96114880 DGQBRJSDITYMOR-INIZCTEOSA-N 452.422 4.255 0 40 JIAB biogenic O=C(COc1ccc(Cl)cc1Cl)NCCOC(=O)COc1ccc(Cl)cc1Cl 98087169 XFDNEQNEWRSTLF-UHFFFAOYSA-N 467.132 4.417 0 40 JIAB CCCOC(=O)c1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)O)c(=O)c2Cl)cc1 101093862 AUUFLTMKBHNXGA-SYTITCBLSA-N 485.968 4.443 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(O)ccc4Br)[C@H]3C2=O)cc1 105972564 ZCRBJNOIEKTOBR-BHIFYINESA-N 495.329 4.214 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222575155 XUFLLKXCEFTSSD-SNVBAGLBSA-N 483.468 4.386 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222771235 XRSHZFQIBBSQAV-SFHVURJKSA-N 464.949 4.345 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 222820173 VUAUZIMDKDSUSF-KRWDZBQOSA-N 482.989 4.448 0 40 JIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222849181 CTTVXMODMXJAAS-UXHICEINSA-N 451.504 4.119 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222868988 UOKAXFWVUMCJJS-CQSZACIVSA-N 455.407 4.399 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223347632 SHSJZDKQGCEOQF-JOCHJYFZSA-N 477.001 4.458 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(C)c(Cl)c2)cc1 223606304 DAXDAVJAJGARIL-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 224969840 SETJXEUGDRUMNI-UHFFFAOYSA-N 473.664 4.438 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225203930 IRPPVUZPDLEFIH-MSOLQXFVSA-N 458.986 4.376 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2)c1C 225527436 XTYUVPHOWRFFDU-JWQCQUIFSA-N 477.634 4.148 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc(OC)c(C)c1 225848418 LXEQJJKIUMCANC-QFIPXVFZSA-N 479.042 4.466 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC[C@@H](C)C[C@@H]5C4=O)cc3)CC2=O)c1 226403779 WPGQABCIAJNACH-QLCLTIAVSA-N 474.557 4.188 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 247887831 FBHMUIYEZZZGEI-GSQWSPMESA-N 471.985 4.476 0 40 JIAB O=C(c1ccccc1CN1CCOCC1)N1CCC2(CC1)CO[C@H](Cc1ccccc1Cl)C2 257302473 SDBKHDJNHOAHON-HSZRJFAPSA-N 469.025 4.426 0 40 JIAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@H]2CCCCN2C(=O)CCCNc2ncccn2)n1 257333435 YBNDXVYMLPCQDN-LJQANCHMSA-N 485.514 4.481 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 260723290 XOWLBWQBLSCYSV-ROUUACIJSA-N 482.654 4.165 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)cc1Cl 260734326 HRXHHKZODXKEMO-IBGZPJMESA-N 472.994 4.219 0 40 JIAB Cc1cc(C)cc(Oc2ccc(NC(=O)CCCC(=O)OCC(=O)Nc3cc(C)on3)cc2)c1 408644906 IHRCGKJTAYKYPA-UHFFFAOYSA-N 465.506 4.683 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCSc1ccc(Cl)cc1 408701340 WKSPZFLXADDGCI-UHFFFAOYSA-N 469.028 4.045 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 408998877 PBAAUEPZTBMDCS-ZTCOLXNVSA-N 466.578 4.500 0 40 JIAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCc1ccccc1 409017778 HKRDLRVJMFKMPX-HYARGMPZSA-N 471.513 4.114 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(Cl)c3Cl)c2=O)=N1 409033868 MEPFYLUJTHZXIY-KZFLWGQDSA-N 473.381 4.105 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 409180739 ZMIXBKRLDMWYGP-UHFFFAOYSA-N 471.465 4.069 0 40 JIAB COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409246457 ITOVWALJWDYLAX-GOSISDBHSA-N 466.559 4.084 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409352842 XCEAJVIXLVHBQO-HYARGMPZSA-N 466.559 4.105 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409363882 JPAZVLJSKXVNIJ-UHFFFAOYSA-N 478.405 4.345 0 40 JIAB CCOC(=O)N1CCc2c(sc3nc(-c4cc5cc(Cl)ccc5oc4=O)nc(O)c23)C1 575616043 OFWZKCXCGNLQNP-UHFFFAOYSA-N 457.895 4.338 0 40 JIAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CCCc1cn[nH]c1)C2 643559090 LNWLAUPBEAKKPW-VWLOTQADSA-N 473.017 4.377 0 40 JIAB Cc1ccccc1CN1CCC2(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC2=O)CC1 643581674 PMXDDHGJIBKSMU-NOZRDPDXSA-N 471.686 4.203 0 40 JIAB CN(C)CCOc1ccc(CN2CCC3(CCCCc4ccccc4OCC(=O)N(C)C3)CC2)cc1 643588428 FSFZIAFKPBRSKO-UHFFFAOYSA-N 493.692 4.473 0 40 JIAB COc1ccc2c(c1)OCCN(Cc1ccccc1OC)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985887 ZQUIWZAZLWXIJJ-AOYPEHQESA-N 482.621 4.388 0 40 JIAB COc1ccc(CCn2c(SCC(=O)N[C@@H]3CCCC[C@H]3C)nc3ccccc3c2=O)cc1OC 908366 GQHVHKDLVHNXGB-WIYYLYMNSA-N 495.645 4.443 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913503 QWIOJMJDARGYDY-UHFFFAOYSA-N 460.555 4.430 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc(C)cc3)cc2c1 918414 GWNIAVRNTXCJCJ-UHFFFAOYSA-N 462.571 4.279 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927320 UIZFAQFXQQYGCI-UHFFFAOYSA-N 486.576 4.178 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 931518 DVFKQOAIQYWMRS-QFIPXVFZSA-N 453.583 4.340 0 40 JIAB COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2255114 JTFHJZFVIZBIJO-UHFFFAOYSA-N 462.506 4.196 0 40 JIAB COCCNC(=O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1 2349092 PLYJVIJZQWQPTQ-HKWRFOASSA-N 458.436 4.499 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCC(=O)NCc1ccccc1 2748560 KYPPILBYTCDRMK-JCMHNJIXSA-N 456.498 4.125 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc2c1CC[C@@H](C)C2 3275161 ATHKZEFOWWWVEV-LLVKDONJSA-N 496.379 4.313 0 40 JIAB COC[C@H](C)n1c(SCC(=O)Nc2ccccc2Br)nc2ccccc2c1=O 3345700 NRLDGKUDAMKYHG-ZDUSSCGKSA-N 462.369 4.097 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)c1 3348150 GFZUEIWIOCDRAX-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1Cl 3366029 CJXLRHUGEUNEAM-GOSISDBHSA-N 467.349 4.328 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3cc(C)ccc3C(C)C)cc2)CC1 4121814 JFSPGXPWWVYEEX-UHFFFAOYSA-N 496.677 4.459 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(Br)cc4)nn23)c1 8601507 YKFIYUYSKBVIDX-UHFFFAOYSA-N 482.363 4.487 0 40 JIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1c(-c2ccc(C)cc2)csc1C(=O)OC 8604592 XKKWIMATPOVQNW-UHFFFAOYSA-N 459.545 4.488 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 8684690 VUBXRJZIKYFDFR-BFYDXBDKSA-N 450.815 4.447 0 40 JIAB O=C(NC[C@H](c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 8893379 DKJGHTQZDSHHSJ-GOSISDBHSA-N 455.502 4.319 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C)n2C2CC2)cc1 8894095 AHGAWXONFPDRTQ-UHFFFAOYSA-N 451.552 4.303 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 9052554 QVCZFWRCUBNFCV-CQSZACIVSA-N 464.012 4.041 0 40 JIAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2 9103671 NMCIMHKEHOYSEU-GOSISDBHSA-N 461.543 4.129 0 40 JIAB CC(C)(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 9184459 BPZRIOUTZIWVFC-UHFFFAOYSA-N 483.634 4.150 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1ccc(Br)cc1 9253027 XQRKVHIAYUEWKH-KRWDZBQOSA-N 484.331 4.474 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(N3CCCC3=O)cc1)CC2 9255213 QPBYBJRQKSVBGM-RUZDIDTESA-N 498.626 4.229 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 9307697 ZIKQRMJHSZNIJD-UHFFFAOYSA-N 462.531 4.397 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)c1 9314105 WXWQCFGXRJFLEJ-JOCHJYFZSA-N 498.048 4.165 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1cccc(OC)c1OC 9430210 WHYYWWFEVVECJH-GOSISDBHSA-N 450.472 4.025 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccc1C 9465611 MZFXPGNAAWTFKE-IBGZPJMESA-N 475.463 4.061 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(C)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 9510961 KTOKAWAMJWNMKW-NTKDMRAZSA-N 469.541 4.126 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nc2ccccc21 9511915 SXMSYVZFJNSAQE-UHFFFAOYSA-N 494.539 4.269 0 40 JIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9594199 LNXIVIIUMZQUKA-JOCHJYFZSA-N 453.498 4.134 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccc2c(c1)OCO2 9600129 ISKFPPIBHBSYJA-UHFFFAOYSA-N 493.364 4.012 0 40 JIAB COc1ccc(C(C)=O)cc1CN1C(=O)NC(c2ccc(F)cc2)(c2ccc(F)cc2)C1=O 9873004 ASPYEMGAEGLIOA-UHFFFAOYSA-N 450.441 4.172 0 40 JIAB CC1(C)CC(=O)c2c(nc(N3CCN(c4ncccn4)CC3)nc2Nc2ccc(Cl)cc2)C1 9937700 ISJPBRIOROWSJQ-UHFFFAOYSA-N 463.973 4.145 0 40 JIAB COc1cc(NC(=N)Nc2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc(OC)c1 9938363 QMAGOTLTYNJJCB-UHFFFAOYSA-N 468.564 4.148 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(C)n1-c1ccccc1 9952396 HDWJWYALUHBZNM-UHFFFAOYSA-N 454.581 4.218 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CSc1nc2ccccc2c(=O)n1C 9963012 VVRPACXMUXQDAV-UHFFFAOYSA-N 469.544 4.163 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(-c2cn3ccsc3n2)cc1 9968708 JAIQBDZTXDNBNC-UHFFFAOYSA-N 472.617 4.090 0 40 JIAB CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 10220647 CGNIIDOHPASNEX-UHFFFAOYSA-N 460.943 4.205 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(N2CCCC2)n1C[C@H]1CCCO1 10518108 FSVSCNOIZJPZSI-MRXNPFEDSA-N 456.568 4.273 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(C)cc2)c1C 11683220 DKOWZZXPRNCZQZ-UHFFFAOYSA-N 494.569 4.497 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 11758490 FWPAKXOEJWUQER-UHFFFAOYSA-N 462.432 4.158 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)NC[C@@H](c2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 11907090 APOIWDUZNKSEDR-QFIPXVFZSA-N 495.022 4.016 0 40 JIAB Cc1sc2ncnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2c1C 12469572 NDEKTLVTQQNQMF-UHFFFAOYSA-N 490.676 4.460 0 40 JIAB COc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCO6)sc2c1 12470458 QSXWTQDJNQYYJJ-UHFFFAOYSA-N 479.543 4.269 0 40 JIAB O=C(NCC(=O)N(c1ccccc1Cl)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487317 UAOGXVKWFZIJPY-DEOSSOPVSA-N 491.931 4.347 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 12487841 AAOYARGVLGUJJT-XMMPIXPASA-N 491.569 4.059 0 40 JIAB O=C(NCCc1ccc(OC(F)F)cc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12552097 YAJWEOXPSJLBOM-UHFFFAOYSA-N 464.465 4.200 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC13CC4CC(CC(C4)C1)C3)n2CC 12604195 GLTOCKIFUGKRIM-UHFFFAOYSA-N 486.682 4.104 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 12635517 GEQKMYHGSIUMMO-OAQYLSRUSA-N 492.645 4.306 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cc(Cl)c(OC)c(OC)c1 12733669 VMODHDCLNDJNGL-FQEVSTJZSA-N 490.965 4.011 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 12887624 FQVNLDHNHVWMJG-FFCWNIBLSA-N 486.616 4.083 0 40 JIAB biogenic CCN(CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1)c1ccccc1 13042051 CEGRCZCLDQDAEE-RUZDIDTESA-N 495.645 4.333 0 40 JIAB CC[C@H](C)c1ccc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 13096260 ZEZCAMCTVRCVPZ-BVZFJXPGSA-N 473.639 4.340 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1C 13098549 UOODXUSBOWOLQD-UHFFFAOYSA-N 473.547 4.352 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)c3cc(=O)[nH]c4ccccc34)c2C)cc1 13100623 RJQYXCRJLCFLRR-UHFFFAOYSA-N 458.514 4.237 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495463 QFIAJJXIDJERQE-UKILVPOCSA-N 472.593 4.004 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496326 XAIAEAIYSVHIAU-NRFANRHFSA-N 465.602 4.479 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1OCC 13506284 BIDLNFRJTLHAPQ-DEOSSOPVSA-N 485.650 4.305 0 40 JIAB Cc1ccc(Cl)c(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 13572860 HGDZCSYBRDHDCX-XHSDSOJGSA-N 462.040 4.275 0 40 JIAB Cc1ccc(CN(c2ccc3sc(C(=O)NC[C@H]4CCCO4)cc3c2)S(C)(=O)=O)cc1 13584136 NHUDEGWVVOBPSC-HXUWFJFHSA-N 458.605 4.085 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13681324 ARPAATYIYUHCPN-CYBMUJFWSA-N 463.333 4.452 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716670 GBRUOIXDUMVCLC-SFHVURJKSA-N 457.365 4.388 0 40 JIAB CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 13719474 CBGUOGMQLZIXBE-ABHXDWKISA-N 466.977 4.103 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1OC 14291953 FNDPPQYYZOEQDQ-UHFFFAOYSA-N 452.576 4.226 0 40 JIAB C[C@H](OC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1nc2ccccc2n1C(F)F 15612609 AROANSMLWWKLHZ-LSDHHAIUSA-N 481.496 4.276 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3c(Cl)cccc3s2)cc1 15881801 ZGUCHMFMFHEFEZ-UHFFFAOYSA-N 487.006 4.442 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2NC1=O 15961634 ROMFHYKIISNUMK-LBPRGKRZSA-N 451.470 4.227 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2)NCC(F)(F)F 16050652 NDZGVSGNIBIXIW-RVDMUPIBSA-N 456.420 4.263 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1 16130554 XHDVKSHHKXPUJW-UHFFFAOYSA-N 481.524 4.215 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 16161625 ZEEFERJHAWGOTO-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB CCOC(=O)CCCCCNC(=O)/C(=C/c1ccccc1)NC(=O)c1cccc(Br)c1 17143548 VTXJSAJKFRUKNI-PGMHBOJBSA-N 487.394 4.460 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1 20007365 ORGPTESHPHFJNK-URXFXBBRSA-N 480.630 4.031 0 40 JIAB CCOC(=O)c1c(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)sc2c1CCCC2 20168338 ZSERBWPBHFIATH-UHFFFAOYSA-N 484.530 4.343 0 40 JIAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 20460692 ZRVFTDDQVBYLKM-UHFFFAOYSA-N 487.424 4.423 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20492348 OWBMQISBPHNWFN-GOSISDBHSA-N 456.539 4.215 0 40 JIAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@H]1CCCCN31 20548119 UISUEXUTUQMPTB-AMGIVPHBSA-N 488.975 4.377 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20675652 KRXVZXSCURXQGF-DHIUTWEWSA-N 495.576 4.368 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2ccc(Br)cc2)cc1 22276373 CAVBCSBDMNOSSF-UHFFFAOYSA-N 473.392 4.269 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22427974 FISNTAYCSMNIFD-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431103 SEPQAVWEHHWDBZ-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccc(F)cc2)cc1C 22536261 APYGYURXALRABX-FQEVSTJZSA-N 484.593 4.254 0 40 JIAB Cc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 22627383 ZWUCWXPWPOETSW-KRWDZBQOSA-N 492.388 4.252 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(C(F)(F)F)cc3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854115 OVAYRLWNHFWNST-MRXNPFEDSA-N 468.501 4.006 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854903 VTTWEENHHMUAGD-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc2c1 22997520 QWPFMBAHUJPWDB-UHFFFAOYSA-N 468.604 4.284 0 40 JIAB Cc1sc(NC(=O)C2CC2)c(C(=O)OCC(=O)N(Cc2ccccc2)CC(F)(F)F)c1C 23296534 WMTRYDONPXVBTR-UHFFFAOYSA-N 468.497 4.461 0 40 JIAB COc1ccc(NC(=O)CCCn2c(C)csc2=O)cc1S(=O)(=O)Nc1ccc(Cl)cc1 26799665 AETJRJXBLNQMDH-UHFFFAOYSA-N 496.010 4.100 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 27917963 GLLGSRTVZTXKAA-UHFFFAOYSA-N 463.559 4.366 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 31903535 BZAFFZGXRMRWJF-LEWJYISDSA-N 471.557 4.314 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1Cl 32125202 FQNHQWXRCCRQOU-UHFFFAOYSA-N 496.157 4.437 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]1CCCC[C@@H]1c1nc2ccccc2s1 32722003 XSDOMTHXHFRBCK-PMACEKPBSA-N 485.631 4.230 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@@H](c1cccs1)N(C)C 32970892 RBJXPZIEQISQNG-SJORKVTESA-N 474.479 4.326 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c(Cl)c1 33652941 ZKLLXFKMFQKVLP-UHFFFAOYSA-N 451.759 4.351 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1Cl 33660408 MDKAWGZGOBOGHY-INIZCTEOSA-N 474.966 4.406 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)o2)cc1 35092955 KZLUMMBAIZJELT-OPYAIIAOSA-N 478.448 4.315 0 40 JIAB COc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 35168680 DHRNTFTVNVZWFK-QGZVFWFLSA-N 476.813 4.182 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1 35328414 RNOAGWHKHAENJF-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB CC1=C[C@@H](CN2CCN(C)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442680 SBJZLXFKQWHPKA-LSQMVHIFSA-N 451.659 4.447 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCCOc2cccc3c2OC(C)(C)C3)cc1 40087431 LRIRLRDINZPJOR-UHFFFAOYSA-N 452.580 4.215 0 40 JIAB CCOC(=O)C[C@H](c1ccccc1)C1CCN([C@@H](C)C(=O)NCc2ccccc2OC)CC1 40139327 QDFRYGPFYNDKHG-GBXCKJPGSA-N 452.595 4.149 0 40 JIAB C[C@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@H](C(=O)Nc2nccs2)C1 40149645 HAJLBFVOORQWHU-QUCCMNQESA-N 464.591 4.400 0 40 JIAB COc1cc(OC)c2c(c1)C(=O)N(Cc1ccccc1)C(=O)[C@@]21Nc2ccccc2-c2cc(C)nn21 40545734 QIIAKGMUFYWBJP-MUUNZHRXSA-N 480.524 4.185 0 40 JIAB CCOc1ccccc1C(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2c(ncn2C(C)C)n1 41089769 YQQCKTYZRDVHMO-UHFFFAOYSA-N 481.940 4.355 0 40 JIAB Cc1cc(C)n([C@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2Cl)n1 48303419 RUEMVMWLSIYDDT-CQSZACIVSA-N 450.923 4.293 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](c3ccccc3)c3cccs3)CC2)c(F)c1 58173809 GTXYNZGBHCBRBP-RUZDIDTESA-N 451.567 4.118 0 40 JIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(CN2CCC[C@H](C(N)=O)C2)cc1 58323227 FXBGRWYWRSZKDJ-SFHVURJKSA-N 452.555 4.207 0 40 JIAB CCCCn1c(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)nc2cc(C)[nH]c2c1=O 67238452 QHMJNLURPPSSRR-UHFFFAOYSA-N 464.975 4.235 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc1 67318367 YXTIPRHQBOMQOA-UHFFFAOYSA-N 467.485 4.151 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)n2C[C@H]2CCCO2)cc1 103249525 JKFNJZBCROPOHH-HNAYVOBHSA-N 478.574 4.163 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 103717435 QBARFOBIHKPNKC-JOCHJYFZSA-N 455.558 4.213 0 40 JIAB CN(C(=O)OC(C)(C)C)c1ccc(/C=C/c2ccc(OCCOCCOCCO)nc2)cc1 200460420 UKPFKKXSYKZFGA-AATRIKPKSA-N 458.555 4.028 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 216452034 BPMLEHCAMNYMII-SFHVURJKSA-N 460.596 4.150 0 40 JIAB COc1ccc(CN(C)C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222541323 QAWMAKGEQDNWSV-INIZCTEOSA-N 471.406 4.061 0 40 JIAB Cc1ccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 222771196 PSWHHLWZNBZWSH-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 223200037 VTCXIPDLEWCHQC-MRXNPFEDSA-N 468.963 4.181 0 40 JIAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 223204184 IZUILKPAVONETH-SIBVEZHUSA-N 476.598 4.150 0 40 JIAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223558867 ODTDZVYRZYCDRQ-HHHXNRCGSA-N 460.574 4.161 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224690719 CHSXCBJMXLQYHN-XMMPIXPASA-N 471.667 4.150 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 224795583 XFDDUUAKQOKODF-UHFFFAOYSA-N 484.593 4.310 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc(F)c(F)c1 224891830 NGHQBTHTZBXMQE-UHFFFAOYSA-N 462.493 4.043 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1OC 225325625 KEZHDOHQDFICIO-HSZRJFAPSA-N 468.594 4.339 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225404714 ZRNCKKFWHLXRRG-IAGOWNOFSA-N 477.399 4.169 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 225468046 RNAMYNMNAHRZIB-FQEVSTJZSA-N 493.629 4.071 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccc(OCC(=O)O)cc3)CC2)C[C@@H]1Cc1cccc(F)c1 257209603 BRAZTLBLWCOYLG-DEOSSOPVSA-N 482.596 4.371 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2c2ncc(C(=O)O)c(COc3ccc(F)cc3)n2)c1 257277812 NZNDOJSDJOTYKO-NRFANRHFSA-N 453.470 4.252 0 40 JIAB O=C1CCC(=O)N1CCCC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257319593 VTEZCOKPBRUNJT-NRFANRHFSA-N 473.495 4.284 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1 408559293 WKTCSDBBFYLSKQ-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)c1 408584741 UJTZSNYSMDSACU-UHFFFAOYSA-N 487.965 4.425 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(Cl)cc2)cc1 408615560 QRDWLMFYAYNUCC-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c3)CC2=O)cc1Cl 408640558 JHYOSYKIFAQJDL-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OCC 408695549 RCLUKEYPXSRQFD-UHFFFAOYSA-N 490.603 4.394 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1 408704682 RJKBLSXOSGILBU-UHFFFAOYSA-N 484.021 4.439 0 40 JIAB CCCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC 409008548 XQJIOHJUAPPZBQ-PDGQHHTCSA-N 459.365 4.407 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 642137265 MFYMRELRBLIWNN-GIGWZHCTSA-N 465.553 4.160 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cn2c(n1)CCC2 1558906302 VEJFQBQSWMWYGP-UHFFFAOYSA-N 451.335 4.189 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12 825774 TXUMECRCGLIMCR-UDXLVXBTSA-N 453.538 4.473 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 899880 CQJFWGCOCJRNPJ-OAQYLSRUSA-N 483.569 4.142 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 914558 XJGXDKOKBREIML-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]c2cc1C 915050 PCTWHJIYHJLAAQ-FQEVSTJZSA-N 475.010 4.477 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C3CCCC3)cc2c1 925909 ZFMNAJNLRXWCFE-UHFFFAOYSA-N 472.593 4.403 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 1401377 RCSSBZOJFOGPGI-MRXNPFEDSA-N 450.866 4.180 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1[C@H]2SC(C)(C)[C@@H]1C(=O)N[C@H](C)CCc1ccccc1 2120906 ISSRXLYHJKAISM-SJODRWRQSA-N 454.592 4.190 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1C 2640871 QYCRQAMCWHSPLN-IBGZPJMESA-N 494.544 4.106 0 40 JIAB COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC(=O)[C@H]4CCCC[C@@H]43)c2n1 2792206 CXUYXNNNFDSDTE-YJBOKZPZSA-N 454.477 4.316 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC(F)F)Cc2ccco2)cc1 3339124 JXGKCQMRUJQOGC-UHFFFAOYSA-N 450.463 4.019 0 40 JIAB O=C(Oc1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3360207 DLPULXGNBKLOIO-UHFFFAOYSA-N 453.491 4.060 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc1 4125359 FJEWJVGYAHRCLA-UHFFFAOYSA-N 466.592 4.249 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCCC1 8686556 LZWJUZOSDHMKHT-UHFFFAOYSA-N 457.577 4.410 0 40 JIAB aggregator Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1 8692591 MCBWVRAYBKNFMP-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB aggregator COc1cc(OC)c(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br 8722258 JGLWIPZIBAKNPJ-NVNXTCNLSA-N 451.704 4.213 0 40 JIAB COc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c(OC)c1OC 8747480 DTJBDPNBYBJZMA-UHFFFAOYSA-N 481.515 4.402 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 8757372 VQYGHKLAJROGCM-RLWLMLJZSA-N 475.932 4.274 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 9096941 WTDMPTPONQLEGD-UHFFFAOYSA-N 495.582 4.009 0 40 JIAB Cc1cc(NC(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(Cl)cc2)no1 9125880 IBVKHDHWLJBFIC-OAHLLOKOSA-N 460.991 4.495 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(OC)cc3OC)cc2)cc1 9126099 LPSFBCJQJOEHMR-UHFFFAOYSA-N 463.534 4.035 0 40 JIAB CSc1ccccc1NC(=O)CN(C)C(=O)COc1ccc(C(=O)c2ccc(F)cc2)cc1 9222485 UBJXGAWHHQVVJE-UHFFFAOYSA-N 466.534 4.255 0 40 JIAB CC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 9306459 SPKMYPWQGOEQLV-IHKIMVRHSA-N 453.535 4.357 0 40 JIAB COc1cc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc(OC)c1OC 9451635 KVTMNTRWIFYECT-UHFFFAOYSA-N 461.341 4.092 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1 9469308 YQZHZMSDEBLVMR-IIBYNOLFSA-N 474.945 4.115 0 40 JIAB CCOc1ccc(/C=C2\SC(=O)N(CCNC(=O)Cc3ccccc3Cl)C2=O)cc1OC 9508409 WFYRLWWDPCERAU-MOSHPQCFSA-N 474.966 4.143 0 40 JIAB CC(C)N(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 9599610 ARYHBUIVSLQJEY-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)n2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 9601345 DJXSCVZUCIXKLI-NRFANRHFSA-N 466.611 4.168 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccccc3)ccc2Cl)c(C)c1 9631571 TXLPPPFALAYDPZ-UHFFFAOYSA-N 471.966 4.126 0 40 JIAB Cc1cc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C)c1 9632808 YWLSGIJYRGEGRP-UHFFFAOYSA-N 456.498 4.204 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 9725085 DXJMAQZVSIFWPM-FQEVSTJZSA-N 477.652 4.097 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 9891784 QLYBNMPSVVEYCL-UHFFFAOYSA-N 452.532 4.122 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1Cl 9974440 IOKVQPZLSVXETA-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB CCNC(=O)NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1C1CCCCC1 9982598 IPQHWFJCQPIWFO-UHFFFAOYSA-N 451.596 4.465 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)/C(=C/c3ccco3)n3nnnc3-c3ccccc3)c[nH]c12 10022419 LSSQONYPXXJOQC-HMAPJEAMSA-N 467.485 4.401 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2c(OC)cccc2OC)nc1C 11135537 FWKMOTHESBPWEY-UHFFFAOYSA-N 498.557 4.036 0 40 JIAB CCc1cc2c(=O)n(CCCOC)c(SCC(=O)N(C)Cc3ccc(C)cc3)nc2s1 11774670 XMTFXMVHUAVYNA-UHFFFAOYSA-N 459.637 4.116 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487566 IXEBIPUMHPWHRM-RUZDIDTESA-N 471.513 4.002 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 12526341 JLEKIYKTGNAKNH-UHFFFAOYSA-N 455.624 4.406 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)NC(=O)NC1 12636711 IYHJIILPQTZDDM-UHFFFAOYSA-N 491.617 4.454 0 40 JIAB Cc1c(C(=O)O)sc2nc(CSc3ncnc4sc5c(c34)CC[C@@H](C)C5)[nH]c(=O)c12 12749632 KKYIMYOSSKZMGI-MRVPVSSYSA-N 458.590 4.413 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2oc3ccccc3c2CSC)CC1 12767376 XDRACHADWVIZMW-UHFFFAOYSA-N 451.592 4.255 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 12890548 DSZPBNNVXUTMGV-UHFFFAOYSA-N 467.566 4.152 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cc(C)oc4C)o3)o2)c1 13028087 KGURZWKIWNOYEQ-UHFFFAOYSA-N 489.579 4.319 0 40 JIAB CCC(CC)C(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083424 NENNYYJWXYIYCP-IBGZPJMESA-N 464.614 4.415 0 40 JIAB CCCCC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083639 HDUYMTQMWWNZSL-ZDUSSCGKSA-N 463.369 4.178 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2ccccc2F)c2nnnn2C2CCCCC2)CC1 13503816 SMLLLGSROSLKDD-DEOSSOPVSA-N 450.562 4.238 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506592 NZIGLXCTYSKAHP-QHCPKHFHSA-N 483.565 4.039 0 40 JIAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13507411 UJPWEQWDPOYFQS-JOCHJYFZSA-N 459.974 4.092 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 13555555 CBZQWYRTRFBCSD-BAAZAXTHSA-N 495.554 4.457 0 40 JIAB CSc1nnc([C@@H]2CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C 13565201 ZSDIQJAKQSDPOT-JOCHJYFZSA-N 455.672 4.242 0 40 JIAB CNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585564 JZYQGUCPCNXEOG-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(N3N=C(C)C[C@]3(O)C(F)(F)F)n2)cc1OC 13642922 DEVCRRONYOCGBW-INIZCTEOSA-N 450.339 4.017 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)cc12 14200059 VBOVQIXTQJBKOD-IBGZPJMESA-N 466.950 4.001 0 40 JIAB CCc1ccc(NC(=O)c2cc(-c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)[nH]n2)cc1 15860827 MIXYFXUWAHDOAE-UHFFFAOYSA-N 468.579 4.075 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1C(F)(F)F 16449439 MILPCCBUMFWXNZ-UHFFFAOYSA-N 456.486 4.334 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19236434 WFEVYEUDCHXEAI-HHHXNRCGSA-N 497.647 4.235 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2)cc1OC 20011228 WXEIRGBUDQGODK-DEOSSOPVSA-N 494.613 4.089 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl 20050163 DFTICUHLPHDFBE-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)S(C)(=O)=O)cc1C 20239603 HQYAEOHVLHWVBC-UHFFFAOYSA-N 452.532 4.220 0 40 JIAB O=C(C[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)NCCc1ccccc1 21005884 RYJDVIYJESJNNF-AREMUKBSSA-N 477.568 4.397 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCc1ccc(Cl)cc1Cl 21762868 UBRNVIPVXVHQSB-UHFFFAOYSA-N 490.309 4.483 0 40 JIAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 21894526 QUDGAUATAUVJHY-AWEZNQCLSA-N 493.423 4.268 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c(C)c1 22246451 CKUALTGLOHELPN-XMMPIXPASA-N 450.604 4.160 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1Cl 22269613 UCTCJDIGRBMROF-QFIPXVFZSA-N 488.993 4.276 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 22306878 NQZBLCVCYROVNH-RUZDIDTESA-N 464.587 4.474 0 40 JIAB O=C(CCN1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1ccc(N2CCCC2=O)cc1 22834462 NEKPRNDEWKUXEM-UHFFFAOYSA-N 489.645 4.083 0 40 JIAB CCc1nc2sc([C@H](c3ccc(Cl)c(Cl)c3)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853678 CEILRLQYYXOOPQ-INIZCTEOSA-N 469.394 4.340 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)C(=O)c1c[nH]c2ccccc12 24163391 BNSZTNPXATWJNC-OAHLLOKOSA-N 492.509 4.126 0 40 JIAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 25056598 SDMWCBXYDODHOS-UHFFFAOYSA-N 493.585 4.151 0 40 JIAB C[C@H]1CN(C(=O)C2CCN(C(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)CC2)C[C@H](C)O1 27177734 AYDBPZBHPNLHFX-ROUUACIJSA-N 496.995 4.274 0 40 JIAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2Oc2ccccc2)cc1 28209640 DHFOQCGVCLJQAA-NRFANRHFSA-N 450.516 4.106 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)OCc1ccccc1 30172555 SUNYMPKCMBGVHA-RPBOFIJWSA-N 487.556 4.280 0 40 JIAB O=C([C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 30620077 YQSGVYYBZDDRED-PKTZIBPZSA-N 451.998 4.384 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc3noc(-c4ccccc4)c3c2)N2CCOCC2)cc1 32747909 IMVXSRVGZDSEGS-RUZDIDTESA-N 457.530 4.307 0 40 JIAB O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 32990929 LQBJYJKKELNHTA-UHFFFAOYSA-N 476.554 4.159 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1C 33254971 NEGNQWZGSLVQRY-UHFFFAOYSA-N 479.606 4.207 0 40 JIAB COc1ccc(-c2noc(Cn3nc(-c4ccc(C)cc4)c4ccccc4c3=O)n2)c(OC)c1 33273838 LEZUXWOMMQXZNI-UHFFFAOYSA-N 454.486 4.487 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C(=O)OC)o3)C2=O)o1 33784896 FUXLWTHTXGFOOJ-YBFXNURJSA-N 467.455 4.349 0 40 JIAB Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)N1CCN(Cc2ccccc2)CC1 38487599 RMRBZWQLAQFXSW-UHFFFAOYSA-N 476.581 4.105 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)cc1 40149838 LIAMLZISGAWIIT-MRXNPFEDSA-N 466.401 4.007 0 40 JIAB COCCn1c(-c2cccc(C)c2)nnc1S(=O)(=O)Cc1csc(-c2cccs2)n1 40152129 OCJJYGIRJOCALZ-UHFFFAOYSA-N 460.606 4.059 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3cccnc3)nc12 40484851 SNSPURODVKQJBO-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB Cc1ccc(OCc2cc(=O)n3c(C)csc3n2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 41089508 GVIOPYLSMKUDHQ-UHFFFAOYSA-N 475.979 4.406 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 44802638 HTLAVXXIIFCOLX-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CCCCN(C)C(=O)Cn1cnc2sc(-c3nc(-c4ccc(Cl)cc4)no3)c(C)c2c1=O 49001693 JTXIHMCCTKCWEQ-UHFFFAOYSA-N 471.970 4.395 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccccc3COc3ccccc3)CC2)c1C 58169345 WIZLPPCDKRQRCR-UHFFFAOYSA-N 457.574 4.279 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@]23C(=O)Nc2ccccc23)cc1 61999503 PICJIFBNVOJSFY-LPKQAODOSA-N 477.564 4.318 0 40 JIAB biogenic O=S(=O)(Nc1cccc(-n2cccn2)c1)c1c(Br)cc(F)cc1Br 62577439 QWAPIJSBZWPJBD-UHFFFAOYSA-N 475.137 4.337 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCSC)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 64164091 UZAGMHTVNWVYRT-VRXSFPRUSA-N 490.025 4.183 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1ccccc1CN(C)C1CCCCC1)n2CC 69844096 MDNXAXMAHVYDMD-UHFFFAOYSA-N 466.630 4.083 0 40 JIAB Cn1c(Cc2csc(NC(=O)c3cc(-c4ccncc4)nc4ccccc34)n2)n[nH]c1=S 72318907 SHLLRZISRJORNP-UHFFFAOYSA-N 459.560 4.387 0 40 JIAB CN(C)C(=O)c1cccc(NC(=O)NCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 89312126 QGAANMJNGBEMJN-UHFFFAOYSA-N 491.558 4.131 0 40 JIAB O=C([C@H]1CCCN(c2nc3ccccc3s2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 90504337 GGHLMFVYWQAYDP-INIZCTEOSA-N 475.540 4.275 0 40 JIAB CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95947503 IVRDZZCTCOTSKW-KSSFIOAISA-N 482.624 4.196 0 40 JIAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)c1 96113974 GUWDSXWCQTUUBL-BWKNWUBXSA-N 487.464 4.071 0 40 JIAB biogenic CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102084164 WMLQANMTBYRRIU-QALHXSLCSA-N 470.525 4.062 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 102782890 AHZGRDDWOUVJIH-HDMKZQKVSA-N 461.948 4.288 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc4ccccc4c3)Oc3ccccc32)cc1 222799080 GOELBUHVCHCYOW-SANMLTNESA-N 488.565 4.121 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl 223068201 VBXWYFWDYMASKC-CQSZACIVSA-N 453.764 4.035 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223698035 USENKLQNJQAIMD-RTWAWAEBSA-N 485.407 4.170 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224093881 WKXCDBNQWTZDSM-HXUWFJFHSA-N 469.585 4.319 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 224509516 FSBCJOSYDPLFDQ-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB C[C@@H](C(=O)NCc1ccc(OCc2ccc(F)cc2)cc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 224512022 NYTHTTFQVBGCJJ-INIZCTEOSA-N 492.519 4.154 0 40 JIAB CC(C)Sc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224534876 AFBRLAHDYKLMHN-SECBINFHSA-N 469.441 4.139 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCCc1ccc(F)cc1 224565414 FZBRRZSZUWIEFT-UHFFFAOYSA-N 489.366 4.123 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224691707 IIVPCVCVUJBEIF-HSZRJFAPSA-N 492.085 4.495 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1C 225261071 RMMFCRSUKCBJRT-IZZNHLLZSA-N 498.612 4.338 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225383540 ZKTJRISMPXXIHB-RBUKOAKNSA-N 458.624 4.269 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)c(C)c1 225461955 JANLQFSCCRSWFQ-AWEZNQCLSA-N 498.215 4.062 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584426 YMBUPFRKUOKEFS-HXUWFJFHSA-N 473.976 4.239 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC(C)C 225595340 RMTHNTNBGIJAFY-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225627190 NUSZUQXOBFHWIU-DQEYMECFSA-N 477.634 4.148 0 40 JIAB CC[C@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225815963 BOIKBSVELOZPAT-QGZVFWFLSA-N 453.457 4.330 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(F)cc1 226060016 RNXVBKIJYUMUBW-UHFFFAOYSA-N 471.392 4.362 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21 245333880 BRHCYBCSCYNYAA-XIFQGDJWSA-N 473.566 4.269 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)c2ccccc2)N2C=Cc4ccccc4[C@@H]32)c(OC)c1 248145091 SBEAYHPAOROGRS-ROXDYWFKSA-N 480.520 4.102 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)o2)cc1 255941936 YGYULCUFZWMCGI-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)c4sc(NC(C)=O)nc4C)C3)o2)cc1 257219785 DICLHDRLMJXRPP-QGZVFWFLSA-N 454.552 4.017 0 40 JIAB CC(=O)N1CCN(C(=O)C2(c3ccccc3)CCCCC2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 257220705 DLTZIFMNUNYNSK-QHCPKHFHSA-N 458.606 4.314 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc(CC(C)C)nn1C 257224740 FDDFYRFACKCVGC-AEIUDCSLSA-N 462.638 4.234 0 40 JIAB Cn1c(=O)n(C)c2cc(CCC(=O)N3CCC[C@H]3c3cncc(Cc4cccc(Cl)c4)n3)ccc21 257251810 JSIHJYFHWPNMAR-QHCPKHFHSA-N 490.007 4.208 0 40 JIAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCS(=O)(=O)N4CCCCC4)CCOCC3)c2)c1 257270610 MUXPHPZMGCDPEN-UHFFFAOYSA-N 498.689 4.242 0 40 JIAB Cc1cc(OC[C@]2(CC(N)=O)CCCN(C(=O)COc3ccc(Cl)cc3)C2)ccc1Cl 257270925 MWFFIPHGXCVUTA-QHCPKHFHSA-N 465.377 4.244 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)C[C@@H]1Oc1ccc(F)cc1 257298521 RMBTWEQOFWOPSJ-AZGAKELHSA-N 469.532 4.436 0 40 JIAB Cc1cc(O)cc(=O)n1CC(=O)N1CCC[C@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257299656 RQZBCFUYFPGHEJ-QFIPXVFZSA-N 471.479 4.231 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCc3cccnc3)n2)C1 260710264 GCHSEDJMWROVJI-IBGZPJMESA-N 473.650 4.157 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 260800682 UQLQSDHYOQWBGL-MRXNPFEDSA-N 476.649 4.240 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)c3ccccc3)c2)cc1 408556825 KCEWWHCKUBJMCT-UHFFFAOYSA-N 468.531 4.315 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 408640992 BXIVQQBPWYAKIS-CQSZACIVSA-N 450.716 4.190 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1 408647135 BCVLBIZDNNDWNB-TZYAJKAJSA-N 463.530 4.280 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)CC1=O 408647188 WPIKZBZWFIWRDG-FEWCVYDTSA-N 474.557 4.133 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc3ccccc23)cc1 408665045 SHFCSEKWOIOYBI-UHFFFAOYSA-N 462.502 4.307 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2cccc(OC)c2O)C1=O 408870761 WTPBOWVXBCCEPU-PXNMLYILSA-N 482.436 4.103 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3)cc2)c1 408921720 VXUDTJQSKHMFCX-UHFFFAOYSA-N 472.588 4.377 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(C)C)c(OC)c2)C1=O 409361469 CGBNKKAYYOWHCY-MTJSOVHGSA-N 470.547 4.414 0 40 JIAB Cc1nc(NC2CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)c2cc(C)sc2n1 585293494 YEURGMWAXYEEHP-UHFFFAOYSA-N 481.666 4.096 0 40 JIAB O=C(c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)N1CCC(n2c(O)nc3ccccc32)CC1 607988664 OMNJUWKBQLIFGE-UHFFFAOYSA-N 494.551 4.058 0 40 JIAB O=C(N[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccccc1COC1CCOCC1 622431216 WLKYXLFOMGQUFD-KRWDZBQOSA-N 483.918 4.458 0 40 JIAB O=C(N[C@@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1)c1ccccc1COC1CCOCC1 622431217 WLKYXLFOMGQUFD-QGZVFWFLSA-N 483.918 4.458 0 40 JIAB CN1CCCCCN(C(=O)CCc2cnn(C)c2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583582 XBPWRAVKCSLNAP-VWLOTQADSA-N 488.632 4.128 0 40 JIAB CN(C)c1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1 2087183927 MLLSABGNWPXCTN-UHFFFAOYSA-N 455.490 4.418 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)cc1 905597 IQKOFZDXEJLGEW-UHFFFAOYSA-N 451.548 4.419 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 926202 GWKWOGHIOUXOOS-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB COc1ccc2cc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3C(=O)CCC(=O)O)c(Cl)nc2c1 1299492 AFCIEPLCJWBCIG-HXUWFJFHSA-N 497.935 4.457 0 40 JIAB O=C(NC1CCCCC1)N(CCc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335923 JLGSVKPSTMOMDN-UHFFFAOYSA-N 461.562 4.386 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c2ccccc2)cc1 2376820 XBQAKUBMBCZBHV-RUZDIDTESA-N 489.549 4.215 0 40 JIAB C[C@@H]1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2C1 2475037 IQHOLQLYDHNCLW-OAHLLOKOSA-N 453.589 4.272 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1 2632179 JUFVNMSNXSPGFG-UHFFFAOYSA-N 491.638 4.412 0 40 JIAB O=C(Nc1nnc(C2CC2)s1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 3265646 NBWJCQOINXUWLO-UHFFFAOYSA-N 468.482 4.487 0 40 JIAB COCCNC(=O)CSc1nnc(Cc2cccc3ccccc23)n1-c1ccc(C)cc1C 3430476 DOCXIINTMDAKMK-UHFFFAOYSA-N 460.603 4.483 0 40 JIAB C[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl 3477867 KMWLHFWFNAOSEN-BONVTDFDSA-N 466.350 4.149 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(C)c1 6078215 KTXZQNWBAWFMOJ-UHFFFAOYSA-N 480.634 4.496 0 40 JIAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(CC)cc2)cn3CC)CC1 8596660 AOACOAUYPDXDKG-UHFFFAOYSA-N 485.625 4.088 0 40 JIAB COc1cc(C(=O)N[C@H](C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C(C)C)cc(OC)c1OC 8670544 FFBXCCHPJUEOSG-AVEANSLWSA-N 472.626 4.188 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)Nc1cccc(Cl)c1Cl 8687700 YWQCZZFUOKBMFA-ZDUSSCGKSA-N 498.322 4.369 0 40 JIAB COc1ccc(/C=C(/NC(=O)c2ccc(OC)cc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 8691512 OURQPBZRAWHPSN-YZSQISJMSA-N 469.541 4.315 0 40 JIAB aggregator CC(C)(C)c1ccc(OCCC(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 8826267 JAVKUZLFYJVUCI-UHFFFAOYSA-N 467.610 4.065 0 40 JIAB COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(F)cc4)ncc3Cl)sc2c1 8916998 QAVQOQBHCLXZMQ-UHFFFAOYSA-N 492.941 4.114 0 40 JIAB Cn1c(=O)c2c(nc(NCc3ccccc3Cl)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O 8934166 AJONMONTUCNUGE-UHFFFAOYSA-N 478.767 4.054 0 40 JIAB CCN1C(=O)c2cc(NS(=O)(=O)c3cc(OC)ccc3OC)ccc2Oc2ccccc21 8961098 LEQHRZRESGTNRH-UHFFFAOYSA-N 454.504 4.277 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1 8965983 ZVZQKKJEXFQVIW-UHFFFAOYSA-N 471.485 4.145 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc2c(c1)OCCO2 9217367 OUGKMQYRZQRGPC-CQSZACIVSA-N 456.593 4.006 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)c(C)c1 9265173 JEFXLXRQFZBWNK-UHFFFAOYSA-N 478.603 4.253 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302535 ACIYPYUDEJAGQJ-LLVKDONJSA-N 499.449 4.419 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cc2c(C)c3c(cc(C)c4c(C)coc43)oc2=O)CC1 9341558 JIMJGESPDZDWIK-UHFFFAOYSA-N 460.530 4.364 0 40 JIAB NC(=O)c1nc(-c2ccc(OCc3ccccc3)cc2)nc2c1[nH]c(=O)n2-c1cccc(Cl)c1 9407952 PWXUHRMHTPDORE-UHFFFAOYSA-N 471.904 4.107 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCC3=O)nnc2-c2ccccc2Cl)cc1 9466521 QSHIBLBODSQXQR-UHFFFAOYSA-N 456.955 4.228 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 9583274 RNWDOJRFHBYOBP-UHFFFAOYSA-N 463.490 4.027 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2C1=O 9612693 RBSOJJGVRZMQQC-UHFFFAOYSA-N 491.569 4.160 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 9641230 YRXNCFDBFQBOGI-UHFFFAOYSA-N 479.602 4.115 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9664677 JKDAVUVLUZOGHE-UHFFFAOYSA-N 480.586 4.432 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)CC)cc1)c1nc2ccc(F)cc2s1 9707942 UNYLDKXNRIGCDG-UHFFFAOYSA-N 463.600 4.218 0 40 JIAB COc1ccc(/C=C/C(=O)N(C)Cc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCCCC1 9835780 ZIZIBUIZUFMYJG-FYWRMAATSA-N 497.661 4.142 0 40 JIAB CCc1oc2ccccc2c1CN(C)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 9836292 CEBZRHRAIQEIBA-UHFFFAOYSA-N 486.498 4.327 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2OC)cc1 9876333 ASZYLZOFBCPORM-UHFFFAOYSA-N 466.559 4.408 0 40 JIAB O=C(Nc1cc2c(cc1[C@@H](O)c1ccccc1)OCCO2)c1cccc(I)c1 9972084 UQCGKHZDOAGHDJ-NRFANRHFSA-N 487.293 4.396 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2Cl)c1 9974261 WLZZOVPACKNTST-YADHBBJMSA-N 495.915 4.431 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)[C@@H](CC(C)C)N1C(=O)c3ccccc3C1=O)CC2 9989776 MBRMPONQHIXSHH-JOCHJYFZSA-N 464.562 4.080 0 40 JIAB CC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)nc1-c1ccccc1 10186796 AGIFBIIMBWFALX-UHFFFAOYSA-N 475.617 4.114 0 40 JIAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1ccccc1Sc1ccccc1 10276101 PKZQQDGBATWXLM-KRWDZBQOSA-N 455.605 4.117 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1 10707703 DRAIKTGMQMMDKC-UHFFFAOYSA-N 478.614 4.461 0 40 JIAB Cc1cccc(-c2nc(Cn3c(=O)c4c(C)cc(C)nc4n(-c4ccccc4)c3=O)c(C)o2)c1 12462872 JOFCGOOAZXPJSR-UHFFFAOYSA-N 452.514 4.484 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 12507905 BUGDPVGDIOOHPC-OAHLLOKOSA-N 458.511 4.135 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1 12520063 URHWUSLTKGCIDY-RRQZXNHTSA-N 478.568 4.247 0 40 JIAB O=C(COc1ccc(Br)cc1F)Nc1cccc(I)c1 12529517 JOKKGFZVVFTJJK-UHFFFAOYSA-N 450.045 4.210 0 40 JIAB CCN(Cn1nc(-c2ccccc2)n(-c2ccc(C)c(C)c2)c1=S)[C@H]1CCS(=O)(=O)C1 12554838 SWKKIAKHLAWBTM-NRFANRHFSA-N 456.637 4.154 0 40 JIAB COc1cc(OC)c(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1Cl 12560589 ZAFNFAZIXNOHIP-UHFFFAOYSA-N 490.921 4.139 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccccc1OC 12600518 QEBWNWQJQJQJMF-UHFFFAOYSA-N 493.589 4.471 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1CCC(=O)O)C(=O)Nc1ccc(F)c(Cl)c1 12771952 NSAXNXWFJTXAKB-JTQLQIEISA-N 454.936 4.393 0 40 JIAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCCN(C(C)C)C(C)C)c1 12774552 ISZGVVFLQTZYKV-UHFFFAOYSA-N 450.583 4.405 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)CSc1nnc(C)s1 12904097 QOLIJCNBOPHEIW-UHFFFAOYSA-N 479.605 4.500 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1C 13096263 VUSPLJJZDUQZIE-DEOSSOPVSA-N 488.556 4.479 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(Cl)c(N2CCCC2=O)c1 13126613 GJHINBOFADONJG-UHFFFAOYSA-N 456.955 4.165 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494648 VDYOLKRBAYODPC-UKILVPOCSA-N 472.593 4.156 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506568 XAUYEUHDKAJUFQ-DEOSSOPVSA-N 481.499 4.121 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507710 KMHHRGLWIUPMKX-QHCPKHFHSA-N 465.575 4.294 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(OC)c(OC)c1 14083493 HISAJYRLMJXMHB-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)N[C@H](c2ccc(OC)cc2)C2CC2)cc1 14109404 JEVFJBOPGZLWPD-HXOBKFHXSA-N 459.612 4.237 0 40 JIAB N#Cc1ccc(-c2ccc(OCC(=O)N/N=C/C=C/c3cn(Cc4ccccc4)nn3)cc2)cc1 15517483 SYERQAQTVXRCHX-ZJPTUKFHSA-N 462.513 4.059 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Br)cc1C(=O)O 16215151 FHWUIHFMQTWRQL-UHFFFAOYSA-N 459.321 4.436 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 16478836 NINXXIZRJGDCSD-UHFFFAOYSA-N 454.636 4.491 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@@H]3c3ccccc3)CC2)cc1 16963770 DHNAXGZVEGDHPQ-VWLOTQADSA-N 496.654 4.332 0 40 JIAB COc1cc(-c2nc(CSc3nc4ccccc4c(=O)n3C)c(C)o2)cc(OC)c1OC 16991548 OJXPEXDNEZGLAQ-UHFFFAOYSA-N 453.520 4.215 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)cc1F 20009687 UYFJDLPTGPORCJ-IBGZPJMESA-N 480.920 4.155 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1cc(F)ccc1F 20022143 MIXVDVLLIMZFLR-UHFFFAOYSA-N 472.513 4.432 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(OC)c(OC)c4)c3)nc2s1 20859340 IFACVTPWLWHPDX-UHFFFAOYSA-N 494.573 4.342 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)c2Cl)cc1 20927548 DQMBMVPUFYNBAB-QFIPXVFZSA-N 470.976 4.144 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(C)cc2)CC1 21577407 DCAMSOZZOVJSBL-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1Cl 22269600 HJBFFJUXHULAGO-NRFANRHFSA-N 488.993 4.276 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccc(C)cc1 22430635 ZEYQIBOVMAEMJI-UHFFFAOYSA-N 466.603 4.468 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1OC 22431530 DAAMZLYXCGKOEX-SFHVURJKSA-N 486.565 4.224 0 40 JIAB COc1ccc(CNC(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1OC 22510084 MPSNSSXKLMAMBR-UHFFFAOYSA-N 455.555 4.433 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(-c3c(C)nn(C)c3C)nc3c2c(C)nn3C)sc(C)c1C 22577643 UEMQZKBWDHDNGJ-UHFFFAOYSA-N 466.567 4.011 0 40 JIAB O=C(NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1)Nc1ccccc1 22851509 REDIHNBXTSWQEQ-QHCPKHFHSA-N 462.525 4.239 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1 23144025 YVQLYBYYHGLERM-UHFFFAOYSA-N 473.913 4.296 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CN1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccccc1)C2=O 23882130 YYOCHNCJWRZXKN-GPYVYJEHSA-N 477.605 4.500 0 40 JIAB Cc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 25965199 BMXORCFNXHAPJK-UHFFFAOYSA-N 451.514 4.034 0 40 JIAB O=C(c1ccccc1Br)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 28228549 GJFOZMBIUPPJEG-SFHVURJKSA-N 458.377 4.432 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1Cl 30862398 TYGLXYKAYKJDEY-UHFFFAOYSA-N 460.939 4.075 0 40 JIAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccnn1Cc1cccc(Cl)c1Cl 32810821 WMCOENOQSCZTTI-UHFFFAOYSA-N 450.351 4.003 0 40 JIAB Cc1ccc(C)c(OCC(=O)Nc2ccc(Cl)cc2OCc2cc(=O)n3oc(C)cc3n2)c1 35378634 RIEZLUHZQXWYEA-UHFFFAOYSA-N 467.909 4.463 0 40 JIAB COc1ccc2nc([S@@](=O)Cc3ncc(COC(=O)c4ccccc4C)c(OC)c3C)[nH]c2c1 44136643 QANBBKVJRGFSTF-UUWRZZSWSA-N 479.558 4.257 0 40 JIAB in-vitro Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3C)c(=O)c3sccc32)c(C)c1 57493428 CFLIFFILPYVABP-UHFFFAOYSA-N 451.523 4.225 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN[C@@H](C(=O)N3CCCCC3)c3ccccc3)n2)c(OC)c1 62626155 ICFTYTKIGKSXBH-XMMPIXPASA-N 494.617 4.109 0 40 JIAB Cc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c(Br)c1 67300710 CNCRKIKNFZMWSR-UHFFFAOYSA-N 490.785 4.117 0 40 JIAB COc1ccccc1OCCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21 68713337 UNJYYXZTLAWUMB-VWLOTQADSA-N 496.357 4.344 0 40 JIAB O=C(NC1CCN(CC2CCCCC2)CC1)c1ccc(S(=O)(=O)NCc2cccs2)cc1 69982675 HBSWUAHZPYKXKN-UHFFFAOYSA-N 475.680 4.001 0 40 JIAB CCN1CCN(c2ccccc2NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)CC1 71867247 GCCIWBBVTIAMPM-UHFFFAOYSA-N 455.562 4.308 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)c2ccccc21 84311385 FTEPBJCJXSOROF-BGYRXZFFSA-N 472.541 4.137 0 40 JIAB NC(=O)Cc1ccc(C(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)s1 95926045 FQSKJGPTSHZCAF-QINSGFPZSA-N 472.522 4.444 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Oc2ccc(/C=C3/N=C4CCCCCN4C3=O)cc2OC)cc1 96924910 HGNUUVBHFOQQHZ-LBSLPOPVSA-N 463.534 4.265 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@H]1C(=O)c1ccc(C(=O)[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100570004 LDEVJZOGDZKACE-DNQXCXABSA-N 478.508 4.130 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102418929 WZAPWOPSUNHVFW-FNZWZJOASA-N 489.410 4.418 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113936031 NTDDGDMBQCGTHK-UHFFFAOYSA-N 488.537 4.076 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c2ccccc12 222584297 HQCDTCJYUHWBSR-UHFFFAOYSA-N 488.871 4.207 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1C 222671704 LITJJRVWDXVZTD-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1 223160339 QVFJNBOJSFKYCI-IBGZPJMESA-N 464.587 4.257 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1C 223461599 AMZWWCAEUDLDCK-ISKFKSNPSA-N 456.652 4.464 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 223760143 XFTVPOQJLSEHFU-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224231477 QQCORTNIEQKEHG-HHHXNRCGSA-N 499.592 4.409 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(-c2ccccc2)cc1 224358129 IACRNVGWDINHGZ-UHFFFAOYSA-N 464.587 4.337 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 224359480 SXMLLQJXAZVSTI-UHFFFAOYSA-N 467.031 4.336 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224704469 WKVVOYIIWDWGTE-JOCHJYFZSA-N 490.069 4.043 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 224774783 WVGJNPZPVZRWBC-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O 224914147 UKXDKEDSQKCPOG-UHFFFAOYSA-N 450.004 4.434 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)ccc3OC)cc2)c(OC)c1 225037083 WZVXENLPGJLRHH-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)c2)CC1 225169363 DCWNPBLUBMPGGJ-UHFFFAOYSA-N 473.620 4.317 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1 225822588 MRSPDNWVPKKCHO-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB Cc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccccc2Cl)n1 225938330 FBVVHBULRRPYJC-UHFFFAOYSA-N 453.015 4.252 0 40 JIAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCOc2ccccc21 226021639 YBFPMHQFEPFBDM-UHFFFAOYSA-N 474.941 4.096 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2cccc(C)c2)cc1 226031214 XOMACBJWIOIVJN-UHFFFAOYSA-N 454.567 4.292 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)C(C)(C)NC(=O)c3ccccc3)CC2)n1 257291356 QGPNOADXGOTCJY-UHFFFAOYSA-N 458.562 4.492 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(F)cc2)cc1 260793110 JWDPZCNFZAMIBW-IBGZPJMESA-N 470.566 4.340 0 40 JIAB CCCOc1ccc(N(CC(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260949509 XLCBCXNICJJUGE-XMMPIXPASA-N 458.624 4.388 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 408545411 LFTYTCSEYQOQFT-SFHVURJKSA-N 495.601 4.301 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408647766 XKMDUILONBVZJO-AVVAAUGASA-N 486.568 4.272 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@H]2C1 408653649 ADYMONHIFPSGBE-OLMNPRSZSA-N 454.910 4.061 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)o2)c1 408665578 TZZIRXPYQOZUMC-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)cc1 409055792 QCINMAACUMBHNK-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)c1 409095113 HGHRLTKLGKSPKS-DEDYPNTBSA-N 468.435 4.336 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409135583 RINMAPHJLMDRBC-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409164844 OODHDKDYGMSDPW-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB COC(=O)COc1cccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)c1 524731897 OHEGYIZDATULPJ-VWLOTQADSA-N 487.556 4.049 0 40 JIAB biogenic Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)NC1CCN(Cc2cc(Cl)cc(Cl)c2)CC1 622505213 UOPUJIGRZZGFSV-UHFFFAOYSA-N 496.460 4.236 0 40 JIAB CCN1CCCCCN(C(=O)CCCn2cncn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582839 BOQPUSBKHWTBJO-QFIPXVFZSA-N 469.630 4.027 0 40 JIAB CNC(=O)c1cc(NC(=O)[C@H]2CC(=O)N([C@@H](C)C34CC5CC(CC(C5)C3)C4)C2)ccc1Cl 1565524845 QKUZNJAEZQXVHO-LUAFBFHPSA-N 458.002 4.092 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCn2ccnc2)Cc2ccccc21 2037912789 FYJABBSTYGECLN-UHFFFAOYSA-N 467.658 4.043 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Cl 1263192 UVFNZSSWKROLPV-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB COc1ccc(CCN2CN(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1OC 2411789 JAEXFUNGWXUDBI-UHFFFAOYSA-N 494.548 4.002 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 2974378 MIPPECNWVPYROK-KRWDZBQOSA-N 467.591 4.486 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccc(OC)cc4s3)c2)cc1 3479376 QRPURZCRPFUJKB-UHFFFAOYSA-N 483.571 4.391 0 40 JIAB CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)c1ccc(C)cc1 6089669 IPLVBVAGECHINQ-UHFFFAOYSA-N 458.628 4.283 0 40 JIAB CCCCn1c(S[C@@H](C)c2nc3sc(C)c(C)c3c(=O)[nH]2)nc2cc(S(N)(=O)=O)ccc21 6153417 SQWUBBSJZFMUGE-ZDUSSCGKSA-N 491.664 4.252 0 40 JIAB Cc1cccc(Cn2c(SCc3ccc4ccccc4c3)nc3c2c(=O)n(C)c(=O)n3C)c1 8856761 GQDYKECFHFUTCT-UHFFFAOYSA-N 456.571 4.236 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)ccc2N1 8897805 PMBSHXUIAQHPIG-SFHVURJKSA-N 468.966 4.247 0 40 JIAB CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(C)c(Br)c2)CC1 8925893 SCGPBECJQKUHHP-UHFFFAOYSA-N 459.384 4.293 0 40 JIAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)c(C)c3)nn12 9064518 OZMJTSLGMWMIHP-UHFFFAOYSA-N 450.593 4.467 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C[C@@H]2CCCO2)cc1 9166725 NEXZOPZWJQEPFY-QAPCUYQASA-N 463.563 4.223 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)c(C)c1 9265143 WQDKVHRGZFBJEZ-UHFFFAOYSA-N 485.613 4.474 0 40 JIAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1OC 9281648 JXOTUBXGEMPXRV-MRXNPFEDSA-N 455.879 4.065 0 40 JIAB COc1ccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1OC 9410700 HONKDBRECWEONY-DLBZAZTESA-N 487.430 4.286 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1 9414893 VLLICIFBJLCNKR-UHFFFAOYSA-N 467.938 4.352 0 40 JIAB CCn1c(S[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9415391 GSBHOSTXKFEYLY-QFIPXVFZSA-N 496.614 4.184 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)cc1 9446054 DJSFFGYHONKZEH-UHFFFAOYSA-N 458.609 4.413 0 40 JIAB Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 9509484 SFEPBVHHNJQKFU-INIZCTEOSA-N 481.574 4.198 0 40 JIAB Cc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cc(=O)n2c1 9515862 BTCYVYIHIDSFTI-LJQANCHMSA-N 467.982 4.386 0 40 JIAB Cc1ccccc1Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O 9519284 OWJYWBBJGVWOQZ-HNNXBMFYSA-N 463.969 4.003 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1ccc(OC)c(OC)c1)SCC2 9603097 CTIQGRXILURBLV-UHFFFAOYSA-N 499.614 4.027 0 40 JIAB CCN(CC)Cc1nc(N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c2c(C)c(C)sc2n1 9613862 JBOFSWHGKXTBQW-MRXNPFEDSA-N 494.665 4.350 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2 9708666 ZGQWBLVVADDYPC-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB CCCn1c(CCC(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9731509 ZBEDZUUUQZZJMM-QHCPKHFHSA-N 494.661 4.357 0 40 JIAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)sc2c1 9864657 KQHVRVHSSCHFIR-UHFFFAOYSA-N 456.505 4.205 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(OC)c(-c2ccc(OC)cc2)c1 9882764 XILCQZWQUWKOGA-UHFFFAOYSA-N 491.573 4.476 0 40 JIAB CCc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(=O)c3ccccc3)CC2)cc1 9907886 CQYFLGXLBZCMFP-UHFFFAOYSA-N 471.557 4.250 0 40 JIAB CCCCCn1c(=O)n(-c2ccc(CC)cc2)c(=O)c2c3c(sc21)CN(C(=O)OCC)CC3 9938924 QTSMJSHEQLOJEM-UHFFFAOYSA-N 469.607 4.481 0 40 JIAB CNS(=O)(=O)c1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc(C)c1C 10235784 DTUPNZNSAFTIHB-UHFFFAOYSA-N 478.039 4.494 0 40 JIAB O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692633 NKIUNRNETSZUSU-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB COc1c(Br)cc(Cl)cc1NCC(=O)Nc1ccc2c(c1)CCN2C(C)=O 10944892 SSNNYXPVBYOYED-UHFFFAOYSA-N 452.736 4.071 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(CCSC)[nH]2)sc2c1CCCC2 12413876 PBUZLHWMDZKZAZ-UHFFFAOYSA-N 453.655 4.471 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1ccc(F)c(Cl)c1 12415610 GDKXLRGHYMKCLZ-UHFFFAOYSA-N 458.946 4.264 0 40 JIAB O=C(CSc1nc(-c2ccccc2)cs1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 12550012 ZAPOXBANZXJLQL-IBGZPJMESA-N 458.630 4.118 0 40 JIAB O=C1CCCN1c1ccccc1NS(=O)(=O)c1cc(Br)ccc1Br 12557186 CTKGNNOUHXCZFY-UHFFFAOYSA-N 474.174 4.139 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2[C@H]2CCCC[C@@H]2C)cc1 12566713 LMCQMAISIVVNIB-YJBOKZPZSA-N 459.616 4.421 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12713540 CUEIFUHNKJFQDO-HSZRJFAPSA-N 479.581 4.317 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O 12752782 AGAAXBBSDWTPOX-PBHICJAKSA-N 459.637 4.122 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1 12754651 ILIXZLDBONHIKI-UHFFFAOYSA-N 457.577 4.028 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c(C)c1 12789494 PLVFBLYHQSFNTF-IBGZPJMESA-N 451.386 4.248 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(CCC(N)=O)c3ccccc3)nc3ccccc3c2=O)c1C 12801607 QMLCDQHEYHOHLM-UHFFFAOYSA-N 486.597 4.003 0 40 JIAB CC1(C)Oc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N(CC(=O)N2CCCCC2)C1=O 12875689 YBBJZTRATDDKMK-UHFFFAOYSA-N 473.932 4.248 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1 13039264 WECOXVKRVODFHN-UHFFFAOYSA-N 462.502 4.125 0 40 JIAB S=c1n(CN2CCN(c3ncccn3)CC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 13072867 GNNOLUOASFLFEX-UHFFFAOYSA-N 463.998 4.293 0 40 JIAB O=C(Nc1ccc2ccccc2c1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 13098964 BEBHBQFSAOOTDE-UHFFFAOYSA-N 460.511 4.299 0 40 JIAB CCOCCCN(C(=O)Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13497891 KJYIHVUVEPHTHO-RUZDIDTESA-N 488.650 4.363 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCCO4)nc1C 13503643 JDVACXNEYRWYJC-UHFFFAOYSA-N 473.576 4.241 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 13735481 LRTPXSUYUVSXSX-GOSISDBHSA-N 479.554 4.011 0 40 JIAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C2SCCCS2)cc1 14242729 SJBCKAYCCJFAAH-NRFANRHFSA-N 470.616 4.316 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 14411194 VSLPAXLVKUJWSI-UHFFFAOYSA-N 465.575 4.051 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 15477320 OFJFWSXABVHYCA-QFIPXVFZSA-N 483.590 4.046 0 40 JIAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)cc2)c2cccs2)cc1 15780887 APZFDDDPJZJMMC-IBGZPJMESA-N 480.405 4.464 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Cl)c2)C1=O 15956153 WUPCSJVEIOVOKZ-RCZVLFRGSA-N 465.981 4.321 0 40 JIAB biogenic CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 18151169 KTPHLMAJDXAPNR-UHFFFAOYSA-N 479.042 4.233 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(CCc3ccccc3)c3nc4ccccc4n32)cc1 19962163 HEQYWABKTQFERS-DEOSSOPVSA-N 482.540 4.372 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4cc(C)ccc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19972829 CDVFBWZIZNBBBZ-VWLOTQADSA-N 485.636 4.106 0 40 JIAB COC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2s1 20016459 XTOVFZPKKFXXPW-UHFFFAOYSA-N 493.006 4.381 0 40 JIAB Sc1nnc(COc2ccc(Br)cc2Cl)n1-c1ccc2c(c1)OCCO2 20494291 PGVNRDIAUBWWNW-UHFFFAOYSA-N 454.733 4.322 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)CC(C)C)cc2)CC1 21580027 OJLZHGHBFKCKMK-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)cc1 21703695 XYGNJHREJLAJFL-APWZRJJASA-N 458.942 4.082 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3cc(F)ccc3C)cc2)S(C)(=O)=O)cc1 22231970 PYNPXSIBQDXWTL-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB CCc1ccc(-c2noc(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)n2)cc1 22358806 RRRYHASWYKMCDM-UHFFFAOYSA-N 491.617 4.024 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)cc1C 22913694 KWOXVSUEUAZATL-UHFFFAOYSA-N 464.031 4.363 0 40 JIAB COc1cc(-c2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)o2)cc(OC)c1OC 22918039 NSZDCHATYMJZHM-UHFFFAOYSA-N 491.013 4.327 0 40 JIAB CCS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc1 23074715 KLGITUFNSVJCSQ-SFHVURJKSA-N 457.379 4.180 0 40 JIAB CN1CCc2nc(NC(=O)C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)sc2C1 23607607 JTACKKUGUHSCQD-UHFFFAOYSA-N 459.925 4.053 0 40 JIAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1 23995079 NWTICIWOVKNWKG-UHFFFAOYSA-N 492.674 4.239 0 40 JIAB CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 24607229 YMMGSGKCUWZJEI-UHFFFAOYSA-N 450.988 4.308 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)c(C)c1 25056419 XEDHYXOJJKIVIZ-NHCUHLMSSA-N 495.670 4.496 0 40 JIAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)c2ccc(=O)n(CCOc3ccccc3)n2)c1 25250281 DDHPITIBUZWZGP-UHFFFAOYSA-N 469.501 4.219 0 40 JIAB Cc1ccc(CN2C(=O)/C(=c3\sc4nc(/C=C/c5ccccc5)nn4c3=O)c3ccccc32)cc1 27022553 PPQAUYCTSOLXFI-PBTXOSIISA-N 476.561 4.095 0 40 JIAB Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 30756604 NXVZWWRVGSKZDE-KRWDZBQOSA-N 456.593 4.322 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1Cl 30871223 XCKUTAHFKYPALC-DEOSSOPVSA-N 472.994 4.329 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@H](C(=O)N(C)C)Oc4ccccc43)cccc2c1=O 32810501 CWTIYIYJTDEZAS-HSZRJFAPSA-N 468.509 4.264 0 40 JIAB O=C(CN1C(=O)[C@H](c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1OC(F)F 32818837 BBDVKIWKNXQRMB-QFIPXVFZSA-N 465.456 4.432 0 40 JIAB COc1cccc(N2CCN(CC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)CC2)c1 35414300 GVJDNPIQUJDMAU-OAQYLSRUSA-N 466.632 4.318 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)CNc2cccc(C(=O)N(C)C)c2)sc2c1CC[C@@H](C)C2 40057102 MSDBCVGKHGEFKK-OAHLLOKOSA-N 457.596 4.191 0 40 JIAB Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)OCC(=O)N(C)[C@H]3CCCc4ccccc43)c12 40057444 DRGPNOVSLBVYBW-NRFANRHFSA-N 458.518 4.230 0 40 JIAB C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(Cl)cc1 57315378 UULMKNINNBXLSM-KRWDZBQOSA-N 450.004 4.194 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985841 PTNHVQQYLYRTMW-XMMPIXPASA-N 494.569 4.075 0 40 JIAB O=C(c1nnn(-c2ccc(Cl)cc2)c1-c1cccnc1)N1CCC(N2CCCCC2)CC1 67262855 YVOMERDQEHSOEW-UHFFFAOYSA-N 450.974 4.073 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)c(OC)c1 68713129 CJEIXNKBVVKDMU-RUZDIDTESA-N 451.906 4.365 0 40 JIAB CN(C)c1ncc(-c2ccccn2)c(C2CCC(CNC(=O)c3cc(C(F)(F)F)n(C)n3)CC2)n1 72341282 VAUBNDUSPKFUIF-UHFFFAOYSA-N 487.530 4.061 0 40 JIAB CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@H](C3=C(C)C)[C@H]2C1=O 100469576 ZOWFYCUQIGXTKQ-ZGPDXJMCSA-N 451.350 4.159 0 40 JIAB O=c1cccc2n1C[C@H]1C[C@H]2CN(CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)C1 101266814 IMWMUPXTXHAHKK-FPOVZHCZSA-N 468.557 4.109 0 40 JIAB COc1cccc(-c2c(NC(=O)CN3C[C@H](C)O[C@H](C)C3)oc3ccc(Cl)cc3c2=O)c1 101437255 UMYPRMSPZZGQPZ-GASCZTMLSA-N 456.926 4.170 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 101495577 CKZAHMJDNFJSRR-BHIFYINESA-N 484.430 4.471 0 40 JIAB O=C(N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2 102911045 FIGCGDVOHQLTSI-LDSOLPTJSA-N 491.868 4.404 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@H]1C 108990309 XFRBVDDECMBSOW-ZIAGYGMSSA-N 463.365 4.016 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)C[C@@H](c2ccccc2)CC3=O)C1 169682698 IJLJBGRTNQEFOG-XYJFISCASA-N 468.648 4.324 0 40 JIAB CO[C@H]1O[C@@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 197223393 MOKYEUQDXDKNDX-IXSXPGEMSA-N 464.558 4.106 0 40 JIAB CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 222668008 LGFPGFNCIKCDKQ-LLVKDONJSA-N 495.479 4.137 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 222764936 RPVCDKDAERTLEX-UHFFFAOYSA-N 465.000 4.352 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@@H](C)C(=O)NCc2ccccc2)cc1 222954604 REYHIEIYROVOJZ-IBGZPJMESA-N 466.965 4.461 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccccc2)cc1 222993238 NEJGMBWHCQQFAN-QFIPXVFZSA-N 474.601 4.413 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223515352 WBRLSNUUKANNNG-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccccc2C)cc1 223542426 VRRZZOGKGMHHQP-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 223625862 AWQNNKZFJUCEAD-NRFANRHFSA-N 454.567 4.079 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccccc3CN3CCCCC3)ccc21 224854387 XAYWKHYUSXNIJF-UHFFFAOYSA-N 459.637 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(N2CCCCC2)cc1 224978923 KUFHIMHNURBYKU-UHFFFAOYSA-N 471.623 4.041 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225647896 KLVIXMRLKKLQJO-SFHVURJKSA-N 454.548 4.131 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225707329 NYFNXCRJENKTPC-QGZVFWFLSA-N 461.400 4.190 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)c1 257263289 LPDUULLTVXEDGI-QFIPXVFZSA-N 456.546 4.411 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)Nc4cccc(C(=O)O)c4)CC[C@H]3O[C@@H]21 257268078 MKCAXIORGKDASN-SKSFXJLCSA-N 464.562 4.271 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 260767458 OTHAWELKHJPORW-WAIKUNEKSA-N 486.977 4.182 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408638353 BZTJBDKWXZXSBH-CEMLEFRQSA-N 474.557 4.196 0 40 JIAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 408665655 VICXOODVKFZULO-UHFFFAOYSA-N 481.730 4.206 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N1CCN(c2cccc(C)c2C)CC1 408675564 IUHDYNILCSMVPB-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408694778 MOACYKPVCIBHKJ-MRXNPFEDSA-N 466.003 4.053 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)C2)cc1 408701047 QLWZNLUAMIMJLW-HXUWFJFHSA-N 488.606 4.035 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2c(c1)OCO2 408702614 CAGSMHLQBDWNQD-UHFFFAOYSA-N 478.876 4.272 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1)OCc1ccccc1 408738388 SBQHEPOVSGZPDC-XMMPIXPASA-N 456.498 4.432 0 40 JIAB O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1 409057668 HSVHLYHPRDDFMD-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 409064278 OSAYMMSSZFMWEM-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)Nc1ccc2c(c1)OCCO2 409205401 QDNHDAUAOHRDJW-RQZCQDPDSA-N 464.421 4.152 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c(Br)cc1O 409272767 GZWCAYXVKRZROZ-BNCCVWRVSA-N 499.289 4.117 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC(C)C 409353164 YUNYZTPFIWCXFZ-OEAKJJBVSA-N 480.586 4.494 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 409366929 XQXCECYKQNZPIJ-VAWYXSNFSA-N 469.998 4.320 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)c1 409408122 ITAUXSSAXVVPFS-UHFFFAOYSA-N 477.630 4.371 0 40 JIAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)cc1 585271084 QOZGCQVDSGTYCB-MUUNZHRXSA-N 466.622 4.182 0 40 JIAB O=C1CCCN1CCCOc1cccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)c1 585273175 XXRZLWRNLUOAIP-UHFFFAOYSA-N 473.013 4.137 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cc4cccc(F)c4[nH]3)CCO2)C1=O 643556081 GNBYCAXZRXESAI-NDEPHWFRSA-N 493.579 4.172 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2ccccc2)Cc2cc(F)c(F)cc21 643581238 GKRZXRFIIUQRSX-UHFFFAOYSA-N 457.565 4.395 0 40 JIAB O=C(NCc1cccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584220 IZUGXPPMBSGUSS-UHFFFAOYSA-N 457.578 4.107 0 40 JIAB COc1ccc(C2(C(=O)N3CC[C@]4(CN(Cc5ccc(F)cc5)C(=O)O4)C3)CCCC2)cc1 1848352709 PGNWCELLODNRFT-RUZDIDTESA-N 452.526 4.270 0 40 JIAB CCN(CC)CC(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912806 KTALTRKCXDVWJE-UHFFFAOYSA-N 458.691 4.098 0 40 JIAB COc1cccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)c1OC 868458 NSLVKEWFRQMKIN-QGZVFWFLSA-N 461.312 4.009 0 40 JIAB CCc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2Cc2ccccc2)cc1 916420 OQBDIIQKFSRCSM-UHFFFAOYSA-N 462.575 4.469 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OCC)C1c1ccc(O)c(OCC)c1 1459524 PDJNSTQGZPTQRU-UHFFFAOYSA-N 469.509 4.423 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2245152 VIDGEMJXQBIYMP-LJQANCHMSA-N 477.966 4.370 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCc2ccc(OC)c(OC)c2)cc1 2424722 FUQBOCCRCJAMSQ-UHFFFAOYSA-N 494.573 4.111 0 40 JIAB O=C(Cc1cccc2ccccc12)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 2695002 YHEKRLNTJQTYMN-UHFFFAOYSA-N 451.573 4.415 0 40 JIAB COc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)cc1 2715781 WFAFZBGUQPKVQO-UHFFFAOYSA-N 463.511 4.324 0 40 JIAB O=c1c2ccccc2nc(SCCS(=O)(=O)Oc2ccccc2)n1-c1ccc(F)cc1 3339075 REZFTHCAURQKIN-UHFFFAOYSA-N 456.520 4.026 0 40 JIAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1 3339725 NVKSJQLCKYORCE-IBGZPJMESA-N 459.930 4.132 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 3340401 QONRETRWPZCJPJ-JOCHJYFZSA-N 450.560 4.328 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1csc(-c2ccccc2)n1 3399689 CEEDNMSAAULEBA-IWAYRVGRSA-N 477.995 4.085 0 40 JIAB COc1cc(/C=C2\N=C(c3cccc(I)c3)OC2=O)ccc1OC(C)C 3627534 MHYLALHPPNGCSB-SXGWCWSVSA-N 463.271 4.432 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)cc1 6141987 MTFVHLKJTHEUSE-XDHUDOTRSA-N 456.564 4.085 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C2CCCCC2)cc1 6631762 NSSVXZUZVQSKKT-FQEVSTJZSA-N 497.665 4.356 0 40 JIAB COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@@H]2c2ccnnc2)c(OC)cc1Cl 8782708 PMALUBJFUJMRKF-JOCHJYFZSA-N 476.924 4.425 0 40 JIAB CC(C)[C@@H](C(=O)N[C@@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789709 ZZQJLJZXUKJYMV-VTYUZOFQSA-N 484.600 4.422 0 40 JIAB biogenic CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)c(Cl)c2)cc1 8897073 YQDKIJGCGOQARD-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC)c(I)c2)N3)C1 8927642 DUQJMKZDFJUZQN-INIZCTEOSA-N 469.348 4.168 0 40 JIAB Cc1ccc(C)c(Oc2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C)c1 8934457 YBARLEZADQVQAS-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 9119681 DVAZGPPPIBNXDP-AREMUKBSSA-N 455.599 4.042 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2c(Cl)nc3sccn23)ccc1C 9139539 URSFADZTIBZOKI-UHFFFAOYSA-N 476.967 4.419 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)cc1 9139780 FDMSRUGXEHJOHF-UHFFFAOYSA-N 478.549 4.403 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)[C@]1(n2cncn2)Oc2ccc(Br)cc2[C@H]1O 9183713 XYZIPVSZWPSWKE-SJORKVTESA-N 455.095 4.009 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)oc2c1 9194666 DQEOZSRFJKZIRF-HNNXBMFYSA-N 454.548 4.083 0 40 JIAB Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCCN1c1ccc(Oc2ccccc2)cc1 9290558 CCOFLMXHRMJILI-UHFFFAOYSA-N 479.540 4.279 0 40 JIAB COc1cc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)o2)cc(OC)c1OC 9317580 HVCHPPAMKWBXRT-QGZVFWFLSA-N 455.536 4.048 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 9349155 MSIIVNDRKGFKKP-UHFFFAOYSA-N 451.533 4.159 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(F)cc1F)n2CC 9508303 OFVDGGMVHYNJHI-UHFFFAOYSA-N 482.578 4.096 0 40 JIAB Cc1cccc(C)c1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569053 MVBDYQWEHSNEDL-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(F)cc1Cl 9668110 NHZNQDRFEFWRPE-UHFFFAOYSA-N 461.868 4.461 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4c(c3)CCCC4)n2C)cc1 9699320 AAKZEFGRXGCORI-UHFFFAOYSA-N 450.564 4.206 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2cc(C)ccc21 9752788 VTPKXGHCGPQUBP-AREMUKBSSA-N 491.544 4.061 0 40 JIAB COc1ccc2cc(CN(C)C(=O)c3ccc(Cl)c(S(=O)(=O)NC4CC4)c3)ccc2c1 9781992 NOLQBJPYSAWLEX-UHFFFAOYSA-N 458.967 4.215 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9872017 OVJKKWGOYWDQMV-UHFFFAOYSA-N 493.614 4.437 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9875153 KSZDVGQVZBYUBV-UHFFFAOYSA-N 488.613 4.240 0 40 JIAB O=C(COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)N1CCOCC1 10031977 MIHMUMSJYKBEHS-UHFFFAOYSA-N 457.482 4.490 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1OC 10059996 AVZJQUOWUOPMAC-HNNXBMFYSA-N 490.965 4.455 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cc1c(Cl)cc(C)nc1Cl 10214343 KEQJEEVBZMORPQ-UHFFFAOYSA-N 474.410 4.307 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)cc1O 10355099 AZMZJRHPLDXBDP-JOCHJYFZSA-N 480.546 4.054 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 10440886 WGKCRRXPDZNGEW-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)c2cccnc12 12372315 GSJDPEWHNVLFBH-UHFFFAOYSA-N 479.480 4.453 0 40 JIAB O=C(COC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccc(OC(F)F)cc1 12619525 BZTDGZLRRJWDHE-UHFFFAOYSA-N 469.853 4.265 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1nc2ccccc2[nH]1 12628760 SMQLPMZBPXZGHU-NRFANRHFSA-N 452.624 4.071 0 40 JIAB CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 12713837 LEVMSPUWDNTKAV-VWLOTQADSA-N 489.576 4.108 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12729553 FOFLFJYOICGHKR-MRXNPFEDSA-N 458.971 4.191 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12799612 JLUOCCCLJMKDCY-UHFFFAOYSA-N 469.390 4.424 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3-c3nc4ccccc4s3)CC2)cc1 12895178 DSFUDOMSCICUSK-UHFFFAOYSA-N 493.610 4.119 0 40 JIAB C[C@@H](NC(=O)COc1ccc(Br)cc1Br)c1ccc(-n2cncn2)cc1 12911933 XBHDIDFZBCJKPY-GFCCVEGCSA-N 480.160 4.049 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)cc1 12919267 GMRWIKSFMHSIAI-XMMPIXPASA-N 473.639 4.118 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)N(C)Cc1nc2ccccc2c(=O)[nH]1 13069795 ZOSNJJJCGXUPSP-INIZCTEOSA-N 490.585 4.287 0 40 JIAB CC(C)(C)CC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1 13083654 LJOVELFBMCDCMR-AWEZNQCLSA-N 477.396 4.424 0 40 JIAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1cccs1 13115013 FEBMGTRYBNJWIJ-HXUWFJFHSA-N 496.029 4.398 0 40 JIAB COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N(C)Cc1ccccc1 13146200 WBHLTQFMCYNZHS-UHFFFAOYSA-N 467.572 4.378 0 40 JIAB CCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(=O)c1cccc(F)c1 13544460 NXUQOLIJASRJGP-QGZVFWFLSA-N 461.559 4.341 0 40 JIAB CC[C@@H](C(=O)NCCSCc1cccc(Cl)c1)N(c1ccc(C)cc1)S(C)(=O)=O 13713254 SWCOYGJEHDYVIR-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1I 14075361 AKHANEAYRDELSY-HNNXBMFYSA-N 466.294 4.230 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 14357285 DBCSBPWNDHQFPN-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB C[C@@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1ccc(C(F)(F)F)cc1 15613996 ZKFUMOXINAMVKY-TYISYKOQSA-N 497.514 4.103 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1C 16312023 RZSUYTZXJGQJMR-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB COc1cc(C(=O)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 17852105 DOGGHKPUUZIMTI-OAHLLOKOSA-N 474.966 4.066 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)NC3CCN(Cc4ccccc4)CC3)o2)cc1 18483011 WNALTEXVKQJLML-UHFFFAOYSA-N 479.650 4.456 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)o2)c(OC)c1 19423598 HKWHYZNPBADMKQ-IBGZPJMESA-N 485.562 4.227 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1C 20006899 BKYBBBUGDIKRIV-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(C)cc(C)c1 20009564 MSHJUOSRGKMWDD-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20107833 BWTKTFQPQAIELL-QFIPXVFZSA-N 462.531 4.227 0 40 JIAB O=C(CCCc1cn(CN2CCN(c3cccc(Cl)c3)CC2)c2ccccc12)N1CCOCC1 20648933 GMRAHEIKAKPMCC-UHFFFAOYSA-N 481.040 4.256 0 40 JIAB CCn1c(COc2ccc(C(=O)c3ccccc3)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 21319257 XZAQOSGSROTHDT-UHFFFAOYSA-N 463.559 4.117 0 40 JIAB O=C(c1cc2ccccc2o1)N1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 21576240 PGQGUVVDNLBRQJ-UHFFFAOYSA-N 461.543 4.196 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1 22247979 AMFYICKGZONHKG-FQEVSTJZSA-N 478.492 4.031 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@H](C)c1ccc(Cl)cc1 22249069 QMQGXQMBPIJBIT-CQSZACIVSA-N 459.395 4.280 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c(C)c1 22427965 JWUUYNJETMEPOE-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 22428795 DKTGXZFFRDRZEK-UHFFFAOYSA-N 482.602 4.384 0 40 JIAB Cc1cc(C(=O)CN2CCN(CC(=O)NC(C)C)CC2)c(C)n1C(c1ccccc1)c1ccccc1 22790919 GUGHHOCOAISBLG-UHFFFAOYSA-N 486.660 4.068 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)CC1 23920761 XUMFKFAJFKBTTL-SFHVURJKSA-N 495.626 4.382 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24595355 RQIXQLDQIAZKFX-JOCHJYFZSA-N 457.574 4.406 0 40 JIAB Cc1nn(C)c(C)c1CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 29657367 PYNWXGJCGBCIAX-UHFFFAOYSA-N 452.549 4.182 0 40 JIAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1 32640729 MIOIKIUWRZENOG-AEFFLSMTSA-N 469.401 4.172 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](C(C)C)N1CCC(C)CC1 32914911 UEXFBGMGOMTQMA-NHCUHLMSSA-N 454.080 4.064 0 40 JIAB CCc1ccccc1OCC(=O)Nc1ccccc1SCc1cc(=O)n2c(ncn2C(C)C)n1 33014334 NYNPGAORDQREOE-UHFFFAOYSA-N 477.590 4.344 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 33063335 YXFHIYDLTCPPIK-FQEVSTJZSA-N 479.455 4.177 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3coc4cc5c(cc34)CCC5)C2=O)cc1 33504735 IDQOOWRSLOCOJU-FOKLQQMPSA-N 476.554 4.325 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 35361123 ZRZMJLCBJYFXJX-UMIMZVJRSA-N 472.578 4.440 0 40 JIAB biogenic COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccccc1 40391243 IRMCPHNZTAZLLN-UHFFFAOYSA-N 464.529 4.285 0 40 JIAB CCc1ccc(OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 41155264 PAFPPZUFLOSVKE-IBGZPJMESA-N 473.982 4.143 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCn3nc(-c4ccc(C(C)C)cc4)ccc3=O)CC2)c1C 41253371 RMGGPIXMWUKSFF-UHFFFAOYSA-N 458.606 4.389 0 40 JIAB COc1cccc(Sc2ccc(N3CCC(C(=O)NCc4ccc(OC)c(OC)c4)CC3)nn2)c1 44165899 ZUNUGTZHEVDJCY-UHFFFAOYSA-N 494.617 4.186 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N(Cc1ccccn1)[C@@H]1CCSC1 48310754 IJHNYBGFLNRYEJ-HXUWFJFHSA-N 494.082 4.448 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(C)cc2)cn3C2CC2)CC1 51364279 ICJFGVQDUQMCJK-UHFFFAOYSA-N 463.553 4.283 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1 57416630 KQFYVKHQXDGKIX-HNNXBMFYSA-N 450.341 4.143 0 40 JIAB Cc1cc(C)c2cc(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2c1 57712553 MWLCUTWBOVCRHP-UHFFFAOYSA-N 456.546 4.312 0 40 JIAB CN(CCCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1 62613748 IOCGNOJCFYCFEA-UHFFFAOYSA-N 497.386 4.257 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)cc(OC)c1OC 79109787 QYDZFXOQHFZNDY-QHCPKHFHSA-N 498.543 4.294 0 40 JIAB O=C(O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@@H]1[C@@H]2[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl 100926978 LSPDXZBVBRMBPH-YHWGMFJQSA-N 454.948 4.116 0 40 JIAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 107448018 IZPKLWOLXUNOKO-NSEVKLPCSA-N 454.592 4.450 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2)c1 107740477 GITHZZIGCPVTAY-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB C[C@@H](CCC(O)(Cl)Cl)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 118914780 USXNWTLURUZXKT-XMXBQORVSA-N 463.486 4.488 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 216302816 XPPMDUCVCOOEIZ-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 222708110 IRRSQKICKIKCMW-AWEZNQCLSA-N 470.356 4.270 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 222804269 YYGKUFDZZJNAIB-QHCPKHFHSA-N 458.624 4.269 0 40 JIAB O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076125 PXSWMNCPWKONJV-MUUNZHRXSA-N 479.580 4.417 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223444772 ZBINTMWAYGVEKD-NRFANRHFSA-N 456.558 4.252 0 40 JIAB CCc1ccc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 223727828 VRTHKGAHYBLDSO-UHFFFAOYSA-N 460.640 4.288 0 40 JIAB Oc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025125 FVIULSQSNVRETL-RPWUZVMVSA-N 456.527 4.484 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 224529597 YJNMCCXSJMNXDC-XMMPIXPASA-N 471.667 4.150 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 224702726 JUCNKUNINHYUQM-QGZVFWFLSA-N 489.410 4.095 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](C)C(=O)NC(C)C 225613956 NWVKXCCSNJHWGS-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225617349 MWCSAJNUWBVRNT-XMMPIXPASA-N 493.003 4.430 0 40 JIAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225747977 PGMRFJOZBAGAMC-SFHVURJKSA-N 452.601 4.411 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015157 SXHAPQBJNWJIDR-IBGZPJMESA-N 496.681 4.494 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)cc1 226088468 OEFFRTHHFAEJSI-LJQANCHMSA-N 455.605 4.466 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc3c(c2)oc2ccccc23)Oc2ccc(Cl)cc21 260844198 GSLZFZZUPOGYBI-OAQYLSRUSA-N 456.907 4.405 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1C 408622213 MWIHWDTXALIGGI-GOSISDBHSA-N 454.548 4.492 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409076742 CCEADPHEQFIJKN-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2)cc1 409149075 WUAJVURQWHEURR-UHFFFAOYSA-N 476.576 4.004 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409239531 NSOBGOAAXOXNTB-LDADJPATSA-N 451.866 4.140 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 409410817 QMIKZYFAGNGHPB-UHFFFAOYSA-N 498.670 4.390 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1c[nH]c2ccccc12 524730622 PSVGTXCWVZPADU-AREMUKBSSA-N 464.525 4.032 0 40 JIAB biogenic COc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OCCCn1cc(C)cn1 585270296 BFPVLUMZQJBJTO-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB COc1cc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)ccc1OCCn1ccnc1 585271668 MQYXJFWDAIYSMN-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB CCn1nc(C2CC2)cc1C(=O)N1CCC2(CCCCc3ccccc3OCCCNC2=O)CC1 643555671 AGELDINELROKRP-UHFFFAOYSA-N 478.637 4.315 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(Cl)nc2)C(=O)Nc2ccccc2OCC1 2037981150 WXODBRLSMJCLRJ-RUZDIDTESA-N 471.001 4.120 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc12 927042 LBMXSHXMNVCGRE-UHFFFAOYSA-N 478.600 4.425 0 40 JIAB COc1ccc(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2413799 RRRROYVNZPMMOC-UHFFFAOYSA-N 478.559 4.496 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2419747 PCUWMGZJRSWGRU-UZLBHIALSA-N 498.329 4.066 0 40 JIAB Nc1c(C(=O)OC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(OC(F)(F)F)cc1 2428053 HCMLLLWNDXCCEB-OAHLLOKOSA-N 472.423 4.390 0 40 JIAB CCOC(=O)C1=C(c2[nH]c(C)c(C(=O)OCC)c2C)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1 3339723 NVKSJQLCKYORCE-LJQANCHMSA-N 459.930 4.132 0 40 JIAB O=C1CN(C(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)c2ccccc2N1 3355335 CBRRUBSXLYSDBU-UHFFFAOYSA-N 489.626 4.251 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 3442801 AJUFNWZDGPAAHY-UHFFFAOYSA-N 498.630 4.124 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@H](C)c2ccccc2)s1 8610538 AZWCJWBWTQYBIJ-OAHLLOKOSA-N 450.607 4.251 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)NC(=O)NC1CCCCC1 8719250 OZIWGRLEDGVAKZ-UHFFFAOYSA-N 491.061 4.157 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 8720439 HYDHDZOIVPYCMN-IEBWSBKVSA-N 484.647 4.280 0 40 JIAB Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3F)c2)n1-c1ccccc1 8726635 SIKFZADYUZCTAW-UHFFFAOYSA-N 497.577 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1 9068663 MNCHWDLYJUGSRF-OAQYLSRUSA-N 497.598 4.284 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)c1 9108752 XDJRTRMOUBRWGF-QGZVFWFLSA-N 463.969 4.003 0 40 JIAB Cc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)c1 9210846 IKBFSFHOWHDSGA-HNNXBMFYSA-N 484.387 4.348 0 40 JIAB CC(=O)c1cc(CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)oc1C 9338428 GDEKLYOIBJUOHY-UHFFFAOYSA-N 498.557 4.324 0 40 JIAB CCn1c(S[C@@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9415397 GSBHOSTXKFEYLY-JOCHJYFZSA-N 496.614 4.184 0 40 JIAB COc1ccc(CNC(=O)Cn2c([C@@H](C)NC(=O)c3ccc(C)cc3)nc3ccccc32)cc1 9444012 ZDOALUNGAZCABR-LJQANCHMSA-N 456.546 4.161 0 40 JIAB CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3c(F)cc(F)cc3s2)c1 9708047 NKBKVQMJLMGSOK-UHFFFAOYSA-N 459.499 4.220 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 9712203 PKHJJOXTRQDOJW-KRWDZBQOSA-N 473.558 4.442 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCC[C@@H]1c1cccs1 9725071 JYBSATCVFYJSLZ-OAQYLSRUSA-N 491.679 4.486 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ccc(N4CCCC4=O)cc3)[C@H](c3ccco3)C2)cc1 9908436 WLRFPYYQGDHFJX-QHCPKHFHSA-N 459.502 4.172 0 40 JIAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1 9952298 NXVSEQRICQSMKU-FPOVZHCZSA-N 466.607 4.239 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnc(-c2cccs2)n1N 10021628 YGORINWTTUXGQH-UHFFFAOYSA-N 491.645 4.418 0 40 JIAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NCc1ccccc1 10028426 LUMZWYPWEQACBD-UHFFFAOYSA-N 478.643 4.489 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 10692381 ALLAMVUGQPUVTB-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB CCOCCCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nc2ccccc2c1=O 10785695 WPQKZAHVWYPHAH-GOSISDBHSA-N 451.592 4.283 0 40 JIAB CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139935 ZIBLQZQETGNFLE-WOSRLPQWSA-N 452.376 4.213 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)cc1 12414603 KNJRQVLQWPHYEO-UHFFFAOYSA-N 498.608 4.376 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)C[C@@](O)(c1nccn1C)C(F)(F)F 12548261 NSMWHTDCYWFASK-LJQANCHMSA-N 486.288 4.241 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCC(=O)Nc3c(C)cccc3C)c2)c1 12557184 QWZXPUMFBUYZCH-UHFFFAOYSA-N 465.575 4.090 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1 12591459 USDLTCGRROKJJF-HNNXBMFYSA-N 473.574 4.126 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12591764 FBEBUSUVRUEQDQ-AZGAKELHSA-N 475.614 4.268 0 40 JIAB C[C@@H](Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1 12629828 CBFBYKOXQYOAGN-OXQOHEQNSA-N 490.050 4.319 0 40 JIAB Cc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12798170 NZIPYYPFJIJHOZ-SJORKVTESA-N 465.413 4.036 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccnn1Cc1c(Cl)cccc1Cl 12805839 NPKDVBZYSIPZOS-UHFFFAOYSA-N 498.296 4.493 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C1 12883310 KXBNWHVZUBKLCO-IYBDPMFKSA-N 454.514 4.302 0 40 JIAB CC(C)[C@H](NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCCO2 13007538 KBDMUUSOWYQCOY-NRFANRHFSA-N 475.471 4.034 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13028171 ATQYDHSJEQABRS-MHZLTWQESA-N 485.563 4.399 0 40 JIAB CC[C@H](C)c1ccc(N2C(=S)N[C@@H](c3ccc(OC)c(O)c3)C(C(=O)N3CCOCC3)=C2C)cc1 13056589 RAZMFLPTFKPVFC-GKVSMKOHSA-N 495.645 4.483 0 40 JIAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 13500126 WBUUZOFYSSRKGM-QFIPXVFZSA-N 480.613 4.062 0 40 JIAB COCCN(C(=O)c1ccccc1Cl)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 13510090 GZYALGKSJIKUHN-UHFFFAOYSA-N 463.943 4.178 0 40 JIAB Cc1c(-c2ccc(Cl)cc2)c(=O)oc2c3c(ccc12)OCN(CCCN1CCOCC1)C3 13721459 REYYTEYNVLZMDZ-UHFFFAOYSA-N 454.954 4.296 0 40 JIAB biogenic CCc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 13750412 JRQYOLKXRZQNHL-GOSISDBHSA-N 456.391 4.151 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 13758575 PLTMZYFNWVYZGZ-LNRXMEIDSA-N 473.508 4.028 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=O)c4ccc(OC)c(Br)c4)cc3)nn12 13954832 BIZCLFMTERFXJQ-UHFFFAOYSA-N 472.368 4.116 0 40 JIAB COCCN1C(=S)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)Nc2cc(C)on2)=C1C 14232736 ONBMGOMFFHBDRQ-QGZVFWFLSA-N 455.367 4.080 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 14492699 AXABZUCEBGFPLD-ZIAGYGMSSA-N 457.379 4.352 0 40 JIAB CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1 14831671 IZIYHHDRICJIQE-UHFFFAOYSA-N 467.332 4.157 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1sc2c(c1C(N)=O)CCC2 16281983 SJVJVALGJUWWRN-UHFFFAOYSA-N 488.201 4.187 0 40 JIAB COc1ccc(-c2nc3s/c(=C\c4ccc(-c5cccc(Br)c5)o4)c(=O)n3n2)cc1 16732814 IVIHNLFSWGLSTB-UNOMPAQXSA-N 480.343 4.397 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(OC(C)C)c3)n2N)c(Br)c1 16756222 ZPWJONGELMDBOH-UHFFFAOYSA-N 476.400 4.248 0 40 JIAB Cc1cc(NC(=O)[C@@H](OC(=O)[C@@H](C)Oc2ccc(Br)cc2)c2ccccc2)no1 16815593 MKRVLKRUHFYSGG-KUHUBIRLSA-N 459.296 4.436 0 40 JIAB COc1ccc(NC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936039 RQOFHTQVUJSROH-QHCPKHFHSA-N 454.548 4.094 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1 19941583 ZCUSXBHMRYLUFE-HHHXNRCGSA-N 497.647 4.467 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2cc1C 19973206 UBMMIQVGEVTBQX-SANMLTNESA-N 499.663 4.415 0 40 JIAB CCc1ccccc1N(CC(=O)N(C)Cc1ccccc1OC)S(=O)(=O)c1ccccc1 20037123 KPFCUCNGQSLHBY-UHFFFAOYSA-N 452.576 4.112 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cccc2ccccc12 20239283 UNHIYCARQIRIFT-UHFFFAOYSA-N 463.024 4.309 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc3ccccc23)s1 20486313 FVCAWRNADXWWGR-AWEZNQCLSA-N 450.545 4.084 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1 21156840 HICLXUQYFUOCHE-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB Cc1ccc(F)cc1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942503 SXRXPNRIIVRWOO-UHFFFAOYSA-N 457.914 4.183 0 40 JIAB COC(=O)c1ccn(Cn2nc(-c3ccc(OC)cc3)c(Br)c2-c2ccc(OC)cc2)n1 22757670 WTOLMUXOXNRRGV-UHFFFAOYSA-N 497.349 4.486 0 40 JIAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1cccc2ccccc12 22920266 QFXNHMMLOFUBTB-IBGZPJMESA-N 498.549 4.292 0 40 JIAB COc1ccc([C@H](CNc2nc(-c3cccnc3)nc3ccccc23)N2CCOCC2)cc1OC 23078365 CHVIUTGAPMXYNU-QHCPKHFHSA-N 471.561 4.194 0 40 JIAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 23119091 JNEQEJJEVJNWEN-NRFANRHFSA-N 463.511 4.113 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(NS(=O)(=O)/C=C/c3ccc(Cl)cc3)c2c1C 23425637 SUXOLSGQWXDZCP-KPKJPENVSA-N 479.027 4.206 0 40 JIAB COc1ccc([C@@H](CNC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)N2CCCC2)cc1 23487402 AOFWWZUQCGQBHC-JOCHJYFZSA-N 476.543 4.279 0 40 JIAB Cc1nnc(SCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)n1Cc1ccccc1 23922015 IYKBZDTUKRITJL-SFHVURJKSA-N 492.674 4.242 0 40 JIAB COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2ccc(-n3nccn3)nc2)CCC(=O)N1c1ccc(C)cc1 24979297 IKYZFBFMUCGUPC-BKMJKUGQSA-N 482.544 4.102 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)o2)sc2c1CC[C@H](C)C2 25391311 LIAFWGLXGUWGJC-JTQLQIEISA-N 470.341 4.201 0 40 JIAB O=c1[nH]c2ccc(Nc3nc(CN4CCOCC4)nc4scc(-c5cccs5)c34)cc2[nH]1 25638944 QRYJEBZZABMUNN-UHFFFAOYSA-N 464.576 4.165 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCc2ccccc21 26109889 GIJMQTBYGMSWDO-MRXNPFEDSA-N 453.391 4.125 0 40 JIAB C[C@@H](NC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)c1cccs1 26246519 RWXQGROMODFGIK-CYBMUJFWSA-N 474.936 4.447 0 40 JIAB CC(=O)c1ccc(OC[C@@H](O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1 30596912 LGSQFWBXZFNZEV-HSZRJFAPSA-N 456.498 4.125 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)cc1 32810274 IUZAUICTTUNYPE-UHFFFAOYSA-N 495.479 4.161 0 40 JIAB O=C(c1cccc(Nc2nn3c(=O)c4ccccc4nc3s2)c1)N1CCN(c2ccccc2)CC1 32952173 JWBFDWWDXVHPQS-UHFFFAOYSA-N 482.569 4.010 0 40 JIAB O=C(NCc1ccc(Br)cc1)c1ccc2c(O)nc3c(-c4cccc(F)c4)nnn3c2c1 33249251 MPAAGDJRYRXGRK-UHFFFAOYSA-N 492.308 4.482 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(F)ccc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33273954 FUHWKLXZUBKJAM-UHFFFAOYSA-N 480.565 4.227 0 40 JIAB CCOC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)c1 33595170 UFVZXEGRRXHHPY-FYJGNVAPSA-N 461.474 4.366 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 33937049 PHURPRBZQVOMSN-ZJSXRUAMSA-N 476.581 4.057 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)o1 35252435 HQSVZNOQBBCOJV-MKMNVTDBSA-N 486.285 4.073 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(C)[C@H](C)c1ccc(-n2cnc3ccccc32)cc1 36391685 JESMPDVNBAAQCU-OAHLLOKOSA-N 455.561 4.255 0 40 JIAB COc1ccc(-c2noc3nc(C)cc(C(=O)NCCCn4nc(C)c(Cl)c4C)c23)cc1 36619092 LFAZRJZXGRUUIO-UHFFFAOYSA-N 453.930 4.494 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)NC[C@H](c3cccs3)S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1 38564071 VLELIMGOYYAOAS-WMZHIEFXSA-N 482.627 4.049 0 40 JIAB CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 38771174 SFKZXLDDXCLUQD-UHFFFAOYSA-N 463.043 4.364 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)NC[C@@H](C(C)C)N2CCC(C)CC2)cc1Cl 40090777 DEUSQRHYZXGOBJ-FQEVSTJZSA-N 450.052 4.194 0 40 JIAB CCOC(=O)c1c(NC(=O)CN[C@H](Cc2ccccc2)c2ccccc2)sc(C(=O)NC)c1C 57289934 OVHVEXLWQLQGKY-HXUWFJFHSA-N 479.602 4.105 0 40 JIAB CC(C)c1cc(C(=O)N2CCc3nc(-c4ccncc4)nc(Nc4cccc(F)c4)c3C2)[nH]n1 57774714 TVJJUPYTXPPALD-UHFFFAOYSA-N 457.513 4.466 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1F)S(=O)(=O)Cc1cc(Cl)cc2c1OCOC2 62587328 MMUTVLYHPRCSCY-JTQLQIEISA-N 492.750 4.050 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)N1CCCc2ccccc21 67289189 CUYKIQIJBCALGH-UHFFFAOYSA-N 491.345 4.307 0 40 JIAB O=C(CSc1nnc(NC(=O)C2(c3cccs3)CCCC2)s1)Nc1nccs1 70635087 CCCHMVMIQWMAQA-UHFFFAOYSA-N 451.624 4.237 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCc1cccc(CN2CCCCCC2)c1 71845461 DJKDAXBQJGTYOP-GDLZYMKVSA-N 488.632 4.068 0 40 JIAB CN1CCN(C(=O)C[C@H](c2ccccc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96114586 GICSVNCSFDWENX-OAQYLSRUSA-N 484.552 4.167 0 40 JIAB biogenic COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1OC 96114999 OLDIRJGMLFVSBB-INIZCTEOSA-N 460.438 4.329 0 40 JIAB biogenic COc1ccc(C(=O)N2CCc3ccc(NS(=O)(=O)c4ccc(OC)c(Cl)c4)cc32)cc1 222979627 ASRQPRTZPWOFGW-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)CCCC2 223070118 PUCZUIWGWOOQKM-HSZRJFAPSA-N 477.026 4.121 0 40 JIAB O=C(NCc1cccnc1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076211 ZWUXRJAANCRHGW-NDEPHWFRSA-N 479.580 4.417 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 223143559 JHNTXZLJJUAVBO-SJORKVTESA-N 477.399 4.169 0 40 JIAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NC(C)(C)Cc2ccccc2)cc1)c1ccccc1F 223274611 IBNNDSCCCUQXRZ-UHFFFAOYSA-N 483.609 4.390 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c(C)c1 223758854 OLSJZNDAYVBLEE-UHFFFAOYSA-N 450.358 4.245 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccccc1C(C)C 223774077 BIVGTMLAKXOTFD-UHFFFAOYSA-N 458.624 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 224099553 MPQIJDAYNDETQP-UHFFFAOYSA-N 458.624 4.276 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 225000002 YTHGUNFJWBSSEF-HNNXBMFYSA-N 497.817 4.433 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C)S(=O)(=O)c1ccc(C)cc1 225026293 AIMQPDUCEOXGMT-UHFFFAOYSA-N 495.626 4.305 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225370840 MOPYCEHFYJOZKF-MGPUTAFESA-N 469.003 4.088 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c2ccccc2O1 225418393 HDRRMLCZYVLPEL-NRFANRHFSA-N 472.607 4.292 0 40 JIAB O=c1c(=Cc2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccc(F)cc3)nn12 254440503 RBVFMXPXWXZHPK-UHFFFAOYSA-N 471.542 4.419 0 40 JIAB O=C(N1CCOC[C@H](Cc2ccc3ccncc3c2)C1)C1(Cc2ccccc2F)CCOCC1 257267582 MHYGYCPJMPULQI-JOCHJYFZSA-N 462.565 4.431 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccc(OCC(=O)O)cc1 257337775 YUHPHLGBUYRIGL-SVNGMSFNSA-N 462.590 4.125 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccccc3OCC)n2)sc(C(C)=O)c1C 408526600 FHEYKLAGPWIXRF-UHFFFAOYSA-N 488.591 4.350 0 40 JIAB Cc1ccc(F)c(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)c1 408545239 WVYDGVKAVBGRAJ-UHFFFAOYSA-N 451.321 4.129 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 408586781 BVHDADCFNYRXLR-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 408589423 HNJQGRFTAPEFGZ-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2ccccc2F)cc1 408620533 PBVLSMCVWMCWJV-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408638221 BUSCJNARTUTRMG-OAHLLOKOSA-N 456.283 4.436 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408639843 HHDRHMOHBIXPFC-RXDCQRPESA-N 488.584 4.496 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408660768 WWEXIUNOEXXENS-IDDQBOGZSA-N 483.351 4.429 0 40 JIAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@H]3C[C@H]1C[C@@H]32)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 408664203 OAIAQIAPXRVDTB-DFLPMNEYSA-N 489.307 4.136 0 40 JIAB CCc1cccc(C)c1NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 408713491 BSJFWZDEGUNKBJ-UHFFFAOYSA-N 452.576 4.339 0 40 JIAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 409155174 QCLMSDFONDRCHF-UHFFFAOYSA-N 489.601 4.050 0 40 JIAB CCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(O)c3)C2=O)ccc1Cl 409160801 ZLJNCADLNBGIJA-VCHYOVAHSA-N 474.922 4.287 0 40 JIAB O=C(O[C@H]1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409296288 SRAUMVUNJKYADB-WOJBJXKFSA-N 484.291 4.318 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1 409354717 AKUMAHYOTORCRN-CMDGGOBGSA-N 469.998 4.146 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3ccccc3n(C)c1=O)c1cn(CC(C)C)c3cccc(c13)N2 524730148 XFNZRBJEPMNTAJ-RUZDIDTESA-N 480.568 4.349 0 40 JIAB biogenic COc1ccc([C@@H](NC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@@H](C)O4)CC2)C(C)C)cc1 589749573 QDXPYPKZEMVVTB-OSPHWJPCSA-N 479.577 4.416 0 40 JIAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)C2)c1 2037931619 DEMSEKGNBBSCPQ-NDEPHWFRSA-N 470.654 4.135 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 872933 LBTJNTCYIVGEGY-HXUWFJFHSA-N 467.784 4.331 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc1OC 918527 WZUMNHCYJJPLBG-SCLBCKFNSA-N 450.417 4.084 0 40 JIAB O=C(Oc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1133873 FNIHSYADRZYSBM-FQEVSTJZSA-N 450.288 4.262 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339490 XXPFTXJPTOTUOD-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccncc2)cc1C 1376212 MLMBKGTYXDSIPF-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c(C)c(C)sc2n1 1377173 GOPMPGJOFZOSCX-UHFFFAOYSA-N 451.017 4.035 0 40 JIAB COc1ccc(NC(=O)[C@]2(C)CSc3ccccc3C(=O)N2Cc2cccnc2)c(OC)c1 1418825 UWHAUYJQSURPEF-VWLOTQADSA-N 463.559 4.244 0 40 JIAB Cc1cc(C)c2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc(=O)c2c1 2438604 PJWJIFXKWAJRFF-UHFFFAOYSA-N 454.548 4.227 0 40 JIAB CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 3206293 YOGKZSBKWKTSAD-ZENOOKHLSA-N 452.376 4.213 0 40 JIAB CNc1ccc(Cl)cc1[C@H]1c2ccccc2CCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 3217840 IIGCCCGJTPCDSB-XMMPIXPASA-N 484.021 4.420 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1c[nH]c2ccccc12 3323371 VHTRFUNUWJMXPR-UHFFFAOYSA-N 451.511 4.490 0 40 JIAB O=S(=O)(c1ccc2c(c1)OCCO2)N(Cc1ccc(F)cc1)Cc1nnc(-c2cccs2)o1 3417296 IOUXFFRDCRZFMR-UHFFFAOYSA-N 487.534 4.100 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1ccccc1OCc1ccc(F)cc1 3504424 ADBIEVJMEWWQHO-UHFFFAOYSA-N 463.509 4.464 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)cc1 3533761 YVRZAKQMEKTHRN-UHFFFAOYSA-N 450.560 4.393 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078392 IASPTFSDBTXJGC-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 8599900 CBZNZBRVWIYNOU-OAQYLSRUSA-N 477.542 4.291 0 40 JIAB COc1ccc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)c1 8619646 RLEHDENSQLNMJL-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 8845319 LAYIMGMCXKXJLM-VWLOTQADSA-N 465.550 4.407 0 40 JIAB COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 8917792 UWAISZMPTIQGJB-RJHBRUQCSA-N 465.546 4.341 0 40 JIAB biogenic Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(C)c2C)c1 8995265 YALIMRIYCFWMKJ-UHFFFAOYSA-N 476.552 4.214 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C)C(=O)Nc1ccccc1F 9095894 CMOGYUQNWJRKRJ-IBGZPJMESA-N 455.559 4.262 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 9128282 SAIHFVKVNLTYCS-HSZRJFAPSA-N 470.616 4.401 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(OC)cc2)cc1 9237959 AUPIZHBGRCTGCS-FGZHOGPDSA-N 473.558 4.360 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9295287 NIJAXEKHMOJAJQ-DHIUTWEWSA-N 491.548 4.403 0 40 JIAB COc1ccc(Nc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)s2)cc1 9469912 GEQMXTMKEVWPSJ-UHFFFAOYSA-N 476.381 4.353 0 40 JIAB C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N1CCC(Cc2ccccc2)CC1 9606815 CSOLFMFPFLOBLF-INIZCTEOSA-N 451.548 4.427 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 9632886 VCYXBQZPSMMMIO-HNNXBMFYSA-N 474.900 4.275 0 40 JIAB COCCn1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c2nn(-c3ccccc3)c(=O)c-2c1 9661607 HONSOVZCPZUWGS-UHFFFAOYSA-N 457.317 4.344 0 40 JIAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O 9663980 KNSJDBJDVULKJI-UHFFFAOYSA-N 472.497 4.217 0 40 JIAB CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(F)cc1)c1nc2c(Cl)cccc2s1 9707959 KVLPYQUJWJWRLU-UHFFFAOYSA-N 484.018 4.238 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCSc3ccccc32)Cc2ccco2)cc1 9766244 URWCTMVDJYXAHM-NRFANRHFSA-N 456.589 4.132 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4cc5c(s4)CC[C@H](CC)C5)n3C)nc2s1 9782516 CPEOEIIVSYJMPE-LBPRGKRZSA-N 472.665 4.378 0 40 JIAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc1 9987131 QQIDYOJAGIMOAU-AWEZNQCLSA-N 469.390 4.222 0 40 JIAB COC(=O)c1ccccc1[C@@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1 10355114 KVZHOZQCXCRVPG-QFIPXVFZSA-N 492.557 4.127 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)cc2)CC1=O 10462309 JQHCONGMQSVZBX-LJQANCHMSA-N 478.593 4.054 0 40 JIAB COC(=O)COc1ccc(NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1OC 12428096 NSTGTZWBOZKRPI-UHFFFAOYSA-N 472.497 4.227 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1 12549675 HASYDUIFQCRDMA-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB CNC(=O)CSc1nnc(COc2ccccc2-c2ccccc2)n1-c1ccccc1OC 12555636 JESZXKVUWWWTMJ-UHFFFAOYSA-N 460.559 4.360 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2C)cc1 12560664 JTZCGDLEKBWXBM-UHFFFAOYSA-N 466.559 4.229 0 40 JIAB COc1ccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1S(=O)(=O)N1CCCCC1 12631163 QLQGKWWYGQNLQJ-UHFFFAOYSA-N 480.652 4.213 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)cc1 12689761 UHBSKPVDBXBEFB-UHFFFAOYSA-N 455.584 4.172 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(Br)cc1Cl 12994317 BGDHOLYBPPCKFK-UHFFFAOYSA-N 468.804 4.443 0 40 JIAB COc1ccc(C(=O)Nc2nc3ccc(C)cc3s2)cc1S(=O)(=O)N1CCCC[C@@H]1C 13141145 ACJKSWFXZLQTPG-HNNXBMFYSA-N 459.593 4.429 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Sc2ccc(Cl)cc2)CC1 13302115 YUKBYRPKPIEAJD-UHFFFAOYSA-N 451.979 4.414 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499260 JCNKBDXWCQPVME-QHCPKHFHSA-N 480.638 4.329 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683405 MCDLZGIAJVLEBF-UUOWRZLLSA-N 485.005 4.434 0 40 JIAB O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 14129584 NYLMKECLPLKHEJ-UHFFFAOYSA-N 488.628 4.481 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 14398348 OYAZGBHFVVDXOP-LJQANCHMSA-N 459.612 4.017 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3ccc(F)cc3)c21 15671090 LNWFWANIIBDKEF-SFHVURJKSA-N 467.360 4.023 0 40 JIAB CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@@H]12 15996501 XFQARDXECZXIJC-NJDAHSKKSA-N 478.520 4.120 0 40 JIAB COc1ccc(-c2csc(NC(=O)COC(=O)CCNC(=O)c3ccc(C(C)(C)C)cc3)n2)cc1 16044684 HTAJGALSSYPUOS-UHFFFAOYSA-N 495.601 4.418 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)s2)cc1 16680626 ZUMAFVRJYUYITH-UHFFFAOYSA-N 482.635 4.313 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCc2cn3cc(Cl)ccc3n2)cc1OC 18253259 YNVXKLCXQWVQDE-UHFFFAOYSA-N 455.854 4.207 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19222046 XSSMTEBXNXCEEU-AREMUKBSSA-N 480.547 4.158 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1 19856782 NXRXWRQDOKICNL-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)cc1 20019875 QLBVVUWGAXUFKU-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB COc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20235641 PRVNNZAYCGXQMY-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1nc(-n2cnnc2)ccc1Br 21721237 WMZBXXUFCWFTLI-UHFFFAOYSA-N 461.279 4.485 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)Nc3ccc(F)c(F)c3F)cc2)S(C)(=O)=O)cc1 22231961 FNAJGQXTGQLHGT-UHFFFAOYSA-N 478.492 4.396 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1 22271349 ROEAOOYLBZPMNL-XMMPIXPASA-N 452.576 4.230 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22275425 NHZLUDGWQYIGKG-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)/C=C/c4ccccc4)cc3)CC2)cc1 22742167 KJONFWYIKLROCL-CXUHLZMHSA-N 484.625 4.484 0 40 JIAB COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3cccc(SC)c3)nc12 22997861 VHDDPCYQLROOFD-UHFFFAOYSA-N 487.647 4.405 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2ccc(Cl)cc2Cl)c1 23055060 DAGMIOKCAVDQHN-UHFFFAOYSA-N 486.421 4.113 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)c1 23126790 CIGHVNXYQJQHBI-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB O=c1c(Cl)c(Cl)cnn1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23257265 PNWLNUZQMLUMTQ-UHFFFAOYSA-N 465.331 4.193 0 40 JIAB CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 30756025 ZKZLIUIBHXMXJU-NRFANRHFSA-N 460.596 4.283 0 40 JIAB CC(=O)c1cc(C)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(Cl)cc2)ncc1Cl 32623906 JKYPLIQLQROLEM-UHFFFAOYSA-N 479.341 4.488 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)cc2Cl)=N[C@H]2CS(=O)(=O)C[C@H]21 32640505 VQGHTTYUHDZESG-DOTOQJQBSA-N 457.404 4.277 0 40 JIAB Cc1ccc(SCCNC(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)cc1 32739655 BIOWVIGHPPSONZ-NDEPHWFRSA-N 487.625 4.316 0 40 JIAB O=C(CCc1nc(-c2ccccn2)no1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 32799663 OWHPKDMKXPDBRZ-UHFFFAOYSA-N 468.492 4.372 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(C(=O)Nc3ccccc3)CC2)ccc1OCc1c(C)noc1C 32821046 IJSCOEUDCXUSBD-ZRDIBKRKSA-N 490.560 4.269 0 40 JIAB C[C@H]1CN(c2ccc(CNC(=O)c3cc(-c4ccncc4)nc4ccccc34)cn2)C[C@H](C)O1 32931467 HFROOCRWTFYBDW-OALUTQOASA-N 453.546 4.235 0 40 JIAB COc1cc(C(=O)Nc2cccc(OCc3cc(=O)n4cc(Cl)ccc4n3)c2)cc(OC)c1OC 33068254 RQKGSBSRVFYEPS-UHFFFAOYSA-N 495.919 4.205 0 40 JIAB CCOc1ccc(CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1OCC 36702441 QJPGGGFWBLDNCJ-BSQOICDSSA-N 468.638 4.350 0 40 JIAB Cc1cccc(OCc2nn(CN3CCC(NC(=O)c4ccc(F)cc4)CC3)c(=S)o2)c1 40071358 PMSGOXWSYZMLMV-UHFFFAOYSA-N 456.543 4.084 0 40 JIAB CCc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089791 ZOLZNPZEBYOSRV-UHFFFAOYSA-N 495.967 4.284 0 40 JIAB O=C(Nc1cc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)on1 41155080 BVRPMDDDJRLUEC-GOSISDBHSA-N 482.949 4.470 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)c1 57350811 UDPDSZFJZSJCLB-QFIPXVFZSA-N 477.630 4.304 0 40 JIAB Cc1cc(C)n(-c2ccc(N3CCC(C(=O)Nc4ccccc4OC(F)(F)F)CC3)nn2)n1 62163569 WPGHVSMFEMBRIS-UHFFFAOYSA-N 460.460 4.033 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C(F)(F)F)c5)nc34)n2)cc1 67219053 JJERTETYSKITAZ-UHFFFAOYSA-N 494.433 4.179 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)cc1 67262912 WJIKZRYTNWQBRK-UHFFFAOYSA-N 486.963 4.148 0 40 JIAB Cc1ccccc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21 67291989 BHQXBSYKXFSEMV-UHFFFAOYSA-N 453.498 4.099 0 40 JIAB COCc1ccc(CN[C@H]2C[C@@H](Cc3cc(CN4CCN(c5ccccc5)CC4)on3)C2(C)C)o1 67889707 LBKFEXQSUGZVIV-ZBLYBZFDSA-N 478.637 4.483 0 40 JIAB biogenic,in-vitro Cc1ccccc1NC1CCN(CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)CC1 69947137 VARHSVQNXUIJSV-UHFFFAOYSA-N 458.488 4.110 0 40 JIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(OC)c1 95945226 AHEKBRFOEDXBDU-IBGZPJMESA-N 466.490 4.314 0 40 JIAB COc1cc(NC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c(OC)cc1Cl 97994264 CNOCQIIVFSUEJY-WOJGMQOQSA-N 451.870 4.241 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN21 101411556 OPHPNPHFPLFZHW-PRHHBONVSA-N 489.881 4.098 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(OC)c1OC 103902103 YMYXMHUEISULMZ-LICLKQGHSA-N 462.911 4.041 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc(Cl)cc1Cl 108240322 AHOIBMVECHMNDC-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc(C)c1Br 138663543 QRBNHFBFQSXPLC-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 216254329 XJWQEKWNDOKIIC-UHFFFAOYSA-N 472.375 4.131 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 222695760 KVNLZCFAZOATRX-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCN1CCOCC1 223157087 XLFBIDHHGJPXHU-GOTSBHOMSA-N 469.010 4.300 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223213049 OAXZGZAZPNQRSG-RUZDIDTESA-N 482.983 4.424 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1I 223333088 VYLQRJTXVMBGJP-QZTJIDSGSA-N 478.359 4.397 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223558416 JIGQMXMCPYIJBY-LJQANCHMSA-N 482.602 4.339 0 40 JIAB COc1cc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)ccc1OC(C)C 223658192 OHLSLLZOURFHCT-UHFFFAOYSA-N 466.625 4.277 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1 223962057 XGSAODSJIMRUFG-SFHVURJKSA-N 461.400 4.388 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCSC3CCCC3)Oc3ccc(Cl)cc32)cc1 224049260 HBOHLFPUPZTZQU-QFIPXVFZSA-N 495.066 4.397 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 224494290 CLXHAIXMHVVFIJ-SANMLTNESA-N 494.613 4.099 0 40 JIAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O 224765967 YBAPDUIJUUSXLH-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225108838 FGDJYCBBZXFOKQ-RUZDIDTESA-N 499.677 4.017 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225110808 DVFZSWMPITUVQC-VQTJNVASSA-N 457.574 4.440 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 225205705 WRYZIQMMKZVKNO-DQEYMECFSA-N 484.585 4.029 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 225381119 OYJOSKLOBHHLOV-NRFANRHFSA-N 477.399 4.170 0 40 JIAB COc1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CC(=O)Nc1ccccc1 225499992 CXIGPRZPCCCMQW-CLJLJLNGSA-N 483.597 4.492 0 40 JIAB C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225596782 QYHVVERAUUJRMN-GFCCVEGCSA-N 468.419 4.195 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 225819389 USGLVUAXLJPZCX-SFHVURJKSA-N 468.575 4.328 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3Cc3ccc(OCC(=O)O)cc3)O[C@H]21 257268955 MNYBPCVKCAGFLW-SEDAZVQISA-N 453.535 4.050 0 40 JIAB O=C1O[C@@]2(CCCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)CN1Cc1ccccc1 257327823 XCWHJFMDXAEMJK-AREMUKBSSA-N 457.534 4.238 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 260772585 UVMUPVRVECIRTD-RDJZCZTQSA-N 485.433 4.421 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 408592737 OFWGVHXWZBMWLE-UHFFFAOYSA-N 491.053 4.231 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)c1 408614618 FJVKCRCLQOYWLQ-UHFFFAOYSA-N 498.645 4.293 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5C)C4)cc3)C(=O)[C@H]2C1 408649880 ALYCWGBQKBKGBV-QMMLZNLJSA-N 492.959 4.453 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(I)cc4)cc3)C(=O)[C@@H]2C1 408687423 UVOSBIGWSFBRGN-RBUKOAKNSA-N 486.309 4.389 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c1 408689545 YMVCLKXNNUZTDM-GOSISDBHSA-N 450.926 4.134 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)ccc1OCc1cccc(F)c1 409098876 MMWNRCNOMJQAGM-PVGUKEHMSA-N 459.495 4.401 0 40 JIAB CN1CCCCN(S(=O)(=O)c2ccc(F)cc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643562589 UDFWBWWIHAQCLC-QHCPKHFHSA-N 496.604 4.373 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1ccc(Cl)cc1)CC2 1549168786 ZEADOVALWPVHJR-QHCPKHFHSA-N 454.014 4.411 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 914644 AVMWXLORAQPRSF-LJQANCHMSA-N 460.983 4.168 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)c(OCC)c(OC)c2)n2ncnc2N1 938472 KSMCCAYOIXDZGK-QGZVFWFLSA-N 465.348 4.080 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)cc1 2096163 WAWKZNHLCXPZRC-LEAFIULHSA-N 465.553 4.104 0 40 JIAB biogenic Cc1c(OCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)ccc2c3c(c(=O)oc12)CCCC3 2123908 AYPVKAAEDGKWFV-UHFFFAOYSA-N 475.541 4.004 0 40 JIAB biogenic Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccncc3)n2C)c(Br)c1 2384403 VVYBXIBIFCJPJC-UHFFFAOYSA-N 497.216 4.441 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1C 2648318 MAFBCVSXZFPRKS-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB O=C(NCCc1ccc(S(=O)(=O)NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 2728880 YCBKFGLQVDCEBF-UHFFFAOYSA-N 477.369 4.085 0 40 JIAB CCc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1 3416748 YJQSXWWPQJEVTO-UHFFFAOYSA-N 459.531 4.351 0 40 JIAB COC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(c3ccccc3)S[C@@]1(c1ccccc1)n1c2nc2ccccc21 8438819 RFMZGXPWULSGJC-PDMAMLTQSA-N 470.550 4.320 0 40 JIAB Cc1ccccc1Cn1c(=O)n(CCCCC(=O)NCCc2ccccc2)c(=O)c2ccccc21 8593648 IVCKOVQHDSQKGP-UHFFFAOYSA-N 469.585 4.049 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1 8614323 MUXJAGSYVFMAIA-HXUWFJFHSA-N 467.587 4.228 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1 8719612 XWXXGYHEIYQEJZ-LJQANCHMSA-N 475.471 4.079 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)ccc1O 8867815 PQNBTQDKSSRFGL-QFIPXVFZSA-N 451.475 4.088 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(c2ccccc2F)CC1 8899394 PWTMVABADKOIPU-UHFFFAOYSA-N 463.538 4.107 0 40 JIAB CCCCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 9124728 HPBMFAOJCNNEAJ-UHFFFAOYSA-N 450.564 4.054 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1C(=O)N1CCCCCC1 9356174 LAOAYBXLDSSEDJ-UHFFFAOYSA-N 499.633 4.138 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCN(C(C)=O)C2 9383179 LSTAQKCZLBJSID-UHFFFAOYSA-N 476.554 4.313 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cc(C2CC2)on1 9514200 ZJILURRUAFBQSB-UHFFFAOYSA-N 487.500 4.310 0 40 JIAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)c1ccccc1O 9601407 WHVPMAJQGYKMDQ-QHCPKHFHSA-N 452.576 4.380 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nc3ccccc3n2CC(=O)NCCc2ccc(F)cc2)cc1 9613438 DTUUNQKLLRYZJE-IBGZPJMESA-N 458.537 4.334 0 40 JIAB O=C(OCc1cnn(-c2ccccc2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9642746 VHFXUJGBZUUHMY-UHFFFAOYSA-N 459.955 4.057 0 40 JIAB COc1ccc(CN(C)[C@@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)c(OC)c1OC 9647375 RVTZOLSIXLFTFZ-KBPBESRZSA-N 457.596 4.328 0 40 JIAB CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 9672125 QATLKLHMMAULIM-UHFFFAOYSA-N 470.422 4.116 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)Nc4ccc(F)c(F)c4)nnc23)cc1 9831404 DQOYETFKRNXLAE-UHFFFAOYSA-N 473.483 4.250 0 40 JIAB COc1ccc(C[C@H](NC(=O)C2CCN(C(=O)c3ccco3)CC2)c2ccc(OC)cc2)cc1 9885171 YXZJWRQJDWWRMW-DEOSSOPVSA-N 462.546 4.249 0 40 JIAB Cc1ccccc1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10215167 ZHQRXBILMLJEEG-MRXNPFEDSA-N 464.971 4.007 0 40 JIAB COCCCn1c(=O)c2ccccc2n2c(SCc3c(F)c(F)c(F)c(F)c3F)nnc12 12046763 ZHKRHLJSOFUSPN-UHFFFAOYSA-N 470.423 4.069 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NCc3cccnc3)c3cccs3)n2)cc1 12139664 FVVNEBPHPITHAQ-LJQANCHMSA-N 451.577 4.477 0 40 JIAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1 12393126 NCKRRASZYWJFRG-UHFFFAOYSA-N 477.502 4.041 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2cccs2)cc1 12420952 UXSJCIMOBQRVLU-QFIPXVFZSA-N 495.626 4.339 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccccc2OC)n1-c1ccc(C)cc1 12536592 SKMQQSOETWLZLX-NRFANRHFSA-N 494.617 4.288 0 40 JIAB COC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)N[C@H]1c1cc(OC)c(OC)cc1OC 12553345 XOVATVNYHZOZOI-QFIPXVFZSA-N 456.564 4.212 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)c1 12714232 LCNZKXNRSGMBGH-MHZLTWQESA-N 499.615 4.433 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N[C@@H](C)CCc2ccccc2)nc2sc(C)c(C)c2c1=O 12795513 LXHBXRHSWPDIQH-MAUKXSAKSA-N 473.664 4.339 0 40 JIAB Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3N2)cc1 12845028 RHGLGVYKKHGCGU-FGZHOGPDSA-N 495.530 4.279 0 40 JIAB COc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4ccc(Br)cc4F)CC3=O)c2c1 12863283 YZJHUHDASAZFLY-AWEZNQCLSA-N 474.330 4.108 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CC=C(c4ccccc4)CC3)c2)S1 12980904 LJNLPNCAOPDSGR-HSZRJFAPSA-N 490.629 4.285 0 40 JIAB CCN(C(C)=O)[C@@H](C(=O)Nc1cccc(I)c1)c1ccc(F)c(F)c1 13002413 VMKIXMBBPHWHTM-QGZVFWFLSA-N 458.246 4.118 0 40 JIAB COc1cc(COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(Cl)c1OC(F)F 13009533 UKDQNCGPGVJEKR-UHFFFAOYSA-N 475.897 4.092 0 40 JIAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccc(F)cc1 13108856 PVZSXTFZEKKPIG-UHFFFAOYSA-N 453.337 4.482 0 40 JIAB Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2 13123476 YAMAWEHHRSSRNW-WMLDXEAASA-N 452.506 4.227 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc3ccccc3n2)sc(C(=O)N(CC)CC)c1C 13129641 STCWHYDLAMWNRY-UHFFFAOYSA-N 497.573 4.059 0 40 JIAB CCOC(=O)C1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)CC1 13496087 JSNZSTYDRNDSCZ-UHFFFAOYSA-N 454.592 4.072 0 40 JIAB COc1ccc2cc(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498739 AATGKHJOJIFPHB-UKILVPOCSA-N 494.640 4.234 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccco2)no1 13505688 RRRTXIKKIYELFI-VWLOTQADSA-N 496.539 4.263 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccncc1 13506318 SQGXJAZKPZALNL-VWLOTQADSA-N 490.629 4.269 0 40 JIAB Cc1ccc(N2C[C@H](c3nnc(NC(=O)COc4ccc(Cl)cc4)s3)CC2=O)cc1C 13944429 NIFQTBGIEREFDI-OAHLLOKOSA-N 456.955 4.346 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14110004 XQUHQMPHAVKZMR-MRXNPFEDSA-N 451.386 4.051 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3Cl)cc2Cl)CC1 14276707 GZLIDFYXAHSPBU-UHFFFAOYSA-N 479.433 4.487 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 15091570 UJJYODLKQWJWKW-UHFFFAOYSA-N 455.539 4.407 0 40 JIAB Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N([C@H](C)C(=O)N3CCc4ccccc4C3)C2=O)cc1 16051047 AMVPLRNPCCYDNX-OAQYLSRUSA-N 467.569 4.072 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Nc4ccccc4F)s3)c2C(N)=O)C1 16097208 KXBUYLIXCWQLEQ-JTQLQIEISA-N 477.612 4.437 0 40 JIAB CSc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741655 HYUGHZAWOQSUTF-XMMPIXPASA-N 478.614 4.399 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 17245275 RWTIVOWTOSOMPP-CQSZACIVSA-N 461.609 4.114 0 40 JIAB COc1cccc(NC(=O)[C@H](OC(=O)C2CCN(C(=O)c3ccco3)CC2)c2ccccc2)c1 19482270 RSNXGFYVEBMLOX-HSZRJFAPSA-N 462.502 4.064 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc12 20621809 WVSGZJINXCDOLK-UHFFFAOYSA-N 473.573 4.179 0 40 JIAB COc1cc(NC(=O)c2cccc(CN3CCCC3=O)c2)c(OC)cc1NC(=O)c1ccccc1 21589456 RDJGDAWEWVZRHX-UHFFFAOYSA-N 473.529 4.331 0 40 JIAB CC(C)n1cnc2nc(CSc3ccc(NC(=O)COc4ccccc4Cl)cc3)cc(=O)n21 21797717 LDCOOWRQNKGLEV-UHFFFAOYSA-N 483.981 4.435 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N[C@H](C)c3ccc(OC)c(F)c3)c2c1C 21865833 UTKQWKGGRDELEC-OAHLLOKOSA-N 488.585 4.329 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)N1CCN(c2ccc(Cl)cc2)CC1 21882531 GCIGOCIFSILRAM-UHFFFAOYSA-N 471.026 4.188 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(N4CCC(C)CC4)n3Cc3ccco3)ccc21 22239447 GTMOSTPGDNNFNO-SFHVURJKSA-N 493.633 4.428 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)c(F)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253813 WOJBXEGYDDOBLU-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3ccccc3)CC2)sc2c1CC[C@H](C)C2 22920699 MIKSVMKRCAABTA-RBUKOAKNSA-N 469.651 4.194 0 40 JIAB Cc1ccc(NC(=O)CN2CCN([C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 22932527 IKQRGGITUXGXSV-QGZVFWFLSA-N 473.499 4.381 0 40 JIAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1-c1ncc(-c2ccc(C)cc2)o1 23180524 MWSMMGNFHFLFJG-UHFFFAOYSA-N 475.570 4.296 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(-c4csc(C)n4)c3)cc2C1=O 23220548 BANKJEZOMGJVRG-UHFFFAOYSA-N 477.542 4.310 0 40 JIAB C[C@H]1CN(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)c(Cl)c2)C[C@H](C)O1 23991089 UHOGSRPPULZRHB-GJZGRUSLSA-N 486.421 4.232 0 40 JIAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 24978867 PUSVDZZAXIDDLH-IBGZPJMESA-N 478.618 4.069 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccc(C)cc3n2)c1 33068085 ZCCPEOMYZLBJMD-UHFFFAOYSA-N 472.501 4.321 0 40 JIAB CC1=NN(c2ccc(C)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@@H]12 33428979 ALIZKMVZRMLMCZ-ZEQKJWHPSA-N 472.980 4.099 0 40 JIAB biogenic CCN(CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(OC)cc1)Cc1nc2ccccc2c(=O)[nH]1 34857982 IYSWORTXONODRH-AREMUKBSSA-N 495.583 4.132 0 40 JIAB CCc1cccc(NC(=O)[C@@H](CC)Sc2nnc(-c3ccccc3NC(C)=O)c(O)n2)c1 35377916 KSUUZJPRRLROMJ-LJQANCHMSA-N 451.552 4.274 0 40 JIAB CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccsc1-c1nc(-c2ccccc2)no1 35483928 IRKKZEIRBNSJAW-UHFFFAOYSA-N 455.517 4.061 0 40 JIAB C/C(=C/C(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)C(=O)O 37018987 CHQUKWFUUZRDLC-FLIBITNWSA-N 484.814 4.124 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1OC 38651785 BONCLOCSZKVWFV-SFHVURJKSA-N 457.534 4.454 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 40040454 JEIPIJCDBYEZDU-PMACEKPBSA-N 479.602 4.134 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1 44846023 LSOBQEKRNZFFHO-OAQYLSRUSA-N 453.004 4.327 0 40 JIAB O=C(NCCc1coc(-c2ccccc2)n1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 58180422 FZIMVRAGJAIGGX-UHFFFAOYSA-N 458.967 4.440 0 40 JIAB CCOc1ccccc1C(=O)[C@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 61958050 NXEUHYNOOZVOSO-OOWRYOQSSA-N 493.563 4.100 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN(C)C(C)C)cc1 65614802 GILHVMIGUFZSDE-QFIPXVFZSA-N 458.002 4.110 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccc(F)c(Cl)c1 67218147 IPNLEMRYENIUMD-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB O=C(O)[C@H]1COC2(CCN(Cc3ccccc3)CC2)N1C(=O)c1ccc(-c2ccccc2)cc1 71980621 GEVAPORQBRRJMT-RUZDIDTESA-N 456.542 4.272 0 40 JIAB CC(=O)NC(CCc1ccc(Sc2cccc(O)c2)cc1Cl)(COC(C)=O)COC(C)=O 77286922 MCCYGZHNGKUFDY-UHFFFAOYSA-N 479.982 4.131 0 40 JIAB in-vitro CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 95117071 MTHFMPTUTLMAFS-JOCHJYFZSA-N 488.993 4.242 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1nc3ccc(OC(F)(F)F)cc3s1)C=C2 95477568 OTMFMGOTTUDYBR-UHFFFAOYSA-N 493.463 4.206 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 105285606 OIVDZNBFJPJKCS-VDOWSMSOSA-N 464.606 4.007 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 113467546 YYSFNRIKXFMSCW-FKBYEOEOSA-N 494.569 4.115 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccccc1 222680916 DPVSWFNVGNOLFS-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB CCc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223030912 DXIUGWHDLVAOTN-GFCCVEGCSA-N 450.973 4.046 0 40 JIAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223200814 AHFVQSOWWHWRPN-UIOOFZCWSA-N 492.645 4.435 0 40 JIAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1 223274245 YBQOBWDIRFTDOI-RUZDIDTESA-N 454.611 4.222 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)c1 223515513 YQEPABXUUHGXAJ-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)n2)cc1 223577650 KYEDWDJLXKRTSP-UHFFFAOYSA-N 472.350 4.271 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223801878 MPEMPXDTHFFGGQ-KRWDZBQOSA-N 463.965 4.397 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 223846252 HIDGAVCSNFXWAF-SFHVURJKSA-N 480.602 4.371 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224210157 KHSKVYFNIISBHG-KRWDZBQOSA-N 485.433 4.039 0 40 JIAB CCc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 224211390 VDHZAZXKWMPVMX-SFHVURJKSA-N 499.460 4.293 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1 224596000 WTIHVPRFGODMHC-JWGURIENSA-N 459.502 4.133 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224960970 CSEOGDXCRBCZHA-AREMUKBSSA-N 491.613 4.413 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225070907 OCFLVXVEURKZFD-VQTJNVASSA-N 457.574 4.440 0 40 JIAB CCOc1ccc(CNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1OCC 225277110 WMPIARVPEDCABF-UHFFFAOYSA-N 466.625 4.279 0 40 JIAB O=S(=O)(NCC1=N[C@@H](c2ccccc2)c2ccccc2-n2cccc21)c1ccc2c(c1)OCCO2 225376421 JTFCORPAYPAITO-MHZLTWQESA-N 485.565 4.119 0 40 JIAB CN(C(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 226018723 SEKMTGTZJGOWDQ-UHFFFAOYSA-N 464.921 4.472 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(-c3csc(C)n3)c2)CC1 226077124 WGDPEKZJKZUTQG-UHFFFAOYSA-N 485.631 4.475 0 40 JIAB O=C(CCCNc1ncnc2ccccc12)N1CCC[C@@H]1c1nc(Cc2ccc(F)cc2)n[nH]1 257243695 IIDVOCFYMQEUAC-OAQYLSRUSA-N 459.529 4.034 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)c1 257250440 JMNXQZUXCPBGEB-DEOSSOPVSA-N 472.589 4.437 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)Cn1c(C)nc2ccccc21 257330776 XPYFZYSQJHUMPD-NWFYCVFPSA-N 470.617 4.346 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c2cccc(C)c2)cc1 260838478 SCRGVGHFCGJSPL-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 408653846 PZNWLEOSSZYITR-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408657191 GRBCDVGDZZZNOT-JSNMRZPZSA-N 468.937 4.370 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)CCc2ccccc2)CC1 408701349 WOMGNYPMQJMNRY-FQEVSTJZSA-N 472.651 4.357 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(F)(F)F)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408826329 JDNVUSVTBSVOHX-UBXANZILSA-N 486.515 4.126 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2cc(C)cc(C)c2)cc1 408926923 ZSOBRYBWWQNEMK-UHFFFAOYSA-N 472.632 4.450 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21)NC1CC1 409140663 HMDBITXJRYYQKO-XKZIYDEJSA-N 479.533 4.174 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccccc1Cl 409157210 UZGKYFYCQDMHKP-HXUWFJFHSA-N 491.975 4.069 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 409339713 LABVHEKBORDUPU-QGZVFWFLSA-N 451.596 4.469 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC 409359412 NWUJHKZIBKPUDJ-GZTJUZNOSA-N 497.411 4.151 0 40 JIAB CN(C)c1cccc(OCC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)c1 643581875 ABFBJHSMZDXBBG-UHFFFAOYSA-N 478.564 4.299 0 40 JIAB C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C)C(=O)O 2061001092 CNWPIIOQKZNXBB-PMOKHJNXSA-N 450.660 4.475 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 901183 XQBUNUKHTVCHAZ-MHZLTWQESA-N 499.571 4.450 0 40 JIAB COC(=O)c1cc(Cl)c(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC 944143 LWEJGHNEKUOAPN-UHFFFAOYSA-N 488.718 4.176 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4ccccc4nc3Cl)C2)cc1OC 1239240 DRYHZSGAPLVUFR-IBGZPJMESA-N 467.909 4.448 0 40 JIAB Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(C(F)(F)F)c1 2291150 BGHWRCCOTDWHEM-OAHLLOKOSA-N 455.440 4.084 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc(Br)c1 2426669 GKJJOADDFBPJLA-HXUWFJFHSA-N 455.352 4.443 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCCCC3)ccc2C)cc1Cl 2620380 FSCCOICGMMHUSJ-UHFFFAOYSA-N 466.987 4.483 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 3320486 VKWXGRNVTKPUMP-UHFFFAOYSA-N 493.345 4.378 0 40 JIAB O=C(COC(=O)c1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3321873 OGADFGPXQGEVDZ-UHFFFAOYSA-N 458.436 4.491 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)NCc4ccc(Cl)cc4)cc3C2=O)c1 3330667 ZKIOCVGLQHMHKK-UHFFFAOYSA-N 476.916 4.231 0 40 JIAB CCCNC(=O)COC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2-c1ccccc1 3358758 LRRBEVPRNQEGAF-UHFFFAOYSA-N 458.518 4.088 0 40 JIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 3377988 XUDIBKLJLGKZCZ-HFZDXXHNSA-N 479.529 4.055 0 40 JIAB C[C@H](c1ccccc1)n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O 3433968 LSRHWHCKXSYDTF-QGZVFWFLSA-N 473.554 4.143 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cc3csc(-c4ccccc4)n3)CC2)cc1 3458615 NKOZHLXFSBETFQ-UHFFFAOYSA-N 483.659 4.183 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 4374530 UJJUAPBVRCKTST-XMMPIXPASA-N 477.590 4.305 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br 8744291 JSGPSGMKHCIMMQ-OEAKJJBVSA-N 489.373 4.455 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(C(F)(F)F)c2)C1=O)N1CCN(c2ccccc2)CC1 8757058 CFZKTOVPCSKAIC-XMHGGMMESA-N 475.492 4.091 0 40 JIAB CN(c1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1)S(C)(=O)=O 8861872 DPFDVPABFWQKRV-UHFFFAOYSA-N 481.603 4.132 0 40 JIAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)coc2c1 8916398 RDVANZRTHMMHMD-ROUUACIJSA-N 456.564 4.029 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCCCC1 9244672 KAMPEHPDFBIOJQ-FMAYLGMYSA-N 460.621 4.308 0 40 JIAB COc1ccc2cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2c1 9353548 PMIZPMGABALRAY-PPFYFTTBSA-N 460.530 4.269 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)S1 9385230 UQMIELBZLZUDEA-QFIPXVFZSA-N 496.608 4.299 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1OC 9442865 JREZNXYJGRXGIC-UHFFFAOYSA-N 480.542 4.458 0 40 JIAB CC(C)n1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3 9509534 JUNTYLXLRZVRDP-ZDUSSCGKSA-N 471.604 4.418 0 40 JIAB C[C@H]1CC(=O)c2c(OCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)ccc(F)c21 9577229 IKTGSAUNSDQFSO-INIZCTEOSA-N 482.533 4.358 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)C1=O 9641787 DSCSCTWCIPVXIK-HFZDXXHNSA-N 490.947 4.468 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC 9669995 ZUGHDWJVHPOHFK-GJZGRUSLSA-N 460.625 4.336 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3cnn(Cc4ccccc4)c3)c2)cc1 9799515 ZRKLPVVPDZHBLZ-UHFFFAOYSA-N 488.613 4.337 0 40 JIAB C[C@@H](NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)c1nc2ccccc2n1C(F)F 9910844 JYDUENMVWXXHNJ-GOSISDBHSA-N 498.555 4.500 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CC(F)(F)F)[C@@H](C)C3CC3)nnc12 10058768 COAXNCWZTXTFPU-HNNXBMFYSA-N 495.571 4.372 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 10111020 UECXFOCMCLUQGS-UHFFFAOYSA-N 458.624 4.321 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 10167963 LDWGZPVTJIRRQA-QFIPXVFZSA-N 463.921 4.335 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)COc2ccc(Cl)cc2Cl)C[S@](=O)C3)cc1 11612160 MOGLCPKUJFIITE-GDLZYMKVSA-N 450.347 4.267 0 40 JIAB COc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 12447839 VNKCHUMFJCPYPJ-NKPLSRDGSA-N 468.594 4.328 0 40 JIAB biogenic C[C@@H](NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2 12566059 PXHSKXLBRTYVBA-AEBPFMNOSA-N 497.661 4.060 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 12709252 MAVUCNBMGOEPMJ-LJQANCHMSA-N 471.941 4.412 0 40 JIAB O=S1(=O)CC[C@H](N2CCN(c3nc(/C=C/c4ccccc4)nc4sc5c(c34)CCCC5)CC2)C1 12761625 FUSGZPPTOKSWEM-CFGKVWFZSA-N 494.686 4.050 0 40 JIAB CN(C(=O)CSc1nnc(NC2CC2)s1)[C@@]1(c2ccccc2Cl)CCCCC1=O 12768937 YKQHAXLRXHLYNI-HXUWFJFHSA-N 451.017 4.355 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)/C(=C/c2ccco2)n2nnnc2-c2ccccc2)cc1 12790518 SIPHZJUTEWONRN-XLNRJJMWSA-N 456.506 4.052 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(Br)c1 12819720 UFHHCHBHYCVPCE-ZDUSSCGKSA-N 463.806 4.264 0 40 JIAB CCN(Cc1ccc(Br)s1)Cn1nc(-c2cccs2)n(CCC(N)=O)c1=S 12882191 GIHAOCBMSMPYJK-UHFFFAOYSA-N 486.486 4.322 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)N4CCC(C(=O)N(C)C)CC4)cc3)sc2c1 13096827 YTFYYNLUTFVJSS-KRWDZBQOSA-N 450.608 4.399 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 13120947 KOLJBJGQSNGCDY-HXUWFJFHSA-N 491.544 4.399 0 40 JIAB CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13507294 VACAFIUBKKGNTQ-AREMUKBSSA-N 488.588 4.361 0 40 JIAB O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13579002 YYCRUXPJEFBLHB-VAMGGRTRSA-N 484.961 4.370 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 14154775 CDBBYWHGYWFBGU-GOSISDBHSA-N 456.539 4.297 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14277401 XFHKIZWIQNFRST-UHFFFAOYSA-N 479.243 4.424 0 40 JIAB C[C@@H](OC(=O)/C=C/c1cccs1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15181994 PXJRMRGWUHDFKN-JOZWUWCOSA-N 483.011 4.160 0 40 JIAB O=C(/C=C/c1cccnc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F 15566234 ZXWCHLTVHYOJHI-JXMROGBWSA-N 483.512 4.239 0 40 JIAB COc1ccc(NC(=O)CC(C)C)cc1S(=O)(=O)Nc1ccc(I)cc1 15896543 HYEUHZXQMAUEOF-UHFFFAOYSA-N 488.347 4.085 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1 15991697 CKEILUXZTCSTPB-UHFFFAOYSA-N 466.538 4.399 0 40 JIAB C[C@H](NCc1nc(O)c2cc(Br)cc(Br)c2n1)c1ccc2c(c1)OCCO2 16047182 YRGLPIUHZBGJAG-JTQLQIEISA-N 495.171 4.482 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(F)ccc3C)C2)cc1Cl 20017522 MEYVQESAWQTWGT-OAHLLOKOSA-N 454.951 4.226 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N[C@H]1CCCc2ccccc21 20020766 KVZGJVXNUYZGOU-DEOSSOPVSA-N 462.571 4.011 0 40 JIAB Cc1c(C)n(CCCN2CCOCC2)c2ncn3nc(COc4ccc(C(C)(C)C)cc4)nc3c12 20622943 AQGOJGRPLQFHKD-UHFFFAOYSA-N 476.625 4.295 0 40 JIAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCO5)nc-3c3cc(F)ccc32)c1 20937055 PXDZBFUMNKACGH-UHFFFAOYSA-N 484.487 4.166 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)CCc2ccc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C 21376222 KATHKIRLYQVASA-IBGZPJMESA-N 473.529 4.247 0 40 JIAB CCc1cccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c1 21942533 VQACKOHFTLZSOH-UHFFFAOYSA-N 453.951 4.298 0 40 JIAB O=C(CSc1nc2ccccc2o1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605433 RTUKCJGZXKJWNV-UHFFFAOYSA-N 450.589 4.388 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)NC(C)C)cn3C)cc2)cc1 24775100 GRRKEOWKMMLHOI-UHFFFAOYSA-N 457.552 4.155 0 40 JIAB O=C(Nc1ccc2cn[nH]c2c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 24929642 GGYICFKDHFNYQD-VWLOTQADSA-N 470.554 4.244 0 40 JIAB CCc1ccccc1NC(=O)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 27415291 XJPAWJQLZDCYNV-UHFFFAOYSA-N 465.623 4.189 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)no2)cc1 27662273 AVSFNHYMPSFKKO-UHFFFAOYSA-N 452.492 4.308 0 40 JIAB Cc1cccc(N(Cc2ccccc2)C(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1 32676082 YNKJJBMJVIMZGI-UHFFFAOYSA-N 464.587 4.171 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21 32899416 KJGBLLHFCTWELD-UHFFFAOYSA-N 498.992 4.131 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC)cc3)cc2)cc1 33750930 PPVPELPXOOOGOY-UHFFFAOYSA-N 454.548 4.466 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1sc(-c2ccccc2)nc1C 40009625 UCHAVUFGXRMDLV-UHFFFAOYSA-N 464.547 4.035 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccccc1CCc1ccccc1 40023483 CPLDVGUWWFPPNH-FQEVSTJZSA-N 455.558 4.308 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cc1 40135497 NMTFWBPVVXFWDL-UHFFFAOYSA-N 459.955 4.176 0 40 JIAB CCc1nc2ccccc2n1CC(=O)N[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1 40155078 MHKNIWVGBHKLLZ-VWLOTQADSA-N 460.965 4.426 0 40 JIAB C[C@@H](NCC(=O)NCCNC(=O)CN[C@H](C)c1ccc2ccccc2c1)c1ccc2ccccc2c1 49580926 LDMQBBSAWPBPGP-FGZHOGPDSA-N 482.628 4.227 0 40 JIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57054181 GYYRNULMRFQPFB-OAHLLOKOSA-N 474.483 4.123 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2cccc(F)c2)nc2ccsc2c1=O 57425654 XUQAHTBVSDPGST-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB Cc1ccc(CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)c(C)c1 59855814 HJIFBVAEQKZBRT-UHFFFAOYSA-N 456.622 4.460 0 40 JIAB CN(Cc1ccccc1)Cc1cc(CC2(NCc3ccc(OC(F)(F)F)cc3)COC2)no1 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JIAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222994298 SCJGYHFLTUYDOC-FQEVSTJZSA-N 474.557 4.090 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 223094046 QCJSWFQSBZBCNH-GOSISDBHSA-N 467.791 4.343 0 40 JIAB CCCSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 223244241 WDRJDMZPWGFBFG-VIFPVBQESA-N 469.441 4.140 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCc3ccccc32)cc1)S(C)(=O)=O 224309476 ZHDVKXHLDKOBMS-UHFFFAOYSA-N 491.657 4.452 0 40 JIAB CCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1 225256340 IEAZCALZHGPAQA-VXKWHMMOSA-N 469.998 4.318 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 225556504 IFOHZRRNUSCZKX-HXOBKFHXSA-N 458.530 4.334 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1Cl 225589172 CORAOXVAJJZABM-HSZRJFAPSA-N 450.966 4.413 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225664265 RKJIYGIHVAREBJ-PGRDOPGGSA-N 456.558 4.252 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 225818316 UBMXUHYVSRYXPE-UHFFFAOYSA-N 476.649 4.359 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]2C1 226403215 DXSZBUJOEPTEGZ-KNXBSLHKSA-N 478.932 4.144 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](Cc3cn4ccnc4cn3)CC2)cc1NCc1ccncc1 257274287 NKJMYWNLHYIKRI-HXUWFJFHSA-N 470.577 4.230 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(C)ccc2F)c1 257307887 TUNBSHSVCJQWAW-FXSPECFOSA-N 453.558 4.346 0 40 JIAB CCc1nccn1-c1ccc(C(=O)N2[C@H]3C[C@@]4(C)[C@@H]2CCC[C@H]4N[C@H]3Cc2ccccc2)cn1 257323925 WMLRCPWKMWWMJQ-KGRBZTTASA-N 455.606 4.186 0 40 JIAB C[C@H](OS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@@]12C 257349142 LSQGWMYMIHQKSA-NGVHUDCCSA-N 480.645 4.041 0 40 JIAB COc1ccc(-n2nccc2-c2nc(C(=O)NCc3ccc(Cl)cc3)c3cnccn23)cc1 306132255 LCZGSOOUTOYYQC-UHFFFAOYSA-N 458.909 4.174 0 40 JIAB CCN1CCN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 408544620 IBHGRDOEJKBKGT-UHFFFAOYSA-N 493.629 4.147 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1 408561457 SRIAHMLWIJXWOG-OAHLLOKOSA-N 456.486 4.144 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1C 408562768 SBPDATKTGFRQGJ-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 408586621 ARVAABBJHSLYSN-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408593367 QARYPSDMIUXAPU-NRFANRHFSA-N 466.603 4.370 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC)cc3)C2)cc1Cl 408621042 KVMAZHSHZJZDHO-KRWDZBQOSA-N 450.988 4.341 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)cc3)C(=O)[C@@H]2C1 408637850 AKAPOUTZSUJRSA-VOQZNFBZSA-N 492.959 4.453 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408641941 DLEOJSXIACOYCC-KDIGXEEGSA-N 499.350 4.049 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408654969 RBKAJAYMASBYQR-HBGVWJBISA-N 452.938 4.452 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408656276 HNSJFBBWWLWNQV-WUMKDDEVSA-N 482.536 4.478 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408657772 JBGHQEDRTKLOBW-MDBVGZTOSA-N 486.568 4.272 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@@H]12 408664865 POFUXABPDJINJO-LDQIIQMXSA-N 498.457 4.203 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(I)c3)o2)cc1 408711580 VVYKDCXMAWALQK-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(Br)c1OCC(=O)O 409020213 MRZNAEFJFOCQOX-CEITULEQSA-N 458.330 4.146 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409133752 RICCFSPWQCUKIT-CYBMUJFWSA-N 484.858 4.292 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cnc(-c3ccccc3)nc2)cc1 512873129 WNNDPNBWDKCNPT-UHFFFAOYSA-N 460.515 4.205 0 40 JIAB COC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCN3CCOCC3)c2)CC1 585281915 TWPZNDPZUDZZPR-UHFFFAOYSA-N 475.029 4.111 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1 642137266 MFYMRELRBLIWNN-OUTSHDOLSA-N 465.553 4.160 0 40 JIAB Cc1noc(C)c1C(=O)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643571417 LREBHZQNHRHNNO-QFIPXVFZSA-N 495.620 4.398 0 40 JIAB Cc1nnsc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(C)CCCCCO2 643579900 JZJIFFUQIQTJSR-UHFFFAOYSA-N 450.608 4.362 0 40 JIAB CCn1c(COc2cccc(OC)c2)nnc1S[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 929001 COLNSOAVAWOENF-INIZCTEOSA-N 454.552 4.208 0 40 JIAB CCOC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc2c1CCCC2 1067919 XXRCYUQGQGKVJR-UHFFFAOYSA-N 485.343 4.426 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)nnc1-c1cccs1 1338873 ZGYUTHONGBZLSK-UHFFFAOYSA-N 463.588 4.456 0 40 JIAB CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccco2)Cc2cccc(OC)c2OC)C1=O 1362333 INWZAZANNGRASU-JOCHJYFZSA-N 478.545 4.338 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374561 KXUDAFRBNBLDIR-HSZRJFAPSA-N 490.589 4.380 0 40 JIAB Cc1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Br 3581510 ICICQZIOLUOCOM-UHFFFAOYSA-N 479.318 4.414 0 40 JIAB CCCC(=O)O[C@@H](NC(=O)N[C@H](OC(=O)CCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 4429429 KMWWELGMZXPSIJ-NXEZZACHSA-N 495.014 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1Cl 6407455 PLXAYVMGOFZECU-UHFFFAOYSA-N 486.933 4.203 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)c(=O)c23)cc1 8736187 OLPOFHKERCMZTH-MRXNPFEDSA-N 458.543 4.197 0 40 JIAB Cc1sc2nc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n(C(C)C)c(=O)c2c1C 8768765 CEAXGFJHRQZVKY-LJQANCHMSA-N 457.621 4.348 0 40 JIAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CS[C@H]3c3ccccc3Cl)cc21 8856635 VVVHGLBVJRPXQC-FQEVSTJZSA-N 461.902 4.113 0 40 JIAB CC(=O)N(c1cccc(-c2nc3ccccc3c(=O)o2)c1)S(=O)(=O)c1ccc(Br)cc1 8908654 UCOFLUSQGGORCG-UHFFFAOYSA-N 499.342 4.359 0 40 JIAB O=C1N[C@@H](c2c(F)cccc2Cl)[C@@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915421 JDMIFKVQXNVENT-ZQIUZPCESA-N 451.203 4.236 0 40 JIAB COc1ccc(C2(CNC(=O)C3(c4ccc(OC)c(OC)c4)CCCC3)CCOCC2)cc1 8990522 XBRJJGGOXJSKOW-UHFFFAOYSA-N 453.579 4.389 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(NC(=O)c4ccccc4NC(C)=O)cc3)o2)cc1 9062222 IASPKBBBAHXVCS-UHFFFAOYSA-N 471.473 4.208 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc12 9187319 HKLTUNMXYGJKGE-DEOSSOPVSA-N 471.575 4.353 0 40 JIAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)CC(c3ccccc3)c3ccccc3)cc12 9428190 VVQHZRXKXVNRHC-UHFFFAOYSA-N 456.542 4.426 0 40 JIAB O=S(=O)(c1cccc(CSc2nc(-c3ccc(F)cc3)cs2)c1)N1CCOCC1 9513602 WVIOMUDQAKGSMT-UHFFFAOYSA-N 450.582 4.262 0 40 JIAB Cc1ccc(Cl)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519259 QHWXDTLYGGRWNC-KRWDZBQOSA-N 477.996 4.279 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc5ccccc45)n3N)[nH]n2)cc1 9541960 HDUVAOFSZIOBJF-UHFFFAOYSA-N 455.547 4.241 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9633636 WBRVZUNZHKPIGE-LJQANCHMSA-N 490.025 4.006 0 40 JIAB O=C(Nc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739740 AMMIASCKETWRER-UHFFFAOYSA-N 475.979 4.120 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(OC)cc2)s1 9743819 IAUCPHNNBWSHTQ-UHFFFAOYSA-N 487.563 4.098 0 40 JIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9816615 HEGQGHPANRTWCP-HXUWFJFHSA-N 470.551 4.222 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)sc2c1CCC2 9867522 RGBQBLCKHIWBTL-UHFFFAOYSA-N 454.533 4.286 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N3CCc4ccccc4C3)n2Cc2ccco2)c1 9951512 MMWWZMIOSZVEGW-UHFFFAOYSA-N 460.559 4.272 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCCOc2ccccc2F)cc1OC 9955255 XUXLZGWCIZZQOR-UHFFFAOYSA-N 469.465 4.096 0 40 JIAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(C)c(C)c2)NC(=O)N[C@H]1c1ccc(C(C)C)cc1 9969285 VSVTWBQOYYDDQT-QHCPKHFHSA-N 470.591 4.072 0 40 JIAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccccc1CN1C(=O)CNC1=O 10642974 JASVHXOKUDBEES-UHFFFAOYSA-N 456.527 4.191 0 40 JIAB Cn1c(=O)c2c(n3c4ccccc4nc13)NC(=O)C[C@H]2c1ccc(OCc2ccccc2F)cc1 12427744 NOLQAIAOFHZVHM-IBGZPJMESA-N 468.488 4.378 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)CNC(=O)c1cccs1 12490397 LKYWHSQVLKQTTF-OAQYLSRUSA-N 469.632 4.224 0 40 JIAB COc1ccc(NC(=O)c2ccccn2)cc1S(=O)(=O)Nc1cc(C)ccc1Br 12526065 RMUIGLMWMBEENH-UHFFFAOYSA-N 476.352 4.214 0 40 JIAB O=C(CN(Cc1cccs1)C[C@@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12527716 HCLHANGAFJAVAA-SFHVURJKSA-N 483.556 4.223 0 40 JIAB CSc1cccc(NC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)c1 12817898 PAKAXZSZCJQJEC-KRWDZBQOSA-N 457.415 4.113 0 40 JIAB COCCN(CC(=O)N1CCC[C@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 12910053 AVLDQFATHYXZNB-KRWDZBQOSA-N 497.646 4.262 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c2c(-c3ccccc3)csc2n1 13037867 QUTIWHDGNJZQPK-UHFFFAOYSA-N 468.579 4.317 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCC[C@@H]1c1cccn1C 13128038 AEORYXJJKLEERQ-JOCHJYFZSA-N 462.550 4.070 0 40 JIAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c(OC)c1 13145914 DFBQOQAUGGKDQK-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CC(C)[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13500690 BWRZJHCJFBSETR-XMMPIXPASA-N 490.564 4.027 0 40 JIAB COc1ccccc1N1CCN([C@H](c2cccc(OC)c2OC)c2nnnn2C2CCCCC2)CC1 13503832 KUQLZFXYSRWVFU-RUZDIDTESA-N 492.624 4.116 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C 13508105 ZEPKTZLQXOXDQA-SANMLTNESA-N 488.588 4.245 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)c1 13810905 VQJGLIZTTDDPSH-LJQANCHMSA-N 450.000 4.367 0 40 JIAB COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)c2ccccc2OC)n1 13939792 NHOBDKJYVZEXPP-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1O 14010121 MWKXMIDDLDEQEP-OVCLIPMQSA-N 451.704 4.300 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1Cc1cccs1 14183076 LRUHZAVPILFRJO-AREMUKBSSA-N 461.587 4.353 0 40 JIAB CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2I)c1 14831765 QLBCZAROAFZKPF-UHFFFAOYSA-N 467.332 4.013 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1c(F)cccc1F 15394013 CIOMKASVYQKSFR-CYBMUJFWSA-N 452.504 4.257 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)c(C)c1 15713283 SXIYLEZCYCLHCE-UHFFFAOYSA-N 473.595 4.021 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N[C@@H](C)c3ccc(S(N)(=O)=O)cc3)cc12 16063071 HSMJJIHKVMLSKZ-ZDUSSCGKSA-N 489.022 4.246 0 40 JIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1Cl 16846366 SNHBYEAQSFFMCV-UHFFFAOYSA-N 476.023 4.473 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCC[C@@H](C)C2)s1 17287126 FIRFITIPLQEFDK-CYBMUJFWSA-N 463.046 4.049 0 40 JIAB CCOc1cc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 18157355 BFMSMHRGUKVFKZ-GSDHBNRESA-N 472.541 4.136 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1Cc1ccccc1 19526620 WLUHEFXYVXETQZ-SANMLTNESA-N 480.572 4.183 0 40 JIAB O=C(CSc1nccc2ccccc12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 19681482 XXXRCLIKJZNNNM-UHFFFAOYSA-N 456.574 4.223 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CC(=O)c2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1 19818467 SXPPTOINEZYOSZ-ZEQRLZLVSA-N 453.498 4.035 0 40 JIAB COc1cc(-n2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc(OC)c1OC 19821556 VVNZZHJSPSXFGH-UHFFFAOYSA-N 477.908 4.083 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCc3ccccc3C2)cc1 19941459 IQYGEUGJRIQIET-MHZLTWQESA-N 492.583 4.028 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20011472 IOPIWUQYXGHLCJ-OAQYLSRUSA-N 496.629 4.389 0 40 JIAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(C)c1 20487896 ABHDMZSMCJOPPE-INIZCTEOSA-N 453.402 4.018 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 21810353 ABYMXGDTJFHFTO-UHFFFAOYSA-N 452.555 4.227 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)NCc4ccc5c(c4)OCO5)[nH]c(=O)c23)C1 21882573 DMJIRDWIVYHWDX-HNNXBMFYSA-N 467.591 4.113 0 40 JIAB CC1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 22246376 SMLSYWVSRAGKNV-IBGZPJMESA-N 455.407 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(Cl)cc1 22508557 CLLMSMWIILZEDC-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB COc1ccc(OCCN2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2)cc1 22799031 IWWLGGCZAXFZKC-INIZCTEOSA-N 485.934 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2)cc1 23135122 RNGVRQCRZOMYMA-UHFFFAOYSA-N 455.605 4.466 0 40 JIAB CCOC(=O)c1c(CN2CCN(Cc3ccccc3)CC2)oc2cc(Br)c(O)cc12 23357746 BSYSQDIXQAPTBX-UHFFFAOYSA-N 473.367 4.395 0 40 JIAB CCOc1ccccc1/C=C/C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 24114026 LRNQNMHGJSXZKZ-FMIVXFBMSA-N 452.942 4.146 0 40 JIAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N1CCN(c2ccccc2F)CC1 27936443 JRAZIWXDIWFHAY-GFCCVEGCSA-N 463.273 4.022 0 40 JIAB O=C(COc1ccc(Br)cc1)N1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn23)C1 31585021 YDYQRWZNQMWOAK-ZDUSSCGKSA-N 483.288 4.296 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC=C(C)C)n2[C@@H](C)COC)c1 32636358 YERGHKRNKONMBG-KRWDZBQOSA-N 452.646 4.241 0 40 JIAB C[C@@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccccc1OC(F)F 32774485 DQIDMAACELQCKD-GFCCVEGCSA-N 457.462 4.242 0 40 JIAB CCN(CC)CCCn1c(SCC(=O)N(C)Cc2ccccc2C)nc2ccccc2c1=O 32945144 OWEFEHUJQACNBG-UHFFFAOYSA-N 466.651 4.188 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCc3ccccc3)C2=O)o1 33768016 FHGIGDMLLBMPIH-YBFXNURJSA-N 496.903 4.400 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@]12C(=O)Nc1ccccc12 35807661 ZUTAOFSIUWNCIJ-KBCVXPAYSA-N 489.984 4.416 0 40 JIAB biogenic COc1ccc(-n2nc(-c3nc(-c4ccc(OC)c(OC)c4)no3)c3ccccc3c2=O)cc1 38486933 FZLGZVPVEUSIHU-UHFFFAOYSA-N 456.458 4.129 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)cc1 38487047 OGGLMKIQSPJMPK-UHFFFAOYSA-N 468.513 4.017 0 40 JIAB COc1ccc(CCNC(=O)c2sc(-c3nnn(-c4ccc(F)cc4)c3C)nc2C)cc1OC 38487594 VOUJWUOJWNLAST-UHFFFAOYSA-N 481.553 4.136 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)c1 38756824 RFVPJPILIQTDDR-UHFFFAOYSA-N 458.514 4.465 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)C2(c3ccc(F)cc3)CC2)c1 40058867 IWZWKMJPSJKKAV-UHFFFAOYSA-N 456.495 4.011 0 40 JIAB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)S(=O)(=O)c1cccc(C(=O)NC2CC2)c1 40158364 DJUIEMYMUANIBX-UHFFFAOYSA-N 484.597 4.142 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44884158 BCLCRQRTMFEKTO-JOCHJYFZSA-N 491.451 4.185 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccccc3OC)nc3ccsc3c2=O)c1 57426145 WJIXAKOLINJMQB-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1OC 58865037 JTQHDFMOHCWDNA-LWUPDDLQSA-N 486.618 4.397 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nn1-c1ccccc1F 62265684 TZXZHISVVXAJRK-UHFFFAOYSA-N 497.574 4.255 0 40 JIAB CCCN(C(=O)NCCCn1nc2n(c1=O)CCCC2)[C@H](C)c1ccc(Cl)c(Cl)c1 65495439 BTTPARINXFDBMZ-OAHLLOKOSA-N 454.402 4.261 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)c(F)c5)c(=O)n4ccn3n2)cc1 67290721 GHAFLLZQVGXIRZ-UHFFFAOYSA-N 488.523 4.076 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1CCO 67301199 GJSXSJXZCIUREY-UHFFFAOYSA-N 499.411 4.430 0 40 JIAB c1ccc(COc2ccc(-c3noc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)n3)cc2)cc1 67695103 XWXOIGJHLVQHLY-UHFFFAOYSA-N 484.556 4.362 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc(C(C)(C)C)cc2)sc2cc(S(C)(=O)=O)ccc21 100873577 BDQOLATVDPDJIA-GYHWCHFESA-N 460.621 4.181 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101184596 DAYQNLSVLIETRN-IMSXRSKXSA-N 494.931 4.417 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 102082528 YHELEMSCMGDNEA-CRNSPECLSA-N 484.552 4.309 0 40 JIAB Nc1n[nH]c2nc3nc4c(c(-c5ccc(F)cc5)c3c(=O)n12)CCC/C4=C\c1ccc(F)cc1 103635182 PSMWTIMJMLYWLP-NTCAYCPXSA-N 456.456 4.370 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)N1CCCC1 106762920 OFNPGWNGJQLDSQ-XKZIYDEJSA-N 463.534 4.487 0 40 JIAB CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CO)C(=O)O)C2=O)cc1OC 110708181 JWVMHEXNELRSRL-HUCUOGIVSA-N 467.609 4.081 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2ccccc2F)S(C)(=O)=O)cc1 222599535 VOIJLCBVEVAMPL-QGZVFWFLSA-N 456.539 4.292 0 40 JIAB CCc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 223324720 OXIGJVAENFXZLR-GFCCVEGCSA-N 450.973 4.046 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1C 223799982 AWNZHEXQXLDJEL-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)s1 223885655 KHPGLIUWPBTYBG-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)NCc1nc(-c2ccc(C(C)(C)C)cc2)no1 224214503 WMWWPSZAUKIZLH-UHFFFAOYSA-N 480.384 4.284 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224829819 RFHSQSLFHIAXPV-UHFFFAOYSA-N 470.566 4.284 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 225115170 SITYAGPNOCAOOH-HHHXNRCGSA-N 490.600 4.247 0 40 JIAB CCOCCCNC(=O)c1cc2cc(N(CC)S(=O)(=O)c3ccc(OC)cc3)ccc2s1 225858320 XYPYUMXYKQHSNR-UHFFFAOYSA-N 476.620 4.282 0 40 JIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O 256027806 CWRUSNWTDBNMSG-KBXCAEBGSA-N 472.563 4.170 0 40 JIAB Cc1cnc(C(=O)N2CCC([C@H]3CCCCN3C(=O)c3cccc(NCc4cccnc4)c3)CC2)cn1 257226659 FLPJDIHOAOYGTF-HHHXNRCGSA-N 498.631 4.339 0 40 JIAB Cc1ccc(F)c(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)CC(C)C)C3)c1 257305867 SRWZJAHOSWMKIW-UHFFFAOYSA-N 467.651 4.015 0 40 JIAB O=C(O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)o1 408544559 UTMAWXXPZLMCMB-JAIQZWGSSA-N 459.433 4.213 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 408551437 HWEKKAIKFUWVMM-SNVBAGLBSA-N 451.759 4.269 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 408621554 SPBDSOOOOGRXGG-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB COc1cc(OC)c(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c(OC)c1 408632573 RLRANFOHDJXGPS-ZDLGFXPLSA-N 477.926 4.377 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]21 408656541 FIAMEPUDHTWQDE-GQNMWPQZSA-N 487.339 4.491 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408674382 ZHTOHDQHLYDXBB-SFHVURJKSA-N 454.482 4.063 0 40 JIAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3cccc(C(=O)Nc4ccc(C)cc4C)c3)ccc21 408676620 BAMFCMFQIFWFCS-UHFFFAOYSA-N 463.559 4.266 0 40 JIAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409007463 WOJNXQPFGDGSTI-UHFFFAOYSA-N 468.575 4.096 0 40 JIAB O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)CC1 505651562 ZIUMEEFJUYRSMD-UHFFFAOYSA-N 494.595 4.158 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCCN1CCCCCC1=O 585280292 MGGGNYOMUZQGGA-GDLZYMKVSA-N 496.648 4.273 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccccc1Cl)CC2 1549167063 LDHCBTMSOAQEJD-HSZRJFAPSA-N 480.008 4.195 0 40 JIAB CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(F)c3)ncnc2cc1O[C@H]1CCOC1 1848437279 CIGJZGGVLAOLAG-CWDCEQMOSA-N 485.947 4.390 0 40 JIAB in-vitro O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCCc1ccccc1)OCCO3 891443 CUYXDQOQXGJVTB-UHFFFAOYSA-N 491.638 4.480 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccccc2)CCC1)c1ccccc1 974745 GEJXZMQMGYXDNT-UHFFFAOYSA-N 452.557 4.168 0 40 JIAB CCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2111956 HYYIFOIESJJIJW-XUZZJYLKSA-N 496.405 4.042 0 40 JIAB biogenic CCOc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 2174886 ZKXWZXYPBMFRLG-MOSHPQCFSA-N 467.474 4.337 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc(OC)c1OC 2424251 IBJMYQBHABGGSQ-JOCHJYFZSA-N 485.508 4.318 0 40 JIAB O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1 2924824 HZFPOTBCYPWQSH-QUMQEAAQSA-N 488.452 4.430 0 40 JIAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@H]1CCCc2ccccc21 3310614 XGPMUSXENIJCHG-IERDGZPVSA-N 484.599 4.288 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N1CCc2ccccc21 3435481 KQRIEPDZTNKRKB-UHFFFAOYSA-N 470.554 4.404 0 40 JIAB COc1ccc(-c2nnc3c(N(C)S(=O)(=O)c4ccc(C)cc4)nc4ccccc4n23)cc1 6148380 WXOZXVMCWGQHCZ-UHFFFAOYSA-N 459.531 4.087 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(NC(=O)CSc3nccn3C)cc2)c1 8725440 CNMVYRIIWLWXQF-OAQYLSRUSA-N 480.590 4.145 0 40 JIAB CCc1ccc(-c2csc(NC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)n2)cc1 8881426 JHMVKCMZSJJHOS-UHFFFAOYSA-N 480.615 4.172 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 8889924 SGFZPFHFOFSASK-MYUZEXMDSA-N 457.530 4.007 0 40 JIAB CC(C)OCCCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O 9094368 KJSCVSWYNIVGJI-SFHVURJKSA-N 468.623 4.397 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)Nc3cc(C(N)=O)cc(C(N)=O)c3)[nH]c2-c2ccc(C)cc2)cc1 9127329 CNCFUTWAZBYYJT-UHFFFAOYSA-N 499.596 4.289 0 40 JIAB CCn1c(SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nnc1-c1ccc(Cl)cc1 9377326 SNZALPQUOJEJRQ-UHFFFAOYSA-N 497.024 4.217 0 40 JIAB Cn1c(S[C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)nnc1-c1ccccc1 9442009 PPJYMFDGDVDOIH-NRFANRHFSA-N 450.589 4.294 0 40 JIAB Cn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)NCCCn2ccnc2)c2ccccc21 9461006 RRRLWTDUBJFWGJ-JCMHNJIXSA-N 461.953 4.006 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nc1 9470764 ZPEICBAKMUSRMP-UHFFFAOYSA-N 491.635 4.275 0 40 JIAB COc1ccc(C(C)=O)c(OC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c1 9493236 NXDJGFYYZWACLN-UHFFFAOYSA-N 459.564 4.028 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)s1 9549594 ZVJMFYPTBPHSPR-BVZFJXPGSA-N 453.608 4.129 0 40 JIAB CCCOc1c(Br)cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC 9550039 ARRXLIKYTJXSEX-UHFFFAOYSA-N 474.355 4.297 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1nc2ccc(Cl)cc2n1CCO 9582388 IGDVKLLEGFOMMJ-UHFFFAOYSA-N 459.333 4.246 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n(-c2ccccc2)n1 9633434 FPCQXWWCOBWWQI-UHFFFAOYSA-N 478.512 4.224 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 9715101 CYVNPBGUIGSVQX-UHFFFAOYSA-N 470.348 4.257 0 40 JIAB CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(F)cc3)c(C(N)=O)c2N)sc2c1CCC2 9765650 VULTYHVVKZBHKF-UHFFFAOYSA-N 488.566 4.291 0 40 JIAB O=C(CSc1nc2ncccc2c(=O)n1Cc1ccccc1)Nc1ccc(Cl)cc1F 9830293 QZOSBHXFAAXIRH-UHFFFAOYSA-N 454.914 4.363 0 40 JIAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2nccn2C)c1 9882179 PBGRWOYGHSSVKH-GOSISDBHSA-N 489.903 4.177 0 40 JIAB CCc1ccc2c(COC(=O)c3cc(OC)c(OC)cc3NC(=O)C(C)C)cc(=O)oc2c1 9922570 JMSRRBXATGYCHA-UHFFFAOYSA-N 453.491 4.324 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nncn1-c1ccccc1F)c1ccc2c(c1)OCCCO2 9951747 MJACDRQRFDHJCJ-QFIPXVFZSA-N 456.543 4.173 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc(Br)cc1 10040730 RCNXNEYKSMHQHL-LICLKQGHSA-N 485.315 4.231 0 40 JIAB CC1CCC(NC(=O)c2ccc(Cn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)cc2)CC1 10274558 IZJIIHHSJSRNQG-UHFFFAOYSA-N 451.548 4.145 0 40 JIAB CCOc1ccc(-c2nnc(O)c3c2[C@H](c2ccc(Cl)cc2Cl)n2nnnc2N3)cc1 10296008 ASMQCAJHRAJHCZ-SFHVURJKSA-N 456.293 4.236 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccnc2Cl)sc2c1CC[C@@H](C)C2 10801680 MMPFVEXRVIFQKR-NEPJUHHUSA-N 450.944 4.282 0 40 JIAB Cc1cc(Br)c(OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)c(Br)c1 10982025 MCRXLFOANQNCBC-UHFFFAOYSA-N 482.172 4.430 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c1 11678057 RNLWTNHNAZQGJH-UTKZUKDTSA-N 470.591 4.278 0 40 JIAB CCCC[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1cc(C)on1 11809192 AXZIKGZMFWIRTC-VQIMIIECSA-N 456.568 4.162 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 12483906 RKYPULFZMRZYKX-VWLOTQADSA-N 471.513 4.002 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)cc1 12600802 OWMVRRZTKLLKNJ-UHFFFAOYSA-N 496.585 4.092 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1)CC(=O)Nc1ccccc1Br 12985410 LOBDXDNSPGQAAK-UHFFFAOYSA-N 495.349 4.360 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13031992 XYEJXCMBIHNKHH-SANMLTNESA-N 486.620 4.466 0 40 JIAB Cc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 13065489 YDQPDUYVCMOYAY-UHFFFAOYSA-N 464.573 4.382 0 40 JIAB O=C(Nc1ccccc1C(=O)NCCc1ccc2c(c1)OCCO2)c1ccccc1Br 13114477 UFGOMHNXWCUEQZ-UHFFFAOYSA-N 481.346 4.445 0 40 JIAB O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21 13425151 YMNWZTLIICAIHI-PPNGDBLVSA-N 470.562 4.488 0 40 JIAB biogenic COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC[C@H](C)C5)CC2)c(OC)c1OC 14021673 WJEQJUSSBOQTLA-INIZCTEOSA-N 468.623 4.164 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 14155566 GTPBRDIZHKSBEJ-UHFFFAOYSA-N 463.559 4.284 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1)N1CCOCC1 14200081 QHHPGKGYCHRHRG-UHFFFAOYSA-N 470.978 4.208 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@@H](C(F)(F)F)C3)c(=S)o2)c1 14231836 FAIFWQHDOJPEHC-OAHLLOKOSA-N 478.562 4.135 0 40 JIAB CC(=O)c1ccc(-c2ccc(C(=O)NCc3ccc(S(=O)(=O)N4CCCCC4)s3)o2)cc1 14254744 DXAPVDNOYIIWOB-UHFFFAOYSA-N 472.588 4.315 0 40 JIAB Cc1sc2nc([C@@H](C)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C 14328675 DFIXCCHWOVMOTF-CQSZACIVSA-N 453.564 4.029 0 40 JIAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@@H]4c3cc(OC)c(O)c(OC)c3)sc2c1 15084883 VEHDJAPJPKLKCD-OAQYLSRUSA-N 498.586 4.297 0 40 JIAB COC(=O)[C@@H]1Cc2ncn(Cc3ccc(Cl)cc3)c2CN1C(=O)c1ccc(C(F)(F)F)cc1 15676486 DSESGXUKSLICDK-IBGZPJMESA-N 477.870 4.344 0 40 JIAB biogenic,in-vitro O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(Br)c1 16147760 WLIIQKMGTZEKSQ-UHFFFAOYSA-N 465.291 4.105 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2[C@H]1c1cccs1 16700063 IAAMCLCBQOAJPR-SRKIZSPNSA-N 496.997 4.383 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)csc2c(=O)n1C 16844875 GCZRBJWXLMDNEZ-UHFFFAOYSA-N 451.573 4.079 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20021336 UGTRPLDOSSQGDZ-UHFFFAOYSA-N 474.476 4.427 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 20047536 GTUHRXBWSSARGH-INIZCTEOSA-N 454.523 4.278 0 40 JIAB O=C(NCCCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20483327 BWVRUELOULGLSH-QFIPXVFZSA-N 463.043 4.063 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2cccc(C)c2)cc1 20495265 CEGQIOYWVKPCCO-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20676034 QITUCAZSVDIHLI-FGZHOGPDSA-N 465.550 4.359 0 40 JIAB COc1cc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc(OC)c1 21935966 QNNYCKRJTVNWCS-VLIAUNLRSA-N 466.563 4.079 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)S(C)(=O)=O)cc1 22231888 XWSJUWYFJHYSLV-QFIPXVFZSA-N 480.630 4.478 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(C)cc2)cc1Cl 22269370 BOKJZFWHWXXLEF-QHCPKHFHSA-N 487.021 4.253 0 40 JIAB C[C@H](O)Cn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(Cl)ccc2c1=O 22329285 SHLYUKUWKSEJDK-NWDGAFQWSA-N 452.363 4.203 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22521756 LQTZDGCSUBRCTJ-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C 22537134 BFTNXJPZKBLPJU-OAQYLSRUSA-N 458.624 4.433 0 40 JIAB COc1cc(CN(C(=O)COc2ccc(Cl)c(C)c2)C2CCCCC2)ccc1OCC(N)=O 22711140 KBBNLOGNFHNPHO-UHFFFAOYSA-N 474.985 4.261 0 40 JIAB COc1ccccc1CN1CCN([C@@H](c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1 22928517 JQEDGSRHPNXIKW-VWLOTQADSA-N 464.589 4.233 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N1c2ccccc2C[C@@H]1C 23230177 IBJFDOGBTWPZQG-IRXDYDNUSA-N 453.539 4.405 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)cc1OCC 23371027 NBFCKLVVZCNQRN-UHFFFAOYSA-N 456.568 4.270 0 40 JIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)N1CCN(Cc2ccncc2)CC1 32237180 YZZJXXOZGMYIGX-UHFFFAOYSA-N 456.546 4.377 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@H](c3cc(OC)ccc3OC)N3CCCCC3)no2)cc1 32623073 PAYGVTZCSUOIPK-HSZRJFAPSA-N 465.550 4.324 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C[C@@H](NC(C)=O)c1ccccc1Cl 32937467 WNNBPEAAMFBXGI-LJQANCHMSA-N 460.958 4.395 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325738 CAWCDAWIWJMEBD-OAQYLSRUSA-N 472.010 4.152 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33538911 ACHDVQNBTCUXCS-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)NCc1ccccc1 33746350 KAGVILGJSRAPBD-QHCPKHFHSA-N 463.559 4.150 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1 34687513 RNYSHYIUMRVXSU-YSSXYYCGSA-N 456.564 4.046 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 34719811 ZTVHFEOUJNGIPR-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3cccs3)o2)cc1 35092957 KZLUMMBAIZJELT-LQWHRVPQSA-N 478.448 4.315 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3c(C)ccc(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313520 LKVJRBROBVQQGU-SANMLTNESA-N 469.541 4.345 0 40 JIAB COc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1 35456328 IFWROBVDZNIWAR-UHFFFAOYSA-N 494.595 4.424 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)cc1C 35510908 DHJMYBYRURHWDI-UHFFFAOYSA-N 471.667 4.495 0 40 JIAB Cc1cc(I)ccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1C 36739833 LLYLRTUMXXKQIH-UHFFFAOYSA-N 498.386 4.335 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3cccc(-c4cnco4)c3)ccc2Cl)C[C@H](C)O1 40152473 SFBSNMDJVJUQOF-GJZGRUSLSA-N 475.954 4.045 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cccc(Cl)c2Cl)CC(=O)N3)cc1 40400464 KDBLXFKJVUCNKR-LBPRGKRZSA-N 458.305 4.193 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(C)c4OC)cc3)CC2)cc1 57317197 WSNBRUJBQSBENA-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB O=C(NC[C@@H]1CCCN(Cc2ccccc2)C1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 58161579 AJDJEASCEUBGGS-JTHBVZDNSA-N 454.014 4.221 0 40 JIAB Cc1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)c(Br)c1 67255283 ZJQYXOHMAXPHLI-UHFFFAOYSA-N 489.391 4.008 0 40 JIAB COC(=O)c1cnn2c1NC(C)=C(C(=O)Nc1ccccc1OC)[C@@H]2c1ccc(Cl)cc1 72332728 QFIATLRXHMRPRD-FQEVSTJZSA-N 452.898 4.259 0 40 JIAB CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1Br)n2CCOC 100872394 DKURKHVXMBXPRD-XDOYNYLZSA-N 463.353 4.030 0 40 JIAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)c(OC)c1 101282285 SSUUEXPVBFFXIL-UHFFFAOYSA-N 488.931 4.419 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccco3)C2=O)cc1 101997256 HNJRRLPWIAKGJM-PCCBWWKXSA-N 466.877 4.161 0 40 JIAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 102270186 PKVQTBLWBOLMNX-VAMGGRTRSA-N 463.965 4.245 0 40 JIAB COC(=O)c1cc(OC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc(C(=O)OC)c1 105100326 XQJVFHKYKWFLNG-CFYSCFQDSA-N 465.340 4.289 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 138891973 GIKMHPIGBXZNMW-UHFFFAOYSA-N 468.550 4.279 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 223904217 XKPUOFOEQYDYLX-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB Cc1ccccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223912875 GAMNYCMQAGTKQO-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1C 223930776 MATCAIFFKGATQP-UIOOFZCWSA-N 491.661 4.160 0 40 JIAB COc1ccc(-c2cnc(CCC(=O)N3CCN(C/C=C/c4ccccc4)CC3)o2)c(OC)c1 224873242 PCQUBRDFBULOMK-RMKNXTFCSA-N 461.562 4.149 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 225017992 CDVLVXFCXYKYKO-UHFFFAOYSA-N 471.019 4.466 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1 225123840 IJRHATRFFNAEIG-LEYFIJQKSA-N 466.559 4.030 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C 225200451 TZZMNTKRDWOJGP-GOSISDBHSA-N 461.400 4.470 0 40 JIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)s1 225444892 QVLAIHHXLJNMPF-VQTJNVASSA-N 458.634 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)CC2)cc1 225496330 XNSYFYJUARWZBT-SFHVURJKSA-N 458.624 4.271 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1OC 225596238 VYYPVPVPNPNLFY-QFIPXVFZSA-N 466.965 4.114 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253500335 DHDICBDYNLDILM-AUSIDOKSSA-N 496.612 4.179 0 40 JIAB CC(C)c1ccccc1N(CC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260823650 ZBRRFJROUKJTAP-OAQYLSRUSA-N 499.677 4.052 0 40 JIAB CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408533937 RLMDCNWJBJXXRU-UHFFFAOYSA-N 466.603 4.438 0 40 JIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(C)cc3)c2)cc1 408588686 XSERFRNWYCCODU-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408614631 FQOLUHIIVFTJDX-LJQANCHMSA-N 477.586 4.052 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 408617027 CASDYHKETASQEN-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(Cl)c1 408625332 SAWUIDRZIFJKSC-UHFFFAOYSA-N 475.792 4.198 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3cccs3)cc2)CC1=O 408651219 NHUOPTURALYOTL-SFHVURJKSA-N 493.537 4.145 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@@H]2C1 408662886 MWSUGYMDEGFWNZ-ZPGKAZOCSA-N 480.948 4.224 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409124064 JYSNUEHNOAOMRC-NRFANRHFSA-N 451.596 4.464 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3c(C)cccc3C)n2CC)cc1 409170765 XBRZSUZVQUCVRS-IBGZPJMESA-N 495.649 4.292 0 40 JIAB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409174958 WRDQRIVKSXXDQI-LICLKQGHSA-N 492.313 4.100 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C1/NC(=O)N(Cc2ccccc2)C1=O 409196978 YSGZBDKSZVONIP-OVCLIPMQSA-N 466.129 4.313 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 409314399 GBELCMLYLQHYQZ-UHFFFAOYSA-N 485.993 4.314 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409341852 CCBQYTHDWGQOHR-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409358900 LZZKNAYCFXPIKK-YBFXNURJSA-N 487.375 4.079 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 409386202 LPZWQDKJUDZBPS-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB O=C1CN(C(=O)c2ccc(CNC(=O)c3ccc(CSc4ccc(Cl)cc4)cc3)cc2)CCN1 643200350 XPASFEGNWGEAQG-UHFFFAOYSA-N 494.016 4.134 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccnc(N)c3)CC2)C(=O)N1 643580547 ZJLASJFXSRZIOV-DEOSSOPVSA-N 492.664 4.613 0 40 JIAB CCc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H]([C@@H](C)CC)NC3=O)CC2)cc1 643581644 NINFSQNFHICUGL-DHLKQENFSA-N 471.686 4.069 0 40 JIAB O=C(CC1(N2Cc3ccccc3C2=O)CCOCC1)NCCn1ccc2ccc(Cl)cc21 1565524723 UIUNZBOZXIJGDZ-UHFFFAOYSA-N 451.954 4.006 0 40 JIAB CN(Cc1nnc2n1CCC[C@H]2C(F)(F)F)c1cc(C(F)(F)F)nc(-c2ccncc2)n1 1652231455 OMSVUBUEDZUFHZ-GFCCVEGCSA-N 457.382 4.225 0 40 JIAB CN1C(=O)C[C@H](NC(=O)NCC2(c3c(F)cccc3F)CCCC2)[C@H]1c1ccc(F)c(F)c1 1668230975 HZBYQZUFXADIDV-SIKLNZKXSA-N 463.475 4.326 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 659768 SQBRLARIHCUGDI-NRFANRHFSA-N 466.603 4.469 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc(-c3cccs3)n2)C2CCCC2)cc1 887197 UHZJAHRQHXZUEB-DEOSSOPVSA-N 492.649 4.281 0 40 JIAB Cc1nn(C)cc1CN(C)C(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1 920149 CZISTWUYSXKOMW-UHFFFAOYSA-N 493.511 4.074 0 40 JIAB COC(=O)[C@](NNc1cccc(Cl)c1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 2050385 VPQVLXBFRPYSMO-MRXNPFEDSA-N 470.662 4.425 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2373748 WAOPDGJPWSIKFP-QFIPXVFZSA-N 483.586 4.341 0 40 JIAB Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1 3315880 FDASZFPKBHJNJQ-UHFFFAOYSA-N 484.021 4.089 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(Cl)cc(Cl)cn23)sc2c1CCC2 3344194 GGHJXWGVKJAVJK-UHFFFAOYSA-N 471.391 4.494 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)c(OC)c1 3350944 SDQUEZOBDCTPQH-UHFFFAOYSA-N 461.543 4.193 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)ccc2C)cc1Cl 3424529 CCKFTROVKCPLLZ-AWEZNQCLSA-N 466.987 4.339 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1F)c1ccc(Cl)cc1 8810122 OGJZWUZBEGDSNR-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCc1ccccc1 8876408 DLSXBFKCAFBQHX-QHWMMSMNSA-N 493.673 4.315 0 40 JIAB biogenic COc1cccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 9094707 JLUAGAKCXJHMNE-LJQANCHMSA-N 464.301 4.049 0 40 JIAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2)cc1 9204097 ZWCANYXYFSKCAD-AREMUKBSSA-N 478.614 4.310 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O 9218007 CITWXJSVKFARSI-HHHXNRCGSA-N 456.546 4.236 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2C)cc1Br 9237767 FGHMUNDXQRHDMI-QZTJIDSGSA-N 474.384 4.064 0 40 JIAB O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9339007 ADISPIMSVMPGSE-UHFFFAOYSA-N 469.514 4.119 0 40 JIAB O=C(CCC(=O)N1CCN(COc2ccc(Cl)cc2)CC1)Nc1nnc(C2CCCCC2)s1 9357039 LYEHOPMHZDKQCC-UHFFFAOYSA-N 492.045 4.139 0 40 JIAB Cc1ccc2nc3c(cc(C(=O)Nc4ccc5c(c4)OCCO5)n3Cc3ccccc3)c(=O)n2c1 9510693 GJKDDZMYXAWFSB-UHFFFAOYSA-N 466.497 4.029 0 40 JIAB Cc1cc(C(=O)CCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(C)s1 9544461 NNTCEMWRJDUGQJ-UHFFFAOYSA-N 455.001 4.404 0 40 JIAB Cc1nc(SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c2c(C)c(C)sc2n1 9603933 DADAYZYNPMBLNO-UHFFFAOYSA-N 498.630 4.315 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615042 FDUFYXGYLHFMIZ-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)cc1 9638271 PDAXARYTBHPLMK-UHFFFAOYSA-N 486.597 4.142 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 9641793 DSCSCTWCIPVXIK-RLWLMLJZSA-N 490.947 4.468 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9666300 TUVSLSNCOBGLBR-HNNXBMFYSA-N 474.900 4.275 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 9713761 PZMHCZWADNNEEY-UHFFFAOYSA-N 470.558 4.187 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)ccc32)cc1 9752981 KHPJCPSZVRMCDU-AREMUKBSSA-N 491.544 4.061 0 40 JIAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)Cc4ccc(Cl)cc4)cc3n2)cc1 9906376 HREHFXYHIZEICP-UHFFFAOYSA-N 465.966 4.447 0 40 JIAB Cc1nc(-c2ccsc2)sc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 10219915 GYOCOXLUPHIJRF-UHFFFAOYSA-N 498.033 4.342 0 40 JIAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccccc1C(=O)NC1CCCC1 11493746 ZGWXQZPYSLALAF-UHFFFAOYSA-N 466.925 4.198 0 40 JIAB O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N1C(=O)Cc2ccccc21 11695891 WKIVVLKDUSEDTD-UHFFFAOYSA-N 489.578 4.118 0 40 JIAB CC1CCN(c2nnc(SCC(=O)N3c4ccccc4C[C@H]3C)n2Cc2ccco2)CC1 11779822 QDKASPVFVSHDJF-GOSISDBHSA-N 451.596 4.226 0 40 JIAB Cc1cc2c(cc1S(=O)(=O)Nc1ccc(Sc3ccccn3)c(Cl)c1)NC(=O)CO2 12446832 SMAGBMOOESQBMM-UHFFFAOYSA-N 461.952 4.326 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 12729571 IBVHBAQXPBJLGR-CQSZACIVSA-N 451.445 4.208 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N[C@H]1CCOc2ccccc21 12933017 WJKBEPKFEQFXTE-QFIPXVFZSA-N 453.542 4.212 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 13128731 KACWEVOMOIRFNF-UHFFFAOYSA-N 483.619 4.183 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3C[C@H]3CCCO3)CC2)c1C 13504396 OCOHDSNXEJGNGK-VWNXMTODSA-N 467.017 4.034 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2ccc(F)cc2)cc1 13669299 ZOXDSOMOMFSTND-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13681006 JWEWFENBJMZREX-OAHLLOKOSA-N 484.405 4.132 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4cccnc4)nn2c(=O)n3Cc2ccccc2F)CO1 13688038 ILESLSGQPBWQGT-UHFFFAOYSA-N 461.522 4.206 0 40 JIAB COC(=O)[C@H](CC(C)C)NC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12 13955575 VHKROGDTWLFSNS-DHLKQENFSA-N 461.562 4.116 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSc1nnc(-c2ccncc2)n1C 14169137 LUBTYXOHVAVYBK-UHFFFAOYSA-N 483.985 4.110 0 40 JIAB CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1 15859630 KJGBGCMHFJGNBA-QHCPKHFHSA-N 491.588 4.214 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)[C@@H]2c2ccccc2OC)cc1 16019827 RFJYLEROYBHWNG-CPJSRVTESA-N 470.529 4.125 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 16750731 BUKSMUQBGCWAHC-XMMPIXPASA-N 464.562 4.396 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1OC 16960745 XYWIWVNCQJJKNX-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 18179665 TUNZUIDDKABGKM-SDHSZQHLSA-N 458.514 4.372 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCc4ccc(OC)cc4OC)CC3)C2=O)cc1 18220123 AIQOXLPHNJHLNE-VWLOTQADSA-N 480.605 4.469 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Br)cc2)cc1 19898788 GWMJGMMZTDDBGR-OAQYLSRUSA-N 494.345 4.454 0 40 JIAB CCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1cccc(NC(C)=O)c1 19929495 BFQYXZLFIAKURN-UHFFFAOYSA-N 480.550 4.283 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 20458592 LUKWAGPPLOHTBF-DEOSSOPVSA-N 450.560 4.328 0 40 JIAB COc1cccc(CNC(=O)Cn2nc3c4cc(F)ccc4n(Cc4cccc(C)c4)cc-3c2=O)c1 20937158 CQUZCZNPWJBEMH-UHFFFAOYSA-N 484.531 4.124 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)NC1CCCCC1 21324942 VTCPHFHYRNJJRF-UHFFFAOYSA-N 478.637 4.248 0 40 JIAB C[C@@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccc2ccccc2c1 21368215 SRSZMSBOHZTGHZ-MRXNPFEDSA-N 455.543 4.232 0 40 JIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cc(C)ccc2NC(C)=O)c(O)n1 21882691 IAJHOLNLWIWOEE-UHFFFAOYSA-N 465.579 4.367 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc2c(c1)OCO2 22350862 DUJJGDXLZYBZMY-UHFFFAOYSA-N 492.475 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)NCc4ccccc4)ccc32)cc1 22505485 CUZOWUQOGQSSDM-UHFFFAOYSA-N 451.548 4.158 0 40 JIAB COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)NCc3ccccc3Cl)c21 23137882 QXFIZIRDPXQCEM-UHFFFAOYSA-N 453.955 4.194 0 40 JIAB CCC[C@H](NC(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1 23562845 ZVUNXELOIKHKSY-KDOFPFPSSA-N 479.606 4.243 0 40 JIAB NC(=O)c1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 23989419 MJOVLBXOGQMRBI-UHFFFAOYSA-N 452.561 4.143 0 40 JIAB COc1cc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc(OC)c1OC 24334783 BIGONVIGYGNYHL-OAQYLSRUSA-N 499.516 4.183 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)[C@H]1CCc2ccccc21 24977093 SRUVAARHALQAJY-QHCPKHFHSA-N 476.042 4.463 0 40 JIAB Cc1nn(C)c(C)c1CCC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 25803897 JSVMCVWGTZTDQR-UHFFFAOYSA-N 466.607 4.118 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1-c1ccccc1)OCO2 26094094 FZENUIYPNUYFFP-UHFFFAOYSA-N 479.539 4.109 0 40 JIAB COc1cc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)ccc1OCCC(C)C 27022133 OPRJNONZXCAUOC-ZZMFGPCGSA-N 453.589 4.364 0 40 JIAB COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32094442 KNNOOSHJMQUDIV-AREMUKBSSA-N 484.556 4.377 0 40 JIAB Cn1cc([C@H](C(=O)O)N2CCC(c3noc4cc(F)ccc34)CC2)c2cc(C(=O)O)ccc21 36365012 IYOHWIYXBFGWLC-JOCHJYFZSA-N 451.454 4.162 0 40 JIAB CC[C@@H](NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 36758698 SMHWWVLHDQNFLY-SRVWHDFXSA-N 464.404 4.153 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2sc(-c3cccs3)nc2C)c1 39982403 WQXDDVVUYYDRES-UHFFFAOYSA-N 493.632 4.006 0 40 JIAB CC(=O)Nc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1 40062665 YCLAWNHOZTYUGG-UHFFFAOYSA-N 460.563 4.062 0 40 JIAB CC(C)(C)OC(=O)NCc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 40070928 NLGWJZMWZMOEST-UHFFFAOYSA-N 491.510 4.328 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3C)n2)c1 41104900 ZSZFMHRJHMWUNE-IBGZPJMESA-N 490.585 4.336 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 57315404 STOWHOHBWAPPIA-UHFFFAOYSA-N 499.644 4.024 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(O)c(OC)c5)c(=O)n42)c2ccccc2CC3)cc1 58864969 ZIKBLDYAJMYPFS-ZGOFBEGVSA-N 496.588 4.042 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)[C@H]1C[C@H]2CC[C@H]1C2 103361175 LVPNRRGUINZNSJ-FIKGOQFSSA-N 474.554 4.014 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 222659147 OTWPIYFPVOFRNG-CQSZACIVSA-N 470.356 4.270 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1OC 223131570 MHMARKHDTWSOJF-XMMPIXPASA-N 460.574 4.159 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223178871 ZDOROUCFZZNOJJ-QGZVFWFLSA-N 462.974 4.070 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223509788 ACNQJQPAKFHEMG-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223730468 CWQVXFYBVPZDDL-HXUWFJFHSA-N 493.069 4.375 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1Br 224543947 IXGLQKQRFRSGCN-OAQYLSRUSA-N 491.426 4.342 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1 225517899 LXBYWNIBCSJBJT-LOSJGSFVSA-N 453.571 4.484 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1OC 225596210 VYYPVPVPNPNLFY-JOCHJYFZSA-N 466.965 4.114 0 40 JIAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)ccc1Br 225692692 GHDQRQWKLLWGAY-SFHVURJKSA-N 461.400 4.121 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 225727207 QCASFHFATINYKS-INIZCTEOSA-N 465.363 4.157 0 40 JIAB COc1ccc([C@H](C)NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225983138 PHZXXVCWLAYTGR-IBGZPJMESA-N 452.576 4.249 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)C2CCCCC2)cc1OC 226013132 RNEJMGUWAITXFF-UHFFFAOYSA-N 489.619 4.276 0 40 JIAB O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 245241192 YSDCQNVXTAGNPT-HRCADAONSA-N 498.347 4.226 0 40 JIAB COc1ccccc1C(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257296453 RCXHVIROOBONHO-HXSVVPKXSA-N 465.546 4.464 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](c1ccccc1)c1cccc(C)c1 260767937 QYHLJTSYLDLOLY-JWQCQUIFSA-N 466.603 4.454 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc4ccccc4c3)Oc3ccccc32)cc1 260830664 GOELBUHVCHCYOW-AREMUKBSSA-N 488.565 4.121 0 40 JIAB CCOCCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C)cc1 408545828 ALDKGAVTWFHNJP-UHFFFAOYSA-N 459.395 4.040 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)c1 408593269 PVPRMMBNSWTPMH-LJQANCHMSA-N 468.575 4.012 0 40 JIAB CCn1c(S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)O)nnc1-c1ccc(Cl)cc1 408632728 JZIXPYAVJJVXHC-LGMDPLHJSA-N 460.943 4.266 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408647634 JNXQLIDBVDTWJD-CVWFHCBDSA-N 480.948 4.174 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408648420 XZOTXUITZMTUIE-LLVKDONJSA-N 471.724 4.190 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 408679519 NGHHZOHTGMDVCR-UHFFFAOYSA-N 473.035 4.383 0 40 JIAB CCOC(=O)N1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 408703787 HCOGKIKCRGMUCS-QHCPKHFHSA-N 488.009 4.029 0 40 JIAB CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)C1 408975610 BFQDBDLHQHHRNA-OAQYLSRUSA-N 494.599 4.474 0 40 JIAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 409158599 YMOXLCXWQVRAIT-QGMBQPNBSA-N 460.895 4.142 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3OCC)n2CC)cc1 409355146 JFZHMXHUWFCNMH-UHFFFAOYSA-N 498.605 4.492 0 40 JIAB O=C(Nc1cccc(-c2nn[nH]n2)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 523165709 WCUOYAKPKZQGSJ-IGKWTDBASA-N 466.545 4.432 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C[C@H](c1cccc3ccccc13)n1cccc1)[C@@H](C(N)=O)C2 1565519077 NEQDRRWRDDBTKO-JWQCQUIFSA-N 483.568 4.077 0 40 JIAB biogenic Cc1ccccc1Nc1nc(N)nc(CN[C@H](C)c2ccc(NC(=O)c3ccncc3)cc2)n1 1653096843 SRCJVIVAAIKACN-QGZVFWFLSA-N 454.538 4.004 0 40 JIAB FC(F)(F)c1ncnc(NNc2ncnc(C(F)(F)F)c2Br)c1Br 2049251950 ZPTKLPZUBAHOSE-UHFFFAOYSA-N 481.980 4.268 0 40 JIAB COc1ccc(CCn2c(SCC(=O)N[C@H]3CCCC[C@@H]3C)nc3ccccc3c2=O)cc1OC 908368 GQHVHKDLVHNXGB-RXVVDRJESA-N 495.645 4.443 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 993294 QDVQJGVHDBYLOV-HNNXBMFYSA-N 478.328 4.338 0 40 JIAB FC(F)(F)C1(C(F)(F)F)N=C(c2ccc(Cl)cc2Cl)OC(N2CCOCC2)=N1 1808128 IHCOVCQIAPTBSP-UHFFFAOYSA-N 450.166 4.279 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2cc(C)cc3oc(=O)c(C)c(C)c23)cc1 2092579 DTBMEQQJDRPIRB-HXUWFJFHSA-N 471.575 4.325 0 40 JIAB biogenic CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)c12 2112965 GEDJNXCDCHZLBD-LJQANCHMSA-N 471.937 4.288 0 40 JIAB biogenic CCCOc1ccc(Cc2nn3c(=O)/c(=C/c4cccc(Oc5ccccc5)c4)sc3nc2=O)cc1 2447259 ADKKJDVKSLUGCG-BWAHOGKJSA-N 497.576 4.231 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 2653399 LQKHQBSBFAUYKN-GFCCVEGCSA-N 451.306 4.068 0 40 JIAB Nn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O 2661646 HKLIITOCVGNPNT-IBGZPJMESA-N 462.600 4.125 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1C 3224385 NBSRZQNQCLMPPM-UHFFFAOYSA-N 473.554 4.140 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCCCC3)nc2c1 3228414 HINVGNSIHPCBBI-UHFFFAOYSA-N 475.592 4.178 0 40 JIAB O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 6132151 OWQOFKJVLKSHBA-UHFFFAOYSA-N 452.580 4.190 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 6193223 QNWQQELIEYTUCT-UHFFFAOYSA-N 450.652 4.445 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)nc1C 8590331 DOXFCGQVQYHNBX-IBGZPJMESA-N 476.510 4.411 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2Cc2ccco2)c1 8901160 CAKDYEPHPMPADW-UHFFFAOYSA-N 473.602 4.336 0 40 JIAB Cc1sc2nc(-c3cccc(NC(=O)CN(C)Cc4ccc5c(c4)OCO5)c3)[nH]c(=O)c2c1C 8985376 PCGPCDRJHDNKFX-UHFFFAOYSA-N 476.558 4.068 0 40 JIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9058667 DBUXXLWNDUYMCQ-CZZAQMAHSA-N 455.551 4.230 0 40 JIAB biogenic O=C(C[C@]12CSc3[nH]c(=O)sc3[C@H]1c1ccccc1OC2=O)Nc1ccc(Cl)cc1 9244791 NLLAZCITVFNIEJ-IERDGZPVSA-N 458.948 4.262 0 40 JIAB COC(=O)c1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 9266536 JJFTVSFXBGTUGH-DOEIMJQGSA-N 471.941 4.197 0 40 JIAB CC(=O)c1cccc(N2C(SCc3cccc4ccccc34)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 9305462 NENVZDWEKDPFCR-GOTSBHOMSA-N 450.585 4.317 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1)c1ccccc1 9335852 HIMOKLQDMLTNGR-HXUWFJFHSA-N 474.586 4.184 0 40 JIAB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nc(SC)nn21 9409668 SFWOVCHLMPBASV-FQEVSTJZSA-N 451.552 4.335 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 9416309 KHTRRLHWLUWLBZ-XZOQPEGZSA-N 490.629 4.307 0 40 JIAB C[C@H](c1nnc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(F)cc1)N1CCCCC1 9469367 LQIAAHWEXATSGZ-OAHLLOKOSA-N 470.599 4.315 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9469510 CPRHOSZSFNQTEY-UHFFFAOYSA-N 459.531 4.259 0 40 JIAB CCOc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N(CC)CC)ccc3Cl)[nH]c2c1 9661881 DJFVZEGSWJBRHN-UHFFFAOYSA-N 497.042 4.376 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(Cl)c(OC)c(OC)c1)n2Cc1ccccc1OC 9661903 GUZMNCGYUAXWFN-UHFFFAOYSA-N 498.967 4.081 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccc2Cl)CC1 9672336 PVATVMMLAXDGLO-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9713693 FEVRNJFDWJIECX-APWZRJJASA-N 450.564 4.450 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)cc1 9715578 RPXXCWIXEDKDHH-DEOSSOPVSA-N 451.592 4.137 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3C)nc3ncccc3c2=O)cc1 9830363 UEZDLENMVVBLMP-UHFFFAOYSA-N 460.559 4.196 0 40 JIAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(O)n1)C(=O)Nc1cc(Cl)ccc1C 9908956 JUZPWHVKFPTUKL-QGZVFWFLSA-N 477.995 4.486 0 40 JIAB CCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)cc1OC 9934734 OCXRYVHZGWEFMG-JOCHJYFZSA-N 499.955 4.284 0 40 JIAB CCOc1cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc(OCC)c1OCC 10041554 PXVJDKOFOGRDCX-UHFFFAOYSA-N 486.550 4.109 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 10110899 OOSDGKBOTVJWEX-UHFFFAOYSA-N 496.629 4.428 0 40 JIAB CCCCN(C(=O)CSc1nc2ccccc2n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 10398357 GOCLWTFGKPKKHK-LJQANCHMSA-N 463.669 4.449 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cccc(Cl)c2C)cc1 10540506 WSPXJEKGEOCHCD-UHFFFAOYSA-N 492.085 4.390 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(Cl)nc2)nc1C 10805597 CXVYDJDZYVQHGW-UHFFFAOYSA-N 473.938 4.067 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2cccc(Cl)c2Cl)c1 11029641 XPHBHANFVWBGIC-UHFFFAOYSA-N 473.378 4.128 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(-c3ccco3)on2)cc1 11236883 HHGSNVPEDDMZNW-UHFFFAOYSA-N 468.487 4.491 0 40 JIAB COc1ccc(Cn2nnnc2SCC(=O)N(C)C(c2ccccc2)c2ccccc2)cc1 11622196 RVWUSFCSKXVZQQ-UHFFFAOYSA-N 459.575 4.070 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)/C=C/c1cc2cccc(OC)c2o1 12256372 NUGYEJGSSODUAG-OUKQBFOZSA-N 464.518 4.184 0 40 JIAB CSc1ccc(Cl)c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)c1 12371880 LVPMBBYJQQNHBT-UHFFFAOYSA-N 475.401 4.224 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N[C@@H](c2ccccc2OC)c2nccn2C)nc1 12547167 HJJQFTZOCPGCCQ-DEOSSOPVSA-N 477.590 4.240 0 40 JIAB COc1ccc([C@@H](NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)c2nccn2C)cc1 12582229 MOFIKKWTNMKJCS-XMMPIXPASA-N 476.533 4.141 0 40 JIAB O=c1cc(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)nc2sccn12 12782183 JXWZWKRXPIDXFV-INIZCTEOSA-N 459.984 4.139 0 40 JIAB C[C@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(C(F)(F)F)c1 12785999 VLHQJYUFGLVVKX-YUNKPMOVSA-N 450.438 4.205 0 40 JIAB C[C@H](NC(=O)CSc1nccn1-c1ccc(Br)cc1)c1ccc(-n2cncn2)cc1 12798585 RNAWYUDRIKTWBS-HNNXBMFYSA-N 483.395 4.185 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1 12821069 CDNVXJADXWJQPF-UHFFFAOYSA-N 465.859 4.408 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1 12851633 UDWNZOLJVFKYNL-UHFFFAOYSA-N 486.977 4.209 0 40 JIAB Cc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)oc2ccc(F)cc12 12975095 HNHWIOSDOKFAGD-UHFFFAOYSA-N 463.431 4.296 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13024158 UEHBRKYRTIDGCY-XMMPIXPASA-N 465.573 4.388 0 40 JIAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500144 RDPUMDNEYJVAKA-UPVQGACJSA-N 464.614 4.288 0 40 JIAB CC(C)[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13500466 ZACDRVPRQIFEMV-XMMPIXPASA-N 490.564 4.351 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506405 NJGQCAPSHFOWHV-QHCPKHFHSA-N 483.565 4.433 0 40 JIAB O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1 13579001 YYCRUXPJEFBLHB-SLFFLAALSA-N 484.961 4.370 0 40 JIAB COc1ccc(-c2nc3c(s2)CN(C(=O)/C=C/c2ccc4c(c2)OCO4)CC3)cc1OC 13609741 PJIPRBGLZPDTAG-XBXARRHUSA-N 450.516 4.154 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)CC1 13670403 AUPWXMLAXIIMLE-MHZLTWQESA-N 465.663 4.355 0 40 JIAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 15391527 HRYDQIDYDLZBJN-UHFFFAOYSA-N 455.330 4.124 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2cc(Br)ccc2OC)cc1OCC 16083744 JNWQVVXUCABEJJ-CYBMUJFWSA-N 458.374 4.295 0 40 JIAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(I)c1 16399204 PVLNFWVGFUVQRO-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)NCc1nc2ccccc2[nH]1 16694550 HLOVNGGSWCVDLN-UHFFFAOYSA-N 472.929 4.015 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1 16944956 GVHRXTFCUCLTEX-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB Cc1cc(NC(=O)c2ccc(Br)o2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1 17011814 QTQFVOVFMVJTFE-UHFFFAOYSA-N 482.273 4.057 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1 19221865 GYWCSGMEBLADQG-VWLOTQADSA-N 485.636 4.106 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 19855942 WLSFHGSSSKQKJW-LJQANCHMSA-N 498.601 4.175 0 40 JIAB CCSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 20049210 JIPAXDQPOKYABQ-OAQYLSRUSA-N 454.573 4.394 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1 20459362 QWUDQQOIRMMNSY-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 20461375 NURGUGKQQZHUPU-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)SCc3ccccc3)cc2)n1 20486530 GBTIVGJLKZHHIG-QGZVFWFLSA-N 456.593 4.155 0 40 JIAB Cc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1C 21810364 KCWVHMWGIJUSRW-UHFFFAOYSA-N 452.555 4.227 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22305823 SYFZHSAISALMKS-XMMPIXPASA-N 468.575 4.167 0 40 JIAB CCc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc4ncsc4c3)nc12 22998235 DSWRQGDEJVQQLI-UHFFFAOYSA-N 452.605 4.447 0 40 JIAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1ccc(I)cc1 25389562 IGRLBJYZEFLANB-UHFFFAOYSA-N 467.278 4.424 0 40 JIAB Cc1ccc(-c2nc(CC(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cs2)cc1 25609130 CCMQRQJPWZZSJE-UHFFFAOYSA-N 465.604 4.117 0 40 JIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2 27793856 DIJLEQHRWYKDAI-GOSISDBHSA-N 453.539 4.497 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2)cc1 29882449 NRCWITREFPIFOO-FYYLOGMGSA-N 454.617 4.363 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(C(C)C)cc2)CC1 32126374 RYJHOCIJMJVJLV-UHFFFAOYSA-N 452.624 4.241 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4cc(F)cc(F)c4)cc3)n2)cc1 32578875 LIEUHWCTHBUZPE-UHFFFAOYSA-N 451.429 4.386 0 40 JIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1)c1ccccc1C 32753783 PFGMLTVWIKDJMA-IAGOWNOFSA-N 450.988 4.113 0 40 JIAB O=C(Nc1ccncc1)C1CCN(Cn2nc(-c3ccco3)n(Cc3ccccc3)c2=S)CC1 32913344 JIQUDZQQFWPETM-UHFFFAOYSA-N 474.590 4.426 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)c1 33272050 YIQURJGQFFBTJH-UHFFFAOYSA-N 470.934 4.493 0 40 JIAB CCCCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)C(=O)N=C2O)cc1OC 34715446 LCHQOABWRDFYKS-AQTBWJFISA-N 452.463 4.167 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CCCN2[C@@]12C(=O)Nc1ccc(F)cc12 35165670 WBXVAXJMDKXTKO-HAUPEQAHSA-N 470.500 4.463 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)Cc2ccccc2)c1 35253038 MMGCKODZWGDRSX-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1ccc(Cl)cc1)Cc1ccco1 35673223 WNBBJUKPYFYYFU-UHFFFAOYSA-N 457.935 4.276 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 36755328 KEMPQGDIJDOCST-MPVNVQJUSA-N 479.665 4.156 0 40 JIAB COc1ccc(CCn2ccc3nc4ncnn4c(-c4cccc(Cl)c4)c3c2=O)cc1OC 40397991 GWHRKCKLEYZFGC-UHFFFAOYSA-N 461.909 4.020 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1 40717621 MNXYZMWCCGKWHL-UHFFFAOYSA-N 491.373 4.238 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 44803743 WRJMIOPEDFNTAY-FQEVSTJZSA-N 477.584 4.123 0 40 JIAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 44900270 RLJDJSUSIAHNKQ-IBGZPJMESA-N 482.602 4.339 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974668 BFJPTEKTGGVKNP-UHFFFAOYSA-N 491.972 4.416 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)ccc1F 57494428 RWWSNSJSMFIUOJ-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB Cc1cc2nc(SCC(=O)NCCc3ccc(Cl)cc3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237457 DJTZXDWZOHTUCR-UHFFFAOYSA-N 470.957 4.266 0 40 JIAB COC(=O)c1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(OC)cc5)coc4c32)cc1 85879794 DRGAGIFQHMGHEJ-GOSISDBHSA-N 472.449 4.402 0 40 JIAB biogenic COc1ccccc1C(=O)N[C@H](CCSC)C(=O)Nc1nc(-c2cccc(F)c2)cs1 105129057 HKACRQZLLJQABD-QGZVFWFLSA-N 459.568 4.448 0 40 JIAB Cc1c(CCC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc3oc4c(c3cc12)CCCC4 208172338 KLZYCJKBUPVEKO-RBUKOAKNSA-N 498.579 4.467 0 40 JIAB CCSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 222597230 HDNMINHQUZUTIX-UHFFFAOYSA-N 469.441 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2C)cc1 222689736 GXSGGCMWMMXHJG-GOSISDBHSA-N 466.559 4.366 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl 223032716 MPFSSEQTMQMDSR-CYBMUJFWSA-N 455.755 4.338 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C 223201737 GYAKQIWIFNOWBY-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 223598551 CDLHNUGQZPDFOL-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(C)(=O)=O)c1 223657433 MSVRGKKHCOVMSG-UHFFFAOYSA-N 454.504 4.008 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cccc(C(F)(F)F)c1 223662557 GMRMZAIIFQXIQJ-UHFFFAOYSA-N 463.481 4.096 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 224068108 WPDXXEQMCBLYGD-OAQYLSRUSA-N 482.602 4.445 0 40 JIAB CC[C@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224356712 YYKLXWLQEVBFBB-LJQANCHMSA-N 453.004 4.031 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1 224697550 KHTBZIBGDWOZQH-QGZVFWFLSA-N 461.400 4.332 0 40 JIAB Cc1cc(C)c(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 224825066 VEBQBQYOLBTTQX-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 225067657 XNBPIFXPBDJHFK-UHFFFAOYSA-N 484.669 4.112 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 225219587 MGSBCPWLXAWRJC-SBUREZEXSA-N 474.623 4.110 0 40 JIAB O=C(COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cc1)N1CCCCC1 225579398 JFYMPOOHGWLPLJ-UHFFFAOYSA-N 456.970 4.418 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1 225660975 DYPORSGSKSOWAU-RPWUZVMVSA-N 463.607 4.474 0 40 JIAB S=C(NC[C@H]1CCCO1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225909036 FXYDXXYOBSBFTG-OAQYLSRUSA-N 461.591 4.297 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c(C)c3)CC2=O)c1 226402677 ASEBZKKFJKZQKM-CARROKOZSA-N 486.568 4.272 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@H](Cc3ccc4[nH]ncc4c3)CC2)c1 257260726 LEBBQKANQGAPIZ-FQEVSTJZSA-N 460.578 4.049 0 40 JIAB CCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1 257274979 NNMHWUZUWKKLRH-ZEZDXWPOSA-N 474.649 4.052 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)c1cn3cccc(C)c3n1)[C@H]2Cc1ccccc1 257333639 YCKGCQSDIUVLFF-GSQWIWPUSA-N 456.590 4.258 0 40 JIAB O=C(NCc1ccccc1)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 260822889 BTIPBAICGAPUFA-RPLLCQBOSA-N 469.585 4.009 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)CC1 408545695 MMCOTHROZNCPLU-UHFFFAOYSA-N 493.629 4.384 0 40 JIAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O 408599506 IBUVQYCUQLKXHY-AWQFTUOYSA-N 454.504 4.125 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1C(F)(F)F 408653300 FDAHYNRRQAKESH-VUEDXXQZSA-N 486.446 4.036 0 40 JIAB O=C(COC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1)c1ccc(-c2ccccc2)cc1 408736692 FNNHJIPRAXJKGW-QHCPKHFHSA-N 457.482 4.407 0 40 JIAB CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)N(C)C1=S 409040792 YQKVPPVTXWLLFH-BOPFTXTBSA-N 461.381 4.456 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409056771 NUOBSQMHXMRUGE-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB O=C1N/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1Cc1ccccc1F 409095056 GMPSJVKOWBOBLZ-XDHOZWIPSA-N 487.272 4.314 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643561792 AKLZRGZXHCLFCL-GGAORHGYSA-N 474.598 4.381 0 40 JIAB O=C(NCCc1nccs1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583854 MCGVEKMYCLZESE-UHFFFAOYSA-N 477.634 4.211 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1OC 640012 OYCQSJDDJNRNGS-UHFFFAOYSA-N 492.956 4.008 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc2c1 908455 HLLZXCJMCMTUHP-RUZDIDTESA-N 466.520 4.163 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2CC)s1 916154 IFGSFUMFTYZAFC-UHFFFAOYSA-N 454.581 4.175 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1 926459 NZEXSEVBKBWEHB-UHFFFAOYSA-N 460.582 4.097 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 972112 QVBYTEWXDCUASL-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F 2272103 MBDUISGPCXSUOV-KRWDZBQOSA-N 450.335 4.249 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1Cl 2395829 VEDRHNHCVBPYHM-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1 2618627 LDUCAJPYIYBXFS-UHFFFAOYSA-N 459.527 4.213 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 2970049 ZKPUCUFSOXXVRK-UHFFFAOYSA-N 489.553 4.303 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)n2-c2ccc(OC)cc2)cc1 3290409 LSYPHDXNQLRICZ-UHFFFAOYSA-N 452.580 4.493 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 3410785 WANONXZBBKMODU-UHFFFAOYSA-N 470.558 4.185 0 40 JIAB COc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3ccccc3c2=O)cc1OC 3478132 XHMZKXXWUWLVGY-UHFFFAOYSA-N 461.543 4.158 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCc1nnc(-c2cccs2)o1 3536297 IKFYOBVCZHBIEU-UHFFFAOYSA-N 489.509 4.350 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(OC)c(O)c5)c(=O)n42)c2ccccc2CC3)c1 3770320 GVVZZAXLINPLTH-MFCBUNOESA-N 496.588 4.042 0 40 JIAB CC(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 4122674 XCHICCKPNUXKAR-UHFFFAOYSA-N 478.874 4.195 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12 6443750 DDQQCGKJGXBSRX-IGKIAQTJSA-N 498.631 4.046 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N(C)Cc3ccc(C)o3)n2Cc2ccco2)c1 8704039 VHUSZZFHORQAQX-UHFFFAOYSA-N 452.536 4.247 0 40 JIAB COc1cc2c(c3oc(=O)c(CCC(=O)N(C)CCc4ccccn4)c(C)c13)CCC(C)(C)O2 8765532 YXZSRMZQBJGBSL-UHFFFAOYSA-N 464.562 4.242 0 40 JIAB biogenic COc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)c3cccc(OC)n3)[C@H]2c2ccccc2OC)cc1 8780533 CNMACWVMEDCZRP-QFQXNSOFSA-N 475.545 4.255 0 40 JIAB O=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 8828014 TUAOBQYHUONLPV-CVEARBPZSA-N 475.286 4.080 0 40 JIAB CC(C)(C)NC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1 9119909 JVNYLKXOQJUWSL-UHFFFAOYSA-N 478.496 4.121 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(Br)cc1 9124765 HEUBTQMLLPYGTO-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB Cc1ccc(SCCNC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1 9124806 PGKXASPOYJLIIV-UHFFFAOYSA-N 453.564 4.481 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21 9171854 SMSHIGACJXNTHX-UHFFFAOYSA-N 467.385 4.412 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)CSc3nc4cc(S(N)(=O)=O)ccc4n3C)cc2)cc1 9224074 PVONMJCKGRLVNS-UHFFFAOYSA-N 482.587 4.052 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(COc4ccccc4Cl)n3C3CC3)ccc2N1 9245090 LDGCINQNYDZDBO-UHFFFAOYSA-N 454.939 4.315 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCC3=CCCCC3)c(C)c2)cc1 9356503 GXIBHPYRFBCEHB-UHFFFAOYSA-N 458.580 4.190 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)CSC3)cc1 9363790 LMJLDEJZZWDXFC-UHFFFAOYSA-N 477.327 4.485 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1OC 9415155 VMAHHTMJLQSWNT-UHFFFAOYSA-N 463.408 4.456 0 40 JIAB Cc1sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C 9496735 ACIMYLGXZIWPQL-MRXNPFEDSA-N 471.583 4.470 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc23)cc1 9519543 FYCIDKAYTVCASA-QZTJIDSGSA-N 479.602 4.211 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(-c3cc(Cl)ccc3Cl)n2N)c1 9587219 AJBWZXICUMBDCW-NSHDSACASA-N 450.351 4.288 0 40 JIAB Cc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 9613973 QRJOPSTUISNZHU-KRWDZBQOSA-N 455.536 4.138 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cc1 9672384 XXENSZMQVNSGRB-HSZRJFAPSA-N 483.590 4.046 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9729325 QYCASKVEWIDXBP-OAQYLSRUSA-N 476.602 4.431 0 40 JIAB O=c1[nH]c2ccccc2n1CCCSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881702 ZFLDGQWQAVINPB-UHFFFAOYSA-N 466.586 4.218 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(COc4ccc(C(C)(C)C)cc4)n3N)n2)c(OC)c1 9961296 RPPALQLULBJTHU-UHFFFAOYSA-N 496.593 4.228 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(OC)cc2)c2sccc23)cc1 9969993 ZYGLVRYLDPRWCR-UHFFFAOYSA-N 465.560 4.486 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)C1 10090308 PHQIZJSHLHWMOW-SVMVAKDDSA-N 464.591 4.376 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)c1cccc(Cl)c1Cl 10335793 ZAHCWOAWXLTDAI-UHFFFAOYSA-N 492.384 4.311 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1cc2ccccc2cc1O 10660334 IQHRNSLLRKHXEJ-UHFFFAOYSA-N 463.408 4.385 0 40 JIAB O=C(Nc1cc(-c2ccco2)nn1-c1nc(O)cc(-c2ccccc2)n1)c1cc(C2CC2)on1 12009485 VMPAQBOEPGCGSZ-UHFFFAOYSA-N 454.446 4.413 0 40 JIAB COc1ccccc1N1CCN(CC(=O)N2CCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)CC1 12462604 GMBVFZFURTVBMD-VWLOTQADSA-N 458.606 4.000 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 12641438 BIDJKNZXXBBYAJ-HXUWFJFHSA-N 452.532 4.189 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccc(Cl)cc1)c1cnccn1 12816397 VCKYGLAEIXXXTD-UHFFFAOYSA-N 472.954 4.349 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2)cc1OC 12822204 ORMJANFVVSHDKF-SFHVURJKSA-N 482.602 4.135 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc4scc(-c5ccc(Cl)cc5)n34)cc2N1 12878832 UPVQTQPZSDPAAY-UHFFFAOYSA-N 456.936 4.417 0 40 JIAB S=c1[nH]c(-c2ccc(Br)cc2)nn1CN1CCC(c2nnc3ccccn23)CC1 12880969 FJLKFTWTEYABHL-UHFFFAOYSA-N 470.400 4.250 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)ccc2Cl)C[C@@H](C)O1 12931224 TTXFLWRHVDCRPV-BIENJYKASA-N 499.029 4.244 0 40 JIAB CS(=O)(=O)c1cc(C(=O)OCC(=O)N(CCc2ccccc2)Cc2ccccc2)ccc1Cl 12954037 SFUXWAWIXGAMAM-UHFFFAOYSA-N 485.989 4.172 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4ccccc4c3)CC2)c1 13023717 IQOKHNHRAVSKDN-UHFFFAOYSA-N 464.587 4.102 0 40 JIAB COc1ccc2c(C)cc3nnc(SCC(=O)N4CCC[C@@H]4c4ccc5c(c4)OCCO5)n3c2c1 13063272 IUAQAFLNZUZPRW-HXUWFJFHSA-N 490.585 4.427 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1nc(-c2ccc(F)cc2)cs1 13116205 YHJVUNOFRKACQV-UHFFFAOYSA-N 456.480 4.459 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2nc(-c3ccsc3)no2)ccc1C 13127957 FGRKJPICKYZLKG-UHFFFAOYSA-N 498.586 4.487 0 40 JIAB Cc1ccc(Nc2nc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cs2)cc1 13135252 QFJCXOUPTYNYKG-LFIBNONCSA-N 454.621 4.313 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 13141954 WSFMGVTXDWFOEX-CALCHBBNSA-N 491.009 4.038 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2cc(CC)ccc2[nH]c1=O 13499259 JCNKBDXWCQPVME-HSZRJFAPSA-N 480.638 4.329 0 40 JIAB Nc1cccc(S[C@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)c1 13576098 KPCOLICNUAAUIS-AWEZNQCLSA-N 456.159 4.218 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C 13579010 UHXGWGDLZPTNPY-FSSWDIPSSA-N 478.570 4.333 0 40 JIAB COC(=O)[C@H](CC(=O)c1ccc(Br)cc1)c1cc(=O)oc2c(C)c(OC)ccc12 13727221 NGSHGQCDPYAVEC-QGZVFWFLSA-N 459.292 4.402 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)cc1 14021832 LBBYTZMRKSAHCA-INIZCTEOSA-N 459.593 4.063 0 40 JIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cc12 14810326 GEAATDMNEXALPE-UHFFFAOYSA-N 466.998 4.448 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(I)cc2)c(-n2nc3ccccc3n2)c1 15304522 RVOBGFHIDWIGIA-UHFFFAOYSA-N 484.297 4.351 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)Cc2coc3cc4c(cc23)CCC4)cc1 15740517 FZTYFNRTGXLXRF-KRWDZBQOSA-N 454.592 4.372 0 40 JIAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1 16031285 WHDUCNLAEBSWIC-ILBGXUMGSA-N 465.509 4.433 0 40 JIAB biogenic Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1 16737150 ZDLDDAMWBITPMX-STZFKDTASA-N 451.511 4.120 0 40 JIAB O=C(CCc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)Nc1nc2ccccc2s1 16848436 ABRWFBRVZYNKPP-UHFFFAOYSA-N 462.553 4.264 0 40 JIAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)Nc3cccc(Cl)c3)n2)cc1OC 16959849 ILWYHCRUCAZXMI-UHFFFAOYSA-N 474.970 4.359 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3cccs3)c2=O)=N1 17135933 NFAMBFNXQSPLGM-WVWKGNOCSA-N 475.595 4.145 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)Nc3cccc4nsnc34)c2Cl)cc1 19077637 MZAWHZKMZVAPAN-UHFFFAOYSA-N 455.927 4.002 0 40 JIAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 20495810 ABSDTQZOIKZTCH-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB O=C([C@H]1CCS(=O)(=O)C1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 21589730 AXJIUXNXYAGNNL-JSGCOSHPSA-N 475.419 4.064 0 40 JIAB Cc1cc(-c2cc(C(=O)Nc3ccc(N4CCOCC4)nc3)c3cnn(C(C)C)c3n2)c(C)o1 21589988 IZPJKUMXKMAXMX-UHFFFAOYSA-N 460.538 4.373 0 40 JIAB CCc1ccccc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942657 YYKIMBLWYLEGFL-UHFFFAOYSA-N 471.941 4.437 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 22428484 DZVOFCWOGJELPN-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)cc2C)cc1 22430355 WHFHBUXLBLXKFY-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1 22536466 DIMLIFNKCVLFKW-LJQANCHMSA-N 470.566 4.293 0 40 JIAB Cc1cc(C)nc(Nc2nc3n(n2)C2(CCN(Cc4ccccc4)CC2)Nc2ccccc2-3)n1 22607172 HYMCGMWUMNZUHD-UHFFFAOYSA-N 452.566 4.470 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3cccc(F)c3)c12 23128232 XIYRXPQJAYSOOH-IBGZPJMESA-N 464.522 4.158 0 40 JIAB C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 23865278 BKMNDLGHQRIWMR-GOSISDBHSA-N 476.238 4.298 0 40 JIAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 24978859 PUSVDZZAXIDDLH-LJQANCHMSA-N 478.618 4.069 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(N(C)C)cc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616384 ROYGITNACHJMSB-GOSISDBHSA-N 495.630 4.146 0 40 JIAB CC(=O)c1cc(Cl)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 32623827 WELUTRBGHRLABR-UHFFFAOYSA-N 483.304 4.318 0 40 JIAB CCn1c(CNC(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)nc2ccccc21 32863212 OMIHBZGQFAECOD-UHFFFAOYSA-N 450.539 4.081 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c3cc(OC)ccc3n(C)c2c1=O 33287535 INVHDLITBDATRE-UHFFFAOYSA-N 450.564 4.264 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4)c(Cl)c3)C2=O)o1 33390038 WHFHGQBEJNMEKY-UNOMPAQXSA-N 466.877 4.392 0 40 JIAB Cc1cccc2c1NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35374518 NEPASYFAGKCLAO-CRKZPIATSA-N 463.537 4.010 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2C(F)(F)F)cc1OC 40142366 FTQVXYIUATZAPT-SFHVURJKSA-N 452.429 4.021 0 40 JIAB COCCn1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1=O 40146492 OZKFWSFDQYRZML-UHFFFAOYSA-N 459.424 4.018 0 40 JIAB C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 40164282 CNWPIIOQKZNXBB-TVOMGIAASA-N 450.660 4.475 0 40 JIAB endogenous,in-man COc1ccc(C(=O)Nn2ccc3c(cnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 40397695 GEQNBZBNCLQWIZ-UHFFFAOYSA-N 459.893 4.066 0 40 JIAB Cc1cccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089758 WIDCRMNFRVWPAR-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccc(Cl)c2)o1 51317350 DISNKFTUPYLYGE-UHFFFAOYSA-N 454.331 4.499 0 40 JIAB O=C(Cn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O)Nc1ccccc1-c1ccccc1 58008527 CBCBMNXQMGMWCO-UHFFFAOYSA-N 453.498 4.377 0 40 JIAB CSc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c1 67218965 QVMNCMJMYWQLNX-UHFFFAOYSA-N 492.948 4.227 0 40 JIAB CCCCn1c(SCC(=O)NCc2ccccc2Br)nc2cc(C)[nH]c2c1=O 67238526 HFNWBSWADRCSDX-UHFFFAOYSA-N 463.401 4.004 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3nnn(-c4ccc(Cl)cc4)c3-c3cccnc3)CC2)cc1 67262931 PJARTPKZZKTXSC-UHFFFAOYSA-N 458.953 4.254 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(C)c3C)c2C)c(Br)c1 71327180 STGOKQCDVOSZGU-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB CCOc1cc(/C=C2/NC(=S)N(c3ccccc3OCC)C2=O)c(Br)cc1O 102443498 SCBUICQZKYBQNE-NTEUORMPSA-N 463.353 4.214 0 40 JIAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 103716540 VDMZPNQYBAHEBA-LJQANCHMSA-N 461.949 4.304 0 40 JIAB CC[C@H](C)[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3cccc(OC)c3)N2C1=O 106420291 FJCFSTQVNPVUJS-MDOVXXIYSA-N 450.564 4.460 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(C2CCCCC2)C1 138681351 ZTDVBLLHLBTNAP-CYBMUJFWSA-N 471.779 4.074 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)c2ccccc2)cc1 223485772 VXHVSYHJKWFIFN-IBGZPJMESA-N 498.601 4.175 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223638117 LRKASWLIQHBJBE-JOCHJYFZSA-N 487.021 4.230 0 40 JIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224080954 MOSMVBJYJDWJSC-OAHLLOKOSA-N 467.791 4.077 0 40 JIAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 224198829 SPBVGSHGJWFTRK-MRXNPFEDSA-N 469.434 4.455 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O 224236889 LWLODHMWBXECKI-UHFFFAOYSA-N 492.041 4.459 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3cccc(CN4CCCC4)c3)c2)cc1 224635087 KKNZQQKWRAGWFQ-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 224923983 FYXAXFXGTIWEMC-BWAHOGKJSA-N 459.546 4.471 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 225097521 RSRTUGHXVGKHPI-CQSZACIVSA-N 489.421 4.434 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225273256 XATPFCDMAZPVTH-FQEVSTJZSA-N 465.363 4.301 0 40 JIAB O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(S(=O)(=O)N2CCCC2)cc1 225566916 JBLCHXUXDUYACO-UHFFFAOYSA-N 473.447 4.441 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225970981 VZTSHSSRQFVVSD-NRFANRHFSA-N 494.709 4.490 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@@H]2[C@H](c3ccccc3)c3sc(=O)[nH]c3S[C@H]12 239328916 JVFCVUDVYQULRM-DXXZMKCOSA-N 478.570 4.253 0 40 JIAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H]2c2cccc(-c3cncn3C)n2)ccn1 257299246 RPGVPCRVUBZWOV-DEOSSOPVSA-N 453.546 4.454 0 40 JIAB COc1cccc(C(=O)N2CCC[C@H](Cc3cn4ccnc4cn3)CC2)c1OCc1ccccn1 257328538 XGCRASAUCVUIFV-FQEVSTJZSA-N 471.561 4.197 0 40 JIAB CC1(C)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 260802935 SCVYIWHEKXKVCY-JXFKEZNVSA-N 462.999 4.159 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)c1 408592847 MDBNPYAJUXDZOR-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)Cc1ccc(Br)cc1 408604754 FQZZAGCURQKFBX-UHFFFAOYSA-N 487.419 4.117 0 40 JIAB CCOC(=O)COc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408632519 QSKSJBQKMAEDQC-ZDLGFXPLSA-N 489.937 4.293 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc2c(N3CCCC3)nc(SC)nc2s1 408635945 KFRJCPFRRXLUML-UHFFFAOYSA-N 488.591 4.070 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 408660751 VFMLKIIGWIJAPC-KRWDZBQOSA-N 473.367 4.109 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408682489 JHPHNYFXKTZCLE-GOSISDBHSA-N 495.377 4.243 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(I)c1O 408931450 LTDWHKRSMGSTSI-NVNXTCNLSA-N 498.704 4.142 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)cc1 409057878 WXVIVKWBLHNFRM-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409064457 CLFXYHIWZZQHIU-QHCPKHFHSA-N 479.650 4.185 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409341470 BFCNLNWVKNKLKO-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(F)cc4)C3=O)c3ccccc32)o1 409392743 NKAKRSARJKYFBS-MTJSOVHGSA-N 473.460 4.301 0 40 JIAB O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCN(C[C@@H]2CCCO2)CC1 586817132 WVJPGFYUBHCWDW-VNNZRSTGSA-N 489.660 4.326 0 40 JIAB COCc1cccc(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)c1 643559478 JUYVHGALVWDRGO-MHZLTWQESA-N 450.579 4.438 0 40 JIAB CC(C)N(CCOc1ccc(CN2CCOC[C@@](O)(COc3ccc(Cl)cc3)C2)cc1)C(C)C 2037931611 BLPAUCCSXHZCEI-HHHXNRCGSA-N 491.072 4.480 0 40 JIAB COc1ccc2c(c1)OCCN(Cc1cccc(C)n1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985824 XPHVPFHOVCBBMF-JWQCQUIFSA-N 467.610 4.083 0 40 JIAB CCCC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 692012 KZRFEUKDAZEOLH-UHFFFAOYSA-N 465.575 4.498 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)s1 945080 UPTQTKVQWJHSJV-UHFFFAOYSA-N 485.360 4.055 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 950531 UZUZSLRJCKKMTP-UHFFFAOYSA-N 462.889 4.499 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)cc1 1222396 SAIFMQYLTBPUBZ-JOCHJYFZSA-N 492.638 4.257 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)nnc1-c1ccncc1 1342394 NVFOKDXADBCNAA-UHFFFAOYSA-N 458.547 4.343 0 40 JIAB COc1ccc(NC(=O)c2cc(=O)n(Cc3ccccc3)/c(=N/Cc3ccccc3)s2)cc1 1441770 IYCKDXZVYKNLMA-RQZHXJHFSA-N 457.555 4.320 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3cccc(C)c3)C2=O)cc1 2158043 JXSXZIYWHWZDKG-LSYYVWMOSA-N 465.553 4.370 0 40 JIAB biogenic COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1OC 2337232 UWIYFHKDYMRKCZ-UHFFFAOYSA-N 494.558 4.196 0 40 JIAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1C 2691715 YFLKMEKFVPESAQ-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 3254775 VGXSMBGGTFKBQP-DNQXCXABSA-N 464.562 4.135 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1 3256816 ROVHZLKHKOJYLM-CYBMUJFWSA-N 473.378 4.208 0 40 JIAB O=C(Nc1ccc(-n2nncc2-c2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3582221 VSMMKGSYDDMRQA-UHFFFAOYSA-N 487.585 4.361 0 40 JIAB COc1c(Br)cc(Br)cc1[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 3679506 HFTFSGBWUNXUFL-RDJZCZTQSA-N 480.156 4.390 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(OC)c(O)c5)c(=O)n42)c2ccccc2CC3)c1 3770322 GVVZZAXLINPLTH-SUAMDDGLSA-N 496.588 4.042 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)c3ccccc3)cc2)s1 3991783 UHYGUVMPDRQUBG-UHFFFAOYSA-N 492.582 4.385 0 40 JIAB Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 4823946 JBKOOOQHHFBZJW-DSNGMDLFSA-N 493.567 4.066 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 8582490 COQBQFMVUINETO-DEOSSOPVSA-N 492.624 4.001 0 40 JIAB CCOc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1 8850590 AVGAUEGZAHUKAZ-UHFFFAOYSA-N 484.603 4.412 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCN(c3ccncc3)CC2)ccc1OCCOc1ccccc1 8898049 UQMZDRDKBIAEJM-PKNBQFBNSA-N 473.573 4.300 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccc(OC)cc2)cc1 9184778 SOBRZWOVCMBAFH-RUZDIDTESA-N 469.497 4.323 0 40 JIAB O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)n1-c1ccccc1)c1cccs1 9404935 NNEBDGKBGMSQKU-UHFFFAOYSA-N 489.626 4.330 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc2nc(N3CCOCC3)sc2c1 9495275 CRBRLMVVYAGGRH-UHFFFAOYSA-N 471.539 4.053 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1C 9781324 ZFDHRFPVQAOCNN-QGZVFWFLSA-N 464.620 4.387 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)c1 9788120 QJBYDEQRBCZHAX-NRFANRHFSA-N 487.480 4.422 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 9839922 SUKITRJMEQBKFH-UHFFFAOYSA-N 453.516 4.080 0 40 JIAB CC(C)[C@H](NC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2 9958321 WIEYLMRFGDKYKS-QFIPXVFZSA-N 451.972 4.179 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1N1CCN(C(C)=O)CC1 10010413 DAEZJPNKVMWGQR-UHFFFAOYSA-N 466.763 4.032 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc1 10276348 AZGSEOSDMXDSNK-UHFFFAOYSA-N 491.548 4.407 0 40 JIAB CCOc1cc([C@@H]2NC(=S)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)ccc1O 10359285 QBJSXGJEZQVHTO-IBGZPJMESA-N 450.919 4.466 0 40 JIAB O=S(=O)(CCSc1nnc2sc3ccccc3n12)c1ccc(Br)cc1 11317135 HDYDJLAHRABPDR-UHFFFAOYSA-N 454.396 4.273 0 40 JIAB Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695420 BZMJSIMFMMDXNM-UHFFFAOYSA-N 481.850 4.199 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1Br 12393223 XTVILMSOZJYCDJ-UHFFFAOYSA-N 457.290 4.435 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(c4ccc(C)cc4)C3)o2)cc1 12415242 XPPUBPMQMYJESH-INIZCTEOSA-N 452.536 4.028 0 40 JIAB COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 12561049 OVKKNTUPLCMZRE-QFIPXVFZSA-N 482.558 4.197 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3cccnc3Cl)n2Cc2ccco2)c1 12634068 MWCXKEPQLLMQRH-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB O=C(NC1CCCC1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NCc1ccccc1)c1cccs1 12640929 IRUZWXOJFJPBAE-HSZRJFAPSA-N 479.577 4.337 0 40 JIAB O=C(Nc1ccccc1)C1CCN(CN2C(=O)NC(Cc3ccccc3)(Cc3ccccc3)C2=O)CC1 12679004 OXUREOCPLRULIY-UHFFFAOYSA-N 496.611 4.071 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 12769459 JYSOTSZHYCITSS-RPWUZVMVSA-N 477.630 4.051 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1S(=O)(=O)N(CC)CC 12866199 DVYRPAVCXCDZLL-UHFFFAOYSA-N 479.649 4.456 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 12911879 GNUOBABQXLSQIV-SFHVURJKSA-N 469.632 4.409 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)NCc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 12991936 LRKMSGCMVKIIJD-GGAORHGYSA-N 488.569 4.144 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 13070513 XKTYNWHRQXPGRV-UHFFFAOYSA-N 477.594 4.193 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(OCC)c(OC)c3)nc12 13073718 PWYPBESOKFYPTM-UHFFFAOYSA-N 467.595 4.087 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 13120241 PHCMDOPWHQVHQD-FQEVSTJZSA-N 481.643 4.347 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc12 13499198 AQHISUQBEDMYMW-XMMPIXPASA-N 466.630 4.218 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1C 13508103 ZEPKTZLQXOXDQA-AREMUKBSSA-N 488.588 4.245 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c(C)c1 13508193 TVBFVMGQBSLLGO-SANMLTNESA-N 488.588 4.245 0 40 JIAB Cc1cc(C(F)(F)F)nc(-n2nc(-c3cnn(C)c3C)c(Cl)c2-c2cnn(C)c2C)n1 13643514 SWBWJKLEJASFSE-UHFFFAOYSA-N 450.856 4.061 0 40 JIAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 14271213 OJGCUBHDZGYBOX-UHFFFAOYSA-N 467.332 4.013 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cc(Cl)ccc1Cl 15238353 ZACQTFZULNWXDD-NBGIEHNGSA-N 485.367 4.423 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1ccc(F)cc1Cl 15513418 OVEVAHYHCXDTQK-CQSZACIVSA-N 471.916 4.490 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(C)cc4)c3)nc2s1 15772419 WEYNFCKITGZQDY-UHFFFAOYSA-N 462.531 4.021 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 15967083 KCWUXHDLUOSUOR-INIZCTEOSA-N 450.988 4.404 0 40 JIAB O=C(c1cc(Cl)cc(Cl)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 17847813 MIWXPSMNKFKVNC-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 18839572 IZTXRKJYGCPZIE-UHFFFAOYSA-N 481.540 4.345 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19522957 WHGKJTVLCIYOCU-SANMLTNESA-N 483.620 4.104 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(CN2CCOCC2)o1)C1CCCC1 19825746 GMSULMBHLFBLFV-DEOSSOPVSA-N 485.600 4.292 0 40 JIAB COc1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 19889397 GGMXJMQOSQPOLT-UHFFFAOYSA-N 487.021 4.434 0 40 JIAB CCc1cc([C@H](c2cccc(OC)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 20218763 OLGKVPDVZOHNQP-VWLOTQADSA-N 479.646 4.271 0 40 JIAB C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccncc3)[C@@H](C)[C@@H]2[C@H]1O 20467051 CIVOVVGLKSDKEU-CHYNBCOXSA-N 469.651 4.017 0 40 JIAB biogenic,in-vitro CN(C(=O)COC(=O)c1ccc(Br)o1)[C@@]1(c2ccccc2Cl)CCCCC1=O 21577603 MMLKWHSMXMRCBQ-HXUWFJFHSA-N 468.731 4.349 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)N(C)c4ccccc4)c4nc(C)ccc4c3=O)n2)cc1 21655381 YWPPFBQDJYVBAA-UHFFFAOYSA-N 465.513 4.393 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22429141 ZJQNDEIRDIBOPM-SFHVURJKSA-N 456.539 4.297 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 22510695 KEKPLMZNOABPRF-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 22799271 DVRXVWHNBIAADF-OAQYLSRUSA-N 450.627 4.184 0 40 JIAB O=C(Nc1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1)[C@H]1CCCO1 22964170 IDBVDKIQPIOQLS-HXUWFJFHSA-N 466.925 4.312 0 40 JIAB Cc1cc(C(=O)COC(=O)c2csc(-c3cccc(Cl)c3)n2)c(C)n1[C@@H]1CCS(=O)(=O)C1 26681981 GKNXVUQXVYKOSC-QGZVFWFLSA-N 493.006 4.281 0 40 JIAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@H](c3cccs3)N3CCN(C)CC3)no2)cc1 28296176 VTFBDNJILZUDSY-JOCHJYFZSA-N 468.623 4.156 0 40 JIAB CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 30658116 YCQGYZXAVWUMQW-UHFFFAOYSA-N 460.987 4.053 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccc(Cl)cc3)CC2)cc1 32340297 GUGMJBKYQDAYPW-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN2C(=O)C[C@H](c3cccc(Oc4ccccc4)c3)NC2=O)c1 32721834 ILJUDYBBOTXOAM-HSZRJFAPSA-N 487.512 4.196 0 40 JIAB CCCCC/C=C\C/C=C/C=C/C=C/[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 34210185 BGGYAYMMFYBWEX-LRNDJJFDSA-N 481.655 4.489 0 40 JIAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C 35304322 RXBIYKLYYDSVLZ-OAQYLSRUSA-N 486.041 4.487 0 40 JIAB C=Cc1ccc(Cn2nc3n(CCC(C)C)c(=O)c4ccc(C(=O)NC5CCCC5)cc4n3c2=O)cc1 35481579 CDVAUVGKJFAKRL-UHFFFAOYSA-N 499.615 4.221 0 40 JIAB CCCS(=O)(=O)N1CCCC[C@H]1C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 40151301 NHGXTNQALDIVRX-URXFXBBRSA-N 453.608 4.010 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(Cl)c3)[nH]c(=O)c21 40399414 PRTBWJVMVWLCGH-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N[C@H](c2ccccc2)c2nc3ccccc3n2C)c1 48312191 NWNCHVZMROGLOO-XMMPIXPASA-N 494.592 4.262 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C(C)C)c2)c1=O 57493607 FYOCCKDVSZTMPF-UHFFFAOYSA-N 451.523 4.424 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 57642169 GXSBYQZJDOCGJE-RBBKRZOGSA-N 466.630 4.409 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 58865507 YKOOLWIWYIGRTG-KDSDTBODSA-N 450.563 4.327 0 40 JIAB Cc1c(-c2nc(-c3cccc(C(F)(F)F)c3)no2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12 64948504 JAIOHIFACHFHNZ-UHFFFAOYSA-N 493.463 4.498 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3Cl)Oc3ccc(C)cc32)cc1 64985915 VXFDQOKJSRAIGF-HSZRJFAPSA-N 470.978 4.230 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1nc2ccccc2s1 67218119 ULSKRNVCZBZVEV-UHFFFAOYSA-N 468.947 4.116 0 40 JIAB O=C(Cn1c(=O)oc2ccccc21)N(CCn1cccn1)c1nc2c(C(F)(F)F)cccc2s1 77177572 BHRDGXILNGPUMV-UHFFFAOYSA-N 487.463 4.153 0 40 JIAB CC1=CN2[C@H]3C[C@H](O[C@@H]2NC1=O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O3 100163336 MGEBAZCXJNKAQZ-WDTRASESSA-N 468.553 4.128 0 40 JIAB COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 100619288 GZCHQBUGYHLBKE-UCDDGIFISA-N 452.510 4.079 0 40 JIAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc(-c1c(O)c(C(=O)N3CCCCC3)cn1C)n2C 102915034 DKRBOTNYMJFAKG-UHFFFAOYSA-N 487.560 4.171 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)NCc1cccc3ccccc13)CN2S(=O)(=O)c1ccccc1 222874501 LCESJVXWBGCZLX-SANMLTNESA-N 472.566 4.421 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(OC)cc1 223143223 MLDMMQKVIXOVDU-DLBZAZTESA-N 477.399 4.169 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 223359243 IMWKHJCSBVBHPV-UHFFFAOYSA-N 496.585 4.317 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 223512907 PEAUDNAFAYESOJ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1C 223797696 HXTNJRWKHIKQTL-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 224104006 ZSQGJXIVDFXCHE-UHFFFAOYSA-N 455.967 4.363 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 224582805 DJFXENKLISNHAO-LJQANCHMSA-N 497.817 4.433 0 40 JIAB CCOc1ccc(C(=O)NCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224820756 VRYBLNFDNUOGNM-UHFFFAOYSA-N 452.576 4.144 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1c(F)cccc1F 224887227 RIGWDXLCRKETPH-UHFFFAOYSA-N 459.518 4.136 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 225063807 OILYWUSGOBCVEW-UHFFFAOYSA-N 488.418 4.092 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 225154233 FXQXYDMNYJNQPP-NRFANRHFSA-N 461.400 4.470 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1NC(C)=O 225313523 SKRCEPQVUZRCQM-RPBOFIJWSA-N 484.585 4.411 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1 225512352 JIJDSIRNIBQSDU-RPBOFIJWSA-N 497.580 4.182 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225826039 QEZCMLLNFFDXTF-UHFFFAOYSA-N 475.368 4.471 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccco2)n1 225912509 XMUQFDSCGDXERH-HXUWFJFHSA-N 491.665 4.262 0 40 JIAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 257226473 FKTJASIVAZGBGT-BWKNWUBXSA-N 451.954 4.428 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCn3ccc(C)n3)CCOCC2)c1 257242618 IDIRZPFMVDDKQF-UHFFFAOYSA-N 451.542 4.162 0 40 JIAB CN1C(=O)CCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1cccc(F)c1 257256818 KNAOPZWWBNRURV-BKMJKUGQSA-N 460.509 4.029 0 40 JIAB C[C@]12C[C@@H](c3cccc(C(F)(F)F)c3)N(C(=O)CCCNc3ncccn3)[C@H]1CCCCC(=O)N2 257273847 NIMFBWJIXPAMIW-SKPFHBQLSA-N 489.542 4.479 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)N(C)C2=O 257326209 WWGVZMLTUNACJC-XMMPIXPASA-N 474.580 4.075 0 40 JIAB Cc1c(C(=O)N2CCCC[C@H]2c2ncc(Cc3ccc(F)cc3)o2)sc2ncn(C)c(=O)c12 257338774 YYXRQVZLAAQILL-SFHVURJKSA-N 466.538 4.389 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408584468 QBIWIQRXZSWUJJ-LJQANCHMSA-N 452.576 4.048 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1)c1ccccc1 408638512 CRSVDFCUIXYDLU-LJQANCHMSA-N 476.916 4.371 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 408644667 HENAEYPMSJPTSH-RIDVTSBRSA-N 483.351 4.429 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 408664154 YVVIQXDUDZXDQZ-JYKFVMEGSA-N 495.362 4.287 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@H]2C1 408673839 XUCKSURRDXMULZ-LPWQTFTOSA-N 480.948 4.224 0 40 JIAB COc1ccc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c1 408866113 DNLHJOHHPVOIEK-MFOYZWKCSA-N 466.437 4.398 0 40 JIAB O=C(O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408870387 VBHNWAUGGSDVEN-CHHVJCJISA-N 499.303 4.271 0 40 JIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@H]2Oc3ccc(Cl)cc3NC2=O)cc1 408972014 NSKHDBVBLUXWOR-JOCHJYFZSA-N 481.936 4.248 0 40 JIAB O=C(NCCSc1ccccn1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 408973330 LQVUWDBFWSLJBC-RUZDIDTESA-N 463.628 4.420 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O 409201500 NVSMPBXACFIQQA-SLDJAQPHSA-N 456.520 4.047 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c1OC 409328375 TYFHJONFPRBURQ-MHWRWJLKSA-N 477.336 4.141 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CC(C)C)C2)cc(C)c1Cl 585285202 CSUHSJFAJZFDET-SANMLTNESA-N 479.061 4.364 0 40 JIAB CN1CCOc2ccccc2CCCCC2(CCN(Cc3ccc4nccnc4c3)CC2)C1=O 643562180 JLRXHHIPWJAIJK-UHFFFAOYSA-N 458.606 4.476 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1 2092069 CAZHHFAQOMZSKE-UHFFFAOYSA-N 457.548 4.163 0 40 JIAB biogenic COc1ccc(OC)c([C@@H]2SCCN2C(=O)c2cc3cc(Br)ccc3oc2=O)c1 2501329 SNLRIJFJXTZUAN-FQEVSTJZSA-N 476.348 4.461 0 40 JIAB Cc1c(/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc2ccc(Br)cc2c1=O 2616949 SMLOLDZOSTWODU-XBXARRHUSA-N 490.375 4.055 0 40 JIAB COc1cc(/C=C/C(=O)OCc2ccccc2)cc(S(=O)(=O)N2CCc3ccccc32)c1OC 3221792 ARJGTMWGJHVOBL-OUKQBFOZSA-N 479.554 4.212 0 40 JIAB COc1cccc(-n2c(SCC(=O)NCC(F)(F)F)nc3sc4c(c3c2=O)CCCC4)c1 3329530 VEVMOAJRCMXQAE-UHFFFAOYSA-N 483.537 4.105 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3335650 WEHNOBQTJIPKIQ-UHFFFAOYSA-N 455.470 4.416 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1N 3368370 RGIBTGIXEPOEKG-UHFFFAOYSA-N 491.417 4.436 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)cc1 3421753 FOCJSDCLJBUHGP-UHFFFAOYSA-N 490.528 4.394 0 40 JIAB Cc1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 6146526 AZKMKHIQMGFSCX-UHFFFAOYSA-N 496.976 4.191 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC(C)CC2)cc1 6321380 AFIZSJZVLNBXJV-RUZDIDTESA-N 472.593 4.010 0 40 JIAB CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 6501059 MYCXMKHBBCZEKZ-QFIPXVFZSA-N 498.990 4.393 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)n1 8612116 PQTOGIOSIDEHEV-HNNXBMFYSA-N 474.435 4.115 0 40 JIAB CCCc1nc2ccccc2c(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c1CC 8718695 UQZAZOFDHSALDL-UHFFFAOYSA-N 467.591 4.023 0 40 JIAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N(c1ccccc1)c1ccccc1 9095845 JUMGPBRJCQDAKY-UHFFFAOYSA-N 461.547 4.278 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Br)c2)cc1 9237749 AQLJLTLFNSILJW-RBUKOAKNSA-N 488.411 4.318 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9238685 CGBYNHJWKVIBJP-XZOQPEGZSA-N 471.586 4.338 0 40 JIAB CC[C@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1cc(C)ccc1OC 9405203 PPOQGFXWWRFXFD-NRFANRHFSA-N 489.601 4.256 0 40 JIAB COc1ccc(N(C(=O)c2c(-c3ccccc3Cl)noc2C)[C@@H]2C=CS(=O)(=O)C2)c(OC)c1 9416112 GFQVFWFLDFRXKM-OAHLLOKOSA-N 488.949 4.278 0 40 JIAB C[C@@H](NC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1 9462633 HFEDTLDGMRJZOP-OAHLLOKOSA-N 481.405 4.115 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(C(C)(C)C)cc1 9506836 JZGSQXNMPCVYTG-UHFFFAOYSA-N 460.596 4.045 0 40 JIAB COc1cccc(N2C[C@@H](C(=O)Nc3nnc(SCc4cccc(C)c4)s3)CC2=O)c1 9517950 VYMPMWKYADGTFZ-INIZCTEOSA-N 454.577 4.139 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9586957 DSKYMWXOIXQNCM-UGKGYDQZSA-N 498.674 4.149 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2c1CCCCC2 9599762 USUNUWCXGQMVDT-INIZCTEOSA-N 489.663 4.192 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCc1ccccc1Cl 9603319 DWCKGKZUNUEXEV-UHFFFAOYSA-N 477.879 4.008 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SCc1ccccc1F 9633759 FGINSBLMKGQPRK-UHFFFAOYSA-N 486.590 4.391 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC[C@@H](c3ccc(OC)cc3)N3CCCC3)cs2)cc1 9641999 DCCDPMZYMVHKLL-QHCPKHFHSA-N 451.592 4.323 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc(C)n2-c2ccccc2)c(C(=O)OCC)c1C 9664977 DNBZQFFGNZYRET-UHFFFAOYSA-N 488.591 4.030 0 40 JIAB O=S(=O)(Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1)c1ccc(-c2ccccc2)cc1 9714660 AXELDNUHNAGYOI-UHFFFAOYSA-N 472.570 4.448 0 40 JIAB COc1cccc(NC(=O)CCc2nnc3n(Cc4ccc(Cl)cc4)c(=O)c4ccccc4n23)c1 9831471 WUZFYFJDAKEVCR-UHFFFAOYSA-N 487.947 4.326 0 40 JIAB COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C[C@H]2CCCO2)CCCC4)o1 9957989 PIHZHBMZFBCRRD-CYBMUJFWSA-N 460.577 4.188 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 10128720 WGPUXHCTGOESHL-JOCHJYFZSA-N 486.977 4.045 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 12376445 FLEJDNAIIQAFEC-DOUCHOMGSA-N 497.982 4.366 0 40 JIAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(C)c4C)c3C)c(C)o2)c(OC)c1 12415502 SIMKZPJDAKAVFD-UHFFFAOYSA-N 461.522 4.485 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1 12616166 IXGNERUDXMMDKS-BVFVYWQFSA-N 493.581 4.266 0 40 JIAB Cc1nc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c2c(C)c(C)sc2n1 12770975 AXPVTPYDQABKCM-AWEZNQCLSA-N 478.665 4.295 0 40 JIAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12784120 SLBRZIJNRMBJJF-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCS3 12867251 ONVOVRBNASOVBS-UHFFFAOYSA-N 475.661 4.455 0 40 JIAB COc1cc([C@H]2CN3C(=O)CN(C(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12875694 HFYOKIUYDALFIO-NGOKVRLYSA-N 475.589 4.404 0 40 JIAB biogenic CC(C)(C)c1ccc(O)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1 12887696 MHHIHZQGIJVYEQ-UHFFFAOYSA-N 456.608 4.218 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c(C)c1 13030968 YAUVMZRLSUBBLX-MHZLTWQESA-N 484.604 4.380 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1)c1ccccc1 13042050 CEGRCZCLDQDAEE-VWLOTQADSA-N 495.645 4.333 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(COc3cc(C)ccc3C(C)C)n2N)c1C 13121239 WAXGTOFXVGZFLN-UHFFFAOYSA-N 455.584 4.125 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc3c(s2)CCCCC3)c1 13150053 ZTWNQLSEUYOQQD-UHFFFAOYSA-N 491.679 4.136 0 40 JIAB O=C(NCC(=O)N(c1cccc2ccccc12)[C@@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507223 YVDDQXSXSBCDQV-HHHXNRCGSA-N 496.567 4.391 0 40 JIAB O=C(N/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1 13579490 ICQJQZNGFLQVJL-DIBXZPPDSA-N 464.569 4.283 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCCCC2)ccc1Cl 13648086 AWKIWJRLJCHGCU-UHFFFAOYSA-N 450.004 4.055 0 40 JIAB CCCCN(C(=O)c1ccc(SCc2cscn2)cc1)c1c(N)n(CCCC)c(=O)[nH]c1=O 14253143 ZNGZXCQOGMAWCV-UHFFFAOYSA-N 487.651 4.115 0 40 JIAB Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 14277152 ACENBNQKVFBYOP-UHFFFAOYSA-N 492.620 4.348 0 40 JIAB O=C(c1ccc(F)cc1)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1 14498474 QSXNIXPAQASPLB-HXUWFJFHSA-N 467.566 4.500 0 40 JIAB COc1ccc(C(=O)Nc2cccc3cccnc23)cc1S(=O)(=O)N(C)Cc1ccccc1 14517482 YLNWHKKDSMKJGT-UHFFFAOYSA-N 461.543 4.316 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 16476936 NCZCISKFTAHKQY-UHFFFAOYSA-N 498.988 4.373 0 40 JIAB CCCCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OC 16732582 JVTMYOQSBZXZSJ-QHCPKHFHSA-N 490.622 4.494 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)oc(C)c1C(C)=O 17726814 KODDRKRZQSNJGQ-UHFFFAOYSA-N 459.470 4.100 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19519909 XNHMTETUNUSYOP-VWLOTQADSA-N 470.577 4.176 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)S(C)(=O)=O)cc1 19932728 WSIKSBDTYKCEDY-UHFFFAOYSA-N 477.586 4.340 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(OC)cc3)cc2)cc1 20020472 PDWOWMOCDKWBNP-SFHVURJKSA-N 484.574 4.151 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)c1nnnn1C(C)(C)CC 20080623 QUHVZRHPNJKSKD-XMMPIXPASA-N 490.608 4.288 0 40 JIAB Cc1cc(N(CC(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)ccc1Br 20481040 CXFIRUXLFOMARI-HXUWFJFHSA-N 467.429 4.427 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233497 YIKOUOXRTHGUIN-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1ccc(OCc2ccccc2)cc1 22252783 RUAJHONKSXQWKT-UHFFFAOYSA-N 484.574 4.321 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 22428143 OVJLLAIREMJFRL-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428901 IDMGOJPKTDJZPI-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB COCCn1c(-c2ccccc2)nn(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1=S 22918132 QENYOJUQBSQKIC-UHFFFAOYSA-N 458.031 4.156 0 40 JIAB O=C(/C=C/c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(Cc2cccs2)CC1 23955960 LOKIDZIRFSWKCY-DHZHZOJOSA-N 458.587 4.332 0 40 JIAB O=C(N[C@H]1CCS(=O)(=O)c2ccccc21)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24528017 ZYQMNGSTLXTNIV-KRWDZBQOSA-N 487.931 4.005 0 40 JIAB COc1ccc([C@H](CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)N2CCCC2)cc1 24968289 UZWXJLCIJPAESF-NRFANRHFSA-N 488.510 4.475 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2cccs2)c(OC)c1 26964903 OCAXCLOWUUXLDO-UHFFFAOYSA-N 485.558 4.337 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 30853447 CPHWQIQJFJGEGX-AREMUKBSSA-N 468.663 4.142 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 32126962 UICYADPGURVBHP-UHFFFAOYSA-N 472.983 4.258 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N[C@H](Cn2cnc3ccccc32)c2ccc(F)cc2)cc1 32936885 UPGRIKXUTALBMQ-HSZRJFAPSA-N 478.549 4.022 0 40 JIAB COc1ccc(CNC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)o3)c2)cc1 33265026 HDOHFMCEPFLFLM-UHFFFAOYSA-N 490.585 4.121 0 40 JIAB CCCCc1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Br)cc2)cc1 35362210 ISXJDZQZBHXGTL-UHFFFAOYSA-N 453.402 4.441 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)C1 36488163 QBDULLSPCDIQCD-KYHPRHEASA-N 464.031 4.214 0 40 JIAB COc1ccccc1NC(=O)CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1 38653424 SEBCBYMJIBTILO-UHFFFAOYSA-N 462.531 4.135 0 40 JIAB O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 40309711 CIMNFTDDDQSAQG-IBGZPJMESA-N 454.324 4.087 0 40 JIAB biogenic CCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400219 WUVVBVYSPGQIHD-OAHLLOKOSA-N 471.439 4.159 0 40 JIAB C[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)c1cc(F)ccc1N1CCN(C)CC1 58161401 XYVNLFDKQGLXAZ-LJQANCHMSA-N 460.553 4.321 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)cc1OC 58864986 UVSJVUBFPIKGDN-BIWBSIMWSA-N 480.589 4.336 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C)cc(C)c3)Oc3cc(C)ccc32)cc1 64986356 IJIVZIJNAFCMON-DEOSSOPVSA-N 466.559 4.215 0 40 JIAB COc1ccc([C@@H](C)Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1OC 67261352 YZMDCKCASQABEQ-MRXNPFEDSA-N 489.557 4.301 0 40 JIAB O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)cc(Cl)nc21 95919989 RTXBGVHVCZPWRQ-UHFFFAOYSA-N 453.088 4.185 0 40 JIAB O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96113784 FTGXKEQKPFCQBD-INIZCTEOSA-N 467.433 4.154 0 40 JIAB biogenic COc1ccc(NC(=O)[C@H]2[C@@H](C)Sc3[nH]c(=O)sc3[C@H]2c2ccc(OC)c(OC)c2)cc1 96318969 FFOJWHCUQVGGMY-HQOQDVMHSA-N 472.588 4.343 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C)cc4)[C@H]3C2=O)cc1 100799081 RTCSXXQUPAKSCE-SGNDLWITSA-N 456.498 4.223 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 108992046 JTUNRGZHPFJVPO-HSZRJFAPSA-N 450.516 4.483 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)cc1 113965841 QAVFGZUSLFQLPQ-FQEVSTJZSA-N 453.004 4.471 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1C[C@H]3O 118930386 RYUNWMNMODIREU-LHYLTROXSA-N 464.643 4.108 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(OC)cc1 223036485 AAVREJMTXNGTLI-MRXNPFEDSA-N 479.440 4.244 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119008 DBAILTCAGOVIRJ-JOCHJYFZSA-N 458.624 4.388 0 40 JIAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223164312 YCPVDPAMMHQUAU-IZZNHLLZSA-N 475.662 4.102 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223234201 HNAGJZZGQLLQQQ-GOSISDBHSA-N 458.986 4.377 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1nnc(SCC(C)C)s1 223399248 PIIXKNZCXOHEQJ-UHFFFAOYSA-N 498.696 4.041 0 40 JIAB Cc1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1N1CCCC1=O 223605783 ABXIYJPFLULZLX-UHFFFAOYSA-N 482.606 4.290 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 223774146 ZHGUEPIALVBRRO-UHFFFAOYSA-N 450.988 4.057 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)cc1OC 223926105 LNMFMYGWXLBJOK-GOSISDBHSA-N 468.575 4.062 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 224006761 QSYJBJRPQITITH-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224033776 NAIVXWPOFUVMBX-HXUWFJFHSA-N 468.594 4.339 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 224333450 ABNVHZHRTZBHLB-IBGZPJMESA-N 452.576 4.461 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)Oc3ccccc32)cc1 224870246 DJLPSTLVGLZPBI-NRFANRHFSA-N 492.475 4.489 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224904117 NDNLJJAGLDAWJK-HNNXBMFYSA-N 483.392 4.333 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225011629 HUJYJRNGSCDARF-FQEVSTJZSA-N 486.421 4.013 0 40 JIAB COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)s2)cc1 225304440 RANLQGBDEYMZOW-UHFFFAOYSA-N 478.621 4.331 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1C 225646260 IMNCCCDVYLXCPP-UIOOFZCWSA-N 491.661 4.456 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)c1 225737247 NZZPEALJDRSCNF-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCCC2)cc(N2CCCCCC2)n1 226013189 ZYXKYFSZVGUIEY-UHFFFAOYSA-N 482.654 4.453 0 40 JIAB CCOc1ccc(CN([C@@H]2CCCC[C@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 245227378 KSQHHLSQJZVSDV-NTKDMRAZSA-N 494.679 4.105 0 40 JIAB CCCCCC(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257234766 GUZAYSGOFLLODR-DEOSSOPVSA-N 451.007 4.157 0 40 JIAB CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCN1C(=O)c1ccc(-n2cccn2)nc1 257256896 KNIOBSXRVNXTRS-GOSISDBHSA-N 459.575 4.079 0 40 JIAB COc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccnc(-c5cncnc5)c4)C3)n2)c1 257271774 MZTAUNYFUBOVII-IBGZPJMESA-N 468.517 4.149 0 40 JIAB CC1(C(=O)N2CCC3(CC2)CO[C@H](Cc2ccccc2Cl)C3)CCN(c2ncccn2)CC1 257309288 UAIHJRMKUDGPIQ-OAQYLSRUSA-N 469.029 4.377 0 40 JIAB Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@@H]1c1cc(C(=O)NC2CCCC2)[nH]n1 257311527 UJXSAQSBDSCIMD-XMMPIXPASA-N 462.598 4.274 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccc(C)cc32)cc1 260892569 ZUUXZGNEILMVPE-AREMUKBSSA-N 494.613 4.072 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408590426 HFAWLOCVNUBXPS-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]2C1 408650828 BTCKHXOZRQEAGN-ZPGKAZOCSA-N 480.948 4.224 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408653890 FOIFHSPKUNJVGR-AHRSYUTCSA-N 480.948 4.287 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660446 PZGTZOCHLQMLMV-GZPZAARXSA-N 497.422 4.417 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2ccc(F)cc2)cc1 409058004 RDMDOHQXFXKUCA-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)NCCc1ccccc1 409337446 UDNICMDWSJEBGV-RTBURBONSA-N 479.627 4.427 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409354585 IJPQROWIHWKKFT-UHFFFAOYSA-N 494.404 4.433 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCCn1cccn1 585274716 MMELRBNQMGJMBL-UHFFFAOYSA-N 465.594 4.075 0 40 JIAB O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCC[C@@H](c2nc3ccccc3o2)C1 642714888 SWLCSPLAQYCBIL-LJQANCHMSA-N 468.517 4.097 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)C(=O)N1 643571352 IDHBREBMEMUJGR-GOSISDBHSA-N 456.533 4.497 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912198 GPHMLNNMCQSVCP-QFIPXVFZSA-N 455.979 4.389 0 40 JIAB Cc1ccc([C@H]2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1 668988 UPVSDKPZKMMMRP-FQEVSTJZSA-N 498.324 4.215 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 925787 DBPHVJATRNONGT-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB COc1cc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)c(C(=O)O)cc1OC 929678 NJALAHVMLPGXEP-UHFFFAOYSA-N 480.546 4.254 0 40 JIAB O=C(CN1C(=O)S[C@H](Cc2ccccc2)C1=O)Nc1ncc(Cc2ccc(F)cc2)s1 1255083 GPBFFCJMFUGZSB-GOSISDBHSA-N 455.536 4.118 0 40 JIAB CC(C)(C)n1nnnc1[C@H](c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1328074 FKYBIJDNDKWLLQ-SFHVURJKSA-N 450.534 4.420 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc(Nc3ccccc3)cc2)c1C 2635546 GSDWJCZWXQYGOV-UHFFFAOYSA-N 450.491 4.357 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1C 2646857 ZPBLDHQDCFLNGM-UHFFFAOYSA-N 472.501 4.096 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)Nc1nc(-c2ccccc2)cs1 2720472 RZFIUULXZZMUIC-UHFFFAOYSA-N 452.517 4.362 0 40 JIAB CC[C@H](C)NC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn12 2969319 XJHRQVANBVUJLE-INIZCTEOSA-N 473.606 4.185 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)sc2c1CC[C@@H](C)C2 3292481 PXONOUAKMBQCGP-GFCCVEGCSA-N 467.490 4.447 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 3362275 VILHAEYVLJMCTL-UHFFFAOYSA-N 470.525 4.435 0 40 JIAB Nn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1sc2ccccc2c1Cl 3393312 HABOZUHSZJRSSM-UHFFFAOYSA-N 473.967 4.029 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OC 3656478 WYCPJIWFKLYOJP-ZHRRBRCNSA-N 453.466 4.064 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(F)c4)cc3)CC2)c1 8903362 YRYXNQXBOJSTHS-UHFFFAOYSA-N 463.509 4.058 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2c4ccccc4C=C[C@H]32)cc1 8964549 DAXDWUGZJJVMBT-POTDNYQPSA-N 462.505 4.162 0 40 JIAB biogenic CC(C)c1nc2sc3c(=O)n(CC(=O)NCc4ccccc4)cnc3c2c2c1COC(C)(C)C2 8990173 NIYGECXRDAAKKF-UHFFFAOYSA-N 476.602 4.297 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9115698 LMEBWJIOCCRTSY-UHFFFAOYSA-N 454.596 4.192 0 40 JIAB Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(O)c3)c1C2 9116176 FNIRMPRTXPXXKQ-UHFFFAOYSA-N 486.553 4.472 0 40 JIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCc1cc(=O)n2c(n1)sc1ccccc12 9127827 LMZZYWRIKYSYKY-UHFFFAOYSA-N 458.421 4.021 0 40 JIAB COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1 9202062 YTVIWKYMPZLXRW-MRXNPFEDSA-N 471.465 4.010 0 40 JIAB O=C(Cn1nnc(-c2ccccc2Br)n1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 9219139 XULWMYUZBGQRCR-MRXNPFEDSA-N 483.351 4.135 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1 9287980 XILPGMZDJVBDMO-OAQYLSRUSA-N 495.919 4.476 0 40 JIAB COc1cccc(CNC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3ccc(OC)cc32)c1 9320024 IMRSZLITFCGQCP-UHFFFAOYSA-N 471.557 4.256 0 40 JIAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(Cc2cccs2)n1C 9392857 QKRWKCJSLNHRNV-UHFFFAOYSA-N 459.000 4.252 0 40 JIAB COc1ccc(-c2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)n2C[C@@H]2CCCO2)cc1 9450316 OSSIESGOIRFSOL-KRWDZBQOSA-N 483.619 4.340 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nnc2-c2ccc(Cl)cc2)cc1 9545600 ABKIMZXOMWUTCK-UHFFFAOYSA-N 456.877 4.367 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Sc2ncnc3sc4c(c23)CCC4)c(=O)n(-c2ccccc2)n1C 9583322 WVVVULXOVPYKTB-CQSZACIVSA-N 465.604 4.097 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCCc1nc2ccccc2s1 9586759 ORMXMDMGBVDPAW-UHFFFAOYSA-N 479.627 4.236 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Nc2ccccc2OC)c(NS(=O)(=O)c2ccccc2)c1 9606049 PFGZYBBSMOETOP-UHFFFAOYSA-N 489.619 4.270 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OC 9632765 SNFDNQRTAPPVTO-UHFFFAOYSA-N 481.574 4.117 0 40 JIAB Cc1ccccc1C(=O)Nc1nc(-c2nnn(-c3ccccc3Br)c2C)ns1 9638857 CJAATYGAGCQOQJ-UHFFFAOYSA-N 455.341 4.417 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccccc1-c1nc2ccccc2s1 9670591 JEMBCPJXOKHHRL-UHFFFAOYSA-N 499.639 4.227 0 40 JIAB CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(Cl)c3)c2=O)CC1 9725958 DKMXOZHTXVSNMU-UHFFFAOYSA-N 474.026 4.257 0 40 JIAB Cc1nc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)ccc2s1 10186893 QOAWOXARIAALQO-UHFFFAOYSA-N 456.014 4.359 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(C)c1 10314312 VFFQHHXKDSKQKD-UHFFFAOYSA-N 465.575 4.496 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc5c(c4)OCO5)cc3C[C@@H]2C)cc1 10326944 PKXFKDKTWGAHLN-INIZCTEOSA-N 450.516 4.116 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2cc(Cl)ccc2OC)S(C)(=O)=O)cc1Cl 10434333 IRUIPVRVGHFZGG-UHFFFAOYSA-N 461.367 4.196 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1C 10442879 NRUIGEBFGZZWLS-UHFFFAOYSA-N 492.903 4.249 0 40 JIAB CCn1nnc2cc(C(=O)OCC(=O)c3cc(C)n(CCc4ccc(OC)c(OC)c4)c3C)ccc21 10854850 PPHWPODJLYWGNT-UHFFFAOYSA-N 490.560 4.169 0 40 JIAB COc1ccc2[nH]cc([C@H](O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c2c1 12437039 ZZFLEMPMVQJSPH-RRPNLBNLSA-N 481.552 4.106 0 40 JIAB biogenic CC(C)(C)NC(=O)[C@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1F 12490180 UWIDOGVFGLIPTK-QFIPXVFZSA-N 467.566 4.306 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCC(O)CC2)cc1)c1ccc(C2CCCCC2)cc1 12520864 XNWLSIMUFJYPMR-UHFFFAOYSA-N 492.663 4.117 0 40 JIAB COC(=O)c1cc(NS(=O)(=O)c2ccc(OC)c3ccccc23)ccc1Br 12552662 KOLWEMVVGQYGTB-UHFFFAOYSA-N 450.310 4.198 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12557401 LDFYSRHJTLSPLO-JOCHJYFZSA-N 459.468 4.445 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(O)nc2ccccc12 12771672 SQYSVUJLVBYKJR-UHFFFAOYSA-N 469.563 4.155 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12786866 MWIDURBNIMBCGB-QFIPXVFZSA-N 476.570 4.333 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CC[C@H](C)Sc4ccccc43)CC2)cc1 12928160 JZKAPJBWCABZAM-KRWDZBQOSA-N 460.621 4.013 0 40 JIAB CN(Cc1ccccc1Br)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 12995874 IRSNLHSHGYYXJL-UHFFFAOYSA-N 460.397 4.148 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1 13112690 ONAMZQCEEXZQDX-UHFFFAOYSA-N 486.590 4.166 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)n[nH]2)c(O)c1 13125520 KFYPHZLCMJQCTP-UHFFFAOYSA-N 462.531 4.416 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2C(C)C)CCC4)cc1 13141450 GFXIEAYDASINRM-INIZCTEOSA-N 498.674 4.414 0 40 JIAB COCCN(C(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC 13497219 JKFXRJWANRFBTQ-JOCHJYFZSA-N 460.596 4.044 0 40 JIAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13506164 OCSBXRCXLHZEEN-QHCPKHFHSA-N 455.624 4.153 0 40 JIAB CCOc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1S(=O)(=O)N(C)C 15094818 DFQVKEQOOMUFIG-UHFFFAOYSA-N 461.765 4.004 0 40 JIAB C[C@@H]1c2nc(-c3ccccc3)sc2C[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCOCC3)[C@H](O)[C@@H]12 15709008 JFQXJNUIKLCOKV-KMZQWJRRSA-N 454.636 4.358 0 40 JIAB biogenic,in-vitro CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)ncc2S1(=O)=O 15731760 WPWGCGGOSHHLNZ-UHFFFAOYSA-N 478.958 4.196 0 40 JIAB COc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc(OC)c1 15783444 RGGYYWUAVXGACE-FQEVSTJZSA-N 466.563 4.080 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl 16692651 ISARYHQHAKRZEF-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243594 UORVHKHRVRYIAK-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 18177780 AUPQKCUGFNPISI-VABKMULXSA-N 464.905 4.414 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19941684 JFWMVEAZCZKKBK-SANMLTNESA-N 499.663 4.184 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCc2ccccc21 20007462 FONWCRXRDPGHCX-DNQXCXABSA-N 478.614 4.087 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20019422 QAVQQOKKEDHMLY-UHFFFAOYSA-N 482.455 4.341 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 20110464 ADUKTXJNNFAAJT-RUZDIDTESA-N 482.602 4.475 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20111144 MJOQHDUTCRYKFT-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1cc(Br)ccc1OC 20152608 VTCUAGOGRLGXDG-UHFFFAOYSA-N 491.363 4.345 0 40 JIAB O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)c(Cl)c2)N1CCCN1CCOCC1 20219666 RTNWZFOOBIECMZ-NRFANRHFSA-N 473.356 4.367 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c(OC)c1OC 20455846 KWRPWMSXWYLLEN-UHFFFAOYSA-N 490.965 4.097 0 40 JIAB CCOc1cc([C@@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccccc2)ccc1OC 20507112 IDYYJYLHGWKDAH-JYFHCDHNSA-N 464.587 4.396 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)c(C)c1 21797269 FJFKDSMSIKSGSR-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)cc1Cl 22269616 UCTCJDIGRBMROF-JOCHJYFZSA-N 488.993 4.276 0 40 JIAB CCc1ccc([C@@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N(C)C)cc1 22684011 MNQOUQKQFGDDFF-LJQANCHMSA-N 466.632 4.168 0 40 JIAB CCOC(=O)C1CCN([C@H](c2ccc(OC)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852508 BKJUPQOCYMZEEC-LJQANCHMSA-N 482.562 4.130 0 40 JIAB CCc1ccc(-c2noc(CN3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)n2)cc1 22915009 CJNVTLVLZHZEFR-UHFFFAOYSA-N 473.499 4.074 0 40 JIAB O=C(NCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1ccc(-c2ccccc2)cc1 23968452 KSYAHIMDPBRRMT-UHFFFAOYSA-N 470.598 4.038 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1ccccc1 24357917 SXKHKYJHCKSDOE-LADGPHEKSA-N 460.486 4.016 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccn(COc2ccccc2Cl)n1 27972555 UKUOIGWFPGKNAZ-UHFFFAOYSA-N 489.966 4.083 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640923 ATKROOQGNWAPKC-RTBURBONSA-N 497.411 4.066 0 40 JIAB COc1ccc(Oc2cc(NS(=O)(=O)c3ccc4oc(=O)ccc4c3)ccc2OC)cc1 32754957 ZLAHSHRERVJUJR-UHFFFAOYSA-N 453.472 4.403 0 40 JIAB CC(C)=CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccc(F)cc1 32945163 OTGMVSRAMGRKHY-UHFFFAOYSA-N 488.610 4.153 0 40 JIAB COc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)N1CCN(c2ccccc2)CC1 33013197 UAKOIAOPHYIWBA-UHFFFAOYSA-N 484.556 4.448 0 40 JIAB COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1 33527402 DXRBSJLGBBFOLQ-SFQUDFHCSA-N 462.414 4.023 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 33936972 UYXHQAWVMYPGGQ-NFBKMPQASA-N 478.622 4.217 0 40 JIAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(Cl)cc2)cc1 35372802 CCGNDDRVMHHPKN-UHFFFAOYSA-N 456.999 4.344 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)Nc4ccc(C)c(Cl)c4)s3)cc(=O)n2o1 35429585 QBMAMHWOBLGPHC-UHFFFAOYSA-N 462.944 4.346 0 40 JIAB O=C(Cn1ccc(C(=O)Nc2ccc(Br)cc2)n1)Nc1ccc(Br)cc1 36617851 RJVNVUCISJMJQE-UHFFFAOYSA-N 478.144 4.299 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38752105 SYOUOKXPBVNWPB-SFHVURJKSA-N 493.467 4.128 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1)c1cnc2ccccc2n1 40135102 VXGBVSANXYPONL-UHFFFAOYSA-N 468.332 4.477 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3nc(C)no3)nnc2-c2ccccc2Cl)cc1 40156214 LTNSHJJMWGNGIQ-UHFFFAOYSA-N 470.942 4.409 0 40 JIAB COc1cc(CN2C(=O)[C@@H](Oc3ccc(F)cc3)[C@@H]2c2ccc3c(c2)CCO3)cc(OC)c1OC 40157694 FVPCRXNUQBRKRL-AHWVRZQESA-N 479.504 4.318 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1C 40400198 RYCHQWZMYKLADT-MRXNPFEDSA-N 471.439 4.214 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCCC3)c(Cl)c2)cc1 44883989 QYHFTCSYNWIYKB-UHFFFAOYSA-N 450.004 4.055 0 40 JIAB CCOC(=O)c1sc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)nc1C 62001391 DHRYLHDXBONRQV-KPKJPENVSA-N 488.562 4.229 0 40 JIAB biogenic O=C(Nc1cc(C(F)(F)F)ccc1I)C1CCN(C(=O)c2ccoc2)CC1 62602596 OGLKEQAAWYXPOD-UHFFFAOYSA-N 492.235 4.394 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2c(C)cccc2C)c1=O 64791431 ANZZMGNRNAPAHT-UHFFFAOYSA-N 472.520 4.344 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NCc2ccccc2Br)cc(OCC)c1OCC 67197575 FXQRBWVQBSTEHD-UHFFFAOYSA-N 480.355 4.118 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219413 QYVRSAULQAAXEN-UHFFFAOYSA-N 488.935 4.376 0 40 JIAB CC(=O)NC1(c2noc(CCC(=O)Nc3ccc(N4CCCCC4)cc3)n2)CCCCCC1 69924012 FOTDTRLWHDCERR-UHFFFAOYSA-N 453.587 4.317 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc1)n2C 100815440 GBKBSUADNQYPCX-CGZGMLGNSA-N 487.647 4.046 0 40 JIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1 222763880 KNBWGBGVNVWNKK-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222874707 BUJJFDWBYDIKFE-QHCPKHFHSA-N 473.573 4.141 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 223244293 WELQOMXYMGQTBB-IAGOWNOFSA-N 461.400 4.332 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1I 223333232 VYLQRJTXVMBGJP-ROUUACIJSA-N 478.359 4.397 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 223499493 NQUKFUBKUZMQFP-SFHVURJKSA-N 486.565 4.306 0 40 JIAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 223630667 OTZVPDFBHAQFSN-PMACEKPBSA-N 458.381 4.459 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(F)cc2)c2ccc(C)cc2)cc1 223731316 AULPQQOBXHDDOT-UHFFFAOYSA-N 472.607 4.410 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1 224025607 YOKDYWDWAPOTTK-RPWUZVMVSA-N 484.537 4.476 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1C 224735113 UCQMWPBUHXIRGR-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CCOc1ccccc1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1 224781191 BPPFKDPRDSYBSJ-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225011670 HUJYJRNGSCDARF-HXUWFJFHSA-N 486.421 4.013 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc2c(c1)oc1ccccc12 225149670 PEIOOJWPDIEFIO-UHFFFAOYSA-N 452.532 4.416 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225198645 FZBQVHKWUZWDDQ-MSOLQXFVSA-N 483.996 4.048 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225591792 CYKYEVQXKHVDPP-VWLOTQADSA-N 474.601 4.331 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 225798743 NFUJGVNKLBOWRQ-INIZCTEOSA-N 453.004 4.335 0 40 JIAB O=C(c1ccccc1Nc1ccccc1)N1CCOC[C@@]2(C1)CN(c1ccc(F)cc1)C(=O)O2 257206245 BCOSCUBHQKJELR-AREMUKBSSA-N 461.493 4.437 0 40 JIAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)CC1 257230093 GAUMZDQMYLNSKE-TWJOJJKGSA-N 464.581 4.028 0 40 JIAB O=C(COc1ccccc1)N1CCC([C@@H]2CCCCN2C(=O)c2ccc(Cn3cccn3)cc2)CC1 257251354 JQKFSYVNECJKEZ-MHZLTWQESA-N 486.616 4.244 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CCC(=O)O)CCc2ccccc2)cc1 257251419 JQRUXFANVYYQBS-AREMUKBSSA-N 470.569 4.108 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)C2)cc(C)c1Cl 257253067 JXLCJEPIBWKTQZ-SANMLTNESA-N 459.030 4.300 0 40 JIAB O=C(N1CCC2(CC1)C[C@H](Oc1ccccc1F)CO2)C1(c2cccc(F)c2)CCOCC1 257340839 ZHSDPDMCUBKCEQ-NRFANRHFSA-N 457.517 4.242 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408600879 DBAAZQSNMMFKCL-LLVKDONJSA-N 450.866 4.063 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)CCc2ccccc2)cc1C 408612540 SERDCJGGCBGMAZ-QHCPKHFHSA-N 494.657 4.375 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408642890 FJZOKUBYHYBJFR-SDFHGERASA-N 483.351 4.429 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C)c3C)CC2=O)cc1 408653779 FTYUNXXPXXQPJH-NRFANRHFSA-N 480.561 4.185 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc(C)c1Br 408660047 UKTSLGUYFGOYCJ-CQSZACIVSA-N 479.758 4.254 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(OC(=O)c2cccs2)cc1 408660182 WKNIZDPPMYCECI-MRXNPFEDSA-N 483.929 4.400 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408668967 RNBWPAFFECBRBG-SJQPQTGYSA-N 486.568 4.051 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408669299 VRYCQXADYZXXOT-GDIGMMSISA-N 484.936 4.070 0 40 JIAB CCCN1C(=O)S/C(=C\c2cn(CC(=O)OCC)c3ccc(Br)cc23)C1=O 409122647 AMYBWHZJRMTLIZ-PXNMLYILSA-N 451.342 4.413 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1 409148910 UIQFARMCVRPRSM-QGZVFWFLSA-N 459.575 4.499 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC 409236362 FIAOXEOEKWNOCT-OQLLNIDSSA-N 498.704 4.449 0 40 JIAB O=S(=O)(Nc1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1)c1ccccc1 515634805 NSAWAKOZYLSRQE-UHFFFAOYSA-N 456.467 4.307 0 40 JIAB Cc1nn(C)cc1NC(=O)CN1CCC[C@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 585272907 SNRKXPVLLKZOSL-SFHVURJKSA-N 492.527 4.232 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2ccc(C)cc2)Cc2ccccc21 643580073 PVBZTXIGEPXKLS-UHFFFAOYSA-N 477.649 4.194 0 40 JIAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1ccc(C)c(C)c1)CC2 643581528 LCHHWERITHSTPR-OFVILXPXSA-N 471.686 4.123 0 40 JIAB CN1CCCCCCN(C(=O)c2ccnn2C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583306 OLXRKTLXEKUMGI-QHCPKHFHSA-N 474.605 4.199 0 40 JIAB Clc1cccc(-c2cnc(Nc3cc(C[C@H]4COCCN(C5COC5)C4)ccn3)s2)c1 2037853947 JWGXHYZKQNFLBU-QGZVFWFLSA-N 456.999 4.492 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1)N1CCOCC1 2037905441 HFVHRPKDSSFQPD-UHFFFAOYSA-N 490.522 4.256 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@H]3C2=O)c(Br)c1 849909 WZVIOFSPWODMMR-LMGFAJPXSA-N 488.337 4.393 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)cc1 891272 QBLLPRNGNDJISM-OAQYLSRUSA-N 495.601 4.076 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc12 910140 ROICBHYYTIIYPY-AREMUKBSSA-N 480.547 4.471 0 40 JIAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4ccccc4)nn32)c1 949749 NOPYCMRZCCNZJT-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)ccc1OCc1ccccc1 956690 MZVVURNQSDVWEH-XMMPIXPASA-N 474.586 4.491 0 40 JIAB O=c1oc2c(Br)cc(Br)cc2c(=O)n1-c1ccccc1C(F)(F)F 1107367 JGNQVAMBJVWVLC-UHFFFAOYSA-N 465.019 4.488 0 40 JIAB O=C(Nc1ccc(Br)cc1Br)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 1107855 FMUDKMHVRLFVEV-JTQLQIEISA-N 456.109 4.342 0 40 JIAB O=C(CSc1nnc2c3c4c(sc3ncn12)CCC4)Nc1ccc(Br)cc1 1250900 PGQNHJTUGYHDQN-UHFFFAOYSA-N 460.382 4.321 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1OC 2290546 DBDICWUVYFIQHW-UHFFFAOYSA-N 495.583 4.399 0 40 JIAB COc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)c(OC)c1 2415197 RSSWZXSQVMFOGT-UHFFFAOYSA-N 485.587 4.464 0 40 JIAB COc1ccc(Nc2nnc(SCC(=O)N3c4ccccc4NC(=O)C3(C)C)s2)cc1 2631018 ZNVSIHCXIHZXSL-UHFFFAOYSA-N 455.565 4.146 0 40 JIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1ccc(N2CCOCC2)cc1 2657382 MBWPSWVHMJMQOL-UHFFFAOYSA-N 457.486 4.127 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(Cl)cc3)c(=O)c3cc4c(cc32)OCO4)cc1 2688321 ZVADNFXJPCAVNG-UHFFFAOYSA-N 490.899 4.262 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)cc1 2716505 XZFQHIUVILFCMO-UHFFFAOYSA-N 476.504 4.218 0 40 JIAB O=C(COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1)NCc1ccc2c(c1)OCO2 3274761 GFQAJAJPYCKMRE-UHFFFAOYSA-N 473.407 4.046 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F)NCc1ccco1 3344837 JQRXCIMAQBXFIQ-UHFFFAOYSA-N 459.449 4.406 0 40 JIAB COC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccc(Br)cc1 6245326 UMYHQFHKQLTJKS-LEEZEASISA-N 488.378 4.324 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)c(=O)[nH]c12 8670893 LLQNPEYESAHQLS-AREMUKBSSA-N 462.557 4.414 0 40 JIAB aggregator O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)NCc1ccc(-c2nc3ccccc3s2)o1 8718579 AXPNRUJLNRNFQM-XMMPIXPASA-N 492.582 4.018 0 40 JIAB CC(C)N(C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 8727090 UQEIGSBTEJAFKQ-UHFFFAOYSA-N 456.539 4.471 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)cc2)cc1 8744686 HJCPHXKZTQFHJD-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1 8954815 JPGDQXRFIADXEE-UHFFFAOYSA-N 486.557 4.429 0 40 JIAB COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@H]2c2cn(C)c3ccccc23)CC1 9192403 NYSQRIGIPKXAOJ-LJAQVGFWSA-N 494.595 4.081 0 40 JIAB Cc1sc(NC(=O)CN(C)S(=O)(=O)/C=C/c2ccccc2)nc1-c1ccc(F)c(F)c1 9223597 ORZJDVIOLXCCBH-ZHACJKMWSA-N 463.531 4.268 0 40 JIAB COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(C)nc4c32)cc1OC 9266212 UUTZETUADQKWBJ-OAQYLSRUSA-N 454.490 4.230 0 40 JIAB CS(=O)(=O)N1CCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 9336212 BHENLJZJOHRTIC-UHFFFAOYSA-N 495.095 4.207 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(F)cc3)c3ccccc23)NC(=O)N[C@H]1C 9476764 YPUSBFKBEYAVFW-ZDUSSCGKSA-N 452.511 4.047 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N(CCc1cccs1)Cc1cccs1 9495270 SIVULUIVCRAZBD-UHFFFAOYSA-N 490.672 4.024 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCCCC2 9599763 VSRZDQKQQAOFDM-UHFFFAOYSA-N 497.642 4.454 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1 9694975 VCGRQYPKWICKIY-UHFFFAOYSA-N 466.968 4.091 0 40 JIAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)N1CCc2ccccc2C1 9955771 SHRXTKAULPVQQV-IBGZPJMESA-N 499.640 4.326 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Cl)cc2)cc1 10130608 XKAOXCPGKYFGCZ-VXKWHMMOSA-N 495.915 4.431 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)N[C@H]4CCCC[C@@H]4C)cc3)c(=S)[nH]c2c1 10274443 AKSLLWBSCXWJLN-YWZLYKJASA-N 465.575 4.202 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)c(C)c1 10446500 WYJYNVOUKOJMAO-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2cc(C)cc(C)c2)cc1OC 10449206 KFOMTZBWQRPKNP-UHFFFAOYSA-N 480.586 4.105 0 40 JIAB CCCCn1c(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c(=O)c2c1ncn2C1CCCC1 10582917 ISOHIAFMCIFPLY-UHFFFAOYSA-N 465.598 4.211 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2cc(F)ccc21 11726397 GGSQGUNXQCWVRU-ZNTNEXAZSA-N 461.584 4.024 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)CCc3c(C)c4ccc(OC)cc4oc3=O)CC2)c(OC)c1 11969716 FVKASYNVOZYBOV-UHFFFAOYSA-N 493.556 4.384 0 40 JIAB CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1OC 11972362 DIPXVOIGLFOSLE-WEVVVXLNSA-N 451.504 4.200 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC(=O)Nc3cccc(C)c3C)ccc2C)cc1 12556929 BSEYCDURMBDEGE-UHFFFAOYSA-N 465.575 4.090 0 40 JIAB COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 12662336 UCEGJTAQUBKYER-RJWMVNQGSA-N 454.567 4.019 0 40 JIAB biogenic COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3c(C)cccc3C)[C@H](c3ccco3)C2)cc1 12696438 AUJBVGQBCOUVAO-NRFANRHFSA-N 488.573 4.351 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C 12787637 XYESVSFYNILUHS-UHFFFAOYSA-N 481.983 4.140 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)N2CCCCCC2)cc1 12894199 LXXKSQOZGFUFKQ-MHZLTWQESA-N 495.620 4.162 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc(Br)cc2)cc1 12982135 ADAVSLOAGSSAGT-UHFFFAOYSA-N 467.385 4.081 0 40 JIAB CCc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)n2)cc1 12993762 LRORVZAFXTXUBV-UHFFFAOYSA-N 489.981 4.484 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2csc(COc3ccc(F)cc3)n2)N2CCCC2)c1 13010457 QRWAOGHNKDECMD-JOCHJYFZSA-N 455.555 4.437 0 40 JIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1 13023661 LZQRBGYBMLSZAL-YJBOKZPZSA-N 473.526 4.129 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(F)cc3)cc2)c1C 13055705 MLGMDGMCWGPZRE-QGZVFWFLSA-N 470.522 4.427 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 13056465 NTUUCPKBISNATH-UHFFFAOYSA-N 496.507 4.135 0 40 JIAB COc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1Cl 13112378 QUAIYQAVRYRBBM-SANMLTNESA-N 475.932 4.466 0 40 JIAB Nc1nc(CSc2nnc(Cc3cccs3)n2C2CC2)nc(Nc2ccc(F)cc2)n1 13116189 IZSXIDQRSJMLTK-UHFFFAOYSA-N 454.560 4.208 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3ccco3)o2)nc2c(Br)cc(Br)cc12 13164835 XTITUAUSSCPVDQ-UHFFFAOYSA-N 484.129 4.383 0 40 JIAB COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 13564431 XDGSYHUASAOXAU-DEOSSOPVSA-N 493.629 4.171 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3C)n2CC)cc1 13879600 UGOSXKCOCHRGGY-UHFFFAOYSA-N 468.579 4.401 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)C1 13949237 CGMBYLHDRJGVQW-ZIAGYGMSSA-N 477.435 4.461 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)n2)c1 14791632 LVWJVTPWNZDBIY-UHFFFAOYSA-N 466.968 4.283 0 40 JIAB C=CCN(C(=O)/C=C/c1cccc(OC)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 15544218 DTMJFPQXSKIOCM-MDWZMJQESA-N 454.573 4.455 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1nc2ccccc2s1 15646866 GASDIEGQZCZCDA-FQEVSTJZSA-N 455.605 4.448 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930961 FZYARELFVQOSBM-DNQXCXABSA-N 469.006 4.423 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(Cl)c1 19931681 ZOPJVRCTKZTDOR-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccccc1 20323529 PDIGATMELUBHSH-LVWGJNHUSA-N 453.907 4.133 0 40 JIAB O=C(c1cccc(-n2c(S)nc3cc(Cl)ccc3c2=O)c1)N1CCN(C2CCCCC2)CC1 21118024 WDVFYTWHNKJNSN-UHFFFAOYSA-N 483.037 4.418 0 40 JIAB CCOCCCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nc2ccccc2c1=O 21258807 ZBBIGSRYBMZKJT-UHFFFAOYSA-N 452.536 4.174 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1C 22537150 OPVYORWNTDHSPS-NRFANRHFSA-N 458.624 4.289 0 40 JIAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1 22699091 OWPZXLOEOXIGGR-UHFFFAOYSA-N 469.998 4.327 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)CC1 22792291 NPGQUHPYSGDNIM-XMMPIXPASA-N 484.644 4.404 0 40 JIAB Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc12 22998732 NJSDAOMOMHHMEN-UHFFFAOYSA-N 473.982 4.008 0 40 JIAB Cc1ccc2c(CSc3nc4ccccc4c(=O)n3CCCN3CCOCC3)cc(=O)oc2c1C 23552932 TZCJOPBYDGTLLG-UHFFFAOYSA-N 491.613 4.134 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(Cc2c(F)cccc2Cl)CC1 23955820 FRTIUSUGGGPTOR-UHFFFAOYSA-N 487.984 4.238 0 40 JIAB Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)n2)n1 25389205 SGHYIAKVUXMSBS-ASXFNGKXSA-N 471.001 4.415 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2)c2ccccn2)cc1OC 27582802 HOTRXBBCXHBAFF-UHFFFAOYSA-N 457.324 4.474 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1OC 27753072 UNXTXYIQAWDFIF-UHFFFAOYSA-N 489.601 4.106 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)C2)cc1 30849118 QQNJQHOXYLCUMU-BVAGGSTKSA-N 478.614 4.310 0 40 JIAB Cc1cccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)c1 32641188 JYQLZVNUZPIBQK-FUHWJXTLSA-N 469.401 4.172 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2cc(F)cc(F)c2)nc2ccccc2c1=O 32843079 VRLZGNIBONGUSH-UHFFFAOYSA-N 467.497 4.462 0 40 JIAB CCN(CC)Cc1nc(N2CCN([C@H](C(=O)OC)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1 35292596 JWAPOOSMCPGTHZ-QHCPKHFHSA-N 499.656 4.325 0 40 JIAB COC(=O)CCCCCCNC(=O)Nc1ccc(C)c(NC(=O)NCCCCCCC(=O)OC)c1 36398430 VIRGBHDLNHQAHG-UHFFFAOYSA-N 492.617 4.485 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)NCc4ccccc4)c3)cc2)cc1 49421842 OGXYSFRCYCCGMC-UHFFFAOYSA-N 454.530 4.051 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 57489197 GPRVHHYYKNJIQP-UHFFFAOYSA-N 459.499 4.465 0 40 JIAB O=C(Nc1n[nH]c(N2CCCCC2)n1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccco1 58382367 VQLDSRWHWGJROJ-UHFFFAOYSA-N 468.521 4.100 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccccc3C(=O)OC)c2c1=O 65113486 WKWLMFVTUQOODK-UHFFFAOYSA-N 458.518 4.090 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1ccccc1Br 67218191 QLGIUONGGDVUPV-UHFFFAOYSA-N 490.766 4.269 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(OC)c(O)c2)cc1 85877386 GDSMBUXQZXCNTB-INIZCTEOSA-N 460.438 4.329 0 40 JIAB biogenic CCCCOc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077308 HUMWHQLCZUNJEO-ZZNCGYIMSA-N 485.580 4.435 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1 107672601 RKSLLDGFGAUTNL-INIZCTEOSA-N 474.966 4.406 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918446 ZRZMJLCBJYFXJX-LJHIYBGHSA-N 472.578 4.440 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 138741505 NEURNJFVCZXCSQ-QGZVFWFLSA-N 481.346 4.446 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1Cl 139031454 ZGKAVBQJYYYGBJ-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2c[nH]c3ccc(OC)cc23)NC(=O)c2ccccc2)c(OC)c1 215697804 FZDGSSGIYYZDAL-YSMPRRRNSA-N 499.567 4.324 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 222425930 TZGISSIFXJMUTL-GRWJBRFTSA-N 493.357 4.233 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222862434 GXLXHTKQEIHQTL-AREMUKBSSA-N 472.566 4.254 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 222884279 NTYMSOMLMZIRPQ-NRFANRHFSA-N 477.399 4.169 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCc2ccc(C)cc2)cc1 222959437 SPFLDRQWLSBVDQ-NRFANRHFSA-N 490.600 4.297 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1 223196058 LZMKFKDDQFHDCP-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1F 223496617 MHICYEKPCUNKAW-HSZRJFAPSA-N 452.501 4.120 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)s1 223557877 SNSVOITWSBYSCR-OAHLLOKOSA-N 458.609 4.436 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)c1 224745028 OGRVBNQTICUKSU-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)cc1 224773140 OMKANERWGHABMQ-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)CC1 224882174 CHUJPGDFBKZJIK-UHFFFAOYSA-N 491.038 4.347 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224896710 ICFNZZFXHAXQEI-CYBMUJFWSA-N 462.877 4.278 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224930525 DPAKAFZDHLXBGA-AREMUKBSSA-N 478.564 4.378 0 40 JIAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)s1 225521179 DLTRFTYKYQFITO-UHFFFAOYSA-N 487.607 4.237 0 40 JIAB O=C(NCCSCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225544084 ZSXXQBANIWWGHN-MRXNPFEDSA-N 487.474 4.444 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 225649099 QCOVZPIQCWIUMW-LBPRGKRZSA-N 494.919 4.019 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 225757236 ZAYZOWDNIMJFCV-LJQANCHMSA-N 482.602 4.469 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCCN(CC(=O)N4CC(=O)Nc5ccccc54)[C@@H]3C[C@H]21 257245243 IOQYUXFYSIQVSX-BLMQUHDUSA-N 496.007 4.407 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C[C@H]1Cc1cccc(F)c1 257250807 JOCDBAOFSNPBHS-HSZRJFAPSA-N 473.552 4.055 0 40 JIAB COc1ccc([C@H]2CN(C)[C@@H]3CCN(C(=O)c4ccc(Cc5ccc(F)cc5)nc4)C[C@H]23)cc1 257287485 PQESAIAZWILWRX-ZONZVBGPSA-N 459.565 4.380 0 40 JIAB O=C(CN1CCN(c2ccccc2)CC1)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 408549048 WDJOCQHUSURYNS-UHFFFAOYSA-N 488.657 4.318 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCO4)c(Cl)c2)cc1 408590394 HAEKFKKTQHEIQU-UHFFFAOYSA-N 488.949 4.238 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1 408669504 WGZKCNMFSNJREG-OAQYLSRUSA-N 480.561 4.185 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409057223 JERLHFITLGKBJJ-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409108670 YHKOCUHKLJYHRQ-SCVIVROUSA-N 472.357 4.233 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409347426 MDUFILZPAOYRHW-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c1OCC(=O)O 409357296 IHDYYVIVMSPGSI-ZDLGFXPLSA-N 475.906 4.121 0 40 JIAB CS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2-c2ccc(F)cc2)cc1 519113269 SBXUVUXFLYQOJG-UHFFFAOYSA-N 455.536 4.299 0 40 JIAB O=C(N[C@H]1CCCN(C(=O)c2ccccc2)C1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 1115958695 DXHTURLXJNEISA-UNMCSNQZSA-N 477.540 4.070 0 40 JIAB CCN(CC)C(=O)CN1CCC[C@]2(C[C@@H](O)[C@H](c3ccccc3)N(Cc3cccc(Cl)c3)C2=O)C1 2037879100 SGLHQNOTOLRKOT-XDIPAPSNSA-N 498.067 4.125 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc(OC)c1OC 920168 JJMOSCVJKDLIOI-UHFFFAOYSA-N 463.987 4.483 0 40 JIAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1 931181 TUKYWZJSGSADQY-QHCPKHFHSA-N 460.534 4.377 0 40 JIAB CCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21 938468 WQRSKPSRAWUWKZ-FQEVSTJZSA-N 484.354 4.376 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 1373489 GNWZHNOBDUBNLE-UHFFFAOYSA-N 460.582 4.179 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)c1ccccc1)CC2 1665643 XTSSXTWGEJTWBM-HXUWFJFHSA-N 461.514 4.166 0 40 JIAB biogenic CCOc1ccc(NC(=O)c2cc(C(=O)O)c(C(=O)Nc3ccc(OCC)cc3)cc2C(=O)O)cc1 1738177 YZIVMOLUBOHIAC-UHFFFAOYSA-N 492.484 4.385 0 40 JIAB COc1cccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(CCc3ccccc3)C2=O)c1 1785646 NTPFVSFTJXFNJX-UHFFFAOYSA-N 460.559 4.129 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccccc1C(F)(F)F 1946961 AQSGPLQZGZEAPU-UHFFFAOYSA-N 468.387 4.302 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 2636682 HAEIJPYSFGHDPI-UHFFFAOYSA-N 473.529 4.125 0 40 JIAB O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4374464 CDPOFXVLELFQGF-BPQIPLTHSA-N 498.347 4.226 0 40 JIAB COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)ccc1OC(F)F 6144179 YEESGJKWEGDVTQ-YCRREMRBSA-N 481.502 4.206 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)cc3)c2=O)OCO4)cc1 8594398 RFZRDFRJJPOIKG-UHFFFAOYSA-N 471.513 4.298 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)o1)c1ccc(F)cc1 8843957 IHMKGFOBFVCCNT-UHFFFAOYSA-N 475.567 4.415 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2CCCC[C@H]2C)s1 8912491 CEBXOPJWGPNOOW-NVXWUHKLSA-N 456.655 4.459 0 40 JIAB C[C@H]1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c2ccccc2S1 9011220 SHUHPMTXDHFXLM-INIZCTEOSA-N 490.537 4.150 0 40 JIAB C[C@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9069873 FMHHBBPXARYIHW-AWEZNQCLSA-N 497.038 4.249 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(Br)cc1 9315456 BOLDAAFRPATHTG-UHFFFAOYSA-N 497.411 4.040 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)CC1 9340577 AUBQABOPVGYEQZ-UHFFFAOYSA-N 460.530 4.364 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)CC2)c1C 9356093 JQJFWIZJWCVLNU-UHFFFAOYSA-N 477.630 4.232 0 40 JIAB O=C(c1csc(-c2cccs2)n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9446149 VSWRCYHKESDPPL-UHFFFAOYSA-N 484.006 4.033 0 40 JIAB COc1cccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2OC)c1 9461846 RPFPDYHPKGLFSU-XYGWBWBKSA-N 488.565 4.322 0 40 JIAB COc1c(C)cc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)c(C)c1C 9707424 BKHLTROGBHYUKP-UHFFFAOYSA-N 463.559 4.429 0 40 JIAB CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1cccs1)C(=O)c1ccccn1 9720349 KPAALNHOJOSAGI-HSZRJFAPSA-N 451.592 4.378 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1nc(-c2ccc(Br)cc2)cs1 10042469 WIFJSJFEBQKCSX-UHFFFAOYSA-N 461.293 4.097 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(C)c(C)c1)S(C)(=O)=O 10337802 IJOXYUCSSVICMI-IBGZPJMESA-N 459.612 4.017 0 40 JIAB CCN(Cc1cc2ccc(C)c(C)c2nc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 10431396 QPXSPYOVYILXCQ-UHFFFAOYSA-N 463.969 4.012 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11122717 WABMOUPGHANKIA-UHFFFAOYSA-N 490.965 4.302 0 40 JIAB COc1cc(CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc(OC)c1 11386668 OBVJBOAIDAZXFF-UHFFFAOYSA-N 456.720 4.234 0 40 JIAB Cc1nc(SCC(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)n(CC(C)C)c1C 11395453 XYAWXFMXSPRJJH-ODLFYWEKSA-N 490.626 4.240 0 40 JIAB O=C(Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)c1ccc(Br)o1 11855997 MGDSBGCQSKCMJA-UHFFFAOYSA-N 486.351 4.171 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)N1CC=C(c2ccccc2)CC1 12549248 ZIYRMBUDXYMRPM-UHFFFAOYSA-N 471.648 4.054 0 40 JIAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 12555148 PDGWJCQNFPWYIB-UHFFFAOYSA-N 457.987 4.009 0 40 JIAB CCOc1ccc(OCCn2c(CN3CCOCC3)nc3scc(-c4cccs4)c3c2=O)cc1 12614031 HXFLYKNSUPJVGH-UHFFFAOYSA-N 497.642 4.496 0 40 JIAB C[C@H](Sc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(N2CCCCC2)cc1 12638133 DQCLESRQAPAIGR-UGKGYDQZSA-N 484.670 4.167 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NCC(=O)N2CCCc3ccccc32)c1 12661038 JPTFJBMBDTXGBO-UHFFFAOYSA-N 484.666 4.099 0 40 JIAB COCCn1c(S[C@H](C)C(=O)NC[C@@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O 12752786 AGAAXBBSDWTPOX-RHSMWYFYSA-N 459.637 4.122 0 40 JIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12894052 BQFXKHROSHXZMC-UHFFFAOYSA-N 470.353 4.294 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)N1CCCC1 13026820 QBWJZPOZNYKHDY-RUZDIDTESA-N 499.677 4.215 0 40 JIAB CCc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 13028942 YVVLUDQVLWAGBO-RUZDIDTESA-N 473.577 4.272 0 40 JIAB CCN(C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 13149215 VRIQKXPBGNSKCX-DSQUVOCVSA-N 451.032 4.310 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cccc(Cl)c2)cc1 13670014 VABOVHKILMNTNJ-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCc1c(F)c(F)c(F)c(F)c1F 14642806 ROJWRCHXMWCCAG-LURJTMIESA-N 478.222 4.099 0 40 JIAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1)N1CCOCC1 17201530 MVRWIVLZMFIBEM-QPLCGJKRSA-N 477.611 4.459 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 17823338 IQANBQZPCZJZSR-IYBDPMFKSA-N 478.998 4.111 0 40 JIAB COc1cc(CN(C)C(=O)CSc2nnnn2-c2ccc(C)cc2)ccc1OCc1ccccc1 18278540 XURSIJPTSSNJTB-UHFFFAOYSA-N 489.601 4.309 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)c3cccc(F)c3)C2=O)cc1 18286299 WSLQEZFOHMORCZ-DEOSSOPVSA-N 460.505 4.241 0 40 JIAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1OC 20457401 KHGBZRUBWVDDSA-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20481017 DWCUWZNYWGMIFP-LJQANCHMSA-N 469.434 4.284 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 21140485 QIZJCMYKOUUWCQ-WBVHZDCISA-N 497.617 4.035 0 40 JIAB CN1CCN(CCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)C1=O 22463214 OCDYNPAUUKDNOR-UHFFFAOYSA-N 486.085 4.318 0 40 JIAB in-man CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCN(CC)CC)c1 23557133 UBOBKUWLASFMCP-UHFFFAOYSA-N 452.624 4.422 0 40 JIAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)C3CCN(c4ccc5nnnn5n4)CC3)sc2c1 24589998 OIURNRKBFGUIMQ-UHFFFAOYSA-N 498.616 4.196 0 40 JIAB C[C@H](NCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 24985072 URPVCNAFVIIMRI-HTAPYJJXSA-N 491.569 4.458 0 40 JIAB CCOC(=O)N1CCN(Cn2nc(-c3ccccc3)n(-c3ccc(C)c(C)c3)c2=S)CC1 25314962 CTHZGMFHPJBJSH-UHFFFAOYSA-N 451.596 4.419 0 40 JIAB CCOC(=O)C1=C(COC(=O)Cc2coc3ccc4ccccc4c23)NC(=O)N[C@@H]1c1ccco1 27328027 AFWUNQGLFPLKAH-XMMPIXPASA-N 474.469 4.136 0 40 JIAB CCCN(CCC)C(=O)c1ccc(CNC(=O)C[C@@H](NC(N)=O)c2ccccc2Cl)cc1 27940578 LUSFVQJPRLQJCQ-OAQYLSRUSA-N 458.990 4.018 0 40 JIAB Cc1cc(C)n(Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2)n1 27970910 CAXCECBOSYDVPW-UHFFFAOYSA-N 467.576 4.058 0 40 JIAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCC(NS(=O)(=O)c2cccs2)CC1 32865327 MWUUPNBIWHBMHW-GFCCVEGCSA-N 495.976 4.190 0 40 JIAB Cc1ccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc2c1 33026230 FEPUZDWRMJMYFQ-UHFFFAOYSA-N 455.536 4.235 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 33153757 UASDZXVRXCYWIO-RBBKRZOGSA-N 491.613 4.217 0 40 JIAB CCOC(=O)c1c(NC(=O)CCN2CCN(C)CC2)sc(C)c1-c1ccc(Cl)cc1 35586328 VEXYGAZZKCWFSI-UHFFFAOYSA-N 450.004 4.130 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccc(F)cc3)n2)cc1 35683004 PDRPCDBXCYJZIU-NRFANRHFSA-N 492.576 4.144 0 40 JIAB COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(Cl)cc5)c(=O)[nH]c4c3)n2)c1 38487747 CTHDTHYUEIBHGC-UHFFFAOYSA-N 490.903 4.126 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 41089695 XJHPGUHWGSEISS-UHFFFAOYSA-N 464.503 4.319 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44874500 RZGNYVQRYZTTHH-LJQANCHMSA-N 478.058 4.105 0 40 JIAB CC(=O)Nc1ccc2c(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc(=O)oc2c1 57713418 JBSPNHRROUNCPC-UHFFFAOYSA-N 459.468 4.088 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(Nc3ccc(NC4CCOCC4)cc3)c2c1C 58280805 GSTCVRUDJVVMFY-UHFFFAOYSA-N 453.612 4.475 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)ccc1O 58865497 QYJSNYPODAXVRW-SJJVXOANSA-N 466.562 4.033 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 59677920 HFJJOKZHQGHDNB-LJJBLSSYSA-N 464.562 4.061 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 61999510 BEBJGIOVLZEART-GSHUMDDJSA-N 469.566 4.071 0 40 JIAB biogenic CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)nc1O 64774839 AULRMFIRHLXKBH-UHFFFAOYSA-N 461.906 4.034 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)c1 67218246 XQSIPZNSJAHTGX-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c(C)c1 67219493 OUKGODGBLLDYBL-UHFFFAOYSA-N 477.542 4.423 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292279 YKMNSNFGKMJLRL-UEAMBXKFSA-N 457.324 4.345 0 40 JIAB O=C(Nc1c(Br)cccc1Br)c1c(O)c2cccc3c2n(c1=O)CC3 100326480 MFDMYJNXSWKWLD-UHFFFAOYSA-N 464.113 4.041 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccco1 100843577 QBMOWYYXFKRTOK-NSGFZQDZSA-N 484.986 4.361 0 40 JIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 216453947 RIZKSRIPQFJUDF-JOCHJYFZSA-N 488.537 4.440 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1)c1ccccc1 222766209 PNWWQOKOKYHROY-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl 222781120 TXFYMWGUBVMAII-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCCOC(C)C)cc1 222998619 DKSGDUYSNCYFQZ-IBGZPJMESA-N 461.002 4.240 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2cccc(Cl)c2)N1CCCN1CCOCC1 223175389 NLXGNMANLDSNGV-DNQXCXABSA-N 482.053 4.221 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223770238 ZVNRAJKVICYMEH-OAHLLOKOSA-N 473.422 4.467 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2c(C)cccc2C(C)C)S(C)(=O)=O)cc1C 224858484 XFDDMZYQVFCPNH-UHFFFAOYSA-N 460.640 4.477 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1Cl 225238328 RSLYKRRPLNRGAI-FCHUYYIVSA-N 469.998 4.144 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCSc2ccc(Cl)cc2)s1)c1ccccc1Cl 225255599 GLPBFWXRWFDHHG-UHFFFAOYSA-N 489.431 4.168 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225417672 VGSZMTVOJLMMSM-VXKWHMMOSA-N 485.635 4.021 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 225447513 YAJZFHHGSVBEEY-UHFFFAOYSA-N 493.010 4.294 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCC(=O)N2 257232041 GJEUZMXLKLNQLQ-AZIXZEHSSA-N 475.633 4.046 0 40 JIAB Cc1n[nH]c(C)c1NC(=O)CN1CCCC[C@H]1c1nc(N(C)C)ncc1-c1cccc(Cl)c1 257295169 QXGGEJFVKVMNLZ-FQEVSTJZSA-N 468.005 4.369 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccc(F)cc2)cc1 260822916 CGXJCNZPNWGZOL-LJQANCHMSA-N 452.551 4.303 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1F 408561473 SWEMTZHMNBOLAX-UHFFFAOYSA-N 472.494 4.049 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408642617 PFOYVBDNRQBDGE-HKUYNNGSSA-N 454.482 4.002 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408648844 KJFMOLLRQLVYKU-BJZITVGISA-N 456.901 4.140 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)c1C 408674348 ZFNGKRNCWOUCGK-BGACZQCLSA-N 474.557 4.188 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c2)cc1 408674906 MDSPNDNEZCRXMX-UHFFFAOYSA-N 497.573 4.170 0 40 JIAB COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O 408876088 JHUOPTXFFPTEHK-SXGWCWSVSA-N 465.300 4.272 0 40 JIAB O=C(CN1C(=O)N/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)Nc1ccc(Cl)cc1 409008804 IOFATCWWYFVPME-UNOMPAQXSA-N 499.752 4.425 0 40 JIAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)C(C)C)c1 409062357 SLDIERKMJQPTNO-HXUWFJFHSA-N 455.559 4.121 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)cc1 409130946 IWRZXJVHRWIRIS-UHFFFAOYSA-N 479.602 4.215 0 40 JIAB CCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(-c3ccc(C=O)o3)cc2)ccc1Cl 409183980 VJFGUGRUWLUEJE-UHFFFAOYSA-N 455.850 4.385 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Br)c(Cl)c1 409200663 JJZWJEISHXZXPR-CHHVJCJISA-N 495.738 4.476 0 40 JIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 503175745 MWWYSCQAJFBQDA-JMDSQGQESA-N 480.564 4.433 0 40 JIAB CC[C@@H](C)[C@@H](C(=O)N(CCCOC)C[C@@H]1CCCN2CCCC[C@H]12)N1Cc2ccccc2C1=O 524729509 WIXVYKSVBQAITI-CATZXFIYSA-N 469.670 4.187 0 40 JIAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCC[C@H]1c1nc2ccccc2[nH]1 524732589 QKLGCYZXJFUTHF-OZXSUGGESA-N 477.524 4.041 0 40 JIAB Cc1cnn(CCOc2cccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)c2)c1 585272164 QGJRVTPCIBYLQU-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB CC(C)c1nnc(CCC(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)o1 643563106 VBUJMBQMDJRDTF-UHFFFAOYSA-N 496.652 4.388 0 40 JIAB CCCc1cc(C(=O)N2Cc3ccccc3N(C(=O)CC)CC[C@H]3CCC[C@@H](C2)N3C)no1 643578529 XUBNKWTWUKMQJO-RTWAWAEBSA-N 452.599 4.269 0 40 JIAB O=C(NCc1ccncc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584547 QCPVNUBZTNPWIO-UHFFFAOYSA-N 457.578 4.107 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(F)cc2)SCC3)cc1 755453 ZPZBLSYJAMQVCU-UHFFFAOYSA-N 457.552 4.149 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(C)cc1 873219 TVDPEFHQWXKNTP-UHFFFAOYSA-N 459.531 4.155 0 40 JIAB COC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc2c1CCCC2 1891287 YJCNFTOFXZUCSJ-UHFFFAOYSA-N 479.587 4.273 0 40 JIAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 2663254 KBCKXMHJOSGEGJ-HNAYVOBHSA-N 463.563 4.397 0 40 JIAB CSc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)c1 2693947 OYECVUZKXXRKJW-UHFFFAOYSA-N 482.008 4.121 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(C)c2C)nc2c(c1=O)SCC2 2719817 OKQAHTOOTKKARY-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(OC)c2)s1 2720726 YTDZJEVVEKBSBI-UHFFFAOYSA-N 492.586 4.020 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3-c3ccccc3)n2N)cc1OC 3530561 VZBXTCHBASLOSJ-UHFFFAOYSA-N 461.547 4.074 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCSc1ccc(Cl)cc1 8855636 OYDSWKYREPPTKX-UHFFFAOYSA-N 479.989 4.044 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NCc4ccccc4OC)n3C)cc2C1 8981136 IPYDMCOCBARZPD-HNNXBMFYSA-N 456.637 4.476 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Br)cc1F 9055709 DMPHGCKRLZNPCT-UHFFFAOYSA-N 497.276 4.184 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cc(Br)ccc3O)n2C)cc1Cl 9226018 JWZJAZAHXAZMNN-UHFFFAOYSA-N 483.775 4.343 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccccn1 9339258 DXTQYLKTPWLXBX-LJQANCHMSA-N 475.570 4.316 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl 9525811 DZWUXZLPIVEYLR-UHFFFAOYSA-N 480.753 4.001 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3cccc(OC)c3)ccc2OC)cc1 9540587 KOPWVIFLZZNJPW-VGOFMYFVSA-N 468.531 4.165 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)NCc2ccco2)cc1OC 9562207 MFCXHPODDLIYPG-ACCUITESSA-N 487.512 4.022 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(C)cc(C)c1 9601363 BGHJVYBWUAUDMD-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CCC(=O)NCCN(C)C)c1 9614605 YOPHXLNMOHBRGJ-GDLZYMKVSA-N 496.611 4.457 0 40 JIAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 9620629 AELPXBUPIJHGAQ-RUZDIDTESA-N 487.503 4.457 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)N4CCc5ccccc54)cc3C2=O)cc1 9715990 FHDRZAYIEBJJPJ-KRWDZBQOSA-N 484.508 4.021 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3ccc(OCc4cn5ccccc5n4)cc3)cc2)CC1 9749698 RJPGOSMUCMIQQT-UHFFFAOYSA-N 455.562 4.308 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1Cl 9972037 SKTLIHCGTHEHRH-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1 10015506 SYNFGYWWTIUPSL-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 10109533 BTLZRIIUPOMJGI-CUBQBAPOSA-N 471.557 4.369 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccccc2)cc1 10110248 VXXXQLGWMOGNAI-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB Cc1cc(C)cc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 10272491 KQRKQNUOMXTGTC-AREMUKBSSA-N 475.545 4.361 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300337 SVKRNIAHSZIVRG-UHFFFAOYSA-N 460.596 4.000 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 10330958 SRBBMLYDCVZONE-FQEVSTJZSA-N 479.602 4.027 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCS(=O)(=O)Cc2ccccc2)sc2c1CC[C@H](C)C2 10687004 PHQODTNBTFNJLA-INIZCTEOSA-N 463.621 4.383 0 40 JIAB Cc1ccc(C)c(NC(=O)Cc2nc(COC(=O)CCC(=O)c3ccc4c(c3)OCCO4)cs2)c1 11159253 HMCRLGHIMGZRGA-UHFFFAOYSA-N 494.569 4.419 0 40 JIAB C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)C12CC3CC(CC(C3)C1)C2 11775278 QSFKFVYCBRULLS-NSDYXAQKSA-N 476.547 4.081 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1 12194254 WXNNOBVHJHDBNU-UHFFFAOYSA-N 499.337 4.174 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc(Br)ccc2Cl)CC1 12342356 QGJBPPJYBPYYGD-UHFFFAOYSA-N 480.790 4.283 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@@H]2c2ccc(Br)cc2)cc1 12361456 GHSFFYGBAJYHTB-NRFANRHFSA-N 459.365 4.247 0 40 JIAB CN(C)c1cc(Cl)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1cccc(CCc2cccnc2)c1 12414006 SHQLWECHAXGTCO-UHFFFAOYSA-N 487.025 4.089 0 40 JIAB CCN1CCN(c2ccccc2NS(=O)(=O)c2ccc(Br)cc2Cl)CC1 12508044 YHWRYDLSFLHQDH-UHFFFAOYSA-N 458.809 4.045 0 40 JIAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3ccccc3C)c(=O)[nH]c2c1 12644827 CJEVFFAVONICKE-UHFFFAOYSA-N 456.498 4.416 0 40 JIAB O=C([C@H]1CN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)c2ccccc2O1)N1CCCCC1 12907171 FURRAZBAEWNLDZ-RUZDIDTESA-N 456.546 4.170 0 40 JIAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1ncc(Cc3ccc(OC(F)(F)F)cc3)s1)CS2 12923847 HITVRGDCDZQXPK-KBXCAEBGSA-N 457.499 4.025 0 40 JIAB Cc1nc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cs1 13001018 OPOUQINQJLXHLS-UHFFFAOYSA-N 482.933 4.268 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)c3ccc4c(c3)OCCO4)cc2)cc1C 13015221 APNGIAZHSDQWBB-UHFFFAOYSA-N 467.543 4.161 0 40 JIAB CC(C)CC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083438 KSINKBOZJLSVLC-GOSISDBHSA-N 450.587 4.025 0 40 JIAB C[C@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)o1 13115461 JIMAVCYIIZBAAT-KGLIPLIRSA-N 456.499 4.205 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3sccc23)cc1 13164836 XRPFJYCSGRXZNJ-UHFFFAOYSA-N 476.649 4.375 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1 13507114 ATWLBNPUQSGYPB-AREMUKBSSA-N 489.572 4.160 0 40 JIAB CN(c1ccc2sc(C(=O)NC3CC3)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584506 QBOUJWNBRXERAS-UHFFFAOYSA-N 465.394 4.381 0 40 JIAB Cn1c(CCNC(=O)c2ccc(Cl)nc2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 13688293 HWUCNGAUCGVUBV-UHFFFAOYSA-N 468.344 4.500 0 40 JIAB Cc1cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 13749474 GWYGKQNBMRGQNM-GOSISDBHSA-N 456.391 4.205 0 40 JIAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(NC(=O)C(C)C)cc3)s2)CC1=O 13944554 PLYAAKFHMPNUNL-SFHVURJKSA-N 477.590 4.468 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2C)cc1C 14155527 QWIDBNOLRYMPRS-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 14276860 VAQDMUMTSJYYME-UHFFFAOYSA-N 488.613 4.061 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 14358956 PKRBOLLDVFJIKZ-GOSISDBHSA-N 458.605 4.090 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCO4)s2)c1C 16615040 UPNFFTLKDDVIAV-UHFFFAOYSA-N 457.537 4.068 0 40 JIAB O=C(Nc1ccccc1)c1ccc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cc1 16694830 NVENURDPVXVZQE-UHFFFAOYSA-N 476.023 4.160 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1 17245462 KVOFZJBMERZXMU-MRXNPFEDSA-N 471.604 4.492 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(S[C@H](C)c3nnc(-c4cccs4)o3)nc2c1 17742846 JPVAZQFNYYQVGB-UKRRQHHQSA-N 498.586 4.327 0 40 JIAB C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc(-n2ccnc2)cc1 18048737 LJADNNHLTDWCNC-KRWDZBQOSA-N 464.522 4.303 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)c(C)c2)o1 19928519 BDVWZHANAKOPHN-UHFFFAOYSA-N 464.341 4.459 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)S(C)(=O)=O 19937767 FZYIAXQAKXJHQD-UHFFFAOYSA-N 451.759 4.450 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1)S(C)(=O)=O 20111614 FVWBIGLTUDPLFO-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1 20241821 XBRKPLDXIHRGOH-UHFFFAOYSA-N 457.574 4.433 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 20451623 QDNWAYDYAHDCCP-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2Cl)cc1 20482433 VKHSHRKGIMBMHA-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 20637626 SCEUGDRPLYRZME-YADHBBJMSA-N 451.523 4.191 0 40 JIAB O=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20767686 YKNYSDDMVUXQEY-UHFFFAOYSA-N 484.625 4.182 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)N2CCOCC2)o1 23110144 FWUVYZXVBYTPFO-OAQYLSRUSA-N 456.974 4.354 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N(C)[C@H](C)c3cccs3)c2c1C 24528312 PEFKVMXLMAASLH-OAHLLOKOSA-N 460.625 4.268 0 40 JIAB COc1ccc(/C(NCCc2c[nH]c3ccccc23)=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 25182201 NTTAKYVQBZDAOD-QPLCGJKRSA-N 494.551 4.311 0 40 JIAB COC(=O)c1cc(Nc2ncnc3c2cnn3-c2ccc(Cl)c(Cl)c2)cc(C(=O)OC)c1 28406075 LVSQTJYRBFPMQX-UHFFFAOYSA-N 472.288 4.439 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2cc(-c3ccccc3)nc(C(=O)Nc3ccc(F)cc3)c12 32616645 WWVPFWFXYSLVGZ-LJQANCHMSA-N 464.522 4.158 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)[C@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 32678758 FCTZOKMACCURIP-REWPJTCUSA-N 482.024 4.297 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(OC)c(Br)c3)C2=O)o1 33547618 ZDKOICDFHFCFDH-OVCLIPMQSA-N 452.282 4.074 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2OC)c(OC)c1 35802807 LKCHWBLYNORGKO-DSBYRVASSA-N 455.551 4.230 0 40 JIAB biogenic Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)c(C)c1 35982166 CFQJYANOZLREKD-KAYWLYCHSA-N 466.585 4.165 0 40 JIAB biogenic CC[C@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 37021539 WBTWFRRDTVAMLV-NTKDMRAZSA-N 479.602 4.361 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(Cl)c3)c2=O)cc1C 57427082 CCATXKJAANQSPU-UHFFFAOYSA-N 467.978 4.206 0 40 JIAB O=C(CCCNC(=O)NC1CCCCC1)NC1(c2noc(C(F)(F)F)n2)CCCCCC1 58014347 JKOONRZKNKUCST-UHFFFAOYSA-N 459.513 4.166 0 40 JIAB O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccc(-n2ccnc2)c(Cl)c1 62591919 OHKMJPCBXNUVMR-UHFFFAOYSA-N 472.730 4.027 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(SC)c3)n(Cc3ccco3)c(=O)c21 64817485 YKZXNOCETWRGFU-UHFFFAOYSA-N 469.592 4.015 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(C)c3C)Oc3cc(C)ccc32)cc1 64986390 PTZAGVOPZUGXQD-DEOSSOPVSA-N 466.559 4.215 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4)c3N)c(C)o2)cc1OC 65113652 UDTOEHVRYPDHOJ-UHFFFAOYSA-N 482.928 4.185 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3Br)c2=O)c1 67217898 RRAYZZITNQHRDD-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)NCc2nc3ccccc3[nH]2)cc1 72332446 ZJVREMNTUHOHCL-HYARGMPZSA-N 460.921 4.312 0 40 JIAB CCOc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)ccc1O 96114140 GDOWRVRYTAKZNB-MRXNPFEDSA-N 460.438 4.417 0 40 JIAB biogenic O=c1cccc2n1C[C@H]1C[C@H]2CN(c2nc(Nc3ccc(Cl)cc3)nc(N3CCCCC3)n2)C1 100165394 ZPYBVPBEQFEVHK-ROUUACIJSA-N 478.000 4.044 0 40 JIAB CCOc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5cc(C)cc(C)c5)C(=O)[C@@H]43)c(C)o2)cc1 101110797 MVRHZBKTUJRLPH-FCHUYYIVSA-N 459.506 4.159 0 40 JIAB CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1 101968697 KNBGYUXCXDOOSX-MSEWRSJXSA-N 463.530 4.408 0 40 JIAB Cc1nc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)n([C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 106144292 RCEVWIVKFZVHBZ-NBOOPKSLSA-N 451.539 4.188 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)OC)C[C@@H]1C[C@H]3O 123340169 RFZCMKPXTUDQSE-DXYVEPJISA-N 480.642 4.328 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 215238274 ICCFNEHFARWOSG-KPSZGOFPSA-N 463.895 4.331 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 222722069 KLVHHXVGXCCMEG-CQSZACIVSA-N 453.366 4.107 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223064027 KKYPFVPQGMWQII-RRPNLBNLSA-N 456.586 4.164 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(C)ccc1C)S(C)(=O)=O 223563469 MIYHUNVIADBRAL-JOCHJYFZSA-N 454.592 4.196 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(C)cc2)cc1OC 223717158 OCINZRQDDPVJQN-HXUWFJFHSA-N 482.602 4.127 0 40 JIAB COc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@@H](C)C(=O)NC2CCCC2)c1 224036886 QXFXNTLHHXZYCF-NRFANRHFSA-N 452.595 4.475 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 224259369 LMQYTBCGMFBIST-UHFFFAOYSA-N 458.349 4.128 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1NC(=O)C(C)C 224510059 IINUBYRPNLYOHT-UHFFFAOYSA-N 487.603 4.327 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 224610992 QLVQSJWBYSQMCD-RUZDIDTESA-N 478.564 4.379 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NC1CCCC1 224703849 XQWRLHSLIDCEBX-QGZVFWFLSA-N 489.410 4.313 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224957844 RQXRRCJUWFDOOM-XMMPIXPASA-N 471.601 4.422 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cccc(Cl)c1C 225326113 JIKSUNUCWPYYSF-UHFFFAOYSA-N 450.988 4.403 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225422401 WBCBDSFQZCPCAS-FCHUYYIVSA-N 499.662 4.195 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226052045 XMCRYYALRLYJCR-UHFFFAOYSA-N 470.595 4.042 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2ccc3ncccc3c2)C1 257257989 KRXRECYCSZWVFB-QHCPKHFHSA-N 459.590 4.041 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)C2(Cc3ccccc3)CCN(C)CC2)C[C@]12CCCCC(=O)N2 257290362 QCQYAHNZRLHBQW-SETSBSEESA-N 489.660 4.005 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)n1 257299966 RSIUSQKNMCZFIB-FQEVSTJZSA-N 465.561 4.081 0 40 JIAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@]2(C[C@@H](Oc3ccccc3Cl)CO2)C1 257320359 VWLQKLBYKSEKTK-NLFFAJNJSA-N 451.954 4.428 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408549545 ZTXKOPSESFLGNT-KRWDZBQOSA-N 451.548 4.268 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2C)CC1 408558888 KMNJODRYNDFYLX-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585139 BEKWSCLJSKILNE-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408658152 HXOPRKBYQSNQKT-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cccc2ccccc12 408670970 XVVQEWSSUDLFTK-VXKWHMMOSA-N 454.482 4.091 0 40 JIAB COc1ccccc1NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408672843 XLLYLMRRCHTYEI-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@H]1c1ccc(OC)cc1OC 408992892 UXCBWKGVQOHKRO-QFIPXVFZSA-N 456.564 4.483 0 40 JIAB CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409003643 JCMZATVOZQMSRQ-UHFFFAOYSA-N 476.595 4.065 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)cc1 409116708 KBBSXLLYLLDCCJ-UHFFFAOYSA-N 487.422 4.421 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OCC 409241143 RNTRSXVDBQLULC-YBFXNURJSA-N 472.925 4.082 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 409355583 COSAUHTUFCTCSI-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB COCCN1CCCCN(C(=O)c2ccc3c(c2)OCO3)[C@@H](CC(C)C)COc2ccccc2C1=O 643584347 NJENZHUTSZNIQG-QFIPXVFZSA-N 496.604 4.234 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2 793197 KJGAADUUMLYDRL-ORAYPTAESA-N 474.395 4.253 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1 894715 QJWMEYZJFZQLRU-AREMUKBSSA-N 462.557 4.332 0 40 JIAB COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 918880 CXZYYHXKEBEYKZ-UHFFFAOYSA-N 488.562 4.137 0 40 JIAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(F)cc2)cc1 1335146 HLNWJDOZDFOCRH-UHFFFAOYSA-N 494.544 4.138 0 40 JIAB COc1ccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc(Br)c2)cc1 1510953 ZDRACOUWYIGLDM-UHFFFAOYSA-N 479.330 4.401 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)cc1 3220608 WBAAXHOJXHVPOC-UHFFFAOYSA-N 477.565 4.205 0 40 JIAB aggregator COc1cc(OC)cc(C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2C)c1 3223798 CYNJUSGFUCVHET-UHFFFAOYSA-N 458.514 4.264 0 40 JIAB COc1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)cc(OC)c1OC 3277558 DOBAGQNHHSANAI-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 3303038 URBABLRANRWSKO-LJQANCHMSA-N 492.597 4.180 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)c3ccc(C)cc3)o2)c1 3427675 KJQNZDVYBYOOKN-MRXNPFEDSA-N 459.593 4.439 0 40 JIAB O=C(OCc1nnc(-c2ccccc2Br)o1)c1ccc(OC[C@H]2CCCO2)cc1 3439656 CLIFNXNWXHBJIO-MRXNPFEDSA-N 459.296 4.414 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3ccccc3n2)cc1 3477258 OVXVNJQOMIKWSD-UHFFFAOYSA-N 461.543 4.413 0 40 JIAB CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC)[C@@H](OC)[C@H]1OC 5063438 BVYAJDHLPIZSND-FXGKLIOSSA-N 478.585 4.411 0 40 JIAB O=C(/C=C/c1ccccc1)O[C@@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21 5223962 YMNWZTLIICAIHI-DOKMFRLSSA-N 470.562 4.488 0 40 JIAB biogenic COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)c1 8601107 RPSNSRJGHSUUMC-DEOSSOPVSA-N 481.574 4.267 0 40 JIAB COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)oc12 8721988 HRYLPUIGSFVWPD-NDEPHWFRSA-N 469.493 4.117 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1cc(C(F)(F)F)ccc1N1CCCC1 8725898 JXYJIINDWYSWRS-UHFFFAOYSA-N 480.575 4.359 0 40 JIAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 8772693 QCPZKYBYUKAEIY-UHFFFAOYSA-N 480.571 4.134 0 40 JIAB aggregator O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8774519 BDQMSTOKANDUKD-LJQANCHMSA-N 490.025 4.006 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CCC)CC3)cc2)cc1 8897329 VRYMCSRAJHSOCN-UHFFFAOYSA-N 482.650 4.441 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)CS(=O)(=O)C2 8910405 IRBYWWIMROLUOO-UHFFFAOYSA-N 459.955 4.059 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 8951721 WIZVEJAPPAXDGR-OAQYLSRUSA-N 461.470 4.197 0 40 JIAB O=S(=O)(Cc1ccc(Cl)cc1)NC[C@@H](c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1 9006075 LTDYBOKSKPJMEK-FQEVSTJZSA-N 485.414 4.023 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](C(C)C)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 9058848 XDHHNXATEBSGJO-NVTAWBTOSA-N 457.958 4.086 0 40 JIAB COc1ccc(CN(C)CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1OC 9118003 CSULAFJHJUBKCK-UHFFFAOYSA-N 451.489 4.393 0 40 JIAB O=c1c2ccccc2nc(SCc2cc(=O)n3c(n2)sc2ccccc23)n1C[C@H]1CCCO1 9119270 IPYAZPNKAUPNGZ-MRXNPFEDSA-N 476.583 4.090 0 40 JIAB COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 9167219 DQOZJCJTYNNNQE-HSZRJFAPSA-N 477.561 4.361 0 40 JIAB CCOC(=O)C1=C(CSc2ccccc2C(=O)O)NC(=O)N[C@H]1c1ccc(SC)cc1 9169312 KTRZHRDSKIPLTB-IBGZPJMESA-N 458.561 4.070 0 40 JIAB COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9192405 PLTMZYFNWVYZGZ-MBDNFAEBSA-N 473.508 4.028 0 40 JIAB O=C(NN1C(=O)N(c2ccccc2)C(=O)C[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 9281582 OIUDROLTRLHAOS-FQEVSTJZSA-N 496.445 4.216 0 40 JIAB O=C(COC(=O)c1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9283536 UJCGKIQXXHGOMT-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCn2cnc3ccccc32)c1 9378686 ULXCDNGPLFBTQK-UHFFFAOYSA-N 497.020 4.331 0 40 JIAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1 9382846 ULUKBACZYHFPHU-UHFFFAOYSA-N 493.658 4.495 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3ccc(I)cc3)N2C1=O 9461596 NLXYREXUJZDWIU-GDBMZVCRSA-N 484.359 4.282 0 40 JIAB Cc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1C 9569057 JBQXLMQDAWWAEZ-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB O=C(CSc1nnc2sc3ccccc3n12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9671380 AXCNLDZUHSFKIA-HNNXBMFYSA-N 452.561 4.171 0 40 JIAB COc1ccccc1CNc1nc(NCc2ccccc2OC)n(C(=O)COc2ccccc2)n1 9847059 PDADMCCJGQILDI-UHFFFAOYSA-N 473.533 4.239 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C)C2)cc1Cl 9974668 CRTXUBSOGNERGK-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@@H](C)C(=O)NC(c1ccccc1)c1ccccc1 10021838 XOLPIYOQAOYBKW-ROUUACIJSA-N 464.949 4.296 0 40 JIAB COc1ccc2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)c3ccc(C)cc3)nc2c1 10187598 DZDFRAQMPSOGKC-UHFFFAOYSA-N 467.572 4.015 0 40 JIAB Cc1cccc(N(CC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)Cc2ccccc2)c1 10504731 JPYJFAQVOGCXRN-UHFFFAOYSA-N 451.592 4.199 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1OCC 10587711 BDUXHGJTHIOPHZ-HSZRJFAPSA-N 490.556 4.007 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(c2=O)SCC3)c1 12140625 VSOVJMWZHRSTJF-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccco3)C2)c1 12420745 HXFDHMSZVCDWTL-MRXNPFEDSA-N 492.351 4.388 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(O)nc([C@@H]4CCCN(C(=O)Cc5cccs5)C4)nc32)cc1 12467540 KAYOJMJJHITQFX-GOSISDBHSA-N 490.633 4.283 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12761041 RSYHANBSIWDDNF-UHFFFAOYSA-N 467.595 4.001 0 40 JIAB CN(C)[C@@H](CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 12790117 ZWPNCBPDCYPIHS-SXOMAYOGSA-N 484.600 4.425 0 40 JIAB Cc1cc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Br)ccc1F 12994900 TZOGWXNZFJIMHW-UHFFFAOYSA-N 469.376 4.001 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@@H]3c3cccs3)C(=O)[C@H]2C)cc1 13029998 UGPMUIQIUFQNNQ-YLJYHZDGSA-N 476.558 4.493 0 40 JIAB COc1ccc([C@H](CNC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)N2CCCC2)cc1 13115272 BZTCINFOEVYXQS-QHCPKHFHSA-N 488.613 4.087 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506514 UXZIAEVZUCWYEA-XMMPIXPASA-N 494.592 4.235 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507698 ZNKYXAWHQVMGEE-JOCHJYFZSA-N 485.631 4.351 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507761 QOXKYBRKDORVTD-VWLOTQADSA-N 477.536 4.372 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 14186351 HEYDHRIVFZIIIP-INIZCTEOSA-N 459.531 4.236 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C)N1C(=O)COc2ccccc21 15019263 JEMVDAXZPDUKCK-MRXNPFEDSA-N 473.558 4.186 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 16783922 OUNCBHFRXKKNQA-UHFFFAOYSA-N 457.621 4.321 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2c1CCC2 17113196 WYLAYZJSXDOMOR-UHFFFAOYSA-N 491.679 4.151 0 40 JIAB CC(C)(C)n1nnnc1[C@@H](c1cccs1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20098351 FKYBIJDNDKWLLQ-GOSISDBHSA-N 450.534 4.420 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c(Cl)c1 20484293 PYCVIKZNYCMJSN-UHFFFAOYSA-N 464.971 4.085 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)cc2OC)n2c1nc1ccccc12 20676080 QYHILNYDZGZLPY-RPWUZVMVSA-N 495.576 4.368 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1C 22247556 YKRUMVFZAMPOLV-HYBUGGRVSA-N 496.629 4.169 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 22277203 HUEHSGQUOYFIIS-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 22428497 LQQGTAZYADMVDX-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1Cl 22767545 GPDKFTOHTXMOOJ-NRFANRHFSA-N 463.024 4.488 0 40 JIAB C[C@@H](c1nnc(-c2ccccc2)o1)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 22934751 CBYAAOUGYOOZPV-INIZCTEOSA-N 459.472 4.073 0 40 JIAB COc1ccccc1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O 23108895 OZYAOUGNXPAOKU-UHFFFAOYSA-N 481.603 4.219 0 40 JIAB O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 23538094 NDBSOFXHUNJDDL-UHFFFAOYSA-N 462.015 4.419 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)NCCc2ccc(C(C)C)cc2)n1Cc1ccccc1 24716365 CRXDLZMZKYZKPW-UHFFFAOYSA-N 480.634 4.006 0 40 JIAB CCOc1ccc(OCCNC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 24837820 WXUMWZLCBWOZDG-UHFFFAOYSA-N 478.368 4.185 0 40 JIAB COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)CCc1ccc(-c2ccc(OC)cc2)o1 25188918 AUGGILYEFQDSSN-UHFFFAOYSA-N 464.518 4.150 0 40 JIAB COc1cccc(OCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)o2)c1 27935632 QOKZDZDGKLNEPO-UHFFFAOYSA-N 485.543 4.377 0 40 JIAB COc1ccc(NC(=O)CN(CC(=O)Nc2ccc(OC)cc2OC)[C@H]2CCCC[C@H]2C)c(OC)c1 31468536 XBAKYELYCUDIIP-JPYJTQIMSA-N 499.608 4.179 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C 33382660 GWRUFHYJJYKULM-OAQYLSRUSA-N 486.041 4.047 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)NCc4ccc(C)cc4)c3c2=O)cc1 35399842 KPWCNZUOPFPKHW-UHFFFAOYSA-N 484.531 4.172 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 35851676 KPDRMPVLXMQCKG-SAQZZPNQSA-N 490.774 4.386 0 40 JIAB O=C(c1ccccc1OCCOc1ccccc1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 39539817 IDBRKSYQMWMSDN-UHFFFAOYSA-N 490.585 4.214 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40285372 MUWMHFMXVAHEQH-PMACEKPBSA-N 480.590 4.402 0 40 JIAB O=C(COc1ccc(Br)cc1)N1CCO[C@@H](c2ccc(Br)cc2)C1 48365348 IQRJPFHPMSKSMP-QGZVFWFLSA-N 455.146 4.191 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(=O)n(-c3cccc(C)c3)c(N3CCCC3)nc2c1 48990447 UPBKKESEXOHCNU-UHFFFAOYSA-N 468.557 4.233 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)N(C)c3cccc(Cl)c3)c2=O)c(C)c1 57493168 MZWFIWKKVGYRCY-UHFFFAOYSA-N 453.951 4.147 0 40 JIAB CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@@]12C(=O)Nc1ccccc12 64164486 MERVUSSRRGAVCO-LZEUDMGESA-N 477.564 4.264 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1OC 67216222 DAQAYCLWCUYPBP-UHFFFAOYSA-N 485.562 4.012 0 40 JIAB CN(C)C/C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 85476334 ULXXDDBFHOBEHA-QGZUEGPWSA-N 485.947 4.390 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89574043 FKNRTMOQBCALKS-IBGZPJMESA-N 484.021 4.341 0 40 JIAB CCN(CCCNC(=O)Nc1ccc(Oc2ccccc2)cc1C(F)(F)F)S(C)(=O)=O 89969194 RZEIHMUULHECSF-UHFFFAOYSA-N 459.490 4.291 0 40 JIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N1CCC(c2nnc3ccccn23)CC1 95476565 YJJCTHQJBZNSJN-UHFFFAOYSA-N 480.524 4.288 0 40 JIAB biogenic Cc1cc(-c2c(C)nn(-c3nc(-c4sccc4Cl)cs3)c2O)n([C@H]2CCS(=O)(=O)C2)n1 100327705 GGWRQFFJVKYCGR-LBPRGKRZSA-N 496.039 4.256 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1C 101164662 FNFYGMZCPOTXKN-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c(S(=O)(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]21 102135224 IZGGHWYVXXEDJF-UJWVDPIVSA-N 477.369 4.496 0 40 JIAB COc1ccc(N2C(=O)/C(=C\NC[C@@H](c3ccco3)N3CCCC3)c3ccccc3C2=O)cc1OC 102943471 KLTYFVLHAGCPAY-RJYQMNAMSA-N 487.556 4.251 0 40 JIAB CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103459966 VXQBLUYFLVLSSJ-BPNWIANQSA-N 479.374 4.316 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(N[C@@H](C)c3ccccc3)c(C(=O)O)c2)cc1 217619599 VTWZUVXCKBVDGV-KRWDZBQOSA-N 454.548 4.088 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1Cl 222537715 JHTIZLRWNFOXCA-GOEBONIOSA-N 471.406 4.280 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222552088 YAWNJVAZKKOEGK-XXBNENTESA-N 468.594 4.121 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222579381 URRTYEOKDWCIMJ-UHFFFAOYSA-N 480.517 4.411 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(OC)cc3)c(C)c2)cc1 222808926 NFBDSXQONPNFMH-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116839 AIXWHJKUQUSJOB-DNQXCXABSA-N 458.624 4.386 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223552401 SRTBINXBXZFNGX-KRWDZBQOSA-N 498.989 4.190 0 40 JIAB O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1nc(-c2cccc(Br)c2)no1 223654620 GWQPIYDMCXADPW-UHFFFAOYSA-N 477.167 4.426 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 223770977 KPXXYMRBDWVYNN-UHFFFAOYSA-N 465.015 4.447 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1 223793254 VWYHCNNJHAZYIN-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NCCOc3ccc(F)cc3)c2)cc1 224401678 GLNQNMAGKSMTCR-UHFFFAOYSA-N 462.930 4.397 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224656872 LZCYMMQMYSERFE-QGZVFWFLSA-N 461.400 4.334 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224783539 KGGDUGFWYPXTHX-CQSZACIVSA-N 459.395 4.426 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224896746 ICFNZZFXHAXQEI-ZDUSSCGKSA-N 462.877 4.278 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c1 257201493 AHXFFWPENGKVLT-AREMUKBSSA-N 462.525 4.401 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)n1 257205245 AYEQBHYQZOYQMW-FQEVSTJZSA-N 465.561 4.081 0 40 JIAB Cc1cc(C(=O)N2CC[C@@](O)(CC(C)C)[C@@H](Oc3ccc(F)cc3)C2)nn1-c1ccccc1 257213432 CHOMSOIJRSWHNY-AZGAKELHSA-N 451.542 4.391 0 40 JIAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 260842540 BILJXNGOMZLHGJ-IBGZPJMESA-N 464.587 4.389 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccccc1Cl 408549276 RVEMEBUVJOZQSJ-RQZCQDPDSA-N 479.316 4.037 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1 408557978 PIHKDCWAZNRLSS-MRXNPFEDSA-N 471.406 4.109 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)CC1=O 408644232 SCQCXOKCIYKONN-FUPWRBOASA-N 474.557 4.127 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 409135925 WMQXDQTWIBDWKP-SFHVURJKSA-N 483.565 4.188 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccncc3)c(OC)c2)C1=O 409201499 NVSMPBXACFIQQA-RVZJCZPVSA-N 456.520 4.047 0 40 JIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 409207664 ZWQXLJQTZZBZED-VRCTWVPOSA-N 468.531 4.310 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCc1ccc(Cl)cc1 409249196 IUMDMONKPXPSOG-UHFFFAOYSA-N 479.385 4.167 0 40 JIAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 409353211 IEFKDTXMUFGOQO-UHFFFAOYSA-N 468.341 4.173 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)C1 505307523 GHJGJTAQHHKGCX-OFNKIYASSA-N 484.560 4.219 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1ccnc1 585272290 RZPASJLXENVFRR-MUUNZHRXSA-N 479.621 4.465 0 40 JIAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)c3ccc(-c4nc[nH]n4)cc3)CC2)CNC1=O 643561744 GCZICQTUSATHEB-HXUWFJFHSA-N 487.604 4.004 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)cc1 849493 MGSYCTMMJHNNKX-UHFFFAOYSA-N 462.325 4.407 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccco1)C(=O)[C@@H]1COc2ccccc2O1 931056 YGMRSGOWPVDSMG-ZEQRLZLVSA-N 464.518 4.231 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O 1018574 UEAKASGPYZHYPU-RQZCQDPDSA-N 465.886 4.276 0 40 JIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3c2ccc(Cl)c3C)cc1 1624420 KZYIIXMGQAFKGJ-BWKNWUBXSA-N 451.906 4.472 0 40 JIAB CC(C)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C[C@@H]4CCCO4)CC(=O)N32)cc1 2096429 IDZGCRJCHQXFPW-IUGBQFMMSA-N 457.574 4.155 0 40 JIAB biogenic Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N21 2109743 WZIMIWMLZPMWGY-FIPFOOKPSA-N 479.536 4.090 0 40 JIAB biogenic O=C(Nc1cc(Cl)nc(Cl)c1)N1CCN(C(=O)Nc2cc(Cl)nc(Cl)c2)CC1 2557743 YVOKSIKBRSNXJP-UHFFFAOYSA-N 464.140 4.472 0 40 JIAB CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C[C@@H]2COc3ccccc3O2)c1C 2634312 TZEAZSNXTCDPCD-QGZVFWFLSA-N 452.532 4.102 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccccn2)cc1 2654693 DVEGFXZVJQPGDE-UHFFFAOYSA-N 461.547 4.460 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1NC(=O)C(C)C 5944602 UTXXYMGYWHABJW-UHFFFAOYSA-N 450.358 4.179 0 40 JIAB CCOCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)sc2c1CCC2 8614320 PLHXGYQMQFAMLM-UHFFFAOYSA-N 468.575 4.369 0 40 JIAB O=C(NCCc1c[nH]cn1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8775689 QHJRQJPYCGKOAV-SFHVURJKSA-N 475.980 4.147 0 40 JIAB Cc1cc2oc(=O)c(CC(=O)N3CCC(C(N)=O)CC3)c(C)c2c2occ(-c3ccccc3)c12 8877460 QWSCSWYEEXBIHU-UHFFFAOYSA-N 458.514 4.089 0 40 JIAB biogenic CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C)C(=O)Nc1ccccc1F 9095895 CMOGYUQNWJRKRJ-LJQANCHMSA-N 455.559 4.262 0 40 JIAB Cc1ccc(Nc2nnc(SCc3nc4sc(C(=O)O)c(C)c4c(=O)[nH]3)s2)cc1C 9127993 LNGRMDISOYHKKY-UHFFFAOYSA-N 459.578 4.495 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1csc(-c2ccccc2)n1 9284275 WBKHDHOOUNUXTA-GOSISDBHSA-N 480.608 4.093 0 40 JIAB C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9284651 UPSXHQBNOZXOHJ-ZDUSSCGKSA-N 471.485 4.399 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9295186 HWMAHYRXUJWDGX-PKTZIBPZSA-N 473.558 4.264 0 40 JIAB Nn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cc(-c2ccccc2)n[nH]1 9486927 QGMQHQVWQOKSRY-UHFFFAOYSA-N 467.558 4.447 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccc(Br)cc2)cc1OC 9494794 BDKYPKYCYHPBKL-UHFFFAOYSA-N 479.190 4.050 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2)ccc1N1CCCC1 9510119 LPCOXFQFWJYSRU-UHFFFAOYSA-N 451.548 4.349 0 40 JIAB Cc1cccc(-c2nc3scc(CCNC(=O)C(=O)Nc4ccc(C)c(Cl)c4)n3n2)c1 9569111 XYCXFAJHPVJQLW-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9578415 ORDFZOHKXYGXJR-UHFFFAOYSA-N 470.522 4.060 0 40 JIAB CCOC(=O)CCCN1C(=O)CS[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 9580885 PIXZMSLNZFGWAF-RUZDIDTESA-N 465.575 4.465 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2N)c(C)c1 9585846 XXOAFEIFWDDUTN-UHFFFAOYSA-N 467.639 4.236 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9647850 IZFRBDBJNGFCRN-QHCPKHFHSA-N 478.570 4.456 0 40 JIAB COc1ccc(C)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9663986 WUXCARGDVRAPNA-UHFFFAOYSA-N 478.888 4.253 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@H](C)C4)cc2)cc1 9714997 WIKLTMJXNGTYAF-AWEZNQCLSA-N 499.614 4.034 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C 9731092 NQPWEHFYURIWBG-QHCPKHFHSA-N 452.580 4.343 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 10333989 ORQHJNCQWVKUMI-IBGZPJMESA-N 471.623 4.159 0 40 JIAB O=C(CNC(=O)c1ccc(Br)o1)NCc1ccc(-c2ccc(Br)cc2)o1 11168662 WJUGBYZYIZPXQA-UHFFFAOYSA-N 482.128 4.111 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc2ccccc21 11421474 OSWRJCVJSAKXHD-KRWDZBQOSA-N 472.636 4.350 0 40 JIAB O=C1CCc2cc(-c3csc(NC(=O)[C@@H]4CCCN(C(=O)c5ccc(F)cc5)C4)n3)ccc2N1 11452702 GJAJRTDYZSAKSV-GOSISDBHSA-N 478.549 4.325 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc2c(=O)c1-c1ccc(Cl)cc1 12321496 AWCGQLOJRCXRFP-UHFFFAOYSA-N 455.894 4.124 0 40 JIAB CC(=O)Nc1nc(CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)cs1 12364462 NZFXMOWXJWAAPC-IBGZPJMESA-N 465.560 4.487 0 40 JIAB CCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)c1ccc(NS(C)(=O)=O)cc1 12548492 ZTEDJUUJYYIRRX-MRXNPFEDSA-N 458.609 4.014 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(NC(=O)c2cccs2)c1 12587740 RBMDRJIHISGCQY-UHFFFAOYSA-N 455.561 4.037 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N(CC(=O)NC(C)(C)C)c1ccc(F)cc1 12708362 HNRQLSVQYDDCCA-INIZCTEOSA-N 469.586 4.050 0 40 JIAB O[C@@H](COc1ccc(Oc2ccccc2)cc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 12781583 YAVRWLZVYQOMQG-HXUWFJFHSA-N 473.495 4.455 0 40 JIAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)on2)cc1 12789581 XKJNWWRPDLIGEV-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O)oc1ccccc12 13109684 WFPDHPOBJPBODO-MTJSOVHGSA-N 458.470 4.254 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C 13498961 WFJHAMXTTOTGIE-DHLKQENFSA-N 490.608 4.151 0 40 JIAB CCN(c1ccc(OCC(=O)N(C)Cc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585371 DRUYFSFVSHSVDS-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB CC(C)(C)SCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13679573 KGDQPPYGZUDBOH-UHFFFAOYSA-N 467.484 4.183 0 40 JIAB CC(C)COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 13690154 BNMFVNDNSFOTKG-HXUWFJFHSA-N 453.564 4.197 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 13811494 FKTACQKFCWTYRG-GSDHBNRESA-N 488.540 4.326 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCC(C)C)c1 13838606 STOJQJBDULTLPK-NRFANRHFSA-N 469.513 4.215 0 40 JIAB CN(CCCC(=O)Nc1ccc(Br)cc1Cl)S(=O)(=O)c1cccs1 14060810 UAGLGHLQOITTGU-UHFFFAOYSA-N 451.795 4.203 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 14118106 RJAQXPCRACIFTL-UHFFFAOYSA-N 450.520 4.130 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 14165107 IWFRXEAIFNPSRD-UHFFFAOYSA-N 460.596 4.148 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccccc1Oc1ccccc1 16490931 DCYLIFJAGFSCFF-UHFFFAOYSA-N 452.532 4.281 0 40 JIAB CCOc1cc(/C=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)ccc1OCCC(C)C 16742064 AIJMZSKPBYWKAG-QPHMKDBKSA-N 493.585 4.035 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(Br)cc3)cc2)C1 17244566 VQOQCPJIEANXSR-HUUCEWRRSA-N 451.386 4.368 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Br)cccc3s2)cc1 17287995 HVTSXKYEPQDQIA-UHFFFAOYSA-N 468.398 4.342 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCN(C(c2ccccc2)c2ccccc2)CC1 17297355 OYJZHKDSBKBEMZ-UHFFFAOYSA-N 494.595 4.321 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCc2ccccc2C1 19499565 UXEOPGHYRDFHEB-XMMPIXPASA-N 456.594 4.424 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCCCC1 20009955 XZYYSJOSVUUZBM-OAQYLSRUSA-N 479.042 4.467 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2nc(-c3ccccc3)c3c(c2=O)CCCC3)cc1Cl 20095767 BJKVRDVTRRSWCW-UHFFFAOYSA-N 453.926 4.098 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(C(=S)Nc2ccc(Cl)cc2F)CC1 20130801 MFOICFZGJJNOPJ-UHFFFAOYSA-N 496.995 4.243 0 40 JIAB COc1ccc(N2C[C@H](c3nnc(NC(=O)CCSc4ccccc4)s3)CC2=O)cc1 20249013 SZZTVAQUZLWIRC-OAHLLOKOSA-N 454.577 4.188 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccc(CS(=O)(=O)c2ccccc2)o1 21286309 BHULVJVCMZAJOE-UHFFFAOYSA-N 468.512 4.358 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2s1 21633314 IUTORZDOZZLILS-UHFFFAOYSA-N 483.933 4.092 0 40 JIAB C[C@@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)N1CCN(Cc2ccccc2)CC1 21866052 WZMILFAKZVFNFW-MRXNPFEDSA-N 457.600 4.246 0 40 JIAB O=c1[nH]c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2scc(-c3ccccc3Cl)c12 22040416 LVAPFBSZZMUNHF-UHFFFAOYSA-N 495.004 4.352 0 40 JIAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccccc1N1CCCC1=O 22057132 MDNNEVCVEGSWJH-UHFFFAOYSA-N 468.601 4.159 0 40 JIAB COc1ccc(-c2nnc([C@H](C)Sc3nc(CN4CCOCC4)nc4ccccc34)o2)cc1 22373933 JHQZYSYNXYIESM-INIZCTEOSA-N 463.563 4.374 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 23652159 SMRHSQJCGBXZHD-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cc(=O)n3c(C)csc3n1)CC2 23882977 HPCCAPGDNVGJQX-JOCHJYFZSA-N 453.589 4.291 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C)C[C@H]3c3ccccc3)cc2)cc1 23967627 PURGCMGIPXDLON-VWLOTQADSA-N 479.602 4.015 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 27663995 YCXKZIZJLQIGMT-LSDHHAIUSA-N 474.381 4.424 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 27663998 QUDCMWBTQGVUEQ-LLVKDONJSA-N 467.168 4.178 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@@H](c1ccccc1)N1CCOCC1 30698147 RFDBYOPQRDYSSJ-SANMLTNESA-N 482.584 4.351 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 30754448 WSKAPXXTKZIDMF-MRXNPFEDSA-N 474.966 4.347 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)c2cc1Cl 32910589 WGTADNUMFHHRFM-FQEVSTJZSA-N 475.950 4.041 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)nc2s1 32996128 KIQBLVZTJPDBMB-UHFFFAOYSA-N 480.981 4.134 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)cc1 33026184 IMYPKTLUKVONST-UHFFFAOYSA-N 481.599 4.495 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)cc1 33663805 IRIDSXOEPIWFRC-HKWRFOASSA-N 487.537 4.384 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccccc2)n1C 33709488 OMNNFFZTSLCGMS-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCc3ccccc3)C2=O)o1 33768018 XHNSQIUBZVHLTD-UNOMPAQXSA-N 466.877 4.392 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 35202225 IIOVOUXJRHCESQ-UHFFFAOYSA-N 461.950 4.060 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 39985176 QDISCSBEKSTJJZ-UHFFFAOYSA-N 480.211 4.083 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 40040455 JEIPIJCDBYEZDU-UXHICEINSA-N 479.602 4.134 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1 40399373 LGIYLLWXZWODCP-QGZVFWFLSA-N 451.914 4.355 0 40 JIAB O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399696 PMEWBOBCDCXMES-LBPRGKRZSA-N 462.268 4.024 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)CC2)c(F)c1 57270845 YIBBDFIEMAJPTI-UHFFFAOYSA-N 467.541 4.221 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(O)n2)c1 64774748 QXUZMNUMIQLQMO-UHFFFAOYSA-N 487.541 4.236 0 40 JIAB CCc1cccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2CCc2ccccc2)c1 64817082 XQWPCZXBDQNPND-UHFFFAOYSA-N 475.618 4.457 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2ccc(N3CCC(CO)CC3)cn2)[C@@H]1c1ccccc1OC 65551299 GXKUTXTYQHBPSL-HOFKKMOUSA-N 494.636 4.017 0 40 JIAB O=C(c1cnc2ccc(Cl)cc2c1N1CCN(c2cccc(Cl)c2)CC1)N1CCOCC1 67288090 SJWQSJAJJMSJPO-UHFFFAOYSA-N 471.388 4.341 0 40 JIAB CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)c1ccccc1 67291006 FQNMAONTXIYTDE-UHFFFAOYSA-N 473.554 4.319 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1 67291956 BULYXPBBGGZZJV-UHFFFAOYSA-N 467.525 4.353 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccc(F)c(Cl)c1 67318712 ZWOQQBXRSZSMNX-UHFFFAOYSA-N 489.894 4.222 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)N1CCN(c2ccccc2F)CC1 67689790 XZIJLFQBNRIKOY-UHFFFAOYSA-N 494.617 4.086 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3c(c2)OCO3)cc1 85875174 DPYJBWBTJBJQKC-INIZCTEOSA-N 458.422 4.344 0 40 JIAB biogenic O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N(Cc1ccccc1)Cc1ccccc1 95540996 IIDMHLLEDYYBRR-UHFFFAOYSA-N 468.523 4.451 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)ccc4C)cc3)C2)cc1 165718266 XFEIWQKYVSNGCV-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NCCC3=CCCCC3)c(C(=O)O)c2)cc1 217618901 MVORSUYHURKEOC-UHFFFAOYSA-N 458.580 4.217 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223020740 RLBQSPTYBYDPPB-PMACEKPBSA-N 457.397 4.254 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Oc1cccc2c1CCCC2 223152007 IRABPTYRVWXSAZ-SFHVURJKSA-N 472.607 4.155 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223238184 QPPFEPJURUQGII-LHSJRXKWSA-N 452.979 4.390 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCOc1ccccc1C(C)C)O2 223791754 JUIOKWANHLRBLI-SANMLTNESA-N 494.613 4.270 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1 224703899 JXUWDDJTLKKNOB-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB Cc1cc(C(=O)NCc2ccccc2CN2CCCC2)ccc1NS(=O)(=O)c1ccccc1 224777563 MSTKVCKQLNCAHY-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 224791219 IXFHKROENLGYSY-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccccc1Oc1ccccc1 224921130 CKVMZSGVZJJCMA-UHFFFAOYSA-N 465.575 4.484 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C 225262902 HWIFUYWXJLWPLS-UIOOFZCWSA-N 498.612 4.338 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 225527029 WDYYZJNNJHTKSE-UHFFFAOYSA-N 473.378 4.273 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 225853949 WUOGTQBBCGDJEW-UHFFFAOYSA-N 477.077 4.433 0 40 JIAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257341116 ZIWPRDOHCVPYJT-LGKPFJOYSA-N 461.002 4.288 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1ccccc1 408526732 BZGOPTBFKQRGMK-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408551196 MGLMYJGLYSAPFH-VVBXCHJUSA-N 467.385 4.285 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408584305 NYJGMWFMPOSPNK-CYBMUJFWSA-N 473.378 4.256 0 40 JIAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408605534 KOMHPXGWASILPN-UHFFFAOYSA-N 467.740 4.449 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3C)c(Cl)c2)cc1 408636397 POVNSTQXGWIMKU-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 408638252 QIFQCMSOOIKOPK-IBGZPJMESA-N 471.937 4.466 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C 408647607 JNLRXDNUCKODNJ-ZZTDLJEGSA-N 462.933 4.004 0 40 JIAB Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc(Br)c1Cl 408650822 CAMXXSVOSSTQAX-LBPRGKRZSA-N 483.721 4.085 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408656907 SYNSKTBPINQESC-DIIGEYGJSA-N 474.944 4.022 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Br)c(Cl)c1 408662744 XSNVDIGCPWZOCO-NSHDSACASA-N 486.149 4.291 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408669740 RWKATAXLDBDUOP-YTQUADARSA-N 478.932 4.063 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 408672431 ZBRUSYZPZGWOAJ-JOCHJYFZSA-N 494.588 4.303 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCC(Cc2ccccc2)CC1 408701766 FKBAFVBSDZMOOP-UHFFFAOYSA-N 470.635 4.211 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1cccs1 408914504 OBYFMYKQMHJSSL-DJAVKIJBSA-N 492.647 4.367 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C1=O 409039120 BNGWZXDEKBZSIE-OQLLNIDSSA-N 472.357 4.234 0 40 JIAB COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(S(=O)(=O)c3ccc(OC)cc3)n2)cc1 575443191 QBXWEOJYVKJMEX-UHFFFAOYSA-N 480.546 4.633 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccccc3F)CCO2)ccc1Cl 585286447 OZMNYDOGJULHAQ-SANMLTNESA-N 488.987 4.480 0 40 JIAB Cc1cc(C)c(C)c(OC[C@@]2(O)CN(Cc3ccc(OCCN(C(C)C)C(C)C)cc3)CC[C@@H]2O)c1 585287634 PTBUJUXGSCYVBM-KYJUHHDHSA-N 498.708 4.486 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCc2ccccc2C1 604405941 UKACYVIWLXAHPO-SANMLTNESA-N 451.526 4.167 0 40 JIAB biogenic COc1ccc([C@@H](CC(=O)N[C@H]2CCc3cc(OC)c(OC)cc32)c2oc(C)cc(=O)c2O)cc1 1547138715 FSRKCRNGQBRTNV-RTWAWAEBSA-N 479.529 4.005 0 40 JIAB biogenic COc1ccc(CCN(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1OC 800196 TTZDYEQXKMUPGR-FQEVSTJZSA-N 484.540 4.499 0 40 JIAB O=C(Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21)Nc1ccccc1F 1340149 DDMIZGBWWSFYKE-UHFFFAOYSA-N 460.534 4.496 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cccc(C)c3n3nnnc23)c(C)c1 1376861 IJUODQBJGZFPHR-UHFFFAOYSA-N 486.601 4.297 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 2064948 JAZVQHHYGCEZNO-LJQANCHMSA-N 468.575 4.085 0 40 JIAB Cc1ccc(-c2coc3cc4oc(=O)c(CC(=O)N5CCC(C(N)=O)CC5)c(C)c4cc23)cc1 2128081 SILGYUFTZZVSSI-UHFFFAOYSA-N 458.514 4.089 0 40 JIAB biogenic CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)ccc12 2160504 CTQFAXMEZKKIGR-FQEVSTJZSA-N 471.937 4.288 0 40 JIAB biogenic CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)s1 2222740 HGOJLMOMTLVGDD-IBGZPJMESA-N 467.478 4.200 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCCCCC4)nc3c2)cc1 2647093 VGHPKYXYIZWADE-UHFFFAOYSA-N 475.592 4.132 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1 8610072 FHMHXDKKZXDKLP-UHFFFAOYSA-N 456.543 4.473 0 40 JIAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3nc4ccc(F)cc4s3)n2)cc1 8613833 WYXHOQHVWJYPNH-UHFFFAOYSA-N 476.942 4.413 0 40 JIAB Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 8720082 CVAOGKNAHLVGSM-UHFFFAOYSA-N 499.643 4.477 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nnc1-c1cccnc1 8825046 IUQSXQIDEWNALB-UHFFFAOYSA-N 484.585 4.494 0 40 JIAB COc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9238369 NWVJBDUNMPLQOS-NHCUHLMSSA-N 461.522 4.491 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)n1C[C@@H]1COc2ccccc2O1 9336340 NBDWTYXNTQTHHT-LJQANCHMSA-N 475.574 4.110 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc12 9337029 AGRXTJZGEMLUIV-UHFFFAOYSA-N 471.970 4.007 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cccnc2)cc1 9391222 RXFCBYHKWTWRPB-ZFLSFVSKSA-N 491.569 4.378 0 40 JIAB biogenic CC[C@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(F)cc1 9405198 KAOZMBRCGWQPGF-IBGZPJMESA-N 463.538 4.078 0 40 JIAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCCC(C)C 9409197 UORXNBHDHCEUBJ-RUZDIDTESA-N 465.550 4.143 0 40 JIAB CCCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9409292 PHPXHGQQPGKGBY-VWLOTQADSA-N 465.550 4.288 0 40 JIAB CC(C)CCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519018 FRHFMCAFKIFDIW-UHFFFAOYSA-N 459.550 4.277 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3cccc(Cl)c3C)nc1=O)CCC2 9746322 LIFNBWUBWLLXHW-UHFFFAOYSA-N 463.047 4.157 0 40 JIAB CCOc1ccccc1N(C(=O)CCN1C(=O)NC(C)(C)C1=O)c1nc2ccccc2s1 9812499 OOIBDABYHGENIJ-UHFFFAOYSA-N 452.536 4.080 0 40 JIAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 9906156 UEGUELDMUDKWBH-UHFFFAOYSA-N 481.936 4.307 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9950168 IISCULKCGWCOOW-UHFFFAOYSA-N 496.460 4.350 0 40 JIAB Cc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 10111230 KXKCNDVJTFGKBT-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 10187566 RTONMTCJUVBTMJ-UHFFFAOYSA-N 496.614 4.187 0 40 JIAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 10214445 ULKLAZDHJJYJTE-HXUWFJFHSA-N 479.533 4.306 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H](C)CCc2ccccc2)S(C)(=O)=O)cc1Cl 10338145 NNXLTBIAAXXMGV-QGZVFWFLSA-N 453.004 4.032 0 40 JIAB COc1cc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc(OC)c1OC 10353022 YTPSUKHSJQYGGX-JOCHJYFZSA-N 494.573 4.357 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2nc3ccccc3n2C)c1 12540236 VVTWIHPVPTYPED-UHFFFAOYSA-N 460.559 4.243 0 40 JIAB O=C(NCc1ccccc1)C1CCN(C(=O)CSc2ncc(C(F)(F)F)cc2Cl)CC1 12549104 QCTQDAQITQEYHH-UHFFFAOYSA-N 471.932 4.401 0 40 JIAB CN(CC(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1)S(=O)(=O)c1ccc(F)cc1 12682114 ZXEBQVQZXOYTNE-UHFFFAOYSA-N 459.568 4.087 0 40 JIAB CCOc1ccc(NC(=O)c2cc(F)ccc2Br)cc1S(=O)(=O)N(CC)CC 12766264 MDGVTGNZUPCAAI-UHFFFAOYSA-N 473.364 4.270 0 40 JIAB COc1ccccc1[C@H](CNC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)N1CCCC1 12786238 CEDKVYMFSDPXJG-QHCPKHFHSA-N 451.611 4.066 0 40 JIAB CCC(CC)[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)N1CCOCC1 12853593 NBBORPYESKRLMQ-JWQCQUIFSA-N 486.056 4.454 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(F)cc2Cl)cc1)S(=O)(=O)c1cccs1 12880650 KSICWOUBWYERBI-UHFFFAOYSA-N 454.932 4.383 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 13069512 SHDWYDYXXMHZFH-VWLOTQADSA-N 493.629 4.087 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2nc(Cl)ccc2Cl)sc2c1CCCCC2 13114215 JHFWDCLXFOEOMB-UHFFFAOYSA-N 457.335 4.301 0 40 JIAB Cc1ccc(SCCNC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1 13121213 PUDVNVBZBARWCO-UHFFFAOYSA-N 470.572 4.047 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 13145820 ZUZLFTLLNHWFRT-NRFANRHFSA-N 486.568 4.169 0 40 JIAB O=C([C@@H](Sc1nnc(-c2ccccc2Br)o1)c1ccccc1)N1CCOCC1 13164176 MFXOACPFRFJFDH-KRWDZBQOSA-N 460.353 4.191 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498609 VNRGVYWLXWMZKA-QFIPXVFZSA-N 452.603 4.420 0 40 JIAB CC(C)C(=O)N1CCc2cc(-c3csc(NC(=O)CN4CCc5ccccc5C4)n3)ccc21 13565779 DNGNUHCYDWFJBV-UHFFFAOYSA-N 460.603 4.352 0 40 JIAB COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2cccc(Br)c2)cc1OC 13615762 PVTXACVGENEILQ-YBFXNURJSA-N 482.334 4.271 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 13659272 KYZALOBKRFRTDX-QHAWAJNXSA-N 454.404 4.462 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)CC1 13668583 GHDBLIPNDWNYKE-UHFFFAOYSA-N 497.583 4.139 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1 13749268 NQVKGELVWMIWSG-HAHDFKILSA-N 495.539 4.366 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 14129410 SWTRFWKTHKHVQK-AWEZNQCLSA-N 493.614 4.355 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccccc1 14271774 RAXPTUONYDRKJF-UHFFFAOYSA-N 468.966 4.022 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC4CCCC4)c4ccccc34)NC2=S)cc1 15231390 PQEBPVQFUJYBED-HAHDFKILSA-N 488.613 4.361 0 40 JIAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccc(C)cc3)oc3ccccc23)n1 16751736 SFADQEHHRSPBNC-UHFFFAOYSA-N 498.948 4.483 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)C3CCN(c4ncnc5c4sc4ncccc45)CC3)CC2)c1 16841410 USQYTLSCSJLQKF-UHFFFAOYSA-N 486.645 4.422 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1 16846651 VABUWPMOAPRSQS-UHFFFAOYSA-N 464.572 4.351 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18057181 JMFMTIDPAFEIIF-VSKRKVRLSA-N 495.329 4.214 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 19930881 ZZSNXOPACRFVDO-DVECYGJZSA-N 468.644 4.484 0 40 JIAB Cc1cccc(N2CCN([C@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1C 19941563 RKBZNPZJSHGGMP-HHHXNRCGSA-N 497.647 4.467 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)Nc1ccc(F)cc1 21643983 XBMMEMGEFYZBPO-OAQYLSRUSA-N 458.518 4.399 0 40 JIAB COc1cccc([C@@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1 21658954 WLUFTRWPYLIQGR-QHCPKHFHSA-N 464.525 4.218 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2cc(C)c(C)cc2C)CC1 22539920 XTBGAKMKCKDUBB-HXUWFJFHSA-N 458.624 4.207 0 40 JIAB O=C(CCc1cnn(-c2ccccc2)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 22605991 JPPNKOCOHYEKDF-UHFFFAOYSA-N 457.603 4.273 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2ccc(SC)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697780 BKVZEHUTOFCGOV-SANMLTNESA-N 497.636 4.281 0 40 JIAB COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(F)cc2)cc1 23119076 SFEQQXAAXVUVRI-NRFANRHFSA-N 453.491 4.474 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1c(F)cccc1Cl 24982242 JGROSNMFHZSQFD-QFIPXVFZSA-N 490.000 4.337 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ncc(I)cc1C 32125357 OHOBGSMWHNGBOZ-UHFFFAOYSA-N 477.327 4.283 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 32810406 BLKXDTYLSHLGKH-HNNXBMFYSA-N 487.343 4.001 0 40 JIAB O=C(CN1CCN(C(=O)CCc2ncc(-c3ccccc3)o2)CC1)Nc1ccccc1C(F)(F)F 34857576 PITZVJDQJWNLJW-UHFFFAOYSA-N 486.494 4.076 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(C(F)(F)F)cc2)NC(=S)N[C@]1(O)C(F)(F)F 35023283 OURYRAHDYXVSCK-YWPYICTPSA-N 454.417 4.036 0 40 JIAB CCOc1ccc(C(=O)Cn2c(=O)n3nc(-c4ccccc4)nc3c3cc(OC)c(OC)cc32)cc1 35449327 ZFFOXXMCHLYXAY-UHFFFAOYSA-N 484.512 4.010 0 40 JIAB O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 36092255 HRRGHJWQELJWKI-NFQUHZNNSA-N 452.304 4.118 0 40 JIAB CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)[C@H]1CCc2ccccc21 36408729 PZGOCFCTIVLPKG-VWLOTQADSA-N 463.603 4.065 0 40 JIAB O=C(CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCc1ccccc1Cl 38486878 DYRXBWZDMJYKLH-UHFFFAOYSA-N 466.929 4.245 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC4)c4ccccc34)N(C)C2=S)cc1 39556291 OJHNVRSXODWUGK-JLPGSUDCSA-N 488.613 4.267 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cn(CC)c4ccccc34)N(CC(=O)OC)C2=S)cc1 39556376 OEGHQZRMQAQZQA-HMAPJEAMSA-N 463.559 4.208 0 40 JIAB CC(C)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 40478577 XVHPLWCIPROUQP-UHFFFAOYSA-N 453.848 4.130 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)[C@@H]2C[C@@H]2c2cccs2)CC1 42382610 AIXYKMZIFGYHCV-DLBZAZTESA-N 455.967 4.453 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44875086 HBPLRKGSEPMTDB-HSZRJFAPSA-N 478.058 4.187 0 40 JIAB Cc1cccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)c1 57264320 OZAIREOVVUPJLG-UHFFFAOYSA-N 453.590 4.499 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nnc(C3CCC3)s2)[C@H]1c1ccc2c(c1)OCO2 61720115 XSWJRCTYWKVFNJ-WOJBJXKFSA-N 462.531 4.084 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2cccc(C)c2)c1=O 64791418 CAAYHIBUKPAJMO-UHFFFAOYSA-N 458.493 4.036 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(OC(C)C)cc3)Oc3ccccc32)cc1 64986327 PKYHDBPJKLXCJG-XMMPIXPASA-N 482.558 4.077 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2Br)c1=O 67218648 JARQULPILCGDNN-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1cccc(F)c1 67291165 IUOHUHQJBMHRKE-UHFFFAOYSA-N 463.490 4.043 0 40 JIAB O=C(COc1ccc2occ(-c3ccco3)c2c1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 96118642 HIRQMIFWQYRXEU-SFHVURJKSA-N 451.500 4.292 0 40 JIAB CCS(=O)(=O)[C@@](Br)(I)C(=O)c1ccc(Cl)cc1Cl 96518568 PAJUHSHHLPRSHW-JTQLQIEISA-N 485.952 4.095 0 40 JIAB COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 102690192 GZCHQBUGYHLBKE-ZFFYZDHPSA-N 452.510 4.079 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5OC)c(=O)n42)c2ccccc2CC3)c1 198125327 FJDYDRKDJGAEHQ-CMISJSSVSA-N 480.589 4.336 0 40 JIAB CC[C@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222635731 UPCCAORMHRARNE-GOSISDBHSA-N 466.918 4.105 0 40 JIAB C[C@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222693899 XVILJAMAGMINOR-AWEZNQCLSA-N 487.405 4.188 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 223574307 HPNULJRNGNAISO-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223575751 UETYLSXKQQPKLD-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 224057064 ADLPRQPZGVFRCF-UHFFFAOYSA-N 460.640 4.243 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 224361277 GYBUYXYBMBKKDD-IBGZPJMESA-N 452.576 4.461 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc21 225080546 DITBSFGQUCLYNC-UHFFFAOYSA-N 481.599 4.225 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 225663576 SCTNLBWEBPNYSQ-SFHVURJKSA-N 459.612 4.017 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)c1 260822941 CZMCDLXQGCCKJQ-QZTJIDSGSA-N 491.451 4.444 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3C)cc2)c1 408589380 HHDNVGQZXORABT-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3)c2)c(OC)cc1Cl 408594897 PSOKNQMTQOMGAX-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(Br)c(N(C)C)o3)C(=O)O)n[nH]2)c1 408631880 GXQOEHHVXIXDEU-DHDCSXOGSA-N 495.355 4.128 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc6ccccc56)C4)cc3)C(=O)[C@@H]21 408650955 BZADFRQRIMZEMK-GRQFOZIHSA-N 494.547 4.500 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)c1 408670590 IOZOOBHKHDHWME-PSDYNGCUSA-N 489.953 4.336 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408675001 ONZRRSSRLIYHIA-UHFFFAOYSA-N 482.602 4.159 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(SC)cc2)cc1 408703275 QOCLFLGZBRTLMD-UHFFFAOYSA-N 470.572 4.273 0 40 JIAB CC(C)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 408720402 NIIUCXCMBYNTPI-UHFFFAOYSA-N 494.613 4.453 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1cc(C(F)(F)F)ccc1Cl 408926702 WEFKFBKEHXZAHO-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3ccccc3n(C)c1=O)c1cn(C(C)C)c3cccc(c13)N2 524730494 LATHPCSJLNNAHN-DEOSSOPVSA-N 466.541 4.274 0 40 JIAB biogenic COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCCn1ccnc1 585270461 DLHCEVFJICFUIJ-UHFFFAOYSA-N 465.594 4.075 0 40 JIAB C[C@@H](NC(=O)c1cc(O)nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc12)c1cccc(O)c1 588005721 AORAKEHZDLPVCF-CQSZACIVSA-N 481.505 4.077 0 40 JIAB Cc1nc2ccc(C(=O)N3CCC4(CCCCc5ccccc5OCCOC4=O)CC3)cc2[nH]1 643573937 RVYSYKKASGVOTL-UHFFFAOYSA-N 461.562 4.442 0 40 JIAB CN(C)Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)cc1F 1544953150 VLPHOZTWKQKURI-QFIPXVFZSA-N 454.546 4.443 0 40 JIAB COCc1ccc(C(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)cc1 2055771540 GJVSYRGGGIBKCQ-VWLOTQADSA-N 475.589 4.094 0 40 JIAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)N2CCCCC2)cc1 908308 INWHOIWPJLHPQU-UHFFFAOYSA-N 468.652 4.379 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccccc2F)cc1 913810 DUSWBXXXJFXJHQ-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1 926011 NFWZYXJALRXGPP-UHFFFAOYSA-N 456.594 4.460 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(OC)cc3[nH]c2=O)C(=O)NCc2ccccc2)cc1 1327575 BTPFIFASDOLHJX-UHFFFAOYSA-N 457.530 4.457 0 40 JIAB COC(=O)c1ccc(N[C@H](c2ccc(OC)cc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 2278712 BZALASWFACOSOZ-RUZDIDTESA-N 457.530 4.481 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCc1ccccc1Cl 2974396 CRCXLQSIYYFYSM-UHFFFAOYSA-N 459.955 4.318 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(Br)cc2)ccc1Cl 3249114 BTLNGMXXHPLAOR-UHFFFAOYSA-N 488.787 4.173 0 40 JIAB CC[C@H](c1nnc(SCCCn2c(=O)[nH]c3ccccc32)n1Cc1ccccc1)N(C)C 3568379 YFLVERCOGPGLSO-HXUWFJFHSA-N 450.612 4.165 0 40 JIAB COc1cc(-c2c/c(=N\[C@@H](Cc3c[nH]cn3)C(=O)O)c3cc(Cl)c(C)cc3o2)ccc1O 4439339 HPJMLMDISRNTQE-CICSQNLLSA-N 453.882 4.096 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccn2)cc1 4762294 VEGBESMCQDBMTD-QFIPXVFZSA-N 460.559 4.011 0 40 JIAB COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)Nc4ccc(Cl)cc4)ccc(=O)n2C3)cc1 5440997 BUVMSSCIAJLVEK-FUHWJXTLSA-N 492.963 4.414 0 40 JIAB biogenic,in-vitro CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(C)cc1 6078208 UICYPCYPTVEBRX-UHFFFAOYSA-N 480.634 4.496 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2CC)sc2c1CCC2 6878308 FFGSEKUQFGCJJE-UHFFFAOYSA-N 456.593 4.423 0 40 JIAB CCCOc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8613815 ZHJCVVNPJLYNSV-QGZVFWFLSA-N 498.070 4.249 0 40 JIAB CCOc1cc(C(=O)CCC(=O)O[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1O 8884604 DRUYVZHFGOZXAN-LLVKDONJSA-N 455.294 4.026 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)c3cc(I)ccc3Cl)c2C(N)=O)C1 8901423 KSXSIOYISYOYCG-MRVPVSSYSA-N 474.751 4.482 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1OC 9184769 YTYVDAGQBMQHRF-RUZDIDTESA-N 465.550 4.124 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc(OC)c1OC 9234024 OLFHPVAILQAZHA-YBFXNURJSA-N 456.520 4.004 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)NC1CCCCC1 9285283 CNCRTAKHDKMATF-UHFFFAOYSA-N 493.029 4.432 0 40 JIAB O=C(Nc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1)c1cc2ccccc2oc1=O 9368853 OBDOSUHQXZZIOR-UHFFFAOYSA-N 452.422 4.404 0 40 JIAB COCCCn1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 9412239 XCKKDXXSOCKUBX-LBPRGKRZSA-N 467.378 4.254 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@H]2CCSc3ccc(F)cc32)C1=O 9502424 HUJFYTJRAHPXJZ-CPJSRVTESA-N 463.534 4.099 0 40 JIAB O=C(COC(=O)CSc1nnc(NC2CCCCC2)s1)Nc1ccccc1OC(F)F 9545939 DFVZJXSKWXGJAO-UHFFFAOYSA-N 472.539 4.158 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc2ccccc2c1 9620604 LDTMDIJIZYAWKK-LJQANCHMSA-N 494.613 4.279 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(S(=O)(=O)N(CC)c2ccccc2)cc1 9824107 HWEMABMXFIHQKS-UHFFFAOYSA-N 466.559 4.293 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCCC2)cc1 9868059 JQHGZDFQTNQUPO-JOCHJYFZSA-N 469.632 4.140 0 40 JIAB CCn1c(SCc2cc(-c3cccs3)on2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9873327 FWHMREZSSVMLGI-UHFFFAOYSA-N 490.632 4.086 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c(C)c1 9981812 FHHGFNQMDXIOAJ-UHFFFAOYSA-N 496.567 4.376 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 10060014 FIOFDAZYQZTAAQ-UHFFFAOYSA-N 474.922 4.188 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)Nc4cc5c(cc4Cl)OCCO5)c(=O)c3s2)cc1 11294651 KMLLTSMZQQPHJC-UHFFFAOYSA-N 483.933 4.197 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CSc2nnnn2C[C@H]2CCCO2)cc1 11576514 UOACWRMQDRRTMZ-GOSISDBHSA-N 489.985 4.427 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 12475430 ONWPRAJDAPPZOJ-XMMPIXPASA-N 477.565 4.465 0 40 JIAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12484735 AVHIORPNBWFSPS-PKTZIBPZSA-N 479.602 4.452 0 40 JIAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 12542349 USWDHAUFQCVRCY-CQSZACIVSA-N 473.986 4.090 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cccc2c1=O 12786897 QHUNYNJNTUOYJN-UHFFFAOYSA-N 451.482 4.277 0 40 JIAB CC(C)(CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCCCC1 12817403 BOWGQBSASOFVHD-UHFFFAOYSA-N 450.004 4.135 0 40 JIAB O=C(c1ccc(F)cc1)N1CCC[C@H](C(=O)N2CCN(Cc3cccc4ccccc34)CC2)C1 12854121 SXPFGQYLJFJOJK-DEOSSOPVSA-N 459.565 4.176 0 40 JIAB CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 12887972 PEMBDPCYQVOASM-WRSRFLKKSA-N 486.616 4.085 0 40 JIAB biogenic Cc1csc(=O)n1CC(=O)OCc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 12926498 DXUXOTULFFCBSY-HXUWFJFHSA-N 476.348 4.332 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C)c1 13023896 MBOPTUQAYFHZCE-VWLOTQADSA-N 470.577 4.214 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c1C 13031212 IOPWIUVQGIBCJU-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB C[C@@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N1CCN(Cc2ccccc2)CC1 13115793 LEXMSPWBBNIWCK-CQSZACIVSA-N 483.947 4.227 0 40 JIAB Cc1nc(-c2ccccc2)nc2sc(C(=O)N3CCCCC3)c(OCCN3CCOCC3)c12 13692526 RGZUWNNDLPBTIB-UHFFFAOYSA-N 466.607 4.004 0 40 JIAB CC[C@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccccc1)S(C)(=O)=O 13711398 LTUDCIFHPDADOZ-LJQANCHMSA-N 459.008 4.073 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3ccccc3OCc3ccc(F)cc3)CC2)cc1 14122096 FCVQBEQMKOHVPQ-UHFFFAOYSA-N 464.537 4.250 0 40 JIAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2oc3ccc(OCC)cc3c2C)c(=O)[nH]c1=O 14623320 OQOSXPIBJJPBJD-UHFFFAOYSA-N 470.570 4.065 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 17156043 NLMRWBBWAWSYCP-IBGZPJMESA-N 464.587 4.119 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20493535 YUJYBTDAQWJFOL-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n(-c2nc3ccccc3s2)n1 21684483 MVIKULANKDTWNB-UHFFFAOYSA-N 495.630 4.463 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233628 RXHBWSYYPDBYFA-UHFFFAOYSA-N 472.538 4.126 0 40 JIAB COc1cc(CN(C(=S)NC(=O)c2cc(C)cc(C)c2)C2CCCCC2)ccc1OCC(N)=O 22741099 PPXRMBADTDZZBW-UHFFFAOYSA-N 483.634 4.026 0 40 JIAB Cc1cc(C)c(-c2cc(NC(=O)CN3CCN(C[C@@H]4CCCO4)CC3)n(-c3ccccc3)n2)cc1C 22790124 CKINCBFEQIEXNY-VWLOTQADSA-N 487.648 4.200 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1OC 23127009 QOMSJAHKJYOCTN-UHFFFAOYSA-N 495.626 4.130 0 40 JIAB CNC(=O)c1ccc(CN(C)c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 23994743 OTAYCOMBMPNOPG-UHFFFAOYSA-N 493.658 4.248 0 40 JIAB CCOc1ccc(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1S(=O)(=O)N(C)C 24329076 TWXHNGZHIBBNKM-UHFFFAOYSA-N 492.601 4.246 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)cc1 24609184 HKQTYPYCURWTOR-UHFFFAOYSA-N 497.661 4.238 0 40 JIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1Cc1nc(CNC(=O)c2ccccc2)no1)OCCO3 24983334 RVQKKUYTHSUGHC-GOSISDBHSA-N 474.561 4.159 0 40 JIAB COc1ccc(OC)c(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 28208771 XCDXCHHUERVWHM-UHFFFAOYSA-N 480.586 4.417 0 40 JIAB CC(=O)Nc1cccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1 31309822 ICSZLHBFGGTOAA-INIZCTEOSA-N 485.993 4.268 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)cc1 33254992 GLLXSLXVFGFIAM-UHFFFAOYSA-N 473.533 4.271 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(OC)ccc1OC)C(c1ccccc1)=N2 35372922 ZLCVRNYMCXOSPC-UHFFFAOYSA-N 466.607 4.089 0 40 JIAB CCCC[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 36055845 NNYGXAAMUGIMTC-OBTVHEKISA-N 453.579 4.373 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Oc4ccccc4)nc3)C2)s1 40146433 SNUUBHRCCQMZLB-QGZVFWFLSA-N 457.577 4.283 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCSc1ccccc1)S(=O)(=O)c1ccccc1 44792492 RSSKVUKDFCPVME-UHFFFAOYSA-N 491.034 4.452 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44884380 FIORFWDWPHMJDG-KRWDZBQOSA-N 465.015 4.158 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3[nH]ncc3c2=O)cc1Cl 51316614 AOWPSHCTBCEPNU-UHFFFAOYSA-N 494.335 4.294 0 40 JIAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)[C@H](C)N1CCN(c2cccc(Cl)c2)CC1 57063758 RFKFFRTUKKYGAC-INIZCTEOSA-N 454.958 4.147 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c1 57491868 LWDWGPPBPGIDEV-UHFFFAOYSA-N 457.964 4.228 0 40 JIAB COc1ccc(-c2noc(-c3cccn(CC(=O)Nc4c(C)cc(C)cc4C)c3=O)n2)cc1OC 57511317 JUFFCSKOQKSVEN-UHFFFAOYSA-N 474.517 4.146 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)OCc1csc(-c2ccccc2)n1 57963255 VVZOSWNCQUEUPM-UHFFFAOYSA-N 462.618 4.332 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCCC1 59444548 GAVFQJPORBQQSC-UHFFFAOYSA-N 479.440 4.131 0 40 JIAB CC(C)[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCC[C@@H](C(=O)NC2CCCCC2)C1 89775809 HMXJPBODKBQCBI-SQHAQQRYSA-N 477.649 4.211 0 40 JIAB COc1ccc(C2=NO[C@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)c(OC)c1 100204720 CNWBHVZCBOHMBJ-ORHNPHHUSA-N 468.509 4.032 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(F)c(F)c4)[C@H]3C2=O)cc1 102766547 MEOVXIPFMQXRAW-XPWALMASSA-N 450.441 4.415 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 113934170 PVZPICZBPFXWRF-GOSISDBHSA-N 454.548 4.131 0 40 JIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 216495028 PZWWTURMQIKWQW-ROUUACIJSA-N 464.031 4.239 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(OC)c(C)c1 223210237 GHPNHFODHZLCDV-INIZCTEOSA-N 480.999 4.190 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223870048 MPDYPAHVFBEYAS-DHIUTWEWSA-N 456.527 4.453 0 40 JIAB CCc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1 224602970 BLPHJVYTRBBVDJ-UHFFFAOYSA-N 491.657 4.357 0 40 JIAB Cc1cccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)c1C 224604030 CGZGMHFKZYUWPG-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3cc(OC)ccc3OC)S(C)(=O)=O)cc2)c1 224722223 UFCSYVZQNZASTN-UHFFFAOYSA-N 484.574 4.069 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 224776745 RZGSUFVYTSNFPY-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224794898 OUHFAEHIDGGWQI-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1 225660186 HBXQFUDZVJVNJR-IZZNHLLZSA-N 498.612 4.277 0 40 JIAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225996686 CXMXQRPMYOOZKF-UHFFFAOYSA-N 460.909 4.192 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1 226087633 IFBMLFVVUWFBOS-UHFFFAOYSA-N 469.401 4.024 0 40 JIAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(Cc3ccccc3OCc3cccnc3)CC2)n1 257261869 LJCVQRRHGVXALS-UHFFFAOYSA-N 459.594 4.015 0 40 JIAB Cc1cncc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 257265877 MASGSDMGTZBZCK-AREMUKBSSA-N 472.029 4.262 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 260761084 FCEYGPJFBPQYHL-KBMIEXCESA-N 480.586 4.146 0 40 JIAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 408560001 BNEHAJJRYGJTAI-UHFFFAOYSA-N 459.424 4.208 0 40 JIAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21 408568530 HZPNFBKHZYPKDX-GOSISDBHSA-N 461.537 4.344 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 408631090 ZWQPUSZCIMCDJY-UHFFFAOYSA-N 457.939 4.132 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1C 408649268 KXOSYCBCLMXEBE-SFTDATJTSA-N 452.938 4.372 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408675249 GVKLURIQDBTGTI-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1 408846776 RVEZXEAZKDTCQZ-OKGRRGNVSA-N 495.604 4.273 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1 408922366 ZTAORRKRBZQTMH-UHFFFAOYSA-N 454.617 4.240 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1 409160111 XQNMAMHIGYAKGR-FQEVSTJZSA-N 491.975 4.069 0 40 JIAB CCOc1cc(Cl)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC 409236694 GIGKOIHFXBPYKF-YBFXNURJSA-N 471.941 4.231 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C 409360679 BVDXJLYEHHKZLX-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)CSCC(=O)N2CCC[C@H]2c2cccc(OC)c2)c1 535261823 LLQTXCAVXNOTCI-ZEQRLZLVSA-N 468.619 4.464 0 40 JIAB CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)N(CCC(C)C)CC(=O)O 585268222 XRVPPVXVYZFJPO-UHFFFAOYSA-N 466.626 4.461 0 40 JIAB O=C(CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)Nc1cccc(F)c1 643588641 IYCGRHYNHUNUEX-UHFFFAOYSA-N 467.585 4.158 0 40 JIAB Cc1ccccc1NC(=O)N1CCC2(CC1)[C@@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549174650 OLHWDVHCGDONOQ-HSZRJFAPSA-N 462.594 4.098 0 40 JIAB Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)c1cc(N2C[C@H](C)O[C@H](C)C2)ccn1 1631620954 VPAIQOMHZSRQST-SLFFLAALSA-N 450.583 4.271 0 40 JIAB O=C(CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)N1CCOCC1 937458 GEUHFYCLONCTBA-UHFFFAOYSA-N 463.584 4.065 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc2ccccc12 941717 IBFMLFHLNODQMH-RUZDIDTESA-N 478.504 4.229 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)cc12 1373285 VMWCZIGNZLXSIY-UHFFFAOYSA-N 456.594 4.319 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)N2C1=O 2250045 UDEDYAUDDUXKKX-RBBKRZOGSA-N 466.559 4.486 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc(OC)c1OC 2411872 YSYOXQDGVMRWDP-QHCPKHFHSA-N 481.545 4.488 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(-n3nncc3-c3ccccc3)cc2)c(OC)c1 2697035 AVUQWSWOEPKPRJ-UHFFFAOYSA-N 459.531 4.078 0 40 JIAB O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1ccccc1Cl)c1ccncc1 2747263 JYBLWNCFHGQZGF-GOSISDBHSA-N 457.715 4.409 0 40 JIAB COc1ccc(-c2c/c(=N\CC(=O)OCC(=O)Nc3ccc(C)cc3)c3ccccc3o2)cc1 3246480 PSJBFJNRWFIVNR-WEMUOSSPSA-N 456.498 4.499 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)cc1 3459455 FDBYKYHXPCFCSD-QHCPKHFHSA-N 497.617 4.070 0 40 JIAB CCC(CC)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 3841289 NCSFAHJYZOBXEW-UGKGYDQZSA-N 453.970 4.485 0 40 JIAB biogenic,in-vitro CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6195336 ICLSQPJLXHHJDP-UHFFFAOYSA-N 481.618 4.177 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=S)NC[C@@H]3CCCO3)cc2c1 6282530 DIUOILUSCZSSNQ-NRFANRHFSA-N 472.010 4.246 0 40 JIAB CCC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1 6501399 MYCXMKHBBCZEKZ-JOCHJYFZSA-N 498.990 4.393 0 40 JIAB CCOc1ccccc1Nc1nnc(S[C@H](C(=O)N2CCOCC2)c2ccccc2)s1 8720663 ZTEBSSBGRAYDGW-IBGZPJMESA-N 456.593 4.373 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(C)c3)s2)NC(=O)N[C@H]1c1ccco1 8756387 YJTBUUBFJUQKGT-KRWDZBQOSA-N 471.564 4.147 0 40 JIAB O=C(c1cn(Cc2ccccc2)nc1OCc1ccccc1)N1CCN(c2ccccc2)CC1 8842388 MTFLCPIFAPIWAM-UHFFFAOYSA-N 452.558 4.473 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 8862042 SBZQRBKFCMFCSU-UHFFFAOYSA-N 493.614 4.132 0 40 JIAB Cc1cc2oc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 8915290 WTMVAZJHAQPHBP-HNNXBMFYSA-N 480.369 4.238 0 40 JIAB COc1ccccc1C(=O)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 8921076 NOUIVLWIIMEZPS-DEOSSOPVSA-N 466.331 4.465 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2Cc2ccco2)cc1 9010718 FRNFZFQMURXSSU-OAHLLOKOSA-N 462.531 4.116 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)OCO4)cc1 9225476 LMVQCFNUUKDNKS-UHFFFAOYSA-N 475.476 4.129 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9245533 RXZLGDDWWFLVBR-UHFFFAOYSA-N 480.615 4.025 0 40 JIAB CCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1OCC 9409041 DWHQRLRUALTOCU-XMMPIXPASA-N 451.523 4.161 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccc(C)cc2)CC1 9493470 DQSSXGVPQSQTAC-UHFFFAOYSA-N 494.617 4.145 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 9501826 CZCUXYNZOKMONK-UHFFFAOYSA-N 476.533 4.273 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2CC)sc(C)c1C 9507485 NRPQTEVMLONMHK-UHFFFAOYSA-N 458.609 4.475 0 40 JIAB Cc1cccc(C)c1-n1c(SC[C@@H]2CCCCO2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 9509221 BTPBGKPYIODPCW-FQEVSTJZSA-N 486.663 4.463 0 40 JIAB COC(=O)c1ccc(COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)Nc3ccccc3)cc2)cc1 9540123 HCCGVVCEYNEVIG-XMMPIXPASA-N 471.513 4.319 0 40 JIAB O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ncc(C(F)(F)F)cc1Cl 9577692 NNHZSKXNDGNUIR-UHFFFAOYSA-N 486.830 4.060 0 40 JIAB O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccccc2)c1=O)Nc1ccccc1 9598771 CXMVTDZJZZQGBH-UHFFFAOYSA-N 475.570 4.307 0 40 JIAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)c1 9713533 CNDVTNHYNYGEKP-UHFFFAOYSA-N 490.585 4.392 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CCCCC4)cc3)c12 9716325 BECUIRJYJHKCOY-OAQYLSRUSA-N 493.633 4.219 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C2CC2)cc1 9724925 QIOMECNIJOUZQH-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC 9973031 LLVGSANQLWJKQJ-IGVUGNCQSA-N 462.930 4.496 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 10032355 XLIISKDBFPCMDW-RPLLCQBOSA-N 491.975 4.107 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 10812271 HHBCVHKLLHXHCK-ZDUSSCGKSA-N 463.806 4.346 0 40 JIAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CC=C(c2c[nH]c3ccccc23)CC1 11072709 AWFLBSWDMNJRHB-QHCPKHFHSA-N 469.994 4.290 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2ccccc2-c2ccccc2)c1 11619039 YEDLMRYYCGSFPA-UHFFFAOYSA-N 467.591 4.443 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 12135926 RKUOPNOONLRSCJ-JOCHJYFZSA-N 490.677 4.083 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(OC)ccc(C)c2s1 12140907 YSPQLWRURSYDFX-UHFFFAOYSA-N 489.663 4.152 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)C1 12691420 UNEVBUIYQNXFNR-FPOVZHCZSA-N 454.954 4.327 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 12924919 IKFSQZYXYWQMSK-JOCHJYFZSA-N 477.630 4.149 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13032281 GERQEIUQZGBJGS-AREMUKBSSA-N 485.588 4.212 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2cccc(F)c2)N(c2ccc(C)cc2)N1 13038491 DODPQHGGCPUGBL-BJKOFHAPSA-N 454.505 4.254 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n(C3CCCCC3)c(=O)c3ccccc3n12 13086595 MKQARMVBNUWVEM-CALCHBBNSA-N 453.612 4.431 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)CCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)c2ccccc2O1 13114589 PGLNPFLTRNNCGC-RUZDIDTESA-N 469.541 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(N2CCCCC2=O)cc1 13165407 GKXHWCZDTBLMBR-UHFFFAOYSA-N 485.606 4.029 0 40 JIAB COc1cc(/C=C2\S[C@@H](N3CCC(Cc4ccccc4)CC3)NC2=O)cc(OC)c1OC 13750649 WHWIHFFIJORWIW-GJISQHIDSA-N 454.592 4.155 0 40 JIAB CCc1ccccc1N(CC(=O)N(C)Cc1ccc(OC)cc1)S(=O)(=O)c1ccccc1 13858195 BYXBZMOBMBNNOK-UHFFFAOYSA-N 452.576 4.112 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cc(Cl)ccc1Cl 15238350 ZACQTFZULNWXDD-NLFFAJNJSA-N 485.367 4.423 0 40 JIAB O=C(CSC1=NC(c2ccccc2)=NCN1c1ccccc1)N1CCN(c2ccccc2)CC1 15860587 KEIODFAXEXVKAZ-UHFFFAOYSA-N 469.614 4.349 0 40 JIAB COc1ccc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1 15913066 CGJKVLHBJDFMGJ-GOSISDBHSA-N 451.470 4.154 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H](c3ccc(Cl)cc3)c3nccn3C)cc2)CC1 16262235 JWFWAWBKTCBSJU-JOCHJYFZSA-N 487.025 4.014 0 40 JIAB CC(C)CNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](C)NC(=O)OCc3ccccc3)cccc12 16575292 OMRWJJOHFJKWSO-GOSISDBHSA-N 483.590 4.028 0 40 JIAB COc1cc([C@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc(I)c1O 17086056 YIKLNFAMXRHQHE-PWJLMRLQSA-N 470.332 4.046 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCc3ccccc3CN3CCOCC3)cc12 18213919 URLRAGGKOXUWTG-UHFFFAOYSA-N 478.593 4.356 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19221986 XDXBAPDFEPSAPP-AREMUKBSSA-N 483.620 4.240 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 19947591 YZCNAMQTAOKVHJ-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 20236198 OZFAWRSMHZHFPO-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1)Nc1ccccc1 21711625 QJSOYNYRTVXMPT-UHFFFAOYSA-N 478.526 4.128 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccccc1OC(F)F 21841737 DYWCLFOWEHILDZ-UHFFFAOYSA-N 473.398 4.100 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1 22577781 JYGYFTNVZXJEMI-UHFFFAOYSA-N 466.588 4.198 0 40 JIAB Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1 22604146 CDKJWRFOJGWDBW-UHFFFAOYSA-N 473.558 4.110 0 40 JIAB CCOc1ccc(CCNC(=O)C[S@@](=O)CCCOc2ccc(Cl)cc2)cc1OCC 24829308 VTPLKXRCVBKKGR-WJOKGBTCSA-N 468.015 4.014 0 40 JIAB NC(=O)C1CCN(C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)CC1 24937757 KUVAVXOSIJTOLG-UHFFFAOYSA-N 454.983 4.009 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(OC)c1 28208769 QARBSGIWCPXQHW-UHFFFAOYSA-N 480.586 4.417 0 40 JIAB COC(=O)/C=C/c1ccc(OCc2nnc(-c3ccc(Br)s3)o2)c(OC)c1 31808910 WPQSERGMIWPBMD-XBXARRHUSA-N 451.298 4.334 0 40 JIAB Cc1cc(I)cnc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1 32125180 IMQJMXXNKZWJSY-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 32901539 BDSWXHQDZIPOLV-FCHUYYIVSA-N 494.592 4.225 0 40 JIAB O=C1S/C(=C\c2ccccc2)C(=O)N1CN1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1 33374755 WXCZPCRQUKWHSP-AQTBWJFISA-N 458.927 4.064 0 40 JIAB COc1ccc(C(=O)NC[C@@H]2C=C(C)[C@H](Cc3nnc(-c4cncn4C)o3)C[C@H]2C(C)C)cc1 35442804 CDDASGPZNGMHCU-ONTIZHBOSA-N 463.582 4.306 0 40 JIAB biogenic,in-vitro O=S(=O)(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1ccc(C(F)(F)F)cc1 38670412 MODDOHXKPBCWID-UHFFFAOYSA-N 460.441 4.226 0 40 JIAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O 39546553 YVWODNONGPVXJE-DYLOWECHSA-N 460.615 4.054 0 40 JIAB Cc1csc2nc(COc3ccccc3NC(=O)COc3ccccc3Cl)cc(=O)n12 41077390 KJVVREHEJWPUET-UHFFFAOYSA-N 455.923 4.314 0 40 JIAB Cc1cc(-c2cc(NC(=O)COc3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)ccc1OC(C)C 41156964 TUXHXUPILYCSBR-HXUWFJFHSA-N 483.590 4.023 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1 45922793 CAQFHVNCLOUREO-UHFFFAOYSA-N 466.538 4.028 0 40 JIAB CN(C[C@H](O)CN1CCCC1=O)c1nc(CSc2ccccc2)nc2sc3c(c12)CCCC3 48355631 YVEKUZSJRMCXJZ-KRWDZBQOSA-N 482.675 4.282 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)Nc1cccc(Cl)c1 57486420 TYYAKZYUKHLIKV-UHFFFAOYSA-N 460.342 4.219 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)c1 57492367 IRSLGOSPOITXFI-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)c(OC)c1 59294175 MJJOMQFFMBAVEY-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB COc1ccc(-c2nc(Cn3ccn4nc(-c5ccc(OC)c(OC)c5)cc4c3=O)c(C)o2)cc1 64977529 PHQGVCIUKJXSKM-UHFFFAOYSA-N 472.501 4.201 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)c1 67318346 BWNDKVNPQJWYCL-UHFFFAOYSA-N 451.486 4.369 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(Cl)cc3)c2C)c(Br)c1 67322466 FDIMPVWXCBPXMZ-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB Cc1ccccc1CN1CCC(NC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)CC1 69640449 BRSDYRBNULLDMG-UHFFFAOYSA-N 484.522 4.263 0 40 JIAB C[C@H](CCC(=O)Nc1ccncc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72325125 FPPUCHSZOAXXQG-OLVWRROUSA-N 484.681 4.398 0 40 JIAB biogenic CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C)cc1C 223182672 WMHTXGLSHWITNS-QGZVFWFLSA-N 465.000 4.490 0 40 JIAB CC(C)C(NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)C(C)C 223674935 UYVCAYFACKUYFG-UHFFFAOYSA-N 451.401 4.056 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 224163492 VQGKXYBBMJCZQM-UHFFFAOYSA-N 456.589 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(SC(C)C)s1 224374975 LVNSEVMQRWEKSF-UHFFFAOYSA-N 454.643 4.020 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCc2ccc(F)cc2)cc1OC 225129577 LRXYFQUBKPHSEY-HKWRFOASSA-N 454.523 4.034 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(Cl)c3)CC2)cc1 225477660 RNRVQHOSQJHEEJ-UHFFFAOYSA-N 471.804 4.450 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(C(C)C)c1 225661030 DYPORSGSKSOWAU-DNQXCXABSA-N 463.607 4.474 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 408623617 YHWAHPIDNTXFIE-UHFFFAOYSA-N 479.602 4.311 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(F)cc1 408643194 FTSQGDDYQZEFKG-IAGOWNOFSA-N 475.303 4.324 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408649320 XSAFDEICBVIWDS-CVDCTZTESA-N 470.525 4.275 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N(C)Cc1ccccc1 408675826 KZHRDLPSFGTOOD-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)o2)C1=O)Nc1ccc2c(c1)OCO2 409166593 FMYNJUWQXUSIKA-JMIUGGIZSA-N 466.446 4.489 0 40 JIAB OC1(COc2cccc(Cl)c2)CCN(Cc2cccc(OCCCn3cccn3)c2)CC1 585271081 IXXMDEFOQBHPLL-UHFFFAOYSA-N 455.986 4.412 0 40 JIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCn4ccnc4)c3)C2)c1 585272496 NZPLTMBAGLVQGG-VWLOTQADSA-N 455.986 4.330 0 40 JIAB O=C(Nc1cc(-c2ccc(Br)s2)[nH]n1)c1cccc(NC(=O)[C@@H]2CCCO2)c1 617361860 PSNKJOHZTNIWHQ-AWEZNQCLSA-N 461.341 4.271 0 40 JIAB COc1cccc(OCC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)c1 643581940 IBEZGFNWZOKOQA-UHFFFAOYSA-N 465.521 4.242 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2Cl)cc1 656078 OMZAXRLFGXTIQH-UHFFFAOYSA-N 458.923 4.211 0 40 JIAB O=C(CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCCc2ccccc21 899910 HEFPQBGOQDAHEA-OAQYLSRUSA-N 481.597 4.280 0 40 JIAB Cc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1C 914298 OPKXKPNZUHLIDT-UHFFFAOYSA-N 480.571 4.134 0 40 JIAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 914828 KHRNMCDZELKULC-UHFFFAOYSA-N 494.569 4.306 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccc3ccccc23)cc1 1104513 LFWLLYNUZCUXLO-LFIBNONCSA-N 467.616 4.443 0 40 JIAB CC(=O)c1cccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c1 1361403 UAWOZBNAODIVTE-UHFFFAOYSA-N 455.543 4.421 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1 1380160 YUMQRFGENIIAOF-DEOSSOPVSA-N 462.502 4.464 0 40 JIAB CCOC(=O)[C@@H](C)Oc1ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc2c1C 2129267 HIDBWLGDIIOFQN-CQSZACIVSA-N 450.443 4.214 0 40 JIAB biogenic CC(C)[C@@H](C(=O)OCC(=O)c1ccc(F)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 2191089 QEIYEIYHGOJUEV-SFHVURJKSA-N 452.265 4.179 0 40 JIAB CCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 2436623 UUCRNNGOHQXVHM-XMMPIXPASA-N 464.562 4.477 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3ccc(OC)cc3)c3ccc(OC)cc3c2=O)cc1 2687986 XXSWTIIKGFJCQZ-UHFFFAOYSA-N 479.554 4.299 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccc(Cl)cc1 2974404 UZGOLIWUPVJUBO-UHFFFAOYSA-N 473.982 4.360 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)c2nnc(-c3ccccc3Cl)o2)c1 3226146 CIBPQWXRBRBIOJ-UHFFFAOYSA-N 453.907 4.446 0 40 JIAB CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1C(F)(F)F 3419337 JDJIDWZZQVBJPE-UHFFFAOYSA-N 465.291 4.117 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3F)c2)cc1Br 8710334 SXYHDDWZUXJACS-UHFFFAOYSA-N 493.354 4.328 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)N4CCc5ccccc54)nnc23)cc1 8725839 MTPPYTHBFIUULE-QGZVFWFLSA-N 497.580 4.112 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccccc1SCC(=O)N1CCc2ccccc21 8726360 CDRPIXOHQXXYLY-UHFFFAOYSA-N 473.598 4.457 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc(OC)c1OC 8835766 APROFUDMWICEQQ-UHFFFAOYSA-N 483.512 4.458 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc(=O)c2cc1C 8868798 AYDHZUVNOWZQCA-HNNXBMFYSA-N 454.548 4.083 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnc(Cc4csc(C)n4)o3)n2)c1 8893880 YIFAZJUSDKGRAQ-UHFFFAOYSA-N 489.604 4.297 0 40 JIAB Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9016100 OHCBNIMPPZYYOT-LJQANCHMSA-N 465.557 4.194 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 9063727 CUVPZPOQQHDNOY-UHFFFAOYSA-N 461.965 4.096 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCc2sc(NC(=O)c3ccc4c(c3)OCO4)nc21 9132492 SLJZSRBIQTVMNC-CRAIPNDOSA-N 463.559 4.291 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc(-c2cccs2)nc2ccccc12 9217315 MTSIWGBLFOGDOS-UHFFFAOYSA-N 459.575 4.270 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C(=O)NCc1ccccc1 9244480 MYHBQNWFCLTBBO-GOSISDBHSA-N 450.560 4.113 0 40 JIAB COc1cc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)o2)cc(OC)c1OC 9317582 HVCHPPAMKWBXRT-KRWDZBQOSA-N 455.536 4.048 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2I)C[S@@](=O)C3)c(C)c1 9413580 DYXMDPLIAANQMF-MHZLTWQESA-N 491.354 4.108 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSC1=NN(c3ccccc3C)C(=S)C1)CC2 9429251 HILRCACKRYGRCW-UHFFFAOYSA-N 455.605 4.181 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCC(Cc2ccccc2)CC1 9510143 KSIYGDPLTYHZDO-UHFFFAOYSA-N 471.630 4.309 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccccc2C)c1 9577275 XLEZXMKOBUFFKG-UHFFFAOYSA-N 458.547 4.262 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)c1 9613154 AQOUOENMNJEKPW-UHFFFAOYSA-N 487.965 4.129 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)c1C 9665304 FVDPDXQVZIWXQI-UHFFFAOYSA-N 477.586 4.434 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccco1 9674290 JLAHHCWPGDNEBI-LEWJYISDSA-N 458.543 4.439 0 40 JIAB C[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9723836 LZUUFPOCGKXGHG-INIZCTEOSA-N 475.599 4.386 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)NCc1ccccc1CN1CCCC1 9740443 ZLYGVJLRIQGGFC-UHFFFAOYSA-N 464.616 4.099 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(oc3ccccc32)c1=O 9751712 IAKPMGQMPLLQFD-UHFFFAOYSA-N 451.504 4.070 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)Cc2csc(N3CCCC3=O)n2)c2c[nH]c3ccccc23)cc1 9877568 VPKIFUNNCAJMSR-JOCHJYFZSA-N 487.629 4.308 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 9948753 GSLCGKKQNFHIBO-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cc(Cl)cc(Cl)c1OC 10119877 UKKJUHHONQUVTF-UHFFFAOYSA-N 450.307 4.429 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1NC(C)=O 10217259 UEJGLYSNKNJOKI-UHFFFAOYSA-N 479.352 4.155 0 40 JIAB C#CCOc1ccccc1[C@H]1NC(=S)N(c2ccc(OC)cc2)C(C)=C1C(=O)Nc1cc(C)on1 10358954 NNKUDYJBLRPYBR-XMMPIXPASA-N 488.569 4.352 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 10422288 HPQQWUIRBHBFON-UHFFFAOYSA-N 479.531 4.441 0 40 JIAB Cc1ccccc1Cn1cnc2c(cnn2CCNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1=O 12072178 OBWFYWLYIUYCQP-UHFFFAOYSA-N 490.007 4.231 0 40 JIAB O=C(CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)NCc1nc2ccccc2[nH]1 12377051 POSGOBOFSLZZPC-UHFFFAOYSA-N 465.542 4.229 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)o1 12478320 PSFCQRFFKKBJBU-HSZRJFAPSA-N 490.564 4.141 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)c1C 12522523 NVQYCDKEBDRLKS-UHFFFAOYSA-N 479.668 4.075 0 40 JIAB Cc1ccc(NS(=O)(=O)c2c(F)cc(F)c(Cl)c2F)cc1S(=O)(=O)N1CCCCC1 12550917 XMGZBAQKHZXSAK-UHFFFAOYSA-N 482.933 4.041 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCC(=O)c4ccccc4)o3)cc2)CC1 12645504 QHUSQASNVUAXLG-UHFFFAOYSA-N 457.577 4.132 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1 13031175 IRTDWEXKVZAMKM-AREMUKBSSA-N 470.577 4.072 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)NCc3cccc(Cl)c3)C2=O)cc1C 13112394 ZWPYVSOUUSZEDK-SANMLTNESA-N 461.949 4.069 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nc3cc4c(cc3cc2CC)OCO4)nc1C 13503609 XXHMCPXLMXRTAI-UHFFFAOYSA-N 459.549 4.198 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2F)o1 13505993 XFQRUVRLQOKAFS-HSZRJFAPSA-N 483.565 4.352 0 40 JIAB CCc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13507077 VONBXDJQLIUMBH-SANMLTNESA-N 473.573 4.405 0 40 JIAB Cc1ccc(SCCNC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13678026 GCPNEFZGYWYOLP-XMMPIXPASA-N 482.627 4.001 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c1 13683231 UQAQPDUOZPLULZ-DEOSSOPVSA-N 466.559 4.210 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)cc1 14127025 XREGQOFUYYZOPM-UHFFFAOYSA-N 461.385 4.450 0 40 JIAB CC(=O)NCc1ccc(S(=O)(=O)N(C)Cc2ccc(-c3ccc(Br)cc3)o2)cc1 14229983 YUWZLJAYVQBFPX-UHFFFAOYSA-N 477.380 4.166 0 40 JIAB Cc1ccc2c(c1)c1c3n2CCN(S(=O)(=O)c2cc4oc(=O)n(C)c4cc2Cl)[C@@H]3CCC1 15083560 SCNKZWRREBWRNV-GOSISDBHSA-N 471.966 4.130 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCOCC3)c2C(=O)Nc2ccccc2)C1 15946056 TXTFDFNHNAHGBZ-KRWDZBQOSA-N 455.624 4.422 0 40 JIAB CCSc1nc2n(n1)[C@@H](c1ccc(C(=O)O)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316867 MEPNVHXZDOOUQE-IBGZPJMESA-N 465.535 4.025 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc(CN2CCCCC2)cc1 17863043 OHJZWPWPMLDACO-UHFFFAOYSA-N 458.400 4.454 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(O)cc1O 18320305 AVOKPOKWQNOGCV-JOCHJYFZSA-N 461.499 4.166 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@@](Cc2ccc(Br)cc2)(N2CCOCC2)S1 19806018 LXGRBCXDAJLZNK-OAQYLSRUSA-N 460.397 4.134 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cc(C)ccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936075 RYUJFESOEKOFSH-QHCPKHFHSA-N 468.575 4.403 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N[C@H](C)c1ccc(Br)cc1 20022018 JVDZMPWXRBYQNF-QGZVFWFLSA-N 495.439 4.188 0 40 JIAB O=C(CSc1nc2nccnc2c(=O)n1Cc1ccc(F)cc1)Nc1ccccc1C(F)(F)F 20486910 UVJQFXOHIGXJRH-UHFFFAOYSA-N 489.454 4.124 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)CC1 22101803 WTYDTVIRHFIGOD-INIZCTEOSA-N 491.679 4.472 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)S(C)(=O)=O)cc1 22231523 RYPQHGHCLVHAKN-UHFFFAOYSA-N 472.994 4.310 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22428740 XMVPPTFTTGSEAI-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22518340 ODHPJSILVMPTKZ-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22532331 WFNFUKHXXZMRPA-QHCPKHFHSA-N 480.586 4.229 0 40 JIAB CC(=O)O[C@H](CN(C)S(=O)(=O)c1ccc(C)cc1)Cn1c2ccccc2c2ccccc21 23118714 NUGLGQYZZWUFMY-HXUWFJFHSA-N 450.560 4.355 0 40 JIAB COc1ccccc1N1CCN(c2nnc(SCC(=O)Nc3nc4ccccc4s3)s2)CC1 23139925 LPVNTFKBKKKGCS-UHFFFAOYSA-N 498.659 4.214 0 40 JIAB COc1cccc(CSc2nc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cc(=O)[nH]2)c1 23242544 QBALPVZDZFWMFZ-UHFFFAOYSA-N 465.453 4.151 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cn1nc(-c3ccc(F)cc3)oc1=O)CC2 23957249 GZUSXPGDNUIPCK-XMMPIXPASA-N 461.493 4.265 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C 24769550 PKCIGSCNVDJMIK-LJQANCHMSA-N 457.983 4.039 0 40 JIAB Cc1ccc(C)c(-n2nc(C)cc2NC(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)c1 24924219 YVAWJXSXNQSJIY-UHFFFAOYSA-N 473.499 4.325 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(C)c4nc5ccccc5nc43)cc(-c3ccco3)nc21 25092080 HYKLHVPBFSQZOC-UHFFFAOYSA-N 453.506 4.312 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)NCCCn2cnc3ccccc32)[C@@H]1c1ccccc1OC 25400324 UVUSTZWESLAJLS-LVXARBLLSA-N 462.594 4.331 0 40 JIAB CCCCCCOc1ccc(/C=c2/sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)cc1OC 26896326 WBSKDDGXOHHQTJ-WWOVWOHCSA-N 493.585 4.179 0 40 JIAB COc1ccc2cc(/C=C/C(=O)N3CCNC(=O)[C@H]3c3c(C)nn(-c4ccccc4)c3C)ccc2c1 31777825 HMDCRYGHLJNZRP-DCEUBDQSSA-N 480.568 4.364 0 40 JIAB CCc1c(C)sc2nc(SCc3cc(=O)n4c(n3)sc3ccccc34)n(CCOC)c(=O)c12 32670112 CEZLVXHHEOVOMA-UHFFFAOYSA-N 498.655 4.490 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1 33271993 MMHAAWZLHHBBEM-UHFFFAOYSA-N 450.516 4.230 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl 33556043 QZFBRTAAACEHOE-UHFFFAOYSA-N 479.341 4.453 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33702372 CCZSKVHCPCYWIL-JOCHJYFZSA-N 497.621 4.173 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cc(Cl)ccc4OC)c3C)C2=O)o1 33702475 FZNXPXMPSWYGBD-ZDLGFXPLSA-N 483.908 4.229 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)ccc1C)Cc1ccccc1 33870561 PIYXDZDFLXIOQA-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 34857822 FVYLVKRAAOHHME-UDWIEESQSA-N 495.992 4.063 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)cc2c1 35313509 UOPHVKHNQXFLGI-HSZRJFAPSA-N 450.535 4.074 0 40 JIAB COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(OC(F)(F)F)cc3)n2)cn1 35425380 UCFXPNPYZHMOOH-SFHVURJKSA-N 464.444 4.393 0 40 JIAB biogenic,in-vitro COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)cc1C 36128053 PYDFTZNRSVPBCG-RTWAWAEBSA-N 458.624 4.207 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399514 PPBVWBJJEHTVRY-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB COc1cc(CN(C)C(=O)CN(C)CCOc2ccc(Br)cc2)ccc1OC(F)F 49590377 JYQQRVUCLQPANV-UHFFFAOYSA-N 487.341 4.028 0 40 JIAB Cc1ccc2c(c1)N(C(=O)CSc1nc3ccccc3c(=O)n1Cc1ccc(F)cc1)CCO2 51357566 OGSJBXIXHKONPB-UHFFFAOYSA-N 475.545 4.410 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccsc2c1=O 67209271 YNHKQMAKXLVGHB-UHFFFAOYSA-N 494.617 4.336 0 40 JIAB Cc1cc(C)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c(=O)c1S(=O)(=O)c1ccccc1 67255288 DQADETFHVMLMRT-UHFFFAOYSA-N 465.358 4.243 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 67689462 JXXGCFIQKHVYFA-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccnc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)n1 72203539 SSPZFHMZZISELB-QZTJIDSGSA-N 478.590 4.033 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1(c2cccc(F)c2)CCOCC1)c1ccccc1 95369458 WTBVXUSJNBEWCX-VWLOTQADSA-N 460.549 4.031 0 40 JIAB COc1cc2c(cc1OC)CN(CCC(=O)Nc1ccc(Oc3ccc4c(c3)OCO4)nc1)CC2 96223119 WQSGWUJKLHCRFI-UHFFFAOYSA-N 477.517 4.007 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2)C(=O)N1CCOCC1 101507582 PMZXNAUXNJQUOT-OMZCGLGVSA-N 488.629 4.333 0 40 JIAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 102767065 WQVPVJGZFPWLKP-ZIAGYGMSSA-N 452.363 4.154 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103511443 AGWUBVMQQFZIIK-KEZOAJOQSA-N 485.927 4.110 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 138837300 WRNUPKQUOKPEQR-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 169678310 QSLWCGBKRYOZIA-YCEXZFRFSA-N 490.606 4.123 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222577185 QEWUJWWIBRHCTR-QFIPXVFZSA-N 454.929 4.244 0 40 JIAB Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@@H](C)C(=O)NC(C)(C)C 222692544 COUPOAVMLNRMIH-IBGZPJMESA-N 457.574 4.440 0 40 JIAB Cc1cccc(-c2noc(CN(C)C(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)n2)c1 223064090 BCZRPZZIUFSSFO-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(C)c1)S(C)(=O)=O 223166734 MPYFREYNWGWZCH-GOSISDBHSA-N 476.649 4.322 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223447382 NCQNFGDFNBGWEL-LJQANCHMSA-N 473.573 4.142 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 223562813 RIWMZCKMMOSOJL-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223634371 LHQFBOWVCSMNOZ-JOCHJYFZSA-N 478.973 4.372 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223692640 IZHJVJXVTQZQPB-RUZDIDTESA-N 494.613 4.136 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 223843556 FVVUSSJBWIQTBC-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCCN1CCOCC1 224598986 LTILKWMNYIVAHH-UIOOFZCWSA-N 491.661 4.105 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1 224634171 ORVNAPSHROEMCG-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1C 224735071 UCQMWPBUHXIRGR-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CCOc1ccc(C(=O)NCCc2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224799399 RFEOOODJFSDFMZ-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(OC)c2)c1C 225423176 WCDBSHPDMPMJQI-GOTSBHOMSA-N 499.662 4.077 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)c(C)c1 226054329 JATMKKXXGVOUPO-UHFFFAOYSA-N 469.401 4.080 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCC2(CC1)CN(S(=O)(=O)CC(C)C)CC(C)(C)C2 257244447 ILIGDURUQPOHTL-UHFFFAOYSA-N 463.688 4.042 0 40 JIAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H]21 257372929 LPSNVXYIFHFTSR-AUYDHNQWSA-N 488.034 4.133 0 40 JIAB COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 260830701 QFTTXOUHRKZTJO-BTYIYWSLSA-N 463.361 4.173 0 40 JIAB C[C@H](CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccccc1 260850836 RSXJADRROGTZQB-UZUQRXQVSA-N 470.978 4.216 0 40 JIAB COc1ccccc1CNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 408545287 JYQLHTFXZGEOCC-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408601492 BCCWFUGOAWROSK-UHFFFAOYSA-N 477.348 4.195 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3Cl)cc2)CC1 408609958 SPBLSCOPVPPCLF-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408623349 QEXUXZXJKIEOCL-UHFFFAOYSA-N 496.585 4.092 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1Cl 408635785 CJRZRAHGGDMHMQ-AWEZNQCLSA-N 487.405 4.440 0 40 JIAB CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(OCC)cc3)c(=O)c2c1C 409116415 LSUQJQWPZAMTCU-UHFFFAOYSA-N 487.647 4.058 0 40 JIAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(Cl)c(Cl)c2)c(=S)n1C 409165740 BIDYXDFPZGYDMP-UHFFFAOYSA-N 464.378 4.135 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409358448 UFKLSNDAIKCBSK-OUKQBFOZSA-N 469.998 4.091 0 40 JIAB Cc1cc(N(CC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)ccc1Br 409412010 POXYQBWQEXXTAL-UHFFFAOYSA-N 494.180 4.064 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cc(F)c(F)c(F)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524730029 RSRJNILNLIILET-CQSZACIVSA-N 493.434 4.258 0 40 JIAB biogenic COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NC3CCCCCC3)[C@H]21 604418627 METGQIDDBCGZNC-VWLOTQADSA-N 477.561 4.048 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC3CCOCC3)ccc21 643579359 UOFFIVOBWUPDDQ-UHFFFAOYSA-N 485.669 4.141 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)CCOc2cccc(F)c2)Cc2cc(F)c(F)cc21 643581424 QRSSIYZSWLOYFT-UHFFFAOYSA-N 491.554 4.370 0 40 JIAB COc1ccc([C@H](CC(=O)N[C@@H](CCSC)c2nc(C3CC3)no2)c2oc(C)cc(=O)c2O)cc1 1547138782 GSGDVLNKBQVMES-OALUTQOASA-N 499.589 4.055 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 651175 QDCSVEMQYDXWQJ-UHFFFAOYSA-N 473.554 4.352 0 40 JIAB COc1ccccc1-n1c(SCC(N)=O)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 755419 YYTVKGQDZOEZHU-UHFFFAOYSA-N 461.587 4.244 0 40 JIAB biogenic CCOc1ccc(OCC)c(NC(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c1 880745 VQHSPIAFAIWCLF-UHFFFAOYSA-N 459.593 4.012 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913781 HKRAUDPLWCJWRW-UHFFFAOYSA-N 482.583 4.076 0 40 JIAB Cc1cc(NC(=O)CCSc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2)no1 920139 SHPMOIZYYZWHMO-UHFFFAOYSA-N 452.414 4.308 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2c1 924854 RJXPMHPXONQSJJ-UHFFFAOYSA-N 494.544 4.138 0 40 JIAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)c5ccc6c(c5)OCCO6)nnc4c23)C1 929662 FJTQNWYWQPKLRV-GFCCVEGCSA-N 452.561 4.210 0 40 JIAB COc1cc(N(CC(=O)Nc2ccc(Cl)cc2C)S(C)(=O)=O)c(Cl)cc1Cl 1394057 YJFHQLOKXLCJJJ-UHFFFAOYSA-N 451.759 4.369 0 40 JIAB CCCCN(CCCC)C(=O)CSc1nnc2n(C)c(=O)c3c4c(sc3n12)CCCC4 1778477 OGQWYYQRDSYECG-UHFFFAOYSA-N 461.657 4.042 0 40 JIAB Nc1c(C(=O)NCc2ccc(Cl)cc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2247712 PARXNJBQJYVLBD-UHFFFAOYSA-N 471.904 4.468 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 2645487 HPJHSQLAKBCISL-OAQYLSRUSA-N 455.312 4.247 0 40 JIAB CC1=C(C(=O)OCC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=N1 2668498 VVFIKUHREPNZCN-JZVSFUAJSA-N 491.009 4.288 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)cc3)o2)sc(C(C)=O)c1C 3458890 LANPOKZUEPOJMM-UHFFFAOYSA-N 475.548 4.225 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 6101392 KLNQCEZHDBUEJB-UHFFFAOYSA-N 466.588 4.490 0 40 JIAB O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1 6143761 ZSPNUFNSAYVLAZ-UHFFFAOYSA-N 495.977 4.012 0 40 JIAB COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 6245244 QJCSPXHZSSUNMC-UHFFFAOYSA-N 468.623 4.004 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccccc1C(C)=O)n2CC 6346450 CLSCPYYJPYUEIY-UHFFFAOYSA-N 488.635 4.020 0 40 JIAB COCCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1-c1ccc(OC)cc1 6905471 RFSLYXKOWGZGHG-UHFFFAOYSA-N 481.603 4.454 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 8881769 MJFMTFPTDSCETF-QGZVFWFLSA-N 493.796 4.132 0 40 JIAB O=S1(=O)CC[C@H](N(Cc2cccs2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 9057908 UMWOZQDJAFSQOQ-IBGZPJMESA-N 453.651 4.174 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)c3ccc(OC(F)F)cc3OC(F)F)n2N)cc1 9119623 ODHHCELPVVBRSR-UHFFFAOYSA-N 456.421 4.145 0 40 JIAB COc1ccc(NC(C)=O)c(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c1 9189651 LVNZDOFJADIYPT-UHFFFAOYSA-N 489.557 4.338 0 40 JIAB Cn1c(=O)c2c(nc3n(-c4cccc5ccccc45)c(-c4ccc(Cl)cc4)cn23)n(C)c1=O 9281151 KWAZHXQQPMASKI-UHFFFAOYSA-N 455.905 4.149 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1ncnc3sc(C)c(C)c13)n2CCC 9491402 SDPSXARKAJYQRP-UHFFFAOYSA-N 458.613 4.010 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1ccccc1C(F)(F)F 9633286 QFMGYBSPPANVDQ-UHFFFAOYSA-N 482.414 4.297 0 40 JIAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 9724988 MPNVDBZGECFXNI-UHFFFAOYSA-N 499.017 4.158 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccco1)c1sccc12 9909485 CUOILUCMIRMPQB-UHFFFAOYSA-N 490.364 4.139 0 40 JIAB C[C@H](NC(=O)[C@@H](C)Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9947228 NVNLXFQBJZNBTQ-RBUKOAKNSA-N 483.597 4.451 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCc3coc(-c4cccs4)n3)nc2c1 9960008 RONGNLUONUHUPZ-INIZCTEOSA-N 483.571 4.371 0 40 JIAB CCn1c(CSc2nnc(C)n2C2CCCCC2)nc2cc(S(=O)(=O)N(C)C)ccc21 10014835 NTPYCYTYKGKEJK-UHFFFAOYSA-N 462.645 4.004 0 40 JIAB COc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1 10186882 LBBDNLQCPKNUKA-UHFFFAOYSA-N 472.013 4.059 0 40 JIAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)ccc1NS(C)(=O)=O 10314432 OOJRFOUCBOGGQB-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCc1ccccc1-n1c(SCc2nc(N)c3c(C)c(C)sc3n2)nnc1N1CCOCC1 11128985 FAVNTCMAAFXMNF-UHFFFAOYSA-N 481.651 4.162 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc4cccnc34)ccc2OC)cc1 12541804 FTJXGNYLQWQZIE-UHFFFAOYSA-N 463.515 4.305 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 12552148 NVZYJMKVTPTICG-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB C[C@@H]1CCN(C(=O)COC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2S1 12624280 UORVJRJMJCETPC-QGZVFWFLSA-N 454.592 4.175 0 40 JIAB Clc1ccc(-c2csc3ncnc(NCCCN4CCN(c5ncccn5)CC4)c23)cc1 12736670 ZRQCGKPFDVOZFA-UHFFFAOYSA-N 466.014 4.426 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1 12736740 JANHRCJDKMXWDG-UHFFFAOYSA-N 484.622 4.330 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)N2CCCC2)cc1 12791778 WDMFRWQHUWRUSW-VWLOTQADSA-N 497.592 4.202 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCN(Cc4cccc(Cl)c4)CC3)cs2)cc1OC 12899616 CYKOVCGOGOSDOC-UHFFFAOYSA-N 457.983 4.439 0 40 JIAB O=c1cc(CN2CCN(c3ncnc4cc(-c5ccc(Cl)cc5)sc34)CC2)nc2sccn12 12929903 NQKWJPDIFHSBEI-UHFFFAOYSA-N 495.033 4.403 0 40 JIAB Cc1ccc(-c2nnc([C@H](C)OC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)cc1 12993771 YVDKDXGPKBWCNW-INIZCTEOSA-N 489.981 4.404 0 40 JIAB Cn1c(SCC(=O)N2CCc3ccccc3C2)nc2scc(-c3cccs3)c2c1=O 12996850 HFJAOVOHDLULGQ-UHFFFAOYSA-N 453.614 4.401 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc([C@H](C)CC)cc3)CC2)cc1 13062887 VOCPKUBBWCIHON-WOJBJXKFSA-N 457.640 4.096 0 40 JIAB CCc1ccc(-c2nn(CN3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)c(=S)[nH]2)cc1 13072832 QXFHSEKPFYEOGZ-UHFFFAOYSA-N 485.679 4.257 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccccc1F 13119883 RFDWUXFHCDVEAM-UHFFFAOYSA-N 467.570 4.363 0 40 JIAB Clc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1 13505284 KOCRBOFHJGLARO-JOCHJYFZSA-N 450.999 4.348 0 40 JIAB S=C(NCCCN1CCOCC1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 13729794 BHAHYCKGVPNOIF-UHFFFAOYSA-N 497.108 4.328 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14253454 SWORVZJXMPKMRM-MYYSRTQBSA-N 482.993 4.123 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccc(Cl)c2Cl)ccc1Br 15010901 XATCWFACYNXTIR-UHFFFAOYSA-N 452.157 4.259 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16012262 PRQCOHVPGGEQMN-PCQCASEHSA-N 490.774 4.386 0 40 JIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 16229303 DXCVDHMWSWCKTB-UHFFFAOYSA-N 474.380 4.322 0 40 JIAB COCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 16750075 KKIRTJXFFYAOCQ-QHCPKHFHSA-N 451.519 4.418 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)c1OC 16846030 CDHLMFWRHGAHJM-UHFFFAOYSA-N 495.626 4.396 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@H]1c1ccc(OC)c(OC)c1 17243895 BZAIXORXPYROCB-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cc(C)ccc4C)CC3)cc2c1 19972930 ZEFVMMXOJPDYQR-AREMUKBSSA-N 499.663 4.360 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1Cl 20006169 UMBRTRASIMGWLI-HXUWFJFHSA-N 462.930 4.016 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20458109 AJJSIHMDIVHEDX-LJQANCHMSA-N 482.602 4.339 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1C 21244504 REFWHDQTNKYIDY-UHFFFAOYSA-N 472.545 4.429 0 40 JIAB CCOc1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O 22253512 BFQRMOVFYDOKTJ-UHFFFAOYSA-N 484.574 4.321 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 22534107 JWBGWIJQCXDHSG-UHFFFAOYSA-N 478.058 4.362 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(C)cc23)C1 22573760 MIEKTFCIPVJIET-LJQANCHMSA-N 452.576 4.464 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1 22942850 BRGJFNHDGRUTGF-GDLZYMKVSA-N 498.652 4.050 0 40 JIAB CCOC(=O)c1c(C)oc2nc(CSc3nnc([C@@H](C)Oc4ccccc4F)o3)nc(N)c12 23222823 NLJOEMPMCATGLA-LLVKDONJSA-N 473.486 4.245 0 40 JIAB CCCc1ccc([C@@H](NCC(=O)NCC(=O)Nc2ccccc2Br)C(C)C)cc1 28731399 MUQLVILZBMLYRX-QHCPKHFHSA-N 460.416 4.443 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)ccc1Cl 30835506 ZUMZKVVNULPMJI-LJQANCHMSA-N 452.960 4.008 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(Cn4nc(-c5cccs5)[nH]c4=S)CC3)n2)cc1 31784204 RRJSMQFUCZRPOR-MRXNPFEDSA-N 467.624 4.364 0 40 JIAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 33937258 DUDJQILKWMQZMJ-RCZVLFRGSA-N 490.608 4.151 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCCCc1ccccc1 35045276 JUBZXAZZZVSCMD-UHFFFAOYSA-N 461.562 4.425 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3Cl)N3CCC4(CC3)OCCO4)c(O)n2n1 36370455 BJOWPEFADGHBFW-MRXNPFEDSA-N 469.394 4.294 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 38186087 PBNUSIRTDXKGQZ-UHFFFAOYSA-N 469.748 4.333 0 40 JIAB CCOC(=O)C1=C(C[n+]2ccc(Cc3ccccc3)cc2)NC(=O)N[C@@H]1c1ccc(Cl)cc1 40062424 JGFMAHNAIRHEFH-XMMPIXPASA-O 462.957 4.090 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)COc4cccc(C)c4C)c3)cc(=O)n2o1 41077257 GLYDFPVLVFJUJF-UHFFFAOYSA-N 495.919 4.241 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)[C@H]2C[C@@H]2c2cccs2)CC1 42382614 AIXYKMZIFGYHCV-IRXDYDNUSA-N 455.967 4.453 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1 59475234 APZMTPCJZJWWMJ-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2nc(CC(=O)OC)cs2)ccc1OCc1ccccc1 62715449 XSTFFGUXGCPZBA-ZRDIBKRKSA-N 452.532 4.488 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc1 65113439 RIAURVLZDJSMAV-UHFFFAOYSA-N 456.502 4.015 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1 101174932 KNMXIGAYTQZILS-PWLNJHIRSA-N 490.606 4.128 0 40 JIAB O=C(COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccccc1Sc1ccc(Cl)cc1 102280495 SSQPDBSPIZBAGZ-HDICACEKSA-N 486.977 4.148 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1 138874644 XMARPOLLIBBJKJ-UHFFFAOYSA-N 469.321 4.301 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccccc3)c(C)c2)cc1 222808846 NGGSUVQPQAZPJP-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccc3ccccc3c2)N1CCN1CCOCC1 223155669 ZUZPYOIZEVVVIK-SXOMAYOGSA-N 483.641 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccccc2OC)cc1 223175880 BDRDSTQGVOHAAS-IBGZPJMESA-N 494.613 4.265 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2)cc1 223283946 QWPLMURNVDCNAO-UHFFFAOYSA-N 464.572 4.348 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Cl)c(Cl)c1 223389131 IYUFTFFLCVKUQN-UHFFFAOYSA-N 499.460 4.404 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccc3ccccc3c2)cc1C(=O)N1CCC(C)CC1 223610532 LXMPYGVUORPZLQ-UHFFFAOYSA-N 482.602 4.078 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223913123 FWUASQXNHKWWLW-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1Cl 224181528 OSMAEEPUEUXORM-GOSISDBHSA-N 485.433 4.039 0 40 JIAB COc1ccc(C)cc1N(CCCC(=O)Nc1ccc2c3c(cccc13)CC2)S(C)(=O)=O 224765146 IEWFQWVYMHGVQW-UHFFFAOYSA-N 452.576 4.440 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)cc1C 225023889 GLZTZZWLHIRRSF-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225728723 QSQYEXUBXZYLIT-HHHXNRCGSA-N 474.601 4.486 0 40 JIAB O=c1sc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc2n1Cc1ccccc1 225746048 FERJPCLSWOGHNF-OAQYLSRUSA-N 450.585 4.467 0 40 JIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225806515 AGXFLYWQQVEQES-QHCPKHFHSA-N 472.607 4.155 0 40 JIAB CC1CCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)(C)C)n2)CC1 225894973 CHYJFWAJTIRPEP-UHFFFAOYSA-N 467.687 4.124 0 40 JIAB O=C(O)[C@H]1[C@@H]2C[C@@H]([C@H]3[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)[C@H]1C(=O)O 254812559 LSPDXZBVBRMBPH-ZVWCRBRCSA-N 454.948 4.116 0 40 JIAB CCOc1cc([C@@H]2OCC[C@]3(NC(C)=O)[C@H]4C[C@@H](C[C@@H]23)C(C)(C)N[C@@H]4C)ccc1OC(F)F 257223956 DZRJBTZZDWYOSA-UDECRTRRSA-N 466.569 4.436 0 40 JIAB Cc1nc([C@@H]2CCCN2C(=O)CCCN2CCCCCC2)ncc1C(=O)Nc1ccc(F)cc1 257267790 MITJDCHOTSDYGC-QHCPKHFHSA-N 467.589 4.496 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257325586 WTPWECTWZPDSDK-SANMLTNESA-N 462.525 4.401 0 40 JIAB COc1cccc(C(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257340979 ZIITZRDSJXVQEL-MHZLTWQESA-N 450.579 4.399 0 40 JIAB COc1ccc(C)cc1CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1 257343413 ZSWZKEUYLPNGPO-OZXSUGGESA-N 464.606 4.245 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(Cc2ccccc2)CC1 408548746 UKOHVWIIXNBEDE-AREMUKBSSA-N 461.587 4.012 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 408559112 VKIZZLXYLPWMGG-UHFFFAOYSA-N 471.406 4.109 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408592801 ORUKTLXKTNUHHH-UHFFFAOYSA-N 492.956 4.026 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc(F)c(Cl)c1 408594939 RHXNYPIKMPXUTD-UHFFFAOYSA-N 461.342 4.371 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)Cc2ccccc2)cc1 408636078 KZQGNAHPBWRBQT-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSCc1ccccc1C 408701243 UWIWFUKYJUQKGB-UHFFFAOYSA-N 476.664 4.232 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cn(CC(=O)O)c4ccccc34)C2=O)cc1C 408929891 PJFANBDALHVVSU-KEBDBYFISA-N 463.515 4.018 0 40 JIAB COc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 409058566 YVIWIILGCAWZOQ-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409062061 MSIUJJMIZYFYGJ-QEBPDZNZSA-O 483.375 4.327 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409074523 VAVVXCRGFVZCFF-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C1=O 409173010 KJSGFXROLJUCQF-GZTJUZNOSA-N 462.287 4.091 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c(Cl)cc1OC 409239663 IDZKUHBQAFADDK-VXLYETTFSA-N 476.938 4.431 0 40 JIAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 409264740 RSEYRATUFWRQLT-UHFFFAOYSA-N 493.368 4.234 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C 409347290 NWNSYUCDCZHRTR-CVAIRZPRSA-N 478.062 4.383 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)ccc1OC(C)=O 409354850 BNMTXWVJOSJBNT-OCKHKDLRSA-N 474.922 4.257 0 40 JIAB O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCc1cccnc1 409409313 HHCYYJJRBFJDCB-UHFFFAOYSA-N 473.554 4.386 0 40 JIAB O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 509731240 VRJQOKMLQHCIGZ-HXUWFJFHSA-N 479.389 4.361 0 40 JIAB NCCOc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(Cl)cc3)ncc2C(=O)O)cc1 585266100 ITMAUTCORAZXDW-HSZRJFAPSA-N 466.969 4.292 0 40 JIAB Cc1cc(=O)c(O)c(C2(CC(=O)NCC[C@@H](Cc3ccccc3)c3ccco3)CCOCC2)o1 1547138220 CDXCCKHOVHJLFJ-NRFANRHFSA-N 465.546 4.218 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccc(OC)cc2)c1C 667210 GIYSDABPVNIQTN-UHFFFAOYSA-N 482.514 4.475 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(CSCc3ccc(Cl)cc3)n2C)c1 687667 PRPIBRILGKVBLR-UHFFFAOYSA-N 477.011 4.419 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)cc2)c1 886928 HICLESOUHSZUGN-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)C1CCCC1 888207 ADMRRLUKOXVSGY-DQEYMECFSA-N 464.562 4.103 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1 926885 RJWVKPRKSKNQKG-UHFFFAOYSA-N 460.582 4.097 0 40 JIAB COc1cc(/C=C2/N=C(c3cccc(F)c3)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1144667 WLHICRXSUQDVHK-VXLYETTFSA-N 462.389 4.306 0 40 JIAB CC1(C)Cc2nc3nc(SCC(=O)c4ccc(Br)cc4)nc(N)c3cc2CO1 1260431 VJPJOUIWRXFAHJ-UHFFFAOYSA-N 459.369 4.196 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1 1380141 TZJAZERTNCADQJ-RUZDIDTESA-N 476.529 4.459 0 40 JIAB CCC[C@@H](NC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2098129 RWTNURFEKJPARC-LAUBAEHRSA-N 451.519 4.137 0 40 JIAB biogenic CCOc1cc(NC(=O)CSc2nccc(-c3cn(CC)nc3C)n2)ccc1OC(F)F 2730648 VWLQYWDRQWOFGW-UHFFFAOYSA-N 463.510 4.399 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 3247514 KKEQJVGBYAVZMV-QFIPXVFZSA-N 475.397 4.425 0 40 JIAB CCCC[C@@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6481390 AENCNAIFTOPGSV-IBGZPJMESA-N 487.670 4.316 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3OC)nc2s1 8606963 VAUSPNPERRIVJN-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n12 8607047 KPUZUXPSZDBHAC-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB COc1cccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)[C@@H]2CCS(=O)(=O)C2)c1 8614311 YSZYHXPTPPWTTE-QGZVFWFLSA-N 492.391 4.342 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1 8663755 JCWXXXRIBCLUQA-UHFFFAOYSA-N 464.572 4.278 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2nc1O 8677404 YJJBWOVORJHYDT-HSZRJFAPSA-N 495.672 4.056 0 40 JIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810266 XBHMOBQQQDRMKU-UHFFFAOYSA-N 461.902 4.491 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)c(Cl)c2)c(F)c1F 8901640 ZPQBSPYWXUOUGM-UHFFFAOYSA-N 487.881 4.462 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3N3CCCC3)cnc21 9208579 ZZKAUMQXEALYIU-UHFFFAOYSA-N 496.637 4.039 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2ccc(F)cc2)cc1 9392277 ICEZTWJZTNXXTE-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C)C3)o1 9487346 BGQGWIDGIFXZMY-KSSFIOAISA-N 483.615 4.142 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n1C 9549133 ZEUYKXGUXKNTIJ-OAQYLSRUSA-N 456.568 4.150 0 40 JIAB COc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)CC2)c1 9617075 RLXHQJUMABCALL-UHFFFAOYSA-N 489.601 4.036 0 40 JIAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)NCc1ccc2c(c1)OCO2 9666820 CWDWMIJRNZFJAQ-UHFFFAOYSA-N 475.932 4.076 0 40 JIAB O=S1(=O)CC[C@@H](Cc2nnc(SCc3cn(-c4ccccc4)nc3-c3ccccc3)o2)C1 9740764 PESUBTNKQHXHGX-KRWDZBQOSA-N 466.588 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Oc2cccc(C)c2)cc1 9781988 JTBLSLHZEVJRLP-UHFFFAOYSA-N 482.558 4.069 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@H]3C2=O)cc1 9836054 YKOYFHNRBGAZBW-RTBURBONSA-N 460.321 4.049 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)n2ncnc2N1 9908200 UTZVPGWSHQKWMV-VWLOTQADSA-N 451.530 4.462 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N(C)Cc2ccccc2)c2sccc23)cc1C 9971071 WRZPKHUIXCWKDC-UHFFFAOYSA-N 463.588 4.425 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 10041480 ZCMBUQCQBHLMMY-VIFPVBQESA-N 452.157 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)cc1 10128301 CKABTDIRXITZGK-NRFANRHFSA-N 473.392 4.286 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 10381801 SYUSPTWXIVAHFO-UHFFFAOYSA-N 484.577 4.200 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)Cc2csc3nc(-c4ccccc4)cn23)c1 10740991 KQQKIANQFHEFLD-UHFFFAOYSA-N 468.604 4.275 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 11239361 JVZIKTMCJFNRLN-UHFFFAOYSA-N 461.896 4.371 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)COc3ccc(C)cc3Br)CC2)c(OC)c1 11918783 XHAYEIWJQXVVMY-UHFFFAOYSA-N 476.367 4.478 0 40 JIAB CN(C)CCCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(Cl)cc2s1 12140941 JQRJZXMEQBRRGM-UHFFFAOYSA-N 466.028 4.098 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2cc3sc(=O)oc3c3ccccc23)cc1OC 12293476 REHTTXDMJRIJCZ-UHFFFAOYSA-N 487.555 4.403 0 40 JIAB CCOc1ccccc1Oc1coc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc2c1=O 12390646 SZLMHHFBIVQISQ-UHFFFAOYSA-N 495.528 4.370 0 40 JIAB CSCC[C@@H](C(=O)OCCCC(=O)Nc1c(C)cc(C)cc1C)N1C(=O)c2ccccc2C1=O 12565456 NBPXLXMKVFNZME-NRFANRHFSA-N 482.602 4.292 0 40 JIAB CCOc1ccc(NC(=O)c2cnc3onc(C(C)C)c3c2)cc1S(=O)(=O)N1CCCCC1 12601310 QHKDNJPZAMGOMK-UHFFFAOYSA-N 472.567 4.172 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1 12794708 DIFOHEMTBBOKNZ-XMMPIXPASA-N 470.635 4.467 0 40 JIAB Cc1nn(-c2ccc(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)cc2)c(C)c1Cl 12816316 SKQUBLLULOWSSG-JOCHJYFZSA-N 456.949 4.085 0 40 JIAB COc1cc(CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)ccc1OC(F)F 12905479 NGCMIXRHPSJNRK-IBGZPJMESA-N 455.255 4.026 0 40 JIAB COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CC2)cc1 12914986 YTHMAUKSLNYSTK-UHFFFAOYSA-N 488.625 4.106 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC[C@H]1COc2ccccc2O1 13117065 GRQFNDUQAXJGDK-IBGZPJMESA-N 496.976 4.288 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c1C 13141827 HFPMXHBYIZWXIL-UHFFFAOYSA-N 459.502 4.495 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3CCc3ccccc3)cc2c1 13494285 SMBUFNPQKDCTMF-UHFFFAOYSA-N 478.600 4.311 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 13670657 LJNSINFKKHYALS-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 13686075 OMALRHYBKASPGP-IBGZPJMESA-N 466.003 4.052 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1ccccc1Br 13751741 NJRYNEOFZAYNMC-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 13955927 MVYSUJCEYVQOLZ-SFHVURJKSA-N 451.596 4.066 0 40 JIAB O=C(NCc1nnc2n1CCCCC2)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 14485247 HCCAPMRYENKPMN-UHFFFAOYSA-N 494.404 4.042 0 40 JIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1ccc(Br)cc1Br 15096242 JUVYHHOCUIDPDY-ZDUSSCGKSA-N 494.187 4.391 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(F)(F)F)c3)C2=O)cc1 15227169 CHRYDPIETIJIGT-MOSHPQCFSA-N 468.435 4.336 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903012 XLGGBAHDRDQTIE-WIYYLYMNSA-N 475.520 4.144 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 17044575 KHJQVEMLSSPMAM-QRRACGJLSA-N 494.592 4.056 0 40 JIAB CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930181 GRMLVLMEUOCYGE-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 20005322 OARUUHBAMXLXSO-QHCPKHFHSA-N 482.602 4.356 0 40 JIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 20485140 JBCVFFGYYXOFRS-JOCHJYFZSA-N 488.537 4.440 0 40 JIAB CCOc1cc(CNc2nnnn2CC)cc(Br)c1OCc1ccc(F)cc1 22111919 DURFEFBHYHCFKL-UHFFFAOYSA-N 450.312 4.184 0 40 JIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22256233 HIHUPDGFBKDRLO-HXUWFJFHSA-N 464.566 4.327 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 23118955 GFETXAQNIANTDR-OAQYLSRUSA-N 463.511 4.195 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)CC1 23257782 DRTMKADQNKGQSZ-UZEJHQAJSA-N 469.655 4.069 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)N2CCOCC2)cc1 23555134 MEZGKZVJQDSJRV-MHZLTWQESA-N 482.584 4.351 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)s2)Nc2nnnn2[C@@H]1c1ccc(C)cc1 27563969 UYTZDUGVFRHANZ-LJQANCHMSA-N 491.602 4.124 0 40 JIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2 27793869 HLQFGQJCJQQBFK-IBGZPJMESA-N 453.539 4.497 0 40 JIAB Cc1cccc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)c1C 28231664 UEKDZRLUSGKPGH-IAGOWNOFSA-N 453.963 4.079 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1 32719019 QMTCJKUJJNNJKL-UHFFFAOYSA-N 454.530 4.428 0 40 JIAB Cn1c(=O)c2ccccc2n2c(SCc3csc(COc4ccc(F)cc4)n3)nnc12 32824126 FXFXUTBHMXCKFF-UHFFFAOYSA-N 453.524 4.048 0 40 JIAB CCN1CCN(Cc2ccccc2CNC(=O)c2ccc(OCc3csc(C)n3)cc2)CC1 32916036 QKIHIOTWUUSRDN-UHFFFAOYSA-N 464.635 4.098 0 40 JIAB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc5c(c4)OCCO5)nc23)cc1 33262626 PUHBRMZAXRLXDA-UHFFFAOYSA-N 479.583 4.472 0 40 JIAB Cc1cc(SCC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)c(C)cc1Br 33698162 UDBZOSGSMKRIRC-UHFFFAOYSA-N 466.353 4.111 0 40 JIAB O=C(COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 35550700 AFZQULUBUKOIDC-YYVUBTNFSA-N 482.964 4.485 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)CC2 36446945 PHDATJZMSRBDQT-RUZDIDTESA-N 465.575 4.310 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3ccc([C@@H]4C[C@H]4C)o3)ccc2Cl)C[C@@H](C)O1 40012264 WLKDQEPHWZXVER-OAFZBRQQSA-N 481.014 4.127 0 40 JIAB CCc1nn2c(ncc3c(=O)n(NC(=O)COc4ccccc4)ccc32)c1-c1ccc(Cl)cc1 40397523 GWIPNNJHSVRXFN-UHFFFAOYSA-N 473.920 4.076 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)NC(C)C 44946102 LWRCHAFVNFNEQE-DEOSSOPVSA-N 452.576 4.210 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)cc4C)nc23)c(C)c1 49009066 JDZIXPKIHQRQLX-UHFFFAOYSA-N 498.406 4.369 0 40 JIAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)N(Cc1ccccc1)C(C)C 64580494 WFQKUGJTPDTUCO-UHFFFAOYSA-N 465.619 4.477 0 40 JIAB COc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986142 FQLQTOSGHSMCGP-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB CC(C)N(C[C@@H]1CCCN(C(=O)NC[C@@H](c2ccco2)N2CCCC2)C1)C(=O)OC(C)(C)C 65549516 USQUOAVXFJGTHK-RTWAWAEBSA-N 462.635 4.484 0 40 JIAB O=C(c1cc(-c2csc(-c3cnccn3)n2)n2ccccc12)N1CCN(c2ccccc2)CC1 96091550 JUFDYNHKQCLIMW-UHFFFAOYSA-N 466.570 4.482 0 40 JIAB COc1cc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc(Cl)c1OC(F)F 97998227 HBYXQOYXYMYAEV-MHWRWJLKSA-N 462.836 4.421 0 40 JIAB COc1cc(NC(=O)C23C[C@@H]4C[C@@H](C2)CC(n2cnc(Br)n2)(C4)C3)cc(OC)c1OC 102833996 OSEHNXUUDAZGTC-KAJWEHKCSA-N 491.386 4.001 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NC2CCCCC2)n1C 108195968 ABZNCBCBKYEDJK-IBGZPJMESA-N 464.035 4.137 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 222484448 PAEYKFQDVFMMNN-AUSIDOKSSA-N 470.610 4.367 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1ccc2sncc2c1 222796991 VWPKAQRLAILERO-UHFFFAOYSA-N 453.545 4.423 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 223188112 DKDGSDPIAVHTHZ-SJORKVTESA-N 461.400 4.332 0 40 JIAB COCc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 223521005 XHWIWSMMRHKXGU-UHFFFAOYSA-N 474.966 4.329 0 40 JIAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3cccc(Br)c3)n2)cc1 223636607 FCYGFJVPGFCUKF-UHFFFAOYSA-N 464.385 4.416 0 40 JIAB C[C@H](CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 224203525 ZLEQRRXPXBEICS-SJLPKXTDSA-N 469.434 4.455 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)cc3C)Oc3cc(C)ccc32)cc1 224508231 JNTKTMRPMCANGL-SANMLTNESA-N 494.613 4.072 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 224781263 WSOJYSKSIPOTSS-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)cc1N1C(=O)CCC1=O 225150332 VULVVRBUFLUQEB-UHFFFAOYSA-N 450.472 4.049 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 225724511 SHYNWPVTPNDEJQ-MWTRTKDXSA-N 486.977 4.182 0 40 JIAB CC(C)(C)CNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 226069354 VBEXRQSAYMBBMY-UHFFFAOYSA-N 487.847 4.456 0 40 JIAB Cc1c(C(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C)sc2ncnc(O)c12 257265445 LYRMCZPPAWLLFA-ZNPSAWFYSA-N 462.619 4.404 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 408526368 AYZAPLMWOLMNMV-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)c1 408551925 JUSACEPGRKMJLH-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(C)c2)CC1 408556426 IKXXIYUDNXFRHU-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c(Cl)c1 408636881 VLDYRYCRDRUVTK-UHFFFAOYSA-N 461.367 4.098 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408641251 CCSNUKUJOHCAKF-LPTQZCDUSA-N 468.937 4.010 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@H]2C1 408641481 LVWYCTLNLNMWHG-XGRCMKMKSA-N 478.932 4.144 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408643351 FVIDUQMPOBQTMH-BMHXQBNDSA-N 489.330 4.404 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(=O)O)ccc4Br)c3)C(=O)[C@@H]2C1 408685768 RHQBZJIJAIPOBC-IAGOWNOFSA-N 483.318 4.245 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2)cc1 408978799 KHFXLUVHJPFXST-HXUWFJFHSA-N 455.605 4.379 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 409131077 LQXPEPPPHNSCCQ-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)N(CC(=O)O)CC1CCCCC1 585267030 IPRLFFQLHABETF-UHFFFAOYSA-N 452.599 4.215 0 40 JIAB Cc1ccc(SCc2cccc(C(=O)NCc3ccc(C(=O)N4CCNC(=O)C4)cc3)c2)c(C)c1 614169400 QWGDIXHBSODVPJ-UHFFFAOYSA-N 487.625 4.098 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)COc2ccccc21 643571261 BHFRCFCYKYIZSZ-UHFFFAOYSA-N 475.589 4.400 0 40 JIAB O=C1c2ccccc2OCCN(C(=O)C2CC2)CCCCC2(COc3cccnc3)CCN1CC2 643580799 SCCJHVOSNLNUIW-UHFFFAOYSA-N 477.605 4.184 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1 642332 ZPLYFLHQZNTJMY-UHFFFAOYSA-N 463.538 4.251 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c(OC)c1 667423 PSESMKMXVHRTOX-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 1374767 AKQOWSUGBATYQF-DEOSSOPVSA-N 476.581 4.451 0 40 JIAB O=C(O)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1O 2276247 OVGHFJKSZBUFCZ-UHFFFAOYSA-N 470.894 4.231 0 40 JIAB COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 2439747 ICSHLXOIOCNYGL-UHFFFAOYSA-N 494.598 4.430 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3cccc(F)c3)c3ccccc23)cc1 2722229 QVNOTSXFZIDSOF-UHFFFAOYSA-N 494.544 4.418 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)NCCc1ccc(Cl)cc1Cl 3266183 WLIGUZIJOOHAIH-UHFFFAOYSA-N 486.428 4.494 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 3364926 KASXXHYISADFMD-UHFFFAOYSA-N 482.558 4.183 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1c(C)nn(Cc2ccccc2)c1C 3450838 HHFMEGLGHUZNHT-UHFFFAOYSA-N 456.340 4.415 0 40 JIAB CCCCCN(CCCOC)C(=O)[C@@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1 3794619 BBFYYYDDMZMPLX-QFIPXVFZSA-N 477.623 4.150 0 40 JIAB Cc1ccccc1OCC(=O)N1N=C(c2cccc(Br)c2)C[C@]1(O)C(F)(F)F 4163683 RPKWIKUTROIRGE-SFHVURJKSA-N 457.246 4.024 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(OC)c4)cc3)nc2s1 8606008 FXIGRTTXNLPTSK-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1)c1cccs1 8719546 STKBBFUNUWFGHL-OAHLLOKOSA-N 458.561 4.201 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791603 FQVNLDHNHVWMJG-RBGADFOESA-N 486.616 4.083 0 40 JIAB biogenic COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCN(C(C)=O)CC2)cc1 9088387 MGMFNTSIETVCDV-OAQYLSRUSA-N 470.367 4.340 0 40 JIAB COc1ccc(CCNC(=O)[C@H]2CCCc3sc(NC(=O)c4ccc(OC)cc4)nc32)cc1 9100959 ZUVONGPCNREAFZ-FQEVSTJZSA-N 465.575 4.191 0 40 JIAB Cc1ccc2sc(N(CCCN(C)C)C(=O)CCS(=O)(=O)c3ccccc3)nc2c1C 9151932 NUJXVMRLMSLQGQ-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB CCc1cccc(-n2c(SCC(=O)N[C@@H](C)c3cc4ccccc4o3)nnc2N2CCOCC2)c1 9205358 ZUQCTXGUWSXQAN-SFHVURJKSA-N 491.617 4.382 0 40 JIAB C[C@@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)cc1 9220106 GHOJQOHTNAFVOD-HXUWFJFHSA-N 493.629 4.067 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9236814 MQDALSMPXAMEMA-ZWKOTPCHSA-N 474.384 4.064 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)c1 9238401 LHYRMLGCDCMHDZ-LEWJYISDSA-N 461.522 4.491 0 40 JIAB CCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239328 SYMOLKBERKWYJM-ZWKOTPCHSA-N 463.485 4.266 0 40 JIAB CCOc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)c1ccco1 9378577 WKVZVNNZLJCDBA-FQEVSTJZSA-N 453.520 4.041 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)NC(c4ccccc4)c4ccccc4)CC3)CC2=O)cc1 9426599 IJXSSLQPWMHTSR-SANMLTNESA-N 495.623 4.492 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc2c(c1)OCO2 9426718 JCLPTFYUZNUKKW-UHFFFAOYSA-N 474.922 4.195 0 40 JIAB CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1nc2ccccc2[nH]1 9464234 LEWSYHBBSOOBRN-XMMPIXPASA-N 474.586 4.441 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9580190 HBIIJVSLTWJNNL-GFCCVEGCSA-N 484.969 4.134 0 40 JIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1cccc(S(=O)(=O)N2CCCC2)c1 9646089 LWZWPVBJBAEYKB-UHFFFAOYSA-N 478.596 4.006 0 40 JIAB Cc1nc2ncnn2c(C)c1CCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1 9729939 XXYABTPPMVUNEC-UHFFFAOYSA-N 457.357 4.198 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)nnc1-c1ccco1 9741059 FLGYXUNRVBMYTJ-UHFFFAOYSA-N 463.567 4.274 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)no1 9780841 PYOFBZIAQMZGCF-UHFFFAOYSA-N 486.619 4.406 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9867018 KEUMCQCLYWANOE-UHFFFAOYSA-N 493.379 4.184 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccco1 9870308 WDPZENSHWRTAGF-MRXNPFEDSA-N 462.531 4.285 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 9908533 KXAPCXBSMIEJRO-IBGZPJMESA-N 496.614 4.280 0 40 JIAB CCn1c(CSc2nnc(Nc3ccccc3F)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 10316540 BHCDQJXNYQLYMO-UHFFFAOYSA-N 492.627 4.333 0 40 JIAB O=c1c2cc(-c3ccccc3)sc2ncn1CCS(=O)(=O)c1ccc(Br)cc1 10497801 OGVWENSTAAGOMB-UHFFFAOYSA-N 475.389 4.361 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)[C@H]4CCCCN4S(=O)(=O)c4cccs4)ccc1c23 10784562 VRMIKWOIGQLKOR-LJQANCHMSA-N 469.588 4.063 0 40 JIAB C[C@@H](OC(=O)c1sccc1S(=O)(=O)N1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2 10839667 NQQMUOPQFFSURV-LRYXAPPNSA-N 465.637 4.254 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C[C@H](O)COc2ccc(Cl)cc2)CC1 11847311 XYHMTVQUVLZAAP-NRFANRHFSA-N 478.976 4.241 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2S1 12108191 QJVSMEKTDKBYDK-RTBURBONSA-N 487.695 4.457 0 40 JIAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12530398 XUSIJMKIEXHZEC-UHFFFAOYSA-N 482.673 4.150 0 40 JIAB CCOC(=O)[C@H]1CCCN(C(=O)COC(=O)CSc2ccc3ccccc3c2Br)C1 12579092 TXOPMLUKRJFJRP-INIZCTEOSA-N 494.407 4.039 0 40 JIAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)CNS(=O)(=O)c2ccc(C)cc2)c2ccccc21 12631576 YZGPSRSTFAOEJI-UHFFFAOYSA-N 490.581 4.341 0 40 JIAB Cc1c(NC(=O)CN[C@@H](c2ccc(F)cc2)c2cccs2)c(=O)n(-c2ccccc2)n1C 12780935 NULXXWKOWCJYSD-QHCPKHFHSA-N 450.539 4.003 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)o2)cc1 12805172 HEIWBBLNJMXZEP-INIZCTEOSA-N 483.480 4.459 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 12819534 RPUAMWVRDDTYOQ-HSZRJFAPSA-N 481.556 4.470 0 40 JIAB C[C@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(Br)cc1 12979754 BPGOXCGHJIEWKM-LBPRGKRZSA-N 470.352 4.403 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(CCc1cccc(C)c1)C(=O)Cn1nnc2ccccc21 13032434 VVZYZNUAFZRCHE-AREMUKBSSA-N 487.604 4.450 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C1CCCC1 13064524 PABKTHJDIQFNHI-JOCHJYFZSA-N 492.580 4.069 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)OCC(=O)Nc2ccc(C)c(C)c2)[C@H]1c1ccc(OC)cc1 13128934 XVGDGEKOEYKCPA-WIOPSUGQSA-N 452.551 4.184 0 40 JIAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 13131222 JVIZBJDZSRUEBC-UHFFFAOYSA-N 492.922 4.258 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13495517 LHEIJOIMAXOZQZ-GMAHTHKFSA-N 482.629 4.191 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13501214 NAXPQMWDYUREQR-JOCHJYFZSA-N 490.564 4.171 0 40 JIAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13682895 RSEGGULWSDFZAG-QGZVFWFLSA-N 485.433 4.202 0 40 JIAB Cc1cc(C)c2nc(N(Cc3ccccc3)C(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)sc2c1 13790937 WSGZOKBIWOLSTB-LJQANCHMSA-N 457.621 4.118 0 40 JIAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2)cc1 14577316 ZCRJCHJMRXHDSH-QHCPKHFHSA-N 454.617 4.363 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1cc(Cl)ccc1Cl 15126578 HUQSECFKBPLWGS-VIFPVBQESA-N 452.262 4.174 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16037802 FWYCQVIDSJZTIO-LIONHTAISA-N 468.484 4.233 0 40 JIAB CCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 16741653 ZROYOZCACPAHDT-RUZDIDTESA-N 476.573 4.076 0 40 JIAB Cc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C4CCCCC4)s3)CC2)c(C)c1 17207625 JSRPVAJJNQSHTQ-UHFFFAOYSA-N 469.655 4.266 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1cccc(Br)c1 19931116 YKNBTHFCTDIXRM-HTAPYJJXSA-N 487.419 4.216 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(F)c3)C2)cc1Cl 20017519 HMVPNRISXVLRQS-ZDUSSCGKSA-N 458.914 4.056 0 40 JIAB CCOC(=O)c1sc2c(c1C)c(=O)n(-c1cccc(Cl)c1)c(=O)n2Cc1ccccc1 20100201 CUMKYKHEGSLLIU-UHFFFAOYSA-N 454.935 4.401 0 40 JIAB CC(C)c1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1 20394691 NMXKRWBSRHNEAW-UHFFFAOYSA-N 475.618 4.294 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1C 22268156 VTZZAOUJMLIZBC-QHCPKHFHSA-N 487.021 4.253 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)nc3ccccc3c2=O)cc1 23042817 PRFBMDYIZHMQKF-DEOSSOPVSA-N 498.652 4.236 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1)c1cccs1 23983581 GVPHKHUDCLQQQJ-NRFANRHFSA-N 490.654 4.043 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2[S@](=O)CC)sc2c1CCCC2 24941820 FFRJPPQCEOXRMD-ZZQWGBOMSA-N 477.604 4.115 0 40 JIAB CC[C@H](C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@H](c2nc3ccccc3s2)C1 25023204 PCUHYECMRAHCQY-HOIFWPIMSA-N 496.658 4.156 0 40 JIAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(-c2ccc(I)cc2)o1 26962993 IYOYWLHYFOEWDN-UHFFFAOYSA-N 493.297 4.132 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)c2cnc3c(c2)c(C2CC2)nn3-c2ccccc2)cc1 30886633 VCGUZMPFQBIHAV-UHFFFAOYSA-N 455.518 4.017 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCN(C)CC3)nn1-c1cc(Cl)cc(Cl)c1)C2 31807367 DROMLXRHEOZGAW-UHFFFAOYSA-N 487.387 4.155 0 40 JIAB C[C@H](OC(=O)CCc1nc2ccccc2c(=O)n1C1CC1)C(=O)Nc1ccc(N2CCCCC2)cc1 32514941 XHNUWRGMLGTRIM-IBGZPJMESA-N 488.588 4.225 0 40 JIAB O=C(Oc1ccc(Br)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 32623718 BXMAHMFKBHSAML-UHFFFAOYSA-N 467.728 4.086 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NC[C@H](C)c2nc3ccccc3n2C(F)F)cc1 32863739 IWTOPPMFLOOGGS-PXNSSMCTSA-N 492.592 4.353 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)nc2c3c4c(sc3ncn21)C[C@@H](C(C)(C)C)CC4 33289456 FWCPOFMYFPBRJJ-HNNXBMFYSA-N 479.606 4.294 0 40 JIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 34262531 GVSIFKKHTIDISQ-QQSVUBKYSA-N 452.551 4.258 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCc4ccccc4)c3c2=O)cc1 35400001 AOXUHVLCUYGOBG-UHFFFAOYSA-N 466.541 4.033 0 40 JIAB CCN1CCN(C[C@H](C)CNc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1 40149303 WJSJRMJBGOGBEA-HXUWFJFHSA-N 470.731 4.097 0 40 JIAB CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 40151298 NHGXTNQALDIVRX-XUZZJYLKSA-N 453.608 4.010 0 40 JIAB COCc1nn2c(nnc3c(=O)n(CCc4ccccc4OC)ccc32)c1-c1ccc(Cl)cc1 40396113 HKCGZENJHNPNSH-UHFFFAOYSA-N 475.936 4.157 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399437 LNQBMDSUXZQEAV-OAHLLOKOSA-N 458.305 4.193 0 40 JIAB COc1cc(OC)c2c(c1)C(=O)N(Cc1ccccc1)C(=O)[C@]21Nc2ccccc2-c2cc(C)nn21 40545736 QIIAKGMUFYWBJP-NDEPHWFRSA-N 480.524 4.185 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 43741219 VWBDAIDVIJWGOX-ZONZVBGPSA-N 479.580 4.171 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=O)COc4ccc(Br)cc4)c3)nn12 57316909 LUTLWRCKSCTXHQ-UHFFFAOYSA-N 458.341 4.195 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c(C)c1 57493888 MECXSJYTWYTMQU-UHFFFAOYSA-N 453.589 4.093 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c12 57530860 JWZYNNCTUWQWMH-WIOPSUGQSA-N 488.592 4.302 0 40 JIAB CCOc1c(Br)cc(C(=O)NC[C@H](O)c2ccccc2C(F)(F)F)cc1OC 60127682 ZJNMFLMQIQAQSI-HNNXBMFYSA-N 462.262 4.339 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1OC 67261722 IIRUYNVJKATIQQ-OAHLLOKOSA-N 463.925 4.491 0 40 JIAB O=C(CN(Cc1c(F)cccc1Cl)C1CC1)Nc1cccc(C(=O)N2CCSCC2)c1 70019046 XXKARKZAZKPJLP-UHFFFAOYSA-N 461.990 4.271 0 40 JIAB CC(=O)Nc1ccc(OC[C@H](O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 95117103 OWKBEIRVBVKJRN-OAQYLSRUSA-N 488.993 4.242 0 40 JIAB COc1ccc(N2C(=O)C[C@@H](N(Cc3ccc(F)cc3)C(=O)Nc3ccc(F)cc3)C2=O)cc1 100166942 SVTDQPVRLLUYSP-JOCHJYFZSA-N 465.456 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2C)cc1 223541335 HMDQDNUBBGPPAU-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCCOc2ccccc2C)cc1)S(C)(=O)=O 223842962 QQHCNMPDDWDVOP-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(C)cc3)s2)cc1 223893230 PLHDLOMAXMAMBN-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB COc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1OC 224699836 IVEZLZICIXQZJN-QGZVFWFLSA-N 491.426 4.341 0 40 JIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(CC)cc1Br 225062616 JKQINPGDWHNICS-GOSISDBHSA-N 475.427 4.376 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 225205826 WRYZIQMMKZVKNO-JWQCQUIFSA-N 484.585 4.029 0 40 JIAB CN(c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)S(=O)(=O)c1cccs1 225759789 DXBVLUHOAGZESX-UHFFFAOYSA-N 456.574 4.344 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCc3ccco3)ccc2n1Cc1ccc(Cl)cc1 225794593 ZXIUXAYVZJQOND-UHFFFAOYSA-N 462.980 4.269 0 40 JIAB CC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c1)C(=O)c1ccccc1 226277066 IRDFYHRHEDFVMV-LKJYPZGBSA-N 455.510 4.062 0 40 JIAB COc1cc(N)cc(Br)c1NC(=O)COc1c(C)cc(C)cc1Br 227156941 IEXOGTMFYPPMIL-UHFFFAOYSA-N 458.150 4.437 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccc(OCC(=O)O)cc3)CC2)C[C@H]1Cc1cccc(F)c1 257209604 BRAZTLBLWCOYLG-XMMPIXPASA-N 482.596 4.371 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)cc1 257290161 QBVBHRVBHKMCDT-WNCULLNHSA-N 474.536 4.251 0 40 JIAB Cc1nc([C@H]2CCCN2C(=O)CCc2nc3ccccc3[nH]2)ncc1C(=O)Nc1ccc(F)cc1 257320277 VVZXFQLSJYEWNR-JOCHJYFZSA-N 472.524 4.349 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc2c(c1)CCCC2 260926392 ITRGSIIYDKOGFB-URXFXBBRSA-N 458.599 4.373 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1C(=O)NC1CCCCC1 408550111 BOZIBZVCEXIZAG-UHFFFAOYSA-N 498.386 4.463 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408584436 PSDRCFLHDBVMQF-YKSBVNFPSA-N 450.604 4.378 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)cc1 408594017 DBZAWHREWLOXQM-UHFFFAOYSA-N 462.531 4.065 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)cc1Cl 408606208 ODLYYUZPMRTCFD-NSHDSACASA-N 450.866 4.063 0 40 JIAB COC[C@H](C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1c(C)cc(C)cc1C 408618799 FXTZNRVZJYKYKH-KRWDZBQOSA-N 487.449 4.261 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 408659405 SIHJJEBIDARPQB-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCOc1cc(C(=O)N(C)Cc2nnc(-c3ccc(OC)c(OC)c3)o2)cc(OCC)c1OCC 408714149 JVTWGKSCPDUJGV-UHFFFAOYSA-N 485.537 4.222 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1ccccc1 409147934 WUOUTUKNRLGRJO-CXUHLZMHSA-N 478.320 4.158 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2cccc(OCc3ccccc3F)c2)C1=O)Nc1ccccc1F 409199478 DQFPQFXIVMAKPP-LPYMAVHISA-N 463.440 4.075 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C1=O 409225209 JWVVVFWPGDRKRO-HYARGMPZSA-N 487.512 4.135 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccc(F)cc1F 409258377 TUFUIOAPWMPHPP-UHFFFAOYSA-N 466.893 4.114 0 40 JIAB CC(=O)N1CC(C(=O)N2CCCCCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)C1 643568596 XNZRIMHZOCEZSF-UHFFFAOYSA-N 499.995 4.331 0 40 JIAB COc1ccccc1N1CCC(O)(CN2CCCCCCN(C(C)=O)c3ccccc3C2)CC1 643568989 YSBVEDRZHRPSLN-UHFFFAOYSA-N 465.638 4.456 0 40 JIAB O=C(c1ccc2nc[nH]c2c1)N1CCN(C(=O)c2ccc(-n3ncc4ccccc43)cc2Cl)CC1 1529445042 NBYASLUVTQUKOS-UHFFFAOYSA-N 484.947 4.153 0 40 JIAB CCN(CC)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 645755 XWJKUMNNEGUPQK-JOCHJYFZSA-N 469.632 4.349 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 655104 BRPYAIALZSSFFZ-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(OC(=O)CCNS(=O)(=O)c4ccc(C)cc4)ccc23)cc1 2096172 RFRVHNLWKYSHMJ-UHFFFAOYSA-N 493.537 4.051 0 40 JIAB biogenic CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2151770 JDYQDURIGJFBEK-QFIPXVFZSA-N 471.575 4.497 0 40 JIAB biogenic COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)c(OC)c1 2964511 ZAONPPDFNVAQRS-LJQANCHMSA-N 466.563 4.080 0 40 JIAB Cc1ccccc1NC(=O)[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1Cl 3144044 ZFUUQVHKFMCOGB-JOCHJYFZSA-N 496.350 4.394 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCc3ccccc3)cc2c1 6193364 HOWXVNIDQUYUGK-UHFFFAOYSA-N 466.651 4.145 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@H]1CCCO1 6282013 UQWGBRAUNCQCQC-LJQANCHMSA-N 465.575 4.001 0 40 JIAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 6489609 ZGFWYRZNGBRTLN-UHFFFAOYSA-N 496.441 4.492 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccccc1OC(F)(F)F 8674539 RMIKNVSVYDMPTA-UHFFFAOYSA-N 490.500 4.020 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 8755755 KXZKCANLCJRGQP-DCFHFQCYSA-N 463.578 4.115 0 40 JIAB COCCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2sc(C)c(C)c2c1=O 8766816 FQXAQEJJTGJENZ-SFHVURJKSA-N 457.621 4.007 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1Cc1ccccc1 9056385 AUKUSVBOOUOPAP-UHFFFAOYSA-N 489.601 4.462 0 40 JIAB CC(C)(C)Cc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9199115 OBJHZMCUKXMOQH-AWEZNQCLSA-N 460.003 4.291 0 40 JIAB O=C(Nc1nnc(Cc2ccccc2)s1)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1 9199121 CUAQFEHMGGDCTJ-QGZVFWFLSA-N 479.993 4.293 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cncn1-c1ccccc1 9219581 YDJXLENDBXQEJV-UHFFFAOYSA-N 490.541 4.087 0 40 JIAB COc1ccc2c(c1)cc(CNc1ccc(OC)c(OC)c1)c(=O)n2CC(=O)Nc1cccc(F)c1 9225554 CBVDVZQHXWBVDN-UHFFFAOYSA-N 491.519 4.417 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)cc1 9258015 PIWJDJYFHJXXCO-INIZCTEOSA-N 450.593 4.079 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2C)CC1 9284504 WNLAZDGJSDXGLI-UHFFFAOYSA-N 499.658 4.266 0 40 JIAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)NCc2ccco2)CC1 9315445 HVJCGUAWAURQIR-UHFFFAOYSA-N 482.631 4.328 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)NCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)c1 9492646 USFJZCVBGIFKBX-UHFFFAOYSA-N 475.549 4.229 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)cc1 9540684 VNXOJGYCAXUPCZ-IBGZPJMESA-N 476.606 4.402 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](Sc2nnc(-c3ccccc3F)n2N)c2ccccc2)c1 9544568 CZVVUISDAQXMAB-NRFANRHFSA-N 461.522 4.473 0 40 JIAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2)n1 9572533 BKTNBBPPKBXVTJ-UHFFFAOYSA-N 471.583 4.193 0 40 JIAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1 9573659 MPVQMLBAODJHTF-UHFFFAOYSA-N 473.961 4.471 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)CC1 9616529 DPAVYKPGMASSFU-UHFFFAOYSA-N 498.612 4.299 0 40 JIAB O=C(OCc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9631388 CUFBYYBZKIRTOL-UHFFFAOYSA-N 493.610 4.164 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccccc3Cc3ccccc3)c2)C[C@H](C)O1 9643295 KMXZZLGUMKWMOB-PMACEKPBSA-N 464.587 4.328 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(C)ccc32)cc1 9856978 XVWBJGADKAEYCL-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB CCCCn1c(CSc2nc3ccccc3c(=O)n2C(C)C)nc2cc(S(N)(=O)=O)ccc21 9867370 ZFKYCTVYEKFEHT-UHFFFAOYSA-N 485.635 4.067 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(=O)NC2CC2)c1 9870840 QUNZKGREVHIMGZ-UHFFFAOYSA-N 483.977 4.310 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C)C(=O)N[C@@H](C)CCc3ccccc3)nc2c1 10438107 COFVWTXMWCFISA-RBUKOAKNSA-N 495.645 4.457 0 40 JIAB CCOC(=O)C1CCN(CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccccc2)CC1 11691992 JDFIVMAUTRUKSC-UHFFFAOYSA-N 468.937 4.327 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)sc2c1CCC2 12535292 NVLKUDVIMCXLQU-HNNXBMFYSA-N 463.625 4.137 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3ccccc3OC(F)F)c(C(=O)N3CCOCC3)sc2n1 12556428 CMFIXILTOLWRRT-UHFFFAOYSA-N 461.490 4.239 0 40 JIAB COc1ccc(-c2nc(NC(=O)CSc3nncn3-c3ccc(OC)cc3)sc2C)cc1 12755993 LAHONYGQSXMTAQ-UHFFFAOYSA-N 467.576 4.447 0 40 JIAB O=S(=O)(c1ccccc1)N(C[C@@H](O)COCc1ccccc1)c1nc2ccccc2s1 12890759 LJMQYKDASDTHFO-LJQANCHMSA-N 454.573 4.069 0 40 JIAB C[C@]1(c2cc(F)ccc2F)NC(=O)N(CC(=O)N(CCc2ccccc2)CCc2ccccc2)C1=O 12974030 APNFMEJKMJZKCB-MUUNZHRXSA-N 491.538 4.046 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3ccco3)n1Cc1ccccc1)CC2 13117196 IUCFBCIGCXIGCW-UHFFFAOYSA-N 490.585 4.281 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494801 IWJLDTQCCHBPES-AHWVRZQESA-N 486.620 4.464 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2F)cc1 13506898 KOKDYUCFQGYUNH-VWLOTQADSA-N 477.536 4.290 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507765 LKSYMLIUOJPAQU-VWLOTQADSA-N 477.536 4.372 0 40 JIAB O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(I)cc1 14270328 QDSBBZGBQXIPJA-UHFFFAOYSA-N 467.115 4.430 0 40 JIAB C[C@@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1 16766562 FLEYZQHMQGIIQO-SNVBAGLBSA-N 487.053 4.083 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@H]1c1cccc(OC)c1OC 17243853 QFQASEIXYHFYBL-QFIPXVFZSA-N 487.516 4.492 0 40 JIAB COc1cc(CCNC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OC(F)F 17641865 HBGMKIHJDPKJPN-ZDUSSCGKSA-N 497.589 4.192 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 17948591 ZJEGTPIKQQCQIL-HJOGWXRNSA-N 456.498 4.223 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1Cl 20006626 JASZOKNNPKFBHH-GOSISDBHSA-N 498.910 4.294 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20012600 ILZUWBVGRCRHII-OAQYLSRUSA-N 466.603 4.380 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(SC)cc2)CC1 20018500 JHYDNARWGHMAPT-HNNXBMFYSA-N 483.055 4.349 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)o2)cc1 20571396 MAKJJPOVHHSRPU-UHFFFAOYSA-N 464.503 4.107 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccccc2)c2ccccc21 20573855 KKESZOGEZSDMIA-AREMUKBSSA-N 473.554 4.003 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 22428411 ZZVFLUNLNAULBZ-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1C 22781416 FVSMTWVTMLUQBA-UHFFFAOYSA-N 471.649 4.069 0 40 JIAB COc1cccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)c1 23157912 MEQPGDGIVSWZHZ-FQEVSTJZSA-N 469.998 4.378 0 40 JIAB CCCCn1c(CN2CCC[C@H](c3nc4ccccc4s3)C2)nc2cc(S(N)(=O)=O)ccc21 23990041 JICMVWMFMJZEKH-KRWDZBQOSA-N 483.663 4.473 0 40 JIAB O=C(CSc1nncn1-c1cccc(Cl)c1)N1CC=C(c2c[nH]c3ncccc23)CC1 25613458 YBGFTPHXZXZSTF-UHFFFAOYSA-N 450.955 4.205 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCCC2)cc1 28290786 YAVPEPHATFUMBR-LJQANCHMSA-N 471.351 4.131 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3cccnc3)nn1-c1cccc(Cl)c1)C2 31819754 GZUJAHVDQFZFOH-UHFFFAOYSA-N 460.921 4.439 0 40 JIAB COc1cc(C2=C(C)[C@H]3CN(CC=C3c3ccc(Cl)cc3)C2)c(S(=O)(=O)O)cc1OC 32069543 AJRJLOQSWBKZCW-LJQANCHMSA-N 461.967 4.406 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCCc4ccc(OC)c(OC)c4)CC3)ncn2)cc1 33312005 MCANEWMJOFGAJS-UHFFFAOYSA-N 490.604 4.424 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33397390 MNGFCFIUDRVPOR-OAQYLSRUSA-N 467.595 4.165 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 33575477 KHXHDHTXZAFLSB-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccccc3OC(=O)c3ccc(Cl)cc3)C2=O)o1 33722117 LUPGTQCHSHCUPM-LDADJPATSA-N 480.860 4.032 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccc(F)cc2)cc1)NCCc1ccccc1 38653978 JCSNANTZTHRJSP-UHFFFAOYSA-N 488.588 4.392 0 40 JIAB COc1ccc(CNC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 38771980 JOUIXXNTCJWKBB-HHHXNRCGSA-N 476.598 4.451 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@H](O)COc3c(OC)cccc3OC)c3ccccc3n2)cc1 48355077 ZNRYCUIZBHYGJT-IBGZPJMESA-N 488.540 4.097 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 57608111 CCXAAWDMLQDXLD-WIOPSUGQSA-N 488.592 4.302 0 40 JIAB CCOC(=O)/C(=C/c1ccc(F)c(F)c1)C1=Nn2c(nnc2-c2ccc(OC)cc2)SC1 58183263 AWSBIMAJXDNISP-MHWRWJLKSA-N 456.474 4.188 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)c3cccc(OCc4cccs4)c3)C2)cc1 62621019 SURRVGGIRRNZKO-FQEVSTJZSA-N 484.643 4.466 0 40 JIAB COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335867 QSYYEBGXBNOMSK-QGZVFWFLSA-N 488.489 4.209 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C\c1cccc(Cl)c1Cl 96610852 NXDCNQPIQYWMDV-TWGQIWQCSA-N 499.416 4.453 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(C)cc1 222610668 HUBVZTSKTOPHJG-QHCPKHFHSA-N 458.624 4.378 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)S(C)(=O)=O)cc1Cl 223434338 ILKYLYFCKZLKPP-IRXDYDNUSA-N 453.004 4.306 0 40 JIAB Cc1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)ccc1N1CCCC1=O 223605704 BPNMOXIKVRKLNX-UHFFFAOYSA-N 468.579 4.116 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224177777 JOVBICOJFKDBIK-LJQANCHMSA-N 477.385 4.181 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224844259 XBLRAJQURFQECC-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CCCN(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 225173613 NSYGPNRPGACPDL-UHFFFAOYSA-N 483.562 4.107 0 40 JIAB COC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)sc2c1CCCC2 225708391 QBIPKXYNZUEEOH-UHFFFAOYSA-N 466.606 4.172 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 225709894 ZUISCAFACQVYFE-MRXNPFEDSA-N 465.363 4.157 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)c3cc4cc(N(C)S(C)(=O)=O)ccc4s3)cc2)CC1 225851520 PHMKFEQWELIUMZ-UHFFFAOYSA-N 472.588 4.144 0 40 JIAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3C)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 238882056 CEMXAHOXALCLQU-GTCCEBARSA-N 496.633 4.083 0 40 JIAB C[C@@H]1C[C@H](NC(=O)[C@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC(C)(C)C1 244955789 FZWLOOSYXFSHLI-KBMXLJTQSA-N 455.580 4.485 0 40 JIAB CC(C)(C)OC(=O)N1[C@@H](CNC(=O)C2(c3ccccc3F)CC2)C[C@@]2(C)[C@@H](O)CCCC[C@@H]12 257219763 DIAJXNRUFFSTLU-CCIIEHSASA-N 460.590 4.293 0 40 JIAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2cccc3ccncc23)C1 257270398 MUBRGQVEFLWYKM-LJQANCHMSA-N 465.981 4.056 0 40 JIAB O=C(NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1)c1ccncn1 257283953 PAPYCQGGKFKCAL-ANZRSOPBSA-N 457.574 4.226 0 40 JIAB Cc1cc(CC2CCN(C(=O)C3(C)CCN(C(=O)Cc4cccc(F)c4)CC3)CC2)ccn1 257298543 RMENYXAJHZQOKL-UHFFFAOYSA-N 451.586 4.182 0 40 JIAB O=C1CO[C@@]2(CCCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)CN1c1ccccc1 257314903 UZCAQEOPAMCBBM-AREMUKBSSA-N 450.554 4.452 0 40 JIAB CCc1nc(C)c(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)[nH]1 257334919 YHVXXDWICJMSNN-AREMUKBSSA-N 489.060 4.152 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21 260773025 YPFQEXUVKAPOCV-VXKWHMMOSA-N 474.623 4.439 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 408593111 MLTVEZHGRDBBJU-UHFFFAOYSA-N 476.904 4.469 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408650368 MLHCTGHMEBHZPQ-QXAKKESOSA-N 452.938 4.452 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1 408662181 NFYCFDXUSKUAJN-KRWDZBQOSA-N 456.498 4.402 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1cccc(Cl)c1 408665946 MVSHXNSBBRMCCJ-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408669437 WCIFPAPUHHJRJF-SZPZYZBQSA-N 460.530 4.063 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)ccc1F 408678157 GKFZXGUUPJEIRU-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 408694579 KCMDJGUKNJEWRO-QFIPXVFZSA-N 470.547 4.301 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409021156 YKGAQCNMXYDLGE-OTIXFSKASA-N 493.173 4.208 0 40 JIAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409062025 LZDXKLICKVSELU-PKTZIBPZSA-O 482.391 4.076 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 409111024 APXARGUMIGFKCN-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CCCc1sc2nc(SCC(=O)N3CCCC3)n(-c3ccc(OC)cc3)c(=O)c2c1C 409118646 PIKGFRWHYNVERL-UHFFFAOYSA-N 457.621 4.431 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 409141157 HQQQENMBGCMQAO-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1nc3ccccc3n1)CCOCCO2 643573469 FRGKACNFGQEAHR-UHFFFAOYSA-N 470.573 4.022 0 40 JIAB CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3c(c(C)nn3-c3nc4ccccc4nc3C)C(=O)[C@@]12C 1547139192 LRBBCMFWOXFKDJ-MHZLTWQESA-N 482.496 4.242 0 40 JIAB biogenic O=c1c2cc(F)c(F)cc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1C1CC1 2087185717 LTXTWJZEUBJPPA-UHFFFAOYSA-N 456.430 4.081 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 793194 KJGAADUUMLYDRL-YJYMSZOUSA-N 474.395 4.253 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCC[C@@H]3C)n2Cc2ccco2)n1 906972 KZJFZHWZIGRHAW-KRWDZBQOSA-N 472.640 4.112 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913778 ZXIQUVTWGWLKSX-UHFFFAOYSA-N 466.584 4.492 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)Nc1ccc(F)cc1 950537 KESMPQVYWVQCPB-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 982608 GLNIXMJKZTYTOH-HXUWFJFHSA-N 479.602 4.357 0 40 JIAB CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C3c4ccccc4C(O)(c4ccccc43)[C@@H]2C1=O 1400853 UJBFAYBHZXUHBZ-ZUKXXSLGSA-N 499.876 4.101 0 40 JIAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc3ccccc23)C1=O 2102696 SBOCFHNBKTUFEA-RPLLCQBOSA-N 453.542 4.043 0 40 JIAB biogenic CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)O)ccc12 2160506 CTQFAXMEZKKIGR-HXUWFJFHSA-N 471.937 4.288 0 40 JIAB biogenic Cc1cc(C)c(C)c(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2cccs2)c1C 2649854 XWTVKDYMNSPMQM-HSZRJFAPSA-N 468.644 4.414 0 40 JIAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)c4ccc(F)cc4)n3n2)n1 2969182 MYADLQHCEUCXCP-UHFFFAOYSA-N 460.538 4.448 0 40 JIAB NS(=O)(=O)c1cc(Cl)c(NC(=O)CSc2nc(-c3ccccc3)cs2)c(Cl)c1 3420488 VYDQCGFLOQRZFQ-UHFFFAOYSA-N 474.416 4.495 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1 3426815 GVHAVWPPACZOHR-UHFFFAOYSA-N 485.569 4.232 0 40 JIAB Cc1ccc2c(CN3C(=O)N[C@@](C)(c4ccccc4Br)C3=O)cc(=O)oc2c1C 3435730 ZPZUXAAFXJGAKW-QFIPXVFZSA-N 455.308 4.140 0 40 JIAB CC(=O)N1[C@H](c2ccccc2OC(=O)c2conc2-c2ccccc2Cl)C[C@]2(C)CC(=O)N[C@H]12 4108741 MKNJYWSTMMLIER-QTLGCAHFSA-N 479.920 4.360 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)cc1 4125387 ARHRGNYLMHRDMX-UHFFFAOYSA-N 450.593 4.413 0 40 JIAB COC(=O)C1(NC(=O)[C@@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCCC1 6005168 FOHSGAMIEFLXMI-LJQANCHMSA-N 490.597 4.372 0 40 JIAB COc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6198627 XQRPCLTVUMLTQL-XMMPIXPASA-N 476.556 4.065 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(C)cc(C)c2)cc1OC 8589837 FFMWZMLCGOGPOF-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB COc1ccc([C@H](NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)c2ccccc2)cc1 8882582 LRXBEGZZLBVSHD-HHHXNRCGSA-N 463.622 4.015 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9209254 QXWHOJVUWFYPQQ-LJQANCHMSA-N 459.575 4.357 0 40 JIAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 9310937 PYBNARQJBYUMLN-YADHBBJMSA-N 468.594 4.192 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CCOC 9382329 FGRXWRFPVICMHZ-UHFFFAOYSA-N 451.552 4.202 0 40 JIAB O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9427909 LBYUZPYQIGZQHO-UHFFFAOYSA-N 480.590 4.432 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CC=C(c3ccccc3)CC2)cc1 9499422 NRRCSGQLPDSMPZ-HSZRJFAPSA-N 488.613 4.039 0 40 JIAB C[C@@H]1CN(C(=O)Cn2cc(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1 9519903 BSVRGDAEYJSVMP-IAGOWNOFSA-N 494.535 4.270 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 9614045 YUOWIJPOJLBIEW-WIOPSUGQSA-N 463.534 4.020 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2c(=O)oc3ccccc32)cc1OC 9663530 UJLQYWKRBDNJSB-GOSISDBHSA-N 463.515 4.051 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2Br)Cc2ccco2)cc1 9670798 KKYFKPHNVABRKH-UHFFFAOYSA-N 491.407 4.200 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 9717153 HSBZTIWRTSLZRC-GOSISDBHSA-N 498.674 4.167 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9730851 IUUUJGFWEKVDAW-UHFFFAOYSA-N 462.531 4.397 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(COC(C)=O)cc2)ccc1Cl 9793960 VKNAOEGVRUKFDI-UHFFFAOYSA-N 488.949 4.465 0 40 JIAB COc1ccc(C[C@@H](NC(=O)C2CCN(C(=O)c3ccco3)CC2)c2ccc(OC)cc2)cc1 9885172 YXZJWRQJDWWRMW-XMMPIXPASA-N 462.546 4.249 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N[C@@H](c1ccc(F)cc1)c1cccs1 9945441 PVKHDZNOJGBMJW-QFIPXVFZSA-N 491.635 4.065 0 40 JIAB CN(C)CCN(C(=O)COc1ccc(Cl)cc1Cl)c1nc2cc3c(cc2s1)OCO3 10065956 ZFFRJXIVFDYHEA-UHFFFAOYSA-N 468.362 4.305 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 10472536 IYSHJHYPDZPJIT-UHFFFAOYSA-N 471.351 4.386 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)NC(=O)NCCC(C)C 12542539 WAYYPLFAINTXRU-CMDGGOBGSA-N 495.407 4.283 0 40 JIAB O=C(CCC(=O)c1ccc(I)cc1)NCCCn1ccc2ccccc21 12608638 KXPYTIXJNAAJMU-UHFFFAOYSA-N 460.315 4.415 0 40 JIAB CCc1nc2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)cc2nc1CC 12640056 KZVFXZQMTJTVCI-UHFFFAOYSA-N 452.580 4.182 0 40 JIAB COc1cccc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)c1 12694007 KQQYMODOGDCYBW-HXUWFJFHSA-N 480.542 4.309 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)NC[C@H](C)c2ccccc2)cc1 12791703 IZUHAMZLDGDXKB-QMEWPPBRSA-N 472.541 4.424 0 40 JIAB COc1ccc(CCNC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc1OC 12899940 JJBLDGGWXWTJNZ-UHFFFAOYSA-N 495.572 4.132 0 40 JIAB biogenic O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)Nc2ccc3c(c2)CCC3)cc1 12909844 GNTFVWFVOLBEKO-JOCHJYFZSA-N 476.602 4.240 0 40 JIAB CCn1c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nnc1-c1cccc(Cl)c1 12916426 KCXKAIIABXLAJS-KRWDZBQOSA-N 458.971 4.009 0 40 JIAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1 12999118 IZJNEMKWGPFWGB-UHFFFAOYSA-N 456.467 4.288 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2sc(NC(=O)Nc3ccccc3)nc2C)CC1 13010273 YGCNWZMEUKKQGS-UHFFFAOYSA-N 451.552 4.067 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc32)C1 13150638 SASLWVDKRODWMJ-BGYRXZFFSA-N 476.646 4.218 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 13578771 UYKQYNBHNDYMFD-CZAAIQMYSA-N 450.560 4.362 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccccc2F)cc1 13880758 YAXAIJSPCIONSW-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 14158021 GHKLVAVMLMGUTM-OWJWWREXSA-N 469.563 4.031 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1 14363695 ZRPQJVKXRPKWCB-UHFFFAOYSA-N 491.613 4.343 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15657306 ZNMDCPWCRVMQGI-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(NC3CCCCC3)s2)c1 15980460 IPVHQGCKYDLXJZ-UHFFFAOYSA-N 483.685 4.044 0 40 JIAB O=S(=O)(NCc1ccc2c(c1)OCCO2)c1c(Cl)cc(Br)cc1Cl 16085937 QEBATDSWLQCRLH-UHFFFAOYSA-N 453.141 4.006 0 40 JIAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 18195325 UEPDSFGURQKYRC-HNJRGHQBSA-N 451.500 4.172 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930160 FBZWPTSOZFSHIJ-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 20004660 YYNHJEHYKDMTFQ-QFIPXVFZSA-N 482.602 4.157 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2)cc1 20044460 JXAIBSXVKBJPBB-DHIUTWEWSA-N 470.978 4.081 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 20455043 KDEPVQRIWPXKNV-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(OC)c3)cc2)cc1 20493059 AHJXXJBCISTZSF-KRWDZBQOSA-N 470.547 4.301 0 40 JIAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(c5ccccc5F)CC4)ccc32)cc1 20766187 QVVCYZSAYQVGEX-UHFFFAOYSA-N 493.604 4.238 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276666 KQRFVUYGKFEWHS-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 22276922 AICLMAZCBQFVAW-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1 22804269 XAQUZRSNRZIATO-MURVUTHMSA-N 482.628 4.447 0 40 JIAB CCN1CCN(CCOc2ccc3c(=O)c(-c4ccc(Br)cc4)coc3c2)CC1 22933208 PZDIMUSNBRBSFW-UHFFFAOYSA-N 457.368 4.239 0 40 JIAB biogenic CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(OC)c(OC)c2)nc1O 35377992 SAYOPNIMLQQNBF-IBGZPJMESA-N 497.577 4.119 0 40 JIAB Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCCNc1ccc(C(F)(F)F)cn1 40150394 CEDIMMMAMUQXTD-UHFFFAOYSA-N 453.415 4.413 0 40 JIAB C[C@@H](NC(=O)NCc1ccc(N2CCOCC2)nc1)c1ccc(NC(=O)Nc2ccccc2)cc1 48236445 JUZPIMFDGYVGPR-LJQANCHMSA-N 474.565 4.123 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cc(O)c(OCc3ccccc3Cl)cn1)CC2 62001510 VJMYFBDYIZWPQJ-UHFFFAOYSA-N 454.910 4.235 0 40 JIAB biogenic O=C(NCCOc1ccccc1-c1ccccc1)[C@@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 70037269 LRNOYQDOXNZVKS-HSZRJFAPSA-N 460.549 4.469 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)cc1 79199801 BNHLDWHRVWQSOT-UHFFFAOYSA-N 462.579 4.212 0 40 JIAB O=C(Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1c(O)c2cccc3c2n(c1=O)CCC3 100801625 OIAAZXLCNKDQOB-UHFFFAOYSA-N 456.376 4.031 0 40 JIAB CCOc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)cc1 100892534 XBTWABDCLNVVGW-HXUWFJFHSA-N 455.356 4.420 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)CC(c3ccc(F)cc3)=Nc3ccccc32)cc1OC 100944038 QUMLQKXFGGEKBP-UHFFFAOYSA-N 475.520 4.059 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3CC(=O)Nc3ccc(Cl)cc3Cl)C2=O)cc1 101168393 YKOYFHNRBGAZBW-MOPGFXCFSA-N 460.321 4.049 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 101250718 BFMSMHRGUKVFKZ-CYXNTTPDSA-N 472.541 4.136 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1ccc(Br)cc1 109033839 XWYXVGOSQBJUGN-UHFFFAOYSA-N 475.368 4.245 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 139004448 OQIWEMVYNKEAEG-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12 222592341 URIVZNYGMRLUPN-UHFFFAOYSA-N 496.516 4.111 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223546870 ATNDHIMVCWMSLY-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1 223644545 INBLHENXBBXNNX-SFTDATJTSA-N 458.946 4.200 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)C)c2ccccc2)cc1 223759367 ZBRQGOCUJHVXGB-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223916979 WVTZZKGXIFHTJJ-OAHLLOKOSA-N 465.377 4.251 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 223967177 DDTUEODGMXJZIP-JWQCQUIFSA-N 468.586 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2cc(C)ccc21 223986944 FHDMDGWLOYLAML-QFIPXVFZSA-N 486.634 4.139 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224599892 GEZCFOGRXLPTAY-DEOSSOPVSA-N 480.605 4.265 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1 224693526 WOIZERISFNUPDA-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCOc1ccc(C(=O)NCc2ccco2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224831870 MNQCQSHJLFJXMR-UHFFFAOYSA-N 462.955 4.082 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224832557 NSKFYCJRAJKTTL-QHCPKHFHSA-N 478.058 4.187 0 40 JIAB Cc1ccc(SCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 224920248 RBLWWFQONXFLCH-UHFFFAOYSA-N 455.045 4.412 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)cc1 225107937 ACKPPKDPSNOAAE-DVECYGJZSA-N 452.576 4.064 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225783417 NBTRWITYCFRZPA-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB COc1cc(C(F)(F)F)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1 225999335 IDSQEADAEJBNDA-UHFFFAOYSA-N 460.909 4.192 0 40 JIAB Cc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001808 WPWVZNCDELKLHK-UHFFFAOYSA-N 457.619 4.195 0 40 JIAB COC(=O)c1ccc2c(c1O)OC(C)(C)[C@@H]1CC3(CCN(C(=O)OC(C)(C)C)CC3)CO[C@@H]21 257213362 CHGBZPXTFMOANK-MJGOQNOKSA-N 461.555 4.445 0 40 JIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC[C@@H](Cc4cn5ccnc5cn4)CC3)c2)n1 257222896 DVAHUEJCLQVWFD-HXUWFJFHSA-N 455.566 4.365 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3ccc4[nH]ncc4c3)CC2)c1 257260727 LEBBQKANQGAPIZ-HXUWFJFHSA-N 460.578 4.049 0 40 JIAB Cn1ccnc1-c1cncc(C2CCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)CC2)n1 257301932 SAPUMAGKSGMKLV-UHFFFAOYSA-N 456.525 4.022 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2c3ccccc3C[C@@H]2C)C1 260728334 AKLJPFVZPIBVHZ-WMZOPIPTSA-N 462.999 4.117 0 40 JIAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1ccccc1Br 408542216 HVADEFSPVHQCOB-UHFFFAOYSA-N 484.173 4.433 0 40 JIAB O=C(NCc1ccccc1)C(=O)Nn1c(C(=O)Nc2ccccc2)cc2cc(Br)ccc21 408576097 MKZPZAGBOJTNSE-UHFFFAOYSA-N 491.345 4.043 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(SC)c2)C1 408586693 BLEDGVSGCBPQRI-AWEZNQCLSA-N 455.001 4.110 0 40 JIAB O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)c2)o1 408600266 XWEFATGSQAHTKE-UHFFFAOYSA-N 468.893 4.045 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 408615031 LAFNSJXRNSCJEQ-OAQYLSRUSA-N 471.557 4.315 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(C)cc(C)c3)C2)cc1Cl 408627170 YEYONXXDCJLGBI-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 408636987 FAJRQAFYUBWYDH-QFIPXVFZSA-N 465.546 4.429 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 408661525 XFZATTVKAXNMOW-FJAKRLOMSA-N 489.330 4.404 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1OC 408674627 CZOUTLDUDPOWHY-UHFFFAOYSA-N 484.574 4.447 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Br)cc3Cl)o2)cc1OC 408713903 CIYARFXRLLSKFF-UHFFFAOYSA-N 496.745 4.207 0 40 JIAB CC(=O)Oc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1 408846662 YDLAASDVSWVJCP-XSZPGNIMSA-N 484.602 4.306 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N1 409035238 RQNMIJXTJQGFPL-ZMUHTPIZSA-N 473.381 4.105 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Cl 409231284 BQAYLIKLXKJYNF-QCUKBLKESA-N 457.914 4.057 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)n1 409352442 VVEGODMISAWHTP-MRXNPFEDSA-N 493.058 4.481 0 40 JIAB O=C(O)CCC(=O)O[C@@H]1C=C[C@@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 504202254 WTPNDFVLBUPONQ-DXPOBDHCSA-N 454.948 4.411 0 40 JIAB in-vitro O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@@H]21 656404628 BBBACFDRTKXDOH-AWTIUKJOSA-N 482.628 4.106 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2cccc(F)c2)CN(C)C(=O)c2cccc(c2)OCC1 2037989097 VNSAMDVNAGGMGU-MUUNZHRXSA-N 481.612 4.344 0 40 JIAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 878872 IPWOOWKWWFPOQO-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COC[C@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2352570 OSJFHTUJSGALPG-LBPRGKRZSA-N 455.312 4.110 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2438941 VOMHSBFRBSGCRH-HSZRJFAPSA-N 483.586 4.423 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O 2646694 BSXLNDIQXAULJL-SANMLTNESA-N 491.569 4.306 0 40 JIAB COc1ccc(CCNC(=O)COc2ncnc3scc(-c4ccc(OC)c(OC)c4)c23)cc1 2648064 JFLIYXCOHPUUNZ-UHFFFAOYSA-N 479.558 4.122 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCO2)OCc1ccccc1 3268873 QRZLMYCVKGONRW-QFIPXVFZSA-N 457.486 4.373 0 40 JIAB COc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c(OC)c1 3521757 QOOLYYMTHHMJIS-UHFFFAOYSA-N 492.553 4.395 0 40 JIAB CSCC[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1nc2ccccc2[nH]1 5983671 QISMDHOFGCHTRQ-FQEVSTJZSA-N 491.594 4.164 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)N[C@H](C)c1ccccc1 6193317 RKJHRDOFXDDGFG-LJQANCHMSA-N 496.677 4.325 0 40 JIAB COCCCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6238933 XTBJSLPKLCXJFK-UHFFFAOYSA-N 459.999 4.103 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2-c2ccc(C)cc2C)cc1 8719243 UONOUCJNWDKVNQ-UHFFFAOYSA-N 488.573 4.271 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1 8916038 CVDZSXYUQFYCSG-UHFFFAOYSA-N 450.988 4.383 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 8918291 BUQFKQBAPTVJQY-GFQWBHFJSA-N 464.521 4.257 0 40 JIAB biogenic C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C(C)(C)C)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 8947448 VUBSQTFQSAYACB-PVUIZLHCSA-N 465.638 4.472 0 40 JIAB COc1ccc(-c2noc(CN(C(=O)COc3ccccc3)C3CCCCC3)n2)cc1OC 9095306 XGDYZBCQZSOOJV-UHFFFAOYSA-N 451.523 4.494 0 40 JIAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccc(CC)cc2)cn3CCC)CC1 9119241 LZYMWZLAELGZIO-UHFFFAOYSA-N 499.652 4.478 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1 9209127 CBFZEIWKRTWXGR-NRFANRHFSA-N 454.552 4.474 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1 9238955 SASOPJIQWNCUAA-MSOLQXFVSA-N 474.384 4.146 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 9283961 MAQKNPAWYRYSCL-UHFFFAOYSA-N 461.591 4.444 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1 9309085 YLPIUWPDHBDLJV-UHFFFAOYSA-N 474.542 4.445 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C)cc1 9349239 UOGXLGXEUMNPEO-HSZRJFAPSA-N 484.643 4.447 0 40 JIAB Cc1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@H]2c2ccccc2)nc1=O 9442725 FAFUWGIKXHUSLS-QFIPXVFZSA-N 455.543 4.097 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)Cc2ccc(F)cc2)cc1 9507537 PXEHBBMCTPBVLS-SFHVURJKSA-N 468.550 4.097 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2-c2ccccc2)CC1 9630455 RFXVQKDJVYCQRR-UHFFFAOYSA-N 489.601 4.309 0 40 JIAB CCCn1c(SCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCCCC2)n[nH]c1=O 9665340 WIJGIVWQQKFTBW-UHFFFAOYSA-N 499.662 4.375 0 40 JIAB COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1 9712819 RSXXQJWAOKBYAV-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(F)cc2Cl)sc(C(=O)N(CC)CC)c1C 9715999 DSBNSBWKNABDPV-UHFFFAOYSA-N 498.960 4.303 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9729966 UGEZFJZNBMEADD-MHZLTWQESA-N 467.529 4.048 0 40 JIAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)OCC)nc2c(oc3ccccc32)c1=O 9751805 GBWXBSVSDPDHKJ-UHFFFAOYSA-N 465.531 4.460 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4ccccc4c(=O)[nH]3)cc2)cc1 9860886 HCRFQTCQPYIZLS-UHFFFAOYSA-N 474.542 4.305 0 40 JIAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1OC 10329928 SPTFQDMRVACGCS-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11231878 VKCKQEMMXLMPHY-IBGZPJMESA-N 453.029 4.338 0 40 JIAB COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1O 11865780 ADLVOBPLWRWQHR-UHFFFAOYSA-N 458.422 4.205 0 40 JIAB biogenic CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)cc(=O)c2c1 11914303 XLVVDBUHHDKNJC-OAHLLOKOSA-N 466.559 4.067 0 40 JIAB CCN(CC)C(=O)Cn1c([C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)nc2ccccc21 12062079 ZAMMUUXDJGMODZ-INIZCTEOSA-N 454.958 4.087 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2 12130505 QFXOGXDXGFNFQM-UHFFFAOYSA-N 467.957 4.161 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCC[C@@H](C)C5)cc4)ccc1c23 12140046 NCRDFFWRUIWVEJ-QGZVFWFLSA-N 477.586 4.493 0 40 JIAB CCCNC(=O)[C@H](C)NC(=O)Cc1sc(Nc2ccccc2OC)nc1-c1ccccc1 12638236 QEJZNCCHELPKLP-INIZCTEOSA-N 452.580 4.136 0 40 JIAB O=C(CN1CCN(c2nc(/C=C/c3ccccc3)nc3sc4c(c23)CCCC4)CC1)N1CCCC1 12800356 LIWUBKDYQAVAEA-OUKQBFOZSA-N 487.673 4.485 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 12926769 MOMGQIJHEOQJDN-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 12974423 QZTWDZQDTLZSQV-QHCPKHFHSA-N 467.591 4.062 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 13015070 NMKRHDDJCSHNKV-UHFFFAOYSA-N 477.367 4.463 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13031403 BHSDLYLFAKZVBG-XMMPIXPASA-N 463.513 4.100 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 13164252 RLZJBQGMZDRWAA-KRWDZBQOSA-N 491.038 4.096 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498472 XXCJCELGZPZZEU-DHLKQENFSA-N 490.608 4.097 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500492 XXASKGYPQODRGW-XUZZJYLKSA-N 492.649 4.463 0 40 JIAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(Cl)c(Cl)c1)NC1CCCCC1 13506563 SGPWKOBBMJOUJA-UHFFFAOYSA-N 468.406 4.267 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 13787524 MUUZFFUDOQWBMA-FIXSFTCYSA-N 494.931 4.417 0 40 JIAB CC(=O)Nc1scc(-c2cccs2)c1C(=O)OCC(=O)N[C@@H](c1ccccc1)c1nccn1C 14043823 MFOGBZOSRYMTGU-NRFANRHFSA-N 494.598 4.231 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccccc2OC)cc1 14412111 GOHMXABUTXNJGD-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB O=C(Nc1ccccc1N1CCCCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 15309215 OUMFAXCAZDMYGE-UHFFFAOYSA-N 452.580 4.410 0 40 JIAB COc1ccccc1N1CCN(CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 16444416 SUFAKPQEVAAFSH-UHFFFAOYSA-N 461.406 4.494 0 40 JIAB C[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(Br)cc3)c2C(N)=O)C1 18191364 RKXVDEBDXRPMDP-NKLKJHRZSA-N 478.437 4.261 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19519926 BEZYRUNHPGPGED-HHHXNRCGSA-N 492.583 4.109 0 40 JIAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)c3nc4ccccc4n32)cc1 19961995 QOTHAZMPJAEXQI-QFIPXVFZSA-N 468.513 4.444 0 40 JIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 20046173 MEDTWTDGGNDPQS-SFHVURJKSA-N 489.375 4.374 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 20046599 IJEWTAJLAFMJLA-NBGIEHNGSA-N 464.587 4.278 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccccc1 20046855 YKUJIYDIRPMJNT-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccc(C)cc2)c2ccccc2)cc1 20239325 RQIUAOKGDPSQLY-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB O=C(C[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)NCc1ccccc1 21005880 NULHWDQZEPHUJY-RUZDIDTESA-N 463.541 4.355 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=O)CC(C)C)CC2)cc1 21578391 XOIUHDPCFVSGCG-UHFFFAOYSA-N 450.004 4.144 0 40 JIAB CCc1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1 21942536 KIRVVKLGCXJHOG-UHFFFAOYSA-N 453.951 4.298 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)cn2C 22237313 NVHMJCFHQJAWSR-UHFFFAOYSA-N 481.596 4.485 0 40 JIAB O=C(Cn1nc2c(c1NC(=O)c1cc3ccccc3o1)CSC2)NCc1ccc(F)cc1 23139614 TXMWHEHQNODNHH-UHFFFAOYSA-N 450.495 4.084 0 40 JIAB Cc1cc(=O)c(C(=O)NC[C@H](c2ccccc2Cl)N(C)C)nn1-c1ccccc1C(F)(F)F 24928329 WKHUBSSQKVELCR-LJQANCHMSA-N 478.902 4.246 0 40 JIAB Cc1ccc(Nc2cc(N3CCN(C(=O)COc4ccc(Cl)c(C)c4)CC3)ncn2)cc1 27663842 PEHACFRKNRPTFM-UHFFFAOYSA-N 451.958 4.218 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)c(Cl)c1 28208048 RNFGLEJCOSWSBB-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(N(C)C)cc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616380 SCFYUVXROXJAEW-OAQYLSRUSA-N 489.601 4.085 0 40 JIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32772717 ZKZPGQFMXONMKY-IFMALSPDSA-N 456.608 4.254 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O 32818984 SOWRVGHGDFMQHR-MRXNPFEDSA-N 499.192 4.172 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1)c1ccc(Cl)cc1 32978360 VPQATJZOYNGUTE-FQEVSTJZSA-N 498.048 4.338 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)c1C 33014327 KOYZBORHGBFJBF-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB O=C(CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21)N[C@H](c1ccccc1)c1cccs1 35277433 JVKOTXGKDAAHKI-ZEQKJWHPSA-N 475.614 4.234 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)c1 35533818 SSHHWFQKTDQZCB-UHFFFAOYSA-N 493.614 4.397 0 40 JIAB COc1cc(-c2nnc(COC(=O)CSc3cc(C)c4ccccc4n3)o2)cc(OC)c1OC 37868090 NWFRVNIKULNHTM-UHFFFAOYSA-N 481.530 4.455 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(Cc3nc(-c4cccc(Cl)c4)no3)c2=O)cc1 38487046 ZNICTOPHHXNMFT-UHFFFAOYSA-N 458.905 4.272 0 40 JIAB O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc2c(cc1Cl)OCO2 39778261 CBKLERZMIRWGBW-UHFFFAOYSA-N 469.891 4.234 0 40 JIAB O=C(Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)c1cccc(OCc2cn3ccccc3n2)c1 40072037 ZFKIMMHQUXUEHW-QHCPKHFHSA-N 456.502 4.283 0 40 JIAB CCOc1ccc(-n2c(CN[C@@H](C)c3ccc4c(c3)OCCO4)nc3ccccc3c2=O)cc1 49581004 SJGXJRUMDWIMJS-SFHVURJKSA-N 457.530 4.406 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C[C@H]3CCCO3)cc2c1 57642878 ZYNNOKUSSCCSFB-JOCHJYFZSA-N 493.011 4.166 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)C2CCN(Cc3ccccc3)CC2)CC1 58152516 AFAQFPPNDMZHLQ-OAQYLSRUSA-N 452.618 4.057 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)ccc1O 58865500 QYJSNYPODAXVRW-GTWFGUSFSA-N 466.562 4.033 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@@H]2CCN([C@@H](C)c3ccccc3)C2)cc1 60127894 CNGNXQSTBLAJST-SXWKCWPCSA-N 457.640 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(NC(=O)NC4CC4)c3)cc2)cc1 62625827 VUTGBPDARUYMGJ-UHFFFAOYSA-N 492.601 4.034 0 40 JIAB Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1CC(=O)NCCc1ccc(Cl)cc1 71327442 IFJMLVAMJSMAHQ-UHFFFAOYSA-N 466.756 4.158 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 100398517 ZTENAZGKHLEEEX-LATRNWQMSA-N 469.324 4.041 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102750593 XHLDEPUWGZRKSE-DNVJHFABSA-N 464.905 4.101 0 40 JIAB CC(C)(C)C(=O)/C=c1/[nH]c(=O)/c(=C/c2cc(Br)ccc2OCc2ccccc2)s1 102964722 GHYNFNPZVHKYCI-FEQHTUGKSA-N 472.404 4.002 0 40 JIAB C[C@@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222674729 MJOGUJSXXAOIFK-RTBURBONSA-N 496.585 4.282 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 222689311 PJWMHSSWJULROZ-GOSISDBHSA-N 466.559 4.366 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(Cl)c1 222883086 VLPDMQGWSOVLJZ-DEOSSOPVSA-N 466.965 4.114 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 222957639 XUDARYSPFBXYNM-CHWSQXEVSA-N 475.394 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 223002737 PVFIFAFSWLTMQK-IBGZPJMESA-N 470.635 4.169 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223073765 QHVURJOPYSMCTP-FCHUYYIVSA-N 451.548 4.357 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223076923 VQJRRICMLLRCFU-MSOLQXFVSA-N 458.986 4.376 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1 223240458 AUVUNAXVLQCAJE-GOTSBHOMSA-N 462.612 4.152 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223484646 CTVCHUOMMWHXOS-INIZCTEOSA-N 495.026 4.359 0 40 JIAB COCc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 223507656 QQXPNRUJTYANFS-UHFFFAOYSA-N 474.966 4.329 0 40 JIAB CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)s1 223522421 ORJYSRKLFPZNHC-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224157879 ICYSUDWYKYGQEF-NRFANRHFSA-N 453.004 4.005 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224529668 XYKWSVNDBQLUEX-VWLOTQADSA-N 471.667 4.150 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(S(=O)(=O)N2CCCCC2)c1 225063612 FZGOVRSHKUPPQD-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB C[C@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225231802 CCIGVCVXFCWOAD-SECBINFHSA-N 456.820 4.430 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)cc1NS(C)(=O)=O 225470991 ANKYBOYCLDXSTG-RTBURBONSA-N 474.633 4.009 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 225585842 LCBLCPKQRWJKBR-LOSJGSFVSA-N 486.576 4.408 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccccc2OC)cc1 225740237 QJZTWLJHXNLFFV-UHFFFAOYSA-N 482.602 4.037 0 40 JIAB Cc1ccccc1OC[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225749889 BYASSSFXMBFDNB-SFHVURJKSA-N 468.600 4.166 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1OCC 225801803 VMYGLSXFYUXDLS-KRWDZBQOSA-N 466.575 4.047 0 40 JIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 225802255 SVONPFULDLMYCD-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)c2ccccc12 225928213 QSHBBTPDYTVXKT-UHFFFAOYSA-N 460.502 4.107 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCC(C)CC3)cc(N3CCC[C@@H](C)C3)n2)cc1 225931093 JVHYOQGDXBZXDE-LJQANCHMSA-N 468.671 4.444 0 40 JIAB FC(F)(F)c1cccc(N2CCN(C3CCN(C[C@@H]4COc5ccccc5O4)CC3)CC2)c1 252495200 ONFGVUVTQXNLMD-JOCHJYFZSA-N 461.528 4.132 0 40 JIAB Cc1cc(C)n(CC(=O)N2CCC(COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)CC2)n1 257200551 ADTRKGBNNBBARE-UHFFFAOYSA-N 487.044 4.244 0 40 JIAB O=C(N1CCOC[C@H](Cc2cn3ccnc3cn2)C1)C1(c2ccc(Cl)cc2)CCCCC1 257238221 HKAUWARCXXQGQW-LJQANCHMSA-N 452.986 4.302 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)c(C)c1 408555496 AZRMEEITCLRBKH-NRFANRHFSA-N 490.069 4.015 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)N1CCCCCC1 408592704 OCOHYBRBURDVMR-UHFFFAOYSA-N 462.999 4.263 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408645348 LDGMGJWYHNLVHT-OAHLLOKOSA-N 493.343 4.095 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408658159 IBHLUWWSHBHEPU-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB O=C(Nc1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)N1CCN(c2ccccc2)CC1 409148345 PIGYPJWLOABNJB-UHFFFAOYSA-N 483.553 4.451 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc(OC)c1OC 409154851 KRNLSJDBNDIWOQ-VCHYOVAHSA-N 474.560 4.109 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)n1 515863671 HVAUBZHNZXFVPJ-UHFFFAOYSA-N 494.598 4.362 0 40 JIAB O=C(N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 586068076 VOUPZNWBMSLNFR-MRXNPFEDSA-N 480.430 4.307 0 40 JIAB CCS(=O)(=O)N1CCC([C@H](C)N(C)C(=O)c2nc(-c3cccc(C(F)(F)F)c3)oc2C)CC1 622603271 YAUWWUXQGZTYSI-AWEZNQCLSA-N 487.544 4.191 0 40 JIAB O=C(CCn1ccc(C(F)(F)F)n1)Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1 2037845735 IVHKSGHWKAXXSH-UHFFFAOYSA-N 463.890 4.478 0 40 JIAB CCOc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1 703697 TWDIEWPFIWZWRK-UHFFFAOYSA-N 457.577 4.246 0 40 JIAB O=C(N/C(=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)N1CCOCC1)c1ccccc1 833067 MOSHGNDZWMFIQR-LTGZKZEYSA-N 481.346 4.339 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=S)Nc3ccccc3)c(=O)[nH]c2cc1OC 895163 VQODSBMBLOYLGI-UHFFFAOYSA-N 460.559 4.340 0 40 JIAB O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380532 QYBNKBAAKFANTR-UHFFFAOYSA-N 478.418 4.495 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCCc3ccccc3)CC(=O)N21 2109044 SPIGCRCQBZQDOP-SVEHJYQDSA-N 479.580 4.494 0 40 JIAB biogenic CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 2195467 YWFQTFXWTKHDKL-IBGZPJMESA-N 477.966 4.424 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ncc(Cl)cc1Cl 3276977 DXBLSFYXVSNUEA-UHFFFAOYSA-N 486.358 4.046 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1OC 3353095 NROZSOWVGANEDO-UHFFFAOYSA-N 489.601 4.140 0 40 JIAB COC(=O)c1cc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)oc1C 3362295 VNBYYXLXBNHJGC-UHFFFAOYSA-N 453.834 4.186 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc3ccccc23)ccc1Cl 3374917 IPXHNIZQUSRFHA-UHFFFAOYSA-N 474.966 4.366 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(C)cc3)o2)c1 3427671 KJQNZDVYBYOOKN-INIZCTEOSA-N 459.593 4.439 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6409885 OYUOSKHJKQDLII-IGKIAQTJSA-N 498.631 4.046 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)[nH]n2)c(O)c1 8556830 SYYDBGHKKNNYHR-UHFFFAOYSA-N 476.558 4.164 0 40 JIAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccco4)nn32)c1 8589970 CTORQKZPSSDEDX-JOCHJYFZSA-N 457.490 4.483 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCC(=O)c2ccc(Br)cc2)c1 8748971 BBFLGLCZYSCWML-UHFFFAOYSA-N 497.411 4.090 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)NCc4ccc5c(c4)OCO5)o3)cc2C1 8966073 TTXITYDRWIVJLB-CHWSQXEVSA-N 457.577 4.449 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3sccc32)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9120169 OFOYZVMYXVKBBK-GOSISDBHSA-N 457.861 4.142 0 40 JIAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2sccc2-c2ccccc2)c(=O)[nH]c1=O 9126226 QXDHGKJPBWEEKG-UHFFFAOYSA-N 474.586 4.494 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 9176841 IHLBLIHVFMISSX-MRXNPFEDSA-N 492.626 4.500 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)cc1 9244999 YHTSZQJWCBOEPT-UHFFFAOYSA-N 462.527 4.125 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cc(OC)c1OC 9250934 HXHJGAJJQIZMKV-UHFFFAOYSA-N 450.314 4.246 0 40 JIAB C[C@@H](O)c1nc2ccccc2n1C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 9338173 XOQUWTSMGDSRAR-OAHLLOKOSA-N 469.950 4.257 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3)scc12 9381483 QBNAPENUWUNJHY-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB Cc1ccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2cccnc2)c(C)c1 9493251 MMWFYOHMZDQVAN-UHFFFAOYSA-N 455.543 4.334 0 40 JIAB COc1cccc(N2CCN(C(=O)[C@@H](CCSC)NC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 9512556 CMESUEQIMUPPBQ-XMMPIXPASA-N 483.678 4.193 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)cc1 9540504 VNXOJGYCAXUPCZ-LJQANCHMSA-N 476.606 4.402 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c1OC 9569398 AMYUHFNGDQGJHB-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615052 SGAXFQCDTMGASI-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1-c1ccc(C)cc1 9631809 FAPWIEFWMJISDN-UHFFFAOYSA-N 473.558 4.081 0 40 JIAB O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9638020 WAXOKUYPYGOBSR-UHFFFAOYSA-N 490.006 4.259 0 40 JIAB C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12 9667307 KNVSXLQUNSDJMQ-HRFSGMKKSA-N 464.569 4.450 0 40 JIAB CCn1c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 9669463 RYSKKJOKHOVTCB-UHFFFAOYSA-N 482.635 4.057 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(N4CCCCC4)cc3)c12 9716327 BECUIRJYJHKCOY-NRFANRHFSA-N 493.633 4.219 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)cs1 9729910 FTIVPXFDKRNVLG-SQJMNOBHSA-N 493.610 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COCc1nc2ccccc2s1 9846767 AEIJTHHRSLLPIA-UHFFFAOYSA-N 489.619 4.025 0 40 JIAB C[C@H](NC(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1cccs1 9957892 HBASLZMJJKDVGG-INIZCTEOSA-N 479.631 4.291 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccco1 9996127 UVHGCBIZEGAFGB-QFIPXVFZSA-N 469.545 4.244 0 40 JIAB Cc1cc2nc(C)c(CCC(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)c(C)n2n1 9996128 SEMHCEFTAOMQTP-UHFFFAOYSA-N 481.553 4.166 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)NCCCN(C)C)cc1 10111414 MJKODJKIYVALCY-UHFFFAOYSA-N 465.619 4.072 0 40 JIAB COc1ccccc1N1C(=S)N[C@H](c2ccc(C(=O)O)cc2)C(C(=O)Nc2cc(C)on2)=C1C 10355119 WKRPCSHDXKZMIT-OAQYLSRUSA-N 478.530 4.038 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c(C)c1 10446970 YKECRDAYHJPSAE-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCCN(Cc2ccc(Cl)cc2)CC1 10975484 RQICNBXAEOJHJX-UHFFFAOYSA-N 472.976 4.387 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)cc1 11119451 IIRZIDGDEHSFRY-UHFFFAOYSA-N 464.543 4.240 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(OC)c1 11266429 DJKSWOOFPQYSTP-QHCPKHFHSA-N 466.559 4.482 0 40 JIAB COc1ccc(N2C[C@@H](NC(=O)N(Cc3ccccc3)Cc3ccccc3)CC2=O)cc1OC 12180292 VNCHNXXKVYKXFD-QFIPXVFZSA-N 459.546 4.221 0 40 JIAB O=c1c2ccccc2nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)n1Cc1ccco1 12415726 JYMRYHPAMDASFO-UHFFFAOYSA-N 460.471 4.109 0 40 JIAB Cc1cccn2cc(COc3cccc(C(=O)Nc4ccccc4C(=O)NC[C@@H]4CCCO4)c3)nc12 12539453 UVMOOZXWXCDXFG-QHCPKHFHSA-N 484.556 4.383 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)cc1 12560473 RRPCSTFTJQQNHF-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1OC 12639856 RRXBAVJRQDEFNJ-UHFFFAOYSA-N 495.992 4.386 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc(C)c(C)c2c1=O 12710800 SLAKWGMQFPZTQQ-UHFFFAOYSA-N 468.000 4.114 0 40 JIAB O=C(NCc1nnc2n1CCCCC2)c1cccnc1Sc1ccc(Br)cc1 12747953 IXMRQYYFSIUGLX-UHFFFAOYSA-N 458.385 4.243 0 40 JIAB O=c1c2sc(-c3ccc(Br)cc3)cc2ncn1C[C@H](O)COc1ccc(F)cc1 12761390 JXOXMDLLPICRMS-INIZCTEOSA-N 475.339 4.467 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2ccccc2OCc2ccc(F)cc2)s1 12910610 QWMNMEIPNFEBPO-UHFFFAOYSA-N 476.595 4.427 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(Cc1ccccc1F)C1CC1 12928731 TZZTYLGRWHRGMF-UHFFFAOYSA-N 450.963 4.071 0 40 JIAB CCOC(=O)c1c(NC(=O)Cc2csc(-c3ccccc3OCC)n2)sc(C(=O)NC)c1C 13002918 ZAUHMCGFTYWJLO-UHFFFAOYSA-N 487.603 4.296 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13032571 VZFSORXNEZXYSP-QFIPXVFZSA-N 465.579 4.161 0 40 JIAB C[C@@H](NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 13109621 VPUGGRUNCHPCQG-SNVBAGLBSA-N 478.159 4.451 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NCC(=O)Nc2c(C)cccc2C)c1 13131826 XCRZGWVMVWBAQC-UHFFFAOYSA-N 477.586 4.411 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCCCCC2)ccc1Cl 13647728 JCWJAUAATJPVTL-UHFFFAOYSA-N 464.031 4.445 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 13673703 OLHMESMSLXMPIL-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1F 14249500 DLYHKGKPIYCTNC-OAHLLOKOSA-N 498.502 4.270 0 40 JIAB O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(S(=O)(=O)c2cccs2)CC1 14252683 KPXRQUOEDFGOMX-UHFFFAOYSA-N 461.417 4.416 0 40 JIAB Cn1c(=O)c2c(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(Br)cn3)cc2n(C)c1=O 15106178 YLXQSNFYIWSBFD-UHFFFAOYSA-N 467.367 4.150 0 40 JIAB O=C(c1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 15743856 UHWZQMHQZAFYKM-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)sc(C)c1C 16006741 ZTXJJSBSPMQEGQ-AWEZNQCLSA-N 494.635 4.366 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1C(F)(F)F 16086002 KXIWCRINXZOGKX-UHFFFAOYSA-N 465.291 4.036 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3ccc(C)cc3n2)sc2c1CCCCC2 16689525 KDDVWXODUVMHEC-CQSZACIVSA-N 486.619 4.024 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 20294368 IZOMNFGROJSTJP-UHFFFAOYSA-N 478.480 4.226 0 40 JIAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)c1 20573896 DYBVXMNSRIJRLT-VWLOTQADSA-N 461.518 4.052 0 40 JIAB COc1cc(C(=O)COC(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCc3ccccc32)ccc1OC(F)F 21228348 SEWBQEKKIOEIMI-RBUKOAKNSA-N 487.499 4.418 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2 21705635 XYPFIGDPASCDFB-UHFFFAOYSA-N 495.597 4.249 0 40 JIAB C[C@H](Sc1nc(CN2CCOCC2)nc2ccccc12)C(=O)N1CCC(Cc2ccccc2)CC1 22188634 WNELGIWXOBJOAK-NRFANRHFSA-N 490.673 4.424 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(N(C)C)c4ccccc34)C2)cc1 22258895 SAKVJWYZSZMDPY-IBGZPJMESA-N 451.592 4.254 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430216 UOGQWFMSCSBLNV-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 22749763 GJAQDELRYRHYFW-UHFFFAOYSA-N 491.573 4.272 0 40 JIAB COc1cc(/C=C/C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)cc(OC)c1 23042840 PEDYYZXBQBGNFB-OUKQBFOZSA-N 455.514 4.183 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 23983902 LOWRBDNSYMPSLY-AREMUKBSSA-N 467.573 4.046 0 40 JIAB Cc1c(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)c(=O)n(-c2ccccc2)n1C 25949077 DCZNPUFNMDOIEW-UHFFFAOYSA-N 467.529 4.052 0 40 JIAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)ccc1Cl 26116616 LHUXXIKYXVAPBZ-UHFFFAOYSA-N 483.011 4.275 0 40 JIAB COc1ccc(CC/N=c2\sc(C(C)=O)c(C)n2CCc2ccc(OC)c(OC)c2)cc1OC 27525640 HXZRSQDNWBGQQZ-RQZHXJHFSA-N 484.618 4.481 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)[C@@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)c(C)c1 32891458 GZESLUKWBZKOKA-GOSISDBHSA-N 461.534 4.129 0 40 JIAB COc1cc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc(OC)c1 33067815 NMRXHLNPMIPUHC-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)OCc1ccccc1 36685829 GGQFUQYUZYSBFC-UHFFFAOYSA-N 460.559 4.254 0 40 JIAB O=S(=O)(c1cccnc1)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 38535374 WTQBGEMXLCGILA-UHFFFAOYSA-N 462.575 4.111 0 40 JIAB O=C(Nc1nc2ccccc2s1)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 40050057 YARLQCUODJTKGT-UHFFFAOYSA-N 467.528 4.121 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4cccc(Cl)c4)CC3)nc2s1 41077555 HOHQLUOEOQMZEP-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB O=C(c1ccco1)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974692 GPWRJFLOHCNALK-UHFFFAOYSA-N 499.495 4.008 0 40 JIAB CN(Cc1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 48332338 PVPRALYDKILCMG-UHFFFAOYSA-N 463.603 4.362 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O 48986999 NPBLFJYBWLXGRJ-UHFFFAOYSA-N 495.358 4.383 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3Cl)c2=O)c1 57492747 IYCIWKSIVOHHBT-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1I)C1CCN(C(=O)c2ccco2)CC1 62640133 QQSBQFQTLQJLNK-UHFFFAOYSA-N 492.235 4.394 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccsc3c2=O)c1 67205324 URYHCMDFYXNBET-UHFFFAOYSA-N 495.582 4.017 0 40 JIAB COc1cccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3C)ns2)c1 67341439 PVWHHEULLVUKDH-UHFFFAOYSA-N 460.441 4.374 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)cc1 85876722 YNRHXCRSERWEKG-VYIQKETKSA-N 461.562 4.062 0 40 JIAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 95116954 JTOBREOJTJFQTA-UHFFFAOYSA-N 480.995 4.283 0 40 JIAB COC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 95951518 NPICLICMSAKZBG-JOCHJYFZSA-N 483.952 4.313 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)/C(=C\c3ccco3)n3nnnc3-c3ccccc3)c2C)no1 96448490 PYCNVWVWFMDMGP-HYARGMPZSA-N 498.499 4.061 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 107770968 PYCSTCPVGVXBAS-UHFFFAOYSA-N 494.358 4.038 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222726837 AUTODMWWIDUDHR-GOSISDBHSA-N 480.948 4.181 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1)c1ccc2c(c1)CCCC2 223090308 BMZCNDSDQQEYGO-HSZRJFAPSA-N 488.675 4.189 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cccc(Cl)c1 223128067 NQFSDDIDZVUDLD-XMMPIXPASA-N 450.966 4.495 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)N[C@@H](C)c1ccc3c(c1)CCC3)CN2S(=O)(=O)c1ccccc1 223222569 PBMPYMJZVRNCEO-AFMDSPMNSA-N 476.598 4.317 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccccc1 223510562 FWHXTSOFCBFJDO-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c1 224070724 WDODITGJHVSEOY-UHFFFAOYSA-N 479.813 4.225 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2C)cc1 224179958 KRNDMGZUYNARJD-CEZZIEKDSA-N 450.560 4.420 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 224635114 FSMNCGPZJVXJFD-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccc(OCc2ccccc2)cc1 224795052 LOELQTNXTTVORX-UHFFFAOYSA-N 456.608 4.428 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224804442 VQSDIMKLIRUHBZ-UHFFFAOYSA-N 499.564 4.401 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 225169671 NSOTVLAVCWGLFQ-LJQANCHMSA-N 493.579 4.068 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 225329603 YMFLDWXZEPZWAZ-QGZVFWFLSA-N 459.395 4.344 0 40 JIAB CC(C)(C)n1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225391177 MTQLPOVYTUKTSL-LEWJYISDSA-N 469.636 4.187 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC)cc1OCC 225465500 TWMXUWLGYHDLJR-QGZVFWFLSA-N 491.426 4.342 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c1 225679040 PYPRXFJLFLDZAW-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)c1ccc(OCc2ccccc2F)cc1 257215421 CQAQIOSPVCAAJJ-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB O=C(Cc1ccccc1F)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257298984 ROEQNNWWOGRCMI-UHFFFAOYSA-N 452.570 4.459 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3Cl)CC2)cc1Cl 408582124 BNWFXAUUJOFDBD-UHFFFAOYSA-N 471.406 4.109 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c(C)c1 408640475 IULUZDSLJGSLDN-QFIPXVFZSA-N 470.525 4.335 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408641791 MZLFGNSSMJPQIY-CRXQFJICSA-N 486.568 4.212 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408649551 LFDAZUPHNSDOKR-HXJAKPJXSA-N 488.971 4.412 0 40 JIAB Cc1c(NC(=O)COC(=O)CCC(=O)Nc2ccccc2)ccc(Br)c1Cl 408661695 GYYRLRJZDZKPKS-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)cc(C)c1Br 408665448 FHEYVRJDMMQNNT-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CCOC(=O)N1CCN(Cn2nc(-c3ccccc3Cl)n(-c3ccccc3)c2=S)CC1 408718646 OGOMKTSTDAWHJI-UHFFFAOYSA-N 457.987 4.455 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccccc23)C1=O)c1ccccc1 409136117 SHFUDJGVIUBMOO-UCQKPKSFSA-N 473.554 4.183 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c(C)c1 409166914 GOTARJZYXYZUQQ-DEOSSOPVSA-N 499.611 4.341 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O)Nc1ccc(F)c(Cl)c1 409221704 ACJWGARPLBWXOJ-CAOOACKPSA-N 458.854 4.261 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)ccc1OC(C)=O 409223416 FKWXKUNXMZYKBF-DJKKODMXSA-N 492.912 4.478 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Br)c2)c2ccc(F)cc2)cc1 409382555 SYTFOALVKQGUIP-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3cnccn3)CC2)C1 643578851 JNDFHNUHZQOBNT-UHFFFAOYSA-N 450.627 4.462 0 40 JIAB CN1CCN(C(=O)OC(C)(C)C)CCOc2ccc(-c3cncnc3)cc2Cc2cccc(c2)C1=O 643580430 IGHIYTNJWLPWQG-UHFFFAOYSA-N 488.588 4.436 0 40 JIAB Cc1cc(C)n(CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)n1 643584858 VPLLMXMLNBQJPT-UHFFFAOYSA-N 488.636 4.025 0 40 JIAB O=c1oc2ccccc2c(O)c1C(c1cn(-c2ccc(F)cc2)nn1)c1c(O)c2ccccc2oc1=O 1889303086 GNGIOGIUQJFYRX-UHFFFAOYSA-N 497.438 4.211 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3F)cc2c1 918182 KLPCNQSBTOAETL-UHFFFAOYSA-N 470.497 4.206 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3C)cc2)cc1 1338805 XNTXVYSSNKMAHN-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)c1 1370878 FNCXLEDLSIZTNJ-UHFFFAOYSA-N 495.992 4.386 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1376365 QPWBDSMDQCUWCY-NDEPHWFRSA-N 493.567 4.419 0 40 JIAB COc1cccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1 1430634 UYCMXURVRLHQSO-DEOSSOPVSA-N 466.331 4.465 0 40 JIAB COc1ccc(CCn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)cc1 2282872 MDFAPBDKFUQWMN-UHFFFAOYSA-N 458.543 4.251 0 40 JIAB CCOCCCNC(=O)c1c(N)n(-c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12 2383986 DQXIMYIPPFGSEL-UHFFFAOYSA-N 457.456 4.331 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)cc1OC 2642462 FUZKFRIRMGDLSJ-UHFFFAOYSA-N 499.976 4.117 0 40 JIAB Cc1ccc(CNC(=O)CCCCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)cc1 2976081 DJXFLFNJBWHHDO-UHFFFAOYSA-N 480.634 4.081 0 40 JIAB COc1ccc(C(NC(=O)COc2ccc(C)cc2)c2ccc(OC)c(OC)c2)cc1OC 3184640 JHHHFDXFOZLMAA-UHFFFAOYSA-N 451.519 4.314 0 40 JIAB O=C(Nc1ccccc1N1CCOCC1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 3214393 PBRJZRIKXUGSOU-UHFFFAOYSA-N 489.956 4.369 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 6408337 QXYHFKJPGCANQD-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1 6878363 LEQLOGGNNUZAKX-UHFFFAOYSA-N 477.384 4.379 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cccs5)c(=O)n42)c2ccccc2CC3)c1OC 8452734 JMAKJOOKOWISIF-WLGHQHAYSA-N 486.618 4.397 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)ccc3o2)sc2c1CCCC2 8869206 AVRLBUHNQFOEJE-UHFFFAOYSA-N 454.548 4.060 0 40 JIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 9097013 MPZWZQXPEIPROY-VPUSJEBWSA-N 469.585 4.485 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9207250 QLYQGJMNISZVEF-MRXNPFEDSA-N 467.570 4.375 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)sc2c1 9222471 GSGAETRTBIOUMA-UHFFFAOYSA-N 457.558 4.266 0 40 JIAB CC(C)n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccccc1F 9264549 FJOHQUIOWVSQQC-UHFFFAOYSA-N 455.559 4.233 0 40 JIAB CC[C@@H](C)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 9283435 RGCSSWCXTFUDCH-MRXNPFEDSA-N 477.538 4.373 0 40 JIAB O=C1N/C(=C/c2cc(Cl)c(O)c(I)c2)C(=O)N1c1cccc(Cl)c1 9323337 ABJJGERUHFYULE-AWNIVKPZSA-N 475.069 4.401 0 40 JIAB COc1cccc(-c2nnn(-c3nc(CN4CCCCC4)nc4sc5c(c34)CCCC5)n2)c1 9465713 MXCNSERUMYLOFB-UHFFFAOYSA-N 461.595 4.207 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1C 9469504 ROVVHQWZNXIIJU-UHFFFAOYSA-N 485.629 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nnc(-c2ccc(C)cc2)o1 9495944 KYMMCXXITXWIHA-UHFFFAOYSA-N 498.605 4.190 0 40 JIAB COc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)c(OC)c1 9517706 OLOAUXXALKYSRT-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2ccc(N3CCOCC3)cc2)sc2c1CCCC2 9562039 CFIPSWVRKLXLCV-MRXNPFEDSA-N 457.596 4.079 0 40 JIAB CSc1ccccc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 9562792 NGBKQOADNQURBO-UHFFFAOYSA-N 462.574 4.066 0 40 JIAB CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCO3 9604036 MPIQJYVWHCZVIJ-UHFFFAOYSA-N 454.371 4.057 0 40 JIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(C(=O)c2ccco2)CC1 9715175 JRCOGHBLZQZSSK-UHFFFAOYSA-N 472.570 4.413 0 40 JIAB O=C(Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cs1)NCc1ccccc1 9777609 BKGURQKCEBNLRX-UHFFFAOYSA-N 469.632 4.234 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)cc1 9856925 RYXHAALIKZBPMD-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1)n1nnc2sc(-c3ccccc3)cc2c1=O 9971156 XWFFWFDRZLKOGL-GFCCVEGCSA-N 455.337 4.482 0 40 JIAB COc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc23)N2CCCC2)cc1Cl 10334092 KRAVYQKPJNFPJZ-JOCHJYFZSA-N 451.954 4.394 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)o2)c1 10337527 OGPYEEBNYLBTFO-UHFFFAOYSA-N 474.970 4.046 0 40 JIAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccc1Sc1ccc(Cl)cc1 11342669 NGWPDKMSPBGWTN-UHFFFAOYSA-N 458.948 4.274 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(Cn4cncn4)cc3)ccc2C)cc1 11644521 NQJDDVLUJXJBCS-UHFFFAOYSA-N 491.573 4.087 0 40 JIAB CCOc1cc(C(=O)NCCc2cc3c(C)ccc(C)c3[nH]c2=O)cc(OCC)c1OCC 11726466 LWSTWVQCZSVFRF-UHFFFAOYSA-N 452.551 4.314 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1csc2nc(-c3ccc(F)cc3)cn12 11902191 LZFVBCBEUCHXAW-UHFFFAOYSA-N 494.533 4.045 0 40 JIAB COc1ccc(OC)c([C@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1 12361761 GRDPRRAZRSNYFH-NRFANRHFSA-N 466.481 4.318 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@H]1c1cc(OC)c(OC)c(OC)c1 12552188 JSIASWMIQYQKGD-NRFANRHFSA-N 456.564 4.212 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)/C=C/c2ccc(O)c(OC)c2)sc2c1CC[C@H](C)C2 12655761 RTIVJWXLCYDCSI-QBKVNLCDSA-N 487.574 4.347 0 40 JIAB CCOC(=O)[C@H](C(=O)NCCc1c[nH]c2ccccc12)c1ncc(C(F)(F)F)cc1Cl 12859074 VHKFQMZZPLPJST-KRWDZBQOSA-N 453.848 4.241 0 40 JIAB CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879375 CIDBBEOMGJZMEM-PBBNMVCDSA-N 499.567 4.400 0 40 JIAB biogenic CCN(CC(=O)Nc1c(F)cccc1F)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C 12923480 ACKQWDPHTDKHHJ-OUKQBFOZSA-N 456.468 4.407 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccccc1I 12926999 IQLONAXKOLXWNE-UHFFFAOYSA-N 498.386 4.037 0 40 JIAB Cc1ccc([C@@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1 13031512 JCISYBHSKAGGGB-SANMLTNESA-N 473.577 4.265 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13032438 DSQDJYPCXRVJKB-RUZDIDTESA-N 473.577 4.142 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(Cl)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13096316 XVQURMVNOUQZNB-UHFFFAOYSA-N 475.014 4.456 0 40 JIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)COc4ccc(Cl)cc4)s3)CC2=O)cc1 13944435 HFNHRIZJOSQLPI-OAHLLOKOSA-N 456.955 4.292 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N[C@@H](c2ccc(C)cc2)c2cccs2)cc1 14112973 DGGCSOGGMZNEJH-NRFANRHFSA-N 451.577 4.039 0 40 JIAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 14228809 NMMXOWRDGBJMJO-LJQANCHMSA-N 475.932 4.228 0 40 JIAB O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1nnc(SCc2ccccc2)s1 14608558 PBSXNOBMVFSVTK-UHFFFAOYSA-N 455.586 4.396 0 40 JIAB C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(OC)cc1 14802844 GUAMPQHBIOFMLN-SANMLTNESA-N 495.535 4.043 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1nc(-c2ccc(Br)o2)ns1 15859945 VHPDTSZNNVEYHN-UHFFFAOYSA-N 459.119 4.341 0 40 JIAB COc1ccc(CN2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)c(OC)c1OC 15890208 YDMRCHRPYLUWKM-XMMPIXPASA-N 466.622 4.406 0 40 JIAB COc1ccc(-c2cc3c(=O)[nH]nc(SCc4cccc(Br)c4)n3n2)cc1OC 16844002 XGWDCHLOBMCMKL-UHFFFAOYSA-N 473.352 4.157 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)cc1 16903208 FAAAWRJWDHKUJN-TZIWHRDSSA-N 457.530 4.005 0 40 JIAB Cc1ccc(-c2ccc(OCCNS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)nn2)cc1 17051737 BCBRVHYPJOADEN-UHFFFAOYSA-N 471.888 4.482 0 40 JIAB O=C(NCc1ccccc1Cl)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17177683 PKQNNBNNCJTVSM-IBGZPJMESA-N 497.425 4.003 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccncc2)n1CCC 19317985 XPPAKXWBBNSZQC-UHFFFAOYSA-N 483.623 4.393 0 40 JIAB O=C1C[C@H](c2ccc(Cl)cc2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899858 LVJDULOZDJJDPQ-LJQANCHMSA-N 476.964 4.094 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(C)ccc1C 20006908 XAOFMKBMSJZQDI-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccccc2)cc1 20015564 ATRUAVFAALJXNP-AREMUKBSSA-N 478.614 4.470 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)cc1 20037658 CWTWWIOCZKRPPF-FQEVSTJZSA-N 469.003 4.171 0 40 JIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(I)c2)cc1 20046170 MEDTWTDGGNDPQS-GOSISDBHSA-N 489.375 4.374 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 20452723 VWPRKCZFVURUIG-VWLOTQADSA-N 452.576 4.066 0 40 JIAB CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccc(OC)cc3)[C@@H](C)[C@@H]2[C@H]1O 20466205 QHHRVSPIYNPWCT-XPLLTLKCSA-N 458.643 4.121 0 40 JIAB biogenic,in-vitro O=C(COc1ccc(F)cc1F)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1 21267658 FUOHMGYNWOIUDS-UHFFFAOYSA-N 476.545 4.229 0 40 JIAB CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(-c2noc(C(C)(C)C)n2)c1 21792600 GQZFJGPXBUNSPQ-UHFFFAOYSA-N 459.568 4.262 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2OC)cc1Cl 22269604 HJBFFJUXHULAGO-OAQYLSRUSA-N 488.993 4.276 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 22531409 VSZHXDPBPWUYOM-UHFFFAOYSA-N 451.276 4.267 0 40 JIAB COC(=O)C1CCN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851847 POUBWSOTQANVFS-KRWDZBQOSA-N 472.954 4.384 0 40 JIAB CN(CC(=O)NC(C)(C)C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C 27480411 BYUVSGGIIHSELB-MRXNPFEDSA-N 491.727 4.160 0 40 JIAB COc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(NC(=O)c4ccccc4)cc23)CC1 32094444 KNNOOSHJMQUDIV-SANMLTNESA-N 484.556 4.377 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 32107027 FONKBNFALXHUDI-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB O=S(=O)(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1ccc(Br)cc1 32610649 FDQUNPHFVRVUGK-UHFFFAOYSA-N 460.712 4.275 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(Cc3csc(COc4ccc(F)cc4)n3)CC2)cc1 32806053 RJFPNLUJLGJZCN-UHFFFAOYSA-N 475.611 4.066 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl)c1ccc(S(C)(=O)=O)cc1 32932258 WEVCEPCFRQAHMD-PXAZEXFGSA-N 475.920 4.004 0 40 JIAB Cc1ccc(CNC(=O)C2CCN(c3nc4ccsc4c(=O)n3Cc3ccc(F)cc3)CC2)cc1 33302385 MQKKGGSSQMIOCV-UHFFFAOYSA-N 490.604 4.487 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)cc1 33567365 CPMPYOQBRBTVPK-UHFFFAOYSA-N 474.966 4.235 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33613412 UWSJZCQRCMTFML-NRFANRHFSA-N 485.585 4.304 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)cc4)c(=O)c4sccc43)n2)cc1OC 48986466 CJVLBLBPPZQKMJ-UHFFFAOYSA-N 490.541 4.028 0 40 JIAB Cc1ccc(C)c(-c2cc3c(=O)n(Cc4nc(-c5ccc(Br)cc5)no4)ncn3n2)c1 49004350 OVCWULZDSCGDAI-UHFFFAOYSA-N 477.322 4.036 0 40 JIAB CCCN(CC(=O)Nc1sc(C)c(CC)c1C(=O)OCC)Cc1nnc(-c2ccco2)o1 58011003 PBJYFSPHJUCEOK-UHFFFAOYSA-N 460.556 4.289 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3c(C)cccc3C)c2C)c(Br)c1 67323637 OIDBRLQPAGXFPX-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB COc1ccc(NC(=O)CNC(=O)Cc2cccc3ccccc23)cc1OCc1ccncc1 69946268 JHRWWAUNUXGUHX-UHFFFAOYSA-N 455.514 4.120 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)sc(C)c1C 100766252 JUJAPQYUNVFBIH-ACRUOGEOSA-N 462.527 4.203 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nn32)cc1 101008326 DKHWYTWYSWXJAQ-VWPQPMDRSA-N 487.947 4.452 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3)nc(=O)c(Cc3ccccc3)c2O)cc1 102644536 CUEKKRKDMSUYLS-UHFFFAOYSA-N 473.554 4.268 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CN1CCN([C@H](C)c3nc4ccccc4s3)CC1)C2=O 103499410 DRTMKADQNKGQSZ-QJMRKGMQSA-N 469.655 4.069 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)cc1 107897839 HGNQXYFJPMFRJB-QGZVFWFLSA-N 488.993 4.083 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1OC 216327925 IJDADKFKQCOFIK-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB C[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222803347 OKUQXGFZAXHZFS-LPHOPBHVSA-N 465.377 4.085 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223030766 NJIHEVIGGZEIDQ-PMACEKPBSA-N 457.939 4.312 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 223111109 UKEBFOMCNMKRIK-QZTJIDSGSA-N 461.537 4.271 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223113218 VMYDJFLOWJHZRT-IBGZPJMESA-N 457.574 4.175 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325237 JEBKTLCZXAPBTP-JJEOQYAHSA-N 463.559 4.500 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C 223468130 YRPYJIFSCSJLPR-MBSDFSHPSA-N 458.624 4.314 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)S(C)(=O)=O)s1 223866943 IUSVKFIITCGLDN-UHFFFAOYSA-N 492.692 4.133 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c2ccccc2O1 224119712 SPFITPKLSPUCNU-JOCHJYFZSA-N 456.608 4.425 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 224122657 LFBFLBXQBJITKN-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225005752 DENUJFQZIVBENJ-SJORKVTESA-N 494.373 4.002 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)ccc2C)c1 225036292 DGJTXAPOVDRTDV-UHFFFAOYSA-N 467.572 4.270 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1 225205944 KSRGBKVGXBTUKN-LOSJGSFVSA-N 484.585 4.029 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)cc1 225581302 YXZAECCBCLEUGF-UHFFFAOYSA-N 482.021 4.360 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc21 225730411 BBUQMKAJNKNWCJ-UHFFFAOYSA-N 473.620 4.290 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 225849116 LCNXCABQNYGDJC-SFHVURJKSA-N 450.560 4.107 0 40 JIAB FC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCC2(c3ccccc3)CCCC2)n1 225972356 YHRIQGDEWRXVMB-UHFFFAOYSA-N 465.545 4.130 0 40 JIAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014819 TVDXRNIBDSMEBY-LJQANCHMSA-N 496.681 4.207 0 40 JIAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)c3ccccc3OCc3nonc3C)n2)c1 257318467 VOBGGHCZEVJZRB-HSZRJFAPSA-N 471.517 4.400 0 40 JIAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCCN(Cc4ccc(C(C)(C)C)cc4OCC(=O)O)[C@H]23)cc1 257337795 YUKRHTAGLHWSIQ-INNMJMHTSA-N 494.632 4.435 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 260842847 XWEYJZAPMYAQNW-LJQANCHMSA-N 480.586 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c(Cl)c3)C2)cc1 260888575 BOINXVZZDYDKLT-AWEZNQCLSA-N 471.804 4.450 0 40 JIAB COc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(OC)cc3)cc3cc(Cl)ccc32)cc1 408579812 PEWJYVDXJPTGHZ-UHFFFAOYSA-N 492.919 4.273 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2SC)C1 408586338 BFBJYYJUDVJXNK-CQSZACIVSA-N 455.001 4.110 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)c1 408593266 PVPRMMBNSWTPMH-IBGZPJMESA-N 468.575 4.012 0 40 JIAB CC(C)CNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408594412 RMRDXLYBTDMXOU-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB COc1ccc(N(CC(=O)N2CCCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408595723 STZKQFCJIGVVMO-UHFFFAOYSA-N 481.014 4.264 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 408616053 VFLNVNVYVDADPZ-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CCCCCCC3)C2)cc1Cl 408618326 FJUMMMDFHGSUIF-KRWDZBQOSA-N 457.036 4.369 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408647818 XOOKFSFFZUMGMD-GDIGMMSISA-N 499.350 4.408 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408653703 AJZMVNSBENRRCC-UHFFFAOYSA-N 494.466 4.419 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1cccc(C(F)(F)F)c1 408659346 SDAWDXNEWOMKPL-INIZCTEOSA-N 456.420 4.393 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1 408667450 QVEFQMHPVKZNJR-UHFFFAOYSA-N 477.355 4.447 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(F)cc1 408779620 ZNCMKPNLVXKFSR-JYWRCUDFSA-N 491.371 4.244 0 40 JIAB CCOc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)c(C(=O)OC)c2)C1=O 409161171 YYVTZTUJSBHYJU-VCHYOVAHSA-N 474.922 4.200 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 409162795 HYAYWJQKLWGHTF-LKEIMFIWSA-N 484.530 4.276 0 40 JIAB OC[C@H]1[C@H](O)C[C@@H](NCC2CCCCC2)[C@@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382674 YOTAAWFLTAJULQ-SSGKUCQKSA-N 463.544 4.233 0 40 JIAB biogenic,in-vitro COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCc1cn(CC(C)C)c3ccccc13)C=C2 604405400 SAALAGNDHCGMNM-UHFFFAOYSA-N 475.589 4.029 0 40 JIAB biogenic CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3cccc(Cl)c3)CCO2)C1=O 643555606 CDWPTZYVRZEQJD-HHHXNRCGSA-N 485.024 4.134 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCCN(C(C)=O)c3ccccc3CN(CC3CC3)CC2)cc1 643565251 GLOBQZCSFCXKKH-UHFFFAOYSA-N 483.678 4.299 0 40 JIAB CCN1CCCCCCN(C(=O)c2ncccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582307 RIOZHJZQJQDSSB-GGAORHGYSA-N 450.583 4.345 0 40 JIAB CCN1CCCCCCCN(C(=O)c2cn(C)nn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582598 OXUWFLQVPFWNRW-VWNXMTODSA-N 467.614 4.074 0 40 JIAB O=C(CN1CCC[C@]12CCCCc1ccccc1OCCNC2=O)Nc1cccc2c1CCCC2 2037884809 HUAITAQREXHYNU-LJAQVGFWSA-N 475.633 4.260 0 40 JIAB COC(=O)[C@@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1282655 HDKTYOCJSWKBSP-RHSMWYFYSA-N 498.630 4.154 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)CCc5ccccc5)CC4)[nH]c32)cc1 1324720 JGIKDEKIJIVLNF-UHFFFAOYSA-N 498.631 4.199 0 40 JIAB COc1ccc(CCN(Cc2nc3ccccc3c(=O)[nH]2)C(=O)c2cccc(Cl)c2)cc1OC 1359052 NSBKSAGLWCXBIC-UHFFFAOYSA-N 477.948 4.479 0 40 JIAB CCCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2102979 USVPEPLCTZZKRY-NRFANRHFSA-N 451.519 4.139 0 40 JIAB biogenic O=C(NC(=S)Nc1ccc(I)cc1)c1ccc(Br)cc1 3096210 RNVLZZPPGWRVKE-UHFFFAOYSA-N 461.122 4.181 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1 3228673 JRBLCHFXFHLKJX-UHFFFAOYSA-N 487.537 4.248 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1N 3316503 KXMKARJCZCDNIB-UHFFFAOYSA-N 493.976 4.283 0 40 JIAB CCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccnc1 3428302 PQCVYSMAWGCYDF-UHFFFAOYSA-N 490.589 4.165 0 40 JIAB O=C(O)c1cc(I)c(OCc2ccccc2)c(I)c1 4990867 DZTYFSSXRSWATG-UHFFFAOYSA-N 480.039 4.173 0 40 JIAB Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCO)nc3c2c2c1COC(C)(C)C2 8684781 UCPBPAMCTOWQPS-UHFFFAOYSA-N 470.982 4.213 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O 8777418 JYDGBPQXCBXOME-LJQANCHMSA-N 459.550 4.062 0 40 JIAB COC(=O)c1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1 8829124 AKAHVJKOOIJHRE-QHCPKHFHSA-N 454.592 4.258 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)n3C)[C@H](c3ccco3)C2)cc1 8861294 JEFPVGUNVDXCSP-FQEVSTJZSA-N 458.547 4.249 0 40 JIAB CCCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@@]3(C)C2=O)cc1 8918344 LLLSZBJHHORVFD-MHZLTWQESA-N 474.561 4.337 0 40 JIAB biogenic C[C@@H]1CCc2[nH]c3ccc(C(=O)OCc4cc(=O)n5cc(Br)ccc5n4)cc3c2C1 8981806 LLIOAXNVVWRMEC-CYBMUJFWSA-N 466.335 4.420 0 40 JIAB COC[C@H](C)n1c(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)nc2ccccc2c1=O 8987726 XGAOFSIWNYPAGJ-ZDUSSCGKSA-N 483.985 4.060 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1ccc(F)cc1 9097326 JQEUOADQUZBENA-UHFFFAOYSA-N 489.956 4.369 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)C1=O 9119596 UZFOPRNRFYPQLJ-AREMUKBSSA-N 457.486 4.390 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(OC)c(OC)c3)cc2)cc1 9126098 YIWWQPXBERQGJQ-UHFFFAOYSA-N 463.534 4.035 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N[C@H](C)c3cc4ccccc4o3)nnc2N2CCOCC2)c1 9208329 ROSCHIUGSLHTTO-GOSISDBHSA-N 477.590 4.128 0 40 JIAB CCOc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)ccc1OCC(C)C 9252545 XAGCECZTMMOTAG-RPWUZVMVSA-N 476.577 4.045 0 40 JIAB O=C(OCc1nc(-c2ccc(Cl)cc2)no1)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 9464293 AHCHAXIKPMYUOL-HTAPYJJXSA-N 455.923 4.024 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)NC(=O)NCc2ccco2)nc2ccccc2c1=O 9467029 OKGOMEWEGSMPQT-UHFFFAOYSA-N 482.949 4.059 0 40 JIAB C[C@H]1Sc2ccc(C(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc2NC1=O 9508774 KVINVNMDNNAWCK-OAHLLOKOSA-N 467.572 4.197 0 40 JIAB O=C(Nc1nc2c(s1)CCC2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9575466 VLGPZIRTKJGIBP-UHFFFAOYSA-N 459.980 4.289 0 40 JIAB COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 9613167 APQSLWVUTWNODL-UHFFFAOYSA-N 496.585 4.127 0 40 JIAB COCCn1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2sc3c(c2c1=O)CCCC3 9664144 POSKJRJLEJMYPX-ZMSDIMECSA-N 463.669 4.016 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C3CCCCC3)[C@@H](c3ccco3)C2)cc1 9666278 PAQQIUILBOLTDU-HXUWFJFHSA-N 466.567 4.250 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)c2C)cc1 9670432 XXBRCTPYSPKULM-UHFFFAOYSA-N 497.613 4.255 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CCCOC(C)C)c1 9752107 QZLNYQUNETXAPY-UHFFFAOYSA-N 495.601 4.375 0 40 JIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)C1=O 9869343 IGHJCVQYYJRVLH-NDEPHWFRSA-N 487.556 4.230 0 40 JIAB CCOc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1S(=O)(=O)N(CC)CC 9957427 NSWNNZKNAVQBOQ-UHFFFAOYSA-N 461.609 4.297 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)NC(=O)CCSc1ccccc1 10021944 DHOPVKALGOAJRI-UHFFFAOYSA-N 485.993 4.184 0 40 JIAB CN1CCN(c2ccc(-c3ccc(NC(=O)COc4ccc5ccccc5c4)cc3)nn2)CC1 10186651 LYFATHHMDDQDRR-UHFFFAOYSA-N 453.546 4.066 0 40 JIAB CCOC(=O)c1c(NC(=O)COc2ccccc2Br)sc(C(=O)N(CC)CC)c1C 10238615 XAHKPVWUKSTCAX-UHFFFAOYSA-N 497.411 4.495 0 40 JIAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(Cl)ccc21 11852314 QFWNMSFLHFOZMN-WJTDDFOZSA-N 484.002 4.386 0 40 JIAB O=C(c1ccc(-n2ccnc2)nc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 12549991 OPRYLFVSLZKQBL-UHFFFAOYSA-N 459.500 4.093 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(C(F)(F)F)nn32)cc1OC 12600238 OFNRIZBDIGFAEU-GOSISDBHSA-N 459.428 4.242 0 40 JIAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1C 12627721 KZWBLFPTXQQBKQ-HSZRJFAPSA-N 495.670 4.426 0 40 JIAB O=C(CCNS(=O)(=O)c1ccccc1Cl)NCc1cn(-c2ccccc2)nc1-c1ccccc1 12741391 DUSNKACXGBCIKZ-UHFFFAOYSA-N 495.004 4.178 0 40 JIAB CCc1ccc(-c2csc(NC(=O)COC(=O)c3cccc(CN4C(=O)CSC4=O)c3)n2)cc1 12765880 PRJQCVSESCOAPT-UHFFFAOYSA-N 495.582 4.363 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC 12794375 FMZWHPTZOLRDFN-QGZVFWFLSA-N 478.586 4.289 0 40 JIAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12819236 KHDURFAARHNCBN-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB COC(=O)c1ccc(NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc1 12903011 YMOUPTICHKJLOT-UHFFFAOYSA-N 465.502 4.181 0 40 JIAB biogenic CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)c1 13031423 UAPMYOJZHHLXKM-AREMUKBSSA-N 487.560 4.164 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)CC2)cc1 13041801 NJBOYBFJPARWPA-UHFFFAOYSA-N 493.633 4.019 0 40 JIAB Cc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)NCc1ccco1 13055914 DVHWLEUDPOVXAI-QGZVFWFLSA-N 452.532 4.181 0 40 JIAB O=C(c1cccs1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1 13126493 XFCCGQSJGSGZBY-UHFFFAOYSA-N 456.571 4.258 0 40 JIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCN(c2ncccn2)CC1 13163784 YXXLDUJKZDQUJN-UHFFFAOYSA-N 457.559 4.240 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506178 DMCDSQAZKKYPTE-DEOSSOPVSA-N 461.587 4.311 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1F 13507650 GRRAXYLHUASLSH-XMMPIXPASA-N 481.524 4.273 0 40 JIAB Cc1sc2ncn(CCC(=O)Nc3ccc4nc(N5CCCC5)sc4c3)c(=O)c2c1C 14196554 FLUKLPXOIGYXSS-UHFFFAOYSA-N 453.593 4.314 0 40 JIAB COc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1 14269418 WYTDNXMHIRXREP-UHFFFAOYSA-N 461.499 4.401 0 40 JIAB CCCCc1c(-c2ccccc2)n(-c2ccc(OCC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15081573 KINMTDFTSAWQCP-UHFFFAOYSA-N 471.561 4.084 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3nc(-c4ccsc4)no3)n2)s1 15612395 HAOVXRWPNQUAQC-UHFFFAOYSA-N 459.578 4.191 0 40 JIAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(OC)c(OC)c4)nccn3n2)cc1 16954690 KFSVSPGNGOKXHN-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19820748 RQTLTUHAWYQCGY-FTJBHMTQSA-N 499.567 4.412 0 40 JIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)C1 19933121 MHVZDHHLLSRCRY-IBGZPJMESA-N 464.591 4.367 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 19933455 FWHOWIJLJKPNPJ-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)C2CCCCC2)cc1OC 20011368 LATVVJGKTKHULG-HSZRJFAPSA-N 486.634 4.221 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 20012121 FOLHVTCUXDPXRN-LJQANCHMSA-N 470.566 4.211 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)Cc2ccccc2)cc1 20015556 ZQMXWTYRGRJUKK-FQEVSTJZSA-N 482.602 4.162 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(F)ccc3F)C2)cc1Cl 20017513 DWULOKMPBQGDTQ-ZDUSSCGKSA-N 458.914 4.056 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 20046517 SFMJAJSCERROSC-IBGZPJMESA-N 468.575 4.167 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 20490709 QZDXCQVCJYPLGR-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB COc1ccc(CN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)c(OC)c1 21134182 YEODYMHRRGIUAB-UHFFFAOYSA-N 497.187 4.097 0 40 JIAB c1csc(-c2csc3nc(CN4CCOCC4)nc(NCc4ccc(-n5cccn5)nc4)c23)c1 22227444 SJMLVXFOHUFYAC-UHFFFAOYSA-N 489.630 4.445 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2cc(C)ccc2C(C)C)c(NC(=O)CCNC(C)=O)c1 22368960 DVOZECDJLJRVPJ-UHFFFAOYSA-N 489.638 4.406 0 40 JIAB Cc1ccc(Cn2cc(-n3c(S)nnc3-c3cc(C4CC4)nc4c3c(C)nn4C)cn2)cc1 22563137 AIWXMUHVARHMHP-UHFFFAOYSA-N 456.579 4.244 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 22765261 PWSNOKCPGGLIFM-SNVBAGLBSA-N 487.891 4.205 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ccc(OC)cc3)cc2)cc1 22869115 KYSOLZZWPRKMAH-UHFFFAOYSA-N 458.561 4.235 0 40 JIAB O=C1C[C@H](N2CCN(Cc3ccc(Cl)cc3Cl)CC2)C(=O)N1c1ccc(F)c(Cl)c1 23286595 MOSPZVNHMMHKOM-IBGZPJMESA-N 470.759 4.236 0 40 JIAB COc1cccc(NC(=O)c2ccccc2NC(=O)CCn2cnc3sc(C)c(C)c3c2=O)c1 23447572 ZIKSMWXECLAIGO-UHFFFAOYSA-N 476.558 4.365 0 40 JIAB CCCN(c1ccc2sc(C(=O)N3CCN(C)CC3)cc2c1)S(=O)(=O)c1ccc(C)cc1 28209344 PXIRTAZTGKJWHS-UHFFFAOYSA-N 471.648 4.203 0 40 JIAB Cc1nc(SCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)n(C[C@H]2CCCO2)c1C 29619287 FUJJQSFVJFPUCA-LJQANCHMSA-N 460.003 4.308 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1CCC[C@@H](C(F)(F)F)C1)CC2 29692209 XTOBYEYMSXNORT-DVECYGJZSA-N 462.512 4.452 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2 32125342 DXKSBRIUAMNPKC-UHFFFAOYSA-N 452.399 4.005 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Br 32125358 HXOFGKGRYNYEQM-UHFFFAOYSA-N 460.372 4.015 0 40 JIAB CCOc1cc(/C=C/C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc(Cl)c1OC 32926459 LJRRAIDDWRLAQL-CMDGGOBGSA-N 460.933 4.321 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)Nc1ccccc1NC(=O)NC(C)C 32935185 LREPZDRDMFHNED-UHFFFAOYSA-N 486.528 4.274 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)C[C@H](NC(C)=O)c1ccccc1Cl 32937469 WNNBPEAAMFBXGI-IBGZPJMESA-N 460.958 4.395 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1 33026309 DLSPKSKCRRBRQT-UHFFFAOYSA-N 467.572 4.105 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4cccc(F)c4)cn23)c1 33284390 QVEZKWGBSSBYCR-UHFFFAOYSA-N 493.520 4.028 0 40 JIAB COc1ccccc1CNC(=O)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccccc2)CC1 33302412 ZRXIPQYBYHXNGI-UHFFFAOYSA-N 488.613 4.048 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 33937170 BGZABQAZKQXKGL-JWQCQUIFSA-N 486.620 4.198 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)cc1 41158092 PCPYJZCCHHHRLX-SFHVURJKSA-N 466.559 4.243 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C)cc2)c(OC)c1 44841562 PPXIUKIXNPAKSP-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)c(C)c1 44885921 YLVVCDCGMJJXAA-UHFFFAOYSA-N 479.602 4.189 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1OC 44903414 FSMYVZGLCJBQHR-UHFFFAOYSA-N 474.966 4.396 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccncc3)c2=O)=N1 58872240 DIFMBWRPULXMTI-FOOJEKODSA-N 475.614 4.097 0 40 JIAB CC(C)n1c(=S)n(CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2ccccc21 89894011 LSSUDUGKPJFKAL-SFQUDFHCSA-N 456.637 4.329 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2S(C)(=O)=O)c1 95945118 QXZGSHJRLWCMJH-JOCHJYFZSA-N 462.531 4.252 0 40 JIAB O=C1[C@H]2[C@@H](Sc3[nH]c(=O)sc3C23CCCCC3)C(=O)N1c1ccc(Br)cc1 100972409 ZEKDHHIEDOPPFU-CHWSQXEVSA-N 465.394 4.065 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC(C)(C)C)c1ccc(Cl)c(Cl)c1 107886731 VJWWYUYRXRHPCG-UHFFFAOYSA-N 459.395 4.420 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc12 222598738 CVPWKLDDDRIAEZ-UHFFFAOYSA-N 474.966 4.335 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223277883 HSNRGKAHXCGTAV-LEWJYISDSA-N 459.541 4.425 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](Cc2ccccc2)C(=O)NCCCO)cc1 223284706 ZWJPHZKLLGSZOO-AREMUKBSSA-N 495.019 4.030 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223361160 KFWUAPYTNKRMRQ-VWLOTQADSA-N 450.966 4.415 0 40 JIAB OCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 223595646 PYXWRTMWKSPZHJ-RTBURBONSA-N 462.344 4.208 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 224024149 RKXBEKSMTFYYTP-HNNXBMFYSA-N 463.625 4.332 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224102047 GZLNVXPYCVGVPD-LJQANCHMSA-N 473.422 4.350 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3cc(C)ccc32)cc1 224345891 SRLYQGRIDMMCPI-VWLOTQADSA-N 478.614 4.397 0 40 JIAB CC(C)(C)c1ccc(/C=C/C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224354617 WCZICTMUMNHXED-CXUHLZMHSA-N 470.635 4.367 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224431576 BQHLJDWRDKONCH-MRXNPFEDSA-N 456.659 4.086 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)c1 224828429 KPFQOZUAIFONJJ-ZEQRLZLVSA-N 457.559 4.462 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c1C 225032773 ZQDVCQJEYVVCRW-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1NS(=O)(=O)c1ccccc1 225309599 YISXENOPJXTZRN-UHFFFAOYSA-N 464.587 4.274 0 40 JIAB O=c1c(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2nc(-c3ccccc3Br)nn12 254746086 VNHVTIYSZJDWQV-UHFFFAOYSA-N 495.314 4.296 0 40 JIAB O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3cccc(Oc4ncccn4)c3)[C@@H]2C1 257211642 BZROTXYBNMEGTD-UKILVPOCSA-N 470.573 4.355 0 40 JIAB O=C1CCCN1CCOc1ccc(C(=O)N2[C@@H](Cc3ccccc3)C[C@H]3NCCCCC[C@@H]32)cc1 257217483 CZDYOELDLRRPHZ-OIKPOIBNSA-N 475.633 4.046 0 40 JIAB Cc1cc2cc(OCC(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)ccc2n1C 257244598 IMAGDKGUYGRAMB-AHKZPQOWSA-N 468.569 4.462 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 260947613 WORNUSQIASYKBM-HSZRJFAPSA-N 476.639 4.123 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NC(c3ccccc3)c3ccccc3)cc2)CC1 408601176 AHGKSCMZABHXSS-UHFFFAOYSA-N 478.614 4.392 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408622279 NBIVGLDSXHYSFA-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Cl)C2)cc1Cl 408625614 TUHBTLOSXSYLGE-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1C 408649267 KXOSYCBCLMXEBE-OYRHEFFESA-N 452.938 4.372 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408658554 LEJZKIHFXDCAHG-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408663902 PMGVEYQHCIDRPP-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1 408682319 XEGGWNSJNDVUMG-UHFFFAOYSA-N 458.527 4.467 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Cl)c1OCc1ccc(I)cc1 409049809 XOUUDTGOIYNHAQ-OVCLIPMQSA-N 498.704 4.103 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409137429 XFHYOCPAHLBUJW-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3C)n2CC)cc1 409330619 LCIHUCDEMYXTSD-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB CCn1cnc2cc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)ccc21 643554686 NPPNSBWMQILRQL-UHFFFAOYSA-N 475.637 4.413 0 40 JIAB CC(C)NC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2 643580938 ZAVBJLPYJPCOLL-UHFFFAOYSA-N 459.590 4.222 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 891855 CJBVWVLKMXYBRG-UHFFFAOYSA-N 450.516 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2cccc(C)c2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 918480 VWMOHARECAIFQQ-UHFFFAOYSA-N 492.597 4.287 0 40 JIAB COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2cc1OC 923246 YEEPRAZXJHUEML-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB COc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(OC)cc3)c3c2sc2c3CCC2)cc1 924576 IVASJFSGYSRHQB-UHFFFAOYSA-N 460.555 4.321 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1C 1339497 IDLKAQDGIDQCNR-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1cc(OC)c2c([C@@H]3NC(N)=Nc4nc5ccccc5n43)cn(Cc3ccccc3)c2c1 1430151 FYCQSEXPBMMTDQ-XMMPIXPASA-N 452.518 4.153 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n1Cc1ccccc1)N(C)C 2657572 LARHGQZBOYADQN-KRWDZBQOSA-N 463.529 4.487 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCO3)c1 3353902 LLDPXBCSWLCJHY-UHFFFAOYSA-N 450.944 4.274 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C)sc2c1CC[C@H](C)C2 3379115 PIHXPTVQRKIIQT-KBPBESRZSA-N 485.635 4.359 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 3430550 JLRMHZKNTQFNGC-IBGZPJMESA-N 461.703 4.120 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)cc1 4164831 LPXLYOIGSDLHDC-QUCCMNQESA-N 460.456 4.491 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)n1 6089393 CDXDXCALCJNDQW-UHFFFAOYSA-N 469.592 4.101 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)C[C@H]1COc2ccccc2O1 8729148 UCKWUXHUBJWOSL-FQEVSTJZSA-N 455.514 4.460 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN(C)Cc1ccc2ccccc2c1 8754801 LZTPKNXBNIIBQK-UHFFFAOYSA-N 454.368 4.097 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(N(C)Cc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 8789161 MJAHYIBWSVPYEK-QHCPKHFHSA-N 488.584 4.499 0 40 JIAB biogenic Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nn12 8831536 PDXIFGVPELYXDA-JXMROGBWSA-N 454.968 4.341 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1 8832645 UONZXZSAEIKDNC-UHFFFAOYSA-N 452.780 4.424 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3Cl)cs2)c1 8850008 VPSCYFKOOPSWND-UHFFFAOYSA-N 489.022 4.345 0 40 JIAB CSCC[C@@H](NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 9125846 NKVRQMNXKIRORJ-JOCHJYFZSA-N 469.570 4.486 0 40 JIAB CCOC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(C)ccc1C)CCCC3 9284560 XXHKLFONIYTJKS-UHFFFAOYSA-N 471.604 4.308 0 40 JIAB COc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 9312579 NQIYLAHGIFQVJJ-UHFFFAOYSA-N 474.513 4.410 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nc1nnc(SCC(=O)N2CCCCCC2)s1 9391047 BOSQSNOTLCNWPF-UHFFFAOYSA-N 456.593 4.204 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1)C(=O)NC1CC1 9418747 GAXDHBKGAVEIAG-VOFHVUKISA-N 483.584 4.193 0 40 JIAB Nc1ncnc2sc3c(c12)CCN(C(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)C3 9468760 HCSWRKVANNXGKQ-LJQANCHMSA-N 492.004 4.373 0 40 JIAB CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)cc2)nn1 9650580 GRZAIIIAEIEMCH-UHFFFAOYSA-N 491.900 4.020 0 40 JIAB Cc1nn([C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9721398 NTXWHGIDCGSKCE-WMZHIEFXSA-N 478.618 4.006 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c2sc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc12 9767367 KIZYLVPWMAQAMK-GFCCVEGCSA-N 472.419 4.020 0 40 JIAB Cc1c(C(=O)O[C@H](C)c2nnc(-c3cccc(Cl)c3)o2)sc2nc3n(c(=O)c12)CCC3 9779092 WRZDFTXJGGMDOE-LLVKDONJSA-N 456.911 4.334 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3cccc(OC)c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358382 UADYCPQZPKVKCW-JOCHJYFZSA-N 464.547 4.349 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 11393930 PWKBEKBLBJTBBH-GHTZIAJQSA-N 490.695 4.221 0 40 JIAB Cc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2)cc1 11917002 IBYGEHBHQDHACL-UHFFFAOYSA-N 476.558 4.241 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)cnc2SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c(C)c1 12544382 WYJLFAVZKXECQO-JOCHJYFZSA-N 495.670 4.426 0 40 JIAB CCCN(Cn1nc(Nc2cccc(Br)c2)sc1=S)[C@@H]1CCS(=O)(=O)C1 12545226 OLQGCGYXEZIVJM-CQSZACIVSA-N 477.475 4.037 0 40 JIAB C[C@@H](OC(=O)CSc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc(F)c(F)c1F 12622624 KQQNDFJICAKPDC-SNVBAGLBSA-N 474.530 4.363 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 12630635 PWJUQJZEUFVEKX-QGZVFWFLSA-N 485.943 4.332 0 40 JIAB CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O 12860137 VGPIVLDQXQIIHC-RPLLCQBOSA-N 475.589 4.068 0 40 JIAB biogenic COc1ccc(CCNC(=O)[C@@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12940704 CSPRCUJBZNTYNC-QGZVFWFLSA-N 457.592 4.307 0 40 JIAB O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12993560 RFEZEBULCXSHAY-UHFFFAOYSA-N 464.971 4.354 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(C)cc2)sc2c1CC[C@H](C)C2 13041078 YSWMXOVTOLYOOS-DLBZAZTESA-N 471.623 4.256 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1 13110146 CRGAYEWWYVIEIW-UHFFFAOYSA-N 457.530 4.199 0 40 JIAB COc1ccc(N/C=C2\C(=O)N(c3cc(OC)ccc3OC)C(=O)c3ccccc32)c(OC)c1 13162027 OVQWVTIXWJQECS-HKWRFOASSA-N 460.486 4.361 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)c(-c2ccccn2)n1)c1ccc(N2CCCC2=O)cc1 13566522 VUNXZAQXYDCJSF-UHFFFAOYSA-N 468.542 4.097 0 40 JIAB CC1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)n2CC(=O)N2CCCC2)CC1 14142414 BYGALULCTXIYBZ-UHFFFAOYSA-N 456.637 4.041 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)Nc3cccnc3Cl)c2n1 15280371 PGQUDVHHNNYVJG-UHFFFAOYSA-N 454.697 4.459 0 40 JIAB Cc1csc2nc(COC(=O)c3cccc(NC(=O)c4ccccc4Br)c3)cc(=O)n12 15772067 YQKPXUCWAHEYNJ-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1 16000625 AKUCGDDXZJRWQC-UHFFFAOYSA-N 450.347 4.461 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)c1 16291105 HITYKSMWCFHYOW-UHFFFAOYSA-N 465.369 4.471 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c1 17026576 MQRVONLPFJFJLF-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB COCc1c(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)sc2cccc(F)c12 17335281 SCXORKAWTZYHPH-UHFFFAOYSA-N 450.538 4.452 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19941560 URCJWBBPRRWQBK-SANMLTNESA-N 499.663 4.497 0 40 JIAB Cc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20234800 YXMZHGZZDZAAAX-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 20480933 UEBUJEGPJCWSGT-MRXNPFEDSA-N 494.635 4.006 0 40 JIAB COC(=O)[C@](NC(=O)c1ccccc1C)(Nc1ncc(Cl)cc1C(F)(F)F)C(F)(F)F 20494864 VDGPXFIRLKYAAZ-MRXNPFEDSA-N 469.769 4.336 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 22232135 CNSSLCUTHQTHOC-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1C 22268240 AAHZMNDMNDVGJD-QHCPKHFHSA-N 452.576 4.230 0 40 JIAB Cc1sc2nc(CSc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)[nH]c(=O)c2c1C 22343950 UEIIPXDPPXEFLR-UHFFFAOYSA-N 499.687 4.219 0 40 JIAB C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22919990 HVWBVNAVWDZQQK-IBGZPJMESA-N 490.554 4.046 0 40 JIAB COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)c1sc(NC(=O)c2ccco2)cc1C 23039984 QMRXVHJKACFUKT-UHFFFAOYSA-N 469.563 4.246 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCN(CCc3ccccc3)CC2)C1 24622537 TVUNSIMLMFWRKU-VWLOTQADSA-N 455.602 4.079 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)Nc1cccc(-c2ccn[nH]2)c1 24884041 VIAZORILRAZMBB-UHFFFAOYSA-N 450.495 4.198 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cnn(-c3ccccc3C(F)(F)F)c2C)N2CCOCC2)cc1 29875090 YHULGZOGYZRYML-QHCPKHFHSA-N 488.510 4.011 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(N3CCCC3)nc2)c1 30297826 MVCBSNWTDFEWMZ-UHFFFAOYSA-N 464.591 4.029 0 40 JIAB CC1(C)Cc2c(c(-c3ccccc3)nc3oc4c(=O)n(CC(=O)Nc5nccs5)cnc4c23)CO1 32092663 VOSGHBOUISMPHJ-UHFFFAOYSA-N 487.541 4.151 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccc(C)cc3)C2=O)sc2c1CC[C@@H](C)C2 32720220 NWMMXBSVBQGMMO-AKJBCIBTSA-N 497.617 4.154 0 40 JIAB CCCc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1 32858381 VMNTVUDHIBFDKY-GOSISDBHSA-N 494.661 4.006 0 40 JIAB COc1ccc2cc([C@@H](C)C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)ccc2c1 32859828 BSDZVHZPOYIZKK-ZWKOTPCHSA-N 459.546 4.174 0 40 JIAB C[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 36351149 LNSJAZRZPVZHJP-IZIIKQMZSA-N 476.664 4.112 0 40 JIAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N[C@H](C(=O)N1CCCC1)c1ccccc1 40146344 DBBFHBSHLHSILC-QHCPKHFHSA-N 469.994 4.398 0 40 JIAB CCOC(=O)c1cc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)ccc1Cl 44885861 SIICCBVAQCWVIS-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB CCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 57316684 GEMSQZJPJSQGKM-UHFFFAOYSA-N 475.895 4.132 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](CC(C)C)c2cccc(C(F)(F)F)c2)cc1 62626076 UFNFFLXPAAEFDL-NRFANRHFSA-N 484.540 4.432 0 40 JIAB CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cccc(COC[C@@H]4CCCCO4)c3)CC2)nc1 62633006 QEKPRPNMYKNDDA-DEOSSOPVSA-N 496.608 4.088 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(Cc3ccc(OC)cc3)c(=O)c21 64817234 OUZAUIDXMAOZIQ-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)cc1 67689829 UIZVQSZKQCGNRE-UHFFFAOYSA-N 495.582 4.032 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)C1 68740002 LNERCNRETCDDLC-ZDUSSCGKSA-N 486.288 4.119 0 40 JIAB C[C@H](NC(=O)[C@@H](C)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1)c1ccc(F)cc1 95947056 ZADAPHYQISXYIH-ZWKOTPCHSA-N 470.589 4.472 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)cc2c1 96114828 WIFGCDUMSOQYMP-KRWDZBQOSA-N 497.459 4.162 0 40 JIAB biogenic COc1ccc(-n2nc3c4cc(C(=O)NCc5cccc(Cl)c5)ccc4[nH]cc-3c2=O)cc1 101281796 XXSAEDPKAPLURT-UHFFFAOYSA-N 458.905 4.411 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1 102087379 YMGZLYJZDNKBBY-QTBWBUICSA-N 479.374 4.114 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N)CC2)cc1 215756954 VBFNGVOWWHEYTD-UHFFFAOYSA-N 462.497 4.371 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 223580981 HQSRDQFJNXFUPT-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1 223594518 PVEXETJXIZLJFS-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCC3CCCCC3)Oc3ccc(Cl)cc32)cc1 224513869 DMKNWPBIMWSLJP-QFIPXVFZSA-N 462.999 4.301 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224613669 CXQYKRZFYHGIEZ-DHIUTWEWSA-N 456.527 4.453 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1 224668121 QCEDFBUSWKBFCZ-UHFFFAOYSA-N 463.603 4.403 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224677493 JEZALAFJSVGGAO-QHCPKHFHSA-N 478.058 4.187 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 224692241 ZZCDZYUETUBFGY-UHFFFAOYSA-N 472.994 4.287 0 40 JIAB COc1ccc(C(=O)NCc2ccc(C)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777152 PUWHOHIXJPEJAE-UHFFFAOYSA-N 452.576 4.063 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224878085 DVHAVPMYQNYUGC-INIZCTEOSA-N 450.866 4.422 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)ccc21 225079608 WKAVHRUAZBTYFK-UHFFFAOYSA-N 485.562 4.056 0 40 JIAB CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1 225450711 XVZFIDFFIJFTMA-LLVKDONJSA-N 495.479 4.137 0 40 JIAB S=C(Nc1nc(N2CCCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCC1 226005492 GYQWDGKBBJQHOX-UHFFFAOYSA-N 465.671 4.023 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500632 ZLPYMQPVJBAOFT-NHCUHLMSSA-N 452.603 4.431 0 40 JIAB COc1ccccc1CN(CC(=O)O)C(=O)Cc1ccc2c(c1)C[C@](C)(Cc1ccccc1F)O2 257238964 HNGXWGOCPIWWCH-NDEPHWFRSA-N 477.532 4.427 0 40 JIAB O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1nc(-c2ccc(F)cc2)cs1 257321336 WBEVYDNLCNNGJQ-DHLKQENFSA-N 467.566 4.338 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccccc1C(F)F 408544399 IGPFTMJWULXFRF-UHFFFAOYSA-N 493.967 4.421 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1 408614909 JQBXKIQHEHBJQF-SFHVURJKSA-N 477.948 4.270 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408637777 ABDKIPAXKWLFTG-JOCHJYFZSA-N 470.525 4.335 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@H]2C1 408641478 LVWYCTLNLNMWHG-SSKFGXFMSA-N 478.932 4.144 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5C)C4)cc3C)C(=O)[C@@H]2C1 408659249 KIOVDAFQLIRISL-ILWGZMRPSA-N 472.541 4.108 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667912 QOZMCFZRQMNFSI-BMGDILEWSA-N 499.350 4.408 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)CC1=O 408669723 RVBQQTHVILIXNP-WIVCMICYSA-N 492.959 4.309 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(=O)O)ccc4Br)c3)C(=O)[C@H]2C1 408685770 RHQBZJIJAIPOBC-SJORKVTESA-N 483.318 4.245 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccccc2OC)cc1 408695087 PBWGDEWLYODENT-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)C1 408713822 ZXPDNZNRWIMPMX-FQEVSTJZSA-N 498.576 4.453 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2)c(C)c1 409057120 IRXBSUUNFNIWTN-UHFFFAOYSA-N 480.586 4.213 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)c2ccccc2Cn2ccnc2C)c1 585262129 JRLLHWWSEOBJJJ-XMMPIXPASA-N 468.561 4.265 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2ccccc21 643581573 VTSZJZJVCMKGOT-UHFFFAOYSA-N 492.664 4.023 0 40 JIAB COC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C(=O)Nc2cccc(OC)c2)c1C 871513 SOUBMDFGQGFPHS-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB Cc1cc(C)c2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1 927332 VQLODUCLWVHQFJ-UHFFFAOYSA-N 456.594 4.491 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 940618 IHVVIYNLNGOAEE-VWLOTQADSA-N 498.543 4.197 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)c2cccc(F)c2)cc1 1378117 WPORQELMULOSDT-UHFFFAOYSA-N 474.488 4.290 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2 2350449 QGIQWKQZPHNJTQ-DOEIMJQGSA-N 471.941 4.182 0 40 JIAB O=C(COC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(OC(=O)c2ccco2)cc1 2356408 CJGANSAXDSMWCJ-UHFFFAOYSA-N 456.450 4.161 0 40 JIAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(Br)cc2)s1 2704443 FMRVVDMEYIMIHF-MRXNPFEDSA-N 454.305 4.465 0 40 JIAB CCn1cc(CN2C(=S)N(c3ccc(Cl)cc3)C(=O)[C@@H]2CC(=O)Nc2cccc(C)c2)cn1 2797347 SURGNFSNKVPNIO-NRFANRHFSA-N 482.009 4.396 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 3340398 QONRETRWPZCJPJ-QFIPXVFZSA-N 450.560 4.328 0 40 JIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 3377996 XUDIBKLJLGKZCZ-RLWLMLJZSA-N 479.529 4.055 0 40 JIAB O=C(COc1ccc(F)cc1C(=O)c1cnn(-c2ccccc2)c1)Nc1ccc2c(c1)OCCO2 3416563 VASPUHVUISWFFG-UHFFFAOYSA-N 473.460 4.031 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3417557 RUJVSGGBXDYKAC-QGZVFWFLSA-N 495.051 4.276 0 40 JIAB COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 4092484 MLYSZFKYFZAMJG-HHHXNRCGSA-N 494.636 4.164 0 40 JIAB COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 6442331 SLMVXPXEGUKVCI-UHFFFAOYSA-N 468.623 4.004 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)C(=S)NCc1ccccc1)OCO3 6446578 KSXFGPCWOYNHLQ-UHFFFAOYSA-N 457.555 4.334 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(Cl)s3)c2)cc1 8705199 FRYRFJJVRUFRSQ-UHFFFAOYSA-N 450.969 4.483 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CCC)CC3)cc2)c1 8831646 CKVCDISXNBRGKJ-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB Cc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1 8924924 QMSQVLLDSBNTAK-UHFFFAOYSA-N 492.468 4.085 0 40 JIAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4ccco4)n3C3CCCCC3)oc(C)c12 9252507 SGCHAYZPSQZLDC-UHFFFAOYSA-N 468.539 4.220 0 40 JIAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9292387 GZMZHCSKXFQDLW-LOSJGSFVSA-N 453.502 4.211 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)CSc1nnc(-c2cccc(OC)c2)n1C 9544703 XDBZXGSNCCQEBB-UHFFFAOYSA-N 472.592 4.337 0 40 JIAB COc1ccc([C@H](NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c2ccccc2)cc1 9594382 LWSODRNBOUNCLG-OAQYLSRUSA-N 478.492 4.055 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)c(C)c1 9700594 MMFXHQNKYZPUMZ-UHFFFAOYSA-N 450.395 4.333 0 40 JIAB COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc(OC)cc4OC)ccc3n2)cc1 9712868 HKLRWSLJWQVQHE-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB Cc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)s1 9877903 UNUAVIGZZZICJW-UHFFFAOYSA-N 463.606 4.256 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2 9939686 NKKQKCKGUFSPAF-UHFFFAOYSA-N 489.509 4.286 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@@H](C)C(=O)N[C@@H]1CCCC[C@@H]1C 10213100 BICVJVASZICQTJ-XGHQBKJUSA-N 476.570 4.175 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 10331724 HVDVNVVDJPAPIQ-CQSZACIVSA-N 461.436 4.365 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4cn5ccccc5n4)cc3)c2)C[C@H](C)O1 11197833 FYVRVCPLABWVJD-OALUTQOASA-N 490.585 4.052 0 40 JIAB COc1ccc(NC(=O)CSC2=Nc3c(cnn3-c3cccc(Cl)c3)C3=NCCCN23)cc1 12409801 IRAMUGBWHQZKDY-UHFFFAOYSA-N 480.981 4.360 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2CCc2cccs2)cc1 12420950 UXSJCIMOBQRVLU-JOCHJYFZSA-N 495.626 4.339 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)c(OC)c2)cc1 12532692 PKRXWMBYWYQCIT-UHFFFAOYSA-N 490.585 4.369 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)[C@H]3CC(=O)N(CCc4ccccc4)C3)ccc21 12546922 KFVIUQZDBYHRNY-NRFANRHFSA-N 483.568 4.387 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)NCc2nc3ccccc3n2C)cc1Cl 12547661 MULOUYBVXKZWJP-UHFFFAOYSA-N 478.936 4.183 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccccc3F)ccc2N2CCCC2)cc1 12548514 OLCGATRUGOLROJ-UHFFFAOYSA-N 499.564 4.253 0 40 JIAB CCCn1c(/C(Cl)=C/c2ccc(F)c(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12580680 CSMCQNGTDLFTMA-ATVHPVEESA-N 481.952 4.482 0 40 JIAB CC1(C)C[C@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(F)cc3)c2)C1 12581556 QQDTZUXCYSNOPB-CPJSRVTESA-N 473.566 4.455 0 40 JIAB C[C@@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)[C@@H](c1ccccc1)N1CCOCC1 12598880 DDEVCDRFHOKTFL-IBVKSMDESA-N 478.662 4.054 0 40 JIAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1cccc(F)c1 12645583 OXOFGVDRVHDAJQ-UHFFFAOYSA-N 460.461 4.247 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](CC(C)C)C(=O)NC2CCCCC2)cc1 12705200 IGDLWJQDPVSWRR-HSZRJFAPSA-N 492.624 4.447 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(C)cc2)c1 12714130 FVKNUGDWGTYLPL-AREMUKBSSA-N 485.588 4.438 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1ncnc2cc(-c3ccc(Br)cc3)sc12 12756057 AKQSERZTGQLRFR-JTQLQIEISA-N 465.398 4.447 0 40 JIAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)o1 12779456 SJPJOFMLOGTSKZ-SNVBAGLBSA-N 453.398 4.401 0 40 JIAB CC(C)n1c(S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12813259 FWJRXNQRQNLHKX-SIGOSDGXSA-N 468.623 4.253 0 40 JIAB Brc1ccc(-c2csc3ncnc(NC[C@H]([C@@H]4CCOC4)N4CCOCC4)c23)cc1 12858184 QWGBPGOTLDUCCK-VQIMIIECSA-N 489.439 4.270 0 40 JIAB CCCCc1oc2ccccc2c1CN(C)C(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1 12947475 XDXCDAQSOQEILC-UHFFFAOYSA-N 492.605 4.302 0 40 JIAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N[C@H](CCCc2ccccc2)c2ccccc2)C1=O 12973087 UVUXCTLXXKKSIB-YWEHKCAJSA-N 473.548 4.473 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)N4CC(=O)Nc5ccccc54)n3C)cc2C1 13114699 ZWUYSCVYXKKKCI-CQSZACIVSA-N 467.620 4.136 0 40 JIAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499593 HVWNLGOGOYKKRL-XMMPIXPASA-N 494.640 4.371 0 40 JIAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 13680827 UCLWGJCJICEYGZ-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O)c1ccccc1 13686857 ZIRVRRUBQOLQNV-SFHVURJKSA-N 455.514 4.193 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714580 BWBMTVMUANRRCL-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB Cc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882111 JAPYPDXVFUFKSX-QFIPXVFZSA-N 452.938 4.022 0 40 JIAB Oc1ccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnnn3Cc3ccc(F)cc3)CC2)cc1 20141223 UGZBWYOWQMYZRK-XMMPIXPASA-N 478.959 4.131 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 20467787 MPXFCCUWPPZNKR-UHFFFAOYSA-N 452.555 4.227 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 20494221 DXYWIFNGELQYEE-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21787843 XZWAYOGQTDQWAX-LJQANCHMSA-N 472.538 4.017 0 40 JIAB COc1cc(CNn2c(C)n[nH]c2=S)cc(Br)c1OCc1ccccc1F 22112383 SPZBHUXTHVHFSO-UHFFFAOYSA-N 453.337 4.482 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)Sc3nc(CN4CCOCC4)nc4ccccc34)o2)cc1 22373927 JHQZYSYNXYIESM-MRXNPFEDSA-N 463.563 4.374 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccccc2S[C@H]2CCS(=O)(=O)C2)sc(C)c1C 26768006 VRSDXNWFBOPZBC-AWEZNQCLSA-N 453.607 4.073 0 40 JIAB O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1CSC1=NCCS1 29170728 YGBWTNMZHJNJMJ-UHFFFAOYSA-N 497.642 4.057 0 40 JIAB COc1ccc([C@H](CC(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)NC(C)=O)cc1 40050336 ZBFJCZSLUSSXPX-NDEPHWFRSA-N 499.611 4.368 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(F)cc2)cc1OC 44844886 BHRMFYXATFWBKF-GOSISDBHSA-N 486.565 4.224 0 40 JIAB COc1ccc(CCNCc2cc3c(C)nn(-c4ccc(Cl)cc4)c3[nH]c2=O)cc1OC 57720686 JPLZIPRWTZAWFL-UHFFFAOYSA-N 452.942 4.025 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1cccc(OC)c1 67689934 YWEUZTFWLSADTL-UHFFFAOYSA-N 495.582 4.032 0 40 JIAB COc1ccc([C@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 84415916 LBOXAAAGWCNZDY-DEOSSOPVSA-N 468.509 4.485 0 40 JIAB Cn1c(=O)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2ccccc21 96115330 ZNNNXMIMWRFXDT-QGZVFWFLSA-N 481.460 4.164 0 40 JIAB biogenic O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc(C(=O)O)cc4)c(Cl)c1=O)(C3)C2 101094878 OBASUWYOBQJHAM-OMJMRFRJSA-N 457.914 4.109 0 40 JIAB O=C(c1ccc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1)c1cccc(Cl)c1 101330164 FSJAGJCLRKOCDZ-XMMPIXPASA-N 491.950 4.164 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(OC)cc1 222495459 TYSNXFXEERSHSP-RUZDIDTESA-N 480.605 4.454 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cc(C)cc(C)c2)cc1 223553484 GGXZCMLWKYKHBF-UHFFFAOYSA-N 466.603 4.140 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl 223599619 BGSXQXZZAXYBIH-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3C(C)C)cc2)cc1 223766489 QDEYSDKHMCIFTB-UHFFFAOYSA-N 482.602 4.453 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 224555139 CSTXTRXRNWKRBK-IBGZPJMESA-N 453.366 4.324 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)s1 224801066 HMPQHIKMCKQUPF-UHFFFAOYSA-N 462.622 4.183 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 225224861 UEOQPGVCQICXET-UIOOFZCWSA-N 498.612 4.088 0 40 JIAB COC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 225910299 QFTTXOUHRKZTJO-QVKFZJNVSA-N 463.361 4.173 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2c(C)cc(Br)cc2C)cc1 226057518 QQJGLPIYFKDIDQ-UHFFFAOYSA-N 469.401 4.114 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@@H]23)cc1 229964136 ZHJKSDQAMNNVAL-DXHZJSNDSA-N 471.550 4.073 0 40 JIAB CC/C(C)=C/C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@H]1O 252680013 UQUYXFBISSCISA-OEXWMGLJSA-N 464.643 4.225 0 40 JIAB biogenic,in-vitro O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3ncccc23)C1 257209325 BPYPLFUTTDRACU-QFIPXVFZSA-N 459.590 4.041 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2ccc(NC(C)=O)cc2Cl)cc1 257256668 KMKGNUYHSVVJFW-FXSPECFOSA-N 499.011 4.120 0 40 JIAB CCN1C[C@@H](c2cc(NC(C)(C)C)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)CC1=O 257311589 UKFXQZIAPKITHC-AWEZNQCLSA-N 454.962 4.181 0 40 JIAB C/C(=C\c1cnc(C)s1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1 263584568 WOSADTSUTMXILI-KKQRBIROSA-N 493.666 4.087 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)c1 408556452 CRCGQFNPADXQRH-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408559450 MDDRRBRBBWPDJL-QGZVFWFLSA-N 450.988 4.259 0 40 JIAB CC(C)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1 408575530 DXIIXNRSACJNEW-HSZRJFAPSA-N 485.584 4.497 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408615515 BIDIGHILRYRNOV-NRFANRHFSA-N 466.603 4.418 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(F)c(F)c3)S(C)(=O)=O)ccc21 408694444 HEPQKNKKUPIJCE-UHFFFAOYSA-N 457.502 4.497 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 409344334 IZXYVLJHMYDQEF-KRWDZBQOSA-N 459.575 4.499 0 40 JIAB CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3ncccc23)C1 585262000 HKVGSRWTPIMMCS-HSZRJFAPSA-N 467.573 4.340 0 40 JIAB COc1cc(N[C@@H](C)CCCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)c2ncccc2c1 604406241 ZMPCJAIAWMTBSR-CZBKZFGYSA-N 488.588 4.050 0 40 JIAB biogenic Cc1nc2ccc(C(=O)N3CCC4(CCCCCc5ccccc5OCCNC4=O)CC3)cc2[nH]1 643571648 NZPXTGHTOGRXPJ-UHFFFAOYSA-N 474.605 4.405 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N(C)Cc3cnn(C)c3)n2)cc1 920539 KMBOFMIXRWPFRT-UHFFFAOYSA-N 465.501 4.045 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1376357 QLOBRSIGARSGNC-VWLOTQADSA-N 485.569 4.172 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1 2133691 MGGJRQLYRZQVQO-AQKHVRLOSA-N 472.534 4.040 0 40 JIAB biogenic O=C(CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)Nc1ccc(N2CCOCC2)cc1 2622130 QSZYBLKJHMHLLS-UHFFFAOYSA-N 478.599 4.219 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc(F)cc1Cl 2652153 YCSKUBYUXNLBGY-CYBMUJFWSA-N 457.889 4.099 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 2658860 OYABVTWHYRVNLC-UHFFFAOYSA-N 465.955 4.083 0 40 JIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(F)cc3c2=O)cc1C 2687776 CJRTVZMRGCSTBN-UHFFFAOYSA-N 486.499 4.398 0 40 JIAB CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Br)cccc34)cc2)CC1 4395696 GRBQBQLZAXYJIA-UHFFFAOYSA-N 483.435 4.481 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2OC)cc1 6146276 LTGOCOBQNQAMMY-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB Cc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6245314 MQKCFHQVDCOBDI-UHFFFAOYSA-N 458.543 4.359 0 40 JIAB CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN([C@@H](C)CC)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789265 GDHKBOZSAUODSU-MNUVWUGUSA-N 475.589 4.405 0 40 JIAB biogenic O=C(Oc1ccc(C2SCCS2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9050821 YWJPOJWIPONDMT-UHFFFAOYSA-N 467.609 4.311 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1OCCOc1ccccc1 9125375 HGGNWPQKGGBSNQ-UHFFFAOYSA-N 466.559 4.181 0 40 JIAB O=C(CSc1nc(C(F)(F)F)nc2ccccc12)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9170208 TXEKFYZICPCLTM-OAHLLOKOSA-N 487.569 4.089 0 40 JIAB NC(=O)C1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)CC1 9289559 UVSMQJUOTMZUAA-MUUNZHRXSA-N 492.579 4.104 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)cc(OCC)c1OCC 9425396 MZSPQYUAQDENJB-UHFFFAOYSA-N 451.903 4.340 0 40 JIAB O=c1[nH]c(CSc2nnc(NC[C@H]3CCCO3)s2)nc2sc(-c3ccccc3)cc12 9494064 KBNGOEJXKREKIB-CYBMUJFWSA-N 457.606 4.386 0 40 JIAB Cc1nc2sccn2c1C(=O)c1ccc(NS(=O)(=O)c2cccc(Br)c2)cc1 10656877 RTZJLQRTSGQQOQ-UHFFFAOYSA-N 476.377 4.499 0 40 JIAB C[C@@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N(c1nccs1)C1CCCCC1 11128030 DUTPRGSRGNTMTH-CQSZACIVSA-N 477.970 4.392 0 40 JIAB Cc1ccc2oc(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)c(C)c2c1 11914207 AOWVSJNJXDDQGC-AWEZNQCLSA-N 466.353 4.235 0 40 JIAB CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)CCC)CCC3)cc1C 12180638 GYFPRIKZHLJQHT-UHFFFAOYSA-N 466.625 4.077 0 40 JIAB CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@H](C(=O)NCc1ccccc1)c1cccs1 12472156 IVPOTCDYDRMZAZ-ZCYQVOJMSA-N 494.613 4.201 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1 12585353 SSQSTDOTXNTEIG-UHFFFAOYSA-N 489.523 4.353 0 40 JIAB Cc1cc(C)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c(C)c1 12769856 ZPXGTNJWHYPTQE-SFHVURJKSA-N 452.580 4.154 0 40 JIAB COC(=O)CCCn1c(C)cc(C(=O)CSc2ncnc3c2cnn3-c2ccccc2)c1C 12789633 VCPJOYGJIJYPDM-UHFFFAOYSA-N 463.563 4.162 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nnc(-c2ccccc2F)n1Cc1ccccc1 12982468 BKVJAOXPVWRJOK-UHFFFAOYSA-N 492.576 4.428 0 40 JIAB Cc1sc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)nc1-c1ccccc1 13572407 NHPWOKRTSWPHED-AEFFLSMTSA-N 496.683 4.356 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2OC)cc1 13577005 IZXWGQZXJDZKCR-QHCPKHFHSA-N 489.597 4.277 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2Cl)C1 13580695 KSWKRNKCQPUWRM-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB CCCCc1nnc(-c2cc3ccccc3n2CC(=O)NCCc2ccc(OC)c(OC)c2)o1 13961800 NUZFJQRNBNRPNT-UHFFFAOYSA-N 462.550 4.410 0 40 JIAB COc1ccc(CCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 14154505 DPJPCABCLKYFCA-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)cc1 14410266 OWUQKBREBMTEAK-UHFFFAOYSA-N 470.595 4.104 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(OC)cc3)s2)cc1 15882688 KLGIJPOIXWIQIQ-UHFFFAOYSA-N 487.563 4.098 0 40 JIAB Cc1c(N2C(=S)SC[C@@]2(O)c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 16737526 ZMMPUDSONPSYSX-HXUWFJFHSA-N 466.415 4.475 0 40 JIAB CCc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 17045704 CWUPAYXEUIJXNS-RRPNLBNLSA-N 466.585 4.111 0 40 JIAB biogenic COc1ccc([C@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1I 17086082 RKJQGJOPGNJRKK-ABKXIKBNSA-N 454.333 4.340 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1)c1ccccc1 19934842 MUDOZYCJFQWHHE-HXUWFJFHSA-N 491.613 4.356 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cc(C)cc2C)cc1C 20009084 DHPQOISEAYYQCS-HSZRJFAPSA-N 466.603 4.457 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 20012111 TYRMZOANQYSURT-IBGZPJMESA-N 470.566 4.211 0 40 JIAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)cc4OC)cc3n2)cc1 21596023 FNSNUURMKDYLKL-UHFFFAOYSA-N 491.573 4.272 0 40 JIAB COc1cc(OC)c(NC(=O)CN2CCN(Cc3csc4ccccc34)CC2)cc1Cl 22912871 MQEYTEQREVUPOU-UHFFFAOYSA-N 459.999 4.328 0 40 JIAB COc1ccc(N(CCC(N)=O)C(=O)CSc2nc3ccccc3n2-c2ccc(OC)cc2)cc1 25051161 RILXYZIMLBCJOY-UHFFFAOYSA-N 490.585 4.043 0 40 JIAB Cc1ccc(-c2csc3nnc(SCC(=O)N4CCN(Cc5ccccc5)CC4)n23)cc1 26416629 RSRPCRAJDGVNOX-UHFFFAOYSA-N 463.632 4.203 0 40 JIAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 30755353 XPQLHIWHPGMGDH-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB CC[C@@]1(C[C@H]2C[C@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=O)COC2(CCCCC2)O1 32068384 FFJBQYHVEXRFKH-YJIIWGRFSA-N 466.578 4.187 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NCCc2ccc(-c3csc(C)n3)cc2)C(C)C)c1 32810842 CNTGKAAGNFHONM-XMMPIXPASA-N 481.618 4.249 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)CC2)c(OC)c1 32859733 JFKREQDDAHOXNH-UHFFFAOYSA-N 489.572 4.078 0 40 JIAB CCN1C[C@@H](CN(C)C(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)Oc2ccccc21 32881982 XNKJWUYQPLLVJW-OAQYLSRUSA-N 489.538 4.304 0 40 JIAB CN(C)[C@@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 32945209 NHKXQIMMWAABMJ-QFIPXVFZSA-N 497.020 4.202 0 40 JIAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3N)c(C)o2)cc1 33169948 XHMNGTMPMROFHO-UHFFFAOYSA-N 472.427 4.152 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O 35425118 KUIRZOOTNQTGJO-UHFFFAOYSA-N 459.893 4.437 0 40 JIAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NC2CCCCC2)CCN(Cc2ccccc2)C3)cc1 35456381 MHPUDSQILQEBNC-UHFFFAOYSA-N 470.617 4.226 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 38771940 UHRHVVKYXBZNNE-HNNXBMFYSA-N 454.976 4.058 0 40 JIAB O=C1C[C@H](C(=O)N(Cc2ccc(Br)cc2)Cc2ccccn2)CN1CCc1ccccc1 48332468 NHTQOGOOJHANGZ-QFIPXVFZSA-N 492.417 4.464 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1 51357516 LOGOOTXJAAWMSL-UHFFFAOYSA-N 477.517 4.101 0 40 JIAB O=C(CCn1nnc2ccccc2c1=O)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 58009204 ZDZXJSHUEYKWOA-UHFFFAOYSA-N 468.344 4.112 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(I)cc3)CC2=O)cc1Cl 59227192 CWGCFEHZOJQYBT-GFCCVEGCSA-N 454.695 4.245 0 40 JIAB Cc1c(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c(=O)n(-c2ccccc2)n1C 59437033 UBCPFYXUVNSQSC-UHFFFAOYSA-N 495.627 4.055 0 40 JIAB COc1ccc(-n2ncc(C(=O)NCC(C)(C)c3ccc(Br)cc3)c2C(F)(F)F)nn1 69622798 FYEHQLDAXISUSZ-UHFFFAOYSA-N 498.303 4.160 0 40 JIAB CC(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)c2)n1 71768505 UOOUSBRRHNATMW-UHFFFAOYSA-N 456.428 4.390 0 40 JIAB Cc1cnccc1-c1cnc(N(C)C)nc1[C@@H]1CCCN1S(=O)(=O)c1cccc(Cl)c1 72341506 DZRIDBUMMXXISJ-FQEVSTJZSA-N 457.987 4.092 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc(OC)c1O 96116297 GOXMGLBPVCMPPD-RDPSFJRHSA-N 459.454 4.047 0 40 JIAB biogenic CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@H](C3=C(C)C)[C@H]2C1=O 100469581 ZOWFYCUQIGXTKQ-SIKVJHAASA-N 451.350 4.159 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101087626 YNRQTQJLUDNUCN-VABKMULXSA-N 464.905 4.408 0 40 JIAB Cc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@@H]2c1cccc(Br)c1 101100850 JHYYWTBHVVDGRC-GOSISDBHSA-N 453.296 4.190 0 40 JIAB COc1ccc(N/C=C2/C(=O)N(c3ccc(OC)cc3OC)C(=O)c3ccccc32)c(OC)c1 101299653 STOLJGSEBRZNLE-HMMYKYKNSA-N 460.486 4.361 0 40 JIAB CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1 102989877 NMJGHYGTJFWWDM-HNVPCBRESA-N 453.535 4.042 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 195758873 VFJCBYDHAGKPKL-RCZVLFRGSA-N 490.608 4.303 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3cccc(OC)c3OC)c2c1 215697025 RMHADDDKYLKHBS-OYKKKHCWSA-N 485.540 4.281 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C(=O)NC(C)C 223326636 INLMXYDKQKJKRV-KRWDZBQOSA-N 462.612 4.313 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223481242 LWTHQVVIMYAAID-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223549049 VRAUTQCSAABCNU-PKTZIBPZSA-N 455.543 4.138 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1 223727144 MKURJVWGRNPNDW-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1C 223927478 HSIPDPXRYDTGRE-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(CC)cc1 223966139 FEPHTDCABFDVRP-KRWDZBQOSA-N 461.400 4.334 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4ccncc4)cc3)CC2)cc1 224635391 IZHMKGAQZPKUFT-UHFFFAOYSA-N 481.643 4.434 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1C 224788624 YKFTVQBNNZKHHX-UHFFFAOYSA-N 497.455 4.116 0 40 JIAB C[C@@H](CNC(=O)c1ccc(CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1)c1ccccc1 224813982 VIEOBZXTBFZEMI-KRWDZBQOSA-N 458.530 4.465 0 40 JIAB O=C(NCCSCc1c(F)cccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225532452 HZURJKKQCABFJR-OAHLLOKOSA-N 489.009 4.069 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(F)cc1 226059996 HJAZPFSSWPOXDL-UHFFFAOYSA-N 457.365 4.108 0 40 JIAB COc1ccc(CN2CCC[C@@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C 257234129 GSGXCBFMTCPJLO-JOCHJYFZSA-N 460.626 4.054 0 40 JIAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc(NC(C)=O)cc2)C[C@@H]1Oc1ccccc1 257280784 OMLLTMGOTLLZBO-AHWVRZQESA-N 453.583 4.048 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cn2c(C)cccc2n1 257290279 QCGRMWHBLIGDNB-KAUKRTNFSA-N 456.590 4.258 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408559111 UIRSRNAWXUELDF-UHFFFAOYSA-N 454.573 4.177 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408582814 FEPKMASPEOVTSW-YADARESESA-N 471.022 4.367 0 40 JIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2ccc(I)cc2)ccc1OCC 408585084 CHCJORKVGLLSJW-UHFFFAOYSA-N 490.319 4.059 0 40 JIAB CC(C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408601220 AMWATOZTACZXNP-UHFFFAOYSA-N 467.740 4.449 0 40 JIAB CCc1nnc(S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)O)o1 408633416 YGTOSNWNRPHJGN-UITAMQMPSA-N 450.108 4.080 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc(C)c1Br 408647428 STGQUKXCEAQWHP-UHFFFAOYSA-N 488.787 4.065 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1 408662186 NGNYPPCCRUWFON-INIZCTEOSA-N 470.481 4.042 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1 408680626 OIMKWXYYYPAKAM-UHFFFAOYSA-N 455.001 4.110 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NC3=S=C(c4ccc(C)cc4)N=N3)cc2)S(C)(=O)=O)cc1 408717959 OIKBVHOGTDDDFL-UHFFFAOYSA-N 492.626 4.464 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)c(OC)c1 408726729 UWPHVRVVUBCXBG-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1ccc(Cl)c(Cl)c1 408906027 AFTRJXADROGBHL-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 408955826 PKBKRNRKBYOOJB-STZFKDTASA-N 463.511 4.424 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccc(F)cc2)cc1 409024648 MAHQNVWOTITJRG-UHFFFAOYSA-N 495.576 4.204 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(C)cc2)cc1 409058618 UAGVGJPOOZJILN-SVBPBHIXSA-O 469.609 4.166 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O)Nc1ccccc1F 409213088 SGLKGRJZFISWOH-XDHOZWIPSA-N 472.398 4.167 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2C)n1C 409340649 ACBDGTWIGXTNTN-CQSZACIVSA-N 473.986 4.007 0 40 JIAB CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(Br)c1OC 409391589 IWDUTHGEZXQSAX-ZDLGFXPLSA-N 459.365 4.244 0 40 JIAB Cc1cccc(NC(=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)c2nc3ccccc3[nH]2)c1 512046985 UASGEYBMQDARKZ-QHCPKHFHSA-N 474.586 4.349 0 40 JIAB COc1cc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)ccc1N1CCCCS1(=O)=O 524735541 INDCKNOJWJNMLZ-FQEVSTJZSA-N 459.593 4.106 0 40 JIAB O=C(Cc1noc2ccccc12)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643571957 UNJVZNCALCBJFR-UHFFFAOYSA-N 475.589 4.291 0 40 JIAB COc1cccc(CN2CCC3(CCCCCNC(=O)c4ccccc4OC[C@H](C)NC3=O)CC2)c1 643581755 XKZNMOQGHIFTCZ-QFIPXVFZSA-N 493.648 4.165 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@H]2CCC(=O)N(c3cccc(F)c3)C2)C1 1124962934 SRVQJJGGGNDNNT-OTWHNJEPSA-N 451.542 4.326 0 40 JIAB O=C1CCC(=O)N1c1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 1775968896 OOQBBBFEDSTBBK-UHFFFAOYSA-N 484.125 4.095 0 40 JIAB COc1cccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c1F 2037980665 DEHJTVRQGHJODA-XUZZJYLKSA-N 470.585 4.376 0 40 JIAB COc1cccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3cccc(c3)OCC2)c1 2037980887 LTANFAJTAJQOEW-CLJLJLNGSA-N 452.595 4.380 0 40 JIAB COc1ccccc1-n1c(CN2CCN(c3ccc(C)cc3)[C@H](C)C2)nc2ccccc2c1=O 644257 OFMDOZKQUWSBQX-OAQYLSRUSA-N 454.574 4.413 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1 648885 NLCSECNRMSIKMY-UHFFFAOYSA-N 480.427 4.159 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)c1ccccc1 664639 ZRHLCWRDNCAACR-QGZVFWFLSA-N 458.967 4.075 0 40 JIAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c(C)c1 885005 OZKKXUPNQPTXPR-UHFFFAOYSA-N 478.662 4.293 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 909207 WXPJKPRIKJLZIX-HHHXNRCGSA-N 492.583 4.340 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914563 DRBRCJQAKMGNOQ-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 1337142 RREKQKUPHVQXRO-UHFFFAOYSA-N 460.962 4.372 0 40 JIAB CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(Cl)cc3)C=C2C(=O)OC)ccc1O 1459642 UDTPKMDZMAQZFD-UHFFFAOYSA-N 457.910 4.158 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1750513 CMVCKHUZAZQELZ-XMMPIXPASA-N 470.525 4.490 0 40 JIAB CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)C1=O 2098573 PQCSDZNPLXXHRQ-RPLLCQBOSA-N 459.590 4.368 0 40 JIAB biogenic O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3)NCc1ccc(F)cc1 2630913 LLYIZAGCIKRCPH-UHFFFAOYSA-N 469.563 4.136 0 40 JIAB Cc1cc(C(=O)CSc2nncn2-c2ccccc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 3417544 FRFOFAMOXAWZJQ-UHFFFAOYSA-N 498.612 4.448 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccccc3Cl)cc2c1 6282549 LWJINFUALVINRP-UHFFFAOYSA-N 458.923 4.174 0 40 JIAB C[C@@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 8438709 BJFJOFPCYFADAC-QPPCPWFDSA-N 472.537 4.213 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)N1CCC(c2ccccc2)=N1 8720339 KQZOWNVXDRFJMV-UHFFFAOYSA-N 478.597 4.121 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1 8746069 MBDPFVMXDNDDND-HXUWFJFHSA-N 465.579 4.148 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CCCCC1 9129477 WBSYZTWNFIGSSA-CTHITKAISA-N 457.640 4.015 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 9215651 DCUOGAYSBORIQD-HXUWFJFHSA-N 463.515 4.418 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(c3ccccc3OC)S(=O)(=O)c3ccc(C)cc3)cc2c1 9233603 WIRQHBMVGSMQJD-UHFFFAOYSA-N 464.543 4.249 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)Nc1ccc(F)cc1 9250392 JGOHCMDTZOFKHM-UHFFFAOYSA-N 461.312 4.403 0 40 JIAB S=C(Nc1ccc(I)cc1)N1CCn2cccc2[C@@H]1c1cccnc1 9391169 OYFBLTTURTWDPA-SFHVURJKSA-N 460.344 4.290 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4nc5ccc(C)cc5s4)nn23)cc1 9415214 JPRBGQPXDCWXMT-UHFFFAOYSA-N 462.560 4.449 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3ccco3)ccc2N2CCCC2)cc1 9467627 CBAVIOSVOAUXBY-UHFFFAOYSA-N 469.563 4.261 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c(OC)c1OC 9510794 WOPGJCLESCDZJO-IBGZPJMESA-N 466.421 4.004 0 40 JIAB Cc1cccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1C 9588194 KPHSTNOFSXFURK-UHFFFAOYSA-N 456.495 4.039 0 40 JIAB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9631290 KGPPFKUUAKVBFV-AREMUKBSSA-N 495.482 4.273 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCc1c[nH]c2ccccc12 9645352 ZXLUCYHVQJMYIJ-UHFFFAOYSA-N 451.523 4.009 0 40 JIAB Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(OCc5ccccc5)cc4)nc32)cc1C 9739133 RKWLJRKCEHZQPR-UHFFFAOYSA-N 465.513 4.071 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)N[C@H](C)CCc3ccccc3)nc2c1 10438109 COFVWTXMWCFISA-MOPGFXCFSA-N 495.645 4.457 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 10445494 AOKKONQWJUIZCL-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)cc2)c1 10449742 BLEMMBFCJBTZTH-IBGZPJMESA-N 480.586 4.185 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(S[C@@H](C)C(=O)N(C)Cc3ccccc3)nc2c1 10680887 ZKURWLKWDDALLD-SFHVURJKSA-N 487.581 4.312 0 40 JIAB O=C(CCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCN(c2ncccn2)CC1 12520498 YMHNYJWJSIAPIG-UHFFFAOYSA-N 470.602 4.365 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SCCC(=O)N4CCN(c5ccc(F)cc5)CC4)nc(N)c23)C1 12521509 XDFWDOXYEMBZAX-OAHLLOKOSA-N 485.654 4.368 0 40 JIAB COCCCn1c(SCC(=O)NCCCc2ccccc2)nnc1-c1ccc(Cl)cc1 12539443 KCYBZYPHHLAZKV-UHFFFAOYSA-N 459.015 4.476 0 40 JIAB COc1ccc(N(C(=O)C(=O)Nc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 12641681 UGVQQTWLCDXSAC-RUZDIDTESA-N 471.557 4.467 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12867957 GFPJQPQFUBLKOG-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N[C@@H]3CCCc4ccccc43)n2C[C@H]2CCCO2)cc1 13016379 BXJLHJWNKJISOZ-FYYLOGMGSA-N 478.618 4.419 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccncc1 13031220 MJQQPXDSDJTSGY-HHHXNRCGSA-N 484.604 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13060021 DLSQJIKLKUUPPH-UHFFFAOYSA-N 479.606 4.017 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(C)c1 13074010 KOQXLJZAGMTSKL-UHFFFAOYSA-N 459.612 4.033 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)C(=O)NCC1CCCCC1 13131657 PRXOMZMXMLBQAB-LJQANCHMSA-N 484.618 4.070 0 40 JIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13149024 CUQGGEXIGYAAIW-UHFFFAOYSA-N 480.542 4.059 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)ccc1Cl 13681098 UVRYLROATPKDGG-UHFFFAOYSA-N 464.952 4.266 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 14009311 ZVMPPVZSWXSCCQ-MTJSOVHGSA-N 476.460 4.204 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)c1C 14909766 ACWWWZYMLYCXIU-FQEVSTJZSA-N 456.652 4.458 0 40 JIAB CCOc1cc(CN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)C2CC2)ccc1OC(F)F 16145662 DFWZXUYDTOBNBQ-UHFFFAOYSA-N 469.488 4.148 0 40 JIAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1c(F)cccc1Cl 16196289 OXDQDNXFDPLKBJ-UHFFFAOYSA-N 478.973 4.046 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cccc(Cl)c1Cl 16248304 BOWUCOSTGHEPPJ-UHFFFAOYSA-N 467.827 4.321 0 40 JIAB COc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(OC)cc1C 16780217 CXNBLCVFVMHMJO-UHFFFAOYSA-N 466.603 4.108 0 40 JIAB Cc1sc(NC(=O)C(C)(C)C)c(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c1C 17133673 DBRJWKWHUONNRX-MRXNPFEDSA-N 487.622 4.370 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc(C(=O)NC)cc4)n3C)cc2C1 19012809 IVAODBSAZAKWTJ-CQSZACIVSA-N 469.636 4.149 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2cccnc2)CCC3)cc1 19819239 NLDATZVKGLCHQZ-UHFFFAOYSA-N 451.548 4.263 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 20016722 BXTBCVMDFPCWQL-UHFFFAOYSA-N 474.476 4.201 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2)cc1 20044451 JXAIBSXVKBJPBB-GOTSBHOMSA-N 470.978 4.081 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=O)c1cc(Br)cc(Br)c1OC 20141279 AFMWULKNESDGDZ-UHFFFAOYSA-N 459.090 4.179 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSCc3cccc(Cl)c3)cc2)n1 20450922 QEQMDUYAQOYRSK-UHFFFAOYSA-N 462.984 4.111 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20455328 AUZCJSLQZWATHD-DEOSSOPVSA-N 468.575 4.167 0 40 JIAB O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)NCCCN1CCC(Cc2ccccc2)CC1 20521967 WBPTVDQKWVEBHO-UHFFFAOYSA-N 491.588 4.048 0 40 JIAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)c1 20573907 ZBUDAQHHFMAWDI-RUZDIDTESA-N 461.518 4.052 0 40 JIAB Cn1c(CN2CCN(C(=O)C3CCCCC3)CC2)nc2cc(NC(=O)C3CCCCC3)ccc21 20592127 BQAIGJHJVQUZIS-UHFFFAOYSA-N 465.642 4.317 0 40 JIAB O=C(NCCCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 20917566 XRXMREJAMYZDJS-UHFFFAOYSA-N 467.516 4.002 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)ccc21 22230794 WKNCJSZOYQJCGK-UHFFFAOYSA-N 451.548 4.228 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 22534494 OWTLYJCCNAQOEZ-DFBJGRDBSA-N 480.586 4.227 0 40 JIAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ncccn3)C[C@@H]12 25184799 VSTDPMJSUXRNFT-RDGATRHJSA-N 493.398 4.444 0 40 JIAB COc1ccc(NC(=O)CCCn2c(C)csc2=O)cc1S(=O)(=O)Nc1ccccc1Cl 26799905 WWOUDNFPIQUSAD-UHFFFAOYSA-N 496.010 4.100 0 40 JIAB CCOC(=O)Cc1nnc(SCc2noc(-c3ccc(Cl)cc3)n2)n1Cc1ccco1 28189776 OMSYCBAOPMWJGB-UHFFFAOYSA-N 459.915 4.021 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCC[C@H]2c2nnc3ccccn23)C1 29077104 RIAFJTZVZYIDLJ-OFNKIYASSA-N 453.546 4.098 0 40 JIAB Cc1cccc(Cn2nccc2NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)c1 30527305 XEYATDWCHTUMBM-UHFFFAOYSA-N 461.572 4.378 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccccc1I 32127729 NURXHLPWZBRETM-UHFFFAOYSA-N 462.243 4.397 0 40 JIAB O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 32592272 JKPGVVQGIDKZOV-UHFFFAOYSA-N 450.364 4.165 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3sccc3S(=O)(=O)N3CCOCC3)ccc21 32845998 AFCHCGOBZNZKBG-UHFFFAOYSA-N 469.588 4.149 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)NCCc2ccc(C(F)(F)F)cc2)CC1 32862836 HSFGABDEBBVUFK-UHFFFAOYSA-N 463.456 4.037 0 40 JIAB O=C(c1ccc(O)cc1)C1CCN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)CC1 32898971 ZJDIZJUYWKLLRB-UHFFFAOYSA-N 454.523 4.231 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CC=C(c4ccccc4)CC3)nnc12 35376359 BKHJJJMXCRBKQE-UHFFFAOYSA-N 461.591 4.154 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NC(c2ccccc2)c2ccccc2)cc1 39986151 OKNOIHVSAFLZMO-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)cc1 40400458 KEJOPMHDNDMCAD-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4cccc(F)c4)no3)CC2)cc1 49006519 LHRWJURDKIAHFP-UHFFFAOYSA-N 487.535 4.479 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c1 57494480 UWVVTTHEHUNKSQ-UHFFFAOYSA-N 455.536 4.022 0 40 JIAB CSc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 67261327 SJDKLBBNTZIVNO-UHFFFAOYSA-N 461.572 4.444 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 67689544 BAGLSDQONRECCR-UHFFFAOYSA-N 478.599 4.390 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc2c1OCO2 96114700 LSUIFTBMFOTOST-HYBUGGRVSA-N 457.438 4.062 0 40 JIAB biogenic COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc3c(c2)OCO3)c1 96116065 UUSUSPDEXDRTRH-URXFXBBRSA-N 457.438 4.062 0 40 JIAB biogenic COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCCO2 96222819 XULWHIMLVSCAFP-SFHVURJKSA-N 472.449 4.386 0 40 JIAB biogenic O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1Cc1ccc(Cl)cc1 100196290 PXJBBDRWDTWZDZ-RUZDIDTESA-N 474.004 4.375 0 40 JIAB COc1cc(CNC23CC4C[C@@](C)(C2)C[C@@](C)(C4)C3)cc(Br)c1OCC(N)=O 100274559 CBKYCRPTIMXRJK-URFNRUGISA-N 451.405 4.160 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(C(=O)OC)cc4)n12)CCCC3 100386182 IGOYDKGAXIPDKA-UHFFFAOYSA-N 481.603 4.298 0 40 JIAB COc1ccc(-c2csc(C3=C(O)CN(Cc4ccc5c(c4)OCO5)C3=N)n2)cc1OC 102717405 AUIVIJHWICIFNP-UHFFFAOYSA-N 451.504 4.318 0 40 JIAB Cn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)sc2ccccc21 104992285 LBWNCFUOLFSTMF-WJTDDFOZSA-N 471.648 4.066 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1OC 223452656 AHSCDBWGDJOXKJ-PGMHBOJBSA-N 489.528 4.142 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCC1=CCCCC1 223482821 LRFWZICBGFGPAY-UHFFFAOYSA-N 463.397 4.261 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1I 223485740 MRCRXSNXXKURSB-OALUTQOASA-N 489.386 4.199 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)s2)cc1 223799306 VPIMTFRHFAOPPD-UHFFFAOYSA-N 456.593 4.186 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1 223962008 XGSAODSJIMRUFG-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224177292 JXOBOPJFYHYRHG-FQEVSTJZSA-N 473.422 4.350 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccc(C)cc2)s1 224679729 WEQDPKBNUQZUPC-UHFFFAOYSA-N 483.040 4.364 0 40 JIAB Cc1cccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)c1 225517070 DAVLLZDMMPFXEX-NRFANRHFSA-N 478.599 4.475 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)cc1 225693941 BOHZOFTVGHPDLU-QGZVFWFLSA-N 477.399 4.026 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225941739 HKOUSDHVEDFBAE-UHFFFAOYSA-N 494.613 4.352 0 40 JIAB COc1cccc(OC)c1OCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(F)c3)o2)C1 257206467 BDPDXHKZDRSWDA-SFHVURJKSA-N 454.498 4.207 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(F)cc3)C2)cc1Cl 260575715 MTFDGQNBGYWJTQ-WBVHZDCISA-N 468.978 4.156 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 260769899 SHYNWPVTPNDEJQ-QMHKHESXSA-N 486.977 4.182 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2C)cc1C 408529503 IGLYKDOOBIZKSZ-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1C 408560399 OWWAZFFZFXQUCY-MRXNPFEDSA-N 470.513 4.452 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)c(Cl)c2)cc1 408623603 PDKZCRACIUXEOE-UHFFFAOYSA-N 488.993 4.277 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]2C1 408660170 WJXXGIYYAOFAGY-MJGOQNOKSA-N 454.885 4.061 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408669495 WFPLXJDSACWLSU-QFIPXVFZSA-N 494.588 4.303 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C/c3cc(C)n(C)c3C)c2=O)=N1 408863445 RWEMJGOBMKBLMY-MKWGYRPRSA-N 496.636 4.138 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc(OC)c1OC 409021410 GCPRJPFTMCSUSI-UHFFFAOYSA-N 466.456 4.222 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409056381 QXUQATNOTZHOCD-SHWDWQDGSA-O 476.984 4.488 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 409139689 CXTVKIWTFLFHBI-CQSZACIVSA-N 488.411 4.108 0 40 JIAB O=C(CCC(=O)OCC(=O)c1ccc(F)cc1)Nc1ccc(Br)c2cccnc12 409178642 MJGQHFIGUZGQBD-UHFFFAOYSA-N 459.271 4.281 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)C1=O 409237621 AOJHVMNDJCCZOP-HZHRSRAPSA-N 485.540 4.368 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCc2c([nH]c3ccccc23)C1 524734021 NYNLOGUUANMYTG-MHZLTWQESA-N 476.536 4.258 0 40 JIAB biogenic CCN1CCCCCN(C(=O)c2ccc(N)nc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582843 BUVULEFZJXYWIF-DEOSSOPVSA-N 486.616 4.442 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c(C)c1 902334 XSWCTAALBWOARP-UHFFFAOYSA-N 486.619 4.177 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NCc2ccccc2)c2cccs2)cc1OC 931197 XSKPUYSXFXEFEP-XMMPIXPASA-N 488.569 4.260 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2cccc(OCc3ccccc3)c2)N2NC(c3ccccc3Cl)=NC2=N1 940715 ABLVWEYQALTINB-HSZRJFAPSA-N 471.948 4.356 0 40 JIAB C[C@H]1CCc2c(sc3ncn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)C1 1787507 WQZXVZFJIPJSLV-ZDUSSCGKSA-N 478.599 4.049 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2438938 VOMHSBFRBSGCRH-QHCPKHFHSA-N 483.586 4.423 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)ccc1O 2640948 HLPSTBSPRDTPHS-WAEYIKQSSA-N 477.513 4.098 0 40 JIAB CCCCCn1c(SCC(=O)N2CCC(C(=O)OC)CC2)nc2sc3c(c2c1=O)CCCC3 2644326 MXWDHZKCMCVSRP-UHFFFAOYSA-N 491.679 4.031 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(C)cc3)cn(Cc3ccc(F)cc3)c2cc1OC 2692553 YRYKKKNCFZUFNG-UHFFFAOYSA-N 467.518 4.347 0 40 JIAB CSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1 3525533 SPEOSNYVRMURGV-CQSZACIVSA-N 459.955 4.044 0 40 JIAB CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(CCCN(C)C)C(=O)[C@@H]13 5081038 DHEBSAKZLGVBJB-REBMRWRTSA-N 484.681 4.449 0 40 JIAB O=c1c(-c2ccccc2)coc2cc(OCCN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ccc12 8878413 MYYFTXDEUWGRON-CTNGQTDRSA-N 454.526 4.120 0 40 JIAB biogenic CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCC)c3)cc2Cl)CC1 8897246 KKXCZRFLYIIGNS-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2 8910140 INDPIBQRJDPOEP-UHFFFAOYSA-N 480.373 4.404 0 40 JIAB CNC(=O)[C@@H](c1ccc(Cl)cc1)N(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9052113 AOOHHVRJFYOXBS-OAHLLOKOSA-N 455.285 4.120 0 40 JIAB COc1ccc2cc([C@H]3CC(c4ccc(OC)c(OC)c4)=NN3S(C)(=O)=O)c(Cl)nc2c1 9075566 XIXHDUBFPRJABY-LJQANCHMSA-N 475.954 4.025 0 40 JIAB CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2scc(-c3ccco3)c2c1=O 9125757 OKXZSSTYCUMPNB-UHFFFAOYSA-N 471.560 4.486 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1C 9158605 JXAWQQCQBJUVHN-KRWDZBQOSA-N 491.544 4.095 0 40 JIAB Cc1c(CCC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 9183677 CMUGVOKXNXVLCT-UHFFFAOYSA-N 458.514 4.171 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc2noc(-c3ccccc3)c2c1 9320105 VRXFMJCRFXAWBM-UHFFFAOYSA-N 470.529 4.042 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1 9335663 NZKVERWDVVKQHV-NTCAYCPXSA-N 479.602 4.030 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3cccc(C)c3C)s2)c1 9364889 OCCLFBZKEQYWLX-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(/C=C/c4ccccn4)c3)CC2)cc1 9463451 QNTTVGLKOAWOEK-DHZHZOJOSA-N 489.597 4.494 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(C(F)(F)F)c4)n3N)[nH]n2)cc1 9541912 XKQWWTKKOCRYPF-UHFFFAOYSA-N 473.484 4.107 0 40 JIAB COc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)cc(OC)c1OC 9587321 ARHQUTVAGRNLRQ-UHFFFAOYSA-N 470.547 4.098 0 40 JIAB O=C(NC(NC(=O)c1ccccc1)c1cccc(I)c1F)c1ccccc1 9667502 RPMBAOWBSKKJMD-UHFFFAOYSA-N 474.273 4.289 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)s2)ccc1C 9715162 SSBKRERZFNJVOU-UHFFFAOYSA-N 472.997 4.320 0 40 JIAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n1 9748726 XYTYHFCIYMJYIP-UHFFFAOYSA-N 482.631 4.423 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1 9820124 ZPULPILVEHENDQ-UHFFFAOYSA-N 455.363 4.110 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nnc1N1CCOCC1 9847238 JLRAKJVSTHCDLF-GOSISDBHSA-N 477.590 4.128 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccnc2)cc1 9934093 VLKKMMBHRHRMKH-HSZRJFAPSA-N 458.518 4.155 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NCCCCc2ccccc2)c1 10216864 GDNDFOOAPVDJMZ-HSZRJFAPSA-N 492.645 4.252 0 40 JIAB COc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 11914088 WASPAXYZUXHWQZ-RUZDIDTESA-N 465.550 4.062 0 40 JIAB COc1cccc(N2C[C@H](C(=O)Nc3cc(C)nn3-c3nc(-c4ccccc4)cs3)CC2=O)c1 12441787 TXFUGDAZUDEAFC-GOSISDBHSA-N 473.558 4.304 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(-c3cccnc3)n2C)cc1 12550513 FMMMPHRPEMUPKP-QHCPKHFHSA-N 484.585 4.356 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(OC)c1 12758112 FFPGNOUGNXWZGZ-JOCHJYFZSA-N 493.025 4.122 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(Br)cc2)C1=O)c1cccc2ccccc12 12777085 QCKVRGXBBRWTBJ-IZHWHUGBSA-N 480.362 4.247 0 40 JIAB CCOc1cc2ccccc2cc1C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12980795 JETUIILRNJHELM-UHFFFAOYSA-N 451.954 4.288 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccnn3C3CCCCC3)ccc2Cl)C[C@@H](C)O1 12989060 WTGOZGNPODVVTL-IYBDPMFKSA-N 481.018 4.092 0 40 JIAB O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13109770 PLVLYMXLTNZCIV-UHFFFAOYSA-N 478.911 4.247 0 40 JIAB Cc1ccccc1OCC(=O)Nc1cccc(OCc2cc(=O)n3nc(C(C)C)sc3n2)c1 13368007 WLINDFFLWWTGIS-UHFFFAOYSA-N 464.547 4.179 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494676 KKDKNCYWJLNQPH-BJKOFHAPSA-N 472.593 4.156 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc(OC)c1 13562465 CISFJZRQQLNTOO-HDICACEKSA-N 496.633 4.289 0 40 JIAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)Nc3ccc(C)c(C)c3)c2cc1OC 13634608 UNIBDMAUQLHWHY-UHFFFAOYSA-N 493.947 4.079 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1 14114865 FSJSQUNPRVRSBW-JYFHCDHNSA-N 494.661 4.288 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)CC)CC2)c1 14271708 SBPYKJRQHBIGSB-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc(OC)c1OC 14291023 JDHZVYDGOALJIS-UHFFFAOYSA-N 499.951 4.174 0 40 JIAB COc1ccccc1NC(=O)CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1 15827239 OUHDSQWKTCNPAU-UHFFFAOYSA-N 467.572 4.132 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3OC)nn2[C@H]1c1cccnc1 17243760 JIQYELYFKKNIPE-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB CC(C)n1ncc2c(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc(-c3ccccc3)nc21 18100387 NCDCYQICEBVQTJ-UHFFFAOYSA-N 452.518 4.188 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 19077176 NDZNNDGVNGEWRU-UHFFFAOYSA-N 488.635 4.037 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 19678140 ZZYURQSPBCHLCD-UHFFFAOYSA-N 452.376 4.299 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cc(Cl)cc(Cl)c2)cc1 20236090 MBPDATKUEIDNKS-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4cc(OC)cc(OC)c4)sc3C)cc21 20272594 ZGQAUONVSQZLOS-UHFFFAOYSA-N 453.520 4.133 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccccc2)cc1 20453911 GQNHUOUIDZPHQR-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 20485663 UYVKRHFRIQQRCE-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N2CCOCC2)cc1 20926838 DERRVUQJGLAMNN-MUUNZHRXSA-N 496.611 4.410 0 40 JIAB O=C(Cn1c(S)nnc1-c1ccc(Cl)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 21533402 CZWQTCAZSBRHBW-UHFFFAOYSA-N 496.946 4.040 0 40 JIAB C[C@H](OC(=O)c1ccc(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)cc1)C(=O)N(C)c1ccccc1 21902185 JDZDZGVJBYTRJO-PMACEKPBSA-N 488.540 4.103 0 40 JIAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNn3c(-c4ccccc4)n[nH]c3=S)o2)c1 22111545 WTMLKQYUJSJZLW-UHFFFAOYSA-N 464.503 4.185 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc3ccccc3cc2NC(=O)C2CC2)c1 22279997 UZUCWYZGFGSMMC-UHFFFAOYSA-N 481.574 4.177 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 22430113 KNEQKFUGKQLHIO-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 22430626 LBYABBNSFXEJTB-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 22518006 CAYRABICTQNBRN-SFHVURJKSA-N 468.575 4.410 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 22540842 WUUVLHGNCJEXFE-GOSISDBHSA-N 456.539 4.297 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3OC)CC2)cc1 22928563 LJLCANQQGYUIJL-SANMLTNESA-N 476.625 4.103 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)nc2cc(Cl)ccc12 23957128 NIMDOESEEMELBV-CYBMUJFWSA-N 459.984 4.368 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCc2nnc3nc(C)cc(C)n23)cc1 24765024 LGFAXSIIGWMENS-BUHFOSPRSA-N 463.545 4.232 0 40 JIAB Cc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1C 32641068 MUULRENYRODEII-PKOBYXMFSA-N 483.428 4.480 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)n2)cc1 32719054 NUISXLCCCMSLFH-IBGZPJMESA-N 450.564 4.397 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccccc2OC)cc1 32911182 JTESVMIZWHRKHG-UHFFFAOYSA-N 461.543 4.193 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(C)ccc3n2)cc1 33026176 DZGHGQCRIABELZ-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCCCC1 33048532 OUCODPBSDGERKT-UHFFFAOYSA-N 463.408 4.277 0 40 JIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl 35263695 LZVSJKUKGYFOPY-CSKARUKUSA-N 451.891 4.260 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35374617 JOPUQPAPCXEEHS-MSCJQJAMSA-N 463.537 4.010 0 40 JIAB biogenic O=C(Nc1cccc(-c2n[nH]c3c2CCCC3)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 40114629 LJJUDMVFUBWKBW-GOSISDBHSA-N 482.581 4.134 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(OC)c(Cl)c3)c2c1=O 48989173 BUHHBKYQKHJLLF-UHFFFAOYSA-N 480.952 4.202 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 57608302 JQDZDFXCTBTAOK-WIOPSUGQSA-N 488.592 4.302 0 40 JIAB C[C@@H]1CCC[C@H](N(Cc2ccc3c(c2)OCO3)C(=O)Cn2cnc3sccc3c2=O)[C@@H]1C 62582347 REUVSNANJKEVNI-MDZRGWNJSA-N 453.564 4.040 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)c1C 67218436 FJZBHNPCPKIMAP-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 96318900 VGLJLFYNVPNPJN-WZONZLPQSA-N 486.018 4.343 0 40 JIAB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 100069146 IEJWVBLOGSTQRE-AWEZNQCLSA-N 456.289 4.117 0 40 JIAB O=C(Nc1cccc2ccccc12)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086354 WZQVHIKDPLXDME-ZHFPUMOSSA-N 462.549 4.443 0 40 JIAB O=C1C[C@H](Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 103292070 MBSZSLBAONBGBZ-DEOSSOPVSA-N 491.569 4.007 0 40 JIAB CCN(CC)C(=S)S[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 195770072 DVZANXQULQQLLV-UHFFFAOYSA-M 498.305 4.013 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 222659113 XWEYJZAPMYAQNW-IBGZPJMESA-N 480.586 4.093 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccc4ccccc34)cc2)cc1 222697370 MIXUHBHQBPMFAF-UHFFFAOYSA-N 476.554 4.344 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 222738041 WAYSNLKJTMTFPI-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)s1 222963578 HKHJIANBGOKMAR-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB O=C(NCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2O1 222991466 YREHQEFIBYHZCC-FQEVSTJZSA-N 477.369 4.266 0 40 JIAB Fc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223199649 FJPYHWDHIQEOOD-RPWUZVMVSA-N 466.582 4.176 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 224005464 BSAWXCAETMXYNR-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccc(C)cc2)cc1 224066716 YVPGRJPCKYDVBE-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 224448716 QAOYSDICRNHBMP-SIBVEZHUSA-N 494.613 4.400 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224967046 QIXJLTCUYAHLOI-INIZCTEOSA-N 465.000 4.350 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225454891 GBDLOOYXQXPECL-ZDUSSCGKSA-N 463.050 4.184 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)s1)c1ccccc1 225772632 PJKDJCPZSFTQIN-SFHVURJKSA-N 484.603 4.295 0 40 JIAB CCC(CC)C(=O)N1CCC(COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)CC1 257285937 PJMDLBDAUVVAIR-UHFFFAOYSA-N 478.077 4.236 0 40 JIAB COc1ccccc1Oc1cncc([C@H]2CCCN(Cc3ccnc(N4CCCCC4)n3)C2)n1 257306825 SWCVYJBKOOIOFP-FQEVSTJZSA-N 460.582 4.437 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 260772591 UVMUPVRVECIRTD-WBVHZDCISA-N 485.433 4.421 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 408534510 SQLZYEUXSATFRS-CQSZACIVSA-N 457.379 4.432 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CNC(=O)c2ccc(COc3ccc(Cl)cc3)o2)cc1 408564473 YPHZPCFNWGDHQA-UHFFFAOYSA-N 456.882 4.057 0 40 JIAB Cc1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(F)cc2)cc1 408616295 FXCRSBRMKGNMLZ-UHFFFAOYSA-N 456.583 4.414 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)c1)Nc1ccccc1 408670055 XAQHAZJOONMGJX-GZDPPATPSA-N 494.547 4.411 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408673940 YAJKNSOMZPQUAZ-NKKJXINNSA-N 486.568 4.226 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 408922780 SFBCJUDMHGZKAY-VGOFMYFVSA-N 482.558 4.474 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 409027465 IMULASPZQZLEAZ-UHFFFAOYSA-N 485.993 4.312 0 40 JIAB CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(C)c(C)c3)c(=O)c2c1C 409116834 LYIRVTPALKONEA-UHFFFAOYSA-N 471.648 4.276 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 409131341 IROHDELIBBPJLO-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1OCC(=O)O 409241255 JVAQZZSUBISDDA-VIZOYTHASA-N 495.713 4.062 0 40 JIAB COC(=O)C[C@H]1c2cc3cc(C)cc(C)c3nc2Oc2cc(C)n(CCc3cnc[nH]3)c(=O)c21 604404342 FIMCBXGRNXFJPZ-IBGZPJMESA-N 458.518 4.088 0 40 JIAB biogenic C[C@@](O)(C1CCN(c2nnc(CC3CCCC3)n2CCc2ccc(O)cc2)CC1)C(F)(F)F 1692807072 SUAZTCFDAIZRCC-HSZRJFAPSA-N 466.548 4.489 0 40 JIAB CO[C@@H](C)c1c(NC(=O)Nc2cnc(C(=O)N3CCCC3)c(Cl)c2)cnc2cc(Cl)nn12 1772572822 OJTGJRAKRGEDPI-NSHDSACASA-N 478.340 4.019 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 628842 WDBAGDDNCMOKAL-UHFFFAOYSA-N 466.968 4.340 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccco1 915500 IEZZVPDZZZKFQR-UHFFFAOYSA-N 455.923 4.431 0 40 JIAB CCOc1c(Br)cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc1OC 959413 WRICMVZTWHVAMU-LJQANCHMSA-N 484.354 4.376 0 40 JIAB COc1cccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)c1 1785803 UUXZQRJBXDWDAN-UHFFFAOYSA-N 475.932 4.421 0 40 JIAB CCC[C@H](NC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2098124 RWTNURFEKJPARC-UTKZUKDTSA-N 451.519 4.137 0 40 JIAB biogenic O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)NCc1ccc2c(c1)OCO2 2625961 JYQKGQPHYVXLMG-UHFFFAOYSA-N 493.972 4.235 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)n2)c1 2693949 ORLGPRVUYYTYQZ-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2N)cc1 3274323 DGSULSPLCQBVBS-UHFFFAOYSA-N 459.579 4.331 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1N 3338370 YBUZNBQDAKMFKI-UHFFFAOYSA-N 458.758 4.359 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078388 PFDARRZZADTIIV-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 6973460 TXPNKHPJVNIROM-DEOSSOPVSA-N 489.597 4.277 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@H]1c1ccccc1 8431727 VAKBEGVZMMJMDT-MSMNXAATSA-N 484.552 4.075 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc(OC)c(OC)cc21 8594009 DPBYQZYVRWOXDM-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)[C@@H]1C 8685487 AXMSAWKRPLZNDI-XXXHPEDGSA-N 470.591 4.197 0 40 JIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1nn(Cc2ccccc2)c(=O)c2ccccc12 8824279 GLHDZUJKDIPFDN-UHFFFAOYSA-N 456.542 4.387 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccccc2)C2(C(=O)Nc3ccccc3)CCCC2)cc1 8856948 CYGLBNWKQKIMDB-UHFFFAOYSA-N 471.557 4.410 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1cccc(Cl)c1 8896737 WTZGAJCYMSZKCQ-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9031524 UQGOXGDVHPRAIW-HVHOJJEHSA-N 498.922 4.341 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1Cl 9238757 DZUURSLYZVUZJB-WOJBJXKFSA-N 481.965 4.276 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)n2C(C)C)c1C 9263725 URVBDIRDBNKUDE-UHFFFAOYSA-N 455.559 4.276 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@](=O)C3)cc1OCC 9413326 SENNDNYUHLNTCP-YTTGMZPUSA-N 453.564 4.301 0 40 JIAB O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C\c1ccc(OC(F)F)cc1OC(F)F)CC3 9540389 MWHNPBWBFAHFAX-XFFZJAGNSA-N 450.344 4.242 0 40 JIAB O=C(Nc1nc2c(s1)CCCC2)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9549681 ZDGPBIDZRIWHKJ-UHFFFAOYSA-N 455.605 4.215 0 40 JIAB O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)Nc1ccc(Br)cc1Br 9584532 HCRLTYDXYAWPIC-UHFFFAOYSA-N 487.192 4.185 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NCc3ccccc3F)c2)cc1Cl 9665443 LEMHTAXFTAQGLA-UHFFFAOYSA-N 492.956 4.251 0 40 JIAB CCn1c(CN2CCC[C@@H]2c2nc3ccccc3s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9670621 VGXRNOLMUKBHAT-HXUWFJFHSA-N 469.636 4.253 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(C3CC3)n1-c1ccccc1)O[C@H](C)C2 9731143 VELJMKGQTXGQCI-MRXNPFEDSA-N 464.591 4.275 0 40 JIAB CCn1c(SCC(=O)c2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755665 UNGXABZCOBPQHB-UHFFFAOYSA-N 461.584 4.345 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3C)c3ccccc3c2=O)cc1 9857280 PFKYPWRJVZEUEM-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB COc1ccccc1N1CCN(C(=O)/C=C/c2c(C)nn(Cc3ccccc3)c2Cl)CC1 9962903 KGCGPLDIZQHYLT-OUKQBFOZSA-N 450.970 4.264 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2I)o1 10015599 LOMGDBSERVHSRS-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB CCOCCCNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 10331765 RVXFTFLYUWWELH-UHFFFAOYSA-N 459.395 4.116 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)N[C@H](C)c4ccc5c(c4)OCO5)c(=O)c23)cc1 10961088 ODVJAUKMFZGVMX-MRXNPFEDSA-N 461.543 4.430 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COc1ccc(Br)cc1 12635025 CYMWCGFSFFMSNJ-UHFFFAOYSA-N 481.412 4.420 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12733971 PNLKHBUGBKNTEN-QFIPXVFZSA-N 458.580 4.194 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(F)c3F)cc2)cc1F 12797524 UYIPSYSQFQGWTM-UHFFFAOYSA-N 496.482 4.002 0 40 JIAB COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)OCc2ccccc2)C(=O)C(C)(C)O3)c1 12875414 ZTFWCNAVUSHUPB-UHFFFAOYSA-N 474.513 4.195 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)NCC(=O)Nc3ccccc3Br)o2)cc1C 12929597 ZGMFBCXPEHXDMI-UHFFFAOYSA-N 456.340 4.408 0 40 JIAB Cc1c(O)ccc2c(COC(=O)c3ccc(OCC(=O)N4[C@@H](C)CCC[C@@H]4C)cc3)cc(=O)oc12 13030270 YVSRTECOWNRLGL-IRXDYDNUSA-N 479.529 4.332 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501605 JAOZJRKLTOWQJN-UHFFFAOYSA-N 464.591 4.335 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506803 UZCQBBKUNDOCPA-XMMPIXPASA-N 479.964 4.496 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NC(C)C)cc2)cc1 13585443 DUTYXIBXPZRAGU-UHFFFAOYSA-N 452.576 4.294 0 40 JIAB CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714708 WIOZYUUHIVBCSJ-INIZCTEOSA-N 485.027 4.250 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccc3c(c2)OCO3)ccc1Cl 14155533 FYYGCMQIDKUEHS-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2cccs2)cc1 15320173 GRCYCQZWZMWARW-JOCHJYFZSA-N 491.569 4.334 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(I)cc1C(=O)O 16400201 QNHQHJNJCZNLNL-FPYGCLRLSA-N 486.718 4.169 0 40 JIAB CC[C@]1(C(C)=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2N2CCc3ccc(OC)c(OC)c3[C@@H]21 19327528 NGDKPPWEDSRPSX-OZNIXHKMSA-N 480.605 4.176 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 19856031 OPRRCENDPUQFMQ-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 20020413 LKUSTWDGZKVHOA-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB Cc1cccc(N2CCN([C@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1C 20083268 BUMNXIQIXLAWCS-AREMUKBSSA-N 499.663 4.415 0 40 JIAB Cc1ccccc1S(=O)(=O)c1cc2cc(Br)cc(Br)c2nc1N 20366293 HPUXVTVPVRQEHX-UHFFFAOYSA-N 456.159 4.483 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccccc4C(F)(F)F)c3C)ns2)c1 20597793 DFZGZJHIQBOHNR-UHFFFAOYSA-N 490.467 4.383 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1C 21797689 YTPSIAQNVPWPCL-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB C[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)[nH]c(=O)c23)C1 21882448 AVNZJYKMOVPGFY-HNNXBMFYSA-N 471.026 4.044 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1C 22247595 UXOGKULYMMYGNE-JOCHJYFZSA-N 474.529 4.200 0 40 JIAB CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854921 HWSCLPOYUVOWRS-NRFANRHFSA-N 467.570 4.118 0 40 JIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 23389249 ZJLPPDVDPAEISL-UHFFFAOYSA-N 452.511 4.220 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2C)CC1 23537241 TWRAKXXRGZQTHG-UHFFFAOYSA-N 492.645 4.369 0 40 JIAB COc1ccc([C@@H](NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C(C)C)cc1 29118881 TXGASALQGHVOLF-QHCPKHFHSA-N 464.532 4.135 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@@H]12 30884095 UYFMDKBTNUORPF-MTWOVEBYSA-N 469.651 4.017 0 40 JIAB biogenic,in-vitro COc1cccc(-n2c(S[C@@H](C)c3nnnn3-c3ccccc3)nc3ccccc3c2=O)c1 32915341 IJIUCQDWYKRIEE-INIZCTEOSA-N 456.531 4.223 0 40 JIAB CCCCN(CC)c1ccc2nnc(CCc3nc(-c4ccc(Br)cc4)no3)n2n1 33279878 POKYTKWTLZUJAI-UHFFFAOYSA-N 470.375 4.348 0 40 JIAB CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)NCCc3ccc(OC)c(OC)c3)c12 33291553 AGFXXLGOCSXKRP-UHFFFAOYSA-N 487.604 4.321 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCc2nnc3ccc(-c4ccc(C)c(C)c4)nn23)cc1OC 33309593 IOUBTRHWRYFNOH-SFHVURJKSA-N 459.550 4.235 0 40 JIAB COC(=O)c1ccccc1NC(=O)CNC(=O)c1sc2c(OC)c(Cl)ccc2c1Cl 34836523 NJKMCGCBAWGWOD-UHFFFAOYSA-N 467.330 4.372 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)cc2c1 35313510 UOPHVKHNQXFLGI-QHCPKHFHSA-N 450.535 4.074 0 40 JIAB Cc1nc([C@@H](C)Cn2cc(Cl)cn2)sc1C(=O)NCCn1nc(C)c(Br)c1C 36613897 YRWCKHVEYYCIEU-JTQLQIEISA-N 485.839 4.111 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c21 40450991 WOUKZUIDGQNTET-UHFFFAOYSA-N 482.009 4.032 0 40 JIAB COCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(Cl)c3)c2c1=O 48989158 TZSLOJLWVLZGON-UHFFFAOYSA-N 450.926 4.194 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O 67301298 SETWOYWBVCUYKB-UHFFFAOYSA-N 473.495 4.282 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OC(=O)Cc3ccccc3)cc1)CC(O)=N2 72404889 HPLXFNLEYXUIPV-IBGZPJMESA-N 479.500 4.119 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 103537246 VAUGOAYTZBTVGM-ODAXIHTASA-N 455.901 4.102 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 216333056 OERZNKUQVWMOMP-SANMLTNESA-N 462.615 4.443 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223265084 PYEHDDUXDUQJPO-XMMPIXPASA-N 474.557 4.090 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 223466247 HCPOBSPLSZETAQ-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(C)c1 223825213 NCFRLPSCKXPFKZ-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224613760 CXQYKRZFYHGIEZ-XZOQPEGZSA-N 456.527 4.453 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](c1ccccc1)c1cccc(C)c1 225029543 QYHLJTSYLDLOLY-DQEYMECFSA-N 466.603 4.454 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)c(Br)c1 225469501 CSQFVVGYCBAYDP-QGZVFWFLSA-N 461.400 4.332 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225521776 WYNVMKWHXNBSSW-RPBOFIJWSA-N 468.586 4.269 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1 226061435 ZLQZCHLZUUGZOH-UHFFFAOYSA-N 453.402 4.142 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CCN(C(=O)c4ccc(-n5cccn5)nc4)CC3)CO[C@H]21 257219181 DFWVHCMGWVCBFK-WIOPSUGQSA-N 488.588 4.447 0 40 JIAB CC(C)c1n[nH]c(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257287222 PPBBWKLZJJFPMV-KRWDZBQOSA-N 468.005 4.053 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(OC)c3)CC2=O)cc1 408615557 QPVBVRJSFCSZFJ-NRFANRHFSA-N 471.557 4.179 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C)CC2=O)cc1 408658027 KPHCKWSRTWKULG-IBGZPJMESA-N 474.513 4.331 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)Nc1ccccc1 408658262 IKKOCMMTBCBUOC-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)c1 409061004 BHNTUUWCMJQYDA-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 409170951 YIQSZWSPOURIGE-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(C)CCCN(C(=O)CC(C)C)c4ccccc4C3)n[nH]2)o1 643553760 FENFTRQBXJINRX-UHFFFAOYSA-N 477.609 4.335 0 40 JIAB CCCN1CCCCCOc2ccc(C(=O)N3CCN(CCOC)CC3)cc2Cc2cccc(c2)C1 643579568 AHTDPBSWESXERC-UHFFFAOYSA-N 493.692 4.456 0 40 JIAB Cc1cc(CN2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)ccc1F 1549166211 BJIIMGXXMUDSHN-VWLOTQADSA-N 463.597 4.349 0 40 JIAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)cn1)CCOc1cccc(c1)C2=O 2037980664 DCXTUZPRMZQYEM-GBXCKJPGSA-N 458.002 4.277 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccccc2F)CN(C)C(=O)c2cccc(c2)OCC1 2037988641 BRUWHARHHHZLFT-MUUNZHRXSA-N 481.612 4.344 0 40 JIAB CN(C[C@@H](COc1ccccc1)OC(=O)c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21 850025 WKNRGDRIHRKEBD-SFHVURJKSA-N 484.961 4.025 0 40 JIAB Cc1cccc(N(CC(=O)NC2CCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c1C 906595 FOKHMJAMABXGSO-UHFFFAOYSA-N 497.665 4.110 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 926725 GSCRUKLYFIGLDW-UHFFFAOYSA-N 472.593 4.458 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(CC(=O)NC4CCCCC4)c4ccccc4n23)cc1C 1325808 SVCAWXKWCQYUHQ-UHFFFAOYSA-N 490.633 4.481 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(OC)cc3)C2=O)cc1 2095172 DRKWHOMZRHSFNY-LITSAYRRSA-N 495.579 4.113 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 2182189 WKMXYIKYILIQNF-FBHQFGEZSA-N 496.679 4.242 0 40 JIAB COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 2405453 QRKPSYJWBOMCGF-UHFFFAOYSA-N 462.506 4.196 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccc2c(c1)OCCO2 2630463 IMMVRSGFMOHYHU-UHFFFAOYSA-N 473.510 4.409 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(S)nc3c2)cc1 3051926 JFHQNUGHFUQVFA-UHFFFAOYSA-N 465.962 4.326 0 40 JIAB COc1cccc(C2=N/C(=C/c3cc(Br)c(OC(C)=O)c(Br)c3)C(=O)O2)c1 3373278 KAHQONTXFGNIAI-LZYBPNLTSA-N 495.123 4.490 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccco1 4166856 YHPTWODUKVXOFN-UZUQRXQVSA-N 463.534 4.001 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078389 WVNRUYPSNYJRIN-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCc2cn3ccccc3n2)cc1 8761960 QUXWZAHWGZPISV-RUZDIDTESA-N 481.556 4.117 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 8839840 XMHJELJAQVQDOZ-HSZRJFAPSA-N 476.558 4.030 0 40 JIAB Cc1cc2oc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 8915289 WTMVAZJHAQPHBP-OAHLLOKOSA-N 480.369 4.238 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)CNC(=O)COc1ccccc1 8987946 IWHYFGAERDXIQV-UHFFFAOYSA-N 488.975 4.346 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccccc1Cl 9310535 ZRZRBVJMNRGQIT-FGGAIWKESA-N 481.017 4.359 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(c2ccc(O)cc2)CC1 9468941 HVCFDRHUVVHIAO-UHFFFAOYSA-N 483.597 4.352 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCS[C@@H]1c1ccccc1F 9580580 UWUQNKVCQGNAHW-SQHAQQRYSA-N 489.572 4.090 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9594902 NTCDWPJAOBAYGJ-SDNWHVSQSA-N 498.605 4.346 0 40 JIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9641798 FOEJSFPWJDWEGT-OAHLLOKOSA-N 497.602 4.122 0 40 JIAB Cc1cc(C)cc(NC(=O)CCc2nnc3n(Cc4ccc(F)cc4)c(=O)c4ccccc4n23)c1 9831425 IKIVUFYVGDLSOE-UHFFFAOYSA-N 469.520 4.420 0 40 JIAB O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1Cc1ccccc1 9883761 WPQIQQQPUCANII-UHFFFAOYSA-N 460.574 4.092 0 40 JIAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(C(=O)c3cccc(OC)c3)n2)c1 9948498 NSDPKELTNIGXAL-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)C3(Cc4nc5ccccc5s4)CCCCC3)nnc12 9962681 UEXOPCDTIGTPAU-UHFFFAOYSA-N 487.585 4.427 0 40 JIAB CC(C)(C)C(=O)Nc1cc2c(cc1C(=O)c1ccccc1I)OCCO2 10035050 KOZZAVYDVMXZJX-UHFFFAOYSA-N 465.287 4.278 0 40 JIAB CS(=O)(=O)NCCc1ccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1 10236001 AXICBLBUEPIPCE-UHFFFAOYSA-N 478.039 4.061 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCN3C(=O)COc4ccccc43)n2)cc1Br 10553955 YELYITSJDAVPPM-UHFFFAOYSA-N 488.363 4.335 0 40 JIAB COc1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 10848825 CJLMLVLFYYIFDQ-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB O=C(c1ccccc1OCc1ccc(F)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 11003856 OZOAUQGZIMUYJH-UHFFFAOYSA-N 486.540 4.081 0 40 JIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)CSc3ccc(NC(C)=O)cc3)n2)cc1 11453931 METYDKZPKKPBNR-UHFFFAOYSA-N 468.604 4.178 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 11614253 DCUOGAYSBORIQD-FQEVSTJZSA-N 463.515 4.418 0 40 JIAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3cccs3)n2)c2ccccc2)cc1 12470549 KTLGGWQEDXPCGP-HSZRJFAPSA-N 488.617 4.399 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CCCO3)ccc2C)cc1Br 12526351 FLMFMFNHFDEAOG-GOSISDBHSA-N 483.384 4.075 0 40 JIAB CNC(=O)c1ccc(CN(C)Cn2nc([C@H](C)N3CCCCC3)n(-c3ccccc3)c2=S)cc1 12554213 XKAUYSRDJSFUNU-FQEVSTJZSA-N 478.666 4.399 0 40 JIAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2-c2ccc(OC)c(Cl)c2)CC1 12590883 KXWIOBXACIUBDK-QGZVFWFLSA-N 486.041 4.241 0 40 JIAB CC(C)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O 12661535 FFOFTYSLCWUXBX-YHTFZOGOSA-N 487.637 4.436 0 40 JIAB biogenic CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2)cc1 12738842 FGARALGVTAZYHN-SANMLTNESA-N 493.629 4.453 0 40 JIAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1 12756674 KNXPZRYYWINKFQ-XZOQPEGZSA-N 458.002 4.056 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc([C@@H](C)O)c4)c(C)c13)CCC(C)(C)O2 12900907 VVCLVLXUSFSNMO-OAHLLOKOSA-N 451.519 4.448 0 40 JIAB biogenic Cc1ccc2oc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc(=O)c2c1 12977933 KNLDSEYGJJHHER-UHFFFAOYSA-N 452.816 4.484 0 40 JIAB CC(C)n1ncc2cc(NC(=O)[C@]34CCC(=O)N3c3ccccc3C(=O)N4Cc3ccccc3)cnc21 12986011 RRFWTHIPMLKCQX-NDEPHWFRSA-N 494.555 4.130 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13031989 ALJZVJTWGVSWAL-AREMUKBSSA-N 486.620 4.466 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)C2)c(C)c1 13085953 SMGOJZSETLYGNP-JOCHJYFZSA-N 454.578 4.495 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1=O 13112796 WOIRNTVXBCWIOJ-ZVDOUQERSA-N 483.634 4.192 0 40 JIAB Cc1ccc(-c2c(C)sc(NC(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 13144883 IMDMMHSHFQTNPS-ISARSNTHSA-N 457.548 4.414 0 40 JIAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2nccs2)c2ccc(C(C)C)cc2)cc1 13501632 VHHPQHMUPJJCPN-UHFFFAOYSA-N 494.617 4.343 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 13649607 NBAWZNQVRHNZDM-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1)S(C)(=O)=O 13679318 XSXXKOMXXARTNV-GOSISDBHSA-N 465.575 4.216 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13681109 VIIJNYMEPVDXRP-QSHMCURRSA-N 487.021 4.381 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](C(C)C)N[C@@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 15971843 XDHHNXATEBSGJO-READRUSDSA-N 457.958 4.086 0 40 JIAB CCCCOC(=O)[C@H](C)OP(=O)(O[C@H](C)C(=O)OCCCC)O[C@H](C)C(=O)OCCCC 16891787 ZGIIWZSNYWTICC-KURKYZTESA-N 482.507 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCCc2c(-c3ccccc3)[nH]c(N)nc2=O)c2ccccc2)cc1 17040422 JRGBCAPUHZYUJC-UHFFFAOYSA-N 474.586 4.156 0 40 JIAB COc1ccc(CCC(=O)Nc2cc(C)nn2-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)cc1 17135705 STCDCNDANWVMQA-UHFFFAOYSA-N 497.559 4.212 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@H](c1ccccc1OC)C(C(=O)Nc1cccnc1)=C(C)N2 17243741 LAYKXRNFPMNUNX-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20675643 RWBHRHZETBGQGY-GOTSBHOMSA-N 465.550 4.446 0 40 JIAB Cc1ccc([C@H](C)NC(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)cc1C 22373459 OLLBNKQIWBFJRC-IBGZPJMESA-N 450.608 4.048 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccc(F)cc2)cc1C 22536265 APYGYURXALRABX-HXUWFJFHSA-N 484.593 4.254 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 22539741 IXVIEEIMOHDBLI-IERDGZPVSA-N 490.984 4.255 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(Cl)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22784209 UTKVITNSCULJLO-HXUWFJFHSA-N 453.999 4.365 0 40 JIAB Cc1coc2cc3oc(=O)c(CCC(=O)NCC4(N5CCN(C)CC5)CCCCC4)c(C)c3cc12 22935562 RJJOXSGUHSRRTA-UHFFFAOYSA-N 479.621 4.155 0 40 JIAB CCOc1ccccc1N(C(=O)C1CCN(S(=O)(=O)CC)CC1)c1nc2ccccc2s1 26767946 QYQGVEPCNIHKCJ-UHFFFAOYSA-N 473.620 4.421 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Cn2cccn2)cc1)c1ccc(F)cc1 29229338 SXRXFHCQHKNXED-MHZLTWQESA-N 495.558 4.209 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2C[C@H](C(=O)NC)Oc3ccccc32)cc1 32857992 BTFBJZCIYOGECR-XMMPIXPASA-N 495.963 4.483 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1OC 32894875 JLGQPIHJQVLRAE-OFVILXPXSA-N 493.512 4.311 0 40 JIAB COc1cc([C@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 35806322 VNKCHUMFJCPYPJ-UDZXTKBFSA-N 468.594 4.328 0 40 JIAB biogenic COc1ccc(NC(=O)c2c(NC(=O)[C@@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)O)sc3c2CCC3)c(OC)c1 35897718 VXEMJIIGRZXVQO-LXPSQPKGSA-N 496.585 4.358 0 40 JIAB COc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3cccc(C)c3)ncc2Cl)cc1 41155452 SJLUKSFXFNZLGX-UHFFFAOYSA-N 485.009 4.176 0 40 JIAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c2c(c1=O)CCCC2 46027756 VOFSZXKJPUAJIU-UHFFFAOYSA-N 467.591 4.235 0 40 JIAB O=C(COc1ccc(Cl)cc1)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945466 ISCAUZAJSWUXKY-JOCHJYFZSA-N 457.933 4.131 0 40 JIAB CCOC(=O)c1c(NC(=O)CN[C@@H](c2ccc(CC)cc2)C(C)C)sc(C(=O)NC)c1C 57318494 CSGZKBBSGBZXII-HXUWFJFHSA-N 459.612 4.081 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1 57608099 ZNGPPYBQOKQBSD-DEOSSOPVSA-N 483.576 4.358 0 40 JIAB COc1ccc(CC(=O)N2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)cc1 57774695 PBKOKQOVQPPQKE-INIZCTEOSA-N 459.468 4.208 0 40 JIAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)NC1CCN(Cc2ccccn2)CC1 58008750 CDXQLSOVENJEGP-UHFFFAOYSA-N 456.999 4.473 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CN2CCC[C@H]2[C@H]2CCCN(Cc3ccccc3)C2)CC1 58027758 YJRMUQWVGCWAGH-XCZPVHLTSA-N 488.676 4.240 0 40 JIAB Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ccc(CN2CCC[C@@H](C(N)=O)C2)cc1 58323229 FXBGRWYWRSZKDJ-GOSISDBHSA-N 452.555 4.207 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)N[C@@H](C)c1ccc(S(=O)(=O)N(CC)CC)cc1 58328565 FWLYSATVWAQMKT-FQEVSTJZSA-N 474.671 4.119 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985994 XIWYDYDRFNBVFP-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCCc4cccnc4)cc32)n1 96156495 OOTADKOOPWFZLX-XMMPIXPASA-N 480.572 4.019 0 40 JIAB COc1ccc(N2C(=O)C3=C(C(c4ccc(Cl)cc4)=NCCN3)[C@@H]2c2ccc(O)cc2)cc1 96300324 SXQOGCWHFGKXDK-VWLOTQADSA-N 459.933 4.489 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc1 96347463 ORBFUXUDXVOYBG-UHFFFAOYSA-N 466.497 4.127 0 40 JIAB CC[C@@H](C)N1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 101479919 VXQBLUYFLVLSSJ-PAXKHVFLSA-N 479.374 4.316 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 102162347 ZQIWBQZATGLITM-QTCFTZFRSA-N 490.600 4.050 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)c1 107722807 WZYIYSKFRPQQPL-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)/C(=C/c3cccnc3)C(=O)Nc3ccc(Cl)cc3)CC2)cc1 215733643 OHWOVSWGZFNQCM-KOEQRZSOSA-N 488.975 4.309 0 40 JIAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222541257 QAWMAKGEQDNWSV-MRXNPFEDSA-N 471.406 4.061 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 222850841 OCUNMEPOBMVAPO-XMMPIXPASA-N 468.575 4.458 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223092331 KEISABXLFYEOKN-HXUWFJFHSA-N 461.400 4.307 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1 223317351 KILDOLPBERVONI-XMMPIXPASA-N 450.966 4.495 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 223689730 YMICFAYUJVRUQC-DEOSSOPVSA-N 456.583 4.115 0 40 JIAB COc1cc(OC)c(NC(=O)Nc2cnc(N3CCN(c4ccccc4)CC3)nc2)cc1Cl 224268318 XYQUSBJGULSUGH-UHFFFAOYSA-N 468.945 4.118 0 40 JIAB CSc1ccc(S(=O)(=O)N[C@H](C)COc2ccc(C)c(C)c2)cc1NC(=O)C(C)C 224504580 YHAWCXPIXZFLJV-QGZVFWFLSA-N 450.626 4.366 0 40 JIAB CN(c1ccccc1C(=O)NCc1ccccc1CN1CCCCC1)S(=O)(=O)c1ccccc1 224820195 OVVKDOBBJNTTAK-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225412006 IEZAWFPENAIXER-DEOSSOPVSA-N 456.583 4.196 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1OC 225619764 SYWFUHIMVHGDJS-JOCHJYFZSA-N 466.965 4.114 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1F 225641285 LDRHLRUADBAIAJ-QFIPXVFZSA-N 454.929 4.244 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)CC(C)(C)CC(=O)O)CC2)C[C@H]1Cc1cccc(F)c1 257286254 PKXLNHUDSGIKFS-OAQYLSRUSA-N 460.590 4.125 0 40 JIAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2cc(F)cc(F)c2)CC1)N1CCOCC1 257323372 WJXCUOIXPXZDIU-UHFFFAOYSA-N 492.950 4.169 0 40 JIAB Cn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1cc(Br)ccc1O 408543214 NRDZCTWKWCJPLS-UHFFFAOYSA-N 477.428 4.127 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@@H]21 408672995 WBCSIFJTSUFIEH-FLBJFFONSA-N 478.932 4.000 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 409060087 SMPLBDLMPDLEPA-IZONXCODSA-O 499.374 4.027 0 40 JIAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409144250 JNLRLJWNEQOLNW-LKGVNHGVSA-N 463.559 4.145 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409159250 VLZQYUVMQWFFMS-UHFFFAOYSA-N 478.405 4.195 0 40 JIAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC 409211427 JDJFLYAEYOMROR-OUZNOSRWSA-N 472.357 4.234 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccc(F)cc3)CCO2)ccc1Cl 585285660 LXTQTYKMMUCDSL-AREMUKBSSA-N 488.987 4.480 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)Cc2ccc(F)cc2)Cc2ccccc21 643550934 KRKMKXDAYZOGMX-UHFFFAOYSA-N 488.607 4.441 0 40 JIAB C[C@H]1C[C@@H]2[C@@H](CC(=O)N2C2CCCCC2)[C@@H]1CNS(=O)(=O)c1cccc(C(F)(F)F)c1 1775964371 KZOUKCNCWPDGGV-VVHHDAOASA-N 458.546 4.190 0 40 JIAB biogenic,in-vitro O=C(O)CN(Cc1ccc(Br)cc1F)C(=O)c1ccc(Cc2ccc(F)cc2)nc1 2037872722 FFPYZEFEYGZSRZ-UHFFFAOYSA-N 475.289 4.440 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 666062 FHVFIWZZDIBONV-HXUWFJFHSA-N 457.530 4.007 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c12 913674 WJOCIGPKPBACCZ-UHFFFAOYSA-N 450.535 4.409 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc4ccccc34)n2C)c1 916609 KNXLLDOZQGJBRA-UHFFFAOYSA-N 462.531 4.065 0 40 JIAB CCCCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 1595473 WGSMRXCWYQHBDJ-FQEVSTJZSA-N 454.567 4.465 0 40 JIAB biogenic CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)cc12 1926348 OBAWAGMBMALMBU-UHFFFAOYSA-N 464.499 4.462 0 40 JIAB Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)c1C 2692134 GFTFVOYGLPCQFF-UHFFFAOYSA-N 471.604 4.486 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2cccc(C(=O)O)c2)nc2ccccc2c1=O 3325210 VYMYIJYSGHHGEI-UHFFFAOYSA-N 475.526 4.132 0 40 JIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3389804 ZHJYANHMPUBKML-UHFFFAOYSA-N 454.470 4.044 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N1CCN(C(=O)c2ccco2)CC1 3500942 ZZRIPCVDRXWDBO-UHFFFAOYSA-N 476.533 4.106 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 8791064 VAIKMUSEBVTDCK-KLJDGLGGSA-N 498.627 4.228 0 40 JIAB biogenic CSc1ccccc1NC(=O)CN(C)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 8855770 LBBMVGQVLISYLH-UHFFFAOYSA-N 457.559 4.367 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1CCC1=CCCCC1 8899033 ROPSOZSFFMMRTP-HHHXNRCGSA-N 461.562 4.408 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N1CCc2ccccc21 9083332 UWZVUAXEFRWUEN-SFHVURJKSA-N 493.585 4.038 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc(N2CCCC2=O)cc1 9217828 UFKGXFZFCHVNPO-UHFFFAOYSA-N 469.570 4.490 0 40 JIAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(N2CCCC2=O)cc1 9255626 GLLTVHUPLCIEQZ-UHFFFAOYSA-N 456.955 4.149 0 40 JIAB O=C(CCCOc1cccc(Br)c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9284964 BNRVLKOUAIJCAZ-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9338065 ZCJFFZBEYBTKCI-KJYSMBHJSA-N 456.590 4.296 0 40 JIAB COc1cc(-c2nnc3n2N=C(c2cccc(Br)c2)CS3)cc(OC)c1OC 9457353 BOKHRGVZUQVNCP-UHFFFAOYSA-N 461.341 4.092 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9510125 CGGXOVWUFNAMLQ-UHFFFAOYSA-N 496.608 4.203 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccco2)sc2c1CCCC2 9550127 VDOBGWLIEZAIIY-UHFFFAOYSA-N 493.614 4.356 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(CN4CCCC4)cc3)c2c1C 9723857 AARYNVBNIGICPD-UHFFFAOYSA-N 451.640 4.348 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9729658 GOMBSRKSGOTCGI-UHFFFAOYSA-N 490.585 4.498 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)c2C)no1 9798004 FXOMHTGAEZMOPI-UHFFFAOYSA-N 496.567 4.349 0 40 JIAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)c2nccn2C)c1 9883249 HVCXJQSYIYKBNA-QFIPXVFZSA-N 471.623 4.420 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1ccccc12 9969945 UKLJUIQCQPKUFP-UHFFFAOYSA-N 493.932 4.105 0 40 JIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9986309 UUDFFLKPGMIJCC-UHFFFAOYSA-N 474.460 4.401 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 10440930 IBZWANHYVBYGQO-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1OCC 10543973 NKXTZGFYHMNCQV-CYBMUJFWSA-N 458.374 4.295 0 40 JIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1 11079388 KDSYHPSSNVBBGQ-UHFFFAOYSA-N 481.549 4.068 0 40 JIAB Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)cc1 12152779 JNYWITQJKRTNLB-UHFFFAOYSA-N 457.549 4.295 0 40 JIAB O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(Br)c1)c1ccc(F)cc1 12605614 PLNCMFKKYUNHIF-UHFFFAOYSA-N 485.356 4.190 0 40 JIAB O=C(c1sc2ccccc2c1Cl)N(CCCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 12645698 NLZMNCOYDPEKSC-UHFFFAOYSA-N 484.961 4.192 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 12660520 BRHCYBCSCYNYAA-KQWJERSKSA-N 473.566 4.269 0 40 JIAB biogenic CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)O2 12897704 BLNNVFZLFFZBQQ-MEDUHNTESA-N 482.389 4.203 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1OC 12980915 FSWDGZMMUWJERB-UHFFFAOYSA-N 468.575 4.191 0 40 JIAB O=C(COc1ccc(F)cc1)Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 13368444 VJIRKWIPJHHBCI-UHFFFAOYSA-N 479.533 4.370 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500731 OSHLAGXWYLTDRF-UNMCSNQZSA-N 452.603 4.100 0 40 JIAB CCC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cccc(C)c2[nH]c1=O 13501010 ZSJKJSCMOCUSGO-JOCHJYFZSA-N 452.603 4.054 0 40 JIAB Cc1cc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)c(C)n1S(=O)(=O)c1ccccc1 13586042 WWFFKGCIAPOSPC-UHFFFAOYSA-N 480.611 4.410 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)CC1 13670305 MAKIQJUBLCHDLG-SANMLTNESA-N 451.636 4.313 0 40 JIAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 13679118 NCHJYCIVNZXVMR-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB CSc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681555 OBGLGYZPAJEYHD-OAQYLSRUSA-N 454.573 4.145 0 40 JIAB CCOC(=O)C1=C(CN2CCC[C@@H](C(F)(F)F)C2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 14075194 ZUAYHBPOZGQAPA-OXQOHEQNSA-N 451.489 4.007 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)c1 14152758 NJRMRDRMTOKIHD-UHFFFAOYSA-N 468.318 4.473 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 14244674 DDDNTJGDBHGFLB-QHCPKHFHSA-N 487.556 4.494 0 40 JIAB c1ccc(-n2nnnc2S[C@H]2CC[C@H]3S[C@@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1 15023619 VMRLHDCNFOYACF-WTGUMLROSA-N 494.675 4.318 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CSc3nc4c(cnn4-c4ccccc4)c(=O)[nH]3)ccc2c1 19314758 SAULZVPHGPKRBB-UHFFFAOYSA-N 485.569 4.021 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1C 20008695 IQUMKQDZYCFWEY-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 20454402 CXWCKLPKKNKGJU-GAJHUEQPSA-N 470.978 4.482 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20676456 HRBBXFHEUHOABN-NDEPHWFRSA-N 499.567 4.419 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1OCC 20790714 KSPGGNNGVUFWEA-UHFFFAOYSA-N 476.529 4.063 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2c1 21267153 KQFUZWRIPUKGLB-UHFFFAOYSA-N 464.513 4.475 0 40 JIAB Cc1cc(-c2ccc(=O)[nH]n2)cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1C 21718458 TVRHTNBNQMYYII-UHFFFAOYSA-N 459.571 4.445 0 40 JIAB COc1ccccc1-c1cc(C(F)(F)F)n2ncc(C(=O)OCCc3c(C)noc3C)c2n1 21788966 UXONHNQZBSIYKO-UHFFFAOYSA-N 460.412 4.428 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 22518073 ZMFKYRJWVKEFBU-UHFFFAOYSA-N 496.770 4.316 0 40 JIAB CC(C)(C)c1cc(NC(=O)CN2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)on1 25355583 YVBGXZOQMJESFZ-UHFFFAOYSA-N 459.900 4.190 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCOCC1 26117355 PYKMHCCNZFMNAZ-UHFFFAOYSA-N 498.626 4.261 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)c3cc4c(c(OC)c3)O[C@@H](C)C4)n2)cc1 28714800 LKBINGXQPXOPRE-INIZCTEOSA-N 451.523 4.220 0 40 JIAB Cc1cc(NC(=O)CCN2C(=O)c3ccccc3N3C(=O)CC[C@@]23C)ccc1Br 29753862 PDZBVHPWTMGRTA-QFIPXVFZSA-N 456.340 4.085 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 29812898 KETWVPOENFQFRW-VWLOTQADSA-N 461.587 4.429 0 40 JIAB CCCN(Cc1ccccc1)C(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C 30032437 UMJLIYFYZZVQMC-UHFFFAOYSA-N 482.650 4.119 0 40 JIAB O=C(O)[C@H](c1c(-c2ccccc2)[nH]c2ccccc12)N1CCN(c2ncc(Br)cn2)CC1 32088836 KOGQEGBJQPAAIU-QFIPXVFZSA-N 492.377 4.335 0 40 JIAB O=C(CSc1nnnn1C[C@H]1CCCO1)c1ccc(-c2ccc(Br)cc2)cc1 32828880 SNVAVQGVCIESGU-GOSISDBHSA-N 459.369 4.257 0 40 JIAB CC(C)c1nnc(NC(=O)CSc2nnc(COc3ccccc3F)n2-c2ccccc2)o1 32831964 NNXYMAQHSCRYHV-UHFFFAOYSA-N 468.514 4.223 0 40 JIAB CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)c2ccccc2SCc2nc(C)no2)cc1 32832443 DECKHDJYGKMDLV-UHFFFAOYSA-N 462.535 4.375 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)C12CC3CC(CC(C3)C1)C2 46555025 SEEZOVBUMUSTQI-HNVJMHORSA-N 481.058 4.132 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)N[C@@H](CC(C)C)c2nc3ccccc3[nH]2)(c2ccccc2)CC1 49590105 BDGUJVMRKLGMCL-QHCPKHFHSA-N 482.650 4.150 0 40 JIAB Cc1ccc(Nc2nc(N)nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1C 54147132 DDNVINLYAPMHTF-UHFFFAOYSA-N 457.504 4.155 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)c(C)c1 57493039 OUACFBZKWLFAPC-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2COc2ccccc2)CC1)Nc1ccccc1Cl 58160649 OHGQEPQEEAXSPT-UHFFFAOYSA-N 463.965 4.316 0 40 JIAB CCCCN(C)CC1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 59394389 YABIQKMYSSBSHD-UHFFFAOYSA-N 457.928 4.248 0 40 JIAB COc1cc(/C=C/C(=O)N[C@H](C(=O)O)C(C)C)cc(Br)c1OCc1ccccc1 62715007 JCNQCUARCOXFAS-XTXLJPNXSA-N 462.340 4.275 0 40 JIAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(O)c(OC)c2)c1 96115127 HYQUMAOVLKJQBG-QPPBQGQZSA-N 459.454 4.047 0 40 JIAB biogenic CCOc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCC(=O)Nc1ccccc1 97987582 FBIOARJNUXVSKP-RCCKNPSSSA-N 472.497 4.456 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1OC 100818595 VDEQZKIRUVRZCX-WELLZUMNSA-N 494.547 4.285 0 40 JIAB O=C1[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 103535744 CDVYKAWKMMLYKS-PZJWPPBQSA-N 464.294 4.371 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)cc(C)c1Br 139041073 XRPDTQLVVZUQCJ-UHFFFAOYSA-N 473.245 4.362 0 40 JIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 205714391 XJMIMJKMOKKNNI-YBFXNURJSA-N 488.949 4.345 0 40 JIAB Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 208205464 YDOSEDYDFVVGHF-BBNYHPGRSA-N 462.590 4.080 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c1OCC(=O)O 215126473 IIBYMHWAOOQLLR-FRKPEAEDSA-N 451.859 4.188 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216341281 YPOUSSNZYOHYQX-SFHVURJKSA-N 454.514 4.319 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 216389657 WCFKNFQWILEZFF-UHFFFAOYSA-N 452.576 4.242 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222924284 VJKQEYRLXJWEIG-HSZRJFAPSA-N 457.574 4.175 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c2ccccc2O1 222968488 GLXFAFFFJNTKGK-JOCHJYFZSA-N 474.623 4.440 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 223491906 YREWZDIEGYNDQP-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB C[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223722940 VLCHXUPWIUBQOJ-INIZCTEOSA-N 486.556 4.353 0 40 JIAB O=C(CCSc1ccc(Cl)cc1)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224356476 TZOJPZSOGMLKQK-UHFFFAOYSA-N 483.055 4.192 0 40 JIAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 224361417 ZJLMPMSQAWVFFI-UHFFFAOYSA-N 479.042 4.030 0 40 JIAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccc(Cl)cc2)S1(=O)=O 224566922 PULQYEZSROUNGB-UHFFFAOYSA-N 452.963 4.238 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)c(OC)c1 224798169 CLNVLGAQBUFJKG-RPWUZVMVSA-N 457.559 4.462 0 40 JIAB CCOc1ccc(C(=O)NCc2ccccc2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224809838 ZEHZXNRFIUCSKX-UHFFFAOYSA-N 472.994 4.489 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)c1 224889210 ZEJYSDLZIXIHJZ-UHFFFAOYSA-N 460.502 4.330 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 225030444 AOPDUDSIGQCQJK-GOSISDBHSA-N 491.426 4.397 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(C)c1)S(C)(=O)=O 225855507 LRZVGGBSILAVLO-QGZVFWFLSA-N 465.000 4.350 0 40 JIAB CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)C[C@@H]1O 255264534 SIBYGGBNBRCVQI-IJVMNDNKSA-N 490.725 4.055 0 40 JIAB biogenic,in-vitro CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)c3ccc(-c4cnn(C)c4)nc3)C2)n1 257262541 LLVUSXOEZQQJSQ-NRFANRHFSA-N 467.577 4.025 0 40 JIAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 257288288 PTPPLYUYVMQAGK-UHFFFAOYSA-N 491.824 4.372 0 40 JIAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 257292605 QMGQZWXXMYBPAS-GOSISDBHSA-N 462.525 4.323 0 40 JIAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCCC2 260842781 XDIRNUQFTXZOPD-NIYFSFCBSA-N 476.598 4.399 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)N[C@H](C)c4ccccc4)CC3=O)cc2)cc1 408656624 NOTXPZUHXXFHBZ-TZIWHRDSSA-N 488.540 4.261 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)ccc1N1C(=O)CCCC1=O 408673718 XSJQAJIPMPVIJY-LJQANCHMSA-N 456.498 4.150 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1O 409329835 HGVAXKJGUUBCPX-LICLKQGHSA-N 477.336 4.228 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C 409356681 NLBLTBPVIPWSIO-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H]3CCN(c4ccc(F)cc4)C3)cc2)c1 512128686 HLEPRAGCNWTTJV-HXUWFJFHSA-N 481.593 4.500 0 40 JIAB CC(=O)NCCCOc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1 585280258 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SAVFIIUZNFVCEL-SANMLTNESA-N 483.503 4.254 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2 2206655 WQGLSQRUQKYCFI-UHFFFAOYSA-N 479.949 4.485 0 40 JIAB CCCCCCc1nc(SCC(=O)c2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(CCC)c2n1 3408473 IZRFCKRKZWXTRJ-UHFFFAOYSA-N 493.633 4.479 0 40 JIAB COCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2sc3c(c2c1=O)CCC3 6904601 ITYUEINHSPTFDB-UHFFFAOYSA-N 494.038 4.376 0 40 JIAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)coc2c1 8606744 PSKKBVUXFHCYPF-UHFFFAOYSA-N 464.547 4.438 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)ccc1-c1cc2ccccc2oc1=O 8896186 NNBBKSDRACZUKM-UHFFFAOYSA-N 488.521 4.367 0 40 JIAB CCOC(=O)c1cccc(NS(=O)(=O)c2c(-c3ccc(C)cc3)csc2C(=O)OC)c1 9002290 SJEYWTQRGMVEKW-UHFFFAOYSA-N 459.545 4.488 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(NCc3ccc(S(=O)(=O)N4CCCCC4)s3)c2c1C 9335640 ZMEVCWPXRHHFKF-UHFFFAOYSA-N 494.664 4.333 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccccc3F)scc12 9381492 CIFKOOZKVRASMF-UHFFFAOYSA-N 455.442 4.154 0 40 JIAB Cc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)NCc1ccccc1 9386862 REPXOBNDIIIETM-UHFFFAOYSA-N 465.600 4.355 0 40 JIAB CCCCCC(=O)NN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccccc1 9428610 GOWWGYDDTXHGGZ-LJQANCHMSA-N 472.998 4.282 0 40 JIAB COc1ccc(CN(C(=O)Cn2c(C)nc3ccccc3c2=O)[C@H](C)Cc2cccs2)cc1 9448511 XJYRWWILJPMGME-GOSISDBHSA-N 461.587 4.435 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 9490987 NXTRNTCSVRCZKC-UHFFFAOYSA-N 490.603 4.429 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1Cc1ccccc1 9512624 YFCSBGKVYQDUOD-UHFFFAOYSA-N 460.515 4.201 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)Nc1cc(Cl)cc(Cl)c1 9516208 WPHQBVMVYWXDRC-ZDUSSCGKSA-N 491.404 4.211 0 40 JIAB O=C(CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)Nc1ccc(F)c(Cl)c1 9545819 IDBUFLUUFJEUID-XMMPIXPASA-N 451.885 4.108 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1 9549266 XXHUFKJXCHXFNF-UHFFFAOYSA-N 459.531 4.259 0 40 JIAB Cc1ccc(I)c(NS(=O)(=O)c2cccc(NC(=O)c3ccccn3)c2)c1 9588675 JBLRDWBOWGPJSK-UHFFFAOYSA-N 493.326 4.048 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)s2)c1 9616771 FWBBNPHFNMXLJN-UHFFFAOYSA-N 489.648 4.105 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 9666064 RTKFLQVVRGHAPW-DEOSSOPVSA-N 485.613 4.355 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1C 9857167 QKHIWLGGXNPSMM-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB CC[C@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9862802 DOOPEVDFOQEKHI-AREMUKBSSA-N 476.602 4.168 0 40 JIAB Cc1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1 9949033 TXGJVQDPABEBEU-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1 9963884 BUMTUHGUUQUIDH-UHFFFAOYSA-N 467.909 4.110 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)c3c[nH]c4ccccc34)cc2)c1 10787238 MSIRYULINQYTDZ-UHFFFAOYSA-N 458.470 4.234 0 40 JIAB COc1cc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 10850034 ANVLCBNGUAXVLL-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB COc1ccc(C)cc1-n1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nnc1-c1cccs1 12544245 TZCIEHZPIQIVBY-HOTGVXAUSA-N 458.609 4.089 0 40 JIAB Cn1/c(=N/C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)sc2ccccc21 12547077 IIMSXRFSFACJHD-BZZOAKBMSA-N 484.002 4.386 0 40 JIAB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=S)N[C@@H]1c1cc(OC)c(OC)cc1OC 12554409 KJOBLZLHUVZWER-JOCHJYFZSA-N 456.564 4.212 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2C)cc1S(=O)(=O)N1CCCCCC1 12558698 HLUCWIMVDJIREP-UHFFFAOYSA-N 471.623 4.421 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(-n4nc(C)cc4C)n3N)ccc21 12732667 DMXSYRWAXYNIES-MRXNPFEDSA-N 474.594 4.042 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)c1 12797218 KOKMNATUEJCDLY-GOSISDBHSA-N 458.971 4.268 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 13031692 ACTFQDUNBKJJMA-UHFFFAOYSA-N 473.591 4.423 0 40 JIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@@H]2c2cccs2)cc1 13121566 FBFSGTIRQHZGRH-CJFMBICVSA-N 486.597 4.436 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)c2c1C 13134810 VWJPPJZFJGIWNR-GFCCVEGCSA-N 473.576 4.011 0 40 JIAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)c3ccc(Cl)cc3)c2cc1OC 13634559 XZIKTQPLOULGJF-UHFFFAOYSA-N 485.323 4.359 0 40 JIAB COc1cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccc(F)cc1 14011455 XXJMXNUINAUKGC-XKZIYDEJSA-N 489.503 4.253 0 40 JIAB COc1cc(CN[C@@H](C)c2nnc3ccccn23)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 15594148 ZFHLCNHHOUJFMG-HNNXBMFYSA-N 483.931 4.399 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)CC2=O)c1C 16044001 VNKAOZINNLKMRM-QFIPXVFZSA-N 491.613 4.116 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1cc2ccccc2o1 16472487 HFZGICGDUGBJHG-UHFFFAOYSA-N 483.590 4.086 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902818 JSKYVVYVVDLZGE-RXVVDRJESA-N 475.520 4.144 0 40 JIAB CCSc1nc2n(n1)[C@H](c1cc(OC)c(O)c(OC)c1)C(C(=O)Nc1ccccc1C)=C(C)N2 17316819 FFIVIFPYBWJJBM-HXUWFJFHSA-N 481.578 4.349 0 40 JIAB CCn1c(COC(=O)c2sc(-c3cccs3)nc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 17831246 KOIOFMCPPUAOTR-UHFFFAOYSA-N 490.632 4.157 0 40 JIAB COCCN(Cc1ccccc1)C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 19294687 KDVFRJJYIXRIBI-UHFFFAOYSA-N 486.041 4.288 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010495 ITKGTCZMHYKSOI-LJQANCHMSA-N 474.623 4.213 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 20018634 JPZYJDSDOQLTMT-SFHVURJKSA-N 474.623 4.105 0 40 JIAB CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4 20083099 WFIOOYSETOLNRQ-UHFFFAOYSA-N 473.627 4.434 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccc(F)cc1 20245206 HJMQZTYEKSSBOU-UHFFFAOYSA-N 473.595 4.370 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc1O 21882733 HZXRMPXOXHKYDB-CQSZACIVSA-N 497.577 4.038 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232829 YIYSJXAUBQNOAU-FQEVSTJZSA-N 484.593 4.308 0 40 JIAB 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O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc(Cl)cc1 32125349 INPSLELZGAYUOO-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088688 FMPBITFGQTVYNO-MRXNPFEDSA-N 463.559 4.273 0 40 JIAB O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)N1CCN(c2ccccc2)CC1 33174833 IACWKVOPSLXQQE-UHFFFAOYSA-N 453.999 4.183 0 40 JIAB COc1ccc2c(c1)c1nc(SCC(=O)Nc3cc(Cl)ccc3C)n(C)c(=O)c1n2C 33287630 KWBHHYHXLCSMOO-UHFFFAOYSA-N 456.955 4.126 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 33326650 JBKZEBQJIXUVQK-SFHVURJKSA-N 489.999 4.043 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)c(C)c1 33614242 ROUGIJVVVREHRG-QGZVFWFLSA-N 465.413 4.414 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCCCc2nc3ccccc3s2)CC1 35361577 JREAHISZYGLHOW-UHFFFAOYSA-N 464.635 4.409 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1 35362536 JYVNEQHJQPFBCU-UHFFFAOYSA-N 479.584 4.256 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(Cc3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 38487318 RAGOCUHNIAXAHW-UHFFFAOYSA-N 458.905 4.272 0 40 JIAB O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 40074005 MXIVAOJXLUDSGE-LJQANCHMSA-N 471.348 4.225 0 40 JIAB CCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 44803723 WPYSZAPFVLYMLR-LJQANCHMSA-N 480.012 4.247 0 40 JIAB CCOc1ccc(NC(=O)CN[C@H](C)c2cccc3ccccc23)cc1S(=O)(=O)N1CCCC1 57290278 XKVARVVHFDMKQJ-LJQANCHMSA-N 481.618 4.312 0 40 JIAB CCCc1nnc2c(=O)n(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3n12 57522638 XXFPPMNGLYPTSP-UHFFFAOYSA-N 463.847 4.308 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)Cn2cc(-c3ccccc3)c3ncn(CC)c(=O)c32)c1 65113370 CAKQAQCHZKWZNN-UHFFFAOYSA-N 460.534 4.321 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2c(=O)n1Cc1ccccc1 67341549 XESMWRAWDNLWFM-UHFFFAOYSA-N 475.302 4.218 0 40 JIAB O=C(NCCNc1cnn(-c2ccc(F)cc2F)c(=O)c1Cl)c1ccc(C(F)(F)F)cc1 68716959 HFYNTYAEEIFEKT-UHFFFAOYSA-N 472.801 4.025 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OCC2CC2)nc1)c1ccc(Cl)cc1 71850280 SJDDLQHGZOZABD-QHCPKHFHSA-N 463.965 4.181 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 89941459 WEKMRWBFPONRIR-DLBZAZTESA-N 482.533 4.150 0 40 JIAB CCOC(=O)Nc1cccc(C(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)c1 96912015 ATSIJXYAYBDZHN-LDADJPATSA-N 473.938 4.375 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(OC)OC)cc1 101203060 TZOFGBODFLLKRK-CMKMFDCUSA-N 465.160 4.015 0 40 JIAB CCn1c(-c2cc(OC)ccc2OC)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 101375734 XIQBSVGCZWALSJ-IZHYLOQSSA-N 450.564 4.284 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@@H]2CCN([C@H](C)c3ccccc3)C2)cc1 106630816 CNGNXQSTBLAJST-MIZPHKNDSA-N 457.640 4.061 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 108018854 ILVJDNGNBFAOOB-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C 113560433 UHXGWGDLZPTNPY-FDFHNCONSA-N 478.570 4.333 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc2ccccc2c1 222779779 IJFKZMIUBPWTOU-UHFFFAOYSA-N 452.576 4.199 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1C 223472225 LSYPQUBSYICINS-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)c3ccc(Br)s3)n2)cc1 223575264 RYAIMVDKJHSZTE-UHFFFAOYSA-N 456.387 4.337 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 224069763 SLPNBWSUAIREAT-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224070261 LDXUAWVLRMNBQP-IBGZPJMESA-N 468.594 4.121 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl 224124700 XHMOLTNIOWDXJX-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 224694419 PWZNBTJTBOSDMI-QHCPKHFHSA-N 498.023 4.296 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc2ccccc2c1Br 225433499 JRCZAMVBJWDNHB-HNNXBMFYSA-N 473.342 4.284 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 226060587 HFRNSDMOOHGDRC-UHFFFAOYSA-N 473.820 4.374 0 40 JIAB CC(C)(Oc1ccc(Br)cc1)C(=O)NC(=S)Nc1cccc(/C=C/C(=O)O)c1 226323370 FROHOYGOLFGNNN-IZZDOVSWSA-N 463.353 4.218 0 40 JIAB NC(=O)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(F)cc2)n(CCc2ccccc2)n1 257204733 AWBMTNKHVQHFEH-UHFFFAOYSA-N 473.504 4.090 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4ncccc34)C2)cn1 257269099 MOOPXHVMGUKQBV-FQEVSTJZSA-N 454.530 4.457 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)CCOCC2)c1 257317338 VJJDZXCPIPFOEH-RBJSKKJNSA-N 464.581 4.156 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 260767440 OLMPYMMCNIUPRA-PGRDOPGGSA-N 493.025 4.456 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl 260914857 BTHFPFITSRBIHE-MRXNPFEDSA-N 465.015 4.261 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1 408616505 ZHRKBNPPPSXONT-IBGZPJMESA-N 475.520 4.146 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)ccc5C)C4)c3)C(=O)[C@@H]2C1 408639336 FTGAHKPNDRQLSP-AJSBUHFISA-N 472.541 4.108 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660095 LGWQFXIOXVBXCJ-FCEUIQTBSA-N 474.557 4.250 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cc(C)ccc2C)cc1 408665364 LNMZZNUWEMGCPW-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408678311 FJSVWECGZVVPPY-NRFANRHFSA-N 470.547 4.301 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 409028019 YZBMFRQGHFEUHO-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)NCCc2ccccc2)n1C 409344109 JHSVQRDRHNAHIP-CQSZACIVSA-N 492.432 4.064 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1C 409363305 VMVFOSLTLKCQIR-DCGLDWPTSA-N 484.453 4.400 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 409393027 UYCMVRKLKNUUBI-UHFFFAOYSA-N 484.961 4.312 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1ccnc1C 585272707 VPBOPEQRJBWBKZ-UHFFFAOYSA-N 479.621 4.302 0 40 JIAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 605822546 JIUILXIUOXTHCP-JIQLLMHVSA-N 483.990 4.078 0 40 JIAB CC(C)(C)c1ccccc1OCC(=O)N1CCC2(CC1)CO[C@@H]([C@@]1(C)CC[C@H](C(C)(C)O)O1)C2 2037850100 VEGYWHBTFYYXOG-AZSVPQILSA-N 473.654 4.469 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)sc2c1CCC2 723995 VDJZBDFRZNGHBA-UHFFFAOYSA-N 452.561 4.259 0 40 JIAB COc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 874784 GLOLZLKDKBMVPM-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OC 906557 CXQUQJGCPQWMGD-UHFFFAOYSA-N 460.581 4.073 0 40 JIAB O=C(CN1CCC(n2cnc3cc(F)ccc32)CC1)Nc1cccc(I)c1 1371017 NFKNVODXEXSBFH-UHFFFAOYSA-N 478.309 4.056 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1C 2057477 KEAFFWMGIPHANE-BKUYFWCQSA-N 475.526 4.467 0 40 JIAB O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1 2329494 XKWLCZXCQRTPGR-UHFFFAOYSA-N 456.453 4.474 0 40 JIAB CN1CCN(c2ccc(NC(=S)NC(=O)C(C)(c3ccccc3)c3ccccc3)cc2)CC1 2422043 QNFWXYUHZBTGGL-UHFFFAOYSA-N 458.631 4.258 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)N1CN(CCc2ccccc2)c2nc3ccccc3nc21 2422998 XMRODRYGBQXVSJ-UHFFFAOYSA-N 450.951 4.499 0 40 JIAB CCn1nc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2c1=O 2625240 ZXBXIDJJRPPBHG-UHFFFAOYSA-N 457.511 4.403 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3336098 JHJJQFOUJJPWLT-HXUWFJFHSA-N 464.587 4.485 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc12 3373519 NETDVTRFYUOCAX-UHFFFAOYSA-N 469.799 4.334 0 40 JIAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(F)cc2)cc1 3654332 JZNBDBVEPQPYEX-UHFFFAOYSA-N 459.476 4.038 0 40 JIAB CC(=O)O[C@@H]1CC[C@](C)(O)[C@H](CC[C@](C)(O)CCOc2ccc3ccc(=O)oc3c2)C1(C)C 5222608 YACCLBYDBDVLGC-PWGHIRGTSA-N 460.567 4.212 0 40 JIAB biogenic COC(=O)c1sc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 8683924 LUFFHHWOBPCABN-OAHLLOKOSA-N 472.588 4.361 0 40 JIAB aggregator O=C(CSc1nnc(C2CC2)n1-c1ccccc1)NC(=O)NC12CC3CC(CC(C3)C1)C2 8710682 HMCXTNYLLLVYNI-UHFFFAOYSA-N 451.596 4.031 0 40 JIAB COc1ccc(CCN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 8738942 YMPYZCMPKWPHBR-XMMPIXPASA-N 491.588 4.404 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)nnc1-c1cccnc1 8775901 WJTPIGFQTJWZSU-QGZVFWFLSA-N 473.558 4.336 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)ccc2N1 8897810 PMBSHXUIAQHPIG-GOSISDBHSA-N 468.966 4.247 0 40 JIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 8897892 DHNFBRKBLNPEQA-SOFGYWHQSA-N 484.965 4.015 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)c2c[nH]c3ccccc23)cc1 9128910 JGUCUSGHJWDWAV-XMMPIXPASA-N 490.629 4.046 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C1 9404059 CNFLIWDNRCUDEL-BSOLNJMGSA-N 478.039 4.301 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 9426955 WEVRQPLASKLWRJ-UHFFFAOYSA-N 456.539 4.078 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 9491358 OPANPFVRCGWFQT-QHCPKHFHSA-N 460.603 4.154 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)nnc1-c1ccncc1 9508917 UTHVQZAPNZEIGX-UHFFFAOYSA-N 481.500 4.135 0 40 JIAB Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3cccc(Cl)c3C)n(C)c2=O)cc1 9519285 SXKVJQASQPRWFB-MRXNPFEDSA-N 463.969 4.003 0 40 JIAB O=C(CCCOc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9633251 CEZXOWBKFGLWTD-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9783039 YNJJMRFRYPEJKZ-UHFFFAOYSA-N 475.979 4.347 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 9847672 LBRXTGVNAZRAQN-UHFFFAOYSA-N 499.662 4.260 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9963887 JIKPHECHRXADQM-UHFFFAOYSA-N 471.557 4.427 0 40 JIAB CN(c1ccc(OCC(=O)N[C@@H]2CCSc3ccccc32)cc1)S(=O)(=O)c1cccs1 10219178 BPRIXVVTYQULQF-LJQANCHMSA-N 474.629 4.305 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)Nc1cccnc1Cl 10287560 UZXAKGPPRKMVBT-UHFFFAOYSA-N 457.003 4.092 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2C)cc1 10361637 GMXDRCUPCDKZST-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB COc1ccc(CC(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1 10716750 JFYJRYRQSZBDMA-OAQYLSRUSA-N 452.894 4.405 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1 11451891 NTUDATNIAIFEGW-UHFFFAOYSA-N 482.052 4.417 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 12378036 UIEJWPAQFKAXFR-YJADQXIJSA-N 489.984 4.429 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 12575754 RQRTYNNOCCTAMV-UHFFFAOYSA-N 491.544 4.019 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccc(OC)c2OC)cc1 12604406 ADJCEXJLPWXOEP-HSZRJFAPSA-N 474.513 4.247 0 40 JIAB CCOc1ccc(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc1S(=O)(=O)N(CC)CC 12783113 TZBYQKYYBFEMBS-JXMROGBWSA-N 480.970 4.150 0 40 JIAB CCOc1ccc(NC(=O)COc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCC1 12914549 UYBINZKNTPXBAX-UHFFFAOYSA-N 497.411 4.040 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2cc(S(=O)(=O)N(C)C)cc(C)c2C)cc1 12919262 GMRWIKSFMHSIAI-DEOSSOPVSA-N 473.639 4.118 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 13039751 YWIDGBAJPKJFAN-HDICACEKSA-N 470.591 4.087 0 40 JIAB CC(C)c1ccc([C@H](C)NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 13059672 WXWBNOIUICGTND-NRFANRHFSA-N 471.667 4.117 0 40 JIAB CC(C)CCn1c(SCC(=O)OCc2nnc(-c3ccccc3)o2)nc2ccccc2c1=O 13063170 QVEWUWWMONIPFE-UHFFFAOYSA-N 464.547 4.328 0 40 JIAB O=C(CSc1ncc(C(F)(F)F)cc1Cl)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 13150063 QCFWMEFXFNZXCE-AWEZNQCLSA-N 464.918 4.066 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494488 GSXOTXIGZZDQPG-QFIPXVFZSA-N 459.598 4.435 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2OC)N2CCN(c3cccc(C)c3C)CC2)cc1 13504992 UCKXQODUIIZBAT-MUUNZHRXSA-N 498.631 4.267 0 40 JIAB CC(C)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13507201 ZHVCDZOGBKFXSP-SANMLTNESA-N 488.588 4.361 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 13568129 CQSIYALMYJSVGB-ZDUSSCGKSA-N 460.943 4.378 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCSCc2ccco2)cc1 13677281 IUGWZXBYYSTHRT-UHFFFAOYSA-N 462.568 4.048 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714900 JDJHTTFQYNVYCP-OAQYLSRUSA-N 478.014 4.149 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)N2CCc3ccccc32)c1 14634304 MDJLOXJSWBIUSN-UHFFFAOYSA-N 455.624 4.156 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15002322 RANLEFPQQOESJU-UHFFFAOYSA-N 467.296 4.450 0 40 JIAB CNC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(=O)c2ccc(C)cc2)sc2c1CCCC2 16735282 GGRMAFVOXAZGRY-NRFANRHFSA-N 467.616 4.407 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2ccccc21 16787275 FILRMCTZXRKOFY-MRXNPFEDSA-N 465.531 4.114 0 40 JIAB CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316863 UUQJFFTXIDDQMG-NRFANRHFSA-N 481.578 4.344 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007926 RRVJWLHOXCDNBP-HXUWFJFHSA-N 450.894 4.147 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)Cc2ccccc2)cc1C 20013824 ZOUPCCKTTDTICO-HXUWFJFHSA-N 482.602 4.081 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1C 20018149 FGGDEASRTRFZFW-MRXNPFEDSA-N 495.439 4.044 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 20107795 ULUCREAWDXCGPX-FQEVSTJZSA-N 452.576 4.466 0 40 JIAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)N4CCCCC4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466242 GUGPRZVEWMEZDK-WJLKHZGZSA-N 470.654 4.266 0 40 JIAB biogenic,in-vitro CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1 21142602 AJOURLLTXBOWBL-UHFFFAOYSA-N 457.577 4.282 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c(C)c1 21797521 LCXSIFRGRNJGDL-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB COc1cccc(CNCCCSc2nnnn2C)c1OCc1ccc(Cl)cc1Cl 22109180 HLEZZPOIQSRVRC-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2OC)cc1C 22247553 YKRUMVFZAMPOLV-YKSBVNFPSA-N 496.629 4.169 0 40 JIAB C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O 22807889 DXXFSKLARWUBHT-PPHZAIPVSA-N 482.575 4.130 0 40 JIAB CC[C@H](C(=O)Nc1cc(C)on1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 22925252 VKYGGHLBRUDAHV-JOCHJYFZSA-N 454.521 4.386 0 40 JIAB Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)cc1F 23126325 PTERPUPARJHNPL-UHFFFAOYSA-N 483.297 4.414 0 40 JIAB CN(CCOc1ccccc1Cl)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 24185668 NIJKHFRONMOEHE-UHFFFAOYSA-N 488.949 4.021 0 40 JIAB O=C(COC(=O)[C@H]1CCCN1c1ncccn1)Nc1ccccc1Sc1ccc(Cl)cc1 24829921 NGNJORJWCDMGRD-LJQANCHMSA-N 468.966 4.432 0 40 JIAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1c(F)cccc1Cl 24982247 JGROSNMFHZSQFD-JOCHJYFZSA-N 490.000 4.337 0 40 JIAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1OC 26771613 HAOKTXOIGZTZHY-MKHHBOLGSA-N 465.546 4.341 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 28326947 ZWTVCTZVYDFVBQ-QFIPXVFZSA-N 472.607 4.164 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(C(F)(F)F)ccc1-n1cccn1 29822032 SPHXGSKBLFVFFZ-XMMPIXPASA-N 497.477 4.219 0 40 JIAB O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1ccccc1Cl)c1ccccn1 32073304 XYPIBGUYDHQBLC-UHFFFAOYSA-N 454.935 4.082 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c1 32125129 UWSGEVCDYXQPHL-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB O=C(CSC(c1ccccc1)c1ccccc1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 32966774 CEVPNZYVEWCGDY-OAQYLSRUSA-N 455.601 4.318 0 40 JIAB CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3cc(C)c(Cl)cc3Cl)cc2C1 38678290 SPNFPRNHNPMIRP-UHFFFAOYSA-N 477.435 4.201 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N[C@H](c3ccccc3)c3nccn3C)cc2)c1 40040235 XGKXTQPFYMFRTD-XMMPIXPASA-N 474.586 4.357 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c1 45971831 YAVPNQURGSKMSY-UHFFFAOYSA-N 485.525 4.325 0 40 JIAB Cc1cc(-n2nnc(C(=O)NCc3ccc(Br)cc3)c2C)ccc1Br 51317905 CFGMNPGMSNWBQB-UHFFFAOYSA-N 464.161 4.339 0 40 JIAB O=C(NCCC(=O)N1CCc2sccc2C1)NCCc1ccc(OCc2ccccc2)cc1 58167431 CEXLBYKYDQLHAV-UHFFFAOYSA-N 463.603 4.144 0 40 JIAB COc1ccc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Br)cc2)cc1 59502311 HCXQWPAPNDCQJW-UHFFFAOYSA-N 465.303 4.358 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 67216227 TVSCBVQIJIORMH-UHFFFAOYSA-N 468.535 4.276 0 40 JIAB O=c1[nH]c(CN2CCN(c3ccccc3O)CC2)nc2scc(-c3ccccc3Cl)c12 95949722 CLOWJYGSYZQMOQ-UHFFFAOYSA-N 452.967 4.333 0 40 JIAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n(C)c2c1C 100821325 ZCLGTMFFPFHSPJ-WCWDXBQESA-N 457.621 4.018 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCC2=CCCCC2)cc1OC 217489712 BKIRYMXOXWYHJC-UHFFFAOYSA-N 488.606 4.225 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 222490226 HYSIHINCIHUZKN-WMZHIEFXSA-N 468.594 4.121 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3sncc3c2)CC1 222582248 AFUOFEWGEZPYMP-UHFFFAOYSA-N 480.011 4.388 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 223569724 WHQYJQINTOYEET-OAQYLSRUSA-N 487.021 4.230 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223617050 CJIYNRYKBGZOFT-XMMPIXPASA-N 454.592 4.196 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)c1 223950771 GVHBTPNVPMKYNH-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)NCC(C)C)cc1OC 224236265 GSAVPNRLBBFROD-GOSISDBHSA-N 461.002 4.479 0 40 JIAB CC1(C)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c2ccccc2O1 224431101 IAEJHCSHVUGMNU-OAHLLOKOSA-N 478.983 4.025 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2 224883386 YCQRLSSIVHDKDG-SFHVURJKSA-N 472.485 4.048 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)cc1 224888873 CYEFSWMQUWDYNL-UHFFFAOYSA-N 488.556 4.302 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224929880 BRBAFYWBSVPFFB-CQSZACIVSA-N 456.395 4.387 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224970430 NQUJSVHUZUEXMR-QHCPKHFHSA-N 452.595 4.013 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225171404 VDDCFCHLLQRAND-LJQANCHMSA-N 475.636 4.444 0 40 JIAB CC1(C)C[C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c2ccccc2O1 225552429 SCVYIWHEKXKVCY-UZLBHIALSA-N 462.999 4.159 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1c(F)cccc1Cl)c1ccc(F)c(F)c1 225587956 GHIUKNRKSKXXBZ-UHFFFAOYSA-N 494.988 4.353 0 40 JIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1 225851698 OPHIIWHJBDNNGN-IBGZPJMESA-N 474.608 4.173 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)c1 225924982 NKXOQCFGERONDQ-UHFFFAOYSA-N 496.633 4.440 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2cccc3cccnc23)C1 257246845 IWBHJUMKSCDRRR-QFIPXVFZSA-N 459.590 4.041 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1 257335060 YINITRXNKVYTOK-HHHXNRCGSA-N 472.545 4.113 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)CCc1ccccc1)c1ccccc1 408613436 UFVDVUVSONRJEZ-OAQYLSRUSA-N 466.603 4.336 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 408618441 KKCPLRLYGCBIGK-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(OC)c3)c(C)c2)cc1 408674775 HMJBEFXBMHWIMI-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409004222 BGNWBYQOFHNWBX-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409082750 SQCXTYDXDIDOGE-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(Br)c1OC(C)C 409105247 KEMYBEBGIPIRMH-OVCLIPMQSA-N 472.357 4.233 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 409350061 XBVGIQVMIXVGND-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCCN4CCCO)CC3)n2)s1 585263625 WNNDKJPSHHTITM-JOCHJYFZSA-N 471.671 4.177 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCOCC1 2037905507 SWJKPCRHTCRYKG-RUZDIDTESA-N 490.522 4.256 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1 875379 POYFGQBLZLFLFR-NRFANRHFSA-N 453.583 4.340 0 40 JIAB COc1cccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c1 959932 QIGNMEROSADTPA-UHFFFAOYSA-N 461.905 4.379 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1 1372880 DDBGVISOJHAPLJ-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)sc2c1CCCC2 2632996 QREFFXPQCZENIQ-UHFFFAOYSA-N 454.548 4.399 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C 2644470 SQQWWYZSBHPOPQ-GOSISDBHSA-N 493.991 4.374 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(SC(F)F)cc1 2646839 PYLPLBSKAFXICO-UHFFFAOYSA-N 467.497 4.435 0 40 JIAB O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 2975415 FQQRKEFYKKYQRT-UHFFFAOYSA-N 479.945 4.419 0 40 JIAB O=C(COC(=O)c1ccc(I)cc1)Nc1ccccc1C(=O)c1ccccc1 3249803 BEKNWYSSKFGNJE-UHFFFAOYSA-N 485.277 4.318 0 40 JIAB CCOc1cc(C(=O)O[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(C)C 3281261 CKRNAHLRPLZDEL-LJQANCHMSA-N 495.576 4.102 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)Nc3ccc(C)cc3)cc1)CC2 3397269 LZQXXDAUIMTROK-UHFFFAOYSA-N 466.559 4.012 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2nnc(-c3ccc4c(c3)OCO4)o2)C1=O 3452353 GVMQVAYHFJDREY-SFHVURJKSA-N 471.922 4.432 0 40 JIAB aggregator O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 3467779 VYCCPAYOZZSFQX-UHFFFAOYSA-N 494.594 4.457 0 40 JIAB C[C@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1)N1C(=O)c2ccccc2C1=O 3525758 OOVICSBBZMBARY-MRXNPFEDSA-N 460.511 4.004 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4o3)cc2)CC1 4121763 QMDFJPNSRFKEFE-UHFFFAOYSA-N 450.564 4.008 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(Cl)cc2)s1 8610545 AGUJCTOSIHPSOK-UHFFFAOYSA-N 471.025 4.343 0 40 JIAB aggregator CCCn1c(CCC(=O)Nc2ccccc2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8744951 XBETXMQSMQVCBS-UHFFFAOYSA-N 454.596 4.111 0 40 JIAB CCc1nnc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)s1 8899857 PDDVOKCSQLSZRL-UHFFFAOYSA-N 482.587 4.096 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)C3CCCCC3)C2=O)cc1 8900357 XPRZNMISSUSLHK-HHHXNRCGSA-N 463.578 4.304 0 40 JIAB Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)cc1C 8934441 UVPVRAHFKWGIKO-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccccc3C)[C@H](c3ccco3)C2)cc1 8942612 QCUWRAHPCMCCCG-NRFANRHFSA-N 458.547 4.342 0 40 JIAB O=C1Nc2ccc(Br)cc2[C@H]1Cc1nc2ccccc2c(=O)n1Cc1ccccc1 9410380 CMQFRFJRJBRKIT-LJQANCHMSA-N 460.331 4.486 0 40 JIAB COc1ccccc1CNC(=O)CSc1nnc(-c2n[nH]c3ccccc23)n1-c1ccccc1 9442692 VYRSLSBDWRCVRG-UHFFFAOYSA-N 470.558 4.228 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615039 HZFLAPDUNBCHFQ-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB O=C(NC1CCC(OC(=O)c2cncn2-c2ccc(F)cc2)CC1)c1cncn1-c1ccc(F)cc1 9672163 PAIVADUCKBGHFQ-UHFFFAOYSA-N 491.498 4.234 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nc(-c4ccccc4)no3)o2)c1)N1CCCCC1 9812690 SFUZKNOLNZTFEZ-UHFFFAOYSA-N 483.575 4.254 0 40 JIAB Fc1ccccc1N1CCN(CCNc2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1 9831070 VNDXJPBNEDFYDW-UHFFFAOYSA-N 467.552 4.318 0 40 JIAB C[C@H](c1nnc(SCC(=O)N(C)Cc2ccc(Cl)cc2)n1-c1ccc(F)cc1)N(C)C 9847530 ZPURXSQYGYCOIQ-OAHLLOKOSA-N 461.994 4.433 0 40 JIAB O=C(CSc1nnc(NCc2ccco2)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9847697 MKVGFOVXBJKXAP-UHFFFAOYSA-N 483.541 4.203 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3nc(-c4ccc(CCNC(C)=O)cc4)cs3)n2)cc1 11671910 PWTKRFYCCXHEKT-UHFFFAOYSA-N 491.573 4.119 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 11902730 SSHMUHGZRLMTMG-MEWSVHOLSA-N 472.541 4.012 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12)Nc1ccccc1F 12407861 YIPGOQKFSSIXHH-UHFFFAOYSA-N 468.945 4.490 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1 12464159 KMFUGNYTCZXKLB-GOSISDBHSA-N 456.568 4.393 0 40 JIAB COc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 12737314 DBVHNGYPZPBTQE-UHFFFAOYSA-N 462.921 4.264 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1 12764907 IZSBTHIRTCSMQH-FPOVZHCZSA-N 483.659 4.282 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@@H](C)c1ccc(F)c(F)c1 12772439 AGWMQWZUCJBCLU-HNNXBMFYSA-N 472.513 4.216 0 40 JIAB COc1ccc(CCC2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)cc1 13009831 QTGIGFLUSJTLDH-UHFFFAOYSA-N 465.015 4.084 0 40 JIAB COc1ccc(CCOC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1 13074545 FAFUBIDBEYKBNL-UHFFFAOYSA-N 453.466 4.260 0 40 JIAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 13097631 VUJFQSZCQCOAAT-UHFFFAOYSA-N 494.548 4.038 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)CSc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 13117394 ZUZVYKBGIVJFOF-UHFFFAOYSA-N 472.570 4.468 0 40 JIAB O=C(Nc1cccc(-c2nc(-c3ccc(CC(=O)N4CCOCC4)s3)cs2)c1)C1CC1 13128897 UUVBXCJOEWZVNF-UHFFFAOYSA-N 453.589 4.288 0 40 JIAB O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(C(=O)O)cc2)cc1 13194607 FRXOZYYPFUPANX-QFIPXVFZSA-N 491.883 4.448 0 40 JIAB Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 13564447 UGGRJBGNXXIDTB-XMMPIXPASA-N 477.630 4.471 0 40 JIAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N21 13629548 MUXVMEHGVBWLCR-ZJPYXAASSA-N 459.384 4.048 0 40 JIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccc(OS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 13941123 GMQDYIHOAXBONP-KHGIDLIESA-N 464.326 4.073 0 40 JIAB COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N2CCCC2)c1 14023522 VHCHDTQSVNTSNQ-SANMLTNESA-N 493.629 4.087 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C)cc1O 14274294 BSAWJXLDTYKMGG-UHFFFAOYSA-N 474.174 4.361 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc(Cl)c2F)cc1)S(=O)(=O)c1cccs1 15760982 TWKGKAMDPACQGN-UHFFFAOYSA-N 454.932 4.383 0 40 JIAB Cc1ccc(-c2nc(N)[nH]c(=O)c2CCCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 17040411 ZTAMYCAAZAXILQ-UHFFFAOYSA-N 488.613 4.464 0 40 JIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccc(Br)o1 17170154 MTFROPAJKGQGAY-UHFFFAOYSA-N 467.366 4.497 0 40 JIAB CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC(=O)c4ccccc4)n32)C1 19707194 WDKSZRKJIOCVQH-UHFFFAOYSA-N 487.610 4.058 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccccc1C(F)(F)F 19935321 TYTMLKYMXPTBFV-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12 20742754 WWPAZUKEPIUACE-UHFFFAOYSA-N 468.604 4.284 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 20763490 ZMTUTKPHJNFEOD-GHTZIAJQSA-N 452.426 4.226 0 40 JIAB biogenic COc1cc(NC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)cc(OC)c1 21936949 DBGAVXRCAMGCRC-BTYIYWSLSA-N 480.590 4.469 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22459183 OXJJJTGUBZXLCL-OAHLLOKOSA-N 460.905 4.076 0 40 JIAB COC(=O)C1=C(CSc2nnc(-c3ccoc3C)o2)N(C2CC2)C(=O)N[C@H]1c1ccccc1 22831071 IEGAXZBJGTYWHO-IBGZPJMESA-N 466.519 4.086 0 40 JIAB O=C(NCc1ccccc1CN1CCOCC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 23968291 HHUQJBCAMPNDAO-UHFFFAOYSA-N 477.630 4.014 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)[C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1 24868178 HCLRZAOSUDDJQK-SFHVURJKSA-N 452.448 4.278 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)c(F)c2)CC1 25834864 HRUCHXLQOONCLJ-QGZVFWFLSA-N 497.592 4.116 0 40 JIAB CCOC(=O)c1cnn(-c2cccc(NC(=O)c3ccc(OC)cc3OC)c2)c1C(F)(F)F 27360514 FFAKDLZMSKCGCG-UHFFFAOYSA-N 463.412 4.337 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nnnc2N3)cc1 28054597 XKPUIJRIKWCPBD-BJKOFHAPSA-N 451.486 4.328 0 40 JIAB C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(F)cc1 30849925 DWYWTAPRJATVMT-LLVKDONJSA-N 452.857 4.141 0 40 JIAB CCc1cccc(-n2c(SCCC(=O)N[C@H](C)c3ccccc3)nnc2N2CCOCC2)c1 32871218 KXNOUSSNXLLPPS-LJQANCHMSA-N 465.623 4.026 0 40 JIAB CCOC(=O)c1ccc2[nH]c(CSCC(=O)Nc3ccc(OC)c(Cl)c3)cc(=O)c2c1 33064147 HJVMGGDNPRFZHI-UHFFFAOYSA-N 460.939 4.239 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc2c(c1)OCCCO2 33087511 HBWVGWCJATVDDC-UHFFFAOYSA-N 464.469 4.393 0 40 JIAB COc1ccc(CCNC(=O)c2sc(=S)n3c2nc(O)c2cc(C)ccc23)cc1OC 33251570 JREOJQKTUKONLP-UHFFFAOYSA-N 455.561 4.282 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(-c3ccccc3)cn(C)c2c1=O 33273933 GSLBXLDZJSPRDD-UHFFFAOYSA-N 482.993 4.433 0 40 JIAB O=C(CSc1nnc2ccc(C(=O)NCc3ccccc3)cn12)Nc1ccccc1Br 33284568 LGTYGDWLYUNHNT-UHFFFAOYSA-N 496.390 4.153 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 33422849 BXWKNVGPXYJYTJ-UHFFFAOYSA-N 488.949 4.335 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33583743 PGNHEJHSVSYGQG-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(C)c1O 33655078 DZNNIWFKEYDFQT-SXGWCWSVSA-N 461.337 4.447 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 35190335 QUGCUCOKYHBCCE-QJGCUMMJSA-N 483.955 4.355 0 40 JIAB biogenic CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)s1 40024456 NVDRYDABNYFBHW-UHFFFAOYSA-N 484.525 4.086 0 40 JIAB O=C(C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1)N1CCN(c2ccccc2)CC1 45922823 MAHVWHMVCUUEFO-UHFFFAOYSA-N 477.609 4.332 0 40 JIAB CC[C@@H]1CCCCN1C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(C)(=O)=O)cc1 49005145 MDBMOKCRTQNINP-GOSISDBHSA-N 452.580 4.490 0 40 JIAB Cn1nnnc1Sc1ccc(Br)cc1NC(=O)Cc1ccc2ccccc2c1 58440307 BDYXUSZSFXKSQR-UHFFFAOYSA-N 454.353 4.458 0 40 JIAB CC(C)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCOc2ccccc2)C1)c1nc2ccccc2[nH]1 59893929 QSOKHTCXHQXLMB-YKSBVNFPSA-N 462.594 4.474 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(Cl)ccc1N1CCSCC1 69520129 LRQARVLOAAVZKE-VWLOTQADSA-N 499.036 4.221 0 40 JIAB O=C(N/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccco1 100849191 BBIPBBIFDUJWFY-WGQIQHNGSA-N 498.366 4.165 0 40 JIAB CCOCCn1/c(=N/C(=O)c2cccc(Br)c2)sc2cc(C(=O)OCC)ccc21 100873295 VAEVUDWYFKJCLL-LNVKXUELSA-N 477.380 4.420 0 40 JIAB COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 102724633 ZWXHENJJFBRMMR-DNVJHFABSA-N 464.905 4.408 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1 113938929 ACNKOWIDSZNUQK-ZJSXRUAMSA-N 450.560 4.219 0 40 JIAB COc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](CC(=O)O)(C5)C4)c(=O)c2Cl)c(OC)c1 217541134 TXLOSIHBMBAQPZ-NBSXXTPDSA-N 473.957 4.428 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CSCc1ccc(OC)cc1 222686426 DOTFFEURNOHVBM-CQSZACIVSA-N 455.407 4.399 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223310131 KCDWJUFQXQUMTP-JOCHJYFZSA-N 452.595 4.421 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)c1C 223727750 VHCKRIDGRDOEBE-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)c1 224034603 HANFVXLYSCTPDJ-QGZVFWFLSA-N 489.410 4.313 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC2CCCC2)cc1 224060842 MFQLKTISSKBQGR-IBGZPJMESA-N 485.584 4.285 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1Cl 224181589 OSMAEEPUEUXORM-SFHVURJKSA-N 485.433 4.039 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)c1 224745532 TUGGQXBTOBFJMH-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3cccc(C(C)=O)c3)S(C)(=O)=O)cc2)c1 224853263 NHQFNSJHXRWXER-UHFFFAOYSA-N 466.559 4.254 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c1 225023817 YTTZIAYEJOXXML-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(OCc2ccccc2)cc1 225514746 MIZUPDDAMQSADK-UHFFFAOYSA-N 468.575 4.096 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 225585874 LCBLCPKQRWJKBR-JWQCQUIFSA-N 486.576 4.408 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1C 225646212 IMNCCCDVYLXCPP-FTJBHMTQSA-N 491.661 4.456 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C 225664415 GHFFSANMZFYGKF-ZEQRLZLVSA-N 463.607 4.047 0 40 JIAB CN(Cc1ccccc1F)C(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 226018211 IBIGXFOZAAOSQR-UHFFFAOYSA-N 478.948 4.468 0 40 JIAB O=C1O[C@@]2(CCCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)CN1CCc1ccccc1 257208365 BLXVJWKBXANODK-HHHXNRCGSA-N 471.561 4.280 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@]3(C2)CN(c2ccc(Cl)cc2)C(=O)O3)cn1 257234913 GVOYEOPWEOOUEO-DEOSSOPVSA-N 464.909 4.472 0 40 JIAB CCCc1nc2ccccc2n1CC(=O)N1CCC[C@@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257279724 OHXMXKRVMSPHJV-FQEVSTJZSA-N 486.624 4.344 0 40 JIAB Cc1ccccc1CN(C(=O)CCCN(c1ccccc1)S(C)(=O)=O)[C@H](C)C(=O)NC1CCCC1 260755971 DSKRTRBRIMKTOT-JOCHJYFZSA-N 499.677 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nnc(SCc4ccccc4)s3)C2)cc1 260910198 XHJMADFVKPVNMC-SFHVURJKSA-N 488.660 4.178 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)cc(C)c3)CC2)cc1Cl 408584485 QMARPISZLVJBFT-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 408586332 NMMNHUVFVGQPCD-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1 408639979 HSZFRJYFOTWUNM-GOSISDBHSA-N 454.482 4.063 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408644528 GZWPAEQOCYJPDL-QZTJIDSGSA-N 489.355 4.417 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408669553 WLXRCROATUJZBP-LJQANCHMSA-N 474.513 4.412 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)cc2)CC1=O 408670569 SPVNBWOMVCPXDY-BKMALILDSA-N 474.557 4.188 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)O 409051822 CYNOBDCSPSAMIG-LSCVHKIXSA-N 492.347 4.466 0 40 JIAB C[C@H](C(=O)Oc1cccc2cccnc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409205757 JVPCEAQUCKNQQJ-RCCGRHISSA-N 474.516 4.421 0 40 JIAB Cc1ccccc1N(CC(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1 409409052 MGWSZDOOICDEPJ-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB CCc1ccc(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)cc1 643557657 VKNJSJLBJFOYTG-MUUNZHRXSA-N 464.606 4.114 0 40 JIAB C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1 1772572857 ULTZLMKTFYRMFK-WFASDCNBSA-N 450.396 4.149 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(S(=O)(=O)c3cc(F)cc(F)c3)CC2)cc(C)c1Cl 2037912009 BKBQKSSXDJOIIL-NRFANRHFSA-N 459.942 4.220 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc3c(c2)OCCO3)cc1)c1ccccc1 666077 JETUNRTYYMFZRM-SFHVURJKSA-N 466.559 4.069 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2C)c1C 778382 PDJHAHJOSGDKCX-UHFFFAOYSA-N 452.488 4.385 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccccc4)c3n2)cc1OC 844990 VCADBQPELPUETC-UHFFFAOYSA-N 456.424 4.362 0 40 JIAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc3c(C)cc4cc(OC)c(OC)cc4n23)cc1 877338 ZJHUPYJHLRFDGX-UHFFFAOYSA-N 479.562 4.287 0 40 JIAB O=C(Nc1cccc(Cl)c1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@H]1CCCO1 1335860 MCGBLKFOFUYATE-LJQANCHMSA-N 469.925 4.166 0 40 JIAB CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2148728 XJVKXCVFHYEUSO-SFHVURJKSA-N 455.532 4.363 0 40 JIAB biogenic Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)n1C[C@H]1CCCO1 2661109 LCSVOBDHVXJOQH-OAQYLSRUSA-N 486.524 4.124 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)cc1 2692120 CDVIZKVVKHNJEP-UHFFFAOYSA-N 457.577 4.178 0 40 JIAB CC(=O)Oc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)c1 2702378 HHFZQQXWWWSLNH-JOCHJYFZSA-N 450.516 4.006 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)cc1 3234934 HEPXYUCZIRFCTC-UHFFFAOYSA-N 481.524 4.124 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)o2)cc1OC 3355215 SIABEXXJPWFWER-KRWDZBQOSA-N 457.552 4.326 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)sc(C)c1C 3363871 DYGTYTYPEMJLME-UHFFFAOYSA-N 490.541 4.195 0 40 JIAB COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OC 3640227 JLCDRNZUJKBOCH-QFIPXVFZSA-N 452.532 4.097 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3cccs3)CO[C@H]12 4235474 FXIFHXCDGCPALJ-YVNJGZBMSA-N 466.515 4.054 0 40 JIAB biogenic,in-vitro COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nc3nc(C)cc(C)n3n1)CC2 8704029 WOJAJEYLBRPRGU-DEOSSOPVSA-N 489.601 4.025 0 40 JIAB COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 8825738 WUWWLJLBVBJNAN-ZQNFCJTASA-N 484.858 4.067 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2-c2ccccc2)s1 9095817 DLBSYOVPMAVCCG-UHFFFAOYSA-N 466.592 4.011 0 40 JIAB CC(C)CN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)[C@H]1CCS(=O)(=O)C1 9127687 HXEFBYAPNRBENZ-HNNXBMFYSA-N 492.113 4.080 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9171920 CHGZNYWDIMMXEZ-UHFFFAOYSA-N 468.063 4.043 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1cccc(C)c1C 9232136 USIFGULKYYQZOE-UHFFFAOYSA-N 453.276 4.137 0 40 JIAB CCn1c(COc2ccc(C)cc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303720 DFLIXTHBGMWTOE-INIZCTEOSA-N 454.552 4.342 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cccc(C)c2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9435598 MTOPAKRMKHIIEJ-UHFFFAOYSA-N 485.625 4.224 0 40 JIAB Cc1ccc2[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)nc2c1 9443801 ZUUPFWQJSZPNKA-UHFFFAOYSA-N 479.027 4.430 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCCO2 9468881 AGTCNRQJTKZPCO-UHFFFAOYSA-N 485.997 4.413 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(-c2nc3ccccc3s2)o1 9495729 LNZWLVUTKBLNGS-UHFFFAOYSA-N 490.541 4.472 0 40 JIAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccc(-c2ccc(S(=O)(=O)CC)nn2)cc1 9650649 IPOWHDOCRZFYIR-UHFFFAOYSA-N 489.619 4.260 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)CCCc2nc3ccccc3s2)cc1OCC 9671813 BHVWECNTLVURTI-UHFFFAOYSA-N 470.591 4.319 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)n1-c1ccccc1 9847227 UOTDSDOMBAQZOY-IBGZPJMESA-N 476.558 4.226 0 40 JIAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2c1C 9960250 QZUGBZKUSIMELY-LICLKQGHSA-N 497.690 4.027 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)NC(c2ccccc2)c2ccccc2)ccc1N1CCCC1 10009941 BZGYZPDDAAAPHW-UHFFFAOYSA-N 477.630 4.495 0 40 JIAB CCCC[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 11867336 NNYGXAAMUGIMTC-AZSVPQILSA-N 453.579 4.373 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2S1 12108192 QJVSMEKTDKBYDK-RBUKOAKNSA-N 487.695 4.457 0 40 JIAB CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(OC)ccc(Cl)c2s1 12345277 HPILPJMKJXSTCN-UHFFFAOYSA-N 496.054 4.350 0 40 JIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1 12543377 XZENOYRWVZFWTH-AREMUKBSSA-N 456.590 4.247 0 40 JIAB CCc1noc(CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)n2-c2ccccc2)n1 12607185 ULQWAGFKCHOKLD-UHFFFAOYSA-N 498.634 4.203 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12693346 MCXXMABDGUEYBL-FQEVSTJZSA-N 480.030 4.065 0 40 JIAB COc1ccc(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3cccc(OC)c3)n2)cc1 12701686 REAIKUFEEHFHKR-NRFANRHFSA-N 454.548 4.418 0 40 JIAB COc1cccc(Cn2nccc2NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c1OC 12777068 FHDSYTOGSUMBHD-UHFFFAOYSA-N 471.513 4.197 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccccc1I 12788782 DKBCHYDUCRYAPI-UHFFFAOYSA-N 493.351 4.430 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 12797059 HPYBSFQMRJUZRA-UHFFFAOYSA-N 471.966 4.160 0 40 JIAB C[C@H](NCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 12936303 OMUYCPGUWRXVOV-CPJSRVTESA-N 454.636 4.353 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1ncc(-c2c(F)cccc2F)o1 12999443 IQTFKAQNTUXABV-UHFFFAOYSA-N 478.293 4.412 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)cc1OC 13026294 NZMURRLPLHQKFL-HSZRJFAPSA-N 452.507 4.332 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13028495 VVAHWBINSCHUAP-RUZDIDTESA-N 473.602 4.322 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1 13039021 RWSPOJCDKOKIJJ-CQSZACIVSA-N 473.378 4.020 0 40 JIAB Cc1csc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cc(=O)n12 13117877 DETPAOMDAVLESL-KRWDZBQOSA-N 474.011 4.448 0 40 JIAB O=C(CCCNC(=O)/C(=C/c1ccccc1F)NC(=O)c1ccccc1)OCc1ccccc1 13496508 RVQNPKQRTQQWOP-MOHJPFBDSA-N 460.505 4.236 0 40 JIAB COc1cccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3cccc(C)c3C)CC2)c1OC 13504698 VPVJOYSWZXSSAD-HHHXNRCGSA-N 498.631 4.267 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c1 13670461 HLXANMDUDSPGHC-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)[C@H]1CCS(=O)(=O)C1 13930237 BLBWKPNTRNTERD-IBGZPJMESA-N 456.589 4.136 0 40 JIAB O=S(=O)(Nc1ccc(-c2ccc(N3CCCCCC3)nn2)cc1)c1ccc2c(c1)OCCO2 15882141 AMOSFVATDAJWMD-UHFFFAOYSA-N 466.563 4.096 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCCCCCC1 15992837 OCDXFWWGBMACNE-UHFFFAOYSA-N 476.042 4.257 0 40 JIAB O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cc1C(=O)O 16429166 PNYVSXNJRPLZDH-UHFFFAOYSA-N 459.774 4.406 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc(Cn2nnc3ccccc32)n(-c2ccccc2)c1=S 16769510 FPQBEMHSXGJXTB-UHFFFAOYSA-N 469.574 4.452 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(C(=O)OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 19856099 XXAFSNFPECXVNW-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(C(F)(F)F)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 20012998 UJAAGNSALASZGT-UHFFFAOYSA-N 459.248 4.411 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1 20241875 AATYNLKGQFLSCM-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB CC[C@@H](C(=O)Nc1nn(Cc2cn(CC)nc2C)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607642 RNUBLBBLCNKEKP-INIZCTEOSA-N 483.926 4.403 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)C2CCN(C(=O)C(C)(C)C)CC2)o1 21511737 JINIRMFXBQKOOE-UHFFFAOYSA-N 452.511 4.028 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 21578150 FVEPBHFEPFWIEM-UHFFFAOYSA-N 475.973 4.067 0 40 JIAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1cnn(Cc2ccccc2Cl)c1 21864407 JSJAVEHFOVJBGV-UHFFFAOYSA-N 464.909 4.056 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c1 22427850 BWQXZQFXZQZJLY-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB COc1cc(CN(C(=O)c2cccc(OC(C)C)c2)C2CCCCC2)ccc1OCC(N)=O 22536495 PJCWWPDXIXZFRK-UHFFFAOYSA-N 454.567 4.322 0 40 JIAB Cc1nc2cc(F)ccc2cc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 26045876 ZCPJTHXVDIKYNM-UHFFFAOYSA-N 470.570 4.175 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640857 IOFQJDNSUVWKOO-PKOBYXMFSA-N 465.438 4.341 0 40 JIAB COCc1nn2c(ncc3c(=O)n(NC(=O)c4ccccc4C)ccc32)c1-c1ccc(Cl)cc1 40397871 VWVIBHHYJFNTRH-UHFFFAOYSA-N 473.920 4.203 0 40 JIAB COc1cccc([C@@H]2N(/N=C/c3ccc(OC)cc3OC)C(=O)[C@@H]3Cc4c([nH]c5ccccc45)CN32)c1 43741511 OCELTHNDNKWIEE-BXAGUZPMSA-N 496.567 4.496 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(N3CCN(c4cccc(C)c4)CC3)nc2c1 49006472 KDDKGPYVXJKOCP-UHFFFAOYSA-N 486.547 4.006 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 57530778 NJEYFFNZGUOVDI-XUZZJYLKSA-N 490.608 4.196 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)C2CCN(Cc3ccccc3)CC2)CC1 58152520 AFAQFPPNDMZHLQ-NRFANRHFSA-N 452.618 4.057 0 40 JIAB C[C@H](NC(=O)Cn1cccc(C(F)(F)F)c1=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 59813259 GQMOVAXWLYXUAC-AWEZNQCLSA-N 461.415 4.136 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 62276419 NIBKPCUBDIWIQR-UHFFFAOYSA-N 499.644 4.024 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)cc1C 67205700 NFAWRNPCRVUKOJ-UHFFFAOYSA-N 498.402 4.291 0 40 JIAB O=C(CN1CCC[C@H]1[C@@H]1CCCN1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 71792465 DZAOHXYYTJFWSW-ZEQRLZLVSA-N 457.565 4.076 0 40 JIAB O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96115467 ZTXLVGRMLQCUFR-SFHVURJKSA-N 493.471 4.183 0 40 JIAB biogenic Fc1ccc(Br)cc1[C@@H]1C=C(c2ccc(Br)cc2)Nc2nnnn21 101070130 SVRNSCVXSCGTCV-HNNXBMFYSA-N 451.097 4.393 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216349149 SJPVSCPERHLKIG-HXUWFJFHSA-N 481.083 4.223 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccccc2Cl)s1)c1ccc(Cl)cc1 222699125 AYSLKFOOQBTPHW-UHFFFAOYSA-N 471.391 4.008 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 223253410 YJGDZHHAUVLSQY-HZPDHXFCSA-N 465.363 4.299 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCO2 223266428 HQKZAEXJINCBDS-RUZDIDTESA-N 472.585 4.433 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223481692 HXVSTFMSXSSDHQ-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223526378 HYWRHWCQQCIIAX-SANMLTNESA-N 496.991 4.260 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223546040 VBFCJQDTRALFTJ-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 223657112 RLYCGYNUPRAPNV-HXUWFJFHSA-N 493.069 4.375 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(OCC)cc2)o1 223667981 NGAZNFKFHZHZJF-PKTZIBPZSA-N 451.548 4.276 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1C 223748695 YNIYWWCAOBVAIP-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223784023 SNGSVOGBILBPEL-HXUWFJFHSA-N 453.004 4.203 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 224039458 QLGCTBIITLAXSU-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CN(c1cccc(C(=O)NCc2ccccc2CN2CCCC2)c1)S(=O)(=O)c1ccccc1 224799271 MHJIRAXDGLZDCJ-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)s1 225202008 VKOMPLSRDMCQNF-UHFFFAOYSA-N 450.545 4.151 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)s1)c1ccc(Cl)cc1 225202230 ROFGRPLGYXHTHI-UHFFFAOYSA-N 470.963 4.496 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 225349989 IACKZDQMUDVEJR-RTBURBONSA-N 458.624 4.269 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)(C)C 225494972 LWHIZCQEZPSFFB-INIZCTEOSA-N 461.400 4.289 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 225757266 ZAYZOWDNIMJFCV-IBGZPJMESA-N 482.602 4.469 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 225852400 ATYGUCIEYQGNPR-NRFANRHFSA-N 496.629 4.476 0 40 JIAB Cc1cc(Nc2cc(CC3CCN(C(=O)c4cccc(Cl)c4F)CC3)nc(N(C)C)n2)[nH]n1 257333971 YDYCCKRHYHOBPO-UHFFFAOYSA-N 471.968 4.205 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C(C)C 260926750 JMNTVOPSCZNERI-CVEARBPZSA-N 468.566 4.437 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCC2 260951499 YGRXMOWAVMFHBF-NLFFAJNJSA-N 454.636 4.027 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 408597062 ZMFIPOVHYCYXBU-CQSZACIVSA-N 459.522 4.106 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)c3cccs3)CC2=O)cc1 408638587 SIHMRTVMWZAAJF-INIZCTEOSA-N 451.500 4.328 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)c(C)c2)CC1=O 408646696 WCJMZYPCQBNCEM-PUHATCMVSA-N 486.568 4.362 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]12 408648865 KJXDBEIHWPXBCC-YFZFPPMRSA-N 471.340 4.431 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 408658116 UXFIJBCDRHFQCM-PBFVBANWSA-N 471.340 4.265 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)cc1 408669551 WLXRCROATUJZBP-IBGZPJMESA-N 474.513 4.412 0 40 JIAB COCCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(C)c(Cl)c2)n1 408692135 FBDHYDJPAKSUDO-UHFFFAOYSA-N 463.763 4.425 0 40 JIAB NC(=O)c1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408705010 XBQZXOKXIMYSRN-DEOSSOPVSA-N 465.962 4.465 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1 409160112 XQNMAMHIGYAKGR-HXUWFJFHSA-N 491.975 4.069 0 40 JIAB CC(C)N(CCOc1ccc(CN2CC[C@H](O)[C@](O)(COc3cccc(Cl)c3)C2)cc1)C(C)C 585270994 DZGFWCDYIGWDQQ-RRPNLBNLSA-N 491.072 4.214 0 40 JIAB O[C@@]1(COc2ccc(Cl)cc2)COCCN(Cc2cccc(OCCCN3CCCCC3)c2)C1 585281373 ZITIUKLLIMZWCQ-HHHXNRCGSA-N 489.056 4.237 0 40 JIAB COc1ccc(-c2noc(CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)n2)cc1OC 604405934 UJEAERFSSRIHIJ-HCUOBIAZSA-N 492.620 4.108 0 40 JIAB biogenic Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCNC3=O)C2)oc2ccc(F)cc12 643557593 VANAIRKGKDIVPW-HHHXNRCGSA-N 480.536 4.013 0 40 JIAB CCN1CCN(Cc2ccc(OC(C)C)c(Cn3ccnc3)c2)CCOc2ccccc2CC1=O 643568939 VLCZEBPDVBJCEZ-UHFFFAOYSA-N 476.621 4.004 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CC[C@H]3CCCO3)Cc3ccccc31)N2Cc1ccncc1 643577256 CCXDRXGYBHNCPV-KWXIBIRDSA-N 490.648 4.159 0 40 JIAB CCn1nc(C)c(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3cccc(c3)OCC2)c1C 2037980959 OQSFLLKUHUGFME-CLJLJLNGSA-N 468.642 4.204 0 40 JIAB C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]21C)C(=O)O 2061001090 CNWPIIOQKZNXBB-ALWZALSJSA-N 450.660 4.475 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)c(OC)c1 924436 IBRROWSLRLPORB-UHFFFAOYSA-N 465.510 4.216 0 40 JIAB COC(=O)c1ccc(NC(=O)c2sc3nc(C)cc(=O)n3c2C(=O)Nc2ccc(Cl)cc2)cc1 1320899 XIZOBGZOPWILIU-UHFFFAOYSA-N 496.932 4.009 0 40 JIAB c1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(C3CCCCC3)CC2)cc1 1328034 ZBNXYKLKXOYIEO-MHZLTWQESA-N 467.621 4.309 0 40 JIAB C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@@H](O)[C@@]21C 2099080 XJBYWFYXIAOOJI-ICQZIJBHSA-N 479.448 4.400 0 40 JIAB biogenic Cc1cc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(C)n1C[C@H]1COc2ccccc2O1 2664550 NBBCCJFULRNZJQ-SFHVURJKSA-N 473.481 4.091 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1 2970976 FQKVNXKIEBBHRT-UHFFFAOYSA-N 473.554 4.467 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N(Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1 8691427 NFULZXZXQGMPOX-BFYDXBDKSA-N 450.815 4.447 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccncc2)cc1F)c1ccc(Cl)cc1Cl 8810514 MRTDLQZGSFQUBU-UHFFFAOYSA-N 454.310 4.258 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3Cl)cc2Cl)CC1 8832521 MNDNJPSZNWRZRR-UHFFFAOYSA-N 450.366 4.460 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)cc2)cc1 9126854 WYDLLWYRPXKUPU-UHFFFAOYSA-N 488.525 4.122 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1ccccc1 9194535 XNVLNLZPUJFXTJ-UHFFFAOYSA-N 456.951 4.105 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C(C)(C)C)no3)nnc2-c2ccncc2)cc1 9207858 RJDHVOLBOLHFAA-UHFFFAOYSA-N 464.551 4.354 0 40 JIAB C[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9338569 QJAGQSYONZKKQY-OAHLLOKOSA-N 496.662 4.026 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc2)C1 9478182 SYLHBJOXJHSZAD-LJQANCHMSA-N 493.633 4.344 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)Nc1ccccc1C(=O)NC1CC1 9478462 VXTUUBIFTASZJT-UHFFFAOYSA-N 484.585 4.011 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)o3)cc2C1 9481057 QRBZSJBFFQCOKS-WDEREUQCSA-N 455.565 4.212 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)cc1 9502007 FTQUDQNAWSPCPN-UHFFFAOYSA-N 461.562 4.355 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1ccc2c(c1)OCO2 9531010 LBMLXYIEMDIKNM-JOCHJYFZSA-N 486.343 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)COc4ccccc4C)ccc32)cc1 9569264 ICHWVXVYOBSQKE-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9594880 YAOGSIGEKMVZOO-QGZVFWFLSA-N 456.930 4.274 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O)NC1CCCC1 9616897 BAEOJOVQGZWLJK-UHFFFAOYSA-N 453.970 4.094 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)N[C@@H](CC(C)C)C2=O)cc1 9631022 QWFBUMWUQLULKM-IZZNHLLZSA-N 498.583 4.493 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2c(C)noc2C)ccc1N1CCCC1 9672327 RGNMNCKERPZSQU-UHFFFAOYSA-N 498.605 4.272 0 40 JIAB CC(=O)N1C[C@@H](C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)Oc2ccccc21 9725903 GAYASZKUZUPWDJ-VWLOTQADSA-N 470.504 4.109 0 40 JIAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cc(Cl)ccc4C)c(C)n3n2)cc1 9808978 VQFZHTRZHPWKBF-UHFFFAOYSA-N 483.981 4.034 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)cc1 9949483 NGJFDFDAKIPJNJ-XXBNENTESA-N 477.634 4.087 0 40 JIAB CCNC(=O)c1cccc(NC(=O)c2ccccc2OCC(=O)Nc2ccc(OC)c(Cl)c2)c1 9983281 AJZZBXRWHDTOKR-UHFFFAOYSA-N 481.936 4.368 0 40 JIAB CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3cccc(O)c3)=NN12 10214574 XAKVNRUAPFHONB-NRFANRHFSA-N 451.523 4.283 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 10434110 QXORUWOJZAXHGD-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11069591 XFRBVDDECMBSOW-KBPBESRZSA-N 463.365 4.016 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1 12468164 VVRFPZGMAOIQBS-JKSUJKDBSA-N 482.894 4.177 0 40 JIAB Cn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 12710590 NUGSPIKLUDYUMX-UHFFFAOYSA-N 462.531 4.049 0 40 JIAB CCCn1c(CN(Cc2ccco2)Cc2ccco2)nc2cc(S(=O)(=O)N(C)C)ccc21 12734796 NTXWDYJEEDWDOJ-UHFFFAOYSA-N 456.568 4.085 0 40 JIAB CC(=O)Nc1ccc(CC(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)c(C)c3)c2)cc1 12780555 BBKBKRZZXOWZTG-UHFFFAOYSA-N 451.548 4.244 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C 12821378 XLLUWGQDWIANQD-GFCCVEGCSA-N 464.638 4.169 0 40 JIAB C[C@@H](Sc1nnc([C@@H](C)Oc2ccc(F)cc2)o1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 12914737 HBRGVTXQGQAZFZ-GHMZBOCLSA-N 476.555 4.117 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)c1 13096527 KSJSMZKPRWENSC-QFIPXVFZSA-N 468.575 4.231 0 40 JIAB COc1cc([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C3=C2C(=O)OC3)cc(OC)c1OC 13567531 KBGKTWXZIUUNJK-HNNXBMFYSA-N 463.408 4.063 0 40 JIAB Cc1c(CC(=O)NCCN2CCOCC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13627179 MTCAEDWOYDZAMJ-UHFFFAOYSA-N 480.948 4.159 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1)c1ccc(Br)cc1 13896770 MRGOLZTZTRADNB-RTBURBONSA-N 486.318 4.094 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)ccc1OCC(=O)N1CCOCC1 14137567 FZZIWOQJZYCPSM-UHFFFAOYSA-N 460.530 4.242 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N(Cc4ccccc4)Cc4ccco4)C3=O)ccc2c1 14232909 KCZDRPPQPCOTIJ-LJAQVGFWSA-N 497.551 4.437 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c(OC(C)C)c(OC)c2)c1 14255055 OWWGHQZHNLAGGQ-UHFFFAOYSA-N 454.976 4.419 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C 15940708 NAZMBPUGMMKVNL-CCEZHUSRSA-N 477.540 4.087 0 40 JIAB CC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)cc1 16838144 XAPSLOODLLALJT-UHFFFAOYSA-N 465.531 4.464 0 40 JIAB COCCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1c[nH]c2ccccc12 16942931 QJYZQZOPOZEHBC-UHFFFAOYSA-N 455.971 4.135 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 18046222 MDYJMTVBUCUDLE-DSITVLBTSA-N 458.514 4.372 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18203117 YYCWKDXPSYAECO-AFXVXQJMSA-N 455.901 4.102 0 40 JIAB O=C(CN1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CC1)Nc1ccccc1Cl 19602759 CABJLCFPBKRXRT-SOFGYWHQSA-N 452.769 4.443 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1ccc(F)c(F)c1 20020456 CHSVFKIZFMRJHE-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20461202 HEFZTXMXBHZOJJ-XMMPIXPASA-N 452.576 4.466 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 20737365 AGLWBCJJODQCJI-GHTZIAJQSA-N 473.360 4.158 0 40 JIAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 22784815 ZADAPHYQISXYIH-MSOLQXFVSA-N 470.589 4.472 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccccc1Cl 23109130 YATGNFFMQFGVET-UHFFFAOYSA-N 483.981 4.073 0 40 JIAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 23244000 YLYQNZXLPBCDQO-UHFFFAOYSA-N 487.442 4.126 0 40 JIAB COc1cc(CN(C)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)ccc1OCc1ccccc1 23818135 DWCLCUMWKCMRIH-SIBVEZHUSA-N 451.567 4.164 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114216 NPNDYSPQAGRAPE-UHFFFAOYSA-N 481.555 4.324 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1C 26418239 KMQUVBAOEKKBQV-OVUQOOGMSA-N 484.637 4.246 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)o2)cc1 27664422 KZLUMMBAIZJELT-UEXGIBASSA-N 478.448 4.315 0 40 JIAB CC1=C[C@@H](CNC(=O)C(C)(C)C)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881748 IOAUIYWESWGONT-VABKMULXSA-N 454.659 4.137 0 40 JIAB biogenic,in-vitro COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3ccncc3)nn1-c1ccc(Cl)cc1)C2 31820393 WIRJPELHHIILCY-UHFFFAOYSA-N 460.921 4.439 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1Cl 32127686 LEDFRGFGNBJLPW-UHFFFAOYSA-N 477.011 4.312 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 32966458 OYOPELWFJFLMJI-HSZRJFAPSA-N 479.964 4.307 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc3c(cc2C(C)=O)OCO3)cc1 33393317 WUZFTEJDOOKIAU-UHFFFAOYSA-N 466.515 4.085 0 40 JIAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OC(C)C 34714308 ZNVJPHJXDCLNIJ-UNOMPAQXSA-N 468.506 4.074 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@H]1c1cccc(Br)c1 40152340 ADISSAPQFOJWQU-FQEVSTJZSA-N 473.323 4.184 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 44441143 KLBNPQZWRZYGSE-LJQANCHMSA-N 480.615 4.317 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 44846120 ZYQUTHLQEZJKJV-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1 48302174 MUPROMQFJYKMOJ-AWEZNQCLSA-N 469.950 4.313 0 40 JIAB COc1cccc([C@@H]2[C@H](Oc3ccc(C(F)(F)F)cc3)C(=O)N2C[C@@H]2CCCO2)c1OC 48311728 RIZFCXMDVGFJGB-SCWSEQNSSA-N 451.441 4.233 0 40 JIAB COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608621 XISRVZRRZFUWGB-SANMLTNESA-N 498.587 4.163 0 40 JIAB COc1cc(COCC2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc(OC)c1 77191487 HJUYVZKRAJPHAO-UHFFFAOYSA-N 457.951 4.114 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 89639182 MWHPUAYHAKVXCV-UHFFFAOYSA-N 481.393 4.359 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)/C=C/c2ccccc2)CC1 97133829 KJSWRXSAKVWKSA-ABBSBBEWSA-N 473.617 4.217 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(F)ccc21 100821161 JNEPOXSIDWASOU-PZOYZJAPSA-N 461.584 4.166 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Cl)c3n2C)cc1 100821293 DSKIYMFNDIMABB-GYHWCHFESA-N 471.991 4.459 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102530262 HHYMFRJITQERRX-WCAYHLDQSA-N 463.331 4.259 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nc(-c3cccs3)no2)cc1 170623684 MMZRGIAYUBMXIW-UHFFFAOYSA-N 455.517 4.443 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1 216283307 SBUYFJPHIAESKL-UHFFFAOYSA-N 495.004 4.422 0 40 JIAB CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccc(C)cc1 216823934 PQIRVMHXWATNAN-UHFFFAOYSA-N 451.264 4.210 0 40 JIAB CN(C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)c1ccc(F)cc1 222822832 XLOXSJDLYQAXBX-UHFFFAOYSA-N 474.941 4.272 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)COc2ccccc2Cl)cc1 222955363 XJRYPVOLAOKKLJ-IBGZPJMESA-N 496.991 4.470 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223714795 QJNOFJOLJIHIAM-FCHUYYIVSA-N 477.615 4.408 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 223916906 SPNWWAIMVKOIJM-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223956597 WWWUNMJGUFQRJL-HXUWFJFHSA-N 453.004 4.005 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccco2)cc1 225211052 MVIRNXXPDSXRGN-RPBOFIJWSA-N 487.585 4.286 0 40 JIAB CN(c1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)c(Cl)c1)S(C)(=O)=O 225473769 XRMLKTSVTRMQEO-UHFFFAOYSA-N 469.013 4.132 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 225514636 OGAGZRXPMXWONF-DVECYGJZSA-N 456.583 4.113 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225661342 WJRVWQUYUYOSNH-NRFANRHFSA-N 462.612 4.134 0 40 JIAB Cc1ccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225805228 SQDYFWMPOXLHIV-UHFFFAOYSA-N 489.018 4.430 0 40 JIAB S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1 225982250 PJMYKEIJNGBXFR-UHFFFAOYSA-N 480.682 4.102 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 226021434 UJQJVZJBPNCQJY-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)[C@H]1COc2ccccc2O1 245230284 ORBZLGTZXQISKO-RCXJIHSJSA-N 478.589 4.024 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500452 OTPUNYOKLNZLCX-IFMALSPDSA-N 468.602 4.213 0 40 JIAB Cc1ccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccccc3OC(C)C)CC2)cc1 257292164 QKGRYBLNMUBQGH-GPXNEJASSA-N 468.594 4.227 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)cc1C 408557128 LFNNDBGNXZFNHG-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1 408582499 CULDFRRKHHNPKW-BWKNWUBXSA-N 450.604 4.022 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)cc3)C(=O)[C@H]2C1 408637852 AKAPOUTZSUJRSA-WTNAPCKOSA-N 492.959 4.453 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccccc1 409021416 GIRMMNJEUPJKBY-YJADQXIJSA-N 497.016 4.239 0 40 JIAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c2ccccc21 409122869 CORQASMVZZHEET-NDENLUEZSA-N 454.479 4.069 0 40 JIAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1F 409159364 ZQYZTWIEEMUTQX-UHFFFAOYSA-N 499.612 4.295 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 409377940 KTQZXFDTGRWTDC-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccn(CCN2CCOCC2)n1 521330282 HCRJLKQFHCEZRG-UHFFFAOYSA-N 492.023 4.443 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)Cc3c(C)oc4ccccc34)CC2)c(Cl)c1 1126481575 AOELBLOFLOJSGO-SFHVURJKSA-N 454.954 4.384 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(C(C)=O)(c4ccccc43)[C@@H]2C1=O 687237 XOOMMFUXTUNRRN-ZCOIRKDISA-N 457.913 4.488 0 40 JIAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 687781 OWPBHRUGXIATRX-UHFFFAOYSA-N 485.654 4.311 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2Cc2ccccc2)s1 874167 BMGDPQLRMHROCU-UHFFFAOYSA-N 466.592 4.147 0 40 JIAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 931958 VOBDQVQUWFBOAE-HHHXNRCGSA-N 497.530 4.250 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1F 1339285 OBXAHLJQZGOURF-VWLOTQADSA-N 487.491 4.156 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374367 PJFKNNJGHVJRNQ-OAQYLSRUSA-N 466.611 4.493 0 40 JIAB COc1ccc(C(=O)[C@H](c2ccc(OC)cc2)[C@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1 1624355 APMKABRGHZKDQU-OFVILXPXSA-N 451.906 4.472 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)c1C 2640973 SKZRVYBBHDIKAB-LJQANCHMSA-N 494.544 4.106 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)o2)c1 3426294 WSCNLLDNBRTKIA-UHFFFAOYSA-N 470.576 4.223 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1 3448666 FCZXXGPLVIGIBI-MRXNPFEDSA-N 492.557 4.121 0 40 JIAB CCOc1ccccc1-n1nnnc1SCc1nnc(-c2ccccc2Br)o1 3496856 MKLWPFRNSYYUCW-UHFFFAOYSA-N 459.329 4.166 0 40 JIAB Cn1c(SCC(=O)N(CC(=O)NC(C)(C)C)c2ccc(Cl)cc2)nnc1-c1ccccc1 6074325 QBVPITOKFYHWPC-UHFFFAOYSA-N 472.014 4.176 0 40 JIAB CC(C)(CC(=O)O)CC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(-c3cccc(C(F)(F)F)c3)c(=O)n1C2 8300104 HZVAPZAVWOBWIN-DOTOQJQBSA-N 476.495 4.371 0 40 JIAB biogenic,in-vitro O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8723437 ZDSDGKDLQQMAAD-UHFFFAOYSA-N 494.579 4.344 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 8726322 LPVDAQAIFKXMTM-OAQYLSRUSA-N 483.644 4.450 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)c2cc(C)n(C3CC3)c2C)nnc1N1CCOCC1 8894000 MXIINKHWALTXDX-UHFFFAOYSA-N 451.596 4.141 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@H](CNS(=O)(=O)Cc2ccc(Cl)cc2)c2cccnc2)cc1 9007378 SXLSHHBRCBPLGG-HSZRJFAPSA-N 493.050 4.493 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2cc(-c3cc(OC)c(OC)c(OC)c3)nc3ccccc23)CC1 9096776 CBIWBHYEFXMTSH-UHFFFAOYSA-N 478.545 4.343 0 40 JIAB COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)ccc1OCc1ccccc1 9180229 SQPDZHYYMGNPFP-QGZVFWFLSA-N 463.486 4.229 0 40 JIAB COCc1cc(C)nc2sc(C(=O)Nc3cccc(I)c3)c(N)c12 9236091 AJJGFPYLDQWIGJ-UHFFFAOYSA-N 453.305 4.190 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N[C@H]1CCSc2ccccc21 9245501 JDIFHSLLNFJXGH-NRFANRHFSA-N 480.611 4.414 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3F)c3nc(C)ccc3c2=O)c1 9268221 CVGBNRMVHMQKAR-UHFFFAOYSA-N 479.895 4.376 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)c1C 9284930 USWOHTNGNOEUJA-UHFFFAOYSA-N 465.623 4.243 0 40 JIAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 9317720 BHSJRFVFIQKXCW-QFBILLFUSA-N 465.579 4.229 0 40 JIAB Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9345998 FVKIUMNANHZUJM-MBDNFAEBSA-N 457.509 4.328 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Nc2ccccc2F)cc1 9350178 PEGZQZRLVLPCKZ-UHFFFAOYSA-N 464.497 4.242 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2cc(C)nc3c2cnn3Cc2ccc(C)cc2)CC1 9378751 IMBXZZRBGCDTRE-UHFFFAOYSA-N 469.589 4.458 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc(C3CC3)nc21 9477635 BUOAGUJYACDJHT-UHFFFAOYSA-N 475.549 4.109 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2cccs2)C1=O 9481683 ZLIGPNCRQSCZCN-WIOPSUGQSA-N 479.627 4.227 0 40 JIAB Nn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9541974 NPOBNOFNQKZPMF-UHFFFAOYSA-N 460.350 4.087 0 40 JIAB C[C@H](c1ccccc1)n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O 9544792 QARHYZXHTXHHFZ-MRXNPFEDSA-N 471.538 4.312 0 40 JIAB O=C(Nc1nc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)NC1CCCC1 9573687 RJZFGWOKEGWTII-UHFFFAOYSA-N 481.544 4.117 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3sccc3C)cc2)cc1 9578891 TUICDKBIYWQGEU-UHFFFAOYSA-N 456.589 4.010 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 9601982 OXGKYNNEIPSMRM-HSZRJFAPSA-N 482.500 4.005 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(Cl)cc4)c3C)ns2)c1 9638459 IONJXYGCBBNFCJ-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB CCOc1ccc(SCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)cc1 9711942 QZKMBZJINIZWNC-UHFFFAOYSA-N 464.543 4.475 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1 9750383 HRUCZJDJANRGTH-QGZVFWFLSA-N 465.531 4.061 0 40 JIAB COc1cc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)ccc1O 10353025 JGLOVSIRAJTRJQ-OAQYLSRUSA-N 450.520 4.046 0 40 JIAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(N4CCCC4=O)c3)c2C1 11520976 WIDWXRVYCFPXHU-KRWDZBQOSA-N 457.530 4.282 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CC(C)C)[C@@H](C(=O)NC(C)(C)C)c2ccccc2Cl)no1 12491804 SRXQWFIFTIWWGW-JOCHJYFZSA-N 477.005 4.496 0 40 JIAB COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cc1NS(=O)(=O)c1ccc(F)cc1 12532479 IHOVJMCADFBIHX-UHFFFAOYSA-N 478.885 4.270 0 40 JIAB CCN(Cn1nc(-c2ccccc2)n(-c2ccc(C)c(C)c2)c1=S)[C@@H]1CCS(=O)(=O)C1 12554836 SWKKIAKHLAWBTM-OAQYLSRUSA-N 456.637 4.154 0 40 JIAB Cc1cccc(Oc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)noc4C)C3)cc2)c1 12621467 XMOLOMVSMUXNHY-IBGZPJMESA-N 469.563 4.432 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1Cl 12887939 SCEKGASMHKGKCN-CQSZACIVSA-N 499.416 4.043 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 13030995 GOJXOTIIZYMJNK-HHHXNRCGSA-N 488.636 4.449 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)ccc1OC 13031816 HRPGLWMOAWVRFV-GXDHUFHOSA-N 488.606 4.319 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 13100756 NHBHQGPHIZCAKS-MNOVXSKESA-N 480.316 4.412 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1C 13506858 NNZFZMLBSNSWPK-SANMLTNESA-N 489.572 4.160 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1F 13508218 PEDXYYMZYUBDMK-RUZDIDTESA-N 492.551 4.075 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)[C@@H](C)C1 13535333 LWNJXRFVKUGEFA-JKSUJKDBSA-N 484.984 4.154 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)CC1 13671049 CBVNCHUSDYJTCX-UHFFFAOYSA-N 498.476 4.427 0 40 JIAB CC[C@H](C(=O)Nc1ccc(I)cc1C)N(c1ccc(C)cc1)S(C)(=O)=O 13713567 SEJRABOUSCCING-GOSISDBHSA-N 486.375 4.091 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N(C)Cc2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)c1 14114861 FSJSQUNPRVRSBW-ZEQKJWHPSA-N 494.661 4.288 0 40 JIAB CCc1ccc(-c2nc(C(=O)NC[C@@H](c3ccc(OC)c(OC)c3)N3CCOCC3)cs2)cc1 14245769 GRQTWFOCWKLCLS-QFIPXVFZSA-N 481.618 4.193 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1 14271108 KBPNSUVDWCFINF-RMKNXTFCSA-N 466.344 4.443 0 40 JIAB CCN1CCN(c2ccc(NC(=O)COC(=O)Cc3sc(C)nc3-c3ccc(C)cc3)cc2)CC1 14901740 YPOIHEYTTURIOF-UHFFFAOYSA-N 492.645 4.293 0 40 JIAB Cc1sc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccc(F)c(F)c1 14910779 AOLPMOOZNHXMDJ-CQSZACIVSA-N 471.485 4.160 0 40 JIAB CCCn1cc(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c2ccccc21 15019778 IXIZTZABUQJXAH-UHFFFAOYSA-N 497.646 4.121 0 40 JIAB O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(NC(=O)c2ccccc2Br)cc1 15772039 OXHPHXFSOQTHPL-UHFFFAOYSA-N 484.331 4.128 0 40 JIAB CC(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)cccc12 16574998 LBMUVEMBTJBEFI-DEOSSOPVSA-N 497.617 4.416 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(CCC(N)=O)n2CC(C)C)c2ccccc2)cc1 17274571 KJHCGAKMQBCPMQ-QFIPXVFZSA-N 451.596 4.133 0 40 JIAB Cc1cc(Cl)cc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 17859022 JKWSHLSPBIADBM-OKILXGFUSA-N 480.011 4.308 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1 20009520 HNJQEYVSLXNLBN-HXUWFJFHSA-N 458.967 4.185 0 40 JIAB CC1CCN(Cc2ccc(NC(=O)COCc3cc(-c4ccc5c(c4)OCO5)on3)cc2)CC1 20531673 VDKOLXQRQTWJSB-UHFFFAOYSA-N 463.534 4.458 0 40 JIAB CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 20637623 SCEUGDRPLYRZME-FCHUYYIVSA-N 451.523 4.191 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)C12CC3CC(CC(C3)C1)C2 21442657 JIXBKHUTYRGGSM-DUXBZUBYSA-N 465.623 4.051 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3ccc(Cl)cc3)cc(=O)n21 21797369 BAYUJGSOIFNCOB-UHFFFAOYSA-N 483.981 4.264 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)N1CCN(Cc2cccs2)CC1 22019130 NKGIACSOPZKOER-UHFFFAOYSA-N 475.643 4.432 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1Cl 22532828 ZOLMDDQZPHCFSX-JTQLQIEISA-N 452.001 4.151 0 40 JIAB Oc1c([C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccco3)nn12 22852630 MXUXKZYYBXDVHK-LJQANCHMSA-N 465.510 4.400 0 40 JIAB O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23236593 RHUKQGPAOFSLPN-UHFFFAOYSA-N 470.982 4.156 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)OCc1csc(Nc3ccccc3)n1)C2=O 23845328 MXCPYUWKXWQQKM-IQMFZBJNSA-N 456.568 4.067 0 40 JIAB O=C(NCCSC1CCCCC1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613413 WGHPPZNXXVMKKI-UHFFFAOYSA-N 477.067 4.203 0 40 JIAB COc1ccc(CNC(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)cc1OC 27970313 ZJYGGMRLVUPYQE-UHFFFAOYSA-N 458.356 4.258 0 40 JIAB CCOc1ccc(C(=O)Nc2ncc(I)cc2C)cc1Br 32125162 UCPNBZORDNJXHJ-UHFFFAOYSA-N 461.097 4.408 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccc(F)cc1 38754282 PISPMLIYDPUIJI-HNNXBMFYSA-N 483.403 4.007 0 40 JIAB O=C(O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2F)cc1 40266898 NBKIALOWNLWSCJ-GOSISDBHSA-N 459.275 4.189 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)cc1 40484427 LFGVJJNJYJWPHZ-UHFFFAOYSA-N 454.461 4.297 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccc(F)c(Cl)c4)c3C)cc(=O)n2o1 41089637 QPXUXVNSKDZWAG-UHFFFAOYSA-N 469.856 4.306 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1Cl 44848122 PVURBSVPOZVMOP-DEOSSOPVSA-N 472.994 4.329 0 40 JIAB CC(C)c1ccc(CCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44848933 FCBWKFKXYLRZNF-UHFFFAOYSA-N 463.043 4.364 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 44873925 SYDFOONUXSDUJE-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1OCC 44904820 HIIQPTQVQVIWCX-IBGZPJMESA-N 474.623 4.291 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccccc4)no3)CC2)cc1 49006485 NDJJKAISUAXWTR-UHFFFAOYSA-N 469.545 4.340 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(=O)OC(C)C)ccc1Cl 58370503 YOLIXSYIRRNOOX-UHFFFAOYSA-N 462.749 4.477 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3ccsc3c2=O)cc1 67689867 UQHYAKDPBRQILU-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1OC 68713086 UDBKPBGJXXVPJI-RUZDIDTESA-N 451.906 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2(c3ccc(F)cc3)CCC2)Cc2ccco2)cc1 69950990 IVHLETIEOKSXHQ-UHFFFAOYSA-N 456.539 4.114 0 40 JIAB O=C(Nc1cccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1)c1ccncc1 71792668 YNDBEUFCIFYJMJ-DEOSSOPVSA-N 480.524 4.436 0 40 JIAB CC(=O)O[C@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1 72190316 XHRJNOXRTTZFEQ-IPMKNSEASA-N 453.274 4.054 0 40 JIAB in-vitro C[C@H](CCC(=O)NCc1ccco1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72325088 OWWWDLMFDAWDJU-SVBDTJCISA-N 487.681 4.274 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)c1 89614346 QUORZTWVAWQKES-QFIPXVFZSA-N 477.630 4.304 0 40 JIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 216340485 SPLPSYJRMKNCHV-HXUWFJFHSA-N 460.596 4.283 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222674213 COIJBGBKHLZWOL-CQSZACIVSA-N 453.366 4.107 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3cccc(OC)c3)c(C)c2)cc1 222809086 QPAPBWFSUBESKY-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223063968 KKYPFVPQGMWQII-SVBPBHIXSA-N 456.586 4.164 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 223186746 OUDQABBURBCZLE-CJAUYULYSA-N 462.571 4.009 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1 223253093 SOXSDVILHJQKMG-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223283615 UJPIPZPYJBSHAI-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)Cc1ccccc1Cl 223295642 SUECKMGJHBGIKA-UHFFFAOYSA-N 458.967 4.319 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 223404104 DISSREGQUBZZMU-GOSISDBHSA-N 483.790 4.043 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 223968665 UZMZRMHURQCINY-TUACAJSNSA-N 461.591 4.198 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)S(C)(=O)=O)c1 224325816 RIUIKHLUITXWOU-UHFFFAOYSA-N 495.620 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669653 VWUWXCRCTIALCX-UHFFFAOYSA-N 499.677 4.032 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224794197 VEOLGMXBDJJNOB-OAHLLOKOSA-N 488.528 4.146 0 40 JIAB CCOc1ccc(C(=O)NCc2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224798869 AOHHFWNTIXEATC-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1Cl 224888348 XTJKFGWTGYXIIJ-LBPRGKRZSA-N 450.866 4.340 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224934749 LQHDKPATWAAFNB-IBGZPJMESA-N 462.015 4.121 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1cc(Br)ccc1OC 225123606 DBNMMJGXZKXGKG-OAHLLOKOSA-N 456.358 4.047 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)NS(C)(=O)=O)cc1 225957555 DPKKCHSJUMWSFU-QFIPXVFZSA-N 486.977 4.199 0 40 JIAB O=C(C[C@]1(O)C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21)c1ccccc1 226762575 KJCJRLPRZBQYEG-GDLZYMKVSA-N 454.570 4.406 0 40 JIAB CC1(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCCC(=O)N3)C2)CCN(C2CCCC2)CC1 257201012 AFUPGKZSMSJCQI-WNCULLNHSA-N 455.618 4.225 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1cnn2c(O)cc([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12 257204965 AXBNTKYLXWTQMZ-ZDUSSCGKSA-N 465.872 4.000 0 40 JIAB COc1ccc(C2(C(=O)N3[C@H]4CC[C@H]3CC(Cc3cccn5nccc35)C4)CCOCC2)cc1 257342796 ZQEKTVRRNOLWSJ-ZEQRLZLVSA-N 459.590 4.403 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408662155 NBRBAIJJWLWRCF-MFRYECHYSA-N 485.323 4.100 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)c1 408922734 RRFRUKQZGBTZDY-LHHJGKSTSA-N 456.495 4.296 0 40 JIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@@H]2Oc3ccc(Cl)cc3NC2=O)cc1 408972015 NSKHDBVBLUXWOR-QFIPXVFZSA-N 481.936 4.248 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2Cl)[C@H]1c1ccccc1)c1ccc(F)cc1 409055138 CUJAAFULGTXQIB-ZMAOBILYSA-O 457.312 4.149 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)NC2CCCCC2)c1C 409133436 MMEUDZOXXUUKPY-UHFFFAOYSA-N 458.536 4.277 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)cc1 409326894 GCGBNLCCZSDOLF-CQSZACIVSA-N 457.987 4.253 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1OC 409389114 GIPIJCRSKDZSDX-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB Cn1cc(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)cn1 643566265 BNPISNDYWLECDJ-IZZNHLLZSA-N 457.622 4.230 0 40 JIAB CC(C)c1ccc(C[C@@]2(C)Cc3cc(CCC(=O)N(CCO)CCN(C)C)ccc3O2)cc1 2037874992 GZVLLOUAECDFQC-NDEPHWFRSA-N 452.639 4.061 0 40 JIAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)nc1)CCOc1ccccc1C2=O 2037980596 AIWHTUHWVNPLKY-RBBKRZOGSA-N 458.002 4.277 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1 873453 VJFIWYABBRSWPB-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)c1 902528 SGSZWWCQMVEUAN-DEOSSOPVSA-N 490.535 4.239 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(OC)cc3)cc2c1 923462 ZGEUBHGKLAPVKC-UHFFFAOYSA-N 496.560 4.466 0 40 JIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccccc4N4CCOCC4)c23)C1 928929 AJUCALGJUNCLLB-HNNXBMFYSA-N 454.621 4.384 0 40 JIAB Nc1c(C(=O)OC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(Br)c1 2404380 UTPYJRKRWQWCHR-HNNXBMFYSA-N 467.323 4.254 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1 2625014 KUHQGGOUSNQDRM-KPKJPENVSA-N 455.349 4.271 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)s1 2699301 MGNMGOQHCKPKQE-UHFFFAOYSA-N 456.471 4.172 0 40 JIAB Cn1cc(Br)c(C(=O)N2c3ccnn3[C@H](C(F)(F)F)C[C@H]2c2ccccc2)n1 2786107 YBBUCMHYVGVQHA-KBPBESRZSA-N 454.250 4.274 0 40 JIAB CC(=O)c1ccc(N(CC(=O)Nc2cc(F)ccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 3357126 QVQPNWGPIUNBNQ-UHFFFAOYSA-N 458.486 4.310 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Nc1ccc(I)cc1 3425293 WPMUAEKFBUGCOM-UHFFFAOYSA-N 479.343 4.039 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)cc1 3459094 VHOIDCFWOBQDKK-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)c(OC)c1 8609962 FWSPRBPVTWNHQZ-UHFFFAOYSA-N 468.579 4.342 0 40 JIAB aggregator CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COc2ccc(Br)cc2Cl)c1 8774592 HBIMPWKIOBYJIR-UHFFFAOYSA-N 489.819 4.459 0 40 JIAB COc1cc2c(cc1OC)C1=NC(=O)[C@@H](C(C)C)N1C(SCc1csc(Cl)n1)=N2 8873487 BBEVBOKKUVKBCI-OAHLLOKOSA-N 450.973 4.362 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)CSc1nnc(COc2ccccc2Cl)n1C 8936971 HRJFIRDNNVFHNM-UHFFFAOYSA-N 474.011 4.408 0 40 JIAB CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9160502 NGCVXDUSJGYCQQ-UHFFFAOYSA-N 481.556 4.039 0 40 JIAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 9170426 DYMJUGAIDYPDFF-KRWDZBQOSA-N 456.955 4.247 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 9256022 PSEOPQBGLNWWPO-GOSISDBHSA-N 461.591 4.316 0 40 JIAB CCCSC1=NC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N=C1c1ccc(OC)cc1 9300041 DHGJVFMSYJWORU-UHFFFAOYSA-N 471.648 4.362 0 40 JIAB COc1ccc(NC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1S(=O)(=O)N1CCCCC1 9314950 KIKCJZIHZHYIKJ-IBGZPJMESA-N 490.647 4.393 0 40 JIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 9339108 TYKHRHXJKSVNPS-MHZLTWQESA-N 487.556 4.012 0 40 JIAB O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2ccc(SC(F)F)cc2)c1)N1CCOCC1 9373455 XOZKDSGZKKWQBK-UHFFFAOYSA-N 494.010 4.485 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9546262 LRZLJMQXXYTXIT-UHFFFAOYSA-N 487.994 4.403 0 40 JIAB COc1cccc(OCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1 9569269 FHCSWWOAEAQCGB-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Br)cc4)nn23)cc1 9578520 PCOBRNVSGUXESE-UHFFFAOYSA-N 482.407 4.460 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N[C@@H](c1ccccc1)c1cccs1 9594734 ONXAMYFECGVJCX-VWLOTQADSA-N 481.577 4.449 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10041864 BFBSPXKCTZTTSH-UNOMPAQXSA-N 457.438 4.378 0 40 JIAB CCCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1 11870008 LZBZYIUAZMTRCV-UHFFFAOYSA-N 457.379 4.219 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)nnc23)cc1 12526670 FVHSOEVPWIOTOC-XGHQBKJUSA-N 491.617 4.075 0 40 JIAB CN(Cc1ccco1)C(=O)Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O 12613996 NZGYOVPMCJHMJB-UHFFFAOYSA-N 482.631 4.424 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccco1)N1CCCCC1 12976398 FGJQWGQGQXWLKV-VQTJNVASSA-N 464.031 4.128 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 13073478 OAGFVDFEWUSGOG-UHFFFAOYSA-N 485.993 4.414 0 40 JIAB COc1ccc(-c2nc(CC(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)cs2)cc1 13116881 QBBVMWDHXSGMMW-QHCPKHFHSA-N 477.586 4.168 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccncc2)n1C1CC1 13128137 BJQRNDZRFISGPG-UHFFFAOYSA-N 481.607 4.317 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506085 ODXWQXVPJRRTEO-XMMPIXPASA-N 479.602 4.467 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccnc1 13506347 FLVHQCIDPAJYEQ-RUZDIDTESA-N 490.629 4.269 0 40 JIAB CC(C)N(C)S(=O)(=O)c1ccc(NCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 14095701 XVAFCQGRMQAJTI-UHFFFAOYSA-N 467.591 4.345 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(Cl)c3)cc2Cl)CC1 14271738 ASEDAZOUOBJJEG-UHFFFAOYSA-N 465.406 4.097 0 40 JIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)C1 14528864 MMWHRLMHDSCURD-IAGOWNOFSA-N 458.603 4.251 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)sc2c1 14856829 ZAFQSMQEVRMDJX-UHFFFAOYSA-N 470.551 4.156 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1 16042544 JNICWLUKFOTQGL-NAKRPHOHSA-N 465.553 4.104 0 40 JIAB biogenic O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)sc2nc3ccccc3n12 16805629 HSNAEFGAFYROFB-BUVRLJJBSA-N 478.533 4.081 0 40 JIAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccc(F)cc3)nc2c1)N1CCOCC1 16839945 WFGNPKLYEPVYHS-UHFFFAOYSA-N 493.535 4.429 0 40 JIAB CCc1ccc(-c2cc3c(=O)[nH]nc(SCC(=O)Nc4cc(Cl)ccc4OC)n3n2)cc1 16842912 NKTFMGVXQGDRJK-UHFFFAOYSA-N 469.954 4.040 0 40 JIAB CCn1c(SCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)nnc1C1CC1 19197634 OWMDYFXTCVKLDO-UHFFFAOYSA-N 481.578 4.176 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 20018260 CTGZWECKBVKJSR-GOSISDBHSA-N 452.576 4.127 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 20022100 SHLXPIADKRIRFB-FQEVSTJZSA-N 494.613 4.401 0 40 JIAB CCOc1cccc(-c2cc(C(=O)Nc3cnn(C)c3C(N)=O)c3cc(Br)ccc3n2)c1 20189863 LIWJUGGNYQPZPS-UHFFFAOYSA-N 494.349 4.148 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1)c1ccccc1 21632240 XRPKILQLYBPNJE-GOSISDBHSA-N 463.559 4.105 0 40 JIAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1nc(-c2c[nH]c3ccccc23)cs1 22357593 BSDOMSRPOYRNCW-UHFFFAOYSA-N 486.523 4.466 0 40 JIAB Cc1ccc(NC(=O)c2sc3nc(CN4CCN(Cc5ccco5)CC4)[nH]c(=O)c3c2C)c(C)c1 22782875 GAEIDVAGRMUJBM-UHFFFAOYSA-N 491.617 4.073 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23497989 YJWNWXUYOGIZGJ-KRWDZBQOSA-N 485.009 4.054 0 40 JIAB C[C@@H](c1nnc(SCC(=O)c2ccc3nc(O)oc3c2)n1-c1ccc(Cl)cc1)N(C)C 23956488 CIMRQMVEIZHHPW-LBPRGKRZSA-N 457.943 4.365 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@](C)(c4cccc(Br)c4)C3=O)c2)cs1 23967754 ZYPDQZOGKKVJNM-JOCHJYFZSA-N 499.390 4.287 0 40 JIAB CC1=C(C(=O)N(C)C)[C@H](c2cccc(Br)c2)NC(=S)N1c1ccc2c(c1)OCCO2 24928220 HAZOQGIHPZXUIX-FQEVSTJZSA-N 488.407 4.018 0 40 JIAB CCCOc1c(Br)cc(C(=O)N(Cc2ccc(C(=O)NC)cc2)C2CC2)cc1OC 26115552 VKOCPVTWXCCDHI-UHFFFAOYSA-N 475.383 4.411 0 40 JIAB COc1ccccc1-n1c(CNc2ccccc2C)nnc1SCC(=O)NC1CCCC1 28047589 KOMSLFWJRBNDEJ-UHFFFAOYSA-N 451.596 4.347 0 40 JIAB C[C@H](Cc1nnc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)o1)c1ccccc1 29378299 JUKUPOQAPGKWPV-GOSISDBHSA-N 464.591 4.385 0 40 JIAB Cc1nc2ccc(C(=O)Oc3ccc(N(C)S(=O)(=O)c4ccccc4F)cc3)cc2nc1C 32740678 YJEJZEIKWZUKSN-UHFFFAOYSA-N 465.506 4.430 0 40 JIAB Cc1ccccc1S(=O)(=O)Nc1ccccc1SCc1cc(=O)n2cccc(C)c2n1 33026281 NZOJCZPTLXUJMQ-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(Cl)c3C)ncc2S1(=O)=O 33265358 CRBKHRVARCQPSP-UHFFFAOYSA-N 474.995 4.365 0 40 JIAB COc1cc(CO)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 35376215 URILPFVDKPAPSV-UHFFFAOYSA-N 482.101 4.116 0 40 JIAB CC(C)(C)c1ccc(C2=NC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)NC2=O)cc1 35432733 JKNVZPILZUNZBI-UHFFFAOYSA-N 493.551 4.103 0 40 JIAB O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1cc(Cl)ccc1Oc1ccccc1 35504038 OCDPMVBZJYMVNL-UHFFFAOYSA-N 485.993 4.077 0 40 JIAB Cc1nc2cc(NC(=O)CSc3nnc(CCc4nc5ccccc5[nH]4)o3)ccc2s1 49448599 ONYVLSVIFGPVTN-UHFFFAOYSA-N 450.549 4.380 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1F 64590575 VRTOBCDBTGUUCG-UHFFFAOYSA-N 485.591 4.394 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)cc1Cl 64774570 KCWXQGDIVSSNNX-UHFFFAOYSA-N 487.969 4.232 0 40 JIAB COc1cc(NC(=O)CSc2nccn3nc(-c4cccs4)cc23)cc(OC)c1OC 67290208 NXSMOWHDLYECPY-UHFFFAOYSA-N 456.549 4.214 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCCC[C@H]3C(=O)N3CCCC3)cc(-c3cccs3)nc21 69977473 WNDHPVMHTRKZBG-FQEVSTJZSA-N 451.596 4.358 0 40 JIAB Cc1nnsc1C(=O)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 70634944 AXJHFBWCMDOQAN-UHFFFAOYSA-N 494.933 4.353 0 40 JIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N[C@@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 71851682 PTADZHOOTQGFRL-IBGZPJMESA-N 490.457 4.307 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN(C)CC(=O)Nc2cccc(F)c2)cc1 89337245 GMJSRBVYCSVQFU-VWLOTQADSA-N 474.536 4.083 0 40 JIAB O=C(CCc1ncc(-c2ccccc2F)o1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 98002796 BHQHCNYTDPOQAK-XSFVSMFZSA-N 465.506 4.266 0 40 JIAB CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N4CC(=O)Nc5ccccc54)n12)CCCC3 100392563 BRBTWBBVBIOQIA-UHFFFAOYSA-N 492.630 4.419 0 40 JIAB CC[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 101231869 QZMZBGTZXZXKEZ-OOJBBXMBSA-N 455.510 4.062 0 40 JIAB COc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 113936720 DVSLCDUZJWRMNO-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB COc1ccc(CNC(=O)/C(=C/c2c[nH]c3ccc(OC)cc23)NC(=O)c2ccccc2)c(OC)c1 215698291 OIMMHSMOJJKHBK-MXAYSNPKSA-N 485.540 4.281 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1 222975201 PKPOLTUXCQRWSL-UHFFFAOYSA-N 468.619 4.422 0 40 JIAB COCc1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223782129 GMPCAQAFULHVOW-GOSISDBHSA-N 454.548 4.419 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 223856039 QPGQEQBCTFGHJN-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB CN(c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)S(=O)(=O)c1cccs1 224236508 UKDGZTLQIKOSGF-UHFFFAOYSA-N 450.969 4.035 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1 224611862 KHZUJMUBUSUVHX-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)c(OC)c1 224781480 GEZSZQCFKCZHNJ-UHFFFAOYSA-N 484.574 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(N2CCCCC2)cc1 224958369 PXNGOYSJDCNMGR-UHFFFAOYSA-N 471.623 4.358 0 40 JIAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225281208 IFOPHZRAOWVCOM-OAQYLSRUSA-N 479.042 4.058 0 40 JIAB COc1ccc(N(CCCC(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1 225514390 SSQOIHAPAOOWRA-UHFFFAOYSA-N 452.576 4.147 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccn(-c2ccccc2)c1)Nc1ccccc1 225517931 LXBYWNIBCSJBJT-JWQCQUIFSA-N 453.571 4.484 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225595271 BNWKTLXVMKXKGL-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB CSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)s1 225808515 VGACXUJRBJUQQL-UHFFFAOYSA-N 485.037 4.139 0 40 JIAB COc1cccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225939563 JYGDJXASXGKBBV-UHFFFAOYSA-N 466.603 4.208 0 40 JIAB Cc1cccc(CN(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)c1 226019236 RUJUBGFFYYTOJI-UHFFFAOYSA-N 470.978 4.265 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)C2CCCCC2)cc1Cl 226052002 BNPDBSDKCUNXCU-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cc2c(F)cccc2Cl)C1 257285877 PJHHNYZOUZJNKD-QFIPXVFZSA-N 453.341 4.238 0 40 JIAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccnc(N4CCOCC4)c3)CC2)n1 257333154 YAJOYTDGRJIIKO-UHFFFAOYSA-N 456.590 4.232 0 40 JIAB COc1cccc(Oc2nccnc2C2CCN(C(=O)c3cccc(-c4cnn(C)c4)n3)CC2)c1 257344638 ZYDCGSAEJZBDPC-UHFFFAOYSA-N 470.533 4.093 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 260899570 MGSBCPWLXAWRJC-HXOBKFHXSA-N 474.623 4.110 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 408544810 XRIKZDQUMPZSNG-QLPFJNHISA-N 492.553 4.464 0 40 JIAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408556520 DHDWKHIJISAAGS-UHFFFAOYSA-N 450.988 4.259 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)c1 408584955 XDQABEGNZDUQDG-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB CC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408593979 RBTDMIXDYAKMPI-GFCCVEGCSA-N 464.893 4.453 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)c(C)c1 408648644 XOIODULRIQQMRA-UHFFFAOYSA-N 483.746 4.320 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1cccc2ccccc12 408652357 CJKDKPBOBVMSLP-FGZHOGPDSA-N 456.498 4.315 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3Cl)CC2=O)cc1 408659562 STOPWNKSRHXRJW-HNNXBMFYSA-N 493.343 4.095 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408694396 FSFUKKYAISWNTJ-UHFFFAOYSA-N 466.003 4.007 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(C)=O)c2)CC1 408700444 GCMGMOYBKWJYPE-UHFFFAOYSA-N 458.580 4.061 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2 408703330 FCGONCDZWCGVLN-UHFFFAOYSA-N 468.531 4.393 0 40 JIAB C[C@H](Sc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)C(=O)Nc1nccs1 408980563 FPCHSIKRFVNCMM-UKTVDESPSA-N 482.612 4.184 0 40 JIAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057495 GQWUYUCPKBCPJY-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCn1ccc2ccc(Br)cc21 524731328 SVTPZBPPDBLFEU-VNZMSGEBSA-N 482.378 4.020 0 40 JIAB biogenic CN(C(=O)c1cccc(OCC(=O)O)c1)[C@@H]1CCC[C@@H](Oc2ccccc2Oc2ccccc2)[C@@H]1O 585263532 DUQRCUWGZZJNJZ-AVPJRLCVSA-N 491.540 4.375 0 40 JIAB Cc1cc(F)cc(CN2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549168894 ZWPYSXFXJOZSFN-RUZDIDTESA-N 463.597 4.349 0 40 JIAB COc1coc(CN(CCOc2cccc(Br)c2)C[C@H]2CCCS2)cc1=O 1617638292 WHFCHRPMNMCYII-GOSISDBHSA-N 454.386 4.188 0 40 JIAB CCO[C@@H]1C[C@@](CO)(NC(=O)c2cc(-c3ccccc3Cl)n(-c3ccccc3)n2)C1(C)C 1634209867 BLWOPTIGNTYVLN-RDGATRHJSA-N 453.970 4.489 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)cc2c1 880220 QMJXXMIXTYAKGF-UHFFFAOYSA-N 479.602 4.475 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccc(Cl)c(Cl)c1 983553 SPFBVDLYPVXRPM-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB O=C(/C=C1\SC(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)C1=O)Nc1ccc(F)cc1 1298486 GUIGFEFPBKIFHI-DHDCSXOGSA-N 467.400 4.001 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(OC)cc3)C2=O)cc1 2093432 ZETONVCQJKAJOK-LBNVMWSVSA-N 481.552 4.070 0 40 JIAB biogenic CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 2434192 VBXSEMJNBAXXOE-ZIAGYGMSSA-N 480.677 4.130 0 40 JIAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC(=O)NC(C)C)c4ccccc4n3)ccc2c1 3313111 BVMFTEHOAUQBME-UHFFFAOYSA-N 471.513 4.455 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O 3347477 CTSCNTZIYGJXQH-HRAATJIYSA-N 468.575 4.100 0 40 JIAB CO[C@]1(c2ccccc2)O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 5664968 ZMXTVZDIPJQASW-UKLVABFPSA-N 490.508 4.055 0 40 JIAB COc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8788813 TXFFZIXQYUGDMP-BTYSJIOQSA-N 465.553 4.408 0 40 JIAB biogenic COc1cc([C@@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O 8829984 IYUMJUKYTCLBDP-XMMPIXPASA-N 484.508 4.191 0 40 JIAB Cc1cc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccc(C(F)(F)F)cc2n1 8870916 YXXDJIXTAQOECR-UHFFFAOYSA-N 451.470 4.327 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1C)C(=O)Nc1ccc(F)cc1F 9095893 TUFFYRZZPXTKTP-GOSISDBHSA-N 459.522 4.092 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1ccncc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9139984 KBJDXDNHQFBKAB-SANMLTNESA-N 469.566 4.352 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccco2)cc1Cl 9238759 DZUURSLYZVUZJB-UXHICEINSA-N 481.965 4.276 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3cccc(-c4csc(C)n4)c3)c2c1 9253589 CJNFXQJHYSESKA-UHFFFAOYSA-N 496.614 4.243 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(SC)C(c2ccc(Cl)cc2)=N3)cc1 9300148 PTVOYUFZIDZGIK-UHFFFAOYSA-N 464.012 4.094 0 40 JIAB CCCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2cc(Cl)ccc2c1=O 9398898 CQHXGXHLLGLMDR-UHFFFAOYSA-N 493.416 4.303 0 40 JIAB Cc1cc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)no1 9442102 YNXSICUQUISIAZ-UHFFFAOYSA-N 477.848 4.078 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)c(=O)c23)s1 9446646 XFXXPBUYIVHWEI-ZDUSSCGKSA-N 464.572 4.259 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)SCC3)c1 9602984 LZYOBWWNHGJSLE-UHFFFAOYSA-N 459.980 4.274 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(Cl)cc1N1CCCC1=O 9723833 AFPPLUXFYBMLKQ-UHFFFAOYSA-N 487.984 4.353 0 40 JIAB COc1ccc(NC(=O)CCc2c(C)n[nH]c2C)cc1S(=O)(=O)Nc1ccccc1Cl 9742701 KGEBUHXYQFONEK-UHFFFAOYSA-N 462.959 4.061 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCC(=O)c2ccc3c(c2)CCCC3)cc1 9812364 ZVSPABYMUHDSFT-LJQANCHMSA-N 470.635 4.436 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c(OC)c1 9963966 XYQMZMVISXEUEV-UHFFFAOYSA-N 465.506 4.273 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 10007619 YZHXJUFGVYODPG-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(OC)c(Br)c4)c3)nn12 10010224 OXXPIYDSTPUSCM-UHFFFAOYSA-N 488.367 4.447 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)cc1 10280551 GHMHLINMPBRBKF-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB O=C(NCCSCc1ccccc1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10282170 SEPNVVUBUCBPQE-UHFFFAOYSA-N 471.019 4.317 0 40 JIAB COc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1 10381580 DWTMWJNKQJHPCS-UHFFFAOYSA-N 450.520 4.010 0 40 JIAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3c(F)cccc3Cl)c2=O)CC1 12414387 XJVIZWXDISZYJC-UHFFFAOYSA-N 492.016 4.398 0 40 JIAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4cccc(Cl)c4)no3)c2=O)cc1 12415510 BCFZMBWDCFOTME-UHFFFAOYSA-N 464.909 4.483 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3C)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12478713 LVXIXGLGNHTNML-JOCHJYFZSA-N 492.605 4.301 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3C)cc2)cc1 12550004 AQRYUWWVPLFCOV-UHFFFAOYSA-N 466.559 4.369 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2cccc(C)c2C)cc1 12583214 IVQWOUGYIBKHBB-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12599891 WPDDIMZKOMZURJ-RUZDIDTESA-N 485.515 4.152 0 40 JIAB C[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1ccccc1Br 12607093 DXXACEHZTQTBAT-AWEZNQCLSA-N 476.396 4.421 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cccn4)nc3)[C@@H]2c2ccccc2OC)cc1 12739121 UZVWEDJAOFFFGC-KCWPFWIISA-N 497.555 4.408 0 40 JIAB Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)c1 12746590 AAGWSYJOAVOQOA-UHFFFAOYSA-N 472.589 4.321 0 40 JIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12867949 WUXWVWZOTUOJQS-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB O=C(O[C@@H](c1cc(F)cc(F)c1)C(F)(F)F)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12915495 LBJYNFLCODBXOC-SFHVURJKSA-N 481.414 4.351 0 40 JIAB Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1N(C)c1ncc(C(F)(F)F)cc1Cl 12955631 GPQBSGDWGOIFAR-UHFFFAOYSA-N 487.191 4.376 0 40 JIAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13028523 PIDNLZMDUWKYHM-MUUNZHRXSA-N 497.599 4.269 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13028541 LMCHRPZUHAOQDR-MHZLTWQESA-N 485.563 4.399 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 13038413 UZAKWTVUZWFRMG-GOSISDBHSA-N 470.591 4.350 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2cccc(C)c2)N(c2ccc(C)cc2)N1 13038496 NOXPTFDQPJMQLD-RPBOFIJWSA-N 450.542 4.423 0 40 JIAB COc1ccc([C@@H]2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1 13136605 MWWQHDHMEKCLAC-XMMPIXPASA-N 468.557 4.142 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Sc1ccccc1)c1ccc2c(c1)OCCO2 13150284 SALQUKZFMFBHGN-UHFFFAOYSA-N 451.529 4.353 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C)cc1S(=O)(=O)NCCc1ccccc1 13581826 LCFNCVPQYRZKSM-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB COc1ccc(Cl)cc1CNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1 13640626 IIGXOLDLZNXNJL-UHFFFAOYSA-N 465.819 4.078 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(C(=O)c4ccco4)CC3)nc12)Nc1cccc(Cl)c1 15390711 JDAMZAQXWLSTOZ-UHFFFAOYSA-N 490.947 4.461 0 40 JIAB C[C@@H](SCc1cc(=O)n2cc(Br)ccc2n1)C(=O)Nc1ccccc1Cl 15490664 BHZXCNXKVOLATM-LLVKDONJSA-N 452.761 4.371 0 40 JIAB NS(=O)(=O)c1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c(Cl)cc1Cl 15620262 IXRHPJWXCACLSV-UHFFFAOYSA-N 470.403 4.270 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC2CC2)ccc1C 16015698 YRKOZHGRIPJWHR-UHFFFAOYSA-N 477.586 4.355 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1NC(C)=O 16147723 TWNDNGKQSAISBS-UHFFFAOYSA-N 471.501 4.464 0 40 JIAB Cc1ccccc1C(=O)CN1C(=O)[C@@H](NC(=O)NC(C)C)N=C(c2ccccc2)c2ccccc21 16740099 VUOZODSRKXBGJT-AREMUKBSSA-N 468.557 4.096 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 16902936 WHQDIJZHVJHDHK-FPOVZHCZSA-N 457.530 4.005 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)c1 16944308 NPEMQGBDHAVXKA-UHFFFAOYSA-N 486.600 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)cc1 18838505 MKUUUWSVXZIFTG-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)cc2c1 19972822 UQXSSXXTNAEYNN-VWLOTQADSA-N 485.636 4.106 0 40 JIAB C[C@@H](NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 20010147 LBGYLJCRKKCDMO-LJQANCHMSA-N 456.995 4.451 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(OCC)c2)c2ccc(C)cc2)cc1 20462603 NCPRNTUWUWFXCF-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)c1 20528570 MNQQMFOQCBAUBJ-UHFFFAOYSA-N 463.500 4.347 0 40 JIAB O=C(C[C@@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)Nc1ccc2c(c1)OCO2 21005872 AOCJXWLSVZKYCU-HSZRJFAPSA-N 493.523 4.406 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1cccc(C(F)(F)F)c1 21030475 ARBBSHXEIGKTHR-UHFFFAOYSA-N 456.417 4.267 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c2ccccc2S1 22358685 OROQZPMNNPZFRZ-GOSISDBHSA-N 480.659 4.472 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1 22531380 HBFSUCSTJNBSFA-UHFFFAOYSA-N 451.276 4.267 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C)c2cnn(-c3ccccc3OC)c12 23137879 MSUWNSIDHCIFIN-UHFFFAOYSA-N 477.546 4.040 0 40 JIAB CCCOc1ccc2ccccc2c1CN(C)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 24354445 SDPREKDBXJNVKA-UHFFFAOYSA-N 452.576 4.441 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 24883600 BMMCDPCKULDLON-FQEVSTJZSA-N 481.599 4.334 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N(Cc1ccccc1)C1CC1 25050650 RBPHRAXMNFRIMI-GOSISDBHSA-N 477.424 4.041 0 40 JIAB COc1ccc([C@H]2CCCN2CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1 29699925 BFZURHWVECZLHS-JOCHJYFZSA-N 477.527 4.208 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c(OC)c1 33262620 OEIIYRLFUQMGHG-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937155 TXRCKTOPGWCNNX-PKTZIBPZSA-N 476.581 4.057 0 40 JIAB CCOC(=O)NC(=O)[C@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@@H](C)c1ccccc1 35142135 RMBDEWQGKJXVCR-WMLDXEAASA-N 455.536 4.326 0 40 JIAB CCc1ccc(-c2noc(CN3CCC(C(=O)Nc4ccc(Br)cn4)CC3)n2)cc1 40149608 FLSOXIHOCRHMFR-UHFFFAOYSA-N 470.371 4.307 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 41024891 YKMGNYOTRHNSMI-HXUWFJFHSA-N 467.591 4.225 0 40 JIAB CCC(=O)N1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974682 UUURONHFIOVAHV-UHFFFAOYSA-N 477.945 4.026 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2cc(N3C[C@H](C)C[C@@H](C)C3)ncn2)cc1Cl 49006752 WXOORRLKGJSVCV-ZIAGYGMSSA-N 450.992 4.360 0 40 JIAB O=C(NC[C@@H](O)COc1ccccc1)Nc1ccc(Oc2cccc(Br)c2)nc1 58306668 WUYGVLNTOYCALZ-QGZVFWFLSA-N 458.312 4.198 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2cnc3c(cnn3-c3ccc(C(C)C)cc3)c2=O)cc1Cl 67207289 LAGUPARKHWAVOH-UHFFFAOYSA-N 481.940 4.015 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)NCc1ccc(F)cc1F 67217592 BQVQDLJYLZEIHK-UHFFFAOYSA-N 477.583 4.449 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)CC1 68842316 ZKLUPMGREFWXHZ-UHFFFAOYSA-N 493.652 4.032 0 40 JIAB COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](CN(C(=O)Nc3ccccc3)C(=O)Nc3ccccc3)O2)no1 96268964 IVNUXRZROXYGEK-OEMFJLHTSA-N 494.548 4.038 0 40 JIAB biogenic,in-vitro COC(=O)C[C@@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@@]1(C)C2=O 101001500 DNFJSIPZGYBGON-UCLZIPSISA-N 468.546 4.364 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102757337 XNAWUXHNKFQZPE-YPAWHYETSA-N 450.878 4.105 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 103522650 FSRFOSZQIFSTDH-XDZXDJIYSA-N 493.563 4.466 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 222702754 FAJJXJRQNINOMI-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040788 AMRAMDDJVHOWHW-HXUWFJFHSA-N 479.440 4.361 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 223188164 DKDGSDPIAVHTHZ-IRXDYDNUSA-N 461.400 4.332 0 40 JIAB Cc1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 223261048 QVEIORDLVOXXPA-UHFFFAOYSA-N 485.418 4.317 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 223982630 YZSZQVALPGSWGV-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 224104041 YQWSAMHEOFINFA-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB C[C@@H](C(=O)Nc1ccc2c(c1)oc1ccccc12)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 224113511 BMKHEBQRQIMFBC-HNNXBMFYSA-N 466.515 4.150 0 40 JIAB CCCSc1nnc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 224181432 AXTMNQJXDBVWIN-UHFFFAOYSA-N 463.050 4.187 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1cc(C)cc(C)c1C 224280148 ARQXEGZTZQCPSM-UHFFFAOYSA-N 454.548 4.099 0 40 JIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224620929 JCLQYKMCXPIZJB-NRFANRHFSA-N 461.400 4.122 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 247829104 KHONFLZAOMSTQJ-LUKWVAJMSA-N 489.453 4.467 0 40 JIAB O=C(c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)N1CCCC[C@@H]1c1cccnc1 247956520 VQMMBSZDOYVTJX-IFMALSPDSA-N 485.009 4.326 0 40 JIAB COc1ccc(-c2nc3sc(=Cc4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc1OC 254732955 NFWLVAORNFNOLN-UHFFFAOYSA-N 465.918 4.296 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)C[C@@H](Cc2cccc3cccnc23)C1 257223745 DYQNELIFSZHIBZ-YWEHKCAJSA-N 473.617 4.316 0 40 JIAB O=C(c1c[nH]nc1[C@H]1CCN(C(=O)C2(c3ccccc3)CCCC2)C1)N1CCc2ccccc2C1 257253587 JZMBZJYNZZCMCN-QHCPKHFHSA-N 468.601 4.436 0 40 JIAB CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)C2)n1 257288167 PTDMNJBTAMTYID-SANMLTNESA-N 461.566 4.003 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2cc(C)c(C)cc2C)C1 260575654 DHSNNOROFJXEAY-RTWAWAEBSA-N 458.624 4.207 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nc2sc3c(c2c1=O)CCCC3 408600260 XSWSEDURYZYNSY-UHFFFAOYSA-N 477.995 4.439 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 408627370 ZRSSMPDQOKKCKG-UHFFFAOYSA-N 491.491 4.498 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409058156 IRVROUJFFXVYQS-NGTVUAHZSA-O 497.800 4.427 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1C 409126424 OWBMVIOKAPBCQT-HXUWFJFHSA-N 479.602 4.199 0 40 JIAB COc1ccccc1-c1coc2c3c(cc(O)c2c1=O)OC(=O)C[C@H]3c1cc(OC)c(O)c(OC)c1 524731586 CUTGNUWGDVDZBO-HNNXBMFYSA-N 490.464 4.338 0 40 JIAB biogenic Cn1ccc2cc(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)ccc21 524731707 HYVGGDDSBMVIPW-VWLOTQADSA-N 450.498 4.322 0 40 JIAB biogenic CCc1nccn1CCCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OC 585271100 JIYFYLSISWJDRW-NDEPHWFRSA-N 479.621 4.329 0 40 JIAB COc1ccc(-c2nc(-c3ccc(OC)c(OC)c3C(=O)O)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547138192 ADABAEMJMGQILX-UHFFFAOYSA-N 478.457 4.102 0 40 JIAB biogenic Cc1csc(C[C@H]2CCCN(C(=O)c3nn(C)c(C(F)(F)F)c3Br)C2)n1 1615610979 SFRJMJLZVUZCKM-SNVBAGLBSA-N 451.312 4.061 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3C)S(=O)(=O)c3ccccc3F)cc2c1 918472 ZOMAPLNMEGUGGN-UHFFFAOYSA-N 480.561 4.418 0 40 JIAB O=C(Cn1c2ccccc2n2c(SCC(=O)c3ccccc3F)nnc12)NC1CCCCC1 1325830 QHSHIGLAOPVJQD-UHFFFAOYSA-N 465.554 4.247 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)cc1 2092420 HDRHSPSWXIOFCS-LBNVMWSVSA-N 465.553 4.370 0 40 JIAB biogenic Cc1cc(C)c2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)cc(=O)c2c1 2226676 BYXZFFGZRPCQTA-HNNXBMFYSA-N 466.559 4.121 0 40 JIAB O=C(CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)CCCC3)NCc1ccccc1 2379994 AAFZJMYICLKPPQ-UHFFFAOYSA-N 456.571 4.068 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1 2447440 ZUFAZEVJJIAMTH-UHFFFAOYSA-N 466.544 4.464 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1Cc1ccccc1)N1CCN(c2ccccc2)CC1 2617392 VZWVAEFSLTWIJB-UHFFFAOYSA-N 475.643 4.496 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1cccc(OC)c1 2890372 YOELAPDOLJYUBV-NRFANRHFSA-N 485.378 4.451 0 40 JIAB Cc1ccc(C(=O)Nc2nc3ccc(SC(F)F)cc3s2)cc1S(=O)(=O)N1CCOCC1 3262827 NVMPGGMXLXQERE-UHFFFAOYSA-N 499.586 4.193 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1 3292802 HUEWXCQTRNCFBP-UHFFFAOYSA-N 454.885 4.492 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 3317306 KDAMTRSAGIASFX-UHFFFAOYSA-N 464.012 4.367 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3nc4c(s3)CCCC4)ccc2Cl)C1 3352404 GUIPZFMOGGSQGS-CYBMUJFWSA-N 454.017 4.348 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)cc1 4090966 HOVHETTZELOVSO-KPKJPENVSA-N 451.504 4.076 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 4375135 IMZNMIUGRQGXNT-XMMPIXPASA-N 477.540 4.238 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)cc1OC 6193871 VROIMYJARGGRBI-UHFFFAOYSA-N 464.591 4.276 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1cccs1)c1sccc12 8589351 BKTIMQBBWPUUCH-UHFFFAOYSA-N 461.981 4.499 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C[C@@H](C)O1 8881306 UMAUMMHZJSTDRP-CHWSQXEVSA-N 476.904 4.409 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc(OCC)c1OCC 8901804 QNIQXGDYNSTEIW-UHFFFAOYSA-N 490.000 4.457 0 40 JIAB Cc1c(C)n(Cc2ccncc2)c2ncn3nc([C@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9060924 CBTRIPOXGLOTCU-QFIPXVFZSA-N 479.544 4.132 0 40 JIAB COC(=O)[C@H](CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 9327365 PZXUCHKVZSUSQM-VYYMNTPGSA-N 484.681 4.364 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)n1 9409314 RBJWUWBWLDFBMS-UHFFFAOYSA-N 493.014 4.092 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(C)cc2)C[S@@](=O)C3)cc(OCC)c1OCC 9413998 LVQZYDUZICXODC-UUWRZZSWSA-N 483.590 4.391 0 40 JIAB CCn1c(CSc2nnc(NCc3ccccc3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9493218 VADKYHIOHVGGPS-UHFFFAOYSA-N 488.664 4.062 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CC[C@@H]2CCCC[C@H]2C1 9595974 MXWVCUDTXKKRKC-ICSRJNTNSA-N 470.591 4.301 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)c(C)n1CC(F)(F)F 9666545 SGDJBOUICGDPQW-UHFFFAOYSA-N 482.524 4.421 0 40 JIAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)NC(C)C 9668026 HQODWGAWRZJODZ-UHFFFAOYSA-N 452.576 4.225 0 40 JIAB O=S(=O)(NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1)c1ccc(F)c(C(F)(F)F)c1 9741066 KLRGMUKLORPATO-GOSISDBHSA-N 495.447 4.070 0 40 JIAB COc1cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc(OC)c1 9750811 KNJHVHISARWQAL-INIZCTEOSA-N 495.557 4.070 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)N1CCc2ccccc21 9794687 VPJXIXJLIPQAQT-UHFFFAOYSA-N 451.571 4.074 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 9833710 XARNTLGCEWRBQM-LJQANCHMSA-N 465.575 4.049 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1Cl 10359450 XURVMONJQKOYOE-QGZVFWFLSA-N 472.994 4.409 0 40 JIAB COc1ccc(OC)c([C@H]2c3c(oc4cc(OC)ccc4c3=O)C(=O)N2c2nccs2)c1 11614524 JQAJLPKCSJDVOT-IBGZPJMESA-N 450.472 4.025 0 40 JIAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 12540195 PBNMQXLCTGXRIA-UHFFFAOYSA-N 492.601 4.187 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H](C)c1ccccc1C)n2CC 12602393 YZAHYGNZAHTENJ-LJQANCHMSA-N 470.639 4.205 0 40 JIAB COc1ccc(N(Cc2nc(-c3ccc(F)cc3)no2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12775085 KYHNOLHKWNLTKV-UHFFFAOYSA-N 497.504 4.051 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)/C=C/c1ccccc1 12825516 PXQRLONQSRWXQM-PCYKQNFTSA-N 480.586 4.388 0 40 JIAB Cc1ccc(NC(=O)c2c(O)c3c(n(Cc4ccco4)c2=O)CCCC3)c(Br)c1 13552905 OBBRUODQYMNVCT-UHFFFAOYSA-N 457.324 4.397 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1)C(=O)OC 13608842 MGZJCJCFNYPALO-UQDCGMOVSA-N 458.530 4.088 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 13612084 FIONENBJVJMQKO-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 13612758 RBEPBSVNNPRNCR-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 13645949 XYRFULMJLLBLJU-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1OC 13682191 LJQMMWHBPCPIPY-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(Br)cc2)NC(=S)N1c1ccccc1 13686996 KMMGSYPXFJASAK-FQEVSTJZSA-N 472.408 4.018 0 40 JIAB COC(=O)C1=CN(Cc2ccc3c(c2)OCO3)C=C(C(=O)OC)C1c1ccc(-c2ccco2)cc1 13940273 FJAZZEJHQNOASG-UHFFFAOYSA-N 473.481 4.389 0 40 JIAB COc1cc(Br)c(CC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1OC 14117469 BWCIJAQHSICDJA-UHFFFAOYSA-N 471.351 4.259 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14230894 VSQWSLIIKHXJMS-OAHLLOKOSA-N 464.012 4.024 0 40 JIAB CCCN1CCC(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)CC1 15321524 GXQVXTNSRYGZAG-HSZRJFAPSA-N 482.625 4.279 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OC)c3OC)cc2)cc1 15438951 ATMGRLLAUMJVKE-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1 17248329 MUFSMWVFYMGSRG-UHFFFAOYSA-N 463.559 4.429 0 40 JIAB O=C(CSc1ncccc1C(=O)NCc1ccc(OC(F)F)cc1)Nc1ccc2c(c1)OCO2 19601230 NPSCCFSQIDPPOB-UHFFFAOYSA-N 487.484 4.073 0 40 JIAB CCn1c(SCC(=O)Nc2cccc3ccccc23)nc2sc3c(c2c1=O)CCN(C)C3 20265607 MELHSFAQSDCGNR-UHFFFAOYSA-N 464.616 4.350 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OCC)c2ccc(F)cc2)cc1 20460475 FBVHFOAHBXFCAW-UHFFFAOYSA-N 486.565 4.135 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20488525 RXYGHCVERKWJPM-QFIPXVFZSA-N 463.043 4.063 0 40 JIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 21487502 SJWKLYCCTUSSAI-UHFFFAOYSA-N 467.576 4.330 0 40 JIAB COc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1 21797568 RWVGVMKRSKDBNR-UHFFFAOYSA-N 463.563 4.100 0 40 JIAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1Sc1ccccc1 22040599 UPUMBSDTTXGVAV-UHFFFAOYSA-N 461.587 4.323 0 40 JIAB CCCNC(=O)CSc1nnc(SCC(=O)N(C)Cc2ccc3cc(OC)ccc3c2)s1 22132110 NVSPCGNHQSZBID-UHFFFAOYSA-N 490.676 4.069 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2SC)cc1 22271726 KGKLZYUEVUGNEV-QFIPXVFZSA-N 470.616 4.336 0 40 JIAB CCOC(=O)c1sc(N(C(=O)/C=C/c2cnn(C)c2C)C2CCCC2)nc1C(F)(F)F 22562556 CTNJKCCEEIZZQQ-MDZDMXLPSA-N 456.490 4.370 0 40 JIAB COC(=O)C1=C(C)N[C@@H]2S/C(=C\c3cccc(O)c3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22756326 IFYLWMLOHGCQSC-CBYVGAAESA-N 496.585 4.179 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608782 BCJDGVSTXISTIG-UHFFFAOYSA-N 492.041 4.003 0 40 JIAB COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)CC2)cc1 24837170 SKNUCGNQBSCWSS-UHFFFAOYSA-N 488.625 4.106 0 40 JIAB Cn1c(=O)n(CC(=O)N[C@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c2ccccc21 26130399 LAWGPVFUJUKHPT-JOCHJYFZSA-N 479.462 4.141 0 40 JIAB O=C(CSc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)Nc1ccccc1N1CCCC1=O 26430481 ACQLANNGBOKOOY-UHFFFAOYSA-N 494.964 4.032 0 40 JIAB Cc1cccc(C(=O)NCCC(=O)Nc2cc(Cl)ccc2NS(=O)(=O)c2ccccc2F)c1 31651477 TYZJYJXDXDKSQO-UHFFFAOYSA-N 489.956 4.347 0 40 JIAB COc1cc(C(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)cc(OC)c1OC 33067918 BPUMXGMKQDWUPA-UHFFFAOYSA-N 489.528 4.168 0 40 JIAB O=C(NCc1ccncc1)[C@@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1 33408355 DMBVHEWKCAFCEG-CLJLJLNGSA-N 478.508 4.007 0 40 JIAB O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1cccc(Cl)c1)c1ccccn1 35673207 VNQSVLSHRLFTSQ-UHFFFAOYSA-N 454.935 4.082 0 40 JIAB O=C(NCCc1ccccc1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1 35684180 XZIHVRXZNGANRH-UHFFFAOYSA-N 490.361 4.255 0 40 JIAB CCOC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2C)c2ccccc21 39556563 RLRDSVQGXNDLIP-NDENLUEZSA-N 453.951 4.462 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)c3ccccc3F)CC2)cc1 44974771 SACZSRHACBWGGC-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB O=C(Cn1nc2c3scc(-c4ccc(F)cc4)c3ncn2c1=O)Nc1ccc(Cl)cc1 65026364 CCGUKIBPLQRAIV-UHFFFAOYSA-N 453.886 4.204 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)cc1Cl 67218065 UYFCFMRISXWNEW-UHFFFAOYSA-N 476.341 4.168 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccc(Cl)cc5)CC4)ccn3n2)cc1C 67262295 PACOZHSBPSCNFU-UHFFFAOYSA-N 490.007 4.172 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCN(S(=O)(=O)c6ccccc6)CC5)(C4)C2)C3)cc1 101117725 KWOFHGGUAYYUAT-CLOGCQCWSA-N 478.658 4.366 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cc(C)cc(C)c4)cc3)C2)cc1 197553840 HCZPTTJVAPUBSW-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1 197789346 PNCVVFKSLFRRBL-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 208180070 ADGIMVUEJJJXGL-RBUKOAKNSA-N 498.579 4.385 0 40 JIAB Cc1ccc(CN(C)S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 223068909 REIDROITELBXHN-UHFFFAOYSA-N 471.391 4.226 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccccc3)c2)s1 223552951 OBHRFTBZBGZSOS-UHFFFAOYSA-N 462.622 4.364 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccccc1C(C)C)S(=O)(=O)c1ccccc1 223752335 BUNQTQCUHNTINE-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 224365400 ZUTDDMUYZDGVBM-UHFFFAOYSA-N 479.042 4.030 0 40 JIAB CCCc1ccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 224371982 XUIILLLIEKONCD-UHFFFAOYSA-N 468.550 4.149 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)cc1Cl 224660730 NZWBGFSZBXHJBB-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB Cc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225520387 XHMIJLCOSLYTEL-QGZVFWFLSA-N 453.004 4.087 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)s2)cc1 225611488 LFLIECFHMOXJPE-UHFFFAOYSA-N 462.984 4.204 0 40 JIAB Cc1cccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225938942 FJLPXKCQFHAEQA-UHFFFAOYSA-N 450.604 4.162 0 40 JIAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O[C@@H](c2cc(Cl)c3c(c2)OCCCO3)C1 257210164 BTMLCBNSQKHSGI-IMSXRSKXSA-N 463.933 4.491 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21 257213517 CHXGKYPNSMGISD-KJFBJOSPSA-N 494.588 4.361 0 40 JIAB Cc1c(C)n(C[C@H](O)CN(C)Cc2ccc(OCCCN3CCCC3=O)cc2)c2ccccc12 257298446 RLQJJKQKDATDNZ-XMMPIXPASA-N 463.622 4.142 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2ccc(OC)cc2)C1 260746315 RDOTXAIGQYWZTE-WMZOPIPTSA-N 481.014 4.025 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2Cl)cc1 408564480 YRFCXMJSKPTGHG-UHFFFAOYSA-N 485.005 4.485 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 408581875 AYQVOKOVYWWAKH-SFHVURJKSA-N 465.575 4.256 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccc(OC)cc3)S(C)(=O)=O)ccc21 408615456 AHPRPXUTWZKRDP-UHFFFAOYSA-N 451.548 4.228 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 408615621 RHDAUNNBRUFJIG-NRFANRHFSA-N 496.629 4.345 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)Cc1ccccc1 408618242 DSHXCOFZLGVIQC-UHFFFAOYSA-N 486.977 4.381 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccccc2Oc2ccccc2)cc1C 408622215 MWIHWDTXALIGGI-SFHVURJKSA-N 454.548 4.492 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C)c1)Cc1ccccc1 408626566 ZQSKDGJAAQWSTD-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)cc3)C(=O)[C@H]12 408659341 JHVUNVPLLBZQQW-IHJXWSBQSA-N 478.932 4.146 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4C)cc3)C(=O)[C@@H]12 408659345 JHVUNVPLLBZQQW-SYMSJMEQSA-N 478.932 4.146 0 40 JIAB COc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)cc1 408702935 KLUIBWORMLWPNX-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc(Br)c1O 408871730 ZQXZGKIRFMPEGT-SXGWCWSVSA-N 495.326 4.368 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1Cl 409025393 QPQSOMUOHZMTBW-UHFFFAOYSA-N 479.426 4.257 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)O[C@H](C(=O)NCc2cccnc2)c2ccccc23)c1 585109546 BDZSVIINICLQNA-VWLOTQADSA-N 455.558 4.218 0 40 JIAB O=C(COc1ccccc1)N1CCC2(CCCCCc3ccccc3OCCCNC2=O)CC1 643564905 MQKWDXSJPYWSKF-UHFFFAOYSA-N 464.606 4.376 0 40 JIAB O=C1N[C@@H](Cc2ccccc2)COCCCCN(Cc2ccc(F)cn2)CCOc2ccccc21 2037989168 YDEZNSZFODVHGO-VWLOTQADSA-N 477.580 4.253 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1 909004 LPPDQGOAXJGLMK-AREMUKBSSA-N 478.556 4.032 0 40 JIAB CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 2147479 YLPQKVUENIXIQH-NRFANRHFSA-N 467.543 4.235 0 40 JIAB biogenic COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 2410059 IJIVJLIXMMHRGO-GOSISDBHSA-N 469.906 4.373 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c1 2691480 IHOZVKLMUGXHTO-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc2c1 3293770 UFEOUTGENRVLDK-UHFFFAOYSA-N 458.605 4.195 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 3362175 SGSVDNUUNRKRDW-UHFFFAOYSA-N 463.465 4.052 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2cc(NC(C)=O)ccc2OC)sc2c1CC[C@@H](C)C2 3375073 HLRPWGVIBJECON-KGLIPLIRSA-N 473.595 4.456 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)nnc12 3375368 IYNQMEOYNIBVDR-GOSISDBHSA-N 479.606 4.027 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)O[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)c1 3384388 HYSXAYSWFGCWAC-FQEVSTJZSA-N 461.898 4.419 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)CC2)c1C 3613607 RYFOBHQRKXKPAQ-UHFFFAOYSA-N 475.614 4.017 0 40 JIAB Cc1cc(C(=O)c2cc(I)c(O)c(I)c2)c(C)o1 4216379 JCKOFFJWBOVAAV-UHFFFAOYSA-N 468.028 4.042 0 40 JIAB in-man CC(C)c1ccc(NC(=O)c2ccc3c(O)c(S(=O)(=O)c4ccccc4)c(=O)[nH]c3c2)cc1 8589529 CKMSCLPBNFCSKZ-UHFFFAOYSA-N 462.527 4.442 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(C)c(C)c2)c2ccccc21 8595370 VAOBXWWXEYBCNG-MHZLTWQESA-N 487.581 4.230 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)C(=O)N(C)c4ccccc4)nnc23)cc1 8725837 HEEHJNHUSMFZAW-QGZVFWFLSA-N 485.569 4.186 0 40 JIAB Cc1nc(-c2ccccc2)c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)s1 8744900 USJLEZRGQYIFDL-UHFFFAOYSA-N 492.004 4.280 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 8775358 CTLWFCWACHHFMK-KRWDZBQOSA-N 457.530 4.424 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(N2CCOCC2)cc1 8826347 PMUAPOISNRFJMZ-UHFFFAOYSA-N 464.591 4.079 0 40 JIAB COc1ccc(Cc2nnc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 8861372 ZHSYAWAKPGKGCD-QWHCGFSZSA-N 480.421 4.256 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2Cl)CC1 8897600 SLTWWBVYUXRHFL-RUDMXATFSA-N 477.417 4.188 0 40 JIAB O=C(Nc1ncnc2sc3c(c12)CCCC3)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9086839 FDEVJBXPPIYATA-UHFFFAOYSA-N 475.551 4.200 0 40 JIAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(F)cc3)c2cc1OC 9228300 YOOXXLCXNJZSEC-UHFFFAOYSA-N 461.493 4.409 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1cccc(Cl)c1Cl 9232112 STNOHPNBWIGSRZ-UHFFFAOYSA-N 480.085 4.437 0 40 JIAB COc1cc(-c2nnc(COC(=O)c3cccc(OCc4c(C)noc4C)c3)o2)cc(OC)c1OC 9284757 XEUJHHAAHKGPMO-UHFFFAOYSA-N 495.488 4.303 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9378334 XHHIYUSRWDWMEZ-WOJBJXKFSA-N 474.586 4.403 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(Cc4cccs4)n3C)n2)cc1 9392933 PHKYXPPWEIJJQK-UHFFFAOYSA-N 457.606 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)cc1 9424546 GJNIEXFOURNCAX-UHFFFAOYSA-N 483.586 4.343 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc3ccccc23)s1)NCc1ccc2c(c1)OCO2 9599947 LEDJKSIXHGMZJW-UHFFFAOYSA-N 478.555 4.081 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCCc1ccccc1 9617104 SKXQLSFHNSVCTE-UHFFFAOYSA-N 490.003 4.394 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9647099 GKGXPODNJBOZFJ-QGZVFWFLSA-N 472.636 4.350 0 40 JIAB CN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@@]1(c2ccccc2Cl)CCCCC1=O 9672398 KUMSYIFVEIGPPO-JOCHJYFZSA-N 480.055 4.258 0 40 JIAB O=c1c(Cl)c(N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cnn1-c1nc2ccccc2[nH]1 9711844 BGPYZWXXHHBKNQ-GOSISDBHSA-N 463.925 4.265 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(c3ccccc3)[C@H]3CCS(=O)(=O)C3)c2n1 9795426 YXKNPLSOIQZCRQ-INIZCTEOSA-N 479.385 4.449 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 10110967 WGSBPUJPFODZCU-UHFFFAOYSA-N 466.603 4.414 0 40 JIAB O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NC(=O)c1ccc(OC(F)F)cc1 11398397 GYUNSCLFWKSMHU-UHFFFAOYSA-N 466.396 4.210 0 40 JIAB CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914011 BOXGRWNANNLKJN-HXUWFJFHSA-N 457.523 4.314 0 40 JIAB Cc1ccc2c(C)c(C(=O)N(Cc3ccc(Br)o3)[C@H]3CCS(=O)(=O)C3)oc2c1 11914252 LAKIBGFSBNLEOX-AWEZNQCLSA-N 466.353 4.235 0 40 JIAB Cc1[nH]c2ccccc2c1CCNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 12372357 JLPRWPPIUSTCCN-UHFFFAOYSA-N 466.390 4.196 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)c2ccc(CSc3nc4ccccc4c(=O)n3C)cc2)cc1OC 12427763 POIHRHDSHLHBTQ-UHFFFAOYSA-N 461.543 4.495 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(Cl)c2)c1 12605379 RMWUMQRKAHJZDE-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)s1 12605437 JMYLPWRTKSYAIP-UHFFFAOYSA-N 463.968 4.091 0 40 JIAB O=C(CN1CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)CC1)N1CCCC1 12679480 HLLQDNZOCDQCGE-UHFFFAOYSA-N 484.629 4.165 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@H]3C)nc2s1 12821932 PIYMPOBUMUKDQM-PBHICJAKSA-N 467.624 4.410 0 40 JIAB O=C(NC1CC1)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 12938577 BWTOSNPVEOPBPV-RUZDIDTESA-N 484.531 4.179 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(C(F)(F)F)s1 13018970 NZENWEYYWHVJGF-UHFFFAOYSA-N 490.916 4.040 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024579 LTSPAZBFMVOMAB-VWLOTQADSA-N 489.576 4.108 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13030200 LWEFCUQSECVMLL-AREMUKBSSA-N 471.536 4.404 0 40 JIAB O=C(CN1CC=C(c2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13038084 DDOXJHNLBFOLEY-UHFFFAOYSA-N 474.026 4.242 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13506504 UIECODCNWSGQEC-XMMPIXPASA-N 485.650 4.305 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NC3CC3)cc2)cc1 13585457 RIPIOMWAURHXTH-UHFFFAOYSA-N 450.560 4.048 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13633299 BMYDTIJHJXYZMG-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13671070 RBKZKCPVMWFBRZ-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cc(Cl)ccc2C)cc1 13671896 GMGVVYCKHBKFSF-UHFFFAOYSA-N 478.058 4.144 0 40 JIAB O=C(c1csc(-c2ccsc2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 14118230 BSDGXWXFXHTMEI-UHFFFAOYSA-N 469.613 4.172 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nn12 14269296 HJGHJINHTGETSU-UHFFFAOYSA-N 472.599 4.373 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 14273982 NIYUZJRMVCWWEY-UHFFFAOYSA-N 488.598 4.128 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)cc1OC 14276515 SLADYCORNBKRAE-ZDUSSCGKSA-N 475.636 4.142 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 15180176 PBDCWGMEPKFQHV-UHFFFAOYSA-N 451.397 4.163 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(C(=O)O)CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 15446397 OKUJPWRCQQVACO-AREMUKBSSA-N 466.534 4.379 0 40 JIAB O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1ccccc1 16476688 KICXRYNOTAATNQ-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3ccc(Cl)c(Cl)c3)CC2)cc1 19933937 GRHULHNSEZKJQW-UHFFFAOYSA-N 473.447 4.068 0 40 JIAB C[C@H](NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc(Br)cc1 20015405 SFCMOYWLBYZISP-LBPRGKRZSA-N 494.238 4.395 0 40 JIAB CC(C)CS(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 20443517 QXNOLZKEINQSBK-UHFFFAOYSA-N 457.932 4.397 0 40 JIAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccccc2OC(F)(F)F)cc1 20726103 PCZUUFFDLCDXOZ-LJQANCHMSA-N 460.412 4.275 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N(Cc2c(F)cccc2Cl)C2CC2)cc1 21700460 XTVUSKZDXOYWGC-UHFFFAOYSA-N 464.868 4.125 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1nc(-c2cc(F)ccc2F)cs1 21731522 VJDQSCUDPXBUNU-LLVKDONJSA-N 469.564 4.262 0 40 JIAB Cc1cc(C)n(CCCNc2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cn2)n1 22342644 KNMCDRHXHKCPKI-UHFFFAOYSA-N 467.639 4.041 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431100 JKIIWNXPWXEILS-IBGZPJMESA-N 468.575 4.085 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cccc3cccnc23)CC1 24528734 UCGCNXYYENCUCI-UHFFFAOYSA-N 480.815 4.157 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1C(=O)N1CCCCC1 26115920 FMXVGDQVQLAMSD-UHFFFAOYSA-N 450.651 4.105 0 40 JIAB O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCN(c2ccc(F)cc2)CC1 27937377 VCNKPYHLYMJSGM-UHFFFAOYSA-N 475.284 4.030 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NCc3ccc(-c4csc(C)n4)o3)n2)cc1OC 28728942 GGAYWWCHRPJUCK-UHFFFAOYSA-N 454.508 4.028 0 40 JIAB Cc1ccc(C(=O)N2CCN(Cc3ccc(-c4ccccc4F)s3)CC2)cc1NS(C)(=O)=O 29256649 YHSUXETXGISWFO-UHFFFAOYSA-N 487.622 4.192 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 30830691 WWLKBKOROFHMNR-UHFFFAOYSA-N 458.587 4.149 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 31903621 MWHLFOWJXMJEEQ-IFMALSPDSA-N 471.557 4.314 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C 32640897 ADFVWVYSTWWXJZ-RBUKOAKNSA-N 483.428 4.480 0 40 JIAB Cc1cc(OCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)nc(C(C)C)n1 32810187 KXYOMRQWUDMSSH-UHFFFAOYSA-N 494.617 4.435 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)cc1C 33087722 MWAUOFBQZXZUGC-IBGZPJMESA-N 499.658 4.300 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 33821736 XALHQXDHFNSMKV-STIPOWBLSA-N 457.313 4.177 0 40 JIAB Cc1cc(C)cc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccccc4C)nc23)c1 35425315 RMJLBDRNTIRUJA-UHFFFAOYSA-N 453.502 4.400 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2nc(-c3cc(Br)ccc3O)n[nH]2)ccc1Cl 38181043 CZBZUHJIKJOQNO-UHFFFAOYSA-N 497.758 4.111 0 40 JIAB O=S(=O)(CCNc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12)c1ccccc1 40139257 KJQTXOWJNYEYSM-UHFFFAOYSA-N 494.642 4.076 0 40 JIAB Cc1ccc(OCc2nc(C(=O)N3CCC(CN4C(=O)c5ccccc5C4=O)CC3)cs2)cc1 40146982 CGRMLWVGWJAWQE-UHFFFAOYSA-N 475.570 4.179 0 40 JIAB Cc1csc(NC(=O)C2CCN(CC(=O)N3N=C(c4cccs4)C[C@H]3c3ccco3)CC2)n1 40149654 TYFFTKXQYLSRHH-SFHVURJKSA-N 483.619 4.134 0 40 JIAB COc1cccc(OCCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)c1 40155439 IWJUZZUSHFAIJL-VPUSJEBWSA-N 458.558 4.370 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCCOc1cccc2ccccc12 40155998 UUIWCAKSOHPFKE-UHFFFAOYSA-N 466.584 4.440 0 40 JIAB C[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2ccsc2n1 41089496 VITCPIRERDXJRD-AWEZNQCLSA-N 455.923 4.394 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCc1ccc(CN2CCCCC2)cc1 44874181 ZKZARMXUJFAEIC-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB COc1ccc(Br)cc1-c1nc(Cn2nnc(C(=O)Nc3ccc(C)cc3)c2N)c(C)o1 49004394 JNJFOBIEXMWLRQ-UHFFFAOYSA-N 497.353 4.204 0 40 JIAB CCOP(=O)(OCC)c1ccccc1OC(=O)CN(C[C@@H]1CCCO1)C[C@H]1CC=CCC1 55201923 CKKCCESDYTVDKH-SFTDATJTSA-N 465.527 4.321 0 40 JIAB O=C(CSc1ccc2nnc(C(F)(F)F)n2n1)Nc1ccc(OCc2ccccc2)cc1 61718807 OHYGHLUSWUZSGN-UHFFFAOYSA-N 459.453 4.453 0 40 JIAB O=C(CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12)Nc1cccc(Cl)c1 64590661 LWQPGKWKTIAPGV-UHFFFAOYSA-N 471.951 4.131 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCO2 96115319 XZOUMKMXAFADMU-OAHLLOKOSA-N 474.421 4.050 0 40 JIAB biogenic CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 100744954 NOZWOADKZUXHNV-UXHICEINSA-N 482.330 4.335 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2cc(C)ccc2C)cc1 222663334 HIIGFJWDXXWEGJ-NRFANRHFSA-N 494.613 4.456 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC2CCCC2)c1 223855372 QUBMAMJCRNMPMR-QGZVFWFLSA-N 474.985 4.212 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2cccc(N3CCCC3=O)c2)cc1 223947867 WXPVBCLMFUHHCC-KQWNVCNZSA-N 459.571 4.271 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223957271 SIPAUQZHQCIYSA-HNNXBMFYSA-N 467.393 4.497 0 40 JIAB CC(C)c1ccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 224116011 UOJNJGHLWSOGLO-UHFFFAOYSA-N 479.027 4.478 0 40 JIAB CCOc1ccc(C(=O)N2CCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224836925 HQULGBYTENMYBE-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1OC 225301248 MRFTWHALKTYQJW-DNQXCXABSA-N 479.606 4.235 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1NS(C)(=O)=O 225477190 DVNRUVWUXAUMJY-YADHBBJMSA-N 499.662 4.195 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc2ccccc12 225489347 MNDQEZFCVMYQRH-MRXNPFEDSA-N 455.352 4.144 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)CC(C)(C)c3ccccc3)s2)cc1 225612515 GTKWIFNSUAGSME-MRXNPFEDSA-N 458.609 4.134 0 40 JIAB COc1ccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226003506 SUBPXEWATZYVBF-UHFFFAOYSA-N 472.994 4.245 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@@H]3C[C@H]21 257258608 KUTAELXBWMZJLI-LSAVBLLPSA-N 473.573 4.417 0 40 JIAB CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc23)C1 257302922 SFACLBQSYTYCCZ-FQEVSTJZSA-N 453.546 4.064 0 40 JIAB CC(C)OCCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(=O)(=O)c1ccccc1 408548725 TZKIXBSFFTUGJF-UHFFFAOYSA-N 459.395 4.120 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccccc2I)C1=O)Nc1ccccc1F 408551970 QFDSIACRVPTNMV-DHDCSXOGSA-N 482.274 4.105 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585144 BJEMBGPRBNHSNN-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)c(Cl)c2)cc1 408586911 AAVQQWSDIAPCTA-UHFFFAOYSA-N 474.922 4.195 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)N4CCOCC4)c3)ccc21 408626249 VJUFQEMIIGNVEN-UHFFFAOYSA-N 477.586 4.396 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)c3)C(=O)[C@H]12 408669315 VVAOOVAOXSBGRD-IHJXWSBQSA-N 478.932 4.146 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCSc1ccc(C)cc1 408700920 OFPXOHADQOMUDT-UHFFFAOYSA-N 462.637 4.090 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)cc(OC)c3O)S2)cc1 408771611 JRYGZIZIUWKNMF-VPEZWSJASA-N 482.343 4.167 0 40 JIAB COc1ccc(CCNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1OC 408968676 AXZFBYNYGYMTET-UHFFFAOYSA-N 465.377 4.222 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(Cl)c1C 409059498 QBCUCVANFVYKEC-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 409344337 IZXYVLJHMYDQEF-QGZVFWFLSA-N 459.575 4.499 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 409384247 BQWADUIRUYOIHD-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB COc1ccc(-c2noc(CCC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@@H]56)[C@@H]43)n2)cc1OC 604405933 UJEAERFSSRIHIJ-GHIUXRNCSA-N 492.620 4.108 0 40 JIAB biogenic CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2ccccc2F)Cc2ccccc21 643581294 JHSYLJGKJDXUGS-UHFFFAOYSA-N 488.607 4.441 0 40 JIAB Cc1cc(C)cc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)c1 643581485 GUPKJGAHAHYVAL-VWLOTQADSA-N 471.686 4.123 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3scnc3C)Cc3ccccc31)N2Cc1cccnc1 2037946939 OASGAWPVLGAYRR-RPWUZVMVSA-N 489.645 4.279 0 40 JIAB CCOC(=O)c1sc(NC(=O)[C@@H](CC)OC(=O)c2c3c(nc4ccccc24)CCC3)nc1C 781746 HYCMETSJNSALGS-GOSISDBHSA-N 467.547 4.239 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3C[C@@H](C)O[C@H](C)C3)n2)cc1 920492 TVRJIDHWHOHFHI-ZIAGYGMSSA-N 455.502 4.289 0 40 JIAB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)cc1OCc1ccccc1 956732 RCNVYWOAACUHMP-QHCPKHFHSA-N 460.559 4.101 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4N4CCOCC4)n12)CCCC3 1372322 NEDVYCLQEZGACI-UHFFFAOYSA-N 494.646 4.094 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2096189 WPDPLFIXFNZROR-OAQYLSRUSA-N 457.548 4.161 0 40 JIAB biogenic Cc1ccccc1-n1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 2289833 DCCQXVFXLOYAOU-UHFFFAOYSA-N 451.486 4.123 0 40 JIAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCc1ccccc1F 2298835 BGBUVTYKOHOSQS-UHFFFAOYSA-N 483.503 4.207 0 40 JIAB O=c1c2ccccc2nnn1CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1 2645736 XGNKVLGEHOQVPX-UHFFFAOYSA-N 480.937 4.007 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccco3)o2)N(CC)C(=O)N[C@@H]1c1ccccc1 2732455 JZQBVCNPTHNXCB-GOSISDBHSA-N 454.508 4.025 0 40 JIAB CCCCN(CC(=O)NCc1ccco1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 3289239 PCXYXQWCUPEQNR-UHFFFAOYSA-N 452.882 4.059 0 40 JIAB O=C(COC(=O)c1cncc(Br)c1)Nc1ccc(Br)cc1Br 3318549 GXTAFZUQJMMRJC-UHFFFAOYSA-N 492.949 4.165 0 40 JIAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)NCc4ccccc4)c3)cc(=O)oc2c1C 3347945 BIUOIEPFBFJKHC-UHFFFAOYSA-N 477.538 4.245 0 40 JIAB O=C(c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1)N1CCC(Cc2ccccc2)CC1 4791624 FXQUADWCOSUVTO-UHFFFAOYSA-N 467.569 4.027 0 40 JIAB C[C@H](Nc1ccc(Oc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8747359 FALDDXVZIBDUMX-AWEZNQCLSA-N 490.379 4.328 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Oc1ccc(Br)cc1Cl)C2=O 8824890 CHXRZGCRHFMPMZ-WYRIXSBYSA-N 457.752 4.145 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3O)n[nH]2)sc2c1CCCC2 9010158 GMEIUPZZYHFNIO-UHFFFAOYSA-N 458.565 4.025 0 40 JIAB COc1ccc(-c2noc(CN(C(=O)COc3cccc(OC)c3)C3CCCCC3)n2)cc1 9095307 YLMCYXAISCVYDL-UHFFFAOYSA-N 451.523 4.494 0 40 JIAB COC(=O)c1cc(CNC(=O)c2ccccc2NC(=O)/C=C/c2ccc(OC)cc2)ccc1OC 9254865 WEXCJXKWWPMWDP-RVDMUPIBSA-N 474.513 4.072 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)NCCc2ccccc2)nc2ccccc2c1=O 9255185 LPHAQVXYPBSZCK-UHFFFAOYSA-N 459.571 4.154 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9456518 YDQDDYOPUHFVOA-KRWDZBQOSA-N 456.391 4.205 0 40 JIAB Cc1ccc(-c2nc(Cn3nc(C)c(S(=O)(=O)N(C)Cc4ccco4)c3C)cs2)cc1 9494054 BNKSJDYVTUWPKQ-UHFFFAOYSA-N 456.593 4.394 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 9539416 JBHLXFKPLFYOAW-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB O=C(NCCc1nnc2ccc(SCc3ccc(Br)cc3)nn12)c1ccccc1 9578400 RCJVHAXAOPLGTP-UHFFFAOYSA-N 468.380 4.152 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615047 XUUNSDVJCGQJFK-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)cc1 9664484 KIPCITGRRQICNS-UHFFFAOYSA-N 478.570 4.186 0 40 JIAB O=C(CN1CCC[C@@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9671704 VZKNVRSMGQZMSY-LJQANCHMSA-N 468.044 4.352 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)nc(C)n1 9873441 BZEUQYXFVJVLPN-IBGZPJMESA-N 498.630 4.418 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)c1 9877587 VEANIHLDPVSAMA-VWLOTQADSA-N 492.597 4.433 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)CSc2ccc(Cl)cc2)c1 9908029 GBTSYWHHFXJYCO-UHFFFAOYSA-N 462.015 4.389 0 40 JIAB Nc1c(Sc2nnc(-c3cccnc3)n2Cc2ccco2)c(=O)[nH]c2sc3c(c12)CCCC3 9952402 HICVHLHLTXBAMM-UHFFFAOYSA-N 476.587 4.497 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCC4)s1 9958046 IKHACMWKJMJZHF-UHFFFAOYSA-N 499.639 4.261 0 40 JIAB Cn1nc(CC(=O)OCc2nnc(-c3cc4c(s3)CC[C@H](C(C)(C)C)C4)o2)c2ccccc2c1=O 9960057 JAWDSGBYKAPHDK-INIZCTEOSA-N 492.601 4.482 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1cccnc1)c1cc(Cl)cc(Cl)c1 10300412 LNRVKHZDZWWEEY-UHFFFAOYSA-N 494.400 4.217 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccccc1 10449707 MNMOQIYLPOGDFU-LJQANCHMSA-N 450.560 4.177 0 40 JIAB CC(C)C[C@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccccc1 11228269 QIPZAEBHQJVXGC-SFHVURJKSA-N 460.504 4.263 0 40 JIAB COCCCn1c(-c2ccc(Br)cc2)cs/c1=N\S(=O)(=O)c1ccccc1 11859590 MNFCBXUHURINHU-VZCXRCSSSA-N 467.410 4.305 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)no2)cc1 11915043 GKUGOKZTQTYOCW-MRXNPFEDSA-N 455.536 4.023 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)N2CCCC2)cc1 12643058 FXFOUSNCHSDVHA-JOCHJYFZSA-N 486.041 4.283 0 40 JIAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c(C)c12 12727997 ZYEGXAHPWUOHEB-INIZCTEOSA-N 458.653 4.470 0 40 JIAB CC(C)Cc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 12778034 ISCFQMVMFNMBCF-QGZVFWFLSA-N 465.015 4.050 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12780181 SKKHOTGGGUNBMS-UHFFFAOYSA-N 493.741 4.339 0 40 JIAB O=C(Cn1c(=O)cnc2ccccc21)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13037817 XBKIEAFDPFKRNJ-UHFFFAOYSA-N 466.419 4.306 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3cc(C)ccc3C)cc2)cc1 13039436 YIKXHKCJZUNNML-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 13109730 PDYWFCCYLQVZBX-SFHVURJKSA-N 455.605 4.101 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1 13112944 ZTHMLNUADDKXNC-UHFFFAOYSA-N 450.516 4.085 0 40 JIAB COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC2CC2)cc(OC)c1OC 13149668 JBPIMOJLZIGAPQ-SFQUDFHCSA-N 488.540 4.183 0 40 JIAB O=C(CCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1nccs1 13501681 GZYOWXCJUDXJTK-HSZRJFAPSA-N 498.580 4.423 0 40 JIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCOCC2)cc1)OCO3 13503622 PVFQGOWKBGGABY-UHFFFAOYSA-N 451.548 4.093 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13633163 ZDQFXCFVKBPPPR-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)Cc2c(F)cccc2Cl)cc1 13895484 BNROBRCUXVEDGJ-UHFFFAOYSA-N 452.979 4.237 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2C)cc1 14155549 SAHPZFUVBGOTNV-UHFFFAOYSA-N 465.575 4.495 0 40 JIAB C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)c3ccccc32)C[C@@H](C)O1 16047453 BSVRGDAEYJSVMP-CALCHBBNSA-N 494.535 4.270 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1C 20008759 ODCSCEKVTFKAJQ-NRFANRHFSA-N 458.967 4.185 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1C 20009228 DYIYHTAEORQCPW-RPBOFIJWSA-N 478.614 4.087 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 20042652 BALWBQXLRGIRKI-GOSISDBHSA-N 460.596 4.068 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccncc2)CC1 20676784 RXRSBMOVDMPJOM-HHHXNRCGSA-N 470.573 4.128 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2c(Cl)ccc3nsnc23)cc1Br 21595836 KMWJYFNTLQZGPJ-UHFFFAOYSA-N 457.762 4.243 0 40 JIAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)cc(=O)oc2c1C 21848637 QGTFSTKOBXXHLD-UHFFFAOYSA-N 462.571 4.070 0 40 JIAB Cc1cc(C(=O)COC(=O)c2csc(NCc3ccccc3)n2)c(C)n1C[C@@H]1CCCO1 22375126 KDFLMMMLVOMDLV-IBGZPJMESA-N 453.564 4.392 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 22715599 ZRGAGOMDHIEYBK-UHFFFAOYSA-N 479.027 4.072 0 40 JIAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN([C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)CC1 22914747 LEUSCTSEXLDSJU-GJZGRUSLSA-N 475.927 4.374 0 40 JIAB Clc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22928527 QZMBPQLTJAIAMU-VWLOTQADSA-N 495.027 4.468 0 40 JIAB O=C(Nc1ccnn1Cc1cc(Br)cs1)[C@@H]1CCCN(C(=O)c2cccs2)C1 23025071 IUPKIGCBFFDGIB-CYBMUJFWSA-N 479.425 4.308 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 23128247 YAICAYOAOPUIEM-HXUWFJFHSA-N 478.549 4.466 0 40 JIAB Cc1ccc(-c2csc3nc(CN[C@@H](CN4CCOCC4)c4ccccc4)[nH]c(=O)c23)s1 23248888 JVWLHXVGFGSQOG-IBGZPJMESA-N 466.632 4.185 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2ccc(OCc3csc(C)n3)cc2)cc1 23908759 COQUDVLXAOSATH-XMMPIXPASA-N 451.592 4.142 0 40 JIAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)CC2)c1 24664540 RUABFYMFUCOKRT-UHFFFAOYSA-N 474.561 4.306 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 26100055 VYEHUODXHMLCJK-UHFFFAOYSA-N 494.661 4.157 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)o2)cc1 27664421 KZLUMMBAIZJELT-WFXMLNOXSA-N 478.448 4.315 0 40 JIAB CCOc1ccc(-c2nsc(NC(=O)COc3ccc(Br)cc3)n2)cc1OC 27994884 WNEZREHONKVKIX-UHFFFAOYSA-N 464.341 4.392 0 40 JIAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3Cl)CC2)N(CC)C(=O)N[C@H]1c1ccccc1 28631970 JEMOGBHPSHODFR-VWLOTQADSA-N 497.039 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3ccccc3)Cc3ccco3)C2)s1 30222309 GTSYVHMPSXPDGB-FQEVSTJZSA-N 458.605 4.279 0 40 JIAB NC(=O)N[C@H](CC(=O)NCCSCc1ccc(Br)s1)c1ccc(Cl)cc1 30513724 HLXHTUVCZZBCBX-CQSZACIVSA-N 476.849 4.313 0 40 JIAB Cc1ccccc1OCCN(C)C(=O)c1cccc(C(=O)N(C)CCOc2ccccc2C)n1 31817575 OOLLZXFRYRJARE-UHFFFAOYSA-N 461.562 4.000 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](O)c3cccc(Cl)c3)c2)cc1 31993124 UZCWNSJHEBKPAI-QFIPXVFZSA-N 474.966 4.003 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)cn(C)c3c(=O)n2CCOC)cc1 33273937 AMRUHPPDFZMAKV-UHFFFAOYSA-N 492.601 4.178 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(C(=O)O)cc2)=N1 33666692 RXNVBJOHTXBSEU-QGZVFWFLSA-N 450.347 4.385 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCCN(CC4CCCCC4)CC3)CC2)c(C)c1 39563714 YQJJZZIXKMBUHP-UHFFFAOYSA-N 489.726 4.127 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 48263535 IGUOVVRJFNIWQV-DYCMVXCHSA-N 463.666 4.496 0 40 JIAB Cc1cc(C)c2c3ccccc3n(CCNC(=O)CCC(=O)Nc3ccc4c(c3)OCO4)c2n1 49215616 LLCIKIQKANVNKU-UHFFFAOYSA-N 458.518 4.070 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)Nc2cccc(NC(=O)N3CCCCCC3)c2)cc1OCC 58202347 LQQLJLUDKALLME-UHFFFAOYSA-N 482.581 4.260 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3SC)Oc3ccccc32)cc1 64986321 ZYXKRAGAVCHASV-NRFANRHFSA-N 470.572 4.012 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)cc1 67301764 SEPFBQIUHJANKD-UHFFFAOYSA-N 453.970 4.388 0 40 JIAB CC(C)(O)[C@H]1CC[C@@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4[C@H](O)C[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 70670074 GZMYDRXMKKTTGL-QFZLXYIDSA-N 490.725 4.437 0 40 JIAB biogenic COC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@H]1C(=O)Nc2ccc(F)cc21 101624654 SJVCMUOYPOCAGC-IBGZPJMESA-N 454.454 4.026 0 40 JIAB O=C(CSC(=S)N1CCN(Cc2ccccc2)CC1)Nc1ccc(OC(F)(F)F)cc1 215716082 MNYNCFQXVUTOND-UHFFFAOYSA-N 469.554 4.360 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1 215755065 FFFJAXLIINZGOL-UHFFFAOYSA-N 498.608 4.029 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 222675868 CMZONALDGSUODS-SECBINFHSA-N 467.719 4.174 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 223083208 RQGJODMHHVBJJP-XMMPIXPASA-N 450.966 4.495 0 40 JIAB Cc1ccc(Sc2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223135777 SHQJVEWUNOTNHA-DNQXCXABSA-N 480.659 4.439 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 223848505 CVGJYNLCAWDYDG-IBGZPJMESA-N 462.612 4.232 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224151092 VCPOYMPDFYEFLX-QHCPKHFHSA-N 450.579 4.257 0 40 JIAB Cc1cc(C)c2c(c1)N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1-2 224559518 GXMHCFQGEXFHTI-UHFFFAOYSA-N 464.587 4.291 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1)S(C)(=O)=O 224701330 ASROIWAKOLQURA-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224844451 JNFVMHFDZXMUJA-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224844770 WBJLFCLGCPISSE-QGZVFWFLSA-N 478.920 4.228 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224967087 QIXJLTCUYAHLOI-MRXNPFEDSA-N 465.000 4.350 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O 225077265 YJTMGVVCLQJMSW-UHFFFAOYSA-N 497.404 4.214 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 225119911 JEKUCFVBTJBDTQ-UHFFFAOYSA-N 463.050 4.185 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225438476 BMDYQSVLDFPDOT-UXHICEINSA-N 457.574 4.175 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1 225503899 PCPAHIWAOJJMIR-KNQAVFIVSA-N 456.608 4.286 0 40 JIAB C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012905 QNWTUIZUZYBKSW-HNNXBMFYSA-N 495.634 4.012 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2nc1O)C[C@H]1CCCO1 253500322 BYTNJSRBXFOZCB-FYYLOGMGSA-N 476.581 4.399 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@H]1c1ncc(Cc2cccc(Cl)c2)o1 257343712 ZUCUASXIFMIXQC-QFIPXVFZSA-N 462.937 4.383 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c(C)c2)CC1=O 408651960 CSXYZSRHBASARM-OJWCNPDFSA-N 474.557 4.188 0 40 JIAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)c1 408666280 XZKKWIMKNIMWIJ-UHFFFAOYSA-N 475.339 4.169 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccccc1)C2=O)c1ccccc1 408667416 SWCQMBDMAVLLTB-QZTJIDSGSA-N 456.498 4.078 0 40 JIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 408694772 MNEWBZROUSZCOU-OAQYLSRUSA-N 488.537 4.440 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1OC 408725983 JRMZYPBEJMHJQK-LICLKQGHSA-N 496.326 4.414 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C2CCCCC2)cc1OC 408891702 BPJWAZPDYBYXJJ-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB COc1ccccc1NC(=O)CSC1=NC(C)=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)N1 408990118 MPKHUVIITSXGPV-IBGZPJMESA-N 479.389 4.134 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(I)c1OC(C)C 409138512 CZHOFCFYXCATGO-XNTDXEJSSA-N 491.347 4.160 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)ccc1Cl 409166747 GKHQFWWBXLKPKT-RQZCQDPDSA-N 462.886 4.331 0 40 JIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)c1 585271162 KRCJFXAGEGFNGU-HHHXNRCGSA-N 487.040 4.446 0 40 JIAB CCOc1cc(CN2CCC(Nc3nc(C)nc4sc(C)cc34)CC2)ccc1OCCO 585292996 QVUDOYCWPVYJDT-UHFFFAOYSA-N 456.612 4.154 0 40 JIAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@H]4CCc5c(Cl)cccc54)CC3)cc2NC1=O 589668677 HFZWEWQPTOMEIY-XOBRGWDASA-N 467.953 4.351 0 40 JIAB COCCn1ccc2c(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cccc21 604418657 VYRGWTINNLZNMV-SANMLTNESA-N 480.524 4.041 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc12 614741530 KLPFFFFGZMKCNB-UHFFFAOYSA-N 482.583 4.474 0 40 JIAB CCCn1cc(Cl)c(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OCCC2)n1 643557987 DGWWPBAGZHJXIQ-UHFFFAOYSA-N 453.370 4.035 0 40 JIAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC2CCCC2)Cc2cc(F)ccc21 643573178 UXKZMGMMHLPPHQ-UHFFFAOYSA-N 475.649 4.466 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167924 RXPQFIXFJMPJFC-VWLOTQADSA-N 473.617 4.159 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 927708 NSEUNVPSTJNOGX-UHFFFAOYSA-N 464.545 4.010 0 40 JIAB CC(C)c1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3 1378861 VJPZNDCEFBJJCN-UHFFFAOYSA-N 484.647 4.363 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)cc2c1 1382279 UPLNCQSPODPTPI-VWLOTQADSA-N 456.594 4.141 0 40 JIAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1 2195710 UINRTLUJOMZFRP-UHFFFAOYSA-N 471.542 4.324 0 40 JIAB Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 2618132 MTYKYDVVJBLENQ-UHFFFAOYSA-N 455.605 4.393 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)Nc1nc(-c2ccccc2)cs1 2720497 DMYQKVDMCHNVTR-QGZVFWFLSA-N 452.517 4.436 0 40 JIAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1OC 2726157 VXEJONWJKHAPIC-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB CO[C@@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4934081 NYATZIDVXFPXKZ-DVAKJLRASA-N 492.549 4.383 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(C)cc2)o1)c1ccc(Br)cc1 6546366 BHIRTZXWOFQGDO-UHFFFAOYSA-N 490.379 4.496 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1 8433171 MGGJRQLYRZQVQO-WGNYYXNJSA-N 472.534 4.040 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1 8754372 LCGHSLPURMNRPN-UHFFFAOYSA-N 455.609 4.148 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8878880 GGCSCGTVLREJSW-OAHLLOKOSA-N 477.874 4.430 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc(F)c1)C(c1ccc(Br)cc1)=NN2c1ccccc1 9014162 SEHUSYPUJNXBOD-FPOVZHCZSA-N 464.294 4.371 0 40 JIAB CC(C)n1nc(C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)c2ccccc2c1=O 9119321 LVCHWCNNONOEPX-HNNXBMFYSA-N 462.531 4.285 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2ccsc2)n1 9216946 NQWWNQNQQWNKAM-UHFFFAOYSA-N 460.540 4.012 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1cc(Cl)ccc1C 9232134 MFSCJZQREHJSKF-UHFFFAOYSA-N 473.694 4.482 0 40 JIAB CCN(CC)C(=S)SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9284751 LGDLEQLGKFYHJK-UHFFFAOYSA-N 478.105 4.203 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC[C@H]2CCCC[C@@H]21 9366106 HOMPDDLQIUMPPV-XLIONFOSSA-N 477.652 4.276 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 9412026 LHCFEZOENXBJAF-HSZRJFAPSA-N 455.967 4.370 0 40 JIAB CC(=O)Oc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1C 9435932 YPLWUXWAQWIPLN-UHFFFAOYSA-N 464.493 4.247 0 40 JIAB CCn1cc(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c(=O)c2ccc(C)nc21 9492093 FGAKIBAZPSBIKI-UHFFFAOYSA-N 469.541 4.111 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CSc3nnc(-c4cccnc4)n3-c3ccccc3)cc2)CC1 9712776 LZMSVJPNQNUBND-UHFFFAOYSA-N 499.644 4.202 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)Nc1ccccc1F 9750456 NAIDEMXTHBTQPM-CQSZACIVSA-N 453.495 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)cc1OC 9789810 RAWQJISIZWNJQF-HSZRJFAPSA-N 475.588 4.119 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1 9856785 LGPGFXDJAZGBSS-UHFFFAOYSA-N 452.919 4.126 0 40 JIAB O=S(=O)(c1ccc(Sc2ncnc3scc(-c4ccc(F)cc4)c23)nc1)N1CCOCC1 9861622 CVBVSUXDYYXNBT-UHFFFAOYSA-N 488.591 4.065 0 40 JIAB Cc1ccc(NC(=O)CSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973942 IKHFKUXPFYHRQL-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB CN1C(=O)C(=C(Nc2ccc(Cl)cc2)SCC(=O)Nc2ccccc2Cl)C(=O)N(C)C1=O 9974165 SUZGWLABLRMVDP-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB Cc1cc(C(=O)COC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)c(C)n1Cc1ccccc1 10016134 PCONVPXFRXIITA-UHFFFAOYSA-N 471.557 4.296 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 10332411 BRINWKSOZVQSHL-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB CCOc1cc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)ccc1O 10355132 VJIFFRDUQVQJRT-QHCPKHFHSA-N 494.573 4.444 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C(=O)c2ccccc2)c1 11116601 YVISYIFQQOFOHR-UHFFFAOYSA-N 480.561 4.405 0 40 JIAB CCCS(=O)(=O)N1CCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2C1 11613176 FGPJSVADDWRCLR-UHFFFAOYSA-N 457.379 4.109 0 40 JIAB C[C@H]1CCCCN1C(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 11695893 RHLNRNQFRVVMTO-KRWDZBQOSA-N 455.605 4.403 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(F)ccc21 11726386 IXKISKVLQRSRAD-ZNTNEXAZSA-N 461.584 4.168 0 40 JIAB COc1ccc(-c2cc3ccc(OS(=O)(=O)c4ccc(F)cc4)cc3oc2=O)cc1OC 11866234 HGXDDQKBAATVFM-UHFFFAOYSA-N 456.447 4.384 0 40 JIAB biogenic CCn1c(SCC(=O)N(C)Cc2ccc(OC(F)F)c(OC)c2)nnc1-c1ccoc1C 11877829 AVDMCISVCAOIPQ-UHFFFAOYSA-N 466.510 4.227 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12556923 KRNVEXGAZRLNRC-JOCHJYFZSA-N 453.564 4.037 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1Cl 12738252 DDDZRUOKVNDICG-UHFFFAOYSA-N 463.968 4.091 0 40 JIAB Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12786387 JWIMOXMWRHYCKG-UHFFFAOYSA-N 466.525 4.394 0 40 JIAB CN(C)[C@H](CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)c1ccccc1 12790128 ZWPNCBPDCYPIHS-RRPNLBNLSA-N 484.600 4.425 0 40 JIAB Cc1cccc(NC(=O)CN(C)C(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1C 12939755 CSDRITUDDXIZHV-SFHVURJKSA-N 465.497 4.222 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)o2)cc1C 13001641 DIYXWGBGFJLREW-UHFFFAOYSA-N 488.009 4.078 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13023507 UQMIRQKOSOSVLF-MHZLTWQESA-N 496.615 4.394 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)N(c2ccc(C)cc2)N1 13038487 OXMKRSUKSZAAHI-DQEYMECFSA-N 450.542 4.423 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccc2c(c1)CCCC2 13112445 YTCWUEFAVUQWAH-WRHNGFHOSA-N 455.558 4.363 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCCO2 13123073 JNWCSJNBNSOEGD-QGZVFWFLSA-N 491.573 4.107 0 40 JIAB CCCC[C@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1 13505567 SFYOBXIYUPACSE-HSZRJFAPSA-N 482.604 4.126 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506650 WJCCIMAHSAGGSM-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1nc(-c2ccccc2)cs1 13573097 UJGIGHWQQJQINO-WBVHZDCISA-N 482.656 4.048 0 40 JIAB NC(=O)c1ccc([C@H]2[C@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 13811098 VUDBRRRYACQNPY-SVFBPWRDSA-N 482.323 4.143 0 40 JIAB CCCOC(=O)c1cc(NC(=O)c2ccc(OC)c(Br)c2)ccc1N1CCOCC1 13838375 ITVHJQZZAVDYMA-UHFFFAOYSA-N 477.355 4.113 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1 13944975 XABQECGUSDFUEU-UHFFFAOYSA-N 477.359 4.356 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)o1 14023089 XAPWGZWYEDVPSK-UHFFFAOYSA-N 462.531 4.323 0 40 JIAB Cn1nc(C(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c2ccccc2c1=O 14139236 PAGYZPURRLFHOR-UHFFFAOYSA-N 475.345 4.068 0 40 JIAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)Nc1cccc2ccccc12 15019807 NWVUTDDCGMBKBU-UHFFFAOYSA-N 495.630 4.148 0 40 JIAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)CC1 15092625 HJBYKGGZTDVQRK-UHFFFAOYSA-N 456.590 4.428 0 40 JIAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 15985537 KLQUQWYYIBVYFR-UHFFFAOYSA-N 471.406 4.061 0 40 JIAB CCOC(=O)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1cc(F)ccc1F 16158360 JFZJCGGOXVKTQX-UHFFFAOYSA-N 453.511 4.322 0 40 JIAB NS(=O)(=O)c1ccc(OCCOC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)cc1 16695206 LVUCXSULBDSPBC-UHFFFAOYSA-N 498.504 4.135 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CCC(=O)Nc3nc4ccccc4s3)cs2)cc1 16848547 OKXFZNVGFHNLDP-UHFFFAOYSA-N 474.589 4.134 0 40 JIAB COc1cc(CN(C)S(=O)(=O)c2cccc3nsnc23)ccc1OCc1ccccc1 19078946 QXXPDFQRFCSNRC-UHFFFAOYSA-N 455.561 4.100 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1Cl 20006519 WYJJUOGQOLJCGN-QFIPXVFZSA-N 479.042 4.467 0 40 JIAB COc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014930 IBUXPQSSAOPSTL-DEOSSOPVSA-N 494.613 4.401 0 40 JIAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)sc2c1 20411600 CLJPCZSQQHMWJC-UHFFFAOYSA-N 471.560 4.151 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1 20480947 OHFBTCRIUYHARG-DHIUTWEWSA-N 470.978 4.081 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573883 DJYMDFDXYQQZIW-HHHXNRCGSA-N 471.582 4.476 0 40 JIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 21587665 SHVQEXRYPDJAJO-NSHDSACASA-N 452.907 4.460 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NCCCCOc3ccccc3)c2c1C 21843130 VXFZYXJOPGTFRL-UHFFFAOYSA-N 484.622 4.280 0 40 JIAB COc1cc(CNCCCSc2nnnn2C)ccc1OCc1ccc(Cl)c(Cl)c1 22109399 YKSVEELBUNIBTF-UHFFFAOYSA-N 468.410 4.377 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3cccc(F)c3)c12 23128266 QJMHOTPRXUYJFI-INIZCTEOSA-N 470.551 4.219 0 40 JIAB CCOC(=O)C1=C(COC(=O)CCCOc2ccc(C(C)(C)C)cc2)NC(=O)N[C@H]1c1ccco1 24002876 JXQUYAGQYGOCNK-QHCPKHFHSA-N 484.549 4.151 0 40 JIAB CN(Cc1ccccc1)C(=O)c1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3 24843569 CMODAGOOVNXHCF-UHFFFAOYSA-N 487.581 4.264 0 40 JIAB O=C(NC1CCN(C(=O)c2cc3ccccc3cc2NC(=O)C2CC2)CC1)c1ccc(F)cc1 25216276 GGBJNDLJAMFMEN-UHFFFAOYSA-N 459.521 4.362 0 40 JIAB CSc1ncc(Br)c(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCC3)n1 27742715 KTORSYNZOVVOJY-UHFFFAOYSA-N 493.408 4.287 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c2ccccc2S1 28714859 FQUHPIXHWJFKSV-CYBMUJFWSA-N 477.562 4.270 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1 30751669 NWWBPBQPYAMHPM-HXUWFJFHSA-N 466.987 4.317 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ncc(I)cc2C)c1 32125102 PZXLEAHUACUYFN-UHFFFAOYSA-N 469.348 4.300 0 40 JIAB CC(=O)c1cc(Cl)ccc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32623867 LYVXZCFWPDPAFW-UHFFFAOYSA-N 483.304 4.318 0 40 JIAB O=C(CSC1=Nc2ccccc2[C@@H]2CC=NN12)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 32957662 VSJYSPGICLBIMO-QFIPXVFZSA-N 497.646 4.357 0 40 JIAB CCCOC(=O)c1cc(NC(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)ccc1Cl 33378778 NQTOAIYUNMTVMK-UHFFFAOYSA-N 460.943 4.431 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1 38510834 IHCFNMYJVMNMNY-SFHVURJKSA-N 491.038 4.258 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccc(F)cc2)cc1 44857276 CSNNZERXXNQNOA-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB CCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 44886631 YWZOHYYUMIYIPD-SFHVURJKSA-N 485.433 4.250 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCc1cccs1 57473389 XMABFRHJEMNQAP-UHFFFAOYSA-N 451.573 4.440 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1 59444560 AINIVBHHWGCLJD-UHFFFAOYSA-N 473.392 4.321 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 59677977 HMVOKAQNYVHCJQ-ZDQFFALBSA-N 490.625 4.320 0 40 JIAB C[C@@H](NC(=O)Cn1cccc(C(F)(F)F)c1=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1 59813266 GQMOVAXWLYXUAC-CQSZACIVSA-N 461.415 4.136 0 40 JIAB COC(=O)[C@@H](Cc1ccc2c(c1)CN(Cc1ccccc1)CO2)NC(=O)OCc1ccccc1 61991157 ZQEUGPFFUKSWLP-XMMPIXPASA-N 460.530 4.049 0 40 JIAB biogenic CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n([C@@H](C)C(=O)N2CCc3ccccc32)c1=O 64791392 UOORPFDVTDYVJL-FQEVSTJZSA-N 480.568 4.408 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219446 LSZSGYXKVUPASB-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 67291541 ORBCHIJNMMHECP-UHFFFAOYSA-N 452.555 4.227 0 40 JIAB COC(=O)[C@H](C)NC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 70666140 CYBYBMHJHIFSJH-AOHGAYBOSA-N 477.686 4.071 0 40 JIAB biogenic CCOC(=O)c1sc2nc(CSc3ccccc3)nc(Nc3cnn(CCO)c3)c2c1C 72273079 PNERPKMTPASMKN-UHFFFAOYSA-N 469.592 4.401 0 40 JIAB COc1cc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc(OC)c1OC 95749051 ZMYXJFNOVGJURH-QFIPXVFZSA-N 477.513 4.247 0 40 JIAB O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccccc2)C1=O 106764028 UHZKHRSTQRWMSK-BOPFTXTBSA-N 478.320 4.028 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1OC 139633881 ZPPOACGSRRBKRC-XSZPGNIMSA-N 486.618 4.397 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223161276 HLVWTVZANPSPMO-GOSISDBHSA-N 452.551 4.387 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1C(C)C 223285484 ALDXLSFSJPCWJQ-MRXNPFEDSA-N 453.004 4.424 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c(C)c1 223466342 VZMWPDZPXPOPJU-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 223621649 BKODBAOYFJSLDE-QFIPXVFZSA-N 470.610 4.367 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)cc1 223635549 XHWSZJBNTPBGED-IBGZPJMESA-N 482.602 4.339 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)c(C)c1 223762524 GBGYEGFZOUNLTR-HHHXNRCGSA-N 474.601 4.467 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223802068 IADMNXXSOAMIQO-MRXNPFEDSA-N 465.363 4.137 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224177723 JOVBICOJFKDBIK-IBGZPJMESA-N 477.385 4.181 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2cccc(C)c2)cc1 224236211 QAXAZXIPAJZAAI-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1)c1ccccc1F 224634484 PHZFPVZJHVEJDD-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825016 UHQSVVDOAHSQPC-UHFFFAOYSA-N 498.601 4.484 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)Nc1nnc(-c3ccccc3)s1)CN2S(=O)(=O)c1ccccc1 225436155 HSHFYWUJABXCIT-OAQYLSRUSA-N 492.582 4.109 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242547842 KVMGRNUONWAVAG-WAOWUJCRSA-N 471.406 4.155 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)[C@H]1C(=O)OCc1ccccc1 251156399 MHNKKLPLVMVJIQ-VZTVMPNDSA-N 490.527 4.352 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@@H]23)cc1 253618423 DVOGOCFWCLXQJE-OCZHUQCSSA-N 474.607 4.423 0 40 JIAB Cc1c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3cccc(F)c3)o2)sc2ncn(C)c(=O)c12 257207979 BKEAGQIDQGLJGQ-GOSISDBHSA-N 466.538 4.389 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCCCC3)C[C@H]21 257300196 RTIFEOGDDGCMOB-FBZFJNBBSA-N 470.610 4.017 0 40 JIAB Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3CC(=O)Nc2ccc3nc(C)[nH]c3c2)c1 257313463 USPAEKQTYWBPBV-LOSJGSFVSA-N 459.594 4.164 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 260890324 CCDLSSLEDDJVQK-WMZHIEFXSA-N 462.587 4.139 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 408544812 XRIKZDQUMPZSNG-QPNANDPSSA-N 492.553 4.464 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1I 408549400 YXOSTCQJMNHYKG-UHFFFAOYSA-N 497.807 4.165 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccccn2)cc1NC(=O)c1ccc(Cl)cc1Cl 408561455 SQTBFKQWODYQKY-UHFFFAOYSA-N 466.346 4.128 0 40 JIAB CC[C@@H](C)NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408592087 NTKYGQRIORVLSY-OAHLLOKOSA-N 458.502 4.132 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408614311 ARECKOHCLUNBCX-GOSISDBHSA-N 477.948 4.270 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(C)c3)CC2=O)cc1 408614467 COGAIOMVVGJCHA-JOCHJYFZSA-N 455.558 4.479 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1)c1ccccc1 408641081 JNTLNRLVADRXGB-LJQANCHMSA-N 476.916 4.371 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccccc1)C2=O 408657166 GLRBDDUBQUZWTD-GOSISDBHSA-N 456.498 4.456 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408667831 RMWCGKZRZVQWGE-UHFFFAOYSA-N 477.355 4.447 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3cc(C(=O)O)ccc3Br)C(=O)[C@@H]2C1 408682933 LTAIHFZYDQIUGF-GDBMZVCRSA-N 483.318 4.245 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2C)C(C)C)cc1 409155014 PSRTWHGTLMWIFH-FQEVSTJZSA-N 455.559 4.121 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 409348793 SZJQSMOLIXDCGQ-UHFFFAOYSA-N 498.605 4.397 0 40 JIAB COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2C)cc1C 409350491 RQFSOOXWNFFBSH-UHFFFAOYSA-N 454.596 4.355 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 409356270 LZIWQDHSUQXMND-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB CCN(C(=O)Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1)c1ccccc1 520615593 HYJPXOHGBHETIH-UHFFFAOYSA-N 460.559 4.269 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C[C@H]3CCCCO3)Cc3ccccc31)N2Cc1ccncc1 643577762 YRQBCZLNKGGSIS-KWXIBIRDSA-N 490.648 4.159 0 40 JIAB O=C(N[C@H](CCCCc1ccccc1)c1ccccc1)C(=O)N1CCO[C@@H](CC(F)(F)F)C1 1615055984 XHWDTJAQXCWUHH-FCHUYYIVSA-N 462.512 4.437 0 40 JIAB CC(C)(C)OC(=O)[C@@H]1CCC[C@@H]1NS(=O)(=O)Cc1cc(Cl)ccc1Br 1622652450 MQFUXHBLILUWNK-HIFRSBDPSA-N 452.798 4.032 0 40 JIAB C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F 1857524146 WDHOIABIERMLGY-CMJOXMDJSA-N 476.522 4.312 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3C(=O)OC)cc2c1 885256 LWIMUQAOPYXMPP-HXUWFJFHSA-N 495.601 4.091 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2C)n1C[C@H]1CCCO1 923533 YOCOFNKEQHPYKU-LJQANCHMSA-N 481.622 4.425 0 40 JIAB CCOC(=O)C1=NN(c2ccccc2OC)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2437014 AJVZZDNJYOQHLL-QHCPKHFHSA-N 485.587 4.394 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc4c(c3)OCO4)c3ccccc3C2=O)cc1 6233609 IBHGRHNWTISTSI-STZFKDTASA-N 456.454 4.232 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8790125 FZZQHHUDHASSMN-BDYUSTAISA-N 460.537 4.478 0 40 JIAB biogenic C[C@H]1CCCCN1S(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 8857574 JJIAAVAHYVARKC-BGYRXZFFSA-N 476.664 4.480 0 40 JIAB O=S(=O)(NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc(Cl)s1 8968197 PBLWDRXYYWNBRS-CYBMUJFWSA-N 466.002 4.096 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 8986976 JDUHHHUYKXZIQR-KRWDZBQOSA-N 452.601 4.255 0 40 JIAB O=C(O)CCC(=O)O[C@@H]1N=C(c2ccccc2Cl)c2cc(Br)ccc2N=C1O 9044931 NQTRBZXDWMDXAQ-IBGZPJMESA-N 465.687 4.276 0 40 JIAB biogenic,in-vitro CCCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9227572 HCTVFUDDDDOVLQ-UHFFFAOYSA-N 478.014 4.297 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1)NCc1ccncc1 9367513 FZCAYBAYKQUBPN-UHFFFAOYSA-N 450.347 4.048 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(F)cc2)[nH]c1=O 9454015 ZAWSXMLDYZSOCL-JOCHJYFZSA-N 480.565 4.258 0 40 JIAB CN(C[C@@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 9489523 DBTPJKONQGQZKR-NRFANRHFSA-N 490.585 4.282 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)N4CCS[C@@H]4c4ccccc4F)C3=O)ccc2c1 9609980 JYTHZMLMUREJEE-BVAGGSTKSA-N 493.560 4.029 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1Cl 9702724 UMMURHSBXZKSHS-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)nc2C1 9714769 LOQBOJAGWUGULS-UHFFFAOYSA-N 473.551 4.490 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)C1=O 9908241 QEJZXINMLSTCJF-MOSHPQCFSA-N 461.499 4.159 0 40 JIAB COc1cccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)c1 10355028 QRBLKHFOOJMMEJ-QFIPXVFZSA-N 464.547 4.349 0 40 JIAB CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 10735218 OJKQKGANYUVRNW-UHFFFAOYSA-N 490.940 4.095 0 40 JIAB COc1ccc(CNC(=O)/C(=C/c2cn(C)c3ccccc23)NC(=O)c2ccccc2F)cc1 12324802 KPMKYSASCMYNGT-IWIPYMOSSA-N 457.505 4.413 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2cccs2)nc2ccccc12 12757357 AKYOSLWFPKOMHZ-UHFFFAOYSA-N 470.554 4.489 0 40 JIAB Cc1ccc(N(Cc2ccccc2)C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 12798178 CIPAOUQNOFEXMH-UHFFFAOYSA-N 468.550 4.002 0 40 JIAB COc1ccccc1[C@@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12875603 BGLHHJJDUJJGTM-DCFHFQCYSA-N 455.514 4.001 0 40 JIAB biogenic CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)o1 12905965 QQIMUXIWZPJUMX-HNNXBMFYSA-N 451.957 4.438 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccccc4Cl)cs3)cc2C1=O 12980841 AHWNJNGCGUUILH-UHFFFAOYSA-N 455.923 4.348 0 40 JIAB COCc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1 13042534 DKPPLJHKOBWWQQ-UHFFFAOYSA-N 456.608 4.027 0 40 JIAB COc1cc2c(cc1/C=C/C(=O)N(CC(=O)Nc1cccc(C)c1C)C[C@@H]1CCCO1)O[C@@H](C)C2 13102835 BIUXMOWUHGHBBW-WGEQDGIASA-N 478.589 4.295 0 40 JIAB COCCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 13141873 POSKJRJLEJMYPX-ZOBUZTSGSA-N 463.669 4.016 0 40 JIAB Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2cc(Br)ccc2n1 13689407 XUMROOMFQYDKBO-UHFFFAOYSA-N 474.380 4.343 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(CC(=O)NCc2cccs2)cc1 13850441 HQZSAWRRZOLBMH-UHFFFAOYSA-N 450.969 4.070 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@@H]1CCC(=O)N1 13892696 VMNRQMZSYQMCOY-OZXSUGGESA-N 455.558 4.291 0 40 JIAB CSc1nc(C)c(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)n1 14157571 WBEQPDGKUMRCDY-UHFFFAOYSA-N 476.668 4.260 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCN(Cc2cccc3cccnc23)CC1 14166918 VEJUKRRALUXHIU-UHFFFAOYSA-N 469.916 4.414 0 40 JIAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 14200483 QDGMGKNKOSIJBG-DEOSSOPVSA-N 472.520 4.346 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(Cl)c(Cl)c1 14233287 FUBDUWKXKSAHDE-HIFRSBDPSA-N 466.390 4.032 0 40 JIAB NC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1 14244172 UWIFAQMEHJWCLH-SANMLTNESA-N 477.564 4.284 0 40 JIAB C[C@H](OC(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21 14253538 FZKIAPMWUHJQNT-MRXSSLBFSA-N 464.606 4.105 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3ccc4c(c3)OC(F)(F)O4)cc2)c1 15584212 GIHAYZXRNKPPBT-UHFFFAOYSA-N 456.401 4.287 0 40 JIAB CC(C)(C)n1nnnc1SCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 16290521 XGRHBFQMUBHHOA-UHFFFAOYSA-N 478.500 4.430 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903018 PDEKWRIVJNEVKC-NQIIRXRSSA-N 475.520 4.144 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135703 KDYHCMIABFQCIW-SFHVURJKSA-N 483.532 4.038 0 40 JIAB Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CCN(Cc4cccc(F)c4F)CC3)n2)c1 20045134 JXGZKMMWPQFAFS-UHFFFAOYSA-N 460.912 4.118 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 20490613 HAIGPWBDXBBZHN-FQEVSTJZSA-N 456.967 4.157 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 22819680 MTMJZJWOMOVMLO-OAHLLOKOSA-N 475.540 4.459 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1 29794724 AOWKQNNCYQKQQV-QFIPXVFZSA-N 450.510 4.256 0 40 JIAB COc1cc(CCNC(C)=O)c(NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)cc1OC 30947847 SRDOGROYOQCQDH-UHFFFAOYSA-N 499.567 4.363 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2nc3ccc(NC(C)=O)cc3o2)cc1Cl 32126923 GCKCESPOQPKZIU-UHFFFAOYSA-N 453.307 4.228 0 40 JIAB CC1CCC(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Br)CC1 32722532 TYRKUHSXMPDWJS-UHFFFAOYSA-N 457.434 4.274 0 40 JIAB COc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)cc1Cl 35425096 FDITTXWVOCHZML-UHFFFAOYSA-N 475.892 4.137 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H]3c3ccc(C)cc3)c21 36621184 DGUOIJOXRHDTEK-IBGZPJMESA-N 463.397 4.192 0 40 JIAB CSc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(F)cc5)c(=O)[nH]c4c3)n2)cc1 38487736 GKBJPXIFYJAVCN-UHFFFAOYSA-N 460.490 4.316 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(Br)cc4)no3)c2=O)cc1 48986456 BAEHBFMFIXSGPV-UHFFFAOYSA-N 495.358 4.383 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 57473333 QODFWSHFJZWTSR-UHFFFAOYSA-N 453.951 4.068 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2cccc(Cl)c2)no1)N1CCN(Cc2ccccc2)CC1 57487292 YNUBQSHTVAOMOW-UHFFFAOYSA-N 461.953 4.203 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3Cl)c2=O)ccc1F 57494643 JJELICZFNAJFRT-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB O=C(C1CCC(Cn2cnc3ccccc3c2=O)CC1)N1CCC(O)(c2ccc(Cl)cc2)CC1 61720835 LKUKCKVWXUAJGR-UHFFFAOYSA-N 480.008 4.367 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)no1 62728734 UHNMVMZZYPGEQH-UHFFFAOYSA-N 485.009 4.325 0 40 JIAB CC(C)N(C[C@H]1CCCN(C(=O)NC[C@H](c2ccco2)N2CCCC2)C1)C(=O)OC(C)(C)C 65549531 USQUOAVXFJGTHK-LEWJYISDSA-N 462.635 4.484 0 40 JIAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)OC)[C@@H]21 67665418 ANVXHKJGHXLLPK-MXORVIHWSA-N 450.616 4.194 0 40 JIAB in-vitro CCOc1ccc(CC(=O)OCC(=O)Nc2ccc(Br)cc2F)cc1OCC 72330907 YKPKSILDAOHQRG-UHFFFAOYSA-N 454.292 4.110 0 40 JIAB O=C(CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F)N1CCNC1=O 95544480 UEHWBJBFBWLTBK-YBEGLDIGSA-N 493.347 4.161 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 96912016 FBVFLTZCRLIMCH-PIUNUONSSA-N 495.988 4.457 0 40 JIAB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2n1 102413455 VJXAMMZXYFJLHD-UHFFFAOYSA-N 499.518 4.277 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 166821773 QOFNZKOXAMPQSW-SFHVURJKSA-N 487.394 4.472 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 216238878 PPSRKSIBKZWKJD-UHFFFAOYSA-N 472.998 4.020 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)s1 222774667 XMCRCCIQEDXXCT-OAHLLOKOSA-N 489.088 4.120 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 223093980 QCJSWFQSBZBCNH-SFHVURJKSA-N 467.791 4.343 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1 223802224 HLLPDICEJGWINW-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(=O)N1CCC(C)CC1 223940964 ZLFXEESUHYNKGM-UHFFFAOYSA-N 476.664 4.255 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223996479 GVHBMLWIISKIGZ-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 224543607 RMQDVMFZBONFBG-OAQYLSRUSA-N 491.426 4.397 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 224649444 DDWBHJMYJKNXOZ-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 224761204 MLCHDJQSSSZCIT-INIZCTEOSA-N 477.374 4.443 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224984608 VHOJQAKXDFBEFP-UHFFFAOYSA-N 493.629 4.228 0 40 JIAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 225237634 XQGPOWLXBQAMNF-QFQXNSOFSA-N 460.555 4.031 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)(C)C)cc1 225489495 BTIIVVDTNFCUBQ-MRXNPFEDSA-N 461.400 4.289 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Br)c3)CC2)c1 225925736 CPNRXQRHNVZNIB-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB Cc1cccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 226006782 FZBQAYCAWNFBQB-UHFFFAOYSA-N 479.440 4.397 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015899 GDUKBKUBNONMHM-KBPBESRZSA-N 481.544 4.236 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500354 GANUVMIOQGIQDU-FYYLOGMGSA-N 482.629 4.459 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CC[C@@](O)(CC(C)C)[C@@H](Oc4ccc(F)cc4)C3)nn2C)cc1 257212065 CBUAJOSRYAPACX-AHKZPQOWSA-N 481.568 4.306 0 40 JIAB Cc1cc(OCC2(CC(N)=O)CCN(C(=O)COc3ccc(Cl)cc3)CC2)ccc1Cl 257273605 NHJSMPWZJQJGNJ-UHFFFAOYSA-N 465.377 4.244 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260843537 ZLAAHFUCNXBOQH-DYVFJYSZSA-N 487.405 4.187 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1)c1ccc(Cl)cc1 408532703 VIZRUTVYOVGACV-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2C)CC1 408561122 QUHGROFRVBVVQY-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCc1cccnc1 408601787 HJGAESUGDUICLB-UHFFFAOYSA-N 499.898 4.250 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408640434 AZFFVKUFURHJCE-WWLNLUSPSA-N 483.351 4.349 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1ccc(F)cc1 408641278 CHGQTYYKWURMOL-SFHVURJKSA-N 479.891 4.489 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)ccc1Br 408659746 MVLDHDPONBHEHZ-OALUTQOASA-N 497.345 4.009 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c2)cc1Cl 408669350 WDRJIDSQBLHFJU-JSNMRZPZSA-N 468.937 4.370 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@H]21 408672994 WBCSIFJTSUFIEH-BTPZQINSSA-N 478.932 4.000 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]21 408673988 YDTCSSQEKZSRCF-BTPZQINSSA-N 478.932 4.000 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(F)cc3)C2=O)cc1 409235724 QALCVVHZAMTUOR-DEDYPNTBSA-N 451.479 4.300 0 40 JIAB Cc1cc(N(CC(=O)Nc2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1Br 409411063 SZGWZADXJLLDOD-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3cc(NC(=O)CN4CCCC[C@H]4C)ccc3F)cc2NC1=O 515699588 REJMULPIHHDOGF-CABCVRRESA-N 470.570 4.324 0 40 JIAB CC(C)N(CCOc1ccc(CN2CCOC[C@@](O)(COc3cccc(Cl)c3)C2)cc1)C(C)C 585274496 ZADGRXXGXNDVND-HHHXNRCGSA-N 491.072 4.480 0 40 JIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1nc(C(C)C)no1)CCOCCO2 643572240 CGDHWVJTVABKHC-UHFFFAOYSA-N 463.578 4.463 0 40 JIAB O=c1c2ccccc2nc(SCCS(=O)(=O)Nc2ccccc2)n1-c1ccc(F)cc1 1559322683 SPRJNTJBYUJQGK-UHFFFAOYSA-N 455.536 4.059 0 40 JIAB CC1CCC(NC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)CC1 1775968811 LWALMLUSGUSSPS-UHFFFAOYSA-N 477.996 4.373 0 40 JIAB Cc1ccc(CNC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)cc2)cc1 1889139520 PCDQPDBCFUHRTQ-DEOSSOPVSA-N 455.558 4.221 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2ccnc(-c3cnn(C)c3)c2)n1 2037846458 YUDMQSRCBHTTHE-QHCPKHFHSA-N 471.540 4.122 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)N3CCC[C@H](C)C3)n2Cc2ccco2)c1C 902869 LIQCRNSNNBEECZ-KRWDZBQOSA-N 454.596 4.466 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 914532 BJTXAVCYZUAGPK-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 1298123 UIKWWRYHNNJFHX-INIZCTEOSA-N 472.368 4.287 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3 1321061 MHOXBMBHGZLHEO-LBPRGKRZSA-N 460.987 4.305 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1Cl 1787551 MJMQNVKWNHGPDI-UHFFFAOYSA-N 482.949 4.319 0 40 JIAB CC(=O)Nc1ccc(OS(=O)(=O)c2cccn2-c2ncc(C(F)(F)F)cc2Cl)cc1 3128168 LDBBNHARWKRULR-UHFFFAOYSA-N 459.833 4.271 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2)o1 3602716 BEWGKIVIGAXELL-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)NCCOc3ccccc3)n2-c2ccccc2)c1 3664035 BKXWEGVTESQFRH-UHFFFAOYSA-N 460.559 4.230 0 40 JIAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6195319 WSJZGRMWHGZIHI-UHFFFAOYSA-N 467.635 4.457 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCC[C@H](C)C3)cc2c1 6196798 PCEXAIGTHGXQNR-SBUREZEXSA-N 450.587 4.240 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 6300767 GBQPIHOWZHZGRN-DHLKQENFSA-N 490.652 4.446 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(I)cc2)cc1I 8400383 XBPZGJKBIFRBKC-UHFFFAOYSA-N 463.056 4.457 0 40 JIAB Cc1ccc(NC(=O)[C@H](c2ccncc2)N(Cc2ccco2)C(=O)CNC(=O)c2ccccc2)cc1 8445605 VIZVRAYQHQCWTB-SANMLTNESA-N 482.540 4.122 0 40 JIAB COc1cc(/C=C2/NC(=S)NC2=O)ccc1OCc1ccc(Br)cc1Br 8861423 UKHCFFHRUHOFND-MKMNVTDBSA-N 498.196 4.144 0 40 JIAB O=C(CSc1nnc(-c2ccc(I)cc2)o1)Nc1ccc(F)cc1 9200289 KOZXNJBVTHLFBW-UHFFFAOYSA-N 455.252 4.211 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)Nc3ccccc3-c3ccccc3)CC2=O)cc1 9222731 ABVDUNFCQBUTNZ-OAQYLSRUSA-N 491.613 4.376 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(=O)Nc3ccccc3)n2)cc1 9244630 VUNJWXPPYYJRHC-UHFFFAOYSA-N 459.531 4.463 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)C2)cc1 9262855 SXUSAQVDHUTOHD-XMMPIXPASA-N 483.615 4.297 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)Cc1cc(OC)c(OC)cc1Br 9282831 JHWDUZIVZLXVQQ-UHFFFAOYSA-N 464.356 4.316 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1 9284368 NWZFDSWCRTXSJY-UHFFFAOYSA-N 478.998 4.317 0 40 JIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)N1CCN(C(=O)c2cccs2)CC1 9350345 XWFPGAQQXRBORX-UHFFFAOYSA-N 462.600 4.164 0 40 JIAB CCSc1ncc(Cl)c(C(=O)N(Cc2ccc(C(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)n1 9431793 DLLYNQOVLFRUKH-QGZVFWFLSA-N 468.044 4.195 0 40 JIAB CC[C@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 9478297 FRDJTPOAKUJJOX-DEOSSOPVSA-N 496.585 4.296 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2C)cc1 9510261 OGDRLZDOYPESEZ-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615035 TVYXJTXTONCDJD-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(Cc3ccc(Cl)cc3)n2-n2cccc2)cc1 9707898 SYBNFNMMNWMRRY-UHFFFAOYSA-N 453.955 4.375 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)NCCc2nc3ccccc3[nH]2)c1 9731467 QKHFBHLKLPJRQF-UHFFFAOYSA-N 468.966 4.014 0 40 JIAB Nc1c(N(C(=O)CCc2ccc(-c3ccccc3)o2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1 9778021 PGTCZHCEANMMPA-UHFFFAOYSA-N 498.583 4.336 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)c(OC)c1 9855252 ZASYIWUGMZBIHN-UHFFFAOYSA-N 474.488 4.336 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3)cc2)CC1=O 10461855 XZQJNGHJJHFPJS-MRXNPFEDSA-N 458.356 4.289 0 40 JIAB COc1cc([C@@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2CCC2)ccc1OC(F)F 10808951 PCYYTTUDKKAJPJ-INIZCTEOSA-N 464.490 4.379 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c(C)c1 12487209 VDKIUMMILKCHHW-AREMUKBSSA-N 485.540 4.310 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)Nc3ccccc3OC)cc2c1 12708950 GWDICWMLMPFUDW-NRFANRHFSA-N 478.593 4.454 0 40 JIAB COC(=O)Cc1csc(NC(=O)COC(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2)n1 12758802 SCFXMJSDYJYUKX-YBFXNURJSA-N 470.934 4.235 0 40 JIAB CCCc1nnc(SCC(=O)NC[C@H](CCC)c2ccc(Cl)cc2Cl)n1CC(=O)O 12778960 LMCJHYNXTFYDFG-ZDUSSCGKSA-N 473.426 4.414 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C(C)C)c1 12784969 XPKCRQRQKSVRLK-RPWUZVMVSA-N 488.028 4.065 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12804761 UOUJSUQFNJPFGM-BCNHQIDUSA-N 451.611 4.298 0 40 JIAB NC(=O)[C@@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)c2ccccc2O1 12936864 DRLOXVSEBNUOFM-QHCPKHFHSA-N 458.905 4.086 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cccc(Br)c2)CC1 12997664 ADDDHEUXISNTGS-QPJJXVBHSA-N 457.324 4.068 0 40 JIAB Cc1ccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1 13069114 PAPBRXLFSROMLS-UHFFFAOYSA-N 459.951 4.363 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1 13113223 KMBIJRTZUFCGEX-UHFFFAOYSA-N 456.564 4.076 0 40 JIAB Cc1ccc(NC(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1Br 13148995 XWOWZSPDWSLKIB-UHFFFAOYSA-N 474.355 4.183 0 40 JIAB CCOc1ccc([C@@H](CNS(=O)(=O)c2cccc(C(=O)O)c2)c2c[nH]c3ccccc23)cc1OC 13315209 PGWOGGDCYBPETO-OAQYLSRUSA-N 494.569 4.384 0 40 JIAB COc1cccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c1OC 13567492 DBYVQNLEBNRSKU-MRXNPFEDSA-N 471.966 4.217 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c1C 13672500 YUTICDSRXVDOBG-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)N4CCN(c5ccccc5)CC4)c(C)c13)CCC(C)(C)O2 13693025 MAGWFJPQAIARTQ-UHFFFAOYSA-N 476.573 4.105 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944886 ZWANDZOKRLZKCV-HNNXBMFYSA-N 458.331 4.408 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1 14084254 BWWUMYNKNQGYEB-HSZRJFAPSA-N 455.514 4.380 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCCC1 15690976 OQHRGDPVTLYKGH-XMMPIXPASA-N 497.592 4.202 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N[C@H](CC(=O)OC(C)C)c2ccccc2Cl)cc1 16107313 XVMHRMDVEJWXLN-HXUWFJFHSA-N 451.972 4.011 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)sc2c1CCC2 16429502 FILIOIPIFRPSKX-UHFFFAOYSA-N 490.404 4.485 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16902765 SUEYAGGRXJJJGN-PMACEKPBSA-N 459.521 4.444 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 18209630 HIBQPYNGDLRURH-QRWLVFNGSA-N 475.471 4.107 0 40 JIAB O=C(OCc1cc(-c2ccco2)on1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 19138729 LJQYTBOUKQIBFR-UHFFFAOYSA-N 466.515 4.232 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3)c(C)c2)cc1 20022546 IJGVLAPPWVMRCY-UHFFFAOYSA-N 476.501 4.490 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)cc1 20766891 REYHXVQJYOXGMV-UHFFFAOYSA-N 482.533 4.396 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)NCCC(c3ccccc3)c3ccccc3)n2N)cc1 20888516 MMGQHZFLLCOJKR-UHFFFAOYSA-N 457.603 4.398 0 40 JIAB O=C(C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)NCc1ccccc1 21005882 NULHWDQZEPHUJY-VWLOTQADSA-N 463.541 4.355 0 40 JIAB Cc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc(OC(C)C)cc5)no4)cnc32)cc1Cl 21364012 LCYODYWAPVCVLK-UHFFFAOYSA-N 476.924 4.430 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccccc1F 22107832 OYQGIAONSPAHGD-UHFFFAOYSA-N 465.554 4.271 0 40 JIAB COc1cc(C(=O)Nc2cc(F)ccc2F)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254759 CNOCQFCUAAIBAN-UHFFFAOYSA-N 494.491 4.340 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)nn1-c1ccc(Cl)cc1 22295090 IYJQWRSDMBQWQJ-HUUCEWRRSA-N 472.014 4.381 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 22511440 LMHDCQXKDFNOAG-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CCN(Cc4ccccc4)CC2)c2ccccc23)cc1 22942847 BRGJFNHDGRUTGF-LJAQVGFWSA-N 498.652 4.050 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3nnc(Cc4ccccc4)s3)CCCC2)c1 24771537 KHRAHJJFABKFPF-UHFFFAOYSA-N 455.605 4.471 0 40 JIAB CN(CCCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)S(=O)(=O)c1ccc(F)cc1 26001783 CCEGRYOVBODNMS-UHFFFAOYSA-N 462.543 4.297 0 40 JIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CN[C@@H](c2ccccc2)c2ccccn2)c2ccccc2N1 29119788 GMBVMPKSKKXYBB-REWPJTCUSA-N 454.452 4.067 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)cc1 32670228 TYVQJBFNLQHARU-UHFFFAOYSA-N 482.675 4.119 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1 32738115 JEQXCHFUPVOJQV-CYBMUJFWSA-N 456.490 4.301 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)c(OC)c1 32744736 WRIMUWFISOODHI-JOCHJYFZSA-N 458.505 4.198 0 40 JIAB COC(=O)c1ccc(COc2ccccc2/C=C2/CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1 33746438 OINNKYRSZQNZPI-ZHZULCJRSA-N 482.492 4.405 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1F 33900197 JFEIHIRIEJQWNA-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35365947 JOPUQPAPCXEEHS-OMUKXZKBSA-N 463.537 4.010 0 40 JIAB biogenic O=S(=O)(c1cc(Cl)c(Cl)cc1Br)N1CCN(Cc2ccccc2)CC1 54363506 XXIXCBVPOZXUOW-UHFFFAOYSA-N 464.212 4.262 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c21 64817094 NMALWHFQXXDEHC-UHFFFAOYSA-N 496.036 4.226 0 40 JIAB CN(C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)c1cccc(Cl)c1 67219558 JXCKUHQZNOFRLI-UHFFFAOYSA-N 483.933 4.175 0 40 JIAB O=C(Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O)C(=O)N[C@@H](c1ccccc1)C1CCCCC1 84522151 UMGZHHLBJWPEKP-QHCPKHFHSA-N 459.546 4.069 0 40 JIAB COCCN(C)c1nc(C2CCN(Cc3ccc(OC)cc3)CC2)cc2c1ncn2C(C)C 96100031 AFTWCWICZQJYEK-UHFFFAOYSA-N 451.615 4.483 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 96102404 QNKKNZINQWLZLG-DOTOQJQBSA-N 471.652 4.119 0 40 JIAB Cc1nc(CSCCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cs1 96941240 ZZHGFQVBWHSJKX-LICLKQGHSA-N 465.597 4.067 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101242963 FJIVOAWQTRMBDA-FBLLAGFSSA-N 474.513 4.072 0 40 JIAB COc1ccc(-n2c(C)nnc2SCC(=O)/N=c2/sccn2Cc2ccc(C)cc2)cc1 102449808 DGSOZMJCADIQCL-ZNTNEXAZSA-N 465.604 4.024 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccco5)[C@H]34)[C@@H]2C(=O)N1c1ccc(Cl)cc1 102710564 QBMOWYYXFKRTOK-UZDTWCGZSA-N 484.986 4.361 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1 138543954 ISAIUVYCGXMKOJ-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1 212891198 OXQNLLVUVDAEHC-NRFANRHFSA-N 471.604 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cc(C(C)C)c(OC)cc3C)CC2)cc1 223388639 SMLCHNGXDBIDLO-IBGZPJMESA-N 488.650 4.414 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)C)CC2)cc1 223796996 SOJJZORAMKLPKZ-UHFFFAOYSA-N 476.664 4.128 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224083332 ZTDDGQARUKMWAV-LJQANCHMSA-N 499.460 4.347 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1Cl 224132174 GFNPZVRLQVUBTA-UHFFFAOYSA-N 499.338 4.282 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)c(Cl)c1 224410423 OLOVNINBEJPJTA-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COc1ccc(C(=O)NCc2ccc(C)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224787891 ICWFRFFHKZUSBK-UHFFFAOYSA-N 472.994 4.408 0 40 JIAB Cc1cccc([C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)c1 225517099 DAVLLZDMMPFXEX-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c1 225907786 RIFHBSDDZYQQQP-MRXNPFEDSA-N 470.422 4.061 0 40 JIAB CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2Cc2cc(-c3ccccc3)ccc2OC)c1 257224611 FCNUCHUSVPQTAZ-SANMLTNESA-N 457.574 4.127 0 40 JIAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3CN3CCOCC3)CC2)cc1 257271233 MXKXPXAQKMHNLL-UHFFFAOYSA-N 472.589 4.429 0 40 JIAB O=C(c1ccccc1Cn1cccn1)N1CCC2(CC1)C[C@H](Oc1cccc(Cl)c1)CO2 257284066 PBCHGAHWKQTQOT-QFIPXVFZSA-N 451.954 4.428 0 40 JIAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)CCn4nnc5ccccc54)CC3)C[C@@H]1C(C)(C)O2 257303806 SIUCOXKDISFDIL-HFZDXXHNSA-N 490.604 4.388 0 40 JIAB Cc1ccc(C)c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1 408593521 AMMHWIRHUJHCMR-UHFFFAOYSA-N 468.579 4.307 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cccc(C)c1 408623471 RDGZROMSLUAKGU-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 408653349 POOZVKYLKNGYJP-GIYXBHJWSA-N 488.971 4.330 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2c(C)cccc2C)c1 408659376 JKGSARQQSGCLSE-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)CC1=O 408664196 OAEQRDSDUWBTHX-HUVFLSCGSA-N 488.584 4.450 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 408700943 OSZPFFMVYYTCEM-UHFFFAOYSA-N 478.014 4.153 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2ccc(Cl)cc2C)c1=S 409164765 NNYOBYKDIJQXQQ-UHFFFAOYSA-N 457.987 4.273 0 40 JIAB Cc1cccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(I)cc3)C2=O)c1 409229550 QXPGPZLZXYWCKI-DEDYPNTBSA-N 483.309 4.483 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409345621 IJSGDHGLHNERJG-MOSHPQCFSA-N 456.520 4.168 0 40 JIAB CC(C)(CC(=O)O)CC(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)NC2)CC1 643579263 VNGLDKIHDLUXRP-UHFFFAOYSA-N 472.626 4.188 0 40 JIAB COc1ccc([C@H](CC(=O)N[C@H](CCSC)c2nc(C3CC3)no2)c2oc(C)cc(=O)c2O)cc1 1547138783 GSGDVLNKBQVMES-RBUKOAKNSA-N 499.589 4.055 0 40 JIAB biogenic CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2I)NC(=O)N1C 858245 XTTSPYMNJGQAPB-SFHVURJKSA-N 462.287 4.005 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1339384 ILVWDFQYZCGGCL-DEOSSOPVSA-N 489.532 4.316 0 40 JIAB COc1cccc(-n2c(N)c(C(=O)NCc3cccc(OC)c3OC)c3nc4ccccc4nc32)c1 2281184 KAROXDULCXVPBW-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 2362773 VNNMDLXHBZMVQV-RJESQKRESA-N 471.944 4.233 0 40 JIAB Cc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2431671 AVBVYTCFUYRPPR-UHFFFAOYSA-N 462.560 4.356 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(C(=O)O)cc2)cc1OC 3182926 KKQNMSLPGGTGLH-RUZDIDTESA-N 463.486 4.098 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 3311879 GRXGAAXFJYMZAA-LJQANCHMSA-N 496.032 4.442 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@H]3C)nnc12 3530631 XRIPIPIVMMKLQD-GOSISDBHSA-N 461.591 4.143 0 40 JIAB O=C(OC[C@@H](O)[C@@H](O)[C@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 4900556 RCGWQIOZNPGMCK-SMIHKQSGSA-N 484.639 4.119 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2cccnc2)cc1 5949174 JVESRRJQKKHATM-QHCPKHFHSA-N 474.586 4.007 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 8400758 OSVSKRIJVLINNA-UHFFFAOYSA-N 499.612 4.295 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)nc1C 8590322 IODNODOCNKXGOT-IBGZPJMESA-N 492.509 4.117 0 40 JIAB CC(=O)Nc1ccccc1OCC(=O)Nc1c(Br)cc(C)cc1Br 8706061 CZGLKVGWISSBNA-UHFFFAOYSA-N 456.134 4.496 0 40 JIAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(NC(=O)c2cccs2)cc1 8724650 VRUAQBDRTXCKHN-UHFFFAOYSA-N 483.615 4.105 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1F)c1ccccc1F 8810733 UFIGBISCKIJWPB-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc(-c3ccccc3C)n2)cc1OC 8884022 AWEVIYKKPRGCAI-HXUWFJFHSA-N 488.573 4.105 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)nn12 9064545 DDLGTWCAMGDQRE-UHFFFAOYSA-N 466.592 4.323 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)cc1C 9191716 DRDLCZOSMDXBNB-HNNXBMFYSA-N 463.969 4.003 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4ccccc4C=NN2[C@H]3C(=O)c2ccc(F)cc2)c(C)c1 9215628 VPRXRDPJHMXWLO-WSOYEBOPSA-N 467.500 4.204 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccccc1 9295193 XZQHEFPZBIWVBC-FCHUYYIVSA-N 461.522 4.394 0 40 JIAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccc(Br)cc1 9307644 DMJCHYZTYZVEFD-UHFFFAOYSA-N 454.353 4.368 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9376759 SPUVEZCFJJVOEY-UHFFFAOYSA-N 495.582 4.141 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccccc3F)scc12 9381675 DRFHWFHXTZCJHS-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB COc1ccc(C)cc1NC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl 9435931 RRYNXYNVIAPAAD-PKNBQFBNSA-N 457.889 4.485 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)cc1OC 9536322 YZUQNMUEGVOSBI-GOSISDBHSA-N 472.542 4.011 0 40 JIAB O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9725590 UKINOMGUPZFRGU-UHFFFAOYSA-N 493.994 4.062 0 40 JIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 10278017 FBEBUSUVRUEQDQ-RSXGOPAZSA-N 475.614 4.268 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 10301042 VLDDMDFJSICOKS-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB Cc1cccc(N(C)S(=O)(=O)c2cc(N(C)S(=O)(=O)c3ccccc3)c(C)cc2C)c1 10435086 UXCCPMMMDMWMBS-UHFFFAOYSA-N 458.605 4.262 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 11019986 FBPPJFHDERJJSO-UHFFFAOYSA-N 454.533 4.165 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)no2)cc1F 11916909 OSOKWOLHZGLLMK-OAHLLOKOSA-N 457.527 4.462 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Br)cc1)N2 12468221 LFFFJPMGQIDTBH-SQWLQELKSA-N 473.293 4.215 0 40 JIAB CCOc1ccc(NC(=O)COc2ccccc2Br)cc1S(=O)(=O)N1CCCCC1 12746694 FBHGEDFZFVYPBD-UHFFFAOYSA-N 497.411 4.040 0 40 JIAB COc1ccc2c(c1)CCC[C@@]21NC(=O)N([C@H](C)C(=O)Nc2ccccc2-c2ccccc2)C1=O 12815033 MGVOUMHCKUGSOX-KWMCUTETSA-N 469.541 4.473 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)c1 13031476 MIBCWQMEZRKJQT-RUZDIDTESA-N 459.550 4.270 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)C1 13115961 UYCKRJNXEHALTB-JBYIUTFZSA-N 494.057 4.167 0 40 JIAB Cc1nc2ccccc2c2c1C(=O)N(c1ccccc1C(=O)OCC(=O)c1cccs1)C2=O 13483298 JQJVDBUYTONTHA-UHFFFAOYSA-N 456.479 4.445 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501044 PQFJJEXOOGOYMY-XMMPIXPASA-N 492.599 4.045 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1 13503741 VPTZVBQNZJICLH-DEOSSOPVSA-N 450.562 4.238 0 40 JIAB Cc1ccc([C@H](OC(=O)C[C@@H]2Sc3ccccc3NC2=O)C(=O)NCCc2ccccc2)cc1 13561536 UVYBKIJKRMZQQK-ZCYQVOJMSA-N 474.582 4.441 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 13757684 YNRQTQJLUDNUCN-ZRBLBEILSA-N 464.905 4.408 0 40 JIAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1c1nc(-c2cccnc2)nc2ccccc12 14069245 YDKLGVSZGLXALL-JOCHJYFZSA-N 470.529 4.376 0 40 JIAB O=C(CCCSc1ccc(Cl)cc1)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 14095626 FCPZROOBLAYJJM-UHFFFAOYSA-N 472.991 4.011 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)N[C@H](c1ccc(F)cc1)c1cccs1 14236419 YNXVXXTYSPZLPB-ZEQKJWHPSA-N 477.561 4.267 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3ccccc3I)cc2Cl)CC1 14279253 SXPRVUVVWUXVNZ-UHFFFAOYSA-N 497.764 4.256 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 14359141 DULGBKIJZZJNDW-UHFFFAOYSA-N 480.630 4.393 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccccc1I 14571080 ORTCMFYXBKUFSR-UHFFFAOYSA-N 481.721 4.234 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(C(C)(C)C)cc3)OC2=O)ccc1OCC(=O)N(C)C 15216657 OAYKBDZKQKUXJH-ZHZULCJRSA-N 450.535 4.194 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1 15587436 ZRJYDZVQRBXWHH-UHFFFAOYSA-N 452.557 4.466 0 40 JIAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(OC(C)C)cc2)c2cccs2)cc1 15780771 MDWUQIRBMFTUEN-QFIPXVFZSA-N 459.589 4.489 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCCCC4)nn3)cc2)cc1F 15882142 ZNQKZZXSLMBWJE-UHFFFAOYSA-N 456.543 4.473 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 15968530 FSMTUETWLSYYIJ-HSZRJFAPSA-N 479.964 4.307 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cc2ccccc2o1 16047859 QINGDDOBECJORX-UHFFFAOYSA-N 469.500 4.098 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1cccc(Br)c1)N(CCCO)C3=O 16752462 BTBQIDZUEVYKIV-GOSISDBHSA-N 462.727 4.445 0 40 JIAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3)nc2c1)N1CCOCC1 16839949 STJXKPGXCMJCNX-UHFFFAOYSA-N 475.545 4.290 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009781 UYODEABFTIXYJZ-HXUWFJFHSA-N 488.993 4.194 0 40 JIAB Cc1c(C(=O)N2CCC(N3CCCCC3)CC2)cnn1-c1nccc(-c2cc3ccccc3o2)n1 20256640 JPDHANSMQKDLFQ-UHFFFAOYSA-N 470.577 4.474 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 20456064 SBOBROXJPXAJCJ-KRWDZBQOSA-N 453.004 4.471 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1c(F)cccc1Cl 20460773 JVVUJDHPTPHDCT-UHFFFAOYSA-N 472.991 4.144 0 40 JIAB COc1ccc(C(=O)N[C@H]2CC[C@]3(C)CC[C@H]([C@H](C)C(=O)NCc4ccco4)[C@H](O)[C@H]3[C@@H]2C)cc1 20466211 IPMINQCORNSCRP-DNFKRXILSA-N 482.621 4.162 0 40 JIAB biogenic,in-vitro CCOc1cc(C(=O)Nc2nn3c(-c4cccc(OC)c4)nnc3s2)cc(OCC)c1OCC 20486444 DWWGDBGZFHFWCI-UHFFFAOYSA-N 483.550 4.310 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(CCc2ccncc2)CC1 20676780 RXRSBMOVDMPJOM-MHZLTWQESA-N 470.573 4.128 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 21907352 MPAZEJXAGFULTK-UHFFFAOYSA-N 493.416 4.278 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 22535319 BFNVSIVNJAQKEJ-QGZVFWFLSA-N 485.433 4.202 0 40 JIAB O=C(CCN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1cccc(F)c1 22932505 LVQPZSMLXFZRFH-UHFFFAOYSA-N 486.897 4.083 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)Cn2cnc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 22983950 IFDVZIZATUMCRV-UHFFFAOYSA-N 466.950 4.119 0 40 JIAB CCOC(=O)c1c(C)oc2nc(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)nc(N)c12 23107386 QKYCUZXJWXSYLD-UHFFFAOYSA-N 477.546 4.023 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 23687566 WZUWHKWWSKWUNK-UHFFFAOYSA-N 450.988 4.313 0 40 JIAB Cc1cccc(Cc2cnc(NC(=O)c3cccc(N4CCCS4(=O)=O)c3)s2)c1Cl 24760261 PIQJGMBQGILKDB-UHFFFAOYSA-N 461.996 4.488 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccccc2[S@@](=O)CC)sc2c1CCCC2 24941816 FFRJPPQCEOXRMD-BAJJSZBSSA-N 477.604 4.115 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)s2)cc1 25059141 USBJWKFFHHQBCF-OKILXGFUSA-N 458.609 4.445 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(CN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)C2CC2)cc1 29698126 LWSABOSNMMJQLR-UHFFFAOYSA-N 464.875 4.033 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)N(C)Cc3cccnc3)C[C@H]2C(C)C)cc1 30881794 SLNVCNGGDOMGBY-FXSPECFOSA-N 499.677 4.272 0 40 JIAB biogenic,in-vitro C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)C1=O 31128904 NWYKYFJXRJKFLA-WTYVLRPYSA-N 482.540 4.154 0 40 JIAB Cc1ccccc1-c1noc(CN2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)n1 32372149 OFOFRXIUMJMRTR-UHFFFAOYSA-N 465.604 4.117 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnc(N4CCCC4)n3C3CC3)c2C)cc1 32883845 TYOFAYIHHUDLLN-UHFFFAOYSA-N 451.600 4.055 0 40 JIAB O=C1CN(C(=O)CSC2=N/C(=C\c3ccccc3)C(=O)N2c2ccc(F)cc2)c2ccccc2N1 33474593 WBHZTRUBSCZPQT-STZFKDTASA-N 486.528 4.288 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](CC)c3nnnn3Cc3ccccc3)cc2c1 33936963 MCJYPHNKYLTDCK-RSXGOPAZSA-N 486.620 4.258 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc3c(c1)OCO3)CC2 36447691 ONBPVXAAGLBNME-DEOSSOPVSA-N 452.532 4.080 0 40 JIAB COc1cc([C@@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1c(F)cccc1Cl 38303433 GWZONKIPMZQUHI-HNNXBMFYSA-N 481.709 4.005 0 40 JIAB O=C(CSc1nc2ccccc2c2nc(-c3cccnc3)nn12)N1N=CC[C@H]1c1ccccc1 38784231 WBTFMSBVRUNGAH-NRFANRHFSA-N 465.542 4.391 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)Cc2c(C)c3cc4c(C)coc4c(C)c3oc2=O)n1 40309293 SJGOITMQQJJHNF-UHFFFAOYSA-N 454.504 4.208 0 40 JIAB biogenic Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)n1Cc1ccccc1 57347818 DAUWJWYUWLZSOK-UHFFFAOYSA-N 473.573 4.415 0 40 JIAB BrC1(Br)Oc2ccccc2OC1(Br)Br 91252144 CHFGISCDNDZIGT-UHFFFAOYSA-N 451.734 4.345 0 40 JIAB NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccc(O)cc2)CC3)cc1 95547462 WXUVNDPQCHWRGQ-CYVLTUHYSA-N 493.519 4.322 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 96102402 QNKKNZINQWLZLG-RDJZCZTQSA-N 471.652 4.119 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)/C(=C\c3ccccc3)NC(C)=O)c2C)cc1 97653885 CZIFBISOKFYZPF-YZSQISJMSA-N 474.557 4.259 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccc(Cl)cc2)cc1OC 113937204 LFGNMMFGMBCWBM-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB COC(=O)c1cn(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c2ccccc12 222622495 LTBALAQYPQXIOW-DEOSSOPVSA-N 490.537 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1I 222936409 LOPKWPDEOCPECO-ZDUSSCGKSA-N 471.360 4.218 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccccc2)[C@H](C)C(=O)NCc2ccccc2OC)cc1 222994808 ZJJRVDVMYYDBNZ-OAQYLSRUSA-N 460.574 4.370 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223692586 IZHJVJXVTQZQPB-VWLOTQADSA-N 494.613 4.136 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)cc1 223769169 JHCTZCNBOQKQOX-UHFFFAOYSA-N 466.603 4.202 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 223827484 PYOKRVXWTHILTC-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 223839917 ZWGYVNRXVPBDFJ-UHFFFAOYSA-N 490.984 4.432 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1Cl 224160855 HBBYMZOJETVLOJ-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 224344664 JXZMAODORJFEGB-HXUWFJFHSA-N 452.576 4.079 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)c1 224814891 AHLMIQQQOREDEO-UHFFFAOYSA-N 460.502 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccccc2F)cc1 224902108 IQVDKMVMRYSQQJ-UHFFFAOYSA-N 450.601 4.121 0 40 JIAB CC(C)Oc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1 224908131 PLJBLBCYSFMTNX-UHFFFAOYSA-N 496.629 4.387 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCCCC1 224956360 PYCNPNXDUWGHJC-UHFFFAOYSA-N 457.596 4.112 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1 225211431 LLMXZILVWBSVGJ-XZOQPEGZSA-N 463.607 4.400 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1cccc(N2CCCC2=O)c1 225286281 RVQNJFSPZBESFM-KQWNVCNZSA-N 459.571 4.271 0 40 JIAB Cc1ccccc1CN(CC(=O)N1CCOc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 226032129 BBAGLVAOXSFRPC-UHFFFAOYSA-N 470.978 4.265 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@H](c4ccccc4)c4sc(=O)[nH]c4S[C@H]23)cc1 245237300 YSRSVZLQFZSWCP-VKPOMUGMSA-N 474.607 4.423 0 40 JIAB CC1(C)NC(=O)N(CCCC(=O)N2CCCC[C@@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)C1=O 257215873 CSAQTVFMYFLHEH-GOSISDBHSA-N 491.514 4.260 0 40 JIAB CN1CCC(Cc2ccccc2)(C(=O)N2CC[C@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)CC1 257329890 XLXZQPZWOARNFA-SANMLTNESA-N 467.997 4.222 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1 408535126 URTPVOONJZTABO-UHFFFAOYSA-N 451.759 4.353 0 40 JIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1 408580008 PMVDNBYGJMNMMT-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)c1 408597739 XTBJISNBQAMLNA-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1C 408661364 VNVQPFUBFGKJFI-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB Cc1ccccc1CSCCNC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408677466 DAJWJARPNVXTQS-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 408679496 MKWZPPOCNIHBSC-QFIPXVFZSA-N 470.547 4.301 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 408693344 PGDIKUAKBQFHTO-SFHVURJKSA-N 487.622 4.041 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)Cc2ccccc2)cc1 409006200 YVTVYAQQSXBDEY-UHFFFAOYSA-N 492.641 4.367 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 409028289 LDNCOJDLJADDEY-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)N(C)C1=S 409048784 XFAVQJHXAYRWJU-YVLHZVERSA-N 461.381 4.456 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 409057212 UVSPVGCITNYJAK-ZCEBDVNOSA-O 483.773 4.119 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 409191406 GQLMZRHKXNRDMH-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C1=O 409231603 KGNDNMDEUCQYIQ-LICLKQGHSA-N 492.313 4.100 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409236926 GXUJSEMTNUOXFW-HYARGMPZSA-N 489.503 4.253 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1 409409562 IAIIZRCIAOKKSJ-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB COCCN(Cc1ccc(OCCCO)cc1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 585269939 QKJPPRRIQHDFHE-HSZRJFAPSA-N 462.590 4.065 0 40 JIAB Cc1nc(C)n(CC(=O)N2CCC3(CCCCc4ccccc4OCCN(CC(C)C)C3)CC2)n1 643579129 UKHLVMPRCSYVGX-UHFFFAOYSA-N 481.685 4.267 0 40 JIAB CC1(c2ncc(C(=O)N3CC[C@H](Sc4ccc(Br)cc4)C3)s2)OCCO1 1615610916 QNQROFCWUQJLNI-AWEZNQCLSA-N 455.399 4.132 0 40 JIAB CN1C(=O)C[C@H](NC(=O)NCC2(c3cccc(F)c3F)CCCC2)[C@H]1c1ccc(F)c(F)c1 1671648698 PXFDMKLPFYTRBU-SIKLNZKXSA-N 463.475 4.326 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3c(c2)OCO3)c1 2620602 NAKNXZBLOJTHJC-UHFFFAOYSA-N 458.923 4.142 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nc3cc(Cl)ccc3c2=O)cc1 2624376 QQQMDFDJQRSCFR-HZPDHXFCSA-N 457.983 4.075 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)Cc2ccco2)cc1 2645542 WQIZMXVHZVKQIH-UHFFFAOYSA-N 498.479 4.407 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1F 2656646 MOZVTNQWIHPCBN-KPKJPENVSA-N 494.972 4.239 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1cccs1 2967703 XAOKRTCFXABJQF-HXUWFJFHSA-N 478.574 4.486 0 40 JIAB CCc1c(C)sc2nc(SCn3nnc4ccccc4c3=O)n(-c3cccc(C)c3)c(=O)c12 3279447 LQCPHEVGBJCDJJ-UHFFFAOYSA-N 475.599 4.481 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 3303151 YRQVJJFVUKGBHQ-UHFFFAOYSA-N 498.898 4.036 0 40 JIAB COc1ccc(OC)c(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)c1 3306699 WSNLFOLWSMKZDV-UHFFFAOYSA-N 463.943 4.091 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2N)c(C)c1 3347698 GBTVURHDOGTURF-UHFFFAOYSA-N 498.678 4.304 0 40 JIAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1CC(=O)Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1 3373330 VVOQDJOHPIFLFP-OAQYLSRUSA-N 498.461 4.380 0 40 JIAB COc1cc(NS(=O)(=O)c2cc(Br)ccc2Br)cc(OC)c1 3435992 SHUKYSQAKBULGL-UHFFFAOYSA-N 451.136 4.030 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3c(c2=O)SCC3)cc1 3632778 NFZOKCOPHDPOAA-UHFFFAOYSA-N 499.614 4.027 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC 6153523 YFZRSLBHSIOLBV-UHFFFAOYSA-N 464.547 4.035 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(C(C)(C)C)cc3)CC2)cc1 8399997 DSJDVMZCXTVDSW-UHFFFAOYSA-N 466.622 4.410 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 8442180 UUVGORWUJOEGHW-UHFFFAOYSA-N 478.603 4.159 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)cc1 8446251 AYZMQRMPSHOVPP-UHFFFAOYSA-N 489.557 4.245 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 8595799 NFCMUHNNJDNPFT-QHCPKHFHSA-N 471.469 4.383 0 40 JIAB C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(NS(=O)(=O)/C=C/c3ccccc3)c2)[C@@H]1C 8686483 AXMSAWKRPLZNDI-UDINADGVSA-N 470.591 4.197 0 40 JIAB COc1ccc(-c2nnn(C3CCN(CC(=O)Nc4ccccc4-c4ccccc4)CC3)n2)cc1OC 8694531 HTERRZAUTVIRQD-UHFFFAOYSA-N 498.587 4.300 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1 8727632 RDWDVPOLXPVMPZ-UHFFFAOYSA-N 467.570 4.326 0 40 JIAB C[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccs1 8734745 KBFFNCBUPDFVIP-OAHLLOKOSA-N 456.033 4.256 0 40 JIAB C[C@]12C(=O)N(C3CC3)CC(=O)N1C[C@@H](c1ccc(Br)cc1)c1c2[nH]c2ccccc12 8789190 FMXJAWHDQWSVPY-UUOWRZLLSA-N 464.363 4.124 0 40 JIAB biogenic C[C@@H](Sc1nc(C2CCCCC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8900426 WNNDZECKNITCLP-MRXNPFEDSA-N 485.635 4.082 0 40 JIAB Cc1cccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c1 8915216 IUILAIGRQVZGSI-UHFFFAOYSA-N 484.921 4.093 0 40 JIAB CCOCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccccc3o2)sc2c1CCCC2 9194818 ICSUONUJKIFUDT-UHFFFAOYSA-N 454.548 4.142 0 40 JIAB COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccccc3OC)c2=O)cc1 9225547 AVNWELMWWMCQIG-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB COc1ccc2c(c1)cc(CNc1ccc(OC)c(OC)c1)c(=O)n2CC(=O)Nc1ccccc1 9225550 BLMDDALQQGZAAG-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2cccc(Br)c2)N(CCO)C3=O)cc1Cl 9243026 HVSSGDVIZUJXRP-LJQANCHMSA-N 462.731 4.044 0 40 JIAB COc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9295163 ADPFNQFJMQEFPP-GOTSBHOMSA-N 491.548 4.403 0 40 JIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1C 9320134 CBYFBVQYHWQNID-RUZDIDTESA-N 480.973 4.118 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 9353417 VVPJJEPMRKHHGD-UHFFFAOYSA-N 488.510 4.433 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1oc2ccccc2c1C 9457348 VSJZESJTKFZFMC-UHFFFAOYSA-N 482.533 4.171 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1nc(-c2ccccc2)nc2ccccc12 9491786 YLFKFNIBDIPCBC-UHFFFAOYSA-N 453.546 4.208 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 9595570 JHCIYRMAFFTAEB-SSEXGKCCSA-N 497.595 4.398 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9684644 OHDKMBDHWMRHQC-UHFFFAOYSA-N 461.595 4.493 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2C)c(F)c1 9738831 BBPUKXLOAYVCGS-UHFFFAOYSA-N 474.485 4.178 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NCCCN1CCCCC1 9918507 BKBNVPUNNZAOJS-UHFFFAOYSA-N 465.619 4.175 0 40 JIAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9949632 KTBQDHGVLXOYDY-QHCPKHFHSA-N 467.525 4.193 0 40 JIAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)c3ccc(OC)cc3)nc12 10219433 GEONMNHNBJXTEZ-UHFFFAOYSA-N 497.598 4.106 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 10314793 SRDSRZPLLSPTKU-UHFFFAOYSA-N 498.557 4.160 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 10441228 VGEXINSKSWPFFU-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 10900062 DXYCVGNCEHVKJU-UHFFFAOYSA-N 467.591 4.021 0 40 JIAB O=C(NCc1ccc(COCC(F)(F)F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 11251222 IGVXTUNBDDDYJA-UHFFFAOYSA-N 452.448 4.073 0 40 JIAB O=C(CNc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)Nc1ccc(F)cc1 12312070 BFQDVDMNHQODLF-UHFFFAOYSA-N 474.602 4.041 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)cc1 12478689 GKISRNAUWWATMY-HSZRJFAPSA-N 488.617 4.399 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCC(C)CC2)c(C(=O)Nc2ccc(F)cc2F)c1 12521572 HLPWGOUXRANGKT-UHFFFAOYSA-N 465.566 4.484 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1cc(Br)ccc1I)c1ccccc1 12601965 KVNLHRNHVRTENQ-INIZCTEOSA-N 496.146 4.307 0 40 JIAB COc1ccc(-c2nc(COC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)c(C)c3)no2)cc1 12604903 HVKRYTKCVDBWMI-UHFFFAOYSA-N 497.504 4.351 0 40 JIAB COc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)cs2)cc1OC 12754782 MAEPEFVGPDILQY-UHFFFAOYSA-N 453.564 4.463 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cc(Cl)ccc2F)cc1)S(=O)(=O)c1cccs1 12788079 DQIJSZDUAIDGPP-UHFFFAOYSA-N 454.932 4.383 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)c1 13072118 PUUDXXNSNMCOFF-GOSISDBHSA-N 470.591 4.230 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(Cn3ncn(-c4ccccc4C)c3=S)CC2)cc1 13097975 ALJYAOBCDIFLOE-LJQANCHMSA-N 485.679 4.189 0 40 JIAB COCCNc1nnc(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)s1 13134853 FZKQOMBWBKASDA-UHFFFAOYSA-N 459.622 4.471 0 40 JIAB COc1cccc(C(=O)NCC(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)c1 13139675 BIUQCQSSZXYIME-UHFFFAOYSA-N 482.964 4.166 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506739 YBQUTAHVDIWXNF-XMMPIXPASA-N 495.601 4.303 0 40 JIAB O=C(O)CCC(=O)Nc1ccc(S[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 13571860 DAKAOTXYVFLWJE-INIZCTEOSA-N 467.330 4.221 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@H]3c2cccs2)cc1 13592900 WDXUBHMIDGHBFI-SFHVURJKSA-N 476.514 4.287 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(Br)cc2)cc1 15390752 NILDRZIZXCEDNY-SFHVURJKSA-N 451.386 4.330 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 16032215 KBSFIHIGGNFUPG-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB Cc1cccn2c(=O)nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)nc12 16689569 PMZWKVCJHVZVRR-GOSISDBHSA-N 479.562 4.069 0 40 JIAB Cc1cccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1 16903497 KGRZSXWHOVUXDE-DENIHFKCSA-N 459.521 4.444 0 40 JIAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2ncnc3c2cnn3-c2ccc(Cl)cc2)n1 17011780 ZNOFFILASFKQPY-UHFFFAOYSA-N 477.887 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2ccc(Br)cc2F)cc1 17050647 WZNMZUOLFGQWQK-MRXNPFEDSA-N 469.376 4.469 0 40 JIAB O=C(c1cccc(Cl)c1Cl)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 18005588 SYCDODWVJAUPEJ-UHFFFAOYSA-N 477.417 4.128 0 40 JIAB O=C(c1ccc(CCc2ccccc2)cc1)[C@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19370825 AMJDKHNECSTASD-IHLOFXLRSA-N 484.640 4.429 0 40 JIAB CCN1CCN([C@@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2)CC1 19796748 MVCYETIHHVNOIA-QFIPXVFZSA-N 483.410 4.213 0 40 JIAB O=C(NCCCCNC(=O)c1cccc(Br)c1)c1cccc(Br)c1 19894204 RIEDQOKONZNSRP-UHFFFAOYSA-N 454.162 4.152 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 19933452 FWHOWIJLJKPNPJ-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20046087 FLUJXLBKHOFYDR-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(C)C)CC1 20116194 HAXDCNPWGZTLDP-FADFPCINSA-N 495.664 4.210 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1OC 20460771 VDVCTWXZBNKQHK-LJQANCHMSA-N 468.575 4.085 0 40 JIAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cc(Cl)sc1Cl 20627047 UAWKCHSNFYJLSX-UHFFFAOYSA-N 455.410 4.030 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)NCc1ccccc1 20642409 SOLLLDNZNUFPLQ-XMMPIXPASA-N 493.592 4.419 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1occc1COc1ccccc1 22282042 RQPVVXDZKULWTR-UHFFFAOYSA-N 454.548 4.092 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 22525484 BLRZDWOAOALMEF-GOSISDBHSA-N 460.596 4.150 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2)ccc1N1C(=O)c2ccccc2C1=O 22576348 RPXWSTBEVDXKDW-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 23043344 DRMQNGCXBSRPPH-WXVAWEFUSA-N 469.566 4.260 0 40 JIAB C[C@@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 23865274 BKMNDLGHQRIWMR-SFHVURJKSA-N 476.238 4.298 0 40 JIAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 23908344 LZIRCEOXJDOTDZ-RUZDIDTESA-N 463.921 4.325 0 40 JIAB CN(CC(=O)Nc1cccc(F)c1)c1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25747522 ZWNTVVPOHVXSEV-UHFFFAOYSA-N 491.592 4.405 0 40 JIAB COc1ccc(-c2cc(C(=O)N(Cc3cccc4ccccc34)[C@H]3CCS(=O)(=O)C3)no2)cc1 27663942 WXBSRSUXQSBYJQ-NRFANRHFSA-N 476.554 4.333 0 40 JIAB CCC(CC)(CNC(=O)Nc1ccc(C)c(NC(=O)NCC(CC)(CC)N(C)C)c1)N(C)C 31094586 BWMCGOZCWBLUNC-UHFFFAOYSA-N 462.683 4.479 0 40 JIAB Cc1cc(OCCCC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)ccc1Cl 33527625 IPTVFJDTJWLJDV-CPNJWEJPSA-N 459.955 4.055 0 40 JIAB CSCC[C@@H](NC(=O)c1nc(SC)ncc1Cl)C(=O)Nc1ccc(Br)cc1 41156898 QPIFPLBPIRTQFS-CYBMUJFWSA-N 489.848 4.105 0 40 JIAB CC[C@@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(C)ccc1C 46047609 AMCNEPSOZVQNKE-HXUWFJFHSA-N 463.563 4.015 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)N[C@H](CC(C)C)c2nc3ccccc3[nH]2)(c2ccccc2)CC1 49590106 BDGUJVMRKLGMCL-HSZRJFAPSA-N 482.650 4.150 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1 64165281 GFPWAQIHWBGSEM-LZEUDMGESA-N 493.563 4.018 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccc(F)cc1 64817379 WWENOIQTLDZCDT-UHFFFAOYSA-N 495.580 4.238 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1CCO 67301534 RRHXXUCYUBEOBV-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccc(Oc2cccc(F)c2)o1 72265294 UBGSSYGHBIFLNJ-UHFFFAOYSA-N 450.470 4.145 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCC(=O)c3ccc(F)cc3)c2)cc1 89453684 BQGFWVQVRNCPOE-UHFFFAOYSA-N 456.495 4.237 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 100808469 OGAOLOLMINWSED-ZLNRFVROSA-N 460.461 4.054 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C(C)(C)C)C(=O)[C@@H]2[C@H]2C=Cc3cc(Br)ccc3N12 101092721 MUXVMEHGVBWLCR-TVFCKZIOSA-N 459.384 4.048 0 40 JIAB c1ccc(-n2nnnc2S[C@H]2CC[C@H]3S[C@@H]2CC[C@@H]3Sc2nnnn2-c2ccccc2)cc1 103028610 VMRLHDCNFOYACF-ZRNYENFQSA-N 494.675 4.318 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2)cc1Cl 108919309 MFXQZCKQSROIAE-LJQANCHMSA-N 487.021 4.459 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118918387 RHVLWSXKCVDNIJ-CITFJYJESA-N 474.594 4.315 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 197872005 MZKIIQANJJMRMU-FCKOQQNDSA-N 456.592 4.389 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Oc2ccc3c(c2)CCCC3)cc1S(=O)(=O)N1CCCCC1 222653221 YFHZJQJTPFSPFJ-SFHVURJKSA-N 472.607 4.155 0 40 JIAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223003243 XOWPHZOYHBCNCT-NRFANRHFSA-N 499.460 4.403 0 40 JIAB Cc1cc(C)c2c(c1)N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccccc1-2 224558315 GHVLCBVJSKBDAF-UHFFFAOYSA-N 470.978 4.328 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(OC)cc2)cc1)S(C)(=O)=O 224663192 GIVQLDIJTUAHSY-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)c(C)c1 224757088 GHKAHSMOOOQUHW-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc(C)cc2C)cc1 224984379 PJQGCCNTADBLSP-UHFFFAOYSA-N 493.629 4.282 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1 225207961 QHXMUIWVSJITAR-CLJLJLNGSA-N 498.612 4.338 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)s1)c1ccccc1 225379639 PGFBIOFSMRXEFT-UHFFFAOYSA-N 452.517 4.384 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc1C 408558868 KMFYYIQSINUMMW-XMMPIXPASA-N 484.662 4.276 0 40 JIAB CCOC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 408719073 AUQYYOCAKFRLJR-QFIPXVFZSA-N 452.532 4.097 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409212764 QYQIOCSGTIWRTK-STZFKDTASA-N 498.557 4.092 0 40 JIAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)c1 409352919 FOJUJDKREVRPGZ-VCHYOVAHSA-N 452.513 4.190 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 409384010 VIBZRUPJNCTCSI-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)cc1 522371254 GQAXGFQQDAFAEA-GDLZYMKVSA-N 496.567 4.147 0 40 JIAB Cc1cc(OCC2(O)CCN(CC3(O)CCN(c4ccc(F)cc4)CC3)CC2)cc(C)c1Cl 585282003 FGSIBMRDRNQRQO-UHFFFAOYSA-N 477.020 4.333 0 40 JIAB Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl 614380954 QTHGTBCIEVAECV-UHFFFAOYSA-N 451.865 4.422 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CC2CCN(C)CC2)Cc2ccccc21 2037912850 VJLPWNQCPRRAAI-UHFFFAOYSA-N 484.729 4.488 0 40 JIAB COC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2Br)cc1 682572 VVXLLEWECYRDQI-JTQLQIEISA-N 457.118 4.404 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 1100115 KRKCMJMLQVZBHC-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cccs3)c3nnnn3Cc3ccc(F)cc3)CC2)c1 1328361 FXBODGQNFZMFRT-XMMPIXPASA-N 462.598 4.450 0 40 JIAB COc1cc(C(=O)Nc2ccc3nc(C)n(Cc4ccccc4)c(=O)c3c2)cc(OC)c1OC 1363069 VMGIJQOMWYJRAY-UHFFFAOYSA-N 459.502 4.031 0 40 JIAB CCOc1ccccc1NC(=O)c1c(C(=O)Nc2ccc(F)cc2)sc2nc(C)cc(=O)n12 1785977 XXIUANWNLRFSNQ-UHFFFAOYSA-N 466.494 4.107 0 40 JIAB O=C(NCCc1ccccc1)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F 2208489 STIQVRVDJHTPFE-FXAWDEMLSA-N 458.440 4.245 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccco1 2340828 OVHUZXBIUNZOAP-UHFFFAOYSA-N 450.520 4.238 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2419750 PCUWMGZJRSWGRU-OXJNMPFZSA-N 498.329 4.066 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1C 2430985 MSFAVEMBMMRQQP-UHFFFAOYSA-N 486.553 4.393 0 40 JIAB COC[C@H](C)n1c(S[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 2629325 GZSGVNULAJWNLD-RYUDHWBXSA-N 467.378 4.425 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc(C)c1-c1ccccc1 2679540 XCRUMISJYVGJHN-UHFFFAOYSA-N 465.560 4.217 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1 2690658 RLXNMYNEGMUPOH-UHFFFAOYSA-N 472.472 4.301 0 40 JIAB aggregator Cc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(Cl)cc2)s1 2720915 DTTRPOPCIFWBQW-UHFFFAOYSA-N 482.978 4.411 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCc2ccco2)cc1 2973480 XPTMHQAZZRIQOC-UHFFFAOYSA-N 490.585 4.125 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1C 3235989 KMDNFSUXLMXAAI-UHFFFAOYSA-N 462.524 4.425 0 40 JIAB O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 3272493 LOMJSMGRQINDRH-UHFFFAOYSA-N 474.995 4.068 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1OC 3393022 AWIAWDSCPDLNFK-UHFFFAOYSA-N 483.521 4.025 0 40 JIAB Cc1nnc(NC(=O)COC(=O)CSc2nc(-c3ccccc3)cc(-c3ccccc3)n2)s1 3669120 FYFYCARSTSYBPR-UHFFFAOYSA-N 477.571 4.245 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc3c(n2)-c2cccc4cccc-3c24)cc1OC 8416523 FMGDPQQETXRGPC-UHFFFAOYSA-N 458.543 4.140 0 40 JIAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4COC(=O)NC3CCCCC3)n(C)n2)cc1 8635280 DUOXFFXFQDCIBD-WPYKKVEZSA-N 452.599 4.332 0 40 JIAB biogenic,in-vitro Cn1nc(-c2ccc3ccccc3c2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1 8635477 OEKZMVSIQAILLP-WWNPGLIZSA-N 492.670 4.458 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccc(Br)cc2)cc1 8662683 JAKCWLDWVZQMKM-UHFFFAOYSA-N 479.440 4.351 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)ccc21 8708618 IZDZRIKNEMEPEJ-BEFAXECRSA-N 482.631 4.458 0 40 JIAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1cc(-c2cccs2)nc2ccccc12 8723913 KDNVIKGTPZLSRS-UHFFFAOYSA-N 497.573 4.376 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 8728179 NFGBDMWECHEUQC-AWEZNQCLSA-N 489.395 4.455 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCc1c(C)nc2c(cnn2C(C)C)c1C 8751453 QKAMWHUWLXAUMU-UHFFFAOYSA-N 486.414 4.387 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 8755585 IWSXVSOFRTWMPF-DHIUTWEWSA-N 490.629 4.307 0 40 JIAB COc1ccc2nc(SCC(=O)Nc3ccccc3C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c1 8759306 DARMBEGAYICQBM-UHFFFAOYSA-N 476.514 4.283 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 8849941 XAYVWILRXHQSLR-UHFFFAOYSA-N 473.510 4.426 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)c1C 8862268 WBOIREINJWUMBX-GOSISDBHSA-N 456.543 4.386 0 40 JIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 8918729 WPGVHSIUMUMPKC-UHFFFAOYSA-N 491.997 4.342 0 40 JIAB COc1cc(/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)ccc1OCc1c(C)noc1C 9174158 DKBKVJYWIWSLLU-PKNBQFBNSA-N 467.497 4.128 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)n2cnc3c(sc4nc5c(cc43)COC(C)(C)C5)c2=O)cc1 9191404 VXDJCKPEPVCWBZ-CYBMUJFWSA-N 464.547 4.066 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1 9390856 ZCVFZPDJLNAZCL-DUXBZUBYSA-N 468.623 4.144 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3Cl)s2)c1 9403629 VUMYGOPRVXRAJK-UHFFFAOYSA-N 498.055 4.225 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 9428478 VOSJTYYUARGVIE-UEQSERJNSA-N 484.943 4.166 0 40 JIAB CCC(=O)c1cc(Br)ccc1OCC(=O)Nc1cc(OC)c(OC)c(OC)c1 9507640 CDYXZUTZLIPIGL-UHFFFAOYSA-N 452.301 4.085 0 40 JIAB Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3cccc(Cl)c3C)n(C)c2=O)cc1 9519286 SXKVJQASQPRWFB-INIZCTEOSA-N 463.969 4.003 0 40 JIAB CCCn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574143 RDRQDDRFZWIGOT-UHFFFAOYSA-N 475.980 4.165 0 40 JIAB Cc1ccc(-n2ncc3c(=O)n(-c4ccc5c(c4)OCCO5)c(-c4ccccc4F)nc32)cc1 9678232 NIYRHDPCDRIKNM-UHFFFAOYSA-N 454.461 4.457 0 40 JIAB CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@H](C(C)(C)C)C3 9840966 LERJFPGUGQOMGX-AWEZNQCLSA-N 471.648 4.445 0 40 JIAB O=S(=O)(c1ccc(NC[C@@H]2CCCO2)c(NCc2cccc3ccccc23)c1)N1CCOCC1 9847715 YBGSZRUTNWEGMU-QFIPXVFZSA-N 481.618 4.064 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(Cc2nc3scc(-c4ccc(F)cc4)c3c(=O)[nH]2)CC1 9882361 YXSGSQQYUIGNSO-UHFFFAOYSA-N 478.549 4.347 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(N5CCCC5=O)cc4)c(=O)c23)s1 9882892 XPZCWBSKEZBQOK-UHFFFAOYSA-N 464.572 4.260 0 40 JIAB COc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1Cl 10334086 KRAVYQKPJNFPJZ-QFIPXVFZSA-N 451.954 4.394 0 40 JIAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)ccc1NS(C)(=O)=O 10371339 BRKSBBWKKWVILS-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCc2ccc(Br)s2)cc1 10500142 ATZCWAXWIBZDFK-UHFFFAOYSA-N 495.420 4.293 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)cc1C(=O)N1CCCC1 10543787 VSUMJXDNCJCYJH-UHFFFAOYSA-N 498.576 4.128 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)ccc1Cl 10675094 KYDUIJZFHJGAEM-UHFFFAOYSA-N 456.911 4.399 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2cccc(C(F)(F)F)c2)cc1OC 11091517 YXYSTBTVONEFKJ-UHFFFAOYSA-N 468.291 4.306 0 40 JIAB CCc1c(C)sc2nc(SC[C@H](O)COc3ccccc3)n(C[C@@H]3CCCO3)c(=O)c12 11772799 KUDRHBCAJHLJML-AEFFLSMTSA-N 460.621 4.040 0 40 JIAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)[nH]n2)c(O)c1 12062982 WZXQPJWZPFYXNK-QGZVFWFLSA-N 468.579 4.215 0 40 JIAB COCCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCC3 12498462 JDIYRIHDENZVHN-UHFFFAOYSA-N 457.621 4.331 0 40 JIAB CCN(CC(=O)Nc1ccccc1OC)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12745421 UVUYUIMUXUMIQT-SFHVURJKSA-N 481.496 4.004 0 40 JIAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)c1 12816892 DVSLXELEWVDTRZ-UHFFFAOYSA-N 478.614 4.292 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(S)nnc1-c1cccc(C)c1 12861500 KHBPZGWYHMPJPP-UHFFFAOYSA-N 477.512 4.048 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 12930509 JNGLBLSPPNTXIK-UHFFFAOYSA-N 478.467 4.138 0 40 JIAB C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Sc3ccc(Br)cc3)cc2)C1=O 13027262 VQOJIJQOXGTNNG-OAQYLSRUSA-N 474.380 4.259 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1 13075075 PEUBLJNFPSLTJP-GOSISDBHSA-N 493.796 4.132 0 40 JIAB Cc1ccc(C(=O)NCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1 13096162 WHFQNSDXCWPYAI-DEOSSOPVSA-N 454.574 4.220 0 40 JIAB CCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@H]1c1ccc(C(=O)O)cc1 13460751 JQIBJACJRQFPFJ-SFHVURJKSA-N 475.364 4.420 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1cccs1 13506370 DTQFVHIJXPAMNZ-XMMPIXPASA-N 497.592 4.429 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507610 YBZGSPUUXRPUOS-XMMPIXPASA-N 463.534 4.134 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c(C)c1 13613384 PCLBNRVBVUMDGI-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB Cc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13678057 INIPGZWPCUOMSQ-QGZVFWFLSA-N 455.407 4.160 0 40 JIAB COc1ccc(CN2CCN(c3ncnc4sc5c(c34)CC[C@@H](C)C5)CC2)c(OC)c1OC 14021676 WJEQJUSSBOQTLA-MRXNPFEDSA-N 468.623 4.164 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4Cl)c3)nc2s1 15772421 DDTGTTVVRDYIGI-UHFFFAOYSA-N 482.949 4.366 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)/C=C/c3ccccc3OC)c2)cc1 15892437 AZRHMTFLNZNKSA-OVCLIPMQSA-N 468.531 4.165 0 40 JIAB Cc1cccc(OCCCC(=O)OCC(=O)Nc2ccc(I)cc2C)c1 16044047 NWOGCAYGGJOMCL-UHFFFAOYSA-N 467.303 4.249 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Br)cc3)cc2Cl)CC1 16681568 RFVXTNJBHAKBFN-UHFFFAOYSA-N 481.847 4.371 0 40 JIAB O=C(Nc1cccc(Br)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868321 MCGBYPGOHWCZNS-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1C 19889993 XCLGAVOSADWKAG-BWAHOGKJSA-N 459.615 4.480 0 40 JIAB COc1ccc(-c2nnc(CSc3nnc(-c4cccc(NC(C)=O)c4)o3)o2)cc1OC 19929268 UNIWESSZDJCEKA-UHFFFAOYSA-N 453.480 4.055 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 20107848 VFJRWCLSZJMDQU-HSZRJFAPSA-N 464.587 4.393 0 40 JIAB Cc1sc(NC(=O)c2ccccc2)c([C@H](c2cccs2)N2CCN(CCO)CC2)c1C 20193574 HXFDHAGSULWCAU-QFIPXVFZSA-N 455.649 4.378 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccc(F)c2)cc1 20249207 LUPYHCZQJSCMNH-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccccc1F)C3 20412260 ZMHNJMRQRBFRQP-UHFFFAOYSA-N 453.510 4.439 0 40 JIAB O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(Cc2ccc(F)cc2)C1 20503634 CLFKOJSEYCIYHT-LADGPHEKSA-N 473.592 4.106 0 40 JIAB biogenic,in-vitro Cc1cc(NC(=O)c2cccc(Cl)c2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 21113805 UFXKHRBXUNWGSN-UHFFFAOYSA-N 473.924 4.125 0 40 JIAB CCN1CCN(c2ccc(NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)cc2C)CC1 21759568 ANHPZEAKGIECTJ-QHCPKHFHSA-N 457.018 4.183 0 40 JIAB COc1cc(C(=O)N2CCC(C)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22254120 NSLYGUJJMRBGDO-UHFFFAOYSA-N 481.014 4.196 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 22273365 LVURISFDZIHHRA-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB Cc1nc2sc([C@@H](c3cccc(Br)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22627030 BJGIYONLPDBBLS-HXUWFJFHSA-N 498.450 4.475 0 40 JIAB COc1cc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)ccc1N1C(=O)c2ccccc2C1=O 22716644 JRGDGFNJPHASHE-UHFFFAOYSA-N 479.945 4.205 0 40 JIAB O=C(C[C@@H]1SC(Nc2ccccc2)=NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2)cc1 22745385 WOYFLJSQJWKDPN-QFIPXVFZSA-N 487.537 4.165 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N(C)[C@@H](C)c3cccs3)c2c1C 24528309 PEFKVMXLMAASLH-HNNXBMFYSA-N 460.625 4.268 0 40 JIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2cccc3cccnc23)CC1 24528671 NTADASDITSAIQP-UHFFFAOYSA-N 469.916 4.414 0 40 JIAB COc1ccc([C@H](CNCc2cn(-c3ccccc3)nc2-c2cccnc2)N2CCOCC2)cc1 24981534 RZBCCPQBVYBJIF-MHZLTWQESA-N 469.589 4.106 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC=CC[C@H]3c3nc4ccccc4s3)CC2)c(C)c1 25056423 XEDHYXOJJKIVIZ-RTWAWAEBSA-N 495.670 4.496 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(COc4cc(C)cc(C)c4)o3)CC2)cc1 28631864 MAKVJVJORWZYTO-UHFFFAOYSA-N 498.601 4.021 0 40 JIAB C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCC3)[C@H](O)[C@@H]12 30883887 PVKIZLGKCTXJGD-SDCRQWQISA-N 470.654 4.068 0 40 JIAB biogenic,in-vitro O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN1C(=O)CCC(=O)N1CCC(c2ccccc2)=N1 33096483 DCKZXHAIJRIGDG-OAQYLSRUSA-N 487.387 4.340 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 33917111 WYKGOFHUDLNSOS-JNCGISBCSA-N 480.589 4.244 0 40 JIAB O=C(c1cccs1)[C@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12 35807663 ZUTAOFSIUWNCIJ-KEUOWFLCSA-N 489.984 4.416 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 40062931 JYDDDZHNYPKXKZ-GHTZIAJQSA-N 462.999 4.388 0 40 JIAB COc1ccc(N2C(=O)C[C@@H](N3Cc4[nH]c5ccccc5c4[C@H](c4ccccc4)C3)C2=O)c(OC)c1 40372988 WKCUQDHTZAZWQM-SQJMNOBHSA-N 481.552 4.465 0 40 JIAB O=C(COc1cccc2ccccc12)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O 40387762 YJLYXRYXZREUGX-UHFFFAOYSA-N 461.481 4.014 0 40 JIAB Cc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399518 KXFFQWWNGGUBBA-LBPRGKRZSA-N 458.305 4.193 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1 41089723 BNUSTBSKBZYUGQ-UHFFFAOYSA-N 464.503 4.319 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1 61720139 NAULTLXDDMIROH-CQSZACIVSA-N 455.488 4.319 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN3CCCC[C@H]3CNC(=O)OC(C)(C)C)n2)c(OC)c1 62566416 YMPMYPIJMPNVID-INIZCTEOSA-N 490.626 4.145 0 40 JIAB CCCN(C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@H](C)c1ccc(Cl)c(Cl)c1 62602571 DAGDCQQOLUZNAL-MRXNPFEDSA-N 491.419 4.248 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccccc2Cl)c1=O 64791398 PJSCMECXVBQHRJ-UHFFFAOYSA-N 478.911 4.381 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6[nH]c(=O)[nH]c6c5)(C4)C2)C3)cc1 104578889 KOQFMKALKRZGTB-HVRNZWLGSA-N 459.546 4.185 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(OC)c3)C2=O)cc1Cl 108081787 CVXQIPBNORNRLK-APSNUPSMSA-N 483.329 4.391 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 222708055 IRRSQKICKIKCMW-CQSZACIVSA-N 470.356 4.270 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 223123314 KFTDVDORPCEHQX-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)cc1Br 223585174 RCWMJCCYABQVHB-UHFFFAOYSA-N 480.384 4.452 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(C)cc1)S(C)(=O)=O 223926854 MUCWYGPBISZDNZ-KRWDZBQOSA-N 465.000 4.350 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 223963874 YYFDTQZIAJNHIZ-ZEQRLZLVSA-N 454.559 4.403 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224794179 ZTNQWRZAJXCCIF-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225608594 QQHYIJXXWBTZFA-HNNXBMFYSA-N 483.392 4.331 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3cccc(Cn4cccn4)c3)n2)nc1 257265152 LXNDXJIGFCIVDM-DEOSSOPVSA-N 466.545 4.259 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1C 408597027 VRXAZWJLXNPAQX-MRXNPFEDSA-N 497.013 4.104 0 40 JIAB COc1cccc(N(CC(=O)Nc2cc(OC)c(Cl)cc2OC)S(=O)(=O)c2ccccc2)c1 408617218 FFDVBOXMBZGZIA-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccs1 408660226 WOEKUFMQEKHRKA-LFSCOCTRSA-N 475.353 4.102 0 40 JIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 408970919 ATTHXBDRMYTQEZ-JOCHJYFZSA-N 463.559 4.308 0 40 JIAB O=C(CN(Cc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 409059868 YCUGXDQXWJIPLW-OAHLLOKOSA-N 491.824 4.133 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409073854 UBKWELBXXQLMGY-SCXNTYLCSA-O 456.566 4.143 0 40 JIAB COc1cc(/C=C2\N=C(c3cc(OC)c(OC)c(OC)c3)OC2=O)ccc1OC(=O)c1ccccc1 409187893 CNQGPUHMMROZLA-UNOMPAQXSA-N 489.480 4.285 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)CC1 409410325 MKADALYRFNTXPC-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB O=C(c1cccnc1Nc1cccc(C(F)(F)F)c1)N1CCC[C@@H](c2nnc3n2CCC3)C1 500736932 HWNXWNJUKQOIEH-OAHLLOKOSA-N 456.472 4.402 0 40 JIAB CN1CCN(C(=O)c2ccc(NC(=O)Cc3csc(-c4ccc(Cl)s4)n3)cc2)CC1 512800497 CSLFKIDQYBREAQ-UHFFFAOYSA-N 461.012 4.094 0 40 JIAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585291901 GUBTVJQMRBTXSU-LCCNJJIFSA-N 459.598 4.310 0 40 JIAB CSCC[C@H](CO)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4 606440472 UEPKRRFGDNUHBQ-MRXNPFEDSA-N 457.592 4.198 0 40 JIAB biogenic COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCc2ccccc2OC)Cc2ccccc21 643555289 YSYWFCRBJBTTDF-UHFFFAOYSA-N 495.664 4.140 0 40 JIAB O=C(CCn1ccnc1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570257 UUJZTJORCDPIME-UHFFFAOYSA-N 464.654 4.399 0 40 JIAB COc1cc(OC)cc(-n2c(COc3cccc4cccnc34)nnc2SCC(=O)OC(C)C)c1 1328446 SCEOBRYFSOIROL-UHFFFAOYSA-N 494.573 4.455 0 40 JIAB CC[C@H](C)N(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1 1329344 UUSAOCIIZUWRSU-KRWDZBQOSA-N 468.616 4.036 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374572 OTLJCKIWLXPDSU-SANMLTNESA-N 498.587 4.361 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3cccc(OC)c3)C2=O)cc1 2103044 HKBBTNWEDFDEJZ-LITSAYRRSA-N 495.579 4.113 0 40 JIAB biogenic Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12 2158001 JGIIOIUGXHAUMK-QFIPXVFZSA-N 472.497 4.300 0 40 JIAB biogenic Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)ccc1Cl 2373737 JULYUQMAITWJJG-CRAIPNDOSA-N 456.391 4.285 0 40 JIAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NCCc1ccccc1 2720876 YFMRRMXVXAOKQV-UHFFFAOYSA-N 472.545 4.457 0 40 JIAB COCCN(C(=O)CCCC(=O)Nc1ccccn1)[C@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 4092482 MLYSZFKYFZAMJG-MHZLTWQESA-N 494.636 4.164 0 40 JIAB Cc1ccccc1N1O[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]1c1ccco1 6142152 WNFAMPZKOSCDDN-VAMGGRTRSA-N 453.292 4.402 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)sc(C(C)=O)c1C 6195116 XRKIZOWBZARUAN-UHFFFAOYSA-N 468.560 4.281 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)ccc4[nH]3)s2)cc1OC 8598208 JSZZNRCSCKJWLE-UHFFFAOYSA-N 468.560 4.250 0 40 JIAB Cc1cncn1CCc1nc2c3ccccc3nc(SCC(=O)Nc3cccc(Cl)c3)n2n1 8609666 WGWKZRBUEGAIQL-UHFFFAOYSA-N 477.981 4.409 0 40 JIAB Cc1cc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2cc1C 8680588 YJPDVQJHBNMCNM-UHFFFAOYSA-N 494.598 4.442 0 40 JIAB O=C1N[C@@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 8915418 JDMIFKVQXNVENT-KEYYUXOJSA-N 451.203 4.236 0 40 JIAB CC(C)CN(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 9119485 CWCLCKKOVGSNHC-NRFANRHFSA-N 490.695 4.079 0 40 JIAB O=C(Cc1cn2ccsc2n1)OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9223243 HKNZVCZYDDBOTB-SFHVURJKSA-N 468.922 4.106 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9237299 ZOWYVURFHNABOI-IAGOWNOFSA-N 462.348 4.194 0 40 JIAB CS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccccc3)C2)cc1 9380798 OXZDAEXKQHIBLS-JOCHJYFZSA-N 490.006 4.252 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nccnc1-c1nc2ccccc2s1 9448727 XTLZRHOMOXJBHG-UHFFFAOYSA-N 479.587 4.180 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CC=C(c2ccccc2)CC1 9464904 NMXUGUKCKQIBJN-UHFFFAOYSA-N 465.594 4.048 0 40 JIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1 9849799 YTCNODGHSFIYSV-UHFFFAOYSA-N 495.974 4.493 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCCCO2 9862843 VXNYYWHWMCDKKV-QHCPKHFHSA-N 479.606 4.442 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1 9886168 IJTYZBYKILFAKX-LNKIKWGQSA-N 466.515 4.267 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccnc2)cc1 9934016 RDJKSUQMSQSYHW-QHCPKHFHSA-N 476.508 4.376 0 40 JIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccc(NS(=O)(=O)c2ccccc2)c1 9987369 WZSGXVOPXKGSOL-UHFFFAOYSA-N 453.560 4.430 0 40 JIAB COc1cc(C(=O)OCC(=O)c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC 10042000 VPGBQPBVUJYKQS-UHFFFAOYSA-N 464.470 4.280 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3)ccc2C)c1 10111241 DDPFSSYCTXKNJN-UHFFFAOYSA-N 457.640 4.409 0 40 JIAB COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N(Cc1ccccc1)c1ccccc1 12016162 NUNPSNBKSCAREP-UHFFFAOYSA-N 486.615 4.021 0 40 JIAB CC(C)c1ccccc1-n1ccnc1S[C@H](C)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12627652 ZBFMKFFAUBPHLF-QGZVFWFLSA-N 472.636 4.365 0 40 JIAB C[C@H]1c2cccn2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12732507 JFPXAUDMBUAWBS-AWEZNQCLSA-N 489.947 4.164 0 40 JIAB CCc1ccc(Cn2nccc2NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 12748978 HVHLZSCNQXZWIC-UHFFFAOYSA-N 480.634 4.150 0 40 JIAB COc1cc([C@H]2CN3C(=O)CN(C4CC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C 12874654 CFSWMBRBLQDITE-NGOKVRLYSA-N 473.573 4.158 0 40 JIAB biogenic CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(C)cc1 12889191 NCPMCRIFFOPTDA-OHBSULSQSA-N 479.646 4.191 0 40 JIAB biogenic O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 12906723 YMSFBXSMXVYLPO-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCC[C@@H](C(F)(F)F)C1 13022834 DCRQFVZSJIJOJO-OAHLLOKOSA-N 452.926 4.319 0 40 JIAB COc1cc(OC)cc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)c(C)c3)cc2)c1 13135169 GQEGPMGIONRJHD-UHFFFAOYSA-N 455.532 4.365 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)c1C 13668673 JAFRACFYPRSFDV-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCCCOc3ccccc3)N(c3ccc(F)c(Cl)c3)[C@H]2C1 13686045 VKBCZMMYYRLBHL-MOPGFXCFSA-N 454.976 4.023 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(N4Cc5ccccc5C[C@@H]4C(N)=O)c23)cc1OC 14129613 WOMQRZLZJNPDFY-LJQANCHMSA-N 460.559 4.101 0 40 JIAB O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)c1 14159683 NRBSFXNXYMWRLW-JOCHJYFZSA-N 482.537 4.262 0 40 JIAB O=C(Nc1ccc2ccccc2c1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl 14242366 NODNXHPSWRYRKC-UHFFFAOYSA-N 485.993 4.036 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)N1CCC(C(=O)NCc2ccccc2)CC1 15175207 YVTLBUPCGWDXMC-JXMROGBWSA-N 457.368 4.026 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(F)c4)cc3)nc2s1 15771791 VIUKWTZDNBKNHK-UHFFFAOYSA-N 480.521 4.098 0 40 JIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C 16844736 GSRPLZWRZCTBOA-UHFFFAOYSA-N 473.595 4.267 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cc12 17114070 TVIMCMABNURRHX-UHFFFAOYSA-N 471.970 4.007 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCC(C)CC2)o1 21659857 XXSHUEHVGSUILA-FQEVSTJZSA-N 451.523 4.217 0 40 JIAB Cn1nnnc1SCCCNCc1cc(Br)ccc1OCc1ccccc1Cl 22109226 BQIGIIHVXAXAOP-UHFFFAOYSA-N 482.835 4.477 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1Cl 22248184 FUNDPLPSOIYIEE-XMMPIXPASA-N 499.032 4.213 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607329 RFTHCUHHKXJUGE-KRWDZBQOSA-N 492.041 4.049 0 40 JIAB O=C(Cc1ccc(Cl)cc1)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27664053 ZWANMLVNRJDCMJ-FQEVSTJZSA-N 461.942 4.498 0 40 JIAB Cc1cc(N2CCN(C(=O)c3cc(-c4ccccc4)nc4onc(C)c34)CC2)nc(C(C)C)n1 28841375 NRXWGOBBJUMIMA-UHFFFAOYSA-N 456.550 4.382 0 40 JIAB CC1=C[C@@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30881774 JIQXUCBEGWFVEI-LSQMVHIFSA-N 469.651 4.263 0 40 JIAB biogenic,in-vitro COc1cc(C(=O)N(C)Cc2nc3ccccc3n2C(F)F)cc(OC)c1Br 32895261 FLEIBVBQKXWRJX-UHFFFAOYSA-N 454.271 4.483 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nc4ccccc4n3c2=O)cc1Cl 35425115 KOKUHQGNVCHFDL-UHFFFAOYSA-N 459.893 4.437 0 40 JIAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1 36389618 GZAKNEGZEJHWCX-SPYBWZPUSA-N 483.055 4.349 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nncn2Cc2ccco2)sc2c1CC[C@H](C)C2 40024756 NNMMGRIADPMVRR-UONOGXRCSA-N 474.608 4.402 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCC1 44875114 DVZNGWAKYOPZME-UHFFFAOYSA-N 487.691 4.109 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC)c1ccc(OC)cc1 44900850 MOZDLEPQQFVPCN-QFIPXVFZSA-N 460.596 4.150 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472942 PKLLZZVJJDKCNA-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(CN2CCCC2=O)cc1 58160664 FRHWMMQAIRUKOQ-UHFFFAOYSA-N 468.601 4.384 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCCCc2ccccc2)cc1 64872218 AXJHLZVYJOKDMP-UHFFFAOYSA-N 458.605 4.335 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1Cl 67218003 XUIKQUZHKSSSNE-UHFFFAOYSA-N 499.976 4.140 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 67218801 ATBBZZGRSGXCPN-UHFFFAOYSA-N 487.940 4.271 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1cccc(Cl)c1 71326921 HHCTUSBLSKBWQL-UHFFFAOYSA-N 473.916 4.444 0 40 JIAB O=c1occ(CN2CCN(c3ccc(Cl)cc3)CC2)c(O)c1CN1CC[C@H](c2ccccc2)C1 79492741 LZQBPWLCRBCTDM-NRFANRHFSA-N 480.008 4.311 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1C 89651366 VEUSMBLCRRPJHX-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1OC 96115000 OLDIRJGMLFVSBB-MRXNPFEDSA-N 460.438 4.329 0 40 JIAB biogenic Cc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c(C)c1 101164822 XXDSQHOQFSTYBI-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 102205344 UAGGFXQQPJQDAZ-FUHIMQAGSA-N 461.591 4.066 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(F)cc2)N1 103215131 BGTDTPVDGYXASI-VBQJREDUSA-N 451.203 4.079 0 40 JIAB CC(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)c1 103423297 RGAIWGNHMDSCFT-CNWOVPGOSA-N 455.580 4.000 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)N4c5ccccc5C=C[C@@H]4[C@@H]3C2=O)cc1 103538112 IICKGZRBPGMZNT-RCTAOEEJSA-N 499.954 4.377 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)cc1)c1ccccc1 222643098 RLEGIAUEQBVXTL-INIZCTEOSA-N 467.572 4.353 0 40 JIAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)(C)C)c1 223041759 NGCADYRTYZZAFY-SFHVURJKSA-N 473.573 4.141 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223409031 CWZMZMNIPAZLBV-QHCPKHFHSA-N 473.573 4.142 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)c1C 223418619 CBIIWPNLRJFSNC-ZEQRLZLVSA-N 450.608 4.328 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)c1 223469769 FLNIWOYSCXILLL-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccccc1C(C)C 223773999 CUJBIFPNCXFZQB-UHFFFAOYSA-N 458.624 4.492 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223783965 SNGSVOGBILBPEL-FQEVSTJZSA-N 453.004 4.203 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 223912628 VFZCSWOZPQNPDS-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1C 223930583 QSBUATPWSSCEIM-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 223963936 YYFDTQZIAJNHIZ-RPWUZVMVSA-N 454.559 4.403 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 224037840 WBWTTYUHCDTDTP-CQSZACIVSA-N 483.790 4.043 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cc(C)cc(C)c3)cc2)cc1 224069885 PAYJFJNYPVTYAR-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1Cl 224147944 IWBGXCXMMBZGTN-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1NC(=O)C(C)C 224158992 PMYCTPPUGJQAED-UHFFFAOYSA-N 468.044 4.167 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccc(Cl)cc1 224502024 RUMGIAHMEBZJON-UHFFFAOYSA-N 460.939 4.217 0 40 JIAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(Cl)cc2)S1(=O)=O 224567224 UHGKWYCQNBOIFX-UHFFFAOYSA-N 468.962 4.074 0 40 JIAB C[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224689278 VIICHDXUMMYARB-GOSISDBHSA-N 497.583 4.162 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 224733547 WWMUEFVEJITCFJ-INIZCTEOSA-N 475.383 4.052 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3OC)S(C)(=O)=O)cc2)cc1 224741771 TWVXMZIGIIUFHX-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCCC2)cc1)c1cccc(C(F)(F)F)c1 224933006 SDZUTINFSSXJFQ-UHFFFAOYSA-N 469.529 4.491 0 40 JIAB COc1cc(CN2CCN(C(=S)Nc3ccc(C)cc3Cl)CC2)cc(OC)c1OC 225223279 WYUJDVLGXGWUJD-UHFFFAOYSA-N 450.004 4.189 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1 225229357 CGLNVWDHFVRMFX-GOSISDBHSA-N 461.400 4.470 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C1CC1 225388494 WVUHKJUVMVKBDH-XZOQPEGZSA-N 481.647 4.383 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225520459 AJULWRDPUNMSRS-XMMPIXPASA-N 450.579 4.445 0 40 JIAB O=C(NCCCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225551764 UCISMKXQNMNDIS-KRWDZBQOSA-N 455.407 4.143 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C 225609828 UGICEAVNTGTOOR-PKTZIBPZSA-N 451.571 4.177 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225640481 XYGMHTFZWPVFSE-XMMPIXPASA-N 493.003 4.430 0 40 JIAB COc1ccccc1N(CCCC(=O)NC(c1ccccc1)c1ccccc1)S(C)(=O)=O 225860241 OTGMOVHBVPBMOZ-UHFFFAOYSA-N 452.576 4.147 0 40 JIAB O=C(CN1CCc2ccccc2C1)N1CCC[C@]2(CC1)CN(c1cccc(Cl)c1)C(=O)O2 257238558 HLORHVUTMMRPER-VWLOTQADSA-N 453.970 4.106 0 40 JIAB CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257278146 OBAAFDPLEBMCBT-DEOSSOPVSA-N 492.668 4.018 0 40 JIAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(Cc1ccc(C(=O)O)cc1)C2)c1ccccc1OC3(C)C 257281654 OQIKEVDHJOOWHH-FFMLRLECSA-N 479.573 4.457 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)Cn2ccnc2)C1 257287078 POKDJNKRCXFKIL-HHHXNRCGSA-N 495.023 4.273 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 408526478 BNJTZRWNLMQAKS-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1C 408558299 QILWDLHZYHNXIR-KRWDZBQOSA-N 485.433 4.418 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408602673 IQNVPXDHFCEFQQ-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)c2)CC1=O 408658404 JGGMQMLWIZDTQV-DIEOTFETSA-N 492.959 4.309 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2)C1 408700561 HWINZGQHVWIKAG-LJQANCHMSA-N 465.015 4.189 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1OC 409411633 YFORQBVJLKUDAZ-RUZDIDTESA-N 466.559 4.044 0 40 JIAB C[S@@](=O)c1ccc(C(=O)N2CCc3c(cccc3NC(=O)Nc3ccccc3F)C2)cc1 1136793467 IQKDKXVUPUQMBM-JGCGQSQUSA-N 451.523 4.406 0 40 JIAB Cc1c([C@H](NC(=O)NCc2ccc(N3CCCS3(=O)=O)cc2)C(C)C)oc2ccccc12 1684386762 MLGRPNKSBGMNJE-JOCHJYFZSA-N 455.580 4.478 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)c1O 1106525 XPCSSRSVVGQLGM-MFOYZWKCSA-N 496.463 4.493 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1 1335348 VULDHDNJVDQQRA-UHFFFAOYSA-N 490.581 4.439 0 40 JIAB O=c1oc2ccccc2cc1-c1cn(-c2ccccc2)nc1/C=c1/sc2nc3ccccc3n2c1=O 1794085 CBWNXHVWLHWMQW-MFKUBSTISA-N 488.528 4.416 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 2908981 INMJJOCRQBKAGI-UHFFFAOYSA-N 483.546 4.163 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccccc1Cl 2970064 CZMZUBUBSFSAPN-UHFFFAOYSA-N 493.972 4.235 0 40 JIAB Cc1cc(Br)c(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1 3263328 OZKNMEKMWYDCEI-UHFFFAOYSA-N 495.123 4.422 0 40 JIAB Cc1ccc(NC(=O)CN(CCc2ccc3c(c2)OCCO3)CC(=O)Nc2ccc(C)cc2)cc1 3312543 JXWLMWQRVMYKEM-UHFFFAOYSA-N 473.573 4.197 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC(N)=O)n2-c2ccc(Br)cc2)cc1 3348206 CPFLBOFXSCPHIP-UHFFFAOYSA-N 488.411 4.281 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1 3385009 DDOUYPHFPGHFST-UHFFFAOYSA-N 459.907 4.331 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)COC(=O)c1cccc(C)c1O 3443765 GYVOEXBZDMJCBK-UHFFFAOYSA-N 453.322 4.042 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=O 3882110 FDHYCYKOWBFTDE-LADGPHEKSA-N 451.482 4.437 0 40 JIAB biogenic Cc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1C 8383566 LEKLTGXHFPRHIE-JOCHJYFZSA-N 471.509 4.302 0 40 JIAB Cc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)cc(=O)c2c1 8612371 COTRCCZTXNHQPD-UHFFFAOYSA-N 462.527 4.174 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H](Sc1ccccc1)c1ccccc1 8900314 LORQMEAKFNJTIZ-HSZRJFAPSA-N 468.600 4.180 0 40 JIAB CCCN(C(=O)CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)[C@H]1CCS(=O)(=O)C1 9099354 GLUCVTCIMAZCOE-AWEZNQCLSA-N 481.690 4.385 0 40 JIAB CCOc1cc([C@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCOC)ccc1O 9123998 LIEACXYXNMYZQE-QFIPXVFZSA-N 457.914 4.040 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1 9209040 JTYVGNICVMWHOZ-XMMPIXPASA-N 497.642 4.191 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9290755 HWXFSYBPOYVBAR-MHZLTWQESA-N 453.542 4.153 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C)n2C2CC2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9335730 VQXIBINIOHKQER-UHFFFAOYSA-N 476.606 4.102 0 40 JIAB Cc1cc(C)n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)nnc2n1 9339152 UEJKPHDRLQVPIF-UHFFFAOYSA-N 450.490 4.091 0 40 JIAB O=C(NCCCn1ccnc1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 9356407 WMBIZXTZFLYMGC-UHFFFAOYSA-N 474.586 4.099 0 40 JIAB CCN(CC)c1ccc([C@@H]2[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 9359386 GDMXHLPZGJWNNT-VZUSRKGYSA-N 475.626 4.256 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)Nc1ccc(F)cc1F 9384117 YUIKIUVBIPFIQM-UHFFFAOYSA-N 470.815 4.214 0 40 JIAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)nc1C 9391943 SZVKBIHGMUVULE-CYBMUJFWSA-N 455.561 4.046 0 40 JIAB COc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc12 9447176 WUUQAHCDDJEKLO-UHFFFAOYSA-N 465.984 4.385 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc(-n4cncn4)cc3)c2)cc1F 9467968 OUZIMYHQQJBZDO-QGZVFWFLSA-N 479.537 4.007 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CC[C@H]2CCCC[C@H]2C1 9595976 MXWVCUDTXKKRKC-QUCCMNQESA-N 470.591 4.301 0 40 JIAB Cc1ccc(C)c(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c1 9716046 WKHNELLAGSSTKW-UHFFFAOYSA-N 456.546 4.023 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2cccc3ccccc23)nnc1N1CCOCC1 9779966 LKUQYIRLJQESMN-UHFFFAOYSA-N 459.575 4.296 0 40 JIAB O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1 10187651 QNNXSDVDFWEWDH-UHFFFAOYSA-N 478.480 4.470 0 40 JIAB C[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2ccccc2n1C(F)F 10639700 XOFQVEVYMQWGJH-INIZCTEOSA-N 476.549 4.140 0 40 JIAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1OC 12491889 BUPDVLPVGLLFIS-QFIPXVFZSA-N 493.526 4.222 0 40 JIAB O=C(OCn1nnc2ccccc2c1=O)c1cc(-c2ccc(OC(F)F)cc2)nc2ccccc12 12565528 MRSPRUIULIFFJO-UHFFFAOYSA-N 474.423 4.423 0 40 JIAB CCNc1ccc(C(=O)OCC)cc1NS(=O)(=O)c1cc(Br)ccc1OCC 12771515 QQTJICTUXQQNNL-UHFFFAOYSA-N 471.373 4.257 0 40 JIAB COc1ccccc1[C@@H]1CN2C(=O)CN(CCc3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12880445 MQYRUOZOEGQCPD-JHOBJCJYSA-N 479.580 4.451 0 40 JIAB biogenic CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13025408 ZGUXKGRGQADSFB-HSZRJFAPSA-N 461.518 4.298 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)NCCc1c[nH]c2ccccc12 13030029 KPCBPGZGGRFEGU-FQEVSTJZSA-N 479.581 4.196 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13032436 DSQDJYPCXRVJKB-VWLOTQADSA-N 473.577 4.142 0 40 JIAB CC(=O)O[C@H](C(=O)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1)c1ccccc1 13084326 PHOPBNPVEWANBA-QFIPXVFZSA-N 461.543 4.352 0 40 JIAB COc1cc2c(cc1/C=C/C(=O)N(CC(=O)Nc1cccc(C)c1C)C[C@H]1CCCO1)O[C@H](C)C2 13102837 BIUXMOWUHGHBBW-OTXYMOGGSA-N 478.589 4.295 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c2C(N)=O)C1 13129425 PTXRKHKSVPUCDK-CQSZACIVSA-N 481.647 4.220 0 40 JIAB CCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1 13513582 KPRSJFRHQMLGQY-UHFFFAOYSA-N 455.942 4.333 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccn2)c(-c2ccccn2)n1)C(=O)c1ccc(N2CCCC2=O)cc1 13566525 YUOYBYHWBUNPBK-QGZVFWFLSA-N 482.569 4.486 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 13649383 MMEZPUXDTRYYRN-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 13845231 RUBQOPYWFFINBF-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1cnn2C(C)C 14045880 BWJPNZIPULHCFA-UHFFFAOYSA-N 499.571 4.436 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(O[C@H](C)C(=O)NCCc2cccs2)cc1 14242155 BLVJFNQTUUUABL-GOSISDBHSA-N 458.605 4.090 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 16216011 OYOODSPEVGDGMO-FCYPAOMHSA-N 450.563 4.327 0 40 JIAB COc1ccc(Cn2nnnc2SCc2csc(-c3cccc(OC)c3OC)n2)cc1 16369172 UPXFHONNBLXUMR-UHFFFAOYSA-N 455.565 4.163 0 40 JIAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](NC(=O)OCc3ccccc3)[C@@H](C)CC)cccc12 16610130 AFUUCDDJNJHBCD-MHECFPHRSA-N 497.617 4.418 0 40 JIAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1cc(Br)ccc1OC 16735159 MSPFGTDPHXZJTA-ZBFHGGJFSA-N 453.358 4.060 0 40 JIAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OCC 16752858 YXSWATJZQBDFSR-QHCPKHFHSA-N 451.519 4.298 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 18147086 UBIIIHWVJRFKLL-UHFFFAOYSA-N 492.384 4.471 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccco2)c1 19234884 RCRHBTSQJLXOPB-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB COc1ccc([C@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCOCC2)cc1 19897821 LXBPCYCNKDLBEJ-FQEVSTJZSA-N 473.367 4.316 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c(OC)c1 20004645 XUMCGZRRELBCEQ-HSZRJFAPSA-N 482.602 4.157 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(OC)cc3)c(C)c2)cc1 20022503 YPNGNSDYYJCJNB-IBGZPJMESA-N 498.601 4.459 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1 20049454 AEPAGDJALJSYFQ-DEOSSOPVSA-N 476.614 4.280 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2OC)cc1 20386554 VUVNSUMJMLJMSK-ZSQFBXSQSA-N 454.567 4.019 0 40 JIAB biogenic COc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1OC 22323202 NLBHSAYVRTYRDO-XMMPIXPASA-N 494.613 4.401 0 40 JIAB COc1ccc(C(C)=O)cc1CSCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1 22356860 AKVURJZYRRKBDT-UHFFFAOYSA-N 464.990 4.268 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(OC(C)C)cc2)c2ccccc2F)cc1 22431496 YMHPBURKTWUJDS-UHFFFAOYSA-N 470.566 4.433 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1 23055248 XPMDWKIAMKSWEV-UHFFFAOYSA-N 495.620 4.307 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@@H]3C[C@H]3C)c2)cc1Br 23155843 VRKVYKOHYKOGQU-MLGOLLRUSA-N 453.358 4.243 0 40 JIAB Cc1ccccc1SCC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 23968050 ICIUCTLVMFEPFP-UHFFFAOYSA-N 496.683 4.458 0 40 JIAB CCC[C@H](C)NC(=O)COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 24155406 MROZLEAWPZWQTH-QFMFQJCFSA-N 482.577 4.036 0 40 JIAB Cc1cccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccccc2)Cc2ccco2)c1 27582909 CIUARPOEDHJUNR-UHFFFAOYSA-N 476.558 4.241 0 40 JIAB C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCc1ccc(Cl)cc1 32071845 MZYIWWCPHWYAOH-HNNXBMFYSA-N 452.967 4.218 0 40 JIAB CCc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1 33039629 YQNVXSLZKQBYJL-UHFFFAOYSA-N 474.995 4.229 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313439 OIZFBSUOCQTLTJ-RUZDIDTESA-N 455.514 4.037 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 36755324 KEMPQGDIJDOCST-WJKGUPJFSA-N 479.665 4.156 0 40 JIAB CS(=O)(=O)N1CC[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)Oc2ccc(Cl)cc21 38850710 QIOODLYRPHCFAT-HSZRJFAPSA-N 486.977 4.475 0 40 JIAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCC3)c12 39556503 OUBHGGWNBWLOKC-JCMHNJIXSA-N 458.587 4.088 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1OC 40146912 YHBWMFFZGHYITK-UHFFFAOYSA-N 498.587 4.114 0 40 JIAB Cc1c(NC(=O)NC2(c3cccc(Br)c3)CCC2)c(=O)n(-c2ccccc2)n1C 40158659 IOKFPQNGKQFUMH-UHFFFAOYSA-N 455.356 4.448 0 40 JIAB CCc1ccccc1NC(=O)Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O 49008846 PVVFKTVLTQLCSP-UHFFFAOYSA-N 453.955 4.038 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccc(F)cc2)cn3C2CC2)CC1 51364287 MBOSWGDWBIKBQW-UHFFFAOYSA-N 467.516 4.114 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)cc2)c1 57222711 XHBKLYDKLDZIMV-UHFFFAOYSA-N 459.546 4.056 0 40 JIAB CC(C)(Oc1ccc(Br)cc1)C(=O)N1CCN(c2c(N)cccc2Cl)CC1 57332229 BELMAIBHJILCGJ-UHFFFAOYSA-N 452.780 4.191 0 40 JIAB COc1ccc(-c2nnc(SCc3cc(=O)n4ccsc4n3)n2-c2ccccc2F)cc1 89455399 CGJFFBFZJVTHHF-UHFFFAOYSA-N 465.535 4.444 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 100281096 TZGISSIFXJMUTL-XWOVPUAZSA-N 493.357 4.233 0 40 JIAB CCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@@H](C1)N2Cc1nnnn1CCc1ccccc1 100433725 GSEFUQVALFLSLD-GOTSBHOMSA-N 489.624 4.022 0 40 JIAB CCOc1ccc(-c2nc(CN3N=N[C@@H]4C(=O)N(c5cc(C)cc(C)c5)C(=O)[C@H]43)c(C)o2)cc1 101110798 MVRHZBKTUJRLPH-VXKWHMMOSA-N 459.506 4.159 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 101343766 QPQIOLDMZCIALO-YAOOYPAMSA-N 486.531 4.357 0 40 JIAB CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NC[C@H](CC(=O)O)c2ccc(Cl)cc2)CC1 101418366 ZVZFHSIOUKHGJG-JQHSSLGASA-N 452.979 4.346 0 40 JIAB CCOC(=O)[C@](NC(=O)NCC[C@H]1C=Nc2ccccc21)(c1ccc(F)cc1)C(F)(F)F 102069530 SBNKGOZFXDNYLU-LHSJRXKWSA-N 451.420 4.335 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 102736591 CADHDHHYHAECGR-XPWALMASSA-N 464.905 4.408 0 40 JIAB COc1ccc([C@@H]2CC3=Nc4nonc4N[C@H](c4cc(OC)c(O)c(OC)c4)C3=C(O)C2)cc1 102750497 XRLGXKKKHYJJHA-LRTDBIEQSA-N 464.478 4.430 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1 222985141 JJPGPKOCGWHRGA-CQSZACIVSA-N 453.764 4.035 0 40 JIAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223367620 FWWPNSJPHMJEOC-MHZLTWQESA-N 460.574 4.378 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1Cl 224144260 DWENJCCVXGDZFV-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(C)c(Cl)c1 224148620 FUPXWUWYUXNLIJ-UHFFFAOYSA-N 481.014 4.031 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccccc2)cc1 224213372 QHIGTNKDZAGCKK-UHFFFAOYSA-N 466.603 4.418 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1COc1ccccc1 224368083 YGWYZPATPAFBOE-UHFFFAOYSA-N 463.486 4.490 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(Cc3ccncc3)cc1)O2 224491255 WGYLYPZPSUPSCS-DEOSSOPVSA-N 479.602 4.136 0 40 JIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225065627 WHORAGRUBVAVOL-OAQYLSRUSA-N 454.611 4.403 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225521587 XWCPKHFCZJECCP-DQEYMECFSA-N 468.586 4.269 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1 225660210 HBXQFUDZVJVNJR-CLJLJLNGSA-N 498.612 4.277 0 40 JIAB COc1ccc(NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1Cl 225681780 ZSMDFCXFBNQVEI-UHFFFAOYSA-N 466.987 4.103 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O 226089605 WGTZHTZGPXCMQT-UHFFFAOYSA-N 451.386 4.284 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)C(=O)c1ccc(Cl)cc1 226400023 ZTDVDZJDXPJTNP-QHZMACHJSA-N 462.933 4.006 0 40 JIAB CCN([C@@H]1CCOC2(CCN(Cc3cccc(-c4cccc(F)c4)c3)CC2)C1)S(C)(=O)=O 257267934 MJMZKXFEUYWMSS-XMMPIXPASA-N 460.615 4.288 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1C 408556862 FAQJJRZNXKKNNM-INIZCTEOSA-N 470.513 4.452 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c1 408592743 OGNKLHZQRZFTJF-UHFFFAOYSA-N 458.923 4.361 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1NC(=O)c1ccccc1C 408597320 UYJFAHVOXSINFQ-UHFFFAOYSA-N 493.629 4.384 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)OC(C)C 408603412 QRFIWMBFDJCAIP-JAIQZWGSSA-N 459.495 4.401 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCCCC1)Cc1ccccc1 408613455 ULJLACOBIBYPMW-UHFFFAOYSA-N 458.624 4.424 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccccc1)Cc1ccccc1 408626674 ZVBHTYVFDMMLPU-GOSISDBHSA-N 472.994 4.417 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408645918 VDSSVRSWYVCYCU-CEMLEFRQSA-N 472.541 4.026 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408663054 NKUNNLWNHHWDAU-HTILJSPASA-N 486.568 4.106 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408878888 DHMYNPSNEBFJGT-VLOXRPPESA-N 482.005 4.090 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409057609 HOQAOZVNXLZYFQ-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409388095 KEEDJJARGMJVOP-UHFFFAOYSA-N 473.422 4.116 0 40 JIAB COc1cccc2c1O[C@@]13CCCC[C@H]1[C@H]2[C@H](S(=O)(=O)c1ccc(C(C)C)cc1)C(=O)N3C 585148671 XTJABBVFBQXIMW-GRLIWSMHSA-N 469.603 4.496 0 40 JIAB Cc1ccc(OCC2(O)CCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)c(C)c1 585270650 HPOACRSKHGIHGR-UHFFFAOYSA-N 466.622 4.101 0 40 JIAB CN(Cc1nnc2n1CCC[C@@H]2C(F)(F)F)c1cc(C(F)(F)F)nc(-c2ccncc2)n1 1652231456 OMSVUBUEDZUFHZ-LBPRGKRZSA-N 457.382 4.225 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccccc3Cl)n2CC)cc1 650741 UOCMVYTUFLHDMC-UHFFFAOYSA-N 473.986 4.471 0 40 JIAB COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 891109 PTNHSDRZYNBGKW-UHFFFAOYSA-N 488.569 4.102 0 40 JIAB CC(C)c1ccccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941704 ROQAMMOQVMWLJD-DEOSSOPVSA-N 470.525 4.199 0 40 JIAB COc1ccc(CCn2cc3c(c2-c2ccc(C(C)(C)C)cc2)c(=O)n(C)c(=O)n3C)cc1OC 2377166 OIEVSWRIVGZTFX-UHFFFAOYSA-N 475.589 4.263 0 40 JIAB CCOC(=O)[C@@](NC(=O)c1ccccc1Cl)(Nc1ccc(OC)cc1OC)C(F)(F)F 3103426 WAXBSUOVTJSPRH-IBGZPJMESA-N 460.836 4.021 0 40 JIAB COc1ccc2oc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c(C)c2c1 3317952 ABSVRJXJVLTBMI-UHFFFAOYSA-N 492.450 4.401 0 40 JIAB CCOc1ccc(OC[C@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 3440192 UOKIJOWYTBNPIM-OAQYLSRUSA-N 458.002 4.472 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c1C 3449791 RWUGUHGRWSGAKJ-GOSISDBHSA-N 488.540 4.461 0 40 JIAB CCCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OC 3636461 ODHQENOEPDEJRD-QFIPXVFZSA-N 476.595 4.104 0 40 JIAB Cc1ccc(NC(=O)c2cc(I)cc(I)c2O)c(C)c1 4014110 FDXYKVLOFZOYGU-UHFFFAOYSA-N 493.082 4.471 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CNc2ccc(C)cc2C)n1C[C@@H]1CCCO1 6195495 YOCOFNKEQHPYKU-IBGZPJMESA-N 481.622 4.425 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)nc2s1 8607134 ZEMWCOLZJVGLOM-UHFFFAOYSA-N 477.542 4.056 0 40 JIAB COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 8670313 MLJAMCUJDOIUEY-ZEQKJWHPSA-N 480.605 4.434 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3-c3cccc(F)c3)[C@@H](c3ccco3)C2)cc1 8709134 XSPRBMQVAKBILL-HXUWFJFHSA-N 462.510 4.173 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3cccs3)c(=O)cc1[C@@H](NC(C)=O)CC2 8791827 IRFCBDQWFPHHHU-SFHVURJKSA-N 494.569 4.177 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 8818876 CYMQXEJLWJMSSR-BFQRBYDTSA-N 464.974 4.117 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c(F)c1F 8832404 MELXTYBLEAPYBJ-UHFFFAOYSA-N 451.405 4.287 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)c1 8845333 PCBDGGSOVDXFFZ-UHFFFAOYSA-N 468.579 4.216 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)Nc2ccc(Cl)cc2)N2c4ccccc4C=C[C@H]32)cc1 9009825 IICKGZRBPGMZNT-VPBXCIAMSA-N 499.954 4.377 0 40 JIAB C[C@@H](NC(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12)c1ccc(Cl)cc1Cl 9120069 JXAIAGOTHWLYCQ-SNVBAGLBSA-N 456.376 4.096 0 40 JIAB COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1 9225484 XYLHTGDWOGQVGA-UHFFFAOYSA-N 461.493 4.409 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 9232130 HHSKZJCGRVFKGP-UHFFFAOYSA-N 459.667 4.173 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(CC)n2N[C@H]1c1ccc(OC)c(Cl)c1 9239170 QLISPWXUGAFNHN-PMACEKPBSA-N 457.987 4.463 0 40 JIAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)cc1OC 9382228 RQXXMOBMZBZSHL-LJQANCHMSA-N 485.587 4.128 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C 9390741 VOTPNNXWDIVBAX-OAHLLOKOSA-N 488.997 4.211 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9516642 KKVMZSDNYOVHPV-OAQYLSRUSA-N 469.632 4.377 0 40 JIAB CCCCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)cc1 9519565 LBBVSWNGAYSCSI-UHFFFAOYSA-N 483.634 4.265 0 40 JIAB COc1ccc(Cl)c2sc(N(C[C@@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522609 OWIMTMBWNFKVDC-AWEZNQCLSA-N 460.939 4.442 0 40 JIAB CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)c2)nn1 9572687 WCBJOGVRNANGJH-UHFFFAOYSA-N 491.900 4.020 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C(C)C 9793078 DRIIFCKSHKVORB-OAQYLSRUSA-N 476.371 4.164 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(C)c(C)c4)cs3)CC2)cc1 10337663 JYXSLFBDZCVWIJ-UHFFFAOYSA-N 485.631 4.475 0 40 JIAB CCOc1cccc2cc(-c3csc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)n3)oc12 10749545 HTMFQUWNOPAHSS-UHFFFAOYSA-N 471.560 4.458 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 11514927 HCAKHADGPBKOLU-KRWDZBQOSA-N 460.486 4.250 0 40 JIAB O=C(C[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1F 11612884 DROKNYZQBVFKTE-OAHLLOKOSA-N 473.339 4.299 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 12436813 PYBNARQJBYUMLN-VXKWHMMOSA-N 468.594 4.192 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)C1=O 12522444 LTHJDXXZPNAGNK-QHCPKHFHSA-N 474.483 4.101 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCSc3ccccc32)c1 12536632 ASPUOQOMSBQFDA-UHFFFAOYSA-N 468.044 4.311 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1OC 12548499 VTIBERVQAQAUHK-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cccc(Cl)c3)c2)cc1 12605506 PJQHJPUEUXOEOF-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB O=C(Nc1cccc2cn[nH]c12)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12754336 XXUDOAYXCSBXBD-UHFFFAOYSA-N 486.903 4.275 0 40 JIAB CC(C)CC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)CC1 12765892 FFCIEIKPLQKJRQ-QFIPXVFZSA-N 490.431 4.051 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cccc(N2CCCC2=O)c1 12995598 YSALZBCSAFIURY-UHFFFAOYSA-N 453.848 4.196 0 40 JIAB CCCCCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)s1 13135011 QPIQMDMBEMZNKH-UHFFFAOYSA-N 474.608 4.357 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 13148588 ITWDXQUWFNJKFX-GASCZTMLSA-N 499.416 4.456 0 40 JIAB Cc1cccc2cc(CN(Cc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 13494242 AADQHPIHDTUFOG-UHFFFAOYSA-N 464.573 4.268 0 40 JIAB CCOc1cc(NC(=S)NC[C@@H]2CCCO2)c(OCC)cc1NC(=O)c1cccc(F)c1 13544458 NXUQOLIJASRJGP-KRWDZBQOSA-N 461.559 4.341 0 40 JIAB COc1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N2CCCCC2)n1 13895559 LJQNMDKPLWZGKG-UHFFFAOYSA-N 451.371 4.486 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCCCc2ccccc2)cc1 13987378 JMSUOJUXGVNNBN-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2OC)CC1 14276911 VZGYABGIQILQHX-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c2ccccc21 15109202 LAPUVDGARYNBGN-UHFFFAOYSA-N 473.554 4.107 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)nc2s1 15771942 UCNBOQABCFASEB-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB Cc1cc(C)c2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1 15881807 XYMDCYVACRLROW-UHFFFAOYSA-N 480.615 4.405 0 40 JIAB CCCC[C@@](CC)(CCCNS(=O)(=O)c1ccccc1)CNS(=O)(=O)c1ccccc1 16637643 DVBVFQBDFCIYBW-QHCPKHFHSA-N 466.669 4.310 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)C2CCCCC2)cc1Cl 20014422 JTVSACOQWAZBBN-UHFFFAOYSA-N 468.978 4.128 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1C 20016824 NZUATXJHEWXSFQ-AWEZNQCLSA-N 474.476 4.201 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20018896 VBZKBBZVHCVVQZ-UHFFFAOYSA-N 484.418 4.428 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20450566 GLNICZRKFWXPNC-UHFFFAOYSA-N 499.858 4.303 0 40 JIAB CCOc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 20494004 AOYDYQOSYWNIQZ-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB O=C(C1CCC(Cn2c(=S)[nH]c3ccccc3c2=O)CC1)N1CCN(Cc2ccccc2)CC1 20644504 LHFZBVYXOHYAHF-UHFFFAOYSA-N 476.646 4.210 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2ccccn2)CC1 20676637 NHYRSWQQPZSEIP-SANMLTNESA-N 456.546 4.085 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)OCc1coc(-c2cccs2)n1 21464143 FCTAAYBDYHKBTI-UHFFFAOYSA-N 458.517 4.140 0 40 JIAB COc1cccc([C@H]2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)c1 21658956 WLUFTRWPYLIQGR-HSZRJFAPSA-N 464.525 4.218 0 40 JIAB O=C(CSc1nc(CCC2CCCC2)n[nH]1)NC1(c2ccc3c(c2)OCCO3)CCCC1 21823734 IYEIAQGMKHDUDD-UHFFFAOYSA-N 456.612 4.377 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1C1CCCC1)C(=O)N1CCN(Cc2ccccc2)CC1 22373537 PJMKCJPTDSYMOR-FQEVSTJZSA-N 476.646 4.337 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)c1 22615284 CYERCRVKTFKZAI-UHFFFAOYSA-N 471.284 4.437 0 40 JIAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3ccccn3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22755194 AMOLBLQKYSFKCI-CMOQMYQESA-N 495.601 4.259 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cc1 22866132 WSKKSOBIJMEKCT-UHFFFAOYSA-N 493.585 4.261 0 40 JIAB Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1 25436101 MBUZTSAQCJSVRI-UHFFFAOYSA-N 456.542 4.221 0 40 JIAB O[C@H](COc1ccccc1Br)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 26780726 UYQLEQJYLCYTMV-KRWDZBQOSA-N 459.306 4.030 0 40 JIAB Cc1nn(Cc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)c(C)c1Br 27970242 GBUFOHPSOXKQFD-UHFFFAOYSA-N 471.374 4.412 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1Cl 32127400 XXKWBGFGCDTXFP-UHFFFAOYSA-N 459.911 4.329 0 40 JIAB O=C(CSc1nncn1-c1ccccc1F)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32574774 BYKLWVGBHIYFID-SFHVURJKSA-N 454.527 4.024 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C)cc1F 32579588 PVNKWAWTJVEEMQ-UHFFFAOYSA-N 455.559 4.274 0 40 JIAB O=C(Nc1ccnn1Cc1ccco1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32988105 SEXYXMACUZEZOT-UHFFFAOYSA-N 453.852 4.447 0 40 JIAB Cc1cc(Br)cc(Cl)c1OC(=O)Cc1ccc(S(=O)(=O)N2CCCC2)s1 32990803 JIWYBNPKVDGQGA-UHFFFAOYSA-N 478.817 4.405 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)cc1 33087617 ZPVXNUHHOGKCHA-KRWDZBQOSA-N 485.631 4.456 0 40 JIAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3cc(Cl)ccc3C)c2N)c(C)o1 33291589 QTHAUEIUJXBTGB-UHFFFAOYSA-N 466.929 4.485 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3ccc(F)cc3)o2)cc1 35099445 BSICQRNRXRDEDT-QTEQDKRBSA-N 490.409 4.392 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc3n(C[C@@H]4CCCO4)c(=O)c4sccc4n23)cc1 35532415 BIOJMMZNPWTTPT-KRWDZBQOSA-N 483.619 4.139 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)c3)C(=O)[C@H]2C1 35900441 AISATLWKGBHDIZ-FOVJLYNBSA-N 472.541 4.108 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc2c1CCCC2 36613981 KRIJWKVBQZWSMX-UHFFFAOYSA-N 451.548 4.102 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2cc(Cl)nc(Cl)c2)CC1 40158333 BBUNPUAXUCBOAB-UHFFFAOYSA-N 455.194 4.202 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)cc1 40478433 QVTLCSOBGDHRMP-UHFFFAOYSA-N 467.447 4.177 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Br)cc12 61999525 XAGINJXUFIXMMP-PGKMIFDNSA-N 490.785 4.382 0 40 JIAB biogenic COc1cc(/C=C/C(=O)NCCO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 62715661 FSVBUFQIWCQYPS-HWKANZROSA-N 475.166 4.465 0 40 JIAB C[C@H]1CN(C[C@@H]2CCCN2CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)C[C@@H](C)O1 70005579 GMWHUPHPNGATAQ-IMSXRSKXSA-N 465.642 4.042 0 40 JIAB COc1ccc2cc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)c(=O)oc2c1 72332497 YZUYRDMYOVAVGG-UHFFFAOYSA-N 470.506 4.476 0 40 JIAB COc1cc(C(=O)OCCc2sc[n+](Cc3ccc(Cl)cc3)c2C)cc(OC)c1OC 98086549 QYQCVWDWCXIFOM-UHFFFAOYSA-N 462.975 4.471 0 40 JIAB CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)CN1C[C@]2(C)C[C@@H]1CC(C)(C)C2 101023873 FTEYRZGVXGCUMR-ODCWNRFASA-N 457.571 4.201 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 102540402 IADWWKJPSDTBAE-NIDCRGGTSA-N 462.933 4.084 0 40 JIAB CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@H]2c2ccc(Cl)cc2)C1(C)C 102671460 QIRZFAXCHZGXTJ-LXGFNABISA-N 488.034 4.255 0 40 JIAB COc1ccc(C(=O)[C@@H](C(=O)C(=O)NC2C3CC4CC(C3)CC2C4)c2ccc(OC)cc2)cc1 102985608 ITGBKVMWMJHAOX-DZFFZBFSSA-N 461.558 4.180 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)ccc1OC 169692387 XENMXNXHQDFLNU-LCKKVJLRSA-N 470.635 4.461 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c1 222695938 YRZHOVQWFDKNDE-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 222813831 CFZVSEVWBWJKSX-JOCHJYFZSA-N 456.995 4.351 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 223702940 XEODTTPMXOPAME-UHFFFAOYSA-N 486.678 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1cc(C)ccc1C(C)C 224001327 AMFYYPKCOFEMSI-GOSISDBHSA-N 460.596 4.318 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 224048222 AQSWLMGQCLFIQD-LJQANCHMSA-N 470.635 4.413 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2 224160600 PQOCUZHBHRKNHH-UHFFFAOYSA-N 452.488 4.110 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(OCc2ccccc2)cc1 224795126 JVZHMBQSNBPDIY-UHFFFAOYSA-N 482.602 4.007 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cccc(C(F)(F)F)c1 224946919 MYNVNYNRRJTPQR-UHFFFAOYSA-N 455.502 4.100 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 225011418 OTLLEJICMOQEST-IBGZPJMESA-N 486.421 4.013 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCSC1CCCC1)S(=O)(=O)c1ccccc1 225252613 UIYDZDPDXJEWJB-UHFFFAOYSA-N 483.055 4.336 0 40 JIAB CC1=C[C@H]([C@@H]2CC(=O)N([C@@H]3CCCC[C@@H]3C)C2=O)C[C@@H]2C(=O)N([C@@H]3CCCC[C@@H]3C)C(=O)[C@H]12 253572771 QOTXYCRNMAITGE-PHHFLJEVSA-N 454.611 4.086 0 40 JIAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21 257215474 CQGIQYZZASOLKH-XAISMOLKSA-N 453.535 4.137 0 40 JIAB Cc1cc2ncn(CCC(=O)N3[C@H]4CCCC(=O)N[C@@]4(C)C[C@H]3Cc3ccccc3)c2cc1C 257233005 GNIGRPBCDCVFDW-ATILKMQGSA-N 458.606 4.314 0 40 JIAB Cc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)on1 257250246 JLSNMBCAQXDLTD-REWPJTCUSA-N 465.525 4.081 0 40 JIAB Cc1nc([C@@H]2CCCN2C(=O)CCn2cnc3ccccc32)ncc1C(=O)Nc1ccc(F)cc1 257306631 SVCJURKVMPZNLE-QHCPKHFHSA-N 472.524 4.280 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(Br)c1OC(C)C 408551211 MKQHSTDQYXUYGN-GZTJUZNOSA-N 497.411 4.294 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1C 408561478 SWUQUNFJGVGSNS-MRXNPFEDSA-N 470.513 4.452 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)cc2)CC1=O 408670568 SPVNBWOMVCPXDY-BGACZQCLSA-N 474.557 4.188 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c1 409027765 DWKJYEMXPPDMHC-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB Cc1ccccc1/C=[N+]1\NC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 409060321 PUAMUUVCVRRRSG-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(Cl)cc4)CC3=O)cc2)c1 409162812 IEGCFOUPVQIBPJ-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB CCCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1 409168415 MFYXTNAVDHBVKQ-HNNXBMFYSA-N 464.440 4.029 0 40 JIAB Cc1cnn(CCCOc2ccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)cc2)c1 585272021 DWLPGMJDAHRUDP-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)Nc3cccc(C(C)=O)c3)[C@@H]21 604419696 UGUGDBXGPDLVDC-AREMUKBSSA-N 499.523 4.050 0 40 JIAB C[C@@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)CC[C@H]2Cc3ccccc3NC2=O)c1 614669154 IPPQPPXBOBXOED-MJGOQNOKSA-N 466.557 4.168 0 40 JIAB CCn1cc(Cl)c(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](C)NC3=O)CC2)n1 643562301 IFJPXXGWROMDFM-SFHVURJKSA-N 473.017 4.089 0 40 JIAB CCCn1ccnc1CN(Cc1nccn1CCC)C[C@H]1CC[C@@H](Oc2ccc(F)cc2)[C@@H]1O 643913324 QWVNUEQKHFHJAU-ROSOWXQZSA-N 469.605 4.259 0 40 JIAB C[C@H](CCC(=O)N1CCCCC1)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1889004261 OTLQHJQHIAVBHM-DAVTUXFASA-N 475.714 4.377 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2OCc2ccccc2)n2nnnc2N1 646467 HWZBNRRJNYXLRX-XMMPIXPASA-N 452.518 4.488 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 891890 ZMTOLTDLBDNPGJ-UHFFFAOYSA-N 490.581 4.404 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)[C@H]1COc2ccccc2O1 931015 JPZQIADQJGAULG-CKUXNOBLSA-N 484.618 4.086 0 40 JIAB COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 972207 PWCRHBMEKDGXIH-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc12 1371640 IMIFNEJHLUNULA-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1cccc2ccccc12 1985245 BDUOQPZWXOOFJM-UHFFFAOYSA-N 464.477 4.432 0 40 JIAB COCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)sc2c1CCCC2 2229723 GCJILHIMASJWBN-UHFFFAOYSA-N 474.966 4.324 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc1 2361277 UYMMTUAYRAUHTL-UHFFFAOYSA-N 460.401 4.450 0 40 JIAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2N)c1 2371248 XYZPUNCOGKKVII-UHFFFAOYSA-N 498.353 4.218 0 40 JIAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(OC(F)(F)F)cc3)C2=O)cc1 2620883 JACFIFYJXNSVGJ-QFIPXVFZSA-N 463.456 4.288 0 40 JIAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 3594500 QATVUYASQVSQJQ-RUZDIDTESA-N 492.373 4.122 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078186 WKZHWQSYUAOGTO-UHFFFAOYSA-N 482.650 4.476 0 40 JIAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C[C@H]2CCCO2)c(C)c1 6195406 VGKNUMLLANXCGJ-LJQANCHMSA-N 465.575 4.252 0 40 JIAB Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)cc2C)cc1 8870385 QGPRZFXDJQNOTB-UHFFFAOYSA-N 487.537 4.348 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995226 WMSNYXVXBXSEQX-UHFFFAOYSA-N 458.562 4.021 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2C)c1 9064526 JKUZQPPXMWDAOJ-UHFFFAOYSA-N 466.592 4.249 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)c2)cc1 9130261 MBPUAVOKSSSRRM-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OCC)cc2)cc1 9197718 WDYNIIABHBNGLS-RTWAWAEBSA-N 453.568 4.036 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)CCn1cnc2scc(-c3ccc(C)cc3)c2c1=O)N(C)C 9218158 FPGHVZUPWZYMNG-JOCHJYFZSA-N 490.629 4.251 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(Cl)c2)cc1Br 9237811 YPSWRMRUJLRLAH-DLBZAZTESA-N 494.802 4.409 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1 9262403 QJVSQHWVXBXZPI-RPWUZVMVSA-N 455.514 4.360 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1F 9328895 ABWNENNNKBZXAD-LSDHHAIUSA-N 471.558 4.056 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)cc1OC 9365093 CWSBWTQWLVZYOB-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccccc1Br 9493460 GUVPMRQIPXUZCI-UHFFFAOYSA-N 496.608 4.270 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2s1 9507448 UWKZIJLYXLEZCS-UHFFFAOYSA-N 483.571 4.164 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)s1 9549598 ZVJMFYPTBPHSPR-CJAUYULYSA-N 453.608 4.129 0 40 JIAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c1 9572177 RJZOWVODCGCCMU-UHFFFAOYSA-N 452.536 4.303 0 40 JIAB COc1ccccc1C(=O)Nc1nc(-c2nnn(-c3cc(Cl)ccc3OC)c2C)ns1 9638946 KPWHJCZUSMSUQO-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 9742367 JXWIITKDLRWBPZ-SFHVURJKSA-N 459.973 4.034 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)c(C)n1CCc1ccc(Cl)cc1 9866203 XBCHDRDDBRRQEK-QHCPKHFHSA-N 463.965 4.347 0 40 JIAB CCN(CC)C[C@@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3 9943219 KFRNVVMCGVTUOJ-CQSZACIVSA-N 494.455 4.182 0 40 JIAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 10089788 LIKLMVGWFKOKAA-FQEVSTJZSA-N 490.610 4.214 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 10186620 LQXNCGNBMAUFOV-UHFFFAOYSA-N 459.333 4.305 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cc(Cl)cc(Cl)c2)cc1 10277659 NHKKOCJRGXKJCB-UHFFFAOYSA-N 498.476 4.489 0 40 JIAB CCCN(Cc1ccc(C)cc1)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 11227724 QGLRHEYMQUNUID-UHFFFAOYSA-N 460.504 4.107 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12552800 BGRMLHXYBAQBIW-QHCPKHFHSA-N 469.651 4.311 0 40 JIAB C[C@@H](Sc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 12629834 CBFBYKOXQYOAGN-UZLBHIALSA-N 490.050 4.319 0 40 JIAB Cc1ccc(C2=NN(C(=O)COC(=O)c3ccc(Br)o3)[C@H](c3ccco3)C2)cc1 12694421 QJBQZGRQWDLGQK-INIZCTEOSA-N 457.280 4.478 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)Cc3ccco3)CC2)cc1 12756860 WJLARQJAVWIUHI-UHFFFAOYSA-N 452.576 4.218 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 12764894 IZSBTHIRTCSMQH-PZJWPPBQSA-N 483.659 4.282 0 40 JIAB CCOC(=O)c1ccsc1NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 12797197 FWVINMIGMCADJL-UHFFFAOYSA-N 457.508 4.141 0 40 JIAB COc1ccccc1[C@@H]1CN2C(=O)CN(CCCOC(C)C)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12875045 AECNFRQRGCYHSB-KMRXNPHXSA-N 475.589 4.023 0 40 JIAB biogenic CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 12890495 DIWXYJKVRVUGQJ-UHFFFAOYSA-N 478.570 4.219 0 40 JIAB Cc1ccc([C@H](OC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C(F)(F)F)cc1 12993678 BJWXLRJFBBAGLE-IBGZPJMESA-N 466.481 4.003 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 13041035 QCEPRWFWHPJILK-VMPITWQZSA-N 455.429 4.408 0 40 JIAB CN(C)[C@@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1Cl 13072918 MFBMNTNNAGQKQJ-IBGZPJMESA-N 472.058 4.380 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 13099870 RNNNTUQYRAGSCD-XMMPIXPASA-N 493.976 4.220 0 40 JIAB CC(C)c1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 13100343 PYYNSVPYWXYGKA-UHFFFAOYSA-N 481.622 4.102 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 13141251 ZABYNGVECGHAFK-UHFFFAOYSA-N 457.865 4.382 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 13494477 OQJHVQBSYUQFSR-QFIPXVFZSA-N 488.592 4.460 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CNC(=O)c1ccco1 13506875 WQINYEIGUJEAGV-AREMUKBSSA-N 491.563 4.286 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3)n2C)sc2c1CCCC2 14087578 BEBGFTFKIVIGAS-UHFFFAOYSA-N 486.619 4.242 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 14233473 NBSXIGLBELDOPO-IBGZPJMESA-N 468.575 4.085 0 40 JIAB O=C(c1cccnc1SC(F)F)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 14500074 WJFOFEYWMRZYKI-UHFFFAOYSA-N 465.913 4.058 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C[C@H](C)O1 14862026 QBJZBSLZJIVQMQ-ROUUACIJSA-N 490.585 4.280 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1 14924871 MDWRVFLDYWYDJI-QGZVFWFLSA-N 483.556 4.162 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(F)cc1 20010897 TXFKGFNFQCIIDG-UHFFFAOYSA-N 483.403 4.228 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)O[C@H](C)C(=O)NCCc1ccccc1 21604346 CUQBAOOZQXOOLD-MRXNPFEDSA-N 460.361 4.451 0 40 JIAB CC[C@@H](C)N(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256744 METPWZQZFSQGBX-CQSZACIVSA-N 495.985 4.405 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)CC2)cc1 22287111 NOOBMHIHHLHPQZ-UHFFFAOYSA-N 456.518 4.052 0 40 JIAB Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c(=O)n(-c2ccccc2)n1C 22527623 BKJVOJZKYVQOPE-UHFFFAOYSA-N 496.976 4.191 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1Br 22755961 ULCMPOWNARGVDW-JTQLQIEISA-N 496.452 4.260 0 40 JIAB O=C(c1ccc(Br)s1)N(CCN1CCOCC1)c1nc2c(F)cccc2s1 22998295 QUYRMEKTSCRDFP-UHFFFAOYSA-N 470.389 4.238 0 40 JIAB O=C(c1cc2sccc2n1Cc1ccc(F)cc1)N(CCN1CCOCC1)Cc1cccnc1 26416890 YBXBGJAOMWXZHN-UHFFFAOYSA-N 478.593 4.260 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1nc2ccccc2[nH]1 26755807 OWFCPRKNWFADHY-LJQANCHMSA-N 497.646 4.268 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 27749786 ZHCQVLVRZGUEJE-JQVVWYNYSA-N 462.399 4.498 0 40 JIAB O=C(NC[C@@H]1CCCO1)/C(=C\c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1 27987083 LFVBEESYUQKFPM-AUXZNKLVSA-N 493.567 4.000 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccncc1 28247881 GZGIGCQBDMKCAW-UHFFFAOYSA-N 474.546 4.027 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc([C@@H]3C[C@H]3C)o2)c1 29885542 NKTHGDGMFIBTNH-OXQOHEQNSA-N 454.548 4.485 0 40 JIAB O=S(=O)(Oc1ccccc1-c1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 32755051 RKVLKUJGYUEFKV-UHFFFAOYSA-N 457.573 4.296 0 40 JIAB COCCCn1c(S)nc2cc(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)ccc2c1=O 39995480 RCWIVVBYMCJFDP-LJQANCHMSA-N 480.615 4.309 0 40 JIAB CCc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4cccc(OC)c4OC)no3)n2)cc1 40454494 HIRICNFSBCPLOJ-UHFFFAOYSA-N 450.520 4.359 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)n1Cc1ccccc1 48986486 HXNQPPTWIBMXLQ-UHFFFAOYSA-N 495.358 4.134 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 59475282 RGCBRGCSYLCDSC-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1c(O)nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n(-c2ccc(F)cc2)c1=O 59512983 JABUQBDTNGZHBJ-UHFFFAOYSA-N 475.545 4.384 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O 67217831 IQZOPKSDAZEEAY-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(C4CC4)no3)c3ccccc32)cc1Cl 67317925 OUNKBBVJYGWKHA-UHFFFAOYSA-N 450.882 4.230 0 40 JIAB COc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)cc1 71853440 IEDCIMPFOCYSEZ-UHFFFAOYSA-N 495.023 4.458 0 40 JIAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCCc4cccnc4)cc32)n1 96156496 OOTADKOOPWFZLX-DEOSSOPVSA-N 480.572 4.019 0 40 JIAB Cc1ccccc1NC(=O)c1cnn2c1NC(C(=O)O)=C[C@H]2c1cccc(Br)c1 101100851 JHYYWTBHVVDGRC-SFHVURJKSA-N 453.296 4.190 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 101466871 QCCQVUYTWNJBOS-BMHXQBNDSA-N 487.314 4.180 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](C[C@H]4c4ccccc4)[C@H]3C2=O)cc(C)c1Br 102099277 IOFCYRHNODJGOY-AMUINCDKSA-N 481.390 4.429 0 40 JIAB O=C(O)CCC(=O)O[C@@H]1C=C[C@@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 103568256 WTPNDFVLBUPONQ-BVHXDHCUSA-N 454.948 4.411 0 40 JIAB in-vitro CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC 107633411 LJJSDMITXZEYGJ-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)COc1cccc2c1CCCC2 222607094 JQNFCKWEBOTTJL-UHFFFAOYSA-N 456.340 4.415 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223021020 CIINERPCVKXFCZ-PMACEKPBSA-N 457.397 4.254 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1 223030773 FUMPVLYKBCEROC-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1F 223496679 MHICYEKPCUNKAW-QHCPKHFHSA-N 452.501 4.120 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223736908 SDXXQMDBNXTVPI-XMMPIXPASA-N 477.605 4.095 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3ccccc3Cl)cc2)S(C)(=O)=O)cc1 223826411 DRNZGIZKFXJPOZ-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223873796 RFHATOAWXSCWLL-OAHLLOKOSA-N 465.377 4.251 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1CN(C)S(=O)(=O)c1ccccc1 224813940 IAEOOIVOUNBWQN-UHFFFAOYSA-N 484.574 4.176 0 40 JIAB C[C@H](CNC(=O)c1ccc(CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1)c1ccccc1 224814034 VIEOBZXTBFZEMI-QGZVFWFLSA-N 458.530 4.465 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)c1 224828748 QLWJKFCPJDFDFG-DNQXCXABSA-N 457.559 4.462 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224968920 AWWIXOOHWKYLPQ-HNNXBMFYSA-N 483.392 4.333 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225203968 IRPPVUZPDLEFIH-ROUUACIJSA-N 458.986 4.376 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 225444798 VSYALGVUQDTKPT-MSOLQXFVSA-N 461.400 4.202 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226002823 AQDFGNAHCHYPIP-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CN(CC(=O)N1CCC[C@]2(C[C@@H](Oc3ccc(F)c(Cl)c3)CO2)C1)Cc1ccc(F)cc1 257233771 GQRCFRVHFDKBDB-YKSBVNFPSA-N 464.940 4.279 0 40 JIAB COc1ccccc1[C@H]1CN(C(=O)c2ccc(C)c(NCc3ccncc3)c2)CCN1C(C)=O 257272512 NCRHGFPVWUAIEI-RUZDIDTESA-N 458.562 4.056 0 40 JIAB C[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 260928655 KBGYNUAFNKLHQA-CABCVRRESA-N 454.514 4.226 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)cc3F)C2)cc1Cl 408635860 KPEHGFATWGBBNZ-CYBMUJFWSA-N 458.914 4.056 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)cc1Br 408673030 XZOQIPCGPCNJFW-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)cc1Cl 408678752 VBESOSVCIHDYJI-UHFFFAOYSA-N 452.960 4.221 0 40 JIAB COc1cc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)c(OC)cc1Cl 408679559 NVIBUHSOJDNJKP-UHFFFAOYSA-N 461.367 4.196 0 40 JIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)c1 408725015 IEVPVXBPYIWVPY-LICLKQGHSA-N 496.326 4.414 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)C(C)C)c1 409054094 MMNDHJKYBCFTSH-GCJKJVERSA-N 465.623 4.220 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 409119455 PRQWYLLJDJOSFL-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OCC 409205640 DKVYRLOMXBVUBQ-XKZIYDEJSA-N 498.557 4.320 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)CSc1ncn(-c2ccccc2)n1 409218356 UNFBWLHKBYRYDE-UHFFFAOYSA-N 464.332 4.220 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 409346552 OUOSZHLHTPUEOM-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 409348860 PQYGCXZGRPBNET-UHFFFAOYSA-N 463.485 4.054 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)cc1 522371255 GQAXGFQQDAFAEA-LJAQVGFWSA-N 496.567 4.147 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(Cc3cccc(OCCN4CCOCC4)c3)C2)cc(C)c1Cl 585281651 NXQZFZLIGVKLCJ-HHHXNRCGSA-N 489.056 4.074 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3ccccn3)ccc21 643577907 IXMQKSWRQFBKND-UHFFFAOYSA-N 492.664 4.352 0 40 JIAB COCCN1CCCCCCN(C(C)=O)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582873 DHNVFJPQFOUSGZ-DEOSSOPVSA-N 452.595 4.188 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 884243 CJEFKPSLNTYCPQ-JOCHJYFZSA-N 465.619 4.209 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)NC1CCCCC1)OCCO3 891098 BWDKWUIWFDBSFZ-UHFFFAOYSA-N 453.564 4.102 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 914685 XOXABBCGJIPXSS-UHFFFAOYSA-N 494.569 4.306 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)c1 937832 WDRXNUVAQYWYEQ-JXMROGBWSA-N 455.561 4.224 0 40 JIAB CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1103985 FTYQBVNZSXGUOH-UHFFFAOYSA-N 482.602 4.138 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NC2CCN(c3nc(-c4ccc(F)cc4)cs3)CC2)cc1 1238225 DIHUIKROOSSYJN-UHFFFAOYSA-N 459.568 4.099 0 40 JIAB COc1cc(-c2noc([C@H]3CCCN(C(=O)c4c(F)cccc4F)C3)n2)cc(OC)c1OC 1364021 MOJSAAYCZVBHOR-ZDUSSCGKSA-N 459.449 4.060 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374573 OTLJCKIWLXPDSU-AREMUKBSSA-N 498.587 4.361 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1NC(=O)OCc1ccccc1 1592459 LAXIQTOHMWJUIZ-XMMPIXPASA-N 471.513 4.431 0 40 JIAB Cc1ccc(-c2csc(=S)n2CC(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)cc1 2617890 NCIVDSVJUXVTJZ-UHFFFAOYSA-N 456.545 4.208 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1 3311876 GRXGAAXFJYMZAA-IBGZPJMESA-N 496.032 4.442 0 40 JIAB O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1SCC(=O)N1CCc2ccccc21 3314401 UGOHQTYNHBMAQW-UHFFFAOYSA-N 472.566 4.114 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1 3334702 YMWJMCQZXOEOCD-UHFFFAOYSA-N 465.915 4.155 0 40 JIAB Cc1ccc([C@H](NC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc3c(c2)OCCO3)cc1 3614855 VYFRVIWNVCKULY-OKZAPEIBSA-N 472.497 4.004 0 40 JIAB O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(N2CCC(O)CC2)cc1 5011097 LVQCCACZDHAPJM-UHFFFAOYSA-N 457.014 4.248 0 40 JIAB COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C 5543935 SNSSSENJBPCLPM-OXILWVMOSA-N 486.605 4.496 0 40 JIAB biogenic O=C(CSc1nnc(CNc2ccc(F)cc2)n1Cc1ccccc1)NCc1ccccc1 8446331 VXKFNBKMRBCZJY-UHFFFAOYSA-N 461.566 4.486 0 40 JIAB CCc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)cc1 8903353 RHCILBIVQNYPRC-UHFFFAOYSA-N 473.573 4.481 0 40 JIAB COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC 9124412 SRSUIBCVHBDNEH-DEOSSOPVSA-N 451.523 4.160 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 9218080 AVRKSOYKHXITKM-IBGZPJMESA-N 470.982 4.405 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9236816 MQDALSMPXAMEMA-QZTJIDSGSA-N 474.384 4.064 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 9349470 IQANBQZPCZJZSR-HOTGVXAUSA-N 478.998 4.111 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1 9356161 VTWCDQSOKORKJM-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB CCn1c(SCc2nnc(-c3ccco3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9608323 XDKLJHDYQBKOFS-UHFFFAOYSA-N 473.580 4.166 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)CN3C(=O)COc4ccccc43)sc2c1 9633582 SMPFWHHSENOOAI-UHFFFAOYSA-N 459.527 4.264 0 40 JIAB COc1ccc(OC)c(-n2nnc(-c3nsc(NC(=O)c4cccc(Cl)c4)n3)c2C)c1 9638272 VMZUOQJIEDBKOU-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1coc(-c2cccs2)n1 9730374 WLZNMUCVCKDTOE-DEOSSOPVSA-N 465.531 4.081 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1 9767995 WWQBXFZJJUXHOE-JOCHJYFZSA-N 498.674 4.007 0 40 JIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(c2ccccc2)CC1 9847496 RMUMEKSZZXVEAO-QGZVFWFLSA-N 453.637 4.095 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2ccc(OCc3ccccc3)cc2)CC1 9892508 NNLXNDPBKRFCNM-UHFFFAOYSA-N 473.573 4.342 0 40 JIAB COc1ccccc1N(CC(=O)NCCCc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 10110480 QJGOCVHHUUSFOA-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB COc1cc(-c2ccc(SCC(=O)N3CCCc4ccccc43)nn2)cc(OC)c1OC 10220847 ZZQXMGKDTUHXJE-UHFFFAOYSA-N 451.548 4.241 0 40 JIAB Cc1ccccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccc(Cl)cc1 10540826 IKRCAWSZOTYDRP-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB O=C(CCCSc1ccc(NC(=O)c2ccccc2)nn1)NCCc1c[nH]c2ccccc12 11795186 COZCWGCAUMEQPS-UHFFFAOYSA-N 459.575 4.441 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2 11913923 RKOFWYOUTZQIBD-UHFFFAOYSA-N 457.939 4.255 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc(Br)c(Br)s2)c1C 12549216 DAZCVLAYZLOURP-QMMMGPOBSA-N 493.173 4.433 0 40 JIAB COc1ccc(CN2C(=S)N(CCc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 12629377 ZRIIJZLUFMLAMI-XMMPIXPASA-N 473.598 4.264 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)CCN4C(C)=O)cc2)cc1 12631384 ISWFARBTGRUYFG-UHFFFAOYSA-N 479.558 4.047 0 40 JIAB O=C(COc1ccccc1C(=O)NCc1ccccc1)Nc1ccc(I)cc1 12735419 NHASFAWJXMOJEF-UHFFFAOYSA-N 486.309 4.239 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1 12857728 KFXTVYGXHYETHD-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCc1ncc(-c2ccccc2)o1 12900522 APQSGNIPOIERKV-UHFFFAOYSA-N 456.340 4.442 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)[C@H]1c1ccc(OC)cc1 12991050 YKEBBJKIFJEVIE-XMSQKQJNSA-N 478.998 4.081 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)nc2c1 13014099 LFTQWJVJMFSBQC-UHFFFAOYSA-N 459.571 4.421 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC(C)C)c2ccc(F)cc2)c1 13503712 GBJFELZOENXBQX-RUZDIDTESA-N 480.540 4.136 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507815 QKBHVZLTCZABDW-DEOSSOPVSA-N 479.602 4.290 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 13608276 QGRNCVSSXZMLCF-LPHOPBHVSA-N 462.403 4.341 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681082 KPUPNTXBNIGAND-NRFANRHFSA-N 460.914 4.215 0 40 JIAB CC(C)OC(=O)c1ccc(C[C@H]2[C@@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 13692819 YLRJNFJXZCEWCZ-ZCYQVOJMSA-N 465.571 4.101 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1 14086042 YORHLOYEEJKDBJ-HOCLYGCPSA-N 458.477 4.123 0 40 JIAB CCOCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 14135540 PGKVYWAPIIRXPC-UHFFFAOYSA-N 493.840 4.381 0 40 JIAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14276979 RACAKUZJYGMGDX-UHFFFAOYSA-N 493.032 4.358 0 40 JIAB COc1cc(C[C@@]2(CCC(=O)NCCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)ccc1F 14878571 VOPZMWQMADFYQJ-HSZRJFAPSA-N 466.475 4.184 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2N)cc1 16755811 YQANYPLYXCMYDY-UHFFFAOYSA-N 460.401 4.450 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(Cl)c4)ccc32)cc1 16954495 FSPHCYLPVWBPQQ-UHFFFAOYSA-N 493.006 4.291 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1OC 16960028 BQSLONDGEVSXLI-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(Br)cc2F)cc1 17050650 WZNMZUOLFGQWQK-INIZCTEOSA-N 469.376 4.469 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(=O)(=O)c2ccccc2)cc1 17320636 VDLORFNANNPLPB-UHFFFAOYSA-N 466.559 4.050 0 40 JIAB Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCCCN3CCOCC3)c(=O)[nH]c2cc1Cl 19823312 CDQYNSOBZHGQOC-UHFFFAOYSA-N 499.080 4.089 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2)cc1Cl 20006007 VPWQCJRUHGOAMQ-HTAPYJJXSA-N 472.994 4.116 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 20013811 IECIIIHTKPMADQ-FQEVSTJZSA-N 482.602 4.081 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@@H]12 20467053 CIVOVVGLKSDKEU-NFIYDPBHSA-N 469.651 4.017 0 40 JIAB biogenic,in-vitro Cc1noc(C)c1CN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 20745928 AHRMLXUXSDNUKF-AREMUKBSSA-N 474.561 4.295 0 40 JIAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccccc1 21869847 DKFWQPMXFLCQFB-JOCHJYFZSA-N 457.983 4.174 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 22233235 LJTNKTVFGGLTAH-UHFFFAOYSA-N 485.005 4.270 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCN(Cc1ccccc1)C2 23153730 GHIZEDZILGPIBH-UHFFFAOYSA-N 466.559 4.363 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(C(F)(F)F)cc4)no3)CC2)cc1 23438825 MXYBBMJXJLKKOF-UHFFFAOYSA-N 467.469 4.332 0 40 JIAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccc(OC)cc3)n2C2CCCCC2)CC1 23564030 ZDMJWXCRPFFNJQ-GOSISDBHSA-N 457.644 4.104 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1cc(=O)n3c(C)csc3n1)CC2 23882981 HPCCAPGDNVGJQX-QFIPXVFZSA-N 453.589 4.291 0 40 JIAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(Cc2ccc3c(c2)CCO3)CC1 24300380 QQGKJBFSXYNAOT-UHFFFAOYSA-N 450.542 4.190 0 40 JIAB COc1ccc(CNC(=O)CN(CCC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 25391132 WZVXCYMBQGCYLM-UHFFFAOYSA-N 472.529 4.067 0 40 JIAB COc1ccc(-c2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)sc2C)cc1 28240866 NHQCKHPGDXMIBV-MRXNPFEDSA-N 467.547 4.136 0 40 JIAB O=C(CCCNC(=O)NC1CCCCC1)NCc1ccccc1CN1CCN(c2ccccc2)CC1 29365248 TWRZITAOBSRTFW-UHFFFAOYSA-N 491.680 4.037 0 40 JIAB O=C(Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 29614229 XBNOTFOWMFCSMY-UHFFFAOYSA-N 486.551 4.499 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccccc1Cl 30757386 FTANXABSRMQSQN-UHFFFAOYSA-N 455.001 4.005 0 40 JIAB CCCc1nnc(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)n1CC(=O)O 32741809 ZVVTYKVOSOMOLX-SFHVURJKSA-N 468.604 4.288 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NCc1ccc(-c2ccc(O)cc2)cc1 32908426 YOHIKJVKFZFULA-XMMPIXPASA-N 484.643 4.084 0 40 JIAB COc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)c(OC)c1 33278103 PXQHYQHVFTVDHF-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC[C@H](C(=O)Nc4ccccc4)C3)[C@H](c3ccco3)C2)cc1 34890395 NKSXJLAMASCYPH-OFVILXPXSA-N 486.572 4.317 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)cc1 35306634 HBHBGMIRDMWIST-UHFFFAOYSA-N 457.640 4.187 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 44845618 XZKHNIIHHYSBCG-UHFFFAOYSA-N 478.058 4.362 0 40 JIAB COc1ccc(C[C@H](NCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c2ccc(OC)cc2)cc1 49590299 ZTJOXRSRAPPHLJ-QFIPXVFZSA-N 475.545 4.031 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67319803 IBQWJUPQGLIQSY-MRXNPFEDSA-N 450.539 4.439 0 40 JIAB Cc1cccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3cc(C)ccc3C)C2=O)c1 96288451 HFPBIXUYKKLEKZ-XMMPIXPASA-N 489.645 4.493 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102529825 UGFHVYFTQTZOJQ-ISGSKPSGSA-N 470.525 4.063 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)ccc2Cl)C1 110532367 OWNNESSXCAEDIE-ZIAGYGMSSA-N 485.936 4.467 0 40 JIAB Cc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1F 214641078 PSBNSVNBWNDTII-OEAKJJBVSA-N 493.560 4.032 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 222689059 GHVJWVNDRPDXGA-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1c(C)[nH]c(C)c1I 222951460 ASONNZTZNQWTOH-IAGOWNOFSA-N 454.381 4.404 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)cc1 223246341 FPKSQBXVKYSUDC-AMCKHAKVSA-N 476.529 4.486 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCCN1CCOCC1 223852846 JGQLZQLGFRPCSW-IZZNHLLZSA-N 491.661 4.105 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 225357289 CZBIYHDVXAFJNZ-QGZVFWFLSA-N 459.395 4.344 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCc4ccccc4C3)n2)cc1 225942957 HLJGLSYYQOWDMN-UHFFFAOYSA-N 458.635 4.435 0 40 JIAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1 226013210 AHVRVTIROHREBN-UHFFFAOYSA-N 495.634 4.014 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3csc(C)n3)c2)C1 226050136 KVSPQTPEBCLRTF-QGZVFWFLSA-N 489.594 4.306 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c(-n2nccn2)c1 253476142 DMIULSPJMJLYQX-MRXNPFEDSA-N 450.930 4.111 0 40 JIAB CC(=O)N(c1ccccc1)[C@H]1COC2(CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)C1 257334773 YHIPBKGHEKXVKW-HSZRJFAPSA-N 472.545 4.086 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408545595 WLYSDNVCWWJSQM-VWLOTQADSA-N 463.559 4.444 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1OC 408552259 KUOGNTPAUXOPGW-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1 408557976 PIHKDCWAZNRLSS-INIZCTEOSA-N 471.406 4.109 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408591420 MDQPTMYRTNTYPS-UHFFFAOYSA-N 487.965 4.425 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3C)CC2=O)cc1 408615272 OGBBASHSBVVZHD-QFIPXVFZSA-N 455.558 4.479 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2Cl)c1C 408617016 DSUNLKJIGNTTEK-UHFFFAOYSA-N 498.992 4.200 0 40 JIAB CCc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 408620899 MUALYPGVGGHTKC-UHFFFAOYSA-N 466.603 4.438 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)CCc1ccccc1)S(=O)(=O)c1ccccc1 408630616 VUUXPMZACDFJKV-NRFANRHFSA-N 466.603 4.336 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408665573 FYEKKXHIKBIBSB-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB Cc1cccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1C 408669689 YEYUUWCKDIMTAO-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB COC(=O)COc1c(Br)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 408820106 TZSRTNNVNNBQPJ-YBEGLDIGSA-N 478.320 4.250 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409144400 ORQWIKCLCQEVAY-QGZVFWFLSA-N 451.596 4.469 0 40 JIAB Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c(C)n1-c1cccnc1 409234450 WTDDICGXOKGFAL-KEBDBYFISA-N 450.495 4.303 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 409376229 WDGHPBYVKMWDPY-VCHYOVAHSA-N 492.912 4.096 0 40 JIAB O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 515748920 BNPFEWCBOWNJFQ-QGZVFWFLSA-N 491.477 4.478 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CCCCN(C)C(=O)c2cc(Cl)ccc2OCCC1 643557979 CXDVGRCWPYKHHV-UHFFFAOYSA-N 461.006 4.214 0 40 JIAB CN(CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C)C(=O)c1ccc(F)cc1 643559469 JGXAYEQESQWHOV-DEOSSOPVSA-N 497.611 4.230 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCC(=O)O)CCc3ccccc3)CC[C@@H]2O)c1 2037854331 QUOWFYGNNDZSDW-RZFJZAQRSA-N 482.621 4.351 0 40 JIAB COc1ccc2c(c1)OCCN(Cc1ncccc1C)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985380 IALBACXTMNOZBS-JWQCQUIFSA-N 467.610 4.083 0 40 JIAB COc1cccc(C(=O)N(Cc2ccccc2OC)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 1378122 BXHPGDDSBFRYEI-UHFFFAOYSA-N 486.524 4.159 0 40 JIAB COc1ccc(OC)c(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c1 2360824 VTDPPEUUOFKZLA-UHFFFAOYSA-N 471.492 4.242 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3cccs3)c3nc4ccccc4nc32)cc1OC 2382543 PZSCIFCLMAWUBZ-UHFFFAOYSA-N 459.531 4.165 0 40 JIAB O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)Nc1ccc(N2CCOCC2)cc1 2619657 UHISJSKAUXYDNY-UHFFFAOYSA-N 464.522 4.352 0 40 JIAB Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 3431016 CUZMNZABFVAIOK-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N4CCOCC4)c4ccccc4n3)ccc2c1 3448428 CJBKXNOCBBETSG-UHFFFAOYSA-N 456.498 4.079 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 3510624 HTGVANFBNONMEP-QGZVFWFLSA-N 454.482 4.492 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(C)c(F)c3)c2)cc1 4647772 DINPKQBUBZTIAE-QGZVFWFLSA-N 498.532 4.322 0 40 JIAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(CC(C)C)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789552 SVZSZACYYQDDAL-MMTVBGGISA-N 475.589 4.263 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 8839842 ARBWHKBGBNEZPJ-HSZRJFAPSA-N 476.558 4.030 0 40 JIAB Cn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1=O 8844328 RBNHZGKEKAZOEL-UHFFFAOYSA-N 466.541 4.203 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC 8846101 HRJQGHKHKFYFGY-HSZRJFAPSA-N 472.497 4.268 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 8849291 VLGBFRSJAWEMEQ-OAQYLSRUSA-N 499.036 4.425 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)Nc1nccs1 9263475 HFEJVAGTOQYKLG-NSHDSACASA-N 484.529 4.074 0 40 JIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)[C@@H]1C 9403251 UAGGFXQQPJQDAZ-MBOZVWFJSA-N 461.591 4.066 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(C)c(C)c2cc1Cl 9459747 TYBZOAZCXDCTRB-SFHVURJKSA-N 463.939 4.034 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)n1C1CC1 9466205 MXBOIPXLKSZLRB-UHFFFAOYSA-N 452.532 4.280 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1 9540977 UNOJMEYDIKVASG-UHFFFAOYSA-N 478.340 4.226 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)cc1 9602970 MPTHXPIWGLIAMW-UHFFFAOYSA-N 453.589 4.183 0 40 JIAB COC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 9666585 DEYDLBRLASMZJC-RTBURBONSA-N 452.576 4.158 0 40 JIAB O=C(CSCc1cccc(Cl)c1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9672009 TZIOUHSFERIECY-UHFFFAOYSA-N 482.023 4.174 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)nnc2-c2ccccc2)cc1 9767999 WWQBXFZJJUXHOE-QFIPXVFZSA-N 498.674 4.007 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c1C 10058294 BBVNNPAFPWIASQ-UHFFFAOYSA-N 495.605 4.187 0 40 JIAB CCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21 10059106 JJPJKPWUMDQDCP-GOSISDBHSA-N 453.130 4.039 0 40 JIAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3cccc(Cl)c3)nnn2c2ccsc12 10272518 NKGNPPLSPXVGMJ-UHFFFAOYSA-N 485.978 4.446 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 10372248 NMYAYLQMMVBDDH-JTQLQIEISA-N 451.759 4.449 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@@H](C)C(=O)N[C@@H](C)CCc3ccccc3)nc2c1 10438106 COFVWTXMWCFISA-OALUTQOASA-N 495.645 4.457 0 40 JIAB O=C(CNC(=O)c1cccc(OC(F)F)c1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908639 WQKKEBZENQAJLE-UHFFFAOYSA-N 494.473 4.326 0 40 JIAB CCOc1cc(C(=O)NCCc2cc3ccc(C)c(C)c3[nH]c2=O)cc(OCC)c1OCC 11726477 DFIBUDWUPMZJJF-UHFFFAOYSA-N 452.551 4.314 0 40 JIAB COc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1OC 11758709 HRVVQCNTRYQMBN-UHFFFAOYSA-N 472.510 4.367 0 40 JIAB CCN(Cc1cccs1)C(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1 12135375 CYUZRSKSSAIJMO-UHFFFAOYSA-N 455.653 4.456 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)c1 12269075 WEJZUSFYERMDIT-DEOSSOPVSA-N 482.627 4.257 0 40 JIAB CCN(Cn1nc(-c2ccc(Cl)cc2)n(-c2ccc(C)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12555488 NEZUUJPYJOVKMG-FQEVSTJZSA-N 477.055 4.499 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 12569927 SUZYMNZBFGVFCO-UHFFFAOYSA-N 452.414 4.478 0 40 JIAB COc1ccc(-n2c(SCC(=O)N(C)Cc3cccc(OC)c3)nnc2-c2ccncc2)cc1 12638434 RDKSXGFCEVLIDM-UHFFFAOYSA-N 475.574 4.097 0 40 JIAB COCCN(Cc1ccccc1)C[C@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1 12642290 RFIRGGAMRUWBHS-VWLOTQADSA-N 465.590 4.319 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2sc(C)c(C)c2c1=O 12795516 LXHBXRHSWPDIQH-QAPCUYQASA-N 473.664 4.339 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(S)nnc1-c1ccc(C)cc1 12805959 KNTKFSBXKAUCHW-UHFFFAOYSA-N 477.512 4.048 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1C 12823395 PZKMGOXHFJPDML-UHFFFAOYSA-N 467.497 4.052 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 13023448 LVGNGKPXHSMREF-DEOSSOPVSA-N 498.601 4.160 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)O[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)ccc12 13068375 KGNMUPJJQGWMHI-LBPRGKRZSA-N 450.274 4.357 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1F 13506777 DOJBBEJGHXRAQH-HSZRJFAPSA-N 483.565 4.352 0 40 JIAB CCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)c1C 13525518 HWBCZSLZYUILKP-HDICACEKSA-N 474.623 4.221 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1 13578769 UYKQYNBHNDYMFD-HBGVWJBISA-N 450.560 4.362 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cc1I 13675072 AUAGGEBFKRDENF-UHFFFAOYSA-N 473.332 4.422 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13679037 KMRMKTBNZVJTCL-UHFFFAOYSA-N 495.110 4.364 0 40 JIAB CC[C@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5nccs5)nnc4c23)CO1 13752107 PIOCTBYFHWAWOZ-LJQANCHMSA-N 492.677 4.490 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC 13788161 XSOBAYSSCKROTF-KQWNVCNZSA-N 493.585 4.259 0 40 JIAB COC(=O)c1c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)sc2c1CCCC2 14017191 IDLPRJJGYXEYPT-AWEZNQCLSA-N 497.038 4.106 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cccc(Oc2ccccc2)c1 14125726 MNKLMDOXENQCKJ-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)n2)c1 14240970 BIPIDMXNANWVGC-FQEVSTJZSA-N 457.527 4.360 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(Cl)cc(Cl)c1OC(F)F 14696981 BUQUWDRFJTUHBD-UHFFFAOYSA-N 469.293 4.106 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2sc3c(c2c1=O)CCCC3 16035752 AAIHCLBHWCVNJA-UHFFFAOYSA-N 473.620 4.031 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc(C(=O)NC2CC2)c1 16259938 NWCBEHCNWJODAM-UHFFFAOYSA-N 470.451 4.222 0 40 JIAB Cn1c(=O)c(C(c2ccc(F)cc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 18199520 CNOJFDYDHZOMHX-UHFFFAOYSA-N 456.473 4.121 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 19822627 WFIWYIMIXYCJKR-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1OC 20018268 HKOOMULQUSTUDJ-GOSISDBHSA-N 482.602 4.135 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1 20043326 OAGRWDIFFHFDDC-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Fc1nc(N2CCOCC2)c(F)c(Oc2ccccc2OCCCCN2CCOCC2)c1Cl 20170934 MFIMKEUAXHJYGT-UHFFFAOYSA-N 483.943 4.133 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 20503165 NQCUIWUKBHKIJP-UHFFFAOYSA-N 458.530 4.069 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)CCn3c(=O)n(C)c4ccccc43)cs2)cc1OC 21733487 GONFGPRNWGXHBV-UHFFFAOYSA-N 467.547 4.004 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(OC)cc(OC)c2)nc1O 21882732 HZXRMPXOXHKYDB-AWEZNQCLSA-N 497.577 4.038 0 40 JIAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3cc(OC)cc(OC)c3)N2C1=O 21936307 AHOVLKSRKYVJJL-VLIAUNLRSA-N 466.563 4.223 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O 22531391 SQKWSZJJGYQCHL-UHFFFAOYSA-N 451.276 4.267 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)C2CCCCC2)cc1OC 22535692 KUEIKROJBMBISS-KRWDZBQOSA-N 478.586 4.044 0 40 JIAB O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)Nc1ccc(Cl)cc1C(F)(F)F 22916344 FGGMZUYBUZTCKI-UHFFFAOYSA-N 453.892 4.050 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1 23698676 YIXBNMSLHBLVPP-DEOSSOPVSA-N 493.629 4.316 0 40 JIAB O=C(c1nccnc1-c1nc2ccccc2s1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23989345 HOCWDSDSKVHYPU-UHFFFAOYSA-N 470.480 4.130 0 40 JIAB CN(C)S(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1 28208000 RFIRZMVQPIIJLA-UHFFFAOYSA-N 472.994 4.198 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 28208789 QFYBWWUDPQZVEI-UHFFFAOYSA-N 477.586 4.358 0 40 JIAB CCOc1cc(C(=O)N2CCc3cc(S(=O)(=O)N4CCCCC4)ccc32)ccc1OC(F)F 30063296 GKNFSYTVBWAIPC-UHFFFAOYSA-N 480.533 4.064 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N(C)Cc1ccc(Cl)cc1 30752309 SONSBZXXVVKKAP-UHFFFAOYSA-N 450.988 4.041 0 40 JIAB NC(=O)N[C@@H](CC(=O)NCCCCOc1ccc(Cl)cc1)c1ccc(Br)cc1 32462365 MDEWXBBLOHEHCO-SFHVURJKSA-N 468.779 4.177 0 40 JIAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3ccc(C(C)(C)C)cc3)c2)CC1 33000143 LZBQIHUNAHGFET-UHFFFAOYSA-N 492.085 4.236 0 40 JIAB COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccc(NC(C)=O)cc4)c3)n2)cc1 33012403 HQFBULLMFAYMJQ-UHFFFAOYSA-N 458.474 4.388 0 40 JIAB CCn1cc(-c2nc(-c3ccc(Cl)cc3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255987 FAEYWBXFOCFIMA-UHFFFAOYSA-N 454.889 4.368 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325631 IGESZCOYONSHLO-GOSISDBHSA-N 474.380 4.233 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3ccccc3I)C(O)=NC2=S)cc1 33475362 YZQMKZBSBXWXQD-RVDMUPIBSA-N 478.311 4.362 0 40 JIAB COc1cccc(N2C(=O)N=C(O)/C(=C\c3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)c1 33828392 LZHXFYWGDYLTTK-DEDYPNTBSA-N 472.453 4.430 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 33937327 CHIRTEZAYLFDMO-AOYPEHQESA-N 486.620 4.250 0 40 JIAB COc1ccc(C(=O)Nc2cc(-c3nc(-c4ccc5c(c4)OCO5)cs3)nn2C)c(OC)c1 35683184 DMPULKTUGUWOQP-UHFFFAOYSA-N 464.503 4.209 0 40 JIAB COc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1OC 38771983 JOUIXXNTCJWKBB-MHZLTWQESA-N 476.598 4.451 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)cc1 40149837 LIAMLZISGAWIIT-INIZCTEOSA-N 466.401 4.007 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccc(C)cc2)cc1 59471895 ASHHLSSAUMWZCZ-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CCN(CC)CCn1ccc2cc(NC(=O)CCc3nc(=O)c4c(C)c(C)sc4[nH]3)ccc21 60270912 ISQUZHWVBPPHMF-UHFFFAOYSA-N 465.623 4.469 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(Cc3cccs3)c(=O)c21 64817550 BBIQZPQDEXEZJV-UHFFFAOYSA-N 474.011 4.415 0 40 JIAB COc1ccc(-c2nc3c4ccccc4n(CC(=O)c4ccc(Br)cc4)c(=O)n3n2)cc1 65534927 WTOQZALSAVYCNN-UHFFFAOYSA-N 489.329 4.365 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CCC4)S1 96117030 NSTARALUXYCZIA-LAUBAEHRSA-N 464.591 4.454 0 40 JIAB COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)[nH]n2)cc1OC 96231252 BFBWYIUIERBFAB-KRWDZBQOSA-N 451.552 4.194 0 40 JIAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4ccccc4OC)CC3)C2=O)cc1 100049640 VXIOXJNWSYPPJO-DEOSSOPVSA-N 465.594 4.108 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3c(C)cccc3C)n2C)C(C)C)cc1 108993370 DOZVXZHNZJVKDE-OAQYLSRUSA-N 481.622 4.298 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)c3ccc(C)c(C)c3)CC2)cc1Cl 222602837 BEHWOSRMEQIWLW-UHFFFAOYSA-N 465.015 4.419 0 40 JIAB COC(=O)c1cn(C(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c2ccccc12 222639826 GDTOQFXAHVNDJZ-UHFFFAOYSA-N 462.527 4.250 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)c1 222931952 WPGXOJLDTLCEMB-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1C(C)C 223385581 KZKBOQWONKZAAQ-QGZVFWFLSA-N 464.653 4.347 0 40 JIAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223527141 XKXFHESYRINGLM-MRXNPFEDSA-N 485.433 4.013 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 224069577 IXTARXULNOSRLA-QGZVFWFLSA-N 461.537 4.271 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224314031 MNNBOCUPXNOBBM-HSZRJFAPSA-N 460.640 4.341 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCc3ccccc3)cc2Cl)cc1 224410496 MFIPVUOBFUQERO-UHFFFAOYSA-N 458.967 4.396 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 224692611 XWNBRRKGLIBROF-MRXNPFEDSA-N 477.374 4.443 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224740500 OPKOWYVANDBGPE-UHFFFAOYSA-N 472.994 4.287 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224764933 LWNBQTMNQHUUHP-INIZCTEOSA-N 474.529 4.431 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1S(=O)(=O)N1CCCCCC1 224824649 VPIXCRMTWAZUDU-UHFFFAOYSA-N 483.678 4.476 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccc(C)cc2)cc1 225011484 JQARNLSWHZBGOE-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc21 225168373 JZCHDIBOTMRMBX-SFHVURJKSA-N 480.011 4.089 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1F 225605793 FPRNDHKDRBKYKC-JWQCQUIFSA-N 486.576 4.408 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2)cc1C 226047534 TUJZWOOCYYFOBT-UHFFFAOYSA-N 485.631 4.475 0 40 JIAB CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242390323 AKSJEHZABHLSAA-LMMKCTJWSA-N 488.856 4.351 0 40 JIAB Cc1cccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)[C@@H](CC(=O)N3CCCCC3)C2)n1 257245166 IOICPZSPXIRCQL-CVDCTZTESA-N 455.986 4.356 0 40 JIAB Cc1c[nH]c(-c2cncc(CC3CCN(C(=O)c4ccc(Cc5ccc(F)cc5)nc4)CC3)n2)n1 257343958 ZVCIGCWLYFXJHZ-UHFFFAOYSA-N 470.552 4.395 0 40 JIAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Br)ccc21 408577628 QABDOGYOBNSUJO-UHFFFAOYSA-N 498.164 4.169 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408640217 ICONQJVWCLNMLJ-ILWGZMRPSA-N 474.557 4.250 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=C(C)C[C@H]3C2=O)cc1 408645178 HQBOWYHGEJCDHG-WQTXXOFMSA-N 480.948 4.319 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]21 408660371 LBLUJTBLGWXICP-KIXAIZAISA-N 499.350 4.491 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1cccs1 408661585 XKFDUUBGTXYNAW-ZIAGYGMSSA-N 463.342 4.246 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 408693894 ATDYNIVVWBKJSW-UHFFFAOYSA-N 473.447 4.432 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 409016831 VXZZZYWEUYINIX-NGZBARDMSA-N 478.526 4.376 0 40 JIAB C[C@H](C(=O)NCCSCc1c(Cl)cccc1Cl)N(c1ccccc1)S(C)(=O)=O 409024185 BALUXFIRVFWMQN-CQSZACIVSA-N 461.436 4.198 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 409151396 GNMBDBUJJIBWHL-DJKKODMXSA-N 474.560 4.109 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)c2cccc(Cl)c2)cc1 409174894 VHZROOGAHDKDSO-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1cc(C2=N/C(=C\c3ccccc3OC(=O)c3ccc(C)cc3)C(=O)O2)ccc1OC(C)=O 409192166 VDSVRFHWMIBEEC-STZFKDTASA-N 471.465 4.493 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(Br)c1O 409272076 LJUMVMLESOOUDJ-GIDUJCDVSA-N 499.289 4.117 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc(OC)c1 409338000 BBQYQZHLGGJZHK-RQZCQDPDSA-N 477.336 4.141 0 40 JIAB NS(=O)(=O)Cc1cccc(CNC(=O)c2cc(F)ccc2-c2cccc(C(F)(F)F)c2)c1 589135118 QWDHCKGAZCFMHI-UHFFFAOYSA-N 466.456 4.230 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(C(F)(F)F)c3)CCO2)C1=O 643557689 ZDPRNQUZGXLDOR-VWLOTQADSA-N 490.522 4.180 0 40 JIAB CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C]2CCCN(C)C2)C1 1560403855 XADRDWYJOSNYTF-UHFFFAOYSA-N 467.586 4.181 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)c(OC)c1 915290 MFQDCLNHJASSED-UHFFFAOYSA-N 475.574 4.331 0 40 JIAB O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 931959 VOBDQVQUWFBOAE-MHZLTWQESA-N 497.530 4.250 0 40 JIAB COC(=O)C1=CN(c2cccc(C(F)(F)F)c2)C=C(C(=O)OC)C1c1ccc(OC)c(OC)c1 1438566 FJMIWLVOQCZXKF-UHFFFAOYSA-N 477.435 4.440 0 40 JIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3c(C)cc(Cl)cc32)cc1 1624358 APMKABRGHZKDQU-PXDATVDWSA-N 451.906 4.472 0 40 JIAB COc1ccc(CCn2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2426294 TUVRMCWYBSJHIH-UHFFFAOYSA-N 476.533 4.390 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCC1 2624594 SODVWFNFICZCKP-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)c(C)n1C[C@H]1CCCO1 3365017 CCWCQWNFWNTXSD-OAQYLSRUSA-N 486.524 4.124 0 40 JIAB CN(CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1 3413366 GOMPENUTUSYVHC-UHFFFAOYSA-N 485.709 4.381 0 40 JIAB COc1cc2cc(CN(CCc3cccc(C)c3)C(=S)NCC(C)C)c(=O)[nH]c2cc1OC 6442651 ATSBSYHFPDGXBW-UHFFFAOYSA-N 467.635 4.429 0 40 JIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl 8450234 NZJDLAQWDCTXQG-ALICBKBLSA-N 464.326 4.073 0 40 JIAB COc1ccc(/C=C/C(=O)Oc2ccc(CCN3C(=O)c4ccccc4C3=O)cc2)cc1OC 8717186 AIVVRCRGXMHCAW-GXDHUFHOSA-N 457.482 4.161 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCc2sccc2[C@H]1c1cccs1 8726323 LPVDAQAIFKXMTM-NRFANRHFSA-N 483.644 4.450 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)NCc1ccccc1 8769749 ORAWMIWDXMWJOX-UHFFFAOYSA-N 452.558 4.257 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 8825310 PJVDFEZZKGHECK-ASXFNGKXSA-N 471.575 4.089 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 8836009 XHKAMHPQZLSUER-UHFFFAOYSA-N 469.520 4.335 0 40 JIAB CC[C@H](N1C(=O)N[C@](NC(=O)c2ccccc2)(C(F)(F)F)C1=O)C12CC3CC(CC(C3)C1)C2 8868578 CCVVZPYISQMJRD-SVLJZAMJSA-N 463.500 4.222 0 40 JIAB Cc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)oc2ccc(Br)cc12 8879299 BELXGVZACPCDQD-UHFFFAOYSA-N 471.307 4.191 0 40 JIAB CC[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C)c1C 9095860 ADIJECXWUNPMSA-IBGZPJMESA-N 455.559 4.010 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)cc1 9257615 MDTMKJZYMSNUAZ-LJQANCHMSA-N 486.421 4.205 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)c(C)c4)ccn3n2)cc1 9321077 DFFQNVYIMLSTFT-UHFFFAOYSA-N 451.324 4.181 0 40 JIAB COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)ccc1OCc1ccccc1 9409201 OFPQHZVILVVTAL-HHHXNRCGSA-N 485.540 4.298 0 40 JIAB Cc1cccn2cc(CSc3nc4sc5c(c4c(=O)n3C[C@H]3CCCO3)CCC5)nc12 9468476 JZTNKKRBSYWHRA-MRXNPFEDSA-N 452.605 4.374 0 40 JIAB COc1cccc(Nc2nnc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)s2)c1 9469146 VPMJGGSNNUSJSS-UHFFFAOYSA-N 455.565 4.148 0 40 JIAB O=C(COc1ccc(Cl)cc1C(=O)Nc1ccccc1)Nc1ccc(N2CCOCC2)cc1 9470784 USZSFXXCZOXDJN-UHFFFAOYSA-N 465.937 4.446 0 40 JIAB CCCN(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C1=CCCC1 9516180 ZRUGBOIJDWGOMI-UHFFFAOYSA-N 490.651 4.310 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc(Cc2ccc3c(c2)OCO3)c1C 9561997 HGDHVGSCRMSHMP-UHFFFAOYSA-N 473.576 4.017 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(CC)cc3)c3ccccc3c2=O)cc1 9857258 LZAYHCMIHSXNFA-UHFFFAOYSA-N 490.581 4.434 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 9882200 NVNYPVAJRQHAJL-UHFFFAOYSA-N 462.999 4.209 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9884247 WTJYLTBGZFKJFA-SFQUDFHCSA-N 468.575 4.379 0 40 JIAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccc(C(C)C)cc4)nc32)c1 11695399 HLQYKCXEAFMIGU-UHFFFAOYSA-N 497.559 4.465 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 11902732 SSHMUHGZRLMTMG-HQQJGFCBSA-N 472.541 4.012 0 40 JIAB O=C(CSc1nnc2c3ccccc3nc(-c3ccccc3)n12)Nc1ccc2c(c1)OCO2 12377054 CUABAHRMFSWXDQ-UHFFFAOYSA-N 455.499 4.404 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1 12483886 KCFLTGODBLVKRN-SANMLTNESA-N 485.540 4.310 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N(C)Cc1ccccc1N1CCOCC1 12532956 MRMNCTIGRDFYHY-OUKQBFOZSA-N 464.997 4.402 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc(N4CCCC4=O)cc3)nnc2-c2ccncc2)cc1 12534832 YTASYAIJQFQKDN-UHFFFAOYSA-N 485.569 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)Cc1ccc(OC(F)F)cc1 12691849 UZGRCCLGBSSTRQ-UHFFFAOYSA-N 482.549 4.134 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)cc1 12754880 SRODNAIWNAVXTF-UHFFFAOYSA-N 450.520 4.071 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(F)cc1 12909820 CVJCJTHGGKVPLF-SQHAQQRYSA-N 484.575 4.039 0 40 JIAB COC(=O)C[C@H](NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)c1ccccc1Cl 12915763 ASJMBKUWOWAJHW-NRFANRHFSA-N 467.953 4.201 0 40 JIAB O=C(COC(=O)C1(c2cccc(Cl)c2)CCCCC1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 12918576 CQJRQFBIPIBORZ-JOCHJYFZSA-N 490.021 4.305 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C)c1ccc2c(c1)OCCCO2 13127915 NFUDUEWHLLACRA-JOCHJYFZSA-N 470.570 4.388 0 40 JIAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499062 LKZYILUOASCOBT-RUZDIDTESA-N 494.640 4.227 0 40 JIAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F 13501427 VWFCCALYOIEMDH-VWLOTQADSA-N 480.515 4.378 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)n1)C(=O)c1ccc2c(c1)CC(=O)N2 13566987 NCDZQJUNEGEKJQ-AWEZNQCLSA-N 484.537 4.475 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1 13581700 MGXLNLYNLWEQNM-UHFFFAOYSA-N 488.606 4.469 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1 13610187 PHBSIKUPJRGMOP-OZXSUGGESA-N 492.547 4.284 0 40 JIAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13678748 WQPYUBPQEHVDEQ-UHFFFAOYSA-N 471.406 4.491 0 40 JIAB COc1cccc(N2CCN(C(=O)c3sc(-c4ccc(OC)c(OC)c4)nc3C)CC2)c1 13686525 NMEWMWKCCRVNSY-UHFFFAOYSA-N 453.564 4.107 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 15199485 LSGYIPUSZCKTJO-JXXFODFXSA-N 492.638 4.468 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC)c(I)c2)N3)C1 15947125 DUQJMKZDFJUZQN-MRXNPFEDSA-N 469.348 4.168 0 40 JIAB Cc1oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc2c(=O)c1Oc1ccccc1 15954084 ZULAYDAUCPJFTB-UZTOHYMASA-N 463.530 4.426 0 40 JIAB biogenic O=C(Nc1ccc(N2CCCC2=O)cc1)C1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1 16109819 RMJZQCGDZKATHR-UHFFFAOYSA-N 488.588 4.324 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 17027490 KECCLAZXDVQWSB-KCWPFWIISA-N 452.514 4.048 0 40 JIAB COCCn1c(SC[C@@H]2CN(CC(C)C)CCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 19358570 YLRFJLXWGXUISZ-IBGZPJMESA-N 491.654 4.359 0 40 JIAB Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1 19625465 FPADGPVKHRBWLJ-UHFFFAOYSA-N 488.975 4.184 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930179 PZPGBVLGVPZFET-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 20021309 PLKZVLPGBRXVOS-SFHVURJKSA-N 462.637 4.229 0 40 JIAB C[C@@H]1[C@@H](NC(=O)Cc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCCCC3)[C@H](O)[C@@H]12 20466875 TYONAJHGYXDJJZ-BLZCZONLSA-N 454.655 4.186 0 40 JIAB biogenic,in-vitro CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573882 DJYMDFDXYQQZIW-MHZLTWQESA-N 471.582 4.476 0 40 JIAB CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccccc1 22074056 IFTYVOVVCJAOOJ-UHFFFAOYSA-N 463.416 4.239 0 40 JIAB CCOc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc(Br)c1OCC 22111131 IGAYLRYNUVFXTC-UHFFFAOYSA-N 450.362 4.306 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCC(C)CC2)OCCO4)cc1 22574017 PPCWGLVGJMQLDY-UHFFFAOYSA-N 454.548 4.084 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 23983492 VRLRLYYJTRWJEA-PKNBQFBNSA-N 493.567 4.021 0 40 JIAB CCCc1noc([C@H](C)Sc2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccccc2)n1 24759780 VXESYNSJZHRSBX-AWEZNQCLSA-N 450.520 4.361 0 40 JIAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2Oc2ccccc2)cc1C 28210193 FDVHXCCCTUMDCA-OAQYLSRUSA-N 480.542 4.114 0 40 JIAB COc1ccccc1C(=O)NCC(=O)OCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12 28832678 HRBMWROKOYCVNN-UHFFFAOYSA-N 456.498 4.010 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCc3nc(-c4ccc(OC)c(OC)c4)no3)n2)c(OC)c1 29761006 LSHAUTJHICWORV-UHFFFAOYSA-N 496.545 4.466 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)c(Cl)c2)cc1 38754638 RPYLNTCMCLOTHC-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 39985802 BASPSPLNVKUBAH-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB C[C@@H](c1cccc(C(F)(F)F)c1)N(CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)C1CC1 40155718 CKEQTJGSBULMPK-HNNXBMFYSA-N 469.529 4.120 0 40 JIAB CN(C[C@H](O)CN1CCCC1=O)c1nc(-c2ccccc2)nc2scc(-c3ccccc3)c12 40158234 CXHJRQWRTGZLEJ-FQEVSTJZSA-N 458.587 4.445 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399451 BGCWYUJRKHNBHD-MRXNPFEDSA-N 472.332 4.447 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 44875082 HBPLRKGSEPMTDB-QHCPKHFHSA-N 478.058 4.187 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccccc4)no3)CC2)cc1OC 49006490 BNHWUXVYWUXXBA-UHFFFAOYSA-N 499.571 4.349 0 40 JIAB COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1Cl 57316686 BJAHGUKYJJSUPK-UHFFFAOYSA-N 496.313 4.395 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=O)c4cc(Br)ccc4OC)c3)nn12 57316938 CWUJHFNKKMZNBL-UHFFFAOYSA-N 458.341 4.439 0 40 JIAB CSCC[C@H](C(=O)NCc1ccc(OCc2ccccc2)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 58699932 NEBFGUAAQKZUPO-TZRRMPRUSA-N 480.630 4.179 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)c1OC 67209416 WBXNUMHPNIBQRG-UHFFFAOYSA-N 481.599 4.181 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1C 67322135 DOTYGNLFZQHVFU-UHFFFAOYSA-N 468.728 4.446 0 40 JIAB Cc1nn(CC(=O)NCCC(c2ccccc2)c2ccccc2)c(C)c1S(=O)(=O)N1CCCCC1 69891555 UPARZYYDPPHOAA-UHFFFAOYSA-N 494.661 4.013 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(Cl)c3n2C)cc1 100821294 IIDFOIIPDJOIQY-XDOYNYLZSA-N 452.001 4.055 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101053973 JMFMTIDPAFEIIF-FKBYEOEOSA-N 495.329 4.214 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc2c1CCCC2 102219142 OFXKPXNHFCOXLP-XPWALMASSA-N 488.565 4.465 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 222576711 MLZMFVSNBUKSLV-QHCPKHFHSA-N 499.380 4.353 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 222754273 JMJVIESZFKVPNC-GOSISDBHSA-N 468.575 4.161 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 223073383 IEAVZPZJFABGOQ-OAHLLOKOSA-N 467.404 4.375 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 223520208 GOOHBAGLQRWKLB-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223607078 NUDVEYZRWUIRMC-MRXNPFEDSA-N 450.973 4.042 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 224188427 XXYVWWVUWNXXKJ-RUZDIDTESA-N 489.616 4.237 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)c1 224323032 KGYFJIJRWPSRIX-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)c1 224648437 GGZIBYHWECHTGS-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c1 224891756 AOFDYIOSVWZVEU-UHFFFAOYSA-N 474.529 4.048 0 40 JIAB CCc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)cc1 225001287 NZYNIYUZMHITJZ-UHFFFAOYSA-N 476.649 4.435 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1 225300585 DODPDTYMJDGOHB-OAQYLSRUSA-N 454.995 4.465 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 229672947 JSXYQPWDIDSRRJ-BJESRGMDSA-N 455.901 4.102 0 40 JIAB CN(C(=O)C1(c2ccccc2F)CC1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257229575 FYPYTDPRQFZDBP-AHKXSMEFSA-N 481.608 4.313 0 40 JIAB COc1cccc(Oc2nccnc2C2CCN(C(=O)c3cccc(-c4cncnc4)n3)CC2)c1 257304062 SJXOPJICCWNCRX-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3cccc(-c4cncn4C)n3)C2)cn1 257330643 XPHARKDHRAUCSG-QFIPXVFZSA-N 467.573 4.496 0 40 JIAB O=C(c1ccnc(N2CCOCC2)c1)N1CCC(c2cccc(Cc3ccc(F)cc3)n2)CC1 257333489 YBTNTVNSULCDBI-UHFFFAOYSA-N 460.553 4.063 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1 260749345 UVOQOFLMDQPSLX-SJLPKXTDSA-N 450.988 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccccc2F)cc1 260833468 WWYOUZLIMBYHEE-LJQANCHMSA-N 452.551 4.303 0 40 JIAB Cc1cc(N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(C)(=O)=O)ccc1Br 408548241 QUZWXIZRILCPJO-UHFFFAOYSA-N 479.440 4.005 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408651918 BRAYBXGJODTJBA-OALUTQOASA-N 497.345 4.009 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408672075 VBUJUNOOWTXMCQ-NKKJXINNSA-N 488.584 4.450 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 408694401 FTOYGOORAZDJII-UHFFFAOYSA-N 466.987 4.482 0 40 JIAB CCN(c1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1)S(=O)(=O)c1ccc(SC)cc1 408702637 MXBGJQCOGQBZEC-UHFFFAOYSA-N 484.599 4.282 0 40 JIAB CCOC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 408938048 RONUSBDIZDMAQU-JAIQZWGSSA-N 481.505 4.019 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccn2-c2ccccc2F)C1=O)N1CCN(c2ccccc2)CC1 409014472 PLWOZRKAISODRZ-HAVVHWLPSA-N 490.560 4.002 0 40 JIAB CCOCCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 409112263 KYAPQJZUTFZYIZ-UHFFFAOYSA-N 478.920 4.097 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccc2c(c1)OCCO2 409206616 YKVWYFILTSKRIL-MFOYZWKCSA-N 464.421 4.152 0 40 JIAB CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC 409220517 AXTSMPBRNXDXND-YVLHZVERSA-N 492.313 4.100 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 409374605 UUBHRUAANTVDAH-NDENLUEZSA-N 482.558 4.229 0 40 JIAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCn1cc(C)cn1 585272690 VLLRKSGNNANUND-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 676609 SEJWZKGNWNGWSY-UHFFFAOYSA-N 487.803 4.295 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@]2(C)C[C@H](NS(=O)(=O)c3ccc(C)cc3)CC(C)(C)C2)cc1 1002097 SUCYUOUAORWETH-HYBUGGRVSA-N 478.680 4.145 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 1441972 OISOIWGXTCRTSA-QFIPXVFZSA-N 487.512 4.180 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 2424177 IGHBQPFARMRERP-AREMUKBSSA-N 484.552 4.487 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccc(C)cc2)C3=O)cc1 2716420 LGNAOSJXHOHBGC-UHFFFAOYSA-N 472.541 4.388 0 40 JIAB O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccco1 2967556 HQKYKZSNRKTSJO-NRFANRHFSA-N 476.533 4.407 0 40 JIAB Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl 3247499 VBNYNGGNCLZXLQ-UHFFFAOYSA-N 452.891 4.266 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)N[C@H]1CCCc2ccccc21 3519321 XDYGICSCMJJUEE-QFIPXVFZSA-N 481.581 4.319 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cccc(I)c2)ccc1NC(=O)C(C)C 5944605 BIVGMZMLYBVDOY-UHFFFAOYSA-N 497.358 4.021 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCCCc3ccccc3)cs2)c1 8850060 AAXICUXYHCWIGA-UHFFFAOYSA-N 482.631 4.124 0 40 JIAB CCOC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)OCC(F)(F)F)c1ccccc1Cl 8869857 YETSFNAMGSRZAE-KEYYUXOJSA-N 463.880 4.362 0 40 JIAB COC(=O)Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(C1CCN(Cc2ccccc2)CC1)CO3 9410486 RZIXTRNBVUVUOP-UHFFFAOYSA-N 496.991 4.287 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3scc(-c4ccc(C)s4)c3c1=O)OCO2 9428975 YMNNHIJXTJAMSQ-UHFFFAOYSA-N 467.528 4.065 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)C2CC2)cc1 9463514 GVIVMDZPVVOZSD-UHFFFAOYSA-N 476.598 4.247 0 40 JIAB Cn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)nnc1-c1ccco1 9478171 CSPZYLXROZLDQK-UHFFFAOYSA-N 451.474 4.425 0 40 JIAB CC(=O)c1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1 9492166 SDLGYCMCDHNZMD-UHFFFAOYSA-N 468.962 4.327 0 40 JIAB O=S(=O)(Cc1ccccc1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 9516467 XTTANGCYRIMTCF-UHFFFAOYSA-N 468.579 4.149 0 40 JIAB Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1 9518222 GRMJCMCGHSNWAP-UHFFFAOYSA-N 497.886 4.007 0 40 JIAB CCCCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCC3)c3ccccc23)cc1 9519625 HLNMVNBBXXPRBO-UHFFFAOYSA-N 481.618 4.019 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9549271 OAKAEJPQWJAEMZ-UHFFFAOYSA-N 458.547 4.262 0 40 JIAB COc1ccc([C@@H](NC(=O)Cn2nnc(-c3ccccc3Br)n2)c2ccccc2)cc1 9739358 ACEABBLMLKXGAD-QFIPXVFZSA-N 478.350 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cccc(Br)c3)cs2)cc1 9828583 HYYDFRYGFOYIFJ-UHFFFAOYSA-N 466.382 4.196 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4scc(-c5ccc(C)s5)c4c3=O)ccc21 9883691 WKJRHQKIXLMWAU-UHFFFAOYSA-N 499.639 4.090 0 40 JIAB C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10216759 JUSQRCRDFXHFGN-QGZVFWFLSA-N 452.551 4.357 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1C 10443444 VYGZUSOHANEQTP-XMMPIXPASA-N 494.569 4.075 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 10985358 VUHPVILGUOKGNK-UHFFFAOYSA-N 479.027 4.489 0 40 JIAB CCc1cccc(C)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O 11167975 SHTCRMUFOKONFP-UHFFFAOYSA-N 499.523 4.112 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)CCNC(=O)C34CC5CC(CC(C5)C3)C4)CC2)c(OC)c1 11918694 JDYBNMAFAPLTSN-UHFFFAOYSA-N 482.621 4.051 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccccc1Cl 12140436 NEOQJUGJNNPMBA-UHFFFAOYSA-N 484.887 4.080 0 40 JIAB CSc1nn(CC(=O)Nc2cc(Cl)ccc2C)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 12415349 ZAQRSYAMQPNMBM-UHFFFAOYSA-N 498.952 4.233 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1 12714238 UFJHYDJEGNLGCN-AREMUKBSSA-N 485.588 4.125 0 40 JIAB O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12773366 KIQXJYBTDLTSEF-UHFFFAOYSA-N 499.032 4.313 0 40 JIAB Cc1csc(=O)n1CC(=O)OCc1cc(Br)cc2c1O[C@@H](c1ccccc1)OC2 12926504 DXUXOTULFFCBSY-FQEVSTJZSA-N 476.348 4.332 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 12995777 GNQORZSZPQIISO-FARCUNLSSA-N 487.350 4.077 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3C)cc2C1 13114702 UUZJUZZWIBNKHU-AWEZNQCLSA-N 470.620 4.196 0 40 JIAB Cc1ccc(C(=O)Nc2cc3c(=O)n(Cc4ccccc4)c(C)nc3cc2N2CCN(C)CC2)cc1 13511509 ZLFYIULMXUPFGY-UHFFFAOYSA-N 481.600 4.066 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(SCc3cccc(S(=O)(=O)N(C)C)c3)[nH]c(=O)c12 14070642 STSUBZCNSNQTPJ-ZDUSSCGKSA-N 465.666 4.424 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N(Cc2ccccc2)c2nc3c(s2)CCCC3)c1 14200029 QHCDZGZTRFWQPM-UHFFFAOYSA-N 497.642 4.126 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1C 14242415 GWKPAHWDXSCKKS-UHFFFAOYSA-N 498.004 4.077 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)C(c1ccccc1)c1ccccc1 14244176 BQDLWKHFYHQQDT-UHFFFAOYSA-N 457.530 4.121 0 40 JIAB O=C(CCCn1cnc2ccccc2c1=O)NCCSCc1ccc(Br)s1 15480679 BMYCNLSAXKAZPN-UHFFFAOYSA-N 466.426 4.050 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCC(=O)Nc1cccc(Cl)c1C 18147179 VWLOWJGFKHEDIW-UHFFFAOYSA-N 492.885 4.407 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3C)s2)NC(=O)N[C@H]1c1ccco1 18242902 STBGHOWDMOINAP-KRWDZBQOSA-N 471.564 4.147 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1cccc2ccccc12 19818556 UYMVOHLQGWYNTO-ZEQRLZLVSA-N 457.530 4.341 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 19822743 PVFGFCUXRPLSLP-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1C 19942814 ATGYSBVHCRQDSP-UHFFFAOYSA-N 450.604 4.408 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1Cl 20005937 LBXFDBBBBSJWMF-NRFANRHFSA-N 465.015 4.077 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)S(C)(=O)=O)cc1C 20456606 LIQSHQCXNHWGSZ-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 20461876 XVMJVXLULUFIIB-KIHHCIJBSA-N 468.534 4.349 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)[C@H](O)[C@@H]12 20467175 WSGUGUWOSXGNPE-IGSFEVEDSA-N 481.612 4.095 0 40 JIAB biogenic,in-vitro CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccccc2)c2ccccc21 20573853 KKESZOGEZSDMIA-SANMLTNESA-N 473.554 4.003 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3ccnc3)nn1-c1ccccc1Cl)C2 20745139 BDKPETUCPQMSLX-UHFFFAOYSA-N 477.952 4.131 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1C 22247598 GYLBUYBZHXIVAV-QHCPKHFHSA-N 470.566 4.370 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1cccc(Br)c1 22273331 JSKAICTUXMTLGI-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22427971 FISNTAYCSMNIFD-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CCOc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C=C2C 22714922 LKNGQYATSUINSL-AREMUKBSSA-N 478.570 4.331 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NCc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)cc1 22800448 KTGFWFYTMDZCNT-JOCHJYFZSA-N 478.593 4.262 0 40 JIAB CCOC(=O)c1csc(NC(=O)C2CCN(c3ccc(-c4ccc(Cl)cc4)nn3)CC2)n1 23143209 CCJWXQFOWNCYNO-UHFFFAOYSA-N 471.970 4.285 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181987 GXTNSQOJNGOIDL-GAJHUEQPSA-N 477.602 4.257 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1F)c1ccc(Cl)cc1 23510969 IXCCUGGECVDKRV-UHFFFAOYSA-N 487.984 4.238 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 31466778 BBEAUTNNVTVYFA-FQEVSTJZSA-N 455.986 4.378 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2cccc(Cl)c2)CC1 33170210 MNLAVSAUFPSYTL-UHFFFAOYSA-N 469.998 4.196 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 33249349 LXXZXVJFPQUMBK-UHFFFAOYSA-N 472.994 4.491 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCN3C(=O)S/C(=C/c4ccccc4)C3=O)C2=O)c(OC)c1 33601567 XMVVDKQWVLAXKP-KVOOEGMKSA-N 496.566 4.477 0 40 JIAB C[C@H](NS(=O)(=O)c1ccccc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 36370286 ZSCYGTCCYZXPGP-FDDCHVKYSA-N 459.612 4.118 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57640715 GQCGWNFVIOHZSH-JTHBVZDNSA-N 450.587 4.070 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)cc1 64838565 OHGQRHGOPMFFLO-UHFFFAOYSA-N 458.967 4.207 0 40 JIAB Cn1c([C@@H](NC(=O)[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)c2ccccc2)nc2ccccc21 72038730 QSTVZBHSRQFXEX-KCWPFWIISA-N 466.585 4.260 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(CC(=O)Nc4ccc(Cl)cc4Cl)[C@@H]3C2=O)cc1 101168392 YKOYFHNRBGAZBW-OALUTQOASA-N 460.321 4.049 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)S(C)(=O)=O)cc1 197650634 VZIBTZNVPVUYJI-UHFFFAOYSA-N 479.602 4.352 0 40 JIAB O=C(Nc1ccc2sncc2c1)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 222552500 ZAWAEJKGVYPOIJ-SFHVURJKSA-N 451.573 4.489 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 222688890 XFZFOOLRRYERNK-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N(C)Cc1ccccc1F 222802775 PFRSESWFTKZIBU-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c1 223251763 VKBSSCITRIUWEI-XZOQPEGZSA-N 464.591 4.052 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224081362 SLLKWIFFPAFSPK-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(C(F)(F)F)c1 224343414 QOWBRHUAULWILI-UHFFFAOYSA-N 466.456 4.356 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224832785 RZAFAOPARCBONM-QHCPKHFHSA-N 478.058 4.187 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 225093401 VEVJDPZUNBWFFH-LLVKDONJSA-N 488.418 4.183 0 40 JIAB O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 225811493 PLERXCRDWLRNSG-UHFFFAOYSA-N 456.486 4.288 0 40 JIAB COc1cc(C(N)=O)cc(I)c1OCc1ccc(Cl)cc1Cl 226360998 TZFQECNLFRXDEJ-UHFFFAOYSA-N 452.075 4.285 0 40 JIAB COc1ccccc1OCC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(C)=O 257222327 DSWAENDAPCJSFQ-QBNIMZGLSA-N 462.590 4.076 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC(Cc3cccc4ncccc34)CC2)c1 257304904 SNOUCXYEHIIVFC-UHFFFAOYSA-N 457.574 4.331 0 40 JIAB CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(SC)cc1 263626494 XFRWGAYRLQDVTD-OAQYLSRUSA-N 485.030 4.174 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(F)cc1F 408535176 VBXANWRYBOKVMH-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2cccc(OC)c2OCc2ccccc2)cc1 408558017 RNVKXGYGVNDOCE-RUZDIDTESA-N 497.555 4.455 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2F)cc1 408559413 LYZLCEZXDQKYPM-OAQYLSRUSA-N 491.382 4.425 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2C)cc2cc(Cl)ccc21 408579064 MGVHKTWFDRWQMV-UHFFFAOYSA-N 491.773 4.214 0 40 JIAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408580027 PPXQZMJLSVCKJI-UHFFFAOYSA-N 497.766 4.077 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408651360 CGJOEQKMEJZXII-SUVMOZOHSA-N 498.579 4.081 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1 408662476 IWPRCDKRPXRBIV-UHFFFAOYSA-N 461.356 4.475 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2CC)cc1 408669651 XWOXVHZIJSHAJB-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB O=Cc1ccc(-c2ccc(C(=O)OCC(=O)Nc3cccc(I)c3)cc2)o1 409199369 BWLUSIFFHCZJGT-UHFFFAOYSA-N 475.238 4.159 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c(OC)c1 409227494 ZGTLPUGGJGRTGZ-GIJQJNRQSA-N 462.321 4.386 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc(Br)ccc1O 409411733 KRGYJINBVFWTOH-UHFFFAOYSA-N 469.311 4.442 0 40 JIAB COc1cccc(NC(=O)CCc2ccc3c(c2)CN(C(C)C)CC(=O)NCCCCCO3)c1 643576380 ZZZQAYLDXDXIGJ-UHFFFAOYSA-N 467.610 4.156 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCCc3nccs3)ccc21 643579394 WJTAATNOCNFPBZ-UHFFFAOYSA-N 498.693 4.414 0 40 JIAB CCN1CCCCCN(C(=O)CCn2ccnc2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643584671 UBFJIOSWALJKQU-VWLOTQADSA-N 488.632 4.438 0 40 JIAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 1305761 GMVZYVYVKUGJON-PBHICJAKSA-N 458.605 4.257 0 40 JIAB COc1ccccc1CN(Cc1cc2ccc(C)cc2[nH]c1=O)Cc1nnnn1Cc1ccc(F)cc1 1372891 AWQWHQLRSPOWNO-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 1376331 CVOXGBKRMDNZIR-SANMLTNESA-N 483.528 4.012 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)cc1 3246915 VOVNHZCADRVHPM-VGOFMYFVSA-N 476.982 4.100 0 40 JIAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)NCc2ccccc2Cl)cc1 3294168 CPFFOQYVRJRFBP-QHCPKHFHSA-N 454.979 4.080 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccncc1 3477231 PVKZDAJGKCNXQT-UHFFFAOYSA-N 461.938 4.146 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@H](c3ccc(OCc4ccccc4)cc3)N2C1=O 3636762 WWVQPVIMFRJAJY-GMAHTHKFSA-N 480.586 4.494 0 40 JIAB COc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c(=O)n2n1 3637411 NPZNGQQPODKLTI-STZFKDTASA-N 483.578 4.289 0 40 JIAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccc(F)cc3)nn2)cc1 8299339 VPBUMMWICDOXQZ-GPUOULLFSA-N 475.612 4.409 0 40 JIAB biogenic,in-vitro CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 8595819 NYSPSZUAYLMTCX-HSZRJFAPSA-N 459.458 4.310 0 40 JIAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1 8690146 MWWQHDHMEKCLAC-DEOSSOPVSA-N 468.557 4.142 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 9066376 APAJVYXIVXIFNO-XOLAGQJISA-N 464.974 4.117 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9193453 HSPXZMGSQHQYHG-UHFFFAOYSA-N 490.025 4.393 0 40 JIAB CCOC(=O)N1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C(=O)OC)CCCC3)CC1 9215679 WGTHHCKSPWYTBM-UHFFFAOYSA-N 495.605 4.379 0 40 JIAB O=C(COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)Nc1ncc(Cl)cc1Cl 9222696 VRSQUBMBFYHTKU-NSCUHMNNSA-N 457.697 4.398 0 40 JIAB Cc1csc(NC(=O)[C@@H](C)Sc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)n1 9302563 RGDWPHDPZBVPDT-SNVBAGLBSA-N 485.422 4.187 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)s2)c1 9365476 YQVBXENLVBVWFY-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccc(Oc3ccccc3)c2)c1 9396757 RMGLYZVGUUENQI-UHFFFAOYSA-N 488.949 4.178 0 40 JIAB CCCOc1ccc(CN(C(=O)Cc2coc3ccc(C)cc23)[C@@H]2CCS(=O)(=O)C2)cc1 9430856 VUUKCQLOMKRBNI-OAQYLSRUSA-N 455.576 4.288 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)CC(=O)Nc3cccc(C)c3C)cc2)cc1 9698200 KPMUSTHXLNLVKP-UHFFFAOYSA-N 493.585 4.018 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(C)cc2)c1 9907932 VICNIKDTCPNXGJ-UHFFFAOYSA-N 471.557 4.386 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1 9958631 LCSROACPLSDRIM-VXKWHMMOSA-N 499.036 4.186 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)CCN2Cc2ccccc2)cc1 10075642 UBOJNHCZGVOGEX-AREMUKBSSA-N 457.574 4.327 0 40 JIAB CCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(Cl)cc3)c2=O)CC1 12414386 JVKNAYMGGDTPAO-UHFFFAOYSA-N 474.026 4.259 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(C)ccc3C)c2)cc1 12605258 KZRYUJAGCSSZLJ-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](CC(C)C)C(=O)NC2CCCC2)cc1 12701840 HCBWNGHKAZENDC-QFIPXVFZSA-N 478.597 4.057 0 40 JIAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@@H]1c1nc2ccccc2s1 12751238 HJRFJWJEQPISMX-HXUWFJFHSA-N 451.573 4.092 0 40 JIAB CCOc1cc2ccccc2cc1C(=O)NC[C@@H](c1ccc(OC)c(OC)c1)N1CCOCC1 12924020 VKLOBFCLNVKMJA-QHCPKHFHSA-N 464.562 4.059 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCSc4ccc(F)cc43)ccc2Cl)C[C@@H](C)O1 12931219 TTXFLWRHVDCRPV-PJIJBLCYSA-N 499.029 4.244 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13032541 BJMCCYWYHRBHIM-JOCHJYFZSA-N 453.612 4.310 0 40 JIAB CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 13069043 TUDWOFLOROPXIF-UHFFFAOYSA-N 469.891 4.154 0 40 JIAB COc1ccc(CN(C)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)cc1F 13164596 MMJGZXVOGUDJJT-UHFFFAOYSA-N 461.537 4.336 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 13494300 PGKAMLIWTAKWOY-UHFFFAOYSA-N 456.594 4.401 0 40 JIAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1 13496106 SULZYTFMTUMBAG-MRXNPFEDSA-N 472.592 4.031 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cccc(OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1 13585338 CHAALXQZAFLFPU-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1Cl)[C@@H](c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C)C3=O 13656332 MWNSRZCESOHLKM-OAQYLSRUSA-N 486.977 4.104 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c(=O)oc2c1 14020364 OIKASHAZTMUCLG-UHFFFAOYSA-N 498.601 4.102 0 40 JIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 14245653 FPQZSJPWSBTSTM-HSZRJFAPSA-N 479.949 4.161 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3ccc(C)c(C)c3o2)[C@@H]2CCS(=O)(=O)C2)cc1 15831314 QKYUIHMWSMZBQA-HXUWFJFHSA-N 483.586 4.028 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4c(C)cccc4C)c3N)n2)cc1 17135782 SIGFKWFYWGISMO-UHFFFAOYSA-N 464.551 4.168 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)cc1 18268827 GRJLZZUUZODPAF-INIZCTEOSA-N 493.541 4.041 0 40 JIAB O=C(Nc1cccc(Cl)c1)OCCN1CCN(CCOC(=O)Nc2cccc(Cl)c2)CC1 19204093 UPRVVBAQUVOKHI-UHFFFAOYSA-N 481.380 4.408 0 40 JIAB OCCOCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 19366142 BQVKHSWJSBZCTN-UHFFFAOYSA-N 481.584 4.325 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)S(C)(=O)=O)cc1C 20047376 FVEFVVSYUFDRRL-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)c2ccc(F)cc2)cc1 20459688 BHNRNHXMXIAZDN-SFHVURJKSA-N 486.565 4.306 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2ccc(Cl)cc2)cc1OC 20494204 JPDCWSYFPJAFMZ-UHFFFAOYSA-N 481.014 4.344 0 40 JIAB COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1 22256682 GDSONLVYZMXGBJ-UHFFFAOYSA-N 451.932 4.007 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1 22973205 FADHJLXPLSMOPV-UHFFFAOYSA-N 479.602 4.377 0 40 JIAB COc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 23157307 MUDWVECZRQIGIT-HXUWFJFHSA-N 469.998 4.378 0 40 JIAB O=C(c1ccccc1SCc1ccsc1)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 23866776 CEIZWEUCVTZOKD-UHFFFAOYSA-N 482.656 4.068 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)Nc3ccc4c(c3)CCC4)nc2c1 24045416 LOPGLDNJZNDWRU-UHFFFAOYSA-N 465.575 4.059 0 40 JIAB Cc1cc(N2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n2ncnc2n1 24770633 XGJDCDZHNSKNMH-UHFFFAOYSA-N 466.467 4.081 0 40 JIAB Cc1cc(C(C)(C)C)ccc1OC[C@H](O)CSc1nnc(-c2cccs2)n1CCC(N)=O 24926059 XSROOUVBMILNLW-KRWDZBQOSA-N 474.652 4.020 0 40 JIAB CN(Cc1ccc(-c2ccccc2)o1)C(=O)CN1C(=O)[C@@](C)(c2ccc3c(c2)CCC3)N=C1O 28616676 BVHKYWNKALZMGG-HHHXNRCGSA-N 457.530 4.065 0 40 JIAB O=C(NCCNC(=O)c1nccnc1-c1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 31767339 QBZLAEVUWHRIEJ-UHFFFAOYSA-N 472.357 4.220 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3ccco3)C[C@@H]2c2cccs2)nc2ccccc2c1=O 32672023 NXAIVVWUCGVGBI-QGZVFWFLSA-N 450.545 4.058 0 40 JIAB O=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 32910931 QSLZEXQVMMUHAP-VSFNCYNZSA-N 460.574 4.176 0 40 JIAB Nc1nc(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2sc3c(c12)CCCCC3 32945313 PDEMFIXUKXABRQ-UHFFFAOYSA-N 469.636 4.110 0 40 JIAB COc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)N1CCN(c2ccccc2F)CC1 33013088 VMLQROVXJXNGDO-UHFFFAOYSA-N 488.519 4.279 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937090 IWJLDTQCCHBPES-AOYPEHQESA-N 486.620 4.464 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccccc3F)CC2)cc1 36370282 PALCYXHBMKCQPM-YADARESESA-N 473.639 4.426 0 40 JIAB CCCc1nnsc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 38693502 SLRKWYMYPZVPIY-UHFFFAOYSA-N 460.556 4.024 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491518 NIBHXNBBANJWDL-UHFFFAOYSA-N 453.951 4.377 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)cc1C 67218044 YSBHNZWRFWBYGS-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1cccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4OC)[C@@H]3C2=O)c1 100626323 SAUBBCXGPBQBGT-VXNXHJTFSA-N 494.931 4.417 0 40 JIAB Cc1cc(OCC(=O)NC[C@H]2CC[C@H](C(=O)NCC(C)C)CC2)c2c3c(c(=O)oc2c1)CCCC3 101417250 FIVORJINXXEKSJ-BGYRXZFFSA-N 482.621 4.054 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)CC1=O 138643608 QGJKGYBGHLYEHE-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 145189071 SCQBXMXLXHKJJU-KRWDZBQOSA-N 470.547 4.289 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 222443924 VHQNOZVYEMSOHZ-NRFANRHFSA-N 461.400 4.468 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 222793642 IGTGKDVKSUUSGX-VWLOTQADSA-N 450.604 4.131 0 40 JIAB COc1cccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)c1 223032814 MHLZEAWFAHPEDE-SANMLTNESA-N 466.603 4.456 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223680579 NAZDYKNXMPRQIE-NHCUHLMSSA-N 463.588 4.018 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 223747045 BFPNQFLOUASTEI-MRXNPFEDSA-N 459.395 4.344 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223923759 RMNAWENVEJAVDW-GOSISDBHSA-N 456.539 4.215 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1 223929754 RCFLAOCRXPIVLJ-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)c1cccc(Cl)c1 224068045 WFENMKZAUKXFOF-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB Cc1cccc(OCCNC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)c1 224573912 QBAQWHQWKOBSIO-UHFFFAOYSA-N 482.989 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCC3(c4ccccc4)CCOCC3)c2)cc1 224590402 CJGKHEMQEXNOQY-UHFFFAOYSA-N 478.614 4.298 0 40 JIAB COc1ccc(OCCNC(=O)CCCN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 224706986 FPXLQZFVFBXPJY-UHFFFAOYSA-N 498.601 4.229 0 40 JIAB O=C(NCCCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541362 KNCBGUOMVASCRI-OAQYLSRUSA-N 454.567 4.129 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553622 FHHWRFJHKXBNPL-UTKZUKDTSA-N 477.026 4.468 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1c(Cl)cccc1Cl)[C@H](C)C(=O)NC(C)C 225632254 TVDDMFKCSZTCLJ-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 225797599 OYWRVJYMOIFFBB-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB C[C@H](NC(=O)CCc1nc(-c2ccc(I)cc2)no1)c1ccc(F)cc1 225840576 YWJNSXXACPYBTC-LBPRGKRZSA-N 465.266 4.290 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 226021873 XORHPHOUTLUMEJ-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCOc2ccccc21)c1ccc(Cl)cc1 226050590 JWYSUHFQNGQBCN-UHFFFAOYSA-N 486.977 4.278 0 40 JIAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253612393 MQMDKPZWEWBJGP-ZCPVAZLVSA-N 464.643 4.108 0 40 JIAB COc1ccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4c(OC)cccc4OC)C3)o2)cc1 257218755 DEHZZZXAQMQRGS-LJQANCHMSA-N 466.534 4.076 0 40 JIAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3cccc(F)c3)CCCC1)C2 257228093 FSGXHMPLXRQUPK-INNMJMHTSA-N 463.597 4.048 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)CN(C)C2CCCC2)CC[C@@H]1Oc1ccccc1 257249593 JIZWOQKBKAZFDY-IGKIAQTJSA-N 477.649 4.206 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)Cc2cccs2)CCO1)N1CCCCC1 257278955 OEJOEJJQQWUZTB-DEOSSOPVSA-N 477.026 4.023 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1C 408556863 FAQJJRZNXKKNNM-MRXNPFEDSA-N 470.513 4.452 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)c1 408596333 UHVYCERAUCIIFV-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408606965 PNIVJIDPLZGFSD-NRFANRHFSA-N 493.412 4.208 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1 408643257 QWGQEKCROACLAB-SFHVURJKSA-N 454.482 4.063 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408659156 MBYJHYGSTJYABZ-IRXDYDNUSA-N 473.312 4.245 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408672057 YUCKJAHJHZOZKA-IRXDYDNUSA-N 473.312 4.245 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409003450 GQPOHGLNQQHBLI-UHFFFAOYSA-N 486.977 4.346 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409052374 DDJCYVVQGZASFQ-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB CCCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)c2ccccc21 409113521 BLYKPRDVMQWDEP-YBEGLDIGSA-N 460.324 4.307 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409139367 AMVXNHMHGZHFEH-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB CC(C)c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409212534 QOFOGFBXLFTWDV-PXLXIMEGSA-N 465.575 4.322 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)ccc1OC(F)F 409340741 ASPWNTLXDXBEHZ-LSCVHKIXSA-N 492.456 4.090 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2cc3ccccc3oc2=O)C1=O 409357116 IYOHVDPQQCNYIN-GIJQJNRQSA-N 454.891 4.430 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccc(Cl)cc1 409408738 DNVBKIFLUQGWIL-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB CSCC[C@@H](NC(=O)[C@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C 504636319 NSXFPBMJOTXDJK-IRLDBZIGSA-N 450.608 4.164 0 40 JIAB Cc1cccc(N2CCN(Cc3ccc(NC(=O)C(=O)N[C@@H]4CCc5cc(C)ccc54)cc3)CC2)c1 518556089 AHMBTDNZRCCAOY-MUUNZHRXSA-N 482.628 4.368 0 40 JIAB COc1ccc([C@H]2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3cccnc3)c2)cc1 585262065 JAOSNLUKWFDYRH-AREMUKBSSA-N 458.562 4.056 0 40 JIAB CCc1cc(C(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)on1 643559135 NOXRRUJMNGIRES-DEOSSOPVSA-N 459.974 4.496 0 40 JIAB COc1ccccc1Cc1nnc(N2CCC[C@@H](CNC(=O)C(C)(C)C)C2)n1Cc1ccc(C)nc1 1518471999 JFQQHICLZYFHGP-NRFANRHFSA-N 490.652 4.008 0 40 JIAB COc1cccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(C(C)C)cc3)CC2)c1 2037854307 KPXDCUMTEUVHER-ZODMCCGTSA-N 468.594 4.264 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 645753 NKKYHFAKFOOSAJ-GOSISDBHSA-N 477.405 4.265 0 40 JIAB biogenic,in-vitro COC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1Br 682529 BQTCHKJVWCCLQA-SNVBAGLBSA-N 457.118 4.404 0 40 JIAB O=C(NCCc1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccc4c(c3)OCO4)nc12 862899 PCDMODSIABRWAB-UHFFFAOYSA-N 454.408 4.116 0 40 JIAB CCCCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2130932 WGSMRXCWYQHBDJ-HXUWFJFHSA-N 454.567 4.465 0 40 JIAB biogenic COc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2N)c1 2391491 GZFBXYIJRCHPQY-UHFFFAOYSA-N 491.417 4.436 0 40 JIAB CCCCc1ccc(NC(=O)Cn2ccc3c(O[C@@H](C)C(=O)OCC)cccc3c2=O)cc1 2712286 MKCSFKOEBZDEIP-SFHVURJKSA-N 450.535 4.313 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3cccc(C)c3)c2=O)=N1 2749818 PHELKAPRLUZQLO-PBMMVTTKSA-N 465.578 4.182 0 40 JIAB COc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 3242624 YASJOKUEQHFYID-UHFFFAOYSA-N 456.951 4.348 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 3433588 AXOLFNXVVXBJCO-UHFFFAOYSA-N 463.559 4.088 0 40 JIAB COc1cccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4OC)[C@H]3C2=O)c1 8741659 SAUBBCXGPBQBGT-SGNDLWITSA-N 494.931 4.417 0 40 JIAB Cc1ccc(C)c2nc(O)c(CN(Cc3nnnn3C3CCCCC3)C[C@H]3CCCO3)cc12 8772691 PNVUPSJQVJOYGR-OAQYLSRUSA-N 450.587 4.230 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc21 8965648 APEYOKNRXYCUTD-UHFFFAOYSA-N 452.561 4.027 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc4c(c3)CCC4)cc2)cc1 9120741 MYJJYVSHFPMCSQ-UHFFFAOYSA-N 452.532 4.002 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(Cl)cc1 9233976 PHSDXKGYOLXJME-INIZCTEOSA-N 483.977 4.088 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238542 ZSVDHSSCHZDQAW-YADHBBJMSA-N 459.550 4.468 0 40 JIAB Cc1nn(C)c2c1[C@@H](c1cccc(Br)c1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 9252669 MACBVQPSJOGPNL-MSOLQXFVSA-N 473.758 4.027 0 40 JIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)[C@@H]1C 9470743 RONZWOOUYHPYMP-MBOZVWFJSA-N 453.674 4.068 0 40 JIAB CCOc1ccc(-n2c(SCOCCOC)nnc2-c2cc(OC)c(OC)c(OC)c2)cc1 9471025 MEKQODQJNKFUGX-UHFFFAOYSA-N 475.567 4.071 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(SCC(=O)Nc2ccnn2C2CCCC2)nc1 9471182 VGIGGSNBTWVLLL-UHFFFAOYSA-N 477.656 4.077 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@H]2c2cccn2C)c1C(=O)N1CCOCC1 9512301 KVGFREUHVMAIAZ-QFIPXVFZSA-N 492.645 4.310 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)OCC(=O)c1ccc(Br)s1 9716245 YARQNEPGUMWLLH-UHFFFAOYSA-N 486.343 4.466 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 10110210 BQUTWKZQYFBOOZ-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12 10186883 VRBLBKWZMQFSBZ-UHFFFAOYSA-N 472.013 4.059 0 40 JIAB O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)C1c2ccccc2Oc2ccccc21 10774650 ZWHFMEBJAWORBC-UHFFFAOYSA-N 454.573 4.087 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 11659096 KPNCJUXPRALUEC-UHFFFAOYSA-N 474.439 4.296 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1C 12637595 KUMZXQGWMGJMKJ-BVZFJXPGSA-N 456.594 4.195 0 40 JIAB COc1ccccc1[C@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCCC1 12773430 MBGQDAYHYVWINC-IBGZPJMESA-N 494.642 4.148 0 40 JIAB Cc1nc(CSCCC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cs1 12807803 TUZRGCMHJYPYES-UHFFFAOYSA-N 478.043 4.123 0 40 JIAB Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc(C(C)C)n1 12846836 SEOUCKFAGSNXIF-UHFFFAOYSA-N 462.925 4.092 0 40 JIAB Cc1cc(I)ccc1NC(=O)CN(Cc1cccs1)C[C@H]1CCCO1 12995053 PLIREQGIUPILKS-MRXNPFEDSA-N 470.376 4.281 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccccc1Cl)N(C(=O)Cn1nnc2ccccc21)C1CC1 13031780 ONGDWRLEDCAHLJ-QFIPXVFZSA-N 453.974 4.122 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 13040286 KDPDWOVHCFOGEC-KRWDZBQOSA-N 483.556 4.162 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)c1C 13095300 WOSNLYDADHFVDR-UHFFFAOYSA-N 483.678 4.150 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)C2=Cc3ccccc3CC2)c1C 13109672 QUEMGPMFDOTPPM-JOCHJYFZSA-N 454.592 4.040 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1C 13676124 KNTKPGSXFWRNIC-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714911 YBPYNJSJHJBSSI-HXUWFJFHSA-N 466.003 4.005 0 40 JIAB O=C(OCC(=O)N1CCCCC1)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1 13985785 BIESRVNIXZJWNY-UHFFFAOYSA-N 458.440 4.122 0 40 JIAB C[C@@H](NCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)c1ccc(S(C)(=O)=O)cc1 14116446 LVSOFSPXYZTEFJ-DNVCBOLYSA-N 473.645 4.242 0 40 JIAB Cc1cccc(C(=O)NCCC(=O)Nc2sc(-c3ccccc3)c(C)c2C(=O)N2CCOCC2)c1 14389550 AHWWPOSSIUXNAW-UHFFFAOYSA-N 491.613 4.263 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)OCO2 14399477 OOHCIEQRULZULL-UHFFFAOYSA-N 454.504 4.002 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 14413390 LVWWQZZIEZCSKG-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc3c(c2)NC(=O)[C@H](C)S3)c1 15179936 QUPJGLYCUOQRNG-HNNXBMFYSA-N 461.609 4.019 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(Cl)cc3)c2C(N)=O)C1 15391539 WRPOFNHYHHGCAA-UHFFFAOYSA-N 468.000 4.136 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cccc(Br)c2)c2cccs2)cc1 15780882 UGBZBIXJTDKFRX-LJQANCHMSA-N 480.405 4.464 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccccc4)cc2)N3)C1 15945225 BGKXUZFOSHPBII-NRFANRHFSA-N 477.542 4.336 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 16188156 PANGLVWWAJEVIL-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1 20017543 AYBGVUZCHLJGLW-GFCCVEGCSA-N 476.904 4.195 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 20019835 QUTSGYKLCFNMAT-SFHVURJKSA-N 454.548 4.061 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20107085 WYCJAYDFULWPDP-GOSISDBHSA-N 454.514 4.319 0 40 JIAB CCCCOC(=O)c1ccc2nc(NC(=S)NC(=O)c3cc(OC)cc(OC)c3)sc2c1 20411574 ZZYSAPUPDMYRCI-UHFFFAOYSA-N 473.576 4.397 0 40 JIAB O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)cc2C(=O)N1Cc1ccco1 20479611 IBMGTGCMSXROTM-UHFFFAOYSA-N 468.421 4.257 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1 20852994 LYVIVLPRHSPWBX-UHFFFAOYSA-N 469.946 4.201 0 40 JIAB Cc1ccc(N2N=C(C(=O)OCc3ccc(C(=O)N4CCCC4)cc3)CCC2=O)cc1Cl 21731946 BYLYCODUTJFNBT-UHFFFAOYSA-N 453.926 4.111 0 40 JIAB CSc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1 22715870 PMFUBUJIXYYZGZ-UHFFFAOYSA-N 453.486 4.221 0 40 JIAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(C/C=C/c2ccccc2)CC1 22798149 PDGIEKGVWPZAMM-LICLKQGHSA-N 494.639 4.051 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)OCc1ccccc1 22851332 MIRJHQYNJRROIZ-XMMPIXPASA-N 459.546 4.205 0 40 JIAB Cc1cnc2c(S(=O)(=O)Nc3ccc(F)c(-c4nnc5n4CCCCC5)c3)cccc2c1 24379316 OQZOWJIRTCUKMU-UHFFFAOYSA-N 451.527 4.468 0 40 JIAB COc1cc(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(OC)cc1Br 24763157 NMQFOSUJJXWVIF-UHFFFAOYSA-N 476.367 4.332 0 40 JIAB Cc1cc(OCC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c(C(C)C)cc1Cl 24973169 VIILXBUJNVCSKV-UHFFFAOYSA-N 468.001 4.020 0 40 JIAB O=C(C[C@H](c1ccc(Br)cc1)c1cc(Br)ccc1O)N1CCOCC1 27578413 YOTRWLYMPKZKHG-MRXNPFEDSA-N 469.173 4.298 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c2cccs2)cc1 30345993 ILYKBDFMJRUZSF-BVAGGSTKSA-N 473.554 4.476 0 40 JIAB Cc1sc2nc(SCC(=O)Nc3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2c1-c1ccccc1 32858348 RBDQBXSTLVGVBG-UHFFFAOYSA-N 485.612 4.094 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1 33709038 YSRDDMABIKRIIL-RUZDIDTESA-N 494.613 4.480 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)cc2)cc1 39772523 VLWQQUUIGZVQHZ-UHFFFAOYSA-N 497.592 4.486 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 40020235 UYKJFNHXTFJZOR-MRXNPFEDSA-N 471.888 4.225 0 40 JIAB COc1ccc(C(=O)Nc2ccc3[nH]c(-c4cccc(F)c4)nc3c2)cc1S(=O)(=O)NC(C)C 40150669 NATGZZNOBSUQTL-UHFFFAOYSA-N 482.537 4.317 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2Cl)cc(OCC)c1OCC 51356518 SDJUSPOYTNUIMV-UHFFFAOYSA-N 453.894 4.148 0 40 JIAB CCn1nnc2cc(C(=O)N(Cc3ccc(Br)cc3)Cc3ccccn3)ccc21 58088430 BHDRSWOLVPFVDO-UHFFFAOYSA-N 450.340 4.451 0 40 JIAB CCN(C(C)=O)c1nc2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 64987644 JITYHVWENJSVQX-UHFFFAOYSA-N 466.847 4.080 0 40 JIAB Cc1cc(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(N2CCc3ccccc3C2)n1 67219696 OUSPOKYMAQTOOW-UHFFFAOYSA-N 476.886 4.425 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(Br)cn3)cc2)c1C(F)(F)F 69640909 BWYIWEAVEOKWFQ-UHFFFAOYSA-N 483.244 4.478 0 40 JIAB Cc1nc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3)n2CC(C)C)sc1C 72191808 QKPKVWCLDUCGMS-HNNXBMFYSA-N 472.640 4.229 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCC(=O)NCc4ccccc4)nnc23)c1 89626451 CDHXEICJACYCHX-UHFFFAOYSA-N 469.570 4.059 0 40 JIAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl 102649530 NZJDLAQWDCTXQG-LFSCOCTRSA-N 464.326 4.073 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\c4ccccc4nc4n3CCCCC4)cc2)C1 104027707 MPAMVBIVHYWWSN-QFYYRRFXSA-N 492.645 4.170 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Cl)cc1 138713435 WJWPRWWXISMLTI-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 222820121 VUAUZIMDKDSUSF-QGZVFWFLSA-N 482.989 4.448 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C(C)(C)C)c2ccccc2)cc1 223681417 PEVFWNIFYVSOKN-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB COCc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 224197593 DBIPUFCCNZRIKL-UHFFFAOYSA-N 471.406 4.320 0 40 JIAB CC[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224324027 IHCMAIIHGQXDJT-OAQYLSRUSA-N 483.055 4.190 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3cccc(CN4CCCC4)c3)cc2)S(C)(=O)=O)cc1 224604395 RIPWWHJFYICKHW-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224880843 KTFTYKIYBIOUDO-SFHVURJKSA-N 470.513 4.198 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 225001566 XLRAPCHENVGQAI-FQEVSTJZSA-N 450.579 4.257 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2ccc(Cl)cc2)cc1OC 225097651 IJMAYFUMWAASKA-HKWRFOASSA-N 454.910 4.080 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2Cl)cc1OC 225813517 DVFDZLACRFCKRU-CYVLTUHYSA-N 486.977 4.385 0 40 JIAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1cccc(F)c1 226338118 RCZIZJFSVCZOGQ-AATRIKPKSA-N 467.238 4.154 0 40 JIAB Cc1ccc2nc(O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 253500350 FQPLZEAGPJGOKR-IRLDBZIGSA-N 452.603 4.369 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ncccc3C)C2)ccc1Cl 257201209 AGTMURTWGWNZIT-SANMLTNESA-N 472.029 4.262 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccccc3OCC(=O)O)CC2)C[C@H]1Cc1cccc(F)c1 257323476 WKIYARKGCLLTJF-JOCHJYFZSA-N 496.579 4.011 0 40 JIAB Cc1cccc(Cc2cccc([C@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)c1 257331861 XUOYCPPNKSNWNX-DEOSSOPVSA-N 456.590 4.232 0 40 JIAB COc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408561992 MMTKJFZFUXCEAV-UHFFFAOYSA-N 476.316 4.197 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1Cl 408635788 DDYNNWXYMMKYAD-AWEZNQCLSA-N 487.405 4.440 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408646007 SVORGQKZTJYUGN-NRFANRHFSA-N 456.498 4.026 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1cccc2ccccc12 408659112 MAFCXCGYSKQAJW-FGZHOGPDSA-N 454.482 4.091 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408671248 TXILPXBYLXDDLX-SXSPYAJSSA-N 490.556 4.032 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408672300 VIUOXWZIGBNZGG-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 409107735 SVAMETJMYKQWSB-UHFFFAOYSA-N 451.759 4.351 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409128571 PRWCDNGTRLDBNH-INIZCTEOSA-N 455.559 4.276 0 40 JIAB Cc1c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c(=O)n(-c2ccccc2)n1C 409412086 QXMAAIYWKVOEIL-SANMLTNESA-N 488.569 4.104 0 40 JIAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)[C@@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 506098622 JSYILFNXNFZCDX-JOCHJYFZSA-N 494.595 4.423 0 40 JIAB O=C1NCCN(C(=O)c2cnc3ccccc3n2)CCOc2ccc(C3CC3)cc2Cc2cccc1c2 643568523 GMVJOPDUFUJXHL-UHFFFAOYSA-N 492.579 4.363 0 40 JIAB CCN1CCCCCN(C(=O)c2cc[nH]n2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583561 WMRNFIJEAYPNTK-QFIPXVFZSA-N 460.578 4.188 0 40 JIAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2Cc1ccccc1 643589189 PNIZAPFTVNPYKY-WUFINQPMSA-N 499.659 4.482 0 40 JIAB COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 727868 XEVAOCSBTUKBQY-HXUWFJFHSA-N 467.323 4.103 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 885276 GBETUPSMCHKOCT-UHFFFAOYSA-N 465.575 4.465 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccc(C)cc2)cc1 918260 OROORXUENIVKNQ-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(C)cc4)c(=O)[nH]c3=O)N2)c1 1315385 DFUQRDZOVHECJQ-UHFFFAOYSA-N 498.383 4.035 0 40 JIAB C[C@H](OC(=O)NC(=O)c1ccc(Cl)cc1)[C@H](C)OC(=O)NC(=O)c1ccc(Cl)cc1 1805330 HBJFQHPGNSYLFC-RYUDHWBXSA-N 453.278 4.203 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)c(OC)c1 2251676 HMFOFVYHDGMVMS-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)cc2)nc(C)n1 2332300 RWFXOCQTKVIASE-UHFFFAOYSA-N 498.948 4.215 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)C[C@@H](c2ccccc2)CC3=O)C1 2414988 IJLJBGRTNQEFOG-SOLBZPMBSA-N 468.648 4.324 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N(C)C)cc2)cc1 3212582 ABGIDLMVECCIKK-UHFFFAOYSA-N 476.562 4.199 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)/C=C/c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 3217199 YAYVQSCZYOMPKH-NTEUORMPSA-N 489.597 4.487 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2ccc(C)s2)nc1C 3384477 MWOBVXQSACLGDR-UHFFFAOYSA-N 458.561 4.388 0 40 JIAB CN1CC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccc(Br)cc2)C1=O 3477009 SETUZIVORRVLTO-UHFFFAOYSA-N 486.244 4.093 0 40 JIAB CCc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6135453 GRWXXSDJDKEYLT-UHFFFAOYSA-N 482.650 4.258 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)cc2c1 6196659 SWRAMLFHEGMNJG-NRFANRHFSA-N 455.555 4.444 0 40 JIAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2cccc(C)c2)c(=O)c2c1c1cc(C)ccc1n2C 8591577 KHNRLMAQYUFEES-UHFFFAOYSA-N 494.595 4.310 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(CSc2nccn2-c2ccc(Cl)cc2)n1 8725200 KJJNZNHGMIZEIG-UHFFFAOYSA-N 455.927 4.391 0 40 JIAB Cc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)o1 8847954 VXMSKVNKLXTTCS-UHFFFAOYSA-N 458.967 4.261 0 40 JIAB Cc1ccsc1CN(C(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 8916966 JCPVEWRIGRWMLJ-DZGCQCFKSA-N 462.420 4.347 0 40 JIAB CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)cc2OC)c2cc(Br)ccc21 8920292 AAGMCJGBFIGVNF-QFIPXVFZSA-N 462.340 4.074 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 8936686 PSNLMBBTFCDMIM-UHFFFAOYSA-N 493.585 4.009 0 40 JIAB CCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(Br)c1 9415347 IIJGOADXXQAZQF-HNNXBMFYSA-N 464.385 4.427 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccc1C 9493689 XJHDAMMWDTYIKM-IBGZPJMESA-N 492.041 4.170 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 9594712 RXKSWFHCRCZCAC-CTNGQTDRSA-N 494.642 4.076 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1O 9663807 DWZZTDMRYKNMEY-UHFFFAOYSA-N 450.875 4.246 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)cc1 9744107 AOTCSDRBPDXLBO-UHFFFAOYSA-N 457.537 4.090 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3nccs3)nc3c(oc4ccccc43)c2=O)c1 9749797 VSRZFXGZYGCKRY-UHFFFAOYSA-N 478.555 4.387 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1C 9812326 ZHNCOEDZHPIURP-MRXNPFEDSA-N 466.504 4.006 0 40 JIAB CCOc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)c(=O)oc12 9883522 BZSSYYHFPDAXQP-UHFFFAOYSA-N 492.553 4.265 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10055163 PJZPNKQNEHGFAN-UHFFFAOYSA-N 455.605 4.075 0 40 JIAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)cc1O 10355100 AZMZJRHPLDXBDP-QFIPXVFZSA-N 480.546 4.054 0 40 JIAB C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)N(c1nccs1)C1CCCCC1 11207200 LQVOOZHJHIAJSM-ZDUSSCGKSA-N 450.944 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2nccs2)cc1 11695906 YOIGYBPCEDMVON-UHFFFAOYSA-N 470.601 4.405 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)sc2c1CCCC2 11915903 LEBDSYVHFFEORI-UHFFFAOYSA-N 468.575 4.369 0 40 JIAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(CCc3ccccc3)C2=O)cc1 12420395 VBVBQLRBYLLPSI-VWLOTQADSA-N 481.474 4.215 0 40 JIAB biogenic COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2c1=O 12592212 BQFJYAOWYSMNOF-UHFFFAOYSA-N 453.442 4.246 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)N(C)CC(=O)Nc3cccc(OC)c3)s2)cc1 12607382 POYXDYICMQRTOW-UHFFFAOYSA-N 471.608 4.042 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)c1cnccn1 12635114 JRRURUBUEQEBFU-JOCHJYFZSA-N 452.505 4.443 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnc(-c3cccnc3)n2C)cc1 12785790 LCSOPZXFXZMFRV-UHFFFAOYSA-N 451.577 4.273 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12809572 PFSIUYAIIYVPNE-OAHLLOKOSA-N 461.349 4.155 0 40 JIAB CCn1ncc2c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc(-c3cccs3)nc21 12814433 WGVWCMGUWVOSQC-IBGZPJMESA-N 467.620 4.045 0 40 JIAB CCCCn1c(N)c(N(CCC)C(=O)c2csc(-c3ccc(C(C)C)cc3)n2)c(=O)[nH]c1=O 12822710 GPIJIMIHQQIMOU-UHFFFAOYSA-N 469.611 4.223 0 40 JIAB COc1ccc(N(Cc2ccccc2)C(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 12926486 CWZBAUFHJKTCRC-UHFFFAOYSA-N 494.613 4.338 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3sccc3[C@@H]2c2ccccc2)c1 13016787 OGNHUUOQEGHAPU-QHCPKHFHSA-N 490.050 4.238 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C(C)=O)cc2CSc2ncccn2)c1 13041721 JHYCTORASLSDER-UHFFFAOYSA-N 499.614 4.221 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc2c1CC[C@@H](C)C2 13056016 YCSSHDOSCOULPX-MRXNPFEDSA-N 476.042 4.464 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CNC(=O)c2cccs2)o1 13506001 PTACQXIVOOAFKC-JOCHJYFZSA-N 459.612 4.054 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13506409 HHDZOOGNODWALM-DEOSSOPVSA-N 495.601 4.303 0 40 JIAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(C1CCN(Cc2ccccc2)CC1)CO3 13593252 UTIHXSJPDNRTRJ-UHFFFAOYSA-N 490.600 4.414 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@H]1CCCc2ccccc21 13623480 VESLCLUEDPOBHS-WMDMVVLCSA-N 479.621 4.380 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(F)cc2)cc1OC 13648975 JAMJYMAIUMYDQO-UHFFFAOYSA-N 484.549 4.018 0 40 JIAB CCOc1cccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 13668424 YXWJVGZJLJXHAU-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc1 13829314 KADHJQRVRNVNLM-IYBDPMFKSA-N 486.619 4.377 0 40 JIAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1c1nc(-c2cccnc2)nc2ccccc12 14069242 YDKLGVSZGLXALL-QFIPXVFZSA-N 470.529 4.376 0 40 JIAB COc1ccccc1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1 14135600 JOYQKXGJZRKXIJ-UHFFFAOYSA-N 495.439 4.098 0 40 JIAB O=S(=O)(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1cccc2cccnc12 14235239 GSNUFFQKFKHJMD-UHFFFAOYSA-N 461.316 4.182 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1OC 14291938 BMCQKNLGPRYIMT-UHFFFAOYSA-N 450.866 4.308 0 40 JIAB CC[C@H](NC(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1ccc(Br)cc1 15043911 SINRWMSVDNPKHG-IBGZPJMESA-N 474.399 4.073 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 16022702 RFDXZAOZNLLMMC-CQSZACIVSA-N 453.391 4.372 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16740767 BBJMXPPXSIGXGJ-XOYGFPHKSA-N 464.562 4.061 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cccc(-c2nc(-c3ccc(C)cc3)no2)c1=O 16843477 ISNRPOLBMNGIRD-UHFFFAOYSA-N 450.882 4.174 0 40 JIAB COc1cccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)c1 17243719 UDNSWRJQQYRMCJ-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1c[nH]c2ccccc12 17947974 XOFNAIXYRGKGAW-HNNXBMFYSA-N 451.527 4.088 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19820348 IDVBQLBDOSBUOV-ZEQRLZLVSA-N 485.540 4.369 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1Cl 20492807 LOQGWNCXAIXUNA-HXUWFJFHSA-N 466.987 4.317 0 40 JIAB COc1cccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c1 20494210 YDNZTAQUGCJKDB-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB O=C(COC(=O)c1cc2sc3ccccc3c2s1)NCc1ccccc1CN1CCOCC1 22000211 KZTUPZBRJMAVDP-UHFFFAOYSA-N 480.611 4.421 0 40 JIAB CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(I)cc1 22257668 PUELANQTCPAZDT-UHFFFAOYSA-N 477.302 4.157 0 40 JIAB Cc1cc(NC(=O)CSCC(=O)Nc2ncc(Cc3ccc(C)c(Cl)c3)s2)no1 22880634 WOFFQQHWGRWLSF-UHFFFAOYSA-N 450.973 4.303 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 22908273 LWBJWYIECNFYED-HXUWFJFHSA-N 457.958 4.395 0 40 JIAB O=C1CCCN1Cc1ccc(-c2ccccc2CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 23080752 YUEZCOURFKNPJC-UHFFFAOYSA-N 474.504 4.372 0 40 JIAB O=C(NCCSCc1ccc(Br)s1)[C@H]1CCCN(C(=O)c2cccs2)C1 23151407 SPLJQUQFNRJVRR-ZDUSSCGKSA-N 473.483 4.474 0 40 JIAB Cc1ccc(-c2csc3nc(CN[C@H](CN4CCOCC4)c4ccccc4)[nH]c(=O)c23)s1 23248889 JVWLHXVGFGSQOG-LJQANCHMSA-N 466.632 4.185 0 40 JIAB Cc1cc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)c(C)n1C[C@@H]1CCCO1 23990237 BYUNWWCVYLSJGZ-QFIPXVFZSA-N 480.634 4.345 0 40 JIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606459 IWPQKZPNEOFXCM-NSHDSACASA-N 452.907 4.460 0 40 JIAB O=C(CCCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1F 25130758 DZKMBGWMSHPPPW-UHFFFAOYSA-N 495.985 4.490 0 40 JIAB CCc1ccccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32640066 DGFQDMRVZAKFMZ-OALUTQOASA-N 498.457 4.269 0 40 JIAB CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)cc1 32668304 QFCNRJSIIKSWSM-UHFFFAOYSA-N 469.541 4.350 0 40 JIAB Cc1nc2ccc(C(=O)N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)cc2nc1C 32796936 WBABKPZBQSRLQT-UHFFFAOYSA-N 461.566 4.467 0 40 JIAB CC(=O)N[C@H](CC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C)c1ccccc1Cl 32937498 DQIJDXBYATZGQZ-LJQANCHMSA-N 459.955 4.197 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)c1 33272025 UUQYJCIOTUJKHS-UHFFFAOYSA-N 450.516 4.148 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(OC)cc(OC)c1)C(c1ccccc1)=N2 35372961 UWZPMLXEGROVME-UHFFFAOYSA-N 466.607 4.089 0 40 JIAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 40052669 LYBSEBCXZUJFOM-UHFFFAOYSA-N 453.926 4.122 0 40 JIAB CCc1ccc(N(CC)C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1 44839681 JRIBXKBXPNSKEX-UHFFFAOYSA-N 455.558 4.021 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)Cc1ccc(Br)cc1F 62613651 ULAZIEQOQWWWGF-UHFFFAOYSA-N 497.308 4.397 0 40 JIAB C[C@H](C(=O)Nc1cccc(Cl)c1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 62626939 PXLHETDPPGAUEH-MRXNPFEDSA-N 492.428 4.480 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3cc(C)[nH]c3c2=O)cc1 67237137 NXDNTDJKWSVNKB-UHFFFAOYSA-N 460.559 4.157 0 40 JIAB Cc1cc(Br)ccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 67689513 ITFIWRZEAHJJME-UHFFFAOYSA-N 498.402 4.177 0 40 JIAB CC(C)S(=O)(=O)Nc1ccc(F)c([C@@H](O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F 95938282 RFOLFQUFLMPFQA-NRFANRHFSA-N 458.490 4.135 0 40 JIAB COc1cc([C@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)ccc1OC(C)C 96117168 IVODNNWHUIIYIG-MGPUTAFESA-N 461.584 4.289 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CCCC3 100386140 PRMWOMLQVSZVEI-UHFFFAOYSA-N 451.621 4.231 0 40 JIAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(OCC)ccc3n2C)cc1 100860502 PIGMOAUVXILYJS-WCWDXBQESA-N 475.636 4.190 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1C 101164807 BZZBPOCWGQMGRN-NRFANRHFSA-N 451.596 4.235 0 40 JIAB CC[C@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 101231867 QZMZBGTZXZXKEZ-XPOUIUQRSA-N 455.510 4.062 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4cccs4)N4C=Cc5ccccc5[C@H]4[C@@H]3C2=O)cc1 101592358 QPQFCBGRFQUYRQ-LWSSLDFYSA-N 484.533 4.072 0 40 JIAB O=C(CN1CCC[C@@H]1[C@@H]1CCCN1Cc1ccccc1)NCCc1ccc(OC(F)F)cc1 106866734 DZAOHXYYTJFWSW-BJKOFHAPSA-N 457.565 4.076 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 108071090 MPHLSGVWMYVNJS-UHFFFAOYSA-N 482.558 4.049 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 142840996 UXIHSKNUKCEMID-FCYPAOMHSA-N 450.563 4.327 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCCCC1 222939847 AWHVXYMBCXRYFR-GOSISDBHSA-N 456.608 4.240 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C)C(=O)NCCC2=CCCCC2)cc1 222999573 VWXUSSUVYOHQKI-OAQYLSRUSA-N 450.579 4.498 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC)c(Br)c1 222999787 QJUBQGJUHGVDKA-HXUWFJFHSA-N 461.400 4.252 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 223216694 AGFVXLZROCYEMX-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl 223297601 OJORJLVHSUGRKI-UHFFFAOYSA-N 489.381 4.147 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 223551288 FZSPROJRKDYSAH-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 223802062 GZWFUDFFXQWBLV-MRXNPFEDSA-N 481.014 4.413 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NCC(C)C)c1 224442848 LRFOAJWDBKLSSY-SFHVURJKSA-N 491.426 4.334 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccc(F)cc1F 224812713 RVPIECPKVAYMIC-UHFFFAOYSA-N 459.518 4.136 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224904073 NDNLJJAGLDAWJK-OAHLLOKOSA-N 483.392 4.333 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225544538 NANPLKQJGXIDKI-KRWDZBQOSA-N 463.965 4.395 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1 225568225 GXYJCWAISOPJCQ-OUIFVKKZSA-N 489.645 4.372 0 40 JIAB CCCOc1ccccc1CCCNC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225733122 ZBSODWWOMRMIQX-UHFFFAOYSA-N 460.640 4.387 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC(C)(C)C)n1 225895385 XVPYIJQBHAPRMA-LJQANCHMSA-N 467.687 4.267 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2cncc(-c3cncnc3)c2)C1 257207574 BIJDGCAODGUNSV-IBGZPJMESA-N 452.518 4.449 0 40 JIAB CCOC(=O)[C@H](c1cccc(Nc2cc(C)n[nH]2)n1)C1CCN(C(=O)C2CCCCC2)CC1 257269095 MOOBEJIOGHRCRQ-QHCPKHFHSA-N 453.587 4.322 0 40 JIAB O=C(O)C[C@@H](O)c1cc(Br)c(Br)c(Br)c1Br 309350884 DISBHABZCQWQDH-RXMQYKEDSA-N 481.760 4.245 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1Cl 408531352 MVFBBTRBINJPCM-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1OC 408554368 RSUMLDKQLZUGKQ-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)Sc2nnc(Cc3cccc4ccccc34)n2C)cc1OC 408560885 QEYDYBYZKGCKIJ-SFHVURJKSA-N 490.629 4.416 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408601476 BBMIUMBGGUFIRP-UHFFFAOYSA-N 467.740 4.450 0 40 JIAB CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 408609515 TWBKUFLTXBKJFT-OAHLLOKOSA-N 460.939 4.446 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408617391 AZRYHNBZXWCUCX-UHFFFAOYSA-N 488.606 4.142 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)c1 408635529 DDHLDTICIZAEOU-UHFFFAOYSA-N 479.042 4.279 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408651432 CJMKPNUTFZKYNV-BHIYHBOVSA-N 480.948 4.287 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408666157 ZZOPTNZCTFPPOO-WWEWDKITSA-N 452.938 4.390 0 40 JIAB Cc1nc(S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)O)n[nH]1 409191927 QOUOTNKULQMVHH-GRSHGNNSSA-N 451.483 4.063 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(Br)c1OC 409211764 KBQLFRBJPRGKDP-ZRRZQRFHSA-N 472.357 4.234 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)OC(C)C)c3)C(=O)[C@H]12 409343296 DWXJUSQMGXUPKL-GSMJDOOGSA-N 479.532 4.392 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)N[C@@H]2CCCC[C@@H]2C)n1C 409363306 VMVFOSLTLKCQIR-GDZNZVCISA-N 484.453 4.400 0 40 JIAB CC(C)CCN(CC(=O)O)C(=O)c1cnc(N(C)CCc2ccccc2)nc1CC1CCCC1 585266695 GIIBDDFPBULCCH-UHFFFAOYSA-N 466.626 4.461 0 40 JIAB CC(C)c1nnc(CCC(=O)N2CCOCCOc3ccc(F)cc3Cc3cccc(c3)C2)o1 643581894 AVISSCDJZALOPW-UHFFFAOYSA-N 467.541 4.293 0 40 JIAB Cc1ccccc1NC(=O)N1CCC2(CC1)[C@H](C(=O)N1CCC1)c1ccccc1C(=O)N2C(C)C 1549174668 OTIWZBHZAIWZHO-DEOSSOPVSA-N 474.605 4.242 0 40 JIAB CN(C)c1ccc(CCC(=O)N2CCC3(CC=CCCOc4ccccc4C(=O)NC3)CC2)cc1 2037818684 LSDLYXJBIXRAHP-UHFFFAOYSA-N 475.633 4.453 0 40 JIAB COc1ccc(C2(C(=O)Nc3ccc(C(=O)NCCc4ccccc4)cc3)CCOCC2)cc1 658312 FJFKXZRGJNOIRZ-UHFFFAOYSA-N 458.558 4.355 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4ccc5c(c4)OCO5)nc23)cc1 862900 SXSAEFCMOYMPHG-UHFFFAOYSA-N 470.407 4.082 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)cc1OC 932321 QBKJXEBIXUFOGD-UHFFFAOYSA-N 459.616 4.266 0 40 JIAB CCCc1nc2sc3c(S[C@H](C)C(=O)N4CCOCC4)ncnc3c2c2c1CCCC2 1251106 JFYMIPNNJQPALB-CQSZACIVSA-N 456.637 4.410 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 1299365 VUAWYXMENBVDAX-KRWDZBQOSA-N 458.605 4.259 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)c(C)c1 1346439 WTTBSUDRGRFVLB-UHFFFAOYSA-N 461.547 4.340 0 40 JIAB CCN(CC)c1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)cc1 1439648 IJYBRKCVGGQZIJ-RUZDIDTESA-N 481.593 4.426 0 40 JIAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(F)cc1 2219395 FAGDSBOVRYGMMT-JOCHJYFZSA-N 481.549 4.347 0 40 JIAB COc1cccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3C=C(C#N)C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC 2423160 UATADZYKUJRVTI-VXNXHJTFSA-N 496.563 4.498 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(F)cc1 3465303 JPBFFWKVIHSVSZ-UHFFFAOYSA-N 473.909 4.270 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2)CC1 4109448 FKTRMLXKEOJQAZ-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)N3CCN(c4ccccc4)CC3)c3c4c(c(=O)oc23)CCC4)O1 8791394 FWKYBMKXUJCXII-UHFFFAOYSA-N 488.584 4.113 0 40 JIAB biogenic CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O 8825259 BZTVHZDJYYHFMF-UHFFFAOYSA-N 487.556 4.103 0 40 JIAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCCc1c[nH]c2ccccc12 8855601 SZKJMMADYSRWMZ-UHFFFAOYSA-N 453.877 4.334 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(Br)cc2)CC1 8904467 DHZVEUJRRHTCKG-UHFFFAOYSA-N 494.817 4.425 0 40 JIAB Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(Br)c1 9120045 HJXHWNCKIQIEGF-UHFFFAOYSA-N 480.428 4.373 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](c1ccc(Cl)cc1)C(C)C 9125503 PXYZVDFZRQWDDF-OAQYLSRUSA-N 450.988 4.048 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2ccco2)cc1 9287982 XILPGMZDJVBDMO-NRFANRHFSA-N 495.919 4.476 0 40 JIAB O=C(OCc1ccc(Cl)cc1Cl)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 9376356 XDJKVLDHBCGIDE-UHFFFAOYSA-N 474.270 4.410 0 40 JIAB CCCn1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nc2cc(Cl)ccc2c1=O 9398658 HMDSXIKIRPQWIZ-UHFFFAOYSA-N 487.025 4.232 0 40 JIAB COc1ccc([C@H]2CC(=O)N(Cc3cccc(F)c3)c3ccccc3S2(=O)=O)cc1OC 9416730 YXHWNXIAEBULHY-HSZRJFAPSA-N 455.507 4.295 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1cccc(OC(C)C)c1 9429497 XSJVCBVNLZXJSZ-QHCPKHFHSA-N 450.535 4.086 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 9461304 ZDZMUKFOADDSIT-UHFFFAOYSA-N 472.339 4.435 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)CSc2nnc(-c3ccccc3F)n2CC(C)C)c1C 9703450 YDLWHBUAQCLNDH-UHFFFAOYSA-N 469.586 4.204 0 40 JIAB C[C@@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 9865088 UTRVROUZLZWNSB-UZLBHIALSA-N 456.999 4.287 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3OC)cc2)c(OC)c1 9886194 DJZNZXWAEFBFLY-OVCLIPMQSA-N 468.531 4.165 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(C)cc2)cc1 10110244 LLHNZEINDFJXFO-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10330391 IBDUGSDFFISCEI-UHFFFAOYSA-N 470.522 4.139 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@@H](C)c3ccccc3)c12 11696228 BOOXXUQFMQJTBT-MAUKXSAKSA-N 480.615 4.319 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(F)cc3)n2)o1 12477344 IPAZSSDBZFCEOU-HSZRJFAPSA-N 490.539 4.070 0 40 JIAB O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12559689 BDQDGSIDUCWNLS-UHFFFAOYSA-N 499.807 4.184 0 40 JIAB Cc1ccc(-c2cn(-c3ccccc3)c(SCC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)n2)cc1C 12627724 KZWBLFPTXQQBKQ-QHCPKHFHSA-N 495.670 4.426 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccccc4F)CC3)s2)cc1OC 12742386 SJWOYVPKSWLGJE-UHFFFAOYSA-N 455.555 4.233 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1ccccc1OCc1ccccc1 12744586 INYWCDOAQUPEIS-UHFFFAOYSA-N 452.532 4.008 0 40 JIAB O=C(COc1ccc(F)cc1Cl)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 12974959 AGBHVZVIIDDHIK-GFCCVEGCSA-N 456.827 4.326 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1 12998095 JRDAKZONTUBBHI-LZCJLJQNSA-N 475.314 4.207 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCC(=O)c2cc(C)n(CCCOC)c2C)nc2ccccc21 13031194 NPLCLYVBJLWYJC-UHFFFAOYSA-N 481.593 4.010 0 40 JIAB CCOc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc([C@H](C)CC)cc2)CC1 13038016 KCQOGLBVHDBFMV-LJQANCHMSA-N 458.624 4.308 0 40 JIAB CC[C@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13065000 YOYFEZKWDWKVER-HSZRJFAPSA-N 452.603 4.064 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OCc2ccc(Cl)cc2)cc1 13102450 GYOXDRNNAWUDJC-UHFFFAOYSA-N 466.921 4.416 0 40 JIAB COc1ccc(NC(=O)c2ccc(COC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cc1 13112660 BGSUCOFYCUGNKV-UHFFFAOYSA-N 494.569 4.089 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N1CCN(C(=O)c2ccco2)CC1 13117484 QNKNSOBLHRSMJD-UHFFFAOYSA-N 464.572 4.028 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495451 ODNOZADXVRXTOZ-RBBKRZOGSA-N 452.603 4.100 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1 13506484 SHGIASXGNNOEEN-RUZDIDTESA-N 490.629 4.405 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686571 WQSGVLFUBANOSQ-PGRDOPGGSA-N 459.612 4.015 0 40 JIAB CS(=O)(=O)N1CCC[C@H](C(=O)Nc2nc(-c3ccc(Cc4ccccc4)cc3)cs2)C1 13790311 VJXGGNDJORVCEA-FQEVSTJZSA-N 455.605 4.011 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccc(C)cc3)c2C)c1 14640679 WGGJVNOQHWDHRZ-XUDAUXSOSA-N 491.588 4.308 0 40 JIAB Cc1ccc(C)c(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(C)c(Cl)c2)C(=O)CS3(=O)=O)c1 15728290 OBORRTLKQXLQKK-SANMLTNESA-N 495.000 4.426 0 40 JIAB CCOC(=O)c1ccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@H](C)COC)cc1 15911842 FSVXKRLVRFLVRI-CVPAYYDFSA-N 467.547 4.164 0 40 JIAB CCCCOc1ccc(C(=O)Oc2coc(CSc3nnc(NC(C)=O)s3)cc2=O)cc1 16047725 DFUHHNVZDGEIHZ-UHFFFAOYSA-N 475.548 4.140 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1S(=O)(=O)N(CC)CC 16126586 ROYBIFCXCPPGPI-UHFFFAOYSA-N 462.593 4.070 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16639194 QHLGKRNSCJHCII-UHFFFAOYSA-N 451.342 4.453 0 40 JIAB NC(=O)COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 16742613 JQRXZUYMCNIKEJ-QHCPKHFHSA-N 474.900 4.056 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903010 XLGGBAHDRDQTIE-NQIIRXRSSA-N 475.520 4.144 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)[C@@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 17086335 PYQWCHXGTGHCMD-RUZDIDTESA-N 451.530 4.462 0 40 JIAB CCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nnc1-c1ccc(NC(C)=O)cc1 19929364 YRKBVHPQURRCMY-UHFFFAOYSA-N 480.550 4.283 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)c(C)c1 19931324 BCLPDVVYJFJVML-QHCPKHFHSA-N 471.022 4.471 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(OCc3ccccc3)cc2)Oc2ccc(Cl)cc21 20110485 IJYAHLAYIBTRCQ-JOCHJYFZSA-N 472.950 4.085 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OCc2ccccc2)cc1 20802169 OXTSFWSGQSPNMS-IZZNHLLZSA-N 499.567 4.377 0 40 JIAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)c(C)n1Cc1cccs1 20833662 LCSZYNIFDCWUDY-UHFFFAOYSA-N 489.391 4.133 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)S(C)(=O)=O)cc1 22231891 XWSJUWYFJHYSLV-JOCHJYFZSA-N 480.630 4.478 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 22232877 WGQRTBNGQYRPFM-RUZDIDTESA-N 482.577 4.365 0 40 JIAB C[C@H](NC(=O)[C@@H](C)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1 22912022 OPICUQDXMMTZFM-LSDHHAIUSA-N 454.409 4.033 0 40 JIAB Cc1oc(-c2cccs2)nc1CC(=O)N1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1 24819819 MDINACGWQTZWEA-INIZCTEOSA-N 463.563 4.209 0 40 JIAB COC(=O)c1ccc(CN(C)C(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1 30515178 KPYSOAUPTRVMIH-UHFFFAOYSA-N 475.570 4.269 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)n1 30755508 VADCNGSWJZCYFO-MRXNPFEDSA-N 474.970 4.262 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 31524560 LFJNDHFGTBFTON-JOCHJYFZSA-N 490.069 4.043 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(CCOc2ccc(Cl)cc2)CC1 32106327 CBBJPWKURYHQCC-OAQYLSRUSA-N 492.801 4.406 0 40 JIAB CC(=O)c1c(C)cc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 32624119 NLXWJOHMRREIOQ-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(-c2ccc(F)cc2)o1 32731875 JOXNYZHCTXEPFO-UHFFFAOYSA-N 451.454 4.002 0 40 JIAB O=C(Cn1c(CN2CCOCC2)nc2ccccc2c1=O)Nc1ccccc1Sc1ccccc1 32957977 OFZGEROBVSUBTA-UHFFFAOYSA-N 486.597 4.019 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c2)c1 33028299 YCSQGBQKRLMGGR-YRNVUSSQSA-N 475.614 4.267 0 40 JIAB CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)cc1 33039639 YXHJAOQQXRNZEG-UHFFFAOYSA-N 490.994 4.065 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 33700952 SNHMAMWLBQQPED-UHFFFAOYSA-N 467.566 4.021 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc(Cl)cc3)C2=O)o1 33735718 XOPKHRMPAPJYPS-UNOMPAQXSA-N 496.903 4.400 0 40 JIAB CCOC(=O)c1ccc(N(CC2CC2)C(=O)C2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)cc1 48375370 HVOUGZKJLYSUDV-UHFFFAOYSA-N 494.588 4.176 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(N4CCCC4)nc3c2)cc1 48990392 TVRMLLYDEVDUTA-UHFFFAOYSA-N 472.520 4.064 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1 49006703 MFLNMMXEVAYIIG-UHFFFAOYSA-N 451.571 4.290 0 40 JIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316384 KVAUTYGZVQDCQD-UHFFFAOYSA-N 482.650 4.295 0 40 JIAB Cc1nn(-c2ccccc2)c2nc3c(cc12)CN(C[C@H](c1ccccc1)N1CCOCC1)C(=O)O3 57762209 MEFLZTAAOIWOQX-XMMPIXPASA-N 469.545 4.117 0 40 JIAB C[C@H]1C[C@H](C)CN(Cc2ccccc2CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)C1 59286650 TZIUZRRCNXPMRL-GOTSBHOMSA-N 477.649 4.098 0 40 JIAB CCN(C(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1OC)C2)c1cccc(C)c1 67291258 MVNOPJYSAQBUBJ-UHFFFAOYSA-N 478.618 4.203 0 40 JIAB COc1ccc(OC)c(-n2c(CN3CCN(c4ccc(C)cc4)[C@@H](C)C3)nc3ccccc3c2=O)c1 68741483 FJBBEUHNVQKBTN-NRFANRHFSA-N 484.600 4.422 0 40 JIAB C[C@H]1Oc2ccc(NC(=O)c3ccsc3NC(=O)c3ccc(Cl)cc3O)cc2NC1=O 84678151 RWVITFDOIFEZTI-SNVBAGLBSA-N 457.895 4.331 0 40 JIAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccccc3)[C@H]2C1=O 100609746 ACHCBYBCHFOCKE-SZDYRSFISA-N 492.578 4.074 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1=O)N1CCOCC1 214306127 RWGXSTCXZOFPJD-LPYMAVHISA-N 495.988 4.238 0 40 JIAB O=C(Nc1ccccc1)/C(=C\c1cccnc1Cl)C(=O)N1CCN(c2ccccc2F)CC1 215740503 RHTLTEVPDNKZNM-LVZFUZTISA-N 464.928 4.245 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222546222 HFGXTMVUHWLORB-AUSIDOKSSA-N 470.610 4.367 0 40 JIAB O=C(NCCSC1CCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 222661733 RYKWOBYIIXLQIC-OAHLLOKOSA-N 479.495 4.327 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 222921714 LWMDXLFZGNOCHX-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB CC(C)CSc1nnc(NC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)s1 223357666 XUEPKACTPXUYNB-UHFFFAOYSA-N 463.050 4.125 0 40 JIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 223463141 SJEOHFSOVUNVHG-FQEVSTJZSA-N 463.441 4.278 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223495204 RWXUHFKCCUTJPG-VWLOTQADSA-N 490.575 4.306 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1C 223934834 TZXPNLCAOAZLTG-SFHVURJKSA-N 499.460 4.347 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2)cc1 223994342 WDCDSMLVXLPHON-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1cccc(CN2CCCC2)c1 224604330 CRARMLIZLAFBEP-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 224662429 COEYUXIMXNQAQQ-UHFFFAOYSA-N 463.603 4.403 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3C)no2)cc1NC(=O)C(C)C 224678937 SEKSBTUXDVIWAH-UHFFFAOYSA-N 474.608 4.182 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)[nH]c2C)cc1Cl 225234478 PONOZWRNNZKNDM-FGZHOGPDSA-N 469.998 4.442 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1sccc1C 225659499 QIIMHHZFIPCADK-RTWAWAEBSA-N 452.605 4.461 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1C 226058141 IIPJAKGQWXZTNM-UHFFFAOYSA-N 459.593 4.085 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)C[C@@H]21 257209201 BPJHUZNGBAAFLI-RBBKRZOGSA-N 471.575 4.105 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)NCCc1ccccc1 408550841 FTLNTXFLUQLOKP-UHFFFAOYSA-N 478.492 4.244 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccc(C)cc2)cc1OC 408602998 DSOHDIODXILNLE-NRFANRHFSA-N 496.629 4.345 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 408616190 XAENGSRNDZGONC-SFHVURJKSA-N 477.948 4.270 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408654442 BPOPNKHWSBXVBS-KYNGSXCRSA-N 468.937 4.370 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408659299 KPRKKGCSOYJCOU-AJSBUHFISA-N 472.541 4.026 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c(C)c2)cc1 408669618 XLIGZQLAMMXAQL-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)C2CCCCC2)cc1OC 409005243 SXQXOMRMHKPCRG-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)c(C)cc1OC 409051209 BVNVIQDUWZXXAX-MOSHPQCFSA-N 468.575 4.112 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 409061084 UXOIKCTVUPQOAF-CIPQKONYSA-O 483.773 4.119 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2cccc(Cl)c2)cc1 409173018 KOGAXXSDNCENPT-UHFFFAOYSA-N 450.988 4.383 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)cc2)cc1 409180148 WDHXHVFWLGXNQW-UHFFFAOYSA-N 480.538 4.113 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1C 409325059 WKUULIAPFMWPDC-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)N[C@H]1c1ccccc1OCC 409337311 SKGZLGQDOYSXAP-QFIPXVFZSA-N 453.564 4.295 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1cccc(OC)c1 409350184 ULIJQYDUPHFHIN-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCC(=O)NCc2ccccc2)cc1 409378709 QQJJLXUSMIAEMV-HSZRJFAPSA-N 463.559 4.150 0 40 JIAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3cccnc3)c2)cc1 585262066 JAOSNLUKWFDYRH-SANMLTNESA-N 458.562 4.056 0 40 JIAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@@H]4CCc5c(Cl)cccc54)CC3)cc2NC1=O 589668666 HFZWEWQPTOMEIY-JLTOFOAXSA-N 467.953 4.351 0 40 JIAB COc1ccccc1N(C)CCC(=O)N1CCN(C)CCCN(C(=O)CC(C)C)c2ccccc2C1 643554946 PWPWTTRQEIWFME-UHFFFAOYSA-N 494.680 4.265 0 40 JIAB CC(C)(C)c1cc(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)[nH]n1 643559320 FHTWTENSOMFDMS-AREMUKBSSA-N 452.599 4.312 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)C(=O)N1 643571336 GYWPCSFDRBJLRF-LJQANCHMSA-N 460.578 4.095 0 40 JIAB O=C(NCCc1ccccn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584454 NARFETLBWUNOBX-UHFFFAOYSA-N 471.605 4.150 0 40 JIAB CNC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2)cc1Cl 1565525053 ZAWAYPDJXPYHHS-ORPRQQJZSA-N 458.002 4.092 0 40 JIAB CN(C(=O)c1cccc2c1OC[C@@H](O)[C@@H](O)CCN(Cc1ccccc1)CCCCC2)C1CCC1 1615120052 JRFBSAFFHJONAI-RRPNLBNLSA-N 480.649 4.030 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1cccc(F)c1Oc1ccccc1 2037873277 IIONJZHGVOREKG-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)cc1 1334239 YOGAPMCZDRQLFR-OAQYLSRUSA-N 484.604 4.189 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)c1C 1376166 IDLKAQDGIDQCNR-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(OC(F)(F)F)cc1 1401376 RCSSBZOJFOGPGI-INIZCTEOSA-N 450.866 4.180 0 40 JIAB CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 2361590 KRPHPMUYFQSXLY-UHFFFAOYSA-N 451.483 4.272 0 40 JIAB COC[C@@H](C)n1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 2629328 GZSGVNULAJWNLD-VXGBXAGGSA-N 467.378 4.425 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)n1C[C@@H]1CCCO1 2661110 LCSVOBDHVXJOQH-NRFANRHFSA-N 486.524 4.124 0 40 JIAB O=C(O)c1ccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)c(Cl)c4)c(=S)[nH]c3c2)cc1 2970789 OOIVPODGQVLBDM-UHFFFAOYSA-N 483.908 4.469 0 40 JIAB COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccc(C(C)=O)cc1 3259608 AVXJDMKYKRPEGS-HNNXBMFYSA-N 472.542 4.137 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3C[C@@H]2C)cc1 3332266 LBXIWUQFHQIHKZ-IBGZPJMESA-N 450.560 4.258 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12 3509718 PMFZNNHFLADIDV-UHFFFAOYSA-N 456.527 4.076 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 8438210 XJZYVHNWRZQUMA-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccccc1 8582645 CVFQTODNXGGXKJ-UHFFFAOYSA-N 464.566 4.065 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CC=C(c2ccccc2)CC1 8985557 OKJKYVSSNXVMEO-UHFFFAOYSA-N 478.536 4.422 0 40 JIAB COc1ccc(Cc2nnc3sc(CCc4c(C)nn(-c5ccccc5)c4C)nn23)cc1OC 8990558 VXAXRAOREUYYDN-UHFFFAOYSA-N 474.590 4.382 0 40 JIAB O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)Nc1ccc(F)cc1 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4.194 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cccc(OCc2ccccc2)c1 9729510 KUNKWNWGDKTBBC-UHFFFAOYSA-N 477.520 4.406 0 40 JIAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCC2 9745615 YOKCBEVHPYCTSA-UHFFFAOYSA-N 469.438 4.111 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CC1 9782322 YCGVJOOTTIANKQ-NRFANRHFSA-N 454.954 4.327 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1 9866310 OBTKIZKBCXRVHR-GOSISDBHSA-N 456.568 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3C)C2)cc1Cl 9974665 KPLKVOUDGGQZLH-CQSZACIVSA-N 457.379 4.350 0 40 JIAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)NCc1ccco1 10028420 AJYNNSWTFLVXDM-UHFFFAOYSA-N 468.604 4.082 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCS(=O)(=O)c1ccc(OC)cc1 10029283 CMARYUIANXQRKU-UHFFFAOYSA-N 473.572 4.403 0 40 JIAB O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1cccs1 11796762 RTWBIUQMGSPYCE-UHFFFAOYSA-N 461.012 4.392 0 40 JIAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc3nc(N4CCCC4)sc3c2)c1 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452.576 4.072 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 13880172 SIXKRCGMCACWEK-GOSISDBHSA-N 472.640 4.229 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2cccc(C(=O)NCc3ccccc3)c2)c1 14019541 HZCAEALHBHUSMV-VWLOTQADSA-N 474.557 4.376 0 40 JIAB COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 15440066 WFQKTCWLJHFKPV-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4ccc(OC)cc4)c3c2=O)cc1 16845270 HEKVDXXXRHGSSF-UHFFFAOYSA-N 486.503 4.195 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1 16903209 FAAAWRJWDHKUJN-FPOVZHCZSA-N 457.530 4.005 0 40 JIAB CC1(C)Cc2c(sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)c2C(N)=O)C(C)(C)N1 17242863 PTFPXBWKZXOYBA-UHFFFAOYSA-N 461.587 4.490 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@H](C(=O)NC1CC1)c1ccccc1 19356771 JOJYSCQAMZGRBZ-QHCPKHFHSA-N 482.533 4.112 0 40 JIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1CCCN1CCOCC1 19882080 LUNWKBGWBZEBRG-NRFANRHFSA-N 473.356 4.367 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(=O)(=O)N(C)C)c1 20244938 RYIBOGORHSYJEW-UHFFFAOYSA-N 463.909 4.227 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1C 20485055 WHHRECIKSQNUIH-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1 20981697 YOYCLQVNLPAEPR-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2cccc(C)c2C)CC1 21176800 YZJROPDVTMNJFA-UHFFFAOYSA-N 489.641 4.390 0 40 JIAB CCc1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1 22276926 WFCBUTVZVZGJFT-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB Cc1ccc(C)c(-n2cnn(CN3CCN(CCOc4ccc(Cl)cc4)CC3)c2=S)c1 22816357 VOXAOYWNLRCFBD-UHFFFAOYSA-N 458.031 4.328 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccccc3F)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 23128245 MLKXGIBIUKCONN-GOSISDBHSA-N 478.549 4.466 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)c(OC)c1 23687896 ZFZFBHGBPBFTSA-HXUWFJFHSA-N 487.603 4.009 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@H]1CN(Cc2ccccc2Cl)CCO1 23956643 CDJSMAWWEHHZCM-HSZRJFAPSA-N 475.976 4.036 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)cc1F 25200342 VOFCXIVMBQHZTA-UHFFFAOYSA-N 453.539 4.106 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC 25614858 DFIZJWFCNFQSSS-WZJJSRHISA-N 454.611 4.480 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1C 29759740 HXZPEUVFKGDMFS-UHFFFAOYSA-N 487.525 4.443 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)[C@H]1CCCN(C(=O)c2cccs2)C1 32759919 IDMZVTBZWHFSER-HNNXBMFYSA-N 455.561 4.134 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3)C(=O)[C@H]2C1 35900447 SAOYEBSVQYIHDU-FOVJLYNBSA-N 472.541 4.108 0 40 JIAB CC(C)(C)OC(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C 36488444 XKRUSPJJCNJSEP-DEOSSOPVSA-N 476.643 4.419 0 40 JIAB CSCC[C@@H](NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1)C(=O)O 36585511 INLSSXHIJZXUPU-GOSISDBHSA-N 475.950 4.123 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(F)ccc5F)n4ccn3n2)cc1 38487018 KPRYPFFYVOCWEE-UHFFFAOYSA-N 466.473 4.062 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)NCc3cccs3)c12 39556803 QKAUJBGXLDHFGQ-NDENLUEZSA-N 466.632 4.001 0 40 JIAB CCc1ccc(-c2cc(=O)[nH]c(SCc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1 40454491 RRRQDSLFHZJUJD-UHFFFAOYSA-N 480.546 4.367 0 40 JIAB C[C@H]1CN(c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cn2)C[C@H](C)O1 48275872 JKZWHFUNFZIQCS-SFTDATJTSA-N 451.592 4.086 0 40 JIAB C[C@H](NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1)C(=O)NC1CCCC1 48302200 SIOOAGBPQMSJID-IBGZPJMESA-N 467.573 4.324 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCCc2ccccc2)cn3C2CC2)CC1 51364269 KMFNGQRKGCMOCM-UHFFFAOYSA-N 463.553 4.017 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)c(F)c1 58173765 OKWFEDYFSBXTIT-UHFFFAOYSA-N 452.574 4.169 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59459684 VMJCXFCJOWRKTR-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)cc3)n(Cc3cccc(OC)c3)c(=O)c21 64817420 OVMKFRKTHTXPJM-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1cccc(Cl)c1 67673777 IAZJZWZBQAZUHU-UHFFFAOYSA-N 481.299 4.159 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1C 67695007 IWOPTJGKUFCPBL-UHFFFAOYSA-N 471.941 4.321 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89825848 YWLJOSLWSSVLGM-HSZRJFAPSA-N 487.984 4.165 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 96102401 QNKKNZINQWLZLG-WBVHZDCISA-N 471.652 4.119 0 40 JIAB Cc1[nH]c2ccc(Br)cc2c1CCNS(=O)(=O)C[C@]12CC[C@@H](CC1=O)C2(C)C 101371481 XSXBZXCCQLVHKC-LHSJRXKWSA-N 467.429 4.096 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCCC(C)C)cc1OC 222809767 AUUACDHRQJUJCX-SFHVURJKSA-N 461.002 4.479 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223031294 YCLNYQAVNMKRTM-RUZDIDTESA-N 474.601 4.413 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 223903640 IBZXVPATTJXFHO-SFHVURJKSA-N 450.576 4.362 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1N1C(=O)CCC1=O 224379159 ACWIHCWEBXBQCB-UHFFFAOYSA-N 468.556 4.301 0 40 JIAB O=C(CCc1c(Cl)cccc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224424138 HCGGUKJWFXEROG-UHFFFAOYSA-N 485.433 4.296 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224530774 KGUOXIKZCXXJLU-XMMPIXPASA-N 492.085 4.495 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 224897106 XVLFREPGISZNJY-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB Cc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NC(C)C)c1 225508962 KVGHUULCHFGNSB-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(I)cc3)ccc2N1CC(C)C 225867982 PSJDTXVFCQHGSP-UHFFFAOYSA-N 497.358 4.127 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cccc3ncccc23)C1 257213985 CJYODWUTAXXCMV-JOCHJYFZSA-N 459.590 4.041 0 40 JIAB CN1CCC(Cn2cc(C(=O)N3CCC[C@@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1 257225233 FFJWGDAAMFWZSX-HSZRJFAPSA-N 465.001 4.313 0 40 JIAB CN(C)C(=O)c1sc2nc([C@H]3CCCCN3C(=O)c3ccccc3Cn3cccn3)ccc2c1N 257326870 WYYHAJCJWSSOJX-OAQYLSRUSA-N 488.617 4.193 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 260798318 RVQYTHADQBAPOJ-MAUKXSAKSA-N 469.003 4.088 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2C)C1 408561742 KULAVUYDVRPLHJ-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408649550 LFDAZUPHNSDOKR-GTEWEAKCSA-N 488.971 4.412 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)NCc1ccccc1Cl 408674844 DBVYRYCRBBTEIA-UHFFFAOYSA-N 462.930 4.284 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)c1 408700479 GQGUAAIVAQXSCT-UHFFFAOYSA-N 470.572 4.273 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)c(OC)c1 408706063 UJDAZYQTRRYCJB-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cc(Cl)ccc1Cl 409026073 FKCYKRLSTIDPBM-UHFFFAOYSA-N 498.432 4.461 0 40 JIAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409139765 BNEYXAXSWWSRIH-HSZRJFAPSA-N 479.650 4.185 0 40 JIAB CNC(=O)COc1ccc(NC(=O)N2CCN([C@H](c3ccccc3)c3ccccc3Cl)CC2)cc1 517892727 QKGXAYDOYLQEIZ-AREMUKBSSA-N 493.007 4.404 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 641968652 QNXLNSNSJJHKDP-KRWDZBQOSA-N 455.436 4.124 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)c2ccc(N(C)C)cc2)Cc2ccccc21 643567098 RYGVNXYDBHTBRM-UHFFFAOYSA-N 485.632 4.049 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCC2CCC2)Cc2ccccc21 643581166 BIJSNOZZJZDXQX-UHFFFAOYSA-N 455.643 4.223 0 40 JIAB CN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2Oc2ccccc2C1=O 643581958 GKMINUMQZYMIBE-CLJLJLNGSA-N 482.596 4.469 0 40 JIAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccccc3Cl)ccc21 643584857 VNYOZWSCIYVABY-UHFFFAOYSA-N 472.029 4.346 0 40 JIAB COc1ccccc1NC(=O)C[C@@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C 822424 NIAFANJGTBOICW-JOCHJYFZSA-N 493.585 4.165 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1 891912 XBLHFHOONODNBX-UHFFFAOYSA-N 458.923 4.174 0 40 JIAB C[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(C)(=O)=O)cc2)n1C1CCCCC1 904702 ZSOTUHNZAULBKT-QGZVFWFLSA-N 491.683 4.315 0 40 JIAB O=C(c1ccc(Br)cc1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 1332371 MNKKATLXTGRBGJ-UHFFFAOYSA-N 457.397 4.295 0 40 JIAB COc1cccc(/C=C/[C@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)c1OC 2159157 AQXGGGVQIRDVHM-XDQZKXAQSA-N 457.368 4.494 0 40 JIAB biogenic CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 3362529 CRZHUKYCRNAAIQ-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1CCc1ccccc1 6904229 JXKVFOLHRSIRLZ-UHFFFAOYSA-N 473.558 4.100 0 40 JIAB O=C(NCc1cccnc1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 8254183 GXGIQDQMUCVWFC-VJGNERBWSA-N 478.600 4.034 0 40 JIAB biogenic,in-vitro COc1ccc(CCN2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 8599928 IYLDRFVOEBTLJH-QHCPKHFHSA-N 461.493 4.243 0 40 JIAB CC[C@H](C)N(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8825125 MLIYPFIKCNHLIR-GHTZIAJQSA-N 494.613 4.181 0 40 JIAB CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c1 8831482 LLSFTUDDMPXXAP-UHFFFAOYSA-N 463.840 4.380 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)NCc3ccc(Cl)cc3)cs2)cc1 8850495 NNIVEMMIVKFUNS-UHFFFAOYSA-N 489.022 4.345 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@H]3C)cs2)c1 8850980 QFXOFWOARSFSCU-OAHLLOKOSA-N 453.589 4.403 0 40 JIAB COc1ccc(Cc2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 8861376 ZHSYAWAKPGKGCD-STQMWFEESA-N 480.421 4.256 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 8893744 JZEWDGWPIBIMLH-KRWDZBQOSA-N 474.948 4.131 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)sc2c1CCCCC2 9124887 MAIFMHMZRGLKAL-UHFFFAOYSA-N 455.565 4.058 0 40 JIAB O=C(c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCOCC1 9129033 ITUIHFDJUQCXCZ-UHFFFAOYSA-N 485.005 4.204 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)Nc2ncnn2[C@H]1c1cc(Br)ccc1OC 9215933 ROQVFXBQKBBLIR-IBGZPJMESA-N 455.312 4.039 0 40 JIAB CSc1cccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(C)c(C)c3)n2C)c1 9263650 TUYAMRJZUGNSNR-UHFFFAOYSA-N 455.609 4.066 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 9334455 FWLBJRBDOQEWCF-AQIZGWBQSA-N 485.609 4.403 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccccc2C)cc1 9380949 GHHDPALCPILRKQ-DEOSSOPVSA-N 483.615 4.215 0 40 JIAB COc1cc(C(=O)N2CCN=C2SCc2ccc(Br)cc2)cc(OC)c1OC 9381041 ZEXZLPYXUNVAEZ-UHFFFAOYSA-N 465.369 4.220 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2Cc2ccccc2)cc1 9390771 CSMFOFNBIHREBW-UHFFFAOYSA-N 472.570 4.240 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)c1 9405147 VJMNYQGWVJBONF-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB CC(C)c1nc2sc3c(=O)n(CC(=O)Nc4nccs4)cnc3c2c2c1COC(C)(C)C2 9422702 ITVFBTWAQNIEEZ-UHFFFAOYSA-N 469.592 4.076 0 40 JIAB COc1ccccc1-n1c(C)nnc1SCC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1 9442126 NZHAVXOEAMFQKD-UHFFFAOYSA-N 496.589 4.087 0 40 JIAB Cc1nc2cc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)ccc2o1 9531677 OVEZXBMCSLXBJH-UHFFFAOYSA-N 457.533 4.040 0 40 JIAB CCOc1cc(CNc2ccc(N3CCOCC3)c(Cl)c2)ccc1OCC(=O)NC(C)(C)C 9562483 LNXQYHXTUYFJJC-UHFFFAOYSA-N 476.017 4.481 0 40 JIAB O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)Nc1nc2ccccc2s1 9602649 YITHVXZEKOZPKE-UHFFFAOYSA-N 466.613 4.280 0 40 JIAB Cc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccc(Br)cc4)c3C)ns2)c1 9639078 UNIDKGMGHFAUCU-UHFFFAOYSA-N 455.341 4.417 0 40 JIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9665159 GBLJRTLENPFDAM-UHFFFAOYSA-N 496.058 4.049 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)CCc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)cc1 9690831 MFBDRVWPZHGLSX-HSZRJFAPSA-N 471.561 4.194 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1cc2ccccc2o1 9724851 VAYWGAOXKJAVEA-OAHLLOKOSA-N 464.499 4.453 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 9729809 SLWQEWUYOIXMCY-UHFFFAOYSA-N 466.382 4.075 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1 9856948 BYTBZYNZGDFOEM-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3cccc(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1 9858993 AMEGKGUTWUSVGT-UHFFFAOYSA-N 483.517 4.048 0 40 JIAB CCOC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)cc1 9908850 NSZIIKCBDJMCFJ-UHFFFAOYSA-N 487.541 4.339 0 40 JIAB COC(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)ccc1Cl 10371078 VKSCGBHEIOKERO-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)c2cccc(Cl)c2)cc1 10448018 FONBKSBRDVWPBY-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCCc3ccccc3)c12 11696237 JBJPNWQCYGOXDD-LJQANCHMSA-N 494.642 4.190 0 40 JIAB O=C(c1ccco1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)[C@@H]1CCS(=O)(=O)C1 11915408 DCYCDTARWVTPBK-MRXNPFEDSA-N 453.438 4.388 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NCc1ccco1)c1ccccc1F)c1cccs1 12487794 BCBIBGBFCJOOBO-XMMPIXPASA-N 491.544 4.301 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 12543281 MJDJCACJENQNEY-UHFFFAOYSA-N 493.633 4.170 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)NC[C@@H]1CN(Cc2ccccc2)CCO1 12807582 XMNPONNJIUUIBZ-OAQYLSRUSA-N 490.654 4.468 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12889889 XBFHAFZJVZUMMJ-UHFFFAOYSA-N 496.814 4.264 0 40 JIAB CCn1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nnc1-c1cccc(Cl)c1 12916421 KCXKAIIABXLAJS-QGZVFWFLSA-N 458.971 4.009 0 40 JIAB O=C(CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1)Nc1ccccc1Cl 12995698 BXNUUJBCSBHGHN-VMPITWQZSA-N 480.765 4.038 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 13063673 BLHWHKLADGXHMY-UPVQGACJSA-N 464.614 4.152 0 40 JIAB CCN(CC(=O)Nc1ccccc1OC)Cc1csc(CC(=O)Nc2ccc(C)cc2)n1 13129108 VYVJXGLARXSZPX-UHFFFAOYSA-N 452.580 4.102 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1F 13506778 DOJBBEJGHXRAQH-QHCPKHFHSA-N 483.565 4.352 0 40 JIAB COc1ccc(-c2c(C)nn3c4c(nnc23)C(=O)C[C@H](c2ccc(OC)c(OC)c2)C4)cc1OC 13639331 ZEQQVBOCOATJQI-QGZVFWFLSA-N 474.517 4.047 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13669731 YOYBTTWVJRJPSA-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2cccc(C(F)(F)F)c2)cc1 13675061 FTNMPDZSIZJRFY-QGZVFWFLSA-N 454.514 4.468 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1 13955929 MVYSUJCEYVQOLZ-GOSISDBHSA-N 451.596 4.066 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)C2CC2)cc1 14129079 RGKDBJDANUYCQZ-UHFFFAOYSA-N 451.573 4.386 0 40 JIAB O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 14252133 BPELXMKXBRJNEV-HXUWFJFHSA-N 471.535 4.068 0 40 JIAB Cc1cc(SCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)c(C)cc1Br 14372229 UJZBREFIXBRTRM-UHFFFAOYSA-N 452.399 4.115 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 15128714 OGKWRKYZXXSMCL-AWEZNQCLSA-N 468.859 4.456 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 15199481 LSGYIPUSZCKTJO-GQIGUUNPSA-N 492.638 4.468 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1 16753671 SRSYMHMETDQIQK-SFHVURJKSA-N 454.548 4.307 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C1 17244781 DKEWMVHVUZJREZ-IYBDPMFKSA-N 456.593 4.124 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccco3)CC2)c(C)n1CCc1cccs1 19483584 HFGBQEMEXBWEFU-UHFFFAOYSA-N 468.575 4.280 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCc4ccccc4C3)cc2c1 19499586 NJNCRNQUBFDNND-XMMPIXPASA-N 472.593 4.206 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 20009441 NYSRHEWGNMPFAP-LAUBAEHRSA-N 472.994 4.116 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(F)cc2)c(C)c1 20013369 GUFGSMICCLIFNP-UHFFFAOYSA-N 468.594 4.301 0 40 JIAB COc1ccc(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1S(=O)(=O)N1CCCCC1 20024987 WLWCEKCXGKPVIZ-UHFFFAOYSA-N 460.449 4.280 0 40 JIAB Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 20111100 YMRKJJOGXHIDQQ-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20112017 YPRLTXLVNDRFAY-UHFFFAOYSA-N 471.461 4.220 0 40 JIAB CCOC(=O)N1CCN(C(=O)[C@H](NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(C)C)CC1 20116196 HAXDCNPWGZTLDP-ZSBIDBKNSA-N 495.664 4.210 0 40 JIAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308598 RYDWAYGRJCOINP-VWLOTQADSA-N 476.573 4.158 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c(OC)c1 21571244 DJUULOKLPLMBCZ-UHFFFAOYSA-N 497.314 4.089 0 40 JIAB CCOc1ccccc1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942545 FOKLCVMSTFPGRC-UHFFFAOYSA-N 469.950 4.134 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)cc1 22231534 OUWSDYGLUGMRNW-HXUWFJFHSA-N 452.576 4.217 0 40 JIAB CC[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(Cl)cc1 22435801 YRQICMBKYLVDQI-FQEVSTJZSA-N 450.004 4.465 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@@H]3C[C@@H]3C)c2)cc1Br 23155841 VRKVYKOHYKOGQU-BLLLJJGKSA-N 453.358 4.243 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1Br 23158396 JDTUKEDGSPQLAF-UHFFFAOYSA-N 476.352 4.296 0 40 JIAB CC(C)(CNC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCOCC1 24757970 BJZQNLKCDUCTBB-UHFFFAOYSA-N 450.608 4.063 0 40 JIAB Cn1c(=O)n(CC(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)c2ccccc21 26130394 LAWGPVFUJUKHPT-QFIPXVFZSA-N 479.462 4.141 0 40 JIAB Cc1nc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)CC2)cs1 28959835 XQSBWPWDYHMXBY-UHFFFAOYSA-N 457.603 4.321 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1nc(NCc2ccccc2)ncc1Cl 32933281 DVDFCTIDYMOSBO-UHFFFAOYSA-N 452.942 4.336 0 40 JIAB COc1cc(OC)c(N2C[C@H](C(=O)NCc3cccc(C(F)(F)F)c3)CC2=O)cc1Cl 32994794 LNCSERALAUFMNY-CYBMUJFWSA-N 456.848 4.045 0 40 JIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(c2ccc(F)cc2)CC1 33012602 VSACHDLRWQNCHO-UHFFFAOYSA-N 458.493 4.270 0 40 JIAB Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccc(I)cc3)n2)c1 33658143 RXZPWAAPTVNIRR-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3OC)cc2)cc1 33797282 XTDHFKNNJPQUTJ-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCC1=CCCCC1)c1ccc(F)cc1 34744656 KNKGIDXWWRGRNW-UHFFFAOYSA-N 460.571 4.345 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2o1 35429600 XUNTXYRNIGPIEI-UHFFFAOYSA-N 482.469 4.403 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1 35529600 KSJJTTYVARXJJT-UHFFFAOYSA-N 465.575 4.058 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1 36801028 ZHGDABVKPJLBJB-UHFFFAOYSA-N 453.292 4.360 0 40 JIAB C[C@@H]1CN(C(C)(C)CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)C[C@@H](C)O1 40047017 VRPQNMHDIQJYJB-ZIAGYGMSSA-N 458.912 4.162 0 40 JIAB COc1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)N2CCCC[C@@H]2CCO3)c1 49463650 XZPKRAQFPDRRMP-OAHLLOKOSA-N 459.340 4.487 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccco3)cc2c1 57643019 JIOLQNKFIKJPFW-UHFFFAOYSA-N 484.560 4.065 0 40 JIAB C[C@H](NC(=O)c1oc2ccccc2c1CSc1nccn1C)c1ccc(S(C)(=O)=O)cc1 62581933 LPCAGXQJMXQSMH-HNNXBMFYSA-N 469.588 4.353 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985848 ZGUVVKXETPLEJL-XMMPIXPASA-N 494.569 4.075 0 40 JIAB COc1ccc(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1OC 67206612 TYJZDTDCTXEMNF-UHFFFAOYSA-N 477.542 4.388 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCCCc2ccccc2)nc2ccsc2c1=O 67216332 DJUMXOILIQVYIE-UHFFFAOYSA-N 465.600 4.297 0 40 JIAB COc1ccc(OC)c(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)c1 68713151 XARILHCUYKVLLJ-VWLOTQADSA-N 451.906 4.365 0 40 JIAB COc1cc(OC)cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114539 DKGHVMHHGVYXCY-GOSISDBHSA-N 460.438 4.329 0 40 JIAB biogenic Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)NC(=O)NCc5ccccc5)(C4)C2)C3)cc1 104578905 ATFJOVLUTKFAEI-AAULQTLXSA-N 460.574 4.402 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)S(C)(=O)=O 113965902 XXJHBFMXONLQLY-UHFFFAOYSA-N 477.630 4.232 0 40 JIAB COC(=O)/C=C1/CC[C@H]2[C@@H]3C[C@@H](C)[C@@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936677 SBZVVTVTORTGPS-XLZAXGGTSA-N 474.638 4.438 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 222590781 DLABVQRADQPVRX-JOCHJYFZSA-N 462.974 4.068 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccc(OC)c(C)c1 222794518 CFRQHAAYMWDRAQ-FQEVSTJZSA-N 450.988 4.323 0 40 JIAB CCCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223056093 IKVVFZJORASISJ-DEOSSOPVSA-N 458.558 4.472 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c2ccccc2O1 223094301 HHIBTHCDMIITKS-LJQANCHMSA-N 458.580 4.183 0 40 JIAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116704 OASNSSIZRMACIJ-DNQXCXABSA-N 458.624 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccc2ccccc2c1 223642900 IKIXIEFDVQXJRD-UHFFFAOYSA-N 496.629 4.151 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 223912080 PNZXUJFJOXUISC-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1 224072636 YENUIMDAIKZCRL-LBPRGKRZSA-N 495.479 4.137 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H]2COc3ccccc3O2)c2ccc(C(C)C)cc2)cc1 225241768 PALULAHJLYEYMY-HSZRJFAPSA-N 494.613 4.270 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 225546128 SZABPPHAMFECQI-NTKDMRAZSA-N 456.583 4.113 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@H](C)C(=O)NCC(C)C 225693987 KGSOIOXYCMQLNH-QGZVFWFLSA-N 477.399 4.026 0 40 JIAB c1ccc(CN2CCN(Cc3cccc(OC[C@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 257199609 AACKYYNJYZANMO-GGXMVOPNSA-N 472.633 4.211 0 40 JIAB CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)CCC1(C)C 257255629 KIGCJDXJVSMLRQ-UHFFFAOYSA-N 470.079 4.221 0 40 JIAB C[C@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2 260928656 KBGYNUAFNKLHQA-GJZGRUSLSA-N 454.514 4.226 0 40 JIAB COc1ccc(C(=O)N2CCN([C@@H](CCC(=O)O)c3ccc(C)cc3)CC2)cc1Br 408606647 JMEUMGIIJXTTGO-FQEVSTJZSA-N 475.383 4.130 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c1 408608633 RPWQGWPRXFBVHV-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C)c(C(=O)NCCOC)c3)ccc21 408617904 FBHUMWGMGKSWCS-UHFFFAOYSA-N 465.575 4.300 0 40 JIAB COc1ccc(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c(OC)c1 408627771 PLQVXEUJNKAXLC-UHFFFAOYSA-N 458.923 4.172 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1Cl 408662601 KJGOXILJJSCDLR-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409174875 UWPAQVFMQAQMCF-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1cccc(F)c1F 509625328 ZMEDDANGQWBGQQ-UHFFFAOYSA-N 488.921 4.228 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCn1cc(C)cn1 585271065 IPGZGNNFFUIMRA-UHFFFAOYSA-N 479.621 4.302 0 40 JIAB COc1ccc(CC(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)cc1C 643566440 SESNSINRCAYVTC-UHFFFAOYSA-N 478.633 4.467 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCc4ccccc43)cc2c1 911884 JFHRRISZQPAZEW-QHCPKHFHSA-N 458.566 4.211 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)n2nc(C)c(Sc3ccc(C)cc3)c2C)cc1 955213 HCRLMCNHSWDQSB-QFIPXVFZSA-N 485.631 4.462 0 40 JIAB O=C(Oc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1133874 FNIHSYADRZYSBM-HXUWFJFHSA-N 450.288 4.262 0 40 JIAB Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1 1223475 CQGBEMMHRVWYBU-UHFFFAOYSA-N 492.619 4.137 0 40 JIAB CCOc1cc(CC2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 1438519 ACFMZJBRRXTVBS-UHFFFAOYSA-N 465.333 4.180 0 40 JIAB CCc1ccccc1NC(=O)c1c(C(=O)Nc2ccc(F)cc2)sc2nc(C)cc(=O)n12 1785956 IAKVIHGOOWRWFX-UHFFFAOYSA-N 450.495 4.271 0 40 JIAB CC(C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)C1=O 2120410 ZHJUCBFZQBCMTD-UGKGYDQZSA-N 452.352 4.024 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1 2342343 GEVYLHRMPBKRDL-UHFFFAOYSA-N 450.520 4.238 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]2[C@@H]2CCCN21 2358123 HOXQVKPXIPYTRW-LYXWCMDISA-N 470.356 4.041 0 40 JIAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(SCC(=O)N5CCOCC5)ncnc4c23)CO1 2416654 MUFMCLRXPCXKIG-UHFFFAOYSA-N 496.614 4.302 0 40 JIAB COC(=O)c1cc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc(C(=O)OC)c1 2629886 BYYMJVWBKCCMKQ-LDADJPATSA-N 485.539 4.105 0 40 JIAB Cc1nn(CCCNC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)c(C)c1Br 2793608 KSJCBVVYCKITSO-UHFFFAOYSA-N 470.721 4.036 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 3237587 WAMTYIYNKBNUDI-LJQANCHMSA-N 478.570 4.239 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)nnc2-c2cccnc2)c(C)c1 3321405 OWGTZJTYOAMJGF-QHCPKHFHSA-N 499.596 4.076 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nc2ccccc2c1=O 3492527 GDSJEOSNGDYRKI-QZTJIDSGSA-N 451.592 4.299 0 40 JIAB COc1ccc2nc(NC(=O)COC(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)sc2c1 3666586 QLOCSAUIBGQZLC-OAQYLSRUSA-N 489.553 4.348 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccccc1F 4009897 GXNMIPRTGKTZMA-UHFFFAOYSA-N 452.486 4.458 0 40 JIAB C[C@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccc(S(N)(=O)=O)c1 8709146 AZLBARKZTVHNPS-INIZCTEOSA-N 460.640 4.445 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)COc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1C 8709153 CMWSPHGCRBKCSV-UHFFFAOYSA-N 450.922 4.322 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)cc1OC 8727626 FSBMFUXIZYFLBF-UHFFFAOYSA-N 485.585 4.140 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)Nc1cc(Cl)ccc1Cl 9011523 MKSGKSSZLRSYER-UHFFFAOYSA-N 473.268 4.178 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)cc2Cl)c1 9120051 PEENJBPPXHIOQQ-UHFFFAOYSA-N 495.848 4.242 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3c(=O)sc4ccccc43)cc2)c(C)c1 9191826 DWXHRCAVSMBFJL-UHFFFAOYSA-N 467.572 4.119 0 40 JIAB CC(C)Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9210792 WSDPIOZZMDGQDR-BWAHOGKJSA-N 468.557 4.480 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S@@](=O)C3)cc1OCC 9413322 SENNDNYUHLNTCP-JGCGQSQUSA-N 453.564 4.301 0 40 JIAB COc1cc(NC(=O)Cn2c([C@H](C)NC(=O)c3ccccc3)nc3ccccc32)cc(OC)c1OC 9544889 RNDPDTHVIGPTPB-KRWDZBQOSA-N 488.544 4.192 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccccc1C(=O)NCc1nnc2ccccn12 9635337 QXZUMHJLWAZEIR-UHFFFAOYSA-N 477.590 4.066 0 40 JIAB CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2c1 9660499 IOZORKMOSJCEGX-UHFFFAOYSA-N 451.573 4.390 0 40 JIAB CCc1cccc2c(C(=O)[C@@H](OC(=O)CN3C(=O)NC4(CCCC4)C3=O)c3ccccc3)c[nH]c12 9670545 XPBXHDXJGGEEPE-DEOSSOPVSA-N 473.529 4.062 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)c1 9713735 PXFPXAGVHFEFFY-UHFFFAOYSA-N 483.977 4.310 0 40 JIAB C[C@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(N2CCOCC2)cc1 9724475 SRKUWHAVZRKHSY-AWEZNQCLSA-N 488.411 4.190 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4cc(C)cc(C)c4)cc32)cc1 9739128 QISXIZLNQCZKQE-UHFFFAOYSA-N 477.586 4.331 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2cc3ccccc3o2)cc1 9778797 NHMNEDZPKSFLGS-MHZLTWQESA-N 467.481 4.268 0 40 JIAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21)Nc1ccc2c(c1)OCO2 9829898 JLZMDHWGMLSIKD-UHFFFAOYSA-N 466.490 4.122 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc(OC)c1OC 10000752 BJTSOBRXABBCJA-UHFFFAOYSA-N 470.547 4.382 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)c(C)c1 10315282 RNVOFXDSIHNZHF-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2 11613121 BWTFFJNQXUACSJ-UHFFFAOYSA-N 456.951 4.105 0 40 JIAB O=C(CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)cc1 11753147 TUCUVPRWOQWMBJ-UHFFFAOYSA-N 455.502 4.003 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc2)n1 11916121 MEAVZRKIGMMQAK-UHFFFAOYSA-N 483.937 4.455 0 40 JIAB O=C(NCC(=O)N(c1ccccc1Cl)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12487311 UAOGXVKWFZIJPY-XMMPIXPASA-N 491.931 4.347 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)CCC2 12641938 LUZSYHQAHDCSCA-QFIPXVFZSA-N 479.602 4.453 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NC[C@H](Cc1ccccc1)N(C)C 12770074 UYFCJKWBHLNGGX-QHCPKHFHSA-N 454.574 4.451 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1CCC(=O)O)C(=O)N[C@@H]1CCCc2ccccc21 12814996 ZIXDUPYBBMXLQW-WMLDXEAASA-N 456.593 4.156 0 40 JIAB Cc1nc(COc2ccccc2/C=C/C(=O)N[C@H](CN2CCOCC2)c2ccccc2)cs1 12824390 ATWVYMHRXUKEPT-UWHSVAFCSA-N 463.603 4.233 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)o1 12862480 MPZMXFCILWRGSR-LJQANCHMSA-N 463.519 4.115 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)cc1OC 12995514 OKAMQGSOOBHTHF-INIZCTEOSA-N 453.442 4.161 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc2)cc1 13039765 ZWBJCEAFBWZDSE-UHFFFAOYSA-N 498.048 4.432 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1cccc2ccccc12 13508732 YTNWYPIQYFYHPJ-NDEPHWFRSA-N 493.567 4.122 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2ccc(Cl)cc23)cc1 13592281 RYLTZNFCPMJZGC-NNPDTBDGSA-N 469.969 4.327 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 13779201 NKIHNNUESUQASV-KAOXLYBCSA-N 473.891 4.241 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1ccc(Cl)cc1Cl 14153873 YFPKYDGPJWCTGI-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB Cc1ccc(OCc2nc(C)c(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)s2)cc1 14241602 OGCMXKIFYQLEMH-QFIPXVFZSA-N 469.582 4.281 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)C)C3)c1 14276531 ROMFJTFDOWRCOG-ZDUSSCGKSA-N 475.636 4.142 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2s1 15772371 VVIUMWCIUHNORR-UHFFFAOYSA-N 482.949 4.366 0 40 JIAB Cc1ccc2oc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 15831193 NYBYTPJCYJOSKD-HXUWFJFHSA-N 467.587 4.228 0 40 JIAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 16742093 YIUBKIIHBWWLPA-UHFFFAOYSA-N 469.906 4.071 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 16841526 UVFRNYNMYIPUOL-UHFFFAOYSA-N 452.514 4.355 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1 18197897 PAVHWVHVDCOBPP-UHFFFAOYSA-N 463.342 4.407 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 20041115 XFZSVCOHIYJSDJ-UHFFFAOYSA-N 498.967 4.177 0 40 JIAB C[C@H](C(=O)NCc1ccco1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466844 IKEBNTDUYDJHBQ-UOIVBLOGSA-N 466.622 4.083 0 40 JIAB biogenic,in-vitro COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(C)cc3)cc2)cc1OC 20486427 ANMWVBLHULQSQC-UHFFFAOYSA-N 468.575 4.110 0 40 JIAB COC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)sc2c1CCCC2 20569507 NJCJZSHDXFHHCC-UHFFFAOYSA-N 470.572 4.467 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)Oc1cccc(Cl)c1Cl)n2CC(C)C 21197863 PUHKCXUKWWCODU-UHFFFAOYSA-N 481.380 4.187 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)NCCC3=CCCCC3)cc2)S(C)(=O)=O)cc1 22231504 PUASNYAIPQFDEK-UHFFFAOYSA-N 456.608 4.347 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1cccc(Cl)c1 22376863 MWEKKYWNANISQO-UGSOOPFHSA-N 471.804 4.133 0 40 JIAB CSc1ccccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 22715755 GEUARSGRCWBOQX-UHFFFAOYSA-N 453.486 4.221 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22928917 RBXZZIVBKARKLF-SIKLNZKXSA-N 450.627 4.400 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccc(N2CCCCC2)c2ccncc12 24441833 NQBMPTVCNLSRSD-UHFFFAOYSA-N 484.647 4.252 0 40 JIAB CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)[C@@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1 24762759 ORYNNWCNFSKXTH-VTQJSVQUSA-N 492.620 4.345 0 40 JIAB Cc1cccc(C(=O)N[C@H](C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)C(C)C)c1 29567955 SSGTXLKEOYJJTE-IBGZPJMESA-N 472.611 4.138 0 40 JIAB Cc1ccc2nc(C)c(C(=O)N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)cc2c1 30997706 AFDIOKWCCUSPTK-UHFFFAOYSA-N 478.401 4.305 0 40 JIAB O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCO2 32126320 KIDZTHADNMFIAM-UHFFFAOYSA-N 467.510 4.429 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)c1 32483129 CBFUORUVFQIBFW-UHFFFAOYSA-N 453.926 4.122 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC 33367045 VXFZTMOZBHQMOM-GOSISDBHSA-N 495.649 4.328 0 40 JIAB Cc1c(C(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)sc2nc(-c3ccc(F)cc3)cn12 42379538 ZSYQXCVSYYWVCV-UHFFFAOYSA-N 491.523 4.303 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)N(C)Cc1ccccc1 46027703 AOHMQJHKHNAWHE-UHFFFAOYSA-N 465.619 4.192 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)c1 67217678 DPIXSPAXMHRPHI-UHFFFAOYSA-N 473.526 4.143 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccc(Br)cc1 67218071 MLFJQEBDYICZQE-UHFFFAOYSA-N 490.766 4.269 0 40 JIAB CCOc1cc(Br)c(CC(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1OCC 68766876 AVXVGXGGKXGLRP-UHFFFAOYSA-N 490.442 4.175 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc(Br)s1 72193835 BOBGODXOTGIXQK-JOCHJYFZSA-N 486.343 4.247 0 40 JIAB CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 101070046 IDNZICIAXXLKPS-MRXNPFEDSA-N 480.775 4.122 0 40 JIAB O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc(O)c1CN1CC[C@@H](c2ccccc2)C1 101373246 WEAHJPGDRJRYGR-OAQYLSRUSA-N 480.008 4.311 0 40 JIAB O=c1c(CN2CCN(c3ccccc3)CC2)coc(O)c1CN1CCC(Cc2ccccc2)CC1 101373659 NGTFGSHEKFBEEL-UHFFFAOYSA-N 473.617 4.122 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)C1 102418305 VBDYNICHYQFICM-CUJSYCCXSA-N 452.382 4.188 0 40 JIAB CCOC(=O)C1=C(Nc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1 102989874 NMJGHYGTJFWWDM-JJTGBXKASA-N 453.535 4.042 0 40 JIAB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2C[C@H]2CCCO2)cc1 106058164 UPRWOFYALQXRLG-CEWCEZGXSA-N 473.982 4.488 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)cc1 113965843 QAVFGZUSLFQLPQ-HXUWFJFHSA-N 453.004 4.471 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 222800324 UALUSDBHRYXOGE-MRXNPFEDSA-N 456.659 4.086 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 222884471 FOQAEILXGIDZAP-JOCHJYFZSA-N 491.426 4.477 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 222921892 NSKKGYSRHGRJFK-IBGZPJMESA-N 462.521 4.221 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1OCC 223199822 QCBYUPYXJWQTNA-IBGZPJMESA-N 462.612 4.216 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)c(C)c2)cc1 223556726 RDQRWTBKAHEKIM-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223917205 NBODLLXALNDEBA-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 224428211 DHJNPOZOUWKGIG-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 224674539 KNGDBYILEILKJD-UHFFFAOYSA-N 469.632 4.465 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225459509 ATKRRXRWXSAXGQ-FCHUYYIVSA-N 469.636 4.321 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C 225609809 UGICEAVNTGTOOR-DHIUTWEWSA-N 451.571 4.177 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)c1 225665671 RHULSUMBZPUWTL-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB COc1ccccc1CN(C)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccccc2Cl)[C@@H]1O 257204516 AUZQIFSRBYFMSC-QQUTXWOLSA-N 477.001 4.255 0 40 JIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)n1 257250595 JNFDJDNJFRTQAE-QHCPKHFHSA-N 471.540 4.297 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC[C@H]3O[C@@H]21 257280920 OMYQSWRSQHYCLY-YKUVLWGRSA-N 489.616 4.212 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1 408561872 WIPYMWDEZRDQSF-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CN(Cc1ccc(Br)cc1)S(C)(=O)=O 408603586 BTXZQEZGJKTPLH-UHFFFAOYSA-N 453.402 4.281 0 40 JIAB CCOc1c(/C=C(\Sc2n[nH]c(-c3cc(OC)cc(OC)c3)n2)C(=O)O)cccc1OC 408633651 OJMIWJPJAMTFNI-WQRHYEAKSA-N 457.508 4.114 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408662223 NOAZAXRSNQJDEI-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccccc1)C2=O 408666624 RIOJVBQWEMCPPX-QGZVFWFLSA-N 472.497 4.238 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408669331 VXRCPAPXRXQIII-SPDQCEQOSA-N 485.323 4.100 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(Cl)cccc2Cl)C1 408713804 YIWYBGSZNLZXGB-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(-c4ccc[nH]4)c(-c4ccc[nH]4)nc3c2)CC1 408978848 NOVFZHPZJSZTAD-UHFFFAOYSA-N 458.522 4.427 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc3nc(-c4ccccn4)c(-c4ccccn4)nc3c2)CC1 408980787 XKXNYQUNACDZCJ-UHFFFAOYSA-N 467.529 4.169 0 40 JIAB CCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409092274 UZTDGMKOODDATH-UHFFFAOYSA-N 473.820 4.210 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCC(=O)O 409131201 NOGZMUQRQADDBS-LDADJPATSA-N 461.923 4.481 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c(Br)cc1O 409150759 DQPCPFYMUXBVFR-SOFYXZRVSA-N 497.754 4.492 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)cc1 409216980 MUNXTMJBVMUCHG-CIAFOILYSA-N 482.558 4.248 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2)c(OC)c1 409268685 XMQWXNPSCNLWQH-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)c1C 409357017 IDNZSSMKQKSKCZ-ZSOIEALJSA-N 482.299 4.176 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 614837791 LGJJPOZCDPMKBJ-QGZVFWFLSA-N 456.358 4.206 0 40 JIAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(Cc1ccccc1)CC2=O 958317858 UEEYQHMNJVNQNN-UIOOFZCWSA-N 489.660 4.361 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 646460 OAKWRKCXQWMHFU-VWLOTQADSA-N 482.544 4.497 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 653159 DMYHBYRRHRARRD-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 883345 MOJLHAZJSXACKE-UHFFFAOYSA-N 460.555 4.430 0 40 JIAB O=C(CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1)NC[C@H]1CCCO1 1105083 VRSPLXPKGJJIKM-MRXNPFEDSA-N 467.572 4.095 0 40 JIAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(O)c2)cc1OC 2154014 FRHXTZLPBVCQPS-DEOSSOPVSA-N 457.482 4.304 0 40 JIAB biogenic CCOC(=O)c1c(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)sc2c1CCCC2 2202777 AHELTMPYCNMXJL-UHFFFAOYSA-N 481.574 4.344 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2Cc2ccco2)c1 2454159 PHDRDETVMXHJEH-UHFFFAOYSA-N 477.546 4.284 0 40 JIAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(Cl)c1 2619629 CETMVGJHBKGMJE-UHFFFAOYSA-N 493.054 4.357 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccc(OC)cc3c2=O)cc1 2693502 AGRLQKQHBHHKMZ-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 3311226 QMQZTPKOFKPVBT-UHFFFAOYSA-N 482.345 4.185 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656174 CQXJWOSFXKCUPC-HSZRJFAPSA-N 459.429 4.415 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCCC(=O)O)cc1OC 4178246 IMKLEJIRVSBUEG-SFHVURJKSA-N 475.339 4.399 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2cc1C 8670961 IUPBQNFCRDZGMN-SANMLTNESA-N 462.557 4.332 0 40 JIAB aggregator CCCOc1ccc([C@H]2CN3C(=O)CN(CCC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 8789165 LDLLQQPQLQFWIF-NGOKVRLYSA-N 475.589 4.407 0 40 JIAB biogenic CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2Cl)CC1 8832563 DFYHDYDOFGRTOB-UHFFFAOYSA-N 456.757 4.333 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)c2c(F)c(F)c(OC)c(F)c2F)sc2c1CCC2 8833278 UFKFKTYUTRBGOS-UHFFFAOYSA-N 476.473 4.105 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc1C 8845279 KQJOHPCYFIYTGI-OAHLLOKOSA-N 468.579 4.072 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1 8924061 JXQXDIZADDGFMT-GOSISDBHSA-N 463.461 4.406 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 8994968 NYUCDRWQOGOVFW-ATIYNZHBSA-N 494.636 4.162 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 9088159 SROJPBNASJSYIM-HNNXBMFYSA-N 484.387 4.348 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N(C)C 9477381 UQYBWXQQBKVUAY-ISGGHPHESA-N 488.656 4.256 0 40 JIAB COc1ccc(OCc2nnc(SCc3nc4ccsc4c(=O)[nH]3)n2Cc2ccco2)cc1 9509017 XFFLIXPEQAVFTP-UHFFFAOYSA-N 481.559 4.097 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)Nc2ncnc3c2cnn3-c2ccccc2)cc1 9513533 GIBOHOVSKCHDFB-KRWDZBQOSA-N 450.568 4.019 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)[C@@H](c3ccco3)C2)cc1 9546761 HHXFNIRQXHCHLC-PKOBYXMFSA-N 499.618 4.201 0 40 JIAB COc1ccccc1NC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1 9573668 FZRLGTLULVSTGK-UHFFFAOYSA-N 485.997 4.340 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(c2=O)SCC3)cc1OC 9603080 NHCGLCCDFZKQJQ-UHFFFAOYSA-N 490.006 4.282 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)NC(=O)NC3CCCCC3)n2Cc2ccco2)c1 9634555 YNUGOLUKJAGRCA-UHFFFAOYSA-N 453.568 4.145 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1 9713534 CCFVWAURBBDABU-UHFFFAOYSA-N 490.585 4.392 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9847306 HLSPDPCXPFTYHR-PXDATVDWSA-N 471.557 4.174 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(Cl)cc1 9856813 MWMYMDJPIFZDSG-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)cnc2SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c(C)c1 12544383 WYJLFAVZKXECQO-QFIPXVFZSA-N 495.670 4.426 0 40 JIAB C[C@H](c1nn(CN(C)CC(=O)Nc2ccccc2Cl)c(=S)n1-c1ccc(F)cc1)N(C)C 12554640 DUMMOYJGBOYLQD-OAHLLOKOSA-N 477.009 4.346 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H]2c4ccccc4OC[C@@]2(C)CS3)cc1 12583079 SKQPUMUIUOAOJU-NLFFAJNJSA-N 496.610 4.362 0 40 JIAB C[C@H](C(=O)Nc1ccc(C(N)=O)cc1)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 12750684 ICNUXCJIAKSXEA-CQSZACIVSA-N 456.340 4.267 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)CC)CC3)C2=O)cc1 12804030 DPYTVODMVVYHFW-UHFFFAOYSA-N 471.598 4.499 0 40 JIAB CCN(C(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccccc1 12980846 ZDBFZTBVSPOOPI-UHFFFAOYSA-N 473.602 4.405 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 13002693 XAXAEJOMGBBVMQ-MRXNPFEDSA-N 458.971 4.191 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030959 HZZKXNZNDJYOGM-AREMUKBSSA-N 470.577 4.072 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031415 DMNLMVLADJZPMF-SANMLTNESA-N 487.560 4.164 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13031628 UPCVANAXXMWTSA-AREMUKBSSA-N 489.645 4.468 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)nc1C 13069670 QISLCOCJOJHJGH-UHFFFAOYSA-N 493.994 4.359 0 40 JIAB COc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 13101729 UKRPWEGZBLLZBS-UHFFFAOYSA-N 455.001 4.254 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3)nc2s1 13368274 ZDWJTZYPAJSKCN-QGZVFWFLSA-N 478.574 4.479 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2cc[nH]n2)c2ccc(F)cc2)cc1OC 13471065 DWLSIARSAUTSIZ-QHCPKHFHSA-N 466.513 4.013 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501199 VLUCNMUOYVBQNG-QHCPKHFHSA-N 486.576 4.188 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2cccs2)CC1 13505287 FABKMWOYZSEPOH-QHCPKHFHSA-N 481.025 4.357 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506703 VQKLRTINYKPSCE-XMMPIXPASA-N 463.534 4.053 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716738 URQBVBYTEMUYCK-HSZRJFAPSA-N 471.623 4.113 0 40 JIAB Cc1ccc2[nH]cc(CCNC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)c2c1 13944798 KNGAZUXYVVJKMZ-IBGZPJMESA-N 462.981 4.361 0 40 JIAB COCCCn1c(C)cc(C(=O)CN2C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1C 14128713 PPMQNKAABFBBRR-LJAQVGFWSA-N 487.600 4.437 0 40 JIAB Cc1ccc(NC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cc1I 14893352 QNJSEDIYWBSOFR-UHFFFAOYSA-N 489.313 4.414 0 40 JIAB COP(=O)(OC)c1nc(Cc2ccc(Cl)cc2)oc1NCc1ccc2c(c1)OCO2 16751414 KNKMTBBAWSEGDF-UHFFFAOYSA-N 450.815 4.371 0 40 JIAB COCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12 16806227 IFURAJZCSVCGIQ-GDLZYMKVSA-N 498.510 4.133 0 40 JIAB Cc1occc1C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F 20000370 KSRZYBULOYAXNR-UHFFFAOYSA-N 460.474 4.346 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004715 LSHRNHARHFNVRA-DEOSSOPVSA-N 494.613 4.317 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H]2CCCc3ccccc32)cc1C 20014512 UYEFQPMCYWDFTB-SANMLTNESA-N 492.641 4.431 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc23)cc1 20573918 WAZVKLKEYCGECQ-AREMUKBSSA-N 492.000 4.244 0 40 JIAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)cc2C)S(=O)(=O)c2ccccc21 21658154 LZAKXPLEYQWBOU-UHFFFAOYSA-N 477.586 4.487 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(C)cc1 22108031 KMKWIPYUJZXTFT-UHFFFAOYSA-N 461.591 4.440 0 40 JIAB CC(=O)N1CCN([C@H](c2ccc(Cl)cc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852554 DRUZIUOPTBXFLV-QGZVFWFLSA-N 492.388 4.317 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CCC(=O)Nc3c(Cl)cccc3Cl)CC2)c1C 22930813 OKOHWSUJNOJRJK-UHFFFAOYSA-N 463.409 4.195 0 40 JIAB COc1ccc(OC)c(CN2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)c1 22933979 ZCEHDRGIXAHFAL-OAHLLOKOSA-N 452.382 4.155 0 40 JIAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@H](C)c1cccc(C(F)(F)F)c1 23546954 YEUAAPCLMDFNLA-GMPUNJPXSA-N 454.514 4.498 0 40 JIAB O=C(Nc1cccc(Cn2ccnc2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 25174283 PMFHPVDJVDWRAC-UHFFFAOYSA-N 450.495 4.124 0 40 JIAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N1CCC[C@H]1c1nnc2ccccn12 32836912 KYONKHSEPXXKGP-SFHVURJKSA-N 453.955 4.324 0 40 JIAB COc1cc2ncn(CCCC(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)c(=O)c2cc1OC 32847801 NTZNVORVSISRMP-UHFFFAOYSA-N 489.557 4.209 0 40 JIAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(C)cc1C 35377921 LRIOKUYORKZGMN-LJQANCHMSA-N 451.552 4.329 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)cc1 40400523 MQPVBNPZHIRTKT-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccccc2C)cc1 44857259 LADCOWYXFPWYGV-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CC[C@@H](C(=O)N[C@@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44904099 XPKVRLHVWVFLMU-VXKWHMMOSA-N 450.576 4.283 0 40 JIAB COC(=O)c1ccc(N2CCCC2)c(NC(=O)Nc2cc(C(=O)OC)ccc2N2CCCC2)c1 48344056 OHGNSKFKPWWISU-UHFFFAOYSA-N 466.538 4.104 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c1 57473114 VPLOZSGRJMLCOL-UHFFFAOYSA-N 465.962 4.226 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1 57589608 HSNRXMAXFBKHDI-HHHXNRCGSA-N 494.599 4.491 0 40 JIAB COc1cc(C)c(S(=O)(=O)N2CCC(N(C)Cc3cccc(C(F)(F)F)c3)CC2)cc1OC 65565201 QYXFRPSRVWZSLS-UHFFFAOYSA-N 486.556 4.316 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1oc(CO)cc(=O)c1O 71282190 UWMQPERAYIEGPK-HNNXBMFYSA-N 452.381 4.202 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 113946204 XCRRPLOXOPMSHY-WAIKUNEKSA-N 486.977 4.182 0 40 JIAB CCCSc1nnc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)s1 222878209 AVQGEPPWYRJPAV-UHFFFAOYSA-N 463.050 4.187 0 40 JIAB COc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)cc1 223110956 IAZYEGSJIDLYHX-UHFFFAOYSA-N 482.971 4.388 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223124134 ZKRRKHJQYCSFBA-MRXNPFEDSA-N 493.010 4.333 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc2c(c1)CCC2 223214601 QTIUAKBJPXDNBI-INIZCTEOSA-N 479.017 4.387 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 223656980 DVVOUDQSIWHGCC-HXUWFJFHSA-N 493.069 4.375 0 40 JIAB COc1ccc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1Cl 223694839 HJNHDCISOWTEDR-UHFFFAOYSA-N 497.057 4.388 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(SC(C)C)s1 225120176 MTANVUVFLHXCGC-UHFFFAOYSA-N 454.643 4.164 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)s1)c1ccccc1Cl 225562579 MMIYCILMXBKMEQ-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 257256292 KKVUCDUHCPBZFE-HQZCKYMQSA-N 496.007 4.264 0 40 JIAB O=C(c1ccc(-c2cncnc2)nc1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 257330996 XQYDPTURQGTFTO-GOSISDBHSA-N 456.481 4.280 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)o1)Nc1cc(Br)ccc1Br 408581999 KUAQRWPOQLWQSM-UHFFFAOYSA-N 470.146 4.387 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585146 BMFLMCZVCYORLZ-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(F)cc1 408643354 FVIDUQMPOBQTMH-FJAKRLOMSA-N 489.330 4.404 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5C)C4)c3)C(=O)[C@H]2C1 408654723 GLIOKDZTOBDNNY-QMMLZNLJSA-N 492.959 4.453 0 40 JIAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1 408656475 SQDBOKNTNCBYOK-OAHLLOKOSA-N 462.889 4.273 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(I)cc1 408701527 ZHQVNWOMZMREJA-UHFFFAOYSA-N 498.386 4.273 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 408701645 BMNQUEHAVHSIAD-UHFFFAOYSA-N 499.633 4.335 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 409048115 RPGZZBNYJITFOP-YBFXNURJSA-N 488.949 4.265 0 40 JIAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409055852 LDLWTTSSDWZJBT-NLQUBQHVSA-O 471.339 4.457 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409068087 KDKDNWZUVLIYFN-VZGOGJKNSA-O 457.312 4.149 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3cccc(C)c3)c(OC)c2)N2NC=NC2=N1 409182909 PYDHFNMQYBIUBW-XMMPIXPASA-N 462.550 4.459 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cc(S(C)(=O)=O)ccc3C)cc2)c1C(F)(F)F 505976064 LWUKOANTIXZPHL-UHFFFAOYSA-N 495.479 4.032 0 40 JIAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2ccccc21 575443991 JSBCFHJPELVPOY-HXUWFJFHSA-N 456.631 4.040 0 40 JIAB COCc1ccc(C(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)cc1 2055771539 GJVSYRGGGIBKCQ-RUZDIDTESA-N 475.589 4.094 0 40 JIAB CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 633893 DVWYZDCSCCIRGJ-UHFFFAOYSA-N 484.434 4.370 0 40 JIAB Cc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(I)cc3)C2=O)c(C)c1 723953 RYMCXBRHVUGJEO-UHFFFAOYSA-N 452.679 4.344 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccco1)Nc1ccc(Br)cc1 873110 OZXFBXAFGIGWHR-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB COc1ccc2nc(NC(=O)CSc3ccc(-c4ccc5c(c4)OCCO5)nn3)sc2c1 1332269 XJVIICBHLNQFNP-UHFFFAOYSA-N 466.544 4.264 0 40 JIAB CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(C)=C(C(=O)OCC)[C@H](c3ccccc3)N12 2181287 GUJAFHFTSNLAFJ-FQEVSTJZSA-N 466.925 4.287 0 40 JIAB COCCCn1c(N)c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc21 2333674 ZPXYTHYKWWKKEO-UHFFFAOYSA-N 465.362 4.343 0 40 JIAB Cc1ccc(Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3ccc(C(=O)NCc4ccco4)cc32)cc1 2691830 RCETYJFEJRLQNU-UHFFFAOYSA-N 479.536 4.341 0 40 JIAB Cc1cc(C)n(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5Cl)n4)s3)n2)n1 2732448 HYGBXLCIBUSIOR-UHFFFAOYSA-N 465.974 4.363 0 40 JIAB O=C(COc1ccc(Cl)c(Cl)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3402883 KHRSEGIFTSNHDU-UHFFFAOYSA-N 479.385 4.059 0 40 JIAB CC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 3404082 HXCXTDICMSJHCQ-UHFFFAOYSA-N 455.363 4.235 0 40 JIAB C[C@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)N1CCc2ccccc21 3433955 DQZMSWMAZUYHPZ-KRWDZBQOSA-N 467.554 4.103 0 40 JIAB O=c1ccc(-c2ccc(OC(F)(F)F)cc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1 4237455 GBKBLYFCHCTSOF-GOEBONIOSA-N 496.532 4.283 0 40 JIAB biogenic,in-vitro CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1 8593469 YKFPJNCWKGEWMX-UHFFFAOYSA-N 475.570 4.130 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 8791802 NGOOMVFRDKJENK-ILUNQCGGSA-N 479.646 4.443 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1OC 8832586 ZQZORQHVZXVZQN-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C(C)=O)cc3)cs2)c1 8850148 FJAIDKVJIXLVCI-UHFFFAOYSA-N 482.587 4.216 0 40 JIAB CC[C@@H](C)c1ccc([C@@H](NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 8879292 ZEZCAMCTVRCVPZ-CJAUYULYSA-N 473.639 4.340 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)[C@H]3CC(=O)N(c4cc(C)ccc4OC)C3)n2)c1 9222703 WNGXIKFHEDIQMF-HNNXBMFYSA-N 467.547 4.136 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1OC)S2 9295008 XAPRNUIXIZLRNL-WOJBJXKFSA-N 473.986 4.299 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)N3CCCC3)nnc2-c2c[nH]c3ccccc23)c1 9382517 OUJCWPIIFQCZEU-UHFFFAOYSA-N 463.563 4.147 0 40 JIAB C[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)cc2NC1=O 9459851 FVTLXTAIWNQOQO-AWEZNQCLSA-N 497.960 4.063 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 9468669 NSZOEAWOIZIVBV-SFHVURJKSA-N 458.381 4.248 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 9614238 OFZBCWKPJITLHB-BTYSJIOQSA-N 499.567 4.132 0 40 JIAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c2nccn2C)c1 9883242 PHNPIPCBTCKTPX-QFIPXVFZSA-N 457.596 4.047 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C1=O 9934885 GPTCRMBBWIEWRN-GZTJUZNOSA-N 459.296 4.029 0 40 JIAB Cc1ccc(C)c(Cn2c(=O)n(CC3CCC(C(=O)NC(C)C)CC3)c(=O)c3sccc32)c1 10273850 GENOQDHEOOHDHH-UHFFFAOYSA-N 467.635 4.221 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H]2Oc3ccccc3O[C@@H]2C)cs1 10954501 ANSRZPXRFUPCAX-SPLOXXLWSA-N 454.504 4.108 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc(OC(F)F)cc3)c(C)s2)cc(Cl)c1OCC(N)=O 10957827 QMRVGQIDAKVCDA-UHFFFAOYSA-N 497.907 4.498 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCc1ccc2c(c1)OCO2 11120356 CEDACXOIPNLRQF-UHFFFAOYSA-N 464.543 4.031 0 40 JIAB Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc12 11482501 GHNZJCLURIOBRT-HNNXBMFYSA-N 476.451 4.363 0 40 JIAB O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1)NCc1cccs1 12415966 SOGWLEFNLRHUBA-UHFFFAOYSA-N 499.567 4.260 0 40 JIAB 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O=C(Nc1ccccc1C(=O)N1CCCCC1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688548 WEONLSBOKIPZQB-UHFFFAOYSA-N 490.025 4.006 0 40 JIAB Cc1nc(C2(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)c4ccccc4)c3)CCCCC2)no1 14018590 YLGXEGLKOMUGHH-UHFFFAOYSA-N 488.997 4.446 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(Cl)c1 14277006 CLSUMEQZBROHHY-UHFFFAOYSA-N 482.993 4.331 0 40 JIAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4ccc(OC)cc4)OC3=O)cc2OC)cc1 15216119 KCUQISXNWLRGJE-STZFKDTASA-N 459.454 4.276 0 40 JIAB CN(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccc2ccccc2c1 16188318 PGZFCLFHDKPNGA-UHFFFAOYSA-N 451.317 4.001 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 16574922 PLTTZPCZGVNLQF-UHFFFAOYSA-N 466.651 4.416 0 40 JIAB C[C@H](Nc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc2ccccc12)c1ccccc1 16576963 AYROMSLRGXGKBR-IBGZPJMESA-N 491.592 4.453 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18102734 PUYIJNAEWMWCFW-HFMPRLQTSA-N 494.931 4.417 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(C)cccc1C 20006911 BMIUQACMQBILGU-NRFANRHFSA-N 452.576 4.149 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(SC)cc2)cc1C 20015633 OGUAAHKDLBMXSV-KRWDZBQOSA-N 450.626 4.004 0 40 JIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 20459765 ITYVYTMARRPAPW-GOSISDBHSA-N 460.943 4.035 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20676055 QWEGXTIQLDGCPA-XZOQPEGZSA-N 465.550 4.359 0 40 JIAB Oc1c([C@@H](c2ccc(Cl)cc2)N2CCC3(CC2)OCCO3)sc2nc(-c3ccco3)nn12 22851960 CWXPNZUAPOSWQM-QGZVFWFLSA-N 472.954 4.338 0 40 JIAB CCOc1ccc(-c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1OC 22930711 GMQDJIQLUCHZCX-UHFFFAOYSA-N 467.591 4.264 0 40 JIAB COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 23119085 OBNAKOJNFHXKKP-JOCHJYFZSA-N 493.537 4.122 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182061 RXFCMQJTXFBQNH-UZUQRXQVSA-N 477.602 4.257 0 40 JIAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 24607370 IMFQFFAQQHJFOG-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB CC[C@@H](CO)NC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 26571034 FFTZWADKOFRGAM-LSDHHAIUSA-N 470.205 4.041 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 27383858 RMKAOFIZAQWAKS-QGZVFWFLSA-N 481.574 4.277 0 40 JIAB C[C@H](C(=O)Nc1ccccc1C(F)(F)F)N1CCN(CCOc2ccc(Cl)cc2)CC1 27542539 FCKMVSVWFOELGM-MRXNPFEDSA-N 455.908 4.382 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@](CC)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2 32720216 NWMMXBSVBQGMMO-YHAMSUFESA-N 497.617 4.154 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2)c2ccc(F)cc2)cc1 33415751 FJGXAOKZIXWWCH-SFHVURJKSA-N 456.539 4.297 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3cccc(C)c3[nH]c1=O)N(C(=O)c1cccnc1)CC2 35313443 SSNUUCFBIBUWBA-RUZDIDTESA-N 455.514 4.037 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccco3)cc2c1 35313472 QMZHPMVRQIIMMR-RUZDIDTESA-N 458.514 4.489 0 40 JIAB Cc1nc2c(C(=O)N[C@H](C)c3ccccc3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 35682949 RDEWWUMOEWNCFV-DYESRHJHSA-N 474.586 4.257 0 40 JIAB CCOC(=O)[C@H]1N[C@@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@]2(c2ccc(Cl)cc2)[C@H]1O 36351167 JHVVVRIMGLOIJA-HFOXQMJASA-N 484.383 4.125 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccc1 38753083 RAAMYEAHLQWKNL-JOCHJYFZSA-N 486.565 4.306 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3ccccc3Cl)CC2)cc1 39773056 YQEQDZHFOPDTTH-UHFFFAOYSA-N 464.031 4.221 0 40 JIAB CN(c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)S(=O)(=O)c1cccs1 44872433 QZPHHBKPJLKGGA-UHFFFAOYSA-N 469.632 4.099 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c(Cl)c1 44903720 VXOAPIAKEOJDIL-UHFFFAOYSA-N 493.025 4.130 0 40 JIAB COC(=O)[C@H]1Cc2ccccc2N1C(=O)Cc1csc(-c2cccc(Br)c2)n1 48355605 ODWWLIONQMIOBU-GOSISDBHSA-N 457.349 4.246 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57270653 SENWLWPNFRGRPV-FQEVSTJZSA-N 477.008 4.419 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)cc1 58856772 RTLTVDWUUNLZID-FCYPAOMHSA-N 450.563 4.327 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNc1cccc(C(=O)N2CCSCC2)c1C 62587270 HSTJZQLUUQUPQP-UHFFFAOYSA-N 462.413 4.306 0 40 JIAB Cc1cc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)ccc1Br 67217860 XUHBCHORRBVLFU-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB Cc1cccc(N(C)C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 67292046 YVFSCGXOGRHLMR-UHFFFAOYSA-N 467.525 4.124 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1cc(F)cc(F)c1 67318544 KUZQCLUGNIEYAM-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)Nc1ccc(Br)cc1F 67695070 KOKDOGFABBRYML-UHFFFAOYSA-N 481.119 4.213 0 40 JIAB COc1cc([C@@H]2c3cnn(C(C)(C)C)c3NC3=NC(=O)N(c4ccc(F)cc4)[C@@H]32)cc(OC)c1O 78546688 JGAOHJBSEMSJRD-WOJBJXKFSA-N 479.512 4.465 0 40 JIAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c(O)c(OC)c2)c1 96115634 AOTHYVSNRNGVRF-OFVILXPXSA-N 489.480 4.056 0 40 JIAB biogenic CSCC[C@H](NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1)c1nc2ccccc2[nH]1 96224259 AQXHJYXQYUDZSJ-IBGZPJMESA-N 493.054 4.371 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)cc(OCC)c1OCC 98212514 MQMRTRFSYOWUDB-UHFFFAOYSA-N 494.592 4.244 0 40 JIAB O=C1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C(=O)N1c1ccc(F)c(Cl)c1 100153768 PZDSXESEXVQMSB-SFHVURJKSA-N 456.732 4.240 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 100744951 NOZWOADKZUXHNV-WOJBJXKFSA-N 482.330 4.335 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccs1 100971880 CXWXJQNYQRSNIU-NSGFZQDZSA-N 484.599 4.315 0 40 JIAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102691558 MEHSPKADPRFFBE-CJKMCJCZSA-N 450.402 4.067 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCC[C@H](NC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)c2cc1C 109042001 OZXFILOLKOWSRY-UNMCSNQZSA-N 497.636 4.138 0 40 JIAB Cc1cc(Br)ccc1/C=C(\NC(=O)c1ccccc1)C(=O)NCc1cccc(N)c1 215671145 XSYPAHBOOXIRIX-HMAPJEAMSA-N 464.363 4.427 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1 222677927 IAMXHHJDHBZJGM-SFHVURJKSA-N 466.559 4.082 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 222844236 RFGNSFYKGCWNJN-UHFFFAOYSA-N 470.513 4.065 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1 223260891 IENQPXMBAWIZPA-YLJYHZDGSA-N 490.622 4.057 0 40 JIAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1 223321614 WJLYZGZPKQHOBW-MUUNZHRXSA-N 490.600 4.169 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 223783698 UGWAASBGDNMIFD-FQEVSTJZSA-N 453.004 4.203 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 223787016 YWXGIBWAZVGWGI-UHFFFAOYSA-N 479.042 4.200 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccccc2F)cc1 224763621 DNDCGJRSEBGBNR-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB Cc1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1N1CCCC1=O 224781053 KHPUXLHGACPHGM-UHFFFAOYSA-N 460.606 4.066 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)s1)c1ccccc1Cl 225202180 NAHBPAMBDUEFFA-UHFFFAOYSA-N 470.963 4.496 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl 225469842 ROKZKOOPQFDJPN-GFCCVEGCSA-N 458.183 4.462 0 40 JIAB CCCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(F)c(Cl)c2)S(C)(=O)=O)s1 225470115 DLPVRQVJSYHRKM-ZDUSSCGKSA-N 467.013 4.016 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 225815579 UELGCJIEZCBSIZ-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CCOC[C@H](Cc3ccc4ccoc4c3)C2)c(Cl)c1 257323694 WLMNCUBWULYBSN-GOSISDBHSA-N 455.942 4.174 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc2c(c1)CCCC2 260926398 ITRGSIIYDKOGFB-XUZZJYLKSA-N 458.599 4.373 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408591032 HWPZGTOFDUNYPD-INIZCTEOSA-N 486.977 4.275 0 40 JIAB COCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Cl)c1 408636149 LXTXWJADJVDRGH-UHFFFAOYSA-N 490.965 4.075 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5C)C4)c3)C(=O)[C@@H]2C1 408660983 MCXYSEYMCVFELA-AJSBUHFISA-N 472.541 4.108 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(O)c(I)c3)S2)cc1 408783668 OGFTZNCXBNHUDW-CFINBHSISA-N 452.317 4.159 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2)cc1OC 409126319 NOPFABFPSHAACS-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409135413 QLTCCHFQVQXYSH-SFHVURJKSA-N 451.596 4.445 0 40 JIAB O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409239847 QXHCPEJFMWMFGK-VGOFMYFVSA-N 486.105 4.317 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2)cc1 409382093 KJDJFQUGVGUPJG-UHFFFAOYSA-N 460.515 4.157 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCc5ccc([C@@]6(C)NC(=O)NC6=O)cc5)(C4)C2)C3)cc1 523554967 MSZGINWOTGAYSI-JFTJPDOKSA-N 471.601 4.204 0 40 JIAB COCCn1cnc2cc(C(=O)N3CCC[C@H]3c3cccc(C(=O)Nc4ccc(C)cn4)n3)ccc21 585183544 NWJHKXCSOSSBSQ-DEOSSOPVSA-N 484.560 4.011 0 40 JIAB Cc1cc(C)c(S(=O)(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)c(C)c1NS(C)(=O)=O 614745256 NJHLNBRFAJBIHZ-UHFFFAOYSA-N 490.632 4.160 0 40 JIAB Cc1nc(C)n(CCC(=O)N2CCCCCCCCN(C(=O)C3CC3)c3ccccc3C2)n1 643557095 BJSGJGIAHYBGQO-UHFFFAOYSA-N 451.615 4.411 0 40 JIAB CC(=O)Nc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 902507 GZFSLNJUJBAXRT-RUZDIDTESA-N 489.551 4.411 0 40 JIAB Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)Nc5ccc(C(C)C)cc5)CC4)nc32)cc1 1324594 CIWIXGJUTBPTIZ-UHFFFAOYSA-N 485.592 4.406 0 40 JIAB COc1ccccc1NC(=O)N(Cc1ccco1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1335693 MVMWQNAXEIFWLF-UHFFFAOYSA-N 463.490 4.381 0 40 JIAB Cc1ccc2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1C 1373287 QTMGZXHNEQTGIZ-UHFFFAOYSA-N 456.594 4.319 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 1375574 GXSBYQZJDOCGJE-UNMCSNQZSA-N 466.630 4.409 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@H](C(=O)O)c3ccccc3)ccc12 2091330 DVBYJMDAOLXRQB-VWLOTQADSA-N 457.482 4.013 0 40 JIAB biogenic Cc1ccc(-c2nnc(Nc3ccccc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 2325614 XQINUTYTCCBGQH-UHFFFAOYSA-N 462.575 4.398 0 40 JIAB Cc1ccc(C(=O)Nn2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2388120 JOSSPANFQDASPR-UHFFFAOYSA-N 471.542 4.000 0 40 JIAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1 2419712 MVLSRPDUHQFBLF-QGZVFWFLSA-N 455.879 4.065 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720807 LUZBJTZKNWLCKF-UHFFFAOYSA-N 462.575 4.370 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NC(C)C)S(=O)(=O)c1ccccc1 2815475 BBBGBXMDOQUXGU-UHFFFAOYSA-N 479.602 4.221 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)NCCC1=CCCCC1 3290967 XAYPDOGWYWPBEX-UHFFFAOYSA-N 459.575 4.132 0 40 JIAB NC(=O)NC(=O)COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2Cl)nc2ccccc12 3303396 UUWUMJXFDQEDFU-UHFFFAOYSA-N 452.681 4.214 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 3366002 GOWKCMLQJGKEEH-UHFFFAOYSA-N 471.872 4.363 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=S)N2Cc2ccccn2)cc1 4762327 PSDQNPACRIIRRA-HSZRJFAPSA-N 490.585 4.020 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 8767718 KHONFLZAOMSTQJ-WBADGQHESA-N 489.453 4.467 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)NC(=O)NC3CCCCC3)n2-c2ccccc2)cc1 8826352 MQJZYOJEKVWFEK-UHFFFAOYSA-N 495.605 4.106 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)CC1 8831619 ZPGKUKKLQZWINN-FMIVXFBMSA-N 471.026 4.171 0 40 JIAB Cc1c(CC(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8877211 FDPYWEGAHFUFJE-HXUWFJFHSA-N 483.948 4.213 0 40 JIAB biogenic CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2C=Cc3c(ccc4ccccc34)N12 9066150 MWYWRFTUJZMLGM-YCAMKHIRSA-N 472.928 4.446 0 40 JIAB CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cc(C)cc(C)c1 9095863 RPYVDPPRJDEQMY-LJQANCHMSA-N 455.559 4.010 0 40 JIAB CCc1ccc([C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2cccs2)cc1 9125493 BYNZQECFPBPGOB-XMMPIXPASA-N 484.643 4.159 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9200061 VJRGGUPWLBJNRD-IBGZPJMESA-N 460.559 4.473 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9209200 VZZVUJGBZOLKGP-ZDUSSCGKSA-N 479.587 4.296 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)cc(Cl)c1OC 9438357 OVCRUDCCGNGLQS-CMDGGOBGSA-N 457.954 4.395 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 9468218 WOXQADJRBAZWRN-UHFFFAOYSA-N 479.558 4.031 0 40 JIAB NS(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 9539482 UCNWINPTLUICQZ-UHFFFAOYSA-N 465.556 4.387 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1S(=O)(=O)N1CCOCC1 9632328 SOTDWZMYLVLRMI-UHFFFAOYSA-N 498.051 4.010 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2C)c1 9632526 GNJAAWQAEVCROT-HNNXBMFYSA-N 454.976 4.094 0 40 JIAB O=C(COC(=O)c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9632653 UKNAAPCZSUWAQA-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(-c4ccccc4)cn3N)[C@H](c3ccco3)C2)cc1 9792773 LTYIVHUOALIKPS-QFIPXVFZSA-N 473.558 4.336 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(N3CCCCCC3)cc2)C1=O 9834919 OHTDLRCJCDJPLW-DEOSSOPVSA-N 454.958 4.126 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)NC2CCCCC2)cc1Cl 9926577 PHTMUVJMXARELQ-QHAWAJNXSA-N 461.006 4.131 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccs3)ccc2N2CCCC2)cc1 9971114 SOAZPALGPXDAKN-UHFFFAOYSA-N 471.604 4.339 0 40 JIAB CCOc1ccccc1Nc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12 9971141 BSDFRYCEFUPASR-UHFFFAOYSA-N 451.533 4.314 0 40 JIAB CCCOc1cc([C@@H]2NC(=S)N(c3ccc(OC)cc3)C(C)=C2C(=O)OC)ccc1OC 10355708 ZNPHBXNYMJBDJM-QFIPXVFZSA-N 456.564 4.375 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)CC2)cc1 11273398 MXQWYBMLFYTLKV-UHFFFAOYSA-N 474.586 4.373 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)cc1 11726568 AQXLTWDJFOWULW-MRXNPFEDSA-N 495.626 4.236 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 12557076 BNAUGBMYDHWWGN-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N[C@H]1CCN(Cc2ccccc2)C1 12642219 UBGUKOBUVGPLDN-NRFANRHFSA-N 489.670 4.402 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC(C)CC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 12743298 XVRLSOVTIBFCIB-NVQXNPDNSA-N 466.578 4.455 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 12794386 XAFRGSHBIHYMOM-UHFFFAOYSA-N 450.438 4.419 0 40 JIAB CC(C)n1c(SCC(=O)N[C@H]2CCN(Cc3ccccc3)C2)nc2cc(Cl)ccc2c1=O 12808943 GNCMEKOEHXFFPY-IBGZPJMESA-N 471.026 4.114 0 40 JIAB Cc1cnc(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)cn1 12822447 CELZCJYHIWYEOJ-INIZCTEOSA-N 459.369 4.497 0 40 JIAB C[C@@H](NCC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccc2)cc1 12936297 OMUYCPGUWRXVOV-NLFFAJNJSA-N 454.636 4.353 0 40 JIAB O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12995139 JCYYBQJWYOJIRL-UHFFFAOYSA-N 499.898 4.161 0 40 JIAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2ccc(Br)cc2)s1 13004124 ZPXDRWUQFLWDCQ-UHFFFAOYSA-N 451.367 4.152 0 40 JIAB CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13025312 LSLCIPMURYWMMM-HSZRJFAPSA-N 461.518 4.298 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 13134000 RUUYJASAOMOFGE-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495459 PIMGMCYLNCYMHH-LADGPHEKSA-N 464.614 4.461 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c(C)c1 13632819 YMHLJBRGKGADGT-XMMPIXPASA-N 494.569 4.075 0 40 JIAB CC(C)CN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2F)c1=S)[C@H]1CCS(=O)(=O)C1 14262780 FKNJKYKFCGNUHK-IBGZPJMESA-N 492.617 4.451 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1cccc(C)c1 15008653 QFODPEKBXVMMHH-IWIPYMOSSA-N 485.565 4.182 0 40 JIAB Cc1sc2nc(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])[nH]c(=O)c2c1-c1ccc(F)cc1 15566065 RJVVWZKXWTZTAA-UHFFFAOYSA-N 470.507 4.399 0 40 JIAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](c3ccccc3)N(C)C)ccc2OC)cc1 16599762 QKDNLMMUFOFUGC-HSZRJFAPSA-N 481.618 4.091 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)cc1 17306510 CJDBEZZVTHEMQB-UHFFFAOYSA-N 498.611 4.412 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18100552 TVAZPMIFQMFVAP-BDTNDASRSA-N 450.878 4.105 0 40 JIAB O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(c3ccc(Cl)cc3)CC2)cc1 19832099 CWBCGBVTIBPJIF-XMMPIXPASA-N 450.966 4.133 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20012610 IAHBFKFBEDPLKJ-NRFANRHFSA-N 496.629 4.389 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014156 OSTJVLUJXNYJKO-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)c1 20900924 BSZLAWASSYDVBU-UHFFFAOYSA-N 466.588 4.163 0 40 JIAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CCCCC3)sc2n1)c1ccco1 21016952 QEKHPNSDEXTEES-UHFFFAOYSA-N 478.530 4.401 0 40 JIAB NC(=O)N[C@H](CC(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1Cl 21136858 XLCXWXYIKLFLHX-JOCHJYFZSA-N 481.936 4.200 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)NCc4cccs4)c4nc(C)ccc4c3=O)n2)cc1 21655386 PODWCASIYSKOSQ-UHFFFAOYSA-N 471.542 4.108 0 40 JIAB CCOc1ccccc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942669 GNXYVICVDFHQLA-UHFFFAOYSA-N 487.940 4.273 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1C 22247476 ZRJZPUPLBQUZOZ-NVQXNPDNSA-N 494.657 4.421 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cc(Cl)cc(Cl)c4)CC3)n2)cc1 22955525 BMSFCHCYFFHMBZ-FARCUNLSSA-N 473.360 4.410 0 40 JIAB Cc1cc(C)c(S(=O)(=O)n2cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c3ccccc32)c(C)c1 25783351 FKFFMEHZWLQPKM-HXUWFJFHSA-N 486.590 4.324 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 26773591 HWNCZKYXFFWGKP-UHFFFAOYSA-N 479.558 4.020 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1cc2c([nH]c1=O)CCCC2=O 29925842 LYLSJGBWVRAIGB-UHFFFAOYSA-N 452.514 4.019 0 40 JIAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1)c1ccc(OC)cc1 30851255 WAEAIMRYAXHCSZ-QHCPKHFHSA-N 498.601 4.419 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1Cl 32125223 VJCFSSPTYJNQPS-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB CCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1OCC 32708030 LGBJAOHRLHTFDI-ZRDIBKRKSA-N 450.516 4.463 0 40 JIAB CC(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)Oc2ccc(Br)cc2Cl)c1 32796758 FQYIGJOQNOBDNY-UHFFFAOYSA-N 464.740 4.490 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(-c2noc(-c3ccc(C)cc3)n2)cc1OC 33013209 WDMVQTQISRWOCJ-UHFFFAOYSA-N 459.502 4.424 0 40 JIAB Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(F)c(C(N)=O)c3)ccc2C)c(C)c1 33063031 YDGARZLIABIUCJ-UHFFFAOYSA-N 469.538 4.211 0 40 JIAB CCCSc1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc(CC)cc2)n1 46086509 GROOBARHYLZENI-UHFFFAOYSA-N 465.417 4.452 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 57099763 FBHMUIYEZZZGEI-WEVXLUSXSA-N 471.985 4.476 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491616 WJNFZNGYQIYPSM-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cnc(Sc2nccn2C)c(Cl)c1 58216455 ZNJHWLYAJQILDR-CQSZACIVSA-N 453.959 4.034 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2ccsc2c1=O 67209301 CCWLDHPBNXBOCV-UHFFFAOYSA-N 490.654 4.192 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2ccc(Cl)cc2F)c(=O)c1CCO 67301284 DPJPSJPCHDRKRV-UHFFFAOYSA-N 483.849 4.204 0 40 JIAB O=C(C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1ccccc1 96191950 CGDFOJKIKUQAIK-CTNGQTDRSA-N 474.314 4.066 0 40 JIAB CCCNC(=O)[C@@H](C)NC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 104739489 HOZHTVYOIUDDGO-SQFNAUOLSA-N 471.557 4.485 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(Cc3c(Cl)cccc3Cl)C2=O)ccc1OCC(N)=O 106716642 VNDRSAGLRWGSEU-NVMNQCDNSA-N 481.357 4.493 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)Cc2ccccc2)cc1OC 222762358 LNZGGYDPWRAXPX-NRFANRHFSA-N 460.574 4.023 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223252059 LNTQHZHDWVJHAV-GOTSBHOMSA-N 464.591 4.052 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223467409 QOIWUIBRMAQVQE-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 223520295 LGDOGSSRIXGLJC-GOSISDBHSA-N 472.994 4.464 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1 223829201 VTGXTCWZVJZKDQ-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(C)c4)CC3)s2)cc1 224204229 WMIYWYQIJNPORM-UHFFFAOYSA-N 470.620 4.002 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1Cl 224863377 QUOHJKFMOSTNJJ-UHFFFAOYSA-N 457.257 4.297 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)cc1C(F)(F)F 224920266 YOAUMDKMFWNGOJ-UHFFFAOYSA-N 480.911 4.403 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 224999820 BVLDHEOTLIXDIS-SFHVURJKSA-N 491.426 4.397 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCCCN1CCc2ccccc2C1 225128149 GBKHMMJHUWJYRO-BWAHOGKJSA-N 459.615 4.392 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 225210040 JKYXOTFZCQKJQD-VWLOTQADSA-N 486.584 4.478 0 40 JIAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225880466 YAAPNRKZODTRPF-WOJBJXKFSA-N 453.004 4.469 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 226088087 WKPPKWINUJJCBI-QGZVFWFLSA-N 465.413 4.359 0 40 JIAB CN1CCC[C@H]1C(=O)NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1 257210097 BTDOTAFAEQNIHR-MQBBCOJQSA-N 462.634 4.216 0 40 JIAB COc1cccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1 257257499 KPWMMXKZAJHTHG-NDEPHWFRSA-N 477.532 4.427 0 40 JIAB O=C(c1ccc(Cc2ccccc2F)nc1)N1CCC[C@H](Cc2nccnc2-c2ncc[nH]2)C1 257315579 VCAKUSAOPCEHRR-GOSISDBHSA-N 456.525 4.087 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C(C)C 260942965 SJGOPEIHJOSGPS-UXHICEINSA-N 458.624 4.405 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2Cl)cc1 408636522 RNMRYPRRKTXDDM-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408640962 BTJUUGKUEAIGHY-GVCQBIPESA-N 483.351 4.429 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3C)C(=O)[C@H]2C1 408650744 BMQKNSPHLATKRC-PMVMPFDFSA-N 486.568 4.416 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 408664151 YVVIQXDUDZXDQZ-BQLROHOASA-N 495.362 4.287 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O)Nc1ccc(N2CCOCC2)cc1 409146544 SUXBJJXCPPDVMA-UYRXBGFRSA-N 491.491 4.217 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 409194708 LNUUMDSYBFBDFN-NKFKGCMQSA-N 479.602 4.251 0 40 JIAB COCCN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O 409213717 VMTMIQQGVQPNRL-NHDPSOOVSA-N 471.575 4.500 0 40 JIAB COC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)c1 409329798 GOUFSKJQVJQECS-UHFFFAOYSA-N 454.552 4.035 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccccc2C(C)C)n1C 409338784 AYJDBFJTHVAPHG-KRWDZBQOSA-N 451.596 4.469 0 40 JIAB C[C@@]1(O)CCN(C(=O)NCc2ccccc2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 514290247 WRJFDURFHXWWSA-WRALFONMSA-N 467.566 4.093 0 40 JIAB biogenic,in-vitro Cc1ccc(OC[C@]2(O)CCCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)cc1 585271204 LKFCNCKUVPWHQW-NDEPHWFRSA-N 466.622 4.182 0 40 JIAB CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCCN2C)C1 601014516 MZINSDQMRYEADA-JOCHJYFZSA-N 468.594 4.365 0 40 JIAB CN1CCN(CCNC(=O)c2cn(-c3ccccc3)nc2-c2ccc(-c3ccccc3)cc2)CC1 620348374 CXVWGZVAUYJKLZ-UHFFFAOYSA-N 465.601 4.184 0 40 JIAB O=C(CCOc1ccc(F)cc1)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573733 LJNBEZVNHFGUCJ-UHFFFAOYSA-N 452.482 4.220 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@H](OC(C)=O)C[C@@]32O)C1 2060990634 NHHVQEFHQTULER-YPJLGBGMSA-N 486.605 4.354 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccccc4)n13)CC2 630337 YPKSUHGEABSVST-UHFFFAOYSA-N 466.588 4.152 0 40 JIAB COc1cc2cc(CN(Cc3ccco3)C(=S)NCc3ccccc3)c(=O)[nH]c2cc1OC 895133 YZXSLSYKVUAESJ-UHFFFAOYSA-N 463.559 4.215 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)NC5CCCCC5)CC4)[nH]c32)cc1 1324745 ZAECCZXQKKSATJ-UHFFFAOYSA-N 491.640 4.082 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)o1 1339154 HATBYIBIKBEUHO-DEOSSOPVSA-N 489.557 4.074 0 40 JIAB O=C1O[C@@H](N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Br)cc2Br)c2ccccc21 2096304 ZIQVPSVTTNHPTH-CRAIPNDOSA-N 494.139 4.010 0 40 JIAB biogenic C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)[C@H]3[C@H](O)[C@@]21C 2099077 XJBYWFYXIAOOJI-IOQWPDDHSA-N 479.448 4.400 0 40 JIAB biogenic COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 2420738 AFMVXBNOSJXHFD-SFHVURJKSA-N 499.932 4.382 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccccc1 2672621 OILRDJQEPOZXLF-ZMUHTPIZSA-N 473.381 4.105 0 40 JIAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccc(OC)cc3c2=O)cc1 2690153 SIBJGXVKIXNRAC-UHFFFAOYSA-N 486.524 4.287 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccccc1C 2691473 BPVPTLGHHATERJ-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB Cc1cc(Br)cc(Cl)c1OC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 3314326 NCDIGZGVTLCLGP-LBPRGKRZSA-N 466.715 4.141 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)N(C)[C@@H]3CCS(=O)(=O)C3)[nH]c2-c2ccc(C)cc2)cc1 8671315 HHFSBZJZAZOLMF-HXUWFJFHSA-N 469.632 4.098 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2csc3c2CC[C@H](C)C3)cc1S(=O)(=O)N1CCCCC1 8694015 RNLLWNQGDARIPE-INIZCTEOSA-N 490.647 4.151 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3s2)cc1 8724292 BZFADEYIKSJEOJ-GOSISDBHSA-N 478.603 4.133 0 40 JIAB C[C@H]1Oc2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc(F)cc3)cc2NC1=O 8901962 YEHVGRACDZVVII-CMJOXMDJSA-N 486.503 4.006 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCc2ccccc2)s1 8912498 FUDZILFTHGFILX-UHFFFAOYSA-N 464.634 4.123 0 40 JIAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1 8921994 ACDFIDRNGQHKJG-UHFFFAOYSA-N 486.569 4.395 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1-c1ccccc1 9130881 MNNQFWRQTFSQNR-UHFFFAOYSA-N 479.587 4.046 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200429 VLSIIMLJEXODJB-UHFFFAOYSA-N 479.299 4.275 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@H]1c1ccc(F)cc1 9237597 JFQNVDHFHWJSKR-DLBZAZTESA-N 462.348 4.194 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1Br 9237791 UPVJZBUPORNUKC-IRXDYDNUSA-N 494.802 4.409 0 40 JIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(Br)c(C)c2)C1=O 9284319 IJNGUWXFYTUCER-FQEVSTJZSA-N 464.747 4.207 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9290756 HWXFSYBPOYVBAR-HHHXNRCGSA-N 453.542 4.153 0 40 JIAB COc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1OC 9382230 SDMYXZRAUALFPI-JOCHJYFZSA-N 479.558 4.067 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)c1ccc(-n2cccn2)cc1 9465418 DMBCWMHUOQAAET-UHFFFAOYSA-N 454.458 4.204 0 40 JIAB O=C1C[C@@H](c2ccccc2OCCc2ccccc2)c2c(n3c(nc4ccccc43)[nH]c2=O)N1 12323675 PMPZCYJXMBRTTG-IBGZPJMESA-N 450.498 4.271 0 40 JIAB O=C(Nc1ccccc1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(Cl)cc1 12437607 KKLUODWUFPDVAK-LVWGJNHUSA-N 453.907 4.133 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)COc3ccc(Br)cc3Cl)CC2)cc1 12558563 RYYJEZXWPOBUER-UHFFFAOYSA-N 451.748 4.033 0 40 JIAB CCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(Cl)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12561323 JBOXJOAKDUTKDQ-HXUWFJFHSA-N 477.055 4.499 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1ccc2ccccc21 12609381 JZHCXLXVYREOBB-UHFFFAOYSA-N 467.635 4.345 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)cs1 12637135 XIKIGUYOQRRDSU-UHFFFAOYSA-N 463.531 4.116 0 40 JIAB C[C@@H](Sc1nnc(N2CCCC2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N2CCCCC2)cc1 12638141 DQCLESRQAPAIGR-DENIHFKCSA-N 484.670 4.167 0 40 JIAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1cccc(Oc2ccccc2)c1 12751250 PXSRPOVBXOJGOG-UHFFFAOYSA-N 472.328 4.270 0 40 JIAB CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)c1 12751672 YJPPYOJOYVJUTC-UHFFFAOYSA-N 467.595 4.002 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)ccc1Cl 12789917 AHQSVDKBAVYIQT-UHFFFAOYSA-N 478.014 4.295 0 40 JIAB O=C(C1CCN(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)CC1)N1CCCCC1 12903523 RCVDCXXKUXXOMH-HSZRJFAPSA-N 457.665 4.008 0 40 JIAB COc1cc(C(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc(OC)c1Br 12981451 LMYFUNQPJIOQHN-UHFFFAOYSA-N 458.356 4.258 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 13002694 XAXAEJOMGBBVMQ-INIZCTEOSA-N 458.971 4.191 0 40 JIAB CC[C@@H](C)c1ccc(N2C(=S)N[C@@H](c3ccc(OC)c(O)c3)C(C(=O)N3CCOCC3)=C2C)cc1 13056587 RAZMFLPTFKPVFC-NSYGIPOTSA-N 495.645 4.483 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC 13097686 KRIWRQLVVSCPHA-OQLLNIDSSA-N 458.580 4.311 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)cc12 13099842 CSBVNVSCDSRATE-XMMPIXPASA-N 493.976 4.220 0 40 JIAB C[C@@H](CNC(=O)CSc1nnc(-c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1)c1ccccc1 13101090 ADVBDGXTQOQSQA-KRWDZBQOSA-N 489.601 4.185 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cc(F)ccc4F)cs3)cc2)C[C@@H](C)O1 13145345 GUPJBDGUZAZNLS-OKILXGFUSA-N 493.557 4.139 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1 13567337 PVMLCNZTKUADAA-HNNXBMFYSA-N 457.939 4.207 0 40 JIAB CC[C@@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716579 HFCOBTABCSDBNG-SFHVURJKSA-N 478.636 4.214 0 40 JIAB Cc1c(N/C=C2\C(=O)N(c3ccccc3)C(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C 13816063 JUTUNRSYAJVTND-QJOMJCCJSA-N 450.498 4.124 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)Cc1ccccc1 13858193 UFAQWNZIZYKDQR-UHFFFAOYSA-N 485.005 4.124 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nc(-c2cccs2)n[nH]1 14021788 LYCACYFFMHLHRP-UHFFFAOYSA-N 491.664 4.217 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 14184991 ULOXYWZYOCXWQY-NRFANRHFSA-N 468.667 4.117 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@@H](c1cccc(OC)c1OC)C(C(=O)Nc1cccnc1)=C(C)N2 17243728 DMUKBWXYYOAPFR-QHCPKHFHSA-N 498.543 4.294 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)c(=O)n(-c2ccccc2)n1C 18026171 KZLUFXHLLJXGJS-QGZVFWFLSA-N 494.548 4.015 0 40 JIAB C[C@@H](c1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1)N1CCCCC1 18437991 JEHUQORBUWLOHG-RBUKOAKNSA-N 490.633 4.280 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19522951 TXIZMKYJYQAQEO-SANMLTNESA-N 489.668 4.232 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H]2CCCc3ccccc32)CC1 20018432 JTCCPCZDPBQVBW-NRFANRHFSA-N 477.026 4.333 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 20034904 CXTHLNWTUPRKTF-UHFFFAOYSA-N 450.988 4.233 0 40 JIAB CCOc1ccccc1C(=O)NC(NCc1ccc(OC)cc1)(C(F)(F)F)C(F)(F)F 20792574 MEBHZURHQQGIBK-UHFFFAOYSA-N 450.379 4.434 0 40 JIAB O=C(C[C@H]1C(=O)N(CCc2c[nH]c3ccccc23)c2nc3ccccc3n21)NCCc1ccccc1 21005886 RYJDVIYJESJNNF-SANMLTNESA-N 477.568 4.397 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)NCc1ccc(F)cc1 21053051 ZWRSFQOMKUEWCA-QFIPXVFZSA-N 458.518 4.207 0 40 JIAB CC(=O)N[C@H](CC(=O)NCCSc1ncc(C(F)(F)F)cc1Cl)c1cccs1 21899401 KSVHYVUMBGCPEV-CYBMUJFWSA-N 451.923 4.291 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(OC)c1 22755648 ZSOMMHGJNHDKIC-UHFFFAOYSA-N 495.944 4.285 0 40 JIAB Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4cccc(Br)c4)c3=O)n2)cc1 23125858 PVKGXYINVKUKSS-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COc2c(F)cc(Br)cc2F)CC1 23211957 BCJBLOPQPNJTJH-MRXNPFEDSA-N 475.761 4.251 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@@H](CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1 23485794 RTGSJXCUAHLLBR-PKTZIBPZSA-N 490.069 4.153 0 40 JIAB C[C@H](NCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 24985082 URPVCNAFVIIMRI-JTSKRJEESA-N 491.569 4.458 0 40 JIAB COc1ccc([C@@H](CNC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)N2CCCCC2)cc1 27667954 OOZIKOUZKYVUTE-AEYMSQMJSA-N 467.654 4.061 0 40 JIAB CCCNC(=O)CN1CCC(NC(=O)CS[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 29218051 VHFZKFQAPGWDEA-VWLOTQADSA-N 474.070 4.269 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC(C(=O)N2CCC[C@H]2c2nnc3ccccn23)CC1 32809082 PUAQWIODJVRZAX-QHCPKHFHSA-N 453.546 4.098 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 40148895 CRFZKUIENSINMN-ZDUSSCGKSA-N 456.262 4.354 0 40 JIAB CSc1ccc(-c2noc(Cn3c(=O)n(-c4cccc(C)c4)c(=O)c4sccc43)n2)cc1 48986946 RDWBJQWRWQVRQR-UHFFFAOYSA-N 462.556 4.343 0 40 JIAB Cc1cc(=O)c(C(=O)N[C@H](c2nc(-c3ccncc3)no2)C(C)C)nn1-c1ccccc1C(F)(F)F 62633078 POCBMERNEOZVHX-IBGZPJMESA-N 498.465 4.132 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)N4CCN(c5ccc(F)cc5)CC4)nccn3n2)cc1 67290487 PQQPWMJWJPTREV-UHFFFAOYSA-N 491.592 4.375 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc1 67318338 CKMVFIDGILEJLT-UHFFFAOYSA-N 451.486 4.315 0 40 JIAB CCCc1c(OC)c2c(c(OC)c1[C@@H]1NC(=O)c3sc4nc(C)cc(COC)c4c3N1)OCO2 78549427 BGYXTODQUSOMTP-QFIPXVFZSA-N 485.562 4.304 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCCO2 96115211 ZWLYUWAOARFJCE-INIZCTEOSA-N 488.448 4.092 0 40 JIAB biogenic CCS(=O)(=O)[C@@](Cl)(I)[C@H](O)c1ccc(-c2ccccc2)cc1 96520089 PYWFGMSYUBXSBN-CVEARBPZSA-N 450.725 4.149 0 40 JIAB O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C(/NCc1cccc(F)c1)Nc1ccccc1 101382471 UTCOVEVGXWRYQX-MRCUWXFGSA-N 464.884 4.175 0 40 JIAB COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@@H]1C 221149297 MXDSJQHFFDGFDK-ZDUSSCGKSA-N 459.909 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1cccc2ccccc12 222857016 PAWDDJGXUNOGHM-UHFFFAOYSA-N 452.576 4.199 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 222884334 NTYMSOMLMZIRPQ-OAQYLSRUSA-N 477.399 4.169 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)c1ccc2c(c1)CCC2 223214744 WCEMGVVJNLIUBA-KRWDZBQOSA-N 461.027 4.248 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 223414583 ITVUXAXFTXOPLO-UHFFFAOYSA-N 461.034 4.119 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223783768 UIDJPVHRHNRUBY-HSZRJFAPSA-N 498.023 4.440 0 40 JIAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223908573 FZCCLJBWMASOOQ-IBGZPJMESA-N 452.576 4.330 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224825265 LSAAVUMAYPQUFA-UHFFFAOYSA-N 492.085 4.497 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccccc2)cc1 225258047 XIWMTPWZJDVLJT-UHFFFAOYSA-N 452.576 4.028 0 40 JIAB CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)s1 225547007 WTDWKONXFHGHNJ-QMMMGPOBSA-N 488.966 4.116 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 225882815 LHXBUKWNGMQHMN-UHFFFAOYSA-N 466.559 4.111 0 40 JIAB CCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@](C)(O)[C@H]2C(=O)Nc2ccccc2)c1 245241631 LPGCJXAIUCSBOW-AQWTWLKTSA-N 486.568 4.403 0 40 JIAB COc1ccc(Oc2cncc(C3CCN(C(=O)c4cncc(-c5cncnc5)c4)CC3)n2)cc1 257300864 RVZJWPUZXOEYIR-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB CC(=O)n1cc(CN2CCO[C@@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)c2ccccc21 257306651 SVFNHXNUJSKAJF-OAQYLSRUSA-N 462.575 4.186 0 40 JIAB COc1ccc(OC)c(CNC(=O)c2nc([C@@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)c1 306142758 XINZZELKKRBKQA-QHCPKHFHSA-N 484.556 4.259 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(OC(=O)c2cccs2)cc1 408649544 LEMXALUUGBXWAC-INIZCTEOSA-N 483.929 4.400 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3Cl)c(=O)n2[C@H]1c1ccc(C)cc1 408823912 FVMAGQRBTGDAAZ-CNEDASOKSA-N 487.408 4.414 0 40 JIAB COc1cccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)c1 409028362 MASSDNUIEODYKJ-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1C 409364767 LNLCBRDYZBDMPP-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)N1CCc2c(ccc(Cl)c2Cl)C1 523887805 FEGQMIMJYOVOSL-FQEVSTJZSA-N 452.357 4.274 0 40 JIAB CC(C)[C@@H](NC(=O)C1CCC(C(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)CC1)c1nc(C2CC2)no1 589930912 SYKATAANFKZLLK-NTFDOXNWSA-N 498.628 4.341 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1 642137267 MFYMRELRBLIWNN-PWUYWRBVSA-N 465.553 4.160 0 40 JIAB CC(C)CC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2ccnc2)Cc2ccc(Cl)cc21 643565441 GLBAGTNXELGTOT-UHFFFAOYSA-N 474.049 4.059 0 40 JIAB COc1ccc(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)cc1 643582009 HRRWAHSPUFPXOM-KAYWLYCHSA-N 494.632 4.339 0 40 JIAB CCOC(=O)c1nnn(-c2nc(N)nc(N(c3ccccc3)c3ccccc3)n2)c1-c1ccccc1 1438468 FMMAWEQQRNIWGV-UHFFFAOYSA-N 478.516 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2cc(C)cc3oc(=O)c(C)c(C)c23)cc1 2092577 DTBMEQQJDRPIRB-FQEVSTJZSA-N 471.575 4.325 0 40 JIAB biogenic CCCSc1nc2sc3c(c2c2nnc(SCC(=O)OCC)n12)CC(C)(C)OC3 2361170 DCSASKXKKVSZTJ-UHFFFAOYSA-N 452.627 4.348 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1cccc(OC)c1 2692068 BFTCJYUTXKDGBR-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc([C@@H](C)n3ccc(C)n3)o2)sc2c1CC[C@H](C)C2 2730986 ICZPDURWDMKKEW-GXTWGEPZSA-N 489.623 4.278 0 40 JIAB C[C@@H]1CCCCN1C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1 3300221 WHKACARSKNYHLB-DYESRHJHSA-N 450.564 4.273 0 40 JIAB COC(=O)c1cc(COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)oc1C 3363731 PDTMHNCQPSZLAY-UHFFFAOYSA-N 453.834 4.186 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 8383850 PXUSXHHTIDZJJC-YJBOKZPZSA-N 457.910 4.074 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c(C)n1C[C@@H]1CCCO1 8718650 QUGISPZUYZYGKM-CCLHPLFOSA-N 459.546 4.087 0 40 JIAB Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3)nn12 8831531 OZPQSGRHMBJBDD-UHFFFAOYSA-N 466.592 4.323 0 40 JIAB CC(C)COc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 8832712 KMQLORZIWLCOMQ-UHFFFAOYSA-N 487.494 4.254 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc(-c4ccoc4C)nn3c2=O)cc1 8834038 IVPNQHVWAVOOEQ-HYARGMPZSA-N 481.537 4.128 0 40 JIAB O=C(NCCOc1ccc(C2CCCCC2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1 8867237 GQXCJIBDRLSGEL-DEOSSOPVSA-N 456.608 4.083 0 40 JIAB CCOC(=O)C1(c2ccccc2)CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 8868827 ZEZCHMFRDUSUTB-UHFFFAOYSA-N 450.457 4.121 0 40 JIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1ccccc1C(=O)NC1CC1)OCCO3 8982866 MHNLPIFFRBASKX-SFHVURJKSA-N 475.589 4.177 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@@H]1CCS(=O)(=O)C1 8994554 GBJCTGFCFLVPRY-LJQANCHMSA-N 489.977 4.203 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccco3)n2-c2ccccc2F)cc1 9023800 AMJAJLLLEJKTBE-HNNXBMFYSA-N 452.511 4.472 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2sc(C)c(C)c2c1=O 9119906 UODCBJMTHIHLCX-GJZGRUSLSA-N 487.647 4.109 0 40 JIAB COc1cccc(NCc2nnc(SCc3nn4c(=O)cc(C)nc4s3)n2C2CCCCC2)c1 9204737 UKUYWMVHVYLYNB-UHFFFAOYSA-N 497.650 4.469 0 40 JIAB CCN(Cc1cccs1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9216883 HZUUPELUCZEDLI-UHFFFAOYSA-N 472.588 4.373 0 40 JIAB CS(=O)(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1Br 9227755 ZTLLNHIOKOGDJZ-UHFFFAOYSA-N 473.392 4.121 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)n1C(C)C 9263994 LOKKKORZPPCZBX-UHFFFAOYSA-N 459.522 4.106 0 40 JIAB CCOc1ccc(N[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N(CC)CC 9366183 UTTBWRBEBPZKTI-HNNXBMFYSA-N 453.992 4.208 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)C[S@@](=O)C3)cc(OCC)c1OCC 9414019 PYBZGABQCDQPJE-UUWRZZSWSA-N 487.553 4.222 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1 9445823 PAAUVXMCHGFNLW-UHFFFAOYSA-N 464.572 4.278 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1)N1CCN(c2nccs2)CC1 9468005 RAJOETBFDWZCOF-UHFFFAOYSA-N 497.429 4.213 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CSc3nn4c(=O)c(C(C)(C)C)nnc4s3)cs2)cc1 9578709 XQZFWNFOHWIFGG-UHFFFAOYSA-N 486.648 4.082 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)Nc1ccc(SC(F)F)cc1 9593984 UQGAPYHFOOSWSL-UHFFFAOYSA-N 466.481 4.175 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9647812 DWXDWIXEBMBKQL-UHFFFAOYSA-N 491.544 4.490 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)NCC12CC3CC(CC(C3)C1)C2 9666620 WHACOQKOMHSIRF-UHFFFAOYSA-N 455.986 4.383 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)c(OC)c1 9715617 CXDQPBLQLMAJPF-CCEZHUSRSA-N 481.526 4.156 0 40 JIAB CCN1CCN(c2ccc(NC(=O)Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)cc2)CC1 9716453 DYHRLRSVQFUHBB-UHFFFAOYSA-N 491.592 4.045 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1cccc(-c2nnc3n2CCCCC3)c1 9752794 OEIANGGFSSWJRO-UHFFFAOYSA-N 493.633 4.027 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)c1ccc2c(c1)OCO2 9767958 VRBWIVYAZTXEKF-KRWDZBQOSA-N 457.939 4.481 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)c(OC)c1OC 10352970 NWGAUUVVZCLBRA-OAQYLSRUSA-N 494.573 4.357 0 40 JIAB COC[C@@H](C)n1c(S[C@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 10420177 WVFMMFQQLXJDDY-RWJFQPFISA-N 455.624 4.170 0 40 JIAB CN(CCOc1ccc(F)cc1)C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10673302 CFDCMXFUZBCAFK-UHFFFAOYSA-N 468.550 4.118 0 40 JIAB CCCNC(=O)[C@H](C)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1CC(C)C 11149697 YXICGJVNLIEUFP-ZDUSSCGKSA-N 472.442 4.031 0 40 JIAB Cc1c(CC(=O)N[C@@H](C(=O)O)C(C)C)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 11865475 YBJCBVOIXDSBMO-HSZRJFAPSA-N 451.450 4.422 0 40 JIAB biogenic Cc1nnc(NC(=O)CSc2nnc3c4c(C)c(C)sc4nc(Cc4ccccc4)n23)s1 12500026 GFASPOPWYAGWEP-UHFFFAOYSA-N 481.632 4.437 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccc3O)CC2)cc1OC 12564365 GIHLWKSELIVNMH-UHFFFAOYSA-N 498.583 4.284 0 40 JIAB COc1ccc(NC(=O)c2ccc(N[C@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 12593780 NBXBNJZHJKIMJH-OAQYLSRUSA-N 472.589 4.092 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1 12603591 NNEITHLVWXTOOD-VWLOTQADSA-N 481.508 4.071 0 40 JIAB COc1c(F)c(F)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c(F)c1F 12605800 HRMWHYNSOYQBHQ-UHFFFAOYSA-N 472.391 4.444 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 12641433 BIDJKNZXXBBYAJ-FQEVSTJZSA-N 452.532 4.189 0 40 JIAB CN(CC(=O)N1CCN(Cc2ccc(Br)s2)CC1)Cc1ccc(Cl)s1 12791086 CLJHVUFVUKVPRT-UHFFFAOYSA-N 462.866 4.002 0 40 JIAB Cn1c(CCC(N)=O)nnc1Sc1nc(CN2CCCCC2)nc2scc(-c3ccccc3)c12 12873028 VBEVLMMMROKRHK-UHFFFAOYSA-N 493.662 4.042 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 12922437 ZINLHAYRVNFEML-LJQANCHMSA-N 495.576 4.426 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)s2)cs1 12971485 AVMRQBCZGGPJAH-UHFFFAOYSA-N 493.651 4.079 0 40 JIAB O=C(NCCSCc1ccc(Br)s1)c1ccc(S(=O)(=O)C(F)F)cc1 12982496 RFWRSSGLHJYEIW-UHFFFAOYSA-N 470.382 4.170 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(OC(F)(F)F)cc1 13097353 FJCKPVVYCSQZAU-GOSISDBHSA-N 472.847 4.175 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(Cl)cc1 13146212 CVBYCLDYOCBPLN-UHFFFAOYSA-N 474.970 4.152 0 40 JIAB COC(=O)CCn1c(C)cc(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)c1C 13149624 YZAMHABDDMBITM-UHFFFAOYSA-N 467.522 4.128 0 40 JIAB CN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 13149777 OUTFZBSNKNAPEO-XMMPIXPASA-N 467.978 4.050 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507955 PEFUPKISOKXJGW-RUZDIDTESA-N 477.536 4.372 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4ccc(OC)cc4OC)cc3s2)cc1 13691483 HBXFFQCTUCFLAC-UHFFFAOYSA-N 499.570 4.375 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nnc(C(C)C)s1 13956317 DPHCXFYLOJJEET-UHFFFAOYSA-N 472.640 4.462 0 40 JIAB O=C([C@H]1CCCO1)N1CCN(c2nc(-c3cccs3)nc3sc4c(c23)CCCC4)CC1 14065989 DMNQHQILNGBTME-MRXNPFEDSA-N 454.621 4.126 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1Cc1ccc(F)cc1 14128977 FETLCFPWLKFSNR-VWLOTQADSA-N 465.550 4.320 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(Nc3ccc(N4CCCCC4)nc3)c2c1C 14197924 ZLYQPRFTESEESE-UHFFFAOYSA-N 496.637 4.138 0 40 JIAB Cc1nc(CCNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)cs1 14248963 RSQYBVLUOJYKPX-UHFFFAOYSA-N 463.563 4.188 0 40 JIAB O=C(CCCNC(=O)c1ccsc1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 14503681 AGAQSLOJHUKNJJ-UHFFFAOYSA-N 458.587 4.486 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cccnc1 15019506 SJISFUPRNXFJCM-UHFFFAOYSA-N 451.581 4.245 0 40 JIAB COc1ccc(C(=O)N2CCN(c3nc(-c4ccc(C)cc4)cs3)CC2)c(OC)c1OC 15084149 JIHOQZOCVBDOQH-UHFFFAOYSA-N 453.564 4.107 0 40 JIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 16045306 CIHFGOGZNRCDQB-UHFFFAOYSA-N 464.971 4.125 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(Cl)cc3F)c2)cc1 16131238 KKKPYKGTMPIFQG-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB CC(=O)Nc1cccc(C(=O)OCC(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1 16684564 AWVIPJLLFAPZJT-UHFFFAOYSA-N 454.486 4.293 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16902767 SUEYAGGRXJJJGN-VQTJNVASSA-N 459.521 4.444 0 40 JIAB Cc1cc(NC(=O)COc2ccc(F)cc2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011860 CJQIVKRYFCKQHF-UHFFFAOYSA-N 477.887 4.120 0 40 JIAB Cc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(=O)n1Cc1ccccc1 19144446 KVCMLKWRKKJRFK-UHFFFAOYSA-N 476.602 4.051 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(C3SCCS3)cc2)CC1)Nc1ccccc1Cl 19602814 CTZSTKXIWVJXDZ-UHFFFAOYSA-N 462.040 4.215 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3F)cc2)cc1Cl 20020978 PFGYHGXOXZPRKE-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)S(C)(=O)=O)c1 20041222 WDNGJFWCAIIFAE-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB Cc1ccsc1[C@H]1Cc2c(C(=O)N3CCN(C)CC3)c(=O)cc(C)n2-c2ccccc2S1 20452319 CQRSOWJHYIGANZ-JOCHJYFZSA-N 465.644 4.293 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(Nc3ccc4nc(N5CCOCC5)sc4c3)c2c1C 20669309 XTCGMFPPKCVLRI-UHFFFAOYSA-N 496.662 4.330 0 40 JIAB COc1ccc2nc(Nc3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)nc(C)c2c1 20797946 LNWHXYBDDOYLQY-UHFFFAOYSA-N 466.339 4.435 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Sc1nnc(C(F)(F)F)n1N 20817819 NQSGPEABEDSSNX-SNVBAGLBSA-N 485.513 4.035 0 40 JIAB Nn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1cccc(Cl)c1 22207423 MAKDCGXXEWONIA-UHFFFAOYSA-N 463.748 4.417 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1 22247946 XNOLHWIMPCULSE-IZZNHLLZSA-N 478.614 4.169 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC 22519190 FNIIEPTVWXTMJM-NSHDSACASA-N 495.812 4.307 0 40 JIAB Cc1ccc(C)c(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c1 22987656 AODGGDSOXWPYTI-FQEVSTJZSA-N 465.619 4.099 0 40 JIAB Cc1nnc(SCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)n1Cc1ccccc1 23922012 IYKBZDTUKRITJL-GOSISDBHSA-N 492.674 4.242 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 23989872 FJVQMAACPDQCDN-DHZHZOJOSA-N 496.640 4.279 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCC(Cc2ccccc2)CC1 24607456 RPMCXNJXQUMDQO-UHFFFAOYSA-N 475.054 4.363 0 40 JIAB O=C(CCN1C(=O)COc2ccccc21)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 26391567 HCJZFUAGEHPRGT-RMKNXTFCSA-N 470.525 4.320 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N(Cc3ccccc3F)C3CC3)ccc2Cl)C[C@@H](C)O1 26393757 YRQZCRKGDDTBCR-HZPDHXFCSA-N 480.989 4.082 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30849040 RGQLTIYJOQWLMC-QFIPXVFZSA-N 495.110 4.364 0 40 JIAB COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1 31158857 CVWJKBJRSZXDIW-WIAMJCSFSA-N 467.562 4.212 0 40 JIAB biogenic,in-vitro CS(=O)(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 32005411 BIPPPWQVTJGNDQ-KPKJPENVSA-N 450.564 4.249 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)Sc3nc(C4CC4)nc4c3c(=O)[nH]c(=O)n4C3CC3)n2)cc1F 32901680 JIUMGOOQWLJWBI-LLVKDONJSA-N 480.525 4.043 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)c1 35429574 NAFASUMHABCXFZ-UHFFFAOYSA-N 451.504 4.158 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCc2ccc(F)cc2F)cc1 48991187 AVVQQJCODHOQNG-UHFFFAOYSA-N 466.531 4.180 0 40 JIAB O=C(CS(=O)(=O)Cc1cc(Cl)cc2c1OCOC2)N(c1ccccc1)C1CCCCC1 58342307 LHGVSQCBTHTAPZ-UHFFFAOYSA-N 463.983 4.487 0 40 JIAB COc1cc(OC)c(C2=CCN(Cc3nc4ccccc4c(=O)n3Cc3ccco3)CC2)c(OC)c1 62447771 JZUKJKBZEDLFMJ-UHFFFAOYSA-N 487.556 4.353 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(Cl)c3)Oc3cc(C)ccc32)cc1 64986367 LHJGINCVZYLVDJ-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1CCO 67300448 DGSKETVWHQMETJ-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nccs2)n1C 72191725 RXAYRUBNLSFKAG-OAHLLOKOSA-N 479.031 4.173 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)CCC(=O)NCC(=O)c1ccccc1)CC2 72280534 JNJQPQLJLXICEF-HHHXNRCGSA-N 492.597 4.019 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc3c(c2)OCCO3)cc1 85878251 LBLVPNZBQHJRGF-KRWDZBQOSA-N 472.449 4.386 0 40 JIAB biogenic O=C1[C@@H]2[C@@H]3c4ccccc4[C@@H]([C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1)[n+]1ccccc13 100135419 MRGLZHLNBDYVNT-HPQIJTKRSA-N 459.525 4.407 0 40 JIAB in-vitro COc1ccc(-n2nc3c4cc(C(=O)NCc5ccccc5Cl)ccc4[nH]cc-3c2=O)cc1 101281809 ZQCGRZRUQGNYAF-UHFFFAOYSA-N 458.905 4.411 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1C 197814993 BKWFFDHSRCYUIV-HSZRJFAPSA-N 485.584 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccc(Oc2ccccc2)cc1 223003152 BCIRJDCPMRUFRZ-UHFFFAOYSA-N 496.585 4.080 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421509 ZVTAOZGFLLRKEM-VWLOTQADSA-N 450.966 4.415 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1C 223635530 UZOCYOWTWRQTDY-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2)c(C)n1CCCN1CCOCC1 224161031 AAEGLDNFYOOZTE-IZZNHLLZSA-N 475.662 4.399 0 40 JIAB CCc1ccc(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224693176 QKUAURZHMMKSGO-UHFFFAOYSA-N 471.667 4.098 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)ccc1OC 225286120 WQQBSXUKSCOKDF-FGZHOGPDSA-N 468.604 4.222 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1 225599742 XHQVPTSFRVEOFX-UHFFFAOYSA-N 483.040 4.364 0 40 JIAB O=C(CCc1nc(-c2ccc(Br)cc2)no1)N1CCN(C/C=C/c2ccccc2)CC1 225821196 SXHROMZUULLHIV-QPJJXVBHSA-N 481.394 4.289 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1 225850064 RNRASJSKGZFUIR-GOSISDBHSA-N 478.570 4.184 0 40 JIAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1ccc(F)cc1 226338409 IMLMQYZIXHFTKM-QPJJXVBHSA-N 467.238 4.154 0 40 JIAB C[C@H]1[C@H](C)CCC[C@H]1N(Cc1ccc2c(c1)OCO2)C(=O)Cn1cnc2sccc2c1=O 245225278 REUVSNANJKEVNI-JTDSTZFVSA-N 453.564 4.040 0 40 JIAB CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)N1Cc2ccccc2C1=O 257198499 AQAZCFGOAGWBNN-XWKNKFAXSA-N 461.650 4.479 0 40 JIAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)c1 257201318 AHDNEFFYRSMMSN-LJQANCHMSA-N 452.518 4.449 0 40 JIAB Cn1cc(-c2ccc(C(=O)N3CCC[C@@H](c4nccnc4Oc4ccccc4F)C3)cn2)cn1 257302675 SDUZAOHUTLKZIF-GOSISDBHSA-N 458.497 4.223 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](c1ccccc1)c1ccc(C)cc1 260800821 YLWGWPPVBLLIFB-JWQCQUIFSA-N 466.603 4.454 0 40 JIAB COc1ccc(OC)c(N([C@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260949436 XERUXRMCQNPYNR-QZTJIDSGSA-N 492.638 4.176 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 408614207 ZSXMGPCZEAJVQC-HNNXBMFYSA-N 466.987 4.366 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@H]2C1 408658688 VETJDDDVPNNRLD-PMACEKPBSA-N 454.885 4.061 0 40 JIAB O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 408664204 OAIAQIAPXRVDTB-JZXRNWFMSA-N 489.307 4.136 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 409118170 ZCSSUWCWULVQFF-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 409205363 BRKIWEOVACLHFY-UHFFFAOYSA-N 480.211 4.083 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 409355677 DONFUHGRRRIIMG-CYBMUJFWSA-N 463.485 4.056 0 40 JIAB CC(C)n1nccc1[C@H]1CN(C(=O)C2(F)CCC2)C[C@]12CCCN(Cc1ccccc1)C2=O 585106468 QAMCKSVCXVMFKY-PXDATVDWSA-N 452.574 4.091 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1cccn1 585271131 JTDNOBIRNJIWEI-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CCCN(C(=O)COc3ccc(F)cc3)C2)C1=O 643561555 RRAQUDCUAKPXJE-HHHXNRCGSA-N 468.569 4.077 0 40 JIAB CC(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574395 UWFLVPRXCDBCMT-UHFFFAOYSA-N 478.637 4.379 0 40 JIAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(CC(C)(C)C)CC2=O 958317805 OXAOIZUKCXYESK-GOTSBHOMSA-N 469.670 4.207 0 40 JIAB Cc1cc(F)cc(CN2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549168391 WDSDDTFIQSLRRV-XMMPIXPASA-N 451.586 4.205 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(C)c1Cl 2037911986 AMFQBHVJWWHWBZ-OAQYLSRUSA-N 459.942 4.220 0 40 JIAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1cccc(C)c1 682022 QFODPEKBXVMMHH-BUVRLJJBSA-N 485.565 4.182 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccccc2OC)c1C 812926 QUQQMUUASQQDMW-UHFFFAOYSA-N 482.514 4.475 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O 885161 HLXUDLDSNCCKBO-UHFFFAOYSA-N 477.542 4.316 0 40 JIAB CCc1cc([C@@H](c2ccc(OC)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 1298689 WMRMUIGQSVPEFN-RUZDIDTESA-N 479.646 4.271 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccc(C)o1 1339188 MSRRYNUKYVZIBK-SANMLTNESA-N 499.527 4.025 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1)c1ccccn1 1354604 ATUDAGLPUFBYGQ-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1)c1ccco1 1411744 NNAWSUULNAUTPU-UHFFFAOYSA-N 491.310 4.263 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3C)cc2)n1 2080201 IKJUMCVGPRHMRR-UHFFFAOYSA-N 474.970 4.345 0 40 JIAB COc1ccc(S(=O)(=O)c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1 2448689 IVHRIUVLFUKGQD-UHFFFAOYSA-N 458.543 4.251 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 2640436 IWINAASKKHBWHT-UHFFFAOYSA-N 497.451 4.240 0 40 JIAB Cc1ccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)cc1 2964450 CSQYEUQNTADBNX-QHCPKHFHSA-N 468.582 4.246 0 40 JIAB Cc1cc(C)n2c(SCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)nnc2n1 3279380 IRIYELQQXXWXFT-UHFFFAOYSA-N 451.939 4.356 0 40 JIAB COCCn1c(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)nc2sc3c(c2c1=O)CCCC3 3369061 ZMFQDPWSOCKZOA-UHFFFAOYSA-N 473.620 4.106 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCc2ccc(Br)cc2)c1 3379898 VHQWCYZHZKEMMQ-UHFFFAOYSA-N 491.201 4.255 0 40 JIAB COc1cc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)ccc1O 5835076 XJRRJHAOBVNNRQ-UHFFFAOYSA-N 458.422 4.205 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 8584082 FRHOJUQTGUZAIY-QPPBQGQZSA-N 476.625 4.138 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(NC(=O)c2cccs2)cc1 8707996 CNHCZVKTSKNWOS-UHFFFAOYSA-N 455.561 4.037 0 40 JIAB COc1ccccc1COc1ccc2c(C)c(CC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)c(=O)oc2c1 8918340 INJWYKXINWTLFR-LGGPFLRQSA-N 491.584 4.385 0 40 JIAB biogenic Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)c(C)c1 9116497 ORDNOUCFTDBIHP-UHFFFAOYSA-N 453.498 4.213 0 40 JIAB Cc1cc(NC(=O)CSc2nnc([C@H](C)N3CCCCC3)n2-c2ccc(Cl)cc2)no1 9125881 IBVKHDHWLJBFIC-HNNXBMFYSA-N 460.991 4.495 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)Nc1cccc(-c2csc(C)n2)c1 9245441 XYYLDIYJKGUXNY-UHFFFAOYSA-N 458.971 4.290 0 40 JIAB O=C(COc1ccccc1)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 9409574 MSXREHITPCIXSU-IBGZPJMESA-N 459.951 4.195 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)NCc3ccc(-c4ccc(Br)cc4)o3)ccc21 9499702 GJHSTIBTFSGVCR-UHFFFAOYSA-N 489.391 4.487 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9546051 WOBMFOVHZJWCNY-ICSRJNTNSA-N 471.648 4.240 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@H]2CCCO2)c1)c1cc2ccccc2o1 9596720 PQXGJRZBQQLINF-WMLDXEAASA-N 462.955 4.035 0 40 JIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9712539 MJKFMTXDEUQFLI-HXUWFJFHSA-N 462.575 4.372 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2-n2cccc2)c1 9738595 WNDPDIGVSIGYMM-UHFFFAOYSA-N 471.489 4.399 0 40 JIAB Cc1cccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1 9866260 XUWPRNJVYHWVMG-UHFFFAOYSA-N 458.562 4.013 0 40 JIAB CCN(CC)CCCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)nc2ccccc2c1=O 9957161 MRCOABUNKAJNHB-UHFFFAOYSA-N 495.674 4.207 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 10127333 MUIGLMYOIIZIIF-GOSISDBHSA-N 487.419 4.345 0 40 JIAB O=C(NCC1(c2ccccc2)CCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 10221616 KWCYZTUVXBMLOQ-UHFFFAOYSA-N 497.480 4.149 0 40 JIAB COc1cc2ncn(CCCC(=O)Nc3cc(Cl)ccc3N3CCCCC3)c(=O)c2cc1OC 10237615 PDVMVSYNNQQVPO-UHFFFAOYSA-N 484.984 4.476 0 40 JIAB O=C(NCCCN1CCCCC1)c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1 10278567 VDZLOEJEMYPYCA-AREMUKBSSA-N 451.636 4.109 0 40 JIAB CC(C)n1ncc2c(C(=O)OCc3nc(N)c4ccccc4n3)cc(-c3ccc4c(c3)OCCO4)nc21 11034072 DHZGBMHEPXTCOK-UHFFFAOYSA-N 496.527 4.333 0 40 JIAB O=C(N[C@@H](c1ccccc1)C1CC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 11212854 XUJDVVQRKNKVKM-NRFANRHFSA-N 466.525 4.374 0 40 JIAB O=C(COc1ccccc1C(=O)OCC(=O)Nc1cccc2ncccc12)Nc1ccccc1F 11367181 BXFMOKBOUBYUCC-UHFFFAOYSA-N 473.460 4.187 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc32)c1-c1ccc(OC)cc1 12390473 ITUPKJJHPUKELT-UHFFFAOYSA-N 453.502 4.230 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1ccc(Cl)cc1)C(=O)C(C)(C)O2 12875984 XZKZSDCPBRYJPD-UHFFFAOYSA-N 457.958 4.401 0 40 JIAB COc1c(Cl)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl 12995210 JCPDLFHEJRZMNI-UHFFFAOYSA-N 457.379 4.107 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)N(C)Cc2ccccc2)cc1Cl 13005520 OUBWUGZCARCNNF-UHFFFAOYSA-N 466.921 4.416 0 40 JIAB COc1ccc(C(=O)OCCOc2c(C)cccc2C)cc1S(=O)(=O)N1CCCCCC1 13062920 AEDJKTWCHQOORB-UHFFFAOYSA-N 461.580 4.113 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC(c4nc5ccccc5s4)CC3)C2)cc1 13125926 YBMMXXYANQJKMX-IBGZPJMESA-N 499.658 4.112 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 13497757 PPDYTVUQNJYQRB-RUZDIDTESA-N 477.586 4.243 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1O 13645598 PCCSKQZZQYBJDJ-LJJBLSSYSA-N 472.591 4.094 0 40 JIAB CC[C@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716551 ZRFBUDGVICOTHY-JOCHJYFZSA-N 478.058 4.159 0 40 JIAB O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(C1CCCCC1)N2 13749172 BIAYZOGSTUVSIX-UHFFFAOYSA-N 474.405 4.309 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2c(-c3nnco3)cc3ccccc32)sc2c1CCCC2 13961929 WGYZPKLKNHHVJB-UHFFFAOYSA-N 450.520 4.447 0 40 JIAB C[C@H]1Sc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2NC1=O 15961636 ROMFHYKIISNUMK-GFCCVEGCSA-N 451.470 4.227 0 40 JIAB COc1cc(Br)c(CC(=O)O[C@H](C)C(=O)c2ccc(NC(=O)C(C)C)cc2)cc1OC 17894866 DACQXJCDEZQPSM-CQSZACIVSA-N 492.366 4.418 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19568083 QWLRUHDXDBWVCB-SANMLTNESA-N 489.668 4.286 0 40 JIAB CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc4c(c3)N(C)C(=O)CO4)cs2)cc1OC 19820088 RAPJRPXNMOSZFN-UXBLZVDNSA-N 465.531 4.225 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19820756 NBAWXRSYNQNWFZ-RPBOFIJWSA-N 499.567 4.412 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21 19932341 XIDWJTZNEWFCSK-HSZRJFAPSA-N 470.978 4.096 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cc(C)cc2C)cc1OC 20005670 TYOIPLZAWHHEBD-JOCHJYFZSA-N 482.602 4.157 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1OC 20021587 ZVUZAEBCDMGNIE-LJQANCHMSA-N 498.601 4.378 0 40 JIAB CCOC(=O)c1sc(Nc2ncc(C(=O)Nc3cc(Cl)ccc3OC)c(C)n2)nc1C 20799692 MWEITTSJJXIRCO-UHFFFAOYSA-N 461.931 4.385 0 40 JIAB CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(O)n1)C(=O)Nc1cccc(OC)c1 21882648 XAZNWHUOMJIQIM-LJQANCHMSA-N 467.551 4.029 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1 22271355 MQSRQMDNWYNQLI-XMMPIXPASA-N 452.576 4.230 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2ccc(Br)cc2)cc1 22276363 NVJQCIXKHLYIJG-UHFFFAOYSA-N 465.413 4.402 0 40 JIAB Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23239149 OFPNVZWKIOHCBI-UHFFFAOYSA-N 494.949 4.242 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610833 XMNOIXUSDGTFCQ-QGZVFWFLSA-N 492.041 4.049 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]1CCCC[C@H]1c1nc2ccccc2s1 32722004 XSDOMTHXHFRBCK-WOJBJXKFSA-N 485.631 4.230 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCC[C@@H]1c1nnc2ccccn12 32809052 GRGCFKGPFGSTEW-HXUWFJFHSA-N 481.965 4.161 0 40 JIAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NCCN[C@@H]3CCS(=O)(=O)C3)c2c1C 32809990 MELMAALIJNIDCH-MRXNPFEDSA-N 497.111 4.442 0 40 JIAB CCN(CC)[C@H](NC(=O)N[C@@H](N(CC)CC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 33679969 KMHTZNABWRORCN-UWVGGRQHSA-N 465.080 4.362 0 40 JIAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)N(C)Cc1nc2ccccc2c(=O)[nH]1 36447678 FCZHZBFSGXBYTO-AOMKIAJQSA-N 489.963 4.368 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1 44874774 IZPCITSMKNJJQL-UHFFFAOYSA-N 499.677 4.032 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(Cl)c(F)c3)no2)c(=O)n1-c1cccc(F)c1 48987059 OXUSENOBROXJFP-UHFFFAOYSA-N 472.860 4.244 0 40 JIAB O=C(NCc1cccs1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421177 KSXZBKHCDAUYLP-MRXNPFEDSA-N 450.589 4.246 0 40 JIAB Cc1ccccc1NC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4)no3)c(C)c2c1=O 49421732 QERXZPGEORQGRA-UHFFFAOYSA-N 457.515 4.431 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5ccc(C(C)C)cc5)nc34)n2)cc1 57503533 BKJRPBBVMWKLAU-UHFFFAOYSA-N 468.517 4.284 0 40 JIAB Cc1ccc(N(CCC(=O)N(Cc2cccnc2)C2CC2)S(=O)(=O)c2ccc(C)cc2)cc1 57824907 OWVCEIMOYAPDKF-UHFFFAOYSA-N 463.603 4.475 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1cnn(Cc2ccncc2)c1 58178508 WGPBLUKKACTZDT-UHFFFAOYSA-N 450.502 4.440 0 40 JIAB CCCCCc1nnc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Br)cc2)s1 58245665 CKDSRNXPLXZAEE-UHFFFAOYSA-N 460.419 4.224 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3)C2)o1 62165737 AGXIRGYMZKGSSZ-CQSZACIVSA-N 463.881 4.459 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc3n(Cc4cccs4)c(=O)c4sccc4n23)cc1 64590539 MNGRVJHSMIEIIY-UHFFFAOYSA-N 497.627 4.345 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985860 CDLIHEIQRRYVKG-DEOSSOPVSA-N 450.560 4.461 0 40 JIAB CCN(C(=O)Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)c1ccccc1 67289214 DTMRVLHOJFHTNZ-UHFFFAOYSA-N 479.334 4.381 0 40 JIAB C[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 100150994 FVFJFGYYZOBLJG-JJROJLJVSA-N 487.559 4.379 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1Cc1ccccc1 102766403 LMSKLLAADBTPBF-BHIFYINESA-N 463.331 4.496 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)Nc4ccc(Cl)cc4)N4N=Cc5ccccc5[C@H]4[C@@H]3C2=O)c(C)c1 104174850 GRWNEPCWOQKFMU-NGSHPTGOSA-N 498.970 4.474 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 223029918 KEYDTYIYDGCHJO-SFHVURJKSA-N 461.400 4.470 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1I 223485645 MRCRXSNXXKURSB-MOPGFXCFSA-N 489.386 4.199 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1C 223934689 BNFYWPMSQWJILX-IBGZPJMESA-N 499.460 4.347 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224843574 CPCHSIFKOBZPGD-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB CCOc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)cc2)cc1OCC 224866648 XJFVNBTXCKJSDI-JWGURIENSA-N 464.518 4.173 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 224923672 HYHGBOWOFPSICX-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1 225123880 IJRHATRFFNAEIG-NRPPHEFGSA-N 466.559 4.030 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NS(C)(=O)=O 225471172 IKZNMXIBSPIJQS-VQTJNVASSA-N 474.633 4.009 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@@H](Cc4ccc5cnccc5c4)C3)CCOCC2)cc1 257230681 GDKSFNQWMLOILR-QFIPXVFZSA-N 460.574 4.009 0 40 JIAB Cc1ccc(Oc2cc(C)nc([C@@H]3CCCCN3Cc3ccnc(N4CCOCC4)n3)n2)cc1 257280168 OJTKPODZCFGVKO-QHCPKHFHSA-N 460.582 4.240 0 40 JIAB CC(=O)N1CCN(C(=O)c2ccccc2Cn2ccnc2C)[C@H](c2ccc(OC(C)C)cc2)C1 257333786 YDAWBRMFDHRXTP-SANMLTNESA-N 460.578 4.073 0 40 JIAB CSc1ccc(S(=O)(=O)NCCCN2c3ccccc3C[C@H]2C)cc1NC(=O)C(C)C 260813025 OORTXPZCMKYFRO-QGZVFWFLSA-N 461.653 4.123 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)c(C)c2)cc2cc(Cl)ccc21 408581344 SKNJDIJVKHFOEM-UHFFFAOYSA-N 491.773 4.214 0 40 JIAB Cc1cccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc5ccccc5c4)C3)CC2)c1C 408591699 JYVICUVCSNCUEW-RUZDIDTESA-N 491.657 4.206 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1Cl 408592310 LAUWHENPIVVGHS-UHFFFAOYSA-N 487.405 4.440 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(Cc3ccc(F)cc3)S(C)(=O)=O)ccc21 408625145 VQAALXSUGJXNHN-UHFFFAOYSA-N 453.539 4.354 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408650432 BDSQVHUCURXXOJ-SFHVURJKSA-N 454.482 4.063 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)cc3)C(=O)[C@@H]12 408657692 HLXFBBCZVQQRME-SYMSJMEQSA-N 478.932 4.146 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 408661991 PBSUZGJBOMEOOA-OAQYLSRUSA-N 480.561 4.185 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408674474 ZPYCVZXIHKJMJH-RWJCITIMSA-N 488.584 4.496 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)COC(=O)CCCC(=O)Nc3nnc(C)s3)cc2)cc1 408683193 HPFVGLDSTNUAOL-UHFFFAOYSA-N 468.535 4.238 0 40 JIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C[C@H]1Sc2ccccc2NC1=O 408971684 PEKUSVAOGSBFAD-HXUWFJFHSA-N 469.950 4.399 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c(C)c1 408973630 ZTRHYNYEVIIBDI-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 408998867 PBAAUEPZTBMDCS-HUVFLSCGSA-N 466.578 4.500 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OC(C)C)c(Br)c3)C2=O)cc1 409019054 ORYJKEHZMUNUCN-WOJGMQOQSA-N 472.339 4.076 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(OC)c(Br)c1 409052296 CNNUENVMNXNLTD-YBEGLDIGSA-N 495.782 4.259 0 40 JIAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409151030 FTRNPLWSAVKVHS-UHFFFAOYSA-N 481.622 4.020 0 40 JIAB Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc(-c2ccc(C=O)o2)cc1 409180493 YNIPMOBSKKICMQ-UHFFFAOYSA-N 489.265 4.468 0 40 JIAB COCCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccccn3)c(OC)c2)C1=O 409208209 AIIGFEGVJDUILN-GZTJUZNOSA-N 479.352 4.114 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccccc1 409233474 KQXMDMWLHOVOBR-PXLXIMEGSA-N 471.513 4.114 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccc(Oc3ccccc3)cc2)cc1 409409576 IEXAZWZFCMTVAE-XMMPIXPASA-N 480.586 4.278 0 40 JIAB CCCCNC(=O)[C@H]1CC[C@H](C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1 507320359 SOYKZXPMUAHGGL-STQMWFEESA-N 485.366 4.173 0 40 JIAB COC(=O)c1ccc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc1 524732125 YREPPFIGWCRWDM-HSZRJFAPSA-N 457.530 4.284 0 40 JIAB biogenic CCN1CCCCCN(C(=O)c2cn(C)cn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583348 QOFZUEPFPASEHO-QHCPKHFHSA-N 474.605 4.199 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)N2CCN(C(=O)Cn3ccc4ccc(Cl)cc43)CC2)c(C)c1 1126333795 LKSXCLKNJFZKIB-LJQANCHMSA-N 453.970 4.050 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccc(O)nn3)CC2)C(=O)N1 2037949604 AHTIRWALBKCLNS-QFIPXVFZSA-N 494.636 4.131 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2Br)sc2c1CCCC2 954953 YIMQUACVKIKUQO-UHFFFAOYSA-N 466.353 4.362 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2C)cc1 976423 DNOJEXJSVZJGRG-UHFFFAOYSA-N 477.384 4.204 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 1374309 PGQDSZCDQGGDGO-QHCPKHFHSA-N 458.522 4.211 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)N1CCc2ccccc2C1 1462376 MJRQRYSGGOMUQJ-UHFFFAOYSA-N 491.451 4.357 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O 2333818 SHJNCTVUEVOQBN-HXUWFJFHSA-N 463.515 4.307 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc(F)ccc32)cc1 2689820 DFDGJLDUNHQWBG-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(c2=O)SCC3)cc1 2719900 LWEKBVMRWWCCAD-UHFFFAOYSA-N 457.552 4.149 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)c1C 3263049 NONGQQIEZLGZJC-UHFFFAOYSA-N 463.581 4.191 0 40 JIAB CCN(C(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)c1cccc2ccccc12 3274906 YVZQDBDDRDRYHU-UHFFFAOYSA-N 499.544 4.427 0 40 JIAB O=C(OCc1csc(Nc2ccccc2)n1)C1CCN(S(=O)(=O)c2cccs2)CC1 3336297 TWRIEXLZRUZNHU-UHFFFAOYSA-N 463.606 4.092 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 3343862 DVIQWYSKIBVWPB-UHFFFAOYSA-N 478.998 4.263 0 40 JIAB aggregator Cc1cc(C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c(C)n1C[C@H]1COc2ccccc2O1 3364105 YXTOEJLCWGXLHA-QFIPXVFZSA-N 488.540 4.111 0 40 JIAB O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3660408 MIHBGRVLYYFOCD-UHFFFAOYSA-N 478.505 4.270 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(C)cc2[nH]c1=O 6193206 DXDMUAVQVZYAHY-UHFFFAOYSA-N 494.661 4.174 0 40 JIAB CCc1nnc(NC(=O)[C@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)cc2)s1 8900236 KSDXELWKAOYABA-UGKGYDQZSA-N 466.563 4.241 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 8923286 SGTUSCRTRRMAMY-JOCHJYFZSA-N 471.509 4.247 0 40 JIAB O=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccco1 9138450 DLJQINUTHHFHMT-UHFFFAOYSA-N 469.466 4.226 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccs1 9216868 MQOOGSZPJADBQG-HXUWFJFHSA-N 492.626 4.174 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2OC)cc1 9238048 IBHQVRCXSTVEGE-YADHBBJMSA-N 473.558 4.360 0 40 JIAB Nc1nc(COC(=O)c2cc(Br)c(Br)s2)nc(Nc2ccccc2)n1 9245199 DJCKEKWWWQYPLN-UHFFFAOYSA-N 485.161 4.141 0 40 JIAB CCn1cc2nc(SCC(=O)NCCC3=CCCCC3)n(Cc3ccc(C)cc3)c(=O)c2n1 9299769 OBMIQRMGHLUESC-UHFFFAOYSA-N 465.623 4.068 0 40 JIAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)c3ccc4c(c3)OCO4)scc12 9381577 HSBDEVAKBJRPJT-UHFFFAOYSA-N 497.916 4.258 0 40 JIAB CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCc4ccccc43)s2)cc1 9391058 RXLBXUCZRSXHKD-UHFFFAOYSA-N 454.577 4.259 0 40 JIAB CCCCNc1nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)nc2ccccc12 9474906 WBICCBPJTQDEGX-UHFFFAOYSA-N 465.623 4.291 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9536603 FFHDOLCIILEKKF-DHLKQENFSA-N 479.989 4.391 0 40 JIAB Cc1cc(C)cc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1 9569043 CPAIUQZCBYGGCR-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9633640 ZOUWEYZZEUHJEU-UHFFFAOYSA-N 481.361 4.083 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1C 9950150 NOXKLVZTCMNCGZ-GFCCVEGCSA-N 481.475 4.195 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc(OCC)c1OCC 10213419 XANYMMHTXOQGLA-UHFFFAOYSA-N 462.568 4.065 0 40 JIAB Cc1cccn2cc(COc3ccc(C(=O)N(C)Cc4ccccc4N4CCOCC4)cc3)nc12 10356095 OVULURXRIFRLTD-UHFFFAOYSA-N 470.573 4.331 0 40 JIAB O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)C1(c2ccc(Cl)cc2)CCCC1 12071767 XXCBKYYJTOKBAY-UHFFFAOYSA-N 493.970 4.062 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(Cl)cccc2s1 12140870 OMYPVZLALMAYKG-UHFFFAOYSA-N 495.070 4.189 0 40 JIAB COC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F 12402673 APLMTXGILAUFRG-JOCHJYFZSA-N 458.521 4.386 0 40 JIAB COCCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)NC3CCCC3)ccc2c1=O 12415124 LFJMJFZMKORFDS-UHFFFAOYSA-N 451.592 4.316 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccc4c(c3)OCO4)ccc2C)c1 12526066 YLTULYMYIKFGCG-DHZHZOJOSA-N 450.516 4.485 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)cc1 12713406 KLEINDVPOBOVCQ-HHHXNRCGSA-N 485.588 4.377 0 40 JIAB NC(=O)[C@H]1CC(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)=NN1c1ccc(F)cc1 12739349 BIDVEASTSCXPNF-CYBMUJFWSA-N 484.365 4.376 0 40 JIAB CC(C)(C)n1nnnc1SCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 12748661 JZANZEALRIFXDY-INIZCTEOSA-N 450.524 4.237 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13031384 OHGQRSLQAYQSTM-XMMPIXPASA-N 463.513 4.100 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)N2CCCC[C@H]2C(=O)O)nc2sc3c(c2c1=O)CCCCC3 13254546 KVRAFTMUFGNIMN-ZBFHGGJFSA-N 477.652 4.256 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506406 HEAAATNQPLNMJW-HSZRJFAPSA-N 483.565 4.433 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2C)cc1C 13675245 DXFXRGWTYHIFMP-UHFFFAOYSA-N 457.640 4.264 0 40 JIAB O=C(c1ccc(-n2cccn2)cc1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14084515 DVTZZVQASYTLLK-UHFFFAOYSA-N 478.618 4.067 0 40 JIAB Cc1sc2ncn(CC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)c(=O)c2c1-c1ccccc1 14232923 KMHZEDKDKPBGRL-LJQANCHMSA-N 495.626 4.094 0 40 JIAB COCCn1c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)nnc1-c1ccncc1 14242897 STBYLENLHYKMOW-GOSISDBHSA-N 494.646 4.095 0 40 JIAB O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc2c(c1)OCCO2 14269397 QEXAZTYRCSGAMR-UHFFFAOYSA-N 467.934 4.490 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccccc1Cl 14276597 LCCFMRMVZPBSJS-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB COc1ccc(C(=O)C2CCN(Cc3nc4ccccc4c(=O)n3Cc3ccco3)CC2)cc1 14327569 JTTVLTNADTUPCB-UHFFFAOYSA-N 457.530 4.141 0 40 JIAB Cc1sc2nc([C@H](C)N3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)[nH]c(=O)c2c1C 14328676 DFIXCCHWOVMOTF-AWEZNQCLSA-N 453.564 4.029 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1 15225560 CDSJHLFVEAPIJE-UHFFFAOYSA-N 470.554 4.242 0 40 JIAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccccc21 15829296 DTYZSPSBAONGMB-NRFANRHFSA-N 475.545 4.141 0 40 JIAB CCCCNC(=O)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 15970471 PEMBDPCYQVOASM-AGJVCJGDSA-N 486.616 4.085 0 40 JIAB biogenic Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001223 UGKUDNJFAPISPO-UAKAABGRSA-N 470.356 4.041 0 40 JIAB Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2c(-c3ccccc3)csc2c1=O 16844908 VIVWPEYEKCYRMG-UHFFFAOYSA-N 494.617 4.242 0 40 JIAB O=C(CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)Nc1nnc(C2CCCCC2)s1 17208236 OAKMOOIXSCKLDY-UHFFFAOYSA-N 476.046 4.302 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(-c2ccncc2)nc2ccccc12 17968141 HTMRXYAUTQYKLC-UHFFFAOYSA-N 450.420 4.425 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17968158 JBORHJLCHNCQBK-ZRBLBEILSA-N 464.905 4.495 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 17987001 NOZWOADKZUXHNV-PMACEKPBSA-N 482.330 4.335 0 40 JIAB CCCCOc1ccc(C(=O)N2CCN(Cc3nc(=O)c4c5c(sc4[nH]3)CCCC5)CC2)cc1 18005672 XOMLOTLUTBVGJZ-UHFFFAOYSA-N 480.634 4.000 0 40 JIAB COc1ccc(-c2cc3ccccc3n2C[C@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 19879259 DWZNXBNNLICOJR-AREMUKBSSA-N 455.602 4.496 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007931 POMWDGCVOFFPFV-HXUWFJFHSA-N 466.456 4.373 0 40 JIAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 20024319 KCLXRDQHYDQTBC-UHFFFAOYSA-N 468.575 4.062 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20482568 OUZHAWMMBHUVBW-SFHVURJKSA-N 456.539 4.297 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)c(Cl)c1 20495315 XSZHQGKULPUDPX-UHFFFAOYSA-N 462.930 4.360 0 40 JIAB CCOc1ccccc1NC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(CC)nn2c1C 20797653 GTDLHCYLAXULJS-UHFFFAOYSA-N 461.522 4.330 0 40 JIAB CCc1nn2c(=O)cc(COc3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)nc2s1 20859246 BCRADFPVBJQQQP-UHFFFAOYSA-N 464.591 4.447 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)cc1OC 22274549 HFDVEUWSSPRIBM-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22278456 WUFNMRYBRVWYHR-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430137 ASZMJOGWSKLAOG-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 22431490 RWPZJLVGBCJXMU-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 23119133 BRYJWNRWPZJKFI-HXUWFJFHSA-N 483.929 4.458 0 40 JIAB O=C(CSc1ncnc2c1oc1ccccc12)OCc1cc(=O)n2c(n1)sc1ccccc12 24750856 JJOMQDSYQARKLD-UHFFFAOYSA-N 474.523 4.434 0 40 JIAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC[C@H]1COc2ccccc2O1 24858223 ABZWOYPWXJYLNW-GHTZIAJQSA-N 450.922 4.157 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@@H](C)[C@H]1C)c1nc(N)nc(N(C)C)n1 24906269 KUKUQDQQTAOEHC-ZXFNITATSA-N 453.616 4.080 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(C)cc2)cc1 26964806 UVBASXJMTJLEPP-HSZRJFAPSA-N 471.513 4.168 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)CC2=O)cc1OC 28194854 FXJJYHMZCFTZOW-SFHVURJKSA-N 463.461 4.032 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 31466773 BBEAUTNNVTVYFA-HXUWFJFHSA-N 455.986 4.378 0 40 JIAB O=C(COC(=O)c1ccccc1F)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 32124648 BJYUAVQQHWARTM-UHFFFAOYSA-N 466.534 4.492 0 40 JIAB O=c1[nH]c(CN2CCN(c3ccc(O)cc3)CC2)nc2cc(-c3ccc(Cl)cc3)sc12 32538144 XMINYKWPXGPCHO-UHFFFAOYSA-N 452.967 4.333 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21 32615501 RCZUODAYQSIACE-UHFFFAOYSA-N 463.563 4.223 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)n2)cc1 32719076 CJCQJHWPHZCRRT-LJQANCHMSA-N 466.563 4.097 0 40 JIAB O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N1CCC[C@@H]1c1nnc2ccccn12 32836910 KYONKHSEPXXKGP-GOSISDBHSA-N 453.955 4.324 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N(Cc3ccccc3)C(C)C)C2=O)cc1OC 33341114 GAEJWUNLEGXLHJ-FYJGNVAPSA-N 454.548 4.177 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)cc1 33767559 ZMSWBMJAHAKWKY-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB COc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1 35168674 XQAGEFTUGFAJLK-SFHVURJKSA-N 490.840 4.490 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1 35673265 CBEKPSBLANCKEO-UHFFFAOYSA-N 455.557 4.104 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1)c1ccc(OC)cc1 38756670 JVMYZFRQSGWFCA-JOCHJYFZSA-N 460.596 4.150 0 40 JIAB CC(=O)N(c1nc(COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)cs1)c1ccc(C)cc1C 39476487 WXXDCYHVCUNENL-UHFFFAOYSA-N 477.542 4.455 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473157 RMBNUSVZHXEQAK-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB O=C(c1ccc(F)c(F)c1)N1CCN(Cc2cc(Br)ccc2OC(F)F)CC1 58048867 REJXCNIGYVJRSC-UHFFFAOYSA-N 461.253 4.287 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)cc1 89637046 ZFFDCKLKJQSNQD-UHFFFAOYSA-N 479.602 4.041 0 40 JIAB Cc1cc(C(=O)COC(=O)/C(=C\c2ccco2)n2nnnc2-c2ccccc2)c(C)n1C1CC1 97654848 OZOINCQXXCMCEX-HYARGMPZSA-N 457.490 4.111 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@@H]3C2=O)cc1 101245019 UFYYXMOISBUMNI-FXSPECFOSA-N 488.540 4.326 0 40 JIAB CN(c1ccc(OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1)S(=O)(=O)c1cccs1 102153030 XWBRMMTZNNMUDW-JPYJTQIMSA-N 462.637 4.379 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@]2(C)[C@@H](C(C)=O)[C@H](C(C(C)=O)C(C)=O)C[C@@H]32)C1 118917612 WWSXFPXFVRGNOL-CKLXOKBZSA-N 472.622 4.365 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3C[C@H]2C)CC1 222581650 CGBSXCLKAUWUPQ-MRXNPFEDSA-N 462.999 4.117 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 222633213 IIEZLAZFXATHOX-XMMPIXPASA-N 495.417 4.386 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NCc2cccc3ccccc23)c(Cl)c1 222841323 LYQPETHBXCPPNK-UHFFFAOYSA-N 460.983 4.267 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCc2ccccc2)cc1 222954662 REYHIEIYROVOJZ-LJQANCHMSA-N 466.965 4.461 0 40 JIAB Cc1c([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223164254 YCPVDPAMMHQUAU-FTJBHMTQSA-N 475.662 4.102 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc2ccccc2c1 223586244 QCFXRPFSSSHUNE-UHFFFAOYSA-N 478.545 4.369 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1cccc2ccccc12)S(C)(=O)=O 223680702 SSBDKULTYKNCOW-UHFFFAOYSA-N 454.592 4.099 0 40 JIAB Cc1ccc(N(CCCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 223749705 DWHVNYQTAZDINO-QFIPXVFZSA-N 499.677 4.017 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 223800890 MVPGGSWGYZJSMZ-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223816379 HULKLYHCRGAXHP-JOCHJYFZSA-N 458.574 4.499 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 223907477 YTMGAEALOYJSBQ-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224368007 DTRNCJDCFXQTGY-UHFFFAOYSA-N 473.477 4.322 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224386744 RXFGKXQBQWKHLG-RUZDIDTESA-N 477.630 4.286 0 40 JIAB COc1ccc(CNC(=O)CCCN(c2ccccc2-c2ccccc2)S(C)(=O)=O)cc1OC 224903079 DNTRFYZBVQPMJJ-UHFFFAOYSA-N 482.602 4.233 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)ccc21 225168206 MSYJPDWHRUGEAZ-UHFFFAOYSA-N 469.588 4.056 0 40 JIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(=O)COC)c2)c1C 225293277 KTKWFTCQWHIBLW-JWQCQUIFSA-N 493.633 4.290 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 225727268 PHXYWUPGXPQMHA-INIZCTEOSA-N 465.363 4.157 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c(C)c1 225745426 YSJWTAKUKFKNFA-UHFFFAOYSA-N 482.583 4.397 0 40 JIAB C[C@@H]1Cc2ccccc2N1CCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225751396 CRXHMBHSCIUGFL-LJQANCHMSA-N 493.654 4.231 0 40 JIAB COc1ccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225939512 DEGVODZWFQFDBG-UHFFFAOYSA-N 466.603 4.208 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)C2CCCCC2)cc1OC 226013002 GLJMSWJVWUYHEC-SFHVURJKSA-N 472.607 4.005 0 40 JIAB Cc1cc(C(=O)N(C)C)nc([C@@]2(C)CCCN(C(=O)c3ccccc3Nc3ccccc3)C2)n1 257241475 HYDKWUUHNLYBQC-MHZLTWQESA-N 457.578 4.424 0 40 JIAB CC(=O)N1CCN(C(=O)c2cccc(Nc3ncccn3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 257245061 INYPVVGXNPLGLM-DEOSSOPVSA-N 459.550 4.053 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccc(OCC(=O)O)cc3)CC2)C[C@@H]1Cc1ccc(F)cc1 257315747 VCPKTDKEGFDPLH-DEOSSOPVSA-N 482.596 4.371 0 40 JIAB Cc1cc(C)cc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)c1 408621198 OPNABWWPOYURQJ-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](CC)C(=O)c3ccccc3)CC2=O)cc1 408636597 AWPONDWYDWOZKF-UNMCSNQZSA-N 451.519 4.201 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408664814 KMBQJDDUNCIAJW-UHFFFAOYSA-N 454.523 4.099 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1Sc1ccccc1)c1ccc2c(c1)OCCO2 408705374 DFBJZRCBNPDTPC-UHFFFAOYSA-N 484.599 4.404 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(C)c(C)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408876510 PMVOTPASEQMMJD-WLJFKGHSSA-N 482.005 4.090 0 40 JIAB CCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 409367144 HAQGJZMJNAUYQE-UHFFFAOYSA-N 494.238 4.473 0 40 JIAB Clc1cc(I)cc(I)c1I 575714541 IHIORBJHQLEMDN-UHFFFAOYSA-N 490.247 4.154 0 40 JIAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCCc2ccncc2)Cc2ccccc21 2037915909 AGFQRXBUWBDOPN-UHFFFAOYSA-N 450.627 4.148 0 40 JIAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](CSCc4ccccc4)C(=O)O)c(C)c3cc12 2099059 BQGLLXMDDWNAIR-FQEVSTJZSA-N 465.527 4.201 0 40 JIAB biogenic CC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O)C(=O)O 2120142 NEWZXGPPIJGMLE-HXUWFJFHSA-N 451.450 4.484 0 40 JIAB biogenic COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)[C@@H](C)N1CCc2ccccc2C1 2309356 GOGSUHRXIFKMSW-CYBMUJFWSA-N 456.340 4.102 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)cc1 2428282 MAJYCTSFORREIB-HXUWFJFHSA-N 475.526 4.379 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(SC)cc1 2681236 LAPMWFOAXVPSLP-CNSVBDKNSA-N 485.030 4.174 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1 3059323 BKBAZMLEDXODIY-UHFFFAOYSA-N 465.556 4.355 0 40 JIAB COc1cc(C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)ccc1OCc1c(C)noc1C 3361826 NYTKMHRMUSVNTE-SFHVURJKSA-N 464.518 4.404 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N(Cc3ccccn3)C2=S)cc1 4762211 GFYCMVDZOFFDMP-JOCHJYFZSA-N 460.559 4.011 0 40 JIAB CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)c3ccc(Cl)cc3)cc21 8594492 PKZYQKCZHISSSQ-UHFFFAOYSA-N 454.958 4.099 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 9056662 ODMZVXQKCBVROE-UHFFFAOYSA-N 491.642 4.487 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(-c3nn4c(CC)nnc4s3)cc2C)cc1 9064784 UKBSVVQSSRSSEQ-UHFFFAOYSA-N 450.593 4.413 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2ccccc2N2CCOCC2)c1 9208512 BSULJYLNXSIBNY-UHFFFAOYSA-N 472.589 4.154 0 40 JIAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1 9273075 PYBALAPTUILWGD-UHFFFAOYSA-N 479.540 4.305 0 40 JIAB Cc1nc(CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)cs1 9283911 UCJPARJSGOSVAF-UHFFFAOYSA-N 486.644 4.002 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C(=O)N[C@H](C)CCc1ccccc1 9318520 IWYLVDIGBZMTRO-MOPGFXCFSA-N 498.576 4.309 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@@H](c3cccs3)C3CC3)c2)S1 9364643 GKEXWLPIHYRXSE-PZJWPPBQSA-N 484.647 4.298 0 40 JIAB COc1ccccc1-n1c(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccs1 9516794 SSTGFTDTSATQSE-OAHLLOKOSA-N 491.598 4.470 0 40 JIAB CN(CC(=O)Nc1ccccc1C(=O)Nc1ccccc1)Cc1cnn(Cc2ccccc2)c1 9535421 AOTGRPICWHOSLR-UHFFFAOYSA-N 453.546 4.254 0 40 JIAB Cc1ccc(NC(=O)c2sc3nc(CSc4nnnn4C(C)(C)C)[nH]c(=O)c3c2C)c(C)c1 9578674 CVXPWTGVDMILBQ-UHFFFAOYSA-N 483.623 4.196 0 40 JIAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)[C@H]1CC(=O)N(Cc2ccco2)C1 9582560 NKFDIPUZKCPZAZ-SSOJOUAXSA-N 451.450 4.118 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccccn2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 9601993 PZCDGKJZRVZQKK-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)C1=O 9690146 BQQLNYSEYAEFRQ-AJTFRIOCSA-N 470.529 4.123 0 40 JIAB CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 9836297 YLBOFGPVBASRCD-UHFFFAOYSA-N 487.313 4.325 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1ccc(F)cc1 9856839 RIPLFMHGXDYDSN-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB COc1ccc(C)cc1-n1nnnc1S[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9884667 JIWLVIPLQRGVLD-AWEZNQCLSA-N 452.565 4.222 0 40 JIAB COC(=O)c1ccc(OC)c(CN2C(=O)N(c3cccc(Cl)c3)S(=O)(=O)c3ccccc32)c1 10272552 UYHGWDJTUYUTMG-UHFFFAOYSA-N 486.933 4.471 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 10441222 RCUTZOLBDFMSCF-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCCO2)C(=O)N(c1nccs1)C1CCCCC1 11207211 LQVOOZHJHIAJSM-CYBMUJFWSA-N 450.944 4.479 0 40 JIAB O=C(NC1CC1)c1cc(SCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)nc2ccccc12 11353111 SKDVRPMURJHHQM-UHFFFAOYSA-N 488.613 4.096 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(SCCS(=O)(=O)c3ccc(Cl)cc3)nnc12 12545435 UGJIIOOGWDJNDB-UHFFFAOYSA-N 491.038 4.310 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)N[C@H](Cc1ccccc1)c1ccccc1 12588569 PHGDKKCGIQCKKC-RUZDIDTESA-N 457.574 4.143 0 40 JIAB CN(C)[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1cccc(F)c1 12766475 XAHUIEHIVPENIP-JOCHJYFZSA-N 475.973 4.313 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1Br)N(C)Cc1ccc2c(c1)OCCO2 12816631 TYJJAPISRCGXTH-LBPRGKRZSA-N 484.188 4.442 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CC[C@H](C(C)(C)C)C4)CC2)nc1 12849696 OXEZJGUGAXGRQL-IBGZPJMESA-N 455.624 4.433 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1 12928157 PCLYERFIOPKXGN-JOCHJYFZSA-N 461.008 4.391 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1 13030941 PQJAAJIYCJRBQU-AREMUKBSSA-N 470.577 4.072 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC(=O)c3ccc(OC)cc3)nc3ccccc32)cc1 13074687 HZDJQFNQLFCPKZ-UHFFFAOYSA-N 461.543 4.482 0 40 JIAB CCCCn1c(N)c(N(CCC(C)C)C(=O)CSc2ccc3ccccc3c2)c(=O)[nH]c1=O 13147810 VPNXLTBOMQRNDC-UHFFFAOYSA-N 468.623 4.244 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13494421 JEUGOPMBLDPOJB-NRFANRHFSA-N 474.565 4.152 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)cc1OC 13503802 JTHUSWNZTUGIKN-RUZDIDTESA-N 480.588 4.246 0 40 JIAB COc1ccc(C(=O)Nc2c(C)cc(C)cc2C)cc1S(=O)(=O)NCCc1ccccc1 13581940 AMWSMOGFWOFNJL-UHFFFAOYSA-N 452.576 4.394 0 40 JIAB COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1OC 13608853 YBPWZCIFDBGMEU-UHFFFAOYSA-N 454.910 4.155 0 40 JIAB Cc1ccc(SCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 14803511 IHFBFVYKUINYBO-UHFFFAOYSA-N 453.029 4.345 0 40 JIAB COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)C)o2)cc(OC)c1OC 15228108 TWYANECNRZJIFC-UHFFFAOYSA-N 457.552 4.292 0 40 JIAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CC2CCCCC2)on1)N1CCN(Cc2ccccc2)CC1 15673669 WVATWFNFEUOMKG-UIOOFZCWSA-N 478.681 4.300 0 40 JIAB biogenic,in-vitro Cc1ccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc2c1C 15881804 DZOUOSBIDKPIJE-UHFFFAOYSA-N 480.615 4.405 0 40 JIAB Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 16680486 GDTLHPRZACKLQJ-UHFFFAOYSA-N 476.602 4.072 0 40 JIAB CCc1ccc(-n2c(SCc3nc4cc(C(=O)OC)ccc4c(=O)[nH]3)nnc2-c2ccncc2)cc1 16685000 CLNUBQZTIRFQJY-UHFFFAOYSA-N 498.568 4.207 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 20023078 CXJDAYOBKBONQL-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccc(Cl)cc21 20043981 QQTIKYKVUZXXDC-NRFANRHFSA-N 458.923 4.298 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 20082832 COGIJESSQTXDPU-VWLOTQADSA-N 485.636 4.106 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20491643 FGIGBSKROXTFFG-UHFFFAOYSA-N 495.483 4.076 0 40 JIAB COc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c1 20494214 YDNZTAQUGCJKDB-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB CCOc1ccc(-c2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)n2N)cc1 22221647 AVFDODDBECFSEO-UHFFFAOYSA-N 469.592 4.491 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 22231526 GTWPKCILIJTJPD-UHFFFAOYSA-N 472.994 4.310 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1Cl 22536412 JCXQLAACWZPPNW-KRWDZBQOSA-N 453.004 4.162 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1C 22536661 ZGEAJQKRLHWQPR-FQEVSTJZSA-N 458.624 4.479 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22919366 FWLHZMCLDVOKTC-OAQYLSRUSA-N 471.045 4.354 0 40 JIAB COc1cc(-c2noc(-c3nn(-c4ccccc4C)c(=O)c4ccccc34)n2)cc(OC)c1OC 23126969 DALHFUBBLASOLM-UHFFFAOYSA-N 470.485 4.437 0 40 JIAB Cc1ccc(NC(=O)[C@H](Nc2ccc(NC(=O)CN3CCOCC3)cc2)c2ccccc2)cc1 23627542 AACYIMVQQOUSBL-AREMUKBSSA-N 458.562 4.058 0 40 JIAB O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 24527934 WOBYWRPGYZTQQZ-VWLOTQADSA-N 470.598 4.101 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cccc5c6c([nH]c45)CCCCC6)CC3)n2)cc1 24756831 OQVIZBPPLKRBMA-UHFFFAOYSA-N 485.588 4.453 0 40 JIAB O=C(Nc1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 26779988 MFIOUYPQUKJZSY-UHFFFAOYSA-N 464.758 4.312 0 40 JIAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OCC 27748445 XFIUGKAHVXFUND-HSZRJFAPSA-N 451.519 4.217 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3c(C)noc3C)ccc21 32768088 JJINMYSJAZNRHK-JOCHJYFZSA-N 466.563 4.211 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1cccs1)N(C)C 32970890 RBJXPZIEQISQNG-IAGOWNOFSA-N 474.479 4.326 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1ccc(-c2ccc(C(C)=O)cc2)o1 32999596 WUYOENCIGROQEL-UHFFFAOYSA-N 475.501 4.065 0 40 JIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296783 GVQVEWDLLQGPFN-UHFFFAOYSA-N 458.440 4.054 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33770463 LJDYLDHCAFAHFX-OAHLLOKOSA-N 488.013 4.111 0 40 JIAB Cn1cc(C(=O)N2CCCCCC2)c(O)c1-c1nc2cc(NC(=O)C3CCCC3)ccc2n1C 36370019 KVVALINUEJBUES-UHFFFAOYSA-N 463.582 4.429 0 40 JIAB biogenic Cc1cc2nc(CSc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)cc(=O)n2o1 41089727 RMVYDKFTYSQSFR-UHFFFAOYSA-N 464.503 4.303 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1Cl 41089745 VCANREWHNRDOPF-UHFFFAOYSA-N 491.978 4.351 0 40 JIAB CCn1cc2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2n1 58025838 AAPACNZTJOWOOR-UHFFFAOYSA-N 459.163 4.382 0 40 JIAB CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1 72216502 XZBKGRBPQPNZMB-UHFFFAOYSA-N 462.591 4.016 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2cccc(F)c2)C1 72314532 AFZIQNQVWHVRDH-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc(OC)c1O 96115443 CTMOKCGVIRMDGP-HNNXBMFYSA-N 476.437 4.035 0 40 JIAB biogenic O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@@H](c2ccco2)c2sc(=O)[nH]c2S[C@H]31 100843583 QBMOWYYXFKRTOK-PZRYNRQNSA-N 484.986 4.361 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1 102087426 YXOUAPPFIXFULU-IJEZIDCYSA-N 484.552 4.453 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1Br 138927483 WWJIFDWSMPBOEQ-CQSZACIVSA-N 479.758 4.254 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 139035965 VTIVUQRFHPEVCC-ZFWWWQNUSA-N 479.758 4.194 0 40 JIAB C[C@@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223161117 JHYKXQFYAJLJCR-GOSISDBHSA-N 452.551 4.387 0 40 JIAB Cc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccc(F)cc2)cc1 223317014 SXVRHVLFXKIZRX-UHFFFAOYSA-N 496.604 4.194 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 223392284 VSGINFMQAKAMJT-JOCHJYFZSA-N 477.001 4.458 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 223455950 GHZITMBOURHGJB-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(C)=O)cc2)c1C 223971368 JTTIHBVAEDMTLB-DNQXCXABSA-N 463.607 4.282 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1 224039381 IITOYPHPALCXNV-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB CCCC[C@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1 224516675 IEYNHBDOWNOFPV-CYFREDJKSA-N 474.623 4.293 0 40 JIAB CN(c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1)S(=O)(=O)c1cccs1 224617510 IUCGQJNXMGXBMN-UHFFFAOYSA-N 469.632 4.099 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCCC1 224679192 DEJSYUKVAYQOCK-UHFFFAOYSA-N 487.691 4.109 0 40 JIAB Cc1ccc(C)c(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)c1 224697438 SYGGBFCTRXIIKI-GOSISDBHSA-N 461.400 4.387 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1 224760068 PDXKPBQGMRBYLZ-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 224999964 YTHGUNFJWBSSEF-OAHLLOKOSA-N 497.817 4.433 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(OC)cc1 225301599 AGVMFHSLRKVQGZ-RUZDIDTESA-N 468.594 4.339 0 40 JIAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)C1CCN(S(=O)(=O)c2ccccc2)CC1 225467396 ZBQDBPRVJMVFKI-QHCPKHFHSA-N 468.619 4.430 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2O1 225467450 XLAZZAIZNLAPQY-JOCHJYFZSA-N 456.608 4.286 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226014358 NZYDRISAIZDWDZ-UHFFFAOYSA-N 466.603 4.162 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 229799013 KHONFLZAOMSTQJ-ODAXIHTASA-N 489.453 4.467 0 40 JIAB C=C(OCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4[C@H](C)CCC[C@H]4C)nc(O)c32)cc1 253621172 SUMUDWSZKDSMFN-SPYBWZPUSA-N 465.554 4.021 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CCOC[C@H](Cc4ccc5[nH]ncc5c4)C3)c2)nc(C)n1 257219853 DIMAKARTWXOTQV-HXUWFJFHSA-N 456.550 4.045 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)cc3C)C2)cc1Cl 408620969 KOFCUKVSXMBGMQ-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 408664833 KSQVTELZUNCMBX-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)CC1 408701126 RXJGZJKFEKHIKY-UHFFFAOYSA-N 465.015 4.189 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 408749879 JUFMQGRHYDKKDV-HCIHMXRSSA-N 491.594 4.347 0 40 JIAB CC(=O)Oc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 408757204 VZRGUTGLNAVZTI-CMISJSSVSA-N 478.573 4.244 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408923269 AZSHOQAQKAZCHI-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc(Cl)c1OC 408929429 ZIQGHUMDUCPHEF-OVCLIPMQSA-N 451.704 4.213 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)c2ccccc21)NC1CC1 409139219 BPYXEDCXFMXHCH-HMAPJEAMSA-N 461.543 4.035 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)ccc1OCc1ccc(I)cc1 409244118 YABIGIVAIZSOQT-GZTJUZNOSA-N 492.313 4.182 0 40 JIAB CC(C)N1CCOCCOc2ccc(C(=O)N3C[C@H](C)O[C@H](C)C3)cc2Cc2cccc(c2)C1 643579995 NADXCMYARLTXQI-SZPZYZBQSA-N 466.622 4.146 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N3CCCc4ccccc43)cc2c1 782720 YQLPAQSUGOHDKN-HSZRJFAPSA-N 458.566 4.211 0 40 JIAB CN1C(=O)[C@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 820742 ZFJXQZQEKYBABM-LJQANCHMSA-N 460.331 4.451 0 40 JIAB CCn1c(SCc2nnc(-c3ccccc3)o2)nnc1-c1ccc(S(=O)(=O)N2CCCC2)cc1 879258 FUXZJQSSOMPVTC-UHFFFAOYSA-N 496.618 4.092 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)C2)cc1 1334605 PAERUYWSFNFFDF-IBGZPJMESA-N 488.567 4.019 0 40 JIAB Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2ccc(F)cc2)CC1 1380363 JWHUIGLVTBTIOB-UHFFFAOYSA-N 473.478 4.375 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccc(Cl)cc1 1440117 IFNNEDQUKHSGMF-UHFFFAOYSA-N 461.934 4.418 0 40 JIAB COc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2n1 2263950 SPUJPAMZTOIAGW-KQWNVCNZSA-N 477.549 4.227 0 40 JIAB COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1 2317014 VENPWJNUHWHMSM-QFIPXVFZSA-N 451.906 4.116 0 40 JIAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)cc1 2555020 USYDUERVQMATGA-UHFFFAOYSA-N 454.533 4.412 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1C 2715901 ZVWUWGWVURPNNV-UHFFFAOYSA-N 482.508 4.368 0 40 JIAB CC(C)(C)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccc2c(c1)OCCO2 3232623 MKAGQJVMJLEYLL-HXUWFJFHSA-N 467.547 4.258 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260937 QQIGIOLEKCAZRU-OAQYLSRUSA-N 462.905 4.373 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1 6074108 XQBUNUKHTVCHAZ-HHHXNRCGSA-N 499.571 4.450 0 40 JIAB COCCCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6238931 ODFJRVMXWHDHDQ-UHFFFAOYSA-N 490.025 4.112 0 40 JIAB CCN(CC)CCNC(=O)c1ccc2c(=O)n3nc(Nc4cccc(Cl)c4C)sc3nc2c1 8593190 JGEYVPMVSFXZQU-UHFFFAOYSA-N 485.013 4.081 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 8619845 AWRUQIWXMJFJJC-UHFFFAOYSA-N 462.531 4.494 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)n3C)cc2C1 9255880 ZTXKNMYZLBWAMW-CHWSQXEVSA-N 482.635 4.347 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)c(Cl)c3)c3nc(C)ccc3c2=O)c1 9268216 OZYKWVVZLBMBFR-UHFFFAOYSA-N 491.931 4.245 0 40 JIAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4c(F)cccc4Cl)c(=O)n3C)n2C1 9292569 LEMAYWVEQACVEQ-ZDUSSCGKSA-N 488.350 4.179 0 40 JIAB CCOc1ccc(C(=O)N(c2ccc(Br)cc2)[C@@H]2C=CS(=O)(=O)C2)cc1OCC 9416238 FSPIXNFFLOGDHL-GOSISDBHSA-N 480.380 4.204 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)cc1 9423100 MUGIGMXBURTUTQ-UHFFFAOYSA-N 470.525 4.196 0 40 JIAB biogenic CCC(CC)NC(=O)COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 9440340 GSLMJBGEJPBLFV-OZXSUGGESA-N 482.577 4.036 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCCC2)cc1 9446418 BBLWFOFPAXKPSA-DHLKQENFSA-N 464.610 4.283 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H]2CCSc3ccc(F)cc32)C1=O 9502415 HUJFYTJRAHPXJZ-NLFFAJNJSA-N 463.534 4.099 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2F)n1N)C(=O)Nc1ccc(OCc2ccccc2)cc1 9640162 RQFFIXHPJCQQCR-MRXNPFEDSA-N 463.538 4.496 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)c4ccc5c(c4)CCCN5S(C)(=O)=O)c(=O)c23)cc1 9721490 FJPSZDVGOJUROR-UHFFFAOYSA-N 493.610 4.029 0 40 JIAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc1=O)CCCC2 9746935 HOUSFHRIEABPOB-UHFFFAOYSA-N 463.047 4.157 0 40 JIAB COc1cc(C(=O)Nc2ncc3c(n2)C[C@@H](c2cccc(Cl)c2)CC3=O)cc(OC)c1OC 9775223 TWMIVTDZEKAHAH-CQSZACIVSA-N 467.909 4.321 0 40 JIAB Cc1ccc2cc(COC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)c(Cl)nc2c1 9884501 UVGNWFSMMOODNA-MYYSRTQBSA-N 457.958 4.377 0 40 JIAB Cc1ccc(C)c(-n2cnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 9909480 SMMGMSVALKJOTF-IBGZPJMESA-N 450.564 4.111 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 9958217 TZNQFSFCUDOTSC-UHFFFAOYSA-N 498.988 4.191 0 40 JIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCc3cc(=O)n4ccsc4n3)cc12 10021339 DMERMGQVLJACRK-UHFFFAOYSA-N 456.936 4.475 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1NS(C)(=O)=O 10369355 VKOKTTRUQLOSFZ-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(F)cc2)cc1 10449863 QDFRNDWASKGMJW-GOSISDBHSA-N 468.550 4.398 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C 10866822 UBJRYGANMFKLBB-CQSZACIVSA-N 499.639 4.114 0 40 JIAB CC[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11231872 VKCKQEMMXLMPHY-LJQANCHMSA-N 453.029 4.338 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1 12478741 FZLVWLTXNAETHN-QFIPXVFZSA-N 492.605 4.301 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C[C@H]1Sc2ccccc2NC1=O 12486056 NLENJILBXYQAAC-MRXNPFEDSA-N 452.363 4.284 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1 12526122 DTUXNOSXEXWRPG-UHFFFAOYSA-N 477.630 4.452 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)c1C 12631535 KCTHSJKBKMELEJ-DEOSSOPVSA-N 451.592 4.137 0 40 JIAB CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 12660835 YRFRIBDYZIIIDT-HKCQAQHESA-N 480.692 4.232 0 40 JIAB biogenic O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1cc2c(cc1Br)OCCO2 12693491 FSVUOQDKNGJLTB-UHFFFAOYSA-N 498.358 4.297 0 40 JIAB CCc1cccc(CC)c1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)C)cc21 12875867 RZNNZRSKOWRGSS-UHFFFAOYSA-N 451.567 4.092 0 40 JIAB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)o1 12988817 CPDGFDIVOXTXRA-INIZCTEOSA-N 467.526 4.285 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13031429 IFBCVBOZJGNJQS-HHHXNRCGSA-N 485.588 4.450 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)c2C(N)=O)C1 13113043 UUGPTNINBSBOMY-ZDUSSCGKSA-N 467.620 4.161 0 40 JIAB Cc1nc(-c2cccs2)sc1C(=O)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 13121014 VLMFGBDIZQXHQK-UHFFFAOYSA-N 498.033 4.342 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(c4nc5ccccc5s4)CC3)CC2)cc1 13128290 IPIWXJJAOHCRCR-UHFFFAOYSA-N 483.659 4.412 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccc(OC)cc2)n1C(C)C 13147895 YAFSYDTZAKENKZ-UHFFFAOYSA-N 476.580 4.044 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3C(C)=O)cc2)cc1 13147904 QMZMSHRHNVAHFW-UHFFFAOYSA-N 482.558 4.131 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CC[C@H](C)C3 13499710 KNQBQEBAGGNZEE-NSHDSACASA-N 467.576 4.232 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)CNC(=O)c1ccco1 13506878 GMZUWBRYSYTBBF-DEOSSOPVSA-N 479.602 4.208 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2Cl)n1 13509580 RYPPNUCUZHFEEN-UHFFFAOYSA-N 477.030 4.301 0 40 JIAB CC[C@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716577 HFCOBTABCSDBNG-GOSISDBHSA-N 478.636 4.214 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CN1CCc3sccc3[C@@H]1c1cccs1)CC2 14139821 JEZOMISZDQFMGD-XMMPIXPASA-N 454.617 4.359 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c1 14269220 SIDVLHOGODIXKX-UHFFFAOYSA-N 452.565 4.077 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Cc3c(C)n[nH]c3C)cc2)c(F)c1F 14270075 PJHYDUGQHSHUOP-UHFFFAOYSA-N 466.460 4.309 0 40 JIAB CCOc1ccc(N(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 14411791 ZSSMJWDTSTVFMQ-UHFFFAOYSA-N 483.428 4.205 0 40 JIAB COc1cc(OC)c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 15949174 VDXPBAUJWNGWEV-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)CC1 16033580 MWDLGJBNJYDCEK-JOCHJYFZSA-N 469.557 4.139 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 17370500 NHYLOMBRNMWIFX-MRXNPFEDSA-N 481.014 4.413 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010322 PZKJHCVYUSYDSK-FQEVSTJZSA-N 482.602 4.081 0 40 JIAB CC(=O)c1cccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c1 20311045 MKHKEKUFZBYSQH-UHFFFAOYSA-N 451.573 4.450 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(OC)cc3)cnc3ccc(OCC)cc23)C1 20381756 JQGMBNWBNPIHEV-GOSISDBHSA-N 498.601 4.254 0 40 JIAB COc1cc(CN2COc3c(Cl)cc4c5c(c(=O)oc4c3C2)CCC5)cc(OC)c1OC 20411936 BEQNLPKQWPNRPV-UHFFFAOYSA-N 457.910 4.313 0 40 JIAB biogenic Cc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 20418831 OCODCAXSCXUEAU-UHFFFAOYSA-N 451.526 4.147 0 40 JIAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1)c1cccc(Br)c1 21632738 AWVLJOLOZUETPM-UHFFFAOYSA-N 484.331 4.128 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2C)cc1C 22268232 BZCACADHTQGKPP-HSZRJFAPSA-N 452.576 4.230 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)C(C)C 22321093 UZFYFDZDPXWJAA-XMMPIXPASA-N 476.646 4.217 0 40 JIAB COc1ccc(Oc2cc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)ccc2OC)cc1 22411406 OHASXCUUGKZNMJ-UHFFFAOYSA-N 457.504 4.458 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)NCc1ccc(F)cc1 22714985 PMHXMDRNKBMAPB-UHFFFAOYSA-N 470.548 4.396 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181993 GXTNSQOJNGOIDL-SBUREZEXSA-N 477.602 4.257 0 40 JIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)c1ccc(=O)n(-c2ccccc2)n1 24793168 MFIFXTOVCLNLQH-UHFFFAOYSA-N 464.569 4.425 0 40 JIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)c1 24926191 QQHPJEOZHKICKF-UHFFFAOYSA-N 466.382 4.120 0 40 JIAB COc1ccc(C(=O)N[C@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 26556551 OMVNPHFONDMTGF-XMERXJNXSA-N 493.629 4.276 0 40 JIAB CCOc1ccccc1N(CC(=O)N(C)C1CCCC1)S(=O)(=O)c1ccc(SC)cc1 30869651 NOPVZSGCEQMUBW-UHFFFAOYSA-N 462.637 4.404 0 40 JIAB COC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@@H]1C(=O)Nc2ccc(C)cc21 32124083 NQUKMKOPRLEDFL-HXUWFJFHSA-N 450.491 4.195 0 40 JIAB biogenic Cc1ccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccccc3C)nc2c1 33026243 UUZZTZWJWMDCPF-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)c(C)o1 33291804 FMXSMNWBNNCKMM-UHFFFAOYSA-N 470.892 4.316 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 33937083 GQXATHXAOSHTBJ-RPBOFIJWSA-N 486.620 4.464 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 35351391 RXUKILKOJXRTSF-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc(C)cc3C)Oc3ccccc32)cc1 38756563 RIQMDPPGKBHAMB-NBGIEHNGSA-N 464.587 4.446 0 40 JIAB O=C(CCSc1nnc2c(Cl)cc(C(F)(F)F)cn12)Nc1ccc(N2CCOCC2)cc1 40024806 SRFQTCSDHRRSQE-UHFFFAOYSA-N 485.919 4.359 0 40 JIAB CC[C@H](Oc1ccccc1)C(=O)Nc1cccc(OCc2cc(=O)n3nc(C4CC4)sc3n2)c1 41076612 WRCKVVGQEXYTQH-NRFANRHFSA-N 476.558 4.404 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 44974341 JNBSFUXEZZHPKS-LJJBLSSYSA-N 490.581 4.179 0 40 JIAB Cc1c(-c2nc(-c3ccc(Cl)cc3)no2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 49001687 ZBVLNWASDUAOAX-UHFFFAOYSA-N 483.981 4.395 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2OC)c1 57222709 JUUJHTGZOWXQJV-UHFFFAOYSA-N 459.546 4.056 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(Cl)c3)c2=O)cc1C 57491002 OATKXDGUBABECU-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1Cc1ccccc1 57594633 KWRGBKDYGMBJHW-AREMUKBSSA-N 480.572 4.183 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)[C@H](C(C)C)N2CCCC2=O)ccc1Cl 58137351 LLMJZRLKKKXNQS-QFIPXVFZSA-N 478.014 4.141 0 40 JIAB CCN(CC)Cc1cccc(CNC(=O)CCNC(=O)Nc2ccc(Br)cc2)c1 58246477 GTMHOLRDDHNEOE-UHFFFAOYSA-N 461.404 4.119 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 58856810 PVRAFUCJWBZTAJ-MKWGYRPRSA-N 466.562 4.033 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 67216739 XJUBTSJTBVLOLW-UHFFFAOYSA-N 485.974 4.238 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 67689774 PHQQSNFRVLWFGY-UHFFFAOYSA-N 482.562 4.335 0 40 JIAB CC[C@@H](C)NC(=O)c1cccc(CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)c1 69639978 MBJIUONNQYBSOQ-OAHLLOKOSA-N 486.494 4.018 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)C(O)=Nc1cccnc1O2 79478071 AHXPHOVZHZMCNV-UHFFFAOYSA-N 457.895 4.280 0 40 JIAB O=C(NCCCc1ccccc1)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 95469655 ACMGJIMKPNKJRN-UHFFFAOYSA-N 493.658 4.173 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OC 95544371 RGUYOFLQNDGMDZ-SXGWCWSVSA-N 450.875 4.171 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)NCCN2C(=O)S/C(=C/c3ccc(F)cc3)C2=O)cc1 97674622 WMIAMVLHFUFWIE-RCCKNPSSSA-N 470.522 4.040 0 40 JIAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 108997658 QNYNNLQKNWHQTQ-UHFFFAOYSA-N 452.576 4.396 0 40 JIAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118912555 QBYUNVOYXHFVKC-FOUZGUAWSA-N 483.715 4.427 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccccc3)cc2)cc1Cl 222733895 WPPSTXUHVFTODS-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 224068711 NRRKXBCWQAYYQZ-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)cc1COc1ccccc1OC 224245633 FTXHOTSVBGNEAD-UHFFFAOYSA-N 462.546 4.254 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 224650168 MAIOVMRESSVROR-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 224795510 KQRNROAYCOFXCI-UHFFFAOYSA-N 496.629 4.315 0 40 JIAB CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 224802412 BMTSRNNIBYCMKN-UHFFFAOYSA-N 473.363 4.297 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224844728 WBJLFCLGCPISSE-KRWDZBQOSA-N 478.920 4.228 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225383514 ZKTJRISMPXXIHB-RTBURBONSA-N 458.624 4.269 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(Cl)c3)CC2)cc1 225495866 QJMMCVANOCVZEZ-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 225726531 YCOBOKIPRONHTR-QGZVFWFLSA-N 489.410 4.300 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc2O1 225770815 IBGSVTDRGPZQKZ-XLIONFOSSA-N 490.622 4.057 0 40 JIAB COc1ccc(C)cc1NC(=O)CCc1nc(-c2ccc(I)cc2)no1 225839095 QTLJHBAORQWHFN-UHFFFAOYSA-N 463.275 4.230 0 40 JIAB S=C(NCC1(c2ccccc2)CCCC1)Nc1nc(N2CCCC2)cc(N2CCCC2)n1 225970338 XLAILIZAFZVVLK-UHFFFAOYSA-N 450.656 4.475 0 40 JIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239425648 UXVPESOBSBQCFP-BJUYOFJASA-N 492.531 4.102 0 40 JIAB Cc1cccnc1C(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257235940 HADQZCFSGBVLNI-XXKTVHSTSA-N 450.535 4.159 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2c(F)cccc2F)CCO1)N1CCCCC1 257268003 MJVWTMKOURWCQD-VWLOTQADSA-N 492.950 4.311 0 40 JIAB Cc1ccccc1CN1C(=O)CCCC[C@@H]2N(C(=O)c3cccc(-n4cnnc4)c3)CC[C@@]21C 257303563 SHSAXKZAXIUANP-IGKIAQTJSA-N 457.578 4.152 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)cc1 260772451 YJHAMAKEWFAMEK-AFMDSPMNSA-N 494.613 4.400 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)c(C)cc1Br 408657927 QBRCFJQHUCDHTA-CQSZACIVSA-N 479.758 4.254 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408667028 IVRPSRJUSPOPKC-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408676350 NHBCJKCSAJZDGC-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NC2CCCCCCC2)C1 408700660 JVEKWDUPPQYEGX-FQEVSTJZSA-N 450.645 4.448 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)ccc1C 409352108 WHIWWYFXONUGTK-LICLKQGHSA-N 461.337 4.441 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 409391968 PPANRYLEVTWDFX-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB Cc1cc2nn(-c3cc(C)c(I)c(C)c3)nc2c(Br)c1N 575414741 AXWDSKRMKLBISW-UHFFFAOYSA-N 457.113 4.295 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OCCCN1CCCCCC1=O 585280940 UGMMLFYVKWYXTF-GDLZYMKVSA-N 496.648 4.273 0 40 JIAB O=C(c1ccc(F)cc1F)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1 588907324 PVNNPNNIQKXKRI-UHFFFAOYSA-N 456.470 4.011 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3cc(CC(C)C)nn3C)Cc3ccccc31)N2C 643578316 QHBLGLCADIEWJH-RPWUZVMVSA-N 479.669 4.261 0 40 JIAB Cc1ccc(OC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c(-n2nc3ccccc3n2)c1 707353 SGKWSFKFEVHJIB-UHFFFAOYSA-N 490.585 4.369 0 40 JIAB COc1ccc(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)cc1 876973 MUABEWAGSLXLJP-UHFFFAOYSA-N 455.536 4.121 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCCc2ccccc21 912517 RDRPRCFEIKNZCV-XMMPIXPASA-N 488.592 4.219 0 40 JIAB O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(OCc2ccccc2)cc1 983106 AXZZJSWPWKXVFF-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB Cc1ccccc1C(=O)N1CCC[C@@H](c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)C1 1334411 YQRKVKTVCMBIER-HXUWFJFHSA-N 484.604 4.189 0 40 JIAB COc1cc(C(=O)Oc2ccccc2OC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1706116 TYXIIJIIBZVDNV-UHFFFAOYSA-N 498.484 4.177 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 2094350 VWBDAIDVIJWGOX-KWXIBIRDSA-N 479.580 4.171 0 40 JIAB biogenic COc1ccc(Cn2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1 2318523 IPGPLXNWMPBZTG-UHFFFAOYSA-N 455.493 4.293 0 40 JIAB Cc1cc(C)c[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)s2)c1 2367924 LDIIKRJIDKASJP-UHFFFAOYSA-N 476.401 4.148 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nc2ccccc2c1=O 2619522 BIMFHZLRXQVQIF-UHFFFAOYSA-N 491.617 4.257 0 40 JIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 3255279 FIINTQFLDRAMNA-UHFFFAOYSA-N 478.596 4.006 0 40 JIAB O=C(NCCc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3336831 ALDXHXKUZARFEQ-UHFFFAOYSA-N 459.445 4.055 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1nnnn1-c1ccccc1 3433350 NYTACTFIFNOFKD-UHFFFAOYSA-N 471.589 4.360 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccccc1OCc1c(C)noc1C 3435343 PQTCELLUOZIUFL-UHFFFAOYSA-N 472.339 4.310 0 40 JIAB CC[C@@](C)(C(=O)Nc1ccc2c(c1)OCCO2)N(Cc1ccco1)C(=O)c1ccccc1O 3615014 SNVNJWVMQIYWNG-VWLOTQADSA-N 450.491 4.206 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1-c1nnc2c3ccccc3c(C)nn12 3655652 UAHFTDSBOOZUJT-UHFFFAOYSA-N 465.579 4.215 0 40 JIAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1C(=O)OC 6078274 KMWQSOBSZZSZMP-UHFFFAOYSA-N 494.661 4.472 0 40 JIAB CC(C)[C@@H](NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 8442094 WKZSBPYHBMXSIX-QGZVFWFLSA-N 486.648 4.344 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 8705261 XBDYMIHNNHHYLT-UHFFFAOYSA-N 451.577 4.033 0 40 JIAB COc1ccc(-n2ccnc2SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1 8725210 DTOXFARSHSUHNX-UHFFFAOYSA-N 474.468 4.211 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCCSc2ccccc2)cc1)S(C)(=O)=O 8782756 JKBVTCLMUGJZOB-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB C[C@@H]1CCN(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c2ccccc2S1 9011219 SHUHPMTXDHFXLM-MRXNPFEDSA-N 490.537 4.150 0 40 JIAB O=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCC(=O)c1ccc(F)cc1 9094743 LAJQFPNBBCYVFJ-UHFFFAOYSA-N 479.074 4.461 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc(Cl)c(OC)c(OC)c1 9127447 UIDQGUCHHUDCLJ-UHFFFAOYSA-N 458.898 4.240 0 40 JIAB C[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 9224331 URWZDXLSYDAVQJ-KRWDZBQOSA-N 469.538 4.054 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O 9261167 AZUXKVPRIJUGKL-LICLKQGHSA-N 462.321 4.237 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(F)cc1)S2 9295013 QCKHXYCUWSDMPE-RBUKOAKNSA-N 461.950 4.430 0 40 JIAB CN(CCOc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9337271 DNWWEVHRQJUKOI-UHFFFAOYSA-N 488.949 4.021 0 40 JIAB COCCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2OC)ccc1C 9349461 LEPUHYOMSSRLBO-UHFFFAOYSA-N 482.602 4.118 0 40 JIAB CCC(CC)NC(=O)COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 9440334 GSLMJBGEJPBLFV-JYFHCDHNSA-N 482.577 4.036 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1 9489327 GSKYMICLYAXHFL-ROUUACIJSA-N 483.565 4.110 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4)c3s2)c2ccccc2O1 9494906 PYQKJQJKXPCCDD-FQEVSTJZSA-N 480.977 4.262 0 40 JIAB O=C(OCc1ccc(Br)cc1F)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 9591802 SAEVZVZKDHDMRP-UHFFFAOYSA-N 490.778 4.386 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 9614239 OFZBCWKPJITLHB-RNWIMVQKSA-N 499.567 4.132 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1 9934007 XHDQPNBCQBNBIU-HSZRJFAPSA-N 477.517 4.443 0 40 JIAB Cc1cccc(CCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10110796 LIKVSUKXJUKEKA-UHFFFAOYSA-N 454.567 4.463 0 40 JIAB Cc1csc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)n1 10555744 XHYVKLXTMGQNQJ-IBGZPJMESA-N 474.995 4.115 0 40 JIAB C[C@@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)N1CCc2ccccc2C1 12551090 KTOXRPNIQZZKEY-SNVBAGLBSA-N 473.186 4.403 0 40 JIAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)Nc1ccc(Br)cc1Cl 12565268 AOJLDEZCHFYLHC-FQEVSTJZSA-N 492.801 4.321 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)C(=O)NC1CCCC1)[C@H]1CCCc2ccccc21 12641320 LOPRFPACDQGOLQ-JTHBVZDNSA-N 465.594 4.200 0 40 JIAB COc1cc(C(=O)NC[C@@H](c2cccc(F)c2)N(C)C)cc(OC)c1OCc1ccccc1 12734985 PHMPUDYNNBPHMO-QFIPXVFZSA-N 452.526 4.455 0 40 JIAB O=C(c1cc(Br)ccc1F)N1CCN(C(=O)c2cc(Br)ccc2F)CC1 12800016 MJNDJWQVSYIQHN-UHFFFAOYSA-N 488.126 4.088 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)N[C@H](C)CCC(C)C)c1OC 12822476 LZGXFBUGEFBWGN-OAHLLOKOSA-N 452.548 4.198 0 40 JIAB COc1ccc(NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)c(OC)c1 12901514 RZBGXUDXKJNKOI-UHFFFAOYSA-N 467.518 4.412 0 40 JIAB biogenic O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 13012311 DMBWBGIXFKLHEZ-INIZCTEOSA-N 461.740 4.033 0 40 JIAB Cc1ccc(NC(=O)NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c(C)c1 13027400 CZBWUFWQSXLYDP-AYHJJNSGSA-N 462.637 4.497 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)cc1 13030754 VJQBYHPOJBOXOJ-MHZLTWQESA-N 484.604 4.067 0 40 JIAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507662 CTNXLGWWTPTOPN-VWLOTQADSA-N 491.544 4.028 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCc1ccc(F)cc1 13576751 UNILGZQMDMOAJV-NHKZQCCDSA-N 483.609 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2cccc(C)c2)c(N[C@H](C)C(=O)N2CCCC2)c1 14359104 KCGOAMBYXDNSKA-LJQANCHMSA-N 459.612 4.241 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 15221775 WURTZFFDMKGGKV-INIZCTEOSA-N 464.971 4.007 0 40 JIAB O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCc2sccc2[C@H]1c1cccs1 15512710 SWDBPWZPCOQIRB-JTSKRJEESA-N 488.656 4.055 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1cccs1 16700053 AWOFZOTXCZEFJB-PRWBYUBPSA-N 496.997 4.383 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2nc(C3CCCCC3)n(-n3cccc3)c2=S)cc1 16807157 ACIKOXGKGNOCRG-UHFFFAOYSA-N 453.568 4.390 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccc(Br)cc3)[C@H]2C(=O)N1Cc1ccccc1 18042727 LMSKLLAADBTPBF-FSSWDIPSSA-N 463.331 4.496 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 18247414 NOZWOADKZUXHNV-VQTJNVASSA-N 482.330 4.335 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](N3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)C2=O)cc1 19857344 ZUEYGJSJWQHDKE-MHZLTWQESA-N 484.596 4.365 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(Br)cc1F 19935317 GKURSPIQJOZIQW-UHFFFAOYSA-N 491.766 4.044 0 40 JIAB CCOC(=O)c1ccc(-n2ccc3c(cnc4c(-c5ccc(OC)cc5)c(C)nn43)c2=O)cc1 19962628 YJPALPUUEJNRHU-UHFFFAOYSA-N 454.486 4.194 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1C 20008762 ODCSCEKVTFKAJQ-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 20010057 PUJWXAUEPQRJSM-KRWDZBQOSA-N 498.910 4.294 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20012333 IRMHVZDPFNPDRS-IBGZPJMESA-N 470.566 4.211 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 20020207 RDJOSHVKGURALG-SFHVURJKSA-N 484.574 4.069 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1Cl 20043399 UBNOTELSKNRWMC-UHFFFAOYSA-N 485.389 4.210 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)c(OC)c1 20101851 CTERVMPCFKCIRM-IBGZPJMESA-N 458.562 4.042 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1C(=O)c1ccc2c(c1)OCCO2 20866338 UODDUKAKCLRQLM-UHFFFAOYSA-N 473.525 4.283 0 40 JIAB C[C@H](Sc1ncnc2scc(-c3ccc(F)cc3)c12)C(=O)Nc1cccc(S(N)(=O)=O)c1 21604479 UXDKZHGOCJUSIU-LBPRGKRZSA-N 488.591 4.264 0 40 JIAB CC(C)C[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936916 SDUMOKWRYMSEDM-HNAYVOBHSA-N 478.574 4.223 0 40 JIAB COc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 23119186 MKXNCFDKNCCGMA-OAQYLSRUSA-N 453.491 4.474 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(c2ccccn2)CC1 23968440 ZEKYRUUODQOVPV-LJQANCHMSA-N 457.603 4.431 0 40 JIAB C[C@H](OC(=O)c1ccccc1SCC(=O)NC1CC1)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 25780031 JWTHDZJGKOGJMI-INIZCTEOSA-N 482.602 4.470 0 40 JIAB COc1ccccc1C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs1 27016763 GIHAREFWUACRLU-UHFFFAOYSA-N 457.577 4.246 0 40 JIAB C[C@@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)N1CCc2ccccc2C1 28808883 BZYAEBKJWKYMTM-HXUWFJFHSA-N 466.541 4.124 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cs1 30021881 VRXCVCWKXQUNOC-UHFFFAOYSA-N 461.568 4.370 0 40 JIAB COc1ccc(OCCNC(=O)Nc2cccc(NC(=O)NCCOc3ccc(OC)cc3)c2)cc1 30836492 KWMCGOLJXWIWKJ-UHFFFAOYSA-N 494.548 4.105 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)COc2ccc(C)cc2Cl)c(C(=O)OCC)c1C 32109324 GRKDQLIAVUCZIY-UHFFFAOYSA-N 499.010 4.264 0 40 JIAB Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1ccc(Cl)cc1 32622088 WCDGCJJITHCDSY-QHCPKHFHSA-N 466.965 4.331 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc1 41157590 PVQAXRWFGUSVII-QGZVFWFLSA-N 452.532 4.314 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cc(OC)ccc3OC)c2c1=O 48987132 FQLBPTSZTQBABW-UHFFFAOYSA-N 460.534 4.321 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 57316616 QHZZUYDMRZUJHD-UHFFFAOYSA-N 452.624 4.071 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1 57594653 WBRCJMDDLGYERM-SANMLTNESA-N 498.562 4.322 0 40 JIAB CCOc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 64557683 MLTOPUCQAHBZQE-QFIPXVFZSA-N 493.537 4.203 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1OC 67216313 GWUKOWRRUWRJQQ-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB CC(C)(C)NC(=O)[C@H]1CSCN1C(=O)c1ccc(Oc2cccc(Br)c2)nc1 71853524 OQDFNDMYDPUYSC-MRXNPFEDSA-N 464.385 4.066 0 40 JIAB COc1cc(C(=O)N2CCN(C(=O)/C=C/c3c(C)nn(Cc4ccccc4)c3Cl)CC2)ccc1C 78535125 BWQIBPNHWQLQFG-VAWYXSNFSA-N 493.007 4.208 0 40 JIAB CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)n(CC(C)C)c2c(c1=O)CCCC2 100490586 CROHSPNHYVCASK-UHFFFAOYSA-N 492.620 4.305 0 40 JIAB Cc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)n(C)c12 100821278 VSZJLEIMNXNLOT-IZHYLOQSSA-N 465.600 4.110 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2ccccc21 100873315 REHNBSBXXHITPD-IZHYLOQSSA-N 487.647 4.045 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2)c2ccc(F)cc2)cc1 108087225 WHYBKGNAHDKLGD-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 222715284 RVFMPVGUDLVRBL-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc3ccccc3c2)cc1C(=O)N1CCC(C)CC1 222782770 VVVOBWUEAXWUTQ-UHFFFAOYSA-N 452.576 4.199 0 40 JIAB O=C(NCCSC1CCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 223111199 JVYQZCWQMRURRP-UHFFFAOYSA-N 479.495 4.327 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccn(C3CCCCC3)c2)N1CCCN1CCOCC1 223205883 CYUFAUBXDPDCMY-RPWUZVMVSA-N 453.656 4.083 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 223608519 CENNPDCLWNHRJM-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 223996771 KPVVSQWZAHWVSB-VWLOTQADSA-N 494.613 4.136 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 224170035 VMIHQCJUJNLBBV-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 224916638 RUHWYXLEWIMCFI-UHFFFAOYSA-N 454.567 4.462 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 225211088 MVIRNXXPDSXRGN-LOSJGSFVSA-N 487.585 4.286 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c2ccccc2O1 225215808 MVVRVXXWIPAXNC-UTKZUKDTSA-N 460.596 4.049 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C 225711122 FMFQRNCTIAIZOT-KRWDZBQOSA-N 477.399 4.026 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 225727238 PHXYWUPGXPQMHA-MRXNPFEDSA-N 465.363 4.157 0 40 JIAB COc1ccccc1N(CCCC(=O)NCCCc1cccc2ccccc12)S(C)(=O)=O 225836614 QTWLBSJHDXEKEB-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1Cl 257261744 LIQNGKNQYAXAAH-UHFFFAOYSA-N 471.406 4.027 0 40 JIAB Cc1nc2ccc(NC(=O)CN3CCC[C@]4(CC3)CN(c3ccc(Cl)cc3)C(=O)O4)cc2[nH]1 257316465 VFSRMLICQWBIFJ-DEOSSOPVSA-N 467.957 4.345 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408639876 HIZJKSAHZNHWQC-JTRNISLESA-N 486.568 4.106 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc4ccccc34)CC2=O)cc1 408666777 SKXHQRLJGPLPBH-OAQYLSRUSA-N 488.540 4.332 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1OC 409051488 ALUIQFMUFPHOKA-MFOYZWKCSA-N 481.357 4.158 0 40 JIAB Cc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055352 KYZMDGRSXLMGMN-WAUWHALJSA-O 477.382 4.082 0 40 JIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409146273 SDBIMIRITVRCTK-OZHVRZOASA-N 495.601 4.376 0 40 JIAB CCC[C@@H](C)NC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(C)cc1 409322115 KODLCYPNIMVPMS-MRXNPFEDSA-N 453.402 4.258 0 40 JIAB COc1ccc(CCNC(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)cc1OC 524731217 OJUTULMVTFUSTK-UHFFFAOYSA-N 458.356 4.258 0 40 JIAB biogenic COc1ccc([C@@H]2CN(C(=O)c3ccc(Cl)c(N4CCCCC4)c3)CCN2C(C)=O)cc1 585261948 GRKCARPDQMFICU-DEOSSOPVSA-N 455.986 4.385 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1ccnc1 585271261 MHSXHSPDRAZJAD-UHFFFAOYSA-N 465.594 4.075 0 40 JIAB CN(Cc1cccc(OCCN2CCCCC2)c1)C[C@H](O)Cn1c(C(F)(F)F)nc2ccccc21 585272103 JAFVYQLEGHKHJO-NRFANRHFSA-N 490.570 4.413 0 40 JIAB Cc1cc(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)nc(N2CCCC2)n1 643561871 BTNWKCZQQCOMNS-UHFFFAOYSA-N 472.589 4.027 0 40 JIAB O=C(c1ccc2cc[nH]c2c1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575390 QZRIHMFWOZWCNE-UHFFFAOYSA-N 461.606 4.448 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3CCN(C(C)C)CC3)ccc21 643576367 ZEWHWMFUEZJTFE-UHFFFAOYSA-N 456.675 4.380 0 40 JIAB Cc1nn(CC(=O)N2Cc3ccccc3NC(=O)[C@H]2C)c2nc(C(C)C)cc(C(F)(F)F)c12 1532165234 YWSXMMWJVICFEJ-CQSZACIVSA-N 459.472 4.251 0 40 JIAB CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)C[C@H](c1cccc2ccccc12)n1cccc1 1565519015 BONBLZFVAGTWIW-CLJLJLNGSA-N 497.595 4.338 0 40 JIAB biogenic O=C1N(Cc2cccc(F)c2)[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1ncccc1F)C2 2037873546 UYCMOARGVZXQAN-PBWSGDRGSA-N 477.555 4.477 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1 902340 FTEDQKUGPPEAHN-UHFFFAOYSA-N 486.619 4.375 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ncc(C)s3)n2C[C@H]2CCCO2)c(C)c1 923561 GLGDJBIGZQGNLW-QGZVFWFLSA-N 472.640 4.182 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1OC 1897152 TYLBLBGMZPBSTH-GTWFGUSFSA-N 496.588 4.042 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2C)cc1 2148999 KELDYEZZMHMVNX-UHFFFAOYSA-N 471.575 4.471 0 40 JIAB biogenic COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC 2280354 LLNYYNJQWZWILJ-UHFFFAOYSA-N 493.545 4.150 0 40 JIAB O=C(c1cccnc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1ccccc1 2493447 USPUNEFTQYQCGR-UHFFFAOYSA-N 462.508 4.438 0 40 JIAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(F)cc2F)cc1 2688436 GZLNXQXQDXFMLH-VYIQYICTSA-N 469.469 4.066 0 40 JIAB COc1ccc(Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1 2692077 XCNOBHXOFQGDBR-UHFFFAOYSA-N 483.517 4.048 0 40 JIAB Cc1cccc(Nc2ccccc2C(=O)O[C@H](C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C 3286684 MSNLAGGNTLARCS-HXUWFJFHSA-N 475.545 4.170 0 40 JIAB COc1ccccc1N(CC(=O)NCc1cccs1)S(=O)(=O)c1ccccc1C(F)(F)F 3417231 HYDZAZRACSVLHH-UHFFFAOYSA-N 484.521 4.287 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 3476629 INDWXCYJTQRRIX-UHFFFAOYSA-N 470.978 4.209 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccoc2C)n1Cc1ccccc1)c1ccccc1 3558355 MMBCZDNKTHFVKI-HXUWFJFHSA-N 461.547 4.184 0 40 JIAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4164754 JMORYDPFQCYQGK-AWEZNQCLSA-N 477.498 4.426 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 8601622 YVKSDNIODLIZDO-UHFFFAOYSA-N 455.536 4.228 0 40 JIAB COc1ccc(NC(=O)NC(=O)COC(=O)c2ccccc2SCc2c(C)noc2C)cc1 8713176 UUOJVCOCJDMTOQ-UHFFFAOYSA-N 469.519 4.097 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2N=CC(C)=C([N+](=O)[O-])[C@H]2C)sc2c1CC[C@@H](C(C)(C)C)C2 8781135 IWAMGKMCZYPKKG-HUUCEWRRSA-N 476.599 4.255 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8839839 QAJCBLVXZMVNLX-JOCHJYFZSA-N 464.522 4.161 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O 8882936 GVYQQSYTWJUMRC-UQBPGWFLSA-N 492.626 4.431 0 40 JIAB O=C([C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1)N1CCOCC1 8938480 FAFZKCJCCCWKOY-QFIPXVFZSA-N 495.988 4.383 0 40 JIAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Oc2ccccc2)cc1 9120762 FQHYVAPLNXPKDO-UHFFFAOYSA-N 468.579 4.212 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)c2c[nH]c3ccccc23)cc1 9439439 ZPOLQAYRZOSMOP-QHCPKHFHSA-N 465.557 4.043 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)N1CCCCC1 9469457 YBKHDIZJURKAJX-MRXNPFEDSA-N 483.569 4.413 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)c1ccc(N2CCCC2=O)cc1 9516961 YTMWBMRGDAZKSU-UHFFFAOYSA-N 459.531 4.083 0 40 JIAB Cc1cc(C)c2sc(N(Cc3ccccn3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2c1 9565954 IMWVMOJTKJKAQG-UHFFFAOYSA-N 465.600 4.488 0 40 JIAB CCN(CC)c1cc(C)nc(Nc2ccc(NS(=O)(=O)c3ccc(OC)c(C)c3)cc2)n1 9572554 BFPSOTLTTDOQOU-UHFFFAOYSA-N 455.584 4.493 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)cc1 9593358 NEQHWXHMNRCMJK-AREMUKBSSA-N 477.630 4.387 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(Cl)c3cccnc23)cc1S(=O)(=O)N1CCCC1 9604001 BOCGAGDLDLXHRY-UHFFFAOYSA-N 489.981 4.089 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9632292 ISPOISILJFUONA-UHFFFAOYSA-N 474.948 4.187 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)oc(C)c1C(C)=O 9635044 WVEBQKMQYKWMAF-SOFGYWHQSA-N 468.289 4.469 0 40 JIAB COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 9762914 LXLQLPDKDKHQOA-UHFFFAOYSA-N 484.643 4.416 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCSCc2ccco2)c1 9766703 SHNLDOQQNVXCBT-KRWDZBQOSA-N 456.589 4.083 0 40 JIAB COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc(OC)c1 9855583 BZKKEMZSWNBKHY-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1cc(OC)ccc1OC 9855854 MQEHQPKYZBCAOU-UHFFFAOYSA-N 470.525 4.451 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)c1 10449522 DHNMHMKNKRUSBP-UHFFFAOYSA-N 480.586 4.187 0 40 JIAB CCn1c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)nc2ccccc21 10651545 QCQMHXHAFMCTNH-UHFFFAOYSA-N 476.558 4.069 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)Nc1ccc2c(c1)CCC2 12527679 MPKLVOYFFMDGNL-SFHVURJKSA-N 490.633 4.173 0 40 JIAB O=C(c1cc2c(nc3sccn32)s1)N1CCN(Cc2ccc(Br)s2)CC1 12540965 YPUYTOKTBZIHAJ-UHFFFAOYSA-N 467.439 4.393 0 40 JIAB COc1ccc([C@H]2[C@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)COC(=O)CCC2CCCC2)cc1 12542397 OLJPNTOGBSLKPQ-WUFINQPMSA-N 489.572 4.339 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)C[C@@H](NC(C)=O)c1ccccc1 12565433 VLUZTIFJLWVFDP-OAQYLSRUSA-N 494.569 4.341 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)C1 12593483 ZEGNMKDDKHIKBU-GUDVDZBRSA-N 475.618 4.078 0 40 JIAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 13500166 YQPZRSBRPGZCGP-QHCPKHFHSA-N 480.613 4.062 0 40 JIAB Cc1ccc(N(C(=O)CCC(=O)Nc2nccs2)[C@H](C(=O)NC2CCCC2)C(C)C)cc1 13503417 CNUZGXZGCSQVAP-QFIPXVFZSA-N 456.612 4.287 0 40 JIAB COc1cccc([C@@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1OC 13567269 KTWNJHJMPCGECK-AWEZNQCLSA-N 457.939 4.207 0 40 JIAB Cc1ccc(C(=O)NCCSCc2ccccc2F)cc1S(=O)(=O)N1CCCCCC1 13670104 ADKWURUOMPHJSW-UHFFFAOYSA-N 464.628 4.362 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COCC(=O)N3CCN(c4ccccc4)CC3)ccc21 13943975 RCOLTRGRKUWJMN-UHFFFAOYSA-N 470.573 4.118 0 40 JIAB COc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N(C)Cc1ccccc1 14021801 KFOISCKPHBCRJH-UNMCSNQZSA-N 456.608 4.168 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl 14246310 WGJBRBIDZWUPDZ-NRFANRHFSA-N 475.998 4.273 0 40 JIAB COc1ccc(Br)cc1C(=O)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14271932 OVRYITRBURWYBF-UHFFFAOYSA-N 465.216 4.116 0 40 JIAB COc1cc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc(OC)c1OCc1ccccc1 18047188 ZXDOWXGFXOXAQF-DEOSSOPVSA-N 494.563 4.225 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2C)cc1C 20008783 HNLUIGNIXLJAGA-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(F)c1 20009595 FDKZBYOKERFTNJ-IBGZPJMESA-N 462.930 4.016 0 40 JIAB CSc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 20017797 LILGTUKLDPCSDJ-HNNXBMFYSA-N 453.029 4.340 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)c1ccc(Cl)cc1 20022988 QFMHMQUOXDZNEM-AWEZNQCLSA-N 471.406 4.471 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1 20109271 ZZQUXSHTZAQZHB-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB CCOC(=O)c1sc(NC(=S)Nc2ccc(Br)cn2)c(C(=O)OCC)c1C 20168138 CKFWDPTYEFLZMY-UHFFFAOYSA-N 472.386 4.376 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc21 20766935 IZRIGXYSBFZAJW-UHFFFAOYSA-N 497.567 4.069 0 40 JIAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc(Cl)cc4)cc23)cc1 21867735 OANBEPDUTCIKDK-UHFFFAOYSA-N 459.893 4.242 0 40 JIAB CCOc1ccccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 22352145 RWEIQIGQQSUSQD-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccccc2)cc1 22430048 PBPQPYZQSQLNQO-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 27664412 AYUJYCYFVGSBEE-CKEIUWERSA-N 451.203 4.236 0 40 JIAB Cc1cccc(O[C@H](C)C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)c1C 28228596 FTNYHWKQDZZTAC-NFBKMPQASA-N 451.588 4.440 0 40 JIAB CC(C)CN1C[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O 29955686 VIIYRMITLYRNPG-UTKZUKDTSA-N 458.484 4.292 0 40 JIAB CCN(CC)CCCNC(=O)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 32927019 HARXZBOSLDSAFC-UHFFFAOYSA-N 451.640 4.423 0 40 JIAB CCCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4cc(C)ccc4C)c3c2=O)n1 33281194 RGIWRUAKMSFKAY-UHFFFAOYSA-N 484.560 4.299 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 33311917 POCHVLRKPOOVTL-UHFFFAOYSA-N 487.604 4.233 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cccs5)c(=O)n42)c2ccccc2CC3)c1 33759785 ZTGNLOVLYZJQPL-NLZIUFDSSA-N 456.592 4.389 0 40 JIAB O=C(CN[C@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 33761235 BEJUCPJBWRZGGN-NRFANRHFSA-N 462.015 4.120 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 35374468 ULEDRDXPEYODTR-MBPYSEENSA-N 488.540 4.373 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2ccc(F)cc2)cc1C 35682692 UDSOJJZXKKRCTQ-UHFFFAOYSA-N 479.537 4.277 0 40 JIAB O=C(CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1)Nc1nccs1 36708919 BHDCXEGNJIEDFQ-UHFFFAOYSA-N 461.591 4.423 0 40 JIAB COC(=O)Cn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2cc(Br)ccc21 39556799 ZMVZDLRORPGMKG-OCKHKDLRSA-N 498.402 4.456 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)N[C@@H]1CCOc2ccccc21 39990557 FRVDLTOETHJDET-GOSISDBHSA-N 450.366 4.284 0 40 JIAB CC(C)(C)OC(=O)N1CC=C(n2c(=O)n(CN3CCc4sccc4C3)c3ccccc32)CC1 40122883 DALYJHJUEHLHLA-UHFFFAOYSA-N 466.607 4.362 0 40 JIAB O=C(NC1CCCCC1)N1CCN(C(=O)c2ccccc2-c2ccc(Cn3cccn3)cc2)CC1 48309567 UAQDGEHHQGYZQZ-UHFFFAOYSA-N 471.605 4.399 0 40 JIAB O=C(CNc1cccc(OC[C@H]2CCCO2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 57769941 ZOISNRCPJOTUNV-DHIUTWEWSA-N 452.551 4.181 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2ccsc2c1=O 67216330 SZXIBMRTFBXERV-UHFFFAOYSA-N 479.583 4.282 0 40 JIAB CCOc1ccc2sc(NC(=O)CSc3nc4cc(C)[nH]c4c(=O)n3C(C)C)nc2c1 67236178 XVOGVMUSNGXXKQ-UHFFFAOYSA-N 457.581 4.353 0 40 JIAB CCOc1cc(CNC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)ccc1OC 67261306 OBVFEOYPCMWBOC-UHFFFAOYSA-N 463.925 4.320 0 40 JIAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)[C@H]2CCCC[C@@H]2C(=O)N2CCc3ccccc32)C1 105670536 MRROJARUNWGRBC-HJNYFJLDSA-N 495.023 4.308 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1 146174538 ZWFTZVWLWHCCQO-MTJSOVHGSA-N 492.940 4.396 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)cc1 169113073 AWUFOOUXYOYSQE-UHFFFAOYSA-N 477.586 4.065 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C)C(=O)NCc2ccccc2Cl)cc1 223000561 VPOUXQVPGPWKSJ-LJQANCHMSA-N 466.965 4.461 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223004780 JLVMSEFCPCCPFA-QHCPKHFHSA-N 457.574 4.442 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 223093860 JWCACVRDKVQDQP-UHFFFAOYSA-N 456.593 4.186 0 40 JIAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223457222 ASZWDSNRCBVXPW-RUZDIDTESA-N 484.955 4.127 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1I 223485583 MRCRXSNXXKURSB-RTBURBONSA-N 489.386 4.199 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(COC)c2)S(=O)(=O)c2ccccc2)cc1 223492166 FCSLBKNEQVMUBA-UHFFFAOYSA-N 454.548 4.066 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(C(C)(C)C)cc2)s1 223557827 SNSVOITWSBYSCR-HNNXBMFYSA-N 458.609 4.436 0 40 JIAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 224037243 UANRGPRTYXYJSS-UHFFFAOYSA-N 474.623 4.021 0 40 JIAB Cc1cc(C)c2c(c1)N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1-2 224558238 LUUVIXXBNRBSNP-UHFFFAOYSA-N 470.978 4.328 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2cccc(C(F)(F)F)c2)cc1C(=O)N1CCCC1 224585839 LHTFAMXNUXSYAC-UHFFFAOYSA-N 458.527 4.142 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccccc1Br 224726611 NNIJDXASECZNFP-UHFFFAOYSA-N 473.820 4.008 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c(C)c1 224788484 HQLDKBWZNZNXKT-UHFFFAOYSA-N 497.455 4.116 0 40 JIAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224890202 PVLPWMDPLPEHBY-MRXNPFEDSA-N 480.892 4.431 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC(C)(C)C)cc3)cc2)no1 226052877 XXDAMJOBOISNPC-UHFFFAOYSA-N 484.622 4.432 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 231443428 VECCMFGJZQYFIU-ILBGXUMGSA-N 494.640 4.407 0 40 JIAB Cc1ncsc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257287641 PQWZAQLEJQZTJT-GMAHTHKFSA-N 463.603 4.410 0 40 JIAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCn3cnc4cc(C)c(C)cc43)CC2)cn1 257324131 WNHLOOWAHNAUOD-VWLOTQADSA-N 488.636 4.075 0 40 JIAB COCCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)ccc1C 408625854 UJYSSDAFKGAUCB-UHFFFAOYSA-N 456.589 4.323 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)CC1=O 408637903 ATIDUHIPZRZDIG-BAJOOJPFSA-N 474.557 4.133 0 40 JIAB CC(C)[C@H](C(=O)N1CCCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408682679 LEXXMAWYFUUICY-HYNLWJAYSA-N 456.586 4.306 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)ccc1F 408694762 MLSPLBIBUPMSRY-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 408705687 LJGULEMEDHLNEK-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccccc1 409119148 QYYXUHFZCZKNJG-KRWDZBQOSA-N 485.993 4.236 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(Br)c1OC 409169426 QPCLWUFYRVMMDT-LICLKQGHSA-N 491.363 4.450 0 40 JIAB CC(=C\c1ccccc1)/C=C1/SC(=O)N(CC(=O)Nc2ccccc2N2CCOCC2)C1=O 409209463 FOZFYBGACDWZLT-LKGVNHGVSA-N 463.559 4.145 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2CC)cc1 409354184 ZSDXQSDXWCDXOW-UHFFFAOYSA-N 473.986 4.011 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413345 AKNIXGOEWMIENB-QFIPXVFZSA-N 460.530 4.290 0 40 JIAB Cc1ccc(C(=O)C2CCN(C(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)CC2)cc1 617247226 ONGBAYJONRIUTM-UHFFFAOYSA-N 473.550 4.107 0 40 JIAB Cc1nc(C)c(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)s1 643561437 LQRQRIHXCHSIBU-VWLOTQADSA-N 455.624 4.246 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccccc3OC)Cc3ccccc31)N2C 643577480 MJGUIKMKWBRHBK-RPWUZVMVSA-N 463.622 4.266 0 40 JIAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CC3CCN(C)CC3)C[C@H]2Oc2ccccc2C1=O 643582052 JRZIQJUKWWQBRC-KAYWLYCHSA-N 499.696 4.210 0 40 JIAB CNC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2)cc1Cl 1565525051 ZAWAYPDJXPYHHS-KWMVLACMSA-N 458.002 4.092 0 40 JIAB O=C(CCC1CCCC1)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1 2037905381 VCHZGLLBMSUGMW-UHFFFAOYSA-N 460.590 4.033 0 40 JIAB COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCCCC2)cc(Br)c1O 728160 WJXTWRIYGOCABD-GOSISDBHSA-N 467.360 4.399 0 40 JIAB COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1COc1cccc(C(F)(F)F)c1 2718182 FXDSWGKULBJHJL-LJQANCHMSA-N 484.540 4.222 0 40 JIAB COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)c1 2723482 NURVPRJTVVONRQ-UHFFFAOYSA-N 490.541 4.139 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2nc3ccccc3s2)cc1OC 3332043 RQHNHAZNPLTEDK-UHFFFAOYSA-N 497.554 4.423 0 40 JIAB C[C@@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)N1CCc2ccccc21 3433958 DQZMSWMAZUYHPZ-QGZVFWFLSA-N 467.554 4.103 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)N1CCN(c2ccccc2F)CC1 6183606 NPBRGOXSDGZBPN-UHFFFAOYSA-N 471.529 4.036 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)oc2c1 8612298 OCAJUXMLBALUBD-UHFFFAOYSA-N 476.554 4.483 0 40 JIAB COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4F)ncc3Cl)sc2c1 8613845 CZBKBQWZOHWEEU-UHFFFAOYSA-N 492.941 4.114 0 40 JIAB aggregator CCc1ccc(-c2n[nH]c(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)n2)cc1 9155549 PMEKOECJDYROFP-UHFFFAOYSA-N 475.574 4.312 0 40 JIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cccc(-n4cnnn4)c3)[C@H]2c2cccs2)cc1 9223487 PRENOEJCVYRHKB-OFNKIYASSA-N 458.547 4.155 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9253832 RVGYTACOJOZFST-UHFFFAOYSA-N 479.587 4.129 0 40 JIAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9256401 KBQCEUWEABLMPX-HHHXNRCGSA-N 487.512 4.046 0 40 JIAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)c1 9265180 PNRKXROYGUCFQK-UHFFFAOYSA-N 473.558 4.188 0 40 JIAB COc1cc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9293571 ZAEMLTMWNQZYSP-DQEYMECFSA-N 483.528 4.220 0 40 JIAB COc1ccccc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295319 MCPDZIJKYHKBKT-DHIUTWEWSA-N 491.548 4.403 0 40 JIAB CCCCCCn1nc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc2c1=O 9458600 LVYZNPVACVNJOO-UHFFFAOYSA-N 461.440 4.190 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9467488 PIHCQUYUQPBDTJ-JOCHJYFZSA-N 458.587 4.073 0 40 JIAB COc1cccc([C@H]2OCCn3c(-c4ccc(Cl)cc4Cl)c4c(=O)n(C)c(=O)n(C)c4c32)c1 9483925 UUIQNNWSRCUJBT-JOCHJYFZSA-N 486.355 4.141 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)N[C@](c4ccccc4)(c4ccc(C)c(C)c4)C3=O)n2)cc1OC 9515713 HDACQHAEJVQZLV-MUUNZHRXSA-N 498.539 4.366 0 40 JIAB O=C(Nc1cccc(Cl)c1)Nc1nc(CC(=O)N2CCN(c3ccccc3)CC2)cs1 9573656 WWKCQLCTAMWYLV-UHFFFAOYSA-N 455.971 4.332 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2CC(C)C)cc1 9615078 WPWKJPNYSKTPIY-UHFFFAOYSA-N 453.568 4.299 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)ccc1Cl 9638431 CIHDXKAMQPDAEU-UHFFFAOYSA-N 477.966 4.451 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCCC2)cc1 9641851 CFXKHGIZCMYWHY-JOCHJYFZSA-N 452.986 4.469 0 40 JIAB CC(C)c1ccc(-c2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)s2)cc1 9713021 FQFXWKSWYJIWEN-UHFFFAOYSA-N 471.029 4.303 0 40 JIAB Cc1cccc(-c2nnc(SCCN3C(=O)c4ccccc4S3(=O)=O)n2-c2ccccc2)c1 9791734 NHOGQLMMUNZSEY-UHFFFAOYSA-N 476.583 4.180 0 40 JIAB COc1cc(C(=O)COC(=O)c2ccccc2SCC(=O)N2CCCC2)ccc1OC(F)F 9820468 YCROMYHWYCUVCA-UHFFFAOYSA-N 479.501 4.051 0 40 JIAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(S(=O)(=O)c3ccc(C)cc3)n2)c1 9847055 BDCMRNULVGHNEC-UHFFFAOYSA-N 493.589 4.065 0 40 JIAB COc1cc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)ccc1OCC(C)C 10212903 YJGWGWLQMHADOX-UHFFFAOYSA-N 460.574 4.446 0 40 JIAB COC[C@H](C)n1c(S[C@@H](C)C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 10420172 WVFMMFQQLXJDDY-AIIYXIPSSA-N 455.624 4.170 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)NCCc1c[nH]c2ccccc12 10572577 UZTHGLPFBPPAPI-KRWDZBQOSA-N 467.620 4.118 0 40 JIAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 12711992 QKUACWADKNDIQI-UHFFFAOYSA-N 485.982 4.128 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)cc1 12763209 CFKROLIGVDJGBY-XMMPIXPASA-N 485.581 4.058 0 40 JIAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12763977 NWSIRPRYNGGMQV-UHFFFAOYSA-N 482.455 4.251 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3N2)cc1OC 12847851 OVBUTUCHJIXFNZ-BBRMVZONSA-N 451.405 4.109 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3c(C)nn(Cc4ccccc4Cl)c3C)CC2)cc1 13017021 WOTFIOXOPDXVNK-UHFFFAOYSA-N 483.012 4.047 0 40 JIAB CCOC(=O)c1sc2nc([C@@H](C)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)[nH]c(=O)c2c1C 13031619 YOVLJMZLQGOPIE-GDBMZVCRSA-N 469.563 4.139 0 40 JIAB COc1cccc(NC(=O)c2ccccc2N(C)C(=O)CCC(=O)Nc2cc(OC)cc(OC)c2)c1 13096025 GERJDZUQCJUQIJ-UHFFFAOYSA-N 491.544 4.346 0 40 JIAB COc1ccc(CN(C)Cn2nc(-c3cccs3)n(C[C@H]3CCCO3)c2=S)cc1OC 13102714 VBVWQMBKFATOJZ-QGZVFWFLSA-N 460.625 4.428 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 13150085 JUXXVSVTYFRIRU-HZPDHXFCSA-N 498.523 4.168 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(O)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496452 JGZSNEHVRULRBP-OAQYLSRUSA-N 463.611 4.045 0 40 JIAB Cc1cccc(N2CCN([C@H](c3ccc(F)cc3)c3nnnn3Cc3cccs3)CC2)c1C 13505265 PXEBVFRUXVWDLX-XMMPIXPASA-N 462.598 4.450 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(F)cc2)cc1 13669185 NVHCGOINWPJDOR-UHFFFAOYSA-N 470.566 4.087 0 40 JIAB CCOC(=O)CCc1c(C)n(Cc2ccc(Br)cc2)c2nc3ccccc3n2c1=O 13957710 WSCNBVDEALFVGB-UHFFFAOYSA-N 468.351 4.264 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)Cn1cnc2c(cnn2-c2ccccc2)c1=O 14068138 DECPYIAZCKDSFB-UHFFFAOYSA-N 471.439 4.029 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2Cc2ccccn2)cc1 15320791 LRIWDMQASFWSIR-JOCHJYFZSA-N 478.549 4.151 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 15587591 PNTCWXIULAGQNW-MRXNPFEDSA-N 492.623 4.009 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1Cl 15656562 GKOGTWSOQWMPMO-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB COCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1cc(Br)ccc1OC 16750497 IODOPMCLOIVBGK-NRFANRHFSA-N 472.339 4.135 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)c1OC 17050743 MKRYEUJLKVAPIJ-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB CCN(CC)[C@H](CNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 18019226 UACDSEYVXKREBA-XMMPIXPASA-N 469.582 4.439 0 40 JIAB COc1ccc(CN2C(=O)[C@](NC(=O)c3cccc(C)c3)(C(F)(F)F)N=C2c2ccccc2)cc1 19938876 IQMWHYGVHDIYBJ-VWLOTQADSA-N 481.474 4.481 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(-c2nn3cnnc3s2)c1 20528425 HNQBFNZKCRCDOQ-VMPITWQZSA-N 456.325 4.276 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)Nc1ccccc1 20574114 DUGPEZCVKVBKGV-DEOSSOPVSA-N 463.946 4.258 0 40 JIAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)Nc1ccccc1F 21117784 KSQKDNYMJNLJBI-UHFFFAOYSA-N 455.536 4.263 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC 22519184 FNIIEPTVWXTMJM-LLVKDONJSA-N 495.812 4.307 0 40 JIAB CN(CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 22832919 HSNRKHBGUBPDBK-UHFFFAOYSA-N 472.954 4.243 0 40 JIAB COc1ccc(CN2CCCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)cc1 23245825 DSVGSNSXAYAPKZ-MHZLTWQESA-N 470.569 4.498 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@@H]1CN(Cc2ccccc2Cl)CCO1 23956647 CDJSMAWWEHHZCM-QHCPKHFHSA-N 475.976 4.036 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(COc4ccccc4)n3CCC(C)C)nc2c1 23956734 OISIYXBMXJQDCQ-UHFFFAOYSA-N 493.589 4.219 0 40 JIAB O=C(Nc1ccccc1N1CCCCCC1)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 24771578 SFFOKHAYWNNYNG-UHFFFAOYSA-N 477.577 4.385 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)c1 25035463 OANVZAXSKWLUPR-UHFFFAOYSA-N 487.025 4.235 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)cc1 25157658 BYXADABHVPAQFN-DYESRHJHSA-N 450.988 4.017 0 40 JIAB CN(C)[C@H](CNC(=O)CSc1nnc(-c2ccccc2F)n1-c1ccccc1)Cc1ccccc1 25382512 JZPRDBZWCPUEIO-QFIPXVFZSA-N 489.620 4.455 0 40 JIAB Cc1ccc([C@](O)(CCNC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1 26288736 WKQNXIGJWMDOPL-LHSJRXKWSA-N 453.461 4.137 0 40 JIAB COc1cccc(N2CCN([C@@H](C)C(=O)Nc3ccc(C(=O)Nc4ccccc4OC)cc3)CC2)c1 30963672 UXKKIAOYOYTUFA-FQEVSTJZSA-N 488.588 4.105 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 32116479 PFSMIDVBDMNESN-UHFFFAOYSA-N 474.174 4.443 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Br)cc1)N(CCCN(C)C)C3=O 32593440 GJGVFQNIRDFFJE-HXUWFJFHSA-N 455.352 4.361 0 40 JIAB Cc1nc2c(C(=O)NCCC3=CCCCC3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32615973 LJRLQJIEMIEUAN-GOSISDBHSA-N 484.647 4.448 0 40 JIAB CSCC[C@H](C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 32808634 OIDLCJDRZVEWIA-WSTZPKSXSA-N 482.631 4.298 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccccc1SCC(=O)N1CCCC1 32969303 NPRHLKLPNSTYRN-UHFFFAOYSA-N 479.524 4.131 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1 33660512 OVQMAKPONUTHOL-UHFFFAOYSA-N 451.759 4.351 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33770464 LJDYLDHCAFAHFX-HNNXBMFYSA-N 488.013 4.111 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 33803285 AYKXVPMKZANVES-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5cccs5)CC4)[nH]c(=O)c23)C1 34791665 YBMVMSBNKAAAEB-OAHLLOKOSA-N 470.664 4.155 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399462 UFNKFIJLLSTSDE-INIZCTEOSA-N 486.315 4.087 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cc(C)ccc3n2)c1 41077191 IOUHPYXNCOFMBF-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB COc1ccc(N(CCCC(=O)N(C)Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 44904900 QEEQUNFHDZLVKC-UHFFFAOYSA-N 459.395 4.207 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4ccc5c(c4)OCO5)[C@@H]32)c1 66091743 DNCCLDVZUFKAEB-RTWAWAEBSA-N 459.506 4.149 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 100136320 WFVXIJBRKAUYAT-SUMSUMKASA-N 464.568 4.296 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)c2ccc(Br)cc2)cc1 100623000 HBCMAXVWDVGCAR-CBGDNZLLSA-N 477.424 4.258 0 40 JIAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)c2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)C1 100626510 GCTCTCCGHMRODC-WRHNGFHOSA-N 473.573 4.352 0 40 JIAB O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc(O)c1CN1CC[C@H](c2ccccc2)C1 101373247 WEAHJPGDRJRYGR-NRFANRHFSA-N 480.008 4.311 0 40 JIAB Cc1ccsc1Cn1[nH]cc/c1=N/C(=O)c1cccnc1Sc1ccc2c(c1)OCCO2 103412195 PTVJPHNHPBETJI-QLYXXIJNSA-N 464.572 4.293 0 40 JIAB Cc1nc(S(=O)(=O)CCCS(=O)(=O)c2ccccc2)n([C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1C 109048904 AOVAPDSMHCEHFR-XWUOBKMESA-N 464.653 4.135 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccccc2)cc1OC 222584326 BSWKJCWBQMJSPH-UHFFFAOYSA-N 482.602 4.037 0 40 JIAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1)[C@@H](C)C(=O)NC(C)(C)C 222699247 RATGNFQFLYWZGR-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB COc1ccc(CC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1OC 222939639 CWGKUHCWFRQHBF-UHFFFAOYSA-N 486.977 4.290 0 40 JIAB CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076738 FLAXVXOOCFVYJD-MHZLTWQESA-N 474.601 4.248 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223145696 WYFIBNXCEUOXSP-VWLOTQADSA-N 480.992 4.122 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 224535199 FSZCXUMERCQGMP-XYLCRUHJSA-N 466.559 4.120 0 40 JIAB CSc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224805485 WXSALTIZQLMJNX-UHFFFAOYSA-N 484.643 4.492 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225177580 WGOLAMNQASBSSJ-DJJJIMSYSA-N 489.421 4.433 0 40 JIAB Cc1ccccc1OC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225749865 BYASSSFXMBFDNB-GOSISDBHSA-N 468.600 4.166 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccc(OCc4ccccc4Cl)c3)CC2)cc1 225777974 ZFPYSYXJMWEHLA-UHFFFAOYSA-N 485.005 4.374 0 40 JIAB CN(c1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 225988070 WYBATKGINHRQQM-UHFFFAOYSA-N 498.048 4.052 0 40 JIAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@H](Cc3cccc(C)n3)C2)CC1 257274514 NLJREZXCWAYPFX-HSZRJFAPSA-N 451.586 4.182 0 40 JIAB CC(C)c1noc(CCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1 257288975 PWMANPURIUOFOV-FEDNAFIGSA-N 497.592 4.281 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1OC 408568851 UZZLWCSULKGNJK-SDNWHVSQSA-N 490.556 4.345 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@@H]21 408638105 BEYVMAIIVCWNFU-FLBJFFONSA-N 478.932 4.000 0 40 JIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408645232 UJAWQORMLNFMMG-OAHLLOKOSA-N 460.873 4.099 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1C 408704087 XJQGURQKMDELLA-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB O=C(CSc1nc(O)cc(=O)n1-c1ccccc1F)NC(c1ccccc1)c1ccccc1 408893709 GXFOHQSJTGIWPT-UHFFFAOYSA-N 461.518 4.075 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)(C)C)cc2)CC1 409263964 IVDWVFRSXYFLCB-UHFFFAOYSA-N 478.058 4.007 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)cc1C 409331812 OCDXRHNTAFAHBE-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(Cl)c1O 409353864 TUBAUCWCAIQRSR-YVLHZVERSA-N 462.911 4.128 0 40 JIAB COC(=O)C[C@H](c1ccc(F)c(F)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524734831 QUZRWHKAUDQVAP-DXPJPUQTSA-N 499.466 4.302 0 40 JIAB Cc1cc(C)nc(Nc2cc(C)nc([C@H]3CCCCN3C(=O)/C=C/c3c(C)nn(C)c3C)n2)n1 585291511 DBHSQXJTQQZKOL-RQWLHQTBSA-N 460.586 4.053 0 40 JIAB CC[C@H](C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCN(C)CC2)CC1)c1ccccc1 2037905529 XQMLLUQVNPVUCO-SANMLTNESA-N 477.649 4.032 0 40 JIAB CC(=O)N1CCCCCCCN(CC(=O)N2CCCC[C@H]2CN2CCCC2)Cc2ccccc21 2037932445 YDLNZNAHTYOQGJ-SANMLTNESA-N 468.686 4.283 0 40 JIAB CCn1c(CNc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 650922 WYEKVDFUIGEDOM-UHFFFAOYSA-N 461.975 4.312 0 40 JIAB O=C(NCCc1ccccc1)c1cc2cc(Br)cc(Br)c2oc1=O 868242 NZZUJGFGKQTEDC-UHFFFAOYSA-N 451.114 4.291 0 40 JIAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)c(C)c1 885003 WHIIVQKVJRHZNH-UHFFFAOYSA-N 478.662 4.293 0 40 JIAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCC(=O)c3ccccc3)c1)C2=O 1095050 RYIHQNFTWQXQKE-UHFFFAOYSA-N 450.450 4.384 0 40 JIAB biogenic COc1cc(-c2nc(C(=O)NC[C@H]3CCCO3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2120740 UNOZKAJTQWGIOS-MRXNPFEDSA-N 461.518 4.318 0 40 JIAB biogenic CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Br)c2)C1=O 2126133 YLIGSTZPHKJIQZ-UGKGYDQZSA-N 452.352 4.025 0 40 JIAB biogenic COC(=O)CCc1sc(NC(=O)CSc2nc(C)cc(C)n2)nc1-c1ccc(OC)cc1 2141321 HMMNPULYIWKSJT-UHFFFAOYSA-N 472.592 4.062 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCCC(=O)O)nn32)cc1 2245860 DCZOGNKBUKFZBT-IBGZPJMESA-N 467.913 4.190 0 40 JIAB COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC(=O)[C@H]4CCCC[C@H]43)c2n1 2792207 CXUYXNNNFDSDTE-MAUKXSAKSA-N 454.477 4.316 0 40 JIAB COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 3242063 PEPCFYOBFUEIQJ-UHFFFAOYSA-N 454.482 4.162 0 40 JIAB CCc1nc2ccccc2c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C 3620816 VAXNJGBBURAUGJ-UHFFFAOYSA-N 452.308 4.233 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1 4022979 GPYJSDWMNPHNNT-WZONZLPQSA-N 496.626 4.224 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OC)c1OC 4302401 DKQYRDBSRIWANN-QFIPXVFZSA-N 450.535 4.087 0 40 JIAB COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1 4313035 AYDKMIFERDAQSJ-UHFFFAOYSA-N 454.530 4.033 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC 8582624 XTQIGSRWVUVVCN-UHFFFAOYSA-N 480.565 4.031 0 40 JIAB COC(=O)c1c(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2OC)sc(C)c1C 8682518 YYEOWAPNRSYDNJ-FRPAHBMMSA-N 486.634 4.467 0 40 JIAB O=C(NC1CC1)[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 8754685 ZHKZPOSTNWYCHI-NQIIRXRSSA-N 469.994 4.341 0 40 JIAB CCOC(=O)N[C@H]1Cc2ccccc2[C@H]1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 8762179 RVIREDORLMXCKF-RBUKOAKNSA-N 468.907 4.288 0 40 JIAB CCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1 8916293 AUPATGMDMNKTBE-UHFFFAOYSA-N 484.028 4.018 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2N)c1 8923935 ORRVBHIAQHQUKI-MRXNPFEDSA-N 467.595 4.190 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8965493 MDMNURBSBBIZRK-UHFFFAOYSA-N 463.584 4.320 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 8985683 QCGAOIQCIWMKQD-QFIPXVFZSA-N 473.573 4.134 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 9120742 GCMHYPUOJYPRTG-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB COc1cccc(N2C(SCc3c(Cl)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 9344572 OCJQBJPNTQLZLB-MSOLQXFVSA-N 457.404 4.277 0 40 JIAB CC(=O)c1sc(-c2ccc(OCC(=O)Nc3ccc(N4CCOCC4)cc3)cc2)nc1C 9368188 HPWBWNQZSBURRR-UHFFFAOYSA-N 451.548 4.175 0 40 JIAB COc1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)ccc1OCc1ccccc1 9477514 NNNKZXLTNGZWPH-UHFFFAOYSA-N 457.530 4.395 0 40 JIAB Cc1c(Cl)cccc1N1CCCn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519195 BZQAAHUPPOLSAQ-UHFFFAOYSA-N 463.969 4.033 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)c1 9640754 ZMRQEDXBNUFFAK-OAQYLSRUSA-N 492.557 4.066 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1cccc(C)c1 9725955 GCFZMDJTTPKRAM-UHFFFAOYSA-N 493.633 4.303 0 40 JIAB Cc1cc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)ccc1Br 9828731 WABLGBMLUOAQPJ-UHFFFAOYSA-N 466.382 4.196 0 40 JIAB O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1 9844696 UAWGFFHPRMOSFT-UHFFFAOYSA-N 481.961 4.335 0 40 JIAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2Cl)c1 9974263 WLZZOVPACKNTST-FGZHOGPDSA-N 495.915 4.431 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 10448731 DJDGDOWMUPOYRM-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)c4c(F)cccc4F)ncnc32)c(C)c1 11027621 SZTYMWJLMAFZFD-UHFFFAOYSA-N 459.460 4.457 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccc(C)cc2)OC3=O)c1 11689844 LJLKDANDBMPXJR-QHCPKHFHSA-N 473.481 4.275 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(C(=O)c2nccn2C)cc1 12506863 SOOGKGLLULUIGN-UHFFFAOYSA-N 462.731 4.393 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cc(Cl)ccc1N1CCOCC1 12549656 VPCBDWWYLLTFMH-UHFFFAOYSA-N 477.948 4.345 0 40 JIAB CN(C)[C@@H](CNC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1)c1ccccc1 12556795 YFAYVKCDKDKWPG-IBGZPJMESA-N 459.413 4.350 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)cc1 12604964 PPDXRPLRINYFCE-XMMPIXPASA-N 481.618 4.146 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)C[C@@H](C)O1 12695124 YBVQLLXOECECHF-BGYRXZFFSA-N 464.587 4.004 0 40 JIAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCCO2 12756989 SEQQGVJUPPKERM-HSZRJFAPSA-N 493.025 4.025 0 40 JIAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1 12845074 OKBRBFCYDSCOKJ-UHFFFAOYSA-N 494.598 4.302 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)C[C@@H](C)O1 12902130 RQRRAJDUWITDPB-ZRZAMGCNSA-N 492.641 4.370 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(OC)cc2)n1 12979312 YETPZVNRGNZRHV-UHFFFAOYSA-N 468.966 4.300 0 40 JIAB COc1cccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13028525 PIDNLZMDUWKYHM-NDEPHWFRSA-N 497.599 4.269 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)N(CC(C)C)CC(C)C 13037940 DPTPIGNQAVRDOC-UHFFFAOYSA-N 494.588 4.179 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506828 OGUBZMXGGWMHHA-VWLOTQADSA-N 459.546 4.151 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ncoc1-c1ccc(Cl)cc1 13565446 ZOPIRZCIDRIMMN-UHFFFAOYSA-N 457.895 4.319 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3c2c(=O)n(-c2ccccc2)c2ccccc32)cc(OC)c1OC 13567778 NSTZRKYKESXYAI-LJQANCHMSA-N 457.482 4.458 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679216 DALBPCIJQSYJOX-INIZCTEOSA-N 471.406 4.491 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)c3ccc(C(F)(F)F)nc3O)n2)cc1 14077256 LEZWIKRIVYKWFO-UHFFFAOYSA-N 450.417 4.007 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1 14155133 DMAWCYDAIXHSPG-UHFFFAOYSA-N 452.532 4.071 0 40 JIAB COc1ccc(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@@]23C(=O)Nc2ccc(Br)cc23)cc1 15972658 CYFYLSKKHIEEQC-BVZALQNUSA-N 472.383 4.268 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16035219 ZFIHZNNPTQHUGB-YAOOYPAMSA-N 492.531 4.296 0 40 JIAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OCC 16806398 SRUOYLPFGXVLAI-QHCPKHFHSA-N 451.519 4.298 0 40 JIAB CN(c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 19937880 ZJRLFLCHDZJGLI-XMMPIXPASA-N 450.560 4.084 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1Cl 20006153 BBZDKVMNVIEENF-FQEVSTJZSA-N 462.930 4.016 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c1=O)NCC2 20132680 QTPPHGFAQLRXIZ-DEOSSOPVSA-N 487.581 4.316 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(C)cc2)cc1 20239495 KKMCNCSJWDTHPS-UHFFFAOYSA-N 484.643 4.498 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 20455332 QGEYOTQFMJSAHE-UHFFFAOYSA-N 478.058 4.362 0 40 JIAB O=c1c(-c2ccccc2)coc2cc(OCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc12 20591610 ZVAJZINEUKPXEX-UHFFFAOYSA-N 484.552 4.385 0 40 JIAB biogenic CC[C@@H](Sc1nc(Nc2cc(OC)cc(OC)c2)c2ccccc2n1)C(=O)NCCCOC 20646063 ZMSQQRUKRYWLNR-OAQYLSRUSA-N 470.595 4.414 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(C)cc3)no2)c(=O)c2ccc(C)nc21 21655313 WQBKGSSKKGPXJH-UHFFFAOYSA-N 481.512 4.378 0 40 JIAB COc1cccc(CN(C(=O)CSc2nc(C)cc(N)n2)C23CC4CC(CC(C4)C2)C3)c1 22090324 WVLSXWXNXLAPNI-UHFFFAOYSA-N 452.624 4.466 0 40 JIAB COc1cc(C(=O)Nc2cccc(F)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253406 SHGOLIKFSLWNQH-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)c(Cl)cc12 25122091 WJRSMFFCAZUCGS-SFHVURJKSA-N 455.894 4.269 0 40 JIAB CN(CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 26228955 WKIIORFIGJYSNH-JOCHJYFZSA-N 456.571 4.235 0 40 JIAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 26366542 WQVPVJGZFPWLKP-KBPBESRZSA-N 452.363 4.154 0 40 JIAB O=C(Cc1csc(-c2cccs2)n1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 29488218 LBSZRKCECWWHEL-UHFFFAOYSA-N 459.574 4.124 0 40 JIAB COC(=O)c1cccc(NC(=O)Cn2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)c1 32727469 HVQCNEMHKMJGHJ-UHFFFAOYSA-N 498.358 4.313 0 40 JIAB Cc1ccc(NC(=O)Nc2ccc3c(c2)OCCO3)cc1OCc1cc(=O)n2cccc(C)c2n1 33067953 NCRVOTNEYFTFQV-UHFFFAOYSA-N 472.501 4.306 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3ccc(C)cc3n2)cc1 33068025 ZYTXCNDIVJMIMQ-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)C2CCCCC2)cc1Cl 33383362 NFXKUMKOXWFYRO-UHFFFAOYSA-N 454.951 4.450 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 33729025 WLRZXPZFTYITKY-GOSISDBHSA-N 481.622 4.074 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(OC)cc2)nc1O 35377954 BMRFMGDXOZZODC-SFHVURJKSA-N 467.551 4.111 0 40 JIAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c[nH]c2c1 36359678 HTYDICKDNDACSX-QHCPKHFHSA-N 468.985 4.359 0 40 JIAB O=C(CCSc1ccc(C(F)(F)F)cn1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 40025056 SNVRVNXMYHZSQW-UHFFFAOYSA-N 459.515 4.006 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44874496 RZGNYVQRYZTTHH-IBGZPJMESA-N 478.058 4.105 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccc(OC)c(OC)c2)c1 57222801 DZMMJFPZLJDMBZ-UHFFFAOYSA-N 489.572 4.065 0 40 JIAB COc1cc(OC)cc(-c2noc(C[C@@H](c3ccccc3)N3C(=O)c4ccccc4C3=O)n2)c1 57354836 WUPSWHIKPRPODM-QFIPXVFZSA-N 455.470 4.334 0 40 JIAB CC(C)COC(=O)N1CCCN(C(=O)c2cnn(-c3cccc(Cl)c3)c2C(F)(F)F)CC1 60345102 RVPCYYJGHVFJEC-UHFFFAOYSA-N 472.895 4.485 0 40 JIAB CCCCCN1N=C(C)[C@@H](C(=O)c2ccc(C(=O)[C@@H]3C(=O)N(CCCCC)N=C3C)cc2)C1=O 100115863 CNQMTXVWJLZNIF-SZPZYZBQSA-N 466.582 4.101 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 101129899 BWFLKAYZLZOWIC-VXNXHJTFSA-N 474.488 4.362 0 40 JIAB Cc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2cccc(Br)c2)c1 101298351 NNUBNUSRSPLTKM-GOSISDBHSA-N 453.296 4.190 0 40 JIAB O=C(O)CCC(=O)Nc1ccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1 113481882 DAKAOTXYVFLWJE-MRXNPFEDSA-N 467.330 4.221 0 40 JIAB CCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 113936326 GXTHPQUQWCEDAE-UHFFFAOYSA-N 454.548 4.344 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 118928136 MWUBEKFSCVGPKW-NFQRHVMCSA-N 462.627 4.316 0 40 JIAB CCOC(=O)c1cc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)ccc1Cl 223223490 AVSYGFAIYQUBCT-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224067148 ACFBXNBHBHSMJJ-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB COc1ccccc1OC[C@H](C)NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 224147052 ZQPGBPWVMBDIHC-NRFANRHFSA-N 496.629 4.476 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2C)cc1OC 224557195 GQMJULTWWACULB-IGCAKMCNSA-N 480.586 4.428 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2cccc(CN3CCCC3)c2)cc1C(=O)N1CCCCC1 224621059 QXWGLKIDCVOQCE-UHFFFAOYSA-N 487.691 4.109 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 224845449 KDLHYIIKOHSODC-SFHVURJKSA-N 454.542 4.353 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1Br 224870840 HPMKDTTVVBQXHB-MRXNPFEDSA-N 479.390 4.473 0 40 JIAB CC[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224890310 YMSLIJLRSCXLGH-OAHLLOKOSA-N 480.892 4.431 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)ccc1OC 225286088 WQQBSXUKSCOKDF-FCHUYYIVSA-N 468.604 4.222 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225403726 CBDGGDDUNQHIKL-PMACEKPBSA-N 456.583 4.195 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 225544508 NANPLKQJGXIDKI-QGZVFWFLSA-N 463.965 4.395 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 225548002 JYTAZLBLVHYLDY-UHFFFAOYSA-N 460.762 4.430 0 40 JIAB COc1cccc(N(CC(=O)Nc2nnc(SCC(C)C)s2)S(=O)(=O)c2ccccc2)c1 225705893 PFQNZGDMLOICTL-UHFFFAOYSA-N 492.648 4.129 0 40 JIAB CCOc1ccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225749745 OEENHIJAZVONFN-UHFFFAOYSA-N 482.627 4.421 0 40 JIAB O=C(Nc1ccc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)cc1)[C@H]1CC=CC[C@H]1C(=O)O 245241211 YYCRUXPJEFBLHB-ZCNNSNEGSA-N 484.961 4.370 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@]3(C)[C@@H]2CCCCN3C(C)=O)cc1NCc1ccncc1 257226123 FJFIKFBWRBYALF-AHWVRZQESA-N 450.583 4.098 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 260760900 CAVZVESTJNCZLT-AREMUKBSSA-N 466.603 4.456 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 260772902 XHQSYSMGJGUREH-LAUBAEHRSA-N 478.998 4.066 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 408547935 ORNRYKYJUAZHKX-UHFFFAOYSA-N 467.827 4.321 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2SC)C1 408586337 BFBJYYJUDVJXNK-AWEZNQCLSA-N 455.001 4.110 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 408610413 QPBMAAQQJYHFRG-UHFFFAOYSA-N 472.485 4.067 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408639842 HHDRHMOHBIXPFC-NZILNVENSA-N 488.584 4.496 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1 408657457 UGOCZTWMEHWOSH-FJVDXWGQSA-N 488.971 4.330 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c(C)c1 408661821 CWDHULALLYVKCD-UHFFFAOYSA-N 468.550 4.407 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408663885 PBHHYHKTZWRWAD-CUHUQNRHSA-N 474.557 4.309 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 409132427 ZUJIGJNOLLXJRT-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc21 409358445 UEBJIAZUYMPOTN-FBHDLOMBSA-N 463.515 4.455 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@@H](C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)C1 510806265 HXXKVKNGUKRMSC-LJQANCHMSA-N 471.536 4.351 0 40 JIAB CCc1c(C)nn(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)cc2)c1C 585266507 AWSYSUAZBAMNKZ-UHFFFAOYSA-N 451.470 4.189 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)cc1OC 2037905341 KHGBOJGTBCCRNR-MUUNZHRXSA-N 480.605 4.408 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c(C(C)(C)C)c1 958621 VABZMKDWCSCXOC-UHFFFAOYSA-N 457.552 4.407 0 40 JIAB COc1cccc(C(=O)COC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)c1 987587 TYXZRXIWXZJRBT-UHFFFAOYSA-N 491.110 4.331 0 40 JIAB O=C(Cn1c2ccc(F)cc2c2nc3n(c(=O)c21)CCS3)Nc1cccc(C(F)(F)F)c1 1430260 VBMJCCLLLKSZJG-UHFFFAOYSA-N 462.428 4.254 0 40 JIAB COc1cccc(-n2c(N)c(C(=O)NCCc3ccc(OC)c(OC)c3)c3nc4ccccc4nc32)c1 2286536 YFLKTTHXQDWTTG-UHFFFAOYSA-N 497.555 4.154 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(Cc3ccc(OC)cc3)c3nc4ccccc4nc23)cc1 2291834 BXZJTNKZRBWVAM-UHFFFAOYSA-N 467.529 4.162 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2cccc(C)c2)cc1 3350851 UJQUMMKKJOWWNV-UHFFFAOYSA-N 485.569 4.329 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3F)c(=O)n2[C@@H]1c1ccccc1 8431725 VAKBEGVZMMJMDT-CUPKDKKMSA-N 484.552 4.075 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c2n1 8687761 ZEYJCCORDUBLIM-UHFFFAOYSA-N 468.362 4.118 0 40 JIAB Cc1sc2nc(CSCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)[nH]c(=O)c2c1C 8862433 JQYZHHVQHKEJDE-KRWDZBQOSA-N 485.631 4.360 0 40 JIAB O=C(/C=C/c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 8882104 QJHVVSSXGWXPKP-DHZHZOJOSA-N 470.572 4.213 0 40 JIAB O=C(CN1CCC(NC(=O)c2cn(-c3ccccc3)nc2-c2cccs2)CC1)Nc1ccccc1 8988179 CQYWWJDTNZZBQR-UHFFFAOYSA-N 485.613 4.434 0 40 JIAB COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 9065121 CWIWSMNVZWIKOE-QHCPKHFHSA-N 459.571 4.222 0 40 JIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9130279 LGTINCULPSAMSP-UHFFFAOYSA-N 472.350 4.271 0 40 JIAB Cc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 9199006 KNTVTEOBYXSYHY-UHFFFAOYSA-N 465.316 4.304 0 40 JIAB COc1ccccc1OCCSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 9289742 GRTZLZSLGZPRCJ-UHFFFAOYSA-N 467.378 4.483 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(N(C)C)cc3)n2Cc2ccco2)c1 9309073 ZMWGZTGYLINZLR-UHFFFAOYSA-N 463.563 4.392 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2c(C)noc2C)ccc1N1CCCCC1 9319616 DCIXHMPARWZRKJ-UHFFFAOYSA-N 498.605 4.272 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9364136 UQMSZODXRLAZLX-IAGOWNOFSA-N 475.661 4.165 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)c1 9411774 ZVJIFKPVERBGFO-UHFFFAOYSA-N 477.966 4.451 0 40 JIAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 9427384 YLHBRPGTSYGMEO-CHWSQXEVSA-N 480.011 4.308 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccc(C)cc3)n2)cc1OCC 9442870 NUQFQWBRWZKEHL-UHFFFAOYSA-N 454.548 4.389 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc2c1CC(C)(C)NC2(C)C 9464890 WLZWFWRBIJAKKB-UHFFFAOYSA-N 497.617 4.290 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)c2cc3c(C)nn(Cc4ccc(Cl)cc4)c3s2)c2ccccc2O1 9494904 PYQKJQJKXPCCDD-HXUWFJFHSA-N 480.977 4.262 0 40 JIAB COc1ccc(CCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc1OC 9545468 QKUJWFLYRKSBPJ-UHFFFAOYSA-N 490.622 4.237 0 40 JIAB Cc1oc(C)c(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1C 9550381 POIFVCHRHMNGDU-UHFFFAOYSA-N 456.520 4.419 0 40 JIAB COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(C(F)(F)F)cc4)nn23)cc1 9578649 FOTSSAKSPBOLJI-UHFFFAOYSA-N 487.507 4.417 0 40 JIAB CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)c1nc2ccccc2[nH]1 9613422 VQSKONQVMZCHQA-ZEQRLZLVSA-N 498.608 4.381 0 40 JIAB C[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O 9634816 DFZADLDWXJBZOF-NSPYISDASA-N 484.272 4.262 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnnn2-c2ccc(C)cc2)cc1 9664821 HUKVEJXFRBEUSB-UHFFFAOYSA-N 451.577 4.366 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)NCCSc1ccc(Br)cc1 9791648 NHUSELKITIUPOF-UHFFFAOYSA-N 450.402 4.438 0 40 JIAB O=c1c(Cl)c(N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1 9847416 DHXFZWHDUSHRNN-OAHLLOKOSA-N 478.858 4.412 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3ccccc32)c1 9857104 WIVSEWJYBSHXFK-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1C 9974270 IADNMJGYUCMYIB-CQSZACIVSA-N 457.379 4.350 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc(N5CCOCC5)cc4)o3)cc2C1 10037695 CNLCLEBMGZMEJP-OAHLLOKOSA-N 470.620 4.490 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(OC)cc3)cc2)cc1 11609225 JPOQZKBKVYYAFC-QGZVFWFLSA-N 470.547 4.301 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c(c2=O)SCC3)c1 12140624 AAJNEAORTUPXOK-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB COCCNC(=O)c1ccc(Cn2c(SCc3cccc(C)c3)nc3ccccc3c2=O)cc1 12414615 UDWOIWVSYVZASB-UHFFFAOYSA-N 473.598 4.422 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1OC 12461786 GOURHLFJXZQHFL-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB O=S(=O)(c1ccc(Oc2ccc(Br)cc2Br)nc1)N1CCCC1 12595953 GYSHXQYEBTUPMX-UHFFFAOYSA-N 462.163 4.183 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1 12602176 RVNWYCQKIPZJHW-KDURUIRLSA-N 474.561 4.072 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 13062951 FBMXTLRXNBTMSR-UHFFFAOYSA-N 488.569 4.473 0 40 JIAB O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1cccc(S(=O)(=O)N2CCCCCC2)c1 13112801 LLAFQXLSKGUMCH-UHFFFAOYSA-N 467.543 4.066 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1 13506280 FNMDAZYRFSIHTE-VWLOTQADSA-N 491.613 4.320 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 13674623 VVOMBDVFGWVFHP-UHFFFAOYSA-N 458.624 4.321 0 40 JIAB Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(-n3nccc3C)cc2)CC1 14135915 WLXZKWDFUDEVKO-UHFFFAOYSA-N 494.661 4.242 0 40 JIAB O=C(Cn1c(CN2CCCCC2)nc2scc(-c3cccs3)c2c1=O)N1CCCCC1 14142415 FZWBPZHVDOOJFQ-UHFFFAOYSA-N 456.637 4.185 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(Cl)c(Cl)c1 14233279 FUBDUWKXKSAHDE-UKRRQHHQSA-N 466.390 4.032 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2s1 14275679 YSEGVINWSOAEOO-UHFFFAOYSA-N 493.408 4.461 0 40 JIAB Cc1oc(-c2ccccc2)nc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N(C)C 14912477 VDQVSHCHZSLKKR-UHFFFAOYSA-N 468.579 4.143 0 40 JIAB C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)N(Cc3ccccc3)c3ccccc3)c(Cl)c2)C1=O 15858467 KCHUKAIEYBWBFX-QGZVFWFLSA-N 468.962 4.500 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccc(F)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1OC 16841290 LRFIBRMLTMOEGV-UHFFFAOYSA-N 486.503 4.195 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)cc1 16902769 SUEYAGGRXJJJGN-UXHICEINSA-N 459.521 4.444 0 40 JIAB COc1cccc(-c2cc(O)nc(SCc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)c1 16960560 KIIWIQJIEVUBIQ-UHFFFAOYSA-N 482.518 4.226 0 40 JIAB Cc1cc(C(=O)COC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c(C)n1Cc1ccc(F)cc1 17152590 UWQVVJDUYUQGCL-UHFFFAOYSA-N 487.487 4.175 0 40 JIAB COc1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc23)cc1OC 17246684 QVWYCFHDJWLDQX-QZTJIDSGSA-N 497.617 4.025 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 17297291 DQMURGBZIZJOQD-UHFFFAOYSA-N 470.547 4.427 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccc(Cl)cc1 20019747 JGAWCZUWJHTLKQ-GOSISDBHSA-N 472.994 4.417 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 20048704 HQKTXJSVBQVIMI-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB CCc1cc([C@@H](c2cccc(F)c2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 20218747 ZMPMBLFBCHYUHG-XMMPIXPASA-N 467.610 4.401 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(OC)c3)cc2)cc1 20493058 AHJXXJBCISTZSF-QGZVFWFLSA-N 470.547 4.301 0 40 JIAB COc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 20495453 NRKMNKMOXONYHI-DEOSSOPVSA-N 450.560 4.084 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528995 AUQRAEHSFNVTRU-MDWZMJQESA-N 471.557 4.318 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)CCc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C)C5)CC2)c1 21882443 LEOANPFXRLVAMA-QGZVFWFLSA-N 464.635 4.008 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)cc1C 22268420 XKRHYHRZWNKVSP-OAQYLSRUSA-N 474.529 4.200 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccc(-c3ccccc3)cc2)CC1 22799537 HLILUKJFYCPRAD-UHFFFAOYSA-N 456.590 4.165 0 40 JIAB O=C(Nc1ccc(Cl)cc1C(F)(F)F)C1CCN(S(=O)(=O)c2cccs2)CC1 24606203 ICEFXXROOCIWCE-UHFFFAOYSA-N 452.907 4.460 0 40 JIAB Cc1ccc(C)c(SCc2nc3sc(C(=O)N4CCN(C(=O)C(C)C)CC4)c(C)c3c(=O)[nH]2)c1 25280661 ZGXZMZMCTZGKGW-UHFFFAOYSA-N 498.674 4.143 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCc2ccccc2C1 26109966 IBRBSCQWCSRZCS-IBGZPJMESA-N 467.418 4.120 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1C 32560069 FEEBMXYVDNGAPF-SFHVURJKSA-N 454.552 4.001 0 40 JIAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)no1 32738117 JEQXCHFUPVOJQV-ZDUSSCGKSA-N 456.490 4.301 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)c3sccc3S(=O)(=O)N3CCCC3)c2cc1Cl 32901771 YEFCPTPZYNSVKQ-UHFFFAOYSA-N 481.979 4.212 0 40 JIAB Cc1ccc(NC(=O)Cn2c([C@@H](C)Oc3ccccc3)nc3ccccc32)cc1S(=O)(=O)N(C)C 32957901 CMFYNIVRIXAGJL-LJQANCHMSA-N 492.601 4.374 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 33937048 PHURPRBZQVOMSN-QPPBQGQZSA-N 476.581 4.057 0 40 JIAB CN1C(=O)/C(=C/c2cn(CCOc3ccccc3F)c3ccc(Br)cc23)NC1=S 39556562 ANVBOCICKKIVEF-YVLHZVERSA-N 474.355 4.309 0 40 JIAB O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2cc(=O)n3cc(Cl)ccc3n2)s1 41089484 UAGDGYMJCNVISV-UHFFFAOYSA-N 462.919 4.275 0 40 JIAB CC(C)c1ccc(-c2ccc(=O)n(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2)cc1 41253385 JLRKUDVDLUPEOY-UHFFFAOYSA-N 464.997 4.426 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(C)c2C)nc1O 44803246 ZBEHHAGZWPEURT-OAHLLOKOSA-N 451.552 4.247 0 40 JIAB COC(=O)c1nc(NC(=O)CC[C@@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1Cl 79478478 DIVVICQHHKFEJA-INIZCTEOSA-N 498.948 4.369 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc(OC)c1OC 96115045 QTVVIOJUMPIOKO-OFVILXPXSA-N 473.481 4.350 0 40 JIAB biogenic CC(=O)[C@H]1[C@@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12 100860019 STPVGLDMDGOINM-RMZSPBQQSA-N 490.968 4.188 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(OC)cc3)n2CC)cc1 108907507 UWDIZULKHDWJIH-MRXNPFEDSA-N 467.595 4.091 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(OC)cc3)n2CC)cc1 108907511 UWDIZULKHDWJIH-INIZCTEOSA-N 467.595 4.091 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C 108986219 AJTWAXCAOZBDMB-CQSZACIVSA-N 492.432 4.064 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2cccc(Cl)c2)cc1 139974374 WXSNAHVNLPLPOX-UHFFFAOYSA-N 456.995 4.498 0 40 JIAB [N-]=[N+]=NCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 147570900 FJQLLGFUUOOYKS-UHFFFAOYSA-N 458.430 4.096 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222487859 SQVHEPZGFMUUSA-DEOSSOPVSA-N 493.003 4.430 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1C 223843831 LIICKHFCSHSEOK-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Oc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025077 FVIULSQSNVRETL-DNQXCXABSA-N 456.527 4.484 0 40 JIAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 224199318 MURLZKONVKOVDJ-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2Cl)cc1 224411255 SQQCLTHCQCUEJO-UHFFFAOYSA-N 462.930 4.397 0 40 JIAB CC(C)Sc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 224534931 AFBRLAHDYKLMHN-VIFPVBQESA-N 469.441 4.139 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(C)cn2)cc1 225207918 QHXMUIWVSJITAR-IZZNHLLZSA-N 498.612 4.338 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)c1 225251824 CUOZJZNQSIKILE-SFHVURJKSA-N 486.977 4.327 0 40 JIAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccc(C)cc3)n2)c1 225856631 SCYLFEPWXTZWAS-STZFKDTASA-N 474.542 4.202 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@H]23)cc1 226778269 DVOGOCFWCLXQJE-LTGKAUERSA-N 474.607 4.423 0 40 JIAB CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1cccc(C)c1 255935679 XDRFZLNORGENTC-UHFFFAOYSA-N 455.609 4.043 0 40 JIAB Cc1nc(N(C)C)cc([C@]2(C)CCCN(C(=O)c3ccc(C)c(NCc4ccccn4)c3)C2)n1 257215104 COSHEVUCKUMOGK-HHHXNRCGSA-N 458.610 4.360 0 40 JIAB CCc1nccn1CC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 257284516 PCYRXTJICDICHN-GOSISDBHSA-N 452.990 4.028 0 40 JIAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 257319418 VSJMIKWPTRDPQW-NOZRDPDXSA-N 451.954 4.428 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 260853105 UZBSMHSCHHQOBU-IBGZPJMESA-N 482.602 4.204 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)cc1 408660627 BKNQCKJDDGTIQP-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408661928 WLRLIADWHKAKSJ-HIFRSBDPSA-N 479.758 4.194 0 40 JIAB COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl 408666103 NUCDOCBKMRJINB-UHFFFAOYSA-N 483.746 4.402 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1C 408667125 QDBSGSZDQVLPOB-BVZTZJLFSA-N 474.557 4.188 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2)CC1=O 408667767 KQPPGWJAVCUNBZ-GOSISDBHSA-N 487.394 4.417 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@@H]2C1 408674077 YIIALVUYBDQRIT-GIYDNNGJSA-N 480.948 4.224 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccccc3C(=O)Nc3ccc(I)cc3)C(=O)[C@H]2C1 408676436 DBTUFKIPYRQOQY-AEFFLSMTSA-N 486.309 4.389 0 40 JIAB CC[C@H](Oc1ccccc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408695224 OHCBCRAUPCMBCO-QHCPKHFHSA-N 462.546 4.472 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409155704 MINQOZJPBFIIHE-OAQYLSRUSA-N 467.595 4.165 0 40 JIAB COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC 409167483 MKHHYJAZFHQWDU-RIYZIHGNSA-N 484.677 4.059 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OCC 409340980 BRSYWSNBPAYIFQ-HAHDFKILSA-N 480.586 4.495 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)cc1S(=O)(=O)Nc1ccccc1 515629447 AQDKWIZINPPDGB-UHFFFAOYSA-N 493.566 4.316 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OCCn1ccnc1 585270078 BNIWBJPGRYXXKU-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB CC(C)CC(=O)Nc1cccc(CNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 620332003 NKZUPXNKWLKHEH-VWLOTQADSA-N 483.568 4.195 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2Cc2cccc(c2)C1 643579938 LWKATPWDORVWFH-SANMLTNESA-N 494.632 4.224 0 40 JIAB Cc1ncsc1C(=O)N1CCC2(CCCCOCCN(C)C(=O)c3ccccc3OC2)CC1 643580255 SHCGISYLKZLJOW-UHFFFAOYSA-N 471.623 4.025 0 40 JIAB C[C@@H](O)CNc1nc2ccccc2n1Cc1ccc(Cn2c(NC[C@@H](C)O)nc3ccccc32)cc1 656858637 OBPYEUNYJSZYMX-WOJBJXKFSA-N 484.604 4.068 0 40 JIAB COC(=O)c1cc(C)nc2nc(SCc3csc(CCc4ccccc4)n3)nc(O)c12 1652622157 MHISKGIXWYEXDD-UHFFFAOYSA-N 452.561 4.359 0 40 JIAB O=C(CN1C[C@@H](c2cccc(F)c2)[C@@]2(CCCC(=O)N2)C1)NC(c1ccccc1)c1ccccc1 2037843730 GIXWNCNCRDEGJC-ABYGYWHVSA-N 471.576 4.170 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 884245 CJEFKPSLNTYCPQ-QFIPXVFZSA-N 465.619 4.209 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913579 IFVDWWVBEVADTI-UHFFFAOYSA-N 482.583 4.076 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2CCc2ccccc2)cc1 915264 PNGUIBXQONNKAK-UHFFFAOYSA-N 473.558 4.100 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 926214 DDQWTWMDBQUMMA-UHFFFAOYSA-N 486.601 4.144 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(S(=O)(=O)N2CCCCC2)cc1 929923 SORCXXFMJZKUFO-UHFFFAOYSA-N 499.662 4.179 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 982746 LUKWEEIEEDAOMX-SFHVURJKSA-N 483.565 4.188 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cc(=O)n(Cc3ccccc3)/c(=N/Cc3ccccc3)s2)cc1 1441778 WYRJAMHNXDZSFY-DQSJHHFOSA-N 485.565 4.098 0 40 JIAB CCc1cc(=O)oc2cc(C)cc(OC(=O)CCCCCNS(=O)(=O)c3ccc(C)cc3)c12 2093978 CDVNFKMEAIVLJD-UHFFFAOYSA-N 471.575 4.417 0 40 JIAB biogenic Cc1c(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c(=O)n(-c2ccccc2)n1C 2096111 DASKZVKNSQYKSV-UHFFFAOYSA-N 481.508 4.275 0 40 JIAB biogenic CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c3c2CC1(C)C 2259900 OLHXTMKWKKGYNU-UHFFFAOYSA-N 471.026 4.366 0 40 JIAB Cc1cccc(N2C(=O)C[C@H](N(Cc3c(C)nn(C)c3C)C(=O)Nc3cccc(Cl)c3)C2=O)c1 2768274 JUEJUAPDPJVHCH-QFIPXVFZSA-N 479.968 4.365 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(Cl)s3)c2)cc1 3562837 ZCNNFABVEZKTNC-UHFFFAOYSA-N 479.963 4.275 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)cc1 6140333 UMIOVTAXDWCIGT-HNNXBMFYSA-N 474.485 4.258 0 40 JIAB O=C(Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O)C12CC3CC(CC(C3)C1)C2 8826051 JTGWIRZIYSWXCI-UHFFFAOYSA-N 486.616 4.309 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=NN2[C@H]3C(=O)Nc2ccc(Cl)cc2)c(C)c1 9122238 GRWNEPCWOQKFMU-ZFFYZDHPSA-N 498.970 4.474 0 40 JIAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(OC)c(Br)c2)cc1 9237750 AQLJLTLFNSILJW-MOPGFXCFSA-N 488.411 4.318 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1OC 9282998 ZUFHIOZGUIVUJP-UHFFFAOYSA-N 484.574 4.176 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl)CC2 9341589 BUOICVIDIUWOOJ-LBPRGKRZSA-N 485.890 4.471 0 40 JIAB Cc1cc(C)cc(N[C@H](C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c2ccccc2)c1 9539881 XOLCZDZDTSMKKU-VWLOTQADSA-N 479.602 4.116 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)c3cc(S(C)(=O)=O)ccc3Cl)cc2)cc1 9665503 DZPBVNXDLVRYES-UHFFFAOYSA-N 458.923 4.257 0 40 JIAB CCc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2 9739310 MBLBUMWPMUMSNM-UHFFFAOYSA-N 477.586 4.276 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCC(c2ccccc2)=N1 9777619 BZPRJSGXSWOGHI-UHFFFAOYSA-N 483.553 4.392 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)sc2C)cc1 9797189 JMRZPZCYDGKJCE-JBEBIEQOSA-N 470.595 4.202 0 40 JIAB O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(OC(F)(F)F)cc1 9828715 ZXLRHKAPVHTCFK-UHFFFAOYSA-N 457.455 4.024 0 40 JIAB CCCn1c(COC(=O)c2cc3ccccc3s2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9951207 GRBHGOJGPRGQIU-UHFFFAOYSA-N 499.614 4.039 0 40 JIAB O=C(CSc1nccn1Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9952339 ZSWRMDSXGAVHIY-UHFFFAOYSA-N 491.038 4.100 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2cc(C)cc(C)c2s1 10067207 NPQQEKSUVPIZPL-UHFFFAOYSA-N 473.664 4.452 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1Cl 10368421 WUWXRUCWEFAYOM-JTQLQIEISA-N 451.759 4.449 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)cs1 10914959 WESONODAWHXZHL-UHFFFAOYSA-N 486.347 4.104 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 11340195 ZGCFPIHJOAMWSL-UHFFFAOYSA-N 459.571 4.079 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccc(C)c2)n1-n1cccc1 12342323 GKDAPMDTGAUOQR-UHFFFAOYSA-N 461.547 4.274 0 40 JIAB Cc1ccc2nc(NC(=O)CSC3=NS(=O)(=O)c4cc(Cl)ccc4N3)sc2c1 12361084 DQVNWNDVSCKXPB-UHFFFAOYSA-N 452.970 4.100 0 40 JIAB CCCNC(=S)N(CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 12474446 PNCXEISGWSHWBE-UHFFFAOYSA-N 467.635 4.491 0 40 JIAB Cn1c(CNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)nc2ccccc21 12548056 ZQYZYAKARTUHTJ-UHFFFAOYSA-N 460.968 4.019 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1ccc(-n2ccnc2)cc1 12550597 NNFNJXHQDYITON-AWEZNQCLSA-N 450.358 4.073 0 40 JIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1sccc1C(N)=O 12567551 MCAXOBYJZOZNTN-LLVKDONJSA-N 452.565 4.041 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12780730 YTRUCSAHCRAIQN-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1C 12919601 VUMSLUQXUPTWLM-UHFFFAOYSA-N 471.966 4.126 0 40 JIAB Cc1cc(CNC(=O)COC(=O)COc2ccc(C3SCCCS3)cc2)cc(C)c1O 13029725 KDKLAGKFKWKAFW-UHFFFAOYSA-N 461.605 4.116 0 40 JIAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 13073080 VOAATXQGIKKVPP-IAGOWNOFSA-N 472.538 4.235 0 40 JIAB CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc21 13897537 YXLDZFCJYJHLCN-AVRWGWEMSA-N 467.525 4.202 0 40 JIAB CCc1ccc(-c2nc(C)c(C(=O)Nc3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)s2)cc1 14254996 XGBJAKVUBKJQNQ-UHFFFAOYSA-N 489.594 4.093 0 40 JIAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1cccc2ccccc12 14269072 VLJREZLQYQKPKU-UHFFFAOYSA-N 465.447 4.372 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 14697337 KNRIELFWOUJBNK-UHFFFAOYSA-N 476.558 4.051 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccc5c(c4)OCO5)[C@@H]3C2=O)cc1 15998892 OMCDFHKEKMZSKE-QUMGSSFMSA-N 478.504 4.122 0 40 JIAB Cc1cccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1 16903495 KGRZSXWHOVUXDE-KNQAVFIVSA-N 459.521 4.444 0 40 JIAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@H](c2ccco2)N2CCOCC2)cc1 19897855 IOLDLDUUIPURCJ-BWKNWUBXSA-N 470.525 4.313 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCc3ccccc3)cc2)n1 19934496 AFRICCQQOJGGNC-UHFFFAOYSA-N 474.542 4.417 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(F)ccc2F)C1 20017549 IIYSCYJPRJIAFP-CYBMUJFWSA-N 458.914 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)cc3)CC2)cc1C 20018146 FGGDEASRTRFZFW-INIZCTEOSA-N 495.439 4.044 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1OC 20107197 MUOBJFFNWSFRJI-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 20236005 JOCBTKHKZXTZNZ-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 20450513 RPTNMRKNCRXTRC-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1c(NC(=O)COc2ccccc2-c2nc(-c3ccccc3)no2)c(=O)n(-c2ccccc2)n1C 21524658 HXBRROPZZYEORF-UHFFFAOYSA-N 481.512 4.219 0 40 JIAB CCCn1c(CNc2cc(C)c(Cl)cc2OC)nc2cc(S(=O)(=O)N(C)C)ccc21 21698702 DUPPUIOHBFEJPS-UHFFFAOYSA-N 450.992 4.279 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 21904064 PBZODQUAFNVADT-UHFFFAOYSA-N 455.864 4.461 0 40 JIAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1)S(=O)(=O)c1cccs1 22398011 FERTZCRCFITNMU-UHFFFAOYSA-N 461.531 4.016 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1C 22536690 JVJZDFBKPMJMPA-JOCHJYFZSA-N 480.630 4.389 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 22540839 WUUVLHGNCJEXFE-SFHVURJKSA-N 456.539 4.297 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(COc4ccccc4F)n3-c3ccccc3)cc2N1 23989376 YJZPSVIJVTXTAF-UHFFFAOYSA-N 490.516 4.291 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-n1cccc1)Nc1ccc2c(c1)OCO2 27526630 HBCDLISICHGGMW-UHFFFAOYSA-N 453.911 4.171 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2)c1C(F)(F)F 30601140 QBIBAVBVRBBOPM-UHFFFAOYSA-N 453.446 4.295 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(c2nsc3ccccc23)CC1 32093604 JKVJSRFJMPELFV-LJQANCHMSA-N 471.380 4.488 0 40 JIAB CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1 32819343 FSCCQBZHIMSTHX-DHZHZOJOSA-N 492.645 4.359 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 33023428 ZEFCQXUMZPCNOZ-UHFFFAOYSA-N 485.650 4.415 0 40 JIAB COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)c(=O)[nH]c2c1 35313767 BACZSFUZLGUGLP-HSZRJFAPSA-N 450.535 4.074 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 36067882 QPRBSZKCOIZRNM-NTKDMRAZSA-N 452.576 4.064 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2nc(N3CCC(C)CC3)sc2c1=O 38653129 QRXZIIYYGVIGCT-UHFFFAOYSA-N 479.578 4.118 0 40 JIAB CCOc1cccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(C)cc5)c(=O)[nH]c4c3)n2)c1 38653791 ZEOACKQYLDCSNR-UHFFFAOYSA-N 454.486 4.162 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1C 38754813 NASUQTXEBIPNMW-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB C[C@@H](C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCC[C@H](C(=O)Nc2nccs2)C1 40149644 HAJLBFVOORQWHU-ICSRJNTNSA-N 464.591 4.400 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)CC2)cc1C 40556195 LDLJSLJBXIDEJW-QHCPKHFHSA-N 468.623 4.094 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@H]3CCCN4CCCC[C@H]34)C(C)=O)CCCC2)cc(OC)c1 43883958 XWUPNWHVGPCUMK-HYBUGGRVSA-N 457.615 4.068 0 40 JIAB CCc1cccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2NC(C)=O)c1 45895415 YYXASXCLGWEOOP-UHFFFAOYSA-N 476.562 4.482 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 57316847 PZHCCFMEFUHBNF-UHFFFAOYSA-N 474.399 4.405 0 40 JIAB CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1OC 59417226 ILANMTZSNLMINB-UHFFFAOYSA-N 493.585 4.317 0 40 JIAB Cc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 59860292 PJGKOICLEJOFNL-UHFFFAOYSA-N 463.581 4.358 0 40 JIAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1ccc(Br)cc1F 67208448 LQLFIURSSVGIGF-UHFFFAOYSA-N 492.308 4.252 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc(Cl)cc1 67218969 XQHGXHPWEPDZHE-UHFFFAOYSA-N 481.299 4.159 0 40 JIAB C[C@@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(C[C@@H](O)COc2cccc3ccccc23)C1=O 71950075 HUZPSHJRSXXXKL-JPYJTQIMSA-N 458.436 4.066 0 40 JIAB Cc1ccc(NC(=O)C[C@H]2SC3=NCN(c4cccc(Br)c4)CN3C2=O)cc1C 72333643 LIRJIHRJLITCOO-GOSISDBHSA-N 473.396 4.130 0 40 JIAB O=c1oc2cc(OCCN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ccc2cc1-c1ccccc1 101266803 LBKHKEDFEAJSBE-UGKGYDQZSA-N 454.526 4.120 0 40 JIAB O=C(NCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 103715823 CQCNPCNCSVMGMP-GOSISDBHSA-N 492.373 4.371 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118924158 CZWCJGAMABAMRM-XVNATOMISA-N 478.626 4.187 0 40 JIAB CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccccc1F 216824287 FDYZKNSOBRHQTQ-UHFFFAOYSA-N 455.227 4.040 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222821752 MVNUSYZJUIEGIT-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 223195547 CRCJUALRAMOCPF-UHFFFAOYSA-N 462.921 4.262 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1F 223790276 XAAWNVHSSABVQW-UHFFFAOYSA-N 475.586 4.027 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224052995 FXYZBXVFKMDLEO-UHFFFAOYSA-N 483.030 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1C(F)(F)F 224125878 IMMAXMXGFIOQFW-UHFFFAOYSA-N 470.513 4.460 0 40 JIAB CCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 224505618 ROVGDFQTANFIGX-AREMUKBSSA-N 494.613 4.017 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1C(=O)N1CCC(C)CC1 224959333 OMYFYLNMPKQIEL-UHFFFAOYSA-N 471.623 4.358 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)n2C)cc1Cl 225238364 RSLYKRRPLNRGAI-FGZHOGPDSA-N 469.998 4.144 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(C)s2)cc1NS(C)(=O)=O 225471221 IKZNMXIBSPIJQS-WOJBJXKFSA-N 474.633 4.009 0 40 JIAB C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013600 NRYDPEDLMNLNAN-LBPRGKRZSA-N 453.490 4.090 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1 226086821 YRPFHAWRVIESRA-OAHLLOKOSA-N 459.593 4.213 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cccc(C)c2nc1O)C[C@H]1CCCO1 253500323 BYTNJSRBXFOZCB-GGAORHGYSA-N 476.581 4.399 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)c2cc(-c3cn(C)nc3C)no2)o1 257278749 ODMXMAZEGQOGPV-OAQYLSRUSA-N 461.522 4.338 0 40 JIAB Cc1cc(C)n(CCC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257283950 PAPIXQVTTGIMHH-FQEVSTJZSA-N 467.017 4.473 0 40 JIAB COc1cc(OC)c(OC)cc1CN(Cc1ccccc1)C(=O)COc1c(F)cccc1C(=O)O 257340416 ZFYXPIWHVYZJMP-UHFFFAOYSA-N 483.492 4.158 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1 260850870 SKEMVQRXYXXZKV-XMMPIXPASA-N 485.005 4.272 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cccc(C)c3C)Oc3cc(C)ccc32)cc1 260945379 USHKHVCLZUWECM-AREMUKBSSA-N 494.613 4.072 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1OC 408584871 WBSWAAVBKVKDDQ-JOCHJYFZSA-N 494.613 4.010 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Br)c3)cc2)c1 408586676 BJJQEVYNIYPHAN-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408590334 GBALQGRGUBRARB-LJQANCHMSA-N 455.407 4.332 0 40 JIAB 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CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 409270329 PIJZWBKSGWDEHT-UHFFFAOYSA-N 497.592 4.498 0 40 JIAB COc1ccc(Cl)cc1-c1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)n[nH]1 512844365 HKNAZUPFIWQJIH-HNNXBMFYSA-N 478.940 4.106 0 40 JIAB OC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 585273616 PVAHLSQPEBFDAE-UHFFFAOYSA-N 455.986 4.412 0 40 JIAB COc1cc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)cc(Cl)c1OC(C)=O 994307 RPGZKYRAJJVNRI-NVNXTCNLSA-N 450.672 4.381 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccncc2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1354094 OAKYYQSTWLBXGB-RUZDIDTESA-N 472.570 4.180 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 3347028 GSUZSPJJOUELRI-UHFFFAOYSA-N 465.962 4.456 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)COc3ccccc3)c(C(=O)OC)c2C)cc1 6599912 KNWNPPAAALYYGK-UHFFFAOYSA-N 496.541 4.290 0 40 JIAB CC(C)Oc1ccc(/C=C(\NC(=O)/C=C/c2ccco2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 8617982 HQTNHCWSJFYYHT-CYABFNOHSA-N 484.556 4.473 0 40 JIAB O=C1[C@@H]2Sc3[nH]c(=O)sc3C3(CCCCC3)[C@@H]2C(=O)N1c1ccc(Br)cc1 8752082 ZEKDHHIEDOPPFU-QWHCGFSZSA-N 465.394 4.065 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1F)c1ccccc1Cl 8810440 NMZNYJSYMVMMSD-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 8896699 HKRUENZFYNIWST-VIFPVBQESA-N 496.452 4.178 0 40 JIAB O=C(CSc1nnnn1-c1ccccc1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8966212 ULKUVMYMZDYBMN-MRXNPFEDSA-N 452.590 4.255 0 40 JIAB CCCCn1c(SCc2ccc(OC(F)F)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21 9124793 IEIMWTDQZSBDNG-UHFFFAOYSA-N 471.551 4.386 0 40 JIAB Cc1nc(N2CCN(C(=O)c3cccs3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9129259 URTQZHSVOXITEG-KRWDZBQOSA-N 466.994 4.375 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCC[C@H]2CCCC[C@H]21 9205708 XBXRSZBQNOVJND-CJFMBICVSA-N 485.625 4.131 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccs3)C2)cc1 9349065 FDURBQAKHFYLBV-FQEVSTJZSA-N 493.607 4.189 0 40 JIAB Cc1ccc(-n2nnc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cnc32)cc1Cl 9517838 QFCCGECTQKCJOM-UHFFFAOYSA-N 497.264 4.250 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4cccc(C)c4)nnc23)cc1 9586364 NYQGDJKGBDFKLS-UHFFFAOYSA-N 469.570 4.440 0 40 JIAB CC(C)c1cc(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2n1 9596651 FMYHOUXHGCJGHJ-UHFFFAOYSA-N 455.555 4.034 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c2ccccc2n1 9634231 UEDOJIYXOFAKTF-UHFFFAOYSA-N 491.038 4.497 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc([C@@H](CC)N(C)C)n1Cc1ccccc1 9671321 FALVIFFNQRLHSH-OAQYLSRUSA-N 481.622 4.247 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccco2)c(=O)c2sc3ccccc3c21)Nc1ccc(Cl)cc1 9959867 ULDFHUVDHGUWSO-UHFFFAOYSA-N 465.918 4.311 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974206 KROKRQQYVQOLLA-INIZCTEOSA-N 451.386 4.105 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 10332163 PJKVWQZMCTYDSR-NRFANRHFSA-N 493.629 4.069 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 10336067 FTRWWQRKJKEZAR-UHFFFAOYSA-N 451.548 4.188 0 40 JIAB CC[C@H](CNC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C)c1ccccc1 10438025 HFTYNFPLKXDRAJ-GOSISDBHSA-N 481.618 4.241 0 40 JIAB CC1CCN(C(=O)[C@H](C)OC(=O)c2ccccc2S[C@H](C)C(=O)N2CCC(C)CC2)CC1 11526221 RCOZXFQVXSOFRS-VQTJNVASSA-N 460.640 4.230 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(SCc3ccccc3)ns2)c1 12729673 SVEYECJXIBPJPJ-UHFFFAOYSA-N 462.622 4.113 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3)CC2)c1C 12771337 ZEAJKGXGRJKHNY-UHFFFAOYSA-N 480.634 4.204 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 12773137 RZWAXBMLCBHMSQ-SFHVURJKSA-N 455.349 4.079 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1 12795253 ZVGKLRQHCNAQOO-UHFFFAOYSA-N 470.570 4.219 0 40 JIAB CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)cc1OC 12807581 WALNCMQWCDOUNV-UHFFFAOYSA-N 466.559 4.488 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12977824 APELFCOYTVVHAV-ZCUVORPTSA-N 451.611 4.315 0 40 JIAB CCOc1ccccc1OCCCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 13137280 CJCHLKSGWDVIKO-UHFFFAOYSA-N 460.596 4.366 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13677296 JLWARHHPUCTCEG-OAQYLSRUSA-N 477.369 4.266 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CCCC2 13715679 CREUEIPGQIWCPF-KRWDZBQOSA-N 482.599 4.126 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)C1=O 14138945 BQLVFTPIQLWKQS-BTYSJIOQSA-N 499.567 4.132 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCN(Cc1ccccc1)C2 14162752 MLVZCCGSYJSHRM-UHFFFAOYSA-N 488.660 4.374 0 40 JIAB COc1ccc(C[C@@H](NC(=O)CNC(=O)c2ccc(Br)cc2)c2ccc(OC)cc2)cc1 14233036 KIKDOZGLAWDAGB-HSZRJFAPSA-N 497.389 4.296 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19568101 MCKGUHSKPHHWAA-SANMLTNESA-N 483.620 4.158 0 40 JIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)C(Cl)(Cl)Cl)c2c1 19792940 WEDRHQCTABLESE-UHFFFAOYSA-N 491.755 4.304 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1OC 20038325 XRCDRNKKZHPISY-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 20802391 DNQQPBVLJQNJJW-OALUTQOASA-N 462.333 4.105 0 40 JIAB C[C@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 21605481 SLKCMSQTOXTICK-LBPRGKRZSA-N 482.990 4.239 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)c2ccccc2SCc2noc(C)n2)c1 23007386 WMLFEHQIBBMWIP-UHFFFAOYSA-N 460.581 4.001 0 40 JIAB O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 25814958 HBWKDROCVHPMFT-INIZCTEOSA-N 452.557 4.386 0 40 JIAB COc1ccc([C@@H](CNS(=O)(=O)c2cc(OC)c(OC)cc2F)c2c[nH]c3ccccc23)cc1 27945606 DHAZAGUBLLCPLV-LJQANCHMSA-N 484.549 4.443 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Cl)ccc2Cl)CC1 32127953 JTQJFWUXUDPHLG-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB COc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCC4)ccc3n2)c1 33087586 LVGSRGPTANLEIT-UHFFFAOYSA-N 471.604 4.067 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)c3ccccc3C2=O)cc1 33466616 QTZFGMBTXKXJCV-FYJGNVAPSA-N 473.481 4.314 0 40 JIAB CCN(CC)C(=O)CN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)CC1 35349156 APPMMGDGYVEMKA-UHFFFAOYSA-N 464.997 4.181 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)CCCc1cc(-c2ccccc2)n[nH]1 39563679 MSDLQHOITVRYCI-UHFFFAOYSA-N 478.412 4.491 0 40 JIAB Cc1ccc(OCc2cc(=O)n3c(ncn3C(C)C)n2)c(NC(=O)c2cccc(Br)c2)c1 41089801 NDSLSFZHESVWKO-UHFFFAOYSA-N 496.365 4.374 0 40 JIAB Cc1c(C(=O)NCc2ccc(N3C[C@H](C)O[C@@H](C)C3)nc2)cnn1-c1cccc(C(F)(F)F)c1 46842858 KZQXKGVCWUQAPZ-HOTGVXAUSA-N 473.499 4.138 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2cc(N3C[C@@H](C)C[C@H](C)C3)ncn2)cc1Cl 49006751 WXOORRLKGJSVCV-KBPBESRZSA-N 450.992 4.360 0 40 JIAB CCc1nn(C)c(C(=O)N2CCc3nc(-c4ccncc4)nc(Nc4cccc(F)c4)c3C2)c1C 57774722 AGJKBJMMOQPZFU-UHFFFAOYSA-N 471.540 4.224 0 40 JIAB CN(C)CCN(CCCc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 58014201 NOJYSEBFTPRUFJ-UHFFFAOYSA-N 465.619 4.124 0 40 JIAB C[C@H](C(=O)Nc1ccc(Br)cc1F)S(=O)(=O)Cc1cc(Cl)cc2c1OCOC2 62587330 MMUTVLYHPRCSCY-SNVBAGLBSA-N 492.750 4.050 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(N3CCCN(C(=O)Cc4ccccn4)CC3)c2c1C 62590022 RBTNEMFEDPJWPK-UHFFFAOYSA-N 492.693 4.216 0 40 JIAB O=C(CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12)Nc1cccc(F)c1 64590591 PHFFYTFRFXPHAI-UHFFFAOYSA-N 471.564 4.085 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)c1 67217016 ARWMKKSMIJJTPZ-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(F)cc1F)c1ccccc12 67261331 DVZTVEKVMYOFOI-UHFFFAOYSA-N 451.458 4.001 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3cc(OC)ccc3OC)nc3ccsc3c2=O)c1 67689933 KTNMBUVVQBKUGF-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB COc1ccc(NC(=O)C[C@H]2SC3=NCN(c4ccc(C)c(C)c4)CN3C2=O)cc1Cl 72333628 PCDHVBLVGZYWHH-LJQANCHMSA-N 458.971 4.029 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)CC1=O 95471842 QJSQPFPRTIJGRH-NHCUHLMSSA-N 471.557 4.314 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(OC)cc2)cc1 96335935 JEFXFJHXEMMCQA-URXFXBBRSA-N 471.465 4.120 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 100901924 BKHDLVDPPNPVOY-WLESZVBESA-N 466.609 4.176 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 101164889 GPBHBBCUDLMNOY-HXUWFJFHSA-N 455.559 4.121 0 40 JIAB COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1 197872028 RJOPCRSUQSGHBF-XXMKCSCWSA-N 486.618 4.397 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C1=O)N1CCOCC1 214284433 BFYDYZZDEKZPJK-LICLKQGHSA-N 467.330 4.149 0 40 JIAB CSc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 216473447 ZWSOCOFJBLOSNW-UHFFFAOYSA-N 483.453 4.352 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222542974 ZLJHFIVYUGGLGO-JOCHJYFZSA-N 483.996 4.048 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 223111270 UKEBFOMCNMKRIK-ROUUACIJSA-N 461.537 4.271 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1 223577470 AQTNJZLCHWMPDY-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 225200836 GTJXJYLFRMUPRT-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O 225415637 MOSYPPMCVWYUJH-OALUTQOASA-N 495.051 4.354 0 40 JIAB COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253409499 LYGIBTOAFXSGIU-FQEVSTJZSA-N 474.513 4.010 0 40 JIAB biogenic Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CC(=O)O)Cc2ccccc2Cl)cc1 257226699 FLTLHGDUVBFKKY-XMMPIXPASA-N 476.960 4.329 0 40 JIAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCOCC1 257237275 HFVDVUVHJXSTER-UHFFFAOYSA-N 474.960 4.029 0 40 JIAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCCCC1 257238763 HMKYFTQYFWWJOB-RUZDIDTESA-N 492.588 4.217 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CC[C@@]3(C)[C@@H]2CCCCC(=O)N3Cc2ccccc2)cc1 257273479 NGTNZRWHSLNWSJ-IGKIAQTJSA-N 462.594 4.019 0 40 JIAB CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]2O[C@H]3c4ccc(C)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257315198 VAIZVTCRDNAAEM-LUXFFAPCSA-N 476.617 4.208 0 40 JIAB C[C@@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)c1ccccc1 260841526 AALBXHFUOJFBBG-WMZOPIPTSA-N 469.434 4.455 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)Cc2ccccc2)cc1Cl 408584734 UIQJXNXYKATHMK-UHFFFAOYSA-N 472.994 4.198 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 408614163 ZFSZOTUWUKJBPH-HXUWFJFHSA-N 454.567 4.154 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3C)CC2=O)cc1 408616114 VZKGZRCKKBPTKK-NRFANRHFSA-N 471.557 4.315 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1C 408651650 NRVIHZGGLNKSTK-IBGZPJMESA-N 477.538 4.363 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c(C)cc1Br 408652828 DAIKYBUCRZILIL-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccc(Cl)c(Cl)c1 408664918 PUPBLHLHMMUHEI-FJAKRLOMSA-N 485.323 4.100 0 40 JIAB COC(=O)c1cc(NC(=O)C(=O)c2c(-c3ccc(C)cc3)cc3ccccn23)cc(C(=O)OC)c1 408675071 GGFMQQDAXXHMGX-UHFFFAOYSA-N 470.481 4.309 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409056834 JCNFRBYQNFSNQB-MFWXTLQRSA-O 487.338 4.157 0 40 JIAB CCn1c(SCC(=O)NCCc2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409064448 CLFXYHIWZZQHIU-HSZRJFAPSA-N 479.650 4.185 0 40 JIAB CC(=O)c1ccccc1OC(=O)[C@@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409197458 FUZYLZBYVLSTFV-ZYEGKOGWSA-N 465.505 4.075 0 40 JIAB CCCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2O)C1=O 409241907 ZHZCYARCLVGDJL-YHYXMXQVSA-N 468.110 4.206 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 409266961 SQNJBAFADYBBHF-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409346478 OJWJILHLCIQTSN-JXMROGBWSA-N 490.416 4.491 0 40 JIAB COc1c2c(cc3c1[C@@H](Cc1ccc(NC(=O)c4ccc(Cl)nc4)cc1)N(C)CC3)OCO2 524729439 UAIKYEPFFCPRHB-LJQANCHMSA-N 465.937 4.496 0 40 JIAB biogenic O=C(c1ccc2ncccc2c1)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1 618256880 NFTOIXIDCCMHRW-UHFFFAOYSA-N 469.511 4.075 0 40 JIAB CN(C)S(=O)(=O)N1CCC[C@H](Cc2ccc(Nc3ncc(-c4ccc(F)cc4)s3)nc2)C1 643550325 CJPKSGBVZJVDFR-QGZVFWFLSA-N 475.615 4.149 0 40 JIAB COc1ccc(-c2[nH]c(-c3cc4cc5c(cc4nc3O)OCCO5)nc2-c2oc(C)cc(=O)c2O)cc1 1547138205 AZOOQZCZLRGPCP-UHFFFAOYSA-N 499.479 4.412 0 40 JIAB biogenic N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1 1772572847 SAEGVASGMTZGFI-AQYVVDRMSA-N 490.656 4.199 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc1 627232 JTPMTLBXOPFRLG-UHFFFAOYSA-N 463.511 4.042 0 40 JIAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C2CCCC2)c1 914457 STPNLBKNYBLSIF-UHFFFAOYSA-N 482.602 4.455 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)cc1OC 918532 WZUMNHCYJJPLBG-ACJLOTCBSA-N 450.417 4.084 0 40 JIAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccccn1 920089 FXWQCDBZWVHCOG-UHFFFAOYSA-N 462.453 4.085 0 40 JIAB COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 2135307 VNKCHUMFJCPYPJ-FZBZCGEPSA-N 468.594 4.328 0 40 JIAB biogenic,in-vitro CCc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)NC4CCCC4)c3)sc2c1 2633339 ZECCVUDKKLLAHI-UHFFFAOYSA-N 459.593 4.341 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(Nc3c(C)cccc3C)s2)cc1 3441222 XAISKTKBZIUMPC-UHFFFAOYSA-N 455.609 4.396 0 40 JIAB CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 4934082 NYATZIDVXFPXKZ-LAWREARLSA-N 492.549 4.383 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C[C@@H]1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474451 GBCUQVFSPYZHJR-JYFHCDHNSA-N 472.589 4.498 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1C 8588229 WLOPILXQHCAILO-UHFFFAOYSA-N 484.585 4.258 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 8709340 DVHURUPOPRUBOW-UHFFFAOYSA-N 495.012 4.223 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)c1 8717888 BWXHMBOHKZQRSN-MRXNPFEDSA-N 482.606 4.210 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)NCCCn2cnc3ccccc32)cc1OC 8721271 OUHOSXXJGUIVJP-UHFFFAOYSA-N 464.547 4.187 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 9042867 AHZGRDDWOUVJIH-RVKKMQEKSA-N 461.948 4.288 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9254435 NYHNTZRVBDTYBG-UHFFFAOYSA-N 456.564 4.084 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(COc4ccc(Cl)cc4)s3)CC2=O)cc1 9288757 MBGUXALYUBDALW-AWEZNQCLSA-N 472.954 4.161 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(Oc3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2 9325409 XNJDPEBJLXIKRP-UHFFFAOYSA-N 465.531 4.277 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NCc3cccs3)c2)cc1Cl 9664737 AJHQEQLGRJJKPR-UHFFFAOYSA-N 480.995 4.174 0 40 JIAB COc1ccc(-c2nc(COC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)cs2)cc1OC 9750975 CLJFDTIHMJVYLP-UHFFFAOYSA-N 490.603 4.213 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(-c2cn3ccsc3n2)cc1 9789584 GZIHOMBOZZNWKD-UHFFFAOYSA-N 480.615 4.419 0 40 JIAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)nc12 10187131 MIMBZOCRVDTWAK-GOSISDBHSA-N 498.655 4.448 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)cc3)cc2)c1 10362444 ZJVKEVDWMOEMCN-UHFFFAOYSA-N 495.601 4.353 0 40 JIAB Cc1cc(NC(=O)[C@H](NC(=O)c2ccc(Br)cc2)C(C)C)ccc1N1CCCC1=O 11679299 BUAYVFLGHSCUBD-OAQYLSRUSA-N 472.383 4.277 0 40 JIAB CC(C)c1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 12602925 HNGRPQBBAXRFPK-VWLOTQADSA-N 483.659 4.448 0 40 JIAB COc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)cc1 12693759 CSSCGDJJASSWAN-HXUWFJFHSA-N 480.542 4.309 0 40 JIAB O=C(Nc1cc(Cl)ccc1C(=O)NCc1ccccc1CN1CCOCC1)c1cccs1 12759551 GYAASDKAVWGIDC-UHFFFAOYSA-N 469.994 4.416 0 40 JIAB COCCCn1c(S[C@H](C)C(=O)c2c(C)[nH]c3ccccc23)nc2cc(C(=O)OC)ccc2c1=O 12784747 CTISDYLXQCEGFK-MRXNPFEDSA-N 493.585 4.373 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nc3ccccc3C(=O)OCC(=O)C(C)(C)C)n2)cc1OC 12993821 ASSICTBUJVIUIV-UHFFFAOYSA-N 495.532 4.097 0 40 JIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1cc(C2CC2)nn1-c1ccccc1 13013433 PMAJZDWUFKMBMI-UHFFFAOYSA-N 450.593 4.261 0 40 JIAB COc1cc(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)cc(OC)c1OC 13016927 YNTMFEGHJDTGFT-MQVJKMGUSA-N 481.636 4.197 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3ccccc3)CC2)cc1 13017025 HVGMLBRZOVVHIZ-UHFFFAOYSA-N 496.611 4.444 0 40 JIAB COCCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2 13108882 KVZXBZFOGICHMM-VOTSOKGWSA-N 498.885 4.257 0 40 JIAB O=C(Nc1ccccc1SCc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 13127670 MQSCAMDIDAIOKW-UHFFFAOYSA-N 468.600 4.252 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)o2)c(OC)c1 13164693 KVZPBYXAPDLRGN-KRWDZBQOSA-N 457.552 4.326 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)cc2c1 13494236 DUBDXTJQOOFSLO-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccc(F)cc1)C(=O)CCC(=O)Nc1ccccn1 13501359 OHSFKTMUHMLUBZ-AREMUKBSSA-N 494.542 4.373 0 40 JIAB COc1ccc(-c2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1OC 13639834 MGMCGPCGANVGCX-UHFFFAOYSA-N 482.584 4.366 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1C(=O)N1CCCCCC1 13667716 OKQLFWJKSGLERS-OAQYLSRUSA-N 472.607 4.292 0 40 JIAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 13682547 RDQPLSYESRPRCJ-UHFFFAOYSA-N 474.692 4.019 0 40 JIAB COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(C(C)C)cc2)cc1OC 13731073 PQPXNONRUAQXAH-UHFFFAOYSA-N 457.640 4.358 0 40 JIAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccccc1 13800514 KLOCRBBTEVHBQN-JJIBRWJFSA-N 458.539 4.313 0 40 JIAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)c3ccc(NC(=O)C(C)C)cc3)s2)CC1=O 13944549 WURGBBAWAJDRTP-QGZVFWFLSA-N 463.563 4.214 0 40 JIAB COc1ccc(C(=O)C2CCN(CC(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)cc1 14326953 HLTAOOTVEAZESA-HHHXNRCGSA-N 480.605 4.265 0 40 JIAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)no1 14662597 SIWWVYOMTYEDAB-VIFPVBQESA-N 466.279 4.463 0 40 JIAB Cc1cc2c3c(c1)[C@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@H]2C 14671809 XKVKDLCNDQXMEE-BZQUYTCOSA-N 450.560 4.331 0 40 JIAB CCCCOc1ccc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1 15781226 MIXCRKHLBOXNSP-QHCPKHFHSA-N 457.548 4.412 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 15866267 GXGXQRYBXMQTJO-LSDHHAIUSA-N 452.259 4.192 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCCC[C@@H]3C)sc3c2CCC3)c(OC)c1 15946648 QVBHAVBUWFYIAB-HNNXBMFYSA-N 457.596 4.319 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C 16741991 CUZXJCMTEANWNF-SFHVURJKSA-N 480.473 4.242 0 40 JIAB Cc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903309 FZTTVTXIZBDWFQ-DENIHFKCSA-N 459.521 4.444 0 40 JIAB Cc1cccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1 16903418 ZWTSLUISMOWNEV-UXHICEINSA-N 459.521 4.444 0 40 JIAB Cc1cc(C(=O)OCC(=O)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)c(C)n1C1CC1 17131476 FSOPGXCLHGWRTE-UHFFFAOYSA-N 487.622 4.189 0 40 JIAB Cc1csc(=O)n1CC(=O)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 17346519 JFVDMYLDDCLELW-INIZCTEOSA-N 494.436 4.316 0 40 JIAB CCCOc1c(Br)cc(C(=O)OCC(=O)N(C)Cc2ccsc2)cc1OC 19314155 FSPAQIDWDLRZKQ-UHFFFAOYSA-N 456.358 4.123 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)c1C 19387355 GWKUVUCZVLCAJE-CQSZACIVSA-N 460.914 4.017 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 20014168 OTYYWNLOHINNRK-LJQANCHMSA-N 468.575 4.085 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N[C@@H]1CCCc2ccccc21 20020554 AQTAMTQWSWQPDB-RUZDIDTESA-N 476.598 4.401 0 40 JIAB COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20490271 NSQNXJLAFQXSEN-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB Cc1ccc(CNC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 21117587 XYJHQJRFHPSCSU-UHFFFAOYSA-N 465.600 4.110 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 21670113 GROAYQGIQPQLAN-UHFFFAOYSA-N 467.566 4.152 0 40 JIAB Cn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccccc4)c4ccccc34)nnc12 22040255 YAWFMQCPKCYKNK-UHFFFAOYSA-N 450.527 4.484 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 22428146 TXPHSPMDSVTXOG-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23497985 YJWNWXUYOGIZGJ-QGZVFWFLSA-N 485.009 4.054 0 40 JIAB Cc1cc(-c2csc(-c3cccc(NC(=O)CN4CCOCC4)c3)n2)c(C)n1C[C@H]1CCCO1 23990238 BYUNWWCVYLSJGZ-JOCHJYFZSA-N 480.634 4.345 0 40 JIAB CCCn1c(=O)n(CC(=O)O[C@@H](C(=O)Nc2ccc(OC)cc2)c2ccccc2)c2ccccc21 24045484 JLDXUBPMIPITLD-RUZDIDTESA-N 473.529 4.145 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cc(C)no3)[C@H]2c2ccc(OC)c(OC)c2)cc1 24421060 DNVOLZXUSFBCQG-SQJMNOBHSA-N 480.517 4.237 0 40 JIAB O=C(CSc1ncccc1C(=O)OCc1noc(-c2cccs2)n1)Nc1ccc2c(c1)OCO2 25054422 ZBVINGGHGOKTJP-UHFFFAOYSA-N 496.526 4.010 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[C@@H]1Cc1ccccc1 25173518 WRDTUNFTZRLJEG-RUZDIDTESA-N 460.599 4.281 0 40 JIAB C[C@H](Oc1ccccc1F)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27745280 YCOGKDYXQNMTFL-QFBILLFUSA-N 475.513 4.208 0 40 JIAB CCOC(=O)Cc1nnc(SCc2nc(-c3ccc(Cl)cc3)no2)n1Cc1ccco1 29987564 BIDJKIUKVOZRNF-UHFFFAOYSA-N 459.915 4.021 0 40 JIAB CCOc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1 32986057 VFBOUEWWTYCCGU-UHFFFAOYSA-N 465.428 4.165 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2nc3c(s2)CN(C)CC3)S(=O)(=O)c2ccccc2)cc1 32997970 NLXTVBZOTKHARX-UHFFFAOYSA-N 484.647 4.088 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccc(C)cc1 35656637 GABXNWDHVPKEKE-HAHDFKILSA-N 456.523 4.383 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 38771598 GLFAKSKTCJJICZ-INIZCTEOSA-N 483.005 4.297 0 40 JIAB Cc1ccc2c(C)nc(Nc3nc(-c4cnc(N5CCC(C)CC5)nc4C)cc(=O)[nH]3)nc2c1 39404000 NOUJKQRIDXKFRJ-UHFFFAOYSA-N 456.554 4.075 0 40 JIAB Cc1cc(C(=O)COC(=O)C(c2ccccc2)c2ccccc2)c(C)n1[C@H]1CCS(=O)(=O)C1 39583746 NNVNTANPTVZNQJ-QFIPXVFZSA-N 465.571 4.023 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1cc2c(cc1Br)OCCO2 40156026 VALPILXZBMOAKK-KBPBESRZSA-N 479.396 4.011 0 40 JIAB C[C@@H]1Cc2cc(C(=O)N(CCCN(C)C)Cc3ccc(Cl)c(Cl)c3)ccc2N1S(C)(=O)=O 48342276 LHUBGXWHHNBXTP-MRXNPFEDSA-N 498.476 4.298 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)cc1 57487451 DPBWHMDOTYWJIO-UHFFFAOYSA-N 451.573 4.173 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57641452 YAWXWTBZUPBAEB-LADGPHEKSA-N 464.614 4.379 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(C)c(C)c3)Oc3cc(C)ccc32)cc1 64986359 IFUZMRMXGQCTJE-XMMPIXPASA-N 466.559 4.215 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@@H](c4cc(OC)c5c(c4)OCO5)[C@H]32)c1 66091745 FZVNCQUDYFBASK-NHCUHLMSSA-N 489.532 4.158 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)c1 67240026 VSJLCKXCCHNFRZ-MRXNPFEDSA-N 495.557 4.070 0 40 JIAB CC(C)S(=O)(=O)c1ccc(CC(=O)N[C@H]2CCC[C@@H](OC(=O)Nc3ccc(F)cc3)C2)cc1 77100752 SZRXIWXPEGTYNB-LEWJYISDSA-N 476.570 4.226 0 40 JIAB COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc(OC)ccc4nc3Cl)C2)c1 95532159 IJLUSJQTMZHZGP-NRFANRHFSA-N 467.909 4.448 0 40 JIAB Cn1nnnc1SCC(=O)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1 96462516 ZYABYBVUPWRXQW-HYJUVGBTSA-N 456.622 4.248 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)cc1 101997262 HNJRRLPWIAKGJM-QHAWAJNXSA-N 466.877 4.161 0 40 JIAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 102246594 FHDKNDWUNRSLPA-BGYRXZFFSA-N 487.478 4.462 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C(C)C)c(OC)c2)C1=O 106750969 CHTPZBCRESKVGJ-MTJSOVHGSA-N 498.557 4.045 0 40 JIAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 222792755 NLJAVSDASCMJRG-UHFFFAOYSA-N 474.985 4.491 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1 223181738 PBUQPDWOKHLXAR-UHFFFAOYSA-N 466.585 4.008 0 40 JIAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223278450 WMRJKJORYDBLHK-MUUNZHRXSA-N 488.628 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccccc2Cl)cc1 223562652 TZWFZQUKGUTIIS-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccccc1 223789718 RWKGQTGYGZKUAC-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223982719 LYRSLCNDZAOCIF-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3nnc(-c4ccccc4)s3)Oc3ccccc32)cc1 224535000 GFWDVJPDCSWELA-NRFANRHFSA-N 492.582 4.109 0 40 JIAB Cc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224804311 CABRUNHBXBGVKN-LLVKDONJSA-N 471.391 4.445 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 224904271 NRIQSKUARPEKGD-QHCPKHFHSA-N 470.610 4.225 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 224997788 YUFLNUVSTIENEX-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC(C)C)ccc1Br 225489732 POCITPQYCXEFLE-GOSISDBHSA-N 461.400 4.387 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553807 ANROCNGVYGZPEI-IIBYNOLFSA-N 493.025 4.168 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3C[C@@H](C)C[C@H](C)C3)n2)cc1 225930344 SZJPMYGKYWHTEI-ROUUACIJSA-N 454.644 4.054 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccc(F)cc2)cc1 226027243 LLWKYGBQCDQINB-UHFFFAOYSA-N 458.530 4.123 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1C 226065147 FHIUUIPZMOCJFU-INIZCTEOSA-N 495.439 4.145 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)c2ccccc2Cn2cccn2)n1 257289153 PXEYZHHRWQZDPM-DEOSSOPVSA-N 496.571 4.288 0 40 JIAB CN1CCN(C(=O)C[C@H]2CN(C(=O)c3cc4cc(Cl)ccc4o3)CC[C@@H]2Oc2ccccc2)CC1 257301478 RYOIDBWAJAIBLC-RDPSFJRHSA-N 496.007 4.160 0 40 JIAB Cc1nc2ccc(NC(=O)CN3CCC[C@@]4(CC3)CN(c3ccc(Cl)cc3)C(=O)O4)cc2[nH]1 257316466 VFSRMLICQWBIFJ-XMMPIXPASA-N 467.957 4.345 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(F)cc2)C1 260575588 AJHCZVOANIUSQD-WBVHZDCISA-N 468.978 4.156 0 40 JIAB CC1CCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 260707734 BILFNIIANPYPOJ-LJQANCHMSA-N 496.681 4.350 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1 260822934 CWEPFKKICGCDKP-ROUUACIJSA-N 450.560 4.326 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)C2)c1 260833567 ZDZBDZXOYVTLHE-NRFANRHFSA-N 496.633 4.440 0 40 JIAB O=C(Oc1c(Br)cc(Br)cc1/C=C/[N+](=O)[O-])c1ccc2c(c1)OCO2 408534080 LDXUQIQITMYKOL-ONEGZZNKSA-N 471.057 4.407 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2F)cc1C 408551344 KGLXPPISSNRYQM-UHFFFAOYSA-N 474.529 4.154 0 40 JIAB COC(=O)c1cc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)cc(C(=O)OC)c1 408573075 LRBRXRBTPZOTPR-PKNBQFBNSA-N 464.499 4.046 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cccc(OC)c21 408609804 SBHFBFWXLPGXHZ-UHFFFAOYSA-N 477.348 4.195 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408642439 DVVZOAGKKDYDND-ZYNNUQKQSA-N 499.350 4.049 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccccc3Cl)cc2)no1 408646055 NPCQUUWMBVCHKH-UHFFFAOYSA-N 471.897 4.719 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCC1=O 408646881 JAZNMPBBNVNRCZ-LLVKDONJSA-N 453.709 4.424 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c(C)c1 408660222 WNWWSWNRUSQRMQ-IBGZPJMESA-N 477.538 4.363 0 40 JIAB COc1cccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C)cc4)cc3)C2)c1 408668234 VDNCIOSNQXXIHW-IBGZPJMESA-N 474.513 4.331 0 40 JIAB CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccccc1 408760151 SJSJLLQMYXVFOO-YBEGLDIGSA-N 480.327 4.408 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1cccs1 409018158 SVMNPOFXEJCXQL-FJWZAKCXSA-N 496.654 4.300 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c2ccccc21 409136336 SMTRTEZMVPNGEB-XKZIYDEJSA-N 481.549 4.170 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1 409136571 XLPLBHKTEHSYHI-QGZVFWFLSA-N 467.595 4.227 0 40 JIAB C[C@@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)c1 591142834 YSXYXFICLUOGMY-GOSISDBHSA-N 497.567 4.402 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 614837790 LGJJPOZCDPMKBJ-KRWDZBQOSA-N 456.358 4.206 0 40 JIAB COc1ccccc1-c1n[nH]c(S[C@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)n1 684948 VLAQVSPIZXDGQO-FQEVSTJZSA-N 480.590 4.262 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(Cl)c1 941741 WKFCKQBQTMRPKH-NRFANRHFSA-N 497.334 4.383 0 40 JIAB Cc1oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)ccc2c(=O)c1Oc1ccccc1 2108746 ZULAYDAUCPJFTB-XHCCPWGMSA-N 463.530 4.426 0 40 JIAB biogenic COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1 2376215 GKRGPXWHUVXKEC-RISWYLRJSA-N 494.572 4.026 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(OC(F)F)cc1 2629451 BDRMAKDSBRIPJY-INIZCTEOSA-N 498.495 4.346 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCCc4ccccc43)c2)cc1 3221248 MCPMJRGVMKGVPY-XMMPIXPASA-N 450.560 4.328 0 40 JIAB CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4721323 ICWBPLBETGRFDW-HFLBTKGNSA-N 490.552 4.230 0 40 JIAB COc1ccc(OC)c(-c2csc(N(CCCN(C)C)C(=O)COc3ccccc3)n2)c1 6878627 AHEALYLVNGZGRX-UHFFFAOYSA-N 455.580 4.191 0 40 JIAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccccc3)n(C)n2)cc1 8635382 KQMDQVYHMPKEHP-WPYKKVEZSA-N 461.635 4.260 0 40 JIAB biogenic,in-vitro CC1(C)[C@@H](C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)[C@@H]1C=C(Cl)Cl 8691428 NFULZXZXQGMPOX-HLLBOEOZSA-N 450.815 4.447 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccc(F)cc2)cc1 8868978 WMOSYYZKWHEKKD-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)c1ccc(-c2ccc(Br)cc2)cc1 8988478 SPXPYRVVANXIHS-UHFFFAOYSA-N 455.308 4.032 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)cc21 9172113 MKVOTVYWNQOJRT-UHFFFAOYSA-N 473.595 4.244 0 40 JIAB CSc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2C)n1C 9302514 YENRILXBTXLUKC-UHFFFAOYSA-N 455.609 4.066 0 40 JIAB CCCc1nnc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3C)n2C)s1 9302618 KCSYVJULIQZHNM-UHFFFAOYSA-N 468.608 4.391 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9337783 MPOJRIHTUPLEHQ-JOCHJYFZSA-N 450.970 4.096 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 9412553 ZUYRIFJVQHOXBE-UHFFFAOYSA-N 458.515 4.081 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1 9414903 UWXYOUSTIQJENM-UHFFFAOYSA-N 452.927 4.134 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(C)cc2)[nH]c1=O 9454011 QLWKOXWNLRMAHF-IBGZPJMESA-N 452.605 4.481 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)nnc12 9464343 WCFJGJLAMSWLPS-HOTGVXAUSA-N 467.570 4.341 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1oc2ccccc2c1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9518499 JAPSXBKAUYPSGI-MRXNPFEDSA-N 483.480 4.405 0 40 JIAB Cc1ccn2cc(-c3ccc(NS(=O)(=O)c4ccc(I)cc4)cc3)nc2n1 9572155 OHNWAKABEBCAIA-UHFFFAOYSA-N 490.326 4.110 0 40 JIAB Cc1sc2ncnc(OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)c2c1C 9634810 DREGJGBECHVMLA-UHFFFAOYSA-N 466.485 4.181 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NCCc1cccs1 9671208 QMXCIRHQFFWTQL-UHFFFAOYSA-N 455.996 4.495 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C(c1ccccc1)c1ccccc1 9703798 FCHDXILWPQKRCH-UHFFFAOYSA-N 461.521 4.345 0 40 JIAB O=C(NCCSc1ccccc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9724136 FAPMHVJTNCMBTO-UHFFFAOYSA-N 484.599 4.171 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 9724526 SNQQENSHZIYOPN-GFCCVEGCSA-N 459.000 4.234 0 40 JIAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(c2ccccc2F)CC1 9829868 KCSRCLKSJFSYMD-UHFFFAOYSA-N 491.588 4.103 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)N[C@H](C)c4ccccc4)nnc23)cc1 9831420 JGRCCDBECFNLKS-HXUWFJFHSA-N 465.557 4.211 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(C2CC2)n1-c1ccccc1 9847450 RTIMGNRGGWWDDX-UHFFFAOYSA-N 450.564 4.057 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(OC)c1 11548976 PUPQCGVOOQIMRN-QHCPKHFHSA-N 486.634 4.085 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1 12067148 YNQFAMXCDSZNOQ-UHFFFAOYSA-N 474.586 4.062 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)C1 12136553 UXYAPYKOZPUIQH-CEXWTWQISA-N 459.635 4.377 0 40 JIAB CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCCO4)cc1 12140820 CQEPLPCGFRNUDX-UHFFFAOYSA-N 455.580 4.455 0 40 JIAB Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCc2ccccc2[C@@H]1CN1C(=O)c2ccccc2C1=O 12436954 IWSRKBMDBNICSK-UIOOFZCWSA-N 465.553 4.405 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)n(-c2nc(-c3ccccc3)cs2)n1 12441791 YJFFSJFAOIEBAC-QGZVFWFLSA-N 461.522 4.435 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N[C@H](C)c1nnc2n1CCCCC2 12742094 FNMJJQKPUHBAHQ-GZKZCVOOSA-N 452.990 4.410 0 40 JIAB O=C(CCc1ncc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12774367 ZZPOWOZTRQPQDL-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cccc(Cl)c1)C(=O)C(C)(C)O2 12875978 YZJPGIWBLZEIQC-UHFFFAOYSA-N 457.958 4.401 0 40 JIAB CC(C)Cc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c2cccs2)cc1 13006455 PGMFOVGAVXLATM-JOCHJYFZSA-N 456.589 4.459 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)COc3ccccc3OC)c2C)cc1 13109724 NHBNDHKXUIUNDF-UHFFFAOYSA-N 451.519 4.170 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3cc(C)ccc3C)CC2)cc1 13505011 NIXHTIWOSPUSKG-HHHXNRCGSA-N 486.595 4.398 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506529 VZLNWXCTKLXKBA-DEOSSOPVSA-N 494.592 4.235 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)CCc2ccccc2)C1 13858222 WGTUZGNYSAMBBQ-AZUAARDMSA-N 479.042 4.277 0 40 JIAB Cc1nc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)ccc1I 14270754 BPARJLHCFJTMFE-RUDMXATFSA-N 457.724 4.174 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 14273561 PSNSMPOJDDREEC-UHFFFAOYSA-N 455.967 4.381 0 40 JIAB CCc1ccc(OCc2nnc(Sc3ncnc4c3cnn4C)n2Cc2ccccc2)cc1 14285898 OCWWPIRCMAQGIH-UHFFFAOYSA-N 457.563 4.296 0 40 JIAB CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3cccs3)c21 15671047 OTSDALVRYFMBLT-OAHLLOKOSA-N 469.426 4.336 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(C(C)C)cc3)c2=O)=N1 16699860 JVLGGVZVCGIWGH-WLJFKGHSSA-N 466.628 4.372 0 40 JIAB CCOc1cc(C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)cc(OCC)c1OCC 16724032 PZURCUHCAVRMGD-UHFFFAOYSA-N 473.551 4.488 0 40 JIAB Cc1ccsc1CN(C(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1)[C@@H]1CCS(=O)(=O)C1 16749669 IRICYDOFTPFPID-DLBZAZTESA-N 456.029 4.310 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243512 IVAOHKSTAYTWCT-XMMPIXPASA-N 498.543 4.294 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)cc1 18005560 FMBUFUGTVGSATF-UHFFFAOYSA-N 464.635 4.119 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1F 18014696 DNMCCTXZZVBRJY-DIFFPNOSSA-N 465.349 4.452 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19569159 GHPOTCZXBXJUBI-HHHXNRCGSA-N 497.647 4.154 0 40 JIAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccccc4OC)CC3)C2=O)cc1 19797517 VXIOXJNWSYPPJO-XMMPIXPASA-N 465.594 4.108 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 19856261 LQIAUWPUWCDYHS-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929757 DJAQCRIGIRPQNO-UHFFFAOYSA-N 454.548 4.445 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007934 FZFLIBRCXGJJSW-FQEVSTJZSA-N 466.456 4.373 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1OC 20020132 GIYVZXKBYYLWIQ-LJQANCHMSA-N 498.601 4.378 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)ccc1Cl 20489947 VCJIHEKOOQHGHG-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB Cn1nnnc1-c1cccc(NC(=O)c2c3c(nc4ccccc24)CCN(Cc2ccccc2)C3)c1 21560333 LFPLHKTZOVTLMW-UHFFFAOYSA-N 475.556 4.236 0 40 JIAB COc1cc(C(=O)N[C@H](C)c2ccccc2OC)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253779 MWZMATVPEDPNIB-GOSISDBHSA-N 498.601 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3Cl)C2)cc1 22258800 DDMARKOMWXXGHA-CQSZACIVSA-N 471.804 4.450 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN1CCCN(Cc3ccc(Cl)cc3)CC1)O[C@@H](C)C2 22929564 RMXBSCIVSSHNKG-SFHVURJKSA-N 458.002 4.209 0 40 JIAB COc1cc(CNCCNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl 22942537 RHNYKPAZUNVZQB-UHFFFAOYSA-N 478.214 4.015 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)c3nc(-c4ccncc4)no3)n2C[C@@H]2CCCO2)cc1 23076112 MGKGHBXMZULDMM-BEFAXECRSA-N 464.551 4.431 0 40 JIAB Cc1ccc(C)c(CN2CCN(C(=O)c3cn(C(C)C)cc4c(=O)n(-c5ccccc5)nc3-4)CC2)c1 23108699 GFBDOBCUZYWSDV-UHFFFAOYSA-N 483.616 4.295 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccoc1CSC(F)F 24751369 HJEYVEBSEBHGCS-UHFFFAOYSA-N 460.524 4.171 0 40 JIAB COCCOC(=O)c1sc2nc(CSc3nccn3-c3cccc(C)c3C)[nH]c(=O)c2c1C 27999599 DGRBAIOZPKJMII-UHFFFAOYSA-N 484.603 4.191 0 40 JIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCN(C(=O)Nc4ccc(F)cc4)CC3)ccc21 30256805 VBLGBBOJPJKNCU-XMMPIXPASA-N 473.504 4.270 0 40 JIAB O=c1nc(-c2ccco2)c2nc(N3CCOCC3)sc2n1Cc1ccc(C(F)(F)F)cc1 32615690 WVIPRPCPJKRADO-UHFFFAOYSA-N 462.453 4.017 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640912 BBHHWVPIKRSTBO-MJGOQNOKSA-N 483.428 4.480 0 40 JIAB CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCc3ccc(F)cc3)nnc12 33292132 QXJPQGAUJVMVJM-UHFFFAOYSA-N 473.961 4.044 0 40 JIAB O=C(CN1C(=O)C(=O)c2ccccc21)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 33616396 DQRKOQIJFZLEKE-UHFFFAOYSA-N 459.527 4.047 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cccs5)c(=O)n42)c2ccccc2CC3)c1 33759784 ZTGNLOVLYZJQPL-WLGHQHAYSA-N 456.592 4.389 0 40 JIAB COc1ccc(C(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)cc1OC 36685846 WWFCOAHROJLEFY-UHFFFAOYSA-N 480.546 4.003 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(Cc4ccccc4)CC3)cc2)cc1 39768450 FESKVHCXWGRKFD-UHFFFAOYSA-N 479.602 4.347 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CCCCC1 43732336 WBSYZTWNFIGSSA-BBOHXYNISA-N 457.640 4.015 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccc(C)cc2)cc1 64817158 IYWKEOGOIFFHSZ-UHFFFAOYSA-N 491.617 4.408 0 40 JIAB C[C@@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O 71950073 HUZPSHJRSXXXKL-MBSDFSHPSA-N 458.436 4.066 0 40 JIAB CCOC(=O)c1ccc([C@@H]2[C@H](C(=O)OCC)N[C@H](c3ccc(Cl)cc3)[C@@H]2C(=O)OCC)cc1 100913737 QXRSPEKZNVFZJE-DXBBTUNJSA-N 473.953 4.056 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(Cl)cc1OC 107702323 SHQLWAHJFOAAFP-NHDPSOOVSA-N 486.977 4.369 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2ccc(Cl)cc2)cc1OC 108120389 MEPHRVGGOVCLBV-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(Cl)c2)CC1 108273250 WHWQBDVRNVAHFE-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C1=O 169293678 ZOWFYCUQIGXTKQ-SSTWWWIQSA-N 451.350 4.159 0 40 JIAB CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1cccc(F)c1 216824235 ZSVQNWPLHPKGHP-UHFFFAOYSA-N 455.227 4.040 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 222886223 QAUPZBHYRNFYLT-LJQANCHMSA-N 494.563 4.128 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 223079300 NEKNWYRUJGVFHS-HNNXBMFYSA-N 467.404 4.375 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223115818 WCGGGSJUFODDFL-IVZQSRNASA-N 450.551 4.266 0 40 JIAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 223273918 UHBQKJNHVXHSNT-VWLOTQADSA-N 488.584 4.336 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223367872 IEASXDURYULKMJ-GOTSBHOMSA-N 458.543 4.425 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 223562363 WLPQHURLNFZQBY-KRWDZBQOSA-N 460.983 4.151 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 223839333 HNFCSIBHJPKBES-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c(C)c1 224050330 YFPCHFJTCOKLDV-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224146445 WEYSNLHNTMBGAK-RUZDIDTESA-N 499.677 4.099 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1Cl 224277184 FXHIXEVNONNGED-UHFFFAOYSA-N 483.040 4.197 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 225008859 RFEUYLLYHPYTBI-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1C 226053885 XOULYZFGHHBSNZ-UHFFFAOYSA-N 481.412 4.087 0 40 JIAB COc1ccc(-c2nc3sc(=Cc4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1OC 254799794 MARSDRVJOYFNPO-UHFFFAOYSA-N 465.918 4.296 0 40 JIAB CC(=O)N(c1ccccc1)[C@H]1COC2(CCN(Cc3cccc(Oc4ncccn4)c3)CC2)C1 257246013 ISBKOWKZHJVJIR-XMMPIXPASA-N 458.562 4.446 0 40 JIAB CN1C(=O)C2(CCN(Cc3ccccc3OCCN3CCCC3)CC2)C[C@H]1Cc1ccccc1 257283562 OYVPEMWZRVKJHK-AREMUKBSSA-N 461.650 4.217 0 40 JIAB CCN([C@@H]1CCOC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)C1)S(C)(=O)=O 257342474 ZOUFQSZDMDOEGO-JOCHJYFZSA-N 458.624 4.274 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1 408555069 FRZLMRTUHRIQRC-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1)C(=O)NC1CCCCC1 408593877 QKBIIVFACLJADS-HNNXBMFYSA-N 481.412 4.466 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCCC2)cc1 408602742 AQFBXMXUALAAFA-UHFFFAOYSA-N 458.624 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccc(F)cc2)cc1 408621863 PNCWQGXUMVMZTG-IBGZPJMESA-N 470.566 4.167 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(Cl)c(OC)c(OC)c3)C(=O)O)n[nH]2)c1 408634243 SPOFMWDLBAENLY-IDUWFGFVSA-N 477.926 4.377 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)cc3)C(=O)[C@H]2C1 408637848 AKAPOUTZSUJRSA-HSQYWUDLSA-N 492.959 4.453 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1C 408638999 DTTWQTSLDGQYSW-QFIPXVFZSA-N 470.525 4.335 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408650910 BWDHNSDDFXTHOV-RWJCITIMSA-N 488.584 4.496 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 408651262 CXLPKLGFQYZADI-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408654440 BPOPNKHWSBXVBS-GDIGMMSISA-N 468.937 4.370 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408656271 HNSJFBBWWLWNQV-WDJPJFJCSA-N 482.536 4.478 0 40 JIAB COc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 408658207 IGUZHIROOHKIHR-UHFFFAOYSA-N 469.719 4.012 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408661524 XFZATTVKAXNMOW-BMHXQBNDSA-N 489.330 4.404 0 40 JIAB CCOc1c(Br)cc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O 408897651 SJCSWVJLIXFQFE-NVNXTCNLSA-N 480.181 4.381 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 408921091 SCZBPDLPDYNDLF-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1C 408972295 QUNNWRPDKCNSPE-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1oc(CN2CCc3ccccc3C2)cc(=O)c1O 524729231 KMRAVBZVERRGTM-SFHVURJKSA-N 473.447 4.016 0 40 JIAB biogenic COc1ccc(OC)c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)c1 1346506 XAXFJJBRNBRHBO-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB CN(C(=O)Cn1c(CS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc21)c1ccccc1 1400654 BITOQWUCDFYRQM-UHFFFAOYSA-N 453.951 4.327 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(OC)ccc32)cc1 2690149 ALKSXACWWZCVRQ-UHFFFAOYSA-N 456.498 4.197 0 40 JIAB Cc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(F)cc5)nc34)c(C)nc2s1 2786422 JIJHOJXKJBHIMZ-UHFFFAOYSA-N 484.463 4.245 0 40 JIAB O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1nc2c(F)c(F)c(F)cc2s1 3288575 YZTGJVMOCCZEHL-UHFFFAOYSA-N 475.404 4.354 0 40 JIAB CC(C)C[C@H](NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 6135110 ADTBPBRBRHDXDW-ICBIFTLVSA-N 460.530 4.325 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(c3nc4c(C)c(Cl)ccc4s3)CC2)cc1 8601732 QWAPSPQGWVOPTL-UHFFFAOYSA-N 478.039 4.079 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CCCC(=O)O)n1 8623176 WEMVPNGCNNVIKZ-SXLOBPIMSA-N 490.526 4.020 0 40 JIAB biogenic,in-vitro Cc1ccccc1CSc1ncc(Cl)c(C(=O)N(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)n1 8917602 MDGAKIRFUBZKHJ-KRWDZBQOSA-N 492.022 4.153 0 40 JIAB CC(=O)Oc1cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(C)c2cc1Cl 9410392 DBNGFICZMVDOPK-UHFFFAOYSA-N 470.884 4.202 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)/C=C/c3ccco3)ccc2N2CCCC2)cc1 9444333 AEDVQMFBOLMHQE-ACCUITESSA-N 467.547 4.341 0 40 JIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccc(F)c(Cl)c1 9569064 CCWPTYWKEBGGDY-UHFFFAOYSA-N 478.336 4.201 0 40 JIAB CCCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2nnnn21 9593990 ILOSQPQATYIHDT-LJQANCHMSA-N 469.343 4.152 0 40 JIAB COC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C)C2 9629913 ANLKOOYZFCOGHV-LBPRGKRZSA-N 455.985 4.115 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)CC2)cc1 9635240 JZZXGUAMNGCLCL-UHFFFAOYSA-N 496.614 4.111 0 40 JIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O 9711950 ULYNBNLEAQCVBJ-LVXARBLLSA-N 469.557 4.243 0 40 JIAB O=C(N[C@H](CC(=O)N1CCN(C(=O)c2ccccc2)CC1)c1ccccc1)c1ccccc1Cl 9727754 HFSPHNJTWVSNIR-XMMPIXPASA-N 475.976 4.186 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)c1cc(C)n(-c2cc(C)on2)c1C 9952265 MBHIJZIHOWEVPT-UHFFFAOYSA-N 465.579 4.194 0 40 JIAB COc1cc(CN(C)C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)ccc1OC(F)F 12759048 BNWZODTWHBCDQS-UHFFFAOYSA-N 485.512 4.394 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 12875295 LWOMAUDUGBFCHN-HDICACEKSA-N 455.599 4.043 0 40 JIAB Cc1c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)oc2ccc(Br)cc12 12926809 ZNHQFKWYAMILPU-UHFFFAOYSA-N 474.330 4.039 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(F)cc2)cc1 12932963 HQMYBIATWXMEMW-IBGZPJMESA-N 470.566 4.167 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@H](c1ccco1)N1CCCCC1 12976396 FGJQWGQGQXWLKV-WOJBJXKFSA-N 464.031 4.128 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3ccnn3C3CCCCC3)ccc2Cl)C[C@H](C)O1 12989064 WTGOZGNPODVVTL-HOTGVXAUSA-N 481.018 4.092 0 40 JIAB CCc1cc2oc(=O)cc(COC(=O)[C@@H]3CC(=O)N(c4ccccc4OC)C3)c2cc1Cl 13069837 NOFUDXPBKNYAQP-OAHLLOKOSA-N 455.894 4.114 0 40 JIAB O=C(CCCc1ccc(Br)s1)NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 13114471 KFWODGCTBWWZRA-UHFFFAOYSA-N 498.402 4.360 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)c1 13506954 MENZEIZQFFTYCC-SANMLTNESA-N 489.572 4.160 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NC1CCCCC1 13591545 WBSYZTWNFIGSSA-MTSNRIFQSA-N 457.640 4.015 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCSCc2ccccc2)cc1)c1ccccc1 13615184 AMCXTGWMMILXJM-UHFFFAOYSA-N 454.617 4.316 0 40 JIAB O=C(c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1)n1cc(Br)cn1 13642431 ZUOLMXCVQCYNGK-UHFFFAOYSA-N 458.675 4.393 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 13680206 KBWGYUDAAGFGCJ-UHFFFAOYSA-N 492.041 4.459 0 40 JIAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3ccc(NC(=O)C(C)C)cc3)s2)CC1=O 13944548 WURGBBAWAJDRTP-KRWDZBQOSA-N 463.563 4.214 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)o2)c(C)c1 16047617 ZQQNYPNSKBLAMU-UHFFFAOYSA-N 474.542 4.357 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)/C=C/c1ccccc1 16098271 QKAYMYLVQFTGQN-DTQAZKPQSA-N 464.609 4.061 0 40 JIAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1OCc1ccccc1F 16195888 RZDVSDKTGDDPIT-UHFFFAOYSA-N 478.973 4.046 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 16576323 WPPYEKNOLHMMTR-QFIPXVFZSA-N 450.604 4.058 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)C1=O 16694910 VSYPVGJRFHLDFQ-DEOSSOPVSA-N 463.563 4.124 0 40 JIAB COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 17249197 SQSXVIUUCXLCSR-QHCPKHFHSA-N 453.560 4.149 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(OC)c(S(=O)(=O)Nc2ccc(C)cc2)c1 17960423 NCLUOMOWXGYAIT-UHFFFAOYSA-N 496.585 4.238 0 40 JIAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@@H](c1ccco1)N(C)C 21309241 WRYCUFKRUXWDCT-QAPCUYQASA-N 482.631 4.285 0 40 JIAB CCc1ccccc1NC(=O)Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O 23108862 AOUMOOGRMFDKLT-UHFFFAOYSA-N 465.604 4.383 0 40 JIAB O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 29905583 KNPDYNKOIKEPDX-UHFFFAOYSA-N 491.548 4.111 0 40 JIAB O=C(c1ccccc1OCc1nc(-c2ccccc2)no1)N1CCN(Cc2ccccc2)CC1 33012858 GNTGACNUHPMKAH-UHFFFAOYSA-N 454.530 4.274 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2 33331769 WBEMPVIWSKEFJX-UHFFFAOYSA-N 488.972 4.272 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 35062667 IVMHYACNCQQRSH-QDSKXPNFSA-N 466.578 4.500 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccs3)cc2c1 35314696 GSAOCILLELHESO-XMMPIXPASA-N 476.554 4.403 0 40 JIAB CCc1cccc2c1NC(=O)[C@@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 35807384 MERVUSSRRGAVCO-SMVSGJMUSA-N 477.564 4.264 0 40 JIAB biogenic Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)c1 37020852 QKIASYXANKRPGJ-UHFFFAOYSA-N 464.031 4.363 0 40 JIAB O=C(CSc1ccccc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1)N1CCCC1 37101586 YJRWULPMGXEGNP-UHFFFAOYSA-N 491.579 4.378 0 40 JIAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2nc(N3CCC(C)CC3)sc2c1=O 38653196 LGUHXGBOVQBGGX-UHFFFAOYSA-N 492.070 4.171 0 40 JIAB COc1cccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)c1 40040041 AJGWESBRLBVFJW-XMMPIXPASA-N 493.629 4.316 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1ccccc1 44792534 NCLQVSSVFMFJNX-UHFFFAOYSA-N 454.979 4.429 0 40 JIAB C[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc(C(C)(C)C)cc1 44906150 QWKVTDXXDDWAMO-XOBRGWDASA-N 450.988 4.042 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c1 57472930 QYVSXOLNSCXCNF-UHFFFAOYSA-N 465.962 4.226 0 40 JIAB CC(=O)Nc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)c(F)cc1F 58154280 YIGZYIPOOOASBU-UHFFFAOYSA-N 465.522 4.129 0 40 JIAB Cc1c(C(=O)N2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)oc2ccc(F)cc12 62715772 XNBKCDHDDFLSLC-UHFFFAOYSA-N 479.430 4.175 0 40 JIAB C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85889192 NHESOHMXNSEJIW-HWZSZQGASA-N 475.633 4.398 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OC)ccc3n2C)cc1 100821051 YVUCRIRYPNGMJM-QPLCGJKRSA-N 495.626 4.200 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccco2)c2sc(=O)[nH]c2S[C@H]31 100843581 QBMOWYYXFKRTOK-YTVZUHNZSA-N 484.986 4.361 0 40 JIAB Cc1ccc(N2C(=O)NC(=O)/C(=C(\NCCc3c[nH]c4ccc(F)cc34)c3ccccc3)C2=O)cc1 101380899 WRWNCNHDHWVTBS-OCOZRVBESA-N 482.515 4.442 0 40 JIAB O=C1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(F)c1 102242040 JLGCFPSWLNTVDT-DEOSSOPVSA-N 461.512 4.004 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102721419 TVAZPMIFQMFVAP-YPAWHYETSA-N 450.878 4.105 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)cc1 103537626 RWYODHDVICUORP-YAOOYPAMSA-N 492.531 4.171 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCC[C@@H](NC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)c2cc1C 109041997 OZXFILOLKOWSRY-RBBKRZOGSA-N 497.636 4.138 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223004828 JLVMSEFCPCCPFA-HSZRJFAPSA-N 457.574 4.442 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1OC 223131637 MHMARKHDTWSOJF-DEOSSOPVSA-N 460.574 4.159 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223179241 BAWIOSBIIYFWAD-HXUWFJFHSA-N 478.614 4.398 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223691798 FSCDHMYQMIOZKD-DEOSSOPVSA-N 477.605 4.095 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(C)c1 224063264 AKWJTTZRBQYFNZ-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB Cc1ccc([C@H]2SCCN2S(=O)(=O)c2cc3cc(Br)ccc3oc2=O)cc1 224138023 DKXZUZFPEHDXLZ-GOSISDBHSA-N 466.378 4.300 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)cc1C 224204148 BDQPQRGNTWSQEB-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1cccc2ccccc12 224782129 IDYTUHSZQKRLLY-UHFFFAOYSA-N 484.628 4.388 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224844305 XBLRAJQURFQECC-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224965247 XSZHYHNWZBOLGT-HSZRJFAPSA-N 469.651 4.290 0 40 JIAB C[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 225160981 WBNOCBUZZDJWTI-ZDUSSCGKSA-N 483.040 4.277 0 40 JIAB CCc1nc2ccc(NC(=S)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2s1 225229140 OIEZYEVGHZOCQM-UHFFFAOYSA-N 460.650 4.130 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl 225469625 LIQKPBPURXRDSF-LBPRGKRZSA-N 458.183 4.462 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014449 OIIOTDBPWPAADV-GOSISDBHSA-N 482.654 4.104 0 40 JIAB COc1ccccc1N1CCC(N(CC(=O)O)Cc2ccc(Br)cc2F)CC1 257287604 PQQYSXFJEWJVMS-UHFFFAOYSA-N 451.336 4.152 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@@H]2C1 408641479 LVWYCTLNLNMWHG-URZJWIJPSA-N 478.932 4.144 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408657476 UHPJDYGFBRREHY-ZXJYCPGTSA-N 480.948 4.174 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408659730 MTVRUJSOYVDNAM-KDURUIRLSA-N 474.435 4.181 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)cc1 408669650 RSPHBQIZNNPUHU-IBPUDULPSA-N 474.557 4.133 0 40 JIAB CCN(CC)C(=O)[C@H]1CCCN(C(=S)Oc2ccc(C(=O)Nc3ccc4nccnc4c3)cc2)C1 408975537 MRVDZTZOOWGEQN-IBGZPJMESA-N 491.617 4.126 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409358024 JRNNYMZBDDWDGM-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)cc1C 409411272 VTLFGBJFTIRPJA-UHFFFAOYSA-N 477.630 4.371 0 40 JIAB Cc1n[nH]c(C)c1CCC(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1 643558191 LMKFIGBKFOHQIU-UHFFFAOYSA-N 466.626 4.341 0 40 JIAB O=C(N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl)c1ccco1 855860 DVRZFVKMBNURDI-LBPRGKRZSA-N 471.591 4.455 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3C)o2)cc1 857428 SBPGPNITUMKWFU-UHFFFAOYSA-N 481.315 4.389 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)N1CCCc2ccccc21 910983 VJJCHHBOWZPPCE-QHCPKHFHSA-N 458.566 4.211 0 40 JIAB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C(=O)OC(C)C)c1C 995949 XXSZMBZMKHJPGA-PKNBQFBNSA-N 472.563 4.484 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1 1340601 GKESREAXWKTTFS-UHFFFAOYSA-N 458.971 4.052 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373207 JQFDFYKKFRSRSA-UHFFFAOYSA-N 482.563 4.407 0 40 JIAB C[C@](O)(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cccc(C(F)(F)F)c1 1388645 IJCQKSAHDFHGAE-KRWDZBQOSA-N 469.403 4.029 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2124470 ZIOIZKBNJBSFQR-MHECFPHRSA-N 471.509 4.128 0 40 JIAB biogenic Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2-c2ccc(C)cc2)cc1 2196791 QHSYQGSJHHWWJG-UHFFFAOYSA-N 487.585 4.293 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 2339305 AGIJEKOMEJSNQJ-UHFFFAOYSA-N 491.594 4.453 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 2364958 JQRXHQDSRHDJNG-KCTCVGQSSA-N 457.914 4.139 0 40 JIAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2)N1CCc2ccccc2C1 3011156 SIOIPOUKXKLGOO-DYESRHJHSA-N 470.451 4.471 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3260145 ASVZDHJIFGZTKZ-KRWDZBQOSA-N 483.553 4.355 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3C[C@@H](C)C[C@H](C)C3)nnc12 3524427 YXTAGXDWDKOXEE-IRXDYDNUSA-N 475.618 4.247 0 40 JIAB O=C(c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4374466 CDPOFXVLELFQGF-NJAFHUGGSA-N 498.347 4.226 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(C)cc1 6078362 KQTWFCVDBKLQQD-UHFFFAOYSA-N 466.607 4.106 0 40 JIAB C[C@@H]1CCCN(C(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)C1 6144230 KJENRFIWHRYPTK-QGZVFWFLSA-N 451.954 4.033 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 8755581 IWSXVSOFRTWMPF-XZOQPEGZSA-N 490.629 4.307 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n[nH]2)c1 8845329 KAFXKVOOUJSQID-QGZVFWFLSA-N 468.579 4.215 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)C1 8896154 UYCKRJNXEHALTB-SVMVAKDDSA-N 494.057 4.167 0 40 JIAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9255376 UVCHDVSTAFOQTG-UHFFFAOYSA-N 472.950 4.406 0 40 JIAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)cc1Cl 9263496 RWERLSIIBGJQRW-UHFFFAOYSA-N 469.998 4.030 0 40 JIAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9314979 LGNZKSHRGBLOBD-SIBVEZHUSA-N 461.587 4.175 0 40 JIAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 9327963 CVMKWRWIHLSURO-KDOFPFPSSA-N 498.480 4.364 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@@H]2CCCO2)cc1 9441405 WSSFWBJRWUDFGI-KSSFIOAISA-N 473.986 4.300 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2nc3ccccc3[nH]2)c1 9467266 CJWKWIKGUCSESH-UHFFFAOYSA-N 468.966 4.362 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2Cl)ccc1C 9613483 JDUQJTKZTDGJFT-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COCCn1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2nn(-c3ccccc3)c(=O)c-2c1 9661598 GHSZZKPEWCCAIW-UHFFFAOYSA-N 456.424 4.056 0 40 JIAB O=C(Oc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 9730272 ZSJBWEUVWSVSRU-UHFFFAOYSA-N 471.918 4.035 0 40 JIAB Cn1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c2ccccc21 9745733 GJXUCNXPUVTBNC-UHFFFAOYSA-N 463.515 4.003 0 40 JIAB CCOCc1c(C(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)oc2ccccc12 9798273 YIECJGALGHJQAZ-UHFFFAOYSA-N 492.963 4.131 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(NC(=O)c3ccc(OC)cc3)c2)cc1 9908182 HVTUSJAYOAZUQB-UHFFFAOYSA-N 461.518 4.045 0 40 JIAB O=C(c1ccccc1)c1ccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 9953681 ZFGAYYFPQNFEML-RUZDIDTESA-N 454.526 4.338 0 40 JIAB CCOc1ccc(C(=O)CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1 9957229 YYTDETABWWWCPR-UHFFFAOYSA-N 458.580 4.170 0 40 JIAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9980668 CCAJHOBEDWYMBH-FQEVSTJZSA-N 496.658 4.424 0 40 JIAB NC(=O)[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(F)cc1 10432962 XEZKYHXMEWJCAL-RTWAWAEBSA-N 462.506 4.238 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10441676 RTNXTHAKMZKENY-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCSCc1ccco1 11119947 OHSXSACTLOADCH-UHFFFAOYSA-N 456.589 4.067 0 40 JIAB COCCn1c(SCC(=O)N(C)Cc2c(F)cccc2Cl)nc2sc3c(c2c1=O)CCC3 11147918 PKRLIEIESFFGJL-UHFFFAOYSA-N 496.029 4.136 0 40 JIAB Cc1ccc(-n2nnc3c(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)ncnc32)cc1 11758586 KCOCZGGCZSGIQC-UHFFFAOYSA-N 460.441 4.148 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 12546640 PCQAUHRONJYXKT-UHFFFAOYSA-N 494.557 4.324 0 40 JIAB CN(C)[C@H](CNC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1)c1ccccc1 12556796 YFAYVKCDKDKWPG-LJQANCHMSA-N 459.413 4.350 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@@H]1c1ccncc1 12557310 WXMOPDQOUWROTH-JOCHJYFZSA-N 479.558 4.021 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)c1C 12631537 KCTHSJKBKMELEJ-XMMPIXPASA-N 451.592 4.137 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)c1 12714319 WGBHROXCKPAUQW-VWLOTQADSA-N 489.551 4.268 0 40 JIAB CN(Cc1c(F)cccc1Cl)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 12876131 IOTSWTZIIJESBR-CQSZACIVSA-N 495.823 4.115 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cnc3ccccc3c2C(F)(F)F)c(C)n1[C@H]1CCS(=O)(=O)C1 12876377 YLPQIEGJGJWKKM-HNNXBMFYSA-N 494.491 4.071 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)ccc1F 12904057 ZCWJDTQHXMOINM-UHFFFAOYSA-N 481.545 4.467 0 40 JIAB CCCN(CCC)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)c(OC)cc2OC)c1 12933163 RLQVFISVZDWVQM-UHFFFAOYSA-N 454.976 4.420 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc2c(c1)OCCO2 12991952 FTNDGKYKPTTWEG-INIZCTEOSA-N 486.977 4.427 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c(C)c1 13022350 MEOOHRGENDQXLR-UHFFFAOYSA-N 483.565 4.262 0 40 JIAB Cc1c(C(=O)O)sc2[nH]c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nc(=O)c12 13076022 QJXHYWSVCDRRQI-UHFFFAOYSA-N 481.555 4.301 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3)nnc12 13085702 DMSSAOSCEBUOJK-HDICACEKSA-N 476.606 4.204 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)/C(=C/c3ccccc3)NC(C)=O)c2C)cc1 13100718 CZIFBISOKFYZPF-ONUIUJJFSA-N 474.557 4.259 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@H]12 13388209 BRHCYBCSCYNYAA-YWCCWUOUSA-N 473.566 4.269 0 40 JIAB biogenic Cc1ccc(CN2C(=O)NC(=O)[C@@]3(Cc4cc5cc(C)ccc5nc4N4CCCC[C@@H]43)C2=O)cc1 13577132 YZLAAQMHYIUORF-LXFBAYGMSA-N 468.557 4.032 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)N1CCCCCC1 13581573 QPJGFXQQXGEFTA-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(Cl)cc4)C3)s2)cc1 13944609 RTIFOUQXVKEDKH-CQSZACIVSA-N 469.954 4.313 0 40 JIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14706986 REPITOJNAFBYKB-UHFFFAOYSA-N 488.931 4.104 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 15128716 OGKWRKYZXXSMCL-CQSZACIVSA-N 468.859 4.456 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCC2 16480682 WCSBQXXNSMLZOX-UHFFFAOYSA-N 451.573 4.042 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 16691871 ZDSMCANBWHVZCL-UHFFFAOYSA-N 486.977 4.229 0 40 JIAB CC[C@H](OC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)C(=O)Nc1cc(C)on1 16809335 KIMXALMRSGYHNG-RDJZCZTQSA-N 456.326 4.005 0 40 JIAB CCCn1nc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc3cc(OC)ccc3nc21 17246900 RIXVWPPUFIRXLZ-UHFFFAOYSA-N 450.495 4.281 0 40 JIAB COc1cc(Br)c(CC(=O)OCC(=O)c2cc(C)n(-c3nccs3)c2C)cc1OC 17894602 PQEGSKOIQGBSIX-UHFFFAOYSA-N 493.379 4.299 0 40 JIAB Cc1c(C(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)oc2ccc(Br)cc12 18133510 QTOOBOAXMDULJB-UHFFFAOYSA-N 474.330 4.039 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19818253 CDIFPJJIZKWOCQ-VXKWHMMOSA-N 465.550 4.215 0 40 JIAB O=C(Nc1cc(F)ccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930998 AQSMDRPYDNQSMK-FQEVSTJZSA-N 450.894 4.147 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004733 LYRFUTHNDTYQAI-DEOSSOPVSA-N 464.587 4.343 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2ccccc2Cl)cc1 20012571 NGRYFMNOWUZTCW-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(F)ccc2F)CC1 20017600 HOEMUGRHDKZVIM-UHFFFAOYSA-N 452.523 4.136 0 40 JIAB CC(=O)CCCSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20436422 CRPDVPVSNSRSCC-UHFFFAOYSA-N 472.636 4.389 0 40 JIAB Cn1c(CN2CCN(C(=O)C3CCCCC3)CC2)nc2cc(NC(=O)c3cccs3)ccc21 20622971 TZQLDTYOZKPNBS-UHFFFAOYSA-N 465.623 4.112 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3cc(F)ccc3F)c2)c1 20628184 GBRBXNXHZMDSSB-UHFFFAOYSA-N 452.504 4.183 0 40 JIAB O=C(c1ccccc1OC[C@@H]1Nc2ccccc2C(=O)N1c1ccccc1Cl)N1CCOCC1 21085594 KBKNVXCHTYYKJK-XMMPIXPASA-N 477.948 4.290 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1)c1ccccc1 22233441 OTNOHRAGPQWNQW-GOSISDBHSA-N 456.539 4.048 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cccs1 22732398 RVPOEHRXEIHZBG-OAHLLOKOSA-N 457.415 4.391 0 40 JIAB COC(=O)C1CCN([C@H](c2ccc(C)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852372 NQEQCBOIUFRWFY-GOSISDBHSA-N 452.536 4.039 0 40 JIAB COc1ccc(CN2CCN(Cc3nc4scc(-c5ccc(F)cc5)c4c(=O)[nH]3)CC2)cc1F 22914978 XOBRMOJSXPAYAK-UHFFFAOYSA-N 482.556 4.256 0 40 JIAB CCNc1nn(CC(=O)Nc2ccc(F)c(Cl)c2)c(N)c1-c1nc(-c2ccccc2C)no1 23125427 IACCOQFOWOKMAP-UHFFFAOYSA-N 469.908 4.354 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)Nc1ccc(CN2CCOCC2)cc1 24572576 WEUFBHXRGRYLGP-JOCHJYFZSA-N 486.616 4.403 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NCc2cc(=O)n3cc(Br)ccc3n2)cc1 26798000 PNSQGCPWIVMPOR-UHFFFAOYSA-N 479.334 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2Sc2ccccc2)cc1 28209625 AHDYRAQAGFHQBY-NRFANRHFSA-N 466.584 4.465 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCCC2)cc1 28289915 PAEMSBSILZQIOG-LJQANCHMSA-N 471.351 4.131 0 40 JIAB CC[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc(OC)cc1 30857844 WAWKWLYGEIEGTR-XMMPIXPASA-N 468.575 4.410 0 40 JIAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c1 32640269 TVYACROWKBPNCF-MOPGFXCFSA-N 498.457 4.324 0 40 JIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc3c(c2)C[C@H](c2ccccc2)OC3=O)cc1 32721734 VBUHKHADJNCBQM-HSZRJFAPSA-N 451.482 4.358 0 40 JIAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)c1 32859587 GXMWRCJOFSCJLI-IBGZPJMESA-N 489.372 4.139 0 40 JIAB CCOc1ccccc1-c1noc(-c2cn(CC)c3cc(N4CCOCC4)c(F)cc3c2=O)n1 33255996 QZHOSFKGXZRGGX-UHFFFAOYSA-N 464.497 4.113 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(Cl)cc3Cl)C2=O)cc1OC 34896820 FJBLSSTUKRDDRW-VCHYOVAHSA-N 481.357 4.477 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@H]1c1nc2ccccc2s1 35301329 SYBHGIDVYKJNEW-WBVHZDCISA-N 461.634 4.122 0 40 JIAB Cn1c(=O)c2c(-c3ccc(F)cc3)csc2n2c(SCC(=O)Nc3ccccc3)nnc12 35315161 QAXCQVMVARHXLJ-UHFFFAOYSA-N 465.535 4.180 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 38655134 SYYBLWWAEDBNKO-UHFFFAOYSA-N 497.976 4.443 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccc(Cl)cc3)c12 39556456 KBCNFMVUXYPATD-MTJSOVHGSA-N 482.005 4.478 0 40 JIAB CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)N[C@@H]1c1ccc(OC(F)(F)F)cc1 40152344 PNIJXWSIGKFNOC-GOSISDBHSA-N 458.433 4.134 0 40 JIAB COc1cccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c5c(sc4n3)CCCC5)cc2)c1 41085961 JMFIUJYMEURNSJ-UHFFFAOYSA-N 489.553 4.253 0 40 JIAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccc(-c4nnc5n4CCCCCC5)cc3)cnc12 57992768 XFMUDDUMIUQTLY-UHFFFAOYSA-N 456.550 4.109 0 40 JIAB CC(=O)N(C)c1nc(CS(=O)(=O)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cs1 58175686 FWEFQCUQLLCUMN-UHFFFAOYSA-N 466.588 4.094 0 40 JIAB Cc1ccc(N2CCN(c3c(C(=O)N4CCOCC4)cnc4ccc(Cl)cc34)CC2)c(C)c1 67288056 IZMFCQQEXOKSJP-UHFFFAOYSA-N 464.997 4.304 0 40 JIAB COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96113722 ZFYYZUGRXZNJPU-MRXNPFEDSA-N 490.464 4.304 0 40 JIAB biogenic COc1ccc(C2=C[C@@H](c3cccc(Br)c3)n3nc(CCCO)nc3N2)cc1OC 100806500 ZZCHWPYRGSILJR-SFHVURJKSA-N 471.355 4.039 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1cccnc1 100901972 JHNDDECNWMYHER-UDCICVEGSA-N 496.013 4.163 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101078209 FDMIDSMXACLHQP-RWAISMCRSA-N 491.385 4.052 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cccc(O)c3)[C@@H]2C(=O)N1c1ccc(Br)cc1 102733968 QITWALHMIOPLRD-ACRUOGEOSA-N 465.303 4.206 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 107576712 ZGUWGUKSEJCGGC-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 108285870 OGDPAKBFUZTGGP-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccccc1 223181293 KKGMRVAQABXTPR-SXOMAYOGSA-N 489.689 4.243 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1 223972587 FYHVMKDIOCOCEL-JLPGSUDCSA-N 473.598 4.266 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCc3ccc(Cl)cc3)c2)CC1 224107605 MACYBKJRHVNIPX-UHFFFAOYSA-N 455.407 4.387 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224239048 HIEPPHJHBSFUPY-FQEVSTJZSA-N 453.004 4.471 0 40 JIAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4ccc(OC)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257200378 ADACMFWOFQKBJX-JKKPUEDXSA-N 488.625 4.464 0 40 JIAB CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1 257236700 HDHSJRNLBKMOQH-UHFFFAOYSA-N 478.618 4.007 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)cc1C 260734456 IJFLYTBBCXRQJT-QFIPXVFZSA-N 466.603 4.264 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)NCCOc1ccccc1C(C)C)S(C)(=O)=O 260915010 CEPGKMYEBVOTGV-QGZVFWFLSA-N 453.004 4.122 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C 260951633 YRPYJIFSCSJLPR-WZONZLPQSA-N 458.624 4.314 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408643493 AGRKCFVRFXYZAR-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408665955 ZTJFQSNHRQVMCF-DKZVUGQWSA-N 450.922 4.086 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408670301 XBJNFCQCULNGRO-CALCHBBNSA-N 475.328 4.469 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408670415 SGDVDHGISWDPIB-JBWVFTETSA-N 494.547 4.334 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1 409126706 MQUQWLUNINHCAF-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 409141757 JZFMTUBYYVHKOM-MTJSOVHGSA-N 483.977 4.294 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc(Cl)c1O 409170589 WMTMGSNMHPYBQY-YVLHZVERSA-N 462.911 4.128 0 40 JIAB COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 409191975 RLNCWZCGNJHNET-BHIFYINESA-N 495.362 4.188 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)n1C 409357177 HQXCDWGOVVOLMM-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 409408007 BKHBODTUPNYWGH-HXUWFJFHSA-N 479.602 4.027 0 40 JIAB O=C(O)CCC(=O)O[C@@H]1C=C[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 504202253 WTPNDFVLBUPONQ-DSUISPLISA-N 454.948 4.411 0 40 JIAB in-vitro Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)COc1cccc(N(C)C)c1)CCOCCO2 643572920 PIDJUIDGISQEQG-UHFFFAOYSA-N 474.601 4.468 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C3CCCCC3)Cc3ccccc31)N2C(=O)COC 643580388 WQDMHWZWVLSRQW-RPWUZVMVSA-N 455.643 4.364 0 40 JIAB CC(C)OC(=O)CCC/C=C/C[C]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(C(F)(F)F)c1 1560411771 ZIOFEIHENOORHF-IFACETPNSA-N 499.546 4.386 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2cccc(OC)c2)c1C 871561 IJWVOQFBGFZZLQ-UHFFFAOYSA-N 454.504 4.122 0 40 JIAB O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)N1C[C@H]1CCCO1 953982 XWOAKFYVXMTWJJ-KBMIEXCESA-N 473.554 4.399 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1376383 QZGBHONDPYMREW-MHZLTWQESA-N 495.539 4.124 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCc4ccccc4)CC(=O)N32)cc1 2112089 FOSBKXCTEXKVKY-WNJJXGMVSA-N 479.580 4.494 0 40 JIAB biogenic Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc12 2633981 INASXXKNUQQGNJ-CQSZACIVSA-N 481.505 4.125 0 40 JIAB O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 2644755 YWGCINMIYNLPPN-UHFFFAOYSA-N 460.905 4.076 0 40 JIAB COc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1C(C)=O 2646439 QUAYIKWFUNBPKU-UHFFFAOYSA-N 457.118 4.440 0 40 JIAB CCOc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2cccc(OC)c2)cc1 2664656 NZFXUBSQIYTIGM-UHFFFAOYSA-N 486.557 4.196 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C 3643469 CILSVTCAWFKCEX-SFHVURJKSA-N 462.483 4.190 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n3n2)cc1 3649170 DSRVFYIPKKREIJ-JWGURIENSA-N 463.559 4.250 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)c1 4176406 ZJXVHARQGIELEM-HRZAVBMWSA-N 474.310 4.288 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCC(Cc2ccccc2)CC1 8687687 PVQGKFFWSQEPOA-UHFFFAOYSA-N 481.637 4.214 0 40 JIAB Cc1ccccc1CN(C)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 8723991 KDUJGPUQDNIJMG-IBGZPJMESA-N 472.010 4.288 0 40 JIAB COCc1c(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)sc2cccc(F)c12 8734476 DAAIUJKJEPEOAH-AWEZNQCLSA-N 469.538 4.023 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](CCSC)C(=O)N1CCCC1)CC2 8764213 CFBSHOWNRDIYET-DHLKQENFSA-N 497.661 4.105 0 40 JIAB biogenic COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810191 MZJRBBJARHQFPA-UHFFFAOYSA-N 462.930 4.261 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)c1 9120774 YDLSKDCIHSUBJH-UHFFFAOYSA-N 497.580 4.334 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCCCCC1 9356171 JNTSUOFQGGVISE-UHFFFAOYSA-N 485.375 4.414 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cc4ccccc4)cc3)s2)s1 9367052 DRBSOGIANZOGKX-UHFFFAOYSA-N 482.616 4.272 0 40 JIAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 9409291 PHPXHGQQPGKGBY-RUZDIDTESA-N 465.550 4.288 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9428453 PJBHTCSPLDSABY-NAVOZUGXSA-N 485.927 4.110 0 40 JIAB Cc1cccc(-n2c(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9780004 DYRCTJYAMRWWLI-XXBNENTESA-N 477.634 4.087 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(F)cc3c2=O)cc1 9857177 WBCROIOYPZTVHS-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB CCCCOc1ccc(CN2C(=O)[C@@]3(SC(NC(C)=O)=NN3C(C)=O)c3cc(C)cc(C)c32)cc1 9925777 QJXBLPWILREGLR-SANMLTNESA-N 494.617 4.184 0 40 JIAB COc1ccc(C(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c(OC)c1 9958463 HPVXARKVQINBQX-UHFFFAOYSA-N 490.585 4.252 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1Cl 9962633 KLTNRIWSAIETHQ-UHFFFAOYSA-N 466.003 4.148 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2F)Cc2ccccc2)cc1C 10301556 NYGNTUATTPASBS-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)CC2)cc1 10337655 BPWOARJFGZWUOL-UHFFFAOYSA-N 471.604 4.167 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccccc1 10449493 KZHJOFBWOQTWSO-UHFFFAOYSA-N 450.560 4.260 0 40 JIAB COc1cccc2cc(-c3csc(NC(=O)[C@@H]4CCCN4S(=O)(=O)c4cccs4)n3)oc12 10748953 VIGRCVPGTGKHDA-HNNXBMFYSA-N 489.600 4.418 0 40 JIAB COc1ccc(-c2cc(CSc3nnc(-c4ccccc4Br)n3N)on2)cc1 10888416 SRFJQMKKXKUTQV-UHFFFAOYSA-N 458.341 4.377 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)NC3CCN(CC(=O)Nc4ccccc4)CC3)c2Cl)cc1 11586563 WSCFKDUHSJNKKL-UHFFFAOYSA-N 480.012 4.035 0 40 JIAB CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 12137532 JEQRAMYMOJCHNW-XMMPIXPASA-N 452.576 4.312 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1 12564380 MPZWZQXPEIPROY-AHKZPQOWSA-N 469.585 4.485 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3c(C(C)C)cccc3C(C)C)CC2)c(C)c1 13041252 TZNSUEVBVGVWNJ-UHFFFAOYSA-N 471.667 4.495 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2Cl)cc1OCC 13042550 LMXKKMPTBDQPNJ-UHFFFAOYSA-N 485.968 4.147 0 40 JIAB COc1cccc(-c2noc(CN3C(=O)N[C@](c4ccccc4)(c4ccc(C)c(C)c4)C3=O)n2)c1 13117722 PCWUWEYIGYMASH-HHHXNRCGSA-N 468.513 4.358 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1 13164942 HSPQVWYKKLCCPD-QGZVFWFLSA-N 478.578 4.075 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 13506216 LZFSFQOSYVWCIO-DEOSSOPVSA-N 479.602 4.208 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506800 OJXYLTPLUNOFRX-SANMLTNESA-N 489.572 4.241 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3c2c(=O)n(-c2ccccc2)c2ccccc32)cc(OC)c1OC 13567777 NSTZRKYKESXYAI-IBGZPJMESA-N 457.482 4.458 0 40 JIAB COc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1 13598144 KOIIZIUYVPNNSK-UHFFFAOYSA-N 476.558 4.070 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)CCc2ccccc2)C1 13858223 WGTUZGNYSAMBBQ-ICSRJNTNSA-N 479.042 4.277 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccccc2C)n1CC)C(=O)Nc1ccccc1F 13956164 LQEKOMXYSNGFMS-IBGZPJMESA-N 455.559 4.436 0 40 JIAB O=C(c1ccc(Br)cc1)N1CCCN(C(=O)c2ccc(Br)cc2)CC1 13988464 DBKFYQSJBXFNRA-UHFFFAOYSA-N 466.173 4.200 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc2c(c1)OCCCO2 14075081 NEMMMPLARPAMDR-QFIPXVFZSA-N 483.546 4.232 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14273771 LOEIRALLHXNYMI-ZZXKWVIFSA-N 475.870 4.272 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(F)cc4)c3)nc2s1 15771512 OWGHJVVSMDATBP-UHFFFAOYSA-N 466.494 4.023 0 40 JIAB CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1OCC 15897307 JDZCTTJUZOIBSJ-UHFFFAOYSA-N 495.041 4.285 0 40 JIAB COc1cc([C@@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccco2)cc(OC)c1OC 15952305 BFTYJUNPPDVAFH-HSZRJFAPSA-N 461.474 4.147 0 40 JIAB O=C(Nc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 15987577 ALOVHXSAPAVZAX-UHFFFAOYSA-N 481.919 4.179 0 40 JIAB COCCNc1nc2cc(Cl)ccc2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O 20218964 PFXBGOQKFDELOX-UHFFFAOYSA-N 476.286 4.288 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)cc2)c2ccc(F)cc2)cc1 20459689 BHNRNHXMXIAZDN-GOSISDBHSA-N 486.565 4.306 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 20491509 KAHDHTHVVMIRCR-YKSBVNFPSA-N 474.623 4.008 0 40 JIAB CC1CCN(Cc2csc(NC(=O)c3occc3CS(=O)(=O)c3ccccc3)n2)CC1 22324869 SQTQSKZHAYKRSF-UHFFFAOYSA-N 459.593 4.194 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1ncc(-c2ccccc2)n1C1CC1 22417623 GVUNCVWZZNLKQT-UHFFFAOYSA-N 454.621 4.204 0 40 JIAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 22503736 DDXMJFUNPHIGFD-UHFFFAOYSA-N 483.565 4.340 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(NC(=O)c3ccco3)s2)ccc1C 23683769 VVURXUKDVMTHHT-UHFFFAOYSA-N 461.565 4.185 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 25119092 ODOUFJBOTZLFHS-UHFFFAOYSA-N 454.910 4.373 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)/C=C/c1ccc(OC)cc1OC 32859678 ZZTVCFDZWVDHOJ-CSKARUKUSA-N 459.520 4.015 0 40 JIAB COc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)N1CCN(c2ccc(F)cc2)CC1 33013095 WCPBPOSGJCKWSP-UHFFFAOYSA-N 488.519 4.279 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc3ccccc3c2)n1C 33411874 ONMQBYWLEQMYJQ-OAHLLOKOSA-N 463.538 4.329 0 40 JIAB CCOc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccc(OC)cc2)cc1 35372979 LAKLBNPTOOECOH-UHFFFAOYSA-N 480.634 4.479 0 40 JIAB C[C@@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 35982201 ABKBZUOCAWCJLG-ZOJNDGCKSA-N 460.505 4.143 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H](C)c3ccc(-c4ccccc4)cc3)CC2)c1C 95357414 FMYDXOKHSWJUKU-XMMPIXPASA-N 484.644 4.404 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 100799142 QBDDFGGAIVCOHJ-ZLNRFVROSA-N 464.905 4.408 0 40 JIAB CN1[C@H]2CC[C@H]1CC(NC(=O)c1nn3c(C(F)(F)F)cc(-c4cccs4)nc3c1Cl)C2 101607350 DRWOAFHJOJATNR-RYUDHWBXSA-N 469.920 4.485 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)c(C)c1 104174855 GRWNEPCWOQKFMU-LIONHTAISA-N 498.970 4.474 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]2[C@H]2CCCN21 106018858 KPDRMPVLXMQCKG-LCRZVWJLSA-N 490.774 4.386 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H](C)SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 113481015 BQIBNYGKGYPWSR-LNLFQRSKSA-N 455.649 4.184 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1OC 139634131 ZPPOACGSRRBKRC-XXMKCSCWSA-N 486.618 4.397 0 40 JIAB O=C1[C@@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccco3)[C@@H]2C(=O)N1c1ccc(Br)cc1 222100336 DRSNLTDTARXFPZ-LERLDDTHSA-N 489.372 4.253 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(OC)c(OC)c1 222532052 WZZUVGWITWMSQH-XMMPIXPASA-N 478.564 4.162 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223133787 DFAAFOYNAGHVHU-SFHVURJKSA-N 484.574 4.140 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)NCCSCc1ccc(Cl)cc1 223215779 BUFSJKGIAMFSBH-UHFFFAOYSA-N 450.807 4.323 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 223283283 NEEWIRPOOWMHGP-JTQLQIEISA-N 469.375 4.237 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223491384 QTBUKZSQHJSFDH-AHKZPQOWSA-N 460.549 4.434 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223548989 NMEKJWQUOZAEIQ-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1cccc([C@@H](NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c2ccccc2)c1 224482653 CJNVWSNMXCGWMY-DEOSSOPVSA-N 456.995 4.316 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCCCCC1 224871243 AUIKBMVWHOSJCD-UHFFFAOYSA-N 472.485 4.411 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 225368951 MLJDILPSQSJNNW-IRXDYDNUSA-N 477.399 4.169 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225582067 BBYUEXUOOKSIOS-NZQKXSOJSA-N 452.595 4.421 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 225585816 LCBLCPKQRWJKBR-RPBOFIJWSA-N 486.576 4.408 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 225870652 UANNWLCQBVHWSW-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C[C@H]2CCCO2)c2nc3ccc(C)cc3s2)cc1 245015267 LTOLBZPPKJNNAO-DENIHFKCSA-N 499.658 4.278 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=NN4[C@@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)c(C)c1 247862251 GRWNEPCWOQKFMU-ZYQDXHPFSA-N 498.970 4.474 0 40 JIAB C[C@@]1(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccccc2)CC(c2ccccc2Cl)=NO1 257318664 VOYFGFDKYMGZFH-CPJSRVTESA-N 465.981 4.136 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)cc1 257343670 ZTYDLSZYKKOKPR-AREMUKBSSA-N 458.518 4.071 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)cc1 408652136 FJWBFNHFIRICGZ-SFHVURJKSA-N 460.486 4.022 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1C 408657355 PFUKSHZDPURHMF-SJLPKXTDSA-N 473.367 4.157 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408666306 YETHNYAFGLVVSQ-UHFFFAOYSA-N 460.914 4.114 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)c(Br)c2)nnc1-c1ccccc1Cl 409159025 YVCGKMJPLWZDAX-UHFFFAOYSA-N 473.183 4.459 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1ccccc1 409312791 MNBTVTMZAMJULF-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646950 XXOHPCBKKGYOIP-UNMCSNQZSA-N 492.572 4.199 0 40 JIAB COc1cc(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)c1OC 666697 AUUALIKDPRTUEM-SFHVURJKSA-N 476.396 4.206 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OC)c1 2355949 UCINJBURKSRJGR-UHFFFAOYSA-N 493.545 4.150 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(C)c1 2691025 YSJHNHYADMOHJO-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2CC(=O)Nc1ccc(F)cc1 2693214 UMYQHFLMCOSIRQ-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccc1)Cc1ccccc1 3208368 GUUPPACLSOOYNW-UHFFFAOYSA-N 454.617 4.378 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1nc2c(F)c(F)c(F)cc2s1 3215460 JUXZLMLQLVKMFJ-UHFFFAOYSA-N 469.510 4.449 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)Cc2ccccc2)cc1 3344791 HVDFQROCSOSNNQ-UHFFFAOYSA-N 462.571 4.060 0 40 JIAB CCCCc1ccc(-n2nnnc2SCc2cc(=O)n3cc(Br)ccc3n2)cc1 3356406 OTJDCOKSOLPZAG-UHFFFAOYSA-N 471.384 4.068 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2C)cc1Cl 3424525 CCKFTROVKCPLLZ-CQSZACIVSA-N 466.987 4.339 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1C)CCCC3 3468750 SLUJWZAZZFEYHZ-OAHLLOKOSA-N 484.647 4.269 0 40 JIAB COc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2c1 3598046 ZJEJUJBLVMYRRC-UHFFFAOYSA-N 465.556 4.309 0 40 JIAB CCCCC/C=C/C/C=C/C=C/C=C/[C@@H](SC[C@H](NC(C)=O)C(=O)O)[C@@H](O)CCCC(=O)O 4556647 BGGYAYMMFYBWEX-BIKHRHMPSA-N 481.655 4.489 0 40 JIAB C[C@H](NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1 5957063 FXMSGXQDOWUWBG-GBXCKJPGSA-N 460.530 4.292 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccc(Cl)cc1 8604604 PIGJQUUFNNHSJF-UHFFFAOYSA-N 478.979 4.331 0 40 JIAB CCCOc1ccc(CN(C(=O)c2nc(SC(C)C)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8613816 ZHJCVVNPJLYNSV-KRWDZBQOSA-N 498.070 4.249 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9054314 FTFXWWQLWNRXTJ-DTQAZKPQSA-N 492.645 4.168 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CCC(C)C)cc1OC 9169281 INJLQRZOWWQXQM-UHFFFAOYSA-N 476.595 4.302 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccc(-c2ccc(F)cc2)s1 9223285 SKIUOQPZKOYFCV-UHFFFAOYSA-N 467.566 4.480 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9255326 FWSWQTXMIAIFFX-MRXNPFEDSA-N 454.508 4.143 0 40 JIAB O=C(NN1C(=O)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 9281583 OIUDROLTRLHAOS-HXUWFJFHSA-N 496.445 4.216 0 40 JIAB CS(=O)(=O)N1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(Cl)c(Cl)c3)=NN12 9308381 ZOUGZENMEYUFFD-IBGZPJMESA-N 466.390 4.289 0 40 JIAB CCC(CC)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1 9440337 GSLMJBGEJPBLFV-BVAGGSTKSA-N 482.577 4.036 0 40 JIAB CCOc1cc(C(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)ccc1OCC(=O)N1CCCCC1 9468601 UCNQGQCPIHRGFG-HXUWFJFHSA-N 476.577 4.153 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9513441 MLHQFHRYAFUBAA-UHFFFAOYSA-N 476.558 4.108 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CC(=O)Nc2ccccc21 9606567 RGRZGUAXFXGGLB-INIZCTEOSA-N 459.531 4.052 0 40 JIAB CC(=O)Nc1ccc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 9662558 DRBVNVPXBWBTDZ-UHFFFAOYSA-N 482.027 4.204 0 40 JIAB Cc1cc(C)n2c(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)nnc2n1 9795882 LPBHWXCPDBAUDZ-GOSISDBHSA-N 466.954 4.458 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3cccc4ccccc34)nnc2N2CCOCC2)cc1 9847259 GDXPOXDYHKSMLR-UHFFFAOYSA-N 459.575 4.296 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3cc(F)ccc32)c1 9857128 CNFIJUKDLUTKRH-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB COc1ccc(C)c2sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12 10186934 WRAWXEXPSOFITJ-UHFFFAOYSA-N 486.040 4.368 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1 10540681 LEPIQOAGYRVGKO-UHFFFAOYSA-N 478.058 4.158 0 40 JIAB CSc1ccc(-c2csc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)n2)cc1 11423004 WDRJUMCUYTXAQE-CYBMUJFWSA-N 459.618 4.495 0 40 JIAB Cn1ncc2c(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)ncnc21 11676869 LQLHSWJEVRQFOH-KRWDZBQOSA-N 452.927 4.080 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c(C)c1 12608666 VYRXPYKXNKOEGC-UHFFFAOYSA-N 477.634 4.458 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O)c1ccccc1 12628858 BQUFNQUUYWEUMA-QFIPXVFZSA-N 498.008 4.074 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cc3c(cc2C(C)=O)OCO3)[C@@H]1c1ccc(OC)cc1 12676020 OTEYAIXNXYIJAU-DFBJGRDBSA-N 466.534 4.345 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)c1 12731291 RDIQRUOTXSQUIY-HSZRJFAPSA-N 469.582 4.276 0 40 JIAB O=C(CSc1ncccc1C(=O)N1CC[C@@H]2CCCC[C@@H]2C1)Nc1ccc2c(c1)OCO2 12799274 SOYITFJDJIABRY-DLBZAZTESA-N 453.564 4.193 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccccc1C(F)(F)F 12809833 MNSKKUMQIYOCIN-UHFFFAOYSA-N 486.512 4.296 0 40 JIAB COCCCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C 12818951 AAGAWEAXUUZRDA-LJQANCHMSA-N 469.607 4.005 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)N1CCC(Cc2ccccc2)CC1 12924912 IKFSQZYXYWQMSK-QFIPXVFZSA-N 477.630 4.149 0 40 JIAB COCc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)sc2cccc(F)c12 12998105 DTSDHRMFTMNRCJ-UHFFFAOYSA-N 475.973 4.237 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13023502 AOSWSMXWIHVORN-DEOSSOPVSA-N 474.540 4.045 0 40 JIAB Cc1ccc(-n2nnnc2S[C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1C 13028336 KHYCWWZJFWBPRZ-QFIPXVFZSA-N 465.604 4.091 0 40 JIAB CCCCc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4c(C)n[nH]c4C)CC3)sc2c1 13037831 DJVIXYBTDPTJCM-UHFFFAOYSA-N 475.640 4.018 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1C 13137589 WDFURACURORKMM-UHFFFAOYSA-N 485.569 4.215 0 40 JIAB C[C@@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)CS2 13148514 RDQPKOOHFNVMKA-DYESRHJHSA-N 463.481 4.350 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(-c4ccc5c(c4)OCO5)o3)c2c1C 13163716 DCXGOWRYTDIAFN-UHFFFAOYSA-N 483.575 4.070 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500735 UTGPDNXZJGEGMO-GMAHTHKFSA-N 482.629 4.191 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506035 JGMCWTBQMRHHGS-XMMPIXPASA-N 479.602 4.467 0 40 JIAB CCOc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1 13507147 RQVRSHQSESOMEL-SANMLTNESA-N 489.572 4.241 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl 13514301 OTXXKBXVFOPTOF-INIZCTEOSA-N 472.390 4.230 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 14015583 PIKYHADZWUJJIV-MRXNPFEDSA-N 462.502 4.002 0 40 JIAB CCOc1ccc(CC(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1 15780837 ZQQLDPPPHAZWIG-QFIPXVFZSA-N 459.589 4.029 0 40 JIAB Cc1ccc2nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)nc(=O)n2c1 16689494 JRNGTRGUPNUSTQ-GOSISDBHSA-N 479.562 4.069 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3C)CC2=O)c1 16903397 SCGQUHJNIRLFDZ-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)cs2)cc1 17343658 DPOWIAHJAOSPAF-UHFFFAOYSA-N 495.548 4.284 0 40 JIAB O=C(OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1)c1sc2cc(Cl)ccc2c1Cl 17529456 WFXLQVKPZSVLLF-AWEZNQCLSA-N 490.430 4.323 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 19868813 SONHMNVNQKDLPX-UYAOXDASSA-N 497.642 4.279 0 40 JIAB COC(=O)c1cc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)ccc2s1 20016540 GREQSLWJDSXGHU-MRXNPFEDSA-N 472.588 4.036 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1 20107209 HIVRBZARWSDUCG-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 20459705 BYGBOBHXKPWKFA-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CCCSC1=NC2(CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)N=C1c1ccc(OC)cc1 20981875 QQUNVBIRMCFRRQ-UHFFFAOYSA-N 487.647 4.229 0 40 JIAB O=C(COc1ccc2ccccc2c1)N/N=C/c1cc(Br)c(O)c(O)c1Br 21966197 WZALCSOVTOLZJM-LSFURLLWSA-N 494.139 4.305 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2)cc1Cl 22269433 UJJHPAGOHXSTPZ-OAQYLSRUSA-N 458.967 4.267 0 40 JIAB COC(=O)c1cn(CC(=O)O[C@H](C)C(=O)N(c2nccs2)C2CCCCC2)c2ccccc12 22283022 YGRZFTAXFRAYCM-MRXNPFEDSA-N 469.563 4.182 0 40 JIAB O=C([C@@H](Sc1nc(CN2CCOCC2)nc2ccccc12)c1ccccc1)N1CCCCC1 22386308 GTVSYWRRTMHDDD-DEOSSOPVSA-N 462.619 4.308 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN([C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)CC1 22789943 LFJOAXOSKJTZJG-HHHXNRCGSA-N 474.580 4.379 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2ccc(C(=O)Nc3ccccc3)cc2)CC1 22791006 RGEZTBFIDYBAMO-UHFFFAOYSA-N 456.590 4.312 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928771 YWNVNCVBZRNYBY-HSZRJFAPSA-N 483.016 4.108 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(CN(C)CCOc3ccc(Cl)cc3)nnc12 23508326 WUJSWNOCVRHSTD-UHFFFAOYSA-N 453.974 4.255 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccccc3c(=O)n1CCC(C)C)OCO2 23550367 IWWKWLJPCAVBGU-UHFFFAOYSA-N 467.547 4.105 0 40 JIAB CC(C)(C)OC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1 28929338 JBGPWYPPYKBIBR-KRWDZBQOSA-N 460.625 4.040 0 40 JIAB CC(=O)N[C@@H](CC(=O)OCC(=O)c1cc(C)n(-c2nccs2)c1C)c1ccccc1Cl 32937497 DQIJDXBYATZGQZ-IBGZPJMESA-N 459.955 4.197 0 40 JIAB CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 33827073 TUYRXWWKQSIXKN-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccc2c(c1)OCCO2 35288643 ZWIJZBYEOAAXJV-UHFFFAOYSA-N 479.587 4.297 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 36351158 HHNAKBRVPDXYSG-UFYCRDLUSA-N 456.656 4.424 0 40 JIAB C[C@H](NC(=O)Cn1cc(C=O)c2cc(Br)ccc21)c1ccc2c(c1)OCCCO2 39745670 PDCQJEOSIWYETR-AWEZNQCLSA-N 457.324 4.255 0 40 JIAB O=C(c1cccc(N2C(=O)CCC2=O)c1)N1CCC(Oc2nc3c(Cl)cccc3s2)CC1 49432847 WTYWBDBULKTEHS-UHFFFAOYSA-N 469.950 4.287 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(F)c(C)c3)c(=O)c3sccc32)c(C)c1 57494425 FLYVCKNQLKIHTP-UHFFFAOYSA-N 451.523 4.225 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NC[C@@H](c1ccc(C)cc1)N1CCCC1 58147952 MBHMZDTWMGQOHC-GOTSBHOMSA-N 470.013 4.215 0 40 JIAB O=C1C(=O)N(CN2CCC[C@H](c3nc(-c4cccc(F)c4)no3)C2)c2cc(Br)ccc21 62590000 BVWKXMNXUGUCED-AWEZNQCLSA-N 485.313 4.005 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccncc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@@H]12 67898965 HCGOXKSFSQBKNQ-BRKQQHSNSA-N 499.602 4.234 0 40 JIAB biogenic,in-vitro O=C(CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N[C@@H]1CCCN(Cc2ccccc2)C1 68739906 QVWYRRHMUIOJGR-LJQANCHMSA-N 496.702 4.268 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 84526855 BAZDWVYIDVAJHD-DEOSSOPVSA-N 492.624 4.001 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cccnc3SCC(F)(F)F)C2=O)cc1 96943447 MJKNHRWZAWDTAU-LFIBNONCSA-N 497.520 4.211 0 40 JIAB Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1C 102511896 VEDLFFDUZBOSRS-ISGMEVKKSA-N 481.390 4.429 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)c1 107790011 YMHCDTUXVOJPQR-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 113946202 XCRRPLOXOPMSHY-QMHKHESXSA-N 486.977 4.182 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br 222812058 QHUZPFJFXWLAIX-INIZCTEOSA-N 477.399 4.123 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223499582 FOCYXFTZLHACOC-CLOONOSVSA-N 464.587 4.391 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223549124 VRAUTQCSAABCNU-XZOQPEGZSA-N 455.543 4.138 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223663377 UTRHZLOHKZRISD-RTWAWAEBSA-N 485.407 4.170 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCC1(c2ccccc2)CCOCC1)c1cccc(C(F)(F)F)c1 224293649 IQSCXYLSKZFHDQ-UHFFFAOYSA-N 498.567 4.116 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)ccc21 225118565 FYJRLLTZZWWKGD-UHFFFAOYSA-N 482.027 4.230 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2CCOC)cc1C 225154178 SITRZAUTOGAMNW-DNQXCXABSA-N 463.607 4.364 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225333559 DOVLDDATXFDLFQ-CHWSQXEVSA-N 478.920 4.399 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4ncccc34)C2)c1 257200400 ADDKTJOIFSJMJF-NRFANRHFSA-N 457.574 4.331 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CCC[C@H](Cc3cn4ccnc4cn3)CC2)cc1 257244418 ILFNOFJIUKHGEG-IBGZPJMESA-N 456.550 4.362 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1 260805322 AUVUNAXVLQCAJE-PKTZIBPZSA-N 462.612 4.152 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1C 408646243 ILHYLTPWJZMJJF-YBVWCTEOSA-N 464.949 4.394 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 408664397 ZNFOOFUVZITRSU-OAHLLOKOSA-N 493.343 4.093 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408669004 VMTLFLMWDPVDIV-UHFFFAOYSA-N 468.550 4.353 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)[C@H](C)Oc3ccc(CC)cc3)n2CC)cc1 409152349 IVXZXFJFJQPKBW-SFHVURJKSA-N 495.649 4.237 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc(OC)c1OC 409165863 AZVBWWCULUYEAU-LICLKQGHSA-N 462.911 4.041 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 409355679 DONFUHGRRRIIMG-ZDUSSCGKSA-N 463.485 4.056 0 40 JIAB Cn1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)c2ccccc21 643571715 RGWLZNNJEDMNLU-UHFFFAOYSA-N 489.616 4.410 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)c1 1376213 RGWLBMYORDRWNL-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1cccc2cc(C(=O)Nc3cc(C)cc(C)c3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 2689710 FOVFPOLTKODWQT-SGEDCAFJSA-N 491.569 4.413 0 40 JIAB CCOc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3cc4c(cc3c2=O)OCCO4)cc1 2693382 GYKFFTZDCPYQLV-UHFFFAOYSA-N 471.509 4.459 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1 3416143 RTNQELMQTYZCPE-UHFFFAOYSA-N 463.939 4.142 0 40 JIAB O=C(COc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1 4277692 FUZZDCIEKNISTA-GBXCKJPGSA-N 493.563 4.279 0 40 JIAB biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1[C@@H](C)Oc1ccccc1 6135589 RIMJEWCPIPBGOF-GOSISDBHSA-N 467.595 4.005 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@H](C)c1ccccc1 6193015 AFMRSFXXTXNQBW-LJQANCHMSA-N 494.661 4.426 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 6193199 XJWLRWPUHYKUNQ-UHFFFAOYSA-N 494.661 4.174 0 40 JIAB COc1c(Br)cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1Br 8429898 PLOYHUSTYYBLJO-OAHLLOKOSA-N 487.217 4.124 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2C)n1C 8435641 IUGBDURTRTVELS-UHFFFAOYSA-N 494.358 4.135 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 8755765 KXZKCANLCJRGQP-HRFSGMKKSA-N 463.578 4.115 0 40 JIAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1 8824904 JQEDJYGZYRMDLX-SFHVURJKSA-N 468.497 4.047 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)cc(=O)c2c1 8917625 SISMZSQYIGCGJM-MRXNPFEDSA-N 454.548 4.171 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cc(Cl)c(O)c(OCC)c2)N3)C1 8920758 BMCHJEOJMRXKON-KRWDZBQOSA-N 451.932 4.449 0 40 JIAB CCCCCn1nc(C(=O)N2CCCc3c(C(=O)NC(C)C)cccc32)c2ccccc2c1=O 8988705 IGVXEKDKDGQAIV-UHFFFAOYSA-N 460.578 4.318 0 40 JIAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCCO2 9064953 XYMABUIPZDQRTI-UHFFFAOYSA-N 466.906 4.441 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc12 9086789 BZQIQMGFSODYTA-UHFFFAOYSA-N 466.588 4.432 0 40 JIAB CCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9119239 QRRBJIMLSKDROV-UHFFFAOYSA-N 485.625 4.088 0 40 JIAB O=S(=O)(c1ccc2oc(SCc3nnc(-c4ccccc4)o3)nc2c1)N1CCCCC1 9245598 AYMYUQJFLNYUPB-UHFFFAOYSA-N 456.549 4.345 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)N2CCc3ccccc32)s1 9368230 LZJLLONXCOIROG-UHFFFAOYSA-N 460.968 4.134 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(COc3ccc(OC)cc3)n2-c2ccccc2)cc1 9372440 ZSIQLVGRQAEAFC-UHFFFAOYSA-N 490.585 4.272 0 40 JIAB COc1cc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)cc(OC)c1 9479556 ZPKLVOLKQHPBFL-UHFFFAOYSA-N 468.510 4.474 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 9589308 YOIMBDWPTSBZIO-UHFFFAOYSA-N 476.872 4.139 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 9636287 DROVTVPCMPVGDD-LJQANCHMSA-N 465.575 4.001 0 40 JIAB Cc1sc2ncn(CC(=O)c3cc(C)n(C[C@@H]4COc5ccccc5O4)c3C)c(=O)c2c1C 9637330 AWRUBFYEGWKSMI-GOSISDBHSA-N 463.559 4.216 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 9666511 RYFGJNDHDTUQRT-UHFFFAOYSA-N 498.988 4.191 0 40 JIAB CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O 9674419 UNRGMQOEDMBTQU-OAQYLSRUSA-N 491.617 4.022 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)n2)cc1)S(C)(=O)=O 9712997 KCPXRUBBPSQSNK-FQEVSTJZSA-N 487.603 4.016 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4cccc(C)c4C)cc32)cc1 9739189 BIUGKHVIYPXVQF-UHFFFAOYSA-N 477.586 4.331 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)nnc1C(F)(F)F 9762711 GDBJSKFQVBPEOX-UHFFFAOYSA-N 454.861 4.449 0 40 JIAB Cc1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1S(=O)(=O)N1CCCCC1 9867357 KQLOPQIRTDEXQV-UHFFFAOYSA-N 479.602 4.034 0 40 JIAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)CSCc1nc(N)nc(Nc2ccc(Cl)cc2)n1 9882397 OSJYUBBBPYZFMP-LLVKDONJSA-N 474.940 4.273 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccco2)c1 9933677 ZBYGOUUSINOQDG-ACCUITESSA-N 473.529 4.071 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1 10021457 DOKAQGXVFIQBGP-UHFFFAOYSA-N 473.481 4.436 0 40 JIAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4ccco4)nnc23)cc1 10532280 OIHHDSPCXWANGN-UHFFFAOYSA-N 464.865 4.036 0 40 JIAB O=C(NCc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 11146753 NNCCKTYXKBXXOA-UHFFFAOYSA-N 470.529 4.288 0 40 JIAB Cc1ccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1Cl 12180308 HDTVQAMTCMOXGO-UHFFFAOYSA-N 474.373 4.370 0 40 JIAB COc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1Cl 12584879 IVOHGMRJXWFPHC-UHFFFAOYSA-N 460.895 4.130 0 40 JIAB O=C(c1oc2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)N1CCOCC1 12650471 KYLJWACLDREQOB-UHFFFAOYSA-N 488.871 4.378 0 40 JIAB CSCC[C@@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2[nH]1 12696086 WPEAPMYKCBHQMF-YADHBBJMSA-N 486.663 4.025 0 40 JIAB O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1sccc1S(=O)(=O)N1CCOCC1 12788124 JDICLINIRJZIRA-UHFFFAOYSA-N 468.556 4.435 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)o2)cc1 12864858 OPTBQJTYVGHXEV-UHFFFAOYSA-N 488.569 4.449 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCc1ccccc1 12889366 DLSXBFKCAFBQHX-OBTVHEKISA-N 493.673 4.315 0 40 JIAB biogenic Cc1ccc(-c2csc3ncn(CC(=O)N[C@@H](C)c4ccc5c(c4)OCCO5)c(=O)c23)cc1 13117420 YNIMFVPTDWXLKD-INIZCTEOSA-N 461.543 4.082 0 40 JIAB COc1ccc(CN(C)C[C@H](O)COC(c2ccccc2)c2ccccc2)c(OC)c1OC 13135805 PHDGPLDNPCUCGA-QHCPKHFHSA-N 451.563 4.311 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500414 DOADQHMYMZNLAT-ZCYQVOJMSA-N 494.640 4.407 0 40 JIAB COCCNC(=O)[C@@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1 13501884 NTSBJFXKCMHSAY-XMMPIXPASA-N 494.617 4.016 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13681084 KPUPNTXBNIGAND-OAQYLSRUSA-N 460.914 4.215 0 40 JIAB CCOc1cc(C(=O)N(Cc2ccc(F)cc2)C2CC2)ccc1OCC(=O)N1CCCCC1 14138954 PZULWGMTKNAPQW-UHFFFAOYSA-N 454.542 4.421 0 40 JIAB COc1cc(C[C@]2(CCC(=O)NCCc3ccc(C(F)(F)F)cc3)CCC(=O)N2)ccc1F 14878572 VOPZMWQMADFYQJ-QHCPKHFHSA-N 466.475 4.184 0 40 JIAB ON(c1c(Br)cc(F)cc1Br)[C@@H]1CCCC=C1N1CCOCC1 15024381 WZCVEDMDBUSOGD-OAHLLOKOSA-N 450.146 4.315 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl 15858293 SXPDVCISEADLPN-UHFFFAOYSA-N 456.907 4.451 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 16044969 KMUABLBNRTUQGW-LXFBAYGMSA-N 482.540 4.049 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 16291352 BSRHLXCXMLLPDZ-UHFFFAOYSA-N 486.977 4.147 0 40 JIAB COc1ccc(S(=O)(=O)N(CCNCc2ccc(C)cc2)c2ccc(F)cc2)cc1OC 16292416 UMFJNCYPMXMCSF-UHFFFAOYSA-N 458.555 4.136 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1F 16735334 ZRIAYCUDZZCTKO-HAHDFKILSA-N 495.539 4.366 0 40 JIAB COc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(Br)cc4)no3)ccn2n1 16842015 GLJXVPBXPVSHOQ-UHFFFAOYSA-N 478.306 4.032 0 40 JIAB COc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc(F)cc3)n2)cc1OC 16846001 IACWNKHBQANTEC-UHFFFAOYSA-N 475.523 4.447 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(OC(F)F)cc3)[C@H]2C(=O)N1Cc1ccccc1 18228653 WJIBTSVQFRQWPY-VSKRKVRLSA-N 450.441 4.335 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 19931708 QFHQYCOGOYEEAE-MAUKXSAKSA-N 485.433 4.421 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)c1 20021020 TWYCAQACLFIQKT-DEOSSOPVSA-N 466.559 4.069 0 40 JIAB COC(=O)[C@@H](NC(=O)[C@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C 20116104 QRCBASYXIDGHMW-IFAPSTIQSA-N 468.638 4.223 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 20463314 QPQFCBGRFQUYRQ-KIHHCIJBSA-N 484.533 4.072 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c3cc2c1C 20759580 PJONDPZKMRWHRO-UHFFFAOYSA-N 473.573 4.097 0 40 JIAB biogenic C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(F)cc2)cc1)c1ccccc1 22536714 ONIBRSPAYGEZSW-MSOLQXFVSA-N 456.539 4.121 0 40 JIAB Cc1sc2nc(CN3CCN(Cc4c(-c5ccccc5)nc5sccn45)CC3)[nH]c(=O)c2c1C 22786372 UDNVFUCVOCZNDO-UHFFFAOYSA-N 490.658 4.295 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)cc1 24993291 GLVIBCPUGJYADR-UHFFFAOYSA-N 491.613 4.216 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640879 PCMLGWYLZZLSTM-IEBWSBKVSA-N 465.438 4.341 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 33870165 QNSSECCPMBPPHF-FQEVSTJZSA-N 455.559 4.295 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 35725421 VWVGBABUYQMFDD-MRXNPFEDSA-N 483.402 4.304 0 40 JIAB COC(=O)CN[C@@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 35945864 ULTZXCSHLHRLJW-DEOSSOPVSA-N 498.963 4.470 0 40 JIAB O=C(c1cncc(Br)c1)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1 38907732 RHISGZOCBWDYPE-UHFFFAOYSA-N 490.405 4.200 0 40 JIAB COC(=O)c1c(C(=O)COC(=O)c2ccc(NC(=O)c3ccco3)cc2)c(C)n(C2CC2)c1C 40011877 LJLBJGFXZKLDOG-UHFFFAOYSA-N 464.474 4.111 0 40 JIAB COc1cccc(CNC(=O)C2CCN(c3nc4c(-c5ccccc5F)csc4c(=O)[nH]3)CC2)c1 49421069 AXMIXKBJCMVPSQ-UHFFFAOYSA-N 492.576 4.332 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421203 UOKAMRBSWQNEBC-FQEVSTJZSA-N 458.587 4.493 0 40 JIAB O=C(c1cccs1)[C@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@]12C(=O)Nc1ccccc12 49918956 ZUTAOFSIUWNCIJ-GKADARQASA-N 489.984 4.416 0 40 JIAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(Br)c1 57327604 VRJBRKZYNNPEHT-UHFFFAOYSA-N 467.348 4.457 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)c(Cl)c1 57426748 MVOITACUKZTOKE-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nnc([C@@H]3CCCO3)s1)C(=O)OC2 62001680 PJTUTBYPBJUETP-BNXPMYBGSA-N 487.578 4.293 0 40 JIAB biogenic CC[C@H](C)n1c(SCC(=O)NCc2cccc(Br)c2)nc2cc(C)[nH]c2c1=O 67299539 ICDLQNHWXDWWLW-ZDUSSCGKSA-N 463.401 4.175 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)CN1C(=O)NC2(CCC(C(C)(C)CC)CC2)C1=O 71927983 KOJDNPIEDHNJBX-UHFFFAOYSA-N 477.627 4.343 0 40 JIAB Cc1n[nH]c(S(=O)(=O)Nc2ccccc2)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 72329899 XEJPVTAEBDUUQW-UHFFFAOYSA-N 458.849 4.443 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccc(OC)c3)C2)cc1 79112475 DGMOOKXHTNMENA-NRFANRHFSA-N 453.520 4.041 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc(OC)c1O 96115444 CTMOKCGVIRMDGP-OAHLLOKOSA-N 476.437 4.035 0 40 JIAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 100808462 OGAOLOLMINWSED-VJBWXMMDSA-N 460.461 4.054 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 101343813 KTAILKMMKASGQV-YDGKCNFYSA-N 476.747 4.078 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102736382 YNRQTQJLUDNUCN-DNVJHFABSA-N 464.905 4.408 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCC3=CCCCC3)cc2)cc1 107694565 NJSAXBPHUVMCIV-UHFFFAOYSA-N 458.580 4.272 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2OC)cc1 165718304 ZRUKDHVJFDRHCQ-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223251055 HHJKFNSLNQRUCU-SJORKVTESA-N 489.410 4.442 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 223469305 BDMLDHZSQJEBJA-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 223923538 IUZPLVRZCXLCGS-IZZNHLLZSA-N 482.613 4.281 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(Cl)c2)c2ccc(F)cc2)cc1 224128015 VPBVGJVDPJDNJD-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 224543541 PKKXDKLWBWAYEZ-NRFANRHFSA-N 477.399 4.088 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)c1ccc(Cl)c(Cl)c1 224633996 NGDQEIOFTSWSHB-UHFFFAOYSA-N 498.476 4.452 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3OC)S(C)(=O)=O)cc2)cc1 224742311 MBOVDHVPHUGFQU-UHFFFAOYSA-N 496.629 4.423 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224930500 UAZDEAJXFOSXKE-AWEZNQCLSA-N 456.395 4.387 0 40 JIAB COc1cccc(N(CC(=O)NCc2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 225120679 FJYLZRHHBSWVDG-UHFFFAOYSA-N 478.492 4.226 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225548099 LQGMFTJYCSXBQJ-HYBUGGRVSA-N 477.605 4.093 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225633778 BZMPNUAHDCJMCZ-MBSDFSHPSA-N 498.023 4.438 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c1 225925754 WHEVITKMEIVMCJ-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@](COc2ccccc2)(CC(N)=O)C1 257317640 VKOZQUDNDJPPIC-VWLOTQADSA-N 467.953 4.480 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(C)c1 408526369 AZLMHVUTDKVQMK-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408614427 CBVVEIJFWFWZOZ-NRFANRHFSA-N 496.629 4.345 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408642621 PFOYVBDNRQBDGE-MJGOQNOKSA-N 454.482 4.002 0 40 JIAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 408662569 KDBOJXDHFJYHOS-UHFFFAOYSA-N 476.485 4.166 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(Br)cc1 408663802 OBYBBMGADYBANP-UHFFFAOYSA-N 498.171 4.421 0 40 JIAB CC(C)Sc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCN(C)CC3)cc2s1 408749935 VDHMOXCIVWBFNR-UHFFFAOYSA-N 454.621 4.437 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Cl)c2)C1=O)Nc1ccc(Br)cc1 409166526 DYOGVPNULLBTJK-OVCLIPMQSA-N 467.728 4.483 0 40 JIAB COC(=O)COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 409234815 MQQGVPRFSCWPOH-UHFFFAOYSA-N 458.241 4.365 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1CC 409330010 IWQZNKSYLWFUOR-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(OCCOc4ccccc4)c3)C2=O)CC1 409357086 ITCWXRNRZHBBDF-HAVVHWLPSA-N 480.586 4.439 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O 409379220 VQSZIDNFZCPOEM-JKIUMEFJSA-N 456.303 4.478 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1ccccc1F)CC2 1549174936 XJWAYQXLDMDDNH-HSZRJFAPSA-N 478.568 4.073 0 40 JIAB COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1OC 664026 JNSMHVKGXNYEHF-UHFFFAOYSA-N 451.470 4.333 0 40 JIAB COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)c([C@@H](C)O)cc1OC 781764 CZLMPEJSMDXNLE-FRGNPEFRSA-N 480.443 4.459 0 40 JIAB O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Cl)c1 1185057 KKJLKRUUAMOOLQ-ODLFYWEKSA-N 493.859 4.199 0 40 JIAB COc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)c(=O)[nH]c2c1 1224833 IRJAXHFBTWBDGI-DEOSSOPVSA-N 456.550 4.181 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3F)c(=O)n2[C@H]1c1cccs1 1816404 PVQOHDPDWGOCAQ-WNPPMXKSSA-N 490.581 4.136 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCC(=O)Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)cc1 2090646 BWFZDZBDUFJERT-UHFFFAOYSA-N 477.538 4.433 0 40 JIAB biogenic CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@@H](CC)NS(=O)(=O)c3ccc(C)cc3)c12 2095771 DKQNPZYCDSSKQR-LJQANCHMSA-N 457.548 4.025 0 40 JIAB biogenic COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)cc1 2148483 LFQRWJOYARGBRD-BKMJKUGQSA-N 481.508 4.431 0 40 JIAB biogenic CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C 2149073 MSTUCCGMKFWQFW-IBGZPJMESA-N 455.532 4.363 0 40 JIAB biogenic Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C 2157639 ZUQUGOLIFWHCDY-FQEVSTJZSA-N 467.905 4.472 0 40 JIAB biogenic Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 2244941 WGXGKZWGDJWQDR-VQIMIIECSA-N 453.963 4.079 0 40 JIAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(OC)cc4OC)nc(N)c23)CO1 2391417 KUQWDPPIOOOEPC-QFIPXVFZSA-N 474.608 4.263 0 40 JIAB Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C 2804300 UZRRUCICYFUVEH-UHFFFAOYSA-N 461.897 4.350 0 40 JIAB O=C(CSC1=CC(=O)N(c2cccc(Cl)c2)C1=O)Nc1ccc(Br)cc1 3177233 BBMSZUJGXZTNOW-UHFFFAOYSA-N 451.729 4.232 0 40 JIAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)c3cccs3)C[C@H]1C(=O)N2 4222171 HARPCOFUVLBJGC-JXFKEZNVSA-N 495.988 4.432 0 40 JIAB biogenic,in-vitro C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N[C@@H]1CCCc2ccccc21 4529207 XGPMUSXENIJCHG-IIBYNOLFSA-N 484.599 4.288 0 40 JIAB CCC(=O)Nc1nnc(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)s1 8438359 GDFWNGCIQHCBGK-UHFFFAOYSA-N 466.639 4.070 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(F)cc3F)c2=O)OCO4)cc1 8602238 WMXNCEUYWYBJRZ-UHFFFAOYSA-N 493.466 4.268 0 40 JIAB aggregator O=C1N[C@H](c2c(F)cccc2Cl)[C@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)N1 8767055 XVNBYWYFFIBRGH-CKEIUWERSA-N 451.203 4.079 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1cccc(C(C)=O)c1)CC2 9057888 VIFVRPVVTKHGKF-HSZRJFAPSA-N 457.573 4.304 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1F 9172944 VGZXNYWYFYNPLZ-UHFFFAOYSA-N 464.559 4.433 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1 9193001 BZNXCSLPPRZZDG-MRXNPFEDSA-N 481.959 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cc2)cc1 9255510 XMBVVXUHHNXJEP-UHFFFAOYSA-N 492.645 4.133 0 40 JIAB COc1ccc(Cl)c(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 9261163 ODKYVCXNAZBBFA-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 9338064 ZCJFFZBEYBTKCI-VSFNCYNZSA-N 456.590 4.296 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2ccccc2)n1-c1ccccc1)Nc1ccc(F)cc1 9404187 CEPOUMZNRBSXCI-UHFFFAOYSA-N 461.522 4.067 0 40 JIAB O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(S(=O)(=O)N2CCCC2)cc1 9446067 RYNQZWBQWYCVDE-UHFFFAOYSA-N 493.408 4.004 0 40 JIAB O=C(OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)c1cc(=O)c2ccccc2[nH]1 9463523 YRLHILOEILHMGN-OAQYLSRUSA-N 481.464 4.402 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C3CC3)n2C)cc1OC 9478573 IDTORICRPSHQGP-KRWDZBQOSA-N 483.619 4.241 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)cc1 9517137 XYGMBXMZKSUMKO-FQEVSTJZSA-N 455.561 4.120 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(-c3ccccc3)cc2)sc(C(=O)N(C)C)c1C 9585744 RYIJHPXFSYJVIQ-UHFFFAOYSA-N 494.569 4.398 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc2ccccc2c1 9620598 LDTMDIJIZYAWKK-IBGZPJMESA-N 494.613 4.279 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)N3CC[C@H](C)Sc4ccccc43)n2N)c(C)c1 9620762 AVIKFZHURYRNKC-KRWDZBQOSA-N 469.636 4.197 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1 9720705 JXYIXQGHGKYZLG-LZYBPNLTSA-N 495.340 4.440 0 40 JIAB CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)nn1 9787006 YEYWBUFQQDLUDL-UHFFFAOYSA-N 457.511 4.423 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21)Nc1ccccc1 9856779 COSQDHKGDJFVKS-UHFFFAOYSA-N 452.919 4.126 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)ccc1OC 9934736 ZMIGWYCJZDDUSA-JOCHJYFZSA-N 499.955 4.284 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(OC)c2)c2sccc23)cc1 9971072 MUZYOAJPQXWIDX-UHFFFAOYSA-N 465.560 4.486 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2C)cc1 10263939 FBBXCUMOUFDQMA-LJQANCHMSA-N 450.564 4.018 0 40 JIAB CCOC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c1CCCCC2 11025909 AGNXEJPJVHOWAL-UHFFFAOYSA-N 453.557 4.135 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(C3CCCCC3)o2)cc1S(=O)(=O)N1CCCC1 12569633 YBJSVTZAXDILER-UHFFFAOYSA-N 494.639 4.031 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)N(C)C)cc2)cc1C 12605096 LLVNQTRRBWKRLG-DEOSSOPVSA-N 451.592 4.137 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2csc(-c3ccc(C)cc3)n2)CC1 12746187 FVLFFUHBNNDNJO-OAQYLSRUSA-N 469.994 4.444 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N(C)C 12778962 JVVCSDLNSPVHOY-PZJWPPBQSA-N 466.409 4.176 0 40 JIAB O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12913410 XQDSXEJYCVTDLR-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB COc1ccc(-c2nn(CN3CCN(c4ncccn4)CC3)c(=S)n2C2CCCCC2)cc1 13072865 XLPCMAQHTRNUBP-UHFFFAOYSA-N 465.627 4.165 0 40 JIAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1ccccc1OC 13075480 DNWAHNWHRCQJLD-HOTGVXAUSA-N 474.558 4.332 0 40 JIAB Cc1cc2oc(=O)cc(Cn3cnc4c(cnn4-c4cccc(Cl)c4)c3=O)c2cc1Cl 13145562 PUZMCIOERCSTHQ-UHFFFAOYSA-N 453.285 4.352 0 40 JIAB Cn1c(SCC(=O)OCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccccc1F 13150096 RCHLKJGVKFBZMS-UHFFFAOYSA-N 450.495 4.048 0 40 JIAB CCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)cc1 13509549 NFQSWDSJFWSZMH-UHFFFAOYSA-N 472.611 4.051 0 40 JIAB COc1cccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 13648781 ZNQAIDGLYVHBAE-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1C 13670210 GHHNBSPSBRKCTA-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](OC(=O)CNC(=O)c1ccc(C)c(C)c1)c1ccccc1 14141598 BVQIKHKDKFQKCA-RUZDIDTESA-N 460.530 4.273 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1ccc(Cl)cc1Cl 15234621 XFBWYRMVDOWPRO-IBGZPJMESA-N 471.340 4.229 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 15539754 KKYWVKRZDWIBHC-HXUWFJFHSA-N 491.009 4.263 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15996734 FVNZLHIKXZZWEZ-CBPXPLCBSA-N 462.864 4.470 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1 16248300 OWLPCAMZHIHWBQ-UHFFFAOYSA-N 467.827 4.321 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](Cc3ccccc3)N(C)C)cc2)c1C 16259033 IOYDGVLEFXQLQF-QHCPKHFHSA-N 465.619 4.007 0 40 JIAB O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1ccccc1F 16449270 JQLYBDWSXDXVOB-UHFFFAOYSA-N 476.121 4.176 0 40 JIAB COc1ccccc1NC(=O)CSc1nc(=O)c2sc(=S)n(-c3ccccc3)c2[nH]1 16840448 OWWRQNGKUGGUIG-UHFFFAOYSA-N 456.574 4.244 0 40 JIAB CC(C)C[C@H](NC(=O)N1c2ccccc2N=C(O)[C@H]1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 17044259 AVZUWHBERUIPIT-QNWVGRARSA-N 494.592 4.056 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)CCCCCn1c(=S)[nH]c2ccccc2c1=O 17968547 CTSFVASNHSQRRW-UHFFFAOYSA-N 492.523 4.134 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004654 ITWYYUVDGCWREG-QHCPKHFHSA-N 482.602 4.157 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccccc2)cc1OC 20011225 WXEIRGBUDQGODK-XMMPIXPASA-N 494.613 4.089 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2cc(C)cc(C)c2)cc1OC 20461154 ARZUHCCRXCABKC-UHFFFAOYSA-N 496.629 4.483 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20713838 KNWDFQRLQRIGNW-MUUNZHRXSA-N 499.567 4.419 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2cccc(C)c2n1 21156801 OFJSHZOQBRHWOX-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1cc(CN2CCN([C@H](C)C(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)CC2)no1 22785185 COLQTOWMFUPGSB-JPYJTQIMSA-N 481.984 4.113 0 40 JIAB C[C@@H](NC(=O)[C@@H](C)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1 22912018 OPICUQDXMMTZFM-HUUCEWRRSA-N 454.409 4.033 0 40 JIAB CCS(=O)(=O)c1ccc(CC(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)cc1 23144786 ZUOIGVJEUDLKQZ-UHFFFAOYSA-N 489.022 4.216 0 40 JIAB CCOC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)nc1C 24193077 OEHLFVKUCDVADZ-GOSISDBHSA-N 498.582 4.268 0 40 JIAB COc1ccc(-c2cc(NS(=O)(=O)c3ccc4c(c3)CC(=O)N4)ccc2OC(F)F)cc1 24839094 OAVHBQRRNWJUTN-UHFFFAOYSA-N 460.458 4.259 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2ccccc2)c2nccn2C)c1 27415649 ARMBOSLOCSQVIU-HSZRJFAPSA-N 495.004 4.418 0 40 JIAB O=C(NCCc1ccccc1)c1noc(C(=O)NCCc2ccccc2)c1-c1ccc(F)cc1 27755356 IYIWQDZIBNGYCX-UHFFFAOYSA-N 457.505 4.426 0 40 JIAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(S(=O)(=O)c6ccccc6)CC5)(C4)C2)C3)cc1 28896368 KWOFHGGUAYYUAT-CSVUYUCVSA-N 478.658 4.366 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@H](c2ccccc2)N(C)C)c1 28957082 VDFZCEHBMINOHK-XMMPIXPASA-N 451.592 4.137 0 40 JIAB O=C(Cc1csc(-c2ccsc2)n1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 30063520 FMURSZKYWWPCMW-UHFFFAOYSA-N 473.645 4.178 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 32127498 ILOHBGOPKUPKDS-UHFFFAOYSA-N 466.592 4.384 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)NCc1cccs1 38654736 YGFZAKBZHRHDQW-UHFFFAOYSA-N 468.629 4.334 0 40 JIAB CC(C)c1ccc(OCCOC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 40373267 ULXDCSPJTDJSCR-HSZRJFAPSA-N 466.544 4.407 0 40 JIAB COc1ccc(CNC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1 62001781 VZIIQENIESKADW-OMCISZLKSA-N 453.535 4.277 0 40 JIAB biogenic C[C@H](CCC(=O)N1CCOCC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 66102112 PJKUHYRTAURVEQ-QUKDRKDGSA-N 461.687 4.252 0 40 JIAB biogenic COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1 67209244 NPAPAFQWUKWYNI-UHFFFAOYSA-N 451.573 4.173 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 67689755 MQENSKMZSYGYEL-UHFFFAOYSA-N 483.546 4.163 0 40 JIAB COCCn1ccc2c(NC(=O)C3CCC(Cn4cnc5ccccc5c4=O)CC3)cccc21 72401859 WTWAWHXRAIWBSH-UHFFFAOYSA-N 458.562 4.443 0 40 JIAB COC(=O)CN[C@H](c1ccc(Cl)cc1)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 95946340 KBISMPZVZGTHBW-XMMPIXPASA-N 498.963 4.470 0 40 JIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cccc(OCc3cccnc3)c2)CCO1 96118378 XWLBVPUCOICEHP-GCJKJVERSA-N 480.590 4.468 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C1 96371292 ZHRXYDYTDWUKPO-QFIPXVFZSA-N 479.982 4.383 0 40 JIAB CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@H]3CC[C@@H](C3=C(C)C)[C@H]2C1=O 102646814 ZOWFYCUQIGXTKQ-RSADAIHESA-N 451.350 4.159 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(Br)c3OC(C)C)C2=O)o1 108094461 KYUHPCOOAIVSCU-CHHVJCJISA-N 497.729 4.362 0 40 JIAB Cc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)C[C@@H](Sc4cccc(N)c4)C3=O)cc2)cc1 113513285 UXNPUSPWEVTBBA-HSZRJFAPSA-N 474.538 4.041 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 216310690 NMSDZENUSNTDED-UHFFFAOYSA-N 487.025 4.329 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 222397372 BMSOGOVLXDURDP-NRFANRHFSA-N 461.400 4.468 0 40 JIAB C[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222919327 YGXUDFMSJAOZBD-HNNXBMFYSA-N 454.514 4.228 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 222954207 CSKOQSBOHREUGT-KRWDZBQOSA-N 453.764 4.035 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040860 AMRAMDDJVHOWHW-FQEVSTJZSA-N 479.440 4.361 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c2ccccc2O1 223094356 HHIBTHCDMIITKS-IBGZPJMESA-N 458.580 4.183 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2 223100440 GDNONZYYCMYBMP-KNQAVFIVSA-N 462.999 4.013 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)CCC2)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223237971 WOZCNJZLDWLTFV-YWZLYKJASA-N 465.015 4.259 0 40 JIAB Cc1ccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2)c(C)c1 223409817 KSCYNHCTHSMUMF-NRFANRHFSA-N 478.599 4.475 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Cl)c1 223716551 RMPMSJZBUXHPJI-FCHUYYIVSA-N 454.983 4.451 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 224039139 PQUXSWMCDCLMAS-AWEZNQCLSA-N 483.790 4.043 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224083191 WKNHUXAQGDSPIW-GOSISDBHSA-N 499.460 4.347 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1cccc(Br)c1 224673410 PZNNDYPKFBPVQH-UHFFFAOYSA-N 473.820 4.008 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(C)s1 225659561 YVQGVKMIOVCVDX-YADHBBJMSA-N 452.605 4.461 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2conc2-c2ccccc2)c2ccccc2O1 225869851 UYAJHLDHZXQSNI-DEOSSOPVSA-N 453.498 4.108 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2Cl)cc1 226030868 OVEZHQBXJJZANX-UHFFFAOYSA-N 470.978 4.265 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCCNc2ccnc3cc(Cl)ccc23)c(C)c1 226037849 ZMWOUHVKBYQSSR-UHFFFAOYSA-N 489.041 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc(C)cc3C)Oc3ccccc32)cc1 251284614 RIQMDPPGKBHAMB-NLFFAJNJSA-N 464.587 4.446 0 40 JIAB CNc1cc(C)nc([C@]2(C)CCCN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)C2)n1 257240490 HTSNGLCPZFYAQB-AREMUKBSSA-N 460.582 4.036 0 40 JIAB CSCC[C@H](NC(C)=O)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257266936 MFFGMLAHYJFYGE-CVEIBUCKSA-N 481.058 4.064 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)cc1 257299278 RPKHBDYHQQXBHV-JOCHJYFZSA-N 469.545 4.460 0 40 JIAB COc1ccc(C[C@H]2CCC[C@@H]3CN(C(=O)c4ccccc4NC(=O)c4ccn(C)n4)C[C@@H]32)cc1 257310213 UEEGVFRBJMIUPW-PQNGQFLHSA-N 472.589 4.412 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 260938946 PXJJTIHKSBAILR-LJQANCHMSA-N 464.587 4.257 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1 408558933 UNQXEJPOJRBPNJ-CQSZACIVSA-N 457.379 4.432 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@H]21 408639657 GQLNZMLXDOWWLW-BTPZQINSSA-N 478.932 4.000 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5C)C4)cc3)C(=O)[C@H]2C1 408649883 ALYCWGBQKBKGBV-YYWHXJBOSA-N 492.959 4.453 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 408920840 PCDUGTKZWDMQFM-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(OCC)c3)C2=O)cc1 409104519 JJOKGVIVMDJCRM-DEDYPNTBSA-N 456.520 4.168 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)C(C)C)cc1 409157421 JERPCKKRYWZHBR-FQEVSTJZSA-N 455.559 4.121 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(COc3ccc(C)cc3)oc2=S)sc(C(C)=O)c1C 409167030 GPGBZACIVGKWQK-UHFFFAOYSA-N 489.575 4.481 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1cccc(Cl)c1 409262555 HVQWSROQBUFSDC-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(C(=O)N[C@H]3CC4(CCN(C)CC4)Oc4ccccc43)ccc12 520496878 UCQSAFKQPNZFIX-DEOSSOPVSA-N 467.573 4.447 0 40 JIAB COC(=O)C[C@@H](c1cccc(F)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524729468 VGPARQFWSCQXHZ-QYBDOPJKSA-N 481.476 4.163 0 40 JIAB biogenic Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@H]4CCCC[C@H]4C(=O)N(C)C)CC3)n2)s1 585263438 JVWVJJFANQCMIL-MOPGFXCFSA-N 455.628 4.191 0 40 JIAB O=C1c2ccccc2N2C(=O)c3ccccc3[C@H]2N1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 606680996 SSVSJYRMOBCESY-SQHAQQRYSA-N 491.551 4.432 0 40 JIAB O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 614833302 WKYPWIRFOHMYRY-UHFFFAOYSA-N 480.505 4.026 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4c(c3)CCC4)CCO2)C1=O 643556021 GAIXRNPJPATREA-LJAQVGFWSA-N 476.617 4.040 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 653062 HJHHWAAKXYWOFT-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)C[C@H]3C(F)(F)F)cc1 674305 CQPMIOATCKLAOV-RXVVDRJESA-N 490.482 4.499 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccccc2)c1 900259 OIPJBEODJIMLIT-UHFFFAOYSA-N 473.558 4.296 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3nccs3)n2Cc2ccco2)c1C 902874 AXYBPUXYTIACAJ-UHFFFAOYSA-N 455.565 4.303 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1 913706 YVAGGTSSZMSUIV-UHFFFAOYSA-N 476.583 4.232 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 914820 ITCHNAPBDAPIRS-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)ncn1 947851 HZHGVAOHWAYZNR-UHFFFAOYSA-N 476.514 4.331 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 1374077 PTWRFIOJTDDRFI-XMMPIXPASA-N 472.549 4.465 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1OC 2235275 LLTIXUOHALRUMZ-UHFFFAOYSA-N 471.492 4.242 0 40 JIAB COc1cccc(Cn2cc(C(=O)c3ccc(OC)c(OC)c3)c(=O)c3cc4c(cc32)OCCO4)c1 2691887 ZBPGKPQCEPLOSV-UHFFFAOYSA-N 487.508 4.078 0 40 JIAB CCN(CC)[P@]1(=O)OC(c2cc(OC)c(OC)c(OC)c2)=Nc2c1c(C)nn2-c1ccccc1 3182810 AFNNKTVMDLGOSP-UUWRZZSWSA-N 484.493 4.475 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccnc3)c(OC)c2)cc1 3349469 MLMCALTXEVBZHA-UHFFFAOYSA-N 458.565 4.099 0 40 JIAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2S[C@@H](C)C(=O)NC(N)=O)c(C)c1 3365411 JFGHDPNCXJADRQ-KRWDZBQOSA-N 459.575 4.304 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)sc(C)c1C 3372186 RCZDDEWQQPJLRI-UHFFFAOYSA-N 483.571 4.234 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2C)cc1OC 3571208 LKQWMIPYMRWEKG-UHFFFAOYSA-N 475.574 4.063 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCCN(CC)CC)cc2c1 6197843 UTUKCUJPMSUXID-UHFFFAOYSA-N 454.640 4.292 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3)nc2s1 8607169 FIINMVPMEXMANN-MRXNPFEDSA-N 492.557 4.037 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1SC[C@H]1CCCO1 8723578 GKPHOEFBYSQJOU-MRXNPFEDSA-N 475.617 4.467 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nc3ccc(Cl)cc3c(=O)n2CC(C)C)cc1OC 9091575 NEZYMLQPPFKZJD-UHFFFAOYSA-N 490.025 4.474 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(OC)c2)cc1 9238007 MRPJJUMIGYLEND-FCHUYYIVSA-N 473.558 4.360 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3n[nH]c(=O)c4ccccc34)ccc21 9244697 UCXRRSCRQGKCHA-HNNXBMFYSA-N 454.486 4.235 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(C)ccc21 9393318 SKUHVRNKXJMSPE-HNHDZATFSA-N 457.621 4.335 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc(OC)c1OC 9569257 ZUTZZFRKPBZEAL-UHFFFAOYSA-N 482.558 4.106 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9589016 YKGVLKBZTCBTGV-OAHLLOKOSA-N 484.043 4.428 0 40 JIAB O=C(CSc1nnc(NCc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9630868 NIXLCBFGQLCLHY-UHFFFAOYSA-N 488.660 4.300 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnnn3-c3ccc(C)cc3C)n2)c1 9646879 BPIZMWMZBVIBNJ-UHFFFAOYSA-N 482.591 4.151 0 40 JIAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1cccnc1 9662081 LJFALTIDCVNLJS-XLIONFOSSA-N 464.595 4.209 0 40 JIAB CCc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 9739843 WTCSMNMTPUKNPX-UHFFFAOYSA-N 469.588 4.029 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9764972 LIHGRUVJYMXMLR-KRWDZBQOSA-N 479.583 4.321 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@H](c2cccc(OC)c2OC)c2c[nH]c3ccccc23)cc1OC 9789801 NVXRNOGYTPJECV-OAQYLSRUSA-N 496.585 4.313 0 40 JIAB O=C([C@H]1CN(C(=O)Cc2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCCCC1 9864722 UZHKGNLLZHESBS-JOCHJYFZSA-N 465.550 4.298 0 40 JIAB CSc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 9963797 UMFWFTKNXAUVEO-UHFFFAOYSA-N 470.572 4.313 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)c(C)c1 10220692 KBXAJEQWFAJOCI-UHFFFAOYSA-N 466.519 4.019 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1Cl 10336605 YNFLMRZYWNXOIP-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 10447732 GSAXVOPOJZVASN-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB O=C(c1ccc(Cl)c(N2C(=O)CCS2(=O)=O)c1)N(Cc1ccccc1)c1ccccc1 12003636 IKXSLLSBXXIURB-UHFFFAOYSA-N 454.935 4.254 0 40 JIAB Cc1ccc(-n2c(Cc3csc(Nc4ccc(F)cc4)n3)nnc2SCC(N)=O)cc1 12474126 CUXPCWVHLYPFKB-UHFFFAOYSA-N 454.556 4.083 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1C 12487233 ZGMJYAZPDYLJRD-SANMLTNESA-N 485.540 4.310 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1F 12520978 XBHAMRJXWBLMSP-HSZRJFAPSA-N 485.581 4.485 0 40 JIAB COc1cc(SC)ccc1C(=O)Nc1c(C(=O)N2CCOCC2)sc2nc(C)cc(C)c12 12562092 KKALVCKSZSCQDX-UHFFFAOYSA-N 471.604 4.368 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)c2cccc(OC[C@@H]3CCCO3)c2)c1 12605767 CFOOROZNEKMCRX-IBGZPJMESA-N 498.557 4.012 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Cl)cc(Cl)c2)c1 12607212 WINMVMBJFJEMGU-UHFFFAOYSA-N 486.421 4.113 0 40 JIAB CC[C@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 12662975 CDXWRRZCXWBXLB-MHALITNNSA-N 466.379 4.414 0 40 JIAB biogenic CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc4cccnc34)cc2)cc1 12787267 UOSXEDGHDGCYOK-UHFFFAOYSA-N 459.527 4.168 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(C(C)=O)cc2)c1 12903995 QJTCAMZPOXTSLK-UHFFFAOYSA-N 482.558 4.131 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2cccnc2-n2cncn2)c1 12904132 VJZGDMFUDPRSIN-UHFFFAOYSA-N 452.396 4.186 0 40 JIAB COc1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc(OC)c1OC 12995031 IAHDCUCCDTXLQV-QGZVFWFLSA-N 478.545 4.365 0 40 JIAB Cc1sc2nc(CN3CCN(C(=O)CCc4ccc(-c5ccccc5F)o4)CC3)[nH]c(=O)c2c1C 13128086 UGNQLSJWJSYRBE-UHFFFAOYSA-N 494.592 4.278 0 40 JIAB Cc1cc(C)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(Cl)c1 13137184 WPFQYKUIMOUUHR-UHFFFAOYSA-N 472.010 4.055 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2c(C)nn(-c3ccccc3)c2C)sc(C)c1CC 13145275 VWCMUBUCESLFIK-UHFFFAOYSA-N 469.563 4.394 0 40 JIAB CCOCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(CC)cc1 13506272 AUCNBLAVDVJDJK-VWLOTQADSA-N 499.677 4.096 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1 13506774 LXHHNKSCRUMYLR-DEOSSOPVSA-N 479.602 4.467 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCCCOc3ccccc3)N(c3ccc(F)c(Cl)c3)[C@H]2C1 13686035 VKBCZMMYYRLBHL-OALUTQOASA-N 454.976 4.023 0 40 JIAB COC[C@H](C)n1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nc2ccccc2c1=O 14124242 YHQMRHMGGQNJFM-NYHFZMIOSA-N 473.595 4.109 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2Cl)Cc2ccco2)cc1 14357005 KKWLYBJABBZDNG-UHFFFAOYSA-N 495.384 4.296 0 40 JIAB CN(Cc1cscn1)Cc1cc(-c2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCSCC1 15069958 NOCXVLRCPOMGFN-UHFFFAOYSA-N 497.642 4.125 0 40 JIAB O=C(Nc1ccc2c(c1)OCCCO2)C1CCC(C(=O)Nc2ccc3c(c2)OCCCO3)CC1 15810102 FQSIAYNEZADZKO-UHFFFAOYSA-N 466.534 4.393 0 40 JIAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)c4ccoc4)nnc23)cc1 16158403 AZHROZVAVWASSY-UHFFFAOYSA-N 464.865 4.036 0 40 JIAB Cc1cc(NC(=O)[C@H](OC(=O)[C@@H](C)Oc2ccc(Br)cc2)c2ccccc2)no1 16815591 MKRVLKRUHFYSGG-AUUYWEPGSA-N 459.296 4.436 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(F)cc4)no3)c2=O)cc1 16840361 OVLRLCSMHBTFHY-UHFFFAOYSA-N 462.481 4.359 0 40 JIAB CC(=O)O[C@H](CN(c1ccc(F)cc1)S(C)(=O)=O)Cn1c2ccccc2c2ccccc21 16890648 HCPQEAZIFRWVEF-FQEVSTJZSA-N 454.523 4.332 0 40 JIAB COc1ccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCC1 17917008 FZKZWLATYAHCME-UHFFFAOYSA-N 457.379 4.059 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 18948776 LQXXIQDWFGGGEB-UHFFFAOYSA-N 487.025 4.363 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1 19682993 SVAFARSJRGDQBO-DEOSSOPVSA-N 468.956 4.272 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 19868866 YWASGEVRQMYKAC-LLVKDONJSA-N 463.806 4.203 0 40 JIAB CCN1CCN(C[C@H](O)COc2ccc3c(=O)c(Oc4cc(C)c(Cl)c(C)c4)coc3c2)CC1 19912281 FBGFDHSDBZZYPS-IBGZPJMESA-N 486.996 4.233 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 20019853 FMBBYSMNANVQAI-DEOSSOPVSA-N 450.560 4.368 0 40 JIAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1c1cccs1 22263214 VFZOTFZICJAPRU-AWEZNQCLSA-N 455.487 4.078 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)N2CCOCC2)o1 22357572 CBSIFARCUBRTSB-OAQYLSRUSA-N 482.581 4.298 0 40 JIAB Cc1nc(C(C)(C)C)nc2sc(C(=O)Nc3ccc(N4CCCS4(=O)=O)cc3)c(C)c12 22883420 MZHMOOHUUWPMCH-UHFFFAOYSA-N 458.609 4.398 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cnn(-c3cccc(Cl)c3)c2C(C)C)N2CCOCC2)o1 23110146 FWUVYZXVBYTPFO-NRFANRHFSA-N 456.974 4.354 0 40 JIAB COC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)cc1 24755592 ZBSYVSNHTUQNOV-INIZCTEOSA-N 473.620 4.499 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N(C)[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1 25469210 PLDOFDQSBPTLFY-IBGZPJMESA-N 479.602 4.331 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)N3CCC[C@@H]3c3cc(OC)ccc3OC)o2)cc1 27716788 ZYDLVSJMULIZEJ-HXUWFJFHSA-N 469.563 4.142 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 28890828 FERXRVRBNLVPPT-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1)c1ccc(Cl)cc1 30586729 JFGDIYOYXAJKIV-SFHVURJKSA-N 460.847 4.192 0 40 JIAB O=C(NCCNC(=O)c1ccccc1Cl)NCCSCc1ccc(Br)s1 31123413 GOSWAPSKEFYNIT-UHFFFAOYSA-N 476.849 4.126 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)cc1 32674379 JCULAUZFFMJYEH-HSZRJFAPSA-N 457.914 4.190 0 40 JIAB CC(=O)c1ccc(OC[C@H](O)CN2CC3(CCCC3)c3cc4c(cc3[C@H]2C)OCCO4)cc1 32900870 CVQRZWSUJRDVSF-WIYYLYMNSA-N 451.563 4.289 0 40 JIAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@@H](C)c1ccc(Cl)s1 40081528 HPESYRCZEUBQSK-BALAJYPESA-N 459.058 4.291 0 40 JIAB O=C(c1cccc(F)c1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1 44974753 UDKVVDYEBGEPIP-UHFFFAOYSA-N 497.573 4.337 0 40 JIAB O=C(Nc1ccc(F)cc1Br)C1CCN(Cc2nc(-c3ccccc3)no2)CC1 51317153 GKWSHYOIMVJDIF-UHFFFAOYSA-N 459.319 4.489 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5C)no4)c(C)c3c2=O)cc1 64439182 WOOCQPCSZWIUIO-UHFFFAOYSA-N 487.541 4.439 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccc(C)cc3)c(=O)c21 64817146 CXNNVVAUCWROEA-UHFFFAOYSA-N 483.544 4.287 0 40 JIAB CC(=O)Nc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)cc1 67240971 WIEYCSMOGRFHBG-UHFFFAOYSA-N 472.530 4.121 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(C(F)(F)F)cc4)nc23)c(C)c1 67255711 SVIJLADGAJZLTP-UHFFFAOYSA-N 473.480 4.317 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N[C@H]3CCc4ccccc43)nc3ccsc3c2=O)c1 67689974 YKQHNRMJOIIGHH-FQEVSTJZSA-N 477.611 4.411 0 40 JIAB C[C@]1(c2cccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)c2)NC(=O)NC1=O 71937887 BUJQNLJINZERLJ-AREMUKBSSA-N 454.461 4.348 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 95116959 MIRGJVZRVKMYAI-UHFFFAOYSA-N 480.995 4.283 0 40 JIAB CC(C)[C@H](NC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O)c1ccc2c(c1)OCCCO2 96883530 YNJDKASPONOZSY-SRKIZSPNSA-N 472.588 4.459 0 40 JIAB CCOC(=O)c1ccc(N2CCN(Cn3nc(-c4ccc(N(CC)CC)cc4)oc3=S)CC2)nc1 97029969 WLEKUOMPAUGMRX-UHFFFAOYSA-N 496.637 4.070 0 40 JIAB CCOc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc1OCC 98212910 NCJIQHYOQNFJEC-UHFFFAOYSA-N 452.530 4.412 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 100396816 ZTDVDZJDXPJTNP-IBEPOWJWSA-N 462.933 4.006 0 40 JIAB COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 103130174 AVWAARJGOXGXKN-ZFFYZDHPSA-N 452.510 4.079 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(O)cc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104224433 DLDZDCYAAKJJNG-NVIQENEESA-N 461.943 4.343 0 40 JIAB Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Br)cc3Br)C2=O)c1 113561494 KPCOLICNUAAUIS-CQSZACIVSA-N 456.159 4.218 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br 222812440 SJOOAWWQNIODIL-MRXNPFEDSA-N 485.378 4.153 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c2ccccc2O1 223053939 ICCMGCFVBAUIQC-SFHVURJKSA-N 495.439 4.414 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C 223142600 NVLTUZLHQYPMLB-ROUUACIJSA-N 461.400 4.468 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccccc1 223506472 VYZYTJYINKDNTH-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2C)cc1 223986220 YFKDVRITYDIZQH-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 224028283 ULJGFFMHZSGHRS-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 224735207 AWCAKXUGDIICMR-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CCOc1ccccc1CCCNC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225125136 CMRDGYOQGBXMSI-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1NS(C)(=O)=O 225473125 HWUZUEZYMJENFA-FGZHOGPDSA-N 485.635 4.021 0 40 JIAB O=C(c1ccccc1)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225540060 GWWSVBRWJWHINO-IBGZPJMESA-N 466.534 4.096 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c2ccccc2)c(C)c1 225842945 BFULTMJFQQXYPN-VWLOTQADSA-N 454.567 4.110 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(O)c(Br)c2)cc1Br 226243988 AXTLITYLRUXWHZ-UHFFFAOYSA-N 474.174 4.361 0 40 JIAB CC1(C(=O)N2C[C@H](c3ccccc3)[C@H]3COCC[C@H]32)CCN(C(=O)c2ccc(F)cc2)CC1 257203889 ASBZIFHBGGAUQQ-WXFUMESZSA-N 450.554 4.099 0 40 JIAB CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)n1 257250594 JNFDJDNJFRTQAE-HSZRJFAPSA-N 471.540 4.297 0 40 JIAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@@H](C)c2ccccc2)c1 257311931 ULRJTECBUYMMLE-KRWDZBQOSA-N 463.486 4.291 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(Cl)cc3)C2)cc1Cl 260736906 JHTIZLRWNFOXCA-ZBFHGGJFSA-N 471.406 4.280 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 408561551 JMHOIYRZYDMXPJ-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1 408579808 PDLPQAGJFIRQHQ-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c(C)c1 408664691 QVEHUXBHOYRANV-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1cc(Cl)c(Br)cc1C 408665735 WTFDDWCOOHZUEI-UHFFFAOYSA-N 483.746 4.320 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1cccc2ccccc12 408671948 YLZMHMDHGJDPJQ-WBYKHBECSA-N 468.509 4.171 0 40 JIAB CC(=O)c1ccc(NS(=O)(=O)c2cccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)c2)cc1 408722823 XKUSPCRWGDUDDA-YKSBVNFPSA-N 454.548 4.006 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3cc4c(cc3Br)OCO4)C2=O)c1 408933758 KPDSNPYQGMLAGT-REZTVBANSA-N 475.320 4.161 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)CC1 409116825 MVQGMOARWMNXHO-UHFFFAOYSA-N 490.840 4.070 0 40 JIAB COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409224160 JDHPIGHHKBSBNB-LICLKQGHSA-N 460.305 4.155 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1OC 409227294 ZABVFLCPIFMDTR-LICLKQGHSA-N 462.321 4.386 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409348806 TTXQTIZHVIXVML-VVRYKASASA-N 450.560 4.485 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c(C)c1 409348894 TWLJLPXSMYHOPQ-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@H](CC(C)C)NC(=O)c3ccccc3Cl)n2C)n1 409352441 VVEGODMISAWHTP-INIZCTEOSA-N 493.058 4.481 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409358573 LXWOJUVVJNYNAL-UHFFFAOYSA-N 492.630 4.391 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 409381855 OHRXLWZDRXCZSR-UHFFFAOYSA-N 451.759 4.450 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)CC1 409409911 JXDYPBCJTZANBP-UHFFFAOYSA-N 493.629 4.384 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCn2ncc3ccccc32)Cc2ccc(F)cc21 643556221 JXQQPSMICKCQNJ-UHFFFAOYSA-N 479.600 4.061 0 40 JIAB Cc1cccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1C 1549168095 TWLBFZOGXSMOPX-RUZDIDTESA-N 473.617 4.159 0 40 JIAB O=C1CN2CCN(C(=O)c3cccc(Cl)c3)C[C@@H]2COc2ccc(-c3ccc(F)cc3F)cc2N1 1772594482 FCBNCPHJKDIXDW-HXUWFJFHSA-N 497.929 4.443 0 40 JIAB CCC(=O)Oc1c(OC)cccc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 684384 QUVJRRBDCYEGFJ-QHCPKHFHSA-N 480.546 4.419 0 40 JIAB CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 823571 NANGDBFGRACSQX-GOSISDBHSA-N 451.317 4.072 0 40 JIAB O=C(Nc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1)C(c1ccccc1)c1ccccc1 950375 ZIMZLLXLESOMCN-UHFFFAOYSA-N 493.610 4.088 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccs2)cc1 1339401 QYPBOZVCDRLMAO-VWLOTQADSA-N 485.569 4.485 0 40 JIAB COC(=O)c1cccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c1 1361325 VXFOUXJWSGXUAL-UHFFFAOYSA-N 471.542 4.005 0 40 JIAB O=C(c1ccccc1F)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1378129 JDVJPWRCAAVOAP-UHFFFAOYSA-N 462.452 4.420 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2 2450861 OOYFJXHYIMWJNH-UHFFFAOYSA-N 466.494 4.228 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCc5ccccc54)c3)CC2)c1C 2628326 LCNOZZIFNAUAGT-UHFFFAOYSA-N 489.641 4.407 0 40 JIAB CCCc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1 2656625 NZFCBDUTZFPGNW-MRXNPFEDSA-N 462.523 4.445 0 40 JIAB COc1cc(C(=O)COC(=O)CSc2ccc(Br)cc2C)cc(OC)c1OC 3247434 STDQDMUUXYNABJ-UHFFFAOYSA-N 469.353 4.302 0 40 JIAB COCCCn1cnnc1SCc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 3434014 KDZRXRKSBIKZLF-UHFFFAOYSA-N 498.634 4.082 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Br)s3)nnc12 3544512 MIINSJOBPRNFHI-UHFFFAOYSA-N 463.382 4.253 0 40 JIAB CCCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1 3637579 HDMZMMMEVWQQCS-PZJWPPBQSA-N 460.596 4.484 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCCC1=CCCCC1 4637543 DXZWOCPXBYBJBD-INIZCTEOSA-N 462.593 4.101 0 40 JIAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)c4cccs4)c(=O)n2C3)cc1 5398888 UGYBXRAHIYTIAU-FUHWJXTLSA-N 476.558 4.016 0 40 JIAB biogenic,in-vitro CCOc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 8595750 KHLRUJCLQWYKMT-AREMUKBSSA-N 491.544 4.143 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)N3CCN(c4ncccn4)CC3)c12 8824330 RGCIHBVZPZUCHL-UHFFFAOYSA-N 481.585 4.210 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2oc3ccc(Br)cc3c2C)c(C)c1 8878193 MFAIFBCSBMFJKL-UHFFFAOYSA-N 487.350 4.341 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1 8936444 OVVKLDRIYWKPFF-NRFANRHFSA-N 484.600 4.467 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccccc2OC)cc1 9238046 IBHQVRCXSTVEGE-FGZHOGPDSA-N 473.558 4.360 0 40 JIAB O=C(Nc1ccccc1N1CCCC1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9244845 HMEPIYHNAOUTDK-UHFFFAOYSA-N 498.468 4.150 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1nnc(C2CC2)s1 9302673 IXDDFPXQFXSKAP-UHFFFAOYSA-N 470.624 4.216 0 40 JIAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9375959 MRUCXPNYJOIIIW-RLWLMLJZSA-N 488.931 4.004 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2-c2cccnc2)cc1 9635612 HRGLLTFCIZNNHD-UHFFFAOYSA-N 484.585 4.457 0 40 JIAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccnn1Cc1ccc(Br)cc1 9834702 JEKOLKHBEXBUIH-FQEVSTJZSA-N 491.336 4.365 0 40 JIAB CCCOc1ccc([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)cc1OCCC 9963533 SVGHZEUNOHFSHL-OAHLLOKOSA-N 489.059 4.477 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cccc(OC)c3)c3ccc(F)cc3c2=O)cc1 9970978 FKTLFHINXKTSNR-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB Cc1cccc(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 10110708 HYLPYOGJSYMTED-UHFFFAOYSA-N 462.921 4.182 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c(C)c1 10446898 UOAFOYUPMJRFQS-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 10448552 GDJHPBKALJUTRJ-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COc1c(Br)cc(Cl)cc1NCC(=O)Nc1cccc(C(=O)NC2CC2)c1 10944965 QKBAVGONTDLVBT-UHFFFAOYSA-N 452.736 4.054 0 40 JIAB CCN(C[C@H](O)COc1ccc(OC[C@@H](O)CN(CC)C2CCCCC2)cc1)C1CCCCC1 11565517 VSGSVHFSHDWESR-UIOOFZCWSA-N 476.702 4.475 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 11866817 LRBDFTCHXNSVFG-TWWFPWMWSA-N 465.546 4.383 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3Br)o2)c1 12173488 IPJHABYZYJHGMP-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB Cc1c(C(=O)Nc2cccc(-n3cnnn3)c2)nnn1-c1ccc2noc(-c3ccc(Cl)cc3)c2c1 12273980 XBQZEBRJIQTDBE-UHFFFAOYSA-N 497.906 4.265 0 40 JIAB COc1ccc(-n2c(SC[C@@H](O)COc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 12554413 VNCYJUBLXVYEDL-NRFANRHFSA-N 462.575 4.487 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2S(=O)(=O)Nc2ccccc2)cc1OCC 12557142 LMGZWLPFSFOAJZ-UHFFFAOYSA-N 476.576 4.086 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 12605376 RAIQRCWEVNSKJN-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB C[C@@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 12634849 BMVAFMLCFVNQFU-SNVBAGLBSA-N 467.922 4.123 0 40 JIAB COc1cc(CN(C)C(=O)CN2C(=O)CCOc3ccccc32)ccc1OCc1ccccc1 12814990 LQBDDSNGECKIIQ-UHFFFAOYSA-N 460.530 4.048 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)N2CCC(C(=O)NCc3ccccc3)CC2)c(Br)c1 12816684 QHQALZNYJXAGCC-QGZVFWFLSA-N 458.400 4.113 0 40 JIAB O=C(CN[C@@H](c1ccccc1)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12850282 HOGVTEBWKRHADE-DEOSSOPVSA-N 469.632 4.240 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12944767 WNTQMWOZMQBOJB-UHFFFAOYSA-N 492.801 4.018 0 40 JIAB 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JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 14410763 LSYBANVGKIBCFD-SANMLTNESA-N 460.555 4.162 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 15133009 HBCLOSVPRBJWFK-SFHVURJKSA-N 468.575 4.328 0 40 JIAB O=S(=O)(NC[C@H]1CCC[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1 16429130 PREUOHZFGJKULV-IYBDPMFKSA-N 491.462 4.057 0 40 JIAB O=C(C[C@H]1C(=O)N(Cc2ccc3c(c2)OCO3)c2nc3ccccc3n21)Nc1ccc(F)c(F)c1 19962024 HXJVOYGBWYFJRS-FQEVSTJZSA-N 476.439 4.160 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20006917 CBVKYXQJJUURHZ-JOCHJYFZSA-N 466.603 4.403 0 40 JIAB CSc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008369 UJXLKAHFYQIQOM-SBUREZEXSA-N 472.607 4.315 0 40 JIAB COc1cc(CN2CCC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)C2)cc(OC)c1OC 20228312 GPZAGPUOXJFEME-XMMPIXPASA-N 466.622 4.406 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c1 20493376 CCXWCFABJVTQJF-UHFFFAOYSA-N 452.576 4.294 0 40 JIAB 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JIAB CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(F)cc1 225947797 ONHCDZCBYKICKT-NRFANRHFSA-N 474.941 4.329 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@@H]2c2nc(N)ncc2-c2ccc(Cl)cc2)n1 257276629 NUNRZFGUBXCECY-HXUWFJFHSA-N 465.989 4.342 0 40 JIAB Cc1cc(C)n(CCCC(=O)N2CCC[C@@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)n1 257304643 SMMHLDPHQVVAOV-JOCHJYFZSA-N 464.545 4.134 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4cccc5ccncc45)C3)CCOCC2)cc1 257340549 ZGRAUBVGIVIETN-OAQYLSRUSA-N 460.574 4.009 0 40 JIAB COC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 408587351 BOHNVMBEZXVKFN-UHFFFAOYSA-N 458.241 4.365 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408641946 DLEOJSXIACOYCC-ZYNNUQKQSA-N 499.350 4.049 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408663256 MUMZESJDWYJPBK-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 408694692 LOWZJHMKLNXQRT-FQEVSTJZSA-N 458.511 4.431 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1cccs1 408914512 OBYFMYKQMHJSSL-PZNLSKEWSA-N 492.647 4.367 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)ccc1OS(=O)(=O)c1ccccc1 408956551 REFZGBRVRXIUTC-ZHZULCJRSA-N 467.474 4.337 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(OC)cc2)cc1 409060086 SMPLBDLMPDLEPA-AGCKMMHDSA-O 499.374 4.027 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cc(C)cc(C)c3)C2=O)cc(Br)c1O 409350318 RPZUNXFQXOHQCY-RQZCQDPDSA-N 491.363 4.455 0 40 JIAB Cc1nc(C)n(CCC(=O)N2Cc3ccccc3NCC[C@@H]3CC[C@H](C2)N3Cc2ccccc2)n1 643567248 WOWGZXWJXDCHFK-IZZNHLLZSA-N 472.637 4.163 0 40 JIAB COc1cccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3cccc(c3)OCC2)c1OC 2037980723 GIRRRFOZHGKUOP-JWQCQUIFSA-N 482.621 4.388 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 638509 SLNMEDJWEZUZOT-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccco2)N(C(=O)Cc2cccs2)c2cccnc2)cc1 1353917 KRCQHNGEEMPBLJ-XMMPIXPASA-N 461.543 4.378 0 40 JIAB Cc1ccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c2c1 1372977 PIRVKXKIYMZHKE-UHFFFAOYSA-N 460.557 4.345 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCC1 1374763 LENVKFUZNZLGIO-QHCPKHFHSA-N 462.554 4.060 0 40 JIAB Cc1ccc(CN(CC(=O)Nc2ccc(N(C)C)cc2)C(=O)CSc2nc(C)cc(C)n2)cc1 1407684 KFDBLRNWGSTYFA-UHFFFAOYSA-N 477.634 4.227 0 40 JIAB COC(=O)[C@@]1(c2ccc(N(C)C)cc2OC)C[C@@H]2CCCN(CCc3c1[nH]c1ccccc31)C2 1618320 PIFNLEHBGRNRKU-HMILPKGGSA-N 461.606 4.360 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc1 2688501 UAMDTJHUEYYBBO-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1 3271576 JXCLPXLFIZOHEE-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Br)cc1F 3398408 CQKDIHZTISZOFL-UHFFFAOYSA-N 484.391 4.204 0 40 JIAB Cc1c(Cl)cnc(NC(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c1Cl 3477858 ZABLTRKZWDRPGM-AWEZNQCLSA-N 466.350 4.069 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)cc1OC 3486562 LAUZRBHOIRSUTP-UHFFFAOYSA-N 461.547 4.136 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 4176386 ZJXVHARQGIELEM-IYZJKTGWSA-N 474.310 4.288 0 40 JIAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)C3CCCCC3)C[C@@H]1C(=O)N2 4235885 MCITVKCOZBOXRD-JOCHJYFZSA-N 481.980 4.201 0 40 JIAB biogenic,in-vitro O=C(/C=C/c1ccccc1)O[C@H]1[C@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21 5223966 YMNWZTLIICAIHI-JLNDHFFNSA-N 470.562 4.488 0 40 JIAB C[C@@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 6142019 DPLGBTLDCZDSIR-UZUQRXQVSA-N 457.482 4.039 0 40 JIAB biogenic CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 6166055 PLMNYQGJWRRZQS-UHFFFAOYSA-N 484.552 4.446 0 40 JIAB O=c1/c(=C\c2cccc(O)c2)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 8417882 JVUJUSGLWFFDOR-XSZPGNIMSA-N 454.526 4.163 0 40 JIAB COc1cccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)c1 8595711 NPGZXADREBYMDD-MHZLTWQESA-N 487.581 4.230 0 40 JIAB aggregator COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)Nc4ccc(C(C)C)cc4)C3=O)c2c1 8765153 KASSQRQWLKABTE-QHCPKHFHSA-N 462.550 4.182 0 40 JIAB biogenic Cc1cccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)n2C)c1 8772335 KXAGAJIHIRPWNI-LJQANCHMSA-N 450.564 4.018 0 40 JIAB CCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789324 ANUGQSADVCDYNU-NGOKVRLYSA-N 475.589 4.405 0 40 JIAB biogenic CC(C)OCCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 8790009 XWZLVGBPHBJKDR-SBUREZEXSA-N 474.561 4.167 0 40 JIAB biogenic COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(C)s2)cc1OC 8894940 TXPIKSYRORJPQI-OAHLLOKOSA-N 460.606 4.395 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1Sc2nnc(CC)n2N[C@H]1c1ccc(OC)c(Cl)c1 9239171 QLISPWXUGAFNHN-VQTJNVASSA-N 457.987 4.463 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)NCc2cc(C)c(O)c(C)c2)nnc1-c1cccnc1 9284588 XSEPFZKKUCDJSY-UHFFFAOYSA-N 459.575 4.369 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccccc2)cc1 9295184 HWMAHYRXUJWDGX-GOTSBHOMSA-N 473.558 4.264 0 40 JIAB COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)ccc1OCc1c(C)noc1C 9508828 QCJFRQGHJMTZKD-UHFFFAOYSA-N 499.589 4.306 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4ccc(NC(C)=O)cc4s3)cc2)cc1 9714985 FJUJVWGOYUKMTQ-UHFFFAOYSA-N 496.570 4.316 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Nc1cccc(Cl)c1 9831426 AYMLITYKPSEMBD-UHFFFAOYSA-N 475.911 4.456 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1 9860298 LVXJEWQKVGHEAW-VXKWHMMOSA-N 479.583 4.412 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)Nc1cccnc1Cl 9880737 JAKQECSGNYERIU-UHFFFAOYSA-N 460.966 4.172 0 40 JIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC(=O)N1c2ccccc2Sc2ccccc21 9884484 GSBGBYWOSZBMFZ-UHFFFAOYSA-N 457.511 4.228 0 40 JIAB Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)cc1 10130323 HGQFXKKUVYXUOM-DHIUTWEWSA-N 475.497 4.086 0 40 JIAB Cc1cc(C(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c(C)n1Cc1cccs1 11418534 LHSUBCINVFILRL-UHFFFAOYSA-N 479.602 4.249 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCCc3ccccc3)c12 11696130 AYUNQBOXPUDUBW-QFIPXVFZSA-N 488.613 4.129 0 40 JIAB C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(C)Cc1ccc(Cl)c(Cl)c1 12541848 KDDQORNMVVHXQY-AWEZNQCLSA-N 494.404 4.043 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 12709974 TVIYVZMIWCLGCD-UHFFFAOYSA-N 484.984 4.329 0 40 JIAB CCN(CC(=O)Nc1ccccc1OC)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12745427 UVUYUIMUXUMIQT-GOSISDBHSA-N 481.496 4.004 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13023538 UWJFHJPCUUGURZ-SANMLTNESA-N 498.587 4.108 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13032526 IHUSMIWXQYFHKQ-RUZDIDTESA-N 487.560 4.306 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)o2)c1 13147662 GSEZZPMAEZSREQ-UHFFFAOYSA-N 498.989 4.290 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(F)c2)cc1 13501446 JJXWIJHOBUCWLO-SANMLTNESA-N 492.551 4.247 0 40 JIAB O=C(CCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)Nc1ccccn1 13501489 FWEFBEVRDJTMDS-SANMLTNESA-N 492.551 4.361 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2C)[C@H](C(=O)NC2CCCC2)c2ccncc2)no1 13505788 QOQWLXMEYTUEMK-SANMLTNESA-N 489.576 4.238 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1 13561949 QLXZAVZAYRLHNY-UHFFFAOYSA-N 451.489 4.264 0 40 JIAB O=C(c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 13583906 XQMMOSOGPHCKMX-UHFFFAOYSA-N 496.032 4.444 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1F)N1CCN(Cc2csc(-c3ccsc3)n2)CC1 14249114 ZXIOPDWKIGJNGM-UHFFFAOYSA-N 458.005 4.171 0 40 JIAB O=S(=O)(c1ccccc1Cl)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 15129178 GQDKTDCFSNXXCF-UHFFFAOYSA-N 464.978 4.461 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)N1CCCCCC1 16027738 WYTSXZLFXFVZPJ-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16323239 HPHLTRGQYJBGFU-UHFFFAOYSA-N 465.369 4.337 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135721 MPVUCBXFMXWIFJ-UHFFFAOYSA-N 457.469 4.023 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(CN3CCOCC3)c2)cc1 19707585 MCKMUGODDKDTJT-AREMUKBSSA-N 459.546 4.307 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2c(F)cccc2F)S(=O)(=O)c2ccc(C)cc2)c1 19856553 VGCOYUHFKGAMIH-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 19934506 RTDDFODLQYWJSR-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1cc(Cl)ccc1Cl 19935303 UEZCVTKKXSTNLX-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1Cl 20018090 NGQWCSJXBSTVAI-AWEZNQCLSA-N 471.406 4.280 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1OC 20040048 YJDVJYQXQLBUPB-SFHVURJKSA-N 468.575 4.161 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccc(C)c(C)c2)cc1 20060959 NPINCYHJTMRJLF-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB Cc1ccc([C@@H](NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)c2ccccc2)cc1 20462465 HXXVXOJUCKGBGA-SANMLTNESA-N 480.586 4.176 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(Cl)cc1)C2)Nc1ccc(F)cc1 20467770 LYRIAPKKTISWIP-UHFFFAOYSA-N 458.946 4.264 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21847595 YRQDINOBHFCPMS-MHZLTWQESA-N 473.573 4.312 0 40 JIAB CCN(c1cc(OC)c(OC)cc1C(=O)NC(c1ccccc1)c1ccccc1)S(C)(=O)=O 22252319 AEOMJSUZRQZQAD-UHFFFAOYSA-N 468.575 4.009 0 40 JIAB CC(C)(C)c1cc(NC(=O)COc2ccccc2-c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 22406922 WKMOVOVFPXOZEL-IBGZPJMESA-N 467.591 4.225 0 40 JIAB Cc1ccc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 22528196 QDZJYLQRAQIEAI-GOSISDBHSA-N 493.467 4.485 0 40 JIAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)CC1 23968571 VJWVHPWANQWDGO-QGZVFWFLSA-N 486.041 4.241 0 40 JIAB COCCn1c(Sc2nc3c(Cl)c(C)nn3c3ccccc23)nnc1-c1ccncc1 24767181 LXWHHVMKVQNSMN-UHFFFAOYSA-N 451.943 4.295 0 40 JIAB O=C(CC1(C(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)CCCC1)N1CCOCC1 32738149 AJOGCKYDLWWFMT-HSZRJFAPSA-N 459.590 4.225 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc1 33068166 LMCDCXYUKSCSNE-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)c1 33254983 DTMJOSDOVKYIDE-UHFFFAOYSA-N 479.606 4.207 0 40 JIAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 33407361 UDXZEWHVXGQPRW-VAWYXSNFSA-N 498.008 4.187 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 33717923 HGKHQWHPRMAPBN-QZTZHPFYSA-N 472.607 4.034 0 40 JIAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccc(F)cc1 35263604 YVXYPTADUXQHAN-UHFFFAOYSA-N 453.882 4.407 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1 35533778 SRZIJRXENJHHIQ-UHFFFAOYSA-N 491.598 4.166 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@@H]1c1ccc(OCCC(=O)O)cc1 40152390 PVVWBCAWRLINBU-JOCHJYFZSA-N 472.538 4.261 0 40 JIAB CC[C@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccccc1 44935422 ULBHEDGPKOTXPZ-SANMLTNESA-N 477.630 4.074 0 40 JIAB COc1ccc(-c2noc([C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)n2)cc1OC 57354844 JCFRQZPZZKDLRY-HXUWFJFHSA-N 455.470 4.334 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C2CC2)cc1 64987149 NAPBESPGADVDRS-UHFFFAOYSA-N 452.536 4.181 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1 67237384 LPYLNKULEFHHHT-UHFFFAOYSA-N 452.511 4.291 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC[C@@H]3CCN(c4ccc(F)cc4)C3)cs2)cc1OC 95369522 WUAKXIHMEWCAHY-INIZCTEOSA-N 455.555 4.152 0 40 JIAB COc1ccc(-c2cc(C(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c3ccccc3n2)cc1 100789072 GSYMHQJVPSUSRA-ICSRJNTNSA-N 451.526 4.332 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(C)cc3)n2CCOC)cc1 101050969 PGPFWLVAIBXGHD-VHXPQNKSSA-N 459.637 4.434 0 40 JIAB Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 101344399 UOMKNIOOXOCHDJ-FLFXDLLNSA-N 470.356 4.041 0 40 JIAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 138664821 VRJYULDXUUWEMG-UHFFFAOYSA-N 481.730 4.206 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=S)S[C@H]3CC(=O)N(c4ccccc4Cl)C3=O)CC2)cc1 215761707 NBQWMBDFOHIRNZ-FQEVSTJZSA-N 488.034 4.015 0 40 JIAB CN(Cc1ccccc1F)C(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 222706774 NQNPPKHBPPJXEB-UHFFFAOYSA-N 468.550 4.005 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223027648 VUNOVDMOAZTBTD-DEOSSOPVSA-N 480.992 4.122 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 223057558 CCGOQVYYGOPJTM-NTKDMRAZSA-N 452.576 4.064 0 40 JIAB C[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223651854 VWXGVGFVKUACJV-MRXNPFEDSA-N 486.556 4.353 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 224060165 SRTYBAHKCGHPBR-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 224901371 SJBQVMPXTXSZPV-UHFFFAOYSA-N 473.422 4.297 0 40 JIAB Fc1ccc(CNC(=S)Nc2nc(Cl)cc(N3CCN(c4ccccc4)CC3)n2)cc1 225951073 HJNKAPQKFBVBFE-UHFFFAOYSA-N 456.978 4.082 0 40 JIAB Cc1cccc(S(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257202287 ALDYHWQNQQHQGB-SANMLTNESA-N 470.635 4.248 0 40 JIAB Cc1cc(Nc2cccc(C(=O)N3CC[C@@]4(CN(CCc5ccccc5)C(=O)O4)C3)c2)nc(C)n1 257328852 XHJJQSYJWOTLBB-MHZLTWQESA-N 471.561 4.117 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H]3CC(C)(C)Oc4ccc(C)cc43)C2)cc1 260901839 OLHIYFHPCHRTSQ-UGKGYDQZSA-N 456.608 4.123 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Br)ccc21 408578432 UMWHAVDWRRVNPJ-UHFFFAOYSA-N 485.382 4.259 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(C)c2)CC1=O 408638357 BZTJBDKWXZXSBH-HJNYFJLDSA-N 474.557 4.196 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccs1 408665819 ZMCONWRSPQZVGS-LFSCOCTRSA-N 477.369 4.326 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3C)C(=O)[C@H]2C1 408673455 WWHONOWPNMVTNA-PMVMPFDFSA-N 486.568 4.416 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3cccc(C(=O)Nn4c(C)ccc4C)c3)CC2=O)cc1Cl 408678075 CMQGHWZGLIIUMN-LJQANCHMSA-N 464.953 4.442 0 40 JIAB C[C@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704638 QTDGVLGRJSIOPO-QGZVFWFLSA-N 484.599 4.402 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)cc2)cc1 408721515 JARGAYLGSAKTNJ-YKSBVNFPSA-N 456.564 4.202 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC 409166262 CJPVBGJWANBYLI-LICLKQGHSA-N 477.336 4.141 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C1=O 409245445 SZAXILYFJYSHAR-LICLKQGHSA-N 463.303 4.479 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C[C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)cc2)c(OC)c1 524730474 KPICPGDWHSSFMZ-JOCHJYFZSA-N 490.556 4.465 0 40 JIAB biogenic O=C1NCCCCC2(CCN(Cc3ccc(Cl)cc3)CC2)C(=O)NCCOc2ccccc21 643566763 YNDNIGMQQGZPDQ-UHFFFAOYSA-N 470.013 4.031 0 40 JIAB CN1CCC(C(=O)N2CCOCCOc3ccc(-c4cccnc4)cc3Cc3cccc(c3)C2)CC1 643568339 ZFEWQDBKCSOGLJ-UHFFFAOYSA-N 485.628 4.419 0 40 JIAB CCc1ccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 1076322501 ILBVDLDNAZGMOO-DEOSSOPVSA-N 469.628 4.294 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)CC1 1654247682 WKQSYYVXWUBBOK-YLJYHZDGSA-N 454.926 4.155 0 40 JIAB COC(=O)c1c(NC(=O)c2ccccc2OC)sc(C(=O)Nc2ccccc2OC)c1C 871543 SLQVBWDRDDYVQN-UHFFFAOYSA-N 454.504 4.365 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 914026 KSKFEOMDWZLNJJ-UHFFFAOYSA-N 474.582 4.473 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 927224 SKOYFSCNLGEJDR-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 1223882 UUNVVAWCVBWXDW-UHFFFAOYSA-N 458.923 4.174 0 40 JIAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@H]3C)cc2)CC1 1380706 VZULOMOOPHFLIC-AUSIDOKSSA-N 495.649 4.074 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1 2189083 QETWBOAWUHICLD-MHZLTWQESA-N 470.529 4.180 0 40 JIAB Nn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1Cl 2399441 CDXYYWGBJBUWMP-UHFFFAOYSA-N 473.183 4.459 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(Cl)c1Cl 2427992 LBAICCAHSYIDPI-UHFFFAOYSA-N 494.403 4.060 0 40 JIAB COCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(F)cc1 2441575 LFUHPNDMDSDNHW-HXUWFJFHSA-N 454.527 4.188 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3ccc(C)cc3c2=O)cc1 2693252 NPIUJFFUQCNUHK-UHFFFAOYSA-N 490.581 4.407 0 40 JIAB C[C@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1ccccc1 3251205 CJFFAUIFACALCZ-KRWDZBQOSA-N 486.977 4.199 0 40 JIAB COCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2sc3c(c2c1=O)CCCC3 3369435 UNYHBVQORAQZTI-UHFFFAOYSA-N 457.621 4.331 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1C 3370628 FKWZHTAGJHEIPX-SFHVURJKSA-N 473.529 4.051 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@@H]2CCCc3ccccc32)ccc1F 4647460 KAGXQNXQMUBMEY-HXUWFJFHSA-N 454.523 4.443 0 40 JIAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 6144330 JRTRINVTXYLSFO-GOSISDBHSA-N 482.558 4.297 0 40 JIAB C[C@@H](OC(=O)[C@@H]1CCCN1c1ncnc2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 8709231 RBUJLODUFJULPX-VGSWGCGISA-N 474.561 4.398 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CN3C(=O)NC4(CCC(CC)CC4)C3=O)cc2)cc1 8718784 SIYROXPDBDAMQC-UHFFFAOYSA-N 492.576 4.167 0 40 JIAB COc1ccc(-c2cc(NC(=O)CCn3nc(-c4cccs4)oc3=O)ccc2OC)cc1 8855534 CSVCMRCITFDSRF-UHFFFAOYSA-N 451.504 4.278 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccc(F)c1 8897913 MKNOQZUNVYUFAY-UHFFFAOYSA-N 486.956 4.161 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)c(C)c1 8910076 VWCKRXVJFWDUIW-UHFFFAOYSA-N 463.531 4.485 0 40 JIAB COc1ccc(Cl)c2sc(N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12 8967371 QWZOBURFULLWIE-UHFFFAOYSA-N 464.421 4.184 0 40 JIAB C[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)C1=O 8982137 XQHBRWCOYXIBNE-GOSISDBHSA-N 488.235 4.013 0 40 JIAB O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9126982 OMXMWSYWLRITDI-UHFFFAOYSA-N 478.599 4.060 0 40 JIAB C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 9128196 KZVFZZPZRJPHMQ-RYUDHWBXSA-N 468.385 4.387 0 40 JIAB O=C(C[C@H]1OC(=O)c2ccccc21)Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1 9186974 GYEWNVIBGFMDIQ-RUZDIDTESA-N 466.541 4.335 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc3oc(C)nc3c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9216930 OHROZKHLVXAMEN-UHFFFAOYSA-N 495.605 4.252 0 40 JIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NN1C(=O)NC2(CCCCC2)C1=O 9335901 TXRIHXLTJSCPTQ-UHFFFAOYSA-N 475.574 4.122 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccc(C(F)(F)F)cc2)cc1 9381091 UDDWZWCICZSOSR-UHFFFAOYSA-N 499.580 4.481 0 40 JIAB COc1cccc(-c2c([C@@H]3c4ccccc4C(=O)N3CC(=O)N3CCOCC3)c3ccccc3n2C)c1 9668916 FJDHEFLDTHWIMB-LJAQVGFWSA-N 495.579 4.258 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1S(=O)(=O)N1CCCC1 9699640 KPWMVLQXZZTKTB-UHFFFAOYSA-N 491.613 4.004 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1-n1cccc1 9707875 SYKXCJAWVMVVHK-UHFFFAOYSA-N 453.955 4.375 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4cc5c(cc4s3)OCO5)cc2)cc1 9715008 CLDAJZCTDFIIGV-UHFFFAOYSA-N 483.527 4.087 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCC2 9746386 IHUUTKURNYPXDU-UHFFFAOYSA-N 498.571 4.093 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 9795972 NIQZWGPAOSXINU-QFIPXVFZSA-N 483.973 4.170 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(Cl)cc1 9856810 CGHVUQMGIQBNQI-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB C[C@H]1Cc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2N1S(=O)(=O)c1ccccc1 10326153 CYEZRWJDGLHZQP-IBGZPJMESA-N 496.032 4.442 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 11197504 RMCBAJGTFRZPHK-UHFFFAOYSA-N 470.635 4.355 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(CC(C)C)C(=O)CCC(=O)Nc1cc(C)on1 12491304 OTEXXGUPHRXNOM-DEOSSOPVSA-N 486.613 4.241 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(C(=O)Cc5nc(C)cs5)CC4)cc3)o2)cc1 12690449 GXAQBLOLUJLYMW-UHFFFAOYSA-N 487.585 4.004 0 40 JIAB O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)N1c2ccccc2NC(=O)C12CCCC2 12700828 OADFRZPYWNHNKU-UHFFFAOYSA-N 450.510 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1F 12772605 LZENRQYVTZGJRI-HSZRJFAPSA-N 473.545 4.107 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2C[C@@H](C)C[C@H](C)C2)c1 13039750 YWIDGBAJPKJFAN-ROUUACIJSA-N 470.591 4.087 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13164661 SXIXMXKEUOEMHL-UHFFFAOYSA-N 487.585 4.258 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499533 UIJJMEJTFBEKAK-RUZDIDTESA-N 492.599 4.461 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13499623 XWMYOKVFLVFKLY-HSZRJFAPSA-N 452.603 4.064 0 40 JIAB C[C@@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1 13638398 ICUAPPFGUNQSEQ-QGZVFWFLSA-N 450.004 4.194 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(OC)c(OC)c3)cc2)cc1 15439027 PWUKTAIDUBOKCW-UHFFFAOYSA-N 470.547 4.085 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2)cc1OC 16227527 XPRCXZNJPUDPFK-UHFFFAOYSA-N 492.663 4.081 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 16624448 WHTBSLOQMVVBLE-NRFANRHFSA-N 472.589 4.303 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 16753460 UDMNSWBLVKYXIV-SJLPKXTDSA-N 453.963 4.079 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 19858214 QGKVJCBZYAKECH-OAHLLOKOSA-N 469.376 4.077 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Br)o2)cc1 19929315 YKYDNNJZLHETDA-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cccc(OC)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936033 GOGRQKSAOBPBAB-HSZRJFAPSA-N 454.548 4.094 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 20239266 ZCJLZGLGKZALIN-SFHVURJKSA-N 454.548 4.067 0 40 JIAB O=C(Cc1cn(CN2CCN(c3nsc4ccccc34)CC2)c2ccccc12)N1CCCC1 20591860 UZLVWSMIWJYPTH-UHFFFAOYSA-N 459.619 4.196 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)cc1 20802289 CHQSZRSQNSFORE-ZEQRLZLVSA-N 479.577 4.223 0 40 JIAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 22247008 OGWOERJSSHARPM-SANMLTNESA-N 480.605 4.197 0 40 JIAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 22252016 LUSRYCUULSDVRA-UHFFFAOYSA-N 480.892 4.414 0 40 JIAB CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22276518 HDYUKKZXNOXFKN-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(Cl)c2Cl)cc1OCC 22459202 NHYYUQNEUJQMIZ-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1 22627181 DUGQJKGBEYNLLT-NRFANRHFSA-N 467.570 4.254 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)c3cc4nc(-c5ccco5)cc(C(F)(F)F)n4n3)c2c1 22705420 OBXAHMVBKJKPDV-UHFFFAOYSA-N 469.423 4.471 0 40 JIAB CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854704 MKYRERCWHBLNGM-OAQYLSRUSA-N 451.571 4.105 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCc2cn3ccccc3n2)cc1 23320155 RRPNDQZOBMJQTO-SANMLTNESA-N 495.583 4.160 0 40 JIAB C[C@H]1CCCN(Cc2csc(NC(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)n2)C1 24886977 CIFAPARLKQFXKK-INIZCTEOSA-N 459.593 4.194 0 40 JIAB CCOc1ccc([C@@H](NCC(=O)NC(=O)Nc2ccc3c(c2)OCCCO3)C(C)C)cc1OCC 27381266 XLFQESBEAJGZCT-VWLOTQADSA-N 485.581 4.280 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 27571023 WQTOSDSCJLRBTH-XKZIYDEJSA-N 472.497 4.374 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc([C@H]3C[C@H]3C)o2)c1 29885543 NKTHGDGMFIBTNH-UZLBHIALSA-N 454.548 4.485 0 40 JIAB O=C(c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)N1CCC[C@H](c2nc3ccccc3o2)C1 31128149 ZANLRXMGHRMTND-SFHVURJKSA-N 486.553 4.409 0 40 JIAB COc1ccc(Br)cc1-c1nc(Cn2nnc(C(=O)Nc3cccc(C)c3)c2N)c(C)o1 33291661 VLSYVXMRDWSJQS-UHFFFAOYSA-N 497.353 4.204 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)c2ncnc3c2cnn3-c2ccccc2C)cc(OC)c1OC 35681889 VJBNSNHQGAYNOX-HXUWFJFHSA-N 489.576 4.335 0 40 JIAB CN(Cc1nc2ccccc2n1C(F)F)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1 36395474 GMDTXCYQAREBKT-UHFFFAOYSA-N 455.509 4.202 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(F)cc4)CC3)c3c(C)noc3n2)cc1 36613687 JSEPVBOXQNOCQN-UHFFFAOYSA-N 460.509 4.304 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)C(Cl)(Cl)Cl)o2)cc1 39773222 OKWKZJMXVVQKES-UHFFFAOYSA-N 455.685 4.306 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl 39995770 OXDQLDKKISTTCY-KSFYIVLOSA-N 467.953 4.142 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@@H]2c2ccc(Cl)cc2F)c1 40288398 PXSNYOAOETWFIF-FQEVSTJZSA-N 458.877 4.177 0 40 JIAB COCc1nn2c(ncc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40397098 IHUDOQZUHONJCJ-UHFFFAOYSA-N 488.519 4.257 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21 57473285 NNLPSXPMJLSDTI-UHFFFAOYSA-N 453.951 4.068 0 40 JIAB COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccccc2Cl)cc(OC)c1OC 59502342 PIVLRHNSOXDZHA-UHFFFAOYSA-N 480.904 4.266 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3F)Oc3ccc(C)cc32)cc1 64985907 MHTVXCRGQFRJJJ-QFIPXVFZSA-N 458.486 4.177 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)c(OC)c1 67286728 DCCUAOKNCQZTHA-AREMUKBSSA-N 491.588 4.054 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 101129896 BWFLKAYZLZOWIC-HJOGWXRNSA-N 474.488 4.362 0 40 JIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 105544619 AEMFCFMXFWCPLU-NAYZLEMJSA-N 465.546 4.428 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)C(C)C)cc1 107675996 BHLHPVCDTSFRFE-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1OC 216246268 GLGRUBVCLHRLFC-SFHVURJKSA-N 460.596 4.068 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222544425 LHHSLNCEBCKKTB-MRXNPFEDSA-N 499.416 4.138 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 222773588 NPUGGHGEMYVVCR-RUZDIDTESA-N 458.539 4.113 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc2c(c1)CCCC2 223070179 PUCZUIWGWOOQKM-QHCPKHFHSA-N 477.026 4.121 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223499634 FOCYXFTZLHACOC-DFBJGRDBSA-N 464.587 4.391 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c(C)n1CCCN1CCOCC1 223852792 JGQLZQLGFRPCSW-FTJBHMTQSA-N 491.661 4.105 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1 224220044 LAUGMMJVLMKZCO-UHFFFAOYSA-N 486.678 4.154 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224296598 RXRHUGYTLVNOJW-GOSISDBHSA-N 461.537 4.129 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224356651 YYKLXWLQEVBFBB-IBGZPJMESA-N 453.004 4.031 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 224584031 JITUKEUDKCSXFO-IBGZPJMESA-N 497.817 4.433 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)s2)cc1 224661889 BBIZPOSKBMBNFV-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(OC)c3)cc2)S(C)(=O)=O)cc1 224749367 NQEYPIJCQLXNEX-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 224754485 AHKPMVKBBYYFRL-UHFFFAOYSA-N 453.029 4.327 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCc1ccc(Cl)cc1Cl 225007353 AGBHBTSCOLZVSD-UHFFFAOYSA-N 471.406 4.036 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 225154196 FXQXYDMNYJNQPP-OAQYLSRUSA-N 461.400 4.470 0 40 JIAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1 225892215 BXBDGJGEUWBPQY-NHCUHLMSSA-N 481.714 4.228 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)cc1 229669428 XBZFWBUPXLINMY-PPSLNNBKSA-N 477.564 4.318 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)C[C@@H]1Cc1cccc(F)c1 257250808 JOCDBAOFSNPBHS-QHCPKHFHSA-N 473.552 4.055 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4ncccc34)C2)cn1 257269100 MOOPXHVMGUKQBV-HXUWFJFHSA-N 454.530 4.457 0 40 JIAB CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](Oc2ccc(F)cc2)[C@H](O)[C@H]1N1CCc2ccccc2C1 257323405 WKAFZGVEHFDSPG-LWSSLDFYSA-N 456.558 4.048 0 40 JIAB CC[C@@H]1CSC2=N[C@H](c3ccccn3)[C@H](c3ccc(O)c(I)c3)N21 260772332 NJDIKYDMZPFVHQ-JLZZUVOBSA-N 451.333 4.371 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408640676 BKYPHMCRKNWKFJ-PJMHPDBPSA-N 462.933 4.084 0 40 JIAB CCN1CCC[C@@H]1CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408647140 BDTSCNQTQWQMBA-WZRMCYSBSA-N 455.385 4.064 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccc(Br)cc1 408659506 SPXXQIRJCKRIEV-MRXNPFEDSA-N 467.319 4.137 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc3ccccc23)cc1 408661219 DYGJLAKDCAGADZ-UHFFFAOYSA-N 462.502 4.307 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2C)CC1=O 408666335 HKSVPBDAHBCMHG-SFHVURJKSA-N 487.394 4.417 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1F 408693572 AGVXAHMNKPFRPW-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccc(C)cc3)CC2)cc1 408694432 GXXPXGNZHASIKF-UHFFFAOYSA-N 478.705 4.167 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1 409076495 AZIJNTJBXCGKFF-UHFFFAOYSA-N 489.956 4.267 0 40 JIAB COc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCc1ccccc1 409098532 PBUZEIQLLLXQOE-HYARGMPZSA-N 471.513 4.114 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1O 409341100 DTQBKYPAHVJPDH-ODLFYWEKSA-N 472.950 4.066 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 409347848 NBLMHEIKFBHSPH-SUMWQHHRSA-N 484.453 4.322 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 409389049 GCKWBRUQTUWWOK-UHFFFAOYSA-N 464.543 4.048 0 40 JIAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CCCCC4=O)cc3)CC2)c(C)c1 585279087 CKDANTAGAFUCAW-UHFFFAOYSA-N 480.649 4.491 0 40 JIAB CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N1CCC(c2ccnc(Nc3nccs3)n2)CC1 2037836043 NHIDACVYAOPLDH-SFHVURJKSA-N 472.615 4.172 0 40 JIAB O=C1N[C@@H](Cc2ccccc2)COCCCCN(Cc2cscn2)CCOc2ccccc21 2037988810 JQAYXCGISCVWBQ-QFIPXVFZSA-N 465.619 4.176 0 40 JIAB Cc1c(N[C@H](NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 631790 NXLMXXKAAHEUGP-XMMPIXPASA-N 474.948 4.189 0 40 JIAB COc1ccccc1-c1n[nH]c(S[C@@H]2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)n1 684947 VLAQVSPIZXDGQO-HXUWFJFHSA-N 480.590 4.262 0 40 JIAB COc1ccc(CCn2c(SCCN3CCCCC3)nc3ccccc3c2=O)cc1OC 905634 KMACGUUTIFYAQO-UHFFFAOYSA-N 453.608 4.234 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1Cl 919140 MXFRMMZPICATPH-UHFFFAOYSA-N 497.960 4.005 0 40 JIAB CCOc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccc(O)cc2)cc1 921309 APHZOLMKACPFGE-RUZDIDTESA-N 474.561 4.418 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)c(=O)[nH]c2c1 1373283 VZOWKLTWAITFPS-UHFFFAOYSA-N 456.594 4.319 0 40 JIAB CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2109641 WVKWWLKOTGQDGT-WXVAWEFUSA-N 475.589 4.449 0 40 JIAB biogenic COc1ccc(-c2nc3s/c(=C\c4cccc(Oc5ccccc5)c4)c(=O)n3n2)cc1OC 2374935 VMGPTDJWQYKCEJ-HMAPJEAMSA-N 457.511 4.175 0 40 JIAB Cc1cc(C)cc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 4123094 AMCSKTRMMLLVSW-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccccc2I)ccc1NC(=O)C(C)C 5944616 GFSWQURJHYJPSM-UHFFFAOYSA-N 497.358 4.021 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4ccc(OC)cc4)CC3=O)cc2)cc1 8383588 ZVLFJXWOQWCICZ-LJQANCHMSA-N 475.497 4.275 0 40 JIAB CCc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccncc2)cc1 8599540 INQXELNNXDVXKB-DEOSSOPVSA-N 456.546 4.361 0 40 JIAB Cc1sc2nc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n(C(C)C)c(=O)c2c1C 8768760 CEAXGFJHRQZVKY-IBGZPJMESA-N 457.621 4.348 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)ccc1NC(=O)C(C)C 8835613 CGQFYGZPLXQTRR-UHFFFAOYSA-N 494.411 4.496 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3CCC(C)C)c(C)c1 8840967 ZCWUHKVBZFEIQV-UHFFFAOYSA-N 457.596 4.470 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2cccnc2)c2nc3ccccc3s2)cc1 8842268 DYZIVBVUYNQMPH-QFIPXVFZSA-N 492.626 4.386 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)cc1OC 8845323 HRXIQPSMIRHPNH-RUZDIDTESA-N 465.550 4.470 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)N(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1C 8851871 UKTZMIZEMUDSHM-NRFANRHFSA-N 493.629 4.444 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H]2CCCC[C@@H]2C)s1 8912489 CEBXOPJWGPNOOW-DOTOQJQBSA-N 456.655 4.459 0 40 JIAB CC(C)c1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 9064494 RNDLKDBFEGKBLY-UHFFFAOYSA-N 457.468 4.342 0 40 JIAB CCN(c1ccc(NC(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc1)C(C)C 9096925 ZTJHDSSPVUGVHC-UHFFFAOYSA-N 458.555 4.062 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)c1ccc(-n2ccnc2)cc1 9157023 VYUMMFBZMRBGGL-LJQANCHMSA-N 466.607 4.317 0 40 JIAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(Cl)cc1 9260406 PWWHQFYUMCWCPM-IZZDOVSWSA-N 476.389 4.182 0 40 JIAB COc1ccc(CNC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc4c(cc32)OCCO4)cc1 9320042 AURRQQVVSLGICA-UHFFFAOYSA-N 499.567 4.018 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9336624 QERRCONFKSSHNY-LBPRGKRZSA-N 454.533 4.387 0 40 JIAB COc1ccccc1C(=O)NCCn1cc(SCC(=O)NC2CCCC2)c2ccccc21 9394712 QIXZEKWTRUVSOR-UHFFFAOYSA-N 451.592 4.231 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)cc2)cs1 9592146 WGFGFOVTEXDLOL-UHFFFAOYSA-N 470.620 4.221 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9594541 QIFTXDAASBTQPA-IBGZPJMESA-N 460.559 4.188 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3C)nc3c(c2=O)SCC3)cc1OC 9603049 RGGDYYGFPRHCPH-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9613197 IBJMSWMWORZOJI-UHFFFAOYSA-N 483.011 4.017 0 40 JIAB CSCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)c1nnc2ccccn12 9684573 MYNVKSSAGBOORV-HKUYNNGSSA-N 494.448 4.401 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 9713805 YMCMYSNZQCLHRI-GOSISDBHSA-N 484.585 4.244 0 40 JIAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CC1 9715446 QDGUSBMINAECRV-CQSZACIVSA-N 471.000 4.006 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)nnc2N2CCOCC2)cc1 9731112 OQFFFGPAXMFEIS-LJQANCHMSA-N 495.674 4.422 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(oc3ccccc32)c1=O 9749493 SNYIVEMUDVREPC-UHFFFAOYSA-N 465.531 4.460 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9782655 BXHQCCOUNXYYNL-GOSISDBHSA-N 455.605 4.101 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)Cc2ccccc2)c1 9907949 VLQHIKMOLGGQBW-UHFFFAOYSA-N 471.557 4.007 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NN4C(=O)N[C@@](C)(CCc5ccccc5)C4=O)cc3)o2)cc1 10029156 QIHFIAPZZHEREE-NDEPHWFRSA-N 495.539 4.300 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1OC 10328947 XPHQLTWSEMKUSQ-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCSc1ccc(Cl)cc1)S(C)(=O)=O 10331719 HVDVNVVDJPAPIQ-AWEZNQCLSA-N 461.436 4.365 0 40 JIAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)ccc2c1 11122749 XLSNILAJYAVJBM-UHFFFAOYSA-N 466.603 4.182 0 40 JIAB COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)ccc1OCCC(C)C 11914087 WASPAXYZUXHWQZ-VWLOTQADSA-N 465.550 4.062 0 40 JIAB COC(=O)c1cc(CNC(=O)c2ccc3ncccc3c2)cc(NC(=O)c2cccc(OC)c2)c1 12048111 JREIEKVJGMAAAJ-UHFFFAOYSA-N 469.497 4.212 0 40 JIAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)Nc1ccc(N2CCCC2=O)cc1 12692012 NPEYCCUQTHUAQB-UHFFFAOYSA-N 495.576 4.034 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1 12714164 JMGXNFFYHIBPJL-XMMPIXPASA-N 491.617 4.186 0 40 JIAB Cc1ccc2nc3c(c(C(=O)OCC(=O)N(C)Cc4cnn(-c5ccccc5)c4)c2c1)CCCC3 12902072 LRHZTLXAKQLKHD-UHFFFAOYSA-N 468.557 4.423 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)nc1)NCc1ccc(Cl)cc1Cl 12919112 WQMUYIOPOCHJRP-UHFFFAOYSA-N 488.780 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 12939348 SAROFXFGPTUHEB-MRXNPFEDSA-N 480.512 4.131 0 40 JIAB O=C(Nc1cccc2ncccc12)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12971666 WBMNRWKJMMPVBO-OAHLLOKOSA-N 474.380 4.037 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 12976180 XTLXSMBFZGHDOM-HNNXBMFYSA-N 498.432 4.125 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nnnn3-c3c(C)cccc3C)n2)c1 13112599 LQVDKXWGVJYHNP-UHFFFAOYSA-N 482.591 4.151 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccc(F)cc2)c2cc(C)ccc2C)c1 13503682 GQBUHCGAJLKUHL-UHFFFAOYSA-N 476.552 4.214 0 40 JIAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(C(=O)c4c(C)nc5sccn45)cc3)cc2C[C@@H]1C 14205245 OYYNJGYAYBWUPD-AWEZNQCLSA-N 494.598 4.034 0 40 JIAB COc1ccc(S(=O)(=O)[C@@H](CNC(=O)c2cccc(Br)c2)c2cccs2)cc1 15780880 UGBZBIXJTDKFRX-IBGZPJMESA-N 480.405 4.464 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(Br)cc1 16044152 ONXZIUQDECBXPY-UHFFFAOYSA-N 496.608 4.270 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)ccc2OC)N3)C1 16185259 GTBDVNZCURNWJU-INIZCTEOSA-N 466.357 4.463 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N3CCN(C(=O)c4cccs4)CC3)[C@@H]2c2cccs2)cc1 16694912 GSFIMRKJOXCIOX-WMZHIEFXSA-N 479.627 4.197 0 40 JIAB O=S(=O)(c1ccc(I)cc1)N1CCN=C1Cc1cccc2ccccc12 16780438 PDTZDKSWOVDYGG-UHFFFAOYSA-N 476.339 4.090 0 40 JIAB CCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Br)cc4)no3)n2)cc1 16844828 ZUXFTCNSEJQWSK-UHFFFAOYSA-N 453.296 4.170 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)c(C)c4)ccc32)cc1 17053166 XNFIMTQWYCVFHQ-UHFFFAOYSA-N 486.615 4.254 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2ccc(C)cc2)cc1Br 19856302 PUIICEBVDAZGAP-UHFFFAOYSA-N 483.428 4.124 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)NCCSCc1ccccc1 19869013 REKIHMLGUXSDOU-UHFFFAOYSA-N 456.564 4.051 0 40 JIAB O=C1C[C@@H](c2ccc(Cl)cc2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899856 LVJDULOZDJJDPQ-IBGZPJMESA-N 476.964 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1C 20009145 BORCRNZDVMSBHS-QHCPKHFHSA-N 458.624 4.122 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1C 20009508 MGLICIZMSKHPMS-HXUWFJFHSA-N 458.967 4.185 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cccc(Br)c2)ccc1-c1ccc(CO)o1 20151824 GJLMRHUBBJGBON-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 20488734 XSORZVUECYQUIG-UHFFFAOYSA-N 487.424 4.423 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 20491357 DOOLZZCIGORLQQ-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)N[C@@H]3CCc4ccccc43)c2n1 21655152 NJCIPXSUVPQVJV-HSZRJFAPSA-N 495.514 4.365 0 40 JIAB CC[C@@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255588 WGHDXKNCPYDQCU-IRLDBZIGSA-N 496.633 4.273 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc(C(F)(F)F)cc1 23108981 LYMXSKFWEYBXGC-UHFFFAOYSA-N 489.479 4.371 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1cc2ccccc2o1 23982865 JICISKCIPKYHDF-WHLCRQNOSA-N 467.525 4.300 0 40 JIAB CCOC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 24203747 QAPSQFSVAPSVHK-UHFFFAOYSA-N 496.633 4.444 0 40 JIAB CCc1ccc(-c2nc(C(=O)OCC(=O)N[C@@H](c3ccccc3)c3nccn3C)cs2)cc1 24903078 NUJGCTZCJPTDJD-QFIPXVFZSA-N 460.559 4.169 0 40 JIAB CCCCn1c(=O)n(C[C@H](O)COc2ccc(Cl)cc2Cl)c(=O)c2c1ncn2C1CCCC1 24971667 QIGNWEQQGLDHKO-KRWDZBQOSA-N 495.407 4.022 0 40 JIAB COc1ccc(/C=C/C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 26688547 VQCJCQRPZIUZIU-OMHSXHNCSA-N 471.513 4.100 0 40 JIAB CCOc1cc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)ccc1OCC(=O)N1CCCCC1 29711578 PJAIFDXPAJQADP-MHZLTWQESA-N 473.573 4.391 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nnc(-c3ccccc3F)n2C)N2CCCCC2)cc1 29850515 NBBWTBIZRZLOEA-JOCHJYFZSA-N 483.613 4.065 0 40 JIAB Cc1cc(-c2cc(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)c3cnn(C(C)C)c3n2)c(C)o1 30031216 ZVOSFGNZBAMFCD-UHFFFAOYSA-N 473.581 4.288 0 40 JIAB O=C(CSc1nnnn1Cc1ccco1)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 32879670 LFCVCZMCDDDRFX-SFHVURJKSA-N 474.502 4.124 0 40 JIAB CN1c2ccc(C(=O)Nc3ccc(I)cc3)cc2-c2ccccc2S1(=O)=O 33271857 UCNNSSHXTLZNNF-UHFFFAOYSA-N 490.322 4.349 0 40 JIAB Cc1cccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4nc(-c5ccccc5)no4)c(=O)c32)c1 33280890 NBSBHCAVNMOJAY-UHFFFAOYSA-N 490.523 4.397 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33702374 CCZSKVHCPCYWIL-QFIPXVFZSA-N 497.621 4.173 0 40 JIAB O=C(CN[C@@H]1CCCc2ccccc21)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 33761236 BEJUCPJBWRZGGN-OAQYLSRUSA-N 462.015 4.120 0 40 JIAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 33785357 CSXFXBQXQNHIGY-UHFFFAOYSA-N 489.391 4.287 0 40 JIAB CN1CCN(S(=O)(=O)c2ccc(SCc3csc(-c4ccc(Cl)cc4)n3)nc2)CC1 34872126 PPIZMLXDXSJQSV-UHFFFAOYSA-N 481.068 4.087 0 40 JIAB CCc1cccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)c1 35371845 NBBDODHFLOLYOC-UHFFFAOYSA-N 453.502 4.346 0 40 JIAB Cc1ccccc1OCCn1cc(/C=C2\NC(=S)N(C)C2=O)c2cc(Br)ccc21 39556298 XOXSCWLKFZBVLC-WQRHYEAKSA-N 470.392 4.479 0 40 JIAB COc1cc(CN2C(=O)[C@H](Oc3ccc(F)cc3)[C@@H]2c2ccc3c(c2)CCO3)cc(OC)c1OC 40157696 FVPCRXNUQBRKRL-AZGAKELHSA-N 479.504 4.318 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 44838736 CFNSDYNQCROPCB-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CCN(c1ccc2sc(C(=O)NC[C@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073650 OOBISPJREDYJGZ-LJQANCHMSA-N 474.604 4.034 0 40 JIAB COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 58865278 BHBGCIZWSVDBTC-CSJROMOCSA-N 480.589 4.336 0 40 JIAB O=C1OCCN1Cc1cccc(NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c1 62588309 WVNRPJOUXDRRHL-UHFFFAOYSA-N 494.392 4.326 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)c(Cl)c3)c(O)n2)cc1 71765039 VYFCTXPYHHORQH-UHFFFAOYSA-N 484.386 4.361 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2cc1C(C)C 89608986 XKAQDYOJIALFDR-UHFFFAOYSA-N 475.010 4.385 0 40 JIAB COC(=O)C[C@@H](c1cc2ccccc2n(C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115932 SJFVAXFKSMYKKK-FQEVSTJZSA-N 497.503 4.418 0 40 JIAB biogenic CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)c3)C(=O)[C@@H]2C1 101467472 AISATLWKGBHDIZ-WDJPJFJCSA-N 472.541 4.108 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 103467166 PMZXNAUXNJQUOT-DEPCRRQNSA-N 488.629 4.333 0 40 JIAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 208172845 IAGAMKNGZRIHJO-ZWKOTPCHSA-N 486.568 4.495 0 40 JIAB CC[C@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1cc(Cl)ccc1C)S(C)(=O)=O 222635120 SOLMFERTXSTASC-GOSISDBHSA-N 462.955 4.275 0 40 JIAB CCc1ccc(CC)c(CNS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 222901552 LXFKGZVUYHFHJI-UHFFFAOYSA-N 458.624 4.315 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 223186290 QUODVAQKPAKZMR-HNAYVOBHSA-N 453.004 4.333 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1cc(C(C)C)c(OC)cc1C)S(C)(=O)=O 223286283 KSJWUFCKKIMBMJ-SFHVURJKSA-N 462.612 4.169 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 223511644 DQKMAMIHNMVFQD-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223737222 JRONIXJMEUAZJJ-LJQANCHMSA-N 455.558 4.276 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)ccc1C 223921169 WFNJHSXEFSTQGM-SFHVURJKSA-N 461.400 4.388 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)c(C)c1 223962189 GSUPWMMQGZLUSE-SFHVURJKSA-N 461.400 4.388 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccccc1C(F)(F)F 224781645 RKLSMMCYUWFFCU-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(O)cc2)cc1 225223228 UPTHRVUAPJRJQZ-FTJBHMTQSA-N 499.596 4.340 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225397871 VLTOGTWJRBPAKM-OALUTQOASA-N 473.573 4.141 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSc1ccc(Cl)cc1 225442434 UAKKEUKFQRXPSO-ZDUSSCGKSA-N 455.805 4.358 0 40 JIAB Cc1ccc(C)c([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 225614771 KYGKOKJDHSYCDO-CYBMUJFWSA-N 450.973 4.100 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 225712611 CAVZVESTJNCZLT-SANMLTNESA-N 466.603 4.456 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)N[C@@H](C)c1ccc3c(c1)CCC3)O2 260917530 DTINKPOTEJDNLF-AFMDSPMNSA-N 476.598 4.317 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCC2)cc1C 408529620 IQZMPFRFVURKJI-UHFFFAOYSA-N 458.624 4.076 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1 408555008 FKRUMCBBHJBWJY-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3OC)CC2)cc1C 408556845 DUZIXWUQDUCYKH-UHFFFAOYSA-N 466.987 4.095 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C)c2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 408589235 ZIBZIKJHOIQBIM-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)c(Cl)c1)Cc1ccc(Br)cc1 408608210 KWGPJOUFTOVKMU-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C(=O)OC(C)C)C(=O)[C@@H]12 408619692 GYGQKKLSJDLWQB-YCJWUMIHSA-N 479.532 4.392 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)C1CCCCC1 408635519 CVEPCSXYYQEMHS-UHFFFAOYSA-N 452.523 4.244 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)c3ccccc3C2=O)cc1 408656474 SQDBOKNTNCBYOK-HNNXBMFYSA-N 462.889 4.273 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1 408661778 COWMWFHMUJYUBD-UHFFFAOYSA-N 484.549 4.189 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408669733 RWKATAXLDBDUOP-BHIYHBOVSA-N 478.932 4.063 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 408921474 ICQBGKDISMSRBB-UHFFFAOYSA-N 497.392 4.059 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 409053611 GMGUFIYRTSNLEA-JWQCQUIFSA-O 476.000 4.202 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1C 409133539 MVWGYVSIDTWRGQ-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 409354974 AYDMTFRPOCKNAR-UHFFFAOYSA-N 466.485 4.461 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2ccc(Cl)c(Cl)c2)cc1 409408196 JGYDDJHEAWVAPV-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB O=C(Nc1cccc(N2CCCS2(=O)=O)c1)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501816154 UXGYJQBPTDVOHF-QHCPKHFHSA-N 493.564 4.278 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)Cc2ccccc2)Cc2ccccc21 2037884864 CLOYSZUSHQPMJK-UHFFFAOYSA-N 458.624 4.352 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875538 ORLRYYWWYBETPP-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C[C@H]1CCCO1 885238 QKGPMFCULZRGQM-LJQANCHMSA-N 479.602 4.310 0 40 JIAB Cc1cccc(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@H](C)C(=O)NC2CCCCC2)c1 898353 ILADLVZYQZTIJH-QGZVFWFLSA-N 497.665 4.190 0 40 JIAB Cc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)cc(-c2nc3ccccc3o2)c1O 1104803 UOBFFLXOJPGVHI-UHFFFAOYSA-N 461.499 4.407 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc3n(CC(=O)NC4CCCCC4)c4ccccc4n23)c1 1325806 HGHCRCSKXQDCQU-UHFFFAOYSA-N 476.606 4.172 0 40 JIAB Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3ccccc3N3CCCCC3)nc1n2CC(=O)O 1331172 CKCYQATVHFKVLZ-UHFFFAOYSA-N 490.589 4.094 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 1359749 PCUOGTQLVLZUHY-CQSZACIVSA-N 466.332 4.207 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)NCCC(=O)OCC(=O)c1ccc(Br)cc1 2052608 KOMHIKXNOVSYBC-UHFFFAOYSA-N 489.149 4.067 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCC(=O)c1ccc(Br)cc1 2079185 QCWYUXPSKBSCMZ-SFHVURJKSA-N 497.183 4.392 0 40 JIAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 2109559 HTWUHXVSTOYEBR-RBJSKKJNSA-N 465.553 4.452 0 40 JIAB biogenic Cc1c(NC(=O)[C@@H](C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C 2644624 SMXDYHNHMSPPHN-MRXNPFEDSA-N 488.569 4.375 0 40 JIAB Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(Br)c2)s1 2703617 MNLLSDGPMKLHSQ-MRXNPFEDSA-N 454.305 4.465 0 40 JIAB Cn1cc(Br)c(C(=O)N2c3ccnn3[C@@H](C(F)(F)F)C[C@H]2c2ccccc2)n1 2786105 YBBUCMHYVGVQHA-UONOGXRCSA-N 454.250 4.274 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)s2)cc1 3436007 GLWMEEXVOZIIQA-UHFFFAOYSA-N 450.969 4.183 0 40 JIAB CCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 4121945 KTZAPYULJAXTOL-UHFFFAOYSA-N 465.044 4.367 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccs3)nc2s1 8606912 AZHSGZQUJCMWGA-UHFFFAOYSA-N 468.560 4.164 0 40 JIAB O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1ccccc1 8672016 XSQVSRUPKPOIKE-UHFFFAOYSA-N 479.377 4.120 0 40 JIAB Cc1ccc(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1C 9114976 LFABQDABCCAUMF-UHFFFAOYSA-N 492.601 4.187 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200445 PKTYBHQTINJIAM-UHFFFAOYSA-N 481.315 4.471 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2C)cc1 9285210 AJTVTTLTAWHMMY-UHFFFAOYSA-N 464.499 4.163 0 40 JIAB CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9304194 UKFPYLQFUJYQDD-ZIAGYGMSSA-N 466.542 4.018 0 40 JIAB CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1cc(OC)c(OC)c(OC)c1 9312202 FMLZVTCVAHUWMC-UHFFFAOYSA-N 454.523 4.005 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)N1CCC(Cc2ccccc2)CC1 9415593 KNYGKJDZXNTFRI-UHFFFAOYSA-N 477.655 4.454 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[C@H]1Sc2ccccc2NC1=O 9441860 DWOXLAVCURAGIG-JOCHJYFZSA-N 477.542 4.398 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9466245 RDPPUAUFHWXYGH-MHZLTWQESA-N 465.569 4.430 0 40 JIAB NC(=O)CCCCCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc2ccccc2c1=O 9494315 UTCCKZVUHVALDF-UHFFFAOYSA-N 493.416 4.480 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(NC(=O)c2ccco2)cc1 9549459 MXECMJRUUQGEEC-UHFFFAOYSA-N 467.547 4.349 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1OCC 9662822 HZQUFXWHRHSOIR-ZDUSSCGKSA-N 483.348 4.091 0 40 JIAB COc1ccc(C(=O)Nc2cccc(-c3csc(C)n3)c2)cc1S(=O)(=O)N1CCCC1 9671458 JOZOYBSZGCAMEC-UHFFFAOYSA-N 457.577 4.164 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1NS(=O)(=O)c1ccc(F)cc1 9739252 VYEQKAHOZNQUME-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccnc2)cc1 9934083 OMCVKVWFVWLZMU-XMMPIXPASA-N 488.544 4.245 0 40 JIAB CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@H]1c1cccc(Cl)c1 10272033 KLEMVBHYQIBLNO-OAQYLSRUSA-N 464.949 4.311 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CSc3nccn3-c3cc(C)ccc3C)CC2)c(F)c1 10880366 YZEUPAHTWOBBQF-UHFFFAOYSA-N 466.582 4.272 0 40 JIAB Cc1ccc(-c2nc(COC(=O)C3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cs2)cc1 12179409 FNSKNVBONFZMIW-UHFFFAOYSA-N 481.599 4.023 0 40 JIAB CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCc1ccccc1)C(F)(F)F 12412383 XCBFHZYUQGDLIZ-QHCPKHFHSA-N 466.500 4.049 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1 12689773 YKGPPZINQKIAQX-FMIVXFBMSA-N 470.964 4.345 0 40 JIAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)N2CCCC2)c1 12786399 YWYMOJGLLZYQSZ-VWLOTQADSA-N 497.592 4.202 0 40 JIAB COc1cccc([C@@H](CNC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)N2CCCC2)c1 12788697 DYUAOJSNLOGNFX-XMMPIXPASA-N 470.013 4.154 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3CCC[C@@H](C)C3)cs2)cc(OC)c1Br 12795839 XVUDQXCFFILGKB-GFCCVEGCSA-N 454.390 4.407 0 40 JIAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2)N1CCN(c2ccc(F)cc2)CC1 12850980 WEASLSNBKLBWLM-VQIMIIECSA-N 463.435 4.238 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12979851 FQGXYLFITJEYDJ-UHFFFAOYSA-N 465.358 4.400 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)c(C)n1C(C)C 12994492 HQYOABJGGGIOIB-UHFFFAOYSA-N 458.411 4.139 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(CCc1cccc(C)c1)C(=O)Cn1nnc2ccccc21 13023679 SDIWJVVRGBYRTB-HHHXNRCGSA-N 498.631 4.252 0 40 JIAB CCSc1nnc(NC(=O)c2cc3c(cc2Cl)N2CCCCCC2=NS3(=O)=O)s1 13041175 SQCRTWTYQOCWHT-UHFFFAOYSA-N 472.017 4.037 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 13073552 CKCJHIWGCGHUQT-UHFFFAOYSA-N 452.363 4.405 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499543 BZGZZSGZCJRLNS-AREMUKBSSA-N 488.636 4.364 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13508209 AOJPHQNXGMVYSA-AREMUKBSSA-N 488.588 4.190 0 40 JIAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O 13548407 RRPUBSZBHKDNND-UHFFFAOYSA-N 489.480 4.326 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 13674339 TXLUEWDHJKYAKA-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 13858151 SGAAJVOMERHURJ-AWEZNQCLSA-N 462.921 4.262 0 40 JIAB O=C(NC(=S)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCCO2 14274083 BVJWAFBUKIYLEW-UHFFFAOYSA-N 481.537 4.472 0 40 JIAB COc1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc(C)cc2)cc1 14358887 BIVSQLWVFLWGHN-UHFFFAOYSA-N 468.619 4.284 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCn3cccc3[C@@H]2C)sc(C(=O)Nc2ccccc2)c1C 15417346 PLGLGBZXJPZXIT-KRWDZBQOSA-N 480.590 4.302 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1S(=O)(=O)N1CCCCCC1 15912548 UKYAXNKBQMTQSI-UHFFFAOYSA-N 499.662 4.086 0 40 JIAB CCOc1ccc(-n2c(SCc3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1 17660895 UQMUWIHOZCEYMH-UHFFFAOYSA-N 456.531 4.052 0 40 JIAB COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c1 17886288 ZWXHENJJFBRMMR-ZLNRFVROSA-N 464.905 4.408 0 40 JIAB O=C1C[C@H](N2CCC(Nc3ccc(OC(F)(F)F)cc3)CC2)C(=O)N1c1ccc(Cl)cc1 18217997 ZZVCWIMICOFQNJ-IBGZPJMESA-N 467.875 4.447 0 40 JIAB Cc1cccc(CN2C(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCCO4)n3c2nc2ccccc23)c1 19819452 DEHGBRWBKHGCIC-QFIPXVFZSA-N 468.513 4.233 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(SC)cc1 20007477 MHAQKBBQPBPWQU-XXBNENTESA-N 498.670 4.493 0 40 JIAB O=C(NCCSCc1ccco1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20458316 AMWDCLKQKYFWBV-UHFFFAOYSA-N 450.969 4.397 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cn1 21760354 IDOLUUAJAMVGFV-UHFFFAOYSA-N 490.935 4.003 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCCC2=CCCCC2)cc1 22232471 PAUJJPOLACCQLQ-UHFFFAOYSA-N 460.571 4.177 0 40 JIAB O=c1[nH]c(CN[C@@H](CN2CCOCC2)c2ccccc2)nc2scc(-c3ccccc3Cl)c12 22810677 GTMQQKKFHFBMJB-NRFANRHFSA-N 481.021 4.468 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 24572907 WJJUYYRSRSVDIV-UHFFFAOYSA-N 486.960 4.043 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccccc2OCc2c(C)noc2C)ccc1C 28275322 SCOPYVVEUVAOHD-UHFFFAOYSA-N 471.579 4.462 0 40 JIAB O=C(Nc1cc(Br)ccc1Br)[C@H]1CC(=O)N(CCc2ccccc2)C1 31950643 LBXXAMQUPHQJNG-AWEZNQCLSA-N 466.173 4.241 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccc(OCc2cc(=O)n3cc(C)ccc3n2)cc1 33068181 FRJTXUYZPCFVQW-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB CC(C)(C)c1cc(NC(=O)c2nnsc2NC(=O)N2CCCC[C@H]2c2cccnc2)no1 33436076 DIHFSUQZBLHIPR-AWEZNQCLSA-N 455.544 4.230 0 40 JIAB CCN(CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)Cc1nc2ccccc2c(=O)[nH]1 36450985 TVSVSIAGMTUMKE-JOCHJYFZSA-N 489.963 4.369 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 38344885 IBSFZBNFJCLKQK-KRWDZBQOSA-N 480.011 4.362 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1)Nc1ccccc1C(=O)c1ccccc1 40059661 MXDQYMWWABSOOK-LJQANCHMSA-N 476.554 4.013 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSCc1ccccc1)S(=O)(=O)c1ccccc1 44791721 POGMFAJCZAMFEA-UHFFFAOYSA-N 454.617 4.240 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3Cl)c2=O)cc1C 57427077 PXSXVZOMTDGCFW-UHFFFAOYSA-N 467.978 4.490 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1F 57486421 UQLQBMLFCLYLIY-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCc4ccccc43)Oc3ccc(Cl)cc32)cc1 64986217 AOGZMTQSZLANCU-QHCPKHFHSA-N 468.962 4.194 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)Nc1ccccc1F 67289083 DCWLJNKSQOURDF-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB O=C(Cn1nnc(-c2ccsc2)n1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96908352 GPOWDXAUQHSXPC-LZCUEKDWSA-N 460.519 4.411 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101136208 XHLDEPUWGZRKSE-ZLNRFVROSA-N 464.905 4.101 0 40 JIAB Cc1cccc(CN/C(Nc2ccccc2)=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c1 101382479 JYXZTTCCSYIMSY-DQRAZIAOSA-N 460.921 4.345 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](Sc4[nH]c(=O)sc4[C@@H]3/C=C/c3ccccc3)C2=O)cc1 108553341 ZMQQRZMQHIJBJC-CKOWCDASSA-N 492.578 4.074 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218665349 KVMGRNUONWAVAG-LVCYWYKZSA-N 471.406 4.155 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 222484532 PAEYKFQDVFMMNN-WMZHIEFXSA-N 470.610 4.367 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)c1 222693275 UHCIPUSNUXLVKJ-LJQANCHMSA-N 450.560 4.461 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2)cc1 224066867 ZUSKISNELLURIT-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 225383604 ZKTJRISMPXXIHB-OALUTQOASA-N 458.624 4.269 0 40 JIAB O=C(c1snnc1-c1ccc(Br)cc1)N1CCN(C/C=C/c2ccccc2)CC1 225786430 VCYVWDSMYRDVJW-QPJJXVBHSA-N 469.408 4.439 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)N3CCC(N(C)C)CC3)CCOCC2)cc1 257233472 GPKMLYFWGSFGQU-UHFFFAOYSA-N 454.586 4.393 0 40 JIAB CCCCCC(=O)N1CCO[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257300587 RUXHSNJYVGOVNF-DEOSSOPVSA-N 451.007 4.299 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCSC3CCCC3)Oc3ccc(C)cc32)cc1 260843384 RBHJOXIQTREZLP-HSZRJFAPSA-N 474.648 4.052 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c1 408589427 HNSFNRZIVPOOPU-UHFFFAOYSA-N 473.938 4.117 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 408641579 CSNMGYLJIXHZOI-IAGOWNOFSA-N 459.329 4.409 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)c1 408645927 VDSSVRSWYVCYCU-HJNYFJLDSA-N 472.541 4.026 0 40 JIAB Cc1c(NC(=O)COC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)ccc(Br)c1Cl 408654040 JEEMRBILQAWLLZ-ZDUSSCGKSA-N 471.779 4.074 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O 408663841 OYOMONFIDUYICU-GOSISDBHSA-N 462.424 4.042 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)cc1Cl 408669352 WDRJIDSQBLHFJU-VHKYSDTDSA-N 468.937 4.370 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408703522 RVYKLIQPBRPKGE-UHFFFAOYSA-N 498.988 4.153 0 40 JIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(=O)NCc1ccco1 408704001 IDBXGHUFQYNOOZ-UHFFFAOYSA-N 489.553 4.290 0 40 JIAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2noc3c2CCCCC3)Cc2ccccc21 643555257 XGBRNEHSRJNXAI-UHFFFAOYSA-N 466.626 4.301 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3sc(C)nc3C)CCO2)C1=O 643556821 PXWDURMGFZEVNP-HHHXNRCGSA-N 499.677 4.405 0 40 JIAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1C 923171 KLGUTBHEUJSNGP-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Br 951572 POWNMVMAWLRUOU-XBXARRHUSA-N 467.366 4.123 0 40 JIAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1Cl 1289820 VNTHVIWDAQSDAM-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB O=C(CN1CCC(n2cnc3cc(C(F)(F)F)ccc32)CC1)Nc1ccc2c(c1)OCCO2 1330029 PBAJJELQEXICPW-UHFFFAOYSA-N 460.456 4.102 0 40 JIAB Cc1c(CCC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12 2117737 AYDIMHHOFJKSEM-UHFFFAOYSA-N 452.551 4.110 0 40 JIAB biogenic CCCCc1ccc2nc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)sc2c1 2657503 UMELVABMXRAHLS-UHFFFAOYSA-N 477.583 4.051 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cc2)cc1 5493836 QLVXWZFGOIEKMY-HSZRJFAPSA-N 499.564 4.028 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NC3CCCCC3)cc2c1 6193359 IGCAYJMVSGLIRI-UHFFFAOYSA-N 458.672 4.278 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O 8882940 GVYQQSYTWJUMRC-CLOONOSVSA-N 492.626 4.431 0 40 JIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9138898 OQTPWDLDJHZPRL-UHFFFAOYSA-N 465.999 4.067 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)ccc21 9203524 GSRWDIUEJHOQNM-UHFFFAOYSA-N 477.586 4.025 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cc2)cc1 9220382 LAXAHCFMJZMDCP-UHFFFAOYSA-N 464.595 4.179 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC[C@H]2CCCC[C@H]21 9366109 HOMPDDLQIUMPPV-YLJYHZDGSA-N 477.652 4.276 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)c1c[nH]c(C(=O)N2CCCC2)c1 9378771 NFFIZLNOCDBWHP-UHFFFAOYSA-N 485.013 4.060 0 40 JIAB Cc1nc(COc2ccccc2C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cs1 9449828 WYZLZZOIDMSUPJ-UHFFFAOYSA-N 479.558 4.250 0 40 JIAB C[C@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9469443 FYKFBMKPOIXCRD-QGZVFWFLSA-N 494.596 4.031 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CCCC2 9599727 LAUJICYSMQDJBE-UHFFFAOYSA-N 483.615 4.064 0 40 JIAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OCC)cc1 9611027 NVBQHSUGSKYOEN-UHFFFAOYSA-N 497.621 4.146 0 40 JIAB Cc1cc(NC(=O)c2cccc(Br)c2)n(-c2ncnc3c2cnn3-c2ccc(F)cc2)n1 9661206 SQWPMBVSSOMREP-UHFFFAOYSA-N 492.312 4.464 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1Cl 9667896 SSPVMLVSAWDSRZ-INIZCTEOSA-N 474.966 4.406 0 40 JIAB CC(=O)Nc1ccc(SCC(=O)OCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1 9699682 MAKNOPNGVWQANJ-UHFFFAOYSA-N 459.524 4.182 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12 9712950 CRVLQIZCSPWEHK-UHFFFAOYSA-N 451.983 4.465 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2cccc(C)c21 9753118 QAPBKYVLXGLTAH-AREMUKBSSA-N 475.545 4.361 0 40 JIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(C(F)(F)F)c1 9781128 XAHRHBCXTOQEDG-CQSZACIVSA-N 452.454 4.268 0 40 JIAB O=C(Nc1ccc2c(c1)OCCCO2)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 9913545 ASPVWMGQRWFLOT-UHFFFAOYSA-N 497.356 4.479 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(Cl)cc2)cc1 10130612 XKAOXCPGKYFGCZ-YADHBBJMSA-N 495.915 4.431 0 40 JIAB CCc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300537 JCIGLTQZXXGEDE-UHFFFAOYSA-N 496.629 4.129 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 10691641 VAWSJJGPJCFCST-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc(C)c(C(=O)OC)s2)c1=O 12016365 GSTHEINVKNOKCW-UHFFFAOYSA-N 474.542 4.401 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)c1cc2c(s1)CCC2 12532539 FMOBNHKVTRISLW-UHFFFAOYSA-N 458.561 4.307 0 40 JIAB C[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc2c(c1)CCCC2 12576860 VEDXPRVTTQKZQY-OAHLLOKOSA-N 472.515 4.116 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 12740200 YKRHXCULJKKFGI-UHFFFAOYSA-N 461.953 4.269 0 40 JIAB Cc1cccc(-c2nnc(Sc3nc(C)nc4sc5c(c34)CCCC5)n2CC(N)=O)c1 12768495 VDTSJWOLNWEFMD-UHFFFAOYSA-N 450.593 4.082 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(CN3C[C@H](C)C[C@@H](C)C3)cs2)C(C)C)c1 12871761 UNLOMFTYUAHFBD-YVHKJVDXSA-N 488.654 4.031 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1 13037728 JKXXCUQZDVJWCJ-GOSISDBHSA-N 486.663 4.145 0 40 JIAB COc1cccc([C@H](CNS(=O)(=O)c2cccc(C(C)=O)c2)c2c[nH]c3ccccc23)c1OC 13069403 LDIWOOTZKZLYKU-QHCPKHFHSA-N 478.570 4.498 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CC1)Nc1ccccc1C(F)(F)F 13114271 LEFGXXWJPCYQTD-UHFFFAOYSA-N 495.501 4.333 0 40 JIAB CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495486 AEJKHMIUHPPITC-AHWVRZQESA-N 486.620 4.198 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13498987 AKVGDLUOCWHVKY-SANMLTNESA-N 488.636 4.220 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500567 CXUYVVNFCMRENC-DEOSSOPVSA-N 466.630 4.218 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506725 ZANRUKBHARHAMB-XMMPIXPASA-N 479.602 4.467 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1F)c1ccc(Oc2ccccc2)cc1 13673728 IQHNAKSGTBMJBQ-UHFFFAOYSA-N 488.606 4.434 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 13844590 PZPMIVHSXHEVPN-NRFANRHFSA-N 458.967 4.185 0 40 JIAB CC(C)(C)c1cc(NC(=O)COc2ccccc2Cc2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 14171855 DJNBOURJGFSOEP-OAQYLSRUSA-N 481.618 4.149 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14237637 AGRXYFVWOOCOOS-UHFFFAOYSA-N 491.544 4.490 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(CN4CCCC4)cc3)c2)cc1 15140167 QAVSEPLGBZEFEV-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@@H](c2ccccc2)N(C)C)cc1OC 15918968 GICJBZCSUSKIHY-QFIPXVFZSA-N 493.629 4.467 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccc(OC)cc3)c3nc4ccccc4n32)cc1 19817720 DBMUYDYTEFGMTE-DEOSSOPVSA-N 498.539 4.338 0 40 JIAB COc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 20012786 OCGUGUZJVZWQAI-UHFFFAOYSA-N 496.629 4.136 0 40 JIAB CCCc1sc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Br 20595774 HPLJNWBCNVXCLS-UHFFFAOYSA-N 451.386 4.150 0 40 JIAB COC(=O)[C@@H]1C(=O)[C@@]2(Cc3c(ccc4ccccc34)N(Cc3ccc4c(c3)OCO4)C2)C(=O)CC1(C)C 22145981 KEPXWGAFYVCEIN-FREGXXQWSA-N 499.563 4.475 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 22535718 NYEIMHDWSHZYIK-LBPRGKRZSA-N 453.589 4.260 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cccc(C(F)(F)F)c4)CC3)n2)cc1 22603881 UXTAARFJWXIRFG-BJMVGYQFSA-N 472.467 4.122 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)c1 23109070 OZAISCZPOLNIPP-UHFFFAOYSA-N 463.563 4.359 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1C 24068165 BYHVTRHSFHAUGJ-MRXNPFEDSA-N 487.553 4.431 0 40 JIAB O=C(Nc1ccc2cn[nH]c2c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 24929640 GGYICFKDHFNYQD-RUZDIDTESA-N 470.554 4.244 0 40 JIAB COCCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 27020241 FHLLNCQHBPYUIR-VHXPQNKSSA-N 457.621 4.270 0 40 JIAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4sc5c(c4C(=O)NC[C@H]4CCCO4)CCC5)no3)ccc2O1 27995219 UXZZBHLJJQYOJG-RHSMWYFYSA-N 493.585 4.376 0 40 JIAB Cc1c(C(=O)N2CCN(C)C[C@H]2c2ccccc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 30030069 MPTIHSLZYZJMFD-FQEVSTJZSA-N 458.587 4.013 0 40 JIAB Cc1ccc(CN(C)C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 30866879 MVVMZWIQNZGHKE-QHCPKHFHSA-N 470.978 4.263 0 40 JIAB Cc1ccc(CN(C)C(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 30866885 MVVMZWIQNZGHKE-HSZRJFAPSA-N 470.978 4.263 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 32127777 YZHXQZYZPITQKW-UHFFFAOYSA-N 456.593 4.047 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 32820056 REVBVZHUYSNHBR-QGZVFWFLSA-N 489.594 4.082 0 40 JIAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCC[C@@H](c4nnc5ccccn45)C3)c12 32904400 AINSTSIVSFQQCG-MRXNPFEDSA-N 456.481 4.400 0 40 JIAB O=C(c1cc(-c2ccncc2)nc2ccccc12)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 32983195 NIYOUXDDHBWAJD-FQEVSTJZSA-N 491.551 4.355 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccc(OC)cc3)c(N3CCN(c4cccc(C)c4C)CC3)nc2c1 33300569 YCLCQFVIOJVPBH-UHFFFAOYSA-N 498.583 4.124 0 40 JIAB O=S(=O)(c1ccc2c(c1)C(Nc1ccccc1)=Nc1ccccc1S2)N1CCOCC1 35325802 YXSPLQMTGWAXKU-UHFFFAOYSA-N 451.573 4.363 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 39750774 JWYYYVQUGVEHFQ-UHFFFAOYSA-N 473.614 4.241 0 40 JIAB COc1cc(OC)c(NC(=O)CSc2cc(N3C[C@@H](C)C[C@@H](C)C3)ncn2)cc1Cl 49006750 WXOORRLKGJSVCV-OKILXGFUSA-N 450.992 4.360 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1CCCN(C(=O)CCOc2ccccc2)C1)c1nc2ccccc2[nH]1 59893931 QSOKHTCXHQXLMB-RDPSFJRHSA-N 462.594 4.474 0 40 JIAB O=C(COc1ccccc1)N1CCC(C(=O)N2CCCc3cc(Br)cc(F)c32)CC1 62626206 BJHILGUTXGBCPC-UHFFFAOYSA-N 475.358 4.185 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(F)cc3Cl)nc(O)c2C1 67291422 ZHABIDGYYQEXRF-UHFFFAOYSA-N 488.972 4.272 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1)c1nc2ccccc2[nH]1 96224135 SXSNGSDVRZLMBS-XCLFUZPHSA-N 495.381 4.068 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)n2CC 100821094 XCMMXDMUWKJVNK-VHXPQNKSSA-N 473.620 4.037 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 222479186 KGMXGOWUHYJMLO-RUZDIDTESA-N 496.991 4.122 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(Cl)c1 222885150 SJZLXCHAOPTTKR-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(CC)cc1Br 222971217 QQLWJODWPRVAJA-HNNXBMFYSA-N 465.363 4.083 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21)Cc1ccccc1Cl 223264435 ZZFXIWKOVVSHMA-OAQYLSRUSA-N 477.026 4.445 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223730382 ZGAHGBPHGRVNRF-FQEVSTJZSA-N 493.069 4.375 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 223827569 IBELMKNIRATFMC-JOCHJYFZSA-N 486.634 4.221 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224206818 YCICWZGSNHKPPC-GOSISDBHSA-N 485.433 4.039 0 40 JIAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224529062 AQZRAPXJQRJZOB-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1NS(C)(=O)=O 225485294 KJABPHWAHFDROE-YADHBBJMSA-N 485.635 4.021 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1cccnc1 225499275 UFMXTUAPMYSRMI-CLJLJLNGSA-N 482.613 4.495 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225552147 VRIOERCBDLSQLA-FQEVSTJZSA-N 479.042 4.277 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc3sncc3c2)cc1 226009947 UGKCOHULYAUQPZ-UHFFFAOYSA-N 481.599 4.177 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 226051313 LXCULJSPEVOIJU-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1C 229912173 KUMZXQGWMGJMKJ-IQGLISFBSA-N 456.594 4.195 0 40 JIAB C[C@H](O)c1onc(-c2cccs2)c1C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 253395300 BTKNXPFEHBUXAO-ZDUSSCGKSA-N 451.470 4.438 0 40 JIAB biogenic,in-vitro COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccc(OCC(=O)O)cc4)CC[C@@H]3O[C@H]21 257205666 BABQFRMHMSIANF-RSPLEMODSA-N 467.562 4.298 0 40 JIAB CC1(C)CCC2(CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)CN1S(C)(=O)=O 257224234 FAXFZAJMLHZAKG-UHFFFAOYSA-N 485.650 4.334 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC[C@@H]1Oc1ccc(F)cc1)N1CCOCC1 257250089 JKZLDZBAUONDDC-AVRDEDQJSA-N 494.485 4.003 0 40 JIAB COc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 260793192 LGDOGSSRIXGLJC-SFHVURJKSA-N 472.994 4.464 0 40 JIAB CCOCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408600890 DCRFRNLDXFMDIX-UHFFFAOYSA-N 494.919 4.081 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408655385 HBCWOEACVHROLV-LTSYSURUSA-N 492.959 4.142 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccco3)OC2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 408839292 QFLQYGPEFWJRTJ-GZTJUZNOSA-N 493.468 4.268 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(OC)c(OC)c2)cc1 408923414 XLRFUXBPHPWOTM-UHFFFAOYSA-N 470.547 4.003 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3OC(C)C)C2=O)cc1 409220648 CRIOSQVUWJJRDR-XDHOZWIPSA-N 456.520 4.166 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)cc2)C1=O 409243805 UOCOKFZUXBBLGH-BUVRLJJBSA-N 473.504 4.499 0 40 JIAB CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(OC)ccc1OC 409378875 SWHCXQAJRBEZDR-UHFFFAOYSA-N 468.575 4.096 0 40 JIAB CC(C)c1csc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]23)n1 524732089 WSCFVKNYGDNZKS-XMMPIXPASA-N 474.586 4.130 0 40 JIAB biogenic CC(C)(C)n1c[n+](Cc2cc(=O)cc(C[n+]3cn(C(C)(C)C)c4ccccc43)[nH]2)c2ccccc21 627281281 UJWAOPGGBULHNN-UHFFFAOYSA-O 469.633 4.466 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCCn3ccnc3)ccc21 643570824 MDBIPBVFIVNJLA-UHFFFAOYSA-N 488.636 4.027 0 40 JIAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)NCc3noc(C)n3)ccc21 643572384 BUEZHVJYAIOTRB-UHFFFAOYSA-N 455.603 4.083 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3ccc(F)cc3)Cc3ccccc31)N2C(=O)COC 643580582 WZMVVIMVYYOXOH-RPBOFIJWSA-N 481.612 4.371 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 884144 QBEOIEMNYIMRDN-HSZRJFAPSA-N 465.619 4.209 0 40 JIAB CCOc1ccc(Nc2nc(Cc3nnc(SCC(=O)NC4CCCC4)n3C)cs2)cc1 919700 AEVDRZDDTJFCPO-UHFFFAOYSA-N 472.640 4.156 0 40 JIAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373271 ANODRZCESZBJKL-UHFFFAOYSA-N 470.602 4.330 0 40 JIAB Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)c1cccs1)c1nnnn12 1376977 HOXKPERWBCRSOI-UHFFFAOYSA-N 457.515 4.219 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)cc1OC 2107398 HGVHQYPXXPPFJS-FIPFOOKPSA-N 481.552 4.070 0 40 JIAB biogenic CCN1CCN(C(=O)c2ccc3c4c(cccc24)C(=O)N(c2cccc(C(F)(F)F)c2)C3=O)CC1 3218335 FJSBOKGZRDNRCM-UHFFFAOYSA-N 481.474 4.437 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1OC 3291602 SXQUPLJENQWWOC-UHFFFAOYSA-N 495.988 4.465 0 40 JIAB Cn1cccc1C(=O)NC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3322770 YOVKGJJDHKANHH-UHFFFAOYSA-N 453.907 4.069 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc3ccccc3c2=O)cc1 3364054 IUOIBVSPFYMYLY-UHFFFAOYSA-N 475.526 4.213 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1 3372862 MCIAZZIRCUNDFV-UHFFFAOYSA-N 453.495 4.016 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)c1C 3449788 RWUGUHGRWSGAKJ-SFHVURJKSA-N 488.540 4.461 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cc(C)oc2C)nc1C 3464021 GHSCFXVGKPMXLH-UHFFFAOYSA-N 456.520 4.228 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nnc(Nc2ccc(C)cc2)s1 3471614 UVUZZDVIFAOSBE-UHFFFAOYSA-N 455.609 4.342 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 8430551 XUJAHDMHYDEYIL-OAQYLSRUSA-N 471.557 4.397 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(OC)cc3OC)cs2)cc1 8851576 MPUDKHIPYPZFED-UHFFFAOYSA-N 473.576 4.081 0 40 JIAB CC(C)C(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(C)c1ccc(Br)cc12 8877361 LTRFGEZIQLMQOQ-QHCPKHFHSA-N 452.352 4.191 0 40 JIAB biogenic Cc1sc2nc(CCCCCN3C(=O)c4cccc5cccc(c45)C3=O)n(CCO)c(=O)c2c1C 8915291 ABRGPXRKINXPSY-UHFFFAOYSA-N 489.597 4.229 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)cc2)cc1 8985303 SDXWEXOCVWFWHK-RXVVDRJESA-N 457.530 4.496 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OCC)cc2)cc1 9197707 WDYNIIABHBNGLS-NHCUHLMSSA-N 453.568 4.036 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccccc2)cc1OC 9252528 GWZFQXNEFIFSLO-RPBOFIJWSA-N 482.540 4.081 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O)c1ccc(-c2ccccc2)cc1 9257975 BWPSCHVSMNWNDX-QUGAMOGWSA-N 459.571 4.376 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccc(F)cc2)cc1 9380898 KLRNRNMAKXSDHW-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3OC)scc12 9381399 KNSZEKJBPAEWBU-UHFFFAOYSA-N 493.541 4.202 0 40 JIAB C[C@H](Oc1ccccc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9467887 IZZFFLSNEPHAAU-KRWDZBQOSA-N 468.531 4.055 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1)c1cc2ccccc2o1 9469664 NQKXEQJUZNNFNB-OAHLLOKOSA-N 469.950 4.451 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1c(F)cc(F)c(Cl)c1F 9490988 HPWUWNJTIIFRIY-UHFFFAOYSA-N 482.933 4.041 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)N1CCN(c2ccccc2)CC1 9606619 ZQEHVYNWQOKKCS-CVDCTZTESA-N 495.624 4.093 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)cc1C 9857192 RCBBAXBXSPHZNI-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5cccc(OC)c5)CC4)nc3C2)cc1 9935290 FXKGQYPQHFNEFT-HXUWFJFHSA-N 458.562 4.042 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1Cl 9974642 ZRBRPIKGKJLOEW-CQSZACIVSA-N 491.824 4.373 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2ccc(Br)cc2c(=O)n1CC 9984347 SUZRUAFZAPYTJX-UHFFFAOYSA-N 462.369 4.308 0 40 JIAB Cc1ccc(Cn2ncc3c(C(=O)N4CCC(C(=O)N5CCCCCC5)CC4)cc(C)nc32)cc1 10218220 APHANHIXFKYYOS-UHFFFAOYSA-N 473.621 4.351 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 10289589 JBCLGQVPUHPBJH-JOCHJYFZSA-N 476.570 4.333 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc5c(c4)OCO5)cc3C[C@H]2C)cc1 10326947 PKXFKDKTWGAHLN-MRXNPFEDSA-N 450.516 4.116 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)[C@H]1CCS(=O)(=O)C1 11495514 RFAUYYMRCMOPKP-PBHICJAKSA-N 493.651 4.404 0 40 JIAB CCCCn1c(SCC(=O)N2Cc3ccccc3C[C@@H]2C(=O)OC)nc2sc(C)c(C)c2c1=O 11514340 VUZJPIDAONPPEA-LJQANCHMSA-N 499.658 4.094 0 40 JIAB COc1ccc([C@H](CNC(=O)c2nn(-c3ccccc3)nc2C)Cc2ccccc2)cc1OC 12372683 RJRBUIHNKXFDCS-QFIPXVFZSA-N 456.546 4.349 0 40 JIAB C[C@@H](c1ccccc1)N1C(=O)N[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C1=O 12401892 MVIPKBONDNRANB-XTZNXHDOSA-N 460.239 4.295 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1 12521131 IEKFEWMZTYVFGC-HSZRJFAPSA-N 483.590 4.046 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCCC1)c1cc(Cl)ccc1F 12643187 KWPSYNPVBSYXHN-UHFFFAOYSA-N 496.004 4.133 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)N2CCCC2)c1 12773145 QGIXOLRKUIKOQO-DHIUTWEWSA-N 458.002 4.056 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O 12779894 JAWWXPGEFBNCOV-OAHLLOKOSA-N 457.983 4.156 0 40 JIAB COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C)c(C)c5)CC4)c23)cc1 12852319 GBZJGAGSLRJQEC-UHFFFAOYSA-N 494.642 4.495 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2OCCOC)c1 13040519 WDFLODPRLBIWBD-UHFFFAOYSA-N 474.501 4.013 0 40 JIAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 13112217 XUKYQURXUXJROR-INIZCTEOSA-N 492.557 4.486 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c(C)n1CCc1ccccc1 13128263 XVOONOVRUCUSES-MUUNZHRXSA-N 455.558 4.314 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](CC)c3nnnn3C(C)(C)C)cc2c1 13494491 WJRAYMWQTHZDQJ-HSZRJFAPSA-N 475.597 4.217 0 40 JIAB COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc3C2)cc1OC 13496239 SAWWFZOMTQCECS-RUZDIDTESA-N 459.525 4.025 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)c(C)n1S(=O)(=O)c1ccccc1 13585939 KXIAEHOMYHJVNR-UHFFFAOYSA-N 459.376 4.450 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(N5CCOCC5)cc4)C3=O)c[nH]c12 13880498 QIIWKFSICMBRAG-HMAPJEAMSA-N 490.585 4.242 0 40 JIAB COc1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)c1 14270425 KLFZIYAQDCACLQ-UHFFFAOYSA-N 461.337 4.452 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)NCc1ccc2c(c1)OCO2 16051020 LOYMBGMXGMUJDQ-UHFFFAOYSA-N 474.538 4.228 0 40 JIAB O=C1N=C(O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 17027487 KECCLAZXDVQWSB-YIXXDRMTSA-N 452.514 4.048 0 40 JIAB COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1 17206774 DXYRNUSWXKIBJY-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@@H]1c1ccc(F)cc1 17243907 MJPSMGLVDHJLFZ-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19221967 FHLQSXFNPZDUBI-SANMLTNESA-N 489.668 4.368 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 19855603 ZCPHYCJGLKLORD-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 19931523 DZWYXBAXVLXDBW-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3ccccc3)nc2c2ccccc21)c1ccc(Br)cc1 20354987 VRDPLGFAGZDZLZ-UHFFFAOYSA-N 459.303 4.357 0 40 JIAB Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 21113810 ZQYXKKJCOVBFFI-UHFFFAOYSA-N 473.924 4.125 0 40 JIAB O=C(Nc1ccccc1)Nc1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1 22412325 GISURTVEPGJYAA-UHFFFAOYSA-N 450.520 4.258 0 40 JIAB O=C(NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1 22851407 QLLYJRLOZIHLRH-HSZRJFAPSA-N 462.525 4.239 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1F)c1ccccc1F 23511062 DAIAPGAZIJYXES-RMKNXTFCSA-N 497.567 4.237 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)Cc3ccc(OC)cc3OC)c2)cc1 24772213 KKCGASDRLWHCQE-UHFFFAOYSA-N 484.574 4.094 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC 25614852 DFIZJWFCNFQSSS-RRNJLGJUSA-N 454.611 4.480 0 40 JIAB CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 30851276 VXOUSAGAQNIHRI-UHFFFAOYSA-N 485.433 4.250 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)c(C)c1 32623800 FIVTWNZHFRSIDW-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3cccc(F)c3)N(c3ccc(Br)cc3F)[C@H]2C1 32639846 OWCIGOPXNHYAKT-RDJZCZTQSA-N 473.364 4.002 0 40 JIAB CCCCN(Cc1ccccc1)C(=O)c1cc2c(=O)n3cccc(C)c3nc2n1CCCOC 33549626 VNCYAXZGOWKPRR-UHFFFAOYSA-N 460.578 4.437 0 40 JIAB Cc1cc2nc(COc3ccc(NC(=O)c4ccccc4Br)cc3)cc(=O)n2o1 35378598 OYQMYVZFWLJITH-UHFFFAOYSA-N 454.280 4.190 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1OCC 38755003 ZGVWWXDDIHZCRX-SFHVURJKSA-N 492.613 4.042 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(Cl)cc2Cl)cc1C 39986166 CXKAMMMGMZIXAH-UHFFFAOYSA-N 459.395 4.028 0 40 JIAB COc1ccc(CN(C(=O)COC(=O)c2cnn(-c3cccc(Cl)c3)c2C)C2CC2)cc1 40071834 NOZDYOSAZDNDMQ-UHFFFAOYSA-N 453.926 4.191 0 40 JIAB COc1cc(OC)cc(-c2noc(CSc3nc4ccsc4c(=O)n3CC(C)C)n2)c1 45939328 ITGBKSUVYBESMC-UHFFFAOYSA-N 458.565 4.474 0 40 JIAB COC(=O)c1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1CC(C)C 51357476 MXSASSSDDXNIQJ-UHFFFAOYSA-N 459.955 4.223 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(Cl)c2)CC1 57061356 AZYYYUGYSGSFDU-AWEZNQCLSA-N 475.376 4.411 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)no1 57292110 MLFYYVNNRJMNBS-UHFFFAOYSA-N 478.618 4.289 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(OC(C)C)cc4)c3)nn12 57316385 PMLNNFSKDYSMJD-UHFFFAOYSA-N 466.592 4.329 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1 62588298 XRTLCOUQIRFZAV-UHFFFAOYSA-N 496.615 4.358 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)c1 67218202 BXHGNOQFZPUILS-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)cn(C)c3c2=O)cc1Cl 67235737 QOSGOWBHNXZEJU-UHFFFAOYSA-N 457.317 4.356 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2cccnc2N2CCCCC2)nn1-c1ccccc1C(F)(F)F 70005795 SMAGXQGESUVMLE-UHFFFAOYSA-N 457.456 4.197 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1C 89643271 GADOIPPFUSGNJO-UHFFFAOYSA-N 479.602 4.041 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)cc1 95948759 XFNAKLLUUMFDBC-UHFFFAOYSA-N 490.511 4.324 0 40 JIAB COC(=O)C[C@H]1c2c(cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)Oc2nc3sccn3c21 96222654 BTZMUWYGLNDBTR-ZDUSSCGKSA-N 476.466 4.381 0 40 JIAB biogenic COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335898 OKNQOOPPCSGZIZ-OAHLLOKOSA-N 476.453 4.340 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(Br)ccc21 100873381 GUPXVJKEUKSZNJ-XDOYNYLZSA-N 465.369 4.260 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1cccc(C)c1 106765184 XVDJXAZHPCVLFX-HMAPJEAMSA-N 466.559 4.241 0 40 JIAB COC(=O)c1cn(C(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222590721 IZQJMHYHLZAQIS-UHFFFAOYSA-N 462.527 4.250 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223655041 AZVFGIVFIKXHJK-NRFANRHFSA-N 497.057 4.386 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224398169 PWJYZONMUGOQET-XMMPIXPASA-N 493.579 4.068 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224530647 KLXSHHCZVZHLGS-HSZRJFAPSA-N 492.085 4.495 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1cccc(CN2CCCC2)c1)S(=O)(=O)c1ccccc1 224592864 LMXPIZRVBDXICF-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c1 224650296 VEZPNKPBIDCZGD-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O 224663264 DFRJIKOORQCPNT-UHFFFAOYSA-N 482.602 4.162 0 40 JIAB CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)s1 225337985 KXJLQVYCVHIANO-UHFFFAOYSA-N 454.986 4.275 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 225804258 XKRAXZAAPOWKMD-SFHVURJKSA-N 497.642 4.159 0 40 JIAB COc1ccc(C(=O)Nc2c(C)cc(Br)cc2C)cc1S(=O)(=O)NC(C)C 226045647 UJOKLOKWOUXHCP-UHFFFAOYSA-N 455.374 4.014 0 40 JIAB CCc1ccc(N2C(=O)C[C@H]([C@@H]3C=C(C)[C@@H]4C(=O)N(c5ccc(CC)cc5)C(=O)[C@H]4C3)C2=O)cc1 253574103 SEMPIQOWRUHQLC-ALYVEICOSA-N 470.569 4.463 0 40 JIAB Cc1cc(Nc2ccnc(C[C@@H]3COC4(CCN(C(=O)c5cccc(Cl)c5)CC4)C3)n2)[nH]n1 257208712 BNJAMNIQYUCGPT-KRWDZBQOSA-N 466.973 4.159 0 40 JIAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccccc3CN3CCOCC3)C2)n1 257210847 BWJWSXGVLIWAKU-HSZRJFAPSA-N 472.589 4.429 0 40 JIAB Cc1ccc(S(=O)(=O)NC(=O)c2cnc(N(C)CCc3ccccc3)nc2CC2CCCC2)cc1 257328265 XEWQRQFSWHYCRJ-UHFFFAOYSA-N 492.645 4.315 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)c3cc(C(C)C)c(OC)cc3C)C2)cc1 260934977 NUJQXMWGJDNPSZ-WOJBJXKFSA-N 488.650 4.414 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408616663 ZTJHNQNFTJWKDY-QGZVFWFLSA-N 465.912 4.401 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC 408635411 ASFDMIVDMQVECP-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 408659590 VZOWIMJPFPFTCL-YVBPJFCQSA-N 474.944 4.022 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 408666714 OVTMTKIJZGJIDI-UHFFFAOYSA-N 482.533 4.137 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)cc3)C(=O)[C@H]2C1 408667340 SRJXGWFMHDDOMQ-UAOJZALGSA-N 454.910 4.061 0 40 JIAB CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)OCO2 408703206 DZYMKDMSFFSZSY-UHFFFAOYSA-N 480.586 4.191 0 40 JIAB COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 408957157 SLQZVWGIFKYKAA-STZFKDTASA-N 463.511 4.424 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)C1=O 409236166 DQKFLLMOKDVDDG-IZZDOVSWSA-N 479.146 4.121 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 409240804 PYLJGGPFVHYYRM-GOSISDBHSA-N 468.575 4.315 0 40 JIAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 409388610 FCMNQFBSTFRHMG-UHFFFAOYSA-N 470.978 4.129 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409411582 JRUUEWYEQDEPBF-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CC(=O)N[C@](F)(Cc1ccccc1)C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1 585263366 FUWXJQRMXGCIOG-RUZDIDTESA-N 496.612 4.044 0 40 JIAB CCc1nccn1CCCOc1cccc(CN2CCC(O)(COc3ccccc3F)CC2)c1 585274603 XLTJJQHUBUKGOL-UHFFFAOYSA-N 467.585 4.460 0 40 JIAB C[C@H]1CCc2c(sc3nnn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c23)C1 958487 VYIMZVJSMOBKDX-VIFPVBQESA-N 456.877 4.289 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 972319 PBUTWXPJFZJKHF-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1377141 LCBNEKFAWMNXCN-CQSZACIVSA-N 477.055 4.289 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1407705 SNDQAGXBEJACMG-UHFFFAOYSA-N 452.605 4.485 0 40 JIAB O=C(c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1)N1CCCCCC1 1785834 DLCVISZECHRWSU-UHFFFAOYSA-N 451.954 4.177 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1OC 2410058 IJIVJLIXMMHRGO-SFHVURJKSA-N 469.906 4.373 0 40 JIAB COc1ccc(CCN2CN(S(=O)(=O)c3ccc(C)c(C)c3)c3nc4ccccc4nc32)cc1 2426613 BMIMMTMPAOKYFE-UHFFFAOYSA-N 474.586 4.471 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nnc2-c2cccnc2)c(C)c1 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CCCCCCNc1nnnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20842096 HERMLNOOKPDFHC-UHFFFAOYSA-N 456.616 4.315 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)N2CCOCC2)cc1 20926845 DERRVUQJGLAMNN-NDEPHWFRSA-N 496.611 4.410 0 40 JIAB CCOc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccccc1 22109217 KHPUGYNCQXQHCS-UHFFFAOYSA-N 492.443 4.222 0 40 JIAB COc1cc(C(=O)NCCC2=CCCCC2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254306 QRZXXDUWYLPJDV-UHFFFAOYSA-N 490.597 4.429 0 40 JIAB CN(C)C(=O)[C@@H]1CN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c2ccccc2O1 22281988 NXZQZFNWAPUDGO-FQEVSTJZSA-N 474.344 4.463 0 40 JIAB COc1cc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc(OC)c1OC 23127033 IJECRMVURPVGGL-UHFFFAOYSA-N 497.598 4.419 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(SCC(N)=O)s2)c2ccccc21 24497165 PLFCVAFCHRXNAJ-UHFFFAOYSA-N 454.602 4.249 0 40 JIAB O=C(NCCSC1CCCCC1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610519 SZUYAANIOKCWMA-UHFFFAOYSA-N 459.077 4.064 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSCc2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 25160308 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40 JIAB Cc1ccccc1N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)S(=O)(=O)c1ccccc1 44873467 DIIRGUQEBKAMFP-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 44885987 SSQOZAMWCKDLKW-CYFREDJKSA-N 450.560 4.137 0 40 JIAB COc1cccc(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCc3c(C)noc3C)cc2)c1 48308731 PXINJIOJJFVRTO-DMDYGQEQSA-N 478.545 4.389 0 40 JIAB O=C(CCc1ccc(-c2ccccc2F)o1)NCc1cccc(OCCN2CCOCC2)c1 48362904 BJUDZKYRQGXQGT-UHFFFAOYSA-N 452.526 4.046 0 40 JIAB CCc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 48985637 OUWAEWXKIQUNNV-UHFFFAOYSA-N 490.603 4.414 0 40 JIAB COc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 57309088 JUFHLXHXXCZNJN-SFHVURJKSA-N 494.548 4.166 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)cc1Cl 67689483 LQGZHWDUGGJJMS-UHFFFAOYSA-N 484.339 4.166 0 40 JIAB O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1N1CCC[C@H]1CO 71775313 YEGHKAPPKMWHKC-HNNXBMFYSA-N 455.338 4.475 0 40 JIAB C[C@@H](NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)c1ccc2c(c1)CCCC2 78535209 SBRPUSADWIVOBY-QGZVFWFLSA-N 455.002 4.142 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2 100604579 RIJARNUZIJTVTO-QINHECLXSA-N 452.498 4.206 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OCC)c3n2CC)cc1 100820356 JRIHFYFRSNXRCO-VHXPQNKSSA-N 475.636 4.283 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)sc2cc(F)ccc21 100821157 PNRUJTLJDOATST-PZOYZJAPSA-N 461.584 4.024 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NC[C@H](c3cccs3)N(C)C)c3ccccc3C2=O)cc1 103004560 XBIFESQTUYCJCG-YTMAHBJJSA-N 489.597 4.345 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)[C@H]1C[C@H]2CC[C@H]1C2 106538067 IITFZHWEZVZAEG-AJPPRCLOSA-N 458.603 4.296 0 40 JIAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)c(Cl)c1 111886849 FOXLBISZMBHFLO-UHFFFAOYSA-N 463.317 4.332 0 40 JIAB COC(=O)/C=C1\CC[C@H]2[C@@H]3C[C@H](C)[C@@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936678 SBZVVTVTORTGPS-LTWQHBEOSA-N 474.638 4.438 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 195541667 DJGFVFMLWPEUJH-LNZPYGSCSA-N 457.596 4.467 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(CN3CCCc4ccccc43)cc2)cc(C(=O)OC)c1 216358293 YRVODEZHHYFTQU-UHFFFAOYSA-N 458.514 4.465 0 40 JIAB CCOc1cc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)ccc1OC 223156557 SROGYELIAYMZAE-HKWRFOASSA-N 496.585 4.260 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2cc(C)cc(C)c2)cc1 223553218 QQSDWNMTJUGRRK-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223822754 UYQMTUPEENBYNB-LJQANCHMSA-N 483.030 4.212 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224028859 ZMEHOZBOXVFGTD-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224124047 UXEYBXFPTIWWLD-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(Cl)c2)c2ccccc2F)cc1 224127928 JASILVJEGXKTCH-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 224477399 UKIZSSYWIAIDGE-UHFFFAOYSA-N 492.648 4.024 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 224587914 UFJBHLTVVHLMNO-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224670439 USDKUBNFFCKQKP-QFIPXVFZSA-N 499.677 4.099 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1)S(C)(=O)=O 224770665 LWFNVNBOUDGPHP-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB CCOc1ccc(C(=O)Nc2ccccc2OC)cc1CN(C)S(=O)(=O)c1ccccc1 224813478 JFOXMMNXJBCRJV-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccc(F)cc1F 224813520 CHMGVEYHCUCGSH-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 225411953 AQJFUEZYSMILHT-DNQXCXABSA-N 489.626 4.421 0 40 JIAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1 225892201 BXBDGJGEUWBPQY-OYRHEFFESA-N 481.714 4.228 0 40 JIAB S=C(NCc1ccco1)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1 225912868 TXBYJPIODACIAV-UHFFFAOYSA-N 462.623 4.499 0 40 JIAB COc1ccc(F)cc1-c1ccc(C[C@@]2(C(=O)NCCCCn3ccnc3)CCCO2)cc1 257235018 GWAUHWXLDIJBPE-AREMUKBSSA-N 451.542 4.386 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2c(F)cccc2F)C1)N1CCCCC1 257260251 LBZVLDZRUGBONC-RUZDIDTESA-N 492.588 4.217 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)CCn2ccnc2C(C)C)n1 257332819 XYUUZMXVJAEHEY-OAQYLSRUSA-N 476.581 4.140 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260812969 NKFZJCNFZNYDOJ-HNAYVOBHSA-N 472.529 4.444 0 40 JIAB C[C@@H](CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccccc1 260848761 PSYFSHKEAZVLSE-GAJHUEQPSA-N 470.978 4.216 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc(OC)c1OC 408577292 XYKMKZURVZFPFN-UHFFFAOYSA-N 470.547 4.382 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NC1CCCCCCC1 408619877 ODCGAZZAJFCQIK-UHFFFAOYSA-N 476.570 4.021 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1C(=O)N1CCCCC1 408635630 GEFKAKLGHOCIOS-UHFFFAOYSA-N 455.349 4.324 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408668911 VUQHMQPTGAFSNQ-HZPDHXFCSA-N 475.328 4.469 0 40 JIAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 408700717 KTWRVQRVJAKYQW-KRWDZBQOSA-N 451.548 4.192 0 40 JIAB COc1cccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 409062650 YJCWNOZUPLULCP-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1OC 409122847 CJKZGPLCHDBKOO-RCCKNPSSSA-N 455.532 4.306 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(Br)c1O 409165152 TYJMZBCQAAJZMB-VIZOYTHASA-N 497.754 4.492 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1Cl 409349807 RMAJHHIEUVMZBC-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1C 409361007 POJRWEOOBDSJNO-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)C2CCCCC2)cc1OC 409390919 WIEHLVXSFSZVTL-UHFFFAOYSA-N 478.636 4.388 0 40 JIAB O=C(COc1cc(-c2ccccc2)sc1C(=O)N1CCC(N2CCCC2=O)CC1)N1CCCCC1 517830841 QZMKVXBAJDEPJR-UHFFFAOYSA-N 495.645 4.033 0 40 JIAB Cn1c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)nc2ccccc21 524732713 WMUJXBRSNIZAOU-IGKIAQTJSA-N 491.551 4.052 0 40 JIAB CC(=O)[C@@H]1C(=O)N(CCOc2ccc(C3CCCCC3)cc2)C(=O)N(C2CCCCC2)C1=O 2382214993 VKUMJSGEIFRKPS-HSZRJFAPSA-N 454.567 4.442 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc3ccccc3c2)C1)c1ccc(Br)cc1 712383 RAFAFTUNQIFJPX-GOSISDBHSA-N 452.304 4.381 0 40 JIAB COc1cc(OC)cc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 800226 DRHUQANTHZBJKL-SFHVURJKSA-N 456.486 4.461 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2cccc(OC)c2)c1C 872018 OPNVYORRKFPDSW-UHFFFAOYSA-N 484.530 4.374 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374537 WZBNZMYHOWQBJP-RUZDIDTESA-N 484.560 4.318 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)CCCCCNS(=O)(=O)c3ccc(C)cc3)ccc12 2093721 KEEDEHKCTBZZIG-UHFFFAOYSA-N 457.548 4.108 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 2094363 LGVMJKCDBSTUEM-LJQANCHMSA-N 491.565 4.273 0 40 JIAB biogenic CCOC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C 2296540 HGSDQWREBIPCMZ-CYBMUJFWSA-N 454.577 4.190 0 40 JIAB O=C(COC(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)NC[C@H]1CCCO1 2665108 JKTCGXBEYDILQW-QGZVFWFLSA-N 469.335 4.116 0 40 JIAB CCOC(=O)c1c(NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)sc2c1CCCC2 3251944 WQLUULQGBBQLJJ-UHFFFAOYSA-N 470.620 4.410 0 40 JIAB CC[C@H](C)c1ccc(-n2c(SCC(=O)NCCOC)nc3cc(Cl)ccc3c2=O)cc1 3281123 XAHCZGYYTOBCLF-HNNXBMFYSA-N 459.999 4.407 0 40 JIAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 3460367 JLRTULBHHGJGDA-SFHVURJKSA-N 469.497 4.130 0 40 JIAB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12 8430155 NMWCPCKOUPCSQW-UCQKPKSFSA-N 470.554 4.155 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 8639822 ILCRHPDAUJVEGT-JKSUJKDBSA-N 483.659 4.442 0 40 JIAB COc1ccc([C@@H](NC(=O)CNC(=O)c2cccc(Br)c2)c2ccccc2)cc1 8704707 OGQRRSZBULZUJM-QFIPXVFZSA-N 453.336 4.093 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc4ccccc4cc3OC)cc2)CC1 8897345 CWBVMDIFPGMSIS-UHFFFAOYSA-N 490.629 4.424 0 40 JIAB CCc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCCc3ccccc3)c2=O)OCCO4)cc1 9320053 FYQLIGLPPDASBT-UHFFFAOYSA-N 497.595 4.306 0 40 JIAB COc1ccccc1Cn1c(N)c(C(=O)Nc2ccccc2OC)c2nc3ccccc3nc21 9427336 YHEXPYQROBJQGL-UHFFFAOYSA-N 453.502 4.485 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 9444231 DITDJDQODFIKRF-UHFFFAOYSA-N 497.392 4.059 0 40 JIAB O=c1cc(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2ccc(Br)cn12 9497169 UFCRXANGGXGWOW-UHFFFAOYSA-N 454.353 4.207 0 40 JIAB O=C(c1ccccc1)N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 9497206 TWUWTHRZORRZMV-UHFFFAOYSA-N 456.571 4.258 0 40 JIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(C(=O)N4CCOCC4)CC3)c2c1C 9503904 MSLAFMKKULOYCO-UHFFFAOYSA-N 483.663 4.175 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)/N=c1\ccccn1Cc1ccccc1 9506795 IEFUPSZRWLAQQO-RMLRFSFXSA-N 478.581 4.399 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(F)ccc3OC)o2)c1 9663472 MBDPBAJGMOEJKD-UHFFFAOYSA-N 451.545 4.207 0 40 JIAB COc1ccccc1N1CCN(C(=O)[C@@H](C)N2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)CC1 9668395 HUTLJHSTKMERRB-NGOKVRLYSA-N 494.595 4.459 0 40 JIAB O=C(C[C@@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Cl)cc1)Nc1ccccc1 9805367 ZKEIWDNJRGIFHN-OAQYLSRUSA-N 492.988 4.012 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)c2C)no1 9862582 HLOLATMIWWXCGZ-SANMLTNESA-N 456.502 4.194 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c(C)c1 9974019 ARHLDOBSKVDKHF-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)NN4C(=O)N[C@](C)(CCc5ccccc5)C4=O)cc3)o2)cc1 10029153 QIHFIAPZZHEREE-MUUNZHRXSA-N 495.539 4.300 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 10112620 OIJQXRRXMPIQGR-SFHVURJKSA-N 454.548 4.002 0 40 JIAB Cc1ccc(NC(=O)C[C@H]2Nc3ccccc3N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 10274384 KNLQGSBKKHWINI-OAQYLSRUSA-N 462.937 4.443 0 40 JIAB COc1ccc(NC(=O)c2c(F)c(F)c3c(c2F)N(Cc2ccccc2)CCS3(=O)=O)cc1 12324712 DTZRWCBMLNCBEO-UHFFFAOYSA-N 476.476 4.159 0 40 JIAB CCc1c(C)sc2nc(/C(=C\c3cc(Br)cs3)C(=O)N3CCOCC3)[nH]c(=O)c12 12551263 DYKPEAPUYHDMOQ-OQLLNIDSSA-N 494.436 4.079 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1 12616170 IXGNERUDXMMDKS-KYTVRQNUSA-N 493.581 4.266 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12688943 XGAGFVVVFRJWHO-UHFFFAOYSA-N 485.009 4.277 0 40 JIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1csc(-c2cccc(Br)c2)n1 12754173 DRNXRVLKTIRRMK-UHFFFAOYSA-N 483.391 4.400 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)C1 12818496 QBDULLSPCDIQCD-HPFXQQBRSA-N 464.031 4.214 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N[C@@H](C)c3ccccc3)n2)cc1 12845299 BNUKUAIFGNGKBD-HNNXBMFYSA-N 493.507 4.212 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)n2)s1 12916645 ZQLKLBOLYLTFQO-UHFFFAOYSA-N 470.620 4.174 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1 13016790 OGNHUUOQEGHAPU-HSZRJFAPSA-N 490.050 4.238 0 40 JIAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c12 13500381 LSHSIEAWUKBUFE-UPVQGACJSA-N 464.614 4.316 0 40 JIAB Cc1c(CCC(=O)N2CCN(CCO)CC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13552401 FYFVWKGIUDQPAO-UHFFFAOYSA-N 494.975 4.237 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cc(OC)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 13585351 NDRZHSORBAHJHM-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCCc1ccccc1 13676365 QTZWLNQYMSLPHA-UHFFFAOYSA-N 487.419 4.393 0 40 JIAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1 14672839 DPTYECBWLVNNNL-UHFFFAOYSA-N 483.466 4.263 0 40 JIAB CCOc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@H]2c2ccc(OC)cc2)cc1 15412989 DOHBEWQRRIOJRL-AREMUKBSSA-N 476.529 4.232 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1 18233066 NRSLHFHDSOQQCU-UHFFFAOYSA-N 455.561 4.020 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 20459877 ASEADOWBTVUZMS-LJQANCHMSA-N 468.575 4.167 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccccc3-n3ccnc3)cc2)S(C)(=O)=O)cc1 20490939 DOYJFPHFXVNCLD-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB O=C(c1cccc(N2CCCS2(=O)=O)c1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 21440359 LDPOTTNPMJPJEH-WEVVVXLNSA-N 490.581 4.358 0 40 JIAB CC(=O)N[C@@H](CC(=O)NCCSc1ncc(C(F)(F)F)cc1Cl)c1cccs1 21899397 KSVHYVUMBGCPEV-ZDUSSCGKSA-N 451.923 4.291 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 22428018 YWQZUUMHCVLGDO-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 22428379 ZCCBBFYPEQUFHM-UHFFFAOYSA-N 483.977 4.301 0 40 JIAB Cc1cc(=S)n(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c(C(C)C)n1 22934510 XTFLEYANAWFQBE-UHFFFAOYSA-N 483.560 4.157 0 40 JIAB CCOc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCO4)n2)cc1 23126845 MRSOGZULBWENFA-UHFFFAOYSA-N 485.543 4.418 0 40 JIAB C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 23351853 YFYPMXXARYZCKQ-SFHVURJKSA-N 472.622 4.200 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609804 XEDKUPMSKAXMOJ-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB O=C(c1ccc(=O)n(CCOc2ccccc2)n1)N1CCc2sccc2[C@H]1c1ccccc1 25901079 LMXGTCKLXQGTEE-RUZDIDTESA-N 457.555 4.172 0 40 JIAB Cc1oc2cc(OC(=O)CCN3C(=O)COc4ccccc43)ccc2c(=O)c1-c1ccccc1 26368283 LKXQAWXCVNJRKB-UHFFFAOYSA-N 455.466 4.490 0 40 JIAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCC3)c1 32125077 OJHGYFVGRZJPFP-UHFFFAOYSA-N 461.609 4.040 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 33537226 UTQSYKDOVYXBHY-UHFFFAOYSA-N 466.987 4.367 0 40 JIAB CC(C)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@@H]1c1cccnc1 33686103 IDAAVYAPFQYKCT-JWQCQUIFSA-N 457.530 4.458 0 40 JIAB O=C(C[C@H]1SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1 39793268 SSVKKXNQRWNBNN-OAHLLOKOSA-N 452.319 4.025 0 40 JIAB CC(C)N(C[C@H]1CCCN([C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)C1)C(=O)OC(C)(C)C 40152868 ILCCEFSVRFWGOB-VXKWHMMOSA-N 488.673 4.208 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1 49008859 GOINRLDSRJYPAV-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 57333573 RSFWNFUSVGIOLE-UHFFFAOYSA-N 452.551 4.375 0 40 JIAB COc1ccc(Cn2c(SCC(=O)NCc3ccc(C)cc3)nc3ccsc3c2=O)cc1 57425929 FELZBCALIZEAEP-UHFFFAOYSA-N 465.600 4.232 0 40 JIAB CSCC[C@@H](C(=O)NCc1ccc(OCc2ccccc2)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 58699929 NEBFGUAAQKZUPO-VXNXHJTFSA-N 480.630 4.179 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3C)n(Cc3ccc(F)cc3)c(=O)c21 64817399 ADJQVDLKIIYGDA-UHFFFAOYSA-N 479.581 4.456 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(Br)cc3F)n(Cc3ccco3)c(=O)c2[nH]1 67236332 RURJRZSZZQXSAB-UHFFFAOYSA-N 491.342 4.307 0 40 JIAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1CC(=O)Nc1ccccc1Br 67322388 GEXOPIQYTAHVTI-UHFFFAOYSA-N 482.260 4.259 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nc2ccsc2c1=O 67689828 OWUNHTHSOATEFD-UHFFFAOYSA-N 479.583 4.448 0 40 JIAB O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])c1 89793184 ZNFRXIIULYDKPT-SRZZPIQSSA-N 491.869 4.109 0 40 JIAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccc(C(F)(F)F)cc2)Oc2ccccc2N1Cc1ccccn1 96111681 HXPWKAQXHGPFJA-FPOVZHCZSA-N 467.447 4.309 0 40 JIAB biogenic,in-vitro CCCCN1C(=O)[C@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 96551390 APKKJKFFSDBRPG-KJJMTIBFSA-N 479.374 4.317 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(F)ccc3n2C)cc1 100821141 OBWXVFZOOCRKQR-ISWCOFGISA-N 461.584 4.073 0 40 JIAB Cc1ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n(C)c2c1C 100821334 SXAWMXPDIOMZKR-IZHYLOQSSA-N 465.600 4.423 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)cc2)CC1 107797957 NLKWYDZTJUIZAB-UHFFFAOYSA-N 450.764 4.413 0 40 JIAB COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3F)C2=O)cc1Br 214326708 XTYLCLYOCBVEOD-RQZCQDPDSA-N 480.311 4.377 0 40 JIAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 218383044 UYJOQZVBEPYDFL-ROUUACIJSA-N 471.358 4.046 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 222688895 SRXFNFSPGHBTQN-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccccc1F 222882189 HWLVQLNLKOXIGL-VWLOTQADSA-N 480.605 4.454 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)cc1OC 223160868 XEVLUQCCJQKOKT-IBGZPJMESA-N 494.613 4.265 0 40 JIAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1C(C)C 223336043 DFWPYIOUBFWLCR-QGZVFWFLSA-N 460.596 4.302 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 224456665 OPXXHINBTJHSEY-IBGZPJMESA-N 458.624 4.127 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(C)c1 224736039 NSQMCCDWSFNWMT-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224828677 MIHOOFDMVPIIHX-UHFFFAOYSA-N 495.601 4.425 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 225720047 HONLAKNPLLSASY-HNNXBMFYSA-N 456.659 4.086 0 40 JIAB CCCOc1cc(OC)ccc1-c1ccc(C(=O)NC(CO)CO)c(CCc2ccccc2)c1 257203124 AOTOZQSWYOZHSA-UHFFFAOYSA-N 463.574 4.019 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2cccc(-c3cnn(C)c3)n2)n1 257252467 JUWWVOPXEHVUBN-QHCPKHFHSA-N 471.540 4.122 0 40 JIAB CN(CCc1ccccc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)CC[C@@H](Oc2ccc(F)cc2)[C@@H]1O 257317628 VKOOBPZPKLKPPT-LWSSLDFYSA-N 458.574 4.164 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1 408526366 AYZAPLMWOLMNMV-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CS(=O)(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc(C(F)(F)F)ccc1Cl 408615017 KUFKQBFVIAEBQF-UHFFFAOYSA-N 464.937 4.210 0 40 JIAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1=O 408651400 DKCQSIMEQAJMES-SFHVURJKSA-N 460.486 4.022 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408651454 AZCVVIOFCKDVKU-QZTJIDSGSA-N 454.910 4.124 0 40 JIAB COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 408919120 SXEJEJIBQYXWTG-OLJONYEBSA-N 488.337 4.376 0 40 JIAB CCOC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(I)cc1 408991570 QLNHRPXJMUZUBY-GOSISDBHSA-N 477.302 4.068 0 40 JIAB COc1cccc(OC)c1C(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1 409054694 VOAHGPYGRDHBHW-UHFFFAOYSA-N 451.350 4.179 0 40 JIAB CCOC(=O)c1sc(NS(=O)(=O)c2ccccc2)c(C(=O)NC2CCCCC2)c1C 409114588 KIZHGMBLJRRXSW-UHFFFAOYSA-N 450.582 4.097 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 409167384 IQGUVAIYWVRNJA-MOSHPQCFSA-N 456.520 4.168 0 40 JIAB COC(=O)C[C@H](c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O)c1coc2ccccc2c1=O 409414065 MWHHZCCKJQZAQJ-NRFANRHFSA-N 498.535 4.388 0 40 JIAB O=c1nc(O)c2c(nc(-c3ccc(-c4ccccc4)o3)n2C[C@@H]2CCCO2)n1Cc1ccccc1 515610145 XQALJTIZJGRMJD-FQEVSTJZSA-N 468.513 4.453 0 40 JIAB COc1cc([C@@H](CC(=O)N[C@H](c2nc3ccccc3[nH]2)C(C)C)c2oc(C)cc(=O)c2O)ccc1O 524729827 LGEDGAZCSQUEMY-OSPHWJPCSA-N 491.544 4.280 0 40 JIAB biogenic COc1cc2nc(CN3CCc4[nH]c5ccc(Br)cc5c4C3)nc(O)c2cc1OC 591384476 XWUDLFOULSPFFC-UHFFFAOYSA-N 469.339 4.155 0 40 JIAB CC(C)c1nc2ccc(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cc2[nH]1 604418811 FOYCMWNQHNYVNC-RUZDIDTESA-N 465.513 4.440 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(Cl)c1)CC2 643581625 MKYYHJZHPHUSTM-QHCPKHFHSA-N 478.077 4.160 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1ccc(F)cc1)CC2 1549174614 MLPYPWPGMHJNBV-HSZRJFAPSA-N 478.568 4.073 0 40 JIAB CCC(=O)Oc1cccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)c1 684332 INXSLIVYDFMDPK-QFIPXVFZSA-N 450.520 4.410 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1ccc(N2CCOCC2)cc1 799666 DODNJUIKQIKSPS-UHFFFAOYSA-N 470.161 4.066 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3C)o2)cc1 922205 LRVMZBUHLSLMPJ-UHFFFAOYSA-N 474.608 4.115 0 40 JIAB O=C(CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12)Nc1ccccc1F 1325816 TVXINIDTXLEDTL-UHFFFAOYSA-N 480.569 4.003 0 40 JIAB Cc1cc2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 1335249 PXEOACAEYGVTJW-QHCPKHFHSA-N 498.645 4.049 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl 1364049 AUOWTZYFVXSFNA-HNNXBMFYSA-N 469.028 4.002 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(C)cc3)C2=O)cc1OC 2153740 PXHPZGSWLMINKB-OUTSHDOLSA-N 495.579 4.379 0 40 JIAB biogenic COc1ccc(CCN2CN(S(=O)(=O)c3cccc(C)c3)c3nc4ccccc4nc32)cc1OC 2398228 ACDFRQVOEBGQCW-UHFFFAOYSA-N 490.585 4.171 0 40 JIAB O=C1c2oc3ccc(F)cc3c(=O)c2[C@@H](c2ccc(Br)cc2)N1C[C@@H]1CCCO1 2416987 PNIHWSKIHCQWLP-HNAYVOBHSA-N 458.283 4.419 0 40 JIAB COc1ccccc1N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 2628439 CZZVZMSIUFYAFV-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(OC)cc2)c2ccccc23)cc1 2693693 IKAIYZHAOCWDGD-UHFFFAOYSA-N 473.558 4.293 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3N2)cc1 3011693 GGXXMORFGONLDN-UZLBHIALSA-N 474.439 4.211 0 40 JIAB COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(I)cc3)n2)cc1 3272234 ZCFLBNSFIRHSFM-UHFFFAOYSA-N 494.310 4.219 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)c1 3311041 NCNHZSACMPNLQL-UHFFFAOYSA-N 481.530 4.194 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C(C)=O)cc1 3314339 BKHNRINREZSSCA-UHFFFAOYSA-N 486.977 4.381 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1cc(Br)ccc1Br 3412283 CEWKXMMBGMAUPL-UHFFFAOYSA-N 496.608 4.124 0 40 JIAB CCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)c1C 3477630 STGHCZGCODOAOW-UHFFFAOYSA-N 498.601 4.388 0 40 JIAB COCCNC(=O)CSC1=N/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F 3492193 LGNMQJCORQSHFS-GZTJUZNOSA-N 482.364 4.372 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCCCCC2)cc1 6322198 ACDCEECLDBTKFE-VWLOTQADSA-N 472.593 4.154 0 40 JIAB CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@@H]3c1ccccc1 8453607 XADKXQFHFOLMER-IBGZPJMESA-N 452.474 4.081 0 40 JIAB COc1ccc(CC(=O)OCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 8691207 NNBNNZJVSASLML-RUZDIDTESA-N 458.514 4.167 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8736196 JDHQXRKRKRMQEF-QFIPXVFZSA-N 464.997 4.370 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c(O)c1C 8845666 QLXWLYOBRNPVNZ-OAHLLOKOSA-N 468.579 4.072 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1cc(Br)ccc1OC(F)F 8879071 WDGIPFJRTVESPS-VMPITWQZSA-N 473.339 4.290 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2 9119987 MDXFUGDWTNRFAO-UHFFFAOYSA-N 476.316 4.113 0 40 JIAB COc1cccc([C@@H](CNc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)N2CCCC2)c1 9130687 HQHMHPCIJQYBTQ-OAQYLSRUSA-N 464.957 4.020 0 40 JIAB COc1cc(C)ccc1OCC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 9318247 UKYYNMMNAAACDF-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1C 9405209 BGFMGJGLPITVSY-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2)c(C)c1 9477391 GXKLYIFSRTXNMM-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCC[C@H]1c1nc2ccccc2s1 9514503 HFXDTWRJERBKMW-KRWDZBQOSA-N 499.536 4.227 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=S)N(CCc2ccccc2)Cc2ccccc2)c1 9540173 NESFGGKXWDKUHD-UHFFFAOYSA-N 453.633 4.379 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3cccs3)n1C1CC1)CC2 9819602 KEJWSWTZXIKZNU-UHFFFAOYSA-N 456.593 4.036 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1cc2ccccc2o1 9885296 MCGSWLUTTDYHQT-INIZCTEOSA-N 478.526 4.131 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)o2)cc1 9950884 SKWDNIDFGHLLFC-LJQANCHMSA-N 467.547 4.362 0 40 JIAB CCS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1 10253259 QACHEHNEGALOSE-UHFFFAOYSA-N 451.573 4.261 0 40 JIAB Cc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc2c(c1)N(C)C(=O)CO2 11904303 NWZONALRYCRZMM-UHFFFAOYSA-N 458.337 4.489 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2F)cc1 12487685 FVHJKULCFHPGHX-RUZDIDTESA-N 489.503 4.141 0 40 JIAB Cc1ccc(-c2noc([C@H](C)Sc3nnc(N4CCOCC4)n3-c3ccccc3)n2)cc1F 12515092 DFHBMENSBBJPFS-INIZCTEOSA-N 466.542 4.455 0 40 JIAB COc1cc(C(C)=O)ccc1OC[C@@H](O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O 12780570 CDTAZOZGNNXOBY-FQEVSTJZSA-N 478.570 4.393 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2OCc2noc(C)n2)cc1 12782571 GUNWZJLVMFXMLE-UHFFFAOYSA-N 458.474 4.470 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1 12851452 CJNQJTPNKVXBBK-UHFFFAOYSA-N 478.405 4.336 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)ccc1OC(F)F 12938335 MPEGRBYRXJXXJC-VQHVLOKHSA-N 459.518 4.264 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cc2cccs2)cc1 13505932 JBTMEQPWSZLPAH-OZXSUGGESA-N 478.614 4.365 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@H](C(F)(F)F)C3)c(=S)o2)c1 14231839 FAIFWQHDOJPEHC-HNNXBMFYSA-N 478.562 4.135 0 40 JIAB 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Cc1ccc(N(Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)cc1C 19913228 GVOOEQVLSKSNMR-UHFFFAOYSA-N 491.657 4.228 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCCC2)cc1Cl 20006522 WYJJUOGQOLJCGN-JOCHJYFZSA-N 479.042 4.467 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)CCc1ccccc1 20007371 ORGPTESHPHFJNK-QPPBQGQZSA-N 480.630 4.031 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1Br 20152968 GKCGLFVOKPQUJS-UHFFFAOYSA-N 487.759 4.335 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(F)cc2)cc1 20458406 VXEXIMXLRVHEPY-UHFFFAOYSA-N 492.576 4.140 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O)c1ccccc1 20568074 NCIFRIUEOJQPQB-QGZVFWFLSA-N 485.993 4.236 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCC2 20571130 BLBCIHUSJYHVOZ-UHFFFAOYSA-N 470.572 4.467 0 40 JIAB CC[C@@H](Sc1nc2sc3c(c2c(=O)n1CCCN(C)C)CCCC3)C(=O)Nc1cc(C)on1 21760887 PEGAQMGCBRBLOT-MRXNPFEDSA-N 489.667 4.094 0 40 JIAB CCCn1nc(C)c2c(C(=O)Nc3cnn(Cc4ccccc4)c3)cc(-c3cnn(C)c3C)nc21 22704493 XHKMTDAEQDLHFP-UHFFFAOYSA-N 468.565 4.356 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2N[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 24760635 VQMZCWNYNTVKSS-OAQYLSRUSA-N 472.589 4.201 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)ccc3Cl)cc2)CC1 32125366 RLMHGZYMLAHNNP-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)c1 32505450 FGWAHYDZCQQEII-UHFFFAOYSA-N 465.579 4.071 0 40 JIAB COc1ccc(-n2c(-c3ccncc3)nn(CN3CCN(CCC(C)C)CC3)c2=S)cc1 32935405 BYTZEEUJRQYAIT-UHFFFAOYSA-N 452.628 4.095 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N(C)C[C@@H]3COc4ccccc4O3)cc2)cc1C 33024151 HKQSOEWWKDWZOM-OAQYLSRUSA-N 466.559 4.016 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c3cc(OC)ccc3n(C)c2c1=O 33287516 GCJFIYOTSWWAOJ-UHFFFAOYSA-N 450.564 4.264 0 40 JIAB COC(=O)c1cccc(Cn2cc(/C=C3/SC(=O)N([C@H](C)C(=O)OC)C3=O)c3ccccc32)c1 33685153 QEYGXWGROSHPQW-VRCTWVPOSA-N 478.526 4.074 0 40 JIAB 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Cc1ccc(C2=S=C(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)N=N2)cc1 408717962 UAZGZWBISIWOPH-UHFFFAOYSA-N 470.601 4.076 0 40 JIAB COCCCNC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OCc1ccccc1 409001282 HMYYHBYJLUMPQD-AREMUKBSSA-N 476.573 4.256 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)ccc1OC(C)=O 409168733 NGLRJAJGDFBPKN-YBFXNURJSA-N 474.922 4.339 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1C 409310487 ALEXVTMBWTWYBV-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 409377151 FEXOKFTWTOXSNZ-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(C(=O)N[C@@H]3CC4(CCN(C)CC4)Oc4ccccc43)ccc12 520496879 UCQSAFKQPNZFIX-XMMPIXPASA-N 467.573 4.447 0 40 JIAB Cn1c(CCCCCN2C(=O)[C@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)nc2cc(Cl)ccc21 604418522 JVMJETZLKOLYCQ-QFMFQJCFSA-N 480.996 4.166 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCC[C@@H]3C(=O)O)cc2Cc2cccc(c2)C1 643579937 LWKATPWDORVWFH-AREMUKBSSA-N 494.632 4.224 0 40 JIAB CN1CCCCCCN(C(=O)c2ncccn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583321 OZYZJKIXAACKCR-QHCPKHFHSA-N 472.589 4.255 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@]2(C(=O)NC3CCCC3)CCCC[C@@H]2C)no1 800275 UAZJLVNQBYKVJN-HFJWLAOPSA-N 484.597 4.331 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc(OC)c1OC 881699 BKQRMMLYFRFOCM-UHFFFAOYSA-N 464.503 4.042 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)Nc3ccccc3F)n2)cc1 920554 RATOYMFYLIHQSZ-UHFFFAOYSA-N 483.443 4.113 0 40 JIAB Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(N(C)C)cc1)C(C)C 1418996 DHQCGHUYBGKARM-MUUNZHRXSA-N 498.631 4.498 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(F)c1)c1cccc2nsnc12 2393376 KPQGFDUIIGYLQJ-UHFFFAOYSA-N 452.496 4.318 0 40 JIAB O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1)N1CCCCCC1 2484308 FLSWHNWEQOMPKU-UHFFFAOYSA-N 476.664 4.483 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1 3051928 ZHWVULFMHCOIOB-UHFFFAOYSA-N 465.962 4.326 0 40 JIAB C[C@H]1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C[C@H](C)O1 3201857 NMVMXYJQWHYYAW-STQMWFEESA-N 476.904 4.409 0 40 JIAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1OC 3216052 VAHVLMZHZGLFCG-UHFFFAOYSA-N 474.966 4.112 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nnc1-c1ccncc1 3385774 IWVWFBYFZJEPNS-UHFFFAOYSA-N 486.601 4.205 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2cc[nH]n2)cc1OC 6406913 XXOBWVLREIPAAM-RUZDIDTESA-N 476.577 4.178 0 40 JIAB CC(C)c1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 8676996 MGQIVAGZFAAEOK-DEOSSOPVSA-N 476.577 4.217 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)Nc3ccc4c(c3)OCO4)c3c4c(c(=O)oc23)CCC4)O1 8994681 SPERGNJFNGMYEC-UHFFFAOYSA-N 463.486 4.132 0 40 JIAB biogenic CC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c1 9094844 ZWOILWFEGRXNGQ-JOCHJYFZSA-N 456.951 4.071 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)N1CCN(c2ccccc2)CC1 9127318 QIGUKKKPFLNWRG-JOCHJYFZSA-N 498.052 4.218 0 40 JIAB COc1cc(OC)c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)cc1Cl 9426385 XBYDHMXAQQNJAN-HXUWFJFHSA-N 474.966 4.302 0 40 JIAB CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1nc2ccccc2[nH]1 9587558 KOSPYXCBSRVZDA-VXKWHMMOSA-N 474.586 4.334 0 40 JIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 9683962 MMJKNBWPXVZHRR-UHFFFAOYSA-N 471.558 4.372 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 9737248 ICPVWKTTXBGYHH-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC(c4nc5ccccc5s4)CC3)C2)cc1 9780439 YBMMXXYANQJKMX-LJQANCHMSA-N 499.658 4.112 0 40 JIAB COCCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1C 9811704 OYKYTZPNKGEWSB-UHFFFAOYSA-N 457.958 4.306 0 40 JIAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N(C)C1=O 9973710 LDXDFKVJBZELLA-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1 10220691 CHVMAEAXZLOXGO-UHFFFAOYSA-N 481.555 4.369 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10361518 ZXBJAVIKIOTKTK-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 11701636 HVKYZTQGMUIUND-UHFFFAOYSA-N 455.967 4.363 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(-c3cccs3)cc(C(=O)OCC(=O)NCC(F)(F)F)c12 12541507 QZGZXRDXFIEPJL-UHFFFAOYSA-N 474.464 4.293 0 40 JIAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSc1nnc(Nc2ccc(C)cc2C)s1 12558054 NHBXELQPDJXJMA-FQEVSTJZSA-N 495.630 4.372 0 40 JIAB COc1ccc(-c2csc(N(C[C@H]3CCCO3)C(=O)COc3cccc(OC)c3)n2)cc1 12701692 REAIKUFEEHFHKR-OAQYLSRUSA-N 454.548 4.418 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)NC[C@H](c3ccccc3Cl)N(C)C)cc2)c1 12789828 TVYAIGNPUSRWBQ-XMMPIXPASA-N 481.980 4.399 0 40 JIAB CC(C)[C@@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12873812 VDXCFDIKQJORJH-CHNYNYQGSA-N 486.616 4.366 0 40 JIAB biogenic COC[C@@H](C)n1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nc2ccccc2c1=O 12973930 NNPZHFMWIFFYRG-GFCCVEGCSA-N 458.540 4.084 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13031099 QORDGSYMLUKGLD-MUUNZHRXSA-N 496.615 4.252 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500390 SFVVUAOOIGZPKR-LADGPHEKSA-N 464.614 4.316 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 13562485 AFUYZNIFRDIPLB-ROUUACIJSA-N 478.618 4.474 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)ccc1OCc1ccc(Cl)cc1 13567340 JPSHLIPPYPKFCV-OAHLLOKOSA-N 457.939 4.207 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1 13595912 VLMHFTURIOXPIE-JOCHJYFZSA-N 464.587 4.002 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2cc(Cl)cc(Cl)c2)cc1 13668310 JXGUPVKXMGVJHH-UHFFFAOYSA-N 484.449 4.099 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N[C@H](C)c1ccccc1 13956293 GCRHUVIJWMAQHC-GOSISDBHSA-N 451.596 4.066 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)c1 15139601 BHYVEAKZLVRDPN-UHFFFAOYSA-N 485.433 4.206 0 40 JIAB CCOCc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)oc2ccccc12 15853970 YAVJYNNFNHAQJO-IAGOWNOFSA-N 472.563 4.020 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccccc4OC)c3c2=O)cc1 16841530 XCTGNAZBXJHEMF-UHFFFAOYSA-N 482.540 4.364 0 40 JIAB O=C(Cc1cccc2ccccc12)Nc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1 17028211 BTHXBECLSOJRJM-UHFFFAOYSA-N 457.964 4.500 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1OC 17208779 FVPHCOFALWCXHA-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)cc1OC 20005401 FUSVIELQOSELLK-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)C2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 20460157 HKIJVHDLPZVGQF-UHFFFAOYSA-N 495.439 4.444 0 40 JIAB COc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)c1 22233133 UGIAHJDZWJOHTR-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CCOC(=O)C1=C(CSc2nccn2-c2cc(C)ccc2C)NC(=O)N[C@@H]1c1ccco1 22518726 UVMYOQFWWKHGCG-HXUWFJFHSA-N 452.536 4.046 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(C[C@H]2CCCO2)CC1 22928498 MMLZOHRQCQHDQG-SIKLNZKXSA-N 464.635 4.011 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 24660730 MQXRGLFBOJOUPV-HNNXBMFYSA-N 451.832 4.457 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)CCn3c(=O)oc4ccccc43)cs2)cc1OC 25684159 INVBTSFUSXCFAA-UHFFFAOYSA-N 454.504 4.259 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccccn1 28249884 ZSSZAWJSSFUYDM-BCCVMWATSA-N 471.557 4.016 0 40 JIAB CC(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCOCC2)cc1 28291698 VNDXHVURJPAQOL-NRFANRHFSA-N 499.405 4.482 0 40 JIAB CC(C)COc1ccc(-c2cc(C(=O)NC[C@@H](c3cccs3)N3CCN(C)CC3)no2)cc1 28296177 VTFBDNJILZUDSY-QFIPXVFZSA-N 468.623 4.156 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 30752841 NNOTWAPMKFPVCN-LJQANCHMSA-N 468.575 4.085 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCCOc3ccccc3)N(c3cc(Cl)cc(Cl)c3)[C@@H]2C1 32640659 JMIJKPZEFRDRPK-QZTJIDSGSA-N 457.404 4.147 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(N3CCN(c4cc(C)ccc4C)CC3)nc2c1 33300531 WVCPAAWVIQALRU-UHFFFAOYSA-N 498.583 4.124 0 40 JIAB COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 34706034 SVPQAYNLERPOAH-UHFFFAOYSA-N 461.349 4.022 0 40 JIAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2cc(Cl)ccc2OC)cc1 35372847 FYCIXQODGUNEBH-UHFFFAOYSA-N 487.025 4.352 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)Nc2cc(F)ccc2F)CC1 36398128 PHMHWRHPPQQNIE-CQSZACIVSA-N 495.452 4.351 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1cccnc1)C(=O)[C@H]1COc2ccccc2O1 38556059 CKEVYJAECKWWHQ-JWQCQUIFSA-N 475.545 4.033 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1 44873548 ROFFARSZHAECNV-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCCCC1 44874472 REFDWJVWSQVGDF-UHFFFAOYSA-N 499.677 4.176 0 40 JIAB CCc1ccc2cc(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)c(=O)[nH]c2c1 57712535 DDFSSZCZWPGPOM-UHFFFAOYSA-N 456.546 4.258 0 40 JIAB O=C(CN1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1)Nc1ccccc1-c1ccccc1 58146822 HGZBJGZKJAOEAD-DEOSSOPVSA-N 469.633 4.221 0 40 JIAB O=C(CN1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1)NCCc1ccc(OC(F)F)cc1 58161836 ABDIOUPCDOMLKI-SFHVURJKSA-N 474.483 4.015 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1cccc(Cl)c1)NCc1ccc2c(c1)OCO2 67216627 KMXNFZDCJLLZOK-UHFFFAOYSA-N 485.974 4.238 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(N3CCC[C@H](CN(C)Cc4cccnc4)C3)c2c1C 69367963 VVZOPAAFJYYHQF-LJQANCHMSA-N 453.612 4.228 0 40 JIAB COc1ccc(Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1 72191847 SPBCJLGGBDKISP-HNNXBMFYSA-N 451.577 4.443 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc3ccccc3[nH]c2=O)cc1 85876101 NSMDEPLXDLOJRR-QGZVFWFLSA-N 481.460 4.457 0 40 JIAB biogenic CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(Cl)cc4Cl)[C@H]23)cc1 100204856 YWELTKFKWZLDPF-YMLZRJAISA-N 499.350 4.345 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@H](C(=O)O)[C@@]21C 118914767 TYJGMEXGUFXJFA-OJKHPCTHSA-N 476.610 4.425 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223280516 WXYKIAGYOHPLER-HHHXNRCGSA-N 474.601 4.031 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223287758 OYSPCTJKXNOCFL-LEWJYISDSA-N 470.982 4.227 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(C(F)(F)F)cc1 224864647 YNWMURXCFASMFK-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 225099168 VANLPCDIWAPORL-IBGZPJMESA-N 482.602 4.339 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc21 225168418 JZCHDIBOTMRMBX-GOSISDBHSA-N 480.011 4.089 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O)c1ccc(OC)c(C)c1 225329640 YMFLDWXZEPZWAZ-KRWDZBQOSA-N 459.395 4.344 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 226026735 OSRCKHWQPJBDNJ-UHFFFAOYSA-N 462.546 4.486 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1 257240347 HTCCHBQHGCTFIP-FQEVSTJZSA-N 491.824 4.372 0 40 JIAB Cc1cc(OC[C@@]2(CC(N)=O)CCCN(C(=O)COc3ccc(Cl)cc3)C2)ccc1Cl 257270924 MWFFIPHGXCVUTA-HSZRJFAPSA-N 465.377 4.244 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1C 408630213 PNDVBMONGJLCNJ-HXUWFJFHSA-N 471.623 4.113 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(C)c1 408636099 SDWBAFXTISLPCU-UHFFFAOYSA-N 464.893 4.373 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)c1 408665728 WOWIBGGNPCJHHH-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)c2ccccc2C1=O 408671292 TZCBIGCDFYNMGV-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 408701428 XUHIWBYLUWTYGK-UHFFFAOYSA-N 460.596 4.257 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(C)=O 409348011 OHBIOUODBNTALU-GRSHGNNSSA-N 472.544 4.017 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(C)cc1 409390938 WMRSOQPMTLDGHJ-UHFFFAOYSA-N 460.502 4.424 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3SC)C2)cc1Cl 409391927 PGUAQUHZPIDUSH-AWEZNQCLSA-N 455.001 4.110 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc4ncccc34)CCO2)C1=O 643556795 NWFZVOZPPFRBHD-LJAQVGFWSA-N 487.600 4.100 0 40 JIAB CCC(=O)N1CCCN(Cc2ccc(Cl)cc2)CCCN(C(=O)COC)c2ccccc2C1 643572076 XXMCSOQCZYKZEJ-UHFFFAOYSA-N 472.029 4.354 0 40 JIAB COc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1 891184 UFDVHPPENGNBCO-UHFFFAOYSA-N 465.575 4.450 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(OC)cc2)sc2c1CC[C@H](C)C2 954968 PKEPHGNZHOYVDD-JQVXPOPVSA-N 457.548 4.253 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccncc1)N(CCC1=CCCCC1)C(=O)Cn1nnc2ccccc21 1376174 AJZWGTDNKIXHPO-HHHXNRCGSA-N 498.587 4.196 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC 1870986 NSORTSDKYXPARM-SJJVXOANSA-N 496.588 4.042 0 40 JIAB Cc1c(CC(=O)NCC2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 2105576 FOCQXGUYQZLDPT-UHFFFAOYSA-N 451.519 4.276 0 40 JIAB biogenic CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 3224322 YDKVJJAUDIXXIU-JVVYVMHDSA-N 495.539 4.476 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)cc1 3256304 RPKCWVSQGWBTSS-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC(C)CN(CC(C)C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 3502892 CFNCYPFDBQOUMR-UHFFFAOYSA-N 470.953 4.438 0 40 JIAB COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OCc2ccccc2)cc1 3636590 PWOBOOIJVIKIJC-JTSKRJEESA-N 466.559 4.104 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccccc2C(C)C)nc2cc(S(N)(=O)=O)ccc21 6147910 QFPSFJWWYXLNNN-UHFFFAOYSA-N 460.625 4.338 0 40 JIAB CSc1ccc(-c2ccc3c(c2)C(=O)N2C[C@@H](NC(=O)c4ccccc4)C[C@H]2C(=O)N3)cc1 8297767 PCOMIKHQCCJNJW-CVDCTZTESA-N 457.555 4.041 0 40 JIAB biogenic,in-vitro CCCN(C(=O)CSc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@@H]1CCS(=O)(=O)C1 8687646 IJFMSVGWGKOVOB-LJQANCHMSA-N 484.643 4.428 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c1 8746068 MBDPFVMXDNDDND-FQEVSTJZSA-N 465.579 4.148 0 40 JIAB CCOC(=O)c1csc(N2N=C(c3ccc(Br)cc3)C[C@@]2(O)C(F)(F)C(F)F)n1 8750678 AVUAUPNESUURER-MRXNPFEDSA-N 496.280 4.286 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2Cl)CC1 8832570 GLWUSTKUPUXING-UHFFFAOYSA-N 450.366 4.458 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@H](C)CCc1ccccc1 8876177 WYENAOCVRLHAJH-DDZQDEOBSA-N 493.673 4.313 0 40 JIAB biogenic CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC)c(Cl)c3)cc2Cl)CC1 8897062 ZJXQCFXNDIXBSK-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1OC 8923017 KNBDSVPHJIQHFT-AREMUKBSSA-N 465.933 4.407 0 40 JIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)OCC(=O)N1CCC(Cc2ccccc2)CC1 9157082 VTXVJIQDXZRJIV-UHFFFAOYSA-N 459.468 4.080 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1 9238870 MZNGQEDERAWIPH-XZOQPEGZSA-N 487.585 4.038 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 9345973 WBSKDDGXOHHQTJ-PZLPMSIKSA-N 493.585 4.179 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2nc3ccccc3[nH]2)c1 9377494 SPBLVMOQQKPYOS-UHFFFAOYSA-N 482.993 4.404 0 40 JIAB CCOc1cc2c(cc1/C=C/C(=O)NCc1nnc3c(C(F)(F)F)cc(Cl)cn13)O[C@@H](C)C2 9410257 ASODTOWECBQQLX-ITKZLYELSA-N 480.874 4.453 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(=O)n(-c5cccc(Cl)c5)cnc4c23)CO1 9424428 GHWRQWMDIDZKRQ-UHFFFAOYSA-N 482.993 4.337 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2Br)c1 9509261 SEEACJVRTANQMZ-UHFFFAOYSA-N 451.136 4.030 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@@H](C)c1cccc2ccccc12 9546641 GSYAETDHKCDCNH-SFHVURJKSA-N 465.623 4.323 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(=O)OCC)C2 9639204 HQWCIUIFDSIPLY-UHFFFAOYSA-N 459.549 4.301 0 40 JIAB CC(CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)(c1ccccc1)c1ccccc1 9727996 INECSUCRTCMJPK-UHFFFAOYSA-N 499.032 4.097 0 40 JIAB CCCCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849602 KAJSBFQCKLYOPD-UHFFFAOYSA-N 491.983 4.005 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2cccc(C)c2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973870 AQOIMNBVWHHKNL-XZOQPEGZSA-N 475.497 4.086 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 10317743 KVZCZDRMPCCAEQ-UHFFFAOYSA-N 473.934 4.478 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNc1ccccc1Sc1ccccc1 11619531 UXMBUGRKIAUVLC-UHFFFAOYSA-N 455.605 4.447 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 11777718 WIXHVGQTYPGXGO-XMMPIXPASA-N 494.975 4.112 0 40 JIAB Cc1cc(C)c2cc(CN(CCCO)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 12474279 GLIIKFQXQGSXQE-UHFFFAOYSA-N 456.608 4.016 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487166 BKEOISMIQYOSRU-AREMUKBSSA-N 485.540 4.310 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1 12490198 BSAWZFFNZGVTKC-JOCHJYFZSA-N 467.566 4.306 0 40 JIAB CC(C)CN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12555168 FAWDSBMEWRMEQU-OAQYLSRUSA-N 474.627 4.312 0 40 JIAB O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12630294 SMKZXPXAGSVTRM-UHFFFAOYSA-N 453.495 4.227 0 40 JIAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 12683957 NMKWYGYAVZZWNS-UHFFFAOYSA-N 493.006 4.152 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 12763651 FECWDZUHYINQPT-QGZVFWFLSA-N 465.600 4.140 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(C)C)cc3)c12 12772603 MVVLAJTZFAYKCI-LJQANCHMSA-N 452.580 4.352 0 40 JIAB Cc1nc(COc2ccccc2C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)no1 12773223 RCTFBDLVBGIUCY-UHFFFAOYSA-N 490.969 4.037 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](CSCCCC(=O)N1CCCCCC1)C(=O)N1CCCCCC1 12855876 SMHJCLCNVDYYAO-FQEVSTJZSA-N 469.692 4.198 0 40 JIAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C2CC2)cc1 13020286 GGLKUZBDGHTRDR-DEOSSOPVSA-N 470.635 4.289 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CC[C@@H](C)C5)CC2)cc1 13031536 DOBZYKZTSABYNN-QGZVFWFLSA-N 470.664 4.280 0 40 JIAB CC[C@@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13065001 YOYFEZKWDWKVER-QHCPKHFHSA-N 452.603 4.064 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(=O)c23)cc1 13117419 YNIMFVPTDWXLKD-MRXNPFEDSA-N 461.543 4.082 0 40 JIAB Cc1noc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1C 13948302 ZITQZVBWJOZIEQ-UHFFFAOYSA-N 457.533 4.046 0 40 JIAB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2ccc(I)cc2)n1 14152771 DNMIOPORRBUKBF-UHFFFAOYSA-N 453.227 4.139 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc5c(cc34)CCC5)cc2C1=O 14184329 SWLDMFQBXZFOKJ-UHFFFAOYSA-N 459.498 4.281 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)Cn2c(CN3CCC(C)CC3)nc3sc(C)c(C)c3c2=O)c1C 14240893 WQUYTABHGAXDHY-UHFFFAOYSA-N 468.623 4.337 0 40 JIAB COc1ccccc1-c1nc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cs1 14244679 SICSLYTZWGFMGP-UHFFFAOYSA-N 453.545 4.202 0 40 JIAB Cn1c(SCCCN2C(=O)c3cccc4cccc(c34)C2=O)nnc1-c1ccc2c(c1)OCO2 17043125 OZDYUSAMBLOCCN-UHFFFAOYSA-N 472.526 4.142 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)N1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccccc1 20234475 DVTRICNRPWAJRO-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)Nc1ccc(F)cc1 20574100 BKERNLSIBOJCHR-XMMPIXPASA-N 481.936 4.397 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1 21177085 CYTGOUNOIOGWCP-JLHYYAGUSA-N 460.477 4.030 0 40 JIAB CCOc1ccccc1-c1nc(CC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cs1 22323975 RMFPAKFBNCXZCU-UHFFFAOYSA-N 495.630 4.207 0 40 JIAB COc1ccc(OC)c(NC(=O)c2c(N)c(C(=O)c3ccc(OC)c(OC)c3)n3ccccc23)c1 22760442 QBQDVPMJQRMMAU-UHFFFAOYSA-N 475.501 4.039 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc(OC)c(OC)c2)ccc1Cl 25611522 XKDUAPVOFSAJLU-IBGZPJMESA-N 481.014 4.365 0 40 JIAB C[C@H](OC(=O)c1cccc(OC[C@@H]2CCCO2)c1)C(=O)Nc1ccc(N2CCCCC2)cc1 26443912 WBWZUSBVJJOURI-CYFREDJKSA-N 452.551 4.419 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 27979337 NJRZQMCHEFKYHC-UHFFFAOYSA-N 454.577 4.074 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3cccc(S(=O)(=O)N(C)C(C)C)c3)sc2C)cc1 29168882 NBQWQZHLWACRNT-UHFFFAOYSA-N 459.593 4.408 0 40 JIAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)[C@H](C)CC)nnc23)cc1 32899308 DDXOYAFBNLJSHT-CQSZACIVSA-N 454.914 4.175 0 40 JIAB CCc1ccccc1NC(=O)CSc1nccc(N2CCN(c3ccccc3OC)CC2)n1 33309887 LRJNYLMCAUQEHA-UHFFFAOYSA-N 463.607 4.105 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3nc4c(s3)CN(C)CC4)[C@@H]2c2cccs2)cc1 34868591 LLLHCPIGCODPSN-HRAATJIYSA-N 452.605 4.234 0 40 JIAB COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccccc2)cc1 35598303 IPFJFXKPMCWFLR-QHCPKHFHSA-N 469.559 4.080 0 40 JIAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)n3c2nc2ccccc23)cc1 39964041 IQNIGVZODSMGSS-QHCPKHFHSA-N 458.493 4.343 0 40 JIAB COc1ccc(C(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)cc1S(=O)(=O)NC(C)C 40135085 CGBYBBWSLUCDIN-UHFFFAOYSA-N 491.997 4.196 0 40 JIAB Cc1cc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ccccc32)ccc1Br 51357918 RQBYTEXAUFJXNJ-UHFFFAOYSA-N 496.336 4.060 0 40 JIAB COc1cc(NC(=O)CN2CCC[C@H]2[C@@H]2CCCN2Cc2ccccc2)c(OC)cc1Cl 71792463 HEAOYAYVMKWMSK-VXKWHMMOSA-N 458.002 4.425 0 40 JIAB COC(=O)c1nc(NC(=O)CC[C@H]2NC(=O)c3ccccc3N=C2O)sc1-c1ccccc1Cl 79478474 DIVVICQHHKFEJA-MRXNPFEDSA-N 498.948 4.369 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n(CC)c12 100820383 NSLATZADDVAZRH-IZHYLOQSSA-N 487.647 4.283 0 40 JIAB O=C1N/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1c1cccc(Cl)c1 101530221 UBKZODUANLNZPX-WLRTZDKTSA-N 475.069 4.401 0 40 JIAB CC(=O)Nc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102763996 BCRALWJTFKMIOT-XPWALMASSA-N 461.905 4.350 0 40 JIAB O=C(CCN1CCOCC1)Nc1cc(NC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)ccc1F 103244441 TWPMMWQNTKNAEF-WADIDORASA-N 463.981 4.003 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)[C@H]1CCCN(c2ccccn2)C1 109042590 AWCWHYUKWJZNHC-SIKLNZKXSA-N 492.963 4.466 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222769288 GEAPWMSFRNFTAZ-CQSZACIVSA-N 453.366 4.107 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 222869901 XGJYAKZAKHYCOE-AREMUKBSSA-N 460.574 4.240 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3cccc4ccccc34)Oc3ccccc32)cc1 222875246 ASHHWHNQXSHPTN-SANMLTNESA-N 488.565 4.121 0 40 JIAB CCC(=O)N(Cc1ccc(F)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223195512 ZMGWRHKNLSRQLS-QHCPKHFHSA-N 462.521 4.221 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1 223235813 FUZMETBQPYYPHE-UHFFFAOYSA-N 456.659 4.088 0 40 JIAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(OC)cc2)C(C)=O)cc1 223259675 ZYMNIVUJZQWTAD-MHZLTWQESA-N 460.574 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cc(C(C)C)c(OC)cc3C)CC2)cc1 223388696 SMLCHNGXDBIDLO-LJQANCHMSA-N 488.650 4.414 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1 223420019 RRLZSJBGOVLZET-FQEVSTJZSA-N 479.440 4.244 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223745286 KZSYPBCPWJFXTK-XZOQPEGZSA-N 479.558 4.054 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 223996120 RTXMPWFQOAWAMR-CQSZACIVSA-N 483.790 4.043 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c(C)c1 224194999 ZDGHNCMEAHTYGB-UHFFFAOYSA-N 499.608 4.064 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2Cl)cc1CN(C)S(=O)(=O)c1ccccc1 224766305 GQZAOGNCQKGGBU-UHFFFAOYSA-N 458.967 4.099 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)c1 224828469 KPFQOZUAIFONJJ-RPWUZVMVSA-N 457.559 4.462 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c1 224880084 GOTNCIUWTCBDDR-UHFFFAOYSA-N 456.486 4.074 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3ccc(C)cc32)cc1 224925768 OKBZUVDBAJJBQV-SANMLTNESA-N 491.613 4.499 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)o2)cc1Cl 225232499 GHBIREDKJAEKPZ-LEWJYISDSA-N 456.955 4.398 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 225385305 UDNJKDOEZDGWCX-ZWKOTPCHSA-N 465.025 4.345 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(C)cc1 225617984 ZFCGIEKWTHOQEC-XMMPIXPASA-N 450.966 4.413 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225862503 NREPXXXTOZRKNK-KXBFYZLASA-N 469.003 4.088 0 40 JIAB Cn1ccnc1-c1cncc([C@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257215063 COMZTXBXPYRGRW-FQEVSTJZSA-N 456.525 4.022 0 40 JIAB COc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(C(=O)CCCc2cn[nH]c2)CC3)c1 257270683 MVFSWWGCFLXFGF-SANMLTNESA-N 486.616 4.176 0 40 JIAB COCC(=O)N1CCC(C)(C(=O)N2CCC[C@@H](c3cccc(Oc4ccc(C)cc4)n3)C2)CC1 257291848 QIWIKPVJVYSCMT-OAQYLSRUSA-N 465.594 4.163 0 40 JIAB CC[C@@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1 257317577 VKIZJKOIYUOMMO-NAKRPHOHSA-N 464.606 4.117 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@@H]21 257340728 ZHIBOXHOMVBRJY-HIGZBPRKSA-N 459.546 4.169 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 408587614 SKSXZGYAOFCULO-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccc(F)cc2)cc1 408609403 NFNWXNARKKCFKX-NRFANRHFSA-N 468.594 4.463 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(C)c3)CC2=O)cc1 408614778 HWHANLQNDDKONA-NRFANRHFSA-N 471.557 4.315 0 40 JIAB CCOc1cc(C(=O)O)cc(I)c1OCC(=O)Nc1ccc(Cl)cc1 408636326 OIPPWKXUAZYDJY-UHFFFAOYSA-N 475.666 4.059 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)CC1=O 408637905 ATIDUHIPZRZDIG-FEWCVYDTSA-N 474.557 4.133 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)NC2CCCCC2)cc(C)c1Br 408645878 MEIZUDHUURERLS-UHFFFAOYSA-N 453.377 4.167 0 40 JIAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)NCCc1ccccc1 408713511 DMYSSVCVAOAGCE-UHFFFAOYSA-N 493.412 4.453 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 409352365 VMAODVJIMFLCIB-UHFFFAOYSA-N 464.378 4.342 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)c1cccnc1N1CCOCC1 520635537 APMINYHJNGMNEV-UHFFFAOYSA-N 459.575 4.105 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2Cc2cccc(c2)C1 643579565 AHSYTDGXVWGPRS-UHFFFAOYSA-N 493.692 4.311 0 40 JIAB Cc1ccccc1CN1CCC2(CCCCCNC(=O)c3ccccc3OC[C@H](C)NC2=O)CC1 643581314 KLAJXZPDAZKBLP-QHCPKHFHSA-N 477.649 4.465 0 40 JIAB C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1OCCN(C)C 1911936317 BPMZUKYFIDPLEA-UHFFFAOYSA-N 486.576 4.452 0 40 JIAB CC(=O)N1CCC2(CCCCN(Cc3cccc(C)n3)CCOc3ccccc3C(=O)N(C)C2)CC1 2037978517 ZVZBHEAITZSKJS-UHFFFAOYSA-N 492.664 4.156 0 40 JIAB Cc1cc(C)cc(N2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)c1 644514 QEWCZVFZYZYFLE-UHFFFAOYSA-N 488.245 4.339 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccc(C)cc3)cc2c1 918540 LBQXGIVQAGCPFS-UHFFFAOYSA-N 463.559 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1 922222 MYZUQMJLMMNTMO-UHFFFAOYSA-N 480.999 4.151 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)cc2c1 1372961 FSQAEAUIEJVOJO-UHFFFAOYSA-N 460.557 4.209 0 40 JIAB COC(=O)c1cc(-c2c[nH]cc2C(=O)OCc2ccccc2)cn1S(=O)(=O)c1ccc(C)cc1 1647566 QKVKUVRBAUWJGI-UHFFFAOYSA-N 478.526 4.172 0 40 JIAB COC(=O)c1c(NC(=O)[C@]2(C)CC2(Br)Br)sc2c1CCCC2 2091376 RZJGUNMYSJTXQD-AWEZNQCLSA-N 451.180 4.248 0 40 JIAB O=C1OCc2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Cl)cc3)ccc21 2286111 UQWFIPBHZVVWNR-UHFFFAOYSA-N 466.906 4.498 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(-c3cc(OC)ccc3OC)c3nc4ccccc4nc23)cc1 2373619 AKRUGRKRDVGLSP-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1 3559342 PCJXGPGRAULQFR-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2ccccc2F)C(C(=O)Nc2cccnc2)=C(C)N3)c1 8589963 DQZYKTGPQQDNJS-QHCPKHFHSA-N 486.507 4.424 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc23)c1 8595718 HVQCLRYQQWEJIV-AREMUKBSSA-N 493.535 4.500 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2cccc(Br)c2)n1 8687967 GRBARLDHCQPPHE-UHFFFAOYSA-N 459.373 4.140 0 40 JIAB CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)C1CCCCC1 8935755 FWQSIXWPRZJXSH-KRWDZBQOSA-N 475.680 4.399 0 40 JIAB Cc1cc(=O)oc2c3c(cc(OCC(=O)NC4CCN(Cc5ccccc5)CC4)c12)OC(C)(C)CC3 8971211 ZXYDZMCYGIOPHW-UHFFFAOYSA-N 490.600 4.365 0 40 JIAB biogenic CC(=O)[C@H]1[C@@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9089959 ZKYGSPSZRQWGMK-QTZVNIFKSA-N 458.901 4.495 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)Cc1ccc(OC)c(OC)c1 9120532 QZFZHLLUCJEMKD-UHFFFAOYSA-N 489.571 4.395 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)ccc1OCC(C)C 9223237 OMDLVRPQLJYKHG-UHFFFAOYSA-N 472.563 4.444 0 40 JIAB CC(=O)[C@@H]1[C@@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 9291195 MGFLACISZZXVIX-ZGXDEKTJSA-N 458.514 4.449 0 40 JIAB COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9319993 TXWUDGQMWRWINR-XMMPIXPASA-N 489.597 4.231 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1C)c1ccc(C)c(C)c1 9320719 ZUOYSZZMCJYJFC-UHFFFAOYSA-N 472.588 4.294 0 40 JIAB CC(C)c1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1 9409304 KITUFBWVXRTBTJ-UHFFFAOYSA-N 450.520 4.328 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3ccc(Cl)cc3)c2)cc1 9444328 SWIBLJWZHMTQOG-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)CN3CCCCC3)cc12 9445788 SXMMRJILNBBTNA-JOCHJYFZSA-N 450.579 4.400 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc1 9599732 ALMVYMAYOHXUFK-QGZVFWFLSA-N 489.663 4.192 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1ccc2c(c1)CCC2 9712570 YLTXTRXVWTWGCR-NRFANRHFSA-N 452.555 4.483 0 40 JIAB CCCCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2cc(S(N)(=O)=O)ccc21 9716063 NUJXXDPCIQRRQK-UHFFFAOYSA-N 467.016 4.176 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1C 9973856 DRVQONCGVFHUBU-CQSZACIVSA-N 457.379 4.350 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)CC1 10218170 CLQANZRVRBHTOM-IBGZPJMESA-N 468.575 4.177 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c(C)c1 10272430 RLEDGBKRGAAOLO-AREMUKBSSA-N 475.545 4.361 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)c1 10330377 XXRSOGGKDNHTGA-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)c(C)c2)S(C)(=O)=O)cc1Cl 10366349 NQDNYUVEPKJCBR-LBPRGKRZSA-N 475.792 4.213 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccccc1 10449054 UQUUFZYVAGWDTL-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)no1 12136467 VZYRXAFWKVTFRL-OAHLLOKOSA-N 460.991 4.322 0 40 JIAB S=c1n(CN2CCN(c3cnccn3)CC2)nc(-c2ccc(Cl)cc2)n1-c1ccccc1 12549022 XWUIRNKIIYJZJX-UHFFFAOYSA-N 463.998 4.293 0 40 JIAB NC(=O)[C@H]1CN(CC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)c2ccccc2O1 12585924 UTOGZIIGDAPPRU-HXUWFJFHSA-N 453.951 4.183 0 40 JIAB CCOC(=O)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)cc1 12644484 ZKUZUIOVOKHQLK-UHFFFAOYSA-N 474.561 4.241 0 40 JIAB COc1ccc(-c2noc(CN(C(=O)c3occc3Br)C(C)C)n2)cc1OC 12654888 XTJKNKXNSVCTKP-UHFFFAOYSA-N 450.289 4.160 0 40 JIAB O=C(Nc1ccc(I)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12872954 NABFVGRGEJTJMZ-UHFFFAOYSA-N 473.314 4.370 0 40 JIAB COc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1 12916606 RHFZQWFOKGVVFE-UHFFFAOYSA-N 456.589 4.275 0 40 JIAB COc1ccc([C@@H]2[C@H](O)C(c3c[nH]c4ccccc34)=NN2C(=O)CN[C@@H](C)c2cccs2)cc1 12932641 NHVDFVQMDKPIRJ-NJLJEXEUSA-N 474.586 4.237 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1 12934643 CWQISVPRBJJDHX-CQSZACIVSA-N 478.961 4.257 0 40 JIAB CCOc1ccc(CCNC(=O)COc2cc3ccccc3cc2C(=O)OC)cc1OCC 12995428 WFBBQSWBXQFKIG-UHFFFAOYSA-N 451.519 4.162 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(-c3cccs3)n2C[C@H]2CCCO2)c1C 13121206 XQMBLPLAEGNVIF-HUUCEWRRSA-N 474.608 4.281 0 40 JIAB CC[C@@H](C)N(C(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 13128048 LZZZPGLHGDSMHW-MJGOQNOKSA-N 499.585 4.087 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)cc2)C1 13150088 JUXXVSVTYFRIRU-HOTGVXAUSA-N 498.523 4.168 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C 13955865 MCEOFVWJYSCFFG-WMLDXEAASA-N 483.560 4.285 0 40 JIAB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CCN(Cc2ccccc2)CC1 14796373 HDMHNAYJGCWNFZ-NYKZCTJWSA-N 451.655 4.124 0 40 JIAB CCOC(=O)c1sc(=S)c2c(C(=O)OCC)c(C(=O)OCC)sc2c1C(=O)OCC 15084450 PJZQFTAXLNFKSF-UHFFFAOYSA-N 472.562 4.399 0 40 JIAB COc1ccc([C@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(Cl)cc2)cc1 15412525 NKPKNVYXJWAQAZ-DEOSSOPVSA-N 466.921 4.487 0 40 JIAB COc1ccc([C@H]2C(=O)N(c3ccc(OC)cc3OC)CC(=O)N2c2ccc(Cl)cc2)cc1 15412650 IJWCJJVOUPEUJI-DEOSSOPVSA-N 466.921 4.487 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 15589290 MOBCYDZGDJFTFB-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NCc4ccccc4)nc32)cc1 17052330 NBPJJOSOHOPVMO-UHFFFAOYSA-N 468.629 4.232 0 40 JIAB Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1C 17052569 WQCLUXKAKROBNK-RUZDIDTESA-N 457.574 4.325 0 40 JIAB COc1cc(Cl)c(C)cc1-n1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2ccccc2c1=O 18067631 UMJRNJFANJNHCJ-IYBDPMFKSA-N 488.009 4.084 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19569238 JGQJOYVKSBRRMS-MHZLTWQESA-N 476.584 4.327 0 40 JIAB O=C(C(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1c[nH]c2ccccc12 19908408 DVJOMZIZSGRQFR-UHFFFAOYSA-N 450.848 4.157 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 20450356 ZJKCQWGBJDXERH-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)cc1 20486274 NXYQEEDRLHXVHU-ZRZAMGCNSA-N 458.558 4.495 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc2sc3ccccc3n12 20851816 HKRAZJUGSWZRAF-UHFFFAOYSA-N 462.578 4.233 0 40 JIAB COc1cccc(-n2cc(C(=O)OCc3ccc(N4CCCC4=O)cc3)c3ccccc3c2=O)c1 21359840 UEJZRZVRZLTGRM-UHFFFAOYSA-N 468.509 4.483 0 40 JIAB COc1cc(OC)cc([C@@H](NC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c2nccn2C)c1 22470567 LTESORBRGBSUII-TYBKAHOSSA-N 471.561 4.159 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)cc1 22517998 CAYRABICTQNBRN-GOSISDBHSA-N 468.575 4.410 0 40 JIAB CC(=O)N(c1nnc(S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)s1)C1CC1 22520996 ZWYVSJVXMHAGDL-VIFPVBQESA-N 459.578 4.465 0 40 JIAB CCOC(=O)C1=C(C)N[C@H]2S/C(=C\c3cccnc3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22755172 JWLAVIQTIYOJMB-KSMVKLGHSA-N 495.601 4.259 0 40 JIAB CCc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccc(C(C)=O)cc4)CC3)cs2)cc1 23956822 KUOLPNYVFASYFF-UHFFFAOYSA-N 469.632 4.082 0 40 JIAB COCCn1c(SC[C@@H](O)COCc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21 24828811 YFOXJPZRTMKVNV-KRWDZBQOSA-N 466.987 4.023 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(C)n3C)c2)cc1 25318899 CMXPQFQHTZMJMU-UHFFFAOYSA-N 461.971 4.116 0 40 JIAB CCOc1cc(C(=O)N2CCN(C(=O)c3ccc(CC)cc3)CC2)ccc1OCc1ccncc1 25470183 JMXHQJTZKYNOIP-UHFFFAOYSA-N 473.573 4.220 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1ccccc1Br 32126211 WMEGFSJUKQZIJA-UHFFFAOYSA-N 487.408 4.359 0 40 JIAB O=C(OCc1ccc(C(=O)N2CCCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32910568 MEMSTJKFQOVOMV-OAQYLSRUSA-N 454.954 4.172 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287507 QYPZWOMGVROTPL-UHFFFAOYSA-N 450.564 4.264 0 40 JIAB CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 33850220 AMXCIRVTCFJCCV-NDENLUEZSA-N 486.977 4.369 0 40 JIAB Cc1c(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c(=O)n(-c2ccccc2)n1C 35338672 OYLXJWQFHVXAKJ-HSZRJFAPSA-N 464.616 4.194 0 40 JIAB Cc1cc2nc(COc3ccc(NC(=O)c4cccc(Br)c4)cc3)cc(=O)n2o1 35378597 WYBZXQOYYLOMMW-UHFFFAOYSA-N 454.280 4.190 0 40 JIAB Cc1nc2c(C(=O)N[C@H](C)c3ccccc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 35682950 RDEWWUMOEWNCFV-UTKZUKDTSA-N 474.586 4.257 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 39986484 FWFLPCHUGDSEBD-UHFFFAOYSA-N 479.813 4.373 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2cccnc2Oc2ccccc2)ccc1Br 40087999 CSEHEIBBVYMIGJ-UHFFFAOYSA-N 476.352 4.139 0 40 JIAB O=C(COc1ccc2ccccc2c1)Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O 40396650 CWWRZYZNDIXYTL-UHFFFAOYSA-N 479.471 4.153 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3cccc(C)c3)n2)c1 41104916 IRIZIHCFWBADPJ-FQEVSTJZSA-N 490.585 4.336 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)ccc1Cl 44904264 OUNLGNLTYRVVDQ-LJQANCHMSA-N 493.025 4.130 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 44974761 VFXMKWXULUQSHO-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB CCOc1ccc(-c2csc3c(=O)[nH]c(N4CCN(c5ccccn5)CC4)nc23)cc1OCC 48989287 LHJRONQESADMQK-UHFFFAOYSA-N 477.590 4.171 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2SC[C@@H]2CCCO2)CC1)Nc1ccccc1Cl 57292071 JGBIFIANUPFKOE-SFHVURJKSA-N 474.026 4.008 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(C)ccc3C)n(Cc3cccc(OC)c3)c(=O)c21 64817434 NKSFPCVZPBXOQK-UHFFFAOYSA-N 491.617 4.326 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985692 ODNRKYQRGXRDDD-QFIPXVFZSA-N 472.950 4.334 0 40 JIAB Cc1cccc(N(C)C(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)c1 67289329 QQZBRUYOQFMRLN-UHFFFAOYSA-N 479.334 4.299 0 40 JIAB Cc1nn(C)c(Cl)c1/C=C/C(=O)NCc1cccc(NC(=O)/C=C/c2c(C)nn(C)c2Cl)c1 68833850 YKIZGIPSOIRBPZ-GFULKKFKSA-N 487.391 4.059 0 40 JIAB CN(CC(=O)Nc1ccccc1SC[C@H]1CC1(Cl)Cl)S(=O)(=O)c1ccccc1 83858931 WVGQYBLWHVBQLK-CQSZACIVSA-N 459.420 4.232 0 40 JIAB O=C(/C(=C\c1ccco1)n1nnnc1-c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 96032388 RXEPVAMSLJXCHI-OQKWZONESA-N 494.477 4.299 0 40 JIAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4C[C@H]5CC[C@H](C4)N5C)cc3n2)s1 102004596 RASUMYLYZWJACP-ZIAGYGMSSA-N 463.529 4.394 0 40 JIAB CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)Nc1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 103461881 GIGLQGALMIHAOR-BXXSPATCSA-N 463.965 4.354 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1 111470010 ROCNSSNMLIIKND-LMTOTAIGSA-N 498.579 4.383 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 113966316 ROCPGPZTJDUIIN-UHFFFAOYSA-N 452.576 4.208 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc(OC)c1OC 205658678 BRYKFDYARWPISA-NGYBGAFCSA-N 463.895 4.331 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccco2)S(C)(=O)=O)c1C 222843943 SBSANZFWOADEQM-UHFFFAOYSA-N 483.590 4.011 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NCCc2ccccc2)cc1 222960182 MQLWNIIQUPAUMJ-OAQYLSRUSA-N 490.600 4.031 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 223120079 OJPYRVZCTUXHIC-KRWDZBQOSA-N 461.400 4.202 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O 223431823 VVYISNAFOCLCOQ-IRXDYDNUSA-N 453.004 4.306 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223509028 WSMYKXRQLUXABL-DHIUTWEWSA-N 455.543 4.138 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223595119 RRNJVNCNPONIJO-DNVCBOLYSA-N 469.003 4.088 0 40 JIAB O=C(NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224028605 IPJYZIKNKXRNAC-UHFFFAOYSA-N 471.406 4.367 0 40 JIAB Cc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccccc3Cl)s1)CC(C)(C)O2 224167082 HSTDGILTXUSREZ-MRXNPFEDSA-N 493.010 4.333 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224667057 CCJVDZKBAVLDTA-IBGZPJMESA-N 478.058 4.105 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1c(F)cccc1F 224887973 UDKJQBVVFZTQKW-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(N2CCCC2)cc1)S(C)(=O)=O 224933249 WNNJRWIAEPFBPJ-UHFFFAOYSA-N 450.004 4.434 0 40 JIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)COC)cc2)c1C 225212063 XACWJQZEBBEWOL-RPWUZVMVSA-N 463.607 4.282 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H]3COc4ccccc4O3)ccc2Cl)cc1 225251536 BFKSSXPZMOMDPD-SFHVURJKSA-N 472.950 4.019 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c2ccccc2O1 225543836 VCKCFQFYGNONID-HXUWFJFHSA-N 460.596 4.194 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225553653 FHHWRFJHKXBNPL-DYESRHJHSA-N 477.026 4.468 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 225709303 UBTYQGJXZRXOHL-QGZVFWFLSA-N 489.410 4.300 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 225877080 CWQJCAVCMGDZSB-CQSZACIVSA-N 493.076 4.132 0 40 JIAB COc1ccc(N(CC(=O)N(C)Cc2ccccc2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056651 UCGUGTQFCSECQK-UHFFFAOYSA-N 486.565 4.005 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)cn1 257245840 IRHHLEVSCZBGKD-OAQYLSRUSA-N 454.530 4.457 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CC[C@]3(CN(Cc4ccccc4)C(=O)O3)C2)c1 257249259 JHMWQBLQSFQERZ-AREMUKBSSA-N 458.518 4.071 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@@H]3C[C@@H]21 257258607 KUTAELXBWMZJLI-GIALRWNJSA-N 473.573 4.417 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1 260796197 YVUSYYGTMDXIDD-SFHVURJKSA-N 472.994 4.464 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H]3CC(C)(C)Oc4cc(C)ccc43)C2)cc1 260907948 UUOPGZUCZZRXHI-KNQAVFIVSA-N 456.608 4.123 0 40 JIAB O=C(Nc1cc2nc(O)[nH]c2cc1N1CCCCC1)c1ccccc1I 408526550 BLPWOHNXNORNSL-UHFFFAOYSA-N 462.291 4.116 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408559866 WUYOLDJSIOJXSP-UHFFFAOYSA-N 473.378 4.194 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 408617770 JMKWZAHBQKAFIP-UHFFFAOYSA-N 497.411 4.119 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408646757 WGTNFLRCBICSNI-HNNXBMFYSA-N 490.899 4.108 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)c3)C(=O)[C@@H]21 408669316 VVAOOVAOXSBGRD-IUEYZOOKSA-N 478.932 4.146 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(NC(C)=O)c3)c(C)c2)cc1 408674665 DXHZAXAGEMNKPI-UHFFFAOYSA-N 497.573 4.170 0 40 JIAB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1 409032092 ITXMJINRQAOHFY-YJADQXIJSA-N 497.016 4.239 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 409100054 PKQKSQHZKVMURQ-UHFFFAOYSA-N 466.792 4.422 0 40 JIAB CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409124448 AGNBCANMXGGCCF-ZWKOTPCHSA-N 451.596 4.067 0 40 JIAB CCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 409200297 RFXNWNKNVCEHDO-UHFFFAOYSA-N 494.238 4.473 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 409229648 SIQMYGQROCWQGJ-HSZRJFAPSA-N 491.657 4.003 0 40 JIAB CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409330766 LXDUDUBWFPJFKM-CQSZACIVSA-N 458.971 4.426 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)n2C)c1 409353783 RKXUCYACJSUQPX-UHFFFAOYSA-N 468.579 4.309 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)ccc1OC(C)=O 409374213 KVGQVTJCYSYTPE-JAIQZWGSSA-N 468.531 4.221 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1nn[nH]n1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1 618488199 NLHAOTKXXDVIBT-VWLOTQADSA-N 486.539 4.179 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)N1CCC[C@@H](N2CCOCC2)CC1 622580221 KBNZUAVBPZPNTB-QGZVFWFLSA-N 452.382 4.294 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)COc3ccccc3F)C2)C1=O 643561205 BQDNBFZHIHYFCU-MHZLTWQESA-N 468.569 4.077 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)NC3CCOCC3)cc2Cc2cccc(c2)C1 643579655 HJGCRGAWWKQKED-UHFFFAOYSA-N 480.649 4.443 0 40 JIAB C[C@H](OC(=O)C(C)(CO)CO)C(=O)Oc1cc(Cl)ccc1Cc1ccc(Cl)cc1Cl 2060989291 KNMJDDRZNURSRG-LBPRGKRZSA-N 475.752 4.066 0 40 JIAB Cc1ccccc1C(=O)N[C@H](Nc1c(C)n(C)n(-c2ccccc2)c1=O)C(Cl)(Cl)Cl 872932 LBTJNTCYIVGEGY-FQEVSTJZSA-N 467.784 4.331 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cccc3c(S(=O)(=O)N4CCC[C@H](C)[C@H]4C)cccc23)[C@H]1C 1089560 PADXEBZWMAZOEB-LWYYNNOASA-N 478.680 4.458 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3cccs3)C3CC3)CC2)cc1Cl 1357730 LEQGQJJEGXFXQZ-UHFFFAOYSA-N 469.028 4.002 0 40 JIAB CC[C@@](C)(C(=O)Nc1ccc(OC)cc1)N(Cc1cccnc1)C(=O)CSc1nc(C)cc(C)n1 1405469 XSIWYGZXSFIZDU-SANMLTNESA-N 493.633 4.425 0 40 JIAB C[C@H](C(=O)N[C@@H](c1ccccc1)c1ccccc1Br)N1C(=O)c2ccccc2C1=O 2206265 WHXIHKIRSHMIJD-VFNWGFHPSA-N 463.331 4.339 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)Nc3nc(-c4ccccc4)cs3)nc2c1 3221809 RMYLLAAPCLUBST-UHFFFAOYSA-N 459.574 4.476 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3262482 QDSFKNYOISXYOI-UHFFFAOYSA-N 459.999 4.359 0 40 JIAB CCOc1ccc2nc(NC(=O)COCC(=O)Nc3nc4ccc(OCC)cc4s3)sc2c1 3265131 DGMNODIJFWEKAE-UHFFFAOYSA-N 486.575 4.297 0 40 JIAB Cc1sc2nc(SCCN3C(=O)c4ccccc4C3=O)n(-c3ccccc3)c(=O)c2c1C 3267418 ZFJYHOLUYCASFL-UHFFFAOYSA-N 461.568 4.452 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccncc1 3268964 AAVFYSLNHSTTFH-UHFFFAOYSA-N 476.400 4.260 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1Cl 3366026 CJXLRHUGEUNEAM-SFHVURJKSA-N 467.349 4.328 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2N)cc1 3387396 GEVINQQBOFABSI-UHFFFAOYSA-N 491.417 4.436 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccncc1 3407030 VWSARJMSEXSKIN-UHFFFAOYSA-N 486.601 4.102 0 40 JIAB Cc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 3578921 LFWMEZGKFKCPMW-UHFFFAOYSA-N 452.454 4.436 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 4093571 IKZGLWSMXOBACM-UHFFFAOYSA-N 450.583 4.208 0 40 JIAB Cc1ccc(S(=O)(=O)N(C[C@H](O)Cn2nc(C)cc2C)c2cc(Cl)ccc2Cl)cc1 6189168 QODIONNDVVUBNH-GOSISDBHSA-N 468.406 4.372 0 40 JIAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 8605343 HUAIDPQKNJTJQT-UHFFFAOYSA-N 474.579 4.160 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)ncc2S1(=O)=O 8673259 YBIPPWNHSNIOFV-UHFFFAOYSA-N 474.995 4.365 0 40 JIAB aggregator CCOC(=O)C1=C(CSc2nnc(Nc3ccc(C)cc3C)s2)NC(=O)N[C@H]1c1ccco1 8755938 KIURVSJZKLQHDV-SFHVURJKSA-N 485.591 4.455 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2cc(Cl)ccc2O3)cc1 8961360 AWBCZVACWXJIPK-UHFFFAOYSA-N 457.895 4.457 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]4[C@H](c5ccc(F)cc5)c5sc(=O)[nH]c5S[C@@H]43)[C@H]2C(=O)N1c1ccccc1 9041742 XYZBWZHTRKBXFK-OTMHUNNKSA-N 478.570 4.253 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 9055656 WSUWPRBUNUCKKC-UHFFFAOYSA-N 493.313 4.354 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 9064590 SOZWYKJRVSEZDE-UHFFFAOYSA-N 459.321 4.436 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccc(Cl)cc2)N2N=Cc4ccccc4[C@@H]32)cc1 9166701 BFEJISZMPJSCAR-KIHHCIJBSA-N 469.928 4.410 0 40 JIAB aggregator COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC(=O)c2ccccc2)ccc1C 9203405 RYPRVDMIZXOXIU-UHFFFAOYSA-N 452.532 4.406 0 40 JIAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 9262093 ZFXQEUYQOXLTED-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9328888 ABWNENNNKBZXAD-CABCVRRESA-N 471.558 4.056 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1OC 9335090 QAOJFAWEIYAOAW-UHFFFAOYSA-N 481.556 4.205 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(-c2cccc(C)c2)n1C 9390446 PZOMPNNXFYABEV-UHFFFAOYSA-N 450.520 4.444 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(Cl)cccc2Cl)CC1 9427076 NYBZNWRPPGJMNY-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCC[C@@H]2c2cccn2C)c1C(=O)N1CCOCC1 9512297 KVGFREUHVMAIAZ-JOCHJYFZSA-N 492.645 4.310 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccco3)nnc2-c2cccc(C)c2)cc1 9584847 NNAIMDJFFMTXEP-UHFFFAOYSA-N 491.573 4.353 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CC(=O)Nc5ccccc54)o3)cc2C1 9727978 WUNPSNADJRQZEZ-QWHCGFSZSA-N 454.577 4.389 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccccc2)cc1 9729305 QOOMVLFHIHIKOM-AREMUKBSSA-N 491.613 4.030 0 40 JIAB COc1cc2nc(N3CCN(C4CCCCC4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC 9831138 YVISHQRODAYHSE-UHFFFAOYSA-N 472.593 4.416 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(C)ccc32)cc1 9856913 ORPNNWRVTBJMGG-UHFFFAOYSA-N 460.555 4.398 0 40 JIAB O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)c1cc(-c2ccccn2)nc2ccccc12 9896757 MMPMXFWAWJZFSY-UHFFFAOYSA-N 492.626 4.463 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccnc2)cc1 9934094 VLKKMMBHRHRMKH-QHCPKHFHSA-N 458.518 4.155 0 40 JIAB O=C(Cn1c(=O)n(C2CCCCC2)c(=O)c2cc(Br)ccc21)Nc1ccc(F)cc1 9935606 ANOPDVRSXNIRIW-UHFFFAOYSA-N 474.330 4.209 0 40 JIAB Cc1cc(C)cc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 10272492 KQRKQNUOMXTGTC-SANMLTNESA-N 475.545 4.361 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 10295691 OIVBXDSJEAKEJA-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)CC2)cc1 10528580 UWYSDWYPILFFRA-UHFFFAOYSA-N 490.585 4.278 0 40 JIAB C[C@@H](C(=O)Nc1cccc(Cl)c1Cl)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 11069624 MKJJUURQMUATBA-KBPBESRZSA-N 463.365 4.016 0 40 JIAB COc1cccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)c1 11726632 BPRXRLJZOHCBJD-OAHLLOKOSA-N 453.589 4.068 0 40 JIAB CCc1c(C)sc2nc(SC[C@@H](O)COc3ccccc3)n(C[C@H]3CCCO3)c(=O)c12 11772828 KUDRHBCAJHLJML-FUHWJXTLSA-N 460.621 4.040 0 40 JIAB Cc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)n(-c2nc(-c3ccccc3)cs2)n1 12441789 YJFFSJFAOIEBAC-KRWDZBQOSA-N 461.522 4.435 0 40 JIAB Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1Cc1ccc(F)cc1 12533098 TYNOOEWQWSXKAH-UHFFFAOYSA-N 487.622 4.447 0 40 JIAB CC(=O)Nc1c(C)cc(C)c(C(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 12559534 AHLYGUVTYUDULS-UHFFFAOYSA-N 461.440 4.365 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(CCOc2ccc(Cl)cc2)CC1 12567009 RMBGKESWRSYQKU-UHFFFAOYSA-N 456.949 4.118 0 40 JIAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4cccc(OC)c4)C(=O)N32)cc1 12661799 VTLYJQOBPFOPKG-UKILVPOCSA-N 481.508 4.446 0 40 JIAB biogenic Cc1ccc([C@@H](NCC(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)c2cccs2)cc1 12905760 RFNHONDNTOGJSW-MUUNZHRXSA-N 490.673 4.135 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(F)cc2)c1 12975133 KVLPCEPJONXDLB-UHFFFAOYSA-N 461.898 4.344 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13023781 YXXSTKQCRGDIOZ-XMMPIXPASA-N 474.540 4.045 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n12 13085854 RWOMIBQVUPSWEA-ZCNNSNEGSA-N 496.681 4.357 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1cn(-c2ccccc2)nc1-c1cccnc1 13114776 OFBMLDTVZFACBQ-UHFFFAOYSA-N 465.557 4.490 0 40 JIAB CCCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(Cl)cc1Cl 13131612 RYWZDUWWBCIELX-UHFFFAOYSA-N 452.338 4.054 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714233 MGUFSLOMECQNII-INIZCTEOSA-N 492.766 4.128 0 40 JIAB CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc(Br)c1O 13915647 YSMIIHJNVQUNHY-GOSISDBHSA-N 460.328 4.128 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1 14222338 DRBVPZGOVKZPCC-UHFFFAOYSA-N 486.775 4.165 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)C(c3ccccc3)c3ccccc3)cc2)CC1 14271840 URUORDSLCNQANE-UHFFFAOYSA-N 458.631 4.474 0 40 JIAB O=C(COC(=O)c1ccc(N2CCOCC2)nc1)c1ccc(-c2ccc(Br)cc2)cc1 14803317 UUZCPFISVSDXGS-UHFFFAOYSA-N 481.346 4.387 0 40 JIAB C[C@@H](C(=O)Nc1cccc(Br)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 15030613 JATIRVNZSXGEIV-AWEZNQCLSA-N 471.321 4.402 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)N1CCCc2ccccc21 15221856 HLYLKCHNPWKJBL-QGZVFWFLSA-N 491.009 4.039 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3Cl)co2)s1 16047774 ALNFNQHLTIYXFC-UHFFFAOYSA-N 451.913 4.005 0 40 JIAB CC(=O)N1CCc2cc(NC(=O)C(=O)c3c(C)nn(-c4cccc(C(F)(F)F)c4)c3C)ccc21 16234142 QXBVHZIEHOKHGS-UHFFFAOYSA-N 470.451 4.238 0 40 JIAB COc1cc(NC(=O)CCc2csc(NC(=O)NC3CCCCC3)n2)cc(OC)c1OC 16978614 JHYSWCUDWBJWGM-UHFFFAOYSA-N 462.572 4.194 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c(OC)c1 17247848 DVURUAPOFMFWCM-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(Cc5ccco5)CC4)cc3)ccc12 17817539 TZGNMTBHGXJUHA-UHFFFAOYSA-N 458.514 4.231 0 40 JIAB CCCCn1nnnc1CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1 19297540 SQDVDUGRDJSOFG-UHFFFAOYSA-N 465.583 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1Cl 20006087 SIVIDWZKRMAWSI-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20235139 KJEZNZQFXYEFFA-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=C(Nc1cccc(Cl)c1)Nc1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cs1 20985248 WFYBZNFCANLXDC-UHFFFAOYSA-N 499.980 4.127 0 40 JIAB COc1ccc(-c2noc(CN(C(C)(C)C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1OC 22256752 IMELVCZFDVVIHI-UHFFFAOYSA-N 495.985 4.405 0 40 JIAB COc1ccccc1CN(C)C(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 22513713 VVNZBGZBJSYHKW-UHFFFAOYSA-N 459.395 4.207 0 40 JIAB COc1cc(OC)cc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3cccc(F)c3)no2)c1 23126840 NJNOCDWJBILWGF-UHFFFAOYSA-N 475.523 4.447 0 40 JIAB CC(C)Cn1c(SCC(=O)N[C@@H]2CCOc3ccccc32)nc2ccc(Cl)cc2c1=O 23200391 JLAYGEYEMBJZDZ-LJQANCHMSA-N 457.983 4.438 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1 23975773 GVZCPBPSXUEIFC-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB COc1ccc(/C=C2/CCC(C3=NCCN3[C@@H]3CC(=O)N(c4ccc(C)cc4)C3=O)=C2O)cc1 25686555 HSHWPQPTJNCWLR-VPULJAIHSA-N 457.530 4.039 0 40 JIAB C[C@@H]1CCCN(Cc2csc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)n2)C1 28682390 SMDVQWTYCSADIN-MRXNPFEDSA-N 487.651 4.109 0 40 JIAB COc1ccc(NC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 32616038 NBYQPGXVSMHLEA-MRXNPFEDSA-N 482.587 4.089 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)cc1C 32623908 WXEDTOWJUWFOGQ-UHFFFAOYSA-N 479.341 4.488 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cs1 32957469 CWQKBIQGOIAXKK-UHFFFAOYSA-N 474.542 4.149 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(-c4ccc(F)cc4)csc3c2=O)cc1 38486565 DCJSJULZWLTKEG-UHFFFAOYSA-N 451.479 4.080 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCCc4cc(F)c(F)cc43)C2=O)cc1 40139214 TZCLETIXWVOIOT-UHFFFAOYSA-N 493.510 4.188 0 40 JIAB O=C(C1CC1)N1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 40488415 FXSGHZBCSAKYBC-UHFFFAOYSA-N 489.956 4.026 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cc(-c4cccc5ccccc45)[nH]n3)CC2)c(OC)c1OC 44838761 ZVIIDFRTRBNHSP-UHFFFAOYSA-N 486.572 4.214 0 40 JIAB CCCSc1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc(C)cc2)n1 46086577 KQCKYBFBZADJEL-UHFFFAOYSA-N 451.390 4.198 0 40 JIAB CCOc1cccc(-c2noc(Cn3c(=O)n(-c4ccc(C)cc4)c(=O)c4sccc43)n2)c1 48986476 BEHKKCQZJUNDOD-UHFFFAOYSA-N 460.515 4.019 0 40 JIAB C[C@@H](N[C@H](C)c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 57315225 JYLIYMKGLDOENW-IAGOWNOFSA-N 450.004 4.192 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 59109454 OKZRDKPWJDXRRO-UHFFFAOYSA-N 459.527 4.293 0 40 JIAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3ccc4nsnc4c3)cc2s1 59294045 LYDPDHHIGHLYBD-UHFFFAOYSA-N 456.578 4.166 0 40 JIAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(SC[C@H]3CCOC3)nc2s1 62582207 MRCXKPITUVFVQN-INIZCTEOSA-N 460.621 4.409 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCc3ccc(F)c(Cl)c3)n2)cc1OC 67208062 QRVWYFWOQXJEJO-UHFFFAOYSA-N 470.888 4.331 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(F)ccc3Cl)nc(O)c2C1 67291426 DWDRBIFXPJORTQ-UHFFFAOYSA-N 488.972 4.272 0 40 JIAB CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@@H](C)C2 100215273 RHFVCISMOVJBJZ-PMPSAXMXSA-N 471.648 4.027 0 40 JIAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3ccc(O)cc3)[C@H]2C1=O 100244515 DJCFEGKCLWXEAB-FSSWDIPSSA-N 450.878 4.105 0 40 JIAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 101026105 NQPPPVRLHXBNOG-SDHSZQHLSA-N 474.513 4.241 0 40 JIAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)c1c(OC(C)=O)ccc(OC(C)=O)c12 102937478 GDIYXDWKBPKHNB-HOTGVXAUSA-N 456.105 4.111 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)cc1C 146065929 IGDWEMDZXZWBAR-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216341237 YPOUSSNZYOHYQX-GOSISDBHSA-N 454.514 4.319 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)s1 222606244 QLAVNOIDABQAMH-UHFFFAOYSA-N 489.431 4.401 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 222681309 WNBRFEFUNIJLME-UHFFFAOYSA-N 496.585 4.227 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCOc1ccc2ccccc2c1 223584211 SNAMZWSFCUIWLZ-UHFFFAOYSA-N 460.555 4.230 0 40 JIAB COc1ccc(-c2nnsc2C(=O)OCc2ccccc2I)cc1 223838329 UODBVGGTQPBMOZ-UHFFFAOYSA-N 452.273 4.175 0 40 JIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 224082317 RWWBZJOXWZFQAG-HNNXBMFYSA-N 467.791 4.077 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 224505232 ZCKQVZJUHNQERI-SFHVURJKSA-N 461.400 4.060 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 224650423 SJNWUKNIWYQPPI-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 224999776 BVLDHEOTLIXDIS-GOSISDBHSA-N 491.426 4.397 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3c(F)cccc3Cl)CC2)cc1 225477129 MYENCWQQAOBGEM-UHFFFAOYSA-N 485.046 4.238 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c2ccccc2O1 225590796 XHQSYSMGJGUREH-UTKZUKDTSA-N 478.998 4.066 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CN(Cc1ccc(Cl)cc1)S(C)(=O)=O 226060565 ZEXFCUMXBSSGCB-UHFFFAOYSA-N 459.793 4.120 0 40 JIAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4cccc(-c5cncnc5)n4)C3)n2)c1 257262679 LMJLFCOCUJSCNZ-LJQANCHMSA-N 452.518 4.449 0 40 JIAB NC(=O)CC1(COc2ccc(Cl)cc2)CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1 257319433 VSNHQQOBKWYDBT-UHFFFAOYSA-N 491.824 4.372 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)sc2c1CCCC2 408545037 NYBOZPOPTVKEHF-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=O)c3ccccc3I)nn12 408573070 LOKTUBYWFCGCPZ-UHFFFAOYSA-N 461.288 4.018 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408597630 ZREHVRSKRZSEJK-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 408605194 XKDMXUYNFGCZJX-LZYBPNLTSA-N 456.358 4.472 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1Br 408611540 XKCRYZFRYDHAGZ-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@H]2C1 408662883 MWSUGYMDEGFWNZ-DJDZNOHASA-N 480.948 4.224 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1 408706373 HNPFXBAAQACSBQ-INIZCTEOSA-N 458.511 4.350 0 40 JIAB NC(=O)C1CCN(C(=S)c2cn(Cc3ccccc3F)c3ccc(Br)cc23)CC1 409205399 IDUMFCMJMSQXQE-UHFFFAOYSA-N 474.399 4.464 0 40 JIAB CCOC(=O)COc1ccc(Br)cc1/C=C1/NC(=O)N(c2ccc(Cl)cc2)C1=O 409229236 LXQFNZOBUDMQDJ-MHWRWJLKSA-N 479.714 4.142 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CSCc3ccc(C)cc3)n2C)cc1 409362795 SXMXODUSUTVUNV-UHFFFAOYSA-N 470.620 4.464 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 409383753 DZDVLDHCZFCQNA-UHFFFAOYSA-N 458.923 4.204 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409412079 QVZGCDLEOKZYPR-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 523276989 KPQTVQMPGANRSD-LJQANCHMSA-N 487.535 4.332 0 40 JIAB CC(=O)N[C@@](F)(Cc1ccccc1)C(=O)N1CCC(c2nc(C)cc(Nc3ncc(C)s3)n2)CC1 585263368 FUWXJQRMXGCIOG-VWLOTQADSA-N 496.612 4.044 0 40 JIAB Cc1cnn(CCOc2ccc(CN3CCC[C@@](O)(COc4ccccc4F)CC3)cc2)c1 585272975 LXGMBHCZHAMAHO-SANMLTNESA-N 453.558 4.206 0 40 JIAB Cc1ccc(CN2CCCCCc3cccc(C(=O)N(C)C4CCC4)c3OC[C@@H](O)[C@@H](O)CC2)cc1 2037978075 WSOLMCFNSPRXPF-WUFINQPMSA-N 494.676 4.339 0 40 JIAB Cc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)o1 933716 ZAGSHPMANNHYFM-GOSISDBHSA-N 480.652 4.142 0 40 JIAB O=C(Nc1nc(-c2ccc(F)cc2)cs1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1 1075217 HTRDPOXIKYIAFZ-UHFFFAOYSA-N 461.418 4.358 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374416 AIPFEFFHYROZKM-AREMUKBSSA-N 495.587 4.120 0 40 JIAB COC(=O)c1c(N[C@](NC(=O)Cc2ccccc2)(C(=O)OC)C(F)(F)F)sc2c1CCCCC2 2374058 NBUFFNIRFBQALV-JOCHJYFZSA-N 498.523 4.006 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)c1 2378784 UVFLUAUYIRXDNH-UHFFFAOYSA-N 457.865 4.071 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC 2414337 KTINBNQMDCWQHX-HSZRJFAPSA-N 451.519 4.479 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CCN1C(=O)c2ccccc2C1=O 2679229 LEJROLSLSCHSRL-UHFFFAOYSA-N 466.490 4.356 0 40 JIAB aggregator FC(F)(F)c1cccc(OCn2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n2)c1 2730668 CPHFEXWQZMDDNN-UHFFFAOYSA-N 476.422 4.382 0 40 JIAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)Nc1ccccc1F 3271655 LQPQGYXZHPCQIT-QHCPKHFHSA-N 493.922 4.483 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(=O)C3CCCCC3)c3ccccc3n2)cc1OC 3347937 YSYGEWLSIVLIFH-UHFFFAOYSA-N 476.529 4.299 0 40 JIAB O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1 3386078 VVOIEEFKPURXEC-UHFFFAOYSA-N 463.584 4.110 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2Nc2ccc(SC(F)F)cc2)cc1 3420038 RLDCGZRUKZPAFZ-UHFFFAOYSA-N 477.558 4.365 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCCC3)c2)cc1Cl 3424072 IFQGBECMTQLOTQ-UHFFFAOYSA-N 473.378 4.438 0 40 JIAB Cc1cc2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3C(F)(F)F)n2c2ccccc12 3444887 ZVMABMSDNDNOOY-UHFFFAOYSA-N 487.507 4.399 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 6141974 LPBJJTBOULVIQP-QGZVFWFLSA-N 498.532 4.322 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 8582739 WNFIBAMSQWHKEX-UHFFFAOYSA-N 480.571 4.134 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)cc1 8599917 FQNCLYFZHKEXFQ-UHFFFAOYSA-N 456.498 4.279 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1NC(C)=O 8719555 QSVVPIWDNZNHTM-LJQANCHMSA-N 469.588 4.307 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)NCCCc1ccccc1 8876312 MQJIDHWFMDIVBJ-CQUDIQMESA-N 493.673 4.315 0 40 JIAB biogenic COc1cccc(C(=O)[C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)c1 8964538 BUQFKQBAPTVJQY-YIPGRGJBSA-N 464.521 4.257 0 40 JIAB biogenic O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 9125015 SSZOJJCJKIQYDP-UHFFFAOYSA-N 464.421 4.487 0 40 JIAB COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)cc1 9170772 LEPKXCBPPIBKRB-UHFFFAOYSA-N 490.560 4.384 0 40 JIAB COc1ccc(CCN(C)C(=O)[C@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cc1OC 9361387 SWMIMTLHAASJIS-VWLOTQADSA-N 479.665 4.081 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1ccccc1 9368642 FDIHJLYDWDUSOA-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2cccnc2)ccc1N1CCCCC1 9468282 SDIGWKKVPJQKTA-UHFFFAOYSA-N 494.617 4.453 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)c1 9507415 CPGKLRRRWDNPLY-UHFFFAOYSA-N 487.603 4.254 0 40 JIAB CC(C)[C@H](NC(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1 9513864 CBOCZGCDPJMOCT-FQEVSTJZSA-N 469.529 4.119 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCC(=O)Nc2c(C)cccc2C)CC1 9591107 JUFKTHNLMWZXPG-UHFFFAOYSA-N 499.677 4.065 0 40 JIAB O=C(COC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1ccc(F)cc1F 9603584 UZCVPEDRNPXBTB-UHFFFAOYSA-N 491.494 4.032 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1I 9629236 DLZWDASGJZDFDG-UHFFFAOYSA-N 478.359 4.224 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nc2cc(S(N)(=O)=O)ccc21 9672265 XCHZOQHSLDIUPO-UHFFFAOYSA-N 496.614 4.013 0 40 JIAB CN(CC(=O)N1CCC(c2nc3ccccc3s2)CC1)S(=O)(=O)c1ccc2ccccc2c1 9712209 VTQRYMDWFKULPY-UHFFFAOYSA-N 479.627 4.476 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1 9958640 LCSROACPLSDRIM-FGZHOGPDSA-N 499.036 4.186 0 40 JIAB CCOc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccc(OC)cc3)C4=O)CC2)cc1 12152964 IMBANJCBEXMATI-UHFFFAOYSA-N 485.584 4.212 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 12269414 JKLADMJARNKTTL-XMMPIXPASA-N 482.627 4.257 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc21 12522694 ZNXWQKAOPYNRPD-MRXNPFEDSA-N 478.574 4.078 0 40 JIAB O=C(COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)N1CCN(c2ccccc2)CC1 12543016 XZWNPFAITZMXRG-RJAVSUSUSA-N 458.602 4.417 0 40 JIAB COC[C@@H](C)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCCS3 12758537 JHUUDJBDHPZZMF-CQSZACIVSA-N 475.661 4.037 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)NCCC(=O)N2CCCCCC2)cc1 12894207 LXXKSQOZGFUFKQ-HHHXNRCGSA-N 495.620 4.162 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)c(C)c1 12917852 XXRWXBKQXURDNP-UHFFFAOYSA-N 476.023 4.227 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 13031966 RIDJQHGXBCDOIC-CRAIPNDOSA-N 469.994 4.299 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)NC1CCCCCCC1 13147538 CGDMJKMHZPCQOE-UHFFFAOYSA-N 453.970 4.094 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500247 RZFFPHJVQSFXQC-JTHBVZDNSA-N 466.630 4.265 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1Cl 13680530 UAMMSROFMJZBFC-JOCHJYFZSA-N 456.951 4.385 0 40 JIAB CC[C@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716253 BAGRYYQJPRCPGW-HXUWFJFHSA-N 455.045 4.410 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 13945679 BTMGWMJVNNASJI-NDEPHWFRSA-N 483.568 4.162 0 40 JIAB CC(C)c1csc(NC(=O)c2cccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)c2)n1 14129348 KYGDCGCZVVKPER-SFHVURJKSA-N 485.635 4.331 0 40 JIAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(Cc1cccs1)[C@@H]1CCS(=O)(=O)C1 14196561 LEFPZBZHVCYTCB-OAQYLSRUSA-N 477.611 4.430 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)CC1 14276895 PTQSVJJWCNFKSQ-UHFFFAOYSA-N 486.641 4.390 0 40 JIAB Cc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 15831152 GXTUYZOOYILRNW-FQEVSTJZSA-N 453.560 4.054 0 40 JIAB C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)N(Cc3ccccc3)c3ccccc3)c(Cl)c2)C1=O 15858468 KCHUKAIEYBWBFX-KRWDZBQOSA-N 468.962 4.500 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N(Cc1ccccc1)Cc1ccccc1 16186716 DYGTVQFEYJRDFM-UHFFFAOYSA-N 472.994 4.198 0 40 JIAB COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O 16576119 USGFACOZHHYGGR-ZHHULCEESA-N 451.405 4.016 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H](C)Sc1nnc(CCC(N)=O)n1CC(C)C)oc1ccccc12 17275001 YJZZOQIBWDJBTL-HNNXBMFYSA-N 495.605 4.379 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19820364 RWHYZHVONJKVBH-DQEYMECFSA-N 485.540 4.369 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1Cl 20006010 VPWQCJRUHGOAMQ-VGSWGCGISA-N 472.994 4.116 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)cc2)Cc2ccccc2)cc1 20015547 JUROGWXFYABACX-HXUWFJFHSA-N 482.602 4.162 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc1 21156974 OWINHECCOHJJQE-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1 21915848 XURYASBLAQPWHO-UHFFFAOYSA-N 469.607 4.200 0 40 JIAB COc1cc(C(=O)NCc2ccc(C)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254329 ZBXYUVLLLDPEAA-UHFFFAOYSA-N 486.565 4.048 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22517268 OZRGHDZEODGWCK-QFIPXVFZSA-N 452.576 4.466 0 40 JIAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(Br)cc1 22716814 FNUDBOSYYIPKRD-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB COc1cccc(OCCN2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)c1 23109510 ZAGVJBKLTUSYHW-UHFFFAOYSA-N 459.550 4.045 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C(C)C)c3)c12 24549158 XHRMQZBAELCOEF-LJQANCHMSA-N 452.580 4.352 0 40 JIAB CCOc1c(Br)cc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1OC 25918514 AVRTXJJZERZONF-CQSZACIVSA-N 459.344 4.270 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)Sc2nnc(C3CC3)n2-c2cccc(NC(C)=O)c2)c1C 26135784 BXQMCYVSJSGUAM-CQSZACIVSA-N 481.578 4.198 0 40 JIAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1cc2ccccc2oc1=O)Nc1ccc(Cl)cc1 27025867 HPBHPTSDFFFPTB-OAQYLSRUSA-N 487.899 4.443 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 33936973 LQHDKOXUVPPQMJ-VWNXMTODSA-N 464.614 4.288 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 33937161 PWKVOKHXKAYGPD-IRLDBZIGSA-N 478.622 4.217 0 40 JIAB Cc1cccc(COc2ccccc2C(=O)OCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)c1 36849704 GLAWTPPUGUGPTA-QFIPXVFZSA-N 495.597 4.392 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1 38486860 MSGDJSHROGOYOU-UHFFFAOYSA-N 460.494 4.117 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(N3CCN(CCSc4ccccc4)CC3)c2c1C 40135239 JARDOHAGKVBMOR-UHFFFAOYSA-N 456.637 4.399 0 40 JIAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)N2 40390594 JIJAAKVWXCRDBB-STQMWFEESA-N 497.905 4.276 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(-c3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 41024918 QTJRHKYETCFHKH-IBGZPJMESA-N 473.982 4.197 0 40 JIAB Cc1cn2c(=O)cc(COc3ccccc3NC(=O)COc3ccccc3Cl)nc2s1 41085755 JHZWYKACNDPVJP-UHFFFAOYSA-N 455.923 4.314 0 40 JIAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccccc1Br 57327597 IAQHEKZMRFBBEL-UHFFFAOYSA-N 467.348 4.457 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491538 GXWKZOJFCKRTPQ-MRXNPFEDSA-N 467.978 4.005 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2)cc1OC 59516204 UDHLQCRQTZZEJH-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(CCN3CCOCC3)CC2)cc1 62580443 CZHJOSBWNLLFHB-UHFFFAOYSA-N 488.632 4.182 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1C1CC1)Nc1ccc2c(c1)OCCCO2 64987320 MJMXIRNDAGJTNG-UHFFFAOYSA-N 494.573 4.333 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)cc2C)c1OC 67217356 SHSBQNXFQTXAQR-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2ccc(C)cc2Br)c1C 67322183 JFMHNTDHOMCNRN-UHFFFAOYSA-N 492.761 4.210 0 40 JIAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)cc1OC 68713081 UDBKPBGJXXVPJI-VWLOTQADSA-N 451.906 4.365 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cccc(OC)c21 100820315 CJEHHUOXRRGKLZ-OQTLSSFXSA-N 473.620 4.036 0 40 JIAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)cc5)nc-4c3c2)cc1OC 101282022 RLAYAKIHPWUVHQ-UHFFFAOYSA-N 468.513 4.074 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NCCc2ccccc2)n1C 108986216 AJTWAXCAOZBDMB-AWEZNQCLSA-N 492.432 4.064 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 222826270 SFPOIFDYECVZFI-HSZRJFAPSA-N 473.573 4.141 0 40 JIAB CCOc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223200629 AHFVQSOWWHWRPN-CLJLJLNGSA-N 492.645 4.435 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 223219970 SAOSSGSLINLCRF-BWAHOGKJSA-N 459.546 4.471 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1C(C)C 223354532 ZMHKNMVWYMGWMX-MRXNPFEDSA-N 453.004 4.278 0 40 JIAB Cc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(=O)(=O)c1ccccc1 223924120 QINKDSJLFCPBJE-UHFFFAOYSA-N 462.622 4.181 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)s1 224253440 NWQMGUROWJKANZ-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB CCOC(=O)c1cc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)ccc1Cl 225724971 ZGWFSWHDHQOMSE-SFHVURJKSA-N 455.001 4.358 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225964632 YAXPUEVRQULBDK-PMACEKPBSA-N 452.672 4.478 0 40 JIAB CCN(CC(=O)Nc1cccc(-c2csc(C)n2)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 226058494 GGVBFDZSMNQWQN-UHFFFAOYSA-N 480.011 4.430 0 40 JIAB Cc1ccc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(-c2cc3ccccc3c(=O)o2)c1 256027830 FDKYWCAMICMXHF-DEOSSOPVSA-N 496.519 4.441 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CN1CCNC[C@H]1c1ccc(C(F)(F)F)cc1 257276364 NTJLFGKLXPWPNL-QFIPXVFZSA-N 471.527 4.152 0 40 JIAB O=C(CC1(O)CCCCC1)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257303411 SHCZGSVBHRIGQU-UHFFFAOYSA-N 456.627 4.162 0 40 JIAB COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)on3)C2)c1 257321487 WBWYTNLIWOWYEU-DEOSSOPVSA-N 488.632 4.457 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC)c1ccc(OC)c(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 260816645 YAAPNRKZODTRPF-UXHICEINSA-N 453.004 4.469 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3nnc(-c4ccccc4)s3)Oc3ccccc32)cc1 260838981 GFWDVJPDCSWELA-OAQYLSRUSA-N 492.582 4.109 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Br)CC1 408560903 QPIAOCJJRGATHI-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1Cl 408645561 UYIVXGRERKXQMC-UIFIKXQLSA-N 492.959 4.371 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408652044 DBQBTHVFBPCVGZ-ILWGZMRPSA-N 472.541 4.026 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)c3)C(=O)[C@H]12 408656583 FSLUEJYXCHJPNQ-PNEUHGTJSA-N 499.350 4.491 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408658438 JLKRQXRWFJZGNF-AJSBUHFISA-N 474.557 4.250 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408660964 MCKHRJRSGKGMDN-JBWVFTETSA-N 494.547 4.334 0 40 JIAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O)Nc1ccccc1 408671266 KGEBMMGMWBLAIN-ZQFKLAOWSA-N 487.353 4.024 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c1 408706267 YXUBOIBRXSFZHP-UHFFFAOYSA-N 459.612 4.017 0 40 JIAB O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)NC(=S)N1C1CCCCC1 409078840 JOVIWAXCBOYUHW-JYRVWZFOSA-N 460.191 4.308 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 409137416 VBKKWMDHYLGHAY-RGVLZGJSSA-N 463.467 4.238 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1 409267274 MXCHDZRWOWGCNP-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB Cc1ccc(CN(CC(=O)NCCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367098 FCBLAQWKDRMWMO-UHFFFAOYSA-N 464.631 4.470 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1ccc(OC)cc1 409378655 RBWRYXZSFRBJAB-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)cc12 516554464 KJGLQHRFXYPQIJ-UHFFFAOYSA-N 488.548 4.009 0 40 JIAB O=C(N[C@H]1CCc2nc(-c3ccccc3)ncc2C1)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2 614411497 LTAYFVUUEYKFGK-SFHVURJKSA-N 471.511 4.384 0 40 JIAB CCc1noc(C)c1C(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561607 WASINTKJEMJBAF-AREMUKBSSA-N 453.583 4.032 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccc(F)cc3)Cc3ccccc31)N2C 643577560 UNRUAIKJNWTQHZ-RPWUZVMVSA-N 451.586 4.397 0 40 JIAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)c1cc(-c3ccccc3)[nH]n1)CC2 2037844043 LSEUQFBRFHXAIX-UHFFFAOYSA-N 470.573 4.458 0 40 JIAB Cc1cccc(C(=O)N[C@@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)c1 832946 NEBYKAQLEDFNKH-HXUWFJFHSA-N 467.784 4.331 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC[C@H]3CCCO3)cc2c1 884763 HUZCEGXRUQHBDJ-LJQANCHMSA-N 457.621 4.044 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 885227 HQLBYKSCWVRGOA-IBGZPJMESA-N 465.575 4.001 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 913542 IPDFMBHBOWBUIW-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB Cc1ccc2cc(CN(C3CCCC3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 913835 UTRHPSWEODOKAC-UHFFFAOYSA-N 468.604 4.283 0 40 JIAB COc1ccc2c(c1)CC[C@H](C)N2C(=O)c1cc(OC)c(OC)c(OC)c1Br 1428319 PSHKEPYXIPQNOD-LBPRGKRZSA-N 450.329 4.465 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 2092931 YZJCXRUNWHLEKM-DQEYMECFSA-N 493.563 4.366 0 40 JIAB biogenic O=C(O)CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2 2253459 BWLNGFHALQBSQO-SFHVURJKSA-N 455.877 4.320 0 40 JIAB CCOC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2281978 MKTCQWWIXXENOT-UHFFFAOYSA-N 484.603 4.028 0 40 JIAB COc1ccc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1 2722242 BHJPZIBBWPLBJL-UHFFFAOYSA-N 452.507 4.250 0 40 JIAB CCN(CC)C(=O)CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl 3381380 VDXDRCHHEDYPNE-UHFFFAOYSA-N 454.987 4.279 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 3459462 FDBYKYHXPCFCSD-HSZRJFAPSA-N 497.617 4.070 0 40 JIAB CN(C(=O)/C=C/c1ccc2c(c1)OCO2)[C@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 3614951 GRQZTKOSIIKODJ-ZDADTQBUSA-N 472.497 4.038 0 40 JIAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC[C@H]3C)c3ccc(Br)cc23)N=C1S 3641962 XXHHAZOWUXYODU-FNHQQPGVSA-N 489.439 4.294 0 40 JIAB CCCCOc1ccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1 4092282 SJPZXDLGIMSAEP-UHFFFAOYSA-N 466.582 4.071 0 40 JIAB aggregator CCN(C[C@@H](O)COc1ccc(OC[C@H](O)CN(CC)C2CCCCC2)cc1)C1CCCCC1 6512284 VSGSVHFSHDWESR-CLJLJLNGSA-N 476.702 4.475 0 40 JIAB COc1ccc([C@@H](NC(=O)CCNC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 8707635 VHSYTDFQNLEGBY-QHCPKHFHSA-N 467.363 4.483 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3ccc(Cl)cc3)n2)cc1OC 8719420 LXIFPONCVZXKNE-UHFFFAOYSA-N 488.982 4.187 0 40 JIAB CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Sc2nnc(N3CCCC3)n2Cc2ccco2)cc1 8723875 AFTNUVNNRQANFA-KRWDZBQOSA-N 467.595 4.478 0 40 JIAB COc1ccccc1-n1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1N1CCCCC1 8725928 WULFMSAKDFBNPQ-UHFFFAOYSA-N 489.609 4.069 0 40 JIAB COc1ccc(/C=C2\C(=O)N(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)c3cc(Cl)ccc32)cc1 8764860 HSJDLDYUULZXCD-MFPMQTHCSA-N 487.987 4.474 0 40 JIAB biogenic COc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9201150 SLFIRHPYPURGHM-SFHVURJKSA-N 476.558 4.173 0 40 JIAB COc1cc(OC)cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 9223715 SIMFUCANYKGVDX-CLJLJLNGSA-N 496.567 4.389 0 40 JIAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccco2)cc1 9238490 CPJFJKUUFMHNGE-RTWAWAEBSA-N 461.547 4.012 0 40 JIAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)cc(OC)c1OC 9365105 HQZWTDMSWRTDNK-UHFFFAOYSA-N 488.591 4.164 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 9423664 CIOFOCGRLNTKHU-MKXGPGLRSA-N 459.384 4.050 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 9582724 BUVNPFKCJITUFC-UHFFFAOYSA-N 464.572 4.206 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)C1CCCCC1)NCC(=O)Nc1ccc(F)c(F)c1F 9670839 KVOUXRPWUFKJKT-UHFFFAOYSA-N 451.464 4.133 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 9860300 LVXJEWQKVGHEAW-FCHUYYIVSA-N 479.583 4.412 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccncc2)cc1 9925248 PVWDOPZVERIKEQ-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB CC(C)CN(CC(C)C)C(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12 9947087 HUIVKIRROWSXDK-UHFFFAOYSA-N 477.634 4.325 0 40 JIAB Cc1ccc(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)cc1S(=O)(=O)N1CCOCC1 10029673 XHXSMSQIZDDXLB-UHFFFAOYSA-N 483.571 4.138 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)Nc1cc(C(F)(F)F)ccc1-n1cncn1 10578766 KMUZJHSOFFUBSJ-UHFFFAOYSA-N 492.413 4.293 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc(C)c1C 11667313 BUAWZQJWTMPYKW-GJZGRUSLSA-N 478.636 4.461 0 40 JIAB CC(C)Oc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)cc1Br 12137983 VENIZGURDFTLLT-INIZCTEOSA-N 461.356 4.397 0 40 JIAB COc1ccc([C@@H]2c3cccn3CCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1OC 12344276 PDDUFCSTCGAJFO-HSZRJFAPSA-N 467.522 4.168 0 40 JIAB O=C(Nc1ccccc1C(=O)Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 12375390 NPIOBSVKUCEKBJ-UHFFFAOYSA-N 478.574 4.151 0 40 JIAB COc1cccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)N2CCCC2)c1 12731250 WJKBCXLUYJOIDG-SANMLTNESA-N 493.629 4.371 0 40 JIAB CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 12780464 KTEZCIFOIXVSNW-UHFFFAOYSA-N 498.933 4.466 0 40 JIAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 12895406 FHBUHWDSGGCIBL-UHFFFAOYSA-N 453.347 4.233 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)[C@@H](C)OC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1 12925342 PWWXLVAHPNLBLO-MYYSRTQBSA-N 452.532 4.169 0 40 JIAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 12996130 XIRSDVNDCPOFID-FQEVSTJZSA-N 473.957 4.275 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1)c1cc(-c2ccco2)nn1-c1ccccc1 13000970 MKYAWFYUJYKXSE-UHFFFAOYSA-N 490.463 4.225 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc23)C1=O)c1ccc2c(c1)CCCC2 13112446 YTCWUEFAVUQWAH-JMQGSBJISA-N 455.558 4.363 0 40 JIAB COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13149550 OJNWIBNIHMAQIJ-KRWDZBQOSA-N 461.547 4.369 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cccs1 13497113 LUVSTLGOUNZWKX-HSZRJFAPSA-N 453.612 4.312 0 40 JIAB CC(C)(C)SCCNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13679618 CBUVYSZDPAZHMA-UHFFFAOYSA-N 467.484 4.183 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 15042316 PVEQCXDTSIDYPB-UHFFFAOYSA-N 455.864 4.354 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCCCC2)o1 15860426 VMTRAQIQBVXMPN-KRWDZBQOSA-N 459.340 4.414 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)c(C)c1 16267281 WLMNKNDYSIHNGY-UHFFFAOYSA-N 450.604 4.461 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4)C3)nc3ccccc32)cc1 16902964 FHYKJZGZHFSWPR-PZJWPPBQSA-N 457.530 4.005 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3C)CC2=O)c1 16903401 SCGQUHJNIRLFDZ-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@H](c1ccc(F)cc1)C(C(=O)Nc1cccnc1)=C(C)N2 17243689 DHFBGIUQRFIAOD-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB CCn1c(CN(c2ccc(C)cc2)S(C)(=O)=O)nnc1SCC(=O)c1ccc(Cl)cc1 19925989 MZEAHHDDOYTZSM-UHFFFAOYSA-N 479.027 4.201 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1 19930824 WPAFRZALZCMVIK-JPYJTQIMSA-N 456.995 4.415 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccc(F)cc2)cc1 19934337 NWULFWHVQALOGN-MRXNPFEDSA-N 460.502 4.046 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCCc4ccccc43)CC2)cc1Cl 20018543 WLDBMDXGEWUEKI-QFIPXVFZSA-N 477.026 4.333 0 40 JIAB CS(=O)(=O)N(CCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1 20018693 MLEDOSICKOCCTE-UHFFFAOYSA-N 491.657 4.167 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(Cl)c3)c3ccccc32)cc1 20574125 FGEWIQCONZZOMO-RUZDIDTESA-N 493.972 4.267 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccc(OC)cc1 20721711 HAJIIOMCHDFEOB-UHFFFAOYSA-N 486.528 4.297 0 40 JIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2ccccc2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 20884651 LDAFOJLVNDYJFO-UHFFFAOYSA-N 499.567 4.281 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 22428227 HYHMCTYKSIFWGN-IBGZPJMESA-N 452.576 4.330 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(OC(F)(F)F)cc4)CC3)n2)cc1 22604023 PSUALMQKIPTQPS-NYYWCZLTSA-N 488.466 4.001 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 22699415 ROJRXQSPCGQBIV-UHFFFAOYSA-N 482.540 4.445 0 40 JIAB O=C(CN1CCN(CC(=O)Nc2ccccc2Oc2ccccc2)CC1)Nc1ccccc1Cl 22792220 BKTDKIXGAJGNIO-UHFFFAOYSA-N 478.980 4.327 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854901 VTTWEENHHMUAGD-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(C[C@H]2CCCO2)CC1 22928494 MMLZOHRQCQHDQG-DENIHFKCSA-N 464.635 4.011 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 23878774 VRCWLQIXNPATLX-CHWSQXEVSA-N 458.363 4.128 0 40 JIAB COc1ccc(Cl)cc1CN(C)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 23955655 KYSXHFOLUSJJPS-AREMUKBSSA-N 463.965 4.428 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)ccc1C 28025698 WMZFHKZDZOMCPF-UHFFFAOYSA-N 497.598 4.491 0 40 JIAB O=C([C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 30620080 YQSGVYYBZDDRED-GOTSBHOMSA-N 451.998 4.384 0 40 JIAB CC(C)C[C@@H](C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 31077686 GXGXBLUBIPOBBX-VJGNERBWSA-N 487.644 4.397 0 40 JIAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(Br)cc3)n2)cc1 32623367 ADYNCXOBKCPCPM-UHFFFAOYSA-N 481.755 4.394 0 40 JIAB Cc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1S(=O)(=O)Nc1ccc(F)cc1 33029158 ISPFYSMAQIFQQZ-UHFFFAOYSA-N 483.521 4.262 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 33936974 LQHDKOXUVPPQMJ-ISKFKSNPSA-N 464.614 4.288 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 35855637 VNNMDLXHBZMVQV-YHZQYDDPSA-N 471.944 4.233 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1 36623994 PHSRABJBXRTUOH-UHFFFAOYSA-N 466.541 4.146 0 40 JIAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 36772108 GIKHIAFMQFRDFZ-QGZVFWFLSA-N 474.517 4.145 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2-c2ccncc2)cc1OC 38651786 BONCLOCSZKVWFV-GOSISDBHSA-N 457.534 4.454 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(C)cc1 44849347 NIYLHQGJOQKKJP-LJQANCHMSA-N 453.402 4.099 0 40 JIAB COc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1OC 44949220 PXEOYXRSOKEFTK-DEOSSOPVSA-N 452.532 4.001 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(C)c2=O)cc1Cl 57528143 NSLSTLOCHFJKIG-UHFFFAOYSA-N 462.333 4.490 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccco3)c2=O)=N1 58872204 ABYXVEHEHQVSNO-FQWPPLDYSA-N 464.587 4.295 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)nc23)c(C)c1 67255580 SCRRLYHVVXQTQC-UHFFFAOYSA-N 473.480 4.317 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc(OC)c1O 96116296 GOXMGLBPVCMPPD-YKSBVNFPSA-N 459.454 4.047 0 40 JIAB biogenic O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc(O)c1CN1CC[C@@H](c2ccccc2)C1 101372717 SXNIOUCNKJBDSH-OAQYLSRUSA-N 480.008 4.311 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(Br)c2)CC1 107983465 JMRDNVZDBSQYKT-UHFFFAOYSA-N 450.764 4.413 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O 205696338 WEKXGVRPNKXRFH-UDWIEESQSA-N 459.495 4.403 0 40 JIAB CCOCCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222804242 WVGUDHBXHBSGGF-QGZVFWFLSA-N 467.393 4.332 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1ccc2ccccc2c1 222819590 UNNQSWQMRGYIJF-UHFFFAOYSA-N 466.603 4.272 0 40 JIAB C[C@H](C(=O)NCc1cccc2ccccc12)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222882235 NJIJOJRZDSLMBC-OAHLLOKOSA-N 450.482 4.330 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(C)c2C)cc1OC 223171787 OONAITJKWZJLJN-UHFFFAOYSA-N 498.601 4.103 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3cccc4ccccc34)CC2)cc1 223558180 PRSWUWBUGBNNHX-UHFFFAOYSA-N 484.643 4.158 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c(C)c1 223843653 RGDSGTZXHJLDGP-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CCOc1ccc(-c2cnc(CCC(=O)Nc3cc(OC)c(OC)cc3C(=O)OC)o2)cc1 224862734 JTKGYWANEOYBOO-UHFFFAOYSA-N 454.479 4.115 0 40 JIAB NC(=O)C1CCN(C(=O)c2ccccc2-c2ncc(-c3cccc(Br)c3)o2)CC1 224954427 UNHISKCJLRKCKA-UHFFFAOYSA-N 454.324 4.109 0 40 JIAB Cc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001819 GFWDNQHYPKOWAG-QGZVFWFLSA-N 457.619 4.195 0 40 JIAB CCCS(=O)(=O)N1CCC[C@@H]1c1ccc(C(=O)O)c(CCOc2ccc(Cl)c(C)c2)n1 257204397 AUJNFBHSOVCBSF-OAQYLSRUSA-N 466.987 4.240 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(C(C)C)cc3)CC2)c1 257252317 JUJDLGAMIUZNLO-RZFJZAQRSA-N 482.621 4.306 0 40 JIAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CCC[C@H](c2nccnc2Oc2ccccc2)C1 257308332 TWJBBJQDFBFWFE-IBGZPJMESA-N 462.525 4.323 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cccc(C)c1C 408626435 YVXGTUFTSQCPKX-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N(c3ccc4c(c3)OCCO4)S(C)(=O)=O)ccc21 408702677 CLIYBFFTKCXALU-KRWDZBQOSA-N 493.585 4.379 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 409069257 MFHZGIVJVXTQSA-LOSJGSFVSA-O 476.000 4.202 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc1O 409200773 JHSNGMZCYXTVJQ-FRKPEAEDSA-N 497.754 4.492 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1C 409339724 LFTIEWWUXHNPQQ-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB 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O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)n1-c1ccccc1)NCc1ccccc1 924634 RQHHTCACXFQHKH-UHFFFAOYSA-N 468.586 4.337 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)c1 1339351 LWDPJJVQAYJOQO-RUZDIDTESA-N 469.501 4.017 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375147 KFCZTNCYPNEDLU-VWLOTQADSA-N 483.576 4.321 0 40 JIAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(F)cc2C)cc1 1926422 BKENIJVHJYXJIE-UHFFFAOYSA-N 473.503 4.346 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@@H](C(=O)C(C)(C)C)N4c5ccc(C)cc5C(C)=C[C@@H]4[C@@H]3C2=O)cc1 2406234 CJMQYTKMFGVVKA-SBFWRKJZSA-N 458.558 4.399 0 40 JIAB O=C(Nc1ccc2c(c1)CCC2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2630785 LAPCLUGNVLDSLX-UHFFFAOYSA-N 479.577 4.078 0 40 JIAB CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CC)c2cc(S(=O)(=O)C(F)(F)F)ccc21 3186896 PFOVFDATWLJCBO-UHFFFAOYSA-N 466.505 4.286 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(Br)cc2)c1 3245782 URFSGFQOYRBNOP-UHFFFAOYSA-N 488.359 4.314 0 40 JIAB O=S(=O)(/C=C/c1ccccc1)N1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1 3442964 SADFXJUJRFUXII-LFIBNONCSA-N 454.621 4.083 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1 3459199 AMAUVZACURVHLN-UHFFFAOYSA-N 482.558 4.089 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2c1C 6410220 JASFYQZWQUNUSL-QFIPXVFZSA-N 453.583 4.340 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)n1-c1ncn[nH]1 6498431 ZFXIVUFFPUEDPX-UHFFFAOYSA-N 455.547 4.435 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1NC(C)=O 8719556 QSVVPIWDNZNHTM-IBGZPJMESA-N 469.588 4.307 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4ccc(F)cc4)c(F)c3)CC2)c1C 8810936 NJGLQBXSEYHTST-UHFFFAOYSA-N 485.556 4.345 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1 8848815 HYSWXKQZJAPJQS-KRWDZBQOSA-N 485.606 4.392 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cc5ccccc5oc4=O)cc3)cc2)CC1 9193224 DBPJVNDASRVPPI-UHFFFAOYSA-N 467.525 4.381 0 40 JIAB COc1cc(SC)ccc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3C)C2)s1 9198363 PNXTZQSFIIZPPD-CQSZACIVSA-N 454.577 4.350 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)N1CCC(c2ccccc2)=N1 9208238 VVLQCFJHHCIIRF-UHFFFAOYSA-N 458.522 4.197 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)cc2C)n1C 9261913 OUXBGCWBXJSCSP-UHFFFAOYSA-N 473.986 4.006 0 40 JIAB CSC1=NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N=C1c1ccc(Cl)cc1 9300131 NRSBFFAOIAWDBK-UHFFFAOYSA-N 451.976 4.224 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9339095 NLWHHSAABHZHRC-UHFFFAOYSA-N 478.496 4.247 0 40 JIAB COc1ccc(NC(=O)c2cc3c(C)nn(CC(C)C)c3s2)cc1S(=O)(=O)N1CCCCC1 9376168 MRBPFURWESZNAK-UHFFFAOYSA-N 490.651 4.498 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)cc1OC 9488491 YEVRMYRPHFUQOE-OAQYLSRUSA-N 450.422 4.386 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ncnc4c3cnn4-c3ccccc3)[C@@H](c3ccco3)C2)cc1 9490912 UWWCFVLSECULPT-HSZRJFAPSA-N 494.511 4.174 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1 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468.550 4.398 0 40 JIAB CCCn1c(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)nc2ccccc21 10652643 RDTPWYOSNVFDBU-UHFFFAOYSA-N 451.552 4.180 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@H](C)C3)c1 11726630 YYYSZLKPATVKDO-OAHLLOKOSA-N 483.615 4.076 0 40 JIAB CC(=O)N(c1cccc(Cl)c1)c1nc(COC(=O)CCn2c(=O)n(C)c3ccccc32)cs1 11963054 SQTVKJUFFWKRJE-UHFFFAOYSA-N 484.965 4.268 0 40 JIAB COCCn1c(SCC(=O)N[C@@H](c2ccc(OC)cc2)C(C)C)nnc1-c1ccccc1 12353301 QESOFJHDBDUARK-JOCHJYFZSA-N 454.596 4.206 0 40 JIAB Cc1nc(SCC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)n(C2CCCCC2)c1C 12530160 BHCXHMJLUAQCOP-VWLOTQADSA-N 483.638 4.072 0 40 JIAB Cc1ccc(C)c(-n2cnnc2S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1 12588209 TUYFRMRVMRKUTM-NXTQRVMMSA-N 453.612 4.159 0 40 JIAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@@H](C(=O)NC1CCCCC1)c1cccs1 12710894 KZEVWJHIKQKHPY-HXUWFJFHSA-N 497.646 4.031 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNS(=O)(=O)c1ccc(Br)cc1Cl 12918604 MCEKTMMYFZHUOQ-UHFFFAOYSA-N 454.777 4.384 0 40 JIAB 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O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 15511468 UEUAGRIJNZXEKV-UHFFFAOYSA-N 462.877 4.278 0 40 JIAB CC[C@@H]1CSC(Nc2ccc(/C(C)=N/NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc2)=N1 18913491 UIRGSOOIHPOGFQ-VQFVUHPTSA-N 499.946 4.354 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(Br)cc2)CC1 20018196 IVDDQRINIOUEHQ-INIZCTEOSA-N 495.439 4.044 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1OC 20485595 IKRVUSCPCRZLMF-INIZCTEOSA-N 469.003 4.089 0 40 JIAB COC(=O)c1c(-c2cccs2)csc1NC(=O)CCCN1C(=O)c2ccccc2C1=O 21785481 YBBUTZVZOQYNFZ-UHFFFAOYSA-N 454.529 4.278 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2Cl)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797153 NWFWSTVMPPAHKI-UHFFFAOYSA-N 481.940 4.030 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 22229888 SHYZWLDFNITHDD-QGZVFWFLSA-N 476.904 4.468 0 40 JIAB CCOc1ccccc1NC(=O)CSc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1 22536429 UQSWRFBNLRIGOP-RTBURBONSA-N 454.548 4.422 0 40 JIAB 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Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cc(C)c(Cl)c(C)c3)cc2)n1 30755511 VADCNGSWJZCYFO-INIZCTEOSA-N 474.970 4.262 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 30863691 AOSLOOLPYNALFQ-WBVHZDCISA-N 485.433 4.421 0 40 JIAB CC(C)(C)OC(=O)N1CCN(c2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)CC1 32869773 CPUQTZPBZFGAIJ-UHFFFAOYSA-N 495.649 4.248 0 40 JIAB Cc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 33320880 GOLNSFYKUMDWRM-PKTZIBPZSA-N 455.558 4.301 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cc(-n4cnnc4)ccc3Br)cc2Cl)CC1 35684152 RQVHVKOWLZTTRX-UHFFFAOYSA-N 489.805 4.077 0 40 JIAB CCN(CC)C(=O)COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(SC)cc3)C2)cc1Cl 40074338 VOOUEFFBWVLFFA-INIZCTEOSA-N 490.025 4.301 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400204 DSGSYUQTVPWRFK-INIZCTEOSA-N 471.439 4.214 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1OC 57425467 XMOCKZNCBPQFDE-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1O 58865132 HLKOSFVOJMATSM-MKWGYRPRSA-N 466.562 4.033 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(Cl)c2)cc1Br 58924773 XWLHZYCWWSOUEQ-UHFFFAOYSA-N 450.807 4.323 0 40 JIAB CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCC(C)C)c3nn(Cc4ccc(Cl)cc4)c(=O)n3c2c1 64587915 ATCVDOGKWGQIJJ-QGZVFWFLSA-N 496.011 4.087 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 101164124 MKTBAAKYHQOWJR-UHFFFAOYSA-N 459.575 4.420 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(NC(C)=O)cc3)C2=O)cc1 102759902 JUHQTEMNFGERIA-CCDWMCETSA-N 455.514 4.259 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1 197745447 JNVVHJMELPQVMG-DBXPASCUSA-N 480.589 4.336 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)CC1 222963938 XGMCZYOQAYECLI-HXUWFJFHSA-N 454.636 4.293 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)s1 223233933 XXKSDDMYNSBEMB-UHFFFAOYSA-N 480.612 4.398 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223403782 BBTGZFRBUYHBEP-FQEVSTJZSA-N 477.399 4.007 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223578683 VIKIOAMXCQPKDF-IBGZPJMESA-N 472.994 4.089 0 40 JIAB COCc1cccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1 223726255 UPMNBCURHODTHO-UHFFFAOYSA-N 498.601 4.301 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCOc3ccc(Cl)cc3)c2)CC1 224107923 RJOYPZVPGPAPQX-UHFFFAOYSA-N 471.406 4.223 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1 224658860 OPCFTMFWZVHKAE-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O 224700561 WRAWLMBWLMVVKU-UHFFFAOYSA-N 482.602 4.169 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)cc1 224759584 QPAZPHIRVQEBBB-UHFFFAOYSA-N 472.538 4.452 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 224920331 WFZDDVZEQLEDFC-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc(N3CCCC3)cc1)O2 224925446 ZHPQCLUAXZSULW-VWLOTQADSA-N 477.586 4.190 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224932113 QZJCXXKWHKCXQZ-LJQANCHMSA-N 466.003 4.132 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225245034 WVGUXBUYBBCXQA-HXUWFJFHSA-N 462.612 4.134 0 40 JIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)N3c4ccc(Br)cc4C[C@@H]3C)ccc21 225865724 ZCUVCRAJDFVJNB-ZDUSSCGKSA-N 476.396 4.378 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1 245239349 IBQPBDMIJLPFPQ-HBMCJLEFSA-N 464.543 4.025 0 40 JIAB Cc1ncccc1C(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257201354 AHIAWNBEQTVRCR-NVQXNPDNSA-N 475.564 4.488 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3cc(C)ccc32)cc1 260892611 AJTBSJYQUUOYJA-AREMUKBSSA-N 491.613 4.499 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)c2ccc(Cl)cc2)cc1OC 408543037 CBQTUAJDMYZRPB-UHFFFAOYSA-N 496.919 4.469 0 40 JIAB COc1ccc(N(CC(=O)NCCC(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408595896 VXMKFLHTCHLLMJ-UHFFFAOYSA-N 469.003 4.023 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408640356 AUOKYWCIDUQTCL-NRFANRHFSA-N 489.524 4.403 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408671917 ULTJKHTZCNVNGJ-SJQPQTGYSA-N 486.568 4.106 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1 408703254 QEXSCMQQIUZACH-UHFFFAOYSA-N 490.069 4.340 0 40 JIAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2C)C(C)C)c1 409054096 MMNDHJKYBCFTSH-PGRDOPGGSA-N 465.623 4.220 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(Br)cc1 409058076 RBPJGOKEYIYYHN-OVCLIPMQSA-N 496.155 4.370 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409073848 UBKWELBXXQLMGY-MNSXOOQPSA-O 456.566 4.143 0 40 JIAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1OC 409105429 JHFGWIRARJIPTJ-VGOFMYFVSA-N 484.677 4.059 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)c(Br)cc1O 409177901 DAYVHAMPHWEOPN-LSCVHKIXSA-N 491.363 4.455 0 40 JIAB COc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)/C=C/c1ccccc1 409192311 WJKUFKSIWLWILS-ADFPNGHDSA-N 469.449 4.387 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)cs3)C2=O)cc1 409220868 HDLRCQMKPGFGAS-VGOFMYFVSA-N 453.339 4.194 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 409315844 WHTZKRWPEINALC-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409345054 LENXQKGYXJTBLZ-OUKQBFOZSA-N 484.025 4.400 0 40 JIAB CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1cccc(Cl)c1 409376657 CHFQZPKGVTZJSM-MRXNPFEDSA-N 477.746 4.256 0 40 JIAB Cc1ncc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)cn1 643557954 BJUUBUDSHWCKRD-UHFFFAOYSA-N 456.974 4.044 0 40 JIAB CN1CCC[C@H](CCNC(=O)c2ccc3c(c2)Cc2cccc(c2)C(=O)NCCCCCO3)C1 643578808 SSQHLHWLHSTBBC-OAQYLSRUSA-N 463.622 4.032 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCO[C@@H](c2cccc(Nc3ncc(C)s3)n2)C1 2037834851 XVXCZTNAQTXYSE-HXUWFJFHSA-N 488.635 4.484 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2CC)c1 903473 DQXCLWHYEJCZNG-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)C3)n2)cc1OC 1362945 GNMPBHTWUUBOLC-OAHLLOKOSA-N 497.495 4.341 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)ccc12 2093238 YNTBWIBTGJZAAA-XMMPIXPASA-N 491.565 4.159 0 40 JIAB biogenic COc1cccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)c1 2397499 PVYFOVGGAITZBO-UHFFFAOYSA-N 457.865 4.071 0 40 JIAB COc1ccc(-c2nnc(SCc3csc(Nc4ccc(C)cc4)n3)n2N)cc1OC 2656795 YVDANSIHSMGMGE-UHFFFAOYSA-N 454.581 4.477 0 40 JIAB C[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3Cl)c2)C[C@@H](C)O1 3201855 NMVMXYJQWHYYAW-CHWSQXEVSA-N 476.904 4.409 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccc(OC(F)F)cc1 3319395 COVUTDJNWAHSQL-SFHVURJKSA-N 459.470 4.117 0 40 JIAB O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 3320055 URUGJWZGUNOBOB-ZHZULCJRSA-N 470.934 4.114 0 40 JIAB CC(=O)Nc1cccc(CN(Cc2cccc(NC(C)=O)c2)S(=O)(=O)c2cccc(C)c2)c1 4106970 SNDYFJBHJKWXHO-UHFFFAOYSA-N 465.575 4.303 0 40 JIAB CC(=O)N1[C@H](c2ccccc2OC(=O)c2conc2-c2ccccc2Cl)C[C@]2(C)CC(=O)N[C@@H]12 4108744 MKNJYWSTMMLIER-PNTFMKQHSA-N 479.920 4.360 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)c(C)c1 8595648 XNDJWUVRJLOUDP-SANMLTNESA-N 493.535 4.500 0 40 JIAB aggregator COC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4ccccc4c3)C2)cc1 9090385 RSBQWAJYRXNILQ-LJQANCHMSA-N 467.547 4.058 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cc(C)ccn2)cc(OC)c1OC 9193160 KWNAUAOJMYGBOG-JOCHJYFZSA-N 458.470 4.272 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 9281076 JWIPWAZAWISCMP-JDFMTEHDSA-N 490.647 4.061 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 9282098 NVZNKRNUUTUOCC-WZYRSQIMSA-N 473.891 4.241 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 9373624 SUWMGHBOYFMWSH-UHFFFAOYSA-N 476.576 4.004 0 40 JIAB COc1cccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)c1 9410229 WSTKRGDQCIHFAX-LJQANCHMSA-N 459.951 4.438 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cccc(Cl)c1 9569512 JZGBANSMHSASQT-UHFFFAOYSA-N 480.970 4.421 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc2)C1 9584453 FQJVLBCSRGKYRL-HUUCEWRRSA-N 499.416 4.456 0 40 JIAB CCOC(=O)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(OC)cc2)CC1 9607020 LUSXWPGLOCAJAZ-UHFFFAOYSA-N 457.534 4.375 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccccc3)n2C2CCCCC2)cc1 9611011 ORNRZSMNWQZRCP-UHFFFAOYSA-N 479.606 4.453 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 9715619 QJSVREIAMGXEKC-UHFFFAOYSA-N 469.538 4.024 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@@H]1CCCO1)Nc1ccccc1F 9750443 NAIDEMXTHBTQPM-AWEZNQCLSA-N 453.495 4.192 0 40 JIAB CCOC(=O)c1sc2nc([C@@H](C)OC(=O)c3c4c(nc5ccccc35)CCC4)[nH]c(=O)c2c1C 9955699 WWLLKJFTEDEFJH-CYBMUJFWSA-N 477.542 4.425 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3coc(-c4cccs4)n3)nc2c1 9960013 RONGNLUONUHUPZ-MRXNPFEDSA-N 483.571 4.371 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 9991054 HGMUMADSIJDWLC-UHFFFAOYSA-N 463.509 4.135 0 40 JIAB COCCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nc2ccccc21 10621007 XVFDJVPTJCSPME-UHFFFAOYSA-N 455.399 4.011 0 40 JIAB COc1ccc(CN(C(=O)CSc2nnc(-c3cccs3)n2C)c2nccs2)cc1 12475051 QKAZRGWZNIARSW-UHFFFAOYSA-N 457.606 4.334 0 40 JIAB COc1cc(Br)c(S(=O)(=O)Nc2ccc3nc(N4CCCC4)sc3c2)cc1OC 12652237 SZMXYFNPQOINMX-UHFFFAOYSA-N 498.424 4.477 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)C(=O)c1ccc(Br)cc1 12738003 PNVPTTDPSJDICK-MRXNPFEDSA-N 487.423 4.289 0 40 JIAB CN1C(=O)[C@H](C(c2ccc(Cl)cc2)[C@@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12771071 ADDSBISWEJIARR-DHIUTWEWSA-N 472.928 4.375 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N[C@H]2CCCc3[nH]c(=O)ccc32)cc1 12787768 DFCVOBPGEAQBCG-AZGAKELHSA-N 498.583 4.035 0 40 JIAB O=C(COc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12801507 XTOGITZRWQFYCM-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)c1 12885508 CEPOOSHBEVTEHT-UHFFFAOYSA-N 475.592 4.156 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(I)cc1 12887137 QAXYTVWHGMZBSN-UHFFFAOYSA-N 493.351 4.430 0 40 JIAB CC(C)(C)c1ccccc1OCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12941454 BCXVCCLJMFLUDC-UHFFFAOYSA-N 456.608 4.414 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1=O 13010619 DIJINFBLUJGRTP-INIZCTEOSA-N 480.952 4.333 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1 13031173 IRTDWEXKVZAMKM-SANMLTNESA-N 470.577 4.072 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 13113358 HPLOZHACTKKEIK-QGZVFWFLSA-N 473.558 4.442 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)sc2c1CC[C@@H](C)C2 13146460 GYWJWCMPKWTOTF-GFCCVEGCSA-N 469.592 4.304 0 40 JIAB Cc1ccc(C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1 13147574 TXPRRECCOYRFMT-UHFFFAOYSA-N 458.562 4.013 0 40 JIAB CCCC[C@@H](c1nnnn1CCc1ccc(OC)c(OC)c1)N1CCN(c2ccccc2F)CC1 13505568 SFYOBXIYUPACSE-QHCPKHFHSA-N 482.604 4.126 0 40 JIAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1 13610027 CFSBIWWBEZVVQO-NZQKXSOJSA-N 458.530 4.088 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 13669243 RPMWFMANPACFHZ-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(-c2nnn[nH]2)cc1 14168390 SEJRWBSJVFPZKY-UHFFFAOYSA-N 452.396 4.390 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)c1 14396490 XURYKPWKPPZSNT-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB C[C@@H](C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1)n1c(=O)oc2ccccc21 14506501 RKECRGMYUHJKPR-IBGZPJMESA-N 452.514 4.384 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 15268592 KXXLLBVVVPSTEQ-UHFFFAOYSA-N 471.966 4.128 0 40 JIAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccc(C)c(Cl)c4)c(C)n3n2)cc1 15882132 QNNMKGROFUJPOV-UHFFFAOYSA-N 483.981 4.034 0 40 JIAB Cc1cccc(CS(=O)(=O)c2nnc([C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1 15990001 PLKLULXRWFMWEX-LJQANCHMSA-N 457.552 4.160 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)oc1ccccc12 16050827 OKWWPUKRBZPVIA-HNNXBMFYSA-N 458.470 4.357 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 16638994 STEMUYWTLUHSRG-UHFFFAOYSA-N 454.548 4.056 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(Cl)cc4)nc3)CC2)c1 16841426 CMJDOZOYIXJJLH-UHFFFAOYSA-N 469.994 4.147 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903535 WPAMNBVQNPYVAM-NQIIRXRSSA-N 475.520 4.144 0 40 JIAB O=C(C[C@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 16937964 ZPGRZOGPDIMIMB-MRXNPFEDSA-N 462.405 4.109 0 40 JIAB O=C1CCc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3 17178334 GQWYTYBATDNFAY-UHFFFAOYSA-N 460.599 4.413 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499604 HVWMXPBDGRFLGY-RUZDIDTESA-N 485.636 4.188 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)ccc1Cl 19856183 GHAUWYIVNXMVPP-UHFFFAOYSA-N 490.940 4.408 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1C 20015639 JWVQJWCRGOOWDO-UHFFFAOYSA-N 490.603 4.044 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20020425 WCYACBJAKDORKJ-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 20234688 VVFKXMRXFAOPBS-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 20802674 XHPMLHJPIZMKBT-DHIUTWEWSA-N 465.550 4.302 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1 21124332 WJCLMWJUZGEMOE-UHFFFAOYSA-N 463.500 4.213 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccc2c(c1)OCCO2 21328978 FKIRYULPYLSOHF-LBPRGKRZSA-N 476.352 4.240 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 21830161 YZIQEQBEAJIHLD-HSZRJFAPSA-N 475.010 4.211 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2CC)cc1 22271342 BODIYZFIPVVWNB-DEOSSOPVSA-N 466.603 4.484 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3Cl)CC2)c1 24611941 LAQLDYXAEKXIAN-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB Cc1cccc(CNC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C(F)(F)F)cc2)c1 27100734 LUATZURQQKURJW-QHCPKHFHSA-N 488.531 4.446 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)CC2=O)cc1OC 28194857 FXJJYHMZCFTZOW-GOSISDBHSA-N 463.461 4.032 0 40 JIAB CCOc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 30871051 UCRCZQKWDLLMKN-SFHVURJKSA-N 485.433 4.250 0 40 JIAB Cc1cc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2Br)c2cccnc2)ccc1F 31773852 XPHVHYZUJCSUOJ-HXUWFJFHSA-N 477.355 4.237 0 40 JIAB Cc1noc2nc(-c3ccccc3F)cc(C(=O)N3CCC[C@H](c4nnc5ccccn45)C3)c12 32904401 AINSTSIVSFQQCG-INIZCTEOSA-N 456.481 4.400 0 40 JIAB Cc1cc2nc(COc3ccc(NC(=O)COc4cccc(C(F)(F)F)c4)cc3)cc(=O)n2o1 35378608 PNCNKCVPCVYENT-UHFFFAOYSA-N 473.407 4.211 0 40 JIAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(SC)cc5)no4)ccc3c2=O)cc1 38655359 OCHCMVUCQWKUTF-UHFFFAOYSA-N 472.526 4.186 0 40 JIAB COc1ccc(S(=O)(=O)N2N=C(c3ccsc3)C[C@@H]2c2ccc3nccnc3c2)cc1 39563663 ZSRDYOOXMLRHIM-JOCHJYFZSA-N 450.545 4.240 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccccn4)nc23)cc1Cl 40484845 FSJVMQFRKRCTLN-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(OC)cc3)nc3ccsc3c2=O)cc1 57425931 LHPDVOJPBBQNGZ-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB O=C(C1=NN(c2ccc(Br)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccccc1 59121273 CGDFOJKIKUQAIK-FPOVZHCZSA-N 474.314 4.066 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN2C(=O)NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)cc1 62606613 MNUXLQRSUGWOTM-HXUWFJFHSA-N 487.482 4.212 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccccc1Cl 67291960 FBCCYQYMEMVIRS-UHFFFAOYSA-N 473.916 4.444 0 40 JIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl 100838230 NZJDLAQWDCTXQG-OGCKGYDTSA-N 464.326 4.073 0 40 JIAB Cc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1 100908500 XPLZIHQGBJEZDB-SFHVURJKSA-N 464.323 4.058 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)Sc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)C1 103996437 QBDULLSPCDIQCD-DFGXFYAUSA-N 464.031 4.214 0 40 JIAB COc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 145451406 JUPBYGPPBVRXIS-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1 198536504 PQXKDMSYBGKCJA-VUDBXFIESA-N 492.689 4.256 0 40 JIAB in-vitro COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1 223481440 FBCBGVDGMYGBNR-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 223741520 DRLXWRAYGNEOFM-IBGZPJMESA-N 458.624 4.242 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)s1)c1ccccc1 223918568 ZFQSRFVKMBRWDM-UHFFFAOYSA-N 452.517 4.384 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 224057097 XNOFOHLRSFFHNM-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224836816 BTPGOGPWWUEANO-BJKOFHAPSA-N 466.607 4.341 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(C)c2C)cc1C 225266328 ZRXWLYWKSPNQFW-RPWUZVMVSA-N 463.607 4.107 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3C[C@@H](C)C[C@H](C)C3)cc(C(F)(F)F)n2)cc1 225932583 KCSQIHVBDMBVQH-KBPBESRZSA-N 453.534 4.473 0 40 JIAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015843 QOZXQVSGYKZVOP-CYBMUJFWSA-N 467.517 4.132 0 40 JIAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)cc1 257244193 IKHPSESDKHMXOS-GOSISDBHSA-N 468.517 4.149 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)Cn3nc4ccccc4n3)C2)n1 257257506 KPXGGEVZBRREPJ-SFHVURJKSA-N 475.984 4.014 0 40 JIAB CCCn1c(=O)oc2cc(NC(=O)CN3CC[C@]4(O)CCCC[C@@H]4[C@H]3c3ccc(OC)cc3)ccc21 257330195 XNHDHGZJTAPYQW-DUFKRMHYSA-N 493.604 4.320 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccc(OCC(=O)O)cc1 257337776 YUHPHLGBUYRIGL-YTZVEHKTSA-N 462.590 4.125 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c2ccccc2O1 260841307 MZXVPOWYLWHNGY-PKOBYXMFSA-N 462.637 4.348 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 260846807 ZROYSWCPHOCWMS-KBMIEXCESA-N 464.587 4.224 0 40 JIAB CCOc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCc2ccccc2)cc1 408579120 MVFFEMLWRLEQEG-UHFFFAOYSA-N 490.947 4.332 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 408581872 AYQVOKOVYWWAKH-GOSISDBHSA-N 465.575 4.256 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)cc1 408585560 ZQPHBTGQZKCEGS-HXUWFJFHSA-N 488.606 4.082 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408619647 ICJYFVULXFNJMR-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 408628324 WUOWSMDJQHTOTM-UHFFFAOYSA-N 452.576 4.242 0 40 JIAB Cc1nnc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Oc3ccccc3C)cc2)s1 408683580 IKPMXXAISRTGPM-UHFFFAOYSA-N 468.535 4.238 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3Cl)C2=O)cc1 409105464 HTRPRVOXYVDDIQ-VXLYETTFSA-N 476.938 4.431 0 40 JIAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 409148998 VOXSVKYPGPTUFS-WOJGMQOQSA-N 477.922 4.309 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409164899 PJCXROOOBJICST-FHOUHHFSSA-N 454.504 4.268 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)cc1 409350132 SOCBGQUJHBXREW-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB CC(C)Cc1nc2ccccc2n1CC(=O)N1CCC(c2cncc(Nc3nccs3)n2)CC1 585262669 QPBILSBTIKFTCH-UHFFFAOYSA-N 475.622 4.631 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NC[C@H]3CCCN(C)C3)ccc21 643577063 CENSLWNQBNSLMZ-XMMPIXPASA-N 498.712 4.056 0 40 JIAB O=C1CN(Cc2ccccc2C(F)(F)F)Cc2cc(CCCO)ccc2OCCCCCN1 643579784 KPWUOOMKORSGOQ-UHFFFAOYSA-N 464.528 4.311 0 40 JIAB CC(=O)N[C@@]12CN(Cc3cccc(OCc4ccccn4)c3)CC[C@@H]1[C@@H](c1ccccc1)N(C)C2 2037804780 GGDIQRMVQMOFOQ-NLDZOOGBSA-N 470.617 4.044 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(I)ccc2Cl)nc1C 847218 XEPBZUCNALRVIA-UHFFFAOYSA-N 450.685 4.139 0 40 JIAB O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N(Cc1cccs1)C(=O)c1cnccn1 931180 TUKYWZJSGSADQY-HSZRJFAPSA-N 460.534 4.377 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(OCc3ccc(C)cc3)cc2)n2nnnc2N1 956271 QWWZGLILUSHLKT-XMMPIXPASA-N 452.518 4.488 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H](Oc3ccc(OC)cc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 1440458 GVJZVOLTATVZSN-DNQXCXABSA-N 475.497 4.194 0 40 JIAB CC[C@@H](C)NC(=O)CSc1nc2ccccc2c2nc(CCn3c(C)nc4ccccc43)nn12 2969317 XJHRQVANBVUJLE-MRXNPFEDSA-N 473.606 4.185 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccc(Cl)cc3)nc2c1 3221304 VUHGEVKVNTWHAF-UHFFFAOYSA-N 453.973 4.243 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCc2ccccc2C1 3340593 ZYNCGKUPYHOJEG-XMMPIXPASA-N 484.581 4.457 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C2CCCC2)o1 3446154 PCZUFJWFMDNWPD-UHFFFAOYSA-N 459.593 4.394 0 40 JIAB CCOC(=O)CC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1-c1cccc(Cl)c1 6089281 JUWDIGZMGNQIFY-UHFFFAOYSA-N 492.026 4.234 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 6193415 SIICCBAIOHFDKZ-UHFFFAOYSA-N 487.025 4.451 0 40 JIAB CN1CCc2c(sc3c2C(=O)N[C@@H](c2ccc(OC(=O)c4ccccc4Cl)cc2)N3)C1 8448860 XCEBCTIYYLOEJT-HXUWFJFHSA-N 453.951 4.463 0 40 JIAB C[C@@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccc(S(N)(=O)=O)c1 8709147 AZLBARKZTVHNPS-MRXNPFEDSA-N 460.640 4.445 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccccc2)cc1 9238875 PMDVKGRKFSXGRM-YADHBBJMSA-N 457.559 4.029 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(CC)n3N[C@@H]2c2ccc(OC)c(Cl)c2)cc1 9239140 URMBNZSSNDVVAF-WOJBJXKFSA-N 473.986 4.299 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)s1 9378824 XMKLJQKXOMLBPH-UHFFFAOYSA-N 457.581 4.220 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 9425779 XAWZSMAJRRZWGM-HZDRLRHHSA-N 467.363 4.030 0 40 JIAB COC(=O)c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NCc2cc(C)on2)cc1 9469552 GSWQYBVRZMDQIZ-UHFFFAOYSA-N 485.562 4.349 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N(C)C 9477384 UQYBWXQQBKVUAY-WCYCAPIHSA-N 488.656 4.256 0 40 JIAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 9489520 VJCQNKJOUJTPNT-LJQANCHMSA-N 490.585 4.282 0 40 JIAB COc1cccc(-c2nnc(S[C@H](C(=O)N3CCOCC3)c3ccccc3)n2Cc2ccco2)c1 9516990 SNAJATBIWUYUCA-QHCPKHFHSA-N 490.585 4.287 0 40 JIAB COc1ccc(C(=O)NCCc2nnc3ccc(SCc4c(F)cccc4Cl)nn23)cc1 9578640 ICQYXGIRFLWMOO-UHFFFAOYSA-N 471.945 4.190 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(COc3cc(C)ccc3C(C)C)n2N)cc1 9729194 KZFQHPGUPDSITJ-QGZVFWFLSA-N 467.595 4.325 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(-c2nc3ccccc3s2)o1 9749885 ZZDJZEINKFTHEQ-UHFFFAOYSA-N 476.558 4.104 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(F)cc3c2=O)cc1 9856881 UNDBTVDTWBIKDF-UHFFFAOYSA-N 468.481 4.060 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)c1 9883902 JNVOCXRYVCBFRM-DHZHZOJOSA-N 485.389 4.219 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10141922 ZIPKUPGGRQWGSI-UHFFFAOYSA-N 477.512 4.244 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)n(-c2ccccc2)n1 10213273 OFLICLKHYVPBQG-OAQYLSRUSA-N 492.580 4.488 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1cccc(C)c1 10300982 NAEANIGIZHXEDJ-UHFFFAOYSA-N 460.502 4.424 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)ccc21 12554745 TUPPTHIQEPWNNN-UHFFFAOYSA-N 484.537 4.157 0 40 JIAB CCN(Cc1cccs1)C(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)=O)cc2)cc1 12683878 CGMCARKCLDMCKF-UHFFFAOYSA-N 456.589 4.092 0 40 JIAB Cc1cc(Br)c(NC(=O)CN2C(=O)CC3(CCCCC3)C2=O)c(Br)c1 12747175 WULAUXPKZSECIN-UHFFFAOYSA-N 472.177 4.168 0 40 JIAB CCc1c(C)sc2nc(SCc3c(C)nn(C)c3Cl)n(C[C@H]3CCCO3)c(=O)c12 12918769 SMZCNNLCMNLZAI-CYBMUJFWSA-N 453.033 4.495 0 40 JIAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)sc2ccccc12 12935022 MVAZEVHQMRCQAX-UHFFFAOYSA-N 468.522 4.375 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13498628 NFBHNVSQDNQIQX-RUZDIDTESA-N 487.608 4.433 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13500852 RBALGGDSUKHCEJ-RUZDIDTESA-N 483.576 4.403 0 40 JIAB CCCCOc1ccc(N(CC(=O)NC(C)(C)CC)C(=O)CCC(=O)Nc2nccs2)cc1 13501866 IPZHMDWQJITKDM-UHFFFAOYSA-N 474.627 4.379 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)CCN5S(C)(=O)=O)o3)cc2C1 14115663 ZVRXVUUCFTUYLE-CYBMUJFWSA-N 489.644 4.220 0 40 JIAB CCOC(=O)c1cc(Oc2nc(CN3CCOCC3)nc3sc(C)c(C)c23)cc(C(=O)OCC)c1 15163249 NFUWYZVUVZSLMN-UHFFFAOYSA-N 499.589 4.286 0 40 JIAB COc1ccc([C@@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(C)c(C)c2)cc1 15412635 LVOOKEVLZWSQMP-AREMUKBSSA-N 460.530 4.450 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 15966287 NBZVUGRFDVNYMR-LJQANCHMSA-N 474.623 4.071 0 40 JIAB O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 15972796 PQJSBDVRHRVMFG-UHFFFAOYSA-N 477.417 4.128 0 40 JIAB CCOC(=O)c1ccc(-n2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(CC)nn43)c2=O)cc1 19821572 XSUIOVWIOTUPHO-UHFFFAOYSA-N 473.920 4.488 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Cl)c1)N(CCCN1CCOCC1)C3=O 19861548 YATSVDLYNAJJRZ-JOCHJYFZSA-N 452.938 4.022 0 40 JIAB Cc1cc(C)c(C)c(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 20110150 HLXNAGZGNXHPNP-IBGZPJMESA-N 468.579 4.226 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(C)c3)c3ccccc32)cc1 20573885 JBZNUERCPRFLPI-AREMUKBSSA-N 457.555 4.222 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)cc1 20573920 NPSHZCQDHMKZHE-HHHXNRCGSA-N 471.582 4.476 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1cc(OC)ccc1OC 21473630 JDTBMVWPFBNYIN-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB COC[C@@H](C)n1c(S[C@@H](C)C(=O)Nc2ccc(F)c(F)c2F)nc2ccccc2c1=O 21618250 QSNUFVSCRMESET-NEPJUHHUSA-N 451.470 4.141 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 22233137 LQOGBFUGVAXNQD-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22428693 OHFWOCBFJGSAMK-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)n1 27970562 KMDORVOVFPQKOV-UHFFFAOYSA-N 467.576 4.058 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1N1CCCC1=O 30865398 IOWJUZWICBVPHQ-UHFFFAOYSA-N 468.550 4.318 0 40 JIAB Cc1ccc2nc(COC(=O)C3(S(=O)(=O)c4ccc(Br)cc4)CCCC3)cn2c1 31054098 MQFHDMYFXISESS-UHFFFAOYSA-N 477.380 4.235 0 40 JIAB Cc1cc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)ccc1Cl 32623825 JOWKQEHJIQQLHG-UHFFFAOYSA-N 455.294 4.424 0 40 JIAB Cc1ccc(C)c(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640859 IOFQJDNSUVWKOO-IEBWSBKVSA-N 465.438 4.341 0 40 JIAB COc1cc2ncn(CC(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c(=O)c2cc1OC 32745265 GYGXXVPPYMPDMP-UHFFFAOYSA-N 490.482 4.062 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3ncccc3c(=O)n2-c2ccccc2)sc(C)c1C 32876551 BABOOMABXLJCCM-UHFFFAOYSA-N 494.598 4.367 0 40 JIAB COc1ccc(NC(=S)NCCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cc1 33374781 CUJCFYVSXKSLBM-SFQUDFHCSA-N 492.420 4.481 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2ccccc2F)n1-c1ccccc1)Nc1cccc(F)c1 34700854 MVSFCKQAAWGGES-UHFFFAOYSA-N 479.512 4.206 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1 34871511 RUHIRNJNFHGAHC-UHFFFAOYSA-N 485.556 4.160 0 40 JIAB Cc1cccc(OCC(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 35263791 RPOUEQMXIQGANK-UHFFFAOYSA-N 479.945 4.341 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1 36364852 XGIJQDFSHIQSHB-MOPGFXCFSA-N 450.564 4.393 0 40 JIAB O=C(OC[C@H]1OC=C[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 38290416 OZFFEFRJEYIEGH-SMIHKQSGSA-N 458.466 4.207 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc4[nH]nc(C)c4c3)ccc2C)cc1 40118656 TZNJSLORWDZTQS-UHFFFAOYSA-N 465.535 4.027 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399488 FHRAJKRHQLGKRU-AWEZNQCLSA-N 488.331 4.202 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1nc(SCc2ccc(C)cc2)ncc1Cl 41156360 ABBVYYBJUBLWIP-LJQANCHMSA-N 455.967 4.245 0 40 JIAB Cc1cccc2sc(OC3CCN(C(=O)CCCS(=O)(=O)c4ccc(F)cc4)CC3)nc12 49432010 AGTXPAAMJWHQNW-UHFFFAOYSA-N 476.595 4.368 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(F)c3)nc3ccsc3c2=O)c1 57426179 NRGWOHGFZXLJEF-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3cc(=O)c(OCc4cccc(Cl)c4)c[nH]3)CC2)c(C)c1 61717689 XPXBCZIGLLHMKK-UHFFFAOYSA-N 451.954 4.187 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(Cl)cc5)c(=O)n4ccn3n2)cc1 67290733 NPTFSXJKXZAJBC-UHFFFAOYSA-N 490.951 4.282 0 40 JIAB Cc1c(C(=O)NCc2ccc(F)cc2Cl)cnn1-c1ccc(-c2nc(C3CC3)no2)cn1 71768671 HNBMUIHNIGTRST-UHFFFAOYSA-N 452.877 4.226 0 40 JIAB CN(CCCNC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 95989743 UAVPGFGFRIYJPS-UHFFFAOYSA-N 492.614 4.315 0 40 JIAB COc1cccc(NC(=O)c2ccc3ccc(N4CCN(C(=O)c5ccccc5)CC4)n3c2)c1 96156002 NEZNGLCBWKOTTL-UHFFFAOYSA-N 454.530 4.163 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 102160874 LYXSFLCWFCQCPE-MVWZBQRNSA-N 481.662 4.110 0 40 JIAB O=C(O)c1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2ON1c1ccccc1 102755857 QPELFQUWYHBPOB-HKBOAZHASA-N 493.313 4.198 0 40 JIAB Cc1ccc(Cl)c(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 113480554 HGDZCSYBRDHDCX-PMPSAXMXSA-N 462.040 4.275 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccc(F)cc4)CC3=O)cc2)cc1 138823020 MKAXYQTYUQTZQX-KRWDZBQOSA-N 478.476 4.161 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)ccc1C 222873873 XNRQHNLTUQEIFU-VWLOTQADSA-N 460.574 4.077 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 223572133 IVEPHRKIZUCONU-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCOc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223735836 XVNHMFHKIOONRE-UHFFFAOYSA-N 490.984 4.432 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)cc1C 223886305 PVBNOZIOKYYWIZ-QGZVFWFLSA-N 465.000 4.490 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 224229038 MEBWJXHHFUDHLE-VWLOTQADSA-N 468.594 4.257 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(Cl)ccc3O2)c1 224503411 XDMUKIINZPBQET-QFIPXVFZSA-N 472.950 4.081 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224677625 ZPJLEQZDNZBQME-QGZVFWFLSA-N 465.000 4.350 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225138877 OTNHULUTCRQGCS-UHFFFAOYSA-N 461.609 4.172 0 40 JIAB COCc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 225188981 QBLNNNNXYKNNJE-UHFFFAOYSA-N 473.363 4.044 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)c1 225626139 OVWHECUGBHDYAG-OAHLLOKOSA-N 483.392 4.331 0 40 JIAB CCOCCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1 408548779 VAIABEGUUGTDOY-UHFFFAOYSA-N 468.575 4.217 0 40 JIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 408592300 JXFLWGMBZGOETD-UHFFFAOYSA-N 484.544 4.090 0 40 JIAB CCOc1cc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)n2CC)C(=O)O)ccc1O 408634548 VZZKVKJJNVXCIC-JMIUGGIZSA-N 471.535 4.304 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408638355 BZTJBDKWXZXSBH-FCEUIQTBSA-N 474.557 4.196 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@@H]2C1 408641719 MHHHQKSAFTXKGH-ZPGKAZOCSA-N 480.948 4.224 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408668733 VJFZAQDQIAFUGM-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408671277 TZAUDGAQZWGYOQ-BULSDRSBSA-N 492.959 4.309 0 40 JIAB CCOc1c(Br)cc(/C=C2\SC(=O)N(C)C2=O)cc1I 408811286 AXMYTJQYEZMIDT-POHAHGRESA-N 468.110 4.119 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(Br)cc2)cc1 409067118 JJJJVMGBPUBRQP-UHFFFAOYSA-N 487.419 4.265 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 409135445 QXIFAFZITJHXJD-IBGZPJMESA-N 495.601 4.058 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1 409202806 SKYHLCKATPAZPB-PAJXCOJRSA-N 495.601 4.376 0 40 JIAB CCC[C@H](C)NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Br)cc1 409301848 GVTGUVIDPTXLJY-KRWDZBQOSA-N 467.429 4.253 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)c1 409341818 BZVAMYYXFAUSGH-UHFFFAOYSA-N 454.552 4.255 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(Br)s2)C1=O)N1CCc2ccccc2C1 409369723 FHIIKOIERANKMZ-DHDCSXOGSA-N 463.378 4.132 0 40 JIAB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCC[C@@H](C(=O)N6CCOCC6)C5)(C4)C2)C3)cc1C 502549372 XBJMUIDJMYGJLQ-PWJDHNRLSA-N 464.650 4.239 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@@H]2CCC(=O)N(c3cccc(F)c3)C2)C1 1124962932 SRVQJJGGGNDNNT-CEXWTWQISA-N 451.542 4.326 0 40 JIAB CS(=O)(=O)c1ccc2sc(NC(=O)N[C@@]3(C(F)(F)F)Oc4ccc(Cl)cc4O3)nc2c1 646276 CXTICXFESWWHOX-KRWDZBQOSA-N 493.872 4.162 0 40 JIAB Cc1ccc(-n2c(SCCN3CCOCC3)nnc2-c2ccccc2Br)cc1 917728 VPWUHNSKZVFHJM-UHFFFAOYSA-N 459.413 4.430 0 40 JIAB O=C(Nc1ccc(C(=O)Nc2ccc(C3=NCCCN3)cc2)cc1)Nc1ccc(C2=NCCCN2)cc1 1694629 WHBINYARPSPPGB-UHFFFAOYSA-N 495.587 4.063 0 40 JIAB COc1ccc(Oc2coc3c(C)c(OC(=O)CNC(=O)OC(C)(C)C)ccc3c2=O)cc1 1750358 WCVDLEQDKICVOT-UHFFFAOYSA-N 455.463 4.332 0 40 JIAB biogenic COc1ccc(-n2c(N)c(C(=O)NCc3cc(OC)cc(OC)c3)c3nc4ccccc4nc32)cc1 2282111 CCYBOZPOSVCBLI-UHFFFAOYSA-N 483.528 4.112 0 40 JIAB S=C1N[C@H](c2ccc(Br)cc2)N2C(=S)N[C@H](c3ccc(Br)cc3)N12 2288296 XMCHTSJFVOZFRU-KBPBESRZSA-N 484.242 4.204 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)cc1 2693686 XFGOJDLAFWHEQP-UHFFFAOYSA-N 461.522 4.424 0 40 JIAB COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 6198445 HEZWVKSWRBWOEE-UHFFFAOYSA-N 489.041 4.349 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3cccc4ccccc34)C2=O)c(C)n1C[C@H]1CCCO1 8718653 QUGISPZUYZYGKM-HRFSGMKKSA-N 459.546 4.087 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cc(OC)c(OC)cc3C)cc2)c1 8945134 JZMVRAOKUAQFPB-UHFFFAOYSA-N 450.491 4.291 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1c2c(nc3ccccc13)CCC2 9126859 OCOLXQKMKIOPGW-UHFFFAOYSA-N 450.545 4.233 0 40 JIAB Cc1ccc2c(COC(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc(=O)oc2c1 9128382 KBGAJCLWNLZAMV-QHCPKHFHSA-N 467.477 4.052 0 40 JIAB COc1ccc(OCCSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 9263766 MWTYCCFACKOQEY-UHFFFAOYSA-N 467.378 4.483 0 40 JIAB COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[C@@H]2CCS(=O)(=O)C2)c1 9341155 DDCHBUWVYZUBSC-JOCHJYFZSA-N 480.586 4.059 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1OC 9487295 JYRDEBBVAONCNZ-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)Sc1nnc(NC(C)C)s1 9493067 NKKSMNXCFAWHHY-OAHLLOKOSA-N 495.671 4.112 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c(C)c3)s2)c1 9600161 ZMOHQELDJTZDJJ-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccccc2F)CC1 9645939 AYVKUWAZKSJSQY-UHFFFAOYSA-N 474.579 4.242 0 40 JIAB COc1ccc(OCCCC(=O)OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 9715910 CPJKOWRQMSSJPF-UHFFFAOYSA-N 492.528 4.297 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 9789064 MWPXTQCKQUUQCU-RDGATRHJSA-N 459.527 4.167 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccs1 9790445 QNONLFGLQXMGML-HNNXBMFYSA-N 458.561 4.201 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ncccc3c2=O)cc1 9830366 VIHQUMJQRFHXPK-UHFFFAOYSA-N 464.522 4.027 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N[C@H](C)c1ccccc1 9947231 NVNLXFQBJZNBTQ-MOPGFXCFSA-N 483.597 4.451 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 9990632 KYWZAGRHEAONKS-XVNBXDOJSA-N 486.362 4.364 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c3ccccc32)cc1 10156776 ODBSSQXQHBEWCM-UHFFFAOYSA-N 484.339 4.497 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10327167 JEWYGGUGNATWOZ-KRWDZBQOSA-N 463.559 4.346 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10357889 BHEUMUGYEFPOAU-UHFFFAOYSA-N 451.548 4.172 0 40 JIAB CN(CCOc1ccccc1Cl)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 10451435 MGAATKPLOHJDOL-UHFFFAOYSA-N 479.802 4.492 0 40 JIAB Cc1ccc(CNC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1 11121162 HCVYGZNSVSBMNI-UHFFFAOYSA-N 471.376 4.250 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4ccc(Br)cc4)no3)CC2)cc1 12415222 YRVYVLJKGHSOCQ-UHFFFAOYSA-N 462.369 4.376 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12465839 ORBZLGTZXQISKO-ZSQFBXSQSA-N 478.589 4.024 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)Nc1ccc(N2CCOCC2)cn1 12527025 NDJLGKTVXHXNPX-CSKARUKUSA-N 451.958 4.085 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N(C)Cc2nc3ccccc3s2)n1-c1ccc(F)cc1)N(C)C 12585949 ZCZFDMVLFWAIGB-HNNXBMFYSA-N 484.626 4.389 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccoc3C)n1-c1ccccc1)OCO2 12610403 RMJGLMCLOZBBTF-UHFFFAOYSA-N 476.514 4.498 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12711282 OZJDBTSLXHTMKA-NSYGIPOTSA-N 472.593 4.010 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(NC(=O)CC(C)C)cc2)cc1 12739237 AUDKYQOKZQWCPT-QFIPXVFZSA-N 459.612 4.311 0 40 JIAB COc1ccc(C(=O)C2CCN(C(=O)[C@H]3CC(=O)N(c4cccc(C(F)(F)F)c4)C3)CC2)cc1 12741034 YZVWDRCEDWKOSV-SFHVURJKSA-N 474.479 4.188 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccn(C)c4)CC3)c3ccccc3n2)c(C)c1 12774111 UWPMQWGRJDDSCE-UHFFFAOYSA-N 488.613 4.004 0 40 JIAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccs1 12799030 YNRGGYOXCQDOJF-UHFFFAOYSA-N 483.977 4.341 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)N(C)C(c1ccccc1)c1ccccc1 12849715 DQZFIHQQJPBVBG-UHFFFAOYSA-N 459.575 4.401 0 40 JIAB COc1ccc(CN(C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)C[C@@H](C)O)cc1OC 12863181 BEGSCXDXADKEKJ-ZLKPOBCVSA-N 457.611 4.201 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)c1 12913207 KYKQUQUMXSZFPD-UHFFFAOYSA-N 478.014 4.366 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CC=C(c4ccccc4)CC3)c2)S1 12980907 LJNLPNCAOPDSGR-QHCPKHFHSA-N 490.629 4.285 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1 13501399 FFSHLZRGKOPWOC-MHZLTWQESA-N 488.588 4.416 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683165 JQTQHMZWNIKAQA-FQEVSTJZSA-N 464.877 4.213 0 40 JIAB CCN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)[C@@H]1CCS(=O)(=O)C1 13930236 BLBWKPNTRNTERD-LJQANCHMSA-N 456.589 4.136 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cccc(N3CCCC3=O)c2)cc1 14111009 QZQZTXAPIVYVGJ-HDICACEKSA-N 455.580 4.017 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)cc1 14138955 OQCSMNLMPWSOEO-RUZDIDTESA-N 453.542 4.215 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)c2cccnc2Sc2ccc3c(c2)OCCO3)cc1 14599529 QYLDSXQFRGPXFT-UHFFFAOYSA-N 464.499 4.002 0 40 JIAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)c12 16021575 VAIZYEMYHRYOJR-XMMPIXPASA-N 471.575 4.271 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccoc3)c2)cc1Br 16231393 RDJVDVHXNSXZLF-UHFFFAOYSA-N 465.325 4.494 0 40 JIAB CCCCCCOc1ccccc1/C=c1\sc2nc([C@H]3COc4ccccc4O3)nn2c1=O 16742281 FZPNSAPXRYKGQF-JHRFGPFWSA-N 463.559 4.170 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1F 18039462 FDCJKVYUTUXYTF-UHFFFAOYSA-N 464.118 4.371 0 40 JIAB Cc1c(Cl)cccc1N1CCN(C[C@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1 19831917 OBWWTBGYSAYDHZ-QHCPKHFHSA-N 464.993 4.441 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 19931885 LUVDLFOITAFSEO-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 20004657 YYNHJEHYKDMTFQ-JOCHJYFZSA-N 482.602 4.157 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1)c1ccccc1 20019172 HSBPIMYKLYPKBF-KBMIEXCESA-N 464.587 4.299 0 40 JIAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCCCN2CCOCC2)cc1 20081325 YPTOHPIUJNHDCF-UHFFFAOYSA-N 492.689 4.052 0 40 JIAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 22252863 IEMDQGJZYGBZIC-UHFFFAOYSA-N 482.602 4.332 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22430398 SXRSICGPCOYLCY-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1CCN(Cc2ccco2)CC1 22926806 IDELHGFMVDXKBJ-UHFFFAOYSA-N 496.995 4.259 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 23128270 MHBSRVQXOGCGIJ-AWEZNQCLSA-N 488.541 4.358 0 40 JIAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Cc1c(Cl)cccc1Cl 24970843 MWRYJKKNHUTFSB-GOSISDBHSA-N 452.334 4.242 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)Cc3cnn(-c4ccccc4)c3)cc2)cc1 32900074 RIMSZQNZDCXYOF-UHFFFAOYSA-N 461.543 4.154 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Oc3nccnc3N3CCCCC3)cc2)cc1OC 33170746 CQUKKJFJJFCWJU-UHFFFAOYSA-N 462.550 4.249 0 40 JIAB biogenic Cc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325652 YJWCHCLIHZOIBG-QHCPKHFHSA-N 478.618 4.461 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)Cc2ccccc2)cc1C 33731037 VPZWCQPVSRYWJK-HXUWFJFHSA-N 452.576 4.072 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 35092945 AYUJYCYFVGSBEE-JJRVBVJISA-N 451.203 4.236 0 40 JIAB CCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1cc2cccc(C)c2[nH]c1=O 35314709 LPWOCBHQDUWVBZ-RUZDIDTESA-N 495.645 4.102 0 40 JIAB C/C(=C/C(=O)Nc1ccc(S[C@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1)C(=O)O 37018999 CZHSKVQRQQFMDP-UJICNMFASA-N 456.417 4.332 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)n3c2nc2ccccc23)cc1 39964040 IQNIGVZODSMGSS-HSZRJFAPSA-N 458.493 4.343 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399563 AKTUYCORHWHSAW-GFCCVEGCSA-N 488.331 4.202 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)c4ccc(C(C)(C)C)cc4)s3)cc(=O)n2o1 41085773 WLRKUYBUINVEKY-UHFFFAOYSA-N 455.565 4.290 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44899727 FOXCBFBOPSTQDQ-UHFFFAOYSA-N 491.613 4.185 0 40 JIAB Cc1ccc(SCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 44947301 XVTLFUNPKPKSON-UHFFFAOYSA-N 456.593 4.324 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1F 57487577 KJFGHXIFGCOTEK-UHFFFAOYSA-N 459.499 4.465 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 58856803 PVRAFUCJWBZTAJ-OCEWKHMESA-N 466.562 4.033 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc2)c1C(F)(F)F 69592470 NHBNPWYQGWQZAN-UHFFFAOYSA-N 484.475 4.311 0 40 JIAB O=C(CN1N=C(c2nc(-c3ccccc3)no2)CCC1=O)Nc1ccc(Cl)cc1C(F)(F)F 72329636 JIIFWIMMMCQXMJ-UHFFFAOYSA-N 477.830 4.374 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc2c1OCO2 96114701 LSUIFTBMFOTOST-GBXCKJPGSA-N 457.438 4.062 0 40 JIAB biogenic Cc1ccc(CNC(=O)c2ccc3c(c2)[C@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccc2)o1 96156517 MXUMTIUKVBFTKE-HSZRJFAPSA-N 469.545 4.483 0 40 JIAB CCCCOc1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077311 HUMWHQLCZUNJEO-LHQKFFONSA-N 485.580 4.435 0 40 JIAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc2c(c1)OCO2 102272822 BVFDOJYFPPGREA-RKOMNEFPSA-N 450.329 4.021 0 40 JIAB COc1ccc2cc(S(=O)(=O)NCc3nc(-c4cccc(Br)c4)no3)ccc2c1 222821275 DWYITUVWONLVFU-UHFFFAOYSA-N 474.336 4.139 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccccc2)cc1OC 222846004 XRDIOODRGJTCLS-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB C[C@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 223103151 QRYMJGRGYNCMDK-GFCCVEGCSA-N 497.416 4.476 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(CC)cc1Br 223581118 LXBSAQXOXZYQGN-KRWDZBQOSA-N 461.400 4.252 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 223999835 BFEBHMAMAZAWFJ-AREMUKBSSA-N 494.613 4.099 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1 224013413 ZVCUDLNTCZTVDR-UHFFFAOYSA-N 499.608 4.064 0 40 JIAB CCCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 224363323 ZETDFKHAUAZBFU-UHFFFAOYSA-N 479.042 4.030 0 40 JIAB COc1ccccc1OC[C@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 224636709 LFKRUFKFEKRBAJ-IGCAKMCNSA-N 450.560 4.420 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224813603 QNOILVOEEXPIMM-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225166334 BBWYFGLXRWUGHH-MSOLQXFVSA-N 458.986 4.376 0 40 JIAB C[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225627589 YFMVQHAOFOKNTA-GFCCVEGCSA-N 470.498 4.017 0 40 JIAB COc1ccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225676957 XMQCCUGFPWMVKO-SFHVURJKSA-N 491.426 4.395 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21 225725280 YICWEIKTADPOMQ-PGRDOPGGSA-N 472.607 4.193 0 40 JIAB S=C(NCc1ccc(Cl)cc1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225935280 DENWOUJURJCLNJ-UHFFFAOYSA-N 499.050 4.499 0 40 JIAB CC1CCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014892 DUJWPDWFYZXNOF-UHFFFAOYSA-N 496.681 4.351 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(CC(=O)NC(C)(C)Cc3ccccc3)C2)cc(C)c1Cl 257253066 JXLCJEPIBWKTQZ-AREMUKBSSA-N 459.030 4.300 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3ncccc3c2)C1 257263081 LOHXRIGVAHMSGM-QHCPKHFHSA-N 459.590 4.041 0 40 JIAB O=C(O)COc1ccc(C(=O)N[C@@H]2CCC[C@@H](Nc3ccccc3Oc3ccccc3)[C@@H]2O)cc1 257323354 WJUNJWZLTJEHPA-PLXFJCCSSA-N 476.529 4.066 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)CC(C)(C)CC(=O)O)CC2)C[C@@H]1Cc1ccc(F)cc1 257333635 YCJUYJLKSXPIJA-NRFANRHFSA-N 460.590 4.125 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@H](C)c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 260811024 MIRBDGTXYJRUJM-LJQANCHMSA-N 482.602 4.339 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21 408601152 AEMMKXLQVFABHT-LBPRGKRZSA-N 461.349 4.494 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)c(C)cc1Br 408652270 GDGOKZNUGDPOHD-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)cc1 408663273 MYJWWTZJPPIAOU-UHFFFAOYSA-N 458.486 4.073 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c1ccccc1 408921008 QSFQJNYGNKHECZ-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc2OC)cc1 409024546 DHQYCUCEBOQFTE-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(OC)c(OC)cc1Cl 409061128 VUXHHCLXEBPNTB-PXNMLYILSA-N 481.357 4.158 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2C)C(C)C)c1 409061924 KCNGSOONWXDRHI-DSKINZAPSA-N 457.644 4.038 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 409316831 RCEDVIZNSMSQHA-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB O=C(NCC1(c2cccc(C(F)(F)F)c2)CCOCC1)[C@H]1CCCN1C(=O)Cc1ccccc1 501889494 RJHRYEFHFWQQDM-JOCHJYFZSA-N 474.523 4.104 0 40 JIAB CCN1CCCCN(C(=O)c2cc(C)on2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643550716 GOPIQAVDJCPLFN-QFIPXVFZSA-N 461.562 4.371 0 40 JIAB CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)CN(CC)CC)CC1 643560673 ZMBZMXRIKOTYRZ-UHFFFAOYSA-N 494.680 4.015 0 40 JIAB Cc1cc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)COc2ccccc2)n[nH]1 643584174 WEYXALKOUYDSGM-UHFFFAOYSA-N 489.620 4.114 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 914056 YQOXBWUCBJRLTR-UHFFFAOYSA-N 490.581 4.253 0 40 JIAB CCN1C(=O)C[C@H](n2nc(-c3ccc(Br)cc3)n(-c3ccc(F)cc3)c2=S)C1=O 1427960 AVBVAPROSCHOEA-INIZCTEOSA-N 475.343 4.292 0 40 JIAB NCCCCCCCCNS(=O)(=O)c1cccc2c(I)cccc12 1847218 ZMISJCLJPKVFEL-UHFFFAOYSA-N 460.381 4.022 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1cccnc1Cl 2653642 GNGKGDBXDDTPCV-UHFFFAOYSA-N 454.914 4.363 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2690794 SLJLNMXUZDGIKR-UHFFFAOYSA-N 472.472 4.301 0 40 JIAB CCOC(=O)[C@H](CC)Sc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2 2720053 OHELCMCCTJPOEZ-AWEZNQCLSA-N 455.399 4.077 0 40 JIAB CCOC(=O)c1sc(NC(=O)[C@H](CC)Sc2nnc3c4ccccc4n(CC)c3n2)nc1C 2745823 UECDJZMHMZWVMG-HNNXBMFYSA-N 484.607 4.450 0 40 JIAB CCOC(=O)C1=CN(C(C)C)C=C(C(=O)OCC)C1c1cc(Br)c(OC)c(OC)c1 2797065 NARHLLOSHADEBS-UHFFFAOYSA-N 482.371 4.168 0 40 JIAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3217225 COHAHPNWJHSXGB-UHFFFAOYSA-N 481.574 4.373 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)c(=O)n(-c2ccccc2)n1C 3228387 ZEKIKUACOIFMJM-PKOBYXMFSA-N 498.583 4.341 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 3365409 LMNSUKADPPAAKE-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB COCCN(C(=O)Cc1ccc(OC)c(OC)c1)c1nc(-c2cc(OC)ccc2OC)cs1 6904819 XYFZMGBTGXIEOA-UHFFFAOYSA-N 472.563 4.067 0 40 JIAB CC(C)n1nccc1NC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 8704780 STPLKCXWDNPSHC-QGZVFWFLSA-N 468.579 4.213 0 40 JIAB CC(C)OC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1 8717887 NHVCFMJLEKETBI-INIZCTEOSA-N 482.606 4.208 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 8774515 BDQMSTOKANDUKD-IBGZPJMESA-N 490.025 4.006 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)sc1C 9303456 BQNIYTAKYLUVCT-NSHDSACASA-N 499.449 4.496 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)n1-c1ccccc1 9339388 CNIWQCAPOAMGES-UHFFFAOYSA-N 494.598 4.133 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)o2)cc1 9346627 XWCVXWDANRMGGG-OAHLLOKOSA-N 472.592 4.274 0 40 JIAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccccc3)scc12 9381595 FNUUYEPYGUTKGL-UHFFFAOYSA-N 467.934 4.459 0 40 JIAB O=C(NCCc1ccc(-n2cccn2)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9389794 KAPJJPULZHAVRI-UHFFFAOYSA-N 498.967 4.438 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(=O)OC)sc3ccccc23)cc1 9445411 HXXZTURJOQEIFW-UHFFFAOYSA-N 460.577 4.361 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1ccccc1C(=O)N1CCCCC1 9591437 PSRYMWJHVPCNKP-UHFFFAOYSA-N 472.570 4.390 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 9694984 MXGGKOQXELALSS-UHFFFAOYSA-N 450.969 4.391 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2cc(C)ccc21 9752939 QZRMJNQHXGXYAM-SANMLTNESA-N 491.544 4.061 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCc4[nH]c5ccccc5c4C3)c2)C1 9899949 PVZQOMNVHMYVIT-ROUUACIJSA-N 451.592 4.033 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H](C(F)(F)F)C3)cc2)cc1 9931548 VDZCVMQPBGRAAP-MRXNPFEDSA-N 456.486 4.301 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(-c3nc4ccccc4s3)o2)C1=O 9949422 BBSIGLMZPNWQAN-XMMPIXPASA-N 460.515 4.144 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N[C@H](C)c1ccc2ccccc2c1 9953724 IUWBXHDQTURKGW-GOSISDBHSA-N 465.623 4.323 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)cc1C(=O)N1CCCCC1 10112661 HOZXBZNFNVRZRP-UHFFFAOYSA-N 458.580 4.444 0 40 JIAB COc1ccc(S(=O)(=O)CC(=O)N(Cc2cccnc2)c2nc3cc(C)c(C)cc3s2)cc1 10219438 CISVJZQXZMAYDL-UHFFFAOYSA-N 481.599 4.324 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 10371802 RANIIGJJTPJXEV-ZDUSSCGKSA-N 477.435 4.065 0 40 JIAB COc1ccc(C)cc1-c1csc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)n1 10578700 FLKOLWJVSWOLSI-AWEZNQCLSA-N 457.577 4.090 0 40 JIAB Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccco2)cc1 11695902 QLFPVIZDMSPVOM-UHFFFAOYSA-N 467.572 4.219 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N(C)CCc3ccc(OC)c(OC)c3)c2)cc1 12552746 OUVYDOSLJVCUJJ-UHFFFAOYSA-N 498.601 4.136 0 40 JIAB O=C(Nc1ccc(Cl)cc1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1 12561975 LPFNJXUSNKUEFL-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nc2cc(S(N)(=O)=O)ccc21 12603968 ZJEKFIQSQFIWPO-SNVBAGLBSA-N 473.407 4.130 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)COc2ccc(Oc3ccccc3)cc2)ccc1Cl 12634454 XXPUOIWYYDRHBH-UHFFFAOYSA-N 460.939 4.400 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc12 12688899 ISEMNBVQEMFZOU-CQSZACIVSA-N 472.419 4.020 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)NC[C@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O 12752793 AGAAXBBSDWTPOX-YOEHRIQHSA-N 459.637 4.122 0 40 JIAB C[C@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2 12776674 LCIAVYSYQMZAJC-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB CCCCn1c(N)c(N(C(=O)c2cccc(Oc3ccccc3)c2)C2CCCC2)c(=O)[nH]c1=O 12793784 GBTIQUUFIIBWDF-UHFFFAOYSA-N 462.550 4.301 0 40 JIAB Cc1cc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1Br 12894065 USDMZARZSPMUOB-UHFFFAOYSA-N 471.321 4.322 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1cccnc1 13030976 FVTSFQQWHNPXHM-AREMUKBSSA-N 470.577 4.072 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc2)C1 13148391 FQJVLBCSRGKYRL-GASCZTMLSA-N 499.416 4.456 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1 13506229 QWOMJRLORRGKRQ-XMMPIXPASA-N 476.602 4.015 0 40 JIAB COc1ccc(CN(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 13564430 XDGSYHUASAOXAU-XMMPIXPASA-N 493.629 4.171 0 40 JIAB Cc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c(C)n1S(=O)(=O)c1ccccc1 13585943 AFTGCLCRKVBSSN-UHFFFAOYSA-N 459.376 4.450 0 40 JIAB COc1ccc(-c2noc(CNC(=O)Cn3c(Cc4ccccc4)nc4ccccc43)n2)cc1 13692490 ZXRSBHUWAGHJCI-UHFFFAOYSA-N 453.502 4.002 0 40 JIAB CCc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 14153542 XUQXWWDYRQKIIC-UHFFFAOYSA-N 496.629 4.129 0 40 JIAB CCc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2ccc(C)cc2)cc1 14154820 GGFPVGXSTMZEON-UHFFFAOYSA-N 491.657 4.097 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 14170163 SGMTYWLOXRJZME-QHCPKHFHSA-N 494.642 4.220 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c(C)n1Cc1cccs1 14183075 LRUHZAVPILFRJO-SANMLTNESA-N 461.587 4.353 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(I)cc2F)c1 14271036 WQBQGFLWBPMHRW-UHFFFAOYSA-N 458.296 4.344 0 40 JIAB COc1cccc(OCc2nnc(SCc3csc(N(C(C)=O)c4cccc(C)c4)n3)n2N)c1 14710289 BWDJFMYNQXKMTL-UHFFFAOYSA-N 496.618 4.321 0 40 JIAB CSc1cccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)c1 15731793 MSHIPBSWKCBEJH-UHFFFAOYSA-N 493.035 4.388 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(OC)c1 15830622 RIDLQIWAJLFGAA-NNALFKCQSA-N 496.585 4.152 0 40 JIAB CCCCCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 15832120 DXJFJJQWOSZIHI-QGZVFWFLSA-N 484.412 4.441 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CC=C(c2ccccc2)CC1 15933672 XRGNCAATSIMPOJ-UHFFFAOYSA-N 487.625 4.127 0 40 JIAB COc1ccc(-c2ccc(=O)n(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)n2)cc1OC 16845656 KEGQFDLHPZLACW-UHFFFAOYSA-N 458.396 4.045 0 40 JIAB CCN(CC)C[C@H](O)COc1c(Br)ccc2c1sc1nc3n(c(=O)c12)CCCCC3 17903339 KFRNVVMCGVTUOJ-AWEZNQCLSA-N 494.455 4.182 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(OC)c3)nnc2-c2ccncc2)cc1 19823274 HVYKXONBBHJWNX-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)cc1C 20040304 NVDDKCYAGBHVNG-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20098628 SXGVPWBSDOQTOM-AREMUKBSSA-N 499.619 4.002 0 40 JIAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CN2CCc3ccccc3C2)cc1 20242011 STJYCMAECUFWPQ-RUZDIDTESA-N 469.585 4.406 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccccc2C)cc1 20457711 BOWUKNHZTQLRPW-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Oc1cccc2ccccc12 20488663 OSSWATAHHKHRKX-KRWDZBQOSA-N 454.548 4.039 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCCC1=CCCCC1 20644536 PJDRBOWYEIZUIL-UHFFFAOYSA-N 484.666 4.463 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CCc2ccncc2)CC1 20676245 KPWKXTMENSTRHH-MHZLTWQESA-N 470.573 4.128 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1 22089230 MPYJEDLGFLEGDU-KRWDZBQOSA-N 453.637 4.167 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430346 KSUHYVHWJXVBJD-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 22505048 DFVDCARXFWGVBF-UHFFFAOYSA-N 451.504 4.201 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(O[C@H](C)CC)cc2)cc1 22565734 UNDDIPKKCPXWJL-CQSZACIVSA-N 458.609 4.214 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1CC(=O)NCc1ccco1)CSC2 23139328 PKICNCNQEHOSLA-UHFFFAOYSA-N 497.964 4.408 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc(-c4c[nH]c(C(N)=O)c4)cs3)c2Cl)cc1 29872278 DQXZJOQWTJWNGS-UHFFFAOYSA-N 454.943 4.004 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 30834226 MLAJUFHXEJLAMC-PUOSSFLQSA-O 456.566 4.143 0 40 JIAB Cc1nn(CC(=O)Nc2ccc3c(c2)nc(Cn2ccc4ccccc42)n3C)c(=O)c2ccccc12 31819422 VAEZVDHXSILAJB-UHFFFAOYSA-N 476.540 4.233 0 40 JIAB Cc1ccc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)cc1S(=O)(=O)Nc1ccc(F)cc1 32716634 NBEXXCMYDJLOTB-UHFFFAOYSA-N 475.586 4.158 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cc(Cl)c2c(c1)OCCO2 32717055 DOUNWIUCJSWOON-UHFFFAOYSA-N 466.877 4.022 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c(C)c1 32765689 PDQXSQXHOKLLLH-UHFFFAOYSA-N 459.525 4.438 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(NC(=O)Nc3ccccc3)ccc2C)cc1 32925813 MWJBPEKAJKJVRL-UHFFFAOYSA-N 466.563 4.207 0 40 JIAB C[C@H]1CN(c2ccc(CNC(=O)c3cc(-c4ccncc4)nc4ccccc34)cn2)C[C@@H](C)O1 32931466 HFROOCRWTFYBDW-KDURUIRLSA-N 453.546 4.235 0 40 JIAB Cn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33130618 HSNOCQOPLUZYQW-UHFFFAOYSA-N 462.409 4.023 0 40 JIAB COc1ccc(-c2nc(C)c(-c3cc(=O)[nH]c(SCC(=O)NCc4ccccc4)n3)s2)cc1 33170108 YRHNPIMHBRFDCQ-UHFFFAOYSA-N 478.599 4.286 0 40 JIAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3cccc(Cl)c3C)c2N)c(C)o1 33291841 NXBZGRPPTJFKLK-UHFFFAOYSA-N 466.929 4.485 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cccc3C(C)C)C2)c1 33423198 FOYHJHYKVLXDQB-GOSISDBHSA-N 460.596 4.175 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2)c1 34898100 KEQBDUCJEAMSJK-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(Cl)s1 35587829 NASKREOWPADLKQ-UHFFFAOYSA-N 486.999 4.483 0 40 JIAB COc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1 40033033 PLKQITGFTMUXAM-DBXPASCUSA-N 480.589 4.336 0 40 JIAB CCOC(=O)c1sc2ncnc(N3CCC[C@H](C(=O)Nc4ccc(Cl)cn4)C3)c2c1C 40149402 QXRWTZXDRVVPNE-ZDUSSCGKSA-N 459.959 4.080 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 44875102 OWMSPWYCVAWEAD-RUZDIDTESA-N 471.667 4.150 0 40 JIAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1ccc(Cl)cc1 57316670 LDQQPKAVOCXSSJ-UHFFFAOYSA-N 466.287 4.387 0 40 JIAB CN(CC(=O)Nc1cccc(NC(=O)c2ccco2)c1)C(=O)c1ccc(Br)s1 57994780 UXGHKZFPBADRBV-UHFFFAOYSA-N 462.325 4.067 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(Cc1cccc(Br)c1)C1CC1 58003648 NIBBSHBTWSCJJX-UHFFFAOYSA-N 463.397 4.038 0 40 JIAB CCCCCN1N=C(C)[C@H](C(=O)c2ccc(C(=O)[C@@H]3C(=O)N(CCCCC)N=C3C)cc2)C1=O 100115868 CNQMTXVWJLZNIF-FGZHOGPDSA-N 466.582 4.101 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(C)cc2)cc1Cl 100622362 VSVKNUJOZBBXPG-CBGDNZLLSA-N 462.999 4.157 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(OC)c2)=N[C@@H]1c1ccc(F)cc1 103828503 HFZSFOVLJYDIMR-OAQYLSRUSA-N 457.527 4.044 0 40 JIAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@H]1c1ccc(OC)c(OC)c1 103828767 PETIOWNEYZUXBJ-NRFANRHFSA-N 470.547 4.173 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 217533430 VGMMKDDXOGBKOM-JVAFGIKQSA-N 469.541 4.154 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H](Cc2ccccc2)C(=O)NC)cc1 222874018 OYUAHCKCUSBBFD-AREMUKBSSA-N 460.574 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223252462 ZNVJMGICNOPKKJ-IBGZPJMESA-N 470.635 4.169 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1 223495639 XFWWJLBSRALTJQ-UHFFFAOYSA-N 492.519 4.234 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCOc3cccc(C)c3C)c2)cc1 223960251 MYYIKZVYIIKOOF-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 224028173 SGEIDMITFOHXAF-JOCHJYFZSA-N 454.567 4.080 0 40 JIAB CSc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224806480 VLJRMJQWUSAWRP-UHFFFAOYSA-N 488.606 4.323 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2C2CCCC2)c(C)n1CCCN1CCOCC1 225012092 UCAMZTXWEYIDAE-JWQCQUIFSA-N 467.683 4.137 0 40 JIAB CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225063454 YGKIKFFJFCVJRL-MRXNPFEDSA-N 481.818 4.467 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 225190532 NKFZDSAVRMVHFQ-INIZCTEOSA-N 465.363 4.301 0 40 JIAB CC(C)c1nccn1CCC(=O)N1CC[C@H](Oc2ccc(F)cc2)[C@@H](CC(=O)N2CCCCC2)C1 257208204 BLDGLYSBCOZVGH-URXFXBBRSA-N 484.616 4.234 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CCN(C(=O)Cc2ccccc2)CC1 257255494 KHSINWBCSJXPBJ-DEOSSOPVSA-N 474.601 4.322 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)CN(C)Cc4ccc(F)cc4)C3)o2)cc1 257259415 KYGNLMCCVYGOTM-NRFANRHFSA-N 451.542 4.251 0 40 JIAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccccc3)CC(=O)O)CC[C@@H]2O)c1 257270366 MTXILHNPUKCXLG-ZODMCCGTSA-N 452.595 4.298 0 40 JIAB O=C(c1ccccc1Cn1cccn1)N1CCC2(CC1)C[C@@H](Oc1cccc(Cl)c1)CO2 257284065 PBCHGAHWKQTQOT-JOCHJYFZSA-N 451.954 4.428 0 40 JIAB O=C(CN1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 257338025 YVMPAOBSWOPAHX-GGAORHGYSA-N 459.384 4.228 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1C(C)C 260917274 CWUFMTTYHPFTAY-SJORKVTESA-N 450.576 4.298 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NCC(C)C 408609808 SBTRFJCWJTZBET-UHFFFAOYSA-N 461.349 4.351 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1 408615348 PFMKNAHKRFQZGK-FQEVSTJZSA-N 457.530 4.007 0 40 JIAB O=C(COC(=O)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 408664205 OAIAQIAPXRVDTB-LBBLCWLJSA-N 489.307 4.136 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)c(C)c2)cc1 408679950 XBDSSWPLZSMEAD-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702663 CGNMJHGCNOSRKG-QGZVFWFLSA-N 468.531 4.043 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 409001415 IGTZWPBYKJYTEH-QHCPKHFHSA-N 476.529 4.371 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409205924 RDYVEPOKDYEJPE-OFNOZLENSA-N 468.531 4.310 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2Cl)cc1 409408600 KALOJDFLHIWQBX-UHFFFAOYSA-N 484.021 4.407 0 40 JIAB Cc1cccc(C(=O)Nc2ccccc2C(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c1 505691930 MQMPJVMMYDWXGU-UHFFFAOYSA-N 466.541 4.327 0 40 JIAB C[C@H](CC(=O)Nc1cccc(N2CCCC2)c1)NC(=O)c1cn(C)nc1-c1ccccc1Cl 517487604 MNHJQEJPEJOUQM-QGZVFWFLSA-N 465.985 4.488 0 40 JIAB Cc1cc(NC(=O)c2cc3c(s2)-c2ccccc2C(C)(C)C3)n([C@@H]2CCS(=O)(=O)C2)n1 588357061 FIHQKMDZHYTPMG-MRXNPFEDSA-N 455.605 4.366 0 40 JIAB COc1ccccc1N(C)CCC(=O)N1CCN(C(C)C)CCCN(C(C)=O)c2cc(F)ccc2C1 643558216 LZOFUVIAMMDCQP-UHFFFAOYSA-N 498.643 4.156 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2cccc(OC)c2)Cc2ccccc21 643589247 SQSAFHAVRIOCAH-UHFFFAOYSA-N 474.623 4.220 0 40 JIAB CC[C@@H](CNC(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1)Oc1cccc(Cl)c1 1562153332 LJQPCOPASSJRHY-DAYGRLMNSA-N 453.008 4.385 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 675610 STYXWWGTRYGQKR-UHFFFAOYSA-N 460.408 4.151 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2c1C 909212 JWGQAFVXJRTIGT-AREMUKBSSA-N 480.547 4.471 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccc(OC)cc2)cc1 921420 PATZLXONDVLNGV-RUZDIDTESA-N 474.561 4.331 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(C)[nH]c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 970906 OEHSNJDJCMUDHQ-CBYYHRJHSA-N 485.609 4.321 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1OC 980809 GWIZUBHVSZZFDP-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 1374615 KMHJSVXJUCTHQH-HSZRJFAPSA-N 460.582 4.432 0 40 JIAB COc1cccc(C(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 1378133 FPXHZNSDSQKSBQ-UHFFFAOYSA-N 470.525 4.193 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1 2640965 FAGZBFTVNNMHNI-IBGZPJMESA-N 470.591 4.064 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(c3ccc(C)cc3)C1=O)oc1ccccc12 2646754 XLXJTVFQYBZVMY-SANMLTNESA-N 457.486 4.309 0 40 JIAB Cc1cc(C(F)(F)F)nn1[C@@H](C)C(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCCCC3 2778771 YEKFYWOGWXMFEE-LBPRGKRZSA-N 467.517 4.280 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 3242169 MGOCMIWEJSFXFZ-ZDQFFALBSA-N 484.552 4.118 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)Nc1ccccc1C(F)(F)F 3269430 IFTZGUSZHRWBAH-SFHVURJKSA-N 476.476 4.290 0 40 JIAB O=C(NC(=S)Nc1ccccc1NS(=O)(=O)c1cccs1)c1cccc(Br)c1 3281381 KBASGEXTXPHGHG-UHFFFAOYSA-N 496.433 4.438 0 40 JIAB O=C1CS[C@]2(C(=O)N(CN3CCCCC3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 3669478 JLNYIXZDUFJPFE-JOCHJYFZSA-N 461.509 4.428 0 40 JIAB O=C(c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4019530 YSDCQNVXTAGNPT-OAGGEKHMSA-N 498.347 4.226 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 6878410 DEPQDFDBBAIZCX-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB CC(C)COC(=O)[C@H]1[C@H](c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)OCC(C)C)C(=O)C[C@]1(C)O 8438598 ICIVDNVOXDDQQT-IDIXZGLXSA-N 460.611 4.422 0 40 JIAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOC(C)C 8612098 HCQYZAMPTQLLDB-MHZLTWQESA-N 460.530 4.064 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2ccc(F)cc2Br)c1 8746221 FUWPUIRSCWEKAN-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(Cl)c(NC(=S)NC(=O)c3ccc(F)cc3)c2)cc1 9183526 YJQOGTOYVZOZIZ-UHFFFAOYSA-N 493.969 4.415 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2Cl)cc1 9236783 PBTMFYXNONDHFH-IRXDYDNUSA-N 494.802 4.409 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1cnc2ccccc2n1 9245780 CBBYTTUQZDMBDA-UHFFFAOYSA-N 479.606 4.047 0 40 JIAB COc1cc([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc(OC)c1OC 9293572 ZAEMLTMWNQZYSP-RPBOFIJWSA-N 483.528 4.220 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(CCc3ccccc3)c(=O)c2n1 9299927 WYNBDLGDNVYASM-UHFFFAOYSA-N 461.591 4.203 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(Br)cc2)s1)Nc1ccc(F)cc1 9365755 DSWMITZHPJKZAV-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB COc1ccc(-c2nc(SCc3ccc(C(F)(F)F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 9382393 KRQGWTBVOZLHIY-UHFFFAOYSA-N 488.491 4.014 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c(C)n1Cc1ccco1 9464811 TYZORJSINVJEPU-QFIPXVFZSA-N 464.547 4.362 0 40 JIAB O=C(/C=C/c1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 9467785 JTBLXDGDIVKQTP-WRJNCIKXSA-N 453.520 4.301 0 40 JIAB COC(=O)Cc1csc(NC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)n1 9530802 BCCQYLLDUYTLRJ-UHFFFAOYSA-N 468.531 4.498 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCCCC2 9599760 FKEBUGRTLADKGN-UHFFFAOYSA-N 489.663 4.050 0 40 JIAB O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9663652 SNUCRILVTWIAIH-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB CCc1cccc(CC)c1NC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)CC1 9698811 KIBHYPPTMVAUKD-QHCPKHFHSA-N 461.606 4.350 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)C2CC2)cc1 9724838 PWYJDEWELJINTJ-UHFFFAOYSA-N 480.542 4.030 0 40 JIAB CCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2cc(Br)ccc21 10059107 JJPJKPWUMDQDCP-SFHVURJKSA-N 453.130 4.039 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cccnc2Cl)sc2c1CC[C@H](C)C2 10801684 MMPFVEXRVIFQKR-RYUDHWBXSA-N 450.944 4.282 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cc1 11617239 WJZYIOVYBOYKQJ-UHFFFAOYSA-N 462.572 4.407 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=O)Cc3c(C)noc3C)c2)c1 12552298 RDTKPCLGCOIFDB-UHFFFAOYSA-N 478.368 4.344 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NC[C@@H](c2ccccc2)N(C)C)cc1 12644018 VDNCVHCARZUCEK-VWLOTQADSA-N 499.640 4.455 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 12684055 CPASIKQQQCIEKP-UHFFFAOYSA-N 469.651 4.405 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1CCC(=O)O)C(=O)Nc1ccc(F)c(Cl)c1 12771947 NSAXNXWFJTXAKB-SNVBAGLBSA-N 454.936 4.393 0 40 JIAB O=C(OCCN1C(=O)CNC1=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2 12847707 XSTJWKZZUAMCBD-DTQAZKPQSA-N 461.905 4.084 0 40 JIAB C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCc3ccco3)C(=O)N21 12882036 KQFSFRDYQCJTNU-QRQCRPRQSA-N 454.486 4.145 0 40 JIAB biogenic O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1cccc(S(=O)(=O)NC2CC2)c1 13002725 DWSNTLOKOVJJMC-UHFFFAOYSA-N 481.521 4.446 0 40 JIAB CCC(CC)C(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)CC1 13083225 QCRRUPIHWWPPGV-UHFFFAOYSA-N 477.396 4.424 0 40 JIAB Cc1csc(NC(=O)CSc2nnc3c4ccccc4nc(Cc4cccs4)n23)n1 13086093 YYBYIOXWQOMNEW-UHFFFAOYSA-N 452.590 4.426 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ncc(Cl)cc1Cl 13129671 VHXDRNTZYKIRKT-UHFFFAOYSA-N 477.270 4.201 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OCC)cc2)c(C)c1 13646576 JBUJZAIYZMTMKV-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 13672835 ZHLVQHBGBQPRTK-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 13678015 CFFJOFUYHXJFGV-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)Nc1ccc(Cl)cc1)N1c3ccccc3C(C)=C[C@H]21 13681247 GIGLQGALMIHAOR-KAOXLYBCSA-N 463.965 4.354 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)cc1F)c1ccc(Cl)cc1 13847478 LLUWLQHRHMGSCF-UHFFFAOYSA-N 463.756 4.427 0 40 JIAB CC(=O)N(c1nc(Cn2nnc(-c3ccc(Br)cc3)n2)cs1)c1ccccc1F 14072310 GCRZSAUVWVVYJI-UHFFFAOYSA-N 473.331 4.431 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19222048 XSSMTEBXNXCEEU-SANMLTNESA-N 480.547 4.158 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc12 19940859 KXUMJWNJFYURIX-VWLOTQADSA-N 454.578 4.394 0 40 JIAB Cc1nnc2c(=O)n(CCNc3ncc(C(F)(F)F)cc3Cl)c3ccc(Cl)cc3n12 20218972 RZSANSNOPKTWBK-UHFFFAOYSA-N 457.243 4.185 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1 20452519 WLJZXONBPXBKLN-IBGZPJMESA-N 483.428 4.127 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 20492520 BKKCDZZZHCSXOC-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CSc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccccc5F)nnn4c3c2)cc1 21352079 IWJWQNWGNWDOPP-UHFFFAOYSA-N 459.506 4.441 0 40 JIAB Cc1ccc(-c2cc(C(=O)OCC(=O)NCc3ccccc3CN3CCOCC3)c3ccccc3n2)o1 21729964 TZZAABJXKKMFMA-UHFFFAOYSA-N 499.567 4.109 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1C 22539571 XGPZHVOIIGNSMF-PXDATVDWSA-N 450.604 4.379 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N(Cc1ccc2c(c1)OCO2)C1CCCC1 32678917 UUGORBNTFLTJTJ-UHFFFAOYSA-N 459.546 4.437 0 40 JIAB CC(C)c1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C 33705372 SRVFCYSRDDETOI-OAHLLOKOSA-N 455.559 4.299 0 40 JIAB CCc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cccc(Br)c2)cc1 35504064 SQDJOVLPYWQTMJ-UHFFFAOYSA-N 451.324 4.151 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2)cc(C)c1F 36053294 HVVFOIMYSXWIKX-UHFFFAOYSA-N 470.494 4.322 0 40 JIAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 37143094 NGJQAJQXGIYIJZ-QHCPKHFHSA-N 478.574 4.046 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)NC[C@H](C(C)C)N2CCC(C)CC2)cc1Cl 40090778 DEUSQRHYZXGOBJ-HXUWFJFHSA-N 450.052 4.194 0 40 JIAB CCC(=O)O[C@@]1(C(=O)CCl)[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C 44074919 BDSYKGHYMJNPAB-NXPAXQQUSA-N 484.967 4.051 0 40 JIAB O=S(=O)(NC[C@@H](c1ccco1)N1CCCC1)c1c(Cl)cc(Br)cc1Cl 48310393 CGUVOOBXMYZTDC-AWEZNQCLSA-N 468.200 4.464 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@@H](C)C(=O)N(C)C)c2c1C 57763593 VDQVJZIKFVVJHM-AWEZNQCLSA-N 458.609 4.357 0 40 JIAB CCc1noc(CCCC(=O)O[C@@H](c2ccccc2)[C@@H](C)N(C)S(=O)(=O)c2cccs2)n1 62564159 QMDKWSTWZYUJNX-OPAMFIHVSA-N 477.608 4.010 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)NCC1(N2CCOCC2)CCCCC1 72280739 HTCKRNNKXHSQIM-UHFFFAOYSA-N 496.608 4.113 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1O 96114594 QLIGKKFGBZNLDC-HNNXBMFYSA-N 460.438 4.329 0 40 JIAB biogenic COc1ccc(/C=C2/SC(=O)N(CCNC(=O)CCSc3ccc(C)cc3)C2=O)cc1OC 96585618 WVTZULOMXOPOHJ-RCCKNPSSSA-N 486.615 4.347 0 40 JIAB COc1ccc2c(c1)c(CC(=O)N[C@@H](C)[C@H](C)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1 97552126 LCPAAWPEKOOLDI-ROUUACIJSA-N 498.023 4.068 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@@H]31 100971975 NVFRQJXBFCSRFQ-WWUUMWGSSA-N 496.560 4.393 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 101406616 FUISCGUEUBDJNY-IBGZPJMESA-N 462.531 4.445 0 40 JIAB CCOc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 103158092 GVSIFKKHTIDISQ-YMVVMYQSSA-N 452.551 4.258 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3cccc(O)c3)c3ccccc3C2=O)c1 103445078 LIAMYNDFNAABPO-ULJHMMPZSA-N 491.569 4.063 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222549880 PJOJXUWDSZQJAE-NRFANRHFSA-N 458.986 4.376 0 40 JIAB CCCOc1ccc(N(CC(=O)N[C@@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 223089114 XLCBCXNICJJUGE-DEOSSOPVSA-N 458.624 4.388 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 223289090 BXTCEPQWXZLWDQ-UHFFFAOYSA-N 494.613 4.483 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223481642 HXVSTFMSXSSDHQ-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 223495331 DRIPVVULOUANCX-DEOSSOPVSA-N 476.548 4.263 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)s1 223556184 WLUWBPGYGXGVBJ-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 224638582 MTBLNCSPRLKICJ-QHCPKHFHSA-N 450.579 4.257 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(OCc2ccccc2)cc1 224813785 IAYQJBNOIIFHIW-UHFFFAOYSA-N 492.519 4.367 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(Cl)c1 224816203 DPTZIUXWLIVAGU-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224892895 WXVOXFQCXOMISJ-OAHLLOKOSA-N 476.904 4.419 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225030385 MOZCHHKYKSPCGJ-KRWDZBQOSA-N 477.399 4.088 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccc(F)cc2)cc1 225449725 YFZNNGSDRQDMBP-UHFFFAOYSA-N 480.612 4.320 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225564821 LXNQKELBUILKOF-KRWDZBQOSA-N 463.965 4.395 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1NC(C)=O 225861729 GGTGWXIXBDPEFO-UHFFFAOYSA-N 483.615 4.140 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1C)c1ccc(S(C)(=O)=O)cc1 225866626 KYMCMLJNGGNYLO-NRPPHEFGSA-N 466.559 4.030 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccc(Cl)cc1 408550143 BVTKFEKPSGOBCA-UHFFFAOYSA-N 473.938 4.360 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408641682 KZVTVUQQPLEPFP-INIZCTEOSA-N 459.340 4.254 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 408661926 WLRLIADWHKAKSJ-DZGCQCFKSA-N 479.758 4.194 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1OC 409227404 YFCPTUIBEALIPA-LICLKQGHSA-N 462.321 4.386 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c(C)c1 409350420 XSXDYJCRDCBMOP-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c(OC)c1 409383920 PABBZGNDRFZRSQ-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(C)c(-n3cccn3)c2)Cc2ccc(F)cc21 618017806 QDIPQRSZZLGEDT-UHFFFAOYSA-N 491.611 4.429 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3csc(N)n3)CC2)C(=O)N1 643580381 WIFYICZDLBEFJJ-FQEVSTJZSA-N 484.666 4.284 0 40 JIAB O=C1c2ccccc2C(=O)N1CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 1454677 POGCEZIEUNRRPW-UHFFFAOYSA-N 473.579 4.324 0 40 JIAB CCCCc1ccc(N(C(=O)CCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccc2)cc1 1791993 UUCBDEDKTWPUMP-UHFFFAOYSA-N 490.581 4.437 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC)[C@@H](c3ccc(OCc4ccccc4)c(OC)c3)N2C1=O 2701059 YYINBVZKMFWTMH-IFMALSPDSA-N 466.559 4.486 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)cc3N2)cc1OC 3011072 SMIVNIIULXPKKL-JXFKEZNVSA-N 460.456 4.491 0 40 JIAB CC(=O)c1ccc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3257240 FAIJVBAAFCZEER-UHFFFAOYSA-N 457.573 4.399 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3)N1CCCCC1 3318980 PEHAKMGOCIPYJC-UHFFFAOYSA-N 453.633 4.490 0 40 JIAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)c1C 3355593 YCXWDXFLUZYXJW-UHFFFAOYSA-N 494.931 4.245 0 40 JIAB Cc1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nc1-c1ccc(F)cc1 3438606 QFBJEMNKDRBXPL-UHFFFAOYSA-N 495.985 4.184 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)cc1 3538416 UNHIKEASFPTCNB-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1O 3656012 LWAXURAKEQKDDM-XMMPIXPASA-N 471.465 4.371 0 40 JIAB CCn1c(SCC(=O)N2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6153392 UBHUFBVAWMMWSX-UHFFFAOYSA-N 498.674 4.302 0 40 JIAB O=C1OC(c2cccc(I)c2)=N/C1=C\c1cc2c(cc1Br)OCO2 8387308 ZVXZYAFEBHTSFJ-ACAGNQJTSA-N 498.070 4.127 0 40 JIAB COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3sc(C)nc3c2=O)cc1OC 8955238 AFGMDIGQIFLTQA-UHFFFAOYSA-N 470.938 4.138 0 40 JIAB C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 8964505 JDITZWADFKGZGB-MZVXAZASSA-N 484.637 4.057 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2F)cc1C 9226061 BYAWRPWGKFVMMQ-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB COc1cc(/C=C/C(=O)O[C@H](C(=O)NC2CC2)c2ccccc2)ccc1OCc1c(C)noc1C 9516422 BFRIADTZUKDQQK-MQVOTRGWSA-N 476.529 4.455 0 40 JIAB CCc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)cc1 9606386 QSCIOYUQSIUJHH-UHFFFAOYSA-N 462.579 4.068 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)nc12 9714902 OKIADIZVIQYTTL-UHFFFAOYSA-N 469.544 4.367 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(C[C@H]2CCS(=O)(=O)C2)o1)c1ccccc1 9726436 UUCJGRMRLYLDQT-IVZQSRNASA-N 467.572 4.244 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1SCc1cccs1 9745986 LOGQABVOWKQJCB-UHFFFAOYSA-N 474.629 4.314 0 40 JIAB O=C(O)CCCC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1nc2ccccc2[nH]1 9960929 JVFQMDFXJHYNAW-SFHVURJKSA-N 455.312 4.258 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)c4cc(C)n([C@H]5CCS(=O)(=O)C5)c4C)c(=O)c23)cc1 10109309 XBJLSLKOBXQNST-IBGZPJMESA-N 495.626 4.094 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10333406 VFLVMWVQMLEQHU-UHFFFAOYSA-N 497.592 4.430 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 11614739 OXEQUSCZNZYAFB-DEOSSOPVSA-N 494.588 4.404 0 40 JIAB CC1CCN(C(=O)CN2C(=O)N(c3ccc(C(C)C)cc3)S(=O)(=O)c3ccccc32)CC1 12414811 AOXISCOAYGCBKE-UHFFFAOYSA-N 455.580 4.204 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3cc(OC)ccc3OC)n2C)cc1 12523546 LDLZBBZZAOPGIK-UHFFFAOYSA-N 455.584 4.076 0 40 JIAB CCN(Cn1nc(-c2ccc(C)cc2)n(-c2ccc(Cl)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12561325 JBOXJOAKDUTKDQ-FQEVSTJZSA-N 477.055 4.499 0 40 JIAB O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1)C1=Cc2ccccc2CC1 12605737 UUNFNTHCWPFMIE-UHFFFAOYSA-N 458.536 4.356 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 12819504 WGBOXIUEVIXKTB-OAQYLSRUSA-N 480.030 4.155 0 40 JIAB CCOc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1 12852346 YSYKHNZLINYXTE-MHZLTWQESA-N 455.514 4.203 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3cnn(-c4ccc(OCC)nn4)c3C)CC2)cc1 13020304 HSMVWARUUWVBPP-UHFFFAOYSA-N 463.582 4.253 0 40 JIAB COc1ccc(CCNc2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)cc1OC 13040542 PCIZJTJXOCDHGT-KRWDZBQOSA-N 482.650 4.320 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(Br)cc1)N(Cc1cccs1)Cc1cccs1 13096576 UYDARSLFPDEXOR-UHFFFAOYSA-N 499.477 4.470 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3ccc4c(c3)CCC4)ccc2OC)cc1 13098702 YHIJQBFSKPBFHB-UHFFFAOYSA-N 482.558 4.011 0 40 JIAB O=S(=O)(c1ccc(-c2csc(Cc3nc4ccccc4s3)n2)cc1)N1CCOCC1 13102136 VPZMBAMKTWSWLV-UHFFFAOYSA-N 457.602 4.032 0 40 JIAB O=C([C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 13113010 ICUUZYJJQFUWGK-JOCHJYFZSA-N 460.559 4.279 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 13501255 YLSQOBIRTZKDIV-UHFFFAOYSA-N 478.641 4.372 0 40 JIAB COc1ccccc1NC(=O)c1nnc2c(-c3ccc(Br)cc3)c(C)nn2c1C 13635802 JUCULLSVHIELEO-UHFFFAOYSA-N 452.312 4.432 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C)c(Cl)c2)cc1 13674934 ABKDERAQAHIBIJ-UHFFFAOYSA-N 478.058 4.144 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cccc(NC(C)=O)c4)cc3s2)cc1 13728643 IBYHEUQGEJLQMM-UHFFFAOYSA-N 496.570 4.316 0 40 JIAB CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)n1Cc1ccccc1)N(C)C 14197863 AZRBOYZYICVNMV-HRAATJIYSA-N 463.607 4.370 0 40 JIAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2sc3ccccc3c2Cl)c(=O)[nH]c1=O 14653493 WQBKBYJPOCEULS-UHFFFAOYSA-N 472.954 4.227 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OCC)cc2)cc1 15922154 GDBMSWBNIMLFAG-RUZDIDTESA-N 480.586 4.238 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1)oc1ccccc12 16050828 OKWWPUKRBZPVIA-OAHLLOKOSA-N 458.470 4.357 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3cc(OC)ccc3OC)ccc21 16162882 RJQRFQRCAJLTDM-UHFFFAOYSA-N 481.574 4.091 0 40 JIAB COC(=O)c1ccc([C@@H](c2c(NC(=O)c3ccco3)sc(C)c2C)N2CCN(C)CC2)cc1 19312332 FDIBHDXOTQQTTN-QFIPXVFZSA-N 467.591 4.334 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1C 20394730 YYOPOWLELAYKAQ-UHFFFAOYSA-N 465.553 4.456 0 40 JIAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)c3ccccc3Cl)ccc21 20533597 VCTSINYAJYGNSA-UHFFFAOYSA-N 474.996 4.239 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20675658 KRXVZXSCURXQGF-PKTZIBPZSA-N 495.576 4.368 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1 20898279 VFKKIZXNCWGNQD-UHFFFAOYSA-N 462.615 4.457 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c(OC)c1 21571145 ONWDMEFZMQUKIY-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB CCOc1ccc(-c2nnc(SCc3csc(-c4cccc(OC)c4OC)n3)n2N)cc1 22221661 QYIKLRITYVTZBG-UHFFFAOYSA-N 469.592 4.491 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232678 KZRMZDYJMBMSOD-UHFFFAOYSA-N 492.956 4.471 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1Cl 22576342 ZLPYDATTXROGQU-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCO4)n2)cc1 23126844 VNJCYMBYMQEXFN-UHFFFAOYSA-N 455.517 4.327 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 32640341 ZSNUWAARVHJWSX-MOPGFXCFSA-N 498.457 4.011 0 40 JIAB c1ccc(-n2ncc3c(N4CCN(Cc5csc(-c6ccsc6)n5)CC4)ncnc32)cc1 32888344 WEEQKIKMNVXNPO-UHFFFAOYSA-N 459.604 4.323 0 40 JIAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(Cl)c4C)nc3s2)cc1 32996096 IZUCQXCGNAANOG-UHFFFAOYSA-N 455.927 4.110 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)cc2)cc1C 33620808 TZZWXUUSNZCISU-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 34889893 QQFMEOHXQIKKJO-KRWDZBQOSA-N 489.601 4.128 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1 38752885 DHNMOUNGFNFFCE-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 38754072 QFMYUVNEGGQOOB-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC 40288391 RUJJITPMRWLFEM-SFTDATJTSA-N 451.548 4.326 0 40 JIAB CSc1ccc(-c2noc(Cn3ncn4nc(-c5ccccc5Cl)cc4c3=O)n2)cc1 49004335 FYAVLEDPDDHFHR-UHFFFAOYSA-N 450.911 4.032 0 40 JIAB COc1ccccc1NC(=O)Cn1cnc2sc(-c3nc(-c4cccc(C)c4)no3)c(C)c2c1=O 49421745 PYFBKROKXNVRQD-UHFFFAOYSA-N 487.541 4.439 0 40 JIAB O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 62647237 TYCYQTNNAVHARR-UHFFFAOYSA-N 498.505 4.424 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1nnn(CC(=O)Nc2ccc(Br)cc2)c1C 67322628 HUWSPJNTCAJRPN-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1cc(F)ccc1Cl 67689496 ZFYMUUBYJBGXSF-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc3ccsc3c2=O)c1 67689947 HODIQDCZPPQGAQ-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2sc(N(C)C)nc2C)cc1 96114682 CMGYQOBDKOXIET-NQIIRXRSSA-N 477.542 4.164 0 40 JIAB biogenic COC(=O)C[C@H](c1ccc(Br)s1)c1c(O)n[nH]c1Cc1ccc(OC)cc1 96118355 HPBRFIPFSJSGGU-CYBMUJFWSA-N 451.342 4.234 0 40 JIAB O=C1N[C@@](Nc2nc3ccc(OC(F)(F)F)cc3s2)(C(F)(F)F)C(=O)N1Cc1cccnc1 96231151 UQCINMYGRCYZLV-MRXNPFEDSA-N 491.373 4.012 0 40 JIAB OC1(c2ccc3c(c2)OCO3)C[C@@H]2CC[C@@H](C1)N2Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 100487360 FVNJRXCKQBMIPY-ROUUACIJSA-N 473.451 4.499 0 40 JIAB O=c1ccn2c(n1)O[C@H]1C[C@H]2O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 103914650 MUDQONRXMZQBNP-KYPHJKQUSA-N 452.510 4.301 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 107963767 MUKZBPQTTDGROE-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccc(OC)c(OC)c3)c2c1 215697231 ZVEBJNZRSJQUJD-XYGWBWBKSA-N 499.567 4.324 0 40 JIAB CCc1ccccc1N(CC(=O)N(C)Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 216383322 BCLLBPIFBCKOFY-UHFFFAOYSA-N 496.629 4.429 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(Cl)c1 222883024 VLPDMQGWSOVLJZ-XMMPIXPASA-N 466.965 4.114 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)s1 222893767 XPPNWLKDWGAFLY-UHFFFAOYSA-N 476.649 4.409 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)C(=O)NCCCO)cc1 223284648 ZWJPHZKLLGSZOO-SANMLTNESA-N 495.019 4.030 0 40 JIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1 223617772 WUFSCKXBMSQNTN-UHFFFAOYSA-N 477.970 4.295 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223697065 CGGVRXUFNUUDPH-LEWJYISDSA-N 474.508 4.427 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 223798722 YVNSNEQLRJYVRZ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 223996564 BKPITYBYVWVSAG-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 224155221 RYEUJIACSNFFMM-OAHLLOKOSA-N 465.363 4.299 0 40 JIAB C[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1)c1ccccc1 224716581 PZWSHPYZRCYQKG-SNVBAGLBSA-N 457.364 4.137 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)cc1 224745611 CRKFOEDCSRVOLE-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(OC)c(C)c1 224876187 IVVVLLHIVLVGQQ-QFIPXVFZSA-N 479.042 4.466 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)cc1I 224955077 RLUXDPOPNVOCLO-UHFFFAOYSA-N 472.348 4.091 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1 225013538 NQBSDHOYRLNYPS-UHFFFAOYSA-N 493.629 4.359 0 40 JIAB O=C(Cc1cccc(Br)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 225616408 FKDFKEIXBQPIDB-UHFFFAOYSA-N 451.386 4.195 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225851386 QIKUYYVAYFXXSF-KRWDZBQOSA-N 466.884 4.359 0 40 JIAB CC(C)Cc1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)n(C)n1 257218564 DDOZDDXCYALSGY-CPJSRVTESA-N 484.616 4.070 0 40 JIAB COc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccc(-c4cncnc4)nc3)CC2)cc1 257258852 KVUBORBALGBKDB-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB Cc1ccnn1CCC(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 257293546 QQADNSQFVLDPFZ-IBGZPJMESA-N 452.990 4.164 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccccc2CN2CCOCC2)C1 257341088 ZIULHDGDMWTAJG-HSZRJFAPSA-N 472.589 4.429 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1C 408555543 BARBVDMNQKSYLF-HNNXBMFYSA-N 499.402 4.335 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)c(OC)c1 408601092 FEQLJDYCWFQCLY-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCCNC(=O)c1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1C 408624716 RHIRLTVIIQONMC-UHFFFAOYSA-N 491.657 4.231 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NC(c1ccccc1)c1ccccc1)S(C)(=O)=O 408629559 DKICBAXNUOISNN-UHFFFAOYSA-N 458.967 4.020 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 408648423 XZOTXUITZMTUIE-NSHDSACASA-N 471.724 4.190 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408650905 BWDHNSDDFXTHOV-FWDYTFEUSA-N 488.584 4.496 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@@H]2C1 408673721 XSXSUCYBKGKMTO-FFZOFVMBSA-N 478.932 4.144 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(N2CCOCC2)cc1 408705684 LHHVWAOAAHJMPZ-UHFFFAOYSA-N 471.966 4.230 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 408920623 KOYCBPBWJCXCMG-UHFFFAOYSA-N 487.984 4.023 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O)Nc1ccccc1F 409201818 OEFTWROPQXGTPL-FYJGNVAPSA-N 463.440 4.075 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2cc(C)ccc2OC)n1C 409351160 ZSOIWPXHZOEOIJ-UHFFFAOYSA-N 456.568 4.149 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O)N1CCCCC1 409353613 OEIQHSALQTZDTN-MHWRWJLKSA-N 476.917 4.110 0 40 JIAB Cc1ncncc1C(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912797 HVXGMENWJQJROT-UHFFFAOYSA-N 465.642 4.168 0 40 JIAB COc1cc2c(cc1O)CCN[C@@H]2C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1C 2060993607 MSVRQPPBJYVNIZ-IKPGRFEGSA-N 452.595 4.250 0 40 JIAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)c(=O)[nH]c2cc1C 879039 ZLLQLPGYSIAKIU-UHFFFAOYSA-N 451.592 4.406 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 980923 AXQKXRRQUVKJKI-RANIVTSPSA-N 495.532 4.407 0 40 JIAB CC(C)c1ccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc5c(c4)OCCO5)C3)n2)cc1 1359953 LXBCQEYKJNQQQO-IBGZPJMESA-N 469.563 4.200 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(F)cc3)=CC(=O)N2[C@@H]1c1ccc(OC)cc1 1442390 NBJWGOCILQSPEP-JOCHJYFZSA-N 495.532 4.180 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 2092944 YAFZCMWIBLGFSP-HSZRJFAPSA-N 477.538 4.431 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cc(OC)ccc2OC)s1 2345619 KZYVRLDEHOEYFJ-FQEVSTJZSA-N 463.515 4.282 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2Cc2ccco2)c1 2453561 BBALFUIDRWDAQI-UHFFFAOYSA-N 450.520 4.334 0 40 JIAB Cc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(NC(=O)CCCC(=O)O)nn32)cc1 2486754 UHOIDCMOFOJFLY-LJQANCHMSA-N 451.914 4.489 0 40 JIAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NCCc3ccc(Cl)cc3Cl)C2=O)cc1 2658139 RDPSORBQIKWSJK-XMMPIXPASA-N 476.404 4.417 0 40 JIAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1)Nc1ccc(F)cc1 2728843 DFQZKEMAFYFGSI-NRFANRHFSA-N 453.420 4.470 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccc(SC(F)F)cc2s1 3262690 ZNOGNQLQQJTQIR-UHFFFAOYSA-N 499.586 4.193 0 40 JIAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1C 3371022 RRACYEJSQXQMJA-QZTJIDSGSA-N 494.009 4.103 0 40 JIAB COc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3614715 FURUFXYYTPGZFM-MHZLTWQESA-N 485.540 4.329 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@H](Cc3c[nH]c4ccccc34)C(=O)N12)NCc1ccco1 8661758 UQUFDEPLDKLHPL-JOCHJYFZSA-N 483.553 4.012 0 40 JIAB Cc1ccccc1-n1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1N1CCOCC1 8720426 KOLKMJSSKOKINQ-UHFFFAOYSA-N 458.971 4.129 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1 8755589 IWSXVSOFRTWMPF-GOTSBHOMSA-N 490.629 4.307 0 40 JIAB COc1cc2c(c3oc(=O)c(CCC(=O)NCCc4ccc(O)cc4)c(C)c13)CCC(C)(C)O2 8765128 CAINAYMTVBCFFQ-UHFFFAOYSA-N 465.546 4.211 0 40 JIAB biogenic CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 9063805 GAAHHPQYRQSDMO-UHFFFAOYSA-N 474.579 4.079 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CC1 9112317 NADTZUHUWBYWSS-UHFFFAOYSA-N 497.661 4.061 0 40 JIAB CCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9119160 LUNPSAVNMLTPQE-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1c[nH]c2ccccc12)OCC3(C)C 9253583 NZVDASSZDZOIPC-XMMPIXPASA-N 454.530 4.042 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1 9376275 BTJUSCPAAUMUQI-UHFFFAOYSA-N 495.601 4.386 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2CCc2ccccc2)cc1 9390782 VXGXJZRTAQSRLY-UHFFFAOYSA-N 486.597 4.434 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3c(Cl)cccc3Cl)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9411113 QILDFLSPSYZNRA-SJORKVTESA-N 485.414 4.040 0 40 JIAB CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3ccccc3c1)c(=O)n2Cc1ccccc1 9441227 RXQIBBGRAUUWSZ-UHFFFAOYSA-N 495.583 4.246 0 40 JIAB CC[C@@H](C)c1ccc(-n2c(S[C@H](C)C(=O)NC(N)=O)nc3ccc(Cl)cc3c2=O)cc1 9442716 BYPHLEZZNYETAM-CHWSQXEVSA-N 458.971 4.228 0 40 JIAB CCc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4C)CC3)ccc2OC)cc1 9468798 OCQCTCAXXDHRKE-UHFFFAOYSA-N 493.629 4.329 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nnc2-c2ccccc2OC)cc1 9508233 SZXLSWCGMBBIRD-UHFFFAOYSA-N 478.549 4.499 0 40 JIAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1 9539957 LIGPRXHBBRJWQA-UHFFFAOYSA-N 495.963 4.151 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)c1ccc(C)cc1 9646259 JAYZLTZVKNKEFO-UHFFFAOYSA-N 472.588 4.294 0 40 JIAB CCn1c(S[C@@H](C)C(=O)N2CCNC2=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9727649 XTWOWHNRVIZYTQ-INIZCTEOSA-N 472.574 4.213 0 40 JIAB CCc1oc2ccccc2c1CN(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 9745947 GOXFUGVVAHXDFM-UHFFFAOYSA-N 454.592 4.371 0 40 JIAB CCCCn1c(CCC(=O)NCc2ccccc2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9748888 SCXGDROPMQTNDH-UHFFFAOYSA-N 482.650 4.178 0 40 JIAB COc1ccc(OC)c(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c1 9829924 XDWVRVBLRDHUBB-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)cc1 9863882 IKJUBIQQTBCXKI-UHFFFAOYSA-N 483.634 4.051 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)cc1 9934174 WDJHDSCMOYLENV-QFIPXVFZSA-N 453.539 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccnn3Cc3cccs3)cc2)cc1 9949784 VKCOBYXIYDBPNN-UHFFFAOYSA-N 496.614 4.144 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccccc2OC)c2sccc23)cc1 9970947 IYMGCVKCGOXYGP-UHFFFAOYSA-N 465.560 4.486 0 40 JIAB O=C(Cc1c[nH]c2ccccc12)N(C[C@H]1CCCO1)C1(C(=O)NC2CCCC2)CCCCC1 10131281 INHTVBLSAFUBDZ-JOCHJYFZSA-N 451.611 4.480 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12478840 ZRCSMIBRFMZDPP-NRFANRHFSA-N 496.568 4.131 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@@H](O)COc1cccc2ccccc12)NCc1ccccc1 12506223 VMFYJLWUQNTSHP-HSZRJFAPSA-N 465.553 4.488 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)sc2c1CCCC2 12543749 SXUSCAWXFBVAHI-UHFFFAOYSA-N 496.662 4.028 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSCCNc3n[nH]c(Nc4ccccc4)n3)n2)cc1 12546706 ZKPUJVSDEWVAOY-UHFFFAOYSA-N 481.607 4.464 0 40 JIAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(C(F)(F)F)ccc1-n1cncn1 12749022 GHVOXCBTMIKKEJ-UHFFFAOYSA-N 450.442 4.178 0 40 JIAB C[C@H](NC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)c1ccccc1Cl 12756797 PVXKTGGQTABMRI-HNNXBMFYSA-N 468.907 4.386 0 40 JIAB CCN(Cc1ccccc1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 12766762 XGSKQVKUKFTPSS-LJQANCHMSA-N 472.010 4.370 0 40 JIAB COc1ccccc1CNC(=O)CCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl 12819788 FATIVEDJCBEPKD-UHFFFAOYSA-N 472.994 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1Br 12972804 FLHBKIMEIPFXGP-QGZVFWFLSA-N 468.369 4.145 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NC[C@H](c1ccccc1)N(C)C 12998822 WWEGBJQTJLSXTM-HXUWFJFHSA-N 458.484 4.110 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1cccc2cccc(Cl)c12 13037753 KRENCCIXABSXOP-UHFFFAOYSA-N 467.978 4.497 0 40 JIAB CCOc1cc(CNCCc2nnc3ccccn23)ccc1OCCOc1ccc(F)cc1 13109886 ZPNKMHSOYXMUFW-UHFFFAOYSA-N 450.514 4.057 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13494650 VDYOLKRBAYODPC-ZCYQVOJMSA-N 472.593 4.156 0 40 JIAB COc1cccc(N2CCN([C@@H](c3ccc(C)cc3)c3nnnn3CCc3ccccc3)CC2)c1 13505449 VDLCAOPFEQXPSX-MHZLTWQESA-N 468.605 4.144 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1cccs1 13505979 JDEYTZIJIRIUHH-XMMPIXPASA-N 479.577 4.450 0 40 JIAB Nc1ccccc1CNC(=O)/C(=C/c1cc(Br)ccc1F)NC(=O)c1ccccc1 13576601 JEZUMQGZTIGVGU-BKUYFWCQSA-N 468.326 4.258 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(COc3ccc(Br)cc3)n2C)cc1 14127049 RSHIUUUMGPFRFC-UHFFFAOYSA-N 477.384 4.286 0 40 JIAB O=C(NCc1ccco1)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 14153985 ZCRKJEUXCAXNFG-UHFFFAOYSA-N 475.526 4.263 0 40 JIAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1O[C@@H](C)C(=O)N(C)C 15248794 IYYFXIVWZIWGRB-XDHUDOTRSA-N 463.534 4.301 0 40 JIAB Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)n1 15672646 HWDAHYQZKZVBEO-CAOCKLPOSA-N 455.606 4.126 0 40 JIAB biogenic,in-vitro CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cc4c(cc2Br)OCO4)N3)C1 16185297 YQAHKMNFPCSYQI-MRXNPFEDSA-N 480.340 4.183 0 40 JIAB CCCOc1ccc(CN(C(=O)c2ccccc2Br)[C@@H]2CCS(=O)(=O)C2)cc1 16741687 RIEOARXYCFWWHQ-QGZVFWFLSA-N 466.397 4.067 0 40 JIAB COCCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nc2cc(Cl)ccc2c1=O 17674102 PRIRYPDWSRSZFZ-FQEVSTJZSA-N 457.983 4.152 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(SC)cc2)c(Cl)c1 20023425 GADGIJBSPGHGKD-OAHLLOKOSA-N 471.044 4.397 0 40 JIAB CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 20108785 CQJHRVVQRXOMCH-NRFANRHFSA-N 468.579 4.307 0 40 JIAB Cc1csc(SCc2c(C(=O)NCCCN3C(=O)NC4(CCCC4)C3=O)oc3ccccc23)n1 21561625 HPNINGMHECQCRG-UHFFFAOYSA-N 498.630 4.475 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 22230222 KSNBTUZFPHDHHL-KRWDZBQOSA-N 476.904 4.468 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC(=O)c2cccs2)ccc1C 22695067 NEIHZFAHOWDQDL-UHFFFAOYSA-N 458.561 4.468 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)CC1 23248598 IUTAQJWFVPYFBF-DEOSSOPVSA-N 484.644 4.154 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C)C[C@@H]3c3ccccc3)cc2)cc1 23967625 PURGCMGIPXDLON-RUZDIDTESA-N 479.602 4.015 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3c(C)cccc3C)s2)NC(=O)N[C@@H]1c1ccco1 24013942 RTAWHGMWNSFNMG-GOSISDBHSA-N 485.591 4.455 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1C 24068169 BYHVTRHSFHAUGJ-INIZCTEOSA-N 487.553 4.431 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(Cn4ccnc4)c3)c2)cc1 25182780 IFJDKFRLLSAVSF-UHFFFAOYSA-N 476.558 4.383 0 40 JIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26120876 AJAOFCLQTZLXQJ-UHFFFAOYSA-N 462.637 4.254 0 40 JIAB CC(C)Cn1c(SCC(=O)NCCC(c2ccccc2)c2ccccc2)nnc1N1CCOCC1 26663482 DXFRJLBLTSVPEH-UHFFFAOYSA-N 493.677 4.201 0 40 JIAB COc1cc2c(cc1OC)CN(CN1C(=O)N[C@@](c3ccccc3)(c3ccc(C)c(C)c3)C1=O)CC2 27491095 BYYINNDNOHMXCA-LJAQVGFWSA-N 485.584 4.132 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 28629256 OOBRWYSTMQDEED-PZHBDVNGSA-N 480.655 4.466 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1)OCc1ccccc1 30172559 SUNYMPKCMBGVHA-JWQCQUIFSA-N 487.556 4.280 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1C 32971024 VJRUYMMPNNZIMM-HNNXBMFYSA-N 450.582 4.049 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)NC2CCCCC2)n1C 33366286 BCYVWCRGVOADMC-GFCCVEGCSA-N 470.426 4.154 0 40 JIAB COc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1 35456495 AZNHWTGTWWBHLY-UHFFFAOYSA-N 498.558 4.255 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1 39985383 WMVPGYLPXPEWIQ-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB CCN1C(=O)[C@]2(c3cc(Cl)ccc31)[C@@H](C(=O)Nc1cc(OC)ccc1OC)C[C@H]1CCCN12 40287622 MEJAFJGVDROWMR-JIZVJVNCSA-N 469.969 4.042 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 44904103 XPKVRLHVWVFLMU-YADHBBJMSA-N 450.576 4.283 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC 44948025 HELQSHXRTTZJLL-UHFFFAOYSA-N 468.575 4.360 0 40 JIAB CCn1c(CN(C)Cc2ccc(Cl)cc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 58169729 GJHCAGCIJGNGQA-UHFFFAOYSA-N 455.411 4.245 0 40 JIAB CCN1c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2-c2ccccc2S1(=O)=O 64762095 ZPBKWSSBLXDROD-UHFFFAOYSA-N 463.559 4.273 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)NCc1ccc(F)cc1F 67217741 NFKIQBAGEQYJFZ-UHFFFAOYSA-N 479.480 4.412 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3nnn(-c4ccccc4Cl)c3-c3cccnc3)CC2)cc1 67262593 JNGMFZRCVSRVKD-UHFFFAOYSA-N 486.963 4.148 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c(C)c1 89568854 PXPNYLKQHQBAPB-UHFFFAOYSA-N 477.630 4.224 0 40 JIAB COc1cc(/C=C2\CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)c2ccc(O)cc2)ccc1O 95098992 NYOJCGUMMQIVQV-IKZXVXKRSA-N 478.497 4.449 0 40 JIAB biogenic,in-vitro CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2ON=C(c3c(Cl)cccc3Cl)[C@@H]2C1=O 100913280 AYOHHULIYDNMGQ-JSGCOSHPSA-N 493.656 4.200 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)sc(C)c1C 102864813 QAFGMPZFOYDIMG-CEXWTWQISA-N 486.933 4.449 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 104192903 KHONFLZAOMSTQJ-MYDTUXCISA-N 489.453 4.467 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)N3CCN(c4ccccc4F)CC3)c2c1 215698612 ZIDXVJQCEPNUKV-ONUIUJJFSA-N 498.558 4.435 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCC2 223242986 PTAXREWKOBCQKT-HTAPYJJXSA-N 461.027 4.248 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 223573517 SXFIIGLNUHHSQP-XCZPVHLTSA-N 488.584 4.139 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 223715111 CPOJKVZEDNHZKM-QFIPXVFZSA-N 452.595 4.155 0 40 JIAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C 224132093 OEPJMMJQPQXQRN-GOSISDBHSA-N 461.400 4.326 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 224776678 VOXSCAGJGHALNJ-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB COc1cccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(Cl)cc3)c2)c1 224791778 DBPGCYDHVZDZJN-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 224801880 INXPUEJPJRTIOC-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225140024 PVKJBEYJTXMVMK-UHFFFAOYSA-N 468.000 4.010 0 40 JIAB CSc1nnc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)s1 225739833 CSKJSFYBBNWAGJ-UHFFFAOYSA-N 489.431 4.401 0 40 JIAB CCOC(=O)c1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225825991 WTRNPEDVSRWBBS-UHFFFAOYSA-N 461.341 4.162 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@H]2CCCCN2C(=O)c2ccccc2Cn2cccn2)n1 257289154 PXEYZHHRWQZDPM-XMMPIXPASA-N 496.571 4.288 0 40 JIAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 257296749 REFVFNXOBXOBGG-YKSBVNFPSA-N 450.926 4.035 0 40 JIAB CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3ccc4ccncc4c3)C2)CC1 257322257 WFFHKLWLEHEOEE-RUZDIDTESA-N 457.618 4.207 0 40 JIAB Cc1cnn(C)c1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257331806 XUIMFDBGTHJIRE-UHFFFAOYSA-N 460.622 4.438 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccc(Br)cc4C[C@H]3C)C2)cc1 260728414 AYHLDAPKWZJUJC-SJORKVTESA-N 477.424 4.136 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408527615 FBJBDYJRBKHJAZ-UHFFFAOYSA-N 492.432 4.446 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]2C1 408653679 AHTCVOXKCUONNT-ZTFGCOKTSA-N 488.462 4.427 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409057610 HOQAOZVNXLZYFQ-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)s2)sc2c1CCCC2 409173236 OBJUAIFYZUSVOP-UHFFFAOYSA-N 450.401 4.428 0 40 JIAB COc1ccc(C(=O)Oc2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)cc1 409208624 HFPPXIQFYXNQMK-UDWIEESQSA-N 469.515 4.150 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(C)c(C)c1 409390881 XXJRFKHTXKUVJP-UHFFFAOYSA-N 495.601 4.413 0 40 JIAB COc1ccc(CCn2c(SCc3ccc(Cl)cc3)nc3nccnc3c2=O)cc1OC 1889031976 LCLDCCAUVFHPSI-UHFFFAOYSA-N 468.966 4.392 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC2(O)CCN(c3cccc(F)c3)CC2)c1 2037846607 UFTDBZGEAWMHJV-NSVAZKTRSA-N 495.639 4.430 0 40 JIAB CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC 956707 FVBFFPZEXAXQSN-QHCPKHFHSA-N 460.559 4.058 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccccc1Cl 2281423 FIAAERPVOPLDJK-NISYOBGNSA-N 464.974 4.117 0 40 JIAB O=C(CSc1nnc(-c2ccccn2)n1Cc1ccco1)Nc1cccc(Br)c1 2373476 VQPCMEXPPDRDQB-UHFFFAOYSA-N 470.352 4.475 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2Cc1cccc(F)c1 2693498 FVRPXSBPTQEMRK-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2ncnc3ccccc23)c(C(=O)OCC)c1C 3252788 QJUICQBYWSJSKO-UHFFFAOYSA-N 459.549 4.084 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1 3311294 QSUXARUUKHYDMY-HXUWFJFHSA-N 493.368 4.438 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)/C=C/c1c(Cl)nc2ccccn12 3334253 MYHLEVTVPKLEDP-VAWYXSNFSA-N 464.909 4.270 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C 3365587 JLLLIXCLMRRSIH-UHFFFAOYSA-N 464.565 4.234 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)cc1 3559358 QEESTPHOXDXKEG-UHFFFAOYSA-N 482.558 4.151 0 40 JIAB CCNC(=N)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=N)NCC)cc3)cc2)cc1 4707811 YHMPDEOMDFILDM-UHFFFAOYSA-N 486.580 4.104 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)OCc1ccccc1 6299021 MHNKKLPLVMVJIQ-QNVWVOQGSA-N 490.527 4.352 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)c1 8897564 LTQKDIFYQRJRSH-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCCCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2C1=O 8993063 GIGLQGALMIHAOR-AFXVXQJMSA-N 463.965 4.354 0 40 JIAB O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9050041 QSEKHFLWECSKSY-UHFFFAOYSA-N 453.545 4.215 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)c3c[nH]c4ccccc34)[nH]c(=O)c2c1C 9120118 WRIVLQMWFDPKLD-ZDUSSCGKSA-N 455.561 4.131 0 40 JIAB Cc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)n1C1CCCCC1 9222770 FWEKLQYKKUNCDP-UHFFFAOYSA-N 465.505 4.422 0 40 JIAB CCc1ccc(N2C[C@H](c3nnc(NC(=O)CCc4ccc(OC)cc4)s3)CC2=O)cc1 9224867 KGYPWQRIGDPQQC-GOSISDBHSA-N 450.564 4.201 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9238609 DHGNVWSYIUZBKK-RBUKOAKNSA-N 459.959 4.045 0 40 JIAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)c1 9253028 GTFWSOLKEPGKMY-UHFFFAOYSA-N 485.418 4.148 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9260514 ZVMPPVZSWXSCCQ-CIAFOILYSA-N 476.460 4.204 0 40 JIAB O=C(O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 9281770 UOIFVLTYDZCPRQ-CVGPFBNFSA-N 470.575 4.078 0 40 JIAB COC[C@@H](CNC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)OC(C)=O 9340848 GNFGUVOBJSOXMG-LJQANCHMSA-N 477.513 4.142 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 9441861 DWOXLAVCURAGIG-QFIPXVFZSA-N 477.542 4.398 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccccc3Cl)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9476791 USUMPNKKEMSGCW-AREMUKBSSA-N 493.947 4.185 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)[C@H]1CCCO1 9515457 VJNBFJMHTUKVJW-HXUWFJFHSA-N 463.987 4.249 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1 9546684 VUOQKWLCXSTRHD-NRFANRHFSA-N 484.629 4.218 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2ccc(F)cc2)cc1 9601436 IVNLKKMFAJHCOE-QHCPKHFHSA-N 489.503 4.369 0 40 JIAB CC[C@H](C)n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc2ccccc2c1=O 9798632 QCFDITOGZPBWAZ-JKSUJKDBSA-N 450.564 4.224 0 40 JIAB O=C(C[C@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1cccnc1)Nc1ccc(Cl)cc1 9934014 DFIGFJDALQCHFV-FQEVSTJZSA-N 452.873 4.240 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 9953119 UJKIHMUXSFRTMN-MRXNPFEDSA-N 462.531 4.285 0 40 JIAB COC(=O)[C@H](CC(=O)c1ccc(OC)c(OC)c1)c1cc(=O)oc2cc(OC)c(Cl)cc12 12390935 KISORVIWKJIYHD-OAHLLOKOSA-N 460.866 4.002 0 40 JIAB COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CSc2nc3ccccc3o2)c1 12490930 OQYIBPCEKUVEOF-UHFFFAOYSA-N 453.564 4.411 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccccc1NS(=O)(=O)c1cccs1 12548699 KMTZGZMALXNVSJ-UHFFFAOYSA-N 483.615 4.105 0 40 JIAB O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)Nc1ccc(Oc2ccccc2)cc1 12751550 DCJFZQDFKVIICW-UHFFFAOYSA-N 450.438 4.415 0 40 JIAB O=C(CSc1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 12795762 ZMBGOGUHHAOPPI-LFCNWEHWSA-N 485.629 4.081 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)Cn1c(S)nnc1-c1ccc(Cl)cc1 12804414 ITJBZWVQRPBFLR-UHFFFAOYSA-N 497.930 4.393 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl 12920328 CJLLWMPZCCBWNC-CQSZACIVSA-N 456.896 4.302 0 40 JIAB CC[C@H](C)NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 13040983 UTTAJAHZSVUXDL-ZDUSSCGKSA-N 478.920 4.477 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)sc(C)c1-c1ccccc1 13114293 XRFRRGGOGSGQFC-UHFFFAOYSA-N 491.613 4.297 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1 13505770 CKHIVRPJQRJIMP-VWLOTQADSA-N 484.597 4.139 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13506322 VVQYEURCMXYPBL-VWLOTQADSA-N 490.629 4.269 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1C 13676206 KJBRMQKBWBYMNS-UHFFFAOYSA-N 458.580 4.297 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 14124694 FUUKLVJGHJHYNA-UHFFFAOYSA-N 466.588 4.269 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2Cl)CC1 14271755 JRUATBAPIUHCLE-UHFFFAOYSA-N 466.994 4.289 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 15181967 ASQLGDUMDGPQOY-QGZVFWFLSA-N 478.998 4.315 0 40 JIAB Cc1cc(-c2ccccc2)cc(C)[n+]1-c1cccc(S(=O)(=O)Nc2nnc(S)s2)c1 16268908 SKGLNCNBIDVUSS-UHFFFAOYSA-O 455.610 4.188 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1c(Cl)ccc(C)c1Cl 16557245 VCWDBXZQLCMWAA-UHFFFAOYSA-N 451.354 4.159 0 40 JIAB CCCn1c(C)cc(C(=O)COC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1C 16699374 NXNAKXFUCHMDDJ-UHFFFAOYSA-N 455.580 4.050 0 40 JIAB CCOc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 16742425 QSNZVJTVQACGMB-MJGOQNOKSA-N 465.999 4.030 0 40 JIAB CCOC(OCC)C(=O)N[C@@H](Cc1ccccc1NC(=O)c1ccccc1)c1ccc2c(c1)OCO2 16929271 OWSYCUKAVMKVEA-QHCPKHFHSA-N 490.556 4.467 0 40 JIAB COc1ccc(-c2cc3c(SCC(=O)Nc4ccc(OC)cc4OC)nccn3n2)cc1 16954709 YGLQCGQIKMCBGS-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)c1 17135761 RBDGSPMVDJREKQ-UHFFFAOYSA-N 453.506 4.187 0 40 JIAB COc1cc([C@H]2CC(=O)c3cn4nc(-c5ccc(Cl)cc5)nc4nc3C2)cc(OC)c1OC 19816652 VZYFSGISEBURQV-CQSZACIVSA-N 464.909 4.383 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)Cc2ccccc2)cc1C 20013846 YUIMYFJVIXUDMG-UHFFFAOYSA-N 478.492 4.251 0 40 JIAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 20245677 SJMSYRBKFPZSEO-UHFFFAOYSA-N 455.605 4.474 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(C(C)(C)C)cc1)N(CCN1CCOCC1)C3=O 20308532 DQKAIGYXONWJFI-DEOSSOPVSA-N 460.574 4.276 0 40 JIAB COc1ccc(Cn2c(SCC(=O)NCCCc3ccccc3)nc3ccsc3c2=O)cc1 20561989 YKIGZHCQPHOANU-UHFFFAOYSA-N 479.627 4.356 0 40 JIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(-n4ccc(-c5cnn(C)c5C)n4)cc3)o2)n1 20608079 PWIMLBPRSHNUKZ-UHFFFAOYSA-N 455.522 4.288 0 40 JIAB CCOc1ccc([C@H](CNC(=O)N2CC=C(c3ccc(C)cc3)CC2)N2CCOCC2)cc1OC 22019162 CYNIVYLQAXVTRR-VWLOTQADSA-N 479.621 4.275 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(N4CCN(Cc5cccnc5)CC4)c23)cc1OC 22091969 DXLKVEHPLAFABM-UHFFFAOYSA-N 461.591 4.401 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233131 RPODCBPWEASLFM-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)cc2)cc1C 22247525 KRNLDIYEYCMKIY-NBGIEHNGSA-N 496.629 4.169 0 40 JIAB C[C@H](Sc1nnc(C2CC2)n1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 23908354 SHXKIIYMOLQAQU-FQEVSTJZSA-N 461.635 4.029 0 40 JIAB c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(N4CCOCC4)nc3)o2)cc1 24602372 NFTVYLFCKIFEIW-UHFFFAOYSA-N 450.502 4.488 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)CC1 24982277 HNBHKBGTMVSTJQ-MDZDMXLPSA-N 485.550 4.302 0 40 JIAB COCCCNC(=O)c1c(NC(=O)Cc2csc(-c3ccco3)n2)sc2c1CCCC2 25093955 CKFGKWUUFQGEGB-UHFFFAOYSA-N 459.593 4.291 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 30568841 YOCNWQLBTWNRKU-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB Cc1cc(C)nc(SCc2ccccc2C(=O)N2CCN(CCOc3ccccc3)CC2)n1 32676148 UWRDONBAHJALTJ-UHFFFAOYSA-N 462.619 4.223 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc(O)c2C1 33331782 RAYJHFNEMYSSAC-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1 35085095 PXJIFPYJLBYEBZ-GOSISDBHSA-N 481.622 4.074 0 40 JIAB O=S(=O)(O)c1ccc(C2=CC=N[C@@H]3c4nccc(-c5ccc(S(=O)(=O)O)cc5)c4C=C[C@@H]23)cc1 35193823 VACUGUURYBPMQW-GMAHTHKFSA-N 494.550 4.094 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399530 WYDBPTXPLHHRTC-ZDUSSCGKSA-N 472.332 4.447 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 44792392 NADIAQYXFNRHEE-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)Nc1ccccc1CN1CCC[C@@H]1C(N)=O 62626383 HKMWDOLBEVBOMT-HXUWFJFHSA-N 485.009 4.386 0 40 JIAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1ccc(Br)cc12 100029619 SJOINDWCOMEJIT-LQWHRVPQSA-N 461.381 4.481 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)/N=c3\sc4cc(Cl)ccc4n3C)cc2)C1 100837238 CNFLIWDNRCUDEL-WYBZZVDGSA-N 478.039 4.301 0 40 JIAB COc1ccccc1CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222853000 LNWQBBYIJNLMQS-IBGZPJMESA-N 466.965 4.461 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(C(=O)N(C)C)cc3)cc2)S(C)(=O)=O)c1 223068111 KSZWJNLODXIYBG-UHFFFAOYSA-N 479.602 4.224 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1 223463057 GKZTURSNINYOSW-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223663425 UTRHZLOHKZRISD-LEWJYISDSA-N 485.407 4.170 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 223915287 JFURAZZUZULOKK-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 224006838 GQSHKVNQVVWQJM-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224841236 POOKEDMLZQCIRE-LJQANCHMSA-N 493.579 4.068 0 40 JIAB CCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 224878281 BQBLOIFDFYSYGU-LBPRGKRZSA-N 469.441 4.140 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1 224885976 QNFOPOMKPOTFCU-UHFFFAOYSA-N 450.866 4.424 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 224965287 XSZHYHNWZBOLGT-QHCPKHFHSA-N 469.651 4.290 0 40 JIAB CCOC(=O)c1cc(NC(=S)NCc2nc(-c3ccc(OCC)cc3)no2)ccc1Cl 225831912 RTBZPHYRAYCPFO-UHFFFAOYSA-N 460.943 4.452 0 40 JIAB FC(F)(F)c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225919444 GHCXOVFNZZMIKC-UHFFFAOYSA-N 463.485 4.079 0 40 JIAB Cc1ccccc1CN1CC(=O)N2CC[C@@H](CC(=O)NC(C)C)[C@@H](/C=C\COc3ccccc3C1)C2 253396723 FABNEZWABQEEGE-UVMZWDBPSA-N 489.660 4.325 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(C(=O)CCCc4cn[nH]c4)CC[C@H]3O[C@@H]21 257232027 GJCMTVGBBBAHNP-XLRKYUMYSA-N 453.583 4.297 0 40 JIAB COc1cccc(C(=O)N2CC[C@@]3(C2)CN(c2ccc(C)cc2)C(=O)O3)c1OCc1ccccn1 257252758 JWBCAKRJNXZZNX-HHHXNRCGSA-N 473.529 4.219 0 40 JIAB CC[C@@H](C)CN1CCC[C@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 257253525 JZHAKTXKRIACPR-NLFFAJNJSA-N 450.067 4.320 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@H]1CCCO1)Nc1ccccc1F 260851285 NERJXZCJRNRPNH-XYHYBEPMSA-N 493.608 4.203 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3ccccc3Cl)C2)cc1 260892848 DYFJQVCHELKMDD-SFHVURJKSA-N 467.056 4.099 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N1CCC(Cc2ccccc2)CC1 408557067 LXBWVNNHCXDCFQ-UHFFFAOYSA-N 490.625 4.298 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccccc3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]21 408643064 FLJIMENPZJTRDB-IBZMOEQTSA-N 471.340 4.431 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 408701090 RDKIDILYEVLZCF-UHFFFAOYSA-N 485.389 4.453 0 40 JIAB C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702716 CPVNOXKOQZWHFU-JTQLQIEISA-N 479.769 4.211 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)cc3Cl)C2=O)cc1 409228992 IEMJPHVFXRCONH-GIJQJNRQSA-N 462.911 4.041 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1C 409340511 YHXCAYRUYQWVCI-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1cccc(Cl)c1 409376656 CHFQZPKGVTZJSM-INIZCTEOSA-N 477.746 4.256 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCn1cc(C)cn1 585271147 KHYDXANKLSDJFX-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB Cc1c(C)n(C[C@H](O)CN(CCCO)Cc2cccc(OCCN3CCCCC3)c2)c2ccccc12 585274571 YHKAPKWHCYSYMM-HHHXNRCGSA-N 493.692 4.368 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCC[C@@H]1c1nc2ccccc2[nH]1 606680995 SSVSJYRMOBCESY-SHQCIBLASA-N 491.551 4.432 0 40 JIAB O=C(NCCc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc3nc(O)[nH]c3c2)cc1 642272096 SERUWQRTWKZFGB-UHFFFAOYSA-N 486.553 4.195 0 40 JIAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)COc3cccc(N(C)C)c3)CC2)CNC1=O 643561699 BXRLYOUOIIIJIF-JOCHJYFZSA-N 493.648 4.050 0 40 JIAB Cc1ccc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1C 926527 UNLFHSRPBAFLEL-UHFFFAOYSA-N 457.582 4.234 0 40 JIAB CCc1cc(I)ccc1NC(=S)NC(=O)c1cccc(C)c1OC 1269001 ZLVKOSGRSHDDJE-UHFFFAOYSA-N 454.333 4.297 0 40 JIAB CCOc1cc(NC(=O)c2ccccc2Br)c(OCC)cc1NC(=O)CCC(=O)O 1324556 ZYTSJRWELAOYHH-UHFFFAOYSA-N 479.327 4.302 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 1335346 VPDIIPLEWUBIMN-UHFFFAOYSA-N 490.581 4.439 0 40 JIAB COc1cc(OC)c(C(=O)Nc2ccccc2NC(=O)c2cc(OC)c(OC)cc2OC)cc1OC 2069668 PQAHLVJXEOEHRA-UHFFFAOYSA-N 496.516 4.243 0 40 JIAB O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccco1)c1ccc(Br)cc1 2937311 FVGMKDZMQZTHBX-FQEVSTJZSA-N 495.329 4.291 0 40 JIAB biogenic COc1ccc(CCNC(=O)c2c(N)n(-c3cc(OC)ccc3OC)c3nc4ccccc4nc23)cc1 3310984 LXUARDFLWGAEPX-UHFFFAOYSA-N 497.555 4.154 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(F)cc3)nnc12 3509711 YKNWFBXOAXWIML-UHFFFAOYSA-N 474.517 4.215 0 40 JIAB CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 4721328 ICWBPLBETGRFDW-GCFVYEKYSA-N 490.552 4.230 0 40 JIAB Cc1cccc(S(=O)(=O)c2cn(C)c3cc(N4CCN(c5ccccc5)CC4)c(F)cc3c2=O)c1 8596215 KMMIKZMEWFRSKX-UHFFFAOYSA-N 491.588 4.145 0 40 JIAB COc1ccc(C(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 8670312 MLJAMCUJDOIUEY-BVAGGSTKSA-N 480.605 4.434 0 40 JIAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)cc1OC 8791587 KVADAZNJVURTNX-UHFFFAOYSA-N 451.519 4.081 0 40 JIAB biogenic O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccc(F)cc1 8844403 UHJNYXNCXCPINC-UHFFFAOYSA-N 475.495 4.499 0 40 JIAB O=C(NC[C@@H](c1ccsc1)N1CCCCCC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 8893374 DKJGHTQZDSHHSJ-SFHVURJKSA-N 455.502 4.319 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9176623 BJPRGMRQUCWKMX-HSZRJFAPSA-N 492.000 4.448 0 40 JIAB CCn1c(SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)nnc1-c1cccs1 9446546 XWMOMNDILXXGNL-UHFFFAOYSA-N 481.603 4.305 0 40 JIAB CCCCc1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1 9541932 XAFMKZCNNDPWTO-UHFFFAOYSA-N 465.558 4.262 0 40 JIAB COc1ccc(C(=O)Nc2c(N)nc(SCc3cccc4ccccc34)[nH]c2=O)cc1OC 9599497 SOQFAHHKJOKGMS-UHFFFAOYSA-N 462.531 4.067 0 40 JIAB O=C(CN1CCCC[C@H]1c1nc2ccccc2s1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9666222 KXKNIYVDSZRZIK-CTNGQTDRSA-N 475.680 4.172 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(-c3ccco3)n2C)nc1C 9666342 ACCNWAVSDJWNMD-UHFFFAOYSA-N 497.602 4.342 0 40 JIAB COc1ccccc1NC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9669923 QHSZHTLBKKQZGW-OAHLLOKOSA-N 475.592 4.130 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)cnc21 9690916 VJRMAOKQDZXXEA-UHFFFAOYSA-N 468.366 4.012 0 40 JIAB Cc1ccc(C)c(-c2nn(CC(=O)Nc3ccc(N4CCOCC4)cc3)c(=O)c3ccccc23)c1 9746036 OIVOTBYKECSECN-UHFFFAOYSA-N 468.557 4.156 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc([S@@](C)=O)cc3)n(-c3ccccc3)n2)cc1 9746903 SAUBEKOXYSMUKS-UMSFTDKQSA-N 473.554 4.381 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc5c(c4)NC(=O)CO5)n3C)cc2C1 9793410 NOUZUWSVCPXIAR-ZDUSSCGKSA-N 468.604 4.364 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)cc1 9799317 USBWKDWPXJFQAA-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSc1nnnn1C1CCCC1 9821530 ZYDZGIVHVQQVNX-UHFFFAOYSA-N 461.979 4.021 0 40 JIAB CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1 9838523 ZKSPYJKDKAXUMO-UHFFFAOYSA-N 451.552 4.057 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9892228 QEXIMFWDJZDDSN-FADFPCINSA-N 475.585 4.365 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2)c1 9907943 IGSOTVNUHNJNLT-UHFFFAOYSA-N 457.530 4.078 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1 9963881 WPYAHLWHWVSTHF-UHFFFAOYSA-N 450.926 4.101 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C 10357102 QCPCRPKTDMPJPB-UHFFFAOYSA-N 465.575 4.496 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c(C)c1 10446522 QBCFZOURDYVWAX-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB CCCCOC(=O)c1c(C)n(S(=O)(=O)CCCC)c2ccc(NS(=O)(=O)CCCC)cc12 11615784 DRWPPVNHNJYTFS-UHFFFAOYSA-N 486.656 4.426 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(N4CCCCCC4)cc3)c2)C[C@@H](C)O1 12515487 MTWQFBHXONZPDT-BGYRXZFFSA-N 471.623 4.117 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12591567 SCTFLBFPFHWYDX-RBUKOAKNSA-N 450.608 4.340 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 12713792 YAQJMDBBUIPLKA-DEOSSOPVSA-N 459.525 4.260 0 40 JIAB CCc1cccc(CC)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12769872 SJDYHYCIMYNELR-IBGZPJMESA-N 466.607 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3c(C)nn(-c4ccccc4)c3C)CC2)cc1C 12783234 NCAHBTIZNUXKRM-UHFFFAOYSA-N 494.661 4.165 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cc1ccc(Br)cc1 12815554 NEXNJTWYDHMHEG-UHFFFAOYSA-N 469.401 4.060 0 40 JIAB O=c1[nH]c(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc2sc3c(c12)CCC3 12862662 OMPLMXONFKXWPK-UHFFFAOYSA-N 457.890 4.481 0 40 JIAB COc1ccc(CN2CC(=O)N3C[C@H](c4ccc(OC)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12876052 GTMNGDNOGWFOGG-HLADLETHSA-N 495.579 4.417 0 40 JIAB biogenic O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cc(Br)ccc1Cl 12914818 WZTZPLAPSYBVLX-UHFFFAOYSA-N 471.804 4.207 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CCSc4ccc(Cl)cc43)c2)C[C@@H](C)O1 12999003 LBKUTXPHIQJVLI-MDOVXXIYSA-N 481.039 4.105 0 40 JIAB CC1CCN(Cc2nc(N3CCN(c4ccccc4O)CC3)c3c4c(sc3n2)CCC4)CC1 13040358 CYMDNUIHDQCURD-UHFFFAOYSA-N 463.651 4.444 0 40 JIAB Cc1ccc(C)c(N2N=C(C(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)CCC2=O)c1 13095971 FAQOYFIJZWJMMH-UHFFFAOYSA-N 456.428 4.024 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnnn3-c3ccc(C)cc3C)n2)c(OC)c1 13117887 ZHYDTFVLDRADIE-UHFFFAOYSA-N 482.591 4.151 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)c3)C(=O)[C@H]2C1 13857066 AISATLWKGBHDIZ-IGKWTDBASA-N 472.541 4.108 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)OCCCO3)n1Cc1ccccc1)N(C)C 14183621 ZTSJWVSJHRWKEZ-FQEVSTJZSA-N 466.607 4.475 0 40 JIAB C[C@H]1COC[C@@H](C)N1c1ncc(-c2nnnn2-c2ccccc2)c(-c2cccc(C(F)(F)F)c2)n1 16609672 XZRGLBCXRJAJDU-IYBDPMFKSA-N 481.482 4.419 0 40 JIAB COc1ccc(Cc2nn(CC(=O)Nc3ccc(F)cc3F)c(=S)n2-n2cccc2)cc1 16807252 VXFVGZXQFKCCQG-UHFFFAOYSA-N 455.490 4.043 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C 19234205 IFSAFGKXKPKCDA-SANMLTNESA-N 483.620 4.158 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19818241 BUHSWVJNQCADOP-GOTSBHOMSA-N 465.550 4.215 0 40 JIAB COc1c2c(cc3c1[C@@H](c1c(O)[nH]c(=S)n(-c4ccc(C(C)C)cc4)c1=O)N(C)CC3)OCO2 20757042 HBCMIBFHTOEYPE-FQEVSTJZSA-N 481.574 4.039 0 40 JIAB biogenic Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)c(C)c1 22246560 BBOXHQRTWSIJQT-VWLOTQADSA-N 462.615 4.086 0 40 JIAB O=C(CSc1ccc(NC(=O)c2ccccc2C(=O)O)cc1)Nc1ccc2c(c1)OCCO2 22573266 CLFJIGXDOLVSIJ-UHFFFAOYSA-N 464.499 4.139 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 22678325 HJYMUCVJPZJNSS-HOYKHHGWSA-N 495.601 4.279 0 40 JIAB COc1cc(CN(C(=O)COc2cccc3ccccc23)C2CCCCC2)ccc1OCC(N)=O 22712784 MGSIDVVRQLWJHN-UHFFFAOYSA-N 476.573 4.453 0 40 JIAB COc1cc(C)c(CN2CCN(Cn3nc(-c4ccc(C)cc4)n(C)c3=S)CC2)cc1OC 22933959 OWBYLOKZHGIYJZ-UHFFFAOYSA-N 467.639 4.027 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 23230172 IBJFDOGBTWPZQG-DLBZAZTESA-N 453.539 4.405 0 40 JIAB CC(C)(C)C(=O)N1CCC[C@H]1C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 24761105 GOQSFHMKPBCHRV-FDIDWWNZSA-N 498.432 4.183 0 40 JIAB COc1cccc(-c2csc(NC(=O)c3nn(C)c4c3Cc3cc(OC)c(OC)cc3-4)n2)c1 31815301 CTUMQJJUTWUSAQ-UHFFFAOYSA-N 462.531 4.393 0 40 JIAB CC1(C)NC(=O)N(Cc2ccc(CNC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)cc2)C1=O 32928198 HIRBARMXTJEHAV-UHFFFAOYSA-N 493.567 4.300 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1 33290443 VBOQIDWMKRLQCB-UHFFFAOYSA-N 485.588 4.340 0 40 JIAB C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)O 40164281 CNWPIIOQKZNXBB-WBYPBBSPSA-N 450.660 4.475 0 40 JIAB endogenous,in-man COc1ccc(CCn2ccc3c(nnc4c(-c5ccc(Cl)cc5)cnn43)c2=O)cc1OC 40392386 DUXHWJNGFCZMST-UHFFFAOYSA-N 461.909 4.020 0 40 JIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 44900587 AABHTFZCFWYESG-UHFFFAOYSA-N 472.375 4.131 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1 48290604 XCFMETIXIUOFIV-UHFFFAOYSA-N 466.401 4.128 0 40 JIAB COc1ccccc1CNC(=O)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421144 SNCFYTIRDFDUHQ-LJQANCHMSA-N 474.586 4.193 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 59559150 IRIFTOJCGMWVEH-UHFFFAOYSA-N 474.630 4.453 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 61999420 GFPWAQIHWBGSEM-BAAZAXTHSA-N 493.563 4.018 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1 64985862 ONLXRGOKCQUOSU-HSZRJFAPSA-N 470.978 4.230 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)c1 67216225 RPYSUQBNBQTCJK-UHFFFAOYSA-N 468.535 4.276 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)cc1F 67291199 WLHGSHBNMFGGFY-UHFFFAOYSA-N 493.516 4.052 0 40 JIAB O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1ccc2c(c1)OCO2 85879776 XCJZKDRBURWYPM-UHFFFAOYSA-N 478.508 4.332 0 40 JIAB biogenic COc1cc2c(cc1OC)CC(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C=C2 95474276 VQPVNGAQPNLZRT-UHFFFAOYSA-N 454.832 4.370 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 101088262 CADHDHHYHAECGR-VABKMULXSA-N 464.905 4.408 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101210015 GDFNDKPKSZGTAM-VSKRKVRLSA-N 468.868 4.244 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101344496 ZLTDJHBOQGFQHN-ZHSNQQFMSA-N 490.774 4.386 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)n1cc(C(N)=O)c2ccccc21 216845734 JNUJCEFLMKKXAN-UHFFFAOYSA-N 466.129 4.293 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)cc1OC 217478485 CSGPGATUPVOZKM-KRWDZBQOSA-N 484.574 4.096 0 40 JIAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223200749 AHFVQSOWWHWRPN-IZZNHLLZSA-N 492.645 4.435 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1C(C)C 223388230 QZXSQKBGJBUUAN-LJQANCHMSA-N 458.624 4.405 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 223961692 QICCSJZZFMUZSQ-UHFFFAOYSA-N 476.649 4.324 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)S(C)(=O)=O)cc1 224696384 KYPYRBQWLSSGTH-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 224830490 OZCHYJDRUBKSQE-QGZVFWFLSA-N 463.965 4.397 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(F)cc2F)s1)c1ccc(Cl)cc1Cl 224830850 GYLZQUSCUXYTGE-UHFFFAOYSA-N 465.290 4.176 0 40 JIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1 225500953 GFWCEJXFAQFHPH-JWQCQUIFSA-N 468.586 4.187 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCc2cc(Br)ccc21 225847811 ZBHZMMYPOHRSJW-UHFFFAOYSA-N 483.387 4.403 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 245333879 BRHCYBCSCYNYAA-AQKHVRLOSA-N 473.566 4.269 0 40 JIAB Cc1cccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2cccc(CN3CCCC3=O)c2)c1 257248090 JCAYOKNDNOHBLP-IZZNHLLZSA-N 473.617 4.303 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 408549801 ZGWAUSMSRDXYJC-FRKPEAEDSA-N 499.734 4.300 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 408582084 LSLYCSVJRLHTAM-UHFFFAOYSA-N 459.527 4.114 0 40 JIAB COc1ccccc1N(CC(=O)Nc1cccc(OC(C)C)c1)S(=O)(=O)c1ccccc1 408616744 BMFDWKSNIWCETN-UHFFFAOYSA-N 454.548 4.316 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408670228 WYCSIBWZUDJKHT-CALCHBBNSA-N 473.312 4.245 0 40 JIAB COc1ccc(C(=O)C[C@H](C(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 408689165 XSJXVLCQCHQRPH-XMMPIXPASA-N 452.528 4.310 0 40 JIAB COc1ccc(NC(=O)CC[C@@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 408737812 OZRZPNKLNGEGKD-XMMPIXPASA-N 476.529 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2C)cc1OC 409005845 XAFUPEOCZKANOV-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccccc3F)CC2)ccc1OCCCn1cc(C)cn1 585274920 RPAVZJQCOACTSN-UHFFFAOYSA-N 483.584 4.214 0 40 JIAB CC(=O)N1CCCN(C)CCN(C(=O)CCc2nc(-c3ccccc3Cl)no2)Cc2ccccc21 643554281 OLGPSZRRICJWGN-UHFFFAOYSA-N 496.011 4.040 0 40 JIAB O=C1CN2CCN(C(=O)Nc3ccc(F)c(F)c3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594761 WMZZMGHKCRCCRV-FQEVSTJZSA-N 478.499 4.181 0 40 JIAB Cc1cccc(C(=O)NCc2noc([C@@H]3CCC(=O)N3Cc3ccc(OC(F)(F)F)cc3)n2)c1 1775963973 MDNFTUNYNTVEPZ-SFHVURJKSA-N 474.439 4.070 0 40 JIAB biogenic,in-vitro Cc1cc(C(=O)N2CCC[C@]3(C[C@H](OCC4CC4)CN(Cc4cccc(Cl)c4)C3=O)C2)on1 2037879042 IWBHVCRTRFRTEW-OFVILXPXSA-N 471.985 4.087 0 40 JIAB COc1cccc(CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1 934164 AUOPEDMWAXEHNB-UHFFFAOYSA-N 483.981 4.024 0 40 JIAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 1224197 PJUMVGYBCIIXJR-UHFFFAOYSA-N 471.026 4.021 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 1299364 VUAWYXMENBVDAX-QGZVFWFLSA-N 458.605 4.259 0 40 JIAB O=C(c1ccccc1Br)N1CCN(c2ncnc3c(-c4ccccc4)nsc23)CC1 1370665 DCPSNIUKOUDUOG-UHFFFAOYSA-N 480.391 4.478 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCC2 1749362 DJMRMTZUAXMUQS-UHFFFAOYSA-N 454.548 4.209 0 40 JIAB CCOc1ccc(NC(=O)Cn2cnc3sc(C(=O)Nc4ccccc4)c(C)c3c2=O)cc1 1787553 DCQGUZZBTLUMEG-UHFFFAOYSA-N 462.531 4.056 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3Cl)CC2)c(C)cc1Cl 2576635 LTGHHCOLMJYCPG-UHFFFAOYSA-N 451.379 4.064 0 40 JIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCC(=O)NC(=O)c1cccn1C 2630847 BIHBWILRCRVFNV-UHFFFAOYSA-N 461.905 4.316 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 3376976 OJSUMEFOIDKVOR-PKNBQFBNSA-N 479.334 4.016 0 40 JIAB CCc1cccc(CC)c1-n1c(SCn2nnc3ccccc3c2=O)nnc1-c1cccnc1 3391123 GAEPPGYGLJRMSK-UHFFFAOYSA-N 469.574 4.309 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c2c3c(sc2n1)CCCC3 3449610 ZQCMUDAKFVTEHA-LFIBNONCSA-N 454.621 4.001 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2cccnc2)[C@@H](C(=O)NC2CCCC2)c2ccccc2F)no1 4092551 QHHXXBNPNOTAJD-RUZDIDTESA-N 493.539 4.069 0 40 JIAB O=C(C[C@@H]1C=CCC1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 8708177 XYJIULFAYWJHMK-QGZVFWFLSA-N 475.998 4.272 0 40 JIAB COc1ccc(-c2cc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c3ccccc3n2)cc1OC 8861170 CJBPEEONRFWETK-UHFFFAOYSA-N 480.524 4.428 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2cccc(Cl)c2)n1N 8862369 KLLUIYCKHMJGOM-LBPRGKRZSA-N 459.000 4.234 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2CCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 9194913 OTZOIJQQFNKNCQ-MUUNZHRXSA-N 471.626 4.466 0 40 JIAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccco2)cc1 9238487 CPJFJKUUFMHNGE-NHCUHLMSSA-N 461.547 4.012 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 9257097 HJMYYBGUJVMGKT-LJQANCHMSA-N 478.980 4.324 0 40 JIAB O=C(COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O)Nc1cccc2ccccc12 9286090 VDAPDLDPZJUMGX-UHFFFAOYSA-N 469.541 4.133 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 9288711 AHWJRPMRLDHEPL-IBGZPJMESA-N 489.613 4.408 0 40 JIAB CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1 9309430 OWJQAPIDLICFDM-UHFFFAOYSA-N 452.580 4.003 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(C(=O)c2ccco2)CC1 9349403 KQBKLNIYLVKNHY-ZHACJKMWSA-N 472.570 4.251 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(Cl)c3)s2)cc1 9364479 UHJBWIORFCZSFS-UHFFFAOYSA-N 476.967 4.351 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)COc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21 9377413 MAXOMKHLCROTGG-UHFFFAOYSA-N 467.518 4.031 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1 9390367 PQMZYNDCPAGXEK-INIZCTEOSA-N 461.547 4.297 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSCCOc2cc(C)cc(C)c2)c1 9450337 ZQZOZGUVXPZSFT-UHFFFAOYSA-N 480.652 4.093 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(CN2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cs1 9481327 LTKRAOHIVRMPLD-UHFFFAOYSA-N 478.574 4.407 0 40 JIAB Cc1cccc(-c2nnc(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)c1 9516803 MSOXBDAWHZISIP-KRWDZBQOSA-N 473.558 4.361 0 40 JIAB CCOc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)c1ccccc1 9517130 FAHRZHRIQNFFKR-HSZRJFAPSA-N 463.559 4.448 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccc(F)cc1)Nc1ccc(Br)cc1 9517658 SANLNLVZPKCJBC-UHFFFAOYSA-N 458.316 4.448 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 9578837 PINZUSLFLHPGBC-HXUWFJFHSA-N 478.998 4.119 0 40 JIAB O=C(CSc1nncn1-c1ccccc1F)Nc1ccccc1C(=O)NCCc1ccccc1 9780940 NEUFFWNITXZVRF-UHFFFAOYSA-N 475.549 4.110 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)CCCS(=O)(=O)c4ccc(OC)cc4)ccc1c23 9913582 KIGMYGDRTVIARB-UHFFFAOYSA-N 452.532 4.021 0 40 JIAB O=C(Nc1cc2c(cc1[C@H](O)c1ccccc1)OCCO2)c1cccc(I)c1 9972085 UQCGKHZDOAGHDJ-OAQYLSRUSA-N 487.293 4.396 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1c(Cl)cc(C)nc1Cl 10214419 HMBQBRZDHRQDOM-UHFFFAOYSA-N 486.421 4.451 0 40 JIAB CCN1CCN(c2ccc(NC(=O)Cc3csc(COc4ccc(F)cc4)n3)cc2C)CC1 10394537 DODKPKQMHHSEIK-UHFFFAOYSA-N 468.598 4.493 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2nc(SC)ncc2Cl)sc2c1CC[C@H](C)C2 12568496 BVDKDCAUOKKMJN-JTQLQIEISA-N 483.999 4.010 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC[C@@H]2c2ccccc2)c1 12756765 PRZQNNSGQNZVJB-DHIUTWEWSA-N 490.629 4.476 0 40 JIAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12784783 LUVVGMGPKTWXFM-UHFFFAOYSA-N 482.414 4.264 0 40 JIAB COc1cccc(-n2ccnc2SCC(=O)N(C)Cc2cc(Br)ccc2OC)c1 12791507 XVWWIRSBSXDOHW-UHFFFAOYSA-N 476.396 4.403 0 40 JIAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1ccc(Br)cc1 12921523 OWWMUAXGGFRYJY-INIZCTEOSA-N 457.349 4.327 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCc1ncc(-c2ccccc2F)o1 12937598 QIQPIWHTWHUGES-UHFFFAOYSA-N 460.303 4.239 0 40 JIAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)o1 13031515 JCISYBHSKAGGGB-AREMUKBSSA-N 473.577 4.265 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13032245 FPXZIIDUDOZRIY-XMMPIXPASA-N 491.617 4.273 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2C)cc1 13163842 MJMTVNYBPCEPEN-UHFFFAOYSA-N 474.561 4.076 0 40 JIAB Cc1cc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 13681770 VFPMKOORZROVRT-HSZRJFAPSA-N 450.560 4.348 0 40 JIAB CC(C)OC(=O)c1ccc(C[C@H]2[C@H](O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 13692821 YLRJNFJXZCEWCZ-UKILVPOCSA-N 465.571 4.101 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccco2)[C@H]2CCS(=O)(=O)C2)cc1 14020657 IQKBWTCREWNNRO-QHCPKHFHSA-N 477.586 4.330 0 40 JIAB O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)Nc1ccc(I)cc1 14137242 CEHMWEAOONVHBA-UHFFFAOYSA-N 479.265 4.320 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O 14138948 BQLVFTPIQLWKQS-MUAVYFROSA-N 499.567 4.132 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)c3ccccc3S(=O)(=O)N3CCCCC3)n2)c1 14791477 DATRYZIOVOTICL-UHFFFAOYSA-N 487.603 4.254 0 40 JIAB Cc1cccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccccc4F)C3)nc3ccccc32)c1 16903414 ZWTSLUISMOWNEV-PMACEKPBSA-N 459.521 4.444 0 40 JIAB Cc1csc(=O)n1CC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 17346521 JFVDMYLDDCLELW-MRXNPFEDSA-N 494.436 4.316 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)cc12 19824170 PFEHQIPVRNUZDF-JOCHJYFZSA-N 492.689 4.305 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC)c1ccc(OC)cc1 19934741 GWZRIBORFGPOEG-JOCHJYFZSA-N 460.596 4.006 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 20021584 LJOJHMYAVFKSTG-IBGZPJMESA-N 468.575 4.369 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)c(F)c1 20022003 PVTKHUNGTQMKIK-UHFFFAOYSA-N 458.486 4.042 0 40 JIAB COc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4CC(=O)N(c5ccccc5OC)C4)c3)n2)cc1 21792315 XJVBBUUDNOAGSR-IBGZPJMESA-N 484.512 4.412 0 40 JIAB O=C(OCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1csc(-c2ccsc2)n1 21998730 LQKJOUFBQSILET-UHFFFAOYSA-N 481.521 4.396 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231374 JVLKAGVQZOWVQO-OAQYLSRUSA-N 466.603 4.169 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 22276004 PCYNVMVKEJQLQW-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCNc1nn(CC(=O)Nc2c(C)cc(C)cc2C)c(N)c1-c1nc(-c2ccccc2C)no1 23125419 NIRPROMOSVQFFA-UHFFFAOYSA-N 459.554 4.486 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F 24643575 QBHSOZHUXLNWLB-UHFFFAOYSA-N 469.900 4.207 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)N[C@H]4CCSc5ccccc54)c(=O)c3s2)cc1 25050013 VZKFNSQODIRRBD-SFHVURJKSA-N 463.584 4.487 0 40 JIAB O=C(NCc1ccc(Cn2ccnc2)cc1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 25643431 QVZOVVMANQDFCH-XMMPIXPASA-N 452.558 4.253 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCC3)c2)cc1 26115471 QXQTUGJIAHXSSQ-UHFFFAOYSA-N 476.620 4.402 0 40 JIAB C[C@H](OC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)N1CCc2ccccc2C1 28808886 BZYAEBKJWKYMTM-FQEVSTJZSA-N 466.541 4.124 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(Cc3ccsc3)CC2)ccc1OCc1c(C)noc1C 30541431 KWHANCUCCRVJPI-FNORWQNLSA-N 467.591 4.298 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3cccc(C)c3)C2)nc2ccccc21 31903623 FSVNPIBNQRZFDT-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(OC(F)F)c(Cc4ccccc4)c3)ccc21 32754934 CWZNRQXAYSSTFP-UHFFFAOYSA-N 460.458 4.125 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)s1 32819233 TZYVQZGKOBHEFS-UHFFFAOYSA-N 454.617 4.382 0 40 JIAB CS(=O)(=O)c1cccc(C(=O)Nc2ncc(Cc3ccc(OC(F)(F)F)cc3)s2)c1 32907127 RBTCJVDDOOHQLG-UHFFFAOYSA-N 456.467 4.288 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 34949547 YEIJCXRNCCDNNY-JTSKRJEESA-N 487.419 4.216 0 40 JIAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)cc1 39755167 GANZJNPFTRVMRD-UHFFFAOYSA-N 470.620 4.103 0 40 JIAB COc1cccc(O[C@@H]2C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCc3c(C)noc3C)cc2)c1 48308735 PXINJIOJJFVRTO-RNXOBYDBSA-N 478.545 4.389 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)CC1 57316387 ABDHBFFGYGWALL-UHFFFAOYSA-N 482.650 4.295 0 40 JIAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641542 BFWZVLWASWKPGJ-RUZDIDTESA-N 474.609 4.240 0 40 JIAB COc1ccc2cc(CNc3ccc(N4CCCCC4)cc3C(=O)N3CCCC3)c(=O)[nH]c2c1 57721794 ZMWLLCPJYOZREF-UHFFFAOYSA-N 460.578 4.375 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21)Nc1ccc(C(F)(F)F)cc1 67694866 FOHHXMUZIYHAOH-UHFFFAOYSA-N 477.439 4.070 0 40 JIAB CN(CCCCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 83860802 YKDANMVBIGGNII-FIXSFTCYSA-N 487.645 4.113 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1c2ccccc2C(=O)N(C[C@@H]2CCCO2)C12CCCC2 85878794 IFCCIXNUNRNEOZ-CNXCYTMISA-N 479.665 4.099 0 40 JIAB biogenic Cc1ccc(CNC(=O)c2ccc3c(c2)[C@@H](c2ncn(C(C)C)n2)CN3C(=O)c2ccccc2)o1 96156518 MXUMTIUKVBFTKE-QHCPKHFHSA-N 469.545 4.483 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 102398081 JUMTXTZRKUGVDT-GHDARCQNSA-N 456.608 4.383 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 138586094 ICTNWZQSLOJOKX-CYBMUJFWSA-N 495.757 4.036 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 223420135 VXVSLRRJCZCZEM-FQEVSTJZSA-N 452.979 4.274 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223560125 ZMZVTNXRRMKWBU-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 223665536 SMHWHLGJJPTROC-VXKWHMMOSA-N 454.983 4.370 0 40 JIAB CC[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224417896 RIIQSJDKBUUZCZ-HSZRJFAPSA-N 495.041 4.176 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 224586938 GKVLZRMHCUHJIG-NRFANRHFSA-N 450.576 4.284 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1Cl 224771002 MNHBEYXVMMJMKV-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1)c1ccccc1F 224798721 RDBGNDFZCSZXTQ-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB O=c1sc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n1Cc1ccc(Cl)cc1 225784633 RGIBARIDTDXWEI-UHFFFAOYSA-N 474.947 4.294 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500292 AHFUGTPDJLAUKX-FYYLOGMGSA-N 466.586 4.183 0 40 JIAB NC(=O)c1cccc(-c2cccc([C@@H]3CCCN(C(=O)c4cccc(Cn5ccnc5)c4)C3)n2)c1 257271197 MXGLEHTVTIZNGQ-XMMPIXPASA-N 465.557 4.112 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc3sncc3c2)C1 260749447 VJRULHPMVCPMJR-AWEZNQCLSA-N 480.011 4.388 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCOc2ccccc2C(C)C)S(C)(=O)=O)cc1Cl 260939163 QLNJFDMHVACHMM-QGZVFWFLSA-N 453.004 4.122 0 40 JIAB Cc1ccsc1CN1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 306140869 VFWRFHLWCYTSLY-YIXXDRMTSA-N 475.662 4.433 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 408597500 XBNARKAJNGHGLP-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@@H]2C1 408653271 FKIWRDXNDLQIFR-WQTXXOFMSA-N 478.932 4.144 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408664067 JBMGJHYNIRIWAE-IBGZPJMESA-N 468.550 4.173 0 40 JIAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)c1 408665691 VUYJUEUCEQGUGV-UHFFFAOYSA-N 481.730 4.206 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 408671678 TXJNPNBMZFQQIK-UHFFFAOYSA-N 470.481 4.493 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1 408673719 XSRPTDXKDGLLEA-GOSISDBHSA-N 484.508 4.153 0 40 JIAB COc1ccc(C(=O)[C@H](CC(=O)c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408689305 YDGJFOYHEJOGJF-DEOSSOPVSA-N 452.528 4.310 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)C2CCCCC2)cc1OC 409004114 OEBJFDCSESPHKH-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB COc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409086940 SCOGSAMJWRKCFZ-MOSHPQCFSA-N 450.491 4.198 0 40 JIAB O=C(O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 409096977 FLUOYFLVEXJPGN-MKMNVTDBSA-N 486.105 4.317 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 409142324 KTHVZORSEXHXRK-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br 409216231 GKQGZXWSENNIEA-FHXOWUIVSA-N 490.329 4.297 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)c1 409349364 QHVORUSXJUHPDN-ZSOIEALJSA-N 482.299 4.176 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OC(F)F)c(OC)c3)C2=O)cc1 409360276 ZQBQWRIHVFDAHV-WQRHYEAKSA-N 478.473 4.370 0 40 JIAB CCCc1cnc(Nc2cccc(C3CCN(C(=O)CNC(=O)OC(C)(C)C)CC3)n2)s1 585263130 NTMDHCDWPAUYCS-UHFFFAOYSA-N 459.616 4.465 0 40 JIAB CN(C)C(=O)Cn1cc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccccc23)cn1 590232258 CNAATYLDCHIOQA-UHFFFAOYSA-N 463.969 4.199 0 40 JIAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)ccc1OCc1ccccc1 956686 NVOZTFBSBBFHPS-QHCPKHFHSA-N 460.559 4.101 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3CCc3ccccc3)cc2c1 1373277 UBEIIUCODYTSOT-UHFFFAOYSA-N 486.601 4.030 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 1440667 PFCXULWXSIXDDX-UHFFFAOYSA-N 458.914 4.482 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nnc3cc(C)c4ccccc4n23)cc(C(=O)OCC)c1 1465569 WDDKLQJTMXKKOP-UHFFFAOYSA-N 492.557 4.275 0 40 JIAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1 2227206 WOPLHGQERYCERY-UHFFFAOYSA-N 457.534 4.395 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 2450301 SNKLAHRIDVWWMW-DOGKRZLPSA-N 470.356 4.041 0 40 JIAB Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)NCCO)cc1 2677899 RDMIOVNGOHMGRO-DEDYPNTBSA-N 459.329 4.441 0 40 JIAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]21)Nc1ccc(Cl)c(Cl)c1 2786958 YSXZXHGSMKLHOK-HOTGVXAUSA-N 487.130 4.232 0 40 JIAB Cc1ccc(Cn2cc(-n3c(S)nnc3[C@H](C)n3nc(C)c(Br)c3C)cn2)cc1 2809605 SZEUHSJOJDRIPQ-HNNXBMFYSA-N 472.416 4.294 0 40 JIAB NC(=O)c1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)sc2c1CCC2 3282413 LHBHORYWTHGYAU-UHFFFAOYSA-N 482.945 4.016 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O 3643276 AMBAXEQUPMEXMU-LJQANCHMSA-N 492.509 4.199 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2cccs2)o1 4375701 XPYVWYAWLPTJQS-JOCHJYFZSA-N 485.631 4.270 0 40 JIAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n1 8613809 DOHNUAFVKLKNIM-CQSZACIVSA-N 469.032 4.303 0 40 JIAB O=C(CC1CCCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 8673119 NLFNWEYWUMEBOV-UHFFFAOYSA-N 486.638 4.198 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O)N1CCN(c2ccccc2)CC1 8767358 XPJMUGJUOFVHED-CPNJWEJPSA-N 476.385 4.379 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 8879363 FNLUGPSGBJCVAY-UHFFFAOYSA-N 457.602 4.109 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCCCc3ccccc3)N(c3ccc(Br)cc3)[C@H]2C1 9061317 ZSLLUHHUIBGTQS-MOPGFXCFSA-N 465.438 4.157 0 40 JIAB CCN(CC)C(=O)CSc1nc(-c2cccc(C)c2)nc2c1Cc1c(CO)cnc(C)c1O2 9116391 WWVVFHVIYGLJOH-UHFFFAOYSA-N 464.591 4.305 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)[nH]n3)cc2)C1 9124335 JCQYDRPCMFMNET-CQSZACIVSA-N 474.970 4.109 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)cc1 9194423 SRSYMHMETDQIQK-GOSISDBHSA-N 454.548 4.307 0 40 JIAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 9233494 GQWPSBYZXHAMGD-AWQFTUOYSA-N 454.504 4.125 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2cccc(C)c2)cc1 9236196 ZYNQNSLWTMUZSZ-FCHUYYIVSA-N 485.569 4.438 0 40 JIAB CC1=C(CC(=O)N2CCC[C@H]2C(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 9306460 SPKMYPWQGOEQLV-HWXXGZROSA-N 453.535 4.357 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCCCO4)nnc2-c2ccncc2)cc1 9376899 ZYZRJKWRAZEPSA-UHFFFAOYSA-N 474.542 4.474 0 40 JIAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)nc12 9427524 KXVXVADXVHRVON-OAHLLOKOSA-N 459.593 4.429 0 40 JIAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)[C@H]1CC(=O)N(Cc2ccco2)C1 9582568 NKFDIPUZKCPZAZ-GKVSMKOHSA-N 451.450 4.118 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccccc2)cc1 9601098 DDFFCJPCZPTCPS-XMMPIXPASA-N 457.530 4.494 0 40 JIAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 9672626 IKMAXFSBLHJNER-JYLQPTBZSA-N 451.523 4.183 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCCc3ccccc31)n2CC 9703355 YAPMXHORVKFBMA-JOCHJYFZSA-N 482.650 4.213 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc1Cl 9782881 BGHOQVYDZFQJFN-CYBMUJFWSA-N 463.966 4.422 0 40 JIAB C[C@H](NC(=O)CCC(=O)N1CCN(c2cccc(Cl)c2)CC1)C12CC3CC(CC(C3)C1)C2 9851292 IQSUYZXBZALJJF-ABVOBTCJSA-N 458.046 4.490 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C(C)(C)C)ccc3OC)CC2)cc1 9955234 AJXQWQNDDNLILM-UHFFFAOYSA-N 460.596 4.041 0 40 JIAB COc1cccc(Nc2nnc(SCc3nc(N)nc(Nc4ccc(C)cc4)n3)s2)c1 12509982 YZIJMILLUPLTLE-UHFFFAOYSA-N 452.569 4.402 0 40 JIAB Cc1cc(NC(=O)Cn2c(CN3CCCCC3)nc3scc(-c4cccs4)c3c2=O)no1 12615300 AZDHOONOVAYARY-UHFFFAOYSA-N 469.592 4.108 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1 12729835 FYUVHEWOLFDPBN-HSZRJFAPSA-N 486.634 4.085 0 40 JIAB COc1cc(NC(=O)Cn2cnc3scc(-c4ccc(C)s4)c3c2=O)cc(OC)c1OC 12753861 TWDCBBLYTJUNPL-UHFFFAOYSA-N 471.560 4.159 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCc3ccc(Cl)cc3Cl)nc2c1 12773927 JDQYEMYFEIYGMQ-NSHDSACASA-N 453.347 4.163 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 12784810 LGDKBVRRCPXWEG-UHFFFAOYSA-N 469.346 4.107 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)C1=O 13056623 BJFUEMZKRPKHKJ-SANMLTNESA-N 474.586 4.485 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc([C@@H](C)CC)cc3)CC2)cc1 13062888 VOCPKUBBWCIHON-VQTJNVASSA-N 457.640 4.096 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)Cc3ccc(OC)c(OC)c3)c2C)cc1 13109678 JRQRUPOXLRKUSO-UHFFFAOYSA-N 465.546 4.342 0 40 JIAB COc1ccc(CCC(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)cc1OC 13134278 FCHHPFJZSLDXDV-UHFFFAOYSA-N 454.548 4.326 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2Cl)N2CCN(c3ccccc3F)CC2)cc1 13505027 ULOPNANBFYSKNY-RUZDIDTESA-N 492.986 4.434 0 40 JIAB CCSc1nnc([C@@H]2CCCN(CC(=O)Nc3ccc(C)cc3Br)C2)n1CC 13565130 HEIQPYGSNTXURL-OAHLLOKOSA-N 466.449 4.299 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585340 HUOHBZHWAYZHOL-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CC[C@H](C(=O)NCCSCc1ccccc1Cl)N(c1ccc(F)cc1)S(C)(=O)=O 13715348 ARFGTGYGNJRQGN-LJQANCHMSA-N 459.008 4.073 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1cccc(NS(=O)(=O)c2ccccc2)c1 14070973 IAFQMJYCQLFKKZ-JOCHJYFZSA-N 453.564 4.037 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)cc(C)c2OC)CC1 14273502 YCWGOZZVYCYWLN-UHFFFAOYSA-N 460.372 4.077 0 40 JIAB CCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H](OC(=O)CC)c1ccccc1 15229165 HEFPRWFPCKTTSR-FTJBHMTQSA-N 493.581 4.162 0 40 JIAB COc1cccc(NC(=O)N2CC[C@H]3CC(=O)N(CCc4cccc(OC)c4OC)CC[C@H]3C2)c1 15672768 SFBDVXCLTHGNJI-SFTDATJTSA-N 481.593 4.048 0 40 JIAB biogenic,in-vitro CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccccc3)nc2s1 15732012 XGWQPQPCFMLSKJ-UHFFFAOYSA-N 466.588 4.413 0 40 JIAB CCOc1ccc(CC(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1 15780839 ZQQLDPPPHAZWIG-JOCHJYFZSA-N 459.589 4.029 0 40 JIAB Cc1cc(C)cc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 16269276 CSTCTYWKUKFKON-UHFFFAOYSA-N 467.513 4.051 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCSC1CCCCC1 16491279 PIJFMJBSCIYZSV-UHFFFAOYSA-N 450.601 4.203 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)nc2)cc1 16843914 KSJBILKTGWRUJP-UHFFFAOYSA-N 461.337 4.328 0 40 JIAB O=C(Cn1cnc2c(sc3cccc(F)c32)c1=O)Nc1ccc(Br)cc1F 17149821 TZCVUMZKVZZGPO-UHFFFAOYSA-N 450.264 4.291 0 40 JIAB COc1ccc(N/C=C2\C(=O)N(c3ccc(OC)cc3OC)C(=O)c3ccccc32)c(OC)c1 17995884 STOLJGSEBRZNLE-HKWRFOASSA-N 460.486 4.361 0 40 JIAB C[C@@H](Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 18437989 JEHUQORBUWLOHG-RTBURBONSA-N 490.633 4.280 0 40 JIAB O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20107423 KSNORDRDNANCKV-UHFFFAOYSA-N 475.998 4.284 0 40 JIAB CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 20150242 NBPAGOGMLPPIFY-UHFFFAOYSA-N 473.367 4.411 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(OCC)cc3)cc(=O)n21 21797434 JZALZPOKUDGQFB-UHFFFAOYSA-N 463.563 4.244 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccc(Br)cc1Br 22029820 BHJRCUPZUUJASR-QPJJXVBHSA-N 493.243 4.481 0 40 JIAB COc1cccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 22100166 AGFBSNHDSLZNCL-UHFFFAOYSA-N 492.519 4.221 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)NC3CCCCC3)C2)cc1 22258964 LXKGKKDKXWSEDD-HXUWFJFHSA-N 483.634 4.097 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4cccc(C(F)(F)F)c4)CC3)n2)cc1 23055436 JFGSYXSKORPJNX-JXMROGBWSA-N 456.468 4.421 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccccc3F)c12 23128264 GPUZDHUMMUECAQ-AWEZNQCLSA-N 470.551 4.219 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(F)ccc2Br)cc1 23427484 BDMMEJJGDJEJHQ-CYBMUJFWSA-N 457.365 4.110 0 40 JIAB O=C(c1cccc(OC[C@H]2CCCO2)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26242178 CNGDRAJNKXDYJS-GOSISDBHSA-N 469.891 4.274 0 40 JIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2 27793866 HLQFGQJCJQQBFK-LJQANCHMSA-N 453.539 4.497 0 40 JIAB CCOc1ccc([C@@H](CNS(=O)(=O)N2CCC[C@@H](C)C2)c2c[nH]c3ccccc23)cc1OC 27960767 QAPJHHIVMIXXFC-WIYYLYMNSA-N 471.623 4.273 0 40 JIAB Cc1nc(COc2ccc(/C=C/C(=O)NCc3ccc(CN4CCOCC4)cc3)cc2)cs1 29717221 ZCJRUHDJENGYJN-DHZHZOJOSA-N 463.603 4.192 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 31903619 MWHLFOWJXMJEEQ-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1cc(-c2nn3c(C)nnc3s2)ccc1C 32127849 KVIBTXFUUYNNIR-UHFFFAOYSA-N 458.341 4.493 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)o2)n2c(s/c(=C/c3ccc(Cl)cc3)c2=O)=N1 32665872 UIEJWPAQFKAXFR-XOYGFPHKSA-N 489.984 4.429 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Cl)c3)C2=O)cc1Cl 35386267 MGKTZUGCZPZDNE-FRKPEAEDSA-N 453.303 4.383 0 40 JIAB COc1ccc(CN2CCN(c3nc(-c4ccc(OC)c(OC)c4)cc(C(F)F)n3)CC2)cc1 36614086 JSYKZELKAGHHAX-UHFFFAOYSA-N 470.520 4.429 0 40 JIAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c2c(c1=O)CCCC2 46027791 ZIMBUMBSMFZRJD-UHFFFAOYSA-N 473.982 4.272 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(C)c2C)CC1 57058630 JJQBHRGUWIVISB-GOSISDBHSA-N 466.557 4.250 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(N4CCN(Cc5cc(C)on5)CC4)c23)cc1OC 57286341 PRUGDLQJFJHGRW-UHFFFAOYSA-N 465.579 4.303 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1cccs1 57486940 OBVVFBNUWQTXPU-UHFFFAOYSA-N 461.316 4.485 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCc1ccc(F)cc1Cl 57487113 XDUUDZCETCMSLO-UHFFFAOYSA-N 454.845 4.043 0 40 JIAB CCCCCn1nc(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CCC3)c2ccccc2c1=O 58438047 BCPUSCPPNSAPEG-UHFFFAOYSA-N 464.591 4.281 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)cc3)n(Cc3cccs3)c(=O)c21 64817530 JTCSHPMTOHYFKR-UHFFFAOYSA-N 453.593 4.070 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NCc2ccc(C(F)(F)F)cc2)cc(OCC)c1OCC 67197581 GLWDJXTVPSEDKK-UHFFFAOYSA-N 469.456 4.375 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)c(C)c1 67218947 JDKIBEFPTPHASG-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB CCOc1ccc(-c2cc3c(SCC(=O)Nc4ccccc4C(=O)OC)nccn3n2)cc1 67290340 ZFVASJZSPLJTBD-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB Cc1cc(=O)c(C(=O)NCc2ccc(OCc3cccnc3)cc2)nn1-c1cccc(C(F)(F)F)c1 69615643 VRIQMLIPRUJCOR-UHFFFAOYSA-N 494.473 4.464 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N3CC[C@@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)[nH]n2)cc1 72341321 HWVTXGBMJKJDBJ-MRXNPFEDSA-N 484.482 4.475 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5c(c4)CCCC5)CC3)c2cc1Cl 89609038 ITEVVXYSTYHPKH-UHFFFAOYSA-N 487.021 4.140 0 40 JIAB Cn1c(CN2CCCCC2)nc2cc(NC(=O)CN3C(=O)c4ccccc4Oc4ncccc43)ccc21 95549721 GOOIKXFQWHWFKE-UHFFFAOYSA-N 496.571 4.345 0 40 JIAB COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 105652904 LZJGCIWOVFWQMQ-XGRCMKMKSA-N 491.009 4.111 0 40 JIAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2CC)cc1 108047384 UTTXEBJQJDBMQL-OAHLLOKOSA-N 454.552 4.429 0 40 JIAB CC(=O)O[C@H]1C[C@H](C(C)=O)[C@]2(C)[C@@H]1[C@@H]1CC[C@H]3C[C@H](OC(C)=O)CC[C@]3(C)[C@H]1C[C@H]2OC(C)=O 123205206 JMNKERZBPPNMPL-BLCWMZQOSA-N 476.610 4.249 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)C)cc1Br 222858801 JSUKXOOMMPGRNQ-MRXNPFEDSA-N 477.399 4.123 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223504773 LFZATROLQPOHPV-XNMGPUDCSA-N 476.548 4.270 0 40 JIAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223633886 SACVHUUVCFDXGW-PMACEKPBSA-N 457.939 4.048 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccccc1F 225520486 AJULWRDPUNMSRS-DEOSSOPVSA-N 450.579 4.445 0 40 JIAB Cc1nc(-c2cccnc2)sc1C(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 225859324 KGSGTXQCPXKSSM-HSZRJFAPSA-N 484.581 4.280 0 40 JIAB Cc1ncsc1-c1ccc(C(=O)N2CCC[C@@]3(C[C@@H](Oc4cccc(F)c4)CO3)C2)cn1 257234470 GTQBHQMGPXGOIC-HYBUGGRVSA-N 453.539 4.495 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCOCC2)C1)N1CCCCC1 257321960 WEBPUZJAADEAHD-RUZDIDTESA-N 463.018 4.157 0 40 JIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@]1(C)C[C@H]3OC(C)=O 257348382 FDUDUOISJCKURU-USDIBFHPSA-N 478.626 4.185 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1OC 408545649 LXOIGMACDBRSGF-UHFFFAOYSA-N 482.602 4.402 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(OC)cc2OC)cc(I)c1OCC 408558825 WIIDNVCDRGPAHJ-UHFFFAOYSA-N 471.291 4.358 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 408588462 GICSKLUZXCWBOI-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1 408606893 MNQDPRLIEVRCDK-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB COc1cc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c(OC)cc1Cl 408624953 WEWQYJUWVPYYAB-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@@H]4C3=O)cc2)CC1=O 408644231 SCQCXOKCIYKONN-CPYVPJLFSA-N 474.557 4.127 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408660471 LQQOQMLZMUGXCK-UHFFFAOYSA-N 474.941 4.362 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2C)cc1 409004803 RZMXZFZFEARNJL-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1 409141406 NSELALPDZFJNDC-HAHDFKILSA-N 495.601 4.233 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 409348700 SDDGJAVWHGDUEM-UHFFFAOYSA-N 478.405 4.345 0 40 JIAB COc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409391338 NFUVVQFDCWAZCD-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB O=C1CN(Cc2ccccc2)Cc2ccc(C(=O)NCCc3ccccc3)cc2OCCCCCN1 643573328 STKMMDMSYAREOV-UHFFFAOYSA-N 485.628 4.340 0 40 JIAB C[C@@H](N1C[C@H](C(=O)NCc2cc(Cl)cc3c2OCOC3)CC1=O)C12CC3CC(CC(C3)C1)C2 1565524818 OQTQUSWHINFYRU-XOZUIUEHSA-N 473.013 4.276 0 40 JIAB CCCCc1ccc(CN2CCCCCc3cc(C(=O)N(C)C)ccc3OC[C@@H](O)[C@@H](O)CC2)cc1 1615123740 UWINRLUHJRIGIJ-WUFINQPMSA-N 496.692 4.450 0 40 JIAB CC(=O)Oc1ccc(Cl)cc1N1C(=O)c2ccc(-c3nc4ccccc4c(=O)o3)cc2C1=O 1305282 RWWLJAMCABNMJE-UHFFFAOYSA-N 460.829 4.234 0 40 JIAB COc1cc(C(=O)Oc2cccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC 2057804 AMVOVWZBKPEZMU-UHFFFAOYSA-N 498.484 4.177 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)c1C 2640972 SKZRVYBBHDIKAB-IBGZPJMESA-N 494.544 4.106 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 3656135 YBOPPVBGORACCS-DEOSSOPVSA-N 489.455 4.423 0 40 JIAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1nccs1 6577033 MTOQALZXQYNHJA-UHFFFAOYSA-N 494.627 4.188 0 40 JIAB COc1ccc(OC)c(NC(=O)CCC(=O)N(Cc2ccc(OC)c(OC)c2)c2nccs2)c1 6924492 FJBHQAAIDDAUEX-UHFFFAOYSA-N 485.562 4.130 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(Cc2nnc(-c3ccc(Br)s3)o2)C1=O 8735501 GRNPWETXBGPSOA-LJQANCHMSA-N 461.341 4.004 0 40 JIAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C[C@H]1CCS(=O)(=O)C1 8763853 GSKSEGXLQYMIAD-GFCCVEGCSA-N 486.409 4.118 0 40 JIAB C[C@H](Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8825100 KVMLQLXNLGYTGT-AWEZNQCLSA-N 452.561 4.050 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)cc1 8850490 WNFKEYBRPUQIEG-OAHLLOKOSA-N 468.604 4.252 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2ccc3c(c2)OCCO3)cc1 8937736 NBKQEDBRXFMFCU-UHFFFAOYSA-N 450.516 4.450 0 40 JIAB COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 8985271 XRSTVAARYPTLJL-UHFFFAOYSA-N 468.516 4.299 0 40 JIAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(Oc2ccccc2)cc1 9130360 JBMJCIKSERAIHO-UHFFFAOYSA-N 451.548 4.314 0 40 JIAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21 9167528 KZZWWQFQEXQWAG-UHFFFAOYSA-N 467.385 4.412 0 40 JIAB Cc1nnc2n1N[C@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1F)S2 9237634 PLUBASWJXWBCJQ-CVEARBPZSA-N 466.311 4.025 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1S(=O)(=O)N1CCCCC1 9253228 JRRPXGHDPBKCPH-UHFFFAOYSA-N 493.633 4.407 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 9281434 JQOWBADZVXFIAY-UHFFFAOYSA-N 470.360 4.102 0 40 JIAB COc1ccc(OC)c([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)c1 9309733 CEINMHJTTIMYIJ-JWQCQUIFSA-N 453.502 4.211 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 9329247 YHQXLYXFMADABQ-ICSRJNTNSA-N 457.530 4.178 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9345352 ZNWXLCGDCZSTCI-FTJBHMTQSA-N 496.523 4.295 0 40 JIAB CCOC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 9359152 SIQCUWZAXQJUQD-RGYUWNBKSA-N 482.511 4.362 0 40 JIAB COc1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1OC 9414885 NYMGVSDVMKXQTJ-UHFFFAOYSA-N 455.927 4.193 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1C)C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9451420 MAFFTVKJNPGOHO-VXKWHMMOSA-N 468.619 4.372 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)c1ccc(-c2nc3ccccc3s2)o1 9535011 UJQRQLAUJINFNE-MRXNPFEDSA-N 484.603 4.001 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)OCc2nc3ccc(Cl)cc3n2CCO)c1 9545138 IUKMNLONPXSCDA-UHFFFAOYSA-N 455.898 4.223 0 40 JIAB COc1cccc(C(=O)CSc2nnc(CCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 9582799 YXKJEZWECHAOBK-UHFFFAOYSA-N 458.971 4.332 0 40 JIAB CC(C)OCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C2(C)C)nc2ccccc2c1=O 9621206 WQKHYZKYQOKXBB-UHFFFAOYSA-N 494.617 4.068 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)NCc3ccc(OC)c(OC)c3)n2-c2ccccc2)c1 9672416 ZBUOZNHNVZZRDU-UHFFFAOYSA-N 490.585 4.369 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccc(F)cc1 9856866 VDHVVETXTVNTPE-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1Cl 9974669 VIMMGFYHGNGHRV-CQSZACIVSA-N 457.379 4.350 0 40 JIAB O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 10220730 QJSJWSPWYGQQIC-UHFFFAOYSA-N 453.951 4.249 0 40 JIAB COc1cccc2cc(-c3csc(NC(=O)[C@H]4CCCN4S(=O)(=O)c4cccs4)n3)oc12 10748967 VIGRCVPGTGKHDA-OAHLLOKOSA-N 489.600 4.418 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@@H]2CCCO2)c2ccccc2S1 12108189 QJVSMEKTDKBYDK-MOPGFXCFSA-N 487.695 4.457 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCC2)n1-c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2 12133544 QEYVNBUWNMLPAE-DKERFCRFSA-N 465.667 4.429 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SCC2 12140557 GQPMOHQGZYDAHL-UHFFFAOYSA-N 495.626 4.405 0 40 JIAB CCc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(OC)c(OC)c4)no3)c2N)cc1 12415439 AHRUKZFKBPMYJS-UHFFFAOYSA-N 494.577 4.123 0 40 JIAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)NC(=O)NC1CC1 12469060 QTJZMMHIEPPEOS-GXTWGEPZSA-N 461.657 4.163 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1 12478358 UCGDPSGRJROVAD-QHCPKHFHSA-N 490.564 4.141 0 40 JIAB CC(=O)c1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)c2)cc1 12548582 ONYSLHWTQUWXFT-UHFFFAOYSA-N 466.515 4.104 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccc(Cl)cc1 12551266 DNEKLAUTXCUGMA-NRFANRHFSA-N 482.009 4.020 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1 12701882 JIWRKLLYNLYOKI-DEOSSOPVSA-N 492.599 4.294 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)c1C 12735225 ARAPWDMIQWUHFR-XMMPIXPASA-N 469.582 4.276 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12814722 NDXWVKLIYQMNBP-NRFANRHFSA-N 481.597 4.301 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12873227 PECKDILRZFGKHT-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 12889939 OCOLQOHEZBGRBF-UHFFFAOYSA-N 476.147 4.221 0 40 JIAB COC(=O)[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc3cc(Cl)ccc3nc2C)CC1 12922558 ZUSLYALVEWYMJB-QFIPXVFZSA-N 455.917 4.008 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCC(C)C)nc3sc4c(c3c2=O)CCCS4)cc1 13002272 RWSXEAAPPRROBC-UHFFFAOYSA-N 475.661 4.358 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(-c4cc(Cl)ccc4Cl)n3N)n2)c(OC)c1 13120968 ZTBCKOIPEPSKRG-UHFFFAOYSA-N 479.349 4.325 0 40 JIAB Oc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13151210 VYVKXMZQZSGWEY-RUZDIDTESA-N 497.628 4.143 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506619 KWBRXMSUGOHLKJ-RUZDIDTESA-N 477.561 4.307 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507953 RXEGYJNOALGIOT-DEOSSOPVSA-N 497.592 4.429 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 13669815 GNHDPTXBJHFVNA-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3c(C)noc3n2)s1 14231283 KWUDNNBLJASOPF-UHFFFAOYSA-N 456.549 4.071 0 40 JIAB CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O 14250940 WTKUXEVUKAUUGA-UHFFFAOYSA-N 474.561 4.008 0 40 JIAB Cc1ccc(C)c(-n2c(S[C@H](C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc3c2=O)c1 15754404 RRSMPERECWUGJZ-GOSISDBHSA-N 461.591 4.472 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccccc4C(=O)NC4CC4)cc3C2=O)c1 16015151 ZBHPNOMACXTISZ-UHFFFAOYSA-N 453.498 4.249 0 40 JIAB COC(=O)c1ccc(COc2ccc([C@H]3NC(=S)NC(C)=C3C(=O)OCC(C)C)cc2OC)cc1 16043820 KWWNMEXDKWVRNV-HSZRJFAPSA-N 498.601 4.053 0 40 JIAB COc1ccccc1N([C@@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(Cl)c(Cl)c1 16046631 OXVBQXIWANLNFK-NSHDSACASA-N 485.311 4.264 0 40 JIAB COc1ccc(-c2cc(O)nc(SCc3nc(-c4ccc(OC)c(OC)c4)no3)n2)cc1 16954631 XIEWPADBYQGQML-UHFFFAOYSA-N 452.492 4.217 0 40 JIAB Cc1cc(Nc2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)n1 17012860 MTNYEOXLDHHIKH-UHFFFAOYSA-N 485.613 4.291 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 18188642 WBROSPOPDMKVCX-JNKARSBBSA-N 455.418 4.046 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)cc1Cl 20006126 LYJRCRZEZCHGEN-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1OC 20037383 SCUTXYSKQNEAOD-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)c1 20241882 DUQAURXXGMNZPJ-UHFFFAOYSA-N 461.562 4.287 0 40 JIAB CC(C)Oc1ccc(CNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 20493845 QULBZFZFIKMQGT-CQSZACIVSA-N 459.395 4.252 0 40 JIAB CCN(CC(=O)NCC(=O)Nc1c(C)cc(C)cc1C)Cc1ccc(Br)s1 20814955 LSBFBWKPLBLJFW-UHFFFAOYSA-N 452.418 4.013 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 22232897 NFBUATCHCVVKDR-UHFFFAOYSA-N 482.455 4.227 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1C 22268508 CTPIJKSFFZQHPV-QHCPKHFHSA-N 482.602 4.239 0 40 JIAB COc1ccc(Nc2nc(COC(=O)CN3C(=O)N[C@@]4(C[C@@H](C)CC(C)(C)C4)C3=O)cs2)cc1 23866962 WUJNNTFCBVEDMQ-IZHWHUGBSA-N 486.594 4.075 0 40 JIAB COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CC[C@H](C)C4)CC2 25393343 BKWQTARJNMLXOC-KRWDZBQOSA-N 494.661 4.228 0 40 JIAB O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 25814954 HBWKDROCVHPMFT-MRXNPFEDSA-N 452.557 4.386 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C(C)(C)C)c1 27912830 SIRURLZKACIMQY-UHFFFAOYSA-N 469.563 4.206 0 40 JIAB CNS(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc(C)c1C 32868991 KQYSPWZAJPTCIC-UHFFFAOYSA-N 455.561 4.011 0 40 JIAB Cc1noc(C)c1COc1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 36332507 OMQWRRAYOMTDKA-UHFFFAOYSA-N 460.456 4.247 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1 39996921 BDRBOIIXVPUDFM-AREMUKBSSA-N 468.601 4.456 0 40 JIAB Cc1noc2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)Nc3ccc(Br)cc3F)c12 40024777 KXBGMWJENPFVEP-JTQLQIEISA-N 462.275 4.494 0 40 JIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2cc(OC)c(OC)cc2OC)CC(O)=N3)cc1 40310130 QBEJUUDRLNFWAR-INIZCTEOSA-N 452.463 4.334 0 40 JIAB biogenic COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 41086182 LAJAAZMLLWPYKV-UHFFFAOYSA-N 468.564 4.108 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1S(=O)(=O)Nc1ccccc1 44871700 BGQPASOEVKHWOD-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1cccc(OC)c1 57426159 DXFCSWFPCAAIPT-KRWDZBQOSA-N 457.621 4.398 0 40 JIAB CC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 57641614 VPAQAAGAAMJUNL-DEOSSOPVSA-N 478.572 4.070 0 40 JIAB CC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(NC(=O)COc3ccccc3)cc2)CC1 58168247 YKNFBFHLQNVFIW-UHFFFAOYSA-N 454.523 4.260 0 40 JIAB COc1ccc(CN2C(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)c3ccccc3C2=O)cc1 65522596 AWTICGJEBKWKOF-LPYMAVHISA-N 459.498 4.444 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1C 71326942 HEAGVARDYKVCQX-UHFFFAOYSA-N 467.525 4.408 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 86053390 PMPHXELDAIEPJO-RQTOMXEWSA-N 474.513 4.072 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 96371301 IPZVCCJDUABKDG-AWEZNQCLSA-N 488.336 4.249 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 101309811 AKLLQNNQSJXFRE-WXNNJLFXSA-N 459.930 4.038 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3cccs3)[C@H]42)cc1 102026457 UCNBVVAYWYZUQQ-UZBCCLFXSA-N 480.636 4.484 0 40 JIAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103461363 BZLWMYVSAZFXPX-SJMTWJMASA-N 452.913 4.346 0 40 JIAB COc1ccc(OC)c(-n2c(CN3CCN(c4cccc(C)c4)[C@H](C)C3)nc3ccccc3c2=O)c1 104564866 NYKDCWFFCKZWMX-OAQYLSRUSA-N 484.600 4.422 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)N1CCOCC1 106693686 JRABAJLXNUBUCL-YVLHZVERSA-N 467.330 4.149 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)c3ccc(C)c(C)c3)cc2)cc1 222699518 BQFZBOHRDKSKCP-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223519641 OIMZUZKJJUMSQN-DNQXCXABSA-N 469.570 4.227 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(=O)(=O)c2ccccc2)cc1 223672581 NZAPQHOVLMUUCH-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(C)ccc1C)S(C)(=O)=O 224176041 QWSHNZDTXJWWPK-HXUWFJFHSA-N 453.004 4.005 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 224194911 RFAFXOJLPXWNFA-UHFFFAOYSA-N 499.608 4.010 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(F)cc2)cc1 224397176 FRRDHTNGLYSJBB-SFHVURJKSA-N 486.565 4.306 0 40 JIAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccccc3C)n2)cc1 224543905 JDNNJYMJVIHMES-STZFKDTASA-N 474.542 4.202 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 224831112 YZHRVKXRVOGVBI-BJKOFHAPSA-N 457.559 4.462 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224968885 AWWIXOOHWKYLPQ-OAHLLOKOSA-N 483.392 4.333 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2 225001604 XLRAPCHENVGQAI-HXUWFJFHSA-N 450.579 4.257 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(OC)c(C)c1 225014717 MRKXTQPQFRQXEE-QHCPKHFHSA-N 488.650 4.387 0 40 JIAB CC[C@H](C)NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1-c1ccc(OC)cc1 225539775 LAVXEHKZKFLSAW-INIZCTEOSA-N 462.575 4.396 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257275110 NNYFLPPJARSXMS-JOCHJYFZSA-N 462.937 4.383 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OCc2cccc(F)c2)cc1 257299506 RQJIWEZKBAAZAB-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccccc1F 257337531 YTEJIKJNXWRHDB-VKIQVIDCSA-N 450.554 4.206 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1C 260951630 YRPYJIFSCSJLPR-FDDCHVKYSA-N 458.624 4.314 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1 408561125 QVWDPRSWSUTWOA-UHFFFAOYSA-N 456.486 4.288 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)NCc1ccc(Cl)cc1Cl 408563044 TVBLQVMIZLCLBB-UHFFFAOYSA-N 471.406 4.172 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(C(F)(F)F)cc1 408620397 JKWGEKLUIJQVMQ-UHFFFAOYSA-N 456.486 4.288 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408661935 OYKGNEOWYRHYKU-KDURUIRLSA-N 454.910 4.124 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C(=O)N1CCCC1 408693254 LKYYSXVVTLYTPA-UHFFFAOYSA-N 466.559 4.311 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1-c1ccccc1)c1ccc2c(c1)OCO2 408705119 YLACCWZKBJOUQN-UHFFFAOYSA-N 452.532 4.267 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409150988 FUCLLZZDDGSSRD-UHFFFAOYSA-N 478.405 4.195 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C 409352792 ZJQBCDUZLCRUET-KRWDZBQOSA-N 451.596 4.216 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)cc2)C1=O)N1CCCCC1 409382875 WUULMLRKMRBBGA-STZFKDTASA-N 454.523 4.454 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)n2CC)cc1 649381 UORGZICXXMMTNY-UHFFFAOYSA-N 467.595 4.434 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913702 MCENMDCGCADBPH-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 913748 LUZNUWMIAPOMES-UHFFFAOYSA-N 494.544 4.153 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1 933142 AXGLNPSRTXXZQF-QGZVFWFLSA-N 468.616 4.036 0 40 JIAB O=C(NCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 1218884 QYZYBOWBHLNZJX-NDENLUEZSA-N 479.330 4.265 0 40 JIAB O=C(c1coc(=O)c(Br)c1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 1301274 TYWGSOVENKEVHU-UHFFFAOYSA-N 468.347 4.191 0 40 JIAB c1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCN(c3nc4ccccc4s3)CC2)cc1 1327860 IGLWJHDWCPVHQR-QFIPXVFZSA-N 473.631 4.304 0 40 JIAB CCCSc1nc(N2CCN(C(=O)OCC)CC2)c2c3c(sc2n1)COC(C)(C)C3 2333176 WBVCGVMTHQNJQN-UHFFFAOYSA-N 450.630 4.323 0 40 JIAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2ccc(Cl)cc2)SCC3)s1 2496895 NLSUJJDNHSCICY-UHFFFAOYSA-N 498.080 4.228 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccccc2)CC1 2618105 XJEXHFHSAMIEJG-UHFFFAOYSA-N 496.032 4.049 0 40 JIAB aggregator CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1C 2645698 IKPDXVFEAPOHNW-UHFFFAOYSA-N 494.569 4.015 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723416 MSUKKIYEIQSAMD-UHFFFAOYSA-N 468.922 4.467 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCc2ccccc2C1 3340594 ZYNCGKUPYHOJEG-DEOSSOPVSA-N 484.581 4.457 0 40 JIAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3392249 PIFYKBIMUFMHEH-HXUWFJFHSA-N 484.643 4.043 0 40 JIAB CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccc(Br)cc23)N=C1S 3641967 XXHHAZOWUXYODU-KPYNCUPYSA-N 489.439 4.294 0 40 JIAB COc1c(Br)cc(Br)cc1[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 3679509 HFTFSGBWUNXUFL-NVXWUHKLSA-N 480.156 4.390 0 40 JIAB O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1CN1CCCCC1)c1ccccc1 5984519 WZPRZVLVOXYOQN-UHFFFAOYSA-N 475.570 4.453 0 40 JIAB Cc1ccc(C)c(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 8431537 YJOMFNKGKHAQLT-QHCPKHFHSA-N 472.585 4.205 0 40 JIAB COc1ccc(C(=O)NC[C@]2(C)C[C@@H](NC(=O)c3ccc(OC)c(OC)c3)CC(C)(C)C2)cc1OC 8742128 OAOTXEIIIYQSJM-WTYVLRPYSA-N 498.620 4.466 0 40 JIAB COc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 8882693 IEFDCZYOIWSBDY-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)NCc2ccccc2OC)cc1 9100825 KZOLBYFCDKHBTI-GOSISDBHSA-N 451.548 4.149 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(Cc3cccs3)n2C2CC2)n1 9127232 RFLVPWYNPFGILD-UHFFFAOYSA-N 450.597 4.377 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(=O)[nH]c1 9217054 GWDZYYUUPSEEHU-UHFFFAOYSA-N 486.981 4.072 0 40 JIAB C[C@@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@H]3C1=O 9304006 WKGYIJPAKTYYHC-QVMIWEDESA-N 468.347 4.036 0 40 JIAB COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 9409025 RJCGXKFTUXUACX-RUZDIDTESA-N 465.550 4.407 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)cc1)OCC3 9430092 IJBTYQNEQDKBAH-OAQYLSRUSA-N 456.329 4.132 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@H]4C)c(=O)c23)s1 9446649 XFXXPBUYIVHWEI-CYBMUJFWSA-N 464.572 4.259 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1)c1ccccc1 9449861 BLPTUOFASBJDNH-SFHVURJKSA-N 463.559 4.105 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)Nc1ccccc1C(=O)NC1CC1 9468297 FOUSFJVSFUELHT-UHFFFAOYSA-N 488.548 4.091 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1 9490934 UFIHQRYQFXKHCS-ABYGYWHVSA-N 496.567 4.149 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)[C@@H](c3ccco3)C2)cc1 9501910 PGAQINJGUSUSMZ-RUZDIDTESA-N 476.621 4.380 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)c2Cl)cc1 9507008 FMMKWLCPGUJSTE-UHFFFAOYSA-N 480.952 4.122 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)nc2ccsc12 9512585 QZNAYPQUJBMGDB-AWEZNQCLSA-N 459.984 4.368 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc(C(C)(C)C)cc1 9546060 XZLHTSBDDGRAFW-UHFFFAOYSA-N 465.575 4.488 0 40 JIAB COc1ccc(C(=O)NCCc2nnc3ccc(SCc4cccc(C(F)(F)F)c4)nn23)cc1 9578647 IZCQXXQZMHFHRM-UHFFFAOYSA-N 487.507 4.417 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc1 9632289 LHKUHCCJLQZRRC-UHFFFAOYSA-N 494.598 4.215 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C(=O)OC)C1 9639047 ABELKAMCXOYWEP-UHFFFAOYSA-N 473.370 4.126 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CSc1nnnn1Cc1cccs1 9765064 RSCHTTNOECYFSB-UHFFFAOYSA-N 490.014 4.016 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc2)CC1 9872671 UDGYPVAIURCSEC-UHFFFAOYSA-N 493.633 4.344 0 40 JIAB CCOC(=O)c1cc(NC(=O)/C=C/c2cc(Br)ccc2OC)ccc1N1CCOCC1 9892712 BKRQCJCYUBDNOL-RUDMXATFSA-N 489.366 4.123 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2F)c1 9963961 WADKXUVROMQANK-UHFFFAOYSA-N 465.506 4.273 0 40 JIAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(Cl)cc2Cl)CC1 10010523 YPHINVAWMUFADW-UHFFFAOYSA-N 456.757 4.333 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(c2cccc(Cl)c2)CC1 10112739 IPVFDTMLCAATLP-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 10301057 MRTGRTWRYIPFAJ-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)NC(C)C)c2)cc1 10315205 PQFWPOCVTRHUBS-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCC[C@@H](C)C1)S(=O)(=O)c1ccc(Cl)cc1 10541518 ZWRMULPRFZYYLT-QGZVFWFLSA-N 450.988 4.193 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693616 JIJZIJOFTKZDGE-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 11142344 SDPDYRXISMQSAG-DEOSSOPVSA-N 456.608 4.076 0 40 JIAB CCn1c(CSc2nccn2-c2cc(C)ccc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 11256029 BCJKXQYVWAEHIH-UHFFFAOYSA-N 469.636 4.401 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 11363647 QKVJXLCRYYGHRH-HXUWFJFHSA-N 465.619 4.495 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)cc2)ccc1F 12521194 KOLUOIIZAYQYHK-HSZRJFAPSA-N 485.581 4.485 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)cc1OC 12542017 YWNZDHYOOFSHIJ-UHFFFAOYSA-N 473.986 4.269 0 40 JIAB CC(=O)NCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2OCC(F)(F)F)s1 12605310 IGTBNQUHIMKGSK-UHFFFAOYSA-N 476.420 4.145 0 40 JIAB O=C(CN1CCc2sccc2[C@@H]1c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12679114 HPPHHEZXYPDZKS-HSZRJFAPSA-N 487.672 4.180 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1 12686502 YTJLCFDRZHWVEH-LJQANCHMSA-N 489.372 4.139 0 40 JIAB CCCOc1c(Cl)cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1OC 12773989 YAOOKWRPJKFXJN-UHFFFAOYSA-N 454.957 4.403 0 40 JIAB Cc1ccc(S(=O)(=O)n2cc(CCCN3CCn4cccc4[C@H]3C)c(C(F)(F)F)n2)cc1 12775364 FKYLURSBFCXXSB-QGZVFWFLSA-N 466.529 4.258 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1OC 12847320 WZKRHTWEPFQELZ-UHFFFAOYSA-N 460.530 4.183 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1 12902449 ALXRGSUVHNKRLS-UHFFFAOYSA-N 494.491 4.121 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3cccc(I)c3)c(=O)oc2c1 12975226 UMLXAVZLVWBCDM-UHFFFAOYSA-N 463.271 4.286 0 40 JIAB CC(C)CC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083439 KSINKBOZJLSVLC-SFHVURJKSA-N 450.587 4.025 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)cc1 13163395 KFHSHEUFFOIAHU-OAQYLSRUSA-N 465.600 4.467 0 40 JIAB CC(C)[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13498781 ULFPLWXADIVGIG-QHCPKHFHSA-N 492.580 4.033 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499531 REOGVPMJBUQCBM-RUZDIDTESA-N 474.609 4.321 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506059 QGXDASAWQQIIMM-JOCHJYFZSA-N 469.538 4.043 0 40 JIAB CC[C@@H](C(=O)NCCSCc1cccc(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712369 LWYIGRSXMRPXHO-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB COc1ccc(-n2c(O)c([C@H]3NCCc4ccccc43)c(=O)n(-c3ccc(OC)cc3)c2=S)cc1 13757570 CBGXKFMGXUVBLX-DEOSSOPVSA-N 487.581 4.316 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cc(C)n(C2CCCCC2)c1C 14083628 CZOAWADQIXZXCS-UWHSVAFCSA-N 486.682 4.455 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)cc2)C1 16708087 FLVNUZFIBNUKBT-MRXNPFEDSA-N 478.998 4.103 0 40 JIAB COc1ccc(C(=O)N(C)CCOc2ccccc2Cl)cc1S(=O)(=O)N1CCCC[C@@H]1C 16966731 IUBQEQVYFUMITM-KRWDZBQOSA-N 481.014 4.063 0 40 JIAB COc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1CCCO 17136152 RBQSAGMFSVGIBU-IZHYLOQSSA-N 487.647 4.015 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(C)cc3)s2)NC(=O)N[C@H]1c1ccco1 18245154 NZYYWPVAYMWPLV-KRWDZBQOSA-N 471.564 4.147 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)ccc1C 20006905 XAOFMKBMSJZQDI-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)S(=O)(=O)N(C)C)c1 20244737 ILUAGILLNZPJFG-UHFFFAOYSA-N 467.591 4.134 0 40 JIAB Cc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC4(CC3)OCCO4)c2c1 20381516 IKTCYASGCUJSEB-UHFFFAOYSA-N 458.967 4.373 0 40 JIAB COc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCC4(CC3)OCCO4)c2c1 20381579 BWZIWSKGOTULJL-UHFFFAOYSA-N 474.966 4.073 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2cccc(C)c2)c2ccccc23)cc1 20573935 WJDXRVVQXHTOOB-SANMLTNESA-N 457.555 4.222 0 40 JIAB CCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1OC 20633465 YMLAKCCGZIMPSB-QHCPKHFHSA-N 451.523 4.312 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 20766887 NBIHRZQOAANUIV-UHFFFAOYSA-N 468.506 4.006 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 22274746 HJXURBUJNFJFCO-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1)c1ccc(OC)cc1 22362922 MNCIYXKARFTCIH-HSZRJFAPSA-N 498.601 4.175 0 40 JIAB COc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22431431 DVOYYAJPGPMPTN-UHFFFAOYSA-N 482.602 4.175 0 40 JIAB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3N2)cc1 22579728 QJNWUPKMMKZQKJ-BRWVUGGUSA-N 467.923 4.425 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1 22854737 KUXVAJQCQGQTBH-QHCPKHFHSA-N 477.634 4.365 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)cc1 22929279 AVMLMGLJXXGGEX-XMMPIXPASA-N 452.553 4.039 0 40 JIAB Cc1ccc([C@@](O)(CCNC(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1 26288746 WKQNXIGJWMDOPL-QKKBWIMNSA-N 453.461 4.137 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2C)c1 27242164 CCYNOCFYFFCGHD-UHFFFAOYSA-N 465.575 4.495 0 40 JIAB O=C(COc1ccc(C(=O)c2ccc(Cl)cc2)cc1)Nc1ccc(N2CCOCC2)cc1 28829472 LUWHMAJEKNWJSY-UHFFFAOYSA-N 450.922 4.425 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 30860182 HVAOGGKZDNXXHP-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)NC[C@@H](c1cccs1)N1CCOCC1 31528957 ZKYOQJGPJWPBTK-INIZCTEOSA-N 455.443 4.101 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 32125094 NMFNFEOHOIDTKT-UHFFFAOYSA-N 488.613 4.175 0 40 JIAB CC[C@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)n1Cc1ccccc1)N(C)C 32842512 RCVVRRGXAGHYGP-GHTZIAJQSA-N 492.649 4.195 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6O)[C@H]45)[C@@H]3C2=O)cc1 36626583 KNMXIGAYTQZILS-FEUSSREZSA-N 490.606 4.128 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)Oc2ccc(Cl)cc21 38857114 WTPQYKWEBIDSGS-HNNXBMFYSA-N 469.268 4.178 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(Cc2ccc(Cl)cc2)CC1 39755422 GNFVQFZKUBULDI-UHFFFAOYSA-N 491.038 4.448 0 40 JIAB Cc1ccnc(NC(=O)C2CCN(Cn3nc4c(Cl)cc(Cl)cn4c3=S)CC2)c1 40149199 GXCHDZNWFOSZTR-UHFFFAOYSA-N 451.383 4.184 0 40 JIAB Cc1ccc(C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1F 41089771 XCHNJOBSZODUHT-UHFFFAOYSA-N 469.904 4.404 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4CC(C)C)n3)cc2)c1 41089826 BLWJQHLZPZMBNS-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1OCC 46769023 WAQZIBYDEZTLMU-MJGOQNOKSA-N 495.041 4.416 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(F)c(F)c2)c(N)c1-c1nc(-c2ccc(C)cc2)no1 46914428 RDWMMZGPXRUHQI-UHFFFAOYSA-N 456.478 4.130 0 40 JIAB Cc1ccc([C@H]2CN(Cc3ccccc3)C[C@@H]2c2cc(=O)[nH]c(NCCCc3ccccn3)n2)o1 57773519 VGIJWLHFZNLOAY-ZEQRLZLVSA-N 469.589 4.494 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3Cl)n(Cc3ccc(F)cc3)c(=O)c21 64817367 SUXFWEHGSWWHFX-UHFFFAOYSA-N 485.972 4.493 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc(OC)ccc3OC)C2)c(OC)c1 95945242 PNGMLRNAGVBMRN-HSZRJFAPSA-N 482.558 4.261 0 40 JIAB COC(=O)[C@H]1Oc2cc(C)oc(=O)c2[C@H]1c1cccc(OC)c1OCc1ccccc1Cl 96335781 MBSCEYMPZIIPRO-KNQAVFIVSA-N 456.878 4.255 0 40 JIAB COC(=O)C1=C(c2ccc(Cl)cc2)NC(=S)N[C@@H]1c1cc(Br)ccc1OC 105093752 OEAIARAXBIUMKW-QGZVFWFLSA-N 467.772 4.214 0 40 JIAB COc1ccc(CCN2C(=O)[C@H]3[C@H](C4CCCCC4)N(c4ccccc4)O[C@H]3C2=O)cc1OC 105905773 RCMACQQNRTZIDC-CCDWMCETSA-N 464.562 4.001 0 40 JIAB C[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222739746 OPIBEBVBFWVFGV-INIZCTEOSA-N 485.433 4.013 0 40 JIAB C[C@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222803415 OKUQXGFZAXHZFS-APWZRJJASA-N 465.377 4.085 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223705113 MMTGQRDXTXRWDE-RTWAWAEBSA-N 485.949 4.229 0 40 JIAB COc1ccc(CN(C(=O)CCCOc2ccc(OC)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224065083 RVPIUQXZYOXOOJ-FQEVSTJZSA-N 468.594 4.339 0 40 JIAB CCc1ccc(OCCNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 224081374 UHYYEMPPPYBFTA-UHFFFAOYSA-N 452.576 4.475 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1Cl 224160929 KJAAWULBNFANTO-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1Br 224382825 AFRNYDYLBFWFGK-HXUWFJFHSA-N 479.390 4.473 0 40 JIAB COCc1cccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)c1 224566537 SPFQTNJFBKFBFH-UHFFFAOYSA-N 487.375 4.410 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)cc1 224667424 WPGGDMUTKZUCKY-UHFFFAOYSA-N 471.667 4.052 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 225038360 VENAKIINQVKMRZ-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1Cl 225238291 RSLYKRRPLNRGAI-YADHBBJMSA-N 469.998 4.144 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225404757 ZRNCKKFWHLXRRG-DLBZAZTESA-N 477.399 4.169 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 225444837 VSYALGVUQDTKPT-ROUUACIJSA-N 461.400 4.202 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1OCC 225801781 VMYGLSXFYUXDLS-QGZVFWFLSA-N 466.575 4.047 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CCc1nc(-c2ccc(I)cc2)no1 225840699 HONYSSJZMBPVBS-ZDUSSCGKSA-N 459.287 4.252 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242498491 HIAINZJTIBWGDO-DBXWQHBBSA-N 471.406 4.155 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@H](Cc3cccc4ncccc34)C2)c1 257200401 ADDKTJOIFSJMJF-OAQYLSRUSA-N 457.574 4.331 0 40 JIAB Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)ncc1C(=O)N(CCCc1ccccc1)CC(=O)O 257254787 KERFIAIHOREDNL-UHFFFAOYSA-N 496.608 4.059 0 40 JIAB O=C(c1ccc(Cc2ccc(F)cc2)nc1)N1CCC(Cc2cnc(-c3ncc[nH]3)cn2)CC1 257291676 QIDKNIRBVPSMBQ-UHFFFAOYSA-N 456.525 4.087 0 40 JIAB CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O 260741020 CZSCDQSXBYZFSN-FCHUYYIVSA-N 474.623 4.439 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 408575652 OSRWAQGNHYPBIF-UHFFFAOYSA-N 486.546 4.083 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)cc1 408615563 QSIBTTWWOCTRRR-NRFANRHFSA-N 471.557 4.315 0 40 JIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)O)o1 408631860 GVGIPGCDPOMUMU-PXNMLYILSA-N 462.867 4.080 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408655454 HBWQMSKRPWZIOX-WUMKDDEVSA-N 480.520 4.254 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 408674749 CBBAMKZHUMJCKP-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CC(C)c1cc(Br)ccc1NC(=O)C[C@@H]1C(=O)OCN1C(=O)OCc1ccccc1 408738804 VLJPFSPTOQPHHV-LJQANCHMSA-N 475.339 4.423 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 409053629 GOYQPQAZXMUGNP-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 409362292 USYULKGHPNFDJK-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB CC(C)CCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 409367337 SXLNUAYRSFPPQM-UHFFFAOYSA-N 487.847 4.456 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c(OC)c1 409387611 ASLFCOLDUAVLMH-UHFFFAOYSA-N 498.601 4.472 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)Cn3ccnc3)CC2)C(=O)N1 2037949731 WFGJMDQOOYKOHF-DEOSSOPVSA-N 480.653 4.218 0 40 JIAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NC3CCCCC3)c(=O)[nH]c2c1 879848 MWQBJAARCBYKOQ-UHFFFAOYSA-N 479.602 4.475 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)cc2c1 923112 QIGNYCBZHGFWIB-UHFFFAOYSA-N 462.571 4.360 0 40 JIAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1C 924019 UOHGSERCMPXUFO-FQEVSTJZSA-N 460.983 4.168 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccco2)cc1 933698 XCHADOBFVQNCDI-FQEVSTJZSA-N 488.631 4.234 0 40 JIAB Cc1cc(C)nc(SCC(=O)N(CC(=O)Nc2ccc(N(C)C)cc2)Cc2ccccc2F)n1 1407562 UQHIOLRTLZTJPH-UHFFFAOYSA-N 481.597 4.058 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 1833475 OKFPNAQQBQGNNP-SQWSFHKJSA-N 473.381 4.105 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3cc(Br)ccc3OC)N2C1=O 2257541 QCOUIMOHIQMTJC-WBVHZDCISA-N 467.385 4.448 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2Nc2ccccc2)c(=O)n(-c2ccccc2)n1C 3237570 UJFMJGAUYLVQKX-LJQANCHMSA-N 470.529 4.412 0 40 JIAB CC(=O)c1ccc(NC(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)cc1 4236207 KMZORYWEFWZNHX-AZUAARDMSA-N 491.592 4.156 0 40 JIAB biogenic,in-vitro CCCCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2cc(S(N)(=O)=O)ccc21 6133753 JDYKBDCWSMCNQN-UHFFFAOYSA-N 467.016 4.176 0 40 JIAB CCc1ccc(NC(=O)CCC(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1 6843711 UDJVTHYVTQDNRY-UHFFFAOYSA-N 465.506 4.469 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O 8400712 QOINJWJZOOGIFH-ZRRZQRFHSA-N 472.357 4.233 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccc(OC)c(OC)c4)nn32)cc1 8589959 ZFZQUINCNCEESO-XMMPIXPASA-N 498.543 4.294 0 40 JIAB COc1ccc([C@@H]2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1 8671215 MEZAVJNOAZTJPC-DEOSSOPVSA-N 468.557 4.142 0 40 JIAB O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F 8735852 SGJHMENDWJYUFP-IBGZPJMESA-N 489.881 4.373 0 40 JIAB O=C(CCc1nc(-c2ccncc2)no1)NCc1ccc(-c2ccc(Br)cc2)o1 8769248 UMJJSDWVXGYJIU-UHFFFAOYSA-N 453.296 4.403 0 40 JIAB CCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)cc1Cl 8832757 GADWGVARCFGUJN-UHFFFAOYSA-N 487.010 4.018 0 40 JIAB CC[C@@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl)c1ccccc1 8881843 AVAUDLFNTUEVSK-GOSISDBHSA-N 466.987 4.046 0 40 JIAB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(-c4ccccc4)n3)c2)CC1 9216430 WVHGYWBNQRPMBT-UHFFFAOYSA-N 456.589 4.441 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)cc1 9257613 MDTMKJZYMSNUAZ-IBGZPJMESA-N 486.421 4.205 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccccc3c2=O)c1 9315629 PGQVNAHRFMDDPK-UHFFFAOYSA-N 467.591 4.286 0 40 JIAB O=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9316215 WEHNRAMHRNDIKD-UHFFFAOYSA-N 471.604 4.290 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3nnc(SC/C=C/c4ccccc4)s3)CC2=O)cc1 9517952 NZUMWFKCKVZGQH-JZLODUJNSA-N 466.588 4.344 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)Nc2ccccc2-c2ccccc2)c1 9544682 JCCBYRMERWEHII-UHFFFAOYSA-N 473.558 4.220 0 40 JIAB CC1CCN(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)CC1 9612951 IHJKAEBAXJOXPT-UHFFFAOYSA-N 499.416 4.234 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)s1 9711840 OXKMWWXJGJDCHF-UHFFFAOYSA-N 455.609 4.374 0 40 JIAB CCOCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12 9830013 AYVSPENHJIWQEW-UHFFFAOYSA-N 473.986 4.219 0 40 JIAB CCc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(OC)c(OC)c2)s1 9877013 LWUOPBRUPIZYND-JPYJTQIMSA-N 496.589 4.249 0 40 JIAB COc1cc(/C=c2/sc3nnc(-c4ccccc4C)n3c2=O)ccc1OCc1ccccc1 10060227 SFEGMHJPCBDCTO-HZHRSRAPSA-N 455.539 4.262 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 10449494 ISCQOHNUEAMYBH-UHFFFAOYSA-N 450.560 4.260 0 40 JIAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)Nc1cccc2ccccc12 11469739 AXDBTVMENFNTHC-INIZCTEOSA-N 486.977 4.462 0 40 JIAB O=C(CN(Cc1cccs1)C[C@H]1CCCO1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 12527717 HCLHANGAFJAVAA-GOSISDBHSA-N 483.556 4.223 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3nn(-c4ccc(F)cc4)c4c3CCCCC4)CC2)cc1 12557701 SEOCXHWFAMENPK-UHFFFAOYSA-N 460.553 4.445 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)N(C)C 12778951 JVVCSDLNSPVHOY-CTNGQTDRSA-N 466.409 4.176 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc2c(c1)OCCO2 12802826 ROZFVDMRENNVAT-AWEZNQCLSA-N 499.416 4.043 0 40 JIAB CCN(CC)CCCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 12861326 DHIAVMXDYYOBNX-QFIPXVFZSA-N 497.636 4.007 0 40 JIAB biogenic O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(NC(=O)c2cccs2)cc1 12932966 KKRWTXQFBOIMPE-UHFFFAOYSA-N 481.555 4.324 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1cccc(Cl)c1Cl 13072230 KZCGHCGVJBTMJY-LJQANCHMSA-N 479.316 4.426 0 40 JIAB CCOC(=O)C1=C(C)Nc2nc(C)nn2[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1 13097497 YAFIJPLXASUNMS-QFIPXVFZSA-N 452.486 4.165 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1Cc1ccccc1)NC[C@@H]1COc2ccccc2O1 13117051 CVSHMAPIOCLAML-LJQANCHMSA-N 490.560 4.181 0 40 JIAB COc1ccc(OCCOC(=O)c2cc(OC)c(OC)cc2NC(=O)Cc2cccs2)cc1 13139542 GQIMYHXGUKIVIJ-UHFFFAOYSA-N 471.531 4.191 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507424 OQXJGWJTAVJNLT-XMMPIXPASA-N 479.964 4.496 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)C1 13580785 GKTYWBIGEMLYRV-QHCPKHFHSA-N 496.604 4.464 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccccc2)cc1 13674022 NHJFWYCOHXHEFA-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2cc(C)ccc2C)cc1OC 13684405 WICCIGYATALVPX-UHFFFAOYSA-N 462.546 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)COC(=O)Cc3ccc(Cl)cc3)cc2)cc1 13857189 VZYJELXYKYKQOP-UHFFFAOYSA-N 458.919 4.385 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NCC(=O)Nc2ccc(Br)cc2C)cc1 14254291 HDMZOHWFCSCNNQ-INIZCTEOSA-N 482.444 4.077 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(F)cc1 14406729 NVVIFQHIHLPXRX-QFIPXVFZSA-N 482.512 4.019 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)Nc1ccc2c(c1)OCO2 15390654 ZQGRBNXJBZRKDA-UHFFFAOYSA-N 482.540 4.308 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 15989647 BWDULSKNBNEGLX-QUMGSSFMSA-N 486.568 4.230 0 40 JIAB CCOC(=O)c1sc(N[C@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(C(=O)OCC)c1C 16790804 DISWOFWQAZHMGU-QFIPXVFZSA-N 494.569 4.461 0 40 JIAB O=C(C[C@@H]1SC(c2cc3ccccc3oc2=O)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 16937961 ZPGRZOGPDIMIMB-INIZCTEOSA-N 462.405 4.109 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 16954396 KAZJRCLGTFKHFY-UHFFFAOYSA-N 467.469 4.332 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)c1ccccc1Cl 17177991 CTEYFSAFMTZXAP-UHFFFAOYSA-N 469.009 4.344 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)C(C)(C)C 17749866 MUCKZIZNUJMHAC-NEWJYFPISA-N 486.568 4.177 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl 19818578 BJZINIKLRGCKGG-UXHICEINSA-N 476.360 4.495 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 19856725 WLSGTTYXDUZGAZ-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(F)c(C(F)(F)F)c1 19935567 PJRCMXFEMHGYSI-UHFFFAOYSA-N 480.867 4.300 0 40 JIAB CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC 20024924 NSXGOSCEGSLPDS-UHFFFAOYSA-N 470.391 4.283 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccccc2)c1 20492814 ZCCPMHMOUZPBIS-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccccc3F)S(=O)(=O)N(C)C)ccc21 20494809 RSZCLVUZBXIKNC-UHFFFAOYSA-N 468.554 4.205 0 40 JIAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(C)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786388 VAIDLJJILBVUBG-QFIPXVFZSA-N 452.576 4.350 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 21996959 UBKYQBSYLMFEPR-UHFFFAOYSA-N 480.517 4.385 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ncccc3O)c2)cc1Br 22264609 BTYYNJMHUQSLCZ-UHFFFAOYSA-N 492.351 4.002 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2OC)cc1 22271614 OJTKSQGGOMUYAL-QFIPXVFZSA-N 488.993 4.276 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 22530093 OEOVORHPPRFRND-UHFFFAOYSA-N 481.412 4.028 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(F)cc1)Cc1ccccc1 22536124 RENWECGRZHAWCG-IBGZPJMESA-N 470.566 4.211 0 40 JIAB CCOC(=O)C1CCN([C@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851757 GSHADIRIODMMQD-GOSISDBHSA-N 452.536 4.121 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 24190893 RYVVOFQCEKJFBV-UHFFFAOYSA-N 475.614 4.310 0 40 JIAB O=C(Nc1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CC1 30480563 XAPLWFUKEXQMII-UHFFFAOYSA-N 490.526 4.174 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 30751143 OETBUIWUNKOOJL-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCCC3)sc21 32615266 FATDCTFTRKESPE-UHFFFAOYSA-N 463.563 4.304 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccccc3F)N(c3ccc(Br)cc3F)[C@@H]2C1 32641127 NXJZPKABVWILJH-NVXWUHKLSA-N 473.364 4.002 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(CCO)Cc2ccccc2)cc1OC 32721887 WVCLCKURYHWVFH-UHFFFAOYSA-N 457.530 4.191 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)c2ncnc3c2cnn3-c2ccccc2C)cc(OC)c1OC 35681888 VJBNSNHQGAYNOX-FQEVSTJZSA-N 489.576 4.335 0 40 JIAB C[C@@H](Sc1ncnc2c1cnn2C)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 36397068 KAWBZFXRAFTDFI-ACJLOTCBSA-N 466.954 4.468 0 40 JIAB COc1ccc(Br)cc1C(=O)CCC(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccccc1 36805787 XUYYJPMECDIDLS-LSDHHAIUSA-N 462.340 4.230 0 40 JIAB COc1ccc(OC)c(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)c1 41086119 UGCMOOZGMVPFNO-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1 41156820 YDVDDHRPQWEMBO-LJQANCHMSA-N 470.982 4.230 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c2ccccc2)cc1 44883828 SGGIQROVNBKODO-HSZRJFAPSA-N 487.419 4.429 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)cc1 45970087 LGZJHTUOYVMXEA-UHFFFAOYSA-N 469.592 4.085 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCCc3ccc(Cl)cc3)n2)cc1OC 57487221 YWWCBIQXROGKLG-UHFFFAOYSA-N 466.925 4.235 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2c(oc3ccccc32)c1=O 57523155 MPWTWYIIMBJDBE-UHFFFAOYSA-N 465.531 4.460 0 40 JIAB C[C@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)C1 59286646 TZIUZRRCNXPMRL-ZRZAMGCNSA-N 477.649 4.098 0 40 JIAB O=C(Nc1ccccc1N1CCN(CCc2ccncc2)CC1)c1ccc(OC[C@@H]2CCCO2)cc1 62630748 PNMZGDWUAZPVQN-SANMLTNESA-N 486.616 4.256 0 40 JIAB CCOc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(Br)c1OCC 62715255 VXKZHHYHOVENCO-DOJUMQAQSA-N 462.340 4.072 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c(C)c1 67219390 HNUDYLHJSUDNBG-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB O=C(NC1CCCCC1)[C@H]1CCCN(Cc2nc(-c3cc(Br)cs3)no2)C1 69948268 PSUFDPBLNQYAOH-ZDUSSCGKSA-N 453.406 4.222 0 40 JIAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(O)c2)C(=O)N1c1ccc(Br)cc1 102733969 QITWALHMIOPLRD-PCCBWWKXSA-N 465.303 4.206 0 40 JIAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cc1 108230047 UGMQWWPMSNKHGW-QGZVFWFLSA-N 481.622 4.098 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 138865063 FRCJMRNVGAZELS-UHFFFAOYSA-N 490.940 4.062 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3cn(C)c4ccccc34)c2=O)=N1 208409227 TUURCMKXAWBXFM-CVGPFBNFSA-N 491.638 4.132 0 40 JIAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223457272 ASZWDSNRCBVXPW-VWLOTQADSA-N 484.955 4.127 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224203147 VLIKVZHZKCTISS-KRWDZBQOSA-N 485.433 4.039 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCCc2ccc(OC(C)C)cc2)S(C)(=O)=O)c1 224652716 TXEZNGBKMILLOU-UHFFFAOYSA-N 460.640 4.386 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 224654703 HWWKKNDMYJNMRT-FQEVSTJZSA-N 493.629 4.072 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccccc2C)cc1 224762077 OZILPLMBWNEMMI-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CSc1nnc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(=O)(=O)c2ccccc2)s1 224964191 URUKPSUBTBGYTH-UHFFFAOYSA-N 489.431 4.401 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)cc1NC(C)=O 225636246 FUQUJEJCLHVURH-UHFFFAOYSA-N 463.021 4.371 0 40 JIAB COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 225801752 WZRXHAFKPJEAGK-UHFFFAOYSA-N 456.973 4.244 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 225809500 FXSZZAQHOMHGPK-BWAHOGKJSA-N 475.545 4.171 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226002274 OSIQTPNAQKXMKE-UHFFFAOYSA-N 472.994 4.198 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3ccc4ccoc4c3)C2)CCN(C(=O)c2ccccc2)CC1 257299828 RRSXMQOAULYTEG-QFIPXVFZSA-N 460.574 4.393 0 40 JIAB COC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408583265 GSALDMVSYOJVQL-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1ccccc1F 408585741 IXKPKLJAFRUXAC-UHFFFAOYSA-N 471.510 4.236 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1)C(=O)NC1CCCCC1 408597648 ZVNALAKOIFPXHG-HNNXBMFYSA-N 481.412 4.466 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408611826 RTGGVOCJSHRMPM-UHFFFAOYSA-N 465.575 4.091 0 40 JIAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 408665107 UFRDKLASWINUIF-UHFFFAOYSA-N 484.144 4.112 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)OC 408931872 RKDINNPPVLQENF-MFOYZWKCSA-N 479.316 4.037 0 40 JIAB NC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccccc1 409024009 GVUOWBCMZPJLDP-UHFFFAOYSA-N 485.565 4.433 0 40 JIAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)NC[C@@H]4CCCO4)c4ccccc34)C2=O)cc1 409125807 FIEFWIKJMBGDBS-YTLMXASBSA-N 475.570 4.486 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1C 409144154 DQKLCAGWJLPCIR-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409358269 LBFUTEUQUNZGOM-GFCCVEGCSA-N 487.010 4.300 0 40 JIAB Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)[C@@H]4CC[C@@H](C(F)(F)F)NC4=O)cc3s2)s1 588111629 UGIXMGLXOCJCNU-NHYWBVRUSA-N 482.509 4.314 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)S(=O)(=O)c3ccc(F)cc3)cc2c1 914035 OBEQPNNLPFKKIQ-UHFFFAOYSA-N 450.535 4.409 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1 922711 NKJDSDHWYGFIPC-HHHXNRCGSA-N 499.619 4.005 0 40 JIAB COc1ccc2nc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)sc2c1 951195 KLTIDVNQAUGWLT-HXUWFJFHSA-N 457.511 4.151 0 40 JIAB CCOc1ccccc1NC1=C(Sc2nc(C)cc(C)n2)C(=O)N(Cc2ccccc2)C1=O 959904 AFQUKQAUDDDODM-UHFFFAOYSA-N 460.559 4.477 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 1465504 NSMQNNAMIHLHET-UHFFFAOYSA-N 450.589 4.178 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2271670 JSGNPZPFVJIWGI-UHFFFAOYSA-N 472.526 4.085 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1cccs1 2278091 JSYZSPZIUCQMLB-PHJXOXRPSA-N 466.628 4.157 0 40 JIAB Cc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 2619360 ICPRREHUACZTNV-UHFFFAOYSA-N 458.543 4.380 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1 2691696 AOUHGVJKPJITOO-UHFFFAOYSA-N 482.508 4.314 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3ccc(F)cc3)c3cc4c(cc3c2=O)OCCO4)cc1OC 2691861 PSVBKGAQBZPLPS-UHFFFAOYSA-N 475.472 4.208 0 40 JIAB CC(=O)c1ccccc1NC(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12 3359861 IQEZQTOKCQEDNM-UHFFFAOYSA-N 497.580 4.334 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nnc12 3524428 YXTAGXDWDKOXEE-IAGOWNOFSA-N 475.618 4.247 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)nc1C 3643420 AEFZVKXDLONXPW-LJQANCHMSA-N 492.509 4.199 0 40 JIAB Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)n[nH]2)c1 8556885 MJMSXYIYBIYDSX-UHFFFAOYSA-N 476.558 4.164 0 40 JIAB O=C(CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1 8684613 HNIRLBMQLSLDBV-UHFFFAOYSA-N 492.501 4.228 0 40 JIAB Cc1ccc(C)c(-n2cc(-c3ccc(Cl)cc3)nc2SCC(=O)N[C@H]2CCS(=O)(=O)C2)c1 8686421 NWFXJIFBLUWQCS-IBGZPJMESA-N 490.050 4.205 0 40 JIAB C[C@H](Sc1ccc(S(=O)(=O)N2CCCCC2)cn1)C(=O)Nc1ccc(F)cc1Cl 8720525 CHOOFRYDTHQTLM-ZDUSSCGKSA-N 457.980 4.168 0 40 JIAB O=C(O)[C@@H](Cc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 8768232 RMPCFOVOKDOEQS-JKSUJKDBSA-N 468.756 4.164 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc(-n2ccnc2)cc1 8778811 NDIBVHPMSQVEJF-FQEVSTJZSA-N 492.645 4.029 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccccc1F)S2 9295051 FOYUCMLCUMCSAB-OALUTQOASA-N 461.950 4.430 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCN(c2ccc(F)cc2)CC1 9355976 UMPFPBDBVYXHEP-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB Cc1c(NS(=O)(=O)c2cccc(NC(=O)Nc3ccccc3F)c2)c(=O)n(-c2ccccc2)n1C 9467529 UYGQSADYQBXZQI-UHFFFAOYSA-N 495.536 4.068 0 40 JIAB O=C(Nc1ccc(-c2nccs2)cc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9467590 GBYVRBBFHBLVBX-UHFFFAOYSA-N 499.614 4.011 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc([C@@H](C)N(C)C)n3-c3ccc(Cl)cc3)nc12 9469380 NNYDVFXUNAXVPZ-OAHLLOKOSA-N 454.987 4.152 0 40 JIAB CC[C@@H](C)N(C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12)[C@@H]1CCS(=O)(=O)C1 9497817 MNVZPIRIXRWMBJ-ZIAGYGMSSA-N 459.395 4.043 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C)cc(C)cc3Cl)nnc12 9635599 WAYUKKZVNUTWOY-UHFFFAOYSA-N 455.971 4.455 0 40 JIAB Cn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(N2CCCC2)cc1 9727939 PKVYEMHOMMKSAA-UHFFFAOYSA-N 457.987 4.379 0 40 JIAB CCCCCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccccc2)cc1 9805370 MLUBTYDXYORIOM-JOCHJYFZSA-N 496.633 4.137 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc4ccccc4c3)cc2)cn1 9982978 STVCEBVMZWZGIX-UHFFFAOYSA-N 477.542 4.086 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)c1 10155666 ZITRZDKSNKWXJO-SFHVURJKSA-N 452.532 4.086 0 40 JIAB C[C@H](OC(=O)CCC(=O)c1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(C(F)(F)F)cc1 10470354 CSYMPDIRHDQLGP-AWEZNQCLSA-N 465.424 4.400 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1cccc(C(=O)NC2CC2)c1 11229834 DHMAMFVALDZEMQ-UHFFFAOYSA-N 468.145 4.121 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2ccncc2)S(=O)(=O)c2ccccc2)sc(C)c1CC 11887232 YHFVBECYYKHWSR-UHFFFAOYSA-N 487.603 4.025 0 40 JIAB CCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2 11916065 VUVWOBLJFGSDTI-UHFFFAOYSA-N 453.520 4.055 0 40 JIAB O=C(CSc1nc2c(c(=O)n1CCc1ccccc1)SCC2)Nc1nc2ccccc2s1 12140520 JQWHDIVAPNBCNH-UHFFFAOYSA-N 480.640 4.475 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(F)cc4)c3C)c(C)o2)cc1OC 12415818 RYYZITJOTCYBAH-UHFFFAOYSA-N 466.469 4.443 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@@H](CC(C)C)C(=O)NC(C)(C)C)cc1 12476695 IPSMCIWINSBWOB-QFIPXVFZSA-N 480.588 4.150 0 40 JIAB COCCN(Cc1ccccc1)C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 12536927 QCSFRUVVXMVFPV-UHFFFAOYSA-N 486.041 4.288 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(C)sc2C)c1 12605358 QGHGAZIAKMTXJT-UHFFFAOYSA-N 480.633 4.390 0 40 JIAB O=C(CSc1nnc(Nc2cccc(Br)c2)s1)NC[C@@H]1COc2ccccc2O1 12634790 VYFDZTKCMSVXSO-CQSZACIVSA-N 493.408 4.093 0 40 JIAB O=C1[C@@H]2CCCC[C@H]2C(=O)N1CCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 12644152 DVYZLDXKPREVAD-WOJBJXKFSA-N 484.984 4.227 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=O)CSc3ccccc32)cc1I 12866679 LPNTYKROYBHIRX-UHFFFAOYSA-N 452.317 4.067 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(NC(C)=O)cc1)CC2 12976141 KKEXIDZUZWWVHN-HHHXNRCGSA-N 459.546 4.248 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 13499359 DHYPOZIMRWJHEH-XMMPIXPASA-N 488.548 4.301 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13680021 SRARTJSIZMTHFI-LJQANCHMSA-N 464.877 4.213 0 40 JIAB CCC(=O)Nc1cccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)c1 13944618 FIECSNVPVWXGER-KRWDZBQOSA-N 463.563 4.276 0 40 JIAB CCn1c(SCc2cc(-c3ccco3)on2)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1 14168734 LRTXCCNFVZGGSW-UHFFFAOYSA-N 485.591 4.290 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@H]2[C@@H]2CCCN21 16009983 PDLCOTZAEQZHFB-ZEMPLXOASA-N 470.356 4.041 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)c1 16227979 BGRNXBURNKXMMW-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB COc1ccc(NC(=O)N(Cc2ccc(OC)c(OC)c2)c2nnc3n2CCCCC3)cc1 16769874 LQXCPCNQERSJES-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)cc1 16840461 KDIABOUADQWMGR-UHFFFAOYSA-N 484.584 4.022 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19499576 HYBVWWAINXBCOO-DEOSSOPVSA-N 489.599 4.019 0 40 JIAB Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1ccc2noc(-c3ccc(Br)cc3)c2c1 19810056 LRQWBBVSBGCSAN-KRWDZBQOSA-N 482.338 4.055 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 20019782 FSALLZJCWGANRJ-VWLOTQADSA-N 464.587 4.080 0 40 JIAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 20234216 PSTYZFNSADWFTB-UHFFFAOYSA-N 496.441 4.492 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1OC 20241885 RWJSUWWGUDLLBZ-UHFFFAOYSA-N 461.562 4.287 0 40 JIAB COc1cc(CCC(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)cc(=O)c3c2)on1 20745585 FZQUURFEMQALEF-UHFFFAOYSA-N 450.447 4.045 0 40 JIAB biogenic Cc1onc(-c2ccccc2)c1-c1nnc(COC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)o1 21333299 VFMFNCMHZKWLPU-UHFFFAOYSA-N 489.513 4.083 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 22753550 YYSFNRIKXFMSCW-FDFHNCONSA-N 494.569 4.115 0 40 JIAB Cc1cc(CN2CCN([C@@H](C)C(=O)N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccco3)CC2)no1 22785192 COLQTOWMFUPGSB-FDDCHVKYSA-N 481.984 4.113 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(F)cc3)c12 23128234 BPUKGNBZMSDPEH-IBGZPJMESA-N 464.522 4.158 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 24927316 JQLRZQOXAYQLGG-UHFFFAOYSA-N 486.597 4.252 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCCCN1CCOCC1 25463359 PYMGFFBWUQNXJV-FMIVXFBMSA-N 450.970 4.044 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Oc1ccccc1 28208622 HDVGMTFDIWJBCA-UHFFFAOYSA-N 466.559 4.071 0 40 JIAB O=C(c1cc(Br)c(Br)s1)N1CCC[C@@H]1c1nnc2ccccn12 29072420 DENSWAJPLWDPCL-SNVBAGLBSA-N 456.163 4.293 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccco2)c1)Nc1cc(F)ccc1F 33265055 WYRCXEUXVYDSOF-UHFFFAOYSA-N 468.485 4.404 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCc2nnc3ccc(-c4ccc(C)c(C)c4)nn23)cc1OC 33309590 IOUBTRHWRYFNOH-GOSISDBHSA-N 459.550 4.235 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 33937333 AQRMBCAUPHRQDL-LADGPHEKSA-N 496.656 4.437 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2)cc1Cl 35124453 OKWSLRNZWMAHOO-UHFFFAOYSA-N 458.967 4.221 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 36398084 KCZZEAVQYLZSGY-QHCPKHFHSA-N 479.577 4.346 0 40 JIAB COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1OC 38752863 MIFVURRVIOCETP-UHFFFAOYSA-N 486.615 4.181 0 40 JIAB O=C(CN1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1)Nc1ccc(Cl)cc1 40156933 OSOLBWWMGNIINL-UHFFFAOYSA-N 470.961 4.011 0 40 JIAB COc1cc(OC)c([C@@H]2C(C(=O)Nc3cccc(C(F)(F)F)c3)=C(C)Nc3ncnn32)cc1OC 40485021 MJJISHNNPHKMFU-HXUWFJFHSA-N 489.454 4.250 0 40 JIAB O=C(N[C@H](N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 43740535 KVMJSDSCLAGSAK-SPKLELGKSA-N 475.203 4.047 0 40 JIAB biogenic CSc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)cc1 44166689 FHIRKIGIGTWGGB-UHFFFAOYSA-N 470.554 4.340 0 40 JIAB Cc1nc(C2(NCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)CCCCCC2)no1 57993913 OEIIYFWTKHXPDI-UHFFFAOYSA-N 461.566 4.086 0 40 JIAB Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)N[C@H](CC(C)C)c1cccc(C(F)(F)F)c1 58217627 ASFSQRIRBHHDBV-HXUWFJFHSA-N 475.515 4.300 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccccc1Cl 67218912 KMKCWDDIXBFOSR-UHFFFAOYSA-N 481.299 4.159 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3cccc(Br)c3)n(Cc3ccco3)c(=O)c2[nH]1 67236422 BXXPNNXKTKZQEI-UHFFFAOYSA-N 473.352 4.168 0 40 JIAB COc1cc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc(OC)c1 67292294 LXDFWCWBDBQSQM-LTHSRMNQSA-N 487.350 4.354 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N=C1Nc1cccc(Cl)c1 72401994 YEMSQKYSXURKNM-GESOSKEOSA-N 450.973 4.231 0 40 JIAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2cccnc2)Oc2ccccc2N1Cc1ccc(OC(F)(F)F)cc1 96111757 AMOZJUIILWBPRK-FPOVZHCZSA-N 483.446 4.189 0 40 JIAB biogenic,in-vitro CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12 100029680 SMIDTWIYGHBMEP-UWVAXJGDSA-N 465.344 4.312 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Cl)ccc3n2C)cc1 100861033 UONRNTJXLWSSRY-OESDUMLDSA-N 464.012 4.197 0 40 JIAB CCOc1cc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 103158090 GVSIFKKHTIDISQ-LJGDZFJRSA-N 452.551 4.258 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222828283 GSXYCJBWCBKEBW-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 222830560 GNYYUVBMUXNODS-UHFFFAOYSA-N 454.643 4.103 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCCc1ccc(OC)cc1 223263975 VXVUSSSOIKSHRS-MHZLTWQESA-N 474.601 4.413 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1)S(C)(=O)=O 223463156 ULJZVKSVETVEID-UHFFFAOYSA-N 493.629 4.152 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223472378 RONWBTNHRZRTOV-GOTSBHOMSA-N 455.543 4.138 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 223760525 MVORQRFCDHLQIB-UHFFFAOYSA-N 452.576 4.444 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(Cl)c1)S(C)(=O)=O 224832604 NSKFYCJRAJKTTL-HSZRJFAPSA-N 478.058 4.187 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225739026 XEKDZGQIVJUKOI-UHFFFAOYSA-N 468.556 4.089 0 40 JIAB CCOC(=O)[C@@H]1N[C@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@]2(c2ccc(Cl)cc2)[C@@H]1O 229940855 JHVVVRIMGLOIJA-WMMXXEOUSA-N 484.383 4.125 0 40 JIAB CCOC(=O)[C@@]12C[C@@H]3[C@@H](O[C@@H]1CCN(Cc1cccc(C(=O)O)c1)C2)c1ccccc1OC3(C)C 257276893 NVNZZMJCPVSKDO-FFMLRLECSA-N 479.573 4.457 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1 260810711 JMOXSVOFCDIZMS-YWZLYKJASA-N 466.550 4.318 0 40 JIAB CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(C)c2)cc1 408527570 DZCYDEDOWSRGGC-UHFFFAOYSA-N 466.603 4.438 0 40 JIAB O=C1CN(C(=O)CN(c2cc(Cl)ccc2Cl)S(=O)(=O)c2ccccc2)c2ccccc2N1 408574982 NOPSNDROVBIARK-UHFFFAOYSA-N 490.368 4.174 0 40 JIAB CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 408595734 MTZJKBQEYDFHDF-UHFFFAOYSA-N 487.629 4.471 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)C(=O)NC1CCCCC1 408595901 VXVUTYOBBLFNKA-OAHLLOKOSA-N 481.412 4.466 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1 408651916 BRAYBXGJODTJBA-KDURUIRLSA-N 497.345 4.009 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC1CCCCC1 408657856 NQNHGJPPMMKBPN-FPMFRTRJSA-N 483.395 4.029 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1cccc(C(F)(F)F)c1 408658560 LFVIKIOQZAHYDA-FJAKRLOMSA-N 486.446 4.036 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408672501 VEPSSRADIWMRBS-AHRSYUTCSA-N 478.932 4.063 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)c(Cl)c1)c1ccc(F)cc1 408705679 LGGLFZCOJRZRSZ-UHFFFAOYSA-N 463.756 4.427 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1 408919821 CWIQKQRYDQOGED-LWUPDDLQSA-N 485.609 4.334 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 409114964 FVSCGEHQVNDQQY-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)ccc1OCC(=O)O 409174566 NQCJJOIGFHIXNN-RQZCQDPDSA-N 478.320 4.158 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)c(Cl)c2)n1C 409350220 RHTVRUMTGGGDAS-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O 409382440 MWBLWIXEBKSZNA-LSCVHKIXSA-N 454.891 4.430 0 40 JIAB O=C(NC1CCCCC1)NC1CCN(C(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)CC1 512618891 KIOPMUOTDMLOJR-JOCHJYFZSA-N 490.648 4.315 0 40 JIAB CCOCCOc1ccc(CN(CCCO)C[C@H](O)Cn2c3ccccc3c3ccccc32)cc1 585269804 KJXLIDSCLFHKHF-DEOSSOPVSA-N 476.617 4.455 0 40 JIAB O=C(NCc1ccncc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 641919070 UKVNREHOTONQHZ-UHFFFAOYSA-N 457.555 4.407 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cnc4ccccc4c3)CCO2)C1=O 643557333 RXFAHRJITXFGIF-LJAQVGFWSA-N 487.600 4.100 0 40 JIAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCCn1ccnc1)CC2 643563736 QGCLWNGEQWDPFY-UHFFFAOYSA-N 480.653 4.316 0 40 JIAB CCOc1cccc2c1OCCCCCNC(=O)CN(C(=O)Cc1c(F)cccc1Cl)C2 643575253 AMORIHSVBRLCAY-UHFFFAOYSA-N 462.949 4.128 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)NCCN3CCCC3)cc2Cc2cccc(c2)C1 643580063 JWYJWGKNSSUPTI-UHFFFAOYSA-N 493.692 4.360 0 40 JIAB COC(=O)CSc1nc2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2s1 680531 FUGPMEWKUPVJNN-UHFFFAOYSA-N 499.666 4.471 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 884874 MTYHUGKRRQPPKH-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c12 909546 WYELVQOXMZAHRD-RUZDIDTESA-N 466.520 4.163 0 40 JIAB COc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1OC 912532 WEWMWBKLAAAMSI-VWLOTQADSA-N 486.576 4.189 0 40 JIAB Cc1c(Cl)ccc(OCC(=O)N2CCN(C(=O)COc3ccc(Cl)c(C)c3C)CC2)c1C 1926726 QIDVUUARHFKVAT-UHFFFAOYSA-N 479.404 4.356 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(Cc3cccc(OC)c3)c3ccc(OC)cc3c2=O)cc1 2687982 OBPVMDSWYBDJRU-UHFFFAOYSA-N 479.554 4.299 0 40 JIAB CC(C)c1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3229687 FTVYDVPSCBIZEW-UHFFFAOYSA-N 466.559 4.431 0 40 JIAB Cc1cccc(OCC(=O)Oc2ccc(Cl)cc2NC2=NS(=O)(=O)c3ccccc32)c1 3583332 RVRKLYWSOYINCN-UHFFFAOYSA-N 456.907 4.194 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 4388625 NGOBIBFCYPXGEK-AREMUKBSSA-N 486.620 4.153 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=S)N2Cc2ccccn2)cc1 4762319 KYTPLXIVUZGRQO-QHCPKHFHSA-N 474.586 4.320 0 40 JIAB CCCOc1c(I)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OC 8437767 ACXFKEGGMAEHHG-BOPFTXTBSA-N 493.297 4.442 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1ccccc1 8684577 ZHZHQLPRDGYEOI-UHFFFAOYSA-N 471.541 4.317 0 40 JIAB aggregator Cc1c(NC(=O)c2cccc(NC(=O)CCC(=O)c3cccs3)c2)c(=O)n(-c2ccccc2)n1C 8704880 YPSQPOVKVNZLDL-UHFFFAOYSA-N 488.569 4.400 0 40 JIAB CSCC[C@H](NC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C)c1nc2ccccc2[nH]1 8724717 PKSBKBHIWGGQLW-KRWDZBQOSA-N 491.543 4.179 0 40 JIAB Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2 8831547 NEYVAVIZXPNKPA-UHFFFAOYSA-N 455.653 4.430 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1C 8862267 WBOIREINJWUMBX-SFHVURJKSA-N 456.543 4.386 0 40 JIAB O=S(=O)(NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 8968229 DZTOKNVGBZNRPA-OAQYLSRUSA-N 479.620 4.260 0 40 JIAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2sc3cc(F)ccc3c2Cl)c(=O)[nH]c1=O 9126305 WCWVDORWEZKBCJ-UHFFFAOYSA-N 490.944 4.366 0 40 JIAB O=C(CC12CC3CC(CC(C3)C1)C2)c1c(O)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O 9350630 OXEBFJNCJGQJPB-UHFFFAOYSA-N 456.542 4.483 0 40 JIAB CCOc1cc(C(=O)Nc2c3c(nn2-c2ccc(OC)cc2)C[S@@](=O)C3)cc(OCC)c1OCC 9414026 HPUYVHCEZSSWNY-PGUFJCEWSA-N 499.589 4.092 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1cc(C(C)(C)C)ccc1C 9438816 HZXKPIMFJVMQPJ-UHFFFAOYSA-N 450.626 4.282 0 40 JIAB CCOC(=O)CCSCC(=O)N1N=C(c2ccc(OC)cc2)C[C@H]1c1cccc(OC)c1OC 9443988 MCXQTHSSSCOSGE-NRFANRHFSA-N 486.590 4.077 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)CS[C@H](C)C(=O)Nc3cc(C)on3)cs2)cc1OC 9492982 IIDXNVYOQZSDLT-CQSZACIVSA-N 491.591 4.317 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cs1 9580045 VIVJVELIZXAGHE-UHFFFAOYSA-N 455.605 4.474 0 40 JIAB CN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@]1(c2ccccc2Cl)CCCCC1=O 9672397 KUMSYIFVEIGPPO-QFIPXVFZSA-N 480.055 4.258 0 40 JIAB COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 9724456 OBSRLBUWXFSITG-NRFANRHFSA-N 481.932 4.124 0 40 JIAB biogenic C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCC1)c1ccccc1 9730516 DYJGAHNTCUXMKE-MRXNPFEDSA-N 450.568 4.010 0 40 JIAB CCOc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(C)cc1)CCC2 9739342 XLKRFJRETSVYOC-UHFFFAOYSA-N 493.585 4.112 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2 9805468 AFHTZALMMQUULM-MKWGYRPRSA-N 494.572 4.026 0 40 JIAB O=C(CCCS(=O)(=O)c1ccccc1)N(Cc1ccccn1)c1nc2ccccc2s1 10218431 IUICYCUMQTTWDO-UHFFFAOYSA-N 451.573 4.479 0 40 JIAB O=C1CCc2cc(-c3csc(NC(=O)C4CCN(C(=O)c5ccc(F)cc5)CC4)n3)ccc2N1 11450807 BHICKPYJBJQCNX-UHFFFAOYSA-N 478.549 4.325 0 40 JIAB Cc1ccc(-n2nc(C)cc2NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)cc1 12767485 QJBBKGURVBAOBC-UHFFFAOYSA-N 460.365 4.305 0 40 JIAB C[C@@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(Br)cc1 12979752 BPGOXCGHJIEWKM-GFCCVEGCSA-N 470.352 4.403 0 40 JIAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(SCc4cc(=O)n5ccsc5n4)c23)C1 13017079 FVALNJLOAHXNHG-AWEZNQCLSA-N 499.687 4.010 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc2ncccc2c1)N(C(=O)Cn1nnc2ccccc21)C1CC1 13032689 YGTWQLHCSHVOGR-VWLOTQADSA-N 470.577 4.017 0 40 JIAB COc1ccc(/C=C2\N=C(c3ccc(C4=N/C(=C\c5ccc(OC)cc5)C(=O)O4)cc3)OC2=O)cc1 13306877 XZRFHDOOIZDXFC-MPKYGIEOSA-N 480.476 4.393 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1ccc(F)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 13499534 UIJJMEJTFBEKAK-VWLOTQADSA-N 492.599 4.461 0 40 JIAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 13506412 BPMPVGLUQBOMKM-JOCHJYFZSA-N 459.612 4.136 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 13880170 SIXKRCGMCACWEK-SFHVURJKSA-N 472.640 4.229 0 40 JIAB Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)c2)cs1 14066027 YLCBINJUKSEZRL-UHFFFAOYSA-N 459.568 4.297 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCCc3ccccc32)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 14236430 YNXVXXTYSPZLPB-OZXSUGGESA-N 477.561 4.267 0 40 JIAB Cn1nnnc1SCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1 16363658 HEJSJAJMORBQNZ-UHFFFAOYSA-N 468.808 4.087 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(-c2ccccc2)cc1 16493083 URYQTOXSTHHGTM-UHFFFAOYSA-N 459.312 4.480 0 40 JIAB Cc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902833 OPCKSMXREBPHDQ-DENIHFKCSA-N 459.521 4.444 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(F)cc4)coc3c2)cc1 17369920 RNERREQOQGDLIA-UHFFFAOYSA-N 454.431 4.347 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@@H](C=C2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2[C@H]1C(=O)c1ccccc1 17821685 ABRSXJXOKZLPEM-UQBYDPJISA-N 492.531 4.193 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 17837048 TUNZUIDDKABGKM-SDHOMARFSA-N 458.514 4.372 0 40 JIAB COc1ccc(-c2nnc([C@@H](C)OC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)o2)cc1 18253647 SHSCLFGFRUMCCE-FGTMMUONSA-N 499.589 4.330 0 40 JIAB CCN(CC(=O)Nc1ccccc1Oc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929904 GYKXBXVSHCWXNX-UHFFFAOYSA-N 454.548 4.445 0 40 JIAB CC[C@@H](NC(=O)c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)c1ccc(C)cc1 19933446 HCMFJXAQXDZMHM-HHHXNRCGSA-N 491.657 4.383 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2cc(C)cc(C)c2)cc1 20061234 FDNNASFGQJXCCE-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB Cc1cc(C)c(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 20110149 HLXNAGZGNXHPNP-LJQANCHMSA-N 468.579 4.226 0 40 JIAB Cc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2I)n1 20195620 ZOWJZWAPIHVITD-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB CCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 20308601 RYDWAYGRJCOINP-RUZDIDTESA-N 476.573 4.158 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20451799 WFJFFWRIZSZKGU-LJQANCHMSA-N 498.601 4.094 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NC3CCCCC3)[C@H](O)[C@@H]12 20467163 LJNKOBFWQCMWNE-WZCVDXEVSA-N 455.643 4.088 0 40 JIAB biogenic,in-vitro O=C(NCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1Cl 21298610 GADQGDLXQQADFF-UHFFFAOYSA-N 461.993 4.394 0 40 JIAB CCOC(=O)c1cnn(-c2cc(C)nc3c(-c4ccccc4Cl)c(C(F)(F)F)nn23)c1N 21790516 GDYYKFZCTXGHJZ-UHFFFAOYSA-N 464.835 4.322 0 40 JIAB Cc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 21942608 BYKUIPMAJUBNFI-UHFFFAOYSA-N 457.914 4.183 0 40 JIAB CC1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(Cl)cc2)CC1 22537387 FGNHDLIZIJLCBI-UHFFFAOYSA-N 455.407 4.443 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)CC1 22919286 JUFSJAOTNWMPQP-HSZRJFAPSA-N 484.644 4.350 0 40 JIAB O=C(c1ccccc1SC(F)F)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 23116663 SKADQUVXQJJSSZ-UHFFFAOYSA-N 490.601 4.136 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1 24611374 NVGWTKOZFXCISP-UHFFFAOYSA-N 469.376 4.077 0 40 JIAB C[C@H](C(=O)N(C)C1CCCCC1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 24746815 GDDWIRAIZHUPED-MRXNPFEDSA-N 488.982 4.095 0 40 JIAB CSc1nnnn1-c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)c1 31464579 PXCZBPXLKCNNIH-UHFFFAOYSA-N 453.531 4.489 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)ccc1O 32623139 YEGRNOPYNITXJI-NRFANRHFSA-N 456.926 4.048 0 40 JIAB C[C@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)N1CCN(c2ccccc2)CC1 32869736 RLFZNTYHSDQGPX-FQEVSTJZSA-N 466.541 4.191 0 40 JIAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)n2C)cc1 33655424 MMKBUGWYZUTPFW-HNNXBMFYSA-N 454.552 4.035 0 40 JIAB COc1cccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1OCc1cccc(C(=O)O)c1 33663459 GYENPDHIJAHBAR-XDHOZWIPSA-N 476.441 4.068 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2)cc1 44844290 OZAGBIJDSYXXRT-UHFFFAOYSA-N 492.626 4.349 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c(Cl)c1 44847501 KAUADCUQARSWGB-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)c3c(-c4ccccc4Cl)noc3C)n2)s1 49030817 YUSLTLZRTHLGIN-UHFFFAOYSA-N 469.954 4.030 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1C 57316293 UMBRRYMPXDGEPB-UHFFFAOYSA-N 452.624 4.125 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(F)cc3)nc3ccsc3c2=O)c1 57426163 CESCXYWMDCYHBH-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB CCOc1nnc(CSc2nc3sc(-c4ccccc4)cc3c(=O)n2CCOC)s1 58166600 LXGCMZXBKTXLLW-UHFFFAOYSA-N 460.606 4.314 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)NCc2ccccc2Br)nc2cc(C)[nH]c2c1=O 67239112 AHFOQQQHUYTAGR-CYBMUJFWSA-N 463.401 4.175 0 40 JIAB COC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(-c2ccc(Cl)cc2)[nH]1 95951519 NPICLICMSAKZBG-QFIPXVFZSA-N 483.952 4.313 0 40 JIAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c1=O)CC2 100797000 KNCQWONQTIZHHT-PIKZIKFNSA-N 482.621 4.322 0 40 JIAB biogenic COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 100799429 TUNZUIDDKABGKM-DSITVLBTSA-N 458.514 4.372 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(Cl)c3n2C)cc1 100821289 JXIFXKXLLAWNBA-ZMCBVEOSSA-N 464.012 4.197 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(Br)ccc21 100873418 VDIFBPVKDWLPRD-XDOYNYLZSA-N 463.353 4.014 0 40 JIAB CCCCOc1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077303 HUMWHQLCZUNJEO-HRJAVNCJSA-N 485.580 4.435 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102084175 HLDUULFYYIYIHB-QALHXSLCSA-N 470.525 4.063 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 217533800 LMMYELWEHGMCKB-IOKPGSKQSA-N 469.541 4.154 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1C(C)C 223285652 ONHXSWPBUBGSEG-MRXNPFEDSA-N 453.004 4.424 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223509081 WSMYKXRQLUXABL-PKTZIBPZSA-N 455.543 4.138 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1 224018798 UXRLLFQEZBENNT-UHFFFAOYSA-N 480.920 4.009 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1nnc(SC)s1)S(=O)(=O)c1ccc(Cl)cc1 224363470 GPZSWXNQCNSYHX-UHFFFAOYSA-N 499.039 4.146 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(OC)cc1 224438813 SKHBXLCVOIJGFA-FQEVSTJZSA-N 453.366 4.324 0 40 JIAB O=C(NCc1cccc(CN2CCCC2)c1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224613296 OIWBXZBQUQNVBF-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 224761976 BXMQZJHSRFJZLD-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224955431 PDDWYMIHNIISJH-RUZDIDTESA-N 477.586 4.272 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 224980638 QEEGQDOCLIWBRZ-GOSISDBHSA-N 462.015 4.370 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225160910 QNZYAJBVVQBHQQ-ZWKOTPCHSA-N 483.996 4.048 0 40 JIAB CCc1ccc(OCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 225167836 OXMACCWOHJRVHS-QJOMJCCJSA-N 450.560 4.285 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)cc1NC(C)=O 225313581 SKRCEPQVUZRCQM-JWQCQUIFSA-N 484.585 4.411 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1NS(C)(=O)=O 225477256 DVNRUVWUXAUMJY-FGZHOGPDSA-N 499.662 4.195 0 40 JIAB C[C@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(F)cc2)n1 225948517 KAKWEUFPXWOFDM-HNNXBMFYSA-N 469.615 4.422 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1ccnc3[nH]ccc13)C2 257203149 AOWMMLMZPHGEPQ-VXKWHMMOSA-N 472.589 4.190 0 40 JIAB CCc1nccn1CC(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257256498 KLSSKNHGVJHZGJ-AREMUKBSSA-N 487.044 4.189 0 40 JIAB COc1cccc(-c2cc(C(=O)N3CCC[C@@]4(C[C@@H](Oc5ccccc5F)CO4)C3)[nH]n2)c1 257315625 VCEOVRWGARFBNM-KBMIEXCESA-N 451.498 4.067 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccnc(-c3cncnc3)c2)n1 257331075 XRGXTWPIGZPDCU-JOCHJYFZSA-N 455.497 4.084 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 260843297 QAOYSDICRNHBMP-AFMDSPMNSA-N 494.613 4.400 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)cc2C)CC1 408559425 XASAXJCPTBBVGB-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)c(Cl)c2)cc1 408636031 KREOWCMRLKIGHS-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408639673 GRVVGHWMPDAKLE-NMNYSWNBSA-N 492.959 4.309 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408653778 APMGFYIPNRHJCP-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1 408670043 XVCQOAUMOFJLHY-AFMUBRCDSA-N 456.336 4.476 0 40 JIAB Cc1cccc(COc2c(Br)cc(/C=C3/NC(=O)NC3=O)cc2Br)c1 409046232 JKTSMZPWXMAZKA-OVCLIPMQSA-N 466.129 4.279 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 409053608 GMGUFIYRTSNLEA-DQEYMECFSA-O 476.000 4.202 0 40 JIAB COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 409382270 QOAGKNYTLRYGBW-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCC3)c1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 510639286 VIKCAQZNYMUQQK-GOSISDBHSA-N 473.512 4.492 0 40 JIAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC2CCN(Cc3ccccc3)CC2)c2ccccc21 575443303 KFNKYHDMAQGOCD-RUZDIDTESA-N 490.648 4.395 0 40 JIAB CCc1nccn1CCCOc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OC 2037928527 KIYJJZMBODPOPA-UHFFFAOYSA-N 497.611 4.468 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cccc(NS(=O)(=O)c3cccc(Cl)c3)c1)CC2 631519 KFRNYPDHJRWWFO-UHFFFAOYSA-N 486.977 4.357 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1 633814 DMQAAGYVNBRFCY-UHFFFAOYSA-N 462.531 4.065 0 40 JIAB CC(=O)Nc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1 902504 GZFSLNJUJBAXRT-VWLOTQADSA-N 489.551 4.411 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)N32)c1 2107727 QKXPHLCBMWYFHQ-NVQXNPDNSA-N 481.508 4.431 0 40 JIAB biogenic COc1ccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2cccc(OC)c2)cc1 2642456 MMVYTMSZHKCELL-UHFFFAOYSA-N 486.553 4.340 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)sc2c1CCCC2 3187184 NWDMURDLKKOCGV-UHFFFAOYSA-N 464.609 4.086 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3256423 AXSMISIZHOXSPC-UHFFFAOYSA-N 478.570 4.110 0 40 JIAB CO[C@H]1O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O 4721324 ICWBPLBETGRFDW-BPXGVECKSA-N 490.552 4.230 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6301188 BTKJFIRKCQIIHR-SSOJOUAXSA-N 472.593 4.010 0 40 JIAB C[C@@H](Sc1nnc(C2CC2)n1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9126234 KVUCNCNUGMYVBH-QGZVFWFLSA-N 497.646 4.049 0 40 JIAB CCOc1cc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCC)cc1NC(=O)c1ccccc1 9126895 QYDMQUUYFBSLQW-UHFFFAOYSA-N 497.573 4.496 0 40 JIAB Cc1cccc(N2CCN(c3nc4c(S(=O)(=O)c5ccccc5)nnn4c4ccccc34)CC2)c1C 9152476 FBRLGUITZLCOQV-UHFFFAOYSA-N 498.612 4.054 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCc2csc(CC(=O)Nc3ccc(C)cc3)n2)c1C 9337820 ONIAHIPHNUNFBT-UHFFFAOYSA-N 455.536 4.111 0 40 JIAB CC1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc5ccccc5c4)C3=O)cc2)CC1 9339327 TVUAVVDCBWWIOX-NDEPHWFRSA-N 470.573 4.482 0 40 JIAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1Cc1nc(-c2ccc(F)cc2)no1 9691413 ZDVWYUOXYJUKNS-UHFFFAOYSA-N 456.477 4.152 0 40 JIAB O=C(Nc1ccc2c(c1)OCCCO2)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9824420 MZHOHKDOJUAANV-UHFFFAOYSA-N 466.559 4.041 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)s2)c1 9861735 BOEODIMMGHBUDQ-KRWDZBQOSA-N 476.649 4.343 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3nc4ccccc4s3)c2)cc1 9890123 GLXUKMJYLJYCHM-UHFFFAOYSA-N 467.572 4.378 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 9909468 AMYAKXADIKDGIM-LJQANCHMSA-N 497.646 4.087 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)NC2CCCCC2)cc1Cl 9926579 PHTMUVJMXARELQ-PCCBWWKXSA-N 461.006 4.131 0 40 JIAB O=C(OCc1coc(-c2cccs2)n1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9957777 NKCUVSOWZHPBNF-UHFFFAOYSA-N 457.533 4.241 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)CCc1c(C)nc2c(c(C)nn2C)c1C 11374149 OCFWRYPATOGBGC-UHFFFAOYSA-N 481.000 4.155 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)[C@@H]1CCS(=O)(=O)C1 11495497 RFAUYYMRCMOPKP-RHSMWYFYSA-N 493.651 4.404 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCc1cccs1 12390014 MIGQCDBFZJWWMF-FQEVSTJZSA-N 452.605 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NS(=O)(=O)c1ccc(F)cc1 12525990 CDOQYGGRCCLQKO-UHFFFAOYSA-N 454.932 4.389 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 12552130 GWHMZXDVSMAVRP-KRWDZBQOSA-N 482.558 4.067 0 40 JIAB O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 12624377 ZIKACGGAYOWELD-UHFFFAOYSA-N 489.915 4.395 0 40 JIAB C[C@@H](Cc1cccs1)N(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 12780708 JLDAZYYLTSADFV-FQEVSTJZSA-N 484.643 4.043 0 40 JIAB CCCN(Cc1ccc(C)cc1)C(=O)C1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1 12786436 SQAUICJIZUZDQY-UHFFFAOYSA-N 458.624 4.233 0 40 JIAB CC(C)NC(=O)c1cccc2c1CCCN2S(=O)(=O)c1c(F)cc(F)cc1Br 12797448 VXWNEHVCMFTCPW-UHFFFAOYSA-N 473.339 4.007 0 40 JIAB C[C@H](NC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 12867424 FLDTZFHULLIJEZ-LBPRGKRZSA-N 471.863 4.471 0 40 JIAB O=C(COc1ccc(Br)cc1Br)c1c[nH]c(C(=O)N2CCCC2)c1 12894082 XGFSSSDVFRUXQX-UHFFFAOYSA-N 456.134 4.037 0 40 JIAB Cc1ccc(N2C(=O)N(CC(=O)N3N=C(c4ccc(C)o4)C[C@H]3c3cccs3)C(=O)[C@@H]2C)cc1 13030001 UGPMUIQIUFQNNQ-PXNSSMCTSA-N 476.558 4.493 0 40 JIAB CCCCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(-c3ccccc3)cc1)c(=O)n2CCCC 13039074 FKCARUOHXOJVCW-UHFFFAOYSA-N 473.577 4.266 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1 13164153 SGABLNIBYGGTFA-LJQANCHMSA-N 479.602 4.114 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)s1 13502525 KWLDMMLSUQZWJQ-UHFFFAOYSA-N 473.653 4.486 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OCC)cc2)cc1 13632081 XOTXWSGQVXZNIG-UHFFFAOYSA-N 486.565 4.135 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 14102305 XZQNWPFGLNJTJD-SFHVURJKSA-N 466.559 4.482 0 40 JIAB COc1cc(/C=C/C(=O)NCCN2C(=O)S/C(=C\c3ccccc3)C2=O)cc(Cl)c1OC 14129487 QTPGPPPJWBEDKU-HHANERBHSA-N 472.950 4.223 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1)c1ccccc1 14792633 QNPNFFVLRPRHEU-NZQKXSOJSA-N 455.558 4.207 0 40 JIAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cc2oc3ccccc3c2cc1OC 15366019 ALGIWHKSTOBONV-UHFFFAOYSA-N 496.589 4.327 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1 15881789 TYINKCRMXPKQCU-UHFFFAOYSA-N 496.589 4.462 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3Br)co2)s1 16047776 GZHPZSYHYJTUJP-UHFFFAOYSA-N 496.364 4.114 0 40 JIAB Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053532 WBKUTZULGYORAX-UHFFFAOYSA-N 475.459 4.163 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1 17200692 AUUDYGROXWYABW-LJQANCHMSA-N 458.337 4.104 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cc(OC)ccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936059 SDWPAUZRTZOGAD-QHCPKHFHSA-N 484.574 4.103 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1)c1cccc(Br)c1 20024134 MFJWBQFWPRNLNJ-OAHLLOKOSA-N 467.429 4.336 0 40 JIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c32)c1C 20624526 JTZUMVMVYSJPMQ-UHFFFAOYSA-N 473.573 4.097 0 40 JIAB CCOc1ccc(OCc2nnc(SCCN3CCOCC3)n2-c2ccc(Cl)cc2)cc1 21225177 KFVLGQAOXWCUIJ-UHFFFAOYSA-N 475.014 4.323 0 40 JIAB COc1cccc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)c1 21939990 YVQJJSALQYRSRJ-HNNXBMFYSA-N 478.368 4.076 0 40 JIAB COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC(=O)Nc2ccccc2)ccc1OCc1c(C)noc1C 22065989 AQBXLFIJUOTUHT-IYPOZPNPSA-N 493.516 4.172 0 40 JIAB C[C@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 22109004 QEGARMBREXOKIN-ZUZCIYMTSA-N 490.290 4.265 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CC2)Cc2ccco2)cc1 24337412 IPJWXWJOQUKWBZ-UHFFFAOYSA-N 456.539 4.109 0 40 JIAB CCN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(C)c(C(F)(F)F)c3)c2)CC1 25053052 OSUWWZJEUGTOOX-UHFFFAOYSA-N 489.947 4.246 0 40 JIAB Cc1ccc2nc(COc3ccc(C(=O)N[C@H](c4ccccc4)c4nccn4C)cc3)cn2c1 25159834 HUDQBVBTSPRFAR-RUZDIDTESA-N 451.530 4.475 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3C(C)C)cc2)nc(C)n1 28284488 CCKMITGOERNKKW-UHFFFAOYSA-N 454.552 4.035 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 30853648 SGQGNKUDOGJDSS-UHFFFAOYSA-N 457.777 4.280 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)N3CCC[C@@H]3c3cccs3)c12 32719142 RQICJAFIHTVKCM-QFBILLFUSA-N 470.620 4.016 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1cccc2c1CCC[C@H]2O 32745304 XPYTVZSCKJXVLC-JOCHJYFZSA-N 476.529 4.343 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)cccc2c1=O 32810500 CWTIYIYJTDEZAS-QHCPKHFHSA-N 468.509 4.264 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)/c(=C/c3ccc(SC)cc3)s/c2=C/C(=O)C(C)(C)C)cc1 33713803 YZYAVJYNKHYTSZ-CPGHBSSUSA-N 494.682 4.057 0 40 JIAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1cc(Cl)cc(Cl)c1 35070554 FUNAPKWHTMDVMF-UHFFFAOYSA-N 478.401 4.092 0 40 JIAB CCOc1ccccc1NC(=O)Cn1nc2c(Oc3ccccc3C)nc3ccccc3n2c1=O 35371858 MWXXJYNOMDLJOM-UHFFFAOYSA-N 469.501 4.182 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2cc(C)c(C)cc2C)C1 36127998 QHUSDFIPMXBBLX-RTBURBONSA-N 462.587 4.038 0 40 JIAB CSc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5F)c(=O)[nH]c4c3)n2)cc1 38487725 PTLDIWURNZEWKS-UHFFFAOYSA-N 460.490 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N2N=C(c3ccsc3)C[C@H]2c2ccc3nccnc3c2)cc1 39563662 ZSRDYOOXMLRHIM-QFIPXVFZSA-N 450.545 4.240 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40285371 MUWMHFMXVAHEQH-UXHICEINSA-N 480.590 4.402 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CC1 41689888 PLTNLBDKVGEYCF-UEMNXXGQSA-N 463.062 4.133 0 40 JIAB Cc1nc(N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c2c(C)c(C)sc2n1 57380619 NOQORCQCIFAADP-UHFFFAOYSA-N 463.529 4.396 0 40 JIAB Cc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 57643012 XQJQKUZEDJWGRL-UHFFFAOYSA-N 468.561 4.284 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)Nc2[nH]nc(C3CC3)c2C)c1 58246366 DRBMCRJRGNQLJC-UHFFFAOYSA-N 460.943 4.311 0 40 JIAB O=C(COc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 59559115 AWGSNBFXJXTXES-UHFFFAOYSA-N 478.593 4.040 0 40 JIAB CCc1cc2c(=O)n(CCc3ccc(OC)c(OC)c3)c(SC[C@@H]3CCOC3)nc2s1 62582206 MRCXKPITUVFVQN-MRXNPFEDSA-N 460.621 4.409 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(O)n2)cc1 64774750 OSGUNIPGELNFLG-UHFFFAOYSA-N 487.541 4.236 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2ccccc2C)c1=O 64791419 XQUXIGKZIXSKBE-UHFFFAOYSA-N 458.493 4.036 0 40 JIAB COc1cccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc(Br)cc5)no4)ccc3c2=O)c1 85601829 ADUISOJFPBYLHS-UHFFFAOYSA-N 491.301 4.167 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(Oc3cccc(C)c3)cc2)C1=O 89677821 WGBLPWIHLQAWPV-HHHXNRCGSA-N 473.529 4.288 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(SC(F)F)cc3)C2=O)cc1 96941286 ABXYQJTVXFIVHS-SFQUDFHCSA-N 464.515 4.476 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1C 101164839 YQTADQSXEMMJDG-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccc(OC)cc2)C1 222610493 RDOTXAIGQYWZTE-FUHWJXTLSA-N 481.014 4.025 0 40 JIAB CSc1ccc(S(=O)(=O)NCC2(c3ccccc3)CCOCC2)cc1C(=O)N1CCCCC1 222716802 HTFBSBQGNPJVGM-UHFFFAOYSA-N 488.675 4.061 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSc1ccc(C)cc1 222838625 MJNLGXOCOFQPFX-RUZDIDTESA-N 462.615 4.482 0 40 JIAB COc1ccccc1N(CCCC(=O)N(Cc1ccccc1)Cc1ccccc1)S(C)(=O)=O 223141042 BVBUJEAMWGBRJZ-UHFFFAOYSA-N 466.603 4.470 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)s2)cc1 223208468 NKLRJICYIXSIKY-UHFFFAOYSA-N 466.544 4.267 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1 223252837 JMPKTVRWKQDMJU-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1 223416554 KETBMFMDEZNWJW-UHFFFAOYSA-N 494.982 4.202 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 224132729 JJKSZLQZUDIQBQ-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC 224670587 XNZXJNFJDFTFND-QFIPXVFZSA-N 460.596 4.057 0 40 JIAB CCc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 224747967 OURBMPFAWVQSCQ-UHFFFAOYSA-N 460.640 4.288 0 40 JIAB CCOc1ccc(C(=O)N(C)Cc2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224804573 KAOYTJPMPKFGIC-UHFFFAOYSA-N 470.566 4.463 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(CC)cc2)S(=O)(=O)c2ccccc2)s1 225457022 ADZRCSUUPAEDIF-UHFFFAOYSA-N 476.649 4.437 0 40 JIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1 225500989 GFWCEJXFAQFHPH-RPBOFIJWSA-N 468.586 4.187 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1F 225605763 FPRNDHKDRBKYKC-LOSJGSFVSA-N 486.576 4.408 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 225649066 QCOVZPIQCWIUMW-GFCCVEGCSA-N 494.919 4.019 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1 225741890 ZWGHWVRECKXRGB-CVDCTZTESA-N 474.623 4.096 0 40 JIAB COc1cccc(OC)c1CNC(=O)Cc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1 225985486 BLMWLOHOVUXMGS-UHFFFAOYSA-N 488.993 4.041 0 40 JIAB COc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)n1 257277938 OACHUWSMTQOZNW-IBGZPJMESA-N 468.517 4.149 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1 257322477 WGDGPERNPWAMCC-PQNGQFLHSA-N 450.554 4.168 0 40 JIAB O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CC[C@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 257342514 ZPACQDOTYVRRNU-VWLOTQADSA-N 471.960 4.319 0 40 JIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@H](c3ccc(O)c(I)c3)N21 260772328 NJDIKYDMZPFVHQ-DQYPLSBCSA-N 451.333 4.371 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260941249 RZGSUAPQDAFOCA-AVRDEDQJSA-N 458.624 4.304 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccccc2)CC1 408559501 XMSJFBHCDCSAEV-INIZCTEOSA-N 450.988 4.017 0 40 JIAB COC[C@@H](C)NC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408615714 RKRCJCCFVNTVGY-HXUWFJFHSA-N 452.576 4.155 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408647578 JMAJWNAMHXFTQL-XKGZKEIXSA-N 450.922 4.310 0 40 JIAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 408667286 SIYMXLRTPUABGM-QMMMGPOBSA-N 490.126 4.467 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(CC)cc2)cc1 408668438 SZRGPOMZOYLTCQ-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCCCCC1 408693337 OYULMIUFIQARIO-UHFFFAOYSA-N 471.406 4.497 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1 408836360 QLRCNGXLDPKUNL-OWXSRONMSA-N 484.577 4.367 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1cccc(Cl)c1Cl 408906259 DRCPRUSKUPEUET-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccc(C(=O)O)cc2)N[C@@H]1c1ccc(OC)cc1OC 408991657 QVLQIBMTSHAYAT-OAQYLSRUSA-N 470.547 4.173 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(Cl)c(Cl)c3)c2=O)=N1 409033388 FEPGZXDMVJDFCZ-JKALPCAWSA-N 473.381 4.105 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 409390788 LLHOABGPUMLQAG-OAHLLOKOSA-N 456.486 4.062 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCCn2ccnc2)Cc2cc(F)c(F)cc21 643581242 GRMQNNQLVXSUAF-UHFFFAOYSA-N 489.611 4.218 0 40 JIAB CCc1ccc(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1 643581718 UKEUJMVWNXKXQL-VWLOTQADSA-N 471.686 4.069 0 40 JIAB O=C(c1ccnc(-c2cncnc2)c1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 1848355802 QMWOQSJMIWAJLJ-QPPBQGQZSA-N 450.926 4.035 0 40 JIAB Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)Cc4ccc(C)c(C)c4)CCO3)n2)s1 2037834727 HXDUZJBYXUBNHM-HXUWFJFHSA-N 458.609 4.110 0 40 JIAB COc1cc2cc(CN(CCc3cccc(C)c3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 923119 MYCIGUNHWTUDDO-UHFFFAOYSA-N 492.597 4.287 0 40 JIAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccccc2F)cc1 1335147 BOZBGKLGRHWJGG-UHFFFAOYSA-N 494.544 4.138 0 40 JIAB COc1cccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 1442418 CMBACSIBBODYKL-HXUWFJFHSA-N 453.495 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2)c2ccc(F)cc2)cc1 2176267 CLCZUIYTIUNEMW-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCc1ccccc1 2291429 KUDGXRJMLQQDCE-UHFFFAOYSA-N 465.513 4.068 0 40 JIAB CCOC(=O)[C@H](CC(C)C)NC(=O)/C(=C/c1ccc(Br)cc1)NC(=O)c1ccccc1 2344559 WGRJOODZWQIHGV-LDVBQKTRSA-N 487.394 4.314 0 40 JIAB Cc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccc4nsnc34)n2)cc1 2654335 LQUDOUPDDRXCAO-SFHVURJKSA-N 499.643 4.305 0 40 JIAB O=C(c1ccccc1I)N1CCN(c2cccc(C(F)(F)F)c2)CC1 2728790 YQWFDRZHTIFWSK-UHFFFAOYSA-N 460.237 4.272 0 40 JIAB COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 3130948 FRKZDRZFGDUMGL-MRXNPFEDSA-N 490.796 4.382 0 40 JIAB COc1ccc(-c2csc(NC(=O)COC(=O)c3cccc(Br)c3)n2)cc1OC 3247738 WIBAFJYFGUGZFY-UHFFFAOYSA-N 477.336 4.385 0 40 JIAB CCc1nnc(NC(=O)c2cccc(S(=O)(=O)Nc3cc(C)ccc3Br)c2)s1 3313783 MRGHOECRJHFFLD-UHFFFAOYSA-N 481.397 4.225 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1c(Cl)cccc1Cl 3340678 OYCMTSDRAFBKOK-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnnn1-c1ccccc1 3504008 MOINIBIZINWBIH-UHFFFAOYSA-N 469.548 4.200 0 40 JIAB aggregator CC[C@](C)(C(=O)Nc1ccc2c(c1)OCCO2)N(Cc1ccco1)C(=O)c1ccccc1O 3615016 SNVNJWVMQIYWNG-RUZDIDTESA-N 450.491 4.206 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccccc2)c2ccc3oc(=O)sc3c2)cc1 3653672 ULOLCUBUEDJCBE-UHFFFAOYSA-N 455.513 4.289 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OCc3ccc(C)cc3)cc2)n2nnnc2N1 4291086 QWWZGLILUSHLKT-DEOSSOPVSA-N 452.518 4.488 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1 6134902 LTAWZOYENSCZKG-DEOSSOPVSA-N 474.586 4.061 0 40 JIAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N(C)C3CCCCC3)c(=O)[nH]c2c1 6198617 XQRPCLTVUMLTQL-DEOSSOPVSA-N 476.556 4.065 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@H]1c1ccc(OC)c2ccccc12 8425541 NBFLOXJVMAODSX-YJADQXIJSA-N 490.606 4.022 0 40 JIAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)NCc1cccs1 8685339 SWHIOMQDUWMLHG-UHFFFAOYSA-N 486.475 4.488 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(Cc2ccccc2F)n1N 8724168 XHKBUJDPJVGQIE-UHFFFAOYSA-N 485.972 4.386 0 40 JIAB COc1ccc(C(=O)Nc2ccc(C)cc2O)cc1S(=O)(=O)N1CCCc2ccccc21 8849312 JPJMJYHFQDVHKI-UHFFFAOYSA-N 452.532 4.103 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 9096389 VQBKANGPVLCQKW-LFIBNONCSA-N 471.557 4.318 0 40 JIAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ncc(Cl)cc1Cl 9119437 PRVGIKAIJZEWNH-UHFFFAOYSA-N 486.311 4.100 0 40 JIAB COc1cccc([C@H](CNc2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)N2CCCC2)c1 9130688 HQHMHPCIJQYBTQ-NRFANRHFSA-N 464.957 4.020 0 40 JIAB Cc1n[nH]c(=O)c2c(NC(=O)CSc3nnc(-c4cc5c(s4)CC[C@H](C)C5)o3)oc(C)c12 9315438 XZDOCRGGZQEVGP-VIFPVBQESA-N 471.564 4.100 0 40 JIAB CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 9382922 ZDMSBTXSWVRRJZ-UHFFFAOYSA-N 460.968 4.001 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)cc1 9506714 HESQOXGTHYFOHA-UHFFFAOYSA-N 463.968 4.156 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 9575470 CYFYWOZJXJYMSA-UHFFFAOYSA-N 457.559 4.065 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1 9581675 RRIDMHNHKQXRLV-UHFFFAOYSA-N 457.559 4.389 0 40 JIAB O=C(CSc1nnc(CCc2ccccc2)n1-c1ccccc1)NC1=NN(c2ccccc2)CC1 9614329 VTJOSJRZTNBLSE-UHFFFAOYSA-N 482.613 4.485 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)cc1 9632066 CRUSJIHJNXZQDS-UHFFFAOYSA-N 469.950 4.302 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(-c3nnn(-c4ccc(C)c(Cl)c4)c3C)ns2)c1 9638502 QNDJVLSILBESED-UHFFFAOYSA-N 470.942 4.326 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1ccccc1C(F)(F)F 9663706 MGMKZHDKSJVBQI-UHFFFAOYSA-N 484.496 4.066 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc1 9987752 BQHPPMBFKRGNGT-UHFFFAOYSA-N 453.564 4.025 0 40 JIAB CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@H](c2cc(Cl)ccc2OC(C)=O)O1 10059069 OINJCXFMBPLADO-FQEVSTJZSA-N 495.713 4.192 0 40 JIAB O=C(NCc1ccccc1Cn1cccn1)c1cc(Br)c(Br)s1 10234766 FXUNFKHGZOMKLE-UHFFFAOYSA-N 455.175 4.448 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2csc(-c3ccccc3)n2)c1 10893734 NJZFXDBODVQLSZ-UHFFFAOYSA-N 464.012 4.424 0 40 JIAB CCOCCCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2sc(C)c(C)c2c1=O 11123825 NYZJQHOJYQPGIH-RLFYNMQTSA-N 465.685 4.487 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(OC)c1 11548952 BJWMUGYOPTVSKY-XMMPIXPASA-N 486.634 4.085 0 40 JIAB Cc1ccccc1-n1ncc2c(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cnc21 12237658 QEKFIYKMAWCATC-UHFFFAOYSA-N 461.831 4.202 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)c1 12521029 DEKOLJZAKMFKML-QHCPKHFHSA-N 467.591 4.346 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)CC1 12526646 SKNHDPHCRJXFLM-UHFFFAOYSA-N 480.922 4.003 0 40 JIAB Cc1ccsc1CN(C)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12548664 SUDAVGOGBHXMAA-UHFFFAOYSA-N 472.588 4.291 0 40 JIAB O=S(=O)(c1ccc(Sc2nnc(-c3cccs3)n2-c2ccccc2)nc1)N1CCCC1 12557831 MABMMMQLDURYQF-UHFFFAOYSA-N 469.617 4.327 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031344 VMHRCVOAXIUURX-SANMLTNESA-N 473.577 4.265 0 40 JIAB CCOC(=O)N1CCC(Nc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)CC1 13040431 GTLUWYKPERRTIQ-UHFFFAOYSA-N 457.644 4.445 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCc4c(C)nn(C)c4C)c(Cl)c3N2)cc1 13124040 ITPWAQDXFKEHQU-IRXDYDNUSA-N 496.921 4.486 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1ccco1 13506804 UZCQBBKUNDOCPA-DEOSSOPVSA-N 479.964 4.496 0 40 JIAB O=C1c2ccccc2C(=O)N1CCc1nc2c3c(-c4ccco4)c(-c4ccco4)oc3ncn2n1 13572021 WFUTZHFSERMSTB-UHFFFAOYSA-N 465.425 4.229 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1 13580699 HTIZQNVBODUPGI-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cccc(C(F)(F)F)c2)cc1 13649804 JACLHUXAWRKTIS-UHFFFAOYSA-N 497.583 4.201 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 13671730 XGDNVSJNZVBBFK-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C 14070288 FFGLWDUBIDOFMS-UHFFFAOYSA-N 496.633 4.244 0 40 JIAB O=C(Nc1ccccc1)C1CCN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1 14169814 BPPQYUPSCBYJMC-FQEVSTJZSA-N 462.619 4.353 0 40 JIAB O=C(Cc1csc(NC(=O)c2ccco2)n1)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 14254906 SHXLZDIPRVASNJ-UHFFFAOYSA-N 489.509 4.209 0 40 JIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 14801652 DGGOZEQYFZGVSK-UHFFFAOYSA-N 483.503 4.274 0 40 JIAB COc1ccc([C@H]2C[C@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 15866268 GXGXQRYBXMQTJO-HUUCEWRRSA-N 452.259 4.192 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2C)cc1 15945958 GKDWVYWIXBBLJH-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 16506557 ZGGIIJRQUYRGHQ-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CCc1cc2c(=O)n(CCCOC)c(S[C@H](C)C(=O)Nc3ccc(F)c(F)c3)nc2s1 17005383 NWVVXQOHBYUFLL-GFCCVEGCSA-N 467.563 4.454 0 40 JIAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4cccnc4)nn32)c1 17243784 BOVYKMWBGBWRJX-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cc(-c3ccco3)nc3ccccc23)NC(=O)N[C@@H]1c1ccco1 18225174 LITQUTJTXMGNSW-HSZRJFAPSA-N 487.468 4.116 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2Br)o1 19928477 ZFTBDGCCHSOYCC-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20006935 OLUPQXKQSGIXTR-JOCHJYFZSA-N 452.576 4.094 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(F)ccc2F)CC1 20017292 CBSDFVIZUUYIDR-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 20039526 PEDDTVBESIKPOG-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)c1 20139043 FDFXMHSUGWMGTK-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 20486439 UKIYWCJXXPXLET-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 20486442 UKIYWCJXXPXLET-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2cccc(-c3ccc(N4CCC(C)CC4)nn3)c2)c1 20554809 CXBAQCNHULLUPV-UHFFFAOYSA-N 468.579 4.198 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1C 20573968 SKDIMASVUSHYIC-SANMLTNESA-N 475.545 4.361 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233836 ASKOVNFGSUQYSS-SFHVURJKSA-N 486.565 4.057 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)c1cc(Cl)cc(Cl)c1 22273481 LVTJRRUFTIKNRS-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB O=C(COc1c(Cl)cccc1Cl)N1CCCc2cc(S(=O)(=O)N3CCCC3)ccc21 23043727 DRZSROACVFKVKD-UHFFFAOYSA-N 469.390 4.136 0 40 JIAB CCC[C@H](NC(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)c1ccccc1 23562853 ZVUNXELOIKHKSY-KSSFIOAISA-N 479.606 4.243 0 40 JIAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 25062027 AOKYZDVIOKMLNB-KDYSTLNUSA-N 485.565 4.096 0 40 JIAB C[C@H](Oc1ccc(F)cc1)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27745319 CFOHFLYPTMWXJU-OXJNMPFZSA-N 475.513 4.208 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2CC(=O)N(C)c2ccccc2)CC1=O 27792607 WSQKAUQLMPBIHS-IBGZPJMESA-N 454.530 4.228 0 40 JIAB NC(=O)N[C@@H](CC(=O)NCCSCc1ccc(Br)s1)c1ccc(Cl)cc1 30513720 HLXHTUVCZZBCBX-AWEZNQCLSA-N 476.849 4.313 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)c(OC)c(Cl)c3)cc2)CC1 32125381 VRAUBKSUTNOFRF-UHFFFAOYSA-N 467.422 4.271 0 40 JIAB O=C(NCCCNc1ccc(C(F)(F)F)cn1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 32911947 WHJJIQCORUFMBF-UHFFFAOYSA-N 496.486 4.272 0 40 JIAB COc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2N)c(C)o1 33169947 WZIAVVSTXGBBLJ-UHFFFAOYSA-N 472.427 4.152 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccc(C)cc3)C2=O)o1 33546396 HHNCXXRPBFZPCB-DEDYPNTBSA-N 476.485 4.055 0 40 JIAB COc1cc(C(=O)Nc2ccccc2Br)cc(I)c1OC 33665105 XBEVKCDACCGTDG-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)CCCn2cnc3cc(OC)c(OC)cc3c2=O)cc1 36398085 KCZZEAVQYLZSGY-HSZRJFAPSA-N 479.577 4.346 0 40 JIAB COc1cc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4nc3OC)C2)c(OC)cc1Cl 44803513 IUMFZOKMWBGZAJ-CQSZACIVSA-N 456.930 4.164 0 40 JIAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@H]4CC(=O)N(CCc5ccccc5)C4)cc3)n2)cc1 46018769 UEKAPKZXQKRHTP-QFIPXVFZSA-N 482.540 4.442 0 40 JIAB CC[C@@H](Sc1nnc2c(=O)n(-c3ccccc3OC)ccn12)C(=O)Nc1ccc(C)c(Cl)c1 46047062 RKVRBKPQJNMGHR-LJQANCHMSA-N 483.981 4.360 0 40 JIAB C[C@]12CCC(=O)N1[C@H](C(=O)N[C@H](c1ccccc1)c1ccc3nc(C(F)(F)F)[nH]c3c1)CS2 52612231 ZZWJXNJWUNIAMR-KPLVRAHFSA-N 474.508 4.241 0 40 JIAB Nc1nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(Nc2ccc(Cl)cc2)n1 54147175 QZCVDTACEHGVLE-UHFFFAOYSA-N 463.895 4.192 0 40 JIAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCc4cccc(C(F)(F)F)c4)c3)c2)n1 71768457 PLRXVCFWHLKJQX-UHFFFAOYSA-N 456.428 4.219 0 40 JIAB COc1ccc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c1 96114948 XQNXQXPWLVKZPE-QGZVFWFLSA-N 460.438 4.329 0 40 JIAB biogenic CC[C@@H](C)N1C(=O)[C@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 96318558 BZLWMYVSAZFXPX-LHVPPCRYSA-N 452.913 4.346 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cc(C)cc(C)c2)cc1OC 113933628 JZEKNZKUXJYZAD-UHFFFAOYSA-N 490.528 4.433 0 40 JIAB O=C(O)Cc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](CC(=O)O)(C5)C4)c(=O)c2Cl)cc1 217524838 FGXCNCFIRSIOBL-UYOJPKATSA-N 471.941 4.038 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1C 222646612 LSFHNJLDHGRGLF-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)N1CCOc2ccccc21 222894955 ORZKAJUECOHNNT-UHFFFAOYSA-N 462.571 4.186 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223634003 LXIXJPSAKLQVBC-QFIPXVFZSA-N 491.009 4.242 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCc2cccc(CN3CCCCC3)c2)S(C)(=O)=O)c1 224671329 SUKNQLWBEJFNAQ-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2cccc(C)c2)cc1 224762149 YDKTYDNHIQHSFR-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1C 224768674 IGEZTQVRZPNXSU-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)Nc1ccccc1 224773275 VFZUVUGMKFHVJW-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2O1 224934343 BVKZOVPVILZTPQ-IBGZPJMESA-N 495.439 4.414 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 225117320 SEIXTJSVSAZTHQ-ROUUACIJSA-N 461.400 4.468 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225432536 MKLPCVKOYTZQJD-FGZHOGPDSA-N 485.635 4.021 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(=O)(=O)c1ccccc1 225633755 UPARNZFGVOPJJP-UHFFFAOYSA-N 476.649 4.435 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCCn3nccc3C)CCOCC2)c1 257291415 QGWKONDBTRVSHD-UHFFFAOYSA-N 451.542 4.162 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)c1 408613885 WVNIVJNCCFSTBP-NRFANRHFSA-N 496.629 4.345 0 40 JIAB Cc1cccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)c1 408620589 POIHKCIKERMOHF-UHFFFAOYSA-N 477.630 4.156 0 40 JIAB CCc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccccc2)cc1 408626956 YPDQOZBBSXDWGM-UHFFFAOYSA-N 451.548 4.041 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408642854 FIWWPKXLMBQRIT-SAWYMBPVSA-N 450.922 4.086 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408647637 JNXQLIDBVDTWJD-FLUSEDSTSA-N 480.948 4.174 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccccc1 408665058 SSUIKUWVQYIFBY-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC2CCCCCCC2)C1 408700661 JVEKWDUPPQYEGX-HXUWFJFHSA-N 450.645 4.448 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1C 409347292 NWNSYUCDCZHRTR-ZTNFWEORSA-N 478.062 4.383 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCn1ccnc1 585270079 BNIWBJPGRYXXKU-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2nc(O)[nH]c2c1 620007466 HCHAURBXUVDBFD-USXLLZHBSA-N 486.616 4.390 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1 642137264 MFYMRELRBLIWNN-FUFSCUOVSA-N 465.553 4.160 0 40 JIAB CCn1cc(Cl)c(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)n1 643562663 LQCBPQRQIVGASP-UHFFFAOYSA-N 487.044 4.433 0 40 JIAB CN(Cc1ccc(OCC(F)(F)F)cc1)C(=O)c1cccc(S(=O)(=O)C(F)(F)F)c1 1539908255 DGPSRWDYPDICSA-UHFFFAOYSA-N 455.376 4.193 0 40 JIAB CCOc1ccc(NC(=O)c2sc(NC(=O)c3ccc4c(c3)OCO4)c(C(=O)OC)c2C)cc1 871379 BEBLVLFUTARVAS-UHFFFAOYSA-N 482.514 4.475 0 40 JIAB COC(=O)c1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 2280045 RORPIWSKXCMKEO-UHFFFAOYSA-N 481.418 4.471 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1ccccc1 3251207 CJFFAUIFACALCZ-QGZVFWFLSA-N 486.977 4.199 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cccc(N3C(=O)N[C@H]4C[C@]3(C)Oc3ccccc34)c2)CC1 4057287 FSKXDTJSYHFOCT-IADCTJSHSA-N 498.583 4.427 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(C)cc1)n2CC 6147880 WOIYYJKZRBXENX-UHFFFAOYSA-N 460.625 4.126 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2cc(C)c3ccc(OC)cc3n2)c(C(=O)OC)c1C 8431696 BAQVTTNAZOZODR-UHFFFAOYSA-N 474.560 4.226 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3c4c(sc32)COC(C)(C)C4)c1 8769953 VTIOLXXZZPTTGZ-UHFFFAOYSA-N 497.617 4.229 0 40 JIAB CCOc1cc(N[C@@H](C)C(=O)NCC(F)(F)F)c(OCC)cc1NC(=O)c1ccccc1 8779853 SCOUMTWJFALERC-AWEZNQCLSA-N 453.461 4.215 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 8791650 PVGIVJHMYWKRAE-WRSRFLKKSA-N 486.616 4.083 0 40 JIAB biogenic Cc1c(S(=O)(=O)CCNC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1Cc1ccccc1 8808539 GNXSCMZWEQELNH-UHFFFAOYSA-N 491.569 4.322 0 40 JIAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc(Br)cc1Cl)C2=O 8824893 CHXRZGCRHFMPMZ-JEOXALJRSA-N 457.752 4.145 0 40 JIAB C[C@H](NC(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1)c1ccc2c(c1)CCCC2 8855990 ABVWSMOUJZKLRR-INIZCTEOSA-N 459.575 4.369 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c(C)c1 8895803 IJORRPOOHGFLPR-UHFFFAOYSA-N 458.547 4.262 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@@H]1c1nc2ccccc2[nH]1 9219536 WKLHTSDUTJOZDH-MRXNPFEDSA-N 450.358 4.250 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1S[C@H](C)C(=O)Nc1nccs1 9263467 OTAULTFRQLXKBR-GFCCVEGCSA-N 465.004 4.017 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=S)NC(=O)C3CCCCC3)c2)cc1 9373156 LIAUYINNAPTLAC-UHFFFAOYSA-N 491.635 4.288 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 9382867 BHKCKNZEQVRRHV-HNNXBMFYSA-N 454.577 4.044 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 9385588 GJARVSZVENLYTC-PKNBQFBNSA-N 472.545 4.108 0 40 JIAB CC(C)Cn1nc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)c2ccccc2c1=O 9398747 FPJKXKXTCWDBTF-UHFFFAOYSA-N 462.531 4.200 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1)C(=O)OC 9435520 MGZJCJCFNYPALO-QABPDZFRSA-N 458.530 4.088 0 40 JIAB Cc1cc(C)c(-c2csc(NC(=O)Cn3c(CS(C)(=O)=O)nc4ccccc43)n2)cc1C 9461268 KNNKMLOHEHSTJS-UHFFFAOYSA-N 468.604 4.268 0 40 JIAB Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 9501589 WQJGSKLCYLKLCG-KRWDZBQOSA-N 486.815 4.006 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccccc4-c4ccccc4)n3N)[nH]n2)cc1 9542030 LOMCOFLTBVYRKR-UHFFFAOYSA-N 497.584 4.455 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)NCCSCc2ccc(C)cc2)c1 9703922 BFYDWQURAJUHIG-UHFFFAOYSA-N 499.496 4.451 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1ccncc1 9724573 NFCJWCOPSCZYNB-INIZCTEOSA-N 466.617 4.470 0 40 JIAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NC1CCCCCC1 9831361 PXQKMBWEYGLYJR-UHFFFAOYSA-N 457.578 4.059 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc3c2=O)cc1 9857247 XHBYEPIPISFUPQ-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB COCCNC(=O)c1c(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)sc2c1CCCC2 9883693 ROLUJTNZXAUPTE-SFHVURJKSA-N 498.674 4.388 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1Cl 10372216 LVHWPYDGCWBTMC-SNVBAGLBSA-N 479.755 4.043 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10434433 WHMYKYSGBRDPBG-UHFFFAOYSA-N 497.592 4.430 0 40 JIAB O=C(NCCCOC1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(S)nc2c1 10738431 RJYWKWVYTMCJIS-UHFFFAOYSA-N 465.619 4.397 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=C(c2ccccc2)SCCO1 12324104 JWOPCOOEQZONBI-UHFFFAOYSA-N 459.574 4.015 0 40 JIAB O=C(c1ccc(S(=O)(=O)c2ccccc2)cc1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 12376843 JYLCQQMBFTUJAD-UHFFFAOYSA-N 464.631 4.246 0 40 JIAB Cc1ccc(CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2C[C@@H]2CCCO2)cc1 12415107 XHYJUHKDXZPADM-FQEVSTJZSA-N 451.592 4.314 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)cc1 12525893 NDZYWUCRPJSAFE-RUZDIDTESA-N 463.603 4.363 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 12599066 ZLWFFJDHRFAPFX-UHFFFAOYSA-N 457.865 4.464 0 40 JIAB O=C1C[C@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CCN(c2ccccc2)CC1 12634947 RPKQRKCMLGTJIH-RUZDIDTESA-N 456.546 4.242 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)Nc3cnc4c(cnn4C(C)C)c3)[nH]c(=O)c2c1C 12782935 ACXZYILLIHICOB-ZDUSSCGKSA-N 456.597 4.187 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1)O[C@@H](C)C2 12824349 YBNKJBXNVQGILO-SFHVURJKSA-N 484.574 4.140 0 40 JIAB CC(C)c1ccc(NC(=O)c2ccc3c(c2)N(CC(=O)NC(C)(C)C)C(=O)C(C)(C)O3)cc1 12875750 PTVZRTXOJOQYRR-UHFFFAOYSA-N 451.567 4.481 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(C(=O)c3cccc4ccccc34)CC1)C2=O 12914087 XIKCRJOLSRMVGX-UHFFFAOYSA-N 490.648 4.472 0 40 JIAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 13142115 VUVUOCNJIOZOLH-OAQYLSRUSA-N 453.458 4.195 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCCCCN1C(=O)c2ccccc2C1=O 13147555 FCAZEWOQEPCRJJ-BUHFOSPRSA-N 461.493 4.261 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13508007 OSAJGJHBSRNUER-SANMLTNESA-N 489.572 4.241 0 40 JIAB COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1S(=O)(=O)NCCc1ccccc1 13581823 QAVIIVNDSYYXOM-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](c1ccc(OC)cc1)C3 13638457 UOYIQROIQJHRQD-GOSISDBHSA-N 473.529 4.481 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCCSCc1ccccc1F 13670433 DOLIACHKXNZCEA-UHFFFAOYSA-N 476.570 4.210 0 40 JIAB 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ASMLAAHGNIHXLO-DEOSSOPVSA-N 469.670 4.047 0 40 JIAB COC(=O)C1=C(C)N=C2C(=C(O)c3ccccc32)[C@H]1c1cc(Br)ccc1OCC(=O)O 654759 GYBSVWNVXCNKFI-IBGZPJMESA-N 484.302 4.229 0 40 JIAB O=C(COC(=O)c1cc(C(=O)OCC(=O)c2ccccc2)c2ccccc2n1)c1ccccc1 866194 LBGAYSMFOJSNCP-UHFFFAOYSA-N 453.450 4.314 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 905967 CSJZVYOPKYCRGV-HHHXNRCGSA-N 485.588 4.286 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccccc3)C3CCCCC3)cc2c1 928077 HKLRQURVVJNBJE-UHFFFAOYSA-N 472.593 4.297 0 40 JIAB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 955822 DOBMYDSQHOFKLE-NRFANRHFSA-N 454.914 4.371 0 40 JIAB Cc1c(Cl)cccc1S(=O)(=O)N1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1 1380535 YVKWKSJEVAFIJS-UHFFFAOYSA-N 458.893 4.438 0 40 JIAB CN1C(=O)N(C)C(=O)C(Cc2ccc(Br)cc2)(Cc2ccc(Br)cc2)C1=O 1383684 QLRZSMKGVPOBTA-UHFFFAOYSA-N 494.183 4.034 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)c1 2103386 WILNTMVDALUTTQ-RPLLCQBOSA-N 469.516 4.201 0 40 JIAB biogenic COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 2153162 FDHYCYKOWBFTDE-VWNXMTODSA-N 451.482 4.437 0 40 JIAB biogenic COc1ccc(Cn2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2256858 LFRIWDBQVVZWOG-UHFFFAOYSA-N 451.530 4.462 0 40 JIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 2494163 ABFLXIBYXNPPKM-UHFFFAOYSA-N 474.558 4.431 0 40 JIAB O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccco1 3225864 JVNQIWRDBBXSSV-UHFFFAOYSA-N 469.466 4.226 0 40 JIAB CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 3335713 FDKXXUPUVZSZAT-LFIBNONCSA-N 490.581 4.196 0 40 JIAB O=C(CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)NCc1ccco1 3346940 ZBCHWJIFBBDHFD-UHFFFAOYSA-N 455.436 4.306 0 40 JIAB Cc1cc(NC(=O)Cc2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1Br 3395194 SZCXNILCZYXJPN-UHFFFAOYSA-N 457.415 4.175 0 40 JIAB Cc1cccc(-n2c(SC[C@H]3CCCCO3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 3426114 LXYQLGRQUOBCQC-HXUWFJFHSA-N 472.636 4.154 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ncc(C)s3)n2Cc2ccco2)n1 4411372 JHESZGSANXBIJR-UHFFFAOYSA-N 487.636 4.114 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCc2ccco2)c1 6442745 ZCVODEQCJRLAHN-UHFFFAOYSA-N 475.570 4.278 0 40 JIAB O=C(CSc1nnnn1-c1ccccc1)N1N=C(c2cccs2)C[C@H]1c1cccs1 8966211 ULKUVMYMZDYBMN-INIZCTEOSA-N 452.590 4.255 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)CCC(=O)Nc2cc(C)ccn2)cc1 8995260 ONHVDVQLEYYXIN-UHFFFAOYSA-N 476.552 4.160 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)cc1F 9052846 NPXXWZDMDGKERI-QGZVFWFLSA-N 486.565 4.155 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc5ccccc5c4)cc3)nn12 9142286 DBSDVFNMJCHBNO-UHFFFAOYSA-N 458.572 4.119 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)c1 9168396 KRHIKPYXNIZASW-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3nn(-c4ccc(C)cc4C)nc3C)n2)cc1 9223840 LPRMEXZOXPFLRQ-UHFFFAOYSA-N 474.590 4.247 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9367091 TUTYXKYIJZHXGL-UHFFFAOYSA-N 477.634 4.413 0 40 JIAB O=C(N/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccco1 9434192 BBIPBBIFDUJWFY-XKOORFEASA-N 498.366 4.165 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nnc(-c2ccccc2Br)n1N 9442713 NMXJAQWOXJHLCB-UHFFFAOYSA-N 474.428 4.341 0 40 JIAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 9489524 DBTPJKONQGQZKR-OAQYLSRUSA-N 490.585 4.282 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ncnc2sc(-c3ccccc3)cc12 9514467 VWPVADHTZJRQEL-SFHVURJKSA-N 467.620 4.168 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCC[C@@H]1c1nnc2ccccn12 9516206 OWWFTNALZBEEGM-LJQANCHMSA-N 475.574 4.410 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl 9569513 LSRZBQGDBIXWOI-UHFFFAOYSA-N 480.970 4.421 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2Cl)C1=O)NCc1ccc(Cn2cccn2)cc1 9586717 CAQWIQFMHUSVMG-STZFKDTASA-N 495.992 4.121 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 9601257 FVOLXGDBZYVKLD-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2C(N)=O)C1 9714944 AGTHTYJKJCLHQJ-ZDUSSCGKSA-N 487.578 4.164 0 40 JIAB O=c1[nH]c(CSc2nnc(NC[C@@H]3CCCO3)s2)nc2scc(-c3ccccc3)c12 9789047 HBCURNYLROVYJF-ZDUSSCGKSA-N 457.606 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1C 9974251 LZXPKZMKSOVNPP-INIZCTEOSA-N 471.406 4.028 0 40 JIAB Cc1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)c(C(N)=O)c1C 10165919 CXLLWUMIISHVNI-UHFFFAOYSA-N 465.641 4.019 0 40 JIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(S)nc2c1 10768576 XJVRVMYSCKUBAU-UHFFFAOYSA-N 488.544 4.092 0 40 JIAB O=C(NCc1ccco1)c1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCC2 11914224 WIHCACPOOMCHFB-UHFFFAOYSA-N 494.960 4.211 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)N1CCc2sccc2C1 12215044 ZCZNMRDAKOWDAR-UHFFFAOYSA-N 459.420 4.041 0 40 JIAB Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1CCc1c[nH]c2ccc(F)cc12 12323123 XVJZTIZDXJUQRR-UHFFFAOYSA-N 459.506 4.262 0 40 JIAB CCCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N3C[C@@H](C)C[C@@H](C)C3)nnc12 12510120 NQMNGJHZESPHNN-FGTMMUONSA-N 455.628 4.220 0 40 JIAB C[C@@H](NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)C12CC3CC(CC(C3)C1)C2 12528782 PEXXFLJFCMEMAV-KNEUKCCGSA-N 474.598 4.331 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1 12621988 BDMJISGCQYUGDH-UHFFFAOYSA-N 460.921 4.024 0 40 JIAB O=C(Nc1cccc(I)c1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12773261 AMLCGQDQAUTOIY-UHFFFAOYSA-N 473.314 4.370 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(CCc1cccc(C)c1)C(=O)Cn1nnc2ccccc21 13023412 NLLDBAVFFOKOSN-MHZLTWQESA-N 498.631 4.252 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13023923 CTKGIAPIHNWNSW-RUZDIDTESA-N 470.577 4.214 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13031341 HIZYYEYXQIRCOF-RUZDIDTESA-N 477.540 4.096 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13031668 MTHOEMUXGQSZSH-RUZDIDTESA-N 475.618 4.425 0 40 JIAB C[C@H]1C[C@@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)C1 13069448 YXJPCDWYTDRVLD-CKCICUHISA-N 457.640 4.115 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2C1=O)Oc1ccccc1C(=O)c1cnn(-c2ccccc2)c1 13069818 OMEZRUOUTSDOJP-UHFFFAOYSA-N 479.492 4.085 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 13506523 JZMVPJGCCRZWAL-VWLOTQADSA-N 490.629 4.405 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13507018 VVWPEUVYVBYEKV-SANMLTNESA-N 491.563 4.020 0 40 JIAB Cc1cc(Cl)cc(NC(=O)COC(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)c1 13578994 IMYZSZBFMMNEAJ-WOJBJXKFSA-N 470.909 4.049 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583910 UZIAMVUGKBLFJR-UHFFFAOYSA-N 470.978 4.420 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 13683811 PHKOXJLQBFAQCF-AWEZNQCLSA-N 467.747 4.029 0 40 JIAB O=C(Nc1ccc(Cc2nc3ccccc3s2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 14068360 IUKKJXBVHZYBTN-UHFFFAOYSA-N 493.610 4.160 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1cc(F)ccc1F 15005336 KHKZSBSEFGVPNN-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccc(OCc3ccccc3)cc2)c1 16957542 GMUOLUAYLAGSRA-VWLOTQADSA-N 498.543 4.197 0 40 JIAB COc1ccc(Cn2c(C)cc(O)c([C@H](c3ccccc3)N3CCN(c4ccccn4)CC3)c2=O)cc1 16993465 MQMGXGAMHBDRSE-LJAQVGFWSA-N 496.611 4.226 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 20020204 RDJOSHVKGURALG-GOSISDBHSA-N 484.574 4.069 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 20023687 BCLDXZYTBOPGAF-SFHVURJKSA-N 474.623 4.125 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)cc1 20121653 HRZJKYJOXWGSPG-DEOSSOPVSA-N 450.562 4.238 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 22819687 MTMJZJWOMOVMLO-HNNXBMFYSA-N 475.540 4.459 0 40 JIAB O=C(Nc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1Cl)c1cccs1 23535740 NVCIRJDCWAOXCV-UHFFFAOYSA-N 453.951 4.252 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CCc3sccc3[C@H]2c2ccccc2)c1C 24946016 GHHVMUGVPHRGIL-RUZDIDTESA-N 483.659 4.201 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 27393333 LYPLEUWARGQMNB-QFIPXVFZSA-N 470.525 4.351 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccc(F)cc3)o2)cc1 27755458 BSICQRNRXRDEDT-SXWKCWPCSA-N 490.409 4.392 0 40 JIAB CCCSc1ncc(Br)c(C(=O)Nc2nonc2-c2ccc(OC)c(OC)c2)n1 27794781 AGBIPTTZOPPHPQ-UHFFFAOYSA-N 480.344 4.061 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)COC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c1 32869692 FWEWWZPAUQDLDM-OAHLLOKOSA-N 475.501 4.250 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 32985899 KIWZRXUAGJLDRC-UHFFFAOYSA-N 494.598 4.229 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)C2CCCCC2)cc1Cl 33658003 QESYUZFTYZWJFP-UHFFFAOYSA-N 454.951 4.450 0 40 JIAB CC(C)CCNC(=O)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 33686106 IDAAVYAPFQYKCT-DQEYMECFSA-N 457.530 4.458 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1 36395283 CDRGQOVJUUFEEM-HHHXNRCGSA-N 452.558 4.409 0 40 JIAB Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@H](Cc1ccccc1)C(=O)O 40267596 QBZYLYQISVSDHQ-MRXNPFEDSA-N 450.438 4.443 0 40 JIAB CCc1ccc(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 41104891 SYMXHFMFVBHCEH-GOSISDBHSA-N 464.547 4.174 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccccc4OC)c3)cc2)cc1 49421809 KERNDMCHCRVZBI-UHFFFAOYSA-N 470.529 4.382 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 57426100 RPTHOIGUEXJXGT-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 59475270 OOUTUNXAVQSWDS-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1Cl 64590698 VNRUTNLRMDYLMM-UHFFFAOYSA-N 485.978 4.440 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCc1ccccc1Br 67204736 QVBGQYTTZNNHIJ-UHFFFAOYSA-N 484.375 4.209 0 40 JIAB O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1N1CCC[C@@H]1CO 71775312 YEGHKAPPKMWHKC-OAHLLOKOSA-N 455.338 4.475 0 40 JIAB COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(CO)CC1 77301097 DOKXHMPUAQBETB-UHFFFAOYSA-N 491.361 4.324 0 40 JIAB in-vitro O=C(CSc1nnc(Cc2ccc3c(c2)OCCCO3)n1-c1ccccc1)NCc1cccs1 101160551 RQVMJLBNHCDLAV-UHFFFAOYSA-N 492.626 4.489 0 40 JIAB CCOc1cc(/C=C/C(=O)OCC(=O)c2cc3c4c(c2)CC(=O)N4CCC3)cc(Cl)c1OC 103134751 DTIWWEZGTGQJSD-VOTSOKGWSA-N 469.921 4.022 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222976462 ZBKNNYUFPZAMDN-SFHVURJKSA-N 461.537 4.273 0 40 JIAB C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223656142 FPTZQWFNYRJPGM-NSHDSACASA-N 469.312 4.483 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223973431 CNUDREIGSOCITB-MRXNPFEDSA-N 475.383 4.054 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 224069100 OCJUFEOSDMREHF-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224586646 ZDOGLLJHIWLACA-HSZRJFAPSA-N 470.610 4.369 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 224667798 OXGJSUZXPABHNN-GOSISDBHSA-N 456.539 4.215 0 40 JIAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)s1 224740991 KEHUMOUYTBRKHN-UHFFFAOYSA-N 495.479 4.137 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 224897777 GANLRRUTBIJUJF-UHFFFAOYSA-N 473.422 4.297 0 40 JIAB COc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)[C@H](C)C(=O)NC(C)C)c1 225660918 WCYAZYATWMAPTQ-GOSISDBHSA-N 491.426 4.395 0 40 JIAB S=C(NCc1cccnc1)Nc1nc(N2Cc3ccccc3C2)cc(N2Cc3ccccc3C2)n1 225941197 XJGKSIIJNDECTQ-UHFFFAOYSA-N 479.613 4.399 0 40 JIAB CCc1nccn1-c1cccc([C@H]2CCCN2C(=O)CCCNc2ncnc3ccccc23)n1 257215074 COOMKXSKFORZDC-JOCHJYFZSA-N 455.566 4.329 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cnn2c(O)cc([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc12 257228533 FUFHFMCEIVECLR-ZDUSSCGKSA-N 499.424 4.366 0 40 JIAB COc1ccccc1N(CCCC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 260841304 MPSQJYYUYRCBCY-AREMUKBSSA-N 466.603 4.456 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)cc1 408613911 YOYWZEJGVFDYEO-UHFFFAOYSA-N 454.592 4.219 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)c1 408614018 ZSEWIDSQASRZGV-FQEVSTJZSA-N 452.576 4.028 0 40 JIAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)c1 408655575 DLFMVYAQJGZNLG-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(CC)cc2)c1 408660398 LFESBZPNGKEDQQ-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408665936 MUMTWSOQELBSDV-UHFFFAOYSA-N 460.914 4.196 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(Cl)c1Cl 408671057 SIHNBEABCNEKRX-UHFFFAOYSA-N 466.342 4.492 0 40 JIAB COc1cc(/C=c2/sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCc1ccc(C(=O)O)cc1 408763082 DMFLPOBUKAYLCE-ZMOGYAJESA-N 486.549 4.360 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccc(Cl)cc2)c(C)c1 408900603 WPNGCMAEFVJFKH-UHFFFAOYSA-N 472.998 4.477 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3cccc(F)c3)C2=O)cc1 409022893 HRYFLESFPKJRQI-HYARGMPZSA-N 459.477 4.245 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409130340 HHTAUQFJIMFXGS-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 409194066 NAKUXIJEIUJKRD-BHIFYINESA-N 495.362 4.188 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)c1 409332302 QPKQVTUIADOQHA-QGZVFWFLSA-N 451.596 4.469 0 40 JIAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 409353478 LSACZBQBNZDRQP-RMKNXTFCSA-N 494.379 4.321 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)cc1C 409355121 BTQJEBMCBNWMNZ-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1C 409366342 QKJXHBUYSLQZID-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB CCc1ccc(NC(SCCOc2ccc(C)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409369764 GDVJQMZYTNSZSS-UHFFFAOYSA-N 453.564 4.044 0 40 JIAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O 514287824 CNBULOAGFXSZJG-MBVBAJIOSA-N 471.594 4.120 0 40 JIAB biogenic,in-vitro CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cc(OC)ccc2[nH]c1=O 894981 OFBKDKDACKAJGG-UHFFFAOYSA-N 494.661 4.020 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)cc2c1 918166 LKNBHPQYIBGDMV-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)ccc1OC 1124097 JUPPLNBRFGPLHX-MHWRWJLKSA-N 495.782 4.259 0 40 JIAB Cc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C 1338846 XDDDEJVBKKXEGS-UHFFFAOYSA-N 476.537 4.308 0 40 JIAB C[C@@H](OC(=O)NC(=O)c1ccc(Cl)cc1)[C@@H](C)OC(=O)NC(=O)c1ccc(Cl)cc1 1805329 HBJFQHPGNSYLFC-VXGBXAGGSA-N 453.278 4.203 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(CC)CC3)c(Cl)c2)cc1 1858229 CCPDJENLJADMQL-UHFFFAOYSA-N 461.031 4.398 0 40 JIAB CC(C)C[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(C(C)C)cc1 2092015 YCDKZAIVFGSKQG-NWSQWKLXSA-N 464.610 4.154 0 40 JIAB biogenic O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)Nc1ccccc1 2496920 KZNSIFYZMAZMAZ-UHFFFAOYSA-N 474.405 4.374 0 40 JIAB COc1cc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)ccc1OC(F)F 3297544 XBTODAKQWQEATR-JTQLQIEISA-N 450.463 4.076 0 40 JIAB Cc1cc(C)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C)c1 3359787 RLBCLZGLOVBFEG-UHFFFAOYSA-N 477.582 4.399 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 3407620 DJBZOIAULMENHJ-QGZVFWFLSA-N 486.815 4.006 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccccc4)n3-c3ccccc3)nc2c1 3442148 ONPQNWIXVVNSBG-UHFFFAOYSA-N 469.526 4.250 0 40 JIAB CN1[C@H]2CC[C@@H]1[C@H]1N=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@]1(N1CCOCC1)C2 5519353 UCRXMODNWGXRKZ-DZOHQFGASA-N 463.426 4.175 0 40 JIAB COc1cc(CN2CCC(C(=O)NCC(C)(C)CN(C)C)CC2)ccc1OCc1ccccc1 6133867 VEZITLDUWWXDKG-UHFFFAOYSA-N 467.654 4.190 0 40 JIAB CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(-c2ccccc2)cs1 6552127 VFKFLFASTMJKHA-UHFFFAOYSA-N 477.575 4.131 0 40 JIAB aggregator COc1ccc(-c2cc(N[C@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc2OC)cc1 8720639 IUEHUSSSBYVSIB-QGZVFWFLSA-N 483.590 4.060 0 40 JIAB COc1ccccc1-n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccs1 8826446 XGLCZGMJCQRLLW-UHFFFAOYSA-N 478.555 4.310 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)cc1OC 8869768 QVUVJOWBFBTATC-SDNYCIMKSA-N 465.571 4.086 0 40 JIAB CC(C)(C)c1ccc(CN(C(=O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 8869954 TVNSVULADABKMK-HXUWFJFHSA-N 450.000 4.232 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)[nH]2)cc1 9192217 XWEMMCHMPBTJPN-UHFFFAOYSA-N 493.511 4.067 0 40 JIAB COc1ccccc1NC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238366 NWVJBDUNMPLQOS-LEWJYISDSA-N 461.522 4.491 0 40 JIAB CC(=O)N1CCC(C(=O)N(C[C@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)CC1 9255453 BRTUJXCACQBIRE-LJQANCHMSA-N 492.439 4.343 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1 9256117 GUBBIUADPCNNPW-SFHVURJKSA-N 487.622 4.242 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1 9431785 BVHPKTSLMSVTQO-UHFFFAOYSA-N 477.011 4.315 0 40 JIAB CCc1c(C)sc2nc(/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N3CCOCC3)[nH]c(=O)c12 9470718 GPQXFITYFVHSJE-OQKWZONESA-N 492.645 4.245 0 40 JIAB CCCCn1c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9512337 DAFXRSGBLNOTKZ-UHFFFAOYSA-N 482.635 4.234 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)N1CCN(c2ccccc2)CC1 9606629 ZQEHVYNWQOKKCS-WMZHIEFXSA-N 495.624 4.093 0 40 JIAB CSc1ccccc1NC(=O)CN(C)C(=O)COc1ccccc1C(=O)Nc1ccccc1 9643997 SMNGLSYDWPWBOG-UHFFFAOYSA-N 463.559 4.137 0 40 JIAB Cc1ccc(OCCOC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 9671817 PWWKNZAVVMLRKS-UHFFFAOYSA-N 472.390 4.325 0 40 JIAB C[C@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9672507 KBHQESGAYUSAOE-INIZCTEOSA-N 494.013 4.115 0 40 JIAB CCCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(Nc4ccc(C)cc4)nn3)CC2)cc1 9716389 UTWHEUWMUZWQKM-UHFFFAOYSA-N 481.622 4.218 0 40 JIAB COc1ccc(-c2cc3ncnc(N(C)Cc4c(C)nn([C@@H]5CCS(=O)(=O)C5)c4C)c3s2)cc1 9739193 UBWUDBXLVAAHBM-GOSISDBHSA-N 497.646 4.176 0 40 JIAB Cc1cccc2c1N(CC(=O)Nc1ccccc1)C(=O)[C@@]21SCC(=O)N1c1ccc(F)cc1 9753160 CDISIGNNAGPNFB-VWLOTQADSA-N 461.518 4.052 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)c2ccc(Cl)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1 9797265 VYMVPPFJESGMGZ-UHFFFAOYSA-N 478.980 4.358 0 40 JIAB CCNC(=O)NC(=O)[C@@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 9882020 PEWOAEWFWPOXTQ-QFIPXVFZSA-N 496.612 4.071 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)c1nnn2c1nc(N1CCCCCC1)c1sccc12 9909500 QKHPRPXFAVBIAP-UHFFFAOYSA-N 492.424 4.315 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nncn2C)cc1 10800459 KLUZCISXTIWEAH-QHCPKHFHSA-N 457.559 4.447 0 40 JIAB O=C(CSc1nnnn1CCc1cccs1)NCc1ccc(-c2ccc(Cl)cc2)o1 10858608 PSJAGTWHPHFLKK-UHFFFAOYSA-N 459.984 4.299 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(Oc4ccccc4)c3)CC2)cc1 11000922 UHOSEHITYMRSEC-UHFFFAOYSA-N 450.560 4.324 0 40 JIAB O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 11087329 PPHJMYYWQQXDQI-UHFFFAOYSA-N 466.463 4.095 0 40 JIAB CCCN1C(=S)N[C@@H](c2ccc(Br)c([N+](=O)[O-])c2)C(C(=O)Nc2cc(C)on2)=C1C 11202878 LKDLUNLEQBPKRE-KRWDZBQOSA-N 494.371 4.208 0 40 JIAB COc1cc(OC)c(N2C[C@H](C(=O)Nc3ccc(N4CCCC4=O)c(Cl)c3)CC2=O)cc1Cl 11249647 IIJOXFDPVLFAGM-CYBMUJFWSA-N 492.359 4.129 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc(-c2ccccc2C)n1C 12285147 HXURXHRXKSBGPW-UHFFFAOYSA-N 478.359 4.434 0 40 JIAB COc1cccc(N2CCN(C(=O)c3sc(-c4cc(OC)c(OC)c(OC)c4)nc3C)CC2)c1 12324824 KAQKHIJQFMYDDS-UHFFFAOYSA-N 483.590 4.115 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccccc3Cl)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 12437585 BVBDIQFEKMWKJX-PNHLSOANSA-N 497.960 4.450 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccccc1N1CCOCC1)CC2 12542048 IJOBYIGMIOPNKV-GDLZYMKVSA-N 487.600 4.127 0 40 JIAB O=C(CSc1nnc(NC2CCCCC2)s1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12566426 RONJRLUPNKHCOC-UHFFFAOYSA-N 495.696 4.188 0 40 JIAB Cc1nc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)n(C2CCCC2)c1C 12627675 PPLJUUFLBHDSEE-UHFFFAOYSA-N 471.048 4.250 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 12707839 DCQPCWVSYVVHRN-UHFFFAOYSA-N 454.958 4.320 0 40 JIAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(F)(F)F)n(-c2ccccc2C)n1 12778250 PGUWWOMHGXCCAO-UHFFFAOYSA-N 459.472 4.017 0 40 JIAB O=C(NC1CCC(C(F)(F)F)CC1)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12784336 MLYPITKIIRQKKA-UHFFFAOYSA-N 486.478 4.343 0 40 JIAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCc1cc(=O)n2cc(Cl)ccc2n1 13008972 FUFCNLSOAAJZLL-CQSZACIVSA-N 489.960 4.157 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc3ccccn23)cc1OC 13029989 CCJMKFNFLVSBCD-QGZVFWFLSA-N 479.587 4.278 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13031803 GCOPEPXRJJXDGI-GBXCKJPGSA-N 498.027 4.138 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 13038697 CUXIVTJICXINER-UHFFFAOYSA-N 491.613 4.067 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13064629 GOWTZPZJFOBFOU-LADGPHEKSA-N 464.614 4.206 0 40 JIAB CCOC(=O)CN(C(=O)COC(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 13075672 XFPMNDZWRWJPBR-UHFFFAOYSA-N 465.477 4.158 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCc4cccc(S(=O)(=O)N5CCOCC5)c4)o3)cc2C1 13116232 DIBXOZWHADMWKY-HNNXBMFYSA-N 491.660 4.236 0 40 JIAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1 13499323 KSNFBSWIWUFIDQ-HSZRJFAPSA-N 480.613 4.062 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506965 PXYDEERHPPXVKB-XMMPIXPASA-N 481.499 4.121 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)ccc1OCc1ccccc1Cl 13567333 OCQRWZSEJXDFHR-AWEZNQCLSA-N 457.939 4.207 0 40 JIAB C[C@H](C(=O)NCCCc1ccccc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 13669213 LCIPEHSEUIHHEY-HXUWFJFHSA-N 452.576 4.382 0 40 JIAB O=C(Nc1cc2c(cc1[C@@H](O)c1ccccc1)OCCO2)c1ccccc1I 13946015 GQXIWXSDYAOAQX-NRFANRHFSA-N 487.293 4.396 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)NC1CCCCC1 13955851 GZGWXLJNVRKEEW-UHFFFAOYSA-N 469.533 4.039 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CN2CCC(C(=O)c3ccccc3)CC2)cc1 14020400 VMIDVTCUPUSSPC-UHFFFAOYSA-N 499.611 4.201 0 40 JIAB O=C(NCCc1ccc(F)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 14241869 VVEIVBWKRHTIGW-UHFFFAOYSA-N 450.894 4.392 0 40 JIAB CCOc1ccc(C(C)C)cc1S(=O)(=O)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O 17315608 CONRGRXVGZWCLI-UHFFFAOYSA-N 475.998 4.064 0 40 JIAB O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3 19926535 USXVVMGRBSKLRD-UHFFFAOYSA-N 486.018 4.170 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccc(CN2CCOCC2)cc1 19938186 VRUPBUVZLPMGLT-XBXARRHUSA-N 450.391 4.352 0 40 JIAB aggregator Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)cc1 19991272 QGCCYVJREXGNSM-LJAQVGFWSA-N 478.596 4.463 0 40 JIAB COc1cccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)c1 20015050 CTISMLKUWPMNIC-DEOSSOPVSA-N 494.613 4.401 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 20023939 ZGKBMWBDGOEKON-HXUWFJFHSA-N 466.603 4.026 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 20036274 CICMKNNDYJEHTR-HYARGMPZSA-N 459.477 4.245 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Oc2ccc(Cl)cc21 20456810 GROYCRPDYJZQDO-HNNXBMFYSA-N 469.268 4.178 0 40 JIAB O=C(COc1ccccc1)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577658 XPPLWRRHKOCCSQ-UHFFFAOYSA-N 455.514 4.413 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)OC(=O)[C@@H]3CCCC[C@@H]3C(=O)N3CCc4ccccc43)ccc21 21760768 OADMKPYFTQUWEV-GKVQRAMASA-N 488.584 4.106 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)ccc1C 22052418 WJYDMAPJBIDHFS-HXUWFJFHSA-N 472.607 4.014 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c1 22673050 ZERLAXQNOJDNHW-IBGZPJMESA-N 463.607 4.244 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(C3CCCCC3)CC2)cc1 22929399 VLTCVGABAUANGJ-XMMPIXPASA-N 452.553 4.039 0 40 JIAB Cc1sc2nc(CSc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)[nH]c(=O)c2c1C 23968448 DTPQKULZXIXTAQ-ZDUSSCGKSA-N 459.622 4.393 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610837 XMNOIXUSDGTFCQ-KRWDZBQOSA-N 492.041 4.049 0 40 JIAB O=C(c1cc(Br)ccc1O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1 30126136 YPJBUVVAJHFUPY-UHFFFAOYSA-N 459.262 4.011 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3)N(c3ccc(Cl)cc3)[C@H]2C1 32640854 AYEIAWACKVXZAM-IRXDYDNUSA-N 471.829 4.378 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(Cc3nc(-c4ccc(F)cc4)no3)C2=O)cc1C 32736685 POLQNKSELTWVSM-SANMLTNESA-N 456.477 4.488 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnn(-c2ccc(Br)cc2)c1C 32909340 MXHHCRMZPRTASD-UHFFFAOYSA-N 456.340 4.377 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290544 DXSVBCFYBMNZQI-NRFANRHFSA-N 469.589 4.373 0 40 JIAB CC(C)(C)OC(=O)N1CCC(NC(=O)C2CCN(c3cc(Oc4ccccc4)ncn3)CC2)CC1 33311967 RONLGYUAOGXKQV-UHFFFAOYSA-N 481.597 4.001 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 33687911 TVUOSMIYKVFJAD-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)nc1O 35377963 HIMMXHBZMIYKHY-GFCCVEGCSA-N 457.943 4.365 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)cc1 35425324 LXHFTISNPCHTOQ-UHFFFAOYSA-N 453.502 4.400 0 40 JIAB Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)c1ccc2c(c1)CCN2S(C)(=O)=O 36398228 HBSHHBQCRQSISI-UHFFFAOYSA-N 464.547 4.213 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1cccc(Cl)c1Cl 36408810 MKJJUURQMUATBA-UONOGXRCSA-N 463.365 4.016 0 40 JIAB C[C@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N(C)Cc1nc2ccccc2c(=O)[nH]1 36447681 FCZHZBFSGXBYTO-OPAMFIHVSA-N 489.963 4.368 0 40 JIAB O=C(Nc1cccc(OCCn2cccn2)c1)c1cn(-c2ccccc2)nc1-c1cccnc1 40135158 KCONZXMECYWTQX-UHFFFAOYSA-N 450.502 4.462 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccccc4Cl)c3)cc(=O)n2o1 41089564 HXXGIAUUQOQWSJ-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(Cc1ccc(OC)cc1)C3 54278216 NRRVOIJHTBYACH-UHFFFAOYSA-N 451.519 4.266 0 40 JIAB COc1ccccc1NC(=O)c1cc(-c2ccc(F)cc2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 57309085 JUFHLXHXXCZNJN-GOSISDBHSA-N 494.548 4.166 0 40 JIAB COC(=O)C[C@@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(C)cc1 58061774 GOFHUUPLFRODSJ-CRAIPNDOSA-N 466.481 4.237 0 40 JIAB CCCNC(=O)CN1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 62686702 SUCXYHCAAOPYHR-UHFFFAOYSA-N 481.691 4.121 0 40 JIAB COC(=O)CCCNC(=O)/C=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1 62715013 LESZZTAVBRQRNB-ZHACJKMWSA-N 462.340 4.119 0 40 JIAB Cc1ccc(-c2noc(-c3oc4ccc(S(=O)(=O)N5CCOCC5)cc4c3C)n2)cc1C 64948521 RHPAJKNUHRQHPK-UHFFFAOYSA-N 453.520 4.096 0 40 JIAB O=C(c1cnc2ccc(F)cc2c1N1CCN(Cc2ccc3c(c2)OCO3)CC1)N1CCCCC1 67288139 CJAHFVJIXMSSJR-UHFFFAOYSA-N 476.552 4.051 0 40 JIAB CCc1ccc(C(=O)OCc2sc(-c3ccccc3)nc2C)cc1S(=O)(=O)N1CCOCC1 69349376 KELUYZGCQKYFNY-UHFFFAOYSA-N 486.615 4.059 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCC3(c4cccc(F)c4)CCOCC3)CCCC2)c1 70038034 CVFWNHSFOOBYFG-UHFFFAOYSA-N 473.610 4.394 0 40 JIAB CCOC(=O)[C@H]1CCc2sc(NC(=O)CN(C)c3nc4c(C(F)(F)F)cccc4s3)nc21 77196832 YJNALJQUCMCTAN-JTQLQIEISA-N 484.525 4.439 0 40 JIAB CC[C@H](C)NC(=O)c1cnn2c1N[C@@H](c1cc(OC)c(OC)c(OC)c1)C[C@H]2C(F)(F)F 85606381 GINCKGZIJXUHEG-KHIZAZIESA-N 456.465 4.098 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12 100763618 SKUGZRGAYUSNFO-BGYRXZFFSA-N 463.530 4.078 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 101189595 RLLATCQUOYEQMG-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB Cc1ccc(N2C(=O)NC(=O)/C(=C(\NCc3ccco3)Nc3ccc(Cl)cc3)C2=O)c(C)c1 101378217 AICHHGPZPQBSKR-MRCUWXFGSA-N 464.909 4.246 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccccc2)C1 103394459 YKSKAILDKVYDEU-AEFFLSMTSA-N 450.988 4.017 0 40 JIAB CCOC(=O)C1(C(=O)OCC)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 218386040 JTLYVVFFNIZCHX-ROUUACIJSA-N 471.358 4.046 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 222740712 GTFICPDTPDOTQF-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB C[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223561920 DXTOWVHVQWFFGF-HNNXBMFYSA-N 481.401 4.496 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1C 223975350 ZAPCLQFSSSWPRX-SFHVURJKSA-N 461.400 4.388 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2cc(C)ccc2C)cc1)S(C)(=O)=O 224039296 BGUYNLBPBWRPEK-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224174110 ADPJQPMJPFTUMS-CQSZACIVSA-N 478.920 4.017 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCc3cccc(CN4CCCC4)c3)cc2)S(C)(=O)=O)c1 224612056 DOCFUSAQLYJOOY-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)ccc21 225088401 FHNRBWNJIWFRMI-UHFFFAOYSA-N 481.599 4.469 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 225870917 WTOYYJCSFPLEJM-MRXNPFEDSA-N 486.977 4.373 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2c(C)cc(Br)cc2CC)ccc1OC 226045906 NKWVVWXAUMRVEX-UHFFFAOYSA-N 469.401 4.269 0 40 JIAB O=C(c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)N1CCCC[C@@H]1c1cccnc1 247956525 VQMMBSZDOYVTJX-RBBKRZOGSA-N 485.009 4.326 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)N(CC(=O)O)c4ccccc4)CC[C@H]3O[C@@H]21 257237524 HGXMRWUOQQIZEI-FVXYUFHJSA-N 478.589 4.052 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccc(OCC(=O)O)cc4)[C@@H]3C[C@H]21 257269457 MPZUAQAOAUSMJP-RKONGDRVSA-N 453.535 4.137 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCCN3C(=O)c3cncc(-c4cncnc4)c3)n2)cc1 257327847 XDADVXDRDZPMGQ-HSZRJFAPSA-N 468.517 4.415 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408603562 BQLFYVTUPUXPLH-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB COC(=O)[C@@H]1NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 409190632 UBTYKYQGQKWCPU-FDFHNCONSA-N 495.362 4.188 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1F 409341103 CPIJACIUADVZIR-VAWYXSNFSA-N 473.961 4.151 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cc3cccc4c3n(c1=O)CC4)c1cn(CC(C)C)c3cccc(c13)N2 524731849 MNKBORWSWSSHKC-VWLOTQADSA-N 492.579 4.369 0 40 JIAB biogenic COc1cc2c(cc1OC)[C@@H](NC(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CC2 524732055 VNTVYTLWGUHXPC-CUNXSJBXSA-N 497.551 4.012 0 40 JIAB biogenic CCn1cc(-c2cc(C(=O)N3CCC[C@H]4[C@@H]3CCCCCOc3ccccc3C(=O)N4C)on2)cn1 585262192 WAPKAAWEGFFOTN-GOTSBHOMSA-N 491.592 4.256 0 40 JIAB CN1CCCCN(S(=O)(=O)c2c(F)cccc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643550947 MCPAILXDPOYGEC-IRLDBZIGSA-N 478.561 4.212 0 40 JIAB CCCc1ccc(N[C@H]2CC[C@@H](C(=O)NS(=O)(=O)c3ccccc3C(F)(F)F)CC[C@@H]2O)cc1 2037873344 BWHVUPWREAIJCE-QMMLZNLJSA-N 498.567 4.495 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCC[C@@H](C)C3)cc2c1 1224758 PCEXAIGTHGXQNR-HXOBKFHXSA-N 450.587 4.240 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccc(OC)cc3)=CC(=O)N2[C@H]1c1ccc(F)cc1 1442387 HQUNPMPZFYDCGQ-QFIPXVFZSA-N 495.532 4.180 0 40 JIAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2cccc(O)c2)cc1OC 2154017 FRHXTZLPBVCQPS-XMMPIXPASA-N 457.482 4.304 0 40 JIAB biogenic COc1ccc(C(=O)c2cn(Cc3cccc(OC)c3)c3cc(OC)c(OC)cc3c2=O)cc1 2691264 IVCDZYJUMPHONB-UHFFFAOYSA-N 459.498 4.315 0 40 JIAB CCn1cc(CN(C)C(=O)[C@@H](C)n2nc(C(F)(F)F)c(Br)c2C2CC2)c(C)n1 2777738 NSLPSHTZXYEKAS-LLVKDONJSA-N 462.314 4.286 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1cccs1 2967746 QARLOIMJZNSWEU-HXUWFJFHSA-N 478.574 4.486 0 40 JIAB O=C(Nc1cccc(Br)c1)C(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 3015422 MOHOBMHRHZBYLY-UHFFFAOYSA-N 468.351 4.238 0 40 JIAB Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)c1 3265955 ZAVWPBUZYIDYDD-UHFFFAOYSA-N 476.913 4.384 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)NC(c1ccccc1)c1ccccc1 3300792 ZSQQPEURDCVGPV-UHFFFAOYSA-N 455.514 4.334 0 40 JIAB O=C(Nc1nc2c(s1)CCCC2)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3350096 YXMJNHXQXMDJRK-UHFFFAOYSA-N 453.589 4.416 0 40 JIAB aggregator C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccccc2OC(F)F)C1=O 3352046 RPYFYUKMZBDHOQ-LJQANCHMSA-N 458.248 4.001 0 40 JIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@@H]1CS[C@]2(c3ccc(F)cc3)CCC(=O)N12 3377991 XUDIBKLJLGKZCZ-LVXARBLLSA-N 479.529 4.055 0 40 JIAB O=C(Cc1ccccc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1 3654237 CXKIKNGQLCMVPU-UHFFFAOYSA-N 459.932 4.473 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)C(=S)NCc1ccccc1)OCO3 6446575 FDVODYXZNNIJJN-UHFFFAOYSA-N 475.545 4.473 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)sc2c1CCC2 6474523 IOGFQPZDBHRFGN-UHFFFAOYSA-N 475.599 4.314 0 40 JIAB CSc1nsc(SCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)n1 8814352 QFINDYLOWQVCOD-UHFFFAOYSA-N 466.635 4.100 0 40 JIAB COc1cc(CSc2nc(CC(=O)Nc3ccc4c(c3)OCCO4)cs2)cc(OC)c1 8853754 TYNNQYMGQXLEME-UHFFFAOYSA-N 458.561 4.405 0 40 JIAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 8877137 IAGAMKNGZRIHJO-MSOLQXFVSA-N 486.568 4.495 0 40 JIAB biogenic CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 8984556 QYIUMMOFJLBPAC-SFQUDFHCSA-N 465.600 4.034 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccs1 9139707 XAXGMQSGQRQKPZ-UHFFFAOYSA-N 477.571 4.082 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2 9295022 JJMSQPZPGFOYHL-UXHICEINSA-N 473.986 4.299 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(S(=O)(=O)Cc3ccccc3F)s2)c1 9305647 KMPWNOUUDHMPNS-UHFFFAOYSA-N 463.556 4.100 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(Br)c(Br)s1 9493304 MLLLEWGQVNEWLG-CYBMUJFWSA-N 486.185 4.269 0 40 JIAB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3cc(Cl)ccc3-n3cncn3)cc2)cc1 9549511 HUCILPXBLTWEEO-UHFFFAOYSA-N 476.924 4.232 0 40 JIAB CC(=O)c1ccccc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 9881299 WBTFWHSWEJMYPG-UHFFFAOYSA-N 467.570 4.326 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 10109531 BTLZRIIUPOMJGI-RBJSKKJNSA-N 471.557 4.369 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 10356965 YOCUONPROFUOHR-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB CN(C)C(=O)CSc1ccccc1C(=O)Nc1ccc(-c2csc(N3CCOCC3)n2)cc1 10660471 ADVAQALITLVAOQ-UHFFFAOYSA-N 482.631 4.079 0 40 JIAB CC(C)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)cc1 10856952 SOXKORXMGOQUFK-HSZRJFAPSA-N 493.025 4.025 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12713167 QZQYYSGEIHYOFB-VWLOTQADSA-N 475.618 4.425 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)/C=C/c2c(C)nn3c(C(F)(F)F)ccnc23)c1 12754125 LPLVZONGEVSOCT-KOEDOTQGSA-N 460.456 4.451 0 40 JIAB C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C[C@H](C)O1 12775136 MANZKMRXFUFVHF-STQMWFEESA-N 476.904 4.409 0 40 JIAB COc1ccccc1CNC(=O)CCN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 12787694 SRQNASOKUAOGEB-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)CN1CCN(c2ccccc2)CC1 13056342 YLORJCMDMJJDIK-UHFFFAOYSA-N 467.566 4.492 0 40 JIAB Cc1ccc(NC(=O)C2CCN(C(=O)CSc3nnc4cc(C)c5ccccc5n34)CC2)cc1 13097269 DBMQEXXOVNBANK-UHFFFAOYSA-N 473.602 4.469 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc(SC(F)(F)F)cc1 13099398 NQXYLBNAKZWHRH-CYBMUJFWSA-N 451.470 4.134 0 40 JIAB CC(C)CN(C(=O)CSc1nnc(-c2ccccc2)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 13109923 RHKBXHUQYWRHGU-LJQANCHMSA-N 469.632 4.061 0 40 JIAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 13118051 YENPTTXMNKHZCS-GOSISDBHSA-N 481.599 4.388 0 40 JIAB O=C(CCc1nc(-c2ccccc2)no1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 13164139 XWNLEGYGSZKTAP-UHFFFAOYSA-N 466.494 4.248 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 13498714 JMIVVHXXIZMIFS-JTHBVZDNSA-N 482.629 4.047 0 40 JIAB O=C(CN(c1cccc(Cl)c1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13631806 AERDXNGHBMARHI-UHFFFAOYSA-N 484.449 4.181 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1C 13670908 QKTPNESSKCFGOO-UHFFFAOYSA-N 496.585 4.155 0 40 JIAB COc1ccc(C)cc1N1C[C@@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1=O 13988368 XEXBINYDEYTTJL-ZWKOTPCHSA-N 465.575 4.178 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1S(=O)(=O)N(C)C 14095004 FRLHYOQPTULANU-UHFFFAOYSA-N 465.531 4.314 0 40 JIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccccc1I 14291294 VQQWKCYYVAOGCL-UHFFFAOYSA-N 491.314 4.027 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 14932906 WNNWBJUHAVGYDD-UHFFFAOYSA-N 478.508 4.182 0 40 JIAB O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)OCc1ccc(C(=O)Oc2ccccc2)cc1 16293754 UEQCILIRKDRBAH-UHFFFAOYSA-N 494.352 4.234 0 40 JIAB O=C(Nc1ccc(CN2CCOCC2)cc1)c1cc(I)ccc1Cl 16401463 APABEGNXCQUZRN-UHFFFAOYSA-N 456.711 4.029 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCc1nnc(-c2ccc(OC)c(OC)c2)o1 19929421 MCQYJVJHLHSOFS-UHFFFAOYSA-N 497.577 4.266 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1C 20009526 YJBGQEVUSMZJRN-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccccc2)cc1OC 20108894 VVZBYDYOFDWZHK-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 20110832 REEPZULIZZJQTA-UHFFFAOYSA-N 496.988 4.145 0 40 JIAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC)cc3s2)c1 20412442 YMYYISCPTKQCLG-UHFFFAOYSA-N 459.549 4.007 0 40 JIAB C[C@H](C(=O)NC1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466832 ISDWLGPFNGHFKZ-UOIVBLOGSA-N 454.655 4.232 0 40 JIAB biogenic,in-vitro O=C(COc1ccc(NC(=O)[C@@H]2[C@@H]3C[C@@H]4OC(=O)[C@H]2[C@@H]4C3)cc1)c1ccc(Cl)cc1Cl 20478494 WAKABEMOIVMCDC-HGOSHAJLSA-N 460.313 4.391 0 40 JIAB CCn1ncc(Cn2nc(C)c(NC(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)c2C)c1C 20617221 TUAHYIXNBOTPJC-UHFFFAOYSA-N 465.505 4.292 0 40 JIAB CCOc1ccc(NC(=O)[C@H](CC)Sc2nnc(-c3cc(C)ccc3NC(C)=O)c(O)n2)cc1 21882647 DUBUTQWGYZEHTD-FQEVSTJZSA-N 481.578 4.419 0 40 JIAB COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(C(C)C)cc3)n2)cc1OC 22257075 VUEXJCHJQNZXEN-UHFFFAOYSA-N 459.568 4.477 0 40 JIAB O=C(CN1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1ccccc1Br 22834246 ISFNJQZAVGCZAZ-UHFFFAOYSA-N 471.424 4.329 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccc4cc(C)cnc34)CC2)cc1 23698679 YIXBNMSLHBLVPP-XMMPIXPASA-N 493.629 4.316 0 40 JIAB COCCNC(=O)C1CCN(C(=O)c2cc3c(C)nn(-c4cccc(C(F)(F)F)c4)c3s2)CC1 23888987 WRVSBSGVLVZIPY-UHFFFAOYSA-N 494.539 4.029 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2ccc(Oc3ccccc3)cc2)NC(=O)N[C@H]1c1ccco1 24013947 RWZRPCIHTOUZDN-QFIPXVFZSA-N 462.458 4.100 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4ccnc4)nc3)[C@@H]2c2ccccc2OC)cc1 24749869 LGXXHVAHQPYIKO-HOFKKMOUSA-N 497.555 4.408 0 40 JIAB CN(C)[C@H](CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1Cl 24975118 AFBJYAFFXIOOAS-QGZVFWFLSA-N 491.082 4.169 0 40 JIAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cccc(I)c1 27500300 WXYABLTULJEQBW-ZSOIEALJSA-N 454.061 4.398 0 40 JIAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3ccc(Br)cc3o2)N2CCOCC2)cc1 28291767 GOQCMHKMHHBYTD-OAQYLSRUSA-N 499.405 4.482 0 40 JIAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 30753172 SZGREZUIWLLTJH-UHFFFAOYSA-N 485.433 4.202 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30857781 JBDBNYIAZGECPT-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 30870788 WQOVJCLDHOVVHO-FQEVSTJZSA-N 452.576 4.217 0 40 JIAB COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1Cl 32126818 GAQKLLVPYBDKHO-UHFFFAOYSA-N 495.948 4.246 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40283138 AOVSZTMCTTVZAV-WOJBJXKFSA-N 466.563 4.228 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Br)cc3)[nH]n2)CC1 44838492 SOINQKAFWFVTBG-UHFFFAOYSA-N 455.356 4.200 0 40 JIAB CCN(C(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)c1cccc(C)c1 57491378 SYKHAYQIGGVGKW-UHFFFAOYSA-N 453.951 4.229 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Cl)c3C)c2=O)c1 57492648 BXTNMKWWPZTJTI-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB C[C@H](NC(=O)c1ccc(CNC(=O)c2cccs2)cc1)c1cc(F)ccc1N1CCN(C)CC1 62588327 VHENCGQXGJGONX-SFHVURJKSA-N 480.609 4.060 0 40 JIAB COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)c1 95532168 SSNXMHKINVJEPO-OAQYLSRUSA-N 467.909 4.448 0 40 JIAB COc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)c(OC)c1 100806516 PSEUJIAEAQSKEJ-IBGZPJMESA-N 471.355 4.039 0 40 JIAB COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)C)cc(OC)c1OC 103079890 OQLBKIGXVIXIAX-AQTBWJFISA-N 490.556 4.383 0 40 JIAB COc1cccc([C@@H]2[C@@H](Oc3ccc(C(F)(F)F)cc3)C(=O)N2C[C@H]2CCCO2)c1OC 106129147 RIZFCXMDVGFJGB-OZOXKJRCSA-N 451.441 4.233 0 40 JIAB CCCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC 106770043 AWWPUZXRPFZCRK-ATVHPVEESA-N 497.411 4.295 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)NCCSCc1cccc(Cl)c1 223094248 PWFRSGHQPSJOOE-UHFFFAOYSA-N 450.807 4.323 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1C 223792085 XWNJELHSUSOQKS-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1COc1ccccc1OC 224245370 ZKJLWUBDTBUZLH-UHFFFAOYSA-N 450.510 4.384 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224703691 PPSTXELNNWXJPO-KRWDZBQOSA-N 489.410 4.313 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2cccc(Br)c2)s1)c1ccccc1Cl 225229890 ADFLAXXBEXJYNK-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2(c3ccccc3)CCOCC2)cc1OC 225564586 GGRMQMNMESOXLC-UHFFFAOYSA-N 488.584 4.363 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 225871452 FZUPXBAXLCPDFS-UHFFFAOYSA-N 462.622 4.019 0 40 JIAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccc(F)cc2F)CC1)N1CCOCC1 257220908 DMSWXKJLSCMPDO-UHFFFAOYSA-N 492.950 4.169 0 40 JIAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2CCC[C@@H](Cc3cccc(C)n3)C2)CC1 257274515 NLJREZXCWAYPFX-QHCPKHFHSA-N 451.586 4.182 0 40 JIAB COc1ccccc1-c1cccc([C@@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)n1 257290603 QDOFPBNCQRVSSW-OAQYLSRUSA-N 458.562 4.009 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC(COc3ccccc3)(CC(=O)N3CCCCC3)CC2)n(C)n1 257331148 XRPJQZCSFDUSSI-UHFFFAOYSA-N 480.653 4.323 0 40 JIAB COc1cccc(N(CCCC(=O)N[C@H](c2ccccc2)c2cccc(C)c2)S(C)(=O)=O)c1 260846705 YDUPJJMADTZXHC-AREMUKBSSA-N 466.603 4.456 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Br)ccc21 408572937 AQDOTVKOYMNGCU-OAHLLOKOSA-N 485.382 4.258 0 40 JIAB COc1cccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(F)cc3)cc3cc(Cl)ccc32)c1 408579498 NYSPBMXGNAXPBU-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)C(C)C)cc1 408596110 OOQPZMOQLBRXGY-OAQYLSRUSA-N 485.585 4.129 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc(OC)c(OC)c3)ccc21 408598019 YVSGNSKGLCHAAS-MRXNPFEDSA-N 481.574 4.137 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@H]12 408623656 RLCIGJGYYUBHJG-GSMJDOOGSA-N 479.532 4.392 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c(C)c1 408651504 CMLAOUIKZVXRKL-SFHVURJKSA-N 454.482 4.063 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660090 LGWQFXIOXVBXCJ-CEMLEFRQSA-N 474.557 4.250 0 40 JIAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1 408665161 UZFULPJLBUENIO-UHFFFAOYSA-N 481.730 4.206 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408673647 XILTZHCICVKIBV-MISYRCLQSA-N 492.959 4.371 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@H]2C1 408673724 XSXSUCYBKGKMTO-VDGAXYAQSA-N 478.932 4.144 0 40 JIAB O=c1/c(=C/c2ccc3c(c2)OCO3)sc2n1[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 408757177 VJDCYQJXNSDOKB-LMSRTUJASA-N 464.546 4.047 0 40 JIAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3ccc(Br)cc23)C1=O 409139457 AKMPMLBOCZKBPB-ZDLGFXPLSA-N 494.411 4.003 0 40 JIAB Cc1nc(S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)O)n[nH]1 409189129 DCPLFOVESXGIMN-MFOYZWKCSA-N 490.335 4.371 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)c(Br)cc1O 409224673 LFFXVSYXZDKWLB-NVMNQCDNSA-N 462.321 4.473 0 40 JIAB O=C(Oc1ccc(-c2nc(=O)c3ccccc3[nH]2)cc1)c1ccccc1I 409252605 CPAFWXLLDRWMKC-UHFFFAOYSA-N 468.250 4.414 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Cl)c1O 409255589 ZAFHQVLEHRVOBP-OVCLIPMQSA-N 453.303 4.383 0 40 JIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409354840 BMCFWTWGYURJTE-NIZGNDASSA-N 450.560 4.485 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 409380524 GAHFUWCFGXRQIA-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1ccc(-c2cccc(C(=O)N3CCC4(CC3)C[C@@H](N(C)C(C)=O)CCO4)c2C)cc1 585294335 YXIGWYTVTLSGME-QFIPXVFZSA-N 450.579 4.303 0 40 JIAB O=S(=O)(Nc1ccccc1)c1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 615946641 BGBFKQCDUNJXQZ-UHFFFAOYSA-N 456.467 4.307 0 40 JIAB COc1ccc(C2(C(=O)N3CC[C@@]4(CN(Cc5ccc(F)cc5)C(=O)O4)C3)CCCC2)cc1 1848352710 PGNWCELLODNRFT-VWLOTQADSA-N 452.526 4.270 0 40 JIAB CS(=O)(=O)c1ccc2sc(NC(=O)N[C@]3(C(F)(F)F)Oc4ccc(Cl)cc4O3)nc2c1 646277 CXTICXFESWWHOX-QGZVFWFLSA-N 493.872 4.162 0 40 JIAB COc1ccc(CCNC(=S)N2CCC[C@@H](c3nc4cc(C)c(C)cc4[nH]3)C2)cc1OC 1350161 VLSSRAMRRYDBKQ-LJQANCHMSA-N 452.624 4.494 0 40 JIAB COC(=O)c1ccc([C@H]2[C@@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1444325 NJTVDSRJSONYRA-IZZNHLLZSA-N 491.540 4.073 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)n1-c1ccccc1)SCC2 2719723 BWCCKFSBOULIHZ-UHFFFAOYSA-N 459.980 4.274 0 40 JIAB COCCNC(=O)c1ccc(-n2c(SCc3ccccc3F)nc3ccccc3c2=O)cc1 3052188 XRFVRNPASSERGP-UHFFFAOYSA-N 463.534 4.193 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 3475758 DWIUJDVRDFGXLC-IBGZPJMESA-N 483.524 4.438 0 40 JIAB O=C(O)CCn1c2ccc(I)cc2c2cc(I)ccc21 6143203 XJSUQHRPTFXKBB-UHFFFAOYSA-N 491.066 4.478 0 40 JIAB COc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)c(OC)c1 6244746 CEFZJBMWXRRORJ-UHFFFAOYSA-N 482.650 4.313 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@H](C)CC4 6599992 XOIQMRKANCMQFU-CYBMUJFWSA-N 481.603 4.371 0 40 JIAB CCc1cccc(CC)c1NC(=O)CSc1nc2sc3c(c2c(=O)n1CCOC)CCC3 6860446 VDABQVZTVLBBHA-UHFFFAOYSA-N 471.648 4.449 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)N2CCCc3ccccc32)cc1 8777268 OIOCUVXMXLOPDD-SFHVURJKSA-N 494.569 4.021 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)COc2c(Cl)cc(Cl)c3ccc(C)nc23)c1 9119351 XJIHFDSCIAVBHB-UHFFFAOYSA-N 479.316 4.428 0 40 JIAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9125238 VZABHCBHCRIQQV-AREMUKBSSA-N 459.502 4.283 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc2c1 9127043 RABTWAXEOKKMKO-UHFFFAOYSA-N 479.583 4.289 0 40 JIAB CCOc1ccc(N[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(CC)CC 9221284 VCCUZNKKNKUDGX-OAHLLOKOSA-N 453.992 4.208 0 40 JIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)Nc3ccn(C)n3)c2)cc1 9254924 YSXMHTMOFJZQBY-UHFFFAOYSA-N 476.558 4.077 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 9262419 RNWQQUYHJPNURM-BJKOFHAPSA-N 471.513 4.066 0 40 JIAB COc1ccc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 9355910 OPZZYPJNCLRRAK-UHFFFAOYSA-N 469.541 4.469 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1 9665258 AHOHBFJVIKVZBD-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)CC1 9763178 IQFRRLPVWIZLNS-UHFFFAOYSA-N 450.322 4.160 0 40 JIAB CCNC(=O)NC(=O)[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1 9882019 PEWOAEWFWPOXTQ-JOCHJYFZSA-N 496.612 4.071 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@@H]1c1ccccc1 9956121 WGRSKZZAQFWSAG-HXUWFJFHSA-N 466.525 4.470 0 40 JIAB C[C@H]1C[C@@H](N(C(=O)CSc2nnnn2C)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383945 RCQKFQCGYKFPPF-LAUBAEHRSA-N 488.573 4.109 0 40 JIAB Cc1cccc2c(=O)n(CCCC(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cnc12 10441123 SFFKOLMIYDRTFI-UHFFFAOYSA-N 469.567 4.407 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 10542389 VNJHWIAVTJJGNE-UHFFFAOYSA-N 483.417 4.382 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(c2ccccc2OC)CC1 12524974 HJRJQPMGYCBSHQ-UHFFFAOYSA-N 483.590 4.263 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCn4c3nc3ccccc34)cc2)cc1 12754316 MSQIWXYJJYEFAD-UHFFFAOYSA-N 488.613 4.473 0 40 JIAB CCCCNS(=O)(=O)c1cccc(NC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)c1 12754593 AOHQIRIBFHTHRE-UHFFFAOYSA-N 456.564 4.060 0 40 JIAB O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCc1ccc(OC(F)(F)F)cc1 12777059 SFCOGOPNVCXVHY-UHFFFAOYSA-N 451.470 4.011 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)c(C)c1 12789496 PLVFBLYHQSFNTF-LJQANCHMSA-N 451.386 4.248 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1CCC(=O)O)C(=O)N[C@H]1CCCc2ccccc21 12815002 ZIXDUPYBBMXLQW-PBHICJAKSA-N 456.593 4.156 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNS(=O)(=O)c1cc(Br)ccc1Br 12918599 FEQJTOOKYRNIMW-UHFFFAOYSA-N 499.228 4.493 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)[C@H](C)OC(=O)[C@@]23CCC(=O)N2c2ccccc2S3)cc1 12925347 PWWXLVAHPNLBLO-OWJWWREXSA-N 452.532 4.169 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C(C)C)cc1)N(CCOC)C(=O)Cn1nnc2ccccc21 13023998 OQIQZSQZGYCRKV-VWLOTQADSA-N 479.625 4.076 0 40 JIAB Cc1cccc(NC(=O)CNc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)c1C 13068744 RXVBQJVVLSXMDG-UHFFFAOYSA-N 459.612 4.316 0 40 JIAB Cc1cccc(C)c1NC(=O)C1CCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)CC1 13085909 MUNFEAAEKMCHQB-UHFFFAOYSA-N 454.578 4.495 0 40 JIAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccccc1C 13501879 ZWMGZKAAGPDIQE-DEOSSOPVSA-N 494.617 4.016 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)C1 13580783 GKTYWBIGEMLYRV-HSZRJFAPSA-N 496.604 4.464 0 40 JIAB Cc1c(CCC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13628809 ANFULSYONKZELO-KRWDZBQOSA-N 481.501 4.013 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 13647463 RNTKHUWGJAVJNB-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccccc2)cc1 13855774 BIRGIHVRXMELBA-UHFFFAOYSA-N 460.502 4.193 0 40 JIAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc4c(c3)OCO4)sc2c1 15084872 LUELBQYNMNYNEP-FQEVSTJZSA-N 466.544 4.302 0 40 JIAB O=C(Nc1ccc(Br)cc1Br)[C@H]1CC(=O)N(Cc2ccccc2)C1 15940656 COJPVALZWYTQTF-ZDUSSCGKSA-N 452.146 4.199 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCCc1nc2ccccc2c(=O)[nH]1 17974206 YPVQUEKFHUIFTR-UHFFFAOYSA-N 480.874 4.015 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)O[C@H](C)c3nc4ccccc4c(=O)[nH]3)cc2)cc1 18268831 GRJLZZUUZODPAF-MRXNPFEDSA-N 493.541 4.041 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(O)c1 19820617 YJGYXOPDFDYNMM-BJKOFHAPSA-N 455.514 4.100 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868265 OZUIWYMIISASAC-UHFFFAOYSA-N 492.041 4.050 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccccc2OC)cc1)S(=O)(=O)c1ccccc1 19937962 LJESFKWRBWSYSV-LJQANCHMSA-N 468.575 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(F)ccc2C)cc1C 20014537 MHBSMOFMOIZPCU-UHFFFAOYSA-N 470.566 4.323 0 40 JIAB Cc1ccccc1[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 20108966 QVMRIMDXJIDYCE-XMMPIXPASA-N 485.005 4.189 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 20486072 PLCHPZZBNLLAGP-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)Cc2ccccc2)cc1C 22536137 OSROAJXKRCROLC-LJQANCHMSA-N 470.566 4.211 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)O)cc1 22746052 DVJMCUUDAGHRQT-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB Cc1c(Cl)ccc2sc(N(CCCN3CCOCC3)C(=O)[C@@H]3COc4ccccc4O3)nc12 22997949 UXWGHMUVPVVRDY-FQEVSTJZSA-N 488.009 4.153 0 40 JIAB COc1ccc([C@H](CNC(=O)c2c(-n3cccc3)sc3c2CCSC3)N2CCOCC2)cc1 23989897 VADDRLNIPHEWLU-NRFANRHFSA-N 483.659 4.140 0 40 JIAB O[C@H](CN1CCN(c2nccs2)CC1)Cn1c2ccccc2c2cc(Br)ccc21 24981653 JSPYXAJLEQZCRS-QGZVFWFLSA-N 471.424 4.197 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)Nc1ccnn1Cc1ccccc1Cl 25044642 ZQKHRTUCASNCRD-UHFFFAOYSA-N 475.965 4.445 0 40 JIAB Cc1cc(-c2cc(C(=O)NCc3ccnc(N4CCOCC4)c3)c3cnn(C(C)C)c3n2)c(C)o1 25759452 FVBRTFCRYJRALW-UHFFFAOYSA-N 474.565 4.051 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CCc1c(C)c3ccc(OC)cc3oc1=O)O[C@@H](C)C2 27136077 GRNNWYKONNAVSY-HNNXBMFYSA-N 451.519 4.081 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1 32126277 GJLNRGTVEHTVQL-UHFFFAOYSA-N 466.651 4.416 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC 32894873 JLGQPIHJQVLRAE-SQJMNOBHSA-N 493.512 4.311 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)o3)[C@@H](c3ccco3)C2)cc1 32945272 ANUIAFJGCIZMSO-LJQANCHMSA-N 461.503 4.203 0 40 JIAB COC(=O)[C@@H](CC(C)C)N1COc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C)oc3c2C1 35361063 QEZBSDQIGAUEBH-HXUWFJFHSA-N 479.529 4.279 0 40 JIAB biogenic Cc1nc(-c2nnn(-c3ccc(F)cc3)c2C)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1 38487595 XPWBWNBEENTIKY-UHFFFAOYSA-N 480.544 4.248 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)c3cccc(F)c3)CC2)cc1 44974776 DVKRQSGZUMGPRX-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(C)c2C)CC1 57058632 JJQBHRGUWIVISB-SFHVURJKSA-N 466.557 4.250 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 57608109 CCXAAWDMLQDXLD-DHLKQENFSA-N 488.592 4.302 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2cccc(OC)c2)n1 61997040 YRGRJSSYXJANTL-INIZCTEOSA-N 469.032 4.131 0 40 JIAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc(Cl)c3)c3ccccc32)c(OC)c1 68713125 CJEIXNKBVVKDMU-VWLOTQADSA-N 451.906 4.365 0 40 JIAB O=C(CCn1ccc2cc(Br)ccc21)N1CCC(c2nnc3ccccn23)CC1 95478244 WKVYYRNZUOLUIN-UHFFFAOYSA-N 452.356 4.243 0 40 JIAB COC(=O)C[C@@H](c1cc(OC)c(O)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96115261 PKGALZZGULIYDM-INIZCTEOSA-N 492.480 4.289 0 40 JIAB biogenic COc1ccc(C2=NO[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)cc1OC 100204703 KUFVPMFFUDQHPY-VKXFJQRXSA-N 468.509 4.032 0 40 JIAB COc1ccc2nccc(/C=C3/[C@H](OC(=O)NS(=O)(=O)c4ccc(C)cc4)C4CCN3CC4)c2c1 104121612 OFIIMZVENHMHMA-AIAVXMCLSA-N 493.585 4.102 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105285603 OIVDZNBFJPJKCS-GKTIFPALSA-N 464.606 4.007 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 222490287 HYSIHINCIHUZKN-XXBNENTESA-N 468.594 4.121 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccccc1 222680987 DPVSWFNVGNOLFS-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223982475 WPBACBCCYQJXID-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(C)cc3C)S(C)(=O)=O)cc2)c1 224648887 VEXMHZOCUZSWJN-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1 224862135 QHVGDRKVIYNRKE-UHFFFAOYSA-N 457.257 4.297 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(Cl)cc1 225487739 ZOGHUHNAYPMYOB-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCCN21 247954570 ZRHLKICJDXMAIH-YDSTWLSQSA-N 489.881 4.098 0 40 JIAB O=C1O[C@]2(CCCN(C(=O)c3cccc(Nc4ncccn4)c3)CC2)CN1CCc1ccccc1 257208366 BLXVJWKBXANODK-MHZLTWQESA-N 471.561 4.280 0 40 JIAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3cncc(-c4cncnc4)c3)CC2)cc1 257257732 KQWIYSKTIFVPEJ-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccc(-c4cncnc4)nc3)CC2)cc1 257326805 WYQOYQIZOTWUKM-UHFFFAOYSA-N 452.518 4.449 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 260721020 VTPJBQQDPGERRS-QZTJIDSGSA-N 482.654 4.307 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 260795951 NGAOPKRHWWHMLL-UQBPGWFLSA-N 464.587 4.391 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)Oc3ccccc32)cc1 260917505 DRZUSWRXCBZKTH-FQRUVTKNSA-N 494.613 4.454 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1ccc(F)cc1 408641277 CHGQTYYKWURMOL-GOSISDBHSA-N 479.891 4.489 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1 408656333 NILKEVKCGMMYHE-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@H]2C1 408666557 RAVOLSAAWTTZOE-XMCHAPAWSA-N 488.462 4.427 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408674380 ZHTOHDQHLYDXBB-GOSISDBHSA-N 454.482 4.063 0 40 JIAB COc1c(Br)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br 409244824 JEZWWSXMCDPJTA-OQLLNIDSSA-N 466.129 4.313 0 40 JIAB CC(C)OCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 409320028 OUJWGQWPPZDDNC-UHFFFAOYSA-N 487.449 4.158 0 40 JIAB COc1ccccc1-c1coc2c3c(cc(O)c2c1=O)OC(=O)C[C@H]3c1ccc2c(c1)OCO2 524730140 XBFQFBCPBJTWBV-HNNXBMFYSA-N 458.422 4.344 0 40 JIAB biogenic Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2 524733299 LKKYGKNWLRCUER-IBGZPJMESA-N 469.480 4.039 0 40 JIAB CCOc1cccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)c1 643571992 XPKBKFGEAUHKFI-UHFFFAOYSA-N 480.605 4.317 0 40 JIAB Cc1nc(CC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)cs1 643582358 UXTRWFZDMIQMAW-DNQXCXABSA-N 485.650 4.095 0 40 JIAB CC(C)C[C@@H](CO)NC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 1848441850 JLOPVHYOMWMQRQ-QFIPXVFZSA-N 455.599 4.152 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@]2(C(=O)NC3CCCC3)CCCC[C@H]2C)no1 800272 UAZJLVNQBYKVJN-DWXRJYCRSA-N 484.597 4.331 0 40 JIAB Cc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c(C)c1 885001 RGAWJESSTPOHBT-UHFFFAOYSA-N 478.662 4.293 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 926182 BGEQKHNCZLYSIY-UHFFFAOYSA-N 468.536 4.213 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1Cl 1289742 NBEIAFNNBDVBPQ-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)c1 2103383 WILNTMVDALUTTQ-IGKIAQTJSA-N 469.516 4.201 0 40 JIAB biogenic CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(C)cc4C)ccc3OCC)nc12 2275424 WVVQJBBWPZVOJZ-UHFFFAOYSA-N 495.605 4.092 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1C 2628886 BDNVRIZPUDYGCQ-QGZVFWFLSA-N 474.513 4.153 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1Cc1ccccc1)N(C)C 2649787 AHNYPWSPSXXGBU-NRFANRHFSA-N 451.596 4.273 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1 2655542 PFCGILKRAYQBMJ-UHFFFAOYSA-N 487.537 4.248 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(C)ccc21 2691063 CFBBTZUBOKDRIG-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 3297115 BAPJWBLRFLETRL-UHFFFAOYSA-N 497.642 4.060 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H](NC(=O)c3cccc(C)c3)C(C)C)s2)cc1 3359039 GTILPJXUAGDZRE-IBGZPJMESA-N 498.630 4.319 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 3563542 SNCGPTMOHGIJNA-UHFFFAOYSA-N 488.569 4.139 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)nc3ccccc32)cc1 6057015 SIEJNSRHGVTIDQ-UHFFFAOYSA-N 496.614 4.015 0 40 JIAB O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl 8824784 AMPSVOMGFGHVAV-UHFFFAOYSA-N 472.891 4.173 0 40 JIAB O=S(=O)(c1ccc(I)cc1)N1CCS[C@H]1c1ccc(Cl)cc1 8834497 DLAZYQNUPKKFDD-HNNXBMFYSA-N 465.765 4.381 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1cc(-c2ccccc2O)[nH]n1 8845498 PRZYWFUQJDFMOK-UHFFFAOYSA-N 462.531 4.498 0 40 JIAB O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1)NCCc1ccccc1 8994662 MPQGVQMKASDJAI-UHFFFAOYSA-N 498.505 4.211 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ncnc2cc(-c3ccc(F)cc3)sc12 9054548 QXAHSMIDRDSYOC-SFHVURJKSA-N 485.610 4.307 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)CC2)cc1 9056631 XKCLQWLECAMGQC-UHFFFAOYSA-N 493.633 4.019 0 40 JIAB COc1ccc(N2C(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)c3ccccc3C2=O)cc1OC 9127886 NHBKFJYEKVAYLC-MOHJPFBDSA-N 485.540 4.180 0 40 JIAB CCOc1c(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 9304737 NAKYDPDSKLJJKC-SFHVURJKSA-N 476.396 4.288 0 40 JIAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3cccs3)C2)c1 9380955 KUWKOVFSQFSZNG-IBGZPJMESA-N 496.035 4.313 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 9382923 NFEVMHGLGXBXPW-CYBMUJFWSA-N 474.995 4.389 0 40 JIAB CCn1cnc2c1c(=O)n(CC(=O)Nc1c(C(C)C)cccc1C(C)C)c(=O)n2Cc1ccccc1 9465181 XULCRBPSGSEOAP-UHFFFAOYSA-N 487.604 4.313 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C1CCN(C(=O)c2ccccc2C)CC1 9491685 CRWFTGMTCRMQHW-UHFFFAOYSA-N 495.620 4.120 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 9582531 WVPGBIFRGZGHPY-IBGZPJMESA-N 464.949 4.231 0 40 JIAB CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21 9611022 NUIABUJOPTUROK-UHFFFAOYSA-N 493.633 4.088 0 40 JIAB Cc1c(-c2ccccc2)sc2ncnc(Oc3ccc(S(=O)(=O)N4CCOCC4)cc3)c12 9642440 VSCLDIROFJNBCA-UHFFFAOYSA-N 467.572 4.480 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ncc(Cc3ccccc3)s2)C1=O 9670325 ZVHMRWNWQRQJDJ-AREMUKBSSA-N 470.554 4.293 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)n1C[C@H]1CCCO1 9713990 CJXQFGTWDWBYMT-JOCHJYFZSA-N 486.996 4.216 0 40 JIAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)ccc2c1 9938904 PQDMDDVIDKOSDK-UHFFFAOYSA-N 466.603 4.182 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C 9974233 NQRDPETXZTUNAJ-INIZCTEOSA-N 451.386 4.105 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 10109534 BTLZRIIUPOMJGI-YWEHKCAJSA-N 471.557 4.369 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187004 JCBDTDXNGRCABY-SFHVURJKSA-N 453.545 4.348 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)N1CCCC[C@@H]1C 10545302 UFQYXGHUULDULN-ICSRJNTNSA-N 496.633 4.154 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 11752859 LYXSFLCWFCQCPE-XDNNPWBZSA-N 481.662 4.110 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)c3ccc(NC(=O)c4ccco4)cc3)CC2)c(OC)c1 11918801 WVWCVWVSYOIKAW-UHFFFAOYSA-N 462.502 4.487 0 40 JIAB CCCN(CCC)C(=O)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 12062185 HVJZXYLSNYPBMU-FQEVSTJZSA-N 450.558 4.340 0 40 JIAB O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12138048 ACNNEMNGPRLKKE-UHFFFAOYSA-N 485.584 4.427 0 40 JIAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12414079 NLZJAUCXXRGAAZ-WWFGTJDESA-N 451.032 4.168 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCc3sccc3[C@@H]2c2cccs2)c1 12677212 QRHVCUINZINCDU-HXUWFJFHSA-N 467.037 4.453 0 40 JIAB O=S1(=O)CC[C@H](N2CCN(c3nc(-c4cccs4)nc4scc(-c5ccccc5)c34)CC2)C1 12774162 JBDRVJSKRSHVKD-SFHVURJKSA-N 496.683 4.396 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)N2CCN(c3cc(C)nc(C(C)C)n3)CC2)c(Br)c1 12774786 BDKLCEMOZNMHKH-KRWDZBQOSA-N 460.420 4.129 0 40 JIAB Cc1cccc2sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)s3)nc12 12858239 KPQAGYWBXQBWOP-NSHDSACASA-N 486.438 4.221 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13030095 DADZLOLPEZYCNX-MHZLTWQESA-N 485.563 4.399 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 13072722 PATUEVWLMNNALR-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB Cc1ccccc1NC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1 13148074 FTCSSDRGCABTRF-NRFANRHFSA-N 461.543 4.061 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495695 DYOFFBOKEXWOOL-XMMPIXPASA-N 488.548 4.301 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 13502454 SKKMZATWPPPBJQ-AREMUKBSSA-N 489.551 4.382 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1ccco1 13507328 CIOZNIVKJZAJHS-HSZRJFAPSA-N 498.942 4.030 0 40 JIAB COC(=O)C1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 13632690 RBJSXLANEJBVAJ-QHCPKHFHSA-N 472.994 4.139 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 13671706 QSZAGNPNRDLJGA-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1cccc(S(N)(=O)=O)c1 14113445 LRJBWBXJEVHRIA-UHFFFAOYSA-N 495.004 4.171 0 40 JIAB COc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c(OC)cc1Cl 15970658 BTQTZJKGANGUDN-UHFFFAOYSA-N 452.960 4.093 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Br)c3)cc2Cl)CC1 16681583 ZAYVRHKSBPCLIG-UHFFFAOYSA-N 481.847 4.371 0 40 JIAB CCOC(=O)c1ccc(-n2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1 19821526 YTRAXCOYRNUYCC-UHFFFAOYSA-N 459.893 4.234 0 40 JIAB Cc1ccc(N2CCN(C[C@H](O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)cc1Cl 19831788 FGMILNQXAQZTQW-DEOSSOPVSA-N 464.993 4.441 0 40 JIAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2 19848725 MKVZRULHLYZYSS-UHFFFAOYSA-N 488.775 4.371 0 40 JIAB CCOC(=O)Cc1csc(S[C@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 21450357 NJPMQCQKLLYHMY-GFCCVEGCSA-N 482.649 4.485 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1ccc(Cl)nc1 22108076 UBVYQJYIWIKJDH-UHFFFAOYSA-N 482.997 4.180 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)cc1 22248637 XKGILJCORNGMIT-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB CCOc1ccccc1OCCCC(=O)Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1 24935168 OPRYEQWRZUTDAS-UHFFFAOYSA-N 489.619 4.277 0 40 JIAB CCCn1c(SCc2noc(-c3ccc(Cl)cc3)n2)nc2cc(S(N)(=O)=O)ccc21 25054484 IIPJYCWMRAKSRT-UHFFFAOYSA-N 463.972 4.089 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)s3)c2cc1C 25650500 CBOHBGAQDFNLQP-INIZCTEOSA-N 481.979 4.021 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 32678757 FCTZOKMACCURIP-NZQKXSOJSA-N 482.024 4.297 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)ccc21 32768087 JJINMYSJAZNRHK-QFIPXVFZSA-N 466.563 4.211 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)c1OC 33000421 UBONLNQHRMBWTO-CPJSRVTESA-N 458.514 4.273 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCc2nnc(C)o2)c(Cl)cc1Cl 39612258 BYBZYXGDAPLKKQ-UHFFFAOYSA-N 470.334 4.257 0 40 JIAB COc1ccc(-c2cc(NC(=O)COc3ccc(C(C)(C)C)cc3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1 41024901 XGVXLVRIYAALHW-HXUWFJFHSA-N 497.617 4.233 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 43729285 ULEDRDXPEYODTR-YQJHKJFNSA-N 488.540 4.373 0 40 JIAB CSc1ncccc1C(=O)N1CCC(CNC(=O)Nc2cccc(C(F)(F)F)c2)CC1 44001778 YHMQPXRLDWQRIW-UHFFFAOYSA-N 452.502 4.496 0 40 JIAB CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nn(CC)c(=O)c4c3CCCC4)ccc2C)c1 46027603 VWUABVHCQVRMFB-UHFFFAOYSA-N 495.601 4.095 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CC=C(c4ccc(O)cc4)CC3)[C@H](c3ccco3)C2)cc1 58162156 RGADPXUFYDGLFU-VWLOTQADSA-N 457.530 4.461 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3ccccc3OC)c(=O)c21 64817271 BFKZJVDQVUCGDH-UHFFFAOYSA-N 495.580 4.157 0 40 JIAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237582 HFLOKKCIWAZXMW-HNNXBMFYSA-N 466.538 4.139 0 40 JIAB CCN(CC)c1ccc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)c(C)c1 67316620 IOVUCCLUXODMCC-UHFFFAOYSA-N 483.012 4.200 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2N)cc1Cl 67336059 HJHIGNGASXFBGN-UHFFFAOYSA-N 472.998 4.013 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(CN2C(=O)CSC2=O)cc1 69951035 PAKNAISJZVAYBM-UHFFFAOYSA-N 456.911 4.157 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)cc1 89442133 ZWUQATUHZNZTKF-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2cccc3cccnc23)CC1 95348742 YJQJGKMTTCOVPE-SLLRVGBYSA-N 488.676 4.236 0 40 JIAB O=C(CN[C@@H](c1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(N2CCOCC2)cc1 96124617 FRVGFYIYPUWKHW-VWLOTQADSA-N 467.516 4.442 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@@H]2c2cc(Br)ccc2O3)cc1 100894841 PZKDCENNEIAXRT-QFUCXCTJSA-N 464.381 4.127 0 40 JIAB Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1C 102099263 VEDLFFDUZBOSRS-IPPWWJLBSA-N 481.390 4.429 0 40 JIAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N[C@H](c1ccccc1)c1cccs1 103997776 JVKOTXGKDAAHKI-JYFHCDHNSA-N 475.614 4.234 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 107576707 ZGUWGUKSEJCGGC-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc2C(=O)O)cc1OC 217586850 VABRMRLDENEDDJ-UHFFFAOYSA-N 488.606 4.225 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 222875836 WSAJYIGMBFSRLK-UHFFFAOYSA-N 480.586 4.473 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 223136634 NGYNVIFYDFOEAX-KRWDZBQOSA-N 486.565 4.300 0 40 JIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)Cc1ccc(Br)cc1 223635233 AOZLOJJRBWAXTC-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCc3ccc(OC)c(OC)c3)cc2)S(C)(=O)=O)cc1 224749495 SESAPFWZTLOWNU-UHFFFAOYSA-N 482.602 4.162 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2ccccc2CN2CCCC2)cc1 224771253 DLWVYCXWDACGBK-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cccc(Cl)c1 225442968 KDVRXMKXHQHKMH-CQSZACIVSA-N 469.832 4.499 0 40 JIAB O=C(NCCCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225541397 KNCBGUOMVASCRI-NRFANRHFSA-N 454.567 4.129 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(F)(F)F)s1)c1ccccc1Cl 225577758 IDONDQVHGJKJCH-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB CCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3cccc(C(F)(F)F)c3)OC2)cc1 225920562 QPXZVDFKVMGYID-UHFFFAOYSA-N 467.440 4.338 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 245060750 PZKDCENNEIAXRT-FBBABVLZSA-N 464.381 4.127 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCCN2Cc2ccnc(N3CCCC3)n2)n1 257199864 ABBPZBUYOLFGIS-HSZRJFAPSA-N 461.589 4.466 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCCn3ccnc3)CCOCC2)cc1 257211246 BYCJLEQMKRNSMB-UHFFFAOYSA-N 451.542 4.244 0 40 JIAB CNC(=O)c1cc(C)nc(C2(C)CCN(C(=O)C(C)(c3ccccc3)c3ccccc3)CC2)n1 257214369 CLTATIGOCITLDX-UHFFFAOYSA-N 456.590 4.031 0 40 JIAB COc1cc(C(=O)Oc2ccc(Br)cc2/C=C(\C)[N+](=O)[O-])cc(OC)c1OC 408530853 FXJFOVIUFDFJTF-YRNVUSSQSA-N 452.257 4.332 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1 408546497 DWINKMVSIPLORB-UXHICEINSA-N 479.602 4.279 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 408654977 RBKAJAYMASBYQR-ZLGUVYLKSA-N 452.938 4.452 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC[C@@H](C)C[C@@H]2C1=O 408666147 ZZOPTNZCTFPPOO-ALGWMNEGSA-N 452.938 4.390 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)CC1=O 408669720 RVBQQTHVILIXNP-DIEOTFETSA-N 492.959 4.309 0 40 JIAB COc1ccc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)c1 408881073 LPZUWPPFGSNVHK-NVMNQCDNSA-N 496.463 4.406 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cc(C(=O)OC)ccc2C)S(=O)(=O)c2ccccc2)cc1 408922046 DPAKZBFLLLZKOU-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COCCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O 409135490 RLGOOGHICUQATH-LDADJPATSA-N 476.938 4.049 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(F)cc1 409174888 VDLFLRRDTCDWTO-LICLKQGHSA-N 463.303 4.479 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3C)CC2)cc1Cl 409354216 AMAUNFYGTUDLSC-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C\c3coc4c(Cl)cc(Cl)cc4c3=O)C2=O)CC1 409372468 ZIKNHMVSYAOTFF-SOFYXZRVSA-N 481.357 4.395 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 899888 CSNLBDDICPRDCN-NRFANRHFSA-N 485.585 4.338 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OC 1154928 JNWMYRRHRHAXQI-YBEGLDIGSA-N 463.271 4.351 0 40 JIAB COc1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785708 AVHIJGBMZWYUBN-UHFFFAOYSA-N 475.932 4.421 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1OC 2129668 MAJGPSHLVDGFLL-PWUYWRBVSA-N 495.579 4.113 0 40 JIAB biogenic Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 2129895 NEPASYFAGKCLAO-RZNYTTDSSA-N 463.537 4.010 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)cc1OC 2290449 LNMUREVSCALSST-UHFFFAOYSA-N 453.502 4.103 0 40 JIAB CC(=O)n1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)c2ccccc21 2303486 JTTOZFPWFAVTEX-YVLHZVERSA-N 456.239 4.251 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2354518 RXENFSGSTVAQHI-UHFFFAOYSA-N 493.976 4.329 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 2446591 USLXYLBZAWHKFL-XITLKHQFSA-N 490.774 4.386 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccco2)sc2nc(-c3cccc(Cl)c3)nn12 2702482 NQQMJBMHLNOMNS-MOSHPQCFSA-N 471.929 4.465 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1F 3225239 BEOFQZWBXBJHLJ-UHFFFAOYSA-N 496.438 4.148 0 40 JIAB O=C(NC1CCCCC1)C(=Cc1cc2c(cc1Br)OCO2)C(=O)NC1CCCCC1 3361378 CKAJNWHRKGLPNS-UHFFFAOYSA-N 477.399 4.459 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)o2)cc1OC 3421295 SCSKUHPOGCLSKK-UHFFFAOYSA-N 468.304 4.386 0 40 JIAB CCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)c(OCC)c4)c(=O)n3n2)cc1 3636944 BNDLJRPQRIPCAW-JWGURIENSA-N 465.575 4.342 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2)CC1 4121727 JGGLNHJHGPZACQ-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1 8441044 SWWUPASRDOMLLD-CVEARBPZSA-N 476.179 4.368 0 40 JIAB O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1 8831614 GIEQRLFSLUEOSB-LFIBNONCSA-N 470.598 4.175 0 40 JIAB CC(C)(C)c1cc(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)n(-c2ccccc2)n1 8880860 DPYCZKAZAIIBNL-UHFFFAOYSA-N 465.642 4.223 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 9125561 CTVPMFBJALIAFM-UHFFFAOYSA-N 486.619 4.000 0 40 JIAB Cc1c(CCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 9183855 BBRIGFABVDMCAQ-GOSISDBHSA-N 497.544 4.232 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccccc2)cc1 9238460 GJAXJCJRWKSWMP-GOTSBHOMSA-N 471.586 4.419 0 40 JIAB Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1 9252853 MYNLMNUYPOETRK-UHFFFAOYSA-N 482.585 4.055 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9507234 IGSAPWOWUYSKEU-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1sccc1C(N)=O 9516966 TYXNCQKIYOKTHT-NSHDSACASA-N 477.999 4.125 0 40 JIAB O=S(=O)(Nc1cccc(-c2ccc(N3CCCCCC3)nn2)c1)c1ccc2c(c1)OCCO2 9529589 CHZIIDGFMVNSQZ-UHFFFAOYSA-N 466.563 4.096 0 40 JIAB CC[C@H](c1nnc(SCC(=O)c2ccc3c(c2)CCC(=O)N3)n1Cc1ccccc1)N(C)C 9594658 BODQWXMFZPTCRB-OAQYLSRUSA-N 463.607 4.199 0 40 JIAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 9833231 NKLOKYNUFALPND-IMSXRSKXSA-N 470.447 4.370 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 9883480 CVOKCIVSASHHCS-SFHVURJKSA-N 493.796 4.132 0 40 JIAB CCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)c(Cl)cc3OC)=C(C)Nc3ncnn32)cc1OC 9934735 OCXRYVHZGWEFMG-QFIPXVFZSA-N 499.955 4.284 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)N(C)Cc2nc3ccccc3s2)c1 9951250 MGBKSNYQNOLDTR-UHFFFAOYSA-N 486.663 4.199 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 10433933 OXRWYUURKZSSAS-UHFFFAOYSA-N 456.583 4.491 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10542091 NCYWBTIAXJFTJF-UHFFFAOYSA-N 462.571 4.430 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 12180310 ZVKLDBGQIJFPFE-UHFFFAOYSA-N 474.373 4.370 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(C)noc3C)ccc2Cl)cc1 12552260 KNIJSAWBLIECIR-UHFFFAOYSA-N 463.943 4.326 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nc3scc(-c4ccccc4)c3c(=O)n2C)c1 12581301 VUQUHNHGPZFQSN-UHFFFAOYSA-N 471.629 4.205 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(=O)NC3CCCC3)cc2)C1 12787167 ZSIYJUOYNWLCJN-GOSISDBHSA-N 469.607 4.032 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1[C@@H](C)c1ccccc1 12852485 FPUJFIMBWNBJCV-IBGZPJMESA-N 489.597 4.302 0 40 JIAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12864781 ZDHABSDDLSCLAV-UHFFFAOYSA-N 455.407 4.143 0 40 JIAB Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1nc(-c2ccc(Br)s2)cs1 13022567 TXQPYYPNKZYLJS-UHFFFAOYSA-N 451.327 4.035 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13023462 RLGKREPSLFNLBP-AREMUKBSSA-N 484.604 4.210 0 40 JIAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C1CCCC1 13500182 DGKIKIAKZDCIHA-ZCYQVOJMSA-N 494.640 4.378 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13505999 QBGODOKIYYNDNU-XMMPIXPASA-N 495.601 4.221 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c(C)c1 13506310 BEIMKXQUAHKRDE-VWLOTQADSA-N 490.629 4.323 0 40 JIAB Cc1c(-c2cnn(C)c2C)nn(-c2nc(C3CC3)cc(C(F)(F)F)n2)c1-c1cnn(C)c1C 13643492 BORNYDMSLKGESU-UHFFFAOYSA-N 456.476 4.285 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1 13674307 FEPSBMQVJUZRRF-UHFFFAOYSA-N 482.558 4.258 0 40 JIAB CCOc1ccccc1CCCNC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 13675489 RHXULFUQHXPVED-HNNXBMFYSA-N 473.422 4.296 0 40 JIAB COC[C@H](C)n1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nc2ccccc2c1=O 14069080 SSOYHIQYLNRJDB-JKSUJKDBSA-N 451.548 4.320 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cnc4c(c3)c(C)nn4C)[C@H]2c2ccccc2OC)cc1 14251348 JJBVJYOLJYRSHI-ATIYNZHBSA-N 499.571 4.417 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)c2)C[C@@H](C)O1 14862023 QBJZBSLZJIVQMQ-QZTJIDSGSA-N 490.585 4.280 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)C[C@H]3c4ccccc4C=CN3C(C)=O)n2)cc1 15611958 IADSWNVVOBNVMW-QHCPKHFHSA-N 460.559 4.349 0 40 JIAB CC(C)(C)OC(=O)N1CCN(c2nc(-c3ccc(OC(F)(F)F)cc3)c(C(=O)O)s2)CC1 16158365 BHDNCUKBZXIXRU-UHFFFAOYSA-N 473.473 4.464 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)c1 16269063 HFCQACAGWHSMAY-HXUWFJFHSA-N 479.602 4.199 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1 16293042 RIPFUVFCDWELBT-MOSHPQCFSA-N 461.499 4.159 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N[C@H](C)c1ccc(F)cc1F 18014694 DNMCCTXZZVBRJY-PIGZYNQJSA-N 465.349 4.452 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)C3CCCCC3)sc2N2C[C@H](C)O[C@H](C)C2)cc1 18179132 IUGJGFUULWGZPJ-CALCHBBNSA-N 498.692 4.004 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1 19820629 ZEWVNVVOSLPEPP-DQEYMECFSA-N 469.541 4.403 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 20022330 ILVRYTOMENIUPW-QHCPKHFHSA-N 450.560 4.368 0 40 JIAB Cc1ccccc1CNC(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1 20102961 RUDNJPCMOURIHC-UHFFFAOYSA-N 473.392 4.269 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N(C)Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 20107702 FGWKFXBARCDXGR-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 20456623 ADYUFIDETGZCQL-FQEVSTJZSA-N 482.602 4.308 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 20491507 KAHDHTHVVMIRCR-HYBUGGRVSA-N 474.623 4.008 0 40 JIAB CCOc1ccccc1CNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 20491530 UUOSBJZYIQFCIP-UHFFFAOYSA-N 459.395 4.255 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCOCC2)c(Br)c1 20611636 BGLJDHPZBTVXGO-UHFFFAOYSA-N 470.161 4.066 0 40 JIAB COc1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 21225391 NHYRQVJXGXKVJI-CYBMUJFWSA-N 494.978 4.395 0 40 JIAB Cc1cc(C)c(NC(=O)CCc2nc(CSc3nnc(-c4ccncc4)o3)no2)c(C)c1 21355714 LXMQIQGGNZUKEY-UHFFFAOYSA-N 450.524 4.303 0 40 JIAB CC[C@H](C)[C@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3cccc(OC)c3)N2C1=O 21936676 FJCFSTQVNPVUJS-AUSJPIAWSA-N 450.564 4.460 0 40 JIAB O=C(CCc1nc(-c2cccs2)no1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 22283545 HZOULAOCXRBLCD-UHFFFAOYSA-N 471.542 4.196 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3C[C@@H](C(=O)N(C)C)Oc4ccccc43)c3c(C)noc3n2)s1 22311232 KSGJRPSTOSCUEB-IBGZPJMESA-N 462.531 4.064 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1cccc(I)c1 22575129 IYTYRVHPMDYUET-UHFFFAOYSA-N 465.360 4.014 0 40 JIAB CC(=O)c1ccc(N2CCN(C[C@@H](O)CO[C@@H](c3ccccc3)c3ccccc3C)CC2)cc1 23389327 RRILBAJUSDBCJQ-PXJZQJOASA-N 458.602 4.487 0 40 JIAB O=S(=O)(NCCc1c[nH]c2ccccc12)c1cc(Br)ccc1Br 28249390 XRMAOTFEJPBSAD-UHFFFAOYSA-N 458.175 4.214 0 40 JIAB COc1ccc(Br)c(C(=O)Nc2nc(-c3ccc(CNC(C)=O)o3)cs2)c1 29355689 MULVNZDOHQLQNL-UHFFFAOYSA-N 450.314 4.063 0 40 JIAB Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n(C[C@@H]2CCCO2)c1C 29619048 OZPSABDPQZXHNZ-CVDCTZTESA-N 459.612 4.056 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3)N(Cc3ccc(Cl)cc3)[C@H]2C1 32508714 IRRVRGIHKKMYPJ-ROUUACIJSA-N 485.856 4.373 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4cc(OC)cc(OC)c4)cc3)n2)cc1 32578514 IXCHPJXRRXPTPA-UHFFFAOYSA-N 461.474 4.447 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nc3ccccc3c(=O)[nH]2)c(Br)c1 32911022 CEWCMYIHWBHCEL-UHFFFAOYSA-N 483.185 4.487 0 40 JIAB CC[C@@H](C)Oc1ccc(Br)cc1/C=C1\NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O 33528481 SXKATGUWDWILHI-YUSFRKCESA-N 477.311 4.099 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 33622842 UKUWGKXLSPOVNF-CQSZACIVSA-N 473.986 4.182 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)c(F)c1)C(c1ccc(F)cc1)=N2 35372734 YZZRXZDVZPRCPN-UHFFFAOYSA-N 460.525 4.489 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)NCCc1ccccc1 35399931 UFXJZHJKSGAKBX-UHFFFAOYSA-N 450.542 4.067 0 40 JIAB Cc1[nH]c2ccc(C(=O)N3CCC[C@H](NC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2c1C 40148941 ZWSUIHFRZACNLT-SFTDATJTSA-N 482.625 4.153 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)ccc2Cl)CC(=O)N3)cc1 40400525 MQPVBNPZHIRTKT-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 44946159 ZOOYSIOHXHYABI-ZIAGYGMSSA-N 459.395 4.424 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2ccc(Cl)cc2)CC1 57050815 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O=C(Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1)C1CCN(c2ccc3nnnn3n2)CC1 614708332 ZKNHNDKSWXRKRX-UHFFFAOYSA-N 494.584 4.069 0 40 JIAB CC1CCN(CC(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)CC1 643559413 VMEOSQMCPUNDDK-SANMLTNESA-N 476.061 4.363 0 40 JIAB O=C(CC1CCOCC1)NC[C@@H]1CCC2(CCN(Cc3cccc(C(F)(F)F)c3)CC2)CO1 2056225312 KOJVOWAOGQRFQI-QFIPXVFZSA-N 468.560 4.400 0 40 JIAB COc1ccc(C2=N/C(=C\c3cc(I)c(OC(C)C)c(OC)c3)C(=O)O2)cc1 623272 ATTJVCLWYYPEPM-YVLHZVERSA-N 493.297 4.440 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 924079 RPYSYNJXMCVWAA-FQEVSTJZSA-N 460.983 4.168 0 40 JIAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1OC 931154 FZHOTCGIVVVEMH-HHHXNRCGSA-N 496.567 4.194 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(OC)c3)nnc2-c2ccccn2)cc1 2441666 JRCWFHUEQLNRBU-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)c2ccccc2N1 2627026 WSTSTETXOJPOHQ-UHFFFAOYSA-N 459.506 4.151 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1NC[C@H]1CCCO1 2710491 SRYJUCPEYWQECV-CYBMUJFWSA-N 453.314 4.121 0 40 JIAB COc1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)cc1Cl 3303322 FBKDNJHAYGHTLH-UHFFFAOYSA-N 466.968 4.253 0 40 JIAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)Nc1ccc(F)cc1F 3304566 KEHUQXAUMDTXRI-DHZHZOJOSA-N 460.440 4.408 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCC1=CCCCC1 3378342 JRUQNPCQSTVQPN-UHFFFAOYSA-N 477.634 4.359 0 40 JIAB COc1cc2cc(CN(C3CCCCC3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 6239380 XSWRSPBKTDMLJB-UHFFFAOYSA-N 474.554 4.208 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)cc(OC)c1OC 8846018 SPEDWRVBMHDMKE-JOCHJYFZSA-N 476.460 4.411 0 40 JIAB COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2S[C@@H](C)C(=O)N2CCOCC2)cc1Cl 8953111 SUBAKBLOOSVQMP-RAOBZKRQSA-N 492.022 4.134 0 40 JIAB CCN(C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1)C1CCCCC1 9120185 FTNLQHUIVGDAFK-UHFFFAOYSA-N 487.622 4.030 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1F 9250391 CUMZEQVTKNCSQU-UHFFFAOYSA-N 461.312 4.403 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9460299 BQLXFHCTIPAKBA-UHFFFAOYSA-N 496.526 4.091 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O 9462062 BKTSKIXDGYRHCJ-INIZCTEOSA-N 462.152 4.467 0 40 JIAB O=C(Cn1cnc2cc(F)ccc2c1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9465851 FWGIHYCMSZKNQF-HXUWFJFHSA-N 450.857 4.160 0 40 JIAB COc1ccc(OCCCC(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1 9485625 AGCGPFDEHVKEIZ-FQEVSTJZSA-N 468.531 4.430 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@H](C)c4ccc5c(c4)CCCC5)C3=O)ccc2c1 9495763 ZMSIAMPYPLFQPB-LDLUVENISA-N 485.584 4.372 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc(Cl)c3C)C2=O)cc1 9580678 XKJSXVMVJCHKHV-UHFFFAOYSA-N 493.947 4.100 0 40 JIAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)cc2)c1 9590826 UILFVNVRTAWISR-NRFANRHFSA-N 487.508 4.002 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9631838 BGUYPHQCUACHCL-UHFFFAOYSA-N 477.594 4.275 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)c1ccc3c(=O)n4c(nc3c1)CCC4)oc1ccccc12 9666186 WXKUBAFTYKBKHZ-UHFFFAOYSA-N 483.480 4.046 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9716604 AHAHQMKEKSZMQH-FQEVSTJZSA-N 450.564 4.111 0 40 JIAB C[C@@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9723837 LZUUFPOCGKXGHG-MRXNPFEDSA-N 475.599 4.386 0 40 JIAB O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9765371 YWYLWVYYAGSAFD-UHFFFAOYSA-N 475.998 4.049 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9792177 PGXYWEXSRBPOJE-HMMYKYKNSA-N 481.662 4.001 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)ccc21 9795260 VZHKVQRHRHOYGY-GOSISDBHSA-N 455.605 4.028 0 40 JIAB Cn1cc(C(=O)Nc2ccc(Cl)cc2Cl)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21 9819950 FHDZCZVKVDDONV-UHFFFAOYSA-N 463.708 4.230 0 40 JIAB CC[C@H](Sc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)C(=O)Nc1cccc(C)c1 9838529 MQDPBNKBJDILGV-FQEVSTJZSA-N 451.552 4.421 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc(OC)c1OC 9886324 SICOSNAEGMYGHP-UHFFFAOYSA-N 479.558 4.400 0 40 JIAB Cc1c(C(=O)Nc2cccc(Cl)c2N2CCOCC2)sc2nc3n(c(=O)c12)CCCCC3 9906966 LHXVPPGKIGZDPP-UHFFFAOYSA-N 472.998 4.235 0 40 JIAB COc1ccc(OC)c(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)c1 9908854 FRHOVPMOURRXHI-UHFFFAOYSA-N 475.530 4.180 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)[C@@H](C)Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9953751 KJTMUWZCCDCEJR-LJQANCHMSA-N 470.529 4.143 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)COC(=O)c3ccc(-c4ccccc4Cl)o3)CC2)c(F)c1 10713367 FKGVZZKSQQDSQV-UHFFFAOYSA-N 484.911 4.447 0 40 JIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)NC(=O)NC45CC6CC(CC(C6)C4)C5)cc3c2C1 12529051 MQTJNOYYFMQNQC-GLCHGYBISA-N 463.578 4.244 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2)C[C@@H](C)O1 12531861 YISCCHLTNCNXOS-BGYRXZFFSA-N 480.586 4.316 0 40 JIAB COc1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)cc1 12532626 LPCZXNFLKSSAOJ-UHFFFAOYSA-N 462.930 4.147 0 40 JIAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(Br)c1 12757806 LPKLIDGCOMARPD-UHFFFAOYSA-N 493.832 4.078 0 40 JIAB COc1cc(OC)c(OC)cc1CNC(=O)C1CCN(C(=O)c2cccc3ccccc23)CC1 12766780 KTCFYKMMWGXAOE-UHFFFAOYSA-N 462.546 4.034 0 40 JIAB CC(C)c1ccccc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12790778 FOXHXJVRIGJXFQ-QGZVFWFLSA-N 483.556 4.162 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)cc1 12939130 SZBLGTCXNHYJPQ-HNNXBMFYSA-N 470.513 4.323 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cccs2)cc1 13110185 GCCNPRXZVGWSSD-UHFFFAOYSA-N 482.549 4.474 0 40 JIAB COc1cc2nc(CN3CCC(C(O)(c4ccccc4)c4ccccc4)CC3)[nH]c(=O)c2cc1OC 13683271 BLFCCLJDDHSWTP-UHFFFAOYSA-N 485.584 4.088 0 40 JIAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 14271790 KOEHGOKMAWVQMZ-UHFFFAOYSA-N 462.594 4.204 0 40 JIAB C[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 15652016 CZOJNQIGUWZKCC-LLVKDONJSA-N 456.014 4.319 0 40 JIAB COc1ccc(C(=O)CSc2nc(=O)n(-c3ccc(Cl)cc3)c3c2CCC3)cc1OC 15840487 NOSYDMTVWQGFFU-UHFFFAOYSA-N 456.951 4.367 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1cccc(C(F)(F)F)c1 16047837 HXEKCHRBCCLOCM-UHFFFAOYSA-N 497.476 4.370 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cc(F)ccc1F 16837508 DXOZLYSFAGIQPX-UHFFFAOYSA-N 482.505 4.046 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2oc3ccc(Br)cc3c2C)N2CCOCC2)cc1 19897820 LXBPCYCNKDLBEJ-HXUWFJFHSA-N 473.367 4.316 0 40 JIAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 20013244 POGNJLHYCIZEPH-UHFFFAOYSA-N 468.419 4.167 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 20234553 XAXYJKYKSYEXKH-UHFFFAOYSA-N 458.923 4.181 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)CC1 20567852 HEKLFDQTQLLYRL-UHFFFAOYSA-N 478.998 4.173 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C[C@@H]1C(=O)Nc1ccc(Br)cc1 20634755 UTARXOVCVVXLFB-SFHVURJKSA-N 457.324 4.278 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5nsnc5c4)cc3n2)cc1Cl 21595406 NGWQRDBNDUPTRA-UHFFFAOYSA-N 495.977 4.214 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c(OC)c1 22274484 ROEPMCPARARWJF-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)c(C)c2)cc1 22537186 PWINZJLTKWCDLW-GOSISDBHSA-N 456.539 4.500 0 40 JIAB O=C(CN1CCN(CCC(=O)Nc2ccccc2F)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22894336 JUUMEPFDMDDKOH-UHFFFAOYSA-N 486.897 4.083 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2C(=O)CN2CCOCC2)cc1 22989704 BQBMXXFBTUOLDG-AREMUKBSSA-N 495.583 4.451 0 40 JIAB COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Cl)s3)sc2c1 22997623 BPSXFSSKMSVEAJ-UHFFFAOYSA-N 452.001 4.389 0 40 JIAB O=C(c1ccc2ncsc2c1)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1 22998597 ZEIKAPSLQVJYPK-UHFFFAOYSA-N 460.531 4.163 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)CC1 23967692 ATKHCFDBZYNELY-UHFFFAOYSA-N 490.560 4.141 0 40 JIAB Cc1cc(NC(=O)c2ccc(C)c(S(=O)(=O)NCc3ccccc3)c2)ccc1N1CCCC1=O 24978019 CBBLQLGOEHKBJX-UHFFFAOYSA-N 477.586 4.161 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N4CCC[C@H]4c4ccc(F)cc4)CC3)cccc2c1 25326119 FKWMAKCJCYUVSY-QHCPKHFHSA-N 481.593 4.447 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCc2ccccc21 26110840 MUPHRNHJSUNRLJ-MRXNPFEDSA-N 453.391 4.125 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1C(=O)N1CCC(C)CC1 26118435 LDJVMAOYVPTUGX-UHFFFAOYSA-N 464.678 4.351 0 40 JIAB O=C(c1ccc(Br)o1)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 27743373 MXMMHXUVHOGJNC-GFCCVEGCSA-N 467.168 4.178 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1csc(N2CCCC2=O)n1 30996412 RWRXJCZRXUWZDY-QGZVFWFLSA-N 462.575 4.284 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)cc1Cl 32125453 AFCBJHACYMKIED-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB CCOc1cc(/C=C(\C#N)C(=O)Nc2cc(Cl)ccc2C)cc(Br)c1OCC(N)=O 32791077 WFEIPCPGKKANPP-MKMNVTDBSA-N 492.757 4.219 0 40 JIAB CCCCn1c(S[C@H](C)C(=O)NC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1 32910750 PPGGFHAHQBMWNV-MRXNPFEDSA-N 459.616 4.393 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NC[C@@H](C(C)C)N1CCC(C)CC1 32914909 UEXFBGMGOMTQMA-SFTDATJTSA-N 454.080 4.064 0 40 JIAB COC(=O)c1cn(C)c(-c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2)c1C(=O)OC 32925946 VBXJHMHKFBXVBS-UHFFFAOYSA-N 458.873 4.239 0 40 JIAB CCCCn1c(SCc2nc(-c3cc(OC)cc(OC)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279685 YHXRFABMRURYSE-UHFFFAOYSA-N 496.545 4.285 0 40 JIAB CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 33871585 DJPZFALMWSBPJF-UHFFFAOYSA-N 452.576 4.396 0 40 JIAB COc1cc(CNCCO)c(Br)cc1OCC(=O)N(c1ccccc1)c1ccccc1 36611740 YBJAUVDJBOSEDS-UHFFFAOYSA-N 485.378 4.283 0 40 JIAB C=C(OCCCC)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1 40389029 MLSGEINZNZXCBA-JXFKEZNVSA-N 479.581 4.001 0 40 JIAB CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1 44803414 ICCJCANCUMDVMD-UHFFFAOYSA-N 494.617 4.131 0 40 JIAB COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1NC(=S)NC(=O)OC 60205114 OJRSTTTUKNDGHG-UHFFFAOYSA-N 468.944 4.238 0 40 JIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1nnc(C3CCC3)s1)C(=O)OC2 62001455 GLTWPPIZWMOLKV-KPKJPENVSA-N 457.552 4.406 0 40 JIAB biogenic CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2c(cc1C)OCCCO2 64987181 ISFFQMJDAIIGCZ-UHFFFAOYSA-N 454.552 4.174 0 40 JIAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(F)cc4F)ccn3n2)cc1 67260986 VZWVLUMOYBTLLR-UHFFFAOYSA-N 450.489 4.271 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)c(C)c1 89568859 RCSKFYXTFYVBTK-UHFFFAOYSA-N 493.629 4.349 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(Cc3ccc4c(c3)OCCCO4)n2C)c(C)c1 101160916 SUGPWDYKCKQGIP-UHFFFAOYSA-N 452.580 4.223 0 40 JIAB COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101236481 CKVGSLAKNHETNL-HJOGWXRNSA-N 494.931 4.417 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102087381 YMGZLYJZDNKBBY-BXLRBYEISA-N 479.374 4.114 0 40 JIAB CC[C@@H](NC(=O)CN1C(=O)N[C@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 107324321 SMHWWVLHDQNFLY-ORHBMQHOSA-N 464.404 4.153 0 40 JIAB Cc1ccc(CN(C(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)C(C)C)o1 108203078 NMPXTFGWZBRGJX-UHFFFAOYSA-N 499.608 4.289 0 40 JIAB O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(Nc5ccc6c(c5)OCCO6)c(Cl)c4=O)(C3)C1)C2 217547980 QGIQWKQZPHNJTQ-NBSXXTPDSA-N 471.941 4.182 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223743145 SFSAHJNOKMDWBI-QHCPKHFHSA-N 452.595 4.423 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)cc1C 223793000 BYBQNHPKGFWWRT-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 224657555 BFLPNKXCJRAJCK-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCOC2CCCC2)cc1OC 224702616 PSSBSOWAGBQEMQ-SILNSSARSA-N 458.580 4.002 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCC1=CCCCC1)c1ccc(Br)c(Cl)c1 224868093 BXIROTVMGHDSLY-UHFFFAOYSA-N 463.825 4.265 0 40 JIAB COCc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 225189718 TWVXGGZITMXGIX-ZHZULCJRSA-N 452.532 4.321 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1OC 225619792 SYWFUHIMVHGDJS-QFIPXVFZSA-N 466.965 4.114 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 225736115 AGMDJQGWWWMPEQ-UHFFFAOYSA-N 486.619 4.299 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012073 NCEVVUIJDXGXDD-HDICACEKSA-N 482.654 4.165 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1 226073719 INSRKOYDOZSYON-UHFFFAOYSA-N 484.418 4.382 0 40 JIAB Cc1cccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@H]5C(=O)O)c(=O)c3Cl)CC2)c1C 245232156 PSDDTMXSHBUCNJ-PXZUCRDASA-N 497.039 4.076 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)COc3cccc(F)c3)CC2)C[C@H]1Cc1cccc(F)c1 257238889 HMZCDRKSKFJMNM-HSZRJFAPSA-N 470.560 4.452 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260740142 LPLIZKJESHLCLY-CABCVRRESA-N 497.842 4.481 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 260833414 WHTYJKWNJJTIGF-LSYYVWMOSA-N 483.612 4.052 0 40 JIAB CCN(Cc1ccccc1)C(=O)c1nc(-c2ccnn2-c2ccc(OC)cc2)n2ccncc12 306124814 CADWXQSJKIWMPK-UHFFFAOYSA-N 452.518 4.253 0 40 JIAB CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 408590144 JQIUTBNNQGURGR-UHFFFAOYSA-N 465.019 4.033 0 40 JIAB O=C(NCCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408598132 XFIWFXLKLVQUKA-OAQYLSRUSA-N 477.413 4.242 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)c(C)c2)cc1 408674950 NHUBOQRHYLGJNM-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)C(C)C)c1 409054098 MMNDHJKYBCFTSH-XMSQKQJNSA-N 465.623 4.220 0 40 JIAB CCc1ccc(N2C(=O)/C(=C/c3cc(Br)ccc3OC)N(CC(=O)OC)C2=S)cc1 409056621 HMRVBXFCQYFCOJ-PDGQHHTCSA-N 489.391 4.168 0 40 JIAB CCc1nc(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)sc1C 526052647 WIPNVGISCFFWKR-GFCCVEGCSA-N 470.426 4.180 0 40 JIAB Cc1nc(CN2CC[C@@]3(CN(C(=O)/C=C/c4cccs4)C[C@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106443 HMYYFBHWGIBQRG-LXZQHIELSA-N 495.674 4.349 0 40 JIAB COc1ccc([C@@H](NC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)C(C)C)cc1 589749577 QDXPYPKZEMVVTB-XDHUDOTRSA-N 479.577 4.416 0 40 JIAB COc1ccc(OC)c(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3cccc(c3)OCC2)c1 2037981132 WIYSQWUXAKFWRS-XNMGPUDCSA-N 482.621 4.388 0 40 JIAB COc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCC2)cc1 891183 MKRGNESEVGCFLO-UHFFFAOYSA-N 465.575 4.450 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OCC)c(OC)c2)n2ncnc2N1 938473 KSMCCAYOIXDZGK-KRWDZBQOSA-N 465.348 4.080 0 40 JIAB O=C(CN1CCC(C(=O)c2ccc(Cl)cc2)CC1)Nc1cccc(I)c1 1336494 WQUDBGIVHIWVTH-UHFFFAOYSA-N 482.749 4.478 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2148746 UIVPMZPWCVSNAC-OSPHWJPCSA-N 483.586 4.197 0 40 JIAB biogenic COc1cccc(C(=O)COC(=O)[C@@H](CC(C)C)N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c1 2249364 USPLDQDAZOIAOQ-LJQANCHMSA-N 478.328 4.439 0 40 JIAB O=c1c2ccc(Cl)cc2nc(SCc2cc(=O)n3ccsc3n2)n1Cc1ccco1 2651348 OOYSNOFFXRTJDZ-UHFFFAOYSA-N 456.936 4.053 0 40 JIAB COc1ccc(NC(=O)COC(=O)CSc2ccc(Br)cc2C)cc1OC 3265437 VRAMHWXVBPDUPE-UHFFFAOYSA-N 454.342 4.049 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCc4cccs4)cc3)ccc12 3368916 CSOSUZYFIWDBMN-UHFFFAOYSA-N 463.511 4.215 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 3500028 IWYUKVINOJDREL-GJZGRUSLSA-N 454.910 4.087 0 40 JIAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1cccc(Cl)c1 8607538 PFXPKAUDOIPRHR-UHFFFAOYSA-N 480.933 4.291 0 40 JIAB aggregator COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1F 8610069 MVRYGOVEEMHXTF-UHFFFAOYSA-N 456.543 4.473 0 40 JIAB O=C(CC1CCCCC1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 8763126 QXGIORGJKHSRIV-NRFANRHFSA-N 486.638 4.198 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1 8845331 UCSSWPPRESVZFR-OAHLLOKOSA-N 468.579 4.072 0 40 JIAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 8869390 DOOPCODXCZFLOJ-QHCPKHFHSA-N 451.519 4.418 0 40 JIAB CCSc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)s1 8902909 RDIYLZNMNATNEI-UHFFFAOYSA-N 464.001 4.163 0 40 JIAB Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 8915286 ZZYGOIINWVWMDQ-MRXNPFEDSA-N 480.369 4.238 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3C(=O)Cc3ccccc3)c(Cl)cc21 8995575 IFBLMRMPZQTNSB-UHFFFAOYSA-N 456.907 4.011 0 40 JIAB Cc1sc2ncn(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)c(=O)c2c1-c1ccc(Cl)cc1 9043958 DNADDAGTQINKLC-UHFFFAOYSA-N 479.945 4.325 0 40 JIAB CC[C@@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccccc1F 9095889 WGGHYPPUZUUJHZ-GOSISDBHSA-N 475.977 4.090 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(C)c3cc(N4C[C@@H](C)C[C@H](C)C4)c(F)cc3c2=O)cc1 9119273 BDKGXIBSVMHSKW-HOTGVXAUSA-N 458.555 4.001 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)[C@]1(n2cncn2)Oc2ccc(Br)cc2[C@@H]1O 9183715 XYZIPVSZWPSWKE-IRXDYDNUSA-N 455.095 4.009 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1Cc1ccccc1 9208854 RMIATZOIRKERQW-UHFFFAOYSA-N 491.592 4.475 0 40 JIAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1nc2ccccc2[nH]1 9219988 MOGZWCPDCLPFAK-CQSZACIVSA-N 475.599 4.466 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)ccc1Cl 9255653 DLDVQWJLTQACKO-UHFFFAOYSA-N 498.992 4.158 0 40 JIAB COc1ccc2cc(CNc3ccc(C)cc3)c(=O)n(CC(=O)NCCc3ccccc3)c2c1 9319998 DQRPNVCAEFSIEZ-UHFFFAOYSA-N 455.558 4.290 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328851 OANFKJWHLGDESF-FQEVSTJZSA-N 465.579 4.017 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2c1 9502180 XYWMSIHGDLFWAA-UHFFFAOYSA-N 466.603 4.224 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)c1 9525753 CIFCJHKWTUAXHC-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H]1c1nc2ccccc2s1 9531548 OHUMWYYTUXKCCW-OXQOHEQNSA-N 473.595 4.200 0 40 JIAB CCc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1 9599027 PDYWZGQQTFBASD-UHFFFAOYSA-N 465.619 4.400 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)Cc2ccc(Cl)cc2)cc1OC 9695008 QVFBUPTWWWKPAQ-UHFFFAOYSA-N 488.993 4.272 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2cc(-n3c(C)nc4ccccc4c3=O)ccc2Cl)c1 10186566 GRIXGOIZKPJEJI-UHFFFAOYSA-N 485.949 4.166 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c(C)c1 10447344 TWJVWTXBHDOTKK-UHFFFAOYSA-N 452.532 4.253 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692407 SQKJKRIOPRATSL-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11652558 AOZTYQKXVQOITR-INIZCTEOSA-N 461.740 4.033 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)cccc2s1 12140855 JFWXZYBJUZMJFZ-UHFFFAOYSA-N 459.637 4.144 0 40 JIAB COc1ccc(C(=O)NC[C@@]2(C)C[C@H](NC(=O)c3ccc(OC)c(OC)c3)CC(C)(C)C2)cc1OC 12402143 OAOTXEIIIYQSJM-NGOKVRLYSA-N 498.620 4.466 0 40 JIAB COCCn1c(SCc2ccccc2F)nc2cc(C(=O)NC3CCCC3)ccc2c1=O 12415123 YARPKPRLAYYESD-UHFFFAOYSA-N 455.555 4.147 0 40 JIAB Cn1ccnc1[C@H](NC(=O)COc1ccc(Br)cc1F)c1ccc(Cl)cc1 12506975 YTUDFRBSYMGPOZ-GOSISDBHSA-N 452.711 4.260 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)CC1 12687556 DOLLRANTBGKFIY-ZHACJKMWSA-N 474.605 4.159 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H](c2ccc(Cl)cc2)C2CC2)c1 12916123 RJJUEWPNXADFRX-GOSISDBHSA-N 471.804 4.234 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1Cc1cccs1 13121453 QJMYPTIQNJFJDG-HSZRJFAPSA-N 453.589 4.243 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1 13505665 QPEVMOPCWVZQDJ-XMMPIXPASA-N 472.561 4.270 0 40 JIAB FC(F)(F)c1cccc(N2CCN([C@H](c3ccccn3)c3nnnn3C3CCCC3)CC2)c1 13561805 QOEHFAJLKDNJRW-OAQYLSRUSA-N 457.504 4.114 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 13670890 FFWOECCHQPBPJK-UHFFFAOYSA-N 496.629 4.179 0 40 JIAB O=c1c(-c2ccccc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(CCCN1CCOCC1)C3 13727954 NQSUKXBORRJEPM-UHFFFAOYSA-N 474.479 4.353 0 40 JIAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 14577049 FHFCWGMAZQBJBT-RUZDIDTESA-N 466.578 4.441 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4Br)cc3)nc2s1 15772071 BBRQCUKKWAGJEI-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1F 16741292 ITNDAMFMHAJIQJ-HMAPJEAMSA-N 499.527 4.349 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc3c(s2)-c2ccccc2OC3)N2CCOCC2)cc1 18020425 QUNJNQHUQOEISU-NRFANRHFSA-N 450.560 4.119 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 19820642 NNLGQLDBMLPYNK-BJKOFHAPSA-N 455.514 4.100 0 40 JIAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c12 19822745 KZXNICLFRHENLN-UHFFFAOYSA-N 485.053 4.411 0 40 JIAB COc1cccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)c1 20050968 WRXOTVACDGVXCY-GOSISDBHSA-N 478.545 4.091 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccc(F)cc5)CC4)nc3C2)c(OC)c1 20101534 MZCYRVOMOPZJEH-SFHVURJKSA-N 476.552 4.181 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4ccc5c(c4)OCCO5)ccc32)c1-c1ccc(OC)cc1 20745173 ANRTZMRJMAEHKU-UHFFFAOYSA-N 454.486 4.043 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3ccc4c(c3)OCO4)cc(=O)n21 21800921 UITFRLQZNMYSEN-UHFFFAOYSA-N 496.911 4.077 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCNC(=O)C(c2ccccc2)c2ccccc2)cc1 22226893 BNBSEHYYFULXQR-UHFFFAOYSA-N 450.604 4.208 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 22231433 FWEDEXJSRRSWKI-RUZDIDTESA-N 464.587 4.225 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22431353 SONVAMBTQJJKCU-IBGZPJMESA-N 498.601 4.094 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)cc2)n1 22517831 DMUHKLMRDWQZGG-KRWDZBQOSA-N 468.579 4.289 0 40 JIAB Cc1cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)c(C)n1C1CC1 23968652 VRYIMARITULVHW-UHFFFAOYSA-N 475.618 4.154 0 40 JIAB COc1cc(CNC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)ccc1OC(F)F 24077261 ZPEMAISZLJYDLV-UHFFFAOYSA-N 494.491 4.475 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3c(C)nn(Cc4ccccc4)c3C)cc2)c1C 24589322 NEJIGYIJTSINPU-UHFFFAOYSA-N 457.534 4.471 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606498 FUTXURKGNPYAKD-IBGZPJMESA-N 456.589 4.367 0 40 JIAB C[C@@H](c1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)CCc2nnc(-c3ccsc3)o2)CC1 24868928 FSKPBEQWKPGKFM-HNNXBMFYSA-N 498.996 4.340 0 40 JIAB Cc1ccccc1-n1c(CSc2ccc(Cl)cc2Cl)nn(CN2CCOCC2)c1=O 28527408 WAGDBMJPUHXULL-UHFFFAOYSA-N 465.406 4.231 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1OC 30851506 HVTCQFIFTZLBDD-MRXNPFEDSA-N 454.548 4.023 0 40 JIAB O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCC[C@@H](c2nnc3ccccn23)C1 32904410 MCDGVXWFPRKBKA-QGZVFWFLSA-N 455.547 4.058 0 40 JIAB CSc1cccc(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 32996160 RTOABYWEKMALKN-UHFFFAOYSA-N 492.630 4.202 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1CC 33659381 XUCUCBQYHYOLEN-HNNXBMFYSA-N 471.558 4.058 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 34257912 JOPUQPAPCXEEHS-AHFVTIBXSA-N 463.537 4.010 0 40 JIAB biogenic COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCC(Cc3ccccc3)CC1)cn2CCC(=O)O 36365088 LOSGLQKKCMHKKR-VWLOTQADSA-N 450.535 4.205 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)c3ccc(N4C(=O)[C@H]5Cc6ccccc6CN5C4=O)cc3)c2c1 36569322 WAYRATFXCSEZFL-AREMUKBSSA-N 494.551 4.043 0 40 JIAB biogenic Cc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccc4c(c3)OCCO4)n2)cc1 38651861 XRFVHGFRRPAGJB-UHFFFAOYSA-N 469.544 4.370 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 44792524 SHCGXEUEOQTHIK-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccccc1C(F)(F)F 44839454 AUPIMNXSNUTMSB-UHFFFAOYSA-N 467.447 4.063 0 40 JIAB O=c1c2cc(-c3cccs3)nn2cnn1Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 49004386 WABDAUFKTFPDJB-UHFFFAOYSA-N 482.525 4.297 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1OC 67216201 RTELYDFXEWIGKK-UHFFFAOYSA-N 471.535 4.334 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CC=C(c5ccccc5)CC4)ccn3n2)cc1 67262480 NNXCZBIPEPNZKQ-UHFFFAOYSA-N 468.557 4.268 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)cc1 100833309 JUXVXGKFMYXHOU-BFYDXBDKSA-N 492.500 4.260 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101087623 YNRQTQJLUDNUCN-ZLNRFVROSA-N 464.905 4.408 0 40 JIAB O=C(NC[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21 199835033 MZWOXWRPQLEHGZ-LEWJYISDSA-N 472.541 4.297 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NCCC2=CCCCC2)cc1 217454958 XWILROLBTKWSPM-UHFFFAOYSA-N 458.580 4.217 0 40 JIAB O=C(NCCSC1CCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 222774220 CAWRUMRDRQNKGZ-INIZCTEOSA-N 479.495 4.327 0 40 JIAB C[C@@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222803481 OKUQXGFZAXHZFS-QFBILLFUSA-N 465.377 4.085 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccc2c(c1)CCCC2 223143746 ITRGSIIYDKOGFB-ZJSXRUAMSA-N 458.599 4.373 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 223244415 WELQOMXYMGQTBB-SJORKVTESA-N 461.400 4.332 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCOc1ccccc1C(C)C 223832984 OYYXEHQMWPEWGW-UHFFFAOYSA-N 488.650 4.121 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 224079673 YRLPYTNGJOXZOY-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224123815 HTTAEZWXKBSORF-FQEVSTJZSA-N 461.400 4.334 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCc3ccccc3)c(Cl)c2)cc1 224404592 MRGOPPGVWXVARN-UHFFFAOYSA-N 458.967 4.396 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3cc(Cl)cc(Cl)c3)S(C)(=O)=O)ccc21 225139694 FJFBLZDSGBCTOT-UHFFFAOYSA-N 488.418 4.355 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 225468009 RNAMYNMNAHRZIB-HXUWFJFHSA-N 493.629 4.071 0 40 JIAB CC(C)(C)NC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225895701 ARRDTPPIOZDKGL-UHFFFAOYSA-N 467.687 4.269 0 40 JIAB Fc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCc4ccccc4C3)n2)cc1 225947248 SHQOHDOYOWHMPZ-UHFFFAOYSA-N 462.598 4.265 0 40 JIAB CCc1ccccc1NC(=O)CN1CCC2(CC1)CN(S(=O)(=O)Cc1ccccc1)C(C)(C)C2 257303384 SGZQEYMXUNKECK-UHFFFAOYSA-N 483.678 4.284 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1)Nc1ccccc1 260852722 ZEJVKKWKAGSITP-NIJXNBFTSA-N 475.618 4.063 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)C2CCCCC2)cc1OC 408614110 YKZKZLQCFQPBAX-HXUWFJFHSA-N 488.650 4.165 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)c1ccccc1 408627157 YCNHHIPLVOBCGX-SFHVURJKSA-N 485.005 4.343 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3C)C(=O)[C@H]2C1 408650866 BUDUDHPSCORNPB-HOJAQTOUSA-N 492.959 4.453 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4Cl)c3)C(=O)[C@@H]2C1 408655520 DHMNAAAJQMPGBH-FHLIZLRMSA-N 454.910 4.061 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccc(Cl)cc1Cl 408657667 HKKCPXLMQSWUHA-NRFANRHFSA-N 497.334 4.383 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1cccs1 408658036 UPLPKWKPKPCNSQ-LFSCOCTRSA-N 475.353 4.102 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 408661764 HPAVWYNRYKQLGT-UHFFFAOYSA-N 459.502 4.272 0 40 JIAB CCOc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 408697305 IRYPSCHPTPBAAQ-UHFFFAOYSA-N 464.587 4.389 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3C(=O)NC(C)C)c2)CC1 408701756 FHJVZRFGGGBHGK-UHFFFAOYSA-N 478.014 4.151 0 40 JIAB O=C(CSc1nc(O)cc(=O)n1-c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1 408880440 HVWISBOLHZHVKE-UHFFFAOYSA-N 461.518 4.075 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccccc3OC)OC2=O)ccc1OS(=O)(=O)c1ccccc1 408949562 FRIGBMLBCRHQPW-HKWRFOASSA-N 479.510 4.206 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 409129091 IRMZOBNCEKJPLP-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OC(F)F 409358000 JNSIZYCGVYJORU-SXGWCWSVSA-N 452.410 4.111 0 40 JIAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C(=O)NCc3ccccc3)C[C@H]21 514289678 NKLNUCFRHSYVCT-VWNXMTODSA-N 463.484 4.059 0 40 JIAB biogenic,in-vitro CC(C)c1snnc1C(=O)NC1CC2(CCN(Cc3ccc(OCC(F)F)cc3)CC2)C1 585104337 ZHZPHUZPYCTSAQ-UHFFFAOYSA-N 464.582 4.480 0 40 JIAB COc1ccc([C@H]2CN(C(=O)c3ccc(Cl)c(N4CCCCC4)c3)CCN2C(C)=O)cc1 585261949 GRKCARPDQMFICU-XMMPIXPASA-N 455.986 4.385 0 40 JIAB Cc1ccc(OC[C@]2(O)COCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)cc1 585281446 ZZEIBUMZYFBMPH-MUUNZHRXSA-N 479.621 4.036 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCC[C@@H]3C)n2-c2ccccc2)n1 925106 DCPADIGWCBGURJ-SFHVURJKSA-N 468.652 4.460 0 40 JIAB COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 3252227 WKLCXRHOQHFZAQ-UHFFFAOYSA-N 468.509 4.470 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(COc2cccc3ccccc23)o1)c1ccccc1 6546450 WSMCFKYSAGCMOZ-UHFFFAOYSA-N 477.542 4.490 0 40 JIAB CCCCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)CC1 8582709 OSQXCEIJJICKMP-UHFFFAOYSA-N 456.978 4.305 0 40 JIAB CCOCCCNc1nc2c(S(=O)(=O)c3ccc(CC)cc3)nnn2c2ccc(Cl)cc12 8604491 WRSZUMXVOLDKMI-UHFFFAOYSA-N 473.986 4.165 0 40 JIAB Cc1oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc2c(=O)c1Oc1ccc(F)cc1 8735623 WZGCMQFFRFQTLA-UHFFFAOYSA-N 477.444 4.457 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)c4ccc5c(c4)NC(=O)CO5)cc3)ccc12 8824186 RMTJDAXQQSJFCR-UHFFFAOYSA-N 499.475 4.051 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1 8987877 QEHSKYUEBBIZFQ-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2SCC(=O)N2CCNC2=O)c(C)c1 9056128 RDLNXJUENXKCJS-UHFFFAOYSA-N 471.586 4.272 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C 9126803 WUXJMXVPQSWHGQ-GOSISDBHSA-N 488.510 4.318 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1nc2c(F)c(F)c(F)cc2s1 9217956 REWOYEBEFFTQIR-UHFFFAOYSA-N 462.482 4.433 0 40 JIAB COc1ccc(OC)c([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1 9382268 NDEZBQDOABQUSY-HXUWFJFHSA-N 485.587 4.128 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N(C)CC(=O)Nc4ccccc4Cl)c(=O)c23)s1 9465902 QZUGXFNMOGZKJL-UHFFFAOYSA-N 487.006 4.245 0 40 JIAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21 9519380 QEWSGOOTWSQONE-UHFFFAOYSA-N 461.440 4.230 0 40 JIAB O=S(=O)(c1ccc(SCc2csc(COc3ccc(F)cc3)n2)nc1)N1CCCC1 9789255 XCJVXPSIMKVBSK-UHFFFAOYSA-N 465.597 4.333 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCc1nnc(-c2ccccc2)o1 9883097 SWRFNDHZXPPASX-NTCAYCPXSA-N 487.537 4.245 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10362164 NZTUSYMDJIZJTB-INIZCTEOSA-N 496.029 4.062 0 40 JIAB CSc1nnc(-c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)o1 10434379 MQEGOELGWVFUTD-UHFFFAOYSA-N 478.983 4.149 0 40 JIAB COc1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(OC)cc1Cl 10851693 MLUOEHCMONETTI-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(C)n1CCC1=CCCCC1 11316160 TZWMOYZEYQPSCV-NDEPHWFRSA-N 491.588 4.417 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1 11757709 MPMWMZCXXVRXBK-UHFFFAOYSA-N 484.018 4.255 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)c1 11766868 SVPCZEQXXFIDEQ-ISKFKSNPSA-N 467.481 4.358 0 40 JIAB biogenic CCOc1cccc2cc(-c3cc(=O)oc4cc(OCC(=O)OC(C)C)ccc34)c(=O)oc12 11866256 MZRMKKLPOAFOLE-UHFFFAOYSA-N 450.443 4.296 0 40 JIAB biogenic CC1(C)Cc2c(sc3c2c2nc(-c4cccs4)nn2c(=O)n3CC(=O)Nc2ccccc2)CO1 12389437 NBTHRZPCNPPOMW-UHFFFAOYSA-N 491.598 4.324 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12521744 WBQWSRCAQUEHSZ-QGZVFWFLSA-N 460.559 4.173 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3ccc(OC(F)F)cc3)c(C(=O)N3CCOCC3)sc2n1 12562863 YXIADGWKKUOOOO-UHFFFAOYSA-N 461.490 4.239 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(Cc3ccco3)[C@@H]3CCS(=O)(=O)C3)c2n1 12607275 AOFIOEGCMWWYKP-CQSZACIVSA-N 483.373 4.038 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCN(Cc4cccc(C)c4)CC3)o2)cc1 12608941 RTMAQAHXVRACOX-UHFFFAOYSA-N 479.650 4.328 0 40 JIAB CN(C(=O)CSc1nnc(NC2CC2)s1)[C@]1(c2ccccc2Cl)CCCCC1=O 12768943 YKQHAXLRXHLYNI-FQEVSTJZSA-N 451.017 4.355 0 40 JIAB CC(=O)c1sc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)nc1C 12769928 DQKXHEMNHIISJJ-UHFFFAOYSA-N 499.614 4.123 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)OCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 12780305 WLXMGLMMTQKJFL-WMZHIEFXSA-N 497.548 4.156 0 40 JIAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 13128778 MJHXJVSFZVNOIP-DEOSSOPVSA-N 471.582 4.369 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccc(C)cc4)n3)CC2)cc1 13139789 NFHDFALUBQEZOK-UHFFFAOYSA-N 457.621 4.024 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@H]2CCCO2)C(=O)Cc2cccs2)cc1OC 13151193 PIYGSHXGPWDCCQ-CJFMBICVSA-N 486.634 4.116 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(C[C@H]2CCCO2)C(=O)Cc2cccs2)cc1 13505935 JBTMEQPWSZLPAH-ZEQKJWHPSA-N 478.614 4.365 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F 13506989 FXEKPIOAVGYVMQ-RUZDIDTESA-N 477.536 4.290 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Br)cc1F 14271056 UBVAYNJEIIJMTQ-UHFFFAOYSA-N 462.138 4.486 0 40 JIAB COCCCN1C(=O)c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H]1c1ccc(O)c(OC)c1 15920707 JIGVUOOOLIDASS-NRFANRHFSA-N 472.339 4.135 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 16694917 FJJFMEPCENYZKS-HNNXBMFYSA-N 482.509 4.016 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCc3csc(NC(=O)NC4CCCCC4)n3)CC2)c1 16978893 DCQLMNRUUBAARD-UHFFFAOYSA-N 455.628 4.187 0 40 JIAB O=C(CSCc1ccc(Cl)s1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 18948332 SEENOLAYFAVRSA-UHFFFAOYSA-N 450.969 4.492 0 40 JIAB O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19893145 PFVDCOVKDKLZCS-UHFFFAOYSA-N 468.523 4.324 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(OC)cc3)CC2)cc1Cl 20018515 SRAQRFYNZHMSQW-INIZCTEOSA-N 481.014 4.025 0 40 JIAB Cc1ccc2c(COC(=O)c3ccc4c(c3)S(=O)(=O)N=C3CCCCCN34)cc(=O)oc2c1C 21457572 JRCRAZMSYCYRBO-UHFFFAOYSA-N 480.542 4.248 0 40 JIAB O=C([C@@H]1CCS(=O)(=O)C1)N(C[C@@H]1CCCO1)c1nc(-c2ccc(Cl)cc2Cl)cs1 21589723 AXJIUXNXYAGNNL-OCCSQVGLSA-N 475.419 4.064 0 40 JIAB CCC[C@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3cc(OC)cc(OC)c3)N2C1=O 21936310 AHOVLKSRKYVJJL-JLTOFOAXSA-N 466.563 4.223 0 40 JIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@H](c1ccsc1)N1CCc2ccccc2C1 22767507 PPFAWDVWSRBNPY-JOCHJYFZSA-N 456.633 4.451 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 22843802 KKHIXEVQNOPUED-UHFFFAOYSA-N 493.917 4.474 0 40 JIAB COc1ccc(OCCN2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)cc1 22931678 VXCRGCHGZJUNPP-UHFFFAOYSA-N 451.611 4.058 0 40 JIAB Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)s3)nc12 22998202 IAQKBAUZDCMCGB-UHFFFAOYSA-N 466.426 4.408 0 40 JIAB COc1cccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)c1OC 23528249 QHNYKSFUSZZIHV-UHFFFAOYSA-N 472.538 4.224 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1C(=O)N1CCC(C)CC1 26119333 RHUXLLZUWFYIAQ-UHFFFAOYSA-N 461.609 4.040 0 40 JIAB CCOc1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2N2CCN(C)CC2)cc1 26442084 QETDJJGPOMQODT-GYHWCHFESA-N 473.440 4.494 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 30867076 MLMJPYPKLVTOLD-SFHVURJKSA-N 473.378 4.353 0 40 JIAB CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32999993 NKOGTSBCIFDBFW-GOSISDBHSA-N 483.922 4.249 0 40 JIAB COc1cccc(NC(=O)CSc2cc(C)c3cc(S(=O)(=O)N4CCCCC4)ccc3n2)c1 33087656 FQUJFKUJKSKOEA-UHFFFAOYSA-N 485.631 4.457 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2CC)cc1 33459226 PBEPJGFGSBJKJR-HNNXBMFYSA-N 455.559 4.221 0 40 JIAB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33715882 PUSREACFDNWXQI-BSHLNLAJSA-N 454.563 4.303 0 40 JIAB C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1cccc(Br)c1 33778699 VKHLKKBZHOJVBM-SECBINFHSA-N 452.157 4.061 0 40 JIAB CCOCCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1cc2ccc(C)cc2[nH]c1=O 35313585 VCUPBUFMKMAUDO-VWLOTQADSA-N 495.645 4.102 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)NCc1ccccc1Cl 35399636 AIDKNWWQOUMBEK-UHFFFAOYSA-N 456.933 4.369 0 40 JIAB COc1ccc(-n2cc(-c3nc(-c4ccc5c(c4)OCO5)no3)c3ccccc3c2=O)cc1OC 38487255 YCCSPHUXTXEWFJ-UHFFFAOYSA-N 469.453 4.454 0 40 JIAB COCc1nn2c(ncc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40397821 OVRPRIYUZYFKCH-QFIPXVFZSA-N 488.931 4.379 0 40 JIAB CC(C)Cn1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Br)cc(=O)n21 41076911 JPSSJFUINOAFCX-UHFFFAOYSA-N 496.365 4.141 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccc(F)c(Cl)c4)c3)cc(=O)n2o1 41089585 DSNHWTNLVGXYMM-UHFFFAOYSA-N 469.856 4.306 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(-c3nn(CC)c(=O)c4c3CCCC4)ccc2OC)cc1 46027831 YIDNNDZYEXTFCH-UHFFFAOYSA-N 483.590 4.017 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1 57416964 FJIOSSDKZUMSQZ-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(Cl)c2C)c1=O 57493495 UWINIDYWJIAMRB-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB Cc1cc(N2CCN(c3nc(-c4cccs4)nc4sc(C)c(C)c34)CC2)n2ncnc2n1 58156822 QVLKBCPRWBZEHM-UHFFFAOYSA-N 462.608 4.109 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N[C@@H](c1ccccc1)c1nc2ccccc2n1C 62580289 UOZZGSGFMDFSMI-NRFANRHFSA-N 486.391 4.412 0 40 JIAB CC1(C)[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)NCc1ccccc1 67890368 HZSOMQPKEHCKFW-KCWPFWIISA-N 487.648 4.453 0 40 JIAB biogenic,in-vitro CCc1nc(C(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)nn1-c1c(Cl)cccc1Cl 68812440 JOYRVFKMZVYSKQ-CYBMUJFWSA-N 499.362 4.180 0 40 JIAB COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)[nH]c2c1 96222873 OYXDFXLKFXUXPJ-LJQANCHMSA-N 481.460 4.457 0 40 JIAB biogenic COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)cc1 100901936 QSLWCGBKRYOZIA-CKZWKVAMSA-N 490.606 4.123 0 40 JIAB COc1ccc([C@@H](CNC(=O)CN2c3ccccc3[C@@H](C(N)=O)C[C@@H]2C)c2c[nH]c3ccccc23)cc1 109019171 RJOPHKPUZPBPFF-PNTFMKQHSA-N 496.611 4.292 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(=O)c1ccccc1 222631588 LFNAYDKRBUINIC-UHFFFAOYSA-N 492.597 4.282 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccncc2)cc1OC 222808947 HHHIKXCODOKUSJ-GOSISDBHSA-N 481.980 4.028 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1F 223029858 AXHLQUGKFKPRFI-OAHLLOKOSA-N 467.404 4.375 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1 223196366 SWVLMJPWVCIKGM-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)cc1 223389400 MICBAKVZUYJIIL-UHFFFAOYSA-N 480.612 4.154 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223489217 ILCGLLACDPHXNE-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223563102 HIFZEVMGEJHXSD-HHHXNRCGSA-N 460.574 4.161 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224758170 JAJVAUWPMZLJER-HNNXBMFYSA-N 480.999 4.050 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 225188894 KMZHKWMOPDPHEW-XMMPIXPASA-N 456.558 4.469 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(Cl)cc2)cc1 225382344 SHKHLWWNBGJUTQ-UHFFFAOYSA-N 483.055 4.336 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSC1CCCC1)c1cc(Cl)ccc1Cl 225732788 PCBBCVQWYSXFBR-UHFFFAOYSA-N 453.457 4.332 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 225780457 BNSAKIYTNIZVNW-NSHDSACASA-N 450.866 4.161 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC(c3cncc(-c4nc(C)c[nH]4)n3)CC2)cn1 257319153 VQZFOCDTYQPVDI-UHFFFAOYSA-N 468.561 4.189 0 40 JIAB C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CC(=O)N(CCO)Cc3cccnc3)ccc2O1 257342477 ZOUKCNIQEZJPDU-SANMLTNESA-N 450.966 4.235 0 40 JIAB COC[C@H](C)NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 408563773 PITVLSQXFRIHMT-FQEVSTJZSA-N 468.575 4.134 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1 408579165 NHHWKIBJLGNVDP-FQEVSTJZSA-N 491.613 4.306 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408645783 IHLDHJZMRYTIOP-ONGXBYRLSA-N 468.937 4.152 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O 408662860 NXFPDJJDKIRJJW-QGZVFWFLSA-N 463.317 4.330 0 40 JIAB Cc1ccc(C)c(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408663784 NUALUVAOBKFWLG-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408664965 ZAAPUIJNPBGUKE-LATRNWQMSA-N 471.340 4.265 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1F 408694028 HJWFLHZFZFKNHD-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB Cc1ccc([C@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057497 GQWUYUCPKBCPJY-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409151710 HGNJRIYXSNNOSL-NRFANRHFSA-N 451.596 4.464 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 409168865 UQFXTIHFAYQKOQ-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccccc4OC)C3=O)o2)cc1 409344906 LLHVCSOQVPLCIU-FYJGNVAPSA-N 492.509 4.417 0 40 JIAB Cc1ccc(NC(=O)N(C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)c(OC[C@H]2CCCO2)c1 517110376 FBKHEYYWLJQNDI-AZUAARDMSA-N 482.499 4.475 0 40 JIAB OC1(COc2ccccc2F)CCN(Cc2ccc(OCCn3cc(Cl)cn3)cc2)CC1 585279624 DSXXRKQCCIPZQY-UHFFFAOYSA-N 459.949 4.161 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 922770 LLVBVAOAINJMAX-UHFFFAOYSA-N 490.691 4.283 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@@H](C)C2 951588 LRHRSZDEJUTPFD-JLTOFOAXSA-N 468.575 4.309 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 1339385 ILVWDFQYZCGGCL-XMMPIXPASA-N 489.532 4.316 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1 2094630 ZMWIDXDOAPKXDY-RPLLCQBOSA-N 451.526 4.062 0 40 JIAB biogenic COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccccc1 2230510 GBURHRZQAPBPFY-UHFFFAOYSA-N 474.542 4.445 0 40 JIAB Nc1c(C(=O)NCc2ccc(F)cc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2262785 DJVLSUNVANQACT-UHFFFAOYSA-N 469.476 4.013 0 40 JIAB O=C1/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc2N1Cc1ccccc1Cl 2374114 JBHIYQMBNUZOMU-MRCUWXFGSA-N 488.931 4.075 0 40 JIAB CC(C)N(C(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)C(C)C 2623974 HGBNUOVYBMVBML-UHFFFAOYSA-N 452.580 4.460 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)NCCc1ccc(F)cc1 2649310 KMFCUKQTMVHIAE-UHFFFAOYSA-N 460.914 4.309 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc(-c3ccncc3)o1)CC2 2649696 JXPKNEHGOZFDDZ-XMMPIXPASA-N 488.569 4.415 0 40 JIAB Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@H](C)Cn3cc(Br)cn3)c2C)cc1 2732911 FVRQJNCLNLQVQJ-CQSZACIVSA-N 486.443 4.489 0 40 JIAB COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCC(=O)[C@@H]4CCCC[C@H]43)c2n1 2792209 CXUYXNNNFDSDTE-CRAIPNDOSA-N 454.477 4.316 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 3367584 NMMQDXCIGJNJPK-MBNYPGIVSA-N 455.576 4.388 0 40 JIAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)o1 4144702 NOICGHVTQFVSER-UHFFFAOYSA-N 452.488 4.075 0 40 JIAB CCOc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1cccs1 4473711 KYTMIRFKTASEAC-HXUWFJFHSA-N 469.588 4.270 0 40 JIAB COc1cc2cc(CN(CCCN(C)C)C(=S)Nc3ccc(C)cc3C)c(=O)[nH]c2cc1OC 6195332 XGLQNVDCYCAECI-UHFFFAOYSA-N 482.650 4.313 0 40 JIAB CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc(I)o4)cc3n2)cc1 8384518 MSWCRNZPCGKWDL-UHFFFAOYSA-N 474.258 4.269 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 8614000 ZGOPGFQEYJOMCW-UHFFFAOYSA-N 470.978 4.073 0 40 JIAB biogenic Cc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1S(=O)(=O)N1CCCCCC1 8696075 BTCGXZHPIJJNKU-UHFFFAOYSA-N 470.620 4.234 0 40 JIAB O=S(=O)(Nc1cccc(-c2nnnn2C2CC2)c1)c1cc(Br)ccc1Br 8725670 NSPGTNVKFSFPOR-UHFFFAOYSA-N 499.188 4.001 0 40 JIAB O=C(COc1cccc2ccc(N3CCN(c4ccccc4)CC3)nc12)NCCc1ccccc1 8769768 QRSFYVFHMSOHKG-UHFFFAOYSA-N 466.585 4.299 0 40 JIAB Cc1occc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2n1 8834030 WIUYQHXEDKVTMI-STZFKDTASA-N 451.511 4.120 0 40 JIAB O=C(CSc1ccc2ccccc2n1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 8896512 DWWLVQKYNZHCFD-UHFFFAOYSA-N 461.996 4.404 0 40 JIAB COc1ccccc1C(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9058665 DBUXXLWNDUYMCQ-BLFHIAQRSA-N 455.551 4.230 0 40 JIAB biogenic O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccc(F)cc1 9126873 GBIODHKEORYIQE-UHFFFAOYSA-N 474.457 4.446 0 40 JIAB CCCCc1ccc(-n2nnnc2SCc2nc(-c3ccc(OC)cc3OC)no2)cc1 9218173 VADJPMJQHYPTMH-UHFFFAOYSA-N 452.540 4.364 0 40 JIAB COc1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc(OC)c1OC 9614787 PVWUDGCWTCCNDE-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)NCc1ccccc1 9788932 SHCAOXXFAPBOOT-OAHLLOKOSA-N 453.951 4.488 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(Cc2ccccc2)o1)c1ccc2c(c1)OCCCO2 10025050 VRCOQQKHXJBBRT-QHCPKHFHSA-N 453.564 4.427 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc(C)n1C1CC1)CC2 10028458 UJRRPNSYRDIIDU-DEOSSOPVSA-N 464.591 4.205 0 40 JIAB COc1ccc(OC)c(-n2c(SCCC(C)C)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 10139529 PAYPHOXZTVZYHX-UHFFFAOYSA-N 490.651 4.340 0 40 JIAB Nn1c(COc2ccccc2F)nnc1S[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 10276346 FJJOIMOQGOQFIK-OAQYLSRUSA-N 467.501 4.321 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c(c2=O)SCC3)c1 12140565 XYDZWZMTMLWFHT-UHFFFAOYSA-N 455.580 4.045 0 40 JIAB O=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2cccc2[C@H]1c1ccc(Cl)cc1Cl 12361546 JWLOULXQQCEUMC-OAQYLSRUSA-N 465.358 4.360 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 12532374 QPIAALBRLDDQQW-GTYSZEQSSA-N 489.465 4.329 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2ccccc2)cc1OC 12715921 PPSVUGZRGOXGMX-RUZDIDTESA-N 474.561 4.331 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1OC 12715950 NDRNEEHHEVBLEI-RUZDIDTESA-N 492.551 4.470 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCC2)cc1 12729400 GNYXYYOQGJAQLA-AREMUKBSSA-N 493.629 4.371 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H]3CCCC3=O)n2Cc2ccccc2)c1 12769058 USQHQLIITPNYJF-QFIPXVFZSA-N 484.647 4.238 0 40 JIAB Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N(C)Cc1ccc(Cl)cc1Cl 13018856 OQEHUXCRXFWPDA-UHFFFAOYSA-N 451.379 4.408 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)N[C@H](C)c1ccc(Cl)cc1Cl 14200405 JNJODGWEEORRBG-KGLIPLIRSA-N 458.411 4.230 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Cl)cc2)CC1 14291175 XCFOTLGAXBOOHH-UHFFFAOYSA-N 450.366 4.316 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)ccc21 15595082 IZAPRCUMFNJAFL-UHFFFAOYSA-N 451.548 4.326 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccccc2)cc1OC 16284943 UZGZNFMPFGVYIP-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16741593 CSCXTMUUPHUEQB-IBGZPJMESA-N 492.484 4.436 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16964195 YRMQLSIQRBNSGK-UHFFFAOYSA-N 458.967 4.087 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)C1(CC(=O)N2CCOCC2)CCCC1 17741214 FCTBEIYPONIHHM-UHFFFAOYSA-N 477.554 4.070 0 40 JIAB Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)cnc32)c1 18224771 FTSSBLXSTMDENS-UHFFFAOYSA-N 477.322 4.060 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(c2nc3ccccc3o2)CC1 21380956 LZBGCLUGPXHNJR-UHFFFAOYSA-N 461.349 4.448 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22428031 DDJBGHZKODWLSH-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 22429185 JOHPSBDKYZTYHK-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 22527760 SMDXVSBDNHSXJW-UHFFFAOYSA-N 483.634 4.271 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(Cl)c2Cl)cc1 22537378 VLKUVQCBKWMAJX-UHFFFAOYSA-N 455.392 4.343 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4ccc5c(c4)OCCO5)ccc32)c1-c1cccc(Cl)c1 22610703 ATPHTQHDXKHVOR-UHFFFAOYSA-N 459.893 4.082 0 40 JIAB Cc1ccc(-c2c(C)sc3nc(CN[C@@H](CN4CCOCC4)c4ccccc4)[nH]c(=O)c23)cc1 22788903 WBUASYBHEXARAK-QFIPXVFZSA-N 474.630 4.432 0 40 JIAB CCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c2=O)cc1 23119047 CDAPCVPYMHUZHF-UHFFFAOYSA-N 471.604 4.019 0 40 JIAB CC(=O)c1ccc(N2CCN(C[C@H](O)CO[C@H](c3ccccc3)c3ccccc3C)CC2)cc1 23389334 RRILBAJUSDBCJQ-LMSSTIIKSA-N 458.602 4.487 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N(C)[C@H](C)c3ccc(F)cc3)c2c1C 24528003 KNRBABXSYNVABZ-MRXNPFEDSA-N 472.586 4.345 0 40 JIAB CCN(Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C[C@H]1COc2ccccc2O1 24771863 DSZLIQQBGWCMQM-KRWDZBQOSA-N 451.523 4.453 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc2cn[nH]c12 24836082 QBKLZNSOSLVCJS-UHFFFAOYSA-N 496.511 4.321 0 40 JIAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)C1=O 25066245 XHCSIISQPKVOMB-HFZDXXHNSA-N 457.555 4.334 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(NC(=O)[C@@H]2CCCO2)cc1)OCc1ccccc1 30172554 SUNYMPKCMBGVHA-DQEYMECFSA-N 487.556 4.280 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3)n2)cc1 32616439 OTYNOKDVJBCEMR-LJQANCHMSA-N 476.558 4.027 0 40 JIAB O=C(COc1cccc(-c2nnc3n2CCCCC3)c1)Nc1ccc(I)cc1 32866065 FPLZJDNYNPVTFA-UHFFFAOYSA-N 488.329 4.294 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4cc(F)ccc4C)c3c2=O)cc1 35371879 BRKFEGVYZZKMCY-UHFFFAOYSA-N 470.504 4.494 0 40 JIAB FC(F)(F)Oc1cccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1 35425325 GHDKDPDOUWWOHU-IBGZPJMESA-N 475.471 4.204 0 40 JIAB biogenic,in-vitro CCOc1cc([C@H]2CC(=O)N=C3NC=NN32)cc(Br)c1OCc1ccccc1Cl 38200772 NADWTVMCHYVTAD-MRXNPFEDSA-N 477.746 4.256 0 40 JIAB CS(=O)(=O)N1CC[C@@H](C(=O)N(Cc2ccccc2)Cc2ccccc2)Oc2ccc(Cl)cc21 38833126 IDTATWGSJISMAE-DEOSSOPVSA-N 485.005 4.486 0 40 JIAB Cc1ccnc(NC(=O)C2CCN(Cn3nc(COc4ccccc4Cl)n(C)c3=S)CC2)c1 40149200 OGOSALZMOUZLQA-UHFFFAOYSA-N 487.029 4.195 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Oc1ccc(OCc2ccncc2)cc1 40150595 MPFRFBQMSCZPSQ-UHFFFAOYSA-N 471.439 4.272 0 40 JIAB Cc1sc2nc(-c3ccccn3)nc(NCC(=O)N3CCC(O)CC3)c2c1-c1ccccc1 48235127 IRLBDVPEVRBIFB-UHFFFAOYSA-N 459.575 4.124 0 40 JIAB CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 57316620 AKBVVYMDWRPZDA-UHFFFAOYSA-N 452.624 4.071 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472946 OYFZFJYGSVZUHX-IBGZPJMESA-N 475.976 4.002 0 40 JIAB O=C(CNc1cccc(OC[C@H]2CCCO2)c1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 57769954 ZOISNRCPJOTUNV-PKTZIBPZSA-N 452.551 4.181 0 40 JIAB O=C(CN1CCN(C(=S)NC2CCCCC2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 58160869 MVOKQPLJHMUQSL-UHFFFAOYSA-N 462.969 4.122 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 64165584 NQBXAZUVKPFFEI-LCAJTWGOSA-N 471.985 4.476 0 40 JIAB COc1ccc(-c2nc(C)cc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n2)cc1 67257711 NDZGLQSAOCWDDI-UHFFFAOYSA-N 455.536 4.217 0 40 JIAB Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)nc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1 72203731 NRBWQIIJRBKUCD-UHFFFAOYSA-N 492.617 4.342 0 40 JIAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)NC[C@@H]2CCCN(Cc3cccs3)C2)CC1 78718320 XJPMVHOTUMRTPO-KRWDZBQOSA-N 491.057 4.379 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)[C@H](C)C1 85909408 LWNJXRFVKUGEFA-HZPDHXFCSA-N 484.984 4.154 0 40 JIAB Cn1/c(=N/C(=O)CSCC(=O)N2CCCc3ccccc32)sc2cc(Br)ccc21 100825419 PBCTZYCNVGJQFR-LNVKXUELSA-N 490.448 4.142 0 40 JIAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4[C@@H](c5ccco5)c5sc(=O)[nH]c5S[C@H]34)[C@H]2C(=O)N1c1ccc(Cl)cc1 102710571 QBMOWYYXFKRTOK-YJOAZALTSA-N 484.986 4.361 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(s/c(=C\c3ccc(C)o3)c2=O)=N1 111472299 YRDMTALYOCQWMN-FCKOQQNDSA-N 469.566 4.084 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(F)cc2)cc1OC 113935976 XFFJKHBQJCXECF-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB CCOc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccccc2)cc1 223187444 RHMZMAOCEZDFTI-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223343303 XKMSFBHGJWCCGL-CYBMUJFWSA-N 467.013 4.014 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1cccc(C(F)(F)F)c1 223347973 LEUOXORONWGFPJ-UHFFFAOYSA-N 484.540 4.138 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223366895 OHDWWIPPOSJQTR-VPUSJEBWSA-N 458.558 4.131 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223546785 OFASUIUBTVGUAA-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1nc(-c2cccc(Br)c2)no1 223647635 QFSXLHKLHGXZAJ-UHFFFAOYSA-N 477.167 4.426 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 224057683 KDOIBDHQLJOGMB-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1cccc([C@H](CC(=O)O)NC(=S)Nc2nc(C)cc(Nc3ccc(F)cc3)n2)c1 225228684 ICQJOQLAJFLIBQ-SFHVURJKSA-N 455.515 4.179 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)c2ccccc2O1 225643973 LTZWWVGQHISILN-AUSIDOKSSA-N 486.634 4.295 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225666505 KSCLWMPCYUYMRG-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)N3c4ccc(Br)cc4C[C@H]3C)CC2)c1 225924294 UOXAHKHCZJBEQX-QGZVFWFLSA-N 491.451 4.444 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)NS(C)(=O)=O)cc1 225957541 DPKKCHSJUMWSFU-JOCHJYFZSA-N 486.977 4.199 0 40 JIAB CC1(C)CC(C(=O)N[C@H](CCN2[C@H]3CC[C@H]2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1 253394026 YHEMYMWBIDVLAL-CCDWMCETSA-N 479.665 4.057 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@@H]3O[C@H]21 257294984 QWNDLQPZUMHEGF-WVIBYCHQSA-N 478.589 4.476 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2ccc3ncccc3c2)CC1 257322596 WGPVMNHSZPGWST-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB O=C(CN1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 257338026 YVMPAOBSWOPAHX-GMAHTHKFSA-N 459.384 4.228 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1c(C)ccc2nsnc12 408571313 ACFQTKVFGRONIG-UHFFFAOYSA-N 451.371 4.206 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 408602972 DOPUBMUWKCVBLW-AREMUKBSSA-N 493.585 4.072 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 408616275 FQHNYYBFYLETJA-UHFFFAOYSA-N 479.602 4.387 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccc(F)cc1 408643359 FVIDUQMPOBQTMH-MFRYECHYSA-N 489.330 4.404 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]2C1 408658914 JHQSITTURUVFSF-JLSDUUJJSA-N 488.462 4.427 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408671906 YJENUAZXGNFEAJ-OALUTQOASA-N 499.361 4.233 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408682886 KGGREUOJKJQTFF-GOSISDBHSA-N 450.926 4.134 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)CC1 408695483 VOSQUSHMOPKSOY-UHFFFAOYSA-N 484.449 4.197 0 40 JIAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC[C@@](C)(C3=O)C4(C)C)cc2)cc1 408722525 VIOWCTVCGVFWGQ-YKSBVNFPSA-N 454.548 4.006 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)c1 409166093 CEZQZTZMOASZMG-UHFFFAOYSA-N 499.612 4.120 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 409364241 WJFYZJLVRNUMBW-CQSZACIVSA-N 477.512 4.364 0 40 JIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCc4nccn4C)cc3)C2)c1 585271199 TZCTYKLIMPCOFK-VWLOTQADSA-N 455.986 4.367 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)c2ccc(N(C)C)cc2)Cc2cc(F)c(F)cc21 643581215 DSHBUCVSQMMJLX-UHFFFAOYSA-N 472.580 4.142 0 40 JIAB Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC(F)(F)[C@@H](CO)C3)c12 1556756769 BAARKAIOGIQKDK-CQSZACIVSA-N 455.383 4.307 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2c(F)cccc2F)Cc2ccccc21 2037885114 ZRWVLEBJSYLEMH-UHFFFAOYSA-N 480.577 4.489 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc(C)c1Cl 2037912080 GAZBPEKVAHQVDP-NRFANRHFSA-N 459.942 4.220 0 40 JIAB Cc1ccc(CN(CC(=O)N2CCCCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1 622586 OQNJURRBDCWYCN-UHFFFAOYSA-N 479.440 4.351 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2cc(Cl)ccc2OC)cc1OC 821211 IYNUKAXIYSCGMS-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCc3nnc(-c4ccc(C)cc4)o3)o2)cc1 922268 IRUCMXHJWHEYOH-UHFFFAOYSA-N 485.591 4.418 0 40 JIAB O=C(NCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335939 ZPJXWKKYVCRKGL-UHFFFAOYSA-N 473.504 4.350 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 2060783 IHFRKPSUZWYUCM-UBFBPUDLSA-N 488.337 4.376 0 40 JIAB COc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)cc(Cl)c1OC(C)=O 2081016 RPGZKYRAJJVNRI-OVCLIPMQSA-N 450.672 4.381 0 40 JIAB COc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1O 2377595 DTYLLGHDKLUTBW-ZDQFFALBSA-N 466.562 4.033 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)c(OC)c1 2971120 FNEDGSZWWJPLIP-UHFFFAOYSA-N 475.570 4.387 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)CSc2ccc3ccccc3c2)c(=O)n(-c2ccccc2)n1C 3229292 LFUOERZNIQSYBO-SFHVURJKSA-N 475.570 4.300 0 40 JIAB O=C(c1cccc(Br)c1)N(C(=O)c1cccc(Br)c1)c1ncccn1 3236001 HFCFKCINKWKBOM-UHFFFAOYSA-N 461.113 4.489 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3274898 LLBRVKZLLBPWLS-INIZCTEOSA-N 477.538 4.373 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)nc3ccccc32)cc1 3372454 MIQUESIODKQTPZ-QFIPXVFZSA-N 475.570 4.328 0 40 JIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3392485 BLEWUFGKUUCIGV-UHFFFAOYSA-N 480.885 4.124 0 40 JIAB Cc1sc2nc(SCC(=O)c3ccc4c(c3)NC(=O)CO4)n(CC(C)C)c(=O)c2c1C 3542908 DTJKVBWWJGQANR-UHFFFAOYSA-N 457.577 4.037 0 40 JIAB Cc1ccc([C@H](C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3614918 OKMSBOCQWSNGAC-FWSSAACNSA-N 472.497 4.304 0 40 JIAB COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)oc12 8722160 SNDJTZLXQFTUII-MHZLTWQESA-N 489.911 4.462 0 40 JIAB CCCCN1C(SCC(=O)Nc2ccc(Br)cc2)=NS(=O)(=O)c2ccccc21 8757122 XMGUJBPYTYGZPH-UHFFFAOYSA-N 482.425 4.486 0 40 JIAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 8971221 RRLJNUXGCNKSCN-AABGKKOBSA-N 460.361 4.274 0 40 JIAB COc1ccc(CNC(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1OC 9130216 GIHVWPCMUZTJAE-UHFFFAOYSA-N 494.491 4.453 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCC[C@@H]2CCCC[C@H]21 9205715 XBXRSZBQNOVJND-NBGIEHNGSA-N 485.625 4.131 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O 9425778 XAWZSMAJRRZWGM-LPKWFMKBSA-N 467.363 4.030 0 40 JIAB CCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 9431948 LVCARVXENQAEJA-JMQGSBJISA-N 472.541 4.045 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)N(C)CCc2ccc(OC)c(OC)c2)s1 9445117 VTYAWQFCXYHNAQ-UHFFFAOYSA-N 488.635 4.491 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1cnc2n(c1=O)CCS2 9515733 DQJDQANTRZMXIN-UHFFFAOYSA-N 477.977 4.127 0 40 JIAB CCOc1ccc2nc(SCC(=O)c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)[nH]c2c1 9562821 AAKMBMYYXSKITF-UHFFFAOYSA-N 470.507 4.012 0 40 JIAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)NCCc1ccc(Cl)cc1Cl 9588445 NMCHPOPQZCAILA-UHFFFAOYSA-N 470.403 4.004 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 9614044 YUOWIJPOJLBIEW-DHLKQENFSA-N 463.534 4.020 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccnc1 9616665 WHEDAEBRZLXJRP-UHFFFAOYSA-N 459.531 4.140 0 40 JIAB COCCN(C(=O)c1cc2ccccc2o1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1 9662280 ADHBJSMPSKRNNJ-UHFFFAOYSA-N 463.578 4.403 0 40 JIAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccc(F)cc1F 9752844 WFSVVDBTRXNPFZ-RUZDIDTESA-N 497.498 4.330 0 40 JIAB C[C@@H](NC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)c1ccc(F)cc1 9947285 YSTIXHLXWORTDO-QGZVFWFLSA-N 487.560 4.201 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972595 LJRADZHXEZQXLY-BJKOFHAPSA-N 489.524 4.395 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CC(F)(F)F)[C@H](C)C3CC3)nnc12 10058769 COAXNCWZTXTFPU-OAHLLOKOSA-N 495.571 4.372 0 40 JIAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1C 10104923 KQRGLBYTDMFJDB-UHFFFAOYSA-N 465.557 4.257 0 40 JIAB CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3cc(OC)ccc3s2)cc1 10187605 LLRLBLWDSHWWPL-UHFFFAOYSA-N 467.572 4.341 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1 12478735 FZLVWLTXNAETHN-JOCHJYFZSA-N 492.605 4.301 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@H](O)COCc1ccccc1Cl)NCc1ccccc1 12506296 WCPMDVAGRNXSQE-NRFANRHFSA-N 463.965 4.126 0 40 JIAB COc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2cc(Br)ccc2OC)cc1 12565204 FXBBGTAUKINHOI-UHFFFAOYSA-N 491.411 4.106 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)/C=C/c2ccc(Cl)cc2Cl)ccc1Cl 12648186 VPGUNGVMPNRYKB-XBXARRHUSA-N 491.780 4.092 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cccn4)nc3)[C@H]2c2ccccc2OC)cc1 12739123 UZVWEDJAOFFFGC-YIXXDRMTSA-N 497.555 4.408 0 40 JIAB Cc1cccc(N2CCN([C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c1C 13038679 OEVPFXVVUNJUBM-FQEVSTJZSA-N 490.570 4.308 0 40 JIAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 13109602 YYJHQGJOIFJPEI-AREMUKBSSA-N 470.548 4.482 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1 13125991 ZYAPJXRIFRSWCT-UHFFFAOYSA-N 486.597 4.267 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1 13129266 PXAMTWGDVMTUGI-UHFFFAOYSA-N 470.554 4.369 0 40 JIAB CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496324 WGRHTSCMZGEBQO-FQEVSTJZSA-N 451.575 4.089 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506750 DKHWPBMQSBVECQ-QFIPXVFZSA-N 469.538 4.043 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)cc1OC 13567290 AOXUMIWMEYLACK-CQSZACIVSA-N 457.939 4.207 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13811079 QMNIPWZVSUOCIE-HXUWFJFHSA-N 494.451 4.341 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCCCC[C@@H]2c2ccc(OC)cc2)sc(C(=O)NC)c1C 15105641 BOOGQOGFNZYZJH-LJQANCHMSA-N 487.622 4.157 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(c2ccc(N3CCCCC3)nn2)CC1 16689881 NEPQQMGXAATZIN-UHFFFAOYSA-N 466.973 4.046 0 40 JIAB Cc1cc(NC(=O)COc2ccccc2F)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011870 SEJGMCCXHLKNQU-UHFFFAOYSA-N 477.887 4.120 0 40 JIAB C[C@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@H]12 17976330 ZAKIKYBNFKWDDQ-UQIDSAAFSA-N 482.330 4.190 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)ccc4OC)ccc32)c1-c1ccc(Cl)cc1 19821584 BXUNHEMWNKAEDD-UHFFFAOYSA-N 461.909 4.328 0 40 JIAB CC(C)OCCCn1c(SCC(=O)NC2CCCCC2)nnc1-c1sc2ncccc2c1N 19894293 UJZQGUUMFAWYRI-UHFFFAOYSA-N 488.683 4.493 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCCCCC2)OCCO4)cc1 20381796 FZDSESXHHUPXBS-UHFFFAOYSA-N 454.548 4.228 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2cccc(Cl)c2)cc1 20486183 JKKQDVIBJBSNEI-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 20492982 SNIVNOWBOHFTFF-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccccc4n3)c2)cc1 21099571 WVCGGRPCNWOCHW-UHFFFAOYSA-N 458.474 4.094 0 40 JIAB Cc1ccccc1-c1c2c(=O)n(C)c(=O)n(C)c2c2n1-c1ccccc1N[C@H]2c1ccc2c(c1)OCO2 21524922 HSPHRFHFPPBWLE-DEOSSOPVSA-N 492.535 4.247 0 40 JIAB Cc1ccc(-c2c(C)sc3nc(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[nH]c(=O)c23)cc1 21902431 GBPNSXMELPUAKZ-UHFFFAOYSA-N 488.613 4.315 0 40 JIAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 22247011 OGWOERJSSHARPM-AREMUKBSSA-N 480.605 4.197 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1C)S(=O)(=O)c1ccccc1 22428225 RVBYDDHZFKYYQE-UHFFFAOYSA-N 488.613 4.255 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 22527350 BRGZZXYYAJIOBR-UHFFFAOYSA-N 486.565 4.087 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 22531237 XMUBUWWQNOBUJC-UHFFFAOYSA-N 459.420 4.332 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CN3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1C 22792453 ZEIQVDSVKLZEQN-IVMVZBHWSA-N 494.639 4.387 0 40 JIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3cc(C)on3)CC2)cc1Cl 22806621 MLGPJDGLJDMWGZ-QHCPKHFHSA-N 454.958 4.143 0 40 JIAB O=C(CNC(=O)c1cccc(Br)c1)Nc1cccc(NC(=O)c2cccs2)c1 24031040 WPKRPKBXMPDDLN-UHFFFAOYSA-N 458.337 4.131 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1cc2c(s1)-c1ccccc1CC2 24714932 ZBRIDKLQWLTJFU-UHFFFAOYSA-N 475.570 4.430 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@H]1C)c1nc(N)nc(N(C)C)n1 24906277 KUKUQDQQTAOEHC-JTOWHCCKSA-N 453.616 4.080 0 40 JIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 28228626 MLCQHUMSWHLAFQ-ZJSXRUAMSA-N 455.551 4.352 0 40 JIAB Cc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2)cc1 31698803 DFRPKAMSGKJQDI-SANMLTNESA-N 462.615 4.443 0 40 JIAB CCCCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 33772076 YBDPDILFHGFACH-UHFFFAOYSA-N 450.988 4.485 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccccc1 33917112 WYKGOFHUDLNSOS-GRVBVBMHSA-N 480.589 4.244 0 40 JIAB COc1ccc2cc([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccc(F)c3)c(=O)[nH]c2c1 35313757 UVUZCOCMPJQEAA-SANMLTNESA-N 488.515 4.481 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(Cl)cc2OCc2cc(=O)n3oc(C)cc3n2)c1 35378636 DVEQFVHKAJARGU-UHFFFAOYSA-N 467.909 4.463 0 40 JIAB C[C@@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 35982199 ABKBZUOCAWCJLG-QRXMYIDTSA-N 460.505 4.143 0 40 JIAB COc1cccc2cc(C(=O)NCC[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)oc12 38555271 NYPOZFVDNYOHIT-LJQANCHMSA-N 456.564 4.113 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746598 PVGIVJHMYWKRAE-KFYFGDLISA-N 486.616 4.083 0 40 JIAB biogenic COc1ccc(C)cc1N(CC(=O)NCCSc1ccc(C)cc1)S(=O)(=O)c1ccccc1 44792512 BXAFDCDMUYDZBT-UHFFFAOYSA-N 484.643 4.416 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3cccc(CN4C(=O)CNC4=O)c3)cc12 48362825 GLMFROHRHJLJJM-UHFFFAOYSA-N 493.976 4.412 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccccc2)cc1OC 59444183 MCWHGKVGCOUOIH-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 67208082 BXVXJVXMHSRUBO-UHFFFAOYSA-N 477.952 4.216 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2cccs2)cc1 67217578 IEDWSJDCHAJJRR-UHFFFAOYSA-N 484.628 4.451 0 40 JIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc(-c5ccc(F)cc5)nn4C)C3)cc2n1 72341322 VMQWYHVAMTZFOR-OAHLLOKOSA-N 472.446 4.226 0 40 JIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC1CCN(C(=O)c2cc3ccccc3o2)CC1 77200911 DTNUDVVPHFVPER-UHFFFAOYSA-N 460.509 4.255 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)ccc12 89282737 VMWUJWCADVLTOS-UHFFFAOYSA-N 475.522 4.326 0 40 JIAB COc1cccc(-c2nc(CC(=O)N[C@@H](CCSC)c3nnc4ccccn34)cs2)c1 96118204 SPNLFGPZHJXBBY-SFHVURJKSA-N 453.593 4.015 0 40 JIAB O=C(O)c1ccc([C@H]2Nc3ccc(Br)cc3-c3nc(=O)c(-c4ccccc4)nn32)cc1 101459194 PYEMNRIFBIYNOS-FQEVSTJZSA-N 475.302 4.405 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@]1(O)C(F)(F)F 103159747 WCOQYTGEMKOZKA-SLEUVZQESA-N 454.417 4.036 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)nc3ccccc3c2=O)c1 107324600 VMRISUYNARFJPL-BZDHPDOMSA-N 463.603 4.427 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 107860695 ITXCTSVTLDWEAW-UHFFFAOYSA-N 464.893 4.371 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)C(C)C)cc1 108254453 ZMURXCMPJVNQNC-JOCHJYFZSA-N 481.622 4.298 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(OCC)cc2)cc1 138968939 QFIUDCCVFCWLPO-UHFFFAOYSA-N 484.549 4.333 0 40 JIAB C[C@@H](NC(=O)CCCN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222730478 AJSOHVOHAMZQRB-CQSZACIVSA-N 487.405 4.188 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1cc(C(F)(F)F)ccc1Cl 223088077 VUMRBXNZZJRHLM-UHFFFAOYSA-N 490.916 4.282 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223275664 WSKBEDMPOXNLKC-LJQANCHMSA-N 467.393 4.497 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(OC)cc1 223480174 LKZVZCAHNAHPQS-QHCPKHFHSA-N 474.623 4.079 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223481308 LWTHQVVIMYAAID-ZEQRLZLVSA-N 469.570 4.227 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 223573569 SXFIIGLNUHHSQP-IXCJQBJRSA-N 488.584 4.139 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1C 223927553 AIFVQEGTYOJLQL-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224009389 DOYNEWHGRDRIFJ-VFNWGFHPSA-N 454.539 4.032 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](c3ccccc3)c3ccccc3C)s2)c1 224122192 LBOOZEFJJQWUIA-NRFANRHFSA-N 478.599 4.475 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1 224593688 LEAKSPUGXBIJDB-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224796385 YQWDBAZTIWZSLW-HSZRJFAPSA-N 478.058 4.105 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 224896941 FKYIOOLWHPJMOM-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1cc(OC)cc(OC)c1 225344561 ZMZMGOKPTYWCEB-AREMUKBSSA-N 498.620 4.348 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c(C)n1-c1cccnc1 225499306 UFMXTUAPMYSRMI-FTJBHMTQSA-N 482.613 4.495 0 40 JIAB O=C(COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 256028087 RYLGCICCHZFQJI-XMMPIXPASA-N 482.492 4.132 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@H](C)N3CCCC3)CCOCC2)cc1 257209778 BRVZYSLJHHTSDO-FQEVSTJZSA-N 454.586 4.441 0 40 JIAB COc1ccc(CN(CCc2ccc(F)cc2)C(=O)COc2cc(C)ccc2C(=O)O)cc1OC 257279621 OHKSFMSWGUSDDP-UHFFFAOYSA-N 481.520 4.500 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCN(C)C[C@@H](Cc3cccc4cccnc34)C2)cn1 257313198 URJMIVLZHZLCRK-OAQYLSRUSA-N 467.573 4.372 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(C)c2)cc2cc(Br)ccc21 408577976 RLQYWJHJEFAMTP-UHFFFAOYSA-N 485.382 4.259 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1)C(=O)NC1CCCCC1 408595916 WBXNTAXODIBQBV-INIZCTEOSA-N 450.988 4.035 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)ccc5C)C4)c3)C(=O)[C@H]2C1 408639338 FTGAHKPNDRQLSP-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408640432 AZFFVKUFURHJCE-RZTYQLBFSA-N 483.351 4.349 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408643342 RHPPUIBQGNJLNK-FHQRFLIISA-N 492.959 4.142 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)S(C)(=O)=O 408922659 DCQPAMOGIIHLFE-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 409028732 RFBOMDNRXWMRFX-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 409204541 IKSYLSYJPOOJNZ-HYARGMPZSA-N 471.513 4.114 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1ccc(Cl)cc1 409249410 HZWSZODLRJRCOH-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 409341151 DADAKZSMIALIBD-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB COc1ccc(CC(C)(C)NCC(=O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)cc1 1857793467 QJBAKOQQPOVLIV-UHFFFAOYSA-N 474.557 4.399 0 40 JIAB COc1cc(C(=O)N(CCCN2CCOCC2)c2nc(-c3ccccc3)cs2)cc(OC)c1OC 882191 OBGROOAKTQYSKK-UHFFFAOYSA-N 497.617 4.205 0 40 JIAB COc1ccc(-n2c(COc3cccc(C)c3)nnc2SCC(=O)NCc2ccco2)cc1 1221491 CONKVTOMAUDLAB-UHFFFAOYSA-N 464.547 4.165 0 40 JIAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 1305760 GMVZYVYVKUGJON-RHSMWYFYSA-N 458.605 4.257 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)cc2c1 1373213 YYTRVCQOIOAWPK-UHFFFAOYSA-N 498.562 4.107 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3cccc(OC)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785905 FVVDRGSDLCFIAN-UHFFFAOYSA-N 480.521 4.361 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1cccc2ccccc12 2120630 ZEWSQMJWHATBOJ-PZHBDVNGSA-N 460.580 4.013 0 40 JIAB O=C(O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 2414699 BVFVVVNTKBLUQV-ZDQFFALBSA-N 464.546 4.017 0 40 JIAB CC(C)CN(CC(C)C)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 2644292 BCSPELYPRHQSOD-SDNWHVSQSA-N 498.645 4.135 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 3213783 LNCGRMLFJCMCPZ-UHFFFAOYSA-N 455.502 4.198 0 40 JIAB COc1ccc([C@H]2C=C(c3ccccc3)N=c3sc(=C4SCCCS4)c(=O)n32)cc1 3351211 MGCCKZPPVLBFCT-LJQANCHMSA-N 452.626 4.118 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)OCN1C(=O)c2ccccc2C1=O 3358318 CGLCRMCGHSTQPP-OUKQBFOZSA-N 455.495 4.411 0 40 JIAB COc1ccc(-n2nnnc2S[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 3368235 WJNXTAZKDLBCKU-JTQLQIEISA-N 457.865 4.462 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c(OC)c1 3375492 BAWIRABSLAFDRL-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1 3563833 SUKRZEOIOAJVIH-UHFFFAOYSA-N 477.586 4.390 0 40 JIAB O=S(=O)(c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1)N1CCOCC1 4166573 PTXFSKWEZBFVSV-UHFFFAOYSA-N 453.545 4.172 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 8614043 HNVRTFFGRPOJNQ-UHFFFAOYSA-N 456.951 4.030 0 40 JIAB aggregator CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 8617334 ZRVXFMDTQBOVKD-RUZDIDTESA-N 484.560 4.318 0 40 JIAB O=C(Cc1ccccc1)N(Cc1cccnc1)C1(C(=O)Nc2ccc(N3CCOCC3)cc2)CCCC1 8695425 GEKWDBBNHPBSHK-UHFFFAOYSA-N 498.627 4.441 0 40 JIAB Cc1ccc(-c2nc(CC(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)cs2)cc1 8734321 FXBNOAMKPHOULI-HSZRJFAPSA-N 461.587 4.468 0 40 JIAB O=C(CNC(=O)c1ccc(Cl)cc1Cl)OCc1nnc(-c2ccccc2Br)o1 8882522 PGGKIYQNGJREJH-UHFFFAOYSA-N 485.121 4.279 0 40 JIAB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 9056205 XHWWSBTYGTVDGU-OAHLLOKOSA-N 474.970 4.258 0 40 JIAB COc1ccc(CCC(=O)Nc2nnc([C@@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 9224863 KPCLYIUMQVELHV-GOSISDBHSA-N 450.564 4.255 0 40 JIAB Cc1c(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9341992 XFMWSNBQBFSNLX-KRWDZBQOSA-N 499.972 4.356 0 40 JIAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)n(C)c2c1C 9393785 VDNBAYDNAACUFT-QOJBGXHZSA-N 457.621 4.161 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2 9413914 CHBGUQWQGCPTOF-GDLZYMKVSA-N 454.310 4.098 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)N1CCc2ccccc2C1 9516324 RLYJPZQFLWKGCX-IBGZPJMESA-N 455.587 4.454 0 40 JIAB O=c1cc(CN2CCC(c3nc4ccccc4s3)CC2)nc2ccc(Br)cn12 9536439 FXJFUFZCGJAVMO-UHFFFAOYSA-N 455.381 4.446 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCNC(=O)Nc1ccccc1)CC2 9669620 KDIRFQLAQNLMRW-SANMLTNESA-N 459.546 4.390 0 40 JIAB CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2cccc(I)c2)cc1 9678736 FJCSGLJAGJIVFG-UHFFFAOYSA-N 466.271 4.079 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nncn1-c1ccccc1C 9731086 SFOSNFVEYYWQOW-UHFFFAOYSA-N 454.581 4.218 0 40 JIAB CNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C3 9840963 LERJFPGUGQOMGX-CQSZACIVSA-N 471.648 4.445 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1 9852862 DSJRBMKOBQAEBG-UHFFFAOYSA-N 483.012 4.210 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3scc(-c4ccc(C)cc4)c3c1=O)OCO2 9963187 XEZRXOORIBPMTA-UHFFFAOYSA-N 461.499 4.003 0 40 JIAB CC(C)(C)OC(=O)Nc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)s2)cc1 9985988 MBPKPEHJGCZSQS-UHFFFAOYSA-N 479.624 4.200 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCCS(=O)(=O)c3ccc(F)cc3)n2)cc1OC 10218902 WWUYYYRCZLPKFW-UHFFFAOYSA-N 464.540 4.159 0 40 JIAB CCOC(=O)c1sc2nc([C@@H](C)Nc3ccc(I)cc3)[nH]c(=O)c2c1C 12521738 YRGMHZWOOXLJCP-SNVBAGLBSA-N 483.331 4.247 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1F 12550134 ZNBZMUQANISRQG-SFHVURJKSA-N 452.711 4.260 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)C(C)C)cc1 12632793 OKDGEFWYVMAVRQ-SFHVURJKSA-N 494.639 4.220 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(N2C(=O)C[C@@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 12645620 WGINECZFPIFOMC-ZSIOTWHDSA-N 495.645 4.011 0 40 JIAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3C[C@@]21O 12661932 RANIWTSWBUYXQL-IAESRKFTSA-N 455.639 4.219 0 40 JIAB biogenic CN(C)[C@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1Cl 12784587 DJZYKXWSEUUNBH-QGZVFWFLSA-N 473.023 4.259 0 40 JIAB COCCN(CC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)Cc1nnc(-c2cccs2)o1 12910050 AVLDQFATHYXZNB-QGZVFWFLSA-N 497.646 4.262 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c(C)cc1C 13010046 MHDUAJCRBDTYEL-UHFFFAOYSA-N 464.551 4.141 0 40 JIAB Cc1sc(NC(=O)Cn2ncc3ccccc3c2=O)nc1-c1ccc(Br)cc1 13022165 NXMRPEWUDNEVRR-UHFFFAOYSA-N 455.337 4.230 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(NC2CC2)s1)c1ccccc1 13117429 KBJINQJUPQWYGP-AWEZNQCLSA-N 453.593 4.334 0 40 JIAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499159 DUDJQILKWMQZMJ-DHLKQENFSA-N 490.608 4.151 0 40 JIAB CN(Cc1ccccc1)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13679191 RINVNBBEMMOPFJ-KRWDZBQOSA-N 455.407 4.194 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 13805449 GDFNDKPKSZGTAM-FSSWDIPSSA-N 468.868 4.244 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4nnc(CCc5ccccc5)s4)CC3=O)c2c1 13944663 TYWWSNIMCLJBSV-HXUWFJFHSA-N 473.602 4.143 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2c(F)cc(F)cc2Br)c(F)c1F 14270063 CHNTXSVETLYWFL-UHFFFAOYSA-N 473.192 4.419 0 40 JIAB Cc1cccn2cc(CSc3nnc(-c4cccc(S(=O)(=O)N5CCCCC5)c4)o3)nc12 15229394 JCNUTNFXIMMHOH-UHFFFAOYSA-N 469.592 4.160 0 40 JIAB COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1S(=O)(=O)NC(C)C 15269920 KWHQVYFXUHRMKQ-UHFFFAOYSA-N 454.548 4.213 0 40 JIAB Cc1ccc(C2(c3ccc(C)cc3)NC(=O)N([C@@H](C)C(=O)N3CCc4ccccc4C3)C2=O)cc1 16051048 AMVPLRNPCCYDNX-NRFANRHFSA-N 467.569 4.072 0 40 JIAB COc1c(C)cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCCC4)nn3)cc2)c(C)c1C 16994408 OMXSZDSIJHEMQN-UHFFFAOYSA-N 452.580 4.478 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc2C1 17321913 HDYIQHKPJMMIHI-UHFFFAOYSA-N 454.979 4.116 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19522961 NYHSFIYYBBCNNQ-VWLOTQADSA-N 454.578 4.340 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc(I)cc1C(=O)Nc1ccccn1 19908594 XOJAAUCAJGDDOK-UHFFFAOYSA-N 457.271 4.499 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(SC)cc1 20007471 MHAQKBBQPBPWQU-CVDCTZTESA-N 498.670 4.493 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1 20009447 NYSRHEWGNMPFAP-DYESRHJHSA-N 472.994 4.116 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)cc1 21703700 XYGNJHREJLAJFL-VQIMIIECSA-N 458.942 4.082 0 40 JIAB O=C(/C=C/c1ccc(N2CCCC2=O)cc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 22324263 NWKNVYVEUTZENP-DHZHZOJOSA-N 457.496 4.190 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)C2)cc1C 22539958 PYDFTZNRSVPBCG-SFTDATJTSA-N 458.624 4.207 0 40 JIAB Oc1c([C@@H](c2ccco2)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 22798596 AZIRVGCBHLKGQQ-HXUWFJFHSA-N 461.547 4.257 0 40 JIAB COc1cccc(C(=O)CSc2nnc3n(-c4ccccc4C)c(=O)c4ccccc4n23)c1 23601988 JUWHIKFVJONJMC-UHFFFAOYSA-N 456.527 4.325 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)N(C)Cc2ccccc2N2CCCCC2)C(C)C)c1 24391551 GEXGQTSCJSMZQC-VWLOTQADSA-N 467.610 4.107 0 40 JIAB CCOc1ccccc1-c1nc(CC(=O)N2CCC(C(=O)Nc3ccncc3)CC2)cs1 24700926 ILPBSZHQSYCFQT-UHFFFAOYSA-N 450.564 4.024 0 40 JIAB CC(=O)Nc1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 27148054 BXYIDGDDVQUDNR-UHFFFAOYSA-N 450.944 4.082 0 40 JIAB O=C(c1ccc(F)cc1Br)N1CCN(Cc2csc(-c3ccco3)n2)CC1 29326631 WTOAANNMCQGENY-UHFFFAOYSA-N 450.333 4.263 0 40 JIAB Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cccc(Br)c3)n2)cc1 32624388 ZIFNKQPFRVIGEC-UHFFFAOYSA-N 481.755 4.394 0 40 JIAB CCN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)[C@@H]1CCS(=O)(=O)C1 32819982 WYWFMEMYSMBJIE-ZFDSFTMVSA-N 479.086 4.146 0 40 JIAB Cc1cc(SCC(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCCCC3)cc12 33087649 USNIQNIRHDARML-UHFFFAOYSA-N 455.605 4.449 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2)CC1=O 33320792 YDCRCHAEDFUZMY-PMACEKPBSA-N 457.530 4.005 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C 33325701 VUHDGGFIAMCREP-HXUWFJFHSA-N 457.983 4.110 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 33661502 UOMFBAXXSKTNLL-DAMQTCOWSA-N 482.511 4.397 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O 33680763 JDYMPKROIFTSIF-GIJQJNRQSA-N 458.301 4.062 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CCC(=O)Nc3ccc(Cl)c(Cl)c3)N=C2O)cc1 36594788 LBBACEUGTUXIJE-GOSISDBHSA-N 450.322 4.088 0 40 JIAB CCc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)c1 38487411 SUZMIGCRNAPTBA-UHFFFAOYSA-N 469.632 4.382 0 40 JIAB O=C(NC1CCCCCC1)c1sccc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 38487430 UEENJHBSOWMDPQ-UHFFFAOYSA-N 482.071 4.365 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)Nc4ccc(-n5cccn5)nc4)c(=O)c23)cc1 40057891 YSUDDVUUAJFWFI-UHFFFAOYSA-N 456.531 4.043 0 40 JIAB COc1cc(C(=O)Nc2ccc(Cn3ccccc3=O)cc2)ccc1OCc1c(C)noc1C 40134819 HQBYKKGNQDSUHN-UHFFFAOYSA-N 459.502 4.341 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 44900776 VWIUDPDSPIBFNL-GOSISDBHSA-N 468.575 4.161 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316716 NHYMYZOXDIVQTB-UHFFFAOYSA-N 480.314 4.316 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1cccc(OC)c1 57426158 DXFCSWFPCAAIPT-QGZVFWFLSA-N 457.621 4.398 0 40 JIAB Cc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1C 57504736 CYQGGTFXAOWUNL-UHFFFAOYSA-N 463.515 4.114 0 40 JIAB COc1cc2nc(N3CCN(Cc4ccccc4)CC3)n3nc(-c4ccccc4)nc3c2cc1OC 63494690 UWHQALQLPFCCEF-UHFFFAOYSA-N 480.572 4.284 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)cc1C 67216401 YGECWEICQRHMTQ-UHFFFAOYSA-N 479.583 4.201 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)c1 67240021 VSJLCKXCCHNFRZ-INIZCTEOSA-N 495.557 4.070 0 40 JIAB COc1cccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c1 67319523 JHPKIJISIGNPRN-KRWDZBQOSA-N 462.575 4.309 0 40 JIAB CCC[C@@H](NC(=O)c1ccc(N2CCN(C(C)C)CC2)cc1)C(=O)Nc1cccc(N2CCCC2)c1 68837127 HKBSALWKHQFDBO-HHHXNRCGSA-N 491.680 4.354 0 40 JIAB O=c1occ(CN2CCN(c3cccc(Cl)c3)CC2)c(O)c1CN1CC[C@H](c2ccccc2)C1 79501866 HWYNBKOTHXFUBR-NRFANRHFSA-N 480.008 4.311 0 40 JIAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102765939 CKVGSLAKNHETNL-WXFUMESZSA-N 494.931 4.417 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222990530 HPLYMPQGPUIMCC-HHHXNRCGSA-N 474.601 4.486 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCc1ccc(F)cc1 223495250 IUTMWKGDBICWFB-UHFFFAOYSA-N 480.483 4.399 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cc(C)ccc2C)cc1 223551127 KCVIJQVONGDQLU-UHFFFAOYSA-N 466.603 4.140 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 223866926 JFTHJYHRLKCKLE-UHFFFAOYSA-N 452.576 4.191 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 224125481 IITHJUPNGVADIB-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 225173305 SFPQYEUHDCQLKI-GOSISDBHSA-N 454.542 4.353 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225469428 YCNMGBHDWVJUKG-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)cc2Cl)[C@@H](C)C(=O)NC(C)C)cc1 225677430 BCZHRTOTTGSRNL-HNNXBMFYSA-N 497.817 4.432 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)cc1)c1ccc(S(C)(=O)=O)cc1 225859408 JCFIOGKGXKXVGY-LEYFIJQKSA-N 498.626 4.199 0 40 JIAB CCOC(=O)COc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)Cc3ccccc3C2)cc1 225945379 IQHGMGKEGHJGHI-UHFFFAOYSA-N 459.498 4.033 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012063 NCEVVUIJDXGXDD-QZTJIDSGSA-N 482.654 4.165 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc(C)cc3C)Oc3ccccc32)cc1 251284602 RIQMDPPGKBHAMB-CJFMBICVSA-N 464.587 4.446 0 40 JIAB CCOC(=O)[C@@H]1C[C@H](C(=O)NC(C)(C)C)[C@H](c2cccc(F)c2)N1C(=O)OCc1ccccc1 257295002 QWOPXNYHFJLJPQ-FKBYEOEOSA-N 470.541 4.372 0 40 JIAB O=C(O)COc1cccc(C(=O)N[C@@H]2CCC[C@@H](Nc3ccccc3Oc3ccccc3)[C@@H]2O)c1 257339357 ZBJHYXZYUFYXAC-PLXFJCCSSA-N 476.529 4.066 0 40 JIAB C[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCCC2 260945365 UQTKZJITEZTSAA-BXKMTCNYSA-N 470.635 4.267 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)ccc1OCC(=O)OC(C)C 408600314 BKXBDMPISAAQBJ-MTJSOVHGSA-N 498.557 4.009 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1C(=O)N1CCCCC1 408636921 WCPYNINWWYJPIT-UHFFFAOYSA-N 495.567 4.151 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408658446 JLKRQXRWFJZGNF-PTUXOGIPSA-N 474.557 4.250 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 408668044 USULHBFECKVOSJ-UAOJZALGSA-N 499.361 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCSCc1ccccc1Cl 408701429 XUPPXYZWKDMSLG-UHFFFAOYSA-N 453.029 4.096 0 40 JIAB C[C@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705020 XECVUVBAXFBFTM-QGZVFWFLSA-N 468.531 4.043 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC 409240920 MDWSUSSNJLXOBU-BGARDKSCSA-N 487.940 4.066 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1C[C@@H]2CCCN2c2ccccc21 514541958 CSRNOXAHTLOTCE-QHCPKHFHSA-N 475.614 4.256 0 40 JIAB COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(S(=O)(=O)c3ccc(C)cc3)n2)cc1 575443590 VVZPSZVEWNJXFQ-UHFFFAOYSA-N 464.547 4.933 0 40 JIAB CCCn1ccc(C(=O)N2CCOCCOc3ccccc3Oc3ccc(Cl)cc3NC(=O)C2)n1 643565621 LDDITZBEPQNUJR-UHFFFAOYSA-N 498.967 4.229 0 40 JIAB CN1[C@@H]2CCNc3ccccc3CN(C(=O)c3ccccc3OCCN3CCCC3)C[C@H]1CC2 643588821 MFELRPLJPAJKKX-BJKOFHAPSA-N 462.638 4.082 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 909205 WXPJKPRIKJLZIX-MHZLTWQESA-N 492.583 4.340 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1 910342 QZRKRNJBGDMBJB-HHHXNRCGSA-N 492.583 4.340 0 40 JIAB COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 925837 CXEILAMMCGSAAI-UHFFFAOYSA-N 494.599 4.125 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1 928075 LGPXZTYQGHOGGK-UHFFFAOYSA-N 486.601 4.226 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 1339382 TZIXDQOHKGIKLS-XMMPIXPASA-N 489.532 4.316 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1373471 DHAMAAZYTAUXAG-UHFFFAOYSA-N 460.582 4.179 0 40 JIAB CCOC(=O)C1=NN(c2cccc(C(F)(F)F)c2)C2=NC(C)=C(C(=O)OC)[C@H](c3cccs3)N12 2181133 OWTNLFRHOWWAHW-KRWDZBQOSA-N 492.479 4.323 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 2652413 VQSHZRBERVIJRT-JBEBIEQOSA-N 487.553 4.170 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC3CCCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720773 GOMJOLBPRNYBCW-UHFFFAOYSA-N 462.575 4.417 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1 8384041 OOHDWXXQWRVIFS-LJQANCHMSA-N 475.497 4.275 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 8599968 VMAMIFVKARIQOP-VWLOTQADSA-N 487.556 4.421 0 40 JIAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1OC 8710355 KCPFQQXUPMUGSH-UHFFFAOYSA-N 494.491 4.453 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3ccc(C)cc3o2)sc2c1CCCC2 8915366 JEDSLTHMXANNQK-UHFFFAOYSA-N 454.548 4.060 0 40 JIAB CCOc1cc([C@@H]2N=C(O)c3c(sc4c3CCN(CC)C4)N2)cc(Br)c1O 8928001 ZDTBBIMTJUUQLL-QGZVFWFLSA-N 452.374 4.422 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 8936314 MEYCVBBLPIDEEN-UHFFFAOYSA-N 465.575 4.091 0 40 JIAB COc1ccc(Cc2nnc(NC(=O)[C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1OC 9190912 LJNUOBUBEUSELF-OAHLLOKOSA-N 486.981 4.100 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnnn2C)[C@H]1c1ccc(Cl)cc1 9196281 LHZUSGNFFGFWCJ-IBGZPJMESA-N 453.959 4.082 0 40 JIAB COc1ccc(CCc2nnc(NC(=O)c3cc(Cl)c(NC(C)=O)cc3OC)s2)cc1 9196949 SOVCQYHSFVKVSP-UHFFFAOYSA-N 460.943 4.205 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237275 YITFJMBMLMXHOS-ROUUACIJSA-N 458.385 4.364 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2CC)cc1 9261205 ZMCDRNBQLGXRCO-INIZCTEOSA-N 454.552 4.346 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)cc1 9336608 FYHCRPNXWYUOJR-UHFFFAOYSA-N 495.586 4.417 0 40 JIAB Cc1cc(C(=O)COc2ncnc3sccc23)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9390356 MIFNIIUMXUEWFF-UHFFFAOYSA-N 473.558 4.158 0 40 JIAB C[C@H](NC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1cc(F)c(Cl)cc1Cl 9591348 PUHXJEXOFKNGOO-LBPRGKRZSA-N 484.380 4.171 0 40 JIAB CCOCCCNC(=O)[C@H](c1ccccc1)N(Cc1cccs1)C(=O)c1ccc2c(c1)OCO2 9601405 AYOSJEYEZDKTKL-DEOSSOPVSA-N 480.586 4.403 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 9631909 TVZFMGXSRWCMAY-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)C1=O 9711951 ULYNBNLEAQCVBJ-HFZDXXHNSA-N 469.557 4.243 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4cc(C)ccc4n3)nnc2[C@H](C)N2CCCCC2)cc1 9883852 DPRLRODUAXLCET-IBGZPJMESA-N 490.633 4.431 0 40 JIAB CCOC(=O)c1cc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1N1CCOCC1 9971579 SOLCYUFZYZPJPC-UHFFFAOYSA-N 482.389 4.134 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10110432 ZLFCJOHRFVTMGZ-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 10445644 KSBQSGBXDZTWMK-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(Br)cc2F)cc1 11612781 QSPFADRHFDYNBR-HNNXBMFYSA-N 485.375 4.169 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1ccc(N2CCCC2=O)cc1 11653486 VMKIMPNLRNUHEZ-UHFFFAOYSA-N 489.528 4.100 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 12543157 RDAIIBQRRLTSDG-NRFANRHFSA-N 484.629 4.154 0 40 JIAB C[C@@H](Sc1nnc(N2CCCC2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(N2CCCCC2)cc1 12638125 DQCLESRQAPAIGR-KNQAVFIVSA-N 484.670 4.167 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 12704371 VQAWDXCPICXEPE-HSZRJFAPSA-N 490.589 4.136 0 40 JIAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 12807735 PDKJMXVBQXKRHC-AWEZNQCLSA-N 473.323 4.074 0 40 JIAB CCOc1ccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1S(=O)(=O)N(CC)CC 12850122 CECHQPKFIYEMKA-UHFFFAOYSA-N 473.595 4.428 0 40 JIAB Cc1c([C@@H](C)NC(=O)c2cccc(S(C)(=O)=O)c2)cnn1-c1cccc(C(F)(F)F)c1 13012177 NGWSVODAURQUQF-CYBMUJFWSA-N 451.470 4.094 0 40 JIAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 13013400 WXJPHDISRLNMMW-UHFFFAOYSA-N 464.465 4.112 0 40 JIAB COc1ccc([C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2)cc1 13027066 QDIYPATVSZDKNM-OZXSUGGESA-N 478.614 4.310 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(F)cc3)cc2)c1C 13055707 MLGMDGMCWGPZRE-KRWDZBQOSA-N 470.522 4.427 0 40 JIAB COc1ccc(CN(C)Cn2c(=S)oc3ccc(S(=O)(=O)N4CCCCC4)cc32)c(OC)c1 13071967 RORFIHBIEMESLF-UHFFFAOYSA-N 491.635 4.245 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)c2ccccc2)cc1 13101008 XQGMWKBSVGWUHO-OAQYLSRUSA-N 462.493 4.241 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 13117772 AHWARRWETZTWNT-UHFFFAOYSA-N 461.008 4.252 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)ccc1C 13131073 YALRVFCVGVWWTQ-UHFFFAOYSA-N 495.553 4.021 0 40 JIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@@H]3C[C@H](C(=O)O)[C@]12C 13409239 VKIGFRHFMSSVNB-JQQFIJTGSA-N 462.583 4.337 0 40 JIAB O=C(NCc1ccc(Cl)cc1)c1c(O)c2cc(Br)cc(Br)c2[nH]c1=O 13555141 IDVMCBLDOXYUKA-UHFFFAOYSA-N 486.547 4.342 0 40 JIAB Cc1ccc(N(CC(=O)NCCCN2CCC(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13669118 RYENEKUSBRHFEG-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC1CCCCC1)N(c1ccc(C)cc1)S(C)(=O)=O 13686098 ZTDNVLZYKZOFBS-QHCPKHFHSA-N 471.623 4.241 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1F 14023638 WMIYWAWNFQNGCH-SFHVURJKSA-N 486.565 4.224 0 40 JIAB CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc4ccc(Oc5ccccc5)cc4s3)ccc21 14377404 PAVNWIDRRXBDOY-UHFFFAOYSA-N 458.499 4.364 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Br)cc1 15767226 HWTYISLMNCZUCN-INIZCTEOSA-N 465.413 4.044 0 40 JIAB CCCNC(=O)[C@H](C)OC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 15805605 JVRRQFSKYVWUCS-INIZCTEOSA-N 470.953 4.301 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O 16843124 ZNQFXWCPWPYWHU-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)cc1 16846025 YMXATOKJXYZXKT-UHFFFAOYSA-N 465.600 4.388 0 40 JIAB C[C@@H](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CC(=O)Nc2ccccc21 16911427 XPZAZGTXBPKBIM-SNVBAGLBSA-N 460.330 4.255 0 40 JIAB COc1ccccc1-c1cc(=O)[nH]c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 17045494 LHGNHWPLRPCAOG-UHFFFAOYSA-N 452.558 4.357 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 18209670 XHLDEPUWGZRKSE-ZRBLBEILSA-N 464.905 4.101 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)cc1OC 19818261 VYFIHEDERFVGKD-XZOQPEGZSA-N 465.550 4.215 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 20010772 XRMUANNZEPTAOM-UHFFFAOYSA-N 460.958 4.029 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20107662 BUUAQXSSUOJMNE-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1cc(C(=O)Nc2ccc3nc(NC(=O)c4ccco4)sc3c2)cc(OC)c1OC 20411021 XXXWBAQKQVHVJA-UHFFFAOYSA-N 453.476 4.420 0 40 JIAB CSc1nc(NCCN2CCOCC2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 20477451 RSOIFVFYEABWAU-UHFFFAOYSA-N 467.620 4.454 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)c1ccc(F)cc1 22539995 LWWLXPUHDWXNHH-UKRRQHHQSA-N 459.370 4.411 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1 22627056 SLFSTJCUKKQQQJ-QFIPXVFZSA-N 463.607 4.111 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)O 22746048 LXCWVINUNNHVAW-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB CCN(CC)C(=O)CN1CCN([C@@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1 22789378 QIWTWZKPJFUZPK-FQEVSTJZSA-N 493.677 4.085 0 40 JIAB Cc1cccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613434 UIYHTGXIGDKXPU-UHFFFAOYSA-N 499.073 4.379 0 40 JIAB O=C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 24751720 WQJFTCNXNBMDIN-UHFFFAOYSA-N 495.548 4.062 0 40 JIAB C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)c1ccccc1 24835905 OLYCQQBXUAKGRR-SFHVURJKSA-N 481.574 4.112 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)CC1 26114032 DBNVMYSVEPIHPI-UHFFFAOYSA-N 490.050 4.497 0 40 JIAB O=c1/c(=C/c2cccc(Oc3ccccc3)c2)sc2nc([C@H]3COc4ccccc4O3)nn12 27020980 GGYSPNLGKHMSHQ-NBOCOGBRSA-N 455.495 4.004 0 40 JIAB CCOc1cccc([C@@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)c1 27516726 LPGCJXAIUCSBOW-DAMQTCOWSA-N 486.568 4.403 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CCn3c(-c4ccc(C)cc4)n[nH]c3=S)c(C)c2)CC1 29375995 BTPKMTOLYAODHL-UHFFFAOYSA-N 464.639 4.395 0 40 JIAB Cc1nc(N2CCN(c3nnnn3-c3ccccc3)CC2)c2c(-c3cccs3)csc2n1 30520632 XSWOHQNLVWMJBP-UHFFFAOYSA-N 460.592 4.031 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3ccnc3)nn1-c1cccc(Cl)c1)C2 31811725 PJXVABVHQXYRBP-UHFFFAOYSA-N 477.952 4.131 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 32727437 JBOWHEMXQUBTKQ-DFHRPNOPSA-N 491.588 4.102 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(OCc4ccccc4)cc3)[nH]n2)cc1 32984971 HIXGAAZIAWCWME-UHFFFAOYSA-N 492.557 4.441 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 35268870 SCTFLBFPFHWYDX-OALUTQOASA-N 450.608 4.340 0 40 JIAB Cn1cc([C@H](C(=O)O)N2CCC(c3noc4cc(F)ccc34)CC2)c2ccc(C(=O)O)cc21 36357674 ZLKMYZAKZNYKBY-JOCHJYFZSA-N 451.454 4.162 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(=S)n(CN3CCN(CCC(C)C)CC3)nc12 40118708 CQPZZRWMBZMBIB-UHFFFAOYSA-N 476.650 4.099 0 40 JIAB COc1ccc(-c2nnc(SCCCN3C(=O)CNC3=O)n2-c2ccccc2C(C)C)cc1 40154965 LIASZCGRKLISHW-UHFFFAOYSA-N 465.579 4.100 0 40 JIAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1cccc(Cl)c1 57316671 YFQVMFKCWJHENI-UHFFFAOYSA-N 466.287 4.387 0 40 JIAB COc1ccc(CN2CCN(CC(=O)Nc3cccc(CSc4ccccn4)c3)CC2)cc1OC 62581046 HNALHAMJXWRTQV-UHFFFAOYSA-N 492.645 4.147 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c(Cl)c1 67255376 SCXTYSMSXASTJB-UHFFFAOYSA-N 474.373 4.437 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)N[C@H]1CCc2ccccc21 67289166 UFMBBVFJMNCDSO-FQEVSTJZSA-N 491.345 4.132 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3)s2)NC(=O)N[C@H]1c1ccc(C)o1 69947994 RALOFPNBQCURGX-KRWDZBQOSA-N 471.564 4.147 0 40 JIAB COc1cc(-c2noc(-c3ccc(C)cc3)n2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 72242828 CZUJOJNKSQXALE-UHFFFAOYSA-N 498.583 4.444 0 40 JIAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@@H](Cc1ccc(Cl)cc1)c1ccccc1 84522575 OVSBEBXHYNKMOK-FKEBYFGASA-N 458.027 4.466 0 40 JIAB O=C(NCCNc1ccc(C(F)(F)F)cn1)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 84582023 NXDHGSALMOBKMK-MOPGFXCFSA-N 460.500 4.024 0 40 JIAB C[C@H]1CSC(N(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)=N1 89941385 MVQJABNWLDJLJC-OXJNMPFZSA-N 478.039 4.408 0 40 JIAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(Cl)cc5)nc-4c3c2)cc1OC 101282279 CBYFWPGSRRMIDQ-UHFFFAOYSA-N 488.931 4.419 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)O2)c1 105299571 MWRZLVBXEFNVTR-IRJMIRDBSA-N 464.547 4.076 0 40 JIAB CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cn(Cc4ccc(C(=O)O)o4)c4ccccc34)C2=O)c1 108255294 IJKPBLSZBXGSRK-CIAFOILYSA-N 499.479 4.046 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccccc2)cc1 149898209 LMXIXHULDWSRMZ-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)CC2)cc1 222964235 KQSLQUYBKASSCB-HXUWFJFHSA-N 454.636 4.293 0 40 JIAB Cc1cccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c1 223911110 XDUHRXUTVNWVJF-UHFFFAOYSA-N 478.614 4.055 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 224117381 WRFAHZFXZJATAE-HXUWFJFHSA-N 466.550 4.238 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224631592 YBZLSJVUDBCRGZ-UHFFFAOYSA-N 453.004 4.034 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)cc1 224697508 LSYFJQOFENGOBY-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CSc1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)s1 224773424 XTZWXYXWUQTYPE-UHFFFAOYSA-N 454.986 4.275 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c(I)c1 225013994 ATFNWTRJIBJCCN-UHFFFAOYSA-N 484.359 4.027 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225535294 CCDLSSLEDDJVQK-XXBNENTESA-N 462.587 4.139 0 40 JIAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1CCOC 225545964 VSTVLKGJLMCWJF-JWQCQUIFSA-N 477.634 4.093 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1cccc(C)c1 225617937 OACHVTFMYZTYOV-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 225625909 PVTWSGDTKAPIBS-QGZVFWFLSA-N 456.539 4.292 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ccc(=O)c3cc(Br)ccc32)CC1 225730359 SBNJXLFDFIFTMT-UHFFFAOYSA-N 474.786 4.075 0 40 JIAB CC[C@@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225815940 BOIKBSVELOZPAT-KRWDZBQOSA-N 453.457 4.330 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225843387 DUNQGQYYOHXGNP-UHFFFAOYSA-N 470.978 4.372 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@H]3N2C(=O)NC2CCCCC2)cc1Cl 251158554 PHTMUVJMXARELQ-NJDAHSKKSA-N 461.006 4.131 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCn3ncc4ccccc43)n2)nc1 257299214 RPDLFYVJMIOXFC-QHCPKHFHSA-N 454.534 4.141 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2C)C1 408560780 FBNHQCYBPOEKJJ-CQSZACIVSA-N 457.379 4.350 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408598205 XYPMHRKRTLOFRS-LJQANCHMSA-N 495.345 4.256 0 40 JIAB CS(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 408603570 BRHGKSBJHJCEKJ-UHFFFAOYSA-N 470.978 4.014 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408614630 FQOLUHIIVFTJDX-IBGZPJMESA-N 477.586 4.052 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 408627317 ZHMPCTSAEDGTME-UHFFFAOYSA-N 457.939 4.376 0 40 JIAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 408661651 BRIGWMHEXRYDRD-UHFFFAOYSA-N 473.245 4.369 0 40 JIAB CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccc(Br)cc23)C1=O 409126697 BOCSMBVQFUQWIA-LSCVHKIXSA-N 488.363 4.369 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)on1 643560537 VDDOWXWSWGPJSE-AREMUKBSSA-N 453.583 4.017 0 40 JIAB Cn1ccnc1-c1cncc([C@H]2CCCN(C(=O)c3ccc(Cc4ccccc4F)nc3)C2)n1 2037845957 IKPXDEYDSXNQHU-FQEVSTJZSA-N 456.525 4.022 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2C)n1CC 916673 GJTMVYHLBGEWOM-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1ccc(OC)c(OCc2ccccc2)c1 1457619 YHXVVHMOGWBWBW-UHFFFAOYSA-N 451.519 4.196 0 40 JIAB CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1802751 POPLDEXIFABAHK-UHFFFAOYSA-N 454.552 4.325 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2147624 RDOXSHPSXVWZJD-OAQYLSRUSA-N 471.575 4.415 0 40 JIAB biogenic Cc1[nH]c2ccccc2c1[C@@H](O)CN1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 2296017 IWSRKBMDBNICSK-FTJBHMTQSA-N 465.553 4.405 0 40 JIAB CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc(C)c(CC)c1C(=O)OC)C(F)(F)F 2300266 IGJPSYGWUHOGAO-HXUWFJFHSA-N 472.485 4.069 0 40 JIAB COc1cccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1 2416773 UKLMBWJPBYULPS-OXJNMPFZSA-N 470.319 4.288 0 40 JIAB O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCN(c2ncccn2)CC1 2503183 KFLCQPGTHGLREA-UHFFFAOYSA-N 474.362 4.417 0 40 JIAB CC1=C(C(=O)OCC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3c(F)cccc3Cl)c2=O)=N1 2668500 VVFIKUHREPNZCN-JYWRCUDFSA-N 491.009 4.288 0 40 JIAB CCN(CC)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 3227679 XHLZVGCBRGPKIR-UHFFFAOYSA-N 473.620 4.437 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)N(C)c1ccccc1 3351911 RKITWEBCCLCPFF-KRWDZBQOSA-N 486.619 4.055 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Nc2ccc(F)cc2)C1 4259093 RUMSEDIMQUBPNJ-DLBZAZTESA-N 461.497 4.283 0 40 JIAB biogenic,in-vitro CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078237 LRKLBUMGRIHNJM-UHFFFAOYSA-N 452.624 4.468 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c12 6443904 KYNSCAZVCJFPLX-AFMDSPMNSA-N 462.557 4.412 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 8770115 SFWJVCDSEYLGFP-KRWDZBQOSA-N 471.030 4.480 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8898334 XUXZPCGHVWQIGS-HZPDHXFCSA-N 475.661 4.265 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(F)c3)C2)c1 9260733 SSHXZRVGCSMIFE-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1cccc(Cl)c1C 9390742 VOTPNNXWDIVBAX-HNNXBMFYSA-N 488.997 4.211 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2cccs2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 9494231 HZLFQNUFHKXDDS-WVWKGNOCSA-N 475.595 4.145 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 9496834 IRUHVHXTRJRBJD-WXQAMHPUSA-N 496.629 4.399 0 40 JIAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SCc4cccc(C)c4)s3)CC2=O)c1 9517949 VYMPMWKYADGTFZ-MRXNPFEDSA-N 454.577 4.139 0 40 JIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)C1=O 9550100 HHUYMALVCGIMRT-HHHXNRCGSA-N 491.519 4.061 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccc(Cl)cc3C)C2=O)cc1 9575717 POKGOMNOGWLWET-UHFFFAOYSA-N 493.947 4.100 0 40 JIAB COc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(Br)c1OCc1ccccc1 9614144 KIQRCVWDHLYIRR-NRFANRHFSA-N 495.373 4.089 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccccc4C)cc32)cc1 9739216 JJEPOQOUKAYHDS-UHFFFAOYSA-N 463.559 4.022 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(F)cc3c2=O)cc1 9857331 FEIGZWPHPXFWMY-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB Cc1ccc(C)c(-n2cnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c1 9909475 SMMGMSVALKJOTF-LJQANCHMSA-N 450.564 4.111 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)C12CC3CC(CC(C3)C1)C2 9962854 IRIMXGOTBYWUOO-AOXVDABRSA-N 471.601 4.203 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 10109532 BTLZRIIUPOMJGI-UFHPHHKVSA-N 471.557 4.369 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C)cc3)cc2)c1 10787184 LNRQQBKWUQYZTD-GOSISDBHSA-N 462.502 4.205 0 40 JIAB COc1cc([C@@H]2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1OC 12361853 OVTXVOBWMYZRTL-OAQYLSRUSA-N 496.507 4.327 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3c4ccccc4C[C@@H]3C)cc2c1 12469366 YXZFPAOCMYINTG-UPCLLVRISA-N 456.550 4.179 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 12590738 GBTWWRYKMZVMMW-UHFFFAOYSA-N 487.803 4.295 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)COC(=O)Cc3csc(-c4ccc(C)cc4C)n3)ccc21 12845670 UNXSCVAJAUJLEF-UHFFFAOYSA-N 498.626 4.108 0 40 JIAB O=C(Cc1ccccc1)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 12868590 LDEPIUABFBSPQU-XMMPIXPASA-N 450.332 4.385 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(OC(F)F)c(Cl)c2)s1 12930631 JNLXGDUATIWTCW-ZDUSSCGKSA-N 450.916 4.103 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1cc2c(cc1Cl)OCCCO2 12995382 PLSCQAPVWIQJNP-UHFFFAOYSA-N 496.789 4.081 0 40 JIAB Cc1nc(-c2ccco2)nc2sc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c(C)c12 13001008 UMEWEECRGKABGC-MRXNPFEDSA-N 468.604 4.433 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1 13031171 XRELSEZFNIKHJM-MHZLTWQESA-N 484.604 4.326 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)NCCC1=CCCCC1 13120268 POKPMQNVJBJNOB-SFHVURJKSA-N 462.015 4.328 0 40 JIAB Cc1ccc(NC(=O)NCc2ccc3c(c2)OCO3)cc1NC(=O)NCc1ccc2c(c1)OCO2 13145961 ZLYFTHRMXWVABG-UHFFFAOYSA-N 476.489 4.096 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nnc(NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)s2)cc1 13548637 LIAPLGVFWYGSKO-GXTWGEPZSA-N 460.408 4.350 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)C1CCCCC1 13564435 YVUOYJRRHLNGBW-JOCHJYFZSA-N 455.624 4.295 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)cc1OC 13567497 KAFRPDZDCGBMBC-INIZCTEOSA-N 471.966 4.217 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686363 KPLQBRKOBIYILT-IBGZPJMESA-N 466.003 4.052 0 40 JIAB COc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1S(=O)(=O)N1CCCC1 16025505 CKVLARLGBJDAFB-UHFFFAOYSA-N 464.587 4.322 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19499617 VQSPCDTWJLDJOJ-DEOSSOPVSA-N 489.599 4.019 0 40 JIAB Cc1ccc(OCCN2CCN(C(=O)c3cc4cc(Cl)cc(Cl)c4oc3=O)CC2)cc1 19618855 MGVIDKLGBSPCIT-UHFFFAOYSA-N 461.345 4.245 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2F)cc1Cl 20006250 OGLFKEKYCXOCBH-FQEVSTJZSA-N 480.920 4.155 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(Cl)cc2)cc1Cl 20015792 QWVIAVDOABCZQZ-CQSZACIVSA-N 459.395 4.280 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1C 20574223 RKVMVBKBGBYOTL-AREMUKBSSA-N 493.535 4.500 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1 21099559 BBGASUKUSDFSJI-UHFFFAOYSA-N 458.474 4.094 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(Br)cc1 21224668 KECJMQRZEXPTHD-UHFFFAOYSA-N 465.291 4.117 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22362524 DNUBCWIIWXZCJO-HSZRJFAPSA-N 482.602 4.475 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)NCc4cccs4)ccc32)cc1 22505550 GQKLCHXGPORZRV-UHFFFAOYSA-N 457.577 4.220 0 40 JIAB CCOC(=O)Nc1ccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 22605787 XTAPGKCGRJDJIO-UHFFFAOYSA-N 450.564 4.337 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)cc1 23152645 QTPIEJFHHYHABT-VWLOTQADSA-N 482.540 4.138 0 40 JIAB COc1ccc(OC)c(CN2CCN([C@@H](C)C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1 23470700 KFHJTHJHSYMXTA-HNNXBMFYSA-N 452.382 4.155 0 40 JIAB C[C@@H](NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)N1CC(=O)Nc2ccccc21 23983654 ROXQXIKYCPZGET-GOSISDBHSA-N 469.520 4.142 0 40 JIAB COc1cc(/C=c2/sc3nc(-c4ccccc4C)nn3c2=O)ccc1OCc1ccccc1 26533865 SMMIWPHOGIZDHF-HZHRSRAPSA-N 455.539 4.262 0 40 JIAB COc1cc(/C=C/C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26771934 HVOLBQUGFVRMJR-KZOAPLLOSA-N 495.572 4.349 0 40 JIAB biogenic CN(CC(=O)Nc1ccc2[nH]c(C(F)(F)F)nc2c1)CC(=O)Nc1ccccc1C(F)(F)F 32934517 KVALJGZXBCBRHT-UHFFFAOYSA-N 473.377 4.110 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 33026586 MVEPTDSTUBRXIZ-UHFFFAOYSA-N 460.515 4.417 0 40 JIAB O=C(CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)Nc1ccccc1F 33255023 HTKWJQCVARTIFE-UHFFFAOYSA-N 473.533 4.157 0 40 JIAB COC(=O)COc1cc(-c2ccccc2)nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc12 33292692 BPPRXWOUEFMSSL-UHFFFAOYSA-N 466.490 4.394 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1 36708843 ZGDVIVOBVNOFNB-UHFFFAOYSA-N 480.590 4.321 0 40 JIAB COc1cc(-c2noc(-c3nn(-c4ccc(F)cc4)c(=O)c4ccccc34)n2)cc(OC)c1OC 38486467 WTNGYJCASSDTOA-UHFFFAOYSA-N 474.448 4.268 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1 40040607 PTRTXYXINFOFBH-JOCHJYFZSA-N 466.563 4.272 0 40 JIAB Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5)CC4)C3)nn2)cc1C 48990557 WDXQCTSAFXYDFV-DEOSSOPVSA-N 455.606 4.326 0 40 JIAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1ccc(Cl)cc1F 67219505 VAHWPKOTKVSARO-UHFFFAOYSA-N 487.896 4.290 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)NCc1ccc(Cl)cc1 67318702 UMWRNDBJVCGRFI-UHFFFAOYSA-N 471.904 4.083 0 40 JIAB CSc1cccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)cc3Br)c2C)c1 67322698 ASJNNYYTLROTEX-UHFFFAOYSA-N 474.384 4.270 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(O)c(OC)c2)cc1 96115678 ZAPUPSJPVACDCZ-ZJSXRUAMSA-N 459.454 4.047 0 40 JIAB biogenic COc1cc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 96297833 DKVYRRTUBAJEII-FKBYEOEOSA-N 450.878 4.105 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102731598 HGXSYGKIRWSKDW-DNVJHFABSA-N 464.905 4.414 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 106372085 VQAFSCHEZLWAOG-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1)c1ccccc1 113949165 CTAGDMATVBLAGT-OAQYLSRUSA-N 479.440 4.258 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl 222571808 YMCJVECKAIBBIL-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4sncc4c3)CC2)cc1C 222578663 SKKMCORAZYIHQD-UHFFFAOYSA-N 459.593 4.043 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccc2c(c1)CCCC2 223112871 LAEIZKVRGJHTKK-XMMPIXPASA-N 490.069 4.036 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223207073 MGXPTUMWDKHOOL-RRPNLBNLSA-N 474.576 4.304 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 223559491 RCBSVIZOACUECM-UHFFFAOYSA-N 478.614 4.131 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 224880391 LGXCDMBNFDWGJK-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)[C@H](C)N(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 225116064 SMONDYBWCUUFPG-NSHDSACASA-N 488.418 4.183 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1 225524076 FDTFSFVMXKUKMD-LOSJGSFVSA-N 468.586 4.269 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2 225545515 DADSYMVFXOZHPE-DEOSSOPVSA-N 458.558 4.042 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225617421 SGCUAQMDDZGTDG-HSZRJFAPSA-N 478.976 4.387 0 40 JIAB CC(C)(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1 225895681 JXFHOOVOLCURGM-UHFFFAOYSA-N 487.677 4.408 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 225930326 SZJPMYGKYWHTEI-QZTJIDSGSA-N 454.644 4.054 0 40 JIAB CC(C)(C)c1ccc(CN(C[C@@H](O)COc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1 245228655 BCMYMRLPZJCJOQ-FCHUYYIVSA-N 466.043 4.067 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(C)cc32)cc1 260760976 CZEAEVNMIUUZLK-RUZDIDTESA-N 478.614 4.397 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(F)c(Cl)c1 408559414 VLWSESGTLWLHOC-UHFFFAOYSA-N 460.914 4.248 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)CCc2ccccc2)cc1 408608234 KYPPRPUACYIRRY-QFIPXVFZSA-N 480.630 4.066 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408649019 ZDXRETLUCKZHNB-IEBWSBKVSA-N 454.482 4.002 0 40 JIAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2Cl)c1 408668661 VIENWSVBKSJFEJ-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c(OC)c1 408701434 XXTXJPDEGXMLOW-UHFFFAOYSA-N 452.960 4.030 0 40 JIAB NC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408704133 JZBINQOPAHJCKW-DEOSSOPVSA-N 465.962 4.465 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccccc4)o3)c2=O)=N1 409032121 IYDNAGFJQQLDGR-FOOJEKODSA-N 470.550 4.058 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3C)n2C)C(C)C)c1 409060755 XPWLALBMYNWBFM-NRFANRHFSA-N 451.596 4.290 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)sc2c1CCCC2 409114467 JTKHYCGMGKULAL-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(Br)c2)C1=O 409249080 MPNOZLPTCGKHGU-KPKJPENVSA-N 493.173 4.210 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)C2=O)cc1 409250213 WMANNEXPHIJRLS-UDWIEESQSA-N 478.482 4.328 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409356696 HCXKOVXOCXDHDH-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)ccc1OC 409364631 XRGSPQZSABYNMQ-CXUHLZMHSA-N 466.437 4.186 0 40 JIAB CCN1CCN(c2ccc(-c3nc(CS(=O)(=O)c4ccc(C)cc4)cs3)cc2F)CC1 1615059044 UNOYZXDRWNCMHR-UHFFFAOYSA-N 459.612 4.373 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CCCCCC2 720365 SJQXUHDHXFPVQN-UHFFFAOYSA-N 466.426 4.395 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C2CCCC2)cc1 914963 NWBYOTSBTOFFJY-UHFFFAOYSA-N 452.576 4.481 0 40 JIAB O=C(CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)OCC(=O)c1ccccc1 990294 MRFPABYGZGVYRD-UHFFFAOYSA-N 461.084 4.322 0 40 JIAB CCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc2c(c1)OCCO2 1353690 LZASRGAWQOFXOO-UHFFFAOYSA-N 463.465 4.158 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NCc1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1376238 CTLXEZAXELGQNM-SANMLTNESA-N 499.596 4.481 0 40 JIAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCCC[C@@H]3C)cc2)CC1 1380707 VZULOMOOPHFLIC-CVDCTZTESA-N 495.649 4.074 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)NCCNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1C 1575163 GZCARMRURKCPDB-UHFFFAOYSA-N 480.696 4.028 0 40 JIAB Cc1c(C(=O)OC(C)C)sc2ncn(CC(=O)Nc3cc(Cl)cc(Cl)c3)c(=O)c12 1787516 MWAMRDPBZGVMGI-UHFFFAOYSA-N 454.335 4.277 0 40 JIAB CN(Cc1ccccc1)C(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 1953671 YZHBEALGMKUODF-UHFFFAOYSA-N 459.933 4.390 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2ccccc2c1=O 2630063 LLAIAZAXOJIILH-UHFFFAOYSA-N 478.961 4.177 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O 2652416 VQSHZRBERVIJRT-BSEYFRJRSA-N 487.553 4.170 0 40 JIAB Cc1ccc2c(COC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)cc(=O)oc2c1 3346424 CVHBGVKWULQNBO-UHFFFAOYSA-N 475.950 4.286 0 40 JIAB CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1cccc(C(F)(F)F)c1 3470267 LJIFTRJRBKOPFH-UHFFFAOYSA-N 498.552 4.086 0 40 JIAB COC(=O)Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(N4CCCC4)cc3)cc2oc1=O 6159890 ROHZBSUUDOHNON-UHFFFAOYSA-N 469.921 4.332 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1 6196861 BPOZRMFRTOBAMU-DEOSSOPVSA-N 476.556 4.066 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3N2)cc1 7060021 AEDUETLJZQCMTK-RRFJBIMHSA-N 458.868 4.114 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)cc1C 8595382 BZQOUBOBDAHTPA-AREMUKBSSA-N 475.545 4.361 0 40 JIAB aggregator CC1(C)CC(NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3c4ccccc4C(=O)N23)CC(C)(C)N1 8790178 WYWNIVVOBLWGKZ-UPVQGACJSA-N 456.590 4.063 0 40 JIAB biogenic CCCCn1cc(S(=O)(=O)c2ccc(CC)cc2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9119258 DEBMAZVQRHUXAB-UHFFFAOYSA-N 485.625 4.088 0 40 JIAB O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccs1 9138401 DQIHOBXTBXSCLG-UHFFFAOYSA-N 458.030 4.093 0 40 JIAB Cc1ccc(Cc2nn3c(=O)/c(=C/c4ccc(-c5cccc(C(F)(F)F)c5)o4)sc3nc2=O)cc1 9158069 HDEHDESGRVVLCJ-BKUYFWCQSA-N 495.482 4.237 0 40 JIAB COc1ccc([C@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1OC 9292389 GZMZHCSKXFQDLW-JWQCQUIFSA-N 453.502 4.211 0 40 JIAB COc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9295162 ADPFNQFJMQEFPP-PKTZIBPZSA-N 491.548 4.403 0 40 JIAB Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N(C)C)cc3)n2Cc2cccnc2)cc1 9309629 HIKWGYZXQZJCPE-LCUIJRPUSA-N 464.616 4.451 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1Cc1ccco1 9442601 MQHBTHIIKPBAMF-UHFFFAOYSA-N 464.503 4.055 0 40 JIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)NN3C(=O)NC4(CCC(C)CC4)C3=O)cc12 9477144 NOULJERWOJRHPZ-UHFFFAOYSA-N 471.970 4.194 0 40 JIAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 9596376 QLOQTHMMUWNJGR-UHFFFAOYSA-N 498.655 4.245 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)cc1S(=O)(=O)N1CCCC1 9637184 ASDRJGXXTGKWNE-UHFFFAOYSA-N 497.573 4.276 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(Cc4cccs4)n3-c3ccccc3)ccc21 9696773 ZIDPKCFQYDYXSJ-UHFFFAOYSA-N 460.584 4.414 0 40 JIAB CCN(CC)CCN(C(=O)c1cccc(S(=O)(=O)CC)c1)c1nc2ccc(OC)cc2s1 9707933 UDFLRZFTRNQTEL-UHFFFAOYSA-N 475.636 4.087 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc(C)c32)cc1 9753109 BEZUWWOGJIGKRM-AREMUKBSSA-N 491.544 4.061 0 40 JIAB COc1cc(C(=O)NCc2nnc3ccccn23)cc(Br)c1OCc1ccccc1 9765000 KTFYUXHIGURWSH-UHFFFAOYSA-N 467.323 4.009 0 40 JIAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccccc23)cc1 9829884 PETSUUHZHCKRFW-UHFFFAOYSA-N 462.527 4.291 0 40 JIAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2C2CC2)cc(Br)c1OCC(=O)N(C)C 10037048 WAJBKEWUVNFIND-JOCHJYFZSA-N 488.382 4.044 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCc3ccc(Br)s3)CC2)cc1 10501274 RRXPDDIAVWPHFB-UHFFFAOYSA-N 499.496 4.394 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC3CCCCCC3)c12 11696213 MUWQLNYJXDDTLT-QGZVFWFLSA-N 472.636 4.280 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)cc1OCC 11915330 JUMYVOQSCMRROT-HSZRJFAPSA-N 451.519 4.481 0 40 JIAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]n2)c(O)c1 12062984 BNTLAGRHOABVHF-UHFFFAOYSA-N 468.579 4.216 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccccc4Cl)ccc32)cc1 12180427 YHMGVDTWLSPFSA-UHFFFAOYSA-N 493.006 4.291 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(C)C 12390770 LPUCSRYRIYIJQL-QFIPXVFZSA-N 462.575 4.166 0 40 JIAB O=C(NC1CCC(C(F)(F)F)CC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12508161 QGLBKOMDQCUIHG-UHFFFAOYSA-N 498.523 4.500 0 40 JIAB COc1cccc(N(C(=O)[C@H](C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c2nc3ccccc3s2)c1 12529777 IYQKWKLWGFNQSI-ZYSHUDEJSA-N 461.543 4.309 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NCc3cccs3)nc2c1 12541902 NCKIKRSVRRFWDM-UHFFFAOYSA-N 489.600 4.107 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2nc(-c3ccc(C)cc3)no2)c1 12553060 LDXQCDOGBNBXGJ-UHFFFAOYSA-N 498.605 4.033 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)OCC(=O)Nc2nc(C)c(C)s2)cc1 12601564 BLGOBNWWKIMBFG-UHFFFAOYSA-N 467.547 4.135 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 12661838 GVSPHTZHTXDFIQ-VBKZILBWSA-N 498.841 4.175 0 40 JIAB biogenic C[C@H](OC(=O)c1ccccc1SCC(=O)NCc1ccco1)C(=O)Nc1ccccc1F 13039892 WXZFPJWIUFHTEK-HNNXBMFYSA-N 456.495 4.011 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 13114275 ZKCPVLFTBVJKAJ-NDEPHWFRSA-N 455.558 4.088 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@@]3(CCCC[C@@H]3C)C1=O)CC2 13118061 XPRCKLGRCFQQNO-RTFHYFGRSA-N 463.578 4.110 0 40 JIAB C/C(=C/C(=O)Nc1ccc(S[C@H](C(=O)Nc2nnc(C)s2)c2ccccc2)cc1)C(=O)O 13579242 FWOIZRACKPCVOD-HSNDNRACSA-N 468.560 4.288 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c(C)c1 13649330 WFYWDNYNMVASSO-UHFFFAOYSA-N 458.580 4.297 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1C 13679117 RLFRBJLFQXZCEY-HNNXBMFYSA-N 499.416 4.269 0 40 JIAB CCOc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(F)cc45)C3)sc2c1 13944945 BENLGLTWQIVEFH-OAHLLOKOSA-N 466.538 4.345 0 40 JIAB Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)c4cccs4)c3)cc2)c1C 14169232 GHLMENUNOXERQH-SLEBQGDGSA-N 496.570 4.080 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3cccc4ccccc34)CC2)cc1 14240383 HCKLJQFGIOTXEH-GOSISDBHSA-N 464.587 4.321 0 40 JIAB CCc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 15180659 JEEOHBJFEDLZEV-MRXNPFEDSA-N 478.998 4.261 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cc(OC)ccc2Br)c1 15309546 ZDXZTQYDYHFGIE-UHFFFAOYSA-N 455.374 4.049 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)NC(C)C 16575484 BDGNIDVXEGICHR-UHFFFAOYSA-N 450.866 4.306 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)c1 16960464 MDVNPCFUGGFTHX-UHFFFAOYSA-N 452.507 4.402 0 40 JIAB CCOc1ccc(-n2c(=S)sc3c(=O)[nH]c(SCC(=O)NCc4ccccc4)nc32)cc1 17315316 IILMQLIUYUZOJO-UHFFFAOYSA-N 484.628 4.312 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12 19236436 IDTHPRXUAAXHAY-AREMUKBSSA-N 483.620 4.240 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1N1CCCC1=O 19932514 BCJKJIUUXNEDSM-UHFFFAOYSA-N 489.446 4.341 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(C)cc2)cc1 20048357 UMPZXPJLYWXOFJ-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 20061025 LWGQSBAQZQWJEW-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1 20451315 WXLIERBEOHEQHG-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2C)cc1 20495140 WXUIYCJRPYOPLG-UHFFFAOYSA-N 463.559 4.483 0 40 JIAB O=C(NC[C@H](c1ccccc1Cl)N1CCCC1)c1cc(-c2ccc3c(c2)OCCO3)on1 21805257 XMUPUAWATDTBFP-HXUWFJFHSA-N 453.926 4.333 0 40 JIAB O=S(=O)(c1ccc(SCc2nc3ccccc3s2)nc1)N1CCN(Cc2ccccc2)CC1 22227517 KYEDUIGVLTYJSZ-UHFFFAOYSA-N 496.683 4.490 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1 22230281 GTOAPYJPVUJRKS-QHCPKHFHSA-N 464.587 4.063 0 40 JIAB COc1cc(C(=O)N[C@H](C)c2ccccc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254347 XLDFFTLYLAMZPS-QGZVFWFLSA-N 486.565 4.300 0 40 JIAB Cc1nc2sc([C@H](c3ccc(Cl)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22784215 UTKVITNSCULJLO-FQEVSTJZSA-N 453.999 4.365 0 40 JIAB CCOc1ccccc1NC(=O)Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O 23126317 LYQLAUJZJDYJNO-UHFFFAOYSA-N 495.333 4.365 0 40 JIAB O=C(Nc1ccc(F)cc1F)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 24573998 TWWHTYQTKFVNFH-UHFFFAOYSA-N 487.557 4.341 0 40 JIAB O=C(NCc1cccnc1)C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)CC1 30655202 NOIMLRIBCXGAOM-UHFFFAOYSA-N 485.613 4.224 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 30861901 BZGONRUKPOEFJA-SFHVURJKSA-N 456.539 4.215 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1OC 30870136 CEOPIJUEAHYDKW-UHFFFAOYSA-N 468.575 4.360 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2cccc(Br)c2)sc2c1CCCCC2 32125388 YWJMSUYEVOYPRU-UHFFFAOYSA-N 452.399 4.005 0 40 JIAB O=c1c2cn[nH]c2nc(SCc2nc(-c3ccc(F)c(Br)c3)no2)n1-c1ccccc1 33292205 QPELLJUOXGNENT-UHFFFAOYSA-N 499.325 4.353 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(O)n1 35378070 MDBGIVUWNGQSLR-UHFFFAOYSA-N 487.541 4.236 0 40 JIAB COc1ccccc1NC(=O)Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2 35456520 WCNTZQPTUMATKD-UHFFFAOYSA-N 498.558 4.255 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1 44872015 GUYFWPOTGSVWSO-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974677 VUFORXKWLAZNHK-UHFFFAOYSA-N 471.554 4.071 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2cccc(C)c2C)c1 57222863 YGWYQSZYBSXVBJ-UHFFFAOYSA-N 487.600 4.430 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1nnnn1Cc1ccccc1 57584851 TXIIRRBCPNJBPK-SANMLTNESA-N 464.573 4.483 0 40 JIAB CCN1CCN(c2ccc(NCc3cc4c(Br)c(OC)ccc4[nH]c3=O)cc2)CC1 57719615 UNYPARYOYCIJBR-UHFFFAOYSA-N 471.399 4.053 0 40 JIAB COc1ccc(C(=O)N2C=NN(C)[C@@]23SC(C(=O)c2ccccc2)=NN3c2ccccc2)cc1 59121252 UWROOBAQLOMDEI-RUZDIDTESA-N 471.542 4.087 0 40 JIAB Clc1cccc(N2CCN(CCNc3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)c1 63494564 XHMRDNIMNOKUOK-UHFFFAOYSA-N 484.995 4.227 0 40 JIAB COc1ccccc1CNC(=O)Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1 67207811 KLKAUROZEGLJIW-UHFFFAOYSA-N 485.313 4.432 0 40 JIAB Cc1cc(C(F)(F)F)c2c(=O)[nH]c(C3CCN(C(=O)[C@@H](C)Cn4cc(Cl)cn4)CC3)cc2n1 72341359 DLTKLEFCYJJDCM-LBPRGKRZSA-N 481.906 4.143 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2)c(OC)c1 79112223 CWIJTYMAJPTYJF-QFIPXVFZSA-N 482.558 4.261 0 40 JIAB O=C(NCCNc1ccc(C(F)(F)F)cn1)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21 84582020 NXDHGSALMOBKMK-RBUKOAKNSA-N 460.500 4.024 0 40 JIAB O=C(CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)Nc1ccc(-c2ccccc2)cc1 89851170 LPHFIXSGYWASDK-UHFFFAOYSA-N 485.609 4.452 0 40 JIAB O=C(N[C@H](CCNCOCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 98092256 KKUPBFMKUPMFRE-RUZDIDTESA-N 460.530 4.132 0 40 JIAB COc1ccc(CCN/C=C2/C(=O)N(c3cc(OC)ccc3OC)C(=O)c3ccccc32)cc1 101279883 RVRKWIIWSOCCLU-HAVVHWLPSA-N 458.514 4.073 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H]3C=C(C)c4ccccc4N3[C@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2C1=O 101488582 GIGLQGALMIHAOR-GPJHCHHRSA-N 463.965 4.354 0 40 JIAB CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(CC(=O)NC(=O)Nc2ccc(C)cc2C)c2ccccc21 106171025 KQQDLOJRRURMAK-QKNQBKEWSA-N 450.583 4.249 0 40 JIAB O=C(Nc1nnc(SCc2cccs2)s1)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1 109052729 JDTFQVVIKGMTAQ-JTQLQIEISA-N 452.533 4.162 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 138672614 NUYDITBABKYVDN-MAUKXSAKSA-N 473.367 4.103 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(OCCOc3ccccc3)c2)C1=O)N1CCCCC1 205796536 NOFXMCCZHORYMB-OQKWZONESA-N 466.559 4.193 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 222539478 NRPKKVKQGXXTOQ-CQSZACIVSA-N 469.832 4.499 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(C(C)C)cc1Br 222620153 SBVNPOPREILETD-OAHLLOKOSA-N 465.363 4.254 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCOC2CCCCC2)s1)c1ccc(Cl)cc1Cl 222908915 ZWNMIZYMLAUKDC-UHFFFAOYSA-N 493.438 4.115 0 40 JIAB COc1ccc(N(CC(=O)Nc2nnc(SC)s2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 223187970 AWZQFPRUAJPNQH-UHFFFAOYSA-N 499.039 4.064 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)cc1C(C)C 223285383 CETRYQNGMFUOSP-INIZCTEOSA-N 453.004 4.424 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223509315 GQSKYEYAHJCWDP-PKTZIBPZSA-N 455.543 4.138 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)Cc4cccc(Cl)c4)C3)s2)cc1 223554689 AINDFKWAMWELLB-SFHVURJKSA-N 491.038 4.347 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223637978 VQLIMPNDQZSUOT-JOCHJYFZSA-N 487.021 4.230 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccccn2)N1c1ccc(N2CCOCC2)cc1 223920958 PPYSVUZKXNAOGI-IZZNHLLZSA-N 482.613 4.281 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 223983223 DRRJQYSRPMKNQF-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CN(C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1 226005025 HZUFOLUMVGWGDL-UHFFFAOYSA-N 491.382 4.442 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)C2CCCCC2)cc1OC 226013060 FZYHFJLCGYKCDG-UHFFFAOYSA-N 496.629 4.497 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1Cl 226058309 XHHGPRRUPSLQRC-UHFFFAOYSA-N 465.984 4.040 0 40 JIAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2cccc(Cl)c2)C1)N1CCOCC1 257206875 BFGRNHKPKYRJHC-RUZDIDTESA-N 474.960 4.029 0 40 JIAB CCOc1ccccc1-c1cc(C(=O)N2CCC3(CC2)C[C@H](N(C)c2ccccc2)CO3)[nH]n1 257305820 SRRTZGGSYRNNAA-NRFANRHFSA-N 460.578 4.376 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc(OC)ccc2OC)S(C)(=O)=O)c2ccccc2O1 260763842 IBGSVTDRGPZQKZ-FXAWDEMLSA-N 490.622 4.057 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3F)C2)cc1 408560794 QAGHFMYTGDDOGA-AWEZNQCLSA-N 485.375 4.026 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408583401 ZPZXMRQZIZATAU-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(OC)c(Br)c3)C(=O)O)n[nH]2)c1 408634281 TWAOYXJSJDCPSR-IDUWFGFVSA-N 492.351 4.478 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408639881 HIZJKSAHZNHWQC-SJQPQTGYSA-N 486.568 4.106 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1C 408667930 QOZNGVWLZBMZOC-SFHVURJKSA-N 454.482 4.063 0 40 JIAB O=C(COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1 408670052 XVCQOAUMOFJLHY-SNHGZMDHSA-N 456.336 4.476 0 40 JIAB CCN(c1ccc(C(=O)NCCN2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1 408701113 RRTUXLBGUQBBRR-UHFFFAOYSA-N 475.680 4.230 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c(C)c1 408922324 ZHXXGDGMCMCINZ-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB COC(=O)C(=Cc1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1)C(=O)OC 409069797 WSVSHLJYUXCGTL-UHFFFAOYSA-N 479.721 4.144 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 409167679 JGTNYVUYNQGFBB-OAHLLOKOSA-N 464.440 4.029 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C 409355689 DHPMKSNBXAMDAI-UHFFFAOYSA-N 488.411 4.281 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1)[C@@H]1Cc2ccccc2O1 521257138 DBBZHIGONWOOLL-MHZLTWQESA-N 495.579 4.070 0 40 JIAB Cc1cc(C)c(C)c(OC[C@@]2(O)COCCN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)C2)c1 585286829 JFCNKBXROQINEE-ITHJLQSDSA-N 453.623 4.143 0 40 JIAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)c3ccncc3C)Cc3ccccc31)N2Cc1ccccn1 643567459 GMZCFOQYXZCGQQ-IZZNHLLZSA-N 483.616 4.217 0 40 JIAB O=C(c1cccc2cc[nH]c12)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575036 JYSSURYXZNRNER-UHFFFAOYSA-N 461.606 4.448 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C)c2ccc(C)cc2)cc1OC 854485 ULCXPKIKDGYZDD-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2CC)cc1 903428 QNEYDMZCUAZBDT-UHFFFAOYSA-N 458.613 4.127 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccccc1OC)Cc1cc2cc(C)ccc2[nH]c1=O 925669 YRGBDRSHVBMDEY-UHFFFAOYSA-N 460.582 4.179 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@H](c2ccccc2C(F)(F)F)NC(=S)N[C@@]1(O)C(F)(F)F 945423 WCOQYTGEMKOZKA-HUBLWGQQSA-N 454.417 4.036 0 40 JIAB CCOc1ccc2cc([C@H]3CC(c4ccc(OC)cc4)=NN3S(C)(=O)=O)c(Cl)nc2c1 1245624 SLCDLUHPWGQLMK-OAQYLSRUSA-N 459.955 4.406 0 40 JIAB CC1(C)[C@@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1Cc1ccc(F)cc1 1249846 SSRVHBQUOLNZPR-JOCHJYFZSA-N 474.492 4.151 0 40 JIAB Cn1c(Cn2cnc(Cl)c2Cl)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 2154206 NKDJUXNRSAYBKB-UHFFFAOYSA-N 465.288 4.116 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(n[nH]c3-c3ccccc3)C(=O)N2c2ccc(C(=O)O)cc2)cc1 2751071 RLTUOSJFSNYPCK-HSZRJFAPSA-N 453.454 4.311 0 40 JIAB O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccco1 2967561 VVQUWBYQZKXZPS-NRFANRHFSA-N 476.533 4.407 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3ccccc3n12 3318828 MROCHROJTCHPBA-UHFFFAOYSA-N 461.591 4.083 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3331536 NSSARYLXVKKSOW-JPYJTQIMSA-N 456.498 4.211 0 40 JIAB NS(=O)(=O)c1ccc(CN[C@H](C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1 3431319 DSMPNPWQQOMDFY-FQEVSTJZSA-N 497.926 4.476 0 40 JIAB Cc1ccc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)NCc4ccco4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc1 4236709 VXPILAPLPHSXCC-SKWSRTDQSA-N 498.620 4.397 0 40 JIAB biogenic,in-vitro CO[C@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4758312 WEEZXTYSZCCMIM-WMJDNDCMSA-N 463.574 4.073 0 40 JIAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)c2ccco2)cc1 8601861 KCEYRFXTWIRVGG-IBGZPJMESA-N 491.484 4.239 0 40 JIAB O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 8684396 VBUFEYZCVBBRCN-UHFFFAOYSA-N 499.420 4.259 0 40 JIAB aggregator C[C@H](NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1)c1ccccc1 8744949 RFQMLQJMMLEBDM-KRWDZBQOSA-N 452.532 4.140 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1ccc(N2CCOCC2)cc1 8777420 GRGOMPDACMSBQW-UHFFFAOYSA-N 482.584 4.047 0 40 JIAB C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/C3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 8789329 YLGZIVFTZIXXIM-SIQPSBIZSA-N 485.665 4.103 0 40 JIAB biogenic COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc1OC 8843614 FPPVOXNDKUUDCA-GOSISDBHSA-N 480.746 4.386 0 40 JIAB C[C@@H](Oc1ccccc1F)c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)o1 8861854 JIMAVCYIIZBAAT-ZIAGYGMSSA-N 456.499 4.205 0 40 JIAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc2Oc2ccccc21 8961119 HFUBYKHFTDSRGI-UHFFFAOYSA-N 452.488 4.031 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)C1 9219416 QWTJTJITMXFLSU-ZACQAIPSSA-N 475.680 4.112 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)cc1 9262852 SXUSAQVDHUTOHD-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB C[C@H]1Cc2cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc2N1S(C)(=O)=O 9417404 RYGNYMMGJMNXJW-AWEZNQCLSA-N 452.561 4.026 0 40 JIAB O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)S(=O)(=O)c1ccc(Br)cc1 9451835 UJPYXVBEEFCKTH-UHFFFAOYSA-N 470.341 4.172 0 40 JIAB CN(C[C@H]1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9489522 SRBMODOZQVZEHH-OAQYLSRUSA-N 490.585 4.282 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OCC 9493022 KDHRDHRMNUTRRP-HXUWFJFHSA-N 488.650 4.379 0 40 JIAB O=S(=O)(Nc1ccc(Br)cc1)c1cccc(NS(=O)(=O)c2cccs2)c1 9493898 BXKSPJYIEWGXSD-UHFFFAOYSA-N 473.395 4.112 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1 9519542 FYCIDKAYTVCASA-ROUUACIJSA-N 479.602 4.211 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)Nc4ccc5c(c4)OCO5)cc3C2=O)c1 9583009 WAHDMSSHTQCKGS-INIZCTEOSA-N 486.480 4.017 0 40 JIAB COc1ccc(-c2cn3nc(SCC(=O)Nc4cc(OC)ccc4OC)ccc3n2)cc1 9712870 DNCRDHPIDQUMMX-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9716827 GQYMIHDGWFTOLG-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9723295 VRTYRXSEZOWZQK-GOSISDBHSA-N 487.672 4.409 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9745431 KLMMCUNCGFIMGL-SFHVURJKSA-N 486.663 4.493 0 40 JIAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccccc1 9752868 FDINZVDGGKGENF-RUZDIDTESA-N 461.518 4.052 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(C)cc3c2=O)cc1 9857241 LADOSEVIPLLBRI-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB COCCNC(=O)c1c(NC(=O)CN2CCC[C@@H]2c2nc3ccccc3s2)sc2c1CCCC2 9883692 ROLUJTNZXAUPTE-GOSISDBHSA-N 498.674 4.388 0 40 JIAB COc1ccc(-c2cc(C(=O)NCc3ccccc3S(=O)(=O)N(C)C)c3ccccc3n2)cc1 9898473 SDEOJEZJJNICGL-UHFFFAOYSA-N 475.570 4.091 0 40 JIAB Cc1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)cc(=O)n2c1 9960016 FROYXMQAQBGZHT-UHFFFAOYSA-N 469.526 4.272 0 40 JIAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccs3)nc12 10187130 MIMBZOCRVDTWAK-SFHVURJKSA-N 498.655 4.448 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)NCc3ccco3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 11695908 JOYNYGLHSRBDAI-UHFFFAOYSA-N 467.572 4.219 0 40 JIAB COc1ccc2oc(=O)c(-c3ccc(OCC(=O)Nc4ccc(NC(C)=O)cc4)cc3)cc2c1 12388973 HNEWAZGJTODZPT-UHFFFAOYSA-N 458.470 4.445 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3cccs3)C2=S)cc1 12420771 VWNUVVCNZSOZCE-NRFANRHFSA-N 483.590 4.469 0 40 JIAB O=S(=O)(c1cccc(CN2CCCC[C@@H]2c2nc3ccccc3s2)c1)N1CCOCC1 12676265 PRJHURFNCBGBIJ-OAQYLSRUSA-N 457.621 4.044 0 40 JIAB Cc1ccc(CSc2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)s2)cc1 12774596 CJDJEEKXKLCWQU-UHFFFAOYSA-N 489.069 4.113 0 40 JIAB C[C@@H](NC(=O)CSc1nccn1-c1ccc(Br)cc1)c1ccc(-n2cncn2)cc1 12798576 RNAWYUDRIKTWBS-OAHLLOKOSA-N 483.395 4.185 0 40 JIAB C[C@@H](OC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1 12802608 PEIUFGGQYRDWEI-SNVBAGLBSA-N 463.239 4.312 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)NC(Cc4ccccc4)(Cc4ccccc4)C3=O)n2)c(OC)c1 12816509 UOLILOPVMDEXED-UHFFFAOYSA-N 498.539 4.030 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)CC2)cc1 12908982 BZMLHXDBVWVVGG-UHFFFAOYSA-N 495.384 4.409 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1 13010093 XMPNOQVCRIHIHJ-UHFFFAOYSA-N 491.577 4.090 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)Cc1nc2scc(-c3ccco3)c2c(=O)[nH]1 13121218 OEQXLTHKPLGOSR-UHFFFAOYSA-N 478.452 4.214 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc(-c3ccco3)n1C)CC2 13164456 BDMUVHGDUUZEQF-DEOSSOPVSA-N 490.585 4.359 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)c1 13506859 VPNCXTKLFKXLMO-AREMUKBSSA-N 489.572 4.160 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686321 LDHYWOQOCRXKLX-FQEVSTJZSA-N 466.003 4.053 0 40 JIAB COc1ccccc1-c1nc(S(=O)(=O)c2ccc3c(c2)OCCO3)c(NCc2ccco2)o1 13727830 LHZJUXJAXOITMO-UHFFFAOYSA-N 468.487 4.159 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCN(c2ccccc2)CC1 13942847 JHLHXKMBOCNINU-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 13955810 XXQWHTJROPDVRW-UHFFFAOYSA-N 465.913 4.142 0 40 JIAB O=C(Nc1nc(CN2CCCC2)cs1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1 14186643 QGANZJILGBCUMG-UHFFFAOYSA-N 477.011 4.445 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)nc1C 14269499 GTUOBLHEPZEJNG-UHFFFAOYSA-N 455.561 4.334 0 40 JIAB C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 15043527 QUFMOGMMMTXJGI-FQEVSTJZSA-N 457.574 4.337 0 40 JIAB CCOc1ccc(CCNC(=O)c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OCC 15897375 YTKWAHFZXXPFSI-UHFFFAOYSA-N 486.565 4.396 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 16001984 BBELLZXOZFNQMS-XVOBZGQLSA-N 452.485 4.388 0 40 JIAB O=C1Nc2ccccc2/C1=N/N/C=C1\C(=O)N(c2ccccc2C(F)(F)F)C(=O)c2ccccc21 17837080 YUTUKVHDHFBPAW-LGMDPLHJSA-N 476.414 4.179 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc2c1 19568080 QWLRUHDXDBWVCB-AREMUKBSSA-N 489.668 4.286 0 40 JIAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868079 ISBFHJYSWKIZFK-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1)c1ccccc1 19934844 MUDOZYCJFQWHHE-FQEVSTJZSA-N 491.613 4.356 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1 21156740 JQYDDBNFMLWXLL-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB COc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786609 FGLMWSCYEOPXCR-NRFANRHFSA-N 482.602 4.477 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1 21797665 QTGLKXCVVLELLN-UHFFFAOYSA-N 463.563 4.090 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N3CCN(C(=O)c4cccs4)CC3)c2n1 21942316 CIASPRVVNRSNLK-UHFFFAOYSA-N 464.374 4.275 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697642 IAPCCWWXFCYDQR-RUZDIDTESA-N 485.987 4.213 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)O[C@@H](C)C2 24317625 CCOPUVIANZOTNT-INIZCTEOSA-N 493.025 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccccc2Sc2ccccc2)cc1C 28210177 WICREHINHYLHAV-NRFANRHFSA-N 496.610 4.473 0 40 JIAB COc1ccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccc(OC)cc2OC)cc1 28527937 FIMOXAYJNVFHPB-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1 32879619 AVGNUHOJOCQVMP-UHFFFAOYSA-N 497.661 4.057 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)Nc3cccc(C(F)(F)F)c3)nc2s1 32995977 PVSKSTOJYGKTIP-UHFFFAOYSA-N 459.453 4.467 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)NCc3ccc(Cl)cc3)nnc12 33255064 IJSLUOKJUGURPL-UHFFFAOYSA-N 476.389 4.170 0 40 JIAB CNC(=O)NC(=O)[C@H](C)SC1=N/C(=C/c2ccc(C(C)C)cc2)C(=O)N1c1cccc(OC)c1 33474050 CTHHULLFDOMLTK-REIAIGDLSA-N 480.590 4.140 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O 34889486 VWECLGRTBUJHQW-YQVWRLOYSA-N 451.592 4.427 0 40 JIAB O=S(=O)(c1ccccc1Br)N1CCN(Cc2csc3ccccc23)CC1 36408678 TUMZZKQAEXAGJJ-UHFFFAOYSA-N 451.411 4.170 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@@H](c3ccc(Cl)cc3)C[C@H](c3ccccc3Cl)N2N1 38223278 NHXWTVUJQYDQMX-QZTJIDSGSA-N 474.348 4.083 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2cccs2)cc1)NC1CCCCC1 38654744 RSBCEHBTXFTWME-UHFFFAOYSA-N 454.621 4.405 0 40 JIAB CCn1cc(C(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c(=O)c2ccc(C)nc21 38789457 MHHCHUFDLFWHOR-UHFFFAOYSA-N 454.534 4.034 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421159 GJLIUAMCSBPXMD-GOSISDBHSA-N 462.550 4.324 0 40 JIAB Cc1ccccc1-c1noc(-c2sc3ncn(CC(=O)NCc4ccc(F)cc4)c(=O)c3c2C)n1 49421751 VLPFZXFONCOBPQ-UHFFFAOYSA-N 489.532 4.247 0 40 JIAB CC(C)(C)OC(=O)N1CCC(COC(=O)c2occc2CS(=O)(=O)c2ccccc2)CC1 58049172 FBWDCAIQESFQGJ-UHFFFAOYSA-N 463.552 4.057 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3Cl)Oc3cc(C)ccc32)cc1 64986364 SKVOOWCNEHPYRJ-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(Br)c(C)c4)nc23)c(C)c1 67255719 IBTXOVHEOSAECH-UHFFFAOYSA-N 498.406 4.369 0 40 JIAB CCOC(=O)C1=C(CN2CCN(c3cc(C)ccc3C)CC2)NC(=O)N[C@@H]1c1ccc(SC)cc1 67286997 AXXKDZUXZYAJIG-RUZDIDTESA-N 494.661 4.019 0 40 JIAB Cc1cc(NC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)c(CCO)c2=O)ccc1Br 67301781 FDKJDBASMOQPLF-UHFFFAOYSA-N 490.785 4.117 0 40 JIAB C[C@H](COc1ccc(F)cc1F)NC(=O)c1nnn(-c2ccc(Br)cc2)c1C1CC1 68812575 AEODSVMBSKUVPP-GFCCVEGCSA-N 477.309 4.383 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCN1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 69576756 UWUQRWHPYHTXPC-UHFFFAOYSA-N 499.537 4.295 0 40 JIAB COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)[nH]c2c1 96113914 RETMXRSRBQAOML-KRWDZBQOSA-N 497.459 4.162 0 40 JIAB biogenic O=C1[C@@H]2[C@H]3CCCCN3[C@@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 100202100 XBBKJXQYCRFCCP-CPBHOCDRSA-N 495.554 4.242 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(Br)c1O 100313194 MWKXMIDDLDEQEP-NVNXTCNLSA-N 451.704 4.300 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(OC)cc2)n1CC 101189484 NQOVJLZFWCGUBK-UHFFFAOYSA-N 456.568 4.324 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 101406613 FUISCGUEUBDJNY-LJQANCHMSA-N 462.531 4.445 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 222989482 VCXZJCGNJMACNU-NRFANRHFSA-N 490.600 4.031 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)c1 222990478 HPLYMPQGPUIMCC-MHZLTWQESA-N 474.601 4.486 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 223301873 RQEOLOOOKZHCIP-IBGZPJMESA-N 482.602 4.469 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223329768 VCJKSLANMZBFMK-TZYHBYERSA-N 463.559 4.280 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 223757378 YVLJZVHAYJXQLO-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)cc1 224025951 VVXPARCPKALZIA-ZEQRLZLVSA-N 484.537 4.476 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 224562690 YOISBOIWJOROFS-QHCPKHFHSA-N 466.578 4.223 0 40 JIAB CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2ccccc2O1 224791336 DPHDJFDXSWREPL-QHCPKHFHSA-N 470.635 4.427 0 40 JIAB COc1ccc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2c1 225535279 AGYVRMVZPTYQMC-UHFFFAOYSA-N 450.482 4.378 0 40 JIAB Cc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)c3ccc(Cl)cc3)s1)CC(C)(C)O2 225829988 KXSOWZVCVBKZDT-MRXNPFEDSA-N 493.010 4.333 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)COc3ccc(S(=O)(=O)NC4CCCC4)cc3)cc2)no1 226086391 OVPCKCSEQJHVGJ-UHFFFAOYSA-N 498.605 4.022 0 40 JIAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1ccccc1C 226338025 BXEPYJQLNNIMDR-BQYQJAHWSA-N 463.275 4.323 0 40 JIAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 257312700 UPFBBLXAPXEFJM-UHFFFAOYSA-N 491.824 4.372 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 260941235 RUTGWCKPGBYELV-HFJWLAOPSA-N 492.597 4.018 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)Nc1ccc2c(c1)OCO2 408560851 QJFZCJZHCPLOPS-UHFFFAOYSA-N 494.447 4.252 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCc2ccccc2C1 408561279 RRNVNSBMAHGMCC-UHFFFAOYSA-N 490.503 4.470 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 408645331 LBQYKFAWQSXUOK-NSHDSACASA-N 471.724 4.190 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1 408666322 YIZYJOLMUSYKIR-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)c3)C(=O)[C@H]2C1 408668102 QVQYZJQOLVNWJH-YGOYIFOWSA-N 472.541 4.108 0 40 JIAB COc1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)c(OC)cc1Cl 408674544 AANHULIEIAESLJ-UHFFFAOYSA-N 490.965 4.097 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409057216 JERLHFITLGKBJJ-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 409064856 QKVMANZBWSJUNQ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cccc(Cl)c1Cl 409210842 GZROQXITQPRCLQ-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 409341197 DLCWDPUAQXJQJR-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB O=C1CCCCN1CCCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 585281321 YUOLGWQSAVYWDX-NDEPHWFRSA-N 484.612 4.403 0 40 JIAB CNS(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccc3noc(-c4ccc(F)cc4)c3c2)cc1 1584887970 WDSANUJBVAHHBK-AWEZNQCLSA-N 453.495 4.033 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)cc2)n1C 687477 MDARYLYFUZDCGM-CQSZACIVSA-N 473.986 4.007 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccc(OC)cc2)s1 976933 LHDRRVKMEGTKIN-UHFFFAOYSA-N 466.592 4.396 0 40 JIAB c1ccc(-n2nnnc2SCc2ccc(CSc3nnnn3-c3ccccc3)cc2)cc1 1057007 JWYSTNHMKPYKPL-UHFFFAOYSA-N 458.576 4.223 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)cc1C 1339479 OYVDAVPNCINWFT-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc1OC 2213192 BJNZMFKENKVCTO-UHFFFAOYSA-N 480.546 4.246 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)c2)C1 3242423 SGKZEYDTKJAHHF-HUUCEWRRSA-N 475.636 4.217 0 40 JIAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1C(F)(F)F)CCCC3)C(=O)NC(N)=O 3342214 UHYAUGRAODUXSI-SNVBAGLBSA-N 496.536 4.020 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 3416439 GVLVGKODIYLMSI-UHFFFAOYSA-N 496.482 4.365 0 40 JIAB CCc1ccc(-n2c(S[C@@H](C(=O)NC(=O)NC)c3ccccc3)nnc2-c2ccncc2)cc1 3558011 FTOZLAMJJICIAM-OAQYLSRUSA-N 472.574 4.181 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@H]3C)cc2c1 6177332 MYUWGQSGCYMKGK-DWXRJYCRSA-N 478.556 4.112 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)c1 8666967 XYFKJVWIUGPRQP-VWLOTQADSA-N 490.629 4.323 0 40 JIAB O=C(C[C@H]1C=CCC1)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 8708175 XYJIULFAYWJHMK-KRWDZBQOSA-N 475.998 4.272 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4scc(-c5ccccc5)c34)CC2)cc1 8726259 QHODXGIRDZJDEL-UHFFFAOYSA-N 492.626 4.380 0 40 JIAB Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1 8917616 VMGJGEZZLNOLSC-UHFFFAOYSA-N 467.881 4.266 0 40 JIAB CC(C)OC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 8964559 YRFRIBDYZIIIDT-SUUHJWNJSA-N 480.692 4.232 0 40 JIAB biogenic CC[C@H](Sc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(F)cc1F 9095886 YLKFLWOXTDLGPW-SFHVURJKSA-N 493.967 4.229 0 40 JIAB COc1cc([C@@H]2c3c(n[nH]c3-c3cc(C)cc(C)c3O)C(=O)N2Cc2cccnc2)ccc1O 9123849 SDFUACCIJIHVQN-XMMPIXPASA-N 456.502 4.254 0 40 JIAB CC[C@@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1cc(C)ccc1C 9152081 HBPQNJDKOPQBOD-GOSISDBHSA-N 456.593 4.018 0 40 JIAB CCn1c(SCc2nc(-c3ccc(OC)cc3)no2)nnc1-c1ccc2c(c1)OCCO2 9193264 MJHPRUIVMHSZIR-UHFFFAOYSA-N 451.508 4.087 0 40 JIAB COc1ccc(-c2cc3ncn(CC(=O)Nc4ccc(N5CCCC5)cc4)c(=O)c3s2)cc1 9205934 RGOXQVKKOMGTJI-UHFFFAOYSA-N 460.559 4.373 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3)c2=O)OCCO4)cc1 9225381 RSBISONETDCJJX-UHFFFAOYSA-N 471.513 4.032 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9256219 LULIKDRFUJAIGH-UHFFFAOYSA-N 451.573 4.394 0 40 JIAB CC(=O)NCc1ccc(C(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)o1 9284127 PEEMUPCYGFIXMY-UHFFFAOYSA-N 461.396 4.113 0 40 JIAB COc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9295160 ADPFNQFJMQEFPP-DHIUTWEWSA-N 491.548 4.403 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cccc(Cl)c1Cl 9335142 VOXTYINVPXLZNU-UHFFFAOYSA-N 490.320 4.166 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Sc3nccn3C)cc2)cc1 9337996 OQQCHRPWLFWWCZ-KRWDZBQOSA-N 470.620 4.387 0 40 JIAB O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)NC[C@H]1CCCO1 9394803 DTFPMEKYWRLAKZ-LJQANCHMSA-N 472.010 4.112 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 9534837 JWYOWOZSLQALTK-JTQLQIEISA-N 469.876 4.258 0 40 JIAB CCN(C(=O)[C@H](C)OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 9716586 GXBQPOXRRLSXSP-INIZCTEOSA-N 458.561 4.147 0 40 JIAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1ccc(F)cc1)C(=O)N2CC(=O)Nc1ccccc1C 9752991 DBMWDRUGRUJJAH-AREMUKBSSA-N 475.545 4.361 0 40 JIAB CCCOc1ccc(-c2csc(NC(=O)C[C@@H]3CCS(=O)(=O)C3)c2C(=O)OCC)cc1 9763851 OEQAMXNOKSZRKN-HNNXBMFYSA-N 465.593 4.144 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10025290 DOUUUGHRJUEOKX-UHFFFAOYSA-N 480.952 4.113 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccc(Br)cc1Br 10677716 INERRXYPHRCQQW-UHFFFAOYSA-N 479.172 4.435 0 40 JIAB CC(C)c1cc(O)nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(F)cc2)n1 11855622 SPWRIZIJKWPOCS-UHFFFAOYSA-N 453.499 4.376 0 40 JIAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 11915511 GJELLMYERRAHBT-UHFFFAOYSA-N 492.601 4.187 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)no2)cc1F 11917054 UYTKVULNEUPWJV-KRWDZBQOSA-N 462.930 4.272 0 40 JIAB CCN(CC)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1 12342202 ATFANGXTUZOETN-UHFFFAOYSA-N 466.028 4.098 0 40 JIAB CN(CC12CC3CC(CC(C3)C1)C2)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 12414078 NLZJAUCXXRGAAZ-DSQUVOCVSA-N 451.032 4.168 0 40 JIAB CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12609109 IAUDVMBXVIALMC-UHFFFAOYSA-N 495.620 4.413 0 40 JIAB CCOc1ccc(NC(=O)c2cc(Br)ccc2F)cc1S(=O)(=O)N1CCCC1 12745082 IVYOWPNZNBCLMH-UHFFFAOYSA-N 471.348 4.024 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031418 DMNLMVLADJZPMF-AREMUKBSSA-N 487.560 4.164 0 40 JIAB Cc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C 13038081 DDYWNQQHLXPZKS-SFHVURJKSA-N 492.542 4.056 0 40 JIAB CCCCn1c(CCC(=O)Nc2cccc(CC)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 13056884 SSKCNSSNPSXSFE-UHFFFAOYSA-N 456.612 4.220 0 40 JIAB C[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1 13496107 SULZYTFMTUMBAG-INIZCTEOSA-N 472.592 4.031 0 40 JIAB CCCNC(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)N(C)c1ccc(Br)cc12 13635523 LIDVDWUMJWAYDZ-HSZRJFAPSA-N 467.367 4.128 0 40 JIAB Cn1c(CCCNC(=O)c2ccc(F)c(Cl)c2)nc2cc(NC(=O)c3cccnc3)ccc21 13729620 CSBRHMMZPSFGFZ-UHFFFAOYSA-N 465.916 4.376 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 13845051 AYOMULGUDDCEBX-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB Cc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2)cc1 14577317 ZCRJCHJMRXHDSH-HSZRJFAPSA-N 454.617 4.363 0 40 JIAB COc1ccc2nc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)ccc2c1 15583690 OBAXXYBYDWVUOU-UHFFFAOYSA-N 451.479 4.436 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccc(F)cc3)c21 15671089 LNWFWANIIBDKEF-GOSISDBHSA-N 467.360 4.023 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 17920709 PMPHXELDAIEPJO-SLSDLSHTSA-N 474.513 4.072 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cs2)cc1OC 18017636 BOEXODGFKBMQNU-UHFFFAOYSA-N 457.983 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2cccc(Cl)c2C)cc1 19856067 IYEULIAYMRNGSU-UHFFFAOYSA-N 486.977 4.197 0 40 JIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1CCCN1CCOCC1 19882082 LUNWKBGWBZEBRG-OAQYLSRUSA-N 473.356 4.367 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(C(C)C)ccc3OC)CC2)cc1 20018616 BVRTYTWXXMZNQL-SFHVURJKSA-N 474.623 4.105 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)Oc2ccccc21 20049255 QQKZXXLNWMDOCZ-XJVZSZGSSA-N 466.603 4.320 0 40 JIAB O=C(NCCc1ccc(Br)s1)c1occc1CS(=O)(=O)c1ccccc1 22226214 KEUAIMKYNMWWOG-UHFFFAOYSA-N 454.367 4.050 0 40 JIAB Cc1ccc(F)cc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233866 JXMUIHCUUNOEEK-UHFFFAOYSA-N 460.502 4.257 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccccc1 22429230 JCBQCXQSTXMBKY-UHFFFAOYSA-N 482.602 4.303 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1 22627246 HHHPYHOZUJNDCJ-NRFANRHFSA-N 467.570 4.254 0 40 JIAB COc1ccc([C@@H](CNc2nc(-c3cccnc3)nc3ccccc23)N2CCOCC2)cc1OC 23078363 CHVIUTGAPMXYNU-HSZRJFAPSA-N 471.561 4.194 0 40 JIAB O=C(Cn1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CSC2)NCc1ccc(F)cc1 23139595 YJDCZJLVRPMGSU-UHFFFAOYSA-N 478.471 4.357 0 40 JIAB COc1cccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC)c(OC)c2)c1 23547429 PBJCVVNBMOFWNL-UHFFFAOYSA-N 462.527 4.387 0 40 JIAB O=C1c2ccccc2N[C@@H](c2csc(-c3ccc(F)cc3)n2)N1CCCN1CCOCC1 28653312 UWLVFOPWZMRDHA-JOCHJYFZSA-N 452.555 4.238 0 40 JIAB Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)n(C[C@H]2CCCO2)c1C 29619055 OZPSABDPQZXHNZ-XXBNENTESA-N 459.612 4.056 0 40 JIAB O=C(CN1CCOCC1)Nc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 29812900 KETWVPOENFQFRW-RUZDIDTESA-N 461.587 4.429 0 40 JIAB O=C(NCc1nc2ccccc2s1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 30972728 JNCWAGLEPXFVAC-UHFFFAOYSA-N 495.582 4.188 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3)n2)cc1 32616441 OTYNOKDVJBCEMR-IBGZPJMESA-N 476.558 4.027 0 40 JIAB Cc1ccc(-c2nnc([C@H](C)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)o2)cc1 32739745 MBFDWFMSJIVHEK-KRWDZBQOSA-N 473.499 4.381 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@@H](O)CO[C@@H]1CCCc2ccccc21)NCc1ccc(F)cc1 32888293 WZRGDAQADOECRL-YIXXDRMTSA-N 487.575 4.489 0 40 JIAB O=C(OCCOc1c(Cl)cccc1Cl)c1sccc1S(=O)(=O)N1CCCC1 32901247 ZOEGMAANGNTKTM-UHFFFAOYSA-N 450.365 4.075 0 40 JIAB CN(C)c1c(Cl)cccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1 32925786 XMVQVGMOTGIPAY-UHFFFAOYSA-N 450.004 4.152 0 40 JIAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1F 32974860 MPJLKBUTFDTQFC-UHFFFAOYSA-N 495.486 4.241 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 33028209 KQKCDOPTCANZTB-GOSISDBHSA-N 479.602 4.177 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 35103535 XZHWHAUIDISMKT-UHFFFAOYSA-N 482.558 4.298 0 40 JIAB CC[C@@H](NC(=O)CN1C(=O)N[C@@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 36758700 SMHWWVLHDQNFLY-UZSYQUHHSA-N 464.404 4.153 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)cc1 40478486 CJIPWRHMNJYEIF-UHFFFAOYSA-N 467.447 4.177 0 40 JIAB CCOc1cc(C(=O)Nc2nn3c(-c4ccccc4)nnc3s2)cc(OCC)c1OCC 41076432 ZOZKWTYUPURJBW-UHFFFAOYSA-N 453.524 4.301 0 40 JIAB O=C(NCCc1ccccc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421083 VYXFSXCFBNSDSW-UHFFFAOYSA-N 476.577 4.366 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)c1 57488302 MAXZOGYFBBWQPK-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB CC(C)c1ccccc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57494121 XOCANMOETWEVPW-UHFFFAOYSA-N 453.589 4.291 0 40 JIAB CCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)c1 58166123 JBLCGVACXNLYHO-LEOXJPRUSA-N 468.525 4.180 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@@H]1c1ccc(F)cc1 59600362 FILUAGFZXAGHPO-DLBLZJNESA-N 472.541 4.091 0 40 JIAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC(C)C)cc1)CC(=O)N2c1ccc(F)cc1 66089737 SAMGOJYBTACLAX-IBGZPJMESA-N 470.522 4.209 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)NCc1ccc2c(c1)OCO2 67207571 OYDYQAHXWIMUIR-UHFFFAOYSA-N 481.306 4.013 0 40 JIAB CCCc1nn(-c2nc3ccccc3s2)c(O)c1[C@@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O 101983673 ZQVUDZRHCJMPJL-KRWDZBQOSA-N 489.557 4.146 0 40 JIAB COC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 106722608 NOZMCYMVLFUGKH-YVLHZVERSA-N 462.321 4.237 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1cccc(Cl)c1 145473537 RKELRSZEYUDMKI-IBGZPJMESA-N 477.948 4.027 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 205695211 LAHLAENREMBMFE-RGVLZGJSSA-N 481.505 4.019 0 40 JIAB CSc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1C(=O)N1CCC(C)CC1 222704550 HZGSGPUUIODMEP-KRWDZBQOSA-N 490.647 4.091 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223549177 VRAUTQCSAABCNU-GOTSBHOMSA-N 455.543 4.138 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223645863 XDAGDGDULBSJOO-FQEVSTJZSA-N 472.994 4.089 0 40 JIAB COc1cccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](C)C(=O)NC2CCCC2)c1 224036941 QXFXNTLHHXZYCF-OAQYLSRUSA-N 452.595 4.475 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3ccc(C)cc3C)Oc3ccc(C)cc32)cc1 224505694 NBMVGMXTFLOINC-SANMLTNESA-N 494.613 4.072 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 224648753 CKABFROXRKCSCJ-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB COc1ccccc1OCCNC(=O)CCCN(c1ccccc1-c1ccccc1)S(C)(=O)=O 224902768 ZPANJRYCEQUHKD-UHFFFAOYSA-N 482.602 4.104 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc(N3CCCCC3)cc1)O2 224967648 SRWVICMVZOKEGE-QHCPKHFHSA-N 471.623 4.140 0 40 JIAB COc1cccc(N(C)C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)c1 226007258 TZRPTKIEOHMTER-UHFFFAOYSA-N 495.439 4.444 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccccc2)cc1OC 226010719 UGWHZDRKCFUMNS-UHFFFAOYSA-N 497.598 4.143 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1 226086303 KGOLOTHKEPOUQS-UHFFFAOYSA-N 481.412 4.304 0 40 JIAB Cc1ccc(C(=O)Nc2nc3cc(S(C)(=O)=O)ccc3s2)cc1NCc1cccnc1 257220600 DLIYJEPUYUWQDY-UHFFFAOYSA-N 452.561 4.268 0 40 JIAB CC(C)(C)c1cc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N3CCCCC3)C2)[nH]n1 257283270 OXOOLLYGGWOUDB-AVRDEDQJSA-N 470.589 4.159 0 40 JIAB COC(=O)COc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cccc1OC 408527431 DMEOXRVWCYJJQU-UDWIEESQSA-N 498.557 4.045 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1 408559433 XCIDSVWCHBVYII-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)c1 408584151 MKTRUCRATVDWDE-HXUWFJFHSA-N 452.576 4.312 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408587535 DSIRCLROVCMPQG-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408611680 QRIAWTUYSZRCBW-OAQYLSRUSA-N 496.629 4.345 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1OC 408623653 PFOHLYBBQCKIEH-UHFFFAOYSA-N 488.993 4.439 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408639644 GKUXLYGNQYNXMG-OAQYLSRUSA-N 486.524 4.117 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)cc1 408641250 CCSNUKUJOHCAKF-IWMITWMQSA-N 468.937 4.010 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408655347 ROTBHLQEQYFRAZ-CZAAIQMYSA-N 450.922 4.310 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@H]2C1 408655356 CSULJQXOOAMDTR-UAOJZALGSA-N 454.910 4.061 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)CC1=O 408668734 VJFZAQDQIAFUGM-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OC(C)C 409014865 LTYRQKYDMQCNQG-YBFXNURJSA-N 471.941 4.366 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 409027041 SJFVGFRGKFULDH-UHFFFAOYSA-N 463.328 4.422 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)C=CC2=O)c1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409218849 LKVLOVXFXOIJMA-UHFFFAOYSA-N 484.552 4.379 0 40 JIAB Cn1ncc2c1CCC[C@H]2NC(=O)c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 507053477 QOXPEULQWRLGLI-HXUWFJFHSA-N 472.467 4.264 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1 511712088 LHLTZDHGSXDOMO-UHFFFAOYSA-N 498.608 4.360 0 40 JIAB COC(=O)c1ccc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc1 524732126 YREPPFIGWCRWDM-QHCPKHFHSA-N 457.530 4.284 0 40 JIAB biogenic O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1nc(-c2cccs2)n(-c2ccc(F)cc2)n1 634537679 ADEBAWJRMGOJET-UHFFFAOYSA-N 475.549 4.170 0 40 JIAB CCOc1cccc2c1OCCCCCN(C(=O)Cn1ccnc1)CCN(Cc1ccccc1)C2 643574334 PYCXEINSRQINLB-UHFFFAOYSA-N 476.621 4.376 0 40 JIAB CCC(CC)CN1CCC2(CCCCCNC(=O)c3ccccc3OC[C@H](C)NC2=O)CC1 643581288 JBCCMTPJIYPGPO-NRFANRHFSA-N 457.659 4.392 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)Nc3cccc(OC)c3)cc2c1 928167 FIGGIRRIOKIKGI-UHFFFAOYSA-N 480.634 4.230 0 40 JIAB CCOc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 1083878 QMYXQLQAUBZQLN-UHFFFAOYSA-N 452.576 4.080 0 40 JIAB CC(=O)[C@@H](CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O)Nc1ccc(O)c(C)c1 1101790 PRKHMIMRJNOSQV-OAQYLSRUSA-N 456.498 4.353 0 40 JIAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(Cl)cc4Cl)c3[nH]2)C1 1334875 UDCWQLRLOYWITJ-INIZCTEOSA-N 497.386 4.198 0 40 JIAB Cc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1cccnc1 1339486 LBBFLMHQUHTCGN-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 1441304 LDKHIIFGXXIGHF-UHFFFAOYSA-N 461.543 4.110 0 40 JIAB O=C(C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=S)N1Cc1ccccn1)Nc1ccccc1 1442526 LLLBEQYDMCKVLB-FQEVSTJZSA-N 450.951 4.266 0 40 JIAB C[C@H]1CCc2sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c(C(N)=O)c2C1 1518488 UAJNDNCSQFTTEU-HNNXBMFYSA-N 483.615 4.049 0 40 JIAB O=C1NC(=O)C(c2ccccc2)(c2ccccc2)[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]12 1584877 HRBVQTQZRSPFFC-GSLIJJQTSA-N 461.565 4.346 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 3242167 MGOCMIWEJSFXFZ-QKSFETHESA-N 484.552 4.118 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)cc1 3283146 WLLZJLZHEQSFDS-UHFFFAOYSA-N 497.523 4.404 0 40 JIAB O=C(COC(=O)Cn1cnc2ccccc2c1=O)Nc1ccccc1Sc1ccc(Cl)cc1 3299060 WWVXBOCFSAFMTC-UHFFFAOYSA-N 479.945 4.383 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 3336099 JHJJQFOUJJPWLT-FQEVSTJZSA-N 464.587 4.485 0 40 JIAB O=C(Nc1ccccc1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12 4235510 UZXHBYRWSHNZLE-OLKYXYMISA-N 475.501 4.384 0 40 JIAB biogenic,in-vitro Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1nnc(-c2cccs2)n1C 4411513 MUMFPRDOSQRCMW-UHFFFAOYSA-N 453.549 4.428 0 40 JIAB CCCN(CCC)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21 8593197 DMMHMBYZXFIUBJ-UHFFFAOYSA-N 498.649 4.072 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1 8839830 ZXTQKTCTSFUPDW-HSZRJFAPSA-N 460.559 4.330 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)C2(Cc3ccccc3)CCCCC2)c1 8981370 UDBLZBBNACCEAF-UHFFFAOYSA-N 493.025 4.265 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 9176628 BJPRGMRQUCWKMX-QHCPKHFHSA-N 492.000 4.448 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1 9233948 HNBOTQBMJRTHIY-QGZVFWFLSA-N 498.004 4.397 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)s1 9337439 HPMCHYBSDHBAKB-UHFFFAOYSA-N 453.608 4.273 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(F)cc(F)cc3s2)cc1 9416983 DPKKNEWQNFNBGW-LBPRGKRZSA-N 451.520 4.390 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3)c(NC(=O)c3ccc(F)cc3)c2)cc1 9443594 ADNUGBOFLFIVAM-UHFFFAOYSA-N 469.538 4.488 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2C(F)F)cc1 9468672 SCCUDGUYAAVLAQ-UHFFFAOYSA-N 468.551 4.193 0 40 JIAB Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@H](C)CN4c3cccc(Cl)c3C)n(C)c2=O)c1 9519287 XBPTVCKEPJQNSY-MRXNPFEDSA-N 463.969 4.003 0 40 JIAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9580038 LVZWUWNDMDRHHB-UHFFFAOYSA-N 452.580 4.008 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc([S@](C)=O)cc3)n(-c3ccccc3)n2)cc1 9746897 SAUBEKOXYSMUKS-UUWRZZSWSA-N 473.554 4.381 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nc(-c4ccsc4)no3)o2)c1)N1CCCCC1 9783331 LDXMRJCUGJNBJU-UHFFFAOYSA-N 489.604 4.315 0 40 JIAB Cc1ccc(OCCSC(Nc2ccc(Cl)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974353 VLMFZVBZZHZZGU-UHFFFAOYSA-N 459.955 4.135 0 40 JIAB COc1cc(/C=c2/sc3nnc(-c4ccc(C)cc4)n3c2=O)ccc1OCc1ccccc1 10060228 LXWQFDLSYWOKOQ-HZHRSRAPSA-N 455.539 4.262 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c(OC)c1 10338511 FVYVMDGSIATPTP-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(Cc3ccccc3)c3ccccn3)CC2)cc1C 10814013 RHSYEZPGIZSEQP-UHFFFAOYSA-N 463.603 4.333 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc3oc(=O)c(C)c(C)c3cc2Cl)C(C)C)cc1 11867559 PDQRWTZTJLGKJW-NRFANRHFSA-N 477.966 4.280 0 40 JIAB COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c1OC 12520899 VEHZOMMYHNZFRY-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 12567878 ZXBPVFQXYUTNFJ-UHFFFAOYSA-N 479.924 4.112 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)NC[C@@H](C)c1ccccc1 12593116 XYWBJUYDHPDYLC-UXHICEINSA-N 497.624 4.493 0 40 JIAB O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12638231 MQQWOQBYSNIBEN-UHFFFAOYSA-N 491.009 4.118 0 40 JIAB COc1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)ccc1OCc1ccccc1 12696919 COXMDKBEDPWOKL-UHFFFAOYSA-N 466.559 4.311 0 40 JIAB CSCc1c(C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)oc2ccccc12 12743868 GFUSVBDMGMFXBI-UHFFFAOYSA-N 451.592 4.309 0 40 JIAB CCc1cccc(CC)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1 12769867 SJDYHYCIMYNELR-LJQANCHMSA-N 466.607 4.354 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(F)cc1Cl 12812817 LNIOISIVCUFQEA-UHFFFAOYSA-N 470.950 4.070 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4sccc43)C2=O)c(C)n1CCc1ccccc1 13058593 BKUZOESUZNMMNT-SANMLTNESA-N 461.587 4.375 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccccc2SCC(=O)NCc2ccco2)c1 13062220 RWRVLWYXDXTYGS-QGZVFWFLSA-N 452.532 4.181 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 14253457 SWORVZJXMPKMRM-OYLFLEFRSA-N 482.993 4.123 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 14335958 WXLHGXCCBPWGAZ-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 14359887 OHLGWVWLUZBXSW-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)cc1 15014987 QGNLWUNZROAKQI-UHFFFAOYSA-N 484.021 4.436 0 40 JIAB CCCOc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 16741765 AHLLYDNJMWVZDC-QFIPXVFZSA-N 459.608 4.340 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OC(=O)c1ccccc1 17307189 YBORPUNFQPQHJG-XMMPIXPASA-N 496.527 4.219 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1C 20008686 JZFYHWDQWFZEKV-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c1 20019087 CJWAPKMDDKHJBD-LJAQVGFWSA-N 494.595 4.163 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)c(C)c2)cc1 20022537 JFMHKVBOEKPWGB-UHFFFAOYSA-N 472.538 4.029 0 40 JIAB COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)ccc2s1 20024542 SVDUOFKTTIWYHP-UHFFFAOYSA-N 472.588 4.044 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 20044541 AHDKYPGNPUCNSB-IBGZPJMESA-N 498.601 4.094 0 40 JIAB N#CC1=C(N)[C@@H](C(=O)c2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 20095001 JEIRNMRYWHOBGN-GOTSBHOMSA-N 463.946 4.073 0 40 JIAB C[C@@]12C[C@@H](NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c1)c1ccccc1O2 20182086 VSBFDZDMIZCMBK-VAVYLYDRSA-N 482.584 4.414 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20676037 QITUCAZSVDIHLI-VXKWHMMOSA-N 465.550 4.359 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 22275419 UDEMNARDRASKKL-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)CC1 22789005 BAHKAKPQQXOJJX-UHFFFAOYSA-N 490.623 4.348 0 40 JIAB O=C(Nc1ccc(Cl)cc1)OCCN1CCN(CCOC(=O)Nc2ccc(Cl)cc2)CC1 23264810 VRHDCZCVNXKITH-UHFFFAOYSA-N 481.380 4.408 0 40 JIAB CC(C)c1ccc(-c2nc(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cs2)cc1 24777707 SRYLFLYAWWVBLD-UHFFFAOYSA-N 455.605 4.387 0 40 JIAB CN(CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)[C@@H]1CCc2ccccc21 24836173 PZGOCFCTIVLPKG-RUZDIDTESA-N 463.603 4.065 0 40 JIAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccccc1N1CCN(c3ccccn3)C[C@@H]12 25184746 LWWHUNKVRHOMNR-ZEQKJWHPSA-N 457.965 4.395 0 40 JIAB C[C@H](Sc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3)c1nc2ccccc2c(=O)[nH]1 25607895 YMDOHUWYGMYNIT-HNNXBMFYSA-N 493.658 4.492 0 40 JIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(NC(=O)Nc2ccccc2)cc1 31266378 SJPGFRXGFXHMQV-UHFFFAOYSA-N 450.882 4.348 0 40 JIAB Cc1ccc(OCC(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)cc1C 32101450 GLJBIGANWSNBCM-LJQANCHMSA-N 471.273 4.332 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@@H]1c1cccc2ccccc12 33609819 XOLRCMRFMHDHRC-OGRZUZBBSA-N 498.604 4.350 0 40 JIAB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 33715883 PUSREACFDNWXQI-DNVBSMDRSA-N 454.563 4.303 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cc(C)ccc3C)cc2)cc1OC 35225164 XYKZJJXXNHJEPA-UHFFFAOYSA-N 454.548 4.398 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 36623967 DUGQQEZHLFWQJX-UHFFFAOYSA-N 466.541 4.146 0 40 JIAB COc1ccc(Br)cc1C(=O)CCC(=O)O[C@@H](C)C(=O)N[C@@H](C)c1ccccc1 36805789 XUYYJPMECDIDLS-GJZGRUSLSA-N 462.340 4.230 0 40 JIAB CCOc1ccccc1CNC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 38752309 VKVHLOLCIPLORV-IBGZPJMESA-N 468.575 4.349 0 40 JIAB COc1cccc(OCCNC(=O)[C@@H]2CCC(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)c1 40155437 IWJUZZUSHFAIJL-XNMGPUDCSA-N 458.558 4.370 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1c1ccc2c(c1)OCO2 40288078 NVHRBKWBZMERNA-FTJBHMTQSA-N 467.525 4.166 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)CSc3ccc(Cl)cc3)nc2s1 41078138 XFTJAPNSNYEFLT-UHFFFAOYSA-N 456.980 4.188 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 44901912 BICBPWBCAJHSRT-QFIPXVFZSA-N 464.990 4.215 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c(C)c1 44903973 QBFOFHSFBCWDCB-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)OCO2 57487560 MZDYOZVGSMXECT-UHFFFAOYSA-N 455.492 4.046 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)c1 67218250 KPQUJTAXTWONMF-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccccc4)no3)cccn2c1=O)Nc1cc(Cl)cc(Cl)c1 67219207 IIPKKXPRNUEPSN-UHFFFAOYSA-N 481.299 4.159 0 40 JIAB COc1ccccc1OCCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21 68713334 UNJYYXZTLAWUMB-RUZDIDTESA-N 496.357 4.344 0 40 JIAB Cc1ccc2nc(COc3cccc(C(=O)N4CCN(C(=O)c5ccc(Cl)cc5)CC4)c3)cn2c1 69558930 PXDDYZWKFZTDRR-UHFFFAOYSA-N 488.975 4.473 0 40 JIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N[C@H](CN1CCCC1=O)c1cccc(C(F)(F)F)c1 71851681 PTADZHOOTQGFRL-LJQANCHMSA-N 490.457 4.307 0 40 JIAB Cn1c([C@@H](NC(=O)[C@H]2CCCN(C(=O)Cc3ccccc3)C2)c2ccccc2)nc2ccccc21 72038732 QSTVZBHSRQFXEX-HOFKKMOUSA-N 466.585 4.260 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(NC(=O)c3ccccc3)cc1)CC(O)=N2 72403230 XVWIDHGJTVWTOU-SFHVURJKSA-N 464.489 4.223 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 86053389 PMPHXELDAIEPJO-HWBMXIPRSA-N 474.513 4.072 0 40 JIAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103461364 BZLWMYVSAZFXPX-GAEBTNRBSA-N 452.913 4.346 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1C 166192548 OOENSLPYFAOZFX-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 195529238 TYELANYQHCWJKM-TXXWUTRGSA-N 454.567 4.102 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223711484 IAHRGNHTTWYJSA-HSZRJFAPSA-N 486.678 4.154 0 40 JIAB COc1ccc(OCCCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224099198 UOGAVAVUHCNLJP-OAQYLSRUSA-N 452.595 4.373 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 224404746 SGYJKMBMYSCKHE-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1 224658567 CGLPQGHUPAWYPX-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCc1ncc(-c2cccc(Br)c2)o1 224890691 WAFSDFHKTYHIKI-UHFFFAOYSA-N 489.322 4.479 0 40 JIAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCCC2)cc(N2CCOCC2)n1 225917535 AMZRTPXYJIYKMS-UHFFFAOYSA-N 478.622 4.050 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 226043140 IYDPQKSRSIBZOA-OAHLLOKOSA-N 473.392 4.201 0 40 JIAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4cccc(OC)c4OC(C)(C)[C@H]3C[C@@H]2C1 257283815 OZYMFPBDNFGKBR-PZPBNIOOSA-N 488.625 4.464 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)c2)cs1 257310793 UGPNSNXSNYMJEH-UPVQGACJSA-N 455.555 4.100 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257321831 WDLADBUTTFMTLY-GOSISDBHSA-N 489.498 4.014 0 40 JIAB CC1(C(=O)N2CCCC[C@H]2c2n[nH]cc2-c2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1 257331885 XUSCANHUDZFCCP-IBGZPJMESA-N 498.571 4.211 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 260747062 ZTOYOOVWVMMIDI-SQJMNOBHSA-N 480.586 4.227 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408579099 MPOKUJFHIVSXLG-GFCCVEGCSA-N 491.773 4.294 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 408610070 UUXAUADABCEZPR-UHFFFAOYSA-N 488.606 4.226 0 40 JIAB CCn1c(S/C(=C\c2ccc(OC)c(OC)c2)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408633347 MPOKHXHNBLNLGO-JMIUGGIZSA-N 471.535 4.217 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(C)=O)c1 408662418 IBIHTWGPKJDNOG-UHFFFAOYSA-N 475.339 4.115 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Br)c(Cl)c1 408662743 XSNVDIGCPWZOCO-LLVKDONJSA-N 486.149 4.291 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSC(C)(C)C)cc2)cc1 408701816 GGFRMMBJXWXBGR-UHFFFAOYSA-N 452.667 4.495 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 408922744 RTQCNPRNJNLSIQ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 408984236 MEOLSFQTTKFHLK-CEMPLAKHSA-N 490.606 4.022 0 40 JIAB COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 409191976 RLNCWZCGNJHNET-FDFHNCONSA-N 495.362 4.188 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)cc2)cc1 409387479 AJIGGZDPYVMVIK-UHFFFAOYSA-N 462.474 4.182 0 40 JIAB C[C@H](C(=O)NCCSCc1c(F)cccc1Cl)N(c1ccc(Cl)cc1)S(C)(=O)=O 409411121 CQFUPYMJOGMGPN-CYBMUJFWSA-N 479.426 4.337 0 40 JIAB Cc1nccn1CCCOc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1 585274290 VCJRWYHCLZQVFC-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCCn3ccnc3)C[C@H]2Oc2ccccc2C1=O 643581849 DGTKJIKPLSEGHX-CLJLJLNGSA-N 496.652 4.155 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NS(=O)(=O)c3ccccc3)ccc21 2037931628 JWWBDUQMUSNWLC-UHFFFAOYSA-N 485.650 4.333 0 40 JIAB Cc1ccc2cc(C)c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1 932911 NDZYQKABHPCKTD-UHFFFAOYSA-N 455.605 4.367 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)N(Cc3ccccc3)C(C)C)C2=O)cc1OC 1472436 GAEJWUNLEGXLHJ-BKUYFWCQSA-N 454.548 4.177 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1 2093558 OEPFTPUEOHSQKQ-CWDLOFLHSA-N 498.627 4.350 0 40 JIAB biogenic COc1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccccc2Cl)cc1 2287462 VVUVUCFHZBVNJA-NDENLUEZSA-N 450.878 4.487 0 40 JIAB O=C1[C@H]2C3c4ccccc4C(C(=O)O)(c4ccccc43)[C@H]2C(=O)N1c1cccc(Br)c1 2503360 ABZHWZVVGOWDJC-YRSZXAOTSA-N 474.310 4.085 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)NCCc1ccc(Cl)cc1 2622804 WBSULLCUVKAGGE-UHFFFAOYSA-N 463.994 4.493 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccccc4)cc3N2)cc1OC 3011073 SMIVNIIULXPKKL-OXQOHEQNSA-N 460.456 4.491 0 40 JIAB Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 6079750 XPULPKMQKMZJQY-UHFFFAOYSA-N 475.014 4.267 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c1 6144180 AAHTUMDJEIGYFN-QFIPXVFZSA-N 482.993 4.180 0 40 JIAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1 6190865 HHZNYMBVNNFSPO-LJQANCHMSA-N 499.662 4.312 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)cc2c1 6300413 FUCQANUDFFBHJM-UHFFFAOYSA-N 454.615 4.112 0 40 JIAB O=C(C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1)N1CCN(c2ccccn2)CC1 6498212 JKXLDHSBXMIWQR-UHFFFAOYSA-N 462.623 4.254 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 8709119 BMHOOBOWDUTXTA-NRFANRHFSA-N 493.526 4.335 0 40 JIAB CCCCC(=O)Nc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(F)c1 8855461 ITLZDBUQNXIIIP-UHFFFAOYSA-N 453.967 4.119 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2ncnc3sccc23)cc1 8861847 LXLZKBIVVJRLQX-UHFFFAOYSA-N 478.599 4.403 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8896570 OOJBSWJKJBMDNM-NRFANRHFSA-N 465.506 4.426 0 40 JIAB CC(C)Nc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 9203339 MLNMGWRIPQLUFT-UHFFFAOYSA-N 456.998 4.282 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9315733 PZBGCTOAIUOIQE-QHCPKHFHSA-N 478.570 4.260 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1cc(C)n(-c2ccnn2C(C)C)c1C 9377898 MIIIIPBEMVIYTJ-MDWZMJQESA-N 490.608 4.330 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1 9414900 FYOJQDJFBJGQHS-UHFFFAOYSA-N 452.927 4.134 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nc(-c3ccccc3)n[nH]2)cc1 9618850 LUFBSSGHCBJGJE-UHFFFAOYSA-N 487.585 4.184 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)cc1 9666266 KFHSHEUFFOIAHU-NRFANRHFSA-N 465.600 4.467 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCC2 9745985 NURSDJJUGDZXHQ-UHFFFAOYSA-N 482.572 4.214 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)no1 9883922 HMPFRTKIHNUWPM-UHFFFAOYSA-N 450.564 4.226 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 10324929 SIMYDJJETWSESJ-UHFFFAOYSA-N 460.596 4.346 0 40 JIAB CCOc1ccc(NC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1S(=O)(=O)N1CCCCC1 10448743 QHHMJDPXOASERR-UHFFFAOYSA-N 485.610 4.146 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1cc(C(=O)OC)ccc1C 11119504 TXDWVNMQXOPYKX-UHFFFAOYSA-N 464.543 4.158 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1 12492506 JGKUEXIVOBHKDD-XMMPIXPASA-N 486.613 4.241 0 40 JIAB CN1C(=O)N[C@H](c2ccccc2C(F)(F)F)[C@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12495195 YOGKZSBKWKTSAD-XJKCOSOUSA-N 452.376 4.213 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 12507946 UPNDFLQPDYMFOQ-UHFFFAOYSA-N 472.538 4.306 0 40 JIAB COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)N2CCCCC2)cc1 12528525 MSUIAFXHVPJCPW-XMMPIXPASA-N 479.650 4.328 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N1CCC[C@@H](c2nc3ccccc3s2)C1 12591560 SCTFLBFPFHWYDX-RTBURBONSA-N 450.608 4.340 0 40 JIAB Cc1cc(C)n(-c2nnc(S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)n2N)n1 12767058 KFNCZELNJARCRR-LJQANCHMSA-N 467.986 4.228 0 40 JIAB Cc1sc2nc(S[C@@H](C)C(=O)Nc3sccc3C(N)=O)n(CC(C)C)c(=O)c2c1C 12812939 ATDXABRBXDQRMN-LBPRGKRZSA-N 464.638 4.011 0 40 JIAB COc1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)cc1Cl 12854042 XRXCHHCVPQDVHT-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N1c2ccccc2C[C@H]1C 12865805 MYKGGCMFNWZFCE-IAGOWNOFSA-N 454.954 4.102 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 12976451 VFSMECVGBGJVIM-FRXJQHJJSA-N 478.374 4.437 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)ccc1Cl 12985669 RXZSCYPWWXFYEM-IBGZPJMESA-N 478.998 4.119 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12999482 RMLHSVFINFDBHQ-FQEVSTJZSA-N 459.015 4.066 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13032238 CHRUAMILEPPRNK-MHZLTWQESA-N 499.615 4.254 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)c2C)cc1 13058597 YOYCYMSIYOOKJA-MHZLTWQESA-N 491.613 4.384 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1 13115057 YFIUDHMPTUXKLW-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC(F)F)cc1 13129459 VOCWLPMIHHFPAW-UHFFFAOYSA-N 497.523 4.404 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccccc1-c1ccccc1 13149665 XCZDTIWHOVCSQE-UHFFFAOYSA-N 490.537 4.221 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 13507600 CUPCVDXSBCQQIJ-XMMPIXPASA-N 463.534 4.134 0 40 JIAB COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c[nH]c3ccccc23)cc1OC 13843917 KXYPCVFZVIDNRU-NDEPHWFRSA-N 483.568 4.479 0 40 JIAB COCCCn1c(C)cc(C(=O)CN2C(=O)N[C@](c3ccccc3)(c3ccc(C)c(C)c3)C2=O)c1C 14128714 PPMQNKAABFBBRR-GDLZYMKVSA-N 487.600 4.437 0 40 JIAB Cc1c(NC(=S)NC(=O)c2ccccc2Br)cccc1-c1nn2c(C)nnc2s1 14273829 KZWPMZABLADDLI-UHFFFAOYSA-N 487.408 4.359 0 40 JIAB Cc1nn(C(=O)c2ccc(C(C)(C)C)cc2)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 15865214 SUPUAXKYROSTEN-UHFFFAOYSA-N 451.592 4.233 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(Cl)cc1 16261729 QPAQKBAUZZJPFN-HXUWFJFHSA-N 487.006 4.455 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)NCCc2sc(-c3ccc(Cl)cc3)nc2C)c1 16992068 AOSCFBPQOWDRNL-UHFFFAOYSA-N 452.985 4.310 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)ccc1F 17011192 JJRZAMYEEQPSFX-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)NCCOc3ccccc3OC)n2-c2ccccc2)c1 18973323 KHHCUEMZGOOMKZ-UHFFFAOYSA-N 490.585 4.239 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 19931525 DZWYXBAXVLXDBW-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(Cl)ccc2C)cc1C 20008798 CUECHAZOVNWYPC-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)N(C)C)c1 20244735 ATVGKAWXWCRGFH-UHFFFAOYSA-N 463.909 4.227 0 40 JIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)C1 20487880 CKUAWXAWIRGYIH-LJQANCHMSA-N 464.591 4.367 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c1 22428092 HFWXMEQFXJXGPG-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(Cc2csc(-c3ccc(OC)cc3)n2)CC1 22807741 YLECMHVGQGQHGJ-UHFFFAOYSA-N 450.608 4.137 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3sc(-c4ccc(OC)c(OC)c4)nc3C)CC2)cc1 22989686 YYHNOOWEUYWXLO-UHFFFAOYSA-N 467.591 4.102 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 23128258 JQWSORXBTBCBIJ-FQEVSTJZSA-N 478.549 4.466 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1OC 23386019 XSVJDYWXMCJYDY-SJLPKXTDSA-N 458.942 4.082 0 40 JIAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 26963226 IDKVXUUFZOMOSW-UHFFFAOYSA-N 455.894 4.140 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3ccccc3n2)cc1 27987223 SVUWYTOXWYCMQN-UHFFFAOYSA-N 487.581 4.483 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)N2CCOCC2)cc1 27989801 HNASKLLKSAWSOE-RUZDIDTESA-N 461.562 4.032 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 30863698 AOSLOOLPYNALFQ-RDJZCZTQSA-N 485.433 4.421 0 40 JIAB O=C(CCCSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O 33636725 HAFQKNFDQNHIQZ-QGOAFFKASA-N 484.628 4.416 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(C)ccc3C)n2C)C(C)C)cc1 35088790 MUIBPACNBRLCMW-JOCHJYFZSA-N 481.622 4.298 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(Oc3ccccc3)nc3ccccc3n2c1=O 35425099 NLJGAMYEUOUTCF-UHFFFAOYSA-N 475.892 4.137 0 40 JIAB COc1ccc(NC(=O)Cn2nc3c(Oc4cc(C)cc(C)c4)nc4ccccc4n3c2=O)c(OC)c1 35425365 DNLKNBXVFGVJDT-UHFFFAOYSA-N 499.527 4.109 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc(-n4ccnc4)cc3)cc2C)cc1 38771678 ULNMMJVSTQPAQO-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)ccc21 57273882 KUEFAVMVAGIDGG-UHFFFAOYSA-N 481.600 4.299 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2cccc(OC)c2)cc1 57426162 UZOJOKYRMKNRAW-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986137 VQSRXPLYEMAJOT-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)c1 67217247 HRYYBYXVAAIBMN-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)cc1 67673577 XPPKAWMVWPBYHY-UHFFFAOYSA-N 487.940 4.103 0 40 JIAB COc1ccccc1CN1C(=O)C(O)=C(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1 71328671 VDYLTDLZPNUCGG-NRFANRHFSA-N 453.491 4.161 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2CN2CCC[C@H](C(N)=O)C2)cc1NC(=O)c1ccccc1F 78720390 KIRXXLJSKNCJPY-NRFANRHFSA-N 488.563 4.336 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2)=N[C@@H]1c1ccc(OCC)cc1 103828362 XWBBIWJNTOZNOX-JOCHJYFZSA-N 453.564 4.295 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 108271914 KATUMNKPZAQBEC-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCOCc1ccccc1)S(=O)(=O)c1ccccc1 223511429 VZXSWMWZFXQYQQ-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 223942677 DLWVQMIGTWZJRX-UHFFFAOYSA-N 452.576 4.475 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc21 225157802 BAESUUFKTNIMNE-UHFFFAOYSA-N 494.038 4.337 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)c1ccc(OC)c(S(=O)(=O)NC(C)C)c1 226045658 VLBKMFDYGWGQMS-UHFFFAOYSA-N 469.401 4.268 0 40 JIAB CCOc1cc(C)ccc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 231430148 PUSBMTOIEFSILS-UHFFFAOYSA-N 450.604 4.490 0 40 JIAB COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC 248329526 DFILFLBFZIMCIO-HESGLNFQSA-N 457.611 4.202 0 40 JIAB COc1ccc(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)O)c(OC)c1 257233455 GPIDUQCJBWBBSE-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB O=C(NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1)c1ncccn1 257240989 HWDKVKZNWOAYPN-VAYYAVMJSA-N 457.574 4.226 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCCN(C(=O)c4ccc(-n5cccn5)nc4)C3)n2)cc1 257342519 ZPAOHTUZPGKWKL-FQEVSTJZSA-N 470.533 4.186 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(F)cc2)C1 260575577 AJHCZVOANIUSQD-NVXWUHKLSA-N 468.978 4.156 0 40 JIAB CN(c1ccccc1C(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1 408615202 NIBOEHIVAZRICB-UHFFFAOYSA-N 465.575 4.292 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1cccs1 408642458 DXBCRLSJSJJROW-KBPBESRZSA-N 463.342 4.246 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408661047 OBWCWDGKTCLXTK-IAGOWNOFSA-N 473.312 4.245 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)c1ccccc1)OCc1ccccc1 408738384 SBQHEPOVSGZPDC-DEOSSOPVSA-N 456.498 4.432 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCSc2ccccn2)cc1 408921061 CEZWHYYNGXMLGN-UHFFFAOYSA-N 476.023 4.223 0 40 JIAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408979376 CDNCKYNNDXGITQ-RNHBDSLOSA-N 497.016 4.241 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(C)cc2)cc1 409064262 BWMCYFQQAURLFJ-GXTRAYHQSA-O 462.957 4.063 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)Nc1cc(C(F)(F)F)ccc1Cl 409148341 YQQRZPJEYDZYSO-LLVKDONJSA-N 458.795 4.033 0 40 JIAB CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCCOc1ccc(Cl)cc1 409197581 JDRMYCFJHLZVQN-UHFFFAOYSA-N 462.999 4.069 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409333770 VREIZZXJXSUPIN-UHFFFAOYSA-N 451.596 4.192 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 409362803 SQKZFYKRCHSHJU-UHFFFAOYSA-N 494.997 4.145 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1cccc(Br)c1 409392268 QTNZGGFKTTTYNS-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB O=C(Cc1cccc(F)c1)NC[C@@H]1CC[C@@H]2CN(C(=O)c3ccccc3)c3ccccc3CN12 585110206 WOJDIGPSEBCSIH-LOSJGSFVSA-N 457.549 4.178 0 40 JIAB CCCS(=O)(=O)Nc1ccc(NC(=O)c2cncc(-c3ccc(N(C)C)cc3)c2)c(F)c1 1569212403 MIJQBBLKAGUEOV-UHFFFAOYSA-N 456.543 4.358 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C3CCCC3)cc2c1 925925 XLRRYJIXTDVQGG-UHFFFAOYSA-N 472.593 4.403 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373279 GAXFJFDFGPBSCD-UHFFFAOYSA-N 486.601 4.030 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(F)c2)cc1 1443742 YCKYTEPNMYALEN-QFIPXVFZSA-N 465.456 4.340 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1c(OC)cccc1OC 1919163 XMMUJFDMHJXGLJ-UHFFFAOYSA-N 469.515 4.405 0 40 JIAB Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1C[C@H]1CCCO1 2244800 UGHZUYNWEMZOEI-CYBMUJFWSA-N 477.373 4.485 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(F)(F)F)c2)Cc2ccco2)cc1 2622019 QLERZFBYZSWOEQ-UHFFFAOYSA-N 480.464 4.331 0 40 JIAB O=C(CCCn1c(S)nc2ccc(Br)cc2c1=O)NCCc1ccc(Cl)cc1 2973757 OURNAAIXLKEILV-UHFFFAOYSA-N 480.815 4.240 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Cc2ccccc2)cc1 3229929 HEWCGRYZDOPEMA-UHFFFAOYSA-N 480.586 4.103 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)n1N 3361769 MRBIYLQGRHIRHL-UHFFFAOYSA-N 457.865 4.071 0 40 JIAB COc1ccccc1C(=O)OCC(=O)Nc1c(Br)cc(C)cc1Br 3372112 MSXVTJCOZYZWBP-UHFFFAOYSA-N 457.118 4.324 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)cc2)cc1C 3433190 HJIWBALQNHCHET-UHFFFAOYSA-N 474.623 4.402 0 40 JIAB Cc1cccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2cc(C)ccc2C)c1 3632625 XKRXVLKTSMIJCB-UHFFFAOYSA-N 475.574 4.446 0 40 JIAB CC(C)(C)OC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)OCc1ccccc1 4256772 NORCZDWWDAPIPX-QFIPXVFZSA-N 484.593 4.159 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)C(=S)NCC(C)C)cc1 6015125 VSMCEIGMCGQJHB-UHFFFAOYSA-N 469.607 4.087 0 40 JIAB CCCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2cc(S(N)(=O)=O)ccc21 6094962 NPEYTMSPBAGJOV-UHFFFAOYSA-N 460.625 4.140 0 40 JIAB O=c1c(-c2cccc(C(F)(F)F)c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccs2)C1 8300710 TWBLHZWLKXZAFS-GOEBONIOSA-N 480.533 4.404 0 40 JIAB biogenic,in-vitro CC(=O)[C@@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n12 8455158 UFDHGFTWQFLHRQ-QUZDLKNESA-N 490.968 4.188 0 40 JIAB COc1ccc([C@H](NC(=O)CNC(=O)c2cccc(Br)c2)c2ccccc2)cc1 8704706 OGQRRSZBULZUJM-JOCHJYFZSA-N 453.336 4.093 0 40 JIAB Cc1c(N2C(=O)[C@H](C)S[C@H]2c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 8716646 RRUQHTBISJOIFK-QKKBWIMNSA-N 458.381 4.414 0 40 JIAB COc1ccc(-n2c(SCC(=O)N(C)Cc3ccccc3C)nc3ccccc3c2=O)cc1OC 8718844 KFRBIPDBGGUUDC-UHFFFAOYSA-N 489.597 4.462 0 40 JIAB CC(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)cc1 8751148 MJPXWCMUBSCVGW-NDEPHWFRSA-N 469.541 4.154 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8824724 BANMJFPJVBAAJW-RUZDIDTESA-N 481.552 4.159 0 40 JIAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccccc2s1 8842322 NPQCBVJGXPDXLS-NRFANRHFSA-N 496.589 4.217 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3-c3ccccc3C)[C@@H](c3ccco3)C2)cc1 8942618 QCUWRAHPCMCCCG-OAQYLSRUSA-N 458.547 4.342 0 40 JIAB O=C(CSc1nc(-c2ccccc2)n[nH]1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 8942929 NQTZSGFIXOTHPW-UHFFFAOYSA-N 456.593 4.011 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1 9059791 LOOCEAQWIDKKLP-RPBOFIJWSA-N 469.541 4.403 0 40 JIAB CN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1C(=O)NCc1ccco1 9155182 QYQBFIRSWBRKSQ-UHFFFAOYSA-N 487.585 4.423 0 40 JIAB COc1ccc(-c2c(C(F)(F)F)oc3cc(OC(=O)N4CCOCC4)ccc3c2=O)cc1OC 9186371 GQMJUNOQPBHXEC-UHFFFAOYSA-N 479.407 4.327 0 40 JIAB biogenic COc1cc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)ccc1OCc1c(C)noc1C 9244628 VCOZYRHPTYUCAF-UHFFFAOYSA-N 477.439 4.007 0 40 JIAB O=C(C[C@]12CSc3[nH]c(=O)sc3[C@@H]1c1ccccc1OC2=O)Nc1ccc(Cl)cc1 9244792 NLLAZCITVFNIEJ-KKSFZXQISA-N 458.948 4.262 0 40 JIAB O=C(NC(=S)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)C1CCCCC1 9373631 ZHEKTSMMGLOJIM-UHFFFAOYSA-N 468.000 4.240 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4cc(F)ccc4F)C3=O)[C@@H](c3ccco3)C2)cc1 9375962 VFMBBECVTQYXFQ-QFQXNSOFSA-N 492.482 4.011 0 40 JIAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 9424290 BSAOXYUUCIQNCQ-JOCHJYFZSA-N 459.608 4.484 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)S(=O)(=O)/C=C/c2ccc(Cl)cc2)c1C 9465286 XIGLONUXHFUOMG-ZISLFAKRSA-N 462.999 4.377 0 40 JIAB O=C(COC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)NCc1cccs1 9492928 CVWKXRJCKORMPP-UHFFFAOYSA-N 492.475 4.258 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4cc(C)n(C[C@H]5CCCO5)c4C)C3=O)ccc2c1 9494091 DBWLYHRJLMFVIL-QDPGVEIFSA-N 489.572 4.096 0 40 JIAB COc1cc2c(cc1/C=C/C(=O)N(CC(=O)Nc1cccc(C)c1C)C[C@H]1CCCO1)O[C@@H](C)C2 9595133 BIUXMOWUHGHBBW-JNLHQURASA-N 478.589 4.295 0 40 JIAB CCNC(=O)COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC 9595696 UCLNBIOXPHNIKA-JQIJEIRASA-N 455.514 4.080 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)N2CCCC2)cc1 9862912 JOBCQTOLUNFFMW-SANMLTNESA-N 455.562 4.055 0 40 JIAB CCOc1ccc(NC(SCCOc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973780 AHCLDEPIMLKXON-UHFFFAOYSA-N 489.981 4.225 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)cc1OC 10059183 LVDLUNBQTUTUSZ-RUZDIDTESA-N 451.906 4.365 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2Cl)c(Cl)c1 10077917 MTBKANWNTZBMQD-UHFFFAOYSA-N 465.786 4.029 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3cc(OC)c(Cl)cc3OC)cc2)CC1=O 10462093 QSKCCEJFZCLVMN-MRXNPFEDSA-N 473.957 4.197 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@H](c2nc3ccccc3[nH]2)C1 10544539 BXPNKOSXECQTGH-NRFANRHFSA-N 486.597 4.334 0 40 JIAB CC[C@H](C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)[C@@H]1CCS(=O)(=O)C1 11495503 RFAUYYMRCMOPKP-WMLDXEAASA-N 493.651 4.404 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 12376876 CVMUPLVXHAJNEI-UHFFFAOYSA-N 453.498 4.129 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1 12526197 JQOQVCKGINEELE-RUZDIDTESA-N 493.629 4.371 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NCC(=O)Nc3c(C)cccc3C)cc2)c1C 12631369 FFCWDWXEYYQLAD-UHFFFAOYSA-N 465.575 4.090 0 40 JIAB COc1ccccc1CN(C(=O)C(=O)Nc1ccccc1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 12641706 NRFXVQFSMMBGQF-XMMPIXPASA-N 473.573 4.319 0 40 JIAB COc1ccc2cc(-c3cc(C(=O)OCC(=O)N4CCCC4=O)c4ccccc4n3)ccc2c1 12699881 HERVWIDFRMHMHS-UHFFFAOYSA-N 454.482 4.369 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccccc1F)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 12713591 SCMKMNTWVLIQLM-VWLOTQADSA-N 491.542 4.394 0 40 JIAB CN(CC(=O)N(C)CC(=O)Nc1ccccc1Br)Cc1ccc(Cl)c(Cl)c1 12929926 GMDDOHHADNQKHY-UHFFFAOYSA-N 473.198 4.285 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)c2ccc3c4c(cccc24)CC3)N2CCOCC2)cc1OC 12999059 YUUJLCMMRXKLMJ-XMMPIXPASA-N 460.574 4.149 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(F)c1 13023489 QROKSTPKFBASGK-VWLOTQADSA-N 488.567 4.353 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13023921 CTKGIAPIHNWNSW-VWLOTQADSA-N 470.577 4.214 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1ccncc1 13031217 MBMCXUWGWWCBNR-AREMUKBSSA-N 470.577 4.072 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1 13126884 LRIBHRDGORIMPI-UHFFFAOYSA-N 471.586 4.108 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)[C@H](C)Oc4ccccc4)c3)nc2s1 13368277 ZDWJTZYPAJSKCN-KRWDZBQOSA-N 478.574 4.479 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)c(Cl)c1)[C@H](C(=O)NC1CCCC1)c1ccncc1)c1ccco1 13507221 ZOTZIAZNDXGPAK-QHCPKHFHSA-N 498.942 4.030 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1C 13646281 LYWRDWKTNCKQLD-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCc1ccc(I)cc1 13798697 AKDSZBAOAGVKGS-SXGWCWSVSA-N 467.284 4.203 0 40 JIAB COc1cc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)cc(OC)c1OC 15081789 HLHURTWRCKKDAN-SANMLTNESA-N 481.932 4.373 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccccc1)Cc1ccccc1 16025512 XFJUSDWMOOIOFP-UHFFFAOYSA-N 485.005 4.204 0 40 JIAB Cc1ccc(S(=O)(=O)NCC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 16045433 YVADMAJCFFBECV-OAQYLSRUSA-N 482.005 4.356 0 40 JIAB C[C@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 16047148 SIKOOCYWNFJIPZ-CVEARBPZSA-N 493.387 4.272 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(CN(C)C)cc4)c(=O)c23)cc1 16235335 ZTMBBUPFPBCZIE-UHFFFAOYSA-N 460.603 4.202 0 40 JIAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3O)cc2)cc1)N[C@H]1CCCC[C@@H]1O 16401909 LCRNLQFGUGQWNG-NDBXHCKUSA-N 480.609 4.127 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243611 GDLHBKZWMOLRPC-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB CCOc1ccc(-n2c(S[C@@H](C)C(=O)Nc3c(C)nn(C)c3C)nnc2-c2ccncc2)cc1 18362320 HWERJZZRCCYVTQ-KRWDZBQOSA-N 477.594 4.198 0 40 JIAB O=C(NCc1ccc(OC(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 19601170 UVNUEASKUJIDCV-UHFFFAOYSA-N 458.914 4.046 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CCc1ccccc1 20007368 ORGPTESHPHFJNK-XUZZJYLKSA-N 480.630 4.031 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 20106127 RMJORCAEERBULQ-DEOSSOPVSA-N 458.624 4.141 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1NC(=O)COCc1cc(-c2ccc3c(c2)OCO3)on1 20294460 INOMVZSLNXGVEB-UHFFFAOYSA-N 460.490 4.087 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c1 20574076 KWUXTFLEJJUJFO-SANMLTNESA-N 475.545 4.361 0 40 JIAB CCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255645 PWFOVGNEAVTHCV-QFIPXVFZSA-N 496.633 4.193 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)cc1 22431509 UUHYRNJBMVUQKR-GOSISDBHSA-N 456.539 4.215 0 40 JIAB COc1cc(Br)c(OC)c(C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)c1 22468288 MDIGZDZVKDQNNK-UHFFFAOYSA-N 453.720 4.499 0 40 JIAB Clc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(C3CCCCC3)CC2)cc1 22929774 AIKBCCDJUQLJKQ-QFIPXVFZSA-N 457.047 4.476 0 40 JIAB CCCOc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24148025 OLWYVNNSBYTRDY-SANMLTNESA-N 490.600 4.466 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 24607852 KAMIDONOXKYLBF-UHFFFAOYSA-N 474.897 4.080 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2 24787789 SXQBGGYRJXTPIM-AREMUKBSSA-N 461.587 4.349 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(SC)nc(OC)c2Cc2ccc(OC(C)C)cc2)cc1 26952833 FZWOUAGEPKEXEX-UHFFFAOYSA-N 489.619 4.395 0 40 JIAB CCc1ccc2oc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)cc(=O)c2c1 28291611 XLDMUFDNYCJBLG-HSZRJFAPSA-N 462.590 4.456 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Sc1nnc(Nc2ccccc2OC)s1 29815807 SFFXIAYDMFDYIH-OAHLLOKOSA-N 485.635 4.430 0 40 JIAB O=C(Nc1ccc(F)cc1)c1nnc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)s1 30697965 YPFZLAYEYHGXOS-UHFFFAOYSA-N 465.476 4.271 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC(C(=O)N2CCC[C@@H]2c2nnc3ccccn23)CC1 32809079 PUAQWIODJVRZAX-HSZRJFAPSA-N 453.546 4.098 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 32882850 FSHMBXJGXGVUDC-AZUAARDMSA-N 466.607 4.146 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(c4ccc(O)cc4)CC3)cc12 32980248 QRUVKBQMDPYANW-UHFFFAOYSA-N 450.539 4.262 0 40 JIAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(c2ccccc2)CC1 34657350 QKOLFXUFEPRKKH-UHFFFAOYSA-N 453.539 4.102 0 40 JIAB COc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CC[C@@H](C(C)(C)C)C5)CC2)c1 34791657 OGLKLPRWAFYHOE-GOSISDBHSA-N 494.661 4.102 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cc(OC)cc(OC)c2)nc1O 35378017 ZCQSCLXKMQRGGK-IBGZPJMESA-N 497.577 4.119 0 40 JIAB COc1cc(CN(C)CN2C(=O)N[C@]3(CCCC[C@H]3C)C2=O)ccc1OCc1ccccc1 35392749 DWCLCUMWKCMRIH-BCHFMIIMSA-N 451.567 4.164 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1F 36692711 LOULJYMXJZDHIG-FQEVSTJZSA-N 461.463 4.095 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 38753195 ZUGZFFZKYAWBKN-YADARESESA-N 450.560 4.137 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(-n3cccn3)nc2)n1-c1ccccc1 40057885 OXYJMGNUUQZHBG-UHFFFAOYSA-N 497.584 4.466 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399532 NCECVQOGDUEMDQ-AWEZNQCLSA-N 488.331 4.284 0 40 JIAB CCN1CCN(c2ccc(Nc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)cc2)CC1 57281226 GJWAWOGHYRXMGM-UHFFFAOYSA-N 466.655 4.026 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c(C)c1 67217360 VFOULTGRLUDZOD-UHFFFAOYSA-N 479.583 4.201 0 40 JIAB O=C(Cn1c(=O)n(-c2ccccc2F)c(=O)c2sccc21)Nc1ccccc1C(F)(F)F 67217912 UIJNPGQICOFBMZ-UHFFFAOYSA-N 463.412 4.011 0 40 JIAB COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)cc1Cl 67219488 NCTRHXXJLWEKDH-UHFFFAOYSA-N 499.932 4.159 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CSc3ccc4ccccc4c3)CC2)c1 89624007 XCGYNUJWTXIHSZ-UHFFFAOYSA-N 454.617 4.082 0 40 JIAB COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)Nc1cccc(NC(C)=O)c1)C(=O)OC2 95547456 BEDKUZPVUGOPBZ-RIYZIHGNSA-N 452.507 4.246 0 40 JIAB biogenic CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1c(OC)cccc12 100029600 GMIVYJSSSIOCKF-WWMYMODYSA-N 477.380 4.181 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 102529820 UGFHVYFTQTZOJQ-NLCRGRMESA-N 470.525 4.063 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3C)c(OCC)c2)C1=O 106744082 BOSGMLIMYXGHQW-BKUYFWCQSA-N 498.557 4.011 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(OC)cc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 107597501 JLHKTXVNPRYANH-UHFFFAOYSA-N 488.537 4.076 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)Cc3ccc(OC)cc3)n2CC)cc1 107792150 OGVFWBFAUJQRPW-QGZVFWFLSA-N 481.622 4.020 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Oc4ccccc4)c(F)cc3OC)C2=O)o1 107891438 GTTBCWSHKSGADM-ZDLGFXPLSA-N 466.421 4.099 0 40 JIAB C[C@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 123188044 LSQGWMYMIHQKSA-BERLURQNSA-N 480.645 4.041 0 40 JIAB CCOC[C@@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218244508 AKSJEHZABHLSAA-ZIFCJYIRSA-N 488.856 4.351 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1NS(=O)(=O)c1ccccc1 222689112 YOHBQGHYVMCFBJ-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 222726764 AUTODMWWIDUDHR-SFHVURJKSA-N 480.948 4.181 0 40 JIAB Cc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1C 222863240 JGPWPXJSWYYRJA-UHFFFAOYSA-N 450.604 4.420 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSC1CCCC1)c1cc(Cl)c(Cl)cc1Cl 222866968 GMZWBJCPBIKASG-UHFFFAOYSA-N 459.848 4.205 0 40 JIAB CCc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 223334567 LYCVXMVPYPOALY-IBGZPJMESA-N 482.602 4.339 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccccc1 223489674 FLKRITBIPKATRB-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc2F)cc1 223590522 SLRCEEDFEFAILJ-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)c1C 223939848 CGYNQAZCEYXLCR-UHFFFAOYSA-N 468.575 4.057 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1C 224029331 ZPZKUTJMBXAVSD-UHFFFAOYSA-N 465.015 4.330 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC(C)(C)C 224087599 JLFKSKPGMBMWII-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CN1c2ccc(Cl)cc2C(c2ccccc2)=C(C(=O)NCCOCc2ccccc2)S1(=O)=O 224574345 DSXUBIGSWAKMTJ-UHFFFAOYSA-N 482.989 4.212 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225245904 LFYGMABLPGZCAR-QFIPXVFZSA-N 462.974 4.070 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1NC(C)=O 225316051 VQGBQECTHLHHIW-QTLGCAHFSA-N 491.617 4.206 0 40 JIAB CC(C)(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225391216 MTQLPOVYTUKTSL-SFTDATJTSA-N 469.636 4.187 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225459471 ATKRRXRWXSAXGQ-YADHBBJMSA-N 469.636 4.321 0 40 JIAB CN(c1ccc(CC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1ccccc1 225980826 DYAQBEHEFOQIGA-UHFFFAOYSA-N 459.365 4.455 0 40 JIAB Cc1nc([C@H]2CCCN2C(=O)c2ccccc2Cn2cccn2)ncc1C(=O)Nc1ccc(F)cc1 257258951 KWEZPUFPLDMSSB-XMMPIXPASA-N 484.535 4.399 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 408662780 PKRPFJBZWRCRGD-IBGZPJMESA-N 474.513 4.331 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 408667761 KOLLGTCLOWTCTO-OAHLLOKOSA-N 493.343 4.093 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(Cl)cccc3Cl)CC2)cc1OC 408974388 YOYPDPGDOSSJQO-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(C)cc2)cc1 409056884 FBVBQHREEWKUKS-WAUWHALJSA-O 477.382 4.082 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccc(F)cc2)cc1 409114474 HQGWCUGWRIAWQJ-UHFFFAOYSA-N 497.592 4.354 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C1=O 409132555 KNVILMRPFWWXLZ-VIZOYTHASA-N 482.297 4.392 0 40 JIAB CC(=O)N1CCCc2cc(NC(=O)c3cccc(NC(=O)[C@H]4Cc5ccccc5O4)c3)ccc21 523335060 TXKVJRGHPLBBKR-RUZDIDTESA-N 455.514 4.180 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c32)ccc1O 524730364 GUYMNDBTCSVBFJ-HNNXBMFYSA-N 460.438 4.329 0 40 JIAB biogenic Cc1ccc(=O)n(CCCOc2ccc(CN3CCC[C@](O)(COc4ccccc4)C3)cc2)c1 585281014 VJDRAULSEMVJQS-MUUNZHRXSA-N 462.590 4.032 0 40 JIAB COc1cccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c1 2037980739 GXQCGNHBMCHAEZ-JYFHCDHNSA-N 452.595 4.237 0 40 JIAB O=C(COc1ccccc1)Nc1nnc(SCC(=O)Nc2cccc3ccccc23)s1 624690 YFYWMARXCHNCFC-UHFFFAOYSA-N 450.545 4.440 0 40 JIAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccccc3)c(=O)[nH]c2c1 879837 IBGXJODSYGJAFP-UHFFFAOYSA-N 487.581 4.342 0 40 JIAB COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 926220 HJSCQJLCDTUFHV-UHFFFAOYSA-N 494.599 4.125 0 40 JIAB Cc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)S(=O)(=O)c2ccc(C)cc2)cc1 1335143 MZVIHZBYVBNXSD-UHFFFAOYSA-N 490.581 4.307 0 40 JIAB COc1ccc([C@@H]2NCCc3c2[nH]c2ccccc32)cc1CN1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 2151037 OHFLJCKMHMASJF-XFQHIXSQSA-N 480.612 4.193 0 40 JIAB biogenic Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1cccc(Br)c1)N(c1nncs1)C3=O 2433735 ZTPQCIJNEREMNX-MRXNPFEDSA-N 454.305 4.465 0 40 JIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 2641900 HJMFLJNTEPQUJI-UHFFFAOYSA-N 487.990 4.205 0 40 JIAB CCCCn1c(SCC(=O)c2ccc(F)cc2)nc2ccc(N3CCOCC3)cc2c1=O 2976396 LHGTVURZHWIQRU-UHFFFAOYSA-N 455.555 4.147 0 40 JIAB O=C(COC(=O)c1cc(Br)c(Br)s1)NCCC1=CCCCC1 3288486 QGESOOLDCQTRQB-UHFFFAOYSA-N 451.180 4.437 0 40 JIAB COc1ccccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccc(F)cc1 3324214 GKCRNXZDSQSMII-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1 3328425 USESSRAWMUDIKA-UHFFFAOYSA-N 495.555 4.344 0 40 JIAB Nn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(Br)cc1F 3363006 FLIBABYREPWJJK-UHFFFAOYSA-N 486.370 4.368 0 40 JIAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 3458916 KSBKDXHMUTYHGR-INIZCTEOSA-N 475.526 4.191 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CCC)CC3)cc2)cc1 4121780 VCUWNNPNTJPHPI-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1 8637702 MZGRUFUGQGUEAD-UHFFFAOYSA-N 469.584 4.492 0 40 JIAB CCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nc2sc(C)c(C)c2c1=O 8646384 VTGVJEZIGUWXCR-IBGZPJMESA-N 471.648 4.284 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1 8676839 RQTXWSKRHMYXPA-QHCPKHFHSA-N 478.574 4.099 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1 8818865 GIPSNNUWHXHCJK-FVIVVMBBSA-N 490.625 4.104 0 40 JIAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccc(Cl)cc3)n2CCCO)cc1)N1CCCC1 8854554 VYQCZPJCSMLJNX-GYHWCHFESA-N 478.039 4.269 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cccs1 8897918 NTSOLHTWCPKVQR-UHFFFAOYSA-N 474.995 4.084 0 40 JIAB Cc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(C)C)cc1 9129067 GYGIGKCLXKYUKL-GOTSBHOMSA-N 465.594 4.436 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1Br 9237837 FVRQZVBAHCQREK-OALUTQOASA-N 488.411 4.372 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1cccc(OC)c1)S2 9239435 YLMWVBOITGJKRJ-RTWAWAEBSA-N 453.568 4.036 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Br)cc2c1=O 9284262 SQZJPEFGVPCETM-LLVKDONJSA-N 476.352 4.027 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cccs2)c1 9335178 FJLPLLUTWWWVEV-UHFFFAOYSA-N 478.979 4.412 0 40 JIAB CCn1c(-c2ccccc2)c(C(=O)CSc2nc(CC(=O)OC)cc(=O)[nH]2)c2ccccc21 9378811 GSPJGOYMDVUMHV-UHFFFAOYSA-N 461.543 4.102 0 40 JIAB CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)n[nH]3)n2N)cc1 9450501 PNRJZGLXMCGTTC-CQSZACIVSA-N 465.558 4.432 0 40 JIAB CCCOc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9501619 VWJIQBGNYRPGCP-LJQANCHMSA-N 466.397 4.067 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ccc(Br)cc2)c1 9507670 DRCBIHIVCFBNNI-UHFFFAOYSA-N 487.441 4.219 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9516255 ZPFJTFCJUALOIT-UHFFFAOYSA-N 474.586 4.029 0 40 JIAB Clc1cccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)c1 9578994 VMMVFJCIXCRCRW-UHFFFAOYSA-N 468.970 4.159 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc2c(c1)OCCO2 9583807 WHPJNZXESWOVCO-UHFFFAOYSA-N 463.490 4.027 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2oc(=S)n(CN(C)CCc3ccc(OC)c(OC)c3)c2c1 9597202 SWZBOXPGBDDORB-UHFFFAOYSA-N 493.651 4.143 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1)NC(=O)NCc1ccco1 9631945 DJYQRKHDAJWWBV-UHFFFAOYSA-N 481.965 4.358 0 40 JIAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Nc1ccc(Cl)cc1F 9663511 NNXPJVYCGNRIFD-UHFFFAOYSA-N 489.352 4.103 0 40 JIAB CCCn1c(CCC(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9731506 ZBEDZUUUQZZJMM-HSZRJFAPSA-N 494.661 4.357 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 10421407 GOQFENTVHQYNKY-UHFFFAOYSA-N 498.564 4.301 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 10448891 RBVLMLWIORIDFZ-UHFFFAOYSA-N 450.988 4.233 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)N=C2N=C(CCCO)NN2[C@H]1c1ccc(Cl)c(Cl)c1 11859608 BWQYHQDRCKGABP-NRFANRHFSA-N 488.375 4.317 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3C)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996901 IPOLLGJHHFEODX-MRXNPFEDSA-N 459.955 4.132 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3C)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996903 IPOLLGJHHFEODX-INIZCTEOSA-N 459.955 4.132 0 40 JIAB CCOc1ccccc1-c1nc(Cn2c(=O)c3c(C)cc(C)nc3n(Cc3ccco3)c2=O)c(C)o1 12412523 KEYMLCQOUYADID-UHFFFAOYSA-N 486.528 4.227 0 40 JIAB O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(-c4nc5ccccc5n4C(F)F)cc3)cc2o1 12506726 DCRUYBUHRZGMCQ-UHFFFAOYSA-N 456.430 4.334 0 40 JIAB O=C1C[C@@H](c2cccc(Oc3ccccc3)c2)NC(=O)N1CN1CCN(c2ccccc2)CC1 12634945 RPKQRKCMLGTJIH-VWLOTQADSA-N 456.546 4.242 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1cccc(OC)c1)C(=O)c1cnccn1 12635121 HZIHNFJBJIAWCA-HSZRJFAPSA-N 464.541 4.313 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccccc2)c1 12713388 VZUSEYILMAXLHQ-HHHXNRCGSA-N 485.588 4.377 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)c(C)c1 12790320 BMFDUQOHASEKHZ-UHFFFAOYSA-N 470.620 4.060 0 40 JIAB C[C@H](OC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1 12802614 PEIUFGGQYRDWEI-JTQLQIEISA-N 463.239 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 12939354 SAROFXFGPTUHEB-INIZCTEOSA-N 480.512 4.131 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccccc3Cl)C2=O)cc1 13040829 DESPQNNHHNDBGN-UHFFFAOYSA-N 464.905 4.036 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1 13164010 TUTRRIIXXQYBDY-LBPRGKRZSA-N 494.524 4.482 0 40 JIAB CC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495468 UQILWCNJKAYUAU-UKILVPOCSA-N 490.583 4.143 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13506341 ZRJURCOLFPBHHV-XMMPIXPASA-N 476.602 4.015 0 40 JIAB Cc1cc(C(F)(F)F)n2ncc(-c3noc(Cn4nc(C(F)(F)F)cc4C4CC4)n3)c2n1 13644968 PVXBGJRVNNSJBK-UHFFFAOYSA-N 457.338 4.248 0 40 JIAB Cc1ccccc1N(CC(=O)NCCSCc1ccccc1F)S(=O)(=O)c1ccccc1 13673875 IMWSCVAPRNBIDB-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB CC(=O)Nc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 13681898 OXXOOJXFYRSORD-UHFFFAOYSA-N 484.405 4.132 0 40 JIAB COc1ccc(NC(=O)c2cc(Br)ccc2F)cc1S(=O)(=O)N1CCCCC1 14094362 XUFQNKKEORGQAP-UHFFFAOYSA-N 471.348 4.024 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccco1 14276994 COJZGQLGDJWUQJ-UHFFFAOYSA-N 474.995 4.084 0 40 JIAB FC(F)(F)c1nnc2ccc(Sc3nnc(Cc4ccccc4)n3-c3ccccc3)nn12 14321684 RFCKZRLTSHWAGQ-UHFFFAOYSA-N 453.453 4.466 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc5c(cc4nc3Cl)OCCO5)C2)cc1 16216455 QCTFCWMBNSMTOD-HXUWFJFHSA-N 495.919 4.211 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243615 GDLHBKZWMOLRPC-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19356939 ALJWRVCNFNSEHH-OAHLLOKOSA-N 491.598 4.091 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(Br)cc2F)cc1)S(=O)(=O)c1ccccc1 19937833 FGPIXAXEFIXHFM-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB C[C@@H](Sc1nnc(COc2cccc(N(C)C)c2)n1-c1ccccc1)C(=O)Nc1nccs1 20312351 MWNCYEOJXZVLPD-MRXNPFEDSA-N 480.619 4.488 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(C)cc2)c(NC(=O)CCN2CCSC2=O)c1 21668538 IXOYBACNUMDBRA-UHFFFAOYSA-N 491.635 4.315 0 40 JIAB Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(C)c(OCc3cc(=O)n4c(ncn4C(C)C)n3)c2)c1 21797172 YLMMRFVNICZXSW-IBGZPJMESA-N 475.549 4.074 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1 22271324 XQMNIPGZTKDYAZ-XMMPIXPASA-N 452.576 4.230 0 40 JIAB C[C@H](NCC1(N2CCOCC2)CCCCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 22915730 KJGKMLCPOLWZFL-INIZCTEOSA-N 458.653 4.399 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)nc3ccccc3c2=O)cc1 23042816 PRFBMDYIZHMQKF-XMMPIXPASA-N 498.652 4.236 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCN(CCOc3ccc(Cl)cc3)CC2)cc1)c1ccco1 23642525 NMYIEBPQXFNRKO-UHFFFAOYSA-N 453.926 4.022 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N2CCSc3ccccc32)n1-c1ccc(F)cc1)N(C)C 23888471 DSJXPZFKJSSMHD-HNNXBMFYSA-N 457.600 4.260 0 40 JIAB CS(=O)(=O)Nc1cccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)c1 25240083 CTWHLLDRIKJABJ-UHFFFAOYSA-N 465.506 4.449 0 40 JIAB COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 26771885 UWAISZMPTIQGJB-DVZSRJOUSA-N 465.546 4.341 0 40 JIAB biogenic CCCOc1ccc(OS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1 32755179 ZVLFUAVGPUBIRV-UHFFFAOYSA-N 455.319 4.096 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)COc3ccc(C(C)=O)cc3)cc2)c1C(F)(F)F 32818979 PYJIKRJKYORVNZ-UHFFFAOYSA-N 475.423 4.288 0 40 JIAB COc1ccc(Nc2ccc(NC(=O)[C@H](NS(=O)(=O)c3ccccc3)C(C)C)cc2)cc1 32845131 IINPSRAWMVRWNT-HSZRJFAPSA-N 453.564 4.380 0 40 JIAB CCC(=O)c1ccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)cc3)C2=O)cc1 33469715 UTKXVAMYBZTGDQ-DEDYPNTBSA-N 472.950 4.164 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(F)cc4Br)o3)C2=O)o1 33592058 KBCYWFMQXAUZLV-SXGWCWSVSA-N 489.253 4.321 0 40 JIAB O=C(COc1cccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)c1)Nc1ccccc1F 34861469 DNZBECSFNGEWJF-CPNJWEJPSA-N 477.423 4.489 0 40 JIAB O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 35898164 AQSXQAZMIKJRGL-GOCROKSSSA-N 483.373 4.480 0 40 JIAB COc1ccc(NC(=O)CCC(=O)N2CCN(c3nsc4ccccc34)CC2)cc1Cl 36357586 OHYGKGNYHLSJQG-UHFFFAOYSA-N 458.971 4.026 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3cc(-c4ccccc4)nn3[C@H]3CCS(=O)(=O)C3)no2)cc1 41154907 SKKFXEVPNPIDNT-IBGZPJMESA-N 462.531 4.125 0 40 JIAB CN(C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)C1CCCC1 44901603 IQIUJYQNXSKYEO-UHFFFAOYSA-N 451.386 4.045 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)Nc3ccc4c(c3)C(=O)N3CCCC[C@H]3CCO4)c2O1 49524361 FHOCUXUYNCCJOP-IBGZPJMESA-N 450.535 4.195 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c(Cl)c1 57426511 IARYDGXNFJYRIZ-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB Cc1nccn1Cc1cccc(CNC(=O)C(=O)Nc2ccccc2SCC(F)(F)F)c1 65593370 ALBZIKRWVFVZJV-UHFFFAOYSA-N 462.497 4.149 0 40 JIAB COc1cc2c(NC3CCN(C(C)C)CC3)nc(Cl)nc2cc1OCCCN1CCCC1 97756584 GHTIAKXLWWMKSI-UHFFFAOYSA-N 462.038 4.441 0 40 JIAB CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 139094041 WGNIKHUCDAWZRV-NRIGANSYSA-N 476.610 4.107 0 40 JIAB CC[C@H](C)Oc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 197674701 DHGCOZXSCRVHDL-SJWFJVLYSA-N 459.365 4.405 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)s1 222683553 YGXMGIJWFGUKDZ-UHFFFAOYSA-N 476.649 4.409 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1C(=O)N1CCCCCC1 223189322 XEVHGAMDYKQPAA-SFHVURJKSA-N 456.608 4.240 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1CCCN1CCOCC1 223205763 CYUFAUBXDPDCMY-DNQXCXABSA-N 453.656 4.083 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 223479334 URADDCXBFISCIG-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br 223802399 NYJXNWHFEBVAOI-ZDUSSCGKSA-N 471.754 4.174 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1 223924280 LGXNIIQDQILLQM-KRWDZBQOSA-N 491.426 4.342 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 224757036 BJEBQCYGYLDMRI-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB C[C@H](CNC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O)c1ccccc1 224893739 LLBCKJGQMLSSCB-OAHLLOKOSA-N 471.392 4.054 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2)cc1 224900564 CASVFJJYXCAXMU-UHFFFAOYSA-N 453.539 4.260 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3Cl)ccc21 225052130 FQECBHIWZXPDNY-UHFFFAOYSA-N 473.963 4.307 0 40 JIAB COc1ccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3ccc(C)cc3)n2)cc1 225363126 ZRKWKVHAILOQHB-STZFKDTASA-N 474.542 4.202 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl 225549684 FOXWFLQRSXBVIZ-CQSZACIVSA-N 485.389 4.210 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225578151 CFZVOKHARCDEKF-HYBUGGRVSA-N 477.605 4.093 0 40 JIAB CC(=O)c1cccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)c1 225839292 ONDDAPSJEQYKKK-UHFFFAOYSA-N 461.259 4.115 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2CCOc3ccccc32)c(C)c1 226041437 UQJCBHJDGBKKKM-UHFFFAOYSA-N 478.614 4.271 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3ccc4c(c3)OCO4)C[C@H]21 257213208 CGOUWXGPPWZSSX-FEDNAFIGSA-N 479.529 4.184 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4nccn4n3)CC2)cc1NCc1ccncc1 257225129 FEZKJDUYPJOOPO-HXUWFJFHSA-N 470.577 4.230 0 40 JIAB CC(=O)N1CCN(C(=O)c2cccnc2Oc2ccc(C)nc2)[C@H](c2ccc(OC(C)C)cc2)C1 257258178 KSSDCCHUGJLKPT-VWLOTQADSA-N 474.561 4.410 0 40 JIAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(Cc2ccnc(N3CCCCC3)n2)C1 257262506 LLRQJMRPBDSZRS-FQEVSTJZSA-N 460.582 4.437 0 40 JIAB CCCOc1ccc(CC(=O)O)cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 257297170 RGEPUPWVLHDZFS-ZEVJAHDQSA-N 473.541 4.092 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1 260903484 PCPAHIWAOJJMIR-SIKLNZKXSA-N 456.608 4.286 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccccc1C(F)(F)F 408557326 MQXKYNVVLYPEAE-UHFFFAOYSA-N 476.476 4.474 0 40 JIAB CC(C)CNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Cl)ccc21 408573619 BYPRMVYYWCVLMR-UHFFFAOYSA-N 491.773 4.152 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408660754 WVLUWHJPSZBQAT-NJDAHSKKSA-N 450.922 4.310 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(S(=O)(=O)N3CCCC3)c2)cc1 408697878 MELIWSPZHGGJOS-UHFFFAOYSA-N 474.579 4.079 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409054850 OCMBGFCHKXTLLH-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)N1CCN(c2ccccc2)CC1 409206115 MKACZKHUGPRYAH-PDGQHHTCSA-N 492.384 4.084 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Br)c1O 409225257 MLZFAJIJKXOKJO-LICLKQGHSA-N 462.321 4.473 0 40 JIAB CCc1nccn1CCCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OC 585270570 FTHUXPBMEOUXHC-UHFFFAOYSA-N 497.611 4.468 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CCCc2ccncc2)Cc2ccccc21 643579485 BGDFMWDLSRLAQV-UHFFFAOYSA-N 499.659 4.477 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)C[C@H]2CCCCO2)Cc2ccccc21 643581301 JPNTWMPFGFUKPJ-AREMUKBSSA-N 478.637 4.018 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2ccc(Br)cc2)o1 876153 XVYRJGVDBFTWBY-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccccc2)cc1 905607 QBOYQZOYGCZPCP-UHFFFAOYSA-N 473.554 4.157 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3cccs3)no2)C1 1364419 OKCCGOOILOQEAC-LBPRGKRZSA-N 454.371 4.129 0 40 JIAB CC(C)CN1CN(c2ccccc2)C2(CCN(C[C@](C)(c3ccc(F)cc3)C3OCCO3)CC2)C1=O 1640537 PWWHDTGZOLYQTO-MUUNZHRXSA-N 495.639 4.253 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1OC 2152402 QEVQWBWRVGQWPH-HOFKKMOUSA-N 481.552 4.070 0 40 JIAB biogenic COc1ccccc1Cn1c(N)c(C(=O)NCCc2ccc(F)cc2)c2nc3ccccc3nc21 2288401 CGRKIESDUCBXMH-UHFFFAOYSA-N 469.520 4.335 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)OCC(=O)NCCc4ccccc4)cc3)ccc12 2632979 SUPZZEUUSIOEAD-UHFFFAOYSA-N 471.509 4.196 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 3331907 WJYJEFQEQMYLJL-NRFANRHFSA-N 494.931 4.413 0 40 JIAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1 3341441 LJSGPHYJGRCGTF-JOCHJYFZSA-N 476.346 4.291 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)s1 3358501 ZLPBBWVOJUFULU-UHFFFAOYSA-N 490.632 4.053 0 40 JIAB COc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1 3614709 XKJZTTNNVBYRFQ-SANMLTNESA-N 471.513 4.286 0 40 JIAB CCn1c(SCC(=O)NCCC2=CCCCC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6148052 USMIYKOWIWQESM-UHFFFAOYSA-N 490.695 4.330 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1OC 8441600 JHJVSNKDKLRVBI-KRWDZBQOSA-N 461.312 4.009 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c(C)n1C[C@H]1CCCO1 8751298 WLWGDZVMYQARDF-WOJBJXKFSA-N 481.618 4.148 0 40 JIAB C[C@]12C(=O)N(C[C@@H]3CCCO3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8789061 XYXJTNSYGYMHIB-UDJSKEQPSA-N 463.965 4.032 0 40 JIAB biogenic Cc1nc(COc2ccc(C(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)cs1 8862129 AOIXRNOLTBYORQ-UHFFFAOYSA-N 457.577 4.067 0 40 JIAB CCOc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N(CC)CC 9112347 WDXHRWJLEHXZHH-UHFFFAOYSA-N 458.502 4.316 0 40 JIAB O=C(NCc1ccccc1Cl)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12 9130405 XZOMEXQXICEIJR-QFIPXVFZSA-N 473.964 4.147 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2C)cc1Br 9237762 FGHMUNDXQRHDMI-ROUUACIJSA-N 474.384 4.064 0 40 JIAB CCCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)cc1OC 9252694 ADCGAWQLCCETTR-YADHBBJMSA-N 482.968 4.062 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccs3)C2)cc1 9380866 CYBIBNRMUBGKGJ-HXUWFJFHSA-N 475.617 4.050 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)c1cccc(Br)c1 9413518 ZHYIZTNSVIZKBS-AREMUKBSSA-N 450.745 4.303 0 40 JIAB Cc1oc2cc(OCC(=O)N3CC(=O)Nc4ccccc43)ccc2c(=O)c1Oc1ccc(F)cc1 9462306 CAEGFOBUKRGAJL-UHFFFAOYSA-N 474.444 4.397 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCN2CCCCCC2=O)c1 9515410 OEKFQKIGWBNYNS-UHFFFAOYSA-N 492.041 4.078 0 40 JIAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N(c2ccccc2)c2nc(-c3ccc(F)cc3)cs2)C1=O 9577960 UQBXEQABAKTTSW-DEOSSOPVSA-N 464.522 4.334 0 40 JIAB O=C(Nc1ccc(Cl)cc1F)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9580131 RTOWEEKRTJGBNN-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1ccccc1NC(=O)C(=Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1OC 9583704 SZDKMIAUJVFITJ-UHFFFAOYSA-N 460.486 4.136 0 40 JIAB CC(C)n1ncc2c(C(=O)N(C)CC(=O)Nc3ccc(OC(F)(F)F)cc3)cc(C3CC3)nc21 9613964 QMPFCYCBRNAEEP-UHFFFAOYSA-N 475.471 4.499 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)CCNS(=O)(=O)c1ccc(C2CCCCC2)cc1 9642964 WAADAMCQVZQSIZ-UHFFFAOYSA-N 485.650 4.062 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9671462 OHPCRPMWECPUNU-LJQANCHMSA-N 468.556 4.183 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc2c(c1)CCC2 9672330 ODLXUYBRFRYJTN-UHFFFAOYSA-N 464.543 4.390 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)c2Cl)cc1 9818868 CEYKPGWXPNALFU-UHFFFAOYSA-N 463.969 4.322 0 40 JIAB CCOc1ccc(C(C)C)cc1S(=O)(=O)NCCOc1ccc(-c2ccc(F)cc2)nn1 9852950 BQDIWJFMHBUENN-UHFFFAOYSA-N 459.543 4.162 0 40 JIAB CC(C)Cn1c(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)nnc1N1CCOCC1 9870913 URTAORVFEVCAQY-UHFFFAOYSA-N 482.635 4.028 0 40 JIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ccc(O)cc3)CC2)c1 10037079 NCJNAGDMHHGZQG-UHFFFAOYSA-N 499.640 4.313 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@@H](C)C(=O)N[C@H]1CCCC[C@@H]1C 10213102 BICVJVASZICQTJ-FIKGOQFSSA-N 476.570 4.175 0 40 JIAB CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 10294389 SOPURGATSXGDQW-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB CCOc1ccccc1NC(=O)CSc1ncnc2c1nnn2Cc1ccc(Cl)cc1 11758551 WMHJZNFOWOJBOJ-UHFFFAOYSA-N 454.943 4.053 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3 11866843 PVIRABOQPMUYOT-ZHRRBRCNSA-N 488.540 4.041 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1 12488026 BTIOHFXOJCZSJE-VWLOTQADSA-N 487.581 4.470 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(c2cccc(OC)c2)CC1 12524907 GKJXOLTZYANSCU-UHFFFAOYSA-N 483.590 4.263 0 40 JIAB CCN(Cn1nc(Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12553958 YQMNVWWZKPEXHD-FQEVSTJZSA-N 477.055 4.114 0 40 JIAB Cc1cccc(C)c1-n1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc2c1=O 12636129 AARRCBFSQXNXMW-UHFFFAOYSA-N 459.527 4.462 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cccn4)nc3)[C@@H]2c2ccccc2OC)cc1 12739117 UZVWEDJAOFFFGC-HOFKKMOUSA-N 497.555 4.408 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1Cc1ccco1)[C@@H](C)CC 12817028 QIGJPWXQTNQNHF-IRXDYDNUSA-N 485.606 4.342 0 40 JIAB C[C@]12C(=O)N(c3ccccc3C(=O)NCc3ccc(F)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12864169 PFKRKTYCVCPRDF-NDEPHWFRSA-N 482.515 4.477 0 40 JIAB biogenic Cc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 12896429 BFUKTHBSKAESPT-SFHVURJKSA-N 479.554 4.093 0 40 JIAB biogenic Cc1ccc(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)cc1I 12912291 HRYPJOBYILUCHF-INIZCTEOSA-N 470.376 4.281 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Sc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1OC 12943719 BHBJARORABXHJZ-OAHLLOKOSA-N 458.580 4.168 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)c(C)c1 13040330 QDJCEFRCJPRKBX-UHFFFAOYSA-N 483.678 4.284 0 40 JIAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 13501369 TWPUFGMYDQMHRC-RUZDIDTESA-N 468.573 4.367 0 40 JIAB CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 13504644 JPIKRJSBWOIODZ-AREMUKBSSA-N 454.578 4.032 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2OC)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504994 XOOGAROBQDDNAP-MUUNZHRXSA-N 498.631 4.267 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c(C)c1 13507616 UHUCACGCWJCRKA-RUZDIDTESA-N 477.561 4.443 0 40 JIAB CCN(c1ccc2sc(C(=O)NCc3cccnc3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 13609862 RXQHBOOMQOUXED-UHFFFAOYSA-N 481.599 4.450 0 40 JIAB COC(=O)C1=C(C)N=C2SC[C@](O)(N(c3ccccc3)C(C)C)N2[C@@H]1c1ccc(OC)cc1 14903942 MXPZMIVDPXMENH-RDGATRHJSA-N 467.591 4.163 0 40 JIAB COc1cc(CNC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)ccc1OC(F)F 15030574 WPBCJJJXWLFVCR-UHFFFAOYSA-N 474.435 4.383 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2[C@@H]2CCCN21 16001675 VSTPGKXOXGIIRZ-JLFWUPFSSA-N 471.944 4.233 0 40 JIAB CCOc1cc2c(cc1NC(=O)CCn1cnc3sc4c(c3c1=O)CCCC4)O[C@@H](C)C2 16303280 BYOSSLZYUJUAKO-AWEZNQCLSA-N 453.564 4.088 0 40 JIAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)c1 17243665 BJYJNDRZITWXMG-XMMPIXPASA-N 498.543 4.294 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(CCc2ccc(OC(F)F)cc2)C1=O)c1cc2ccccc2o1 22080664 XDXZIMQIKDOXEA-ODCWNRFASA-N 485.487 4.155 0 40 JIAB CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 22252760 CXAOCGSCFGENNK-UHFFFAOYSA-N 480.892 4.414 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 22430193 CNKBNWQCVITUMW-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 22509214 OZZOHDSYUCFDDZ-UHFFFAOYSA-N 496.629 4.483 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(F)cc1 22605930 DWBVFRGTRVJICB-SFHVURJKSA-N 456.539 4.048 0 40 JIAB O=C(Nc1ccnn1Cc1cc(Br)cs1)[C@H]1CCCN(C(=O)c2cccs2)C1 23025074 IUPKIGCBFFDGIB-ZDUSSCGKSA-N 479.425 4.308 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3F)c12 23128230 QBPSGDSFUYLOHS-KRWDZBQOSA-N 464.522 4.158 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)Cn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 32810087 WPCWDALYTBCEDV-UHFFFAOYSA-N 494.598 4.492 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCC(c4nnc5ccccn45)CC3)cc(-c3ccco3)nc21 32869215 IKCZXRQUGCQOLD-UHFFFAOYSA-N 455.522 4.335 0 40 JIAB CCCCCCn1nc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c2ccccc2c1=O 32910821 DZNHNGVEYODAGD-LJQANCHMSA-N 461.562 4.107 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1 36708849 WXGFRYDUJJJZJR-UHFFFAOYSA-N 465.497 4.359 0 40 JIAB O=C(NCc1ccccn1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 36893013 NQYGSDUKXRTVAD-UHFFFAOYSA-N 457.555 4.407 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CNC(=O)NCc1ccc(F)cc1 40040459 RUELAIPBANUDOU-GOSISDBHSA-N 462.525 4.097 0 40 JIAB CCOC(=O)c1cc2cc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)ccc2s1 40082341 VTJFAEZKEWWVCJ-UHFFFAOYSA-N 486.615 4.426 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399533 KSNUHAUIWBHOQK-GFCCVEGCSA-N 488.331 4.284 0 40 JIAB C[C@@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2ccsc2n1 41089497 VITCPIRERDXJRD-CQSZACIVSA-N 455.923 4.394 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N1CCc2ccccc21 57291761 YSZLSVLVBXPUTQ-UHFFFAOYSA-N 489.523 4.179 0 40 JIAB Cc1sc(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C(N)=O)c1C 58172304 LGRKYXTVDJLYFN-UHFFFAOYSA-N 460.909 4.386 0 40 JIAB COC(=O)c1occc1CN(C(=O)Cc1csc(-c2ccccn2)n1)[C@@H](C)c1ccccn1 58174368 LDBRAOUQXKADEP-INIZCTEOSA-N 462.531 4.312 0 40 JIAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(C)C)c1=O 67205643 ISIMRDUOBFFDFH-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB CC[C@H](NC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)Cc1cccc(OC)c1)CC2)c1ccccc1 84734690 LUKOXWGHDHQISN-DEOSSOPVSA-N 471.557 4.033 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1)Cc1ccccc1 107702044 XNWYEEUEDWEIHZ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113936070 JRIYPFFJKCFMLC-UHFFFAOYSA-N 472.538 4.239 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1 222648030 IUXQBQSHMADRJE-HNNXBMFYSA-N 493.423 4.027 0 40 JIAB Cc1cccc([C@@H](NC(=O)CCCN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c2ccccc2)c1 223207553 PJRHIEFJZJTFOH-MHZLTWQESA-N 494.613 4.218 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223367847 IGRGGLZCQANKQR-LJQANCHMSA-N 465.377 4.251 0 40 JIAB CC[C@@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O 223432551 CZSCDQSXBYZFSN-YADHBBJMSA-N 474.623 4.439 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 223500622 OXXZOQVNOMZGEC-HXUWFJFHSA-N 456.583 4.196 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 223639241 RFNTZZBSINPEHM-HNNXBMFYSA-N 485.433 4.421 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 223913045 MOSPTOUPVXUMOV-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 223959326 DVMXPSKHWYDWDK-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1C 224010991 DXXGIFKDCYMGLW-GOTSBHOMSA-N 450.564 4.052 0 40 JIAB Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224419424 MUNLBTTZDUWXCL-NRFANRHFSA-N 488.650 4.256 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 224466433 LHZLWTPUFDZHTK-NRFANRHFSA-N 483.392 4.333 0 40 JIAB CN(C(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 226007193 TUPYIZAMRVAFKM-UHFFFAOYSA-N 465.413 4.436 0 40 JIAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cccc(-c3cncnc3)n2)C1 257255197 KGNGXDNMXLZWJL-GOSISDBHSA-N 468.517 4.149 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)c2cccc(-n3nc(C)cc3C)c2)C[C@]12CCCCC(=O)N2 257332269 XWMYCELOVPOVCS-RBJSKKJNSA-N 472.589 4.166 0 40 JIAB Cc1cc(Oc2ccccc2C)nc(C2CCN(C(=O)c3cccc(-n4cnnc4)c3)CC2)n1 257333623 YCIKKXKXKCFQLG-UHFFFAOYSA-N 454.534 4.486 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)cc1 260828863 DNBQWYNGACRXHX-GOSISDBHSA-N 466.559 4.082 0 40 JIAB C[C@@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 260846308 LNFWLUGBKBPARS-LPHOPBHVSA-N 469.434 4.455 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cc(C)cc2C)C1 408562510 QKYLTJCOFKZHPA-KRWDZBQOSA-N 450.988 4.313 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408666452 PQQAOCNTRZXGKX-GOSISDBHSA-N 454.482 4.063 0 40 JIAB Cc1ccc(CSCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 408678979 LRNSCIOYZTURSU-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3Cl)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408826306 BWJLXNQTVXIRLJ-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409021155 YKGAQCNMXYDLGE-LQGZHCLWSA-N 493.173 4.208 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(C)cc2)n1C 409135121 PYYLRDGDGYFGGZ-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409137069 ZUVUOCKVLFQXRJ-OAQYLSRUSA-N 457.644 4.275 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409312383 KUPUXPWNMGFXPD-UHFFFAOYSA-N 491.412 4.255 0 40 JIAB CCOc1cc(C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)ccc1OCc1cccnc1 509683940 SIBGTMLAOXOTJH-UHFFFAOYSA-N 480.609 4.296 0 40 JIAB O=C(C[C@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCCc1ccco1 524729732 HCLPJKPRDZTIRO-GOSISDBHSA-N 461.470 4.091 0 40 JIAB biogenic CC(C)c1nnsc1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCCCCO2 643578755 PFBFUNYQGBLPLH-UHFFFAOYSA-N 478.618 4.475 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2cccc(C)c2)Cc2cc(F)c(F)cc21 643581257 HUJLOKRHCLADMJ-UHFFFAOYSA-N 457.565 4.313 0 40 JIAB CC1(C)COCCC[C@H]2CN(Cc3nccs3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O 1534612578 ISGQGQJPWMNHFF-HJOGWXRNSA-N 485.694 4.198 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nnc2-c2cccnc2)cc1 650933 GLOLIAACRNTZND-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)sc2c1CCC2 724776 KMCWBDWLBIOTRJ-UHFFFAOYSA-N 474.405 4.378 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1 783927 UGZCDBYNYPKCCR-UHFFFAOYSA-N 476.913 4.084 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 885121 LPENAOATTIMPEA-UHFFFAOYSA-N 472.570 4.417 0 40 JIAB CC(C)(C)CC(=O)N1CCC(c2nc(=O)c3nnn(Cc4c(Cl)cccc4Cl)c3[nH]2)CC1 1324982 RTTPHICVKRIBCI-UHFFFAOYSA-N 477.396 4.012 0 40 JIAB O=C(Nc1ccc(F)cc1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335975 SYAHYRFMQUSFLN-UHFFFAOYSA-N 460.465 4.068 0 40 JIAB Cc1c(NC(=O)COC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 3275344 JOVLAESLACVOJT-UHFFFAOYSA-N 457.486 4.072 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3cccc(OC)c3)n2CC)sc2c1CCC2 3291414 HNPQSMFYLCKPFR-UHFFFAOYSA-N 486.619 4.431 0 40 JIAB CC(C)[C@@H](C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 3344178 MYCWARVLJJUORC-SFHVURJKSA-N 483.735 4.449 0 40 JIAB Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3O)oc2c1 9064899 AUVOTYQPAQKYQL-UHFFFAOYSA-N 461.499 4.407 0 40 JIAB CC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9086479 PWOQLRWCCKRNOL-MEWSVHOLSA-N 452.485 4.388 0 40 JIAB O=C(NCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1Cl 9120002 JHVQGEKVRYIADB-UHFFFAOYSA-N 460.283 4.091 0 40 JIAB O=C(Nc1nnc(SCCCc2ccccc2)s1)C1CCN(C(=O)c2ccco2)CC1 9191017 MAFYDHCBAZELRQ-UHFFFAOYSA-N 456.593 4.347 0 40 JIAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c2ccccc2)cc1 9204093 ZWCANYXYFSKCAD-SANMLTNESA-N 478.614 4.310 0 40 JIAB Cc1nc2sc(C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C)c2c(=O)[nH]1 9223459 MJTVKNBVHSGLAW-UHFFFAOYSA-N 459.833 4.069 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(Cl)c1C 9261882 RPIGSIOBIXDZQO-UHFFFAOYSA-N 475.977 4.102 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)sc1C 9303234 CEVJYURROPRCMY-NSHDSACASA-N 499.449 4.245 0 40 JIAB O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)Nc2cccc3cccnc23)c1 9319905 MQUXAXXRPJAPOU-UHFFFAOYSA-N 475.526 4.449 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2cc(Cl)ccc2c1=O 9354366 JEUMWIFVXGDEJX-GJZGRUSLSA-N 457.983 4.155 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)c1ccc(CSc3nncn3C)o1)oc1ccccc12 9451160 QDUBKLPOQFKJRC-UHFFFAOYSA-N 492.513 4.404 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1 9518985 ARLXGZLQWSHXOQ-ZBWUASRJSA-N 455.562 4.015 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)sc2C)cc1 9579681 LXLPDOQCCMYKAS-ZDUSSCGKSA-N 457.577 4.090 0 40 JIAB O=C([C@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 9644141 UKKDPZIYAICETM-HSZRJFAPSA-N 471.586 4.081 0 40 JIAB COc1ccc(C)cc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 9828540 KIQBBSSEKGRXGZ-UHFFFAOYSA-N 451.957 4.096 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(C)cc2)cc1 9850965 WDKDZNXDRKFHPL-DEOSSOPVSA-N 473.529 4.378 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)s2)c1 9861731 BOEODIMMGHBUDQ-QGZVFWFLSA-N 476.649 4.343 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCc4sccc4C3)c2)cc1 9896659 WLDBOQLNUVOWMP-UHFFFAOYSA-N 456.589 4.455 0 40 JIAB O=C(CCc1ccc(-c2ccccc2)o1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 9984037 CTRRCJGWQVONSP-UHFFFAOYSA-N 461.562 4.191 0 40 JIAB CC(=O)Oc1ccc(Br)cc1C1=NN(C(C)=O)[C@@H](c2cc(Cl)ccc2OC(C)=O)O1 10059070 OINJCXFMBPLADO-HXUWFJFHSA-N 495.713 4.192 0 40 JIAB O=C(CCn1cnc2sccc2c1=O)NCc1ccc(-c2ccc(Br)cc2)o1 11118126 VTVHSFMLLJCQEA-UHFFFAOYSA-N 458.337 4.187 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 11213983 RQCJQYOCPAVSHP-UHFFFAOYSA-N 469.563 4.134 0 40 JIAB O=C(CN1CCC(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCCC3)CC1)Nc1ccccc1 11526798 ISEOUUMLBPSPCF-UHFFFAOYSA-N 489.595 4.113 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 12294079 OKFPNAQQBQGNNP-VOMPUTFMSA-N 473.381 4.105 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 12413589 GSAQMCFIOIUNEM-UHFFFAOYSA-N 465.553 4.401 0 40 JIAB biogenic,in-vitro COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)ccc1C 12526390 ACVHOBVAKAQXRM-JOCHJYFZSA-N 497.617 4.354 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCc2cc(-c3ccccc3)on2)c1 12557800 XCXFXQYGUOFDRW-UHFFFAOYSA-N 483.590 4.329 0 40 JIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)CNc2ccc(I)cc2)c2ccccc2N1 12795476 BAVFXLFDXZWFST-HNNXBMFYSA-N 489.235 4.009 0 40 JIAB Cc1c([C@H](C)NC(=O)c2ccc(S(C)(=O)=O)cc2)cnn1-c1cccc(C(F)(F)F)c1 13017508 GWIKCCJZEKGBRF-ZDUSSCGKSA-N 451.470 4.094 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13506505 UIECODCNWSGQEC-DEOSSOPVSA-N 485.650 4.305 0 40 JIAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc(Br)cc3)C[C@H]21 13619078 GXLBFIYSYVYDSI-HXUWFJFHSA-N 470.367 4.340 0 40 JIAB Cc1c(CCC(=O)NCCN2CCOCC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13629354 NQSVXTDXEKIKAA-UHFFFAOYSA-N 478.520 4.035 0 40 JIAB COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 13681168 SMORIEHICKVZQW-OAHLLOKOSA-N 457.379 4.183 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 14067588 RBEWCTNFZZWGMM-MRXNPFEDSA-N 459.531 4.236 0 40 JIAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cn3ccccc3n2)c1 14083482 DNEAXJAEYOOEAJ-GOSISDBHSA-N 497.020 4.217 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c1 14153850 YMQAPAGCSQIXJX-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccco2)ccc1O[C@H](C)C(=O)N(C)C 15248797 IYYFXIVWZIWGRB-MZNJEOGPSA-N 463.534 4.301 0 40 JIAB Cn1c(=O)n(C)c2cc([C@H](O)COc3ccc(CNC45CC6CC(CC(C6)C4)C5)cc3)ccc21 16363891 OQKDRHZLAQFKGT-CEKVKBHZSA-N 461.606 4.048 0 40 JIAB Cc1c(N2C(=S)SC[C@]2(O)c2ccc(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C 16737528 ZMMPUDSONPSYSX-FQEVSTJZSA-N 466.415 4.475 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cs1 18235599 ZVTMFJYWECUZPF-UHFFFAOYSA-N 473.645 4.170 0 40 JIAB O=C(CSc1nnc(-c2ccc[nH]2)o1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 18367628 NCORVGKARQJYOI-UHFFFAOYSA-N 459.575 4.091 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2)cc1 18838485 UKDDRPNFGNLWFA-GOSISDBHSA-N 466.559 4.082 0 40 JIAB Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)no3)nnc2N2CCOCC2)cc1 19354410 LSCKNDBPTAWUAF-UHFFFAOYSA-N 468.970 4.408 0 40 JIAB COc1cccc(OCc2nnc(SCc3nnc(-c4ccc(OC)c(OC)c4)o3)o2)c1 19928605 MXJUZVXBCKFVRE-UHFFFAOYSA-N 456.480 4.017 0 40 JIAB COc1cc([C@H]2C3=C(COC3=O)Nc3nn(-c4ccccc4)cc32)cc(Br)c1OC 20086850 XASUOZZVINAFPI-GOSISDBHSA-N 468.307 4.020 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2N2CCN(Cc3nc4ccccc4n3C)CC2)cc1OC 20428264 INEUJCMWYAVJAM-UHFFFAOYSA-N 485.588 4.165 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 20458650 VGODIYVNVJAVBT-UHFFFAOYSA-N 452.576 4.242 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(N(C)CC(=O)Nc3cccc4ccccc34)c2c1C 22024820 CUIGOFDUSNSUOB-UHFFFAOYSA-N 475.618 4.368 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)c1 22409618 WHCXAUKKKRQJBJ-UHFFFAOYSA-N 469.574 4.408 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccccc2C)cc1 22430128 NXJKOWCVPKVGHQ-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CC(C)Oc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613598 ZFBBPVCYBRDVNR-UHFFFAOYSA-N 468.978 4.447 0 40 JIAB O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 26982897 XQJZYCPORCMQIA-UHFFFAOYSA-N 452.850 4.143 0 40 JIAB Cc1cc(Cc2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)c(=O)[nH]n1 33026674 FYWATYPYMZCBMW-UHFFFAOYSA-N 459.571 4.060 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nc2c3cc(OC)ccc3n(C)c2c1=O 33287482 KBNZKNIINSXEKL-UHFFFAOYSA-N 456.955 4.301 0 40 JIAB COc1ccc(OCC(=O)Nc2cc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)nn2C)cc1 35683113 HKNHJJRNCMWKQJ-UHFFFAOYSA-N 480.546 4.254 0 40 JIAB COc1ccc(-c2csc3c(=O)n(CC(=O)NCc4ccccc4Br)cnc23)cc1 38487061 OCIDNQXDXGBWTO-UHFFFAOYSA-N 484.375 4.213 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCC[C@H](NC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)c2cc1C 40149635 OZXFILOLKOWSRY-IRLDBZIGSA-N 497.636 4.138 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1 41089676 VDSAARHSUMGIJJ-UHFFFAOYSA-N 471.560 4.088 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@@H](CC)c3nnnn3CCOC)cc2c1 57640658 VBBDABMSEDKIAL-VWLOTQADSA-N 474.609 4.185 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1Cl 67689458 XHYZXNYDLAUKLD-UHFFFAOYSA-N 484.339 4.166 0 40 JIAB O=C(CN1CCC(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)CC1)Nc1ccccc1 72271140 NRKJMRHZGIIQMF-UHFFFAOYSA-N 477.590 4.225 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CC4)S1 96116947 WOFHKDCQIHBCFI-OXQOHEQNSA-N 450.564 4.064 0 40 JIAB CC(C)C[C@@H](CC(=O)N1CCN(C)CC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96221731 KCOOGHRUEULHHX-IBGZPJMESA-N 464.562 4.165 0 40 JIAB biogenic CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc1 100362077 SQIYKKSMSSIBBV-UHFFFAOYSA-N 451.577 4.460 0 40 JIAB COc1ccccc1N1C(=O)[C@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C1=O 101362136 YQKJVHCYGUECQC-RBBKRZOGSA-N 476.330 4.240 0 40 JIAB CCOC(=O)C1=C(C)NC(SCc2ccc(C(=O)O)cc2)=N[C@@H]1c1ccc(OC)c(OC)c1 103828763 PETIOWNEYZUXBJ-OAQYLSRUSA-N 470.547 4.173 0 40 JIAB C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc3nc(C(F)(F)F)[nH]c3c1)CS2 105562632 ZZWJXNJWUNIAMR-JUXOCIIHSA-N 474.508 4.241 0 40 JIAB Cc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 139060053 ZMUBYASKXYAQTN-UHFFFAOYSA-N 454.523 4.099 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O 205731268 STQLYUUVUWINJQ-LFYBBSHMSA-N 493.173 4.208 0 40 JIAB CN(C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccccc1 222727132 HXMWKPDHQGAKSB-UHFFFAOYSA-N 475.364 4.292 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223036477 ZSGLBTRMHKPNSH-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 223233312 ZSJGKMFCSXKIEA-UHFFFAOYSA-N 466.585 4.013 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223324114 IUTGYWNLXPWLKC-IBGZPJMESA-N 465.377 4.251 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223519729 OIMZUZKJJUMSQN-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)s2)cc1 223956158 HDQJOXOGYWQRTC-UHFFFAOYSA-N 470.620 4.495 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCC(C)C)cc1OC 224271884 XFPWMWNWOLKEOC-SFHVURJKSA-N 461.002 4.479 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1cccc(CN2CCCCC2)c1)S(C)(=O)=O 224693328 PVKGWVKGOYXNRR-UHFFFAOYSA-N 492.085 4.497 0 40 JIAB CCOc1ccc(C(=O)Nc2ccccc2OC)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224802832 SEQPCTOMWFNTHT-UHFFFAOYSA-N 472.538 4.452 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl 224951920 QEZVTZCIKTUZDW-VXKWHMMOSA-N 479.997 4.242 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225179438 PKQYBPXNZQGZOQ-QHCPKHFHSA-N 457.574 4.442 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 225617452 SGCUAQMDDZGTDG-QHCPKHFHSA-N 478.976 4.387 0 40 JIAB O=C1CC2(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)Oc2cc(C(F)(F)F)ccc21 225822777 ZSGQSEWLJQJACO-UHFFFAOYSA-N 457.445 4.174 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)c(C)c1 226054432 WPXIUWOGTPYCCH-UHFFFAOYSA-N 459.593 4.133 0 40 JIAB Cc1ccc(CN(CC(=O)NCC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 226069155 UREPKBJOBWZMSF-UHFFFAOYSA-N 467.429 4.111 0 40 JIAB O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc2c(c1)nnn2C1CCCCC1 257298750 RNDLTFXHNNKKNK-UHFFFAOYSA-N 452.458 4.074 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 408584708 UBBHWGAXEPVWOF-IBGZPJMESA-N 487.021 4.335 0 40 JIAB CCOc1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408664031 ITTNUQFICKZKNV-UHFFFAOYSA-N 452.429 4.395 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2F)cc1 409028903 SXMFNRRXXXDFBZ-UHFFFAOYSA-N 483.565 4.106 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(C)cc1 409387267 AAYXPTYELRFCCC-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB CCOc1cccc(C(=O)N2CCCN(C)CCCN(C(=O)CC)c3cc(F)c(F)cc3C2)c1 643581624 YWNFUJAAKIQPFE-UHFFFAOYSA-N 473.564 4.475 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCCC3)cc2c1 925710 RHERSHUQVNXINB-UHFFFAOYSA-N 486.576 4.259 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCC2)cc1 926642 XSACOWXNZTZSSX-UHFFFAOYSA-N 472.593 4.133 0 40 JIAB O=C(NCCc1ccccc1)c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1 1785706 SPYLNHDEVNGOAT-UHFFFAOYSA-N 473.960 4.133 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Cl)c2)C1=O 2121812 WUPCSJVEIOVOKZ-WIOPSUGQSA-N 465.981 4.321 0 40 JIAB biogenic COc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)ccc1OCCC(C)C 2220374 VCKMKJSVJIRFPI-NDENLUEZSA-N 455.967 4.453 0 40 JIAB COC(=O)[C@](NC(=O)Nc1cc(Cl)ccc1OC)(Oc1ccc(F)cc1)C(F)(F)F 2316914 FOABBCVVMFMIGH-KRWDZBQOSA-N 450.772 4.120 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 2652915 LYJZFWBEPNCFQT-UHFFFAOYSA-N 486.933 4.139 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O 2656621 BFJQZIKXMLRENN-UHFFFAOYSA-N 452.319 4.094 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)c1ccc(Br)cc1 3112108 QQGMHSDCFDFYSK-OAQYLSRUSA-N 466.331 4.216 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl 3242840 PNCDCQRFMKTJPH-AWEZNQCLSA-N 460.861 4.207 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N 3297527 UIUJOBYFMZULLS-UHFFFAOYSA-N 453.955 4.129 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1C1CCCCC1)N1CCN(C(=O)c2ccco2)CC1 3376264 GRHYBMOTFGSCGO-UHFFFAOYSA-N 497.596 4.259 0 40 JIAB CCOc1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)CCn1nnc2ccccc21 6600288 HGGDDZYJPSWFDJ-UHFFFAOYSA-N 453.543 4.242 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 8590356 HSEASQMPZVNOTR-SFHVURJKSA-N 480.473 4.329 0 40 JIAB CCCCc1c(O)nc(SCC(=O)Nc2ccc(OC)cc2)n(-c2ccccc2C)c1=O 8694355 SMAZOHQUQRPSEV-UHFFFAOYSA-N 453.564 4.329 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(OC)c(Br)c2)c1 8734655 JFSSXXIGMYFIOI-UHFFFAOYSA-N 455.374 4.049 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 8916122 OCQROWCOBGKSMM-VQIMIIECSA-N 453.963 4.079 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOCC)cc1 8997884 MEHNFAGJPWDPLB-IZHYLOQSSA-N 489.663 4.291 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccc(F)cc2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 9159102 WGXGKZWGDJWQDR-APWZRJJASA-N 453.963 4.079 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1 9236264 ONRZGQOLIGLRAF-VXKWHMMOSA-N 485.569 4.438 0 40 JIAB NC(=O)CNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc3ccccc3c2)[nH]c2ccccc12 9289231 DVVZJRGLIHLGBZ-LJAQVGFWSA-N 488.547 4.135 0 40 JIAB CCn1c(SCc2coc(-c3cccs3)n2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9466939 OSPOPKADDQODOF-UHFFFAOYSA-N 490.632 4.086 0 40 JIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 9478300 FRDJTPOAKUJJOX-XMMPIXPASA-N 496.585 4.296 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1cc(Cl)c(OC)c(OC)c1 9491190 XVIBQVIKRRSJNB-UHFFFAOYSA-N 464.946 4.244 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C1=O 9491780 IHONABQSPLCLDI-MHZLTWQESA-N 475.976 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 9515301 LYYZXYPJVLYCFC-UHFFFAOYSA-N 480.615 4.471 0 40 JIAB COc1ccc(-c2nc3scc(CCNC(=O)c4ccc(Br)cc4)n3n2)cc1OC 9568875 YDQCFFAMHXHDTM-UHFFFAOYSA-N 487.379 4.210 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccc(C(C)C)cc3)nc1=O)CCC2 9746296 ASEDWQCMMLWBMK-UHFFFAOYSA-N 456.656 4.318 0 40 JIAB CCCn1c(CCC(=O)Nc2cc(F)cc(F)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9913284 LBQJGMMCXLQJOD-UHFFFAOYSA-N 476.549 4.080 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2ccncc2)cc1 9934274 IQUJJJDDXGIZHC-XMMPIXPASA-N 472.545 4.279 0 40 JIAB O=C(Nc1nc(CCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1ccco1 11796784 JSPUKMSRQHLEDG-UHFFFAOYSA-N 478.496 4.289 0 40 JIAB CN(C)C(=O)c1ccc(NCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1 12534017 APMYEGFWVWKKQV-NRFANRHFSA-N 450.926 4.425 0 40 JIAB O=C(Nc1cccc2c1CCCC2)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12552685 DCMHYOKDZIHTNV-UHFFFAOYSA-N 464.543 4.390 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 12759117 DSPWVDOVMZFZQC-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C 12784315 VYLRPMSJIUTRDK-QGZVFWFLSA-N 491.727 4.160 0 40 JIAB COc1ccc2cc(COC(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc2c1 12823662 QFOKVFPMJQXMBS-UHFFFAOYSA-N 457.523 4.132 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(OC)cc2OC)c(OC)c1 12873188 LKCHWBLYNORGKO-BBVWWWHTSA-N 455.551 4.230 0 40 JIAB biogenic O=C(NC1CCCC1)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)ccc4[nH]3)CC2)cc1 12877041 SYYDZTMIYFQWTF-UHFFFAOYSA-N 487.025 4.457 0 40 JIAB COc1cc(OC)c2[nH]c(C(=O)O[C@H](C)C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2c1 12908196 ARALZKOIXJRRLN-LLVKDONJSA-N 452.385 4.268 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13031811 GCOPEPXRJJXDGI-HYBUGGRVSA-N 498.027 4.138 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccccc1Cl 13063265 DHBCGESLVDFNEU-UHFFFAOYSA-N 466.003 4.352 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)Cc1nc2ccccc2c(=O)[nH]1 13095733 QETXRIRHUVZEES-UHFFFAOYSA-N 497.599 4.236 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)N3CC[C@@H](C)Sc4ccccc43)n2N)c(C)c1 13128891 AVIKFZHURYRNKC-QGZVFWFLSA-N 469.636 4.197 0 40 JIAB Cc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3cccc(NC(=O)C(C)C)c3)s2)CC1=O 13944512 CHSOCFQYJQSSCJ-KRWDZBQOSA-N 463.563 4.214 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1c(F)cccc1F 13956662 XXWWZLHGPCUBSJ-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB CCCCn1nc(C)c(NC(=O)c2cccc(NC(=O)Cc3ccc4oc(=O)oc4c3)c2)c1C 14405524 OAEAAEKLGHKRST-UHFFFAOYSA-N 462.506 4.433 0 40 JIAB O=c1nc2s/c(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)c(=O)n2nc1-c1ccccc1 16734603 NIPNAQIIBYEOAR-PDGQHHTCSA-N 467.428 4.005 0 40 JIAB O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2cccc(Cl)c2)N1CCCN1CCOCC1 16741590 RNEGZTPYKZOYNG-NRFANRHFSA-N 473.356 4.367 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc(OC)cc4)c3c2=O)cc1 16841532 VVEMQMDHIXKFPI-UHFFFAOYSA-N 482.540 4.364 0 40 JIAB Cc1nn(CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c(=S)n1Cc1ccccc1 16875857 VRWUQIQIHPYMEQ-UHFFFAOYSA-N 462.545 4.354 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccccc1Cl 17191266 CBGUFYDQHAMMAB-UHFFFAOYSA-N 462.980 4.282 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCCC2)cc1 17911823 XJLDMLCSFBIGPO-VWLOTQADSA-N 497.592 4.202 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860504 VOZWMRYXZTZUGF-GOSISDBHSA-N 450.988 4.308 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 20239733 WCFWJJQDKYFLSA-MHZLTWQESA-N 457.599 4.423 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 20451677 GZLMUNMDMLYNPC-UHFFFAOYSA-N 477.586 4.479 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 20490022 OBKQDJFVXXYYEO-QGZVFWFLSA-N 484.574 4.029 0 40 JIAB O=C(c1cccc(CN2CCOCC2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20491985 PTMDRVXXTQSLIT-UHFFFAOYSA-N 455.602 4.066 0 40 JIAB CCCc1nn2c(=O)cc(CSc3ccccc3NC(=O)c3ccc4c(c3)OCO4)nc2s1 20583291 ULFMTQKOUBDLTA-UHFFFAOYSA-N 480.571 4.377 0 40 JIAB CCCCc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 20840520 CVGYBYVAZWGVQN-UHFFFAOYSA-N 455.628 4.178 0 40 JIAB COc1ccc(N(CCC(N)=O)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1 21761507 XJCBFXQKMLAPLD-UHFFFAOYSA-N 468.579 4.043 0 40 JIAB CN(Cc1ccc(Br)s1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 21925544 FOGGSHYRHIFJOB-UHFFFAOYSA-N 485.450 4.323 0 40 JIAB CC[C@@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255579 WGHDXKNCPYDQCU-IFMALSPDSA-N 496.633 4.273 0 40 JIAB COc1ccc(N(CC(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1Cl 22273636 WWHHLCIKYZITAZ-UHFFFAOYSA-N 472.994 4.344 0 40 JIAB Cc1nc2sc([C@@H](c3ccc(Cl)c(Cl)c3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 22627387 ZWUCWXPWPOETSW-QGZVFWFLSA-N 492.388 4.252 0 40 JIAB COc1cccc([C@]2(C)NC(=O)N(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)C2=O)c1 25056649 XIXKPYUUWBMJMH-CUNXSJBXSA-N 487.581 4.342 0 40 JIAB CS(=O)(=O)Nc1cccc(CNC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1 25239048 HAOBUTLMWQBJMB-UHFFFAOYSA-N 495.004 4.423 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c(OC)c1 32578975 XBXHYWSZEGHEPW-UHFFFAOYSA-N 459.502 4.424 0 40 JIAB Cc1oc2nc(SCC(=O)NCCOc3ccccc3)nc(NC(=O)c3ccccc3)c2c1C 32754598 GEYLBWPWICICIP-UHFFFAOYSA-N 476.558 4.379 0 40 JIAB COCCNC(=O)c1c(NC(=O)Cn2c(-c3cscn3)nc3ccccc32)sc2c1CCCC2 32787158 RFZWBIFTEKDLIS-UHFFFAOYSA-N 495.630 4.115 0 40 JIAB COc1ccc2c(C)c(CCC(=O)N[C@@H](c3ccc4c(c3)OCCO4)C(C)C)c(=O)oc2c1 32843411 QGZCIBSTHBZZAX-RUZDIDTESA-N 451.519 4.327 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2CC)cc1 33287478 TXTXHOBSNPGQAB-UHFFFAOYSA-N 466.563 4.046 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33750226 QKMVLQFTNKGIBT-QFIPXVFZSA-N 497.621 4.173 0 40 JIAB CCOc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(C)c3)CC2)cc1 38487415 LXZXFZMBJOIOQO-UHFFFAOYSA-N 485.631 4.218 0 40 JIAB COc1cc(Br)c(S(=O)(=O)NC2(c3ccc(Br)cc3)CC2)cc1OC 40152907 PPCVEQSQTIYJPW-UHFFFAOYSA-N 491.201 4.196 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3c[nH]c4c(CC)cccc34)N(CC(=O)OC)C2=S)cc1 44599047 OVSGZSYYGUFLQL-BKUYFWCQSA-N 463.559 4.277 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 44901771 IAOHHFGCUJJJQJ-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3[nH]ncc3c2=O)cc1 51316506 CMXYUVIRYKUZSF-UHFFFAOYSA-N 473.917 4.031 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(F)cc1 59600061 KDGXUMCROZMITF-BDPRQDHOSA-N 484.552 4.075 0 40 JIAB CCOc1ccc2nc(NC(=O)C3CCN(c4ccc(-n5nc(C)cc5C)nn4)CC3)sc2c1 62163568 CYVMZWBGDQPPIX-UHFFFAOYSA-N 477.594 4.143 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccsc3c2=O)cc1 67689872 MYPJGKLZRXPCLQ-UHFFFAOYSA-N 479.583 4.448 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)c1ccc2c(c1)CCC2 89598296 RCPAMDLCUICCAW-LJQANCHMSA-N 489.593 4.351 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 100744939 ATOMMCWASRSZKO-WOJBJXKFSA-N 482.330 4.335 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)cc1 103537641 RWYODHDVICUORP-RAVGUYNFSA-N 492.531 4.171 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)c1 113965889 FITFUVWFKCLMNM-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 224105462 ZLILFFGCEIYXCZ-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1 224733687 CDLIQZGOMJKMTD-QGZVFWFLSA-N 459.384 4.304 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1cccc(Cl)c1Cl 224900553 IJINZZGJROSREY-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2CCOC)cc1OC 225182387 QSFZSTCEUIYQKN-ZEQRLZLVSA-N 479.606 4.064 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225382578 KJSJPWVHJVGHRK-GOSISDBHSA-N 458.502 4.056 0 40 JIAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1CCOC 225545902 VSTVLKGJLMCWJF-RPBOFIJWSA-N 477.634 4.093 0 40 JIAB CSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 225739243 BVTRGFHTCVDUPK-UHFFFAOYSA-N 462.622 4.019 0 40 JIAB CC[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 225851401 QIKUYYVAYFXXSF-QGZVFWFLSA-N 466.884 4.359 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc2sncc2c1 226007608 SZVNCFAALJROED-UHFFFAOYSA-N 455.536 4.265 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245264949 FBYLDESKLDRYKD-RSJGLCBASA-N 489.617 4.320 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CC[C@@H]3O[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C[C@@H]3C2)cc1 257273921 NIUGLRAMWGAYPU-PEHPGLIYSA-N 464.562 4.173 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1C(C)C 260942962 SJGOPEIHJOSGPS-PMACEKPBSA-N 458.624 4.405 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c(C)c1 408576397 GXAKGTOFRKMKKC-HXUWFJFHSA-N 491.613 4.360 0 40 JIAB O=C1CN(C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 408614828 IOMFTBZCORKEOH-UHFFFAOYSA-N 490.368 4.174 0 40 JIAB CCc1nnc(S/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)O)o1 408633449 YMNHAALVJSVDNM-WQRHYEAKSA-N 456.476 4.136 0 40 JIAB CC[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408660089 WHQSEVIZJHOTOV-UEXGIBASSA-N 450.922 4.310 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1C 408664957 ZAAFWQUPCLZVJG-JOCHJYFZSA-N 471.509 4.302 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@H]12 408668638 VGAIJQMXHQSJIB-YFZFPPMRSA-N 486.446 4.203 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408670423 SGDVDHGISWDPIB-VQBZSQOSSA-N 494.547 4.334 0 40 JIAB COc1cc(C(=O)Oc2ccccc2/C=C2/N=C(c3ccccc3)OC2=O)cc(OC)c1OC 408847586 SYYHOPWWQVVRLP-CPNJWEJPSA-N 459.454 4.276 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(Br)cc1O 408877046 OVMBABMMUGBVFN-IUXPMGMMSA-N 495.326 4.368 0 40 JIAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1Cl 409246436 IJHQPMXDAJIPLT-WOJGMQOQSA-N 462.333 4.486 0 40 JIAB Cc1ccc(SCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 409410549 NWQKGCPWTSNFCQ-UHFFFAOYSA-N 458.580 4.238 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)cc1)c1ccc(F)cc1 523546401 VOSDSSGGYLSMAS-UHFFFAOYSA-N 499.539 4.257 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3c(C)cccc3C)o2)cc1 922207 FZFRTFUGCVVHOE-UHFFFAOYSA-N 474.608 4.115 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1325202 JVEJPWRMJDSVAJ-QFIPXVFZSA-N 490.564 4.147 0 40 JIAB O=C(N[C@@H](Nc1ccc(I)cc1)C(=O)c1ccccc1)c1cccs1 1452551 HHNZJROPNOMAFI-GOSISDBHSA-N 462.312 4.404 0 40 JIAB CCc1cc(=O)oc2c(C)c(OC(=O)CCCCCNS(=O)(=O)c3ccc(C)cc3)ccc12 2092199 SCYLDCCWUYRWNO-UHFFFAOYSA-N 471.575 4.417 0 40 JIAB biogenic CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CCC)cc(=O)oc2c1 2096359 ODMHWMQBMGIMAY-QFIPXVFZSA-N 471.575 4.497 0 40 JIAB biogenic O=C(NCCc1ccccc1)c1cnn2c1N[C@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F 2208488 STIQVRVDJHTPFE-PXNSSMCTSA-N 458.440 4.245 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CN(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)c1 2211642 VSEUDEWKIXPFET-UHFFFAOYSA-N 474.542 4.148 0 40 JIAB C[C@@H]1CCC[C@H](N2C(=O)N[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@@H]1C 2417210 AFJQEJOCFVFBRV-CWLSSQECSA-N 465.394 4.070 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1 2677877 NRPWABYXFLRQNM-JCAJYURWSA-N 487.408 4.494 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c(OC)c1 3059242 URTDZQZPVWMJNQ-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB O=C(Cc1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 3334933 FVGZWTSFMYQVJL-UHFFFAOYSA-N 463.386 4.222 0 40 JIAB CC(C)c1ccccc1-n1c(SCn2nnc3ccccc3c2=O)nc2ccccc2c1=O 3519956 GALZEPHKDNLGDH-UHFFFAOYSA-N 455.543 4.364 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 6488534 ZSLSUFAQQFRWTA-WALVNQSHSA-N 498.604 4.269 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21 8595121 TWLBKJXMLAULRP-MHZLTWQESA-N 487.581 4.312 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cccc4ccccc34)C2=O)c(C)n1C[C@H]1CCCO1 8718651 QUGISPZUYZYGKM-NFQMXDRXSA-N 459.546 4.087 0 40 JIAB C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 8762300 NAEFEKWELWZJIA-OHMNHVDSSA-N 485.621 4.286 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C[C@@H]2CCCO2)c2nc3ccc(C)cc3s2)cc1 9065889 LTOLBZPPKJNNAO-UGKGYDQZSA-N 499.658 4.278 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3ccc(C)c(C)c3)c3nc(C)ccc3c2=O)c1 9268157 CDDGYWCDMVSFRF-UHFFFAOYSA-N 455.514 4.200 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Br)cc1 9284616 KIDYTMBVEAMKIU-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(C(F)(F)F)n2C)sc2c1CCCC2 9284945 VXXDFUIXVXFJGQ-SECBINFHSA-N 462.519 4.070 0 40 JIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9320805 GLVXPLWCGUMXPI-UHFFFAOYSA-N 464.996 4.242 0 40 JIAB COCCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 9403547 LSNSNOZPKFOHHY-QFIPXVFZSA-N 482.993 4.175 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)C1 9427931 MTCRAVBHQYTBQM-KRWDZBQOSA-N 480.590 4.288 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CN4CCCC4)n(Cc4nc(-c5ccccc5)no4)c(=O)c23)C1 9494543 RNONKVUZCTZPPB-MRXNPFEDSA-N 461.591 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c(C)c1 9569501 MHIGZAGUFQOVQC-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(S[C@H](C)C(=O)N4CCCC4)n3N)c3ccccc3n2)cc1 9646984 LDBUHWGCLMRNFR-QGZVFWFLSA-N 458.591 4.286 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)C(C)C)cc1 9662858 KXKPXKYGUFRIFP-DQEYMECFSA-N 470.573 4.426 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2c(Cl)cccc2Cl)cc1S(=O)(=O)N1CCCCC1 9666045 XECSALQGHGBJFG-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nnc2nc(C)cc(C)n12 9666196 DUKNIYMFYMBCKN-UHFFFAOYSA-N 471.564 4.279 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 9669810 POAMRDNOENCNRS-MRXNPFEDSA-N 459.593 4.430 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 9862017 QSUBNPHEJGGCPI-QGZVFWFLSA-N 490.589 4.192 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CCc2c(C)nc(SC(F)F)nc2C)c1 9911305 AEKCHRSWHAAGDF-UHFFFAOYSA-N 486.610 4.318 0 40 JIAB CCc1ccccc1NC(=O)[C@H](OC(=O)c1ccc(C)cc1)[C@H](OC(=O)c1ccc(C)cc1)C(=O)O 9973740 GAXDKFWVKKHHLS-RPWUZVMVSA-N 489.524 4.340 0 40 JIAB O=C(CSCc1ccc(Cl)cc1)Nc1cccc(C(=O)NN2C(=O)c3ccccc3C2=O)c1 10060514 FFWBMFSGDOZVSU-UHFFFAOYSA-N 479.945 4.153 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 10109507 KHOIYCWBHXRJRV-OAQYLSRUSA-N 497.960 4.078 0 40 JIAB CN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691543 JVBKWWIQGJLZTJ-UHFFFAOYSA-N 455.407 4.194 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc(NC(C)=O)cc3)ccc21 12522695 ZNXWQKAOPYNRPD-INIZCTEOSA-N 478.574 4.078 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@]2(C)CS3)cc1 12583087 SKQPUMUIUOAOJU-NBGIEHNGSA-N 496.610 4.362 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12605404 ZXKVDVAAHMRGDZ-UHFFFAOYSA-N 475.320 4.231 0 40 JIAB C[C@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)C[C@@H](C)O1 12623627 SNEMPEJVQVYTNN-GASCZTMLSA-N 477.508 4.132 0 40 JIAB COc1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 12731264 HPGIFAWKJMQHJW-DEOSSOPVSA-N 493.629 4.371 0 40 JIAB C[C@@H](NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1cccc2ccccc12 12769760 PCMFMEIBZFHNGN-QGZVFWFLSA-N 451.573 4.369 0 40 JIAB COc1ccc([C@H](CNC(=O)c2c(-c3c(F)cccc3Cl)noc2C)N2CCOCC2)cc1 12891438 RMGPNISPMHZYLL-FQEVSTJZSA-N 473.932 4.254 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)C1=O 13117533 DNMBFMMILKPJIW-RUZDIDTESA-N 471.542 4.103 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)c(Br)c1 13683856 CCCAFFBMFXRIIC-UHFFFAOYSA-N 468.351 4.354 0 40 JIAB O=c1n(Cc2ccc(Br)cc2)c2sc3c(c2c2nc(-c4cccnc4)nn12)CCC3 13719727 WIIVGXVAWRXOQS-UHFFFAOYSA-N 478.375 4.467 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(CCOc4ccccc4)CC3)c2Cl)cc1 14086387 VHCPMPNHEBKZJB-UHFFFAOYSA-N 452.986 4.038 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)sc2c1CCCC2 14112027 OLXBGVPWQHMRPB-UHFFFAOYSA-N 473.649 4.035 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2c(F)cccc2Cl)c1=O)NC1CCCC1 16840254 NLYBSJRCDWHGIT-UHFFFAOYSA-N 471.960 4.233 0 40 JIAB COc1cccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)c1 17011917 VFBVTKPTUQVDCG-UHFFFAOYSA-N 459.897 4.224 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nnc1SCC(=O)c1c(-c2ccccc2)n(C)c2ccccc12 17274579 NOIPWUHNCJOGHS-UHFFFAOYSA-N 475.618 4.486 0 40 JIAB O=C(CSc1nc(=O)c2c(-c3cccs3)csc2[nH]1)Nc1cccc2nsnc12 19078052 HRXZFHMWHPZPGK-UHFFFAOYSA-N 457.587 4.449 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)Cc2ccccc2F)cc1 20012152 QZISYAKAYIOAIZ-UHFFFAOYSA-N 466.456 4.381 0 40 JIAB Cc1cccc(-n2nnnc2SCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1C 21762045 LOFRLSDOSVDNDW-UHFFFAOYSA-N 458.522 4.410 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1OC 21935832 SZFQDFYXTLKINL-RTWAWAEBSA-N 480.590 4.469 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1Cl 22512094 XDQVWEXHLXKQHX-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB COc1ccc(OC)c(CN2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)c1 22933975 ZCEHDRGIXAHFAL-HNNXBMFYSA-N 452.382 4.155 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)cc3F)c12 23128267 HXOSJTLIYSLPGS-CQSZACIVSA-N 488.541 4.358 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1 27017489 DFZMSTNEGXQNGC-SKELBMGJSA-N 455.514 4.481 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)C2)cc1 30849124 QQNJQHOXYLCUMU-OZXSUGGESA-N 478.614 4.310 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 30851634 OSGNKDOSMVMYNX-INIZCTEOSA-N 474.966 4.347 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(Cn2cnc3ccc(Br)cc3c2=O)cs1 31692149 LXHCJMRFHSXKSQ-UHFFFAOYSA-N 485.363 4.357 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C 32809310 XWNLWSPTXBQUIK-JOCHJYFZSA-N 456.340 4.085 0 40 JIAB CCc1noc(Cn2cnc3c4cc(C)ccc4n(CC(=O)Nc4ccc(F)c(Cl)c4)c3c2=O)n1 33281147 JTLNKNZDDABWQW-UHFFFAOYSA-N 494.914 4.085 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)c(OC)c2c1OCO2 35324393 BIFQUKJGEJDYSS-CYBMUJFWSA-N 461.396 4.111 0 40 JIAB O=C(Cn1c2ccccc2c2ncn(Cc3ccccc3)c(=O)c21)NCCCc1ccccc1 35399651 LMTAMEZNRWJQFZ-UHFFFAOYSA-N 450.542 4.149 0 40 JIAB O=C1NC2(CCN(Cc3c(F)cccc3Cl)CC2)N=C1c1ccc(Br)cc1 35430946 RYLHTKONEGHBPP-UHFFFAOYSA-N 450.739 4.153 0 40 JIAB COc1cccc(-c2csc(-c3cc(NC(=O)c4cccc(OC)c4OC)n(C)n3)n2)c1 35683060 XGPGRYCBGUMZOM-UHFFFAOYSA-N 450.520 4.489 0 40 JIAB O=C(CSc1nc2ccccc2c2nc(-c3ccncc3)nn12)N1N=CC[C@@H]1c1ccccc1 38784228 BWVRTLVGZYRURT-OAQYLSRUSA-N 465.542 4.391 0 40 JIAB Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)nc(N2CCN(c3ccccc3)CC2)n1 48985756 XYDXOWYOZFRGQB-UHFFFAOYSA-N 451.958 4.091 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1Cl 67218138 FJYPRTPQXXHXKN-UHFFFAOYSA-N 476.341 4.168 0 40 JIAB CCc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc5c(OC)cc(OC)cc5[nH]4)C3)cc2n1 72341286 QIVBNIIKZMZWQT-ZDUSSCGKSA-N 487.482 4.439 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@@H]2c2cccc(C)c2)cc1 79112342 HJNFJPJHNFIWMJ-XMMPIXPASA-N 483.615 4.215 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cccc(Br)c3)C2)c(OC)c1 95945957 FNGXCNJOMGLHBE-SFHVURJKSA-N 461.312 4.009 0 40 JIAB COc1cc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)ccc1OC(C)C 96117169 IVODNNWHUIIYIG-YWZLYKJASA-N 461.584 4.289 0 40 JIAB CC[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223164075 NIVBOGPVGNRCBB-FQEVSTJZSA-N 499.460 4.403 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)N[C@@H](C)c1ccc3c(c1)CCC3)O2 223222491 DTINKPOTEJDNLF-SIBVEZHUSA-N 476.598 4.317 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1)c1ccc(OC)c(OC)c1 223330486 ASBGMOOGOUOBQI-KRWDZBQOSA-N 466.625 4.450 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 223503290 ZTOYOOVWVMMIDI-OFVILXPXSA-N 480.586 4.227 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccc(F)cc2)cc1 223723862 JZOWDPXSUFHXGK-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1 223775706 IXHYIGJICSNDNM-SANMLTNESA-N 460.574 4.159 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223780114 HJSSODSEUXVMCQ-HXUWFJFHSA-N 468.575 4.137 0 40 JIAB CCCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1 224101581 PYYSEVLVTSJPIK-UHFFFAOYSA-N 458.624 4.321 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 225038402 VENAKIINQVKMRZ-ROUUACIJSA-N 461.400 4.468 0 40 JIAB CCn1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NC(=O)COC)c(Cl)c1 225256308 IEAZCALZHGPAQA-FCHUYYIVSA-N 469.998 4.318 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cc(C)n(C)c1C 225664440 GHFFSANMZFYGKF-RPWUZVMVSA-N 463.607 4.047 0 40 JIAB Cc1cc(N2CCOCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCCCC2)n1 225988855 KTPIJLLRXZIMEB-UHFFFAOYSA-N 460.047 4.464 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 408624507 QNTARSOUQFLMFP-LBPRGKRZSA-N 464.893 4.371 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c(C)c1 408656556 FODDVEVRYTVNBN-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1cc(Cl)ccc1Cl 408658467 KXMKDJQFPSVQHH-UHFFFAOYSA-N 463.317 4.332 0 40 JIAB Cc1cc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(Oc5ccccc5)cc4)cc3C2=O)no1 408663860 OZLLCCZFBKAWFB-UHFFFAOYSA-N 497.463 4.371 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)cc(C)c1Br 408667528 UGZLXPZZXNIGEW-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409061861 JHJSPJNTBJQKOX-OXCHAKHSSA-O 483.375 4.408 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)c1 409355115 JABBPDLOPNBYMR-ZHACJKMWSA-N 469.998 4.146 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1Cl 409369264 AJFXEFJZXGCXBP-AWEZNQCLSA-N 471.804 4.450 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)c1ccccc1 409388149 CEJWCWHTIKYWQY-QGZVFWFLSA-N 470.978 4.348 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 409410023 KOPQSOVJDBLBIL-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB CC(C)N1CCCN(C(=O)CCc2ccccc2)c2ccccc2CN(C(=O)c2cnccn2)CC1 643567188 UJFQCNSQNIWXCC-UHFFFAOYSA-N 485.632 4.199 0 40 JIAB O=C(Cc1ccccc1Cl)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579133 UOKCQDCGTMLVCQ-UHFFFAOYSA-N 485.024 4.189 0 40 JIAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1)N1CCC(CCO)CC1 643585068 ZGECSCPGFHJVHI-UHFFFAOYSA-N 478.637 4.017 0 40 JIAB CCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccccc3OCc3ccccc3)no2)c1=O 823024300 VMUMTJZBIGEIOP-UHFFFAOYSA-N 468.513 4.251 0 40 JIAB COc1ccc(N2C(=O)N(Cc3nc(-c4cccs4)no3)c3ccccc3S2(=O)=O)cc1OC 1889149107 ISAZUJRZHRHGFK-UHFFFAOYSA-N 498.542 4.151 0 40 JIAB CC(C)c1ncc([C@@H]2[C@H](O)[C@@H](C(=O)NCc3ccccc3)C[C@H]2NCc2cccc(Cl)c2)[nH]1 2332241942 PJNPICYMJDWRKG-XWVZOOPGSA-N 467.013 4.126 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 879755 PBEYIMCVGUZEKO-VGSWGCGISA-N 451.592 4.153 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CC1 1333572 FZWLFOCNNWUURX-XMMPIXPASA-N 461.472 4.081 0 40 JIAB COc1ccc(C(=O)[C@@H](c2ccc(OC)cc2)[C@@]2(O)C(=O)Nc3c2ccc(Cl)c3C)cc1 1624421 KZYIIXMGQAFKGJ-PXDATVDWSA-N 451.906 4.472 0 40 JIAB CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2092211 GIPNWMZQIBXIOP-NRFANRHFSA-N 471.575 4.415 0 40 JIAB biogenic O=C(COC(=O)CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1C(F)(F)F 2661790 IDAPTSVMYLLGMY-UHFFFAOYSA-N 471.815 4.275 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1 3230230 ZEDGTFSMMLHUIC-UHFFFAOYSA-N 469.494 4.347 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 3311491 LPILPPRWAIUNSA-UHFFFAOYSA-N 491.573 4.052 0 40 JIAB COc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 3406555 NEQDLUASWRTDDP-UHFFFAOYSA-N 477.888 4.374 0 40 JIAB O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)NC2CCCCC2)C1 5413272 QHIVAWDWCLEZSE-DLBZAZTESA-N 467.545 4.093 0 40 JIAB biogenic,in-vitro CCc1nnc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2-c2ccccc2)s1 6135555 JCEPWNFOMURMJV-UHFFFAOYSA-N 498.663 4.111 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1C 6442364 PYHODRSSOIBNIG-FYSMJZIKSA-N 460.557 4.140 0 40 JIAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3ccccc3)n(C)n2)cc1OC 8635532 OPHCTELYWHVPHM-BWAGFHJFSA-N 475.593 4.104 0 40 JIAB biogenic,in-vitro O=C(Cc1csc(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 8717932 OLKGDELBFHIBPM-UHFFFAOYSA-N 450.545 4.187 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2cc3c(c4oc(=O)c5c(c24)CCC5)CCC(C)(C)O3)cc1 8791689 URQUDKOOOIIWJA-UHFFFAOYSA-N 476.529 4.361 0 40 JIAB biogenic Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 8815742 HDEFNIBEJJHWIF-HYARGMPZSA-N 459.477 4.245 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(I)c(C)n2)cc1Cl 8835398 GCXQCZUQITXPEC-UHFFFAOYSA-N 475.739 4.174 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 8877936 CDFTYJHMQLMRRX-UHFFFAOYSA-N 481.858 4.491 0 40 JIAB Cc1ccc(C)c(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)c1 8934215 MYAUZZGNIQDULG-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB CSCC[C@@H](CO)NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 8991412 RJPWNHIMVUMACW-KRWDZBQOSA-N 461.967 4.031 0 40 JIAB COc1ccc(C(=O)c2oc3ccc(NC(=O)CCn4nnc5ccccc5c4=O)cc3c2C)cc1 9047774 AUURCKJXNCRJQO-UHFFFAOYSA-N 482.496 4.115 0 40 JIAB biogenic Cc1ccc(C)c(C(=O)c2ccccc2C(=O)OCC(=O)N[C@@H](c2ccc(F)cc2)c2nccn2C)c1 9219778 HJMDHDJMTSUHCC-SANMLTNESA-N 499.542 4.470 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(OC)cc2)cc1 9237963 AUPIZHBGRCTGCS-VXKWHMMOSA-N 473.558 4.360 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9451426 MAFFTVKJNPGOHO-YADHBBJMSA-N 468.619 4.372 0 40 JIAB Cc1c(Cl)cccc1N1CCCn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519193 VSPFBKHJSGLDCJ-YRNVUSSQSA-N 461.953 4.114 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1 9573651 IUWFVOXIPULAIH-UHFFFAOYSA-N 485.997 4.340 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(Cl)nc3)cc2)cc1 9594329 YNXOEFMNSKMZMB-UHFFFAOYSA-N 453.882 4.182 0 40 JIAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc1-c1ccccc1 9645476 YGQXGDLCPRQMJN-UHFFFAOYSA-N 455.561 4.050 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SCC2 9673113 HBORREDAFXDZQS-UHFFFAOYSA-N 482.612 4.230 0 40 JIAB Cc1cccc(-n2c(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9779996 DYRCTJYAMRWWLI-CVDCTZTESA-N 477.634 4.087 0 40 JIAB CCCCn1c(CSc2ncnc3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9793555 ZGSZVVRTPPOSCY-UHFFFAOYSA-N 497.646 4.093 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)cc2)cc1 9882327 UAKJDMOMECEXAE-UHFFFAOYSA-N 479.558 4.031 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2F)c1 9907958 MJNYMOFETHDKLA-UHFFFAOYSA-N 475.520 4.217 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 10440951 RNLQJHYIAHWCQO-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(C)ccc23)c1 10636640 FQNKQBDRXDWZHY-UHFFFAOYSA-N 479.510 4.268 0 40 JIAB CC(C)OCCCNC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1 11060064 UBXWNNWIAVYXQS-UHFFFAOYSA-N 459.999 4.122 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NCC(=O)Nc2ccc(Br)cc2)c1 11102485 WLJIJLHZRIPCHF-UHFFFAOYSA-N 474.380 4.325 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)O[C@@H](C)C2 11235684 VHILIUYUWMOMOK-KRWDZBQOSA-N 484.549 4.382 0 40 JIAB COc1ccc(COC[C@@H](O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 12557697 LVTMCQLMFRQEHR-OAQYLSRUSA-N 466.538 4.147 0 40 JIAB COc1ccc([C@@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 12878294 SHSZRCNSXKUMDG-NGQVCNFZSA-N 479.580 4.451 0 40 JIAB biogenic Cc1cc(SCC(=O)NC[C@@H](c2cccs2)N2CCOCC2)c(C)cc1Br 12882772 LPNKPPQWXHGWMO-KRWDZBQOSA-N 469.470 4.409 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 12981831 MUTKZXINOJMIGQ-OAHLLOKOSA-N 498.432 4.267 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccccc1 13108504 NPYYLVQEKPIILW-INIZCTEOSA-N 485.993 4.334 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)N4CCc5ccccc5C4)n12)CC[C@H](C)C3 13499722 TZUMYKFMIYTEHN-AWEZNQCLSA-N 463.632 4.449 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1C 13674163 HKLZKMLNHDUTLT-UHFFFAOYSA-N 478.998 4.498 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13679005 IBCPYEHTLKUYFB-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB O=C(NC[C@H](c1ccccc1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14076270 JCNABNSWZWSCMX-XMMPIXPASA-N 467.566 4.193 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14169781 IEDLZBOQULZNMH-HUUCEWRRSA-N 475.665 4.237 0 40 JIAB CCCn1c(-c2ccc(-c3ccc(C(=O)OCC)cc3)o2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1 14358566 QUQIDALRERNKRJ-UHFFFAOYSA-N 498.539 4.448 0 40 JIAB O=C(c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)N(Cc1ccco1)Cc1cccs1 14999651 MNUTXXIXEYRRIK-UHFFFAOYSA-N 462.568 4.497 0 40 JIAB COc1ccc(-c2noc(CCCCCNS(=O)(=O)c3ccccc3Br)n2)cc1 15360587 CGPDKBGQRPRIEA-UHFFFAOYSA-N 480.384 4.199 0 40 JIAB CCc1nnc2c(NCCCN3CCN(c4cc(Cl)ccc4C)CC3)nc3ccccc3n12 16162626 IDMNAOQLDSNKTQ-UHFFFAOYSA-N 464.017 4.426 0 40 JIAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4ccc(OC)c(Cl)c4)c3=O)n2)cc1 17011482 LTNPGKTYBILDKF-UHFFFAOYSA-N 494.935 4.491 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)N[C@@H](C)c1ccc(F)cc1F 18014690 DNMCCTXZZVBRJY-APPDUMDISA-N 465.349 4.452 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)cc12 19941690 HQYXKCCXDYAOQP-HHHXNRCGSA-N 494.574 4.467 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(C)C)cc2)cc1OC 20005325 OARUUHBAMXLXSO-HSZRJFAPSA-N 482.602 4.356 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20006129 JXLONFQVWVFLLE-JOCHJYFZSA-N 472.994 4.439 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1c(C)cccc1C 20006914 BMIUQACMQBILGU-OAQYLSRUSA-N 452.576 4.149 0 40 JIAB O=C1Nc2ccccc2C2=N[C@H](CN3CCN(C(c4ccccc4)c4ccccc4)CC3)CN12 20219135 ZJORPVNIQYHQMS-HSZRJFAPSA-N 451.574 4.070 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21)Nc1ccc(Cl)cc1 20574074 ZLSZTQGKGHCLTM-XMMPIXPASA-N 481.936 4.397 0 40 JIAB O=C(CCn1c(SCC(=O)OCc2ccccc2)nc2ccccc2c1=O)NC1CCCCC1 20643935 NJJFWYPDODEFPW-UHFFFAOYSA-N 479.602 4.071 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccccc1 22429243 JHASCUSIWUVKPF-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(C)cc1 22516572 ZLHNWPDVJQWPJL-FQEVSTJZSA-N 453.004 4.471 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccc(-c4ccccc4)cc3)CC2)c1C 22920477 KLFHHGRNQBQZDY-UHFFFAOYSA-N 456.590 4.165 0 40 JIAB O=C(Cn1cnc2ccccc2c1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 23359751 JCEHBVAZLNNXSL-QFIPXVFZSA-N 477.446 4.197 0 40 JIAB CC(C)CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24147913 KLSJXKJWKOETDA-SANMLTNESA-N 490.600 4.485 0 40 JIAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 24478404 CPFPIUACSSBXIU-CQSZACIVSA-N 461.385 4.473 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NS(=O)(=O)c1ccc(C)cc1Cl 25366646 MJHFKALGCFHYLH-UHFFFAOYSA-N 473.016 4.023 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nnc(N3CCCC3)n2-c2cccc(Cl)c2)s1 26658706 LEUDJPOETZLAOW-UHFFFAOYSA-N 476.027 4.194 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1OC 28049239 RKNGHPAGVRVSIO-UHFFFAOYSA-N 491.635 4.120 0 40 JIAB Cc1cccc(O[C@@H](C)C(=O)N(Cc2cccc3ccccc23)[C@@H]2CCS(=O)(=O)C2)c1C 28228599 FTNYHWKQDZZTAC-NZQKXSOJSA-N 451.588 4.440 0 40 JIAB COc1ccc(CN(C(=O)CSc2nc3ccccc3c(=O)n2Cc2cccnc2)C2CC2)cc1 29619718 RMNUNRQLGUURTR-UHFFFAOYSA-N 486.597 4.132 0 40 JIAB Cc1ccc2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)n2c1 29765894 ZAXLJWGHBOTQDC-LJQANCHMSA-N 480.615 4.411 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 30757930 QJSPKOKJJYSEBH-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)[C@H]2CCCN(c3ncccn3)C2)c2c[nH]c3ccccc23)cc1 32064245 PNXVWYXROOZKPO-URXFXBBRSA-N 468.605 4.189 0 40 JIAB Cc1cc(NC(=O)CCN2c3ccccc3Sc3ccccc32)n([C@@H]2CCS(=O)(=O)C2)n1 32772393 WNLLUIWAKQRRDC-QGZVFWFLSA-N 468.604 4.183 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(-c4cc(=O)[nH]c(C)n4)cc3)cc2)c1 32933240 VTHGBFSZGBIXJT-UHFFFAOYSA-N 488.569 4.415 0 40 JIAB COc1cc(C)c(/C=C2/C(=O)N(c3cccc(Br)c3)C(=S)N=C2O)cc1OC 33764628 BSFJLSHYYJTDOT-OVCLIPMQSA-N 461.337 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2ccccc2)cc1 44857258 PNGFMECNAOTEHU-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 57050758 HHSXDOXFCYXIED-UHFFFAOYSA-N 494.901 4.387 0 40 JIAB CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)n1 57316592 GZMBLUDZVDRKHH-VMPITWQZSA-N 451.339 4.176 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N(C)C3CCCCC3)cc2c1 57594536 PENHHCUUSSRARD-DEOSSOPVSA-N 476.556 4.065 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c1 64590682 ZEADROJSRDFUHM-UHFFFAOYSA-N 465.560 4.095 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3C(C)C)Oc3ccccc32)cc1 64986311 JAPIZLQBJZRBIT-XMMPIXPASA-N 466.559 4.414 0 40 JIAB CCN(C(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)c1cccc(C)c1 67218920 QYAAHEVBKHGCPI-UHFFFAOYSA-N 488.935 4.228 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5c(C)cccc5C)c(=O)n4ccn3n2)cc1 67290709 AOODXAXPEDOODJ-UHFFFAOYSA-N 484.560 4.245 0 40 JIAB CCOC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292881 YTKDFRYFJDBNQF-MKNVGELUSA-N 454.910 4.404 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318104 DYIPRWJMLCKHBC-UHFFFAOYSA-N 467.485 4.069 0 40 JIAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@H]4CCCC[C@H]4OCc4ccccc4)c3)cc21 95945777 HRPPVPLCXCFENS-LADGPHEKSA-N 456.546 4.186 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)s1 100580578 JLPUWJYWFDVOJC-STQMWFEESA-N 487.632 4.121 0 40 JIAB CC[C@H](C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103459963 VXQBLUYFLVLSSJ-DQIAKDEWSA-N 479.374 4.316 0 40 JIAB COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 108104827 KRIPUHBLHFQMND-UHFFFAOYSA-N 495.041 4.040 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CSCc1ccc(Br)cc1 222539543 NRPKKVKQGXXTOQ-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCCCOC(C)C)cc1 222957006 VVBAGZZFMOGRBQ-LJQANCHMSA-N 477.001 4.076 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223288317 ICNRZNBBZZMUFV-SANMLTNESA-N 460.574 4.240 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223367789 IGRGGLZCQANKQR-IBGZPJMESA-N 465.377 4.251 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223566138 RSJUAXJFQUOMQE-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 223713489 CTIONOLMRWRWEX-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1C 223925597 AOLJBYQOGACEEL-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)s1)c1ccc(Cl)cc1 223940561 GYEXZHKCHJRSSV-UHFFFAOYSA-N 477.782 4.229 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 225038330 VENAKIINQVKMRZ-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 225850602 IHDYTZVHGPSOKN-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@]3(CC2)CN(c2ccc(F)cc2)C(=O)O3)c1 257201494 AHXFFWPENGKVLT-SANMLTNESA-N 462.525 4.401 0 40 JIAB CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](N(CCc2c[nH]c3ccccc23)Cc2cccc(F)c2)C1 257206796 BEXMOGHRYALHCC-DNQXCXABSA-N 453.558 4.332 0 40 JIAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4ccc(-c5nn[nH]n5)cc4)CC3)C[C@@H]1C(C)(C)O2 257247940 JBFTXGOAOXCQRD-JTHBVZDNSA-N 489.576 4.047 0 40 JIAB COc1cccc([C@H]2CN(Cc3ccccc3)C(=O)C23CCN(C(=O)CCCc2cn[nH]c2)CC3)c1 257270682 MVFSWWGCFLXFGF-AREMUKBSSA-N 486.616 4.176 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)CCN3CCCCCC3)C[C@H]21 257310760 UGKVWLFSVNVFIQ-DRBLOIPVSA-N 484.637 4.407 0 40 JIAB O=C(CN1CCC(C(=O)O)(c2ccccc2)CC1)Nc1cc(Br)ccc1Br 408546956 PKNFVFDUHDDGAC-UHFFFAOYSA-N 496.199 4.269 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)n2CC)c1 408596200 PVZMJAJTKUPTHB-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cccc(OC)c21 408612763 YQGUIWOOVZVPFY-GFCCVEGCSA-N 477.348 4.194 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)o2)c(OC)c1 408655468 HCLSEZLKVNMWNG-UHFFFAOYSA-N 457.508 4.050 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cccc(C)c4)CC3=O)cc2)cc1 408658351 RADZOUMCAPIJPV-LJQANCHMSA-N 474.513 4.331 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3C)C(=O)[C@H]2C1 408663041 NJPWBYSXRKRLLT-QDSKXPNFSA-N 486.568 4.416 0 40 JIAB O=C(COC(=O)CCCC(=O)Nc1ccccc1Cl)Nc1ccc(Br)cc1 408663133 GLUYXXFEKGJFPA-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2ccc(C)c(C)c2)cc1 408921701 VIKFOSWBUBOXFG-UHFFFAOYSA-N 472.632 4.450 0 40 JIAB O=C(Nc1cccc(Br)c1)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 408977637 WYFIJSCAWAAMCU-UHFFFAOYSA-N 473.286 4.445 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1ccccc1 409021321 BBETXRRGMKZWTB-HYARGMPZSA-N 471.513 4.114 0 40 JIAB CCOC(=O)COc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OC 409353075 GHFFVBVHWLVRRS-JAIQZWGSSA-N 489.933 4.210 0 40 JIAB Cc1cccc(NC(=O)[C@@H]2CCCN(C(=O)c3cccc(C(=O)N(C)c4ccccc4)c3)C2)n1 519103714 AVMOFIJBDWUDOT-JOCHJYFZSA-N 456.546 4.158 0 40 JIAB COc1ccc([C@H](NC(=O)c2cc(=O)c(OCc3ccccc3)cn2C)C(C)C)cc1OC 524732745 YYPNJMMDBSEDBI-RUZDIDTESA-N 450.535 4.109 0 40 JIAB CC(=O)Nc1ccc2occ(Cc3c(O)ccc4cc(-c5ccccn5)c(=O)oc34)c(=O)c2c1 585152435 DPVQMSIMZIEZJM-UHFFFAOYSA-N 454.438 4.216 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O 643556739 PLGTWIRUQOMOBN-GDLZYMKVSA-N 496.623 4.400 0 40 JIAB C/C(CCC(=O)NCCS(=O)(=O)O)=C1\CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C](O)CC[C@]4(C)[C@H]3CC[C@]12C 1560411834 MHYXAAHPXIGLNM-QESZXNSFSA-N 496.690 4.005 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccc(OC)cc2)c1C 871554 KLLJTENDBSMVRU-UHFFFAOYSA-N 468.531 4.430 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)cc3[nH]c2=O)C2CCCCC2)cc1 913695 LJJZGMRQLGTVIA-UHFFFAOYSA-N 468.575 4.147 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 926925 ISOZHHXPNUBONA-UHFFFAOYSA-N 472.593 4.458 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCCC3)cc2c1 927758 VRANOXJUBITWNJ-UHFFFAOYSA-N 476.556 4.370 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nc2sc3c(c2c(=O)n1C)CC(C)(C)OC3 1246872 FIGCDBKDNQQQAB-HNNXBMFYSA-N 471.648 4.076 0 40 JIAB Cc1cc2cc(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1C 1371159 CPDSGCQUEXCNOC-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB COc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1OC 2235193 YUNGQRVXCNLOBY-QGZVFWFLSA-N 469.906 4.373 0 40 JIAB COc1ccc(CN2CN(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2368111 IHIDEZNFPCMGAU-UHFFFAOYSA-N 460.559 4.428 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2427665 WHVRWRDBBBCJOJ-NRFANRHFSA-N 483.586 4.341 0 40 JIAB CCOc1ccccc1CNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Br)n1)(C3)C2 2765960 WVOQAFXMESUOTC-MBWAJUJLSA-N 459.388 4.051 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 3323086 OKGOROYMYWBWLG-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nnc12 3452140 IOCWWOZMOZDNGP-UHFFFAOYSA-N 475.618 4.028 0 40 JIAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)c(OC)c2)c1 4122670 WLAPPXDJPXAJLG-UHFFFAOYSA-N 459.568 4.214 0 40 JIAB CN1CC[C@](O)(c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Br)cc2)C1 5496357 ULBYPYALIPCMAF-HKUYNNGSSA-N 453.174 4.234 0 40 JIAB COc1ccccc1N1CCN(CCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 8398994 QVLZRPLBLMCLNA-UHFFFAOYSA-N 493.607 4.449 0 40 JIAB Cc1c(O)ccc2c(COC(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc(=O)oc12 8749399 ADPNCLWYFJDUBT-QGZVFWFLSA-N 479.432 4.372 0 40 JIAB CCCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)cc1OCC 8845243 ISKSUKHFPVEPIF-VWLOTQADSA-N 465.550 4.206 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)c1 9094845 ZWOILWFEGRXNGQ-QFIPXVFZSA-N 456.951 4.071 0 40 JIAB COc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc(OC)c1OC 9123910 CYDHIXAHGZFDKM-DEOSSOPVSA-N 481.549 4.168 0 40 JIAB COc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c2)cn1 9285853 PFVOSANDEPSNIA-UHFFFAOYSA-N 491.953 4.122 0 40 JIAB COc1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)[C@@H]2CCS(=O)(=O)C2)cc1 9303201 SGBSGQSGKWOMQQ-JOCHJYFZSA-N 480.586 4.059 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1-c1ccccc1 9378760 ZRRNBTSUNNFDSJ-UHFFFAOYSA-N 461.547 4.375 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(F)c3)C2)cc1 9380850 HRXSBIMBZBHHIC-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cccc(OC)c21 9393163 CJEHHUOXRRGKLZ-PGIRIEJUSA-N 473.620 4.036 0 40 JIAB COCCCn1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 9412242 XCKKDXXSOCKUBX-GFCCVEGCSA-N 467.378 4.254 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 9468629 WQLHSALOLICOSR-MRXNPFEDSA-N 497.024 4.377 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)c3c(c2)OCO3)cc1 9502187 KESNCTXGVWROJV-UHFFFAOYSA-N 458.923 4.142 0 40 JIAB C[C@H](CCc1ccco1)NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 9514162 HRKVSBIKVSJXJP-MRXNPFEDSA-N 497.646 4.155 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n2C(C)C)cc1 9643357 SHDOQTPAWPNYMC-UHFFFAOYSA-N 488.013 4.377 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccccc2Cl)o1 9666436 ALPCSABJFRNPPA-UHFFFAOYSA-N 458.927 4.158 0 40 JIAB CC[C@](C)(C(=O)NC1CCCC1)N(C(=O)Cc1cccs1)c1c(C)n(C)n(-c2ccccc2)c1=O 9834851 ORTVLAUCYBTXKW-HHHXNRCGSA-N 494.661 4.349 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)ccc21 9865391 CWWMTAPWCWXYQI-UHFFFAOYSA-N 486.594 4.106 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 9866207 HWNBQGZTPVMZIJ-UHFFFAOYSA-N 495.539 4.154 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@H](C(F)(F)F)C3)cc2)cc1 9931547 VDZCVMQPBGRAAP-INIZCTEOSA-N 456.486 4.301 0 40 JIAB COc1cc(Br)c(CCNC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1OC 9932189 MZWZABAKEAYURK-UHFFFAOYSA-N 462.369 4.287 0 40 JIAB O=C1C(=O)N(CN2N=C(c3cccs3)C[C@@H]2c2ccco2)c2ccc(Br)cc21 9960944 PLWMKXUNDVNQIC-MRXNPFEDSA-N 456.321 4.442 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10366895 ORMKFGSIANUKES-KRWDZBQOSA-N 451.548 4.268 0 40 JIAB CCOCCCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccncc1 11251253 LPMLNLWXUDCDFN-GOSISDBHSA-N 451.596 4.227 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487437 JULDHUSXSNMJBP-SANMLTNESA-N 485.540 4.256 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cc(F)cc(F)c1 12552626 OSFNUHSMTYSLNE-UHFFFAOYSA-N 460.458 4.179 0 40 JIAB O=C(NCc1cn2cc(Cl)ccc2n1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12556867 WVGHWYKSTDHQJB-UHFFFAOYSA-N 481.405 4.136 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)Cc3ccccc3OC)ccc2Cl)cc1 12583260 ORZIPYPDZBGVEV-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3Cl)N(C)C)cc2)cc1 12605064 QIMRCIOJJPASPB-QHCPKHFHSA-N 488.009 4.182 0 40 JIAB C[C@@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12632136 BLYKKFVMVGPKBP-IAGOWNOFSA-N 458.470 4.034 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12729664 GVTIRXCNVMOAQV-DHIUTWEWSA-N 458.002 4.056 0 40 JIAB Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 12765898 YNKBHPIFJYGNLI-UHFFFAOYSA-N 470.616 4.175 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O)c1ccc(-c2ccccc2)cc1 12803165 LNUIUVHOVOEOKR-QGZVFWFLSA-N 475.574 4.050 0 40 JIAB O=C(OCc1cc(=O)oc2cc(O)ccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12813067 XZKUHEFCZDGINR-UHFFFAOYSA-N 491.949 4.074 0 40 JIAB O=C1N[C@H](CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 12915719 MONSUOZKXGRTJX-GGAORHGYSA-N 471.582 4.420 0 40 JIAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)NCc1ccc(-c2nc3ccccc3s2)o1 12919186 HDOQSRUYEQETJE-FYWRMAATSA-N 467.572 4.153 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)C)c1ccsc1 13028858 FJNFUWIECVSJKF-QHCPKHFHSA-N 477.590 4.191 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc3c(c2)OCCO3)c1 13039099 DMGDRMMMLJXZIC-UHFFFAOYSA-N 493.537 4.237 0 40 JIAB C[C@@H]1C[C@@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)C1 13069444 YXJPCDWYTDRVLD-YZSDCBCWSA-N 457.640 4.115 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@H]2OC(=O)c3ccccc32)c1 13100420 SVWPYAYGQSZVNT-HSZRJFAPSA-N 480.542 4.151 0 40 JIAB COc1ccc(OC)c([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)c1 13496271 JSKVPGUKRUYQLQ-SANMLTNESA-N 455.562 4.081 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c(C)c1 13508190 TVBFVMGQBSLLGO-AREMUKBSSA-N 488.588 4.245 0 40 JIAB COCc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2cccc(F)c12 13986315 WMEDAQDCUOLDHJ-UHFFFAOYSA-N 476.595 4.032 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1c1ccc(OC)cc1 14201748 PKLSMFQOAQBJPW-BVAGGSTKSA-N 490.604 4.212 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(F)cc3)nc2s1 15771937 QBAFDVBTAUAKJE-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc2C)cc1 17605302 OLIKXRRLMHGBBR-UHFFFAOYSA-N 463.559 4.483 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1c[nH]c(=S)n1-c1ccccc1 17862982 HHRDGFDPDKUBGP-UHFFFAOYSA-N 459.369 4.317 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2c3ccccc3Oc3ccccc32)cc1 18206144 OABTZIBITOSKBP-UHFFFAOYSA-N 450.560 4.271 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1 20043446 KKFMLQFPUFGPDR-UHFFFAOYSA-N 458.624 4.152 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCCC1 20047006 FURLRNLSBPMKKW-RUZDIDTESA-N 464.587 4.308 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(C)cc3)C2)s1 20367564 DOKDAHAPYWXVEA-AWEZNQCLSA-N 499.980 4.240 0 40 JIAB CCOC(=O)c1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)ccc1Cl 20460165 JLOKNRIWNFXHJJ-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 21600800 NOXDDMRGXKFFQV-DZZUKKPASA-N 482.430 4.450 0 40 JIAB CC[C@@H](c1nc2c3c(C)c(C)n(-c4cccc(OC)c4)c3ncn2n1)N1C(=O)c2ccccc2C1=O 21801310 HNJRHINPALUKFE-NRFANRHFSA-N 480.528 4.441 0 40 JIAB COc1cc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnc(N)s2)ccc1OC(F)F 22140227 IDWFSLGJZJPCCZ-GFCCVEGCSA-N 497.574 4.262 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2ccc(SC)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697778 WYQDXLFAQWYMAL-AREMUKBSSA-N 497.636 4.281 0 40 JIAB O=C(CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1)Nc1ccc(Cl)cc1F 22917175 YHWQVHMEUGYIQK-UHFFFAOYSA-N 486.897 4.083 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)C1 23125793 SMAWHOYUMMRRSM-KRWDZBQOSA-N 473.982 4.037 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2 23153891 GQYADIDRQJUIBY-NRFANRHFSA-N 478.570 4.262 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(OC[C@@H]2CCCO2)cc1 24836205 GKTALORJIOOXIA-FQEVSTJZSA-N 470.522 4.437 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)ccc1OCC(C)C 25669183 OMLBHGCBZJPCRO-UHFFFAOYSA-N 483.609 4.046 0 40 JIAB C[C@@H](c1nnc(SCC(=O)NCCOc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1)N(C)C 27493157 CICVVBIHFUQNEF-HNNXBMFYSA-N 494.448 4.484 0 40 JIAB COc1cc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc(Cl)c1OC 32691282 ZQMIZHICELKTEQ-BQYQJAHWSA-N 456.907 4.336 0 40 JIAB CSc1ccc2cc(COC(=O)C3CCN(c4ccc(C(N)=O)cn4)CC3)c(Cl)nc2c1 32873904 CELPMNVIGKZUBZ-UHFFFAOYSA-N 470.982 4.064 0 40 JIAB COC(=O)c1ccoc1COC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2c1cnn2C(C)C 32894906 ICOZPSAHAAVGCK-UHFFFAOYSA-N 477.473 4.187 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2sc(=S)n3c2nc(O)c2ccc(C(=O)OC)cc23)cc1 33251394 JEOGFFXLLAPSKG-UHFFFAOYSA-N 483.527 4.200 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 33937226 QWOQBMSGBFZEMH-LADGPHEKSA-N 480.613 4.017 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)C1 40012691 XKQWVANXGFHRTR-QGZVFWFLSA-N 481.524 4.215 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1 44839816 CELLRBDBRWBBSV-UHFFFAOYSA-N 467.447 4.063 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)cc1S(=O)(=O)N1CCCCC1 44904963 YLFCLOYSUUKNQO-IBGZPJMESA-N 460.596 4.201 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccsc3c2=O)c1 57487461 VFUWKXJGPCNHQC-UHFFFAOYSA-N 465.556 4.258 0 40 JIAB C[C@H](NC(=O)C(=O)N[C@@H](C)c1ccc(Br)cc1)c1ccc(Br)cc1 59461448 ZKGFRXVICAGODI-RYUDHWBXSA-N 454.162 4.266 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3OC)nc2O)cc1 64591965 LITZHPTWYLKSST-UHFFFAOYSA-N 487.603 4.097 0 40 JIAB C[C@@]1(c2cccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)c2)NC(=O)NC1=O 71937886 BUJQNLJINZERLJ-SANMLTNESA-N 454.461 4.348 0 40 JIAB O=C(c1cnc2ccc(F)cc2c1N1CCN(c2ccc(F)cc2)CC1)N1CCSCC1 72328421 ISAQUVOSOKFERU-UHFFFAOYSA-N 454.546 4.029 0 40 JIAB COc1ccccc1Cn1cc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c2ccccc2c1=O 79190518 XBXSCSYBOVTDTK-NBGIEHNGSA-N 459.590 4.053 0 40 JIAB biogenic O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1 101892256 CFJLLUBQRAAABF-KILAXVPQSA-N 494.455 4.220 0 40 JIAB Cc1cc(I)ccc1/N=C/c1cc(/N=N/c2nonc2N)c(O)cc1O 108193876 ZADUAXBIJHVZCX-SMAJWBBGSA-N 464.223 4.142 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)Cc2ccc(OC)cc2)n1CC 108233790 AOFDKUHVPUYAPJ-QGZVFWFLSA-N 481.622 4.020 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC(C)(C)C)c2cccc(Cl)c2)cc1 113937919 XPGHXGJPBCTLNJ-UHFFFAOYSA-N 471.044 4.192 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2 222964463 LHIMUSAVLWHWLT-GOSISDBHSA-N 458.599 4.124 0 40 JIAB CCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccccc3)Oc3ccccc32)cc1Cl 223009900 QYVSQABVSBFTLK-QHCPKHFHSA-N 486.977 4.011 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2F)cc1 223590935 WLHXBVPOSBPWRM-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223671020 JGSOGJYPGGSOOC-LEWJYISDSA-N 485.949 4.229 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 223961209 POUAQSHJQVPFOH-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)S(C)(=O)=O)c1 224068695 KWWXESNHSNIQOB-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)c1 224658634 QXYDXNYFSRMXJA-UHFFFAOYSA-N 454.567 4.381 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)c1cc(C)ccc1C 224789959 GLDIBIBHLCKPOB-HXUWFJFHSA-N 458.624 4.297 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccccc2)c(C)c1 225023701 KVJIYRBIDNUBDA-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 225404983 CAYVMWYHAXPLEN-KRWDZBQOSA-N 463.965 4.397 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225521622 XWCPKHFCZJECCP-RPBOFIJWSA-N 468.586 4.269 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225561128 HOGSRQFGAPZDSW-MHZLTWQESA-N 491.591 4.495 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(OC)cc1 225596175 PTJFRILEHBQIOC-DEOSSOPVSA-N 466.965 4.114 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1)c1ccc(OC)c(C)c1 225836011 SMPQUHJXRKMKEG-NRFANRHFSA-N 460.596 4.068 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)s1 225869912 KCAPYAHJNVJBCD-UHFFFAOYSA-N 487.788 4.316 0 40 JIAB COc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1 225976262 QRFGAASGINCJKE-UHFFFAOYSA-N 470.599 4.364 0 40 JIAB C[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012890 QNWTUIZUZYBKSW-OAHLLOKOSA-N 495.634 4.012 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014953 DVJIAJTVTFEQHP-MOPGFXCFSA-N 496.681 4.350 0 40 JIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O 256027809 CWRUSNWTDBNMSG-RDTXWAMCSA-N 472.563 4.170 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@@](C)(c4nc(C)cc(N(C)C)n4)C3)CCOCC2)c1 257208353 BLVPUVQBMUWQEN-AREMUKBSSA-N 450.627 4.096 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CC[C@@]3(C2)CN(c2cccc(Cl)c2)C(=O)O3)cn1 257230864 GEFRXIJXEHCJIF-XMMPIXPASA-N 464.909 4.472 0 40 JIAB O=C(c1c[nH]nc1[C@@H]1CCN(C(=O)C2(c3ccccc3)CCCC2)C1)N1CCc2ccccc2C1 257253586 JZMBZJYNZZCMCN-HSZRJFAPSA-N 468.601 4.436 0 40 JIAB CC(C)(NC(=O)c1ccccc1)C(=O)N1CCC[C@@H]1c1nc(N)ncc1-c1ccc(Cl)cc1 257286554 PLZSQADBDNDSIM-HXUWFJFHSA-N 463.969 4.251 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@H](c2ncc(Cc3ccc(Cl)cc3)o2)C1 257288546 PUPNEXJTBXGJAI-LJQANCHMSA-N 462.937 4.035 0 40 JIAB O=C(CCC[C@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)C1CCCCC1)Nc1nccs1 257333947 YDUKRKPQJSINOO-FCHUYYIVSA-N 454.640 4.449 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(F)cc1 408590670 KHVAXABAOLPRCV-UHFFFAOYSA-N 464.465 4.255 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408592234 KTNTUNFSBZOZNK-UHFFFAOYSA-N 450.866 4.063 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 408643086 FMOWUKODLMZCBC-CALCHBBNSA-N 459.329 4.409 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1C 408674631 DEXOEQHODUOJQO-UHFFFAOYSA-N 468.575 4.116 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)NC1CCCCC1 408675843 LEIJLJFLPUKDCS-UHFFFAOYSA-N 467.385 4.321 0 40 JIAB CSCC[C@@H](C(=O)N1CCCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 408678461 FOOQKOVQRHEPSH-FBQJVNEBSA-N 488.653 4.403 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCC1 408702015 JLBSNKNXVISGNF-UHFFFAOYSA-N 469.607 4.048 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccc(F)cc2)cc1OC 408702856 INZBUOKSQQDQRH-KRWDZBQOSA-N 466.509 4.221 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3cc(C)ccc3C)c(=O)n2[C@H]1c1ccc(Cl)cc1 408878889 DHMYNPSNEBFJGT-WLJFKGHSSA-N 482.005 4.090 0 40 JIAB COC(=O)CNC(=O)c1cnc(N2CCC[C@@H]2c2ccc(Cl)cc2)nc1CCc1ccccc1C 585266361 SGZHHHCSCWSNPI-XMMPIXPASA-N 493.007 4.468 0 40 JIAB Cc1nn(C)c(C)c1CN1CCC(N2C(=O)NCCc3ccccc3[C@@H]2c2ccccc2)CC1 1615529234 GQSZIKOGJJSSJL-MHZLTWQESA-N 457.622 4.359 0 40 JIAB O=C1CN2CCN(C(=O)Nc3ccc(F)cc3)C[C@H]2COc2ccc(-c3ccccc3)cc2N1 1772594808 YOZIBQRXHZORGB-QFIPXVFZSA-N 460.509 4.042 0 40 JIAB Cc1ccccc1NC(=O)c1cc(I)ccc1NC(=O)c1cccnc1 644225 DBEWUEWGHRTACW-UHFFFAOYSA-N 457.271 4.499 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1OC 866069 MEFSUWZHYRIRCN-CRAIPNDOSA-N 450.417 4.084 0 40 JIAB COc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)Nc3ccccc3)c(=O)[nH]c2c1 880414 VYEORRKNRJVUQM-UHFFFAOYSA-N 457.486 4.500 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372941 GUQZSRHXDSTKDD-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc(C)c1C 1891283 HUGHUCGTHAXGPM-UHFFFAOYSA-N 467.576 4.401 0 40 JIAB O=c1[nH]c2nc(SCc3ccc(Br)cc3)ncc2c(=O)n1-c1ccc(Cl)cc1 2365621 WVSCKRXZPMDVQR-UHFFFAOYSA-N 475.755 4.177 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc(F)cc2)c2ccccc23)c1 2691521 YUKXWXKEADSBPA-UHFFFAOYSA-N 461.522 4.478 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)CC1 2723423 LRDYJOKKCJHRIN-UHFFFAOYSA-N 460.943 4.063 0 40 JIAB COc1cc(NC(=O)COC(=O)c2ccccc2SCc2c(C)noc2C)cc(OC)c1 3477672 WWHKMNJFUKHJHO-UHFFFAOYSA-N 456.520 4.396 0 40 JIAB Nn1c(SCc2cc(=O)oc3cc4c(cc23)CCC4)nnc1-c1ccc(OC(F)F)cc1 3533927 WXWJPRHJTKBEBD-UHFFFAOYSA-N 456.474 4.148 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccc(OC)cc1 6078209 WMKYLTKGNJTMTM-UHFFFAOYSA-N 496.633 4.196 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccc(C)cc1 6078301 VHDNPTHACOZFSI-UHFFFAOYSA-N 482.650 4.395 0 40 JIAB COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2)sc2c1[C@H](C(=O)OC)CC2 6162310 LTTMFCVOKIJSHY-CQSZACIVSA-N 451.928 4.189 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 8670193 LETDXSFPDQQEST-KFVVBQDRSA-N 483.351 4.349 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c1 8758982 FALCOAUYMYELGS-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCOC[C@@H]32)C(=O)N1c1ccccc1 8773704 LNLZHILTCZENHP-HSZRJFAPSA-N 487.943 4.288 0 40 JIAB CC(C)C[C@@H](C(=O)N(C)Cc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789562 SZBMAHJQIANFKW-FIPFOOKPSA-N 472.589 4.277 0 40 JIAB biogenic O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 8899088 SMLDLMXYYVDDCF-UHFFFAOYSA-N 466.559 4.071 0 40 JIAB COc1ccccc1N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cc(OC)c(OC)c(OC)c1 9045103 VIYLNXKJCPOXOB-UHFFFAOYSA-N 474.513 4.410 0 40 JIAB COC(=O)CCCn1c(C)cc(C(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)c1C 9124794 ZKJLDBOZVGVROS-UHFFFAOYSA-N 463.559 4.379 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238411 RVEQQJUXRMLQGO-SFTDATJTSA-N 461.522 4.491 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cc(C)ccc2C)cc1 9381083 VFSMGHYAQHUUEI-UHFFFAOYSA-N 459.637 4.079 0 40 JIAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC(C(=O)NC2CCCCC2)CC1 9449008 QKZNRTNMKFFHEZ-QHCPKHFHSA-N 469.626 4.036 0 40 JIAB CCCN(C(=O)c1cccc(Oc2ccccc2)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9462683 SXOBVOHMTLEMJF-UHFFFAOYSA-N 470.529 4.016 0 40 JIAB CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O)c1nc2ccccc2[nH]1 9493871 ONOCDLRAGDPDJY-NRFANRHFSA-N 464.591 4.429 0 40 JIAB NC(=O)c1c(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)sc2c1CCCC2 9509902 HTZGZCXWBPWBRE-UHFFFAOYSA-N 495.626 4.120 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCS[C@H]1c1ccccc1F 9580585 UWUQNKVCQGNAHW-RPLLCQBOSA-N 489.572 4.090 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCS(=O)(=O)c3ccc(C)cc3)ccc21 9716747 AUIVBEAYDMYQQS-UHFFFAOYSA-N 478.570 4.469 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCN(C(=O)c4cccs4)CC3)ccc2c(=O)c1-c1ccccc1 9723416 CEVDNACXPLINRP-UHFFFAOYSA-N 488.565 4.193 0 40 JIAB CCOc1ccc2nc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)sc2c1 9829676 ZKXLPBAWOQKQEV-UHFFFAOYSA-N 496.614 4.187 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccccc1CN(C)C 9917495 TYRRERYQQDBPFZ-UHFFFAOYSA-N 458.484 4.069 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)c3ccc(OC)cc3)n2)cc1 9948475 OQSDQNYXDKZYTH-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB CC(=O)N(c1nc(/C=C/C(=O)N(C)Cc2ccccc2N2CCOCC2)cs1)c1ccccc1F 9950903 CGRTXKICRIPSJH-VAWYXSNFSA-N 494.592 4.475 0 40 JIAB CCOc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2c1 10186884 XZNFUOIDSMPZBT-UHFFFAOYSA-N 486.040 4.449 0 40 JIAB CCOc1ccc(Oc2ccc(Cl)cc2NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 11360086 OAUZNCZZMKDLEV-UHFFFAOYSA-N 486.933 4.314 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11610375 IRGQRWZJIVILQA-INIZCTEOSA-N 488.201 4.003 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 12541876 SNTSRIRAGLSZEA-UHFFFAOYSA-N 497.569 4.470 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc3ccccc3oc2=O)c1 12783117 PKFCLGVIGCRIFI-UHFFFAOYSA-N 478.526 4.269 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)N(C)Cc2c(Cl)nc3sccn23)[C@@H]1c1ccc(OC)cc1 12791561 XQWWBEAVMXNODR-XLIONFOSSA-N 475.014 4.406 0 40 JIAB Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3N2)cc1 12845024 RHGLGVYKKHGCGU-FCHUYYIVSA-N 495.530 4.279 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)CC1 12916661 PJVCFAYXHXLPHI-LJQANCHMSA-N 488.635 4.056 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)c(C)c1 13032035 SIFOWSRMMADBSR-UHFFFAOYSA-N 456.637 4.088 0 40 JIAB CCC(CC)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 13132182 GSLMJBGEJPBLFV-ZEQKJWHPSA-N 482.577 4.036 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(NC(C)=O)cc3)cs2)c1 13137216 MKYOJXRTCPXNCG-UHFFFAOYSA-N 472.592 4.051 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1cccs1 13506268 VDWUGKPQYCLQJK-DEOSSOPVSA-N 479.577 4.450 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1C 13506314 DEQGDOSKUQDQLM-VWLOTQADSA-N 490.629 4.323 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 13562545 XVFWHWOEIUKHEQ-HDICACEKSA-N 466.607 4.280 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(C)cc2)cc1OC 13669948 STRSOHPMLMHWBU-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 13671117 ZWZDFHHXKVOKSY-ZDUSSCGKSA-N 473.378 4.272 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCOc3cccc(Cl)c3)C2=O)cc1 14085569 FPXLPITXOPLZFL-UHFFFAOYSA-N 466.921 4.232 0 40 JIAB COc1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(Cl)cc3)no2)cc1 15675868 IMOUEUVXXDTWML-IBGZPJMESA-N 450.886 4.453 0 40 JIAB biogenic,in-vitro Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@]23C(=O)Nc2ccccc23)cc1 15959154 PICJIFBNVOJSFY-ABCBPOOCSA-N 477.564 4.318 0 40 JIAB biogenic CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc4ccccc34)co2)s1 16047749 JXYDOVPVMCSAKI-UHFFFAOYSA-N 453.501 4.114 0 40 JIAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992839 CEMXAHOXALCLQU-DKZVUGQWSA-N 496.633 4.083 0 40 JIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccc3O)c3cc(Br)ccc32)cc1 17086663 JMMSSIQXOYPING-XMMPIXPASA-N 466.331 4.471 0 40 JIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1cc2ccccc2oc1=O 17201121 NUWYWXVIANMUHC-UHFFFAOYSA-N 478.501 4.326 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1 17248015 DUUHLSZXNKARJE-UHFFFAOYSA-N 452.467 4.085 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1Cl 20458695 IDNUPSOKBOBRRQ-UHFFFAOYSA-N 494.997 4.342 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 20493324 NZJXLYDHVKMACS-GOSISDBHSA-N 473.378 4.353 0 40 JIAB CCC[C@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)c(Cl)c3)N2C1=O 21643747 MCBVIGJJKUPCKO-QGZVFWFLSA-N 456.955 4.479 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1 21657164 FEDUOBHNYJTZTM-UHFFFAOYSA-N 469.998 4.196 0 40 JIAB C[C@@H](OC(=O)C[C@@H](NC(N)=O)c1ccccc1Cl)C(=O)Nc1ccc(OC(F)F)c(Cl)c1 22108998 QEGARMBREXOKIN-MEBBXXQBSA-N 490.290 4.265 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22430286 UJRASFMFMDLEHB-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 22609391 ZHYGYSNRPRIYOQ-HXUWFJFHSA-N 485.997 4.079 0 40 JIAB Cc1nc(COc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)no1 23076218 BMRMDMCAMRVNBP-UHFFFAOYSA-N 478.530 4.034 0 40 JIAB CCOc1ccccc1NC(=O)Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O 23126140 GRYROAOXWRFZHV-UHFFFAOYSA-N 450.882 4.256 0 40 JIAB CCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)cc2)nc2ccc(C(F)(F)F)cc21 23883240 KHBYQRXVLVVRBO-UHFFFAOYSA-N 468.476 4.451 0 40 JIAB Cc1ccc([C@@H](CN2CCOCC2)NC(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)cc1 23983977 UWVNVRDKIURNIP-HHHXNRCGSA-N 481.600 4.105 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSc3ccc(Cl)cc3)CC2)cc1 24609210 HFPAGGMPQJESCU-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1OC 25611735 PKPCUKYJAZIJGZ-QFIPXVFZSA-N 472.607 4.246 0 40 JIAB CCc1ccccc1-n1cnnc1SCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 25947743 OJCGCYMDZSYGLN-UHFFFAOYSA-N 489.567 4.285 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cc(-c4ccco4)nn3-c3ccccc3)CC2)c(F)c1 25994881 QIWQQZGHJFNBBZ-UHFFFAOYSA-N 458.493 4.436 0 40 JIAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccccc2Cl)cc1 26963149 RJNFSJARLJCMDI-UHFFFAOYSA-N 455.894 4.140 0 40 JIAB Cc1ccccc1-c1noc(CN2CCN(C(=O)c3ccc(NC(=O)c4cccs4)cc3)CC2)n1 29834068 ZSNUQOHAOWVIMD-UHFFFAOYSA-N 487.585 4.317 0 40 JIAB CCOc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 30871046 UCRCZQKWDLLMKN-GOSISDBHSA-N 485.433 4.250 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 32747472 VVHZAUIGSSUZPA-DHZHZOJOSA-N 481.662 4.111 0 40 JIAB CC(C)c1nn(CN2CCC(C(=O)Nc3ccc(Br)cn3)CC2)c(=S)n1C1CC1 40149079 HMZLQRHVGUZGEM-UHFFFAOYSA-N 479.448 4.338 0 40 JIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CC[C@@H](c2cc3nc(C)cc(C(F)(F)F)n3n2)C1 57774753 ZPIWNYCNHYHYGV-DNVCBOLYSA-N 462.472 4.239 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCC(=O)c2ccccc2)nc2cc(Cl)ccc2c1=O 62613818 IKSLAHKOSOVQAE-UHFFFAOYSA-N 493.972 4.139 0 40 JIAB CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccc(OCc2ccccc2)cn1 65734764 LGGXYHHMXZGCQF-QFIPXVFZSA-N 463.559 4.070 0 40 JIAB in-vitro CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 67286987 CLSGAXMQXVCEQK-VWLOTQADSA-N 494.661 4.019 0 40 JIAB Cc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1C 67292043 SVNGQSVQSJFHDH-UHFFFAOYSA-N 467.525 4.408 0 40 JIAB COc1cc(Cl)c(OC)c(N2CN=C3S[C@H](CC(=O)Nc4ccc(C)c(C)c4)C(=O)N3C2)c1 72333647 BXBDLPGJWFREDI-LJQANCHMSA-N 488.997 4.038 0 40 JIAB O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Oc1cc2ccccc2cc1C(=O)NCc1ccccc1 103045324 ZGNKMJINLIWWHM-DHIUTWEWSA-N 484.552 4.241 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2ccc(F)cc2)cc1 113937112 FLYOPGSDKRZUAJ-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCc4cc(Br)ccc43)C2)c(C)c1 222563363 PDAMFZLZVVWISW-LJQANCHMSA-N 491.451 4.364 0 40 JIAB CC(C)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222939256 ANOFVVNTUUXHJH-NHCUHLMSSA-N 465.531 4.367 0 40 JIAB COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N(Cc2ccc(F)cc2)C(C)=O)cc1OC 223190755 YVGNBWTXFIVSRR-VWLOTQADSA-N 478.564 4.162 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCCOc3cccc4ccccc34)c2)CC1 223560410 DIVDZVQUYBTZKW-UHFFFAOYSA-N 452.576 4.069 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223564917 JRCJAVBQPVHXFI-OAQYLSRUSA-N 491.009 4.242 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 224061935 LAQMTXNFLHVESJ-UHFFFAOYSA-N 496.629 4.319 0 40 JIAB Cc1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 224196554 ZOHFLIHZOHUYCR-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 224231419 QQCORTNIEQKEHG-MHZLTWQESA-N 499.592 4.409 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C)S(C)(=O)=O)c(C)c1 224768537 JVUYEWWMLRBFHH-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1cc(Cl)c(Cl)cc1Cl 224931575 MARNGGQBXFOOPS-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 224946135 UKAGQAJUIUHIAG-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB Cc1cc(N(CC(=O)Nc2ccc(N3CCCCC3)cc2)S(C)(=O)=O)ccc1Br 224952158 VQMHVQKYLCQZCW-UHFFFAOYSA-N 480.428 4.153 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)s1 225090517 KKAOFXOAPNREPM-UHFFFAOYSA-N 489.859 4.405 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1 225181023 NNPOCQVQYZZMGR-UHFFFAOYSA-N 450.973 4.043 0 40 JIAB O=C(Nc1ccc2sncc2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 226082875 HWCBMFYADREGJL-CYBMUJFWSA-N 480.409 4.098 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2ccccc2)CCO1)N1CCCCC1 257200938 AFKCSIVXROLJBI-VWLOTQADSA-N 456.970 4.033 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)C[C@@H](Cc3ccccc3)N(C)C4=O)CCOCC2)c1 257246379 ITXCLNUMFQFKFY-AREMUKBSSA-N 474.645 4.434 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@H](c3n[nH]cc3-c3ccc(F)cc3)C2)n1 257259525 KYTHSRIJKNVRMS-SFHVURJKSA-N 472.524 4.221 0 40 JIAB CN1CCN(C(=O)C[C@]2(COc3ccccc3)CCCN(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1 257324532 WPDOTZQATDGSGY-SSEXGKCCSA-N 491.676 4.450 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCN(C)C[C@@H](Cc3cnc4ccccc4c3)C2)cn1 257325853 WUSVCIRXQSILGF-JOCHJYFZSA-N 467.573 4.372 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccccc2Sc2ccccc2)cc1C 408561415 SFFDQHXIXCLWAE-QGZVFWFLSA-N 456.589 4.460 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2Cl)cc1 408635634 GFICWZDEDLVSLL-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408654406 QKMSASQBVGIIKX-IWMITWMQSA-N 468.937 4.010 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408657778 JBGHQEDRTKLOBW-UGEPKQRXSA-N 486.568 4.272 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccccc2OC)cc1OC 408693212 MYZKYFQJZRGGAM-SFHVURJKSA-N 478.545 4.091 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(F)cccc2F)CC1 408701425 XTKXTVIUCRZLIN-UHFFFAOYSA-N 452.523 4.136 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(Br)cc2)cc1 409059769 ODODMJVCSBULKH-UHFFFAOYSA-N 479.440 4.397 0 40 JIAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@H]1c1ccc(Cl)cc1 409093195 ZCSDOTPIJVETCU-YMFQVDJJSA-N 486.062 4.127 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 409142326 KTHVZORSEXHXRK-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)COc2ccc(C(C)C)cc2)n1CC 409163728 XACXBWPJIREJEQ-UHFFFAOYSA-N 495.649 4.410 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 409194067 NAKUXIJEIUJKRD-FDFHNCONSA-N 495.362 4.188 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1 409313480 BULOZGUWPZIYRQ-UHFFFAOYSA-N 489.391 4.287 0 40 JIAB Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)c(C)c1 409374741 YEINBFZUQCKSTP-ZSOIEALJSA-N 496.326 4.484 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C)cc1C 409410768 POQDBHBXPYUWJF-UHFFFAOYSA-N 452.532 4.436 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3ccccc3CN3CCCC3)CC2)C[C@@H]1Cc1cccc(F)c1 585262148 PNTVDFIRINXMDR-DEOSSOPVSA-N 463.597 4.117 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(C(=O)Nc2ccc3nc(N4CCOCC4)[nH]c3c2)cc1 642615199 SRJVGHIHJFNKFO-UHFFFAOYSA-N 456.506 4.296 0 40 JIAB COc1ccc(NC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891079 OXQKZQXWYQLUCR-UHFFFAOYSA-N 477.542 4.300 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1 1376329 IHVKTXBEBMRMLX-SANMLTNESA-N 499.596 4.481 0 40 JIAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)N23)cc1 2148194 RJRCPAIETVVTHE-RSXGOPAZSA-N 479.536 4.476 0 40 JIAB biogenic COc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccc(C)cc4)c4ccccc34)CC2)cc1 2418510 XOESIHXJXGAJKJ-UHFFFAOYSA-N 468.557 4.341 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C 2650643 ZZFBSSOOCWZACE-QGZVFWFLSA-N 468.506 4.420 0 40 JIAB CCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)cc12 3177408 OTKKTLHIUSNYSQ-UHFFFAOYSA-N 459.520 4.168 0 40 JIAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc32)c(C)c1 3314791 WFULAGLLWRNOTL-UHFFFAOYSA-N 478.570 4.159 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc3cccnc23)S(=O)(=O)c2ccccc2)cc1 3330990 LQTFRDTYBRZTSH-UHFFFAOYSA-N 474.542 4.027 0 40 JIAB CCOC(=O)CC(=O)CSc1nc2scc(-c3ccco3)c2c(=O)n1-c1ccccc1 3351546 SGPLQYVDNIMKMC-UHFFFAOYSA-N 454.529 4.322 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c1 3450612 IDIARKGFSLSYCC-XVNBXDOJSA-N 462.738 4.245 0 40 JIAB CCCN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccc(F)c(F)c1F 3584907 AUBKMDOKKMEWNB-UHFFFAOYSA-N 458.278 4.156 0 40 JIAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccccc3OC)[C@@H](CC)C2)c1 5414912 JPBNHWRSFJAXFB-PMACEKPBSA-N 481.593 4.458 0 40 JIAB biogenic,in-vitro CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1/C=C/c1ccccc1 8398742 PFKFGWQZMFKZPT-JKNVTQNWSA-N 456.567 4.129 0 40 JIAB C[C@]12C(=O)N(C[C@H]3CCCO3)CC(=O)N1C[C@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8789063 XYXJTNSYGYMHIB-DZTNWFRXSA-N 463.965 4.032 0 40 JIAB biogenic CCOc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(OC)cc2)n1 8851517 AQLJWGCKWWXYLZ-UHFFFAOYSA-N 457.577 4.462 0 40 JIAB CC[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc(C)cc1C 9095873 NLSJFJBCYZCSBF-HXUWFJFHSA-N 469.586 4.053 0 40 JIAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(N4CCCCC4)cc3)C2=O)cc1 9157775 ANRZQXOIUFCHHA-HHHXNRCGSA-N 462.594 4.380 0 40 JIAB O=C(COc1ccccc1C(=O)OCN1C(=O)c2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1 9283812 AKOXTDJUTOWHQC-UHFFFAOYSA-N 498.413 4.133 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2C)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328855 QXFXLGIOJQSONY-OAQYLSRUSA-N 479.606 4.325 0 40 JIAB CCCn1c(CCC(=O)Nc2cccc3ncccc23)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9366919 RBSSADGBJGLYPJ-UHFFFAOYSA-N 491.617 4.350 0 40 JIAB COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1NS(=O)(=O)c1ccc(F)cc1 9367512 QSRYYQZEGBTCRE-UHFFFAOYSA-N 492.912 4.312 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(OC(=O)c3ccccc3)cc2)n2ncnc2N1 9368926 DSVVOXJBBJIZOF-QHCPKHFHSA-N 451.486 4.425 0 40 JIAB Cc1cccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 9379101 XDIIZATXKPQGQJ-UHFFFAOYSA-N 492.626 4.468 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)n1 9431782 AIZHCJGHDJQVRM-CYBMUJFWSA-N 455.005 4.057 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1 9459983 WBVMQNQMYFNWKH-UHFFFAOYSA-N 454.577 4.129 0 40 JIAB Cc1c(C(=O)OCC(=O)N2CCNC2=O)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 9469939 SDFWXEFDHUYLGA-UHFFFAOYSA-N 469.466 4.061 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 9587088 UVUOQIALXOVZIT-UHFFFAOYSA-N 470.513 4.460 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 9638021 RJCGSQQSTYEZMB-QHCPKHFHSA-N 498.543 4.294 0 40 JIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 9645859 UHXVPCYRCPDATE-UHFFFAOYSA-N 470.616 4.329 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(NC4CC4)s3)cc2)cc1 9671711 KZDQSUWWQGNZOY-UHFFFAOYSA-N 455.565 4.104 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2cc3ccccc3o2)cc1 9778801 NHMNEDZPKSFLGS-HHHXNRCGSA-N 467.481 4.268 0 40 JIAB C[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10898389 LFGROHABAAXEJZ-JIIJFUIFSA-N 476.982 4.098 0 40 JIAB CCOC(=O)c1ccc(OC[C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccco2)cc1 11726291 FMBJEOUIBWFREX-OAQYLSRUSA-N 465.502 4.292 0 40 JIAB CCCCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914036 CVDMJVCVCOPCHF-INIZCTEOSA-N 470.385 4.051 0 40 JIAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)Nc1ccc2c(c1)OCCO2 12388898 SMBMHHNULUYXJH-UHFFFAOYSA-N 468.941 4.079 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)cc1 12521023 CMHNKTKIMTXUMI-HSZRJFAPSA-N 467.591 4.346 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)NCCc2ccc(Cl)cc2Cl)c1 12567033 HYLVPUNYDGIVNE-UHFFFAOYSA-N 484.449 4.207 0 40 JIAB O=C1O[C@H](N2C(=O)CC[C@H]2C(=O)Nc2ccc(Br)cc2Br)c2ccccc21 12662103 ZIQVPSVTTNHPTH-YJBOKZPZSA-N 494.139 4.010 0 40 JIAB biogenic Cc1ccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(C)c1 12743806 ZTFFUOVGXIKAIQ-TZIWHRDSSA-N 483.659 4.282 0 40 JIAB COCCn1c(S[C@H](C)C(=O)NC[C@H](C)c2ccccc2)nc2sc(C)c(C)c2c1=O 12752799 AGAAXBBSDWTPOX-WMLDXEAASA-N 459.637 4.122 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@H](c1cccs1)N1CCC(C)CC1 12759194 PEMSZZJZTYRATN-GOSISDBHSA-N 494.587 4.343 0 40 JIAB COc1ccccc1N(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1cccs1 12802224 HCALNSASAABQSP-UHFFFAOYSA-N 470.572 4.028 0 40 JIAB O=C(c1cc(-c2ccccc2)on1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12818046 ZQZQYLMSELTBFB-UHFFFAOYSA-N 499.898 4.161 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CN2CCc3sccc3[C@H]2c2cccs2)c1C 12993889 XBQVSLONXXHKOL-QHCPKHFHSA-N 489.688 4.263 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c1 13022197 BTUXGCHWUDJESW-BUHFOSPRSA-N 481.556 4.112 0 40 JIAB CN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)Cc1ccc(Cl)c(Cl)c1 13062766 HNVKQVVEXJVCBX-UHFFFAOYSA-N 470.422 4.239 0 40 JIAB CC(C)(C)CC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083593 RRYHLGLFHWFMSP-CYBMUJFWSA-N 477.396 4.424 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495453 ODNOZADXVRXTOZ-UNMCSNQZSA-N 452.603 4.100 0 40 JIAB COc1ccccc1[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2cccc(C)c2C)CC1 13505330 TZDJVWSPZDJVRK-VWLOTQADSA-N 474.634 4.320 0 40 JIAB Cc1ccccc1C(=O)N/C(=C/c1ccc(-c2cccnc2Cl)o1)C(=O)NCCCn1ccnc1 13563414 RDOZFGOBGLLPGZ-CJLVFECKSA-N 489.963 4.477 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CCSC)C(=O)N[C@H]1CCCc3ccccc31)CC2 13629852 PKIKNWRPYIGDSH-GOTSBHOMSA-N 497.661 4.087 0 40 JIAB biogenic O=C(NCc1ccc(-c2ccc(Br)cc2)o1)c1ccc(N2CCCS2(=O)=O)cc1 14139648 BUACJSGKARCLHE-UHFFFAOYSA-N 475.364 4.179 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCCSc4ccccc43)ccc2Cl)C[C@H](C)O1 14240605 UACCLIGFUNVXRS-HOTGVXAUSA-N 481.039 4.281 0 40 JIAB CCOc1ccc(N(CC(=O)NCCC(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1 14410745 NSAFBMLKNAZFFN-UHFFFAOYSA-N 450.626 4.165 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1C 14412830 BAMOSQXJGIEGJM-UHFFFAOYSA-N 452.532 4.167 0 40 JIAB O=C1C[C@@H](C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c2ccc(F)cc2N1 14506486 SWUKRIPVAZTUBB-HSZRJFAPSA-N 454.505 4.480 0 40 JIAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3cc(OC)c(O)c(OC)c3)sc2c1 15084885 VEHDJAPJPKLKCD-NRFANRHFSA-N 498.586 4.297 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 16890681 ZHJKSDQAMNNVAL-YWCCWUOUSA-N 471.550 4.073 0 40 JIAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCCCc2ccccc2)s1 16975329 KGBRAIOAKAQFCZ-UHFFFAOYSA-N 471.025 4.078 0 40 JIAB COc1cc(OC)c([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18088290 SNVNZNRCDXENJU-HJOGWXRNSA-N 494.931 4.417 0 40 JIAB CCCn1c(CSc2nc3ccccc3c(=O)n2C2CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 18965110 TXKCKGXUGKQZCH-UHFFFAOYSA-N 497.646 4.034 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)cc1C 20006902 BKYBBBUGDIKRIV-JOCHJYFZSA-N 452.576 4.149 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(C(F)(F)F)c2)c(Cl)c1 20022980 HJGOTDDGCBOTJK-UHFFFAOYSA-N 468.856 4.204 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(Cl)c1 20492878 UUHKXHWXXOGWHM-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB O=S(=O)(c1ccc(F)cc1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc2nccnc2c1 20724757 CQZJPYYRTHEHLC-HSZRJFAPSA-N 450.470 4.448 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)no2)cc1C 21786335 ZKCWHTRMAZESIQ-UHFFFAOYSA-N 454.533 4.468 0 40 JIAB OC(CCN(CC[C@@H]1CN2CCC1CC2)[C@@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 22063440 KQESRIXJIRNIGA-POURPWNDSA-N 473.705 4.441 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)O[C@@H](C)C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12 23587949 DPOFRRHUCCESSW-KRWDZBQOSA-N 495.605 4.044 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)cc1 24608947 HQOMATPYSIJITC-UHFFFAOYSA-N 469.376 4.077 0 40 JIAB Cc1cccc(-c2cc(NC(=O)CCN3C(=O)[C@@H]4CCCC[C@H]4C3=O)n(Cc3ccccc3)n2)c1 24768049 PAKIPAPYINVIEW-DHIUTWEWSA-N 470.573 4.411 0 40 JIAB CCOc1c(Br)cc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1OC 25459766 BJLLSKKGSCPJPH-UHFFFAOYSA-N 461.400 4.423 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccs3)on2)cc1 27990582 KBMSDFDKGLCPIL-UHFFFAOYSA-N 453.545 4.476 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@H]2C[C@@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)cc1 28295133 DVOGOCFWCLXQJE-RYQGLZBHSA-N 474.607 4.423 0 40 JIAB Cn1c(-c2ccc(C(C)(C)C)cc2)nn(CN2CCN(C(=O)c3ccccc3F)CC2)c1=S 30587176 PUQNJVVSDKETDU-UHFFFAOYSA-N 467.614 4.470 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2cc1C 33936925 CCOLSCUANOEKOH-AVRWGWEMSA-N 466.545 4.313 0 40 JIAB COc1ccc([C@H]2Oc3ccccc3-n3c(-c4ccc(F)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 35178608 CQVXZZCSTOEYQA-AREMUKBSSA-N 483.499 4.324 0 40 JIAB COc1ccc(NC(=O)[C@H]2C[C@H](Cc3ccc(O)cc3)N[C@]23C(=O)Nc2c3ccc(C)c2C)cc1 35365939 SHNWAPDVYYSXAJ-VGKYISKLSA-N 471.557 4.025 0 40 JIAB biogenic O=C(N[C@H]1CCCc2ccccc21)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 36107366 MZVDIPKRHVIDGJ-XUZZJYLKSA-N 482.989 4.490 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 44901520 YOMCZRPDPIUBCQ-HSZRJFAPSA-N 470.978 4.096 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OCC)cc1 57415507 OIHYORUFKWEQLO-RUZDIDTESA-N 461.562 4.046 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1 57608132 SKWLZRVAAHRSKS-XUZZJYLKSA-N 490.608 4.332 0 40 JIAB O=C(Nc1ccc2c(ccn2CCN2CCOCC2)c1)c1cccc(NC(=O)c2ccco2)c1 69926038 BVENPPWHFVQOSA-UHFFFAOYSA-N 458.518 4.071 0 40 JIAB C[C@H](NC(=O)[C@H](C)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1)c1ccc(F)cc1 95947058 ZADAPHYQISXYIH-ROUUACIJSA-N 470.589 4.472 0 40 JIAB COc1ccc(NC(=O)N(CCc2ccccc2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100167038 JKJRDGALJQVMHC-XMMPIXPASA-N 473.529 4.113 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102738826 PLTMZYFNWVYZGZ-MYGLTJDJSA-N 473.508 4.028 0 40 JIAB Cc1ccc(CN(C)C(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 216356362 IBIRZSLULKMLQW-UHFFFAOYSA-N 469.582 4.219 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)CC1 223396782 BIVCFCVEOLWYOF-UHFFFAOYSA-N 478.058 4.160 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cc(Cl)cc(Cl)c1 223665079 FYYDXWKAUISUMU-UHFFFAOYSA-N 464.374 4.384 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223820990 IMRRPOVECAIUON-GOSISDBHSA-N 496.007 4.192 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 224259452 RFBDOSHVEFWMRS-UHFFFAOYSA-N 451.958 4.253 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)ccc21 225144926 OTKIFUWKQZFDGT-UHFFFAOYSA-N 488.418 4.355 0 40 JIAB CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1CCOC 225545933 VSTVLKGJLMCWJF-LOSJGSFVSA-N 477.634 4.093 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 225766618 UAWWYWCMFKEQMQ-SANMLTNESA-N 466.603 4.456 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1C 226048926 HOTKULMLWADVPR-QGZVFWFLSA-N 495.439 4.422 0 40 JIAB CCn1cc(CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)c2cc(NC)nc(C3CC3)n2)c(C)n1 257224480 FBZKHZSSXXLHBH-QHCPKHFHSA-N 471.609 4.435 0 40 JIAB C[C@@]12C[C@H]3[C@@H](Cc4ccccc4)N[C@@H]1CCCC[C@@H]2N3C(=O)c1cccc(-c2cncnc2)n1 257269524 MQIXJSQXRWYPIK-FTGRUMRQSA-N 453.590 4.285 0 40 JIAB CCc1nccn1-c1ccc(C(=O)N2CCC[C@H](c3ncc(Cc4ccccc4OC)o3)C2)cn1 257309845 UCPWAPDPKUQOCQ-NRFANRHFSA-N 471.561 4.437 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 260798174 QCWQTRVTUJEUTC-LJQANCHMSA-N 468.575 4.167 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408589361 HFCUSPUSYSIFOM-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O[C@H](C)CC)c(=O)n2[C@@H]1c1ccc(C)cc1 408605268 YAMSSWQCKRCQNH-GGVMVATFSA-N 490.625 4.284 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc3ccccc23)cc1 408668380 KTQUNPDHIARKFY-UHFFFAOYSA-N 462.502 4.307 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc(C)c3)cc2)c1 408703724 XSWHBBXIMBIKRV-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COc3ccc(CN(C)S(C)(=O)=O)cc3)ccc21 408706384 JOPHORMFEVKEGD-UHFFFAOYSA-N 465.575 4.223 0 40 JIAB COc1cc([C@@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc(OC)c1O 524730685 SRHRQBYHFJAWLC-QHCPKHFHSA-N 475.545 4.220 0 40 JIAB biogenic CC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913918 KWMNEOHRQKOVBZ-UHFFFAOYSA-N 474.582 4.473 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC(Cc2ccccc2)CC1 1103907 OQRMVCKIEFQPPD-NRFANRHFSA-N 461.027 4.222 0 40 JIAB O=C(OC[C@H]1[C@H](COC(=O)c2ccc(Cl)nc2)C1(Cl)Cl)c1ccc(Cl)nc1 1462502 KNVUQSHDCWNWFW-RYUDHWBXSA-N 450.105 4.217 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2F)N1C[C@H]1CCCO1 2222625 URLIIUYVFKKBKO-YJYMSZOUSA-N 458.283 4.419 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC 2435207 FFYYRHGGKYDSAD-SJJVXOANSA-N 496.588 4.042 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2cccc3ccccc23)C(C)C)c1 2653661 XGPMRPLANZYLFX-DEOSSOPVSA-N 481.618 4.263 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c(OC)c1 2693312 ADLXTHAHPSVOPJ-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3nccs3)nc3c([nH]c4ccccc43)c2=O)cc1 2720780 BYHUNDMJQBZANQ-UHFFFAOYSA-N 463.544 4.063 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1 3251952 MCVQERANTYXPGI-JLHYYAGUSA-N 476.982 4.100 0 40 JIAB O=c1ccc(-c2ccccc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 4258806 FQKKBASFOUBSGN-FUHWJXTLSA-N 474.504 4.342 0 40 JIAB biogenic,in-vitro CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078331 PKYGLMRLSBUFKU-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB COc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccncc2)cc1 8747591 OJEGDJZUGJVPBZ-HNNXBMFYSA-N 475.530 4.186 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N(Cc1ccccc1)CC(F)(F)F 8921402 RGVUFBGOLUPPAW-UHFFFAOYSA-N 486.332 4.219 0 40 JIAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1 8986763 KSYMWHJTJXBPSV-XMMPIXPASA-N 453.564 4.233 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c1 9120262 KDMLCXSUVZZAAK-QGZVFWFLSA-N 474.538 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(Cl)ccc3C)nc2N)cc1C 9152128 IKXDWQMDTWKDBI-UHFFFAOYSA-N 477.011 4.201 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1ccccc1COc1ccccc1 9223549 HGKJKZUMIFUKFM-UHFFFAOYSA-N 473.573 4.191 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1ccc(OC)cc1 9284400 JSJBCNHZRWSRGG-UHFFFAOYSA-N 479.606 4.377 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)N1CCN(c2ccccc2F)CC1 9355971 YVQRUTYQGHUVHM-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2C(C)(C)CO[C@@H]3c2cn(C)c3ccccc23)cc1 9430908 VVDSQIZZRORZST-AREMUKBSSA-N 498.583 4.061 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9477349 ASCMVIBPCQKNDM-UHFFFAOYSA-N 480.584 4.131 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N1CCN(c2ccccc2F)CC1 9546618 CYUTUMPHCNPJGA-UHFFFAOYSA-N 477.565 4.166 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3cc(Cl)nc(Cl)c3)cc2)cc1 9562284 PGYISXCMKJKTGV-UHFFFAOYSA-N 474.300 4.445 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCc1nc3ccccc3c(=O)[nH]1)CC2 9633451 GFYLJUMLFBBMBF-VWLOTQADSA-N 475.570 4.109 0 40 JIAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)/C(=C/c1ccc(F)cc1)c1cccs1 9672000 VFFUVFXHBZTQFA-OQKWZONESA-N 450.535 4.320 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(C(C)C)cc2)c1 9715815 CTXQSWOJQMTQRY-UHFFFAOYSA-N 460.577 4.420 0 40 JIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1 9725372 RBKPMBPGPVTTSF-KRWDZBQOSA-N 476.558 4.421 0 40 JIAB O=C(N[C@H](c1ccccc1)C1CC1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9875268 OXNDERCMLPKLKD-HXUWFJFHSA-N 468.406 4.161 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccccc2F)CC1 10012579 NWIWGOFWVHQJIC-UHFFFAOYSA-N 493.604 4.474 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1 10015291 UESFKHCCXKFTGR-FQEVSTJZSA-N 452.580 4.452 0 40 JIAB C[C@@H]1CCc2nc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)sc2C1 11429091 GMHMNYPXWRDQAV-CQSZACIVSA-N 477.633 4.172 0 40 JIAB Cc1ccsc1CN(C(=O)c1cc(-c2ccc(Cl)cc2)on1)[C@@H]1CCS(=O)(=O)C1 11917543 BLOLHSZMESSZEQ-MRXNPFEDSA-N 450.969 4.194 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)Cc3cccc(C)c3)scc12 12140434 ZDIDIELIHWWBCC-UHFFFAOYSA-N 465.506 4.253 0 40 JIAB O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 12733081 AMFOEZLLKWPGFH-UHFFFAOYSA-N 482.414 4.264 0 40 JIAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12773265 VSKVMNOSESUCJF-UHFFFAOYSA-N 481.387 4.116 0 40 JIAB O=C(CSc1ncccc1C(=O)N1CC[C@@H]2CCCC[C@H]2C1)Nc1ccc2c(c1)OCO2 12799295 SOYITFJDJIABRY-IRXDYDNUSA-N 453.564 4.193 0 40 JIAB O=C(OCc1cc(-c2cccs2)on1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 12855443 LVKSPWWWQYIUEE-UHFFFAOYSA-N 450.513 4.074 0 40 JIAB CC(C)n1ncc2cc(NC(=O)[C@@]34CCC(=O)N3c3ccccc3C(=O)N4Cc3ccccc3)cnc21 12986009 RRFWTHIPMLKCQX-MUUNZHRXSA-N 494.555 4.130 0 40 JIAB CCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1cccc(Cl)c1 13028227 FPNXKWVNCZQPEJ-UHFFFAOYSA-N 455.942 4.333 0 40 JIAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2ccc(Cl)s2)cs1 13121377 MZKKSIKPROPPKQ-UHFFFAOYSA-N 458.996 4.115 0 40 JIAB Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(N4CCNCC4)nc3c2c2c1COC(C)(C)C2 13135588 VQNAXOUXFPRYLE-UHFFFAOYSA-N 496.036 4.218 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 13498616 GANUVMIOQGIQDU-GMAHTHKFSA-N 482.629 4.047 0 40 JIAB COc1ccc(CCNCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1OC 13564673 CJDLUABYYFDGEM-UHFFFAOYSA-N 460.578 4.361 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2C)cc1 13677455 DBGYFFBIHQSMLE-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14076271 JCNABNSWZWSCMX-DEOSSOPVSA-N 467.566 4.193 0 40 JIAB O=C(c1cncc(Br)c1)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 14111752 WMQBYHKCBUYYMZ-UHFFFAOYSA-N 492.439 4.039 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)c2cnc3ccccc3n2)c1C(=O)N1CCOCC1 14183363 MBIDUSGATMYIJS-UHFFFAOYSA-N 458.543 4.391 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)cc3)CC2)c(C)c1 14413713 ASWRXHCGVLWOOX-UHFFFAOYSA-N 465.413 4.414 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc(C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1 15771783 VIMBHLPOKJIIHD-UHFFFAOYSA-N 476.558 4.267 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)CCC3)c(OC)c1 16096250 BGCDZLNSQFSSAD-UHFFFAOYSA-N 452.532 4.246 0 40 JIAB CC(C)n1ncc2cc(NC(=O)Cn3cnc4scc(-c5cccs5)c4c3=O)cnc21 16106782 PKERERVQZQPBMO-UHFFFAOYSA-N 450.549 4.151 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 16789177 IVJPFRSZFKTZOL-UHFFFAOYSA-N 463.950 4.417 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(-c4ccccn4)nc4ccccc34)CC2)c1C 19603027 ZFMYVHFBVPRUHS-UHFFFAOYSA-N 479.584 4.310 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OC)cc1OC 19818262 VYFIHEDERFVGKD-PKTZIBPZSA-N 465.550 4.215 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1C 20008671 PYDSWPNBQWHLAL-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1C)S(=O)(=O)c1ccccc1 20452283 FESOLIKFSHCIBT-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCOC(=O)c1cc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)ccc1Cl 20493304 NMYMWMHELATDNY-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cccc(OC)c2OC)n2c1nc1ccccc12 20676040 QITUCAZSVDIHLI-YADHBBJMSA-N 465.550 4.359 0 40 JIAB CNC(=O)NC(=O)[C@H](C)Sc1nnc(CSc2nc3ccccc3s2)n1Cc1ccccc1 20895184 IUDOEMDPNNVZHA-AWEZNQCLSA-N 498.659 4.165 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1C 22268308 BDBXMSRGWOWEPR-JOCHJYFZSA-N 456.539 4.061 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22275265 AYCHAICMGLNUNM-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1cc(I)ccc1Cl 22711005 AEHSKOWBVLFWCH-UHFFFAOYSA-N 474.795 4.374 0 40 JIAB COc1ccc(CCNC(=S)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1 24082764 XVDLFFVDSZIWHD-UHFFFAOYSA-N 452.649 4.054 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607882 WALXWYJAPWCQBL-UHFFFAOYSA-N 481.549 4.122 0 40 JIAB COc1cc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)ccc1OCc1ccccc1 25777338 QIYKCDPNKNRIFP-NRFANRHFSA-N 452.576 4.139 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2ccc(OC)cc2)cc1 26963642 VMXUDDOMJALGLW-UHFFFAOYSA-N 479.529 4.275 0 40 JIAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccccc1I 28806961 YPYWAHPZOWNBEZ-UHFFFAOYSA-N 470.723 4.461 0 40 JIAB COc1cc(Cl)c(NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)cc1OC 30253404 ABTWIGQVJRSNBF-NSHDSACASA-N 453.720 4.111 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(F)nc2)n2nc(-c3cccc(Cl)c3)nc2N1 32912760 IDCXQCHDVGQWRL-HXUWFJFHSA-N 461.888 4.455 0 40 JIAB C[C@@H](NC(=O)/C=C/c1sc2ccccc2c1Cl)c1ccc(-n2cc(C(N)=O)nn2)cc1 32926642 SKNIMGYGCMYMDF-OCHBPSSRSA-N 451.939 4.125 0 40 JIAB COc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(OC)c1 33265043 VSMOOTWSVLMSSC-UHFFFAOYSA-N 492.557 4.143 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cc(-c2ccco2)nc2ccccc12 33622158 QTSUAEBUVPXHIS-LPYMAVHISA-N 470.510 4.356 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@H]2c2ccc(OC)cc2OC)c(OC)c1 35802801 LKCHWBLYNORGKO-NZJKTDFXSA-N 455.551 4.230 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 35843219 OZSGSWFXERWLLT-XAYSYOTPSA-N 471.944 4.233 0 40 JIAB O=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCO2 38830268 UTTWZWHXNFXKGY-NZQKXSOJSA-N 465.509 4.176 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c1 41089782 DVYXSLIOVOJFST-UHFFFAOYSA-N 481.940 4.030 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 42834933 WENNXORDXYGDTP-LLRAQJMZSA-N 490.725 4.437 0 40 JIAB biogenic O=C(Cc1csc(-c2ccsc2)n1)N1CCN(CCOc2cccc(Br)c2)CC1 48260783 KHZJVNVMWRYIKF-UHFFFAOYSA-N 492.464 4.400 0 40 JIAB O=C(N[C@@H](C[C@H](Cc1ccccc1)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 55161864 ASWPFPAGNKQYFU-UUOWRZLLSA-N 459.498 4.312 0 40 JIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 57050782 RPQHWRCWGUQZLK-UHFFFAOYSA-N 499.409 4.095 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473129 LAZNVYILAAQPAI-LJQANCHMSA-N 475.976 4.002 0 40 JIAB COc1cc(/C=C/C(=O)N[C@H](C)C(=O)O)cc(Br)c1OCc1ccccc1Cl 62715929 NJBZTZPRCRARDI-ABZNLYFFSA-N 468.731 4.293 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccc(C)cc3O2)cc1 64985991 KWHARMWCDQUEGK-XMMPIXPASA-N 494.569 4.075 0 40 JIAB Cc1cccc(N2CCN(c3c(C(=O)N4CCSCC4)cnc4ccc(F)cc34)CC2)c1 72328414 SECAKRHXJRLLIM-UHFFFAOYSA-N 450.583 4.198 0 40 JIAB O=C(NCc1ccc(CN2CCCC2)cc1)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1O 84595051 LEKGXKBFBOUQJE-RUZDIDTESA-N 457.574 4.062 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 97955789 FKTACQKFCWTYRG-ZNZIZOMTSA-N 488.540 4.326 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)C2CCC(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)CC2)cc1 102080726 ZQIWBQZATGLITM-IWMHUXPNSA-N 490.600 4.050 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 103522653 FSRFOSZQIFSTDH-CWTOASCOSA-N 493.563 4.466 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2cccs2)n2c(s/c(=C\c3cn(C)c4ccccc34)c2=O)=N1 208409264 TUURCMKXAWBXFM-LJJBLSSYSA-N 491.638 4.132 0 40 JIAB CCc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 223156918 JDKCHDBIBRFUOI-ZDUSSCGKSA-N 465.000 4.214 0 40 JIAB CN(C)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223215803 JKSWLIBOFFKSNU-FCHUYYIVSA-N 462.648 4.406 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 223573249 FYNFUYPRCZRXRL-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 223652568 CIGGGCOSYYZKNC-KRWDZBQOSA-N 467.031 4.296 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 223916855 ISNWYBACMBHPBA-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223956292 ZHDNUIQWMCYVEI-IBGZPJMESA-N 473.422 4.350 0 40 JIAB CCc1ccc(N(CCCC(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225173369 CUUOLMDTOGNWPX-UHFFFAOYSA-N 475.636 4.391 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCc3ccc(-c4ccccc4)o3)n2)C1 225917854 RIGVWZDCAVNOTI-IBGZPJMESA-N 492.649 4.296 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)cc1 226064355 SXTBRAKJFZXUCV-UHFFFAOYSA-N 470.566 4.074 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)N3CCc4cc(Br)ccc43)CC2)c(C)c1 226076158 NOQYCZYQKKLEMJ-UHFFFAOYSA-N 491.451 4.364 0 40 JIAB O=C(O)c1cc(Cl)ccc1OCC(=O)N(CCCn1ccnc1)Cc1ccccc1Cl 257247698 JABRQQMJCYRQCS-UHFFFAOYSA-N 462.333 4.386 0 40 JIAB Cn1ccnc1-c1cncc(C[C@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257335658 YLGDRDACKPPXRN-HXUWFJFHSA-N 470.552 4.097 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C)C2)cc1C 408558962 USLXLSGVZLCEIR-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCCOC(C)C)cc1C 408579517 OGEJNMXBIABBCN-UHFFFAOYSA-N 484.984 4.165 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1C(=O)NC(C)C 408613083 ZUEMBHBWQDKCHY-UHFFFAOYSA-N 491.657 4.229 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408639441 WXZPZTZTYUILTO-VQIMIIECSA-N 471.937 4.464 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1 408662318 XTSYWLAZVQVPLJ-ROUUACIJSA-N 471.340 4.493 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)CCc2ccccc2)C1 408701411 XLOYGXMMJVYGLQ-REWPJTCUSA-N 472.651 4.357 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1OC 408970648 JOZGQJRIVBYGTF-UHFFFAOYSA-N 450.579 4.037 0 40 JIAB O=S(=O)(Oc1c(Br)cc(Br)cc1CO)c1ccc(Cl)cc1 409110947 AWRWHBUNJCFMMG-UHFFFAOYSA-N 456.539 4.125 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc2)cc1 409127254 IVLXCRYTEOPKBD-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Cc1cccc(CN2C(=O)N/C(=C/c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2=O)c1 409243523 RZZQSIFDYCIINS-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB COc1cc2c3c(c1)C(CN1CCN(c4cccc(C(F)(F)F)c4)CC1)=CC(C)(C)N3C(=O)C2=O 409417252 CHUBMZMBQLFCPL-UHFFFAOYSA-N 485.506 4.241 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4c(c3)CCCC4)CCO2)C1=O 643557662 YVRGPONYXOYQLA-SSEXGKCCSA-N 490.644 4.431 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@]56C[C@]46CC[C@@]23C)O1 669679248 WENNXORDXYGDTP-NPTOJPPISA-N 490.725 4.437 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2CCc2ccccc2)CN(C)C(=O)c2ccccc2OCC1 2037989140 WXWBLXANYZTDJK-GDLZYMKVSA-N 477.649 4.247 0 40 JIAB CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccccc1 716260 QWMOXMZBJLZUNN-UHFFFAOYSA-N 463.559 4.309 0 40 JIAB CCOC(=O)[C@H](C)Oc1cc(O[C@H](C)C(=O)OCC)cc2oc(-c3ccccc3)cc(=O)c12 829482 CSPOYJOHOGVMGD-CVEARBPZSA-N 454.475 4.121 0 40 JIAB biogenic O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 901591 ONWPRAJDAPPZOJ-DEOSSOPVSA-N 477.565 4.465 0 40 JIAB Cc1cc(I)ccc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1913129 PHFWOTHBRRUASS-UHFFFAOYSA-N 452.679 4.031 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc(OC)c1OC 2359004 HLRVFVDLSQXZQB-UHFFFAOYSA-N 464.503 4.042 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@H]2C(=O)c2ccc(Cl)cc2)cc1 2659141 AHZGRDDWOUVJIH-DAYGRLMNSA-N 461.948 4.288 0 40 JIAB COc1cccc(N(CCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Br)c1 3223919 HTZTZEXQMUHPBU-UHFFFAOYSA-N 479.330 4.401 0 40 JIAB CCOc1ccc2nc(NC(=O)CSc3nnc(-c4ccncc4)n3C[C@H]3CCCO3)sc2c1 4400595 WPBXXLMAKRFYHW-QGZVFWFLSA-N 496.618 4.258 0 40 JIAB CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 8704781 STPLKCXWDNPSHC-KRWDZBQOSA-N 468.579 4.213 0 40 JIAB C[C@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8721064 KHVZUHUNAQMNDI-INIZCTEOSA-N 476.499 4.108 0 40 JIAB COc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1 8850581 BGBOSOMTWOWDLS-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB Cc1cccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9016099 OHCBNIMPPZYYOT-IBGZPJMESA-N 465.557 4.194 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nnc1-c1cccnc1 9220321 WZRWHIDZYLEROV-UHFFFAOYSA-N 487.585 4.160 0 40 JIAB Cc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(Br)cc1F)S2 9237633 PLUBASWJXWBCJQ-JKSUJKDBSA-N 466.311 4.025 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2cn(CC)nc2c(=O)n1CCc1ccccc1 9299940 OUJPASQJDHWWKW-UHFFFAOYSA-N 461.591 4.149 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc[nH]4)cs3)CC2)c1C 9349044 OCZIUKDLABADEG-UHFFFAOYSA-N 472.636 4.411 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)[C@@H](C)Oc3ccccc3)scc12 9381518 VNENZNYURNYZLY-CQSZACIVSA-N 481.505 4.169 0 40 JIAB COc1ccc(-c2nc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)sc2C)cc1 9386432 LDSQZMRJLKDJGJ-UHFFFAOYSA-N 499.536 4.453 0 40 JIAB COc1cc(C(=O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc(OC)c1OC 9442747 SVOYKCIRJMGSGY-UHFFFAOYSA-N 472.925 4.267 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)n1N 9446653 IDDJGZMDWSLKKX-UHFFFAOYSA-N 474.377 4.395 0 40 JIAB CCn1c(COC(=O)c2ncc(Cl)c(Cl)c2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 9468500 VPETXYHRPTUOST-UHFFFAOYSA-N 491.784 4.019 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 9469434 KHKOSVXZRMBVOW-UHFFFAOYSA-N 476.533 4.499 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc2c(c1)CCCC2 9727665 XDNBAIMFKPHFRT-IBGZPJMESA-N 498.645 4.005 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1ccc(F)cc1 9831452 IXVLIXAKAQGOMV-UHFFFAOYSA-N 489.938 4.134 0 40 JIAB COc1ccc(N2C(=O)C(=O)N(Cc3cn(-c4ccccc4)nc3-c3ccccc3)C2=O)cc1 9872940 DLIPPAOWKMUOAM-UHFFFAOYSA-N 452.470 4.043 0 40 JIAB CC(C)Cn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1F 9884180 YECRFDFXPPGGKN-UHFFFAOYSA-N 473.549 4.069 0 40 JIAB Cc1cc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)nc(C(C)C)n1 9953701 AEFRQRVTKKKQMZ-DEOSSOPVSA-N 470.573 4.325 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c(C)c1 10446436 GFZZSAHQLMXQLM-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB O=C(NC1CCN(C(=O)COc2ccc(Br)cc2Br)CC1)c1ccccc1 10778113 RVGLUKLLHUPATD-UHFFFAOYSA-N 496.199 4.011 0 40 JIAB CC1CCN(c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)n2C2CC2)CC1 11379040 FWKQWGZXFYUOLJ-UHFFFAOYSA-N 453.656 4.423 0 40 JIAB COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(OC(F)(F)F)cc2)SCC3)o1 12140610 BTHLMDKRYBWXAM-UHFFFAOYSA-N 484.477 4.451 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCc2ccc(Cl)cc2)cc1 12469054 WWWKDNAWYXRHEK-FQEVSTJZSA-N 459.999 4.128 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(-c4ccco4)on3)ccc2OC)cc1 12521357 DFRZWMJUKUEBJA-UHFFFAOYSA-N 483.502 4.395 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)/C=C/c2cc(OC)cc(OC)c2)ccc1Cl 12790774 PZIVABFWZDTPJF-JXMROGBWSA-N 452.960 4.040 0 40 JIAB O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12889723 POBVSMCQRQKGJX-UHFFFAOYSA-N 465.358 4.400 0 40 JIAB COc1ccc(OC)c(NC(=O)Cc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)c1 12900647 QGBRVGCOFOOKKI-UHFFFAOYSA-N 467.518 4.412 0 40 JIAB biogenic CCC(CC)C(=O)N1CCC(c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)CC1 13083197 WDJMMUDUBPWPCM-UHFFFAOYSA-N 477.396 4.424 0 40 JIAB CC(C)(C)CC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083594 RRYHLGLFHWFMSP-ZDUSSCGKSA-N 477.396 4.424 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CN3CCC(c4nc5ccccc5s4)CC3)C2=O)cc1 13120676 JLKJZVXUICLRNM-SANMLTNESA-N 478.618 4.385 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(C)cc2C)sc(C)c1CC 13146202 BXVDPRRVNLJNDF-UHFFFAOYSA-N 459.597 4.119 0 40 JIAB CCC[C@@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501041 LOHTWROGCBAAJD-QHCPKHFHSA-N 466.630 4.362 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 13580701 GPYBAVITHSGAGA-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3)ccc2C)c(C)c1 13669757 XETKXYIZCKXQQA-UHFFFAOYSA-N 457.640 4.409 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 13671386 LYNUVXQCLKBXLS-CYBMUJFWSA-N 473.378 4.272 0 40 JIAB COc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccccc4Br)s3)CC2=O)cc1 13944258 LKOYOUKNVYYECM-LBPRGKRZSA-N 473.352 4.082 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccc(F)cc1 13955824 XRJZNJNSOLGXKX-UHFFFAOYSA-N 481.475 4.368 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 18239183 XDZZHBLXGVIKMT-CXUHLZMHSA-N 456.564 4.080 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499546 MMHVHGBOIJZLLZ-RUZDIDTESA-N 491.684 4.316 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19868104 ZFKPVCBGVSHYTL-UHFFFAOYSA-N 492.041 4.050 0 40 JIAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 19868248 XMSRITSEEFFNEI-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1 20039343 PXPJNODBJLYKEH-UHFFFAOYSA-N 482.602 4.086 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1 20107300 YHWFJDXHNSTNQJ-JOCHJYFZSA-N 450.576 4.284 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 20234518 CMUFGBOVUUREAH-UHFFFAOYSA-N 476.023 4.147 0 40 JIAB Cc1ccc(SCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 20237544 DYBRBSQFCFHMEA-UHFFFAOYSA-N 480.961 4.342 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)Nc1ccccc1F 20574134 MHVXEYAOKXOGIL-DEOSSOPVSA-N 481.936 4.397 0 40 JIAB C[C@@]1(C2CC2)NC(=O)N(CC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)C1=O 21170640 ZOTRIYSYBCXSHO-VWLOTQADSA-N 478.549 4.203 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 22527483 VGEIXEYAJHQSAH-UQBPGWFLSA-N 480.586 4.060 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCc2ccccc2C1)C(=O)Nc1ccc(F)c(Cl)c1 22908276 LWBJWYIECNFYED-FQEVSTJZSA-N 457.958 4.395 0 40 JIAB CNc1nn(CC(=O)Nc2ccc(C)c(Cl)c2)c(N)c1-c1nc(-c2ccccc2C)no1 23125401 FCXGEOGZCRDPFR-UHFFFAOYSA-N 451.918 4.133 0 40 JIAB Cc1nc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2)cs1 23135481 CGHVLMNWUDHFEA-UHFFFAOYSA-N 459.568 4.297 0 40 JIAB COc1ccccc1N1CCN2c3ccccc3C[C@]3(C(=O)N(c4ccccc4)C(=O)N=C3O)[C@@H]2C1 25185456 YMTIQFMEWFUSFL-CUBQBAPOSA-N 482.540 4.056 0 40 JIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26119428 BQXPSQKTYQQNCQ-UHFFFAOYSA-N 462.637 4.110 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3cccc(F)c3)N(c3ccc(Br)cc3F)[C@@H]2C1 32639847 OWCIGOPXNHYAKT-NVXWUHKLSA-N 473.364 4.002 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640798 NMGOFDHPTNMNAI-WMZOPIPTSA-N 487.430 4.286 0 40 JIAB C[C@@H](c1nc2ccccc2n1C(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 32853815 QDBIRYKJEBQGDM-AWEZNQCLSA-N 454.930 4.152 0 40 JIAB Fc1ccc(OCc2noc(CN3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)n2)cc1 32894965 OMMYCLAYXBSWAN-UHFFFAOYSA-N 471.842 4.177 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 32895175 BXFUQJZKCVIEEB-HSZRJFAPSA-N 486.634 4.175 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)Cc2ccccc2)cc1C 33759509 JQOXWOITGAFZKJ-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)C(=O)C[C@H]1[C@@H]3CC[C@@H]4[C@@H](CN5C[C@@H](C)CC[C@H]5[C@@]4(C)O)[C@@H]3C[C@@H]12 38140882 LCJGVSFMDQXVDC-ZEHGFQGMSA-N 471.682 4.457 0 40 JIAB biogenic O=C1C[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399702 AYXMCQOXHYXFEL-GFCCVEGCSA-N 462.268 4.024 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44849292 MMJOGKXTINTDCP-MRXNPFEDSA-N 469.003 4.171 0 40 JIAB O=C1[C@H](Oc2ccc(F)cc2Cl)[C@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48303959 UCWYFZIKBKMUGN-FCHUYYIVSA-N 468.903 4.201 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccccc3c2=O)cc1 49421495 GEZBAZHRZQFUBR-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(CC)cc1 57478409 DDZDRMVUVWFONB-AREMUKBSSA-N 461.606 4.375 0 40 JIAB O=C(CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O)c1ccc(Br)s1 67206771 PKDZKYAXXPMUCM-UHFFFAOYSA-N 461.362 4.150 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 67216177 MFUSBXMUXWTOML-UHFFFAOYSA-N 483.546 4.494 0 40 JIAB CN1C[C@H](NCc2cccc(Cl)c2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 96113500 ZLDYHFVBARQAEM-XMSQKQJNSA-N 463.956 4.041 0 40 JIAB biogenic,in-vitro O=C(CN1C(=O)S/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O)N1CCCC1 106763116 XJCCPAWHPRIUKI-XKZIYDEJSA-N 463.534 4.487 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 113937223 NLEBHNNYAXGRPR-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccc(C)cc4)CC3=O)cc2)cc1 138785779 GSGPULCGCISAMW-IBGZPJMESA-N 474.513 4.331 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224491518 QBVYSTYNRAYDFZ-HSZRJFAPSA-N 488.650 4.004 0 40 JIAB Cc1cc(Cl)ccc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224769302 JTPRTPAOPJHOJN-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C 224817122 SMQPRRGZNRYHGL-CYBMUJFWSA-N 450.973 4.100 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1C 224837576 FSXUUXZVWQGUHT-UHFFFAOYSA-N 452.617 4.038 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 225369035 OJJXVAWCTIMFER-ZWKOTPCHSA-N 491.426 4.477 0 40 JIAB CC(C)(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225391103 MTQLPOVYTUKTSL-NHCUHLMSSA-N 469.636 4.187 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2C)cc1 225435696 GLLVMEBKAGXXGU-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NS(C)(=O)=O 225444685 GUTZGVUGKSVBHH-RTBURBONSA-N 458.634 4.309 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 225590939 GOXKORXTQNEBIV-UHFFFAOYSA-N 487.003 4.277 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccccc2)cc1 225850561 CWEPFKKICGCDKP-QZTJIDSGSA-N 450.560 4.326 0 40 JIAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccc(-c3cnn(C)c3)nc2)CC1 257234553 GUCXEWCNZHFIEC-UHFFFAOYSA-N 470.533 4.093 0 40 JIAB Cc1ccccc1S(=O)(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCCCC2)C1 257296772 REIJOKZYJUXXDB-SANMLTNESA-N 470.635 4.248 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2cccc(Cl)c2)cc1 260769556 PJTCILYEMIYEDX-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c(OC)c1 260919527 LWXBZWZMLHTLNL-QFWMQHCXSA-N 464.591 4.256 0 40 JIAB CCOC(=O)COc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OC 408632613 FSERNOZXOIOWNU-WQRHYEAKSA-N 489.937 4.293 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408657485 UIKHTFJXZRPDAS-MKJVIKKCSA-N 462.933 4.166 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(CN2CCOCC2)cc1 408921120 SPHJGJONMVYUHO-UHFFFAOYSA-N 485.993 4.225 0 40 JIAB O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NC1CC1 409206597 XUGGOWXAORAHRB-UHFFFAOYSA-N 492.222 4.225 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)c1ccc(C)c(C)c1 409390656 UVTUEJJDZFLYQE-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)CCC(=O)c4ccc5c(c4)CCCC5)CC3)cc2NC1=O 589512088 JRGKUOYJRXBTCE-GOSISDBHSA-N 488.584 4.369 0 40 JIAB C[C@@H](C(=O)Nc1cccc(N2C(=O)NC(C)(C)C2=O)c1)c1cccc(C(=O)c2ccccc2)c1 1586191797 ALHPCIRKBJYZDN-QGZVFWFLSA-N 455.514 4.495 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)cc1 925829 AONUCSPKSIMNBD-UHFFFAOYSA-N 472.593 4.215 0 40 JIAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1 949754 RRMKMCUAJVBUSD-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 980589 UEVVYVNOWNVCLP-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1290242 ZZLJXGKFKQYXPV-KOSHJBKYSA-N 470.525 4.027 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CCC(n4nnc5cc(C)ccc54)CC3)sc2c1 1380743 LAHQZXJGWVPKBW-UHFFFAOYSA-N 450.568 4.024 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)c(C)cc4o3)cc2)n1 2324975 FMBSVAFLHKBAKN-UHFFFAOYSA-N 498.948 4.215 0 40 JIAB COc1cccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)c1 2690751 PNAKMJXWWNIDAN-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB CCN(CC)c1ccc2cc(-c3nnc(NCc4ccc5c(c4)OCO5)s3)c(=O)oc2c1 2956125 JJMNAEDINHRCHT-UHFFFAOYSA-N 450.520 4.499 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NCCc3ccccc3)c3ccccc3n2)cc1OC 3248033 XROJETKBQGCOQU-UHFFFAOYSA-N 470.525 4.435 0 40 JIAB COc1ccc(OC)c(C=C(C(=O)Nc2ccccc2OC)C(=O)Nc2ccccc2OC)c1 3320493 BJVFCEGMTPQWRM-UHFFFAOYSA-N 462.502 4.382 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1 3354318 MEAJJVLJWWHEIS-UHFFFAOYSA-N 467.566 4.003 0 40 JIAB COc1ccc(/C=C/C(=O)OCCN(C2=NS(=O)(=O)c3ccccc32)c2ccc(C)cc2)cc1 3642182 PLZZJIMPAVXOHQ-LFIBNONCSA-N 476.554 4.216 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CSc3nnc(N4CCOCC4)n3-c3ccccc3)c2)cs1 8708431 QYGXXEPCGFIORL-UHFFFAOYSA-N 492.630 4.267 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3ccccc3n2CC)c1 8807600 VCWVXNSRNJIUPM-UHFFFAOYSA-N 481.043 4.471 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)n1 8899753 LNBUPUCSMXJTSM-GOSISDBHSA-N 492.584 4.375 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8918167 DXDOWYDZRXAMJE-LJAQVGFWSA-N 494.551 4.347 0 40 JIAB biogenic Cc1ccccc1-n1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1ccncc1 9125806 MRAKHBLHNFUGHO-UHFFFAOYSA-N 454.559 4.366 0 40 JIAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n(CC(C)C)c1C 9219844 YGIWFPCYDMGWSX-SFHVURJKSA-N 464.657 4.060 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1C 9256492 KLEBDIJONPUGRT-UHFFFAOYSA-N 451.520 4.012 0 40 JIAB COc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9295161 ADPFNQFJMQEFPP-XZOQPEGZSA-N 491.548 4.403 0 40 JIAB O=C(c1ccco1)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)CC1 9417687 LWQKGWWNHOSBGL-UHFFFAOYSA-N 460.921 4.384 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9467437 GGHYVMIEQBDDGQ-LJQANCHMSA-N 490.585 4.197 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1NC(C)=O 9468203 XFPQXWMIQCUXNR-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)N[C@@](c4ccccc4)(c4ccc(C)c(C)c4)C3=O)n2)cc1OC 9515715 HDACQHAEJVQZLV-NDEPHWFRSA-N 498.539 4.366 0 40 JIAB Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)c1 9516249 KBDWMSRHOSVDEH-UHFFFAOYSA-N 474.634 4.463 0 40 JIAB CCCCn1c(CSc2nnc(-c3cccs3)n2C2CC2)nc2cc(S(N)(=O)=O)ccc21 9672196 YHKDXNWXDBJUTN-UHFFFAOYSA-N 488.664 4.431 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9788810 HLSPDPCXPFTYHR-OFVILXPXSA-N 471.557 4.174 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1 9822612 ZYURLPYGUOVYEV-VWLOTQADSA-N 488.525 4.385 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1OC 9857209 BQNJRCLKJOHNHO-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](C)(c4ccc5ccccc5c4)C3=O)c2C)no1 9862576 HLOLATMIWWXCGZ-AREMUKBSSA-N 456.502 4.194 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1 9892532 WCDVZAXDIICFKB-RUZDIDTESA-N 474.557 4.275 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1 9971886 VYMJGHWNFUCMBZ-UHFFFAOYSA-N 464.978 4.461 0 40 JIAB CCN(CC)C(=S)SCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 10153945 KIWJQAHZHCKHKK-UHFFFAOYSA-N 455.955 4.116 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3SCc3ccccc3)CC2)cc1 10288974 JLXVAFJNDGRDPN-UHFFFAOYSA-N 466.628 4.434 0 40 JIAB CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(=O)N3CCCc4ccccc43)o2)cc1 10383915 YTSLBEMSMXTJMG-UHFFFAOYSA-N 464.591 4.369 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1CC 10408674 UDPXOBXFTOMMEX-LJQANCHMSA-N 458.628 4.299 0 40 JIAB COc1ccc(O[C@@H](C)C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 10896970 XSELUMTUMXQTCB-KRWDZBQOSA-N 498.557 4.063 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)n2-c2ccc(C)cc2)c1 12522489 BFBJDBGLWCQVNA-UHFFFAOYSA-N 486.557 4.152 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CC1 12584545 DEQDWMZHKPPFER-GORDUTHDSA-N 484.936 4.121 0 40 JIAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)nn(CN(C)[C@@H]2CCS(=O)(=O)C2)c1=S 12588539 JDOMMSWKXBOSEU-GOSISDBHSA-N 463.028 4.109 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)C(=O)NC1CCCC1)c1cnc2ccccc2c1 12641087 GHTJKABXYTVTRX-DEOSSOPVSA-N 490.579 4.422 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 12908718 LISICGDEQJYDJG-HHHXNRCGSA-N 465.513 4.041 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12911325 LUJGMTKEPWEJBH-UHFFFAOYSA-N 457.548 4.284 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 12918744 USPDTPHNNLVLDB-UHFFFAOYSA-N 463.530 4.031 0 40 JIAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1C 13027473 ZIDJQRHXEZYCOS-UHFFFAOYSA-N 450.583 4.289 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1Cl)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506695 YWFGBUSJXIOCIR-HSZRJFAPSA-N 483.952 4.085 0 40 JIAB COc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)cc1 14101306 ILMVUAVPSIKRGQ-UHFFFAOYSA-N 473.820 4.008 0 40 JIAB CCc1ccc(NC(=O)Cc2nc(-c3cc(C)n([C@H]4CCS(=O)(=O)C4)c3C)cs2)cc1 14168068 RLLIZFWNFQWLFA-IBGZPJMESA-N 457.621 4.332 0 40 JIAB Cc1ccc(OCCNC(=O)CSCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cc1 14249321 WAMXMSPUQSNFQY-UHFFFAOYSA-N 465.600 4.388 0 40 JIAB COc1cc(C(=O)O[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc2c1OCCO2 15514431 HSCVBATYOBZTRC-HSZRJFAPSA-N 461.470 4.206 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCN(c2ccccc2Cl)CC1 15586686 BLVYFXCVROWDLC-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB CCOc1cc2c(cc1/C=C/C(=O)NCC(=O)Nc1ccc(Br)cc1C)O[C@@H](C)C2 15619412 YPUAVMKUVUABHF-PXTSUWAFSA-N 473.367 4.248 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3nc(C)sc3n2)cc1OC 15935159 XPYWBRXLQMUMGJ-UHFFFAOYSA-N 468.560 4.021 0 40 JIAB Cn1ccnc1[C@H](NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1)c1ccc(Cl)cc1 16262259 RHLIMTLJXDPSFN-LJQANCHMSA-N 493.848 4.019 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c(Br)c1 16788586 MMCBRYDUHQKOKV-UHFFFAOYSA-N 485.367 4.178 0 40 JIAB CCOc1ccc(C(C)C)cc1S(=O)(=O)NCCOc1ccc(-c2ccc(C)cc2)nn1 17315600 VFEIZWOCZOMEEZ-UHFFFAOYSA-N 455.580 4.331 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 17779156 PUYIJNAEWMWCFW-IMSXRSKXSA-N 494.931 4.417 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CSc1ncnc2sc(C)c(C)c12 17958577 JMZJKNIRHVTJIA-UHFFFAOYSA-N 479.425 4.226 0 40 JIAB CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1 20006132 JXLONFQVWVFLLE-QFIPXVFZSA-N 472.994 4.439 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(Cl)cc1 20007416 QDEVCJOJPOPXGI-PGRDOPGGSA-N 487.021 4.424 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccc(Br)c1 20018771 BMGRRAKYDOLSAB-MRXNPFEDSA-N 495.439 4.316 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(SC)cc2)c(Cl)c1 20022956 NTRCXXIMEQPFBX-AWEZNQCLSA-N 457.017 4.006 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 20452781 BHPVTURBOMIXCL-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 20457529 JMQWOBOWVASCJU-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB C[C@@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccccc1 21644556 XMOBHDNIFUHFNH-VGSWGCGISA-N 454.555 4.456 0 40 JIAB CN(C)S(=O)(=O)c1ccc(CN[C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)s1 22185610 VFHAUGHIHBRWJM-QFIPXVFZSA-N 453.589 4.194 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1 22535964 VJTNDFKBVSKPPN-UHFFFAOYSA-N 454.333 4.434 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698193 FBKJUQVCBPVJBQ-QHCPKHFHSA-N 485.968 4.021 0 40 JIAB COC(=O)C1=C(C)N[C@H]2S/C(=C\c3ccc(O)cc3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22756282 AEBDQLAIOVWXFQ-KSMVKLGHSA-N 496.585 4.179 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(CCOc3ccccc3)CC2)cs1 23934972 NUFRCECQBCPVGX-OUKQBFOZSA-N 476.602 4.064 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)c2c[nH]c3ccccc23)cc1OC 25652617 JZOPAZAEIYCAHX-JOCHJYFZSA-N 479.602 4.362 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 30756968 RKTBDAAYNWAYPR-MRXNPFEDSA-N 450.988 4.260 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 31903527 PHLMXXSNXBTLNF-LEWJYISDSA-N 471.557 4.314 0 40 JIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 32781162 WESGAZKYTWSEAQ-UHFFFAOYSA-N 464.997 4.171 0 40 JIAB CCc1cccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)c1 33170177 HYKDLWUSDYTROL-UHFFFAOYSA-N 463.607 4.105 0 40 JIAB CCOc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)cc1OC 33279791 FBSIGTFHTFADDY-UHFFFAOYSA-N 494.529 4.210 0 40 JIAB CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 35488882 FVAGRWHAVTXJSX-XZLZDHACSA-N 460.917 4.444 0 40 JIAB CCc1c(C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cnn1-c1ccc(F)cc1 40070119 FHZRBSKSPUOYOL-UHFFFAOYSA-N 453.905 4.126 0 40 JIAB O=C1c2ccccc2C(=O)N1CC1CCN(Cn2nc(-c3ccc(Cl)cc3)[nH]c2=S)CC1 40149178 YOUBCYHQWFCCIM-UHFFFAOYSA-N 467.982 4.227 0 40 JIAB Cc1cc(C)c(C(=O)CCCC(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c(C)c1 40150354 LQYJBWJMBSGKHZ-UHFFFAOYSA-N 463.622 4.365 0 40 JIAB CN(C(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1)S(=O)(=O)c1cccs1 40153213 KTSSHFFJSQBMOA-UHFFFAOYSA-N 479.377 4.224 0 40 JIAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1 54201010 TUKXAHWCJYLYFF-NRFANRHFSA-N 473.392 4.286 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)cc1 57473431 NAGSVLMFQTVSNI-UHFFFAOYSA-N 451.573 4.440 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c(OC)c1 59294585 YNKQSFWLUBUUBT-UHFFFAOYSA-N 490.173 4.061 0 40 JIAB O=C(CSc1ccc2ccccc2c1)N1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1 84606047 BTOSESRJUKMIQZ-JOCHJYFZSA-N 460.647 4.388 0 40 JIAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 95541008 RSTGXPOREIHDFG-UHFFFAOYSA-N 476.499 4.293 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 96114759 JUSUUMVQUZUTFY-PXDATVDWSA-N 489.480 4.056 0 40 JIAB biogenic Cc1cccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@H]2CC(=O)N(c3cccc(C)c3)C2=O)c1 96288460 RZLWEZYMBOXHFB-QHCPKHFHSA-N 475.618 4.185 0 40 JIAB CCCN(Cc1ccc(OCC(C)C)c(OC)c1)C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O 96437973 RYJOTKONGZVWRZ-NHCUHLMSSA-N 458.599 4.034 0 40 JIAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3C[C@@]4(C)C[C@@H]3CC(C)(C)C4)c1=O)CC2 100797002 KNCQWONQTIZHHT-KMRXNPHXSA-N 482.621 4.322 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)c1 166178946 MRQFWBSKTOVNPQ-GVMLUORFSA-N 468.553 4.466 0 40 JIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)C1 216494940 PZWWTURMQIKWQW-QZTJIDSGSA-N 464.031 4.239 0 40 JIAB CC[C@@H](C(=O)NCCSC1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222804126 WOQSOAOFZGMBET-INIZCTEOSA-N 453.457 4.330 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 222883010 AJYUJOUBNLKFLF-XMMPIXPASA-N 456.583 4.195 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 222886537 NMJIYMQKNSIXGF-INIZCTEOSA-N 477.424 4.144 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223213112 OAXZGZAZPNQRSG-VWLOTQADSA-N 482.983 4.424 0 40 JIAB CC(C)(C)c1ccc(-c2noc(CNS(=O)(=O)Cc3ccc(Br)cc3)n2)cc1 223634685 UJHMVHKKWGVYHL-UHFFFAOYSA-N 464.385 4.416 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 223749047 WHAVSGOYFBFYAW-UHFFFAOYSA-N 466.603 4.414 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)cc(C)c2)cc1C(=O)N1CCC(C)CC1 224088711 OIACMXPGOOXPMA-UHFFFAOYSA-N 476.664 4.255 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224764307 KGJJKKKKJZSATF-MRXNPFEDSA-N 450.988 4.404 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)s1 224885194 GEHIJJPBUZVYFX-UHFFFAOYSA-N 466.585 4.012 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCc2ncc(-c3cccc(Br)c3)o2)CC1 224889230 BKSKOKQLUAYKID-UHFFFAOYSA-N 470.367 4.394 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224971324 QBWMBXOVJQFPBQ-INIZCTEOSA-N 469.529 4.489 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2-c2cccnc2)cc1 225210494 BWVRYHIKIIRKAF-UIOOFZCWSA-N 498.612 4.338 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225227057 ORCQTKCWAXWEFG-ZWKOTPCHSA-N 461.537 4.271 0 40 JIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(Br)cc1F 225728461 IMZBNMFISVLVAC-UHFFFAOYSA-N 454.093 4.304 0 40 JIAB COc1ccc(C(=O)N2CCc3ccc(NC(=O)c4ccc(Cl)c(NS(C)(=O)=O)c4)cc32)cc1 225970223 CYBOVNDESHOPMC-UHFFFAOYSA-N 499.976 4.175 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC3CCCC3)n2)C1 226005981 FNJRGBFGCDDFHP-FQEVSTJZSA-N 479.698 4.269 0 40 JIAB O=C(Nc1ccc(N2CCN(CCO)CC2)c(Cl)c1)c1ccc(O)c(Cc2ccccc2)c1 257223725 DYPTVJNZHLADBL-UHFFFAOYSA-N 465.981 4.003 0 40 JIAB COc1cccc(CC(=O)N2CCC3(CC2)C[C@@H](Cc2cccc(F)c2)N(CC(C)C)C3=O)c1 257287778 PRMNDUPKMLXXAD-XMMPIXPASA-N 466.597 4.485 0 40 JIAB C[C@]12CC[C@@H](CNC(=O)c3cccc4c3OCCO4)[C@H](O)[C@](C)(C[C@@H](c3ccccc3)C1)O2 257294172 QSWXASXIVXEZGJ-LSRDTEODSA-N 451.563 4.070 0 40 JIAB Cc1ccccc1N(CCCC(=O)N(Cc1ccccc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O 260815528 WCGKHNSRWIIQKT-JOCHJYFZSA-N 499.677 4.017 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 408562410 ZPUZDFBAHXXJLM-CQSZACIVSA-N 491.824 4.373 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 408584750 UMTJLHNHDRLVLD-SFHVURJKSA-N 478.998 4.336 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)C2CCCCC2)cc1OC 408614109 YKZKZLQCFQPBAX-FQEVSTJZSA-N 488.650 4.165 0 40 JIAB CCn1c(S/C(=C\c2cccc(OC)c2OC)C(=O)O)nnc1-c1cc(OC)cc(OC)c1 408630699 AJOOGYIYOGMKTN-UNOMPAQXSA-N 471.535 4.217 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408641454 LQOFGAZXBTYNAH-FOXXUHHKSA-N 492.959 4.309 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1C 408652988 PKHHIYSHNZAWCA-NHCUHLMSSA-N 450.922 4.148 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408657647 HFXXVQSGSLURNU-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408665872 QTGWDQVAXHBRLS-CLOIUZTFSA-N 486.568 4.309 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2C[C@@H](C)CC[C@H]2C1=O 408667075 QAIMRUCBOLJZFD-RXDCQRPESA-N 488.584 4.496 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1 408668462 TZYDFPQDYUEILB-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409128481 FRJQXUASITWNIC-INIZCTEOSA-N 455.559 4.276 0 40 JIAB Cn1c(CC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccc(F)cc1 409356937 HMEVYFGTPFSKJM-UHFFFAOYSA-N 468.341 4.173 0 40 JIAB O[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 585271606 IRLKLLBZAOIXER-MHZLTWQESA-N 456.602 4.486 0 40 JIAB CNC(=O)c1c(N[C@@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2 631748 UXEPNYCKWMKHCL-HXUWFJFHSA-N 453.589 4.099 0 40 JIAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)N2CCC(C)CC2)cc1 925247 KDZUNJWSWWCJQX-UHFFFAOYSA-N 469.586 4.378 0 40 JIAB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)ccc1OCc1ccccc1 956689 MZVVURNQSDVWEH-DEOSSOPVSA-N 474.586 4.491 0 40 JIAB Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339488 XXPFTXJPTOTUOD-MHZLTWQESA-N 494.555 4.127 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)ccc1O 2108356 REJHMWRCQZDIQV-HQCZVFHSSA-N 455.551 4.317 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)Cc1ccc(-c2ccccc2)cc1 2618483 IRABZVHMGMHPHU-UHFFFAOYSA-N 450.922 4.190 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 2640660 OYNGZOSBCHJFLV-UHFFFAOYSA-N 468.622 4.097 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1F 2908941 FAKBNKOWPLCIRG-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccc(F)cc3)N2C1=O)NC1CCCCC1 2967988 OZNAIMLECFODTK-NRFANRHFSA-N 492.576 4.239 0 40 JIAB Cc1ccc2nc(NC(=O)COC(=O)[C@H](NC(=O)c3ccccc3Cl)C(C)C)sc2c1 3303310 YCAXPVNYFVBUES-LJQANCHMSA-N 459.955 4.194 0 40 JIAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 8623655 HLOKIEHXZOVXFR-VXKWHMMOSA-N 499.615 4.007 0 40 JIAB biogenic,in-vitro O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1F)c1ccc(Cl)cc1Cl 8810513 VDERFPHTPPFDGG-UHFFFAOYSA-N 454.310 4.258 0 40 JIAB COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@H]21 8836047 HUENYZYZHQRGAG-MWTRTKDXSA-N 450.447 4.246 0 40 JIAB biogenic Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1Cc1cccs1 8850560 QCZSGXVJZHWISH-AREMUKBSSA-N 493.585 4.026 0 40 JIAB COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 8869072 UXWJSADSUQJXLH-UHFFFAOYSA-N 467.562 4.130 0 40 JIAB CCc1ccccc1N(CC(=O)NCc1ccc(F)cc1)C(=O)CCC(=O)Nc1cc(C)ccn1 8995257 SUWNDHRIUIXCOB-UHFFFAOYSA-N 476.552 4.160 0 40 JIAB O=S1(=O)CC[C@@H](N(Cc2cccs2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)C1 9057907 UMWOZQDJAFSQOQ-LJQANCHMSA-N 453.651 4.174 0 40 JIAB Cc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(F)cc4)ncc3Cl)sc2c1 9206548 HVJXFNDMGIRJKD-UHFFFAOYSA-N 476.942 4.413 0 40 JIAB CCOc1cc(-c2noc(CCCC(=O)NC3CCCC3)n2)cc(Br)c1OC 9206617 FLMTXHMZVKFRID-UHFFFAOYSA-N 452.349 4.288 0 40 JIAB COc1ccccc1-n1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1 9368964 WJNSSVUDFMXSHA-UHFFFAOYSA-N 487.585 4.245 0 40 JIAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)C(=O)Nc1cccc(OC)c1 9405131 HUUSQBFDSOQIFJ-LJQANCHMSA-N 495.992 4.406 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1cccs1 9411955 UUAQLSXVIQZTBP-UHFFFAOYSA-N 479.513 4.357 0 40 JIAB CCOc1ccc(C(=O)Nc2c(N)nc(SCc3ccc(Br)cc3)[nH]c2=O)cc1 9518182 ZSWDIHNRBXZDOL-UHFFFAOYSA-N 475.368 4.058 0 40 JIAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NC[C@@H]2CCCO2)c1 9631614 PAWLLRNUNKMFEN-SFHVURJKSA-N 495.070 4.206 0 40 JIAB CC(C)N(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Cc1ccccc1 9647944 FRILPQWVXHJTLK-UHFFFAOYSA-N 464.031 4.364 0 40 JIAB C[C@H](NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1)c1ccc2c(c1)OCCO2 9665318 GRTFMJROFICPPB-ZDUSSCGKSA-N 460.556 4.030 0 40 JIAB Cc1ccc(C)c(Cn2c(=O)n(CC3CCC(C(=O)N4CCCC4)CC3)c(=O)c3sccc32)c1 9726021 RSQXDIYGMYDUBH-UHFFFAOYSA-N 479.646 4.319 0 40 JIAB O=C(CSc1ncnc2cc(-c3ccc(Br)cc3)sc12)N1CCOC1=O 9780967 IXHRUGXOMHHXRY-UHFFFAOYSA-N 450.339 4.192 0 40 JIAB Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1oc(-c3ccc(Cl)cc3)cn12 9789781 MJRTYTFLWWRIKY-UHFFFAOYSA-N 456.889 4.463 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1OC 9798764 GREDRCADPFXGPD-GOSISDBHSA-N 466.515 4.251 0 40 JIAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2nccn2C)c1 9882180 PBGRWOYGHSSVKH-SFHVURJKSA-N 489.903 4.177 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCC(=O)c3ccc4c(c3)-c3ccccc3C4)n2c1 11179661 KJMSRVNFAXFHCR-UHFFFAOYSA-N 492.626 4.306 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1 12483954 HVZDBHSMGLETDN-OAQYLSRUSA-N 453.564 4.150 0 40 JIAB CCCn1c(CN[C@H](C)c2ccc3c(c2)CCCC3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12520389 DUDHHVCVRFSPQS-HXUWFJFHSA-N 496.677 4.197 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CC(=O)Nc1ccccc1N1CCOCC1)CC2 12542046 IJOBYIGMIOPNKV-LJAQVGFWSA-N 487.600 4.127 0 40 JIAB COc1ccc([C@H](NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)c2nccn2C)cc1 12550071 DOYUWJZPFICPSX-VWLOTQADSA-N 467.529 4.175 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 12709113 YREQFKJEPPCRNK-UHFFFAOYSA-N 484.572 4.450 0 40 JIAB CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 12757748 ZPHHERFTCISLJG-UHFFFAOYSA-N 455.561 4.093 0 40 JIAB CC(C)CC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)CC1 12765887 FFCIEIKPLQKJRQ-JOCHJYFZSA-N 490.431 4.051 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H]3CCCC3=O)n2Cc2ccccc2)c1 12769054 USQHQLIITPNYJF-JOCHJYFZSA-N 484.647 4.238 0 40 JIAB COc1ccc(CN(C)Cc2cc(=O)n3c(-c4ccccc4)csc3n2)c(OC)c1OC 12781196 NZHJMLFTDKTKEA-UHFFFAOYSA-N 451.548 4.081 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)Nc1nc(CN2CCOCC2)cs1 12798291 ZGRJZYDSYRDVAW-UHFFFAOYSA-N 475.574 4.089 0 40 JIAB COc1ccc(C(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)c(C)c3)cc2)cc1OC 13135170 AIKCNXSYPQJVPK-UHFFFAOYSA-N 455.532 4.365 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507809 ZVFTWCVMIWHECZ-AREMUKBSSA-N 491.563 4.368 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 13508100 QVXOHKPROYWQIP-SANMLTNESA-N 488.588 4.245 0 40 JIAB CCSc1nnc(C2CCN(CC(=O)Nc3ccc(N4CCCCCC4)cc3)CC2)n1C 13565118 LOLYHQMPYZHGAL-UHFFFAOYSA-N 456.660 4.126 0 40 JIAB C[C@@H]1CCc2c(sc3nc(-c4cccnc4)nc(N4CCN([C@H](C(N)=O)c5ccccc5)CC4)c23)C1 14855608 QAWHHEOBNCCSJP-KOSHJBKYSA-N 498.656 4.227 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cccc(Br)c2)c1 16681636 IVHFVOMFPRSWDW-UHFFFAOYSA-N 460.372 4.020 0 40 JIAB CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 16837518 QVQSLTCJLJHWKE-UHFFFAOYSA-N 450.626 4.277 0 40 JIAB COc1ccc(-c2cc3c(SCC(=O)Nc4cc(OC)cc(OC)c4)nccn3n2)cc1 16954675 QMACPGJYGUFITJ-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 19934596 SZBWJMCJPHMRKP-SANMLTNESA-N 472.570 4.478 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2Oc2ccccc2)S(=O)(=O)N(C)C)c1 20244909 OYJFVKSLFOTFGU-UHFFFAOYSA-N 453.564 4.347 0 40 JIAB COc1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)n3c2nc2ccccc23)cc1 21005853 CUPHMDYJFBRAAJ-JOCHJYFZSA-N 462.456 4.440 0 40 JIAB CC(C)(C)c1ccc(C(=O)NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21762878 XUFUBKGQVHIDIR-UHFFFAOYSA-N 491.510 4.114 0 40 JIAB COC(=O)c1cn(CC(=O)O[C@@H](C)C(=O)N(c2nccs2)C2CCCCC2)c2ccccc12 22283021 YGRZFTAXFRAYCM-INIZCTEOSA-N 469.563 4.182 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1 22428839 GUJZQMFXIYPMCS-UHFFFAOYSA-N 493.585 4.046 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c(Cl)c1 22522364 CTIFEAFNQLZTRP-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(Cl)cc4Cl)CC3)n2)cc1 22603859 DMYJXARCBJNDER-WEVVVXLNSA-N 473.360 4.410 0 40 JIAB COc1ccc(CN2CCN(Cc3csc(CC(=O)Nc4ccccc4C)n3)CC2)cc1F 22797656 GEBWXFDBWKEKCT-UHFFFAOYSA-N 468.598 4.098 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O)c1cc2ccccc2o1 23982868 JICISKCIPKYHDF-HMILPKGGSA-N 467.525 4.300 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N2CCC(Cc3ccccc3)CC2)CC1 24611014 IPHLCFZVTVRGNR-UHFFFAOYSA-N 454.636 4.018 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@H](c3ccc4c(c3)OCCO4)C(F)(F)F)CC2)cc1 24762168 IWQYOEOPSDLSFX-OAQYLSRUSA-N 499.507 4.014 0 40 JIAB C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 24877015 RKGYNDPESQEBIN-AREMUKBSSA-N 489.553 4.058 0 40 JIAB O=S(=O)(c1ccccc1)N(C[C@@H](O)COc1ccc(Br)cc1)c1ccccc1 24990716 GWFNBNZAZICODS-LJQANCHMSA-N 462.365 4.084 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC[C@@H](C(=O)Nc4ccccc4)C3)[C@@H](c3ccco3)C2)cc1 27570755 NKSXJLAMASCYPH-PXDATVDWSA-N 486.572 4.317 0 40 JIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)c1 28228588 GBCYMCFVJBVENS-OFNKIYASSA-N 451.588 4.440 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32371282 GEIQNNQFURAIFE-UHFFFAOYSA-N 494.958 4.290 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32741857 UXVIIXCYSVMTKW-FQEVSTJZSA-N 477.590 4.292 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)ccc1C 32836844 URGLQJQOAWEAQY-UHFFFAOYSA-N 465.984 4.153 0 40 JIAB Cc1ccccc1CSc1nnc2n(C)c(=O)c3ccc(C(=O)NC4CCCCC4)cc3n12 33256847 CWJRYJXUKFMFPQ-UHFFFAOYSA-N 461.591 4.244 0 40 JIAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 33454009 BOCZHXLVWFHMEZ-KGENOOAVSA-N 452.532 4.224 0 40 JIAB COc1ccc2[nH]cc(C(=O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 34895600 IRWFGZFVLGCPGZ-AREMUKBSSA-N 479.536 4.255 0 40 JIAB COc1ccc(Cn2cnc3c4cc(F)ccc4n(CC(=O)Nc4cccc(C)c4)c3c2=O)cc1 35399843 LCHSFTVFGMDBPE-UHFFFAOYSA-N 470.504 4.494 0 40 JIAB COc1cc(NC(=O)COC(=O)c2cc(-c3cccs3)nc3onc(C)c23)cc(OC)c1 40024738 ODVHKLJYUDVMGO-UHFFFAOYSA-N 453.476 4.072 0 40 JIAB c1csc(-c2csc3nc(CN4CCOCC4)nc(Nc4cnn(C[C@H]5CCCO5)c4)c23)c1 40139278 RZWCETLORMGKFU-QGZVFWFLSA-N 482.635 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2)cc1 44871657 RIRQEEMYLGRXNU-UHFFFAOYSA-N 493.629 4.046 0 40 JIAB CCOc1cccc(-c2noc(Cn3c(=O)n(-c4cccc(C)c4)c(=O)c4sccc43)n2)c1 48986966 QHLRXDMYQROLCY-UHFFFAOYSA-N 460.515 4.019 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Cl)c2=O)cc1C 57426925 PZBFJQICYNSCPG-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491891 ZMALHOPCNJPKBQ-INIZCTEOSA-N 467.978 4.005 0 40 JIAB O=C(Cn1ncn2nc(-c3ccc(Br)cc3)cc2c1=O)Nc1cc(Cl)cc(Cl)c1 67208307 WHVBXWKPUTWXBW-UHFFFAOYSA-N 493.148 4.266 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)c1OC 67217440 CJKGNUINWDZOMU-UHFFFAOYSA-N 499.589 4.320 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F)Nc1ccc2c(c1)CCC2 89814060 VYSBAEMIASJTTK-UHFFFAOYSA-N 456.514 4.283 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)cc2OC)cc1 96114959 KCOOFAKNTJALDQ-RDGATRHJSA-N 473.481 4.350 0 40 JIAB biogenic CC(C)c1ccc(N2C(=O)[C@@H]3[C@@H](N=NN3Cc3nc(-c4ccc(Br)cc4)no3)C2=O)cc1 101086230 OGQKTNZLJNMBCX-MOPGFXCFSA-N 495.337 4.116 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3/C=C/c2ccccc2)cc1Cl 102810962 XXELECFFNYMHKC-DYLHUKMJSA-N 450.882 4.446 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)c1 107790008 YMHCDTUXVOJPQR-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)cc1 107818224 ZBFHWPIWTJOTKC-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 108078255 VDCKZPFROQBYTE-INIZCTEOSA-N 455.559 4.276 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 138992902 VWGQPPFNHRHGOP-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB C[C@@H](NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222693830 XVILJAMAGMINOR-CQSZACIVSA-N 487.405 4.188 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222874768 BUJJFDWBYDIKFE-HSZRJFAPSA-N 473.573 4.141 0 40 JIAB C[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222990231 PTKAEUTWCLZEID-MRXNPFEDSA-N 450.551 4.267 0 40 JIAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1 223276263 NOCUUQSMEOGZSK-HHHXNRCGSA-N 474.601 4.031 0 40 JIAB COCCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503429 PTKBWJFXHXEHOF-SANMLTNESA-N 464.537 4.127 0 40 JIAB Cc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 224336593 OTWGIHBYSLMIJY-UHFFFAOYSA-N 450.601 4.121 0 40 JIAB CCCC[C@@H](CC)CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2cc(C)ccc2O1 224516626 IEYNHBDOWNOFPV-DVECYGJZSA-N 474.623 4.293 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)NCc3ccc(CN4CCCCC4)cc3)ccc21 224540381 CTOPMPJRDDQMIT-UHFFFAOYSA-N 459.637 4.108 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCCC3)c2)c2ccccc2)cc1 224650446 QZKABTOOMSFQAK-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c1C 224704472 UMLNPSQIZSFZSD-SFHVURJKSA-N 461.400 4.387 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)cc1C 224892636 XCNFABMLSMJZIP-UHFFFAOYSA-N 488.556 4.357 0 40 JIAB COc1ccccc1CCN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccccc1)O2 257284058 PBBYXEXNSUYZIB-MUUNZHRXSA-N 459.542 4.401 0 40 JIAB COc1cccc(CC(=O)N2CCC3(CC2)C[C@H](Cc2cccc(F)c2)N(CC(C)C)C3=O)c1 257287777 PRMNDUPKMLXXAD-DEOSSOPVSA-N 466.597 4.485 0 40 JIAB CC(C)(C)c1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)[nH]n1 257291870 QIZDTAJMWBCEAB-UGKGYDQZSA-N 452.599 4.020 0 40 JIAB CCCOc1ccc(C(=O)O)cc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 257294079 QSHVZMGMKKXPCZ-FBLLAGFSSA-N 459.514 4.163 0 40 JIAB COc1ccc(Cl)cc1-c1nnc(S/C(=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)o1 408633053 LEXDRWDKACOLRL-LZNAANCOSA-N 484.921 4.498 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408637178 GMLHBTQTGDAJIZ-WIYYLYMNSA-N 481.545 4.210 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc6ccccc56)C4)c3)C(=O)[C@H]21 408656379 HQLLJXVDSCLRFL-GVVXZHHHSA-N 494.547 4.500 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)c1C 408657350 PFUKSHZDPURHMF-AEFFLSMTSA-N 473.367 4.157 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408663574 QATNUCFMGGIHMU-ISZNXKAUSA-N 487.339 4.324 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 408878900 DOMKDTSRDNTDML-SQWSFHKJSA-N 488.396 4.126 0 40 JIAB CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3ccc(Br)cc23)C1=O 409140159 FHBNRVRLAWVLJJ-MFOYZWKCSA-N 462.369 4.082 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409271763 MVAJXKORBJVMSN-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CN1C(=O)c2ccc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)cc2C1=O 508769403 KRXGLLWDWSRUNI-LQGLAIQGSA-N 481.552 4.478 0 40 JIAB CSC[C@H](C(=O)Nc1ccc2[nH]c(-c3ccc(F)cc3)nc2c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O 518245558 XPDNAALIBDYNRD-DBXWQHBBSA-N 480.565 4.214 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cccc3[nH]ccc23)c2c(O)cc(C)oc2=O)c(OC)c1OC 524730936 CUXDHRHUVRAUJZ-KRWDZBQOSA-N 478.501 4.322 0 40 JIAB biogenic COCCn1ccc2c(NC(=O)CN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cccc21 604418656 VYRGWTINNLZNMV-AREMUKBSSA-N 480.524 4.041 0 40 JIAB CCCN1CCCCCCCN(C(=O)c2cn(C)nn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582600 PDRCLEONWFPHMT-NOZRDPDXSA-N 481.641 4.464 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)cn1 2037845378 BFSPNBJYKKPTTD-HSZRJFAPSA-N 456.546 4.103 0 40 JIAB COc1ccc2[nH]c(CN3CCCCCc4cc(F)ccc4OC[C@@H](O)[C@@H](O)CC3)cc2c1 2037972645 OTLVJVTUZUKZRY-LOSJGSFVSA-N 456.558 4.035 0 40 JIAB COc1cc2cc(CN(Cc3cccs3)C(=S)NCc3ccco3)c(=O)[nH]c2cc1OC 895981 XUZHKDRSCWSRPZ-UHFFFAOYSA-N 469.588 4.277 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2C[C@H]2CCCO2)c(C)c1 923556 HHSKCCYWRZYGQQ-HXUWFJFHSA-N 467.595 4.122 0 40 JIAB Cc1cccc(-n2cccc2/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c1 980974 AODIKWUHIXPYDC-HKOYGPOVSA-N 486.597 4.171 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 1362189 QOEIGFMLMKAVCA-HXUWFJFHSA-N 451.575 4.134 0 40 JIAB CCSc1nnc(C(F)F)n1NC(=O)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 2793495 JTFWMCRINZPZHG-UHFFFAOYSA-N 483.426 4.440 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)cc1 3247606 WQJBLJYHAGWYJD-NRFANRHFSA-N 462.527 4.005 0 40 JIAB O=C(Nc1ccc(OC(F)F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260671 BITARACNFRDPMK-NRFANRHFSA-N 476.476 4.181 0 40 JIAB C[C@H](C(=O)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)N1C(=O)c2ccccc2C1=O 8433301 OPIPATXDKPOTDT-MRXNPFEDSA-N 487.581 4.180 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2CC=C(c3ccccc3)CC2)ccc1C 8684414 JDDOFJFMUWAPCW-HXUWFJFHSA-N 455.624 4.142 0 40 JIAB Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)c(C)c1 8724892 NZXZPLYHNUINNR-INIZCTEOSA-N 480.619 4.431 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2Cc2ccco2)c1 8777396 VEKSCZUFPAJVDX-UHFFFAOYSA-N 470.938 4.255 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1F 9174167 ZXEHMGUYVPPRNO-UHFFFAOYSA-N 464.559 4.433 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1cc(C)cc(C)c1 9232137 PUHDIWQFGCLMNV-UHFFFAOYSA-N 453.276 4.137 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9236749 KPTFAVPMLLIWDY-MSOLQXFVSA-N 474.384 4.064 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9295284 NIJAXEKHMOJAJQ-GOTSBHOMSA-N 491.548 4.403 0 40 JIAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccccc2OC(F)F)NC(=S)N1 9441137 CTJZFJHSQSNSDM-MRXNPFEDSA-N 468.323 4.482 0 40 JIAB COc1cc(-c2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)o2)cc(OC)c1OC 9496025 XOZWUVXFYFMQCZ-HXUWFJFHSA-N 455.536 4.218 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(CCCc2ccccc2)c(=O)n1C 9519280 QUVLONNFUFQGDA-QGZVFWFLSA-N 477.996 4.279 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1 9666066 RTKFLQVVRGHAPW-XMMPIXPASA-N 485.613 4.355 0 40 JIAB C[C@H](NC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1 9782837 OHARNEUGVZRCLN-HNNXBMFYSA-N 450.482 4.404 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnnn2-c2ccccc2C)cc1 9798986 LTPIJPUSEOMFLQ-UHFFFAOYSA-N 451.577 4.366 0 40 JIAB CCOc1ccc(CN2CCC(C(=O)N3CCN(c4ccccc4OCC)CC3)CC2)cc1OC 9849492 HUFLANWMQWZXTM-UHFFFAOYSA-N 481.637 4.053 0 40 JIAB Cc1cccc(CCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 10110698 FCLFWBLMAHTCQL-UHFFFAOYSA-N 462.921 4.182 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(CCc3cccs3)C2=S)cc1 12420773 VWNUVVCNZSOZCE-OAQYLSRUSA-N 483.590 4.469 0 40 JIAB O=C(Nc1nc2ccc3ccccc3c2s1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 12821176 LSUJKIHPUQTADC-QGZVFWFLSA-N 467.572 4.159 0 40 JIAB Brc1ccc(-c2csc3ncnc(NC[C@@H]([C@H]4CCOC4)N4CCOCC4)c23)cc1 12858191 QWGBPGOTLDUCCK-LPHOPBHVSA-N 489.439 4.270 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 12885162 KNQQDZSJTJASFL-LADGPHEKSA-N 467.481 4.358 0 40 JIAB biogenic CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 13030842 ICVIDQKSAMPHGK-MUUNZHRXSA-N 496.615 4.252 0 40 JIAB Cc1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1S(=O)(=O)Nc1ccc(Cl)cc1 13163292 RAYRHFUQSKKBRA-UHFFFAOYSA-N 485.949 4.386 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507605 KTNAIUIGCGVCOB-XMMPIXPASA-N 463.534 4.134 0 40 JIAB COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 13582990 SFGIAKIABAPWEY-UHFFFAOYSA-N 472.950 4.228 0 40 JIAB O=C(NCCCN1CCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 13668844 IMTAFJAEDMXJJC-XMMPIXPASA-N 458.027 4.330 0 40 JIAB CC[C@H](C(=O)NCCSCc1ccccc1C)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714578 BWBMTVMUANRRCL-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 14155799 KCXHUSUMEYSJKJ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1nnc2sc(-c3cccc(NC(=S)NC(=O)c4ccc(OCC(C)C)cc4)c3)nn12 14271429 YDNAWCMBVXUGRB-UHFFFAOYSA-N 466.592 4.323 0 40 JIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14397259 GXXRQBJLGZIPOT-JOCHJYFZSA-N 458.511 4.431 0 40 JIAB CCOC(=O)c1c(NC(=O)CNc2cccc(Cl)c2C)sc(C(=O)OCCOC)c1C 15290652 FLEHUXFREGKPSN-UHFFFAOYSA-N 468.959 4.049 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCC(=O)OC)c(Br)c3)S2)cc1 16161876 INOSJNPUYYIJCC-PETIARSGSA-N 477.380 4.163 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1nnc(C34CC5CC(CC(C5)C3)C4)s1)C2=O 16695650 BMENCYGIYOFQOW-KWSFQYPVSA-N 485.654 4.081 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1cccc2ccccc12 17840947 CXAKRKMNNTWEEZ-MRXNPFEDSA-N 458.530 4.396 0 40 JIAB COc1ccc(-c2nnc(CSc3nc(-c4cc(Cl)ccc4OC)n[nH]3)o2)cc1OC 19929206 AQDZHIBMSBGOTH-UHFFFAOYSA-N 459.915 4.493 0 40 JIAB COc1ccc(OCc2nnc(SCc3nnc(-c4ccc(OC)c(OC)c4)o3)o2)cc1 19929336 FOOPYMIZYIRZRQ-UHFFFAOYSA-N 456.480 4.017 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)cc12 20079485 WLWDVMJDJOAVKL-AREMUKBSSA-N 489.668 4.286 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(F)cc1)C3 20412578 YATQEJDWOPYOPI-UHFFFAOYSA-N 453.510 4.439 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 22079359 SWDULMUSUFCJBI-UHFFFAOYSA-N 490.025 4.393 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 22232881 WGQRTBNGQYRPFM-VWLOTQADSA-N 482.577 4.365 0 40 JIAB Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22627202 REQDKKTWBSLSHO-IBGZPJMESA-N 459.497 4.134 0 40 JIAB O=C(c1cccs1)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)CC1 23260150 WDTCXTIWNUTFCC-KRWDZBQOSA-N 470.645 4.007 0 40 JIAB CCOc1ccc([C@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1OC 25044086 PTGXIFVPZNYZIP-SANMLTNESA-N 474.601 4.493 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2nc3ccccc3s2)c1 28469401 GBFQWVGLOPZCKF-UHFFFAOYSA-N 486.663 4.498 0 40 JIAB Cc1csc(SCc2ccccc2C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)n1 29205764 KZSQAHQBOGLGMB-UHFFFAOYSA-N 484.622 4.279 0 40 JIAB O=C(c1cc(Br)ccc1F)N1CCN(Cc2csc(-c3ccco3)n2)CC1 29230531 GJIGGJCYUIEDOH-UHFFFAOYSA-N 450.333 4.263 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1 30871389 SDYIESSJJYAGOO-UHFFFAOYSA-N 450.988 4.232 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCC[C@@H]3c3ccc(OC)c(OC)c3)o2)cc1 32904678 TZNRTTLVIAFWLW-GOSISDBHSA-N 455.536 4.218 0 40 JIAB Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(F)cc3)nc12 33026272 FAHUBAGLBBEMGX-UHFFFAOYSA-N 455.536 4.235 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(Sc4ccccc4)nc4ccccc4n3c2=O)cc1C 33262564 JRDLTGMBVLJQMF-UHFFFAOYSA-N 455.543 4.451 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2OC)cc1 33383742 LFCSORNUEMRKQX-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)OCO4)nc3ccccc3c2=O)cc1OC 33472685 SGQAYEIEBSGXAJ-UHFFFAOYSA-N 476.510 4.107 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCc2ccccc2)n1C 33572155 FAYDENNAPYCSRJ-FQEVSTJZSA-N 472.014 4.004 0 40 JIAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)NCc1ccc(F)cc1 35533912 SIKPNKDPTGDSNH-UHFFFAOYSA-N 465.579 4.197 0 40 JIAB CC(C)=CCSc1nnc(-c2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1-c1ccccc1 36393542 UESQBRQISZOBTL-UHFFFAOYSA-N 484.647 4.322 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)Sc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)C1 36484872 ZEGNMKDDKHIKBU-OTWHNJEPSA-N 475.618 4.078 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ccnn2C(C)C)ccc1OCCOc1ccccc1 40159286 FOFUNSTWWRPIKX-UHFFFAOYSA-N 467.522 4.116 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)c(C)c1 40894217 IPBIHCYXGQMXKB-UHFFFAOYSA-N 450.604 4.482 0 40 JIAB COc1ccc2nc([S@](=O)Cc3ncc(COC(=O)c4ccccc4C)c(OC)c3C)[nH]c2c1 44136640 QANBBKVJRGFSTF-UMSFTDKQSA-N 479.558 4.257 0 40 JIAB in-vitro Cc1ccc(CNC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C2CC2)cc1 64987294 KNQFPCPOVQKUEV-UHFFFAOYSA-N 450.564 4.158 0 40 JIAB COc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)cc1 67207817 GPTPKWJSBGUQCD-UHFFFAOYSA-N 485.313 4.432 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67218967 UAVOBXNPZOWFDU-UHFFFAOYSA-N 488.935 4.376 0 40 JIAB Cc1cccc(Cl)c1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219551 WCDNVTXODZQSHP-UHFFFAOYSA-N 483.933 4.459 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)NCc1ccccc1Cl 67291948 ZMDARCOGHQGMIH-UHFFFAOYSA-N 487.943 4.122 0 40 JIAB Cc1ccc(NC(=O)C[C@H]2SC3=NCN(c4cccc(Br)c4)CN3C2=O)c(C)c1 72333641 ATEYWZDJNRNSAY-GOSISDBHSA-N 473.396 4.130 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3cccc(OC)c3)C2)cc1 79112476 DGMOOKXHTNMENA-OAQYLSRUSA-N 453.520 4.041 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(C)ccc21 100873289 CFMVJXMEIYBLHG-VZCXRCSSSA-N 466.344 4.393 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 102181343 DDOWOFDZEVBMHL-AJHHTPGJSA-N 469.445 4.308 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 223181827 LCBPHPQOGJXSHL-IBGZPJMESA-N 467.791 4.343 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1Cl 224144490 QPUMLSBROTUJIZ-UHFFFAOYSA-N 471.406 4.285 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(=O)N1CCCCC1 224321987 MUQVFHYWAMTMFC-UHFFFAOYSA-N 462.637 4.009 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1ccc(Cl)cc1C(F)(F)F 224919836 BUBIXSPEHBJPET-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3Cl)ccc21 225052020 GZTYHRGLYSEEKA-UHFFFAOYSA-N 473.963 4.307 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)cc1 225385332 UDNJKDOEZDGWCX-QZTJIDSGSA-N 465.025 4.345 0 40 JIAB COc1cccc(-c2noc(CN(C)C(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)n2)c1 225590180 KMVRZENGKJUMOB-UHFFFAOYSA-N 472.948 4.408 0 40 JIAB C[C@H](C(=O)NCCSC1CCCC1)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 225882318 UXEOHCVHZCLNFY-GFCCVEGCSA-N 472.982 4.305 0 40 JIAB O=C(O)c1sc([C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)nc1CCc1ccc(F)cc1 257277489 NYDSSWYIGHRUHG-LJQANCHMSA-N 478.542 4.431 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 260408785 LZSXIKIUYOOKMU-NBGIEHNGSA-N 466.603 4.454 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408534038 SCLSDURIBFOUHD-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2)cc1 408558256 QQUIPVUPFJBXJP-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2cccc(F)c2)cc1 408580111 QBNOUSJJWYCEMF-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)CCc2ccccc2)cc1 408608230 KYPPRPUACYIRRY-JOCHJYFZSA-N 480.630 4.066 0 40 JIAB Cc1ccc(C)c(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)c1 408616753 BRQDLXHEKVEZOX-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)Cc1ccccc1 408635672 GZBNVPWTHWLNGJ-UHFFFAOYSA-N 480.920 4.456 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Br)c(C)c1 409159669 RSILBIUYNQEOJI-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB CCOc1cc(C)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1C(C)C 409243849 VGDFOZMDEMAIPX-DEDYPNTBSA-N 451.523 4.057 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C1=O 409244792 IVPXABCBHCFUIO-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 409339193 SQRQSSOPWWNAMH-AWEZNQCLSA-N 457.987 4.253 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c1C 409342843 CTZFXOAXYHYMBJ-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@](C(=O)O)(c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585262968 SADOUVJURDEHSO-HSZRJFAPSA-N 456.930 4.403 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCCN3CCOCC3)cc2)c(OC)c1 639401671 DQZDPHPXVPAVAP-HHHXNRCGSA-N 489.572 4.186 0 40 JIAB CCCn1ccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCN(C)C3=O)CC2)n1 643562051 MIGYCTLMHAEYND-UHFFFAOYSA-N 466.626 4.169 0 40 JIAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H]5CC[C@H]4[C@@H]4CN(Cc6ccccc6)C[C@@H]54)c3)cc21 656427693 QGPWHBGXDGRTLA-DSYNPFFXSA-N 493.611 4.324 0 40 JIAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@H](O)COc1cc(Cl)cc(Cl)c1 1655325460 DOXFPSPMHOYLCA-IBGZPJMESA-N 450.366 4.178 0 40 JIAB O=S(=O)(CCc1ccc2c(c1)CCO2)N(Cc1cc(Br)ccc1F)C1CC1 1666812838 CNHYSQNHMFGIRH-UHFFFAOYSA-N 454.361 4.060 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)N(Cc1ccc(OC)c(OC)c1)c1nccs1 876971 RRPYDBNGFUCOCI-UHFFFAOYSA-N 455.536 4.121 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@@H]3C)cc2c1 893096 MYUWGQSGCYMKGK-QYBDOPJKSA-N 478.556 4.112 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 923411 OYKDUYLUZVRWCW-HSZRJFAPSA-N 468.619 4.440 0 40 JIAB CC(C)c1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 933192 QGRCMRKBVSEJGW-UHFFFAOYSA-N 464.653 4.194 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc43)cc2c1 1224742 RHFLWABBLWEIEO-DEOSSOPVSA-N 456.550 4.181 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@H]3C)cc2c1 1224917 MYUWGQSGCYMKGK-WXTAPIANSA-N 478.556 4.112 0 40 JIAB COc1cc(C2=C(C)[C@@H]3CN(CC=C3c3ccc(Cl)cc3)C2)c(S(=O)(=O)O)cc1OC 1652338 AJRJLOQSWBKZCW-IBGZPJMESA-N 461.967 4.406 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccc(C)cc3)ccc12 2093240 YNTBWIBTGJZAAA-DEOSSOPVSA-N 491.565 4.159 0 40 JIAB biogenic CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 2104032 VTYPCESUVMJVHC-WXVAWEFUSA-N 475.589 4.450 0 40 JIAB biogenic Cc1noc(C)c1COc1cccc(C(=O)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1 2638737 CNOXAUQZWIVKHY-XKZIYDEJSA-N 495.532 4.476 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2ccc(OC(F)F)cc2)C1=O)c1ccc2ccccc2n1 2658447 XOGLJQHXGPGSSS-UYRXBGFRSA-N 469.469 4.303 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3cc4c(cc3c2=O)OCCO4)cc1 2692198 FMUMXKOKVZEJDT-UHFFFAOYSA-N 457.482 4.069 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1ccccc1 2890466 RXIKFYLIMONHRG-HXUWFJFHSA-N 455.352 4.443 0 40 JIAB COc1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 6144328 JRTRINVTXYLSFO-SFHVURJKSA-N 482.558 4.297 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1 8568497 NQMAMMRMEPKPNZ-UHFFFAOYSA-N 462.531 4.250 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8708806 KUUXISMDTKOHPX-UHFFFAOYSA-N 498.988 4.183 0 40 JIAB C[C@@H](NC(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccc2c(c1)CCCC2 8750289 YEALZCAULMPSOF-XMSQKQJNSA-N 477.630 4.424 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nc3ccc(OC)cc3[nH]2)cc1 8759231 OPIKORBUKLFSLJ-UHFFFAOYSA-N 490.585 4.283 0 40 JIAB Cc1c(CC(=O)N[C@@H](CSCc2ccccc2)C(=O)O)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 8765257 SGZOEZUTFWMORF-NRFANRHFSA-N 495.597 4.250 0 40 JIAB biogenic O=C(CSc1nc(CC(=O)N2CCN(c3ccccc3)CC2)cs1)Nc1ccc(Cl)cc1 8852244 TUKIARYEOGYKCR-UHFFFAOYSA-N 487.050 4.419 0 40 JIAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2cccs2)CC1 8862209 CQLVXHMTJKAYPX-UHFFFAOYSA-N 479.583 4.217 0 40 JIAB CCOc1ccc([C@@H]2C/C(=C3\C(=O)NC(=O)N(Cc4ccccc4)C3=O)NN2c2ccccc2)cc1 9128700 HZXYCVLOKQDWCS-MYXKAAJQSA-N 482.540 4.074 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4C)cc3)C2)cc1 9232206 KCHJWDRAGAFHSL-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB O=C(NCc1ccco1)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(Cl)cc1 9238810 BHUYCZDQYKHDPW-RBUKOAKNSA-N 451.939 4.267 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)OCc3nc(N)nc(Nc4ccccc4)n3)c2Cl)cc1 9245200 RNZBYUHWQCAASO-UHFFFAOYSA-N 463.929 4.069 0 40 JIAB COc1ccccc1NC(=O)C[C@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1 9427296 RTAYHEOJOMBNTA-HOJAQTOUSA-N 470.957 4.021 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)c2c(NC(=O)c3ccco3)scc12 9518554 RPRLYMWRBOKSPH-UHFFFAOYSA-N 493.419 4.368 0 40 JIAB COc1ccc(-c2nc3scc(CCNC(=O)CCCc4ccccc4)n3n2)cc1OC 9568943 GVJDZAHKXIVMNA-UHFFFAOYSA-N 450.564 4.157 0 40 JIAB O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9578303 QBIZGNQHRUZORY-UHFFFAOYSA-N 465.351 4.260 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCOc3ccccc3C)ccc2OC)cc1 9590929 QJQSSDFTSCASQS-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 9663742 PEKNKAOPBFAIAA-UHFFFAOYSA-N 484.961 4.439 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 9671144 VZQWLUOYKGKSDL-UHFFFAOYSA-N 465.575 4.373 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)Nc1cc(F)ccc1F 9750715 PCALKDVUOJAACN-CQSZACIVSA-N 471.485 4.331 0 40 JIAB CN(C)CCN(Cc1ccccc1)C(=O)/C(=C\c1cccc(Br)c1)n1ccccc1=O 9762512 LDTKGWARKWJILC-PTGBLXJZSA-N 480.406 4.199 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1OC 9892381 FANLPPLENHITAJ-JOCHJYFZSA-N 473.529 4.113 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(Cl)c2)cc1 9974151 FIUSSOCZKATDJS-FGZHOGPDSA-N 495.915 4.431 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c(OC)c1 10314256 WQFVUSMRADYWHG-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 10442811 AZLHDTZRXYBVEC-UHFFFAOYSA-N 492.903 4.249 0 40 JIAB Cc1cc(NC(=O)CCCc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(F)cc4)c3n2)n1 11027464 CWNIHJUHXLYJAN-UHFFFAOYSA-N 471.496 4.116 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)NC3c4ccccc4-c4ccccc43)C2=O)cc1 11077203 OVLTURYHWZNOLA-MUUNZHRXSA-N 453.542 4.463 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 11514916 HCAKHADGPBKOLU-QGZVFWFLSA-N 460.486 4.250 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 11696244 GPSMAPCPEYIBTF-INIZCTEOSA-N 482.587 4.089 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 11696246 AREOJVFRJYXJDT-SFHVURJKSA-N 495.630 4.146 0 40 JIAB O=C(CSc1cc(C(F)(F)F)c2cc3c(cc2n1)OCO3)NCc1ccc(C(=O)O)cc1 12139473 MNYKYTXOSKVBMW-UHFFFAOYSA-N 464.421 4.089 0 40 JIAB C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)n1C)C(=O)NC(=O)NC1CC1 12469064 QTJZMMHIEPPEOS-TZMCWYRMSA-N 461.657 4.163 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccc(OC)c(OC)c2)cc1 12591167 NQAOHBKZFTUEKV-HSZRJFAPSA-N 474.513 4.247 0 40 JIAB COc1cccc([C@@H](NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1 12629845 UJUJPPKXSIUEDJ-QGZVFWFLSA-N 459.877 4.169 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(N2C(=O)C[C@@]2(/C=C/c2ccccc2)C(=O)NC2CCCC2)cc1 12645625 WGINECZFPIFOMC-BHGWFCOTSA-N 495.645 4.011 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C1=O 12804499 TYVBRRMBGWKJPB-HHHXNRCGSA-N 483.503 4.181 0 40 JIAB CCOc1cc(C(=O)Nc2cccc(-c3nn4cnnc4s3)c2)cc(OCC)c1OCC 12856252 KSJNAYCYYXRQRK-UHFFFAOYSA-N 453.524 4.301 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 12986424 BBBORKTVKDAVAJ-UHFFFAOYSA-N 465.358 4.400 0 40 JIAB Cc1cccc2c(=O)n(CCC(=O)Nc3ccnn3Cc3cccc(Cl)c3Cl)cnc12 13011076 RNYPBSAZGHAGGZ-UHFFFAOYSA-N 456.333 4.285 0 40 JIAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 13029153 MMRPNEOQHZXDLC-UHFFFAOYSA-N 472.607 4.230 0 40 JIAB O=C(CN1CCN(C(=S)Nc2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 13069643 CTTTWEWCNNURPQ-UHFFFAOYSA-N 456.921 4.312 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3)nnc12 13085698 DMSSAOSCEBUOJK-QZTJIDSGSA-N 476.606 4.204 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)c1 13096526 KSJSMZKPRWENSC-JOCHJYFZSA-N 468.575 4.231 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)c1 13507524 ZHXIXABVJMXUBL-RUZDIDTESA-N 477.561 4.443 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1 13507860 DASUFRPILICZAI-RUZDIDTESA-N 477.561 4.130 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1 13585480 HZCPQQXOXITAOM-RUZDIDTESA-N 494.613 4.065 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2cc(C)cc(C)c2)cc1 13668788 SBYJEJJEWAEVJW-UHFFFAOYSA-N 471.667 4.045 0 40 JIAB Cc1cccc(CCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 13672140 ZCABZELVUAQMJX-UHFFFAOYSA-N 466.603 4.089 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)COc2ccccc2C(=O)NCc2ccccc2)c1 14021815 YQCGMIPJXFPRKI-DEOSSOPVSA-N 474.557 4.376 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCS[C@H]3c3ccccc3F)nc2c1 14129402 KNNZOGOPILSYLF-IBGZPJMESA-N 466.581 4.127 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 15161617 BFQIMEGLSGCXCR-UHFFFAOYSA-N 484.725 4.027 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c(C)c1 15181968 ASQLGDUMDGPQOY-KRWDZBQOSA-N 478.998 4.315 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2cc(Cl)ccc2OC)c2cccs2)cc1 15780805 QTOIGFVDCDBRGR-HXUWFJFHSA-N 465.980 4.364 0 40 JIAB C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 16047147 SIKOOCYWNFJIPZ-HZPDHXFCSA-N 493.387 4.272 0 40 JIAB O=S(=O)(NNC1=N[C@H](c2ccccc2)c2cc(Cl)ccc2N1)c1ccc(Br)cc1 16478503 GRIARPLIVUKYNU-LJQANCHMSA-N 491.798 4.457 0 40 JIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 16846380 RBVWMFJQCHKWSO-UHFFFAOYSA-N 476.023 4.473 0 40 JIAB COc1ccc(NC(=O)C[C@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936037 RQOFHTQVUJSROH-HSZRJFAPSA-N 454.548 4.094 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC(C)CC4)cc3)cc2)n1 20049602 ZCFBLGYSLFNJTL-UHFFFAOYSA-N 479.606 4.070 0 40 JIAB O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccc(I)c1 20457100 AKCPAPBOYAEPLU-UHFFFAOYSA-N 478.311 4.170 0 40 JIAB Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n(-c2nc3ccccc3s2)n1 21684487 XYKTYKAPEAPJLV-INIZCTEOSA-N 495.630 4.463 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc3ccccc23)nc1O 21882689 ODVUTXXBNYXACD-UHFFFAOYSA-N 459.531 4.395 0 40 JIAB COc1ccc(C(=O)CCC(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1OC 21964851 BOROWVLYYYPTTR-UHFFFAOYSA-N 464.484 4.030 0 40 JIAB COc1cc(CN(C(=O)COc2ccc(Cl)cc2C)C2CCCCC2)ccc1OCC(N)=O 22711137 ZAPDOVYYYXMBKC-UHFFFAOYSA-N 474.985 4.261 0 40 JIAB CN1CCc2nc(NC(=O)C[C@@H](NC(=O)c3ccccc3Cl)c3ccccc3)sc2C1 23607872 GRJAQLIHKCQBEP-LJQANCHMSA-N 454.983 4.284 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)c1 23851939 ZPCAMCCYCDMFMC-DEOSSOPVSA-N 471.557 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)c1c(C)noc1C 24101706 FUPHIXRKNAVTRD-UHFFFAOYSA-N 489.497 4.220 0 40 JIAB CCC[C@H](C)NC(=O)COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1 24155398 MROZLEAWPZWQTH-YPAAYVHUSA-N 482.577 4.036 0 40 JIAB COc1cc([C@H]2c3c(-c4cc(Cl)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O 27740704 NJEHUVNHKIDSPG-QHCPKHFHSA-N 462.893 4.290 0 40 JIAB Cc1ccc2nc(COc3cccc(C(=O)NCc4cccc(CN5CCCC5=O)c4)c3)cn2c1 29419331 XUVASDJMQBCMBB-UHFFFAOYSA-N 468.557 4.274 0 40 JIAB C[C@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)o1 32970146 WLKDQEPHWZXVER-WFXMFSGNSA-N 481.014 4.127 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1 32978703 BBDDSDQJJMMWOC-UHFFFAOYSA-N 455.460 4.433 0 40 JIAB Cc1ccc(CNC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1 33265067 RRUFLQONUHPPER-UHFFFAOYSA-N 460.559 4.112 0 40 JIAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCc5cc(F)cc(F)c5)CC4)nccn3n2)c1 33266707 XIADAUMTCYTYFQ-UHFFFAOYSA-N 477.515 4.216 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1 37203360 ORCRCVHTOMUVRA-ABYGYWHVSA-N 485.584 4.488 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)ccc1Cl 38771683 QFVLASTXVYUMAN-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB O=C(NCCSc1ncc(C(F)(F)F)cc1Cl)[C@H]1CCCN1C(=O)c1ccccc1 40058785 HQUNPDCBLKIFIG-MRXNPFEDSA-N 457.905 4.267 0 40 JIAB O=C(NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1)c1ccccc1C(F)(F)F 41089890 XJLSXDNKGDOJSZ-UHFFFAOYSA-N 464.856 4.420 0 40 JIAB CCOc1ccc(-n2c(CN[C@@H](CN3CCOCC3)c3ccc(C)cc3)nc3ccccc3c2=O)cc1 49581354 MGJHMZHRINUHOB-NDEPHWFRSA-N 498.627 4.256 0 40 JIAB CC(C)[C@@H](NCC(=O)N(CC(=O)Nc1ccccc1)Cc1ccco1)c1ccc2c(c1)OCCCO2 49600785 UOGNIGNUGWANHT-MUUNZHRXSA-N 491.588 4.395 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O 57493466 DOJJPGIVLQWVAE-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCc4cc(F)cc(F)c4)ccn3n2)cc1 67260988 NGHMYAZWYDGYTD-UHFFFAOYSA-N 450.489 4.271 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4cccnc4)no3)c3ccccc32)cc1C 67318330 NRPPAZTUWPZFRH-UHFFFAOYSA-N 451.486 4.369 0 40 JIAB Cc1cccnc1NC(=O)[C@@H]1CCCN(C(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)C1 70019590 HSYTVLPCDZOIDM-HSZRJFAPSA-N 484.600 4.273 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1 96116109 GVMWCLOYHHNGHQ-SQJMNOBHSA-N 487.464 4.071 0 40 JIAB biogenic CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2cccc(OCc3cccnc3)c2)CCO1 96118379 XWLBVPUCOICEHP-AVRDEDQJSA-N 480.590 4.468 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101078208 FDMIDSMXACLHQP-DWBHWTKOSA-N 491.385 4.052 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)ccc1OC 102701429 XENMXNXHQDFLNU-ROQCDXFCSA-N 470.635 4.461 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 105878528 OPIFHVWFXPFXSL-OHFALNGGSA-N 459.439 4.335 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C2=O)o1 109287148 OLCBFBXIWOGCFD-PDGQHHTCSA-N 454.523 4.460 0 40 JIAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118912557 QBYUNVOYXHFVKC-UEEKSPEJSA-N 483.715 4.427 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)c1 197761082 MJHVRVPPPUHBOM-GTWFGUSFSA-N 466.562 4.033 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 222570010 GGZXPCYOVLXDPH-OAHLLOKOSA-N 467.791 4.261 0 40 JIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 222733737 SZXMHPNDTIYWJA-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1cccc2ccccc12)c1ccc(Cl)cc1 223558093 JLKDLGUTPMQZAQ-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1 223560330 KFIIGXNYNRQWOG-XTEPFMGCSA-N 472.585 4.303 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 223885354 NGAQNPDKYRWGLU-UHFFFAOYSA-N 496.629 4.179 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224308087 DQEBKRGGRMMEIH-OAQYLSRUSA-N 467.031 4.377 0 40 JIAB CCCOc1ccccc1CCCNC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225037696 GERTXSDAUQSNOZ-UHFFFAOYSA-N 468.566 4.049 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 225591160 DYOWPUAWDCLTIP-UHFFFAOYSA-N 492.922 4.356 0 40 JIAB Cn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3Cl)ccc21 225673899 YQTFEXDYISWGAD-UHFFFAOYSA-N 463.433 4.119 0 40 JIAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225880481 YAAPNRKZODTRPF-VQTJNVASSA-N 453.004 4.469 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2ccc(Cl)cc2)c1 226021911 YLPGHERLXBPRPB-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB CCn1cc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c(C)n1 257305437 SPZFOYKGXWQKBH-SANMLTNESA-N 489.060 4.083 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 260795948 NGAOPKRHWWHMLL-KBMIEXCESA-N 464.587 4.391 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 408576379 XTCJXIJTKPXCFS-UHFFFAOYSA-N 453.926 4.391 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c1 408584530 QWRMOQAZYZFFNQ-UHFFFAOYSA-N 494.613 4.010 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2cc(C)ccc2OC)cc1 408588429 WFVHRZBNRVMNBK-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408591033 HWPZGTOFDUNYPD-MRXNPFEDSA-N 486.977 4.275 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408612253 UQAJFYASZQDDRY-MDWZMJQESA-N 489.641 4.124 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1ccc(Cl)cc1 408643088 FMOWUKODLMZCBC-IAGOWNOFSA-N 459.329 4.409 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408651124 MZJDUNOMBIBSAX-POAQFYNOSA-N 452.938 4.310 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408670893 XPRIRFCMJBQJEP-CALCHBBNSA-N 474.435 4.181 0 40 JIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)N2CCN(Cc3ccccc3)CC2)cc1 408677072 PVAMVKIJMQRXGJ-UHFFFAOYSA-N 453.542 4.142 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)ccc1OCc1ccncc1 409166536 CYIXZUGZMBWVDU-LPYMAVHISA-N 493.516 4.483 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)c(C)c1 409178082 JFXITOPQMDRPFW-RQZCQDPDSA-N 461.337 4.447 0 40 JIAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 409204528 IDHDBEZDSUFYMI-UHFFFAOYSA-N 497.798 4.203 0 40 JIAB Cc1ccc(NC(=O)N(C)C[C@@H](O)COc2ccc(C(F)(F)F)cc2)c(OC[C@@H]2CCCO2)c1 517110378 FBKHEYYWLJQNDI-QUCCMNQESA-N 482.499 4.475 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCC(=O)Nc3ccc(C)cc3Cl)cc2)cc1 521533154 NIKCBQYWWYKDRL-UHFFFAOYSA-N 485.993 4.150 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1CCC[C@H](Cc2ccc3ncccc3c2)C1 585261977 BBRRPDSFWYMCBM-JOCHJYFZSA-N 457.574 4.331 0 40 JIAB COc1cc(-c2noc(CCCC(=O)N3CCCC[C@@H]3c3cccnc3)n2)cc(OC)c1OC 604404506 OVHAVYBXDMKLDL-LJQANCHMSA-N 466.538 4.234 0 40 JIAB biogenic CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3ccccc3)Cc3ccccc31)N2C(=O)COC 643580514 YVDKFADTRJRWAI-RPBOFIJWSA-N 463.622 4.232 0 40 JIAB CCNC(=S)NC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 715619 OECRXBMSXXBQDK-UHFFFAOYSA-N 454.555 4.395 0 40 JIAB Cc1cc2cc(CN(Cc3cccnc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1C 927138 RLGNJTZWYQFKRY-UHFFFAOYSA-N 457.582 4.234 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 1518106 UTDAZDOJAMLROL-UHFFFAOYSA-N 466.382 4.075 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1c[nH]c2ccccc12 2974410 BEYBFOGNHICPSX-UHFFFAOYSA-N 478.574 4.188 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)N1CCN(C(=O)c2ccco2)CC1 3266897 QRQAYKSBPNIJRJ-ZHACJKMWSA-N 458.543 4.192 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4cc(=O)oc5cc(O)ccc45)nnc23)c1 3335862 PJZKJQZFLZAPIG-UHFFFAOYSA-N 498.520 4.146 0 40 JIAB CCOc1ccccc1[C@@H]1Nn2c(nnc2C(F)(F)F)S[C@H]1C(=O)c1ccc2c(c1)OCCO2 3338021 LUGUAAMZZOZUAH-PKOBYXMFSA-N 492.479 4.109 0 40 JIAB COc1cccc(/C=C(/C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc2)c1 3515162 DUVQPMRHRMVXLN-TTXZLZEXSA-N 459.498 4.213 0 40 JIAB CCN(CC)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1 6193410 QLDCUYCLMICXKF-SFHVURJKSA-N 480.634 4.036 0 40 JIAB O=C1N(c2ccc(Br)cc2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1 8441046 SWWUPASRDOMLLD-HZPDHXFCSA-N 476.179 4.368 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2cccnc2)ccc1N1CCCC1 8706605 OUEJBRVMHVFNIC-UHFFFAOYSA-N 480.590 4.063 0 40 JIAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(Br)c(O)c(Br)c2)N1 8762907 BQZNNKBCIMLNHM-CABCVRRESA-N 466.129 4.087 0 40 JIAB biogenic O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)OCc1nnc(-c2ccc(Br)cc2)o1 8825778 OPSWRVNZGJCUDH-UHFFFAOYSA-N 488.382 4.265 0 40 JIAB CCOc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O 8845723 BVPCWGHWNIGWDR-VWLOTQADSA-N 456.502 4.335 0 40 JIAB O=C(c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl)N(Cc1ccccc1)c1ccccn1 8846084 SFQUDBWBRNSESD-UHFFFAOYSA-N 496.951 4.485 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCc1c[nH]c2ccccc12 8861391 NQKRFXFHCCJAEY-UHFFFAOYSA-N 453.608 4.024 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 8875159 DZWXOCNWORARQR-REIAIGDLSA-N 498.557 4.009 0 40 JIAB CCCOc1ccc(CN(C(=O)c2nc(SCCC)ncc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 8916803 LWFUEANJFUMPBE-KRWDZBQOSA-N 498.070 4.250 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 9111689 ZGZWJTQMOSGVOS-DEOSSOPVSA-N 486.494 4.028 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3c(=O)oc4cc(Br)ccc43)n2)cc1 9226843 KZPPTNMKXLHEES-UHFFFAOYSA-N 460.309 4.128 0 40 JIAB O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 9226959 AJVAEAARRGCPOW-UHFFFAOYSA-N 473.963 4.156 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2 9239504 KWTQXRRSWPVMFI-SFTDATJTSA-N 453.568 4.036 0 40 JIAB Cc1ccc(-c2nc(CC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cs2)cc1 9257415 KCPWTXAIPNEVSZ-UHFFFAOYSA-N 463.559 4.267 0 40 JIAB CCOc1ccccc1C(=O)NCC(=O)O[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 9339480 FCOOMWGJDVAWQL-AREMUKBSSA-N 456.498 4.464 0 40 JIAB COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)s2)cc1 9368320 UDFGNCWIQHBPFM-UHFFFAOYSA-N 493.408 4.221 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C1 9404053 DKEWMVHVUZJREZ-HZPDHXFCSA-N 456.593 4.124 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cccc(C(F)(F)F)c1 9440126 HGYMRACQTSLAKC-UHFFFAOYSA-N 496.482 4.135 0 40 JIAB O=C1CCc2cc(C(=O)CSc3nnc(N4CCCC4)n3-c3ccccc3Cl)ccc2N1 9512657 PQHWBDXNBMVKTR-UHFFFAOYSA-N 467.982 4.381 0 40 JIAB O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9585887 XIGHBYGKYCQZPG-UHFFFAOYSA-N 456.951 4.280 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1ccc2c(c1)OCCO2 9634381 MJIXYXFJPDDQKQ-KRWDZBQOSA-N 473.558 4.070 0 40 JIAB COc1cccc(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2)c1 9640794 BPUMOPMEEYNMNR-QHCPKHFHSA-N 483.615 4.347 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@H]2CS[C@@]3(c4ccccc4)CCC(=O)N23)cs1 9729912 FTIVPXFDKRNVLG-PXDATVDWSA-N 493.610 4.462 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(COC(=O)CCC(=O)c3ccc(Cl)cc3)nnc12 9951545 JHNKIRVANFKPJS-UHFFFAOYSA-N 480.952 4.450 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nc2ccc(Br)cc2c1=O 9987579 IURKGENJPWWYGQ-UHFFFAOYSA-N 462.369 4.227 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(F)cc3)/c(=N/NS(=O)(=O)c3ccc(C)c(C)c3)oc12 12437678 SVUGQEOTTPVWKA-FVDSYPCUSA-N 495.532 4.244 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)nn2c1=O 12600935 SYHKIWZUOKMAIB-INIZCTEOSA-N 489.623 4.042 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)[C@@H](c3ccco3)C2)cc1 12766075 FUPHGPLPPXPDEU-JOCHJYFZSA-N 458.470 4.460 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSCc1cccc(Cl)c1 12770134 UMNBMKCIWOIFCZ-UHFFFAOYSA-N 499.054 4.020 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 12797986 ACWKDWUGLFDPOD-ZIAGYGMSSA-N 452.374 4.048 0 40 JIAB O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1cccc(S(=O)(=O)N2CCCC2)c1 12799049 XOTPLDGQGUTUEG-UHFFFAOYSA-N 472.636 4.043 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1Br 12906756 OWQCLRPMXWGUBM-MRXNPFEDSA-N 491.451 4.216 0 40 JIAB CCOc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 13038464 KXXVCXJJHOFEBK-JWQCQUIFSA-N 466.541 4.462 0 40 JIAB CCN(CC(=O)NCc1ccc(F)cc1)Cn1nc(-c2cccc(Cl)c2)n(CC)c1=S 13072826 RTOIRXYLAUZYOH-UHFFFAOYSA-N 461.994 4.489 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)c2ccccc2O1 13114253 ZRRRZPGLIRWPRF-DEOSSOPVSA-N 457.505 4.447 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 13499433 HQENXTPNTOTHKF-JTHBVZDNSA-N 466.630 4.409 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506126 GHCWLWTUOBIYLC-QFIPXVFZSA-N 467.616 4.373 0 40 JIAB O=C(NCc1ccco1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Br)cc1 13583926 FXDOBBDDCAWRJL-UHFFFAOYSA-N 475.364 4.114 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)NC(C)C 13680047 MMLOZIZBSSTYKG-UHFFFAOYSA-N 452.576 4.225 0 40 JIAB O=C(/C=C/c1ccccc1Cl)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 13811235 APCMNNPQQIDVPU-GFOMBABLSA-N 468.800 4.332 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cc(C)ccc3C)ncc2S1(=O)=O 15731763 MCDVYNRJRSTALT-UHFFFAOYSA-N 454.577 4.020 0 40 JIAB COc1ccc(NC(=O)[C@@H]2[C@@H]3C(=O)N(c4cc(C)cc(C)c4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16001961 FSRFOSZQIFSTDH-YAOOYPAMSA-N 493.563 4.466 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1 16876781 BNIYYIBPWFJCBF-UHFFFAOYSA-N 477.590 4.318 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1 20006923 PGTHSHLYVIFLHF-QFIPXVFZSA-N 452.576 4.149 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(Br)c1 20024533 JRUNTNQNFFTDAQ-INIZCTEOSA-N 465.413 4.044 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2 20467742 JMGIEDVOXYSIST-UHFFFAOYSA-N 454.983 4.433 0 40 JIAB COc1cccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)c1 23157909 MEQPGDGIVSWZHZ-HXUWFJFHSA-N 469.998 4.378 0 40 JIAB CCOc1c(Cl)cc(/C=C/C(=O)N[C@@H](c2cc(OC)cc(OC)c2)c2nccn2C)cc1OC 24022612 KSGOHIJILMQTDP-MNQSQUENSA-N 485.968 4.417 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1 24920271 FSUHEBNBGNDHQW-UHFFFAOYSA-N 465.348 4.224 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)NCCc1ccc(OC)c(OC)c1 24965175 RDBHFZPMICWYQT-UHFFFAOYSA-N 479.533 4.338 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3ncc(Br)cc3[nH]2)sc2c1CCC2 32738727 XKCLNQGITTVOLW-UHFFFAOYSA-N 481.397 4.178 0 40 JIAB COc1ccc(-c2cc3ncnc(NCC[C@](O)(c4nccn4C)C(F)(F)F)c3s2)cc1 32927066 ICDNBSYGZCMHJO-FQEVSTJZSA-N 463.485 4.353 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)[C@H](C(C)C)n1cnc2ccccc21 32932141 FTLZBYQCQJQKQE-QHCPKHFHSA-N 472.611 4.301 0 40 JIAB O=C(Oc1ccc(Cl)cc1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 33502509 PLGZXUHVILBGAS-UHFFFAOYSA-N 471.962 4.171 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)C(C)C)cc1 39656610 YFJIIQHQJVNXGN-QFIPXVFZSA-N 457.910 4.261 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)NCc2cccc(NC(=O)c3cccnc3)c2)cc1 40087207 VRDARSCALHNJGC-UHFFFAOYSA-N 470.529 4.377 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1C 44845079 QBYARTWAGNRNDO-IBGZPJMESA-N 460.596 4.201 0 40 JIAB Cc1cc(C)c2c(n1)nn1c(N3CCN(CCOc4ccc(Cl)cc4)CC3)cc(C)nc21 54284468 UPBRPVCRIGFIQS-UHFFFAOYSA-N 450.974 4.057 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)OC(C)C)c3)n2C)c1C 59176334 JMCSHQMOODTCSU-UHFFFAOYSA-N 468.579 4.307 0 40 JIAB O=S(=O)(c1ccc(-c2csc(Nc3cccc4ncccc34)n2)cc1)N1CCOCC1 62581035 RYFBNUCTBHOQLB-UHFFFAOYSA-N 452.561 4.123 0 40 JIAB CCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(Cc3ccc(F)cc3)c(=O)c21 65329820 IEVYKZSVMJUABR-UHFFFAOYSA-N 466.538 4.222 0 40 JIAB Cc1nc(-c2cccc(F)c2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1CCO 67316724 MSJNRGBLKZIGRH-UHFFFAOYSA-N 483.849 4.204 0 40 JIAB C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3cccc4[nH]ccc34)o2)c1 95493439 QGSUJFJNIKHZDK-ZDUSSCGKSA-N 495.465 4.053 0 40 JIAB Cc1ccc(C)c(N2N=C(C(=O)Nc3ccc(C(=O)N4CC(=O)Nc5ccccc54)cc3)CCC2=O)c1 107745930 BXDPMMHBDZOGJT-UHFFFAOYSA-N 495.539 4.024 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)ccc1OC 108897351 GZSMURFRUMXOSK-MSQSPTIYSA-N 472.607 4.449 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 138792672 GFYTYKVIAOSIQX-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB COc1ccc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1I 222583269 LMSYFVKCEOWMQG-YMRXKLBXSA-N 451.333 4.284 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccccc2Cl)[C@@H](C)C(=O)NCC(C)C)cc1OC 224236213 GSAVPNRLBBFROD-SFHVURJKSA-N 461.002 4.479 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 224394799 HKUIBSROXHZMPZ-GOSISDBHSA-N 453.366 4.324 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccccc1CN1CCCC1 224777238 ONGLVIOEKXHUGN-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 225513079 PLTQVKHRLTVPJK-BVZFJXPGSA-N 480.586 4.091 0 40 JIAB COc1ccc2c(c1)CCC[C@@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225750938 LEHJILSIAFKANT-QFIPXVFZSA-N 480.611 4.476 0 40 JIAB C[C@H]1CCCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccccc3)n2)C1 225928209 YSSSPEPYYWTGGY-INIZCTEOSA-N 451.625 4.141 0 40 JIAB Cc1cc(O)cc(=O)n1CCCC(=O)N1CCC[C@H]1c1cncc(Cc2cccc(Cl)c2)n1 257202563 AMIYHMYAYPKYTA-QHCPKHFHSA-N 466.969 4.040 0 40 JIAB O=C(CN1C[C@H](OCc2ccccc2)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 257232471 GKZOXGQIJGNCBD-OZXSUGGESA-N 481.593 4.262 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H]2c2nc(N(C)C)ncc2-c2ccccc2)cccc1N1CCOCC1 257244671 IMIFICIOYRHAOF-RUZDIDTESA-N 471.605 4.332 0 40 JIAB Cc1c[nH]c(-c2nccnc2C[C@@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257320905 VZEYEAPNLIFTSM-FQEVSTJZSA-N 470.552 4.395 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(C2)CN(c2ccc(C)cc2)C(=O)O3)cc1OCc1ccccn1 257342088 ZNBDILHKRLCAJU-HHHXNRCGSA-N 473.529 4.219 0 40 JIAB COC(=O)[C@@H]1CN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1 260830687 QABCKDIPWGMUAM-KKSFZXQISA-N 463.361 4.173 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 408557684 OGYQKSGMWSNUPX-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1 408615760 RUHMFCLMYRMFEV-HXUWFJFHSA-N 459.521 4.310 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1F 408636119 SZCLMAHCKIBCCK-UHFFFAOYSA-N 472.513 4.432 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(CC)cc2)cc1 408663780 NTNPZCXGRXAYII-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB COc1ccc(CCNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409062194 PLYPGCNEFOZCJA-UHFFFAOYSA-N 480.630 4.170 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 409307094 QYOZXTPPMHVHDA-PMACEKPBSA-N 483.398 4.030 0 40 JIAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 409315813 OQKLZPXJLJCMLO-UHFFFAOYSA-N 493.368 4.234 0 40 JIAB COc1ccc([C@@]2(O)CC[C@@H]3CN(C(=O)C4(c5ccc(Cl)cc5)CCOCC4)C[C@@H]32)cc1 585262163 ZKCLQWAVFHOPFD-LZECLLPCSA-N 455.982 4.153 0 40 JIAB COc1cccc(F)c1-c1ccc(CC2(C(=O)N(C)C3CCN(C)CC3)CCOCC2)cc1 585262959 FWCQGBUXXSONFO-UHFFFAOYSA-N 454.586 4.393 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N(C)C)C12CCN(Cc1ccc(Cl)cc1)CC2 1549168779 ZEADOVALWPVHJR-HSZRJFAPSA-N 454.014 4.411 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc2c1 911895 RJAUDUPXEJGJCK-SANMLTNESA-N 496.546 4.253 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@H](CC)C2 1003042 ISBRJJVZSHATOQ-NSHDSACASA-N 463.510 4.376 0 40 JIAB O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCOCC1 1094914 DRWMPFGZZFJTCO-UHFFFAOYSA-N 469.613 4.127 0 40 JIAB COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 2136782 XOMQERYBMDFBAG-SFQUDFHCSA-N 481.599 4.047 0 40 JIAB in-vitro CCOC(=O)C1=NN(c2ccc(Cl)cc2)C2=NC(C)=C(C(=O)OCC)[C@@H](c3ccccc3)N12 2181288 GUJAFHFTSNLAFJ-HXUWFJFHSA-N 466.925 4.287 0 40 JIAB Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1-c1cccc(Cl)c1 2282001 GKEAAIQVEMAQDY-UHFFFAOYSA-N 471.904 4.468 0 40 JIAB COc1cc(C(=O)Nc2nc3ccccc3s2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 2617793 XBMCQNAKQBLZLW-UHFFFAOYSA-N 473.510 4.362 0 40 JIAB COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cc(C)ccc2OC)c1 2955412 ZKBZTSDDSCNYHK-SGEDCAFJSA-N 459.502 4.439 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(Nc4cccc(C)c4C)s3)nc2c1 3401186 KGBOYJXYYVIQAR-UHFFFAOYSA-N 453.549 4.214 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 3404487 CNDOYIBHIRWAKP-UHFFFAOYSA-N 464.971 4.334 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 3417469 OOWKODIYGAGZDA-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB CCCCn1c(CCC(=O)Nc2cc(C)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 6147600 OUZCPBMZJJRTIA-UHFFFAOYSA-N 498.649 4.045 0 40 JIAB CC(C)c1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 8680809 BOFPCOSMZMKRIS-AREMUKBSSA-N 488.588 4.361 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc(OC)cc2)s1 8912456 VRUPUZHCCZYLSF-UHFFFAOYSA-N 487.024 4.044 0 40 JIAB COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(C(=O)O)c1OC 9033275 XRPQLPMHAJMQSR-AVRWGWEMSA-N 474.469 4.373 0 40 JIAB biogenic C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)c2C(N)=O)C1 9056292 AMAHTISOUPMKKW-CYBMUJFWSA-N 467.620 4.161 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)cccc3s2)cc1 9065782 NSTGQAWRXNYGIL-PZJWPPBQSA-N 499.658 4.278 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(N(C)C)cc2)ccc1N1CCCC1 9120634 SZTKQFVXSADZDS-UHFFFAOYSA-N 494.617 4.415 0 40 JIAB CC(=O)Oc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 9198167 XCQJPFYZGUWPNJ-OAHLLOKOSA-N 470.938 4.198 0 40 JIAB C[C@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C1 9292906 HSLAZUIPCGAZEQ-AWEZNQCLSA-N 470.360 4.040 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@H](C)NC(=O)c1ccccc1F 9303206 JHWHWQFLUAGTRE-GXTWGEPZSA-N 476.603 4.121 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)CSc1nnc(Cc2ccccc2)n1C 9304886 GZYJAPNXWOPTPA-UHFFFAOYSA-N 492.386 4.358 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc2c1CCS(=O)(=O)C2 9376262 JGBWBOGWOOPXIS-UHFFFAOYSA-N 486.011 4.155 0 40 JIAB O=c1cc(CSc2nc3ccccc3s2)nc(N2CCN(c3ccc(F)cc3)CC2)[nH]1 9426370 LXERPVKWVOODNC-UHFFFAOYSA-N 453.568 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc2)cc1 9441538 NNVGTQKHAIDYFN-UHFFFAOYSA-N 481.593 4.068 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 9443533 VJOSLHCWXMKMRL-UHFFFAOYSA-N 497.592 4.296 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1 9506868 CMGQDKPALGGEQK-UHFFFAOYSA-N 454.573 4.300 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ncnc2sc(-c3ccccc3)cc12 9514465 VWPVADHTZJRQEL-GOSISDBHSA-N 467.620 4.168 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cn(Cc2ccccc2)nc1-c1cccnc1 9579204 XAFNAKRORSYAQP-UHFFFAOYSA-N 487.585 4.030 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N4CCS[C@@H]4c4ccccc4F)C3=O)ccc2c1 9609982 JYTHZMLMUREJEE-ZEQKJWHPSA-N 493.560 4.029 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 9633022 QXROHWRSSBGSQB-IBGZPJMESA-N 462.930 4.016 0 40 JIAB O=C([C@@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCOCC1 9666871 NXAZEVMSCQJQJQ-KRWDZBQOSA-N 460.353 4.191 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@@H]2c2ccccc2OC)cc1 9671134 BRBXFFCUCPJXMV-AMGIVPHBSA-N 488.540 4.233 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(OC)c(C)c(OC)c2)c1 9703762 XHCWANQEKPENBS-UHFFFAOYSA-N 484.574 4.488 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2-n2cccc2)cc1 9738061 XXRPCUDOVBGOOD-UHFFFAOYSA-N 483.981 4.383 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3ccccc3CSc3nc(C)cs3)nc2c1 9962979 ALVNYZUKHGXISZ-UHFFFAOYSA-N 481.555 4.124 0 40 JIAB CCOc1cc2c(cc1NC(=O)COc1cccc(I)c1)O[C@@H](C)C2 10856216 NVMCQRVPYFXJIG-LBPRGKRZSA-N 453.276 4.031 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(NC(=O)c3ccco3)s2)sc2c1CCC2 11024256 XMGMEQBWLJVZDO-JTQLQIEISA-N 492.604 4.230 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3C(=O)c3ccccc3)CC2)cc1 11131743 PEXGEQCHFZMZLZ-UHFFFAOYSA-N 492.597 4.274 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)NCc1ccc(N2CCCC2=O)cc1 12377103 GNFCAGRWXPXCDY-UHFFFAOYSA-N 473.558 4.063 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c1 12813541 DQXDTLHJIYCLCQ-UHFFFAOYSA-N 493.629 4.361 0 40 JIAB Cc1ccc(NC(=O)CCc2nc(-c3ccc(F)cc3)no2)cc1S(=O)(=O)N1CCCCCC1 12873477 PVIXBSHAKSMDPN-UHFFFAOYSA-N 486.569 4.320 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)CC(=O)N(C)C(c1ccccc1)c1ccccc1 13003177 BXSNEPKDIGBDGU-UHFFFAOYSA-N 451.517 4.473 0 40 JIAB CC(C)(C)c1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 13059594 RCVHXKITCKHJIV-UHFFFAOYSA-N 498.567 4.305 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c1 13070416 WKJDUXAUFBSUKA-HNNXBMFYSA-N 474.485 4.258 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)[C@@H](C)Oc4ccccc4)c3)nc2s1 13368200 PYMSVDAPJVXLQL-QGZVFWFLSA-N 478.574 4.335 0 40 JIAB CC(C)c1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1 13501732 WISUBUJWGAYZNG-UHFFFAOYSA-N 456.612 4.467 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506152 SLBJZWJPOAHFKV-DEOSSOPVSA-N 479.577 4.450 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cccc(C(F)(F)F)c2)c2nnnn2Cc2ccc(F)cc2)CC1 13561860 MXWHTOTWPZHNFV-OAQYLSRUSA-N 491.489 4.244 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2cccc(C(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 13584989 CXVTVJAEJKKQMU-UHFFFAOYSA-N 452.532 4.122 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)N3CCS[C@@H]3c3ccccc3F)nc2c1 14129401 KNNZOGOPILSYLF-LJQANCHMSA-N 466.581 4.127 0 40 JIAB O=c1c2ccc(Cl)cc2ncn1C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 14703529 WBGRIHNOHPDBAX-HXUWFJFHSA-N 456.876 4.495 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)c2)C[C@@H](C)O1 15649291 WCKIGQWCKYWCLQ-GASCZTMLSA-N 471.406 4.064 0 40 JIAB O=S(=O)(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccccc1 16124517 CKULHDTVRJWLRI-UHFFFAOYSA-N 456.467 4.307 0 40 JIAB O=C(Cn1c(=O)oc2cc(Br)ccc21)Nc1nnc(SCc2ccccc2)s1 16480882 XJVYYIROHOVDOG-UHFFFAOYSA-N 477.365 4.140 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(C)c4)c3N)n2)cc1 17052824 AMWHMDLMNRKKSE-UHFFFAOYSA-N 464.551 4.168 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nc(-c2ccc(Br)s2)cs1 17191158 SEDHFWUZUVDFRI-UHFFFAOYSA-N 457.396 4.437 0 40 JIAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)Nc1cccc(C(F)(F)F)c1 18967748 OYAXVPWXMGOTIS-UHFFFAOYSA-N 473.451 4.327 0 40 JIAB O[C@H](COc1ccc2cc(Br)ccc2c1)CN1CCN(c2ccc(F)cc2)CC1 19831833 OIMFMRRATPQUES-QFIPXVFZSA-N 459.359 4.303 0 40 JIAB CCc1cc([C@H](c2ccc(F)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 19880684 ALGFONOIJDGYHL-DEOSSOPVSA-N 467.610 4.401 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(C)ccc1OC 20006920 CBVKYXQJJUURHZ-QFIPXVFZSA-N 466.603 4.403 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1C 20009243 SQKVCGSRAKGXKF-YADARESESA-N 498.670 4.493 0 40 JIAB CCN1CCN(C[C@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)CC1 20828659 TWVJVHCTCLPIGE-CUBQBAPOSA-N 464.698 4.380 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 21805246 RSMGJPIUDNDORL-JOCHJYFZSA-N 463.534 4.078 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1 22247933 XNOLHWIMPCULSE-FTJBHMTQSA-N 478.614 4.169 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3C2)cc1Cl 22248180 FUNDPLPSOIYIEE-DEOSSOPVSA-N 499.032 4.213 0 40 JIAB O=C(CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1)c1ccccc1 22524933 RBJBIGYQPOUTAP-UHFFFAOYSA-N 491.638 4.432 0 40 JIAB O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)N1CCC(c2nc3ccccc3s2)CC1 22799464 FXDHBMXKKUGYPX-UHFFFAOYSA-N 499.080 4.352 0 40 JIAB CCOc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 23126141 SVVGIMRPQJJFOB-UHFFFAOYSA-N 450.882 4.256 0 40 JIAB O=C(NCCc1ccc2c(c1)OCCO2)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23820113 YNUGIOCJWOBTCD-UHFFFAOYSA-N 469.891 4.100 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3cc(-c4cccnc4)nc4ccccc34)CC2)cc1 23982763 LDVVJXHTBCHPBW-UHFFFAOYSA-N 468.557 4.142 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 27744870 UPEIUZMKNPENDU-IBGZPJMESA-N 497.573 4.318 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1)c1cccs1 30255581 YCYWWQLRZOHATE-UHFFFAOYSA-N 452.511 4.129 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C 32764852 VEQOJCAHUFPEIF-IIBYNOLFSA-N 485.606 4.153 0 40 JIAB CN1C(C(=O)NCCCc2ccccc2)=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 33022349 BBHHEKQTXDOVNJ-UHFFFAOYSA-N 466.990 4.483 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1OC 35999954 SWHBLQZHJDUBCA-MYCYEZBNSA-N 498.510 4.116 0 40 JIAB COc1ccccc1NC(=O)c1nc(-c2ccc(F)cc2)cc2c1nc(C)n2[C@H]1CCS(=O)(=O)C1 41105055 KXRFXHRGWYFERL-SFHVURJKSA-N 494.548 4.166 0 40 JIAB O=C(c1nnn(-c2ccc(F)cc2)c1-c1ccncc1)N1CCN(c2cccc(Cl)c2)CC1 48987924 RHGFMBLIMPPKHJ-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB CC(C)(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 57316500 QXFUIDGDKFBJBW-UHFFFAOYSA-N 473.042 4.090 0 40 JIAB COc1cc(OC)c2cc(C(=O)Nc3ccc(-c4csc(N5CCOCC5)n4)cc3)[nH]c2c1 57775303 PNLDYGATYCSVBZ-UHFFFAOYSA-N 464.547 4.398 0 40 JIAB Cc1nc([C@H](NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c2ccccc2)n[nH]1 62628393 ALQJZLWNLNMABW-CQSZACIVSA-N 476.183 4.250 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cnc3scc(-c4ccccc4Cl)n3c2=O)CC1 64788019 HCWPOLPRVXPKFS-UHFFFAOYSA-N 480.977 4.047 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccc2c(c1)OCCCO2 64987231 FBRKZVZATQBXAF-UHFFFAOYSA-N 493.358 4.276 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CCC(CO)CC3)cn2)[C@H]1c1ccccc1OC 65551292 GXKUTXTYQHBPSL-YIXXDRMTSA-N 494.636 4.017 0 40 JIAB Cc1ccc(NC(=O)NCCCNc2ccncc2)cc1NC(=O)NCCCNc1ccncc1 72278777 XGSLWICMKOUBSF-UHFFFAOYSA-N 476.585 4.032 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1CCCc3ccccc31)CC2 80357577 FYVNYXUOJKZNPV-DNQXCXABSA-N 479.621 4.380 0 40 JIAB biogenic Cc1ccc(Oc2ccc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)cc2)cc1 89637053 FPCMQYBSYVDCDY-UHFFFAOYSA-N 493.629 4.349 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)cc1 96114325 AFARCIDEYYVQQA-RDGATRHJSA-N 473.481 4.350 0 40 JIAB biogenic Cc1sc2nc(C(C)C)n3c(SCC(=O)N4CC(=O)Nc5ccccc54)nnc3c2c1C 100386544 FNZSOEKKZBZGLA-UHFFFAOYSA-N 466.592 4.157 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccccc3Cl)n2C)C(C)C)cc1 107634163 DDNVIBIDIZTLCA-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)c1 108077648 HWGWKIOPWXPWLY-UHFFFAOYSA-N 462.325 4.407 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1 165554451 QWFITDABUBOESN-UHFFFAOYSA-N 491.613 4.373 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)s1 222725163 ZTNOKQGRHOUIJG-OAHLLOKOSA-N 489.088 4.120 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1OC 222766384 NVYKYNRSJZAYKL-QFIPXVFZSA-N 474.601 4.413 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224102245 XMXXMVRFHZCJEP-FQEVSTJZSA-N 473.422 4.350 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 224151940 CAMKEBRPBQXIAN-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 225155375 DXESTDMWQFBHCH-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(C)c2C)cc1C 225266401 ZRXWLYWKSPNQFW-DNQXCXABSA-N 463.607 4.107 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C 225610541 MOQKXBMNHOPWHQ-DQEYMECFSA-N 495.624 4.287 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C 225693969 KGSOIOXYCMQLNH-KRWDZBQOSA-N 477.399 4.026 0 40 JIAB COc1cccc(OC)c1CNC(=O)CN(C1CCCCC1)S(=O)(=O)c1c(C)cc(C)cc1C 226042489 JIBMNRHZCSDMSH-UHFFFAOYSA-N 488.650 4.269 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)CN(C)Cc3ccc(F)cc3)C2)o1 257213477 CHSSKMZRVINOSJ-OAQYLSRUSA-N 451.542 4.251 0 40 JIAB Cc1cc(Nc2cc(C3CCN(C(=O)C4(NC(=O)OC(C)(C)C)CCCCC4)CC3)nc(C)n2)[nH]n1 257289926 QAVBCOJDOSJJNB-UHFFFAOYSA-N 497.644 4.494 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(F)c3)n2)c1 257299761 RRNBXUDDJUQKIG-RUZDIDTESA-N 458.537 4.306 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)c2ccc(OC)cc2)C1 260746306 RDOTXAIGQYWZTE-AEFFLSMTSA-N 481.014 4.025 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1C 260892622 ARQQROHAEJUVKT-MRXNPFEDSA-N 461.609 4.054 0 40 JIAB CN(C)C(=O)N1CCC[C@@H]1c1nc(C(=O)NCc2cccc(C(F)(F)F)c2)c2ccccn12 306132775 LRZIKKKCOQMJON-GOSISDBHSA-N 459.472 4.102 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1 408536125 YESWNGXIIVJKBD-UHFFFAOYSA-N 472.014 4.046 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(C(F)(F)F)c1 408648476 YLZDPHWCKGRQMW-UHFFFAOYSA-N 465.449 4.204 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C)cc3)CC2=O)cc1 408662782 PKRPFJBZWRCRGD-LJQANCHMSA-N 474.513 4.331 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(F)cc1 408705850 OQAWZMWACVPAEF-UHFFFAOYSA-N 459.008 4.075 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2)cc1 408706374 HNPFXBAAQACSBQ-MRXNPFEDSA-N 458.511 4.350 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)cc1OC 408804708 GUTQXNOIVIAWHJ-UHFFFAOYSA-N 461.947 4.362 0 40 JIAB Cc1cccc(C)c1N(CC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)S(C)(=O)=O 409140118 PYGJJSRVYSQOBD-FQEVSTJZSA-N 479.602 4.199 0 40 JIAB CCN1C(=O)/C(=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c2ccccc21 409218815 LBGSWKMWEDEZPF-ISLYRVAYSA-N 471.332 4.105 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3csc(C)n3)CCO2)C1=O 643556573 NBKPQLDRHOGXLZ-MHZLTWQESA-N 499.677 4.026 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)on1 643559541 QWEKZGNKEGLALP-AREMUKBSSA-N 453.583 4.478 0 40 JIAB Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@H]21 656425137 FKTXWADOLZHRKT-RIPKLYFCSA-N 494.643 4.196 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccccc2C(F)(F)F)C1)N1CCOCC1 2037905508 SWJKPCRHTCRYKG-VWLOTQADSA-N 490.522 4.256 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)c1 914503 HUXYFRJMYGTPPU-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccco3)n2C[C@H]2CCCO2)cc1Cl 923665 WNWWWZLBSYKPSK-GOSISDBHSA-N 476.002 4.033 0 40 JIAB Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc2c(c1)OCO2)C(C)C 1418907 KYYSNCVYRZDGFC-MHZLTWQESA-N 499.571 4.161 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C1=O)oc1ccccc12 2622816 UVDJCMKKFZWLPW-NRFANRHFSA-N 482.496 4.178 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 3316761 LFSYVAOXDSHULI-QGZVFWFLSA-N 498.988 4.300 0 40 JIAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6195323 KWWADSSDGRYZNG-UHFFFAOYSA-N 467.635 4.457 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 8670644 HNPIVTZFUROLQK-UHFFFAOYSA-N 459.424 4.326 0 40 JIAB aggregator CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1 8708149 OPDIXOWSOGNPEI-UHFFFAOYSA-N 455.502 4.198 0 40 JIAB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)Nc1ccc(C(N)=O)cc1 8719748 RWLOXGBCYGWELC-UHFFFAOYSA-N 458.543 4.378 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)c1ccccc1 8882246 BLFVKEQMCBIVGK-UHFFFAOYSA-N 485.323 4.136 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)[nH]n2)cc1 9014272 GZPAKLMBFXKQDT-SFHVURJKSA-N 468.579 4.296 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN1CCc2sccc2[C@H]1C1CC1 9052014 AAWOKYNMAQRGEP-XMMPIXPASA-N 473.664 4.179 0 40 JIAB COc1ccccc1-n1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1 9056130 KGLMEYOIUHBNKU-INIZCTEOSA-N 482.616 4.264 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1 9124141 RXVSMKQZPQLTFE-AWEZNQCLSA-N 474.970 4.251 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)ccc2=O)cc1 9205966 BJFVVVWECYXZQS-UHFFFAOYSA-N 488.569 4.008 0 40 JIAB CN(CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)Cc1ccccc1N1CCOCC1 9217648 HHWYNRSDOKHSAM-UHFFFAOYSA-N 451.567 4.025 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 9289797 XVOSZHGAYSMEME-ZDUSSCGKSA-N 479.031 4.074 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cc(Cl)ccc4C)n3N)[nH]n2)cc1 9448755 MSIDUYRDNLAQGL-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB C[C@H](NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)c1ccccc1 9534220 HKORBRVHXFTDSM-JZXOWHBKSA-N 483.659 4.484 0 40 JIAB C[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 9609768 CIMAHCGKZNVZLY-BEFAXECRSA-N 470.620 4.052 0 40 JIAB O=C([C@@H]1CCCN1C(=O)c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9684764 WJNUOXBKOLBKBV-SFHVURJKSA-N 454.573 4.419 0 40 JIAB O=C(NCCSc1ccccc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 10693238 BDGCLOXGCOMFAD-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2ccc(Cl)cc2)C2=NCCCN12)Nc1ccccc1F 12389336 WKQKPMRZEXARCG-UHFFFAOYSA-N 468.945 4.490 0 40 JIAB Cn1ccnc1SCc1nc2ccccc2c(=O)n1Cc1cc(Cl)c2c(c1)OCCCO2 12582599 CLYVEMSKDLAXEF-UHFFFAOYSA-N 468.966 4.285 0 40 JIAB CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NCc3ccc4c(c3)OCO4)c(=O)cc21 12654319 VNCNIXLPLVELFG-FQEVSTJZSA-N 490.556 4.287 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(F)cc2Br)c1 12785844 GRFVMWDABHEJFJ-UHFFFAOYSA-N 493.782 4.290 0 40 JIAB CC(C)[C@@H](C(=O)NCCc1ccc(Cl)cc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12875795 DEGRHCBWLSVNHB-CUNXSJBXSA-N 493.007 4.240 0 40 JIAB biogenic Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 12902949 JBSIJYNPKGGXLN-UHFFFAOYSA-N 471.966 4.126 0 40 JIAB Cc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)c3)n2)cc1 13056619 XZSZWWIKZPRZSO-IRXDYDNUSA-N 471.604 4.169 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1 13075663 DFZPGLZYVMNWLV-NTEUORMPSA-N 497.507 4.472 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13150836 VPSFAWSKIAKMOX-DEOSSOPVSA-N 476.602 4.096 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498530 SAFDYMZCBYAMLE-AZGAKELHSA-N 486.620 4.402 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507633 KEAQFGRYGLXILG-RUZDIDTESA-N 477.561 4.443 0 40 JIAB COC(=O)c1c(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)sc2c1CCCC2 13677318 HPXJBGUABDEXCP-CYBMUJFWSA-N 485.027 4.169 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)NCc1cccnc1 13683807 YRRVLPSKBQLDSJ-UHFFFAOYSA-N 474.742 4.445 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCCCOc3ccccc3)N(c3ccc(F)c(Cl)c3)[C@@H]2C1 13686040 VKBCZMMYYRLBHL-RTBURBONSA-N 454.976 4.023 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N1CCCCC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716740 URQBVBYTEMUYCK-QHCPKHFHSA-N 471.623 4.113 0 40 JIAB COc1ccc(Br)cc1C(=O)NCCCN(C)CCCN(C)Cc1ccccc1 13956831 PHXICNODYFDGFK-UHFFFAOYSA-N 462.432 4.032 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccco1 14124495 PYNOPOMYLODSMF-JOCHJYFZSA-N 494.507 4.046 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)on3)CC2)c1C 14306956 GCJWEYRYBNXRDP-UHFFFAOYSA-N 452.942 4.008 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)N1CCN(c2cccc(Cl)c2)CC1 15591138 DWVJPPBQYLUCGZ-UHFFFAOYSA-N 482.433 4.130 0 40 JIAB CSCC[C@H](NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)c1nc2ccccc2[nH]1 16645521 OWFCPRKNWFADHY-IBGZPJMESA-N 497.646 4.268 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 18244871 DAKLRVIWORURDB-NDXORKPFSA-N 480.948 4.287 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19522960 NYHSFIYYBBCNNQ-RUZDIDTESA-N 454.578 4.340 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20019844 GTEIIXZCDUFCSW-GOSISDBHSA-N 454.548 4.061 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Cl)ccc1OC(F)F 20133960 MHWOPFVPHPHPSZ-SFHVURJKSA-N 461.856 4.469 0 40 JIAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2N1S(=O)(=O)c1ccc(F)cc1 20449689 ACDKFTHBHONGHS-GOSISDBHSA-N 497.567 4.067 0 40 JIAB O=C(COCc1cc(-c2ccc3c(c2)OCO3)on1)Nc1ccccc1C(=O)c1ccccc1 20509247 YATHXNIEAKWBIT-UHFFFAOYSA-N 456.454 4.457 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(Br)ccc12)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 20722916 XUPOHJHOIKYWFL-SFHVURJKSA-N 483.288 4.292 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cccc(I)c3)n2)cc1 20765169 ZICMWBCZXYCNHV-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)C45CC6CC(CC(C6)C4)C5)c3)nc2s1 20859217 YDCDOILUDONUCH-UHFFFAOYSA-N 464.591 4.447 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)c1ccc(-n2cnnn2)cc1 21381349 NLUBDGZVDIFABP-UHFFFAOYSA-N 469.936 4.441 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)COc3cccc(C)c3C)cc(=O)n21 21797329 RPOVDZSSERTPRK-UHFFFAOYSA-N 477.590 4.228 0 40 JIAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN5CCC[C@@H]5C4)c(Cl)c3N2)cc1 22579716 QJNWUPKMMKZQKJ-ZACQAIPSSA-N 467.923 4.425 0 40 JIAB CC(C)(C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 22709918 PTPZJWWLTBDWHB-UHFFFAOYSA-N 473.820 4.208 0 40 JIAB CS(=O)(=O)c1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(-n4cccn4)cc3)cc2Cl)c1 22974930 AXMPIAXVTXFTHZ-UHFFFAOYSA-N 494.960 4.434 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)N[C@H](CC)c2ccc(C)cc2)n1Cc1ccccc1 24754061 SXTFZFSOWNZFQN-OAQYLSRUSA-N 466.607 4.100 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3nc(C)c(C)s3)c3ccccc3C(=O)N2C)cc1OC 40288388 RUJJITPMRWLFEM-NHCUHLMSSA-N 451.548 4.326 0 40 JIAB CSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1 41156889 WVBCOFDJYWEMPK-KRWDZBQOSA-N 461.374 4.485 0 40 JIAB COC(=O)CNC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 43774140 SIIYAXTXRXJKLF-UHFFFAOYSA-N 462.289 4.112 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)c1 45971291 RBHLOFRALAUEPG-UHFFFAOYSA-N 456.531 4.286 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)c1 57264357 BNWPCTTZNDPBSB-UHFFFAOYSA-N 483.616 4.264 0 40 JIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)NCc1cccc(CN2CCCCCC2)c1 58105013 LSNGXPYIASTPRR-UHFFFAOYSA-N 478.662 4.419 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3cccc(NC(=O)NCc4ccncc4)c3)c(=O)oc2c1 65575744 OMTTXMAZXWQUHZ-UHFFFAOYSA-N 486.528 4.398 0 40 JIAB Cc1cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccsc3c2=O)ccc1F 67217782 MXSDLTISQXVBDN-UHFFFAOYSA-N 469.519 4.354 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3sccc32)c(Br)c1 67217858 WFVRIINTRCUIGS-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@H]2c2cccc(O)c2)cc1OC 100956793 BNFLLENUFLBETF-AREMUKBSSA-N 471.513 4.293 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102739945 AUPQKCUGFNPISI-XPWALMASSA-N 464.905 4.414 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 222968794 SEHBNDWNRPUERW-UHFFFAOYSA-N 488.660 4.398 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223279740 WHQHNOAMGDVQCZ-SFHVURJKSA-N 451.350 4.208 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 223474229 XSEIIPPRNOLYOH-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223724964 NVAVHVNXGIQWHQ-JOCHJYFZSA-N 460.640 4.341 0 40 JIAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC2CCCC2)c1 224029263 JNKPANQIJWHONC-IBGZPJMESA-N 485.584 4.285 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 224505188 ZCKQVZJUHNQERI-GOSISDBHSA-N 461.400 4.060 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)cc1 224659128 NBMNCYJLOUDRIM-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(N2CCCC2)cc1 224910458 FJALATDFGXPGJD-UHFFFAOYSA-N 453.539 4.260 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)c1 224920210 ASYVLWMSVPXJQI-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225166266 BBWYFGLXRWUGHH-QZTJIDSGSA-N 458.986 4.376 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468784 HJFIEDNJRGAJAJ-UHFFFAOYSA-N 457.777 4.142 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225593996 QLRBNJKHRFONQC-VWLOTQADSA-N 472.585 4.085 0 40 JIAB S=C(NCc1ccc(Cl)cc1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1 225934125 LWMDGIQCLLGWIQ-UHFFFAOYSA-N 495.052 4.016 0 40 JIAB CCCOc1c(I)cc(C(=O)Nc2ccc(OC)cc2OC)cc1OC 408558528 UTAGVBABIMUQKR-UHFFFAOYSA-N 471.291 4.358 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408657028 IFKWMDICQDTREA-LKAMTWQESA-N 486.568 4.218 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OS(=O)(=O)c1ccccc1 408949566 FRIGBMLBCRHQPW-HMMYKYKNSA-N 479.510 4.206 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@@H]1c1ccccc1 408979334 BSRFLNGSLILYFN-YPKVGQCMSA-N 484.552 4.075 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)o3)C2=O)cc1C 409164251 FOZZHDLJJHTAQY-ZSOIEALJSA-N 482.299 4.176 0 40 JIAB CCn1cc(Cl)c(C(=O)N2CCC3(CCCCc4ccccc4OCCCC(=O)NC3)CC2)n1 643561819 INYCBUODPGFMLF-UHFFFAOYSA-N 487.044 4.481 0 40 JIAB O=C(N/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)N1CCOCC1)c1ccccc1 851323 ZGGVMGVHQWOVDD-LHLOQNFPSA-N 478.552 4.169 0 40 JIAB COc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2OC)cc1 907197 HIQLQQVBGGYONR-UHFFFAOYSA-N 489.601 4.305 0 40 JIAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)c1 921672 HXLIITCGYGRBCD-XMMPIXPASA-N 472.545 4.100 0 40 JIAB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OCc1ccccc1 959036 DCWJEYQTOSCXMT-FQEVSTJZSA-N 469.339 4.472 0 40 JIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O 2648806 ZPUUGFACBPUIIZ-IBGZPJMESA-N 484.322 4.170 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1 2691410 YZTJZIGMNHXUGY-UHFFFAOYSA-N 498.507 4.150 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@H]1c1cccc(OC)c1 2890373 YOELAPDOLJYUBV-OAQYLSRUSA-N 485.378 4.451 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)sc2c1CCCCC2 3293625 MJESXIFDGMYGRT-UHFFFAOYSA-N 492.026 4.160 0 40 JIAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1cccc(C)c1 3296804 OSTMEUCRDYSPRS-UHFFFAOYSA-N 477.590 4.276 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl)N1CCc2ccccc21 3410881 RCDIDBFIJWQWOJ-UHFFFAOYSA-N 482.005 4.054 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1 6078192 VVYLXSCXPQFVSL-UHFFFAOYSA-N 452.624 4.468 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(C)cc1 8603528 PLASISVPARCOEL-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB Cc1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1S(=O)(=O)N(C)C 8694043 HMEVYODEGHPDDI-QGOAFFKASA-N 490.628 4.091 0 40 JIAB aggregator O=C(CNc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8705599 LEQCHDXKPITSBH-UHFFFAOYSA-N 466.401 4.064 0 40 JIAB CS(=O)(=O)NCCc1ccc(C(=O)N[C@@H](CCCc2ccccc2)c2ccccc2)cc1 8736051 VSWDNXOMJHTCPK-VWLOTQADSA-N 450.604 4.272 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)c(C)c3)cc2Cl)CC1 8831626 CEJJEYAZCHUUEF-UHFFFAOYSA-N 459.015 4.142 0 40 JIAB CC(C)n1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2cc(Cl)ccc2c1=O 8855629 YWUCPKPCIDOGFS-UHFFFAOYSA-N 452.001 4.173 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccccc1Cl 8934326 CSGIXBBQAPHAOV-VOMPUTFMSA-N 473.381 4.105 0 40 JIAB O=C(c1ccc(OC(F)F)cc1)N1CCCc2cc(S(=O)(=O)N3CCCCC3)ccc21 9051073 QNSAJHCZZSHXAT-UHFFFAOYSA-N 450.507 4.056 0 40 JIAB O=c1cc(CSc2nnc(-c3ccccc3F)n2C2CC2)nc2ccc(Br)cn12 9119917 ZBKPWLSQVUFTGI-UHFFFAOYSA-N 472.343 4.482 0 40 JIAB CCOc1ccccc1N(C(=O)CN1C(=O)NC2(CCCC2)C1=O)c1nc2ccccc2s1 9125657 LCVYCYXKVMJKJP-UHFFFAOYSA-N 464.547 4.224 0 40 JIAB COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC 9216424 GSERGROVPXUNDV-VWLOTQADSA-N 498.583 4.151 0 40 JIAB O=C(Nc1ccc(CN2CCCC2)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9220132 GBKUTNZCGMPHDN-UHFFFAOYSA-N 479.558 4.064 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)c2)cc1 9283954 IRXMSJGVTRTFKL-DEOSSOPVSA-N 495.601 4.198 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccc(F)c2)cc1 9380942 SFOLICVCMNEHEG-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB CCOC(=O)Nc1ccc2c(CSc3nnnn3-c3ccccc3OCC)cc(=O)oc2c1 9390048 YGJBIJFJUONSRU-UHFFFAOYSA-N 467.507 4.028 0 40 JIAB CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCN(c2ccccc2F)CC1 9426867 BZFDHQHMSVUECS-UHFFFAOYSA-N 483.613 4.074 0 40 JIAB O=C(COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 9469511 BGKWCUYPXJAJBY-UHFFFAOYSA-N 476.373 4.356 0 40 JIAB Cc1ccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4Br)c3C)ns2)cc1 9638348 OYNYJBRCNUQGEP-UHFFFAOYSA-N 455.341 4.417 0 40 JIAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc1=O)CCCC2 9746954 KBMYEUVRLVSODC-UHFFFAOYSA-N 482.572 4.214 0 40 JIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@H]2c2cccs2)cc1 9778501 FBFSGTIRQHZGRH-CPJSRVTESA-N 486.597 4.436 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N1CCN(c2ccc(F)cc2)CC1 9798704 LWXRDSGUWHMCHO-UHFFFAOYSA-N 484.575 4.060 0 40 JIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc2nc(N3CCOCC3)sc2c1 9883100 IKIIKJJACZVXIH-UHFFFAOYSA-N 487.006 4.370 0 40 JIAB C[C@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)OCO2 9945444 HJBCVVALPQODIJ-AWEZNQCLSA-N 471.970 4.369 0 40 JIAB CCOC(=O)c1c(NC(=O)COc2ccc(I)cc2)sc(C)c1C 9968814 PLOZMSWULSGFBN-UHFFFAOYSA-N 459.305 4.164 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2cc(OC)c(OC)cc2s1 10067004 NPIRAXLCDCIZRU-UHFFFAOYSA-N 471.579 4.073 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 10078128 BKGBLWAHHRSDQG-UHFFFAOYSA-N 473.938 4.117 0 40 JIAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 10187695 FHFSSKXOQRVHFI-UHFFFAOYSA-N 481.599 4.406 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1 10365155 JWQBGSYYXFTXMB-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NCCC3=CCCCC3)c12 11696107 RFPDKGGORKMBNU-OAQYLSRUSA-N 478.618 4.387 0 40 JIAB O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)NCCc1ccc(Cl)cc1Cl 12324099 ANQZZZSHPBVREH-UHFFFAOYSA-N 470.403 4.152 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12556924 KRNVEXGAZRLNRC-QFIPXVFZSA-N 453.564 4.037 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@@H](c1ccccc1)c1cccs1 12873835 NAQCHPCOUGKPGN-VWLOTQADSA-N 499.658 4.249 0 40 JIAB CC(C)(C)c1cc(C(=O)N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)cc(C(C)(C)C)c1O 12993724 VSCSSNZSQWAWIE-UHFFFAOYSA-N 476.621 4.182 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccc(CC)cc1 13028884 IWLXRRIQNABJDV-MHZLTWQESA-N 491.636 4.049 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1 13096392 MWVQWPGYOGADKY-UHFFFAOYSA-N 473.602 4.326 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1OC 13149032 JPMYBZQPEKEKGE-UHFFFAOYSA-N 471.513 4.030 0 40 JIAB Brc1ccc(-c2nnc(CSc3nnc(NC[C@H]4CCCO4)s3)o2)cc1 13163450 NFLJWPBLVSFXMD-GFCCVEGCSA-N 454.375 4.234 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495831 WAUHLDQCJWPFGO-AHWVRZQESA-N 486.620 4.198 0 40 JIAB COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc3C2)cc1OC 13496241 SAWWFZOMTQCECS-VWLOTQADSA-N 459.525 4.025 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(Cc2ccccc2)C(=O)CCC(=O)Nc2nccs2)cc1 13501768 UVQXFYHKGGPQNU-XMMPIXPASA-N 494.617 4.165 0 40 JIAB O=C(CSc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1c(F)c(F)cc(F)c1F 13579637 GRJQJLUVUGFHJS-OKILXGFUSA-N 464.440 4.429 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14169778 IEDLZBOQULZNMH-CABCVRRESA-N 475.665 4.237 0 40 JIAB CCOc1cc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)ccc1OCC(=O)N1CCCCC1 15622006 ZYSYEQIWRSAZTL-UHFFFAOYSA-N 495.620 4.113 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(F)c3)nc2s1 15771862 RRRBXMTUWGNIQB-UHFFFAOYSA-N 480.521 4.098 0 40 JIAB COC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(C)c(C)c3)S(=O)(=O)c3ccccc32)c1 15826952 KEHIMHSTNXEHRR-UHFFFAOYSA-N 480.542 4.434 0 40 JIAB COc1cccc(CNC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC 16842127 KIKXCMWSRJNLFO-UHFFFAOYSA-N 496.567 4.042 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4ccc5c(c4)OCCO5)ccc32)c1-c1ccc(Cl)cc1 19821582 GZCPUWJBHSCYRR-UHFFFAOYSA-N 459.893 4.082 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20013752 ARWYPCBZGWXCBE-FQEVSTJZSA-N 482.602 4.081 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc(Br)cc1 20018734 VFYIPKOAILTTBP-MRXNPFEDSA-N 495.439 4.316 0 40 JIAB CCCOc1ccc(Br)cc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)Nc2nnnn21 20069198 ITEMIGDXVSLFMS-FQEVSTJZSA-N 484.354 4.257 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1 20418769 ZQLIBELLMOEVJE-ASSGYOTOSA-N 495.604 4.191 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 20494703 ACCUZNFTDBPEED-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)Nc1cc(C(F)(F)F)ccc1Cl 21131383 QWBUGYQGCQENPB-LLVKDONJSA-N 458.795 4.033 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2Cl)c1 21576482 FNXHTCRBHBILGP-UHFFFAOYSA-N 477.948 4.341 0 40 JIAB O=C(/C=C/c1ccc(OC(F)F)cc1OC(F)F)Nc1ccccc1C(=O)NC[C@H]1CCCO1 21600802 NOXDDMRGXKFFQV-XAVKZTDYSA-N 482.430 4.450 0 40 JIAB CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21785954 SITXGVXVEAAPCV-OAQYLSRUSA-N 452.576 4.469 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccccc2Cl)nc1O 21882742 LCWMVKCJNNXRHX-UHFFFAOYSA-N 457.943 4.285 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)C[C@H](Sc3nnc4c(n3)-c3cccc5cccc-4c35)C2=O)cc1 22078849 BTIYJPRQLVFZJR-IBGZPJMESA-N 468.494 4.022 0 40 JIAB C[C@@H](NC(=O)C(C)(C)C)C(=O)O[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 22524967 QRNMCKSZMHLTTP-KDOFPFPSSA-N 450.457 4.479 0 40 JIAB O=C(CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1cc(Cl)ccc1Cl 22911945 WZRDQRQLXRZCOC-UHFFFAOYSA-N 469.800 4.232 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cccs3)nc21 23458616 DNUGVCNSXWVPTR-UHFFFAOYSA-N 455.584 4.434 0 40 JIAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N(C)Cc1ccccc1OC(F)(F)F 24774540 NWMACDWUNVDVCK-LBPRGKRZSA-N 459.262 4.125 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 25108018 RRPPNDTZAUTCBW-XMMPIXPASA-N 481.556 4.256 0 40 JIAB biogenic O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(Cc2cccc(Cl)c2)CC1 25398160 FAVNKABKKSKFSV-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB CCNC(=O)/C(=C\c1ccc(OCCOc2ccccc2OC)cc1)NC(=O)c1ccc(C)cc1 27023374 WWTGQNGAVUCDIP-LYBHJNIJSA-N 474.557 4.368 0 40 JIAB COc1cc(/C=C/C(=O)NC[C@@H](c2c(F)cccc2Cl)N2CCCC2)cc(OC)c1OC 28416529 ACUIIJHFGXSPEK-YXBWYFRISA-N 462.949 4.471 0 40 JIAB CN(C(=O)COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12)C1CCCCC1 28616750 YRFNLMDFATYGQU-UHFFFAOYSA-N 486.663 4.422 0 40 JIAB O=C(COc1ccc(-c2nc(-c3ccccc3)no2)cc1)N1CCN(Cc2ccccc2)CC1 33012593 TUAZVIJNNJLBKA-UHFFFAOYSA-N 454.530 4.127 0 40 JIAB Cc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 33320879 GOLNSFYKUMDWRM-XZOQPEGZSA-N 455.558 4.301 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NC2CCCCC2)n1C 35393764 OTTTWWPSDMIVAA-LJQANCHMSA-N 464.035 4.137 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3F)n2)cc1 35682957 JCWTUJSHXANKRK-QGZVFWFLSA-N 494.548 4.166 0 40 JIAB O=C(N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 36039817 LHOJULYSORPUEO-CJFMBICVSA-N 492.576 4.009 0 40 JIAB CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(F)cc4)ccc32)c1-c1ccc(Cl)cc1 40397545 BXWAFVCWXNKRTQ-UHFFFAOYSA-N 461.884 4.450 0 40 JIAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccccc3Br)cc(=O)n21 41077155 FRBWWBSTLPAJOC-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CN1CCC[C@H](C(F)(F)F)C1)CC2 58173140 XTOBYEYMSXNORT-YADARESESA-N 462.512 4.452 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 59415126 AQMMEIYJVYEMNA-VTYUSMEZSA-N 459.030 4.055 0 40 JIAB biogenic O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)N1CCN(Cc2ccccc2)CC1 67216221 SCKJXSMCOAFNDX-UHFFFAOYSA-N 494.617 4.023 0 40 JIAB O=C(Nc1cccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2O)c1)c1ccncc1 71792667 YNDBEUFCIFYJMJ-XMMPIXPASA-N 480.524 4.436 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(O)c(OC)c2)cc1 85875552 XMHDDNVFRFTCAV-INIZCTEOSA-N 460.438 4.329 0 40 JIAB biogenic CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)c1 89969583 WZMMKCCWLVGXCS-UHFFFAOYSA-N 493.537 4.374 0 40 JIAB COc1cc(C(=O)Nc2cccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c2)cc2c1OCCCO2 96116524 QYKBEYKELCTBJV-NZQKXSOJSA-N 493.604 4.103 0 40 JIAB biogenic COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102762025 GDFNDKPKSZGTAM-BHIFYINESA-N 468.868 4.244 0 40 JIAB Brc1cc(Br)c(I)cc1I 105015541 WRFGFOLOKJONHW-UHFFFAOYSA-N 487.698 4.421 0 40 JIAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 107812382 JGQRKFREMDWNMD-UHFFFAOYSA-N 489.601 4.163 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 107954793 JSAZEPGSCFXVIV-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 108823486 FBYLDESKLDRYKD-ATIWLJMLSA-N 489.617 4.320 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 223914870 ZREOPHOTVAGYHI-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224154939 GRFMWROUZXUQLC-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccccc2C)S(C)(=O)=O)cc1 224643714 UOEDGURVXYAKHC-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 224836932 HJLYJMAEABBXMW-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)ccc21 225085453 BCWFEUUBANFUCT-UHFFFAOYSA-N 499.589 4.364 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)s1 225144027 MFNFEUNPRGXARH-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225578238 CFZVOKHARCDEKF-RDPSFJRHSA-N 477.605 4.093 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225937919 VDZMAMVAUNQBNA-UHFFFAOYSA-N 465.575 4.091 0 40 JIAB S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(Cl)cc(N2CCCC2)n1 225996954 SNHUUYNABKPZIT-UHFFFAOYSA-N 466.438 4.418 0 40 JIAB Cc1cc(-c2cnc(N3CCCC3)nc2C2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)on1 257245857 IRIQAJIDWVBSDN-UHFFFAOYSA-N 460.582 4.126 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CCn2ccnc2C(C)C)n1 257332818 XYUUZMXVJAEHEY-NRFANRHFSA-N 476.581 4.140 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)CCn2c(=O)oc3cc(Cl)ccc32)C[C@@H]1Oc1cccc(F)c1 257343797 ZULSHCITRWSGJJ-WIOPSUGQSA-N 490.959 4.234 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3ccccc32)cc1 260902681 VCHPLJYUYYMZKJ-RUZDIDTESA-N 477.586 4.190 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408624588 QUPGRAQSRXNHRQ-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408652818 CZIPUTGLLSDATE-XOLQFJJLSA-N 490.556 4.016 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408657751 IZZAJPLEDADPJY-QXQTZIGYSA-N 492.531 4.110 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1 408663510 PWIHKVSQNQRNTF-SFHVURJKSA-N 460.486 4.022 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]12 408671175 YRLYVHZGSBTPBJ-OWDMVUQNSA-N 487.339 4.491 0 40 JIAB CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)CCCN1C(=O)c2ccccc2C1=O 408714446 QZCWKCHSBCSPHW-UHFFFAOYSA-N 460.534 4.069 0 40 JIAB CN(C)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409062023 LZDXKLICKVSELU-DHIUTWEWSA-O 482.391 4.076 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1ccnc1C 585270018 AJOJRGWVSAMGEW-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3)C2)cc1OCCCn1cc(C)cn1 585270298 BFPVLUMZQJBJTO-MHZLTWQESA-N 465.594 4.075 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 891887 PZIFDOYYKKUMQI-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB CC1=C(C(N)=O)[C@H](c2cccc(OCc3ccccc3)c2)N2NC(c3ccc(Cl)cc3)=NC2=N1 940676 PLTFLUJVUQWLIL-QHCPKHFHSA-N 471.948 4.356 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 950520 HRVYIMPNOQYWIJ-UHFFFAOYSA-N 476.916 4.283 0 40 JIAB COc1cccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)c1 1370835 HGDLHLLHDZIDRR-UHFFFAOYSA-N 465.966 4.378 0 40 JIAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)ccc12 2148786 SJLDTZFEEPBZGW-NRFANRHFSA-N 471.575 4.271 0 40 JIAB biogenic Cc1ccccc1Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2cc3c(cc21)OCO3 2692236 LSCKAPMHPLJQRX-UHFFFAOYSA-N 451.475 4.059 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 6144282 HMVUELOPSCCXRH-VWLOTQADSA-N 488.613 4.451 0 40 JIAB CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 8400219 HTNXRTIQLQKXHW-WTTBNOFXSA-N 494.363 4.171 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 8442174 GPLCUEGCIFSBMC-LRDDRELGSA-N 470.426 4.090 0 40 JIAB COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1cccc(Cl)c1)n2C 8591617 SCIJTJAOGFXGRK-UHFFFAOYSA-N 459.933 4.414 0 40 JIAB CCOc1ccccc1[C@@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1C(=O)c1ccccc1 8684040 GWGYAKVCSKTKRM-QHCPKHFHSA-N 463.559 4.448 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)n3C)[C@@H](c3ccco3)C2)cc1 8861295 JEFPVGUNVDXCSP-HXUWFJFHSA-N 458.547 4.249 0 40 JIAB Cc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C)cc1C 8926343 NIXPQMSLYUPMBA-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2cc(Cl)ccc2C)cc(OC)c1OC 9057310 DDIQTZFAQNSUMJ-IBGZPJMESA-N 461.971 4.106 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)cc1F 9224164 MPZAEXNEWZXYPL-UHFFFAOYSA-N 470.522 4.110 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@@H](C(=O)Nc1ccc(OC)cc1)S2 9239503 KWTQXRRSWPVMFI-RTWAWAEBSA-N 453.568 4.036 0 40 JIAB O=C(COc1ccccc1)Nc1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)s1 9365548 ZYLZPNARAZMGFD-UHFFFAOYSA-N 468.482 4.305 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1 9417683 WMXDJTOCCWCZCC-JLHYYAGUSA-N 470.504 4.269 0 40 JIAB COc1ccccc1-n1cnnc1S[C@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 9463125 VFQHSTZFJXUBDK-IBGZPJMESA-N 456.955 4.243 0 40 JIAB Cc1ccn2c(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)c(-c3cccs3)nc2c1 9468542 GMHHIKPLGZBVEQ-INIZCTEOSA-N 474.542 4.134 0 40 JIAB COc1cccc([C@@H]2OCCn3c(-c4ccc(Cl)cc4Cl)c4c(=O)n(C)c(=O)n(C)c4c32)c1 9483920 UUIQNNWSRCUJBT-QFIPXVFZSA-N 486.355 4.141 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)c1 9561813 IRQKRKPQMDJQCH-UHFFFAOYSA-N 464.638 4.069 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1CC(=O)N1CCS[C@@H]1c1ccccc1F 9580581 UWUQNKVCQGNAHW-SHQCIBLASA-N 489.572 4.090 0 40 JIAB C[C@H](NC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)c1cccc(C(F)(F)F)c1 9781125 XAHRHBCXTOQEDG-AWEZNQCLSA-N 452.454 4.268 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3scc(-c4ccc(C)cc4)c3c1=O)CC2 9781498 FYXUGCPJNZCGLY-UHFFFAOYSA-N 475.570 4.036 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2ccccc21 9857203 UQIFQJKNZBLGKS-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COC(=O)c1cc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc(C(=O)OC)c1 9876828 MDCFFYVGDVMBHD-UHFFFAOYSA-N 482.389 4.086 0 40 JIAB COc1ccc(C(=O)n2nc(NCc3cccc(OC)c3)nc2NCc2cccc(OC)c2)cc1 9948490 VQKZJGJVORPTDN-UHFFFAOYSA-N 473.533 4.217 0 40 JIAB CN(CCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccccc1 10142020 KWALDMJQUZFMOJ-UHFFFAOYSA-N 450.608 4.246 0 40 JIAB Cc1cccc2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 10187557 SZXLUVSFLQQKDJ-UHFFFAOYSA-N 451.573 4.397 0 40 JIAB Cc1cccn2cc(COc3cccc(C(=O)Nc4cc(C(N)=O)ccc4N4CCCC4)c3)nc12 10393645 OJPOMOZKCQRGRW-UHFFFAOYSA-N 469.545 4.173 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc(C)c1C 11667311 BUAWZQJWTMPYKW-HUUCEWRRSA-N 478.636 4.461 0 40 JIAB CN(Cc1ccccc1)Cc1cc(C[C@H]2CNCC[C@H]2CC(=O)N(C)Cc2ccccc2)no1 12482053 AEOZWCIIYPLGAT-DQEYMECFSA-N 460.622 4.124 0 40 JIAB biogenic,in-vitro COc1cccc(-n2cnnc2SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1 12550540 COCSDJDDEUTBCS-MRXNPFEDSA-N 465.604 4.384 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1cc(=O)[nH]c2ccccc12 12603163 HEBNCAUYQKUBQM-NRFANRHFSA-N 475.888 4.309 0 40 JIAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1nc2nccc(C)n2n1 12616276 CWJXEYMJMNQRGD-UHFFFAOYSA-N 486.351 4.353 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 12709239 SXGRKTFSGVVVDT-IBGZPJMESA-N 471.941 4.412 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)cnc2S[C@@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(C)c1 12743815 ZTFFUOVGXIKAIQ-FPOVZHCZSA-N 483.659 4.282 0 40 JIAB C[C@@H](Oc1ccccc1F)c1nn(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)c(=S)o1 12924002 YNTLNWJWGCPENS-SJLPKXTDSA-N 477.583 4.131 0 40 JIAB CC[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12944918 WLYXEFGDMXSPAQ-IBGZPJMESA-N 471.019 4.477 0 40 JIAB COCCn1c(C)cc(C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)c1C 13026851 SMZUJZFTUPPBTE-YQQQUEKLSA-N 451.654 4.480 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)c(C)c1 13037866 ZNQDIJKRNZWHMR-UHFFFAOYSA-N 470.664 4.396 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)N2CCCCC2)cc1 13073302 JELMLJTYFHYRSF-JWQCQUIFSA-N 451.611 4.101 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 13496631 WFVXIJBRKAUYAT-VHSZHELXSA-N 464.568 4.296 0 40 JIAB COCCN(C(=O)Cn1cnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccc(C)cc1 13497130 MUZBYBHCCBDHPK-AREMUKBSSA-N 462.594 4.010 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500580 WSULRPCFWQQOCH-DEOSSOPVSA-N 482.629 4.000 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)cc1OC 13503803 JTHUSWNZTUGIKN-VWLOTQADSA-N 480.588 4.246 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(N3N=C(C)C[C@@]3(O)C(F)(F)F)n2)cc1OC 13642919 DEVCRRONYOCGBW-MRXNPFEDSA-N 450.339 4.017 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 13668408 VVWFGRJHRRNUKQ-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 13680058 USSYMQPGFWCTPG-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@H]1CCCN(C(=O)c2ccco2)C1 14253192 WQPZVSWMYALEGX-FQEVSTJZSA-N 472.520 4.440 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=O)COc3cc(C)c(Cl)c(C)c3)cc2Cl)CC1 14273518 CKRAUEBQMFELPN-UHFFFAOYSA-N 450.366 4.296 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1 15227928 YLBATHQQEUEFAZ-UHFFFAOYSA-N 488.631 4.232 0 40 JIAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)sc2cc1OC 15391406 AKLQRJHBLABCJS-AWEZNQCLSA-N 475.592 4.129 0 40 JIAB CC(C)S(=O)(=O)c1cccc(C(=O)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)c1 15880256 OMCABKKMJUFGIU-UHFFFAOYSA-N 455.605 4.136 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccco3)nn2[C@@H]1c1cccc(OC)c1OC 17243851 QFQASEIXYHFYBL-JOCHJYFZSA-N 487.516 4.492 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2F)cc1Cl 20006632 JVRNSZUAHYATQN-HXUWFJFHSA-N 480.920 4.155 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCCC1 20009370 YNMJCGQKRDGGHD-FQEVSTJZSA-N 465.015 4.077 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 20107850 VFJRWCLSZJMDQU-QHCPKHFHSA-N 464.587 4.393 0 40 JIAB O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20312420 YEPTVXXJLBBESL-UHFFFAOYSA-N 480.593 4.457 0 40 JIAB O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 21587661 SHVQEXRYPDJAJO-LLVKDONJSA-N 452.907 4.460 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@H]2CCS(=O)(=O)C2)cc1 21786282 GIXFYIPRYHKQSW-NRFANRHFSA-N 496.585 4.066 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 22232298 NTVHWXFCCVKLDR-UHFFFAOYSA-N 485.005 4.270 0 40 JIAB CCCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22257070 JOTBPGRDPKEKIU-UHFFFAOYSA-N 459.568 4.478 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)N3CCN([C@@H](C)c4nc5ccccc5s4)CC3)cc2NC1=O 23919972 ZOFWYFCTGDNCPH-GJZGRUSLSA-N 452.605 4.248 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H](Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccccc1 24843401 HQJKUYVZWBSVBT-QHCPKHFHSA-N 453.539 4.402 0 40 JIAB COc1cc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)ccc1OCc1ccccc1 25777334 QIYKCDPNKNRIFP-OAQYLSRUSA-N 452.576 4.139 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1Sc1ccccc1 28208618 FWJYJZVGUXTGDT-UHFFFAOYSA-N 482.627 4.430 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)ccc1Cl 30013199 OKZBJFDZINGLNL-UHFFFAOYSA-N 472.998 4.381 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nc5ccccc5o4)nnc23)c1 32560865 OSNJNOPVUMXWNZ-UHFFFAOYSA-N 455.499 4.476 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3c[nH]nc3-c3ccc4c(c3)OCCO4)n2)cc1OC 32879943 SLYNAEPMMBGRDG-UHFFFAOYSA-N 464.503 4.241 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 33721404 NZJIXPVRRYTNEC-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(OCc3ccccc3)c3[nH]c(=O)ccc23)cc1 34254302 LBHBNEJEOBTRIZ-CLOONOSVSA-N 458.558 4.370 0 40 JIAB in-vitro C[C@H](c1ccc2ccccc2c1)N(C1CC1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 48286536 FKVLHXBSYSYPFY-QGZVFWFLSA-N 458.605 4.004 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccccc3F)nc3ccsc3c2=O)c1 57426168 GVTMLQXYPSVDHS-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc3c(c2)OCCCO3)=N1 62750996 YMTPUJGPHJJXNC-UHFFFAOYSA-N 474.970 4.257 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NCc1ccc(CN(C)C(C)C)cc1 65614805 GILHVMIGUFZSDE-JOCHJYFZSA-N 458.002 4.110 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)ccc1F 67218759 UJNYEAPVFYXYTH-UHFFFAOYSA-N 477.439 4.319 0 40 JIAB CCc1cc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C)oc2c(COC(C)=O)c1OC(C)=O 72238412 XMDVHTYGEWZTTO-UHFFFAOYSA-N 466.486 4.399 0 40 JIAB CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)C1 101582151 GDWZDUWJLFFOSL-LFVRLGFBSA-N 462.999 4.255 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 104185843 MKZOHXSEIUIXOP-UPTFUJEISA-N 482.687 4.044 0 40 JIAB CO[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@@]21C 123399723 BJSZIYQPTILUHA-CFGNAPHMSA-N 464.599 4.059 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 222552374 NSOQFVKLIDVGNU-AVRDEDQJSA-N 454.567 4.079 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1C(=O)N1CCCCCC1 222687122 WSTRAZDMEPRAKP-UHFFFAOYSA-N 484.669 4.112 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1ccc2sncc2c1 222827767 NAEVZHXNQIDFRT-UHFFFAOYSA-N 465.984 4.188 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1cc(C(C)C)c(OC)cc1C 223316237 SSMCMOUZMKYWFL-GOSISDBHSA-N 474.623 4.411 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)COc3ccc(I)cc3)s2)cc1 223670526 MQYQYNPXIZTKBE-UHFFFAOYSA-N 451.289 4.136 0 40 JIAB CCC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccc(C(C)(C)C)cc4)no3)ccc21 224524443 CEAJBJKLPHTBHZ-UHFFFAOYSA-N 482.606 4.154 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224844819 AUJCMZNSZSWFDW-VWLOTQADSA-N 471.667 4.150 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 225242770 ZNJOPOLWVCQDFQ-IBGZPJMESA-N 474.608 4.014 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1NC(C)=O 225327806 VTRHJGPOWFTAPE-IZZNHLLZSA-N 498.612 4.471 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H]5ON=C(c6ccc(Cl)cc6Cl)[C@@H]45)[C@H]3C2=O)cc1 248152389 XALHQXDHFNSMKV-GKYHAWLYSA-N 457.313 4.177 0 40 JIAB COc1ccc(OC)c(CNC(=O)c2nc(-c3ccn(Cc4cccnc4)c3)n3ccccc23)c1 306137808 RHBFMQHFAROFFR-UHFFFAOYSA-N 467.529 4.193 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c1 408573196 MUCXUPCBPXORGH-FNORWQNLSA-N 478.376 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1C 408584594 RUFAZNVZKYNBLC-HSZRJFAPSA-N 478.614 4.310 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4cccs4)CC3=O)cc2)c(C)c1 408614896 JJYYJAFCXMBPOO-IBGZPJMESA-N 477.586 4.052 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1 408643900 GPPBBRHYWNYXJY-KDIGXEEGSA-N 499.350 4.049 0 40 JIAB Cc1cccc(C)c1NC(=O)CCC(=O)OCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 408664686 DBVXDCRIZTTYHK-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc2ccccc12 408670967 XVVQEWSSUDLFTK-FGZHOGPDSA-N 454.482 4.091 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408679974 XIGZOSACGMDHGR-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccc(C)cc2C)cc1 409026250 JXAXGPKKBJLKGP-UHFFFAOYSA-N 466.559 4.217 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4ccccc4oc3=O)C2=O)cc1Cl 409365307 XVBMBEXOQZWFHR-GIJQJNRQSA-N 454.891 4.430 0 40 JIAB O=C(NCc1ccnc(N2CCOCC2)c1)N[C@H](c1ccccc1)c1ccc(Br)cc1 521317007 FMDFUWCVIGRCCW-HSZRJFAPSA-N 481.394 4.270 0 40 JIAB COc1ncccc1NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 524734233 LKBSONAIIJZMCS-VWLOTQADSA-N 470.529 4.404 0 40 JIAB biogenic CC(C)(C(=O)NCCCn1ccnc1)N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1 575443908 VYYYXGCTYSKSPL-UHFFFAOYSA-N 457.578 4.034 0 40 JIAB Brc1cc(I)cc(Br)c1I 642882882 JDYWFXFRZPWNQU-UHFFFAOYSA-N 487.698 4.421 0 40 JIAB O=C(COc1ccc(Cl)cc1)N1CCOCCOc2ccccc2Oc2ncccc2C1 643573739 LOVDYUSFIQZDDQ-UHFFFAOYSA-N 454.910 4.344 0 40 JIAB CC(C)N1CCOCCOc2ccc(C(=O)N3CCC(CCO)CC3)cc2Cc2cccc(c2)C1 643580656 ZBRQBZABCFKEHF-UHFFFAOYSA-N 480.649 4.131 0 40 JIAB CN(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2nc(CC3CCCCC3)[nH]c2c1 1629330952 WGJKTIZJEDCIJE-FQEVSTJZSA-N 457.619 4.469 0 40 JIAB CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 1888994968 IHPAHABEJDDFCZ-JHCJBZKISA-N 463.703 4.233 0 40 JIAB COc1cccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1 2037905374 RZIPLFYHMAKSHN-SANMLTNESA-N 486.996 4.041 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 682357 NPFKGQFVLAERHH-UHFFFAOYSA-N 468.579 4.344 0 40 JIAB CCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2)=C(C)Nc2ncnn21 938467 XNCMWFYKGHLGCP-LJQANCHMSA-N 454.328 4.367 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)c2ccccc2)cc1 2095318 XQYQYCYOSGGGHL-DEOSSOPVSA-N 477.538 4.343 0 40 JIAB biogenic Cc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NCCO)c3)c3ccccc23)c(C)c1 2292305 HGWTVRVFXMRYCU-UHFFFAOYSA-N 462.575 4.236 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2415679 UUJUQQKZUIOFRD-KRWDZBQOSA-N 467.890 4.143 0 40 JIAB CN(C)S(=O)(=O)c1cccc(-c2nnc(SCCOc3ccccc3)n2-c2ccc(F)cc2)c1 2617687 RZRAILAJLWKLBQ-UHFFFAOYSA-N 498.605 4.495 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1OC 2648519 FJHXEVLOWZFRSN-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2nn(C)c(=O)c3ccccc23)c2ccccc2)cc1Cl 2651681 LJMXWKMXIVWPDK-QFIPXVFZSA-N 461.905 4.432 0 40 JIAB O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCc1ccc(C(=O)O)cc1 2807861 YYWKQYWUPSYRGA-UHFFFAOYSA-N 451.426 4.252 0 40 JIAB O=C(NCCC1=CCCCC1)c1ccc(Cn2c(S)nc3cc4c(cc3c2=O)OCO4)cc1 2975439 OKXAYDFQFWBNII-UHFFFAOYSA-N 463.559 4.083 0 40 JIAB Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 3448504 KXNTXSYESUBIDC-HXUWFJFHSA-N 450.564 4.060 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 3500759 HCIQEKKNEBBDRB-UHFFFAOYSA-N 461.503 4.310 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)c1 5946844 QUOBQPVMODBVML-UHFFFAOYSA-N 459.527 4.403 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccccc1Cl)C(=O)Cn1nnc2ccccc21 6075052 IHJVEZOCAFKPGB-QHCPKHFHSA-N 479.968 4.363 0 40 JIAB CN(C)CCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 6878657 GVIWGEWORNDFMV-UHFFFAOYSA-N 464.517 4.041 0 40 JIAB CCCCCCc1c(C)c2ccc(OCC(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2oc1=O 8738329 TZBDNQFYNGKIER-HSZRJFAPSA-N 465.546 4.415 0 40 JIAB biogenic CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1 8746742 WWKBFOKLGPJUEL-UHFFFAOYSA-N 486.493 4.211 0 40 JIAB COc1cc(C)cc2oc(=O)c(CC(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c12 8764999 GVZKSVPLOKPVRT-RUZSSMJPSA-N 476.617 4.383 0 40 JIAB CCOc1ccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)cc1 8767678 HOFMJFDVESSMKR-UHFFFAOYSA-N 452.580 4.245 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791646 PVGIVJHMYWKRAE-PCWBSFAKSA-N 486.616 4.083 0 40 JIAB biogenic Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(=O)NC3CC3)nnc2N2CCCCC2)cc1 8860939 SWOOLGXRXPYSKF-UHFFFAOYSA-N 490.633 4.189 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1 9255512 YKOWBTBILSSDSG-UHFFFAOYSA-N 457.914 4.014 0 40 JIAB O=S(=O)(c1ccc(Br)s1)N(Cc1cccnc1)c1ccc2c(c1)OCO2 9316885 CPCXSZHQWWIYSJ-UHFFFAOYSA-N 453.339 4.030 0 40 JIAB COc1ccc(C)c2sc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 9317686 YGRNNVQGFASQDM-UHFFFAOYSA-N 496.614 4.106 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1 9381092 BCPZATJIGBTTLU-UHFFFAOYSA-N 497.564 4.235 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 9460330 PFFFTDKEFNFZLK-WRONEBCDSA-N 485.584 4.483 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)c2)c1 9468073 ZFWJPVJXLBNFFF-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCOC)cc1 9508125 ZWGRDUJSZBQWCZ-UHFFFAOYSA-N 459.593 4.045 0 40 JIAB Cc1cc(-n2c(C)cc(C3=NN=C(Nc4c(C)n(C)n(-c5ccccc5)c4=O)SC3)c2C)no1 9548901 RKHLREQNZSTVEF-UHFFFAOYSA-N 475.578 4.107 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9596387 AHMQURUJWDEEDA-FQEVSTJZSA-N 481.593 4.216 0 40 JIAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1ccc(N2CCCC2=O)cc1 9639280 NXJYXYXPNRVYJJ-UHFFFAOYSA-N 457.556 4.147 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)Sc1nc2ncccn2n1 10073549 FSINLJNCNZJNAY-ZDUSSCGKSA-N 453.549 4.149 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2C)cc1 10263940 FBBXCUMOUFDQMA-IBGZPJMESA-N 450.564 4.018 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)c(OC)c1 10325761 XEDZWCSTDDTAJG-INIZCTEOSA-N 452.532 4.096 0 40 JIAB CCn1c(SCC(=O)N2Cc3ccccc3C[C@H]2C(=O)OC)nnc1-c1ccc(C(C)(C)C)cc1 10409152 ABUYJDLTVLDQMJ-QFIPXVFZSA-N 492.645 4.481 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)NCCn3c(C)nc4ccccc43)CC2)c2ccccc12 10737395 KLBLPTIRBXRKQC-UHFFFAOYSA-N 470.573 4.175 0 40 JIAB CC(C)c1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)n1Cc1ccco1 10933566 PWRNVCKIXDQVHF-UHFFFAOYSA-N 457.947 4.008 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CCC2 12566901 GWZSCRSEPXHWLU-UHFFFAOYSA-N 457.426 4.108 0 40 JIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12733111 FVYKMKPDLWXXRZ-GFCCVEGCSA-N 482.381 4.112 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 12746367 WDFSRHMANBEYAH-UHFFFAOYSA-N 453.848 4.196 0 40 JIAB CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3cccc(Br)c3)C2=O)cc1 12768373 KVSJWKOFXMIAMU-HSZRJFAPSA-N 486.366 4.084 0 40 JIAB C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)NC(=O)NC1=O 12773241 ARWCXTKBFDVGQH-VWLOTQADSA-N 479.533 4.238 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12788808 XTNLKCRKEHOEGI-UHFFFAOYSA-N 471.575 4.328 0 40 JIAB O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12789506 FYSWBZDSZAVJGZ-QGZVFWFLSA-N 475.767 4.424 0 40 JIAB COc1cc(/C=C/C(=O)OCC[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)ccc1O 12854815 PKEHZAPDTRGBGE-SQJKWEIFSA-N 481.570 4.376 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCCc1ccc(Br)s1 12868637 MFIWZJZFORYPCC-INIZCTEOSA-N 488.245 4.386 0 40 JIAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCC(c2nc3ccccc3s2)CC1 12882903 LTVRASJLASICES-UHFFFAOYSA-N 481.599 4.388 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 12891530 YVLWHIRKPGBFFJ-UHFFFAOYSA-N 463.365 4.334 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 12981582 RCAFCWNEUUDXNM-UHFFFAOYSA-N 479.606 4.147 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)NCc1ccc2c(c1)OCO2 13120935 ZPYHEIINSHNOEQ-LLVKDONJSA-N 462.325 4.025 0 40 JIAB CC1CCN(C(=O)Cn2c(SCC(=O)N3c4ccccc4C[C@@H]3C)nc3ccccc32)CC1 13562370 ZNLYMKMPNFTSOK-IBGZPJMESA-N 462.619 4.365 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13673002 BUOOQEMLNQFBBE-UHFFFAOYSA-N 452.576 4.273 0 40 JIAB O=c1/c(=C\c2ccccc2Br)sc2n1[C@@H](c1ccccc1)C(c1ccccc1)=NN=2 13739543 DCTYMILZKGGJSS-QDUHJBTASA-N 474.383 4.128 0 40 JIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 13842117 NLWWAYUWRJNPNF-UHFFFAOYSA-N 461.385 4.450 0 40 JIAB CCOC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC 13881021 AWOOFIDIHRGLIB-FYJGNVAPSA-N 498.557 4.011 0 40 JIAB Cc1cccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cs2)c1 14231550 XGIKOFIGQRCMQP-UHFFFAOYSA-N 467.572 4.371 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)CC1 14276854 ROTJYRBMSJHXHW-VQHVLOKHSA-N 477.417 4.188 0 40 JIAB Cc1csc(=O)n1CC(=O)N(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)Cc1ccco1 14634951 AYYHEYKDPJWMHR-UHFFFAOYSA-N 487.887 4.151 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cccc2ccccc12 15238316 QYDXQXUKOSBYIL-FUFSCUOVSA-N 466.537 4.270 0 40 JIAB Cc1cccc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 15961781 RFOMMGOCWDYUBF-UHFFFAOYSA-N 467.513 4.161 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)cc1 16042432 HDRHSPSWXIOFCS-LEAFIULHSA-N 465.553 4.370 0 40 JIAB biogenic COc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3ccccc3)C2)nc2ccccc21 16902941 WHQDIJZHVJHDHK-CTNGQTDRSA-N 457.530 4.005 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(-c2c[nH]c3ccccc23)n1-c1cc(OC)ccc1OC 17296782 GNCNGDKATDFYJB-AWEZNQCLSA-N 452.536 4.477 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCc2ccccc2C1 19499606 VDVIQCAOTPMOHM-XMMPIXPASA-N 456.594 4.424 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2cccc(Br)c2)c(Cl)c1 20022953 XKIIQHPULCAFIK-CYBMUJFWSA-N 489.819 4.047 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)Nc1cccc(Cl)c1 20573990 DMQLQXKBCFOGEH-XMMPIXPASA-N 481.936 4.397 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccccc3F)c21 21150910 KLRRRNINCBPVAF-GOSISDBHSA-N 467.360 4.023 0 40 JIAB COc1cc(CNn2c(-c3ccncc3)n[nH]c2=S)ccc1OCc1ccc(Cl)nc1 22111256 BVHHZPPJRDOUJG-UHFFFAOYSA-N 454.943 4.382 0 40 JIAB O=C([C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 22246226 BCVGGGTVXYCPMY-AREMUKBSSA-N 462.615 4.058 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22428992 WIFYENSKFGYEHA-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccccc1[C@@H](NC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1nccn1C 22750156 RBLPNBKWYAMHFE-RUZDIDTESA-N 460.534 4.061 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(CC(C)C)[C@H]3CCS(=O)(=O)C3)nc3ccccc32)c1 23547386 SVGOVKRKTGGIGX-FQEVSTJZSA-N 471.648 4.098 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)c1ccc(=O)n(CCOc2ccccc2)n1 32809538 CALALDRIUNXKHB-UHFFFAOYSA-N 493.541 4.381 0 40 JIAB COc1cc(Br)c(CCNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1OC 32932257 MNYBCAZGLKHVOR-UHFFFAOYSA-N 464.356 4.495 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC[C@@H](c3cccs3)N3CCCC3)cs2)cc1OC 32983812 UWCYQRBDBICFDO-SFHVURJKSA-N 457.621 4.385 0 40 JIAB COc1ccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4Cl)c(=O)c32)cc1 35399749 RUZCAACIRYLTTI-UHFFFAOYSA-N 486.959 4.378 0 40 JIAB CCc1ccc(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)cc1 35424736 WXBZVEOGXHFAHO-UHFFFAOYSA-N 453.502 4.346 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(F)cc4)nc23)c(OC)c1 40484809 MJWNUKVKAKGINU-UHFFFAOYSA-N 472.476 4.111 0 40 JIAB CCOc1ccc(C)cc1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 41091747 FXUYQOQOVQOECX-UHFFFAOYSA-N 450.604 4.490 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N(C)c2ccccc2)nc2ccsc2c1=O 57425635 HLUULABODCNPHX-UHFFFAOYSA-N 451.573 4.270 0 40 JIAB O=C(CNC(=O)c1ccc(Br)o1)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1 58134417 BQXZJUMQXJALNT-QGZVFWFLSA-N 463.278 4.150 0 40 JIAB COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(Cl)cc2)cc(OC)c1OC 59502306 ANYIVSMAMLAHID-UHFFFAOYSA-N 480.904 4.266 0 40 JIAB Cc1cc2nn(CC(=O)Nc3ccc(F)c(Cl)c3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226454 MNCVANDTFNKUTO-UHFFFAOYSA-N 479.821 4.316 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc(Cl)cc1 67292013 QDYILHKSBNBRAD-UHFFFAOYSA-N 473.916 4.444 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2ccc(C(=O)O)cc2)cc1 85878714 BBJUXOAWVZKJLR-KRWDZBQOSA-N 458.422 4.313 0 40 JIAB biogenic COc1cc(OC)c([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1OC 96115860 WMDRWROYIONUMG-WIOPSUGQSA-N 473.481 4.350 0 40 JIAB biogenic O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@H]2C(=O)N1Cc1ccccc1 101071547 LMSKLLAADBTPBF-VSKRKVRLSA-N 463.331 4.496 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 107448009 ORGBAUQHXZNLCZ-FHFIDSJISA-N 454.592 4.450 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 138842049 RFVCTPNXONNDEX-KRWDZBQOSA-N 462.468 4.365 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(OC)cc1 222987721 JNOJBWZPUCOQFT-INIZCTEOSA-N 479.440 4.244 0 40 JIAB CCOc1ccccc1N(CCCC(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 224699420 RJWBRICZTOVMPM-UHFFFAOYSA-N 467.591 4.256 0 40 JIAB Cc1ccc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)cc1N1CCCC1=O 225773640 NTQXRBKTNWGBBL-UHFFFAOYSA-N 452.624 4.081 0 40 JIAB Cc1cnn(CCC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1 257211248 BYCSWXXSHMZXPW-IBGZPJMESA-N 452.990 4.164 0 40 JIAB Cc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)cc1F 257239357 HOYFSLYEYPBQTB-UHFFFAOYSA-N 488.987 4.338 0 40 JIAB CCn1nc(C(C)C)cc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N2CCCCC2)C1 257250932 JOPVOWXVWZZGEZ-OFVILXPXSA-N 466.626 4.339 0 40 JIAB Cn1cc(-c2ccc(C(=O)N3CCC[C@@H]3c3nc(N)ncc3-c3ccc(Cl)cc3)cn2)cn1 257322780 WHJGTLGZAKVSMX-OAQYLSRUSA-N 459.941 4.152 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc(OC)c(C)c1 260793467 JUHZXUCFUQCKCF-RBBKRZOGSA-N 479.042 4.466 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1 408548630 KAPQBZFXBJUXBM-RQZCQDPDSA-N 479.316 4.037 0 40 JIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)C2)cc1 408582248 WCGDFFXUKNZPTC-NRFANRHFSA-N 489.547 4.075 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NC1CCCCCC1 408620801 MDHRVFAWVTXVPE-UHFFFAOYSA-N 458.624 4.076 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)c1 408627003 XEFYPHMBEJSWOE-UHFFFAOYSA-N 498.988 4.307 0 40 JIAB CCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 408639724 YFOAOGXSFKTVFS-HNNXBMFYSA-N 478.328 4.339 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408647596 JNLRXDNUCKODNJ-BZRIBIQUSA-N 462.933 4.004 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(Br)c3)C2=O)cc1 409019356 YVIHKRZKQZWCJK-MOSHPQCFSA-N 479.334 4.080 0 40 JIAB COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccc(Cl)cc1Cl 409053659 GSSFUEWYSFAPKD-MFOYZWKCSA-N 451.331 4.150 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1 409203623 ZKVBESBZGUCMHK-MTJSOVHGSA-N 482.558 4.248 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409232042 NOTYPMPCNREVBU-LICLKQGHSA-N 479.316 4.431 0 40 JIAB COCCCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O 409232840 SLMLHVJFZMTPQZ-DEDYPNTBSA-N 457.504 4.045 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O 409240095 JPHLCOICAJHJNF-LDADJPATSA-N 476.314 4.481 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3C(F)(F)F)CCO2)C1=O 643555695 DCQSSZRILYEJOU-RUZDIDTESA-N 490.522 4.180 0 40 JIAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2cccc(C)c2)Cc2cc(F)ccc21 643572681 NESVSMRUSNJHML-UHFFFAOYSA-N 497.655 4.437 0 40 JIAB C[C@H]1CN(C(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)C[C@H](C)O1 643576709 WPKHMHUOCWRVMB-SFTDATJTSA-N 453.583 4.265 0 40 JIAB CN1CCC[C@H](CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2cccnc2)C1 643583940 POYJLRLKCJDXHF-HSZRJFAPSA-N 491.680 4.244 0 40 JIAB CC(C)CC(=O)N1CCCCCCCN(C(=O)c2cnc(N3CCOCC3)nc2)Cc2ccccc21 643587922 QVSANFMBWDJORP-UHFFFAOYSA-N 493.652 4.299 0 40 JIAB O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 1776028942 ZMPDEBWNVHAKBB-UHFFFAOYSA-N 490.503 4.202 0 40 JIAB in-vitro O=C1NCCOCCCCN(Cc2ccc(F)cn2)[C@@H](Cc2ccccc2)COc2ccccc21 2037989180 YOMKBBLMXCTMGZ-VWLOTQADSA-N 477.580 4.253 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3ccco3)c2=O)=N1 680775 GYQNLEAODZRPFB-FBHQFGEZSA-N 475.957 4.120 0 40 JIAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 931893 QSTHVNLJMGPETC-UHFFFAOYSA-N 485.053 4.330 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)c(OC)c1 932180 GHKCPIXEGJIVHG-UHFFFAOYSA-N 459.616 4.266 0 40 JIAB O=S(=O)(c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccc(F)cc2)cc1)N1CCCC1 933636 WVLAZAABLATAGS-UHFFFAOYSA-N 488.606 4.001 0 40 JIAB COc1cc(OC)cc(C(=O)OC[C@@H]2[C@@H](COC(=O)c3cc(OC)cc(OC)c3)C2(Cl)Cl)c1 1462554 IBBHAHPKMAYZHM-WOJBJXKFSA-N 499.343 4.155 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 2426719 XTNAPEZHWYXKMD-BTYIYWSLSA-N 485.920 4.196 0 40 JIAB COc1cc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc(OC)c1OC 2474697 GGZJISYDOPYXLL-BBRMVZONSA-N 456.465 4.098 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3c2=O)cc1 2693209 RQJOJSSFLMLHFZ-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NC1CCCCC1 2967954 ZODSURRUHJRCJZ-NRFANRHFSA-N 474.586 4.100 0 40 JIAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc(C)cc2)nc2cc(C(=O)OC)ccc2c1=O 3370329 JWTBZQFMKCRUTM-MRXNPFEDSA-N 453.564 4.411 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)sc2c1CCCC2 8666659 FHWYVIJGQZWILE-GQSCTRQFSA-N 490.581 4.367 0 40 JIAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(C1CCCCC1)=N2 8830061 HQCQHLHBEFCPPN-UHFFFAOYSA-N 460.378 4.059 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8832613 JCGLIDDHJOIUEI-UHFFFAOYSA-N 453.926 4.221 0 40 JIAB Cc1cccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)n2)c1 8917373 CHZGMSVENWWCKH-UHFFFAOYSA-N 488.569 4.257 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)NCC(=O)Nc1cc(Cl)ccc1Cl 9120674 YXGOJXWBWKPYNF-UHFFFAOYSA-N 482.183 4.072 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(OC)c(Cl)c3)nnc12 9127111 KGAZZYZGEUMKME-UHFFFAOYSA-N 456.955 4.481 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc(C)nc3c2cnn3Cc2ccc(C)cc2)CC1 9209217 MCWZTUMZLFDFTB-UHFFFAOYSA-N 455.562 4.067 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NC[C@H]2COc3ccccc3O2)nnc1-c1cccs1 9224203 UMILJHSISGKVCZ-INIZCTEOSA-N 494.598 4.053 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9238975 JDNRXPSJGKYDQI-MOPGFXCFSA-N 488.411 4.454 0 40 JIAB CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc2ccc(OC)cc2s1 9289730 LRNWSQXRMQQBMB-UHFFFAOYSA-N 469.592 4.247 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)c2ccc(OC)cc2)n1-c1ccc(Cl)c(Cl)c1 9390746 FXLMJXWJARAZSY-UHFFFAOYSA-N 495.388 4.168 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)c(C)c1 9405307 KCCADRLSFPZOIR-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB Cc1c(CC(=O)N[C@@H]2C=CS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 9418560 INHMJHAXXWPENX-QGZVFWFLSA-N 497.956 4.446 0 40 JIAB O=C(c1ccc(-c2ccccc2F)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9477434 CJAYLHCBASEEKN-UHFFFAOYSA-N 478.911 4.247 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)COc1ccc3c(c1)OC1(CCCCC1)CC3=O)CC2 9485381 KAVFHZAGHNKDMM-UHFFFAOYSA-N 465.546 4.336 0 40 JIAB biogenic O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 9501941 IJEJZEFQHGJWIB-XMMPIXPASA-N 457.615 4.207 0 40 JIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9596389 AHMQURUJWDEEDA-HXUWFJFHSA-N 481.593 4.216 0 40 JIAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 9600888 UIQFAZAJBBZZJV-UHFFFAOYSA-N 496.372 4.230 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(OCc2ccc(F)cc2)c1 9613841 NMKIMQICJZGTKX-UHFFFAOYSA-N 454.523 4.442 0 40 JIAB C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)C1=O 9665453 QTKVNDQQKNESJI-GOSISDBHSA-N 460.239 4.418 0 40 JIAB CCOc1cc(Br)c(CC(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1OCC 9710631 QNNSKWHUBWQJDY-UHFFFAOYSA-N 486.370 4.416 0 40 JIAB O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9796324 IMUGBZZTVNVTCO-UHFFFAOYSA-N 470.978 4.209 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 9996234 NKQFAWYDMBPPRZ-NRFANRHFSA-N 463.607 4.162 0 40 JIAB Cc1ccc(C)c(N2CCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)c1 10233792 SFNPBCOYNQWIMQ-UHFFFAOYSA-N 470.360 4.020 0 40 JIAB COc1cc(-c2nn3c(COc4ccc(Br)cc4)nnc3s2)cc(OC)c1OC 10312077 WQUOKJWNRXWJCF-UHFFFAOYSA-N 477.340 4.220 0 40 JIAB Cc1cc(C(=O)COC(=O)CCc2nc3ccccc3s2)c(C)n1NC(=O)c1ccccc1 10357849 DCDGSNBCGPPDFO-UHFFFAOYSA-N 461.543 4.457 0 40 JIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccc(CN3CCCCC3)cc2)cc1 10456863 DBSPJQDYGWASFC-UHFFFAOYSA-N 465.623 4.309 0 40 JIAB O=C(Nc1cccc(CNS(=O)(=O)c2cc(Br)ccc2Br)c1)C1CC1 10668663 MBRJQVVUACQGIL-UHFFFAOYSA-N 488.201 4.039 0 40 JIAB Cc1cccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)c4c(F)cccc4Cl)nc32)c1 11695385 CDSIDPQYYQERJQ-UHFFFAOYSA-N 477.887 4.368 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3cccnc3)c3ccc(OC)cc3)n2)cc1 12139666 WMKOCYXTSJRZFY-QFIPXVFZSA-N 475.574 4.424 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)c1ccc(Br)o1 12342549 CKDAGZKSLSURKP-UHFFFAOYSA-N 467.366 4.497 0 40 JIAB O=C(Nc1ccc(I)cc1C(=O)NCc1cccnc1)c1ccc(F)cc1 12374818 OQTZOLLZHIHCGW-UHFFFAOYSA-N 475.261 4.008 0 40 JIAB CC(=O)N1CCN(c2ccc(Oc3nc(CN4CCCC4)nc4sc(C)c(C)c34)cc2)CC1 12543916 RYPYCFAZXOWPEG-UHFFFAOYSA-N 465.623 4.365 0 40 JIAB O=C(NCCC(c1ccccc1)c1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12551295 AVFMURFUZWWVLF-UHFFFAOYSA-N 462.615 4.426 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)c1ccc(NS(C)(=O)=O)cc1 12605645 WQDQYOJQNHYERX-NSHDSACASA-N 482.381 4.234 0 40 JIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1cccc(C(=O)NC2CC2)c1)OCCO3 12733192 YIUNPKUSBSNMFO-GOSISDBHSA-N 475.589 4.177 0 40 JIAB CN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccccc1S[C@H]1CCS(=O)(=O)C1 12765902 WKDNHYFKCXLDRI-HNNXBMFYSA-N 459.511 4.137 0 40 JIAB Cc1ccc(-n2c(Sc3ccc4nnnn4n3)nc3sc4c(c3c2=O)CC[C@@H](C)C4)cc1C 12787670 KXYSULPAVNDRBK-GFCCVEGCSA-N 475.603 4.173 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1 12790114 GWJPUYYUEZAMLJ-OAQYLSRUSA-N 475.973 4.313 0 40 JIAB Cc1cc(C)n2c(CNC(=O)c3cc4c(C)nn(-c5cccc(C(F)(F)F)c5)c4s3)nnc2n1 12793292 PLZJCBORZPBISI-UHFFFAOYSA-N 485.495 4.399 0 40 JIAB CCCn1c(S[C@@H](C)C(=O)N(C)CC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCC3 12815578 HHVGGEZVWYHFKL-INIZCTEOSA-N 498.674 4.243 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)NCCc4cccc(F)c4)c(C)c13)CCC(C)(C)O2 12898090 VSFDKVDJGKKBSV-UHFFFAOYSA-N 453.510 4.254 0 40 JIAB biogenic CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13025409 ZGUXKGRGQADSFB-QHCPKHFHSA-N 461.518 4.298 0 40 JIAB CC(C)c1ccc(N(CC(=O)NC2CCCC2)C(=O)CCCC(=O)Nc2ccccn2)cc1 13027674 QSNJYLFSHSWTLS-UHFFFAOYSA-N 450.583 4.406 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccco2)no1 13505687 RRRTXIKKIYELFI-RUZDIDTESA-N 496.539 4.263 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1C 13613507 WBFXDKZVABCHQO-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(OC)c(OC)cc32)cc1 13634589 ZOMXCRMNVVSOJV-UHFFFAOYSA-N 493.947 4.024 0 40 JIAB COc1ccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1OC 13686789 KETJNRGSUTWEDL-UHFFFAOYSA-N 468.381 4.377 0 40 JIAB O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccccc1C(=O)NCCc1ccccc1 14181100 GHCYOWXTSAKODD-UHFFFAOYSA-N 457.559 4.175 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(Cl)c(N)cc2OC)cc1 15187237 BJFOLTPFBJQXJL-HSZRJFAPSA-N 493.947 4.474 0 40 JIAB COc1ccccc1NC(=O)Cn1c([C@@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 15922072 RYKAHCAZSPZQHY-OAQYLSRUSA-N 468.557 4.242 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)c1 15969179 GFPWAQIHWBGSEM-FCLIQBFMSA-N 493.563 4.018 0 40 JIAB biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 15996344 NAPWZHSPJUSRDX-FBAVSBLXSA-N 476.747 4.078 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16039411 SUHAARTWNXITOY-KEZOAJOQSA-N 451.526 4.334 0 40 JIAB O=C(COC(=O)c1oc2ccccc2c1COc1ccccc1)NCc1ccc2c(c1)OCO2 16045719 FEIUSXJVWKRMQH-UHFFFAOYSA-N 459.454 4.214 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1cccc(N2CCCC2=O)c1 16235843 HSDFJHFXICCTMD-UHFFFAOYSA-N 470.451 4.456 0 40 JIAB COC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(-n2cccc2)c1=S 16778167 QCQXGCPLMKKVQP-UHFFFAOYSA-N 467.938 4.273 0 40 JIAB O=c1c2cc(-c3cccs3)nn2ccn1Cc1nc(-c2ccc(Br)cc2)no1 16842802 MVFGEWGQMSKDQK-UHFFFAOYSA-N 454.309 4.085 0 40 JIAB Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(Br)cc4F)c3=O)n2)cc1 16843473 CBQIXPRBFZQLHA-UHFFFAOYSA-N 483.297 4.414 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)c2)C1 18255317 JHIMBLMIOZTAPS-IEGUWTFLSA-N 466.607 4.207 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCCC1 18255361 HZAHPKOXHJKNAX-OAQYLSRUSA-N 482.606 4.114 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1F 20009589 FQCBZQJHNLXNIS-IBGZPJMESA-N 462.930 4.016 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 20020127 UMTBCQPKVLILNY-LJQANCHMSA-N 468.575 4.369 0 40 JIAB Cn1c(CN2CCN(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)CC2)nc2ccccc21 20622165 GFDCIAQLUAAEHX-UHFFFAOYSA-N 496.036 4.350 0 40 JIAB COC(=O)[C@H](OC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3OC)nc12)c1ccccc1 21788889 SOUVJZNGAGUYHC-HXUWFJFHSA-N 485.418 4.495 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3ccc(F)cc3)C2)cc1Cl 22536539 MTFDGQNBGYWJTQ-DOTOQJQBSA-N 468.978 4.156 0 40 JIAB COc1ccc(CNC(=O)Cn2nc3c(c2NC(=O)c2cccc(C(F)(F)F)c2)CSC3)cc1 23139539 HBWIRRGOMXEUIV-UHFFFAOYSA-N 490.507 4.226 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 23878780 VRCWLQIXNPATLX-OLZOCXBDSA-N 458.363 4.128 0 40 JIAB Cc1ccc(Cn2ncc3c(C(=O)N4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc(C)nc32)cc1 23983917 DZEOTMRUWLHEFJ-UHFFFAOYSA-N 494.521 4.473 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccccc1OCC(=O)Nc1ccccc1F 24394969 SCHDNQWLTCIKMX-UHFFFAOYSA-N 472.520 4.360 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 24842879 DVFGNDNQZFHZAT-UHFFFAOYSA-N 484.540 4.003 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3C(=O)NC[C@H]3CCCO3)c12 29077210 CYWAZMASEHDVRF-GOSISDBHSA-N 456.502 4.359 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc(F)cc2)cc1 32901540 BDSWXHQDZIPOLV-FGZHOGPDSA-N 494.592 4.225 0 40 JIAB CCc1ccc(Oc2cc(N3CCC(C(=O)NCc4ccc(OC)cc4OC)CC3)ncn2)cc1 33311985 OFYOMHKCRMHSAP-UHFFFAOYSA-N 476.577 4.381 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)c(OCC)c1 33717737 YLGPASWEYZEOAJ-DJKKODMXSA-N 462.474 4.437 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCc3ccccc3)C2=O)o1 33768015 FHGIGDMLLBMPIH-ODLFYWEKSA-N 496.903 4.400 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 33937387 MTRVWGBLCDBVGB-VWNXMTODSA-N 464.614 4.288 0 40 JIAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)N(C)c2ccccc2)CCN(Cc2ccccc2)C3)cc1 35456447 UDIWGNFCNMYCOS-UHFFFAOYSA-N 478.596 4.440 0 40 JIAB Cc1ccccc1-c1cc(C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)c2cnn(C(C)C)c2n1 40146786 RZHAOPUVIOFJTK-FQEVSTJZSA-N 459.594 4.366 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(F)cc43)[C@@]23C(=O)Nc2ccccc23)cc1 57111186 KCHVYXZPZJNAHH-OMICENBGSA-N 481.527 4.149 0 40 JIAB CCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(Cc4c(F)cccc4Cl)nc23)cc1 64946549 ZNBFIRFQBKVVFW-UHFFFAOYSA-N 468.941 4.324 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc(C)cc2)C1 72314380 MHSOXYFTLUUAIZ-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB CN1CCN(C(=O)C[C@@H](c2ccccc2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1 96114585 GICSVNCSFDWENX-NRFANRHFSA-N 484.552 4.167 0 40 JIAB biogenic COC(=O)c1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(OC)cc2)cc1 96335936 JEFXFJHXEMMCQA-XUZZJYLKSA-N 471.465 4.120 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 100281090 TZGISSIFXJMUTL-XPRTXTSQSA-N 493.357 4.233 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(OCC)ccc3n2CC)cc1 100821109 LWJIJRBFYIGCEZ-VHXPQNKSSA-N 475.636 4.283 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1nnsc1NC(=O)N1CCCC[C@@H]1c1cccnc1 101377076 DBOCKPWIPPZMDE-HXUWFJFHSA-N 475.578 4.146 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C[C@H](O)COc1ccc(C(C)=O)cc1)CC2 102488683 GANOYVCWAIYFDZ-FNZWTVRRSA-N 467.587 4.355 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@H]2c1ccc(Br)cc1 102686647 FUKKCRWUMDKAFP-BHIFYINESA-N 462.347 4.138 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 102700293 HUIYPMWXPZQSQU-XPWALMASSA-N 464.905 4.408 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 108271918 KATUMNKPZAQBEC-INIZCTEOSA-N 455.559 4.276 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Br)cc1 222668384 PRMLVNDHYICMJG-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Cl)c3)no2)S(C)(=O)=O)c1 222800003 CXDUCEFNEHKDLZ-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB CCCSc1nnc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)s1 223072825 MROGRKSZZOSYCT-UHFFFAOYSA-N 462.622 4.426 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n1Cc1ccccc1 223181410 KKGMRVAQABXTPR-SVBPBHIXSA-N 489.689 4.243 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1c(F)cccc1Cl)c1ccccc1F 223190633 UJOQSIUUIKMUBB-UHFFFAOYSA-N 476.998 4.214 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223545723 UGVRKRGNCPULGM-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223956330 ZHDNUIQWMCYVEI-LJQANCHMSA-N 473.422 4.350 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224000834 LMVPTGSMLDXNGW-IBGZPJMESA-N 473.573 4.142 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 224748929 XMZFPDOJVCASPQ-UHFFFAOYSA-N 454.567 4.327 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 225190494 NKFZDSAVRMVHFQ-MRXNPFEDSA-N 465.363 4.301 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015042 WTVZZKLONWLTGS-LJQANCHMSA-N 496.681 4.351 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)cc1Cl 226050908 SOAKPLPEDJIHLF-UHFFFAOYSA-N 490.984 4.337 0 40 JIAB CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@@H]1CCOC2(CCN(c3ccccn3)CC2)C1 257281018 ONIBGFBHCXTGJG-HSZRJFAPSA-N 472.593 4.296 0 40 JIAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC[C@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1 257311511 UJVJXIMBDXAJQM-NOZRDPDXSA-N 451.954 4.428 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 408545409 LFTYTCSEYQOQFT-GOSISDBHSA-N 495.601 4.301 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)c1 408561761 KZRJHHYCOPJWBD-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1ccccc1 408615544 QLQSZPJRJUPHRH-UHFFFAOYSA-N 465.575 4.292 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@H]2C1 408655476 CZHNFQZXPSTVED-UAOJZALGSA-N 454.910 4.061 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1C 408662989 NEGZAQHMALGRGY-BGACZQCLSA-N 474.557 4.188 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2c(C)cccc2C)cc1 408669597 XCTFWFBYMLEPFW-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc2ccccc12 408671950 YLZMHMDHGJDPJQ-WFDFDODZSA-N 468.509 4.171 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)ccc1OCc1cccc(C)c1 409016502 JPMSKOBVYFEOCI-OEAKJJBVSA-N 485.540 4.422 0 40 JIAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(Cl)cc4)c(=O)n32)cc1 409032090 ITXMJINRQAOHFY-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 409140922 HAEKCSQFMKWNED-UHFFFAOYSA-N 478.492 4.244 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccccn2)C1=O)Nc1ccc(Br)c(Cl)c1 409200771 JGNJHNFUXHXFHK-ZSOIEALJSA-N 452.717 4.173 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 409357457 JAQCFYQZQOZMRM-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 409388657 VDLKDIODKWCTBP-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1cc(C)cc(C)c1 409390015 SQLYRNJRKKNWDL-UHFFFAOYSA-N 466.603 4.441 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2)cc1 409391942 PIBRQHUXVHZLNF-UHFFFAOYSA-N 462.474 4.182 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)c12 504579468 MIKIZEXKNOECKV-UHFFFAOYSA-N 462.531 4.233 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)COc3ccccc3)CC2)COc2ccccc2C1=O 643579497 BUDIKZZAGVENAY-UHFFFAOYSA-N 480.605 4.026 0 40 JIAB O=C(C[C]1C/C=C/CCC(=O)O[C@H](c2ccccc2)CNC1=O)NCc1ccc(Cl)cc1 1560403776 XKOGQPSXOWWGEJ-VQLVADFHSA-N 453.946 4.062 0 40 JIAB CC(C)(C)OC(=O)NCCCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)O 2037873253 QSDMKSJMRLVRQU-UHFFFAOYSA-N 468.598 4.481 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cc1 870432 MZBJCNWAYDUBMU-UHFFFAOYSA-N 472.570 4.435 0 40 JIAB Cc1cccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)c1 906653 JAFZCYMAFGRNCD-UHFFFAOYSA-N 497.665 4.192 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C[C@H]2CCCO2)c(C)c1 923531 BRIZFAITYDEIBM-HXUWFJFHSA-N 451.596 4.417 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1 983450 YQQCJEYTPUETJR-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 1899946 QOXWMHUIAAHGSK-ZDQFFALBSA-N 483.568 4.321 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nnc2-c2ccccc2F)cc1 2626924 QXHCLGZZYLTVMQ-UHFFFAOYSA-N 473.533 4.459 0 40 JIAB Cc1cc(C(=O)CSCc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)c(C)n1C 2656146 LCFXFLGMZNHERX-UHFFFAOYSA-N 451.596 4.162 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NC1CCCCC1 3579120 WZPQUDASJCWTCQ-UHFFFAOYSA-N 472.504 4.484 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 6136128 CBUOVLBEYIYTLB-UHFFFAOYSA-N 479.558 4.185 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1 8614035 IFALSHIZRKGWLP-UHFFFAOYSA-N 482.005 4.054 0 40 JIAB aggregator CC[C@@H](C)c1ccc(-n2c(SCc3nc(N)nc(N)n3)nc3ccc(Cl)cc3c2=O)cc1 8709362 XZUZMWVQALMIDR-GFCCVEGCSA-N 467.986 4.194 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 8824723 BANMJFPJVBAAJW-VWLOTQADSA-N 481.552 4.159 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC 8845464 MOZLZRKDHHGGEV-RUZDIDTESA-N 456.502 4.330 0 40 JIAB COC(=O)[C@@H](CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2 9327364 PZXUCHKVZSUSQM-HVXRNWAXSA-N 484.681 4.364 0 40 JIAB C[C@@H](OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccccc2)cc1)C(=O)c1ccccc1 9445898 QDOWLJGDWUAMQW-LJQANCHMSA-N 487.508 4.260 0 40 JIAB CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 9592042 ILTDMLJTOAIVCO-IHNWZIPXSA-N 458.341 4.079 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@H]2CCSc3ccccc32)cc1 9594716 RXKSWFHCRCZCAC-FPOVZHCZSA-N 494.642 4.076 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1 9599906 SNJUDQKWRMTXFY-UHFFFAOYSA-N 476.967 4.351 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2[C@H]1c1cccnc1 9602001 SPRHHZWXUTXOEB-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB O=C(C[C@@H]1C(=O)N(CCc2ccccc2)C(=S)N1Cc1ccccc1)Nc1ccc(F)cc1 9805315 XEYRDMSNBWBNCK-HSZRJFAPSA-N 461.562 4.395 0 40 JIAB Cc1csc2nc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)cc(=O)n12 9847197 QITSBTDLUUEQDD-UHFFFAOYSA-N 459.000 4.191 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)ccc1OCC(C)C 10021883 AZZHROTYDDFOFI-UHFFFAOYSA-N 458.536 4.054 0 40 JIAB CCn1c(=O)n(CCC(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)c2ccccc21 10444535 AUIVREMFTLVRPS-UHFFFAOYSA-N 488.544 4.121 0 40 JIAB Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCOCC3)c(OCCCN(C)C)c12 12408188 GFRHSKYRTQFHKH-UHFFFAOYSA-N 475.014 4.123 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 12547754 XKEGNZDKHGXFII-UHFFFAOYSA-N 476.558 4.275 0 40 JIAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)n(-c2ccc(F)cc2)n1 12757954 WDVNBSGPHBUMKT-UHFFFAOYSA-N 464.328 4.136 0 40 JIAB Cc1ccc(NC(=O)c2nnc(CN(C)CCOc3ccc(Br)cc3)s2)cc1 12764041 VBKLINDOPSCCFT-UHFFFAOYSA-N 461.385 4.372 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1 12770467 KCBBONYNTDQDSU-FQEVSTJZSA-N 478.423 4.169 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N[C@@H]2CCCc3[nH]c(=O)ccc32)cc1 12787756 DFCVOBPGEAQBCG-AOYPEHQESA-N 498.583 4.035 0 40 JIAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1 13150795 QKQODVZSGANOPT-SANMLTNESA-N 488.588 4.190 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 13494297 OMCOUZOMEYQILP-UHFFFAOYSA-N 472.593 4.101 0 40 JIAB CCC[C@H](c1nnnn1C1CCCCC1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501040 LOHTWROGCBAAJD-HSZRJFAPSA-N 466.630 4.362 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 13669239 IDPISPXQHZHELN-MHZLTWQESA-N 465.663 4.499 0 40 JIAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccc(Br)cc1 14071289 LPUTZQVNHADUIP-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)NC1CCN(Cc2ccccc2)CC1 14201468 KQHVFCRFFFKEKW-NDEPHWFRSA-N 457.618 4.304 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(N[C@@H](C)c3cccc(S(N)(=O)=O)c3)c2c1C 14247097 DQBHOGLKZGYZKF-INIZCTEOSA-N 473.668 4.361 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 15563753 NIADPPIWYMIRDF-FQEVSTJZSA-N 450.604 4.378 0 40 JIAB CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 15953870 CDZRYNQLEUMRFT-QMHKHESXSA-N 476.529 4.196 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1OC 16636661 LECIGZHRELVSKM-UHFFFAOYSA-N 494.613 4.010 0 40 JIAB O=C(CN1CCN(C(=O)c2csc(-c3cccs3)n2)CC1)Nc1ccccc1C(F)(F)F 18125622 GNQLRBKYIPESKT-UHFFFAOYSA-N 480.537 4.287 0 40 JIAB O=C(COc1cccc2ccccc12)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199946 RLLVYLPFMCVHNY-UHFFFAOYSA-N 474.538 4.019 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 18202765 RRMMJWRWZOMDGT-UHFFFAOYSA-N 487.025 4.247 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 19868603 QBSYWGBKQLXZIM-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB COC(=O)c1cc2cc(NC(=O)Cc3cnc(-c4ccc(Cl)cc4)[nH]c3=O)ccc2s1 19937740 ULBCOHKLCKDFKV-UHFFFAOYSA-N 453.907 4.273 0 40 JIAB CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2 19999582 IHCMAQXWUYVJFH-YIXXDRMTSA-N 466.647 4.119 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)CC1 22919282 JUFSJAOTNWMPQP-QHCPKHFHSA-N 484.644 4.350 0 40 JIAB O=C(CN1CCN(CC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)CC1)N1CCCCC1 22930287 UHIHKAKOGGEJPQ-UHFFFAOYSA-N 485.053 4.099 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1F)c1ccccc1Cl 23511010 LYDBLUFJDGUMSQ-UHFFFAOYSA-N 487.984 4.238 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)CCc3nc4ccccc4s3)n2)cc1 24983045 KFCPGDDHFOKLLI-UHFFFAOYSA-N 458.590 4.363 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CCCn1c(C)csc1=O)CC2 26367174 JLVXBODAMORAGS-DEOSSOPVSA-N 452.576 4.190 0 40 JIAB Cn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc3c(c2)OCCCO3)c1=O 28539094 OOEGEPQDFLURNM-UHFFFAOYSA-N 475.368 4.135 0 40 JIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C(=O)c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C 29370934 YRPWOVSKJVSJNL-UHFFFAOYSA-N 499.537 4.390 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(C)c4)C3)nc3ccccc32)cc1 31903620 MWHLFOWJXMJEEQ-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB COc1c2c(c(NC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)c3c1OCO3)CCN(C)C2 32124159 IVIZKYUZBNISSS-UHFFFAOYSA-N 476.558 4.373 0 40 JIAB biogenic COc1ccccc1[C@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1nccn1C 32842370 NNSHVAYCQDGOML-NRFANRHFSA-N 456.340 4.060 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5ccccc5Cl)CC4)nc3s2)c1 32996167 SDRXLIMEDCNHEH-UHFFFAOYSA-N 480.981 4.134 0 40 JIAB O=C(CN1CCN(C(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CCC3)CC1)N1CCCC1 40037681 XLYDVAZXHLTSLS-VZCXRCSSSA-N 484.600 4.085 0 40 JIAB CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)(C(=O)Nc2ccc(-n3cccn3)nc2)CC1 40152799 JPWKFTJVQNEYPO-UHFFFAOYSA-N 462.554 4.088 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 44857230 WQJISLSEHWFJPX-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB Cc1ccc(Sc2ccc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)nn2)cc1 45921341 PYWBCJXBFIYGCW-UHFFFAOYSA-N 462.575 4.198 0 40 JIAB CCOc1c(Br)cc(CNCCS(=O)(=O)c2ccccc2)cc1Br 48301133 QLHZIIMOPZBAHM-UHFFFAOYSA-N 477.218 4.174 0 40 JIAB COCCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C)cc3Cl)c2c1=O 48988109 UQNWDDFQTILIJS-UHFFFAOYSA-N 450.926 4.112 0 40 JIAB Cc1ccccc1N(CC(=O)NCCOc1ccccc1Cl)S(=O)(=O)c1ccccc1 59475198 WTJKYSOQPWISFC-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)c(F)c3)Oc3ccc(C)cc32)cc1 64985928 YYYFYPIYASLQTP-JOCHJYFZSA-N 458.486 4.177 0 40 JIAB COc1cccc(-n2nnc(C(=O)NCc3cccc(C(F)(F)F)c3)c2-c2ccncc2)c1 67261775 BQNUWCSHLUYOSX-UHFFFAOYSA-N 453.424 4.287 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCc2cc(Br)ccc21 68784527 FHJIKVFJMFOQQW-UHFFFAOYSA-N 477.424 4.146 0 40 JIAB COc1cc(NC(=O)CN2CCC[C@@H]2[C@@H]2CCCN2Cc2ccccc2)c(OC)cc1Cl 71792462 HEAOYAYVMKWMSK-FCHUYYIVSA-N 458.002 4.425 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1NC(C)=O 89635098 XUPROSVQESXMFD-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3cccc4c3n(c2=O)CCC4)S1 96117028 NSTARALUXYCZIA-UWJYYQICSA-N 464.591 4.454 0 40 JIAB CCc1ccc(N2C(=O)C[C@H](N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1 100750507 VUFGYFHBXDXNAH-VWLOTQADSA-N 474.532 4.414 0 40 JIAB CCCOc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(O)c(OC)c3)C2=O)cc1 102722579 NQPPPVRLHXBNOG-CCDWMCETSA-N 474.513 4.241 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)S(C)(=O)=O)c1 113966097 UUAKSUPIAZRBPV-UHFFFAOYSA-N 477.630 4.232 0 40 JIAB COc1cccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)c1 138856761 AHMCGYWBGOIATF-GOSISDBHSA-N 490.512 4.031 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccccc1F 205797914 OWHYBJOEIJZQFA-HYARGMPZSA-N 484.549 4.462 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC 216378695 YAFMBDMHIFCWPI-UHFFFAOYSA-N 481.014 4.194 0 40 JIAB CCOc1cccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 216495907 RCVMVNUIVIWRNB-UHFFFAOYSA-N 450.988 4.233 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1C 222777854 RNOQCHJKGZZFPB-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 223137778 ZRXXTOQQGUSOQB-LJQANCHMSA-N 467.791 4.343 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223278762 WCRZICWLHTVREZ-SFTDATJTSA-N 470.440 4.169 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)cc2C)cc1 223549666 YKMPTVPQPYMSBR-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB COc1ccc2c(c1)[C@@H](NS(=O)(=O)c1cc(Br)ccc1OC)CC(C)(C)O2 223557626 QOBLDBAYEASEJB-HNNXBMFYSA-N 456.358 4.047 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 223644660 INBLHENXBBXNNX-LEWJYISDSA-N 458.946 4.200 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)(C)C)CC2)cc1 223710259 DJCHCECTOSEVOR-UHFFFAOYSA-N 472.651 4.030 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)cc1 223871394 CEFQTIRMYQECKD-UZUQRXQVSA-N 458.530 4.334 0 40 JIAB COc1ccc(Nc2cc(NCCNC(=O)Nc3cc(Cl)ccc3OC)nc(C)n2)cc1 224139214 IYJZHTUYSWHJDL-UHFFFAOYSA-N 456.934 4.433 0 40 JIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 224498210 ZVONSGZCPWXBEB-LJQANCHMSA-N 474.608 4.173 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCC1)c1ccc(Oc2ccccc2)cc1 224766523 RKCPWXISSJZWDO-UHFFFAOYSA-N 493.629 4.157 0 40 JIAB CCOc1ccccc1N(CCCC(=O)N[C@@H](CC)c1ccc(OC)c(C)c1)S(C)(=O)=O 225437656 BPPIFPSBCUUUDY-FQEVSTJZSA-N 462.612 4.216 0 40 JIAB COCCn1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1cc(C)ccc1C 225627121 NUSZUQXOBFHWIU-JWQCQUIFSA-N 477.634 4.148 0 40 JIAB COc1ccccc1-c1nc2sc(=Cc3ccc(-c4cccc(Br)c4)o3)c(=O)n2n1 254292711 XWMALEWGSUFTFJ-UHFFFAOYSA-N 480.343 4.397 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cc(Br)cc2C)C1 260723321 XRXLBYDWEZFXII-HNNXBMFYSA-N 499.402 4.253 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c1 260925600 WATOWVOXSDIOOV-QFWMQHCXSA-N 464.591 4.256 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O 408559178 USCCZIYDYHGCSY-LLVKDONJSA-N 450.866 4.161 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)cc2C)cc2cc(Br)ccc21 408579431 NILDKYBKNGVOGB-HNNXBMFYSA-N 485.382 4.258 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)NCc1ccccn1 408609548 TYQLGESFDCZEDT-UHFFFAOYSA-N 499.898 4.250 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(NC(C)=O)cc3)n[nH]2)sc(C)c1C 408637349 IVNDPMMCXXGVHH-UHFFFAOYSA-N 473.580 4.016 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2)ccc1Br 408663120 LHFWSPQXWFBIGE-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@H]12 408669388 WGNYLZCTWUIPLZ-PNEUHGTJSA-N 499.350 4.491 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c1C 408674354 ZFNGKRNCWOUCGK-SYMSJMEQSA-N 474.557 4.188 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c1O 408884500 UHLDYGIEHHUUHJ-SXGWCWSVSA-N 466.437 4.485 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409125981 KXLQSVWYYZFXLM-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCC[C@H](C)NC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 409323349 NQYLWJGQPMFFAV-INIZCTEOSA-N 453.402 4.258 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1OC 409340601 AAGADLJDCLGAIW-DEDYPNTBSA-N 456.520 4.168 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 409355323 CKFKYIYRPBYCQQ-KPKJPENVSA-N 473.961 4.151 0 40 JIAB Cc1cc(OCC2(O)CCN(CC(=O)NCc3cccc(OC(C)C)c3)CC2)cc(C)c1Cl 585271165 KSKZHJJEHUACDU-UHFFFAOYSA-N 475.029 4.266 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n(C)n1 643561148 AFOJTLGUBOAEGS-MUUNZHRXSA-N 480.653 4.105 0 40 JIAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCCc1ccccn1 643576669 DPPOMCCIDZTHRR-UHFFFAOYSA-N 460.578 4.383 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 665489 UBEHQHDSWBXSPH-UHFFFAOYSA-N 490.940 4.393 0 40 JIAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 879896 YJGZRPCZXRVUIZ-UHFFFAOYSA-N 460.559 4.340 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)c1 882502 XEDPJQOVRUYZAB-HXUWFJFHSA-N 498.605 4.358 0 40 JIAB CCOC(=O)c1sc(NC(=O)COc2ccccc2Br)c(C(=O)OCC)c1C 942890 UVWIQUPYHHLTIR-UHFFFAOYSA-N 470.341 4.190 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374415 AIPFEFFHYROZKM-SANMLTNESA-N 495.587 4.120 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2153253 FEFHHZNUZXOYNM-XMMPIXPASA-N 469.493 4.376 0 40 JIAB biogenic Nc1c(C(=O)Nc2cccc(F)c2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2291901 SYVXWVAAXBRHMO-UHFFFAOYSA-N 455.449 4.335 0 40 JIAB CCOC(=O)c1c(N)n(CCNC(=O)c2ccc(Cl)cc2Cl)c2nc3ccccc3nc12 2431001 RVKRRBCJUBDMLX-UHFFFAOYSA-N 472.332 4.080 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)[C@@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)c[nH]c12 3390525 NDFHQNJUSGXMOP-NBGIEHNGSA-N 466.534 4.186 0 40 JIAB O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 3435593 ALRFEOOKRZLFRU-UHFFFAOYSA-N 472.872 4.252 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(OC)c(OC)c2)nc1C 3643265 CCIGEDSGWFPPHT-IBGZPJMESA-N 492.509 4.112 0 40 JIAB COc1ccc(C(=O)CC2=N[C@H]3NN(c4ccccc4)C(=O)C3=C2CC(=O)c2ccc(OC)cc2)cc1 5664077 RIWNLBPCXLAPHA-NDEPHWFRSA-N 495.535 4.178 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1 8438552 GKRGPXWHUVXKEC-GVMLUORFSA-N 494.572 4.026 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)cc1 8816088 KDNCITSKFHYHCF-HXUWFJFHSA-N 477.671 4.397 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)c2)cs1 9048138 UVEQALKSFXSFGV-GOSISDBHSA-N 492.022 4.482 0 40 JIAB COc1cc([C@H]2Nc3ccccc3C(=O)N2c2cccc(C)c2)ccc1OCC(=O)N1CCOCC1 9218927 NLNIBQVXVWEEHZ-MHZLTWQESA-N 487.556 4.012 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc4c(c3)CCC4)o2)c1 9255457 WKGWOSJXEIFYDA-UHFFFAOYSA-N 471.604 4.231 0 40 JIAB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)N1CCc2ccccc21 9464501 NEYSMEQGLOWABV-INIZCTEOSA-N 471.604 4.072 0 40 JIAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Cc1nc2ccccc2s1 9469426 LIQMUBDHHRVNSQ-UHFFFAOYSA-N 464.513 4.222 0 40 JIAB CCn1c(S[C@@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9669432 RRFMOBZXOYIOBC-HSZRJFAPSA-N 498.674 4.343 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 9670128 LMJFMPIDTYDBPK-UHFFFAOYSA-N 493.629 4.330 0 40 JIAB O=C(OCc1csc(-c2ccccc2)n1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 9724740 JTJNCBYIUFXLQE-UHFFFAOYSA-N 493.404 4.370 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc(C)c32)cc1 9753085 IMJKIGFOHGKJNG-SANMLTNESA-N 475.545 4.361 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccc(F)cc4)cc3)C2=O)cc1 9846624 RCSGUVBELCNMLP-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 9871779 AGIJZFGXODENNW-HHHXNRCGSA-N 487.512 4.046 0 40 JIAB C[C@H](NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1cc2ccccc2o1 10035852 MYCTVSGLWLJRBE-KRWDZBQOSA-N 473.620 4.362 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)C(C)(C)Oc1ccc(Br)cc1 10119968 WLWUSVVOQYIXBD-UHFFFAOYSA-N 488.367 4.420 0 40 JIAB O=C(Nc1ncnc2sccc12)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 10187274 BRPCZPABVPJKHX-UHFFFAOYSA-N 450.545 4.085 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1NS(C)(=O)=O 10364741 ZKIDRSPXUDEFDG-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CC1CCN(C(=O)[C@H](C)Sc2ccccc2C(=O)O[C@H](C)C(=O)N2CCC(C)CC2)CC1 11526204 RCOZXFQVXSOFRS-UXHICEINSA-N 460.640 4.230 0 40 JIAB O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1cccc(Br)c1 12376467 DBKGVZPPZXJSBY-UHFFFAOYSA-N 490.357 4.333 0 40 JIAB biogenic,in-vitro COc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)CC2)c1 12537439 SWTDNRWPPANSFS-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 12551216 HCIOTRVSZCUOLM-INIZCTEOSA-N 475.014 4.267 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1 12552700 HSMZYSQTNQKMDJ-QGZVFWFLSA-N 452.532 4.058 0 40 JIAB CC[C@H](NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O)c1ccc(Br)cc1 12746863 GNBKTLFSJOZJBU-SFHVURJKSA-N 451.386 4.042 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1=NN(c2ccc(C)c(Cl)c2)C(=O)CC1 12782471 UBGLHTYTKJTMDZ-UHFFFAOYSA-N 486.359 4.070 0 40 JIAB COc1ccc(NC(=O)CCc2c(C)c3ccc(C)cc3oc2=O)cc1S(=O)(=O)N1CCCCC1 12789093 WTRAXLUQGQCDJP-UHFFFAOYSA-N 498.601 4.164 0 40 JIAB CC(=O)NCCc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n2)cc1 12971442 BZBWMBNXFDIXLP-UHFFFAOYSA-N 471.586 4.415 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccco3)o2)cc1 12987737 MLHRGPJVJSWASQ-UHFFFAOYSA-N 478.530 4.042 0 40 JIAB CCCOc1c(Br)cc(C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC 13010880 PSFHURMONSCBEY-UHFFFAOYSA-N 453.308 4.096 0 40 JIAB O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)Nc1cccc(I)c1 13022715 IYPNJOZAEQBWMQ-SFHVURJKSA-N 478.330 4.228 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)c1 13117283 JVLBMLQXGZBTSS-UHFFFAOYSA-N 483.619 4.046 0 40 JIAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497769 QAHVOQQCPGNIKZ-RUZDIDTESA-N 476.602 4.477 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506647 UZBMLAGTNCASQF-XMMPIXPASA-N 463.534 4.053 0 40 JIAB Cc1cc(C)c(-c2cc(NC(=O)CN3CCN(c4cnccn4)CC3)n(-c3ccccc3)n2)cc1C 14248364 KZYNXFXCALKBDI-UHFFFAOYSA-N 481.604 4.015 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccccc3)n2-c2ccc(C)c(C)c2)NC(=O)N[C@H]1C 14356877 HPIAQMAXFNHUOC-KRWDZBQOSA-N 477.590 4.162 0 40 JIAB COCCn1c(SC[C@H]2CN(CC(C)C)CCO2)nc2scc(-c3ccc(F)cc3)c2c1=O 19358571 YLRFJLXWGXUISZ-LJQANCHMSA-N 491.654 4.359 0 40 JIAB C[C@@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccnc4)cc3)cc2)C1 19933119 MHVZDHHLLSRCRY-LJQANCHMSA-N 464.591 4.367 0 40 JIAB COc1ccc([C@@H](CC(=O)NCc2ccc(Cl)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935823 UCCFMGHOUFKPFU-HSZRJFAPSA-N 472.994 4.417 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3cc(C)ccc3C)cc2c1 20081366 WOWYCWQHPZWQEX-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB O=C1Nc2ccccc2C2=N[C@@H](CN3CCN(C(c4ccccc4)c4ccccc4)CC3)CN12 20219134 ZJORPVNIQYHQMS-QHCPKHFHSA-N 451.574 4.070 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3Br)o2)cc1OC 20759996 MBCCDDATTQHILE-UHFFFAOYSA-N 464.341 4.171 0 40 JIAB COc1cc(C(=O)Nc2cccc(C)c2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254389 LFEFYJRLSBRTED-UHFFFAOYSA-N 472.538 4.370 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2ncc(Cl)cc2Cl)n1-c1ccc(F)cc1)N(C)C 22522605 ZXOFCALKKORJCX-LLVKDONJSA-N 469.373 4.462 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)Cc2ccccc2F)cc1 22535847 MXRCQDZGZJFUIH-GOSISDBHSA-N 458.530 4.342 0 40 JIAB O=C(Cn1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1=O)c1ccc(Cl)s1 23022095 BLSFTTVPFCTXDT-UHFFFAOYSA-N 491.034 4.090 0 40 JIAB CCOC(=O)c1c(C)oc2ncn(Cc3csc(COc4ccc(Cl)cc4)n3)c(=O)c12 24828950 UAKGZRLTUBHOKE-UHFFFAOYSA-N 459.911 4.212 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N(Cc2cccc(Br)c2)C2CC2)c1 25093948 BWZZZFXUPXSPHH-UHFFFAOYSA-N 471.804 4.158 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)cc1 25157663 BYXADABHVPAQFN-UTKZUKDTSA-N 450.988 4.017 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(F)cc2)s1 27740115 XQGZSOQFYNEUNC-YPMHNXCESA-N 464.371 4.181 0 40 JIAB CC(C)c1noc([C@@H](C)N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)n1 27769437 JNAPPXXMUPIEOS-CYBMUJFWSA-N 459.900 4.183 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)c(Br)c1 32770754 MHXQOPVIRRWWCA-NWDGAFQWSA-N 458.296 4.025 0 40 JIAB C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 32830540 SIHPJNZMKLPYPF-MRXNPFEDSA-N 475.376 4.251 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2cnc3c(cnn3C(C)C)c2)cc1 32866006 QRDVSDZLXLLNPQ-UHFFFAOYSA-N 487.516 4.069 0 40 JIAB Cc1ccc(C)c(NC(=O)N2CCN(c3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 32996143 KBNFXRWQEMYXLY-UHFFFAOYSA-N 474.590 4.097 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1 33265050 OUHCTRUJXUYGPH-UHFFFAOYSA-N 474.542 4.329 0 40 JIAB COc1ccc(OC)c(-c2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)o2)c1 35586243 NTUQIZYHWAWCLH-UHFFFAOYSA-N 455.414 4.383 0 40 JIAB COc1cc(/C=C2\C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)N=C2O)cc([N+](=O)[O-])c1O 38186646 XHVZITTZIUSXCF-WMZJFQQLSA-N 485.758 4.488 0 40 JIAB Cc1nn2c(ncc3c(=O)n(NC(=O)COc4ccc5ccccc5c4)ccc32)c1-c1ccc(F)cc1 40397004 CFXKQOYWSYHJNP-UHFFFAOYSA-N 493.498 4.461 0 40 JIAB O=C(Cc1ccc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3)c2=O)cc1)NC1CCCCC1 45899785 OPKMFJWFCHJCNM-UHFFFAOYSA-N 485.559 4.331 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(=O)n(-c4cccc(C)c4)c(N4CCCC4)nc3c2)c(OC)c1 48990462 FWHARLQEKMSUDQ-UHFFFAOYSA-N 498.583 4.242 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N(C)C3CCCCC3)cc2c1 57594891 XZNXONRZIUDLDX-VWLOTQADSA-N 490.583 4.455 0 40 JIAB Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(O)n1 64774620 KCDGYVAJQBJTNP-HNNXBMFYSA-N 451.552 4.266 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)N1CCN(c2ccc(F)cc2)CC1 67216212 FKISRCXWJHZDTH-UHFFFAOYSA-N 498.580 4.166 0 40 JIAB COc1cccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1 67319789 JVEXEMXTHXKMCG-HNNXBMFYSA-N 466.538 4.139 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1S(=O)(=O)N1CCCCCC1 89651212 ZEGMLIXEICBDPW-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]1c1ccccc1 95474075 RQBJLHJFLJLWAV-PWAXXQIMSA-N 465.597 4.455 0 40 JIAB COC(=O)C[C@@H]1c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)Oc2nc3sccn3c21 96114086 KDSNVOMOULXCNF-CYBMUJFWSA-N 476.466 4.381 0 40 JIAB biogenic COc1cc(C(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2)cc(OC)c1OC 96634900 PLCMPCJNYBJTIF-DEDYPNTBSA-N 459.454 4.276 0 40 JIAB Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O 100069150 IEJWVBLOGSTQRE-CQSZACIVSA-N 456.289 4.117 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3C[C@@H]2C)cc1)c1ccccc1 222641882 RMWSAFQKGNOUSQ-OALUTQOASA-N 450.560 4.083 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223071474 ZXTLZXKISCRLST-JOCHJYFZSA-N 472.607 4.108 0 40 JIAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 223230284 NQUXKVQYJXZSKZ-KRWDZBQOSA-N 492.663 4.337 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1I 223485688 MRCRXSNXXKURSB-RBUKOAKNSA-N 489.386 4.199 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223995912 HIYXWYITGMBVRN-KRWDZBQOSA-N 477.399 4.007 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224631673 FGVMHUIFMWRFCE-NRFANRHFSA-N 498.476 4.450 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2C)[C@H](C)C(=O)NC2CCCCC2)c1 224695892 FZSPYMUZTJKHSC-HXUWFJFHSA-N 468.594 4.257 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)c(C)c1 224888947 DWTSKJWLIPAUKB-UHFFFAOYSA-N 488.556 4.357 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)CC2)cc1 225483791 XYKGZHPYKMMOLT-UHFFFAOYSA-N 496.633 4.060 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225510360 WXXOJKXLRSNUJB-JOCHJYFZSA-N 482.577 4.122 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cc(Cl)ccc3C)S(C)(=O)=O)s2)cc1 225643309 HPHQBIRFZHPYPY-AWEZNQCLSA-N 465.000 4.269 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 225779186 CRVBLGNXRSVSRX-IBGZPJMESA-N 482.602 4.339 0 40 JIAB CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)CC1 225802666 RMFZRODNHPIHMO-UHFFFAOYSA-N 494.082 4.165 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1C 245240849 UHXGWGDLZPTNPY-VSKRKVRLSA-N 478.570 4.333 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N(CCc2ccc(Cl)cc2)CC(=O)O)cc1 257252511 JVAPKUSUILBNJR-RUZDIDTESA-N 490.987 4.371 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1)C(=O)NC1CCCCC1 408606407 IQPAKOVOZLMSFA-AWEZNQCLSA-N 454.951 4.496 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(NC(C)=O)c1)c1cccc(C)c1 408611065 PXOLUAPBLPVRQG-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB C[C@H](C(=O)OCC(=O)Nc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 408667284 SIYMXLRTPUABGM-MRVPVSSYSA-N 490.126 4.467 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1 408695168 LUFOLOTXCJAKRH-UHFFFAOYSA-N 483.389 4.087 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 409187898 CPUKLXPPKKCHAY-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1 409244890 KCSLPYUTMDTMGY-LICLKQGHSA-N 489.322 4.038 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1 409341185 DHHBLQPCJXVNPR-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(C)c(C)c1 409388460 JAFTYQFIYXQARO-UHFFFAOYSA-N 466.603 4.441 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)cc1OCCn1ccnc1 585270584 GHNMLKLJMYZYHT-UHFFFAOYSA-N 471.985 4.030 0 40 JIAB C/C=C(/C)C(=O)O[C@@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@@H]4[C@@]12O)[C@@H]1[C@@H](C[C@@H]3C)C1(C)C 2060999918 STFFIQHUWFISBB-ALYXMSBLSA-N 470.606 4.131 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(C)cc2C)cc1OC 1103971 DZXZJDWSAJIMAQ-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2ccncc2)Cc2ccc(OC)cc2)C1=O 1362360 PJIHKESTIQIOCQ-XMMPIXPASA-N 459.546 4.132 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nnc3sc4ccccc4n23)cc(C(=O)OCC)c1 1803642 WPMREMVNTZGZKT-UHFFFAOYSA-N 484.559 4.028 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1 2287022 AZOBJITZSKUNNP-UHFFFAOYSA-N 451.530 4.196 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NC(=O)NCc1ccccc1 2616389 IAQJVWCOFJXBPZ-UHFFFAOYSA-N 489.576 4.445 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)CC(=O)Nc1ccc(F)c(F)c1F 2650922 SYCRUUWOFMVJCV-UHFFFAOYSA-N 489.881 4.497 0 40 JIAB O=C1CS[C@@]2(C(=O)N(CN3CCCCC3)c3ccccc32)N1c1cccc(C(F)(F)F)c1 3669479 JLNYIXZDUFJPFE-QFIPXVFZSA-N 461.509 4.428 0 40 JIAB CC1=C(C(=O)OCc2ccc3c(c2)OCO3)[C@H](c2ccccc2OCc2ccccc2)NC(=O)N1 4113528 FSQMGEVFZRRFOR-VWLOTQADSA-N 472.497 4.366 0 40 JIAB CN(Cc1ccccc1)Cc1cn([C@H]2CO[C@@H]3[C@@H](NCc4ccc(-c5ccccc5)cc4)CO[C@H]23)nn1 5412523 JHURESLPOMSANG-VZNYXHRGSA-N 495.627 4.074 0 40 JIAB biogenic,in-vitro COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)c1 8438551 GKRGPXWHUVXKEC-KMBIYUNPSA-N 494.572 4.026 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(C(C)=O)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 8706378 XKGQRVNSXXCNMM-UHFFFAOYSA-N 482.606 4.005 0 40 JIAB Cc1ccccc1CN(C)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 8723992 KDUJGPUQDNIJMG-LJQANCHMSA-N 472.010 4.288 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)NC2CC2)c1)c1cc(-c2ccccc2)nn1-c1ccccc1 8942743 QJCBEBVVCWRTOB-UHFFFAOYSA-N 458.543 4.232 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(OCc3ccccc3)c2)cc1 9031769 QHTJNHMZXOZOLU-IBGZPJMESA-N 496.585 4.136 0 40 JIAB COc1cc(OC)cc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 9223713 SIMFUCANYKGVDX-FTJBHMTQSA-N 496.567 4.389 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2)cc1 9238953 SASOPJIQWNCUAA-QZTJIDSGSA-N 474.384 4.146 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3ccccc3Cl)c3nc(C)ccc3c2=O)c1 9268188 YCWBYGFRFGZQHQ-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB Cc1c([C@H]2c3ccccc3C(=O)N2CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1C 9288496 GCIICAFUQVPPGA-HHHXNRCGSA-N 467.525 4.077 0 40 JIAB CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9304190 UKFPYLQFUJYQDD-KGLIPLIRSA-N 466.542 4.018 0 40 JIAB CCCCN(Cc1ccccc1)c1sc(S(C)(=O)=O)nc1S(=O)(=O)c1ccc(C)cc1 9416585 OUHOJLNDGDQSDF-UHFFFAOYSA-N 478.661 4.495 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cc(-c2ccccc2)[nH]n1 9453662 QFNPGXHIFLQBAL-UHFFFAOYSA-N 460.350 4.087 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)/C=C/c2ccc(Cl)cc2)c1C 9465283 XIGLONUXHFUOMG-OSJHKOOESA-N 462.999 4.377 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3 9482072 ULNZPIXCYIYYFL-CHWSQXEVSA-N 488.610 4.037 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 9495964 RDCRXSBIOZDYHZ-UHFFFAOYSA-N 495.535 4.291 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 9618798 CPRXWDVXDBUYIV-WMLDXEAASA-N 451.527 4.353 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 9640046 WRPOWVPRCSHIKS-UHFFFAOYSA-N 463.481 4.069 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1 9670125 CIRGYSLUCVCFHQ-UHFFFAOYSA-N 477.995 4.221 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 9813169 HULHPVWTLBOJTP-AWEZNQCLSA-N 471.321 4.402 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)cc1OC 10003501 KOCWUWNMYLGQCZ-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB O=C([C@H]1CCCO1)N1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 10022280 ANYTXOVYBXNFEM-OAQYLSRUSA-N 471.586 4.248 0 40 JIAB COC(=O)c1cc(NC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Cl 10328001 PZVHUWJEMZPPHJ-UHFFFAOYSA-N 473.378 4.273 0 40 JIAB O=C(Nc1cccc2cccnc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 10426190 YYQQSWGPPMDYAE-UHFFFAOYSA-N 475.526 4.449 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1OC 10693179 RVCSHNZMJQWOQF-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB COc1ccc([C@H](NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c2nccn2C)cc1 10750256 MDJZHJGCXFDJHA-SFHVURJKSA-N 454.379 4.420 0 40 JIAB CCn1c(/C(Cl)=C/c2ccc(OC)c(C)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 11332513 VFGWGIHNRRYLKG-RGEXLXHISA-N 475.998 4.131 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@H]1c1ccncc1 12557311 WXMOPDQOUWROTH-QFIPXVFZSA-N 479.558 4.021 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)C1=O 12794912 RGTOJOXPGIEXMY-FQRUVTKNSA-N 476.602 4.293 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NC[C@@H](c1ccccc1Cl)N1CCCC1 12895903 IICAKBHNGSWMCJ-DEOSSOPVSA-N 490.069 4.010 0 40 JIAB C[C@H]1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2Br)c2ccccc2S1 12941664 HORZBGXNWUZYBX-ZDUSSCGKSA-N 469.426 4.231 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031462 BFGSCMOIBKQTRE-VWLOTQADSA-N 459.550 4.270 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3Cc3ccccc3)c2C(N)=O)C1 13129426 PTXRKHKSVPUCDK-AWEZNQCLSA-N 481.647 4.220 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 13387837 MTOFFUHPEHLIHS-MELADBBJSA-N 473.293 4.215 0 40 JIAB COc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1OC 13504671 MIWWYBPJYRWNJS-NDEPHWFRSA-N 498.631 4.267 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C)ccc3OC)C2)cc1Cl 13567123 UBTXFAGOLBVXCO-INIZCTEOSA-N 466.987 4.095 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1 13633226 OIBIJIZFFMFYEQ-UHFFFAOYSA-N 465.575 4.472 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4cccnc4)nn2c(=O)n3Cc2ccc(F)cc2)CO1 13721111 RYRGFSSVCNZZTF-UHFFFAOYSA-N 461.522 4.206 0 40 JIAB CC(=O)c1cccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)c1 15865235 DJFWYYNTFHDWSN-UHFFFAOYSA-N 485.924 4.077 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)NCc1ccc(CN(C)C)cc1 16235317 RYZCBLZBBZEPMA-UHFFFAOYSA-N 458.484 4.069 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1 16263047 JQQJYWNKKJAUMD-OAQYLSRUSA-N 495.008 4.057 0 40 JIAB O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(I)s1 16477811 VVYNJJRMIIWXSB-UHFFFAOYSA-N 455.342 4.421 0 40 JIAB CCc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N(C)C)cc1 18017134 WEBRAEPSXNKFBQ-XMMPIXPASA-N 481.618 4.091 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)c1ccc(Cl)cc1 20022983 QFMHMQUOXDZNEM-CQSZACIVSA-N 471.406 4.471 0 40 JIAB Cc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)cc1Cl 20467740 CFWKFHBVSJUUTK-UHFFFAOYSA-N 454.983 4.433 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCc3ccccc32)cc1 20481333 PTROFKBMICBYCT-UHFFFAOYSA-N 485.569 4.092 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)cc1 20574152 SFYXASFIZWHQKI-NDEPHWFRSA-N 485.609 4.208 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 20802686 PPSSISSXIIWOMZ-DHIUTWEWSA-N 495.576 4.224 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1OC 21935844 SZFQDFYXTLKINL-LEWJYISDSA-N 480.590 4.469 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)cc1 22364381 MTLATDVSVPMMQL-QHCPKHFHSA-N 498.601 4.175 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22517264 OZRGHDZEODGWCK-JOCHJYFZSA-N 452.576 4.466 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccc(F)cc3)cc(C(=O)Nc3ccccc3F)c12 23128259 ILRIONFTRFZCMV-QGZVFWFLSA-N 482.512 4.297 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3ccc(-c4nc5ccccc5s4)s3)nnc12 24701607 DPTGJXNQKUXNSP-UHFFFAOYSA-N 473.539 4.276 0 40 JIAB Cc1cc(C)c2c(NC(=O)CCc3ccc(N(C)C)cc3)c(C(=O)N3CCOCC3)sc2n1 24706216 DYHUYXXATUCBCG-UHFFFAOYSA-N 466.607 4.023 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)oc2c1 32126450 FVOQSMNWPIUJRB-UHFFFAOYSA-N 467.732 4.329 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)c1 32126628 AZEHDMQHGSOTSB-UHFFFAOYSA-N 466.592 4.385 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 32640353 BJEGHFVDUJMAGZ-MSOLQXFVSA-N 484.430 4.015 0 40 JIAB CCc1nc2ccccc2n1CC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1OC 32910902 WYNXYIYJHZLTQF-UHFFFAOYSA-N 492.601 4.461 0 40 JIAB COc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccc(C)cc4n3)cc2)cc1OC 33068028 NKCXGZNPFLBHOI-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287562 QHWFHXNZHFHZTA-UHFFFAOYSA-N 496.589 4.055 0 40 JIAB CCOC(=O)[C@@H]1N[C@@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@]2(c2ccc(Cl)cc2)[C@H]1O 36351168 JHVVVRIMGLOIJA-OUMDNPPYSA-N 484.383 4.125 0 40 JIAB COc1ccc([C@@H](CC(=O)NCc2ccccc2-c2ccc(CN3CCCC3=O)cc2)NC(C)=O)cc1 40050337 ZBFJCZSLUSSXPX-MUUNZHRXSA-N 499.611 4.368 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)c1 40160432 DGILXRYPIVVUPC-HXUWFJFHSA-N 499.614 4.109 0 40 JIAB COc1cccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc(C(C)=O)cc4)c3n2)c1 40484876 WFOLGSVXPRZFAB-UHFFFAOYSA-N 466.497 4.166 0 40 JIAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1Br 40485081 BTVGYSXGZAEXEK-IBGZPJMESA-N 454.328 4.367 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 49001712 RUFQFTFUTGMWOM-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB CN1CCC(N(C)C[C@H](NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2)CC1 62640172 FAJRURZYDWZIAI-NRFANRHFSA-N 489.991 4.404 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(Cl)cc4F)nc23)c(C)c1 65151017 QAMDYYRKWWXUND-UHFFFAOYSA-N 457.918 4.090 0 40 JIAB Cc1cc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c[nH]c5ccccc45)nn23)[nH]n1 65532233 GBUZPQXXERJKDN-UHFFFAOYSA-N 482.573 4.306 0 40 JIAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5cccc(Cl)c5)CC4)c3CO2)cc1 97943810 ZIVUVSBNOLDXCW-JOCHJYFZSA-N 479.968 4.002 0 40 JIAB CCOC(=O)c1ccccc1C(=O)CC(=O)c1c(O)c2ccccc2n(-c2ccccc2)c1=O 103892524 RUQMQJFHDMPQDJ-UHFFFAOYSA-N 455.466 4.329 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 104185837 MKZOHXSEIUIXOP-PJCRSDJSSA-N 482.687 4.044 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCc1ccc(C(=O)O)cc1 143834356 ZAWZJVBHNGMLTP-UCQKPKSFSA-N 472.522 4.133 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2ccccc2)cc1OC 206593983 MKGXXIMGKMMSBU-UHFFFAOYSA-N 481.599 4.449 0 40 JIAB CCOC[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218240557 IFXFCJYVWYTJQT-FHWLQOOXSA-N 458.805 4.024 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(OC)cc1 222733675 SZXMHPNDTIYWJA-CQSZACIVSA-N 455.407 4.399 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCCC2 222945896 ZVIHZKIIBKOHSM-LJQANCHMSA-N 470.635 4.486 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCC(C)CC1 222950307 FCLCOPKVQZJZRC-LJQANCHMSA-N 470.635 4.486 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@@H](C)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccccc1 223057503 CCGOQVYYGOPJTM-DVECYGJZSA-N 452.576 4.064 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223194282 NSJHAFZCKGBLGC-DLBZAZTESA-N 489.410 4.442 0 40 JIAB CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223287815 OYSPCTJKXNOCFL-NHCUHLMSSA-N 470.982 4.227 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4ccc(Cl)cc4)CC3)s2)cc1 223468093 WAIIVJPFFXFZAX-UHFFFAOYSA-N 491.038 4.347 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc4ccccc4c3)cc2)cc1 223601195 CCYPVWIOISVMNC-UHFFFAOYSA-N 490.581 4.482 0 40 JIAB COc1ccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 223605933 VQXIXEWWOHJCKQ-UHFFFAOYSA-N 491.009 4.243 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1C 223930454 YHLJFZORNIXVJW-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(=O)N1CCCCCC1 224020522 UJSURARJLBACFZ-UHFFFAOYSA-N 476.664 4.399 0 40 JIAB Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1S(=O)(=O)N1CCCCCC1 224610697 PAVODCTYGKEFJT-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 224676463 XNVUKLIZLVPPAT-UHFFFAOYSA-N 490.069 4.043 0 40 JIAB O=C(CCc1ncc(-c2ccc(Br)cc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 224880329 JQEMDKPDMOIHGN-UHFFFAOYSA-N 498.377 4.110 0 40 JIAB CSc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224880795 IZUCROQTRMVYEX-UHFFFAOYSA-N 470.616 4.184 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c2ccccc2O1 225330078 QPGRQRCPKNHJRR-SFHVURJKSA-N 486.619 4.460 0 40 JIAB CC(C)n1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(NS(C)(=O)=O)cc1 225401536 PWSDQMODZSQOQA-SFTDATJTSA-N 455.609 4.013 0 40 JIAB COc1cc(C(N)=O)cc(I)c1OCc1ccc(Cl)c(Cl)c1 226326968 FVWQKSRTCRNFRQ-UHFFFAOYSA-N 452.075 4.285 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 226402665 ASEBZKKFJKZQKM-WMZXJIEISA-N 486.568 4.272 0 40 JIAB COc1ccccc1CN(CCc1ccccc1F)C(=O)COc1c(OC)cccc1C(=O)O 257205419 AYXWHIKOUJGUIR-UHFFFAOYSA-N 467.493 4.191 0 40 JIAB Cc1c(C(=O)N2CCCC[C@H]2c2ncc(Cc3cccc(F)c3)o2)sc2ncn(C)c(=O)c12 257207980 BKEAGQIDQGLJGQ-SFHVURJKSA-N 466.538 4.389 0 40 JIAB CC[C@H](NC(=O)[C@H](CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 260772551 ZDKNBUPTOLUFAS-OALUTQOASA-N 483.030 4.478 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 408558092 ILOBBYHAPWRODU-VIFPVBQESA-N 471.284 4.326 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2cc(C)ccc2OC)cc1 408588958 XLKUREMJPFJRNG-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cccc2ccccc12 408621873 PQPMORFFFBBOQG-UHFFFAOYSA-N 479.602 4.261 0 40 JIAB Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1S(=O)(=O)Nc1ccccc1 408626490 XIYKIGQCVIPLRO-DHZHZOJOSA-N 475.614 4.267 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3F)cc2)CC1 408627237 YPYWPWFKVRIBOE-UHFFFAOYSA-N 485.375 4.026 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 408655177 LHJRTZHFCZYUOQ-DZGCQCFKSA-N 468.859 4.450 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccc(F)cc1 408664471 SSSLZGLTAZHPTO-FPMFRTRJSA-N 495.337 4.357 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)Nc1cccc2ccccc12 408670968 XVVQEWSSUDLFTK-SZPZYZBQSA-N 454.482 4.091 0 40 JIAB COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409027384 BTPQAHGHIQGEPL-UHFFFAOYSA-N 472.607 4.214 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1OCC(=O)Nc1ccc(C)cc1 409104436 ZRWVXDLNMVKMOK-UDWIEESQSA-N 498.557 4.009 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 409204870 CVIJOKBCVVUKDS-IBGZPJMESA-N 468.575 4.360 0 40 JIAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)o2)cc1 409346049 MGQYBERRPSMQQF-DEDYPNTBSA-N 468.531 4.028 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)c1 409352515 DAFMVIYOFLSIJR-RQZCQDPDSA-N 461.337 4.447 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1Cl 409358889 MMARJALAQBFPHF-UHFFFAOYSA-N 491.824 4.373 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OCCCn1cc(C)cn1 585272180 LUNQRMAGCDQJPA-UHFFFAOYSA-N 483.584 4.214 0 40 JIAB CN1CCCCN(S(=O)(=O)c2ccc(F)cc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643551265 YOWGDZUJRBUYQQ-GGAORHGYSA-N 460.571 4.072 0 40 JIAB O=C(c1ccc(Cn2ccnc2)o1)N1CCOCCOc2ccccc2Cc2cccc(c2)C1 643563100 UXAKEYYRLWGBBO-UHFFFAOYSA-N 457.530 4.167 0 40 JIAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCCn3ccnc3)Cc3ccccc31)N2Cc1ccccc1 643589064 MTCHISXSJABTPG-WUFINQPMSA-N 499.659 4.482 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(Cl)cn3)CCCC[C@H]12 2037981021 QSKHRUWOHSLKNA-DNQXCXABSA-N 458.002 4.420 0 40 JIAB CCOc1cc(CNc2ccc(C(=O)O)cc2)cc(Br)c1OCC(=O)NC(C)(C)C 679442 NOFWZMXVFGCSOQ-UHFFFAOYSA-N 479.371 4.452 0 40 JIAB Cc1c(N[C@H](NC(=O)/C=C/c2ccccc2)C(Cl)(Cl)Cl)c(=O)n(-c2ccccc2)n1C 872952 WJHOZBQENXJHHU-ARKBFRDHSA-N 479.795 4.422 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3OC)nnc2-c2ccc(O)cc2)cc1 874309 DYPPQYHXUHAEQC-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1 879754 PBEYIMCVGUZEKO-JTSKRJEESA-N 451.592 4.153 0 40 JIAB CCOc1cc(NS(=O)(=O)c2ccc(OC)cc2)c(OCC)cc1NC(=O)c1ccco1 881353 XEXRWVHMWULCEW-UHFFFAOYSA-N 460.508 4.139 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)o1 1339222 HLSJFRLVVWLHLZ-RUZDIDTESA-N 469.501 4.017 0 40 JIAB COC(=O)[C@@](NNc1ccccc1C)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 2050370 JBUJSILPWJCZQB-KRWDZBQOSA-N 450.244 4.080 0 40 JIAB COc1ccccc1Cn1c(N)c(S(=O)(=O)c2ccc(F)cc2)c2nc3ccccc3nc21 2255335 YTHNMWVGXXWSMY-UHFFFAOYSA-N 462.506 4.196 0 40 JIAB CCOC(=O)c1c(Nc2nc3ccccc3nc2N2CCN(C)CC2)sc2c1CCCC2 2359826 FKVRHXDDWOHIRT-UHFFFAOYSA-N 451.596 4.242 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2OC(F)F)cc1 2656426 HHGPUHKHDQBZOH-UHFFFAOYSA-N 470.428 4.344 0 40 JIAB CN(C)[C@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccccc1 3313029 QKBHBJYTNOBGIU-XMMPIXPASA-N 486.037 4.193 0 40 JIAB COc1cccc(CN(C)Cc2nc3c(Br)cc(Br)cc3c(=O)[nH]2)c1OC 3415402 LEKYUECSNHDZLZ-UHFFFAOYSA-N 497.187 4.097 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)c2ccccc2C)c2ccc3oc(=O)sc3c2)cc1OC 3653750 CUXFHCCKYXXTMT-UHFFFAOYSA-N 485.539 4.216 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(Cc1cccnc1)C(=O)Cn1nnc2ccccc21 6074859 WBTKKQZEKJRFBP-DEOSSOPVSA-N 490.995 4.165 0 40 JIAB COc1cc2nc(SCC(=O)c3ccc(Br)cc3)n3nc(C)nc3c2cc1OC 8682906 JKYKJQAAKBEGGA-UHFFFAOYSA-N 473.352 4.341 0 40 JIAB O=C(Nc1ccccc1N1CCCCC1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 8862409 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462.955 4.035 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Nc3ccc(Cl)cc3Cl)c2c1 9684257 ZODTUCPSDRMRJH-UHFFFAOYSA-N 468.362 4.118 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@H]1CCCCN1S(=O)(=O)c1cccs1 10063184 OXGPBMUAKHURJS-HXUWFJFHSA-N 466.588 4.473 0 40 JIAB COc1ccc(OC)c(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)c1 10077806 QWCICJJBWHQZFF-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccccc2)CC1 10323895 DHIVKFJDYYFBLM-UHFFFAOYSA-N 482.577 4.141 0 40 JIAB COc1cc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)C2CCC2)ccc1OC(F)F 10808954 PCYYTTUDKKAJPJ-MRXNPFEDSA-N 464.490 4.379 0 40 JIAB C[C@@H]1Cc2nc(SCC(=O)Nc3ccc(F)cc3F)n(Cc3ccccc3)c(=O)c2S1 11726598 WYOIGWLXGAKYRP-CYBMUJFWSA-N 459.543 4.337 0 40 JIAB CCOc1ccccc1NC(=O)c1nnn(Cc2nc(-c3cccc(OC)c3OC)oc2C)c1C 12416060 QEOJLGPSGKTDEP-UHFFFAOYSA-N 477.521 4.266 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)cc1 12797321 IVKVGXUGDMNLTB-UHFFFAOYSA-N 465.556 4.355 0 40 JIAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 12797996 ACWKDWUGLFDPOD-KBPBESRZSA-N 452.374 4.048 0 40 JIAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2ccc(Br)cc2Br)no1 12923402 ZZYYVUQJRQHUSK-VIFPVBQESA-N 477.178 4.207 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2c(-c3ccccc3Cl)noc2C)NC(=O)N[C@H]1c1ccccc1 13096001 ZQNRNWBGOKVJHF-NRFANRHFSA-N 495.919 4.332 0 40 JIAB Cc1ccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)c2)cc1 13368198 PIJGFFMZWAIIAO-UHFFFAOYSA-N 478.574 4.254 0 40 JIAB COc1ccc(N(C(=O)c2cnsn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13494328 UHLUGSHKYDDAHL-JOCHJYFZSA-N 450.564 4.384 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)ccc21 14291899 IOFJZXROCQBJHX-UHFFFAOYSA-N 493.585 4.096 0 40 JIAB Cc1nn2c(C)c(C(=O)N3CCN(Cc4ccccc4)CC3)nnc2c1-c1ccc(Cl)cc1 14607671 FHKMLXZBSSTJFB-UHFFFAOYSA-N 460.969 4.020 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](N(Cc3ccc(F)cc3)C(=O)Nc3ccccc3)C2=O)cc1 15320146 QEQJJXGCJZJSGS-HSZRJFAPSA-N 489.503 4.369 0 40 JIAB CCOc1ccccc1OCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 15950169 ICHRDPNUACUMTE-UHFFFAOYSA-N 450.491 4.372 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1Cl 16312753 KDWXAXXLZVKBGT-UHFFFAOYSA-N 474.707 4.078 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(-c3ccccc3Br)o1)n2CCOC 17485033 KZVACJHVCYSSFA-UHFFFAOYSA-N 487.354 4.022 0 40 JIAB CCOCCN1CCN(Cc2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 19802462 MSFRECALBQDBDR-UHFFFAOYSA-N 499.446 4.079 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3ccc(OC)cc3OC)c(=O)c2c1-c1ccc(OC)cc1 19819283 PBFXDRLVKUCJOV-UHFFFAOYSA-N 460.486 4.174 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 19820101 KNWSSGFUMVAOHS-JWQCQUIFSA-N 485.540 4.456 0 40 JIAB CCC[C@H](C)NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1 19856540 QAVMKQSLNYUKCU-INIZCTEOSA-N 483.428 4.348 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2)cc1 20458045 QOOWFJORXDPMTA-XMMPIXPASA-N 450.560 4.084 0 40 JIAB CC[C@@H](C(=O)Nc1nn(Cc2cnn(CC)c2)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607644 XVYCTRCLUNVMSV-HNNXBMFYSA-N 469.899 4.095 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2ccccc2)Cc2ccccc2)c1 22230020 XVOVKPRWLVFMEY-RUZDIDTESA-N 478.614 4.386 0 40 JIAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)cc1 22325245 KQLOOOKJHDHUGD-HOTGVXAUSA-N 456.641 4.115 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 22753542 YYSFNRIKXFMSCW-BHIFYINESA-N 494.569 4.115 0 40 JIAB Cc1cc(Br)c(NC(=O)CN2CCN(CCc3ccccc3)CC2)c(Br)c1 22935246 JJCBFJDLALTPRT-UHFFFAOYSA-N 495.259 4.319 0 40 JIAB CC(C)c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)c2c1cnn2-c1ccccc1 23137577 XZNRWBONKFMXBC-UHFFFAOYSA-N 472.618 4.380 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 23652488 QESLWIFRQNEWGU-UHFFFAOYSA-N 478.614 4.392 0 40 JIAB CN(C)CCCNC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1cccs1)NC(=O)c1ccccc1 27024854 OWTGNCMOMMUHEB-CLCOLTQESA-N 499.640 4.440 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccc3c(c2)OCO3)OC1=O 27052003 CFYQCTXWGBYCQM-ACAGNQJTSA-N 481.096 4.293 0 40 JIAB COc1cc(/C=C/C(=O)NC[C@H](c2c(F)cccc2Cl)N2CCCC2)cc(OC)c1OC 28416523 ACUIIJHFGXSPEK-JBVUFVISSA-N 462.949 4.471 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 30590628 OYWFUVUICQCCFI-HNNXBMFYSA-N 460.365 4.188 0 40 JIAB CC(C)[C@H](NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1 32888445 ALPNNGYWXFOVDS-VWLOTQADSA-N 454.542 4.005 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4cccc(C)c4C)CC3)nc2s1 32996137 IGLXJDQQPGPTCS-UHFFFAOYSA-N 474.590 4.097 0 40 JIAB Cc1cccc(-c2noc(CSc3nc4[nH]ncc4c(=O)n3-c3ccc(F)c(F)c3)n2)c1 33292221 TXWAWKBEOOZWCC-UHFFFAOYSA-N 452.446 4.038 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2)Nc1ccc(Br)cc1 33331760 SHGONMVJJLCSKA-UHFFFAOYSA-N 485.407 4.234 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](C)C3)c2)N2CCCCC2)cc1 34896223 SDUWTQOIJWANBQ-LVXARBLLSA-N 499.677 4.073 0 40 JIAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1)C1=COCCO1 35681639 YPLMJCKXJJKBRS-YZGUVCRNSA-N 458.514 4.241 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CC[C@H]2N=C(O)N(CCc3c[nH]c4ccc(Cl)cc34)C2=O)c1 36593944 FZUFVYXXHDPWSV-OAQYLSRUSA-N 496.951 4.084 0 40 JIAB COc1cc(CN2C(=O)[C@@H](Oc3ccc(F)cc3)[C@H]2c2ccc3c(c2)CCO3)cc(OC)c1OC 40157693 FVPCRXNUQBRKRL-RSXGOPAZSA-N 479.504 4.318 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cc(Cl)ccc3OC)nnc2c1-c1ccc(OC)c(OC)c1 40372666 LRACSXCJHOZIDW-UHFFFAOYSA-N 497.939 4.178 0 40 JIAB O=C(c1ccccc1)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1 44974564 BDYPORRZMFGOBI-UHFFFAOYSA-N 491.544 4.276 0 40 JIAB CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)sc2c1CCCC2 46086395 FMJSUCRUDWLHOW-UHFFFAOYSA-N 455.536 4.301 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 46086460 NPRORWLVQOCGTA-XZOQPEGZSA-N 452.595 4.029 0 40 JIAB COc1ccc(N(CC(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)S(=O)(=O)c2ccccc2)cc1 49580894 JCQNSKZLDGQAOX-INIZCTEOSA-N 470.513 4.080 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 57643384 LHXFJOSOBVTZBJ-UHFFFAOYSA-N 490.583 4.436 0 40 JIAB Cc1ccc(-c2cc(C(=O)N[C@@H](C)C(=O)NCc3ccco3)c3cnn(C(C)C)c3n2)s1 57994035 VAXIAYBIZJNYIF-HNNXBMFYSA-N 451.552 4.077 0 40 JIAB COC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F 60100833 GIDCCPVUXFRMOC-NRFANRHFSA-N 474.483 4.091 0 40 JIAB O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(O)n1)Nc1ccccc1 71765044 LEQMUMGINOHELP-UHFFFAOYSA-N 470.359 4.053 0 40 JIAB O=C(NCc1ccc(F)cc1)C1CCN(c2ncccc2-c2nc(-c3ccccc3)no2)CC1 72328347 URVXNVHJFFWCMU-UHFFFAOYSA-N 457.509 4.471 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCC(CC)CC4)CC3)C2=O)cc1 96900168 JIRJJKJMIGSPJU-RUZDIDTESA-N 455.643 4.331 0 40 JIAB CC(=O)C1=NN(c2c(Cl)cccc2Cl)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 100893503 SUIUJKYJRQBLAQ-QAPCUYQASA-N 450.709 4.278 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 222517786 LYTNTNZEAKTYSK-SANMLTNESA-N 495.554 4.325 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccccc2OC)cc1 222766173 IODUXAWCMLZFGJ-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 222964326 CRLLRTIYTUXPGU-GOSISDBHSA-N 458.599 4.124 0 40 JIAB Cc1ccc(C)c([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223144357 DNSQCONTLCEIQY-ZDUSSCGKSA-N 450.973 4.100 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2 223220963 IBDDZJPXXHVPFU-RUZDIDTESA-N 472.585 4.433 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 223727955 VNMZOGVFLUCBJC-UHFFFAOYSA-N 478.621 4.237 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1Cl 223822198 KXWCAIDVOSSXTP-CYBMUJFWSA-N 471.754 4.174 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(CC)cc1 223921253 QBVDRZLRGGOCCC-QGZVFWFLSA-N 461.400 4.334 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1Br 224543882 BSCYBSIZESCJRN-IBGZPJMESA-N 497.817 4.433 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 224704391 YPNINFHHFPXVQC-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CCOc1ccc(CCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 225459335 BOHYCBISQVIARV-UHFFFAOYSA-N 450.626 4.313 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1c(Cl)cccc1Cl 225469869 ROKZKOOPQFDJPN-LBPRGKRZSA-N 458.183 4.462 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 225869395 STXFXTIOXMIBKL-CQSZACIVSA-N 489.421 4.434 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)C)cc1 226051954 YDZPRLMEPOHNBW-UHFFFAOYSA-N 453.402 4.324 0 40 JIAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3cccc(Cl)c3)O2)c1 257207846 BJPCPEAKHUEGRX-FBLLAGFSSA-N 475.969 4.216 0 40 JIAB Cc1cc(Oc2ccc(C(N)=O)cc2)nc([C@@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257237906 HITGGOURVBFTTK-QHCPKHFHSA-N 479.625 4.386 0 40 JIAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 257268224 MKTAVTHSCOCZSV-QFIPXVFZSA-N 459.521 4.384 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 260752010 WTUHWKYDYCEMRT-RUZDIDTESA-N 494.613 4.134 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@@H](C)C=CC[C@H]3C2=O)cc1 408650717 MUMKUDYDFJWGIY-QPAOKJHLSA-N 464.949 4.474 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1 408659404 SIHJJEBIDARPQB-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 408695093 PDYCVTUWJGMVJA-UHFFFAOYSA-N 472.676 4.291 0 40 JIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccccc1C(=O)N1CCCC1 408704378 MQIUOUREJWGQFK-UHFFFAOYSA-N 463.559 4.003 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1OCC(=O)Nc1ccc(C)cc1 409012833 LGWNLHXXLVEDLI-HYARGMPZSA-N 489.503 4.253 0 40 JIAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3sccc3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409093192 ZCSDOTPIJVETCU-UBXANZILSA-N 486.062 4.127 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(CC)cc3)C2=O)ccc1OC(C)=O 409181438 AEDANVTUMWLENG-FYJGNVAPSA-N 468.531 4.248 0 40 JIAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O 514287823 CNBULOAGFXSZJG-JTILGVMUSA-N 471.594 4.120 0 40 JIAB biogenic,in-vitro COc1ccc2[nH]c(=O)c([C@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C(C)C)cc2c1 524730629 QCPJVZSJHBMOPH-XMMPIXPASA-N 482.540 4.273 0 40 JIAB biogenic O=C1N(Cc2ccncc2)Cc2ccccc2CC12CCN(c1cc(C(F)(F)F)ncn1)CC2 585105863 VLVYHCIAFIZMLN-UHFFFAOYSA-N 467.495 4.262 0 40 JIAB Cc1nn(C)cc1NC(=O)CN1CCC[C@@H]1c1csc(NC(=O)c2ccc(C(F)(F)F)cc2)n1 585272900 SNRKXPVLLKZOSL-GOSISDBHSA-N 492.527 4.232 0 40 JIAB CCCn1cc(Cl)c(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCNC3=O)C2)n1 643559834 DMEHQGXTGUIRQI-RUZDIDTESA-N 473.017 4.091 0 40 JIAB CCN1CCCCN(C(=O)CC2CCN(C)CC2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582975 XMQQRQZBZMKFGI-QHCPKHFHSA-N 457.659 4.297 0 40 JIAB Cc1nccn1[C@H]1C[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]2C[C@@H]1Oc1ccccc1F 2332242549 RXIRUJBQZDZEJJ-IMBWNBOCSA-N 483.609 4.265 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2C[C@H]2CCCO2)c(C)c1 650959 NVYLTOHPUURXPV-OAQYLSRUSA-N 465.623 4.095 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 910135 BSNMYEPMJFQFRQ-HHHXNRCGSA-N 492.583 4.340 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c12 913568 WSDFVKIVSUQQKG-UHFFFAOYSA-N 480.517 4.095 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC 921642 YMCCMFKTVZBWJA-VWLOTQADSA-N 474.561 4.331 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cccc4nsnc34)cc2c1 924943 VKPDFLSSBVYWGF-UHFFFAOYSA-N 494.573 4.371 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)cc1OC 2129669 MAJGPSHLVDGFLL-OUTSHDOLSA-N 495.579 4.113 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C(C)C)sc2c1CCC2 2643315 DDBSQYOZVCSOGB-UHFFFAOYSA-N 471.604 4.435 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C)c1 3249214 XXYKBVLQVHUNDF-UHFFFAOYSA-N 461.543 4.442 0 40 JIAB O=C(COC(=O)C1(c2cccc(F)c2)CCCC1)Nc1cccc(I)c1 3297416 QJFRWMZGIOIGTI-UHFFFAOYSA-N 467.278 4.424 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1 3376096 CSSSRGDKQMAOOV-UHFFFAOYSA-N 487.741 4.021 0 40 JIAB CC(C)c1ccc(N(C(=O)c2snc(C(N)=O)c2N)[C@H](C(=O)NC(C)(C)C)c2cccs2)cc1 6190826 HHZNYMBVNNFSPO-IBGZPJMESA-N 499.662 4.312 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)c(Br)cc1OCC(=O)OC 8396018 ONOPTFKOOKVTLF-FNQVVVRFSA-N 472.357 4.234 0 40 JIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NCc3cccnc3)c2)cc1 8897646 QEXWJEIUWRGHGR-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB O=C(NC(=S)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1)c1ccc2c(c1)OCCO2 8902882 BSBTTXQIVPRPEJ-UHFFFAOYSA-N 480.527 4.040 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)ccc23)cc1 8918391 ZWZJBKQPQGHQFE-PPHZAIPVSA-N 463.530 4.001 0 40 JIAB biogenic COCCCn1c(SCc2nnc(-c3ccco3)o2)nc2sc3c(c2c1=O)CCCS3 8966305 LQJGTWFOCYCMHM-UHFFFAOYSA-N 476.605 4.468 0 40 JIAB Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1cccc2ccccc12 9015186 IVQBXKQPAQWYFG-UHFFFAOYSA-N 479.584 4.084 0 40 JIAB O=C(CCc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9203529 NFYYKROASBAKCQ-UHFFFAOYSA-N 452.532 4.220 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 9226012 NEVQOACQNUKVMJ-UHFFFAOYSA-N 456.589 4.213 0 40 JIAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ncc(Cl)cc1Cl 9255011 MNWCHHPNCITAMB-UHFFFAOYSA-N 468.300 4.432 0 40 JIAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 9263735 RKDLBILBRGZEQH-LBPRGKRZSA-N 470.426 4.247 0 40 JIAB Cc1cccc(-n2c(SCCCc3nc(-c4ccccc4)no3)nnc2N2CCOCC2)c1 9339351 VACQZLDCNIYOBH-UHFFFAOYSA-N 462.579 4.187 0 40 JIAB O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 9427196 JDLWPDKAJCDPOR-QHCPKHFHSA-N 479.583 4.152 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1nc2sc3c(c2c(=O)[nH]1)CCC3 9464181 YFTFFSQJPNFHMA-ZHACJKMWSA-N 480.977 4.437 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)sc2c1CCCCC2 9464230 KESFLTMAPQSSTL-UHFFFAOYSA-N 474.583 4.469 0 40 JIAB C[C@@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccc2c(c1)OCO2 9630772 MRLAICQVIZWBAD-SSDOTTSWSA-N 477.130 4.186 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)c1 9670256 DEXQIFOOOSVJMX-UHFFFAOYSA-N 490.581 4.388 0 40 JIAB CCS(=O)(=O)c1cccc(C(=O)N(Cc2ccccn2)c2nc3c(OC)cccc3s2)c1 9708034 JIJLUCRZIQXOLP-UHFFFAOYSA-N 467.572 4.341 0 40 JIAB Cc1sc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)n(Cc3ccccc3)c(=O)c2c1C 9715149 XVUNGSDYEZTXSV-UHFFFAOYSA-N 490.610 4.201 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 9723625 LHINEWVKBOHJEL-UHFFFAOYSA-N 495.505 4.351 0 40 JIAB Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(C(=O)c5cccs5)CC4)cc3)o2)cc1 9727848 YCOHREAYQZTOES-UHFFFAOYSA-N 458.543 4.372 0 40 JIAB Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12 9789705 BAVBJXRGGIAWNM-UHFFFAOYSA-N 459.264 4.102 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3OC)c3ccccc3c2=O)cc1 9857376 OWIKQERRMVSTMG-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 9883490 AUJGFCMMHPGEFP-AWEZNQCLSA-N 462.556 4.029 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(F)cc2)cc1OC 10034886 DATUIVNIXOOJEX-UHFFFAOYSA-N 490.578 4.399 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c1C 10100545 VBFOHIUARAELOP-UHFFFAOYSA-N 470.570 4.010 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)cc1C 10281952 VBSNXIRDOVTVAN-UHFFFAOYSA-N 452.617 4.038 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c1 11142334 VOGVBDVBSQDFBG-NRFANRHFSA-N 496.551 4.478 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)C1 11452413 INANPCCMJVPVNR-INIZCTEOSA-N 456.568 4.280 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccc(F)cc2)Cc2ccco2)c(C(=O)Nc2ccccc2)n1 11914686 GKAXBEZZQNGBKT-UHFFFAOYSA-N 494.548 4.461 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1OC 12414076 DVEPROUCPGOFFT-UHFFFAOYSA-N 490.965 4.409 0 40 JIAB COc1ccc(-c2ccc(CCC(=O)Nc3ccc(N4CCOCC4)cc3N3CCOCC3)o2)cc1 12554673 QCRYJGPEPMIDMV-UHFFFAOYSA-N 491.588 4.200 0 40 JIAB CCn1c(CN[C@H](c2ccccc2)c2cccs2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12579911 KKFYZWBKHZVSFP-RUZDIDTESA-N 496.658 4.018 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1 12603250 DUACMEUPVZWOPU-DKUDOZJNSA-N 499.592 4.474 0 40 JIAB Cc1cc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2nc3n(c2n1)CCCCC3 12628803 SVQHMGHFIFTVNH-UHFFFAOYSA-N 471.527 4.443 0 40 JIAB Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1 12700655 NDWUHWDKGAYOJU-UHFFFAOYSA-N 492.645 4.375 0 40 JIAB Cc1sc2nc(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)n(C3CCCC3)c(=O)c2c1C 12747273 CJXWSLFDEYUSAE-ZDUSSCGKSA-N 450.630 4.295 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(C(=O)N(C)C)cc1 12794060 XKESQAOAZANBIT-UHFFFAOYSA-N 458.440 4.031 0 40 JIAB COc1cccc(NC(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(F)cc2)C(=O)C(C)(C)O3)c1 12875430 IKBOBWICUZFFIR-UHFFFAOYSA-N 477.492 4.229 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2cc3cc(C)ccc3nc2C)CC1 12890533 DYZMVIXJUGTUNI-HSZRJFAPSA-N 451.954 4.177 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2C1=O 12974720 ZXHQYPYTNXJTJM-UHFFFAOYSA-N 455.923 4.348 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(CCOc3ccccc3)CC2)cc1 13026830 PFERAUYGTPIUTH-UHFFFAOYSA-N 482.584 4.385 0 40 JIAB COc1ccc(CCNC(=O)CSc2ccccc2C(=O)N[C@H]2CCCC[C@@H]2C)cc1OC 13098932 OCCFWCNBHPANEY-RXVVDRJESA-N 470.635 4.463 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 13117275 PQCLHSLUXGVTDB-UHFFFAOYSA-N 498.513 4.316 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC3CCN(Cc4ccccc4)CC3)cs2)cc1OC 13693472 OAFZGVPRBWNQCF-UHFFFAOYSA-N 451.592 4.151 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 14085113 YOTPOOAGJBPKFK-IBGZPJMESA-N 476.602 4.388 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 14153594 KTIWQIGTTWRYSO-QHCPKHFHSA-N 450.516 4.401 0 40 JIAB Cc1c(CCNS(=O)(=O)c2ccc(F)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 15823622 OVURHOPYTMKBFU-UHFFFAOYSA-N 450.948 4.080 0 40 JIAB C[C@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 16047146 SIKOOCYWNFJIPZ-HOTGVXAUSA-N 493.387 4.272 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCCC4)n3)cc2)cc1 17013779 WYUTZGUYKOTJGH-UHFFFAOYSA-N 453.568 4.328 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 19818496 MJYSHQXMNVZMAA-PMACEKPBSA-N 476.360 4.495 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19820744 RQTLTUHAWYQCGY-CLJLJLNGSA-N 499.567 4.412 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cc(F)ccc2F)N(C)S(=O)(=O)c2ccccc2)cc1 19936303 QKSHEOVYRFSMEY-QFIPXVFZSA-N 460.502 4.364 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2C)cc1Cl 20006099 BPPDRGPENBUYBP-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB CCOc1cccc(CNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 20460539 BPBZVBUIUSIKFR-LJQANCHMSA-N 468.575 4.349 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1OC 20462634 GWRNWPPWMWZJLX-IBGZPJMESA-N 498.601 4.094 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccccc3)c3ccccc32)c(C)c1 20573860 ZFCIUHJXVCWNMK-SANMLTNESA-N 457.555 4.222 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(OC)cc1 21837277 IGHVNPNUAPACFU-NRFANRHFSA-N 450.988 4.017 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)N1CCC[C@H](c2nc(-c3cccc(F)c3)no2)C1 21940197 VVWGZVASOXGOFL-AWEZNQCLSA-N 466.332 4.207 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)[C@@H]2c2cccs2)cc1 22186942 BHQVLUKOXVMKEI-HRAATJIYSA-N 478.599 4.107 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 22428033 DDJBGHZKODWLSH-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cc1nc(-c2cccs2)oc1C 22476039 XHCQYFFEAXQLTJ-UHFFFAOYSA-N 462.369 4.422 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(F)cc1 22539736 IXVIEEIMOHDBLI-HRAATJIYSA-N 490.984 4.255 0 40 JIAB CN1CCN(S(=O)(=O)c2ccc(SCc3sc4ccccc4c3Cl)nc2)CC1 25049238 DDQPGXXYWFGGIE-UHFFFAOYSA-N 454.042 4.178 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)[C@@H](OC(C)=O)C[C@@]4(O)[C@@H]3CC[C@@H]2C1 27628828 NHHVQEFHQTULER-PEFKONILSA-N 486.605 4.354 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCC(C)C)cc3c2)cc1OC 28208880 BRIDFXNDIWWFPU-UHFFFAOYSA-N 462.593 4.129 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1ccccn1)[C@H]1CC(=O)N(c2ccccc2Br)C1 29860686 ALPWMKKZGOARNN-JTSKRJEESA-N 450.336 4.103 0 40 JIAB O=C(c1ccc(OCCSc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 30755709 ARMOGPBKKSANAZ-UHFFFAOYSA-N 482.627 4.004 0 40 JIAB Cc1c(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c(=O)n(-c2ccccc2)n1C 30855516 WENFXRLHOUUGIX-UHFFFAOYSA-N 496.976 4.191 0 40 JIAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 30857568 IJKBIKGVOACHQP-KRWDZBQOSA-N 479.440 4.177 0 40 JIAB CN(C(=O)c1ccccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O)c1ccccc1 32670084 RPDOWPHBDXOTJN-UHFFFAOYSA-N 456.498 4.196 0 40 JIAB Cc1nc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nn1-c1ccc(F)cc1 32810759 GSCSREJXFHQIEO-UHFFFAOYSA-N 450.495 4.395 0 40 JIAB CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccccc4F)CC3)c12 33291579 AOZXTABQLMAFSS-UHFFFAOYSA-N 486.595 4.432 0 40 JIAB CN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)C[C@H]1COc2ccccc2O1 34871991 XLOISDWGXWGCBB-WMZOPIPTSA-N 453.589 4.259 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccc(Cl)cc2)c1=O 35511701 OZKIVLYNMXUVCY-UHFFFAOYSA-N 460.921 4.242 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)NCc1ccccc1Cl 35590684 UDDACRHJUXPQPV-UHFFFAOYSA-N 497.983 4.229 0 40 JIAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(F)c(F)c1F 38185344 YDAWQPSPLIIMHH-UHFFFAOYSA-N 459.247 4.088 0 40 JIAB CCc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(OC)cc5)c(=O)[nH]c4c3)n2)cc1 38655353 ZIASJZKNWIRXSE-UHFFFAOYSA-N 454.486 4.026 0 40 JIAB Cc1ccccc1CN1CCC(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 39767868 QHFORHKHNNUVGL-UHFFFAOYSA-N 470.620 4.103 0 40 JIAB CC(=O)Nc1cccc(-n2nnnc2S[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)c1 40062660 RMMVKSRJCMPNEC-KRWDZBQOSA-N 472.574 4.007 0 40 JIAB COc1ccc(-c2cc(N3CCC[C@@H](C(=O)NCCc4c[nH]c5ccccc45)C3)ncn2)cc1 77191915 WIZZVAUQTURRGE-OAQYLSRUSA-N 455.562 4.209 0 40 JIAB O=S(=O)(c1ccc(SC(F)(F)F)cc1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 95377491 XEGCHWIPXPKGDU-CQSZACIVSA-N 460.547 4.185 0 40 JIAB CCCC[C@@](C)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 104185840 MKZOHXSEIUIXOP-LKLHLBHGSA-N 482.687 4.044 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl 108042556 HKQNQCUVUVPPJV-UHFFFAOYSA-N 456.995 4.445 0 40 JIAB COc1ccc(NC(=O)[C@H]2[C@H](C)Sc3[nH]c(=O)sc3[C@@H]2c2ccc(OC)c(OC)c2)cc1 109794952 FFOJWHCUQVGGMY-YXKWSERDSA-N 472.588 4.343 0 40 JIAB COc1ccc2c(c1)CCC[C@H]2NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 222699877 SZQRTFFDZGLHTN-OAQYLSRUSA-N 465.015 4.397 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)Cc1ccccc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223004575 KLXSYGYVLCZTFF-SFHVURJKSA-N 453.004 4.031 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 223186893 RMMCAQRMCVOZRL-SIBVEZHUSA-N 476.598 4.317 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 223467186 WEEXLFLEJFBSQR-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1C 223776485 OZKWZYNZRVUONG-AREMUKBSSA-N 474.601 4.467 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1C 223934623 BNFYWPMSQWJILX-LJQANCHMSA-N 499.460 4.347 0 40 JIAB COC(=O)c1cc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)ccc1Cl 223989053 OWUNWMZIUKKHHH-UHFFFAOYSA-N 452.356 4.131 0 40 JIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccc(N2CCN(c3ccccc3)CC2)nc1 224013539 NVOQFKGUBHRKFP-UHFFFAOYSA-N 487.673 4.443 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224083856 ZZMHXYJNHFZDAY-HZPDHXFCSA-N 485.433 4.421 0 40 JIAB Cc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1C 224204744 NHMSGWTZYYFLLC-GOSISDBHSA-N 499.460 4.347 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC(C)C)c(Br)c1 224665031 IIBDFALPXZBBPJ-INIZCTEOSA-N 479.390 4.471 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl 224726725 YBYOMXMKWFCQEI-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)s1 224850915 LOJPPVAXBXHUST-UHFFFAOYSA-N 454.624 4.178 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccccc2)cc1OC 224909256 IQTVCXPOKFIVRX-UHFFFAOYSA-N 495.601 4.138 0 40 JIAB CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 225444642 JSNLKPHDSZSTCP-NRFANRHFSA-N 461.400 4.204 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2 245264948 FBYLDESKLDRYKD-KFGODFMUSA-N 489.617 4.320 0 40 JIAB COc1ccc2c(c1)CN(C(=O)CN1CCC(COc3ccc(Cl)c(Cl)c3)(OC)CC1)CC2 257221501 DPIGILYPROVUIA-UHFFFAOYSA-N 493.431 4.447 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@@H]21 257256291 KKVUCDUHCPBZFE-FBFLLHPBSA-N 496.007 4.264 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)cc2)cc1Cl 408561294 RXHGZRWUYOSUJQ-UHFFFAOYSA-N 486.977 4.113 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1Cl 408562204 YABQUHJTFQFZFY-KRWDZBQOSA-N 450.988 4.313 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c1 408591965 MRLMBFMJXZGVHW-UHFFFAOYSA-N 494.928 4.315 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2)cc1 408603982 GOEJTGZBBYFLSB-NRFANRHFSA-N 466.603 4.418 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CC(=O)Nc3ccccc32)ccc1Cl 408604570 HDLHJJKVXRGMOE-UHFFFAOYSA-N 455.923 4.048 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408638768 DJXOKHGFDLSZMF-OAHLLOKOSA-N 490.899 4.108 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408661234 DZNJDARWDCQVFJ-UHFFFAOYSA-N 480.439 4.173 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408663525 YNFOKEVMLWGGMR-OAQYLSRUSA-N 488.540 4.187 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408664917 PUPBLHLHMMUHEI-BMHXQBNDSA-N 485.323 4.100 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408673107 WLGYGJIYVPWVLS-MAODMQOUSA-N 478.932 4.063 0 40 JIAB CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(OC)c(C(=O)N4CCOCC4)c3)ccc21 408693256 LOHJLZRIZZCGFH-UHFFFAOYSA-N 493.585 4.096 0 40 JIAB CCOc1cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc(Br)c1OCC(=O)O 408805368 AMIBASZMCZVTNI-UHFFFAOYSA-N 496.334 4.213 0 40 JIAB CN(C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1 408961040 QFJKGWZMNRKVLQ-STZFKDTASA-N 464.522 4.357 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(S)c4ccccc34)c2=O)=N1 409040847 YVXCCMKFCUVRLI-DLBLZJNESA-N 486.618 4.240 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 409345461 IOJAJEJMOYZONS-UHFFFAOYSA-N 457.987 4.480 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409347421 MDUFILZPAOYRHW-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB C[C@@]1(c2cccc(NC(=O)c3ccc(COc4ccc5ccccc5c4)o3)c2)NC(=O)NC1=O 517299263 MENVMIGZXXRYRW-SANMLTNESA-N 455.470 4.319 0 40 JIAB O=C(N[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 586068046 VOUPZNWBMSLNFR-INIZCTEOSA-N 480.430 4.307 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC2=O)cc1 665968 HEWWILULYAXNGO-OAQYLSRUSA-N 471.557 4.395 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(NC(=O)Cc3ccccc3)c2)nnc1-c1cccs1 1338900 WMKVDQRXRGHPOQ-UHFFFAOYSA-N 463.588 4.456 0 40 JIAB O=C(O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1 1900000 WSQDSGFVQUXXPV-CBYYHRJHSA-N 482.536 4.156 0 40 JIAB Cc1cc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)n2c2ccccc12 1924412 SVIRJEIBKDICGA-UHFFFAOYSA-N 495.630 4.096 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2092153 KTULRHGHHNYNRG-HXUWFJFHSA-N 471.575 4.469 0 40 JIAB biogenic Cc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(CCc4ccc(F)cc4)c3C)C2=O)cc1 2631023 MSRFNCDIAOEBLX-HHHXNRCGSA-N 461.537 4.445 0 40 JIAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCc3ccccc32)c(Cl)cc1Cl 2632197 AKBXOLZJFIDOOJ-UHFFFAOYSA-N 499.416 4.064 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)c1C 2637216 ZHHWCJYHBNFFMX-UHFFFAOYSA-N 480.517 4.043 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2N2CCOCC2)c1 3212017 PPMUNVLOQGZYCA-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(=O)O)nnc2-c2cccnc2)c(C)c1 3269549 MWDHVNJLVDZTCI-UHFFFAOYSA-N 459.531 4.375 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(I)cc1 3292612 GJPGVQSIGBYQKX-UHFFFAOYSA-N 451.304 4.275 0 40 JIAB COCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(F)cc2)c1 3422689 XLYGYYAJULPSAN-UHFFFAOYSA-N 476.957 4.251 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 3615449 PUATVPSZELXARU-XMMPIXPASA-N 456.502 4.409 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)no1 4093327 DAFGRRGLRHWZBD-RUZDIDTESA-N 493.539 4.069 0 40 JIAB COc1ccc2nc(O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@@H]3CCCO3)cc2c1 8674195 VWLAIDWVJVSANK-REWPJTCUSA-N 492.580 4.054 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN3C(=O)N[C@](C)(c4ccc(OC)cc4)C3=O)ccc21 8706940 CPAALCAHPGDCCW-HHHXNRCGSA-N 470.529 4.229 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2Cl)o1)C(=O)Nc1ccc(N2CCOCC2)cc1 8725869 NVOWGMGALNKHTR-OAHLLOKOSA-N 474.970 4.258 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)CC2=O)cc1 8754222 AJTRMRAFWUVMDN-IBGZPJMESA-N 473.529 4.338 0 40 JIAB COc1cc(NC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc(OC)c1OC 8764594 CZYMUTYYSABAJB-UHFFFAOYSA-N 483.517 4.248 0 40 JIAB biogenic CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c2O1 8879841 CGIFPWSXPMDBNL-UHFFFAOYSA-N 458.820 4.028 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(C4CCCCC4)C3)cc2)cc1 8924041 YWOOIKVUZQCTPU-NRFANRHFSA-N 463.530 4.121 0 40 JIAB O=C(C[C@H]1C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 8971219 RRLJNUXGCNKSCN-AQNXPRMDSA-N 460.361 4.274 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9222663 KOCDGDKEKADUIR-GXDHUFHOSA-N 484.618 4.084 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(N3CCCC3)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 9285231 ROMNTTMEVDKRNR-UHFFFAOYSA-N 495.601 4.286 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)cc(OC)c1OC 9304836 BEOUPYBBJPKGED-KRWDZBQOSA-N 485.905 4.074 0 40 JIAB CCn1cc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c(=O)c2ccc(C)nc21 9349410 GBENVJHPZHUZKP-UHFFFAOYSA-N 463.925 4.233 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)c1 9440259 ZJAYAZXYWHBUQU-UHFFFAOYSA-N 481.545 4.467 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9462086 MMLCJRTYWCFOGI-GOSISDBHSA-N 460.983 4.261 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2cc(OC)c(OC)cc2C)c1 9467713 JRKIYXLVFKZTGN-UHFFFAOYSA-N 489.638 4.285 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)NC2CCCC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1 9508502 XMOIFJHPAXVBFX-QGZVFWFLSA-N 493.699 4.098 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)c(C)s3)C2)cc1 9581260 YQMJTPNBLBNSPI-IBGZPJMESA-N 464.543 4.215 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(Cl)cc1C 9632854 HCPXJSRXRNCSCQ-UHFFFAOYSA-N 466.987 4.239 0 40 JIAB CC(C)CNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2 9633209 UZRUWJVQWNWLQN-WQRHYEAKSA-N 458.514 4.379 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)CCCN4S(C)(=O)=O)sc2C)cc1 9646753 CNPLWIYKBAATGB-UHFFFAOYSA-N 457.577 4.092 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccccc23)cc1 9969247 RIFTUNCJDMMULI-UHFFFAOYSA-N 479.949 4.384 0 40 JIAB C[C@H](OC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCOCC2)cc1 10729215 SXWNEQLTARARDQ-GJZGRUSLSA-N 467.349 4.168 0 40 JIAB CCOCCCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2ccccc2c1=O 10785637 WNHYAAJPTWINTP-MSOLQXFVSA-N 451.592 4.282 0 40 JIAB CCOc1c(Br)cc(Cl)cc1NCc1nnc2n(C)c(=O)c3ccccc3n12 10945226 RAYVLUKHPMBGNB-UHFFFAOYSA-N 462.735 4.008 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N2CCc3sccc3C2)nnc1N1CCCCC1 10992103 JORHWURECIFDNK-UHFFFAOYSA-N 469.636 4.005 0 40 JIAB O=C(CNc1ccccc1-c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 11618750 NZEXAUSNCDTTBJ-UHFFFAOYSA-N 485.993 4.079 0 40 JIAB CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCC[C@H](C)C5)cc4)ccc1c23 12140047 NCRDFFWRUIWVEJ-KRWDZBQOSA-N 477.586 4.493 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 12507883 CIZRVIFRUCFWEX-UHFFFAOYSA-N 455.483 4.382 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCCn1ccc2ccccc21 12587829 OPIGJJQPOWKSAB-VWLOTQADSA-N 463.603 4.304 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 12749742 CXIVDHPYONJPBV-OAQYLSRUSA-N 490.988 4.120 0 40 JIAB O=C(CCCn1c(=O)oc2ccccc21)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 12764365 AKDBAMYBOXFWQU-UHFFFAOYSA-N 452.898 4.269 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(C(F)(F)F)c1 12785322 HJUFFSHARRQPEV-AWEZNQCLSA-N 458.477 4.123 0 40 JIAB O=S(=O)(c1ccc(-c2csc(-c3cccc(Br)c3)n2)cc1)N1CCOCC1 12805000 DTMBJMZAFWMFTI-UHFFFAOYSA-N 465.394 4.261 0 40 JIAB CCN(CC)Cc1nc(N2CCN(C(=O)c3ccccc3F)CC2)c2c(C)c(C)sc2n1 12911263 QMXMKWXZZHTRBP-UHFFFAOYSA-N 455.603 4.251 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12974188 FQGVLYMWUOHOAR-UHFFFAOYSA-N 454.502 4.390 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(C)c2)o1 13506658 BTQKBIOMSFSHGC-VWLOTQADSA-N 477.561 4.361 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2ccc(Cl)cc2)cc1 13649217 LASAHCPDJMCDRB-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3)ccc2Cl)cc1 13669956 NOFGYQJVTDRTRA-UHFFFAOYSA-N 464.031 4.445 0 40 JIAB O=C(O)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 13915757 BVFVVVNTKBLUQV-OWXSRONMSA-N 464.546 4.017 0 40 JIAB COc1ccc(CCNC(=O)Cn2c(-c3nnc(CC(C)C)o3)cc3ccccc32)cc1OC 13961851 MRWLCHVQYYZOJH-UHFFFAOYSA-N 462.550 4.266 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 14095488 MIUITDOSPQNIOU-UHFFFAOYSA-N 481.902 4.308 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)Nc2cc(C)on2)=C1C 14232740 ONBMGOMFFHBDRQ-KRWDZBQOSA-N 455.367 4.080 0 40 JIAB O=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc(F)cc1 16153227 JKNQBHGELYPFON-UHFFFAOYSA-N 485.356 4.190 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1Br 16226697 DPKAIRYXASFWTL-UHFFFAOYSA-N 491.148 4.189 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)COc2ccc(C3CCCCC3)cc2)sc2c1CCC2 16401266 MADVPYPXYVWCAL-UHFFFAOYSA-N 457.621 4.275 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Cl)s3)c(N)n2)c(C)c1 16994047 KFBGNAACVIGWKX-UHFFFAOYSA-N 483.040 4.263 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2cc(OC)ccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243582 BQLDVUQDWMQAFC-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1Cl 20006165 UMBRTRASIMGWLI-FQEVSTJZSA-N 462.930 4.016 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)c(F)c1 20010781 YZLGMVVNEJHMKV-UHFFFAOYSA-N 464.921 4.490 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(F)ccc2C)CC1 20017298 BZVCDMWORLPENL-UHFFFAOYSA-N 454.951 4.226 0 40 JIAB COc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 20110463 RNJGUQDBAMCCTP-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB COc1ccc(C2=NN(C(=O)COC(=O)c3cnn(-c4ccccc4)c3)[C@H](c3ccco3)C2)cc1 21997744 ZOLMEKCHNMUJMN-QHCPKHFHSA-N 470.485 4.009 0 40 JIAB CC(C)Cn1c(SCC(=O)N2CCN(CCOc3ccccc3)CC2)nnc1-c1ccccc1F 22990229 RQCZABDZVAFYLA-UHFFFAOYSA-N 497.640 4.056 0 40 JIAB Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1 23098276 FOJOWGWBYKECTM-UHFFFAOYSA-N 489.359 4.480 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)n3c2nc2ccccc23)cc1 23411655 VTYOTTRLXUZJSB-HSZRJFAPSA-N 458.493 4.343 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccccc2)CC1 24611103 CBEBYEKQLRWSKG-UHFFFAOYSA-N 462.615 4.443 0 40 JIAB CCOc1cc(/C=c2/sc3nc([C@@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 27024156 XTSFQMNVMJMYMO-BFABYBEPSA-N 494.400 4.081 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@@H]1/C=C/c1ccccc1 27025282 GZAGZECDZOXTDW-JBOLIUMFSA-N 498.604 4.280 0 40 JIAB CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1 30883093 VFAANDPJNGONEO-SDHOMARFSA-N 452.643 4.052 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCCc3ccccc3)n2)cc1 35682992 VITZRXALXCMQNY-QFIPXVFZSA-N 488.613 4.047 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]2[C@H]2CCCN21 35851646 CBLIVWJSXAKKQY-FLFXDLLNSA-N 470.356 4.041 0 40 JIAB Cc1cccc(-n2ncc(C(=O)N3CCC[C@H](C(=O)Nc4ccc(Br)cn4)C3)c2C)c1 40150288 BSHFMQVTUQFUMM-KRWDZBQOSA-N 482.382 4.138 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)NCc1ccc(-c2nn3c(C)nnc3s2)cc1 44867181 MWBYQVIJGQNTEL-JXMROGBWSA-N 484.379 4.262 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)ccc1Cl 44946896 MJSMPRMXUBTVDM-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccc(C)cc3)c(=O)c21 64817155 IAHXBFZSCZDUEW-UHFFFAOYSA-N 465.554 4.148 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc2c(c1)OCCO2 67217694 XMRKTTLYIJOIIN-UHFFFAOYSA-N 487.509 4.227 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c1 67262275 PCPNITUCGGRLHF-UHFFFAOYSA-N 483.616 4.136 0 40 JIAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c3)c2)n1 71768242 LCIUXGJIMDSNLE-UHFFFAOYSA-N 491.983 4.231 0 40 JIAB O=C(c1cccc(OCc2cccnc2)c1)N1CCN(C(=O)c2cccc3ccccc23)CC1 71800091 WELKHXYIZQCQAZ-UHFFFAOYSA-N 451.526 4.412 0 40 JIAB Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc(=O)oc2c1C 89665830 KHVQLZDFYDTDSX-UHFFFAOYSA-N 481.401 4.223 0 40 JIAB Cc1cccc(Cl)c1NC(=O)CCc1nc(CSc2nnc(-c3ccncc3)o2)no1 95481965 FJKAAOIMKRLRBL-UHFFFAOYSA-N 456.915 4.340 0 40 JIAB CCOc1ccc(-c2nnc3c4nnn(Cc5ccccc5Cl)c4nc(C)n23)cc1OCC 100456174 VCCLFVLJKHXWRF-UHFFFAOYSA-N 463.929 4.344 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)cc1 103137773 AKRUYHNYHFVTGN-STWLZBDKSA-N 474.557 4.312 0 40 JIAB COc1ccc(N2C(=O)CC(=O)N=C2SCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1 104106865 QRGOKWCIEGYSQM-UHFFFAOYSA-N 475.526 4.479 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccc(Br)c2)C1=O)Nc1ccc(F)cc1F 107849657 MCVAUIBXQOKFMS-VIZOYTHASA-N 453.264 4.402 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 216299026 HADHJPAPRRKAFU-UHFFFAOYSA-N 459.420 4.332 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223037642 VVOFKZPWDWSYPY-NRFANRHFSA-N 479.440 4.361 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 224067022 HGEQSPRTOFYVDN-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)c1 224069851 FHEVZVVCLZLXLD-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccc(C)cc3O2)cc1 224497598 SETGENATYSCXMJ-AREMUKBSSA-N 494.613 4.099 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)S(C)(=O)=O)cc1 224705234 QMMHAJOBQCYIIU-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)cc1Cl 224777319 HLUWMHMTQMOSGH-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 224784756 ZICOIXQHSBKAAJ-IBGZPJMESA-N 480.586 4.093 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 225200873 GTJXJYLFRMUPRT-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225251095 XTRSXPGUROSNFU-OAQYLSRUSA-N 458.986 4.377 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225417706 VGSZMTVOJLMMSM-YADHBBJMSA-N 485.635 4.021 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 225684941 IBVXONAUYBKFOA-SFHVURJKSA-N 461.537 4.129 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 247923181 OPHPNPHFPLFZHW-DWKCODDLSA-N 489.881 4.098 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@@]2(C(=O)Nc3c(Cl)cccc32)[C@]12C(=O)Nc1ccccc12 248075566 ZUTAOFSIUWNCIJ-QRRBZYCPSA-N 489.984 4.416 0 40 JIAB CC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257302000 SAXWSEKYQAGQSM-HXUPBZAASA-N 458.599 4.456 0 40 JIAB COC(C)(C)C(=O)N1CCC[C@@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257326148 WWAISFYVDNGWCK-XMMPIXPASA-N 451.007 4.155 0 40 JIAB O=C1O[C@@]2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1cccc(Cl)c1 257335057 YINFQKIQHMBURR-XMMPIXPASA-N 466.925 4.150 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 260746970 YIXBEELOCUICGZ-CQSZACIVSA-N 465.000 4.269 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408593964 QZGSBLXTGKLOAQ-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 408597560 ZGXZNSAVVLCYRY-UHFFFAOYSA-N 476.904 4.407 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)C2CCCCC2)cc1 408636919 WCNDMDGGYNXOEC-UHFFFAOYSA-N 452.523 4.326 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccccc4OC)CC3=O)cc2)cc1 408671058 SINFHQSUBAJJNT-GOSISDBHSA-N 490.512 4.031 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccccc1 409318431 YETWBAUTDXKJLS-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1ccc(F)c(CN2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549166152 ARTIRNVYZQBULE-DEOSSOPVSA-N 451.586 4.205 0 40 JIAB COc1ncnc(N(C)C)c1NC(=O)N[C@@](C)(CC(C)C)c1cccc(Br)c1 1623240542 LCIHUWCYASDJRX-FQEVSTJZSA-N 450.381 4.397 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 652262 IHHAYQWJQSUILY-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)nc2ccccc12 880760 PAJSNBCZPKYRNI-UHFFFAOYSA-N 455.543 4.422 0 40 JIAB COc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2cc1OC 918695 CVTAQQVYNKUAHN-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc12 924052 JETZUIWKFWQLHL-IBGZPJMESA-N 460.983 4.168 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2F)C2CCCC2)cc1 933143 AXGLNPSRTXXZQF-KRWDZBQOSA-N 468.616 4.036 0 40 JIAB CC(C)CNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O 937094 YMUDAKWLOUMDOP-UHFFFAOYSA-N 491.281 4.003 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2Cc2ccccc2)c(OC)c1 1223745 XHNPLRSLOBOWRV-UHFFFAOYSA-N 476.558 4.447 0 40 JIAB CCOc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 2231799 YLVQTNHSVQTSHR-DBXPASCUSA-N 480.589 4.423 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2426717 XTNAPEZHWYXKMD-VFNWGFHPSA-N 485.920 4.196 0 40 JIAB COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCc2ccccc2)cc1 3636596 PWOBOOIJVIKIJC-VGOFRKELSA-N 466.559 4.104 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCC[C@H](C)C2)cc1 6405785 KMDCLORLUIMXAM-SSOJOUAXSA-N 472.593 4.010 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2cc1C 8670962 IUPBQNFCRDZGMN-AREMUKBSSA-N 462.557 4.332 0 40 JIAB aggregator COc1ccc(C(=O)Nc2nc(-c3ccncc3)cs2)cc1S(=O)(=O)N(C)Cc1ccccc1 8826485 SOLCDDSMOCZUBX-UHFFFAOYSA-N 494.598 4.287 0 40 JIAB COc1ccc(CN(CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)cc1OC 8918357 DFILFLBFZIMCIO-GPDUQRLWSA-N 457.611 4.202 0 40 JIAB biogenic Cc1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(N)n1 9152104 BENIPWSKQMDFMI-UHFFFAOYSA-N 456.593 4.054 0 40 JIAB Cc1cc(O)c(-c2[nH]nc3c2[C@H](c2ccc(Br)cc2)N(CCO)C3=O)cc1Cl 9243702 SMNZPZWTIHDQDJ-IBGZPJMESA-N 462.731 4.044 0 40 JIAB O=C(C[C@@]12CSc3[nH]c(=O)sc3[C@H]1c1ccccc1OC2=O)Nc1ccc(Cl)cc1 9244794 NLLAZCITVFNIEJ-IIBYNOLFSA-N 458.948 4.262 0 40 JIAB O=C(CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1)NC1CCCCC1 9382816 UNLHJUZANVBNKJ-UHFFFAOYSA-N 479.631 4.233 0 40 JIAB CCn1c(SCc2csc(-c3cccc(OC)c3)n2)nc2cc(S(N)(=O)=O)ccc21 9461330 LDYIVXDXKOEEEM-UHFFFAOYSA-N 460.606 4.128 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)nc1C 9509376 CWBSDIZTRPYYGV-UHFFFAOYSA-N 463.968 4.385 0 40 JIAB COc1ccccc1OCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12 9518484 JZBMNJKVOPBUNC-UHFFFAOYSA-N 460.442 4.440 0 40 JIAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 9645934 LALFWVVHIPKGJI-UHFFFAOYSA-N 498.626 4.305 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2-n2cccc2)cc1 9707900 OOJNFDYWQBLYKL-UHFFFAOYSA-N 461.547 4.274 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 9753144 POKLOEDFPMEKPW-QHCPKHFHSA-N 493.585 4.048 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9892227 QEXIMFWDJZDDSN-ZSBIDBKNSA-N 475.585 4.365 0 40 JIAB COC(=O)c1ccccc1[C@H]1NC(=S)N(c2ccc(OC)cc2)C(C)=C1C(=O)Nc1cc(C)on1 10358824 URQJDDZELZLPGQ-JOCHJYFZSA-N 492.557 4.127 0 40 JIAB CSc1nnc(-c2ccccc2NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)o1 10434382 RCEKULDOPMVJKG-UHFFFAOYSA-N 472.592 4.276 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C 12111597 TXIVHNRWTMBOCZ-DEOSSOPVSA-N 465.546 4.463 0 40 JIAB Cc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1S(=O)(=O)N(C)C 12533530 MELFVSBAWKRXRK-UHFFFAOYSA-N 454.577 4.206 0 40 JIAB COC(=O)C1=C(C)N(c2cc(C)ccc2C)C(=S)N[C@@H]1c1cc(OC)c(OC)cc1OC 12553342 XOVATVNYHZOZOI-JOCHJYFZSA-N 456.564 4.212 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@H]3CC=C4C=C(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12657614 ZRZMJLCBJYFXJX-MQCODARXSA-N 472.578 4.440 0 40 JIAB biogenic CN(Cc1nc2ccccc2s1)C(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12679191 FZEBVXBFTYHUJD-UHFFFAOYSA-N 471.648 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc2ccccc2s1 12688876 ZDONLQNTJKKAGW-UHFFFAOYSA-N 473.620 4.441 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 12692327 QUUSDUQWVRMOBI-UHFFFAOYSA-N 464.909 4.393 0 40 JIAB CN1CCN(C(=O)c2ccccc2NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)CC1 12739098 OKIDKASUBHUBTK-UHFFFAOYSA-N 471.586 4.241 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NC3CCN(C(C)C)CC3)c2)c1 12778796 WYRLOIPUTMOIGJ-UHFFFAOYSA-N 494.455 4.161 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccc(CC(C)C)cc2)C(C)C)CC1 12808377 YHDKXBBFCDELEZ-HSZRJFAPSA-N 475.655 4.404 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2CCCOC)c1C 12816493 YSTQWEDBPFLEKK-UHFFFAOYSA-N 491.997 4.183 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)o2)c1 12983333 WHULGLYFJILJSZ-UHFFFAOYSA-N 462.531 4.323 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 13150001 VRCZSDJYVUEWTB-UHFFFAOYSA-N 482.540 4.411 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(OC)cc4)c3)nc2s1 13368281 YLUUKGFFJUVXPF-UHFFFAOYSA-N 464.547 4.334 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 13506919 YZIZGOWXALJZSY-XMMPIXPASA-N 479.602 4.208 0 40 JIAB COc1cc(-c2nc(CC(=O)NC3CCN(Cc4ccccc4)CC3)cs2)cc(OC)c1OC 13691869 PZOLDSRLSHOKDT-UHFFFAOYSA-N 481.618 4.159 0 40 JIAB C[C@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21 14253533 FZKIAPMWUHJQNT-FHXLAVRWSA-N 464.606 4.105 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCC(C)C)c2cccc(Br)c2)cc1 14411990 QXTGJGCVRSJJMU-UHFFFAOYSA-N 453.402 4.115 0 40 JIAB CCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCC(=O)Nc1ccc(C)cc1Cl 15127213 JJAOURRXHNWVGC-UHFFFAOYSA-N 453.008 4.161 0 40 JIAB CC(C)OCCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1 15230971 JDVWUSMGGLUULH-UHFFFAOYSA-N 459.395 4.120 0 40 JIAB C[C@@H]1Cc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc2N1S(C)(=O)=O 16678069 GSJBCOVOKQXBRX-MRXNPFEDSA-N 494.598 4.213 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)n1 17837999 QFMMVEPTDTUFHG-SFHVURJKSA-N 456.955 4.439 0 40 JIAB Cc1ccc2cccc(OC(=O)c3ccc(Cl)c(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)c3)c2n1 18021557 ZTVLSNKJDQYWQL-IYBDPMFKSA-N 474.966 4.214 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(C)cc3)s2)NC(=O)N[C@@H]1c1ccco1 18245153 NZYYWPVAYMWPLV-QGZVFWFLSA-N 471.564 4.147 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCc4ccccc4C3)cc2c1 19499587 NJNCRNQUBFDNND-DEOSSOPVSA-N 472.593 4.206 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(SC)cc3)CC2)cc1 20018340 SPYAVKMHEXYTMS-QGZVFWFLSA-N 462.637 4.085 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3 20024989 TXXQXGDWXIIGPG-UHFFFAOYSA-N 492.626 4.175 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1)c1ccccc1 20110327 GORAMRIGHSJYRF-QFIPXVFZSA-N 452.576 4.466 0 40 JIAB C[C@H](NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccc(F)cc1 20457334 PTOCQVGSFBLSDV-KRWDZBQOSA-N 473.545 4.269 0 40 JIAB O=C(NCCSCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20483337 BAMVQUZEWSUONM-OAQYLSRUSA-N 495.110 4.364 0 40 JIAB Cc1cc(C(=O)NCc2ccccc2-n2ccnc2C)ccc1NS(=O)(=O)c1ccccc1 20485835 QJZNCTIZXVKJSX-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cnc3scc(-c4ccccc4)n3c2=O)CC1 20767808 QYJLVKWKFMRSDJ-UHFFFAOYSA-N 464.978 4.347 0 40 JIAB CCOC(=O)c1ccc(N2N=C(C(=O)c3ccccc3)S(=O)(=O)c3ccc(F)cc32)cc1 21147535 HCDFAUQWEMGVGQ-UHFFFAOYSA-N 452.463 4.124 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786716 JLPARZYUGNOJIV-SFHVURJKSA-N 474.966 4.223 0 40 JIAB O=C([C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 22246229 BCVGGGTVXYCPMY-SANMLTNESA-N 462.615 4.058 0 40 JIAB COc1cccc(-c2nc(CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)cs2)c1 22912203 CEGVFIBUMMQYTI-UHFFFAOYSA-N 450.608 4.192 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1OC 23386017 XSVJDYWXMCJYDY-AEFFLSMTSA-N 458.942 4.082 0 40 JIAB COc1ccc([C@@H]([C@@H](O)C(=O)c2c[nH]c3ccccc23)N2CCN(c3ccccc3)CC2)cc1 25480555 XXBYDHMMYPBHLF-XTEPFMGCSA-N 455.558 4.284 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(COc4ccc(F)cc4F)o3)sc2c1 28230178 LVBLCSPYJSIRQG-UHFFFAOYSA-N 464.471 4.402 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)sc2c1CCCC2 30869162 TZZUNTSHESOFFP-UHFFFAOYSA-N 456.973 4.081 0 40 JIAB CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 30881697 WYKALLVNGSXHLU-GSDHBNRESA-N 474.649 4.405 0 40 JIAB biogenic,in-vitro COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)C(C)C)CC2)cc1 32125130 RRFAIXMXPBYENG-UHFFFAOYSA-N 490.629 4.280 0 40 JIAB O=C(Nc1nc(-c2ccc(I)o2)ns1)c1ccc(Br)cc1 32594194 UFDKPTOPIRLUAC-UHFFFAOYSA-N 476.093 4.418 0 40 JIAB CC(=O)N[C@@H](CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C)c1ccccc1Cl 32937475 PVBCTKPJZNFDFX-QFIPXVFZSA-N 478.014 4.029 0 40 JIAB O=C(CSC(c1ccccc1)c1ccccc1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 32966777 CEVPNZYVEWCGDY-NRFANRHFSA-N 455.601 4.318 0 40 JIAB CCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287550 RTQNOFDIYXJTSH-UHFFFAOYSA-N 466.563 4.046 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34690786 CPWRZKHXBDAVTA-KPENOIPVSA-N 477.311 4.099 0 40 JIAB CCc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)cc1 35371860 FSDIMKWAIZPAIO-UHFFFAOYSA-N 453.502 4.346 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4F)CC3)c3c(C)noc3n2)cc1 36613868 UCZPDLUMSXGIMR-UHFFFAOYSA-N 460.509 4.304 0 40 JIAB O=c1c2nc(N3CCOCC3)sc2c(-c2ccc(F)cc2)nn1Cc1c(F)cccc1Cl 36685841 AQVJLEFNUOJZTH-UHFFFAOYSA-N 474.920 4.337 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4cccs4)c(=O)n31)c1ccccc1CC2 40033067 FSLDPGBNORLTBR-FCKOQQNDSA-N 456.592 4.389 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(Cl)c2-n2cccn2)cc1S(=O)(=O)N1CCCCC1 40145864 LFJOQHODZBIFDN-UHFFFAOYSA-N 458.971 4.261 0 40 JIAB CCOc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3OC)N3CCCCC3)n2)cc1 40156823 FWYOXBDTIOIHDO-HSZRJFAPSA-N 478.593 4.420 0 40 JIAB O=C1C[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399708 RVALPAPLFASQOY-AWEZNQCLSA-N 462.268 4.024 0 40 JIAB Cc1ccc(-c2cc3c4nnc(SCC(=O)N5CCCc6ccccc65)n4ccn3n2)cc1 45971373 JDHXSQFNNRAYTK-UHFFFAOYSA-N 454.559 4.424 0 40 JIAB COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 61925458 ASFWMRYYRLXDHH-UHFFFAOYSA-N 474.483 4.042 0 40 JIAB COCCOc1ccc(NC(=O)N(Cc2ccccc2)[C@@H](C)CN2CCOCC2)cc1Cl 78747755 MIQISOWRALMDMW-IBGZPJMESA-N 461.990 4.120 0 40 JIAB O=C(N[C@H]1CCS(=O)(=O)C1)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 96940635 CDIMAMCCZFJBDI-FCUDFIOSSA-N 450.535 4.168 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1 101283669 JTQLDNBLLDAEDY-OMJMRFRJSA-N 459.930 4.038 0 40 JIAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102767552 SNVNZNRCDXENJU-WXFUMESZSA-N 494.931 4.417 0 40 JIAB COc1ccc(CN(C(=O)C(C)C)[C@@H](Cc2ccccc2)C(=O)NCCCOC(C)C)cc1 223274182 YBQOBWDIRFTDOI-VWLOTQADSA-N 454.611 4.222 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 223405427 ZDWIMIXRXLHKHY-SFHVURJKSA-N 483.790 4.043 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1I 223524229 OFBZAWWNCXJJCC-MOPGFXCFSA-N 489.386 4.199 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223784491 ZYFHBJDFPBJQKO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)S(C)(=O)=O 224323848 DWUQLSAMPANTSM-UHFFFAOYSA-N 491.657 4.228 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCC2)cc1 224691739 POYZYQZWUXABGK-IBGZPJMESA-N 456.558 4.469 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(C)C 224737286 HGEFYKSKPPNEHI-DEOSSOPVSA-N 460.574 4.239 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1)c1ccc(OC)c(C)c1 224795988 MPWLJBLKGUXCJL-HSZRJFAPSA-N 458.624 4.121 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224894442 UDYVAXCBLZSVOY-XMMPIXPASA-N 487.600 4.388 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1C 224901559 OHXGVCSOKCACOQ-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)cc1 225107976 ACKPPKDPSNOAAE-NTKDMRAZSA-N 452.576 4.064 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225941585 JNDFAYHSMPFNRD-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB COc1ccc(OCC(=O)N2CCC3(CC2)C[C@@H](Cc2ccccc2)N(CC(C)C)C3=O)cc1 257220483 DLACMPYVAYTAIT-HSZRJFAPSA-N 464.606 4.182 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(OCc2ccc(F)cc2)cc1 257275783 NQWISKMJXLSMJF-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC[C@@](COc2ccccc2)(CC(N)=O)C1 257317639 VKOZQUDNDJPPIC-RUZDIDTESA-N 467.953 4.480 0 40 JIAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)cc1 260759374 FHKPGUCGPJHWAZ-JOCHJYFZSA-N 499.677 4.017 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 260810624 IVSUOXOKXQTRNN-CYBMUJFWSA-N 480.999 4.050 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1cccc(F)c1 408553111 XLMXYGAFLTWQQA-FYJGNVAPSA-N 470.522 4.072 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3C)CC2=O)cc1 408615271 OGBBASHSBVVZHD-JOCHJYFZSA-N 455.558 4.479 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)cc1 408617933 HYTCOWIBBJKDCY-UHFFFAOYSA-N 455.923 4.048 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408640675 BKYPHMCRKNWKFJ-GXGSBUKKSA-N 462.933 4.084 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)c2ccccc2)cc1 408647134 BCVLBIZDNNDWNB-NVXDSCFRSA-N 463.530 4.280 0 40 JIAB COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)N(c2ccccc2)c2ccccc2)cc1 408661644 GAWYBWAFKDYVIK-UHFFFAOYSA-N 460.486 4.100 0 40 JIAB O=C(CN1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O)Nc1ccccc1 408671253 KGEBMMGMWBLAIN-FGEXJBCWSA-N 487.353 4.024 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3Cl)n2C)n1 409344821 JOWCXJJLPARJEW-JTQLQIEISA-N 485.422 4.109 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCC(=O)OC 409351326 VSJVWDOZYCRMCW-RGVLZGJSSA-N 489.933 4.210 0 40 JIAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)c(C)c1 585270132 GMLMFELYLRMHED-GDLZYMKVSA-N 480.649 4.491 0 40 JIAB COc1ccc([C@@H](NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)C(C)C)cc1 604419216 OCNDJHYQUMKZJQ-UIOOFZCWSA-N 469.541 4.324 0 40 JIAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)CCn2ccnc2C)Cc2ccccc21 643559864 NSDDRHXGKOUILS-UHFFFAOYSA-N 491.611 4.008 0 40 JIAB Cc1cccc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)c1 643571354 IHGOJUYKNNTCGU-UHFFFAOYSA-N 450.579 4.227 0 40 JIAB COc1ccccc1C1=NN(C(=O)CCC(=O)O)[C@@H](c2cc3cccc(OC)c3nc2Cl)C1 1554502993 ABTDITZIMWVREP-GOSISDBHSA-N 467.909 4.448 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1 902712 SOKBZWRCQMGSKR-UHFFFAOYSA-N 486.619 4.341 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)nnc1-c1ccncc1 1342409 VSGXKOPEUSUWPP-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2ccc(OC)cc2)cc1 1366814 UEVFPNZSVHRIMV-UHFFFAOYSA-N 458.514 4.397 0 40 JIAB COc1cc(N(CC(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)c(Cl)cc1Cl 1394053 KWTUYHBTIJXOIH-UHFFFAOYSA-N 471.284 4.426 0 40 JIAB Cc1nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c2c3c(sc2n1)CCCC3 1772285 FXTALIUFGCORSO-UHFFFAOYSA-N 458.634 4.258 0 40 JIAB CCc1ccc(NC(=S)N2CCNC(=O)[C@H]2CC(=O)Nc2cccc(Cl)c2Cl)cc1 2340824 NDNUXXJXOZYSBU-QGZVFWFLSA-N 465.406 4.082 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3ccccc3C)c3nc4ccccc4nc23)cc1 2359471 YUCGVDSBXHPUAD-UHFFFAOYSA-N 471.542 4.000 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)sc(C)c1C 2700553 RNVPMKLXHYYUEE-UHFFFAOYSA-N 464.609 4.277 0 40 JIAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723415 JQCCEOZOSDSBCD-UHFFFAOYSA-N 462.959 4.453 0 40 JIAB aggregator C[C@H](CCc1ccccc1)NC(=O)CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3 2974379 MIPPECNWVPYROK-QGZVFWFLSA-N 467.591 4.486 0 40 JIAB CC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C 3370644 GNOOLPBAUSETRS-UHFFFAOYSA-N 453.564 4.145 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)c3ccccc3F)C(C)C)cc2)cc1 3495698 QLVXWZFGOIEKMY-QHCPKHFHSA-N 499.564 4.028 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@@](=O)C2)c1cc(Br)ccc1Cl 4510489 AEKMFNVQUGEFLF-HHHXNRCGSA-N 468.735 4.442 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)ccc1Cl 6277205 PZKHYAMVZONKJS-IBGZPJMESA-N 495.070 4.471 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C[C@H]1CCCO1)C(=O)c1ccc(-c2ccccc2)[nH]1 6474452 GBCUQVFSPYZHJR-BVAGGSTKSA-N 472.589 4.498 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)C(=O)C12CC3CC(CC(C3)C1)C2 8825309 PJVDFEZZKGHECK-DUXBZUBYSA-N 471.575 4.089 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc3ccccc3c2=O)cc1C 8826381 TUUSNILBNNEHQQ-UHFFFAOYSA-N 484.625 4.443 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3)cs2)cc1 8850547 WMJMFGDSVPPSAX-UHFFFAOYSA-N 454.577 4.322 0 40 JIAB Cc1[nH]nc(-c2ccc(OCCN3CCC(C(N)=O)CC3)cc2O)c1-c1ccc(Br)cc1 9060321 XGCUYXIOBJFWTK-UHFFFAOYSA-N 499.409 4.096 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N[C@@H](C)c3cc4ccccc4o3)nnc2N2CCOCC2)c1 9208324 ROSCHIUGSLHTTO-SFHVURJKSA-N 477.590 4.128 0 40 JIAB CCOc1cc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCc1ccccc1 9409288 YYVNAEUSHNGVKG-MHZLTWQESA-N 485.540 4.298 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3c(Cl)cccc3Cl)N(c3ccc4c(c3)OCCO4)[C@H]2C1 9411114 QILDFLSPSYZNRA-IRXDYDNUSA-N 485.414 4.040 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccc1C 9465610 MZFXPGNAAWTFKE-LJQANCHMSA-N 475.463 4.061 0 40 JIAB Cc1nc(-c2cccc(N[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cs1 9469005 UHXVNNNGKNLIEY-INIZCTEOSA-N 470.620 4.342 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)s2)cc1 9547010 VMMDMPXMTPSKSB-LJQANCHMSA-N 498.630 4.386 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(Cl)cc1Cl 9549841 CDKUQZHZDSTMAE-UHFFFAOYSA-N 466.394 4.256 0 40 JIAB CC(C)n1nccc1N(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1ccccc1 9586523 CNWLXACCWTWESM-UHFFFAOYSA-N 477.384 4.061 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)N4c5ccccc5C[C@@H]4C)cc3C2=O)cc1 9632164 LKTUGBSEFVPKOX-KRWDZBQOSA-N 484.508 4.021 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc4c(c3)NC(=O)CO4)c3ccccc3n2)cc1OC 9635040 KFCDLRWIMWQQOH-UHFFFAOYSA-N 498.491 4.290 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1C 9703895 HBGDYZFVSLMYRK-UHFFFAOYSA-N 482.558 4.298 0 40 JIAB C[C@@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9729270 GUFICVJLPAUFRV-LLVKDONJSA-N 452.558 4.156 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@@H]1c1ccc(F)cc1 9731870 WVMFWDXWZOWCFD-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 9782195 QNRJGIHAPOQSRQ-UHFFFAOYSA-N 483.590 4.226 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)nn1-c1ccccc1Cl 9824364 LVOKDXSZGAIJNI-UHFFFAOYSA-N 474.952 4.432 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(F)c(F)c4)C3=O)[C@@H](c3ccco3)C2)cc1 9861449 BNTMPMCAYZORMB-QFQXNSOFSA-N 492.482 4.011 0 40 JIAB CC[C@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 9972671 SUKNMLWHYBYGEK-KVMVOAJRSA-N 487.940 4.066 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2Cl)c1 9983097 SJWBYALVIUEXFR-UHFFFAOYSA-N 482.183 4.024 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2ccc(Br)cc2c1=O 9984342 NUSKNQYCKJAPKD-UHFFFAOYSA-N 454.296 4.188 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 10200686 BQNVEUXRFTYKCE-UHFFFAOYSA-N 495.649 4.416 0 40 JIAB CCOc1ccc2oc(C(=O)OCC(=O)N3CCC(C(=O)Nc4ccccc4)CC3)c(C)c2c1 11869707 INYVTKHTEWPLMD-UHFFFAOYSA-N 464.518 4.174 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)ccc1OCCc1ccccc1 12322402 OOSJYWGMBFSYIK-IBGZPJMESA-N 480.524 4.280 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2F)c1 12487670 GWKKYAOYVSMMED-VWLOTQADSA-N 489.503 4.141 0 40 JIAB COc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)NC3CCCCC3)c(=O)[nH]c2cc1OC 12709691 WYACGPBDZLFRSR-UHFFFAOYSA-N 493.560 4.319 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1ccc(C(=O)NC2CC2)cc1 12767871 KDAYQSAUBDRSJB-UHFFFAOYSA-N 468.145 4.121 0 40 JIAB CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12994215 JWWQPIUFNSOZKY-UHFFFAOYSA-N 458.530 4.177 0 40 JIAB C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2oc3ccccc3c2COc2ccccc2)C1=O 13014691 ZSTWUMJNAFBEKC-AREMUKBSSA-N 455.470 4.124 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 13085792 PHPLFUKLXZLTNL-IAGOWNOFSA-N 494.596 4.343 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13506600 ICMUTZQAERRYTQ-VWLOTQADSA-N 477.536 4.290 0 40 JIAB Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1NS(=O)(=O)c1ccccc1 13680765 SAABQOWNGSUWQM-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)OCCO3 14023344 FRCIAFVWDCXTJH-LJQANCHMSA-N 496.629 4.271 0 40 JIAB COCCc1ccc(-c2csc(NC(=O)CCCN(C)S(=O)(=O)c3ccc(F)cc3)n2)cc1 14121528 JOKAHNCABWVUFU-UHFFFAOYSA-N 491.610 4.178 0 40 JIAB COC(=O)C[C@@H](NC(=O)c1cc(C)nc2c1cnn2C(C)C)c1ccc(Br)cc1 14397630 JAEQPRANGSZHSX-GOSISDBHSA-N 459.344 4.117 0 40 JIAB COc1ccc(CN2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)c4ccccc4)[C@@H]3C2=O)cc1 15990239 VTNJXFGOJXUSFF-QUMGSSFMSA-N 464.521 4.089 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16001082 DSURUBCWJNTTIP-UAKAABGRSA-N 470.356 4.041 0 40 JIAB CCCCCCNC(=O)CN1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 16032405 GGSSOHAHFTZPNA-PSUQPPDWSA-N 462.631 4.077 0 40 JIAB biogenic Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nc(=O)n3ccc(C)cc3n2)cc1 16689531 KVUCBTIITIZUFS-IBGZPJMESA-N 475.599 4.238 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S 16807161 RCCZEUZPMLCEFZ-UHFFFAOYSA-N 453.568 4.390 0 40 JIAB Cc1cc(NC(=O)c2ccc(Br)cc2)n(-c2ncnc3c2cnn3-c2ccccc2)n1 17011956 YYZVWSXCDSGUTE-UHFFFAOYSA-N 474.322 4.324 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)cc2c1 19568285 UGBVNYXUCCOPRC-UHFFFAOYSA-N 468.561 4.018 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)cc1OC 19818265 LGKAFEHJGAHDMV-BJKOFHAPSA-N 495.576 4.224 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(CC)Cc3ccccc3)cc2c1 19973308 OGUFGEMSNCDCPP-QHCPKHFHSA-N 460.582 4.280 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008209 AJXVJUHIWCVOMJ-DEOSSOPVSA-N 498.576 4.311 0 40 JIAB Fc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2cccs2)CC1 20141903 FNMJDOCQENNOBA-QFIPXVFZSA-N 468.989 4.487 0 40 JIAB O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCCCO2 20267662 OGHVVYRHCGMGIU-UHFFFAOYSA-N 483.612 4.378 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1cccc(CN2CCOCC2)c1 20456744 NBACWYILDHDERY-UHFFFAOYSA-N 485.993 4.225 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)c1 20528577 WABMNHBDLQPNPH-XNTDXEJSSA-N 455.558 4.375 0 40 JIAB O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(S)nc2c1)N1CCC(N2CCCCC2)CC1 20644046 XMXOAGVFJWYQPD-UHFFFAOYSA-N 497.064 4.477 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3Cc3ccccc3)C2=O)cc1 21719697 RLTVLNAVWOKUKE-MUUNZHRXSA-N 471.557 4.168 0 40 JIAB CCOc1ccc(SCC(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1 22064708 RPRTYOBUUCSCGC-UHFFFAOYSA-N 463.606 4.311 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nc1 22120189 KWOPBWVRBOVIKQ-QGZVFWFLSA-N 457.621 4.235 0 40 JIAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1ccc(Cn2cncn2)cc1 22182371 NTDHNUMHJCQNIR-UHFFFAOYSA-N 455.396 4.443 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(F)ccc2F)cc1S(=O)(=O)Nc1ccc(F)cc1 22196259 FKRSMDIYMSJHSR-AWEZNQCLSA-N 492.475 4.397 0 40 JIAB O=C1C[C@H](C(F)(F)F)N(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc2N1 22277876 BWNVVSYJTOETCO-GOSISDBHSA-N 498.486 4.431 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1 22285402 YLMKJVYWBIQYRU-JOCHJYFZSA-N 456.589 4.213 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccc(SC)cc2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698289 VXACKGCNONUZOR-XMMPIXPASA-N 497.617 4.089 0 40 JIAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3ccccn3)C(=O)N2[C@H]1c1ccc(OC(C)C)c(OC)c1 22755189 AMOLBLQKYSFKCI-XEUQHKKESA-N 495.601 4.259 0 40 JIAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2ccccc2SCc2ccccc2)C1=O 23957115 AWHCCUXTOCCWDC-AREMUKBSSA-N 489.553 4.113 0 40 JIAB CCOc1ccc(CCNC(=O)C[S@](=O)CCCOc2ccc(Cl)cc2)cc1OCC 24829311 VTPLKXRCVBKKGR-HKBQPEDESA-N 468.015 4.014 0 40 JIAB Cc1cc(C)cc(O[C@H](C)C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)c1 28231655 QQYDPTMTPHLKJZ-SJORKVTESA-N 453.963 4.079 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 30751185 ZWNHURDCASBAIF-KRWDZBQOSA-N 485.433 4.202 0 40 JIAB COCCn1c(SCc2nc(-c3ccccc3)no2)nc2c(-c3ccccc3)cn(C)c2c1=O 33274003 GYQBXUKUTDRMCP-UHFFFAOYSA-N 473.558 4.391 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3cccs3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Br 33325453 GXPNJCPCBHLNRN-CQSZACIVSA-N 480.409 4.294 0 40 JIAB O=C(CN1CCN(c2ccc(O)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 36437850 RQOPPXUOKBVHDU-HXUWFJFHSA-N 452.605 4.015 0 40 JIAB O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 36893043 MHTVHCDRDIUEPU-UHFFFAOYSA-N 457.555 4.407 0 40 JIAB CSc1nc(-c2ccco2)nc(C)c1C(=O)OCC(=O)N(C)Cc1ccc(OC(F)F)cc1 40051678 PKDYBKUDYKLKHI-UHFFFAOYSA-N 477.489 4.184 0 40 JIAB COc1c2c(c(S(=O)(=O)NCC[C@H](c3ccc(Cl)cc3)C(C)C)c3c1OCO3)CCN(C)C2 40309912 JCGXLNCINKMAGL-SFHVURJKSA-N 495.041 4.173 0 40 JIAB biogenic O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 44884155 BCLCRQRTMFEKTO-QFIPXVFZSA-N 491.451 4.185 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 44885993 SSQOZAMWCKDLKW-YADARESESA-N 450.560 4.137 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 59475283 MTHDVGHQLJNDSN-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cccc32)[C@@]12C(=O)Nc1ccccc12 61999443 NEJVAUTZVCUWDT-SFYJVUIZSA-N 493.563 4.018 0 40 JIAB biogenic CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)N4CCN(c5ccccc5F)CC4)ccn3n2)cc1 67262356 UTEIYOPATYDCSU-UHFFFAOYSA-N 487.579 4.164 0 40 JIAB O=C(NCc1ccc(F)cc1)c1nnc(CN2CCC(c3nc4ccccc4o3)CC2)s1 71798368 XVEVNSZSDOOIAE-UHFFFAOYSA-N 451.527 4.128 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc2c1OCO2 96114699 LSUIFTBMFOTOST-RDPSFJRHSA-N 457.438 4.062 0 40 JIAB biogenic Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1C(=O)/C=C/c1cc(Br)ccc1F 96872997 FGLHRCDBMDQHHA-HDFUYHJRSA-N 497.368 4.104 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC)cc1 100820298 JVYVYXLFCYBFML-VHXPQNKSSA-N 475.636 4.283 0 40 JIAB COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102346773 VJJOROKROUTNLW-UGQVUOCMSA-N 470.330 4.325 0 40 JIAB CN(Cc1ccc(Br)cc1)C(=O)CCn1c(S)nc2cc(Cl)ccc2c1=O 102870233 UAWKCIPHNVZXQU-UHFFFAOYSA-N 466.788 4.150 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 103013328 RFOHBWLXJKQNSB-WGTRGBAJSA-N 489.934 4.019 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)c1OC 110498593 KJMJYGRAKOIFNA-NYPZGVBTSA-N 484.618 4.459 0 40 JIAB CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@H]3CC[C@H](C3=C(C)C)[C@H]2C1=O 169293673 ZOWFYCUQIGXTKQ-KRZFULPNSA-N 451.350 4.159 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)c(C)c1 222873559 SZHNAIOEXJFWDO-VWLOTQADSA-N 480.992 4.422 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 224410650 UUIYDJANCAKQHW-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224510630 BTJDTGUASYVIFL-OAQYLSRUSA-N 498.476 4.450 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)s1 225235927 DOKKYXBEEMNWHT-UHFFFAOYSA-N 480.612 4.398 0 40 JIAB Cc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)cc1 225528911 UEQVBWWKGSWZOJ-SFHVURJKSA-N 461.400 4.387 0 40 JIAB Cc1cc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)ccc1Br 225805608 KTKNRAWLSTXEFI-UHFFFAOYSA-N 461.328 4.221 0 40 JIAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(Oc2ccccc2)cc(N2CCCC2)n1 226014364 HYUJHAJZYMMSFN-UHFFFAOYSA-N 463.563 4.127 0 40 JIAB CCN(CC(=O)Nc1cccc(-c2csc(C)n2)c1)S(=O)(=O)c1ccc(OC)c(C)c1 226076863 ITKGHRPWPYVGTD-UHFFFAOYSA-N 459.593 4.085 0 40 JIAB O=C(C[C@@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCOCC1 257225598 FGXRYCMJBDDXLC-VWLOTQADSA-N 492.950 4.169 0 40 JIAB Cc1cc(C)n(-c2ccc(C(=O)N3CCCC[C@H]3c3nc(N)ncc3-c3ccc(F)cc3)cn2)n1 257237356 HGBWCCMIBRLNJB-QFIPXVFZSA-N 471.540 4.430 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCN3CCCCC3)CCOCC2)cc1 257258422 KTTXBWRRMRCJSL-UHFFFAOYSA-N 454.586 4.443 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)CN4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 257273000 NEVYPDYUKCLOPH-KJMMEZDOSA-N 496.007 4.264 0 40 JIAB Cn1cc(-c2ccc(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4F)C3)cn2)cn1 257302676 SDUZAOHUTLKZIF-SFHVURJKSA-N 458.497 4.223 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCCCC1 257317145 VIODQOVKZCZEJH-RUZDIDTESA-N 474.598 4.078 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCc1ccc(F)cc1)O2 260853346 XAIBUHOJWWNEDG-RUZDIDTESA-N 496.604 4.438 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1ccc(Cl)c(Cl)c1 408597529 XHBLNVRUMZSIPH-UHFFFAOYSA-N 494.400 4.217 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1 408616462 ZCEKBOJNNIAJDT-IBGZPJMESA-N 475.520 4.146 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@H](C)[C@H]2C1=O 408639672 GRVVGHWMPDAKLE-NHNJNSKLSA-N 492.959 4.309 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@H]2C1 408653648 ADYMONHIFPSGBE-JLSDUUJJSA-N 454.910 4.061 0 40 JIAB Cc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1 408661707 HCXXQOQQFKGGKM-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(OC)c1 408667846 TXMBOBVDNNVVDO-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)sc2c1CCCC2 408694686 LMKWHWOZUWXMIV-UHFFFAOYSA-N 478.636 4.297 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2cccc(C)c2)N[C@@H]1c1ccc(OC)cc1OC 408993220 VTVVIIKXRSHMBD-HSZRJFAPSA-N 483.590 4.222 0 40 JIAB Cc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055354 KYZMDGRSXLMGMN-WSBKAMHLSA-O 477.382 4.082 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 409116510 OAHOCIWGAJPVPP-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 409142269 XLLYUKYZBRBWOC-NSHDSACASA-N 450.866 4.161 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)c(Br)cc1OCc1cccc(F)c1 409174012 POIUUZVHVZRUKZ-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(Br)c1OCC 409208141 BGGRWXQVBUBCPL-CXUHLZMHSA-N 486.384 4.482 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3)C2)ccc1OCCCn1cc(C)cn1 585274702 MDMPFHMJBLPSBV-MHZLTWQESA-N 465.594 4.075 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1 588288770 UGYFHYIMJGOKAN-LPHOPBHVSA-N 463.409 4.406 0 40 JIAB CC(C)(C)CCN1CCCCCOc2ccc(C(=O)NC[C@H](O)CO)cc2Cc2cccc(c2)C1 643576096 WAITTYNNSVBOIO-SANMLTNESA-N 482.665 4.161 0 40 JIAB COc1ccc(CCNC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC 879956 BYKRBLYRQKWIHJ-HHHXNRCGSA-N 476.598 4.451 0 40 JIAB biogenic CCOC(=O)[C@H](C)Sc1nnc(CSc2nc(C)cc(C)n2)n1-c1ccc(OC)cc1 907117 KFTIBKFPTKPMMM-HNNXBMFYSA-N 459.597 4.019 0 40 JIAB Cc1nn(C(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc(Cl)cc1 955227 HBKMKVLYYDHYSD-UHFFFAOYSA-N 453.948 4.062 0 40 JIAB CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(OCc2ccccc2Cl)c(OC)c1 955820 LNDOYSCYUHMQEW-NRFANRHFSA-N 454.914 4.371 0 40 JIAB O=C(Nc1ccccc1-c1ccccc1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 1325259 MQUPSWVGADNGRQ-UHFFFAOYSA-N 478.570 4.164 0 40 JIAB Cc1c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 2103184 NOAJKRBLYPWHLX-QFIPXVFZSA-N 473.525 4.471 0 40 JIAB biogenic CCOc1cc(C(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(=O)N3)cc(OCC)c1OCC 2593392 WLHJPJXZWMJDGD-KRWDZBQOSA-N 499.955 4.312 0 40 JIAB COc1ccc(OC)c(Nc2nc3c(S(=O)(=O)c4ccc(F)cc4)nnn3c3ccccc23)c1 2692336 NAGKOAHOPZLLPY-UHFFFAOYSA-N 479.493 4.010 0 40 JIAB O=C(CN1C(=O)N(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc21)NCCC1=CCCCC1 2699228 VHZFUGREOHNXRC-UHFFFAOYSA-N 473.982 4.482 0 40 JIAB Cc1ccc(-n2c(Cc3cccc4ccccc34)nnc2S[C@H](C)C(=O)NC(N)=O)c(C)c1 3365413 JFGHDPNCXJADRQ-QGZVFWFLSA-N 459.575 4.304 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 3379496 JILOPVQEABIVPH-HNNXBMFYSA-N 488.013 4.451 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4[nH]c(C)c(C(C)=O)c4C)cc3C2=O)cc1 3400121 PCIWUQWZAULLJY-UHFFFAOYSA-N 488.496 4.073 0 40 JIAB O=C1NC(=O)c2c(N/C=C3\C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)c4ccccc43)cccc21 3416527 IYOSBUNTGKOKDX-PDGQHHTCSA-N 477.398 4.229 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccccc2c1=O 3533865 UOAKAYWGCNNKMW-UHFFFAOYSA-N 488.569 4.392 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 6148030 NAVHUKYSIINMBW-UHFFFAOYSA-N 494.642 4.260 0 40 JIAB COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 6297143 QFPQOIXKFWUXMB-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc(Nc2ccccc2)c2ccccc2n1)[C@H]1CCS(=O)(=O)C1 8720442 HYDHDZOIVPYCMN-HKUYNNGSSA-N 484.647 4.280 0 40 JIAB CCn1c(COc2ccc(=O)n(-c3ccccc3)n2)nnc1SCc1ccc(Cl)cc1 8873518 HCEAJHFCIMLZRL-UHFFFAOYSA-N 453.955 4.369 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 8904485 OOWNIUYOYJKYLG-UHFFFAOYSA-N 459.015 4.080 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2ccc(Br)cc2)c1 9097109 DTNGWBLOJGIHIB-UHFFFAOYSA-N 457.415 4.210 0 40 JIAB CC(C)C[C@H](C(=O)N1CCc2cc3c(cc2[C@@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O 9130498 GCFLLHCAKJAADK-HTAPYJJXSA-N 462.546 4.005 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(I)c(C)n2)cc(OCC)c1OCC 9192690 HIOYIDJGHWNGJN-UHFFFAOYSA-N 470.307 4.443 0 40 JIAB C[C@@H](c1nnc(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1-c1ccc(F)cc1)N(C)C 9208661 BVZYXFUSZQLGBM-INIZCTEOSA-N 467.570 4.131 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl 9224236 UQCYPXMCLTXXJK-UHFFFAOYSA-N 495.963 4.455 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)cc1C 9226229 UJPQCNHWMGWMNL-LJQANCHMSA-N 477.586 4.052 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Cl)c1OC 9259491 RGUYOFLQNDGMDZ-CXUHLZMHSA-N 450.875 4.171 0 40 JIAB CCOc1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1 9284258 NSOGQWPYBKBGCZ-UHFFFAOYSA-N 490.622 4.456 0 40 JIAB CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)cc1 9434306 URMOBSKCSWNFEY-UHFFFAOYSA-N 467.566 4.151 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)NC[C@@H]1COc2ccccc2O1 9546615 NSUACVNSRDKPQY-HXUWFJFHSA-N 476.533 4.122 0 40 JIAB Cc1ccc(C(=O)CSc2nnc(CCNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 9582763 CNXDAYHSSBQBSK-UHFFFAOYSA-N 463.390 4.378 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)c(OC)c1 9886184 MBHNLUOWVVSIGD-MKMNVTDBSA-N 498.557 4.174 0 40 JIAB Cc1cccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2)c1 9972871 TVCUMBKBFTVASD-FGZHOGPDSA-N 495.915 4.431 0 40 JIAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1nc(Cl)c(Cl)c(Cl)c1Cl 10021501 PTHKQHINLWCQCL-UHFFFAOYSA-N 463.148 4.201 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC1 12630868 UVDCBLIMHPEFBZ-XMMPIXPASA-N 479.602 4.063 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1C 12750142 HLSJIVAZZSDASU-QGZVFWFLSA-N 493.610 4.053 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12791917 BQWCHCXQHJEIDP-CYBMUJFWSA-N 456.992 4.087 0 40 JIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)Nc1ccc(I)cc1 12922278 NNLSLSVPUYPVHB-GOSISDBHSA-N 478.330 4.228 0 40 JIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)nn2)n1 13010182 RFRXLAGUODZMMF-UHFFFAOYSA-N 456.478 4.102 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13497123 PVQYRSSNTSBRSN-SANMLTNESA-N 477.609 4.259 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccc(C)cc1 13511726 QHLLCWZHELRVLM-UHFFFAOYSA-N 464.566 4.331 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 13525117 LFXCJOSOLIHWKT-GOSISDBHSA-N 482.505 4.401 0 40 JIAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4C[C@@H]5CC[C@H](C4)N5C)cc3n2)s1 13959818 RASUMYLYZWJACP-AGUYFDCRSA-N 463.529 4.394 0 40 JIAB Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 14274087 VEIQMYFSWUYRDV-UHFFFAOYSA-N 479.949 4.280 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3cccc(C)c3)cc2)c(OC)c1 14397712 MTIFAKPMACAWNN-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCNC(=O)CCC(=O)c3ccccc3)ccc21 16046618 UCQFGACKLQGBIB-UHFFFAOYSA-N 499.567 4.466 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)CCc4ccccc4)ccc32)cc1 16954414 XSGNEJYDTGXMIK-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011908 GCBDSAJEVKQACY-UHFFFAOYSA-N 465.851 4.494 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(NS(C)(=O)=O)ccc3Cl)cc2)c1 19934241 CPJLCANIVZZOLL-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB O=C(CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3)Nc1ccccn1 20100884 QSAFGPHTNILNLX-UHFFFAOYSA-N 492.630 4.081 0 40 JIAB O=C(O)[C@H](Cc1ccc(Br)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 20219895 RMPCFOVOKDOEQS-HOTGVXAUSA-N 468.756 4.164 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Cl)cc2)CC1 21578313 UMHWQUOXDKAPDV-UHFFFAOYSA-N 450.366 4.460 0 40 JIAB O=c1c2ccccc2nc(SCc2nc(-c3ccccc3Cl)no2)n1CCCN1CCOCC1 22373877 BBYHIXCNUOQZJL-UHFFFAOYSA-N 498.008 4.115 0 40 JIAB CN(C)C[C@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 22382509 VCCMCXWEICAZRW-IBGZPJMESA-N 454.924 4.389 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2ccccc2Cl)N2CCN(c3ccccc3F)CC2)c1=O 22697638 VTYWJSJEHPUKHP-RUZDIDTESA-N 485.987 4.213 0 40 JIAB CCc1cccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCC4)nc3c2=O)c1 23108870 VNNJAIBNJWGFDF-UHFFFAOYSA-N 465.604 4.383 0 40 JIAB O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1c(-c2ccc(F)cc2)nc2sccn12 23459726 SNPAMFWLLKWFCK-UHFFFAOYSA-N 456.886 4.219 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)O[C@H](C)C2 24317258 UVYGCPTXXPVWCF-OAHLLOKOSA-N 472.588 4.201 0 40 JIAB CN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)[C@@H]1CCc2ccccc21 24977084 SRUVAARHALQAJY-HSZRJFAPSA-N 476.042 4.463 0 40 JIAB NC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 25885319 ZFXCGJGHMBTALL-UHFFFAOYSA-N 462.890 4.023 0 40 JIAB COc1ccc(-c2nc(NC(=O)[C@H]3CC(=O)N(c4ccc(OC)c(OC)c4)C3)sc2C)cc1 28240859 NHQCKHPGDXMIBV-INIZCTEOSA-N 467.547 4.136 0 40 JIAB Cc1cccc(-c2nnc(-c3ccc(C(=O)N(C)Cc4nc5ccccc5c(=O)[nH]4)cc3)o2)c1 30869653 WATBJKMFAXDKRD-UHFFFAOYSA-N 451.486 4.221 0 40 JIAB O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1 32764609 BJQAFPAJKGUJEP-UHFFFAOYSA-N 479.458 4.383 0 40 JIAB COc1ccccc1N1CCN(C(=O)COc2ccc(-c3nc(-c4ccccc4)no3)cc2)CC1 33012595 MBBOJUCLSNPEFA-UHFFFAOYSA-N 470.529 4.140 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1cc(-c2nc(-c3ccc(C)cc3)no2)ccc1=O 33293120 GGWYYWOBUBEXJW-UHFFFAOYSA-N 450.882 4.174 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 34258763 ZDRCCBNQLIKVRB-KIHHCIJBSA-N 469.928 4.494 0 40 JIAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(C)c(C)c2)cc1 35372580 RCFPXPBKCBIRNH-UHFFFAOYSA-N 450.608 4.307 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)cc1)C(c1ccc(C)cc1)=N2 35372892 NLKXQXCQXZOLOD-UHFFFAOYSA-N 450.608 4.389 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4ccc(Cl)c(F)c4)no3)ccc2c(=O)n1Cc1ccc(F)cc1 38487741 YEIDAEXHUJFEQT-UHFFFAOYSA-N 466.831 4.387 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccccc2)cc1)NCc1ccccc1 44166207 NQMWARHCEDULME-UHFFFAOYSA-N 456.571 4.211 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccccc2)c1C 44946524 DKBANYYDAOZYPV-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O 45900330 JLEHRBNVQYEJHX-LBPRGKRZSA-N 491.495 4.319 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)NCc1ccc(F)cc1 57426116 VKEUIZQOKQNEDU-UHFFFAOYSA-N 457.527 4.193 0 40 JIAB COc1ccc(CC[C@@H]2CCCCN2C(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1OC 62613412 ZGRYAYYKBIPWMW-QFIPXVFZSA-N 488.650 4.360 0 40 JIAB COc1ccc(C(=O)Nc2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(C(=O)O)cc4)n3)cn2)cc1 67879649 ANXJEGYETZDNEY-QFIPXVFZSA-N 499.527 4.428 0 40 JIAB biogenic,in-vitro O=C1C[C@@H](N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 96287208 DNPKIZHYZNGQIO-WWKNUYBVSA-N 493.982 4.073 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102759698 DAYQNLSVLIETRN-ZFGGDYGUSA-N 494.931 4.417 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@H]1c1ccc2c(c1)OCO2 103828861 UBQRXCKUVYPYLO-NRFANRHFSA-N 487.965 4.278 0 40 JIAB CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 107657762 WVJOHXVETZQIDS-UHFFFAOYSA-N 481.622 4.133 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 113946200 XCRRPLOXOPMSHY-MWTRTKDXSA-N 486.977 4.182 0 40 JIAB CCc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@@]2(CN)NC(=O)OC(C)(C)C)cc1 218668936 GMTRVODRYXTSLQ-QTEQDKRBSA-N 465.015 4.064 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222544494 LHHSLNCEBCKKTB-INIZCTEOSA-N 499.416 4.138 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 222633284 IIEZLAZFXATHOX-DEOSSOPVSA-N 495.417 4.386 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 223270228 KHCGXJOAWMRBFL-MRXNPFEDSA-N 465.363 4.301 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223352806 CHSVBENSWLRDAF-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 223476218 VOTVLVIECMKRRW-UHFFFAOYSA-N 482.602 4.209 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1cccc2ccccc12)S(C)(=O)=O 223533232 BTRWXVMARKNRFF-KRWDZBQOSA-N 460.983 4.151 0 40 JIAB Cc1ccc(N(CC(=O)NCCOCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1C 223833313 IAUPNVMIXOYOLH-UHFFFAOYSA-N 487.021 4.485 0 40 JIAB CN(CC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1 225035245 BGQSVLDEEGPAQM-HXUWFJFHSA-N 462.999 4.303 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225533156 NKSAIIGXFSADFT-GFCCVEGCSA-N 475.767 4.281 0 40 JIAB CCOc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 225608053 LROUDHSUHVMLEM-UHFFFAOYSA-N 495.026 4.442 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21 225714820 GHGZUFJUQVUCAY-UHFFFAOYSA-N 485.553 4.174 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCSc3ccccc3)ccc2n1Cc1ccccc1 225739791 JOQCKTMSSFSECI-UHFFFAOYSA-N 456.614 4.182 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 225803401 PBYTUOXRWANRQG-CVVHJZTLSA-N 494.544 4.352 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)C(C)(C)NC(=O)Cc3ccccc3)CC2)n1 257255711 KIOCGVKFURTRKZ-UHFFFAOYSA-N 472.589 4.421 0 40 JIAB CC[C@H](NC(=O)[C@H](CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260761948 FHPZUIFDGCOVQH-PMACEKPBSA-N 483.030 4.478 0 40 JIAB Cc1cccc([C@@H](NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2)c1 260772520 YYQIDNYWABXERX-SBUREZEXSA-N 458.530 4.334 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408651436 CJMKPNUTFZKYNV-YTQUADARSA-N 480.948 4.287 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1 408670458 QCDHTTNFLLDMCK-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 408679495 MKWZPPOCNIHBSC-JOCHJYFZSA-N 470.547 4.301 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 408701105 RMEZLUOGWVSJIG-UHFFFAOYSA-N 464.971 4.108 0 40 JIAB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4)c(=O)n32)cc1 408846768 RVEZXEAZKDTCQZ-MBXGISOLSA-N 495.604 4.273 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O 409016834 VXZZZYWEUYINIX-VRCTWVPOSA-N 478.526 4.376 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 409139089 MFYKDKSYDHBJIV-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 409410532 NRGOPAUKDGCECC-UHFFFAOYSA-N 465.575 4.496 0 40 JIAB O=C(N[C@@H]1CCCN(c2ncccn2)C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 522987477 NMCOZUNELAADTB-TWFMJERGSA-N 483.616 4.188 0 40 JIAB CC(C)c1ccc(N2C(=O)N[C@@H](CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)C2=O)cc1 524731592 DCHHAFMRACMMJM-HXFMQQRSSA-N 490.648 4.047 0 40 JIAB biogenic COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccccc6)coc5c43)cc2c1 604404567 DOKZEGWTHILGKH-QGZVFWFLSA-N 481.460 4.457 0 40 JIAB biogenic Cc1c(C(=O)N2C[C@H]3CC[C@H]2[C@H]2CN(Cc4ccccc4)C[C@H]32)nnn1-c1cccc2cccnc12 656419883 RIYOOVFXQYEHBJ-NGSHPTGOSA-N 478.600 4.107 0 40 JIAB Cc1c(Cl)cccc1C(=O)N1CCO[C@]2(C1)C(=O)N(Cc1cccnc1)C[C@@H]2c1ccccc1 1565556133 NYHKNJXANQJHQM-KCWPFWIISA-N 475.976 4.081 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1 909001 LPPDQGOAXJGLMK-SANMLTNESA-N 478.556 4.032 0 40 JIAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2396286 ZEPCXFIRUFCHHC-UHFFFAOYSA-N 452.470 4.301 0 40 JIAB COc1ccc(CN2CN(S(=O)(=O)c3ccc(Cl)cc3)c3nc4ccccc4nc32)cc1 2404481 HHFQUTKHAWROCZ-UHFFFAOYSA-N 466.950 4.465 0 40 JIAB CCCCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2cc(S(N)(=O)=O)ccc21 6153411 SFSSYERNJBIXBO-UHFFFAOYSA-N 477.999 4.480 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6193180 JWLUOQJKWPBOTB-UHFFFAOYSA-N 498.624 4.005 0 40 JIAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 8574709 PLLKZRGECAZNHK-SANMLTNESA-N 471.513 4.293 0 40 JIAB C[C@@H](Oc1ccc(Br)cc1Br)C(=O)c1ccc(NS(C)(=O)=O)cc1 8746769 JSJWNJWAMWVTIW-SNVBAGLBSA-N 477.174 4.233 0 40 JIAB O=C(c1cccc(S(=O)(=O)NCc2ccco2)c1)N1CCC[C@@H]1c1nc2ccccc2s1 8776056 JNIMXMFACGVCID-HXUWFJFHSA-N 467.572 4.345 0 40 JIAB CC[C@@H](C)N(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 8825124 MLIYPFIKCNHLIR-WIYYLYMNSA-N 494.613 4.181 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)C(c2ccccc2)c2ccccc2)C[S@@](=O)C3)cc1 8919730 WEFKPRWLJUJUTF-XIFFEERXSA-N 457.555 4.414 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCN(c2ccccc2)CC1 8997544 KUKWAEYSCZFQBS-UHFFFAOYSA-N 499.409 4.258 0 40 JIAB CCn1c(SCCCC(=O)c2ccc(Br)cc2)nc2cc(S(N)(=O)=O)ccc21 9058208 XQMGXALLCULBSU-UHFFFAOYSA-N 482.425 4.221 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4ccc(Cl)cc4)cc3C2)cc1 9203359 YWTZLRKEJDAIIS-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cc(Cl)ccc1Cl 9225961 JVVOWMLDTMZOCA-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)cc1 9291821 FFGPKQYCWDKMLY-XZOQPEGZSA-N 471.904 4.326 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303538 BYPHJRYCIBOSCT-CYBMUJFWSA-N 479.031 4.325 0 40 JIAB COc1ccc(OC)c([C@@H]2Oc3ccc(C)cc3C3=C2[C@@H](c2cccnc2)N2N=CNC2=N3)c1 9309731 CEINMHJTTIMYIJ-RPBOFIJWSA-N 453.502 4.211 0 40 JIAB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCC2 9427110 YPOADNBFILIOQN-UHFFFAOYSA-N 458.392 4.168 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9477929 FHJWZRFMSPIFLN-DTQAZKPQSA-N 478.618 4.109 0 40 JIAB Cc1ccc(Cn2ncc3c(C(=O)N4CCN(c5cc(C)nc(C(C)C)n5)CC4)cc(C)nc32)cc1 9586133 ISDLCJQCIMTXOP-UHFFFAOYSA-N 483.620 4.281 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615046 XUUNSDVJCGQJFK-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl)NCc1ccco1 9615282 IFGNFEVFSKRDTC-UHFFFAOYSA-N 455.319 4.082 0 40 JIAB COc1ccc(NC(=O)CCCCn2c(=O)c3ccccc3n(Cc3ccccc3F)c2=O)cc1 9616922 QJECHOOCAJAFTJ-UHFFFAOYSA-N 475.520 4.168 0 40 JIAB CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3Cl)c2=O)CC1 9725975 QYVDUEAGMMJCKI-UHFFFAOYSA-N 492.016 4.397 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-n1cccc1)Nc1ccc(OC(F)F)cc1 9737895 KVAAOKSZEPYMBK-UHFFFAOYSA-N 455.490 4.314 0 40 JIAB CCOCCCNC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccccn1 9834988 DYLOCWDUJHAGHB-AREMUKBSSA-N 489.572 4.045 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c3ccccc32)c1 9857107 YYVDNSIRQBIDGK-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nc(SC)ns2)nc1-c1ccccc1 10060483 YYIDCHQLMGZCQG-UHFFFAOYSA-N 452.608 4.291 0 40 JIAB CCOc1cc(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)cc(OCC)c1OCC 10109486 PFSBECHBMLUXMX-UHFFFAOYSA-N 450.482 4.262 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10363743 PBAWXXXPYYUCJD-UHFFFAOYSA-N 451.548 4.268 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccccc2)c1 10440896 QGHRBYCIUCPNRS-UHFFFAOYSA-N 466.559 4.260 0 40 JIAB O=C(NCC1(c2ccccc2)CCC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 11176884 INZSMBYNISQXJS-UHFFFAOYSA-N 480.552 4.344 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 11393938 PWKBEKBLBJTBBH-RXVVDRJESA-N 490.695 4.221 0 40 JIAB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cccc(N4CCCC4=O)c3)c2C1 11520962 WIDWXRVYCFPXHU-QGZVFWFLSA-N 457.530 4.282 0 40 JIAB Cc1nc(-c2c(Cl)cccc2Cl)sc1C(=O)NCc1ccc(S(N)(=O)=O)cc1 12389316 UAXKWBXSBYWMOS-UHFFFAOYSA-N 456.376 4.003 0 40 JIAB CCOC(=O)c1cc(NC(=O)COC(=O)CCCc2nc3ccccc3s2)cc(C(=O)OCC)c1 12563732 GPBUMSAJZMVAEU-UHFFFAOYSA-N 498.557 4.154 0 40 JIAB CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccn3)c(-c3ccccn3)n2)cc1C 13566531 QWGNBFQWQSIOIP-UHFFFAOYSA-N 456.531 4.237 0 40 JIAB CC[C@H](NC(=O)CSc1nc(C)c(C)c(C)c1C(N)=O)c1ccc(Br)cc1 14200771 USUGUWAOLIUSFV-INIZCTEOSA-N 450.402 4.228 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(N)s2)[C@@H]1c1ccc(OC)c(OC)c1 14608121 MAPQLLCEXABUEX-HXUWFJFHSA-N 496.618 4.356 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903194 DFUYMMRINFXVJU-KNQAVFIVSA-N 459.521 4.444 0 40 JIAB O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc(Br)o1 17191232 UZQIZTFLGKFJCW-UHFFFAOYSA-N 461.337 4.436 0 40 JIAB COC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1 18031694 AKSBUIYBTCXUBN-ZRBLBEILSA-N 476.916 4.173 0 40 JIAB CCOc1cc(/C=C(\Cl)c2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)ccc1OC 18064527 AWWOHUGVQJCYPY-ATVHPVEESA-N 463.987 4.451 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1OCC 20493396 XEPJCIKVCWBAAG-GOSISDBHSA-N 492.613 4.042 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)o2)c(OC)c1 21571523 WUZFGFCUXYUFOD-UHFFFAOYSA-N 497.314 4.089 0 40 JIAB Cc1cccc(-c2noc(-c3cn(CC(=O)NCc4ccccc4)c4nc(C)ccc4c3=O)n2)c1 21655240 CUOCYSAUXFNMBR-UHFFFAOYSA-N 465.513 4.047 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1 21935855 IBQLAOBSHXKTRZ-WOJBJXKFSA-N 450.564 4.460 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)c(OC)cc3N(C)S(C)(=O)=O)ccc21 22251413 DGNPRPBFGPDPRE-UHFFFAOYSA-N 481.574 4.480 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 22516079 MKMFKKJURQRVAA-HXUWFJFHSA-N 450.626 4.061 0 40 JIAB O=C(c1ccccc1)c1ccc(OCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 22885501 RPGQMTGDRWOGOE-UHFFFAOYSA-N 469.463 4.059 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22918681 BXKABRMRMPZDPJ-WJOKGBTCSA-N 494.639 4.307 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 22919245 JXNJUHGMQTXPSL-UHFFFAOYSA-N 487.629 4.025 0 40 JIAB C[C@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24132357 UNLNJHVJSJEONV-IBGZPJMESA-N 463.528 4.017 0 40 JIAB COc1ccccc1[C@H]1[C@H](C(=O)Nc2ccc(-n3nccn3)nc2)CCC(=O)N1c1ccc(C)cc1 24979312 IKYZFBFMUCGUPC-GJZUVCINSA-N 482.544 4.102 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 30851630 OSGNKDOSMVMYNX-MRXNPFEDSA-N 474.966 4.347 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3ccon3)nn1-c1ccc(F)c(Cl)c1)C2 32095501 HRQZZOUKMWZOOP-UHFFFAOYSA-N 454.845 4.494 0 40 JIAB O=C(NCCCOC(=O)c1ccc(Br)cc1F)c1ccc(Br)cc1F 32912499 VMDWDHSRKWOGAT-UHFFFAOYSA-N 477.099 4.467 0 40 JIAB O=C(Nc1cccc(-n2cnnn2)c1)c1cccnc1Sc1ccc(Br)cc1 32978568 INRXPMGEAWVADZ-UHFFFAOYSA-N 453.325 4.223 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(CC(=O)O)cc2)C(=O)N[C@@H]1c1cccc(Br)c1 40152339 ADISSAPQFOJWQU-HXUWFJFHSA-N 473.323 4.184 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 44902368 LZSXIKIUYOOKMU-CPJSRVTESA-N 466.603 4.454 0 40 JIAB COc1ccc(CCNC(=O)CC/C(C)=C/Cc2c(OC)c(C)c3c(c2OC)C(=O)OC3)cc1OC 62001719 NQALDGCRQHWTPS-REZTVBANSA-N 497.588 4.328 0 40 JIAB biogenic Cn1c([C@H]2CCCN2C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)nc2ccccc21 62628300 ROBBXYFEMVRVPX-HSZRJFAPSA-N 478.549 4.491 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)c(N(Cc2ccccc2C)C(C)=O)nc2ccccc21 64791309 ZFHYLWXDGYZDBA-UHFFFAOYSA-N 468.557 4.459 0 40 JIAB COC(=O)Cn1c2c(sc1=O)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)N2c1ccc(F)cc1 66089738 SAMGOJYBTACLAX-LJQANCHMSA-N 470.522 4.209 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cc(OC)cc(OC)c2)c2sccc23)cc1 67240993 DKVGSOVWNDRYPY-UHFFFAOYSA-N 495.586 4.495 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@H]31 100901977 JHNDDECNWMYHER-GOKFXCSCSA-N 496.013 4.163 0 40 JIAB O=C(c1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2c(=O)n3c(nc2[nH]c1=O)CCC3 101735662 MRHXBCFCXGBTLV-UHFFFAOYSA-N 452.297 4.236 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(C)cc2)cc1OC 113934059 ZSEKDMJNSVODPK-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 223265626 GBRWUHXYMRSRPL-JOCHJYFZSA-N 452.595 4.421 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223492874 WIILVRCICUPANS-LJQANCHMSA-N 473.573 4.142 0 40 JIAB CC(C)Oc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 223555840 QJIREPKPPREQPD-UHFFFAOYSA-N 480.999 4.050 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223744810 IGEZGEXIMNGPKQ-XZOQPEGZSA-N 479.558 4.054 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cccc(C)c2C)cc1 223771085 LUVXINOJYWVXEN-UHFFFAOYSA-N 466.603 4.140 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 224160400 FOZCTLGNMXBERK-LJQANCHMSA-N 468.978 4.444 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224177589 WKQYTQGFKWBNKQ-SFHVURJKSA-N 489.421 4.050 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1C 224211780 WJXNVVFOHPRJHK-SFHVURJKSA-N 499.460 4.347 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224302377 ZMMOKMZECLZJOO-OAQYLSRUSA-N 467.031 4.377 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224798947 MFONGGSOWGIYLG-UHFFFAOYSA-N 470.566 4.429 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 224894398 UDYVAXCBLZSVOY-DEOSSOPVSA-N 487.600 4.388 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1 225535264 CCDLSSLEDDJVQK-AUSIDOKSSA-N 462.587 4.139 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccccc1C 225619486 GLEVHOJNQDDXDZ-HSZRJFAPSA-N 450.966 4.413 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(OC2CCCC2)cc1)c1ccc(F)c(F)c1 225735181 QFEPRMUGOXJZOK-UHFFFAOYSA-N 452.523 4.471 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)s1)c1ccccc1 225772606 PJKDJCPZSFTQIN-GOSISDBHSA-N 484.603 4.295 0 40 JIAB O=C1CCCC(=O)N1CCC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257260292 LCEVLUUHQONJOB-OAQYLSRUSA-N 473.495 4.284 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccn3nccc13)C2 257270291 MTOKBYQKSZOYIM-SFTDATJTSA-N 457.534 4.231 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)O)c(CN2CCC3(CC2)CC(=O)NC[C@H]3c2ccc(F)cc2)c1 257281254 OOIDTZVXKIVDMD-QHCPKHFHSA-N 482.596 4.473 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 260839126 IPRMUINNMDAPAH-HOTGVXAUSA-N 485.433 4.421 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)c1 408554392 RUZOZKBLLCIDLF-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408647432 JGKKNJZNDSOSQS-HDICACEKSA-N 489.355 4.417 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408656223 HMLPCMGEKOBGDS-TYFWRSTJSA-N 488.584 4.496 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc1 408660560 ARQJCDJHAUTAOF-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)cc2)cc1 408663180 GVLLYOOYVHUQKR-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408667903 SBMIRHVUPKAWPA-UHFFFAOYSA-N 452.429 4.395 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 408704276 ZQMVIXBOFBQCNZ-UHFFFAOYSA-N 478.014 4.297 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)c(C)c1 408706397 MAVQQBBDGRAXRJ-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(I)cc1 409333479 HNXPCCYJXGFJHX-SFHVURJKSA-N 496.345 4.340 0 40 JIAB CCCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc21 409351884 BKMDEWMGCKBUEB-ULJHMMPZSA-N 488.613 4.436 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1C 409411771 ZQLZYBXMNGWVOB-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1)c1ccc(F)cc1 503052593 RNBSZSZCPSWWOL-UHFFFAOYSA-N 484.531 4.086 0 40 JIAB Cc1cc(COc2ccc(C(=O)NCCN3CCc4sccc4C3)cc2Br)on1 520064164 NEZXLVNUXDQLGK-UHFFFAOYSA-N 476.396 4.174 0 40 JIAB O=C(c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)N1CCC[C@H](N2CCNC2=O)C1 523037812 SCGSEEVRNYXKAX-STIKNRRDSA-N 496.567 4.080 0 40 JIAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCn1cccn1 585271197 LIZNONCEBAVLAM-UHFFFAOYSA-N 471.985 4.030 0 40 JIAB Cc1nccn1CCOc1cccc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)c1 585273093 QRKPPVKIIQJMCM-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1OCCn1cccn1 585273315 ZMPZUUCOXJMSNZ-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB CCN1CCCCN(S(=O)(=O)c2ccccc2F)[C@@H](C(C)C)COc2ccccc2C1=O 643567190 VOGISARRDLBRAF-OAQYLSRUSA-N 462.587 4.176 0 40 JIAB CCN1CCCCCCN(C(=O)c2ccc(N)nc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582177 NTEPWMABHAPROM-VWNXMTODSA-N 464.610 4.532 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2nc(-c3ccc4c(c3)CCC4)c(C)s2)c1 1620494389 GYQXKFKIYBUVBK-UHFFFAOYSA-N 455.605 4.141 0 40 JIAB COc1ccc2c(c1)OCCN(Cc1ccccc1)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985493 LONFXXXLBPZUID-JWQCQUIFSA-N 452.595 4.380 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)c1 687425 RBYHIQCFXFEFON-GOSISDBHSA-N 451.596 4.271 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccco1)C(=S)Nc1ccc(F)cc1)OCCO3 891078 PULOGJOCUHTJMW-UHFFFAOYSA-N 465.506 4.431 0 40 JIAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccc(Br)cc2)cc1 953708 FPSPNNCKALEKTN-HSZRJFAPSA-N 499.430 4.190 0 40 JIAB biogenic,in-vitro CCCc1cc(=O)n2c(C(=O)Nc3ccccc3OC)c(C(=O)Nc3ccc(F)cc3)sc2n1 1320851 FLDJSHYBVUQNBH-UHFFFAOYSA-N 480.521 4.361 0 40 JIAB COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccccc4Br)CC3)n2)c1 1349848 RLUAISIGCQJSTG-UHFFFAOYSA-N 487.423 4.342 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 1377140 LCBNEKFAWMNXCN-AWEZNQCLSA-N 477.055 4.289 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccccc4I)cc3n2)cc1 1408948 BKUGXSZNSQJJGI-UHFFFAOYSA-N 470.270 4.286 0 40 JIAB CCc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 1773479 GEMGMAKNRPWMQE-UHFFFAOYSA-N 468.579 4.254 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O 2420354 WAULIXDLNQISCW-BIWBSIMWSA-N 480.589 4.341 0 40 JIAB COc1cc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NC(C)(C)C)c3N2)cc(OC)c1OC 2474696 GGZJISYDOPYXLL-CZUORRHYSA-N 456.465 4.098 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C1 2723580 CZRSVKKOYXNKGU-CHWSQXEVSA-N 480.999 4.370 0 40 JIAB Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCCCC3 2778772 YEKFYWOGWXMFEE-GFCCVEGCSA-N 467.517 4.280 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3cc(Cl)ccc3c2=O)cc1 3291683 FOSSYUNGHQKFAQ-UHFFFAOYSA-N 493.972 4.485 0 40 JIAB Cc1ccc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cc1NC(=O)c1ccco1 3337085 RBNNKTLADNWLKY-FQEVSTJZSA-N 464.518 4.477 0 40 JIAB CO[C@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1 4758310 WEEZXTYSZCCMIM-PKLSKMGNSA-N 463.574 4.073 0 40 JIAB C[C@H]1[C@H](c2ccccc2)OCCN1C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 4774101 SBSLEILIJQINBR-PGRDOPGGSA-N 459.637 4.020 0 40 JIAB O=C(OC[C@@H](O)[C@H](O)[C@@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 4900557 RCGWQIOZNPGMCK-TZRRMPRUSA-N 484.639 4.119 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)cc1 8745420 HEFQGYTVCMWFGS-XMMPIXPASA-N 455.514 4.056 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)C1 8896170 UYCKRJNXEHALTB-HMFYCAOWSA-N 494.057 4.167 0 40 JIAB COc1ccc(C)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@@H]1NC(=O)c1ccccc1 9223700 MHYCFSCCMGFHLF-JWQCQUIFSA-N 466.541 4.380 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2ccc(C)cc2)cc1 9245700 YBBQJTASZIZDJZ-XMMPIXPASA-N 484.585 4.449 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4ccc(C(=O)O)c(Cl)c4)o3)C2=O)c1 9263309 GKUIFHDOKNWCNZ-YBFXNURJSA-N 479.876 4.138 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(Br)cc1 9306251 ZCNDGDCAMQMBIU-UHFFFAOYSA-N 491.386 4.147 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN[C@@H](c2ccccc2)C(C)C)c1 9314823 QIVLVJYORKERAN-JOCHJYFZSA-N 452.020 4.296 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12 9381442 GAOCIEXFLYUCDR-UHFFFAOYSA-N 477.542 4.122 0 40 JIAB COC(=O)c1cccc(OC[C@@H](O)CNC[C@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1 9396643 VJXRGCWSYCDXAG-SQJMNOBHSA-N 474.557 4.125 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1 9445132 FDRYPCFUVQZUPN-UHFFFAOYSA-N 453.633 4.446 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSCCOc2c(C)cccc2C)c1 9449476 ZBUNXVOCHULEIQ-UHFFFAOYSA-N 464.653 4.393 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 9465828 FXZYRTOCOMORBX-XMMPIXPASA-N 471.509 4.239 0 40 JIAB COc1ccc(CCN(C)C(=O)Cn2cnc3scc(-c4ccc(C)cc4)c3c2=O)cc1OC 9497404 JBWBZVXJGZSTCW-UHFFFAOYSA-N 477.586 4.152 0 40 JIAB Cc1cc(C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)c(C)n1C[C@@H]1CCCO1 9508867 JAGJAPPFVDFZBP-FQEVSTJZSA-N 474.554 4.090 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9510512 DDCUMHNWILWQEM-UHFFFAOYSA-N 460.350 4.087 0 40 JIAB CSc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)cc2s1 9599515 NVNIQGRBSXQVRJ-MRXNPFEDSA-N 477.633 4.070 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1cc(Cl)ccc1Cl 9665927 HJOACTAFAWFDBB-UHFFFAOYSA-N 490.320 4.166 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)c1 9788119 QJBYDEQRBCZHAX-OAQYLSRUSA-N 487.480 4.422 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10335899 ZZIIXKZOGYJZKL-OAHLLOKOSA-N 482.986 4.099 0 40 JIAB O=C(Nc1ccccc1Sc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 10373177 JDHJYNOHRHLOJA-UHFFFAOYSA-N 454.573 4.111 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2c(C(=O)OCC)oc3ccccc23)cc1 12140111 VLZZMQMDFVCINJ-UHFFFAOYSA-N 458.536 4.282 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)c(=O)[nH]c2c1C 12711288 PYHODRSSOIBNIG-VOIUYBSRSA-N 460.557 4.140 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)NCC3(N4CCOCC4)CCCCC3)o2)cc1 12812902 CTXGMXVNAPYSAP-UHFFFAOYSA-N 472.655 4.278 0 40 JIAB COc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1 12882266 YXUMEURRJQTZLX-AZGAKELHSA-N 451.526 4.005 0 40 JIAB biogenic CCc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC[C@@H](C)C3 13499800 JBCRKEMUZYSJTP-OAHLLOKOSA-N 465.648 4.477 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1C 13670261 UYNACDCFZKZLLM-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(F)cc2)cc1 13673147 VKAAHHKBBGTZST-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)ccc1NS(=O)(=O)c1ccccc1 13678281 SHLQKCWUSKXDOF-UHFFFAOYSA-N 463.559 4.284 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1 13679102 IEIRZSMPDFLEBT-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686281 QFIXMKWTWDNNRA-MGPUTAFESA-N 466.003 4.052 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(C)C(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O 13895597 KTOKAWAMJWNMKW-DVECYGJZSA-N 469.541 4.126 0 40 JIAB COc1ccc([C@H]2[C@@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 13941614 MLAJUFHXEJLAMC-NTZHMZQUSA-O 456.566 4.143 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1OC 14070570 AEEQVRYTYRVNEE-UHFFFAOYSA-N 489.532 4.299 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 15744231 QNZBQFAJKOVTSS-WTDSWWLTSA-N 458.442 4.146 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3cc(Br)ccc3OC(F)F)n3nnnc3N2)cc1 15866265 GXGXQRYBXMQTJO-GJZGRUSLSA-N 452.259 4.192 0 40 JIAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC1CCC(C(=O)NCc2ccco2)CC1 16020563 QMPNFDQMWJQUQE-ZSHKSDETSA-N 495.620 4.180 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 16044443 PZLDUOGSLGVEDX-UHFFFAOYSA-N 482.587 4.112 0 40 JIAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](NC(=O)OCc3ccccc3)C(C)C)cccc12 16681885 WEGRXPISUGRGNG-HSZRJFAPSA-N 483.590 4.028 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCc4sccc4[C@H]3c3ccccc3)CC2)cc1 16963771 DHNAXGZVEGDHPQ-RUZDIDTESA-N 496.654 4.332 0 40 JIAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(=O)[nH]c2c1 19569257 RMGWWROGPKJHGX-UHFFFAOYSA-N 466.557 4.040 0 40 JIAB CCc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(=O)n1Cc1ccccc1 19707157 JWUHBKKCSOZCNO-UHFFFAOYSA-N 490.629 4.305 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCc3ccccc3C2)cc1 19941518 IDZGFEIDVKWKOB-MHZLTWQESA-N 492.583 4.028 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(SC)c1 20007198 YUJSGYGTTGIYFD-NRFANRHFSA-N 470.616 4.254 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)Cc2ccccc2)cc1C 20013830 WTIXEHPTARKMGK-VWLOTQADSA-N 478.614 4.388 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)CC1 20021415 YGTNQUXAXRRVKC-UHFFFAOYSA-N 474.476 4.283 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 20457413 ATMMDLQQBXYHOF-JXFKEZNVSA-N 483.030 4.415 0 40 JIAB O=c1cc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(O)c(-c3ccccc3)cc2o1 20478854 HUIZNWVPWRJRDL-UHFFFAOYSA-N 470.525 4.212 0 40 JIAB biogenic CCOC(=O)Cc1csc(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 21450355 NJPMQCQKLLYHMY-LBPRGKRZSA-N 482.649 4.485 0 40 JIAB CCOc1ccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2)S(C)(=O)=O)cc1 22253515 JUFBYCJJYDJBMC-UHFFFAOYSA-N 484.574 4.321 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)cs2)cc1 22303081 PMHOPRZACLZPII-GJZGRUSLSA-N 458.609 4.066 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22428995 WIFYENSKFGYEHA-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 22515051 ASRHQWZYESHAKF-UHFFFAOYSA-N 474.966 4.396 0 40 JIAB CCOc1ccc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCC4(CC3)OCCO4)c2c1 22574106 OCFCNDZIKOYLJX-UHFFFAOYSA-N 482.602 4.426 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)S5)CC3)cs2)cc1 23024866 JRVYSAOYKDQFRW-MRXNPFEDSA-N 494.642 4.209 0 40 JIAB COc1ccccc1Nc1nnc(SCC(=O)N2CCN(Cc3cccc(C)c3)CC2)s1 23175280 YSIKWKBVBPRWBQ-UHFFFAOYSA-N 469.636 4.035 0 40 JIAB C[C@@H](CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccc(Cl)cc21 23477085 CSJGNRAVTRAKFB-IBGZPJMESA-N 462.059 4.205 0 40 JIAB C[C@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1cc(Cl)ccc1Cl 23717349 LMYXIISLWNIWMG-LWFWJFDYSA-N 498.407 4.391 0 40 JIAB CN(C)C(=O)COc1ccccc1C(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 25846154 PUTLTOVKNXZHRZ-UHFFFAOYSA-N 457.983 4.437 0 40 JIAB CCCCOc1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Br 27824842 DDRAGKRFPDTIDT-UHFFFAOYSA-N 453.402 4.139 0 40 JIAB Cc1c(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)sc2ncn(C)c(=O)c12 30181318 XHXRFKDQBCIVGQ-UHFFFAOYSA-N 482.606 4.129 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCN(Cc2ccccc2)CC1 30865798 UHMAPQPUWPJMHJ-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB COc1ccc(C2=CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)CC2)cc1 32936787 USEQNQNOWDJJKW-UHFFFAOYSA-N 462.619 4.315 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@@H]3CCCN4CCCC[C@@H]34)C(C)=O)CCCCC2)cc(OC)c1 33435679 WREUVRAFUVFBKL-OFVILXPXSA-N 471.642 4.458 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 33556286 LRKCBCABYUEFBE-CQSZACIVSA-N 488.411 4.108 0 40 JIAB COc1cc(CN2C(=O)[C@H](Oc3ccc(F)cc3)[C@H]2c2ccc3c(c2)CCO3)cc(OC)c1OC 40157695 FVPCRXNUQBRKRL-AOYPEHQESA-N 479.504 4.318 0 40 JIAB CCc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(Cl)cc1 40395935 AVZPTSMLDFJCEV-UHFFFAOYSA-N 479.327 4.359 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc1 41077192 ZEPVHTSBDNHCSL-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4ccc(Cl)cc4)c3)cc(=O)n2o1 41089550 IXXNXQARSJHKQZ-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB CCOc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)n1 48987491 YDCQMILXNHHEOQ-UHFFFAOYSA-N 494.960 4.423 0 40 JIAB Cc1nc(-c2ccc(C(F)(F)F)cc2)n(CC(=O)Nc2cc(F)ccc2Cl)c(=O)c1CCO 67301396 USKQEMJDKPZJAK-UHFFFAOYSA-N 483.849 4.204 0 40 JIAB COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCCC(=O)O)C=C3C)nc2c1 72321024 HCFODIGBUSFTLI-UFYCRDLUSA-N 469.582 4.118 0 40 JIAB biogenic,in-vitro COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3OC)C2)c(OC)c1 95945127 WAHLESZNXJIRCI-QFIPXVFZSA-N 452.532 4.252 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(OC)c3OC)C2)c(OC)c1 95945284 ZXPULRGJBCWGHU-QFIPXVFZSA-N 482.558 4.261 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(O)c2)cc1 96114057 DRRVYJQATQILMF-XUZZJYLKSA-N 459.454 4.047 0 40 JIAB biogenic CCc1ccc(-c2nc(C(=O)N3CCN([C@@H](C(=O)OC)c4ccc(F)cc4)CC3)cs2)cc1 96936857 RJJYJPQGQVRTPN-JOCHJYFZSA-N 467.566 4.184 0 40 JIAB COc1ccccc1OCCN1C[C@@H](CCOc2cccc3[nH]c4ccccc4c23)OCC1=O 96939439 VANQAPUAZCJPGY-LJQANCHMSA-N 460.530 4.405 0 40 JIAB O=C(O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)cc1 100195640 VCXGVYWIXAQPOL-YTQSOXLISA-N 476.558 4.272 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1 139084117 DBZBSOANQXGSLC-UHFFFAOYSA-N 468.550 4.279 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 222617543 KQJHUXZDLPZQGT-NZQKXSOJSA-N 452.595 4.155 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccc1 223524386 VIHMAONMPGEXGD-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O 223681170 WJOZJJZAKCBKLI-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCCOc3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1 223996870 HXCPOZOMEQDARU-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCc3ccc(Cl)cc3)Oc3ccc(C)cc32)cc1 224504035 SKEMVQRXYXXZKV-DEOSSOPVSA-N 485.005 4.272 0 40 JIAB CN(c1ccccc1C(=O)NCc1ccccc1CN1CCCC1)S(=O)(=O)c1ccccc1 224771166 HRDTXLVFLVDPLX-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224913899 YDTCNOARFUPUOS-AREMUKBSSA-N 478.614 4.393 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)s1 225543642 NKADDCMRSGXALV-UHFFFAOYSA-N 488.966 4.117 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCO2 225569821 GJKBEBZXWLPRPF-XMMPIXPASA-N 458.558 4.042 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(C)c(Cl)c1 225630300 GNFLTQQZIQGKAM-UHFFFAOYSA-N 450.988 4.403 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)N(C)Cc3nc(-c4ccccc4Cl)no3)ccc21 225719656 HCWHDBJUFFIGCY-UHFFFAOYSA-N 478.983 4.168 0 40 JIAB O=C(NCCc1ccccc1)[C@H]1CN(C(=O)c2conc2-c2ccccc2)c2ccccc2O1 225869865 UYAJHLDHZXQSNI-XMMPIXPASA-N 453.498 4.108 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCCc2cccc(OC(C)C)c2)S(C)(=O)=O)c1 225882759 ZJMUQPNPFGHUHI-UHFFFAOYSA-N 460.640 4.386 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCCC3)n2)cc1 225931968 YHCLWTOUWIPFBB-UHFFFAOYSA-N 481.651 4.293 0 40 JIAB CNc1nc(-c2ccc(OC)c(NC(=O)CCc3ccc(S(=O)(=O)NC(C)C)cc3)c2)cs1 226052075 HFFGGNJUFMGCGM-UHFFFAOYSA-N 488.635 4.118 0 40 JIAB COc1ccccc1[C@@H]1CN(Cc2cccc(Oc3ncccn3)c2)C[C@]12CCCCC(=O)N2 257225300 FFRHDLSITDCOPH-WNCULLNHSA-N 458.562 4.306 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccc(OCC(=O)O)cc3)CC2)C[C@@H]1Cc1ccccc1 257309828 UCOGOXPNVADUBN-DEOSSOPVSA-N 464.606 4.232 0 40 JIAB CNC(=O)c1cccc([C@H]2CN(Cc3ccccc3OCc3ccccc3)CCN2C(C)=O)c1 257323679 WLKSNUUYLSGCPS-AREMUKBSSA-N 457.574 4.031 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2C[C@H]2CCCO2)N1c1ccc(N2CCOCC2)cc1 260919792 NPGUBTKXRYJDQF-RCXJIHSJSA-N 489.645 4.076 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 408575569 FBEWPGXLMGPAFZ-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1)C(=O)N1CCOCC1 408604212 LKOMBSRNVTXQLM-IBGZPJMESA-N 498.626 4.265 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@@H]2C1 408647208 WRGXXGCALQQNOJ-URZJWIJPSA-N 478.932 4.144 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)CC1=O 408673433 WVQWYQGNFGMBPK-AGILITTLSA-N 486.568 4.226 0 40 JIAB CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409038428 VJACAAYXTCGVQO-FCYPAOMHSA-N 498.604 4.350 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2F)c(Cl)c1 409268431 TVTFYRWPGPFWOP-UHFFFAOYSA-N 493.782 4.193 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 409407773 HNHKKMOXOAUUDL-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB CNS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(C)cc3)o2)s1 514526377 BIYUXHDRRCWIGP-UHFFFAOYSA-N 467.572 4.217 0 40 JIAB CCCCc1ccc2[nH]cc(CCN/C(C)=C3/C(=O)NC(=O)N(c4cccc(F)c4)C3=O)c2c1 575443529 BVCRYZAPBJLELM-KQWNVCNZSA-N 462.525 4.339 0 40 JIAB O=C1CCCCCN1CCCOc1cccc(CN2CCC(O)(COc3ccccc3F)CC2)c1 585271869 PEDWHDNXNICLHW-UHFFFAOYSA-N 484.612 4.403 0 40 JIAB CCN1CCCCN(C(=O)CCc2cn(C)nc2C)[C@@H](CC(C)C)COc2ccccc2C1=O 643582989 YBBUMHIJXBJORJ-QHCPKHFHSA-N 468.642 4.239 0 40 JIAB CCCN1CCCCCOc2ccc(C(=O)NCCCn3cncn3)cc2Cc2cccc(c2)C1 2037949465 ACAVYWLCVBDHIJ-UHFFFAOYSA-N 475.637 4.464 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2 951589 LRHRSZDEJUTPFD-XOBRGWDASA-N 468.575 4.309 0 40 JIAB O=C(c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1)N1CCc2ccccc2C1 959964 FCZDPKGNYRYIRB-UHFFFAOYSA-N 471.944 4.316 0 40 JIAB CN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(Br)cc1 1015644 NNQGXSIKLJEDED-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc(F)cc1)Cc1nnnn1C1CCCCC1)OCO3 1326929 VTXJFIJEJRHAAO-UHFFFAOYSA-N 490.539 4.090 0 40 JIAB C[C@@](O)(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391978 VUWJNJPFIRDGSD-QGZVFWFLSA-N 469.403 4.029 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2087949 AEGKZAHNRXGIKY-CQSZACIVSA-N 485.635 4.392 0 40 JIAB Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 2115903 WZDIRGMBZALEDQ-NRFANRHFSA-N 461.514 4.500 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)sc2c1CCCC2 2138900 BPYRYIVQOQNERV-UHFFFAOYSA-N 477.999 4.164 0 40 JIAB CCOC(=O)[C@](Nc1cccc(C(F)(F)F)c1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F 2207898 YFDQNDZFCYFUFH-KRWDZBQOSA-N 484.418 4.226 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(C(=O)OC)cc2)s1 2403758 XKXPWKZLZCNERZ-LJQANCHMSA-N 461.499 4.052 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1 2452493 URGYAUOBRJNXCS-UHFFFAOYSA-N 478.530 4.266 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)ccc21)Nc1cccc(Cl)c1 2699083 OTMUVPFLOLOMAE-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2N2CCOCC2)ccc1Cl 3212050 XQQPRKFISRWAAQ-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(F)cc2)c1 3243052 XKLKXADSJYOEBO-UHFFFAOYSA-N 479.888 4.483 0 40 JIAB O=C(COC(=O)c1cc(Br)ccc1O)Nc1ncc(C(F)(F)F)cc1Cl 3270208 ZLGVXYCNFYBXRT-UHFFFAOYSA-N 453.598 4.017 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F 3364617 ICGMNJLFVIENQG-SNAWJCMRSA-N 484.689 4.435 0 40 JIAB COc1ccccc1-n1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1cccc(C)c1 3632478 OWADDOIMFFLXHA-UHFFFAOYSA-N 493.614 4.307 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc23)c1 8595722 HVQCLRYQQWEJIV-SANMLTNESA-N 493.535 4.500 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 8720225 JUKNQFHPPGTHFE-UHFFFAOYSA-N 474.380 4.361 0 40 JIAB COc1ccccc1-n1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1N1CCCCC1 8720429 GLHRWQXSRRAGCS-UHFFFAOYSA-N 482.635 4.473 0 40 JIAB COc1cccc(CNC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)c1 8852599 SZCFNACTEHGYFM-UHFFFAOYSA-N 461.996 4.395 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc12 8877445 RRXMJLPXLBCNAU-MOPGFXCFSA-N 472.541 4.205 0 40 JIAB biogenic COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1OC 8961453 NCEGYLOUFIVLHE-UHFFFAOYSA-N 454.504 4.195 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N([C@H](C)c4ccccc4)C3)cc2)cc1 8985314 SDXWEXOCVWFWHK-NQIIRXRSSA-N 457.530 4.496 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994875 IQFQHDKSJFGDBB-VWLOTQADSA-N 492.576 4.087 0 40 JIAB CC(C)Cn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2ccc(Cl)cc2c1=O 9050973 QMZYTYRLAWDSAX-UHFFFAOYSA-N 466.028 4.249 0 40 JIAB CCCOc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1 9129611 QYCFGXDCVXFMIW-UHFFFAOYSA-N 451.957 4.207 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1CCCc3ccccc31)CC2 9183896 FYVNYXUOJKZNPV-RPWUZVMVSA-N 479.621 4.380 0 40 JIAB biogenic CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)s1 9255311 URTTXTSUVCJGBD-UHFFFAOYSA-N 492.582 4.336 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)cc1 9284225 XLQDLACURGYKEV-UHFFFAOYSA-N 461.547 4.019 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302549 KIVJVMXYPVMKTE-LBPRGKRZSA-N 498.556 4.382 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccc(OC)c2)cc1 9309351 KJRWHOYVASBPIW-UHFFFAOYSA-N 490.541 4.411 0 40 JIAB CCS(=O)(=O)c1cccc(C(=O)N(CCCN(C)C)c2nc3c(OC)ccc(C)c3s2)c1 9387349 XMGBXSRUODLCCQ-UHFFFAOYSA-N 475.636 4.005 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3Cl)c2)C[C@H](C)O1 9396731 MLXYTGNKLMFSAW-STQMWFEESA-N 487.803 4.153 0 40 JIAB CCOc1ccc(CCNC(=O)CSc2nnc(NCc3ccccc3)s2)cc1OCC 9464674 BMAMDGBZYQZAPZ-UHFFFAOYSA-N 472.636 4.399 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 9465383 NDPOIZGUJFSQEM-INIZCTEOSA-N 478.979 4.114 0 40 JIAB COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 9487343 BGQGWIDGIFXZMY-KDOFPFPSSA-N 483.615 4.142 0 40 JIAB COCCn1c(SC[C@@H](O)COc2c(C)ccc(C)c2C)nc2sc3c(c2c1=O)CCC3 9549468 YOXSOALDWMOPJX-KRWDZBQOSA-N 474.648 4.050 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NC(=O)[C@@H]2CCCO2)c1 9671798 QJYGBYKHRQTXSK-FQEVSTJZSA-N 497.411 4.389 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)c(OC)c1 9738622 OJMJWUHDZCALQJ-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1 9856769 YABFJHXMZNIYBX-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21)Nc1ccc(F)cc1 9856886 PLJDAQMPNNLFQO-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccncc1 9988380 FAOKFBJVKYMOFO-UHFFFAOYSA-N 470.986 4.152 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 10093704 BAVWCMBWLPROFB-UHFFFAOYSA-N 450.486 4.265 0 40 JIAB COc1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 10301012 XKVIQILBNNGQCJ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 10368368 MFLBMPZVGALMNP-UHFFFAOYSA-N 456.583 4.491 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 10441685 UCKZPCIPXOQFOL-UHFFFAOYSA-N 470.522 4.221 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N[C@@H](C)c3ccccc3)c12 11696120 KUVQZXMKOYPQRD-LAUBAEHRSA-N 474.586 4.257 0 40 JIAB COc1cc(OC)cc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)c1 12415725 OQWKEAQJGMODGQ-UHFFFAOYSA-N 476.514 4.397 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)CCCCC3)c(=O)n(-c2ccccc2)n1C 12461636 ITALRMQXQXRHOG-LJQANCHMSA-N 498.583 4.486 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CSCc1ccc(C(=O)O)cc1 12749306 ZTQRHPUVCUMQFZ-UHFFFAOYSA-N 474.888 4.387 0 40 JIAB COc1ccc(-c2nc(COC(=O)[C@@]34CCC(=O)N3c3ccccc3S4)cs2)c(OC)c1 12886788 UFGCDYYKUKZLTO-QHCPKHFHSA-N 468.556 4.500 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 12887734 KAZXLFVXZATPTP-NXDAVNMYSA-N 498.627 4.228 0 40 JIAB biogenic O=C(NCc1cn[nH]c1)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 12926997 ICZVEYGLZPZJQA-UHFFFAOYSA-N 480.977 4.389 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C(=O)Cn1nnc2ccccc21)C1CC1 13031795 DDDXHQQNINJOEH-QFIPXVFZSA-N 453.974 4.122 0 40 JIAB CC(=O)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21 13115086 RFPIGFGWGHBLRS-UHFFFAOYSA-N 488.565 4.366 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C 13130551 HPUPMDBXETVNDF-UHFFFAOYSA-N 474.985 4.073 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1OC 13279005 FKDGBWUNGHEXPW-RMKNXTFCSA-N 475.519 4.034 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13506342 ZRJURCOLFPBHHV-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c(C)c1 13649371 JPAATZRDFLCFRW-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)Nc1nc2c(C)cccc2s1 13956467 ZRHYZAKJVOHVCR-UHFFFAOYSA-N 480.619 4.437 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl 14111695 ZKWXZDALYRUDHN-HXUWFJFHSA-N 493.412 4.208 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccc(I)cc1 14862712 NPFFSIOAZWLVFX-UHFFFAOYSA-N 455.252 4.211 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1S(=O)(=O)N(C)c1ccccc1 15127181 VXGDSSYTJGVLAD-UHFFFAOYSA-N 462.527 4.341 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001104 VAPJNWMGRHXMGP-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2scc(-c3cccs3)c2C(=O)OCC)n1 16046714 JWCIHSXIYJSTLZ-UHFFFAOYSA-N 463.606 4.420 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1C 17011340 KWOGPBSMDFSFDS-UHFFFAOYSA-N 453.568 4.247 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011716 MRSMZNWPQHQJCN-UHFFFAOYSA-N 481.850 4.199 0 40 JIAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC(C(=O)N2CCOCC2)CC1 17909067 FTUXTQVDFXLVKI-UHFFFAOYSA-N 463.965 4.266 0 40 JIAB CCCCCCn1c(SCC(=O)NN2C(=O)N[C@](C)(CC)C2=O)nnc1-c1ccc(Cl)cc1 19313217 CMHDMSLLKZIFEV-JOCHJYFZSA-N 493.033 4.023 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 19855601 QEOJPGDQEFGLRJ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 20048667 CDILYTYGVVLUPE-XMMPIXPASA-N 452.576 4.466 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cc(Cl)ccc3F)c12 21542170 YEAOZRZIKOLUJM-CQSZACIVSA-N 462.934 4.022 0 40 JIAB O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1 24682478 IRTPMHYUMYRMHV-AWEZNQCLSA-N 455.923 4.108 0 40 JIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2cccs2)n(-c2ccc(F)cc2F)n1 25933108 VGSFNYFZXPSHLL-UHFFFAOYSA-N 487.557 4.420 0 40 JIAB O=C(COc1cccc(Cl)c1)N(Cc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 27745585 PXAFPKBGZRFNHS-MRXNPFEDSA-N 462.782 4.242 0 40 JIAB COc1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1 29601399 IGUIYJMWHOZTKQ-UHFFFAOYSA-N 482.946 4.053 0 40 JIAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c3)n2)cc1 33170498 POLVLTYWEDYXGX-UHFFFAOYSA-N 470.407 4.231 0 40 JIAB CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)CN3CCc4ccccc4C3)C2=O)cc1 33502286 AZGNSMCBRSOHOA-XQNSMLJCSA-N 477.630 4.195 0 40 JIAB Cc1ccc(Cl)c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1Cl 34896027 KPSFBPRKYDJICA-UHFFFAOYSA-N 492.428 4.400 0 40 JIAB C[C@H]1CN(S(=O)(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)C[C@H](C)O1 37210473 LQIFHPRIYYOCRS-OALUTQOASA-N 489.041 4.038 0 40 JIAB O=C(NCC1CCN(C(=O)c2cc3ccccc3o2)CC1)C(=O)Nc1cccc(C(F)(F)F)c1 43942508 KKBVCILCZYFPFR-UHFFFAOYSA-N 473.451 4.059 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)[nH]c1=O 45900366 PAGSREOGLYSLJC-UHFFFAOYSA-N 478.361 4.218 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491895 ZMALHOPCNJPKBQ-MRXNPFEDSA-N 467.978 4.005 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(O)cc4)c(=O)n31)c1ccccc1CC2 58856302 ARMDAIDBNZUGFT-MKWGYRPRSA-N 466.562 4.033 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC 64762103 OTRFBRISQKGKKU-UHFFFAOYSA-N 463.559 4.274 0 40 JIAB CCN(CC)CCn1c(NC(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)nc2ccccc21 68744409 NKQYKYYHAXSFNE-QFIPXVFZSA-N 491.636 4.024 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCCc1c(C)[nH]c2ccccc12 69415176 BNLZBWNMCXHTIO-UHFFFAOYSA-N 467.525 4.254 0 40 JIAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 100570376 UYNUGTZLFVIBLV-WAPCQROESA-N 452.510 4.265 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 101164897 VEFJZRIXSFUICE-HXUWFJFHSA-N 451.596 4.290 0 40 JIAB COc1ccc(N2C(=O)/C(=C\NC[C@H](c3ccco3)N3CCCC3)c3ccccc3C2=O)cc1OC 102943473 KLTYFVLHAGCPAY-IYTCMIDZSA-N 487.556 4.251 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3c(F)cc(F)cc3Br)n2C)cc1 108985469 RVQJIHMLRNBNPC-UHFFFAOYSA-N 483.338 4.474 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 222526442 HDBIJKVNLMILSB-HSZRJFAPSA-N 499.380 4.353 0 40 JIAB COC(=O)c1cn(C(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c2ccccc12 222597130 PDWLBTAABHYPCM-DEOSSOPVSA-N 490.537 4.033 0 40 JIAB COc1cccc(OC)c1CNC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 222874030 JHBMVBRDPYFFPH-UHFFFAOYSA-N 468.575 4.062 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223324174 IUTGYWNLXPWLKC-LJQANCHMSA-N 465.377 4.251 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1C 224208225 PZIFMMVCDFMHAI-IBGZPJMESA-N 499.460 4.347 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224843323 TWPOPXSQXUHRLU-GOSISDBHSA-N 497.583 4.162 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccc(C)cc2)cc1 225227911 QQAZODQXUFPWSA-JYBCESJWSA-N 450.560 4.420 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 225552399 CSSRDEGWXODFJH-REWPJTCUSA-N 452.595 4.421 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2c(C)cc(Br)cc2C)ccc1OC 226046004 XYFGZTMCKOUPEL-UHFFFAOYSA-N 469.401 4.357 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccccc2)c1 257214689 CNBFDMMKGFNPIX-VWLOTQADSA-N 473.573 4.397 0 40 JIAB Cc1cccc(OC[C@]2(O)COCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 257237441 HGMCTDPGHRUCLJ-MUUNZHRXSA-N 479.621 4.036 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccc3ncccc23)CC1 257251601 JRKVZXOZDPTUBY-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB O=C1O[C@]2(COCCN(Cc3cccc(Oc4ncccn4)c3)C2)CN1c1cccc(Cl)c1 257335056 YINFQKIQHMBURR-DEOSSOPVSA-N 466.925 4.150 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3)CC2)cc1Cl 408584629 SDYXTORDIQNKLH-UHFFFAOYSA-N 471.406 4.109 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c(C)c2)CC1=O 408651962 CSXYZSRHBASARM-ZHODDXKCSA-N 474.557 4.188 0 40 JIAB O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408659237 KHQVMMVFLAKPGI-OAHLLOKOSA-N 460.873 4.099 0 40 JIAB COc1ccc(-c2cc3ccccn3c2C(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 408674630 ATCONJHMDDDBGW-UHFFFAOYSA-N 458.514 4.174 0 40 JIAB CCOC(=O)N[C@H](CC(=O)Nc1ccc(I)cc1C)c1ccccc1 408980226 PYGZTJHSBAPUJH-QGZVFWFLSA-N 452.292 4.416 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(Br)c1OCC(=O)OC 409021157 YKXAXQBXZFSTMC-BTAWCLGRSA-N 472.357 4.234 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 409164185 DSASHZLQPDIWIC-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc4ncccc4c3)CC2)COc2ccccc21 643571982 WGIDOVARBAVLSH-UHFFFAOYSA-N 487.600 4.467 0 40 JIAB O=C(c1ccc(Cl)cn1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575683 ZZNSNHOBTNZXAB-UHFFFAOYSA-N 458.002 4.015 0 40 JIAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CC[C@H](c4cc(O)nc(O)n4)C3)cc2)c1 1171666880 RJKAALQYHZLVJG-KRWDZBQOSA-N 450.564 4.084 0 40 JIAB COc1ccccc1CN1CCC[C@@]12CCCCN(C(C)=O)CCOc1ccccc1NC2=O 2037980809 JGDBDCSMUIZCNF-HHHXNRCGSA-N 465.594 4.080 0 40 JIAB CCC(=O)Oc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 684295 NWUVBDQMPNOIFP-QFIPXVFZSA-N 450.520 4.410 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 687485 RSFONILGRWCPLC-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc1 2691424 DCVAALZCIQOSQF-UHFFFAOYSA-N 464.518 4.175 0 40 JIAB Cc1c(Br)cnn1Cc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 2731120 SULDEWWDEZXOMV-UHFFFAOYSA-N 464.780 4.496 0 40 JIAB O=C(C[C@@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1cccs1 2967691 DBIFNCWDLXYORD-FQEVSTJZSA-N 488.594 4.029 0 40 JIAB CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 3201945 UYVLCEWZQURMDG-ZENOOKHLSA-N 452.376 4.213 0 40 JIAB NS(=O)(=O)c1ccc2nc(NC(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1 3267759 DEDINDFYOBJVHO-UHFFFAOYSA-N 466.569 4.473 0 40 JIAB Cc1ccc(O)c(C(=O)c2cc(C(=O)NCCc3ccccc3)c(=O)n(CCc3ccccc3)c2)c1 3316283 ICUAPMQJFOYCNW-UHFFFAOYSA-N 480.564 4.309 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3nc4c(s3)CCCC4)ccc2Cl)C1 3352402 GUIPZFMOGGSQGS-ZDUSSCGKSA-N 454.017 4.348 0 40 JIAB C[C@@H](c1nnc(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)n1-c1ccc(Cl)cc1)N(C)C 3376351 IQFVSIJQWUQCIW-UONOGXRCSA-N 473.986 4.391 0 40 JIAB O=C(OCc1ccccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl 3430887 OFEBNMXUGQENRE-UHFFFAOYSA-N 464.754 4.025 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(C)ccc34)c2)cc1 3466222 SDCIXKZFTGACHP-UHFFFAOYSA-N 493.537 4.292 0 40 JIAB COc1ccccc1CNC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 8705598 ALBUKAUJWBAQGP-UHFFFAOYSA-N 488.569 4.139 0 40 JIAB COc1ccc(Cc2nnc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 8861378 ZHSYAWAKPGKGCD-OLZOCXBDSA-N 480.421 4.256 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc([C@@H](C)Oc2ccccc2F)o1 8861855 JIMAVCYIIZBAAT-UONOGXRCSA-N 456.499 4.205 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1CCC1=CCCCC1 8899029 ROPSOZSFFMMRTP-MHZLTWQESA-N 461.562 4.408 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)n2C)cc1 8899923 CPFGBFGANFGPOV-UHFFFAOYSA-N 467.551 4.082 0 40 JIAB C[C@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 9094736 GZGLJFKREPCCPC-ZCFIWIBFSA-N 455.121 4.443 0 40 JIAB Cc1ccc(C)c(-n2nnnc2S[C@@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)c1 9165251 LURVQINLMAXGKF-QFIPXVFZSA-N 465.604 4.091 0 40 JIAB O=S(=O)(c1ccccc1)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCCC2)s1 9203301 VYVAKTJWICXONM-UHFFFAOYSA-N 469.009 4.062 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238414 RVEQQJUXRMLQGO-NHCUHLMSSA-N 461.522 4.491 0 40 JIAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1cccc(/C=C/c2ccccn2)c1 9465305 PTIRLEOIVYKEHT-PKNBQFBNSA-N 464.543 4.017 0 40 JIAB CCc1ccc(-n2c(SCC(=O)NC(=O)NCc3ccccc3)nnc2-c2ccncc2)cc1 9507706 JXJUFXWDNJXLJL-UHFFFAOYSA-N 472.574 4.010 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccccc1Oc1ccccc1 9546629 VXBQVCBIVVMERU-UHFFFAOYSA-N 469.588 4.389 0 40 JIAB O=C(c1cc(C2CC2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9576379 GFUNTHRYTLSKRJ-UHFFFAOYSA-N 489.519 4.278 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2C(=O)N(C)c2ccccc2)n1 9778115 QLEXXBGADSVBEV-UHFFFAOYSA-N 468.517 4.139 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 9782904 SOZSEODVBBAQKW-QGZVFWFLSA-N 465.579 4.066 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3ccc(Cl)cc3F)nc3ncccc3c2=O)cc1 9830365 FAFOEWPRZBQVDN-UHFFFAOYSA-N 484.940 4.372 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1C 9974269 IADNMJGYUCMYIB-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB O=C(CNC(=O)c1ccccc1Br)Nc1nc(-c2ccc3c(c2)CCC3)cs1 10551851 PGYVKNMEIUBKKM-UHFFFAOYSA-N 456.365 4.430 0 40 JIAB Cc1nc2cc(C(=O)OCC(=O)N(C)CC(=O)Nc3ccccc3Cl)ccc2n1-c1ccccc1 10992671 GZDJEBSEIKEXGY-UHFFFAOYSA-N 490.947 4.241 0 40 JIAB CC(C)(C)c1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914019 VQZVBTLNBNCLLR-MRXNPFEDSA-N 454.386 4.169 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(F)c4)c3N)n2)cc1OC 12415437 OGHBOTIXLIYGQA-UHFFFAOYSA-N 498.540 4.008 0 40 JIAB O=C(Nc1ccccc1)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)CC1 12532592 NCRHRCDVWAEONK-UHFFFAOYSA-N 487.585 4.286 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccc(OC)cc1)C(=O)c1cnccn1 12712313 VLBUAXTVCVTFQZ-QHCPKHFHSA-N 464.541 4.313 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)cc1 12738621 BDVJDFXPKYKQDT-VWLOTQADSA-N 463.603 4.363 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 12763656 FECWDZUHYINQPT-KRWDZBQOSA-N 465.600 4.140 0 40 JIAB C[C@@H](Nc1ccccc1C(=O)Nc1ccc(F)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12798075 RHQHDNBHJBPZCF-GOSISDBHSA-N 462.525 4.354 0 40 JIAB O=C1N[C@@H](CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 12915706 MONSUOZKXGRTJX-JTHBVZDNSA-N 471.582 4.420 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2)C1 12933253 RBGBEFWTXVGMTQ-OAHLLOKOSA-N 498.432 4.125 0 40 JIAB COc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)NC1CC1 12937011 CILFFCPVNUCCQY-NRFANRHFSA-N 474.629 4.047 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3Cc4ccccc4C[C@H]3C(=O)N3CCCC3)[C@@H](c3ccco3)C2)cc1 12986597 XFXNEUCSGJMULQ-SXOMAYOGSA-N 496.611 4.315 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498999 QKQYIDIPHIKRSI-REWPJTCUSA-N 466.630 4.265 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506036 JGMCWTBQMRHHGS-DEOSSOPVSA-N 479.602 4.467 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13506321 VVQYEURCMXYPBL-RUZDIDTESA-N 490.629 4.269 0 40 JIAB Cc1ccc(Cl)c(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1 13572857 HGDZCSYBRDHDCX-OAGGEKHMSA-N 462.040 4.275 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)c(OC)c1 13810275 COJFATAOPJMTAW-GOSISDBHSA-N 461.312 4.009 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)c(OC)c1 14400068 IOXYWEFFLNPXFQ-UHFFFAOYSA-N 470.547 4.302 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(OC)c(OC)c1)C(=O)C[C@H](/C=C/c1ccccc1)C3 14607773 IHBQJMOIMVFTCK-QZEKMECESA-N 470.529 4.413 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CN3CCCCC[C@@H]3c3ccc(OC)cc3)cc2)CC1 15105813 GNPMGRZRTYBHGZ-AREMUKBSSA-N 450.627 4.393 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccc1C 16050432 XJHDAMMWDTYIKM-LJQANCHMSA-N 492.041 4.170 0 40 JIAB CCOC(=O)[C@H](OC(=O)c1ccc(CS(=O)(=O)Cc2ccccc2)cc1)c1ccccc1 16682202 JQGYBGONPFOBRP-HSZRJFAPSA-N 452.528 4.263 0 40 JIAB O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 16790906 CNUCKIVEUUBDLN-MQNTZWLQSA-N 472.781 4.197 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)c1 17135465 ZBHZMIFPQCGJRQ-UHFFFAOYSA-N 467.533 4.252 0 40 JIAB CCOc1ccc(N2CCn3c(SCC(=O)Nc4nc5ccc(C)cc5s4)nnc32)cc1 17307764 LGMYDRUWEAHFIF-UHFFFAOYSA-N 466.592 4.477 0 40 JIAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](/C=C/c3ccccc3)[C@@H]2C1=O 18084730 ACHCBYBCHFOCKE-KMRMTNPNSA-N 492.578 4.074 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 18831263 ZFGDXHANZYQZCG-UHFFFAOYSA-N 469.028 4.054 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(F)cc2)cc1 19934335 NWULFWHVQALOGN-INIZCTEOSA-N 460.502 4.046 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1Cl 20006975 HPOULKIJNPJKQV-FQEVSTJZSA-N 458.967 4.185 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 20105514 AABBQTPPXTUDGL-VWLOTQADSA-N 452.576 4.066 0 40 JIAB CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCCc4ccccc4)n32)C1 20393673 IFXIRBZNODPBGE-UHFFFAOYSA-N 473.627 4.418 0 40 JIAB COc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1Cl 20467793 AKODKJGGBIUYDL-UHFFFAOYSA-N 488.972 4.272 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O 20478305 AQSXQAZMIKJRGL-VVHMABOXSA-N 483.373 4.480 0 40 JIAB C[C@@H](NCC1(N2CCOCC2)CCCCC1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 22915726 KJGKMLCPOLWZFL-MRXNPFEDSA-N 458.653 4.399 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2ccc(-n3cccn3)cc2)c1 22992558 ZRZDQWVNJUERNO-UHFFFAOYSA-N 463.515 4.039 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccc(OCC)cc3)o2)NC(=O)N[C@H]1c1ccccc1 23077557 ULIZXWWGYVHLBZ-FQEVSTJZSA-N 480.546 4.099 0 40 JIAB O=C(COc1ccc(Oc2ccccn2)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 24983189 KSFKUNFBKYYDKN-UHFFFAOYSA-N 481.574 4.456 0 40 JIAB CCCN(Cc1nc(O)c2ccc(Cl)cc2n1)C[C@H](O)COc1ccc(Br)cc1 25662159 SNVGMOYUJDUSMW-INIZCTEOSA-N 480.790 4.403 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)c1cccs1 25777967 PGNHFUJKIZRTBM-FQEVSTJZSA-N 490.050 4.186 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccc(OC(C)C)cc3)Oc3ccccc32)cc1 30752421 MQZRTLBHSSHUKK-RUZDIDTESA-N 480.586 4.055 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NC(=O)NC1CCCCC1 32691778 GAPKBQWMRDTVPH-OAHLLOKOSA-N 468.558 4.108 0 40 JIAB Cc1ccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)N2CCN(Cc3cc(C)on3)CC2)cc1 32741390 KKIGAOUJCAVLFI-UHFFFAOYSA-N 459.525 4.241 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)cc1C 33026347 ZIWDCZRFUANPEL-UHFFFAOYSA-N 451.573 4.404 0 40 JIAB COc1cccc(OCCNC(=O)[C@H]2CCC(=O)N(Cc3ccccc3)[C@@H]2c2ccccc2)c1 40155438 IWJUZZUSHFAIJL-AHKZPQOWSA-N 458.558 4.370 0 40 JIAB COc1ccc(/C=C/C(=O)OC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N(C)C 40159108 LXFROASGHGCFHF-BMRADRMJSA-N 451.544 4.292 0 40 JIAB C[C@H](C(=O)Nc1ccc(N2CCCC2=O)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 44880830 NTLCFBABSSGVFU-LJQANCHMSA-N 493.585 4.399 0 40 JIAB C[C@@H](NC(c1ccccc1)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 57270847 XNHHEPOHEWUETJ-HXUWFJFHSA-N 463.603 4.177 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)cc1 57428554 ASHMYSZDVXVJSG-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB COc1cc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc(OC)c1OC 64819990 VXDUARASXZZYML-UHFFFAOYSA-N 457.527 4.332 0 40 JIAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1ccc(C(F)(F)F)cc1 67208647 DFDNCHFZXROGCR-UHFFFAOYSA-N 463.419 4.369 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)c1OC 67209266 ACUAONJVYQQYHE-UHFFFAOYSA-N 481.599 4.181 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)c(Br)c1 67217943 ORKYBNFAUJIBAA-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB Cc1nn(-c2ccccc2)cc1[C@@H]1CC(c2cccc(Br)c2)=NN1C(=O)CCC(=O)O 79106309 WKKCZJHHYYCDPL-NRFANRHFSA-N 481.350 4.486 0 40 JIAB O=C(O)C/C(=C\c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)c1nc2ccccc2o1 95924994 PPXAFJIGRUBVDG-OBGWFSINSA-N 494.525 4.124 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Br)C(=O)[C@H]3ON2c2ccccc2)ccc1O 100968467 LMTGYTVVQHRCGZ-FKBYEOEOSA-N 495.329 4.214 0 40 JIAB CCCC[C@@](C)(O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C)C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 104185845 MKZOHXSEIUIXOP-NLRMOEKGSA-N 482.687 4.044 0 40 JIAB O=S(=O)(NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Br)cc1 222987647 LHUCKDVXFLFIPY-UHFFFAOYSA-N 454.777 4.431 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 223253653 NCAQMMZXBAYOLL-HZPDHXFCSA-N 465.363 4.299 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 223743971 QBEASAXLOVXRLS-KRWDZBQOSA-N 459.384 4.304 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1C 223958007 BBFQJZSCDFLDMW-UHFFFAOYSA-N 472.529 4.064 0 40 JIAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)nc1 224003898 XEBAXIBMEPDKIL-RPWUZVMVSA-N 455.543 4.482 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 224382386 PLKXSEWNLCANNN-FQEVSTJZSA-N 465.363 4.219 0 40 JIAB COc1ccc(C(=O)NCc2ccc(Cl)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777286 VHAAVBJBMSQVSH-UHFFFAOYSA-N 472.994 4.408 0 40 JIAB CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(C)S(=O)(=O)c1ccccc1 224817091 WRZRMYIVIUAUFJ-UHFFFAOYSA-N 464.587 4.105 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)cc2OC)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224824877 RUEPADAUIQBRLC-UHFFFAOYSA-N 498.601 4.484 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(C(F)(F)F)cc2)S(C)(=O)=O)cc1 224865509 AWGMUDWGQYJZOZ-UHFFFAOYSA-N 472.529 4.009 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 224922639 DHEJYFLRHCHIEO-UHFFFAOYSA-N 462.015 4.121 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224932216 JJTOSOHVIYJTEB-HXUWFJFHSA-N 453.967 4.263 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1)c1ccc(OC)c(C)c1 225319081 OOJNAKMHLJKRHW-JOCHJYFZSA-N 476.664 4.394 0 40 JIAB CCOC(=O)c1cc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)ccc1Cl 225368466 AAGZRDFPKNDFJN-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB Cc1cnc(C(=O)N2CCC([C@@H]3CCCCN3C(=O)CCCn3c(C)nc4ccccc43)CC2)cn1 257212609 CEFIVCGKGGJFIE-VWLOTQADSA-N 488.636 4.157 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@@]3(CC2)CN(CCc2ccccc2)C(=O)O3)c1 257234155 GSKOFDZPRNNTTE-MUUNZHRXSA-N 472.589 4.300 0 40 JIAB Cc1nc(Nc2ncc(C)s2)cc([C@H]2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)n1 257294743 QVNAIFBCTQFMLA-AWEZNQCLSA-N 483.541 4.491 0 40 JIAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)c3cccc(N4CCOCC4)c3C)n2)cc1 257321776 WDEYKQHKBWPXGE-RUZDIDTESA-N 458.562 4.275 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1c2ccccc2C[C@H]1C)Cc1ccccc1 260728421 AZWAFRRTAHXHMC-HXUWFJFHSA-N 464.587 4.172 0 40 JIAB COc1ccc([C@@H]2[C@@H](c3ccccn3)N=C3S[C@H](C)CN32)cc1I 260769323 LMSYFVKCEOWMQG-SSKCKEOISA-N 451.333 4.284 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260828832 DIWZQHUWPGHUFX-HZPDHXFCSA-N 465.015 4.259 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc(C(F)(F)F)c1)S(C)(=O)=O 408559180 USCCZIYDYHGCSY-NSHDSACASA-N 450.866 4.161 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 408562331 YYLYTZYZUPEMES-UHFFFAOYSA-N 494.491 4.210 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2ccccc2)cc1OC 408563420 MNOOFSHJMFCZJW-UHFFFAOYSA-N 450.560 4.407 0 40 JIAB CCc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408605318 GHYSGCXZUCYKNT-UHFFFAOYSA-N 495.601 4.358 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408641207 LCJCBSFUNXKFLF-QFIPXVFZSA-N 470.525 4.335 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408657194 GRBCDVGDZZZNOT-XMCHAPAWSA-N 468.937 4.370 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)cc1 408703677 GEQOPVBSPOHDLX-AREMUKBSSA-N 497.555 4.455 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1Cl)c1cccc(Cl)c1Cl 408905877 AKGUROZUOQOWJU-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1F 409215560 BFUFUIKGHMAEAY-CIAFOILYSA-N 493.466 4.084 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1C 409343934 DWNBWNWNCXLMCX-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)c1cn(C)nc1-c1ccccc1Cl)c1ccccc1O2 517478025 FJEXWMRMEQOXRC-NRFANRHFSA-N 450.970 4.459 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@H]12 713917 SOEBERCJCTWLMN-UDXLVXBTSA-N 467.521 4.059 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)Nc3ccccc3OC)cc2c1 924148 SMCLXBNOYILQEP-FQEVSTJZSA-N 451.592 4.477 0 40 JIAB CCOC(=O)c1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 1099114 NYGYUGCGMDJUAK-UHFFFAOYSA-N 462.410 4.220 0 40 JIAB biogenic COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C(C)C)CC(=O)N32)ccc1OC(C)C 2111362 WVTCFVMWLOOPDX-LVXARBLLSA-N 461.562 4.057 0 40 JIAB biogenic O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)NCc1ccc(F)cc1 2624575 RWXWGLSSGDQSBU-UHFFFAOYSA-N 462.506 4.211 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3cc(Cl)ccc3c2=O)c1 2726518 MPFDZZVEYRBQBP-UHFFFAOYSA-N 490.972 4.425 0 40 JIAB O=C(CCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 4093440 ARZXORPLIISFEG-AREMUKBSSA-N 489.551 4.168 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CC1 4121731 ZRKRXOIAFXJRIS-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB CC(C)(C)OC(=O)[C@@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)CNC(=O)OCc1ccccc1 4256773 NORCZDWWDAPIPX-JOCHJYFZSA-N 484.593 4.159 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2-c2ccccc2)s1 6135556 SWGRHDKBAQRZMJ-UHFFFAOYSA-N 482.591 4.096 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cc(-c2ccncc2)nc2ccccc12 6191243 AOSVOHAZURHEHW-UHFFFAOYSA-N 458.543 4.334 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21 6631547 BRHCYBCSCYNYAA-NBTNLBJRSA-N 473.566 4.269 0 40 JIAB COCCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc(OC)c(OC)c(OC)c1 6905449 SLQVIUZXLPTSEX-UHFFFAOYSA-N 492.985 4.002 0 40 JIAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(F)cc1 8599091 NJHKNUAYXSVBMX-UHFFFAOYSA-N 471.602 4.001 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 8599970 VMAMIFVKARIQOP-RUZDIDTESA-N 487.556 4.421 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)N1CCCc2ccccc21 8719247 DMTNZLDOCUKCNJ-UHFFFAOYSA-N 461.635 4.384 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C(=O)NC1CCCC1)Cc1nnc(-c2cccs2)o1 8777051 OGQJJMNJYQRXDN-UHFFFAOYSA-N 467.595 4.321 0 40 JIAB O=C1N[C@]2(CCCc3sccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 8882135 TWZAMLNYGLJYRI-VWLOTQADSA-N 469.582 4.332 0 40 JIAB CCOC(=O)c1c(NC(=O)/C=C/c2cc(Br)ccc2OC)sc(C(=O)OC)c1C 8901303 RHVSIGOQTVIKDY-RMKNXTFCSA-N 482.352 4.443 0 40 JIAB COc1ccc2c(c1)c1c(c(=O)n(Cc3ccccc3)c(=O)n1Cc1ccc(Cl)cc1)n2C 9153798 KPAYKCKPPRBRSC-UHFFFAOYSA-N 459.933 4.414 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(n[nH]c3-c3ccccc3O)C(=O)N2Cc2ccc(OC)cc2)cc1 9184779 SOBRZWOVCMBAFH-VWLOTQADSA-N 469.497 4.323 0 40 JIAB CC(=O)Nc1ccc(C(=O)Nc2nnc([C@@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1 9198115 ZJFCOBPZJHOAIA-OAHLLOKOSA-N 469.954 4.231 0 40 JIAB Cc1cccc(-n2c(S[C@@H](C)c3nnc(-c4cccs4)o3)nnc2N2CCOCC2)c1 9207419 CQIAJQAPGNWSQD-HNNXBMFYSA-N 454.581 4.377 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)Nc1ccc(Br)cc1F 9245718 LXEOUEFIRGVPPL-UHFFFAOYSA-N 478.318 4.014 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1 9264855 AKGMIVZWIYUGDL-PXNSSMCTSA-N 481.597 4.375 0 40 JIAB CC(C)Oc1ccc(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9291750 JUDRDPJXPIHJSS-IBGZPJMESA-N 466.397 4.066 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9291819 FFGPKQYCWDKMLY-DHIUTWEWSA-N 471.904 4.326 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 9293716 XQUMBCROPUIPGX-DOEIMJQGSA-N 473.957 4.428 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 9301919 VERPDCFTNATWRQ-QHCPKHFHSA-N 474.604 4.352 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(OCC)cc3)scc12 9381485 FFMVEDZFNCBNGI-UHFFFAOYSA-N 481.505 4.414 0 40 JIAB CN(C(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccccc1 9390425 JQBXXBFNWIKRKH-UHFFFAOYSA-N 454.429 4.360 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccccc1SCC(=O)N1CCCC1 9594883 KOTCUNXGRQIYNV-UHFFFAOYSA-N 454.552 4.097 0 40 JIAB O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2)c(NC(=S)NC[C@H]2CCCO2)c1 9631615 PAWLLRNUNKMFEN-GOSISDBHSA-N 495.070 4.206 0 40 JIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 9645864 BJVZEJRKLLJJLG-UHFFFAOYSA-N 470.616 4.329 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9664446 AZVRUMDLLAQNEP-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COC(=O)/C=C/c1cccs1 9883486 UCAWKFABGBVOPN-FNORWQNLSA-N 460.861 4.074 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(C)c2OC)c1 9933662 VRANNJVYQIDMAX-UHFFFAOYSA-N 487.556 4.005 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 9953281 CPIWQKXLVNEVHU-KRWDZBQOSA-N 473.558 4.087 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 10010169 UVXBWGLDIVALCG-UHFFFAOYSA-N 476.620 4.159 0 40 JIAB O=C(Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O)C1(c2ccc(Cl)cc2)CCCC1 10251756 XUEFQOHCZXTZMC-UHFFFAOYSA-N 468.344 4.471 0 40 JIAB C[C@@H]1C[C@H](N(C(=O)CSc2nnnn2C)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383918 RCQKFQCGYKFPPF-UTKZUKDTSA-N 488.573 4.109 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 10445193 HICBMJLPRWFYJX-UHFFFAOYSA-N 496.585 4.155 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1)S(C)(=O)=O 10449015 FCBZZNFASSUOJI-UHFFFAOYSA-N 491.463 4.083 0 40 JIAB COc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 10693152 CPQTZTSVSCANCV-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693758 LYBPRXKEWMAVLG-UHFFFAOYSA-N 485.433 4.202 0 40 JIAB COc1ccc([C@@H](NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2nccn2C)cc1 10749939 MWTAZSFQCAZVRW-QGZVFWFLSA-N 459.877 4.169 0 40 JIAB O=C(Nc1ccc2cn[nH]c2c1)c1cc2cc(Br)cc(Br)c2oc1=O 12375249 LGGDZRDCIMLHJS-UHFFFAOYSA-N 463.085 4.447 0 40 JIAB CCc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 12415297 CQWICCXOXLPNIY-UHFFFAOYSA-N 452.555 4.173 0 40 JIAB C[C@@H]1CN(C(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)C[C@@H](C)O1 12623623 SNEMPEJVQVYTNN-HUUCEWRRSA-N 477.508 4.132 0 40 JIAB COc1cc(/C=C/C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OS(=O)(=O)c1ccc(C)cc1 12855703 JZBNGEFVGKPSPB-UXBLZVDNSA-N 499.492 4.294 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)c2c3c(sc2n1)CCC3 13038171 JXDSGGGYODQSPL-UHFFFAOYSA-N 456.637 4.123 0 40 JIAB CCOc1ccc(C(=O)N2CCC(c3nc(O)c4nnn(Cc5ccccc5Cl)c4n3)CC2)cc1 13083167 VXZYDHFGYWCWMO-UHFFFAOYSA-N 492.967 4.047 0 40 JIAB CC[C@H](C)N(C(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@H]1CCS(=O)(=O)C1 13128049 LZZZPGLHGDSMHW-HKUYNNGSSA-N 499.585 4.087 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc2c1=O 13137410 PPFLJGJTHRHJEV-UHFFFAOYSA-N 463.534 4.250 0 40 JIAB CC(C)n1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3 13138338 JUNTYLXLRZVRDP-CYBMUJFWSA-N 471.604 4.418 0 40 JIAB COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3nc2O)C[C@@H]2CCCO2)cc1 13570889 SUKXMTASGWPVDW-FQEVSTJZSA-N 467.522 4.179 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCc1ccccc1 13673384 MFISHLVPCJMKDN-UHFFFAOYSA-N 460.958 4.423 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13681479 GTUZWUYXQFIKKZ-DEOSSOPVSA-N 466.559 4.210 0 40 JIAB COc1ccc(-c2nc3c(s2)CN(C(=S)Nc2cccc4nonc24)CC3)cc1OC 13690108 HJBIDEGQCSGGLB-UHFFFAOYSA-N 453.549 4.119 0 40 JIAB CC[C@H](C(=O)NCCSc1ccc(Cl)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712137 AECIWIWKUCJJNI-GOSISDBHSA-N 461.436 4.447 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)COc2cccc(C(=O)NCc3ccccc3)c2)c1 14019545 HZCAEALHBHUSMV-RUZDIDTESA-N 474.557 4.376 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 14361485 DOZLUZIFJNQUTA-KRWDZBQOSA-N 494.569 4.053 0 40 JIAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c2ccccc2c1=O 15618293 LTLQHLIUFKINNF-ROUUACIJSA-N 482.606 4.010 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N1CCN(C(=O)Nc2ccccc2)CC1 16698602 IBUUWCBADCAYEO-UHFFFAOYSA-N 498.992 4.305 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)cc2c1 19563398 GKRWMWPMFACFHK-RUZDIDTESA-N 470.577 4.176 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)n3c2nc2ccccc23)cc1 19962205 HGGMPNCBHLTTDY-XMMPIXPASA-N 470.529 4.213 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 20013653 FLCAILVJBXOMMW-UHFFFAOYSA-N 484.418 4.382 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2F)Cc2ccccc2)cc1 20015580 VSBHQDIJBLMYKS-UHFFFAOYSA-N 478.492 4.332 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@H]2c3ccccc3C(=O)N2CC(=O)N2CCN(C)CC2)c1 20019083 CJWAPKMDDKHJBD-GDLZYMKVSA-N 494.595 4.163 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 20049547 JMSAKIMFJQMJHC-HNNXBMFYSA-N 485.433 4.421 0 40 JIAB CCOCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3cc(C)ccc3OC)ccc2s1 20448334 GFWRYDZDIFEURC-UHFFFAOYSA-N 476.620 4.200 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccccc2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 20503980 ULEDRDXPEYODTR-VETGKBFTSA-N 488.540 4.373 0 40 JIAB O=C(Nc1ccccc1Br)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 20534235 BAPZHIBTHNYMED-HXUWFJFHSA-N 459.365 4.394 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1ccccc1)c1sccc12 20922273 LQIVUFAIZOECFC-UHFFFAOYSA-N 455.952 4.437 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)c2cc(-c3ccc(C)s3)nc3c2cnn3C(C)C)c2ccccc2O1 21471922 ZARPGPYGDCBUGB-NRFANRHFSA-N 475.574 4.203 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 22428338 VOTVTDSQBAUKTG-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB Cc1ccc(Nc2nn(CN3CCCN(CC(=O)NC(C)(C)C)CC3)c(=S)s2)cc1Cl 22912092 GUCVWIWCGNFCBD-UHFFFAOYSA-N 483.107 4.259 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(Cc3ccccc3)CC2)cc1 22920845 FBLYJVKTJDEHJQ-MUUNZHRXSA-N 468.601 4.191 0 40 JIAB COc1ccc(Nc2nc(COC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)cs2)cc1 23866965 WUJNNTFCBVEDMQ-OWJWWREXSA-N 486.594 4.075 0 40 JIAB CN(C(=O)CSc1nc2ccccc2c(=O)n1CCCO)C(c1ccccc1)c1ccccc1 23891374 NGTMLTIECAPZBJ-UHFFFAOYSA-N 473.598 4.119 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1OC 26919707 AWGIXRWISFAPGD-YRNVUSSQSA-N 487.603 4.140 0 40 JIAB CC1=C[C@@H](CNS(=O)(=O)Cc2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30881801 QIMHTVXSUUEWGV-GSDHBNRESA-N 483.678 4.404 0 40 JIAB biogenic,in-vitro COc1cc2c(cc1OC)-c1c(c(C(=O)N3CCSCC3)nn1-c1ccc(F)c(Cl)c1)C2 32091758 GRKSBYFBQLYQGP-UHFFFAOYSA-N 473.957 4.442 0 40 JIAB Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1nc(-n2cnnc2)ccc1Br 32646631 VZOWWGWKXNEBDS-UHFFFAOYSA-N 477.322 4.238 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)cc1C 33087721 MWAUOFBQZXZUGC-LJQANCHMSA-N 499.658 4.300 0 40 JIAB COc1cccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccco3)OCO5)n2)c1 33130610 PFUYCXMTNUMFAR-UHFFFAOYSA-N 490.497 4.117 0 40 JIAB COc1cc(NC(=O)c2sccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC 33141804 IYEVFOBOSRXUQO-UHFFFAOYSA-N 476.576 4.160 0 40 JIAB CC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)nc1O 35377909 IOZMJDPGTQELLV-HNNXBMFYSA-N 451.552 4.247 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Cl)cc1Cl 36576656 HWWWGWBRSHKHCZ-TZIWHRDSSA-N 473.360 4.158 0 40 JIAB CC(C)(C)OC(=O)N1CCC(Nc2ccccc2)(C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1 40152806 RKZNLJHFGBDPGS-UHFFFAOYSA-N 492.620 4.311 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(C)cc4)nc23)cc1 40485003 GADJTXRMXGGLNI-UHFFFAOYSA-N 480.524 4.440 0 40 JIAB O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 44899957 UNWUYQKEPZIZMV-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccccc2C)cn3C2CC2)CC1 51364277 UVVKRXWVPBECAT-UHFFFAOYSA-N 463.553 4.283 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O 57489891 QFFUETWCCRCFEB-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(C(=O)c2ccco2)CC1 58158039 LJSVVJQHPFFNNQ-SFHVURJKSA-N 474.586 4.265 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)Cc2ccccc2)cc1 59435417 OZVCRYFEQGEPJQ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc(OC)c1 67689907 QBWQBYINXBEUSO-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc(-c5ccc(F)cc5)n(C)n4)C3)cc2n1 72341318 ULYHREZUKWMMSX-OAHLLOKOSA-N 472.446 4.226 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC[C@H](C)C[C@@H]5C4=O)c3)CC2=O)c1 100399059 DBHKTQLGYSTHKU-NNFIXVBKSA-N 474.557 4.188 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)c1 102529491 YXOUAPPFIXFULU-KCAOPCNBSA-N 484.552 4.453 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 138531018 BTMGSEDEDQBAIH-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C 223142425 NVLTUZLHQYPMLB-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421398 PFEBGTMSYUWRIZ-VWLOTQADSA-N 450.966 4.151 0 40 JIAB O=C(NCCOc1cccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 223532477 ZYKPTPBWSLMFPR-UHFFFAOYSA-N 458.967 4.087 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(Cl)cc2C)cc1 223599559 MAQXCBXQOBKUFJ-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc(S(C)(=O)=O)cc1 223867895 CBYSRRKSFOYQIV-HNNXBMFYSA-N 493.006 4.035 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(N(Cc2ccc(C)cc2)S(C)(=O)=O)cc1 224361226 GYBUYXYBMBKKDD-LJQANCHMSA-N 452.576 4.461 0 40 JIAB Cc1ccc(OCCNC(=O)CN2c3cc(C)cc(C)c3-c3ccccc3S2(=O)=O)c(C)c1 224559383 DSCUDJKXZQWWIN-UHFFFAOYSA-N 464.587 4.291 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3cccc(CN4CCCC4)c3)cc2)cc1 224604980 SMYNAOOSRZTYCU-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1NS(C)(=O)=O 225415271 ZDHIKPHFFZTHOX-RBUKOAKNSA-N 474.633 4.009 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225450811 MQBJHYVXXBKWNN-YADHBBJMSA-N 483.663 4.495 0 40 JIAB COc1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)c1 225511805 PERMHZGAUYVVJR-IZZNHLLZSA-N 483.597 4.492 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1 225526064 ZEJVKKWKAGSITP-OPXMRZJTSA-N 475.618 4.063 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 225869413 STXFXTIOXMIBKL-AWEZNQCLSA-N 489.421 4.434 0 40 JIAB COCCOc1ccc(NC(=O)C2(C)COC(c3ccccc3OC)OC2)cc1C(F)(F)F 225954638 IEXJSWOMWCVHLA-UHFFFAOYSA-N 469.456 4.430 0 40 JIAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C1(c3ccccc3F)CCCC1)C2 257221580 DPRYHOSBHXZPSX-RGODFAACSA-N 463.597 4.048 0 40 JIAB COc1ccc2c(c1)[C@H]1OCC3(CCN(CC(=O)Nc4ccnn4C(C)C)CC3)C[C@@H]1C(C)(C)O2 257337105 YRJPOCWQJDSYND-SQJMNOBHSA-N 482.625 4.442 0 40 JIAB CCc1ccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 260743577 LYCVXMVPYPOALY-LJQANCHMSA-N 482.602 4.339 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)CC2)c1C 408620333 NREPJYJXMCEXSF-UHFFFAOYSA-N 477.630 4.232 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NC1CCCCCCC1 408622588 PHWFEBUDAXBYET-UHFFFAOYSA-N 472.651 4.466 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408644669 HENAEYPMSJPTSH-SDFHGERASA-N 483.351 4.429 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1 408653347 POOZVKYLKNGYJP-CRRYGCDQSA-N 488.971 4.330 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5)C4)cc3C)C(=O)[C@H]2C1 408654739 GMXHGCDCLVNZSO-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2C)C1 408657985 KLLKQYUKDQLGJD-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C2)no1 408659135 MARAKGSHYYITIA-SFHVURJKSA-N 491.544 4.608 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408662316 XTSYWLAZVQVPLJ-QZTJIDSGSA-N 471.340 4.493 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@H]21 408670104 XDUMBSWBPOFMBE-SFPRVHAESA-N 498.457 4.203 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)c1 408921110 SLYAYDQFCQRSES-UHFFFAOYSA-N 457.574 4.352 0 40 JIAB CCOCCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 409131607 YKLOTEHJNCRIEM-UHFFFAOYSA-N 492.947 4.405 0 40 JIAB CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O 409166297 CZDVRRBJXFNOOK-MHWRWJLKSA-N 482.705 4.436 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c(C)c1 409166916 GOTARJZYXYZUQQ-XMMPIXPASA-N 499.611 4.341 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccc(F)cc2)cc1OC 409171505 CMKZBZMFDTTZOW-UHFFFAOYSA-N 496.919 4.469 0 40 JIAB CCOc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409213045 RZXOLEFZKAQPBX-CXUHLZMHSA-N 452.269 4.063 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(Cl)c1 409267670 WWPZTKUWVITZSV-UHFFFAOYSA-N 475.792 4.054 0 40 JIAB Cc1nccn1CCOc1cccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)c1 585273052 QLBNDWRIDQIUGP-AREMUKBSSA-N 453.558 4.206 0 40 JIAB CC(C)c1nc2ccccc2n1CCCC(=O)NCC1(O)CCN(c2ccnc3ccncc23)CC1 2037880112 AEVPOBWVCWUPDG-UHFFFAOYSA-N 486.620 4.031 0 40 JIAB Cc1ccccc1OCC(=O)N1CCO[C@@]2(CCCCc3ccccc3OCCN(C(C)C)C2=O)C1 2037888038 JYFLHXJPYGJPGK-LJAQVGFWSA-N 494.632 4.014 0 40 JIAB CCn1c(CNc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C(=O)OC 649752 GNSOPYSLEQPXNH-UHFFFAOYSA-N 459.959 4.081 0 40 JIAB Cc1cc2ccccc2n2c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nnc12 1223220 VAJOWDMVRSKNBT-UHFFFAOYSA-N 495.630 4.096 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2CCc2sccc2C)cc1 1442371 DRHHVCICDOLHDH-NRFANRHFSA-N 463.559 4.474 0 40 JIAB COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1 2148096 WHDUCNLAEBSWIC-ZCYQVOJMSA-N 465.509 4.433 0 40 JIAB biogenic Cc1noc(C)c1COC(=O)c1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1Cl 3320838 PWJUVQCMRNIGFV-UHFFFAOYSA-N 460.939 4.443 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 6301093 GBQPIHOWZHZGRN-WIOPSUGQSA-N 490.652 4.446 0 40 JIAB Cc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3cncc3C)nn12 8609662 QYYUNZHXLZYYFZ-UHFFFAOYSA-N 457.563 4.064 0 40 JIAB CCCCNC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(OC)c(Cl)c1 8694512 LSVNKSNNYYNAGT-OALUTQOASA-N 457.987 4.283 0 40 JIAB CN(C)c1ccc(NC(=O)C2(N(Cc3ccccc3)C(=O)Cn3nnc4ccccc43)CCCC2)cc1 8695854 PMUQDXBQMPSQDN-UHFFFAOYSA-N 496.615 4.478 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc21 8725734 HZUVTTUKZKTTSD-GOSISDBHSA-N 477.586 4.278 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 8773772 UQLPTEXCHJWBBW-QHCPKHFHSA-N 461.493 4.243 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n[nH]2)c1 8845328 KAFXKVOOUJSQID-KRWDZBQOSA-N 468.579 4.215 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1 8845815 HYZLXMMRZVCVOI-UHFFFAOYSA-N 468.579 4.072 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)nc2ccccc2c1=O 8849764 IRXBFYBWQQVGNJ-GOSISDBHSA-N 466.607 4.140 0 40 JIAB C[C@@H]1Oc2ccc(NC(=O)CSc3nnc(-c4ccco4)n3Cc3ccccc3)cc2NC1=O 8861219 PDJMLBUNYGKXLG-HNNXBMFYSA-N 475.530 4.037 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc3cccc(OC)c3o2)sc2c1CCN(C(=O)OCC)C2 8960575 KJFLOKHTHSDQBU-UHFFFAOYSA-N 472.519 4.447 0 40 JIAB CC(C)CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc4c(c3)OCCO4)ccc21 9169373 RXOWTJSNNQPPBC-UHFFFAOYSA-N 474.579 4.056 0 40 JIAB Cc1nn(C)c2c1[C@@H](c1ccc(F)c(Br)c1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 9252697 RIZUZPZLRYGQLR-MSOLQXFVSA-N 491.748 4.166 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9256116 GUBBIUADPCNNPW-GOSISDBHSA-N 487.622 4.242 0 40 JIAB Cc1ccc2cccc(OC(=O)c3cccc(S(=O)(=O)N4CCN(c5ccccc5)CC4)c3)c2n1 9365930 SSIFTJNBRFDEJC-UHFFFAOYSA-N 487.581 4.273 0 40 JIAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)Nc1ccc(Cl)cc1 9427297 RTAYHEOJOMBNTA-YSIASYRMSA-N 470.957 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)[C@H]2COc3ccccc3O2)c1 9440329 WWHNLMQPRIBJER-XMMPIXPASA-N 482.558 4.288 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1OCC 9493023 KDHRDHRMNUTRRP-FQEVSTJZSA-N 488.650 4.379 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)[C@H](c3ccco3)C2)cc1 9546757 HHXFNIRQXHCHLC-HKUYNNGSSA-N 499.618 4.201 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1 9591582 DWAWXOSPYFHIAM-UHFFFAOYSA-N 470.616 4.391 0 40 JIAB O=C(NCc1cccc(CNC(=O)Nc2nc3ccccc3[nH]2)c1)Nc1nc2ccccc2[nH]1 9631522 DKVWNLQGGGSWOT-UHFFFAOYSA-N 454.494 4.083 0 40 JIAB C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nc(-c3ccc4c(c3)CCCC4)cs1)C2=O 9647775 KHOIBSJDIWCMCT-MYYSRTQBSA-N 452.580 4.128 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1C1CCCCC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9729079 HHFNOXKYHJYZNG-ZDUSSCGKSA-N 452.540 4.332 0 40 JIAB COc1ccc(NC(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1 9743729 BRVPIKCJAKLFEJ-UHFFFAOYSA-N 455.565 4.262 0 40 JIAB O=C(O[C@H](C(=O)Nc1cccc2ccccc12)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1 9973892 FISMHZZNLSEUNA-BJKOFHAPSA-N 483.476 4.314 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 10029440 RCCJNMATOAVDHH-UHFFFAOYSA-N 483.575 4.053 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10039850 UUILEGFZPJVJEN-NDENLUEZSA-N 487.464 4.386 0 40 JIAB COc1cc(OC)c(C2=CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)c(OC)c1 10672623 MWZTTXLGZKLBAK-UHFFFAOYSA-N 457.470 4.209 0 40 JIAB Cn1c(=O)c2c(SCc3ccc(C(F)(F)F)cc3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758214 CUUVKEMKQKYTQT-UHFFFAOYSA-N 476.455 4.144 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 12765616 CNOOMNWYGJAKQL-UHFFFAOYSA-N 497.595 4.276 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)c1csnn1)c1cccc2c1CCCC2 12871327 UEPIADUVJMMOTM-HSZRJFAPSA-N 461.591 4.259 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)S(=O)(=O)c1ccc(Br)cc1Cl 12921504 KGWLIKPBTWCNFP-UHFFFAOYSA-N 454.777 4.168 0 40 JIAB O=C(c1cnn(-c2ccccc2)c1)c1ccccc1OS(=O)(=O)c1cccc2cccnc12 12960724 XNEMUICNSDOGBT-UHFFFAOYSA-N 455.495 4.419 0 40 JIAB C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 13016331 SCPQQFROHYRDEE-CHWSQXEVSA-N 455.411 4.296 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc(C(=O)c2ccccc2)cc1 13039284 UQRXMHRADNWPQF-UHFFFAOYSA-N 475.932 4.235 0 40 JIAB COc1ccc(COC(=O)C2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1F 13100468 OTBQVFQQQZKOAP-UHFFFAOYSA-N 476.353 4.285 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)COc3cccc4c3OC(C)(C)C4)n2)s1 13102102 NKLYOBIEEDXPQG-UHFFFAOYSA-N 457.577 4.239 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C 13130807 SMDSJRKKEFPFRY-QHCPKHFHSA-N 493.604 4.046 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 13164940 PPNQPONSISKXEW-UHFFFAOYSA-N 487.585 4.258 0 40 JIAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 13500143 RDPUMDNEYJVAKA-LADGPHEKSA-N 464.614 4.288 0 40 JIAB CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NC(=O)NCC(C)C)c2C1 13525451 QEDDDBLCSQVWCA-KRWDZBQOSA-N 453.583 4.415 0 40 JIAB CCCCOc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1 13572554 PUTMUSGZJISRKZ-ZWKOTPCHSA-N 471.648 4.103 0 40 JIAB O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2ccc(Br)s2)o1 13667252 HUEOBXNTPUXSDG-UHFFFAOYSA-N 476.761 4.017 0 40 JIAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 14137179 IDQJDMBSUISDRI-VWLOTQADSA-N 474.582 4.054 0 40 JIAB O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc(I)cc1 14137184 DRNIJYLCSLLETP-UHFFFAOYSA-N 470.723 4.461 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)cc3)cc2)cc1C 14400666 AWQCFBVWKHBXHX-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1cccc(Br)c1 14411113 VBCHZWDAVFSDPD-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CN1CCc2c(sc(NC(=O)CS(=O)(=O)c3ccccc3)c2-c2nc3ccccc3s2)C1 15881855 UTSMNRCIJVKYTL-UHFFFAOYSA-N 483.640 4.425 0 40 JIAB Cc1cc(C(=O)COC(=O)CCNC(=O)CCC(=O)c2cccs2)c(C)n1Cc1cccs1 16049957 TVAWRWXPFKIZCG-UHFFFAOYSA-N 486.615 4.172 0 40 JIAB O=S(=O)(C/C(=C/CO)S(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 16545867 SKGPPMUYCMBPCD-CFRMEGHHSA-N 452.553 4.117 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)C1 17244955 CZRSVKKOYXNKGU-BETUJISGSA-N 480.999 4.370 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004948 CBSMPIGWZOTMNV-XUZZJYLKSA-N 480.630 4.387 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20018989 IZEFIYBZQPRRFN-UHFFFAOYSA-N 496.482 4.383 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O 20454204 MLRQXOLQSLKEIZ-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20676061 QWEGXTIQLDGCPA-GOTSBHOMSA-N 465.550 4.359 0 40 JIAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1 21225395 XKXJKMMMTSYOIR-CYBMUJFWSA-N 464.952 4.386 0 40 JIAB CCN(CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)c1ccccc1 21352262 PZJZIIVTFMWNGR-UHFFFAOYSA-N 452.624 4.219 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)Cc2ccc(F)cc2)cc1 22535902 DEFNBHVAHWELRH-GOSISDBHSA-N 458.530 4.342 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 24478398 CPFPIUACSSBXIU-AWEZNQCLSA-N 461.385 4.473 0 40 JIAB O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 26504700 LSCWQCJFDNFXGW-LJQANCHMSA-N 467.319 4.271 0 40 JIAB COc1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208755 JXSPFSOPGQYDFF-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB O=C(O)COc1c(Br)cc(Br)cc1/C=C1\SC(=S)N=C1O 33562452 LKNYWBIQQJMYIX-WAPJZHGLSA-N 453.133 4.004 0 40 JIAB CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)cc1 35485288 CWUPAYXEUIJXNS-SVBPBHIXSA-N 466.585 4.111 0 40 JIAB biogenic COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@]32C(=O)Nc3ccccc32)cc1OC 35982174 RZWGFKMNJCQJCE-FQRUVTKNSA-N 457.486 4.061 0 40 JIAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 44900271 RLJDJSUSIAHNKQ-LJQANCHMSA-N 482.602 4.339 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 57491883 FVOMJMHNROMOQU-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2CC)c1 59176491 MJQSIJCWBSFKAA-UHFFFAOYSA-N 468.579 4.401 0 40 JIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc(-c5ccc(F)cc5)nn4C)C3)cc2n1 72341323 VMQWYHVAMTZFOR-HNNXBMFYSA-N 472.446 4.226 0 40 JIAB O=C(COc1ccc2occ(-c3ccco3)c2c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 96118641 HIRQMIFWQYRXEU-GOSISDBHSA-N 451.500 4.292 0 40 JIAB COc1cc(-c2noc(-c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)n2)cc(OC)c1OC 97077350 SSFPLISZEHMIMD-LJQANCHMSA-N 452.442 4.037 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4c(F)cccc4Cl)[C@@H]3C2=O)cc1 102766095 MXXPUJAGPGEIGE-HBMCJLEFSA-N 466.852 4.228 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)OC)C[C@@H]1C[C@H]3O 123339941 RFZCMKPXTUDQSE-BCZDLFNBSA-N 480.642 4.328 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)cc1C 222679472 ILLCTMUUEKERQD-IBGZPJMESA-N 450.560 4.461 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1C(=O)N1CCCC1 223309219 BKQSISOFQAVKKS-GOSISDBHSA-N 474.623 4.411 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 223558475 JIGQMXMCPYIJBY-IBGZPJMESA-N 482.602 4.339 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCC(C)CC1 223705253 AFMLBFIJAUNBJO-UHFFFAOYSA-N 486.619 4.195 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccccc1 223799136 JZCPCKXCHHXJQP-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224014051 LJAUOHQCEIQAKD-SFHVURJKSA-N 499.460 4.347 0 40 JIAB COCc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 224235519 RZXYOJYNSXZURM-JOCHJYFZSA-N 472.950 4.081 0 40 JIAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 224256648 MHCJFKXRBQPCMT-CQSZACIVSA-N 452.598 4.060 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1cccc(C)c1)c1ccc(S(C)(=O)=O)cc1 224508755 SWMRLNVMTRZTER-LEYFIJQKSA-N 482.627 4.498 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(Br)c2)S(C)(=O)=O)cc1 224675239 LLXAWQTWIFGPFI-UHFFFAOYSA-N 497.455 4.143 0 40 JIAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(SC)c(C(=O)N4CCCCC4)c3)ccc21 225105044 CDOCRSFLZNMZHP-UHFFFAOYSA-N 491.660 4.232 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 225324868 DAAJZSCDWPIEBX-UHFFFAOYSA-N 464.893 4.189 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225937838 PGQOICAANVUNER-UHFFFAOYSA-N 480.586 4.310 0 40 JIAB COc1cccc(N(CC(=O)N(C)c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 226059207 NHGKDEATSJOESR-UHFFFAOYSA-N 482.602 4.487 0 40 JIAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)n1 257252118 JTPXPSLGGRXSED-FQEVSTJZSA-N 452.518 4.449 0 40 JIAB CN1CCN(c2cc(C(=O)N3[C@H]4CC[C@H]3CC(Cc3ccc5ccncc5c3)C4)ccn2)CC1 257322200 WEZUZUSMGCYPFZ-UIOOFZCWSA-N 455.606 4.008 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(OC)c(C)c1 260839026 GWQNMMXZMUTQAC-RBBKRZOGSA-N 479.042 4.466 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)ccc1OCC(=O)OC(C)C 408601224 JDPSYWLXJLYPJS-STZFKDTASA-N 455.532 4.305 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc2Cl)cc1C 408604741 HZSBOUBDHGEMOW-UHFFFAOYSA-N 469.950 4.357 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 408626807 XMDSREDFEQSNGW-LJQANCHMSA-N 452.576 4.271 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 408629526 CRWMMPSRBZGINY-UHFFFAOYSA-N 450.866 4.081 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408668899 VUFXEPXYWARMIO-IAGOWNOFSA-N 475.328 4.469 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408669018 VQEAKTPCDRXBNA-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 409089166 NHXNJGSBZZUJMA-IYSPOMMRSA-N 486.366 4.466 0 40 JIAB COC(=O)C[C@@H](c1cccc(Oc2ccccc2)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O 604419596 MNDSFJJKPMHVFV-QHCPKHFHSA-N 473.529 4.315 0 40 JIAB CN(CC(=O)N1Cc2ccccc2[C@H](c2ccccc2)C1)[C@H]1CCCN(c2ccccc2)C1=O 1615055146 GSTSDJNPJXTWCO-SVBPBHIXSA-N 453.586 4.288 0 40 JIAB CN([C@H]1CCCN(C(=O)C2(c3ccccc3)CCCC2)CC1)S(=O)(=O)c1cccc(F)c1 2037845857 MAODFGNXICHALX-QFIPXVFZSA-N 458.599 4.339 0 40 JIAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c1 661421 HWCHPVRWIWMMLP-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 719805 RALJCZKIMROZGB-UHFFFAOYSA-N 455.308 4.326 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@H](C)CC5)c(OC)c1 929579 VPZNSHWULHSEFY-GFCCVEGCSA-N 469.592 4.212 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)Cc2c(Cl)cccc2Cl)cc1 1095497 RWZYEDFFUGNBQK-UHFFFAOYSA-N 478.401 4.204 0 40 JIAB O=C(CN1CCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2F)cs1 1238200 KYPNRQRUJSJAIR-UHFFFAOYSA-N 450.539 4.186 0 40 JIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 1359599 HLHRZHOBILFYBO-AWEZNQCLSA-N 455.433 4.463 0 40 JIAB Cc1cc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)cc(=O)c2cc1Cl 2223367 YWXQHDXWCYYSII-ZDUSSCGKSA-N 486.977 4.466 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccccc3)cn(Cc3ccccc3F)c2cc1OC 2691115 HKPNUGQVJMJDQL-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3ccccc3F)c3ccc(OC)cc3c2=O)cc1 2693491 OONSQKKUZLBIRU-UHFFFAOYSA-N 453.491 4.039 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(OC)c3)o2)cc1 2723486 KEZHDTGAGWLALG-UHFFFAOYSA-N 492.557 4.208 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3318851 VAQXXYKFDUMYNR-UHFFFAOYSA-N 493.025 4.109 0 40 JIAB COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1 3354381 YAVTYCDGFNZQOJ-UHFFFAOYSA-N 490.931 4.085 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 4122784 UQNIRDQSERFJRO-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6301429 CVBBNLAXOSIXAF-UHFFFAOYSA-N 453.608 4.067 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 8437449 ARGGFLYGOMIFDV-MTJSOVHGSA-N 492.940 4.396 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2)c1 8601106 RPSNSRJGHSUUMC-XMMPIXPASA-N 481.574 4.267 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)C1=O 8882934 GVYQQSYTWJUMRC-DFBJGRDBSA-N 492.626 4.431 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)nn12 9064569 IBSKZTBZGFSJMC-DHZHZOJOSA-N 454.968 4.341 0 40 JIAB Cc1ccc(-n2c(SCCOc3ccc(S(N)(=O)=O)cc3)nnc2-c2ccccc2)cc1 9127014 IQWVGBMQZVCALU-UHFFFAOYSA-N 466.588 4.061 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1 9217336 OLQWEDPSDIUIKO-QHCPKHFHSA-N 468.579 4.043 0 40 JIAB CCOc1ccc(N[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N(CC)CC 9221283 VCCUZNKKNKUDGX-HNNXBMFYSA-N 453.992 4.208 0 40 JIAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCc2sccc2[C@@H]1c1cccs1 9335996 MWZHOQJBOLUFCV-VGOFRKELSA-N 488.656 4.055 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3F)C2)c1 9381012 JNYIYSQYKLOXDP-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9449875 BTJBTDGDDLHMNW-NRFANRHFSA-N 458.485 4.361 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)[nH]c1=O 9454017 WZVONHYMBUOQSK-SFHVURJKSA-N 456.568 4.311 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(Cl)cc4F)cc3C2=O)cc1 9463401 PWFGWFDIQPAQJK-UHFFFAOYSA-N 451.841 4.490 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4ccc(Cl)cc4C)n3N)[nH]n2)cc1 9541206 OWURFFCQFLIWJC-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1 9639014 AYBTXJPNOOXWJT-UHFFFAOYSA-N 492.601 4.082 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2c2ccccc2OC)cc1 9671132 BRBXFFCUCPJXMV-AJTFRIOCSA-N 488.540 4.233 0 40 JIAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(c2ccccc2)CC1 9847493 RMUMEKSZZXVEAO-KRWDZBQOSA-N 453.637 4.095 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c1C 9865233 RCISORMLCRQATN-UHFFFAOYSA-N 483.496 4.370 0 40 JIAB CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(Cc1ccc(OCCC(C)C)cc1)c1c(C)cccc12 9925772 VIHRHBMHQZARMI-AREMUKBSSA-N 494.617 4.122 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)CCn1c(C)csc1=O)oc1ccccc12 9960880 DGESRKKYTDKQEA-AWEZNQCLSA-N 454.504 4.087 0 40 JIAB Cc1c2c(=O)n(-c3nc4ccccc4s3)n(Cc3ccccc3)c2cc(=O)n1C[C@H]1CCCO1 9972283 XYRKERQLRYSNDV-LJQANCHMSA-N 472.570 4.099 0 40 JIAB CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)N(C1CCCCC1)C1CCCCC1 10076504 DRJVPXKRYNZOIC-UHFFFAOYSA-N 473.643 4.407 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)on1 10645860 VWLONTGMCGTANX-OAHLLOKOSA-N 453.499 4.401 0 40 JIAB CC(C)n1c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nc2cc(Cl)ccc2c1=O 10869509 QWTPGYPHZCZESA-INIZCTEOSA-N 473.982 4.021 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1 12318473 GPWXIRSATWWFCX-YZZKKUAISA-N 474.648 4.307 0 40 JIAB Cc1[nH]c2ccc(CNC(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)cc2c1C 12372054 PFBMHDBJYNQBJW-UHFFFAOYSA-N 454.379 4.272 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(C)c(Cl)c1)n2C 12506080 FRHCQACOFORDQL-UHFFFAOYSA-N 463.003 4.137 0 40 JIAB Cc1cccn2cc(COc3cccc(C(=O)Nc4ccccc4C(=O)NC[C@H]4CCCO4)c3)nc12 12539455 UVMOOZXWXCDXFG-HSZRJFAPSA-N 484.556 4.383 0 40 JIAB Cc1cccc(C)c1NC(=O)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1 12780864 KMFKOTPBKLEMTJ-UHFFFAOYSA-N 495.601 4.167 0 40 JIAB CCCCn1c(CCC(=O)N[C@@H](CC(C)C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2CCCC 12791440 LYAVQLLEGLBTNK-NRFANRHFSA-N 481.641 4.323 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)c2Cl)cc1 12857552 OQQPXRFDBDXSIQ-IBGZPJMESA-N 459.015 4.066 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NCc2ccccc2)C(=O)[C@]31C 12866440 GGAIGTIPCJENLO-LJAQVGFWSA-N 494.551 4.347 0 40 JIAB biogenic COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccc(OC)cc2OC)c(OC)c1 12873212 LKCHWBLYNORGKO-LJGDZFJRSA-N 455.551 4.230 0 40 JIAB biogenic CCCCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 13040631 CHMQBGRIYNDTDU-UHFFFAOYSA-N 456.612 4.275 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 13495519 LHEIJOIMAXOZQZ-GGAORHGYSA-N 482.629 4.191 0 40 JIAB CCOc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1 13507145 RQVRSHQSESOMEL-AREMUKBSSA-N 489.572 4.241 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCCc4ccccc43)cc2)cc1OC 13671072 HFOLZWAGIOFIFP-UHFFFAOYSA-N 466.559 4.122 0 40 JIAB CCOc1cc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)ccc1OCC(=O)N1CCCCC1 14014992 VQZUIAIHPSGWLB-UHFFFAOYSA-N 490.604 4.209 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 14234089 AXEANCAHYITWPK-LHSJRXKWSA-N 455.386 4.102 0 40 JIAB C[C@H](SCc1cc(=O)n2cc(Br)ccc2n1)C(=O)Nc1ccccc1Cl 15490665 BHZXCNXKVOLATM-NSHDSACASA-N 452.761 4.371 0 40 JIAB Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3F)CC2)c1 15911214 MEMUGNOXDIBTMN-UHFFFAOYSA-N 477.565 4.205 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC4CC4)cc3c2)cc1Cl 20448114 OWGXLAOKAIXQTR-UHFFFAOYSA-N 450.969 4.281 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21786279 GIXFYIPRYHKQSW-OAQYLSRUSA-N 496.585 4.066 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)CC1 22539918 XTBGAKMKCKDUBB-FQEVSTJZSA-N 458.624 4.207 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cc2ccccc2)CC1 22926376 OECPJYMEVSRCEW-UHFFFAOYSA-N 470.617 4.089 0 40 JIAB CCOC(=O)[C@@H]1N[C@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@@]2(c2ccc(Cl)cc2)[C@@H]1O 22931274 JHVVVRIMGLOIJA-YQIMAOPZSA-N 484.383 4.125 0 40 JIAB O=C(c1nc2ccccc2s1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997454 FKCFIXDJGNUDKV-UHFFFAOYSA-N 456.568 4.414 0 40 JIAB CCCN(CC(=O)N1CCN(Cc2cccc3ccccc23)CC1)Cc1nnc(-c2ccco2)o1 23957311 NSEMEXJMWKYKQY-UHFFFAOYSA-N 473.577 4.039 0 40 JIAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)on2)cc1 24294685 NOPBYKYMTWWKKK-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(=O)N1CCCC1 26114544 CKMLPQKASQQYFB-UHFFFAOYSA-N 455.399 4.208 0 40 JIAB COc1ccccc1C(=O)N1c2ccccc2NC(=O)[C@@H]1CC(=O)Nc1ccc(Br)cc1 27025262 IRZRAOWFVWYPCQ-FQEVSTJZSA-N 494.345 4.454 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(Br)c2)c(Cl)c1 28208160 GZGWDTRLYDEONC-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSCc3c(F)cccc3Cl)cc2)n1 30859398 FGHXVJJHJYUDJC-UHFFFAOYSA-N 480.974 4.250 0 40 JIAB CC(C)(C)c1csc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)n1 32735827 KAZNTUKUSYIDSX-INIZCTEOSA-N 485.635 4.115 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cc1 32898946 IBEUQEIZFPVVJN-UHFFFAOYSA-N 484.618 4.081 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc(Cl)cc3)nnc12 33255059 QPTJHWDOGJRRSJ-UHFFFAOYSA-N 462.362 4.492 0 40 JIAB O=C(O)c1cccc(COc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)cc2)c1 35103813 UUYRZTTZSIHSJR-STZFKDTASA-N 480.542 4.013 0 40 JIAB C=C(OCCCC)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1 40389027 MLSGEINZNZXCBA-OXJNMPFZSA-N 479.581 4.001 0 40 JIAB O=C(COc1ccccc1Cl)Nc1cc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1 41024786 NGLVGCUFSXZZND-MRXNPFEDSA-N 480.373 4.234 0 40 JIAB O=C(COc1ccccc1Cl)Nc1cc(-c2ccc(Cl)cc2)nn1[C@H]1CCS(=O)(=O)C1 41024787 NGLVGCUFSXZZND-INIZCTEOSA-N 480.373 4.234 0 40 JIAB CC(C)Oc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 44904373 VZRQQHDCZBLZML-UHFFFAOYSA-N 495.439 4.417 0 40 JIAB O=C(c1cccs1)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1 44974515 NUDVETOMMZHETM-UHFFFAOYSA-N 479.583 4.198 0 40 JIAB COc1c([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)cc2c(c1OC)OCO2 66087453 DJQZOOLIRMSAMO-CYBMUJFWSA-N 470.865 4.049 0 40 JIAB CC(C)(C)N1C(=O)[C@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 95482621 HMQDXAOLKZRNAW-BURNTYAHSA-N 452.913 4.346 0 40 JIAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(CCc3ccccc3)[C@@]1(C)Oc1ccc(Br)cc12 100030107 BZCIYEZCJVMLRM-IPJJNNNSSA-N 475.408 4.211 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)c3)C(=O)[C@H]2C1 100399079 AISATLWKGBHDIZ-YGOYIFOWSA-N 472.541 4.108 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)sc(C)c1C 102912229 JUJAPQYUNVFBIH-PCCBWWKXSA-N 462.527 4.203 0 40 JIAB CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 103459968 VXQBLUYFLVLSSJ-ADDUHUFJSA-N 479.374 4.316 0 40 JIAB O=C1[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)cc(Cl)c1 103527570 NAPWZHSPJUSRDX-QSNWEANLSA-N 476.747 4.078 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1 108836450 IPOXZLLIWHZLHZ-PCCBWWKXSA-N 470.610 4.407 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)cc1C 222679220 BNKYYJHXMIAPRZ-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1C 223134919 UEWFFCAXFPZEBM-UHFFFAOYSA-N 455.045 4.412 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223310084 KCDWJUFQXQUMTP-QFIPXVFZSA-N 452.595 4.421 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCN(C)c2ccccc2)cc1)S(C)(=O)=O 223469561 HMGCIBIVWNKWOQ-UHFFFAOYSA-N 465.619 4.136 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1C 223471294 DXXJIBSBQCVUJU-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc([C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)c2ccccc2)cc1 223753660 JPZHJPFORCXDNZ-OAQYLSRUSA-N 478.599 4.475 0 40 JIAB CC(C)c1ccc(OCC(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)c(Br)c1 223861361 UHFSNNACVRMZBB-CQSZACIVSA-N 454.386 4.232 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)s1 224018664 OQVLOYCBKPGPBI-UHFFFAOYSA-N 469.013 4.138 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 224186074 LAKCAUMEVPQSGA-UHFFFAOYSA-N 465.000 4.352 0 40 JIAB CCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 224327898 MUMFYCDUWSGEFM-UHFFFAOYSA-N 476.664 4.344 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccccc2O)c1 224613715 CXQYKRZFYHGIEZ-PKTZIBPZSA-N 456.527 4.453 0 40 JIAB Cc1c(Cl)cccc1N(Cc1ccc(C(=O)NCCOc2ccccc2)cc1)S(C)(=O)=O 224775122 BDNOLEJOBSKQIN-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 224922509 HAXZVIVBQCAYJK-UHFFFAOYSA-N 462.015 4.121 0 40 JIAB CC(C)c1ccccc1N(CC(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225159525 LRXMZGHAFNVOBC-UHFFFAOYSA-N 461.609 4.172 0 40 JIAB O=C(NCCc1ccccc1)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225864128 UZUUGASZEQNBFE-UHFFFAOYSA-N 454.979 4.454 0 40 JIAB CC(C)NC(=O)c1sc2ncccc2c1[C@@H]1CN(C(=O)c2cn(C)c3ccccc23)CCO1 257228019 FRZFOELBMSNUJC-FQEVSTJZSA-N 462.575 4.140 0 40 JIAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)C2CCOCC2)CC1)N1CCCCC1 257236572 HCUCFSKRGCHJBV-UHFFFAOYSA-N 463.018 4.157 0 40 JIAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCC[C@@H](c4n[nH]cc4-c4cccc(F)c4)C3)c2)cn1 257262352 LLBUTLQMLWVMHM-LJQANCHMSA-N 472.524 4.221 0 40 JIAB COc1cccc(-c2nccc([C@H]3CCCN3C(=O)C(C)(C)NC(=O)c3ccccc3F)n2)c1 257295112 QXANMQCNOUUENW-JOCHJYFZSA-N 462.525 4.163 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)c1ccc(Cl)cc1 408558291 QFVOVXIXKDZGJO-UHFFFAOYSA-N 456.951 4.348 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc3ccccc3c2)C1=O 408593073 OTZSVPCUSRBFMF-YBFXNURJSA-N 481.302 4.159 0 40 JIAB CCOc1cc(CNc2ccc(Br)cc2C)cc(Br)c1OCC(N)=O 408607366 KEWKANCEBNVJPW-UHFFFAOYSA-N 472.177 4.395 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1 408614314 ASRBOILOTXKWSV-OAQYLSRUSA-N 471.557 4.234 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 408630386 SVFCZZRGRGPGJL-UHFFFAOYSA-N 471.284 4.426 0 40 JIAB COc1ccccc1N1CCN(C(=O)C(=O)c2c(-c3ccc(C)cc3)cc3ccccn23)CC1 408674706 BKZCPKPKKADNDJ-UHFFFAOYSA-N 453.542 4.455 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1 408919820 CWIQKQRYDQOGED-GJFKPFFXSA-N 485.609 4.334 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408927512 PTODUCCGQSISLT-LJJBLSSYSA-N 497.016 4.239 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(Cl)c1O 409152521 JFHVBMSFXPBUFQ-NVNXTCNLSA-N 497.754 4.492 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)C(C)C)cc1 409173252 HYARLTIHWGJRQI-OAQYLSRUSA-N 469.586 4.429 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(Br)c1O 409248733 IFZQMZRURCWXBP-OVCLIPMQSA-N 497.754 4.492 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@@H]1CCCc3c1[nH]c1ccccc31)C=C2 524732263 ZZJFBVZONYEPPA-JOCHJYFZSA-N 459.546 4.124 0 40 JIAB biogenic CC(C)CCN1CCOCCOc2ccc(C(=O)NC3CCN(C)CC3)cc2Cc2cccc(c2)C1 643580162 NWOGQJNOTJVREA-UHFFFAOYSA-N 493.692 4.359 0 40 JIAB O=C(CS(=O)(=O)c1cccc2c(S(=O)(=O)CC(=O)c3ccccc3)cccc12)c1ccccc1 851602 VJMDSSAVZSQDTH-UHFFFAOYSA-N 492.574 4.153 0 40 JIAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 878500 ICLXKSBMNANEPZ-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2C)cc1 1224077 ALOQSECFOMDSGT-UHFFFAOYSA-N 452.458 4.152 0 40 JIAB O=C(NCCc1ccccc1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1 2117585 NILQPFLVWPGDLT-BKUYFWCQSA-N 493.357 4.308 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 2338121 PRQCOHVPGGEQMN-LHZHZUFTSA-N 490.774 4.386 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(N(C)C)cc3)cc2C1=O 2633985 YONSUUGCCLWPEX-QGZVFWFLSA-N 471.513 4.046 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccc(F)cc2)CSC3)cc1 3008168 GDBPLPGLZSWXFX-UHFFFAOYSA-N 474.583 4.041 0 40 JIAB O=C(Nc1ccc(OC(F)F)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260673 BITARACNFRDPMK-OAQYLSRUSA-N 476.476 4.181 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C1=O 3309312 VSXIQJJGRCLAAL-UHFFFAOYSA-N 450.535 4.422 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3C)n2C)sc(C(C)=O)c1C 4354041 SHVNKFLMTVCAFS-UHFFFAOYSA-N 472.592 4.271 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 8753780 GPFQYQMFCBECAM-SFHVURJKSA-N 479.606 4.160 0 40 JIAB CCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789804 NKTVOUJVPHUOPY-WINIVTDRSA-N 461.562 4.015 0 40 JIAB biogenic CCOc1cc(C(=O)Nc2nnc(SCC(=O)NC3CCCC3)s2)cc(OCC)c1OCC 8822648 GOEVYUMHNPGQGH-UHFFFAOYSA-N 494.639 4.137 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2ccc(-c3sc(-c4cccnc4)nc3C)nn2)cc1 8875962 KQEQIWBMTSXOBW-UHFFFAOYSA-N 477.571 4.488 0 40 JIAB C[C@H]1C[C@@H](NC(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC(C)(C)C1 9132444 FZWLOOSYXFSHLI-NUEKZKHPSA-N 455.580 4.485 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccc(NC(=O)COc4cccc(C)c4)cc3C2)cc1 9203974 XONDTHFPUQEDAX-UHFFFAOYSA-N 450.560 4.068 0 40 JIAB C[C@@H](Sc1nnc(N2CCCCC2)n1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9204110 IIWHIQQBGRFRHU-HXUWFJFHSA-N 492.649 4.214 0 40 JIAB CCCOc1c(Cl)cc(C(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)cc1OCC 9256960 SAQIDJGXMAOTIN-UHFFFAOYSA-N 481.014 4.371 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccco3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9281079 JWIPWAZAWISCMP-FEPMCFLQSA-N 490.647 4.061 0 40 JIAB C[C@@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9284652 UPSXHQBNOZXOHJ-CYBMUJFWSA-N 471.485 4.399 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1cccc(OC)c1)S2 9295032 HFTSQAFLNSJHPK-WOJBJXKFSA-N 473.986 4.299 0 40 JIAB O=C(COCC(=O)N(c1ccccc1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 9355383 UOVKCASLAQIBRR-UHFFFAOYSA-N 463.965 4.370 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c1 9378703 CCJJYRWGGXLTES-UHFFFAOYSA-N 494.598 4.206 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N(c2ccc(Nc3ccccc3)cc2)C(C)C)c1 9396120 HEGCUIKUJYQYAR-UHFFFAOYSA-N 496.633 4.064 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2ccccc2OC)c1 9467626 QMWKYUXWOLXFDN-UHFFFAOYSA-N 468.575 4.490 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)OCC(=O)c3ccc(Cl)s3)[nH]c(=O)c2c1C 9509212 LBTVPQAXOWNYGJ-JTQLQIEISA-N 456.998 4.364 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1 9509310 JSLOIYYPQUJFGI-UHFFFAOYSA-N 495.923 4.079 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3nnc(SC/C=C/c4ccccc4)s3)CC2=O)cc1 9517951 NZUMWFKCKVZGQH-ZGRWHYIRSA-N 466.588 4.344 0 40 JIAB CCCc1cc(C(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4CC)CC2)sc1C 9550298 WEFIKQMXPKUBJN-UHFFFAOYSA-N 485.581 4.144 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)c2ccccc2)cc1 9635702 IUNNRLAYQMDTAN-UHFFFAOYSA-N 491.034 4.452 0 40 JIAB COc1cccc(-c2c([C@H]3c4ccccc4C(=O)N3CC(=O)N3CCOCC3)c3ccccc3n2C)c1 9668917 FJDHEFLDTHWIMB-GDLZYMKVSA-N 495.579 4.258 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9730324 DZEDIUNGIPRSEL-XNTDXEJSSA-N 495.645 4.142 0 40 JIAB CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 10213894 PHTPSZQKORVLAA-LJQANCHMSA-N 484.350 4.060 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2)Cc2ccccc2)cc1C 10301605 LDESTLGEBMAXPA-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB COc1ccccc1[C@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1 10355049 YSOFIIGWUKQTFJ-JOCHJYFZSA-N 464.547 4.349 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2)c1C 10814855 RXOQYCIPYSJWAH-UHFFFAOYSA-N 496.571 4.416 0 40 JIAB O=c1c2ccccc2nc(CSc2nnc(-c3ccncc3)n2C2CC2)n1Cc1ccco1 10982362 XFZSYPBIBIKADF-UHFFFAOYSA-N 456.531 4.319 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)NCC(C)C 11119546 FJJZKTMNBHQYRJ-UHFFFAOYSA-N 491.613 4.449 0 40 JIAB C[C@@H](OC(=O)CCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)cc1Br 12450484 KQVHKICDEXSDLH-LLVKDONJSA-N 499.155 4.443 0 40 JIAB COc1ccc(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 12598942 RFCOKSHOGVXIRT-JOCHJYFZSA-N 493.633 4.170 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)c2)C1 12600350 SGKZEYDTKJAHHF-GASCZTMLSA-N 475.636 4.217 0 40 JIAB CCOc1ccc(CN(CC)C(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)cc1OC 12607038 DDZRKGVFQFBHKQ-UHFFFAOYSA-N 485.606 4.237 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)c(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12712281 MSWLAJBCJDCXON-NSYGIPOTSA-N 472.593 4.010 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(Cl)c3N3CCOCC3)cc2)cc1 12727438 KOFCQLGVEDGTIK-UHFFFAOYSA-N 494.979 4.488 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(c3ccncc3)CC2)cc1 12762765 OVSCJDGPSCSAJS-FMIVXFBMSA-N 465.557 4.305 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 12788004 UWWHLAZJQPEFBJ-UHFFFAOYSA-N 471.966 4.160 0 40 JIAB O=C(CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Br)cc1F 12900888 XCQWKZZLXNKDLY-UHFFFAOYSA-N 475.284 4.153 0 40 JIAB COc1cccc(CN(C)C(=O)[C@@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)c1OC 12925760 LAXSPTWJRHCHPZ-HXUWFJFHSA-N 476.573 4.376 0 40 JIAB COc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCC1)c1ccccc1 13028520 RCBQMESZBCEOEE-NDEPHWFRSA-N 497.599 4.269 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@@H]3[C@H]2c2ccccc2)C1=O 13095795 QBEWJNRUHOQDPH-QOLUEBPFSA-N 498.583 4.256 0 40 JIAB COc1cc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)ccc1O 13496456 NJNCGHWMHBYRHY-QHCPKHFHSA-N 491.621 4.024 0 40 JIAB CCC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500869 SGSWVYDSGNRMSY-GOTSBHOMSA-N 464.614 4.461 0 40 JIAB COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1 13610023 CFSBIWWBEZVVQO-REWPJTCUSA-N 458.530 4.088 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680190 RMTDRTDQCKCBGZ-NRFANRHFSA-N 487.375 4.185 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1 14068528 IJMDFOCLNVUBEX-VROYLXGSSA-N 472.607 4.111 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O 14158028 GHKLVAVMLMGUTM-MYYSRTQBSA-N 469.563 4.031 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Cl)cc2Cl)CC1 14271700 YSZXARUQQCOWKR-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB C[C@H](OC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1)C(=O)NCCC1=CCCCC1 15088507 IPOXZLLIWHZLHZ-NJYVYQBISA-N 470.610 4.407 0 40 JIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)c1 15518864 AQLUGUQEELGDJB-IBGZPJMESA-N 475.471 4.079 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)ccc23)cc1 15954974 ZWZJBKQPQGHQFE-WINIVTDRSA-N 463.530 4.001 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Br)cc3)CC2)cc1 17961326 XTWRDOGOYGKTPM-MRXNPFEDSA-N 465.413 4.036 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1 20017681 FNGOSBFPKJJROH-UHFFFAOYSA-N 478.439 4.032 0 40 JIAB Fc1ccccc1N1CCN([C@H](c2ccc3ncccc3c2)c2nnnn2C2CCCC2)CC1 20098016 AGWYUDIJLFFSAM-RUZDIDTESA-N 457.557 4.387 0 40 JIAB Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1C 21555012 DNIAVGDANVSCOK-UHFFFAOYSA-N 465.619 4.019 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](C)(CCc2ccc(OC(F)F)cc2)C1=O)c1cc2ccccc2o1 22080655 XDXZIMQIKDOXEA-BZQUYTCOSA-N 485.487 4.155 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1Cl 22539423 JUKGITGVHCRJHO-SJORKVTESA-N 453.004 4.208 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1Cl 22539426 JUKGITGVHCRJHO-IAGOWNOFSA-N 453.004 4.208 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3cccs3)cs2)CC1)Nc1nc2ccccc2s1 22631017 VZADLMNSHFAPGF-UHFFFAOYSA-N 455.634 4.238 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CC[C@H](C)C2 22918207 NCWVOPGZRZGDTP-IBGZPJMESA-N 469.651 4.194 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)COc1ccc(Cl)cc1Br 23078671 YRJWJUZLNLOKOX-UHFFFAOYSA-N 474.182 4.300 0 40 JIAB Cc1ccc(Nc2nc(CN(C)Cc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)cs2)cc1 24757361 JPRUGWAQJAPYDX-FQEVSTJZSA-N 459.641 4.000 0 40 JIAB CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccco3)n(-c3ccc(Cl)cc3)n2)c1 29166012 LTDSGAXVZLKJJI-UHFFFAOYSA-N 456.911 4.410 0 40 JIAB CC(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c[nH]c2c1 32105615 SVRNWKKJUWHVBI-QFIPXVFZSA-N 475.376 4.377 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c(OC)c1 33769491 AUPRMGRPBMNSEJ-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 34688710 GTHCZACVYIHSCC-UHFFFAOYSA-N 475.977 4.102 0 40 JIAB Cc1ccc(NC(=O)COc2ccccc2Cl)c(OCc2cc(=O)n3oc(C)cc3n2)c1 35448205 CASZBNWWTQFPMK-UHFFFAOYSA-N 453.882 4.154 0 40 JIAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCC(c3nc4ccccc4o3)CC1)cn2CCC(=O)O 36359994 PDCNGDHXSHQHHR-DEOSSOPVSA-N 477.517 4.271 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(OCC(C)C)c(OC)c2)cc1 36612529 GCBCTBSYDYWLNR-HSZRJFAPSA-N 481.549 4.173 0 40 JIAB COc1cc(-c2noc(-c3nn(-c4ccc(C)cc4)c(=O)c4ccccc34)n2)cc(OC)c1OC 38487617 XQMCRMGCKNLPCM-UHFFFAOYSA-N 470.485 4.437 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 39768020 PVLDJNMXZCJNGA-UHFFFAOYSA-N 491.038 4.448 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)NCc1ccc(F)cc1F 57487583 QVHFSMGITWJYGR-UHFFFAOYSA-N 461.490 4.273 0 40 JIAB CCOc1ccc(-n2nc(-c3nc(-c4ccc5c(c4)OCO5)no3)c3ccccc3c2=O)cc1 64949802 KNDNOYBVPNSVTH-UHFFFAOYSA-N 454.442 4.230 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985814 VMLNCRPYUPITGE-XMMPIXPASA-N 450.560 4.461 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@@H]1c1ccc(OC)cc1 68710722 UCALTGYVCZYRGD-KCWPFWIISA-N 499.602 4.444 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 111882544 WPCVJEBEHQUILR-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2OC)S(=O)(=O)c2ccc(F)cc2)cc1 113936703 SOZRXDRCLFXIIT-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB C[C@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222678090 GLZAOJGSEBYAQM-NSHDSACASA-N 493.796 4.061 0 40 JIAB CCOc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccc(C)cc2)s1)S(C)(=O)=O 222719438 WNYHZCCIMQXBOY-UHFFFAOYSA-N 474.608 4.097 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCC2)c1)c1ccc2c(c1)CCCC2 223063682 LUSPFYJOYMZEHV-HSZRJFAPSA-N 456.608 4.240 0 40 JIAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223164367 YCPVDPAMMHQUAU-UIOOFZCWSA-N 475.662 4.102 0 40 JIAB COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 223359624 XERUXRMCQNPYNR-ROUUACIJSA-N 492.638 4.176 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 223479244 KTLMLQPULHQKSM-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB COc1ccc(CCNC(=O)CCc2ncc(-c3cccc(Br)c3)o2)cc1OC 224884024 ASOCPWUZNLCNJZ-UHFFFAOYSA-N 459.340 4.413 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225130982 RRFBNNMULKHJTA-XMMPIXPASA-N 482.602 4.475 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)COc3cccc(F)c3)CC2)C[C@@H]1Cc1cccc(F)c1 257238890 HMZCDRKSKFJMNM-QHCPKHFHSA-N 470.560 4.452 0 40 JIAB Cc1cc(Nc2cc(CC3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc(C3CC3)n2)[nH]n1 257271635 MZDHGERXJMSCIE-UHFFFAOYSA-N 466.536 4.431 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCCC(=O)N3)C2)c1 257324739 WPYQHKBGACZFOL-RPLLCQBOSA-N 460.553 4.048 0 40 JIAB CN(C1CCOCC1)[C@H]1CCN(Cc2cc(Cl)ccc2OCc2ccccc2)CC[C@@H]1O 257335086 YIPZNHSAYTVUCO-DQEYMECFSA-N 459.030 4.355 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 408538263 ZRZQSXNRHMYLLP-UHFFFAOYSA-N 480.377 4.390 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)n(NC(=O)C(=O)NCC(C)C)c12 408606057 LGGVQVSQXUBHHS-UHFFFAOYSA-N 477.348 4.051 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4Cl)cc3)C(=O)[C@@H]2C1 408653647 ADYMONHIFPSGBE-FHLIZLRMSA-N 454.910 4.061 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408654385 BLPISEOJEYCDSL-ISZNXKAUSA-N 485.323 4.100 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C 408663961 YLFOXBMOCOKCGR-PTRHGPIFSA-N 462.933 4.004 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C(C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408665397 OZBAALACCPLXCP-AGILITTLSA-N 486.568 4.362 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1 408668965 RNBWPAFFECBRBG-JTRNISLESA-N 486.568 4.051 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408671184 SYSHLEINLRUEJM-WUMKDDEVSA-N 482.536 4.478 0 40 JIAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 519075048 JRCMKOCSAYIEGN-JHKALWOVSA-N 452.620 4.181 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1ccnc1 585273216 YLGSSSVLOUHRFO-SANMLTNESA-N 486.012 4.338 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4cccnc34)[C@@H]21 604405536 PQELDTMPYIJOEU-AREMUKBSSA-N 494.507 4.006 0 40 JIAB biogenic CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 682077 QLEPQGAGZSSBLN-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(C)nc2ccc(NC(=O)c3cccs3)cc2c1=O 920435 HXBKBVWUFZNLBG-UHFFFAOYSA-N 462.531 4.056 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1/C=C/c1ccccc1 1811859 APAJVYXIVXIFNO-XKQPWAERSA-N 464.974 4.117 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5ncccn45)cs3)cc2)no1 1895792 POVFZSXTQDBKEY-UHFFFAOYSA-N 467.536 4.002 0 40 JIAB CCCC(=O)N(c1ccc2oc(C)c(C(=O)OC)c2c1)S(=O)(=O)c1ccc(OCC)cc1 2483513 INMWIRLYOWRBDQ-UHFFFAOYSA-N 459.520 4.449 0 40 JIAB CCOC(=O)c1sc(N)c(Sc2ccccc2C(=O)NS(=O)(=O)c2ccccc2)c1C 3223870 QMSXETVRPFDRMC-UHFFFAOYSA-N 476.601 4.085 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1nc2ccccc2s1 3249439 UNXDQTBPQWBJIU-INIZCTEOSA-N 471.025 4.093 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2F)cc1 3332010 DAKLIQFRLIFUNU-UHFFFAOYSA-N 460.914 4.213 0 40 JIAB O=C1OC(c2ccccc2Br)=N/C1=C\c1cc2c(cc1Br)OCO2 8387316 KHXMJAOWUYOJGS-ACAGNQJTSA-N 451.070 4.285 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)cc1 8598953 GAPSINIUQZGLPA-UHFFFAOYSA-N 487.585 4.245 0 40 JIAB O=c1/c(=C\c2cccnc2)sc2n1[C@H](c1ccccc1Cl)C1=C(N=2)c2ccccc2CC1 8637269 PAZFMCSORGMFAB-MGSPXPDISA-N 455.970 4.367 0 40 JIAB O=C(CSc1nnc(NCc2ccccc2)s1)Nc1cc(Cl)ccc1-n1cncn1 8707345 STBHARBMOBUGNW-UHFFFAOYSA-N 457.972 4.115 0 40 JIAB CCOc1ccc(OCCn2c(SCCOc3ccccc3)nc3c(N)ncnc32)cc1 8715497 UYBWKHOCZZDWRQ-UHFFFAOYSA-N 451.552 4.057 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCCCN3CCCC3=O)cc12 8901083 XNBAJDCCFFUTKG-UHFFFAOYSA-N 450.486 4.157 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 8917703 VZZQGYIEVFTSFW-NOOLENRPSA-N 484.593 4.028 0 40 JIAB biogenic CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@H]1Cc2ccccc2S1 9050698 VKHZJEVFJMPKNS-JOCHJYFZSA-N 460.621 4.304 0 40 JIAB CCN(C(=O)[C@@H](C)Sc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@H]1CCS(=O)(=O)C1 9204723 XHGMWQWQANALEM-MJGOQNOKSA-N 484.643 4.427 0 40 JIAB Cc1cc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(F)cc2)ccc1Br 9237663 UUJLNIHMSNXDLY-SJORKVTESA-N 462.348 4.194 0 40 JIAB COc1ccc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccc(OC)c(OC)c3)c2c1 9319915 GYCPVZSNMSWDNS-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1 9517715 WCVVTGCAXXVOEP-UHFFFAOYSA-N 467.938 4.376 0 40 JIAB C[C@@H](NC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 9584773 PFTJWMHMECUPGN-UZUQRXQVSA-N 485.005 4.482 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)c2)cc1 9666509 XMYKFFXCCSCLGO-UHFFFAOYSA-N 478.526 4.187 0 40 JIAB CCCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@@H]1CCS(=O)(=O)C1 9767573 XYRAUJXENMTTPD-JOCHJYFZSA-N 498.674 4.151 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1cccc(OC)c1 9855987 JDWGNZVFKXROJD-UHFFFAOYSA-N 456.498 4.279 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)NC(c1ccccc1)c1ccccc1 10010175 FHHIUUPDGMOSOG-UHFFFAOYSA-N 466.628 4.469 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCCCC1)c1ccc(C)c(Cl)c1 10299848 MDXJMWALDRCTIE-UHFFFAOYSA-N 450.988 4.173 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 10329981 GWJZHUYDGNOVMO-NSHDSACASA-N 465.786 4.126 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCSCc2ccccc2)cc1 10365353 CBMXFPKVLXXCIQ-UHFFFAOYSA-N 472.607 4.455 0 40 JIAB COc1ccc(-n2c(S[C@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)nnc2-c2ccncc2)cc1 11151885 OSWYBTRLURCHBB-OKZBNKHCSA-N 451.596 4.323 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1 12172719 WQEXIVFXGQLFPZ-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F)c1ccc2ccccc2c1 12568445 VGADUSGRRLVSSC-DEOSSOPVSA-N 491.540 4.295 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H](C)c1ccccc1C)n2CC 12602390 YZAHYGNZAHTENJ-IBGZPJMESA-N 470.639 4.205 0 40 JIAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N[C@@H]1CCSc2c(F)cccc21 12621749 CETWUXPPZXHFIQ-CQSZACIVSA-N 461.609 4.199 0 40 JIAB CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 12762321 PCFRLUJECGGLNU-HXUWFJFHSA-N 469.632 4.049 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C(=O)N2CCCC2)C(C)C)cc1 12892030 ZDZQQMSKLYXNOV-IZZNHLLZSA-N 495.620 4.017 0 40 JIAB biogenic O=C(CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)Nc1cc(Cl)ccc1Cl 12986522 UBQHFLRAVRNJMQ-UHFFFAOYSA-N 468.768 4.254 0 40 JIAB O=C(Cn1cnc2sccc2c1=O)NCCCCOc1ccc(OCc2ccccc2)cc1 13011388 UCAOARMEPBWPKK-UHFFFAOYSA-N 463.559 4.012 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13032530 ZGRGNEHDMMJDBR-RUZDIDTESA-N 487.560 4.306 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(NCc3cc(=O)n4c(C)csc4n3)ccc2C)c1 13096314 PZVPFSOQCFNCBT-UHFFFAOYSA-N 454.577 4.094 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 13114276 ZKCPVLFTBVJKAJ-MUUNZHRXSA-N 455.558 4.088 0 40 JIAB Cc1cc(OCCCC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)ccc1Cl 13128807 KDTBGRJHPXMBEQ-UHFFFAOYSA-N 458.942 4.413 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 13494279 YHPGACKNXRVWQE-UHFFFAOYSA-N 470.602 4.330 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1 13497121 PVQYRSSNTSBRSN-AREMUKBSSA-N 477.609 4.259 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508207 DGOPEQHIFDQLPF-SANMLTNESA-N 488.588 4.245 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCCN2CCCCCC2)S(=O)(=O)c2ccccc2)cc1 13671079 UALHUVUILOWZSC-UHFFFAOYSA-N 471.667 4.388 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@@H](C)c1ccccc1 14066606 XLIPULORGQUCOO-SOKVYYICSA-N 473.529 4.093 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1Cc1ccccc1)c1nnc(-c2ccc(F)cc2)o1 14094915 VVVYXQFKQNTKJX-MRXNPFEDSA-N 466.542 4.205 0 40 JIAB CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccncc1 14142113 SDBPTQJGJHGBRK-JOCHJYFZSA-N 467.595 4.127 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1 14271411 QKYLGKVBXDSKTD-IZZDOVSWSA-N 464.576 4.005 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 14398263 XCGOPPSNXJGPPI-UHFFFAOYSA-N 486.421 4.318 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)c3ccccc3n2)cc1OC 15524730 FOUWPSIPFMJCGI-UHFFFAOYSA-N 491.569 4.422 0 40 JIAB COc1ccc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c(OC)c1 15781055 VDMQDICJWQFXBF-OAQYLSRUSA-N 463.552 4.158 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(C)C)N[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)c1 15971903 FBHMUIYEZZZGEI-RSLCBRBSSA-N 471.985 4.476 0 40 JIAB CCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OC 16753557 VSVNCHDOBAQGGU-HSZRJFAPSA-N 451.519 4.298 0 40 JIAB COc1ccc(C2=NN(C(=O)CSC3=NCCS3)[C@H](c3cccc(OC)c3OC)C2)cc1 16953456 GWHWDPHFBVSPIK-IBGZPJMESA-N 471.604 4.226 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 16960723 LAQKVMMCWNUIDL-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB Cc1cc(N2CCOCC2)nc(Nc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)n1 17013875 RBLRRQZPCQNGRV-UHFFFAOYSA-N 475.574 4.319 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1C 20010078 WQSRXKHATDPCOC-HXUWFJFHSA-N 476.957 4.324 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 20017824 TWHVKKHJINAUDA-OAQYLSRUSA-N 477.424 4.044 0 40 JIAB O=C(COCc1cc(-c2ccc(F)cc2)on1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20438061 NGGQHDXMXNDOQH-UHFFFAOYSA-N 463.431 4.365 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 20609304 BBJMXPPXSIGXGJ-LJJBLSSYSA-N 464.562 4.061 0 40 JIAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)c1 21721211 ANDKEYYMIIBIJV-UHFFFAOYSA-N 477.322 4.238 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(F)cc1Cl 21763128 YXGPVPIQLSNDTI-UHFFFAOYSA-N 459.827 4.291 0 40 JIAB O=C(CN1C(=O)CCOc2ccccc21)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 21959747 SHFKCJXHXJUHQO-UHFFFAOYSA-N 491.538 4.014 0 40 JIAB COc1ccc(-c2nn3c(SCC(=O)c4ccc(Cl)c(Cl)c4)nnc3nc2O)cc1 22720513 LXVPLNWWCHAEMD-UHFFFAOYSA-N 462.318 4.182 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854741 WTDOLCRDMQZGLW-OAQYLSRUSA-N 469.561 4.244 0 40 JIAB COc1cccc(NC(=O)Cn2nc(NC(C)C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2N)c1 23125522 FQYRJGQVNFHJLE-UHFFFAOYSA-N 481.944 4.303 0 40 JIAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 25357442 TZJITVMGJHWZPA-VWLOTQADSA-N 495.560 4.362 0 40 JIAB CSc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)N1CCOCC1 26116960 RITYOIYQNTUZTQ-UHFFFAOYSA-N 496.654 4.272 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc4nsnc4c3)cc2)CC1 30948410 HYADYWZKWFIABJ-UHFFFAOYSA-N 457.559 4.214 0 40 JIAB COCCn1cc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)ccc1=O 31461425 MLYDRGHDYSPPEU-UKTHLTGXSA-N 458.493 4.138 0 40 JIAB CN(C(=O)c1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1 32668399 BYXZWORXQQTGJT-UHFFFAOYSA-N 473.554 4.268 0 40 JIAB O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 32781205 CVMKCRZJMQIAQD-FQEVSTJZSA-N 455.002 4.365 0 40 JIAB Cc1ccc(OCc2nc(CS(=O)(=O)CC(=O)NC3CCCCCCC3)cs2)cc1 32929955 HFKYTPNXJQMZFE-UHFFFAOYSA-N 450.626 4.174 0 40 JIAB CC(C)(C)c1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O 32945554 VGIDSWPPYDTRAO-UHFFFAOYSA-N 499.615 4.459 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1Cl 33660409 MDKAWGZGOBOGHY-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N3CCCC[C@H]3CC)c2=O)cc1 34859981 HOCWKDPUVBFUDY-GOSISDBHSA-N 469.607 4.021 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]4[C@@H]3Sc3[nH]c(=O)sc3C43CCCCC3)[C@H]2C(=O)N1c1ccc(F)cc1 35053035 OWEJXHLHUPFABP-UCIFAOBLSA-N 470.591 4.323 0 40 JIAB COc1cc(/C=C\C(=O)N2CCN(c3nc4c(SC)cccc4s3)CC2)cc(OC)c1OC 36704683 POQOZGDNZBEEIA-HJWRWDBZSA-N 485.631 4.406 0 40 JIAB CC(=O)c1ccc(N2CCN(CCC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)cc1 40024987 IEXFNIFSTXPKCY-UHFFFAOYSA-N 455.558 4.271 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@@]12C(=O)Nc1ccccc12 49740991 ZUTAOFSIUWNCIJ-TYTZFVCUSA-N 489.984 4.416 0 40 JIAB biogenic CC(C)c1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1 57493847 HPMPIFJARYJWRU-UHFFFAOYSA-N 453.589 4.291 0 40 JIAB O=C(Cn1nc(-c2cccc(Br)c2)ccc1=O)Nc1ccc(Br)cc1F 67205738 KHUFQCVBBVWDBZ-UHFFFAOYSA-N 481.119 4.213 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1C 67217261 HPXQAIGEVVFQKF-UHFFFAOYSA-N 479.583 4.201 0 40 JIAB CN1C(=O)N(CC(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)C(=O)C12CCCCC2 72296342 YGRLLHNTPXSVPW-UHFFFAOYSA-N 463.563 4.136 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC(=O)NCc1ccco1 95547444 QVTUHPVBIPRVIJ-SSZFMOIBSA-N 471.469 4.090 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)COc1cc(O)c2c(c1)OC(C)(C)CC2=O 96220852 XHJQUBAYFUHNFJ-IBGZPJMESA-N 464.518 4.199 0 40 JIAB biogenic CCOc1ccc(C(=O)NC2CCN(c3cc(-c4ccc(OC)cc4)n[nH]3)CC2)cc1OCC 98212755 PWRJLKQCKGKWSL-UHFFFAOYSA-N 464.566 4.282 0 40 JIAB O=C1[C@H]2ON(c3ccc(Br)cc3)[C@H](c3cccnc3)[C@@H]2C(=O)N1C1CCCCC1 100616661 JNFUVUMHVIBJRM-ZCNNSNEGSA-N 456.340 4.023 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)/N=c3/sccn3Cc3ccc(C)cc3)o2)c1 100893298 WVAVIDHSTBOXMG-ZNTNEXAZSA-N 482.587 4.193 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(F)cc2F)cc1Cl 102810861 BFCAHZNUSVQPIK-QGZVFWFLSA-N 460.824 4.059 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)c1C(=O)N1CCOCC1 105001025 WWTPUBCSNHREBI-HFCJMSRESA-N 480.630 4.466 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccccc2)c(Cl)c1)c1ccccc1 107839923 LREIYEIQQVWXBB-QGZVFWFLSA-N 458.967 4.075 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1Cl 223142209 MJQBXZVQFBMXPP-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223403837 BBTGZFRBUYHBEP-HXUWFJFHSA-N 477.399 4.007 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1C 223482292 OQDHYDVDEGFRNY-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 223948351 ZXNPTAKRAQWSCN-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB COc1ccc(CN(C(=O)COc2cc(C)cc(C)c2C)[C@H](C)C(=O)NC2CCCC2)cc1 224068238 KCYDLTWYCIRJPZ-OAQYLSRUSA-N 452.595 4.475 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 224077477 YHLWBFHPVFDOJZ-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccccc1OC 224394851 HKUIBSROXHZMPZ-SFHVURJKSA-N 453.366 4.324 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 224587960 UFJBHLTVVHLMNO-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)(C)C)c2)cc1 225211390 LLMXZILVWBSVGJ-PKTZIBPZSA-N 463.607 4.400 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225535369 LKDFVYHUIORPGX-CLJLJLNGSA-N 482.613 4.328 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NCC(C)C)cc1 225728694 QSQYEXUBXZYLIT-MHZLTWQESA-N 474.601 4.486 0 40 JIAB Cc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc(Cl)cc2)n1 225935500 RKUPWDQPQGCDBJ-UHFFFAOYSA-N 453.015 4.252 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCc3nc4ccccc4[nH]3)n2)nc1 257261440 LHHOUDDADQESCZ-JOCHJYFZSA-N 454.534 4.210 0 40 JIAB CC(C)(NC(=O)c1ccccc1F)C(=O)N1CCC[C@H](c2cncc(Oc3ccccc3)n2)C1 257292606 QMGQZWXXMYBPAS-SFHVURJKSA-N 462.525 4.323 0 40 JIAB COc1ccc(CN(C)[C@H]2[C@H](NC(=O)OC(C)(C)C)CC[C@@H](Oc3ccc(F)cc3)[C@@H]2O)cc1 257323373 WJXDOGNWFPEQSK-LWSSLDFYSA-N 474.573 4.130 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCCC2 260912681 BLBZDDTXHHPTQG-RLWLMLJZSA-N 468.663 4.417 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(Cl)c2)cc2cc(Br)ccc21 408579295 ZJTISDRQGQVUGE-UHFFFAOYSA-N 491.773 4.214 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(C(=O)c3ccc(Cl)cc3)[C@H](C)C(=O)c3ccccc3)C(=O)[C@H]21 408665900 ZQHXRTMMXAIAQI-RFZJPIJTSA-N 450.922 4.166 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408668597 VDVDBZFEJBRFPP-VHKYSDTDSA-N 468.937 4.370 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2cccc(C(=O)Nn3c(C)ccc3C)c2)CC1=O 408680425 GFCXXRGOFDOYCR-LJQANCHMSA-N 464.953 4.442 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@H]2c2ccc(OCc3ccccc3)cc2)cc1 408704655 QYPFFHFBRWKBQG-VWLOTQADSA-N 467.529 4.446 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)c(Cl)c1)c1cccc(Cl)c1 409325445 YNDYZWMQUBZMGA-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409347273 NNYHJHCQUMQJFA-NQRZERFFSA-N 480.586 4.494 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O 409359046 MOUZPTBPJFZGIW-NVNXTCNLSA-N 453.303 4.383 0 40 JIAB COCCN1Cc2ccccc2CC2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccc(Cl)cc3)CC2)C1=O 585105819 QBTFNFFYLHZCRS-DNQXCXABSA-N 467.009 4.284 0 40 JIAB O=C(c1ccc2[nH]ccc2c1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575616 SNDJGEJEIFNHOO-UHFFFAOYSA-N 461.606 4.448 0 40 JIAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCCCC4)c3n2)cc(OC)c1OC 862892 MNBZNCJDKRGQKO-UHFFFAOYSA-N 464.444 4.067 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913744 HMELOKONNRAGIS-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 926403 HYFDDIUCDKCMQU-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCC3)cc2c1 927994 RAKKMVUXXMDPLU-UHFFFAOYSA-N 450.587 4.363 0 40 JIAB O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3c(Cl)cccc3Cl)c(=O)[nH]2)CC1 1325012 HTHOBGKVRSUOMM-UHFFFAOYSA-N 489.407 4.156 0 40 JIAB Cc1ccccc1C(=O)Nc1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2C)c1 1338857 CWGDKASDYRDAMQ-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1372525 HJUAPEIFRCNRHF-NDEPHWFRSA-N 493.567 4.419 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC 2377546 FRHBJFQSWJBTNF-SUAMDDGLSA-N 496.588 4.042 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4ccc5c(c4)OCO5)cc3N2)cc1 3011696 GGXXMORFGONLDN-OXQOHEQNSA-N 474.439 4.211 0 40 JIAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2cccs2)n1Cc1ccccc1)c1ccccc1 3558135 OAUVBNSFKTUUAO-IBGZPJMESA-N 463.588 4.344 0 40 JIAB COCCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OCc2ccccc2)cc1 3636594 PWOBOOIJVIKIJC-HTAPYJJXSA-N 466.559 4.104 0 40 JIAB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(S(=O)(=O)c4cccs4)C2)C3)cc1 4237485 WYICACZGITYCLM-DOTOQJQBSA-N 458.630 4.107 0 40 JIAB biogenic,in-vitro CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@H](C(=O)NC1CCCCC1)c1cccs1 6600094 NOUNBXFOKFZGNS-UPVQGACJSA-N 486.634 4.333 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=O)Nc3ccccc3Cl)cc2c1 8582692 YNGXAIGJLHEMHY-UHFFFAOYSA-N 454.958 4.320 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C)cc2C)c1 8611953 BWZHYOPXVGOSER-QHCPKHFHSA-N 480.586 4.075 0 40 JIAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 8635885 NGDKVBHJYOABNV-HQRMLTQVSA-N 451.596 4.157 0 40 JIAB biogenic,in-vitro O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccccc1I 8742115 IBPPUPKMFKJGHZ-NTEUORMPSA-N 454.061 4.398 0 40 JIAB O=C1C[C@@H](C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)CN1Cc1ccco1 8881979 VUQWNIJJAMJKLX-FAZYEBOESA-N 458.514 4.146 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H]4C=Cc5ccccc5N4[C@H](C(=O)Nc4ccc(Cl)cc4)[C@@H]3C2=O)cc1 9009823 IICKGZRBPGMZNT-JBXUNAHCSA-N 499.954 4.377 0 40 JIAB CCN(CC)C(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(CC)CC)c2)c1 9170952 FMMIKYSSSSFWOE-UHFFFAOYSA-N 466.003 4.105 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OCCCO2 9217889 SVKAOLNVWFYTSN-UHFFFAOYSA-N 459.531 4.221 0 40 JIAB Cc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(Br)cc1F)S2 9237632 PLUBASWJXWBCJQ-HZPDHXFCSA-N 466.311 4.025 0 40 JIAB CCSC1=NC2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N=C1c1ccc(OC)cc1 9300198 CEPSSZWEIJUHLZ-UHFFFAOYSA-N 478.039 4.484 0 40 JIAB O=C1C[C@@H](Nc2ccc(S(=O)(=O)N3CCCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 9322257 MBSZSLBAONBGBZ-XMMPIXPASA-N 491.569 4.007 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(Cc2ccc3c(c2)OCO3)c1C 9390662 DUWYBBYXJOAQFU-UHFFFAOYSA-N 499.541 4.441 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Cl)c(Cl)c1)N2c1ccc2c(c1)OCCO2 9411033 HRVZNPMOJFCHGH-DLBZAZTESA-N 485.414 4.040 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n1C 9478847 GWOLKYJRYKSYCK-HSZRJFAPSA-N 482.606 4.258 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cccc(Oc2ccccc2)c1 9515647 NHXLMWVMXNQBLU-CHHLAKQQSA-N 479.602 4.324 0 40 JIAB Cc1oc2cc(OCC(=O)Nc3sc4c(c3C(N)=O)CCC4)ccc2c(=O)c1-c1ccccc1 9578530 VFTYXRPGRJGLHG-UHFFFAOYSA-N 474.538 4.435 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1 9586306 JSJIDNSOGSDPDW-UHFFFAOYSA-N 453.919 4.084 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1cccc2ccccc12 9660662 IZXLQXJWBUBCLL-UHFFFAOYSA-N 470.916 4.052 0 40 JIAB O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 9900149 HREYBDWMEGYYSY-QFIPXVFZSA-N 494.560 4.472 0 40 JIAB CC(C)c1ccc(CN(C(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)C2CC2)cc1 10258312 FCDKYQLBXPLHDT-UHFFFAOYSA-N 482.650 4.071 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 10276118 MNCHOHPPMWTULI-UHFFFAOYSA-N 479.606 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)CC2)cc1 10337583 UMTMXNZMFNHVTN-UHFFFAOYSA-N 459.568 4.297 0 40 JIAB C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11073506 UUXHPCAWTLJGTF-HNNXBMFYSA-N 452.352 4.365 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4c[nH]c5ccccc45)cc3C2=O)cc1 11166637 PDVDCAZISPVFMV-OAHLLOKOSA-N 495.491 4.355 0 40 JIAB CS(=O)(=O)Nc1cccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)c1 12004045 MFBIIMLRPUDYBI-UHFFFAOYSA-N 499.355 4.039 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(c2=O)SCC3)c1 12140627 VHLPCMWJDJDAIW-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12560674 PSDXUJUSBHQKGM-UHFFFAOYSA-N 464.421 4.487 0 40 JIAB CCCc1cc(=O)[nH]c(S[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)n1 12566774 SOLQZYICZRIZGJ-LJQANCHMSA-N 464.012 4.188 0 40 JIAB CN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 12653701 KYFSZXWSXVQTDS-UHFFFAOYSA-N 487.419 4.299 0 40 JIAB COc1cccc(-c2ccc(=O)n(CC(=O)Nc3nc(C45CC6CC(CC(C6)C4)C5)cs3)n2)c1 12881367 PTBWWEBNQBGFNK-UHFFFAOYSA-N 476.602 4.482 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)cc1 12907133 PTRKDIBLVALCEB-UHFFFAOYSA-N 475.661 4.249 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CCC(C)C)n(Cc3ccccc3)c2=O)cc1Cl 13072450 CTWOKBWVEIKRKZ-UHFFFAOYSA-N 493.995 4.055 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 13115162 AULJMPULAPLMCW-UHFFFAOYSA-N 470.616 4.384 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cc2N1 13120288 ATKMCEVFJRHZPJ-QGZVFWFLSA-N 484.965 4.083 0 40 JIAB CCc1c(C)sc2nc(-c3ccc(C(=O)NC[C@@H]4COc5ccccc5O4)cc3)[nH]c(=O)c12 13148948 IKCGPRGZEBUMJS-QGZVFWFLSA-N 461.543 4.092 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)c(OC)c1 13503791 KPDWTWQCQLYIJC-VWLOTQADSA-N 462.598 4.107 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 13506920 YZIZGOWXALJZSY-DEOSSOPVSA-N 479.602 4.208 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)c2ccc(C)c(C)c2)n1 13509607 VKTBQDZYPKJELA-UHFFFAOYSA-N 456.612 4.269 0 40 JIAB O=C(CN1CCc2ccccc2C1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)C2CC2)cs1 13565786 VANQVVINWWUIDF-UHFFFAOYSA-N 458.587 4.106 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1 13583352 MQSIIJFORBQTAR-UHFFFAOYSA-N 456.907 4.072 0 40 JIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1 13944522 JGMPVXFTDUZNED-SFHVURJKSA-N 477.590 4.468 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1cccc(C(=O)NC2CC2)c1 14125246 HLEYSAHCSCTVFF-UHFFFAOYSA-N 480.568 4.103 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 14249058 ACZNJGXQEPSARK-UHFFFAOYSA-N 475.979 4.390 0 40 JIAB O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 16260319 QVEBIUUDWXQRNI-IBGZPJMESA-N 479.602 4.252 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 16607032 USSJLIATHRHZLO-WVWKGNOCSA-N 498.551 4.133 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1 16846545 XXDXAWYLNAEWKR-UHFFFAOYSA-N 485.543 4.418 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1cccc2ccccc12 17840948 CXAKRKMNNTWEEZ-INIZCTEOSA-N 458.530 4.396 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19519927 BEZYRUNHPGPGED-MHZLTWQESA-N 492.583 4.109 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 19938066 BORFLQGTEOLIIB-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2)CC1 19941672 KTPLPMVJUMTBIJ-VWLOTQADSA-N 485.636 4.188 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1)c1ccccc1 20019237 GTYJXEQIOQQPAQ-AWEZNQCLSA-N 464.465 4.161 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC[C@@H]5CCCO5)ncnc4c23)CS1 20190345 BYKQFKVBNUPFLK-AWEZNQCLSA-N 471.652 4.235 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 20403774 UHDAASJMMFQMAG-VWLOTQADSA-N 493.554 4.166 0 40 JIAB CC(C)c1ccc([C@H](CNC(=O)C2=C(c3ccccc3)SCCO2)N2CCOCC2)cc1 20744370 NPUNFNHBUNRLLA-QHCPKHFHSA-N 452.620 4.432 0 40 JIAB CC[C@H](C)c1ccc(-n2c(SCC(=O)N3CCNC3=O)nc3cc(Cl)ccc3c2=O)cc1 21464517 FKTSSFGEMCJXHB-AWEZNQCLSA-N 470.982 4.197 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc(C)cc(C)c2)c1 21576478 YGDPXMJXWVVSRD-UHFFFAOYSA-N 471.557 4.305 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)Nc2ccccc2F)cc1 22232129 FAAKMQFKLLQXCF-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)cc1 22271515 UXPWKEHXYLLHAU-QFIPXVFZSA-N 476.957 4.406 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 22278452 MPBUHSXIMLQQIB-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)c1 22428027 BSPWVLDNSMAXJU-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 22627282 GIUZZKLHDLSLFF-QFIPXVFZSA-N 497.596 4.263 0 40 JIAB Cc1ccc(C)c(OCc2nnc(S[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)o2)c1 23223255 GVGPVSUDPDLVIQ-HNNXBMFYSA-N 461.565 4.000 0 40 JIAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(Cc2ccc(Br)s2)CC1 23982410 ROAHFOLZQVLTLH-UHFFFAOYSA-N 496.434 4.262 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613577 MENQMOGJTFFNDM-UHFFFAOYSA-N 454.951 4.058 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C[C@@H]3C=CCC3)ccc2N2CCCC2)cc1 24972008 ZIJCGTNDNCBUGD-GOSISDBHSA-N 455.580 4.391 0 40 JIAB CCCCOc1c(Cl)cc(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)cc1Cl 27664434 KBZHRCJPAOOVEQ-UHFFFAOYSA-N 452.385 4.460 0 40 JIAB CC(=O)c1ccc(OC[C@H](O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1 30596915 LGSQFWBXZFNZEV-QHCPKHFHSA-N 456.498 4.125 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 32126706 XSUMHGVMPCYKCJ-UHFFFAOYSA-N 453.520 4.455 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nc2ccc(N3CCOCC3)cc2s1 32127068 BVAUQFDKZVSFOB-UHFFFAOYSA-N 478.599 4.422 0 40 JIAB COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 32498085 WTVQMZKNUIWJLL-UHFFFAOYSA-N 456.495 4.019 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)cc1C 35225266 RFSRQYKIPNFTAQ-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1 44802919 VQRDUFBHAQWJDJ-UHFFFAOYSA-N 466.628 4.497 0 40 JIAB COc1cccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4cccc(OC)c4)c3)cc2)c1 49421822 AQANWZCICIHIAL-UHFFFAOYSA-N 470.529 4.382 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@@H]32)CC1 49626724 AQMMEIYJVYEMNA-XRAFDANXSA-N 459.030 4.055 0 40 JIAB biogenic CN(C(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)c1cccc(Cl)c1 57491624 GRPLRMUUYXSGOV-UHFFFAOYSA-N 460.342 4.184 0 40 JIAB CCN(CC)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(C)cc3)c2=O)c(C)c1 62006665 STNWYJVTIIDWSV-UHFFFAOYSA-N 495.645 4.400 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(Cl)c5)c(=O)n4ccn3n2)cc1 67290703 FMSNTYBSLRPJCN-UHFFFAOYSA-N 490.951 4.282 0 40 JIAB COC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@@H]1C(=O)Nc2ccc(F)cc21 101624661 SJVCMUOYPOCAGC-LJQANCHMSA-N 454.454 4.026 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)O2)c1 105299578 MWRZLVBXEFNVTR-SEDGDDRASA-N 464.547 4.076 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1NC(=O)CSc1nc(C)cc(C)n1 215694647 IWQKQGPAPMLJHR-UHFFFAOYSA-N 493.585 4.489 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 216401321 FVXHYOIMPQELDF-DVECYGJZSA-N 452.576 4.064 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 216494796 YNTBPRDXXHEEFX-IBGZPJMESA-N 452.576 4.461 0 40 JIAB COc1ccc(C(=O)NCc2cccc3ccccc23)cc1S(=O)(=O)NCCc1ccccc1 222928537 ADOLEAMQHDHMFQ-UHFFFAOYSA-N 474.582 4.299 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 223517701 XSIAAAMVNTVXBG-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 223593000 RPUGAAWAECHBIO-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223705056 MMTGQRDXTXRWDE-SFTDATJTSA-N 485.949 4.229 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCC2(c3ccccc3)CCOCC2)c2ccccc2)cc1 224035965 BDHXSHBPRFDIDW-UHFFFAOYSA-N 478.614 4.055 0 40 JIAB CCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 224107063 GZVNMAJZFPJBFQ-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB Cc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NCC(C)C)cc1 224190827 ZSZWUPSKGBUIAP-HXUWFJFHSA-N 457.574 4.298 0 40 JIAB CSc1ccc(S(=O)(=O)NCCc2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 224320322 VHVMVGFAPWWAEA-UHFFFAOYSA-N 453.029 4.209 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(CN2CCCC2)c1)c1ccccc1Oc1ccccc1 224620368 YCNJPDTWJVENQF-UHFFFAOYSA-N 493.629 4.157 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(=O)Nc1ccccc1 245241310 ABKBZUOCAWCJLG-HKQJZWTQSA-N 460.505 4.143 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CN(C)Cc4cccnc4)CC3)CO[C@H]21 257201302 AHBXGMUJTMKXGU-JYFHCDHNSA-N 493.648 4.470 0 40 JIAB CN(C)CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(Cc4ccccc4C(=O)O)CC[C@H]3O[C@@H]21 257274096 NJNSNEKNFONTGN-DWVBLMAMSA-N 494.632 4.465 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC[C@H](C)C3)n2)o1 260718114 RFFZGMRJLSNXHO-AWEZNQCLSA-N 455.613 4.042 0 40 JIAB Cc1cc(C=O)c(C)n1NC(=O)c1cc2cc(Br)cc(I)c2o1 408566444 GMDNQUVQVDTMDU-UHFFFAOYSA-N 487.091 4.415 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)CCCC1=O)c1ccc(Cl)cc1Cl 408643925 GPVQNXLBMRFTNF-UHFFFAOYSA-N 453.709 4.426 0 40 JIAB C[C@@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)CCC1=O 408646883 JAZNMPBBNVNRCZ-NSHDSACASA-N 453.709 4.424 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408651919 BRAYBXGJODTJBA-RTBURBONSA-N 497.345 4.009 0 40 JIAB CCOc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c1O 408871983 IRRHPRYMFRXPPY-PXNMLYILSA-N 495.326 4.368 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)S(C)(=O)=O)cc1C 409120531 WFWZQXHWSCWFNL-HXUWFJFHSA-N 479.602 4.199 0 40 JIAB Cc1cccc(COc2ccc(Br)cc2/C=C2/SC(=O)N(CC(=O)O)C2=O)c1 409137514 VOVGWIWMACIHMF-RQZCQDPDSA-N 462.321 4.457 0 40 JIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409169856 RJPMHQRKJIWCOO-VGOFMYFVSA-N 451.863 4.049 0 40 JIAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)c1ccc(C2CCCCC2)cc1 409336622 QPNHIUJQZWGFKO-RPWUZVMVSA-N 465.546 4.232 0 40 JIAB C[C@@H](NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2)[C@H](O)c1c(Cl)cccc1Cl 1545599253 NBOXZXMFIQOLFC-DMZKTXOQSA-N 452.334 4.356 0 40 JIAB O=S(=O)(c1ccc2c(c1)OC(F)(F)O2)N1CC[C@](F)(c2cccc(C(F)(F)F)c2)C1 1668768935 RCRHJQNUXCTJCI-MRXNPFEDSA-N 453.360 4.286 0 40 JIAB COc1cccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)c1OC 868459 NSLVKEWFRQMKIN-KRWDZBQOSA-N 461.312 4.009 0 40 JIAB CCc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C[C@@H]1CCCO1 891315 QYMQSEJMYJJJOK-FQEVSTJZSA-N 479.602 4.240 0 40 JIAB COc1ccc(C(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@H]2CCCO2)cc1 899971 SSYHYARDTVTCTR-HXUWFJFHSA-N 456.543 4.192 0 40 JIAB O=C(Nc1ccc(I)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1 1059645 CSQOHLUUCXBWFQ-UHFFFAOYSA-N 484.359 4.108 0 40 JIAB Cc1nc(NC(=O)c2ccc(Br)cc2)sc1C(=O)Nc1ccc2c(c1)OCCO2 1379053 AGPOHGLIDBVZFV-UHFFFAOYSA-N 474.336 4.490 0 40 JIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2660752 NZMYJZROQZFUGG-UHFFFAOYSA-N 497.646 4.050 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(F)cc2)c(=O)c2ccccc21)Nc1ccc(F)c(Cl)c1 2691442 ABUSTMPVNMBOST-UHFFFAOYSA-N 488.899 4.405 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(F)cc2)ccc1Cl 3320164 ARBDHGTVMOHAGO-UHFFFAOYSA-N 461.898 4.344 0 40 JIAB CCCN(CC(=O)Nc1cccc(Br)c1)CC(=O)Nc1ccc(F)c(F)c1F 3584843 FEFGUOLLTSDSHQ-UHFFFAOYSA-N 458.278 4.156 0 40 JIAB O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccc(F)cc1 3642189 QQCUNTUDGCZNBD-UHFFFAOYSA-N 458.898 4.292 0 40 JIAB Cc1cc(C)c2cc(CN(CCCN(C)C)C(=S)NCCc3ccccc3)c(=O)[nH]c2c1 6301279 DACJEVLBYNBJTL-UHFFFAOYSA-N 450.652 4.016 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)NC(c1ccccc1)c1ccccc1 8829679 IFMYVLNFPJDVJJ-DEOSSOPVSA-N 482.536 4.070 0 40 JIAB CCCN1C(=O)[C@]2(c3cc(Br)ccc31)c1[nH]c3ccccc3c1CCN2C(C)=O 8878626 IKHQMVAUFRDENE-QHCPKHFHSA-N 452.352 4.335 0 40 JIAB biogenic C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)c2C(N)=O)C1 8901896 ZYTWRFYJVYANGO-NSHDSACASA-N 473.649 4.358 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(C(=O)Nc4nccs4)cc3)cc2C1=O 8909507 MLWVBIUMYRMOJZ-UHFFFAOYSA-N 462.531 4.290 0 40 JIAB C[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 9095014 YFDMMSUYCMQPNJ-MRXNPFEDSA-N 456.951 4.497 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3cccc(N4CCCC4=O)c3)nnc2-c2ccncc2)cc1 9157811 ABEIDLFZYUDGBD-UHFFFAOYSA-N 485.569 4.440 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9236249 UHQPBAFCSFSCEZ-LEWJYISDSA-N 489.532 4.269 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(F)cc2)cc1 9238413 RVEQQJUXRMLQGO-RTWAWAEBSA-N 461.522 4.491 0 40 JIAB COc1ccc(C(=O)Nc2ccc3oc(C)nc3c2)cc1S(=O)(=O)N(C)Cc1ccccc1 9335776 CKVIAHMQFURJBW-UHFFFAOYSA-N 465.531 4.218 0 40 JIAB COc1ccc2c(CC(=O)Nc3sc4c(c3C(=O)N3CCOCC3)CCCC4)coc2c1 9349159 MXOPSJKIMVZCIR-UHFFFAOYSA-N 454.548 4.035 0 40 JIAB COc1cc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)cc(OC)c1OC 9365282 WXDGGOUBEWJDDO-UHFFFAOYSA-N 488.591 4.164 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCc4ccccc43)s2)cc1 9366391 GKLLKKZEKJDSFU-UHFFFAOYSA-N 454.577 4.261 0 40 JIAB Cn1c(CCNC(=O)c2ccccc2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21 9410338 BKOHLDBXTXKBON-UHFFFAOYSA-N 468.966 4.000 0 40 JIAB Cc1ccc(OC[C@@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C 9434026 WMRAZWDTLZRELG-QHCPKHFHSA-N 472.585 4.205 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)C1=O 9481679 ZLIGPNCRQSCZCN-RCZVLFRGSA-N 479.627 4.227 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)cc1 9503105 PVLIZTSMZGYEBG-UHFFFAOYSA-N 489.959 4.486 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cc(-c2ccccc2)n[nH]1 9510465 LIZDKXFRBOJYOL-UHFFFAOYSA-N 460.350 4.087 0 40 JIAB COc1ccc(C(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)cc1S(=O)(=O)N1CCCC1 9590844 LTCUYPALVKWOFA-UHFFFAOYSA-N 486.619 4.374 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 9631822 PLKKHAFVLWTSFK-UHFFFAOYSA-N 467.551 4.024 0 40 JIAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1 9635463 JMPHZEFJEYYRHT-UHFFFAOYSA-N 479.602 4.416 0 40 JIAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 9716230 WITMRPBQXUGIOW-UHFFFAOYSA-N 475.419 4.135 0 40 JIAB COc1cc(C(=O)N(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 9730470 ZCHKPKUJIYZRDT-MRXNPFEDSA-N 488.993 4.408 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1F 9739415 BONAGDLNDJYSSD-UHFFFAOYSA-N 488.921 4.228 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc1OC 9750494 SAHHGFAVPASXTN-MRXNPFEDSA-N 495.557 4.070 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1N1CCOCC1 9885096 WDIIELJKRHHRHY-UHFFFAOYSA-N 492.630 4.267 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc(Cl)c1OC 9972685 ISKBJVZCAJAAIK-NDENLUEZSA-N 486.977 4.369 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(C(C)=O)cc1)CC2 10025731 BNXCNSKUJQGOIE-HSZRJFAPSA-N 457.573 4.304 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1 10445217 ULGOPGNNPQMPQM-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB COc1cc(NC(=O)CNc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c(OC)cc1Cl 10843382 BQMMLYQEQVZATG-UHFFFAOYSA-N 489.981 4.233 0 40 JIAB O=C(NCc1ccc(NC(=O)C2CC2)cc1)C1CCN(C(=O)c2cccc3ccccc23)CC1 10904051 QGVZOYIRTBCWOT-UHFFFAOYSA-N 455.558 4.357 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc(C)nc3c2cnn3C(C)C)c1 10968070 UYJRNSFUEJINBC-UHFFFAOYSA-N 457.600 4.220 0 40 JIAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2c1 11122900 ZTEFFUGELUDKDN-UHFFFAOYSA-N 472.994 4.219 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4C3)ccc12 11866940 GBHPWWJUMFPQSY-RBTNQOKQSA-N 461.558 4.225 0 40 JIAB biogenic Cn1c(SCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)nnc1-c1ccccc1F 12549211 IMBDYGUIUFGJQI-UHFFFAOYSA-N 477.569 4.337 0 40 JIAB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1C 12588922 NWUYXXKYVSOYRE-AWEZNQCLSA-N 495.527 4.358 0 40 JIAB CCN1CCN(C(=O)[C@@H](C)Sc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)CC1 12607418 IZQSMKAZELASSR-GOSISDBHSA-N 470.042 4.156 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1)c1cccc(Cl)c1 12631990 UNOUNWOUIBTFAL-QGZVFWFLSA-N 456.015 4.486 0 40 JIAB COc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)N4CCCCCC4)CC3)s2)c1 12751533 CZCNYNOMIUWRNL-UHFFFAOYSA-N 489.667 4.024 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 12976178 XTLXSMBFZGHDOM-OAHLLOKOSA-N 498.432 4.125 0 40 JIAB COC(=O)c1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)sc2c1CC[C@H](c1ccccc1)C2 13580079 JXHBEPATNBWZAM-AWEZNQCLSA-N 461.495 4.306 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13681008 JWEWFENBJMZREX-HNNXBMFYSA-N 484.405 4.132 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CNC(=O)c3ccc(C(F)(F)F)cc3)cc2)cc1 14168083 XUSDFINARFEFIM-UHFFFAOYSA-N 471.435 4.335 0 40 JIAB Cc1cc(NC(=O)[C@H](c2ccccc2)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)no1 14329337 OPWVXIIMEGHOMW-DEOSSOPVSA-N 461.518 4.029 0 40 JIAB COc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)cc(OC)c1 15783488 KLERHBXCEGVNEJ-QHCPKHFHSA-N 486.553 4.407 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CN(C(C)C)CC3)cc1 15880206 ONKGUPDABOQQOF-UHFFFAOYSA-N 498.674 4.373 0 40 JIAB COc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1CC(C)C 15931443 XEAZVKZHKGTYFJ-IZHYLOQSSA-N 487.647 4.135 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 18212554 ATOMMCWASRSZKO-VQTJNVASSA-N 482.330 4.335 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c12 19236431 MBBKWNBYXTWUKD-AREMUKBSSA-N 489.668 4.368 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236532 HNASHSYFWPMBMO-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB O=C(Nc1ccccc1C(=O)NC[C@@H]1CCCO1)c1ccc(CN2CCc3ccccc3C2)cc1 20242009 STJYCMAECUFWPQ-VWLOTQADSA-N 469.585 4.406 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)c1 22325385 LVWVVUKLINEECA-HUUCEWRRSA-N 456.568 4.188 0 40 JIAB Cc1ccc(NC(=O)c2cnccn2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 22896833 ASWKSXKXIGDTCA-UHFFFAOYSA-N 450.492 4.153 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 22921794 JNBBHZMLRLMOKP-UHFFFAOYSA-N 468.598 4.234 0 40 JIAB Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 25965716 ROEHLAJEVQEZIC-UHFFFAOYSA-N 471.579 4.261 0 40 JIAB CC(C)OC(=O)N[C@H](Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(Cl)(Cl)Cl 32704080 QXFMMAGCUIKJDL-HNNXBMFYSA-N 481.789 4.125 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCN(Cc4csc(-c5ccsc5)n4)CC3)cccc2c1 32906762 PSBOMUKYIXUGBL-UHFFFAOYSA-N 470.645 4.235 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 35374464 ULEDRDXPEYODTR-UODYQJQCSA-N 488.540 4.373 0 40 JIAB COc1ccc(CNC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 35399970 UJJHAOIRPCBNMD-UHFFFAOYSA-N 466.541 4.033 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OC(F)(F)O2 36775526 KKEGCASJVQCANJ-UHFFFAOYSA-N 477.445 4.096 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@@H](c3ccc(Cl)cc3)C[C@@H](c3ccc(Cl)cc3)N2N1 38198262 DHJFIYVUVFDHMH-MSOLQXFVSA-N 474.348 4.083 0 40 JIAB O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)[C@@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1 40074004 MXIVAOJXLUDSGE-IBGZPJMESA-N 471.348 4.225 0 40 JIAB C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 40389049 QPGRGYJGQALLCH-JXFKEZNVSA-N 473.533 4.006 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c(F)c1 40400339 KAPPKDIMANEHKJ-CYBMUJFWSA-N 475.402 4.044 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)S(C)(=O)=O)cc1 44839777 WUPAPYAWTQBZSU-JPYJTQIMSA-N 462.612 4.152 0 40 JIAB CNC(=O)c1cnc(/C=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)[nH]c1=O 58304539 QYMJGUBQPCGRKQ-XBXARRHUSA-N 460.317 4.194 0 40 JIAB CCOc1cc(C(=O)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc(OCC)c1OCC 60064270 ISAAXTMVZRGWFP-UHFFFAOYSA-N 471.550 4.090 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccc(Br)cc1)c1ccccc12 67261338 GWYJDJUBTAKGHN-UHFFFAOYSA-N 494.374 4.485 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1ccccc1F 67291088 CLGAOMYQKGWKBH-UHFFFAOYSA-N 463.490 4.043 0 40 JIAB Cc1c(C(=O)NCc2ccc(F)cc2Cl)cnn1-c1ccc(-c2nc(C(C)C)no2)cn1 71768691 TVSIPIGBSNNMAC-UHFFFAOYSA-N 454.893 4.472 0 40 JIAB CN1C(=S)S[C@@H](N2O[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]2c2ccc(Cl)cc2)C1(C)C 102671458 QIRZFAXCHZGXTJ-XKGFGPFHSA-N 488.034 4.255 0 40 JIAB CSc1ccc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(CC(=O)c3c[nH]c4ccccc34)c2=O)cc1 105791672 XVPUMCZCMMAZCL-SUQYBGNLSA-N 490.650 4.220 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 216286403 FLHDSNCPAMTMLK-UHFFFAOYSA-N 472.994 4.344 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)c2ccccc12 222590924 XOFLWHJHXFPGSY-UHFFFAOYSA-N 489.764 4.495 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222850726 YEGFBRWSULZGOL-UHFFFAOYSA-N 489.041 4.126 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223037495 WQPXGPUXSPVEPS-NRFANRHFSA-N 479.440 4.361 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223251953 LNTQHZHDWVJHAV-PKTZIBPZSA-N 464.591 4.052 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223252006 LNTQHZHDWVJHAV-XZOQPEGZSA-N 464.591 4.052 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCCN1CCOCC1 223379335 VLGZOYBWDHNYIN-RRPNLBNLSA-N 489.689 4.395 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(COC)c2)c2ccccc2)cc1 223742967 QNXHZJZJGICIQZ-UHFFFAOYSA-N 454.548 4.066 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1 223775647 IXHYIGJICSNDNM-AREMUKBSSA-N 460.574 4.159 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1 223988245 XVGBYBZCQBDRPT-RPBOFIJWSA-N 468.586 4.462 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1C 224621376 DXOTZMBKZBFZDA-INIZCTEOSA-N 476.649 4.240 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)ccc1OC 225301144 MRFTWHALKTYQJW-ZEQRLZLVSA-N 479.606 4.235 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)s1 225602422 TYVGSPYAMGLHRK-UHFFFAOYSA-N 480.612 4.322 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)C)c(Br)c1 225661110 YDBVHFMMBRATIT-QGZVFWFLSA-N 491.426 4.341 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@@H]3CC(C)(C)Oc4ccc(OC)cc43)ccc21 225733518 RTEXXMAPANFKKN-QGZVFWFLSA-N 462.593 4.062 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N(C)c1ccc(F)cc1)Cc1ccccc1 226067071 DNUODWNVRRATAW-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB Cc1cc(OCC2(CC(N)=O)CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)ccc1Cl 257209346 BQAWOLSRZOXRJE-UHFFFAOYSA-N 471.406 4.027 0 40 JIAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 257314751 UYHRMYBGVPVPRP-HXUWFJFHSA-N 491.824 4.372 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3F)c2)cc1 408553032 UROLXYQNGBDMQH-UHFFFAOYSA-N 472.494 4.064 0 40 JIAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408560024 BOOOHNCBWADXBP-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc(OC)c1OC 408573332 BLJNOOWYDMCUBR-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB CCOCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408591626 JTSBCIUSLKBKOV-UHFFFAOYSA-N 489.421 4.049 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F 408593869 QIRWOKVTSJLOTP-UHFFFAOYSA-N 456.486 4.206 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408660169 WJXXGIYYAOFAGY-IEBWSBKVSA-N 454.885 4.061 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)cc1 408661538 XGNDEDKKFYBURF-ZEVBXJOLSA-N 482.964 4.398 0 40 JIAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 408664617 RQMZITGWMZXMNI-UHFFFAOYSA-N 475.339 4.169 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)c1 408665873 QTGWDQVAXHBRLS-HYLPIGKTSA-N 486.568 4.309 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@@H]2C1 408673840 XUCKSURRDXMULZ-YAJHFMINSA-N 480.948 4.224 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3C)CC2)cc1 408694097 BHQGICMCBWYRTG-UHFFFAOYSA-N 478.705 4.167 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccco2)c2cccc(C)c2)cc1 408927113 SPTLVMHCAFQEHF-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)ccc1O 409214900 YMBLXSOATOVRHR-FRKPEAEDSA-N 497.754 4.492 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2C)cc1 409358588 MFYNLTBYJWZJFB-UHFFFAOYSA-N 488.411 4.106 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1Cl 409407927 AZOAOCJOOLDTQD-UHFFFAOYSA-N 490.965 4.443 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc(F)c(Cl)c3)CCO2)C1=O 643555766 BNLJCMULDNOVBE-AREMUKBSSA-N 488.987 4.344 0 40 JIAB O=C1CN(Cc2cccnc2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1 643566850 YEBRGDYNIBBNJD-UHFFFAOYSA-N 453.926 4.377 0 40 JIAB COc1cccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3ccccc3OCC2)c1 2037980854 KFUHXXAIKIRVMA-AOYPEHQESA-N 452.595 4.380 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2c1C 874643 SQSHODIYYHYQRG-UHFFFAOYSA-N 482.625 4.205 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 926479 VAQZFPINQIEANP-UHFFFAOYSA-N 474.609 4.488 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccncc1)N(C(=O)Cc1cccs1)c1ccc2c(c1)OCO2 1333784 NNCCITSKUQCXPG-XMMPIXPASA-N 463.559 4.248 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)cc1C 1339481 OYVDAVPNCINWFT-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB COc1cccc(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1 1430633 UYCMXURVRLHQSO-XMMPIXPASA-N 466.331 4.465 0 40 JIAB COC(=O)[C@@](O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F 2289277 YPHKJTHYLVJHBK-SFHVURJKSA-N 495.306 4.352 0 40 JIAB C[C@H](C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2331123 OBTOTBSUBPXLHS-VFNWGFHPSA-N 463.331 4.339 0 40 JIAB O=C(Nc1ccc(Br)cc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2620250 IDLDKUSARFRYAB-UHFFFAOYSA-N 455.349 4.405 0 40 JIAB O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)S(=O)(=O)c1ccccc1C(F)(F)F 2637599 DAAYAWJFCATXTB-UHFFFAOYSA-N 459.442 4.429 0 40 JIAB O=C(NCc1cccs1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1 2645525 NBNQABHWTAYGIQ-DEOSSOPVSA-N 462.596 4.333 0 40 JIAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1cccnc1 3347751 ACJSPVMMRYJSBH-UHFFFAOYSA-N 478.603 4.344 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)c1cc(OC)c(OC)cc1OC)oc1ccccc12 3392855 DBJATRUOAIEEKN-UHFFFAOYSA-N 465.458 4.416 0 40 JIAB O=C(COC(=O)CSCc1cccc(Cl)c1)Nc1ccccc1I 3404367 KAEBKQFMTBKEPY-UHFFFAOYSA-N 475.735 4.360 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 6547687 IKXVMYYJOONFSX-AREMUKBSSA-N 489.576 4.238 0 40 JIAB Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)n1 8623158 XXPNNHIMEADUND-SCTDSRPQSA-N 472.431 4.100 0 40 JIAB biogenic,in-vitro C[C@@H](NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C12CC3CC(CC(C3)C1)C2 8687241 DTUJTTBFHXXPDI-WLTMPEDNSA-N 499.655 4.484 0 40 JIAB aggregator CCOc1c(OC)cccc1[C@H]1CN2C(=O)CN(CC(C)C)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 8789553 SVZSZACYYQDDAL-NGOKVRLYSA-N 475.589 4.263 0 40 JIAB biogenic COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)c(Cl)c2)cc1 8902012 DFBJKYGMGOMDES-UHFFFAOYSA-N 485.993 4.390 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)COc2ccc(Br)cc2)c1 9127881 AOBHEPOSKCKDSG-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB O=C(CSc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9254887 WJUPOKHVWSELTM-UHFFFAOYSA-N 481.393 4.251 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 9301918 VERPDCFTNATWRQ-HSZRJFAPSA-N 474.604 4.352 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2OC)ccc1OC 9315368 UFBUGKZSDBHGJF-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB COc1ccccc1N1C(=O)c2ccccc2N[C@H]1c1ccccc1OCC(=O)N1CCCC1 9339410 AOGVSEYNHINNIR-AREMUKBSSA-N 457.530 4.468 0 40 JIAB COc1ccc(/C=C/c2ccnc(NS(=O)(=O)c3ccc(NC(=O)C(C)C)cc3)n2)cc1 9356541 ZNQXNMWVVQNRIQ-QPJJXVBHSA-N 452.536 4.051 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(C)c1 9390961 BGCLIJLPTBKQMQ-BALBBAFXSA-N 482.650 4.452 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(Cc4cccs4)n3C)cc2)cc1 9393278 BARIZYNAOGSOMG-UHFFFAOYSA-N 493.614 4.459 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1CCN(C)C)C(=O)Nc1cccc(C(F)(F)F)c1 9479351 AILCVYIRXCTABK-AWEZNQCLSA-N 464.513 4.096 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)cc1S(=O)(=O)N1CCCC1 9585962 CHYJCYAXPIROPL-UHFFFAOYSA-N 479.530 4.134 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1C 9640774 SXLXMJFSJSJNFS-UHFFFAOYSA-N 458.547 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCCC3)cc2)cc1 9670393 MYWLXOFHEBMQCJ-QHCPKHFHSA-N 483.659 4.449 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9983573 UCEUKJPOADNDPE-VXGBXAGGSA-N 493.919 4.430 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1nnc(-c2ccccc2)o1 10021520 LZNYWWPNNGAHKN-NTCAYCPXSA-N 467.547 4.058 0 40 JIAB COc1ccc(NC(=O)c2ccoc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12544824 RZBIQJDAPAENNB-UHFFFAOYSA-N 451.298 4.104 0 40 JIAB COc1cc(NS(=O)(=O)c2cc(Br)ccc2Br)cc(OC)c1OC 12630300 XQCZWPSXAZEGAT-UHFFFAOYSA-N 481.162 4.038 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)C(=O)NC1CCCC1)[C@@H]1CCCc2ccccc21 12641303 LOPRFPACDQGOLQ-GGAORHGYSA-N 465.594 4.200 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C)cc1 12749156 OPVJRYZCNRUZMO-UHFFFAOYSA-N 480.512 4.123 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CN1CCCC[C@@H]1c1nc3ccccc3s1)CC2 12752920 DHKYQPRFJFXKGL-HXUWFJFHSA-N 451.592 4.425 0 40 JIAB CCOCCCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2sc(C)c(C)c2c1=O 12784597 NYZJQHOJYQPGIH-RVKKMQEKSA-N 465.685 4.487 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(NC(=O)c2cnccn2)c1 12816393 ANUYGHWDSOJIKI-UHFFFAOYSA-N 460.943 4.205 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)C1=O 12879655 IBRWYAGHXJAGPC-HMILPKGGSA-N 471.557 4.093 0 40 JIAB CC[C@H](C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1Cl)c1ccccc1 13096953 AVAUDLFNTUEVSK-SFHVURJKSA-N 466.987 4.046 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500635 IAHAHKQNCYDOBU-UPVQGACJSA-N 464.614 4.144 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506073 HABIEBPQAZGKLP-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1C 13612552 UITICQLFBSGJJV-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(C)cc1)S(C)(=O)=O 13713259 BCXKMFJNIQRLPJ-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)c3cccc(NC(=O)C(C)C)c3)s2)CC1=O 13944513 CHSOCFQYJQSSCJ-QGZVFWFLSA-N 463.563 4.214 0 40 JIAB COc1ccc(-c2csc3ncn(C[C@@H](O)COc4ccc(Br)cc4)c(=O)c23)cc1 14303771 RICSPXMDODQKIV-MRXNPFEDSA-N 487.375 4.336 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc32)cc1 14361490 KSHURGYETIVMEM-UHFFFAOYSA-N 478.599 4.414 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1 14792908 KJWBOBVLSNZHMS-LJQANCHMSA-N 477.586 4.214 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)cc2)C[C@@H](C)O1 14861988 TZXOAZMTYPJJMD-HDICACEKSA-N 490.585 4.280 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)cc1Cl 15433858 OAOOBFBMYZYZEU-IYBDPMFKSA-N 481.014 4.300 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(OC)c4)c3)nc2s1 15771930 JMVYODPECLBSQM-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CCCCC1 15971416 WBSYZTWNFIGSSA-OKFIXCSWSA-N 457.640 4.015 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3)CC2=O)cc1 16903211 FAAAWRJWDHKUJN-CTNGQTDRSA-N 457.530 4.005 0 40 JIAB CCCC(CCC)C(=O)Nc1cc(C)nn1-c1nc(O)c2cnn(-c3ccc(F)cc3)c2n1 17269719 RBKAWDUTYPCSKQ-UHFFFAOYSA-N 451.506 4.309 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19818237 BUHSWVJNQCADOP-XZOQPEGZSA-N 465.550 4.215 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(Cl)cc1 20007412 QDEVCJOJPOPXGI-AVRDEDQJSA-N 487.021 4.424 0 40 JIAB C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Nc3cccc(F)c3)[C@@H](C)[C@@H]2[C@H]1O 20467354 NOXKTDUFFQKHCX-CHYNBCOXSA-N 459.606 4.398 0 40 JIAB biogenic,in-vitro CCOc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 20495612 QEQWLERPZSYRET-SFHVURJKSA-N 498.601 4.419 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3nc(C)ccc3c2=O)cc1 20579668 WHRKKBUNODGMOM-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)sc(C(N)=O)c1C 20921529 XWGHNFDJSICVNL-UHFFFAOYSA-N 494.645 4.040 0 40 JIAB COc1cccc(CNC(=O)[C@H](C)SC2=Nc3ccccc3C3=N[C@@H](CC(C)C)C(=O)N23)c1 21644386 XDXFVEDGMPUIRO-KKSFZXQISA-N 464.591 4.138 0 40 JIAB CCc1ccc(N2C(=O)N(CC(=O)NCCCc3ccccc3)c3ccccc3S2(=O)=O)cc1 21657812 IBERJYURDYMSTF-UHFFFAOYSA-N 477.586 4.133 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3cc(Cl)c(OC)cc3OC)C2)cc1 21703690 XYGNJHREJLAJFL-QFBILLFUSA-N 458.942 4.082 0 40 JIAB COc1cccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)n2)c1 21939987 YVQJJSALQYRSRJ-OAHLLOKOSA-N 478.368 4.076 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1 22627052 SLFSTJCUKKQQQJ-JOCHJYFZSA-N 463.607 4.111 0 40 JIAB Cc1cccc(N(Cc2ccccc2)C(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)c1 22789087 KXFMCSZIBCOIQG-UHFFFAOYSA-N 484.644 4.401 0 40 JIAB CN(Cc1ccc(Cl)nc1)C(=O)c1cc(S(=O)(=O)NCCOc2ccccc2)ccc1Cl 23892271 FBADQTVLOOSKBN-UHFFFAOYSA-N 494.400 4.018 0 40 JIAB Cc1ccc([C@]2(O)NC(=O)N[C@H](c3ccc(-c4ccc(F)cc4)o3)[C@@H]2C(=O)C(F)(F)F)cc1 27754307 JYZXWPQFYDDGIJ-WOIUINJBSA-N 462.399 4.341 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@@H]32)cc1C 32640846 CSHYWAATGQAHSO-OALUTQOASA-N 465.438 4.341 0 40 JIAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc23)c1 33262575 PMYFTMZTIZHMNA-UHFFFAOYSA-N 491.960 4.496 0 40 JIAB COc1ccc(-c2nc3s/c(=C/c4cn(-c5ccccc5)nc4-c4ccccc4)c(=O)n3n2)cc1 33448221 OWWQSJJTWQOENK-XQNSMLJCSA-N 477.549 4.227 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@H]3C(=O)c3ccccc3)o2)cc1 35099439 YFXBGKAKTNERBM-QTEQDKRBSA-N 472.419 4.253 0 40 JIAB O=C(c1ccsc1)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)CC1 40062647 YPHJHBQFQDWRTE-SFHVURJKSA-N 455.605 4.422 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccnc1SC1CCCC1 40156636 BNEBIBCINIQPAE-UHFFFAOYSA-N 482.027 4.043 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccccc3)CC2)c(C)c1 56946290 UDKMYRLNSMWMGY-QHCPKHFHSA-N 453.608 4.047 0 40 JIAB CC[C@H](CNS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1)c1ccccc1 58011325 NJPQRRUSIBFDMS-CQSZACIVSA-N 452.363 4.011 0 40 JIAB COc1cc(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)ccc1OC1CCCC1 59298736 SLNCBYZZMIXUNX-PXLXIMEGSA-N 466.559 4.483 0 40 JIAB CCn1c(CN[C@H](C)c2ccc(Cl)c(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 62681093 ODCOWOVLZRLFHB-OAHLLOKOSA-N 497.448 4.235 0 40 JIAB COC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)cc1 67292359 GQCGMBQZHMLBKU-PPFHAMGKSA-N 485.334 4.123 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1Sc1ccccc1 69520005 AVRXMPQAOOXAMH-UHFFFAOYSA-N 484.599 4.120 0 40 JIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccc(NC(=O)NC[C@@H]2CCCO2)cc1 69948222 WWQYDOMNFBSGDN-SFHVURJKSA-N 470.476 4.492 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(CN3CCc4ccccc43)cc2)CC1 71850271 LWQHMAIQCZPXQQ-UHFFFAOYSA-N 483.568 4.469 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(Cc3nnnn3-c3ccc(C(F)(F)F)cc3)C2)cc1 78733157 HWLXXNNPQDEQBF-QGZVFWFLSA-N 473.503 4.023 0 40 JIAB COCCN(CCOC)C(=O)c1ccc2onc(-c3csc(-c4ccc(OC)cc4)n3)c2c1 96037886 ONTMYRKKKLXIMM-UHFFFAOYSA-N 467.547 4.362 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc(OC)c1OC 96115844 VFFKJRZUWBYCQG-INIZCTEOSA-N 490.464 4.338 0 40 JIAB biogenic Cc1nc(-c2nc(C(=O)NCc3cccnc3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155192 YBLIJKOAAKPLDX-UHFFFAOYSA-N 458.472 4.158 0 40 JIAB O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 96905388 GGFNWONEDKYATN-QGZVFWFLSA-N 489.567 4.238 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1 100564399 DBWUIZGNBARRLJ-NDOVRCRJSA-N 481.596 4.223 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(Cl)ccc4n3C)cc2)C1 100861022 FTSBXRIWXQDXOX-ZMCBVEOSSA-N 464.012 4.055 0 40 JIAB Nn1c(SCC(=O)/N=c2/sccn2Cc2ccccc2Cl)nnc1-c1cccc(Cl)c1 104473376 MGWBAZQZLVERNJ-LYBHJNIJSA-N 491.429 4.097 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1ccccc1Cl)Nc1ccc(Br)cc1 138925275 FTUKOWZSQKRWHY-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB CCSc1c2c(nn1Cc1ccc(-c3ccc(F)cn3)cc1)N1CC(C)(C)N=C1N(C)C2=O 143984625 QJODRMZIVBJSMT-UHFFFAOYSA-N 464.570 4.285 0 40 JIAB in-vitro CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1Cl 222571876 YMCJVECKAIBBIL-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB O=C(NCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223142039 PZXBXRPXELUADZ-XMMPIXPASA-N 485.411 4.285 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223179308 BAWIOSBIIYFWAD-FQEVSTJZSA-N 478.614 4.398 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCCC1 223231822 HDTXPKFBPYZEMH-UHFFFAOYSA-N 474.633 4.354 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(F)cc1)S(C)(=O)=O 223283042 SBIQSEFJMCQIOG-QGZVFWFLSA-N 480.612 4.153 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223536366 DDDMQLNWJHWPDZ-CQSZACIVSA-N 453.764 4.035 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(Cl)c2)c2ccccc2)cc1 224126043 VUNNLFOJLQZCTE-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NCCSC1CCCC1 224126875 OGZNKRSBECTHPY-UHFFFAOYSA-N 497.480 4.436 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1OC 224330960 DYRDJMCUQMGEPQ-DEOSSOPVSA-N 478.564 4.379 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCC4)cc3)Oc3ccccc32)cc1 224912869 VCHPLJYUYYMZKJ-VWLOTQADSA-N 477.586 4.190 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224932169 JJTOSOHVIYJTEB-FQEVSTJZSA-N 453.967 4.263 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225118591 BXCBRJMJIYCFQY-HSZRJFAPSA-N 457.574 4.442 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225544039 IXWVNOYBBMCODQ-IBGZPJMESA-N 467.056 4.099 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225948207 DJIWLXDLBTVEEQ-SJKOYZFVSA-N 471.804 4.061 0 40 JIAB CCN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc(Cl)cc1 226048978 XNJVHPNFLOIPLB-UHFFFAOYSA-N 495.432 4.171 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 245228332 QPIAALBRLDDQQW-RAKLQZGLSA-N 489.465 4.329 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)c1 257214688 CNBFDMMKGFNPIX-RUZDIDTESA-N 473.573 4.397 0 40 JIAB CCc1nccn1CCOc1ccc(CN2CCC(O)(COc3ccccc3F)CC2)cc1OC 257250353 JMESASKJMPANMI-UHFFFAOYSA-N 483.584 4.078 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCC[C@](C)(c3nc(C)cc(N(C)C)n3)C2)c1 257334602 YGQBMQXAAKQDNA-SANMLTNESA-N 460.582 4.192 0 40 JIAB Cn1c(=O)n(C)c2cc(N3CCN(c4ccccc4)CC3)c(NC(=O)c3ccccc3Cl)cc21 408527132 FBUYTYGAWNNECZ-UHFFFAOYSA-N 475.980 4.109 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(OC)c(OC)cc3C)C2=O)cc1 408549582 VEEUUACBCLLGQF-NDENLUEZSA-N 456.520 4.086 0 40 JIAB CCOc1cc([C@@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OCC(N)=O 408559923 XDXKYJIJTAWRSR-IBGZPJMESA-N 485.787 4.144 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)cc1 408617947 IBRRIPAXTQBQIJ-UHFFFAOYSA-N 477.630 4.156 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)CCc1ccccc1)C1CCCCC1 408620165 KIZBYBGYOGZHRO-OAQYLSRUSA-N 472.651 4.465 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccccc2)cc1OC 408628524 YMTNBWFLXYMDSR-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 408639874 HIZJKSAHZNHWQC-HTILJSPASA-N 486.568 4.106 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408640213 ICONQJVWCLNMLJ-FCEUIQTBSA-N 474.557 4.250 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660098 LGWQFXIOXVBXCJ-HJNYFJLDSA-N 474.557 4.250 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3C)c(C)c2)cc1 408674776 CJXVXESIJOCNIO-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)c(C)c2)cc1 408675412 YHUSORHUKNMGDS-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 408682096 IRUDIQWWUGSMBW-SFHVURJKSA-N 495.377 4.243 0 40 JIAB Cc1cc(C)c2nc3s/c(=C\c4cc(Br)c(O)c(Br)c4O)c(=O)n3c2c1 408721815 ZOBJLLGOKGBUGP-SDQBBNPISA-N 496.180 4.010 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409184888 OUXPRDWZDIFFAX-UHFFFAOYSA-N 466.647 4.279 0 40 JIAB COc1cccc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c1OCc1ccc(C(=O)O)cc1 409187063 LMYVJFFUUQHMRK-QRVIBDJDSA-N 486.549 4.360 0 40 JIAB O=C(Cc1cccc(F)c1)NC[C@@H]1CC[C@H]2CN(C(=O)c3ccccc3)c3ccccc3CN12 585110204 WOJDIGPSEBCSIH-DQEYMECFSA-N 457.549 4.178 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCCc1c[nH]c2ccccc12 604404397 MXSYAAUMIYFUNT-MHZLTWQESA-N 478.552 4.422 0 40 JIAB biogenic CCCn1cc(Cl)c(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)n1 643561417 KLTJXKNRFOUBKW-AREMUKBSSA-N 487.044 4.433 0 40 JIAB CCN1CCCCCN(C(=O)c2cc(C)n(C)n2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582908 OVVVCDPNOWEXKM-VWNXMTODSA-N 452.599 4.207 0 40 JIAB CC[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](CO)[C@@H]1CN(C)CCc1ccncc1 1772594959 LBCOFGVNIRCFDX-STZQEDGTSA-N 464.532 4.126 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCOC)Cc3ccccc31)N2CCC(C)C 2037942980 VUYBWWJDRARWOB-RPWUZVMVSA-N 457.659 4.468 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)cc1 793202 USQHXSYEPPEWKN-UZLBHIALSA-N 474.439 4.211 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3ccc(C)o3)n2)o1 886155 IHQAIRAVIKTGFO-DEOSSOPVSA-N 494.596 4.104 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3cccc(Cl)c3C)c(=O)[nH]c2c1 891941 FQNFGIFPHQGMJW-UHFFFAOYSA-N 472.950 4.483 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 1374075 PTWRFIOJTDDRFI-DEOSSOPVSA-N 472.549 4.465 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccccc1Cl 2056606 UWJNTYRQNRNQGV-SQWSFHKJSA-N 473.381 4.105 0 40 JIAB Cc1ccc(C(=O)N[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)C(C)C)cc1 3409319 RBGGBQKOCAYHJB-VWLOTQADSA-N 487.556 4.047 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)c2)cc1 3566555 WECRZNWEEHIFPR-UHFFFAOYSA-N 463.511 4.454 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(C)c4)cc3)CC2)cc1 4122871 LDJLIPOUQPDGMG-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 6193326 USQAOXWFNJDFBV-UHFFFAOYSA-N 464.679 4.406 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCO3 6446515 OIEPFSZOKDXZJS-UHFFFAOYSA-N 482.945 4.301 0 40 JIAB CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N(Cc1cccc(Cl)c1)[C@@H]1CCS(=O)(=O)C1 8684692 VUBXRJZIKYFDFR-INMHGKMJSA-N 450.815 4.447 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCc4cc(=O)n5cc(C)ccc5n4)nnc23)cc1 8826452 MNKWMJBPHJQOOC-UHFFFAOYSA-N 494.580 4.204 0 40 JIAB COCCn1c(SCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)nc2sc(C)c(C)c2c1=O 8850749 VYWIFTVAQWAITI-UHFFFAOYSA-N 486.619 4.400 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N([C@H](C)c4ccccc4)C3)cc2)cc1 8985296 SDXWEXOCVWFWHK-WIYYLYMNSA-N 457.530 4.496 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3O)[nH]n2)cc1 9014273 GZPAKLMBFXKQDT-GOSISDBHSA-N 468.579 4.296 0 40 JIAB COc1ccc(-n2c(SCC(=O)N(C)C)nnc2-c2cc(Cl)ccc2OC)cc1Cl 9120337 PFZZKSZIQORZKY-UHFFFAOYSA-N 467.378 4.439 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(NC(C)=O)c1 9226284 XTWSRBRSIALKKQ-UHFFFAOYSA-N 474.384 4.417 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3cc(C(F)(F)F)cc(Cl)c3=O)n2)c(OC)c1 9461532 IJWGVTZWUCQVBZ-UHFFFAOYSA-N 473.860 4.300 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9482008 JHQOBSUQWKBMOY-NRFANRHFSA-N 451.592 4.412 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 9486904 MICPEALAHBWCNR-HXUWFJFHSA-N 466.421 4.004 0 40 JIAB COc1cc(NC(=O)Cn2c([C@@H](C)NC(=O)c3ccccc3)nc3ccccc32)cc(OC)c1OC 9544890 RNDPDTHVIGPTPB-QGZVFWFLSA-N 488.544 4.192 0 40 JIAB O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2F)c1=O)NCc1ccccc1Cl 9617160 CUEQJLGSUPLUFT-UHFFFAOYSA-N 479.939 4.101 0 40 JIAB COC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2ccc(Cl)cc2)sc2c1CCC2 9662336 GPYWTLPRHNSXJC-KRWDZBQOSA-N 461.996 4.108 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc1 9690898 OGRQYZCHIPNWMK-UHFFFAOYSA-N 466.541 4.185 0 40 JIAB Cc1sc2nc([C@@H](C)Sc3ccc(S(=O)(=O)N4CCCCCC4)cn3)[nH]c(=O)c2c1C 9727656 MVGDBASMURWSCZ-OAHLLOKOSA-N 478.665 4.414 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc2c(c1)CCCC2 9727670 XDNBAIMFKPHFRT-LJQANCHMSA-N 498.645 4.005 0 40 JIAB Cc1ccc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc(Br)cc3)c2n1 9940673 GAVKTIQYZTWPRY-UHFFFAOYSA-N 494.320 4.476 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 9952778 KEALQJIRBFFRHT-RYUDHWBXSA-N 466.394 4.332 0 40 JIAB Cc1ccc(-c2csc3ncnc(N(C)Cc4c(C)nn([C@@H]5CCS(=O)(=O)C5)c4C)c23)cc1 10022624 IQBCCXIYNHTKAV-LJQANCHMSA-N 481.647 4.476 0 40 JIAB CCCCn1nnnc1Cn1c(CN2CCC(C)CC2)nc2scc(-c3cccs3)c2c1=O 10028407 VBJUEKJGAOCFSG-UHFFFAOYSA-N 483.667 4.253 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)cc2)c1 10787186 LNRQQBKWUQYZTD-SFHVURJKSA-N 462.502 4.205 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 11659473 JTTJMKGRSWFTFK-UHFFFAOYSA-N 491.928 4.499 0 40 JIAB CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21 12180524 HZPRMLGZWRSMDA-UHFFFAOYSA-N 456.589 4.257 0 40 JIAB CCOc1cc(/C=C/C(=O)OCC(=O)NC(=O)c2ccc(Cl)cc2)ccc1OCC(C)C 12542594 VZARIXSZJBMBIO-WUXMJOGZSA-N 459.926 4.287 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)C[C@](O)(c1nccn1C)C(F)(F)F 12548262 NSMWHTDCYWFASK-IBGZPJMESA-N 486.288 4.241 0 40 JIAB CN(C)[C@H](CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccccc1Cl 12790964 FNHJZIGHDMUPSR-LEWJYISDSA-N 456.011 4.162 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)C1CCN(S(=O)(=O)c2ccccc2)CC1 12989061 TYDRDASRPYVLAY-JOCHJYFZSA-N 458.580 4.194 0 40 JIAB COc1cc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)cc(OC)c1OC 13026119 UXGDUCRDIAZOET-QHCPKHFHSA-N 482.533 4.341 0 40 JIAB CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031438 NFMZPGJHNBROIL-AREMUKBSSA-N 489.576 4.360 0 40 JIAB Cn1c(-c2ccccc2)nn(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1=S 13072928 KNPBAACJWIITQZ-UHFFFAOYSA-N 468.936 4.465 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(F)cc2)ccc1Cl 13097955 KXDCNNFIMAAFRI-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13128423 MHDVLRALNWQUCT-FQEVSTJZSA-N 462.575 4.372 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 13500415 DOADQHMYMZNLAT-NOZRDPDXSA-N 494.640 4.407 0 40 JIAB CCC[C@H](c1nnnn1CCc1ccccc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501052 DLKUULCIMIVCRZ-RUZDIDTESA-N 488.636 4.100 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4cc5ccccc5o4)CC3)cc2)cc1 13568070 DRDSVPXAHHGHHI-UHFFFAOYSA-N 485.540 4.421 0 40 JIAB COc1cc(C2SCCS2)ccc1OC(=O)c1ccc(S(=O)(=O)NC(C)C)cc1 14780674 UGHJNEQGWFQJMS-UHFFFAOYSA-N 453.607 4.080 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 15951329 MIQRRVAJXSQNSH-HOTGVXAUSA-N 484.574 4.029 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ccn3n2)cc1 16841976 OZOMWOXBKPJXIM-UHFFFAOYSA-N 462.307 4.332 0 40 JIAB COc1ccccc1NC(=O)c1cn(Cc2ccccc2)cc2c(=O)n(-c3ccccc3)nc1-2 16973861 MLYLUNPACNMBHK-UHFFFAOYSA-N 450.498 4.448 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccccc1 17011950 HFARFMUMRHYPCS-UHFFFAOYSA-N 459.897 4.224 0 40 JIAB COc1cc(C(=O)NCc2cccnc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 17168871 BSWLHSCTQQUDIG-UHFFFAOYSA-N 459.424 4.057 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 18079362 OTZWAVCFJDTOAQ-AWEZNQCLSA-N 476.927 4.050 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c12 19236480 YNQVQTMYXPGNFJ-SANMLTNESA-N 462.557 4.019 0 40 JIAB O=C(C[C@H]1C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817549 ANCUXUFIDVLXJW-APWZRJJASA-N 458.440 4.151 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930957 CGQHQHCOXORWQZ-JTSKRJEESA-N 472.994 4.116 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20019397 WYJSDBJFNDZESN-SFHVURJKSA-N 470.616 4.143 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20019987 IFBBNFROASCOOX-LJQANCHMSA-N 468.575 4.369 0 40 JIAB Cc1ccc(F)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 20022006 UQVTYSIJQJSRAN-UHFFFAOYSA-N 454.523 4.211 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(C)c(Cl)c2)cc1 20236475 NFPQUWIZPVVPHG-UHFFFAOYSA-N 490.050 4.456 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cn(CC(=O)NCc3cccs3)c2n1 21654964 RRWLXFLZQWWNRO-UHFFFAOYSA-N 491.960 4.453 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 22536369 LYWKZGOVYNSIHX-SFHVURJKSA-N 486.565 4.224 0 40 JIAB CC(C)(C)c1csc(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n1 22630383 YKXIFTBIBUWDSG-UHFFFAOYSA-N 456.534 4.096 0 40 JIAB Cn1cc(C(=O)Nc2cc3c(cc2Br)OCCO3)c(-c2ccc3c(c2)OCCCO3)n1 23193385 PJVIUGHDILPGQI-UHFFFAOYSA-N 486.322 4.034 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)N1c2ccccc2C[C@H]1C 23230169 IBJFDOGBTWPZQG-IAGOWNOFSA-N 453.539 4.405 0 40 JIAB CCC(=O)c1ccc(OCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2CC)cc1 24696944 GXGGYRMFINJERK-UHFFFAOYSA-N 455.580 4.403 0 40 JIAB Cc1ccc([C@@](O)(CCNC(=O)N[C@H](C)c2ccc(NC(=O)C3CC3)cc2)C(F)(F)F)o1 26288741 WKQNXIGJWMDOPL-SZNDQCEHSA-N 453.461 4.137 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccccc2OCc2cn3cccc(C)c3n2)CC1 30699792 VFPKKHFXGDKXLO-UHFFFAOYSA-N 456.546 4.193 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(Br)cc12)N1CCN(C/C=C/c2ccccc2)CC1 32087725 HMXLMFGAVMXQAJ-ZMTJCJBESA-N 454.368 4.387 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1 32741333 QSHPMHGOLXQSHY-HSZRJFAPSA-N 458.587 4.208 0 40 JIAB COc1cccc([C@@H](NC(=O)CSc2nccn2-c2cc(C)cc(C)c2)c2nccn2C)c1 32899740 JMYBHHOTBGIYFX-HSZRJFAPSA-N 461.591 4.229 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3c4cc(OC)ccc4n(C)c3c(=O)n2CC)cc1 33287481 FGGDEEOZQPCVQR-UHFFFAOYSA-N 450.564 4.210 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2cc1Cl 33361118 YBPWLZPHVKDLNV-UHFFFAOYSA-N 482.989 4.415 0 40 JIAB CCOc1ccccc1NC(=O)Cn1nc2c(Oc3cccc(C)c3C)nc3ccccc3n2c1=O 35425226 WIHGTCKVXIDSDQ-UHFFFAOYSA-N 483.528 4.491 0 40 JIAB O=C(Nc1ccc(F)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 38487586 RBDAHOIUSMYVJW-UHFFFAOYSA-N 479.986 4.304 0 40 JIAB CCOc1cc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)ccc1OCc1cccnc1 40069366 KDQOTFJUYKAVMB-UHFFFAOYSA-N 479.964 4.311 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCC3)cc2)cc1C(=O)N1CCCCC1 44872626 RUGBCRKWRLICQF-UHFFFAOYSA-N 487.691 4.109 0 40 JIAB c1ccc(-n2ncc3c(N4CCN(CCOc5cccc6ccccc56)CC4)ncnc32)cc1 54290487 POBTVIGOTVJVKE-UHFFFAOYSA-N 450.546 4.170 0 40 JIAB COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 58004337 BQYDOVOZDQUEJN-OAQYLSRUSA-N 463.621 4.125 0 40 JIAB Cc1cc(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(C)n1[C@@H]1CCS(=O)(=O)C1 58160652 VIKXJXPNMNJQPT-LJQANCHMSA-N 471.648 4.137 0 40 JIAB CCOC(=O)c1sc2nc(CN(C)CC(=O)Nc3c(Cl)cccc3Cl)nc(N)c2c1C 62274664 FFIZSWUEXBJIBZ-UHFFFAOYSA-N 482.393 4.136 0 40 JIAB COc1ccccc1-c1nc(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cs1 62734751 XQKCUGJLIKUVGI-UHFFFAOYSA-N 494.020 4.340 0 40 JIAB CC(C)n1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccc2c(c1)OCCCO2 64986915 VJFLVKMPVLUJBU-UHFFFAOYSA-N 456.543 4.235 0 40 JIAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4cccnc4)CC3)n2)cc1 65130864 QVYKTBAQFDZCAL-UHFFFAOYSA-N 454.534 4.035 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc2cc(C)nc(-c3ccc(C(F)(F)F)cc3)n2c1=O 67226458 GBDHEOLTXGZQHC-UHFFFAOYSA-N 469.467 4.395 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)C1 68740003 LNERCNRETCDDLC-CYBMUJFWSA-N 486.288 4.119 0 40 JIAB O=C(C[C@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O)Nc1ccccc1 71285477 XHBPPGHGTQJTAG-XMMPIXPASA-N 457.574 4.123 0 40 JIAB COc1ccc([C@@H](NC(=O)C(=O)Nc2ccc(S(=O)(=O)C3CCCC3)cc2)c2ccccc2)cc1 72283145 RVHKBXTZRAIAER-VWLOTQADSA-N 492.597 4.256 0 40 JIAB O=C(Oc1ccc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O)c1ccccc1 101057184 LMBQKRVSUZOLHS-MOSHPQCFSA-N 477.339 4.439 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102738819 PLTMZYFNWVYZGZ-CMOCDZPBSA-N 473.508 4.028 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 118928141 MWUBEKFSCVGPKW-YWZFUYHMSA-N 462.627 4.316 0 40 JIAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 222792927 RMSKWDWTMRNESH-UHFFFAOYSA-N 456.995 4.351 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223036420 ZSGLBTRMHKPNSH-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCOc1cccc2ccccc12 223527170 FAYMPTZPWGMVBU-UHFFFAOYSA-N 478.545 4.369 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCCOc3cc(C)ccc3C)c2)cc1 224040176 YABYWJDHZHRSOZ-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224792359 QLLJQTFWJPJEPO-UHFFFAOYSA-N 488.949 4.150 0 40 JIAB Cc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 224804357 CABRUNHBXBGVKN-NSHDSACASA-N 471.391 4.445 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1C 225262933 HWIFUYWXJLWPLS-FTJBHMTQSA-N 498.612 4.338 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 225497271 VBHSVZKBTBZQRP-DEOSSOPVSA-N 474.623 4.008 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)C[C@H](Cc2cccc3cccnc23)C1 257223742 DYQNELIFSZHIBZ-CUBQBAPOSA-N 473.617 4.316 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)COc3ccccn3)C2)n1 257319412 VSIPXZWYQLFOIC-GOSISDBHSA-N 451.958 4.043 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)OCC)c2)cc1 408585371 FTLQLNANDMZORT-UHFFFAOYSA-N 450.513 4.021 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408661604 XLHXDJYYUOOQBJ-HDICACEKSA-N 471.340 4.493 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)c1 408665874 QTGWDQVAXHBRLS-LSAVBLLPSA-N 486.568 4.309 0 40 JIAB COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCCCCC1 408692991 AKAPXUVXSNJVRI-UHFFFAOYSA-N 483.055 4.435 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c(Br)cc1O 409166021 CCJBQODCTVSBTE-APSNUPSMSA-N 497.754 4.492 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(OC)c(O)cc3Br)C2=O)cc1 409177149 BZXXPPYTSQBVBQ-NVMNQCDNSA-N 491.363 4.401 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)CC(=O)N4)ccc2C)cc1 518273696 UJCLDQFVIBNNON-KRWDZBQOSA-N 463.559 4.090 0 40 JIAB C[C@@H](NC(=O)C(=O)N[C@H](C)c1nc2ccccc2n1C(F)F)c1nc2ccccc2n1C(F)F 556286722 OOGIHFBXXVYYEQ-VXGBXAGGSA-N 476.434 4.231 0 40 JIAB CCc1nccn1CCOc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OC 585270105 BVEWIECKKZJFCX-MUUNZHRXSA-N 497.611 4.468 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)COc3ccccc3)CCO2)C1=O 643557494 TTZOSZLKGQOYHD-LJAQVGFWSA-N 494.632 4.097 0 40 JIAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 960110 DHFJFKZTMAWHEE-FQEVSTJZSA-N 499.365 4.399 0 40 JIAB Cc1cc(C)c(NC(=O)CSCc2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)c(C)c1 1221422 NAODKIYFAXEHRR-UHFFFAOYSA-N 482.997 4.426 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)cc2)CC1 1255816 KUMMQZRMXGQBFD-UHFFFAOYSA-N 452.624 4.241 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)cc1 1289216 GGZLABMSUFSXMV-KRWDZBQOSA-N 472.497 4.238 0 40 JIAB COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N32)ccc1OC(C)C 2111016 WFFLSZLDOYIXSH-WXVAWEFUSA-N 475.589 4.305 0 40 JIAB biogenic CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)C[C@@](C)(CC)OC3 2403936 IJTMKXQPXKAOSO-RUZDIDTESA-N 484.670 4.071 0 40 JIAB O=C(CCCSc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2626264 HOMXGSIWHLKAKS-UHFFFAOYSA-N 485.616 4.398 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)cc2)nc(C)n1 3189107 ACOQYZSBSVEJMU-UHFFFAOYSA-N 486.553 4.378 0 40 JIAB CNc1ccc(Cl)cc1[C@@H]1c2ccccc2CCN1C(=O)c1cccc(S(=O)(=O)N(C)C)c1 3217841 IIGCCCGJTPCDSB-DEOSSOPVSA-N 484.021 4.420 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)OCC(=O)NCC(F)(F)F)c12 3341368 LHMPZCCDZXIYBP-UHFFFAOYSA-N 468.435 4.231 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C(C)C)c1 3369166 DPMNKLSPHSNERN-FQEVSTJZSA-N 475.517 4.499 0 40 JIAB CC(C)[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1 3376910 OZZAYOKERSSETA-ARKBFRDHSA-N 456.589 4.468 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1nc2ccccc2s1 3667318 FBFRPGJDLRDQDU-UHFFFAOYSA-N 483.640 4.400 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2nc(SC)ncc2Cl)cc1 8612025 LGKJXLMQQUMFFH-AWEZNQCLSA-N 455.005 4.057 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nncs2)c1 8692842 RWWXDWKIUGHASV-UHFFFAOYSA-N 469.013 4.138 0 40 JIAB O=S(=O)(Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(F)cc1 8746739 QVOFMBYKBBFFJN-UHFFFAOYSA-N 474.457 4.446 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)/C(=C/c3ccccc3)n3nnnc3C)cs2)cc1OC 8880409 LWJAHBCDPVZHEL-NDENLUEZSA-N 477.546 4.254 0 40 JIAB COc1ccc(-n2c(C)nnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1 9056630 CQRQQWKWSLPDEY-UHFFFAOYSA-N 489.605 4.300 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)N(c3ccccc3)[C@@H]3CCS(=O)(=O)C3)s2)cc1C 9056766 RHCPDVMCIZFTJY-LJQANCHMSA-N 488.660 4.211 0 40 JIAB COc1ccc(C(C)(C)C)cc1NC(=O)CNc1cccc(S(=O)(=O)N2CCCCC2)c1 9121155 KWUUCOVWOKOATQ-UHFFFAOYSA-N 459.612 4.218 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CC 9125800 MNBSXHJZARMDLJ-IBGZPJMESA-N 470.513 4.209 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1)c1cccs1 9216867 MQOOGSZPJADBQG-FQEVSTJZSA-N 492.626 4.174 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC[C@@H]1COc2ccccc2O1 9222843 OLZIXGVZHOGKMQ-HXUWFJFHSA-N 470.554 4.254 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(F)cc2)cc1 9238540 ZSVDHSSCHZDQAW-VXKWHMMOSA-N 459.550 4.468 0 40 JIAB Cc1cccc(-c2nc(CC(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cs2)c1 9257417 ZIZNCBYMTMPDGM-UHFFFAOYSA-N 463.559 4.267 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3ccc(NS(C)(=O)=O)cc3)C[C@H]2c2ccccc2C)cc1 9260321 GACIBCINAAMLSV-DEOSSOPVSA-N 483.615 4.215 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)c(C)c1 9275046 MJJDJFBFLDYJIY-UHFFFAOYSA-N 454.552 4.026 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc(OC)c1OC 9282681 BKDHSPDIPUNNMX-QFIPXVFZSA-N 458.470 4.272 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3cn(CC)nc3c(=O)n2CCc2ccccc2)cc1 9299918 WFTXPKSVDWFRTJ-UHFFFAOYSA-N 461.591 4.149 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)CC1 9343618 RCJJOZBFSXKSQP-UHFFFAOYSA-N 460.530 4.446 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(NC(=O)c2ccco2)cc1 9367445 OQTLZZBEZSOHEP-UHFFFAOYSA-N 468.516 4.042 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 9446239 RNLYFONFNWYTAM-UHFFFAOYSA-N 488.569 4.231 0 40 JIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9454630 JRFIPZSGYXAEBV-UHFFFAOYSA-N 491.598 4.091 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Nc3ccc(OC)c(OC)c3)c2)cc1 9507214 PYSJLYLFXKZHIL-UHFFFAOYSA-N 484.574 4.488 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCCO2)nc2ccsc12 9512587 QZNAYPQUJBMGDB-CQSZACIVSA-N 459.984 4.368 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 9575559 ONZJJSAJRMCGKU-GDLZYMKVSA-N 477.520 4.477 0 40 JIAB COc1ccc(C(=O)NCCc2nnc3ccc(SCc4cccc(Cl)c4)nn23)cc1 9578651 WKCBRRNUOCITDT-UHFFFAOYSA-N 453.955 4.051 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@H](C)c1ccc(F)cc1 9702689 QPJXQNNROVAXIP-HZPDHXFCSA-N 466.509 4.177 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)nc2s1 9724223 KMSQIUBOEVJZQQ-UHFFFAOYSA-N 474.999 4.165 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCCO2 9778090 RGBJFTCSJFCHSC-INIZCTEOSA-N 491.548 4.209 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21 9797883 AEVYTHCQPQYETI-UHFFFAOYSA-N 467.518 4.031 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)cc1OC 9855550 JUVYCGCYXUIBAS-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB COc1ccc(C(=O)n2nc(NCc3ccc(F)cc3)nc2NCc2ccc(F)cc2)cc1OC 9907519 VXXHCQOJLOPEMW-UHFFFAOYSA-N 479.487 4.486 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 9949446 FHBIYIRMUBYKLQ-UHFFFAOYSA-N 491.548 4.338 0 40 JIAB Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(F)(F)F)cc1 10229375 YGKBNHICPSNLPD-UHFFFAOYSA-N 497.930 4.191 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1cccc(OC(C)C)c1 11614518 HYJNIIMGOUGZLC-FQEVSTJZSA-N 463.515 4.499 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(F)ccc21 11726399 PNRUJTLJDOATST-GWCIHTFMSA-N 461.584 4.024 0 40 JIAB Cc1nc(CN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)CC2)cs1 12765913 HLYZDUHJQKBPOM-UHFFFAOYSA-N 461.566 4.401 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2cc(-c3cccs3)nc3c2cnn3C(C)C)ccc1C 12777597 LVJZDXBEZPRUTM-UHFFFAOYSA-N 469.592 4.210 0 40 JIAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)NCC(=O)Nc1ccccc1Br 12787384 LVDQHNJBIQLDPQ-UHFFFAOYSA-N 464.266 4.070 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2ccc(Br)cc2Br)no1 12923399 ZZYYVUQJRQHUSK-SECBINFHSA-N 477.178 4.207 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2ccc(CC(=O)NC)cc2)ccc1OCCOc1ccccc1 13011552 PDEMUXBHPDLBRQ-FOWTUZBSSA-N 474.557 4.484 0 40 JIAB CCCCn1nc(C(=O)NC2=Nc3ccccc3NC(CC)=C2C(=O)OCC)c2ccccc2c1=O 13041120 OIYYPUKTRLRLPL-UHFFFAOYSA-N 487.560 4.309 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](c2ccc(CC(C)C)cc2)C(C)C)cc1 13074754 AZXJIUYXFVVALB-RUZDIDTESA-N 473.639 4.025 0 40 JIAB CCC(CC)C(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083611 QRIGKKQARJVELG-AWEZNQCLSA-N 477.396 4.424 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)NC(=O)NC3CCCC3)n2-c2ccc(C)cc2)c1 13098794 HJBJRMBOHLXUAM-UHFFFAOYSA-N 465.579 4.112 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 13164816 SXBFCFLWVNWBMK-BSEYFRJRSA-N 462.531 4.029 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccccc4F)c3)nc2s1 13368193 HQXSSZZOHHWXDR-UHFFFAOYSA-N 452.511 4.320 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)cc1OC 13503807 LFRIBEWLXGOYOD-SANMLTNESA-N 492.624 4.116 0 40 JIAB CCOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)cc1 13503897 CJYLIEITEHDWAM-DEOSSOPVSA-N 450.562 4.238 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(=O)c2cc(Cl)ccc2o1 13573842 YCFMXKGYGNBKSW-UHFFFAOYSA-N 460.939 4.263 0 40 JIAB CC(C)Cn1c(=O)c(CCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc2cc(Cl)ccc21 13607125 FUNFBXHRLMIFBX-RMKNXTFCSA-N 493.051 4.496 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccc(OC)cc4)sc3c2)cc1 13691612 WTGQLCWAUGNJJQ-UHFFFAOYSA-N 497.554 4.145 0 40 JIAB CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1ccc(COc2ccccc2)cc1 14863317 IKPTVSAEADXRHQ-UHFFFAOYSA-N 473.573 4.203 0 40 JIAB O=C(NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O)c1cccc(F)c1 16399104 PKTPIYUKWWLROJ-UHFFFAOYSA-N 476.121 4.176 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3ccccc3)CC2=O)c1 16902698 FSIXFDIGLAWQAQ-TZIWHRDSSA-N 457.530 4.005 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18143135 VONOQLIFRWXICR-AFXVXQJMSA-N 489.453 4.467 0 40 JIAB Cc1nnc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n1-c1ccccc1 18403901 RWPJYSHRGPJPKF-QHCPKHFHSA-N 452.580 4.343 0 40 JIAB Cc1cccc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1C 18600245 KVJVQBWRLPNHMA-TZIWHRDSSA-N 483.659 4.282 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1 19931078 JIHDWRBBHOTLJF-VGSWGCGISA-N 487.419 4.216 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@@H]3CCCc4ccccc43)Oc3ccccc32)cc1 19931637 KBFYBAZFMRFQSG-RCZVLFRGSA-N 462.571 4.145 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cc(C)ccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936073 RYUJFESOEKOFSH-HSZRJFAPSA-N 468.575 4.403 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1ccc(Cl)cc1 20019750 JGAWCZUWJHTLKQ-SFHVURJKSA-N 472.994 4.417 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1S(=O)(=O)NCCc1ccccc1 20025158 AZCDKGJDJSWXJT-HSZRJFAPSA-N 464.587 4.024 0 40 JIAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)c1 20573897 DYBVXMNSRIJRLT-RUZDIDTESA-N 461.518 4.052 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 20684747 VJRLSNSMLPPOMD-UHFFFAOYSA-N 451.530 4.416 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@H]3CCS(=O)(=O)C3)no2)cc1C 21786370 SAMFKAIOZIJBHG-FQEVSTJZSA-N 458.967 4.441 0 40 JIAB Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)Nc1nc(CN2CCC(C)CC2)cs1 22291277 HXWHFLAGNKCTQY-UHFFFAOYSA-N 464.657 4.013 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 22526970 ZTTWCAAAVWCCIQ-FQEVSTJZSA-N 488.606 4.183 0 40 JIAB O=C1N[C@]2(CCc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 23043342 DRMQNGCXBSRPPH-AMGIVPHBSA-N 469.566 4.260 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)COC(=O)c2cc(Br)ccc2F)s1 23290750 KYHPKWGUMVMDEX-UHFFFAOYSA-N 456.333 4.352 0 40 JIAB CCOc1cc(Br)c(CC(=O)Nc2ccc3[nH]nc(C(=O)OC)c3c2)cc1OCC 25015632 VPYHDVRKZSGLPP-UHFFFAOYSA-N 476.327 4.091 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc2c(cc1Br)OCCO2 25045133 VYXSOXCTNMYHDJ-GFCCVEGCSA-N 462.369 4.462 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1 25050583 PCWNUGBXYGKAOQ-HNNXBMFYSA-N 455.561 4.201 0 40 JIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1c(-c2cccc(C)c2)n[nH]c1=S)CC3 25453418 VIMDJZIVZOYONT-UHFFFAOYSA-N 475.574 4.159 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)NCc2ccc(CN3CCC(C)CC3)cc2)CC1 26381831 SVYNWTHINFNLEG-UHFFFAOYSA-N 450.627 4.349 0 40 JIAB Cc1c(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cnn1-c1ccc(C(F)(F)F)cn1 30571559 UXKCFCVDOAKABN-UHFFFAOYSA-N 454.456 4.112 0 40 JIAB Cc1cc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)ccc1Cl 32623362 URRNOMXMZMFYTN-UHFFFAOYSA-N 455.294 4.424 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)N1CCCCCC1 32882865 SLAXXFQECNPUGC-HXUWFJFHSA-N 496.633 4.156 0 40 JIAB OCc1cc(I)c(OCc2ccc(F)cc2)c(I)c1 34772903 WXHHIFKEAMSFOY-UHFFFAOYSA-N 484.046 4.106 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)CN3CCN(c4ccccc4O)CC3)c2C)cc1OC 36447706 FGBRIHXBTKTPSF-UHFFFAOYSA-N 477.605 4.075 0 40 JIAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 38831353 BKGOEWTYWQTTCO-UHFFFAOYSA-N 476.448 4.354 0 40 JIAB Cc1ccccc1-c1noc(-c2cccn(CC(=O)Nc3ccc(Br)cc3)c2=O)n1 49002538 QNSHMDQYWKWDGE-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)c(F)c1F 57328326 WUFFSCQSQFRMOZ-UHFFFAOYSA-N 490.438 4.259 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(CC)cc1 57478411 DDZDRMVUVWFONB-SANMLTNESA-N 461.606 4.375 0 40 JIAB COc1ccccc1CN1C(=O)C(O)=C(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 71328670 VDYLTDLZPNUCGG-OAQYLSRUSA-N 453.491 4.161 0 40 JIAB CCS(=O)(=O)[C@@](Cl)(I)[C@@H](O)c1ccc(-c2ccccc2)cc1 96520093 PYWFGMSYUBXSBN-HOTGVXAUSA-N 450.725 4.149 0 40 JIAB NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)CC1 96775253 PLGVWUAVUSDMOK-AVUTZZBTSA-N 468.648 4.130 0 40 JIAB COc1ccc(CNC(=O)c2ccc3[nH]cc4c(=O)n(-c5ccc(C)c(C)c5)nc-4c3c2)cc1 101282097 QCVNAZWCMYPJSU-UHFFFAOYSA-N 452.514 4.374 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C[C@H](O)COc1ccc(C(C)=O)cc1)CC2 108982397 LQOXGXHYMADDCP-NEKDWFFYSA-N 461.558 4.294 0 40 JIAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c(C)c1 138770487 OCIATXBJQWCTJY-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222785686 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493.025 4.456 0 40 JIAB CC(C)(NS(=O)(=O)Cc1cc(F)ccc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1 225923635 CIBQERBWZZNMCH-UHFFFAOYSA-N 468.856 4.214 0 40 JIAB FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994349 JYKSPSROTQABIO-UHFFFAOYSA-N 465.545 4.130 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226059824 CLHXPLWAYAUNOQ-UHFFFAOYSA-N 498.601 4.269 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c2ccccc2O1 260762178 GWWUBZCUUIOIPX-AZUAARDMSA-N 474.623 4.357 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2 260917459 DJWCPQWVTYSOQZ-JTSKRJEESA-N 461.027 4.248 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@H](CC)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 260926347 IQIDSVBCPDRGLE-HOYKHHGWSA-N 458.624 4.386 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408659591 VZOWIMJPFPFTCL-ZZPQKZSQSA-N 474.944 4.022 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC 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COc1c(C)cccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1 4109768 PLTHJAIWWVXVKW-UHFFFAOYSA-N 494.642 4.154 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1 4762237 CJTGHKJZCBBSGG-JOCHJYFZSA-N 478.549 4.151 0 40 JIAB CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(CCCN(C)C)C(=O)[C@@H]13 5081036 DHEBSAKZLGVBJB-XBGIWNHFSA-N 484.681 4.449 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O 6078258 DAUDPFUIXRKHAK-UHFFFAOYSA-N 465.667 4.149 0 40 JIAB O=C(NCCc1ccccn1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 6165993 OTOYTRVTYTUBLR-UHFFFAOYSA-N 456.376 4.223 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCCOc1ccc(Cl)cc1)OCc1ccccc1 8439690 KEQQLXMEOGCDIU-QHCPKHFHSA-N 452.938 4.373 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1cccs1)Cc1cc2cc(OC)ccc2nc1O 8666380 WKPYAPIEMDFBJN-UHFFFAOYSA-N 452.584 4.345 0 40 JIAB O=C(CSc1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)NCc1ccco1 8704909 UGTRMYIAYSBPFU-UHFFFAOYSA-N 469.994 4.304 0 40 JIAB CCN(c1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3Br)C2=O)cc1)C(C)C 8888435 SAAYFZKRXSUZHM-QHCPKHFHSA-N 487.398 4.090 0 40 JIAB C[C@H](Sc1ccc(S(=O)(=O)N(C)C2CCCCC2)cn1)c1nc2ccccc2c(=O)[nH]1 9112166 FZHULAWHHUXMMX-HNNXBMFYSA-N 458.609 4.125 0 40 JIAB CSc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C 9263652 UOJKLYFGSSWAET-UHFFFAOYSA-N 455.609 4.066 0 40 JIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9284307 FAJDWNLMOUXUHF-UHFFFAOYSA-N 457.939 4.383 0 40 JIAB CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 9308572 RRBWZTWYIIXRDV-UHFFFAOYSA-N 484.387 4.356 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2C)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328854 QXFXLGIOJQSONY-NRFANRHFSA-N 479.606 4.325 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 9346177 ZGEFXQGPGZFUSB-AIADIJKESA-N 468.800 4.332 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c2ccccc2O1 9377318 VRDRZALRZCPVIF-FQEVSTJZSA-N 490.610 4.299 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9468191 MNXFHQSDNIGOGO-UHFFFAOYSA-N 489.966 4.219 0 40 JIAB CCOCCCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccncc1 9509154 MKTIBXRHMYCXPX-OAQYLSRUSA-N 451.596 4.053 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9587118 MCLLQVIEZSXAFR-QGZVFWFLSA-N 462.377 4.321 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1ccccc1 9726417 UUCJGRMRLYLDQT-OYHNWAKOSA-N 467.572 4.244 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)nnc2-c2cccnc2)c(C)c1 9884246 LAOZHUVFFWKYTM-UHFFFAOYSA-N 486.601 4.485 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 10217870 RWMBGIGAHODMCN-VAWYXSNFSA-N 452.574 4.283 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(C)cc1 10326975 XNRAECLDUWVWKM-QGZVFWFLSA-N 464.543 4.174 0 40 JIAB CCC(=O)OCC(=O)N(C[C@H]1CCCO1)c1nc(-c2ccc(Br)cc2)cs1 10745996 PPAQGWNWEPUOFL-OAHLLOKOSA-N 453.358 4.038 0 40 JIAB 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Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1C 13506307 KBCYHTCIJQHUPI-RUZDIDTESA-N 490.629 4.323 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1 13508111 SWQVHKDOYZYXCG-SANMLTNESA-N 488.588 4.245 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 13583813 TVJUXPICUJIPHD-UHFFFAOYSA-N 470.978 4.420 0 40 JIAB CCN(c1ccc2sc(C(=O)NC)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584565 MMYVRZUHBNEMDU-UHFFFAOYSA-N 453.383 4.239 0 40 JIAB COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)Cn4cnc5ccccc5c4=O)ccc3c2C)c1 13722658 VPGURWGTBKENFQ-UHFFFAOYSA-N 497.507 4.338 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c(OC)c1 16944797 DQVBHDVIBOORBT-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccc(C)c(C)c3)s2)NC(=O)N[C@@H]1c1ccco1 18242957 QTQUTMCQSPAXOP-GOSISDBHSA-N 485.591 4.455 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1 20017603 XBMOZXKUSFOZFJ-UHFFFAOYSA-N 452.523 4.136 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Cl)cc3)CC2)cc1C 20018343 ZCPQOWOXVWOGSU-KRWDZBQOSA-N 465.015 4.325 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NCc1ccc(F)cc1 20020893 KFHAXGNLLASFNB-UHFFFAOYSA-N 493.354 4.084 0 40 JIAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(N3CCOCC3)nc2)cs1 21591394 BMWDNHPMMZASGS-UHFFFAOYSA-N 466.563 4.033 0 40 JIAB O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1nc(-n2cnnc2)ccc1Br 21721229 MWQYWZQHEYTAIU-UHFFFAOYSA-N 461.279 4.485 0 40 JIAB COc1cc(C(=O)NCc2ccccc2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253901 ZBJHHGDHAQTFBI-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB O=C(CN1CCCN(Cc2ccc(F)cc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 22373855 OCDUFVKBMAPLSZ-JOCHJYFZSA-N 466.582 4.366 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)c1 22706233 MJFGNSCBXXHWQQ-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1 22785070 WWOWRMWJSXVSIV-BWKNWUBXSA-N 469.676 4.282 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1cccc(F)c1 25160045 UJXLTARKWBPGBP-IBGZPJMESA-N 454.303 4.231 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 27546880 UHXITPVPQBFQQW-HHHXNRCGSA-N 453.542 4.451 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)[C@H]1CCCN(c2cnccn2)C1 29756587 VUBFIGIBLGJUFL-KRWDZBQOSA-N 455.356 4.374 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(OC)c(OC)c1 32604099 YFVWMCWMINCRLQ-UHFFFAOYSA-N 462.959 4.375 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCn1c(=O)n(C)c2ccccc21 32900362 SGYTZVACIJJRBW-LJQANCHMSA-N 456.546 4.202 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4Cl)c(OC)c3)C2=O)o1 35177638 OJDOYKYYIUTUIG-ODLFYWEKSA-N 496.903 4.400 0 40 JIAB O=C(NCc1ccc(CN2CCOCC2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 38831746 XGBLGIUZJHEFFW-UHFFFAOYSA-N 455.602 4.007 0 40 JIAB O[C@H](COCCOC12CC3CC(CC(C3)C1)C2)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 41689861 GPVXGQBASZHJIU-QRUZDJRHSA-N 482.587 4.190 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)cc1Cl 51316103 UTNKAPXFYYLIQC-UHFFFAOYSA-N 463.921 4.070 0 40 JIAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 57327761 QYXNMXJMMXUKKC-UHFFFAOYSA-N 452.923 4.356 0 40 JIAB CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)Nc1cc(C)c(Br)c(C)c1 64837185 PGEMQRGLSCRCKE-UHFFFAOYSA-N 462.369 4.179 0 40 JIAB C[C@H](NC(=O)c1cc(Br)c(Br)s1)c1ccccc1NS(C)(=O)=O 69611477 OGJDHOIDIQCIHC-QMMMGPOBSA-N 482.219 4.136 0 40 JIAB O=C(Cc1ccc(Br)cc1)N1CCN(c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 98211773 SKSCVDORXSYVBE-UHFFFAOYSA-N 459.775 4.384 0 40 JIAB COc1cc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)ccc1OC(F)F 102572492 LXWRYYCNQVBDIN-QQRKTFAASA-N 452.889 4.476 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2cccc3ccccc23)C1=O 107751759 XJPBYYGJUUJTLB-UDWIEESQSA-N 495.329 4.247 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c(C)c1 223468271 AMRQJFKHIZTKNW-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2cccc(C)c2)cc1 223544631 ASJVRAWSJVJRIR-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(Cc2ccco2)c1C 223715993 XWKHVGQGDZPRNA-DHIUTWEWSA-N 452.580 4.067 0 40 JIAB C[C@@H](NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 223839654 SKJNADYIHIAUDP-DWXRJYCRSA-N 494.638 4.355 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 223902940 QQRYINLQPFHIMF-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@@H](C)COc2ccccc2)cc1)S(C)(=O)=O 223929126 VHAKUZUIKXPABK-NRFANRHFSA-N 466.603 4.467 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3ccc(Sc4ncccn4)nc3)CCOCC2)cc1 224028582 AQSKQJKDYIALFO-UHFFFAOYSA-N 455.584 4.197 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC(C)C 224737331 HGEFYKSKPPNEHI-XMMPIXPASA-N 460.574 4.239 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)c1 224919280 PSAPUXFQRGPMAZ-OAHLLOKOSA-N 460.577 4.081 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 225093504 URYFQXNWQYOHKB-NRFANRHFSA-N 461.400 4.470 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 225707491 WCMTUQJYMBESHN-UHFFFAOYSA-N 481.599 4.375 0 40 JIAB CC1CCN(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)CC1 225789005 URQLSIJLERDPLM-UHFFFAOYSA-N 494.082 4.165 0 40 JIAB CCOc1ccc(NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225838906 VYRGONBEWRUWKI-UHFFFAOYSA-N 463.275 4.311 0 40 JIAB CC(C)OCCCNC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 225865257 ARXRDMGNIPQIEC-UHFFFAOYSA-N 450.988 4.026 0 40 JIAB Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 226053959 SEBNHHZPWWLFLU-UHFFFAOYSA-N 496.429 4.491 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC(Cc3cccc4cccnc34)CC2)n1 257244495 ILOWMTLDHOMKLH-UHFFFAOYSA-N 453.546 4.316 0 40 JIAB Cc1cncc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)c1 257274546 NLNCQDQKCPWFJO-RUZDIDTESA-N 458.002 4.096 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCN(C)C[C@H](Cc2ccc3ncccc3c2)C1 257307898 TUOPUJFPFKTBHD-QHCPKHFHSA-N 453.590 4.035 0 40 JIAB CC[C@H](C(=O)N1CCC[C@](COc2ccccc2)(CC(=O)N2CCOCC2)C1)c1ccccc1 257317576 VKIZJKOIYUOMMO-LSYYVWMOSA-N 464.606 4.117 0 40 JIAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCCC2 260842779 XDIRNUQFTXZOPD-AFMDSPMNSA-N 476.598 4.399 0 40 JIAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 260937082 OUDQABBURBCZLE-IQGLISFBSA-N 462.571 4.009 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408551195 MGLMYJGLYSAPFH-HNEYUBDGSA-N 467.385 4.285 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Br)C2)c(C)c1 408551407 HTTXWJVXYTVRDY-QGZVFWFLSA-N 465.413 4.414 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408606352 LPULAQSYOQOOSE-UHFFFAOYSA-N 467.740 4.450 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)C2CCCCC2)cc1OC 408611810 RQPLKAVSIYDPSF-UHFFFAOYSA-N 466.644 4.256 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@@H]2C1 408640184 HZDVAZPOJCGUMI-LYZACZEUSA-N 480.948 4.224 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(I)o2)C1=O)Nc1cccc(Cl)c1 409158178 XUANDYKLIJBHNG-GHXNOFRVSA-N 488.690 4.213 0 40 JIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409213060 SDPAOJBHOMUVFL-VIZOYTHASA-N 465.890 4.297 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC 409411405 WGFPKCCZBIALEP-UHFFFAOYSA-N 482.602 4.402 0 40 JIAB CC(C)C[C@H](C(=O)NCc1cccc(Cn2cnc3ccccc32)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 516772142 PTLBVZXLJAYTGG-JCYRPKCISA-N 484.600 4.067 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc2nc([C@@H]3CCCO3)[nH]c2c1 517889077 RGBUNKWJXIHCKW-KRWDZBQOSA-N 473.459 4.059 0 40 JIAB Cc1cccc(NC(=O)N2CCC[C@@H](C(=O)N3CCC(c4n[nH]c(-c5ccccc5)n4)CC3)C2)c1 589478989 KHIHQIZBSGGXSV-JOCHJYFZSA-N 472.593 4.430 0 40 JIAB CC(C)c1nnc(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)o1 643562882 UEROMEBKFRPZKM-HXUWFJFHSA-N 482.625 4.045 0 40 JIAB CC(=O)N1CCCCCCCN(CC(=O)N2CCN(Cc3ccc(F)cc3)CC2)Cc2ccccc21 643575139 CMSADFHXWLHFBW-UHFFFAOYSA-N 494.655 4.289 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@H]1Cn2ccnc2C2(CCN(C(=O)c3cccc(Cl)c3)CC2)O1 2055794531 ZRMVTSCTVZKWIQ-HXUWFJFHSA-N 485.371 4.359 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c1OC 2098790 CSGNPQAKKLDMQI-NVQXNPDNSA-N 473.573 4.203 0 40 JIAB biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)c1OC 2098791 CSGNPQAKKLDMQI-BKMJKUGQSA-N 473.573 4.203 0 40 JIAB biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCc4ccccc4)CC(=O)N32)c1 2108789 OWGFMPNXCJNULH-LITSAYRRSA-N 479.580 4.494 0 40 JIAB biogenic COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CC(C)C)CC(=O)N32)ccc1OC(C)C 2111019 WFFLSZLDOYIXSH-CUNXSJBXSA-N 475.589 4.305 0 40 JIAB biogenic CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC 2409709 ZBRFTZQVCMXHGR-QHCPKHFHSA-N 450.535 4.087 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)cc1 2629286 JRVMHGZHIIFPIU-UHFFFAOYSA-N 479.842 4.420 0 40 JIAB O=C(COc1c(Br)cc(Br)c2cccnc12)NCc1ccccc1 3257782 YMOHBQCZOSMNNU-UHFFFAOYSA-N 450.130 4.455 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1 3448661 FCZXXGPLVIGIBI-INIZCTEOSA-N 492.557 4.121 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OC)c4)c(=O)n3n2)cc1 3649216 ASCZAPYTSIWEAV-KQWNVCNZSA-N 493.585 4.259 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCCC4)sc(C)c1C 6195065 RNGSQMPRZKAWDN-UHFFFAOYSA-N 477.633 4.449 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C/c3cccs3)c2=O)=N1 8439089 ILOCTIOJPWVUHC-VOSMRYOYSA-N 475.570 4.075 0 40 JIAB Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)Nc3ccc(Br)cc3)cc21 8594680 MTZKKORWOXVVIA-UHFFFAOYSA-N 458.360 4.274 0 40 JIAB COc1ccc(Cc2nc(P(=O)(OC)OC)c(NCCc3ccc(OC)c(OC)c3)o2)cc1 8917449 RLOSCAWNDPYTFB-UHFFFAOYSA-N 476.466 4.057 0 40 JIAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 8942560 ALQNSFSQERFCMZ-UHFFFAOYSA-N 474.377 4.097 0 40 JIAB CC(=O)c1sc(-c2ccc(OCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)cc2)nc1C 8944776 IWYLXSZKMXQYJR-UHFFFAOYSA-N 499.614 4.123 0 40 JIAB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccccn5)CC[C@@]4(C)[C@@H]3CC[C@@]21C 8997555 MFDCFYCYCXICHN-MROJNVNVSA-N 493.648 4.353 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCN(Cc2ccc(F)cc2)CC1 9063606 IYOGHMBLOSPMJT-UHFFFAOYSA-N 467.566 4.477 0 40 JIAB Cc1ccccc1NC(=O)Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3 9225106 UYTAJBXTJBXBSC-UHFFFAOYSA-N 455.514 4.332 0 40 JIAB O=C(CN(Cc1cccs1)Cc1cccs1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9252572 TYUXJVWKLRWIIU-UHFFFAOYSA-N 477.409 4.383 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 9332506 XZOQYBOBLJGTSZ-POTDNYQPSA-N 464.521 4.402 0 40 JIAB Cc1c(NC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)c(=O)n(-c2ccccc2)n1C 9337049 VCUUWSLAYRNMPN-UHFFFAOYSA-N 474.586 4.302 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)[C@@H](C)Oc3ccccc3)scc12 9381437 NGXRWQPVMAUEKV-MRXNPFEDSA-N 477.542 4.338 0 40 JIAB CCOC(=O)N1CCN(C(=O)CSc2cn(Cc3cccc(C)c3)c3ccccc23)CC1 9391729 CMPQGBAAGDHZNF-UHFFFAOYSA-N 451.592 4.391 0 40 JIAB CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2OC(F)F)NC(=S)N1 9441134 CTJZFJHSQSNSDM-INIZCTEOSA-N 468.323 4.482 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccccc2S[C@@H]2CCS(=O)(=O)C2)cc1 9501405 ORJAUJNZONSFPX-LJQANCHMSA-N 496.610 4.479 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615033 HLMPTHHKRTZIJK-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 9723299 VRTYRXSEZOWZQK-SFHVURJKSA-N 487.672 4.409 0 40 JIAB COc1cccc([C@@H](CN[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)c1OC 9723373 OSVDUXRVUCHTLT-XMSQKQJNSA-N 498.583 4.280 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)ccc21 9795256 VZHKVQRHRHOYGY-SFHVURJKSA-N 455.605 4.028 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 9912789 YEIGFYOGTLPDBA-LAUBAEHRSA-N 471.604 4.136 0 40 JIAB Cc1ccccc1OCC(=O)NCC(=O)O[C@@H](C(=O)c1ccccc1)c1ccc(Cl)cc1 10040814 HZIPBSHOUJITNZ-RUZDIDTESA-N 451.906 4.311 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1OC 10326499 ADIGKNUASOTQOJ-IBGZPJMESA-N 494.613 4.125 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 10330963 SRBBMLYDCVZONE-HXUWFJFHSA-N 479.602 4.027 0 40 JIAB CCCn1c(SCC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)nc2cc(Cl)ccc21 11235737 LDWDMZOEPMIZSW-MRXNPFEDSA-N 482.027 4.001 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCCCC2=O)n1-c1cccnc1)C(=O)Nc1ccc2c(c1)CCC2 12527678 MPKLVOYFFMDGNL-GOSISDBHSA-N 490.633 4.173 0 40 JIAB NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)c1 12532835 KWDHDUXCFKANEN-UHFFFAOYSA-N 451.530 4.491 0 40 JIAB COc1cc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cc(OC)c1 12538167 FMRUVYQBYJIVDB-UHFFFAOYSA-N 497.411 4.139 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)[C@@H]3COc4ccc(Cl)cc4C3)n2)cc1 12548476 NVJAXEDEBMWRRB-AWEZNQCLSA-N 463.968 4.025 0 40 JIAB O=C(COc1ccc(Br)cc1Br)NCc1ccc(Cn2cccn2)cc1 12625882 QFPORUXJNBGHHP-UHFFFAOYSA-N 479.172 4.152 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(-c3nnc4n3CCCCCC4)cc2)ccc1Cl 12782792 BWQNSQGDANDUME-UHFFFAOYSA-N 488.013 4.218 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)CC)cc21 12875942 KPQLZXLPXJNWDU-UHFFFAOYSA-N 451.567 4.310 0 40 JIAB O=c1c2ccccc2nc(CN2CCOCC2)n1Cc1nc(-c2cccc(Cl)c2)cs1 12921797 XDRVIAFMHKABRX-UHFFFAOYSA-N 452.967 4.054 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(OCC)c2)S(=O)(=O)c2ccccc2)cc1 13676266 OABXHUZIAOTBKI-UHFFFAOYSA-N 454.548 4.318 0 40 JIAB O=C(NCCSC1CCCCC1)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13683125 VWRGHNGLFUQJRI-QFIPXVFZSA-N 495.066 4.478 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 14239315 IQPNCJXAQSSRES-QFIPXVFZSA-N 494.592 4.053 0 40 JIAB COc1ccccc1CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1 14389503 MJYFULJFZCHJQX-UHFFFAOYSA-N 450.560 4.386 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)cc1 15781328 VRUNXIWTJNALFE-UHFFFAOYSA-N 486.615 4.336 0 40 JIAB O=C(CSc1n[nH]c(=O)c2cc(-c3ccco3)nn12)Nc1ccc(Cl)c(C(F)(F)F)c1 16844479 WOPXZBWEDVEDIK-UHFFFAOYSA-N 469.832 4.081 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 16957241 OKFKBIPPSAIDOO-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)cc1OC 17026112 QGMPWUJFDQCWIR-UHFFFAOYSA-N 483.532 4.196 0 40 JIAB COc1ccccc1C(=O)Nc1cc(C)nn1-c1ncnc2c1cnn2-c1ccc(C)cc1C 17026141 LNMDUJBTDBTDNK-UHFFFAOYSA-N 453.506 4.187 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc4c(c3)OCO4)no2)c1=O 17135784 DJMIZSDEABHLPA-UHFFFAOYSA-N 472.501 4.166 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2N=CC(C)=C([N+](=O)[O-])[C@@H]2C)sc2c1CC[C@H](C(C)(C)C)C2 17652394 IWAMGKMCZYPKKG-GJZGRUSLSA-N 476.599 4.255 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCC3)CC2)c(C)c1 18839456 XUAAAGOFRPADSG-UHFFFAOYSA-N 455.624 4.251 0 40 JIAB COc1ccc(Nc2nc(N)nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19899194 WRJQAVHGRZKOJZ-UHFFFAOYSA-N 481.604 4.113 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C)c(C)c1 20009558 GLEVPUWFONPHOS-OAQYLSRUSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)c(OC)c1 20101953 OPHAGQYDNDPWSK-SFHVURJKSA-N 476.552 4.181 0 40 JIAB CNC(=O)c1cc(S(=O)(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1OC 20110207 KLJOFLDCWZONBZ-UHFFFAOYSA-N 495.601 4.405 0 40 JIAB COc1cc(C(=O)Nc2ccc(C)cc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254392 FHHROQFEFBHPFH-UHFFFAOYSA-N 472.538 4.370 0 40 JIAB O=Cc1cn(CC(=O)Nc2ccc(I)cc2)c2ccc(Br)cc12 22740467 OQIUWYWXLCXJMT-UHFFFAOYSA-N 483.103 4.460 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)c2ccc(Br)s2)c1C 24007735 MIQCCYNFWPFHGK-OAHLLOKOSA-N 451.386 4.387 0 40 JIAB O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24920909 FMNFQJFEYPEHQP-NRFANRHFSA-N 457.958 4.251 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)NCc3ccc(S(=O)(=O)N(C)C)s3)cccc2c1=O 26056163 USKXSSOLFCKLRA-UHFFFAOYSA-N 482.583 4.010 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)c(C(=O)O)c(C)n3S(=O)(=O)c2ccc(C)cc2)cc1 28580300 XUUIHWMKZRWKRU-UHFFFAOYSA-N 498.582 4.303 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccccc1 30847785 DFCPDLHMHJLRPW-NRFANRHFSA-N 452.979 4.288 0 40 JIAB COC(=O)c1ccc(N2CCCCC2)c(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1 30952755 UYHRLDHYHIPCHM-UHFFFAOYSA-N 456.539 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 31071734 SGBUJIPEGSMSNQ-UHFFFAOYSA-N 479.602 4.254 0 40 JIAB CN(C)c1ccc([C@H](CNC(=O)[C@@H]2CCCN(c3ncccn3)C2)c2c[nH]c3ccccc23)cc1 32064238 PNXVWYXROOZKPO-QPPBQGQZSA-N 468.605 4.189 0 40 JIAB O=C(CSc1ncnc2c1cnn2-c1ccccc1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32558775 SEIDKEAHDHVBGZ-OAQYLSRUSA-N 487.585 4.433 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccccc3F)[C@@H]2C1 32640919 RJUUNVZABSEBHP-NVXWUHKLSA-N 473.364 4.002 0 40 JIAB O=C(c1cccs1)[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)NC(=S)N[C@]1(O)C(F)(F)F 35023280 OURYRAHDYXVSCK-SLEUVZQESA-N 454.417 4.036 0 40 JIAB O=C(O)CCCC(=O)NC1=NC2=N[C@@H](c3ccc(Cl)cc3)C[C@@H](c3ccccc3Cl)N2N1 38223277 NHXWTVUJQYDQMX-MSOLQXFVSA-N 474.348 4.083 0 40 JIAB CCOc1ccccc1-c1noc(Cn2c(=O)n(Cc3ccc(C)cc3)c(=O)c3ccccc32)n1 38487322 FOQLTBQEHJLSDE-UHFFFAOYSA-N 468.513 4.017 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 44791285 IOKQTTCJAACHTM-UHFFFAOYSA-N 455.045 4.279 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1ccccc1)O2 64985456 MAQMFQSGATUZJD-DEOSSOPVSA-N 464.587 4.257 0 40 JIAB O=C1C[C@H](Sc2nc3ccccc3c3nc(-c4ccccc4)nn23)C(=O)N1c1ccccc1 65166949 HFBRMVWSIWOIRP-FQEVSTJZSA-N 451.511 4.369 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2F)cc1 67216215 UNDOXAGUHXUDOE-UHFFFAOYSA-N 469.519 4.104 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(F)cc2)cc2c1OCO2 96335954 VGNBLRZIHWAFFM-RDPSFJRHSA-N 475.428 4.201 0 40 JIAB CC(=O)C1=NN(c2c(Cl)cccc2Cl)[C@@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 100893502 SUIUJKYJRQBLAQ-YJBOKZPZSA-N 450.709 4.278 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCC(C)C)c1cccc(C(F)(F)F)c1 107883032 HESVHFQUDUUCQE-UHFFFAOYSA-N 472.529 4.380 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccccc1 113938922 ACNKOWIDSZNUQK-URXFXBBRSA-N 450.560 4.219 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 137549979 TUNZUIDDKABGKM-CCDWMCETSA-N 458.514 4.372 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245659 RFIGMAKVSCIAIJ-PKTZIBPZSA-N 464.591 4.272 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 223352745 CHSVBENSWLRDAF-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB O=C(NCCSC1CCCC1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 223735228 LGQRNKKSDNOFMO-OAQYLSRUSA-N 481.039 4.088 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(OC)c(C)c1 223871975 HOKOFXZTUVMACA-OAQYLSRUSA-N 460.596 4.068 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 224756317 LNQQQLQRMPFNTA-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSC2CCCC2)cc1C(=O)N1CCCCCC1 225125228 ZIOFKXAWVBTJNV-UHFFFAOYSA-N 456.699 4.379 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1Br 225401136 MAOYZKYLMRRRQT-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C(C)C 225671103 OEEHZQLKOCUOQC-DNQXCXABSA-N 463.607 4.474 0 40 JIAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225753978 UAJFAJQTCUMAHT-MRXNPFEDSA-N 484.599 4.168 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)ccc1OC 226046057 RETPJMVIFMUNPT-UHFFFAOYSA-N 486.594 4.075 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)ccc2nc1O)C[C@H]1CCCO1 253500453 OTPUNYOKLNZLCX-IRLDBZIGSA-N 468.602 4.213 0 40 JIAB C[C@@]1(C2CCN(C(=O)c3cccc(Cn4ccnc4)c3)CC2)CN(Cc2ccccc2)C(=O)O1 257279384 OGIAZUKEJUGGFF-MHZLTWQESA-N 458.562 4.195 0 40 JIAB CC[C@H](C(=O)N1CCC(COc2ccc(F)cc2)(CC(=O)N2CCOCC2)CC1)c1ccccc1 257293760 QRBUAEBTNQUAHR-VWLOTQADSA-N 482.596 4.256 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408601327 FPGDXDHRBAJUII-UHFFFAOYSA-N 466.603 4.325 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 408608261 LADJNTUBDGFVTK-FQEVSTJZSA-N 454.567 4.154 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)cc1 408616334 XTBZULCWEYNJNM-NRFANRHFSA-N 471.557 4.315 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccccc1 408653373 PQFWKYPRNPSYQQ-PBFVBANWSA-N 469.324 4.041 0 40 JIAB CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C1=O 409166366 FFIKEKVXALWMLR-GZTJUZNOSA-N 462.287 4.091 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1 409177480 FRTNJWJHIQQFJA-LICLKQGHSA-N 461.337 4.392 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccccc1 409263207 BCCCTKIKNOFVNX-UHFFFAOYSA-N 466.559 4.178 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC 409347275 NNYHJHCQUMQJFA-PGECNJAHSA-N 480.586 4.494 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2C)Cc2ccccc2)c1 409369715 FETACDJBCNQZJH-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3)C2)ccc1OCCCn1ccnc1C 585272413 SWKVHDXEQHJVTD-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB O=S(=O)(Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1cc(Br)ccc1F 588832708 MTFJUZCUXQYCSZ-UHFFFAOYSA-N 466.210 4.458 0 40 JIAB CC[C@H](NC(=O)c1c[nH]c2ccc(Br)cc12)c1ccccc1OCC(=O)N(C)C 590501088 AQMFGELBJYPSMM-SFHVURJKSA-N 458.356 4.279 0 40 JIAB C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cn4ccnc4)o3)CC2)C(=O)N1 643562854 SKOWODQXNFNLFC-NRFANRHFSA-N 490.604 4.057 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 880648 AOIDKHWQJHOFMV-UHFFFAOYSA-N 452.624 4.304 0 40 JIAB C[C@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 905672 HIWYXYYREBUZKO-LPHOPBHVSA-N 467.566 4.175 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(F)cc3)c(=O)[nH]c2c1 917872 DVKMEMYSDJSCRT-UHFFFAOYSA-N 458.536 4.128 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 1376363 ZITWLDFIPYBXDZ-MHZLTWQESA-N 497.530 4.250 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@H](c2ccc3c(c2)OCO3)N1c1ccc(N2CCOCC2)cc1 2189084 QETWBOAWUHICLD-HHHXNRCGSA-N 470.529 4.180 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3C)c3ccccc3c2=O)cc1 2693447 FDWLFOICNSLMSE-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(C)cc2NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC 2748315 WQSAYJCHRBNBBL-UHFFFAOYSA-N 478.545 4.392 0 40 JIAB O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 3269550 GBTDWCVMIGMSFG-XMMPIXPASA-N 499.972 4.142 0 40 JIAB CSc1nc2ccc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)cc2s1 3311082 PHMPPKDRZQZIMI-UHFFFAOYSA-N 476.649 4.121 0 40 JIAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)NCCc1ccc(Cl)cc1Cl 3421822 LJSHFILINIQLGD-RDPWEWGOSA-N 487.474 4.364 0 40 JIAB CC(C)CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O 3528895 PBGVALYVYRGEKE-UHFFFAOYSA-N 473.982 4.233 0 40 JIAB CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=S)Nc4cccc5ccccc45)CO[C@H]23)cc1 3841752 WOFZRZDVZHRLND-OLKYXYMISA-N 491.569 4.112 0 40 JIAB biogenic,in-vitro CCOc1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2cc(OC)ccc2[nH]c1=O 6134490 OGYZUBWALNOWQH-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)cc1 8595459 MJSGMMKFXOLNAN-MUUNZHRXSA-N 485.609 4.208 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1 8680652 JSKHGTHCFFUUKM-HSZRJFAPSA-N 496.564 4.239 0 40 JIAB CC(C)C[C@@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789110 CPLBEQAZPRICIH-CLAHJSNCSA-N 472.589 4.496 0 40 JIAB biogenic COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1 8852211 JKLWGZAYQZIOLD-UHFFFAOYSA-N 488.566 4.161 0 40 JIAB CCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 8867990 BTXYRJOUFOMVAS-DEOSSOPVSA-N 464.562 4.477 0 40 JIAB COc1cccc(CN(C(=O)c2oc3cc(Br)ccc3c2C)[C@@H]2CCS(=O)(=O)C2)c1 8915748 CTRPXOMWFIKKRH-QGZVFWFLSA-N 492.391 4.342 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(C4CCCCC4)C3)cc2)cc1 8924040 YWOOIKVUZQCTPU-OAQYLSRUSA-N 463.530 4.121 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc4c(c3)ncn4C3CCCCC3)c(Cl)cc21 8994778 KYQUHFCCHYYPPC-UHFFFAOYSA-N 460.943 4.441 0 40 JIAB Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 9219991 OVMZOSSPBHJXHM-UHFFFAOYSA-N 461.591 4.088 0 40 JIAB CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nnc1-c1ccc(Cl)cc1 9233187 FYPMSKGILNFKCQ-UHFFFAOYSA-N 459.959 4.316 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)cc1 9346628 XWCVXWDANRMGGG-HNNXBMFYSA-N 472.592 4.274 0 40 JIAB C[C@@H]1CCC[C@@H](N2C(=O)N[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@@H]1C 9353988 AFJQEJOCFVFBRV-JZDUQAKFSA-N 465.394 4.070 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)ccc2C)cc1F 9363967 HTEWUDYCTNRTTC-UHFFFAOYSA-N 460.502 4.355 0 40 JIAB COc1ccc([C@@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 9431219 PDPSGJZKUPAZGC-AREMUKBSSA-N 483.586 4.366 0 40 JIAB COC(=O)c1ccc(COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2cccs2)cc1 9440984 UTOHNHLBXJZWGI-UHFFFAOYSA-N 455.488 4.161 0 40 JIAB COc1ccc(-c2noc(CN(C3CCCCC3)S(=O)(=O)c3ccc(F)cc3)n2)cc1OC 9668452 RGKAEBKSXFKFJB-UHFFFAOYSA-N 475.542 4.417 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)c2)cc1 9714854 SSFFPBRCBRUDKU-UHFFFAOYSA-N 485.587 4.360 0 40 JIAB C[C@@H](NC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(C(F)(F)F)c1 9782839 OHARNEUGVZRCLN-OAHLLOKOSA-N 450.482 4.404 0 40 JIAB O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9832438 JNRFJXFPHQLTQT-UHFFFAOYSA-N 493.566 4.024 0 40 JIAB CC(=O)N1CCc2cc(NC(=O)CNc3ccc(Br)cc3Br)ccc21 11725264 BFJDBPACGYRIRV-UHFFFAOYSA-N 467.161 4.171 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1 11916059 XMLGUEHHEPLMSO-UHFFFAOYSA-N 491.525 4.190 0 40 JIAB CCc1c(C)nc(-n2nc(-c3ccco3)cc2NC(=O)c2cc(-c3ccccc3)on2)nc1O 12008999 YQSFFQQEQMUDGQ-UHFFFAOYSA-N 456.462 4.406 0 40 JIAB CCOC(=O)c1ccc(-n2c(N)c(C(=O)NCCc3ccc(OC)c(OC)c3)sc2=S)cc1 12415457 FEZZXXTZLCOQQN-UHFFFAOYSA-N 487.603 4.017 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(CN4CCCC4)cs3)cc2)cc1 12541799 FQLXGBFZJXVLOB-UHFFFAOYSA-N 486.619 4.191 0 40 JIAB COCCN(Cc1ccccc1)C[C@@H](O)COC(c1ccc(OC)cc1)c1ccc(OC)cc1 12642282 RFIRGGAMRUWBHS-RUZDIDTESA-N 465.590 4.319 0 40 JIAB COc1cccc([C@@H](C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)c1 12714167 JMGXNFFYHIBPJL-DEOSSOPVSA-N 491.617 4.186 0 40 JIAB C[C@H](Oc1ccc(-c2nc3ccccc3s2)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1 12821287 KWCGTFHYAZFVFG-KRWDZBQOSA-N 461.543 4.308 0 40 JIAB CCC(C)(C)NC(=O)c1ccc2c(c1)N(CC(=O)Nc1cc(C)cc(C)c1)C(=O)C(C)(C)O2 12876038 BOCYESWXRYXTBR-UHFFFAOYSA-N 451.567 4.365 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3cc(Cl)ccc3Cl)n2N)n(-c2ccccc2)n1 13134437 MFPBYEMMEGYJAV-UHFFFAOYSA-N 474.377 4.191 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(C)cc4)c3)nc2s1 13368270 VQMRGTWDFKMWPU-UHFFFAOYSA-N 478.574 4.399 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498466 ORJICTBOJPCUQL-DEOSSOPVSA-N 466.630 4.164 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccccc1OCC 13506283 BIDLNFRJTLHAPQ-XMMPIXPASA-N 485.650 4.305 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CNC(=O)c1ccco1 13506867 OEGZNVCZQJGDGY-AREMUKBSSA-N 473.573 4.147 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506964 WQTXFUSQEDWAAL-DEOSSOPVSA-N 481.499 4.121 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(CC)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 13585361 BTONYXGZRDDAAR-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)CC1 13678243 CSBPHZXYBUVYGW-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 15000953 VEROFHMNEJHBAP-UHFFFAOYSA-N 479.474 4.184 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 15221754 IMSSWVGIBOVWRS-INIZCTEOSA-N 478.998 4.261 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccco3)cc2c1 19972968 MFIOBJFETZQTQY-AREMUKBSSA-N 498.587 4.108 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005292 QXVRDUVKZAFQBY-JOCHJYFZSA-N 482.602 4.103 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2cccnc2)CC1 20676117 HCOZEZHQHLASNJ-AREMUKBSSA-N 456.546 4.085 0 40 JIAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1 21395507 FAXQMZQMDGOMPB-UHFFFAOYSA-N 453.949 4.158 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 21797734 MTTGRMJJUYEQNL-SFHVURJKSA-N 477.590 4.479 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22307300 FYIDKOJFFBHELL-QHCPKHFHSA-N 498.601 4.175 0 40 JIAB Clc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccncc3)CC2)cc1 22928530 PGYSVLJDLKNICA-HSZRJFAPSA-N 452.006 4.134 0 40 JIAB Cc1cc(Br)c(NC(=O)CN2CCN(Cc3ccsc3)CC2)c(Br)c1 23375728 FGXZYPBRCIVUEX-UHFFFAOYSA-N 487.261 4.338 0 40 JIAB CC(C)OCCCn1c(-c2ccc(Br)cc2)cnc1Sc1ccc2nnnn2n1 25048200 GBDWOWLJOSJIRV-UHFFFAOYSA-N 474.388 4.112 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640877 PCMLGWYLZZLSTM-PKOBYXMFSA-N 465.438 4.341 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)cc1OC 34807250 GICWZPSEZUMHGR-VXLYETTFSA-N 476.938 4.431 0 40 JIAB COc1ccc(CN(C)C(=O)c2cnn(-c3ccc(C)cc3)c2C(F)(F)F)c(OC)c1OC 36714439 CMLNEFSTOBVQQK-UHFFFAOYSA-N 463.456 4.498 0 40 JIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44900477 BWYRUZCVUQOWSC-OAQYLSRUSA-N 462.531 4.227 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N2CCN(C(=O)c3cccs3)CC2)cc1 44974781 RJNMMKFYMCQIPH-UHFFFAOYSA-N 483.571 4.100 0 40 JIAB C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cnc(Sc2nccn2C)c(Cl)c1 58216452 ZNJHWLYAJQILDR-AWEZNQCLSA-N 453.959 4.034 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c3c(c2)OCO3)cc1 85876660 QCBIFBDKHRVSIZ-INIZCTEOSA-N 488.448 4.353 0 40 JIAB biogenic CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cc(Cl)ccc3n2C)cc1 100861041 BIHKAVXHSPHKAU-LSDHQDQOSA-N 452.001 4.055 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2cccs2)c2sc(=O)[nH]c2S[C@H]31 100971886 CXWXJQNYQRSNIU-PZRYNRQNSA-N 484.599 4.315 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN23)cc1OC 103530256 IJNJJXJJBDJGHF-SSUZURRFSA-N 498.510 4.241 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC 106691315 PJAZVKFQRALPFY-NDENLUEZSA-N 459.495 4.403 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 145189248 SCQBXMXLXHKJJU-QGZVFWFLSA-N 470.547 4.289 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)NCc2cccc3ccccc23)cc1 222669072 DQKOREHIAGZSCA-UHFFFAOYSA-N 474.582 4.356 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc2c(c1)OCO2 224007167 MQXKVYIJVSRHSI-BJKOFHAPSA-N 455.543 4.232 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(=O)N1CCC(C)CC1 224326302 ZCBCDNUMFPAFNM-UHFFFAOYSA-N 476.664 4.255 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br 224582917 CYIXIGNMZYNUEW-OAQYLSRUSA-N 491.426 4.342 0 40 JIAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O 224765832 KMBXLEQGRIJROV-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCCCCNC(=O)c1ccc(OCC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224838355 GSXSBTTUHRWIND-UHFFFAOYSA-N 453.004 4.479 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225198564 FZBQVHKWUZWDDQ-QZTJIDSGSA-N 483.996 4.048 0 40 JIAB COc1ccc(N(CC(=O)NCC(C)(C)C)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 226074096 USHVLJCYXRGNSH-UHFFFAOYSA-N 469.003 4.023 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)[C@H](Cc1ccc(F)cc1)c1ccccc1 257265318 LYEGAEUUCMTUQW-HXUWFJFHSA-N 462.340 4.420 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)CCn3cnc4ccccc43)n2)nc1 257313921 UURKQHOHUUGMDV-HSZRJFAPSA-N 454.534 4.141 0 40 JIAB Cc1ccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1 260851136 GXYJCWAISOPJCQ-LPPUWEFUSA-N 489.645 4.372 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1NC(=O)c1ccccc1 408556650 IXACSCHFYCKFTQ-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1 408587598 FEOVANCOSLGTNV-LJQANCHMSA-N 452.576 4.046 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 408630065 MXUWKAJATTWCFF-OAQYLSRUSA-N 496.629 4.345 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)c1 408630656 WPGHIXFVBKGWGE-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 408651118 MXYHSHYPWLWQJX-PBFVBANWSA-N 471.340 4.265 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 408651239 CTKATKLSKZZXRN-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 408667849 RPXBPGPDNVJUPT-UHFFFAOYSA-N 484.549 4.333 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@H]12 408670018 WWPZWKKLJMAONR-CFRFINDLSA-N 468.509 4.337 0 40 JIAB CN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O 408777008 TWCYKDZYLJQKFR-CXUHLZMHSA-N 495.294 4.235 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccccc2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 408991922 RMPXGHOMCVGKIK-NRFANRHFSA-N 456.564 4.483 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)c2ccccc2OC)cc1 409023048 FZMPYBBUNAQJTD-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 409132173 OZYFZZGZXQJJPK-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C\c3ccccc3)C2=O)ccc1Cl 409154326 NOCOZEDMKWKPBW-YSWHLYNJSA-N 456.907 4.358 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)cc1Cl 409154933 HUEHDEUPHFBZIV-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc(Cl)nc4)cc1)N(C)CC3)OCO2 524729438 UAIKYEPFFCPRHB-IBGZPJMESA-N 465.937 4.496 0 40 JIAB biogenic Cc1ccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)cc1 585281448 ZZEIBUMZYFBMPH-NDEPHWFRSA-N 479.621 4.036 0 40 JIAB CC(C)N1CCCN(C(=O)c2ccncc2)c2ccc(F)cc2CN(C(=O)c2cccnc2)CC1 643567257 XBNIFJJTJPTUCL-UHFFFAOYSA-N 475.568 4.019 0 40 JIAB Cc1nc(NC2CCN(Cc3ccc(OCCN4CCN(C)CC4)cc3)CC2)c2cc(C)sc2n1 643586700 SHCVONCUERAMSH-UHFFFAOYSA-N 494.709 4.011 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCC(C)CC2)c1 1505840605 YPLCLCRBMYBRAO-MCSCQSGASA-N 454.542 4.495 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@H](C(=O)N2CCC2)C12CCN(C(=O)c1cccc(Cl)c1)CC2 1549166564 GFYOHLZYHVMANI-HSZRJFAPSA-N 480.008 4.195 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc(I)cc1C(=O)NCc1cccnc1 644157 IEVFLZMZTKFMAL-UHFFFAOYSA-N 471.298 4.177 0 40 JIAB O=C(NC1CCCC1)[C@H](c1cccs1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 800153 DQAORIAIELAODL-SFHVURJKSA-N 454.470 4.168 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cccc(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 909537 WKLGXTSHMZTTDI-SANMLTNESA-N 478.556 4.032 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1C 926521 PRZDTEGVDFVOJH-UHFFFAOYSA-N 456.594 4.491 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c(OC)c1 2101732 PGJLPDRUWGVTOE-RBJSKKJNSA-N 481.552 4.070 0 40 JIAB biogenic COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)C(=O)N32)cc1 2148098 WHDUCNLAEBSWIC-UKILVPOCSA-N 465.509 4.433 0 40 JIAB biogenic O=C(O)COc1cccc(C2=C[C@H](c3ccc(Cl)cc3)n3nc(C(F)(F)F)nc3N2)c1 2631622 DXNFIEOBIBHMOH-MRXNPFEDSA-N 450.804 4.470 0 40 JIAB Cn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2scc(-c3ccccc3Cl)c2c1=O 3444678 AYNPWSCXQKIMES-UHFFFAOYSA-N 497.001 4.393 0 40 JIAB O=C(NC1CCCCC1)N[C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]12 4235513 QPMNSMBMPBQGSZ-OLKYXYMISA-N 481.549 4.194 0 40 JIAB biogenic,in-vitro Cc1cccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)c1C 8733914 XOHAOAWXBIBLBO-NRFANRHFSA-N 472.589 4.303 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2ccsc2)ccc1N1CCCC1 8746718 RKIIERKBYACESQ-UHFFFAOYSA-N 471.604 4.339 0 40 JIAB COc1cc(C(=O)Nc2cccc(C(=O)Nc3nnc(-c4ccccc4)o3)c2)cc(OC)c1OC 9062101 DEBZJAPGZUVXRF-UHFFFAOYSA-N 474.473 4.267 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccoc4C)n3C)[C@@H](c3ccco3)C2)cc1 9120676 LMLNRQIPRWRIET-HXUWFJFHSA-N 477.546 4.455 0 40 JIAB CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ncnc2scc(-c3ccccc3)c12 9130894 IFBXUTABRALNHG-UHFFFAOYSA-N 459.575 4.270 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@H]3c1ccc(OC)c(OC)c1 9216045 FVVFPNPSBDSMDV-IBGZPJMESA-N 450.472 4.025 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc(OC)c1O 9233592 KUOUYNTUZYDKOI-CXUHLZMHSA-N 450.310 4.408 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9237849 XSQUCDOJIIUWPN-ROUUACIJSA-N 463.485 4.402 0 40 JIAB COc1ccc(Cl)cc1-c1nnc(SCc2cc(=O)oc3cc(NC(C)=O)ccc23)[nH]1 9284727 FEZHQGIVBZPKAQ-UHFFFAOYSA-N 456.911 4.491 0 40 JIAB COc1ccccc1/C=C/C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)c(OC)c1 9289275 LLDBFEIBANUVQJ-ACCUITESSA-N 471.517 4.332 0 40 JIAB O=C(Oc1ccc(F)cc1Br)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9392441 WVJXIWHARFXXDW-UHFFFAOYSA-N 461.264 4.185 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3F)CC2)c1 9507931 NYSKXVKSEFYOMT-UHFFFAOYSA-N 494.032 4.395 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)NCc1ccc2c(c1)OCO2 9753570 OAVRUNRADLZQOK-UHFFFAOYSA-N 476.533 4.134 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1ccccc1C(=O)NCc1ccccc1 9797328 VRDGQJAUVMZGCA-UHFFFAOYSA-N 453.546 4.470 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 9883482 CVOKCIVSASHHCS-GOSISDBHSA-N 493.796 4.132 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)nnc1C1CC1 9949131 YOQIXRVFXWUTPE-UHFFFAOYSA-N 451.552 4.167 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NOCc3ccccc3)ccc2C)cc1Cl 10215071 QCKWLEOIKGIFKR-UHFFFAOYSA-N 490.965 4.328 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2c(C)cc(C)cc2C)CC1 10542430 VXGZCZIXCLPWIC-UHFFFAOYSA-N 456.608 4.001 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Oc2ccc(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C 11399385 KNGFWCWZJJYFGZ-CYBMUJFWSA-N 464.747 4.306 0 40 JIAB CCc1c(C)sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(C[C@H]3CCCO3)c(=O)c12 11771572 NIUSSFVNXUWKIJ-IAGOWNOFSA-N 463.669 4.247 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)o1)c1ccc(Cl)cc1 12374346 OTUHBHNRQAZSBV-UHFFFAOYSA-N 463.968 4.150 0 40 JIAB CC[C@@]1(c2ccc(Nc3c(-c4ccc(N(C)C)cc4)nc4cnccn34)cc2)CCC(=O)NC1=O 12419013 HQICPNRPVDHNQT-MHZLTWQESA-N 468.561 4.290 0 40 JIAB Cn1c(COc2ccc3c(c2)OCO3)nnc1SCC(=O)n1c2c(c3c1CCCC3)CCCC2 12427822 DWIFLESKCPBYSH-UHFFFAOYSA-N 480.590 4.114 0 40 JIAB Cc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)n2)cc1 12441923 VZQSERYELMDGSR-UHFFFAOYSA-N 481.603 4.115 0 40 JIAB CCOc1cc(-c2nc3c(c(=O)[nH]c(=O)n3CC(C)C)n2CC(C)C)cc(Br)c1OC 12549622 FYERXROLWPXSHS-UHFFFAOYSA-N 493.402 4.035 0 40 JIAB CC(=O)c1ccc(Oc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12604541 GLSUKSYGHVYCAZ-UHFFFAOYSA-N 477.498 4.197 0 40 JIAB Cc1ccc(NC(=O)CN(C)Cc2nc3ccccc3s2)cc1I 12772624 ZVCWEUGRJFMJAV-UHFFFAOYSA-N 451.333 4.280 0 40 JIAB CCc1cc2c(COC(=O)c3ccccc3SCC(=O)NC(C)C)cc(=O)oc2cc1O 13038710 HEJKWAOQMKNGSD-UHFFFAOYSA-N 455.532 4.035 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2C)ccc1Cl 13074084 BQPFRGKNQRBBKK-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=c1[nH]c(CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)nc2cc(C(F)(F)F)ccc12 13134939 JEXZXQQAWCRFEV-CQSZACIVSA-N 488.491 4.123 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)COc4ccc(F)cc4)c3)nc2s1 13368272 YCKZUWHFVQRITE-UHFFFAOYSA-N 482.537 4.229 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499338 NJEKYLBIISHMCQ-QFIPXVFZSA-N 466.611 4.075 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(C)cc1 13511799 SEVBLPAIGPJGCI-JOCHJYFZSA-N 476.577 4.126 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Br)c1O 13881034 NTINKWANSBMGOO-CXUHLZMHSA-N 477.336 4.147 0 40 JIAB CC(C)n1nccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1 14111587 DOKBPCDSPPQGJQ-UHFFFAOYSA-N 478.574 4.460 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)COc3ccc4c5c(c(=O)oc4c3)CCC5)cc2)cs1 14673427 LHIZHTXNGXMCQY-UHFFFAOYSA-N 460.555 4.451 0 40 JIAB C[C@H](OC(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O)C(=O)Nc1ccc(C(F)(F)F)cc1 15614001 ZKFUMOXINAMVKY-IJQKHUKSSA-N 497.514 4.103 0 40 JIAB CCn1c(COc2ccc(OC)cc2)nnc1SCc1cc(=O)c2cccc(OC)c2[nH]1 15865349 HMMHPKZQRVTZSF-UHFFFAOYSA-N 452.536 4.028 0 40 JIAB COc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 16362849 WUJMZUYALVDDGL-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C1c2ccccc2C(=O)N1CCN1CCN(c2nc(-c3cccc4ccccc34)cs2)CC1 16545079 PKXBHQWVXAKRKU-UHFFFAOYSA-N 468.582 4.382 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 16607011 RSJREVCIPSSNDG-OXQZOGGWSA-N 458.583 4.197 0 40 JIAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](NC(=O)OCc3ccccc3)[C@H](C)CC)cccc12 16610135 AFUUCDDJNJHBCD-HOYKHHGWSA-N 497.617 4.418 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(CC)nn3c2O)CC1 16690246 LHDQIZAZPHHSCA-INIZCTEOSA-N 484.409 4.229 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccco2)cc1 16713424 HWTQHTNLJPWBNH-UHFFFAOYSA-N 482.587 4.405 0 40 JIAB CN(Cc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)S(C)(=O)=O 20030406 BOEPXNXPPFXJAW-AATRIKPKSA-N 470.391 4.361 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 20237553 MKUBBUQVFZOVTH-UHFFFAOYSA-N 494.988 4.483 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2OC)n2c1nc1ccccc12 20676049 KIEPAIRAFIFSAV-VXKWHMMOSA-N 495.576 4.368 0 40 JIAB Cc1ccccc1C(=O)N1CCC(C(=O)N(Cc2ccccc2)Cc2nc3ccccc3c(=O)[nH]2)CC1 21524545 BSVBUSATFPLFOV-UHFFFAOYSA-N 494.595 4.313 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)NC4CCCCC4)c4nc(C)ccc4c3=O)n2)cc1 21655334 ZWQFPURZJCUGFF-UHFFFAOYSA-N 457.534 4.179 0 40 JIAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 22364638 UURCLEZQHYPVKX-IBGZPJMESA-N 498.576 4.286 0 40 JIAB CCN(CC)C(=O)CSc1nnc(SCc2csc(-c3ccc(C(C)C)cc3)n2)n1N 22533264 AGWJPNBUTBQEKJ-UHFFFAOYSA-N 476.697 4.492 0 40 JIAB COc1cccc(C(=O)Nc2ccc(N3CCOCC3)c(NC(=O)c3cccc(OC)c3)c2)c1 22569078 RWOZLFLGICLMOV-UHFFFAOYSA-N 461.518 4.045 0 40 JIAB COc1c(C)cc(S(=O)(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)cc1C 22767541 UKNJPUTUMMYMMU-QHCPKHFHSA-N 456.633 4.451 0 40 JIAB COc1ccc(-c2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)o2)cc1OC 22918118 CPDHOTWZTNDSKD-UHFFFAOYSA-N 460.987 4.318 0 40 JIAB CCS(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc1 23074717 KLGITUFNSVJCSQ-GOSISDBHSA-N 457.379 4.180 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCC(=O)N1CCCCCC1 23234654 RHVXLFWRAHFROG-UHFFFAOYSA-N 453.539 4.077 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cnn(Cc3ccccc3)c2)cc1 24749940 JJGURWICRFBQDP-UHFFFAOYSA-N 491.569 4.122 0 40 JIAB O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1ccc(S(=O)(=O)C(F)F)cc1 24945997 DWNXXHOWQRGKAN-OAQYLSRUSA-N 462.543 4.331 0 40 JIAB O=C(Cn1c(S)nnc1-c1ccc(Cl)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 25056567 RJNQWTJCZHHOCI-KRWDZBQOSA-N 456.955 4.022 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)C2CCCC2)sc2c1CCN(Cc1ccccc1)C2 25228178 KFFUGHSCMGNGAR-UHFFFAOYSA-N 471.648 4.486 0 40 JIAB COc1ccc(OC)c(CN(C(=O)c2ccc(-n3cnc4ccccc4c3=O)cc2)C2CC2)c1 25807962 ROVJILRSWCUEKG-UHFFFAOYSA-N 455.514 4.208 0 40 JIAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 28209983 FYNUICINRACRIK-QFIPXVFZSA-N 480.542 4.114 0 40 JIAB O=C(CN(CCOC12CC3CC(CC(C3)C1)C2)CC(=O)NC1CCCCC1)NC1CCCCC1 28632004 NXHDHZPYQCUKKE-UHFFFAOYSA-N 473.702 4.172 0 40 JIAB Cc1cccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1 32125352 WJCOVXBZHZDTTG-UHFFFAOYSA-N 458.587 4.084 0 40 JIAB O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(Cc2cc(-c3ccco3)on2)CC1 32753317 TUJLLKWPGBXPNG-UHFFFAOYSA-N 475.876 4.113 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3coc4cc(C)ccc34)C2=O)cc1OC 33458978 GPTVHRUZLXHWLO-WSDLNYQXSA-N 480.542 4.154 0 40 JIAB CC[C@]1(c2ccc(F)cc2)NC(=O)N(CCC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 40024994 FNWZDYUTXNEWAQ-HHHXNRCGSA-N 473.504 4.243 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399285 JKPGLAAKKCHQPT-QGZVFWFLSA-N 451.914 4.355 0 40 JIAB COc1ccc(CNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1OC 44900772 AYANNVUXPUQMJK-UHFFFAOYSA-N 474.966 4.396 0 40 JIAB O=C1c2ccccc2C(=O)N1CN(C(=O)c1ccccc1)c1ccccc1I 59502225 RHSHDGKQJBCEAU-UHFFFAOYSA-N 482.277 4.192 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCC[C@](O)(c3nccn3C)C(F)(F)F)cc2)o1 62590014 BKVHTWHIWNWAJQ-QHCPKHFHSA-N 485.466 4.016 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817175 JTKFXNDFCFXGFM-UHFFFAOYSA-N 474.030 4.164 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1CN(C)C(C)C 65614944 PFASDOJHLDFLIH-JOCHJYFZSA-N 458.002 4.110 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1OC 67261720 IIRUYNVJKATIQQ-HNNXBMFYSA-N 463.925 4.491 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)N3CCN(C(=O)CCC(C)C)CC3)c2Cl)cc1 78648320 ZEMBHNVSHDOVOV-ZRDIBKRKSA-N 457.018 4.322 0 40 JIAB O=C(c1ccccc1OCc1ccc(Cl)cc1Cl)N1CCC[C@H](C(=O)N2CCOCC2)C1 84497925 LRQLZXLOUPXECP-KRWDZBQOSA-N 477.388 4.283 0 40 JIAB O=C(CCc1nc(CSc2nc3cc(Cl)ccc3o2)no1)Nc1ccc2c(c1)OCO2 95481953 UUYRCDGQYMKIOT-UHFFFAOYSA-N 458.883 4.457 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCO2 96221932 RPMPZOUQNVRESS-KRWDZBQOSA-N 458.422 4.344 0 40 JIAB biogenic CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)C1=O 104307667 WOTNYBZHYSVSHD-NVSCQINXSA-N 492.526 4.418 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl 138524772 BSKAMUCDFKPQQS-UHFFFAOYSA-N 469.719 4.012 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CSCc1ccc(Br)cc1 222492995 PIFWHYOHYPVMCZ-CQSZACIVSA-N 469.832 4.499 0 40 JIAB CC[C@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222809754 JODHRVILMCLDBP-HXUWFJFHSA-N 460.983 4.363 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3ccccc3Cl)S(C)(=O)=O)cc2)cc1OC 224671282 QUNQJWQVKZJUOB-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)cc1 224799333 BRPYNGSBHMGIIN-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1 224825723 BAJDUINEAOXZLZ-UHFFFAOYSA-N 496.629 4.395 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1 224858280 MAJJHTVYVRDOHV-UHFFFAOYSA-N 480.464 4.428 0 40 JIAB CCOc1ccc(CCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225213817 PEJYCCOLHQQZPQ-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 225343243 HSYPYFJGNXGDPH-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB CC(C)Oc1cccc(N(CC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 225584999 BBYBYTZIPRRGAJ-UHFFFAOYSA-N 492.648 4.022 0 40 JIAB COc1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917206 KOAYSKPGLSAUQF-UHFFFAOYSA-N 450.549 4.173 0 40 JIAB Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994252 LYQVMNASKUZBFD-UHFFFAOYSA-N 473.646 4.383 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 226033224 UVVJVWSRBUEDAX-UHFFFAOYSA-N 450.604 4.428 0 40 JIAB CCCOC(=O)c1ccc(Nc2cnn(C34C[C@@H]5CC(C[C@H](C5)C3)[C@H]4C(=O)O)c(=O)c2Cl)cc1 245231280 AUUFLTMKBHNXGA-JMEFMEBSSA-N 485.968 4.443 0 40 JIAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 257208436 BMDUJWYAPIULBK-HXUWFJFHSA-N 491.824 4.372 0 40 JIAB Cc1cc(C)n(-c2cccc(C(=O)N3CCN(C)C[C@@H](Cc4ccc5ncccc5c4)C3)c2)n1 257218688 DECYDKBYERJKSO-HSZRJFAPSA-N 453.590 4.284 0 40 JIAB Cc1c(F)cccc1NC(=O)CN1CCC2(CC1)CN(S(=O)(=O)Cc1ccccc1)C(C)(C)C2 257220898 DMSDWNABBRWKIZ-UHFFFAOYSA-N 487.641 4.169 0 40 JIAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3cccc(N4CCOCC4)c3C)n2)cc1 257321777 WDEYKQHKBWPXGE-VWLOTQADSA-N 458.562 4.275 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4cncc(-c5cncnc5)c4)C3)n2)cc1 257328252 XEVWJHXTWHVTFS-GOSISDBHSA-N 468.517 4.068 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N(C)c2ccc(C)c(C)c2)C1 260749222 UIDDYHHRUWPZPE-SFHVURJKSA-N 465.015 4.419 0 40 JIAB COc1ccccc1CN1CC[C@@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 306130446 JGLFXZDYJLEOSF-VAVYLYDRSA-N 485.632 4.072 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl)Nc1ccccc1 408564527 ZCJQLADFRLZGCT-UHFFFAOYSA-N 456.951 4.499 0 40 JIAB CCOc1c(Cl)cc(Cl)cc1CN(C(C)=O)c1ccc(N2CCOCC2)c(C(=O)O)c1 408564901 GGZOVODVBVFVSH-UHFFFAOYSA-N 467.349 4.480 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 408594020 DCOMSXXWLYTGOT-CQSZACIVSA-N 496.618 4.138 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1 408663509 YMKGBJLLCJFRMI-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@H]21 408664868 POFUXABPDJINJO-SFPRVHAESA-N 498.457 4.203 0 40 JIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C[C@@H]1Oc2ccc(Cl)cc2NC1=O 408971800 LKLNOVIVIRHMBJ-FQEVSTJZSA-N 488.327 4.339 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccc(C)cc3)CC2=O)cc1 409136545 VANLJOFWZUNKEZ-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O 409244848 JNBHDRIUJACTFD-WOJGMQOQSA-N 475.904 4.198 0 40 JIAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 409246321 AZRMARFNYLLITC-HXUWFJFHSA-N 466.603 4.026 0 40 JIAB CC(=O)N1CCCc2cc(NC(=O)c3cccc(NC(=O)[C@@H]4Cc5ccccc5O4)c3)ccc21 523335061 TXKVJRGHPLBBKR-VWLOTQADSA-N 455.514 4.180 0 40 JIAB COc1ccc(CCN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)O)cc1OC 585263998 XRDAUQMFPFCVLI-UHFFFAOYSA-N 479.529 4.061 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)ccc1OCCn1cc(C)cn1 585272774 WNULBQMHCPQNFY-MHZLTWQESA-N 483.584 4.214 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1cccc(F)c1)CC2 643581483 FTRJAMGELLOVAM-QPPBQGQZSA-N 475.649 4.034 0 40 JIAB CN(Cc1ccc(OCc2nccn2C)cc1)C[C@@H](O)COc1cc(Cl)cc(Cl)c1 1655325461 DOXFPSPMHOYLCA-LJQANCHMSA-N 450.366 4.178 0 40 JIAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(Cc1ccccc1OCc1cccc(F)c1)C2 1848355924 UGJYINZXPKNFSD-CRXYYGHGSA-N 473.592 4.446 0 40 JIAB CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 1857626332 ULXXDDBFHOBEHA-INIZCTEOSA-N 485.947 4.390 0 40 JIAB COc1ccc(CN(Cc2cc3cc(OC)ccc3[nH]c2=O)S(=O)(=O)c2ccccc2F)cc1 918282 FOQZIZZLCFLSKV-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1 925895 DMSZMTOGICLRBM-UHFFFAOYSA-N 450.612 4.486 0 40 JIAB C[C@@H](C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N3CCOCC3)cc2)n1 932084 YMNKISWXJOBEFZ-FQEVSTJZSA-N 480.572 4.201 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2CCc2ccccc2)cc1 1223723 UTFDNJFEFKNEHY-UHFFFAOYSA-N 488.569 4.411 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)c1OC 1411796 SDFRUNAVCGPPJN-LWUPDDLQSA-N 484.577 4.237 0 40 JIAB O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@@H]2C(F)(F)F 2208487 STIQVRVDJHTPFE-YLJYHZDGSA-N 458.440 4.245 0 40 JIAB Cc1ccc(CNC(=O)c2c(N)n(-c3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2251134 HJUOQOHCNFXWAA-UHFFFAOYSA-N 451.486 4.123 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)ccc1OCc1ccccc1 2424176 IGHBQPFARMRERP-SANMLTNESA-N 484.552 4.487 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(C)ccc21 2690400 UBUIEGCRFBKOMO-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cc(C)ccc1C 2691049 RFHPZTRTEXUTRI-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB O=C(NCCCn1cccn1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2804946 ROKCNWPCXAAYBL-UHFFFAOYSA-N 454.865 4.147 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 3347369 LPGZUDBVQDHRIS-SFHVURJKSA-N 472.574 4.193 0 40 JIAB Cc1nnc(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)s1 3389150 RAXNOIHLFKEYSP-UHFFFAOYSA-N 453.593 4.027 0 40 JIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@@H]3C[C@H](C(=O)O)[C@]12C 4293123 VKIGFRHFMSSVNB-BJZHMGRLSA-N 462.583 4.337 0 40 JIAB O=C(CCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 8680005 LYGQCPKOJUZZCV-SANMLTNESA-N 489.551 4.168 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1)c1ccccc1 8733742 WXRKHSWEXGVBEM-GOSISDBHSA-N 463.559 4.105 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H]3CCOC(C)(C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 8762137 UKCIZDHVNHWZBT-RXVVDRJESA-N 496.604 4.233 0 40 JIAB biogenic C[C@@H](NC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O)c1ccccc1 8782317 FXCYPJUAHOLMTE-QGZVFWFLSA-N 485.993 4.236 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)o1 8825306 VFSCXSBHUONRGL-UHFFFAOYSA-N 467.934 4.243 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3cc(C)cc(C)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 9299786 KKPOLPGSBCMAPH-UHFFFAOYSA-N 461.591 4.317 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2ccc(F)cc2)cc1 9380897 KLRNRNMAKXSDHW-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(C)c1 9390959 FIVYYHCGZJUHJO-UHFFFAOYSA-N 468.623 4.064 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC 9409081 MLHWETXKUJOVOY-XMMPIXPASA-N 451.523 4.161 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1S(=O)(=O)Nc1ccc(F)cc1 9509190 NTVRGWRNVJGJCP-UHFFFAOYSA-N 456.467 4.014 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1 9600069 HSLWCVYZSQMRIN-UHFFFAOYSA-N 489.966 4.409 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Cl)c(Cl)c1 9632786 PAZYENOUXSRWPK-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)/C=C/c2ccc(Br)o2)sc(C)c1C 9633925 KUYJPWOOTPSRIE-SOFGYWHQSA-N 456.314 4.092 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(C)c1 9737517 DFNOAFOEQLNNPM-FQEVSTJZSA-N 450.564 4.111 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc2c(c1)OCCO2 9753658 VMIAQQCVXXKRNG-QFIPXVFZSA-N 465.579 4.052 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccccc2C)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9974090 FEQVBUPXHIAABW-XZOQPEGZSA-N 475.497 4.086 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1Cl 10104844 XAVHUOQGUUJERE-UHFFFAOYSA-N 463.969 4.033 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1Cl 10127289 DIRWDVQNADOBAL-SECBINFHSA-N 452.157 4.061 0 40 JIAB O=C(CCNS(=O)(=O)/C=C/c1ccccc1)NCc1ccc(-c2ccc(Br)cc2)o1 10215148 PCEVPYJQHDEFSS-FYWRMAATSA-N 489.391 4.306 0 40 JIAB C[C@H]1Cc2nc(SCC(=O)N3CCCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1 11726557 RDUBQIILWVLXMB-KRWDZBQOSA-N 463.628 4.400 0 40 JIAB COCCCn1c(SCC(=O)N(C)Cc2ccc(C)cc2)nc2cc(Cl)ccc2c1=O 12092243 IKKALBMFIFIGJJ-UHFFFAOYSA-N 459.999 4.146 0 40 JIAB O=C(CSCc1ccccc1)Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 12128819 COBHYMTXNKSZTR-UHFFFAOYSA-N 457.559 4.372 0 40 JIAB CNC(=S)NNc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 12436968 YVGOJWBZZWAORB-UHFFFAOYSA-N 459.619 4.387 0 40 JIAB COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2cccnc2)cc1OC 12643881 WYHRYGMOWWYEFV-UHFFFAOYSA-N 457.530 4.134 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)CCCc2ccc(Br)s2)c1 12746790 VKUQZGICQCYKEG-UHFFFAOYSA-N 475.430 4.208 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12767877 LXOUEQKTIRSLAF-UHFFFAOYSA-N 456.713 4.042 0 40 JIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2 12776670 LCIAVYSYQMZAJC-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 12920301 PLRADIZLKAECBV-VWLOTQADSA-N 454.636 4.480 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(N5CCCC5=O)cc4)cc3C2=O)cc1 12927051 DOHXWLLOJNTERV-UHFFFAOYSA-N 469.497 4.265 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12 12949231 IJKZYZJHMNQXRO-MRXNPFEDSA-N 458.967 4.005 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc(Cl)c1OC 12994825 MLNLEIAFHZKUPW-QPJJXVBHSA-N 486.952 4.367 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1 13010133 VKQGJUBPMMYVBX-UHFFFAOYSA-N 464.551 4.222 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)N(c2ccc(C)cc2)N1 13038486 OXMKRSUKSZAAHI-JWQCQUIFSA-N 450.542 4.423 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H](C)Cc2cccs2)cc1 13069349 RVLPXQPAMDSVPA-GOSISDBHSA-N 472.632 4.281 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1 13506230 QWOMJRLORRGKRQ-DEOSSOPVSA-N 476.602 4.015 0 40 JIAB COc1cccc([C@H]2CC(=O)Nc3nc(SCc4ccccc4Cl)[nH]c(=O)c32)c1OC 13567270 KTWNJHJMPCGECK-CQSZACIVSA-N 457.939 4.207 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 13583364 SMAVSOPBOHDYQX-UHFFFAOYSA-N 496.032 4.049 0 40 JIAB COc1cc2c(cc1OC)[C@H]1C[C@@H](C[C@@H]3CCCCN31)OC(=O)C[C@@H](O)c1ccc(O)c-2c1 14828734 AZYBQXPITOLDBL-HFTZPDGKSA-N 453.535 4.115 0 40 JIAB biogenic COc1ccc([C@H]2C(=O)N(c3cc(OC)ccc3OC)CC(=O)N2c2ccc(C)cc2C)cc1 15412831 SJYPQCOWALDMLP-SANMLTNESA-N 460.530 4.450 0 40 JIAB COc1cc(-c2nc(SCC(=O)NCCc3ccccc3)nc3c2CCCC3)cc(OC)c1OC 16195286 GPRRECQEYWSEBA-UHFFFAOYSA-N 493.629 4.499 0 40 JIAB CCCOc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 16741764 AHLLYDNJMWVZDC-JOCHJYFZSA-N 459.608 4.340 0 40 JIAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(OC)cc3OC)c2C)c(C)o1 17316125 PBIUYAFGXJPVGT-UHFFFAOYSA-N 477.521 4.266 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)Nc1cccc2nsnc12 19077363 XACKVQIXOYNTSM-UHFFFAOYSA-N 488.554 4.399 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cccc(C(C)=O)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936109 FSQAXERJGGFEJQ-XMMPIXPASA-N 466.559 4.288 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(Cl)cc1 20007419 QDEVCJOJPOPXGI-GCJKJVERSA-N 487.021 4.424 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20451370 YOGQCSJCXDACPZ-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CCN1CCN(C[C@@H](O)CN2CCn3c4c(c5cc(C6CCCCC6)ccc53)CCC[C@@H]42)CC1 20828655 TWVJVHCTCLPIGE-YWEHKCAJSA-N 464.698 4.380 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1 20971595 ZMUYGLWJEPTAGZ-QPJJXVBHSA-N 492.244 4.281 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)C(=O)c1c[nH]c2ccccc12 21724134 LFTHMFZPWJQNBQ-LLVKDONJSA-N 481.357 4.344 0 40 JIAB Cc1ccc(-c2noc(CN(C(=O)COc3ccc(I)cc3)C(C)C)n2)cc1 22257789 XBWIXZIUPIVZDB-UHFFFAOYSA-N 491.329 4.466 0 40 JIAB Cc1noc2nc(C3CC3)cc(C(=O)OCc3csc(CC(=O)NCc4ccccc4)n3)c12 22526651 GZTNSFRTRSZAHE-UHFFFAOYSA-N 462.531 4.081 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1 22536965 XNGFQMYTWSLWDO-QGZVFWFLSA-N 472.538 4.281 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(CC)nn3c2O)N2CCN(c3ccccc3)CC2)cc1 22854577 PIJYCFXGTIHVJJ-JOCHJYFZSA-N 463.607 4.369 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc4ccc(OC)cc4s3)cc2)cc1 23055178 RFJAXIWWHBDIJI-UHFFFAOYSA-N 469.544 4.367 0 40 JIAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23559638 RGLMVTZNBUHHIJ-UHFFFAOYSA-N 451.452 4.402 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)N1CCc2ccccc21 26109893 GIJMQTBYGMSWDO-INIZCTEOSA-N 453.391 4.125 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1 27361111 SNFNMLCSPVWLCA-MUUNZHRXSA-N 486.616 4.248 0 40 JIAB C[C@@H](Oc1ccccc1F)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27745289 YCOGKDYXQNMTFL-APWZRJJASA-N 475.513 4.208 0 40 JIAB COc1ccc([C@H](CNS(=O)(=O)c2cc(OC)c(OC)cc2F)c2c[nH]c3ccccc23)cc1 27945611 DHAZAGUBLLCPLV-IBGZPJMESA-N 484.549 4.443 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1 32604136 LOMGQXXPFLNZKH-UHFFFAOYSA-N 462.959 4.278 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)[C@@H]1CCCN(C(=O)N2CCCC2)C1 32921979 FTDCTZKHXSMILT-JOCHJYFZSA-N 457.578 4.083 0 40 JIAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4cccc(C(F)(F)F)c4)nc3s2)cc1 32996110 YOLZSZAOLYCGOF-UHFFFAOYSA-N 475.452 4.167 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)C)cc2c1 35313503 AYPDJESBCKFOHJ-XMMPIXPASA-N 450.535 4.074 0 40 JIAB O=C1N[C@H](CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(O)=Nc2ccccc21 36596980 ZOWWSJBODALNSB-RUZDIDTESA-N 482.584 4.101 0 40 JIAB CCc1cccc(NC(=O)CSc2nc3nc(N4CCC(C)CC4)sc3c(=O)n2CC)c1 38653190 NLBIXUIDRIHCDO-UHFFFAOYSA-N 471.652 4.402 0 40 JIAB CCc1nn2c(nnc3c(=O)n([C@@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40395918 HWSLHEBMLBSMPO-FQEVSTJZSA-N 473.920 4.190 0 40 JIAB Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c(=O)n(-c2ccccc2)n1C 44880439 LQVVNKDHTUFIAG-UHFFFAOYSA-N 496.976 4.191 0 40 JIAB COc1ccc(CNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1OC 44903701 MKYKRINJUDGDKJ-SANMLTNESA-N 462.571 4.408 0 40 JIAB CC(=O)Nc1cccc(-n2nnnc2SCC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)c1 46580455 GJJYECVWOXNJEA-UHFFFAOYSA-N 482.585 4.213 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccco3)c2=O)=N1 58872202 ABYXVEHEHQVSNO-RNHBDSLOSA-N 464.587 4.295 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1CCc1ccccc1 64817078 KHBZZCWFBYNUON-UHFFFAOYSA-N 491.617 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc4ccccc34)Oc3ccccc32)cc1 64986250 KTTDBFBAHLUIHO-RUZDIDTESA-N 474.538 4.443 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 89825854 UQEFZTMDNAHQCC-QHCPKHFHSA-N 487.984 4.165 0 40 JIAB COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)c2c1 96114415 BIRUHIUQHLZQSL-INIZCTEOSA-N 498.443 4.427 0 40 JIAB biogenic CN(C)c1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 96318898 VGLJLFYNVPNPJN-JPYJTQIMSA-N 486.018 4.343 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@H](c6ccco6)[C@H]45)[C@@H]3C2=O)cc1 101261668 CKDGPSZNZCCFFV-GDAHHVIVSA-N 464.568 4.016 0 40 JIAB CC(C)COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OCC(C)C)[C@@H]1c1ccc(C(C)(C)C)cc1 102691904 ICIVDNVOXDDQQT-GRSOWLQASA-N 460.611 4.422 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3CC)CC2=O)cc1 138730618 ZNRBEIMMXGDLCR-OAQYLSRUSA-N 480.561 4.131 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222600072 OLDPGQUVQXTZNI-NRFANRHFSA-N 458.986 4.376 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1C 222709638 QUVQUUQDATUVLC-UHFFFAOYSA-N 464.587 4.487 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)cc1OCC 223634072 DVSZYKPUCALESK-AWEZNQCLSA-N 452.598 4.204 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccc(C)cc2)cc1 223913509 ASMQHSISQOAYPS-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2Cl)c1 223959091 CZCDQJNIJVOBNV-UHFFFAOYSA-N 458.967 4.396 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)s2)cc1 223962300 MLGFWWJJALXICY-UHFFFAOYSA-N 456.593 4.249 0 40 JIAB Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)nc1 224004014 XEBAXIBMEPDKIL-ZEQRLZLVSA-N 455.543 4.482 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 224100109 LJXLCCMDRLKTDU-UHFFFAOYSA-N 450.516 4.168 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 224666393 FYXUXTQTEAYNBT-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 224775704 RFZQNLICLTXPKI-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB CCOc1ccc(C(=O)NCCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224821280 JIEAHKVKEKYWTN-UHFFFAOYSA-N 466.603 4.187 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCSC1CCCC1)S(=O)(=O)c1ccc(C)cc1 225598923 VLLQZGMPWLACRB-UHFFFAOYSA-N 476.664 4.381 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cccn2)C1)N1CCCCC1 257281631 OQESIKVKCGTIDC-AREMUKBSSA-N 487.044 4.407 0 40 JIAB O=C(NC1CCCC1)c1cnn2c([C@H]3CCCN3C(=O)c3cccc(N4CCCCC4)c3)ccnc12 257342531 ZPBHHJUPWQGWCW-XMMPIXPASA-N 486.620 4.369 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1NC(=O)c1ccc(Cl)cc1 408554587 CMTCMSVGQIQQSP-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 408562743 RXVBLKBUOPXQBH-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB COc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c(OC)cc1Cl 408590570 HVWQYAMFXNTJHQ-KRWDZBQOSA-N 481.014 4.322 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 408630205 PJLDZAAOGKOAKS-UHFFFAOYSA-N 483.565 4.142 0 40 JIAB O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656416 MGTSGFXPLYPNRV-CWYKYOEBSA-N 492.358 4.276 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408656909 SYNSKTBPINQESC-GCSGKQKWSA-N 474.944 4.022 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 408905873 AGHWASPKGLDHQQ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409058494 PAASBQXCUOCVBJ-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409133658 NSEVITFKUMTPTG-UHFFFAOYSA-N 452.576 4.096 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409206151 HWHSUHIHHFNLHG-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)n(CCc2c[nH]c3ccccc23)c(C)cc1=O 409413342 AJADKSGDBVDQJG-JOCHJYFZSA-N 490.556 4.299 0 40 JIAB Cc1cccc(NC(=O)[C@H]2CCCN(C(=O)c3cccc(C(=O)N(C)c4ccccc4)c3)C2)n1 519103715 AVMOFIJBDWUDOT-QFIPXVFZSA-N 456.546 4.158 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCC[C@H]1c1nc2ccccc2[nH]1 524733825 SSVSJYRMOBCESY-RPLLCQBOSA-N 491.551 4.432 0 40 JIAB Cc1nc(NC2CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)c2cc(C)sc2n1 585293379 WALMUGPPJDVFKE-UHFFFAOYSA-N 481.666 4.096 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2c(-c3ccncc3)noc2C)Cc2ccc(F)cc21 643558994 YOLORZUBDXVJHD-UHFFFAOYSA-N 493.583 4.294 0 40 JIAB O=C1NC[C@@]2(CCCCCOc3ccccc31)CCCN(C(=O)COc1ccccc1F)C2 643559543 QWPBMTUJAIIAJL-AREMUKBSSA-N 454.542 4.196 0 40 JIAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2cc(CC(C)C)no2)Cc2ccccc21 643565393 DTBSTOMCCKBKSH-UHFFFAOYSA-N 454.615 4.230 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3ccccc3)Cc3ccccc31)N2CC1CC1 643577496 NBFNUMBKPHVHDK-FTJBHMTQSA-N 475.633 4.484 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)c2cccc(N(C)C)c2)Cc2ccccc21 643579533 FLAWQYMUMACQSL-UHFFFAOYSA-N 499.659 4.439 0 40 JIAB Cc1cccc(-c2nnc3n2C[C@H](C(=O)N2C[C@H]4CC[C@H]2[C@@H]2CN(Cc5ccccc5)C[C@H]42)CC3)c1 656425187 ATPNXPKMRIGSQO-ACFIUOAZSA-N 481.644 4.185 0 40 JIAB CNC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2)ccc1Cl 1565524844 QKUZNJAEZQXVHO-KWMVLACMSA-N 458.002 4.092 0 40 JIAB CC(=O)N1CCC(CC(=O)Nc2ccc(Cl)c(Cl)c2)(N2Cc3ccccc3C2=O)CC1 1565524916 XOUVGLIYRLAZGB-UHFFFAOYSA-N 460.361 4.359 0 40 JIAB Cc1cccc(C(=O)N2CCN3CC(=O)Nc4cc(-c5ccc(F)cc5F)ccc4OC[C@H]3C2)c1 1772594718 UNCBXVSJXPIZHR-OAQYLSRUSA-N 477.511 4.098 0 40 JIAB Cc1ccc(OC(C)(C)C(=O)N2CCC3(CC2)CO[C@@H]([C@@]2(C)CC[C@H](C(C)(C)O)O2)C3)cc1 2037850091 SMUAPAVJOLZFOX-XLGIIRLISA-N 459.627 4.259 0 40 JIAB Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(Cc2cccc(Cl)c2)C3=O)on1 2037873578 XUCAZHGHKBYZPU-VWNXMTODSA-N 493.991 4.394 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3ccc(F)c(c3)OCCN(Cc3ccc(F)cn3)CCCC[C@H]12 2037985560 NULTYUJMRCXHMD-DHIUTWEWSA-N 459.537 4.044 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2ccccc2)c1C 838452 CXRSYJAHTHQHAI-UHFFFAOYSA-N 484.530 4.374 0 40 JIAB COc1ccc(NC(=O)c2c(C(=O)Nc3cccc(C)c3C)sc3nc(C)cc(=O)n23)cc1 959729 BSJYOWXFDXWQPS-UHFFFAOYSA-N 462.531 4.194 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NCc1ccc(Cl)cc1Cl 983560 ZUEVKQCFJLEJQR-UHFFFAOYSA-N 479.385 4.167 0 40 JIAB COC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O 1018638 AZUXKVPRIJUGKL-YVLHZVERSA-N 462.321 4.237 0 40 JIAB CC1(C)Cc2nc3nc(SCC(=O)c4ccc(Br)cc4)nc(O)c3cc2CO1 2216773 FCIKDMQFQCNGPX-UHFFFAOYSA-N 460.353 4.319 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1CCc2ccccc2C1 2269165 RYMDNYBCZUAGKM-UHFFFAOYSA-N 470.367 4.494 0 40 JIAB Cc1c(C2=CCCCC2)c2ccccn2c1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 3215710 XWCZHMYXCGKQAQ-UHFFFAOYSA-N 464.587 4.457 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c1)OCO2 3330856 YJKZCXSDIVTQRY-HNNXBMFYSA-N 478.526 4.010 0 40 JIAB COc1ccc([C@@H]2C[C@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CCN3C2)cc1 5220693 VEJCWCSDKURLNQ-DUXKGJEZSA-N 455.551 4.146 0 40 JIAB biogenic CCOc1cc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc(OCC)c1OCC 5948463 YYUQLFMHRBQXTJ-UHFFFAOYSA-N 482.400 4.475 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1OC 6283221 XSYXMKVMYPWCEZ-DYESRHJHSA-N 481.618 4.162 0 40 JIAB COc1cc(C=O)cc(I)c1OCc1ccc(I)cc1 8444168 WDUGAQRMMVXKOO-UHFFFAOYSA-N 494.066 4.296 0 40 JIAB COc1ccc(CNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 8836392 GQLOUXZUHCVWMC-UHFFFAOYSA-N 450.520 4.060 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)c3ccc(OC(F)F)c(OC)c3)cc(=O)oc2c1 8854305 KJPJTXSDVPRGCM-UHFFFAOYSA-N 463.389 4.328 0 40 JIAB COC(=O)CN1C(=O)N(c2ccc(Cl)cc2)[C@H](N(O)C(=O)Nc2ccc(Cl)cc2)C1(C)C 8926405 BOODNIKWPGIMHQ-GOSISDBHSA-N 481.336 4.436 0 40 JIAB COc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccccc2)cc1 9295144 ZDFDLERCCBPNSF-DHIUTWEWSA-N 473.558 4.264 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)nnc2N2CCOCC2)cc1 9336215 MVQGRHHCIMHTGA-UHFFFAOYSA-N 492.605 4.091 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(N2CCCS2(=O)=O)cc1 9415211 OWUDOHPMTJJBIS-UHFFFAOYSA-N 490.560 4.148 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nnc(C5CCCCC5)s4)CC3)CC2=O)cc1 9426621 HIDCALDSKUNIFT-FQEVSTJZSA-N 495.649 4.124 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1 9459985 RCAGUZCXJGVQLW-UHFFFAOYSA-N 483.590 4.127 0 40 JIAB CCCn1c(CCC(=O)N(C)Cc2ccc(CC)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9467380 LAFCIZSAZBNJNQ-UHFFFAOYSA-N 496.677 4.384 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)c(OC)c1 9569418 RVKZMVKMCJPDML-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@H]3CCCc4ccccc43)n2N)cc1 9589388 GWGCHDHZLHNMNP-VGSWGCGISA-N 465.623 4.369 0 40 JIAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 9645921 MONRYIVNOQOXSK-UHFFFAOYSA-N 456.589 4.103 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1 9694884 DETDNMVDFAKXEY-UHFFFAOYSA-N 454.738 4.037 0 40 JIAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccccc1 9752871 FDINZVDGGKGENF-VWLOTQADSA-N 461.518 4.052 0 40 JIAB CCCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)c1CC 9884660 AMEZSSBSBVVIIP-UHFFFAOYSA-N 459.546 4.437 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(N2CCCC2=O)cc1 9911157 HRXVHDMPTHMSIA-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccccc32)c1 9971090 WQDZOEXWFSPEDW-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c1 9973715 ZEAWYXYUPLIVNM-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc1)S(C)(=O)=O 10034883 YMJNKWIGDQNZRZ-UHFFFAOYSA-N 479.602 4.352 0 40 JIAB CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21 10059112 GCYNINDEOFNGOP-QGZVFWFLSA-N 473.186 4.490 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O 10284382 TWCITRSMVZETEY-UHFFFAOYSA-N 478.593 4.422 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 10333409 XPOIOMJWJDLFNP-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cccs2)cc1 12469771 OAPQGBDCXVXSCD-UHFFFAOYSA-N 496.701 4.422 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCCCCC2)c1 12533077 YQEQJRNNQFCMKC-UHFFFAOYSA-N 450.004 4.370 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)CC2)c1C 12553217 CXQIUWYZAMHIRO-UHFFFAOYSA-N 494.661 4.165 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(=O)NC3CCCC3)cc2)C1 12787173 ZSIYJUOYNWLCJN-SFHVURJKSA-N 469.607 4.032 0 40 JIAB COc1ccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2)cc1 13027064 QDIYPATVSZDKNM-ZEQKJWHPSA-N 478.614 4.310 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc2c1CCCC2 13056012 ZBFDLQPJOQUEST-UHFFFAOYSA-N 462.015 4.218 0 40 JIAB Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(C(=O)CCC5CCCC5)CC4)nc32)c1 13083115 ODOAJONEKORFCW-UHFFFAOYSA-N 462.598 4.268 0 40 JIAB CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 13495709 YBAPHQCSPIWBMQ-OAQYLSRUSA-N 476.537 4.105 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1 14277120 LAHQXMGQBKUHRL-UHFFFAOYSA-N 478.593 4.283 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCCCn3cnc4ccccc43)cc2)ccc1F 15137399 GJMWQOCYNGQFOL-UHFFFAOYSA-N 466.538 4.105 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c(OC)c1 15830620 RIDLQIWAJLFGAA-WXQAMHPUSA-N 496.585 4.152 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)CC2)c1C 15964243 HDPRVXYTWWLTHF-UHFFFAOYSA-N 476.042 4.094 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16012731 PABVDNFZBVUBAR-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1C 16312582 XALNYMCCEZWRFK-UHFFFAOYSA-N 467.513 4.051 0 40 JIAB O=C(Nc1ccc(Cc2ccc(NC(=O)Nc3nncs3)cc2)cc1)Nc1nncs1 16401932 RLTANTWCIKKHKL-UHFFFAOYSA-N 452.525 4.268 0 40 JIAB Cc1cccc(-c2nnc([C@@H](C)OC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)o2)c1 17529436 KMNLDGBTCCQEIK-GOSISDBHSA-N 469.563 4.446 0 40 JIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1 17971199 PUNZTPRGCFQYAC-UHFFFAOYSA-N 467.938 4.380 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)cc1 19820840 YLAKESDQMPJHCE-BJKOFHAPSA-N 455.514 4.366 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20011466 MEBMXPCOTLBVMW-OAQYLSRUSA-N 466.603 4.380 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1 20017725 KBFYPYSWPWEBBS-GFCCVEGCSA-N 478.439 4.032 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20493534 YUJYBTDAQWJFOL-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB O=S(=O)(N[C@H]1Cc2ccccc2[C@@H]1N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 22920499 DGOIUSRBQKXVIF-UIOOFZCWSA-N 482.049 4.102 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)C1 24601258 LYPNAVVKYHQNAY-VURDRKPISA-N 451.998 4.050 0 40 JIAB CCn1c(SCC(=O)N2c3ccccc3C[C@@H]2C)nc2ccc(Br)cc2c1=O 29874065 VIWSMUBLEYKVCM-ZDUSSCGKSA-N 458.381 4.249 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(NS(C)(=O)=O)c2)c2c[nH]c3ccccc23)cc1 30011393 IEHJIJKTJAUFHR-QFIPXVFZSA-N 463.559 4.110 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1 32640516 IFBMXPOEWRNTTK-AEFFLSMTSA-N 487.430 4.286 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1)OCc1ccccc1 32857523 RIHYJKBIZPSTRT-RUZDIDTESA-N 471.557 4.189 0 40 JIAB O=C(COc1cccc(-c2nc(-c3ccccc3)no2)c1)N1CCN(c2ccccc2F)CC1 33012333 YFCFENNWVJSFKU-UHFFFAOYSA-N 458.493 4.270 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35099249 ZHCQVLVRZGUEJE-XQBPLPMBSA-N 462.399 4.498 0 40 JIAB C[C@@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 35349109 LGMZYQFVYJWXRR-IYJATWDHSA-N 486.037 4.023 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 36370269 MDZNWBSRMUOZDD-YKSBVNFPSA-N 455.649 4.287 0 40 JIAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC 38772838 FJVOGNBMAAAUTL-UHFFFAOYSA-N 474.966 4.396 0 40 JIAB CCOc1ccc(-n2ccn3c(S[C@@H](CC)C(=O)Nc4cc(F)ccc4F)nnc3c2=O)cc1 46047924 MKZVUZVNRNUVDI-IBGZPJMESA-N 485.516 4.067 0 40 JIAB Cc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)c(Br)c1 49002459 FSXOMUXMFPKEJR-UHFFFAOYSA-N 483.297 4.414 0 40 JIAB O=C(N[C@@H](C(Cl)(Cl)Cl)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 57291973 MTEXSRQWYNTUDG-CQSZACIVSA-N 471.587 4.349 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2nc3cc(C)nc(-c4ccc(C(F)(F)F)cc4)n3c2=O)c(C)c1 67226447 JJPJUWRYCGSGOS-UHFFFAOYSA-N 469.467 4.449 0 40 JIAB COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccccc2)cc1Cl 67236715 NQCONPLEJLJHHK-UHFFFAOYSA-N 454.939 4.415 0 40 JIAB Cc1nc(-c2cccc(F)c2)n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c1CCO 67316917 ODVHSVLLPLZQIY-UHFFFAOYSA-N 483.849 4.204 0 40 JIAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1Cl 72328725 ZHDWMVPGZRSRDH-UHFFFAOYSA-N 452.942 4.294 0 40 JIAB NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)CC1 96775251 SFWDNUFWROHKSG-RUWPXLGMSA-N 492.570 4.285 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102759699 DAYQNLSVLIETRN-PQNGQFLHSA-N 494.931 4.417 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 223764364 DBHXFWFFHUWLNQ-UHFFFAOYSA-N 452.576 4.444 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 224083038 AUOQKSFEHYAKTR-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2C)cc1 224180009 KRNDMGZUYNARJD-OSVNEOKWSA-N 450.560 4.420 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 224761922 BXMQZJHSRFJZLD-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 225370654 ZYZDKYLKSSNORS-SFHVURJKSA-N 485.581 4.138 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226033553 UDPKUDFWOFOZMR-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@H]3[C@H]2Sc2[nH]c(=O)sc2[C@H]3c2ccccc2)cc1 245237302 YSRSVZLQFZSWCP-XLXGLBAESA-N 474.607 4.423 0 40 JIAB COCCC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257208223 BLFAMIDTIAGFPG-REWPJTCUSA-N 458.986 4.021 0 40 JIAB O=C1CCCC[C@]2(CN(C(=O)c3cccc(Oc4ncccn4)c3)C[C@H]2c2cccc(F)c2)N1 257220475 DKZJEIQIEIOMHU-BKMJKUGQSA-N 460.509 4.077 0 40 JIAB COc1cccc([C@H]2CN(Cc3ccccc3)C(=O)C23CCN(C(=O)CC(C)(C)CC(=O)O)CC3)c1 257262951 LNTIYGITGCLXAY-XMMPIXPASA-N 492.616 4.321 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 260746524 SHCRFIODGUNMFM-ZBFHGGJFSA-N 471.406 4.280 0 40 JIAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1cc(C)ccc1C 260830742 RGABXLNVODKFQG-MRXNPFEDSA-N 465.413 4.054 0 40 JIAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 260926524 IZUILKPAVONETH-NIYFSFCBSA-N 476.598 4.150 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N[C@@H](C)CCc1ccccc1 408583268 GTKXYOZRNHKEEY-FQEVSTJZSA-N 458.624 4.122 0 40 JIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)cc1 408587949 VAXHQKCFTNLXJZ-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(N)s2)sc2c1CC[C@@H](C(C)(C)C)C2 408600095 UJKAQDNNRNGVMV-SNVBAGLBSA-N 454.643 4.240 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c1 408640211 ICONQJVWCLNMLJ-CEMLEFRQSA-N 474.557 4.250 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(F)cc1 408642203 DSTHRWNWGAFGIR-IAGOWNOFSA-N 475.303 4.324 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C(C)C[C@H]3C2=O)cc1 408642749 FDLGIEXQYGRRPE-LDQXTDLNSA-N 480.948 4.319 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]21 408648863 KJXDBEIHWPXBCC-XWRIVVANSA-N 471.340 4.431 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3)C(=O)[C@@H]2C1 408651896 CNYYCHUIWDSGDB-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408660596 BCTGGXDTDRGQPC-UHFFFAOYSA-N 485.846 4.218 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)CC1=O 408664198 OAEQRDSDUWBTHX-QDSKXPNFSA-N 488.584 4.450 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408673649 XILTZHCICVKIBV-YSIASYRMSA-N 492.959 4.371 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)NCc3ccccc3)c2)cc1 408677076 PXDKDALMVXOINV-UHFFFAOYSA-N 496.585 4.383 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 408876651 PNBMCEPXVWNSLE-ZDQFFALBSA-N 468.578 4.260 0 40 JIAB COC(=O)COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl 409223984 GYCCSFNOKCQOBT-UHFFFAOYSA-N 459.951 4.283 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2F)C1=O 409229936 AZKJOMZALUFSNB-HZHRSRAPSA-N 473.504 4.499 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1cc(C)cc(C)c1 409389938 RGUNUHIFLOEMGE-UHFFFAOYSA-N 466.603 4.175 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1 613897042 DCOZZEZLQJBYKH-APWZRJJASA-N 486.494 4.212 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@H]3CCCN(C)C3)CCOCC2)cc1 643551039 VRELUIMMWGQJFM-OAQYLSRUSA-N 454.586 4.299 0 40 JIAB CN(C)CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570701 OROGBBRAMGWVCY-UHFFFAOYSA-N 478.681 4.250 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)NCCn3ccnc3)ccc21 643572695 FYEFOAJTWYUTOU-UHFFFAOYSA-N 467.658 4.478 0 40 JIAB Cn1cc([C@H]2CSCCN2C(=O)c2ccc(Oc3ccc(Br)cc3)nc2)cn1 1128749415 BDRJIQRIPPGICE-GOSISDBHSA-N 459.369 4.300 0 40 JIAB COCC(=O)N1CCCCCCCCN(S(=O)(=O)c2cc(F)ccc2OC)Cc2ccccc21 2037884958 LOZXBVXNJHKRHZ-UHFFFAOYSA-N 492.613 4.359 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(NC(C)=O)cc2)S(=O)(=O)c2ccccc2)cc1Cl 628849 XCEVXSCPTXNHGZ-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(OCC(N)=O)cc1)N(c1nc(C)c(C)s1)C3=O 1105816 LKTZKFWFQRNIOR-JOCHJYFZSA-N 489.553 4.097 0 40 JIAB COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccccc3OC)c3nc4ccccc4nc23)cc1 2405171 SSUVPJQSXXVVOU-UHFFFAOYSA-N 474.542 4.065 0 40 JIAB COc1ccc(OC)c([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nncs2)c1 2419711 MVLSRPDUHQFBLF-KRWDZBQOSA-N 455.879 4.065 0 40 JIAB O=C(CCCc1nc2ccccc2s1)OCc1cc(=O)n2cc(Br)ccc2n1 2657140 RXFDEBNGSMSXNH-UHFFFAOYSA-N 458.337 4.133 0 40 JIAB CC[C@@H](CO)n1c(SCC(=O)c2ccc(Br)s2)nc2ccccc2c1=O 3297436 XENOKOXHDANDBU-NSHDSACASA-N 453.383 4.139 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2ccc(F)cc2)c2ccccc12)[C@@H]1CCS(=O)(=O)C1 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O=C(Nc1ccccc1)Nc1ccc(=O)n2c1[C@@H]1C[C@@H](CN(C(=O)Nc3ccc(F)cc3)C1)C2 8300375 YGQURAOOVSMEEQ-DLBZAZTESA-N 461.497 4.283 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 8396970 JUKLXALTPWPUPW-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 8645000 VWBDIXOXJWOMKD-QHCPKHFHSA-N 467.319 4.341 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4nc5ccc(C)cc5s4)CC3)CC2=O)cc1 9191062 PWXHBCPCGAHEHH-LJQANCHMSA-N 476.602 4.143 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1cccnc1 9220309 FNIVBFBZTNYASS-GOSISDBHSA-N 484.585 4.494 0 40 JIAB CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)cc1 9242738 IUPCHMZPUCDCEV-GOSISDBHSA-N 468.579 4.296 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3ccc(C)nc32)cc1Cl 9268072 QUXKJLWJSUYIAK-UHFFFAOYSA-N 479.895 4.376 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CSC3)cc1 9390975 YJNKVRZHYMDOQI-BJMVGYQFSA-N 467.547 4.305 0 40 JIAB 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CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2)nc1O 21882739 OVDUOTJZTRCDNB-UHFFFAOYSA-N 457.943 4.285 0 40 JIAB CN(c1ccc(F)c(F)c1)S(=O)(=O)c1ccsc1-c1nc(-c2ccc3c(c2)OCO3)no1 23126891 XSDDUTDXPLWCAS-UHFFFAOYSA-N 477.470 4.297 0 40 JIAB O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1cc(-c2ccco2)nn1-c1ccccc1 23200145 GKBGPBGJUAVTGF-UHFFFAOYSA-N 452.396 4.124 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)OCc3cc(C)no3)[C@H]2c2ccccc2OC)cc1 24420098 QEXLHTDSYLHSDA-XUZZJYLKSA-N 450.491 4.228 0 40 JIAB O=C(NCCCn1ccc2ccccc21)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 24705217 JFOSLIJOQGQPLH-UHFFFAOYSA-N 491.569 4.033 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)c1nn(-c2ccc(F)cc2)c2c1CCCC2 32879941 KPNZPZAFWQSNIR-UHFFFAOYSA-N 498.580 4.023 0 40 JIAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cn2)cc1C 35483529 SRYBTDLGDFOFEZ-UHFFFAOYSA-N 484.021 4.455 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)[C@H]1c1ccccc1 36356921 DDGCTJHKLUGKNW-FGZHOGPDSA-N 491.594 4.249 0 40 JIAB CC(=O)NCCc1ccc(C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)cc1 36882717 DKPDPQOLOCWJBD-VMPITWQZSA-N 456.542 4.497 0 40 JIAB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 38752841 MVHIIRDQRXWEMV-QZTJIDSGSA-N 464.031 4.239 0 40 JIAB C[C@H]1CCC[C@@H](C)N1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 38828449 PVHPSYMIHZDPJM-FVJLSDCUSA-N 487.560 4.394 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)NC1CCCCC1 44791654 GVDNNPVGCMSIPJ-UHFFFAOYSA-N 451.386 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(-n4ccnc4)cc3)c2C)cc1 44901566 HAMXRIMCJUZVLK-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)Nc1ccc(Br)cc1 45900630 ADXYDPAPDFKREG-UHFFFAOYSA-N 488.407 4.441 0 40 JIAB COc1cccc([C@H](C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2cnn(C)c2)c1 48311941 FUIJGSMZWYUAOU-FQEVSTJZSA-N 496.633 4.401 0 40 JIAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)o1)NCc1ccccc1OC(F)(F)F 49448633 POZAUNJJWWUHGT-UHFFFAOYSA-N 477.468 4.038 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CNc3ccc(N4CCN(C(=O)c5ccco5)CC4)cc3)cc12 57712548 TYCQMRGOQHWFRE-UHFFFAOYSA-N 456.546 4.312 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1 59459225 GPEFXIJGQYTURM-UHFFFAOYSA-N 475.665 4.302 0 40 JIAB Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)Nc1ccccc1N(C)Cc1ccccc1 60318836 YMAGUXRBMASAPY-UHFFFAOYSA-N 453.546 4.348 0 40 JIAB O=C(Nc1ccc(CC(=O)N2CCSCC2)cc1)c1ccc(-n2ccc(C(F)(F)F)n2)cc1 68813085 XCDVZJVCHPYECA-UHFFFAOYSA-N 474.508 4.261 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21)Nc1ccc(F)cc1F 71326925 LVKNTBRLWHLEBH-UHFFFAOYSA-N 475.451 4.069 0 40 JIAB Cc1ccccc1CN1CCC(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)CC1 84243902 IAPSXLGWCOUDJR-UHFFFAOYSA-N 483.678 4.343 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222577073 LOVLIOJVLGRIOF-UHFFFAOYSA-N 462.527 4.272 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCOc3cc(C)ccc3C)Oc3ccc(C)cc32)cc1 224026827 ZUUXZGNEILMVPE-SANMLTNESA-N 494.613 4.072 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCCC2)c1 224649381 CSKIPKRLEWNPCF-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)[C@@H](C)C(=O)NC2CCCCC2)cc1 224975692 ADOCLQYAWFLTGE-IBGZPJMESA-N 466.578 4.223 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 225317215 CJVLEONKCCPOQJ-SFHVURJKSA-N 470.566 4.469 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 225878461 CXGOAIVXZHEPLA-HNNXBMFYSA-N 492.648 4.022 0 40 JIAB C[C@H](NC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1 225957761 FQMNSLVSQZUUHM-NRFANRHFSA-N 487.677 4.451 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226015883 GDUKBKUBNONMHM-OKILXGFUSA-N 481.544 4.236 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(Cc2ccncc2)cc1)S(C)(=O)=O 260848772 PVCCODQKPWOLLQ-MRXNPFEDSA-N 473.982 4.128 0 40 JIAB CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)Cc1ccc(Cl)c(Cl)c1 408625071 VIRLCVCREYVHCJ-UHFFFAOYSA-N 469.434 4.236 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408638761 DJHCBBAZEKYJCK-LJQANCHMSA-N 468.509 4.317 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cccc(C(=O)Nn3c(C)ccc3C)c2)CC1=O 408681241 HLKMOROBKXPNJH-SFHVURJKSA-N 480.952 4.142 0 40 JIAB CCS(=O)(=O)N(Cc1c(Cl)cccc1Cl)c1c(C)n(C)n(-c2ccccc2)c1=O 408681793 ZIUFAELSQMJYSI-UHFFFAOYSA-N 454.379 4.148 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3cccc(C)c3)cc2)C1=O 409240211 RWPIXUOFULJHLB-HZHRSRAPSA-N 471.513 4.114 0 40 JIAB COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccccc6)coc5c43)c(=O)n(C)c2c1 524729616 ALNAHWLPJJYCGF-GOSISDBHSA-N 495.487 4.467 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)CN(C)Cc2cnc(C)s2)sc(C(=O)Nc2ccccc2)c1C 574022174 RNROLJMHFULYOY-UHFFFAOYSA-N 486.619 4.321 0 40 JIAB Cc1ccccc1C(=O)N1CCC(c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)CC1 1324717 JVDNRNSTBWMMET-UHFFFAOYSA-N 484.604 4.189 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3cc4c(cc3c2=O)OCCO4)cc1 2690687 OQQDPUMSQWVQKP-UHFFFAOYSA-N 498.535 4.213 0 40 JIAB COc1cc(/C=C/C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)cc(OC)c1OC 2701985 CQXGQRNDWGHDBQ-MDZDMXLPSA-N 471.560 4.191 0 40 JIAB COCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccncc1 3348059 TZZJWCYOKXNSKS-UHFFFAOYSA-N 466.592 4.149 0 40 JIAB O=C(CN1CCCCCC1)Nc1nc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cs1 6173202 KZWGQHNBWMZBMP-UHFFFAOYSA-N 496.658 4.376 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)C(=O)N4CCc5ccccc54)nnc23)cc1 8725838 MTPPYTHBFIUULE-KRWDZBQOSA-N 497.580 4.112 0 40 JIAB COc1ccc(C(=O)NC[C@@]2(C)C[C@@H](NC(=O)c3ccc(OC)c(OC)c3)CC(C)(C)C2)cc1OC 8742130 OAOTXEIIIYQSJM-MMTVBGGISA-N 498.620 4.466 0 40 JIAB Cc1c(O)ccc2c(COC(=O)C[C@@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)cc(=O)oc12 8749406 ADPNCLWYFJDUBT-KRWDZBQOSA-N 479.432 4.372 0 40 JIAB C[C@@H](Oc1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9120078 CNMGXVZWQJASLK-GOSISDBHSA-N 497.573 4.113 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2c1 9204703 UAHGYEUOULVJMP-WMZOPIPTSA-N 470.616 4.037 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9263303 ZTBRBRZHKBUWMY-CIAFOILYSA-N 476.460 4.204 0 40 JIAB Cc1c(CC(=O)N[C@H]2C=CS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 9418559 INHMJHAXXWPENX-KRWDZBQOSA-N 497.956 4.446 0 40 JIAB C[C@H](CNC(=O)CSc1nnc(-c2ccc3c(=O)n4c(nc3c2)CCCCC4)o1)c1ccccc1 9466870 ADVBDGXTQOQSQA-QGZVFWFLSA-N 489.601 4.185 0 40 JIAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9469517 YVGMHRLTBPNFDH-INIZCTEOSA-N 469.636 4.221 0 40 JIAB CC[C@H](C)N(C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12)[C@H]1CCS(=O)(=O)C1 9497826 MNVZPIRIXRWMBJ-KBPBESRZSA-N 459.395 4.043 0 40 JIAB COC(=O)c1ccc(COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)Nc3ccccc3)cc2)cc1 9540122 HCCGVVCEYNEVIG-DEOSSOPVSA-N 471.513 4.319 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)cc1 9634579 IVWBOKSVXFDPPN-UHFFFAOYSA-N 489.553 4.047 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9662327 AZLMYOUAUHHZGI-WEWMWRJBSA-N 493.563 4.477 0 40 JIAB Cc1cc(C(=O)COC(=O)Cc2c[nH]c3ccccc23)c(C)n1C[C@@H]1COc2ccccc2O1 9672047 PBHJIQSDEKLLFP-HXUWFJFHSA-N 458.514 4.395 0 40 JIAB O=C(NCc1ccccc1)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3)c2=O)CC1 9725795 HVOINCPEWUHHCC-UHFFFAOYSA-N 487.625 4.396 0 40 JIAB COc1ccc(-n2c(=O)c(CCC(=O)NCc3ccccc3CN3CCCC3)nc3ccccc32)cc1 9777670 IAYGJWRKFHXEPD-UHFFFAOYSA-N 496.611 4.239 0 40 JIAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(C(=O)COc3ccccc3)n2)c1 9847045 UHBYYGNAUNFORT-UHFFFAOYSA-N 473.533 4.239 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2Cl)cc1 9973690 QXBOIBVTTWKDAD-FGZHOGPDSA-N 495.915 4.431 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)[C@H]2CC(=O)N(c3ccc(SC(F)F)cc3)C2=O)c(C)c1 10169032 GZESLUKWBZKOKA-SFHVURJKSA-N 461.534 4.129 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 10217783 YXRWWOMQHWAGQV-UHFFFAOYSA-N 492.601 4.187 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccccc2F)cc1 10281164 MTJLSVKDOARBAI-UHFFFAOYSA-N 472.607 4.455 0 40 JIAB CCc1cc(O)nc(-n2nc(-c3cccs3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 11854677 HLGDOJDYGURYSM-UHFFFAOYSA-N 491.573 4.390 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11996929 LUWJYYFQXXQPIW-HXUWFJFHSA-N 467.591 4.468 0 40 JIAB COc1ccc(-n2c(SC[C@H](O)COc3ccc(C)cc3C)nnc2-c2ccncc2)cc1 12554414 VNCYJUBLXVYEDL-OAQYLSRUSA-N 462.575 4.487 0 40 JIAB CC(C)[C@H](CNC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)Nc1ccccc1 12554526 PWRJDALNUFKPBG-QFIPXVFZSA-N 487.647 4.205 0 40 JIAB COc1cc([C@@H]2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)N(C)C)ccc1OC(F)F 12557921 XLSSNGXMLYILMY-FQEVSTJZSA-N 461.534 4.403 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3c(C)cc(C)cc3C)nc2c1 12779961 BFOGHCPFCQLDJP-IBGZPJMESA-N 480.586 4.262 0 40 JIAB CC(C)(C)c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)cc1 12874689 GTANYQVQVWYLLC-UHFFFAOYSA-N 481.412 4.020 0 40 JIAB C[C@H]1Oc2ccc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)cc2NC1=O 12904441 NAOHFTILYGMZFT-LLVKDONJSA-N 458.337 4.473 0 40 JIAB C[C@H](C(=O)O)n1c(SCC(=O)N2CCS[C@H]2c2ccccc2F)nnc1-c1cccs1 12997069 SBEMGZHBWXXCDS-XIKOKIGWSA-N 478.596 4.158 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@@H](C)CCC[C@H]2C)cc1 13063362 UQPATUTWJPHNDF-KDURUIRLSA-N 468.550 4.049 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2ccc(CC(C)C)cc2)C(C)C)cc1 13074752 AZXJIUYXFVVALB-VWLOTQADSA-N 473.639 4.025 0 40 JIAB COCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccc(C(C)C)cc1 13505761 WDRJUQIVWCWBSN-AREMUKBSSA-N 498.624 4.100 0 40 JIAB COc1ccccc1NC(=O)C[C@@H]1C(=O)N[C@H]2CCCC[C@H]2N1C(=O)Nc1ccc(Cl)cc1 13518499 RTAYHEOJOMBNTA-DFQSSKMNSA-N 470.957 4.021 0 40 JIAB Cc1cc(C)c2sc(N(Cc3ccccc3)C(=O)[C@H]3CCCN(S(C)(=O)=O)C3)nc2c1 13790935 NQCPVLGMVUOIEJ-IBGZPJMESA-N 457.621 4.118 0 40 JIAB COC(=O)c1ccc([C@@H]2C3=C(N=c4s/c(=C/c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 13915800 NUIRUODXBNPMSX-WLGHQHAYSA-N 484.602 4.167 0 40 JIAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)c1 14069762 HOIUFQYNHBLWEU-HNNXBMFYSA-N 478.530 4.443 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c1 14273763 GZKVLTMVUZQVFV-UHFFFAOYSA-N 487.494 4.398 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 15391156 QJDFFEGGMXYUMQ-MRXNPFEDSA-N 472.485 4.166 0 40 JIAB CCc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 15838097 DVEKPNOSGLZTST-HSZRJFAPSA-N 466.965 4.276 0 40 JIAB CC(C)CCn1c(SCC(=O)c2ccccc2)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O 17113170 PXMLGDWKUSJVRD-NRFANRHFSA-N 493.629 4.326 0 40 JIAB C[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 17749635 DKXKWRSTZWINNL-OAHLLOKOSA-N 474.583 4.120 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499540 HOSUVFGTXUUVGW-RUZDIDTESA-N 491.684 4.316 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 20020074 DGHSVLYPQLQTCI-DEOSSOPVSA-N 450.560 4.368 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(OC(C)C)cc1)N(CCCN1CCOCC1)C3=O 20308593 XBGKEYAZHWBIEF-VWLOTQADSA-N 476.573 4.156 0 40 JIAB Cc1ccc2c(c1)N(C(=O)CSc1nc3ccsc3c(=O)n1Cc1ccc(F)cc1)CCO2 20561962 WYWNUBHJUKATHV-UHFFFAOYSA-N 481.574 4.472 0 40 JIAB Clc1ccc(COc2ccc(Br)cc2CNCCCN2CCOCC2)cc1 22074058 GRMKADJYGAHVOF-UHFFFAOYSA-N 453.808 4.493 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1OC 22428357 KKIJEBMRRJRKPP-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB Cc1ccc(/C=C/c2nn(CN3CCN(CCOc4ccccc4Cl)CC3)c(=S)[nH]2)o1 23251560 FMWUGWJTCYYTTO-CMDGGOBGSA-N 460.003 4.320 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CN1CCN(C/C=C/c3ccccc3)CC1)C2=O 23257669 VANZREMFJHBORB-DHZHZOJOSA-N 452.643 4.192 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(CC(C)C)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)c1 23547383 SVGOVKRKTGGIGX-HXUWFJFHSA-N 471.648 4.098 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCN(Cc4nc5ccccc5s4)CC3)cs2)cc1 23982918 HKHJBNDQIMESLU-UHFFFAOYSA-N 450.589 4.386 0 40 JIAB CC(C)c1c(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cnn1-c1ccc(F)cc1 24694741 VSYLRFKEYZUCNE-UHFFFAOYSA-N 480.569 4.204 0 40 JIAB CC(C)CCn1c(SCC(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)nc2ccccc21 25759866 OUKVUFRCVLEKQO-SFHVURJKSA-N 491.704 4.452 0 40 JIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCC(C)CC2)c1 26118314 RNHLRTCBZFZJER-UHFFFAOYSA-N 476.620 4.258 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(Cc4ccc(C(=O)N5CCCC5)cc4)CC3)n2)cc1 26600813 BFQVPHLZIUWWQZ-OAQYLSRUSA-N 459.594 4.160 0 40 JIAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)no3)ccc2O1 27793017 PVJDOAXNKNFPBC-MRXNPFEDSA-N 467.547 4.092 0 40 JIAB COc1ccc(OCc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)cc1 28230575 AMUKJTQBKZWFFZ-UHFFFAOYSA-N 458.517 4.133 0 40 JIAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc(C)c1Br 30751368 FRVSFEIZUHTAFL-UHFFFAOYSA-N 490.379 4.279 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)S(=O)(=O)Cc1ccc(OC(F)F)c(OC)c1 32796807 WHSTZVUKNDZLFO-GFCCVEGCSA-N 477.913 4.209 0 40 JIAB NC(=O)CCc1nnc(SCc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)n1C1CC1 32895031 JOOCJTVOYUFNQA-JOCHJYFZSA-N 454.527 4.070 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937080 VDYOLKRBAYODPC-ILBGXUMGSA-N 472.593 4.156 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@H](c2nc3ccccc3s2)C1 37193317 RLCUNPDSDYHDML-ROUUACIJSA-N 487.622 4.242 0 40 JIAB CSc1ncccc1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 38693497 AMMWYKBFZSAAJP-UHFFFAOYSA-N 457.552 4.336 0 40 JIAB O=C(N[C@H]1CCc2nc(-c3ccccc3)ncc2C1)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 40156093 AWDUFSZQFXQBRJ-QUCCMNQESA-N 480.490 4.189 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)nc1O 44803242 QTTYZAJMMDWXBA-HNNXBMFYSA-N 451.552 4.247 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3cccs3)c2=O)=N1 44974336 JNBSFUXEZZHPKS-CVGPFBNFSA-N 490.581 4.179 0 40 JIAB COc1ccc(CN(C)Cc2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c(OC)c1OC 57358645 YHYYZUVDYSPCIQ-UHFFFAOYSA-N 462.959 4.102 0 40 JIAB CCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(CCc3ccccc3)c(=O)c21 65329814 IELGZDULCALUPV-UHFFFAOYSA-N 462.575 4.277 0 40 JIAB C[C@@H]1CN(C[C@@H]2CCCN2CC(=O)Nc2cc(C3CCCC3)nn2-c2ccccc2)C[C@@H](C)O1 70005586 GMWHUPHPNGATAQ-LGVFNWMJSA-N 465.642 4.042 0 40 JIAB NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)c(Cl)c1)CC2 95536044 UGTMMKJGCBUYCJ-LCYFTJDESA-N 470.312 4.380 0 40 JIAB CCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccccc2)c1 97105733 LNLNMBFMOHQSCP-XMMPIXPASA-N 463.559 4.448 0 40 JIAB COC(=O)CCSc1nc2cc(OC)c(OC)cc2c(=N)n1Cc1cccc(C(F)(F)F)c1 100325557 GDSKAMBMVROOOK-UHFFFAOYSA-N 481.496 4.255 0 40 JIAB COc1ccccc1N1C(=O)[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@@H]2C1=O 100867654 YQKJVHCYGUECQC-IRLDBZIGSA-N 476.330 4.240 0 40 JIAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 222785303 UVEKYYWDONEHRD-UHFFFAOYSA-N 450.604 4.131 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223681247 LXNRREPMLFNGCT-UHFFFAOYSA-N 473.422 4.252 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223745096 PSPVDOHQLHLXNL-DHIUTWEWSA-N 479.558 4.054 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 223944508 BBFGTXRNWIQFCF-UHFFFAOYSA-N 452.576 4.475 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 224844713 BCUOZFVBNDUGGS-DEOSSOPVSA-N 471.667 4.150 0 40 JIAB CCCCc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(C)c2)S(C)(=O)=O)cc1 224883695 WFSDWUYQTYYLHC-UHFFFAOYSA-N 460.640 4.387 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1cc(C(F)(F)F)ccc1Cl 224906041 SNLLXSZITTVTNV-UHFFFAOYSA-N 475.920 4.364 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 225410775 UVQCHOWZNQIMPL-AREMUKBSSA-N 478.614 4.393 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)c(C)c1 225488643 LYYXRPIUOCSVOK-AWEZNQCLSA-N 498.215 4.062 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(OC)cc1 225596143 PTJFRILEHBQIOC-XMMPIXPASA-N 466.965 4.114 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1)S(C)(=O)=O 225847625 XFPFYMWSTUXATK-UHFFFAOYSA-N 452.532 4.251 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225936251 JJKYSKZNWVIMGN-OAQYLSRUSA-N 466.603 4.380 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CN1CCCC[C@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 257340551 ZGRGPWWGUZFHIA-IBGZPJMESA-N 487.530 4.261 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260811027 MIVSSACCNGADSD-ACJLOTCBSA-N 489.421 4.433 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1Cl 408590075 IZOIFOKNHXXXPM-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB COc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408615854 TVLPDABZSYSPEJ-SFHVURJKSA-N 477.948 4.270 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)S(=O)(=O)c2ccccc2)c(C)c1 408630255 QQUWPZDMPGYLMA-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB COc1ccc(Cl)cc1-c1nc(S/C(=C/[C@@H]2C(=O)N(c3ccccc3)N=C2C)C(=O)O)n[nH]1 408633182 WWDFMHALMJNOEB-LZNAANCOSA-N 483.937 4.233 0 40 JIAB CCOC(=O)COc1ccccc1/C=C(\Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)O 408635045 XEWQOWYAYNKIAX-BOPFTXTBSA-N 459.911 4.285 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c(C)c1 408657646 ISDAKEBSEVAGCV-GOSISDBHSA-N 454.482 4.063 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408661606 XLHXDJYYUOOQBJ-QZTJIDSGSA-N 471.340 4.493 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c2)ccc1Br 408663675 QFDQSOWWTXWWCK-KDURUIRLSA-N 499.361 4.233 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 409047249 NUMFHOYSIKMMRO-CIAFOILYSA-N 477.542 4.188 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3cccc(C)c3)C(C)C)n2C)cc1 409055572 CMBSEBJTMFLIPX-NRFANRHFSA-N 451.596 4.290 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4Cl)cc3)C2)cc1 409152029 ITHJJWFTJDRLLH-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCc3nnc(C(C)C)o3)Cc3ccccc31)N2C 643577297 HMHUDGSYLJBCME-YADHBBJMSA-N 481.641 4.154 0 40 JIAB CCN1CCCCN(C(=O)Cn2cc(C(F)(F)F)cn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643582639 CSERAWPREMATGP-FQEVSTJZSA-N 494.558 4.480 0 40 JIAB COCCN1CCCCCCN(C(=O)c2cnn(C)c2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584027 IDFRVBDTPKXMFD-QHCPKHFHSA-N 484.641 4.019 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(OC)c(OC)c1OC 684371 IPPOVBZBZUHJJD-JOCHJYFZSA-N 468.535 4.121 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 926003 IAEDFYVHHUELLL-UHFFFAOYSA-N 494.599 4.336 0 40 JIAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931910 CTMPIRWYFZZWMC-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB C/C(NCc1ccc(C(F)(F)F)cc1)=C1/C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O 1407367 QDYZFEBPDAAYTF-LFIBNONCSA-N 471.357 4.371 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2[C@@H]1c1ccc(OC)cc1 1442386 MZIPQEPELSHXIE-JOCHJYFZSA-N 477.542 4.041 0 40 JIAB COc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(Br)cc2C3(C)C)cc1OC 2158345 MPJQPPSUCILQQL-NMXNWIABSA-N 457.368 4.494 0 40 JIAB biogenic CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 2671604 ZWTVUJRERMGXCL-FCKOQQNDSA-N 486.618 4.349 0 40 JIAB COc1cc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc(OC)c1OC 3207219 YPGIKHWRNMPKMW-PGMHBOJBSA-N 488.544 4.151 0 40 JIAB COc1ccc(C(=O)N(c2ccc3oc(=O)sc3c2)S(=O)(=O)c2ccc(C)cc2)cc1 3654339 WSYBESRMCOJDDF-UHFFFAOYSA-N 455.513 4.207 0 40 JIAB COc1ccccc1C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 8607662 OZJMBIQEYSFBBI-UHFFFAOYSA-N 489.553 4.253 0 40 JIAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(N)=O)cc2)c1 8708697 DVDIZJANMFPHMY-UHFFFAOYSA-N 451.548 4.033 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 8767827 KKXLQJYRPTZCGW-MYDTUXCISA-N 473.891 4.241 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 8791799 NGOOMVFRDKJENK-VIBKYCJLSA-N 479.646 4.443 0 40 JIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 8831700 QEQRWAOJRYKPKR-UHFFFAOYSA-N 465.044 4.223 0 40 JIAB CCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2c1=O 8850751 AOLNETFGFRODAD-UHFFFAOYSA-N 482.606 4.014 0 40 JIAB CC(C)OCCCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O 9094369 KJSCVSWYNIVGJI-GOSISDBHSA-N 468.623 4.397 0 40 JIAB CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3 9151926 FKZFAGDGNNSCMQ-UHFFFAOYSA-N 482.425 4.490 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCN(S(=O)(=O)c2ccccc2)CC1 9202343 PKTQDQRBSWAGBP-UHFFFAOYSA-N 460.559 4.269 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 9227744 ACSUHVACSCVQDY-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4F)o3)cc2)CC1 9244415 NPAXITRBLVSNJU-UHFFFAOYSA-N 471.554 4.053 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3cc(C)cc(C)c3)c3nc(C)ccc3c2=O)c1 9268159 BGNAXPVYPNTHQN-UHFFFAOYSA-N 455.514 4.200 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2cccc(C)c2)c1 9373497 ULBJABNEEDEBSZ-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)COc3cc(C)cc(C)c3)c2)cc1 9444344 PQDQIZWLSFGDRS-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)c2C(N)=O)C1 9448747 VLXZZBBPVJSKLR-LBPRGKRZSA-N 485.610 4.435 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)c1ccc(NS(C)(=O)=O)cc1 9467660 MOJVYZXWDWOTHL-AWEZNQCLSA-N 481.603 4.496 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4ccco4)nn2c(=O)n3Cc2ccccc2F)CO1 9485696 JNLZAMJSVALGKR-UHFFFAOYSA-N 450.495 4.404 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1cc(-c2ccccc2)n[nH]1 9488350 GXRUUQNODLKDPG-UHFFFAOYSA-N 497.584 4.359 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1C1CC1)C(=O)Nc1sccc1C(N)=O 9516967 TYXNCQKIYOKTHT-LLVKDONJSA-N 477.999 4.125 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCCc3ccccc3)n2C2CCCC2)c1)N1CCOCC1 9632349 ILKJLRXMMJCEHI-UHFFFAOYSA-N 498.674 4.416 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 9633870 DGECTRFNFOBYBR-INIZCTEOSA-N 461.470 4.234 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc3sc4ccccc4n23)c1 9664273 XTGQLGNFOWRTME-UHFFFAOYSA-N 489.648 4.014 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)N3CCCC3=O)n2-c2ccc(C)c(Cl)c2)cc1 9670993 NSAMUUNHGXYOHC-UHFFFAOYSA-N 486.981 4.058 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1C 9950158 LUPDTJOZTJTCDP-UHFFFAOYSA-N 499.662 4.086 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2Cl)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973689 QXBOIBVTTWKDAD-FCHUYYIVSA-N 495.915 4.431 0 40 JIAB O=C(Nc1cccc2cccnc12)c1cc(S(=O)(=O)N2CCCC2)ccc1Br 9983985 FEDHKTNVRCDZIW-UHFFFAOYSA-N 460.353 4.034 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)cc2)[nH]c1=O 10186325 IXZIVMYHJFXLFN-LJQANCHMSA-N 468.604 4.181 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 10303002 UZMONQKVMYOPPL-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(C(C)C)cc2)c(N)c1-c1nc(-c2ccc3c(c2)OCO3)no1 11666716 YKCSNFWERKANCP-UHFFFAOYSA-N 492.561 4.395 0 40 JIAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)Nc3ccc(C(F)(F)F)cc3)cc1O2 12389115 XCGSLBIOTQLMPA-UHFFFAOYSA-N 476.451 4.069 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(C)cc3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 12437668 QIJIHUWQTYENKP-RFBIWTDZSA-N 477.542 4.105 0 40 JIAB COc1ccc(NC(C)=O)cc1S(=O)(=O)N(Cc1cccc(F)c1)Cc1cccc(F)c1 12758113 IBHXNXMUEZMSEF-UHFFFAOYSA-N 460.502 4.323 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccccc3SC[C@@]3(C)NC(=O)NC3=O)c2)cs1 12773289 ZFEFIYARGYZKOP-JOCHJYFZSA-N 452.561 4.061 0 40 JIAB COc1cc(Br)c(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1OC 12797013 LHSRPNAXOQIGEG-UHFFFAOYSA-N 489.775 4.047 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)c(Br)c1 12819726 UFHHCHBHYCVPCE-CYBMUJFWSA-N 463.806 4.264 0 40 JIAB CN(C)[C@@H](CNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1Cl 12867459 BYDRVKFBRWJJTO-IBGZPJMESA-N 454.924 4.389 0 40 JIAB O=C(CSc1nnc2scc(-c3ccc(F)cc3)n12)Nc1ccc(N2CCOCC2)cc1 12878534 AOFWSHVDSPWIER-UHFFFAOYSA-N 469.567 4.164 0 40 JIAB CCCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(OCC)cc1 12892565 XCDMZADPLUXQKZ-UHFFFAOYSA-N 476.595 4.417 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c2c1[C@@H](C)CC2=O 13020168 ZYAJZUNUUNVYNK-KRWDZBQOSA-N 486.524 4.361 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)c2cccc3c4c([nH]c23)CCCC4)N2CCOCC2)cc1OC 13020214 CYAQXIJLYZMIFX-XMMPIXPASA-N 477.605 4.257 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063857 YXFQHQZSGNKVRM-AZGAKELHSA-N 486.620 4.198 0 40 JIAB O=C1C(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)c2ccc(Br)cc21 13126222 SQBUGXWTNWZCGF-UHFFFAOYSA-N 456.365 4.425 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cccc(C(F)(F)F)c2)C1=O)N1CCN(c2ccccc2)CC1 13145558 CFZKTOVPCSKAIC-RGEXLXHISA-N 475.492 4.091 0 40 JIAB CC1CCN([C@@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2cccs2)CC1 13164930 PHXALSBRBYFFRU-QFIPXVFZSA-N 487.647 4.023 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13507504 KKLCWAAGMKHZBO-RUZDIDTESA-N 493.560 4.143 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 13648977 FXPUFTZNOKWYBM-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB COc1ccc(OC)c(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 13680027 MHUNOUDNLSCMCY-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB COc1cc(-c2nc(CC(=O)NCCc3c[nH]c4ccccc34)cs2)cc(OC)c1OC 13691553 YWYKYGJQVXKDEX-UHFFFAOYSA-N 451.548 4.219 0 40 JIAB CCOC(=O)C1=C(CN2CCCC[C@H]2c2ccccc2)NC(=O)N[C@@H]1c1ccc(OC)c(COC)c1 13961004 LZKPPLWELVQRAT-JYFHCDHNSA-N 493.604 4.240 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)cc2)c1 14200463 AOQKXUKEILOUHO-UHFFFAOYSA-N 475.545 4.040 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(F)c3)cc2Cl)CC1 14271661 VRHFORFYIBAYDQ-UHFFFAOYSA-N 462.978 4.055 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSc1ccccc1)c1cc(Cl)ccc1Cl 14398685 OPTYXERMBNJGEA-UHFFFAOYSA-N 461.436 4.448 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 14830557 MLURKVQLUXLBBA-UKILVPOCSA-N 457.530 4.226 0 40 JIAB COc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)O 15012139 FQVNXADKEDZIMG-OQLLNIDSSA-N 464.293 4.162 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)C2CC2)cc1 15034318 ZQZRFMXVRPEQPT-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)cc2)C[C@@H](C)O1 15646763 HIBUZQALIFNYTA-FVJLSDCUSA-N 485.631 4.072 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1OC 15882666 GTISNYXECUBDIF-UHFFFAOYSA-N 463.516 4.069 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 15949902 MPRWKADCDGXSJB-UHFFFAOYSA-N 482.433 4.049 0 40 JIAB Cc1cccc(-c2nc3scc(CCNS(=O)(=O)c4ccc(Br)cc4)n3n2)c1 17135553 BAFKDDFEAXJVHA-UHFFFAOYSA-N 477.409 4.050 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccnc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)c1 17243466 ZTUSLGAGPOWMQM-XMMPIXPASA-N 498.543 4.294 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1 19856554 FQXQSIPGEMJRLT-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1C 20009136 VCBWHOJWERCICN-SQJMNOBHSA-N 480.630 4.031 0 40 JIAB CCCCCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccc(Cl)cc1)S(C)(=O)=O 22254154 HUWGTTUUEOOFDF-UHFFFAOYSA-N 469.003 4.243 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 22273866 IIBCASFSWVHJPT-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 22510970 UQELJFUNARQGOA-JOCHJYFZSA-N 468.579 4.307 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)N[C@H](C)c1ccc(F)cc1 22537359 SXMOXJCGRQCERG-MRXNPFEDSA-N 460.502 4.330 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1C 22539574 XGPZHVOIIGNSMF-SQJMNOBHSA-N 450.604 4.379 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1 22657535 WYXVYIMVVQFTIU-LJQANCHMSA-N 463.607 4.244 0 40 JIAB Oc1c([C@H](c2cccc(Br)c2)N2CCC(O)CC2)sc2nc(-c3ccco3)nn12 22852059 WWHFAXXWICPOCA-INIZCTEOSA-N 475.368 4.065 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCc4nc5c(C)cccc5c(=O)[nH]4)nnc23)c1 23104572 PYHUMXVBUMFDOB-UHFFFAOYSA-N 494.580 4.487 0 40 JIAB COc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(C)c(C)c2)cc1OC 27019635 ITWSIZMIDIUAML-JOCHJYFZSA-N 473.529 4.317 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3sc(NC(=O)c4ccco4)cc3C)CC2)cc1F 28635536 CDFRGCLDJGSCAZ-UHFFFAOYSA-N 457.527 4.008 0 40 JIAB O=C(NCc1ccccc1)C1CCN(Cn2nc(-c3ccccc3)c3ccccc3c2=O)CC1 31732668 OZPIWGPRZQPKCB-UHFFFAOYSA-N 452.558 4.049 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCCO2 32957727 FMDJIEKMTDJGQL-GOSISDBHSA-N 470.529 4.327 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Br)cs2)C1=O)N1CCc2ccccc2C1 33646033 AZESXGWVNJNHNZ-PXNMLYILSA-N 463.378 4.132 0 40 JIAB CCOC(=O)N1CCc2c(nc(-c3ccc(F)cc3)n(CC(=O)Nc3c(C)cc(C)cc3C)c2=O)C1 35456956 SGIKMNWUMNODPZ-UHFFFAOYSA-N 492.551 4.128 0 40 JIAB CC(C)N(C(=O)CN1CCN([C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)C(C)C 36395253 RWNNJQZWDIIUOT-KRWDZBQOSA-N 467.536 4.079 0 40 JIAB CCOc1ccc2nc(N(CCN3CCOCC3)C(=O)c3cc(-c4ccccc4)on3)sc2c1 36715910 HTMPGURORNPHAS-UHFFFAOYSA-N 478.574 4.329 0 40 JIAB Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@H]1c1ccco1 39974799 ZDNUTFIIFBMINE-ZJVMWOEPSA-N 472.501 4.310 0 40 JIAB COc1ccccc1N(CCC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 40023489 KNGGKQCXEFDQLU-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@H]2CCCO2)C3=O)cc1 40049137 TVBLTRSIZDTTQE-OAQYLSRUSA-N 484.512 4.358 0 40 JIAB O=C(Nc1cccc(-c2nccs2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 40150696 XMLRFWIHODSAGH-UHFFFAOYSA-N 467.616 4.338 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1ccc(OCCC(=O)O)cc1 40152391 PVVWBCAWRLINBU-QFIPXVFZSA-N 472.538 4.261 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 40288079 NVHRBKWBZMERNA-IZZNHLLZSA-N 467.525 4.166 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399529 WYDBPTXPLHHRTC-CYBMUJFWSA-N 472.332 4.447 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(F)c(Cl)c4)nc23)c(C)c1 49009060 NWQFPVUEXNSSNT-UHFFFAOYSA-N 457.918 4.090 0 40 JIAB Cc1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)c4cc(-c5ccc(F)cc5)no4)C3)cc2n1 57774768 QFPRLUGTPLFFKO-AWEZNQCLSA-N 459.403 4.480 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2cc(C)nc(-c3ccc(F)cc3)n2)CC1 67257114 JWNMYQKHIGJHQA-UHFFFAOYSA-N 452.555 4.041 0 40 JIAB O=C(NC[C@H]1CCCCN1Cc1ccccc1)[C@@H]1CCCN(C(=O)c2ccccc2OC(F)F)C1 84536007 ZSMVJRBPOUOLDJ-FGZHOGPDSA-N 485.575 4.311 0 40 JIAB CC(C)CCn1c(=O)[nH]c2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2c1=O 85601963 ODYVHYLLDOENJC-UHFFFAOYSA-N 455.312 4.215 0 40 JIAB COc1cc(/C=C2/N=C(c3ccccc3OC)OC2=O)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 96635160 LPHBZMJZACCYQZ-DTKRNKINSA-N 478.545 4.217 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31 100971980 NVFRQJXBFCSRFQ-PIQGRLPUSA-N 496.560 4.393 0 40 JIAB CCCn1nnnc1COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)c(OC)c1)CC2 103365385 RLNXUSVIVMUNJJ-JXAWBTAJSA-N 485.544 4.492 0 40 JIAB O=C(NC[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21 199834985 MZWOXWRPQLEHGZ-NHCUHLMSSA-N 472.541 4.297 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222883264 JSDPAHAEGRIFNO-KRWDZBQOSA-N 461.537 4.271 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccccn2)cc1 222997956 XIPWGQPBJUNOPL-GOSISDBHSA-N 451.954 4.020 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223161342 HLVWTVZANPSPMO-SFHVURJKSA-N 452.551 4.387 0 40 JIAB COCc1cccc(NC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 223484722 UQFBJDZDCSTWIV-UHFFFAOYSA-N 489.391 4.430 0 40 JIAB COc1ccc(CCC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC2CCCC2)cc1OC 223806209 VTNJEBJHMNYFAF-HXUWFJFHSA-N 452.595 4.421 0 40 JIAB CSc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)N1CCCCCC1 224327337 DGWOZWWUVLSCFK-UHFFFAOYSA-N 450.601 4.085 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)C)cc1C 224694417 WRFSZKUJDUZHAV-GOSISDBHSA-N 461.400 4.387 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(OCC)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc1 224815134 PSXZUNSQSCRNDF-UHFFFAOYSA-N 496.585 4.335 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(C)cc1 225641106 WUHLJJFDNINUID-XMMPIXPASA-N 450.966 4.413 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 225713516 GPNXUJSYHBTKEQ-NRFANRHFSA-N 461.400 4.468 0 40 JIAB CCN(CC(=O)Nc1c(C)cc(Br)cc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 226058329 XCYDRKAUAJESRK-UHFFFAOYSA-N 489.819 4.377 0 40 JIAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CCC[C@@H](c2cncc(Oc3ccccc3)n2)C1 257206704 BEPYKYDZMUSMCQ-LJQANCHMSA-N 462.525 4.323 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(Cc3ccccc3)CCOCC2)c1 257250441 JMNXQZUXCPBGEB-XMMPIXPASA-N 472.589 4.437 0 40 JIAB Cc1ccccc1Cc1cccc(C2CCN(C(=O)c3ccnc(N4CCN(C)CC4)c3)CC2)n1 257334197 YEZCWZZWRYDDCG-UHFFFAOYSA-N 469.633 4.147 0 40 JIAB Cc1ccccc1C(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257343138 ZRQIGBHBGOHARU-UHFFFAOYSA-N 470.997 4.199 0 40 JIAB Cc1ccsc1CN1CC[C@]2(c3ccccc3)CCc3nnc(C(=O)N4CCCCC4)n3C[C@@H]12 306140867 VFWRFHLWCYTSLY-KCWPFWIISA-N 475.662 4.433 0 40 JIAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408612791 YUHOMQOJPIJCFT-GFCCVEGCSA-N 464.893 4.452 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(C)C)cc2)c2ccccc2)cc1OC 408616011 DYIUFVOQKOVIAO-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408651934 CRLWKFWBCJJCCV-YSWUJHBYSA-N 492.959 4.142 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c(C)c1 408659374 JKEALJASEILLBH-SFHVURJKSA-N 456.498 4.456 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408668897 VUFXEPXYWARMIO-CALCHBBNSA-N 475.328 4.469 0 40 JIAB CCc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 408970923 ATTHXBDRMYTQEZ-QFIPXVFZSA-N 463.559 4.308 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1OCC(=O)OC 409065103 GDRLVASGJBNXEN-LZYBPNLTSA-N 465.289 4.041 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCc1ccccc1 409104388 YSLDZCRRBVCKPP-HYARGMPZSA-N 471.513 4.114 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C1=O 409245862 ZZLWFUPMOPSLKC-LDADJPATSA-N 472.339 4.078 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(C)c(C)c1 409253680 GKQFNAYMAOEPGW-UHFFFAOYSA-N 453.276 4.137 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccc(Br)c(Cl)c1)S(C)(=O)=O 409321032 GILCVJQSOLCWRB-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB CCOc1ccc(Cl)cc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 409341033 CAKMMZZTAZLOIL-UDWIEESQSA-N 456.951 4.360 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC(C)C 409362897 HDTSOLIHMVGSGM-XKZIYDEJSA-N 466.559 4.104 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409387683 JKDUYOIWRZKTOD-UHFFFAOYSA-N 473.422 4.116 0 40 JIAB C[C@@]1(O)CCN(C(=O)c2ccccc2F)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 514290364 YQUPZHSLISRCAW-JCYRPKCISA-N 450.485 4.102 0 40 JIAB biogenic,in-vitro CCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4CCCO)CC3)n2)s1 585263626 WNNDKJPSHHTITM-QFIPXVFZSA-N 471.671 4.177 0 40 JIAB CN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccccc3C(F)(F)F)CCO2)C1=O 643555701 DCQSSZRILYEJOU-VWLOTQADSA-N 490.522 4.180 0 40 JIAB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3N2)cc1OC 866070 MEFSUWZHYRIRCN-MAUKXSAKSA-N 450.417 4.084 0 40 JIAB O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CCCCC2)cc1 933321 RQRDUDMPQPXKFP-UHFFFAOYSA-N 482.693 4.493 0 40 JIAB CC(C)c1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C2CC2)cc1 1376313 OYYHENWHOOUIAI-SANMLTNESA-N 471.561 4.196 0 40 JIAB Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)Nc1ccc(N(C)C)cc1)C(C)C 1418995 DHQCGHUYBGKARM-NDEPHWFRSA-N 498.631 4.498 0 40 JIAB Cc1cc(=O)n2c(C(=O)Nc3cccc(C)c3C)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785959 CSPOGYXMLVKHPJ-UHFFFAOYSA-N 450.495 4.325 0 40 JIAB COc1ccc(OC)c(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)c1 2290795 ZHBWWDPOHILOAH-UHFFFAOYSA-N 467.529 4.146 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3ccccc3c2=O)cc1 2693082 IDUZJRIUBLLFPY-UHFFFAOYSA-N 460.555 4.398 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2cccs2)n2c(s/c(=C\c3cccc4ccccc34)c2=O)=N1 2704467 AEOOJRFQGQHRJU-LJJBLSSYSA-N 474.607 4.402 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NC(=O)NCc1ccccc1 2725852 SKBQWKKNWBMJPE-UHFFFAOYSA-N 461.522 4.192 0 40 JIAB Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(I)cc3)CCCC2)cc1 3185948 SLBSULIEKOFKKH-UHFFFAOYSA-N 469.344 4.325 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)nc2ccccc21 3295718 MIGUURBJXAVNQW-UHFFFAOYSA-N 490.387 4.296 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)sc2c1CCC2 3302192 QIFUIDDPBHZNME-CQSZACIVSA-N 478.570 4.492 0 40 JIAB COc1cc(C=C(C(=O)Nc2ccccc2F)C(=O)Nc2ccccc2F)ccc1OCC(=O)O 3398341 WTYCJZVTIUKXDY-UHFFFAOYSA-N 482.439 4.098 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)o2)c1 3427742 UNSNCERJBWPPDS-UHFFFAOYSA-N 488.635 4.495 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(I)c1O 8396445 RBRZKRUZCQEAKL-VGOFMYFVSA-N 484.677 4.146 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 8433170 MGGJRQLYRZQVQO-UQUMJBAASA-N 472.534 4.040 0 40 JIAB O=C1CCc2cc(S(=O)(=O)Nc3cc(OCC(F)(F)F)cc(OCC(F)(F)F)c3)ccc2N1 8720283 UXUJAYXRTKHPCH-UHFFFAOYSA-N 498.401 4.254 0 40 JIAB CC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)o1 8824755 BLUHGHDOKMBACV-NTEUORMPSA-N 487.487 4.347 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccs4)n3C3CC3)c2C(N)=O)C1 8901893 ZYTWRFYJVYANGO-LLVKDONJSA-N 473.649 4.358 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1 8987415 SYSZDFWCYQPOMY-HXUWFJFHSA-N 456.011 4.446 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3nnc(-c4ccc(Br)s4)o3)C2=O)cc1 9051381 ABBDSXQBFIWBKE-HXUWFJFHSA-N 491.367 4.013 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 9130494 VYNYYROSKLYCBQ-VBKZILBWSA-N 499.734 4.463 0 40 JIAB CCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1cccnc1 9466518 FXPWFNMVTQVBHO-UHFFFAOYSA-N 478.622 4.315 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2)c1 9477637 IPDBBRKJBGKFNO-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB COc1ccc(CCNc2nc3ccc(C(=O)c4ccccc4)cc3n3c(C)nnc23)cc1OC 9561352 OWANHSQJYLZNOX-UHFFFAOYSA-N 467.529 4.489 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9589013 YKGVLKBZTCBTGV-HNNXBMFYSA-N 484.043 4.428 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)ccc1OCC(C)C 9592213 RFPWUCSNERSQAR-HXUWFJFHSA-N 463.515 4.438 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)nc1C 9664893 DLZSWVOFLLZJCK-UHFFFAOYSA-N 475.979 4.311 0 40 JIAB C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9672508 KBHQESGAYUSAOE-MRXNPFEDSA-N 494.013 4.115 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 9711893 LSCDSSUFFWOECK-IBGZPJMESA-N 494.569 4.491 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)c1C 9724796 XQMBLPLAEGNVIF-GJZGRUSLSA-N 474.608 4.281 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)Nc1cc(F)ccc1F 9739317 FWEKUEKHLMGGBF-UHFFFAOYSA-N 478.448 4.009 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 9743643 NXKQULXYKSKHQZ-UHFFFAOYSA-N 460.516 4.010 0 40 JIAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccccc1F 9752856 CDYJHFOOAFNBHV-RUZDIDTESA-N 479.508 4.191 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)c1ccc(NC(=O)c2ccccc2)cc1 9846683 OEGMNFWVLDQMBO-GOSISDBHSA-N 454.577 4.356 0 40 JIAB CSc1cccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(Cl)cc3)c2N)c1 10273712 ZGGVQFUOMBDIKU-UHFFFAOYSA-N 483.040 4.034 0 40 JIAB COc1ccc2c(c1)c(CC(=O)O[C@@H](C)C(=O)N1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 11444705 TZIBUNVOOUXFCO-KRWDZBQOSA-N 482.964 4.397 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2-c2cccc(C)c2)cc1 12532249 FSYUEHNWFFDCLM-XMMPIXPASA-N 484.585 4.449 0 40 JIAB O=C(CSc1cccc2cccc(Cl)c12)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 12538078 MWQDOZOMMWQVHH-UHFFFAOYSA-N 477.007 4.245 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCc1ccccc1CN1CCOCC1 12567836 JQVTZSFPEBOYII-UHFFFAOYSA-N 496.611 4.369 0 40 JIAB O=C(OCc1nnc(-c2ccccc2Cl)o1)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12 12567928 WIOWUEUQKBGOJD-VGOFRKELSA-N 455.923 4.024 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)NC2CCCCCCC2)c1 12633543 IKBLYCBBXNTSLX-UHFFFAOYSA-N 472.607 4.490 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](c1cccs1)c1c[nH]c2ccccc12 12690111 GBZZSTZJKDGCEJ-GCJKJVERSA-N 468.648 4.324 0 40 JIAB Cc1ccc(OCc2nc(C(=O)Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)cs2)cc1 12745052 ZDHJDKOYUWPZDG-UHFFFAOYSA-N 459.593 4.360 0 40 JIAB COc1cc(OC)c(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 12756297 PIZHZNYWJXTEGF-UHFFFAOYSA-N 493.006 4.418 0 40 JIAB COCCn1c(SCC(=O)N(CC(C)C)CC(C)C)nc2ccc(Br)cc2c1=O 12776095 DROVGRAFTYCOIZ-UHFFFAOYSA-N 484.460 4.038 0 40 JIAB NC(=O)CCN(Cc1ccccc1)C(=O)CSc1nc(-c2cccs2)nc2ccccc12 12788891 YKXYTDGYDNWDQQ-UHFFFAOYSA-N 462.600 4.355 0 40 JIAB Cc1ccc(C)c(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3sc(C)c(C)c3c2=O)c1 12918395 QWIYIMLLAULUBL-QGZVFWFLSA-N 457.621 4.068 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccccc1C(C)C 13038271 MTKMPWRFEWSXKD-UHFFFAOYSA-N 460.596 4.401 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2cc1C 13498960 WFJHAMXTTOTGIE-WIOPSUGQSA-N 490.608 4.151 0 40 JIAB CCOC(=O)CN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1C 13505945 LUDVCPKQJIODFF-SANMLTNESA-N 494.613 4.057 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507822 ILYRKIKZXIXPRB-RUZDIDTESA-N 459.546 4.233 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NCc2ccccc2N)cc1Br 13576514 HPYXJZKBGLQFQW-STZFKDTASA-N 480.362 4.127 0 40 JIAB CCN(c1ccc2sc(C(=O)NC[C@@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(C)cc1 13609914 LDVHXQQRYWYRMS-IBGZPJMESA-N 458.605 4.334 0 40 JIAB CC[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 13844163 SATGJAHDUQAKKB-INIZCTEOSA-N 453.593 4.087 0 40 JIAB CCn1cc(NC(=O)c2cc(C)nc3c2c(C)nn3C(C)C)c(C(=O)NC2CCCCC2)n1 13961374 RFMVIXAKXZKMJG-UHFFFAOYSA-N 451.575 4.160 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 14095372 QZKIPGLAHRHZJH-LJQANCHMSA-N 474.623 4.079 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCSc3ccc(F)cc3)CC2)cc1C 14242717 MEFMGZAVUWLIJX-UHFFFAOYSA-N 464.628 4.142 0 40 JIAB COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCCCC1 14291800 FRNVUBMXPVVIRL-UHFFFAOYSA-N 457.379 4.107 0 40 JIAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 14704765 OOZXAPLIEDNSLL-UHFFFAOYSA-N 485.544 4.225 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)cc1NC(C)=O 14730766 HZEAWBHDXBQPHZ-UHFFFAOYSA-N 490.585 4.044 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4c(C)csc4n3)cc2)cc1C 15772059 STHXENNBFIWUQN-UHFFFAOYSA-N 477.542 4.056 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1C 15831290 URKDOLOIXVGOHV-OAQYLSRUSA-N 467.587 4.363 0 40 JIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)c3ccc(F)cc3)c2c1 19792949 KSDQBTJWJMGVPG-UHFFFAOYSA-N 468.481 4.386 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 19856213 HPXUORNHAPELPT-UHFFFAOYSA-N 497.592 4.498 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)cc1C 20008748 SGIGIIGNHVLPBA-NRFANRHFSA-N 458.967 4.185 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1Cl 20015789 QWVIAVDOABCZQZ-AWEZNQCLSA-N 459.395 4.280 0 40 JIAB COc1ccc(CSc2nnc3n(-c4ccccc4)c(=O)c4c5c(sc4n23)CN(C)CC5)cc1 20394701 DZRWBAZACSPMRQ-UHFFFAOYSA-N 489.626 4.384 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)cc1 20574154 XXHTYNPVUNFEGQ-MHZLTWQESA-N 487.581 4.230 0 40 JIAB O=C(COc1ccc2c(=O)c(-c3ccccc3)coc2c1)N1CCN(Cc2ccccc2)CC1 20648326 FWAKPTGZFWMXJH-UHFFFAOYSA-N 454.526 4.183 0 40 JIAB biogenic COc1cc2c(cc1OC)-c1c(c(C(=O)NCc3cccnc3)nn1-c1ccccc1Cl)C2 20733277 QGWASZKHXANHDB-UHFFFAOYSA-N 460.921 4.439 0 40 JIAB CCOc1ccccc1N1CCN(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)CC1 21633255 FLMDLGRIVOKJIY-UHFFFAOYSA-N 458.534 4.248 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)no2)cc1C 21786374 QMDUIEDUMMOVLH-LJQANCHMSA-N 458.967 4.441 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 22275519 NSUTZCYARAHXPT-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB Cc1ccc([C@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1 22372360 MKMGCCNUHJUKDP-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2cc(C)cc(C)c2)cc1 22430495 RZJUCPTUDXYAME-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1OC 22517551 DGAWKJALCFWYGL-INIZCTEOSA-N 472.538 4.159 0 40 JIAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1OCC 22534595 LTOUBNZOSCBEIX-UHFFFAOYSA-N 469.563 4.251 0 40 JIAB Cc1cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698202 SESJYNRZVIUINC-AREMUKBSSA-N 490.991 4.464 0 40 JIAB O=C(CN1CCN(Cc2nc(-c3ccsc3)no2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 22928556 FQFMSXHPOQHDDQ-UHFFFAOYSA-N 485.919 4.227 0 40 JIAB C[C@@H](Sc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)N1CCC[C@@H](C(N)=O)C1 24162234 FMDNHGYNHWCAHV-YLJYHZDGSA-N 483.037 4.456 0 40 JIAB CC(=O)c1ccc(OCC(=O)OCC[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 24829965 LOJJXVZGLJYIKQ-RUZDIDTESA-N 481.570 4.230 0 40 JIAB Cc1ccc(I)c(NS(=O)(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1 29895294 PSJRQRCGZDZPIY-UHFFFAOYSA-N 472.348 4.385 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640921 ATKROOQGNWAPKC-RBUKOAKNSA-N 497.411 4.066 0 40 JIAB COc1ccc2[nH]cc([C@@H](O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c2c1 33352430 ZZFLEMPMVQJSPH-SXOMAYOGSA-N 481.552 4.106 0 40 JIAB biogenic COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=C\c2ccc(Cl)cc2)C(=O)N3)cc1 33504050 VZOLCFFOTFAESX-UDWIEESQSA-N 468.918 4.420 0 40 JIAB O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)NCc1ccco1 35289734 XFIJWKBWGAIXKP-UHFFFAOYSA-N 460.515 4.447 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 35374614 JOPUQPAPCXEEHS-ADTKTOCISA-N 463.537 4.010 0 40 JIAB biogenic COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3cccc(OC(F)(F)F)c3)n2)c1 35425133 ZWTKCBYLHFRFRC-IBGZPJMESA-N 464.444 4.393 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCC(C(=O)N3CCCC3)CC2)cc1 39536528 IQABCRXCNVSZIC-UHFFFAOYSA-N 456.590 4.381 0 40 JIAB CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2cccs2)[C@]12C(=O)Nc1ccccc12 57099731 BTRYFGLKGPLYPZ-PJWZMHGESA-N 483.593 4.325 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)cc3Cl)c2=O)c(C)c1 57492982 QVNADRQXIKWMAG-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C)c1 58419369 ZRLFMUZLQVBLLE-UHFFFAOYSA-N 476.624 4.041 0 40 JIAB O=C(CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)Nc1ccc(Cl)cc1F 67291551 ZDGZIGZZDBFZRY-UHFFFAOYSA-N 476.936 4.403 0 40 JIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 72240517 GYOQCZYYFLALMJ-LJQANCHMSA-N 466.563 4.141 0 40 JIAB C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)c1ccc2c(c1)CCCC2 78535205 SBRPUSADWIVOBY-KRWDZBQOSA-N 455.002 4.142 0 40 JIAB COC(=O)C[C@H](c1cc2ccccc2n(C)c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96113865 IJNKHBFXCYEXOW-GOSISDBHSA-N 497.503 4.418 0 40 JIAB biogenic Cn1nc(C(=O)N(C/C=C\c2ccccc2)c2ccc3c(c2)OCCO3)c2ccccc2c1=O 96822833 FZQCHIMXRVPLSW-YFHOEESVSA-N 453.498 4.065 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(Cc3ccc4c(c3)OCCCO4)n2C(C)C)cc1 101160793 YFWZNBYJOIDSJG-UHFFFAOYSA-N 468.579 4.351 0 40 JIAB CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cc(Br)ccc2OCc2ccccc2)s1 102397987 GHYNFNPZVHKYCI-JIDNDCLASA-N 472.404 4.002 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(Br)c1O 106755859 DTBVYGDURDUTMI-WJDWOHSUSA-N 450.310 4.279 0 40 JIAB Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2cc3oc4c(c3cc12)CCCC4 208170690 ZQHGTLJKPRUGRW-ZWKOTPCHSA-N 484.552 4.077 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 222877241 RIWHEIUXPUIMKR-VWLOTQADSA-N 490.600 4.031 0 40 JIAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223070003 WJGNRIJGBXVLQY-VWLOTQADSA-N 464.993 4.021 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223181662 WQSGEKFJUHGDEH-SFHVURJKSA-N 483.996 4.050 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223670430 JJHCWEFMBASQCX-JOCHJYFZSA-N 468.594 4.121 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c(C)c1 223903027 VICCSZKJKAZBJD-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)c1 224593246 NHXBXCNWRGXYKF-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 224768086 NBCIGRAHVXMOBW-INIZCTEOSA-N 476.649 4.240 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)Nc1nnc(-c2ccccc2)s1 225596028 KBJOVBRYQLULBP-UHFFFAOYSA-N 468.535 4.178 0 40 JIAB O=C(Cn1ccc(=O)c2cc(Br)ccc21)Nc1ccc(I)cc1 225727995 BUAUQDXZYSMBMR-UHFFFAOYSA-N 483.103 4.007 0 40 JIAB COc1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992111 DOBUCJJZAMYKKB-UHFFFAOYSA-N 450.564 4.312 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226086635 OLURGFDPRZPMPP-OAHLLOKOSA-N 469.401 4.160 0 40 JIAB CC(C)NC(=O)C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1)CC2=O 253401540 NFZQOVFYDXVJFX-QQLRTLFNSA-N 475.633 4.017 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@H](c2ncc(Cc3ccccc3Cl)o2)C1 257229650 FYXZRJDBNXYWNU-LJQANCHMSA-N 462.937 4.035 0 40 JIAB CC1(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)CCN(C(=O)Cc2ccccc2)CC1 257295626 QZEWCVDKPPBPQN-HSZRJFAPSA-N 474.601 4.322 0 40 JIAB COc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2c(OC)cccc2C(=O)O)c1 257315201 VAJDFOMMCCCZSJ-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB CC(C)Oc1ccccc1N[C@H]1CC[C@@H](C(=O)N(CCCc2ccccc2)CC(=O)O)CC[C@@H]1O 257339627 ZCNWWYLVVYHELI-CUYJMHBOSA-N 482.621 4.351 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@@H]1c1ncc(Cc2cccc(Cl)c2)o1 257343711 ZUCUASXIFMIXQC-JOCHJYFZSA-N 462.937 4.383 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260828835 DIWZQHUWPGHUFX-JKSUJKDBSA-N 465.015 4.259 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408607557 MVDNLBFDQFFFEM-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 408620412 JNFVFTIAZFNVRA-LBPRGKRZSA-N 464.893 4.371 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408649323 XSAFDEICBVIWDS-XXBNENTESA-N 470.525 4.275 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408653892 FOIFHSPKUNJVGR-FFZOFVMBSA-N 480.948 4.287 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)c1 408676459 OFAJPXDDUFPRBR-UHFFFAOYSA-N 456.495 4.155 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N1CCC(Cc2ccccc2)CC1 409128502 FSZWBMDAJVGKTN-UHFFFAOYSA-N 492.641 4.068 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)NC[C@H]1CCCO1 409140722 IDYQMWVEGLDYBP-UUMRFZBWSA-N 461.543 4.177 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)ccc1Cl 409323053 MLADXAOOMRWCKV-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2CC)cc1 409351976 XPEXXCCLCXAWEY-FQEVSTJZSA-N 479.650 4.441 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)NCc2ccccc2)cc1 409378710 QQJJLXUSMIAEMV-QHCPKHFHSA-N 463.559 4.150 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501818156 ZHYKKLYZVSHHMN-IRLDBZIGSA-N 460.509 4.398 0 40 JIAB CCCCc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4CCCCN4CCO)CC3)n2)s1 585262706 VAUTZBOCMJTJON-QFIPXVFZSA-N 471.671 4.177 0 40 JIAB Cc1cnn(CCOc2ccc(CN3CCC[C@](O)(COc4ccccc4F)CC3)cc2)c1 585272974 LXGMBHCZHAMAHO-AREMUKBSSA-N 453.558 4.206 0 40 JIAB CCn1nc(C(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)cc1C 643559042 JORNCXKBQNUREN-RUZDIDTESA-N 473.017 4.470 0 40 JIAB COc1ncc(-c2ccc3c(c2)CN(C2CCOCC2)CCCCCCCN3C(C)=O)cn1 643579351 UDSOTNKUTZSSOJ-UHFFFAOYSA-N 452.599 4.450 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)Cc4ccc(Cl)cc4)CCO3)n2)s1 2037834693 DFBQKVZUKJNKHE-SFHVURJKSA-N 465.000 4.147 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3ccccc3c2=O)c1 780899 WVHLHUIANVWIHQ-UHFFFAOYSA-N 477.542 4.142 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 921164 RTQPJOSRXSSFJG-HHHXNRCGSA-N 483.572 4.360 0 40 JIAB O=S(=O)(NC(c1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 922648 JCXHWUGXWDFWBD-UHFFFAOYSA-N 484.643 4.319 0 40 JIAB COc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)cc(OC)c1 1372304 IFDUBJOOQRYITQ-UHFFFAOYSA-N 469.592 4.274 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2CC)s1 2074317 HZMYJBBOISQACR-UHFFFAOYSA-N 471.534 4.074 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1OC 2290298 AOQBIJIGYNTTAY-UHFFFAOYSA-N 467.529 4.146 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3ccccc32)cc1Cl 2691004 HOKFIMJIFFYEEH-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2ccccc2N2CCOCC2)sc2c1CC[C@@H](C)C2 3250303 XOWJFLGDPOLZCQ-IAGOWNOFSA-N 471.623 4.325 0 40 JIAB COc1cc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc(Br)c1OC(C)=O 3335406 KWPVRGDDFFFTKF-VIZOYTHASA-N 450.672 4.381 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078340 OFAUJRUFOBZJIS-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB Cn1c(CNC(=O)c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc2ccccc2c1 8399627 HNFBXXLKMIFJBQ-UHFFFAOYSA-N 465.966 4.283 0 40 JIAB CC(=O)[C@H]1[C@H]2c3ccccc3O[C@]1(C)N=c1s/c(=C/c3ccc(-c4cccc(Cl)c4)o3)c(=O)n12 8455060 STPVGLDMDGOINM-FFNYHRPESA-N 490.968 4.188 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)CC1 8832547 PHSGCMMXGJMNTM-UHFFFAOYSA-N 467.525 4.381 0 40 JIAB CSc1nc(N(C[C@@H](C)O)C[C@@H](C)O)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 9090168 JYLPYRRWVQAJKM-CHWSQXEVSA-N 470.620 4.278 0 40 JIAB COCCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1-c1cccc(C)c1 9120624 XIRILRCQICQDBP-UHFFFAOYSA-N 469.592 4.001 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 9155998 VRNSCPBOMWKYRV-KSSFIOAISA-N 470.526 4.111 0 40 JIAB CCCCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 9233696 VCRJIXQJOICPPJ-SRZZPIQSSA-N 484.530 4.278 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)c(C)c2)cc1Br 9237840 FVRQZVBAHCQREK-MOPGFXCFSA-N 488.411 4.372 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccccc2)cc1 9239034 HKQJQPUTPMYBHZ-FCHUYYIVSA-N 457.559 4.029 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@@H]3C2=O)cc1 9346438 FKTACQKFCWTYRG-NXCFDTQHSA-N 488.540 4.326 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1-c1ccc(F)cc1)N1CCCCC1 9469441 LSSBBQRNCHGBDR-QGZVFWFLSA-N 497.596 4.455 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1)S(=O)(=O)c1cccs1 9481736 VVNIXSAHLWLQLN-UHFFFAOYSA-N 453.545 4.139 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccc(F)cc2F)c1 9491745 YYUPYXAUZWTNQH-UHFFFAOYSA-N 451.539 4.238 0 40 JIAB Cc1ccc(Cl)cc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519255 IGNFPIPYRKBLHM-JEJOPICUSA-N 475.980 4.360 0 40 JIAB COc1ccc(Br)cc1/C=C(\C(=O)O)c1ccc(S(=O)(=O)N2CCCCC2)s1 9540533 OIHRSKKKAUYYGQ-QINSGFPZSA-N 486.409 4.319 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(OCc3cscn3)cc2)cc1S(=O)(=O)N1CCCC1 9593593 YNYUXORZXCSYHU-UHFFFAOYSA-N 487.603 4.158 0 40 JIAB COC(=O)c1c(NC(=O)C2=C(C)NC(=S)N[C@@H]2c2ccc(Cl)cc2)sc2c1CCC2 9662337 GPYWTLPRHNSXJC-QGZVFWFLSA-N 461.996 4.108 0 40 JIAB CCc1ccc(N2CCCCn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1 10102073 ZYKBKJPEYLWKME-UHFFFAOYSA-N 457.578 4.024 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(c2=O)SCC3)c1 12140626 VLGNOUOYXMUXOI-UHFFFAOYSA-N 453.589 4.237 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)OCc1cc(=O)n2cc(Br)ccc2n1 12258597 IXYNYIGQOOKCLW-UHFFFAOYSA-N 488.725 4.441 0 40 JIAB O=C([C@H]1CN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)c2ccccc2O1)N1CCCCC1 12549807 RCPMUNNPJKYALR-AREMUKBSSA-N 466.541 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 12662063 KIUNBPXKLIUGOK-UHFFFAOYSA-N 477.538 4.351 0 40 JIAB biogenic CCOC(=O)[C@H]1SC(SCC(=O)N(Cc2ccccc2)c2nc3c(C)cccc3s2)=NC1=O 12782895 IHLXCYIDTUGMHN-IBGZPJMESA-N 499.639 4.432 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)cc1 12791619 XERKAIDEVUTLDP-UHFFFAOYSA-N 492.022 4.009 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c(OC)c1 12854173 DIKXBESSEOEZSJ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccccc1[C@H]1CN2C(=O)CN(Cc3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12876906 BACYEXQMORHDNZ-MNNSJKJDSA-N 465.553 4.408 0 40 JIAB biogenic CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 12897728 BLNNVFZLFFZBQQ-BZNIZROVSA-N 482.389 4.203 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nnc1SCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 13009991 RORPSKAVMIYIIT-HSZRJFAPSA-N 470.570 4.391 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)cc1C 13010151 DWOAHRHZMPYLKW-UHFFFAOYSA-N 464.551 4.141 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccs2)c1 13031737 HEHHIRXCUIYKQJ-RUZDIDTESA-N 491.617 4.438 0 40 JIAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 13037860 LBZVVDMDOBDDDQ-UHFFFAOYSA-N 469.529 4.127 0 40 JIAB O=C(c1ccccc1)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083646 ZWKJLCCWZQWQFF-HNNXBMFYSA-N 483.359 4.302 0 40 JIAB Cc1ccc(N(C(=O)[C@@H]2CSC(=O)C2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13086217 UFAUTDHGYCSMKW-CVDCTZTESA-N 451.592 4.193 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@@](C)(c2cc3ccccc3o2)C1=O 13164815 SXBFCFLWVNWBMK-SHACYNPGSA-N 462.531 4.029 0 40 JIAB Cc1cccc2cc(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c12 13500429 CMDVKDBQBAJYPG-DEOSSOPVSA-N 472.549 4.457 0 40 JIAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(C)c1 13501881 VQCVRRKOIBBOPE-DEOSSOPVSA-N 494.617 4.016 0 40 JIAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1 13506738 SUARTKCSCCIOHF-DEOSSOPVSA-N 495.601 4.303 0 40 JIAB CC[C@H](C(=O)Nc1ccc(Br)cc1F)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716668 GBRUOIXDUMVCLC-GOSISDBHSA-N 457.365 4.388 0 40 JIAB NC(=O)c1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 14735746 HUHITIUNMWZEAE-UHFFFAOYSA-N 457.408 4.074 0 40 JIAB CCOc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@@H]2c2ccc(OC)cc2)cc1 15412986 DOHBEWQRRIOJRL-SANMLTNESA-N 476.529 4.232 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(Cl)c1)N(CCCN1CCOCC1)C3=O 15838123 FIOYFVRTDYNTGA-QHCPKHFHSA-N 466.965 4.331 0 40 JIAB Cc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1S(=O)(=O)N1CCc2ccccc2C1 15865212 IPFBPDDAKQYYQK-UHFFFAOYSA-N 453.608 4.104 0 40 JIAB CCCCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2c(n(CC(C)C)c1=O)CCCC2 15979331 OFCOQOUNYWWMDJ-UHFFFAOYSA-N 492.620 4.305 0 40 JIAB aggregator COc1ccc(N(CC(=O)Nc2ccc(OC(F)F)cc2)S(=O)(=O)c2cccs2)cc1 16694796 BGNPTGWUZXQBBN-UHFFFAOYSA-N 468.503 4.192 0 40 JIAB COc1cn(CC(=O)Nc2ccccc2C(F)(F)F)c(CSc2nc(C)cc(C)n2)cc1=O 17014058 LNOIUZIKGSBAJT-UHFFFAOYSA-N 478.496 4.214 0 40 JIAB COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@H](C)C4)N2)cc1I 17086081 RKJQGJOPGNJRKK-XXFAHNHDSA-N 454.333 4.340 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3C[C@H](C)O[C@H](C)C3)n2)cc1 18209600 TVRJIDHWHOHFHI-OKILXGFUSA-N 455.502 4.289 0 40 JIAB O=C(Nc1ccccc1OCCOc1ccccc1NC(=O)c1cccnc1)c1cccnc1 19898438 PTRUSTQXQBOJCH-UHFFFAOYSA-N 454.486 4.439 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)c(C)c1 19931326 BCLPDVVYJFJVML-HSZRJFAPSA-N 471.022 4.471 0 40 JIAB CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008710 YLLLLBAMIUWJFV-QHCPKHFHSA-N 452.576 4.094 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)Cc2ccccc2)cc1C 20015200 RXFLAVKZCSMLHW-NRFANRHFSA-N 496.629 4.471 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)c(-c2ccc(CO)o2)c1 20152611 LSSXDNUEWNJMKA-UHFFFAOYSA-N 491.363 4.345 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 20450360 DGWJMYSHKFQJEV-XMMPIXPASA-N 472.994 4.329 0 40 JIAB Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n(C[C@H]2CCCO2)c1C 22092514 XACSTCPEKNQWIR-YKSBVNFPSA-N 473.639 4.446 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCCCC2)cc1Cl 22248141 GYHVDIWQTWPERV-NRFANRHFSA-N 465.015 4.031 0 40 JIAB COc1cc(C(=O)NC2CCCCCC2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253254 OYMJVCJYUUOJOG-UHFFFAOYSA-N 460.596 4.123 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22787035 JGOPZNPBUGVHMP-GDLZYMKVSA-N 468.601 4.208 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3OC)CC2)cc1 22928560 LJLCANQQGYUIJL-AREMUKBSSA-N 476.625 4.103 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccccc2F)N2CCN(C3CCCCC3)CC2)cc1 22929395 VLTCVGABAUANGJ-DEOSSOPVSA-N 452.553 4.039 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)Nc2c(Cl)cccc2C(F)(F)F)C1=O 26111186 KOAVQAAEVSDQTJ-NRFANRHFSA-N 465.859 4.253 0 40 JIAB CCS(=O)(=O)c1ccc(O)c(NC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1 28813440 TZXDEYQOMSNLAA-UHFFFAOYSA-N 459.524 4.286 0 40 JIAB COc1cc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)ccc1OC(C)C 32721611 GKPHMRZIHNFRAP-PKNBQFBNSA-N 450.516 4.462 0 40 JIAB Cc1ccc(C)c(OCc2nnc(SC[C@@H]3CSc4nnc(-c5ccncc5)n43)o2)c1 32777148 HWYPGPDZWGTXSQ-INIZCTEOSA-N 452.565 4.358 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccco1 35074109 ZKHBLIFOUONJDK-UDFVPUEDSA-N 460.530 4.214 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccccn1 35074115 ZSSZAWJSSFUYDM-NXNJFABFSA-N 471.557 4.016 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)C1=O)Nc1ccc(F)cc1F 35084908 PFLOVDLKAOYBPT-UUASQNMZSA-N 498.261 4.311 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc3c(c1)OCCO3)C(c1ccc(C)cc1)=N2 35372999 JONGTTGXCYGGBM-UHFFFAOYSA-N 478.618 4.151 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)NC[C@@H](c3cccs3)S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1 38564063 VLELIMGOYYAOAS-CVDCTZTESA-N 482.627 4.049 0 40 JIAB Cc1cc2nc(CSc3ccccc3NS(=O)(=O)c3ccc(C)c(C)c3)cc(=O)n2o1 41089680 KMDFJKONHWXAOZ-UHFFFAOYSA-N 455.561 4.306 0 40 JIAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3ccc(F)c(Cl)c3)ncn2)CC1 49006773 VUBJQQLPPSDYLP-UHFFFAOYSA-N 487.988 4.335 0 40 JIAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1 59176487 OTQBPLRDAAQTIN-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NC[C@H](O)COc1cccc(Cl)c1Cl 60084149 JPTGOPISGMPNNC-AWEZNQCLSA-N 454.741 4.311 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817430 IXONWUNHRPSAEG-UHFFFAOYSA-N 495.580 4.157 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O 67218975 RSXZSDCEMLPXPZ-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB O=S(=O)(c1ccc(Br)s1)N1CCO[C@@H](c2ccc(C(F)(F)F)cc2)C1 70635517 BTXHZRWYNDNJMI-GFCCVEGCSA-N 456.305 4.292 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100789834 VGMMKDDXOGBKOM-OSOCVKALSA-N 469.541 4.154 0 40 JIAB COC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2F)C1=O 214320897 HEWMZDKBYRTLIC-RQZCQDPDSA-N 480.311 4.377 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)c1 222753093 TWTMDOHCDFURBL-UHFFFAOYSA-N 490.581 4.369 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(Cl)cc3Cl)S(C)(=O)=O)s2)cc1 222782388 VTDWNEJDDFQGGS-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccc(OC)cc3)c(C)c2)cc1 222806176 KBZOPIFRJFUPBV-UHFFFAOYSA-N 498.601 4.241 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)cc1Cl 222868839 UCFFXNJLHSVGMX-CQSZACIVSA-N 455.407 4.399 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 223004375 PLTPZTUNSFULLX-QFIPXVFZSA-N 486.977 4.011 0 40 JIAB CC(C)CSc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 223332109 KYQYEMXYGLHLIT-UHFFFAOYSA-N 492.648 4.483 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223548739 RJAUMUNRZCLFAT-DHIUTWEWSA-N 455.543 4.138 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Cl)c(C)c1 223700013 XQLKIQMRPUWWPK-VXKWHMMOSA-N 454.983 4.370 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1ccc(Cl)cc1)S(C)(=O)=O 223707170 DKGKMNFWJLQIHO-FQEVSTJZSA-N 467.031 4.377 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1Cl 224154187 NECQLBTVLXMDGT-UHFFFAOYSA-N 464.996 4.344 0 40 JIAB CN(c1cccc(C(=O)NCc2ccc(CN3CCCCC3)cc2)c1)S(=O)(=O)c1ccccc1 224533965 QFSIDNCBGUHBOG-UHFFFAOYSA-N 477.630 4.428 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224826708 QJQVQMRPBBDRKW-UHFFFAOYSA-N 483.678 4.476 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584539 ZOTMIKFGWIPZCH-UHFFFAOYSA-N 464.921 4.134 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccccn1)Nc1ccccc1F 225605707 FPRNDHKDRBKYKC-DQEYMECFSA-N 486.576 4.408 0 40 JIAB COc1cc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1OC(C)C 225748778 YBHQXVAIDKWBME-UHFFFAOYSA-N 498.626 4.386 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCN(C)C[C@H](Cc3cccc4cccnc34)C2)cn1 257313197 URJMIVLZHZLCRK-NRFANRHFSA-N 467.573 4.372 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)cc1NCc1cccnc1 257323832 WMADCARYFNRTNM-RBJSKKJNSA-N 472.564 4.420 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccc(Cl)cc2)cc1C 408527902 FXPUDIHYPLMYBH-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1 408555725 FTQBLXNSBMKCSO-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)Nc1ccccc1F 408559291 LNCVQMZANNRQBX-UHFFFAOYSA-N 479.327 4.407 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1 408560147 CFJBYTWFEYNCIA-UHFFFAOYSA-N 450.560 4.326 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1 408582504 CULDFRRKHHNPKW-OFVILXPXSA-N 450.604 4.022 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408661657 BRURHQMARBOPAI-UHFFFAOYSA-N 454.523 4.159 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408662009 PDMDDTDIROTPQZ-SZPZYZBQSA-N 460.530 4.063 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@H]12 408662919 OENTZSMMGISWRM-QKAVXHIFSA-N 487.339 4.491 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2C)cc1 408674580 BDPLUXBYCXZTBU-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1 408701345 WLYDLDIMFWCBQO-UHFFFAOYSA-N 465.015 4.189 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)c1C 408705116 YIIGSKLATUQEBU-UHFFFAOYSA-N 463.603 4.094 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)cc1 408869146 RUJXVJYGFXKZRG-MFOYZWKCSA-N 466.437 4.398 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccccc3OCc3ccccc3F)C2=O)cc1 409016259 QQAYOJUYIJFMHC-HYARGMPZSA-N 459.477 4.245 0 40 JIAB COc1ccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 409025199 RMWOFTXXIAFRGV-KRWDZBQOSA-N 470.547 4.289 0 40 JIAB COc1cc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)c(Cl)cc1C(=O)OCC(C)=O 409180066 VCXKEJVRHKGGSO-UHFFFAOYSA-N 456.665 4.202 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C 409355236 CIYFGSWEJANPTG-UHFFFAOYSA-N 478.405 4.345 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(OC)c1 409393838 YPXSVOLUYXDCLV-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB Cc1cc(OCC2(O)CCN(Cc3ccc(OCCN4CCOCC4)cc3)CC2)cc(C)c1Cl 585271098 HEFQJBAAXFAJFQ-UHFFFAOYSA-N 489.056 4.074 0 40 JIAB CN(CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)[C@H]1CCCN(c2ccccc2)C1=O 1615055147 GSTSDJNPJXTWCO-SXOMAYOGSA-N 453.586 4.288 0 40 JIAB COc1ccc(-c2noc(CSc3nc4cc(F)c(F)cc4c(=O)n3C3CC3)n2)cc1F 2087185371 SONQKVOYTUNDTK-UHFFFAOYSA-N 460.437 4.500 0 40 JIAB Cc1ccc(C(=O)NC(Nc2c(C)n(C)n(-c3ccccc3)c2=O)(C(F)(F)F)C(F)(F)F)cc1 721295 ZUPNCGGPRRXJEC-UHFFFAOYSA-N 486.416 4.456 0 40 JIAB Cc1ccc(C)c(N(C(=O)c2snc(C(=O)NC3CCCC3)c2N)[C@@H](C)C(=O)NC2CCCC2)c1 898327 PRRZKABRSCFTAK-KRWDZBQOSA-N 497.665 4.109 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 901138 TTZMVYSDAAHJMW-RUZDIDTESA-N 457.534 4.248 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc2c1 908454 HLLZXCJMCMTUHP-VWLOTQADSA-N 466.520 4.163 0 40 JIAB O=C1N[C@H](c2ccccc2)C2[C@@H](c3ccccc3)NC(=O)NC2(c2ccc(Br)cc2)N1 939778 JCNGEUSSAQRQEZ-YQORSWRPSA-N 477.362 4.326 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)o2)n2c(s/c(=C\c3ccc(Cl)cc3)c2=O)=N1 1247335 UIEJWPAQFKAXFR-CVGPFBNFSA-N 489.984 4.429 0 40 JIAB CC[C@@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(C(C)=O)cc4)nc(N)c23)CO1 1789189 MJOBFDHTRWLLJL-QFIPXVFZSA-N 456.593 4.448 0 40 JIAB COc1ccc(CCNC(=O)COc2c(-c3ccccc3)oc3ccccc3c2=O)cc1OC 1994298 KQUSCDTYJUYLFH-UHFFFAOYSA-N 459.498 4.215 0 40 JIAB O=C(NCCc1ccccc1)c1cnn2c1N[C@@H](c1ccc3c(c1)OCO3)C[C@H]2C(F)(F)F 2208485 STIQVRVDJHTPFE-XLIONFOSSA-N 458.440 4.245 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 2304163 NRIIBVMDBJLAMR-QKSFETHESA-N 499.567 4.022 0 40 JIAB Cc1ccc(-n2c(SC[C@H]3NS(=O)(=O)N=C4CCCCCN43)nnc2-c2ccccc2)cc1C 2639173 AJWHUVRKFOSYHX-QFIPXVFZSA-N 496.662 4.092 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1ccc(Cl)cc1F 2652952 MYROSTQHFLZTMY-UHFFFAOYSA-N 480.876 4.215 0 40 JIAB COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 3136411 YDICVFLEWDSLTH-QGZVFWFLSA-N 474.797 4.194 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)cc2)cc1 3271195 HFEAFBVIKNMQJM-UHFFFAOYSA-N 484.541 4.498 0 40 JIAB Cc1cccc(-n2c(SCCCC(=O)N3CCOCC3)nc3sc(C)c(C)c3c2=O)c1 3445196 GKASSKQLEVMTEG-UHFFFAOYSA-N 457.621 4.104 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6134287 ADPSSAYRNOIYLH-OAQYLSRUSA-N 497.621 4.091 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 6287682 PHAYFWZTTAFRDV-NRFANRHFSA-N 476.664 4.208 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)oc2c1C 8606761 KCHBQXOZORHZDY-UHFFFAOYSA-N 467.503 4.068 0 40 JIAB CCCCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nc2sc(C)c(C)c2c1=O 8646387 VTGVJEZIGUWXCR-LJQANCHMSA-N 471.648 4.284 0 40 JIAB COc1cccc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 8772963 JKPROVHACJJOGR-UHFFFAOYSA-N 456.498 4.151 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@@H]2c2ccccc2)c1 9295247 YXRGFODEQFKLJC-DHIUTWEWSA-N 473.558 4.264 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)cc1)c1ccc(Cl)cc1 9320687 KFXGIJAHZOBDNY-UHFFFAOYSA-N 478.979 4.331 0 40 JIAB CCOc1ccc(N[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 9491533 NHGCSYUSNJPPRB-INIZCTEOSA-N 466.003 4.352 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1nc(-c2ccc(C)cc2)no1 9495650 MISRYQOJRXHIGN-UHFFFAOYSA-N 498.605 4.190 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(NC[C@H]3CCCO3)s2)o1 9546790 AWVQEWPBBRMJLX-CQSZACIVSA-N 456.553 4.435 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9631890 VWHATSVSFLNBOG-VWLOTQADSA-N 463.921 4.325 0 40 JIAB CSc1ncccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 9662709 FLZRNCLLNXWYQR-UHFFFAOYSA-N 474.652 4.221 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)NCC3(c4ccccc4)CC3)ccc2C)cc1 9760906 PCQXLIYKPUSYRD-UHFFFAOYSA-N 450.560 4.266 0 40 JIAB O=C(N[C@@H]1CCOc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9764922 REQBBKFFCPFBCT-HXUWFJFHSA-N 468.962 4.345 0 40 JIAB COc1ccc(-c2csc(NC(=O)Cn3c(S)nnc3-c3cccc(C)c3)n2)cc1F 9803102 SDRQBYAWWUJIAU-UHFFFAOYSA-N 455.540 4.452 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1nnc(-c2ccc(Br)cc2)o1 9816515 RFQPBWJBDURSAR-UHFFFAOYSA-N 489.329 4.495 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccccc1 9909057 MPPXAMDUXPDRGL-IENJSVCTSA-N 480.977 4.074 0 40 JIAB COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3ccco3)C2=O)c1 9934081 LEKYSHJPECAUBY-FQEVSTJZSA-N 453.882 4.308 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)N1CCCc2ccccc21 9953177 HJUIYYGECHKQJJ-HXUWFJFHSA-N 452.555 4.335 0 40 JIAB O=C(NC1CCCCC1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119447 NXQSIKRLXQNCOA-UHFFFAOYSA-N 463.397 4.263 0 40 JIAB COc1cc(C(=O)Nc2ccc(SCc3cccnc3)cc2)cc(Cl)c1OCC(N)=O 10192874 UBTGCQRXWMCJAF-UHFFFAOYSA-N 457.939 4.152 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC[C@@H](C(F)(F)F)C1 10286461 OXIYXIGGXRHNMZ-LJQANCHMSA-N 454.514 4.041 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1 11594167 OYKGMVYOTJOCSF-UHFFFAOYSA-N 477.517 4.231 0 40 JIAB CC[C@H](C)c1ccc(-c2csc(NC(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)n2)cc1 11810393 VICFKMWYWZHMFI-INIZCTEOSA-N 481.622 4.123 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OCC 11914275 NODCZXPIODELQG-HSZRJFAPSA-N 451.519 4.217 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 12361039 CIFRVMKGKHWJSW-UHFFFAOYSA-N 476.316 4.042 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)c2C)cc1 12675765 XNGDKHVFTRMAKK-UHFFFAOYSA-N 493.567 4.232 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 12713170 QZQYYSGEIHYOFB-RUZDIDTESA-N 475.618 4.425 0 40 JIAB Cc1cc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(=O)(=O)c2ccc(Cl)nc2)no1 12781910 NQXGTTZIIHYNRI-UHFFFAOYSA-N 496.976 4.133 0 40 JIAB CCOc1c(OC)cccc1[C@@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12879371 CIDBBEOMGJZMEM-LGGPFLRQSA-N 499.567 4.400 0 40 JIAB biogenic CCOc1cc2ccccc2cc1C(=O)NC[C@H](c1ccc(OC)c(OC)c1)N1CCOCC1 12924015 VKLOBFCLNVKMJA-HSZRJFAPSA-N 464.562 4.059 0 40 JIAB O=C(O)c1cc(S(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)ccc1Br 12975495 WOIULIXJDWDSCY-HNNXBMFYSA-N 467.366 4.283 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O)Nc1ccc2c(c1)OCCCO2 13014676 QWVLEYUGPLRVTI-UHFFFAOYSA-N 451.479 4.064 0 40 JIAB O=C(COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccc(N2CCOCC2)cc1 13097019 TXAHBSVXZWAFNZ-ISVJADKWSA-N 491.426 4.129 0 40 JIAB Cc1ccc(C)c(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)c1 13129335 XPLRYLLFYBPAGZ-UHFFFAOYSA-N 471.962 4.475 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CNC(=O)c2cccs2)c1 13506247 VMYQQYTYCLPQRX-XMMPIXPASA-N 485.650 4.161 0 40 JIAB O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2N1 13552803 IVCUQLZOMKYXHE-FQEVSTJZSA-N 466.900 4.197 0 40 JIAB CCCCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(N4CCCC4=O)cc3)CC2)cc1 13608233 UZESEFJFYRMIAD-UHFFFAOYSA-N 483.634 4.195 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCCC2)c2cc(C)ccc2C)cc1 13668323 AJKHVYZZTVVIJG-UHFFFAOYSA-N 471.667 4.189 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)NCCc3c[nH]c4ccc(C)cc34)cn(C3CC3)c12 13729719 OYWDDNZVZLLDRM-UHFFFAOYSA-N 451.473 4.385 0 40 JIAB Cc1cc(/C=C/C(=O)OCC(=O)NC(=O)NCCC2=CCCCC2)c(C)n1Cc1ccco1 14013623 SYIRXXDYLHQZGA-ZHACJKMWSA-N 453.539 4.019 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(=O)(=O)/C=C/c2ccccc2)c1 14112704 SPEDXEDKWKLKBQ-FOCLMDBBSA-N 466.559 4.145 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)NCCc1ccccc1 15783464 AYIRGPXIIQKMGO-QHCPKHFHSA-N 454.555 4.110 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1nnc([C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)o1 15996630 OPZXUEIGPNYNBQ-LJQANCHMSA-N 457.552 4.160 0 40 JIAB COc1cccc(-c2nc(COC(=O)CCN3C(=O)[C@@H](C)Oc4ccccc43)cs2)c1OC 16193727 BFTWGDUTRZSSEO-OAHLLOKOSA-N 468.531 4.075 0 40 JIAB COc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 16248158 PKCPRAMHJGCUCS-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB O=C(COc1ccc(Br)cc1)NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O 16428770 PTDDOFGBSBFHRY-UHFFFAOYSA-N 478.151 4.346 0 40 JIAB C[C@@H]1COC[C@@H](C)N1c1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2cccs2)n1 16609693 BRNXVBOZYQMZJN-ZIAGYGMSSA-N 453.959 4.115 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 16840981 IMOZZXQLVZWLQC-UHFFFAOYSA-N 474.542 4.244 0 40 JIAB COc1cn(CC(=O)Nc2c(C)cc(C)cc2C)c(CSc2nc(C)cc(C)n2)cc1=O 16994142 CFQZWCPVTIMRDF-UHFFFAOYSA-N 452.580 4.120 0 40 JIAB CCCC1(CCC)NC(=O)N(CC(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 18157295 LXPQBLBZWUPMCB-UHFFFAOYSA-N 473.577 4.046 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(Cc3ccccc3F)C3CC3)c2)cc1 18213858 UHLKLMVGWPVDDF-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1Cl 20006593 BRUUWIOISPGWKA-ZEQRLZLVSA-N 499.032 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1C 20009231 DYIYHTAEORQCPW-JWQCQUIFSA-N 478.614 4.087 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(SC)cc2)c(C)c1 20022732 VOPAXHZLEGQRLA-KRWDZBQOSA-N 450.626 4.004 0 40 JIAB COc1ccc(CNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 20460345 CKZXJNBMTHLTQL-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB COc1ccc(C(=O)Nc2ccnn2Cc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)NC(C)C 21467578 IUQIXHNQDMTHRU-UHFFFAOYSA-N 484.622 4.177 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)NCc4ccc(F)cc4)c4nc(C)ccc4c3=O)n2)cc1 21655348 MIKAJTNLFUGQEG-UHFFFAOYSA-N 483.503 4.186 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)C1CCN(C(=O)c2ccc(F)cc2F)CC1 22088749 WATLWUYAVLERSH-UHFFFAOYSA-N 450.489 4.130 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)cc2)c2ccccc2)cc1 22508589 ZGDGBBXEUSAXPV-LJQANCHMSA-N 468.575 4.167 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)cc2)cc1 24751251 XASXBXIGDPVKLP-SFHVURJKSA-N 499.614 4.048 0 40 JIAB Cc1cccc(-c2nc(CC(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cs2)c1 25609136 QDKZGUPBTLQRME-UHFFFAOYSA-N 465.604 4.117 0 40 JIAB CCc1ccc2c(COC(=O)[C@@H]3CC(=O)N(c4cc(Cl)c(OC)cc4OC)C3)cc(=O)oc2c1 32954526 ULJLDFHGWDNXCB-OAHLLOKOSA-N 485.920 4.122 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc1 33068100 OEOKMMQVMRNREZ-UHFFFAOYSA-N 472.501 4.321 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)N3CCCC3)c12 39556618 JOZGZADUZIOVIQ-KQWNVCNZSA-N 472.614 4.431 0 40 JIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 39977875 DDVIOMBTNLIOTB-UHFFFAOYSA-N 494.292 4.256 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)c1C 41158011 XYUZQHYVCCCUKL-GOSISDBHSA-N 466.559 4.297 0 40 JIAB CC(=O)N[C@H]1[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1OCc1ccccc1 44699098 LMMOQGCMJGSYAM-JWTUPCLRSA-N 489.568 4.132 0 40 JIAB in-vitro CSc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c1 57491514 QXDMXMCFPRLYHC-UHFFFAOYSA-N 457.964 4.228 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 59475271 PUNBSOCERMGJGG-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(C)cc4)nc23)cc1 65305088 JEGUJBBQZWZSRO-UHFFFAOYSA-N 466.497 4.050 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)Nc1ccc2c(c1)OCO2 67207696 FPWIGWMPYYARLQ-UHFFFAOYSA-N 485.269 4.474 0 40 JIAB Cc1nc(-c2ccccc2)cc2nn(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(=O)n12 67226656 HWOJUGQWOCAOII-UHFFFAOYSA-N 461.831 4.177 0 40 JIAB Cc1noc(C)c1COc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)cc1 72404068 KBOOWCIASRRMOE-KRWDZBQOSA-N 470.493 4.154 0 40 JIAB COCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(NC(C)=O)ccc21 100873073 CNZZMTYXICOLJS-SGEDCAFJSA-N 473.554 4.280 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 101164435 AWJKOIKYMRNNEJ-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC 103373211 VNKCHUMFJCPYPJ-RMXYQJDTSA-N 468.594 4.328 0 40 JIAB biogenic,in-vitro COc1ccc([C@@H](CC(C)C)NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 216290772 RIDQHKYKYUQJCK-IIBYNOLFSA-N 453.004 4.407 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222487807 SQVHEPZGFMUUSA-XMMPIXPASA-N 493.003 4.430 0 40 JIAB CC(C)Oc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 222663140 ZKNDZSAVIRILMB-UHFFFAOYSA-N 452.945 4.032 0 40 JIAB CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc2c(c1)CCCC2 223070371 WEBDJPVIXTUNMH-HSZRJFAPSA-N 456.608 4.240 0 40 JIAB COc1ccccc1OC[C@@H](C)NC(=O)c1ccc(CN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 223247949 DUNOKKDTFIYHPZ-OAQYLSRUSA-N 496.629 4.476 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1 223421205 SUXWDFLMDOXVQX-SANMLTNESA-N 462.571 4.278 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)c1 223948590 VQRHFOIHTKOTJS-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 224056856 RBIJFXHWLQSHBA-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCCOc2ccccc2Cl)cc1 224062178 OMHULEUBLAVGCU-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224131414 CQNLGMSJBQURHT-UHFFFAOYSA-N 499.338 4.282 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1 224151083 FDSRHWQQYDBDMA-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224313968 MNNBOCUPXNOBBM-QHCPKHFHSA-N 460.640 4.341 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)s1 224476414 XBOWYZGMTNVDLS-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)c1 224828505 KPFQOZUAIFONJJ-BJKOFHAPSA-N 457.559 4.462 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225403680 CBDGGDDUNQHIKL-UXHICEINSA-N 456.583 4.195 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 225522187 HGLIHQABJMNFBW-NZQKXSOJSA-N 452.595 4.421 0 40 JIAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NC2CCCC2)n1 226007051 LOFGBNHWOWADMV-UHFFFAOYSA-N 450.534 4.051 0 40 JIAB Cc1ccc(C(=O)N2CCC(COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)CC2)cc1 257312082 UMKYJOINZWOLDO-UHFFFAOYSA-N 498.067 4.422 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408534744 ULINFHISLNBFKA-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408560510 DAFXNGIXRBDGDQ-UHFFFAOYSA-N 462.930 4.284 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl 408587003 AUJPMMFMXKDGJQ-UHFFFAOYSA-N 473.378 4.240 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 408591389 LWFJYGQASUYMML-OAQYLSRUSA-N 491.053 4.231 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C)c3C)C2)cc1Cl 408618963 HEASVFXMWXSIQW-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Br)cc2C)cc1 408647065 RKGVXNZLAQQDGE-UHFFFAOYSA-N 463.328 4.057 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2C)cc1 408654995 CGWBJANGQKFNJU-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660104 LGWQFXIOXVBXCJ-ILWGZMRPSA-N 474.557 4.250 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408671252 TXILPXBYLXDDLX-YSZBQJHXSA-N 490.556 4.032 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccccc1N1C(=O)c2ccc(C(=O)O)cc2C1=O 408672948 PMYFYIGJMUFQPJ-UHFFFAOYSA-N 450.834 4.100 0 40 JIAB CCOc1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2CC(=O)OC)c(C)cc1OC 409062324 RTCLGYYASJLTEX-WQRHYEAKSA-N 474.966 4.203 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NC[C@H]3CCCO3)c12 409130851 VDWLOLNMGLSOOD-WVGJEZMVSA-N 469.607 4.191 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cccc(Cl)c2C)c1=S 409172659 FEYOETFBYRNUGX-UHFFFAOYSA-N 457.987 4.273 0 40 JIAB COc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCc1ccc(Cl)cc1Cl 409206324 ULZIZJCDXXDZTD-UHFFFAOYSA-N 453.391 4.454 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)c1OCC(=O)Nc1ccccc1 409233443 SFVHOKJMQUAZAJ-PXLXIMEGSA-N 471.513 4.114 0 40 JIAB CC(C)OCCCNC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1 409270383 FDYIFKNXLQCEJC-UHFFFAOYSA-N 492.947 4.485 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409341000 CZRZXVRMESMXDS-HNNXBMFYSA-N 480.619 4.438 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)CC[C@H]3CCCO3)Cc3ccccc31)N2Cc1cccnc1 2037942957 RSWNCVLGKKXJPJ-KWXIBIRDSA-N 490.648 4.159 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-[n+]2ccc(-c3ccncc3)cc2)cc1 1088542 YEOQDZGXMSVBON-UHFFFAOYSA-N 454.535 4.078 0 40 JIAB Cc1ccccc1C(=O)N[C@H](NC(=S)Nc1ccc(Cl)cn1)C(Cl)(Cl)Cl 1446593 FDLADPRBNUBLGR-CQSZACIVSA-N 452.194 4.456 0 40 JIAB O=C(Nc1ccc(C(=O)Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1)c1ccccc1 1669824 JWCMUESZVPLKEQ-UHFFFAOYSA-N 462.483 4.297 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1 2208333 JFYUEXFKRCYNCC-UHFFFAOYSA-N 451.483 4.272 0 40 JIAB COc1ccc(-n2nnnc2S[C@@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 3405772 QPIJLVONCSDZDG-JOCHJYFZSA-N 459.531 4.346 0 40 JIAB C[C@H](OC(=O)c1ccc(Cl)s1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3410517 QWHCHAQJJQUFHJ-NSHDSACASA-N 462.877 4.441 0 40 JIAB Cc1ccc2c(COC(=O)c3ccccc3S(=O)(=O)N(C)c3ccccc3)cc(=O)oc2c1 3439654 ZHTFCBCKEBENDX-UHFFFAOYSA-N 463.511 4.284 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NCc2ccco2)c(Cl)cc1Cl 3477622 BGZWPBCCMJZSDM-UHFFFAOYSA-N 469.346 4.004 0 40 JIAB COc1ccc(CCN(C)C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)cc1OC 3491004 OVCIYXKTBOIFLJ-UHFFFAOYSA-N 450.322 4.034 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@@H]3C)nnc12 3530632 XRIPIPIVMMKLQD-SFHVURJKSA-N 461.591 4.143 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1 4012944 OVBZUGSIIUZNMM-HSZRJFAPSA-N 475.932 4.049 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1Cl 4109759 MEELDVOOQZHZNS-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB COc1ccc(CN2CC(=O)N3C[C@@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8788886 UUPHGWRYENLFCH-JHOBJCJYSA-N 495.579 4.417 0 40 JIAB biogenic Cc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@@H]3SC2(C)C)cc1 8791824 UUJQROBTMIJLHN-VRUMLPLGSA-N 479.646 4.191 0 40 JIAB biogenic O=C1N=C(O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1c1ccccc1 8970143 KECCLAZXDVQWSB-WNCULLNHSA-N 452.514 4.048 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(C3CC3)c12 8993281 DLVUXXYAJSTSAR-UHFFFAOYSA-N 473.907 4.239 0 40 JIAB CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc3ccccc3nc2Cl)c1 9174290 ZKLDEACNLHYVCV-UHFFFAOYSA-N 455.319 4.081 0 40 JIAB O=C(Nc1nc(-c2cccnc2)cs1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9222166 CCSBYKBBTOBDJU-UHFFFAOYSA-N 482.631 4.123 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1cccs1 9314043 YNERMZKFKPWVQA-INIZCTEOSA-N 455.319 4.083 0 40 JIAB O=C(c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1)N1CCc2sccc2[C@H]1c1cccs1 9335995 MWZHOQJBOLUFCV-VGSWGCGISA-N 488.656 4.055 0 40 JIAB CCOC(=O)[C@@H]1CCCN(C(=O)COc2ccc3c(=O)c(Oc4ccc(Cl)cc4)coc3c2)C1 9373510 GQEBNPHOQFOURU-MRXNPFEDSA-N 485.920 4.419 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc12 9412326 YDNJDMBLMZELQT-UHFFFAOYSA-N 468.579 4.282 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 9414122 LFCDJALJSHPLJP-UHFFFAOYSA-N 454.592 4.219 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H](c2ccco2)N2CCCC2)c1 9462965 MKPIPQFKSRMULY-QFIPXVFZSA-N 488.009 4.325 0 40 JIAB C[C@@H](c1nnc(SCc2cc(=O)n3ccsc3n2)n1-c1ccc(F)cc1)N1CCCCC1 9469365 LQIAAHWEXATSGZ-HNNXBMFYSA-N 470.599 4.315 0 40 JIAB C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)NCCC1=CCCCC1 9482128 QBBWMNIEWZQUJA-KRWDZBQOSA-N 477.652 4.490 0 40 JIAB Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9541957 AYHMRLPVDMTQED-UHFFFAOYSA-N 493.902 4.452 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)s2)cc1 9547012 VMMDMPXMTPSKSB-IBGZPJMESA-N 498.630 4.386 0 40 JIAB O=C(Nc1cc(Cl)ccc1N1CCOCC1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 9587115 MCLLQVIEZSXAFR-KRWDZBQOSA-N 462.377 4.321 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H](C)O)c(SCCOc3cc(Cl)ccc3Cl)nc2c1 9588745 YCUFCCOIRNGSOI-LBPRGKRZSA-N 483.373 4.042 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9603604 ARPVTOKQEWIMPQ-AWEZNQCLSA-N 493.614 4.355 0 40 JIAB CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 9639556 UWFMJZPSTMTLBP-UHFFFAOYSA-N 473.602 4.440 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nc2c(oc3ccccc32)c1=O 9751605 SDYCUHNQDOFCNG-UHFFFAOYSA-N 465.531 4.460 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)Nc1ccc(Cl)cc1Cl 9788114 PAIGAYMGAWVZCT-SECBINFHSA-N 452.262 4.174 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 9870074 APPWVTXJKDYXRN-UHFFFAOYSA-N 469.651 4.053 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(Cc2ccccc2)o1)c1ccc2c(c1)OCCCO2 10025054 VRCOQQKHXJBBRT-HSZRJFAPSA-N 453.564 4.427 0 40 JIAB C[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10276382 KPWYNNWSIUCJGC-KRWDZBQOSA-N 460.596 4.136 0 40 JIAB CC(C)CN(C(=O)c1cc(-c2cccs2)nc2c1cnn2C(C)C)[C@@H]1CCS(=O)(=O)C1 11220502 QISFYKRLFIAPKU-MRXNPFEDSA-N 460.625 4.026 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cc2c(s1)-c1ccccc1CC2 11919085 OSPBQHGDKMYJPL-INIZCTEOSA-N 459.571 4.350 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)Nc2ccc(Br)cc2F)c1 12608823 GPBMHOQMPTXWSP-UHFFFAOYSA-N 484.391 4.081 0 40 JIAB C[C@@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)NC(c1ccccc1)c1ccccc1 12633572 YXFLGVXVIDFVNC-OFNKIYASSA-N 457.574 4.302 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2nc3cc(Cl)ccc3s2)CC1 12757917 SVFQHMKAFAUYSQ-UHFFFAOYSA-N 489.066 4.442 0 40 JIAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)c1cccc(-n2cnnn2)c1 12770783 SLOCPZWWJZXVPQ-UHFFFAOYSA-N 483.963 4.500 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(c2nc3ccccc3s2)CC1 12790592 RZBXKODVTWQDRZ-IBGZPJMESA-N 463.650 4.067 0 40 JIAB COCCN(CCOC)C(=O)c1cc(-c2cccs2)nc2c1c(C)nn2-c1ccccc1 12793564 HEGFHUBHMYJDHA-UHFFFAOYSA-N 450.564 4.192 0 40 JIAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nc2ccccc2c1=O 12794642 MFDKGNCEEFDKNC-UHFFFAOYSA-N 485.569 4.410 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 13085651 GTHUVNOCCOEEAN-ROUUACIJSA-N 482.654 4.015 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c2ccccc12)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 13120240 PHCMDOPWHQVHQD-HXUWFJFHSA-N 481.643 4.347 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506415 XTMOXIUYXHSJNJ-DEOSSOPVSA-N 479.602 4.290 0 40 JIAB Cn1ccnc1[C@H](NC(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(F)cc1 14405862 JGRRADUHJPFNDY-IEBWSBKVSA-N 478.471 4.287 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc23)cc1 15390591 FYCIDKAYTVCASA-HDICACEKSA-N 479.602 4.211 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16012389 WOJQGWYAOPQPQU-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl 16790904 CNUCKIVEUUBDLN-QXPKXGMISA-N 472.781 4.197 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1 18091057 HZMSDVWXZCDTAM-KDURUIRLSA-N 486.634 4.274 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1cccc(I)c1)CC2 18232750 URTMYRJOFFPDLY-UHFFFAOYSA-N 451.304 4.287 0 40 JIAB COc1cc(/C=C/C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)ccc1OC(F)F 18948160 WAHZXQQACOGDRY-VQHVLOKHSA-N 472.444 4.167 0 40 JIAB C[C@H](NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1 18972389 GIWFDOMZRCNTGV-INIZCTEOSA-N 468.937 4.359 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)N4CCCN4[C@]3(c3ccccc3)C2=O)cc1 19171237 ZGUXVWXGNUPKJY-QQNWGBJXSA-N 453.542 4.148 0 40 JIAB CCOc1cccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 19882105 STRJLJDYADKPNI-HSZRJFAPSA-N 482.964 4.113 0 40 JIAB CC(C)c1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)c2ccccc2)cc1 20060850 QRFSCCIVDVMOSN-UHFFFAOYSA-N 495.620 4.493 0 40 JIAB Cc1cc(=O)n2nc(CSc3nc4sc(C)c(C)c4c(=O)n3C3CCCC3)sc2n1 25714250 PPBQODYCAXVJJY-UHFFFAOYSA-N 459.622 4.255 0 40 JIAB O=C(c1cc(F)ccc1Br)N1CCN(Cc2csc(-c3ccco3)n2)CC1 29230795 FRUWPQYWVHLKAD-UHFFFAOYSA-N 450.333 4.263 0 40 JIAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)Nc1cccc(Cl)c1 32615510 FOGUJMLZQAWEME-UHFFFAOYSA-N 455.927 4.005 0 40 JIAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1 32991036 ZVOGEKIINGTYRE-QFIPXVFZSA-N 472.570 4.450 0 40 JIAB COc1ccc(NC(=O)CSc2nccnc2N2CCN(c3cc(C)ccc3C)CC2)c(OC)c1 33292838 IZHUZYTVZIPQQU-UHFFFAOYSA-N 493.633 4.168 0 40 JIAB O=C(NCc1ccccc1F)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302388 AXMSMZOZVSVFQL-UHFFFAOYSA-N 494.567 4.317 0 40 JIAB CSc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccc(C)cc5)c(=O)[nH]c4c3)n2)cc1 38653768 CWLLZZFLXNJCSF-UHFFFAOYSA-N 456.527 4.485 0 40 JIAB CN(C[C@@H](O)CN1CCCC1=O)c1nc(-c2ccccc2)nc2scc(-c3ccccc3)c12 40158235 CXHJRQWRTGZLEJ-HXUWFJFHSA-N 458.587 4.445 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1OCC 44904818 HIIQPTQVQVIWCX-LJQANCHMSA-N 474.623 4.291 0 40 JIAB CCOc1ccc(-n2ccn3c(S[C@H](CC)C(=O)Nc4cc(F)ccc4F)nnc3c2=O)cc1 46047927 MKZVUZVNRNUVDI-LJQANCHMSA-N 485.516 4.067 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c(C)c1 57427900 ZPVQHJAKPIQFIQ-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(C)ccc3C)n(Cc3ccccc3OC)c(=O)c21 64817275 OFAUJBWWCHRXKO-UHFFFAOYSA-N 491.617 4.326 0 40 JIAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)cc1Cl 71327225 UECILCLGBCYKIN-UHFFFAOYSA-N 468.728 4.446 0 40 JIAB O=C(O)CC12C[C@H]3C[C@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 101316006 JQRXHQDSRHDJNG-WXNNJLFXSA-N 457.914 4.139 0 40 JIAB Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c3ccc(Cl)c4C)[C@@H]2C1=O 101343398 IOWYQQPKKPAEHG-OETAKHSWSA-N 470.356 4.041 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102731596 HGXSYGKIRWSKDW-XPWALMASSA-N 464.905 4.414 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1 102736594 CADHDHHYHAECGR-DNVJHFABSA-N 464.905 4.408 0 40 JIAB CCOC(=O)C1=C(C)NC(SCC(=O)Nc2ccccc2Cl)=N[C@@H]1c1ccc2c(c1)OCO2 103828855 UBQRXCKUVYPYLO-OAQYLSRUSA-N 487.965 4.278 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Cl)c1 107965459 TVMGXVBMIHHXIO-UHFFFAOYSA-N 451.759 4.351 0 40 JIAB C[C@H](NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 222674798 MJOGUJSXXAOIFK-RBUKOAKNSA-N 496.585 4.282 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)s1)c1ccccc1 223193657 SAMLFPKCHXETPR-UHFFFAOYSA-N 473.761 4.007 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223597923 PZUALCAJSISMPN-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cc(C)ccc1C)S(C)(=O)=O 223632580 UDZNCVMAMSWSQW-HSZRJFAPSA-N 454.592 4.196 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 224034423 ZMRLGPRXKMQYEE-OAHLLOKOSA-N 492.947 4.325 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Oc2cccc3c2CCCC3)cc1S(=O)(=O)N1CCCCC1 224100239 OHOXYOQSXGNVDB-SFHVURJKSA-N 472.607 4.155 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224290068 ZRSMUKKBHVTSJK-OAQYLSRUSA-N 463.965 4.397 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1 224706402 DUMNGDGITFFBIX-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)c(C(F)(F)F)c1 224791696 YLODJQJNNFKNES-UHFFFAOYSA-N 480.911 4.403 0 40 JIAB CC[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224796028 NEUREBZZFIKJCL-QFIPXVFZSA-N 498.476 4.450 0 40 JIAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 225519280 AXMKHVYOQGXCTK-UHFFFAOYSA-N 463.625 4.334 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225584312 OBGJKAUXONJMEW-UHFFFAOYSA-N 461.965 4.096 0 40 JIAB COc1ccc(OC)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 225987688 WIKJJESEFPNDSY-UHFFFAOYSA-N 474.966 4.364 0 40 JIAB COc1cc2oc(=O)cc(-c3ccccc3)c2cc1CCC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2 253401468 FQGAEABSBWGFQU-DENIHFKCSA-N 496.563 4.209 0 40 JIAB O=C(N1CCOC[C@H](Cc2ccc3ccncc3c2)C1)C1(Cc2ccc(F)cc2)CCOCC1 257267770 MIRWAYGSGAHMFA-HSZRJFAPSA-N 462.565 4.431 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccccc1OCC(=O)O 257287169 POUMMJMOTBFWPN-BJZLELLRSA-N 462.590 4.125 0 40 JIAB Cc1ccccc1CC(=O)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257296948 RFDGVUJNOILIIQ-UHFFFAOYSA-N 485.024 4.128 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccnc(-c5cncnc5)c4)C3)n2)cc1 257335951 YMNHTPDSLBCRKM-LJQANCHMSA-N 468.517 4.068 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260836965 CCJVMEUVVNYROY-CXAGYDPISA-N 459.395 4.424 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408673939 YAJKNSOMZPQUAZ-HUVFLSCGSA-N 486.568 4.226 0 40 JIAB COc1cc(C2=N/C(=C/c3ccccc3OC(=O)c3ccccc3)C(=O)O2)cc(OC)c1OC 408842886 KHAAMHYCKATNND-CPNJWEJPSA-N 459.454 4.276 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1ccccc1C 409341215 AFTBLSFDAFJINR-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB CC(C)CCN1CCOCCOc2ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc2Cc2cccc(c2)C1 643579595 BLTMGYFDSCJORJ-MHZLTWQESA-N 496.648 4.374 0 40 JIAB CCO[C@@H]1C[C@](CO)(NC(=O)c2cc(-c3ccccc3Cl)n(-c3ccccc3)n2)C1(C)C 1634209866 BLWOPTIGNTYVLN-RCZVLFRGSA-N 453.970 4.489 0 40 JIAB CCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CCN(C)CC3)cc2)[C@@H]1c1ccccc1Cl 2037850109 XNPULVCTCVCCAT-QPPBQGQZSA-N 455.002 4.030 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)c1OC 2152404 QEVQWBWRVGQWPH-WNCULLNHSA-N 481.552 4.070 0 40 JIAB biogenic COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2398850 WFALGJSNNQEEKQ-ZEQRLZLVSA-N 454.461 4.417 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)C)cc3)c(O)n2)c1 2693099 CDLDZCRAPKOKFV-UHFFFAOYSA-N 471.604 4.486 0 40 JIAB O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCCCC2)c1 3234385 QFVWQVZLTLGZMF-UHFFFAOYSA-N 496.658 4.128 0 40 JIAB COc1ccccc1-n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2ccccc2c1=O 3544791 NTDSJIDSHCUBAN-KRWDZBQOSA-N 457.555 4.464 0 40 JIAB CCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1 3649063 MJWHEPYCVGSWMY-KQWNVCNZSA-N 493.585 4.259 0 40 JIAB CCc1ccc([C@H](C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1 8829181 BJMRTYUUYBCDRP-AREMUKBSSA-N 480.630 4.394 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1 8904514 ODRDQNBQNUHWRB-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB CCN1C(=O)c2cc(NS(=O)(=O)c3ccc(OC)cc3OC)ccc2Oc2ccccc21 8961135 OLJINOMYAGZEHT-UHFFFAOYSA-N 454.504 4.277 0 40 JIAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H]3C=Cc4cc(F)ccc4N3[C@H](C(=O)c3ccccc3Cl)[C@@H]2C1=O 8991647 BZLWMYVSAZFXPX-IVMAHBHQSA-N 452.913 4.346 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3OC)CC2=O)cc1 9234639 KKFKFDHFFLBBEQ-FQEVSTJZSA-N 487.556 4.016 0 40 JIAB CC(C)(C)NC(=O)NC(=O)COC(=O)CSc1ccc2c3c(cccc13)C(=O)c1ccccc1-2 9283771 QNAWUUGNWREZRP-UHFFFAOYSA-N 476.554 4.311 0 40 JIAB O=C(COC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1c(Cl)cccc1Cl 9284287 SVWDTCZIGXOMKU-UHFFFAOYSA-N 462.285 4.149 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cn3)n2C[C@@H]2CCCO2)cc1 9441410 WSSFWBJRWUDFGI-KDOFPFPSSA-N 473.986 4.300 0 40 JIAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 9481045 QRBZSJBFFQCOKS-MNOVXSKESA-N 455.565 4.212 0 40 JIAB COC(=O)C1CCN(C(=O)COC(=O)c2ccc(CSc3nc4ccccc4s3)cc2)CC1 9493705 WRLZPQPZOKZLDS-UHFFFAOYSA-N 484.599 4.157 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9670155 UBQPKKUEQZDVLV-UHFFFAOYSA-N 490.489 4.344 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)c(C)cc2s1 9708061 BDPJXRHTEFONRU-UHFFFAOYSA-N 488.679 4.152 0 40 JIAB C[C@@H](c1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC4)n1-c1ccc(F)cc1)N(C)C 9716496 XQVWWEFHOVXWIJ-LBPRGKRZSA-N 470.599 4.108 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3c(C)cc(C)cc3C)nc1=O)CCC2 9746427 AEWKPOGAYXUGFF-UHFFFAOYSA-N 456.656 4.120 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1 9781195 RHKKIXITAOXGPU-DENIHFKCSA-N 477.634 4.087 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1 9934009 YKNWDTWTRNGPKX-HSZRJFAPSA-N 458.518 4.237 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 10444395 XJTOLAIBKPXDFR-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 11614770 IOHMFDJLLRCKTJ-HSZRJFAPSA-N 480.561 4.014 0 40 JIAB O=C(Nc1cc(-c2ccco2)nn1-c1nc2c(c(=O)[nH]1)CCCC2)C12CC3CC(CC(C3)C1)C2 12010174 ISJXNBCTGQQSSK-UHFFFAOYSA-N 459.550 4.249 0 40 JIAB O=C(CCCNC(=O)N1CCc2c([nH]c3ccccc23)C1)Nc1cccc(Br)c1 12321520 GGTQKCWDBYOCEI-UHFFFAOYSA-N 455.356 4.417 0 40 JIAB biogenic CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)C[C@H](C)c2ccccc2)CC1 12527030 JXBLPJGBROKOIX-QFIPXVFZSA-N 498.693 4.135 0 40 JIAB CCCNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)c2ccccc2O1 12540624 HOTDLHYYGPKSBI-RUZDIDTESA-N 454.530 4.268 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1C 12637603 CVPIEDFERHVJLZ-VWLOTQADSA-N 456.594 4.195 0 40 JIAB C[C@H](Sc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12778540 OBRHDIRDMADSHJ-AWEZNQCLSA-N 469.426 4.353 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)OCCO2 12782302 LIDMZYAVOIDMBH-AWEZNQCLSA-N 499.416 4.043 0 40 JIAB COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(Br)c(C)c4)CC3=O)c2c1 12863306 DQSWFLROVCFCAE-MRXNPFEDSA-N 470.367 4.277 0 40 JIAB COCCc1ccc(-c2csc(NC(=O)Cn3cnc4sc(C)c(C)c4c3=O)n2)cc1 12986526 HEEWKUUXMLVITF-UHFFFAOYSA-N 454.577 4.026 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C)c1ccc2c(c1)OCCCO2 14185113 QJXHINCYASHQOD-QFIPXVFZSA-N 470.570 4.388 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)cc1 14359670 QWFBUMWUQLULKM-CLJLJLNGSA-N 498.583 4.493 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O 15225726 JYYONJGTULIMAC-LICLKQGHSA-N 463.353 4.456 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1cccc2ccccc12 16682393 SDXJPDCKLNZMNL-GVMLUORFSA-N 493.588 4.433 0 40 JIAB O=c1/c(=C\c2ccc(-c3ccccc3Cl)o2)sc2nc([C@@H]3COc4ccccc4O3)nn12 16734188 ZVULNPVNRGWSLX-ATASCALFSA-N 463.902 4.125 0 40 JIAB CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)nc1 16843923 USVQPFDRRVJXNP-UHFFFAOYSA-N 461.337 4.328 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cccc(C)c3)CC2=O)cc1 16903220 ZRWCLBPGWHJOKF-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB O=C(NCc1c(-c2ccccc2)nc2n1CCS2)c1ccc(I)cc1 17191484 KIXAFAYLPAOASK-UHFFFAOYSA-N 461.328 4.190 0 40 JIAB Cc1cccc(CSCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 19869039 PUDFZEXUPHMSRR-UHFFFAOYSA-N 470.591 4.359 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1 19931076 JIHDWRBBHOTLJF-HTAPYJJXSA-N 487.419 4.216 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 21714382 SQBZSSDYMVIRLO-QFIPXVFZSA-N 470.978 4.411 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)Cc1nnc2n(C)c(=O)c3ccccc3n12 22971519 UQSKXZKESKSUSZ-UHFFFAOYSA-N 453.546 4.182 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(-n3c(C)nc4ccccc4c3=O)cc2)N2CCCC2)cc1 23487119 XTSMAHWXWUBXJC-HHHXNRCGSA-N 482.584 4.270 0 40 JIAB COc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)ccc1O 27095294 VMJYKSHBTWMPEM-GVMLUORFSA-N 484.552 4.172 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN(C)[C@H](C)c2ccc(-n3cncn3)cc2)cs1 27365255 AZVZJMMPBCCRIU-QGZVFWFLSA-N 458.591 4.281 0 40 JIAB Cn1cnnc1-c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 31808275 JBLUGCYFWJRJJL-OAQYLSRUSA-N 470.558 4.005 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(OC)c(Br)c(OC)c2)sc(C(C)=O)c1C 32876223 PSYSECQASFFHQS-UHFFFAOYSA-N 470.341 4.468 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2cccs2)c1)NCc1ccc(F)cc1 33264965 WFQIOBIPEQKFSF-UHFFFAOYSA-N 480.590 4.411 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325651 YJWCHCLIHZOIBG-HSZRJFAPSA-N 478.618 4.461 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)NCc2ccccc2)n1C 33530624 HAMFSSXMGZHWAF-FQEVSTJZSA-N 486.041 4.394 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2nccs2)n1C 33664544 HGWCJLJVMMWJOY-OAHLLOKOSA-N 499.449 4.436 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 34829224 WUCPOBHKFUNSMJ-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)COc2ccc(Cl)cc2C)CC1 34863479 YMJUQYILZWWAJR-UHFFFAOYSA-N 450.366 4.378 0 40 JIAB CCCC[C@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 36055848 NNYGXAAMUGIMTC-KHVXQDHOSA-N 453.579 4.373 0 40 JIAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(Cc2c(F)cccc2Cl)c2ccccc12 39556828 YNVYPLIQLPWJKN-JMIUGGIZSA-N 471.941 4.055 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)cc1 40478443 DCUXSYXSBBUNJS-UHFFFAOYSA-N 467.447 4.177 0 40 JIAB COc1cc(CNCc2cc(C)on2)ccc1OCC(=O)Nc1ccc(Br)cc1 48278659 DJIJXLQJRPBXML-UHFFFAOYSA-N 460.328 4.061 0 40 JIAB COC(=O)c1[nH]c2cccc(C)c2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 61943426 ZCEUYSMZISHJNH-UHFFFAOYSA-N 474.483 4.042 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1 68822576 XMMUKWIXHKOORG-IBGZPJMESA-N 496.656 4.465 0 40 JIAB COCCCn1c(S[C@@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OC)ccc2c1=O 68883875 ZMHBFXNBAHITDZ-ZCZKMIILSA-N 498.645 4.486 0 40 JIAB COc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N(C)Cc3ccc(C)cc3)nnc12 89632257 XWJFLHHUXIHBOV-UHFFFAOYSA-N 499.596 4.101 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCc1nc(-c3ccc(Cl)cc3)cs1)C=C2 96231435 XGIKKHMDKHLHJO-UHFFFAOYSA-N 498.004 4.195 0 40 JIAB O=C(N/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccco1 100849196 BBIPBBIFDUJWFY-FNPLVTCOSA-N 498.366 4.165 0 40 JIAB CCOc1ccc(-c2nc(CN3N=N[C@H]4C(=O)N(c5cc(C)cc(C)c5)C(=O)[C@@H]43)c(C)o2)cc1 101110801 MVRHZBKTUJRLPH-FGZHOGPDSA-N 459.506 4.159 0 40 JIAB CC1(C)C[C@@H]2C[C@](C)(CN2C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)C1 102327921 UVIAGHQDSFHDQZ-ZHRRBRCNSA-N 466.673 4.345 0 40 JIAB COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102766925 XDQFJJPVPZJBNG-UODIDJSMSA-N 488.540 4.380 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(F)cc2)cc1 113937433 JBWUHEINGNCMJE-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB CSc1ccc(S(=O)(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1NC(=O)C(C)C 223016077 OORTXPZCMKYFRO-KRWDZBQOSA-N 461.653 4.123 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)cc1 223487986 RFRQFFRITPXYOV-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1 223760242 XWCUJPLBHSHTTC-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)cc1 223870185 MPDYPAHVFBEYAS-GOTSBHOMSA-N 456.527 4.453 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225380406 JCRCMGFZFXGSBR-XMMPIXPASA-N 456.583 4.196 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225586764 YIYSKCONELNHHT-UHFFFAOYSA-N 457.977 4.130 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)Cn2ccc(=O)c3ccc(Br)cc32)CC1 225741511 CVMMPPZKVZKEMC-UHFFFAOYSA-N 474.786 4.075 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)s1 225838602 VMDLTYOASSDXPO-UHFFFAOYSA-N 476.649 4.485 0 40 JIAB CC1CCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3cccnc3)n2)CC1 225940364 YVUHJKHMDHBCTJ-UHFFFAOYSA-N 459.623 4.115 0 40 JIAB C[C@@H](CCC(O)(Cl)Cl)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 253617355 USXNWTLURUZXKT-HKOJZATLSA-N 463.486 4.488 0 40 JIAB COc1ccc(F)cc1-c1ccc(C[C@]2(C(=O)NCCCCn3ccnc3)CCCO2)cc1 257235019 GWAUHWXLDIJBPE-SANMLTNESA-N 451.542 4.386 0 40 JIAB Cc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccccc3CN3CCOCC3)CC2)c1 257249209 JHHMBWMNPXKAOF-UHFFFAOYSA-N 472.589 4.429 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1)N1CCCCC1 257308097 TVJMXOIHWITMJO-VWLOTQADSA-N 492.588 4.217 0 40 JIAB COc1ccccc1[C@@H]1CN(C(=O)c2cccnc2Oc2ccc(C)nc2)C[C@]12CCCCC(=O)N2 257339168 ZALYDGMMGYYROI-NEKDWFFYSA-N 486.572 4.255 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1 260810822 KLVMQNPXTMMKCA-XMMPIXPASA-N 454.617 4.243 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)c2cccc(C)c2)cc1 408622897 WSQPESXBQLPXAR-UHFFFAOYSA-N 491.657 4.464 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(OCC)c(OCC(=O)OCC)cc2Br)C1=O 409221808 VFWMCCKKPZINIG-CXUHLZMHSA-N 472.357 4.236 0 40 JIAB CCOc1ccc(NC(SCc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409369362 BMCSXBKRILRHFN-UHFFFAOYSA-N 459.955 4.346 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)[C@@H]1COc2ccccc2O1 888223 YTWOOKVTYSQCEA-SVBPBHIXSA-N 486.568 4.361 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)Nc1cccc(C(F)(F)F)c1 894286 NJKSRTDKEYFIEM-MRXNPFEDSA-N 463.481 4.325 0 40 JIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1sc(C)c(C)c1C(=O)OC 906541 CNMPTEZXEWNBSI-UHFFFAOYSA-N 474.608 4.381 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc3c(C)cc4c(C)ccc(C)c4n23)cc1OC 929714 WEIRQPMGHMTHDT-UHFFFAOYSA-N 464.591 4.276 0 40 JIAB COc1cc2cc(CN(Cc3cccs3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2cc1OC 1373636 YLDNUJACYJNEST-UHFFFAOYSA-N 494.621 4.301 0 40 JIAB O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)c(O)c(Br)c2)N1 1814605 BQZNNKBCIMLNHM-LSDHHAIUSA-N 466.129 4.087 0 40 JIAB biogenic COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2 1897978 AFHTZALMMQUULM-GTWFGUSFSA-N 494.572 4.026 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)c1 2109963 LGKMZSAZHZXZTD-LSYYVWMOSA-N 465.553 4.104 0 40 JIAB biogenic COc1ccc(CCNC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1OC 2286072 CFDIUICEHQGVCL-UHFFFAOYSA-N 499.546 4.344 0 40 JIAB CC(=O)c1ccc(N([C@H](C)C(=O)NCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 3388580 JSPIBORTFJJTKV-LJQANCHMSA-N 450.560 4.098 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)sc(C(C)=O)c1C 3550366 REGHPEPCJSMNDW-UHFFFAOYSA-N 495.586 4.296 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)C1 4177361 PSMMEGQKLFWLCO-HOTGVXAUSA-N 489.663 4.035 0 40 JIAB COc1ccc2c(c1)c1c(c(=O)n(CCc3ccccc3)c(=O)n1Cc1cccc(F)c1)n2C 8591755 OHYIBSUZHZZCQN-UHFFFAOYSA-N 457.505 4.094 0 40 JIAB Cc1cccc2cc([C@@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c12 8941188 DWGLOWWKQDFFEM-IBGZPJMESA-N 482.334 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1 9068668 MNCHWDLYJUGSRF-NRFANRHFSA-N 497.598 4.284 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC(C)C)cc(OC)c1OC 9209604 NCFUWZDXZGEZOI-QFIPXVFZSA-N 467.518 4.179 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc(NS(C)(=O)=O)cc4)o3)cc2C1 9223803 CJBDFKOZOBWLMJ-LBPRGKRZSA-N 463.606 4.269 0 40 JIAB COc1ccccc1OCCSc1nnc([C@H](C)NC(=O)c2ccccc2Br)n1C 9289726 ABILTDWREUFACW-AWEZNQCLSA-N 491.411 4.248 0 40 JIAB CC[C@@H](Sc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328845 HPULGBHXCCSZLX-LJQANCHMSA-N 485.997 4.111 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9336927 DEQMZZBXVBEFFQ-HSZRJFAPSA-N 498.000 4.166 0 40 JIAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2cccnc2)cc1 9382893 DZYJUONLOHAQEB-UHFFFAOYSA-N 461.572 4.388 0 40 JIAB O=C(CCCn1c(=O)c2ccccc2n(Cc2ccccc2Cl)c1=O)NCc1ccc(F)cc1 9616189 YNZRCWFHOMVKLO-UHFFFAOYSA-N 479.939 4.101 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(Sc3ncnc4sccc34)o2)c1)N1CCCCC1 9618486 LWTBBLJSGVMTGF-UHFFFAOYSA-N 459.578 4.067 0 40 JIAB COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)c1 9632842 IKRQQUYSVFHEAY-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB O=C([C@H](Sc1nnc(-c2cccc(Br)c2)o1)c1ccccc1)N1CCOCC1 9666872 NXAZEVMSCQJQJQ-QGZVFWFLSA-N 460.353 4.191 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1C 9728322 RFISHOADCUQSRN-IBGZPJMESA-N 450.564 4.018 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(Cl)ccc21 9857219 PTCPKYXJBRQKKC-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 9908012 XGAGQPVJJXVWGB-OAHLLOKOSA-N 480.392 4.328 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccc(Br)cc3)o2)cc1 10475644 ZAUMXQDNEONJML-UHFFFAOYSA-N 476.352 4.330 0 40 JIAB CSc1nc2nc(C)c(CC(=O)NCc3ccc(-c4ccc(Br)cc4)o3)c(C)n2n1 11482746 JLGDQIUPYSXOQL-UHFFFAOYSA-N 486.395 4.344 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)no2)cc1 11915716 VEEPCQUECMWVDO-QGZVFWFLSA-N 481.574 4.452 0 40 JIAB CSCC[C@H](NC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1nc2ccccc2[nH]1 12534939 YFKDFXYOXYUXKM-KRWDZBQOSA-N 451.379 4.210 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21 12610238 GWZMBEKBNUHZDM-AVRDEDQJSA-N 478.618 4.096 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccncc2)nc1SCC(=O)NC1CCCC1 12641491 DFEHLGUCWDWJMH-UHFFFAOYSA-N 485.013 4.092 0 40 JIAB O=C(Nc1ccnn1Cc1cccs1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 12675522 AMXMLUNEQPHYGM-UHFFFAOYSA-N 480.615 4.186 0 40 JIAB COc1ccc(/C=C/C(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)cc1S(=O)(=O)N1CCCCC1 12854104 SUVVVZUIMMBQOZ-BPLPYTOXSA-N 474.545 4.072 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1 12899686 LGKBEUBTXQHOOS-UHFFFAOYSA-N 488.426 4.272 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCc3sccc3[C@H]2C2CC2)c1 12903636 OVMKNQWZVMQRDX-HSZRJFAPSA-N 461.653 4.035 0 40 JIAB Cc1ccc(Oc2ccccc2NC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 13022695 XWRZLORIDDVAJG-UHFFFAOYSA-N 482.558 4.256 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13679701 HPCCMFBWPYBGEJ-VWLOTQADSA-N 496.654 4.142 0 40 JIAB Cn1c(-c2cccnc2)nn(CN(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1=S 14255333 WKTKQNHMMFCZOB-UHFFFAOYSA-N 453.959 4.339 0 40 JIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 14604324 ZOPFAMKLFZIGTJ-UHFFFAOYSA-N 473.492 4.337 0 40 JIAB COc1ccc(-c2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cs2)cc1 15408119 YUNFVYHJUKVGOJ-UHFFFAOYSA-N 497.564 4.344 0 40 JIAB COc1cccc(CNC(=O)CSC2=Nc3ccccc3C3=N[C@@H](c4ccccc4)C(=O)N23)c1 15783504 RBVTWHGEFBFNGQ-QHCPKHFHSA-N 470.554 4.076 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15966827 UIOFVMOOOFQPAM-AWEZNQCLSA-N 471.406 4.280 0 40 JIAB CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)ccc1OCc1ccccc1 16752871 MGUDBHJSSGEJDM-RUZDIDTESA-N 471.509 4.308 0 40 JIAB CCCCn1nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2cc3cccc(C)c3nc21 17015221 VOGVEUGTADGYDX-UHFFFAOYSA-N 451.552 4.452 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1csc(-c2ccc(Cl)cc2)n1 17360661 UALRCGSOYJTUQF-UHFFFAOYSA-N 463.968 4.206 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 17777773 DUSXTIOBMSQWOZ-DSITVLBTSA-N 476.504 4.280 0 40 JIAB Cc1ccc2nc(N3CN(CCN4CCOCC4)CN(c4nc5ccc(C)cc5s4)C3)sc2c1 19890983 FTOPJPLDIVRABG-UHFFFAOYSA-N 494.690 4.356 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(C)c1 20008689 NHKJPKWIDUNHGW-HSZRJFAPSA-N 466.603 4.403 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)c(Cl)c1 20022923 MLPHOAJMIFOKIG-CYBMUJFWSA-N 489.819 4.047 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 20035929 FXJTWYJISRPRHD-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1ccc(C)c(N(CC(=O)N[C@H](c2ccccc2)c2ccccc2C)S(=O)(=O)N(C)C)c1 20489823 HVTUFZJNJSWSTC-AREMUKBSSA-N 465.619 4.130 0 40 JIAB O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 20528754 JWHLXQWQOGQFFD-UHFFFAOYSA-N 457.905 4.282 0 40 JIAB COc1ccc([C@@H]2CSCCN2C(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1 20715644 VTVLZQYHFRGOIF-IBGZPJMESA-N 459.951 4.328 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1C 22537138 BFTNXJPZKBLPJU-NRFANRHFSA-N 458.624 4.433 0 40 JIAB CCc1nc2sc([C@H](c3ccc(C(F)(F)F)cc3)N3CCC4(CC3)OCCO4)c(O)n2n1 22854111 OVAYRLWNHFWNST-INIZCTEOSA-N 468.501 4.006 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 22931754 VOYSAZNZKDRNJQ-UHFFFAOYSA-N 473.499 4.074 0 40 JIAB CCCCCn1nc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2c1=O 23955759 QXNFCAGLPIIVJE-UHFFFAOYSA-N 475.618 4.154 0 40 JIAB CN(C)[C@@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 24097190 LXWVFBUGNTWVTI-INIZCTEOSA-N 460.953 4.451 0 40 JIAB C[C@H](Sc1ncc(-c2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)N1CCC[C@@H](C(N)=O)C1 24162239 FMDNHGYNHWCAHV-FXAWDEMLSA-N 483.037 4.456 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC[C@@H](C(=O)N2CCN(CCc3ccccc3)CC2)C1 24622533 TVUNSIMLMFWRKU-RUZDIDTESA-N 455.602 4.079 0 40 JIAB Cn1c(=O)c(=O)n(C)c2cc(N3CCCCC3)c(NC(=O)c3sc4ccccc4c3Cl)cc21 28049093 OCHJHPZLECGXDN-UHFFFAOYSA-N 482.993 4.348 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccc(OC)cc1 30754430 UROMBPAUXDYMDK-DHLKQENFSA-N 480.586 4.227 0 40 JIAB Cc1ccc(CNC(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 32616078 IWAFVMDBPRCVRV-QFIPXVFZSA-N 488.613 4.313 0 40 JIAB COc1cc(/C=C2/C(=O)N(c3ccccc3OC)C(=O)N=C2O)ccc1OC(=O)c1ccco1 33668454 OJTNSJPCDXEWKN-NTCAYCPXSA-N 462.414 4.023 0 40 JIAB O=C(Nc1cccnc1)c1ccc(OCc2ccc(S(=O)(=O)N3CCCCCC3)o2)cc1 36358711 BCQZSGFNHYZMOA-UHFFFAOYSA-N 455.536 4.071 0 40 JIAB O=C(Nc1ccc(Cl)cn1)C1CCN(Cn2nc(N3CCCCC3)n(C3CC3)c2=S)CC1 40149226 OVXMHWQTLDAPLF-UHFFFAOYSA-N 476.050 4.096 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3cccc(OC)c3)nc12 40484443 GHJNSSPKDRTKTG-UHFFFAOYSA-N 496.523 4.140 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 44874735 YTBFIHRSPXDQOA-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)cc1 57426543 GMYLZGHLVCJWKW-UHFFFAOYSA-N 465.550 4.393 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)c1 57489905 ZDHXFMCWSUWSCP-UHFFFAOYSA-N 459.449 4.180 0 40 JIAB CC(C)c1ccc(Sc2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2)cc1 62591997 NVHIZUVMDDGKPL-IBGZPJMESA-N 485.631 4.065 0 40 JIAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc(OC)c1OC 67237207 WQYXDPQYUGTBRJ-UHFFFAOYSA-N 494.573 4.087 0 40 JIAB C[C@H]1CN1P1(N2C[C@@H]2C)=NP(N2C[C@@H]2C)(N2C[C@@H]2C)=NP(N2C[C@@H]2C)(N2C[C@H]2C)=N1 73351287 NGZPBOGBIKWFQY-PGALXNRRSA-N 471.471 4.063 0 40 JIAB O=C1C[C@@H](c2coc3ccccc3c2=O)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96113821 ANUXVSBBRNEURB-INIZCTEOSA-N 468.417 4.419 0 40 JIAB biogenic O=C1NC(=S)N/C1=C/c1cc(Br)c(OCc2ccc(F)cc2)c(Br)c1 100415113 QBRUVUUDCUELOT-VGOFMYFVSA-N 486.160 4.275 0 40 JIAB COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2cccc(C(F)(F)F)c2)c1 102650590 ULLLQKAXELGNSP-VUEDXXQZSA-N 470.447 4.125 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NC[C@@H](c3cccs3)N(C)C)c3ccccc3C2=O)cc1 103004558 XBIFESQTUYCJCG-AEUZFIIDSA-N 489.597 4.345 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)C[C@H](OC(C)=O)[C@@H]32)C1 118927068 JMNKERZBPPNMPL-WMVXCVSDSA-N 476.610 4.249 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)CC1=O 138531146 BTMGSEDEDQBAIH-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1 222763822 KNBWGBGVNVWNKK-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 222814053 PVLZXQHHFRHXFJ-QFIPXVFZSA-N 456.995 4.351 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)s2)cc1 223343540 VJTRWNKINFZHPP-UHFFFAOYSA-N 492.995 4.072 0 40 JIAB COc1ccc(C(=O)NCCc2ccc(OC)c(OC)c2)cc1COc1ccccc1OC 224239246 QSGMBABFNZYYOM-UHFFFAOYSA-N 451.519 4.273 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1)S(C)(=O)=O 224604910 VBVJGPANOCPGSJ-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCSC2CCCC2)cc1)c1ccccc1F 224675140 XLXNDLBAWZZWFX-UHFFFAOYSA-N 479.643 4.044 0 40 JIAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224784139 HJBLQUSRFGREDA-UHFFFAOYSA-N 464.587 4.023 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccc(Br)cc1F 224893061 MGPUQJDQYGJVMV-UHFFFAOYSA-N 491.810 4.147 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)c1ccc(Oc2ccccc2)cc1 224905590 FQCWZQDYNYQJDO-UHFFFAOYSA-N 465.575 4.484 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)ccc21 225090769 KZQXFQZLSDPNHR-UHFFFAOYSA-N 453.545 4.136 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1ccccc1Cl)c1ccc(F)c(F)c1 225123247 FUPNJFIYYJSUPY-UHFFFAOYSA-N 476.998 4.214 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(Cl)c(Cl)c3)S(C)(=O)=O)ccc21 225140919 MCALSUZUGIWLIS-UHFFFAOYSA-N 488.418 4.355 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c1C 225589662 KOUPGGBGLXHXHQ-JWQCQUIFSA-N 495.624 4.287 0 40 JIAB CCOC[C@]1(C(N)=S)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 252514044 AYONJLTUOJVODR-NSHGMRRFSA-N 468.438 4.006 0 40 JIAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]56C[C@@]46CC[C@]23C)O1 256080318 WENNXORDXYGDTP-HQQXODGSSA-N 490.725 4.437 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H](c3cncc(-c4nc(C)c[nH]4)n3)C2)cn1 257201289 AHAMUOZABSAORL-NRFANRHFSA-N 468.561 4.189 0 40 JIAB CCn1nc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cc1C 257328794 XHDSVPLIWPABGX-OZXSUGGESA-N 474.605 4.170 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260832443 JPPCZPWJKISOPN-ACJLOTCBSA-N 487.405 4.187 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)NC1CCCCCCC1 408583769 JXOFIMKECCLJGX-UHFFFAOYSA-N 456.608 4.354 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]2C1 408653675 AHTCVOXKCUONNT-JLSDUUJJSA-N 488.462 4.427 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]21 408673990 YDTCSSQEKZSRCF-LCSKGXRCSA-N 478.932 4.000 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(C(C)C)c3)cc2)cc1 408695375 SSYFGMFDEYYBKD-UHFFFAOYSA-N 490.603 4.429 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)c1 409332298 QPKQVTUIADOQHA-KRWDZBQOSA-N 451.596 4.469 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2Cl)n1C 409360039 OHGFVIPHHBZMLE-CQSZACIVSA-N 473.986 4.007 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1c(F)cccc1F 409388260 CQGLOGUFMLFLKJ-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)CC(C)C)C2)cc(C)c1Cl 585285188 CSUHSJFAJZFDET-AREMUKBSSA-N 479.061 4.364 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)c3ccccc3)CCO2)ccc1Cl 585287410 VZVVWQWVIGXYQH-SANMLTNESA-N 470.997 4.341 0 40 JIAB C[C@@]1(O)CCN(Cc2ccc3c(c2)OCO3)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 604383135 OTFPWECXZRCFSE-OHSXHVKISA-N 462.521 4.051 0 40 JIAB biogenic,in-vitro Cc1onc(-c2cccnc2)c1C(=O)N1CCN(C)CCCN(C(=O)CC(C)C)c2ccccc2C1 643554761 ZPFNJSHFCQLVGG-UHFFFAOYSA-N 489.620 4.402 0 40 JIAB COCc1cccc(C(=O)N2CCC[C@@]3(CCCCCOc4ccccc4C(=O)NC3)C2)c1 643559477 JUYVHGALVWDRGO-HHHXNRCGSA-N 450.579 4.438 0 40 JIAB COc1ccccc1CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2 643571060 UGIIKPQDWSCRPC-UHFFFAOYSA-N 481.637 4.152 0 40 JIAB Cc1ccc(CN2CC[C@H]3CC(=O)N(CC4CC4)C[C@H](O)C(C)(C)COCCC[C@H]3C2)s1 1534604401 DDUKAXZTGBOHBM-FIXSFTCYSA-N 462.700 4.321 0 40 JIAB Cc1cc(C(=O)N2CCC[C@@]3(C[C@H](OCc4ccc(Cl)cc4)CN(CC4CC4)C3=O)C2)on1 2037879122 WRDZTEGYHQOTGD-SQJMNOBHSA-N 471.985 4.087 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 665333 QOFWMSBKRGVROR-JTQLQIEISA-N 456.109 4.342 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNc2ccc(F)cc2)n1C[C@H]1CCCO1 905102 SBKRGUQMPIRALN-LJQANCHMSA-N 485.585 4.256 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)o1 1339155 HATBYIBIKBEUHO-XMMPIXPASA-N 489.557 4.074 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(=O)n(Cc3ccccc3)/c(=N/Cc3ccccc3)s2)cc1 1441790 LFIBMFPYXMJVHV-ZIADKAODSA-N 499.592 4.488 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2094454 ITVRYVUXKOZPMU-FQEVSTJZSA-N 457.548 4.025 0 40 JIAB biogenic Nc1c(S(=O)(=O)c2cc(Cl)ccc2Cl)c2nc3ccccc3nc2n1C[C@@H]1CCCO1 2244801 UGHZUYNWEMZOEI-ZDUSSCGKSA-N 477.373 4.485 0 40 JIAB COC(=O)CSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@H](C)C4 2348920 KFYVNVKDCGKQPL-NSHDSACASA-N 474.995 4.138 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@](C)(c3ccc(C)cc3)C1=O)oc1ccccc12 2646755 XLXJTVFQYBZVMY-AREMUKBSSA-N 457.486 4.309 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1Cc1cccs1 3285145 KFPKTBMCKCSNFJ-JOCHJYFZSA-N 460.559 4.042 0 40 JIAB CCOC(=O)[C@@](NC(=O)NCC[C@@H]1C=Nc2ccccc21)(c1ccc(F)cc1)C(F)(F)F 4208141 SBNKGOZFXDNYLU-SZNDQCEHSA-N 451.420 4.335 0 40 JIAB CCOC(=O)N[C@H]1Cc2ccccc2[C@@H]1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 8762177 RVIREDORLMXCKF-OALUTQOASA-N 468.907 4.288 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N[C@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N(C)C 8965837 ATBIXGGDLHKVJT-KKSFZXQISA-N 453.587 4.315 0 40 JIAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1cccc(SC)c1)CCCS3 8994673 QIVYSSGQLWLBHL-UHFFFAOYSA-N 466.588 4.216 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)C1 9469520 XLROJIQHXAQPEB-ROUUACIJSA-N 492.041 4.096 0 40 JIAB CCOC(=O)NC(=O)CSC1=N/C(=C\c2sccc2C)C(=O)N1c1cc(Cl)ccc1OC 9531270 VGWOOQUXXJXSOC-UVTDQMKNSA-N 493.994 4.468 0 40 JIAB Cc1sc2nc([C@@H](C)Sc3nnc(-c4ccccc4Br)n3N)[nH]c(=O)c2c1C 9641526 KIYKIMJFWGGHGI-SNVBAGLBSA-N 477.413 4.190 0 40 JIAB Cc1ccccc1Cn1c(=O)n(Cc2ccco2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21 9692752 NBGJQCKCUVPQQL-UHFFFAOYSA-N 493.563 4.134 0 40 JIAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9717081 CNBLNKWDKZIORT-UHFFFAOYSA-N 480.590 4.093 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc1Cl 9782880 BGHOQVYDZFQJFN-ZDUSSCGKSA-N 463.966 4.422 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9885010 BDZQIVSZYBVKNI-UHFFFAOYSA-N 462.955 4.418 0 40 JIAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)OCC(=O)NCc2ccc(Cl)cc2Cl)cc1 9987137 QQIDYOJAGIMOAU-CQSZACIVSA-N 469.390 4.222 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(C)s2)c1 10213115 WEOCWPUZKIRIBH-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)c1 10295528 VDPPJOJASDPEFP-UHFFFAOYSA-N 466.559 4.431 0 40 JIAB C[C@@H]1C[C@@H](N(C(=O)CSc2nnnn2C)c2ccccc2)c2ccccc2N1C(=O)c1ccco1 10383935 RCQKFQCGYKFPPF-DYESRHJHSA-N 488.573 4.109 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2OCc2ccccc2)c1 12311510 KGYMFOFQSHEEBX-UHFFFAOYSA-N 496.585 4.092 0 40 JIAB O=C(Cc1cccc2ccccc12)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 12360361 SVUYQJYCFGZORO-SALAOISXSA-N 458.517 4.306 0 40 JIAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3C)c(C)o2)c1OC 12414683 LCNMARZVIARKRC-UHFFFAOYSA-N 461.522 4.485 0 40 JIAB O=C(COC(=O)c1ccccc1Cc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12563107 HTTGBENFKMMHQR-UHFFFAOYSA-N 492.597 4.248 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H](C)c1ccccc1F)n2CC 12627477 IEGJDHCGSRFJPA-KRWDZBQOSA-N 474.602 4.036 0 40 JIAB Cc1sc2ncnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2c1C 12833708 WJMWHEWEPMWQHA-UHFFFAOYSA-N 476.649 4.214 0 40 JIAB Nn1c(SCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)nnc1-c1ccccc1Cl 12896094 VOFKXGDNSUDGOI-UHFFFAOYSA-N 465.970 4.106 0 40 JIAB COc1ccc(-c2nc(C(=O)N(C)CC(=O)Nc3ccccc3Br)cs2)cc1OC 12902776 DEYKWHZFZOVYKX-UHFFFAOYSA-N 490.379 4.301 0 40 JIAB Cc1ccc(-c2nc(CC(=O)Nc3ccc(S(=O)(=O)NCc4ccco4)cc3)cs2)cc1 12904543 HUKLMINSPDRGAT-UHFFFAOYSA-N 467.572 4.371 0 40 JIAB C[C@@H]1CCN(C(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)c2ccccc2S1 12937214 BUQJRFZRHBEPHB-CYBMUJFWSA-N 469.426 4.231 0 40 JIAB CC(C)[C@@H](NC(=O)COC(=O)/C=C/c1cccc2cccnc12)c1ccc2c(c1)OCCCO2 13024239 VAPFITWKCVTJCN-LEYIMRRPSA-N 460.530 4.466 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1 13030775 ABEWBNQHNKZXED-RUZDIDTESA-N 490.995 4.417 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)cc1 13128313 FDQHAKIVWCZHMZ-INIZCTEOSA-N 487.603 4.324 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2cccc(C)c2)cc1 13501764 SYHOPHSFITYWRN-XMMPIXPASA-N 494.617 4.478 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)nnc1-c1ccncc1 13503266 PHUDKZJQTJHHPC-UHFFFAOYSA-N 464.576 4.405 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)c1 13506071 CUAAAKJHYWQLPO-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB CC(C)(C)c1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 13856738 XUCAPFJCECBFGR-HNNXBMFYSA-N 491.371 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccc(C)cc3)cc2)cc1 14155121 OIACFEHBRHPZRO-UHFFFAOYSA-N 484.643 4.492 0 40 JIAB COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1 14185514 VJQUKQHVEPWXMJ-SANMLTNESA-N 474.582 4.054 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)C1CCCCC1)NCC(=O)Nc1ccccc1Br 15483817 KMZASHSBRNMCLS-UHFFFAOYSA-N 476.390 4.478 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1 17243981 LGKHFSWBNAORNI-XMMPIXPASA-N 453.502 4.284 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc(C)c1C 17297247 BUAWZQJWTMPYKW-GASCZTMLSA-N 478.636 4.461 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 18068445 ANRGEERIOCQUEH-FIXSFTCYSA-N 494.931 4.417 0 40 JIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)c3ccccc3)c2c1 19792944 BCCYFBHREZXODC-UHFFFAOYSA-N 450.491 4.247 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 19931126 UXHPCOJFGIKRIL-JPYJTQIMSA-N 454.617 4.176 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)CCc1ccccc1 20007374 ORGPTESHPHFJNK-ZJSXRUAMSA-N 480.630 4.031 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)Cc2ccccc2)cc1C 20015212 ZPTYXQAKJLIAIN-NRFANRHFSA-N 496.629 4.471 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20107939 NLHJZWPYMWYDJG-UHFFFAOYSA-N 450.560 4.444 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCC[C@H](C)C2)OCCO4)cc1 20381792 YVFYHQIMMJKEKC-INIZCTEOSA-N 454.548 4.084 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 22231741 HWASPMSDGYIHTF-UHFFFAOYSA-N 496.585 4.155 0 40 JIAB CN(Cc1ccccc1)C(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 22233196 FCYNFGBJBVCJFR-UHFFFAOYSA-N 472.994 4.344 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc(OC)c(Cl)cc1OC 22249019 ZCPGOASWOFQLJK-UHFFFAOYSA-N 491.393 4.059 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)cc2F)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254475 FNWRVZZUVLXPQX-UHFFFAOYSA-N 494.491 4.340 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3nc(CN4C[C@H](C)O[C@H](C)C4)cs3)cs2)cc1 22303077 PMHOPRZACLZPII-GASCZTMLSA-N 458.609 4.066 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(C)c1 22523059 BMWDNILLVQSVHG-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccccc23)C1 22573791 UMUAQBRAQBZFEN-LJQANCHMSA-N 452.576 4.464 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3c(-c4ccccc4)nc4c(C)cccn34)cc2C1=O 24592988 RKDGXOOMBFGVGQ-UHFFFAOYSA-N 468.513 4.195 0 40 JIAB COc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 25164382 ZUTFSCNGVXEERS-FQEVSTJZSA-N 452.576 4.119 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)c2)s1 26565550 VHRMIDPGOPXXEJ-GASCZTMLSA-N 480.656 4.369 0 40 JIAB Cc1cc(NC(=O)c2cc(C(=O)Nc3cc(C)nn3C3CCCC3)n(C)n2)n(C2CCCC2)n1 36617922 ZGKRHLKWXMTXAZ-UHFFFAOYSA-N 464.574 4.165 0 40 JIAB COc1ccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5cccc(Cl)c5)no4)ccc3c2=O)cc1 38655339 YBLFGEIETCRJCF-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB O=C(Nc1ccc(-c2cnco2)cc1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 40146988 VXAHKOVNPZCDDW-UHFFFAOYSA-N 477.498 4.166 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2nc(-c3cccc(Br)c3)no2)c1=O 48986994 SGSJCFDIEALDKQ-UHFFFAOYSA-N 495.358 4.383 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cc(F)ccc2Cl)c1=O 57493638 WYZMONHSNNSRAZ-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB CN1CCC(O)(Cn2nc(-c3cccnc3)c3ccc(NC(=O)Nc4ccccc4)cc32)CC1 57775051 DYCLEMJDTUFGSV-UHFFFAOYSA-N 456.550 4.199 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C3CCC3)s2)[C@H]1c1ccc2c(c1)OCO2 61720117 XSWJRCTYWKVFNJ-VQTJNVASSA-N 462.531 4.084 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(COc3ccccc3)o2)CC1)Nc1ccccc1C(F)(F)F 62263365 ZVRHXKXKVRUUOC-UHFFFAOYSA-N 487.478 4.274 0 40 JIAB O=C1C[C@H](c2cccc3nccnc23)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96114567 UEQNLYGITNTIGI-MRXNPFEDSA-N 452.422 4.255 0 40 JIAB biogenic O=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)C12C[C@@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 105087839 JJWZRWWTFNKRGX-AZZUFQGZSA-N 464.631 4.058 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)cc1 138876818 GIWQDFRKRVMMMH-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB Cc1cccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 222820604 KWAPNXUAOPYNBT-UHFFFAOYSA-N 470.978 4.095 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C 223431062 DYZYAJVADMLIDJ-NLFFAJNJSA-N 464.587 4.446 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223995856 ZNUHVDAZLOTJMF-NRFANRHFSA-N 482.602 4.445 0 40 JIAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(Cl)cc2)cc1)c1ccccc1F 224193500 HLEQPDOBICPWMP-UHFFFAOYSA-N 490.000 4.265 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1cccc(Cl)c1 224491138 JRDMMNUOYMDEGS-UHFFFAOYSA-N 460.939 4.217 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccc(F)cc2)cc1)S(C)(=O)=O 224845978 XQXAQBIQIVFKBL-UHFFFAOYSA-N 484.593 4.472 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225005674 DENUJFQZIVBENJ-IAGOWNOFSA-N 494.373 4.002 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(C)(=O)=O 225013873 OKEVDOLJTSCAGK-VWLOTQADSA-N 499.677 4.017 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 225197654 CBCGHLPXEGZFRZ-UHFFFAOYSA-N 493.467 4.128 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505490 VHGSXZGOEPSUFA-INIZCTEOSA-N 487.474 4.444 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)s1 225785997 LXIWFADPGKEEPE-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)ccc21 225866361 JEOZLIKWEUSIIE-UHFFFAOYSA-N 485.997 4.067 0 40 JIAB CC(C)Oc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 225885293 WGWQNAXVJFSVHE-UHFFFAOYSA-N 452.945 4.032 0 40 JIAB C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3C[C@H](C(=O)O)[C@]12C 253617360 VKIGFRHFMSSVNB-RMWCDRLPSA-N 462.583 4.337 0 40 JIAB Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1 257200672 AEKVJNTXTGIIIZ-UHFFFAOYSA-N 492.645 4.486 0 40 JIAB COc1ccccc1C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257294628 QUZKFURUTZWIFF-UHFFFAOYSA-N 450.579 4.399 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)CCc3ccccc3)cc2)cc1 408582053 BGGVSKZVCPGOLQ-HXUWFJFHSA-N 482.602 4.402 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408584480 QIADDSITBHDLEJ-OAQYLSRUSA-N 478.614 4.344 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408647638 JNXQLIDBVDTWJD-HRSBRNJNSA-N 480.948 4.174 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Br)cc1 408666761 PJOOWHJFBJNCRD-UHFFFAOYSA-N 463.328 4.139 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408675352 WKPVNBURDCJXBP-UHFFFAOYSA-N 481.574 4.389 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@@H]1c1ccccc1 408851000 UCGQRJKSPLLHRS-LWUPDDLQSA-N 490.625 4.239 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)c1ccc(F)cc1 409174692 UEHVJJVPZPCEDF-UHFFFAOYSA-N 467.836 4.328 0 40 JIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3ccccc3Cl)C1=O)OCO2 409239821 FITOSBBBZBGYRN-QGMBQPNBSA-N 460.895 4.142 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1ccccc1C 409326850 FIXJOZMMJXCQJT-GOSISDBHSA-N 451.596 4.445 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409350489 XWIJBQRMOBBLOE-UHFFFAOYSA-N 450.351 4.034 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c(C)c1 409351663 XIXMBINPBSELTH-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 409352382 VNVGEMXRYWFYBD-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB Cc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)c1 585273055 QLBNDWRIDQIUGP-SANMLTNESA-N 453.558 4.206 0 40 JIAB CNS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1 1118980741 SAJQNMDGSRMBFA-UHFFFAOYSA-N 485.363 4.153 0 40 JIAB CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1)OCC3 1889082698 IHAIYOGELMKVIP-LGGPFLRQSA-N 473.617 4.463 0 40 JIAB CC1=C(C(N)=O)[C@H](c2cccc(OCc3ccccc3)c2)N2NC(c3ccccc3Cl)=NC2=N1 940716 ABLVWEYQALTINB-QHCPKHFHSA-N 471.948 4.356 0 40 JIAB CC1=NN(c2nc(Nc3ccc(Br)cc3)nc(-n3ccc4ccccc43)n2)C(=O)C1 1091071 NZACZOBAXDJDSO-UHFFFAOYSA-N 462.311 4.434 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=O)Cn2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc32)C1 1340639 SASLWVDKRODWMJ-PMACEKPBSA-N 476.646 4.218 0 40 JIAB COC(=O)c1ccc([C@@H]2[C@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1444322 NJTVDSRJSONYRA-FTJBHMTQSA-N 491.540 4.073 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)c1 2130463 QJGYFTJVOHERBQ-UPVQGACJSA-N 467.481 4.358 0 40 JIAB biogenic COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1OC 2690691 ZBLPSAIUMAZSFR-UHFFFAOYSA-N 474.488 4.336 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)CC1 3012933 QSKBUYIJDFFUMW-OXJNMPFZSA-N 475.471 4.107 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1 3359070 TWGDDMLBHYFLLJ-XMMPIXPASA-N 457.530 4.330 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2ccccc2)s1 4092769 QAVVDAIRFDVBCT-UHFFFAOYSA-N 465.608 4.333 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078386 PAXYRZOUCUNEKL-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F 6260462 VCMKJFDDZHQWCS-NSHDSACASA-N 484.477 4.150 0 40 JIAB COc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)cc(OC)c1OC 8453208 PYROVTKIDGRMRO-UHFFFAOYSA-N 477.340 4.220 0 40 JIAB COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12 8609185 VNSRKSVDMGBYIG-NRFANRHFSA-N 470.554 4.268 0 40 JIAB Cc1nc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)c(C(N)=O)c(C)c1C 8704000 PLJOUWMHJQYBMR-UHFFFAOYSA-N 451.596 4.320 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C)(C)C(=O)NC2CCCCC2)no1 8951551 LXPNPHHQYXUIAV-UHFFFAOYSA-N 460.600 4.020 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 9034029 HNBKFLMKTIMSBH-XOBRGWDASA-N 498.841 4.175 0 40 JIAB biogenic COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4ccc(C)cc4)cc3C2=O)cc1 9202069 YTVIWKYMPZLXRW-INIZCTEOSA-N 471.465 4.010 0 40 JIAB COc1cc(OC)cc([C@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 9223712 SIMFUCANYKGVDX-UIOOFZCWSA-N 496.567 4.389 0 40 JIAB Cc1c(C)n(-c2cccnc2)c2ncn3nc([C@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9305663 BNSYEHHMYYEQDB-NRFANRHFSA-N 465.517 4.073 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(Cl)ccc4OC)nn23)cc1 9415150 MOODBYVGTZPCBQ-UHFFFAOYSA-N 455.927 4.193 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3cccs3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 9463409 UMZDABOGZZMUCU-HNNXBMFYSA-N 480.619 4.259 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)n2)cc1OC 9464803 CPHKWTWBRMOYIP-UHFFFAOYSA-N 485.566 4.493 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCc4c(sc5ncnc(N)c45)C3)cc12 9469611 QLYQZEQRBNTSSG-UHFFFAOYSA-N 478.578 4.379 0 40 JIAB CSCC[C@H](NC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1)c1nc2ccccc2[nH]1 9491101 ZWZZPYCQYDWGOO-HNNXBMFYSA-N 493.486 4.213 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccccc3n2CCc2ccccc2)CC1 9562784 MAERZAZTHGXFII-UHFFFAOYSA-N 451.592 4.173 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9632394 FJXSQBGGDGUBLX-UHFFFAOYSA-N 479.606 4.098 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)no1 9669675 KQLLNTHKILHDSC-UHFFFAOYSA-N 472.592 4.097 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 9863704 AMAJGNBPROIZKB-YJBOKZPZSA-N 498.008 4.243 0 40 JIAB Cc1ccn2c(=O)cc(CSc3nc4sc5c(c4c(=O)n3Cc3ccco3)CCC5)nc2c1 9956918 KDXKUZIYDVYWNR-UHFFFAOYSA-N 476.583 4.197 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1C(=O)N1CCCCCC1 10281869 KMLQSEFDDDCCST-UHFFFAOYSA-N 480.627 4.062 0 40 JIAB Cn1ccnc1[C@H](NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)c1ccc(F)cc1 10895507 SYNWAISJYMVTLI-HXUWFJFHSA-N 458.522 4.388 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O 11119746 RFIZQPGGEBUOHR-UHFFFAOYSA-N 464.543 4.240 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)on1 12521623 ZHQMRKAGIMCOCH-UHFFFAOYSA-N 472.590 4.409 0 40 JIAB COc1cc(CNC(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)cc(OC)c1OC 12627632 WYZVYAZWCQYNPC-UHFFFAOYSA-N 492.601 4.447 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N(C)C1CCCCC1 12631743 XPSGWIDBMKIBBR-SFHVURJKSA-N 475.618 4.364 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CNC(=O)c2ccc3ccccc3c2)c1 12683601 RKRKVCOSFGWSBF-UHFFFAOYSA-N 473.554 4.033 0 40 JIAB CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 12855975 JKIWDVZNPMZZBW-UHFFFAOYSA-N 476.602 4.492 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12865815 MYKGGCMFNWZFCE-DLBZAZTESA-N 454.954 4.102 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)cc1 13001456 SXTKKVUBJRDSLZ-WOJGMQOQSA-N 470.591 4.468 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13009793 HFAKIEPTWPTABD-UHFFFAOYSA-N 471.623 4.051 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)N2CCN(c3ccccc3)CC2)cc1 13032078 BVKKOIKJJYNPJL-HXUWFJFHSA-N 458.562 4.097 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 13085644 GTHUVNOCCOEEAN-QZTJIDSGSA-N 482.654 4.015 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13114243 SSSLPXSZLKUORZ-BUHFOSPRSA-N 456.590 4.116 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1cccs1 13505978 MNKCTCJCWUTAMM-QHCPKHFHSA-N 483.565 4.039 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506420 DANGMMLTEXFGOV-XMMPIXPASA-N 497.592 4.429 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2OC)cc1 13577008 IZXWGQZXJDZKCR-HSZRJFAPSA-N 489.597 4.277 0 40 JIAB CCN(c1ccc2sc(C(=O)NCCOC)cc2c1)S(=O)(=O)c1ccc(Br)cc1 13584593 AWQKOGAQIZDRQD-UHFFFAOYSA-N 497.436 4.255 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019302 PADDCVJJBBHFGN-CYBMUJFWSA-N 457.777 4.142 0 40 JIAB CN(CC(=O)N1CCC[C@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc2ccccc2c1 14129254 PIQAWBGTMHLXPT-NRFANRHFSA-N 465.600 4.434 0 40 JIAB O=C(Nc1ccccc1)C1CCN(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)CC1 14169812 BPPQYUPSCBYJMC-HXUWFJFHSA-N 462.619 4.353 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)CC(=O)Nc3cc(C)ccc3C)cc2)cc1 14626351 MRAKBQOVSOKLJV-UHFFFAOYSA-N 479.602 4.148 0 40 JIAB Cc1cc(C)cc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 15154950 XAYRNLFHSHFCBB-KRWDZBQOSA-N 478.998 4.315 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 15179745 UELPKDBGWQSXRR-ZHACJKMWSA-N 476.595 4.012 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1F 15582637 QPHJRDCCKCDQTG-UHFFFAOYSA-N 497.592 4.030 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1)NC(c1ccccc1)c1ccccc1 16477794 VVSQIUSEQIMXSA-UHFFFAOYSA-N 464.587 4.192 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(Nc4cccc(Br)c4)s3)cc2N1 16698837 LHAGZZAWQSCRKQ-UHFFFAOYSA-N 477.365 4.350 0 40 JIAB COc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4cccc(Br)c4)no3)ccn2n1 16842024 RHBYAMFOOSGHSV-UHFFFAOYSA-N 478.306 4.032 0 40 JIAB Cc1cccc(CSCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 19932654 BONCXWJANWRMJJ-XMMPIXPASA-N 474.692 4.019 0 40 JIAB CCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(Cl)cc1 20869210 VKVGUXDQQCMXOY-UHFFFAOYSA-N 456.998 4.284 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 22517896 PKOYOLHHYATIRT-VWLOTQADSA-N 452.576 4.066 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 22535326 BFNVSIVNJAQKEJ-KRWDZBQOSA-N 485.433 4.202 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3CCOCC3)cs2)ccc1OCc1ccc(Cl)cc1 24061669 FHLLGFBVDBGBQO-UHFFFAOYSA-N 473.982 4.469 0 40 JIAB COc1ccc(CN2CCCN(C(=O)c3ccc(OCc4csc(C)n4)cc3)CC2)cc1 25082042 CMGFPMFXUZDQJE-UHFFFAOYSA-N 451.592 4.387 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccc(C)cc2)[nH]c2ccccc12 27546885 UHXITPVPQBFQQW-MHZLTWQESA-N 453.542 4.451 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(F)cc2)cc1 30872755 WQJLOLZPJBMMDF-GOSISDBHSA-N 456.539 4.215 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CSc1nnc(C)n1Cc1ccccc1 32526129 GNXVSGYOUYQPEN-UHFFFAOYSA-N 460.607 4.188 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2c(C)cc(C)cc2C)Cc2ccccc2)c1 33605330 AWDBQLHISMEGQT-UHFFFAOYSA-N 482.602 4.459 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccccc1)c1ccc(F)cc1 33764009 OGPQLQAWTXXUHS-GOSISDBHSA-N 456.539 4.215 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 33937037 GOWTZPZJFOBFOU-ISKFKSNPSA-N 464.614 4.206 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1cccc(Br)c1 36801041 FXQXOAYPBJRVAA-UHFFFAOYSA-N 453.292 4.360 0 40 JIAB COc1ccc(CCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1OC 38754094 XHBGTNJIXMGSOM-UHFFFAOYSA-N 488.993 4.439 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)ccc12 50826667 MEWNZYKHMHDDKG-HSZRJFAPSA-N 453.498 4.457 0 40 JIAB biogenic Cn1c(CCN2CCN(c3ccc(F)cc3)CC2)nc2cc(NC(=O)COc3ccccc3)ccc21 57264474 POXQXKOWDFZZBN-UHFFFAOYSA-N 487.579 4.095 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291693 KZDVDWOWNIKICU-UHFFFAOYSA-N 477.590 4.437 0 40 JIAB Cc1nc(COc2ccccc2C(=O)N2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cs1 57315426 TZYUDVSJJISUNC-UHFFFAOYSA-N 478.618 4.044 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)c(Br)c2)no1)NCc1ccccc1 57486937 MEURJSCDTMZXOH-UHFFFAOYSA-N 455.287 4.423 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N(C)C3CCCCC3)cc2c1 57594541 PENHHCUUSSRARD-XMMPIXPASA-N 476.556 4.065 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(-n3nc(C)cc3C)nn2)CC1 62163541 PZEUAPACZWHITH-UHFFFAOYSA-N 474.487 4.162 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)N(C)c3cccc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817241 WNSLBGSKRQIQGO-UHFFFAOYSA-N 491.617 4.042 0 40 JIAB COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 96335988 WUPAVQASCDFANP-XUZZJYLKSA-N 457.438 4.062 0 40 JIAB C=C(O)c1ccc(Cn2c(=C)/c(=C/c3ccccc3OCC(=O)OC)s/c2=N/c2ccccc2)cc1 111504693 GWAWCNYPIDXNTE-CCMWGVGDSA-N 498.604 4.150 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)[C@@H]1C[C@@H]2CC[C@@H]1C2 195529293 IITFZHWEZVZAEG-YKXWEQSTSA-N 458.603 4.296 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 222490347 HYSIHINCIHUZKN-CVDCTZTESA-N 468.594 4.121 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222551975 YAWNJVAZKKOEGK-AUSIDOKSSA-N 468.594 4.121 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCCC2 222966022 BLBZDDTXHHPTQG-HFZDXXHNSA-N 468.663 4.417 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 223008381 MQDLJCQXYBBKQG-LAUBAEHRSA-N 461.027 4.497 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245615 RFIGMAKVSCIAIJ-DHIUTWEWSA-N 464.591 4.272 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223548806 RJAUMUNRZCLFAT-PKTZIBPZSA-N 455.543 4.138 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C(=O)NCCCO)c2ccccc2)cc1 223567312 VYQWMYNNFMEXIU-AREMUKBSSA-N 480.992 4.160 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2ccccc2Cl)cc1 223865920 MFDLSNLJUPNOND-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869994 KSPWTIJZEYWDSZ-GOTSBHOMSA-N 456.527 4.453 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224102000 GZLNVXPYCVGVPD-IBGZPJMESA-N 473.422 4.350 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1 224415341 GCBHUCOFLYTZPJ-OAQYLSRUSA-N 460.596 4.050 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(C)c1 224647527 VHZONENZHWOZFC-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 225117249 SEIXTJSVSAZTHQ-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)sc2c1CCCC2 225128803 DZGVRVTUDFAWTC-UHFFFAOYSA-N 457.957 4.044 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 225183093 LYSKNCTULQNFHY-OAHLLOKOSA-N 494.038 4.337 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)[C@@H](Cc1ccc(F)cc1)c1ccccc1 257205433 AYZXLBIENHVYIH-SFHVURJKSA-N 462.340 4.420 0 40 JIAB COc1cc(CN2CCC(COc3ccc(C)cc3C)(OC)CC2)ccc1OCCn1cnnc1 257290613 QDOZMBHHKLRPDZ-UHFFFAOYSA-N 480.609 4.043 0 40 JIAB NC(=O)COc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(F)c2)n(CCc2ccccc2)n1 257308252 TWBHRFUAUWKCPC-UHFFFAOYSA-N 473.504 4.090 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3ccccc3CN3CCCCC3)CC2)C[C@H]1Cc1ccccc1 257327556 XBUWTOYFNBWXEU-RUZDIDTESA-N 459.634 4.368 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1NC(=O)c1ccccc1F 408557555 NSQARYNLGWZIQO-UHFFFAOYSA-N 472.494 4.064 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)OCO4)cc2)cc1Cl 408605615 NDQVZNJFUJCYSN-UHFFFAOYSA-N 474.922 4.195 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 408623064 ORPLGLLWNDSRLI-UHFFFAOYSA-N 465.575 4.003 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3C)C(=O)[C@H]2C1 408650745 BMQKNSPHLATKRC-PUHATCMVSA-N 486.568 4.416 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408666666 RLVOJLXMQMUDHK-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB CC(=O)Oc1c(Br)cc(Br)cc1/C=C1/N=C(c2ccco2)OC1=O 409194195 OJPSUBQNZWJTMU-WUXMJOGZSA-N 455.058 4.074 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O)Nc1ccccc1F 409207860 BLZLKCCHURBIKD-LPYMAVHISA-N 463.440 4.075 0 40 JIAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21 514289331 IJDALJNMUCKLJC-BWKNWUBXSA-N 464.468 4.078 0 40 JIAB biogenic,in-vitro CCCc1cc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)no1 643562731 NKVPEYNHGUSBND-LJQANCHMSA-N 453.583 4.160 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)cc2c1 875191 CSZUKEDIVVCWCM-UHFFFAOYSA-N 451.592 4.352 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)cc2c1 892981 SGXXQKKJFXFSFW-XMMPIXPASA-N 456.550 4.181 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 919349 KHJFYFDXQPMPBL-UHFFFAOYSA-N 488.993 4.476 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3ccccc3OC)c(C(=O)Nc3ccccc3)sc2n1 1320833 YBMRINICEGXAAJ-UHFFFAOYSA-N 462.531 4.222 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1376366 QPWBDSMDQCUWCY-MUUNZHRXSA-N 493.567 4.419 0 40 JIAB CCc1nc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1377075 ACQHAHZKSFUWSF-OAHLLOKOSA-N 474.627 4.029 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC 1380152 YIEFNWNNLORRNA-VWLOTQADSA-N 492.528 4.472 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NCc3ccccc3OC)c3nc4ccccc4nc32)cc1 2208918 IQRLLXWXJYGFNG-UHFFFAOYSA-N 481.556 4.357 0 40 JIAB O=S(=O)(c1ccc2ccccc2c1)N1CCCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 2574828 MSIVJNAYNYSLBC-UHFFFAOYSA-N 480.611 4.078 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 3248461 UDDVGSLCDZGFBP-XMMPIXPASA-N 474.488 4.083 0 40 JIAB NC(=O)c1c(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)sc2c1CCCC2 3327688 BWEXOEUBVJGAHU-UHFFFAOYSA-N 496.972 4.406 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccc(Cl)cc1 3487089 SQVUEJKRARNLMG-JOCHJYFZSA-N 477.051 4.252 0 40 JIAB CCN(CC)C(=O)CSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 4325774 JXNWVKSPAVPSSJ-SFHVURJKSA-N 473.599 4.320 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccn3-c3ccc(Br)cc3)C2=O)c1 8451810 SUGSKUAPZPLTQY-DEDYPNTBSA-N 479.334 4.080 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 8613803 BAGSBLLEABRUBM-MRXNPFEDSA-N 482.606 4.210 0 40 JIAB aggregator CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)cc2C)ccc1OC 8851794 IPYVHIVPVCIZTH-UHFFFAOYSA-N 498.601 4.484 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 9085975 QGMDWXNRKHAYQL-KMBIYUNPSA-N 499.636 4.413 0 40 JIAB CCOc1ccc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCO)cc1OC 9124277 GMCAHVBSVRKFLI-HSZRJFAPSA-N 471.941 4.079 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nnc1-c1cccnc1 9220316 VJQBPTFJLBPULL-UHFFFAOYSA-N 484.585 4.261 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 9303524 FZUCNEFWBPOKLJ-MRXNPFEDSA-N 472.640 4.289 0 40 JIAB COc1cccc(OCCCOc2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2)c1 9461449 HZCNNNRCFYLXSP-JLPGSUDCSA-N 458.539 4.313 0 40 JIAB COc1ccc(CN(C(=O)/C=C/c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1OC 9463627 YUNZJMIUCDDQBQ-MOTZXUDYSA-N 484.401 4.240 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc(-n4cncn4)cc3)c2)cc1F 9467967 OUZIMYHQQJBZDO-KRWDZBQOSA-N 479.537 4.007 0 40 JIAB O=S(=O)(c1ccc(C2=NN=C(Nc3ccc(F)cc3F)SC2)cc1)N1CCCCC1 9561909 QNFTWZUODQUHEN-UHFFFAOYSA-N 450.536 4.058 0 40 JIAB O=C(Nc1cccc(I)c1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9584856 QDYVTTJIUUSEBV-UHFFFAOYSA-N 496.301 4.483 0 40 JIAB CCCCOc1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OCC)C3)cc1 9639036 MWUZIEXWMZXYCI-UHFFFAOYSA-N 460.552 4.481 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccccc3Br)Oc3ccccc32)cc1 9699527 KJCLHZCRIUBMKK-NRFANRHFSA-N 487.375 4.353 0 40 JIAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9726206 WJOGLYGBIHORBP-UHFFFAOYSA-N 494.038 4.420 0 40 JIAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)/C=C/c4ccc(C)cc4)CC3)o2)cc1 9956662 WHHSDEUHGFCCTH-SAPNQHFASA-N 496.589 4.095 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1cccnc1Cl 9957858 ZERQBWISFHOSSZ-UHFFFAOYSA-N 480.981 4.039 0 40 JIAB CCCn1c(SCC(=O)N2CCN(C(=O)Nc3ccccc3)CC2)nnc1-c1cccc(C)c1 10220065 DVLXFHMBGIRPBS-UHFFFAOYSA-N 478.622 4.132 0 40 JIAB O=S(=O)(N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc2c(c1)OCCO2 12506183 AQAVBYYDOHEMTK-NRFANRHFSA-N 489.475 4.421 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C[C@@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)c(F)c1 12564788 XAAMMBNQTOLKGC-FQEVSTJZSA-N 495.498 4.199 0 40 JIAB CCOCCCn1c(S[C@H](C)C(=O)N2C[C@H](C)C[C@@H](C)C2)nc2sc(C)c(C)c2c1=O 12784601 NYZJQHOJYQPGIH-IIDMSEBBSA-N 465.685 4.487 0 40 JIAB CC1(C)Oc2ccc(C(=O)NC3CCCCC3)cc2N(CC(=O)Nc2ccc(F)cc2)C1=O 12875315 ISLPKYROZRSXTN-UHFFFAOYSA-N 453.514 4.031 0 40 JIAB COc1ccc(CN(C(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2C)C2CC2)cc1 12894761 HOVZKYRZICPQHH-UHFFFAOYSA-N 464.587 4.287 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nc3sccc3c(=O)n2-c2ccccc2)cc1OC 12972601 MVVZATCAGGZISB-UHFFFAOYSA-N 495.626 4.258 0 40 JIAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1 13041800 TTZJHVPUCOFBQD-UHFFFAOYSA-N 473.639 4.273 0 40 JIAB CCCCN(S(=O)(=O)c1cc(Cl)ccc1Cl)S(=O)(=O)c1c(F)cccc1F 13138302 JZWMTFBOEMUWFQ-UHFFFAOYSA-N 458.335 4.451 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 13495764 OOLQURQGDKIDKL-NZQKXSOJSA-N 478.622 4.217 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506040 YCAXZGLAEVUGHS-QFIPXVFZSA-N 469.538 4.043 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 13567060 CDXOMBDJYBYFGW-UHFFFAOYSA-N 496.585 4.171 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1cccc(Cl)c1 13678813 GKFVHVFTYSVKLS-UHFFFAOYSA-N 498.048 4.264 0 40 JIAB CCc1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 13843083 JZEUMIGQVYVDNJ-UHFFFAOYSA-N 452.576 4.396 0 40 JIAB CCCCn1c(N)c(N(CCC)C(=O)c2ccc(CSc3nc(C)cs3)cc2)c(=O)[nH]c1=O 14122458 BBWGHFTZEHMQPS-UHFFFAOYSA-N 487.651 4.033 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cccc(Br)c3)nn12 14269151 ZHYPMMDZNPEJMN-UHFFFAOYSA-N 473.381 4.051 0 40 JIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1 14275777 SXKGVWGQUDQVSA-UHFFFAOYSA-N 475.574 4.435 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 14830560 MLURKVQLUXLBBA-NOZRDPDXSA-N 457.530 4.226 0 40 JIAB Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c(Br)c1 15315981 IEKHOSAXGSQHDP-UHFFFAOYSA-N 457.777 4.448 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCCO4)ccc2Cl)C1 15618858 OHFCOBPIEOIODF-HNNXBMFYSA-N 464.971 4.174 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 16259297 ZUSUPGFNKOGEPN-RUZDIDTESA-N 463.603 4.363 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)CC)N3CCc4ccccc4C3)cc2c1 19522942 RFFINDDMUYKYQH-XMMPIXPASA-N 456.594 4.370 0 40 JIAB CN(Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1)C(=O)CNC(=O)c1ccco1 19617485 RWQULJWWOKRQAC-UHFFFAOYSA-N 462.937 4.233 0 40 JIAB CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NCCCOC(=O)c3ccc(OC)cc3)c2c1 19792950 XHFVHMZRCCVURX-UHFFFAOYSA-N 480.517 4.256 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)ccc1Br 19857995 BICJAHAIKKUKEE-QGZVFWFLSA-N 465.413 4.246 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(Cl)cc1)N(CCCN1CCOCC1)C3=O 19882131 YFXUBTKKXCZVOG-JOCHJYFZSA-N 452.938 4.022 0 40 JIAB COC(=O)c1cc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc2s1 20016588 VUOUSTNSXLRBMR-AWEZNQCLSA-N 493.006 4.381 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2ccc(Br)cc2)cc1 20024459 JADHGHSIKXKOGL-INIZCTEOSA-N 467.429 4.290 0 40 JIAB O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20046410 RNYUXSUDOBQDFM-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1C 20049292 DSAWSIHLMLBHQB-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB Cc1ccc(S(=O)(=O)c2cc3cc(Br)cc(Br)c3nc2N)cc1 20386714 XDHQROXGSBXVFV-UHFFFAOYSA-N 456.159 4.483 0 40 JIAB CCOC(=O)CSc1ncnc2c1sc1nc(N3CCCC3)c3c(c12)CC(C)(C)OC3 20463869 WZNKFPIWZXWFQX-UHFFFAOYSA-N 458.609 4.346 0 40 JIAB CC[C@@H](C)c1ccc(-n2c(SCC(=O)N3CCNC3=O)nc3cc(Cl)ccc3c2=O)cc1 21464515 FKTSSFGEMCJXHB-CQSZACIVSA-N 470.982 4.197 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1)c1ccccc1 22429013 GDCPRVSUIIZHFL-QFIPXVFZSA-N 468.575 4.167 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854864 OPBOTTKVBMYUCX-HXUWFJFHSA-N 473.524 4.388 0 40 JIAB CCc1ccccc1NC(=O)Cn1nc(SC)c(-c2nc(-c3ccc(OC)cc3)no2)c1N 23118987 FTWKAMYDLFESTG-UHFFFAOYSA-N 464.551 4.114 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCN(Cc2nc3ccccc3s2)CC1 23983967 ILZBFPAFHFBTHS-UHFFFAOYSA-N 492.626 4.055 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)[C@@H](C)NC(=O)OCc2ccccc2)cc1 24762456 PSRXHNFKBBAANZ-LJQANCHMSA-N 481.574 4.155 0 40 JIAB CC[C@@H](NC(=O)CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 25061959 LUEWFYDJRLPDKW-WIYYLYMNSA-N 458.400 4.367 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(CN3CCCC3)cc2)c2cccc(C)c2)cc1 44857260 RFNIARITVFHZTA-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc2nsnc2c1 57315767 FUSDDPNCDOEKBK-UHFFFAOYSA-N 451.499 4.437 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985394 CKKUIIYRGDBRPZ-HXUWFJFHSA-N 462.449 4.300 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCc1ccc(C(F)(F)F)cc1 67208055 XDCISJRFQYPVCU-UHFFFAOYSA-N 470.407 4.269 0 40 JIAB CCCCc1ccc(NC(=O)Cn2ncn3nc(-c4ccc(Br)cc4)cc3c2=O)cc1 67208291 MRERSEZTQLSYCU-UHFFFAOYSA-N 480.366 4.302 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 67218228 FYKXOZLPTRJXLH-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=NN32)cc1 103527724 ZYGOTKFLKXJDRS-CJRSTVEYSA-N 485.927 4.110 0 40 JIAB O=C1C[C@@H](Sc2nnnn2-c2ccccc2)C(=O)N1c1ccccc1Sc1ccccc1 105331148 QBOUPEWTHHEBJR-HXUWFJFHSA-N 459.556 4.238 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 139108527 UWTPLECLDUESGF-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@H](c5cccs5)[C@H]43)[C@@H]2C(=O)N1c1ccccc1 169680982 BKHDLVDPPNPVOY-ZIWXQIAFSA-N 466.609 4.176 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222577111 QEWUJWWIBRHCTR-JOCHJYFZSA-N 454.929 4.244 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)cc2)cc1Cl 222739647 YMYXHXBJEVONAY-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB Cc1ccccc1-c1noc(CN(C)C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)n1 223075822 KREGXTBXGQDNJP-UHFFFAOYSA-N 491.013 4.212 0 40 JIAB CCOc1ccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223157865 SRCXCPNWYKUIDG-LOSJGSFVSA-N 478.618 4.045 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccc(F)cc2)cc1 223908859 HSISHGKPRPTTBQ-UHFFFAOYSA-N 482.562 4.487 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1Cl 224137448 GIWDJHQXTHQYQC-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1cccc2ccccc12 224304502 OSGSRNYCKGIPKD-UHFFFAOYSA-N 462.527 4.327 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)cc1Cl 224528665 OUJRDMHCOHMUNP-IBGZPJMESA-N 478.058 4.105 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2CN2CCCC2)c2ccc(F)cc2)cc1 224763687 XZDVMXVABBGPPK-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1CN1CCCCC1)c1ccc(Cl)cc1 224841252 ZKMKOQNPBGRDJC-UHFFFAOYSA-N 478.058 4.189 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)s1)c1ccc(Cl)cc1 225175806 QDBXPJWNEQVWOX-UHFFFAOYSA-N 485.978 4.230 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@H](C)C(=O)NC(C)C)cc1 225666537 KSCLWMPCYUYMRG-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC)s2)c2ccc(C)cc2)cc1 225724432 JLFWVCMPEQUABI-UHFFFAOYSA-N 480.662 4.124 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(N4CCCC4)cc(N4CCOCC4)n3)CCCCC2)cc1 225989676 SYSAARYEGUMYQJ-UHFFFAOYSA-N 498.672 4.241 0 40 JIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NCC(C)C)cc3)c2)cs1 226087114 KVSRMTMRJJMEQS-UHFFFAOYSA-N 459.593 4.070 0 40 JIAB Cc1cc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc(Br)c1O 226244261 OANGWMHRXKHVSE-UHFFFAOYSA-N 474.174 4.118 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@@H](C(=O)c3ccccc3)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]1C=C2 252346758 ABRSXJXOKZLPEM-RDNBXWRASA-N 492.531 4.193 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3C[C@H]([C@H]4CC(=O)N(c5ccc(CC)cc5)C4=O)C=C(C)[C@H]3C2=O)cc1 253574105 SEMPIQOWRUHQLC-KNHRBOEJSA-N 470.569 4.463 0 40 JIAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1cccc(-c3cncnc3)n1)C[C@H]2c1ccccc1 257227862 FRGLYAPCHYRICD-NEKDWFFYSA-N 469.589 4.186 0 40 JIAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 260790670 FZCCLJBWMASOOQ-LJQANCHMSA-N 452.576 4.330 0 40 JIAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c(C)c1 260838642 UDUCYXGSGSTKKN-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccc(F)cc2)cc1 408621864 PNCWQGXUMVMZTG-LJQANCHMSA-N 470.566 4.167 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3cccs3)cc2)CC1=O 408650695 MRLVNDBWOUYIOS-IBGZPJMESA-N 477.538 4.363 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1 408652115 OKMPRQIQDVASBK-SFHVURJKSA-N 493.537 4.145 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)c3)C(=O)[C@@H]21 408653689 AIBYODBIFHPONO-XXXPQLKYSA-N 478.932 4.146 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc6ccccc56)C4)c3)C(=O)[C@@H]21 408656375 HQLLJXVDSCLRFL-GRQFOZIHSA-N 494.547 4.500 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]12 408671318 ZCRPPIAEHJMBGM-LJQHDNKASA-N 499.350 4.491 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 409189704 NGXPOHJSSKEEEN-UHFFFAOYSA-N 466.603 4.371 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccccc4OCC(=O)Nc4ccc(F)cc4)c(=O)n3c2cc1C 409392401 MBVKAOLSWYNDHU-QRVIBDJDSA-N 473.529 4.230 0 40 JIAB O=C(NCc1cccc(COCc2ccccc2)c1)N1CCN(Cc2nc(O)c3ccccc3n2)CC1 500837969 NUMUZTAQRARGTP-UHFFFAOYSA-N 497.599 4.080 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@@H]2CCCN2C(=O)c2ccccc2Cn2ccnc2C)c1 585262128 JRLLHWWSEOBJJJ-DEOSSOPVSA-N 468.561 4.265 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@@]23C)O1 1529051592 WENNXORDXYGDTP-XJSORVNWSA-N 490.725 4.437 0 40 JIAB CN(C)C(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)C1 1848355755 DNLKAQHRGDNFSH-HHHXNRCGSA-N 461.537 4.062 0 40 JIAB Cc1ccc(Cn2c(=O)n(CC(=O)NCc3ccc(Cl)cc3Cl)c(=O)c3ccccc32)c(C)c1 1889303161 YSKSZUXIUXTBGR-UHFFFAOYSA-N 496.394 4.452 0 40 JIAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)c2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)C1 784702 GCTCTCCGHMRODC-JMQGSBJISA-N 473.573 4.352 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc2c1 914237 BTJHLRXOZCRQMZ-FQEVSTJZSA-N 460.983 4.114 0 40 JIAB COc1cc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 918877 NNNMFLIIOKPWGZ-UHFFFAOYSA-N 488.562 4.137 0 40 JIAB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1 949753 RRMKMCUAJVBUSD-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB COc1cc(OC)cc(C(=O)N(CCc2ccc(Cl)cc2)Cc2nc3ccccc3c(=O)[nH]2)c1 1359854 MNEGODVOCVETRW-UHFFFAOYSA-N 477.948 4.479 0 40 JIAB Cc1ccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 1378126 HNMPMPXEEOPTKK-UHFFFAOYSA-N 484.508 4.179 0 40 JIAB Cc1ccc2cc(CN(CCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2c1C 1378359 GYHGJDMNJWLNLM-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB CCOC(=O)[C@@](Nc1ccccc1C(F)(F)F)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F 2570379 WVKWWSHRARYVGA-QGZVFWFLSA-N 484.418 4.226 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCc2csc(-c3ccccc3)n2)C(C)C)c1 2648195 MEZOPJTZJYJHDS-NRFANRHFSA-N 454.548 4.325 0 40 JIAB CC(C)Cn1c(N)c(-c2nc(-c3ccccc3Cl)c(C(=O)C(C)(C)C)s2)c(=O)n(C)c1=O 2659386 IYYMLWAAVHGKRV-UHFFFAOYSA-N 475.014 4.458 0 40 JIAB CCOc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 2662786 MNCSQNIMIVBZJN-UHFFFAOYSA-N 489.619 4.481 0 40 JIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1C 3215909 WHBXLKXNKJFLOK-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2c(C)noc2C)c1 3247502 GPLNSIMFPJYBKB-UHFFFAOYSA-N 464.927 4.136 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NCCOC(=O)c3ccc(Br)o3)cc12 3256607 DLCDPJCTVFLHLM-UHFFFAOYSA-N 474.336 4.338 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C 3269191 JIBYYBFDPOWLPJ-KRWDZBQOSA-N 469.390 4.335 0 40 JIAB aggregator COc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 3287102 JKLDVOUOFWQYRA-VWLOTQADSA-N 480.586 4.093 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCC(C)CC4)nnc23)c1 3349168 WVYFAGQPPDQEEP-UHFFFAOYSA-N 461.591 4.001 0 40 JIAB CCOc1ccc(-n2c(CNC(=O)c3ccco3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 3632724 AAIHLDZLLZLXRZ-UHFFFAOYSA-N 491.573 4.228 0 40 JIAB CCOc1ccc2nc(Cl)c([C@H]3CC(c4ccc(OC)cc4)=NN3S(C)(=O)=O)cc2c1 4199629 YFXLHZSOTOKOHE-OAQYLSRUSA-N 459.955 4.406 0 40 JIAB O=C(COC(=O)c1cccc(NS(=O)(=O)/C=C/c2ccccc2)c1)N[C@@H]1CCCc2ccccc21 4593801 LEGJGMHKKFZHSH-YFDWJFFGSA-N 490.581 4.450 0 40 JIAB O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 6076529 CQMFBTVOBDDUTJ-UHFFFAOYSA-N 475.320 4.200 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)Nc1cccc(C)c1 6078337 NSVDGBZEOHKZQD-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)s2)cc1OC 8601138 MJOCVBACERLEDI-UHFFFAOYSA-N 472.563 4.134 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cc(Cl)ccc2Cl)ccc1C 8686953 RFGCLRZJOGEICA-UHFFFAOYSA-N 451.397 4.133 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccncc1)C2=O)C(=O)Nc1cccc(Cl)c1Cl 8687701 YWQCZZFUOKBMFA-CYBMUJFWSA-N 498.322 4.369 0 40 JIAB CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8743049 UTDURWLZPZIGBP-XPNTWCBSSA-N 494.592 4.056 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1 8746711 UVKXMSAZSPTMNL-UHFFFAOYSA-N 454.932 4.105 0 40 JIAB C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)C1=O 8757376 VQYGHKLAJROGCM-LVXARBLLSA-N 475.932 4.274 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(COc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1 8966105 HRRNFHWSUGZYAG-UHFFFAOYSA-N 470.547 4.294 0 40 JIAB Cc1cc(O)c(-c2[nH]nc3c2[C@@H](c2ccc(Br)cc2)N(CCO)C3=O)cc1Cl 9243701 SMNZPZWTIHDQDJ-LJQANCHMSA-N 462.731 4.044 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2cccc(C)n2)cc(OC)c1OC 9282680 BKDHSPDIPUNNMX-JOCHJYFZSA-N 458.470 4.272 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295194 XZQHEFPZBIWVBC-YADHBBJMSA-N 461.522 4.394 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)c(C)c1 9450914 ZWJBHMGJQWICJV-UHFFFAOYSA-N 467.986 4.358 0 40 JIAB Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nnc1[C@@H]1COc2ccccc2O1 9465255 UNSWDCLIHVSHRI-FQEVSTJZSA-N 452.580 4.247 0 40 JIAB CCc1nc2ccccc2c(C(=O)OCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CC)c1C 9468492 UFOMWZKFQCQYPL-UHFFFAOYSA-N 480.590 4.083 0 40 JIAB CN1CCN(c2ccc(Cl)cc2NC(=O)Cn2cnc3sc(-c4ccccc4)cc3c2=O)CC1 9469603 LTSLXWBOYOYSHS-UHFFFAOYSA-N 494.020 4.169 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9513475 LMUWOUUPWUOEKI-VWLOTQADSA-N 482.005 4.440 0 40 JIAB CC[C@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9515720 CEGQBRZYVJKYIE-FQEVSTJZSA-N 486.634 4.076 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1)c1cccs1 9553890 YXNODUJVORESEU-UHFFFAOYSA-N 484.340 4.406 0 40 JIAB COc1ccc(-c2nc3scc(CCNC(=O)c4cccc(C(F)(F)F)c4)n3n2)cc1OC 9568930 RQWIOIGJSLXGBE-UHFFFAOYSA-N 476.480 4.466 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccc(F)cc1F 9583685 UANOUUZGEIEIMP-UHFFFAOYSA-N 481.528 4.269 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccc(N2CCCC2=O)cc1 9641943 LUDVWFHHWSQJSX-UHFFFAOYSA-N 459.531 4.385 0 40 JIAB O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)c1ccc(Br)cc1 9672331 ICVYJHTZNYOAQG-UHFFFAOYSA-N 496.360 4.057 0 40 JIAB Cc1nn([C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21 9721402 NTXWHGIDCGSKCE-AUSIDOKSSA-N 478.618 4.006 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccnc2)cc1 9763776 IBQDCXVMBVFXQB-HSZRJFAPSA-N 490.585 4.020 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc21 9798134 OVPRUAZHRLPBMH-UHFFFAOYSA-N 494.598 4.215 0 40 JIAB CCc1ccc(C(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(OC)c(OC)c2)cc1 9804819 NGLOKDXIAGZIPR-QHCPKHFHSA-N 475.541 4.033 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 11914231 GWZIOKHSYIVDCS-JRQNUCDBSA-N 469.534 4.323 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccc(C(C)(C)C)cc3)n1CC)n2C 12531976 ASTGZTXBUAMQFG-UHFFFAOYSA-N 495.653 4.092 0 40 JIAB O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 12566155 SMBSRSMGCMICOY-UHFFFAOYSA-N 464.949 4.299 0 40 JIAB CCCSc1nsc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 12632982 OGRKRZHGSLLDOT-UHFFFAOYSA-N 461.034 4.121 0 40 JIAB CCc1c(C)sc2nc(S[C@@H](C(=O)NC(N)=O)C(C)C)n(-c3cc(C)ccc3C)c(=O)c12 12807370 RTTRBEZCDQUEDS-GOSISDBHSA-N 472.636 4.246 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CCc1ncc(-c2ccc(F)cc2F)o1 12853182 DDJSXUSKGKEXLC-UHFFFAOYSA-N 478.293 4.412 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2ccc3c(c2)OCO3)cc1 13117435 DXGPQEVFYRQASL-UHFFFAOYSA-N 461.518 4.137 0 40 JIAB COc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@H](C(=O)NC(C)C)c2ccc(F)cc2)c1 13501353 ZMFHGBSQCZHYOR-SANMLTNESA-N 492.551 4.247 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506530 DNZZSYWPIYAVHS-XMMPIXPASA-N 494.592 4.235 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 13898227 ZBDPNKNIOROQQS-IBGZPJMESA-N 479.602 4.433 0 40 JIAB CCc1ccc(N(CC(=O)NCCc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 14153415 ZRIONUZNYIQJHE-UHFFFAOYSA-N 466.603 4.120 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2C)c1 14155367 BSMKKXDHUVDQOB-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 14155852 GHOGAHVPRRAOIG-MRXNPFEDSA-N 473.035 4.300 0 40 JIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14276977 JQHBBBRLWAOZIK-PKNBQFBNSA-N 495.004 4.422 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3C[C@@H]4CCC[C@H](C3)C4=O)cc2)cc1C 14700226 ATACMKBHVPFNEM-YOFSQIOKSA-N 455.576 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(Br)cc2)cc1 15391080 OXHMNJZPQGNXGV-KRWDZBQOSA-N 467.385 4.030 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16001261 NJXYULHSTSKAPV-UAKAABGRSA-N 470.356 4.041 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(C(=O)O)cc4)c(O)c3)C2=O)cc1 16292290 NZBQLDVXQAYYDG-MTJSOVHGSA-N 458.470 4.071 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCc1ccccc1 16752611 NICPOGCDALHVJX-VWLOTQADSA-N 471.509 4.308 0 40 JIAB C[C@H](Sc1nn(-c2ccc(Cl)cc2)c(=S)s1)C(=O)Nc1cccc(S(N)(=O)=O)c1 16766564 FLEYZQHMQGIIQO-JTQLQIEISA-N 487.053 4.083 0 40 JIAB Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 16957079 BQKBMEDLKSZPCJ-FQEVSTJZSA-N 460.965 4.314 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1 18831254 UOXKQOAFNIFTTL-UHFFFAOYSA-N 455.045 4.468 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19820346 IDVBQLBDOSBUOV-RPWUZVMVSA-N 485.540 4.369 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 20022096 SHLXPIADKRIRFB-HXUWFJFHSA-N 494.613 4.401 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 20111145 MJOQHDUTCRYKFT-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB CCCn1c(SCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)nc2ccccc2c1=O 21249723 WXMGULJURLJMCU-UHFFFAOYSA-N 499.662 4.109 0 40 JIAB Cc1cc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)no1 21665812 VAQWMNKFSKSKQI-HNNXBMFYSA-N 459.458 4.153 0 40 JIAB CC[C@H](c1nc2c3c(C)c(C)n(-c4cc(C)ccn4)c3ncn2n1)N1C(=O)c2ccccc2C1=O 21801636 OXBIAZNCVFGIOK-LJQANCHMSA-N 465.517 4.136 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C[C@@H](O)COc1ccc(C(C)=O)cc1)CC2 22130672 LQOXGXHYMADDCP-LXFBAYGMSA-N 461.558 4.294 0 40 JIAB C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCN([C@H](C)c2nc(-c3ccc(Cl)cc3)no2)CC1 22914754 LEUSCTSEXLDSJU-LSDHHAIUSA-N 475.927 4.374 0 40 JIAB COc1cccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 23128237 UWUVQHPXAPEJSJ-LJQANCHMSA-N 476.558 4.027 0 40 JIAB C[C@@H]1CCc2c(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)csc2C1 25055800 AMDVEFFGACLERN-CQSZACIVSA-N 472.554 4.038 0 40 JIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@H](NC(N)=O)c1cccc(Oc2ccccc2)c1 26620233 UEIXDULMQYLGDM-SANMLTNESA-N 487.604 4.277 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3CCC[C@@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCC1 30751610 JUPUHXYMDAUVOL-HXUWFJFHSA-N 485.650 4.354 0 40 JIAB Cc1cc(C)n(-c2ccc(C(=O)OCc3nnc(-c4c(-c5ccccc5)noc4C)o3)cn2)n1 32912303 HDCJUFYOTPUNHK-UHFFFAOYSA-N 456.462 4.255 0 40 JIAB C[C@@H](NC(=O)CSc1nc2ncccc2c(=O)n1C[C@@H]1CCCO1)c1ccc2ccccc2c1 32927128 LLRQJLRDOOHTRU-UTKZUKDTSA-N 474.586 4.093 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 33010833 MHDCEMHEHWUTIV-UHFFFAOYSA-N 464.978 4.461 0 40 JIAB O=C(CSc1nccn1-c1cccc(C(=O)NCc2ccccc2)c1)NCc1ccc(F)cc1 33264930 BVEFHCVNWIKVML-UHFFFAOYSA-N 474.561 4.350 0 40 JIAB COc1ccc(CNC(=O)c2ccc(Oc3nccnc3N3CCC(C)CC3)cc2)cc1OC 33296693 GFLUXTHUODBIHD-UHFFFAOYSA-N 462.550 4.452 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCCOc3ccccc3)n2-c2ccccc2)cc1 35317765 QGFKABGDRVJILZ-UHFFFAOYSA-N 460.559 4.377 0 40 JIAB CCc1cccc2c1NC(=O)[C@]21[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35374674 HCYSFJZVTUJFJS-FKPFRUIKSA-N 495.554 4.403 0 40 JIAB CC[C@@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C12CC3CC(CC(C3)C1)C2 36752450 OVNRNHVVYQRTQH-OIBAJTQMSA-N 460.640 4.205 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 36858819 YREZSDQUVMSSQK-MRXNPFEDSA-N 471.542 4.332 0 40 JIAB O=C(N[C@H](Cc1ccc2c(c1)OCCCO2)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320912 WXJNJVQWAQSHJH-HSZRJFAPSA-N 459.498 4.382 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccc(CN2CCCC2)cc1 44872095 BMIDHWYAUHQRMY-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)S(C)(=O)=O)c1 44880609 YBOGIBDUMCCLQR-UHFFFAOYSA-N 477.586 4.340 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)NCCc1c[nH]c2ccc(Cl)cc12 54360588 ARQAPMQAGDBNLL-OCKHKDLRSA-N 457.914 4.356 0 40 JIAB COc1c(C)c2c(c(OC)c1C/C=C(\C)CCC(=O)Nc1nnc([C@H]3CCCO3)s1)C(=O)OC2 62001681 PJTUTBYPBJUETP-SDSFWRRZSA-N 487.578 4.293 0 40 JIAB biogenic CC(=O)c1cc2c(cc1NC(=O)CSc1nc3ccsc3c(=O)n1-c1ccccc1F)OCO2 67216243 FSMLDEIUXAJGPE-UHFFFAOYSA-N 497.529 4.248 0 40 JIAB CC(C)c1ccc(-c2cc3c4nn(Cc5ccc(N6CCCC6=O)cc5)c(=O)n4ccn3n2)cc1 67260570 KPRHNBHHLLHQER-UHFFFAOYSA-N 466.545 4.109 0 40 JIAB COc1ccc(OC)c(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c1 67260974 IAOQGYUPKXCDCW-UHFFFAOYSA-N 474.561 4.010 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccncc4)no3)c3ccccc32)cc1 67318094 INWUXQYDQOUZCY-UHFFFAOYSA-N 467.485 4.151 0 40 JIAB C[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cc(Cl)ccc1Cl 69508713 JKRAINRERUDJPU-BIBXISHDSA-N 451.331 4.493 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@@H]3C2=O)cc1 96178814 HNJRRLPWIAKGJM-ACRUOGEOSA-N 466.877 4.161 0 40 JIAB COc1cc(C(=O)OCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)ccc1OCc1c(C)noc1C 101473563 XIAFPVAUUINZED-BCHFMIIMSA-N 470.566 4.463 0 40 JIAB CC(C)(C)OC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@@H]1c1ccc(Br)cc1 101660679 XYXFTTCWUASWPB-SCYDXJQRSA-N 483.399 4.172 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1C[C@H]3O 118930383 RYUNWMNMODIREU-MYONRZHCSA-N 464.643 4.108 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccccc2OCc2ccc3ccccc3c2)C1=O)N1CCOCC1 214629825 MNXBOIPBQKGJHK-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1C 222756946 PLYGYGZFDAGLLC-UHFFFAOYSA-N 450.582 4.289 0 40 JIAB O=C(NCc1ccc2ccccc2c1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 222813892 CFZVSEVWBWJKSX-QFIPXVFZSA-N 456.995 4.351 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 222862389 GXLXHTKQEIHQTL-SANMLTNESA-N 472.566 4.254 0 40 JIAB CCCOc1ccccc1CCCNC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 222919216 VZOWAYBICCGTLB-UHFFFAOYSA-N 460.640 4.387 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C(=O)N1CCC(C)CC1 222950250 FCLCOPKVQZJZRC-IBGZPJMESA-N 470.635 4.486 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 223350867 NQAGFWMERCETHF-PMACEKPBSA-N 450.988 4.078 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223928621 YRAPBZUTVQSXAQ-INIZCTEOSA-N 475.383 4.054 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 224367763 RURNIZSJFIPHOF-UHFFFAOYSA-N 499.858 4.003 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 224547717 KUIFCRWLYRFWLO-QHCPKHFHSA-N 470.610 4.369 0 40 JIAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccc(C)cc2)cc1 224595991 KNSHQQWBWNBQJM-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2C)cc1 224997354 SAUVXNXRQHBBBR-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB O=C1CC2(CCN(S(=O)(=O)Cc3ccccc3F)CC2)Oc2c1cccc2C(F)(F)F 225827773 RXQQVXWPDKMERD-UHFFFAOYSA-N 457.445 4.174 0 40 JIAB C[C@@H]1COC[C@@H](C)N1CN1C(=O)[C@@]2(SCC(=O)N2c2ccc3ccccc3c2)c2ccccc21 230105806 RQPWZKPRWDFAEG-KFDHSVMUSA-N 473.598 4.186 0 40 JIAB O=C(CCc1ccccc1)N1C[C@@H]2CCCCN(C(=O)c3cccc(Cn4ccnc4)c3)[C@@H]2C1 257209548 BQVMPTWCXONOBL-IZZNHLLZSA-N 456.590 4.017 0 40 JIAB Cn1cc(-c2cc(C(=O)N3CCCC[C@@H]3c3nc(N)ncc3-c3ccc(F)cc3)ccn2)cn1 257248694 JEURPGODMRPTRR-JOCHJYFZSA-N 457.513 4.028 0 40 JIAB CC(=O)Nc1cc(NC(=O)CN2CCC([C@]3(C)CCCCN(C(C)C)C3=O)CC2)ccc1C 257260601 LDNINKJHEHGPKP-SANMLTNESA-N 456.631 4.031 0 40 JIAB COc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 260712838 KJDCAFZCXIVFKP-QGZVFWFLSA-N 473.618 4.038 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1 260773239 ZWGHWVRECKXRGB-WMZHIEFXSA-N 474.623 4.096 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3csc(C)n3)c2)C1 260783928 UNZIGBWWQOINSW-IBGZPJMESA-N 485.631 4.475 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408606916 PJASVRHIAZHDIG-LLVKDONJSA-N 450.866 4.063 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(F)cc1 408642201 DSTHRWNWGAFGIR-CALCHBBNSA-N 475.303 4.324 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Br)c(Cl)c1 408643695 BTSARJIKGSCKEC-UHFFFAOYSA-N 495.178 4.102 0 40 JIAB COC(=O)c1ccc(/C=C2/SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1 408727257 YBCGRDFWOQYOST-MHWRWJLKSA-N 494.310 4.184 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 408984841 NBMDZLPLLBEIRC-BSWISCRUSA-N 489.622 4.325 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 409061086 UXOIKCTVUPQOAF-MAEDJNRBSA-O 483.773 4.119 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409141143 HPISUESHBNVVDL-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2C)n1C 409345204 KYLIWVNQGPTREQ-UHFFFAOYSA-N 476.558 4.373 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(F)c2)cc1Cl 409387993 BSSXLLYIUYAGTF-UHFFFAOYSA-N 476.957 4.360 0 40 JIAB CC(C)CC(=O)N1CCCN(c2ncccn2)CCN(Cc2nccs2)Cc2ccccc21 643563008 CADSVIDTEVPEQT-UHFFFAOYSA-N 464.639 4.225 0 40 JIAB Cn1ccnc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570845 SVIBPESKYSYRPL-UHFFFAOYSA-N 450.627 4.160 0 40 JIAB CN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccccc3F)C[C@H]2Oc2ccccc2C1=O 643582370 WDUYZFQCORZEOK-CLJLJLNGSA-N 482.596 4.469 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(C(=O)c1ccc(Cl)cc1)CC2 1549168803 ZFYCHICHMFWBBH-QFIPXVFZSA-N 467.997 4.051 0 40 JIAB Cc1nc(C[C@@H]2CCCN(C(=O)C(C)(C)NC(=O)OC(C)(C)C)C2)cc(Nc2ncc(C)s2)n1 2037834997 QCFLDNGXVUGOAP-KRWDZBQOSA-N 488.658 4.378 0 40 JIAB COc1ccc2c(c1)OCCN(Cc1scnc1C)CCCC[C@@H]1[C@H](OC)CCCN1C2=O 2037985341 GSARJVJWRSQWKI-FGZHOGPDSA-N 473.639 4.145 0 40 JIAB COC(=O)c1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 921668 UCBUXHJSGQGOLP-XMMPIXPASA-N 472.545 4.100 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(O)c1 1351788 ABASPDXXGVZLIQ-ISKFKSNPSA-N 490.537 4.277 0 40 JIAB CCOc1ccccc1C(=O)NCC(=O)OCC(=O)Nc1ccc2c(c1)c1ccccc1n2CC 2618331 BBFATKYQTSJVAI-UHFFFAOYSA-N 473.529 4.125 0 40 JIAB COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(OC)c(OC)c1 2699078 NNURGZKPRRDMNE-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nc2cc(S(=O)(=O)N(CC)CC)ccc2o1 3262756 HFCDXHDBMFOKAQ-UHFFFAOYSA-N 461.609 4.460 0 40 JIAB CCc1c(C(=O)OC)c2cc(NS(=O)(=O)c3ccccc3)ccc2n1S(=O)(=O)c1ccccc1 6142906 NMYRREQKDUGDGY-UHFFFAOYSA-N 498.582 4.028 0 40 JIAB CC1CCN(C(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)CC1 6144236 NQHJPLCGSHBBFB-UHFFFAOYSA-N 451.954 4.033 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)N2CCC(C)CC2)cc1 6442569 GILRNSHEMOYEJD-RUZDIDTESA-N 472.593 4.010 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1)OCO3 6445100 IWEQDOQWOKOOKS-UHFFFAOYSA-N 462.506 4.190 0 40 JIAB COc1ccc(CCNC(=O)Cn2c(=O)nc(-c3ccccc3)c3cc(Cl)ccc32)cc1OC 8609085 HMTWVZZRPMHDRP-UHFFFAOYSA-N 477.948 4.093 0 40 JIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 8721092 GEFPRFXVYUNLNU-NRFANRHFSA-N 487.585 4.110 0 40 JIAB COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(C)cc3)n2)cc1 8852838 RTLUABGGGJILLZ-UHFFFAOYSA-N 455.605 4.092 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c(C)cc(C)cc23)c1 9128900 CNQLVNNSKDYHDH-PMZDYUJOSA-N 451.567 4.131 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2)cc1Br 9237793 VNCOFFLQHKCZIW-ROUUACIJSA-N 474.384 4.064 0 40 JIAB O=C(CN1CCCC[C@@H]1c1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9314400 SFBUYFRKOXORLW-OAQYLSRUSA-N 484.647 4.247 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)c2nnc(-c3cccs3)o2)nnc1N1CCOCC1 9513463 HPABYMOBDBHPKK-OAHLLOKOSA-N 454.581 4.377 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N[C@H](c1ccccc1)c1cccs1 9594738 ONXAMYFECGVJCX-RUZDIDTESA-N 481.577 4.449 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(C)=O)ccc1OC 9632418 KXMWRPSQCLBKFN-UHFFFAOYSA-N 466.559 4.361 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nncn3-c3ccccc3F)[C@H](c3ccco3)C2)cc1 9790303 NVYJGEPZSNVMIB-NRFANRHFSA-N 477.521 4.478 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Br)ccc21)Nc1ccccc1 9856783 ATXNOENUMGRMIB-UHFFFAOYSA-N 497.370 4.236 0 40 JIAB O=C(CCn1ccc2ccccc21)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9909156 KVWABYQKWZLABY-UHFFFAOYSA-N 477.542 4.242 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2-c2ccccc2)c1 10076391 UPDDYKFIFFJZRD-SIKLNZKXSA-N 477.634 4.293 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 10295706 FVUKJTXTLXTHFO-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 10444947 ILPYIDGGIQWGPW-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1 10449103 LCNAOGFLJJOMCY-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)Cc4cnn(-c5ccccc5)c4)cc3C2=O)cc1 10677328 CKTNYYRZHZMVKJ-UHFFFAOYSA-N 480.524 4.344 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2ccccc2c1 11666272 BBCFQBXTOLACBF-UHFFFAOYSA-N 488.594 4.454 0 40 JIAB O=C(CCc1ccccc1)NC(NC(=O)NCCc1ccccc1)(C(F)(F)F)C(F)(F)F 12376255 OICLPBRVIWPIJE-UHFFFAOYSA-N 461.406 4.098 0 40 JIAB CCc1ccc(NC(=O)c2cc3cccc(OC)c3o/c2=N\NS(=O)(=O)c2ccccc2)cc1 12437587 QZZRZGJTGBTZNP-RFBIWTDZSA-N 477.542 4.050 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1nn(-c2ccccc2F)c(C)cc1=O 12485083 QNBMEJAFEDYZEQ-UHFFFAOYSA-N 477.323 4.088 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3ccco3)c2)cc1Br 12526295 UCGGNDRVIQUGCU-UHFFFAOYSA-N 451.298 4.104 0 40 JIAB COc1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccccc3)c2)cc1F 12589335 OIHKHCLOUNYCQQ-UHFFFAOYSA-N 463.914 4.323 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)c(Cl)c2)Cc2ccco2)cc1 12730478 ANYQKVWSNYUALC-UHFFFAOYSA-N 496.372 4.374 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@H](C)Sc1nnc(-c2ccc(OC)cc2)n1CC 12776515 RCOVVVSDQZPNEA-KRWDZBQOSA-N 481.622 4.114 0 40 JIAB O=S(=O)(NCc1ccc(CN2CCOCC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12997332 XRQOFTLDIOLUQZ-UHFFFAOYSA-N 482.446 4.035 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)NCCc3c[nH]c4ccccc34)c2C)cc1 13003274 KTMZCSJJDLRZOG-OUKQBFOZSA-N 470.573 4.253 0 40 JIAB O=S(=O)(NC[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1)c1ccccc1 13028345 JKQQTHFVKJXKKP-HXUWFJFHSA-N 471.995 4.128 0 40 JIAB C[C@@H](NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccc(Cl)c1 13058083 CKRZJGZZIUZXAA-CYBMUJFWSA-N 461.315 4.407 0 40 JIAB O=C(OCC(=O)N1CCc2ccccc21)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 13146024 MKZINCKTTQZXEY-UHFFFAOYSA-N 476.488 4.387 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1 13721300 MDGUQYKJYRINGE-UHFFFAOYSA-N 455.558 4.174 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)ccc1C 14158343 POXFZFIMQZYXGB-UHFFFAOYSA-N 468.535 4.382 0 40 JIAB CC(=O)c1sc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)nc1-c1ccccc1 14657925 MZCMPCPWNLSVRM-UHFFFAOYSA-N 463.540 4.313 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCC2 15092401 LJKMRWJLJDJZLP-QGZVFWFLSA-N 461.027 4.497 0 40 JIAB COc1ccc([C@@H]2C(=O)N(c3ccc(OC)cc3OC)CC(=O)N2c2ccc(Cl)cc2)cc1 15412653 IJWCJJVOUPEUJI-XMMPIXPASA-N 466.921 4.487 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)NC[C@H](c2ccccc2)N(C)C)cc1OC 15918967 GICJBZCSUSKIHY-JOCHJYFZSA-N 493.629 4.467 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1cccs1 16700055 AWOFZOTXCZEFJB-SRKIZSPNSA-N 496.997 4.383 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc3c(c2)OCO3)cc1OC 17320726 GIQIAGRUQLIMCO-UHFFFAOYSA-N 457.486 4.215 0 40 JIAB Cc1ccc(C([C@@H]2C(=O)N(C)N=C2c2ccccc2)[C@@H]2C(=O)N(C)N=C2c2ccccc2)cc1 18156664 ADPNQJYSAMRHJI-ZEQRLZLVSA-N 450.542 4.064 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccnn2Cc2ccc(C)cc2)ccc1Cl 18949071 COZYAFIYULTBFZ-UHFFFAOYSA-N 460.987 4.176 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(Cc5ccccc5)CC4)nc3C2)cc1OC 19913680 UARHQZKJXRGULB-QFIPXVFZSA-N 472.589 4.037 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1 19929329 MEIDYKKFKRWHBB-UHFFFAOYSA-N 464.341 4.459 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(Cl)cc2)cc1C 20009187 BYKJFNATHLHGHZ-JPYJTQIMSA-N 487.021 4.424 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)cc(C)c1 20009561 MSHJUOSRGKMWDD-NRFANRHFSA-N 472.994 4.494 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 20015437 BRNXLNJZGIFWOG-CYBMUJFWSA-N 461.436 4.354 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20020215 NGUQEMGYHNVBHJ-SFHVURJKSA-N 454.548 4.061 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 20111181 AOWDPPVVRCROQA-RUZDIDTESA-N 482.602 4.475 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)cc(OC)c1OC 20153496 RJRSNTRTBJWPQG-UHFFFAOYSA-N 476.938 4.245 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)NCc3cccnc3)cc2c1 20448254 YLVJILPYVCONAD-UHFFFAOYSA-N 481.599 4.368 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1 20460938 DRQIJVKDOUQNLY-SFHVURJKSA-N 460.596 4.006 0 40 JIAB COc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4CC(=O)N(c5ccc(OC)cc5)C4)c3)n2)cc1 20900053 YJUOZGNFMLBMKU-IBGZPJMESA-N 484.512 4.412 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2cccc(OCC)c2)CC1 21577512 IALCPYMVBSZGCE-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 22527136 NJGYMIUNJOUHBT-UHFFFAOYSA-N 466.987 4.219 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)C2CCCCC2)cc1OC 22535696 KUEIKROJBMBISS-QGZVFWFLSA-N 478.586 4.044 0 40 JIAB O=c1cc(CN2CCN(Cc3ccc(-c4ccccc4Cl)s3)CC2)nc2sccn12 24764651 JWBLVYGXEBBRCU-UHFFFAOYSA-N 457.024 4.456 0 40 JIAB COc1ccc(CCC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1Br 24833180 PACKAQRXUKAEOG-UHFFFAOYSA-N 469.382 4.042 0 40 JIAB CC(=O)c1cc(C)ccc1OC(=O)c1nc(S(=O)(=O)Cc2cccc(C)c2)ncc1Cl 32624105 IFUQFBDLHVKCEO-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 32768524 VVILTHBSIHRDEZ-HSZRJFAPSA-N 467.591 4.072 0 40 JIAB CCn1c(SCCS(=O)(=O)c2ccc(Br)cc2)nnc1-c1cccs1 32865367 CIAYWRDLSSBKHB-UHFFFAOYSA-N 458.428 4.355 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl 32999525 OMDLLCOTEWMYKX-BUHFOSPRSA-N 497.958 4.432 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(OC)cc2)n1CC 34767252 NPSIBCQNTSOHKW-QGZVFWFLSA-N 481.622 4.399 0 40 JIAB CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)O)cc2)C(=O)N[C@@H]1c1ccccc1OC(F)F 39996829 WJZDAQSJOUVETK-LJQANCHMSA-N 460.433 4.090 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)nc1O 44803196 NDTXUUDMRSTTMD-LBPRGKRZSA-N 457.943 4.284 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2[C@@H](C)NC(=O)OC(C)(C)C)c(Br)c1 48332785 NVUXWCMRXADZQA-ZBFHGGJFSA-N 461.422 4.214 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2)CC1 57316503 IVTJNAXFNYYODP-UHFFFAOYSA-N 473.042 4.090 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)c1 64774580 XYTKJSWEDPZJND-UHFFFAOYSA-N 451.552 4.186 0 40 JIAB COc1cc([C@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)c(OC)c2c1OCO2 66091498 IJCFBPGPJOLKPS-OALUTQOASA-N 489.532 4.158 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 67190030 ZVJVAEXKSHUNMF-UHFFFAOYSA-N 494.988 4.483 0 40 JIAB Cc1ccccc1-c1cc(NC(=O)Cc2csc(N3CCNC3=O)n2)n(Cc2ccccc2)n1 72230560 DEKKJDQMDFXUIC-UHFFFAOYSA-N 472.574 4.074 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4C)[C@H]3c3ccc(F)cc3)C2=O)cc1 102914526 BWFLKAYZLZOWIC-KMDXXIMOSA-N 474.488 4.362 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2)c1 205712540 SOZSPUTYGKOYRE-UDWIEESQSA-N 468.531 4.000 0 40 JIAB COc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 222957130 RXEKDPFUGHTNRW-JTQLQIEISA-N 487.390 4.145 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc2c(c1)CCC2 223170409 VPIAYBRCEYFBFO-ZDUSSCGKSA-N 474.932 4.491 0 40 JIAB O=C(NCCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421340 PFEBGTMSYUWRIZ-RUZDIDTESA-N 450.966 4.151 0 40 JIAB COc1cc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)c(OC)cc1Cl 223546987 NEOWLVOOIFLDRV-UHFFFAOYSA-N 454.976 4.159 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)COc1cc(OC)cc(OC)c1 224396166 RLIFZHPLXCHQHK-XMMPIXPASA-N 472.557 4.088 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c(C)c1 224647402 BUMDMGACMIZXKP-UHFFFAOYSA-N 451.592 4.474 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224825136 MPFZVBSXVMZDID-IBGZPJMESA-N 478.058 4.105 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 225628648 JTILFRMRPHIUQF-UHFFFAOYSA-N 486.375 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SCC(C)C)s2)c2ccccc2)cc1 225816931 UZNLUPHBODSOPX-UHFFFAOYSA-N 476.649 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc(C(F)(F)F)cc2O3)cc1C 225822802 CBGWQVNFKNDWIW-UHFFFAOYSA-N 469.481 4.211 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(Sc4ncccn4)n3)CCOCC2)cc1 226002511 TWIOCJIVTCTIOF-UHFFFAOYSA-N 491.017 4.245 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@H](C(=O)Nc2ccc(Cl)cc2)N2N=Cc4ccccc4[C@@H]32)c(C)c1 247862250 GRWNEPCWOQKFMU-FQUZAXHOSA-N 498.970 4.474 0 40 JIAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 248245072 QBYUNVOYXHFVKC-ZLAJFZNASA-N 483.715 4.427 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3noc4c3CCCC4)C[C@H]21 257252471 JUXYZIFFJWMDOF-FEDNAFIGSA-N 480.561 4.322 0 40 JIAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2ccccc2OC(F)F)C[C@@H]1Oc1ccc(F)cc1 257256567 KMAMZZWGWUSICJ-XUZZJYLKSA-N 466.500 4.296 0 40 JIAB CCCOc1ccc(CC(=O)O)cc1[C@H]1C[C@](C)(NC(=O)CCO)C[C@@H](c2ccc(F)cc2)O1 257297169 RGEPUPWVLHDZFS-PPJWLVRDSA-N 473.541 4.092 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1C 408581374 SPUVJOUPRISXBG-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CCn1c(S/C(=C\c2cccc(OCC(=O)O)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631254 CPJRSCUZMJYAPY-BOPFTXTBSA-N 459.911 4.300 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1C 408651652 NRVIHZGGLNKSTK-LJQANCHMSA-N 477.538 4.363 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)CC1=O 408659601 WAWSIOXGLUKGTR-KRWDZBQOSA-N 481.888 4.240 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)no1 408668609 MHYWPPFBOYKAPJ-UHFFFAOYSA-N 492.315 4.983 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(C)cc2)cc1 409058616 UAGVGJPOOZJILN-KAYWLYCHSA-O 469.609 4.166 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2)n1C 409347387 PUWZJMKWUFLLDE-LJQANCHMSA-N 457.987 4.326 0 40 JIAB CC(=O)NCCCOc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1 585280259 LBWIQYQSNXDVSG-MHZLTWQESA-N 454.611 4.004 0 40 JIAB CC(=O)N1CCCCCCCN(C(=O)CCc2ccc3c(c2)n(C)c(=O)n3C)Cc2ccccc21 643553288 JESAJGYPGNFHOQ-UHFFFAOYSA-N 476.621 4.155 0 40 JIAB COCc1ccccc1CNC(=O)c1cccc2c1CN(CCC(C)C)CC(=O)NCCCCCO2 643571058 UDOQRWBMGKMSGM-UHFFFAOYSA-N 495.664 4.290 0 40 JIAB O=C(N[C@@H]1CCN(c2c(F)cccc2F)C1=O)c1ncoc1-c1cccc(C(F)(F)F)c1 1127016654 ACCVIIBEJXVFPN-OAHLLOKOSA-N 451.351 4.174 0 40 JIAB Cc1nn(CC(=O)N2Cc3ccccc3NC(=O)[C@@H]2C)c2nc(C(C)C)cc(C(F)(F)F)c12 1532165233 YWSXMMWJVICFEJ-AWEZNQCLSA-N 459.472 4.251 0 40 JIAB CC1(C)[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)C1CCCC1 1772594431 MUWWKLNFVACRTD-BWKNWUBXSA-N 450.627 4.260 0 40 JIAB CCOc1cccc2c1O[C@@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CC1CCC1)C3 2037875638 YMDYZGLUWIBHRS-CYSDGLOUSA-N 457.567 4.198 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1 639730 NUTSGRIWWAINAL-INIZCTEOSA-N 481.501 4.180 0 40 JIAB COc1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959931 GRNHUWHGOYODQD-UHFFFAOYSA-N 461.905 4.379 0 40 JIAB CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3c(c1)n(C)c(=O)n3C)c1ccccc12 1320759 QYZMHWZEWFHMIR-UHFFFAOYSA-N 463.515 4.088 0 40 JIAB CC(C)c1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)C(C)C)cc1 1376315 WPULGPYJFIWTAR-SANMLTNESA-N 473.577 4.442 0 40 JIAB CCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc(C)cc3)ccc12 2148785 SJLDTZFEEPBZGW-OAQYLSRUSA-N 471.575 4.271 0 40 JIAB biogenic CSc1nc(N(C[C@@H](C)O)C[C@@H](C)O)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 2405806 ZCPNFNOWPYSWDE-ZIAGYGMSSA-N 460.669 4.217 0 40 JIAB Cc1c(Cl)cccc1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccncc1 2621980 UDJYFQSNJNFPSQ-UHFFFAOYSA-N 478.965 4.121 0 40 JIAB CCOC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c2ccc(NS(=O)(=O)c3ccccc3)cc12 3067220 FTLJCIOQZFVAQC-UHFFFAOYSA-N 498.582 4.164 0 40 JIAB COC(=O)c1c(NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)sc2c1CCCCC2 3337891 CWCALSSWYOLTGH-UHFFFAOYSA-N 489.638 4.269 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Oc2ccccc2)cc1 3554075 APIQDEXWOFWIKZ-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB Cc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2-c2ccc(-c3ccccc3)cc2)cc1 4259491 UXGVJRROSVORFA-ZYQDXHPFSA-N 483.528 4.272 0 40 JIAB biogenic,in-vitro COc1ccc2c(C)cc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)nc2c1 6094763 BSTNJVQZMHYOFM-UHFFFAOYSA-N 471.604 4.067 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)oc2c1 8612425 IIGNZOMDRDWNPQ-OAHLLOKOSA-N 466.559 4.203 0 40 JIAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCc1ccc(C(F)(F)F)cc1 8718843 JZHOHHHLCLJJDG-UHFFFAOYSA-N 453.511 4.042 0 40 JIAB O=C1C[C@H](c2ccccc2O)Cc2nc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ncc21 8758912 DFNQEXZWUAIQLN-MRXNPFEDSA-N 468.479 4.440 0 40 JIAB Cc1nc(COc2ccc(C(=O)NCC(=O)Nc3ccc(Br)cc3C)cc2)cs1 8762593 QLWILJRRABVXRU-UHFFFAOYSA-N 474.380 4.470 0 40 JIAB COc1cc(C(=O)Nc2nccs2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 8825618 GDLURGWPYOCRSW-UHFFFAOYSA-N 451.426 4.440 0 40 JIAB CCOCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1ccc(OCC)c(OC)c1 8845541 LRSCAPXMIRQWQD-XMMPIXPASA-N 451.523 4.161 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N(Cc1ccc(F)cc1)C1CC1 8855737 SRGBGDWUYUCYLT-UHFFFAOYSA-N 484.515 4.436 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1cn(C)c2ccccc12 9095937 ASFQTWXYKWMFOV-UHFFFAOYSA-N 451.527 4.085 0 40 JIAB CS(=O)(=O)N1CCc2cc(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)ccc21 9126267 OUJKWMJDDDXPHA-UHFFFAOYSA-N 450.891 4.051 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9209201 VZZVUJGBZOLKGP-CYBMUJFWSA-N 479.587 4.296 0 40 JIAB Cc1cccc(N2CCN(C(=O)C3CCC(Cn4cnc5ccccc5c4=O)CC3)CC2)c1C 9487494 QVBGJLFRKPSJRJ-UHFFFAOYSA-N 458.606 4.169 0 40 JIAB COc1ccc(OCc2nnc(SCN3C(=O)c4ccccc4C3=O)n2-c2ccccc2)cc1 9587856 AKHIRYOBURSHEN-UHFFFAOYSA-N 472.526 4.201 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(S(=O)(=O)CCC(=O)N[C@H](C)c3ccccc3)n2)cc1 9595005 BNUKUAIFGNGKBD-OAHLLOKOSA-N 493.507 4.212 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 10186909 YQUDNGUYDYSEFQ-UHFFFAOYSA-N 496.994 4.364 0 40 JIAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)Nc1ccc(F)c(F)c1F 10650310 IXWXIWVHFHEHCM-GFCCVEGCSA-N 461.415 4.492 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Nc1cccc(NC(=O)c2ccco2)c1 10806088 RCJZPKFRNLGUJU-UHFFFAOYSA-N 489.553 4.362 0 40 JIAB CC[C@H](C)n1c(SCC(=O)NC2CCN(CC)CC2)nc2sc3c(c2c1=O)CCCCC3 11501942 XEEIEALBWNTWES-INIZCTEOSA-N 476.712 4.391 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccc(C)c1 12484032 WNVNNGQKKHGPLO-QFIPXVFZSA-N 467.591 4.459 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 12568529 LVDJGOAVJODPCC-GOSISDBHSA-N 462.575 4.046 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)Nc3ccccc3Cc3ccccc3)nn2c1=O 12600914 OFGHCZIMGLULEV-UHFFFAOYSA-N 465.604 4.165 0 40 JIAB COc1cccc(Nc2nnc(SCC(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)s2)c1 12635310 BCKKLZPZYHBOEQ-UHFFFAOYSA-N 497.646 4.325 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 12769473 JYSOTSZHYCITSS-ZEQRLZLVSA-N 477.630 4.051 0 40 JIAB CCCCCCNC(=O)CN1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 12860608 GGSSOHAHFTZPNA-RJWMVNQGSA-N 462.631 4.077 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCc3ccc(Cl)cc3Cl)C2)s1 12876120 PXHAQPJGLWIADX-HNNXBMFYSA-N 461.436 4.123 0 40 JIAB Cc1cccc(NC(=O)CN(C)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1C 12911863 JKVNLGIYTOWWKF-UHFFFAOYSA-N 486.410 4.015 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NC(=O)CNC1CCCCC1 12950908 DSXCHEMYSYSBHN-UHFFFAOYSA-N 461.609 4.126 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)nnc1-c1ccccc1F 13120903 KHOPBNJMNPZPFP-UHFFFAOYSA-N 475.549 4.282 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)N2CCCC[C@@H]2C(=O)O)nc2sc3c(c2c1=O)CCCCC3 13254542 KVRAFTMUFGNIMN-GDBMZVCRSA-N 477.652 4.256 0 40 JIAB O=C(NC12CC3CC(CC(C3)C1)C2)[C@H]1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 13563336 BONGEVOFWCCBMU-XDHFQJGLSA-N 470.557 4.191 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13584841 GNKKGLFEJWZRAB-FQEVSTJZSA-N 452.576 4.028 0 40 JIAB CC(=O)Nc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 13677520 OHRPXOBHNLPJPG-OAHLLOKOSA-N 484.405 4.132 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(F)cc3)o2)C1=O)N1CCN(c2ccccc2)CC1 13881073 KZIZAYVXAOELTF-XQNSMLJCSA-N 491.544 4.471 0 40 JIAB O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(CSc2ccccc2)on1)NCc1ccc2c(c1)OCO2 15673518 USJXNOSLZZKVGR-PMACEKPBSA-N 479.602 4.170 0 40 JIAB biogenic,in-vitro COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 15996301 OGBSPKQXOCTVAU-QUMGSSFMSA-N 480.520 4.102 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc(=O)n3cc(C)ccc3n2)sc2c1CCCCC2 16689478 CKUUUDQLGCZVIQ-CQSZACIVSA-N 486.619 4.024 0 40 JIAB COc1ccc(C2=NN3[C@H](C2)c2cccc(OC)c2O[C@@]32C(=O)Nc3ccccc32)cc1OC 16739817 RZWGFKMNJCQJCE-IBVKSMDESA-N 457.486 4.061 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1Cl 20006977 HPOULKIJNPJKQV-HXUWFJFHSA-N 458.967 4.185 0 40 JIAB CCc1nn2c(C)c(C(=O)N3CCN(c4ccccc4)CC3)nnc2c1-c1ccc(Cl)cc1 20672714 QANWZFQTQQDYJA-UHFFFAOYSA-N 460.969 4.278 0 40 JIAB COc1ccc(Nc2nnc(S[C@@H](C)C(=O)N3CCN(Cc4ccccc4)CC3)s2)cc1 22056151 ATSQSQOQBVCWMA-KRWDZBQOSA-N 469.636 4.115 0 40 JIAB CCOc1c(Br)cc(CNCCCSc2nnnn2-c2ccccc2)cc1OC 22109036 KIJLFXBIWRKUMB-UHFFFAOYSA-N 478.416 4.104 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[nH]3)[C@H]2c2cccs2)cc1 22186930 BHQVLUKOXVMKEI-IERDGZPVSA-N 478.599 4.107 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1 22233429 RGKIPLQRGQLQAY-UHFFFAOYSA-N 476.957 4.141 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cccc(Br)c2)c2sc3nc(CC)nn3c2O)CC1 22853471 UNEWYQYGKMMLJX-QGZVFWFLSA-N 493.427 4.186 0 40 JIAB CCc1nc2sc([C@H](c3ccccc3F)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854824 MCDDFKBGNZBYSX-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)c3nc(-c4ccncc4)no3)n2C[C@@H]2CCCO2)cc1 23076110 MGKGHBXMZULDMM-KXBFYZLASA-N 464.551 4.431 0 40 JIAB CCOc1cc([C@H]2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nnnn32)cc(Br)c1O 28250575 YBAOOQRGKCVPDE-IBGZPJMESA-N 499.369 4.084 0 40 JIAB O=C1COc2ccc(NC(=O)c3ccccc3C(=O)c3ccc(Br)cc3)cc2N1 29671551 ZFUXGRRJTIGNGZ-UHFFFAOYSA-N 451.276 4.263 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 30852608 AFZADQJDWGPFKI-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB O=C(Cn1c(=O)nc(-c2ccccc2)c2nc(N3CCOCC3)sc21)c1ccc2c(c1)CCCC2 32615586 NUEJPGURBXLHJA-UHFFFAOYSA-N 486.597 4.118 0 40 JIAB COc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 32616074 RYFKDSUCAZLCMI-HXUWFJFHSA-N 490.585 4.336 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3cc(OC)ccc3OC)N3CCCCC3)no2)cc1 32623074 PAYGVTZCSUOIPK-QHCPKHFHSA-N 465.550 4.324 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(NC(=O)Cc3coc4cc(C)c(C(C)C)cc34)CC2)cc1 32889495 YGTJBSJKOOSENW-UHFFFAOYSA-N 484.618 4.385 0 40 JIAB CCCCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 34828049 ZSTFXPBOVBYLJN-UHFFFAOYSA-N 458.502 4.134 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1 35528348 OECAUNGWNHQCIE-UHFFFAOYSA-N 470.529 4.140 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3)CC2)cc1 36398373 AJPJDQXZTAXFMQ-UHFFFAOYSA-N 456.608 4.110 0 40 JIAB Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)CCS(=O)(=O)c3ccccc3)ccc1O2 38943227 OZVOFTBAIYCAQG-UHFFFAOYSA-N 450.516 4.180 0 40 JIAB COc1ccc(C(=O)N[C@@H](C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)C(C)C)cc1 39656607 YFJIIQHQJVNXGN-JOCHJYFZSA-N 457.910 4.261 0 40 JIAB CCN(CC(=O)Nc1ccc(Br)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985267 HJWMCAWOORPPCK-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB Cc1cc(I)ccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44841743 FSNXTTVQGPKKLY-UHFFFAOYSA-N 498.386 4.168 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3[nH]c([C@@H]4CCCO4)nc3c2)c1 48344058 LEZYDHBESJXFIY-FQEVSTJZSA-N 476.986 4.351 0 40 JIAB COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)Nc3ccc(F)cc3)CC[C@H]1CC(=O)O)=NCC2 49590418 PQOKORVTBLIXDA-WMZOPIPTSA-N 483.540 4.223 0 40 JIAB biogenic,in-vitro CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)cc(C)c2)cn3C2CC2)CC1 51364310 LBFGFLBUMNTZQW-UHFFFAOYSA-N 462.569 4.487 0 40 JIAB CC(=O)Nc1ccc2nc(SCC(=O)N3C[C@H](C)N(Cc4ccco4)C[C@@H]3C)sc2c1 57731833 YISIOFHRWVKGIA-GJZGRUSLSA-N 458.609 4.061 0 40 JIAB O=C(NC[C@H](O)COc1ccccc1)Nc1ccc(Oc2cccc(Br)c2)nc1 58306669 WUYGVLNTOYCALZ-KRWDZBQOSA-N 458.312 4.198 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)N[C@@H]1CCc2ccccc21 67289167 UFMBBVFJMNCDSO-HXUWFJFHSA-N 491.345 4.132 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)cc1 71768631 SUONVVHHFBFALB-UHFFFAOYSA-N 460.538 4.332 0 40 JIAB NC(=O)C1CCN(CC(=O)N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H]2c2ccc(F)cc2)CC1 96775252 SFWDNUFWROHKSG-HCXXVHOCSA-N 492.570 4.285 0 40 JIAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc(Cl)cc1 101160759 WDVDMJACQVLMQN-UHFFFAOYSA-N 458.971 4.434 0 40 JIAB COc1ccc(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@]23C(=O)Nc2ccccc23)c(OC)c1 102898305 SJANZDIUTBZXRJ-SQJMNOBHSA-N 462.889 4.438 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@H]3C(=O)c3ccc(F)cc3)o2)cc1 103215272 BSICQRNRXRDEDT-ZRCGQRJVSA-N 490.409 4.392 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 222640903 MYHVATOMZZRQKW-FQEVSTJZSA-N 465.363 4.299 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)COc2ccccc2Cl)cc1 222955300 XJRYPVOLAOKKLJ-LJQANCHMSA-N 496.991 4.470 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223080076 AMSVMHJHDDMQKK-FCHUYYIVSA-N 451.548 4.137 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H](C)Oc1cccc2c1CCCC2 223151950 IRABPTYRVWXSAZ-GOSISDBHSA-N 472.607 4.155 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223218860 IBYKUWLTSZRBJV-KAYWLYCHSA-N 490.575 4.140 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccn2)cc1 223560615 JIRCFHBFMXPIGR-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c2ccccc2O1 224009547 JWZBSADROWGLTC-GOSISDBHSA-N 481.014 4.313 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc3c(c2)oc2ccccc23)S(=O)(=O)N(C)C)c1 224187632 DTFAUIPJBRKGQQ-UHFFFAOYSA-N 451.548 4.454 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)c(Cl)c1 224192927 PGIRGRJEBGPTBP-UHFFFAOYSA-N 487.003 4.028 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 224696307 SVMDQXMFLAAJEX-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 224712589 UZBSMHSCHHQOBU-LJQANCHMSA-N 482.602 4.204 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c(C)c1 224735179 FENNCMGANLLZBW-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)s1 224915194 FDSIHTPBZMWCNO-UHFFFAOYSA-N 472.592 4.216 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225497827 ZTPNPAFFBGISFW-RUZDIDTESA-N 462.615 4.315 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)s1 225617314 ICGKDRKJLLBQPS-UHFFFAOYSA-N 492.648 4.273 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccccc2)cc1 226064415 NHSFLWOJVWQUGK-FQEVSTJZSA-N 464.587 4.254 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(CC)S(=O)(=O)c1ccccc1 226073134 SZMXNUSSVKBGEU-UHFFFAOYSA-N 453.402 4.223 0 40 JIAB COc1ccccc1CC(=O)N1CCC2(CC1)C[C@@H](Cc1ccc(F)cc1)N(CC(C)C)C2=O 257317768 VLBCCRMNIZYKFI-XMMPIXPASA-N 466.597 4.485 0 40 JIAB CCOc1cccc(N(CC(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260937160 PIQBRRWAHCYJHV-GOSISDBHSA-N 462.612 4.169 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 408584960 XEQITXYSPLOWPC-UHFFFAOYSA-N 473.938 4.117 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3SC)cc2)c1 408605176 MVOLVESEWIZFPD-UHFFFAOYSA-N 458.561 4.235 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@H](C)C(=O)c3ccccc3)C(=O)[C@@H]2C1 408647570 JMAJWNAMHXFTQL-IMFGXOCKSA-N 450.922 4.310 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 408652153 FMJXLWUXNQLKCV-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@@H]4CC=C[C@@H](C)[C@H]4C3=O)cc2)cc1Cl 408654277 BDAYXTYXXIAUBE-YIFZBPKDSA-N 466.921 4.146 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@@H]21 408665867 QSFIGYBQQOTWEB-OXCRQBJNSA-N 480.520 4.337 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409079287 FGZJCSXFBJOIFM-UHFFFAOYSA-N 489.956 4.267 0 40 JIAB Nn1c(SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)nnc1-c1ccccc1 409096790 KOLBAKJTFIVVNM-UHFFFAOYSA-N 472.290 4.171 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21 409126804 PHYNYTHSWQQVQM-XKZIYDEJSA-N 481.549 4.170 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C1=O 409221318 OLHMMIRMVKCLIZ-HYARGMPZSA-N 487.512 4.135 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Cl 409231106 BQAYLIKLXKJYNF-CRRKTRLDSA-N 457.914 4.057 0 40 JIAB O=C(COC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)c1ccc(C2CCCCC2)cc1 409336624 QPNHIUJQZWGFKO-ZEQRLZLVSA-N 465.546 4.232 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)c1ccccc1 409387728 DVBXJGOKUJBPMG-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1[nH]nc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c1-c1ccccc1 523333089 MSTVWADQHNJAMS-UHFFFAOYSA-N 472.570 4.384 0 40 JIAB CN(CCc1ccccn1)C(=O)CN[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 589633705 XLYXRNWNLZVYFZ-QHCPKHFHSA-N 470.495 4.071 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccccc3F)CCO2)C1=O 643556740 PLGTWIRUQOMOBN-LJAQVGFWSA-N 496.623 4.400 0 40 JIAB O=C(NC1CCOCC1)c1ccc2c(c1)CNCCCCCCCN2C(=O)COc1ccccc1 643584206 XKMUNOHHJGPBAU-UHFFFAOYSA-N 479.621 4.061 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)c3ccncn3)CC2)C(=O)N1 2037949640 JCJCBOCGNFRSLS-QHCPKHFHSA-N 478.637 4.425 0 40 JIAB COc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4cc(OC)c(OC)cc4nc3Cl)C2)cc1 644926 RGRZFDXDGZRCBO-IBGZPJMESA-N 475.954 4.025 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1Cl 1380537 CDMUQFBYQIZLEP-UHFFFAOYSA-N 458.893 4.438 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)CSc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 1803308 XOXHTYVZUINYNI-UHFFFAOYSA-N 491.019 4.390 0 40 JIAB CCCCc1cc(=O)oc2c(C)c(OC(=O)CCNS(=O)(=O)c3ccc(C)cc3)ccc12 2092265 NYOZQVQTLYEBCT-UHFFFAOYSA-N 457.548 4.026 0 40 JIAB biogenic COc1ccc(CCNC(=O)c2c(N)n(CCc3ccccc3)c3nc4ccccc4nc23)cc1 2290635 CKJBBURDZXBVHQ-UHFFFAOYSA-N 465.557 4.391 0 40 JIAB CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)C(c1ccccc1)c1ccccc1 2628815 SYVXKYIGLGUDIK-UHFFFAOYSA-N 485.005 4.223 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)Nc1nc(-c2ccccc2)cs1 2643486 QDHHAOLTMSUHHM-QGZVFWFLSA-N 499.614 4.169 0 40 JIAB C[C@@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3cnn(Cc4ccc(Cl)cc4Cl)c3)nc2N1 2769288 JYZZLMCAYDTVLQ-OTYXRUKQSA-N 456.284 4.092 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)c1cc(F)ccc1F 3437494 SNIOGQKAAVDPLG-UHFFFAOYSA-N 452.504 4.256 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)c1 3514327 LLLGMADJVXTPOY-UHFFFAOYSA-N 489.549 4.464 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@@H](C(=O)NC(C)C)c2ccc(O)cc2)c1 4092009 JROXOIQHOMKMCF-AREMUKBSSA-N 474.561 4.113 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)c1 6577895 ICBKNQNHHJKZJX-UHFFFAOYSA-N 451.527 4.075 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2sc(-c3ccccc3)nc2C)c1 8717907 BHRHLNLMLHKLPZ-UHFFFAOYSA-N 459.593 4.410 0 40 JIAB CCOc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 8768186 RWMXALDLWCSCSP-UHFFFAOYSA-N 487.537 4.259 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 8771087 MTDJCPFCBPOGSH-HSZRJFAPSA-N 472.588 4.060 0 40 JIAB COc1cccc(Nc2nnc(SCc3cc(=O)n4cc(Br)ccc4n3)s2)c1 9207367 GWQRVBNAZJGGKQ-UHFFFAOYSA-N 476.381 4.353 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2c(Cl)cccc2Cl)C1=O)Nc1ccc2c(c1)OCO2 9233692 XJCUHWKJAPUPLZ-FRKPEAEDSA-N 451.287 4.397 0 40 JIAB CCCOc1c(Cl)cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1OC 9252560 NXIKQHIPGBIEPG-RTWAWAEBSA-N 482.968 4.062 0 40 JIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C/c1c(F)cccc1Cl)CC2)C(=O)NC(N)=O 9284061 YGYOJXKYFJAHBW-OWRWYXLESA-N 467.884 4.254 0 40 JIAB CCN(CC)[C@H](CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1cccc(OC)c1 9314380 BTIHMXSQOUUQRL-HXUWFJFHSA-N 482.650 4.314 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)ccc3C)s2)c1 9365101 JMEYMIFHBPXESA-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB COc1ccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCCCCC1 9377913 APCLVHJDHXEMGH-UHFFFAOYSA-N 482.606 4.315 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 9407608 PZKDCENNEIAXRT-CUWPLCDZSA-N 464.381 4.127 0 40 JIAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N=c4[nH]c5ccccc5[nH]4)ccc23)cc1 9409943 MYPNLTGIFPKMNI-UHFFFAOYSA-N 455.470 4.093 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCC(=O)c1cc(C)ccc1C 9441967 PJJRVQCVPAZQIB-UHFFFAOYSA-N 472.607 4.478 0 40 JIAB Cn1c(-c2ccccc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCOCC2)c2ccccc21 9504928 AETDWQGKJUKNHF-MUUNZHRXSA-N 465.553 4.249 0 40 JIAB Cc1cccc(C)c1-n1c(SC[C@H]2CCCCO2)nnc1-c1cccc(S(=O)(=O)N(C)C)c1 9509222 BTPBGKPYIODPCW-HXUWFJFHSA-N 486.663 4.463 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1S(=O)(=O)N(C)C 9514337 RUMKFYSNJFPHNS-FOWTUZBSSA-N 474.598 4.459 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)COc3ccc4c(c3)CCC4)c2)c(=O)n(-c2ccccc2)n1C 9575369 RKTNHQJGDKPTAO-UHFFFAOYSA-N 496.567 4.243 0 40 JIAB O=C(CSc1nnc(CN2CCCCCC2=O)n1-c1ccccn1)c1ccc(Cl)s1 9703449 XQERKFJPEDUJRD-UHFFFAOYSA-N 462.000 4.255 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3ccsc3)no2)cc1 9725109 CLGIFTWYBLJPHW-UHFFFAOYSA-N 482.587 4.190 0 40 JIAB C[C@H]1CCN(C(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)c2ccccc2S1 9728782 YEFSUEUXCWOUBY-INIZCTEOSA-N 450.530 4.140 0 40 JIAB CCCOc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 9957359 ZJPHOJLJNIDFDI-UHFFFAOYSA-N 458.580 4.252 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)cc2C)cc1 9974313 OKYYIKIETKSGTF-RPWUZVMVSA-N 489.524 4.395 0 40 JIAB Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)CN3C(=O)c4ccccc4C3=O)nc12 10187711 KLBJYWADMTYOJV-UHFFFAOYSA-N 476.945 4.483 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1 10358926 WENCWALTYKTBCO-UHFFFAOYSA-N 495.601 4.123 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)O[C@@H](C)C(=O)c4c[nH]c5ccccc45)cc3C2=O)cc1 11166612 PDVDCAZISPVFMV-HNNXBMFYSA-N 495.491 4.355 0 40 JIAB CC(C)NC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCc3cccc(F)c3)nc2c1 12415105 GYLDMXFHZUSIGI-IBGZPJMESA-N 455.555 4.145 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC(C)(C)C)c2ccccc2)cc1 12490333 IQMXRRFFOVRULA-HSZRJFAPSA-N 479.602 4.176 0 40 JIAB Cc1cc(C)c2c(NC(=O)c3ccccc3Br)c(C(=O)N3CCOCC3)sc2n1 12554979 DJCRRPVHLCCJJO-UHFFFAOYSA-N 474.380 4.400 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 12567604 FCSPJRDKKNPKSO-UHFFFAOYSA-N 487.581 4.376 0 40 JIAB CN(Cc1ccccc1Br)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 12615362 BCZDNENCXNOWCY-DEOSSOPVSA-N 480.362 4.028 0 40 JIAB O=C(COC(=O)c1cc2c(s1)-c1ccccc1OC2)NC(=O)NC12CC3CC(CC(C3)C1)C2 12624394 UNOMIJCBRWLCGS-UHFFFAOYSA-N 466.559 4.259 0 40 JIAB COc1ccc(C(=O)N[C@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1 12756655 KNXPZRYYWINKFQ-PKTZIBPZSA-N 458.002 4.056 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1cccnc1N1CCCC1 12781197 PCWYHGRKHWNCGS-UHFFFAOYSA-N 456.955 4.388 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)Sc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1 12934359 DOSLWTHPJXOKKB-OAHLLOKOSA-N 455.580 4.109 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 13031969 RIDJQHGXBCDOIC-MAUKXSAKSA-N 469.994 4.299 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)c2ccccc21 13062801 PWLKKDQTEATVBC-IBGZPJMESA-N 456.498 4.213 0 40 JIAB Cc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)C2CCCC2)cc1 13501421 TZCIPKYUNRVHNJ-RUZDIDTESA-N 450.583 4.146 0 40 JIAB Cc1cccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnnn3C[C@@H]3CCCO3)CC2)c1C 13504395 OCOHDSNXEJGNGK-LADGPHEKSA-N 467.017 4.034 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 14162138 PQJJRTRKUUBIMJ-QGZVFWFLSA-N 472.501 4.093 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1ncnc2sc3c(c12)CCCCC3 14242764 RQSSQMQHEVTHLK-UHFFFAOYSA-N 465.579 4.240 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nnc(-c3ccc(Br)s3)o2)C1=O 14253501 QVOFPCNBMZKPAE-FQEVSTJZSA-N 473.352 4.017 0 40 JIAB Cc1ccc(CS(=O)(=O)c2nnc([C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc1 16010017 APEXPYCDYHKZTH-LJQANCHMSA-N 457.552 4.160 0 40 JIAB Cc1c(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)oc2ccc(Br)cc12 16753925 XJNJLGWKJUPNON-KRWDZBQOSA-N 480.355 4.472 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)Nc3cccc(Br)c3)o2)c1 17227306 STSOOYYHNHYHMX-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB CCOc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)n2)cc1 17314980 KBCRCNZERFXZIN-UHFFFAOYSA-N 492.395 4.466 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234233 MRXLOGXGCFCOPJ-HHHXNRCGSA-N 476.584 4.327 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2=CCCCC2)cc1Cl 20005947 ULCHSYCCLSHOEB-JOCHJYFZSA-N 477.026 4.245 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1C 20009505 MGLICIZMSKHPMS-FQEVSTJZSA-N 458.967 4.185 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2OC)cc1 20009745 UMCLCDUOCMEJLS-OAQYLSRUSA-N 488.993 4.276 0 40 JIAB COC(=O)[C@@H](N[C@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc(OC)c1 20130614 QKZARSOBQATHQV-BJKOFHAPSA-N 468.981 4.434 0 40 JIAB COc1ccc(CNC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 20234588 FUPGPPBFYKFIDV-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB O=C(NCCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1cccc(C(F)(F)F)c1 22227293 XQLNVVAELZOPPO-UHFFFAOYSA-N 454.514 4.289 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22428814 KJLPOBWZTRCMMS-GOSISDBHSA-N 456.539 4.297 0 40 JIAB C[C@@H](c1nc(C(C)(C)C)no1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22931173 FKCBURHUBXJAFY-ZDUSSCGKSA-N 473.927 4.357 0 40 JIAB Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccc(F)cc2)cc1 23119105 DSPILGGGXBQOIG-QFIPXVFZSA-N 481.501 4.190 0 40 JIAB O=c1c2ccccc2n(Cc2nc(-c3ccc(Cl)cc3)no2)c(=O)n1CCc1ccccc1 23126921 BQUDHXGVBOFYCG-UHFFFAOYSA-N 458.905 4.158 0 40 JIAB Clc1cc(CNc2nc(CN3CCOCC3)nc3sc4c(c23)CCC4)cc2c1OCCCO2 23982871 YJWVXXQDIXZEHU-UHFFFAOYSA-N 487.025 4.439 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)c(F)c1 24832680 VTPJFDTZJLZXOL-UHFFFAOYSA-N 493.560 4.129 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1 25818525 LOEOECYBSQHBSP-INIZCTEOSA-N 450.969 4.194 0 40 JIAB COC(=O)c1cn(-c2ccccc2NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1 31647274 DYLMYHLVSOYAPL-UHFFFAOYSA-N 458.318 4.344 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCCCC2 32125164 XPJNBGZIGXJTSV-UHFFFAOYSA-N 482.425 4.014 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)NCc4cc(F)ccc4F)cc3)n2)cc1 32578903 QAWKNJPUJQTIGI-UHFFFAOYSA-N 451.429 4.386 0 40 JIAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1 32640124 IGFPOWVCGCFUFY-ZWKOTPCHSA-N 498.457 4.324 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 32776927 ZCMSVMBKWPNDEL-UHFFFAOYSA-N 484.361 4.468 0 40 JIAB COc1ccc(CCN2C[C@H](C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)CC2=O)cc1OC 32983626 CQEFZCKTBPMBNA-WOJBJXKFSA-N 493.629 4.111 0 40 JIAB CCc1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3OC)CC2)cc1 33170178 IWWPFKRCIHIMQO-UHFFFAOYSA-N 463.607 4.105 0 40 JIAB CC[C@@H](C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 33936851 AJHYZUBMCDXJAK-LEWJYISDSA-N 478.680 4.405 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937079 VDYOLKRBAYODPC-NOZRDPDXSA-N 472.593 4.156 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc3n(CCC(C)C)c(=O)c4sccc4n23)c1 35531667 KWDLLKNTDVUOHL-UHFFFAOYSA-N 455.609 4.499 0 40 JIAB COc1cc(C(=O)Nc2cc3c(cc2C(=O)c2ccc(F)cc2)OCCO3)cc(OC)c1OC 35655359 AAMNBRXFDLTTHW-UHFFFAOYSA-N 467.449 4.106 0 40 JIAB C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)C2)cc1 36351152 LNSJAZRZPVZHJP-ZCVJKFOLSA-N 476.664 4.112 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1)c1ccc(OC)cc1 38756668 JVMYZFRQSGWFCA-QFIPXVFZSA-N 460.596 4.150 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 38756938 YGXONFKGFMYFSP-QGZVFWFLSA-N 474.529 4.436 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](c3ccccc3)c3ccc(C)cc3)C2)cc1 38783351 QQNJQHOXYLCUMU-JYFHCDHNSA-N 478.614 4.310 0 40 JIAB CCN(C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)[C@H](C)c1cccc(OC)c1 40071038 ASZWYYOXHUBWKG-OAHLLOKOSA-N 473.367 4.444 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(Cl)c1 44946487 NNLSRVTUOAVXQD-FQEVSTJZSA-N 493.025 4.130 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)[C@H](C)C1 57058892 LWNJXRFVKUGEFA-CVEARBPZSA-N 484.984 4.154 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OC(C)C)c3)cc2)CC1 57316378 ILFGKZIANVIHNL-UHFFFAOYSA-N 482.650 4.295 0 40 JIAB COc1cccc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)CN3C)CC2)c1OC 57774424 UBNJDIBVFZKRNR-NFBKMPQASA-N 455.574 4.014 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2c(=O)c(N(Cc3ccccc3C)C(C)=O)nc3ccccc32)cc1 64791300 DRELFHKOBHOPKV-UHFFFAOYSA-N 482.540 4.099 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cc(C)ccc3C)Oc3cc(C)ccc32)cc1 64986354 SHJDTQDXZOURTF-DEOSSOPVSA-N 466.559 4.215 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3cccc(Cl)c3)Oc3cc(C)ccc32)cc1 64986366 LHJGINCVZYLVDJ-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)c1 67216271 JHQMAZYIPRALDW-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB CC(C)(C)c1nc2cc(NC(=O)c3cccc(NS(=O)(=O)c4ccc5[nH]nnc5c4)c3)ccc2o1 95963751 GLJGFOZLAMUUAC-UHFFFAOYSA-N 490.545 4.450 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 101164638 CFMWIOUVSGJEDQ-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102354380 WMLQANMTBYRRIU-ISGSKPSGSA-N 470.525 4.062 0 40 JIAB Cc1c(CC(=O)NC[C@H]2CC[C@@H](C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4 217453553 FOCQXGUYQZLDPT-WKILWMFISA-N 451.519 4.276 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1 222663426 YCLHUZFBUVOLGR-NRFANRHFSA-N 494.613 4.456 0 40 JIAB Cc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)(C)C)c1 222729323 IKUBPADUIRQARX-IBGZPJMESA-N 457.574 4.440 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 223648006 HNJYXDYVLATZQE-NCJDQSJGSA-N 464.518 4.344 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223822555 JKOZJVXGSIQTJI-FQEVSTJZSA-N 483.030 4.212 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOCc1ccccc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 223879967 HZCXHTNTRFJQFK-UHFFFAOYSA-N 496.673 4.253 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224036136 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MWCSAJNUWBVRNT-DEOSSOPVSA-N 493.003 4.430 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1 225784167 CLSVKDCWOOGLFR-UHFFFAOYSA-N 474.991 4.252 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccc(C(C)(C)C)cc3)S(C)(=O)=O)s2)cc1 225795033 ZNSPHVVASCIYAI-UHFFFAOYSA-N 458.609 4.216 0 40 JIAB Fc1ccc(C2(CNC(=S)Nc3nc(Cl)cc(N4CCCCC4)n3)CCOCC2)cc1 226002296 JWCZSJRGXRTMIH-UHFFFAOYSA-N 464.010 4.294 0 40 JIAB COc1cccc(Cc2cnc([C@H]3CCCCN3C(=O)COc3ncnc4ccccc34)o2)c1 257219743 DHZLJKDLGYYXKB-HSZRJFAPSA-N 458.518 4.350 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3C[C@@H](c4ccc(F)cc4)[C@@]4(CCCC(=O)N4)C3)CCOCC2)c1 257275678 NQLDKDXXKBBTRV-RBJSKKJNSA-N 464.581 4.156 0 40 JIAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2cccc(-c3cnn(C)c3)n2)C1 257300611 RVAZLUOHDQDVTQ-GOSISDBHSA-N 470.533 4.093 0 40 JIAB C[C@]1(C(=O)N2CCC3(CC2)CC(=O)NC[C@@H]3c2ccccc2)CC(c2ccccc2Cl)=NO1 257318663 VOYFGFDKYMGZFH-CJFMBICVSA-N 465.981 4.136 0 40 JIAB O=C(N1CCOC[C@@H](Cc2cccc3cccnc23)C1)C1(Cc2ccccc2F)CCOCC1 257328522 XGAKMYYKHJJSKF-NRFANRHFSA-N 462.565 4.431 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1C 260731530 FHIUUIPZMOCJFU-MRXNPFEDSA-N 495.439 4.145 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)N[C@H](C)COc2ccccc2)cc1)S(C)(=O)=O 260800709 VHAKUZUIKXPABK-OAQYLSRUSA-N 466.603 4.467 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5c(C)cccc5C)C4)c3)C(=O)[C@H]2C1 408656947 HYABKYKOCKBHOQ-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408660757 WVLUWHJPSZBQAT-QHAWAJNXSA-N 450.922 4.310 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)cc1 408667692 JMKZXTVZEWDIIW-UHFFFAOYSA-N 469.719 4.012 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)NCc1ccccc1 408676345 NDXAMLGNSLFEMP-UHFFFAOYSA-N 493.354 4.328 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2Cl)cc1C(=O)N1CCCCC1 408693438 ULYJVJYAHXIPIA-UHFFFAOYSA-N 483.055 4.186 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)c1ccccc1 409232577 RKBNYHZINLEPKD-OAQYLSRUSA-N 495.620 4.147 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCc1cccc(C(=O)O)c1 409233516 GBJFHNYVOLWCEG-LPYMAVHISA-N 472.497 4.374 0 40 JIAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N[C@@H]1CCCc2c1[nH]c1ccccc21 524729097 CMRKLZDJPWVJIW-KCWPFWIISA-N 476.536 4.477 0 40 JIAB biogenic COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1ccnc1 585271824 OSZAEVSRIIKUJG-MHZLTWQESA-N 465.594 4.075 0 40 JIAB CCn1nc(C(C)C)cc1C(=O)N1CCC[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643559791 AWBFZSFQKCFJQD-HHHXNRCGSA-N 466.626 4.170 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3ccc(F)cc3)nc2c2ccccc21)c1ccc(Br)cc1 1889272301 DRHWAROALHVRNN-UHFFFAOYSA-N 477.293 4.496 0 40 JIAB COc1ccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3ccccc3OCC2)cc1 2037980910 MWRBHFJSSJONBJ-AOYPEHQESA-N 452.595 4.380 0 40 JIAB COc1ccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nnc2-c2cccs2)cc1 730199 RKJJMMRJONGTDR-UHFFFAOYSA-N 462.556 4.393 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)c1 786381 CLRXMDPRZZSJLS-UHFFFAOYSA-N 476.558 4.455 0 40 JIAB CCn1c(COc2cccc(OC)c2)nnc1S[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 929002 COLNSOAVAWOENF-MRXNPFEDSA-N 454.552 4.208 0 40 JIAB COc1ccc(NC(=O)[C@@H](C(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 1418946 FULIZKLYTLQLIT-AREMUKBSSA-N 471.561 4.132 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(F)c3)C2=O)cc1 1443895 JTEWOILLAJYYEL-JOCHJYFZSA-N 465.456 4.340 0 40 JIAB COc1ccccc1CN1C(=S)SC(C)(C)[C@H]1n1oc(=O)n(-c2cccc(Cl)c2)c1=O 2196812 IUVNHBCAHKNNDX-QGZVFWFLSA-N 477.995 4.065 0 40 JIAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1cccc(I)c1 2771346 WXYABLTULJEQBW-RIYZIHGNSA-N 454.061 4.398 0 40 JIAB O=C(COC(=O)C1(c2ccccc2F)CCCC1)Nc1cccc(I)c1 3327821 CRGSRDIKNILOBI-UHFFFAOYSA-N 467.278 4.424 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)NCc1nc2ccccc2s1 3339901 QHKYBNYXSBHFPP-UHFFFAOYSA-N 458.568 4.404 0 40 JIAB Cc1cccc(C)c1OC[C@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8431539 UYKSSYHDCAPTGG-HSZRJFAPSA-N 472.585 4.205 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C(C)=O)c2)c2cccc(Cl)c2)cc1 8452902 BFYWSTCPHLICTK-UHFFFAOYSA-N 472.950 4.385 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)NC(=O)c2cccs2)n1-c1ccccc1 8728615 OKAPVKVRQPFKNC-UHFFFAOYSA-N 464.572 4.265 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1OC 8831251 GGVMBQUVFMVTHQ-UHFFFAOYSA-N 467.938 4.218 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)c(C)c1 8849770 DVWVKRKSNDMHPD-UHFFFAOYSA-N 478.618 4.284 0 40 JIAB Cc1sc2nc(CSCC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)[nH]c(=O)c2c1C 8862432 JQYZHHVQHKEJDE-QGZVFWFLSA-N 485.631 4.360 0 40 JIAB O=C(CCc1ccccc1)Nc1nnc(Cc2nnc(NC(=O)CCc3ccccc3)s2)s1 9057047 IPPLYEPAASOEMH-UHFFFAOYSA-N 478.603 4.123 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(OCCOc4ccccc4)c3)cc2)no1 9096285 NYZNGQFFHBVCBV-UHFFFAOYSA-N 493.541 4.494 0 40 JIAB CSCC[C@H](NC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1nc2ccccc2[nH]1 9125845 NKVRQMNXKIRORJ-QFIPXVFZSA-N 469.570 4.486 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccc(OCC)cc1)S2 9239505 AHRKCRQQUHIQPA-FGZHOGPDSA-N 467.595 4.426 0 40 JIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(=O)n(Cc2ccccc2)n1 9245400 NKMMFMOLNYXIJV-UHFFFAOYSA-N 469.522 4.278 0 40 JIAB COc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1cccs1 9277700 BMXAVXNMHFYUKX-LJQANCHMSA-N 455.561 4.120 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3nnc(CSCc4ccccc4)s3)CC2=O)cc1 9288794 PPUFCGPBUUHSKZ-KRWDZBQOSA-N 468.604 4.362 0 40 JIAB CC[C@@H](Sc1nnc([C@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328819 QXSLHCSPXSFAAS-VBKZILBWSA-N 483.569 4.157 0 40 JIAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@@H]3C)c2)nc1C 9391932 SZVKBIHGMUVULE-ZDUSSCGKSA-N 455.561 4.046 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)c1 9440889 IFQMNNDJIGEFFD-UHFFFAOYSA-N 482.602 4.210 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 9442424 BKWIRXLQTNBYCV-UHFFFAOYSA-N 497.602 4.123 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 9446167 OKUCHZJHIJCDCG-GOSISDBHSA-N 488.617 4.121 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)Cn1c(-c2ccccc2)cc2ccccc21 9470686 CYSJVXQPKMWNON-UHFFFAOYSA-N 475.614 4.453 0 40 JIAB CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9562476 PGDRAXJRUPTWMM-MHZLTWQESA-N 457.530 4.452 0 40 JIAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1 9573648 FYHDHJPLTZDOAQ-UHFFFAOYSA-N 473.961 4.471 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)N(c3ccccc3)C3CCCCC3)nn2c1=O 9585746 MPBPQRGFGUIRLT-UHFFFAOYSA-N 457.625 4.302 0 40 JIAB COc1cccc(COC[C@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 9587593 GCRAQWFUUUTJSZ-HHHXNRCGSA-N 461.602 4.221 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C(C(=O)Nc2ccccc2OC)=C(C)N3)cc1 9638095 BBMFXANPYBWPNP-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCCC1 9704411 FXMDRWXXUPBJHN-UHFFFAOYSA-N 485.389 4.272 0 40 JIAB CCCCn1nc(C(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c2ccccc2c1=O 9715414 KBSVRGUCGRJEPB-UHFFFAOYSA-N 490.585 4.274 0 40 JIAB C[C@H](CC(=O)Nc1cccc(Br)c1)CC(=O)N1CCN(c2ccc(F)cc2)CC1 9849671 KDJIAICUAIGIAO-MRXNPFEDSA-N 462.363 4.292 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CC(C)C)c1 9934224 ANFJCPYXOJBHHT-FQEVSTJZSA-N 471.941 4.339 0 40 JIAB COc1cccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCC4)c1 9965437 HVNRAYHBBGUBCI-UHFFFAOYSA-N 455.605 4.049 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC 9972669 SUKNMLWHYBYGEK-AXLWCPOOSA-N 487.940 4.066 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)cc1 10448738 BUQSXTBLWBFYID-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 10449854 MBRHCIYDDDVVLL-LJQANCHMSA-N 450.560 4.009 0 40 JIAB O=C(Oc1ccccc1C(=O)N1CCOCC1)c1cc(-c2cccs2)nn1-c1ccccc1 11001167 BQZBMYPCGIKYGE-UHFFFAOYSA-N 459.527 4.292 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1)O[C@H](C)C2 11044666 HLTCNVYUZIWZBG-GOSISDBHSA-N 466.559 4.243 0 40 JIAB C[C@H]1CCc2nc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)sc2C1 11429095 GMHMNYPXWRDQAV-AWEZNQCLSA-N 477.633 4.172 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 11916743 TUAXVQXRQXHTDU-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)[C@@H](C)C2)c1C 12284776 NTCAMPMESGHRJK-IBGZPJMESA-N 492.707 4.238 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 12482621 JMCSNTWYOZGQRG-UHFFFAOYSA-N 498.432 4.269 0 40 JIAB O=C(Nc1nnc(-c2cccc(Cl)c2)o1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 12514899 NWBVORUYHPSVAW-UHFFFAOYSA-N 494.960 4.389 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccccc1O2 12540579 CMQIJKKYGTWAOD-OAQYLSRUSA-N 466.582 4.208 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COC(=O)c1ccc(OC)cc1 12564553 WGYHKBDETUJBJN-UHFFFAOYSA-N 499.541 4.413 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1 12771474 BGQVNWADOPMHIC-QFIPXVFZSA-N 455.917 4.008 0 40 JIAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)C2CC2)cc1 12819440 ZDDWFXLKWCXYIH-UHFFFAOYSA-N 480.989 4.080 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1)C(=O)NC1CC1 12894903 YFCLQDZVHFOVQY-HDBFHEOPSA-N 465.594 4.054 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN2CCc3sccc3[C@@H]2C2CC2)c1 12903630 OVMKNQWZVMQRDX-QHCPKHFHSA-N 461.653 4.035 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3cccc(C)c3C)CC2)cc1 13504953 NLLHDBTWBJJMSD-MHZLTWQESA-N 486.595 4.398 0 40 JIAB CCc1ccccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccc(C)cc1 13674591 SNZKAVADTCBTJB-UHFFFAOYSA-N 471.667 4.135 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(-c3ccc(/C=C4\SC(=O)NC4=O)o3)cc2)cc1 13843911 JBFQMUFBSQXBDA-NDENLUEZSA-N 462.483 4.374 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 13956291 GCRHUVIJWMAQHC-SFHVURJKSA-N 451.596 4.066 0 40 JIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)OCCO3 14023341 FRCIAFVWDCXTJH-IBGZPJMESA-N 496.629 4.271 0 40 JIAB O=C1CCSc2ccc(C(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4F)c3)cc2N1 14183878 IMDUQKYEVGLXGG-UHFFFAOYSA-N 471.535 4.313 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 14359912 POMMMUQDYOJYGA-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccc(C)cc4)c3)nc2s1 15771905 DQEDXOXYBTVMQJ-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB COc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)cc1Br 16226661 IJXHUOGTIYZXNY-UHFFFAOYSA-N 474.174 4.112 0 40 JIAB O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1ccccc1Br 16524218 OQPHPVXWNWNDDP-UHFFFAOYSA-N 457.305 4.229 0 40 JIAB Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1 16751831 IQLFPJCOLDMETP-UHFFFAOYSA-N 484.921 4.093 0 40 JIAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 16778670 RMSRAQRVNZFHJG-QFBILLFUSA-N 462.637 4.469 0 40 JIAB C[C@@H](OC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)C(=O)Nc1c(F)cccc1F 18589509 USECTVCEASNAIH-LLVKDONJSA-N 475.498 4.035 0 40 JIAB CCOC(=O)c1c(COC(=O)CCn2c(=O)oc3cc(Cl)ccc32)nc2ccccc2c1C 19161588 QIPBLPTYLKEAKX-UHFFFAOYSA-N 468.893 4.415 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19820746 RQTLTUHAWYQCGY-IZZNHLLZSA-N 499.567 4.412 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(CCc1ccccc1)C3 19940179 PYZKIHQNIVONFO-UHFFFAOYSA-N 491.638 4.313 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008038 COCLGZXJMSRHAR-FQEVSTJZSA-N 462.930 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(OC)cc3)CC2)cc1Cl 20018519 SRAQRFYNZHMSQW-MRXNPFEDSA-N 481.014 4.025 0 40 JIAB CC(C)Oc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 20487447 YLXNOQVGQXBCFF-UHFFFAOYSA-N 495.439 4.417 0 40 JIAB O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(CCCc2ccccc2)C1 20503639 RQBPJBDTZWJAAR-AHKZPQOWSA-N 483.656 4.399 0 40 JIAB biogenic,in-vitro O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 20761818 NHOKPKAMUMSPHN-IBGZPJMESA-N 454.324 4.087 0 40 JIAB biogenic Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)NCCCc3ccccc3)c2n1 21655162 ZTOISMKNOVMKRT-UHFFFAOYSA-N 497.530 4.310 0 40 JIAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NCC(=O)Nc2cc(C)on2)c1 21698946 YLNOWYXQIRTIKU-UHFFFAOYSA-N 484.578 4.309 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c(C)n1-c1nccs1 23539810 CEZHONVXUUACFH-UHFFFAOYSA-N 499.548 4.387 0 40 JIAB O=c1cc(CSc2nnc(NCc3ccc(F)cc3)s2)nc2ccc(Br)cn12 23865566 ZFTUPWYIZLXIMK-UHFFFAOYSA-N 478.372 4.352 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CN3C(=O)N[C@@](C)(c4cccc(Br)c4)C3=O)c2)cs1 23967752 ZYPDQZOGKKVJNM-QFIPXVFZSA-N 499.390 4.287 0 40 JIAB CCOc1ccc(NC(=O)CS[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCC1 25056303 QZSOOYHBEYWLSL-MRXNPFEDSA-N 488.635 4.179 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC[C@H]1Cc1ccccc1 25173526 WRDTUNFTZRLJEG-VWLOTQADSA-N 460.599 4.281 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 30756568 ZAWWWMHGWLYUAM-IBGZPJMESA-N 452.576 4.461 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCCCC1 32109704 ZLSVNTQDAXGCRM-UHFFFAOYSA-N 479.440 4.479 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)Nc4sc5c(c4C(N)=O)CC[C@H](C)C5)CC3)c2c1C 32727189 NLRXFTTWTSZSEL-LBPRGKRZSA-N 483.663 4.448 0 40 JIAB Cc1nc([C@H](C)Cn2cc(Cl)cn2)sc1C(=O)NCCn1nc(C)c(Br)c1C 36613898 YRWCKHVEYYCIEU-SNVBAGLBSA-N 485.839 4.111 0 40 JIAB Cn1nc(C(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2F)c2ccccc2c1=O 40154988 SLWJFZXLSNYYOP-HXUWFJFHSA-N 466.310 4.355 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(OC)cc2)n1 41156917 KDIJVDMVQWZJBV-MRXNPFEDSA-N 469.032 4.131 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(F)cc2F)nc1O 64774721 MWOAJUJGVLDVBX-KRWDZBQOSA-N 473.505 4.380 0 40 JIAB O=C(CSc1ncnc2nc(N3CCOCC3)sc12)Nc1cc(C(F)(F)F)ccc1Cl 67219707 MLHZHTMEROLXTM-UHFFFAOYSA-N 489.932 4.326 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)c(OC)c1 67240032 PNMMFZQHQDDCPT-MRXNPFEDSA-N 495.557 4.070 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C 97987560 MFATYFBVJATDSM-RGVLZGJSSA-N 494.544 4.183 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3cc(-c4ccc(F)cc4)n[nH]3)CC2)cc(OCC)c1OCC 98211787 DOLXUCKJGOBMIZ-UHFFFAOYSA-N 482.556 4.374 0 40 JIAB COc1ccc2c(c1)s/c(=N\C(=O)CSCC(=O)Nc1nc(-c3ccccc3)cs1)n2C 100288270 IWALDTABNIIMIY-LVWGJNHUSA-N 484.628 4.171 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 223122467 QWJSGMUJMYNIPC-RUZDIDTESA-N 474.601 4.413 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1Cl 223328224 UWKPWNUBECJZKZ-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(F)c(Cl)c1 223644713 INBLHENXBBXNNX-NHCUHLMSSA-N 458.946 4.200 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223739498 KXZFDAMKMDCPPU-XZOQPEGZSA-N 479.558 4.274 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224037592 ZPBLAJFSGVVUBA-QGZVFWFLSA-N 477.399 4.007 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 224302990 FIUZLFJBAUSBAH-MRXNPFEDSA-N 465.363 4.157 0 40 JIAB Cc1ccccc1N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 224424622 NFUKCTZVBLNZRH-UHFFFAOYSA-N 476.649 4.324 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)c(C)c1 224693392 XCPGSLNBANHSTP-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccccc1C(F)(F)F 224781293 IARYELBXRVGNAD-UHFFFAOYSA-N 462.921 4.264 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCCN1C(=O)c2ccccc2C1=O 225169638 NSOTVLAVCWGLFQ-IBGZPJMESA-N 493.579 4.068 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@H](C)C(=O)NC(C)C)cc1 225613882 OPXTVWMAMOGIAS-OAHLLOKOSA-N 453.366 4.323 0 40 JIAB COc1cccc(N(C)C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 225844356 BUNHEMNBCJKNTQ-UHFFFAOYSA-N 456.951 4.377 0 40 JIAB CCN(CC(=O)NCc1cccc2ccccc12)S(=O)(=O)c1cc(Cl)ccc1Cl 226054826 NPMHNDQBJKKCEC-UHFFFAOYSA-N 451.375 4.474 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NC[C@@H](C)N3CCCC3)CCOCC2)cc1 257209779 BRVZYSLJHHTSDO-HXUWFJFHSA-N 454.586 4.441 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2ccnc2)C1)N1CCCCC1 257210746 BVZZEYWTZURZOJ-RUZDIDTESA-N 473.017 4.017 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)CNC(=O)c3cccs3)C2)n1 257231899 GIQKGNBWNCJUCF-QGZVFWFLSA-N 484.025 4.061 0 40 JIAB C[C@@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Cl)ccc2OCC(=O)O)C1 257239299 HOSAZUGUEDTPDN-MIZPHKNDSA-N 482.360 4.307 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2OCC3(CCN(C(=O)c4cccc(-n5cnnc5)c4)CC3)C[C@@H]21 257308849 TYKAMTNJUSGSCD-JTHBVZDNSA-N 474.561 4.144 0 40 JIAB CC(=O)N(Cc1cccc(OCc2ccccc2)c1)c1ccc(N2CCOCC2)c(C(=O)O)c1 408568887 VDOFIXAXJMPVSW-UHFFFAOYSA-N 460.530 4.354 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc(OC)c1OC 408577124 WPPAMELYXCSSNQ-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)c1 408588257 FGWVRJIWQKGCQP-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)cc1 408625751 UCETXBFEMWVUOS-UHFFFAOYSA-N 464.587 4.140 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1C 408646240 ILHYLTPWJZMJJF-LERMDLETSA-N 464.949 4.394 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c1 408656580 FSKFDNVYKOZGKB-MRXNPFEDSA-N 470.481 4.042 0 40 JIAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1 408738653 UBZMZHRLOJQFIE-QAPCUYQASA-N 488.363 4.145 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl 408917148 NUFFLPIUUDVTLY-OVCLIPMQSA-N 451.704 4.261 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 408970571 BRLCQGZLBCTSRG-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 409024230 BZPFNLIUILJFJY-IBGZPJMESA-N 468.575 4.001 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c(OC)c(OC)c3)N(C)C2=S)cc1 409030755 FNZSLQPFOXCHTN-BOPFTXTBSA-N 477.380 4.469 0 40 JIAB COc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OCc1cccc2ccccc12 409045491 YTPYXYGAWCBBJS-ZDLGFXPLSA-N 453.292 4.370 0 40 JIAB COC(=O)c1ccc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)cc1 409150122 AGVOTNIAUUEFNV-UHFFFAOYSA-N 453.520 4.089 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)O 409328277 RDTKUTIDIYHWLU-CIAFOILYSA-N 498.557 4.347 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3c(F)cccc3F)CC2)COc2ccccc21 643564999 QHSUWVKZQUALOU-UHFFFAOYSA-N 472.532 4.197 0 40 JIAB CC1(c2ncc(C(=O)N3CC[C@@H](Sc4ccc(Br)cc4)C3)s2)OCCO1 1615610917 QNQROFCWUQJLNI-CQSZACIVSA-N 455.399 4.132 0 40 JIAB O=C(Cc1cccc2ccccc12)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1 703705 ZPEJFPQCCHQWEY-UHFFFAOYSA-N 493.610 4.165 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12 825773 TXUMECRCGLIMCR-UTNLWQBASA-N 453.538 4.473 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccccc3OC)cc2c1 924147 SMCLXBNOYILQEP-HXUWFJFHSA-N 451.592 4.477 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941713 NGLFFCHOIBJFMC-QFIPXVFZSA-N 476.916 4.038 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccc(C)cc3)C(=O)[C@@H]12 1001705 SVBLGDXPYIOBGQ-UTNLWQBASA-N 453.538 4.160 0 40 JIAB O=C1NC(=O)/C(=C\c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)N1 1053729 ARJVQUKGNHATFG-VGOFMYFVSA-N 470.092 4.110 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccnc2)c1 1339471 WNFMSYQLVZZUPX-MHZLTWQESA-N 494.555 4.127 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 1376336 LIXBVSJTFXUOPQ-MUUNZHRXSA-N 493.567 4.419 0 40 JIAB CN(C1=NS(=O)(=O)c2ccccc21)c1ccc(OC(=O)c2ccccc2Br)cc1 1436441 TYESIISLFZPXPH-UHFFFAOYSA-N 471.332 4.254 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)C2CCCCC2)c2ccc3oc(=O)sc3c2)c1 1926338 CBSZLAFWFHROGE-UHFFFAOYSA-N 477.560 4.174 0 40 JIAB O=C(O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2060709 NSVDRYODDBNTFR-YRSZXAOTSA-N 474.310 4.288 0 40 JIAB CCCOc1ccc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc1 2796746 IMETZOKRYXBMOE-UHFFFAOYSA-N 451.519 4.197 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)c2cccc(C)c2O)nc1C 3291974 GWPJRDPNZNWTMA-UHFFFAOYSA-N 468.531 4.032 0 40 JIAB COc1cc(C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCc1ccc(Cl)cc1Cl 3294228 DYYJHHCNIRXFOA-UHFFFAOYSA-N 483.348 4.362 0 40 JIAB COc1ccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1OC 3304557 VSKPFJOIMVTZJY-JLHYYAGUSA-N 484.512 4.147 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2cccc(Cl)c2)s1 6135545 SZVAVKHAVUEYBH-UHFFFAOYSA-N 457.972 4.127 0 40 JIAB CCN(CC)CCCNC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 6511336 SQOBYFYNVYYZFE-UHFFFAOYSA-N 452.546 4.201 0 40 JIAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccco4)nn32)c1 8589969 CTORQKZPSSDEDX-QFIPXVFZSA-N 457.490 4.483 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2CC)sc(C(C)=O)c1C 8620154 JROKVKDDXYCEQW-UHFFFAOYSA-N 462.553 4.038 0 40 JIAB Cc1nc(-c2ccccc2Br)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)n1 8623140 ABIFPJQIAXMRMB-SCTDSRPQSA-N 481.394 4.415 0 40 JIAB biogenic,in-vitro O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F 8735851 SGJHMENDWJYUFP-LJQANCHMSA-N 489.881 4.373 0 40 JIAB COc1ccc(C(=O)[C@H](C)OC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1 8843660 HAWCNQXMXPEVED-NSHDSACASA-N 461.264 4.001 0 40 JIAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1 8845867 XTXDPCANNIJODH-UHFFFAOYSA-N 470.001 4.140 0 40 JIAB O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9125560 ZQKLZRGIXGWWFH-UHFFFAOYSA-N 486.438 4.160 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc1F 9168469 VSEHPTWGQAMZBZ-UHFFFAOYSA-N 464.559 4.433 0 40 JIAB Cc1c(CSc2nc3cc(S(=O)(=O)N4CCOCC4)ccc3o2)noc1-c1ccc(F)cc1 9429079 BOBDXVCLAGRNON-UHFFFAOYSA-N 489.550 4.244 0 40 JIAB Cc1ccc(CN(C(=O)c2oc3cc(Br)ccc3c2C)[C@H]2CCS(=O)(=O)C2)o1 9431427 AJQQSCCCPVDGAV-HNNXBMFYSA-N 466.353 4.235 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)n1N 9453507 RKCMUQUXLNFFLV-UHFFFAOYSA-N 467.986 4.304 0 40 JIAB CCCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nnc1-c1ccc(Cl)cc1 9463830 GZVRGOUYZFCXMP-UHFFFAOYSA-N 472.014 4.472 0 40 JIAB CCc1cc(Br)ccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)C(F)(F)F 9499893 BNFHGQWXHNSMRC-UHFFFAOYSA-N 455.230 4.161 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12 9513743 SUEVNIRAGNDHDE-UHFFFAOYSA-N 466.390 4.455 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)c2C)no1 9595597 RAZUWAYCDSFCDD-NDEPHWFRSA-N 482.540 4.263 0 40 JIAB COc1ccc(CCNC(=O)Cc2csc(NC(=O)Nc3ccc(C)cc3)n2)cc1OC 9625262 ROJJJIWOTNCLFE-UHFFFAOYSA-N 454.552 4.014 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)s1 9631806 WUUPMCZKEODAOM-UHFFFAOYSA-N 462.528 4.068 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccc(OC)c(OC)c2)c1 9632654 PKPNYDXDHURJOO-UHFFFAOYSA-N 484.574 4.109 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)N1CCNC1=O 9847587 LSUOQBCBXSKLKI-ZDUSSCGKSA-N 466.954 4.101 0 40 JIAB O=C([C@@H]1CCCO1)N1CCN(c2nc(-c3cccnc3)nc3scc(-c4ccccc4)c23)CC1 10022277 ANYTXOVYBXNFEM-NRFANRHFSA-N 471.586 4.248 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2sccc2C(N)=O)c(C)c1 10051451 QOKNMWZWCBKKRT-UHFFFAOYSA-N 474.542 4.112 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(Cl)cc2)cc1 10449218 FESUECUXUAUUCW-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB O=C([C@H]1COc2ccccc2O1)N(CCCn1ccnc1)c1nc2ccc(Cl)cc2s1 10581287 FYIRWFGLZBZBBV-LJQANCHMSA-N 454.939 4.410 0 40 JIAB CC[C@@H](NC(=O)CN1CCC[C@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 12327680 LUEWFYDJRLPDKW-GHTZIAJQSA-N 458.400 4.367 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nc(C)c(C)n1C[C@@H]1CCCO1 12535280 KUJQGJCWTSOTRM-INIZCTEOSA-N 485.391 4.323 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccccc3)N(C)C)cc2)cc1C 12605097 LLVNQTRRBWKRLG-XMMPIXPASA-N 451.592 4.137 0 40 JIAB CN(CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1)CC(=O)Nc1ccccc1Cl 12814205 RPNMNMRCUXITRC-UHFFFAOYSA-N 450.898 4.251 0 40 JIAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N[C@@H](C)c1ccc(F)cc1 12905270 WTNOTFZSPJTEEX-HOTGVXAUSA-N 453.489 4.452 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)CCC(=O)Nc2ccc(Br)cc2F)c(C)c1 12978491 ZMTKZSBECYJDTE-UHFFFAOYSA-N 450.352 4.413 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)COc3ccc(-c4ccccc4)cc3Cl)CC2)nc1 13018990 NRJUREMDUBPDJF-UHFFFAOYSA-N 479.964 4.306 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc(F)cc2)C(=O)CNC(=O)c2cccs2)o1 13506007 FQOKIBVCJZBXOD-XMMPIXPASA-N 497.592 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)c(Cl)c2)cc1 13647458 QINZTDXRHXDVOA-UHFFFAOYSA-N 492.085 4.390 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)NCc3ccccc3)o2)cc1 14183450 KVAJYPWTJLRAOV-UHFFFAOYSA-N 474.542 4.406 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2-c2ccncc2)c1 14945371 JNJONWJRNYKHRF-UHFFFAOYSA-N 489.557 4.280 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1ncc2c(n1)-c1ccc(Cl)cc1N(C)S2(=O)=O 15731806 MLTLCBOHTNHXJN-UHFFFAOYSA-N 474.995 4.283 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)S(=O)(=O)c3cc(C)ccc3OC)ccc21 16162878 FPMKIBLXUZHWAL-UHFFFAOYSA-N 465.575 4.391 0 40 JIAB C[C@H]1Cc2cc(C(=O)CSc3nnc(-c4ccco4)n3-c3ccccc3)ccc2N1S(C)(=O)=O 16678072 GSJBCOVOKQXBRX-INIZCTEOSA-N 494.598 4.213 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 16681516 QESHEAHLKVONTJ-UHFFFAOYSA-N 469.754 4.339 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903016 PDEKWRIVJNEVKC-GHTZIAJQSA-N 475.520 4.144 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)s2)c(N)n1 16991359 NRACFSZCHSZTDM-UHFFFAOYSA-N 489.431 4.299 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)c1ccc(Br)c(S(=O)(=O)N(C)C)c1 18831298 GEOANAPIFIUTOU-UHFFFAOYSA-N 465.822 4.077 0 40 JIAB CCOC(=O)N1CCC(NC(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1 19312564 JIXNKEHGKCIWQO-UHFFFAOYSA-N 478.467 4.266 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1 19867847 IERCUTOGBOEOQY-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1Cc1ccccc1 19941536 ILJWGAFJHLYVPV-SANMLTNESA-N 464.573 4.483 0 40 JIAB COc1cccc(C2=NO[C@@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)c1 20274135 VJYBVVRXIQGRNJ-AREMUKBSSA-N 455.558 4.122 0 40 JIAB Cc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20459355 WZGPBLOSJITLLZ-UHFFFAOYSA-N 467.006 4.078 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1OCc1ccccc1 20480963 MDIYKVGYBNWSGY-UHFFFAOYSA-N 460.515 4.109 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 20486075 PLCHPZZBNLLAGP-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@H]1c1cccc(Oc2ccccc2)c1 20674773 IRJWTERUMDEEJO-RPBOFIJWSA-N 469.541 4.243 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)CCc2ccc(-c3ccccc3)o2)c(=O)n(-c2ccccc2)n1C 21376218 KATHKIRLYQVASA-LJQANCHMSA-N 473.529 4.247 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)cc1OC 21797574 POZLPQCKZADZBX-UHFFFAOYSA-N 493.589 4.109 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 22431725 SPTORBNYCSLSSI-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 22900870 MUHDFOLQBMECGB-UHFFFAOYSA-N 464.909 4.413 0 40 JIAB C[C@H](c1nc(C(C)(C)C)no1)N1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 22931170 FKCBURHUBXJAFY-CYBMUJFWSA-N 473.927 4.357 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)COc3ccccc3C(=O)Nc3ccccc3)CC2)c(F)c1 22967045 YTZGHAFJASZCML-UHFFFAOYSA-N 475.520 4.008 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)NCc2ccc(CN3CCCC3)cc2)c1 24114699 GXIYIXSVTDWMEK-UHFFFAOYSA-N 469.651 4.166 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24595357 RQIXQLDQIAZKFX-QFIPXVFZSA-N 457.574 4.406 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1 24609369 GHZGALUHTCNUTG-UHFFFAOYSA-N 454.636 4.018 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 27527393 FAIWWBPNLQBNGX-LJQANCHMSA-N 475.339 4.228 0 40 JIAB O=C(OCc1csc(COc2ccc(F)cc2)n1)c1ccc(S(=O)(=O)N2CCCC2)cc1 32774297 YFWZJKFCQFMMNS-UHFFFAOYSA-N 476.551 4.003 0 40 JIAB O=C(NCc1ccccc1)c1ccc([C@H]2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 33063343 BPLBCKQGOHJYQM-FQEVSTJZSA-N 461.465 4.038 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1cccnc1Nc1cccc(C(F)(F)F)c1 40049279 QGCDYSQENUAOKX-UHFFFAOYSA-N 484.478 4.246 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)ccc1Cl 44885820 FVDNOEZXCFGTIJ-SFHVURJKSA-N 473.378 4.353 0 40 JIAB Cc1ccc(Cn2nc(C)c3cc(C(=O)Nc4ccc(CN5C(=O)CNC5=O)cc4)sc32)cc1 48365478 QZJPPLNYIQDJFU-UHFFFAOYSA-N 473.558 4.067 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O 57489627 JTAPFJIUHAORLF-UHFFFAOYSA-N 459.449 4.180 0 40 JIAB COc1cccc(-c2csc(N3CCN(CC(=O)Nc4ccc(Br)cc4)CC3)n2)c1 57688656 GVJNTBAXMLREAB-UHFFFAOYSA-N 487.423 4.342 0 40 JIAB Cc1nccn1-c1ccccc1CNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl 58158483 CMAGJHRLCZNAOF-UHFFFAOYSA-N 460.847 4.406 0 40 JIAB COc1cc(-c2nc(Cn3ccn4nc(-c5ccccc5)cc4c3=O)c(C)o2)cc(OC)c1OC 64977490 SNNAPYFEPMSLJW-UHFFFAOYSA-N 472.501 4.201 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccsc2c1=O 67209292 VVUINQMQMIPAMA-UHFFFAOYSA-N 465.556 4.258 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cc(F)ccc4Cl)nc23)c(C)c1 67255706 XWNLLJMDOGQPNQ-UHFFFAOYSA-N 457.918 4.090 0 40 JIAB O=c1c2cc(-c3ccc(F)cc3)nn2ccn1Cc1nc(-c2cccc(Br)c2)no1 72333363 RSAGJDPSVMSZNL-UHFFFAOYSA-N 466.270 4.163 0 40 JIAB COc1cc(C(=O)NCC(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)cc(OC)c1OC 95957245 QVIMXMITLHEOMH-HSZRJFAPSA-N 456.583 4.253 0 40 JIAB CCNC(=S)N(Cc1ccc(Cl)cc1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 102815739 FOHUZUPXFUMXIZ-KRWDZBQOSA-N 480.815 4.131 0 40 JIAB O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 103012345 NCYBCDDMQVEKMS-BGYRXZFFSA-N 485.462 4.238 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3CC)CC2=O)cc1 138730740 ZNRBEIMMXGDLCR-NRFANRHFSA-N 480.561 4.131 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)N1CCOc2ccccc21 222729553 AYHIUOHGUJJSOS-UHFFFAOYSA-N 492.475 4.311 0 40 JIAB C[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222806014 ZJIONAJGSAMQLQ-HNNXBMFYSA-N 450.482 4.330 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 223719191 VFFZDIQUUITTFG-UHFFFAOYSA-N 467.031 4.379 0 40 JIAB CCCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 224105219 CENQUMZERDERIY-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB CCc1ccccc1N(CC(=O)NCC1(c2ccccc2)CCOCC1)S(=O)(=O)c1ccccc1 224190701 XDEXTJXAFHRFMJ-UHFFFAOYSA-N 492.641 4.309 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224913302 XRASQGTYUJUSAK-AWEZNQCLSA-N 456.395 4.387 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(CN(c4ccccc4F)S(C)(=O)=O)cc3)ccc21 225119356 DAQORZOZWKMTFC-UHFFFAOYSA-N 499.589 4.441 0 40 JIAB COc1cc(N2CCCCC2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225994827 UZXIQKOBBIRHDZ-UHFFFAOYSA-N 476.046 4.164 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014503 KRZAXTPFCFIFND-OALUTQOASA-N 496.681 4.207 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1=O 245228418 WOIRNTVXBCWIOJ-SFHLNBCPSA-N 483.634 4.192 0 40 JIAB Cc1ccnc(C)c1C(=O)N1CCC(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)CC1 252503930 VHJBASHCJMYSKZ-UHFFFAOYSA-N 481.950 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccc(C)cc2)cc1OC 408603000 DSOHDIODXILNLE-OAQYLSRUSA-N 496.629 4.345 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)Nc1ccccc1F 408636671 SMVMNVIACNBSGA-UHFFFAOYSA-N 474.941 4.244 0 40 JIAB CCCCCOc1ccc([C@@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)N=C3N=CNN32)cc1 408703154 DUIGUKCXSAWDGT-XMMPIXPASA-N 477.565 4.445 0 40 JIAB CN(Cc1ccc(OCC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1)S(C)(=O)=O 408705955 RDTUCDITYLLEQC-UHFFFAOYSA-N 470.616 4.388 0 40 JIAB CCc1nnc(NC(=O)CSC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccccc3)N2)s1 408992643 UNWOTYNGQQOUBQ-OAQYLSRUSA-N 492.630 4.385 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)c1 409123663 HZRBHLSNIAWNNO-KRWDZBQOSA-N 451.596 4.469 0 40 JIAB Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(Cl)cc4)cc3)C2)cc1 409170149 SRBAHOXKTPSZJT-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccco1 409191123 SRWLBRGOMZRZKL-OQLLNIDSSA-N 482.242 4.335 0 40 JIAB CC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2)OC1=O 409191788 NJEPMSNGIFWZQI-NVNXTCNLSA-N 465.097 4.481 0 40 JIAB Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 906655 ALQKIMIXJFJAQD-UHFFFAOYSA-N 497.665 4.192 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2Cc2ccccc2)s1 916280 PUNLOSIDKDXICG-UHFFFAOYSA-N 480.619 4.359 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3F)cc2c1 1221915 ACRKOIJDQSDNIX-UHFFFAOYSA-N 458.536 4.128 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(C)cc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373503 HKAQGVVWCMROMQ-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccnc1 1376169 BVQHXMZQIPLINS-MHZLTWQESA-N 494.555 4.073 0 40 JIAB COc1ccc2c(-c3cc4ccc(OCC(=O)OC(C)(C)C)cc4oc3=O)cc(=O)oc2c1 2131745 YBIGDMRVGXBIBY-UHFFFAOYSA-N 450.443 4.296 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1 2244956 YEAUTAGEWSYSMN-UHFFFAOYSA-N 464.572 4.312 0 40 JIAB O=C(NCc1cccc(Cl)c1)c1ccc(Cn2c(=S)[nH]c3cc4c(cc3c2=O)OCO4)cc1 2975416 VRZAYFYZNSBTQO-UHFFFAOYSA-N 479.945 4.419 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 3358970 QOJQKDSADIZDTR-UHFFFAOYSA-N 488.363 4.461 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)Nc1ccc(N2CCOCC2)cc1 3360914 LKVNXHLGJZSTRP-UHFFFAOYSA-N 486.597 4.012 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)NCc1ccc2c(c1)OCO2 3363683 PXTGBWHJYJRLIO-UHFFFAOYSA-N 462.506 4.211 0 40 JIAB Cc1ccc2c(COC(=O)[C@@H](C)SCc3nc4sc(C)c(C)c4c(=O)[nH]3)cc(=O)oc2c1 3450887 CDXUFVJVBIKEPN-CQSZACIVSA-N 470.572 4.381 0 40 JIAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 3460369 JLRTULBHHGJGDA-GOSISDBHSA-N 469.497 4.130 0 40 JIAB CC(=O)N1CCc2c(sc3c2c(=O)n(-c2cccc(Cl)c2C)c(=O)n3Cc2ccccc2C)C1 8604740 QSLQMCRVTFJCOH-UHFFFAOYSA-N 494.016 4.437 0 40 JIAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N[C@H]3CCCc4ccccc43)nc3ccccc3c2=O)cc1 8884563 XLLKUYKRRUYJIO-VWLOTQADSA-N 495.579 4.364 0 40 JIAB Cc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4)ncc3Cl)sc2c1 9206556 JAZFLOQHXRKKFG-UHFFFAOYSA-N 458.952 4.274 0 40 JIAB CN(C)CCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 9289547 LXCKPYZVPHRSFF-HHHXNRCGSA-N 452.558 4.058 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2cccc(F)c2)n1-c1ccc(F)cc1)c1ccccc1 9368989 MRPMPFRFXXLAID-UHFFFAOYSA-N 464.497 4.451 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(NC(=O)c3ccco3)s2)sc2c1CCC2 9444110 XMGMEQBWLJVZDO-SNVBAGLBSA-N 492.604 4.230 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 9468666 NSZOEAWOIZIVBV-GOSISDBHSA-N 458.381 4.248 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ncnc2sc(-c3ccccc3)c(C)c12 9591238 JSXJZJSMXMUIQK-LJQANCHMSA-N 481.647 4.476 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)c1nc2ccccc2c(=O)[nH]1 9618787 CPRXWDVXDBUYIV-YOEHRIQHSA-N 451.527 4.353 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 9656394 LXEHDEZEOBFJGD-CQSZACIVSA-N 479.758 4.200 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)c(F)c4)C3=O)[C@@H](c3ccco3)C2)cc1 9861452 BNTMPMCAYZORMB-RLWLMLJZSA-N 492.482 4.011 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c(C)c1 9888602 ZRNDQMUYQAQWOZ-UHFFFAOYSA-N 459.384 4.113 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)OCc3csc(CC(=O)Nc4ccc(C)cc4)n3)cc2C1=O 9981439 NCSWERDRPNNEDI-UHFFFAOYSA-N 491.569 4.386 0 40 JIAB CCc1nnc(NC(=S)NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)s1 10039372 KHKRLSQIHYQHAN-UHFFFAOYSA-N 462.984 4.468 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)CCS(=O)(=O)Cc2ccccc2)cc1 10059346 HISYUGWGUMASEO-UHFFFAOYSA-N 494.679 4.221 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(C(=O)OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 10295745 UYBZSOUVRMMQHI-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1OC 10326939 RCBJWOVMJLDUNR-KRWDZBQOSA-N 466.559 4.404 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(C)cc2)cc1OC 10449805 QPYRWKNTAGNUQB-LJQANCHMSA-N 480.586 4.185 0 40 JIAB CCn1c(=O)n(CC)c2cc(NC(=O)CSc3nnc(-c4cc5ccccc5o4)n3C)ccc21 10672809 PUXWGDIDXZEYRG-UHFFFAOYSA-N 476.562 4.115 0 40 JIAB COc1cc(OC)cc([C@H](NS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2nccn2C)c1 10748275 GVIGCLFDAOYFNT-SFHVURJKSA-N 489.903 4.177 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)OCc3cc(=O)n4cc(Br)ccc4n3)o2)cc1 11644086 PONLEEXBMPMOGN-UHFFFAOYSA-N 468.307 4.096 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695426 RIVUSEZZPZSKRN-HNNXBMFYSA-N 489.923 4.075 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1F 12180423 GBSUIZXOHLQCEP-UHFFFAOYSA-N 482.505 4.046 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCC[C@@H](C)C3)cc2c1 12466179 PCEXAIGTHGXQNR-UZUQRXQVSA-N 450.587 4.240 0 40 JIAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1=O 12529637 OKSBIUOZOXYDHW-OHTNIYGSSA-N 466.622 4.429 0 40 JIAB COc1cccc(CN(C)C(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 12597931 LMMJPCXWVCXTOI-UHFFFAOYSA-N 483.613 4.152 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C2CCCC2)cc1OC 12694754 BCSMYABIFKPPDC-UHFFFAOYSA-N 498.395 4.329 0 40 JIAB Cc1ccc(C(=O)N(C)CC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)c1ccco1 12763079 OIRSHSAPSJZXBE-UHFFFAOYSA-N 475.423 4.450 0 40 JIAB CCc1c(C)sc2nc(SCc3c(C)nn(C)c3Cl)n(C[C@@H]3CCCO3)c(=O)c12 12918764 SMZCNNLCMNLZAI-ZDUSSCGKSA-N 453.033 4.495 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)COC(=O)CCCOc2cccc(Br)c2)c1 13157858 VUIPGUCBMDUIJI-HNNXBMFYSA-N 480.355 4.046 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 13495590 USEMHGRBJIPTDC-JOCHJYFZSA-N 458.522 4.211 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O)N[C@@H](c1ccc(F)cc1)c1cccs1 14236423 YNXVXXTYSPZLPB-JYFHCDHNSA-N 477.561 4.267 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)NC(=S)Nc1cccc(F)c1 14269532 YNGRZDMNPQROPK-UHFFFAOYSA-N 462.138 4.486 0 40 JIAB COc1cc(/C=C2\S[C@]3(NC2=O)Oc2ccccc2[C@H]2CC(c4ccccc4)=NN23)ccc1O 14904548 PRIRKPBUWKNSQZ-XBKIEVANSA-N 471.538 4.460 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cc(Br)ccc2O)cs1 15181134 KXJQYBVZTQKYIY-UHFFFAOYSA-N 461.337 4.458 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1 17042984 RYKBCCQKEJRQGR-UHFFFAOYSA-N 467.533 4.252 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1cccc(Cl)c1 17191258 BJWMUERZIMKDKM-UHFFFAOYSA-N 462.980 4.282 0 40 JIAB CN1CCCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2nc3ccccc3nc21 17364492 UDKUHBCQMCREIR-UHFFFAOYSA-N 463.969 4.009 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1C 19856252 MMIHEXFKAKYDHG-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)c1 19929264 VITORWIHFQQOLQ-UHFFFAOYSA-N 461.341 4.497 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Cl)cc2)c(Cl)c1 20023372 FTIZNNVMGVQFIK-CQSZACIVSA-N 459.395 4.328 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1 20108082 TXCNKWFMIPWNPN-QUCCMNQESA-N 450.626 4.061 0 40 JIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 21403904 KMDFLQCFJUAALO-UHFFFAOYSA-N 488.554 4.257 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)NCCCc4ccccc4)c4nc(C)ccc4c3=O)n2)cc1 21655434 HGQPJWZXFHRVFD-UHFFFAOYSA-N 493.567 4.479 0 40 JIAB CCc1ccccc1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942530 XVGXPLNPGQUZFM-UHFFFAOYSA-N 453.951 4.298 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 22428811 KJLPOBWZTRCMMS-SFHVURJKSA-N 456.539 4.297 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1)c1ccc(OC)cc1 22509626 QKQLXGSGPRTLHM-QFIPXVFZSA-N 465.015 4.158 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1OCc1ccccc1 22525405 SNYCUIXXSWBWGT-UHFFFAOYSA-N 454.548 4.213 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 22567012 SEWQYXVOAGSVOR-UHFFFAOYSA-N 459.527 4.403 0 40 JIAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1CCOc1ccc(F)cc1 23968609 LJPBTQQAAKTCIH-UHFFFAOYSA-N 471.579 4.237 0 40 JIAB Cc1noc(-c2ccc(C(=O)N3CCN(Cc4csc(-c5ccc(F)cc5)n4)CC3)cc2)n1 24921696 JVZUMEMBKIRPJQ-UHFFFAOYSA-N 463.538 4.266 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1OC 25607062 FSKKXSSGBYPNKA-UHFFFAOYSA-N 480.586 4.410 0 40 JIAB O=C(CSC12CC3CC(CC(C3)C1)C2)NCc1ccccc1S(=O)(=O)N1CCCCC1 32905025 RIOWHSMYACHMFI-UHFFFAOYSA-N 462.681 4.179 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1C 33039627 UBFFOYKSRAZNJV-UHFFFAOYSA-N 474.995 4.283 0 40 JIAB O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)N1CCN(c2ccc(F)cc2)CC1 33174839 PFHVMBQVSMOZJT-UHFFFAOYSA-N 471.989 4.322 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 33527990 YLXWKXZUOFWMLL-UHFFFAOYSA-N 454.932 4.389 0 40 JIAB O=C(COc1ccc(Cl)cc1/C=C1/C(=O)NC(=S)N=C1O)Nc1ccc(Cl)c(Cl)c1 33763677 LZGZVKCOIRIIGB-UHFFFAOYSA-N 484.748 4.419 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)ccc3OC(C)(C)C)C2=O)o1 34735851 WHJVJJNAHQTRIG-GDNBJRDFSA-N 477.311 4.099 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1 38486864 MIPAJAQGNYHZQA-UHFFFAOYSA-N 490.520 4.091 0 40 JIAB CCN(C(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)[C@@H](C)c1cccc(OC)c1 40071037 ASZWYYOXHUBWKG-HNNXBMFYSA-N 473.367 4.444 0 40 JIAB Cc1ccnc(NC(=O)C2CCN(C(=O)c3cccnc3SCc3c(C)noc3C)CC2)c1 40147011 XWYBVOAMFGBWHD-UHFFFAOYSA-N 465.579 4.173 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)n1-c1ccc(F)cc1 48986515 JCIUFETZVLCSCC-UHFFFAOYSA-N 499.321 4.214 0 40 JIAB CN(C)/C=C/c1c(C(=O)c2ccncc2)nnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 49772151 VJYNQGHXXRWPOQ-VMPITWQZSA-N 455.362 4.463 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21 57491526 PESSUBHPLRHKLE-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1OC 58061489 MJTYHQPROCFRNF-UHFFFAOYSA-N 461.559 4.267 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 64219731 SVINFKSLOMLCGB-GOTSBHOMSA-N 484.593 4.102 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291022 KFOSTKYROHHHNT-SFHVURJKSA-N 465.575 4.057 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@@H]1c1ccccc1 95474074 RQBJLHJFLJLWAV-SISBPESGSA-N 465.597 4.455 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2c(=O)c(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1 102453946 BGAYGBWQURUJFV-WRHNGFHOSA-N 490.604 4.457 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)cc1OC 103031908 WLIASRLROWGXHZ-WCLQXYBISA-N 458.580 4.059 0 40 JIAB CCOc1cc(CN2Cc3ccccc3C[C@H]2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1O 199427755 VBMUPPTXNTXMGP-DEOSSOPVSA-N 490.600 4.094 0 40 JIAB O=C(NCc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 222792842 ZRTHIXUUDGROMB-UHFFFAOYSA-N 456.995 4.351 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cccc(Cl)c2C)cc1 223605824 FFDDOWNRIRRULE-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB COc1ccccc1N(CC(=O)NCCOc1ccccc1C(C)(C)C)S(=O)(=O)c1ccccc1 223674114 VYXUMLKXBLHWPQ-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 223941141 YNXNBBCLEKMBOF-UHFFFAOYSA-N 452.576 4.475 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224036219 UJGIINXEHAINQI-IBGZPJMESA-N 473.422 4.350 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccccc1Cl)S(C)(=O)=O 224049350 XZWGRGVQXBTKMU-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB C[C@@H](CNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 224200875 DAYMNZWFGGAGMH-INIZCTEOSA-N 469.434 4.455 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 224226162 GNSHJBUNOFOBLJ-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COCc1cccc(NC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)c1 224788758 QTPHPNBROSYTLL-UHFFFAOYSA-N 469.401 4.089 0 40 JIAB COc1ccc(Cl)cc1NC(=S)NC1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1 225228405 ALCYNVIUNGBHNW-UHFFFAOYSA-N 480.030 4.325 0 40 JIAB Cc1cc(C)c(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c(C)c1 225338287 CTMIKOMCJBWTKF-UHFFFAOYSA-N 465.000 4.188 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-n1cnnc1 225338334 QVAXRTMVYAOGIZ-RPWUZVMVSA-N 473.606 4.367 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1Cl 225402131 WPBFOOQLSGDJEY-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1 225548251 XONFZLZDSKCQEZ-UHFFFAOYSA-N 476.514 4.331 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225577284 KJNPXMCJFILPEZ-UHFFFAOYSA-N 459.612 4.018 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccncc1)Nc1ccccc1F 225607462 JSJDFJAIWOBADT-JWQCQUIFSA-N 486.576 4.408 0 40 JIAB COc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225992060 ZEONKOMQTPXEBF-UHFFFAOYSA-N 489.645 4.083 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 231489428 AQRMBCAUPHRQDL-ISKFKSNPSA-N 496.656 4.437 0 40 JIAB Cc1ccc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c([C@@H]2Cc3ccccc3C(=O)O2)c1 256027847 GDMNCWRSLLPYQJ-AHWVRZQESA-N 498.535 4.121 0 40 JIAB CCN(C(=O)CN1CCC2(CC1)CCC(C)(C)N(S(=O)(=O)CC(C)C)C2)c1cccc(C)c1 257213011 CFVOGDALXPOJRN-UHFFFAOYSA-N 477.715 4.290 0 40 JIAB CC(C)C[C@]1(O)CCN(CC(=O)Nc2nc3ccc(F)cc3s2)C[C@@H]1Oc1ccccc1 257246307 ITODRQVQQUBCDI-XUZZJYLKSA-N 457.571 4.304 0 40 JIAB COc1cccc(Cc2cnc([C@@H]3CCCN(C(=O)COc4ncnc5ccccc45)C3)o2)c1 257325430 WSXLNGANOPOBBM-LJQANCHMSA-N 458.518 4.002 0 40 JIAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@H]1C)S(=O)(=O)c1ccc(Cl)cc1 260728456 BJOODMQOCSLKEH-CYBMUJFWSA-N 471.804 4.091 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C1=O 408548366 GXYPJXRAVLMQMK-LZYBPNLTSA-N 469.708 4.292 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Br)c(Cl)c1 408622853 NSTJTWQRTGOGML-UHFFFAOYSA-N 475.792 4.198 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@@H]21 408662915 OENTZSMMGISWRM-GQNMWPQZSA-N 487.339 4.491 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408664384 QMAGWIBEKMZOEZ-BKOMJCAWSA-N 487.339 4.324 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408665732 QEFMKSIBBNUKEK-BMHXQBNDSA-N 485.323 4.100 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 408668536 UMEBZCUNPKUGLU-UHFFFAOYSA-N 480.439 4.173 0 40 JIAB O=C(COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1)c1ccc(C2CCCCC2)cc1 409003655 UADSJOCEIPJCPN-GGAORHGYSA-N 451.519 4.094 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(F)c(Cl)c1 409170147 TYUOEUOKMFLWLH-SFHVURJKSA-N 495.938 4.166 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc(Cl)c2C)C3=O)cc1 409174732 ULJUJUQBLSDSFZ-UHFFFAOYSA-N 491.883 4.414 0 40 JIAB Cc1c(C(=O)Nc2cc(Br)ccc2I)cnn1-c1ccccn1 604431381 RIYVMXONCZKIOQ-UHFFFAOYSA-N 483.107 4.195 0 40 JIAB CCOc1ccc2cc(C(=O)N3CCN(Cc4nc(O)c5c6c(sc5n4)CCCC6)CC3)[nH]c2c1 613525532 KDWXTJAYEUMPSZ-UHFFFAOYSA-N 491.617 4.114 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 642168469 DXLXZNPUJIDNHD-QGZVFWFLSA-N 458.562 4.273 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC[C@@H]3CCCO3)Cc3ccccc31)N2CC1CC1 643577486 MQXBTDQTPDHFBC-ZNZIZOMTSA-N 467.654 4.364 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)cc2Cc2cccc(c2)C1 643580206 QXYALGAWTRGEDS-SVBPBHIXSA-N 492.660 4.272 0 40 JIAB CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1888994967 IHPAHABEJDDFCZ-GKLKDCLFSA-N 463.703 4.233 0 40 JIAB COc1ccc(CCN(Cc2ccccc2)C(=O)COc2cc(C)ccc2C(=O)O)cc1OC 2037854292 IDASAHLXDSPODB-UHFFFAOYSA-N 463.530 4.361 0 40 JIAB CCc1cc(C(=O)N2CCC[C@@]3(C[C@H](OCc4ccc(Cl)cc4)CN(CC4CC4)C3=O)C2)on1 2037879386 SVGDWENIZYVROB-BKMJKUGQSA-N 486.012 4.341 0 40 JIAB Cc1ccc(NC(=O)CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(Br)c1 1336489 BXEYDWSBCRGFSQ-UHFFFAOYSA-N 473.367 4.062 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCN(c4ccccc4)C[C@H]32)C(=O)N1Cc1ccccc1 2200348 BEXWSKNRHHXTRK-CUBQBAPOSA-N 466.541 4.043 0 40 JIAB aggregator CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)s1 2222742 HGOJLMOMTLVGDD-LJQANCHMSA-N 467.478 4.200 0 40 JIAB Cc1sc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)c(C(N)=O)c1C 2503144 ZJNZQAXUYBMGQL-UHFFFAOYSA-N 459.453 4.445 0 40 JIAB O=C(O)COc1cccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nc(C(F)(F)F)nc3N2)c1 2631621 DXNFIEOBIBHMOH-INIZCTEOSA-N 450.804 4.470 0 40 JIAB COc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1 2723465 VYHKQDQNRQEVCF-UHFFFAOYSA-N 486.594 4.300 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)OCc3c(C)noc3C)c2)cc1Cl 3317026 GVABZZFKORAVSL-UHFFFAOYSA-N 494.953 4.144 0 40 JIAB CCC(=O)c1ccc(OC(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 3603360 WEOMSBVMVHUNAI-RIYZIHGNSA-N 457.548 4.081 0 40 JIAB CCOc1cc(/C=C2/SC(=N)NC2=O)cc(Cl)c1OC(=O)c1ccc(OC)c(OC)c1 3853239 ZYPQRAKXKFCUEH-RQZCQDPDSA-N 462.911 4.114 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)ccc1Cl 6277206 PZKHYAMVZONKJS-LJQANCHMSA-N 495.070 4.471 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3N2)cc1 7059422 AEDUETLJZQCMTK-KKUMJFAQSA-N 458.868 4.114 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8790124 FZZQHHUDHASSMN-AHKZPQOWSA-N 460.537 4.478 0 40 JIAB biogenic O=C(Nc1ccc(OC(F)F)cc1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 8916503 RYBMOFGJGICAHO-UHFFFAOYSA-N 471.844 4.097 0 40 JIAB CCc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9110926 UCLCUDSTBKUAKU-IBGZPJMESA-N 479.584 4.448 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)[nH]1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9191281 XNUMENGOLCETLC-UHFFFAOYSA-N 463.485 4.058 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2N2CCCCC2)C1=O 9218006 CITWXJSVKFARSI-MHZLTWQESA-N 456.546 4.236 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9282506 FQRMRFUGLHLGKO-IBGZPJMESA-N 465.557 4.194 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nc2ccc(Br)cc2c1=O 9284261 SQZJPEFGVPCETM-NSHDSACASA-N 476.352 4.027 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9318511 IWYLVDIGBZMTRO-RTBURBONSA-N 498.576 4.309 0 40 JIAB COc1cc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3ccc(OC)cc32)cc(OC)c1 9319922 RNHRQXAKBCTQOH-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB Cc1cccc(-n2c(SCc3ncc(-c4ccc(F)cc4)o3)nnc2N2CCOCC2)c1 9336627 ORSOMPXVRFEDQZ-UHFFFAOYSA-N 451.527 4.499 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N1CCc2ccccc2C1 9426720 HVKDTXMULUAEMM-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB Cc1cccc(Oc2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2)c1 9461711 OJTLNQFCKMOUOT-UHFFFAOYSA-N 474.546 4.294 0 40 JIAB CCn1c(CSc2ccc(Br)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 9466896 OUKHMDLBDGNHTD-UHFFFAOYSA-N 454.415 4.361 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)N1CCN(C(=O)c2ccco2)CC1 9514356 RWQDXJQZQBAILL-BUHFOSPRSA-N 496.567 4.198 0 40 JIAB O=C(COc1ccc(OCc2ccccc2)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9544315 HBZPZKJPUIPTPY-UHFFFAOYSA-N 457.530 4.151 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Oc3ccccc3)n2N)c(OC)c1 9633621 HTUXGFXDPBXVHF-UHFFFAOYSA-N 477.546 4.199 0 40 JIAB Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1C 9665942 XQRRMFLOKVYBCN-UHFFFAOYSA-N 478.998 4.317 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCc1ccc(C(C)(C)C)cc1 9671996 IMYBMELDHGJHQZ-BBVFFXRHSA-N 450.988 4.259 0 40 JIAB Cc1ccc2c(COC(=O)CCNC(=O)NC34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1C 11440501 IVEZGFMSCYNHRF-UHFFFAOYSA-N 452.551 4.111 0 40 JIAB Cc1cccnc1-n1c(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)nc2ccccc2c1=O 12523369 GYPSXQNCAQJWKC-UHFFFAOYSA-N 461.934 4.271 0 40 JIAB C[C@@H]1CCc2c(sc3nc(SC[C@@H]4CSc5nnc(-c6cccnc6)n54)nc(N)c23)C1 12545470 KMZDCTQTHICJQE-DGCLKSJQSA-N 467.649 4.491 0 40 JIAB COc1cc(NC(=O)[C@@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc(OC)c1 12593265 JPGDACDWKIEADA-LSDHHAIUSA-N 473.574 4.166 0 40 JIAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCCCC2)cc1 12633993 LKAFLYIWJAVIEZ-UHFFFAOYSA-N 470.620 4.358 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)c2)C[C@@H](C)O1 12742039 GQZPSTNGQPJHEQ-PBDKAQRYSA-N 490.625 4.272 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 12847966 UWDHJSNUBHQZBW-XLIONFOSSA-N 474.439 4.211 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 12991955 YPCYUSVHRWQHDA-UHFFFAOYSA-N 496.629 4.428 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030943 SWMDTZYZQGWNPZ-MHZLTWQESA-N 484.604 4.380 0 40 JIAB CCOC(=O)CN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1C 13505944 LUDVCPKQJIODFF-AREMUKBSSA-N 494.613 4.057 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1F 13506319 DPCOZQOPNPTTFF-XMMPIXPASA-N 494.592 4.154 0 40 JIAB CCc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 13507981 GKZDLMWUNHVYMF-SANMLTNESA-N 491.588 4.384 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(F)cc2)cc1OC 13632813 LZUXZOQEAZPOHR-KRWDZBQOSA-N 484.549 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2Sc2ccccc2)cc1 13633213 NGENLPRKHQVEHJ-UHFFFAOYSA-N 456.589 4.496 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 14240888 WQQJCKSEDWZMGV-MHZLTWQESA-N 469.472 4.387 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nc2ccccc2c1=O 14248745 XFEWMBSURPGXJE-OAHLLOKOSA-N 472.998 4.210 0 40 JIAB O=c1c2ccc(Cl)cc2ncn1C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 14703530 WBGRIHNOHPDBAX-FQEVSTJZSA-N 456.876 4.495 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 15088077 QGJCWJNAARDTSR-UHFFFAOYSA-N 473.558 4.460 0 40 JIAB CCN(CC)C(=O)c1cccc(NC(=O)COc2ccccc2C(=O)NCc2ccccc2)c1 15497774 DIDAAVLUIQGIMD-UHFFFAOYSA-N 459.546 4.116 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)OCC(=O)c2ccc3c(c2)OCCCO3)cc1 19011430 UCXCCCVIVGXWCG-UHFFFAOYSA-N 451.475 4.000 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cc(F)ccc1F 20022000 KCGUIKLVXIHRPT-UHFFFAOYSA-N 458.486 4.042 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c1 20048079 VKQIYXFYOFAAKX-UHFFFAOYSA-N 468.506 4.125 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3cc(OC)c(OC)cc23)C1 20381308 BOHSEDAOVIRVLR-SFHVURJKSA-N 498.601 4.173 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c1 20889277 DSJCSBOIDDNVMH-UHFFFAOYSA-N 469.950 4.302 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)Nc1ccc(Br)cc1F 21030646 DIXOAFMWEILUEW-UHFFFAOYSA-N 485.306 4.150 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)cc1 21156853 SSXJMKOKOSDLHL-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2cccc(OCC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22431225 AINUMQFCKPLWDD-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3cc(OC)c(OC)cc3c2N2CCCCCC2)cc1 22574011 ZQKWJGADRNIGLQ-UHFFFAOYSA-N 456.564 4.474 0 40 JIAB COc1c(Cl)cc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1Cl 27662874 GFHSSBJTXSTTBM-LLVKDONJSA-N 497.194 4.187 0 40 JIAB CC[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2OC)cc1)N1CCc2ccccc2C1 32445957 BIOSGJMOMDQEBH-QHCPKHFHSA-N 493.629 4.063 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c1)N1CCCCC1 32925518 FMRJZOFQIYMZRT-UHFFFAOYSA-N 455.565 4.080 0 40 JIAB CCn1c(-c2ccc(Cl)cc2)nn(CN2CCC(C(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)c1=S 32926851 KMLOFUDAFFOSBA-IRXDYDNUSA-N 478.062 4.060 0 40 JIAB COc1ccc(-c2noc(-c3cn(CC(=O)Nc4cccc(OC)c4)c4nc(C)ccc4c3=O)n2)cc1 33284142 VVZXQRDVWJMTMS-UHFFFAOYSA-N 497.511 4.078 0 40 JIAB Cc1ccc(-c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5Cl)CC4)n3n2)cc1C 33309501 PWXWYOPFHANFJE-UHFFFAOYSA-N 474.996 4.343 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 44802661 XHVWRLPMXYZRDT-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1OC 44844371 VVRRYCSRXPBJFR-GOSISDBHSA-N 468.575 4.161 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cccc(C(C)C)c5)nc34)n2)cc1 57503691 PZNCIJKIYLZCJJ-UHFFFAOYSA-N 468.517 4.284 0 40 JIAB CCc1noc(CCCC(=O)O[C@H](c2ccccc2)[C@H](C)N(C)S(=O)(=O)c2cccs2)n1 62564169 QMDKWSTWZYUJNX-AOMKIAJQSA-N 477.608 4.010 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cc(F)ccc3F)n(Cc3ccc(F)cc3)c(=O)c21 64817389 CYZGLXCKBPNZTN-UHFFFAOYSA-N 487.507 4.118 0 40 JIAB Cc1ccccc1NC(=O)Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O 67289064 WFYFKIOHNNYQJS-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB CCN(CC)c1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)c(C)c1 67300797 PQAMKOBCCPQUMA-UHFFFAOYSA-N 483.012 4.200 0 40 JIAB COc1ccccc1OCC(=O)Nc1cccc(NC(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)c1 68728626 MQTDUKMVFNNYLY-UHFFFAOYSA-N 498.539 4.337 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cccc(Cl)c21 100821297 NGFKIZYXBUQAOU-LNVKXUELSA-N 464.012 4.292 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCCO5)c(Cl)c1=O)(C3)C2 101306651 QGIQWKQZPHNJTQ-LRRHUSLNSA-N 471.941 4.182 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 102767064 UFYYXMOISBUMNI-MVERNJQCSA-N 488.540 4.326 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NC2CCCCC2)n1C 108195972 ABZNCBCBKYEDJK-LJQANCHMSA-N 464.035 4.137 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1Cl 113480549 PSMOQQDJDDEZEF-PMPSAXMXSA-N 462.040 4.275 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c1 138587825 IYKALAPAHLOQDB-UHFFFAOYSA-N 450.413 4.199 0 40 JIAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)c1 138865423 FRUHQAQYCMJSPN-UHFFFAOYSA-N 475.339 4.169 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1C 198118236 FRVPRPQMEZZCEY-UHFFFAOYSA-N 479.602 4.276 0 40 JIAB COc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1Br 205707815 UYUNQLZIVRERFS-WUXMJOGZSA-N 493.173 4.208 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)cc1)c1ccccc1 222643035 RLEGIAUEQBVXTL-MRXNPFEDSA-N 467.572 4.353 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccc(F)cc2)cc1 223593078 SIBXKMGKARQVBE-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 224050802 DCISYXFUIYRBHK-UHFFFAOYSA-N 467.031 4.342 0 40 JIAB COc1cccc(OCc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2OC)c1 224250845 ZKAGCRXPQBQCHZ-UHFFFAOYSA-N 451.519 4.273 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1nnc(SCC(C)C)s1 224309391 JMGBJUMZYRNWLV-UHFFFAOYSA-N 468.670 4.268 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 224371746 UKUXZOXBLRKICC-UHFFFAOYSA-N 482.577 4.494 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 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457.618 4.207 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccc3cnccc3c2)CC1 257329197 XIWVETQAHLIKOJ-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2cc(C)cc(C)c2)cc1OC 260793182 LCNTWQNKBSQZOF-NRFANRHFSA-N 496.629 4.436 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@H]1CCCO1)Nc1ccc(F)cc1 260851180 ILVZZGOHEZUINE-ZPZUNKDASA-N 493.608 4.203 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1 408604838 IUKMEYAMEVXXDG-UHFFFAOYSA-N 488.606 4.082 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1 408614908 JQBXKIQHEHBJQF-GOSISDBHSA-N 477.948 4.270 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408643711 CFZSMDDZJHWAOP-NSHDSACASA-N 471.724 4.190 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408645924 VDSSVRSWYVCYCU-FCEUIQTBSA-N 472.541 4.026 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]2C1 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Cc1ccc(-c2nnc(-c3ccc(C(=O)Nc4cccc([C@]5(C)NC(=O)NC5=O)c4)cc3)o2)cc1 516459297 CNSXREOZHFMODF-SANMLTNESA-N 467.485 4.019 0 40 JIAB CCc1nccn1CCOc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OC 585269997 ABRNJQUUTIDSLF-UHFFFAOYSA-N 483.584 4.078 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)cc1OCCCn1cccn1 585274306 IQXUYCRGCWYTAT-NDEPHWFRSA-N 479.621 4.465 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccc(C)cc2)Cc2cc(F)c(F)cc21 643581356 NEJFIDQONQUUTB-UHFFFAOYSA-N 457.565 4.313 0 40 JIAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)c1ccc2nn[nH]c2c1 643582149 MNPMHMCXTUHTQO-FQEVSTJZSA-N 463.582 4.150 0 40 JIAB O=C(Nc1nnc(SCc2cccs2)s1)[C@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 1558917891 TYHXJICFICDLMF-JTQLQIEISA-N 452.533 4.162 0 40 JIAB C=CC(=O)N1C[C@@H]2C(=O)N(C)c3cnc4c(F)c(-c5c(O)cccc5F)c(Cl)cc4c3N2C[C@H]1C 1775953450 XDVMVEOFPVCHEL-SJKOYZFVSA-N 498.917 4.107 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)Cn2nnc(-c3cccs3)n2)cc1 887776 HUCBIJILLVXGRE-UHFFFAOYSA-N 492.580 4.014 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cccs3)c3nnnn3Cc3ccc(F)cc3)CC2)c1 1328357 FXBODGQNFZMFRT-DEOSSOPVSA-N 462.598 4.450 0 40 JIAB COC(=O)CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CCC[C@H]4C 2305875 QMCITVZUKDNFOF-CYBMUJFWSA-N 454.577 4.108 0 40 JIAB Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)cc2)cc1 2640228 FEOMXKADQWYIOG-DEOSSOPVSA-N 451.544 4.335 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)NCc1ccco1 2652996 SQDUASKTYLNFAE-UHFFFAOYSA-N 476.860 4.052 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C(=O)O)ccc3Cl)cc2)cc1 3256408 VIRCDPSSJARAFT-UHFFFAOYSA-N 488.949 4.189 0 40 JIAB O=C(OCC(=O)c1ccc(Br)s1)c1ccc(I)cc1 3309305 LMAUWTGHIISNJR-UHFFFAOYSA-N 451.079 4.155 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)c(OC)c1 3412386 AXFBDWWTVCHAEA-UHFFFAOYSA-N 451.136 4.030 0 40 JIAB COC(=O)[C@@](NC(=O)c1ccc(OC)cc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 3616925 UCWQPMZLBWGABC-KRWDZBQOSA-N 482.789 4.137 0 40 JIAB CCCc1nc2ccc(NC(=O)NCCC(=O)OCC)cc2c(=O)n1Cc1ccc(Cl)cc1 6501571 JEWUNKHADIHLHW-UHFFFAOYSA-N 470.957 4.125 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 8589950 BTGOMLHHHDLNRF-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1OC 8642515 REZKGWIPPYBJBD-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB O=C(CSc1ncccc1C(=O)Nc1ccnn1C1CCCC1)Nc1ccc2c(c1)OCO2 8879543 PBSQRMUXUDOTIG-UHFFFAOYSA-N 465.535 4.105 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2OC)s1 8912457 IJJZCNDJYRYCTK-UHFFFAOYSA-N 487.024 4.044 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)N[C@@H](C)c1ccccc1 9128649 BQHMANASDFKWNM-IGKWTDBASA-N 479.621 4.367 0 40 JIAB COc1ccc([C@@H](CNC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9256390 KSOGVWPHZOQANP-JOCHJYFZSA-N 488.588 4.022 0 40 JIAB COc1ccc(CCC2CCN([C@H]3CC(=O)N(c4ccc(Cl)cc4)C3=O)CC2)c(OC)c1 9287894 JVWZKQDQNGZTSC-QFIPXVFZSA-N 456.970 4.334 0 40 JIAB CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303580 OPHFHTMIGGRSBW-INIZCTEOSA-N 454.552 4.342 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCCO4)nnc2-c2ccncc2)cc1 9412282 GTNIEWSKSZAITO-UHFFFAOYSA-N 489.557 4.230 0 40 JIAB O=C(c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCC(C(=O)N2CCCCCC2)CC1 9579127 DUOPSZTUSQAKEE-UHFFFAOYSA-N 457.578 4.189 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)cc1OC 9632784 AHRAGNBMDXBASN-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB CC(C)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1nc2ccccc2s1 9671302 GRHSJFBVACFERE-UHFFFAOYSA-N 494.038 4.273 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2-c2ccccc2)c1 9671421 QPMPOOHINFJGJL-UHFFFAOYSA-N 474.542 4.445 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(C)ccc32)c(OC)c1 9855730 UQGUICMFYNIWTO-UHFFFAOYSA-N 456.498 4.197 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2N2CCN(c3ccccc3)CC2)cc1 9858098 HWLJYPONXGLRQK-UHFFFAOYSA-N 473.602 4.374 0 40 JIAB CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)N2Cc2cccnc2)cc1 9934098 ZWIKUXHAWZJOSJ-QFIPXVFZSA-N 478.936 4.500 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)[C@H](c3ccco3)C2)o1 9957074 KGLWRYTZNMKLNF-INIZCTEOSA-N 478.486 4.430 0 40 JIAB Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c(C)c1 9974009 BMPRIMKEKDPFBW-QGZVFWFLSA-N 465.413 4.414 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(F)ccc1F 10141618 XUSJUHXRTNHKAK-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)ccc2OC)cc1 10219396 DSKBWLHSMHKXET-CRYYWNKWSA-N 479.577 4.446 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCCSc2nnc(CCC(=O)Nc3ccccc3C)n2C)cc1 11276696 HTHTULPFTNJUMR-UHFFFAOYSA-N 494.621 4.164 0 40 JIAB CCCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Br)o2)n1 11854812 WCQLAPBCPUCJQX-UHFFFAOYSA-N 474.340 4.244 0 40 JIAB CCOc1cc(S(=O)(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OCC)cc1C 12420586 FFWWTMWQZFTLHT-UHFFFAOYSA-N 472.529 4.322 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 12541875 HFVBSISVKOKQHJ-UHFFFAOYSA-N 460.371 4.083 0 40 JIAB Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1C 12631128 ZLENJWGUSIJZSP-QGZVFWFLSA-N 452.532 4.293 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCSc4c(F)cccc43)ccc2Cl)C[C@@H](C)O1 12799344 MMBCWLIUDWEMHX-KSMMKXTCSA-N 499.029 4.244 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)c1ccc2c(c1)OCCO2 12875598 UNLIGHHDSCJYFL-UHFFFAOYSA-N 488.569 4.006 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 12907741 HCWQIHPKDITREN-UHFFFAOYSA-N 466.893 4.025 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1 13037986 FIYMABAEZVYFDJ-UHFFFAOYSA-N 482.584 4.385 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495298 NLAKIDKNFJLDRQ-SANMLTNESA-N 479.588 4.420 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1F 13506351 KVUIWRDEJWBVGQ-XMMPIXPASA-N 494.592 4.154 0 40 JIAB Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1 13659618 GVBFVBBFTLGZIK-UNMCSNQZSA-N 488.341 4.375 0 40 JIAB O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 14077457 UUOLKERREVASBQ-FQEVSTJZSA-N 494.038 4.346 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)NCc2ccco2)cc(Br)c1OCc1ccccc1 14121271 ZXPHLUKMSUSPBY-UHFFFAOYSA-N 487.350 4.018 0 40 JIAB CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(CCc3cccs3)c2C)C1=O 14182917 DHNWSTNGLMFOKT-AREMUKBSSA-N 479.602 4.458 0 40 JIAB CC(C)(C)C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1 14271765 VCQCUKPMEVAFGY-UHFFFAOYSA-N 459.015 4.162 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 19856699 STQJWYIHNWSAFR-UHFFFAOYSA-N 495.601 4.414 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1SC 20007305 LBQXKAFQLHOLNH-FQEVSTJZSA-N 470.616 4.254 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007937 FZFLIBRCXGJJSW-HXUWFJFHSA-N 466.456 4.373 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3)c(Cl)c2)cc1 20023314 IKAAWCJXXINSFD-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 20039254 TXBMJRVAHVBWCE-QGZVFWFLSA-N 484.574 4.473 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1Cl 20236556 VMZKTQBBQGVKHP-UHFFFAOYSA-N 488.949 4.189 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC(=O)Nc4ccccc43)c(Cl)c2)cc1 20489193 LAGLJERSZQQLSI-UHFFFAOYSA-N 455.923 4.048 0 40 JIAB CCOC(=O)c1ccc2[nH]c(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)cc(=O)c2c1 21098972 JDQYFQGQICIDEY-UHFFFAOYSA-N 481.599 4.184 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)C(O)(c3ccccc3)c3ccccc3)c2C)cc1 21331576 MKIAEPNWHOPJOJ-UHFFFAOYSA-N 469.541 4.215 0 40 JIAB Cc1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)cc1F 21942497 YVPHLQVEFWIDOZ-UHFFFAOYSA-N 457.914 4.183 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cccc(Br)c1 22248633 LNCNORVORXHKSK-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 22514338 FBZBKDMPSYFQPH-HSZRJFAPSA-N 470.547 4.301 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 22788350 KICBFQBZXFCPLU-PQCQUMGKSA-N 460.647 4.333 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O 23126162 AQOFEDITKMOXPL-UHFFFAOYSA-N 450.882 4.174 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CN3C(=O)N[C@](C)(c4cccc5ccccc45)C3=O)ccc2c1 23983287 WMJOBMBZYINJFW-GDLZYMKVSA-N 481.552 4.427 0 40 JIAB Cc1cccc(C)c1NC(=O)CCCSc1nc2ccccc2c(=O)n1CCCN1CCOCC1 25703182 FVOMLMVPAJJKAA-UHFFFAOYSA-N 494.661 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccccc2Oc2ccccc2)cc1 28209637 DHFOQCGVCLJQAA-OAQYLSRUSA-N 450.516 4.106 0 40 JIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 28244291 VADVLWIMTIZGFD-UHFFFAOYSA-N 457.895 4.171 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 28831772 QQZBLXFRHHRXEX-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CC[C@]1(C[C@H]2C[C@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=O)COC2(CCCCC2)O1 32068386 FFJBQYHVEXRFKH-OTGIWPJISA-N 466.578 4.187 0 40 JIAB COc1ccc(-c2nc(-c3cccc(NS(=O)(=O)c4ccc(NC(C)=O)cc4)c3)no2)cc1OC 32610551 DJXXXELZJUUQTP-UHFFFAOYSA-N 494.529 4.180 0 40 JIAB C[C@]1(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)Cc2ccccc2C(=O)O1 32904612 ZENDCRYAQQRILC-MUUNZHRXSA-N 451.526 4.386 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 33595500 ZIDWDSWMXOGTLL-LLVKDONJSA-N 482.368 4.483 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)[C@@H]1c1ccccc1 36356924 DDGCTJHKLUGKNW-VXKWHMMOSA-N 491.594 4.249 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 38773211 ILWXXYJGNJBIIW-SFHVURJKSA-N 486.565 4.306 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)c1 57489479 QPAAIZCGUZEPCT-UHFFFAOYSA-N 469.563 4.312 0 40 JIAB FC(F)(F)Oc1ccc(-n2nnnc2SCc2nc3sccn3c2Br)cc1 62620667 NQCJDZCHQQPJSO-UHFFFAOYSA-N 477.291 4.325 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 67289321 DDJVLGBBKQORHE-UHFFFAOYSA-N 493.317 4.169 0 40 JIAB CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(OC(F)(F)F)cc2)cc1 71761654 DMJCTAGTYQKWDE-UHFFFAOYSA-N 454.518 4.466 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3c[nH]c4ccccc34)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 89978312 UXRACQRELFXYTJ-SANMLTNESA-N 486.572 4.137 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N(C)c3ccccc3)c(C)cc2C)cc1 95117033 NQJWAINGCRNBAY-UHFFFAOYSA-N 458.605 4.262 0 40 JIAB Cn1c(=O)c([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2ccccc21 96222928 LSOWDMBICCCUDK-LJQANCHMSA-N 465.461 4.459 0 40 JIAB biogenic COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101243984 XDQFJJPVPZJBNG-NXCFDTQHSA-N 488.540 4.380 0 40 JIAB COCCn1c(C)cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1C 102226583 ZGODZUDWSYAVOY-WZGNDQMWSA-N 452.389 4.211 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccccc1 205805599 XWFMJDVVQFCVEB-PXLXIMEGSA-N 466.559 4.323 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4c(C)cc(C)cc4C)C3)cc2)CC1 222565699 IHJPTSCPNAVMHX-NRFANRHFSA-N 498.645 4.246 0 40 JIAB O=C(NCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223138300 JREWGXIVEOBHRK-VWLOTQADSA-N 464.993 4.021 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C(C)C 223317334 XLTOEYRRYDVIKO-GOSISDBHSA-N 490.622 4.279 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOc2ccc(F)cc2)ccc1Cl 223957723 GRKSONQGRNSGOU-UHFFFAOYSA-N 462.930 4.397 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1 224316927 XPKXPEPYPHRZLE-UHFFFAOYSA-N 478.614 4.188 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCCC2)cc1 224975597 HIFZQOUIOFQIQN-FQEVSTJZSA-N 480.605 4.265 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)s1 225117826 FYNBFIFFWGLVEG-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225644661 LOAYBPURKFKMLZ-HNNXBMFYSA-N 483.392 4.331 0 40 JIAB CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)s1 225753510 OIZBVOPMPRRGHK-UHFFFAOYSA-N 478.646 4.266 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 225868801 SXXUJAROBKATIX-SFHVURJKSA-N 468.575 4.328 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cc(Br)cc3C)CC2)cc1 226046761 QIRSXGXTGMUNEF-UHFFFAOYSA-N 465.413 4.414 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408591078 IRHYATHTPIXSMG-SECBINFHSA-N 485.709 4.427 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(NC(=O)N4CCCCCC4)cc3)CC2)c1C 408594334 OMYRPAHTPINTMQ-UHFFFAOYSA-N 470.639 4.222 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(Cl)c3)cc2)c1 408610688 VHZSFNZZEGFZGU-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCc1nnc(S/C(=C\c2cc(Br)c(OC)c(Br)c2)C(=O)O)o1 408631441 JDAWSIXOTJJJHI-POHAHGRESA-N 464.135 4.383 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408638759 DJHCBBAZEKYJCK-IBGZPJMESA-N 468.509 4.317 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408653311 FEDBRAGUWYLOPQ-IAGOWNOFSA-N 473.312 4.245 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(=O)OCC(C)C)c1 408655943 DQNJPHMXCXVADF-UHFFFAOYSA-N 474.941 4.362 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408659264 KJWYOVHQFDCDJZ-HJMATGOFSA-N 486.568 4.272 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21)Nc1ccccc1 408671263 KGEBMMGMWBLAIN-VUUXHMSQSA-N 487.353 4.024 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3)c(C)c2)cc1 408680429 YXPCLUQDVYEYNB-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(F)c1 408694460 HPLOPXMGKCTNJU-UHFFFAOYSA-N 483.389 4.087 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3ccccc3)c2=O)=N1 409036263 VGJVTPMSDGWXCJ-XOYGFPHKSA-N 497.016 4.241 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccccc2Cl)[C@@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409068081 KDKDNWZUVLIYFN-BZGJKYSBSA-O 457.312 4.149 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409127784 JWKIRJBSTAFYQH-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB COc1cc(C2=N/C(=C\c3ccccc3OC(=O)c3cccc(C)c3)C(=O)O2)ccc1OC(C)=O 409192351 WQNKAARMXUOKQA-STZFKDTASA-N 471.465 4.493 0 40 JIAB CCOc1cc(C(=S)N2CCC(C(N)=O)CC2)ccc1OCCOc1ccccc1Cl 409194493 CIUQBZCFPPXODZ-UHFFFAOYSA-N 462.999 4.069 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc3c(c1)n(C)c(=O)n3C)c1cn(CCC(C)C)c3cccc(c13)N2 524730358 GRXOZUHWIHPMLW-RUZDIDTESA-N 497.599 4.078 0 40 JIAB biogenic COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(=O)c2c(nc3cc4c(cc3c2C)OCO4)C[C@H]1C 524731979 RQQQHRCDGYOEST-JUTIIYIPSA-N 481.888 4.332 0 40 JIAB biogenic Cc1nccn1CCCOc1cccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)c1 585274148 SIJXMRSCPWSXJB-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cn2ccc3ccccc32)Cc2ccccc21 643555751 BIGRRORSXYXBEU-UHFFFAOYSA-N 495.627 4.324 0 40 JIAB O=C(Cn1cc(C(F)(F)F)cn1)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643581936 HMHVBRXJVFJODV-UHFFFAOYSA-N 477.458 4.070 0 40 JIAB CC1=C(C(=O)Nc2ccc(I)cc2)[C@H](c2ccc(Cl)cc2)NC(=O)N1 645535 OHYMBTQIZBOGHS-INIZCTEOSA-N 467.694 4.211 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1 879752 PBEYIMCVGUZEKO-VGOFRKELSA-N 451.592 4.153 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccccc3)cc2c1 880213 YSZOIQOTSBYSOJ-UHFFFAOYSA-N 487.581 4.342 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C3CCCCC3)cc2c1 926037 PAEWOCWUMNAVCK-UHFFFAOYSA-N 486.620 4.469 0 40 JIAB CCCCSc1nc2c(sc3nc(N4CCOCC4)c4c(c32)CC(C)(C)OC4)c(=O)[nH]1 1865796 LTNYFYNUBBBJTL-UHFFFAOYSA-N 460.625 4.113 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc3sc4ccccc4n23)sc2c1CCCC2 2083161 JMNLVMPRMNAWLC-UHFFFAOYSA-N 458.590 4.402 0 40 JIAB COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc(OC)c1 2361761 IKCRYIPVXLGUJT-UHFFFAOYSA-N 454.483 4.331 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCC3)N1CCCC1 3493694 AEKFRMVHZZNGTH-UHFFFAOYSA-N 453.633 4.294 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5461480 FDLTZZCJHNWUFH-FTJBHMTQSA-N 488.584 4.408 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccccc1I 8895040 FCNVQVRZUPYZJG-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 8895078 ODLULHKULNBXFU-RUZDIDTESA-N 463.603 4.079 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1cccc(S(=O)(=O)N2CCCCCC2)c1 8899372 KSWMGAJHOUSJLI-UHFFFAOYSA-N 481.622 4.104 0 40 JIAB CC(=O)Oc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=CN23)cc1 9109059 PPAQNPAUHBDQFS-CWTOASCOSA-N 492.531 4.319 0 40 JIAB C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)OCCO3 9112348 OZGCTXKVLJTJAS-LJQANCHMSA-N 496.629 4.271 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9236813 MQDALSMPXAMEMA-ROUUACIJSA-N 474.384 4.064 0 40 JIAB CC(=O)NCc1ccc(C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)s1 9245516 FSVJRMZPYDEQJH-UHFFFAOYSA-N 451.573 4.322 0 40 JIAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 9290806 GOSHRAYEYYYJCV-FQEVSTJZSA-N 480.424 4.167 0 40 JIAB COc1ccc(-n2c(Cn3c(=O)sc4ccccc43)nnc2SCc2ccccn2)cc1 9382895 AGEGMIWVMHZFAH-UHFFFAOYSA-N 461.572 4.388 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 9465091 LIAIKQRUTODQPA-UHFFFAOYSA-N 459.531 4.150 0 40 JIAB COc1ccccc1Nc1nnc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 9508202 XCYPUKAVMMJVBS-HNNXBMFYSA-N 496.618 4.207 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(NC(=O)c2ccc(=O)[nH]c2)c1 9515084 ZCWSOTMEPLUSSG-UHFFFAOYSA-N 475.954 4.103 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O 9586535 FKKZRKPMDLPISZ-UHFFFAOYSA-N 489.553 4.205 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)Nc1ccc2c(c1)OCO2 9599917 ZEXCNILDVDJUEQ-UHFFFAOYSA-N 482.465 4.269 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)c1 9632744 HOSFFQQGKIQPAJ-UHFFFAOYSA-N 487.003 4.126 0 40 JIAB Cn1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2[nH]c(=O)n(Cc3ccccc3)c(=O)c21 9821445 ZFCYXRXRKSHTDS-UHFFFAOYSA-N 476.842 4.001 0 40 JIAB COc1cc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc(OC)c1 9829937 UXYHYTZLBOBBQH-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CC(C)C)cc1 9934103 YGWRJEHGTGNBGN-JOCHJYFZSA-N 453.539 4.306 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)sc2c1CC[C@@H](C)C2 9955633 WIFQZIRRYKFLNC-LLVKDONJSA-N 487.559 4.169 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)Nc2ccc(Cl)cc2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9972870 TVCUMBKBFTVASD-FCHUYYIVSA-N 495.915 4.431 0 40 JIAB O=C(NC(=S)Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc2c(c1)OCO2 10003029 GFPKFGRSLLHVSH-UHFFFAOYSA-N 452.879 4.399 0 40 JIAB CN(Cc1cccc(Cl)c1Cl)C(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10093907 YLXYYJNUJCBKME-UHFFFAOYSA-N 487.313 4.325 0 40 JIAB COc1ccc(N2CCn3c(SCC(=O)Nc4nc5ccc(C)cc5s4)nnc32)cc1 11027615 IHHGNFHASQXDEX-UHFFFAOYSA-N 452.565 4.087 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(OC)cc1 12484264 IYMZKNGKONUILG-JOCHJYFZSA-N 483.590 4.159 0 40 JIAB CCN(Cn1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12554840 YUEUOBSQRAHCKY-LJQANCHMSA-N 463.028 4.190 0 40 JIAB C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@@H](C)O1 12771490 WPDZRMISAYYIHI-BETUJISGSA-N 476.904 4.409 0 40 JIAB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 12798961 RWINPHDRUKWTRO-UHFFFAOYSA-N 479.650 4.002 0 40 JIAB CCCC(=O)Nc1ccc(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1 12816950 MJOROUVCRZXILH-UHFFFAOYSA-N 465.457 4.275 0 40 JIAB CN(C(=O)CSc1nnc(-c2ccccc2F)o1)c1ccccc1C(=O)NCc1ccco1 12990980 QLPXTGSCISPQIP-UHFFFAOYSA-N 466.494 4.154 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2 13131972 OHLQUDPQBDLIOC-UHFFFAOYSA-N 478.636 4.077 0 40 JIAB COCCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)NCc1ccco1 13160304 XRTFGSVWZDYLPE-UHFFFAOYSA-N 478.574 4.172 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498531 SAFDYMZCBYAMLE-AHWVRZQESA-N 486.620 4.402 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(C)cc1 13502499 WCCVKALOGHVUNG-RUZDIDTESA-N 459.550 4.019 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1cccnc1 13506348 FLVHQCIDPAJYEQ-VWLOTQADSA-N 490.629 4.269 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3ccccc23)C1 13563338 AMCLTFPPBUYLHJ-XMMPIXPASA-N 491.657 4.021 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccccc2)cc1 13647749 PMNSPSFRTQARDF-IBGZPJMESA-N 450.560 4.258 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)CC1 13682888 MMRGIGMJGOKNSQ-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)c(C)s1 13956346 APGWKNJZTMORAN-MRXNPFEDSA-N 472.640 4.289 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(OCC(C)C)c4)cc3)nn12 14273952 IHOIZYJVERPMFB-UHFFFAOYSA-N 494.646 4.255 0 40 JIAB CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15279982 SEEHWAXASHFECU-OAHLLOKOSA-N 497.038 4.421 0 40 JIAB COc1ccc2c(CC(=O)Nc3ccccc3C(=O)NCc3ccc4c(c3)OCO4)coc2c1 16045844 POJDJLWLFFKOFM-UHFFFAOYSA-N 458.470 4.281 0 40 JIAB CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C 16806438 ZSNXLXLJHLHOSF-QHCPKHFHSA-N 451.519 4.154 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1 18079360 OTZWAVCFJDTOAQ-CQSZACIVSA-N 476.927 4.050 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19861071 IJBRZVVBKJQDNG-SFHVURJKSA-N 450.988 4.308 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1C 20007010 QPTULZLHRRCLRB-NRFANRHFSA-N 472.994 4.494 0 40 JIAB COc1ccc(CNC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC 20024670 MLTGHIJYNSMFJB-UHFFFAOYSA-N 494.613 4.094 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 20036246 AZOSOPSLQGHQFK-GFCCVEGCSA-N 464.893 4.011 0 40 JIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 20043317 MQEYEFYTUDOEHP-QFIPXVFZSA-N 460.596 4.006 0 40 JIAB O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20573540 AGCZSGMQXJQNMB-UHFFFAOYSA-N 454.526 4.106 0 40 JIAB biogenic COc1ccc(C(=O)Nc2c(-c3ccccc3)nc3c(C)cccn23)cc1S(=O)(=O)N1CCCC1 21832016 JODZBSVEGFQVDB-UHFFFAOYSA-N 490.585 4.355 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccncc4)CC3)c3cnn(C(C)C)c3n2)cc1 22140675 HWWQXICWDRNJKH-UHFFFAOYSA-N 454.578 4.341 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)cc1F 22248701 DFYIUWUOWLQEBO-UHFFFAOYSA-N 493.782 4.290 0 40 JIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 22529538 FTTYIEWYAUWZMY-IBGZPJMESA-N 466.987 4.319 0 40 JIAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCN(C)CC2)nc(-c2ccncc2)n1 22936344 XXADWDPKOOJFPZ-CAOCKLPOSA-N 462.686 4.304 0 40 JIAB biogenic,in-vitro COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1 23119115 COTRBDSMUCTSOC-JOCHJYFZSA-N 495.528 4.248 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCCOc3ccccc3Cl)nc2c1 23598456 XMWQOKLKUPTIJK-MRXNPFEDSA-N 474.966 4.187 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)CC1 23805004 JAJADVWKUSJHJY-MDZDMXLPSA-N 469.988 4.075 0 40 JIAB COc1ccccc1CNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1 23955998 ONIVXUZULQOTFS-UHFFFAOYSA-N 486.041 4.324 0 40 JIAB COc1ccc(OC)c(CN2CCN(C(=O)c3ccc(OCc4ccccc4)c(OC)c3)CC2)c1 24664411 MFQKWWWIPBUTOS-UHFFFAOYSA-N 476.573 4.249 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)c3cc4c(c(OC)c3)O[C@H](C)C4)n2)cc1 28714799 LKBINGXQPXOPRE-MRXNPFEDSA-N 451.523 4.220 0 40 JIAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1cccc(OCc2ccc(F)cc2)c1 30391616 GKBCAJSTMXFGPV-DEOSSOPVSA-N 468.550 4.120 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1 32882125 XTAHFAXLJACSBE-HXUWFJFHSA-N 455.967 4.136 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nc(SCC(=O)Nc3ccccc3F)cc(C)c2c1 33087761 CHRUQYTYYHQHJW-UHFFFAOYSA-N 461.584 4.444 0 40 JIAB CCN(CC)c1ccc(-n2c(C)cc(/C=C3\NC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1 35104043 JCPQPCJKGLEXCX-HAHDFKILSA-N 490.560 4.413 0 40 JIAB Cc1cccc(-n2c(SCc3cc(Br)c4c(c3)OCO4)nnc2N2CCOCC2)c1 40154970 VXQGRHZEWBBWGJ-UHFFFAOYSA-N 489.395 4.196 0 40 JIAB CN(c1ccccc1C(=O)NCc1ccc(CN2CCCC2)cc1)S(=O)(=O)c1ccccc1 44871520 JFPGYQDTHJODKT-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1cccc(Br)c1 67218080 CZRFMDYGRQDFQK-UHFFFAOYSA-N 490.766 4.269 0 40 JIAB O=C(NCCNc1ccc(C(F)(F)F)cn1)[C@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc21 84582021 NXDHGSALMOBKMK-OALUTQOASA-N 460.500 4.024 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 96318762 VVQYQTMNXFHZGL-UHFFFAOYSA-N 479.527 4.097 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)O[C@@](OC(C)=O)(C1)[C@H](C)[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@@H]12 104066651 MAIRNOZOLLQOQZ-VPOSERNRSA-N 450.572 4.161 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104652079 KYXARRNYUMKGMY-OZIGNCPNSA-N 497.617 4.116 0 40 JIAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NC(=O)C[C@H]3C[C@H]4CC[C@H]3C4)cc2)n2c1CCC2 104868315 BOIPLMSOTLTJCK-RYQLBKOJSA-N 450.535 4.439 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 108163925 SOEVQOSZWAMDPO-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@H]3CC[C@H](C3=C(C)C)[C@H]2C1=O 169293674 ZOWFYCUQIGXTKQ-OIWPKRNSSA-N 451.350 4.159 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223037432 WQPXGPUXSPVEPS-OAQYLSRUSA-N 479.440 4.361 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(OC(C)C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223113676 ILSQVMIBWATAQO-XMMPIXPASA-N 458.624 4.386 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 223642686 QQLPVHDTZMUYCF-XMMPIXPASA-N 456.583 4.115 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223680442 NAZDYKNXMPRQIE-SFTDATJTSA-N 463.588 4.018 0 40 JIAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1C 223934337 BMAAREULFZBPNC-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB CCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 224326082 OOQCPGCXKMCVIE-UHFFFAOYSA-N 476.664 4.200 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)s2)ccc1NS(C)(=O)=O 225415530 JUUNWCAWWJIBQC-VQTJNVASSA-N 474.633 4.009 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 225545433 YFROOYBNQVWFTP-VWLOTQADSA-N 472.585 4.085 0 40 JIAB Cc1ccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225744704 MHERWWKDTGLBGK-UHFFFAOYSA-N 452.601 4.331 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 244998746 KRNOOBOMUJFMNR-UHFFFAOYSA-N 474.586 4.494 0 40 JIAB CCOC(=O)COc1cccc(NC(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2C(=O)c2ccc(F)cc2)c1 245224964 JBLCGVACXNLYHO-NMNUPHIUSA-N 468.525 4.180 0 40 JIAB NC(=O)CC1(COc2cccc(Cl)c2)CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1 257236424 HCDCRFOILIVJRP-UHFFFAOYSA-N 491.824 4.372 0 40 JIAB Cc1cc(C(=O)N(C)C[C@@]2(O)CCCN(c3ccnc4ccncc34)C2)ccc1NCc1ccccn1 257247479 IZEYKOXPBZNBKE-LJAQVGFWSA-N 496.615 4.049 0 40 JIAB CC(C)(C)OC(=O)N1CCO[C@H](c2cccc(Nc3cnn(CC(=O)Nc4cccc(F)c4)c3)n2)C1 257273280 NFYWWMLANCWTPI-NRFANRHFSA-N 496.543 4.108 0 40 JIAB COc1ccccc1CN(Cc1c[nH]c2ccccc12)C(=O)COc1c(OC)cccc1C(=O)O 257298286 RLBIHBSKOFCERX-UHFFFAOYSA-N 474.513 4.491 0 40 JIAB Cc1ccc(C2(C(=O)N3C[C@@H](c4ccc(F)cc4)[C@@]4(CCCC(=O)N4C)C3)CCOCC2)cc1 257329496 XKFBWCUTBASNSR-RBJSKKJNSA-N 464.581 4.189 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)Nc1ccc(N3CCCCC3)cc1)O2 260902596 SRWVICMVZOKEGE-HSZRJFAPSA-N 471.623 4.140 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 408528570 GORLYQQWGSVTIE-UHFFFAOYSA-N 466.559 4.244 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408592372 KCHWMDXDQCSZAP-OAQYLSRUSA-N 463.386 4.199 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccccc2)c1 408619064 LNVAPIPWHXXEPI-UHFFFAOYSA-N 460.596 4.128 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2Cl)nnc1-c1ccc(NC(C)=O)cc1 408639437 WXKKXVPZDMZHSC-UHFFFAOYSA-N 487.969 4.094 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5C)C4)cc3)C(=O)[C@@H]2C1 408649874 ALYCWGBQKBKGBV-DZFGPLHGSA-N 492.959 4.453 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 409027723 PUWOGALSVXVAML-UHFFFAOYSA-N 473.035 4.418 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)cc1 409060666 SMKACECABMCMSC-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1 409127123 PBBMWRTWOYOLGB-UHFFFAOYSA-N 479.602 4.291 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 409197953 SNFZVCOACIQZRE-UHFFFAOYSA-N 468.575 4.360 0 40 JIAB Cc1cccc(CN2CCCCCc3cccc(C(=O)N(C)C4CCC4)c3OC[C@@H](O)[C@@H](O)CC2)c1 1615120496 LGKZUQQLDYMQOT-WUFINQPMSA-N 494.676 4.339 0 40 JIAB COc1ccc2cc(CN(C3CCCCC3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 915064 SQPQTOQRTZQKGG-UHFFFAOYSA-N 498.630 4.373 0 40 JIAB COc1cc(-c2nc(C(=O)NC[C@@H]3CCCO3)cc3c2[nH]c2ccccc23)cc(OC)c1OC 2120741 UNOZKAJTQWGIOS-INIZCTEOSA-N 461.518 4.318 0 40 JIAB biogenic CCOc1ccc(NC(=O)CSc2nnc3n(-c4ccccc4)c(=O)c4ccccc4n23)cc1 3292008 WMKBVDUQHNXIKU-UHFFFAOYSA-N 471.542 4.163 0 40 JIAB CCN(CC)CCCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCc1ccccc1 6193029 FGDNBUXPJIMVCC-UHFFFAOYSA-N 480.678 4.188 0 40 JIAB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3ncc(-c4nnc(S)n4C[C@@H]4CCCO4)c3N2)cc1 8782515 ZXVCMIYSNOQORB-USXIJHARSA-N 480.516 4.278 0 40 JIAB COc1ccc(-c2coc3c(C)c(OCCN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)ccc3c2=O)cc1 8878947 DBRSMOLDMNDUNW-IRLDBZIGSA-N 498.579 4.437 0 40 JIAB biogenic CCOC(=O)c1oc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928324 JILZDTPWGNJZQE-KRWDZBQOSA-N 476.938 4.055 0 40 JIAB Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Sc1nnc(Nc2ccccc2F)s1 9058043 LAPQYKFZZRFFOR-AWEZNQCLSA-N 459.572 4.273 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)CC 9125801 MNBSXHJZARMDLJ-LJQANCHMSA-N 470.513 4.209 0 40 JIAB Cc1c(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9184330 NKVBZOXTYMOGKD-INIZCTEOSA-N 485.945 4.014 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccc(F)cc1 9234180 HOUFYYSWOVXUBS-HYARGMPZSA-N 484.549 4.462 0 40 JIAB Cc1nnc2n1N[C@H](c1ccc(Cl)cc1)[C@H](C(=O)Nc1ccc(Br)cc1)S2 9237486 LPARMYBVDCFDDU-HZPDHXFCSA-N 464.776 4.400 0 40 JIAB C[C@H](OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)C(=O)NCc1ccccc1 9244479 MYHBQNWFCLTBBO-SFHVURJKSA-N 450.560 4.113 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cc(OC)ccc2OC)[nH]c2ccccc12 9288202 KZUPCAMOJPIKKU-MUUNZHRXSA-N 499.567 4.160 0 40 JIAB COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 9439391 SYWPJIRRJAEEOY-UHFFFAOYSA-N 490.931 4.085 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 9446362 OCLWZLMIVBGMIY-UHFFFAOYSA-N 450.973 4.141 0 40 JIAB COc1ccc(NC(=O)c2ccc(C)n2C)cc1S(=O)(=O)Nc1cc(C)ccc1Br 9467602 XDYJYZWAPGYCEN-UHFFFAOYSA-N 492.395 4.466 0 40 JIAB CCOC(=O)N1CCN(C(=O)CSc2cn(Cc3ccc(F)cc3)c3ccccc23)CC1 9489799 TTXJHJWKVQTFCM-UHFFFAOYSA-N 455.555 4.222 0 40 JIAB O=C(COc1cccc(Br)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9512377 SMMOSCLFQYJNEI-UHFFFAOYSA-N 459.262 4.322 0 40 JIAB COc1ccc(-c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)ccc2OC)cc1 9512445 LDRVJWPWDURVLQ-UHFFFAOYSA-N 486.615 4.472 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(NC[C@H]4CCCO4)s3)[C@H](c3ccco3)C2)cc1 9546765 HHXFNIRQXHCHLC-MJGOQNOKSA-N 499.618 4.201 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccco1 9671870 MQHNHGGVDLWLOL-RRNJLGJUSA-N 481.662 4.489 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(SCc3nnc(-c4cccs4)o3)nnc12 9715891 QVYHYKXZIAWQDD-UHFFFAOYSA-N 452.565 4.494 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9728429 QOVUXUGSRYZANO-OAHLLOKOSA-N 493.054 4.366 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 9912802 YEIGFYOGTLPDBA-UWJYYQICSA-N 471.604 4.136 0 40 JIAB Cc1cc(N2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)nc(C(C)C)n1 9953699 AEFRQRVTKKKQMZ-XMMPIXPASA-N 470.573 4.325 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2cc(C)cc(C)c2)cc1OC 10110243 WTDUANDEGXVMPD-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1C 10443427 VYGZUSOHANEQTP-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 10448547 ZAFZHIWMGIYSPX-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)oc2c1 12111556 PTQAEYNVHXESRJ-HXUWFJFHSA-N 453.560 4.054 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)c3nnn(-c4ccc(OC)cc4)c3C)c(C)o2)cc1OC 12415656 XFZFRCHXXYCVIA-UHFFFAOYSA-N 478.505 4.312 0 40 JIAB CCN(Cn1nc(-c2ccc(Cl)cc2)n(-c2cccc(C)c2)c1=S)[C@H]1CCS(=O)(=O)C1 12555816 CKTXZLKQEPYYMP-FQEVSTJZSA-N 477.055 4.499 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 12707795 QXTJEGCCOUXMCX-OAQYLSRUSA-N 452.530 4.194 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)cc1 12889264 GSXSZLGGKKFRMO-GOSISDBHSA-N 450.560 4.054 0 40 JIAB CCOCc1c(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)oc2ccccc12 12906525 OEPQCCQXLAMBRG-UHFFFAOYSA-N 489.494 4.385 0 40 JIAB Cc1nn(C)cc1CNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F 13124044 XPUBGXGHRWQPGG-DLBZAZTESA-N 497.319 4.278 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C)c1ccc2c(c1)OCCCO2 13127916 NFUDUEWHLLACRA-QFIPXVFZSA-N 470.570 4.388 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506528 VZLNWXCTKLXKBA-XMMPIXPASA-N 494.592 4.235 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)c(F)c2)o1 13506665 COQIXAWHWCSOOX-XMMPIXPASA-N 481.524 4.192 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)c1 13506759 SLAWUAYIDVXZBF-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB CCc1ccc(CN(C(=O)COc2cc(C)c(Cl)c(C)c2)[C@H]2CCS(=O)(=O)C2)cc1 13514088 FKSSSTCGBUVHTJ-FQEVSTJZSA-N 450.000 4.114 0 40 JIAB Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C[C@H]2CCCO2)c(C)n1CCC1=CCCCC1 14245090 SCZQGACDCQTIRW-OAQYLSRUSA-N 499.681 4.159 0 40 JIAB O=C(Nc1ccc(I)cc1F)c1ccccc1I 14272891 PVRHRSDNASZSQV-UHFFFAOYSA-N 467.019 4.287 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccc(O)cc1 15081116 LCFKURXMEYVYQG-JMDODURXSA-N 486.568 4.326 0 40 JIAB O=C(CN1CCN(C(=O)c2cc(Cl)sc2Cl)CC1)Nc1ccccc1C(F)(F)F 15812291 MJIZUTIPIBXTTG-UHFFFAOYSA-N 466.312 4.470 0 40 JIAB CCCCc1c(O)nc(SCC(=O)Nc2ccc(C)cc2)n(-c2ccc(OC)cc2)c1=O 15979646 CKWIZIQODMMMPS-UHFFFAOYSA-N 453.564 4.329 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N12 16000963 ZKYGSPSZRQWGMK-NZCWTCFWSA-N 458.901 4.495 0 40 JIAB CC[C@H](C)NC(=O)CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1 16207526 RQIUSUVJLNATAF-LBPRGKRZSA-N 453.973 4.289 0 40 JIAB O=C(/N=c1\sccn1Cc1ccccc1F)c1ccc(CS(=O)(=O)c2ccccc2)o1 17368861 HHIVTOZJPOZDIN-GYHWCHFESA-N 456.520 4.045 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 19868280 XBWBUQYDQNCDHI-UHFFFAOYSA-N 493.025 4.477 0 40 JIAB CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20110397 SGWNQUDGBDHSLY-UHFFFAOYSA-N 465.413 4.192 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)cc1 20491513 KAHDHTHVVMIRCR-RDPSFJRHSA-N 474.623 4.008 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccccc2OC)cc1C 22247550 YKRUMVFZAMPOLV-GBXCKJPGSA-N 496.629 4.169 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2F)cc1C 22268305 BDBXMSRGWOWEPR-QFIPXVFZSA-N 456.539 4.061 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)c1 22747577 SSJPRAHXFBHWJP-UHFFFAOYSA-N 489.553 4.411 0 40 JIAB Cc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 22928503 JXXCMZFWNVSAAB-SANMLTNESA-N 474.609 4.123 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)c(C)n2n1 23055312 GIJVZAZEYXEKOK-LJQANCHMSA-N 472.684 4.047 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCCC2)cc1 29383856 ZGUZTDKKUIHZMZ-UHFFFAOYSA-N 453.539 4.260 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1c2ccccc2CC[C@@H]1C 32665101 FYNWPLLXVZVDFK-IBGZPJMESA-N 453.583 4.100 0 40 JIAB Cn1c(=O)c2c(-c3ccc(F)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(F)cc1)Oc1ccccc1-3 35178591 ZWYZAWWROMMEGN-VWLOTQADSA-N 471.463 4.455 0 40 JIAB COc1ccc2c(C(=O)CN3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c[nH]c2c1 35840390 ARXCKGOHBCGCFS-SANMLTNESA-N 479.536 4.255 0 40 JIAB CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 44845879 XNUZXPYRGFUXOV-XMMPIXPASA-N 492.572 4.481 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)NCc1ccc(CN2CCCC2)cc1 44857353 LLRFSNLTNUDZAF-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1Cl)c1ccc2nsnc2c1 59294477 JLPUXJPRHJDQLX-UHFFFAOYSA-N 474.736 4.076 0 40 JIAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)ccc3c2=O)cc1 67341498 CHPRYQVOEOCQLZ-UHFFFAOYSA-N 480.402 4.423 0 40 JIAB COc1cc(N2CN=C3S[C@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3C2)ccc1Cl 72333619 XFUZAKRATNLAGT-LJQANCHMSA-N 458.971 4.029 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3ncn(-c4ccc(C(F)(F)F)cc4)c32)c(OC)c2c1OCO2 78546812 CVJGOIFKWKOTQW-CYBMUJFWSA-N 461.396 4.111 0 40 JIAB Cn1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)c2c3c(cccc31)C(=O)c1ccccc1-2 85409600 CIINVFVKJSQVPF-UHFFFAOYSA-N 464.569 4.146 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C2=N/C(=C\c3sc(Oc4ccccc4)nc3Cl)C(=O)O2)c1 96310825 VUXNACVMCDUSLF-VBKFSLOCSA-N 489.962 4.184 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102767092 PMPHXELDAIEPJO-OTNCWRBYSA-N 474.513 4.072 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccc(F)cc2)cc1 113937431 HQWUYZSEWIROAC-UHFFFAOYSA-N 464.465 4.337 0 40 JIAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 222771729 RFJCKYGBDZWHHB-GOSISDBHSA-N 474.623 4.179 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)Nc2nnc(SCC)s2)cc1)S(C)(=O)=O 222805497 KMZOUHHJAUTDPX-UHFFFAOYSA-N 492.648 4.267 0 40 JIAB CC(C)N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222849313 CTTVXMODMXJAAS-WOJBJXKFSA-N 451.504 4.119 0 40 JIAB COc1ccccc1CNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222852928 LNWQBBYIJNLMQS-LJQANCHMSA-N 466.965 4.461 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223064885 FUHORBOWYLOGRP-IAGOWNOFSA-N 462.974 4.068 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114957 RZGSUAPQDAFOCA-GCJKJVERSA-N 458.624 4.304 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)s2)cc1 223213630 HOQLOKQBEAFXQE-UHFFFAOYSA-N 482.562 4.487 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223420771 AICUESVRQFTIIN-SANMLTNESA-N 462.571 4.278 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 223738805 YYJRPOFHVVRBEN-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1c(F)cccc1F 224888042 NPTZYIPLIIWAGS-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br 225204331 CVCCXKSULOSAPO-INIZCTEOSA-N 455.352 4.144 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 225712563 HDTDWDAHGMASIT-UUOWRZLLSA-N 450.560 4.083 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2ccc4ccccc4c2O3)cc1OC 225825313 UYCGDOVJIVEYMA-UHFFFAOYSA-N 467.543 4.046 0 40 JIAB COc1ccc(OC)c(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 225984509 LWIDBXFNSCGJCF-UHFFFAOYSA-N 454.548 4.019 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21)Cc1ccccc1Cl 260747094 ZZFXIWKOVVSHMA-NRFANRHFSA-N 477.026 4.445 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)ccc2C)CC1 408557807 ODEWPHGYJQSRLQ-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(C)c4)cc3)C2)cc1 408582060 VGXXHZHYOJONEL-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc5ccccc45)c3)C(=O)[C@H]12 408658164 IBZUIXPDDYEESU-GDYWIIFWSA-N 480.520 4.337 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@H]12 408664862 POFUXABPDJINJO-IOYVRGJCSA-N 498.457 4.203 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c1 408669952 WKZUOCHDVUUEJX-GOSISDBHSA-N 456.498 4.456 0 40 JIAB Cc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)c(C)c2)CC1=O 408672054 VAFAQVYCWRPORZ-SFHVURJKSA-N 454.482 4.063 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCCC1 408693531 YTKRITUMDGKPQA-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCC1 408697645 KKLKFRALYGJJIK-UHFFFAOYSA-N 471.348 4.024 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 408920204 BERAYBKHQUKYKS-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CC1=C(C(N)=O)[C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)Nc2ccccc2C)=N1 408985795 AYJSABDPKKHGMR-LJQANCHMSA-N 463.390 4.433 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl 409027722 GTDUKNKNXOHEDQ-UHFFFAOYSA-N 467.827 4.321 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2CC)c1 409132315 ZVVONWAFCAOVIU-QGZVFWFLSA-N 495.605 4.005 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OCc3ccc(F)cc3)c(OC)c2)N2NC=NC2=N1 409180333 WLAWJEZGKBHOGJ-HSZRJFAPSA-N 466.513 4.290 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(C)cc1 409268703 XXHGFECLOPIOHZ-UHFFFAOYSA-N 466.559 4.178 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1NS(=O)(=O)c1cncc(F)c1 501798408 NJFFCKVLFQGKLW-UHFFFAOYSA-N 489.472 4.150 0 40 JIAB CC(C)C[C@H](C(=O)NCc1cccc(Cn2cnc3ccccc32)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 516772143 PTLBVZXLJAYTGG-JQYIIUTOSA-N 484.600 4.067 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)C2)cc1 524357468 WBAPZIWHXLGLSH-HXUWFJFHSA-N 475.593 4.413 0 40 JIAB COC(=O)C[C@H](c1cccs1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524731643 FTWBSLSPIUFRDP-OYLFLEFRSA-N 469.515 4.086 0 40 JIAB biogenic COc1cc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1ccnc1 585270658 HRTWXVJDVXOPGI-SANMLTNESA-N 486.012 4.338 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(C)n3)CCO2)C1=O 643555731 DLUMQKHGBBJSTN-NDEPHWFRSA-N 479.621 4.035 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)c(Br)c1 849910 WZVIOFSPWODMMR-UBFBPUDLSA-N 488.337 4.393 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c(C)c1 885018 HLCBDEPSVISBOW-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 1000090 WSUWUVSLYRROAJ-YJADQXIJSA-N 489.984 4.429 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl 1363750 SBFGGTPYOCLIDU-MRXNPFEDSA-N 453.029 4.302 0 40 JIAB CCC[C@H](NC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2098127 RWTNURFEKJPARC-UWJYYQICSA-N 451.519 4.137 0 40 JIAB biogenic CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2152694 QENHFZIYVBWLRO-REWPJTCUSA-N 466.379 4.415 0 40 JIAB biogenic COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2410747 XZWCBPKCGOACNU-OXJNMPFZSA-N 470.319 4.288 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NC(=O)NCc1ccccc1 2618323 BGTIHEUFHUAWHA-UHFFFAOYSA-N 479.512 4.331 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc3c(c2)-c2ccccc2C3)cc1S(=O)(=O)N1CCCC1 2639196 MXCKIVBPLMBPNG-UHFFFAOYSA-N 491.565 4.091 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)c(OC)c1 2688538 GRKWOHQEPJPLFS-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1 3059251 CFZNFAOFNTXCNO-UHFFFAOYSA-N 479.583 4.414 0 40 JIAB CCN(CC)[P@@]1(=O)OC(c2cc(OC)c(OC)c(OC)c2)=Nc2c1c(C)nn2-c1ccccc1 3182811 AFNNKTVMDLGOSP-UMSFTDKQSA-N 484.493 4.475 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c2ccccc2)c1 3260261 HQPVFFRZZJIUCZ-WZONZLPQSA-N 456.498 4.211 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4ccsc4n3)nnc2-c2ccccc2OC)cc1 3401960 HMSANGHLVGIUSO-UHFFFAOYSA-N 477.571 4.313 0 40 JIAB CO[C@]1(c2ccccc2)O[C@@H]2O[C@H](C)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2O1 5664965 ZMXTVZDIPJQASW-MUHLEKGHSA-N 490.508 4.055 0 40 JIAB COc1ccc(N(C(=O)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 8589862 JCDOIIWEGCSGAJ-UHFFFAOYSA-N 461.923 4.402 0 40 JIAB C[C@H](OC(=O)[C@@H]1CCCN1c1ncnc2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 8709230 RBUJLODUFJULPX-JTSKRJEESA-N 474.561 4.398 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 8718501 AHFKKVZAOWXRNV-XMMPIXPASA-N 487.556 4.494 0 40 JIAB CC(C)[C@@H](C(=O)N[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789368 BUALWVOPQJRNSZ-DCMIEBIUSA-N 458.562 4.105 0 40 JIAB biogenic Cc1c(S(=O)(=O)CCNC(=O)NC2CCCCC2)c2ccccc2n1Cc1ccccc1 8808526 QOFRXUPULATAGS-UHFFFAOYSA-N 453.608 4.404 0 40 JIAB COc1ccc(Nc2ccccc2NC(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1 9126256 GNGJCUCJDYHGNP-AREMUKBSSA-N 458.518 4.153 0 40 JIAB CC(C)n1c(SCC(=O)Nc2ccccc2N2CCOCC2)nc2sc3c(c2c1=O)CCC3 9127177 SBXYUTWQEDBHLW-UHFFFAOYSA-N 484.647 4.095 0 40 JIAB COC(=O)c1sc(N)c(C(=O)OC)c1CSc1nnc(-c2ccoc2C)n1-c1ccccc1 9130765 DMXREAVHCGYSMH-UHFFFAOYSA-N 484.559 4.345 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3F)c2=O)OCCO4)cc1 9225525 DJAUMUNLDTZMJJ-UHFFFAOYSA-N 489.503 4.171 0 40 JIAB COC(=O)c1cccc(OC[C@H](O)CNC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1 9396646 VJXRGCWSYCDXAG-BWKNWUBXSA-N 474.557 4.125 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)cc1)OCC3 9430090 IJBTYQNEQDKBAH-NRFANRHFSA-N 456.329 4.132 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cccc2ccccc12 9493447 VLIVODMJTKGIJE-UHFFFAOYSA-N 451.317 4.146 0 40 JIAB O=C(CSc1nnnn1-c1ccccc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9562652 DPZVDDHJNWMPCL-LJQANCHMSA-N 464.938 4.379 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1 9594703 RXKSWFHCRCZCAC-TZIWHRDSSA-N 494.642 4.076 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9638858 RQTFCNMVQGMMAC-INIZCTEOSA-N 471.604 4.072 0 40 JIAB C[C@@H](CC(=O)NCc1cccc(Br)c1)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 9849769 HJWNYOPFNFNLLI-KRWDZBQOSA-N 492.845 4.484 0 40 JIAB COc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)cc1OC 9910387 YHUMQOWTVMGGNZ-SFHVURJKSA-N 466.490 4.314 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1cccc(OC)c1OC(C)C 10355718 IPKYNSADSIUQND-OAQYLSRUSA-N 456.564 4.374 0 40 JIAB CCOc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 10448947 MYZVMOJUJHRLLB-UHFFFAOYSA-N 450.988 4.089 0 40 JIAB CCn1c(CSc2nccn2-c2cccc(C)c2C)nc2cc(S(=O)(=O)N(C)C)ccc21 11255972 USETYRMOPKJDDS-UHFFFAOYSA-N 469.636 4.401 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)c1 12075477 VWPJXPOOYLVXTL-UHFFFAOYSA-N 497.314 4.089 0 40 JIAB CCCCOc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3nc(C)cs3)s2)cc1 12080616 AOQRBAIQBKZRFJ-UHFFFAOYSA-N 463.610 4.465 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccc(Br)c4)no3)CC2)cc1 12415224 BIXVSELOALNLRC-UHFFFAOYSA-N 462.369 4.376 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccco2)c(C)c1 12478101 UWNLAVSGVHCKRZ-QHCPKHFHSA-N 490.564 4.141 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2ccccc2O)CC1 12609251 SWXWHYFNLLTHCY-UHFFFAOYSA-N 468.557 4.275 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)o1 12641614 DFTVSDBIOQAPJL-QFIPXVFZSA-N 495.507 4.084 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2cc(OC)ccc2OC)c(OC)c1 12662188 YWLMQUYGBUSDIY-CVJWPJSTSA-N 455.551 4.230 0 40 JIAB biogenic COC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cn1cnc2sccc2c1=O 12759041 FJBOPOVUEUVSEI-UHFFFAOYSA-N 459.936 4.265 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCc3ccccc3OC(F)F)nc2c1 12806544 ZIXBGMTVTHXTHS-INIZCTEOSA-N 476.501 4.256 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1Cl 12858924 CICNVAKZBXNVJJ-UHFFFAOYSA-N 461.952 4.496 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccccc1C(=O)NCc1ccccc1 12930605 VATXVNNOQABLNF-UHFFFAOYSA-N 484.585 4.336 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 13147577 XGROZYYJWINHAP-UHFFFAOYSA-N 462.889 4.240 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495658 TXRCKTOPGWCNNX-GOTSBHOMSA-N 476.581 4.057 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1 13501804 QCWMDLQTVVYKDB-HSZRJFAPSA-N 494.617 4.252 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1)c1ccc(Br)cc1 13896773 MRGOLZTZTRADNB-MOPGFXCFSA-N 486.318 4.094 0 40 JIAB O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944966 GFGNEMWRQNUMHY-IBGZPJMESA-N 490.579 4.399 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14107514 QWZQIQWBWHYPJM-AWEZNQCLSA-N 471.804 4.450 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 14153741 FXLXWDCPMMMKNB-UHFFFAOYSA-N 452.576 4.394 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccc(OC)cc3)o2)sc2c1CCC2 15303710 VQPNRZJVJOQLFO-UHFFFAOYSA-N 489.575 4.115 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)cc2)cc1 15477182 UPRACXDDZBIFLL-DEOSSOPVSA-N 497.617 4.436 0 40 JIAB COc1cc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccco3)nc(C)n2)cc(OC)c1 15672612 JPJIKPIAWGAJQQ-KPLVRAHFSA-N 477.565 4.062 0 40 JIAB biogenic,in-vitro O=C(Nc1nc2ccc(Cl)cc2s1)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 16004645 APGCNRLCDNKHGY-UHFFFAOYSA-N 471.938 4.267 0 40 JIAB COc1ccccc1Oc1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2ccc(Cl)cc2)cc1 16303584 KAXHWZAOQKOEAI-HNNXBMFYSA-N 460.939 4.446 0 40 JIAB CN(Cc1ccc(Br)cc1)C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 16422478 CKFNDFZAYUULMH-UHFFFAOYSA-N 485.348 4.034 0 40 JIAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2c(C)c(C)ccc12 16631361 BGMXRCDWZQNIMF-OAQYLSRUSA-N 451.519 4.090 0 40 JIAB O=C1NC(=O)c2ccccc2/C1=C\Nc1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 16719017 FKIMEYIPRRUDRH-DEDYPNTBSA-N 487.459 4.229 0 40 JIAB COc1ccc(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)cc1 16954057 FLGSHCWSXKGKLV-UHFFFAOYSA-N 456.574 4.244 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)Nc1ccc(F)c(F)c1F 20021699 ZNMCFGMSAUXFSW-UHFFFAOYSA-N 456.486 4.041 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@H]1CCCc2ccccc21 20021981 FHVCVCKDZDOJQA-DEOSSOPVSA-N 476.598 4.319 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1Br 20237655 QNTJWPDAJQYQCQ-UHFFFAOYSA-N 489.391 4.433 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 20493325 NZJXLYDHVKMACS-SFHVURJKSA-N 473.378 4.353 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 20737363 AGLWBCJJODQCJI-RXVVDRJESA-N 473.360 4.158 0 40 JIAB O=C(CN1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N1CCCc2ccccc21 21392961 KSBIKNVJWPLVLE-UHFFFAOYSA-N 452.908 4.245 0 40 JIAB CCOc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3C3CC3)OCO5)n2)cc1 21708757 XOZKEVSPQGRNJE-UHFFFAOYSA-N 464.503 4.201 0 40 JIAB CCOC(=O)c1ccc(OC[C@H](O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 22018545 TVXLWOBLASYIBZ-SFHVURJKSA-N 478.574 4.470 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)Nc2ccc(N(C)C)nc2)cc1 22420919 SGHZVXUGFISXPW-XMMPIXPASA-N 471.561 4.253 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)c1 22673044 ZERLAXQNOJDNHW-LJQANCHMSA-N 463.607 4.244 0 40 JIAB COC(=O)C1=C(CSc2nnc(-c3ccoc3C)o2)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 22831065 IEGAXZBJGTYWHO-LJQANCHMSA-N 466.519 4.086 0 40 JIAB O=C(NCCN1CCOCC1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1 25186103 VIBLBQLZONSSJW-UHFFFAOYSA-N 494.020 4.378 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C(=O)N1CCOCC1 26117057 PPSNHXNHDVCAFU-UHFFFAOYSA-N 484.599 4.474 0 40 JIAB CCOC(=O)C1=C(CSc2ncnc3ccccc23)NC(=O)N[C@@H]1c1ccccc1OC(F)F 29343720 ZBCVBVLKODCPHA-LJQANCHMSA-N 486.500 4.195 0 40 JIAB C[C@H](Oc1ccc2c(c1)CCC2)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 31691076 GJLHTVGEDSTVSF-AWEZNQCLSA-N 453.892 4.359 0 40 JIAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCc3cccc(F)c3)nnc12 32986164 PZLYQGOIZPCKFZ-UHFFFAOYSA-N 467.570 4.271 0 40 JIAB CCc1ccc(NC(=O)CSc2nccc(N3CCN(c4ccccc4OC)CC3)n2)cc1 33309888 DTNIWKQQDOYREL-UHFFFAOYSA-N 463.607 4.105 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccc(F)cc4)c(=O)n31)c1ccccc1CC2 40033053 RKEBRKYIQZOBQO-SJJVXOANSA-N 468.553 4.466 0 40 JIAB Cc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 44843325 CKPCVOGMAKEDEF-UHFFFAOYSA-N 493.467 4.048 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)N(C)C2CCCCC2)cn3C2CC2)CC1 51364361 VAQOLJDKBSFPAT-UHFFFAOYSA-N 454.590 4.022 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)cc1 57264374 IHPMNBNPOKIVNH-UHFFFAOYSA-N 489.645 4.047 0 40 JIAB CCn1cc(C(=O)CSc2nnc(CC(=O)Nc3ccccc3F)n2C)c2ccccc21 57291687 JDDVGNSPXJVXIW-UHFFFAOYSA-N 451.527 4.085 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc(Cl)cc2C(=O)OC)nc2ccsc2c1=O 57426446 ZMXNEOYWTYTTKQ-UHFFFAOYSA-N 465.984 4.429 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n([C@H](C)C(=O)N2CCc3ccccc32)c1=O 64791393 UOORPFDVTDYVJL-HXUWFJFHSA-N 480.568 4.408 0 40 JIAB CCCN(CCC)CCCC(=O)Nc1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1 65554189 JXMZGAPFEYVNLD-UHFFFAOYSA-N 465.591 4.476 0 40 JIAB COc1c([C@@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)cc2c(c1OC)OCO2 66087451 DJQZOOLIRMSAMO-ZDUSSCGKSA-N 470.865 4.049 0 40 JIAB COc1ccccc1Cn1c(=O)c2sccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O 67205467 FGOCJXLQZWLTFB-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc1C 72271722 LQNASFXRRKOAGN-UHFFFAOYSA-N 491.569 4.171 0 40 JIAB CC(C)S(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F 95938281 RFOLFQUFLMPFQA-OAQYLSRUSA-N 458.490 4.135 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1 96116106 GVMWCLOYHHNGHQ-BWKNWUBXSA-N 487.464 4.071 0 40 JIAB biogenic O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 100390616 HRRGHJWQELJWKI-CPLUKWAASA-N 452.304 4.118 0 40 JIAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N3CCc4ccccc4C3)cc1)n2C 100816105 VIMXLLQAYATDEG-OCEACIFDSA-N 477.611 4.036 0 40 JIAB O=C1[C@@H]2[C@H](/C=C/c3ccco3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccc(Br)cc1 100848280 DRSNLTDTARXFPZ-FKGARMIOSA-N 489.372 4.253 0 40 JIAB CCOc1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 223060080 YGOZAXCWKGNIHI-UHFFFAOYSA-N 466.603 4.418 0 40 JIAB Cc1cccc(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1C 223180782 BSXXWVCWECLBLP-UHFFFAOYSA-N 497.583 4.217 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)cc1C 223413059 FMECAPHEGRFHPB-MRXNPFEDSA-N 453.402 4.018 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 223807007 DBSOQBLMJMREIE-QHCPKHFHSA-N 477.001 4.460 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1C 223825399 OYPBEMLAUDZQLI-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)cc1 223920208 IADYAEZZEDNYPL-UHFFFAOYSA-N 458.967 4.146 0 40 JIAB Cc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NCC(C)C)cc1 224190762 ZSZWUPSKGBUIAP-FQEVSTJZSA-N 457.574 4.298 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCCc1ccc(Cl)cc1 224477327 PPCXDOFLUDZACU-UHFFFAOYSA-N 479.042 4.205 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccccc2)c(C)c1 224759550 QUFZEIGMXWHKMW-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)cc1C 224889074 HSFNGRLACNVTSU-UHFFFAOYSA-N 488.556 4.357 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 225552371 CSSRDEGWXODFJH-OFNKIYASSA-N 452.595 4.421 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1C 225588869 SOJUMDUUDWTQGU-DHIUTWEWSA-N 451.571 4.177 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](c1ccccc1)c1cccc(C)c1 225794381 RKNKHMHPNRIPLO-SANMLTNESA-N 466.603 4.092 0 40 JIAB S=C(NCCCc1ccccc1)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1 225966141 CNVPBGDTMPUBEC-UHFFFAOYSA-N 492.659 4.278 0 40 JIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@@H](C)C(=O)NCCCCCC(=O)O 256027995 NHHHODMBDOMYQK-HNNXBMFYSA-N 472.563 4.316 0 40 JIAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)NS(=O)(=O)c1ccc(C(C)C)cc1 257216276 CTVLPAATLRNBJQ-UHFFFAOYSA-N 478.618 4.234 0 40 JIAB Cc1nc(N(C)C)cc([C@@]2(C)CCCN(C(=O)C3(c4ccc(Cl)cc4)CCOCC3)C2)n1 257274722 NMJGDAMVGCHSLC-DEOSSOPVSA-N 457.018 4.133 0 40 JIAB Cc1cc(Oc2ccccc2C)nc([C@H]2CCCN(C(=O)c3ccnc(N4CCOCC4)c3)C2)n1 257327359 XBBJIWIZUGBSHV-QFIPXVFZSA-N 473.577 4.137 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21 260772998 YICWEIKTADPOMQ-AVRDEDQJSA-N 472.607 4.193 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@H]21 408652038 NZGAIIWTXOIBSJ-IBZMOEQTSA-N 471.340 4.431 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(C(C)(C)C)cc3)c2=O)=N1 409042072 BGIYZJOVGXZXRR-ODFZLOHPSA-N 460.599 4.096 0 40 JIAB Cc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)n1 409210386 KVVLASJSLMHBBA-OVCLIPMQSA-N 466.744 4.481 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(C(=O)O)cc2)C1=O 409240363 SWRZAFKUWZKBJR-HZHRSRAPSA-N 499.523 4.058 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2C)n1C 409332910 SGBDQZURXKNGPF-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CC(C)N(CCOc1ccc(CN2CC[C@@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1)C(C)C 585270996 DZGFWCDYIGWDQQ-SXOMAYOGSA-N 491.072 4.214 0 40 JIAB Cc1cc(C(=O)N2CCC(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)CC2)c(C)o1 618255864 ATJFPFMAYYXYDI-UHFFFAOYSA-N 470.923 4.390 0 40 JIAB O=C1NCCN(C(=O)c2ccc3c(c2)OCO3)CCOc2ccc(C3CC3)cc2Cc2cccc1c2 643568539 GYBJRPNERAJXFP-UHFFFAOYSA-N 484.552 4.148 0 40 JIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccccc3)c2)n1 1848357570 JFAKDNLYPPDAPC-XMMPIXPASA-N 469.589 4.363 0 40 JIAB CC1(C)C=C(CN2CCN(c3ccccc3Cl)CC2)c2ccccc2N1C(=O)CN1CCCC1=O 2033970187 XLDINHBNKFACDP-UHFFFAOYSA-N 493.051 4.293 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(F)cc2)C(=O)Nc2ccccc2OCC1 2037980832 JUBPVPWLDZAYQY-AREMUKBSSA-N 453.558 4.210 0 40 JIAB COc1ccc(CCN2C(=S)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 868484 OGNYZVDYAKAMCR-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3cc(C)c(C)cc3[nH]c2=O)cc1 880673 KWIJYNPPURBOQG-UHFFFAOYSA-N 452.624 4.304 0 40 JIAB Cc1ccc(-c2nnc(Nc3ccc(CC(N)=O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)C 1297467 RCKVYKYZOCRLMT-UHFFFAOYSA-N 489.601 4.063 0 40 JIAB Cn1ccc2cc(NC(=O)C(C)(C)N(CCCn3ccnc3)C(=O)Cc3ccccc3)ccc21 1409476 NPPGRMVGJPFQAF-UHFFFAOYSA-N 457.578 4.254 0 40 JIAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2OC)C1=O 2098634 NODIPXZRMXTNTH-HOFKKMOUSA-N 475.589 4.450 0 40 JIAB biogenic Cc1cc(C)c(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)c(Cl)c1 2349044 KHDLYYNFWZLJQK-UHFFFAOYSA-N 454.943 4.377 0 40 JIAB CN(C[C@H](O)Cn1c2ccccc2c2ccccc21)S(=O)(=O)c1ccc(Br)cc1 2471790 CCNNELBWDQTYHK-KRWDZBQOSA-N 473.392 4.239 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NC1CCCCC1 2967955 ZODSURRUHJRCJZ-OAQYLSRUSA-N 474.586 4.100 0 40 JIAB O=C(NCc1ccccc1)c1ccc(Cn2c(S)nc3ccc(Br)cc3c2=O)cc1 2973654 CGKITCOFWKHFJT-UHFFFAOYSA-N 480.387 4.426 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C)CC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 4165553 KEUJCXFSXPUHHD-UHFFFAOYSA-N 471.044 4.203 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 8861616 YPODBPYWBDBGSS-QGZVFWFLSA-N 470.558 4.185 0 40 JIAB Cc1ccc(-n2c(CCC(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)nc3ccccc3c2=O)cc1 8884559 XLLKUYKRRUYJIO-RUZDIDTESA-N 495.579 4.364 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 8924068 TVTJTZFMMNJAMN-WMZHIEFXSA-N 471.509 4.241 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1nn(-c2ccccc2)c(=O)c2ccccc12 8937092 ITFFUPYJBPGVHZ-UHFFFAOYSA-N 461.905 4.130 0 40 JIAB COc1ccc(-c2c(NC(=O)CN3CCN(c4ccccc4)CC3)oc3ccccc3c2=O)cc1OC 8994317 BVCLLXIOETUFLC-UHFFFAOYSA-N 499.567 4.238 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)[C@@H](c3ccco3)C2)cc1 9218873 JESBFCALIVJPGP-GIGWZHCTSA-N 496.567 4.222 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccccc1OC)S2 9295009 XAPRNUIXIZLRNL-VQTJNVASSA-N 473.986 4.299 0 40 JIAB COc1ccc(C(=O)Nc2c(-c3ccc(OC)c(OC)c3)c(=O)c3ccccc3n2C)cc1OC 9327835 MBAILZCYPXCFLT-UHFFFAOYSA-N 474.513 4.492 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C(N)=O)C[C@H](C)CC3)cc1 9354797 GTGQDHHHPAMQBT-OAHLLOKOSA-N 483.615 4.333 0 40 JIAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc(OC(F)F)cc3)C[C@H]21 9360658 HMJGULWPUJNGNC-HXUWFJFHSA-N 457.477 4.179 0 40 JIAB COc1ccc(OC)c2sc(N3CCN(c4nc5c(OC)ccc(OC)c5s4)CC3)nc12 9381991 VCELUFUXADAJQI-UHFFFAOYSA-N 472.592 4.267 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CCCC3)n2CCc2ccccc2)cc1 9396759 AVSLTZNRVGJAGM-UHFFFAOYSA-N 479.606 4.057 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1 9446351 DVKFBZLCVIAKAI-UHFFFAOYSA-N 450.973 4.141 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 9468033 DRRHZCJPRYXOOO-SFHVURJKSA-N 481.574 4.396 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)CS[C@@H](C)C(=O)Nc3cc(C)on3)cs2)cc1OC 9492981 IIDXNVYOQZSDLT-AWEZNQCLSA-N 491.591 4.317 0 40 JIAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc21 9518816 QVYKQNMZDOAAPK-UHFFFAOYSA-N 459.590 4.174 0 40 JIAB O=C(COc1ccc2oc3ccccc3c2c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9590815 MUFBFKUBYLIMBU-UHFFFAOYSA-N 450.516 4.388 0 40 JIAB CSc1nc2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@@H]4CCCO4)cc3)cc2s1 9599514 NVNIQGRBSXQVRJ-INIZCTEOSA-N 477.633 4.070 0 40 JIAB O=C(Nc1nc(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cs1)c1cccs1 9651291 OCKUNKNTIZHXPH-UHFFFAOYSA-N 480.537 4.367 0 40 JIAB COc1ccc(C)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(Cl)cc3)nc12 9707991 KVWOHXMLOMYBDF-UHFFFAOYSA-N 496.054 4.025 0 40 JIAB CC(=O)Nc1cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)ccc1O 9834002 NDELCWQVHDFKGW-UHFFFAOYSA-N 472.954 4.484 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]2CC(=O)Nc2ccccc2)cc1 9846506 NHKMDROPUVQBTJ-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SC[C@H]3CCCCO3)n2-c2ccccc2)c1)N1CCCC1 9870791 AIRYJVDBFHNIGK-OAQYLSRUSA-N 484.647 4.380 0 40 JIAB CCOc1cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc(Br)c1OC 9906131 VAUUAFGAZLHVOX-UHFFFAOYSA-N 465.344 4.003 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)nc12 9962697 CUXNXAXFLCYSRD-UHFFFAOYSA-N 469.526 4.272 0 40 JIAB COc1ccc(-c2n[nH]c(=S)n2CCC(=O)NCc2ccccc2CN2CCCCC2)cc1 10282299 VUYQVRBVJDMQKO-UHFFFAOYSA-N 465.623 4.309 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10338177 HNIHLBCMEKDAEH-UHFFFAOYSA-N 472.994 4.287 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1C 11520128 YRWLAJICRHNWHN-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCOc1ccc(-c2nnc(SC(F)F)n2CCC(=O)NCc2ccc3c(c2)OCO3)cc1 12599468 YSWIPAJCWVWKAZ-UHFFFAOYSA-N 476.505 4.094 0 40 JIAB Cc1cccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3Cl)nnc2N2CCOCC2)c1 12632964 SVZLPZVOLZBOCZ-UHFFFAOYSA-N 492.432 4.128 0 40 JIAB COc1ccc(CNC(=O)CCC(=O)N2N=C(c3ccccc3)C[C@H]2c2ccc(OC)cc2)cc1 12641678 WDZGAOYGGXNXST-SANMLTNESA-N 471.557 4.478 0 40 JIAB CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)s1)C1CC1 12776176 GXZPTBHDUVHTJO-JTQLQIEISA-N 455.403 4.325 0 40 JIAB COc1ccc2c(c1)CCC[C@]21NC(=O)N([C@@H](C)C(=O)Nc2ccccc2-c2ccccc2)C1=O 12815027 MGVOUMHCKUGSOX-JMQGSBJISA-N 469.541 4.473 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)nn1-c1ccccc1Cl 12857797 VSYVQXRLCBRROG-UHFFFAOYSA-N 479.751 4.212 0 40 JIAB COc1ccc(OC)c(-c2csc3nnc(SCC(=O)c4ccc(NC(C)=O)cc4)n23)c1 12878927 KLOSZUGFLVNYPY-UHFFFAOYSA-N 468.560 4.408 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 12977418 SXBQOCOHTAOIOE-UHFFFAOYSA-N 474.586 4.244 0 40 JIAB O=c1c(Cl)c(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cnn1-c1ccccc1 13119681 DOXQRBRWTPWPFZ-UHFFFAOYSA-N 463.994 4.332 0 40 JIAB COc1cc2cc(CN(Cc3ccc(C)cc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2cc1OC 13499216 NGBZGTRJBVCNKK-UHFFFAOYSA-N 496.560 4.384 0 40 JIAB CCOc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3OC)CC2)cc1 13503899 CTQZHFPZPHFEIP-VWLOTQADSA-N 462.598 4.107 0 40 JIAB O=C(Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccc(Cl)cc1 13654650 WPHCYUIGGSMLRK-UHFFFAOYSA-N 460.964 4.359 0 40 JIAB Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13677846 DSMVIYIUYJSVKE-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13682038 ANSZHQGSUKZLMP-QFIPXVFZSA-N 491.396 4.407 0 40 JIAB O=c1c(-c2ccc(Cl)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN([C@@H]1CCS(=O)(=O)C1)C3 13688247 TZKFGZGZYXZRHK-CQSZACIVSA-N 499.894 4.471 0 40 JIAB biogenic CC(C)[C@@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccc2c(c1)OCCCO2 14075078 NEMMMPLARPAMDR-JOCHJYFZSA-N 483.546 4.232 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC[C@@H](c2cccc(OC)c2)N(C)C)nc1 14244716 HCOUPKWDQIMEGD-QHCPKHFHSA-N 454.596 4.020 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccccc2)cc1Cl 14412634 UUEMIZXDUMILBD-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB CN(c1ccccc1O)S(=O)(=O)c1cc(C(=O)Nc2ccccc2)ccc1Br 15109629 ILODPZPMGWNTOH-UHFFFAOYSA-N 461.337 4.232 0 40 JIAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3)C(=O)Nc1ccc(F)cc1Cl 15513423 OVEVAHYHCXDTQK-AWEZNQCLSA-N 471.916 4.490 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 15608717 AMCUDCIARUXIDO-QRVBRYPASA-N 471.623 4.134 0 40 JIAB CCOC(=O)c1cc(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc(C(=O)OCC)c1 16043835 NBXWXXQAFQKFRI-UHFFFAOYSA-N 494.573 4.229 0 40 JIAB CCCn1c(COC(=O)c2cn(CC)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21 16402890 TYAFLYISOUJIQY-UHFFFAOYSA-N 468.579 4.028 0 40 JIAB COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@@]32C(=O)Nc3ccccc32)cc1OC 16739815 RZWGFKMNJCQJCE-FNZWTVRRSA-N 457.486 4.061 0 40 JIAB Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 16846377 GPGCUGWQBJOVGH-UHFFFAOYSA-N 476.023 4.473 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17779216 DKVYRRTUBAJEII-FSSWDIPSSA-N 450.878 4.105 0 40 JIAB CNC(=O)c1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)csc2NC(=O)C=C(C)C)cc1 19017703 UFTDIBIDFXQAOS-UHFFFAOYSA-N 491.569 4.475 0 40 JIAB Cc1cc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3)n2)ccc1Br 19223580 UKASHSRSZLCKBA-UHFFFAOYSA-N 459.373 4.140 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 19931706 QFHQYCOGOYEEAE-CRAIPNDOSA-N 485.433 4.421 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@H](C)c1ccc(Cl)cc1 20021878 CCDVQKOUFWTTJF-GOSISDBHSA-N 472.994 4.383 0 40 JIAB CCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC 20266188 TWYGAPSZMXMYDF-XQNSMLJCSA-N 485.581 4.439 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)c(Cl)c1 20454615 MILMECOXBPRNSN-UHFFFAOYSA-N 451.372 4.167 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2CC)S(=O)(=O)c2ccc(C)cc2)c1 20459737 IPRKURJGAHSRKY-UHFFFAOYSA-N 466.603 4.468 0 40 JIAB Cc1ccccc1C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C(C)C)sc2n1 21016784 WGQULPIIGRZPMK-UHFFFAOYSA-N 462.531 4.192 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1ccccc1SCc1cc(=O)n2c(ncn2CC(C)C)n1 21797531 MCDALLXVDRAFJB-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB COC(=O)[C@H]1C(=O)[C@]2(Cc3c(ccc4ccccc34)N(Cc3ccc4c(c3)OCO4)C2)C(=O)CC1(C)C 22145975 KEPXWGAFYVCEIN-VIZCGCQYSA-N 499.563 4.475 0 40 JIAB C[C@@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22793390 KLTNWWQEUDIWHA-KRWDZBQOSA-N 474.586 4.259 0 40 JIAB COC(=O)c1cc(-c2csc(NC(=O)c3ccc(OCc4c(C)noc4C)cc3)n2)c[nH]1 22899801 YGAVQIPGCDWIOK-UHFFFAOYSA-N 452.492 4.361 0 40 JIAB Cc1cc(C)c2nc(NC(=O)c3cccc(S(=O)(=O)NCc4ccc5c(c4)OCO5)c3)sc2c1 24761577 BWPGPLIDDWCGKI-UHFFFAOYSA-N 495.582 4.373 0 40 JIAB CN(CCCC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(F)cc1 24830985 VFCYCKNTVIOSDC-UHFFFAOYSA-N 499.395 4.417 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)N1CCCCC1 26116846 XMRCFMNXSUWPIK-UHFFFAOYSA-N 487.691 4.162 0 40 JIAB O=C(Nc1nn(Cc2ccc(F)cc2)cc1Br)c1cccc(Cn2cccn2)c1 28230693 QGMWPMVDEVMYKO-UHFFFAOYSA-N 454.303 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)C2(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)CCCC2)cc1C 29558616 DQFGUMVFGCNBMO-UHFFFAOYSA-N 483.586 4.010 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3cccnc3)CC2)c1C 31941877 NPCOYRQYNRSODX-QHCPKHFHSA-N 455.624 4.080 0 40 JIAB Cc1cccc(C(=O)Nc2ccc(F)c(S(=O)(=O)Nc3ccc(Br)cc3)c2)n1 32926373 XRRGBJFBYAEGLD-UHFFFAOYSA-N 464.316 4.345 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1 33326646 VJXUZMLSTZXNFJ-FQEVSTJZSA-N 483.608 4.168 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 33689522 VGXSMBGGTFKBQP-BJKOFHAPSA-N 464.562 4.135 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(F)cc2)c2ccccc2)cc1 38772496 HUZYTADEFOITIC-GOSISDBHSA-N 456.539 4.297 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)c1C 41158009 XYUZQHYVCCCUKL-SFHVURJKSA-N 466.559 4.297 0 40 JIAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(c2ccccc2)CC1 44848981 QYLAPLYVESLATM-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB O=C(CN[C@@H](c1ccccc1)c1ccco1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 57290160 UFMVUSWLOCYNCK-QHCPKHFHSA-N 473.982 4.035 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N(C)C2CCCCC2)nc2ccsc2c1=O 57425638 SSKMOSFELVVATQ-UHFFFAOYSA-N 457.621 4.398 0 40 JIAB O=c1[nH]c(CN(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)C[C@@H]2CCCO2)nc2ccccc12 62566559 OKOQAEAKLQJNHT-SFHVURJKSA-N 499.596 4.069 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3c(C(=O)O)cn(-c4cccc(Cl)c4)c32)c(OC)c2c1OCO2 66087456 NMSPYIDYNXTLBT-CYBMUJFWSA-N 470.865 4.049 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O 67689837 DGADFGUUIKVEKO-UHFFFAOYSA-N 494.598 4.204 0 40 JIAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc3c(c2)OCO3)c1 96116063 UUSUSPDEXDRTRH-QPPBQGQZSA-N 457.438 4.062 0 40 JIAB biogenic COc1ccc(N2C(=O)/C(=C\Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3C2=O)cc1 100344625 RWXSPAZXLWHDGJ-ULJHMMPZSA-N 480.524 4.133 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)O 106788401 QXLLRONLKMYVQQ-WQRHYEAKSA-N 477.922 4.236 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)[nH]1 216051359 AVMJYCPDQCZQDH-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(-n2ccnc2)cc1)c1cc(Cl)ccc1Cl 216241781 XIXAMBNOXLWRNV-UHFFFAOYSA-N 481.405 4.042 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 222490528 METMJMBTCIUGPT-GCJKJVERSA-N 454.567 4.079 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1 223019317 HVOXLSKYXPYXTM-AWEZNQCLSA-N 498.215 4.144 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1 223112081 CMEALAZKXHEVMZ-UHFFFAOYSA-N 452.617 4.038 0 40 JIAB CC[C@H](NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223119071 DBAILTCAGOVIRJ-QFIPXVFZSA-N 458.624 4.388 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 223456085 DOSXCJUQSQFYIF-SFHVURJKSA-N 491.426 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2F)cc1 223590840 MKONBUGQSXEBGN-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 223903581 IBZXVPATTJXFHO-GOSISDBHSA-N 450.576 4.362 0 40 JIAB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccccc1C(C)C 224232316 GOROUKVKNUGBTH-UHFFFAOYSA-N 454.548 4.297 0 40 JIAB COc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1CN(C)S(=O)(=O)c1ccccc1 224770928 INWBJGGZACUSNW-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 225517736 PVONENDQJLLHOI-DEOSSOPVSA-N 460.574 4.023 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225631787 ZIFOUMVMWCKZLN-HXOBKFHXSA-N 477.001 4.458 0 40 JIAB COc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226000089 XMLIMVVZFVTAFT-UHFFFAOYSA-N 473.618 4.040 0 40 JIAB CC[C@@H](C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCOCC2)CC1)c1ccccc1 257245394 IPHKILZUNNTAOY-RUZDIDTESA-N 464.606 4.117 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN(C(=O)Cn3cc(Cl)cn3)C2)n1 257253142 JXSJHHQAKMDUMT-MRXNPFEDSA-N 459.381 4.119 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(CC(=O)N4CC(=O)Nc5ccccc54)C[C@H]3C[C@H]21 257256293 KKVUCDUHCPBZFE-KJMMEZDOSA-N 496.007 4.264 0 40 JIAB Cn1ccc(C(=O)NC[C@@]2(c3ccccc3)CC[C@@H]3O[C@H](c4ccccc4)C[C@H](O)[C@H]3CC2)n1 257271391 MYCQKGZJCCHMDT-ANZRSOPBSA-N 459.590 4.169 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@@H](c2nccnc2Oc2ccccc2F)C1 257278345 OBWRWPVSQGWVOU-QGZVFWFLSA-N 456.481 4.280 0 40 JIAB COc1ccc(CCN(Cc2ccc(F)cc2)C(=O)COc2c(F)cccc2C(=O)O)cc1 257282787 OVHOZHVSEGUSHH-UHFFFAOYSA-N 455.457 4.322 0 40 JIAB O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CC[C@@]2(C1)CN(c1cccc(Cl)c1)C(=O)O2 257342513 ZPACQDOTYVRRNU-RUZDIDTESA-N 471.960 4.319 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 260712660 JRXIZXXQWDEBFD-KDURUIRLSA-N 496.681 4.207 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)c2ccccc2)cc1 260746336 VXHVSYHJKWFIFN-LJQANCHMSA-N 498.601 4.175 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1C(C)C 260947573 WLDJUDFEOZJGEG-OYHNWAKOSA-N 481.014 4.185 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3CC)CC2)cc1Cl 408582487 CQMUMEUYSCENTP-UHFFFAOYSA-N 450.988 4.341 0 40 JIAB CCCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1Cl)C(C(=O)OCC)=C(C)N=2 408600791 GEDLXJHTNJMYDV-RNHBDSLOSA-N 497.016 4.241 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1 408648236 JVEKCQCTWUCBOJ-OAQYLSRUSA-N 487.508 4.084 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c(C)c1 408653205 DJFBLYAIGRICOH-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4ccccc4)CC3)c(C)c2)cc1C 408675097 RMAYKENYXLDPQE-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3)cc2)c1 408695166 LSJNJRFQLKKWKO-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OCC 408695524 VWBOJPLGEUTFAV-UHFFFAOYSA-N 490.603 4.394 0 40 JIAB CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 408830701 ODAAORIWIGOBFC-SCOADAFUSA-N 498.935 4.056 0 40 JIAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c(C)n1C(C)(C)C 409009325 DGPRVCHNONZTOK-CJLVFECKSA-N 480.634 4.245 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)cc1 409115130 INJSHZLNQSJYKV-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc(C)cc3)CC2=O)cc1 409136542 VANLJOFWZUNKEZ-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB CSc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)c1 409149935 WBBUVAYIOHGLFG-QGZVFWFLSA-N 456.589 4.466 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409151419 BFAHACZKQWLNJU-CQSZACIVSA-N 468.859 4.456 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)c1 409363176 UVXMGCAMLSWAGI-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 409389756 IUPYZJCMLMBTIA-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB O=C(O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 605822548 JIUILXIUOXTHCP-VAXLJCBTSA-N 483.990 4.078 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)COc3ccccc3C)Cc3ccccc31)N2C 643577224 AGNBZUQFDDQDIZ-RPWUZVMVSA-N 463.622 4.402 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)cc1)CC2 1565524137 BLLWNJZLBMLMQD-DFHRPNOPSA-N 493.604 4.061 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cn3ccnc3)Cc3ccccc31)N2CCC(C)C 2037942799 FCAUGHZQZCCBOJ-RPBOFIJWSA-N 479.669 4.328 0 40 JIAB O=C(CSc1nnc2c3cnn(-c4ccccc4)c3ncn12)c1ccc(Br)cc1 642515 CAXBWPXFNRTUJD-UHFFFAOYSA-N 465.336 4.201 0 40 JIAB Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C 645662 CSWVXFIGVXUXTA-UHFFFAOYSA-N 498.626 4.128 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)c1ccc(Br)cc1 1022410 BXFNTOCVWZOWOU-QGZVFWFLSA-N 452.304 4.381 0 40 JIAB COc1cc2c(cc1I)-c1c(cc(OC)c(OC)c1OC)CC[C@H]2NC(C)=O 1665642 DNAHKKQXPQIYHR-MRXNPFEDSA-N 497.329 4.116 0 40 JIAB O=c1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C=C(c2ccccc2)N=3)coc2ccc(F)cc12 3199229 LQPGRNNXUQLOAE-VOSQNHLFSA-N 480.520 4.248 0 40 JIAB CCn1c(-c2ccccc2)c(C(=O)COC(=O)CNC(=O)c2cccc(OC)c2)c2ccccc21 3316111 QDHVAGOZLYATRH-UHFFFAOYSA-N 470.525 4.493 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1OC 3656003 QFSPPAWLXRYTTG-DEOSSOPVSA-N 471.465 4.284 0 40 JIAB O=C(O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(F)cc3)N2C1=O 3882129 RCRNIZRHGANDGB-JTHBVZDNSA-N 455.445 4.488 0 40 JIAB biogenic C[C@H](CC[C@@H](C)[n+]1cccc(I)c1)[n+]1cccc(I)c1 4777636 ADUOUZZQEMLFQK-ZIAGYGMSSA-N 494.158 4.073 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)Nc1cccc(Cl)c1)OCO3 6445306 BBJATYXMUUJZIC-GOSISDBHSA-N 471.966 4.288 0 40 JIAB COc1ccccc1/C=C1\SC(=O)N(CCN2C(=O)S/C(=C/c3ccccc3)C2=O)C1=O 8387456 NRTRABMQPLHKGG-QBSYBSNLSA-N 466.540 4.468 0 40 JIAB Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1F 8611929 LSNVTEMSSRYRND-UHFFFAOYSA-N 487.896 4.211 0 40 JIAB CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)c1 8831483 DDZOTDNYDJTRTG-UHFFFAOYSA-N 465.959 4.231 0 40 JIAB COc1ccc(CCNC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 8852407 ICGJTQWATFJABB-UHFFFAOYSA-N 476.023 4.437 0 40 JIAB Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)c2)cs1 9126313 NTHUHIUJANIMBQ-UHFFFAOYSA-N 455.483 4.211 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1)CC2 9135079 IJHKQDQTWLFOCC-LSYYVWMOSA-N 499.611 4.251 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)sc2c1CCCC2 9194620 VBHBUVQTLGOLAX-UHFFFAOYSA-N 468.575 4.369 0 40 JIAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@H]2c2ccc(C)cc2)cc1 9238687 CGBYNHJWKVIBJP-GOTSBHOMSA-N 471.586 4.338 0 40 JIAB COc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccccc2)cc1 9295146 ZDFDLERCCBPNSF-PKTZIBPZSA-N 473.558 4.264 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@H](c3ccc(NC(C)=O)cc3)[C@@H]2C1=O 9308265 VFKHRZXLQGMXTJ-GVAUOCQISA-N 471.513 4.095 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)ccc1Cl 9317000 OOGREIPXTXDYOC-UHFFFAOYSA-N 462.955 4.233 0 40 JIAB O=C(Nc1ccc(N2CCCCCC2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9379125 MCWAIUXCEQQCRZ-UHFFFAOYSA-N 459.587 4.246 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccccc2Cl)cc1 9381075 IWEZRQKWNFJUNB-UHFFFAOYSA-N 466.028 4.116 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccccc1Cl 9405137 CZEGHYTZOYCXGY-UHFFFAOYSA-N 481.965 4.018 0 40 JIAB Cc1cc(OCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2c3c(c(=O)oc2c1)CCC3 9409742 HNQCUVYQPATDQH-UHFFFAOYSA-N 450.922 4.463 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nn(CC(C)C)c3nc4cc(C)ccc4cc23)cc1 9450214 TYHWXFYBEMOTAA-UHFFFAOYSA-N 451.552 4.308 0 40 JIAB O=C(CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9514317 PXEGDZAHEGDVKD-NOZRDPDXSA-N 486.959 4.190 0 40 JIAB COc1ccc(S(=O)(=O)Oc2ccc3cc(-c4ccc(OC)c(OC)c4)c(=O)oc3c2)cc1 9517244 AYJYSSCEOITGPC-UHFFFAOYSA-N 468.483 4.254 0 40 JIAB biogenic Cc1ccc(-c2csc3ncn(CC(=O)N[C@H](C)c4ccc5c(c4)OCCO5)c(=O)c23)s1 9578721 RIHPXHXXWXOXQY-CQSZACIVSA-N 467.572 4.144 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cc3ccccc3oc2=O)c(C)n1C[C@@H]1COc2ccccc2O1 9635196 MTJQRLYNXAUODR-LJQANCHMSA-N 473.481 4.091 0 40 JIAB Cc1cccc(-n2c(SCC(=O)c3ccc(Br)s3)nnc2N2CCOCC2)c1 9640663 NRZCMAGYXIFYFH-UHFFFAOYSA-N 479.425 4.211 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)cc1 9669647 IKBXLIHLKGTVMX-UHFFFAOYSA-N 474.586 4.147 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccc(C)cc2C)cc1 9974315 OKYYIKIETKSGTF-DNQXCXABSA-N 489.524 4.395 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc(Cl)c1OCC(N)=O 10189806 QDDACWGQZDJGAB-UHFFFAOYSA-N 457.939 4.077 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H](C(=O)N3CCC(NC(=O)c4ccccc4)CC3)C2)c2ccccc12 10782947 DUZYQZVXVYROJZ-QFIPXVFZSA-N 499.611 4.122 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2cccc(F)c2)Cc2ccco2)cc1 11916567 QPOWKGFIZRFJNA-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1OC 12284794 LGETXUTYVRPXDG-RIYZIHGNSA-N 464.543 4.107 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2OC(F)F)cc1S(=O)(=O)Nc1ccc(C)cc1 12541673 IJJLHQZJWMGATH-UHFFFAOYSA-N 476.501 4.336 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 12788934 OHUWSTHDWKYWIM-UHFFFAOYSA-N 459.545 4.092 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc2ccccc2c1 12931824 UQBLYZRJSJHQBT-INIZCTEOSA-N 458.530 4.396 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 13114298 ZUKCXBPVCCECKD-CQSZACIVSA-N 451.527 4.275 0 40 JIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1C[C@H]1COc2ccccc2O1 13129598 WWMAZIKHPPIWND-SFHVURJKSA-N 467.543 4.395 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506414 XTMOXIUYXHSJNJ-XMMPIXPASA-N 479.602 4.290 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506519 KJXJBGWPFMVNNC-DEOSSOPVSA-N 476.602 4.096 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 13632843 SSSCYISTFGRNPK-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)S(C)(=O)=O)cc1C 13647803 NWNHGLZBKIMWJC-UHFFFAOYSA-N 471.667 4.121 0 40 JIAB Cc1ccccc1N1C[C@H](c2nnc(NC(=O)c3cccc(Br)c3)s2)CC1=O 13944285 PVTHFBCWWZXHIH-CQSZACIVSA-N 457.353 4.382 0 40 JIAB COc1ccc(C)cc1N1C[C@H](C(=O)N(C[C@H]2CCCO2)c2nc3ccccc3s2)CC1=O 13988370 XEXBINYDEYTTJL-QZTJIDSGSA-N 465.575 4.178 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccc(C)cc4)c3s2)C1=O 14021304 OKEMEKYUYMJNQF-AREMUKBSSA-N 487.585 4.265 0 40 JIAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)C2CCN(S(C)(=O)=O)CC2)c1 14108504 UMPCSGXRPWYPRP-UHFFFAOYSA-N 472.485 4.116 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)N[C@@H](c2ccc(OC)cc2)C2CC2)cc1 14109410 JEVFJBOPGZLWPD-UZUQRXQVSA-N 459.612 4.237 0 40 JIAB COc1ccc(CCNC(=S)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc1 16273486 URPZZDQIOCTKRB-UHFFFAOYSA-N 450.589 4.103 0 40 JIAB Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2c(-c3ccccc3)csc2c1=O 16844905 CMVWFXWUSSUZGD-UHFFFAOYSA-N 494.617 4.242 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccco2)N2CCN(c3ccc(F)cc3)CC2)c(C)c1 16994259 QGUPRMNKLOIIRO-QHCPKHFHSA-N 471.598 4.186 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(F)cc4C)ccc32)cc1 17011431 CYVLZEAZXMBEAU-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1 18005594 KSQAGYRLVDDJPP-UHFFFAOYSA-N 484.625 4.488 0 40 JIAB O=C(Cc1csc(NC(=O)c2cccs2)n1)NCCNc1ncc(C(F)(F)F)cc1Cl 18215939 NMWBCDYCUHITGT-UHFFFAOYSA-N 489.932 4.295 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NCC1(N2CCOCC2)CCCCC1 19316771 JFMMPLDCYDMRED-UHFFFAOYSA-N 487.670 4.287 0 40 JIAB CCc1cccc(CC)c1NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1 19935465 PVRRCPYCMMAJHR-UHFFFAOYSA-N 450.988 4.267 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 20105240 KIOVITFSFWJNAK-UHFFFAOYSA-N 450.004 4.137 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 20457410 ATMMDLQQBXYHOF-UZLBHIALSA-N 483.030 4.415 0 40 JIAB O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccc(Br)s2)cs1 20604871 YCYDSEXXAUFYFI-UHFFFAOYSA-N 461.359 4.186 0 40 JIAB O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2 21467418 UHIQOOGPTNMWIM-UHFFFAOYSA-N 472.925 4.073 0 40 JIAB COc1ccccc1-c1n[nH]c(=S)n1NCc1cc(Br)c(OC)c(OC)c1 22111155 PCQCKZWGCIDGTI-UHFFFAOYSA-N 451.346 4.140 0 40 JIAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F)S(C)(=O)=O 22252271 MPLXKDSKYRWVGC-UHFFFAOYSA-N 480.892 4.414 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)s1 22666482 VRGPFGXDVARYNS-UHFFFAOYSA-N 492.644 4.261 0 40 JIAB Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccsc2)N2CCc3ccccc3C2)c2ccccc2n1 22766833 QYIJKVMAGXFBPW-VWLOTQADSA-N 470.598 4.459 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)c(OC)c1 23687893 ZFZFBHGBPBFTSA-FQEVSTJZSA-N 487.603 4.009 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 25384186 YAJDQLUCXLKPQY-OAQYLSRUSA-N 473.595 4.255 0 40 JIAB O=C(c1cc(Br)c(Br)s1)N1CCC[C@H]1c1nnc2ccccn12 29072426 DENSWAJPLWDPCL-JTQLQIEISA-N 456.163 4.293 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)ccc1Cl 30835509 ZUMZKVVNULPMJI-IBGZPJMESA-N 452.960 4.008 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCC[C@@H]3C)ccc2OC)cc1Cl 33028683 CSZSIFIPIOWJNO-AWEZNQCLSA-N 482.986 4.181 0 40 JIAB O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc21 36365879 LBQYECQTSSRCLY-NDEPHWFRSA-N 483.568 4.259 0 40 JIAB CCCCn1c(COc2ccc(C(=O)CC)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 36776651 NDGOBLCOIXTNLF-UHFFFAOYSA-N 485.606 4.029 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccc(F)cc5F)n4ccn3n2)cc1 38487017 QNIDUXGDBBFUBZ-UHFFFAOYSA-N 466.473 4.062 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1 57429492 WIAUKPATUUPJCG-UHFFFAOYSA-N 460.603 4.144 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)cc1C 57491174 XSJSIALLPMDLCP-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCOc1ccccc1N1CCN(c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)CC1 67288076 WSDIVAWSRADSRA-UHFFFAOYSA-N 480.996 4.086 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccccc5Cl)c(=O)n4ccn3n2)cc1 67290628 MXHFWEGVJCDCGH-UHFFFAOYSA-N 490.951 4.282 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3cc(=O)c(OCc4ccccc4Cl)c[nH]3)CC2)c(C)c1 71287130 KAHBSKFAZVGMTP-UHFFFAOYSA-N 451.954 4.187 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)C1c2ccccc2Oc2ccccc21 96544298 WORUBBUGCJPVFV-KGENOOAVSA-N 457.511 4.172 0 40 JIAB CCOCCCN1C(=O)/C(=C/c2ccc(OC)cc2)N=C1SCC(=O)Nc1ccc(OC)cc1 96905131 PWSYVKLPPPKJMN-JWGURIENSA-N 483.590 4.041 0 40 JIAB CC(C)CCN(C(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101822092 XOXJSYLTNUBHGT-KDGKYOGISA-N 499.055 4.124 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 102767984 BFMSMHRGUKVFKZ-UODIDJSMSA-N 472.541 4.136 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cc(C)cc(C)c3)n2C)C(C)C)cc1 108254458 ZMURXCMPJVNQNC-QFIPXVFZSA-N 481.622 4.298 0 40 JIAB CN1C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(CC(=O)NC2CC2)c2ccccc12 111674261 NQZLJSFILYTXKQ-MTJSOVHGSA-N 464.978 4.178 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)cc2)cc1 222733970 WLZONMOWKDNRMM-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccncc2)cc1 222998209 IDSPEEQZXYULOV-SFHVURJKSA-N 451.954 4.020 0 40 JIAB CSc1nnc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)s1 223423231 ILKNIZIICOKVAR-UHFFFAOYSA-N 462.622 4.095 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)cc1Br 223624826 UJSYFJHDSHZULP-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1cccc(N(C)S(=O)(=O)c2ccccc2)c1 223826123 YGTAHVMBAOZZPZ-UHFFFAOYSA-N 452.576 4.444 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c(C)c1 224201470 MJPJNIVTPLLMQY-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccc(CN3CCCCC3)cc2)S(C)(=O)=O)c1 224531642 OXZNRQBMHHJWDN-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2cccc(Br)c2)S(C)(=O)=O)c2ccccc2O1 224934303 BVKZOVPVILZTPQ-LJQANCHMSA-N 495.439 4.414 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc4c5c(cccc35)CC4)s2)c1 225202123 GPXVOKPYKSNMNQ-UHFFFAOYSA-N 450.545 4.151 0 40 JIAB S=C(NCc1ccco1)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1 225912985 WEPXYKGYXREKTD-UHFFFAOYSA-N 461.576 4.018 0 40 JIAB CCCOc1ccc(-c2nc3sc(=Cc4ccc(OCC(C)C)c(OC)c4)c(=O)n3n2)cc1 254344617 YDVOIGBPBDHBCS-UHFFFAOYSA-N 465.575 4.198 0 40 JIAB O=C(CN1CCC[C@@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1cccc(F)c1 257231640 GHPGHONJEIFUFP-QFIPXVFZSA-N 455.357 4.045 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@@H]1C[C@@H]3CN(CC(=O)Nc4cccc(C(=O)O)c4)CC[C@H]3O[C@@H]21 257332554 XXVAZRYDWCFEMW-FMNIHWTGSA-N 494.588 4.361 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3cc(C)c(C)cc3C)C2)cc1 260575683 IVKIJQXFSFTNNJ-RTWAWAEBSA-N 458.624 4.289 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cc(C)ccc3C)n2C)c1 408594646 JBYRVEZVMCSJCQ-UHFFFAOYSA-N 468.579 4.309 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3C)C(=O)[C@H]2C1 408638472 CKTYLWDPGONVAO-ZXMXYHOLSA-N 486.568 4.356 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408639643 GKUXLYGNQYNXMG-NRFANRHFSA-N 486.524 4.117 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408666500 ZYVGSNUQYYIJHD-UHFFFAOYSA-N 477.355 4.365 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1C 408667948 QPHJBYCLUQBRAG-GOSISDBHSA-N 454.482 4.063 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)CC1=O 408672072 VBUJUNOOWTXMCQ-HUVFLSCGSA-N 488.584 4.450 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1 408674272 YXIMBVHPVGZFPF-GOSISDBHSA-N 454.482 4.063 0 40 JIAB CCCCCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)N=C3N=CNN32)cc1 408703145 DUIGUKCXSAWDGT-DEOSSOPVSA-N 477.565 4.445 0 40 JIAB NC(=O)C1CCN(C(=S)c2cn(Cc3ccccc3)c3ccc(Br)cc23)CC1 409197602 KALNYEZOFFEQQI-UHFFFAOYSA-N 456.409 4.325 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 409339195 SQRQSSOPWWNAMH-CQSZACIVSA-N 457.987 4.253 0 40 JIAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O 409382148 LKSUTPSBAUAIFM-BNNQUZSASA-N 456.303 4.335 0 40 JIAB Cc1ccc(CC(=O)NC[C@H]2CC[C@H]3CN(C(=O)c4ccccc4)c4ccccc4CN32)cc1 585110193 VNZBCIQMHIIRAD-FTJBHMTQSA-N 453.586 4.347 0 40 JIAB Cc1cccc(N2CCC(O)(CN3[C@@H](c4ccccc4)C[C@@]4(C)[C@@H](O)[C@H](O)CCC[C@@H]34)CC2)c1 585284101 RIZQBFQAMHFIFT-VNFNVIIVSA-N 464.650 4.054 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)C[C@@H]3CCCCO3)Cc3ccccc31)N2CC 643578556 YLLDQGCVBDKOJX-SGNDLWITSA-N 455.643 4.364 0 40 JIAB CC(=O)N1CCCC[C@@]2(CCCN2Cc2ccc(Cl)cn2)C(=O)Nc2ccccc2OCC1 2037981018 QREFVLCVWAQPOR-RUZDIDTESA-N 471.001 4.120 0 40 JIAB Cc1cc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 665685 QYSPKQNJYORTHD-UHFFFAOYSA-N 484.549 4.356 0 40 JIAB Cc1ccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)C2)cc1 1334470 RIINUGDAVOZOLJ-NRFANRHFSA-N 484.604 4.189 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 2222332 IQJSHPLPJVKWQB-UHFFFAOYSA-N 455.493 4.293 0 40 JIAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)c1 2416770 UKLMBWJPBYULPS-UZLBHIALSA-N 470.319 4.288 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)c3ccc4ccccc4c3)cc2)cc1 2621013 FFEPLTUONVZHQQ-UHFFFAOYSA-N 489.553 4.018 0 40 JIAB CC(C)CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c(Cl)cc1Cl 2637673 AWMFASVYXFKIOP-UHFFFAOYSA-N 495.331 4.001 0 40 JIAB Cc1cccc(C)c1NC(=O)COC(=O)C[C@H]1c2ccccc2CCN1S(=O)(=O)c1cccs1 3251286 UXIPJEMABCAZQR-NRFANRHFSA-N 498.626 4.225 0 40 JIAB O=c1cc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)nc2sccn12 3316777 YFIPYVOLNFTKOP-UHFFFAOYSA-N 475.555 4.084 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)N(Cc1ccccc1)Cc1ccccc1 3354822 IOJBZJMCZDDCKT-UHFFFAOYSA-N 459.575 4.382 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cccc(CN4C(=O)c5ccccc5C4=O)c3)CC2)c1C 3436360 OMLIKOCHBIXHBV-UHFFFAOYSA-N 453.542 4.062 0 40 JIAB O=c1c2ccccc2nnn1CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 3520075 FGOXYOKJXPFYKH-UHFFFAOYSA-N 465.897 4.033 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)cc1 8588217 AKXCCKKLPLHFOJ-UHFFFAOYSA-N 484.585 4.204 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N(Cc1ccccc1)Cc1ccccc1 8709123 NEGCTXFXIAQJAT-UHFFFAOYSA-N 481.643 4.187 0 40 JIAB CC[C@@H](C)n1c(SCc2ccccc2F)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9125966 QEQUANVXBRMKFP-QGZVFWFLSA-N 490.626 4.368 0 40 JIAB CCc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9160512 VTORHSIRCVTCHF-UHFFFAOYSA-N 465.557 4.202 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238882 CWEMNPFRBPFGDN-ZWKOTPCHSA-N 463.485 4.402 0 40 JIAB CCOC(=O)c1sc2nc3c(cc2c1NC(=S)NC(=O)c1ccccc1)COC(C)(C)C3 9309344 FFCIWRALGCNNFN-UHFFFAOYSA-N 469.588 4.451 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)o2)cc1 9364807 JYTBZBNGRYLOBW-UHFFFAOYSA-N 478.530 4.023 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 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0 40 JIAB O=C(CSc1nc2ccccc2s1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9790272 UXPXPJNZYOGUMS-UHFFFAOYSA-N 468.025 4.465 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)CCCC2 9909121 RYZOZNGHJMNIMA-FQEVSTJZSA-N 467.569 4.238 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NCc2ccccc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 10383286 NTGIXTJQOBYMIB-UHFFFAOYSA-N 479.023 4.260 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)C(C)C)c1 11072796 CKLLDCGZFYHNOR-VWLOTQADSA-N 461.562 4.255 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCO[C@H](C)C2)c(Cl)cc1Cl 11495849 PKIOFQWLHXXUMB-CQSZACIVSA-N 457.379 4.070 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(Br)c1)n2Cc1ccccc1 12530697 KTZFGLKLSALFBS-UHFFFAOYSA-N 483.366 4.173 0 40 JIAB CCN(CC(=O)N1N=C(c2cccs2)C[C@H]1c1cccs1)Cc1nc2ccccc2c(=O)[nH]1 12567404 DNXWLSSTAUFVEH-IBGZPJMESA-N 477.615 4.246 0 40 JIAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc(C(C)C)cc2)CC1 12608066 TZNPBQDSXNHXTQ-UHFFFAOYSA-N 486.682 4.235 0 40 JIAB CCCN1CCN(C(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1 12675673 ZWKGEFDVODGELH-UHFFFAOYSA-N 467.997 4.397 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CC(c1ccccc1)c1ccccc1 12763703 CLCMUBCKZVNJIO-UHFFFAOYSA-N 494.613 4.267 0 40 JIAB CCc1cccc(C)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12777875 GKRUCZKOAFNMAD-SFHVURJKSA-N 452.580 4.100 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N[C@H]2CCCc3[nH]c(=O)ccc32)cc1 12787762 DFCVOBPGEAQBCG-AHWVRZQESA-N 498.583 4.035 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 12848130 LGBFTZJDHQGUOI-CQSZACIVSA-N 467.875 4.117 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)[C@H](C)C(=O)N3)n1Cc1ccccc1)N(C)C 14197864 AZRBOYZYICVNMV-KKSFZXQISA-N 463.607 4.370 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 14369849 GOMAVNJGGHRQQG-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCCCC[C@H]2c2ccc(OC)cc2)sc(C(=O)NC)c1C 15105643 BOOGQOGFNZYZJH-IBGZPJMESA-N 487.622 4.157 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(C)c4)c3)nc2s1 15772433 JWOHWZHYQHQBHL-UHFFFAOYSA-N 462.531 4.021 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 16013173 VNNMDLXHBZMVQV-JLFWUPFSSA-N 471.944 4.233 0 40 JIAB O=C(NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(I)cc1 16524014 MQMOIFFGKAAPEE-UHFFFAOYSA-N 499.337 4.152 0 40 JIAB CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(Br)ccc2Cl)c1 16687772 QXDKFQHJZTXMTI-UHFFFAOYSA-N 467.747 4.368 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc(OC)c1OC 16737031 DUUUWVFNKNICEB-QFIPXVFZSA-N 458.470 4.272 0 40 JIAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCC(=O)c5ccccc5)nc4nc3C2)c(OC)c1 19816927 XDSNPPMUYJGMOZ-MRXNPFEDSA-N 474.542 4.029 0 40 JIAB O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)NC[C@@H]3CCCO3)sc2c1 20076580 UFVCWLOGYPDPTD-MZEUMTGBSA-N 453.589 4.336 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1Cl 20450749 XAJSWSJUTSPOPD-IBGZPJMESA-N 452.960 4.008 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@@H](C)C4)cc3)cc2)n1 20460037 MOVAMQHOJYGTGM-GOSISDBHSA-N 493.633 4.378 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(Cl)cc3)c3ccccc32)cc1 20574095 ZGMOKPJLMZDECD-VWLOTQADSA-N 493.972 4.267 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20676460 HRBBXFHEUHOABN-MUUNZHRXSA-N 499.567 4.419 0 40 JIAB C[C@H](SC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccccc1 21644573 XMOBHDNIFUHFNH-HTAPYJJXSA-N 454.555 4.456 0 40 JIAB COc1cc(C(=O)N2CCc3ccccc3C2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254619 DFTRGJANLWOKQJ-UHFFFAOYSA-N 498.576 4.008 0 40 JIAB CCc1ccc([C@H](CNC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)N(C)C)cc1 22684015 MNQOUQKQFGDDFF-IBGZPJMESA-N 466.632 4.168 0 40 JIAB Cc1cc(O)c([C@H](c2ccccc2Cl)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccco1 22698178 MVNFIMFLIMYUCQ-SANMLTNESA-N 490.991 4.464 0 40 JIAB CCN(CC)C(=O)CN1CCN([C@H](C)C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)CC1 22789384 QIWTWZKPJFUZPK-HXUWFJFHSA-N 493.677 4.085 0 40 JIAB COc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCC4)ccc1OCC(=O)Nc1ccc(C)cc1 24986326 BEMUULOUDXARFN-UHFFFAOYSA-N 461.543 4.475 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCC[C@H]1c1ccc(F)cc1 25541271 RANFWEPYJRWPNM-UTKZUKDTSA-N 450.963 4.244 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccs4)CC3)c3c(C)noc3n2)s1 25610987 WKFGTCIQJJGTGP-UHFFFAOYSA-N 452.561 4.228 0 40 JIAB O=C(COc1cccc(Cl)c1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27745595 PXAFPKBGZRFNHS-INIZCTEOSA-N 462.782 4.242 0 40 JIAB CCCCOCN1C(=O)N(COCCCC)C2C1N(COCCCC)C(=O)N2COCCCC 28630739 UUOUGRUMSRMJHY-UHFFFAOYSA-N 486.654 4.211 0 40 JIAB CCN1C=C/C(=C/C=c2/s/c(=C3\Sc4ccccc4C3=O)n(CC)c2=O)c2ccccc21 31812914 GBLYLMGYMBAITL-SVLXPMJRSA-N 458.608 4.244 0 40 JIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1 32768683 MNVYIJBFKIDNIC-WOJBJXKFSA-N 477.634 4.446 0 40 JIAB COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1CC(=O)Nc1c(C)cc(C)cc1C 32984902 MKYPFEKGZSJOAY-UHFFFAOYSA-N 490.581 4.187 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)c1OC 33662237 PPGWIVXCHCPDLS-CXUHLZMHSA-N 451.884 4.363 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)c1 33785584 OTZYAYRUJFWGCX-UHFFFAOYSA-N 452.532 4.324 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1 36364851 XGIJQDFSHIQSHB-RBUKOAKNSA-N 450.564 4.393 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 38754605 HKBBKVWEPNKMSQ-UHFFFAOYSA-N 450.004 4.137 0 40 JIAB Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1 44786484 RLUXKSJSPVKHLC-QHCPKHFHSA-N 468.600 4.453 0 40 JIAB CCOc1ccc(-n2ccn3c(SCC(=O)c4ccc(Br)cc4)nnc3c2=O)cc1 46047725 CHGYHXMOPVUFOZ-UHFFFAOYSA-N 485.363 4.016 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2cc(Cl)ccc2Cl)c1C 67322143 ZFCNUASYKCMSPY-UHFFFAOYSA-N 468.728 4.446 0 40 JIAB COCCCn1c(S[C@H](C)C(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)OC)ccc2c1=O 68883879 ZMHBFXNBAHITDZ-UYTITELCSA-N 498.645 4.486 0 40 JIAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)c2ccccc2)CC1 89847766 NLFDDDZMJXLRAA-UHFFFAOYSA-N 469.613 4.172 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 96318883 IQKIODBYROXEDT-VGSWGCGISA-N 472.975 4.286 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2ccccc21 100821226 DQLGEFSRKIKTOY-DOMHNGDKSA-N 457.621 4.130 0 40 JIAB COC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc(C(=O)OC)c1 105100320 XQJVFHKYKWFLNG-KAJWEHKCSA-N 465.340 4.289 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)c1C 138925916 XJIPCMJVEADJIO-UHFFFAOYSA-N 465.319 4.496 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)s2)cc1 222715289 XKXZRUNGYRCKKO-UHFFFAOYSA-N 498.561 4.187 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223772713 FNHIGHDKHRBVBP-DJJJIMSYSA-N 489.421 4.433 0 40 JIAB CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)s1 224141214 PRPLOVRLAXBUMH-UHFFFAOYSA-N 486.619 4.462 0 40 JIAB CCc1ccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 224204302 XBFAKCFRRXGBND-GOSISDBHSA-N 499.460 4.293 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1CCC(=O)Nc1ccccc1Oc1ccccc1 224573367 KQPADHPYKWULHG-UHFFFAOYSA-N 496.585 4.080 0 40 JIAB Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)c(C)n1CCCN1CCOCC1 224598942 LTILKWMNYIVAHH-IZZNHLLZSA-N 491.661 4.105 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777485 ITCNGYATNNFDQS-IBGZPJMESA-N 452.576 4.315 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 224811568 QHGQQIVLDQECQY-NCJDQSJGSA-N 468.600 4.190 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225005797 DENUJFQZIVBENJ-IRXDYDNUSA-N 494.373 4.002 0 40 JIAB C[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 225032251 VZNAQNJZKRUJKP-INIZCTEOSA-N 497.598 4.186 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCSC2CCCC2)s1)c1ccc(Cl)cc1Cl 225294734 OTHOAOWZDRCCPP-UHFFFAOYSA-N 481.452 4.051 0 40 JIAB C[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(F)cc2)n1 225948500 KAKWEUFPXWOFDM-OAHLLOKOSA-N 469.615 4.422 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)C2CCCCC2)cc1Cl 226051491 FYTDENDGWBDLQH-UHFFFAOYSA-N 483.005 4.470 0 40 JIAB O=C(O)[C@H]1[C@@H]2C[C@@H]([C@H]3[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(Cl)Cl)[C@H]1C(=O)O 254812558 LSPDXZBVBRMBPH-MCDIKDRQSA-N 454.948 4.116 0 40 JIAB Cc1c[nH]c(-c2nccnc2CC2CCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)CC2)n1 257219041 DFJMBRGDCYQYLK-UHFFFAOYSA-N 470.552 4.395 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)cc2)cc1Cl 408555305 AFEBKGUGWXTUEJ-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2C)C1 408561782 LGAANTDBBMEFKY-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1 408562409 ZPUZDFBAHXXJLM-AWEZNQCLSA-N 491.824 4.373 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccccc2C(F)(F)F)C1 408590749 KTFHHHYTBVPFJS-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2)cc1 408603985 GOEJTGZBBYFLSB-OAQYLSRUSA-N 466.603 4.418 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3C)C(=O)[C@@H]2C1 408642393 OLUMUAMDFFERGT-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1C 408643546 AMUTUXCCEDZIFL-UHFFFAOYSA-N 482.396 4.028 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408647603 JNLRXDNUCKODNJ-DHNNRRLOSA-N 462.933 4.004 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408647824 XOOKFSFFZUMGMD-ZOCIIQOWSA-N 499.350 4.408 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)cc1C 408669412 VXMKUBUOQGAWKW-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CC[C@H](C)C[C@H]4C3=O)c2)CC1=O 408674306 ZAZMJVCGYVMZKC-BKMALILDSA-N 474.557 4.188 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408681450 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474.583 4.388 0 40 JIAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)N(CCCc1ccccc1)CC(=O)O 585266640 FUIPXYDCAQWHEX-UHFFFAOYSA-N 474.605 4.268 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1 588288771 UGYFHYIMJGOKAN-QFBILLFUSA-N 463.409 4.406 0 40 JIAB CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)c(C(=O)OCC)oc2cc1OC(C)=O 630501 MNFCOAOUNXGTNH-UHFFFAOYSA-N 456.447 4.284 0 40 JIAB biogenic COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1 885250 JQZJFJCNBVSYMM-HXUWFJFHSA-N 479.602 4.310 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 915087 QXFRLOPFDBCSKT-UHFFFAOYSA-N 452.507 4.067 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2c1 915936 MHVGKTICUPBSCO-UHFFFAOYSA-N 452.507 4.067 0 40 JIAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)c1nsc(Cl)c1Cl)NC1CCCCC1 1380310 UOIVZBSRPNFQHK-UHFFFAOYSA-N 470.378 4.270 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2F)C(=O)CSc2nc(C)cc(C)n2)cc1 1408094 PPSQWHHKVZHCRS-UHFFFAOYSA-N 468.554 4.001 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1C 2639367 OMPHZYGKPMCSQC-UHFFFAOYSA-N 461.547 4.426 0 40 JIAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](Cc4ccccc4)C[C@H]32)C1=O 8773754 OATGMABRWHPTOA-UWJYYQICSA-N 485.506 4.126 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccccc1Cl 8934327 CSGIXBBQAPHAOV-YWFITGJYSA-N 473.381 4.105 0 40 JIAB CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1c1cc(C)ccc1n2C 9153668 ROFPSYJYFCERRZ-UHFFFAOYSA-N 494.595 4.060 0 40 JIAB COc1ccc(CN2C(=S)N(Cc3ccccc3)C(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1 9167226 DQOZJCJTYNNNQE-QHCPKHFHSA-N 477.561 4.361 0 40 JIAB COc1ccc([C@@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9185144 ZSLUIFMYXYNWGV-OAQYLSRUSA-N 453.458 4.195 0 40 JIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cccc(-n4cnnn4)c3)[C@@H]2c2cccs2)cc1 9223490 PRENOEJCVYRHKB-NZQKXSOJSA-N 458.547 4.155 0 40 JIAB COc1ccc(NCc2cc3cc(OC)c(OC)cc3n(CC(=O)Nc3ccccc3)c2=O)cc1 9225380 RUHYNBNQZVZEBI-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2CCC(C)C)c1 9288105 IIUFXOSQNMNGRK-JOCHJYFZSA-N 481.549 4.084 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 9349472 IQANBQZPCZJZSR-HZPDHXFCSA-N 478.998 4.111 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1 9354564 UFKJRVGRXZMULS-UHFFFAOYSA-N 460.606 4.497 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C 9441865 WAMPWSIGKOSNOV-UHFFFAOYSA-N 469.563 4.476 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3nn(C(C)C)c(=O)c4ccccc34)s2)cc1 9465354 YHUJBODNRULLQJ-UHFFFAOYSA-N 495.586 4.160 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1 9569256 RKRLEFPDHZDMEI-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc(F)cc1F 9569511 BHXPHKUHDYZUKH-UHFFFAOYSA-N 482.505 4.046 0 40 JIAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)NCc1ccc(F)cc1 9599913 UJLUCMFPMXSIQZ-UHFFFAOYSA-N 460.600 4.241 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)c2cc(C)n(Cc3cccs3)c2C)cc1 9670431 LWGVEQOKQIYVGI-UHFFFAOYSA-N 459.589 4.113 0 40 JIAB O=C(CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1Cl)N1CCCC1 9711889 PKIFJAOIMZUZHX-UHFFFAOYSA-N 452.971 4.033 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)cc2)cc1 9714995 WIKLTMJXNGTYAF-CQSZACIVSA-N 499.614 4.034 0 40 JIAB C[C@H](OC(=O)c1ccc2ncsc2c1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9766997 SZUQYAQPOMZBOD-ZDUSSCGKSA-N 479.480 4.336 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 9782658 BXHQCCOUNXYYNL-SFHVURJKSA-N 455.605 4.101 0 40 JIAB COc1ccc(-c2csc(NC(=S)NC(=O)COc3ccc(Br)cc3)n2)cc1 9892096 XBUWDVIECLSWPI-UHFFFAOYSA-N 478.393 4.473 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)C1 9974764 XTLAVDPHMJTBIM-CQSZACIVSA-N 457.379 4.350 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(C(=O)N4CCCCCC4)CC3)cc2)cc1 10278497 LLWVVMZWCKGHKK-UHFFFAOYSA-N 492.620 4.001 0 40 JIAB COc1cc([C@H]2NC(=S)N(c3cccc(C)c3)C(C)=C2C(=O)Nc2cc(C)on2)cc(OC)c1O 10355478 LXGWOVSXESNEAH-JOCHJYFZSA-N 494.573 4.363 0 40 JIAB CCc1ccc([C@H](NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)C(C)C)cc1 10847314 XPOCDFQYMCYYGY-OAQYLSRUSA-N 474.531 4.435 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(CCC(N)=O)n2Cc2ccco2)c2ccccc21 12553690 RFVLXWQFOKFYIA-UHFFFAOYSA-N 499.596 4.471 0 40 JIAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccc6[nH]c(=O)[nH]c6c5)(C4)C2)C3)cc1 12690715 KOQFMKALKRZGTB-SDNPYZKWSA-N 459.546 4.185 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 12707828 PVGOXGQFCHEBGJ-NRFANRHFSA-N 464.566 4.064 0 40 JIAB Cc1ccc(NC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)cc1I 12800094 BRJCDRJLECTFBF-UHFFFAOYSA-N 493.370 4.279 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnnn2C2CCCC2)c(Br)c1 12804825 ZDZRKUQIUCUZEY-UHFFFAOYSA-N 475.210 4.352 0 40 JIAB Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3N2)cc1 12845020 RHGLGVYKKHGCGU-YADHBBJMSA-N 495.530 4.279 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024480 DYBQZJTXAJLHPN-RUZDIDTESA-N 489.576 4.108 0 40 JIAB CCOC(=O)c1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccnc2)cc1 13025314 LSLCIPMURYWMMM-QHCPKHFHSA-N 461.518 4.298 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 13670430 PKUQQTDPQVCUCH-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 13683251 ZOLSYNDPEQIAAB-VWLOTQADSA-N 496.654 4.142 0 40 JIAB COc1ccccc1/N=c1\oc2c(Br)cc(Br)cc2cc1C(N)=O 13943089 RMYRJIVTMXODEW-FXBPSFAMSA-N 452.102 4.298 0 40 JIAB O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14897931 XLGYXIRHPQPDEJ-GSXXRBPTSA-N 466.538 4.341 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4cccc(F)c4)ccc32)cc1 17050773 VVKOYXWCCJOZHL-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 18196088 WVTYBVBJKVKHDN-UHFFFAOYSA-N 479.360 4.426 0 40 JIAB O=C(Nc1cc(F)ccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931056 BIPASCCPPSIKBC-FQEVSTJZSA-N 495.345 4.256 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1)S(C)(=O)=O 19937774 HTJHGFBIIBWGKA-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1C 20008668 LHNLIWUNFXAUEK-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20011469 MEBMXPCOTLBVMW-NRFANRHFSA-N 466.603 4.380 0 40 JIAB Cc1ccc(-n2c(O)c([C@@H]3NCCc4c3[nH]c3ccccc43)c(=O)n(-c3ccc(C)cc3)c2=O)cc1 20610635 ITQJVFHIDFFYEW-SANMLTNESA-N 478.552 4.027 0 40 JIAB biogenic Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n(C[C@@H]2CCCO2)c1C 22092502 XACSTCPEKNQWIR-RDPSFJRHSA-N 473.639 4.446 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1C 22536695 JVJZDFBKPMJMPA-QFIPXVFZSA-N 480.630 4.389 0 40 JIAB COc1ccc(OCCN2CCN([C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 22786108 DQDJACXFMWZMEX-QFIPXVFZSA-N 459.590 4.386 0 40 JIAB O=S(=O)(CCSc1ncnc2c1cnn2-c1ccccc1)c1ccc(Br)cc1 23053504 GEZGIASSVGNUTC-UHFFFAOYSA-N 475.393 4.144 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 23845437 FSMJFOUVMZRCCK-CQSZACIVSA-N 468.907 4.496 0 40 JIAB COc1cc(OC)cc([C@H](NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)c2nccn2C)c1 23885744 FCQUFYGAERSIAQ-DEOSSOPVSA-N 483.528 4.468 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N4CCC[C@@H]4c4ccc(F)cc4)CC3)cccc2c1 25326118 FKWMAKCJCYUVSY-HSZRJFAPSA-N 481.593 4.447 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1ccco1 28249871 ZKHBLIFOUONJDK-HKQJZWTQSA-N 460.530 4.214 0 40 JIAB O=C(CCc1ccc(-c2ccccc2F)o1)N1CCN(C(=O)c2ccc(Br)o2)CC1 32279604 OLYQDOBULFROCT-UHFFFAOYSA-N 475.314 4.358 0 40 JIAB COc1ccc(-c2noc(-c3ccc(OCC(=O)Nc4ccc5c(c4)OCCO5)cc3)n2)cc1 32578698 RSKDZIGGFADXCZ-UHFFFAOYSA-N 459.458 4.201 0 40 JIAB CCOC(=O)c1sc(N(C(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c2ccccc2)nc1C 32832603 VVYLCVXCRUWBBK-INIZCTEOSA-N 467.522 4.485 0 40 JIAB CC(C)NC(=O)CCn1c(=O)c2cc(Cl)ccc2n2c(SCc3cc(F)cc(F)c3)nnc12 33292186 CCGXCYOWNIGNCV-UHFFFAOYSA-N 491.951 4.183 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)Nc4ccc(F)c(Cl)c4)s3)cc(=O)n2o1 35429591 MEUVNUUVBMYVCU-UHFFFAOYSA-N 466.907 4.176 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc2c(=O)n(-c3ccc(Br)cc3)ccn12 35447942 LDQYFLBCHXNPOA-UHFFFAOYSA-N 494.374 4.407 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)cc1OC 39327444 LQOQTMBXGBPIBB-ZCDCQGGYSA-N 494.547 4.266 0 40 JIAB C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 40071954 LPLSOMANBYZMPB-FNZWTVRRSA-N 474.586 4.349 0 40 JIAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 40139024 GLYNRIRTSFBERK-BUWJWBKWSA-N 459.590 4.043 0 40 JIAB CCCCn1c(SCC(=O)Nc2nccs2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 40159049 ACAHYLAXBYKAKJ-UHFFFAOYSA-N 481.669 4.054 0 40 JIAB Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1 44885660 XEMSDXARXJVENC-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N(c3ccc(C)cc3C)C(C)C)CC2)cc1OC 48333952 WSYIEKRFWIBIEU-UHFFFAOYSA-N 474.623 4.163 0 40 JIAB O=C(NC1CCN(Cc2ccccn2)CC1)c1cn(Cc2ccccc2)nc1-c1cccs1 48365966 FAOXRGHPLRRXIQ-UHFFFAOYSA-N 457.603 4.449 0 40 JIAB COc1cccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(OC(C)C)cc4)no3)c2=O)c1 48986350 UJXMWJAKNVQXJM-UHFFFAOYSA-N 490.541 4.108 0 40 JIAB Cc1ccc(C)c(C2CCN(C(=O)c3ccc4c(=O)n(-c5ccccc5)c(=O)[nH]c4c3)CC2)c1 49421448 RLYQPQRMNASHDD-UHFFFAOYSA-N 453.542 4.316 0 40 JIAB C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 49574922 JRQJERLJYFYPDR-CQSZACIVSA-N 498.885 4.398 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2c(OC)cccc2OC)c1 57222806 JFGNCLBNYVXGLG-UHFFFAOYSA-N 489.572 4.065 0 40 JIAB CC(C)c1ccccc1NC(=O)Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21 57494225 YWHWMPPKMXCZDP-UHFFFAOYSA-N 455.486 4.254 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1ccc(F)cc1F 67318124 WZCKAZHCFUWELT-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 69585641 FWBXEHJWITXKMX-HXUWFJFHSA-N 496.614 4.284 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C(C)C)c(C)c1 72191558 ZXIFPQSBGIACQG-UHFFFAOYSA-N 454.552 4.484 0 40 JIAB COc1cccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(O)c(OC)c2)c1 96115129 HYQUMAOVLKJQBG-URXFXBBRSA-N 459.454 4.047 0 40 JIAB biogenic CC(=O)N/C(=C/c1ccccc1)C(=O)OCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 96887795 XZYUEJWEUXUEBZ-LIMMBSDMSA-N 492.597 4.125 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1OCC(=O)N1CCCC1 106690272 JGNKGWJDMSLLST-HMAPJEAMSA-N 484.549 4.462 0 40 JIAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1nc(-c2ccccc2)cs1 113481329 UJGIGHWQQJQINO-NVXWUHKLSA-N 482.656 4.048 0 40 JIAB COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1Br 214221540 IVXCBPDRMQHHBS-RQZCQDPDSA-N 480.311 4.377 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3cccc(F)c3)c2c1 215699166 GDDOVOZMZKTKFC-MYYYXRDXSA-N 457.505 4.445 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 223074784 CCYYGVQRGJZMCA-UHFFFAOYSA-N 467.006 4.158 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccccc1C 224102963 GRNMIWOXFKWWMX-UHFFFAOYSA-N 474.557 4.269 0 40 JIAB COc1ccc(N(CCCC(=O)NCCCc2cccc3ccccc23)S(C)(=O)=O)cc1 224792448 AFIUWNWSISHHHC-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2O1 225504888 RKABKECCILWICN-LJQANCHMSA-N 462.637 4.348 0 40 JIAB CCCCCCOc1ccc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC 254304976 XKESJSITGKDUGN-UHFFFAOYSA-N 453.539 4.473 0 40 JIAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)C4(C)CCN(c5ncccn5)CC4)C3)n2)c1 257203627 AQXLBOLCLHWQIV-OAQYLSRUSA-N 472.593 4.380 0 40 JIAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cccc(Cl)c2Cl)C1 257208435 BMDUJWYAPIULBK-FQEVSTJZSA-N 491.824 4.372 0 40 JIAB COc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)C[C@](C)(Cc2ccc(F)cc2)O3)cc1 257242452 ICNUPCBQQSJBSP-MHZLTWQESA-N 463.505 4.498 0 40 JIAB COc1ccc(C(=O)N2CCC[C@](C)(c3nc(C)cc(N(C)C)n3)C2)cc1NCc1cccnc1 257253069 JXLKLGYNTIVODU-MHZLTWQESA-N 474.609 4.061 0 40 JIAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257301879 SAJICMWWBVLJHT-QFIPXVFZSA-N 478.980 4.434 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccccc3I)C2=O)cc1 408553411 YUTIKSSEGUPKBF-YBEGLDIGSA-N 478.311 4.275 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408584434 PSDRCFLHDBVMQF-HYBUGGRVSA-N 450.604 4.378 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)c2ccc(F)cc2)cc1 408630209 PLBMGVZFUDYCAM-UHFFFAOYSA-N 485.537 4.017 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408642990 QHWGJNOKFYTTCM-HBGVWJBISA-N 480.948 4.287 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@@H]12 408660127 KWSLMBUNHQNSPC-NAYASGRBSA-N 498.457 4.203 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)c3)C(=O)[C@H]2C1 408665972 RAVOLSAAWTTZOE-UAOJZALGSA-N 488.462 4.427 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408670895 XPRIRFCMJBQJEP-IAGOWNOFSA-N 474.435 4.181 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2cccc(OCc3ccccc3)c2)cc1 408704989 WRRDVZPBJIKJQR-RUZDIDTESA-N 467.529 4.446 0 40 JIAB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccccc4Cl)c(=O)n32)cc1 409036663 LFZCNLRJXUQWEG-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2CC)cc1 409144452 FRZRDXAXFRJZCJ-KRWDZBQOSA-N 495.605 4.005 0 40 JIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCCOc2ccccc2)C1=O 409200007 GPTPUOAJUWZKGX-KGENOOAVSA-N 455.532 4.380 0 40 JIAB OC1(COc2ccc(F)cc2)CCN(Cc2cccc(OCCCN3CCCCC3)c2)CC1 585279022 BVSLSXHZBYVIGO-UHFFFAOYSA-N 456.602 4.486 0 40 JIAB COc1ccc(C(C)C)cc1CN1CC(=O)NCCCCCOc2ccc(CC(=O)O)cc2C1 643574703 KQWFGCPMMKKYSZ-UHFFFAOYSA-N 468.594 4.127 0 40 JIAB C[C@H](CNC(=O)N1CCC([C@@H](O)c2cc(F)ccc2F)CC1)c1nc(-c2ccccc2)no1 1564473884 AIDKQYUIWZQTBQ-QVKFZJNVSA-N 456.493 4.274 0 40 JIAB CC[C@H](C)NC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@@H]1C[C@H]3O 1889006665 ABYQXCBJIAVADI-MMBDHUGXSA-N 463.703 4.279 0 40 JIAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccccc3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978129 CDODJIQMSCWVPW-SQHAQQRYSA-N 463.622 4.061 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccccc1OC)S(=O)(=O)c1ccc(Cl)cc1 665595 ABSZBODHZVKWQL-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)cc12 878522 SUUWUBXGPXPFAM-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccccc1Cl 1268100 FLODYGBCNSHDKV-UHFFFAOYSA-N 468.966 4.022 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccccc2)c(OC)c1 1434907 JIXZYRAFMUGDTD-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc(C)cc3oc(=O)c(C)c(C)c23)cc1 2148605 IDWKCQAWHRXNBN-UHFFFAOYSA-N 471.575 4.471 0 40 JIAB biogenic CCN(CC)C(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 2179517 AKBRSZJEPDZUDI-UHFFFAOYSA-N 473.820 4.162 0 40 JIAB COc1ccc(OC)c(C(=O)[C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 2401653 HYEFXUCUMRPYIG-FICKONGGSA-N 494.547 4.098 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 2449520 LFMGFJFIFJAACE-UHFFFAOYSA-N 478.530 4.097 0 40 JIAB O=C(CC[C@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccco1 2967563 VVQUWBYQZKXZPS-OAQYLSRUSA-N 476.533 4.407 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1 3250543 NICIFALWOGWDMK-UHFFFAOYSA-N 488.359 4.314 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(=O)c1ccccc1)CC(=O)Nc1c(F)cccc1F 3347715 WNWYFFYDEUBZSF-UHFFFAOYSA-N 451.473 4.095 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)n(-c2ccccc2)n1 3349909 YTEYKYWFLIFMAU-SFHVURJKSA-N 480.619 4.411 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)N(C3CCCCC3)C3CCCCC3)nn2c1=O 3446696 BBZSUJWAUBDEAE-UHFFFAOYSA-N 463.673 4.430 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@H](CC)C(=O)N32)ccc1OC(C)=O 3636753 XZRJBLGWCLCPGQ-TZIWHRDSSA-N 474.579 4.249 0 40 JIAB CC(C)c1ccccc1OCC(=O)Nc1nonc1NC(=O)COc1ccccc1C(C)C 3651284 HQXVCDCGRZPVMT-UHFFFAOYSA-N 452.511 4.351 0 40 JIAB Cn1cc(CN2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Cc4ccccc4)c(=O)n2C3)c2ccccc21 3842058 IIPJLCNVVQTIHK-FCHUYYIVSA-N 466.585 4.141 0 40 JIAB biogenic,in-vitro O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sc3ccccc3c21)NC1CCCCC1 8603926 ZNNYBBRTWUTOIB-UHFFFAOYSA-N 467.978 4.469 0 40 JIAB COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3)nn2C)c1 8635335 AFMGDIDVVWHIRZ-PMOQBDJRSA-N 489.645 4.038 0 40 JIAB biogenic,in-vitro CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1N1CCN(c2cccc(C(F)(F)F)c2)CC1 8962959 GMODACJEDXTAKV-UHFFFAOYSA-N 486.494 4.063 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2ccc3c(c2)NC(=O)CS3)cs1 9074986 FIQGVWXAGIHFBW-UHFFFAOYSA-N 453.545 4.034 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 9217147 NDFVPLDHJPXFDR-MHZLTWQESA-N 477.649 4.164 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCC(C)C)cc1Cl 9238732 ZXIBYSAJXPJXOC-RTBURBONSA-N 457.987 4.138 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2nnc(-c3cccs3)o2)cc1 9283504 BTLQDPFABLDXHT-UHFFFAOYSA-N 468.560 4.148 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccc(-c3ccc(Br)cc3)o2)cc1 9499698 DUNOQYQMCQIQPI-UHFFFAOYSA-N 475.364 4.314 0 40 JIAB COc1ccc2cc(CN(C)C(=O)c3cccc(S(=O)(=O)NCc4ccco4)c3)ccc2c1 9514104 MMOIJEAOPIGCLV-UHFFFAOYSA-N 464.543 4.192 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2ncnc3c2cnn3-c2cccc(Cl)c2)c1 9517707 GMOAXYSPZROHIS-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3ccc(C(=O)Nc4ccccc4)cc3)C2=O)cc1 9593989 ALEVXZISZUBPGL-HHHXNRCGSA-N 457.530 4.391 0 40 JIAB Cc1cc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)nc(C(C)C)n1 9639040 HRPZAPZNWYZLGW-UHFFFAOYSA-N 466.636 4.257 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4c5ccccc5C[C@@H]4C)cc3C2=O)c1 9663585 UHOWXWCFRMSSJO-SFHVURJKSA-N 468.509 4.239 0 40 JIAB CC(C)c1ccc([C@H](NC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C)cc1 9790313 PRNGBMXGOIRIIW-XMMPIXPASA-N 473.639 4.027 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccccc2)c(C)c1N(C)S(=O)(=O)c1ccc(Cl)cc1 10383284 FWGQLQQBJLUKRG-UHFFFAOYSA-N 479.023 4.260 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Br)cc3F)cc2)CC1=O 10462003 MQERNNFKTJDTLT-OAHLLOKOSA-N 476.346 4.428 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc(C(C)=O)c1C 11916047 OLZZOEOQXYYWGP-UHFFFAOYSA-N 456.476 4.114 0 40 JIAB CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1ccc(CSc2nc3ccccc3[nH]2)cc1 12539900 WFVJJLSAPKOKGO-UHFFFAOYSA-N 480.615 4.036 0 40 JIAB CCCc1cc(C(=O)OCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2CCC)sc1C 12603486 SCKCPKYOEJBZSS-UHFFFAOYSA-N 463.625 4.376 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc2c1 12790633 FTKQXQNAGQORRM-UHFFFAOYSA-N 496.507 4.074 0 40 JIAB C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1nc(-c2ccccc2)cs1 12791463 AXXLOAWZNIJKLR-FATZIPQQSA-N 465.556 4.309 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N[C@H](C)CCc2ccccc2)nc2sc(C)c(C)c2c1=O 12795522 LXHBXRHSWPDIQH-CRAIPNDOSA-N 473.664 4.339 0 40 JIAB O=C([C@H]1CCCCN1C(=O)c1cccs1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 12948294 OBNRORWFBZFSNP-OAQYLSRUSA-N 498.649 4.350 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccco1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 13499386 LBKORGCHIAJYTH-NRFANRHFSA-N 492.580 4.177 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13680019 SRARTJSIZMTHFI-IBGZPJMESA-N 464.877 4.213 0 40 JIAB Fc1ccc([C@H](CNC(=S)NCCSc2ccc(Cl)cc2)N2CCOCC2)cc1 14637934 CUHZNYHTXKBWND-FQEVSTJZSA-N 454.036 4.109 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cn4ccc(C)cc4n3)ccc2OC)cc1 15704770 VODQQCSEVMNIQK-UHFFFAOYSA-N 480.546 4.103 0 40 JIAB COc1ccc2nc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)sc2c1 15906058 UEEHZRQCWUJZBV-QGZVFWFLSA-N 465.984 4.140 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@@H]2CCCN21 16013265 NTKJKHWYHWYGFP-JLFWUPFSSA-N 471.944 4.233 0 40 JIAB CCSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316880 GEEWTNHPTQDYMM-HXUWFJFHSA-N 451.552 4.335 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@H]3ON2c2ccc(OC)cc2)cc1 17971867 MDYJMTVBUCUDLE-SDHSZQHLSA-N 458.514 4.372 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N2CCN(C)CC2)cc1 19796752 WVXLKVIRPFOWSU-QFIPXVFZSA-N 483.410 4.131 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(SC)cc2)cc1C 20009246 SQKVCGSRAKGXKF-DVECYGJZSA-N 498.670 4.493 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)ccc3C)CC2)cc1Cl 20017489 FSDGMCHVVIHSFX-UHFFFAOYSA-N 454.951 4.226 0 40 JIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cc(Cl)ccc2OC(F)F)n2nnnc2N1 20133548 UHBIBSSQZUJIFV-SFHVURJKSA-N 460.872 4.472 0 40 JIAB COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCCC(C)C)cc4)c(=S)[nH]c3c2c1 20331219 IVCKABFXHNLBGH-UHFFFAOYSA-N 450.564 4.373 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 20451536 WREMRGQBTXSJSZ-AWEZNQCLSA-N 459.395 4.426 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2F)c2ccccc23)c1 20574176 TYGLADTWNSNAGH-SANMLTNESA-N 475.545 4.361 0 40 JIAB COc1cc(OC)c(-n2nnc(-c3nsc(NC(=O)c4ccccc4OC)n3)c2C)cc1Cl 20848831 KGVVQHTVJKXRJW-UHFFFAOYSA-N 486.941 4.026 0 40 JIAB CCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1 22255639 PWFOVGNEAVTHCV-JOCHJYFZSA-N 496.633 4.193 0 40 JIAB COc1ccc([C@@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 22609395 ZHYGYSNRPRIYOQ-FQEVSTJZSA-N 485.997 4.079 0 40 JIAB COc1ccccc1-c1nc(CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cs1 22932900 QQSZKWLLQKTWFH-UHFFFAOYSA-N 450.608 4.192 0 40 JIAB COc1ccc(C)cc1CC(=O)Nc1ccc(NC(=O)c2cccc(S(C)(=O)=O)c2)c(Cl)c1 22975008 QSWTYMCMVMYOQU-UHFFFAOYSA-N 486.977 4.494 0 40 JIAB C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)C1=O 25066228 XHCSIISQPKVOMB-QFQXNSOFSA-N 457.555 4.334 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(Cn2cc(Cl)cn2)cc1 27969733 LIAJKDQNNLVEOY-UHFFFAOYSA-N 473.967 4.094 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(Cl)cc2F)CC1 33170213 DHJFJWRXGAVANB-UHFFFAOYSA-N 487.988 4.335 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2sc3ccccc3c2s1 33711931 MAQGRVXAZORPET-UHFFFAOYSA-N 458.586 4.389 0 40 JIAB Cc1cc(C)c(-c2cc(NC(=O)CN3CCN(c4ncccn4)CC3)n(-c3ccccc3)n2)cc1C 34878621 AEQQQVPNOZNUCK-UHFFFAOYSA-N 481.604 4.015 0 40 JIAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)cc1 35268980 BTFFQLSXGVPVEO-UHFFFAOYSA-N 466.969 4.019 0 40 JIAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)n1N 36213819 OIXGSFAJXWBRRC-RYUDHWBXSA-N 466.394 4.332 0 40 JIAB C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 36370284 ZSCYGTCCYZXPGP-MBSDFSHPSA-N 459.612 4.118 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4C)CC3)c3c(C)noc3n2)cc1 36613996 GDWZATWGMGWSSN-UHFFFAOYSA-N 456.546 4.473 0 40 JIAB Cc1cc(-c2cc(NC(=O)COc3ccccc3)n([C@H]3CCS(=O)(=O)C3)n2)ccc1OC(C)C 41156967 TUXHXUPILYCSBR-FQEVSTJZSA-N 483.590 4.023 0 40 JIAB CCc1ccc(-c2noc(Cn3c(=O)n(Cc4ccc(C)cc4)c(=O)c4ccccc43)n2)cc1 44166693 AYNYFXMLPAPWQD-UHFFFAOYSA-N 452.514 4.181 0 40 JIAB O=C(c1ccc(F)cc1)N1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1 44974741 LEDWIQZDOQCNBE-UHFFFAOYSA-N 497.573 4.337 0 40 JIAB COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086857 YSBDCWNNIBWMBU-PKTZIBPZSA-N 452.595 4.029 0 40 JIAB COc1cccc(NC(=O)[C@@H](c2ccccc2)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1 57312387 XGQPJEBRDCTCCI-AREMUKBSSA-N 487.556 4.454 0 40 JIAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)c1 57426900 RDGVNEXKNSKZHV-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB CC(C)N1CC[C@@H](CNc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)C1 58175581 PUXCGMNRXGRGPF-IBGZPJMESA-N 451.640 4.333 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(Cc3cccs3)c(=O)c21 64817540 VXIZEDNPXRPVJQ-UHFFFAOYSA-N 453.593 4.070 0 40 JIAB CCN(CC)c1ccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c(C)c1 67319597 PNOUVHNAQFGPQZ-UHFFFAOYSA-N 490.633 4.452 0 40 JIAB COC(=O)c1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101267935 JJFTVSFXBGTUGH-FCZYIYOXSA-N 471.941 4.197 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 102914530 BWFLKAYZLZOWIC-TZRRMPRUSA-N 474.488 4.362 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC 103176012 JVQVWTHTCHSHMY-OAQYLSRUSA-N 471.966 4.360 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC)c1ccc2c(c1)CCCC2 223135637 KJNLIGZXGHGSIY-HSZRJFAPSA-N 458.624 4.024 0 40 JIAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223280701 IAETXWZVVATQTE-NDEPHWFRSA-N 488.628 4.421 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 223500682 OXXZOQVNOMZGEC-FQEVSTJZSA-N 456.583 4.196 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2 224116426 RPMRHNXJIITZRY-UHFFFAOYSA-N 466.515 4.500 0 40 JIAB Cc1cc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)ccc1Br 224787215 ZNNDEZKOBVAFLY-UHFFFAOYSA-N 487.847 4.316 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCC(C)CC1 224828366 KQQWZRMEDPQIKD-UHFFFAOYSA-N 499.677 4.032 0 40 JIAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)c2ccccc2O1 225901581 BTIPBAICGAPUFA-SQHAQQRYSA-N 469.585 4.009 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1Cl 408556527 DIEFALRITVNISU-MRXNPFEDSA-N 474.966 4.233 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Br)ccc21 408576814 NIPWSHMKLPOMEV-UHFFFAOYSA-N 491.773 4.214 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 408651240 CTKATKLSKZZXRN-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCOc1c(I)cc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409093679 BALNCYOIADIKQY-NVNXTCNLSA-N 498.704 4.449 0 40 JIAB CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3F)c(Br)c2)C1=O 409191485 XBMBMDBEHUGFIN-OVCLIPMQSA-N 484.119 4.452 0 40 JIAB CC(=O)N1CCCN(Cc2ccc(F)cc2)CCN(C(=O)CCCn2cccn2)Cc2ccccc21 643559921 SPMOHAODHUFCMQ-UHFFFAOYSA-N 491.611 4.090 0 40 JIAB Cc1nn(C)c(C)c1CCC(=O)N1CCC2(CCCCCc3ccccc3OCCN(C)C2=O)CC1 643561732 FGRKODPTJCBSQN-UHFFFAOYSA-N 494.680 4.232 0 40 JIAB CCCc1cc(C(=O)N2CCN(C(C)C)CCCN(C(=O)COC)c3cc(Cl)ccc3C2)no1 643566685 WVHPVUZSQRTOAM-UHFFFAOYSA-N 491.032 4.016 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC[C@H]3CCCO3)Cc3ccccc31)N2CC1CC1 643577485 MQXBTDQTPDHFBC-UODIDJSMSA-N 467.654 4.364 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(S(=O)(=O)c3c(F)cccc3F)CC2)cc(C)c1Cl 2037912081 GAZBPEKVAHQVDP-OAQYLSRUSA-N 459.942 4.220 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 703577 YTQHVPIZJVEYDI-XMMPIXPASA-N 468.517 4.188 0 40 JIAB CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 823522 UWMCYQYIWOUZEG-LJQANCHMSA-N 465.344 4.462 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O 952553 JIXHCISOVRYZHJ-UHFFFAOYSA-N 472.497 4.298 0 40 JIAB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 999360 YJVACXJBQCEFNY-AZUAARDMSA-N 460.504 4.474 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C1CCCCC1 1374768 AKQOWSUGBATYQF-XMMPIXPASA-N 476.581 4.451 0 40 JIAB O=C(O)Cc1c(-c2ccccc2)nc(S)nc1-c1nc(S)nc(-c2ccccc2)c1CC(=O)O 1588463 DKMOXTLVOIIDEB-UHFFFAOYSA-N 490.566 4.099 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OCC)c(OC)c2)C1=O 2118127 VCMGWWNYBNXDCP-CUNXSJBXSA-N 475.589 4.450 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1 2717853 VBUFPERSCNHZQA-UHFFFAOYSA-N 483.937 4.082 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)o1)Nc1nc(-c2ccccc2)cs1 2720498 DMYQKVDMCHNVTR-KRWDZBQOSA-N 452.517 4.436 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Nc2ccccc2N2CCOCC2)sc2c1CC[C@H](C)C2 3250300 XOWJFLGDPOLZCQ-DLBZAZTESA-N 471.623 4.325 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CSc1nnc3ccccn13)CC2 3298431 HOLMGLZAJYZGDP-DEOSSOPVSA-N 460.559 4.013 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C 3450812 RXWVJMQXABLMJK-FQEVSTJZSA-N 461.356 4.002 0 40 JIAB CCCC(=O)O[C@H](NC(=O)N[C@@H](OC(=O)CCC)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl 4429430 KMWWELGMZXPSIJ-UWVGGRQHSA-N 495.014 4.365 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301708 YRTLSKOISLUHMT-BWKNWUBXSA-N 490.652 4.446 0 40 JIAB CCC(=O)Nc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1 6461929 NONOAIZMHSSPQX-UHFFFAOYSA-N 466.592 4.297 0 40 JIAB CC(C)(C)c1ccc(-c2cn(C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCc3ccccc3)nn2)cc1 8297713 YRKMQAIENMOXNR-CAOCKLPOSA-N 457.622 4.269 0 40 JIAB biogenic,in-vitro CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1C 8589918 NEELYOVHABVRTG-XMMPIXPASA-N 460.534 4.437 0 40 JIAB Cc1nn(CC(=O)N(Cc2ccco2)C2=CCCCC2)c(C)c1S(=O)(=O)N1CCC(C)CC1 8745500 QUVSEUNLXWEPEU-UHFFFAOYSA-N 474.627 4.000 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c(-c2ccccc2)noc1C 8763074 SZNVJNSBUXHXAJ-UHFFFAOYSA-N 469.563 4.476 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2)cs1 8774360 HLBLQWAFEAXDFO-GOSISDBHSA-N 492.022 4.482 0 40 JIAB Cc1cc(C)n2nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)nc2n1 8966257 AYIYLELAUWKQFY-OAHLLOKOSA-N 454.606 4.334 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)COc1ccccc1C(=O)Nc1ccccc1 9052825 ULPSTIGZBOKVPY-UHFFFAOYSA-N 496.361 4.144 0 40 JIAB Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 9114974 TUNWTUZVHOEWTL-UHFFFAOYSA-N 499.643 4.477 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)NC2CCCC2)c(Cl)cc1Cl 9128787 MZPTWJDHMZLXPK-UHFFFAOYSA-N 457.379 4.153 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccccc4)CC2)c2ccccc23)cc1C 9152502 MHLPUHPCQGDQOT-UHFFFAOYSA-N 498.612 4.054 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1 9238035 JYUMGIINQOUMHW-RTWAWAEBSA-N 461.522 4.491 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3)c1cccc(OC)c1 9314379 BTIHMXSQOUUQRL-FQEVSTJZSA-N 482.650 4.314 0 40 JIAB COc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)nc12 9367249 LKKUABCRDHDOFA-GJZGRUSLSA-N 459.593 4.224 0 40 JIAB Cc1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)c(C)o1 9415190 GHYSYJNEDXACMX-UHFFFAOYSA-N 489.981 4.440 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 9663718 BTQMZWKWVPJPOQ-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)sc2c1CCCCC2 9714748 KFNBMDXKGGVWDV-UHFFFAOYSA-N 469.588 4.169 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)cc1 9828589 YKBZSMWUVBPQPA-UHFFFAOYSA-N 471.482 4.332 0 40 JIAB O=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1 9847413 DHXFZWHDUSHRNN-HNNXBMFYSA-N 478.858 4.412 0 40 JIAB O=C(Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)c1c[nH]c(C(=O)N2CCCC2)c1 9995865 PSLZXPYIDQWKKH-UHFFFAOYSA-N 466.950 4.225 0 40 JIAB C[C@@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1 10186889 FSJTWUCHFXZVLX-LLVKDONJSA-N 460.046 4.022 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 10317629 JXMWTCQHXORLQT-UHFFFAOYSA-N 484.279 4.358 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12466102 JPZQIADQJGAULG-UCFCWBNQSA-N 484.618 4.086 0 40 JIAB CCCN(CC1CC1)Cn1nc2n(Cc3ccccc3OC)c(=O)c3ccccc3n2c1=S 12558067 YAOQVRLOSGWIAI-UHFFFAOYSA-N 463.607 4.317 0 40 JIAB COc1ccc(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 12598941 RFCOKSHOGVXIRT-QFIPXVFZSA-N 493.633 4.170 0 40 JIAB Cn1c(=O)c2ccccc2n2c(CSc3nnc(-c4ccccc4)n3-c3ccccc3)nnc12 12608951 XIFVJCJJHNBGJR-UHFFFAOYSA-N 465.542 4.121 0 40 JIAB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 12660649 JDITZWADFKGZGB-VEFFFMFCSA-N 484.637 4.057 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12927090 SKQZZYDAQCTOIJ-XMMPIXPASA-N 467.591 4.154 0 40 JIAB O=C(O)CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1cccs1 12978167 QRFQUVLUXFIROX-LJQANCHMSA-N 456.593 4.327 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C 12983515 SNAAHDNWQFAQIW-UHFFFAOYSA-N 472.563 4.156 0 40 JIAB O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCc2sccc2[C@@H]1c1cccs1 12991245 GUKYIEOGCZXINN-LJQANCHMSA-N 486.562 4.281 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc4n3CCCCC4)[C@@H](c3ccco3)C2)cc1 13109757 CYQAUXSJIQZHBD-LJQANCHMSA-N 451.552 4.076 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)Cc2ccco2)cc1 13126599 XJUQYMJNDSAVEF-UHFFFAOYSA-N 493.585 4.326 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13494499 ZLPYMQPVJBAOFT-SFTDATJTSA-N 452.603 4.019 0 40 JIAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499499 FDPXDOFONXNJIV-XMMPIXPASA-N 494.640 4.371 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5ccccc5F)CC4)[nH]c(=O)c23)C1 13513519 PNCICRMSSZEVPD-INIZCTEOSA-N 482.625 4.233 0 40 JIAB COc1ccc(CN(C(=O)Cn2cc(Br)ccc2=O)[C@@H](C)Cc2cccs2)cc1 14124161 JLOULDBZAMUMSX-INIZCTEOSA-N 475.408 4.341 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1 14413335 NFPMLQMELKSPTR-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1ccc(NC(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)cc1Cl 16043562 IVSUUABNRGNRBJ-UHFFFAOYSA-N 471.004 4.219 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2ccccc2OC)cc1 16050648 QFFANJHBVBMUJJ-UHFFFAOYSA-N 490.541 4.411 0 40 JIAB COc1ccc(-c2cc3c(=O)[nH]nc(SCc4nc(-c5cccc(Cl)c5)no4)n3n2)cc1OC 16842827 JQRKVQNQGZGGHZ-UHFFFAOYSA-N 496.936 4.098 0 40 JIAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1 16844685 FCXNYJSJCFUJGN-UHFFFAOYSA-N 485.631 4.137 0 40 JIAB Cc1cc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c(C)n1Cc1cccs1 19352967 BMJXPZGDDAGRJE-UHFFFAOYSA-N 462.518 4.332 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccc(NC(C)=O)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936119 MPONLTIKAQZCEX-DEOSSOPVSA-N 481.574 4.044 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1cc(F)ccc1F 20020578 GFYXDMUGYDQIMP-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N[C@H](C)c1cccc(Br)c1 20022053 NVNVSRUMCUERHZ-QGZVFWFLSA-N 495.439 4.188 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1OC 20041663 OXBXUPFOFFOCBB-HNNXBMFYSA-N 473.576 4.019 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1-c1ccc(CO)o1 20151966 FZIWYGMFTQIDJS-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB O=C(NCCSCc1ccccc1F)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20456035 WCQXNRAWTDENMN-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(CC)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786719 IMQDQBZNHJXGNT-OAQYLSRUSA-N 468.575 4.132 0 40 JIAB COc1ccccc1N1CCN(c2nc(Nc3ccc(Cl)cc3C)c3cnn(C)c3n2)CC1 21873499 OMPMBUUTDOFSNC-UHFFFAOYSA-N 463.973 4.404 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942647 OAWLOKHYVOHJPI-UHFFFAOYSA-N 471.941 4.491 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)c1nn(-c2ccccc2C(F)(F)F)c(C)cc1=O 21960952 OVWVWCCOLSVYQV-UHFFFAOYSA-N 472.511 4.332 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1Cl 22231202 LYCGTRSHRSMUQT-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 22232587 UAKRRGAMIKSILK-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1C 22233503 ZMTFUKKTWUEGDL-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB CC(C)CN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc(I)cc1 22257673 GPHSEHHKCVKVIB-UHFFFAOYSA-N 491.329 4.405 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 22307264 HECKQYYDKCGTGE-HSZRJFAPSA-N 480.586 4.093 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854857 OQLQXPJWKIDYHA-OAQYLSRUSA-N 467.570 4.118 0 40 JIAB COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)cc1 23119093 JNEQEJJEVJNWEN-OAQYLSRUSA-N 463.511 4.113 0 40 JIAB CC(=O)c1ccc(N2CCN(C[C@@H](O)CO[C@H](c3ccccc3)c3ccccc3C)CC2)cc1 23389332 RRILBAJUSDBCJQ-XRKRLSELSA-N 458.602 4.487 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 23711716 OTKRVRHGROBGBE-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1Cl)O[C@H](C)C2 24317619 CCOPUVIANZOTNT-MRXNPFEDSA-N 493.025 4.167 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(C(C)C)c3)c12 24549162 XHRMQZBAELCOEF-IBGZPJMESA-N 452.580 4.352 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(Cc3nc(-c4ccccc4)oc3C)CC2)ccc1Br 24572763 JULPAAQCLULHSB-UHFFFAOYSA-N 490.423 4.227 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2)c1C(F)(F)F 24646513 YPTVSOBACKDADM-UHFFFAOYSA-N 471.391 4.427 0 40 JIAB Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCN(c2ccccc2F)CC1 27936438 JRAZIWXDIWFHAY-LBPRGKRZSA-N 463.273 4.022 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 32689285 OSMPDPGRVWELIQ-VLGSPTGOSA-N 492.519 4.382 0 40 JIAB Cc1cc(C(=O)Cn2c(=O)c3c(ncn3C3CCCC3)n(Cc3ccccc3)c2=O)c(C)s1 32739535 FZKJZRNKNKEYAE-UHFFFAOYSA-N 462.575 4.084 0 40 JIAB Cn1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c(-c2ccc3c(c2)OCCCO3)n1 32892896 YSUAHGRAYLJIIP-GOSISDBHSA-N 457.534 4.145 0 40 JIAB CC(=O)N(c1nc(COC(=O)C2=NN(c3ccccc3)C(=O)CC2)cs1)c1ccccc1F 32910796 OBLJSZZEBVJDSJ-UHFFFAOYSA-N 466.494 4.193 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)Cc2ccccc2)cc1C 33772243 KHKUBLABPDYHLQ-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1 35292599 YRUISDJYUMERKV-FQEVSTJZSA-N 456.999 4.178 0 40 JIAB COCCN1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@H]2C(C)C)CC1 35442688 HURYJAHEAFBEBS-KLJDGLGGSA-N 495.712 4.464 0 40 JIAB biogenic,in-vitro COc1cc(CN(C)C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)ccc1OC(F)F 36739183 XWGHUSZKWPJBEK-UHFFFAOYSA-N 470.398 4.477 0 40 JIAB COc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2ncnn21 38206016 OJFQHTJJKICQHQ-IBGZPJMESA-N 454.328 4.285 0 40 JIAB COc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(C)o3)cc2)cc1 38653368 SSYHKMBKYFTNQL-UHFFFAOYSA-N 476.558 4.443 0 40 JIAB CCO[C@@]1(CC)OCC(=O)[C@@]2(O1)[C@@H](C)C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C 39475240 INPXAEPGZXIOQQ-QPGDQOMLSA-N 476.585 4.058 0 40 JIAB in-vitro O=C1CSc2ccc(C(=O)N[C@H](C(=O)NCc3ccc(Cl)cc3)c3ccccc3)cc2N1 40148883 NNQPHJAHLOJECJ-QFIPXVFZSA-N 465.962 4.172 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(C)cc1 44849343 NIYLHQGJOQKKJP-IBGZPJMESA-N 453.402 4.099 0 40 JIAB O=C(CN1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CC1)Nc1ccc(F)cc1 58171358 CUXRMUGQVIEYTG-UHFFFAOYSA-N 464.522 4.092 0 40 JIAB CC(=O)N[C@H](C)c1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(Cc4ccc(C)cc4)C3)n2)cc1 58310928 CPUBPVOSTLIRTD-VGOFRKELSA-N 476.602 4.303 0 40 JIAB C[C@H](C(=O)NC1CC1)N1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 62271410 RXIWIWSZCXMZMC-QGZVFWFLSA-N 493.702 4.261 0 40 JIAB CC(=O)Nc1ccc(Br)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1 62626176 UQJBPHCYZSJVCW-LBPRGKRZSA-N 495.171 4.162 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(Cl)cc3)n(Cc3cccc(OC)c3)c(=O)c21 64817433 WEMIJBSNULXGPE-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)c1OC 67216814 DIGRBJUKLUXCBG-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB O=C(NC[C@H]1CCCO1)c1cc2cc(Br)ccc2o/c1=N\c1ccc2c(c1)OCO2 67292319 OCKOFHOIHDBHAV-WGJYXZIMSA-N 471.307 4.065 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc(OC(C)C)cc3)OC2=O)cc(Cl)c1OCC(=O)N(C)C 97987579 CQQQBGNMHLKKNC-UDWIEESQSA-N 486.952 4.337 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Br)ccc21)c1ccccc1 98212146 AAJOYCINARFXAD-UHFFFAOYSA-N 482.355 4.480 0 40 JIAB O=C(CN1N=N[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 101416321 AUJFICOXWHPAQO-FGZHOGPDSA-N 475.892 4.064 0 40 JIAB CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)s1 222668080 LGFPGFNCIKCDKQ-NSHDSACASA-N 495.479 4.137 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)cc1 223007785 VIFMPAUZCDTVRL-INIZCTEOSA-N 450.973 4.182 0 40 JIAB CCOc1ccc(N(CC(=O)NC[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223901805 BWYQDNZRBDDVDI-LJQANCHMSA-N 470.566 4.340 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCOCc1ccccc1 224018043 NFOLIYFAOHLHEQ-UHFFFAOYSA-N 476.957 4.007 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 224555096 CSTXTRXRNWKRBK-LJQANCHMSA-N 453.366 4.324 0 40 JIAB Cc1cccc([C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2)c1 225539458 KBRDSXKRMGVZKN-RCZVLFRGSA-N 466.578 4.441 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3C)s2)cc1 225852585 GFZQCTVAXWALLV-UHFFFAOYSA-N 486.619 4.339 0 40 JIAB Cc1cccc(S(=O)(=O)N2CCC[C@@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257202286 ALDYHWQNQQHQGB-AREMUKBSSA-N 470.635 4.248 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2ccc3ncccc3c2)C1 257257988 KRXRECYCSZWVFB-HSZRJFAPSA-N 459.590 4.041 0 40 JIAB Cc1nc(Nc2ccc(F)cn2)cc(C2CCN(CC(=O)Nc3ccccc3OC(F)F)CC2)n1 257264365 LUBNHKXIAXRVJS-UHFFFAOYSA-N 486.498 4.482 0 40 JIAB Cc1cc(Nc2cc([C@@H]3CCCN3C(=O)[C@@H]3CCCCN3C(=O)OC(C)(C)C)nc(C)n2)[nH]n1 257289764 QACCZMMGMRTLQX-OALUTQOASA-N 469.590 4.013 0 40 JIAB CN(Cc1ccccc1)[C@H]1[C@H](NC(=O)OC(C)(C)C)C[C@@H](Oc2ccc(F)c(Cl)c2)[C@@H]1O 257327335 XAYSPOWYUNKEFZ-CZYKHXBRSA-N 464.965 4.385 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCCC[C@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 260710214 DVJIAJTVTFEQHP-RTBURBONSA-N 496.681 4.350 0 40 JIAB Cc1ccc2c(c1)[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 260803056 ZHXANDHXYHNQAK-UWJYYQICSA-N 477.026 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC[C@H]2COc3ccccc3O2)c2ccc(C(C)C)cc2)cc1 260903465 PALULAHJLYEYMY-QHCPKHFHSA-N 494.613 4.270 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 408595526 QQYVBGACLPJWKX-JTQLQIEISA-N 451.759 4.351 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl 408600414 AWHZCWOONJPOPT-LLVKDONJSA-N 450.866 4.063 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(F)cc2)cc1 408616421 YYIWVKIJGUMJEU-UHFFFAOYSA-N 485.537 4.017 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)ccc1NC(=O)c1ccc(Cl)cc1 408618929 GSZNSUWVKGLLMF-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(OC)ccc2OC)C2CCCCC2)cc1 408635403 AOUPLBHOYACBJM-UHFFFAOYSA-N 476.595 4.065 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 408640194 HZTUMJIIPIDKQU-SYMSJMEQSA-N 474.557 4.188 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408643009 QNALVZBAKIBXSG-AZUAARDMSA-N 468.509 4.311 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408643012 QNALVZBAKIBXSG-UYAOXDASSA-N 468.509 4.311 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)c2ccccc2C1=O 408643851 RYMHKKVRAPEOFL-INIZCTEOSA-N 474.900 4.408 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)cc1C 408664959 ZAAFWQUPCLZVJG-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)c(Cl)c1 408670291 XAYVTTZBARCGAC-LLVKDONJSA-N 486.149 4.291 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)cc1 409059936 YYPNJCFKMCTXTM-SXOMAYOGSA-O 469.609 4.166 0 40 JIAB CSCC[C@H](NC(=O)[C@@H](C(C)C)N1Cc2ccccc2C1=O)c1nc2ccccc2n1C 504636320 NSXFPBMJOTXDJK-RBBKRZOGSA-N 450.608 4.164 0 40 JIAB COc1ccccc1C(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561613 WHTVNEKBOIQBGX-HHHXNRCGSA-N 450.579 4.181 0 40 JIAB CN1CCOc2ccccc2CCCCCC2(CCN(C(=O)COc3ccccc3)CC2)C1=O 643565436 ZFGNNEFRRALVAU-UHFFFAOYSA-N 464.606 4.328 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC3CCN(C)CC3)Cc3ccccc31)N2CC1CC1 643577777 ZBKVTZCTXAHNOK-SXOMAYOGSA-N 480.697 4.137 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2ccccc2F)Cc2ccccc21 643579762 JGTVHQRGOHOCPY-UHFFFAOYSA-N 481.612 4.025 0 40 JIAB Cc1c(C(=O)N2C[C@H]3CC[C@H]2[C@@H]2CN(Cc4ccccc4)C[C@@H]32)nnn1-c1cccc2cccnc12 656419885 RIYOOVFXQYEHBJ-RCTAOEEJSA-N 478.600 4.107 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@H]3C)c(=O)[nH]c12 889407 KYNSCAZVCJFPLX-NIYFSFCBSA-N 462.557 4.412 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCCC2 1470013 SYIHYYSQVDXXQN-UHFFFAOYSA-N 490.647 4.477 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)cc1 2655498 REOACMRULZWGGD-UHFFFAOYSA-N 465.485 4.042 0 40 JIAB CC(C)OC(=O)C1=C(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)S[C@@H]2CCCC[C@@H]12 2784763 KYOQOLOUVFYCNZ-NVXWUHKLSA-N 494.411 4.486 0 40 JIAB CCn1ccc(CNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)n1 2794040 DTEWLLWMLMWCPF-UHFFFAOYSA-N 454.865 4.276 0 40 JIAB CC(C)(C)CC(=O)N1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@H]2C1 4235852 OAEGPHJDOKWPOT-HXUWFJFHSA-N 473.495 4.414 0 40 JIAB biogenic,in-vitro CCc1ccc(OCc2nnc(SCC(=O)CC(=O)Nc3ccccc3OC)n2CC)cc1 6843884 FKDMDXBHMQKPAM-UHFFFAOYSA-N 468.579 4.138 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 8613836 VVCQYAOMTCMKAB-UHFFFAOYSA-N 480.905 4.244 0 40 JIAB aggregator O=C(CSc1ncnc2ccccc12)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 8696078 QPMJBKGAZCBRPF-UHFFFAOYSA-N 477.011 4.189 0 40 JIAB aggregator COc1ccc(C2=NN(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)[C@H](c3ccco3)C2)cc1 8899143 RYLFKBZNSKMFOY-QHCPKHFHSA-N 475.545 4.041 0 40 JIAB COc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)c(OC)c1 8922046 XMPIPCRWRQGDRJ-VWLOTQADSA-N 451.906 4.365 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 9076531 KYEOEKYSRNCHRD-UHFFFAOYSA-N 484.984 4.157 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C)ccc2C)cc1Br 9237785 NCYNRRPLGWWTMC-RTBURBONSA-N 488.411 4.372 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1ccc(OCC)cc1)S2 9239062 BLMPRRMJPPIUTD-RTWAWAEBSA-N 453.568 4.036 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc4c(cc32)OCCO4)cc1 9319986 MSPLRTUENAEQHS-UHFFFAOYSA-N 469.541 4.010 0 40 JIAB CCC(CC)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2o1 9338389 ZUSLCIXYDHWNDE-UHFFFAOYSA-N 463.581 4.034 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 9339691 QOEZYPAKJBGBJK-KFVRLDSISA-N 493.799 4.368 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CN4CCC(C(N)=O)(N5CCCCC5)CC4)cc3)sc2c1 9470622 MFOKWCATFMVPDO-UHFFFAOYSA-N 491.661 4.016 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccco2)cc1 9480205 XWXXHFZBUUOBOY-UHFFFAOYSA-N 491.573 4.496 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(OC(F)F)c1 9509388 KLTBGVVUQTWSPW-UHFFFAOYSA-N 454.495 4.114 0 40 JIAB Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)c1 9519795 JDKHIPFQTIZOQT-UHFFFAOYSA-N 481.618 4.073 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3CS[C@]4(c5cccs5)CCC(=O)N34)n2)cc1 9544399 XBANMJUDFVYCHJ-VGSWGCGISA-N 484.628 4.359 0 40 JIAB CCOc1ccccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)C(C)C 9632627 YAVFYPPCZYGYIY-DEOSSOPVSA-N 475.593 4.463 0 40 JIAB NC(=O)c1c(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)sc2c1CCCC2 9714842 CJOKODLZGVVXQN-UHFFFAOYSA-N 490.006 4.432 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)ccc32)cc1 9752923 KWIKSVDUJYQKTN-AREMUKBSSA-N 475.545 4.361 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 9765535 PIGILZPVLFPTIL-UHFFFAOYSA-N 495.605 4.272 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)ccc2OC)cc1 9950296 XRYRIRXSFPAUGE-QFIPXVFZSA-N 496.585 4.080 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3cccc([N+](=O)[O-])c3)C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358422 WEJHAORJWVSFOP-OAQYLSRUSA-N 479.518 4.248 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@@H](c2nc3ccccc3[nH]2)C1 10544540 BXPNKOSXECQTGH-OAQYLSRUSA-N 486.597 4.334 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nnc(C)n2-c2ccc(C)cc2)N2CCCCC2)cc1 12528526 MSUIAFXHVPJCPW-DEOSSOPVSA-N 479.650 4.328 0 40 JIAB Cc1cc(C)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c(Cl)c1 12756228 ZCPKHBDENQONGD-MRXNPFEDSA-N 472.998 4.499 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccccc2C(=O)OC)ccc1C 12787155 BLPMPIHIFMJLCB-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)N(C)c3ccccc3C(=O)NCc3ccco3)o2)cc1 12984863 KPFXIMANFSFIMU-UHFFFAOYSA-N 462.531 4.323 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3cccc(Cl)c3)C2=O)cc1 13014274 PVOPRABBRVYXIP-UHFFFAOYSA-N 464.905 4.036 0 40 JIAB COc1cc(OC)cc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 13038473 MJOYWRJBBDLPJQ-JWQCQUIFSA-N 482.540 4.081 0 40 JIAB CCCn1c(SCC(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)nnc1-c1ccncc1 13115815 VYNAZVFRFVWDSV-UHFFFAOYSA-N 478.603 4.308 0 40 JIAB O=S(=O)(c1ccc(Oc2ncnc3scc(-c4ccc(F)cc4)c23)cc1)N1CCOCC1 13147547 SSZMPZKGQLUDOQ-UHFFFAOYSA-N 471.535 4.311 0 40 JIAB COc1ccc(CNC(=O)CN(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C(C)C)cc2)cc1 13501306 KMMXBFJMNBYQGH-UHFFFAOYSA-N 488.588 4.282 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)cc1 13506279 FNMDAZYRFSIHTE-RUZDIDTESA-N 491.613 4.320 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1 13506758 CJMUEDSYPIGGAO-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3nc2O)C[C@H]2CCCO2)cc1 13570892 SUKXMTASGWPVDW-HXUWFJFHSA-N 467.522 4.179 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1OC 13679064 MTEUAPFSZQZENX-CQSZACIVSA-N 487.405 4.191 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cccc(O)c3)[C@H]2C(=O)N1c1ccc(Br)cc1 13749359 QITWALHMIOPLRD-QHAWAJNXSA-N 465.303 4.206 0 40 JIAB O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 14111708 ZMPNSHZDAQITET-UHFFFAOYSA-N 487.990 4.356 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 14155268 KYZDNPDKIHHKCB-UHFFFAOYSA-N 456.178 4.383 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2)c2cc(C)cc(C)c2)cc1OC 14166197 JQHCWBHFUNLFLP-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1sc(-c2ccccc2)nc1C 15712628 ZMSYEOAJDPQJSI-UHFFFAOYSA-N 455.605 4.352 0 40 JIAB O=c1[nH]c(CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12 15987558 CLFSDXYNLBKCOS-UHFFFAOYSA-N 453.951 4.010 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3cc(C)ccc3C)s2)cc1OC 17026228 IKQZKUXBQFUDKH-UHFFFAOYSA-N 453.564 4.050 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C)o2)n2c(s/c(=C/c3cccs3)c2=O)=N1 17135934 NFAMBFNXQSPLGM-IMEWXKHHSA-N 475.595 4.145 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)c(OC)cc1OC 19818268 LGKAFEHJGAHDMV-ZEQRLZLVSA-N 495.576 4.224 0 40 JIAB O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc(Cl)c1)N2 19848963 ZAQSPVKACAPMMJ-UHFFFAOYSA-N 488.775 4.371 0 40 JIAB CC(C)S(=O)(=O)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Br)cc1 20443529 PMZFRAAMDALXPE-UHFFFAOYSA-N 488.356 4.258 0 40 JIAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)c1 20766985 FDLQFMXOOBRWQR-UHFFFAOYSA-N 467.522 4.178 0 40 JIAB COc1ccccc1[C@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N(C)C 21557011 QCMBBZVJSHZSQH-IBGZPJMESA-N 484.950 4.398 0 40 JIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 21929518 OSBFILIZKBUGGD-UHFFFAOYSA-N 462.568 4.037 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232563 YDPRGYRJQVVKHN-UHFFFAOYSA-N 456.539 4.372 0 40 JIAB COc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 22277272 QLINLTHEDJAPON-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)c3ccc(=O)n(Cc4ccccc4)n3)n2)cc1 24718221 WLQVJKZWTAUSQQ-QGZVFWFLSA-N 488.569 4.162 0 40 JIAB COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)c1sc(NC(=O)c2ccco2)cc1C)CC3 25454419 DNAJDBUTZURKHY-UHFFFAOYSA-N 463.515 4.368 0 40 JIAB O=C(C[C@@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc(Br)cc1)Nc1ccccc1 27663673 LEKIUKCKRHDBFP-HXUWFJFHSA-N 464.319 4.445 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(F)cc3)N(c3ccc(Br)cc3F)[C@H]2C1 32639906 LIBGYNWTQQKIKG-RDJZCZTQSA-N 473.364 4.002 0 40 JIAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2cc(OC)ccc2OC)c1 33265081 OBTYQIKDZRURFM-UHFFFAOYSA-N 468.579 4.150 0 40 JIAB CC(C)C(=O)Nc1ccc2c([C@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c[nH]c2c1 36360041 KZYZLSOLCQZQOK-JOCHJYFZSA-N 454.958 4.364 0 40 JIAB O=C(Nc1ccc(-n2cccn2)c(F)c1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 40151693 DXLWPHLMNMSLHF-UHFFFAOYSA-N 484.940 4.396 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)c1 40156298 KPONJPFZTBHOLW-UHFFFAOYSA-N 452.580 4.169 0 40 JIAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 43732535 HTWWWPYOFJLLQZ-WDZOYVKUSA-N 488.462 4.076 0 40 JIAB COc1cccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c1 49421733 VICPNZIIFVCRNA-UHFFFAOYSA-N 473.514 4.131 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(-c3ccccc3)o2)CC1 57312860 YEMFIWRPBGSIAG-WYMLVPIESA-N 474.586 4.142 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2ncc(S(=O)(=O)c3cccc(Cl)c3)c(O)n2)c1 57510451 ODFODNBMVZDKET-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 61931418 RHSTUYAOTHPLEF-UHFFFAOYSA-N 474.483 4.042 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1 67237477 AIXRCSCOCPXFLU-UHFFFAOYSA-N 450.495 4.095 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(Br)cc4)ccn3n2)cc1C 67260890 BWLAQIIKZLWNKR-UHFFFAOYSA-N 479.378 4.249 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1c(F)cccc1Cl 89459653 SDQDSWNKVHRLTL-UHFFFAOYSA-N 454.951 4.234 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101099237 AUPQKCUGFNPISI-ZLNRFVROSA-N 464.905 4.414 0 40 JIAB O=C(OCc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 101459779 HRRGHJWQELJWKI-XAMWDVODSA-N 452.304 4.118 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C 223339216 UUFVELPOWSDKHM-QGZVFWFLSA-N 464.653 4.467 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223491566 QTBUKZSQHJSFDH-VPUSJEBWSA-N 460.549 4.434 0 40 JIAB C[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223562870 DQMJTRYAMUEFBX-OAHLLOKOSA-N 481.401 4.496 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224586696 ZDOGLLJHIWLACA-QHCPKHFHSA-N 470.610 4.369 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 224606461 LYJFUSXVJNQFAQ-HAHDFKILSA-N 458.543 4.030 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(=O)N3CCCCCC3)C2)cc1 225522841 YKDOURSWUVUOCJ-OAQYLSRUSA-N 483.634 4.051 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1Cl 226075151 ZUJBUDSFIAVJEO-UHFFFAOYSA-N 480.011 4.430 0 40 JIAB Cc1ccc2nc(O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253500430 MWYUFSBVLYVXNG-VWNXMTODSA-N 476.581 4.407 0 40 JIAB COc1nc(CC2CCN(C(=O)c3cccc(Cl)c3F)CC2)cc(Nc2cc(C)n[nH]2)n1 257216054 CSXQVZHMYMFGJD-UHFFFAOYSA-N 458.925 4.148 0 40 JIAB Cn1ccnc1-c1cnc(CC2CCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)CC2)cn1 257265323 LYEVQTVKIUNLFM-UHFFFAOYSA-N 470.552 4.097 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2cccnc2Cl)C1)N1CCCCC1 257307385 SYKCZSIPISSKMJ-VWLOTQADSA-N 455.986 4.439 0 40 JIAB COc1ccc(NC(=O)C2=C(C)N=C3N=CNN3[C@@H]2c2ccccc2OCc2ccccc2)cc1 408555766 IHQZOUYSPIWXTG-RUZDIDTESA-N 467.529 4.446 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)ccc5C)C4)c3)C(=O)[C@H]2C1 408639341 FTGAHKPNDRQLSP-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c(C)c1 408651503 CMLAOUIKZVXRKL-GOSISDBHSA-N 454.482 4.063 0 40 JIAB COc1ccccc1N1CCN(C(=O)C(=O)c2c(-c3ccc(F)cc3)cc3ccccn23)CC1 408675383 HZTIZXTZJGMCDF-UHFFFAOYSA-N 457.505 4.286 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1 408676842 OLGMXLKNRUGPQO-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1 408682095 IRUDIQWWUGSMBW-GOSISDBHSA-N 495.377 4.243 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057317 KLNSRVPHFHMIBW-AGCKMMHDSA-O 483.375 4.327 0 40 JIAB Cc1nccn1CCC(=O)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1 643566945 MHGZJXDNJCSYGO-IZZNHLLZSA-N 457.622 4.459 0 40 JIAB C[C@H](Cn1cc(Cl)cn1)C(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2=O)CC1 643587511 GLMGMZPDWJVOIB-HXUWFJFHSA-N 487.044 4.045 0 40 JIAB Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@@H]21 656425135 FKTXWADOLZHRKT-IKPAXAHWSA-N 494.643 4.196 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C[C@H]3CCCCO3)Cc3ccccc31)N2Cc1cccnc1 2037942773 AMUUYRYDPCONNQ-KWXIBIRDSA-N 490.648 4.159 0 40 JIAB NC(=O)c1cccnc1N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 598611 KLMRSRHIWFLPBI-UHFFFAOYSA-N 450.533 4.193 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C)c(Br)c1 874000 QCEFUZJBGDIJPL-UHFFFAOYSA-N 464.364 4.368 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc12 910138 ROICBHYYTIIYPY-SANMLTNESA-N 480.547 4.471 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(=O)c2cnccn2)cc1OC 921559 PWEPPKXINNRDMQ-SANMLTNESA-N 488.588 4.326 0 40 JIAB Cc1ccc(C)c(NC(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)c1 1334801 QFMSDABZUORXCK-GOSISDBHSA-N 491.983 4.245 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 1376335 LIXBVSJTFXUOPQ-NDEPHWFRSA-N 493.567 4.419 0 40 JIAB CCc1cc2c(C)cc(=O)oc2cc1OC(=O)CCCCCNS(=O)(=O)c1ccc(C)cc1 2314861 ORQFFYAQRNSDIF-UHFFFAOYSA-N 471.575 4.417 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1)Nc1ccccc1 3237615 KCJMZYDPTQZXMA-UHFFFAOYSA-N 495.376 4.107 0 40 JIAB O=c1c2ccc(Cl)cc2nc(SCc2cc(=O)n3ccsc3n2)n1-c1ccccc1 3317312 TWRZGYVSMCNRRA-UHFFFAOYSA-N 452.948 4.401 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)no1 6530950 AIJXENIASDJLKH-UHFFFAOYSA-N 492.586 4.028 0 40 JIAB Cc1ccc(I)cc1NC(=O)CSc1nnc(-c2ccc(O)cc2)o1 8445901 OSMVQAPHDIMOEB-UHFFFAOYSA-N 467.288 4.086 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3)cc2Cl)CC1 8831640 WXUBGFHILPVUSD-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB COc1ccccc1C(=O)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cc(OC)c(OC)c(OC)c1 9058666 DBUXXLWNDUYMCQ-FPDDQMOCSA-N 455.551 4.230 0 40 JIAB biogenic COc1ccc(-c2noc(CNC(=O)COc3ccc4ccccc4c3Br)n2)cc1OC 9095343 MPVAGUCZNAXWLT-UHFFFAOYSA-N 498.333 4.365 0 40 JIAB COc1ccccc1CN1CN(S(=O)(=O)c2cc(C)ccc2C)c2nc3ccccc3nc21 9209570 SVAOCDZLQUJKGQ-UHFFFAOYSA-N 460.559 4.428 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccccc1F 9227507 FVNKRHRRQZCLTE-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302588 QNKHIBMSWVKELY-LBPRGKRZSA-N 465.004 4.017 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 9305205 RHSOFDYZMDDKRJ-UHFFFAOYSA-N 465.966 4.283 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 9364486 RYYLDMAJDSBGGK-UHFFFAOYSA-N 476.967 4.351 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccccc2-c2nc3ccccc3s2)c1 9441614 QQSNLFGGTOSRCE-UHFFFAOYSA-N 495.582 4.009 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cc1 9456693 OJPIFSFRSHBSJD-UHFFFAOYSA-N 471.892 4.461 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)cc(C)c3)nc3c(c2=O)SCC3)cc1OC 9603059 QZQNHNTYZTZJEQ-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB O=C(CCCc1nc2ccccc2s1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 9633748 JUSWAMXTIPVOPW-KRWDZBQOSA-N 462.575 4.063 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O 9660959 CLVDRQJYHSIIMF-UHFFFAOYSA-N 450.951 4.426 0 40 JIAB O=S(=O)(NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 9742711 ODQFPYBSQYYADD-IBGZPJMESA-N 467.659 4.182 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(CC)cc3c2=O)cc1 9857229 OWRGYSJXVDVQED-UHFFFAOYSA-N 490.581 4.434 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N(CCc3ccccc3)Cc3ccccc3)n2N)cc1 9883591 VXYQQELJCGJKPN-UHFFFAOYSA-N 473.602 4.031 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 9908026 PHFTVOGPHIWOCX-UHFFFAOYSA-N 474.001 4.293 0 40 JIAB CSCC[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O)c1nc2ccccc2[nH]1 9957555 PTATXZIYOILANU-SFHVURJKSA-N 467.982 4.295 0 40 JIAB COc1ccc(C)cc1/C=C/C(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 10030989 WPHFLCRBNVHBBQ-UKTHLTGXSA-N 458.580 4.229 0 40 JIAB C[C@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 10252462 ONQLIBRPGLJTNP-AWEZNQCLSA-N 470.360 4.040 0 40 JIAB CC(=O)Nc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1 10622627 NHLCTROMQAJADS-OAQYLSRUSA-N 465.893 4.426 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 10898812 XGRJBKCPZHBFNE-UHFFFAOYSA-N 464.635 4.445 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(COc2ccc(Br)cc2Cl)n1 11399589 RCBIEYHUKMWJHV-UHFFFAOYSA-N 452.692 4.254 0 40 JIAB COc1cccc(CNC(=O)c2c(N)n(-c3cccc(C)c3)c3nc4ccccc4nc23)c1OC 11691955 USWORVDHUXHMOH-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)[C@@H](CC(C)C)C(=O)NC(C)(C)C 12470528 WLDUBNWRMYNTJN-IBGZPJMESA-N 468.627 4.073 0 40 JIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN(CC(=O)N4CCCC4)CC3)c2c1C 12569493 MHPWQFQYIZAHGA-UHFFFAOYSA-N 481.691 4.345 0 40 JIAB COc1ccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1 12602809 GDSHKGJPKPNTBW-ZEYPLWLESA-N 463.557 4.234 0 40 JIAB biogenic,in-vitro COc1ccc(C(=O)N(CCc2cccc(C)c2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 12645694 GOJWCVLOKXTIEN-UHFFFAOYSA-N 470.525 4.459 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)s1 12775508 UTGSLFCDAUPLJR-GFCCVEGCSA-N 499.330 4.201 0 40 JIAB O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12789502 FYSWBZDSZAVJGZ-KRWDZBQOSA-N 475.767 4.424 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 12868240 SJIBIURJYUXVIB-MUUNZHRXSA-N 455.558 4.114 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NCCc1ccc2c(c1)OCCO2 12872911 FPZAHEPCBLKPEO-CSKARUKUSA-N 451.954 4.345 0 40 JIAB Cn1cc(C(=O)OCC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)cn1 12904613 BSJPKEXXQYBUAN-UHFFFAOYSA-N 450.495 4.073 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)N2CCCC[C@H]2c2nc3ccccc3s2)CC1 12916666 PJVCFAYXHXLPHI-IBGZPJMESA-N 488.635 4.056 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NCC(=O)Nc1ccccc1Br 12928716 PFEZGIVPCAWOFG-UHFFFAOYSA-N 462.731 4.445 0 40 JIAB COc1ccc2cc(C(=O)N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)c(C)nc2c1 13003196 HCSYYUDDSZPAGI-UHFFFAOYSA-N 494.400 4.005 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C[C@@H]2OC(=O)c3ccccc32)c1 13100419 SVWPYAYGQSZVNT-QHCPKHFHSA-N 480.542 4.151 0 40 JIAB CC[C@H](C)N(C(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1)[C@@H]1CCS(=O)(=O)C1 13128047 LZZZPGLHGDSMHW-PKOBYXMFSA-N 499.585 4.087 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495487 JYRPQUGRSSHXSG-FCHUYYIVSA-N 466.630 4.409 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C)s2)sc2c1CC(C)(C)NC2(C)C 14180514 ZYCJKRVCGWFKIQ-UHFFFAOYSA-N 464.609 4.250 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1ccc(OC)c(Cl)c1 14269199 FHWRBFQJUHZMQD-UHFFFAOYSA-N 462.000 4.053 0 40 JIAB Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 14271447 XDNOMRCBLCJYJS-UHFFFAOYSA-N 455.609 4.172 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)cc1 14396749 XOECBCJMNBJHIT-MRXNPFEDSA-N 458.511 4.431 0 40 JIAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 14795213 QWXADZFYAACGBV-UHFFFAOYSA-N 490.829 4.304 0 40 JIAB Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(Cl)c1)N(CCCN1CCOCC1)C3=O 15838125 FIOYFVRTDYNTGA-HSZRJFAPSA-N 466.965 4.331 0 40 JIAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 16014082 MJHUAUQEYQLYJV-MRXNPFEDSA-N 466.525 4.237 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 17070127 ZJVIXFGWBWMAAY-UHFFFAOYSA-N 496.338 4.228 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)cc2c1 19568112 YYMFFNWKLCOYBH-VWLOTQADSA-N 454.578 4.394 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1 20009514 PYVHDIKFSRCONA-HXUWFJFHSA-N 458.967 4.185 0 40 JIAB CN(Cc1ccc(/C=C/C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)o1)S(C)(=O)=O 20450074 YEWXVGRFWJIMCW-ACCUITESSA-N 472.950 4.207 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c2Cl)cc1 20927543 DQMBMVPUFYNBAB-JOCHJYFZSA-N 470.976 4.144 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 21262920 GRASSCXOMAIDIX-UHFFFAOYSA-N 479.587 4.129 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232862 LYRJSMZTOGFCKN-SFHVURJKSA-N 486.565 4.057 0 40 JIAB CCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCCC3 22575761 ZGTPIIBRSLLTGY-UHFFFAOYSA-N 487.647 4.125 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CN3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1C 22792447 ZEIQVDSVKLZEQN-GUMLZEOTSA-N 494.639 4.387 0 40 JIAB Cc1ccccc1CN1CCN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)CC1 23983572 OXTAVCQSLTVSPK-UHFFFAOYSA-N 484.629 4.074 0 40 JIAB COc1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cc1NS(=O)(=O)c1ccc(F)cc1 24756805 GOSGNRMFHXQFGP-UHFFFAOYSA-N 493.520 4.421 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 27095302 TVTKFPJOCXNHSJ-CRCYZHLCSA-N 498.579 4.475 0 40 JIAB CCc1nc(NC(=O)c2cc(Br)c(Br)s2)sc1C(=O)OC 27912766 PQNMOLDPAYSEFN-UHFFFAOYSA-N 454.165 4.331 0 40 JIAB CCOc1ccc(NC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 32893817 CYFKZGGYAMTHAM-UHFFFAOYSA-N 486.619 4.360 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3-c3nc(-c4ccccc4)no3)CC2=O)cc1 33012658 STLZFBCNLQZUTI-GOSISDBHSA-N 454.486 4.404 0 40 JIAB Cc1ccc(CN2CCCN(CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)cc1 35279148 IPHGGSLTPAMHEA-SSEXGKCCSA-N 482.628 4.150 0 40 JIAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)[C@@H](NC(=O)c3ccccc3)C(C)C)C2=O)cc1 35339628 PUPDRUGIQARIAX-MEPUESOJSA-N 497.642 4.016 0 40 JIAB CCN(C[C@@H](O)COc1ccc(OC[C@H](O)CN(CC)c2ccccc2)cc1)c1ccccc1 36338868 DLFLBCQMDLHWDL-CLJLJLNGSA-N 464.606 4.219 0 40 JIAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5cc(Cl)ccc5C)c(=O)n4ccn3n2)cc1C 38487223 RBTAUIXIRGRVMP-UHFFFAOYSA-N 460.925 4.028 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)S(C)(=O)=O 44857359 CVOQGRMLLFZBFZ-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N[C@H](C)C(=O)NCc2ccccc2)cc1 58182207 QCGJPWXPVZQDQM-OAQYLSRUSA-N 452.558 4.342 0 40 JIAB O=C(c1ccccc1)N1CCN(Cn2nc(-c3ccccc3)n(-c3ccccc3)c2=S)CC1 59461226 YWECCJOHMUOSDT-UHFFFAOYSA-N 455.587 4.486 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccccc2Br)c1 59723397 KEXLKHKETOXULF-UHFFFAOYSA-N 460.372 4.020 0 40 JIAB Nc1c(-c2nnc(SCC(=O)Oc3ccccc3)n2C[C@H]2CCCO2)sc2ncccc12 64370126 CPFNIMXOCQRAHI-OAHLLOKOSA-N 467.576 4.014 0 40 JIAB COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115741 RYZAKSZUAUZTFU-LJQANCHMSA-N 483.476 4.408 0 40 JIAB biogenic COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2c1OCCO2 96222820 XULWHIMLVSCAFP-GOSISDBHSA-N 472.449 4.386 0 40 JIAB biogenic CC(=O)c1ccc(N2C(=O)[C@@H]3C(c4ccc(Br)cc4)=NN(c4ccccc4)[C@@H]3C2=O)cc1 100892606 OXROJVIRBXWLAP-GGAORHGYSA-N 488.341 4.434 0 40 JIAB CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218244451 AKSJEHZABHLSAA-AOIWGVFYSA-N 488.856 4.351 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc2sncc2c1 222707737 YMRDSUFEHNRGOK-UHFFFAOYSA-N 479.583 4.455 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccc(F)cc2)cc1 222847995 QKSZPEVXZKEXFS-UHFFFAOYSA-N 478.545 4.499 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)S(C)(=O)=O)c1 223518375 VQQINTOVRIBVJL-UHFFFAOYSA-N 491.657 4.228 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 223571022 NAAWOCDYHBVXQE-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223800891 QWBJUGZIYNGMMS-OAHLLOKOSA-N 473.422 4.467 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 223846192 HIDGAVCSNFXWAF-GOSISDBHSA-N 480.602 4.371 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 223957206 WRQPRKZTOWVKDY-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCCc1ccc(F)cc1)O2 224498665 XAIBUHOJWWNEDG-VWLOTQADSA-N 496.604 4.438 0 40 JIAB COc1ccc(CNC(=O)CCCN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 224707051 DCXPWKSTHGWACV-UHFFFAOYSA-N 498.601 4.359 0 40 JIAB COc1ccc(C(=O)Nc2ccc(F)cc2F)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224780375 JLSIYCWNZDZHCI-UHFFFAOYSA-N 460.502 4.355 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 225196612 VMUGICGXJHASKK-IBGZPJMESA-N 474.608 4.014 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 225444726 VSYALGVUQDTKPT-QZTJIDSGSA-N 461.400 4.202 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)C1CCN(Cc2ccc(Cl)cc2F)CC1 225583888 XVDAIVXYNGEPOW-UHFFFAOYSA-N 498.020 4.025 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)cc1 225707303 NYFNXCRJENKTPC-KRWDZBQOSA-N 461.400 4.190 0 40 JIAB Cc1ccc([C@H](NC(=O)CN(Cc2ccccc2F)S(C)(=O)=O)c2ccccc2)c(C)c1 225842957 BFULTMJFQQXYPN-RUZDIDTESA-N 454.567 4.110 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)C2CCCCC2)c(C)c1 226042729 AQPCHBGTTUAGHW-UHFFFAOYSA-N 456.608 4.361 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cccc(F)c2)N(Cc2ccco2)C[C@H]2CCCO2)cc1 245230642 VQFMOCFHLQEBGT-JWQCQUIFSA-N 477.540 4.233 0 40 JIAB Cc1nc2ccc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccccc3)cc2[nH]1 257226160 FJJSLXMWUTUKHI-IGKIAQTJSA-N 459.594 4.246 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)C[C@H]3C[C@@H]21 257258606 KUTAELXBWMZJLI-BESOESOGSA-N 473.573 4.417 0 40 JIAB CC(=O)N1CCN(Cc2cccc(OC[C@@H]3CCCO3)c2)[C@H](c2ccc(OC(C)C)cc2)C1 257301203 RXJWSQVQSLAAET-SVBPBHIXSA-N 452.595 4.437 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3C)C2)cc1C 408558959 USLXLSGVZLCEIR-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 408581971 BGGVSKZVCPGOLQ-FQEVSTJZSA-N 482.602 4.402 0 40 JIAB Cc1ccc(-c2noc(SCC(=O)Nc3ccc(I)cc3)n2)cc1 408639149 VNHKAYSWUCEVFV-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1 408640193 HZTUMJIIPIDKQU-SAVREHANSA-N 474.557 4.188 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408640581 JLKFVIWNTFWVEN-QFIPXVFZSA-N 470.525 4.280 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)c(C)c2)cc1 408679178 VFQGFEOKMLYSBG-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB CCCN(Cc1ccccc1)C(=O)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 408975591 NPBLVWCPLCGQDQ-UHFFFAOYSA-N 450.498 4.483 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 409054282 IUICNNAZCGSKIB-NRFANRHFSA-N 451.596 4.464 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C 409365499 ZYIGZSHACMPJAR-UHFFFAOYSA-N 478.405 4.400 0 40 JIAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)CCn2ccnc2C(C)C)Cc2ccccc21 643554030 IYZBJDZXOSVGDR-UHFFFAOYSA-N 467.658 4.140 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)COc3ccccc3)CCO2)C1=O 643557492 TTZOSZLKGQOYHD-GDLZYMKVSA-N 494.632 4.097 0 40 JIAB CN1CCCCCCN(C(=O)c2ccncn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643582857 CODKYZHJNFKFNW-QHCPKHFHSA-N 472.589 4.255 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)CC2=O)cc1 1889149246 BRBVQJMTQBDYQY-LJQANCHMSA-N 477.948 4.270 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cccs2)cc1 933133 SSFUSDAKJHHUSI-SFHVURJKSA-N 478.661 4.216 0 40 JIAB CC[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)C2CC2)cc1 933706 GXQLGINPZALWGA-KRWDZBQOSA-N 468.666 4.055 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3ccc(OC)c(OC)c3)N2C1=O 2250043 UDEDYAUDDUXKKX-UNMCSNQZSA-N 466.559 4.486 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NC(C)C)nnc2-c2ccccc2Cl)cc1 3292091 ACKZFRXRSNJERH-UHFFFAOYSA-N 473.986 4.313 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 3338595 HYHWRVCQOPNOBQ-FMIVXFBMSA-N 470.591 4.063 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccccc2)cc1 3364099 SIGUSZLWHJIPAG-UHFFFAOYSA-N 474.542 4.445 0 40 JIAB CC(=O)Oc1ccc(CCNC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)cc1 8765055 WJQVILUIWSLJBB-UHFFFAOYSA-N 463.530 4.032 0 40 JIAB biogenic CCOc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)ccc1O 8867813 PQNBTQDKSSRFGL-JOCHJYFZSA-N 451.475 4.088 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCc2ccccc2OC)s1 8912499 LXPBWJLMEJPNPY-UHFFFAOYSA-N 494.660 4.131 0 40 JIAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@@H](Sc1ccccc1)c1ccccc1 8944200 NAWXOLIKMOBOFB-QHCPKHFHSA-N 486.590 4.319 0 40 JIAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)[C@@H]4COc5ccccc5O4)ccc3n2C)n1 8992734 BWIKQELYHOTVEK-NRFANRHFSA-N 461.547 4.051 0 40 JIAB CCCc1nc2c(sc3nc4c(cc32)COC(C)(C)C4)c(=O)n1CC(=O)Nc1ccc(OC)cc1 9161381 DSGRVBPBNWWHLA-UHFFFAOYSA-N 492.601 4.457 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc(Br)ccc1O 9226020 MDHLMKDWBGUWOW-UHFFFAOYSA-N 498.200 4.444 0 40 JIAB O=C(NCCCn1ccc2ccccc21)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl 9367668 OAKOJOYGACTRMW-UHFFFAOYSA-N 466.390 4.209 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3ccccc3)C2)cc1 9380877 OZWUGUQDYWIRHL-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)/C=C/c3ccc4c(c3)OCO4)scc12 9381348 RICGFMFCIVCLIT-PKNBQFBNSA-N 489.509 4.005 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)C1(c2ccc(Cl)cc2)CCCC1 9391520 FXYTTZJYFCXGNC-UHFFFAOYSA-N 455.967 4.405 0 40 JIAB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)N1CCc2ccccc21 9464504 NEYSMEQGLOWABV-MRXNPFEDSA-N 471.604 4.072 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ncc(Cl)c(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C 9642303 PZBOFEKMGYWLEP-LLVKDONJSA-N 483.739 4.024 0 40 JIAB CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2cc(C)c(C)cc2s1 9708062 ZMVFLWOGSREWPZ-UHFFFAOYSA-N 459.637 4.305 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NCCSCc2ccco2)c1 9766700 SHNLDOQQNVXCBT-QGZVFWFLSA-N 456.589 4.083 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)CC1 9779582 DZZJKUGCVJAVIK-UHFFFAOYSA-N 479.602 4.157 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc3n(-c4cccc(OC)c4)c(=O)c4ccccc4n23)cc1 9783418 SPLDKNSTOVGRNG-UHFFFAOYSA-N 485.569 4.335 0 40 JIAB CC(C)c1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)sc2c1 9832394 MCRLBRCGUZHFPP-HOTGVXAUSA-N 473.620 4.470 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/c1nc2ccccc2c(=O)n1-c1ccccc1 9909060 MPPXAMDUXPDRGL-DXRVJIQQSA-N 480.977 4.074 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 10059851 YCQLMTYRHUPTGW-AWEZNQCLSA-N 467.349 4.413 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)NC[C@@H](c4ccco4)N4CCCC4)CC3)c2c1C 10090516 IRXHHUVWRHAWLN-IBGZPJMESA-N 453.612 4.071 0 40 JIAB Cc1cc(C)c(N2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)c(C)c1 10271999 DOOMXMMUGXBRJK-UHFFFAOYSA-N 455.352 4.443 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(Cl)ccc1C)S(C)(=O)=O 10313891 UYHJUZVEGHNBIZ-KRWDZBQOSA-N 480.030 4.362 0 40 JIAB CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(OCC(C)C)cc3)cc21 12180636 KQESOSVWWWYOIN-UHFFFAOYSA-N 466.625 4.015 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)s2)cc1OC 12554351 MXVLINADKONWNE-UHFFFAOYSA-N 483.565 4.440 0 40 JIAB COc1ccc([C@@H](NC(=O)CCc2c(C)nc3c(cnn3C(C)C)c2C)c2nccn2C)cc1 12556833 WATLUALVMQREOB-XMMPIXPASA-N 460.582 4.210 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)NCCCOC(C)C)c2)c1 12604829 ARNLBNGFQPNFPN-UHFFFAOYSA-N 469.401 4.103 0 40 JIAB COc1ccc(C(NC(=O)CSc2nnnn2-c2cccc(Cl)c2)c2ccc(OC)cc2)cc1 12761670 WUYUEYFSPKBKJY-UHFFFAOYSA-N 495.992 4.331 0 40 JIAB COc1cccc([C@H]2CN3C(=O)CN(CCC(C)C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)c1OC 12878199 WYGHZCYVLLKEDX-NGOKVRLYSA-N 475.589 4.263 0 40 JIAB biogenic COc1ccccc1CNC(=O)CCc1c(C)c2c(OC)cc3c(c2oc1=O)CCC(C)(C)O3 12894988 UCMQNZCNGRKXPR-UHFFFAOYSA-N 465.546 4.471 0 40 JIAB biogenic Cc1cccc(N2CCN([C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)CC2)c1C 13038678 OEVPFXVVUNJUBM-HXUWFJFHSA-N 490.570 4.308 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@@]4(CCCc5sccc54)C3=O)c2C)cc1 13058595 YOYCYMSIYOOKJA-HHHXNRCGSA-N 491.613 4.384 0 40 JIAB COc1ccc(NC(=O)[C@H]2C[C@H](CCSC)N[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 13591842 QFGAOCVZSNRXAW-QUZZAMIASA-N 459.999 4.174 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(C)c(C)c2)n1C)C(=O)Nc1cccc(C(C)=O)c1 13845086 QDMMBVHRKPOROY-NRFANRHFSA-N 479.606 4.325 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 14252429 RUSYQXRVIXUDRR-HSZRJFAPSA-N 480.586 4.033 0 40 JIAB CCOc1ccccc1NC(=O)[C@H](C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14926999 AFJOEJAHVLLBMI-AWEZNQCLSA-N 456.896 4.302 0 40 JIAB COc1cc(C[C@H]2CC(CNCCc3c[nH]c4ccc(Cl)cc34)=NO2)c(OC)c2c1OCO2 15082627 NSEMIDVGXGVHBZ-SFHVURJKSA-N 471.941 4.087 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 15978894 DZZQYXKZSNURKJ-UHFFFAOYSA-O 496.572 4.268 0 40 JIAB COC(=O)c1sc2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)[nH]c(=O)c2c1C 16046254 CQAZRERQPDHOKL-UHFFFAOYSA-N 493.570 4.272 0 40 JIAB COc1ccccc1N1CCN(C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)CC1 16202071 KQPVFSHNEPWZIX-UHFFFAOYSA-N 486.494 4.048 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1 17917999 DDQCOUMMUGPQOX-UHFFFAOYSA-N 458.967 4.446 0 40 JIAB O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl 19792818 HFEDDQVIELMNFG-UHFFFAOYSA-N 450.753 4.135 0 40 JIAB Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3C[C@@H]3CCCO3)c2N)c1 19897439 RLTDFYMTYDXCSF-FQEVSTJZSA-N 479.585 4.086 0 40 JIAB COc1ccc(-n2c(SCc3ccc4c(c3)OCO4)nc3sc4c(c3c2=O)CCN(C)C4)cc1 19940228 AJYPJKCCPIXIQR-UHFFFAOYSA-N 493.610 4.465 0 40 JIAB CCc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009569 WQTKFSQNHLJYFW-NRFANRHFSA-N 472.994 4.439 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20020068 OWVLYALYEQMXLI-SFHVURJKSA-N 454.548 4.061 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N[C@@H](C)c1ccc(Cl)cc1 20022015 XHNLIQSSBJTEGQ-KRWDZBQOSA-N 450.988 4.079 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2ccc(OC)cc2OC)n2c1nc1ccccc12 20676064 QWEGXTIQLDGCPA-PKTZIBPZSA-N 465.550 4.359 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2ccccn2)CC1 20676642 NHYRSWQQPZSEIP-AREMUKBSSA-N 456.546 4.085 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccccn2)CC1 20735912 XOMMEEQIOINHIF-SANMLTNESA-N 456.546 4.085 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3cc(NC(C)=O)cc(NC(C)=O)c3)CC2)cc1 22131067 FPYVBZGTDOFPEA-UHFFFAOYSA-N 451.567 4.487 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(Cc2ccncc2)CC1 23800885 LIBULOIEYGJCMM-CMDGGOBGSA-N 469.614 4.413 0 40 JIAB Cc1sc2nc(CN3CCN(C(=O)c4ccc(Oc5ccccc5)cc4)CC3)[nH]c(=O)c2c1C 23936505 GPRCEUFUULBGDR-UHFFFAOYSA-N 474.586 4.352 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2)cc1 26090162 QRCVQAAECGFFOY-UHFFFAOYSA-N 450.545 4.136 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)on3)cc2)n1 27583487 KUTJNCRUFPCMPW-UHFFFAOYSA-N 477.546 4.418 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CSc3nc4ccccc4c(=O)n3CCC(C)C)cc2)CC1 29595577 FBCZPOZSPNXHGD-UHFFFAOYSA-N 493.677 4.315 0 40 JIAB CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCc2nc3ccccc3s2)c1 31677156 PSNIUWVCWPFBJL-UHFFFAOYSA-N 466.028 4.341 0 40 JIAB O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 32736245 HDNQCSNHZHUFAV-UHFFFAOYSA-N 496.592 4.325 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1)c1ccc(-n2cccn2)nc1 32902104 GIOQBYDTZPFPFU-FQEVSTJZSA-N 475.892 4.048 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@@H]2CCCN21 35876613 KEVRPFKPSLACSC-OKYOBFRVSA-N 462.855 4.194 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(C)c(F)c3)CC2)c1 38487422 OZBRPAMTKRTHNV-UHFFFAOYSA-N 473.595 4.267 0 40 JIAB CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC(Cc4ccccc4)CC3)C2=O)cc1 40059278 BFYYBKYNFWRYDK-MUUNZHRXSA-N 461.606 4.232 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)CC(=O)N3)cc1 40400456 KEJOPMHDNDMCAD-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 44843286 SVLIQWXPTFTMRI-UHFFFAOYSA-N 463.559 4.199 0 40 JIAB O=C(Cn1cnc2nc(N3CCCCC3)sc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F 45970201 PXYVEMVSCMFTBX-UHFFFAOYSA-N 471.892 4.154 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc6c(c5)OCO6)c(=O)n42)c2ccccc2CC3)cc1 58856849 QLMITIQJHMFOQP-SUAMDDGLSA-N 494.572 4.056 0 40 JIAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccc(F)cc4Cl)c3)c2)n1 71768403 KAXMOWKLWHXDDL-UHFFFAOYSA-N 454.893 4.337 0 40 JIAB COc1ccc(CCN2C(=O)[C@H]3ON(c4ccccc4)[C@H](C4CCCCC4)[C@@H]3C2=O)cc1OC 95481365 RCMACQQNRTZIDC-GVAUOCQISA-N 464.562 4.001 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3ccc(NC(C)=O)cc3)[C@H]2C1=O 96297836 VFKHRZXLQGMXTJ-DSITVLBTSA-N 471.513 4.095 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 103716309 PJCMCNGDVJOTRO-JOCHJYFZSA-N 485.584 4.438 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1[C@@H]1CCC[C@H](C)[C@@H]1C)c1nc(N)nc(N(C)C)n1 104700791 KUKUQDQQTAOEHC-YRBFXIGRSA-N 453.616 4.080 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 111882542 WPCVJEBEHQUILR-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB CC[C@@H](C(=O)n1cc(C(=O)OC)c2ccccc21)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222635679 UPCCAORMHRARNE-SFHVURJKSA-N 466.918 4.105 0 40 JIAB CCOc1ccc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCN3CCOCC3)o2)cc1 223157814 SRCXCPNWYKUIDG-RPBOFIJWSA-N 478.618 4.045 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1I 223430029 MLXDMFIXOIGRHZ-CQSZACIVSA-N 459.349 4.265 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223481179 LWTHQVVIMYAAID-DNQXCXABSA-N 469.570 4.227 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccccn1 223560063 ZMZVTNXRRMKWBU-DNQXCXABSA-N 469.570 4.227 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 223625774 XIPMTPFMGKXPPA-JOCHJYFZSA-N 468.594 4.121 0 40 JIAB COc1cccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC2CCCC2)c1 224029328 JNKPANQIJWHONC-LJQANCHMSA-N 485.584 4.285 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1ccccc1F 224248010 CVMOEFJHIAJDBH-UHFFFAOYSA-N 474.941 4.110 0 40 JIAB COc1ccc([C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224929434 VAYYFJWYELFFRM-KQRQPNSISA-N 466.559 4.422 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1cc(C)cc(C)c1 225442778 RHDNJWHASGMVAK-QGZVFWFLSA-N 463.441 4.462 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 225487287 DGYCJIYLLIQFFL-QHCPKHFHSA-N 462.587 4.139 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 225576398 WJVJBQRFWUNRMG-CYFREDJKSA-N 456.583 4.113 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2c(C)cc(Br)cc2CC)cc1 226057542 ZAJAQHIGCFOKMI-UHFFFAOYSA-N 483.428 4.368 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc(F)cn3)C2)ccc1Cl 257212280 CCQFWCXOUSJKPG-VWLOTQADSA-N 475.992 4.093 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)COc3ccc(F)cc3)CC2)C[C@H]1Cc1ccccc1 257318594 VOPSPHLQCSALGJ-HSZRJFAPSA-N 452.570 4.313 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 408602976 DOPUBMUWKCVBLW-SANMLTNESA-N 493.585 4.072 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1C 408655648 HXNAKOVHJRRKMU-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408663887 PBHHYHKTZWRWAD-VXWZWFMZSA-N 474.557 4.309 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3C)C(=O)[C@@H]2C1 408664215 OCQZNDUURIUNCZ-FGCOXFRFSA-N 486.568 4.416 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3C)C(=O)[C@@H]2C1 408664216 OCQZNDUURIUNCZ-NKKJXINNSA-N 486.568 4.416 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 408665295 RIHCXDDYTJDABR-ZDUSSCGKSA-N 484.858 4.292 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408695915 UTHBJTWOWGLAPG-UHFFFAOYSA-N 466.003 4.007 0 40 JIAB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(C)c4)c(=O)n32)c1 408785321 YKTGGPISAHVCFL-OCEWKHMESA-N 495.604 4.191 0 40 JIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C[C@@H]1Sc2ccccc2NC1=O 408971682 PEKUSVAOGSBFAD-FQEVSTJZSA-N 469.950 4.399 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O 409239108 BXHUPGBMGPFHAN-PDGQHHTCSA-N 496.317 4.249 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409329434 FUONEFVXXGBMJS-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB Cc1c(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)oc2ccc(F)cc12 643557865 YLRXJEQVUZKOMS-NDEPHWFRSA-N 494.563 4.355 0 40 JIAB CCn1nc(C2CC2)cc1C(=O)N1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1 643565622 KKORGHNYLYUATM-UHFFFAOYSA-N 478.637 4.315 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)CCOc3ccc(F)cc3)CC2)COc2ccccc21 643571688 PMLUFOKAOPPEMW-UHFFFAOYSA-N 498.595 4.213 0 40 JIAB Cc1cc(F)cc(CN2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)c1 1549168389 WDSDDTFIQSLRRV-DEOSSOPVSA-N 451.586 4.205 0 40 JIAB COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C]1C 1560406174 LHICLKLXPXAURP-UHFFFAOYSA-N 458.901 4.473 0 40 JIAB Cc1cccn(Cc2c(F)cccc2NC(=O)N2CCN(c3cccc(F)c3)C[C@H]2C)c1=O 1662489400 OKDARQMFFQHSOS-GOSISDBHSA-N 452.505 4.226 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)cc1 900118 UFDBLCLKOTZUKW-UHFFFAOYSA-N 476.558 4.455 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 926287 FZENQOWKUORZSP-UHFFFAOYSA-N 458.566 4.149 0 40 JIAB COc1cccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 1106077 QXCCWVXAMHONGA-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc3c(n2)[nH]c2ccc(C(C)C)cc23)cc1OC 1331158 LYIGGIHRKQZZGV-UHFFFAOYSA-N 465.579 4.098 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2cc3oc(=O)cc(C)c3cc2Cl)cc1 2152115 GLISXEVAJKDEOP-IBGZPJMESA-N 477.966 4.362 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H](C)CCc3ccccc3)cc2)cc1 2641392 HLQQYSACUPAZJI-NRFANRHFSA-N 466.603 4.336 0 40 JIAB O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1ccccc1Cl)c1ccncc1 2747262 JYBLWNCFHGQZGF-SFHVURJKSA-N 457.715 4.409 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnc3ccccn13)CC2 3298430 HOLMGLZAJYZGDP-XMMPIXPASA-N 460.559 4.013 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(CS[C@H](C)c3nc4ccccc4c(=O)[nH]3)nnc12 3355921 FPBPJAVPYSSAOI-MRXNPFEDSA-N 474.590 4.321 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c2cc1C(C)C 3518384 PTTXPNXIOOULCV-UHFFFAOYSA-N 477.966 4.486 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(Cl)cc3Br)sc2c1 3549775 OMMMLENCELNHRC-UHFFFAOYSA-N 475.773 4.133 0 40 JIAB COc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1 6136693 FYICWXFYYYVXFH-UHFFFAOYSA-N 451.548 4.407 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCCC3)cc21 8596784 FEWRFZVPHPODOD-UHFFFAOYSA-N 458.555 4.382 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c(=O)c12 8723922 XYTVXESSYGLVNX-GXTWGEPZSA-N 473.620 4.407 0 40 JIAB CCOC(=O)N[C@@H]1Cc2ccccc2[C@H]1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 8762178 RVIREDORLMXCKF-RTBURBONSA-N 468.907 4.288 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)N1CCC(O)(CSc2ccc(Br)cc2)CC1 8782135 AFDFEQLUPAHLOR-UHFFFAOYSA-N 476.845 4.410 0 40 JIAB Cc1cc(C)c(NC(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c(Cl)c1 8824800 GAYQERCRVNEQBM-LJQANCHMSA-N 487.405 4.095 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8839838 QAJCBLVXZMVNLX-QFIPXVFZSA-N 464.522 4.161 0 40 JIAB Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(C)c3)c(N)n2)c(Cl)c1 9152136 VTWIBKYIBHODNA-UHFFFAOYSA-N 477.011 4.201 0 40 JIAB C[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1ccc(N2CCOCC2)cc1 9208696 UBQCVPFPCHJHEM-OAHLLOKOSA-N 473.599 4.245 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9238976 JDNRXPSJGKYDQI-OALUTQOASA-N 488.411 4.454 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)cc1 9292343 MXXPUJAGPGEIGE-QHAWAJNXSA-N 466.852 4.228 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(CCc3ccccc3)C(=S)N2CCc2ccccc2)cc1 9428554 YXTWZPQEKYNJAW-RUZDIDTESA-N 487.625 4.307 0 40 JIAB Cc1ccc2[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)nc2c1 9439893 JINKYBSHAGPGPK-UHFFFAOYSA-N 466.588 4.427 0 40 JIAB CCOCCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccc(Cl)cc1 9442525 XYAOEPVPBYLRMT-UHFFFAOYSA-N 485.997 4.103 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3c4c(sc32)CCC4)cc1 9447699 RVYPYHTWDXPRQD-UHFFFAOYSA-N 481.961 4.003 0 40 JIAB CC(C)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c2cnn(C(C)C)c2n1 9463504 BQOXKIFVBOGMMZ-UHFFFAOYSA-N 455.584 4.172 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@H]2C)c1 9467774 DZWYSQJWUJOQFS-OAHLLOKOSA-N 466.987 4.481 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)CCCN1C(=O)c2ccccc2C1=O 9588666 AXKJFCDBJOTMQV-UHFFFAOYSA-N 466.925 4.203 0 40 JIAB CN(CC(=O)Nc1ccccc1-c1nc2ccccc2s1)S(=O)(=O)c1ccc(F)cc1 9595396 JRTKKRLVZIAIOC-UHFFFAOYSA-N 455.536 4.362 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1 9632334 HXVBTCPGMVXMHB-UHFFFAOYSA-N 458.580 4.170 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2)cc1 9883415 RKGGKTDXFQOHTB-UHFFFAOYSA-N 474.546 4.044 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccc(F)c2)c1 9907959 AJPNKBYZVLBXQJ-UHFFFAOYSA-N 475.520 4.217 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(-c4cccs4)nc3C)CC2)cc1 9954147 XFKURFVSJNYSOT-UHFFFAOYSA-N 461.634 4.025 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)Cc2c(F)cccc2Cl)cc1 9987918 ITBUNGMXWFLRMQ-UHFFFAOYSA-N 470.884 4.464 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(S[C@@H](C)C(=O)N3CCC(C)CC3)nc2c1 10346251 KUZQDPNQDPKBHV-IBGZPJMESA-N 493.629 4.165 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C[C@H](C)O1 11024923 WSWUAWRHIHEGTP-ROUUACIJSA-N 490.585 4.280 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1 12140082 BMWSESKNJMHCMJ-OAHLLOKOSA-N 485.587 4.354 0 40 JIAB O=C(Nc1ccc2nc[nH]c(=O)c2c1)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 12375612 KZIHUKAWSNGVAL-UHFFFAOYSA-N 456.889 4.401 0 40 JIAB O=C(N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccccc2)C1=O)c1ccc(F)cc1 12376276 FWGNKSYGGLJGHP-XMMPIXPASA-N 469.438 4.346 0 40 JIAB O=C(COc1ccccc1F)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O 12495992 VYEFMXBVYMEUMI-UHFFFAOYSA-N 450.875 4.003 0 40 JIAB CCc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 12539749 AVRLUTPZJKOXHC-UHFFFAOYSA-N 458.562 4.389 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1NC(C)=O 12557149 WOWAPDXDIAMKNB-UHFFFAOYSA-N 467.263 4.236 0 40 JIAB Cc1c(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)sc2ccccc12 12694725 WUKVQUQSJHXBCN-UHFFFAOYSA-N 486.644 4.150 0 40 JIAB COC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)sc2c1CCCC2 12771737 LRDZYVUFOFCDAW-UHFFFAOYSA-N 484.405 4.229 0 40 JIAB CCn1c(Sc2nc(CN3CCC(C)CC3)nc3sc4c(c23)CCC4)nnc1N1CCOCC1 12786420 KINQHGOWOQDCBO-UHFFFAOYSA-N 499.710 4.011 0 40 JIAB CCN(CC)CCCNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1 12878255 DSVOTKNVQKJCCG-UHFFFAOYSA-N 452.093 4.192 0 40 JIAB COc1cccc([C@@H](CNS(=O)(=O)c2cccc(C(C)=O)c2)c2c[nH]c3ccccc23)c1OC 13069401 LDIWOOTZKZLYKU-HSZRJFAPSA-N 478.570 4.498 0 40 JIAB Cc1c(Nc2ccc(CNC[C@H]3CN(Cc4ccccc4)CCO3)cc2)c(=O)n(-c2ccccc2)n1C 13112539 CNNWRKHQHRQYGY-NDEPHWFRSA-N 497.643 4.219 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(OCC)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500734 UTGPDNXZJGEGMO-JTHBVZDNSA-N 482.629 4.191 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)cc1OC 13567371 SGJXJPLKCLUZLX-HNNXBMFYSA-N 457.939 4.207 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(N)s2)[C@H]1c1ccc(OC)cc1 14608100 WBSBHJRVMLLINC-IBGZPJMESA-N 466.592 4.347 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1 15597072 PLFLUXTTZUBZPI-AREMUKBSSA-N 482.646 4.338 0 40 JIAB COCCOC(=O)c1sc2nc(/C(Cl)=C/c3ccc4c(c3)OCCO4)nc(O)c2c1C 16387315 CNCSAKWZKCOCEK-LCYFTJDESA-N 462.911 4.017 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 19931122 UXHPCOJFGIKRIL-WZONZLPQSA-N 454.617 4.176 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19934133 BIUISCBCMVPGJA-LJQANCHMSA-N 468.575 4.085 0 40 JIAB Cc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(C)c1 19934747 KGNXWKJHLFAXLZ-SFHVURJKSA-N 493.467 4.485 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20489433 URNIKBLCQMXZDK-QFIPXVFZSA-N 456.539 4.297 0 40 JIAB CCc1ccc(NC(=O)Cc2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)cc1 20673188 GUGUFMOWYZPGRI-UHFFFAOYSA-N 455.605 4.266 0 40 JIAB Cc1cnc2c(S(=O)(=O)N3CCC(C(=O)N(Cc4ccccc4F)C4CC4)CC3)cccc2c1 23755414 MOLDDMNMMNVSHP-UHFFFAOYSA-N 481.593 4.274 0 40 JIAB O=C(CN1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21)Nc1ccc(Cl)cc1Cl 24510063 NWGAFNMMVALWRZ-UHFFFAOYSA-N 468.406 4.169 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1C(=O)N1CCCC1 26114603 QPQPKDDSTCHEEE-UHFFFAOYSA-N 455.399 4.208 0 40 JIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1S(=O)(=O)Nc1ccccc1F 30605859 HOKPNWCDVPDTDG-UHFFFAOYSA-N 485.537 4.019 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3Cl)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 32640515 IFBMXPOEWRNTTK-SJLPKXTDSA-N 487.430 4.286 0 40 JIAB COc1ccccc1[C@@H](NC(=O)CCC(=O)c1ccc(Br)cc1)c1nccn1C 32842368 NNSHVAYCQDGOML-OAQYLSRUSA-N 456.340 4.060 0 40 JIAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 33019312 GLKGXHHESGCNKZ-HSZRJFAPSA-N 477.630 4.065 0 40 JIAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1 33655301 JZARVCVXNHLFJE-OUKQBFOZSA-N 467.982 4.178 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ccccc2Cl)cc1C 33767456 YIQJNCKBGGXEDY-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB O=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)NC1CCCCC1 35456537 LLGRNQUURWXWOR-UHFFFAOYSA-N 474.580 4.057 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccc(Br)cc1 36631389 IDYISYVZSGNYGU-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 36858818 YREZSDQUVMSSQK-INIZCTEOSA-N 471.542 4.332 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OCCSc2ccccc2)cc1 38772346 BWVVVDAMBVGKHU-UHFFFAOYSA-N 498.626 4.131 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCc5ccccc54)cc3)cc2)n1 44839255 HETNKRDOOVVIKJ-UHFFFAOYSA-N 499.596 4.401 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421158 GJLIUAMCSBPXMD-SFHVURJKSA-N 462.550 4.324 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)ccc1NC(=O)Cc1[nH]c(C(C)=O)c(C)c1C(=O)OC 58154590 FIJJLDSAPWOWCP-UHFFFAOYSA-N 462.502 4.337 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1)c1ccccc1F 58178757 GHSWBBDQWLVRSP-UHFFFAOYSA-N 463.484 4.205 0 40 JIAB CCN(C(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C)S(=O)(=O)c1ccc(C)cc1 58179517 RSISEFNRLQYONH-UHFFFAOYSA-N 451.470 4.359 0 40 JIAB COc1ccccc1N(CN1C(=O)c2ccccc2C1=O)C(=O)c1ccc(Br)cc1 59502213 MSNGULFHWNUNIY-UHFFFAOYSA-N 465.303 4.358 0 40 JIAB COCC1CCN(c2c(S(=O)(=O)c3cc(F)cc(F)c3)cnc3cc(F)ccc23)CC1 71775300 XDJHEFGRXJTEOC-UHFFFAOYSA-N 450.482 4.348 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cc4ccccc4o3)cc2)C1 89920267 AGJPICVRJZUGCY-IAGOWNOFSA-N 455.532 4.139 0 40 JIAB C[C@H](C(=O)Nc1cc(F)ccc1F)N1CCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)CC1 95364942 ISQJPAGNHKAZDK-CQSZACIVSA-N 486.523 4.024 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1 95479434 XQAJDNZPJDELPV-XNEZKDSMSA-N 495.623 4.463 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 96297832 DKVYRRTUBAJEII-BDTNDASRSA-N 450.878 4.105 0 40 JIAB O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 102636583 VSABKAXCBNLEDX-RTBURBONSA-N 473.451 4.071 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102762063 RCRXMLUHTZJIIZ-GIFXNVAJSA-N 474.513 4.072 0 40 JIAB CC[C@H](NC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 107324324 SMHWWVLHDQNFLY-ICSGCJEQSA-N 464.404 4.153 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1OC 108134202 ZBNWFHJUXNGGBU-CXUHLZMHSA-N 496.335 4.473 0 40 JIAB O=C(CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1cc(Cl)ccc1Cl 113480318 GEBYJOJSPSNSIS-CHWSQXEVSA-N 468.431 4.231 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccc(F)cc2)cc1OC 113936067 ODBPUQGAXKMUGI-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3C[C@H]2C)cc1)c1ccccc1 222641953 RMWSAFQKGNOUSQ-RTBURBONSA-N 450.560 4.083 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br 223092559 IILVNCDSBPKZKJ-SFHVURJKSA-N 467.791 4.343 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n1C1CCCCC1 223137207 SWIYHWQCAFIHTM-DQEYMECFSA-N 467.683 4.310 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc3c(c2)CCC3)cc1C(=O)N1CCC(C)CC1 223200180 AAADBDYDAOHGEI-SFHVURJKSA-N 456.608 4.096 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCN(C)c3ccccc3)cc2)S(C)(=O)=O)c1 223237085 GZQCGFDDSHPXOA-UHFFFAOYSA-N 465.619 4.136 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1 223505600 LMOZYPSMGOQZQI-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2cccc3ccccc23)S(=O)(=O)c2ccccc2)c1 223513056 SKMHMQFMBNUMBT-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccc(CN2CCCCC2)cc1 224523007 MSASSUCVUITXNR-UHFFFAOYSA-N 499.677 4.032 0 40 JIAB CC1CCN(c2cc(N3CCC(C)CC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014805 QGSGZMXXKLKYFB-UHFFFAOYSA-N 496.681 4.207 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccco3)C[C@H]3CCCO3)c(O)nc12 253501321 QVZRUPJSPOMTTR-OFNKIYASSA-N 476.581 4.354 0 40 JIAB Cc1cccc(C2(C(=O)N3CCC[C@]4(C[C@@H](Oc5cccc(F)c5)CO4)C3)CCOCC2)c1 257209781 BRWBBZHJGKNTCD-RSXGOPAZSA-N 453.554 4.411 0 40 JIAB CN1CCN(C(=O)c2cccc(Nc3ncccn3)c2)C[C@@H](Cc2cccc3cccnc23)C1 257235335 GXJFUZGSBJILBZ-FQEVSTJZSA-N 452.562 4.015 0 40 JIAB CN(c1ccccc1)c1ccc(C[C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)nn1 257275497 NPQSPIHGPZRYIX-FQEVSTJZSA-N 465.561 4.191 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2c3ccccc3C[C@H]2C)cc1 260805403 CJRIRMPIMDJLAJ-VZMLSGIISA-N 475.614 4.485 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260926472 IWOBODATJUGMME-JTSKRJEESA-N 474.623 4.005 0 40 JIAB COc1ccc(OC)c(CNC(=O)c2nc([C@H]3CCCN3C(=O)c3ccccc3)n3ccccc23)c1 306142757 XINZZELKKRBKQA-HSZRJFAPSA-N 484.556 4.259 0 40 JIAB Cc1ccccc1NC(=O)c1cc2cc(Br)ccc2n1NC(=O)C(=O)NC1CCCCC1 408576259 GBOIRNMVHWYDSN-UHFFFAOYSA-N 497.393 4.484 0 40 JIAB O=C(CSc1n[nH]c(-c2ccccn2)n1)Nc1cc(Br)ccc1Br 408583139 RUSLGMZAYXJQAS-UHFFFAOYSA-N 469.162 4.123 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C(=O)OC(C)C)cc3)C(=O)[C@@H]12 408623661 RLCIGJGYYUBHJG-YCJWUMIHSA-N 479.532 4.392 0 40 JIAB COc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CC=C(C)C[C@@H]3C2=O)cc1 408645176 HQBOWYHGEJCDHG-SSKFGXFMSA-N 480.948 4.319 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408673378 WRSNBRVXXSMHIN-DVWYVKNESA-N 486.568 4.272 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@H]1c1cc(OC)ccc1OC 408878622 ADELIRLUPUELIY-NRFANRHFSA-N 470.547 4.173 0 40 JIAB CCCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1 408979375 CDNCKYNNDXGITQ-FQWPPLDYSA-N 497.016 4.241 0 40 JIAB COc1cccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)c1 409062651 YJCWNOZUPLULCP-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2ccc(Cl)cc2Cl)c(=S)n1C 409158182 XUEYLDWUWZEUKF-UHFFFAOYSA-N 464.378 4.135 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(Br)c1O 409171125 ZEPSFTVNCQIHML-CXUHLZMHSA-N 491.363 4.455 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(Cc3ccccc3)CC2)cc1)c1ccccc1 409229649 SIQMYGQROCWQGJ-QHCPKHFHSA-N 491.657 4.003 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1C 409339723 LFTIEWWUXHNPQQ-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 409382261 QNHBTZNJAYGXCR-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc(Br)ccc1O 409411877 MRWQXXXWDHZOFJ-UHFFFAOYSA-N 451.321 4.303 0 40 JIAB COc1ccc(NC(=O)N2CC[C@@](C)(O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2cccs2)cc1 604383101 IVXGIIXCBODVEA-WRALFONMSA-N 465.575 4.285 0 40 JIAB biogenic,in-vitro Cc1cnc(Nc2cccc([C@H](C(=O)N(C)C)C3CCN(C(=O)OC(C)(C)C)CC3)n2)s1 2037835042 SUGAPDRKIFLSBR-LJQANCHMSA-N 459.616 4.409 0 40 JIAB COc1ccc(CN2CCC[C@@]23CCCCN(C(C)=O)CCOc2cccc(c2)C(=O)N(C)C3)cc1 2037988873 MGFIPPSFKFSUHV-GDLZYMKVSA-N 493.648 4.213 0 40 JIAB CCOc1ccc(CC(=O)OCC(=O)Nc2ccc(I)cc2C)cc1OCC 646915 LFHSUZWYCIQECX-UHFFFAOYSA-N 497.329 4.121 0 40 JIAB COC(=O)c1ccc([C@@H]2[C@@H](Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 1444323 NJTVDSRJSONYRA-CLJLJLNGSA-N 491.540 4.073 0 40 JIAB COc1ccc(N2C(=O)c3cc(OC)c(OC)cc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]23)cc1 2151087 RHRQYOVPLUNHMP-XMMPIXPASA-N 476.485 4.049 0 40 JIAB biogenic O=C(OCCOc1ccc(Br)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1 2634366 QGUMTMXHTOSYQP-UHFFFAOYSA-N 490.375 4.163 0 40 JIAB COc1cc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc(OC)c1 2688526 VTRCQNJJWQDVPY-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O 3492524 GDSJEOSNGDYRKI-ROUUACIJSA-N 451.592 4.299 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)C1 6088404 WFPOYLXDQPKBTI-KBPBESRZSA-N 477.435 4.461 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)N[C@@H](C)c1ccccc1 6193013 AFMRSFXXTXNQBW-IBGZPJMESA-N 494.661 4.426 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)sc2c1CCCC2 6474644 GCCFEPAEPYSRND-UHFFFAOYSA-N 490.614 4.099 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@H](c3cccs3)C2)c1 8684034 KAOAXFYRSNWRTB-FQEVSTJZSA-N 493.607 4.189 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c(C)n1[C@@H](C)c1ccccc1 8727526 CMGBUYQFDVRKCA-MYUZEXMDSA-N 457.530 4.127 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c(C)n1C[C@@H]1CCCO1 8751290 WLWGDZVMYQARDF-VQTJNVASSA-N 481.618 4.148 0 40 JIAB O=C(O)c1ccc(S(=O)(=O)N(C(=O)c2ccco2)c2cc3sc(=O)oc3c3ccccc23)cc1 8870281 QZKICJBPSGWSMS-UHFFFAOYSA-N 495.490 4.335 0 40 JIAB Cc1cccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2N2CCOCC2)c1 8894015 XFZBCTAUNYPAEC-UHFFFAOYSA-N 451.596 4.141 0 40 JIAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2Cl)s1 8912373 HISGUOZHPDLSJZ-UHFFFAOYSA-N 477.416 4.298 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 8940166 CZDRCNISTUCIGG-UHFFFAOYSA-N 452.558 4.089 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1nc(-c2ccccc2)oc1C 9120545 WBYQLSIIELQNCO-UHFFFAOYSA-N 455.536 4.086 0 40 JIAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)cc1 9126934 KBSFLXSPVBWCOO-FQEVSTJZSA-N 455.561 4.120 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 9290895 FWMDFZRFSMXGRH-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9378348 IBWSHEYSPUREBQ-INIZCTEOSA-N 497.646 4.321 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3CCC(C(=O)Nc4ccccc4O)CC3)[C@@H](c3ccco3)C2)cc1 9503981 NUUMCYMLXUHYCA-XMMPIXPASA-N 486.572 4.322 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl 9549389 PAUFYFKTMQZKAB-UHFFFAOYSA-N 489.956 4.369 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)ccc1F 9569517 VUVXYDQTJOHFGF-UHFFFAOYSA-N 478.542 4.216 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCc2sccc2[C@H]1c1ccccc1 9607992 WBNUHZJCAWRPCV-HSZRJFAPSA-N 452.601 4.321 0 40 JIAB CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccc(F)cc3)c2=O)CC1 9725931 YEAGPMXASULBHG-UHFFFAOYSA-N 471.598 4.135 0 40 JIAB CC[C@@H](C)c1ccc(C(=O)COC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1 9885035 LKNDSIIGJYQPJZ-OAHLLOKOSA-N 489.498 4.299 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)C1=O 10032364 XLIISKDBFPCMDW-SHQCIBLASA-N 491.975 4.107 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCSCc2ccccc2F)cc1)c1ccccc1 10281233 BRGMVMURPWAYIH-UHFFFAOYSA-N 472.607 4.455 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1 10293644 JVYYGPHOQPMQAU-UHFFFAOYSA-N 467.747 4.064 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)NCCCN1CCC(C)CC1)S(=O)(=O)c1ccccc1 10540402 CZZGRGMXHIPPPG-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3c(CC(C)C)csc32)c1 12389990 UWNQCHSRXZDQJC-UHFFFAOYSA-N 477.586 4.119 0 40 JIAB CCN(CC)c1ccc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2CCOC)cc1 12595867 XFDDUUWDRWCJPW-UHFFFAOYSA-N 474.652 4.298 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc([C@H]4COc5ccccc5O4)o3)on2)cc1 12600836 ZEMSFQYXJCJKCJ-GOSISDBHSA-N 450.476 4.276 0 40 JIAB C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)NCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 12660648 JDITZWADFKGZGB-PJEKIIHKSA-N 484.637 4.057 0 40 JIAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)NCC1CCCCC1 12681699 CHSVNSDSBRUOEV-CQSZACIVSA-N 485.027 4.444 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 12751137 YAMKZKZAWGDLJI-UHFFFAOYSA-N 467.418 4.199 0 40 JIAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)ccc2c1 12981574 DKLRADKJHNHRLK-UHFFFAOYSA-N 470.566 4.047 0 40 JIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@H](C)Oc2ccc(F)cc2)o1 13023658 LZQRBGYBMLSZAL-MAUKXSAKSA-N 473.526 4.129 0 40 JIAB COc1ccc(CCNc2nc(C3CC3)nc3c2nnn3Cc2ccccc2Cl)cc1OC 13086634 FULYBNQFLJWMEG-UHFFFAOYSA-N 464.957 4.472 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C4CC4)n3C)cc2)cc1 13109771 HENRUGMQAZZTGV-UHFFFAOYSA-N 451.552 4.074 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507797 NQQIMPGQERZPSP-VWLOTQADSA-N 477.536 4.372 0 40 JIAB O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCc1ccc(Cl)cc1Cl 13730191 WMRSGWFAUQIDFT-UHFFFAOYSA-N 460.361 4.167 0 40 JIAB Cc1cccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 14273597 FISXJVLMPJTDDO-UHFFFAOYSA-N 453.926 4.221 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N=c3[nH]c4ccccc4[nH]3)[C@H]2c2ccccc2OC)cc1 16019830 RFJYLEROYBHWNG-CJFMBICVSA-N 470.529 4.125 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930164 PPOULAJUYPWRLD-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1Cl 20005941 LBXFDBBBBSJWMF-OAQYLSRUSA-N 465.015 4.077 0 40 JIAB CSc1nc(N2CCN(CCO)CC2)c2sc3nc(-c4ccccc4)c4c(c3c2n1)CCC4 20395000 XZKZBJOLRVCKNY-UHFFFAOYSA-N 477.659 4.231 0 40 JIAB Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c3cc12 20592324 YAVUWNXWPKRDGN-UHFFFAOYSA-N 473.573 4.179 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)c1 21657134 PMZLBWMOWRWSJP-UHFFFAOYSA-N 493.633 4.331 0 40 JIAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)Nc1cc(F)ccc1F 21942650 OBVCZCGIEVMFSY-UHFFFAOYSA-N 479.867 4.153 0 40 JIAB C[C@@H]1CCCN(Cc2csc(NC(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)n2)C1 24886967 CIFAPARLKQFXKK-MRXNPFEDSA-N 459.593 4.194 0 40 JIAB COc1ccc(NC(=O)[C@@H](OC(=O)[C@H]2CCCN(C(=O)c3ccco3)C2)c2ccccc2)cc1 25785042 RDZBSTYOUYYOQL-CVDCTZTESA-N 462.502 4.064 0 40 JIAB COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 26120174 QGDIIGAMDCNIRH-UHFFFAOYSA-N 476.620 4.321 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1C 32623897 YAZCQYFCFMUQKR-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1cccs1)N(C)C 32970891 RBJXPZIEQISQNG-DLBZAZTESA-N 474.479 4.326 0 40 JIAB Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1nnc(C(=O)NCc2ccc(Cl)cc2)c1N 33291606 ZYMAPFRKHCDJLI-UHFFFAOYSA-N 480.956 4.243 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1O 33770132 UFCJQKGIEGJZED-FRKPEAEDSA-N 482.308 4.170 0 40 JIAB CC1=C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442745 WPPBFNWLGIJMMV-VABKMULXSA-N 475.641 4.084 0 40 JIAB biogenic,in-vitro COc1ccc([C@H]2[C@@H](C(=O)Nc3nnc(C(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40283144 AOVSZTMCTTVZAV-PMACEKPBSA-N 466.563 4.228 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)NCCSCc2c(F)cccc2Cl)cc1Cl 44900503 YSWXKKCVECCCOO-UHFFFAOYSA-N 451.372 4.167 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccccc4)c3)cc2)cc1OC 49422246 NIVNLIAABDEWJH-UHFFFAOYSA-N 470.529 4.382 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1cccc(F)c1 59557244 YPUFWXXEAWVXGC-UHFFFAOYSA-N 466.557 4.414 0 40 JIAB COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335897 OKNQOOPPCSGZIZ-HNNXBMFYSA-N 476.453 4.340 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1C 101189704 LYDGJRJPRLBIMM-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 216488434 XPONIFORDNNOSH-LBPRGKRZSA-N 494.919 4.019 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)OCCO2 222682202 AYKYVBIKUUSHPE-HNNXBMFYSA-N 472.950 4.403 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 222727000 JPPCZPWJKISOPN-UGSOOPFHSA-N 487.405 4.187 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223643246 FVMVQZVWFHCVCM-NHCUHLMSSA-N 463.588 4.018 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224203347 JMCIDAVYLLEPSA-QGZVFWFLSA-N 485.433 4.039 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1 224586895 GKVLZRMHCUHJIG-OAQYLSRUSA-N 450.576 4.284 0 40 JIAB C[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225231767 CCIGVCVXFCWOAD-VIFPVBQESA-N 456.820 4.430 0 40 JIAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c1 225910844 KDWREDNERPERHX-OAHLLOKOSA-N 470.422 4.061 0 40 JIAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@@H]2c2cncc(-c3nc(C)c[nH]3)n2)ccn1 257276109 NSKFHHWGYMABGD-HSZRJFAPSA-N 454.534 4.147 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COc3ncnc4ccccc34)C2)o1 257303743 SIMVVIMSMIRYTA-IBGZPJMESA-N 458.518 4.002 0 40 JIAB Cc1cccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCC2)c1 260773045 ICCDTTXMCDYPKQ-JOCHJYFZSA-N 499.677 4.017 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1 408580071 PVGVHNFXJKPUKF-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408662005 PDMDDTDIROTPQZ-FGZHOGPDSA-N 460.530 4.063 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)c1 409123726 HSAKRMCSIGNTEQ-CQSZACIVSA-N 488.411 4.108 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 409266354 YFBINAVIHKUDPS-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NCc2ccccc2)n1C 409354555 HQJWHIOVIFPUEY-HXUWFJFHSA-N 472.014 4.004 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)c1cc(S(C)(=O)=O)ccc1C)CC2 630010217 ZODHTZSGJNGSBB-VWLOTQADSA-N 465.571 4.204 0 40 JIAB Cc1cc(CN2CCC3(CC2)[C@@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)ccc1F 1549167304 NJOQHGUHJKQZCL-XMMPIXPASA-N 451.586 4.205 0 40 JIAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CCc3ccc(F)cc3)CC(=O)O)CC[C@@H]2O)c1 2037854303 KLTJVAKUWWVEBQ-YNJKOYDBSA-N 470.585 4.437 0 40 JIAB COC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccccc2OC)c1C 778401 UYYYZBYHMCGQTE-UHFFFAOYSA-N 468.531 4.294 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N(Cc1ccco1)C[C@H]1CCCO1 782195 YVKTZLKMGFCGQN-ZJSXRUAMSA-N 490.608 4.332 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2cccc(C)c2)c1C 871975 GRJXDAWXCRVUSS-UHFFFAOYSA-N 452.488 4.385 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C3CCCC3)cc2c1 927972 SABZGOYMDJVUME-UHFFFAOYSA-N 488.592 4.239 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1cccc(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1 959983 KNKRWUVXHCWGLK-UHFFFAOYSA-N 489.915 4.157 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccc(C)o2)cc1 1339162 SPBZXTPORIDSRZ-HHHXNRCGSA-N 497.555 4.321 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3nc4ccccc4s3)c2)cc1 2632337 BECAKFFMUNMJRK-UHFFFAOYSA-N 468.556 4.487 0 40 JIAB O=C(CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ncn(Cc2c(F)cccc2Cl)n1 2731233 DCEWGUDAEMNNEZ-UHFFFAOYSA-N 472.929 4.075 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nncn1-c1ccccc1)c1ccccc1 3340221 HNWBKASOIQNWQO-GOSISDBHSA-N 457.559 4.489 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2cc(OC)c(OC)cc2NC(=O)c2ccco2)cc1Cl 3369979 SGOAOZVZWJFICF-UHFFFAOYSA-N 488.880 4.007 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]23)cc1 8433169 MGGJRQLYRZQVQO-CHSSDKTLSA-N 472.534 4.040 0 40 JIAB Cc1cc(C)n(CCCNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)n1 9126977 SHRXIYUTKFRMKF-UHFFFAOYSA-N 452.609 4.108 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(Cl)s3)ccc2OC)cc1 9127991 ZQPWQNOOZBJBOR-UHFFFAOYSA-N 452.941 4.472 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2F)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9207247 QLYQGJMNISZVEF-INIZCTEOSA-N 467.570 4.375 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1 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CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2ccco2)cc1 9934236 NMCMXWDUAWPNBT-QFIPXVFZSA-N 475.501 4.131 0 40 JIAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccs2)cc(OC)c1 9934253 KEZRVXMCDBEPLL-NRFANRHFSA-N 483.521 4.271 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccc(Cl)cc2)c1 9972868 TVCUMBKBFTVASD-VXKWHMMOSA-N 495.915 4.431 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1 9988374 OANQMODCJPEYJY-UHFFFAOYSA-N 486.421 4.113 0 40 JIAB O=C(NCc1ccccn1)c1ccc(Cn2c(=S)[nH]c3ccc(Br)cc3c2=O)cc1 10274458 KGOKQSCMUNSNRE-UHFFFAOYSA-N 481.375 4.195 0 40 JIAB COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2ccc(C)cc2)cc1Cl 10449126 VCSOBWZISYWPKI-UHFFFAOYSA-N 470.978 4.442 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10456703 GKJHBCHOKHICOR-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 11073056 LKZSWISKKBKFOP-RUZDIDTESA-N 465.619 4.485 0 40 JIAB O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11650885 ZLNGSKLUKBDIAY-INIZCTEOSA-N 461.740 4.033 0 40 JIAB COc1cccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)c1 12533804 LEWKBXJRLWOHAB-UHFFFAOYSA-N 471.623 4.041 0 40 JIAB CNC(=O)[C@@H]1Cc2ccccc2CN1Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S 12562478 ORMDQCSPRYTWTF-QHCPKHFHSA-N 491.567 4.479 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)sc2c1CCC2 12707339 BICGNYHPODIRNQ-UHFFFAOYSA-N 482.631 4.282 0 40 JIAB C[C@@H](NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1Br 12738303 WEFSGYIGGDYHHY-MRXNPFEDSA-N 480.428 4.184 0 40 JIAB O=C(CCC(=O)c1ccc2c(c1)OCCCO2)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 12762337 IYGVHHZFUCQEPD-UHFFFAOYSA-N 486.590 4.014 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl 12764697 ULPFDBBTKZPTCX-UHFFFAOYSA-N 475.979 4.390 0 40 JIAB C[C@H](Sc1nnc(CN2CCCC2=O)n1-c1ccccn1)C(=O)Nc1cc(Cl)ccc1Cl 12784428 HREFPJMLLSCGMW-ZDUSSCGKSA-N 491.404 4.211 0 40 JIAB COc1ccc([C@H](C)NS(=O)(=O)c2cc(Br)ccc2Br)cc1F 12869440 FPAOXOQGKRPXJU-VIFPVBQESA-N 467.154 4.399 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)NCC3(N(C)C)CCCCC3)CC2)c2ccccc12 12914577 PTRFSRKUMPNDMV-UHFFFAOYSA-N 451.611 4.081 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccco2)cc1 13031347 VMHRCVOAXIUURX-AREMUKBSSA-N 473.577 4.265 0 40 JIAB O=C(COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)NC(=O)NCc1ccco1 13147761 ZVWNMZQKRFYDBE-UHFFFAOYSA-N 463.877 4.331 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)s1 13502582 PDSJNXVTMSPCAZ-SNVBAGLBSA-N 485.664 4.486 0 40 JIAB O=C(C1c2ccccc2Oc2ccccc21)N1CCN(c2ccc(-c3ccc4c(c3)OCO4)nn2)CC1 13659038 QYXKABWIFCTDNO-UHFFFAOYSA-N 492.535 4.459 0 40 JIAB CSc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741654 HYUGHZAWOQSUTF-DEOSSOPVSA-N 478.614 4.399 0 40 JIAB COc1ccccc1CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 17845806 BDRBAJULORWOTO-UHFFFAOYSA-N 462.930 4.261 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)N4CCCN4[C@]3(c3ccccc3)C2=O)cc1 19171235 ZGUXVWXGNUPKJY-VBOOUTDYSA-N 453.542 4.148 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)c(F)c1F 20021997 SRIIKZQCTNBXNO-UHFFFAOYSA-N 476.476 4.181 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 20451849 SQXYYOHUHVBSFR-HSZRJFAPSA-N 456.539 4.297 0 40 JIAB COc1cc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc(OC)c1OC 21148640 IXQJBPJTDIEBKL-VWLOTQADSA-N 495.576 4.477 0 40 JIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(C(=O)NC4CC4)cc3)nc2n1 22193056 OLAZFEQLURJYEJ-UHFFFAOYSA-N 472.574 4.178 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1C 22268684 OBYHBMRHFYUIHS-QFIPXVFZSA-N 474.529 4.200 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 22430110 DZZNOBHKZOVPLT-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22431598 BMXQFIUVEJCJKV-GOSISDBHSA-N 456.539 4.215 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CCn1c(=O)oc2ccccc21 23742784 VBJGHGLJXKMPES-UHFFFAOYSA-N 452.514 4.496 0 40 JIAB O=C(CN1CCN(c2ccccn2)CC1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 23990163 ZLLKTIFOLKHBOL-UHFFFAOYSA-N 483.494 4.113 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc(N5CCN(C)CC5)cc4C)cc3C2=O)c1 26567467 XSBJFECXEYIKAK-UHFFFAOYSA-N 482.584 4.417 0 40 JIAB Cn1c(NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)cc(=O)n(C)c1=O 26780171 GTXDTLSZNVRUTO-UHFFFAOYSA-N 462.509 4.219 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4cccnc4)cc3c2)cc1OC 28208920 CUYSAKJFMNGSFV-UHFFFAOYSA-N 497.598 4.069 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c12 30569416 KDGGXCVZRLLXED-UHFFFAOYSA-N 455.562 4.053 0 40 JIAB COc1ccccc1-n1cnn(CN2CCN([C@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)c1=S 31784245 HCKQOTOBZICOGV-LJQANCHMSA-N 491.621 4.107 0 40 JIAB COc1ccc2nc(-n3ncc4c3N=C(O)C[C@@]43C(=O)Nc4ccc(Cl)cc43)sc2c1 32094251 JBNGYPMTLQWJDH-NRFANRHFSA-N 451.895 4.374 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)N(C)[C@@]2(c3ccccc3Cl)CCCCC2=O)ccc1O 32170070 JRIRPCDDLUFVIU-CVJKAFSHSA-N 471.937 4.108 0 40 JIAB CCOc1cc(C(=O)N(Cc2ccccc2)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 32731094 NVXQSDHJYIPCHQ-UHFFFAOYSA-N 488.584 4.478 0 40 JIAB CSc1nnc(CCCNC(=O)CCc2ncc(-c3c(F)cccc3F)o2)n1CC(C)C 32879961 KRGVXEDVIKUEAB-UHFFFAOYSA-N 463.554 4.271 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3cc(F)ccc3F)nnc12 33255061 PASJQASDXOCPDM-UHFFFAOYSA-N 463.897 4.117 0 40 JIAB O=C(CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1)N1CCN(c2ccc(F)cc2)CC1 33326002 PTORRZURCSCDHN-OAQYLSRUSA-N 466.582 4.228 0 40 JIAB CC1(C)CC(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)CC(C)(C)N1 33405281 HTYLGRHMTUAINE-UHFFFAOYSA-N 494.455 4.289 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)c4ccccc4C(F)(F)F)s3)cc(=O)n2o1 35429484 KNOYZIPNKHLBII-UHFFFAOYSA-N 467.454 4.011 0 40 JIAB CCc1nc2sc([C@H](c3ccc(Cl)cc3Cl)N3CCC4(CC3)OCCO4)c(O)n2n1 36370456 BJOWPEFADGHBFW-INIZCTEOSA-N 469.394 4.294 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)cccc2c1=O 40146339 VGZRQDUKAMZZPB-HHHXNRCGSA-N 467.481 4.075 0 40 JIAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)C(c4ccccc4)c4ccccc4)nc3s2)cc1 41078158 UGMRNKFYUFKYMA-UHFFFAOYSA-N 482.565 4.275 0 40 JIAB COc1ccc(CNC(=O)CCNC(=O)c2nc(SCc3ccc(F)cc3)ncc2Cl)cc1 41155406 GGHKFAGJAGJRSE-UHFFFAOYSA-N 488.972 4.006 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 44847088 LPPQBNAZWLRLBL-UHFFFAOYSA-N 481.412 4.028 0 40 JIAB CCc1ccc(Nc2nc(N)nc(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1 54147140 GUCRGQGKGHVEGM-UHFFFAOYSA-N 457.504 4.101 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)N1CCN(c2ccc(F)cc2)CC1 57486744 RFPWHQQVQHQWCX-UHFFFAOYSA-N 465.916 4.346 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=N1 58872124 STOKLMBFGFOUSC-ZDQFFALBSA-N 490.625 4.408 0 40 JIAB CCCCc1ccc(NC(=O)[C@@H](NC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)[C@H](C)CC)cc1 59485725 DDUCALYSAOIHKI-MRESPNAKSA-N 478.637 4.373 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3F)n(Cc3ccc(C)cc3)c(=O)c21 64817135 GXPBPEQAHFFEOG-UHFFFAOYSA-N 465.554 4.148 0 40 JIAB Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@@H]4CCCC[C@H]4OCc4ccccc4)c3)cc21 95945776 HRPPVPLCXCFENS-ISKFKSNPSA-N 456.546 4.186 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@H](c2cc3cccc4c3n(c2=O)CC4)S1 96116946 WOFHKDCQIHBCFI-JXFKEZNVSA-N 450.564 4.064 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1ccccc1OCc1ccc(F)cc1 97674647 PKGFMWPBXJUMQE-HYARGMPZSA-N 477.517 4.266 0 40 JIAB CC[C@@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Oc2ccccc2)cc1 139110046 IMHHRTJWRCLGBM-WIYYLYMNSA-N 487.560 4.396 0 40 JIAB COc1ccccc1/C=C(\C(=O)Nc1ccccc1)C(=O)N1CCN(c2ccc(C(C)=O)cc2)CC1 215732503 SGLLEVGDKSPCCW-LHLOQNFPSA-N 483.568 4.269 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1ccc(OC)c(OC)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114417 IWOBODATJUGMME-VGOFRKELSA-N 474.623 4.005 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1cccc(Cl)c1)S(C)(=O)=O 223616520 YRHIZIWKFJVGPS-JOCHJYFZSA-N 460.983 4.233 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)OCCO2 225042267 HUVGROYPZOLSFO-UHFFFAOYSA-N 482.558 4.435 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225110885 DVFZSWMPITUVQC-PMACEKPBSA-N 457.574 4.440 0 40 JIAB S=C(NCC1(c2ccccc2)CCOCC1)Nc1nc(Cl)cc(Sc2ncccn2)n1 225994766 APLOMXIMBIZOJK-UHFFFAOYSA-N 473.027 4.106 0 40 JIAB COc1ccc(Oc2nccnc2[C@@H]2CCCN(C(=O)C(C)(C)NC(=O)c3ccccc3)C2)cc1 257338559 YXYLMMPITFRECG-HXUWFJFHSA-N 474.561 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@H](C)c2ccccc2)c2ccc(C)cc2)cc1 260793085 JIXCBTCEUVUONY-FQEVSTJZSA-N 452.576 4.119 0 40 JIAB Cn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1cc(Br)ccc1O 408545554 ZUOCHFNDMCVEIG-UHFFFAOYSA-N 469.748 4.040 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3)C(=O)[C@@H]2C1 408640814 JXNRFVDQUYFYLS-AJSBUHFISA-N 472.541 4.108 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)ccc5C)C4)cc3)C(=O)[C@@H]2C1 408640820 JXNRFVDQUYFYLS-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB CC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408670730 XYPPYAYQIAGLQB-UHFFFAOYSA-N 475.339 4.251 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)Nc2ccccc2)c1C 409120640 RMIMOLKAOMULOQ-UHFFFAOYSA-N 452.488 4.467 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2cccc(C)c2)n1CC 409133823 QMOHBBAZTFDABB-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2CC)cc1 409171083 YZQDKIOGWCJJIM-IBGZPJMESA-N 495.649 4.292 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Br)c1O 409232138 NGAZTCWFUPHYCW-LZYBPNLTSA-N 495.326 4.368 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)ccc1Cl 409333968 PYRCCBLQIUVGMQ-UHFFFAOYSA-N 499.294 4.204 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)NCCc1ccccc1 409337444 UDNICMDWSJEBGV-OALUTQOASA-N 479.627 4.427 0 40 JIAB COc1ccc2cc([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C(C)C)c(=O)n(C)c2c1 524730256 BJDUSHNKSQTWJO-VWLOTQADSA-N 496.567 4.283 0 40 JIAB biogenic C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@@H]4CCOc5c(Cl)cccc54)CC3)cc2NC1=O 589766535 VLHRCJQVYNFPJT-IFXJQAMLSA-N 483.952 4.188 0 40 JIAB COCC(=O)N1CCCCCCCCN(C(=O)c2cccc(-c3nc[nH]n3)c2)Cc2ccccc21 643553658 CGEWNLNHJOACJH-UHFFFAOYSA-N 475.593 4.448 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2ccccc2C)Cc2ccccc21 643567260 XCNJKJSSZTVIDF-UHFFFAOYSA-N 470.617 4.220 0 40 JIAB CO[C@]1(COc2cccc(Cl)c2)COCCN(Cc2ccc(OCCn3ccnc3C)cc2)C1 2037928489 ZLHBVKPUAXMUBB-SANMLTNESA-N 486.012 4.220 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(I)cc1C(=O)O 1764029 YZFBJSKJOLGZFP-UHFFFAOYSA-N 466.058 4.314 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1/C=C/c1ccccc1 2070592 CYMQXEJLWJMSSR-AWXDTPSPSA-N 464.974 4.117 0 40 JIAB CCOC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(=O)OC)=NN2c2ccccc2OC)S1 2204449 DMXIPJHZTWEOQI-HSZRJFAPSA-N 485.587 4.394 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2371706 GKLGJCUIFJNONP-OAQYLSRUSA-N 483.586 4.341 0 40 JIAB O=C(c1c(Cl)cccc1Cl)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3131346 SZQUHOVMMVPPAJ-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB O=C(O)C[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)c1ccccc1Cl 3316003 QDFGGPQJRVAZFT-ZDUSSCGKSA-N 497.592 4.359 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 6552158 BGNGDYVINBVQHK-QHCPKHFHSA-N 465.579 4.018 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@H](CCSC)C(=O)NC2CCCCC2)cc1 6924827 JWNKZHYCAWEULR-HSZRJFAPSA-N 483.634 4.248 0 40 JIAB O=C(NCc1cccnc1)/C(=C/c1cccc(F)c1)NC(=O)c1ccccc1Br 8414158 FVAGRHJTHXDIKW-NDENLUEZSA-N 454.299 4.071 0 40 JIAB COc1ccc(-c2cc3ncnc(Oc4ccc(S(=O)(=O)N5CCOCC5)cc4)c3s2)cc1 8705265 YDWOOXMJPIUVKR-UHFFFAOYSA-N 483.571 4.180 0 40 JIAB CC(C)c1ccccc1-n1c(SCC(=O)Nc2ccccc2C(N)=O)nnc1-c1cccnc1 8723979 BGIVHINJHLWOJS-UHFFFAOYSA-N 472.574 4.282 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nncn2-c2ccccc2OC)cc1 8724645 OYCRXYQCMAWNBP-UHFFFAOYSA-N 489.557 4.268 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 8775352 CTLWFCWACHHFMK-QGZVFWFLSA-N 457.530 4.424 0 40 JIAB CCn1c(SCc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)nnc1N1CCOCC1 9216808 UHCHKVYHLAKQLU-UHFFFAOYSA-N 482.635 4.009 0 40 JIAB COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)ccc1OC(C)C 9252691 QJMISNKTIRJXQC-YADHBBJMSA-N 482.968 4.060 0 40 JIAB O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9416953 SVFIMDRVGMSBMS-UHFFFAOYSA-N 451.520 4.392 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O 9546679 BWZSIMCKUSLORZ-KRWDZBQOSA-N 479.968 4.325 0 40 JIAB COC(=O)c1cnc(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)s1 9594456 BCAIVTKBMHNRAO-ZRDIBKRKSA-N 490.541 4.452 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(S[C@H](C(=O)NC1CC1)c1ccccc1)n2CC 9669433 RAIYFPLFIVSTOF-QFIPXVFZSA-N 486.663 4.199 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 9712499 YDWLKVHIZAAVCE-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)c1 9725205 NVLYQOISKQGTJR-CQSZACIVSA-N 456.543 4.406 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2C2CCCC2)cc1 9730513 BTHVANZKWYCLLU-UHFFFAOYSA-N 466.567 4.170 0 40 JIAB O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1cc(C(F)(F)F)ccc1Cl 9852938 VVDOQDWAEAAURK-UHFFFAOYSA-N 475.851 4.312 0 40 JIAB Cc1cccc(NC(SCc2ccc(Br)cc2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9973908 ZHGQEBRNYXCRPG-UHFFFAOYSA-N 474.380 4.365 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1Cc1ccccc1 9994979 AEPMDUPBGPZVPE-UHFFFAOYSA-N 475.574 4.434 0 40 JIAB CCc1c(C)sc2nc(S[C@H](C)C(=O)N3CCC(C)CC3)n(C[C@@H]3CCCO3)c(=O)c12 11771561 NIUSSFVNXUWKIJ-SJORKVTESA-N 463.669 4.247 0 40 JIAB O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1 11914389 QFGLFXYWQHGVKC-LJQANCHMSA-N 488.403 4.390 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](c2nc3ccccc3n2CC(=O)N2CCCCC2)CC1=O 12062064 VNFPEVCXBBGNSS-QGZVFWFLSA-N 466.969 4.231 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)cc1 12483744 OGUWWWAIJCNAKL-SANMLTNESA-N 485.540 4.310 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)s2)cc1OC 12555021 RKIAIAFNZKONOJ-UHFFFAOYSA-N 465.575 4.301 0 40 JIAB O=C(NC[C@H]1COc2ccccc2O1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12564536 CERYHCXOUQCPSB-NRFANRHFSA-N 477.524 4.111 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1OC 12628737 FFYYRHGGKYDSAD-OCEWKHMESA-N 496.588 4.042 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4ccccc4c3)CC2)cc1 12754314 XQGUROKFWRKCIT-SFHVURJKSA-N 464.587 4.321 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)c1 12793402 VENOIDYHSSLQCK-UHFFFAOYSA-N 488.816 4.044 0 40 JIAB O=C(COC(=O)C1(c2ccc(F)cc2)CCC1)Nc1ccccc1I 12911763 DCANJOXPHJDURV-UHFFFAOYSA-N 453.251 4.034 0 40 JIAB O=C(O[C@@H](c1cc(F)cc(F)c1)C(F)(F)F)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 12925280 VNUKCZYQPVXLMW-INIZCTEOSA-N 498.857 4.261 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)ccc1C 12994474 HVZJYVGISBPQSL-NRFANRHFSA-N 472.607 4.164 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c1 13042090 JIHBGAZXGBQMBQ-NSHGMRRFSA-N 480.561 4.242 0 40 JIAB CCOc1ccccc1NC(=O)CNc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 13058889 RFHQTFGNOHMLJK-UHFFFAOYSA-N 475.611 4.098 0 40 JIAB Oc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496433 WPBMJYHPIIMBFO-HSZRJFAPSA-N 475.622 4.405 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500408 SKFDJKVKGODSKN-WIOPSUGQSA-N 490.608 4.151 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCCc2ccccc2)c2ccc(F)c(Cl)c2)c1 13503660 SXPPYTCVUUAPKA-UHFFFAOYSA-N 496.970 4.293 0 40 JIAB COCCn1c(-c2cccc(S(=O)(=O)N3CCCCC3)c2)cs/c1=N\c1ccccc1 13778315 OLNRUDHYPVQPMA-VHXPQNKSSA-N 457.621 4.270 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3)C(=O)[C@H]2C1 13857069 SAOYEBSVQYIHDU-IGKWTDBASA-N 472.541 4.108 0 40 JIAB C[C@@H](OC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCCc2ccccc21 14253530 FZKIAPMWUHJQNT-SPJGNZSJSA-N 464.606 4.105 0 40 JIAB COc1cc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc(OC)c1OC 14275514 ZWGZKVASBVPCGE-UHFFFAOYSA-N 477.542 4.325 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 15133008 HBCLOSVPRBJWFK-GOSISDBHSA-N 468.575 4.328 0 40 JIAB Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 15881796 XXJAPLOOVBAUAM-UHFFFAOYSA-N 466.588 4.097 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 15999319 USLXYLBZAWHKFL-XQNUDUSMSA-N 490.774 4.386 0 40 JIAB CC[C@@H](C)NC(=O)CSc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2o1 16207525 RQIUSUVJLNATAF-GFCCVEGCSA-N 453.973 4.289 0 40 JIAB O=C(Nc1nc2c(F)cccc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 16837332 GEYDZYMSDTYDJX-UHFFFAOYSA-N 453.520 4.439 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 17026578 UOTKACXNNJWVEI-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB COc1cccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1 17968148 UWOSXGQISJAREN-UHFFFAOYSA-N 459.531 4.426 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)N4CCCN4[C@]3(c3ccccc3)C2=O)cc1 19171243 ZGUXVWXGNUPKJY-SKVJQKLOSA-N 453.542 4.148 0 40 JIAB COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19563825 NKMIYZFDODOHQG-RUZDIDTESA-N 470.577 4.176 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H](c2ccc(OC)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19936099 VQMYVWRQZIAMEA-DEOSSOPVSA-N 496.585 4.263 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccccc1 19941066 AFYQIALDFZHPAZ-QHCPKHFHSA-N 465.550 4.008 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2F)cc1 20010451 YQNHUZPELRSERM-UHFFFAOYSA-N 462.493 4.284 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 20044228 WIPZRYBJDQCHJY-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 20049329 TYTBFUBTFJDJKL-VWLOTQADSA-N 458.543 4.170 0 40 JIAB O=C(NCCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 20495046 JIPVCGVHOXIYBB-UHFFFAOYSA-N 487.424 4.423 0 40 JIAB COc1c(Cl)cc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1Cl 21124134 FZARNHYGADJHOQ-UHFFFAOYSA-N 476.282 4.465 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21785991 IKCNADGVSZMVEE-NRFANRHFSA-N 468.575 4.268 0 40 JIAB CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCC 22109042 FFHGEFOPXBLXLH-UHFFFAOYSA-N 492.443 4.494 0 40 JIAB O=C(CCc1ncc(-c2c(F)cccc2F)o1)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22228603 MKIUNVAGBBTCLV-UHFFFAOYSA-N 485.516 4.008 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)N2CCCCCC2)cc1 22233217 VFOVNMHWRCDLRG-UHFFFAOYSA-N 450.988 4.088 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1 22407114 MWMPEMAFJQZJGM-LJQANCHMSA-N 469.607 4.170 0 40 JIAB CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 22509512 NESWTCCONQCLQT-NRFANRHFSA-N 460.596 4.283 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 22531685 YPRYFXXBTVLJDW-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB COC(=O)c1c(NC(=O)Cn2nc(C)c3c(C(F)(F)F)cc(C)nc32)sc2c1CCCC2 22576816 DBZZDXBNFFLTCU-UHFFFAOYSA-N 466.485 4.433 0 40 JIAB COc1ccccc1-c1nc(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cs1 22925683 IMSYOVVYUYVXTN-UHFFFAOYSA-N 456.999 4.228 0 40 JIAB CCC(=O)Nc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)c1C 23184529 VEMOKRKABNTJDM-RUZDIDTESA-N 491.613 4.406 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)N(C)Cc3ccc(Br)s3)cc2)c1C 24823951 HUAUQKUBNYVRPF-UHFFFAOYSA-N 462.369 4.454 0 40 JIAB COc1cc(NC(=O)c2cccc(OCc3csc(C)n3)c2)c(C(=O)N(C)C)cc1OC 25219426 XXHDGARSSQJMOT-UHFFFAOYSA-N 455.536 4.002 0 40 JIAB Cc1ccc(Cl)c(NC(=O)COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c1Cl 28375868 JTZJLTBWHSEENR-UHFFFAOYSA-N 463.239 4.232 0 40 JIAB COC(=O)c1ccccc1-n1ncc(N(C)Cc2cc(Br)ccc2OC)c(Cl)c1=O 29313170 BOMCXPZCGJCVTP-UHFFFAOYSA-N 492.757 4.080 0 40 JIAB Cc1cc(C)c(OCC(=O)Nc2ncc(I)cc2C)c(Br)c1 32125230 WNUTTYRIUNEVDZ-UHFFFAOYSA-N 475.124 4.391 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1cccc(Br)c1 32126630 ICVISDOVQGOAFI-UHFFFAOYSA-N 487.408 4.359 0 40 JIAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 32448381 KCSZPTIPAIOTFU-DEOSSOPVSA-N 467.978 4.140 0 40 JIAB O=C1N[C@H](c2ccc(-c3cccc(F)c3)o2)[C@H](C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)N1 32624084 SZFMCXIQFSYJME-OPYAIIAOSA-N 466.362 4.329 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3cccc(Cl)c3)[C@H]2C1 32640888 NDJGFFFUZDWSRS-SJORKVTESA-N 471.829 4.378 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(C)cc3C)n2C)C(C)C)cc1 33718739 CCCOLAMQLWJNOX-QFIPXVFZSA-N 481.622 4.298 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 35369391 KTAILKMMKASGQV-KANGHSEISA-N 476.747 4.078 0 40 JIAB COc1ccc(Cn2cnc3c4cc(C)ccc4n(CC(=O)NCCc4ccccc4)c3c2=O)cc1 35400006 BUMQFDCERGLTNW-UHFFFAOYSA-N 480.568 4.075 0 40 JIAB COc1cc(-c2noc(-c3nn(-c4cccc(C)c4)c(=O)c4ccccc34)n2)cc(OC)c1OC 38652068 LVOKWTMVRCZBHV-UHFFFAOYSA-N 470.485 4.437 0 40 JIAB CC[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 40390487 IMHHRTJWRCLGBM-RXVVDRJESA-N 487.560 4.396 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399455 OONPNKUPNLHHOD-MRXNPFEDSA-N 488.331 4.284 0 40 JIAB O=C(c1ccc(F)cc1)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1 44974502 QJTQLHQBIWOLGU-UHFFFAOYSA-N 491.544 4.276 0 40 JIAB O=C(NCc1ccc(F)cc1)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421072 MDRCNGCMAYWYJB-UHFFFAOYSA-N 480.540 4.463 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641788 PHURPRBZQVOMSN-XUZZJYLKSA-N 476.581 4.057 0 40 JIAB Cc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc(-c5ccc(F)cc5)no4)C3)cc2n1 57774765 QFPRLUGTPLFFKO-CQSZACIVSA-N 459.403 4.480 0 40 JIAB C[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c3s2)C1 67226120 XJGJREAMTIXIPE-LLVKDONJSA-N 485.919 4.400 0 40 JIAB CCOc1ccc2sc(NC(=O)CSc3nc4cc(C)[nH]c4c(=O)n3Cc3ccco3)nc2c1 67236595 ACGFWBVUQOQBOQ-UHFFFAOYSA-N 495.586 4.414 0 40 JIAB O=C(O)/C(=C/c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCCCC2)s1 96767452 SKBSSSNKMQCORF-NTCAYCPXSA-N 456.383 4.310 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104652081 KYXARRNYUMKGMY-MDPIYQRISA-N 497.617 4.116 0 40 JIAB CCOc1cc(C(=O)OCC(=O)c2ccccc2)cc(I)c1OCC 107848816 GZGZUSSXHWGAKY-UHFFFAOYSA-N 454.260 4.128 0 40 JIAB COC(=O)/C=C1/CC[C@H]2[C@@H]3C[C@H](C)[C@@]4(O)CC5(CC[C@]4(C)[C@H]3C(=O)C[C@]12C)OCC(C)(C)CO5 118936679 SBZVVTVTORTGPS-VGQSLJGPSA-N 474.638 4.438 0 40 JIAB O=C(NC[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1)OCC1c2ccccc2-c2ccccc21 199835007 MZWOXWRPQLEHGZ-RTWAWAEBSA-N 472.541 4.297 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1Cl 223241240 CYYYHSDTPYQWPD-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1C(=O)N1CCCCCC1 223256112 PPYDQUQLXHRQLK-UHFFFAOYSA-N 472.592 4.031 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223266354 GAABSCONBDJFHO-SANMLTNESA-N 486.612 4.475 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223363150 YZMZWNUFYFYPOI-DEOSSOPVSA-N 450.966 4.495 0 40 JIAB CCc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223472645 ZZZZSMQLBCLNTK-UHFFFAOYSA-N 456.995 4.457 0 40 JIAB C[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223561974 DXTOWVHVQWFFGF-OAHLLOKOSA-N 481.401 4.496 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccccc2C)[C@@H](C)C(=O)NC2CCCC2)cc1OC 223784799 OGUIUEIGRGRROC-FQEVSTJZSA-N 452.595 4.421 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)c(C)c1 224648566 MFUZLHJFASIPCR-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc(Cl)cc1 224672509 USFNYCRNSYCEEI-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)ccc21 225183131 LYSKNCTULQNFHY-HNNXBMFYSA-N 494.038 4.337 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O 225415722 MOSYPPMCVWYUJH-RBUKOAKNSA-N 495.051 4.354 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C)c1ccc(OC)c(OC)c1 225717673 WVENBYBJUNVQQX-INIZCTEOSA-N 450.582 4.091 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)cc3)ccc21 225723019 IWZYTAJBHFEHOQ-UHFFFAOYSA-N 457.042 4.338 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC 226075621 JJCCQGZWNIDWQY-UHFFFAOYSA-N 489.819 4.241 0 40 JIAB COc1ccc(CN(C)C)cc1CN1CCC[C@@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 257259832 LAGKFNOYVRIUNZ-JOCHJYFZSA-N 460.626 4.054 0 40 JIAB CC(=O)Nc1cc(NC(=O)CN2CCC([C@@]3(C)CCCCN(C(C)C)C3=O)CC2)ccc1C 257260600 LDNINKJHEHGPKP-AREMUKBSSA-N 456.631 4.031 0 40 JIAB CNc1cc([C@@]2(C)CCCN(C(=O)c3cccc(OC)c3OCc3ccccn3)C2)nc(C)n1 257264042 LSQKGQFLNXZVRY-SANMLTNESA-N 461.566 4.003 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1C(C)C 260920068 FKXFTXCFIKQTLJ-MSOLQXFVSA-N 464.653 4.467 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1)NCc1ccco1 408554998 FITVJCOYQMJKJO-UHFFFAOYSA-N 455.319 4.082 0 40 JIAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl 408562178 NWKRTUKDKPMYMD-UHFFFAOYSA-N 492.912 4.084 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1OC 408587562 BNQGLSXQAGCJEK-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)cc2)CC1=O 408640301 IRFUSVAZWJAIIN-WTIAFYNJSA-N 472.541 4.053 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408656441 SHMFDFHVXOJKSN-YTQUADARSA-N 450.922 4.228 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)c2ccccc2)C3=O)c1 408656579 FSKFDNVYKOZGKB-INIZCTEOSA-N 470.481 4.042 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccccc2C)cc1C(=O)N1CCC(C)CC1 408705610 JWXXRZKFDYPZIJ-UHFFFAOYSA-N 476.664 4.087 0 40 JIAB CCOc1ccc(Cl)cc1/C=C1\NC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O 409085544 DIAKFOFHTUTMPQ-YBEGLDIGSA-N 478.730 4.033 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nn(CC(=O)Nc2cc(Cl)ccc2C)c1=S 409169558 QUTSCOMECWKTLP-UHFFFAOYSA-N 457.987 4.273 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC 409198991 AORMBZANNGOIRS-BTAWCLGRSA-N 472.357 4.234 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2cccc(C)c2)n1C 409340146 RFIVVAAMLDJJPE-KRWDZBQOSA-N 451.596 4.216 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)c1OCC(=O)O 409373361 HVKWULVLWGQONB-ODLFYWEKSA-N 498.557 4.149 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc(Br)ccc1O 409412249 CASOVIJWCAGRCY-IUODEOHRSA-N 453.406 4.220 0 40 JIAB COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)Cn1ccc2ccc(Br)cc21 524729296 MVCNFNVLJWCEJN-PZJWPPBQSA-N 462.432 4.143 0 40 JIAB biogenic COCCN(Cc1cccc(CN2CCOCC2)c1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 585273640 QZKPUKSWIVOYLM-AREMUKBSSA-N 487.644 4.136 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)ccc21 643575077 FOVXXOUTEYLPFT-ZEQRLZLVSA-N 455.643 4.342 0 40 JIAB CO[C@@]1(COc2cccc(Cl)c2)COCCN(Cc2cccc(OCCn3ccnc3C)c2)C1 2037932407 HFQOQZWZMZUIBZ-AREMUKBSSA-N 486.012 4.220 0 40 JIAB O=C(Oc1ccccc1Br)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 793023 BNHFNHCHCLTPKN-UHFFFAOYSA-N 458.761 4.496 0 40 JIAB O=C(Nc1ccc(Br)cc1Br)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 1107856 FMUDKMHVRLFVEV-SNVBAGLBSA-N 456.109 4.342 0 40 JIAB CC(=O)Nc1ccc(-n2c(N)c(C(=O)NCc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2253336 KRRQCVDATFNDFS-UHFFFAOYSA-N 464.529 4.353 0 40 JIAB COc1cc([C@H]2CC(=O)c3cnc(NC(=O)c4cccc(Cl)c4)nc3C2)cc(OC)c1OC 2435344 FGMCNVDPKMUKTB-CQSZACIVSA-N 467.909 4.321 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)c3cc(C)n(C)c3C)nc3ccccc3c2=O)c1 2616755 BHBIGHXCZAKKCM-UHFFFAOYSA-N 463.559 4.333 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1 2690686 VTTSTBXSZXMAEV-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)cc1 3358013 AEWQCYHNXUQHKW-UHFFFAOYSA-N 492.601 4.285 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)cc1 8830363 RFHWXRZMHNLAQO-UHFFFAOYSA-N 484.628 4.486 0 40 JIAB aggregator CCOc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)CC)CC2)cc1Br 8832552 SBLRFJWQVCLMHS-UHFFFAOYSA-N 460.372 4.159 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3ccccc3)Nc3nc(NC(=O)COc4ccccc4)nn32)cc1 9158103 MADVODVKRNUPFX-PKTZIBPZSA-N 455.518 4.451 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9252803 MARAWKROQZQZEL-RPLLCQBOSA-N 473.960 4.329 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2Cl)n1C 9261917 SODMEBIKQXFVED-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB Cc1c(OCc2nnc(SCC(=O)Nc3nnc(C4CC4)s3)n2C)ccc2ccccc12 9302614 LJRJKLZIDBHJBW-UHFFFAOYSA-N 466.592 4.315 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1)NC1CCCC1 9600072 OCTIXGLAOCRXTH-UHFFFAOYSA-N 475.821 4.357 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1CCc1cccs1 9633727 RCYPGEWJMYWKKE-QHCPKHFHSA-N 474.586 4.236 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)CC2=O)cc1 9698791 HKQNLDPRNJIRHP-IBGZPJMESA-N 453.970 4.187 0 40 JIAB CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1 9707573 WPVDMCNHENWWAT-UHFFFAOYSA-N 472.592 4.276 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(Cl)c3)nc3ncccc3c2=O)cc1 9830358 MYVTUVLZWWWVLC-UHFFFAOYSA-N 466.950 4.233 0 40 JIAB O=C([C@H]1CN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2O1)N1CCCCC1 9864801 DGENDPMOOZLMDC-OAQYLSRUSA-N 480.952 4.129 0 40 JIAB O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc2c(c1)OCCO2 9906664 NKVWNXOUCVMROY-UHFFFAOYSA-N 466.906 4.441 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nncn1-c1ccccc1F)c1ccc2c(c1)OCCCO2 9951751 MJACDRQRFDHJCJ-JOCHJYFZSA-N 456.543 4.173 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)n2C)cc1 10264417 RVXMZGNOGUTVCT-UHFFFAOYSA-N 491.539 4.377 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1 12528418 LUMHVCHTZNQXPO-UHFFFAOYSA-N 464.473 4.276 0 40 JIAB CCCCn1c(CN[C@H](c2ccccc2)c2cccs2)nc2cc(S(N)(=O)=O)ccc21 12530007 OSCQROGMZONHBZ-HSZRJFAPSA-N 454.621 4.425 0 40 JIAB COc1ccc([C@H](NC(=O)Cc2csc(COc3ccc(C)cc3)n2)c2nccn2C)cc1 12547771 QRIOANFBLHVPFA-DEOSSOPVSA-N 462.575 4.221 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3c[nH]c(=S)n3-c3ccccc3)CC2)c(C)c1C 12595726 WTCZCJQKXKLKJM-UHFFFAOYSA-N 498.674 4.224 0 40 JIAB O=C(CSc1nnnn1C1CCCCC1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 12794600 CHRORAJHLLGGIS-UHFFFAOYSA-N 471.608 4.337 0 40 JIAB COc1ccc(NC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1OC 12887807 JJSGXGIRILITAB-UHFFFAOYSA-N 453.491 4.240 0 40 JIAB biogenic COc1ccc(COc2ccc([C@H]3[C@@H](S(=O)(=O)c4ccccc4)CON3C)cc2OC)cc1 12949852 NELPYWVWMMZRHW-DQEYMECFSA-N 469.559 4.043 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)Nc1sc3c(c1C(N)=O)CCC3)CC2 13164787 GPKNRDWWPUSKTE-HSZRJFAPSA-N 497.642 4.001 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(C)o1 13506661 XSHNLOJYIZQJGH-RUZDIDTESA-N 477.561 4.307 0 40 JIAB CCOc1ccccc1CCCNC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 13675462 RYADFKCDFTUTSM-UHFFFAOYSA-N 483.030 4.043 0 40 JIAB O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1cccc2ncccc12 13690375 WZQHXIOMQXZDEC-UHFFFAOYSA-N 458.952 4.327 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14141807 RLCUNPDSDYHDML-QZTJIDSGSA-N 487.622 4.242 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Sc2nnc(-c3ccoc3C)n2C)nc1 14283509 LSKKWHCPZJFYGN-UHFFFAOYSA-N 455.565 4.145 0 40 JIAB CCOC(=O)N1CCN([C@H](c2ccc(C(C)C)cc2)c2sc3nc(CC)nn3c2O)CC1 16690233 CKDRUPNRDOVJQJ-LJQANCHMSA-N 457.600 4.046 0 40 JIAB CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 16963667 KLJSEQJTFVVGQX-JOCHJYFZSA-N 461.008 4.196 0 40 JIAB Cc1cc2cc(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1C 19824339 QRGILGPPNUTKBM-JOCHJYFZSA-N 492.689 4.305 0 40 JIAB COc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 20018264 CTGZWECKBVKJSR-SFHVURJKSA-N 452.576 4.127 0 40 JIAB O=c1c([C@H]2NCCc3c2[nH]c2ccc(Cl)cc32)c(O)[nH]c(=S)n1CCc1ccccc1 20621937 HKGVLEJVDUCPMI-HXUWFJFHSA-N 452.967 4.224 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2F)CC1 21577434 LFFQEVBAJBOBRA-UHFFFAOYSA-N 462.978 4.055 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CCCC2)c1 21598025 ROMSPHNXDLLGCR-UHFFFAOYSA-N 454.592 4.464 0 40 JIAB COc1ccc(-c2csc(CN3CCN(C(=O)CSCc4ccccc4)CC3)n2)cc1 21688026 MQBQZVPCMFUNKB-UHFFFAOYSA-N 453.633 4.396 0 40 JIAB O=S(=O)(c1ccc(SCc2nc3ccccc3o2)nc1)N1CCN(Cc2ccccc2)CC1 23982774 YGFRFQSGNOFVJB-UHFFFAOYSA-N 480.615 4.022 0 40 JIAB COc1cc(C)c(CN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1OC 23995689 GIQPOSGUDOVWBH-UHFFFAOYSA-N 464.587 4.263 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(COc2ccc3c(c2)CCC3)o1 28225222 RQQJAHQCWNZXLN-UHFFFAOYSA-N 490.541 4.190 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)Cc1ccccc1 33616799 AZIFNOLCWBNZBI-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(C)c(C)c2)CC1 33803286 GCTHKNZNWWUFCV-UHFFFAOYSA-N 459.015 4.142 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1F 34745296 BBMWBXVEKAWHPA-INIZCTEOSA-N 455.559 4.276 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N(C)CC(=O)Nc2ccc(C)cc2)sc2c1CC[C@@H](C)C2 34896581 YSWMXOVTOLYOOS-IAGOWNOFSA-N 471.623 4.256 0 40 JIAB CC1CCN(c2ccccc2CNS(=O)(=O)c2cc(C(=O)O)c(Cl)cc2Cl)CC1 36614964 QPXFPHJQUCCNJQ-UHFFFAOYSA-N 457.379 4.406 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)NCc2ccc(C)cc2)n1 41156911 HBNABIPMJXWRSC-QGZVFWFLSA-N 467.060 4.108 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(C)cc2C)cc1 44792698 NIAJCCLZRLHCAL-UHFFFAOYSA-N 452.532 4.144 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2)c1C(F)(F)F 46672178 BFEGEDFQGNSLPG-UHFFFAOYSA-N 491.466 4.058 0 40 JIAB Cc1ccccc1-c1cc(NC(=O)CCn2nnc3ccccc3c2=O)n(Cc2ccccc2)n1 48341397 PLESGYBFAMTXOE-UHFFFAOYSA-N 464.529 4.041 0 40 JIAB CSc1ccc(-c2noc(Cn3c(=O)n(-c4cccc(F)c4)c(=O)c4sccc43)n2)cc1 48987050 XYALSEQPOBKQPJ-UHFFFAOYSA-N 466.519 4.173 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 57328110 JYDQOBBUDPSXOO-UHFFFAOYSA-N 499.976 4.350 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2nnn(-c3ccccc3Cl)c2-c2cccnc2)cc1OC 67261299 RVRAUKKFJUZAMP-OAHLLOKOSA-N 463.925 4.491 0 40 JIAB COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114774 MGDHKUUZYUOEDK-QGZVFWFLSA-N 474.465 4.337 0 40 JIAB biogenic C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cccc(Cl)c4n3C)cc2)C1 100821287 DEEUWNIOJIYAKA-OESDUMLDSA-N 464.012 4.055 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 102700295 HUIYPMWXPZQSQU-DNVJHFABSA-N 464.905 4.408 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O)N1CCCCC1 106755782 UTEVWMMFIIJHKH-STZFKDTASA-N 454.523 4.454 0 40 JIAB COc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OC)c(Cl)c2)c(OC)c1 107778716 ALYIHAJCYZNSAB-UHFFFAOYSA-N 497.013 4.328 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 118928138 MWUBEKFSCVGPKW-XXZDSRADSA-N 462.627 4.316 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O)N1CCCC1 205912614 RRPJCBPJJMQCMB-GZTJUZNOSA-N 461.337 4.368 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223634315 LHQFBOWVCSMNOZ-QFIPXVFZSA-N 478.973 4.372 0 40 JIAB O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccc(-c2ccccc2)cc1 224276722 LXSRTEQKQKHRKH-UHFFFAOYSA-N 471.586 4.271 0 40 JIAB CN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2Cl)S1(=O)=O 224567298 FWONPENNJOGKOM-UHFFFAOYSA-N 468.962 4.074 0 40 JIAB CCCc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)cc1 224568873 LOYLFEHKMOSRNV-UHFFFAOYSA-N 476.598 4.373 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3c(F)cccc3F)S(C)(=O)=O)cc2)c1 224888196 QOUQLZHVKVDGMC-UHFFFAOYSA-N 474.529 4.048 0 40 JIAB CC[C@@H](NC(=O)[C@@H](CC)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225105847 FHPZUIFDGCOVQH-WOJBJXKFSA-N 483.030 4.478 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225158520 CLRQWFVPUMCTOH-IRXDYDNUSA-N 462.974 4.068 0 40 JIAB Cc1ccccc1[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 225535371 TVAPZZWGMSCORN-PXDATVDWSA-N 466.578 4.441 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NCC(C)C)ccc1Br 225688078 RIHQOZAVCCGMHE-KRWDZBQOSA-N 479.390 4.465 0 40 JIAB O=c1sc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc2n1Cc1ccccc1Cl 225798589 JAHWRNKLANGYOS-UHFFFAOYSA-N 474.947 4.294 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226018349 PPLUUHZDULLNBP-UHFFFAOYSA-N 460.958 4.295 0 40 JIAB Cc1cc(C)cc(-c2cccc(CC3(C(=O)NCCCN4CCOCC4)CCOCC3)c2)c1 257210565 BVEDLKQYCHSOOT-UHFFFAOYSA-N 450.623 4.148 0 40 JIAB Cc1ccc(C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)cc1NCc1ccccn1 257216567 CVBWSFFGIBTQDX-FQEVSTJZSA-N 455.562 4.210 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)c3sc(NC(C)=O)nc3C)C2)o1 257258056 KSFOOEPKZKJCAJ-KRWDZBQOSA-N 454.552 4.017 0 40 JIAB COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccnc(-c4cnn(C)c4)c3)C2)n1 257316341 VFDWPVUNRXQSLO-LJQANCHMSA-N 470.533 4.093 0 40 JIAB CCOc1ccc(CC(=O)O)cc1[C@H]1C[C@](C)(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O1 257316448 VFPPVUOKHAGBSZ-SGIRGMQISA-N 475.969 4.216 0 40 JIAB Cc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccc(-c5cncnc5)nc4)C3)n2)c1 257327565 XBVSLLMHAZSFJJ-HXUWFJFHSA-N 452.518 4.449 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC(C)C)c(=O)n2[C@@H]1c1ccc(C)cc1 408601435 JUTDWHSURWIIJW-LWUPDDLQSA-N 490.625 4.142 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccc(F)cc1 408642204 DSTHRWNWGAFGIR-IRXDYDNUSA-N 475.303 4.324 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)c1C 408666032 SBAATICADZBDIB-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C)cc3C)CC2=O)cc1 408667598 UMRGKHVVLIZOMY-NRFANRHFSA-N 480.561 4.185 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2s1)Nc1nccs1 408983541 LFAWCKDKGKZHAL-CHWSQXEVSA-N 458.590 4.163 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(F)cc2F)S(=O)(=O)c2ccc(C)cc2)c1 409025913 AHBOCXMIEXJWGO-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 409027215 CMGTTWOSGDGWCP-GOSISDBHSA-N 482.558 4.449 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 409060889 ZBEFSQQJCOBKAZ-UHFFFAOYSA-N 480.586 4.228 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1 409168662 NXMIXCGOUXNOHX-JAIQZWGSSA-N 454.504 4.269 0 40 JIAB Cc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Cl 409199704 CSKVFGYFINSGGB-UDWIEESQSA-N 452.873 4.110 0 40 JIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1 409393476 WZQZAPUQJSHIPS-HNNXBMFYSA-N 455.407 4.142 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCc3ccccc32)cc1)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1 504568495 PMLPRPSGCWZFFP-QFIPXVFZSA-N 493.567 4.257 0 40 JIAB O=C(NCCNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 585185803 KCPVTPUZPYSMRO-UHFFFAOYSA-N 456.329 4.406 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)[C@H]2CCN(C)C2)Cc2cc(F)ccc21 643572932 QBGRNKSOZLHSQD-QHCPKHFHSA-N 488.692 4.237 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1C[C@H]2CC[C@H]1[C@@H]1CN(Cc3ccccc3)C[C@H]21 656404656 BBBACFDRTKXDOH-YUHKXCSQSA-N 482.628 4.106 0 40 JIAB COc1ncccc1CN1CC[C@H]2CC(=O)Nc3cc(C4CCOCC4)ccc3OCC[C@H]2C1 1534646967 YPRNAQKVHXDPKS-VXKWHMMOSA-N 465.594 4.234 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C2=NCCS2)S(=O)(=O)c2c(C)cc(C)cc2C)c(C)c1 970791 QIRIZPLVHHYTFI-UHFFFAOYSA-N 466.650 4.020 0 40 JIAB aggregator O=C(C(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 1367848 AJJRJLCTAUWJQT-UHFFFAOYSA-N 488.531 4.370 0 40 JIAB CCCc1cc(=O)oc2cc(C)cc(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)c12 2095772 DKQNPZYCDSSKQR-IBGZPJMESA-N 457.548 4.025 0 40 JIAB biogenic CCOC(=O)c1c(N)n(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)c2nc3ccccc3nc12 2199083 LGHPWDKVZGFCAA-UHFFFAOYSA-N 487.541 4.133 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(F)c2)C2=C(N=3)c3ccccc3CC2)cc1OC 2416783 LZGMNHGRTATRGH-CRCYZHLCSA-N 498.579 4.475 0 40 JIAB O=C(CCCOc1ccc(Br)cc1)Nn1cnc2sc3c(c2c1=O)CCCC3 2626511 BAZSLYFBEYXEKT-UHFFFAOYSA-N 462.369 4.029 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N[C@H](C)CCc2ccccc2)c1 3331203 CZPVEFLIOWWBFU-OAQYLSRUSA-N 495.597 4.365 0 40 JIAB COc1cc(/C=C/C(=O)Oc2ccc3ccc(=O)oc3c2)ccc1OS(=O)(=O)c1ccc(C)cc1 3419263 FMXLWWGAOUNXFK-AWNIVKPZSA-N 492.505 4.497 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 8720019 UTHLAVIWABKSGZ-UHFFFAOYSA-N 464.385 4.292 0 40 JIAB O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1 8755595 IWSXVSOFRTWMPF-PKTZIBPZSA-N 490.629 4.307 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@H]2C(=O)Nc2ccccc2)cc1 8927005 SSHMUHGZRLMTMG-XVOBZGQLSA-N 472.541 4.012 0 40 JIAB Cc1cc(NC(=O)CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)n(-c2ccccc2)n1 8983128 XJIBSUDVAOBNFN-UHFFFAOYSA-N 478.906 4.009 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2ccccc2F)cc1 9250603 GWOFXAXPVQVODW-UHFFFAOYSA-N 494.548 4.380 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccc(Cl)cc3)c(=O)c2n1 9299817 NAKOGOKHWGWRTR-UHFFFAOYSA-N 483.981 4.054 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 9323701 HLTIMUFRORMSKC-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB COc1ccc(OC)c(NC(=S)N2CCn3cccc3[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 9391182 PMPWATZUCGPEIB-QHCPKHFHSA-N 483.590 4.333 0 40 JIAB O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 9562592 YTOBQQIYAOKGAD-FQEVSTJZSA-N 496.972 4.419 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCc2sccc2[C@@H]1c1ccccc1 9607995 WBNUHZJCAWRPCV-QHCPKHFHSA-N 452.601 4.321 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1c(NC(C)=O)sc(C)c1C 9635158 JVWDLQIUNRRPAY-UHFFFAOYSA-N 488.484 4.163 0 40 JIAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@H](C)C3)c2)cc(OC)c1OC 9669950 SJBZXKUPYASKHX-AWEZNQCLSA-N 482.986 4.039 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3)CC2)c1 9714555 MLIDKIYIYWHDKZ-UHFFFAOYSA-N 469.994 4.128 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O 9870591 GKDRUFXFTPDOJW-KRWDZBQOSA-N 479.968 4.325 0 40 JIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1=O 9885030 ISBXQPPHGCZZDW-DWXRJYCRSA-N 476.602 4.168 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@H]1c1cc(OC)c2c(c1)OCO2 10359384 XKCRJLCVJAKXBX-SFHVURJKSA-N 464.902 4.099 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1Cl 10370923 UPXLJDYUTVXFFU-UHFFFAOYSA-N 454.976 4.321 0 40 JIAB COc1ccc(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 10541302 MRDJQYXNSLYRTB-KRWDZBQOSA-N 450.988 4.111 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccc(C)cc3)on2)cc(OC)c1OC 11917510 FQEZZYMUDREBGD-HXUWFJFHSA-N 466.534 4.497 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1-c1ccccc1)NCCc1nc2ccccc2s1 12554748 FFUXOBOQRUINSV-UHFFFAOYSA-N 478.647 4.318 0 40 JIAB COc1cc(NC(=O)[C@@H](C)Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)cc(OC)c1 12593256 JPGDACDWKIEADA-HUUCEWRRSA-N 473.574 4.166 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1 12699742 FHKTWXOLFGDWGB-HXUWFJFHSA-N 451.592 4.138 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccccc3C(C)C)c12 12754677 VWKXLRXYUMAXBB-KRWDZBQOSA-N 452.580 4.352 0 40 JIAB CCN(C(=O)CSc1nc(Nc2ccccc2Cl)c2ccccc2n1)[C@@H]1CCS(=O)(=O)C1 12807738 HQCWLBUCGURZMT-OAHLLOKOSA-N 491.038 4.155 0 40 JIAB COc1ccc([C@H](CNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N(C)C)cc1 12925263 GAWGLMUNAHCQRD-QHCPKHFHSA-N 490.629 4.251 0 40 JIAB O=C(CCC(=O)c1ccc(Cl)s1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 12940151 GZAIWFCKUMBJKP-UHFFFAOYSA-N 452.941 4.075 0 40 JIAB Cc1cccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C 13038080 DDYWNQQHLXPZKS-GOSISDBHSA-N 492.542 4.056 0 40 JIAB CC(C)(C)CC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(Cl)cc4Cl)c3n2)C1 13083652 LJOVELFBMCDCMR-CQSZACIVSA-N 477.396 4.424 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13108601 ZGRCLFGRPDARJI-UHFFFAOYSA-N 472.998 4.402 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC 13129491 BFAGXAIEEIFVEP-UHFFFAOYSA-N 450.738 4.319 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13506490 VIVSAEBHMZLLCP-XMMPIXPASA-N 485.650 4.305 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1Cl 13563354 LJQSAFFAYPZWJV-HJGBXLFDSA-N 451.032 4.134 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 13671095 PAUAFXVUHYKIDA-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc(OC)c1OC 13997943 MTJFQSCGVLGELE-UHFFFAOYSA-N 470.547 4.382 0 40 JIAB CNC(=O)[C@@H]1CN(C(=O)c2cn(-c3ccccc3)nc2-c2ccccc2C)c2ccccc2O1 14139620 KKRWEMMKLWYBEA-DEOSSOPVSA-N 452.514 4.002 0 40 JIAB O=C(COc1ccc(NC(=O)c2ccccc2Br)cc1)NCCc1ccccc1 14184244 COENTKSSOKCEQN-UHFFFAOYSA-N 453.336 4.439 0 40 JIAB CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4OC)c(C)c3)nn12 14269730 GRKJQPSFMGAXOZ-UHFFFAOYSA-N 466.592 4.167 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 14463214 OYZRBLDBCIUVGK-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 15271563 ZGYOWZGIVJKHBH-UHFFFAOYSA-N 479.341 4.453 0 40 JIAB COc1ccc([C@@H]2C(=O)N(c3ccc(OC)cc3OC)CC(=O)N2c2ccc(C)cc2C)cc1 15412776 RIUXWXQXRXPUTI-AREMUKBSSA-N 460.530 4.450 0 40 JIAB COc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nc(C)n2)cc1 15672644 YHBCDVLSYQNBNE-FBILRYNDSA-N 485.632 4.134 0 40 JIAB biogenic,in-vitro COc1ccc(-n2c(Sc3ncnc4sccc34)nc3ccc(O)cc3c2=O)cc1OC 16045677 UHMNXXILGDOYNA-UHFFFAOYSA-N 464.528 4.264 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@@](Cc2cccc(Br)c2)(N2CCOCC2)S1 16138893 DIAZZYQFCFIMIY-OAQYLSRUSA-N 460.397 4.134 0 40 JIAB COc1ccc(OC)c(NC(=O)C2=C(C)Nc3nnnn3[C@@H]2c2ccc(OCc3ccccc3)cc2)c1 16957540 GMUOLUAYLAGSRA-RUZDIDTESA-N 498.543 4.197 0 40 JIAB CS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc(Cl)cc2)s1 16975334 DFLMQFUKRUSNKO-UHFFFAOYSA-N 477.416 4.298 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)o2)cc1 19124658 XASIUNRHCVVFHL-AWEZNQCLSA-N 490.493 4.040 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1cccc(Br)c1 19868990 PGNANENMGLJQGM-UHFFFAOYSA-N 461.312 4.403 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cc(C)ccc2C)CC1 19941580 SHXZUISRXBWEKK-SANMLTNESA-N 499.663 4.497 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(SC)cc2)Cc2ccccc2)cc1 20011113 ZWYGCYLPMLDNHZ-IBGZPJMESA-N 484.643 4.485 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1Cl 20037407 SALNJLXBMXTWSP-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB C[C@H](Sc1nnc(COc2cccc(N(C)C)c2)n1-c1ccccc1)C(=O)Nc1nccs1 20312357 MWNCYEOJXZVLPD-INIZCTEOSA-N 480.619 4.488 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 20454399 CXWCKLPKKNKGJU-SBUREZEXSA-N 470.978 4.482 0 40 JIAB CCc1ccccc1OCC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 21797698 AJSADPZFZDIHPK-UHFFFAOYSA-N 477.590 4.344 0 40 JIAB COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(Br)s3)sc2c1 22997619 RUHUGJYFLBNVCX-UHFFFAOYSA-N 496.452 4.498 0 40 JIAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(F)cc2)cc1 23119114 COTRBDSMUCTSOC-QFIPXVFZSA-N 495.528 4.248 0 40 JIAB COc1cc(CNCCNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 23469511 SYJVZADRYXQECM-ZDUSSCGKSA-N 492.241 4.404 0 40 JIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2noc(-c3ccc(Cl)cc3)n2)C1=O 25054404 RRNCBXHNSTWNKI-IBGZPJMESA-N 461.703 4.120 0 40 JIAB O=C(NC1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1)c1ccc(F)cc1 25213898 DIDIAMKZHQYIBD-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB CC[C@H](CO)NC[C@H](O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21 26571044 FFTZWADKOFRGAM-CABCVRRESA-N 470.205 4.041 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1Cl 27750404 HQXXWJIBUJWDMH-OAHLLOKOSA-N 462.782 4.485 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(SCc3cc(=O)n4c(n3)sc3ccccc34)nnc12 32721590 BIZKUCCVTJNNFH-UHFFFAOYSA-N 488.598 4.359 0 40 JIAB COc1ccc(-c2nc(CSc3nnc(-c4cccs4)n3CCC(N)=O)cs2)cc1OC 32895056 GDRGHQZBEOIJNL-UHFFFAOYSA-N 487.632 4.315 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(F)c(Cl)c4)c3N)c(C)o2)cc1 33291803 TYZWEBAGSMTXOV-UHFFFAOYSA-N 470.892 4.316 0 40 JIAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 35169023 OVNNTCQLQVRVBK-LBPRGKRZSA-N 470.426 4.247 0 40 JIAB O=C(CSc1nc(CC(=O)Nc2cccc3nsnc23)cs1)Nc1ccc(F)cc1 36709213 IWOPYVRUTPOUMM-UHFFFAOYSA-N 459.553 4.199 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 38754903 AXFPPCQDMCZJOV-UHFFFAOYSA-N 474.586 4.077 0 40 JIAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccncc3)nc12)Nc1ccc(Br)cc1 40484417 VWXXKDYUCREDDE-UHFFFAOYSA-N 474.318 4.112 0 40 JIAB COc1ccc(C)cc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1 41086327 BRJNSFVWWCQSEV-UHFFFAOYSA-N 468.564 4.108 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(=O)n1-c1ccccc1 48988662 WVRNCZIGSDRKNO-UHFFFAOYSA-N 486.431 4.211 0 40 JIAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3cc(C)ccc3C)ncn2)CC1 49006763 RKBCMQNSQRVDIT-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(Cl)cc2F)c1=O 57493457 KLFLGYVWIHUPEX-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB CCCCc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)cc1 57504087 OMKBGIHUYBJCJQ-UHFFFAOYSA-N 468.517 4.194 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)cc4C)c3N)c(C)o2)cc1OC 57511903 NUNVZQQVHBGCLR-UHFFFAOYSA-N 476.537 4.148 0 40 JIAB CCOc1ccc([C@@H](CNS(=O)(=O)N2CCC[C@H](C)C2)c2c[nH]c3ccccc23)cc1OC 58723752 QAPJHHIVMIXXFC-GHTZIAJQSA-N 471.623 4.273 0 40 JIAB COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(Oc4ccccc4)cc3)n2)cc1OC 61720185 LQXZZXYIHFJQSK-UHFFFAOYSA-N 457.486 4.359 0 40 JIAB COCCN1C(=O)c2ccccc2[C@H](C(=O)Nc2nc(C(=O)OC)c(C(C)C)s2)C12CCCC2 79488913 PZQBEKYBPFPFKU-GOSISDBHSA-N 485.606 4.190 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 103361172 LVPNRRGUINZNSJ-XGHQBKJUSA-N 474.554 4.014 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 108157319 QENSHNAEBMJBKW-GOSISDBHSA-N 454.548 4.142 0 40 JIAB CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1 218612810 NFTJDXGFOUFNKG-UGBNQVSOSA-N 462.329 4.461 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 223069779 WRVBVWNJEBHDQK-HXUWFJFHSA-N 457.574 4.442 0 40 JIAB C[C@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2cccc(Br)c2)no1 223778097 ZDGIZJCOIMOISL-AWEZNQCLSA-N 456.340 4.462 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 223792897 YQBLQUDFUBYJOL-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2cccc(Cl)c2)cc1 223837502 KSHZURKKDNEMJY-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 224069527 IXTARXULNOSRLA-KRWDZBQOSA-N 461.537 4.271 0 40 JIAB COc1ccc(CSCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC2CCCC2)cc1 224079429 SDFGHKQPZCJSJM-HXUWFJFHSA-N 454.636 4.447 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224083518 AAGZKHSKELWGLP-SFHVURJKSA-N 499.460 4.347 0 40 JIAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1)c1ccccc1 224196680 ICMKPPRPEDGVGK-MRXNPFEDSA-N 469.434 4.455 0 40 JIAB C[C@H](CCc1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224544019 SQKMADJXZZNFGV-GFCCVEGCSA-N 485.418 4.397 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccccc2OC)cc1 224908637 UMDPIRSKJUMITP-UHFFFAOYSA-N 495.601 4.138 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccc(C)cc2)cc1OC 225176397 OMTCMDPCGBLLEI-OSVNEOKWSA-N 480.586 4.428 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1)Nc1ccc(F)cc1 225585792 LCBLCPKQRWJKBR-DQEYMECFSA-N 486.576 4.408 0 40 JIAB CCn1nc(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N3CCCCC3)C2)cc1C 257218551 DDNTYFRULSBESV-CVDCTZTESA-N 473.017 4.177 0 40 JIAB Cc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccccc5F)CCOCC4)C3)OC2=O)cc1 257276857 NVJXUNDEHNDJOB-SANMLTNESA-N 452.526 4.101 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCN2CCCC2)C1)N1CCCCC1 257294294 QTLJJSZBRVIHDE-SANMLTNESA-N 476.061 4.216 0 40 JIAB Cc1cccc(Oc2nccnc2[C@@H]2CCCN(C(=O)C(C)(C)NC(=O)Cc3ccccc3)C2)c1 257338457 YXMIZKJCSMRZDD-JOCHJYFZSA-N 472.589 4.421 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCC2(CC1)CN(S(=O)(=O)Cc1ccccc1)C(C)(C)C2 257339419 ZBQLUSFAGXYZNZ-UHFFFAOYSA-N 483.678 4.338 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 408636999 FCWVSDWHYXVLCQ-GOSISDBHSA-N 457.910 4.076 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408639674 GRVVGHWMPDAKLE-SAZVYFARSA-N 492.959 4.309 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 408645946 NRGNHHBNQWDRAE-UHFFFAOYSA-N 473.245 4.308 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Br)cc1 408646381 OTJAAEIOVCGGJP-UHFFFAOYSA-N 495.178 4.102 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1 408662030 WVEVUQILRZGGJT-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c(C)c1 408664687 QVEHUXBHOYRANV-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408668908 VUQHMQPTGAFSNQ-HOTGVXAUSA-N 475.328 4.469 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1 408671375 UILFJAXKZBRLFI-GOSISDBHSA-N 454.482 4.008 0 40 JIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(Br)cc(OC)c2O)S1 408814056 RBUWWFFUISXLLA-UHFFFAOYSA-N 450.334 4.243 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 408825052 JAVRKVXOYTZKFV-JAORQVBISA-N 487.408 4.414 0 40 JIAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(I)c2)N1 409042164 BRZAMPPARIIXLT-VGOFMYFVSA-N 489.096 4.357 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1 409062230 QEPVIGHQQNJYEM-PUOSSFLQSA-O 456.566 4.143 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1Cl 409129578 GRITYWDFRHRSAB-NSHDSACASA-N 486.149 4.291 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409141759 WPCXKGIBAKEUCH-SFHVURJKSA-N 451.596 4.445 0 40 JIAB NC(=O)C1CCN(C(=S)c2cn(Cc3ccc(Br)cc3)c3ccccc23)CC1 409205412 IGZWZOQECAQOJA-UHFFFAOYSA-N 456.409 4.325 0 40 JIAB COc1cc(Cl)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1O 409221039 JVAOPRGMFFNGLF-VIZOYTHASA-N 453.303 4.383 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 409310805 BYKKRNBMLWNMRE-UHFFFAOYSA-N 483.565 4.190 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCCn1cccn1 585274378 KBWYESCZBYLZQT-HHHXNRCGSA-N 483.584 4.296 0 40 JIAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)Cc2ccc(Cl)cc21 643589470 TZYGTOPRCCCEKS-FGZHOGPDSA-N 476.061 4.198 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21 1163505 XWXQSEGLFGVRJB-WOKXFPNESA-N 461.901 4.476 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1339379 HBRBSDLKZSUAFA-RUZDIDTESA-N 485.569 4.172 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 2426723 JAXAKRZRTNDGMB-IBGZPJMESA-N 479.514 4.037 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1)N1CCc2ccccc2C1 2642846 IHOPLQQBBUPKRD-HXUWFJFHSA-N 473.602 4.282 0 40 JIAB Cc1nn(Cn2ccc(-c3nnc(Nc4ccn(Cc5ccccc5)n4)s3)n2)c(C)c1Cl 2731481 AUXSEVRYGCNEHA-UHFFFAOYSA-N 465.974 4.363 0 40 JIAB Cc1nn(C)cc1/C=C1/N=C(SCC(=O)Nc2ccc3ccccc3c2)N(CC(C)C)C1=O 2785111 LHTQDQZCPSFUBQ-WSDLNYQXSA-N 461.591 4.449 0 40 JIAB O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1ccc2c(c1)C(=O)N(c1nccs1)C2=O 3144067 NSKZXOZSEWTEHR-UHFFFAOYSA-N 453.479 4.427 0 40 JIAB O=C(COC(=O)c1sc2ccccc2c1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3228619 HJMRHPJMKZBCLW-UHFFFAOYSA-N 478.979 4.135 0 40 JIAB Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3ccc(N(c4ccccc4)C(C)C)cc3)nc2n1 3307477 VGCOAJRUKUHLIC-UHFFFAOYSA-N 458.522 4.083 0 40 JIAB C[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 3384518 QCJMQBLWFNRHPB-GFCCVEGCSA-N 464.952 4.051 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCC3)c2)cc1Cl 3435232 XACDJISBJBLDBR-UHFFFAOYSA-N 459.351 4.047 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)Nc4nc(C)cs4)CC3)s2)c1 3439919 PPZWOASQRKCMPW-UHFFFAOYSA-N 488.664 4.324 0 40 JIAB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 6142016 DPLGBTLDCZDSIR-SBUREZEXSA-N 457.482 4.039 0 40 JIAB biogenic CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O 8395952 AXQKXRRQUVKJKI-NGZBARDMSA-N 495.532 4.407 0 40 JIAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 8605341 UGQALQHFMAASTI-UHFFFAOYSA-N 456.589 4.021 0 40 JIAB CC1(C)Cc2nc3nc(SCC(=O)NCc4ccccc4)n(-c4ccccc4)c(=O)c3cc2CO1 8829303 TWXZMJMLNAEKON-UHFFFAOYSA-N 486.597 4.041 0 40 JIAB O=C(Cc1ccccc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1 8897741 ICSRWODACNROHO-UHFFFAOYSA-N 499.061 4.420 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@@H](Sc2nnnn2-c2c(C)cccc2C)c2ccccc2)cc1 9126611 AFYWIDBIBGRUOP-JOCHJYFZSA-N 479.631 4.399 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1 9305636 DCCJQANEIKXUAX-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nnc(C(F)(F)F)n3C)c2C)cc1 9316924 HWDFSFXOAKZJLH-UHFFFAOYSA-N 452.502 4.479 0 40 JIAB COc1cc2ccccc2cc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 9319897 JJONHJBYLXUMEJ-UHFFFAOYSA-N 462.531 4.308 0 40 JIAB CCCOc1ccc(CN(C(=O)Cc2coc3ccc(C)cc23)[C@H]2CCS(=O)(=O)C2)cc1 9430857 VUUKCQLOMKRBNI-NRFANRHFSA-N 455.576 4.288 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)c2C(N)=O)C1 9495074 IIDZYKMEKDSANX-OAHLLOKOSA-N 483.615 4.049 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c(=O)c12 9603926 OBKKADAPFCPKQJ-HNNXBMFYSA-N 458.543 4.197 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 9791016 PFLBCOVYGUDMJH-UHFFFAOYSA-N 485.556 4.291 0 40 JIAB Cc1cc(C(=O)COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1CCc1ccc(F)cc1 9987742 FHBZCBZDHXOALT-UHFFFAOYSA-N 478.442 4.093 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)Cc2ccccc2)cc1C 10301567 MVBKEPHYDLXUCQ-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 10314922 AWJDOHDGEVSBBE-KRWDZBQOSA-N 451.548 4.110 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cccc(OC)c2)SCC3)cc1 12140639 OVMCABOUIIAVNQ-UHFFFAOYSA-N 469.588 4.019 0 40 JIAB COc1ccccc1CNC(=O)/C(=C/c1cn(C)c2ccccc12)NC(=O)c1ccccc1F 12324892 AWNGFUQRWTWYDG-HAHDFKILSA-N 457.505 4.413 0 40 JIAB COc1cc([C@@H](C(=O)NC2CCCCC2)N(Cc2ccccc2)C(C)=O)cc(OC)c1OC 12492491 ODISRJHURAFWSI-DEOSSOPVSA-N 454.567 4.251 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)c1C 12670573 UXQDBKUXFBHYDR-PMACEKPBSA-N 498.620 4.349 0 40 JIAB O=C(CN[C@H](c1ccccc1)c1cccs1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12850287 HOGVTEBWKRHADE-XMMPIXPASA-N 469.632 4.240 0 40 JIAB Cc1cc(NC(=O)CN(C)CC(=O)Nc2c(Cl)cccc2Cl)n(-c2ccccc2C)n1 12864980 SCPUQVYMPDUOKB-UHFFFAOYSA-N 460.365 4.305 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2cc3cc(C)ccc3nc2C)CC1 12890528 DYZMVIXJUGTUNI-QHCPKHFHSA-N 451.954 4.177 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 12915860 BOGKYFHLNHVGDF-KBPBESRZSA-N 496.917 4.382 0 40 JIAB CCCc1ccc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2C[C@H](C)O)cc1 12986793 SRZSDYCYYXYOCE-AWEZNQCLSA-N 490.423 4.223 0 40 JIAB CCN(CC)CCOc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)c1 12991431 USMBRCLLUOMEOR-OYRHEFFESA-N 487.666 4.326 0 40 JIAB O=C(CCc1ncc(-c2ccc(F)cc2F)o1)NCC(=O)Nc1ccccc1Br 13005923 WDCACIAQKMOBSP-UHFFFAOYSA-N 464.266 4.070 0 40 JIAB CN(CC(=O)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1)C(c1ccccc1)c1ccccc1 13061966 VOZHQVUZDSOFFQ-DEOSSOPVSA-N 454.636 4.056 0 40 JIAB CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)CC1 13073441 YWHOKEBEPRPHGO-UHFFFAOYSA-N 452.926 4.018 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)o1 13108724 XIYGPGPFBAHHHL-FMIVXFBMSA-N 483.480 4.211 0 40 JIAB CCn1nc(C(=O)N(C)Cc2ccc(OCc3ccccc3)c(OC)c2)c2ccccc2c1=O 13120843 PLAXGINQNSBMIH-UHFFFAOYSA-N 457.530 4.276 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4ccc5c(c4)OCCO5)o3)cc2C1 13128135 QFJPZCYZCBDVFF-CQSZACIVSA-N 471.604 4.445 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1 13140991 OZARQIAFTQWUGJ-UHFFFAOYSA-N 459.572 4.481 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494705 GQXATHXAOSHTBJ-DQEYMECFSA-N 486.620 4.464 0 40 JIAB Fc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3F)CC2)cc1 13505465 JMQVNXQORSFTNT-RUZDIDTESA-N 460.532 4.106 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 13564574 QPXYASPKOYSENP-NRFANRHFSA-N 481.350 4.493 0 40 JIAB CC1(C)NC(=O)N(CCCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)C1=O 14141846 DBRILQQAOJWOTA-UHFFFAOYSA-N 476.455 4.007 0 40 JIAB CC(C)CN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2F)c1=S)[C@@H]1CCS(=O)(=O)C1 14262778 FKNJKYKFCGNUHK-LJQANCHMSA-N 492.617 4.451 0 40 JIAB CCS(=O)(=O)N(C)c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 14400132 WLZMUAXEVVFZMK-UHFFFAOYSA-N 461.436 4.443 0 40 JIAB Cc1ccc(CN2CCN(c3cccc4c3C(=O)N(Cc3nc(C)cs3)C4=O)CC2)c(C)c1 15000457 ZNDNSKSOHVEODY-UHFFFAOYSA-N 460.603 4.187 0 40 JIAB Cc1cc(OC[C@H](O)CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)c(C(C)C)cc1Cl 15505999 GKQTYXRBWPLSIE-CMJOXMDJSA-N 466.912 4.257 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@H](C(=O)C(C)(C)C)[C@@H]2C1=O 16001872 QYHBXRKBQHUVCN-CBPXPLCBSA-N 464.949 4.479 0 40 JIAB Fc1ccc(-c2nn(CN3CCN(c4ccccc4F)CC3)c(=S)n2C[C@H]2CCCO2)cc1 16077996 RIVYTSRYVLBCEI-HXUWFJFHSA-N 471.577 4.318 0 40 JIAB COc1ccc(OCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2-c2ccccc2)cc1 16246259 NORIVNIRUBZWQR-UHFFFAOYSA-N 471.542 4.384 0 40 JIAB COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2cc(C)c(C)cc12 16631366 NXBBSYYBCBEITB-NRFANRHFSA-N 451.519 4.090 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCC)nn32)ccc1O 17307172 VTZCWDPHCLQNJS-OAQYLSRUSA-N 481.578 4.431 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 19856117 KDOJYNFJNFGERC-UHFFFAOYSA-N 465.575 4.045 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1Cl 20006159 GAHFZJWKMJCWNA-FQEVSTJZSA-N 462.930 4.016 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 20036857 ZXERMQVHFWQQJC-MRXNPFEDSA-N 450.988 4.404 0 40 JIAB CC(C)c1ccc(N(CC(=O)N2CCN(c3ccccc3F)CC2)S(=O)(=O)c2ccccc2)cc1 20061114 PQZYSQBYWMDXMR-UHFFFAOYSA-N 495.620 4.493 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 20489489 QTINXXJFKXVXTC-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB COc1ccc(NC(=O)CSc2nccnc2N2CCN(c3ccccc3)CC2)cc1Cl 21657162 PMHNVCUJESSZIX-UHFFFAOYSA-N 469.998 4.196 0 40 JIAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)c3cccc(F)c3)cc(=O)n21 21797582 RTUBFKYTKYBPKJ-UHFFFAOYSA-N 451.527 4.231 0 40 JIAB CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(OC)cc2)c1 22678337 HJYMUCVJPZJNSS-UUOWRZLLSA-N 495.601 4.279 0 40 JIAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3ccc(Br)cc3)ccc21 28206584 HLAQQJZKEAJGOU-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB COc1ccc(CSc2nnc(Nc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1OC 28538486 POPWIYVYWQWQQS-UHFFFAOYSA-N 452.458 4.247 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cccc(C)c3n2)cc1 33026306 WPKDJAIPQSNRQB-UHFFFAOYSA-N 494.598 4.054 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]2ON=C(c3ccc(Cl)cc3Cl)[C@H]42)cc1 33821744 WAIRFQFSKLYDKH-KFUHUQEASA-N 469.324 4.371 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 38753193 ZUGZFFZKYAWBKN-NTKDMRAZSA-N 450.560 4.137 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(N2CCCS2(=O)=O)cc1 40005048 KLBYVVCYEFBJPE-UHFFFAOYSA-N 467.513 4.488 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)c(OC)c1 57316050 ZRSKQQNRTKIJOK-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB CC[C@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)c1ccc2sc(C)nc2c1 57730931 ARYCOCUWJZSSKU-MRXNPFEDSA-N 454.502 4.315 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O 64774725 VHVIPOFJGHYSFC-UHFFFAOYSA-N 488.367 4.086 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2oc3ccccc3c21 67292053 MQCRCKXONUEERQ-UHFFFAOYSA-N 483.524 4.108 0 40 JIAB O=C(Cn1c(-c2cccs2)noc1=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 71826654 HLZUOUQEIGAEFG-MRXNPFEDSA-N 454.895 4.189 0 40 JIAB O=C(O)c1ccc(Br)c(NC(=S)NC(=O)c2ccc(Br)cc2)c1 85342750 RWTSPMZXSHFKQQ-UHFFFAOYSA-N 458.131 4.037 0 40 JIAB CC(=O)Oc1cccc2c1N1[C@@H](C=C2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H]1C(=O)c1ccccc1 101088896 ABRSXJXOKZLPEM-WVAUJHLCSA-N 492.531 4.193 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5ON=C(c6ccc(Cl)cc6Cl)[C@H]54)[C@H]3C2=O)cc1 103023327 WAIRFQFSKLYDKH-POQOAFDUSA-N 469.324 4.371 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1 107977882 JPCJPRZSJRYQDB-UHFFFAOYSA-N 451.759 4.351 0 40 JIAB CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 118929144 NHHVQEFHQTULER-XTCNUDAYSA-N 486.605 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c2C)cc1 222689028 ZTOFDPXFCCENCH-GOSISDBHSA-N 466.559 4.366 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)CCc2ccccc2)cc1OC 222766321 NVYKYNRSJZAYKL-JOCHJYFZSA-N 474.601 4.413 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccn(C3CCCCC3)c2)N1CCCN1CCOCC1 223205700 CYUFAUBXDPDCMY-BJKOFHAPSA-N 453.656 4.083 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccc(C)cc2)cc1 223994172 HDWZWJIDVKVIHN-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(OC)cc1 225325503 CRGYLKHIAGZLGP-VWLOTQADSA-N 468.594 4.339 0 40 JIAB O=C1O[C@@H](C(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)Cc2ccccc21 225496980 SZWAKKRTOSBQNB-LJQANCHMSA-N 455.392 4.417 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)s1 225723954 WXJMEVGYFAIUQN-UHFFFAOYSA-N 496.611 4.022 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)cc1C 226057963 ANTMXZYUBZPEAY-UHFFFAOYSA-N 469.401 4.032 0 40 JIAB CCCCCOc1ccc(N2C(=O)C[C@@H](SC(=S)N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 227003778 UHASNIMCJOYOFR-TXPKVOOTSA-N 450.626 4.015 0 40 JIAB O=C(O)CCN(CCc1cccc(Cl)c1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 257216380 CUICUFGRSPNGIY-UHFFFAOYSA-N 453.848 4.255 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2[C@H]3CCCC(=O)N[C@@]3(C)C[C@H]2Cc2ccccc2)c1 257221087 DNKKVBIGHHPLJJ-QQNWGBJXSA-N 456.590 4.124 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2c2ncc(C(=O)O)c(COc3ccc(F)cc3)n2)c1 257277813 NZNDOJSDJOTYKO-OAQYLSRUSA-N 453.470 4.252 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccccc1 260763851 IFOHZRRNUSCZKX-SBUREZEXSA-N 458.530 4.334 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 408627240 YQPOHJUZBUQDBV-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1 408665759 XAYKHHXMXZBFNB-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2Cl)cc1 408666718 OWBIBBJNLUELMR-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2C)cc1C 409409599 IOUNEFRGNHTSGV-UHFFFAOYSA-N 452.532 4.071 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3)CC2)cc1OCCCn1ccnc1C 585273243 YPVISIISNGGYDW-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c1 1549167920 RXPQFIXFJMPJFC-RUZDIDTESA-N 473.617 4.159 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCN(C(=O)CCN2CCCC2)Cc2ccccc21 2037912798 IXDQKNYNALSEAS-UHFFFAOYSA-N 470.702 4.242 0 40 JIAB COc1cc(S(=O)(=O)N(Cc2ccc(C(C)C)cc2)Cc2cccs2)ccc1-n1cnnn1 934109 HSOWHUYCPXQKFY-UHFFFAOYSA-N 483.619 4.247 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)cc2)cc1 959985 OZJLVWAOWBGMHS-UHFFFAOYSA-N 475.932 4.421 0 40 JIAB COc1ccccc1C(=O)N1CCN(c2ncnc3c(-c4ccc(Cl)cc4)nsc23)CC1 1370859 GKGCMOYGCQGFAI-UHFFFAOYSA-N 465.966 4.378 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3O2)sc(C(=O)Nc2ccccc2)c1C 1464697 IIZZMISFZVMZSU-SFHVURJKSA-N 466.515 4.264 0 40 JIAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)cc2)cc1OC 2098501 DTMSEZQLPZFLGE-XMMPIXPASA-N 457.482 4.304 0 40 JIAB biogenic COC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CCCCCC2 2107206 FESFUDJQDQRVJQ-HOTGVXAUSA-N 471.648 4.172 0 40 JIAB biogenic CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1Nc1ccccc1C(=O)Nc1ccc(OC)cc1 2396363 SWXFVJXZQQWOSF-UHFFFAOYSA-N 486.532 4.460 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)c1 2433000 RIVHGEMREWWQQJ-UHFFFAOYSA-N 450.520 4.238 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)c(OC)c3)c3ccc(F)cc3c2=O)cc1 2690699 HVLDNTMMEDLDHZ-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB O=C(CCc1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O)Nc1ccc2c(c1)OCO2 3353714 AOPYCSYRNGFQHT-UHFFFAOYSA-N 461.905 4.398 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)COc2ncnc3scc(-c4ccc(F)cc4)c23)c1C 3457584 AMBOKGUROGOXDX-UHFFFAOYSA-N 464.522 4.248 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)N[C@@H]1CCCc2ccccc21 3519322 XDYGICSCMJJUEE-JOCHJYFZSA-N 481.581 4.319 0 40 JIAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6136701 CCUSVQFSQAFQLP-UHFFFAOYSA-N 474.542 4.060 0 40 JIAB Cc1cc(C)n2cc(CSc3nnc(SCc4cn5c(C)cc(C)nc5n4)s3)nc2n1 8670816 DWTDZQWVWWKWIL-UHFFFAOYSA-N 468.637 4.442 0 40 JIAB Cc1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1S(=O)(=O)NCc1ccccc1 8736133 YKUBLFPWSZGRPY-UHFFFAOYSA-N 463.563 4.051 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1 8768517 RHGHWWKIOJFDON-UHFFFAOYSA-N 471.542 4.295 0 40 JIAB CN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccc5c(c4)OCO5)cc2)N3)C1 8817433 XXMFWYRWOZKPIB-OAQYLSRUSA-N 463.515 4.113 0 40 JIAB O=C(Cc1csc(SCC(=O)Nc2ccc(F)cc2)n1)NCc1c(F)cccc1F 8852137 HHGKOPOYAOQMQH-UHFFFAOYSA-N 451.495 4.150 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CCCCC2)cc1 8883805 AJUVJCWKGRCVER-UHFFFAOYSA-N 455.609 4.265 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1ccc(OCC)cc1)S2 9239063 BLMPRRMJPPIUTD-SFTDATJTSA-N 453.568 4.036 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@H](c3ccccc3)C2)c1 9349073 LBPIEQYLSYPKFB-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB Cc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9380883 SXRILSYTBYCSQO-DEOSSOPVSA-N 483.615 4.215 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1cccnc1SCC(=O)N[C@H](C)c1ccccc1)c1ccccc1 9403418 WIAVCABVSMULRG-RTBURBONSA-N 477.586 4.085 0 40 JIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 9645829 NYUAFVAQRZNZPY-UHFFFAOYSA-N 477.007 4.366 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 9662402 XZXMLLIAKGSQNM-AWEZNQCLSA-N 471.000 4.069 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)cc1 9690829 SYPHYZUCMDUJIT-UHFFFAOYSA-N 491.972 4.288 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)sc2c1CCCC2 9713575 GQVNCOUUNLLTEU-UHFFFAOYSA-N 466.607 4.498 0 40 JIAB O=C(CSc1ncnc2sccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9730977 LQMCCKQMSULGMG-UHFFFAOYSA-N 454.499 4.278 0 40 JIAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCc1cc2c(cc1Br)OCO2 9780573 HKYLOAWHELSMPH-UHFFFAOYSA-N 496.427 4.031 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nc2ccccc2c1=O 9798618 QCFDITOGZPBWAZ-CVEARBPZSA-N 450.564 4.224 0 40 JIAB C[C@H](NC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)c1ccccc1 9831440 JQRDYBLZRCBQGM-SFHVURJKSA-N 469.520 4.042 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)o1 9884061 HMIZNQONHFFVBK-UHFFFAOYSA-N 486.619 4.259 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccccc1SC[C@H]1CCCO1 9949930 ZPEDHOWAHPYYQM-GOSISDBHSA-N 490.647 4.393 0 40 JIAB COC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 10273869 UKJCYLGIMFVJLL-UHFFFAOYSA-N 480.542 4.434 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)c1 10325776 SCTJSGJEEYWDIG-INIZCTEOSA-N 452.532 4.096 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2ccc(Br)cc2)cc1 10541240 DHGBPAYVOQROQU-QGZVFWFLSA-N 465.413 4.211 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 12488778 SMKBTKPNJIQKES-QHCPKHFHSA-N 481.618 4.454 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4ccccc4n3)ccc2OC)cc1 12526031 ULQAHNNRIKQFIB-UHFFFAOYSA-N 463.515 4.305 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H]2c4ccccc4OC[C@@]2(C)CS3)cc1 12583096 SKQPUMUIUOAOJU-CPJSRVTESA-N 496.610 4.362 0 40 JIAB CCCCN(C)C(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 12743381 LWQMEJONPNSCPO-SQJMNOBHSA-N 454.567 4.455 0 40 JIAB O=C1CC(=O)Nc2cc(S(=O)(=O)Nc3cc(Cl)ccc3Oc3ccccc3)ccc2N1 12750428 LGMROXAIJLQJPL-UHFFFAOYSA-N 457.895 4.214 0 40 JIAB COC(=O)[C@H](c1ccccc1Cl)N1CCN(C(=O)c2sc(-c3ccccc3)nc2C)CC1 12791839 SLSKQVBXANPQKM-FQEVSTJZSA-N 469.994 4.444 0 40 JIAB CC(C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCCC1 12885419 VAIKMUSEBVTDCK-OHSXHVKISA-N 498.627 4.228 0 40 JIAB biogenic O=C(NC1CC1)c1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)c1 12938570 BWTOSNPVEOPBPV-VWLOTQADSA-N 484.531 4.179 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)C2CC2)cc1 13120929 HSCKRPSXBOBPFV-UHFFFAOYSA-N 463.534 4.464 0 40 JIAB O=C(NCCCC[C@H]1CCCN(C(=O)c2ccc(Br)cc2)C1)C(=O)Nc1ccccc1 13370701 VQTSXUKXHJWJQC-SFHVURJKSA-N 486.410 4.227 0 40 JIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1N1CCOCC1)OCO3 13503616 BUPFPNLJRZMFBJ-UHFFFAOYSA-N 451.548 4.093 0 40 JIAB CCCCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1 13507413 UJPWEQWDPOYFQS-QFIPXVFZSA-N 459.974 4.092 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 13647532 UIEXQCVEQAOBQD-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 13648842 AYSFYLBQQYSZQW-UHFFFAOYSA-N 462.921 4.182 0 40 JIAB COc1ccc(N(CC(=O)N(C)Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 14302570 SSLHLHCSUISHOQ-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB C[C@@H](OC(=O)c1ccccc1OCc1ccc(Cl)cc1)C(=O)Nc1sccc1C(N)=O 15856732 YAJLUMOJPBFTLZ-CYBMUJFWSA-N 458.923 4.263 0 40 JIAB CCCCCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)s1 16097377 XBGFEALEKVIBKO-UHFFFAOYSA-N 474.608 4.357 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2ccccc2OCc2ccccc2)n2ncnc2N1 17086336 PYQWCHXGTGHCMD-VWLOTQADSA-N 451.530 4.462 0 40 JIAB COc1ccc([C@H]2CC(=O)c3cn4nc(SCC(=O)c5ccccc5)nc4nc3C2)cc1OC 19816522 CRZRRDHEIMUBLN-QGZVFWFLSA-N 474.542 4.029 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N(C)Cc3ccc(Cl)cc3)cc2)cc1OC 20483146 KXQGGKOMXPFSTO-UHFFFAOYSA-N 488.993 4.455 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 20574034 INULRQMBUUBOAQ-SANMLTNESA-N 475.545 4.306 0 40 JIAB O=C(CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12)NCc1ccc(F)cc1 21053057 ZWRSFQOMKUEWCA-JOCHJYFZSA-N 458.518 4.207 0 40 JIAB COc1cc(C(=O)Nc2cccc(F)c2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254442 VCDOHSGARQZEOI-UHFFFAOYSA-N 476.501 4.201 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc(F)c(Cl)c1 23109061 VJOOBTXUFSIFRX-UHFFFAOYSA-N 473.917 4.144 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)NCCCN3CCCC3=O)nc2-c2ccc(C)cc2)cc1 25423045 DZJSABZVSLQCMN-UHFFFAOYSA-N 475.618 4.043 0 40 JIAB COC(=O)[C@H](NC(=O)c1nn(-c2ccccc2Cl)c2c1Cc1cc(OC)c(OC)cc1-2)C(C)C 32093553 AFGNOBOCIYWETA-OAQYLSRUSA-N 483.952 4.042 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2ccccc2n1CCC(C)C 32950401 WKDZADGWKNVCKV-UHFFFAOYSA-N 490.651 4.072 0 40 JIAB COc1cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c([N+](=O)[O-])cc1OCc1ccccc1 33378860 KKQXCQIPSZWXMZ-VCHYOVAHSA-N 477.429 4.278 0 40 JIAB COc1ccc(/C=C2/N=C(SCC(=O)NC(=O)NC(C)(C)C)N(c3cc(C)cc(C)c3)C2=O)cc1 33653921 WGOQANGJOFQCIN-KGENOOAVSA-N 494.617 4.413 0 40 JIAB O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 37210501 MPUZIJQSBMZRHT-KXBFYZLASA-N 451.013 4.094 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2cc(Br)ccc2O)n1C 38178443 WJJHSMBHEVOIFP-UHFFFAOYSA-N 451.321 4.129 0 40 JIAB CC(C)Oc1cccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 38752709 TZHVWEDXNDSHJW-UHFFFAOYSA-N 483.005 4.125 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473123 PSCJFVUVPNPJCT-UHFFFAOYSA-N 468.340 4.465 0 40 JIAB COc1cccc(/C=C/C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)c1OC(F)F 57994149 GFJGQZFCTMBAAJ-VQFGERMISA-N 466.912 4.153 0 40 JIAB CCOc1ccc(-c2noc(CCC(=O)N[C@H](C)c3cc(F)ccc3N3CCN(CC)CC3)n2)cc1 68822110 ORMMSOHCRWTIDD-LJQANCHMSA-N 495.599 4.226 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H]1COc1nccc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)n1 72203537 SSPZFHMZZISELB-MSOLQXFVSA-N 478.590 4.033 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 84459782 OHKJEEGHDBQEML-UHFFFAOYSA-N 464.573 4.328 0 40 JIAB O=C(CSCC(=O)c1ccc(Cl)cc1)NC[C@H](c1ccccc1Cl)N1CCOCC1 84501632 BYCJPHCNLBPNFR-HXUWFJFHSA-N 467.418 4.099 0 40 JIAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCc5cccnc5)CC[C@]4(C)[C@H]3CC[C@@]21C 85889186 NHESOHMXNSEJIW-DPPWAZSOSA-N 475.633 4.398 0 40 JIAB COC(=O)[C@@H]1Oc2cc(C)oc(=O)c2[C@H]1c1cccc(OC)c1OCc1ccccc1Cl 96335779 MBSCEYMPZIIPRO-DENIHFKCSA-N 456.878 4.255 0 40 JIAB COC(=O)Cc1c(C)c2ccc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)cc2oc1=O 100763012 RMTAUPVSKNEQNW-CALCHBBNSA-N 487.549 4.053 0 40 JIAB COc1ccc2[nH]c3c(=O)n(Cc4ccc(C(=O)NCc5ccco5)cc4)c(=S)[nH]c3c2c1 100891404 WECYCAIISNFRIB-UHFFFAOYSA-N 460.515 4.120 0 40 JIAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1Cl 102086715 NVADWSBNDSMZMX-RDKSSNIBSA-N 460.961 4.251 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 102418924 WZAPWOPSUNHVFW-DQCONPEVSA-N 489.410 4.418 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@H]3C2=O)sc(C)c1C 102912230 JUJAPQYUNVFBIH-QHAWAJNXSA-N 462.527 4.203 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2Cl)cc1 107897836 HGNQXYFJPMFRJB-KRWDZBQOSA-N 488.993 4.083 0 40 JIAB COc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(I)c1OC 108105036 GOMWPRFLMPFQFQ-UHFFFAOYSA-N 460.651 4.002 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1OC 216460118 OAMSKLHWJDCMPC-KRWDZBQOSA-N 478.636 4.388 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 222647295 XLVVWCGKSSXJPU-KRWDZBQOSA-N 482.990 4.489 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(C(F)(F)F)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 222983968 PBVMTVZZSBWCEU-HNNXBMFYSA-N 454.514 4.228 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1 223083265 RQGJODMHHVBJJP-DEOSSOPVSA-N 450.966 4.495 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 224120125 JGRACGICYXYPHE-HNNXBMFYSA-N 465.363 4.299 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)c(OC)c1 224795888 LTFVNJZFHSZPNQ-BJKOFHAPSA-N 457.559 4.462 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224846596 CGPLHIUCTKGGKC-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB CC1(C)C[C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c2ccccc2O1 225342180 QRUUFGAHXMEYNY-HNNXBMFYSA-N 478.983 4.025 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 225640572 NCSMTEKPFWJODQ-QHCPKHFHSA-N 478.976 4.387 0 40 JIAB C[C@@H](NC(=S)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1)c1ccccc1 225962125 UCDKGCOAJXXJHQ-CQSZACIVSA-N 478.632 4.407 0 40 JIAB COc1ccc(C(=O)Nc2c(C)cc(Br)cc2C)cc1S(=O)(=O)N1CCCC1 226045129 RIBQNMPAXFPMGF-UHFFFAOYSA-N 467.385 4.111 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C[C@H]2CCCO2)c2nc3c(C)cccc3s2)cc1 248025303 NSTGQAWRXNYGIL-TZIWHRDSSA-N 499.658 4.278 0 40 JIAB CC1(C)Oc2cc(O)ccc2[C@@H]2O[C@@H]3CCCN(Cc4ccccc4OCC(=O)O)[C@@H]3C[C@H]21 257208486 BMJNGSRGCKYTNF-SMISUXHESA-N 453.535 4.137 0 40 JIAB COc1cccc(-c2cc(C(=O)N3[C@@H](Cc4ccccc4)[C@@H]4C[C@@]5(C)[C@H](CCC[C@@H]35)N4)[nH]n2)c1 257224560 FCHIRGCQNXWXAA-SVNGMSFNSA-N 456.590 4.442 0 40 JIAB O=C(c1cccc(Cn2ccnc2)c1)N1CCC2(CC1)C[C@@H](Oc1ccccc1Cl)CO2 257247298 IYIPTLDUBHKPDO-OAQYLSRUSA-N 451.954 4.428 0 40 JIAB CCN1CCC[C@@H]1CNC(=O)C1(Cc2ccc(-c3cc(F)ccc3OC)cc2)CCOCC1 257253921 KAWFNPWJTVMZMH-HSZRJFAPSA-N 454.586 4.441 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)cc1 260759301 ACKPPKDPSNOAAE-YADARESESA-N 452.576 4.064 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408553789 BFJNIEBBAKOBKJ-UHFFFAOYSA-N 455.001 4.254 0 40 JIAB O=C(NC1CCCCCC1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408582801 FDMWBDMOMBFAIZ-NRFANRHFSA-N 479.440 4.178 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 408629550 DFGASUHHBWJRJU-INIZCTEOSA-N 486.977 4.373 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cl)cc1 408647011 JEJUEVUGISBREK-ZNHHMURHSA-N 495.362 4.287 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5C)C4)cc3C)C(=O)[C@H]2C1 408659248 KIOVDAFQLIRISL-HJNYFJLDSA-N 472.541 4.108 0 40 JIAB Cc1ccc(C(C)C)c(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4cc(C)on4)CC3=O)cc2)c1 408664476 QPILIAZWPXUOBK-LJQANCHMSA-N 491.544 4.742 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3F)c(C)c2)cc1 408675046 PSYIETUNFHCERP-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 408705742 MPWXQMOPZBPENU-UHFFFAOYSA-N 493.629 4.418 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(C)cc2)cc1 409062231 QEPVIGHQQNJYEM-SCXNTYLCSA-O 456.566 4.143 0 40 JIAB CC[C@@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 409108669 YHKOCUHKLJYHRQ-JDTFSJQSSA-N 472.357 4.233 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2C)C(C)C)cc1 409157425 JERPCKKRYWZHBR-HXUWFJFHSA-N 455.559 4.121 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc(OC)cc2OC)cc1 504205037 VUVNSUMJMLJMSK-UCGXPXSYSA-N 454.567 4.019 0 40 JIAB biogenic CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)Cc2csc(C)n2)Cc2ccccc21 643581407 QGSBLLAMUYUDSL-UHFFFAOYSA-N 491.661 4.067 0 40 JIAB CC(C)(C)OC(=O)N1CCC(c2cc(=Nc3ncc(C(=O)NC4CCCCC4)s3)[nH][nH]2)CC1 2037834894 DVPWADUUBASTHD-UHFFFAOYSA-N 474.631 4.209 0 40 JIAB O=C(Nc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cnn1-c1ccccc1Cl)c1ccco1 644284 IHAVGQKUYOPFNE-UHFFFAOYSA-N 493.926 4.473 0 40 JIAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc5c(cc4nc3Cl)OCCO5)C2)cc1 644942 MIAIBXYLLZJMLN-LJQANCHMSA-N 457.939 4.079 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccco1 873121 QPKCCUNAYJAIQI-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc3c(C)cc4cc5c(cc4n23)OCO5)c1 877515 ZGOVEZLZJNIITO-UHFFFAOYSA-N 480.546 4.448 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc(CC)ccc3[nH]c2=O)cc1 914076 NYQJKSBBWXVHGY-UHFFFAOYSA-N 494.569 4.251 0 40 JIAB Cc1ccc(CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccco2)cc1 1373382 NUQNAMBOHWZXHS-UHFFFAOYSA-N 468.561 4.284 0 40 JIAB C[C@@H](C(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2331124 OBTOTBSUBPXLHS-YCRPNKLZSA-N 463.331 4.339 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3OC)n2C)sc2c1CCCC2 2652775 GUZJKDUHCFVWAJ-UHFFFAOYSA-N 486.619 4.339 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)cc1OC 2664873 LMAKZWWQFLTARE-UHFFFAOYSA-N 464.547 4.261 0 40 JIAB Cc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@H]3C)c(C)c1 3278497 QRHHFWGDSVJPNP-GOSISDBHSA-N 478.568 4.023 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OCCOc3cccc(C)c3)cc2)cc1 3416029 MGHZVWBPHLCQHG-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1cccc(NC(=O)c2ccccc2N(C)C(=O)CCC(=O)N2CCc3ccccc3C2)c1 3476467 YZDHBDKLYKQXCO-UHFFFAOYSA-N 471.557 4.275 0 40 JIAB Cc1ccc([C@H](C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3614930 FJDSRDGJLCIQEZ-NZHJDXKMSA-N 486.524 4.347 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3sccc3C(N)=O)nc3ccccc32)cc1 8746357 ZYBRCDFRJHBQNC-UHFFFAOYSA-N 452.561 4.315 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 8895072 ODLULHKULNBXFU-VWLOTQADSA-N 463.603 4.079 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc(OC)c1OC 9089721 YSODALOSMVWLOW-QFIPXVFZSA-N 476.460 4.411 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccco1 9117915 NVIBULYIDSUQBP-KRWDZBQOSA-N 465.560 4.400 0 40 JIAB COCCCN1C(=O)NC(=O)/C(=C2\C[C@@H](c3ccc(Cl)cc3)Sc3ccccc3N2)C1=O 9129899 RFXYYUHOPXJTSU-BWHWTHMTSA-N 471.966 4.358 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2F)cc1 9238036 JYUMGIINQOUMHW-SFTDATJTSA-N 461.522 4.491 0 40 JIAB O=C(CSc1nnnn1-c1cccc(F)c1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9349530 JIUQGDCYFJATEF-INIZCTEOSA-N 470.580 4.394 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390906 ICNQFESUWVJKKS-PYMPDBRZSA-N 496.677 4.397 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1 9393922 WRHOWYBZNWALGU-JOCHJYFZSA-N 493.610 4.400 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 9407641 ZUUBNLHRPQOOTA-JLMWRMLUSA-N 478.408 4.301 0 40 JIAB CCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OC 9409191 SNAWCWDHKHDGIT-RUZDIDTESA-N 465.550 4.288 0 40 JIAB CCOCCCNC(=O)c1c(N)n(-c2ccc(N(CC)CC)cc2)c2nc3ccccc3nc12 9424101 NWCKWDTXYUETFQ-UHFFFAOYSA-N 460.582 4.159 0 40 JIAB COc1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)c(OC)c1 9447704 FYYCZJDNVCMHFU-UHFFFAOYSA-N 468.513 4.275 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCc2ccc(OC)c(OC)c2)ccc1C 9546276 PXPXOIMOLCAKGB-UHFFFAOYSA-N 484.574 4.393 0 40 JIAB CCOCc1c(C(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCC3)c2)oc2ccccc12 9594824 FROHCNCOKJZHBQ-UHFFFAOYSA-N 472.563 4.405 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9596593 XDBYYUWESVVISO-UHFFFAOYSA-N 481.622 4.104 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)n2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 9601344 DJXSCVZUCIXKLI-OAQYLSRUSA-N 466.611 4.168 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2)n1Cc1ccco1)C(=O)N1CCN(c2ccccc2)CC1 9606582 XWPMJPFTSGFAFV-HXUWFJFHSA-N 473.602 4.416 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1 9664648 PVOVEZLQKLNCLL-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4ccc(F)c(Cl)c4)CC3)CC2=O)cc1 9667486 LYYJDVOHQBTRMK-KRWDZBQOSA-N 457.933 4.018 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)nc2cc(S(N)(=O)=O)ccc21 9670065 CEVSTYAUPYEQGY-SNVBAGLBSA-N 473.407 4.130 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)CC1 9873503 MYLGHLMBHDSSJG-UHFFFAOYSA-N 489.601 4.036 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)N(Cc1ccco1)C1=CCCCC1 10200428 MPIZTAYKVMELBE-UHFFFAOYSA-N 479.606 4.276 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(N(C)C)cc3)c12 11696138 PNNVXELISKBPIZ-NRFANRHFSA-N 489.601 4.085 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)cc1 12137115 ADNJWYPGAZMGOH-UHFFFAOYSA-N 483.615 4.427 0 40 JIAB O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 12262176 DRWUIQBLTIOBGZ-UHFFFAOYSA-N 483.615 4.044 0 40 JIAB COc1ccccc1Nc1nc(N)nc(CSCc2nc(-c3ccccc3Cl)no2)n1 12528203 NCKOVFMKYUOSBD-UHFFFAOYSA-N 455.931 4.343 0 40 JIAB CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)s1)C1CC1 12776179 GXZPTBHDUVHTJO-SNVBAGLBSA-N 455.403 4.325 0 40 JIAB C[C@@H](Sc1nnc(CCC(N)=O)n1Cc1ccco1)C(=O)Nc1ccc(Oc2ccccc2)cc1 12879175 FDBAQSFOVOCIJW-QGZVFWFLSA-N 491.573 4.249 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1 12991311 DNQZQGKZLLBMIP-UHFFFAOYSA-N 496.361 4.068 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)cc1OC 13026296 NZMURRLPLHQKFL-QHCPKHFHSA-N 452.507 4.332 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OC)cc2F)sc2c1CC(C)(C)NC2(C)C 13109459 IRWNPGGOSQPFJW-UHFFFAOYSA-N 492.569 4.027 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)Cc2ccco2)cc1 13115305 XPIXZESMLUNDGP-UHFFFAOYSA-N 467.591 4.408 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccccc3)o2)cc1 13127908 LEIGPGQYKNCIBG-UHFFFAOYSA-N 488.569 4.449 0 40 JIAB CCC[C@@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499500 FDPXDOFONXNJIV-DEOSSOPVSA-N 494.640 4.371 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)C1 13580693 KSWKRNKCQPUWRM-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(NC(C)=O)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 13585367 HOHSNLBLLPEBQR-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 13677504 NUZNALYKLTYLJQ-AWEZNQCLSA-N 457.379 4.183 0 40 JIAB O=C(OCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1)c1ccc(Cn2cccn2)cc1 14018041 DIZXJMDHVGHQML-DEOSSOPVSA-N 453.498 4.255 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)OC(=O)c4ccc(-n5cncn5)nc4)cc3)sc2c1 14251352 DOJAIJVFSFKFAV-INIZCTEOSA-N 484.541 4.431 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)c2)cc1F 15388666 IVWGGUVQYNKJKM-UHFFFAOYSA-N 489.956 4.299 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 15421733 IPCPKGJHOPUJQP-UHFFFAOYSA-N 471.966 4.128 0 40 JIAB Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4cccc(Br)c4)c3)nc2s1 15772073 RQPDQWDPTBWBIV-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccccc4n3)cc2)cc1 15787085 CZYHKTFBZHFFEA-UHFFFAOYSA-N 472.501 4.023 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)cc1 16022522 QZGKFVBLFPWNLP-UHFFFAOYSA-N 454.592 4.219 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCN(c4cccc(C)c4C)CC3)cc2)cc1 16293302 GCOWGMUUYXCUDX-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19569178 IRJOCCCKGNUVGQ-VWLOTQADSA-N 454.578 4.394 0 40 JIAB Cc1ccc(F)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931064 NEWCJTWRCLOGDW-NRFANRHFSA-N 491.382 4.425 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(NC(C)=O)cc3)n3c2nc2ccccc23)cc1 19962213 QVMRQXDTYQAFMB-RUZDIDTESA-N 497.555 4.163 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1OC 20023683 BCLDXZYTBOPGAF-GOSISDBHSA-N 474.623 4.125 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22313054 LABCMJLPWGIPQO-QFIPXVFZSA-N 468.575 4.167 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 22429087 SDBRKEWXCCQPMM-UHFFFAOYSA-N 456.539 4.125 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2N2CCC3(CC2)OCCO3)cc1C 22573962 SBBDDONFHVWRAH-UHFFFAOYSA-N 456.539 4.167 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1 23110617 CJXVVXWNDAAWSD-VEDPWSRISA-N 460.640 4.011 0 40 JIAB O=C(Nc1ccc(Br)cc1Br)[C@H]1CC(=O)N(c2ccccc2F)C1 23224140 CMUMKTFPOURLBU-JTQLQIEISA-N 456.109 4.342 0 40 JIAB O=C(Cc1csc(-c2ccccc2Cl)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 23330997 VTEHYIAIXRRWTP-UHFFFAOYSA-N 461.996 4.429 0 40 JIAB Cc1ccc(S(=O)(=O)C2(C(=O)Nc3nnc(Cc4ccccc4)s3)CCCC2)cc1C 24771551 NUQIZZXWNZWMQD-UHFFFAOYSA-N 455.605 4.471 0 40 JIAB O=C(c1cccc(OC[C@H]2CCCO2)c1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 26361187 ZHMKBKBVVSBRLD-XMMPIXPASA-N 463.603 4.326 0 40 JIAB CN(C)S(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)c1ccccc1F 30866799 BCRYTUPDMMVKEW-XMMPIXPASA-N 481.593 4.446 0 40 JIAB Cc1nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCCO5)CC3)ccc2n1-c1ccccc1 32744555 ROLNSRGGLBOKCG-UHFFFAOYSA-N 468.557 4.063 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H]2CC(=O)N(c3ccc(C)c(F)c3)C2)cs1 32903190 WCDBULUVTFAEII-KRWDZBQOSA-N 497.548 4.380 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3ccc(C)c(C)c3)C2=O)cc1OC 33474541 AQXIUHUAMWEXOS-HYARGMPZSA-N 468.575 4.106 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 35062671 IVMHYACNCQQRSH-OYDLWJJNSA-N 466.578 4.500 0 40 JIAB COc1ccc(Cn2cnc3c4ccccc4n(CC(=O)Nc4ccccc4F)c3c2=O)cc1 35399678 RSFILJKVBKPWCR-UHFFFAOYSA-N 456.477 4.186 0 40 JIAB Cc1ccc2[nH]c(CSc3nnc(NC(=O)[C@H](C)Oc4ccccc4)s3)cc(=O)c2c1 41078243 LECAHSPGLUYKBJ-AWEZNQCLSA-N 452.561 4.386 0 40 JIAB CCOc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(Cc3ccccc3)CC2)c1 57222878 QLDUAIVKVVZOET-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)cc1C 57491300 DJCWFBSEUWDFQN-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccc2c(c1)OCCCO2 64986885 SNRNOOIKYYIRID-HXUWFJFHSA-N 464.591 4.412 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1 70691839 WENNXORDXYGDTP-WULFDVMBSA-N 490.725 4.437 0 40 JIAB biogenic CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@H](C3=C(C)C)[C@@H]2C1=O 100469586 ZOWFYCUQIGXTKQ-QVAFBQAKSA-N 451.350 4.159 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN12 104192899 KHONFLZAOMSTQJ-GPJHCHHRSA-N 489.453 4.467 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O[C@@H](C(=O)c1ccccc1)c1ccccc1 108464268 AIBVUGKLJRPSSH-KSFYIVLOSA-N 457.935 4.174 0 40 JIAB O=C(COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl)Nc1ccc(F)cc1 144641560 GPAMDGFJIRUYEA-MTJSOVHGSA-N 479.920 4.267 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(C)cc2)cc1 222925038 UTNSXDBYVLHQET-UHFFFAOYSA-N 466.603 4.336 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2 223023235 NKUOYHIHKJFMJB-UHFFFAOYSA-N 496.969 4.040 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1nnc(SC(C)C)s1)S(=O)(=O)c1ccccc1 223193727 WFEBMCLFCUKGJZ-UHFFFAOYSA-N 492.648 4.190 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(Cc2ccccc2)c1C 223720572 RNEFZZGGJFEGHS-DQEYMECFSA-N 462.619 4.474 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223802123 IADMNXXSOAMIQO-INIZCTEOSA-N 465.363 4.137 0 40 JIAB CCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224085681 DFSFDMPUGBAODY-HXUWFJFHSA-N 457.574 4.176 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224152389 CGISOLCNBUEOPL-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@@H](C(=O)Nc1ccc3c4c(cccc14)CC3)O2 224491918 PPCKPKYXIJOJSR-QHCPKHFHSA-N 464.587 4.402 0 40 JIAB COc1ccc(C)cc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224764860 XRLDYPIIJDWVRM-UHFFFAOYSA-N 476.639 4.043 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(C(=O)OCC)c(Cl)c3)ccc21 225729956 NPGGORVGCTWGID-UHFFFAOYSA-N 454.957 4.104 0 40 JIAB CC1=NS(=O)(=O)c2cc(C(=O)N3CCc4cc(Br)ccc43)ccc2N1CC(C)C 225867142 AIGXFKCVMANXKF-UHFFFAOYSA-N 476.396 4.235 0 40 JIAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3cccc(F)c3)CC[C@@H]2O)c1 257251034 JPCSMJSAGHLDQD-YGOYIFOWSA-N 456.558 4.394 0 40 JIAB Cc1cc(C)nc(Nc2cccc(C(=O)N3C[C@@H](c4ccc(F)cc4)[C@@]4(CCCC(=O)N4)C3)c2)n1 257279989 OJAYQEQFPCQXNI-WNCULLNHSA-N 473.552 4.255 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccc2c(c1)CCCC2 260922269 GDNONZYYCMYBMP-SIKLNZKXSA-N 462.999 4.013 0 40 JIAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408562942 SMAKMJAFKVFLFZ-UHFFFAOYSA-N 460.317 4.496 0 40 JIAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl 408635676 GZVILPWPCZVMLS-UHFFFAOYSA-N 475.394 4.104 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408638249 QGTPPRSYGXGOIW-MAUKXSAKSA-N 457.910 4.073 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Br)cc2)cc1 408666672 ONUZYEWESKXWED-UHFFFAOYSA-N 463.328 4.139 0 40 JIAB CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 408730823 IXQQTDOGMKZLPO-JOCHJYFZSA-N 452.532 4.097 0 40 JIAB O=C(Nc1ccccc1Cl)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408969596 QMPMGZBMEAOGLT-UHFFFAOYSA-N 457.777 4.142 0 40 JIAB O=C(O)COc1ccc(Br)cc1/C=C1\SC(=O)N(CCOc2ccc(F)cc2)C1=O 409053255 NRXNLFBMFDMDSD-YVLHZVERSA-N 496.310 4.167 0 40 JIAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 409337155 YFQABSJYVSWBKQ-BBXSYUKCSA-N 479.488 4.246 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc4cccnc34)CCO2)C1=O 643555928 FJCQCGQZVOLWPI-GDLZYMKVSA-N 487.600 4.100 0 40 JIAB O=C1C[C@@H]2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646386 IWCRPVBNGCBGOB-KBPBESRZSA-N 474.526 4.205 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCCc2c(C)cc(C(C)(C)C)cc2C)c1C 1628735418 DSIBFRFKYZZPRF-UHFFFAOYSA-N 458.668 4.472 0 40 JIAB COc1ccc(S(=O)(=O)N2CCS[C@H]2c2cc(Br)ccc2OC)cc1C 629465 AXGAPLUTURFCCI-SFHVURJKSA-N 458.399 4.211 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@H](C)C3)sc3c2CCC3)c(OC)c1 729065 TXVAIBWXXBXKQR-HNNXBMFYSA-N 457.596 4.177 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@H]3CCCO3)c(=O)[nH]c12 782339 JWZYNNCTUWQWMH-RDGATRHJSA-N 488.592 4.302 0 40 JIAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(F)cc4)CC(=O)N32)c1 2157065 LROAAUPURJQDKB-RBJSKKJNSA-N 499.542 4.209 0 40 JIAB biogenic COc1ccc(CNC(=O)c2c(N)n(-c3ccc(OC)cc3)c3nc4ccccc4nc23)cc1 2283090 VHAFITWMODTWBN-UHFFFAOYSA-N 453.502 4.103 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)c3cccc(Cl)c3)c3nc4ccccc4nc23)cc1 2378146 CTBSTRIUJPVIGX-UHFFFAOYSA-N 491.960 4.345 0 40 JIAB COc1cc(C(=O)Nc2ncc3c(n2)C[C@H](c2ccc(Cl)cc2)CC3=O)cc(OC)c1OC 2421517 PNZBZUQRVZVSME-AWEZNQCLSA-N 467.909 4.321 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 2437286 YAJGENICDQHPMS-NRFANRHFSA-N 465.433 4.296 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2ccc3ccccc3c2)cc1OC 2631551 WZIPPAJHBGHVEK-UHFFFAOYSA-N 474.469 4.498 0 40 JIAB COCCNC(=O)/C(=C/c1ccc(-c2cccc(Cl)c2)o1)NC(=O)c1ccc(OC)cc1 2677888 IUWAQOLPSFKYJO-QNGOZBTKSA-N 454.910 4.142 0 40 JIAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCO4)c3ccc(F)cc3c2=O)cc1 2688877 SNROFLXXFIYXPV-UHFFFAOYSA-N 488.471 4.138 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)c1 8862437 DMTDUEXSAXPOLS-UHFFFAOYSA-N 479.587 4.028 0 40 JIAB COc1cc2c(cc1OC)C1=NC(=O)[C@H](C(C)C)N1C(SCc1csc(Cl)n1)=N2 8873489 BBEVBOKKUVKBCI-HNNXBMFYSA-N 450.973 4.362 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2C2CC2)cc1 8897930 JYDDTQBCJIQHNN-UHFFFAOYSA-N 463.563 4.482 0 40 JIAB COc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 8968238 FBHHURSOPYUEQV-FQEVSTJZSA-N 483.608 4.006 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)c1C 9158606 JXAWQQCQBJUVHN-QGZVFWFLSA-N 491.544 4.095 0 40 JIAB Cc1ccc(N2CCN(CCc3nc4cc(NS(=O)(=O)c5ccccc5)ccc4n3C)CC2)cc1 9243435 XLFJJJHEHPHZIK-UHFFFAOYSA-N 489.645 4.047 0 40 JIAB Cn1c(=O)c2c(nc(N3CCC(Cc4ccccc4)CC3)n2Cc2cccc3ccccc23)n(C)c1=O 9291781 STJNNQXKUZDAOS-UHFFFAOYSA-N 493.611 4.094 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C)C3)cc2)cc1 9356475 CHTNIJHFKULDFL-LJQANCHMSA-N 463.559 4.096 0 40 JIAB CCC1(CC)NC(=O)N(CC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)C1=O 9386142 LTGYZIFOKHZOQE-GOSISDBHSA-N 466.969 4.180 0 40 JIAB Cc1cccc2nc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)cc(=O)n12 9468312 RCRGEFQYGQFUHH-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB Cc1cccc(C)c1-n1nnnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 9779182 XSWJRIMPTYWWFC-HXUWFJFHSA-N 453.568 4.478 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CSc3nnc([C@H]4COc5ccccc5O4)o3)c2C)no1 9780178 DNUTVUBFUMGODP-LJQANCHMSA-N 452.492 4.261 0 40 JIAB COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc4c(c3)OCO4)nc2c1 9858108 LGLONHRIUIZVIO-UHFFFAOYSA-N 464.503 4.220 0 40 JIAB CNC(=O)NC(=O)CSc1nc2cc(-c3ccc(C)cc3)sc2c(=O)n1Cc1ccccc1 10093812 QOEPWPGHAYPIHD-UHFFFAOYSA-N 478.599 4.029 0 40 JIAB CS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1 10252621 BVAMPAFDMAJOAO-UHFFFAOYSA-N 457.396 4.219 0 40 JIAB O=C(NCCCN1CCCCC1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 10278556 VDZLOEJEMYPYCA-SANMLTNESA-N 451.636 4.109 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10332783 XAYZYLSBGJKBCD-UHFFFAOYSA-N 496.029 4.063 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N[C@@H]2CCCC[C@@H]2C)c1 11678080 RNLWTNHNAZQGJH-LAUBAEHRSA-N 470.591 4.278 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccc(F)cc2)cc1 12420954 BYFUOAKFUQZYFG-QHCPKHFHSA-N 477.561 4.361 0 40 JIAB O=C(O)C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1 12481625 XKONDZMDNLIGLF-OALUTQOASA-N 493.526 4.064 0 40 JIAB biogenic,in-vitro COc1ccc(N2C[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3)CC2=O)c(OC)c1 12526682 GSAZFWQAOIEIKM-HNNXBMFYSA-N 477.483 4.314 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccccc3OC(F)F)cc2)cc1 12541622 VZEKVPQPCAETIH-UHFFFAOYSA-N 476.501 4.418 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(Br)c(Br)s2)c1C 12549215 DAZCVLAYZLOURP-MRVPVSSYSA-N 493.173 4.433 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1OC 12593546 CHRZUUQYKCSSLG-UHFFFAOYSA-N 488.635 4.208 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2CCc2ccccc2)cc1 12628634 PZBYWWWFPVLGIA-DEOSSOPVSA-N 473.598 4.264 0 40 JIAB CN(CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1 12688732 COZZFNBIMFOCAU-AWEZNQCLSA-N 470.041 4.386 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N[C@H]1CCN(Cc2ccccc2)C1 12798946 FRYLZUJIVNPKPN-IBGZPJMESA-N 472.618 4.244 0 40 JIAB CCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nnc1-c1ccccc1OC 12808983 HGVNYCBWLXYDTC-SBNSQYLKSA-N 483.638 4.249 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)CC2)cc1 12888995 AAILRALTNMTMKQ-OAHLLOKOSA-N 471.406 4.039 0 40 JIAB O=C(CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1)N1CCNC1=O 13114660 AMPCQOSXBCCZNL-UHFFFAOYSA-N 465.922 4.249 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13494703 GQXATHXAOSHTBJ-LOSJGSFVSA-N 486.620 4.464 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)cc1 13506649 WJCCIMAHSAGGSM-XMMPIXPASA-N 463.534 4.053 0 40 JIAB CN1C(=O)[C@@H](NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21 13732828 JRKSHNSHXXMBFL-OAQYLSRUSA-N 463.335 4.411 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)no1 14068493 CPJZUSYQNWTSPZ-LFIBNONCSA-N 483.615 4.034 0 40 JIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cccc(Cl)c1N1CCOCC1 14126645 SBXOTALEHBSELW-UHFFFAOYSA-N 460.018 4.228 0 40 JIAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2F)CC1)c1cc(Cl)ccc1Cl 14399577 QLSDOWVCXDJMPY-UHFFFAOYSA-N 488.412 4.028 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CNC(=O)c1sc2ccccc2c1Cl 15463201 AQBPLEYUUQOAAX-UHFFFAOYSA-N 450.347 4.035 0 40 JIAB O=c1[nH]c2ccc(Br)cc2c(-c2ccccc2)c1CNS(=O)(=O)c1ccccc1 17162657 WXUSDPLEAYBGHY-UHFFFAOYSA-N 469.360 4.436 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1 17897451 ZTPHBBPINAGBEO-UHFFFAOYSA-N 497.024 4.377 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3OC)cc2)cc1 20020484 DUWOYQPKZFMBQJ-SFHVURJKSA-N 484.574 4.151 0 40 JIAB CC(C)c1ccc(CCNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20043933 CEISFRJVYYDNNJ-VWLOTQADSA-N 456.652 4.143 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)cc1OCC 20455917 JAURLWYCRPPNJP-FQEVSTJZSA-N 488.650 4.212 0 40 JIAB CCOc1ccc(CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1OCC 20456976 VCTXPIMXMNLNJW-UHFFFAOYSA-N 490.622 4.239 0 40 JIAB CCCc1nn2c(=O)cc(COc3cccc(NC(=O)CSc4ccccc4)c3)nc2s1 20859467 IYVDDSLFLPTCNL-UHFFFAOYSA-N 466.588 4.413 0 40 JIAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 22125087 WCCFRGPJGKTRNE-UTKZUKDTSA-N 452.576 4.451 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3C)C2)cc1 22258907 SVFZPPJOTOOZIH-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 22274199 LWLXQTUOPKTAOQ-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(OCc2ccccc2)cc1 22367898 PGFWQIUPXQTVIW-RUZDIDTESA-N 464.587 4.225 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1 22536960 XNGFQMYTWSLWDO-KRWDZBQOSA-N 472.538 4.281 0 40 JIAB CCOC(=O)c1ccc(-n2ccc3c(nnc4c(-c5cccc(Cl)c5)c(CC)nn43)c2=O)cc1 22610692 RSFXDHVHQUFKNA-UHFFFAOYSA-N 473.920 4.488 0 40 JIAB COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4cccc(C(F)(F)F)c4)ccc23)cc1 22610755 XTINBYCCJKNJIE-UHFFFAOYSA-N 451.408 4.431 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1OC 22627456 HTAJXXOHVUXYLG-OAQYLSRUSA-N 450.564 4.360 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3nc(CN4CCOCC4)cs3)cc2)o1 22702011 ZCUMBDBIYIJXJW-UHFFFAOYSA-N 461.547 4.253 0 40 JIAB Cn1c(-c2ccccc2)nn(CN2CCN(Cc3ccc(Br)s3)CC2)c1=S 23254132 BCNTYTYQCQGGCC-UHFFFAOYSA-N 464.458 4.217 0 40 JIAB O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 23542134 FUFWRRMTHFDADB-DEOSSOPVSA-N 485.565 4.088 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)c3ccc(CCNC(C)=O)s3)n2Cc2ccco2)c1 24534638 AFOJFYLKISSUJF-UHFFFAOYSA-N 496.614 4.310 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H]3CN(S(=O)(=O)CC)c4ccccc4O3)ccc21 26112930 CDXGMJDPWCCEFK-XMMPIXPASA-N 463.559 4.370 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1CCC(C)CC1 31805033 ZCJUMUVXIKYLER-LDZOIKDWSA-N 453.457 4.088 0 40 JIAB Cc1ccccc1CS(=O)(=O)c1ncc(Cl)c(C(=O)Oc2ccc(Br)cc2)n1 32624201 MDFQQVKMFDOQIH-UHFFFAOYSA-N 481.755 4.394 0 40 JIAB COc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32639767 XDKDQOFRRNXWPF-ROUUACIJSA-N 457.404 4.277 0 40 JIAB O=S1(=O)C[C@@H]2N=C(SCc3ccc(Br)cc3)N(c3ccc(F)cc3F)[C@H]2C1 32640862 JRTWYNZPKNBELY-RDJZCZTQSA-N 473.364 4.002 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)cc1 33731348 MAZINARDUHCINC-HNNXBMFYSA-N 455.559 4.299 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@@]32C(=O)Nc3c(Cl)cccc32)cc1 36354461 ICXRFBXBJWPQLM-QFIPXVFZSA-N 454.891 4.356 0 40 JIAB CCn1c(CN[C@H](c2cccs2)C(C)(C)C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 40155753 GGFFWAWGDGZCON-JOCHJYFZSA-N 476.668 4.016 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)/C=C/c3ccccc3)cc(=O)n21 41089766 SQUUNMUMTCYAFS-DHZHZOJOSA-N 463.925 4.356 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 44839390 SKQZCYHHAOLCTF-OFNKIYASSA-N 454.617 4.363 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)[C@H]1CC(=O)N(c2ccccc2F)C1 58159580 QXNLVHVMWRKTKH-QFIPXVFZSA-N 472.564 4.140 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3sc4ncccc4c3N)n2C[C@@H]2CCCO2)cc1 64370115 COBRGHKLSQSOGM-INIZCTEOSA-N 480.619 4.355 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccc(F)c(Cl)c2)c1=O 64987687 QUAXNZUPDVNREE-UHFFFAOYSA-N 478.911 4.381 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(N(C)C)cc3)nc3ccsc3c2=O)c1 67205313 BJNONQKATUYAMG-UHFFFAOYSA-N 480.615 4.312 0 40 JIAB CCc1c/c(=N\NC(=S)NC[C@H]2CCCO2)oc2cc3c(cc12)CCC1(CCCCC1)O3 70655970 LFBCPKJGQZSRIJ-WRQPMBBJSA-N 455.624 4.482 0 40 JIAB CCCOc1ccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)C)no4)cn3)c2C)cc1 71768683 LMPRZMJQQNINOW-UHFFFAOYSA-N 460.538 4.468 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3cccc(NC(=O)NCc4ccncc4)c3)CC2=O)c1C 72232420 OECLXBRNQZGDCV-FQEVSTJZSA-N 457.534 4.012 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N[C@@H]3CCC[C@@H](N(C)C)C3)c2)c1 95408059 UBVXGHWHQGQKGF-SJLPKXTDSA-N 450.004 4.052 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@H](C)C(=O)Nc2ccccc2)cc1 95482657 DULLDUGQRBZRAU-DWXRJYCRSA-N 489.572 4.397 0 40 JIAB biogenic COc1cc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c(OC)c1 96114077 YWRYJDJLOGSIHB-MRXNPFEDSA-N 490.464 4.338 0 40 JIAB biogenic COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1 96179153 CADHDHHYHAECGR-ZLNRFVROSA-N 464.905 4.408 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 102652369 DWAPOSLMLQJZDQ-NXQKYAITSA-N 481.390 4.338 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 107448002 ORGBAUQHXZNLCZ-LWVZIOROSA-N 454.592 4.450 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccc(C)cc2)cc1OC 222678475 PONPDFPZLSOBHE-JWGURIENSA-N 480.586 4.426 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)N(C)C)c1ccc2c(c1)CCCC2 223077895 DEIXVYVSNOQQQH-HSZRJFAPSA-N 457.640 4.063 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3nc(-c4cccs4)no3)cc2)S(C)(=O)=O)c1 223173072 JFPPXBNUHOEPBD-UHFFFAOYSA-N 496.614 4.311 0 40 JIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223406427 HEPDLFNAPVQCFK-XMMPIXPASA-N 450.922 4.475 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 223465332 NXKRDKLSSHTYFN-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(NC(C)=O)c2)cc1OC 223759345 BGIVTGGOXSSWFE-ZHZULCJRSA-N 465.531 4.133 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223915944 QIFGTPKCLPZMTG-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)c1 224039415 UPRJPNQETQXQAW-GFCCVEGCSA-N 494.919 4.019 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 224650701 IEFWPUWAAHBHSV-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1 224654534 COMRIIPCMLRKMQ-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224677584 ZPJLEQZDNZBQME-KRWDZBQOSA-N 465.000 4.350 0 40 JIAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 225237598 XQGPOWLXBQAMNF-LVXARBLLSA-N 460.555 4.031 0 40 JIAB CN1CCC(Cn2cc(C(=O)N3CCC[C@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1 257225234 FFJWGDAAMFWZSX-QHCPKHFHSA-N 465.001 4.313 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1 257229649 FYXZRJDBNXYWNU-IBGZPJMESA-N 462.937 4.035 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(CC(=O)N(CC(=O)O)c4ccccc4)CC[C@@H]3O[C@H]21 257237525 HGXMRWUOQQIZEI-OHAZUCAYSA-N 478.589 4.052 0 40 JIAB CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1CCCC(=O)Nc1ccc2[nH]c(=O)oc2c1 257240695 HUSKJNBKIRBVCA-KNQAVFIVSA-N 494.592 4.255 0 40 JIAB O=C(c1ccnc(Cc2cccc(F)c2)c1)N1CCC[C@H](Cc2nccnc2-c2ncc[nH]2)C1 257263934 LSCOQNLYBZEHEY-LJQANCHMSA-N 456.525 4.087 0 40 JIAB COc1ccc(C[C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(Cn3ccnc3)c2)cc1 257285171 PFYMFWVYXJAYJU-NSVAZKTRSA-N 459.590 4.319 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2Cc1ccccc1OCC(=O)O 257287170 POUMMJMOTBFWPN-MHLZDKADSA-N 462.590 4.125 0 40 JIAB COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4CCN(Cc5ccccc5)CC4)on3)C2)c1 257321488 WBWYTNLIWOWYEU-XMMPIXPASA-N 488.632 4.457 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)c1 260935044 OIMBSAMEEOYGMT-LJQANCHMSA-N 464.587 4.257 0 40 JIAB O=C(NCc1ccc(F)cc1)c1nc([C@@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 306143816 YNIWNXTYZWPRFR-OAQYLSRUSA-N 456.521 4.423 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cccc(C)c2C)cc1C 408526917 CVCXNYJETDKWCI-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cl 408586665 AWIWQKQGRACWSR-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB CCCCOc1ccc([C@@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)N=C3N=CNN32)cc1 408618166 DTOLXLLURULSMC-HSZRJFAPSA-N 463.538 4.055 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccccc3)C2)cc1Cl 408626733 WFBNLTBTVNBQDU-WMZOPIPTSA-N 450.988 4.017 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(OC(C)C)c2)S(=O)(=O)c2ccccc2)c1 408629403 ANOZJJKYHOFEFO-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 408923150 AEMGFBPYGTVUAA-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409061859 JHJSPJNTBJQKOX-NATLPHSKSA-O 483.375 4.408 0 40 JIAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 409098433 PWGAFUQZJCRVMV-QFVBLGFASA-N 480.033 4.065 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc2)cc1OC 409174427 SZLBGASBTHOYKF-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCCCC4)o3)C2=O)cc1 409237177 HYNBHAMCXMHECE-XMHGGMMESA-N 455.536 4.344 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 409270700 HFHCTUPCXGJSKP-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 409359440 OIMNABXMUDLQFA-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 409407363 FLJLOEDPNXYARQ-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB CC(=O)N1CCCCCCN(CC2(O)CCN(C(=O)OC(C)(C)C)CC2)Cc2ccccc21 643568995 ZUJBIBLYKDUXFQ-UHFFFAOYSA-N 459.631 4.178 0 40 JIAB CC(=O)N1CCCCCCCCN(C(=O)C2CN(C(=O)C3CCCC3)C2)Cc2ccccc21 643569865 UFCDOBSKOJDKIK-UHFFFAOYSA-N 453.627 4.371 0 40 JIAB Cn1c(O)nc2ncc(-c3cccc(C(=O)N4C[C@H]5CC[C@H]4[C@H]4CN(Cc6ccccc6)C[C@H]54)c3)cc21 656427675 QGPWHBGXDGRTLA-BPHNFWMXSA-N 493.611 4.324 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@@H]4c3ccccc3)CCOCC2)c1 2037845500 GOPXAGVGSMTYPZ-RUZDIDTESA-N 460.618 4.264 0 40 JIAB COc1ccc(C2=N/C(=C/c3cc(I)c(OC(C)C)c(OC)c3)C(=O)O2)cc1 623270 ATTJVCLWYYPEPM-LICLKQGHSA-N 493.297 4.440 0 40 JIAB Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1 991415 QDJKPFAUXINJBJ-UHFFFAOYSA-N 450.450 4.384 0 40 JIAB COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1 1899420 CLHCQUDCQDMFRG-SUAMDDGLSA-N 496.588 4.042 0 40 JIAB CCSCC[C@H](NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O 2108442 BJESXFVKYMLCTH-IBGZPJMESA-N 459.564 4.418 0 40 JIAB biogenic Cc1cc(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(C)n1Cc1ccc2c(c1)OCO2 2635179 FUIUTLLHKHTTQV-UHFFFAOYSA-N 459.454 4.028 0 40 JIAB CCc1ccc(NC(=O)[C@H](CC)Sc2ncc(S(=O)(=O)c3ccc(C)cc3)c(O)n2)cc1 2698656 WOGMDIQBWWXHDE-IBGZPJMESA-N 471.604 4.395 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)CC)c2)cc1Br 4089640 DSOGETPPVLAGSG-UHFFFAOYSA-N 450.358 4.323 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C/c5cccc(OC)c5O)c(=O)n42)c2ccccc2CC3)c1 8445224 FLPCDCPYTBEGGN-MKWGYRPRSA-N 496.588 4.042 0 40 JIAB O=C(c1cc(Cl)c(Cl)[nH]1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 8708189 XPQHUMXKKISOAI-UHFFFAOYSA-N 490.718 4.140 0 40 JIAB CN(C)S(=O)(=O)Oc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 8781619 CPFPZATZRFZJPA-UHFFFAOYSA-N 456.364 4.162 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 8916120 OCQROWCOBGKSMM-QFBILLFUSA-N 453.963 4.079 0 40 JIAB COc1ccc(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c(OC)c1 9118287 NAFFYJVKRVUXSN-UHFFFAOYSA-N 453.564 4.012 0 40 JIAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc2ccccc2c1 9129210 NMAMEDPQQXQTTG-KRWDZBQOSA-N 455.514 4.460 0 40 JIAB CCOc1ccc2[nH]c(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)nc2c1 9191764 AKKOQNSGFOVZBZ-OAQYLSRUSA-N 482.587 4.081 0 40 JIAB Cn1c(=O)c2c(nc3n(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4Cl)cn23)n(C)c1=O 9209461 RCJKLUSASLLJMK-UHFFFAOYSA-N 474.735 4.303 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccc(F)cc2)cc1 9238045 AAFCGFHJFZCZFV-SFTDATJTSA-N 461.522 4.491 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n1C 9289841 WGSADPZFHZSCMC-UHFFFAOYSA-N 450.923 4.234 0 40 JIAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)Nc3nc(C)c(C)s3)n2C)cc1Cl 9302423 IOKYMOYRYIEYSH-UHFFFAOYSA-N 479.031 4.152 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 9382866 BHKCKNZEQVRRHV-OAHLLOKOSA-N 454.577 4.044 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C1=O 9442834 POAZRIYZWAXKDP-MUUNZHRXSA-N 455.558 4.182 0 40 JIAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)CC1 9641240 NJZWYGYAQJFMOH-NHCUHLMSSA-N 497.661 4.438 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(C)n1Cc1cccs1 9642496 XDISYNPHIIEIIN-UHFFFAOYSA-N 478.039 4.015 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9647095 GKGXPODNJBOZFJ-KRWDZBQOSA-N 472.636 4.350 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9713697 FEVRNJFDWJIECX-VQIMIIECSA-N 450.564 4.450 0 40 JIAB COc1cccc(-c2nc(COC(=O)CCCn3c(=O)oc4ccccc43)cs2)c1OC 9864403 MADPEVBKYOVMAF-UHFFFAOYSA-N 454.504 4.259 0 40 JIAB Cc1ccn2c(=O)cc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)nc2c1 9868485 KIMFONQDNDCCKK-UHFFFAOYSA-N 453.955 4.454 0 40 JIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9886770 SVEATIRXGCWYFK-UHFFFAOYSA-N 450.491 4.131 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1OC 9933324 JUMYHBQMIZODHX-HHHXNRCGSA-N 469.541 4.089 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)c1 10272467 LCYFUHAGYKGPQF-AREMUKBSSA-N 493.535 4.500 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1OC 10327723 GRLGQYKDLNOEGN-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1Cl 10336617 YNFLMRZYWNXOIP-CQSZACIVSA-N 491.462 4.206 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 10338012 ODJHNCQUAUDEKC-UHFFFAOYSA-N 483.565 4.182 0 40 JIAB CCN1CCC(NC(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CC[C@@H](C)C4)CC1 10865283 ITVWLWWDYDCWHF-MRXNPFEDSA-N 488.723 4.391 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2c(Cl)nc3sccn23)cc1 11059315 GAVXYMPWHRQGGM-CYBMUJFWSA-N 498.948 4.494 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(C(C)=O)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 12547593 AYOLNTQOUZIYGJ-UHFFFAOYSA-N 496.633 4.395 0 40 JIAB Cc1ccc(-n2c(-c3ccccc3)nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c2=S)cc1 12564569 HXNQDYCWDWEBRZ-QFIPXVFZSA-N 470.664 4.481 0 40 JIAB Cc1cc(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c(C)n1C[C@@H]1COc2ccccc2O1 12638466 FTKXTYKNXBOGDC-HSZRJFAPSA-N 475.541 4.239 0 40 JIAB O=C(CSc1ncccc1C(=O)N1CC[C@H]2CCCC[C@H]2C1)Nc1ccc2c(c1)OCO2 12799302 SOYITFJDJIABRY-SJORKVTESA-N 453.564 4.193 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H]2Cc2ccccc2)cc1 12975336 RNERDARPTZNKFH-QFIPXVFZSA-N 464.587 4.368 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc(OC)cc1)C(=O)Cn1nnc2ccccc21 13032456 QAZGEISYVQTKAR-VWLOTQADSA-N 489.576 4.108 0 40 JIAB COc1cc(C(=O)Nc2ccc(NC(C)=O)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 13109599 LRWASGPRENQBEE-UHFFFAOYSA-N 451.454 4.063 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(Sc4nnnn4C[C@@H]4CCCO4)c23)cc1OC 13163792 ITVRCILTZKZATQ-AWEZNQCLSA-N 470.580 4.001 0 40 JIAB COc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@H]1CCCO1 13426959 KJVNQSIKVIZGAS-WGJYXZIMSA-N 457.324 4.345 0 40 JIAB COc1ccc([C@@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c(OC)c1 13567493 IAKGQVJOROPAFX-KRWDZBQOSA-N 471.966 4.217 0 40 JIAB COc1ccc(Br)cc1/C=C(\NC(=O)c1ccccc1)C(=O)NCc1ccccc1N 13576652 ULXJLMBOLBTJSX-STZFKDTASA-N 480.362 4.127 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 13671116 ZWZDFHHXKVOKSY-CYBMUJFWSA-N 473.378 4.272 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c(C)c1 13829316 RKPLOUBWFAEOEN-UHFFFAOYSA-N 454.552 4.170 0 40 JIAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)c1c[nH]c(C(=O)N2CCCC2)c1 14094854 BJNJRIWQCTWHDJ-UHFFFAOYSA-N 459.369 4.378 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4C)CC3)cc2)cc1OC 14273558 QMFJVBAAPXQAEV-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB CCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(C)c4)cc3)nc2s1 15772389 PWPHPXKJKAKWHM-UHFFFAOYSA-N 462.531 4.021 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)cc1 16639036 ZKGYXKQOMHEDPV-UHFFFAOYSA-N 488.606 4.272 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)c(OC)c1 16944814 VFUZAHCMMSOXJO-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)CC1 19310048 OBRLZJSZRNTMDJ-UHFFFAOYSA-N 455.605 4.477 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCOCC2)cc1 19897889 RPSLKPPXWHLETE-HXUWFJFHSA-N 473.367 4.316 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1)N[C@H]1CCCc2ccccc21 20012279 GPANTFAOTZMRMA-DEOSSOPVSA-N 452.551 4.210 0 40 JIAB CCc1ccc2ncc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC4(CC3)OCCO4)c2c1 20381197 HBTOGPGZPGSHGE-UHFFFAOYSA-N 452.576 4.282 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nccnc1N1CCN(c2ccccc2)CC1 21657158 ANYGTXUPVDCSLH-UHFFFAOYSA-N 453.999 4.496 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)c3cc(-c4cccs4)nc4ccccc34)nnc12 22057990 WLRJNIPLXBAEEA-UHFFFAOYSA-N 467.510 4.215 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 22527466 VGEIXEYAJHQSAH-CLOONOSVSA-N 480.586 4.060 0 40 JIAB Cc1ccc(CN(C)C(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1 23054819 MNADYLIUHWSYOW-UHFFFAOYSA-N 480.634 4.343 0 40 JIAB COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 23157309 MUDWVECZRQIGIT-FQEVSTJZSA-N 469.998 4.378 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)cc2)cc1 27378761 GDERJQNWYGIULN-UHFFFAOYSA-N 479.602 4.458 0 40 JIAB COC(=O)c1ccc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 30206845 ANTJOBHQGNOSQZ-SANMLTNESA-N 499.567 4.451 0 40 JIAB CN(C)c1nc2cc(C(=O)NCc3ccccc3Cn3cccn3)sc2n1-c1ccccc1 30673968 OXYDGMIIXKYUDS-UHFFFAOYSA-N 456.575 4.328 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 30851306 TXSAUYPVZOCBPQ-UHFFFAOYSA-N 450.988 4.233 0 40 JIAB COc1ccc(-c2cc(NS(=O)(=O)c3cc(NC(C)=O)ccc3OC)ccc2OC)cc1 32738456 WXGJUPNEZGZVRG-UHFFFAOYSA-N 456.520 4.139 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)C2=O)o1 33762233 KIPKRKLYAGKLLB-VXLYETTFSA-N 484.442 4.480 0 40 JIAB COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccc(I)cc1 33935503 AKDSZBAOAGVKGS-CXUHLZMHSA-N 467.284 4.203 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccccc3Cl)C2=O)o1 34761095 KSPZLBJFAHXZHL-XDHOZWIPSA-N 496.903 4.400 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1 34873524 UHNBQAPYXAGNPR-WHSLLNHNSA-N 473.620 4.080 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C3CCC3)cc2c1 35313544 QXVZJNWWZFHLBD-VWLOTQADSA-N 462.546 4.218 0 40 JIAB CC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)nc1O 35377934 CVHNCQOIFABUDG-UHFFFAOYSA-N 464.334 4.240 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3n(CC(C)C)c(=O)c4sccc4n23)cc1Cl 35531878 FFIVHRADZNPYHH-UHFFFAOYSA-N 477.999 4.155 0 40 JIAB COCc1nn2c(ncc3c(=O)n(CCc4ccc(OC)c(OC)c4)ccc32)c1-c1ccccc1 40396408 VFJCLPOCOZJFOD-UHFFFAOYSA-N 470.529 4.118 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3cccc(Br)c3)n(CCC(C)C)c(=O)c2[nH]1 67299613 IMPJJARAWIKWBR-UHFFFAOYSA-N 477.428 4.250 0 40 JIAB Nc1nc2c(N3CCN(C(=O)c4ccccc4Br)CC3)c(Cl)ccc2s1 72230211 LJIHXPMQQZBQOJ-UHFFFAOYSA-N 451.777 4.257 0 40 JIAB O=C(Nc1ccccc1Cn1cncn1)C(=O)N[C@H](CCCc1ccccc1)c1ccccc1 84528530 JNZNHMXNPRHLMN-XMMPIXPASA-N 453.546 4.145 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1 223496807 QMLWQJCQJHSFQO-DEOSSOPVSA-N 452.501 4.120 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCCO2 223928425 PXHDSHQPGKWOGE-QGZVFWFLSA-N 489.410 4.096 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 224100117 TYMSUHBQZRXCEJ-SFHVURJKSA-N 473.411 4.347 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1Cl 224133599 RBWABEMRLSQAAY-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB Cc1ccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H](C)C(=O)NC2CCCCC2)cc1 224752004 BYJVFTZFQPPWTA-NRFANRHFSA-N 489.616 4.237 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2)cc1)S(=O)(=O)c1ccccc1 224901106 LDXANUGILDTVPQ-UHFFFAOYSA-N 465.575 4.129 0 40 JIAB COc1cc(-c2nc3sc(=Cc4ccc(-c5cccc(Cl)c5)o4)c(=O)n3n2)cc(OC)c1OC 254793106 ZZLUUZCXNSPSHH-UHFFFAOYSA-N 495.944 4.305 0 40 JIAB CC1(C(=O)N2CCC[C@H](c3cncc(Oc4ccccc4)n3)C2)CCN(c2ncccn2)CC1 257229877 FZVOCABOYSOUFC-FQEVSTJZSA-N 458.566 4.072 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC2(O)CCN(c3cccc(F)c3)CC2)cc1 257240216 HSPFJJFKNNEIAK-KLJDGLGGSA-N 481.612 4.040 0 40 JIAB CC(=O)Nc1ccc(C(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)cc1 257319512 VSWLMRNEUWNKGK-VUFXOVIRSA-N 492.572 4.414 0 40 JIAB CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccc(C(C)(C)C)cc3)C2)CC1 257324531 WPDOTZQATDGSGY-PMERELPUSA-N 491.676 4.450 0 40 JIAB C[C@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 260846307 LNFWLUGBKBPARS-APWZRJJASA-N 469.434 4.455 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)(C)C)c2ccccc2F)cc1 408615525 BLDPMLKUCSVKRZ-UHFFFAOYSA-N 497.592 4.496 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C(/Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)O 408634112 PEUMCFXCBGBGAJ-PCJMVEANSA-N 454.895 4.490 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)NCCc1ccccc1 408713504 DBUHTVHHFGKPBV-UHFFFAOYSA-N 489.391 4.231 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(Cl)c1 409020605 QZBASBLMZIXTLR-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409073460 ZAYXKTGEVQLHHZ-LPYMAVHISA-N 489.503 4.253 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(Br)c1OC(C)C 409108719 XIXDKWFAQLVKRZ-ZRRZQRFHSA-N 472.357 4.233 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O 409235710 PXBCJLSEZFKUIZ-XSFVSMFZSA-N 470.547 4.094 0 40 JIAB CCc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1 409348923 SXMSKSOCYNBCHB-ZDLGFXPLSA-N 458.923 4.364 0 40 JIAB C[C@H]1CN(c2ccc(C(=O)Nc3ccc(Oc4ccc(S(C)(=O)=O)cc4)cc3)cn2)C[C@H](C)O1 588071560 CLTBFFWCJZVHFN-ROUUACIJSA-N 481.574 4.143 0 40 JIAB Cc1cc(NC(=O)N[C@H](C)c2ccc(N3CCCNC3=O)cc2)nn1-c1ccc(F)cc1F 1662471400 OBAQLCNXAOUZGK-OAHLLOKOSA-N 454.481 4.261 0 40 JIAB Cn1cccc1[C@H](C(=O)NC1CCCCC1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 922730 HLCLMBRUGKEWQY-AREMUKBSSA-N 488.567 4.132 0 40 JIAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1ccccc1F 1340100 XBNHBDYRHBZWRQ-UHFFFAOYSA-N 454.556 4.421 0 40 JIAB COc1ccccc1NC(=O)[C@H](C)Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 1785343 ZAUJSRUUQOAMDF-HNNXBMFYSA-N 493.585 4.393 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2148311 LWTSYQDMGRFFTA-NRFANRHFSA-N 457.548 4.107 0 40 JIAB biogenic COc1ccc(-n2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nnc2-c2ccccn2)cc1 2347325 HNIKSWOBPHXIDA-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@@]1(C)CC1(Br)Br 2383468 GJKLESPAGMREIU-MRXNPFEDSA-N 474.149 4.188 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 3313473 PBSNXNLNBGZGOJ-UHFFFAOYSA-N 467.378 4.256 0 40 JIAB CCc1nnc(NC(=O)c2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)s1 3321655 JJYAIOUMEDIJSJ-UHFFFAOYSA-N 457.364 4.460 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)c1C 3429372 MGWFGRSDMXWIHW-UHFFFAOYSA-N 489.956 4.265 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC)CC3)cc2)c1 4121651 RMWLNUKIWHXBLJ-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB Cc1ccccc1NC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3 8606315 YYIANORQJTYMQU-UHFFFAOYSA-N 452.580 4.127 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc(=O)c2cc1C 8612192 KQYGRSKICXEINN-UHFFFAOYSA-N 454.548 4.083 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O 8816255 RATSDBSYQJWTGX-DEDYPNTBSA-N 461.499 4.159 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(Br)ccc3OC)cc2Cl)CC1 8901673 YWYIVSJUDQFPJY-UHFFFAOYSA-N 480.790 4.422 0 40 JIAB CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CC(=O)c2cc(C)n(Cc3ccccc3)c2C)C1=O 8966311 LIFAPJPKMYUUOX-MHZLTWQESA-N 459.546 4.202 0 40 JIAB COc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@@H]4C)c(=O)c23)cc1OC 9126084 LAGHVFYROOOCMI-HNNXBMFYSA-N 461.543 4.120 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccco2)sc2nc(/C=C/c3ccccc3)nn12 9191926 VAJWZMLWGMPCPJ-YGUVTARBSA-N 463.522 4.315 0 40 JIAB COc1cc(S(=O)(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)ccc1NC(C)=O 9218387 IQVQIGLQASHISN-IBGZPJMESA-N 469.588 4.307 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2)cc1 9331851 CRZUDKAKFGRNDM-HSZRJFAPSA-N 487.581 4.047 0 40 JIAB Cc1c(CCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12 9530935 HBNWOEAXWMZKMK-IBGZPJMESA-N 493.581 4.401 0 40 JIAB Clc1ccc(-c2noc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)n2)cc1 9579494 CEVOKQKMEGVFSP-UHFFFAOYSA-N 468.970 4.159 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2cccc(OC)c2OC)cc1 9588133 ZBCJLVWVTJDMDF-UHFFFAOYSA-N 463.534 4.035 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)c1ccc(-n2ccnc2)cc1 9596007 ODCGEBTZEKQPAT-FQEVSTJZSA-N 488.613 4.304 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)[C@@H](NC(=O)c3ccco3)C(C)C)cs2)cc1OC 9633983 PSCVSZATUWUHBY-FQEVSTJZSA-N 458.536 4.308 0 40 JIAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 9912350 KBFIRNFWDORPBI-UHFFFAOYSA-N 486.597 4.122 0 40 JIAB CCn1c(SCC(=O)c2ccc(OC)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9968952 NULSKYYNHXLKFR-UHFFFAOYSA-N 473.620 4.214 0 40 JIAB COC(=O)c1ccccc1[C@@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10353140 XSPNKTPIGVFKMK-NRFANRHFSA-N 462.531 4.118 0 40 JIAB Cc1cc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)ccc1N1CCCC1 11325780 TZJXDKVBMKVKIL-UHFFFAOYSA-N 485.631 4.499 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)NC(C)C 11461760 WTZNYJVIQBIVTG-UHFFFAOYSA-N 450.866 4.306 0 40 JIAB CCN1CCC(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccc(C)cc2C)CC1 11540437 FDIHWSGKDIQUGZ-UHFFFAOYSA-N 484.691 4.373 0 40 JIAB COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc(Br)cc3)cs2)cc1 11758712 NPFKDOVKIOLECS-UHFFFAOYSA-N 453.383 4.102 0 40 JIAB COc1ccc(CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C)CCC4)c2nccs2)cc1 12498422 WBQAPZMDNURXFM-UHFFFAOYSA-N 498.655 4.274 0 40 JIAB C[C@@]1(CSc2ccccc2C(=O)Nc2ccc(OCc3ccccc3)cc2)NC(=O)NC1=O 12753697 ZSALBURITUCXFZ-VWLOTQADSA-N 461.543 4.208 0 40 JIAB CCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12)[C@@H](C)CC 12887964 PEMBDPCYQVOASM-KJPXCWHJSA-N 486.616 4.085 0 40 JIAB biogenic CCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 12899023 RBZAFKUKTDXANK-QGZVFWFLSA-N 488.635 4.414 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc2c(c1)C(=O)N(c1ccccc1C)C2=O 12927792 WPCRDDOFJSETJK-UHFFFAOYSA-N 477.467 4.175 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12 12949234 IJKZYZJHMNQXRO-INIZCTEOSA-N 458.967 4.005 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 12994635 AKBFDYLEKQDDQS-UHFFFAOYSA-N 450.898 4.251 0 40 JIAB CCOC(=O)C1CCN(Cn2nc3n(-c4ccc(C)cc4C)c(=O)c4ccccc4n3c2=S)CC1 13063524 GGIGIJRNVKCADJ-UHFFFAOYSA-N 491.617 4.019 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 13499337 NJEKYLBIISHMCQ-JOCHJYFZSA-N 466.611 4.075 0 40 JIAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506093 PHRGVKQAUMSSQJ-XMMPIXPASA-N 493.585 4.107 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1C 13508200 IJEMAPARQMDVFQ-AREMUKBSSA-N 488.588 4.245 0 40 JIAB O=C1C[C@H](Nc2ccc3cc[nH]c3c2)C(=O)N1c1ccc(Br)cc1Br 13577255 DHLKOXDPVVPVKQ-HNNXBMFYSA-N 463.129 4.437 0 40 JIAB CC(=O)Oc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1C 13624813 RICWPDXRHQQEBO-UHFFFAOYSA-N 466.921 4.371 0 40 JIAB Cc1cc(C)nc(SCc2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)n1 13639829 WMXVSHXAEPDKMT-UHFFFAOYSA-N 498.656 4.381 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13679693 TXPPUHGCFSLMCO-UHFFFAOYSA-N 471.604 4.308 0 40 JIAB O=C(O)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 13915758 BVFVVVNTKBLUQV-ZMIGGIFCSA-N 464.546 4.017 0 40 JIAB CCc1nnc(NC(=O)[C@H](C)Sc2nnc(COc3ccc4c(c3)CCCC4)n2CC)s1 13956198 RXRAYDNTQXIIMH-AWEZNQCLSA-N 472.640 4.289 0 40 JIAB CC(C)[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCCO2 14126064 YHLUKOOPRSYUKR-QFIPXVFZSA-N 465.579 4.052 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c(OC)c1 14141781 UCJJWORQNVYNMY-HSZRJFAPSA-N 455.514 4.380 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4F)n3C)n2)cc1 14170849 QEFXHQWUVXNDEV-UHFFFAOYSA-N 496.593 4.112 0 40 JIAB Cc1ccc(O)c(NS(=O)(=O)CCCCCCCCS(=O)(=O)Nc2cc(C)ccc2O)c1 16291032 RSGSFYHGEGIILK-UHFFFAOYSA-N 484.640 4.239 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2c1 16915366 UHXLIDKMKJMPPP-UHFFFAOYSA-N 467.572 4.378 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 18891654 FDQXVASAPIQAKC-SFHVURJKSA-N 466.559 4.082 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)Cc1csc(-c2cccc(Cl)c2)n1 19055712 YRHQRAZHMZADPR-UHFFFAOYSA-N 473.938 4.155 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19820336 FITLPTGQKVVLPH-LOSJGSFVSA-N 485.540 4.369 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 19933331 BRBARJPBSWWDTP-UHFFFAOYSA-N 467.056 4.319 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)c(C)n2n1 20005393 QDNWKRIKMUHGNM-UHFFFAOYSA-N 463.592 4.411 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c(Cl)c1 20048421 XTZCGFYPSIPKHK-UHFFFAOYSA-N 494.997 4.342 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1OC 20453828 ROUIMGMUSYWECN-UHFFFAOYSA-N 486.565 4.081 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccccc1 20456099 YWLWDAJUASXKEJ-QHCPKHFHSA-N 487.419 4.429 0 40 JIAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936920 SDUMOKWRYMSEDM-BEFAXECRSA-N 478.574 4.223 0 40 JIAB O=C(Nc1ccccc1)C1=C(NCc2nc(-c3ccc(Cl)cc3)no2)c2ccccc2S1(=O)=O 22172768 NWOOZBNFKNOYAG-UHFFFAOYSA-N 492.944 4.274 0 40 JIAB COc1ccc(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1OC 22307913 VEGDZCRTXCYCCC-QHCPKHFHSA-N 480.586 4.093 0 40 JIAB Cc1ccc(-c2nnc(S)n2CC(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)cc1 22325238 KQLOOOKJHDHUGD-IYBDPMFKSA-N 456.641 4.115 0 40 JIAB COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(Cl)s3)nc12 22997849 MVUUWMMNIOAWMM-UHFFFAOYSA-N 482.027 4.398 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3c(F)cccc3Cl)CC2)cc1 24609245 RJINGOWOPSLXGQ-UHFFFAOYSA-N 499.073 4.379 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1 33408593 YMEJRUQJRCTCJU-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937104 LLKUXIIFVDUPNR-ILBGXUMGSA-N 490.583 4.295 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 33937169 BGZABQAZKQXKGL-RPBOFIJWSA-N 486.620 4.198 0 40 JIAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccco1)Cc1cc2cccc(C)c2[nH]c1=O 33937360 GCBBGQFRTJAXFH-PKTZIBPZSA-N 476.581 4.139 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 35190337 QUGCUCOKYHBCCE-KIQCCMECSA-N 483.955 4.355 0 40 JIAB COc1ccc(-c2c(C(=O)O)sc3c2NC(=O)C[C@]32C(=O)N(C)c3ccc(Cl)cc32)cc1 36365625 HWVVFXPOPIZJFJ-HSZRJFAPSA-N 468.918 4.380 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3cccc(C)c3)c21 36620580 DWWDUXIIWOWHQH-LJQANCHMSA-N 463.397 4.192 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 39748526 VXFZTDGFNSTXBF-FQEVSTJZSA-N 455.986 4.100 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NC(=O)C1CCN(Cc2ccccc2Cl)CC1 39748527 VXFZTDGFNSTXBF-HXUWFJFHSA-N 455.986 4.100 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1S(=O)(=O)N1CCCCCC1 44871920 LWYYFYKZNAVDGM-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccccc1 44899862 NVYABFOKAVXBHW-QPPBQGQZSA-N 450.560 4.052 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)cc1 45971833 XSWFCJWLTVCJLW-UHFFFAOYSA-N 485.525 4.325 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c(Cl)c1 57493903 RWTNWBTZHSBZFZ-UHFFFAOYSA-N 459.980 4.129 0 40 JIAB COc1cccc(/C=C/C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)c1OC(F)F 57994151 GFJGQZFCTMBAAJ-QPGLYAHGSA-N 466.912 4.153 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1NCC(=O)Nc1ccccc1C(=O)NC1CC1 58323583 RCSZRJKSTMDMIO-ROUUACIJSA-N 462.594 4.056 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2C)c1 59176332 LPRXMANICAWQNC-UHFFFAOYSA-N 468.579 4.309 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 89444096 AGHYDAVDDSCNNQ-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB Cc1cccc(N2CCN(Cc3ccc(NC(=O)C[C@H]4Oc5ccccc5NC4=O)cc3)CC2)c1 96812215 SBVTUEVJJBXYJI-AREMUKBSSA-N 470.573 4.046 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3cccc(F)c3n2CC)cc1 100823749 SKOYXQBFYICXBG-ZNTNEXAZSA-N 463.600 4.414 0 40 JIAB O=C(CSc1nnc(COc2ccccc2)o1)Nc1c(F)cc(F)cc1Br 107648304 LVPSVLPZGHFNLP-UHFFFAOYSA-N 456.268 4.420 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 223111168 UKEBFOMCNMKRIK-ZWKOTPCHSA-N 461.537 4.271 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1C(C)C 223361134 VOGFFJLWNNZQQO-IAGOWNOFSA-N 450.576 4.298 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223468353 DQWKANYDTDJSDE-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 223549363 IZSFCONHIYGEFI-XMMPIXPASA-N 480.630 4.009 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1Cl 223631537 ACIZBAWJOJYCTO-KRWDZBQOSA-N 460.983 4.151 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 225533185 NKSAIIGXFSADFT-LBPRGKRZSA-N 475.767 4.281 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 225637259 FVMJVARKENGEQE-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB O=C1CCCN1c1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225826337 XJUSXCYLSLSCHA-UHFFFAOYSA-N 472.368 4.113 0 40 JIAB COc1ccc(C2(C(=O)N3CCOC[C@H](Cc4ccc5ccncc5c4)C3)CCOCC2)cc1 257294220 QTCDWGDPTXXNOI-JOCHJYFZSA-N 460.574 4.009 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1 408627047 XQUNXUSGIYLXQJ-IBGZPJMESA-N 452.576 4.146 0 40 JIAB COc1ccc(OC)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1 408654887 GYEPDDMHXWVYPS-GOSISDBHSA-N 490.512 4.031 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C(C)=O)c2)C1 408701213 UKMCVYDOHMSNNY-FQEVSTJZSA-N 458.580 4.061 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)CCc2ccccc2)C1 408701408 XLOYGXMMJVYGLQ-NFBKMPQASA-N 472.651 4.357 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)c(OC)c1 408706308 ZSAFXXZHBIVMQK-HNNXBMFYSA-N 474.510 4.050 0 40 JIAB CC[C@@H](C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409091885 SVUPFEUPQJPJPK-CQSZACIVSA-N 473.820 4.208 0 40 JIAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1Cl 409251482 QQLUMKVESDZJLP-UHFFFAOYSA-N 453.004 4.417 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 409344155 FUSSVVJTFZGRAE-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1C 409351806 AYZOMOJYXCKULE-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc(Br)ccc1O 409411137 DASYSPQOXKNYST-CYBMUJFWSA-N 461.385 4.403 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)CN3CCCCC3)CC2)C(=O)N1 643579476 AXLGPNMCVRJCFR-VWLOTQADSA-N 483.697 4.417 0 40 JIAB CCOc1ccccc1C(=O)N1CCN(CC(=O)N2CCc3sccc3[C@H]2c2ccccc2)CC1 1529446026 YRMWRUDOHQCQOC-HHHXNRCGSA-N 489.641 4.079 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)Cc4cccc(Cl)c4)CCO3)n2)s1 2037834691 DEBUNKCBHVTNPW-SFHVURJKSA-N 465.000 4.147 0 40 JIAB Cc1cnc(Nc2nccc(C3CCN(Cc4ccnc(N5CCCCC5)n4)CC3)n2)s1 2037834882 CJBKIICFKUPYDG-UHFFFAOYSA-N 450.616 4.145 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1 623505 SSICVDTXMRDZLB-UHFFFAOYSA-N 453.486 4.068 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 644510 VVFXTVGYDUFPPB-UHFFFAOYSA-N 492.707 4.367 0 40 JIAB Cc1cc(S(=O)(=O)N(Cc2ccc(Cl)cc2)Cc2cccs2)ccc1-n1cnnn1 934166 DDWQTUMJOAJNBA-UHFFFAOYSA-N 459.984 4.077 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C(=O)Nc2cccc(OC)c2)C(C)C)cc1 970836 ASQHVDISUHLTGW-XMMPIXPASA-N 475.545 4.349 0 40 JIAB COc1ccc(CNC(=O)[C@H](c2ccncc2)N(Cc2ccco2)C(=O)Cc2cccs2)cc1 1354121 AUILCEWLCDAPFV-VWLOTQADSA-N 475.570 4.374 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nnc2-c2ccccn2)cc1 2212110 BRTLOLFSDMPHNF-UHFFFAOYSA-N 459.531 4.140 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3cc(C)n(C)c3C)nc3ccccc3c2=O)cc1OC 2623604 XXHQWMIOMQZRLB-UHFFFAOYSA-N 463.559 4.333 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(F)cc1 2690960 OQHUSGKFAFDPAA-UHFFFAOYSA-N 464.518 4.175 0 40 JIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 3275878 WJRNYGQCJUENPY-IBGZPJMESA-N 485.540 4.400 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21 4083441 GHHILXANPAUNRE-IRXDYDNUSA-N 480.590 4.285 0 40 JIAB O=C(O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)c1 4176403 ZJXVHARQGIELEM-YRSZXAOTSA-N 474.310 4.288 0 40 JIAB CCOC(=O)CCCC(=O)C(CCc1cccc2ccccc12)(C(=O)OCC)C(=O)OCC 4769018 PZYWPYSSNCDWRV-UHFFFAOYSA-N 456.535 4.188 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(OC)cc2)c(=O)c2oc3ccccc3c21 8589204 ZODUIBPDKFYMDD-UHFFFAOYSA-N 499.523 4.004 0 40 JIAB COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2c1 8681738 FMCCCDVAOWQXOU-QHCPKHFHSA-N 462.529 4.088 0 40 JIAB O=S(=O)(c1ccc(I)cc1)N1CCS[C@@H]1c1ccc(Cl)cc1 8834496 DLAZYQNUPKKFDD-OAHLLOKOSA-N 465.765 4.381 0 40 JIAB O=c1c2nnn(-c3ccc(Br)cc3)c2ncn1Cc1ccc(Cl)c(Cl)c1 8903302 WFMOZPIHVOCYQY-UHFFFAOYSA-N 451.111 4.095 0 40 JIAB Cc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1 9130228 RGKZAHOFZQNVIA-UHFFFAOYSA-N 456.593 4.242 0 40 JIAB COCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nc2ccccc21 9156929 AEULTFSYYBNVSB-UHFFFAOYSA-N 452.580 4.086 0 40 JIAB C[C@@H](c1nnc(SCC(=O)Nc2ccc(N3CCCC3)cc2)n1-c1ccc(F)cc1)N(C)C 9209150 UMNQIBSZXAXHIB-KRWDZBQOSA-N 468.602 4.360 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2cccc(OC)c2)cc1 9287959 CFDBDHNMENMCAZ-XMMPIXPASA-N 489.528 4.079 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 9293495 ZGLJNBGAZYNNAC-NRFANRHFSA-N 460.873 4.373 0 40 JIAB C[C@@H]1CCCC[C@@H]1n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccnc1 9317708 BHSJRFVFIQKXCW-APWZRJJASA-N 465.579 4.229 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9318515 IWYLVDIGBZMTRO-OALUTQOASA-N 498.576 4.309 0 40 JIAB CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)s2)cc1 9391035 HJWCBWQVLIQCRJ-UHFFFAOYSA-N 497.646 4.019 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CCSc3ccc(F)cc3)C2=O)cc1 9415240 ZDVSVLVLENLJME-UHFFFAOYSA-N 466.534 4.431 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCc4ccc(Br)cc4)n3N)n[nH]2)cc1 9540922 KJZRPPCOWSFMBA-UHFFFAOYSA-N 457.357 4.112 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)c1 9664928 UTMOSJHFIDJVAG-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1OC 9669366 OHWZNLKLMKRJPX-UHFFFAOYSA-N 489.528 4.100 0 40 JIAB CCN(CC)CCN(C(=O)c1cccc(S(C)(=O)=O)c1)c1nc2c(Cl)cccc2s1 9707960 NDPABXYUOWJLTG-UHFFFAOYSA-N 466.028 4.342 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccc(OCc2cn3ccccc3n2)cc1 9915604 IAPMNPBGWYGAHQ-UHFFFAOYSA-N 468.557 4.469 0 40 JIAB CCOc1cc([C@H]2Nc3ccccc3C(=O)N2C2CC2)cc(Br)c1OCC(=O)N(C)C 9952453 WAJBKEWUVNFIND-QFIPXVFZSA-N 488.382 4.044 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(Cc2cccs2)n1C1CCCCC1 9953261 IVSAOECEOLNJEM-UHFFFAOYSA-N 488.660 4.372 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1 10298311 UHUZKVUAHFDEOG-GOSISDBHSA-N 456.293 4.236 0 40 JIAB Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2ccc(N3CCOCC3)nc2)cc1C 11116307 HCBGYLCNMIOXAQ-UHFFFAOYSA-N 481.600 4.377 0 40 JIAB C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)c1c[nH]c2ccccc12 11243361 GFDBZGVIUZZODK-HNNXBMFYSA-N 474.966 4.037 0 40 JIAB COc1ccc(-c2nc(CCNS(=O)(=O)c3ccc(Br)cc3)cs2)cc1OC 11758719 ROQWOZNDUSGUDD-UHFFFAOYSA-N 483.409 4.111 0 40 JIAB O=C(CNC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1)Nc1ccc(OC(F)(F)F)cc1 12390666 WIPQFMXNZOCBKO-UHFFFAOYSA-N 466.847 4.426 0 40 JIAB Cc1ccc(C)c(-n2c(-c3ccccc3Cl)nn(CN(C)[C@H]3CCS(=O)(=O)C3)c2=S)c1 12564800 WSQVKDDUKKCJNX-KRWDZBQOSA-N 477.055 4.417 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 12568764 NVDRXELNATWDDG-GDLZYMKVSA-N 477.520 4.477 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 12600081 OLOVSNITXQEYJP-UHFFFAOYSA-N 481.785 4.400 0 40 JIAB CCN(Cc1ccccc1)C(=O)CNc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCCC1 12623356 IBQMYBRGFQLLGY-UHFFFAOYSA-N 486.682 4.168 0 40 JIAB CCOc1ccc(OCCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 12631185 MKSHWAHOAZFVTN-UHFFFAOYSA-N 458.511 4.433 0 40 JIAB COc1ccc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C(C)C)cc1 12756662 KNXPZRYYWINKFQ-DHIUTWEWSA-N 458.002 4.056 0 40 JIAB Cc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1ccc(F)cc1 12783062 ONIQITQHUFXJLB-NYYWCZLTSA-N 454.479 4.316 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1)c1ccc(Cl)cc1 12783995 DJEDKAYIVHNLHF-OAHLLOKOSA-N 472.950 4.038 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c3c4c(sc3nc(C)n12)CCCC4 13027994 MGZYLOKMYMNFAT-UHFFFAOYSA-N 467.576 4.044 0 40 JIAB CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1cc2oc3ccccc3c2cc1OC 13040235 YYJGBVFSZXYKIM-UHFFFAOYSA-N 463.509 4.311 0 40 JIAB CCCCSc1nc(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1 13144239 HHNQZJFFSNYUTM-LJQANCHMSA-N 468.531 4.107 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)c(C)c1 13507619 UHUCACGCWJCRKA-VWLOTQADSA-N 477.561 4.443 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)NCCOc1ccc2nnc(-c3ccccc3)n2n1 13524355 LKAFECZXMPSZSN-UHFFFAOYSA-N 456.531 4.032 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(C)cc2)cc1 13668906 KSQMUVNOFUYYIM-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB O=C(NC[C@H](O)c1ccccc1)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 13690636 HTWXCCAJDSLHMX-IBGZPJMESA-N 487.990 4.214 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1 13766146 SWTRLLRDWRXCSC-IMEWXKHHSA-N 466.990 4.185 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1S[C@@H](C)C(=O)Nc1nc(C)c(C)s1 13956345 APGWKNJZTMORAN-INIZCTEOSA-N 472.640 4.289 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)COc2ccc(C)c(C)c2)cc1OC 14397941 XPGDJFLYAKVFLA-UHFFFAOYSA-N 462.546 4.311 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1 15618385 UHNBQAPYXAGNPR-ZOCZFRKYSA-N 473.620 4.080 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1c(Cl)cc(Br)cc1Cl 16086654 FZGYGGQCNVLYQM-UHFFFAOYSA-N 467.168 4.348 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 16188095 BHFPGLPTBJSHQU-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 16740689 ABKBZUOCAWCJLG-MZLPPYGWSA-N 460.505 4.143 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cccc(SC)c4)c3N)n2)cc1 16954844 CHTGOOADHLFAQR-UHFFFAOYSA-N 482.591 4.273 0 40 JIAB COc1ccc(-c2nc3scc(CCNS(=O)(=O)c4cc(Cl)ccc4Cl)n3n2)cc1 16954889 HZQACYKBEDVNRW-UHFFFAOYSA-N 483.402 4.294 0 40 JIAB ClC(Cl)(Cl)C(N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 19319194 GVFBWTMJHYKXPR-UHFFFAOYSA-N 453.845 4.327 0 40 JIAB in-vitro CN1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)CC1 19920752 MPQJBOAEURRHGN-MUUNZHRXSA-N 464.569 4.154 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1SC 20007308 LBQXKAFQLHOLNH-HXUWFJFHSA-N 470.616 4.254 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3cccc(NS(C)(=O)=O)c3)ccc21 21744527 SZYPYDZOHVBKME-MRXNPFEDSA-N 479.558 4.370 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1C 22268111 URJOGAAXEPMIKH-HSZRJFAPSA-N 458.624 4.122 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276688 OVHRKYOMWMSKCX-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3ccccc3)nnc2[C@@H](C)N2CCCCC2)cc1 22333845 BTSPRDHVRKNWBF-HXUWFJFHSA-N 479.650 4.274 0 40 JIAB CCOc1cc(/C=c2/sc3nc([C@H]4[C@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 27024161 XTSFQMNVMJMYMO-OJLVUORRSA-N 494.400 4.081 0 40 JIAB C[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@@H]1CCS(=O)(=O)C1 27745310 CFOHFLYPTMWXJU-OXQOHEQNSA-N 475.513 4.208 0 40 JIAB O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)C1CCN(c2ccc(Cl)nn2)CC1 30607333 OWMWUSTZSNDJDP-UHFFFAOYSA-N 457.865 4.493 0 40 JIAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1 32740850 JSVUYSJHDUWNSN-OALUTQOASA-N 486.638 4.098 0 40 JIAB C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CSc1nnc(N2CCOCC2)n1Cc1ccccc1 32745458 JESHSGUROWMLIR-OAQYLSRUSA-N 491.661 4.082 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)cc3C)nnc2c1-c1ccc(OC)c(OC)c1 40372646 XHBWJUXMKOOPRT-UHFFFAOYSA-N 461.522 4.132 0 40 JIAB Cc1ccc(C)c(N2CCN(C(=O)c3cn(-c4cc(-c5nc(C(C)(C)C)no5)ccn4)cn3)CC2)c1 71768236 FXBVPXUZCFBXTN-UHFFFAOYSA-N 485.592 4.194 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1 71768282 FHOWDCYHHFMWGG-UHFFFAOYSA-N 454.412 4.144 0 40 JIAB O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@H]1c2ccccc2C(=O)N(C[C@H]2CCCO2)C12CCCC2 85878804 IFCCIXNUNRNEOZ-QTDJFWLRSA-N 479.665 4.099 0 40 JIAB biogenic COc1ccc(Cl)cc1N1C(=O)/C(=C/c2sccc2C)N=C1SCC(=O)N1CCCC1=O 95926035 ZBYIRCGDQCMUIT-PTNGSMBKSA-N 490.006 4.344 0 40 JIAB Cc1ccc(NC(=S)N(Cc2c(C)nn(C)c2C)[C@H]2CC(=O)N(c3cccc(C)c3)C2=O)cc1 96288459 ZCRDDEPTRXWGSW-QHCPKHFHSA-N 475.618 4.185 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3ccccc3N1[C@H]2C(=O)Nc1ccc(Cl)cc1 103461879 GIGLQGALMIHAOR-WZYRSQIMSA-N 463.965 4.354 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)N1CCOCC1 103467169 PMZXNAUXNJQUOT-HVTWWXFQSA-N 488.629 4.333 0 40 JIAB NC(=O)[C@H]1CCCN1Cc1cccc(NC(=O)Cc2csc(-c3ccc(Cl)s3)n2)c1 108956409 OAXNIQTUAHVTKE-MRXNPFEDSA-N 461.012 4.156 0 40 JIAB Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)n1 109475641 KVRICGKENCHXOE-UHFFFAOYSA-N 466.607 4.365 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 137762030 BFYBFBJZRGSEEE-ODAXIHTASA-N 473.891 4.241 0 40 JIAB Cc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1 138999919 YJQRYWYYMUNEFA-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(OC)c(Cl)cc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223113374 NUIYAAJGRRHJNE-FQEVSTJZSA-N 495.041 4.270 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223175922 NKFZJCNFZNYDOJ-DNVCBOLYSA-N 472.529 4.444 0 40 JIAB COC(=O)c1ccccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223330174 NCYQPOZJVBRVIV-GMWOSMDTSA-N 463.559 4.280 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1 223477521 ZJVIBAANYOSLBE-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2ccc(C)cc2)cc1 223732507 AMOBDDYXIPIYKL-UHFFFAOYSA-N 488.606 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2cccc(C)c2)cc1 223906256 NDVNWMLZGNXJKN-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224529116 AQZRAPXJQRJZOB-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 225478776 IVKYIGVSICVGPQ-DEOSSOPVSA-N 458.624 4.308 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(=O)O)c1)Nc1ccccc1 225512422 JIJDSIRNIBQSDU-DQEYMECFSA-N 497.580 4.182 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1 225571967 BYPLLBRCVCVXRP-XMMPIXPASA-N 450.966 4.413 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225742714 KVTPUAZVLJMKJE-KRWDZBQOSA-N 495.626 4.440 0 40 JIAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1cc(C)ccc1C 225931397 RGABXLNVODKFQG-INIZCTEOSA-N 465.413 4.054 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2ccc(C(=O)O)o2)cc1 226353460 VFBZWLCQUAXFDQ-UHFFFAOYSA-N 479.308 4.167 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500445 OJIUSQYEHOQGRM-ZJSXRUAMSA-N 476.581 4.399 0 40 JIAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@](C)(Cc1ccc(F)cc1)O2 257232022 GJAYDQZGTXEVAS-MHZLTWQESA-N 463.505 4.498 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)c1C 408650809 BSJMMNDDCVXXSS-GOSISDBHSA-N 454.482 4.063 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)c(C)c2)cc1 408674889 LNTWNLQWYTYCAJ-UHFFFAOYSA-N 480.586 4.158 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCSc3ccc(C)cc3)CC2)cc1 408694493 IQUWXDNMAXTLEO-UHFFFAOYSA-N 464.678 4.026 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409055649 CVQBQMGXZGGEAG-UHFFFAOYSA-N 480.586 4.228 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 409162283 ZMOPXJVOZCYEAS-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1 409248646 FDZJEFHPLSPFCS-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)Nc1c(F)cccc1F 409261885 FBAJBKYBPGEELX-UHFFFAOYSA-N 466.893 4.114 0 40 JIAB Cn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 409353992 WDGRTSRTQFRXQT-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367221 LMUCFSMVXGNDRF-UHFFFAOYSA-N 480.630 4.436 0 40 JIAB Cc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccc(Cl)cc2)cc1 409408496 DBFFHTZWHQYXLU-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB CC(C)n1nccc1[C@@H]1CN(C(=O)C2(F)CCC2)C[C@@]12CCCN(Cc1ccccc1)C2=O 585106467 QAMCKSVCXVMFKY-OFVILXPXSA-N 452.574 4.091 0 40 JIAB CC(C)N1CCOCCOc2ccc(C(=O)N3[C@H]4CC[C@H]3CC(O)C4)cc2Cc2cccc(c2)C1 643579871 IUTQMFFKZSSPKC-UIOOFZCWSA-N 478.633 4.025 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COCc3nc4ccccc4[nH]3)C2)o1 1848353276 KFQGWODSAIQNDJ-IBGZPJMESA-N 460.534 4.073 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 914753 GRGKPAUKXRHOIV-QFIPXVFZSA-N 468.619 4.440 0 40 JIAB COc1cc(OC)cc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c1 932302 PTKQKYLMRRNETP-UHFFFAOYSA-N 473.558 4.235 0 40 JIAB O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1ccccc1OCc1ccc(Br)cc1 1182326 UZZYXIJGYPZHMV-MOSHPQCFSA-N 493.313 4.400 0 40 JIAB COc1cccc(OC)c1C(=O)N(Cc1ccc(Cl)cc1)Cc1nc2ccccc2c(=O)[nH]1 1359710 NERPXQNSOOLONX-UHFFFAOYSA-N 463.921 4.436 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 2064946 JAZVQHHYGCEZNO-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CSC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O)C(=O)O 2116955 HMEMSLVCONYMPE-IBGZPJMESA-N 469.490 4.129 0 40 JIAB biogenic Cn1nc(-c2ccc(OCC(=O)N3CCC(Cc4ccccc4)CC3)cc2)c2ccccc2c1=O 2421767 RHTNPTBDMCRKHH-UHFFFAOYSA-N 467.569 4.461 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 2652597 IDDSCCVCNLKNPE-UHFFFAOYSA-N 480.586 4.380 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3ccccc3OC)c3cc(OC)c(OC)cc3c2=O)cc1 2691259 BFPQNRHTYRABHW-UHFFFAOYSA-N 459.498 4.315 0 40 JIAB O=C(Nc1ccc(OCc2ccccc2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1 3254710 ULMFOGPHPCFKMV-UHFFFAOYSA-N 456.589 4.367 0 40 JIAB O=C(COc1ccccc1C(=O)NC[C@@H]1COc2ccccc2O1)Nc1ccc(Br)cc1 3378554 FYQSPERMEPBPRC-GOSISDBHSA-N 497.345 4.036 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(Br)c1 4109546 UPHFKOQJQLSBGS-UHFFFAOYSA-N 454.324 4.257 0 40 JIAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)NCc1ccccc1 6093646 GIOMNDOLLGPNOX-CQSZACIVSA-N 478.979 4.064 0 40 JIAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)c3ccc(C)cc3)n(C)n2)cc1OC 8635501 MZURDJNKVPXAHS-WWNPGLIZSA-N 474.605 4.021 0 40 JIAB biogenic,in-vitro O=C1N(c2ccccc2)C(=O)C2(Cc3ccc(Cl)cc3N3CCOC[C@H]32)C(=O)N1c1ccccc1 8773706 LNLZHILTCZENHP-QHCPKHFHSA-N 487.943 4.288 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCc2ccc(F)cc2)cc1 8869685 AUGBHLDSOHQBDO-NRFANRHFSA-N 457.571 4.003 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccccc1 8895163 LBZODFDCOHQQSL-QGZVFWFLSA-N 467.547 4.088 0 40 JIAB CN(Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)Cc1ccccc1N1CCOCC1 8898151 OOTRVUWXYZDCNR-UHFFFAOYSA-N 464.566 4.259 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N1c2ccccc2OC[C@H]1c1ccccc1 9056485 QZWHQIRBKKYFQR-QFIPXVFZSA-N 495.626 4.125 0 40 JIAB COc1ccc(Nc2ccccc2NC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 9125710 ILEFLNAHOYNGGQ-UHFFFAOYSA-N 490.585 4.238 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1Br 9237789 UPVJZBUPORNUKC-SJORKVTESA-N 494.802 4.409 0 40 JIAB Cc1nn(C)c2c1[C@@H](c1ccc(C(F)(F)F)cc1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 9252663 DGPRADKAHSRXBW-MSOLQXFVSA-N 462.859 4.283 0 40 JIAB O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)NCc1ccccc1Cl 9319979 JTDZRUDVBBZITG-UHFFFAOYSA-N 489.959 4.355 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3C)s2)cc1 9364459 DLHUZYMFQMKNFU-UHFFFAOYSA-N 456.549 4.006 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3cc(C)cc(C)c3)s2)cc1 9364525 FPDISQGFBZHNBU-UHFFFAOYSA-N 470.576 4.315 0 40 JIAB COc1ccc(OC)c([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)c1 9382164 UOIRLDIXMMCKOY-HXUWFJFHSA-N 485.587 4.128 0 40 JIAB CCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccccc2Cl)cc1 9405124 BRDPLZAWXNMUMK-UHFFFAOYSA-N 465.966 4.181 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1nccnc1-c1nc2ccccc2s1 9515782 NWQGQKBHMLUVIF-UHFFFAOYSA-N 457.559 4.309 0 40 JIAB CCn1c(CSc2nnc(-c3ccco3)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9546837 BUBUCQQVWOYHEI-UHFFFAOYSA-N 473.580 4.166 0 40 JIAB COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 9569268 USEOTMOCDMBGRK-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB CCOc1ccccc1-n1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nnc1-c1cccnc1 9666670 ZXXYWHOZTXVNQA-NRFANRHFSA-N 488.573 4.017 0 40 JIAB C[C@@H]1Sc2ccc(C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)cc2NC1=O 9703771 YINJMRSHUVHUIM-AWEZNQCLSA-N 450.589 4.386 0 40 JIAB Cc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)CS(=O)(=O)c3ccc(Cl)cc3)nc12 9707999 JYSBYPCDDTYJPI-UHFFFAOYSA-N 486.446 4.280 0 40 JIAB COc1ccc(N2C(=O)N[C@@H](c3ccccc3C(F)(F)F)C(C(=O)N3CCOCC3)=C2C)cc1 9884350 KAKOGDIVQOWOMG-NRFANRHFSA-N 475.467 4.118 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(NS(=O)(=O)c2ccccc2)c1 9890242 RZPOZWVOGPXYQN-UHFFFAOYSA-N 472.950 4.232 0 40 JIAB Cc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc2s1 10186885 HPKXJKNZXYTQIJ-UHFFFAOYSA-N 456.014 4.359 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)ccc12 11866938 GBHPWWJUMFPQSY-PIKZIKFNSA-N 461.558 4.225 0 40 JIAB biogenic CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OC 11916950 XNQMQNHRTKKLFP-QHCPKHFHSA-N 451.519 4.217 0 40 JIAB O=C(CSc1cc(-c2ccccc2)ncn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 12017057 NCKCHDNIKBUMAA-UHFFFAOYSA-N 468.604 4.049 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(-n4nc(C)cc4C)n3N)ccc21 12732671 DMXSYRWAXYNIES-INIZCTEOSA-N 474.594 4.042 0 40 JIAB O=S(=O)(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccc(C(F)(F)F)c1 12780780 SOMDRXVYOKBNMR-UHFFFAOYSA-N 482.933 4.334 0 40 JIAB CCc1cc2c(COC(=O)CCc3c(C)c4ccc(OC)cc4oc3=O)cc(=O)oc2cc1O 12835376 KFWWZYBFDMFYIL-UHFFFAOYSA-N 464.470 4.160 0 40 JIAB CCc1nc(C)c2c(C)c(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)sc2n1 12871786 TXAXELSJEIIWDG-UHFFFAOYSA-N 488.635 4.306 0 40 JIAB CCOc1ccc(Oc2ccc(NC(=O)CN3CCN(C(=O)c4cccs4)CC3)cc2)cc1 12975877 PBBHFSRJQRLLAY-UHFFFAOYSA-N 465.575 4.336 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CCSc4ccc(Cl)cc43)c2)C[C@@H](C)O1 12998998 LBKUTXPHIQJVLI-STXHMFSFSA-N 481.039 4.105 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 13038024 GAPRCUWUISZKOI-IBGZPJMESA-N 454.596 4.065 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 13039536 TYELANYQHCWJKM-PEOGOYOCSA-N 454.567 4.102 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)o2)cc1 13135154 NVUVWOHTSKJTPO-UHFFFAOYSA-N 454.508 4.336 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)CNC(=O)c2ccco2)cc1 13506911 QCXHETCZDQHDGW-AREMUKBSSA-N 473.573 4.147 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 13668222 MCNGCUGCMKVNME-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 13680222 XIKCZIBJJKCUGT-UHFFFAOYSA-N 499.416 4.269 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc4[nH]ccc4c2)cn3C2CC2)CC1 13723392 AMZFHWLEKRVLJI-UHFFFAOYSA-N 473.552 4.351 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 13844284 WBXPEMODNFGIPD-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1 14239868 QTEJCUQVNXEIDQ-UHFFFAOYSA-N 496.814 4.264 0 40 JIAB CCOc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)CC)CC2)cc(OCC)c1OCC 14273494 LBGBVZUEQVDBJP-UHFFFAOYSA-N 469.582 4.194 0 40 JIAB O=C(NC(=S)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc2c(c1)OCCO2 14274093 UCEGRHLRRNMMCV-UHFFFAOYSA-N 476.377 4.471 0 40 JIAB CCOc1ccc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)cc1OCC 15781280 NQDMAKFITJXSJV-QHCPKHFHSA-N 475.538 4.470 0 40 JIAB COc1cc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1Cl 15949166 SQCQAXAURXWMOH-UHFFFAOYSA-N 486.977 4.357 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 19569162 GHPOTCZXBXJUBI-MHZLTWQESA-N 497.647 4.154 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(OC)c1 19820625 ZEWVNVVOSLPEPP-LOSJGSFVSA-N 469.541 4.403 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20020551 BHLOXKVJKMHTRQ-IBGZPJMESA-N 480.586 4.093 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1C 20021596 LNXVYLVNYVZNCH-IBGZPJMESA-N 468.575 4.369 0 40 JIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccc(F)cc5)CC4)nc3C2)c(OC)c1 20101535 MZCYRVOMOPZJEH-GOSISDBHSA-N 476.552 4.181 0 40 JIAB Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4cccc(NC(=O)C(C)C)c4)s3)CC2=O)cc1 20367584 YQGGLNSKTVCFOT-KRWDZBQOSA-N 463.563 4.214 0 40 JIAB COc1ccc(CN2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2cccs2)N2C=Cc4ccccc4[C@@H]32)cc1 20463431 BPVUKDFLTUMRHL-KIHHCIJBSA-N 470.550 4.151 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573964 FLJVRFLCSZRGSZ-VWLOTQADSA-N 461.518 4.052 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1OCC 20923852 JMDUBZIQWNXYDX-UHFFFAOYSA-N 465.506 4.040 0 40 JIAB CCOc1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nnc2-c2c[nH]c3ccccc23)cc1 21230400 HQIALQYEQPAHMC-HXUWFJFHSA-N 478.578 4.126 0 40 JIAB Cn1c(=O)c2ccccc2n2c(CNc3ccccc3C(=O)Nc3ccc(Cl)cc3)nnc12 22025004 NTDDRJVJPOSRGD-UHFFFAOYSA-N 458.909 4.099 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(C)c1 22708489 KQQKVBCDIQMYAJ-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 22928768 YWNVNCVBZRNYBY-QHCPKHFHSA-N 483.016 4.108 0 40 JIAB Cc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)N1CCN(c2ccccc2Cl)CC1 23138501 FMNSIVFYTONXME-UHFFFAOYSA-N 487.000 4.054 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 23295573 DJVSZMQMPCXNCK-OAHLLOKOSA-N 463.456 4.090 0 40 JIAB CCn1c(CN[C@H](c2ccccc2)c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 23983800 IXCKYTKXJIMPLS-HSZRJFAPSA-N 454.621 4.247 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)s1 24723645 HFJDSNGACDNHHI-UHFFFAOYSA-N 452.355 4.172 0 40 JIAB CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCC 27563732 MNPWCXNPHZDSTE-KRWDZBQOSA-N 465.348 4.079 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cccc(OC4CCCC4)c3)c2)C[C@@H](C)O1 29028438 XFKFSZVBWXPWJK-HDICACEKSA-N 458.580 4.058 0 40 JIAB CCOc1cccc(CNC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 30750977 UUKFDHXLXVVLPA-HSZRJFAPSA-N 486.977 4.011 0 40 JIAB COc1ccc(NC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 32616040 NBYQPGXVSMHLEA-INIZCTEOSA-N 482.587 4.089 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1 32640875 HEGTWTWJZVSGEF-QZTJIDSGSA-N 451.411 4.033 0 40 JIAB COC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2[C@@H]1c1ccc(O)cc1 32655296 WMAZFHRAYLDINU-GOSISDBHSA-N 469.950 4.426 0 40 JIAB COc1ccc(-c2c[nH]c3c(SCC(=O)Nc4cc(OC)ccc4OC)ncnc23)cc1 33169970 DOCNHZBIROWILX-UHFFFAOYSA-N 450.520 4.382 0 40 JIAB CCCN(CCC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2ccc(Br)c(C)c2)c1C 40155635 GRLVCMOCUBCONO-UHFFFAOYSA-N 485.448 4.020 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccccc2)c1 44791994 AAVRZYGLIYRCFL-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 44802701 RANWYGWLIAUUNM-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COc1ccccc1C(=O)Nc1ccc2c(c1)nc(CCN1CCN(c3ccccc3)CC1)n2C 57264304 NDZISKMUANUFSN-UHFFFAOYSA-N 469.589 4.199 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 57333590 XINUPQHTBOOZSF-ZDUSSCGKSA-N 453.322 4.023 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)cc1 57487475 GDBZVMQPCWYODX-UHFFFAOYSA-N 464.572 4.445 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C)ccc1Br 64987234 HNJZMDHZMYLKLD-UHFFFAOYSA-N 489.395 4.445 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2CC)cc1 100821112 MNRHXMIMOCAWSW-XDOYNYLZSA-N 452.001 4.148 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)nc3ccccc3c2=O)c1 107324595 VMRISUYNARFJPL-MSQSPTIYSA-N 463.603 4.427 0 40 JIAB COc1ccc(Cl)cc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc3ccccc23)CC1=O 111882390 IMOJENXZLUNZSA-INIZCTEOSA-N 452.894 4.037 0 40 JIAB CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@]46CC[C@]23C)O1 136291878 WENNXORDXYGDTP-CTXIWLTRSA-N 490.725 4.437 0 40 JIAB C[C@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222659679 DSLMLSHQBXYKJD-KRWDZBQOSA-N 486.977 4.184 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1OC 222945037 KXIGAUVZUBYMAO-UHFFFAOYSA-N 486.615 4.255 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223174815 HXPAVEVADCDUII-XMMPIXPASA-N 478.564 4.162 0 40 JIAB CCCC[C@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 223858365 YDZFIRUHKOECGE-SFHVURJKSA-N 478.586 4.125 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccccn2)N1c1ccc(N2CCOCC2)cc1 223921083 PPYSVUZKXNAOGI-FTJBHMTQSA-N 482.613 4.281 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 224118690 SJBCIRMMMAVZBM-INIZCTEOSA-N 489.410 4.442 0 40 JIAB Cc1nc(-c2ccccc2)sc1C(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1 224259816 FNTQWUHBYFEMLE-UHFFFAOYSA-N 456.575 4.487 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)cc1 224590716 XKBFYHKEUDBQFA-OAQYLSRUSA-N 474.648 4.372 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(OC)c3)S(C)(=O)=O)cc2)cc1 224693965 SYEURPSIXRQAOE-UHFFFAOYSA-N 496.629 4.423 0 40 JIAB COc1ccc(C(=O)NCc2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224797526 UUNJSIXVCYYUNV-UHFFFAOYSA-N 476.957 4.238 0 40 JIAB Cc1cc(C)c(N(CCCC(=O)NCCOc2ccccc2Cl)S(C)(=O)=O)c(C)c1 224823363 QPPVQEWFXLFVBA-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1 224824730 BLOXDVSXHUIJEF-UHFFFAOYSA-N 460.640 4.306 0 40 JIAB Cc1ccc(CN(CC(=O)N[C@@H]2CC3(CCCCC3)Oc3ccccc32)S(C)(=O)=O)cc1 224905126 PCEWZBOOODHYBA-JOCHJYFZSA-N 456.608 4.100 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225031133 CIQFFYSYPUVIKC-UXHICEINSA-N 457.574 4.440 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 225184887 ARASCJJNULXBKR-GOSISDBHSA-N 461.537 4.273 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)c(F)c1 225498468 MBIDSHVJXRTWIR-UHFFFAOYSA-N 476.998 4.214 0 40 JIAB O=C(c1cccc(Nc2ncccn2)c1)N1CCC[C@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257209500 BQQUZKJNFOWQRY-VWLOTQADSA-N 461.497 4.381 0 40 JIAB Cc1cccc(C2(C(=O)N3CCC4(CC3)C[C@H](Cc3ccccc3)N(C)C4=O)CCOCC2)c1 257261644 LIFRIARCULLGBD-VWLOTQADSA-N 460.618 4.125 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5ccncc5)cc4)CC3)CO2)O1 257263169 LOSFDJXPVAYIJT-CLCZQPDDSA-N 464.606 4.469 0 40 JIAB COCCC(=O)N[C@]1(C)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 257277430 NXXMLDWGWQGBLC-QZNHQXDQSA-N 465.999 4.248 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)cc2)cc1Cl 408550978 GNOBQUOBKFAWSF-UHFFFAOYSA-N 488.949 4.370 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)c1 408600651 BSTULQVNMKEIMD-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB COc1ccccc1CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408611355 WTZINIJVGGXOCO-FQEVSTJZSA-N 493.412 4.208 0 40 JIAB COc1ccc(N(CC(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1Cl 408617443 GNTXEJPGZLLSGB-UHFFFAOYSA-N 458.967 4.020 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC[C@@H](C)C[C@H]4C3=O)c(C)c2)CC1=O 408651957 CSXYZSRHBASARM-JCXROGDPSA-N 474.557 4.188 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]2C1 408653677 AHTCVOXKCUONNT-OLMNPRSZSA-N 488.462 4.427 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccc1 408659595 VZVRANSAFOJHOA-BQLROHOASA-N 495.362 4.287 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2CC)cc1 408660556 APWRSYMFBVCPOL-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1C 408666282 YADPFCACZAABOK-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB Cc1cccc(CSCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)c1 408678940 KXKDLSMLACZLGH-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB Cc1nnc(NC(=O)CCCC(=O)O[C@@H](C)C(=O)c2ccc(OCc3ccccc3)cc2)s1 408688044 PUALSZAAVPMXHA-INIZCTEOSA-N 467.547 4.349 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 408923003 DKLZSBHJSXXGCG-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)c(OC)c1 408924674 PWTAGUWMKBQYDS-UHFFFAOYSA-N 486.615 4.401 0 40 JIAB O=C(NCCSc1ccccn1)c1ccc([C@@H]2SCC(=O)N2CCc2ccccc2)cc1 408973332 LQVUWDBFWSLJBC-VWLOTQADSA-N 463.628 4.420 0 40 JIAB O=C1NC(=O)C2(CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccc(-c4ccccc4)cc3)CC2)N1 521326039 JQJSTDVFNXGTAL-UHFFFAOYSA-N 491.551 4.021 0 40 JIAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N2CCC[C@@H]2c2nnc3ccccn23)c2ccccc21 575443308 KIJCPWIETCURKI-IFMALSPDSA-N 488.592 4.021 0 40 JIAB CC(C)CC(=O)N1CCCN(C(=O)CCCc2nc3ccccc3n2C)CCNCc2ccccc21 643557109 DOSNNSGRTXJIIV-UHFFFAOYSA-N 489.664 4.297 0 40 JIAB CC(C)c1nnc(CCC(=O)N2CCC3(CCCCc4ccccc4OC[C@H](C)NC3=O)CC2)o1 643562881 UEROMEBKFRPZKM-FQEVSTJZSA-N 482.625 4.045 0 40 JIAB Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OCCN(CC4CC4)C3)CC2)nn1C 643570619 LCDQKBOJIAHNQT-UHFFFAOYSA-N 464.654 4.468 0 40 JIAB O=C(NCC1(N2CCCCC2)CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 1135450199 DHPYPEHSQXGPDS-UHFFFAOYSA-N 455.624 4.406 0 40 JIAB CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 686793 VBQANRCSMPSNHY-LICLKQGHSA-N 492.313 4.100 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccco1)C(=O)[C@H]1COc2ccccc2O1 931057 YGMRSGOWPVDSMG-RPWUZVMVSA-N 464.518 4.231 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccc(C)o2)cc1 1339161 SPBZXTPORIDSRZ-MHZLTWQESA-N 497.555 4.321 0 40 JIAB CCCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(C(=O)OC)cc2)C1=O 2147213 KSEZDMIBYPOAGV-OZXSUGGESA-N 473.573 4.220 0 40 JIAB biogenic Cc1c(C[C@H](C)O)c(=O)oc2cc(OCC(=O)Nc3ccc(Br)cc3)c(Cl)cc12 2194950 HYVSQYGLIHVJAP-NSHDSACASA-N 480.742 4.458 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(F)cc2)s1 2720850 RPWIGXSMQSYTAT-UHFFFAOYSA-N 480.550 4.151 0 40 JIAB O=C(COC(=O)c1ccc(I)cc1)Nc1cc(Cl)ccc1Cl 3263467 PDVWHKODDBBOEZ-UHFFFAOYSA-N 450.059 4.394 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC[C@@H]4CCCO4)c(Cl)c3N2)cc1 7060039 AEDUETLJZQCMTK-ZNMIVQPWSA-N 458.868 4.114 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3[C@H](CC[C@@H]2C1)[C@@]1(O)CC[C@H](c2ccc(=O)oc2)[C@@]1(C)C[C@H]3OC(C)=O 8382442 LSVBISYQIASKDL-MDYHJCIDSA-N 486.605 4.354 0 40 JIAB biogenic,in-vitro CCOCCCNC(=O)c1c(NC(=O)c2nc(SC)ncc2Cl)sc2c1CCCC2 8612087 UUHNOUYAHYQYPY-UHFFFAOYSA-N 469.032 4.201 0 40 JIAB COCCn1c(S[C@H](C)C(=O)NCC2CCCCC2)nc2sc3c(c2c1=O)CCCC3 8639862 CCECHURPKKYRBJ-OAHLLOKOSA-N 463.669 4.160 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)S/C(=C/c3ccccc3)C2=O)sc2c1CCCC2 8700750 LGWLLMGVEBFTOY-SFQUDFHCSA-N 470.572 4.479 0 40 JIAB Cc1c(N2C(=O)[C@@H](C)S[C@H]2c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 8716648 IKJYSAAPNBHLPQ-SZNDQCEHSA-N 458.381 4.414 0 40 JIAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)cc(C)c2)cn3C2CC2)CC1 8744948 RNSITEPZMWYCAG-UHFFFAOYSA-N 476.552 4.013 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 8777513 YCHFXJSNQOMWCQ-UHFFFAOYSA-N 476.558 4.439 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)c3cccc(OC)n3)[C@@H]2c2ccccc2OC)cc1 8780535 CNMACWVMEDCZRP-RLWLMLJZSA-N 475.545 4.255 0 40 JIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3n2)cc1 8894402 RQGNSYNYDYBHDG-UHFFFAOYSA-N 475.574 4.435 0 40 JIAB O=C(Cn1c(=O)c(CNc2ccccc2)cc2cc3c(cc21)OCCO3)Nc1cccc(F)c1 9228303 VFPAWMZUWKFOCM-UHFFFAOYSA-N 459.477 4.163 0 40 JIAB Cc1ccccc1COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 9254481 NXNYLQQMQLVWSA-UHFFFAOYSA-N 474.542 4.417 0 40 JIAB CCSC1=NC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)N=C1c1ccc(OC)cc1 9300163 IYYPRJZVSHZQOU-UHFFFAOYSA-N 471.648 4.447 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)n1 9409312 JJEVZVKLBGGFLM-UHFFFAOYSA-N 493.014 4.092 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(NC3CCCCC3)s2)ccc1C 9631492 DLCDJHCDFXEUHH-UHFFFAOYSA-N 497.712 4.352 0 40 JIAB Cc1csc(SCc2c(C(=O)NCC(=O)Nc3c(C)nn(C)c3C)oc3ccccc23)n1 9645835 IPOLISVUDUQJFW-UHFFFAOYSA-N 469.592 4.209 0 40 JIAB C[C@@H](NC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)c1ccc(S(C)(=O)=O)cc1 9683326 AVFTUOYOXKPTHX-MRXNPFEDSA-N 451.573 4.495 0 40 JIAB C[C@@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)Cc1ccccc1 9847192 LDQDNHZIQWLUGE-LJQANCHMSA-N 495.601 4.108 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(C)cc3C)C2)cc1Cl 9974711 AHNULDRPSPVVQD-QGZVFWFLSA-N 450.988 4.313 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3C[C@@H]2C)cc1 10327096 DLTQZPGDWDFJGA-FQEVSTJZSA-N 493.604 4.236 0 40 JIAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)C(=O)c2c(C)[nH]c3ccccc23)nc(O)c1C 11854991 XKBMZHIBAVWHHX-UHFFFAOYSA-N 472.530 4.324 0 40 JIAB CC(C)c1cc(O)nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 12008017 HOAXWUXHDNOHKY-UHFFFAOYSA-N 489.532 4.482 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c(C)c1 12180354 WISJADDAVXUSSB-UHFFFAOYSA-N 463.559 4.347 0 40 JIAB COc1ccc(NC(=O)c2c(F)c(F)c3c(c2F)N(CCc2ccccc2)CCS3(=O)=O)cc1 12325166 YAFDXQWCVKNCBT-UHFFFAOYSA-N 490.503 4.201 0 40 JIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1CC(=O)Nc1cccc(C(=O)NC2CC2)c1)OCCO3 12733190 YIUNPKUSBSNMFO-SFHVURJKSA-N 475.589 4.177 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nc(C(F)(F)F)nc3ccccc23)cc1OC 12797901 GKKDMDAAKCSEPO-UHFFFAOYSA-N 465.497 4.459 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@@H]3CCCC[C@@H]3C)nc2s1 12821920 PIYMPOBUMUKDQM-WMLDXEAASA-N 467.624 4.410 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3nc(-c4ccccc4)c(C(C)=O)s3)CC2=O)c(OC)c1 12874480 SAMZAEZCQARAEB-MRXNPFEDSA-N 465.531 4.022 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)CC1 12918963 AAYKRWSQWKTMNX-IBGZPJMESA-N 478.618 4.059 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H]2CCCO2)c1 13120280 IYTCCFCTOCCLEZ-MRXNPFEDSA-N 474.966 4.221 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4cccs4)n12)CC[C@H](C)C3 13499852 XIGMBNGUQMLXHQ-LBPRGKRZSA-N 457.650 4.496 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 13562543 XVFWHWOEIUKHEQ-ROUUACIJSA-N 466.607 4.280 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4ccc(O)cc4)cc3s2)cc1 13692616 FLTOCYAPQPGQDD-UHFFFAOYSA-N 455.517 4.064 0 40 JIAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)c3cccc(NC(=O)C(C)C)c3)s2)CC1=O 13944520 LKHNKKRXEPUQET-SFHVURJKSA-N 477.590 4.468 0 40 JIAB CCc1ccc(N2C[C@@H](c3nnc(NC(=O)c4ccc(NC(=O)C(C)C)cc4)s3)CC2=O)cc1 13944556 BTRUSPVFECVZGC-SFHVURJKSA-N 477.590 4.468 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc12 14128836 GJSVJVCOPLABLA-UHFFFAOYSA-N 451.518 4.438 0 40 JIAB CCc1ccc(-n2nnc(C(=O)OCc3nc(-c4cc(OC)c(OC)c(OC)c4)oc3C)c2C)cc1 16841266 TWYXVCVYGYUGPK-UHFFFAOYSA-N 492.532 4.484 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19569175 IRJOCCCKGNUVGQ-RUZDIDTESA-N 454.578 4.394 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 20023958 ZZINUJZRHMIJMD-FQEVSTJZSA-N 466.603 4.026 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2C)c2cccc(C)c2)cc1 20107488 DLXFBTFMPRHPMJ-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB C[C@H](C(=O)NCc1ccc(-n2ccnc2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20462300 WPHMXGNFLRGLDF-HXUWFJFHSA-N 490.585 4.136 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)c(Cl)c3)cc2)c1 20483395 CBNIKPOQOQWSQC-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2ccc(O)c(OCC)c2)n2c1nc1ccccc12 20638286 BIVUGAFRILASDW-FGZHOGPDSA-N 451.523 4.056 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCc1ncc(-c2c(F)cccc2F)o1 21479360 RKCKTRSSQIZQRC-UHFFFAOYSA-N 489.544 4.172 0 40 JIAB COc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1F 22107838 CUJPJFWRFFEICB-UHFFFAOYSA-N 465.554 4.271 0 40 JIAB C[C@@H](OC(=O)c1ccc(NC(=O)c2cccs2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 22219691 RBXDLUYUBHUERR-QGZVFWFLSA-N 479.558 4.021 0 40 JIAB COc1ccc(CNC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1OC 22503600 DGJZRWSVJWPSEL-UHFFFAOYSA-N 481.574 4.167 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)c1 22536885 UYQRBPIYMXOVMN-GOSISDBHSA-N 456.539 4.500 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1OC 23386013 XSVJDYWXMCJYDY-WMZOPIPTSA-N 458.942 4.082 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)OCO2 23533394 ISFABJHRBBOLRU-UHFFFAOYSA-N 462.487 4.189 0 40 JIAB O=C(Nc1cccc(CN2C(=O)CNC2=O)c1)c1ccc(-c2ccc(Br)cc2)s1 24925095 VOZPDDRLZLIPBA-UHFFFAOYSA-N 470.348 4.482 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccco2)c(C(=O)Nc2cccc(Cl)c2)n1 27661990 IPVMCEAMEVDJJW-UHFFFAOYSA-N 486.937 4.179 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCO)N(Cc1ccccc1)c1ccccc1 29265980 XIRNPCXGXVFVMJ-UHFFFAOYSA-N 459.571 4.104 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCC4)c3)sc2C)cc1 32981875 RVWQTXRCPZSPNU-UHFFFAOYSA-N 487.603 4.173 0 40 JIAB O=C(COc1ccccc1F)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33068249 KYXKNSQIIXKXKN-UHFFFAOYSA-N 453.857 4.084 0 40 JIAB COc1ccc(NC(=O)Cn2nc3c(Sc4ccccc4)nc4ccccc4n3c2=O)cc1Cl 33262562 PXXMOWHMGCTWKH-UHFFFAOYSA-N 491.960 4.496 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](CC)c3nnnn3C(C)(C)CC)cc2c1 33936962 ILKVRSZPEAXSEL-GGAORHGYSA-N 466.630 4.354 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 35078199 MREQXCHXNYYCMC-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1cc(NC(=O)CN2CCN(C(=O)c3cc(-c4ccc(Cl)s4)nc4ccccc34)CC2)no1 35292545 IRERTRGYEYREGT-UHFFFAOYSA-N 495.992 4.310 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)c(C)cc3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313523 XRBUOJIYWLGQKB-SANMLTNESA-N 469.541 4.345 0 40 JIAB O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)N1CCN(Cc2ccncc2)CC1 36357463 RTGMJRBOFKUHDY-UHFFFAOYSA-N 489.959 4.232 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 38773210 ILWXXYJGNJBIIW-GOSISDBHSA-N 486.565 4.306 0 40 JIAB Cc1ccc(CN2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)CC2)cc1 39753183 DQPBZXDKZHVAKR-UHFFFAOYSA-N 469.651 4.410 0 40 JIAB COc1cccc(N2CCN(C(=O)c3ccccc3NC(=O)Nc3ccc(Cl)cn3)CC2)c1 40119596 VEUZNTVCGPIDGE-UHFFFAOYSA-N 465.941 4.350 0 40 JIAB COc1cc(NC(=O)C2(N(C=O)C[C@@H]3CCCN4CCCC[C@H]34)CCCCC2)cc(OC)c1 43883938 JLPYNQCQUQSIHQ-GBXCKJPGSA-N 457.615 4.068 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 59471948 VOAJPSFDQAPPDR-UHFFFAOYSA-N 468.575 4.003 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@H](c4ccc5c(c4)OCO5)[C@@H]32)c1 66091742 DNCCLDVZUFKAEB-SFTDATJTSA-N 459.506 4.149 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc(F)c(Cl)c4)ccn3n2)cc1C 67260894 OYEBVANQHFUJNS-UHFFFAOYSA-N 452.917 4.279 0 40 JIAB CC(C)(C)OC(=O)N[C@@H](c1ccc(Br)cc1)[C@@H](O)C(=O)OCc1ccccc1 83259270 YVXAQSYELUUGGX-ZWKOTPCHSA-N 450.329 4.119 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccc(F)cc2)cc(OC)c1OC 96335947 SERUDIVSEZFMDA-PXDATVDWSA-N 491.471 4.490 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)c1 102087430 YXOUAPPFIXFULU-CRNSPECLSA-N 484.552 4.453 0 40 JIAB O=C1[C@H]2[C@@H](c3ccc(O)cc3)N(c3ccccc3)O[C@H]2C(=O)N1c1cccc(C(F)(F)F)c1 102707527 KYZALOBKRFRTDX-PWRODBHTSA-N 454.404 4.462 0 40 JIAB COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)cc1 107448017 IZPKLWOLXUNOKO-ZCAHQSPASA-N 454.592 4.450 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 222593084 JLKUZDBFAWIWIZ-QHCPKHFHSA-N 465.391 4.378 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@H]2C)c(C)c1 222816868 JLERDBCKKMUNFO-MRXNPFEDSA-N 495.439 4.145 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 222922353 LTCFMAQAUASRES-LJQANCHMSA-N 482.602 4.469 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1 223654241 WORNUSQIASYKBM-QHCPKHFHSA-N 476.639 4.123 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223761966 WPXXWQGLVLQYDR-UHFFFAOYSA-N 459.395 4.078 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2ccccc21 223827617 IBELMKNIRATFMC-QFIPXVFZSA-N 486.634 4.221 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)s2)cc1 224088647 BUMJIRKIEFENCW-OAHLLOKOSA-N 458.609 4.436 0 40 JIAB Cc1cccc(CN(C(=O)CCCN2C(=O)c3ccccc3C2=O)[C@H](C)C(=O)NC2CCCCC2)c1 224724897 NGXUVZMWUBIWCZ-OAQYLSRUSA-N 489.616 4.237 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225642692 JXCUEEIFASDNID-HSZRJFAPSA-N 450.966 4.413 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)c1ccc(Cl)c(N(C)S(C)(=O)=O)c1 225971422 DTDLPYXTQUQNQZ-LLVKDONJSA-N 457.777 4.090 0 40 JIAB CC(=O)N[C@H](CC(C)C)C(=O)N1CC[C@H]2O[C@H]3c4cc(Cl)ccc4OC(C)(C)[C@@H]3C[C@H]2C1 257241476 HYDLGDWAGSFCSK-JKKPUEDXSA-N 463.018 4.357 0 40 JIAB O=C(O)COc1cccc(C(=O)N[C@@H]2CCC[C@@H](Nc3cccc(Oc4ccccc4)c3)[C@@H]2O)c1 257292217 QKNCLEHTHHMOHA-MZKUHISZSA-N 476.529 4.066 0 40 JIAB COc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccc(-c4cnn(C)c4)nc3)CC2)c1 257308679 TXRUONZFZYMUBV-UHFFFAOYSA-N 470.533 4.093 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)COc1cccc(F)c1)[C@H]2Cc1ccccc1 257327776 XCQLMRGGBGIRNM-WOKGGPCBSA-N 450.554 4.206 0 40 JIAB CCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@@H](O)CC)n1 257328033 XDVLEMBDEZLWQR-KRWDZBQOSA-N 454.523 4.492 0 40 JIAB C[C@H](NC(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O)c1ccc2c(c1)OCCO2 260834477 MJOGUJSXXAOIFK-OALUTQOASA-N 496.585 4.282 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccc(Cl)cc1)Nc1ccc(Cl)cc1 408542081 GNNSGFXVMGZHGC-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB COc1ccc(S(=O)(=O)NCCCOC(C)C)cc1NC(=O)c1ccc(Cl)cc1Cl 408558473 JEQZMZZBGGYNFS-UHFFFAOYSA-N 475.394 4.348 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408585240 XZXGCRQSEDBGTK-UHFFFAOYSA-N 450.604 4.459 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)CCc1ccccc1)c1ccccc1 408613435 UFVDVUVSONRJEZ-NRFANRHFSA-N 466.603 4.336 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408651357 CGJOEQKMEJZXII-GQDRMJRRSA-N 498.579 4.081 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c1 408659548 KBKMYXTYVGMHGF-GOSISDBHSA-N 456.498 4.456 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408664807 KIRGSJSVQRORNY-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 408700434 FYTXJZXZOWVURE-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)[C@@H](C)NC(=O)OCc1ccccc1 408737745 OHYWMBCGGLVOMF-CQSZACIVSA-N 452.292 4.161 0 40 JIAB CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(N)=O)cc(Cl)c1OCc1ccc(Cl)cc1 408815787 SDLRSSAHRNAMNS-SFHVURJKSA-N 450.322 4.084 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(OCc4ccccc4F)cc3)C2=O)cc1 409016885 LDDMFBYCFUVBDG-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB O=Cc1cn(CC(=O)Nc2cccc(I)c2)c2ccc(Br)cc12 409199923 FSKKLYDUVKYTRA-UHFFFAOYSA-N 483.103 4.460 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c(OC)c1OC 409411102 CBXMVRSMWKURDI-OQLLNIDSSA-N 482.558 4.474 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)CCc2ccccc2)Cc2ccccc21 643581618 YQTWWFZMDLNDBK-UHFFFAOYSA-N 477.649 4.276 0 40 JIAB CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](Cc2cc(Nc3nccs3)ncn2)C1 2037834921 IFZBKPZIZHOTEH-HKUYNNGSSA-N 488.658 4.397 0 40 JIAB COc1cccc(CN2CCCC[C@H]3CN(CC[C@H]3OC)C(=O)c3cccc(c3)OCC2)c1OC 2037981175 XXKBDPALKZLJSM-WIOPSUGQSA-N 482.621 4.246 0 40 JIAB Cc1cccc(C(=O)N[C@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)c1 836741 IEIHTIDGUMPXQR-MRXNPFEDSA-N 460.770 4.106 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C(=O)O)(c5ccccc54)[C@@H]3C2=O)c(Br)c1 849912 WZVIOFSPWODMMR-YPHDTHBOSA-N 488.337 4.393 0 40 JIAB Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(Cl)cc2)c1 1071854 HFEDEONIIUZLIO-UHFFFAOYSA-N 489.018 4.484 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2149286 SQUCESULCYBBJP-LJQANCHMSA-N 457.548 4.025 0 40 JIAB biogenic CCOc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1 2231795 YLVQTNHSVQTSHR-CMISJSSVSA-N 480.589 4.423 0 40 JIAB CSCC[C@H](C(=O)Nc1ccc2nc(SC)sc2c1)N1C(=O)c2ccccc2C1=O 2617792 JVHQDXIVLZRBIT-MRXNPFEDSA-N 457.602 4.375 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(Cl)c(N)c2)c(C)n1C[C@@H]1COc2ccccc2O1 2635147 MVDADTQEBGDKEP-QGZVFWFLSA-N 454.910 4.220 0 40 JIAB Cc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1 2691675 NRXZEGVLXJXBAJ-UHFFFAOYSA-N 468.481 4.060 0 40 JIAB COc1ccc(C(=O)c2cnc3ccc(F)cc3c2S(=O)(=O)c2ccc(OC)cc2)cc1 2692675 IMBWLNNJKPSBML-UHFFFAOYSA-N 451.475 4.455 0 40 JIAB COc1ccc(C)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12 2723931 WCIWSTIOPZORCU-UHFFFAOYSA-N 459.593 4.286 0 40 JIAB CC(C)CCn1nc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2c1=O 3279983 GNAAJJMZWGWMNR-UHFFFAOYSA-N 477.439 4.137 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 3331659 HZMSDVWXZCDTAM-OALUTQOASA-N 486.634 4.274 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3F)n2CCc2ccccc2)c2ccccc2N1 3421489 BFXNEQAYZLADET-UHFFFAOYSA-N 487.560 4.404 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12 4103141 FLHFYKNRDBZYFD-XUZZJYLKSA-N 476.625 4.138 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cccc(C)c3n2)c1 8673376 HGLZBLUZNHAQIZ-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1nc(SCC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2c(C)c(C)sc2n1 8747861 OYJFCNBJZZTGKX-UHFFFAOYSA-N 461.634 4.304 0 40 JIAB Cc1[nH]c2c(C(F)(F)F)cccc2c1CCNC(Nc1ccccc1)=C1C(=O)N(C)C(=O)N(C)C1=O 8777881 MJTPFUNMPJRGPD-UHFFFAOYSA-N 499.493 4.001 0 40 JIAB COCCCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nnc1-c1ccccc1Cl 8989467 LLTUPSXCHMPHMF-OAQYLSRUSA-N 487.025 4.044 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094884 LMKUFGHTRBQNOO-OAQYLSRUSA-N 458.967 4.267 0 40 JIAB CCCCc1ccc(-n2c(-c3ccc(Cl)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9110695 QVRIGVVJMMCZNB-UHFFFAOYSA-N 461.953 4.339 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2ccccc2Br)[C@@H]2CCS(=O)(=O)C2)cc1 9191907 PFOBACVVRHDMBX-GOSISDBHSA-N 450.398 4.402 0 40 JIAB COc1cccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc(C)cc3)n2-c2ccccc2)c1 9265193 DNFFDMYKJITQML-UHFFFAOYSA-N 487.585 4.496 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)cc1 9283655 MKRPSYJDABPBIH-UHFFFAOYSA-N 468.513 4.037 0 40 JIAB CCOc1ccc2ccccc2c1C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)C[S@@](=O)C2 9413368 OYGFCLXWXVBRGX-MGBGTMOVSA-N 461.543 4.447 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CC(C)C)C(=O)NC1CC1)CC2 9418894 QKXKNJANJPGVIX-DHLKQENFSA-N 483.584 4.193 0 40 JIAB CC[C@@H](C)c1ccc(-n2c(S[C@@H](C)C(=O)NC(N)=O)nc3ccc(Cl)cc3c2=O)cc1 9442714 BYPHLEZZNYETAM-OLZOCXBDSA-N 458.971 4.228 0 40 JIAB CC(C)c1ccc(OCc2nnc(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)n2N)cc1 9589385 GWGCHDHZLHNMNP-JTSKRJEESA-N 465.623 4.369 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 9712487 PRDLXYVECRLGQV-UHFFFAOYSA-N 486.483 4.005 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2cc(C)ccc21 9752934 QZRMJNQHXGXYAM-AREMUKBSSA-N 491.544 4.061 0 40 JIAB COc1ccc(C(=O)NCCc2ccc(-c3csc(C)n3)cc2)cc1S(=O)(=O)NC1CCCC1 9779785 AZISHLQNGLHPGR-UHFFFAOYSA-N 499.658 4.321 0 40 JIAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 9906154 BJZDHBKAKKJXHA-UHFFFAOYSA-N 457.530 4.061 0 40 JIAB CN1CCN(c2ccc(Cl)cc2NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1 9955367 FXVBNVNDSIJDRP-UHFFFAOYSA-N 475.420 4.236 0 40 JIAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1 10273699 HDIYMRWSSCAEAV-VWLOTQADSA-N 480.973 4.064 0 40 JIAB CCCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1 11914052 GLZFDWMKIMYONH-HNNXBMFYSA-N 470.385 4.051 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2ccccc2)C2=NCCCN12)Nc1cccc(Cl)c1 12391747 HTDGTXLNJGQCAO-UHFFFAOYSA-N 450.955 4.351 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12532619 MMDMQOWUUKFQFY-UHFFFAOYSA-N 499.643 4.477 0 40 JIAB CC1CCN(C(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)CC1 12684292 FXTQZSKAGGETLW-UHFFFAOYSA-N 472.467 4.368 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)cc1 12713677 GOWGOKIZUKVEDD-VWLOTQADSA-N 489.551 4.268 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)c3cc(C4CC4)nc4c3c(C)nn4C)n2)cc1 12794185 WIRIDVUGNTZPBO-UHFFFAOYSA-N 474.565 4.356 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H](C)c3cccc(Cl)c3)ccc2Cl)C[C@@H](C)O1 12820827 AJZFAWXEVPXOEK-RBSFLKMASA-N 471.406 4.282 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(N3CCC[C@@H](C)C3)c(=O)cc1[C@@H](NC(C)=O)CC2 12861719 GUNJNHSMDNDQTQ-IERDGZPVSA-N 466.578 4.099 0 40 JIAB biogenic CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)c1 12944557 CIIBUJPFVZSWIA-HSZRJFAPSA-N 475.010 4.211 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)c1ccc2c(c1)OCCO2 12991949 FTNDGKYKPTTWEG-MRXNPFEDSA-N 486.977 4.427 0 40 JIAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(F)cc2)cc1 13084615 HKMVGIAICKDNBP-QGZVFWFLSA-N 468.616 4.209 0 40 JIAB CSc1nn(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cn3)cc2)c(=S)s1 13097562 UVMBJURBPXVZSM-UHFFFAOYSA-N 452.970 4.229 0 40 JIAB COc1ccccc1C[C@@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 13121022 OXFMQAQIELHSER-AREMUKBSSA-N 475.570 4.338 0 40 JIAB Cc1cccc(OCC(=O)Nc2cccc(OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)c1 13368010 QFNPRUXXBRJDOJ-UHFFFAOYSA-N 464.547 4.179 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(SC)cc2)cc1 13672712 CPPZFKOIYZSKQP-GOSISDBHSA-N 462.637 4.261 0 40 JIAB CN(Cc1ccccc1)C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13680014 ISLWJPLLCDTLKL-QGZVFWFLSA-N 455.407 4.194 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)C[C@H](C)O1 14601659 DIDMXCMLPDIICZ-STQMWFEESA-N 476.904 4.409 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)CC1 16347182 LDJQWMJDSMJFGY-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3cccc(F)c3)C2)nc2ccccc21 16902822 JSKYVVYVVDLZGE-NQIIRXRSSA-N 475.520 4.144 0 40 JIAB O=C(Cc1ccc2c(c1)OCCO2)NCCN1C(=O)S/C(=C\c2cccc(Cl)c2Cl)C1=O 17193711 NDFGINSNYAJUKR-PDGQHHTCSA-N 493.368 4.160 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C1 17244852 NUSZKZZCOSBINN-GJZGRUSLSA-N 475.636 4.217 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)c3nnc(-c4cccs4)o3)CC2)cc1 17288180 SWKRMNPHFHUYJL-SJORKVTESA-N 460.625 4.379 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1C 22536859 PYABDTSLGZLGFK-SFHVURJKSA-N 456.539 4.500 0 40 JIAB Cc1ccnc2nc(C(=O)OCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)nn12 23515962 VHERBXNTALHWHS-UHFFFAOYSA-N 451.895 4.072 0 40 JIAB O=C([C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)N1CCCc2ccccc21 26113868 OLWWLASEXYWZGP-QHCPKHFHSA-N 468.962 4.276 0 40 JIAB O=C(c1cccc(OC[C@@H]2CCCO2)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 26242173 CNGDRAJNKXDYJS-SFHVURJKSA-N 469.891 4.274 0 40 JIAB COc1ccc([C@H](NC(=O)CSc2ncnc3sc(C)c(C)c23)c2nccn2C)cc1 29132516 KMSDFNFQVIYJJW-IBGZPJMESA-N 453.593 4.048 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)N[C@@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 32894984 QSVOMOROFADMSJ-NRFANRHFSA-N 478.430 4.084 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCc1cc(C)nc3ccccc13)C2=O 32913566 YZYARCBBYXSVRA-UHFFFAOYSA-N 450.583 4.076 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)c1 32951568 UHOFDKQYUMXOAA-UHFFFAOYSA-N 477.546 4.038 0 40 JIAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1cccc(-c2ccnc(C)n2)c1 33124349 QQWQZLWHLJRUTC-IGVGMEOHSA-N 482.631 4.103 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c1 33265044 BZUNXNFAPKDONK-UHFFFAOYSA-N 492.557 4.143 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 34896297 SWIKMMFFIIJRSK-PLOUGOBLSA-N 470.356 4.041 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 35279377 JWAWETUMSJVYFB-RLWLMLJZSA-N 490.629 4.397 0 40 JIAB O=C1C[C@@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1 40399173 QUJDJJDGGJVQHD-QGZVFWFLSA-N 459.893 4.385 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)c1 57316366 URZHSMLTVCUUOK-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1 57487454 FLLCKDDXJNXMOJ-UHFFFAOYSA-N 451.529 4.215 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)c1 57492223 PKIIRLNGNUXMJF-UHFFFAOYSA-N 451.573 4.191 0 40 JIAB CC(=O)N(Cc1ccc(C)cc1)c1nc2ccccc2n(CC(=O)Nc2ccc(F)cc2C)c1=O 64791352 YHULTGWGJBRXPF-UHFFFAOYSA-N 472.520 4.344 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817154 FINLVUGTCCCTFB-UHFFFAOYSA-N 489.601 4.211 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)N(CC)c5ccccc5)c(=O)n4ccn3n2)cc1 67290640 SJNPCTSOBKTTIT-UHFFFAOYSA-N 484.560 4.043 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)N2CCOCC2)cc1 69929608 SRDPFDFZLDJAPQ-VWLOTQADSA-N 474.561 4.143 0 40 JIAB CN(C(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(N)=O)[C@@H]1CCCc2ccccc21 69931003 WUMKEEAJZHNAOR-HSZRJFAPSA-N 492.645 4.070 0 40 JIAB COc1ccc(SCC2CCN(C(=O)Cc3ccc(S(=O)(=O)C(C)C)cc3)CC2)cc1 90608277 IUFAHCWQEABYHO-UHFFFAOYSA-N 461.649 4.451 0 40 JIAB COc1ccc(N2C(=O)C[C@@H](N(Cc3cccs3)C(=O)Nc3ccc(F)cc3)C2=O)cc1 101715918 GPHPCEBQONZITM-HXUWFJFHSA-N 453.495 4.262 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 113937404 ZGCKTXWNWGPTKV-UHFFFAOYSA-N 458.967 4.494 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222998341 SYFCCVVFESZQRF-SFHVURJKSA-N 494.975 4.354 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1C 223021919 KYYCGHAPXHBSOI-SFHVURJKSA-N 461.400 4.307 0 40 JIAB Fc1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCN3CCOCC3)o2)cc1 223199606 FJPYHWDHIQEOOD-DNQXCXABSA-N 466.582 4.176 0 40 JIAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)n2)cc1 223631799 MRAXPVHQHRATMX-UHFFFAOYSA-N 456.351 4.404 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccc(F)cc2)cc1 223908066 OYIFWDQKYUABQK-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224016613 SOUPZXFRMRNMKT-OAHLLOKOSA-N 473.422 4.296 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c(C)c1 224153100 USOKUAFMLGKVLC-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)CCCN(c1ccc(I)cc1)S(C)(=O)=O 224722782 VXOSPQZZAALXNT-UHFFFAOYSA-N 494.439 4.168 0 40 JIAB COc1ccc(Cl)cc1N(CCCC(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224760987 VRSWLWGVLLXGIO-UHFFFAOYSA-N 497.057 4.388 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(C)ccc1C)S(C)(=O)=O 224844758 BCUOZFVBNDUGGS-XMMPIXPASA-N 471.667 4.150 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(Oc2ccccc2)cc1 225146456 HQZLMPPEPBPACU-UHFFFAOYSA-N 480.571 4.402 0 40 JIAB COc1cccc(N(C)C(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226003538 KXQDGAZXZFAVPD-UHFFFAOYSA-N 472.994 4.245 0 40 JIAB CN(C)Cc1cn(CCC(=O)N2CCC[C@@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c2ccccc12 257204648 AVSOCZIWEDJEGQ-XMMPIXPASA-N 474.584 4.305 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccc(F)c2)CCO1)N1CCCCC1 257290075 QBMIUYNCNLRNHU-RUZDIDTESA-N 474.960 4.172 0 40 JIAB CN1C(=O)C2(CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)C[C@H]1Cc1ccc(F)cc1 257344842 ZYVVGYNZZWXLTK-JOCHJYFZSA-N 474.536 4.104 0 40 JIAB CSc1cccc(NC(=O)CSc2n[nH]c(-c3cc(Br)ccc3O)n2)c1 408544252 CAEWVGKYVRUODS-UHFFFAOYSA-N 451.371 4.393 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc(OCC)c(Cl)c2)cc1 408586535 ALVVWKDYKAOJKH-OAHLLOKOSA-N 482.986 4.001 0 40 JIAB C[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 408615329 OZLGRDAPRSVQAV-QGZVFWFLSA-N 478.014 4.149 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCCCCN1C(=O)c2ccccc2C1=O 408665224 QZFDEMPXMXCUBC-UHFFFAOYSA-N 450.535 4.150 0 40 JIAB Cc1ccc(C)n1NC(=O)c1cccc(NC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1 408689479 YGWRSUJFTOPIRV-GOSISDBHSA-N 450.926 4.134 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(OC)cc3Br)N(C)C2=S)cc1 409035975 KTWLYIWTGHOGKU-YVLHZVERSA-N 477.380 4.469 0 40 JIAB Cc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409055854 LDLWTTSSDWZJBT-YIGBJAPESA-O 471.339 4.457 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)Nc1ccc2c(c1)OCO2 409154557 ONWDHFKFYNEVAD-WCSRMQSCSA-N 467.286 4.103 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409347336 PJDKYHJNZBHIJQ-UHFFFAOYSA-N 451.596 4.444 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)C1 409390783 LLHOABGPUMLQAG-HNNXBMFYSA-N 456.486 4.062 0 40 JIAB COc1cc2c(cc1OC)[C@H](NC(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]13)CC2 524732054 VNTVYTLWGUHXPC-AMGIVPHBSA-N 497.551 4.012 0 40 JIAB biogenic COc1ccc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCn1cccn1 585274714 MLLNOIQSXQFLOL-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB Cc1ccc2nc([C@@H]3CCCN3C(=O)C3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)[nH]c2c1 622314526 CKHUBYWJXLUYKP-VWLOTQADSA-N 492.645 4.124 0 40 JIAB CC(C)C[C@@H](CO)NC(=O)CN1CCCC(C)(C)COc2ccccc2Oc2ncccc2C1 643575444 INVISLNNFCCFAC-QFIPXVFZSA-N 469.626 4.398 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3ccccc3OC)Cc3ccccc31)N2C(=O)COC 643580530 ZDGQYZUPSTWWMA-RPBOFIJWSA-N 493.648 4.240 0 40 JIAB O=C1NCCOCCCCN(Cc2ncccc2F)[C@@H](Cc2ccccc2)COc2ccccc21 2037989151 XKPGFMCYCRTBCL-QHCPKHFHSA-N 477.580 4.253 0 40 JIAB Cc1csc(C(=O)N2CCC([C@@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)c1 2055759403 UYFCFGUDOFOFQU-QFIPXVFZSA-N 451.592 4.317 0 40 JIAB CC1=C(C(N)=O)[C@H](c2ccc(OCc3ccccc3)cc2)N2NC(c3ccccc3Cl)=NC2=N1 940714 GXTNVZCDKNSXQB-QHCPKHFHSA-N 471.948 4.356 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(F)cc3)c(C(=O)Nc3ccccc3)sc2n1 1320913 VIINCLYOYOCVFO-UHFFFAOYSA-N 450.495 4.352 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1Cl 1442545 AWXINCKPUQTZDM-FQEVSTJZSA-N 498.967 4.414 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1 1457748 JLVTUMNPXBGOKR-UHFFFAOYSA-N 481.545 4.206 0 40 JIAB CC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 1773552 CRZFGXOHODUGCT-UHFFFAOYSA-N 468.579 4.373 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OCC)c(OC)c2)C1=O 2118126 VCMGWWNYBNXDCP-WXVAWEFUSA-N 475.589 4.450 0 40 JIAB biogenic CN(CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1)S(=O)(=O)c1ccc(Cl)cc1 2631514 FLBMWHOPOKLRNC-UHFFFAOYSA-N 457.911 4.001 0 40 JIAB CN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)CC(=O)Nc1ccc(F)c(F)c1F 2650885 GQXFBWVICWBHAH-UHFFFAOYSA-N 457.452 4.192 0 40 JIAB O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1cccc(I)c1 3373129 TXPCCMFWLBFSIY-RMKNXTFCSA-N 473.213 4.088 0 40 JIAB Cc1ccc(NC(=O)c2cc(I)cc(I)c2N)cc1 4014116 OFKHDSPMKLHMEO-UHFFFAOYSA-N 478.071 4.039 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2ncccc2-c2nc3ccccc3[nH]2)CC1 4093224 WALXGHRVOIQSGD-UHFFFAOYSA-N 459.575 4.074 0 40 JIAB Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 4823953 JBKOOOQHHFBZJW-ISJGIBHGSA-N 493.567 4.066 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O 6193224 RBMXSHAEURSQHL-UHFFFAOYSA-N 466.651 4.145 0 40 JIAB CCOCCCn1c(SCC(=O)N2c3ccc(F)cc3CC[C@H]2C)nc2ccccc2c1=O 6600193 BWXLWZTYPJSRLE-QGZVFWFLSA-N 469.582 4.422 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3C4C=CC([C@@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]42)cc1Cl 8451718 HPMFRSLVILBDQY-GVYGYWCKSA-N 495.362 4.337 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c1 8588244 PLFAKGYVIQSWOG-UHFFFAOYSA-N 484.585 4.258 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12 8589350 HZIWQSSOBNMAIS-UHFFFAOYSA-N 499.961 4.166 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8834895 STZVWMYRCRDPCL-QFIPXVFZSA-N 470.953 4.351 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)CC(=O)NC(c1ccccc1)c1ccccc1 9119599 WNFOBVRKNBKGFC-UHFFFAOYSA-N 466.379 4.225 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 9183623 OIHRSLQUDRAIRZ-VOSMRYOYSA-N 481.017 4.359 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2ccccc2OC)c1 9467675 PXSXPJLXANCRPU-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB O=C(Cc1csc(N2CCCC2=O)n1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 9607697 OUBNRBZLZQSNFR-UHFFFAOYSA-N 475.549 4.121 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)C1c2ccccc2Oc2ccccc21 9631491 DOZLUZIFJNQUTA-QGZVFWFLSA-N 494.569 4.053 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 9846507 NHKMDROPUVQBTJ-QHCPKHFHSA-N 459.502 4.070 0 40 JIAB CCCN1CCN(C(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 9958602 QXHRHNVFJKQQOG-UHFFFAOYSA-N 455.668 4.032 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(OC)c1OC 9973441 RRERTKJVGWEZKZ-MHWRWJLKSA-N 468.531 4.165 0 40 JIAB COc1cccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)N2CCCC2)c1 10030564 INPSDMGEOWNVCC-SANMLTNESA-N 499.677 4.215 0 40 JIAB COc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c(OC)c1 10337069 MCNAOJCRWWHZBZ-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB CCOC(=O)c1ccc2c(c1)nc(S[C@H](C)C(=O)c1[nH]c(C)c(C(=O)OC)c1C)n2CC 12546370 TYCWOIJVYNPLAC-CQSZACIVSA-N 457.552 4.328 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1 12843589 WDJZMUZJARHBNO-OAHLLOKOSA-N 456.486 4.144 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccccc4)CC3)ccc21 13095241 IFTMQCIYLGKYFE-FQEVSTJZSA-N 490.629 4.148 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2Br)o1)C(=O)N1CCN(Cc2ccccc2)CC1 13114973 KZNAFUATYQURFE-MRXNPFEDSA-N 487.423 4.324 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)no1 13505678 SNFLZVXPSLPNCW-DEOSSOPVSA-N 498.605 4.494 0 40 JIAB O=S(=O)(Nc1ccccc1Oc1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1 13585820 FDXGXDPPNILKEL-UHFFFAOYSA-N 454.529 4.318 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 14020654 IQKBWTCREWNNRO-HSZRJFAPSA-N 477.586 4.330 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)n2)cc1F 14249502 DLYHKGKPIYCTNC-HNNXBMFYSA-N 498.502 4.270 0 40 JIAB Cc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccc(F)cc2)c(C)o1 14823931 NSMQUSMLOYJKMI-UHFFFAOYSA-N 474.510 4.101 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc(N2CCOCC2)cc1 16202264 FVJRNSQZFCECBM-UHFFFAOYSA-N 472.467 4.166 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCc1ccc(Cl)cc1Cl 16428912 LQKXDUBLEVTDRY-UHFFFAOYSA-N 471.406 4.300 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903281 XFHTYXSALUDUQF-SIKLNZKXSA-N 459.521 4.444 0 40 JIAB c1ccc(Cn2cc(CNCc3ccc(CN4CCOCC4)cc3)c(-c3cccnc3)n2)cc1 17318256 RJDIOPDFXJFLPO-UHFFFAOYSA-N 453.590 4.115 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cc(Br)c(Br)s1 18700836 PHJDCCXJQIOSAF-UHFFFAOYSA-N 453.177 4.237 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19522995 BLGPSRQGTLGNOB-MHZLTWQESA-N 476.584 4.273 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2cccc(I)c2)nn1-c1ccccc1Cl 19679571 XYKCNUYQLGYVHC-UHFFFAOYSA-N 465.678 4.051 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)c(Cl)c1 20111563 XWJNAXBBKDVGGB-UHFFFAOYSA-N 488.924 4.470 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=O)COc1c(C)cc(Br)cc1Br 20144475 XAIHQINCUDNNKW-UHFFFAOYSA-N 473.117 4.244 0 40 JIAB CCOc1cccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cc(OC)cc(OC)c4)CC3)cc2)c1 20411624 ZQQFAMDZUSAFBL-UHFFFAOYSA-N 489.572 4.317 0 40 JIAB COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C(F)(F)F)cc2)c(OC)c1 20423863 WKTGYKKIHZLZKN-IBGZPJMESA-N 459.428 4.242 0 40 JIAB CCOC(=O)[C@H]1C(=O)N=C(N2CCc3ccccc3C2)N[C@@H]1c1cccc(Oc2ccccc2)c1 20674767 IRJWTERUMDEEJO-JWQCQUIFSA-N 469.541 4.243 0 40 JIAB CCN(CC)CCCn1c(SCC(=O)c2ccc(OC)cc2OC)nc2ccccc2c1=O 21185339 QXNZLDMBIVDIHG-UHFFFAOYSA-N 469.607 4.121 0 40 JIAB COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc1OC 21882578 VDOUDCUZUQKZDA-KRWDZBQOSA-N 497.661 4.444 0 40 JIAB COc1ccc(C)cc1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942548 AWWXHCFLRACJOY-UHFFFAOYSA-N 469.950 4.052 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1 22233842 BXIMDHOVQHQSJJ-VWLOTQADSA-N 482.577 4.365 0 40 JIAB O=C1C[C@@H](N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccccc1 22569054 MRFVBGLXDAGPPV-XMMPIXPASA-N 461.512 4.004 0 40 JIAB O=C(c1ccc(Br)s1)N(CCN1CCOCC1)c1nc2ccc(F)cc2s1 22998521 OVYLTLDDDRKPOS-UHFFFAOYSA-N 470.389 4.238 0 40 JIAB O=C(NCC1(N2CCOCC2)CCCCC1)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23236644 PTKIKMRMUQFZMF-UHFFFAOYSA-N 488.982 4.122 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)C(=O)c1c[nH]c2ccccc12 23983511 IFRWNVISJXZHIK-QGZVFWFLSA-N 479.581 4.261 0 40 JIAB COCCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1 26531332 ZLZJMYHFKXUGJY-UHFFFAOYSA-N 454.264 4.294 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)c3nn(-c4ccccc4)c4c3CCC4)n2)cc1 28847345 NGBMBCWQWZLCMF-UHFFFAOYSA-N 457.559 4.373 0 40 JIAB COc1cc(CNc2nc(CN3CCC(C)CC3)nc3sc(C)c(C)c23)ccc1OCC(N)=O 32936796 RLTDCXMUQANEBJ-UHFFFAOYSA-N 483.638 4.025 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@H]2COc3ccccc3O2)c2c[nH]c3ccccc23)c1OC 33000425 UBONLNQHRMBWTO-CJFMBICVSA-N 458.514 4.273 0 40 JIAB COc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cc(C)c(Cl)cc4OC)c3)n2)cc1 33293162 PJQLDCWWQYXDSE-UHFFFAOYSA-N 480.908 4.183 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2C)C(C)C)cc1 35132283 IWAXDRCPUDYNQR-JOCHJYFZSA-N 481.622 4.298 0 40 JIAB Cc1ccccc1[C@@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)O 35684002 PCQNTJVWMATFBB-DEOSSOPVSA-N 491.569 4.338 0 40 JIAB COc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2ncnn21 38206015 OJFQHTJJKICQHQ-LJQANCHMSA-N 454.328 4.285 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCCS(C)(=O)=O)c2c1C 40158220 XMCNQQCNYMGZBH-UHFFFAOYSA-N 479.649 4.315 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(F)cc4F)s3)nc12 41086186 CLVXACNTSZFPSJ-UHFFFAOYSA-N 460.491 4.069 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1 44850133 DZRLEUHAJXSLGA-UHFFFAOYSA-N 496.770 4.316 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 44884647 MXOIJZKCTQISEM-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2cccc(Cl)c2)cc1 44902219 AAQVKPIELAAATO-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 44904802 LACTVYGPPCPHPY-QGZVFWFLSA-N 465.015 4.158 0 40 JIAB CSc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4F)c(=O)c4sccc43)n2)cc1 48987080 CTUCVLCVPPGVCX-UHFFFAOYSA-N 466.519 4.173 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N(Cc3ccco3)C[C@@H]3CCCO3)c(=O)[nH]c2c1 57608299 JQDZDFXCTBTAOK-DHLKQENFSA-N 488.592 4.302 0 40 JIAB CCn1c([C@@H](C)NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)nc2ccccc21 58342206 YJERGXFPCLBVEJ-ZWKOTPCHSA-N 454.596 4.110 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cc(Br)ccc2OC)c1 59724078 KQCRXBAFYWRRCJ-UHFFFAOYSA-N 490.398 4.029 0 40 JIAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccccc3C(C)C)C3=C2C(=O)OC3)cc1 67289010 UOUSGWHWDSTQQX-QFIPXVFZSA-N 451.548 4.048 0 40 JIAB COc1cc(-c2noc(-c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)n2)cc(OC)c1OC 97077353 SSFPLISZEHMIMD-IBGZPJMESA-N 452.442 4.037 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)sc2c1CCCC2 101203647 FHWYVIJGQZWILE-LVNJIZSUSA-N 490.581 4.367 0 40 JIAB Cc1cc2c(cc1C)N(CC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(=O)CC(c1cccs1)=N2 101947703 ZOYHXZMKOJPZNH-UHFFFAOYSA-N 481.599 4.265 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C2=O)o1 108928881 BWTHCRJDMGETFQ-ODLFYWEKSA-N 496.903 4.400 0 40 JIAB COC(=O)/C=C/c1ccc(OCCCCCC(=O)OC)c(OCCCCCC(=O)OC)c1 142034486 MNDVIMZRHBURHQ-FYWRMAATSA-N 450.528 4.097 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 222631639 IBIDPJVAAFDFBS-QFIPXVFZSA-N 461.537 4.271 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)s1 223268272 UCMDUNRLNZULOU-UHFFFAOYSA-N 499.039 4.146 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1C(C)C 223315904 IFGLAHHHIWIVGT-QGZVFWFLSA-N 495.041 4.292 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 223573624 SXFIIGLNUHHSQP-IAPPQJPRSA-N 488.584 4.139 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223781780 JAUNDNSDYCMVSC-HSZRJFAPSA-N 477.001 4.460 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 224500726 KBWXTTPQKIDAIV-JOCHJYFZSA-N 491.396 4.309 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224526248 WZNJZALPYNCHGY-CQSZACIVSA-N 477.077 4.431 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1 224788413 QHQNOFBIALFCGK-UHFFFAOYSA-N 497.455 4.061 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccc(N3CCCC3=O)c2)cc1OC 225123133 ZKVWZKIHSRWWNU-UHFFFAOYSA-N 487.556 4.055 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1cc(Br)ccc1OC 225123567 DBNMMJGXZKXGKG-HNNXBMFYSA-N 456.358 4.047 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)N[C@@H](C)c1ccc(Cl)cc1 225211219 XXFLOXFXRJNWEM-AWEZNQCLSA-N 454.017 4.181 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2)cc1OC 225355688 FKYLXFBFCQWOGD-VKZJTJHYSA-N 466.559 4.120 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 225576314 WJVJBQRFWUNRMG-NTKDMRAZSA-N 456.583 4.113 0 40 JIAB CC(=O)Nc1cccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)c1 225988382 FKIIFVOFEJFNOJ-UHFFFAOYSA-N 471.966 4.305 0 40 JIAB FC(F)(F)c1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013662 JBZWXOWIKWFOPD-UHFFFAOYSA-N 487.507 4.273 0 40 JIAB CC1CCN(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 257247268 IYFDNWPSYLUUND-IGKIAQTJSA-N 495.639 4.202 0 40 JIAB NC(=O)c1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccc(F)cc3)CCCC2)c1 257301969 SAUQDLUTZIPOQN-JOCHJYFZSA-N 473.552 4.139 0 40 JIAB CCCc1ccc(OCc2ccccc2)c(CN2CC[C@H](O)[C@@H](N3CCCN(C)CC3)CC2)c1 257323091 WISPDOBYJDMUSE-NSOVKSMOSA-N 465.682 4.181 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2ccnc(-c3cncnc3)c2)n1 257331076 XRGXTWPIGZPDCU-QFIPXVFZSA-N 455.497 4.084 0 40 JIAB CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H](CC[C@](C)(O)CCOc2ccc3ccc(=O)oc3c2)C1(C)C 257638190 YACCLBYDBDVLGC-DDOAZUFRSA-N 460.567 4.212 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260843239 PTBGGCVEWZLVPO-ACJLOTCBSA-N 459.395 4.424 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260920052 FJFPFLNIHBDCCG-VFNWGFHPSA-N 465.015 4.259 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(OC)c3)CC2=O)cc1 408573676 CBLAAPRIBMTFBH-FQEVSTJZSA-N 487.556 4.016 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 408594926 RGAGSOOXFCUQGY-VIFPVBQESA-N 471.284 4.326 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@@H]2C1 408660884 LVTQOZSTJIWSIP-LSTHTHJFSA-N 478.932 4.144 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408665208 OPNSSWVZDRQWJU-UEVCKROQSA-N 472.541 4.026 0 40 JIAB COC(=O)c1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 408674682 BFMPGTHCOIQRBG-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(=O)N1CCCCCC1 408693102 HEMYPUCMSMQNRT-UHFFFAOYSA-N 476.664 4.232 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1F 408695296 POWJGIWTWLZSDD-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)cc1OCCn1cccn1 585271121 JRQRAVDOFUKFJY-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1ccnc1C 585273201 YEMOCZAUPNZQMM-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB CN(C)c1ccc(C(=O)N2CCNC(=O)c3cccc(c3)Cc3cc(C4CC4)ccc3OCC2)cc1 643589543 ZQXSREDHBLPZAJ-UHFFFAOYSA-N 483.612 4.485 0 40 JIAB COc1ccc2c(c1)O[C@@](C)(CCC(=O)O)[C@H]1CC3(CO[C@H]21)CN(C(=O)CC1CCCC1)C3 2037872744 JBEACGQRQLKOEE-AMDXRBSFSA-N 457.567 4.198 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C1 630971 KXBNWHVZUBKLCO-HZPDHXFCSA-N 454.514 4.302 0 40 JIAB CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@@H](CC)C2 2107448 OTJWXIZZFDLVTQ-IKGGRYGDSA-N 485.675 4.418 0 40 JIAB biogenic Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(c1nncs1)C3=O 2242467 QCAZUORMXFPIMV-INIZCTEOSA-N 454.305 4.465 0 40 JIAB COc1ccccc1[C@@H](CCNC(=O)CN1C(=O)c2ccccc2C1=O)c1ccc(OC(C)C)cc1 2263364 JQRYOUNOAWVGOS-QFIPXVFZSA-N 486.568 4.417 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3Cl)C2=O)c(C)n1C[C@@H]1CCCO1 2616483 ZQEVZLLAVLEUIH-HJPURHCSSA-N 478.376 4.241 0 40 JIAB Cc1cccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccccc3c2=O)c1 2625383 VNYVTCVDSCXIOC-UHFFFAOYSA-N 459.527 4.196 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)NCCCc1ccccc1 2629544 VYWIJTJHGGWCQO-UHFFFAOYSA-N 476.916 4.046 0 40 JIAB C[C@H]1CCCC[C@@H]1n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 2663256 KBCKXMHJOSGEGJ-KXBFYZLASA-N 463.563 4.397 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)s2)cc1 3311483 JORARHBXECIDSF-IBGZPJMESA-N 498.630 4.319 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3410379 XAZXMAWZGIBNKG-UHFFFAOYSA-N 498.004 4.180 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1 3515813 LYPYTIHGXYMKNL-UHFFFAOYSA-N 469.994 4.128 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCCc3cccs3)nnc2-c2ccccc2)cc1 8718632 XWMHXXMGSIXKBC-UHFFFAOYSA-N 450.589 4.455 0 40 JIAB COc1ccc([C@H]2CN3C(=O)CN(Cc4ccccc4OC)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789168 IKZLMYGMULQBHO-DJUQAAIZSA-N 495.579 4.417 0 40 JIAB biogenic COc1cccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n2)c1 8850584 DSPBWVCEPVTZRR-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12 8951836 KMRZMOYMAAVHNA-UHFFFAOYSA-N 477.557 4.468 0 40 JIAB biogenic C[C@@H](Cc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1)c1ccccc1 9095565 MWOOVIIZLIBJMJ-QFBILLFUSA-N 452.555 4.053 0 40 JIAB COc1ccc(C(=O)N(C)Cc2nc3ccccc3s2)cc1S(=O)(=O)N(C)Cc1ccccc1 9125765 JQAHXACOULICHC-UHFFFAOYSA-N 495.626 4.398 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2)cc1 9238954 SASOPJIQWNCUAA-ZWKOTPCHSA-N 474.384 4.146 0 40 JIAB Cn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 9260435 QNGCBDGBAKYTIO-MDZDMXLPSA-N 476.389 4.182 0 40 JIAB O=C(/C=C/c1ccccc1Cl)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 9345365 APCMNNPQQIDVPU-BLGFXRMMSA-N 468.800 4.332 0 40 JIAB CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(Br)cc1 9390800 KXWUTKBYBSGADE-UHFFFAOYSA-N 461.385 4.291 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1 9444799 FOXGLBZFGOBOMZ-UHFFFAOYSA-N 480.977 4.184 0 40 JIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 9466761 XJCUOOWRQPCBDJ-UHFFFAOYSA-N 451.756 4.173 0 40 JIAB CC[C@H](C)N(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 9494997 MEPYWDMIBDHGBT-IBGZPJMESA-N 456.608 4.117 0 40 JIAB COc1cc(-c2nnc(S[C@H](C(=O)N3CCCC3)c3ccccc3)o2)cc(OC)c1OC 9496024 XOZWUVXFYFMQCZ-FQEVSTJZSA-N 455.536 4.218 0 40 JIAB COc1cc(C)c(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1OC 9642904 PBVOWJJMYNMBLD-UHFFFAOYSA-N 452.532 4.016 0 40 JIAB O=C(CSc1nnc2sc3ccccc3n12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9671379 AXCNLDZUHSFKIA-OAHLLOKOSA-N 452.561 4.171 0 40 JIAB COc1ccc(OC)c2sc(N(CCCn3ccnc3)C(=O)COc3ccccc3)nc12 10381612 ATGSEPOGCUKGCI-UHFFFAOYSA-N 452.536 4.012 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)c1C 10672954 IMMZIJOLTXTTDA-UHFFFAOYSA-N 454.504 4.162 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(OC)c1 10692413 HQWSQMICKCSYHQ-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)cc(OCC)c1OCC 11006938 QASZGKDXGNHCFH-UHFFFAOYSA-N 458.530 4.187 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc(C(F)(F)F)cc1 11758536 IZBSGNJIHIQYRT-UHFFFAOYSA-N 462.432 4.158 0 40 JIAB CCN(C[C@H](O)COc1ccc(OC[C@@H](O)CN(CC)c2ccccc2)cc1)c1ccccc1 12042905 DLFLBCQMDLHWDL-UIOOFZCWSA-N 464.606 4.219 0 40 JIAB CC1(C)C[C@@H](n2c(=O)c3c4c(sc3n(CC(=O)c3ccccc3)c2=O)CCCC4)CCO1 12322496 KTWXXYHPMZDZHI-KRWDZBQOSA-N 452.576 4.117 0 40 JIAB CC(C)NC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3cccc(F)c3)nc2c1 12415106 GYLDMXFHZUSIGI-LJQANCHMSA-N 455.555 4.145 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1)N1CCCC1 12526198 JQOQVCKGINEELE-VWLOTQADSA-N 493.629 4.371 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Oc1cccc2ccc(C)nc12 12567945 NVDVQKJAHXKMTR-UHFFFAOYSA-N 454.548 4.336 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)c1ccco1 12584865 YBMPLZQHCGUAIS-IBGZPJMESA-N 482.389 4.420 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12595879 ODMYHUKTMVYAOV-UHFFFAOYSA-N 456.543 4.055 0 40 JIAB COc1ccc([C@@H]2C[C@H]3C[C@@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CCN3C2)cc1 12660255 VEJCWCSDKURLNQ-IOMROCGXSA-N 455.551 4.146 0 40 JIAB biogenic COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@@H]21 12661360 HUENYZYZHQRGAG-QMHKHESXSA-N 450.447 4.246 0 40 JIAB biogenic COc1ccc(CCNC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 12788883 PYIMPKAMXSBSBQ-UHFFFAOYSA-N 459.590 4.363 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)cc1 13030757 VJQBYHPOJBOXOJ-HHHXNRCGSA-N 484.604 4.067 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC 13032190 ZWVOHAGDPKWLAO-VWLOTQADSA-N 489.576 4.421 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1 13053718 SVXSHKXSUKKTCU-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc(OCc3ccccc3)cc1)C2=O 13057845 LMUMCWYBWFZZRA-HFJWLAOPSA-N 450.535 4.308 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1ccc(-c2nnco2)cc1 13164354 LABRRLZMOFMYHY-UHFFFAOYSA-N 474.473 4.024 0 40 JIAB CCOCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)c(OC)c1 13497892 KJYIHVUVEPHTHO-VWLOTQADSA-N 488.650 4.363 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 13671785 PARYVGQGDLHRHZ-UHFFFAOYSA-N 452.532 4.082 0 40 JIAB CCOc1ccccc1CCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 13675487 RHXULFUQHXPVED-OAHLLOKOSA-N 473.422 4.296 0 40 JIAB Cc1ccc(/C(O)=C(/C(=S)NCc2ccc3c(c2)OCO3)[n+]2ccc(N(C)C)cc2)c(C)c1 13686952 WQTWLCGBAIUDNY-UHFFFAOYSA-O 462.595 4.387 0 40 JIAB CC(C)Sc1nc2sc3c(c2c2nnc(SCCN4CCOCC4)n12)CC(C)(C)OC3 13810999 BFKINPIADIPUEP-UHFFFAOYSA-N 479.697 4.115 0 40 JIAB CCOc1ccc2nc(NC(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(F)cc45)C3)sc2c1 13944944 BENLGLTWQIVEFH-HNNXBMFYSA-N 466.538 4.345 0 40 JIAB NC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(c2ccccc2)c2ccccc2)cc1 14244171 UWIFAQMEHJWCLH-AREMUKBSSA-N 477.564 4.284 0 40 JIAB Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)Cc1ccc(Cl)cc1 14271412 RBVVJVGRCLMWQG-UHFFFAOYSA-N 456.984 4.179 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1 14358867 XLUXWPXOTPHQAK-GOSISDBHSA-N 472.282 4.090 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3)co2)s1 16047862 WRJRXDBXILGACU-UHFFFAOYSA-N 459.549 4.378 0 40 JIAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)s1 16741599 LICWYNMDKUKSJZ-IBGZPJMESA-N 451.479 4.495 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2c1CCC2 17820785 CZJJCUQEBXYEGZ-IYBDPMFKSA-N 490.647 4.332 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(Cl)c(Cl)c4)CC3)C2=O)cc1 18250517 UJCCOTFRWKJSEI-OAQYLSRUSA-N 462.377 4.236 0 40 JIAB COc1ccc(CNN2CCCC[C@@H]2C(=O)Nc2ccc(OC)c(OCC(C)C)c2)cc1OC 19170893 KYDRFRZFHBUZCP-OAQYLSRUSA-N 471.598 4.245 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CCN(c4ccccc4)CC2)c2ccccc23)cc1C 19831016 ZPSANACSGBAMLX-GDLZYMKVSA-N 498.652 4.363 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 19930935 WRPCFFDVNRAAGK-UZUQRXQVSA-N 472.994 4.116 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 19930937 WRPCFFDVNRAAGK-GAJHUEQPSA-N 472.994 4.116 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)c(Cl)c2)cc1 20023480 SNBSFDGZOXIHNE-UHFFFAOYSA-N 492.956 4.374 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CN3CCN(c4ccc(C)c(Cl)c4)CC3)C2=O)ccc1O 20266077 JNLDQBFLDCVSQT-CIAFOILYSA-N 473.982 4.179 0 40 JIAB CCOc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 20458993 VQTKAHKZKRZRNY-KRWDZBQOSA-N 485.433 4.250 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3cc(C)ccc3C)c3nc(C)ccc3c2=O)c1 20579719 QVAJVHMVWIEUCM-UHFFFAOYSA-N 455.514 4.200 0 40 JIAB CCc1ccccc1NC(=O)Cn1cc(C(=O)c2cccc(OC)c2)c(=O)c2ccc(C)nc21 20579725 HZQVIPBWUDEZBC-UHFFFAOYSA-N 455.514 4.146 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3c(C)nn(-c4ccccc4)c3Cl)n2c1 22069488 HMNRNWQRUMMSLL-UHFFFAOYSA-N 491.042 4.200 0 40 JIAB CCOC(=O)C1CCN(c2nc3ccccc3nc2S(=O)(=O)Cc2ccc(Cl)cc2)CC1 23125647 PIPAHSMLQSIZSZ-UHFFFAOYSA-N 473.982 4.037 0 40 JIAB O=C(Nc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)cc1)NC1CC1 24440501 LOISAIYFEBKYQB-UHFFFAOYSA-N 461.971 4.349 0 40 JIAB Cc1ccc(CSCCNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 24607902 MAUYXXZUGYUZHW-UHFFFAOYSA-N 470.591 4.359 0 40 JIAB O=C(NC(c1ccccc1)c1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609762 FIPADZSLEYAQHG-UHFFFAOYSA-N 466.578 4.273 0 40 JIAB Cc1ccc2c(C)c(CCC(=O)OCc3cc(=O)n4c(n3)sc3ccccc34)c(=O)oc2c1 24760067 SKZGMBUATGJIKY-UHFFFAOYSA-N 460.511 4.308 0 40 JIAB CCOC(=O)CCCNC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 29828583 MZFPQMAHMYKHSI-UHFFFAOYSA-N 472.998 4.198 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccccc1 30847780 DFCPDLHMHJLRPW-OAQYLSRUSA-N 452.979 4.288 0 40 JIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 32111908 XIMVGVBZEUMAIH-UHFFFAOYSA-N 494.978 4.021 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ncc(I)cc2C)cc1 32125338 MIGHAZWQXQCRIU-UHFFFAOYSA-N 469.348 4.300 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)cc2Cl)=N[C@H]2CS(=O)(=O)C[C@@H]21 32640506 VQGHTTYUHDZESG-RDJZCZTQSA-N 457.404 4.277 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1 32741334 QSHPMHGOLXQSHY-QHCPKHFHSA-N 458.587 4.208 0 40 JIAB O=C(NC1CCN(Cn2nc(-c3ccc(F)c(F)c3)c3ccccc3c2=O)CC1)c1ccccc1 32935502 NQHIYXOIZZTYBW-UHFFFAOYSA-N 474.511 4.194 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1Cl 35362038 HSQGSPCVKHZRPU-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc3c(Oc4ccc(C)cc4)nc4ccccc4n3c2=O)cc1 35424742 BRGOVHOTTSHMCD-UHFFFAOYSA-N 469.501 4.182 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C(F)(F)F)c1)c1ccoc1 36395722 ZLEVEMIAYBYBNE-UHFFFAOYSA-N 468.409 4.123 0 40 JIAB COc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1 38487241 VMVZCGVOYXSTPG-UHFFFAOYSA-N 471.516 4.028 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccccc2)cc1 38772493 HUZYTADEFOITIC-SFHVURJKSA-N 456.539 4.297 0 40 JIAB COc1ccccc1[C@@H]1[C@H](C(=O)Nc2cc(C(N)=O)ccc2F)CCC(=O)N1c1ccc(C)cc1 40116100 NVXMKSYSOLZYLM-CJFMBICVSA-N 475.520 4.365 0 40 JIAB C[C@H](NCC(=O)NCCNC(=O)CN[C@@H](C)c1ccc2ccccc2c1)c1ccc2ccccc2c1 49580924 LDMQBBSAWPBPGP-VXKWHMMOSA-N 482.628 4.227 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1 57643212 LNNPLBUDXLMEEQ-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB CC(=O)N[C@@H](C)c1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(Cc4ccc(C)cc4)C3)n2)cc1 58310947 CPUBPVOSTLIRTD-JTSKRJEESA-N 476.602 4.303 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)c1 64986190 UUOQBGLCAXFWJP-HSZRJFAPSA-N 484.961 4.446 0 40 JIAB O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1(c2ccc(Br)cc2)CCC1 69538839 WHTFHJYDBJYYQB-UHFFFAOYSA-N 453.340 4.255 0 40 JIAB Cc1c(C(=O)NCc2ccc(C(F)(F)F)cc2)cnn1-c1ccc(-c2nc(C3CC3)no2)cn1 71768673 HJFPZPVIUWFXLM-UHFFFAOYSA-N 468.439 4.452 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O)N1CCOCC1 214291379 GKAQFUAFCHOFOS-LPYMAVHISA-N 495.988 4.238 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2)c1)c1ccc2c(c1)OCCO2 222682144 AYKYVBIKUUSHPE-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB CCOc1ccccc1N(CCCC(=O)N[C@@H](C)c1ccc2c(c1)CCCC2)S(C)(=O)=O 222989335 QTFMDDZWYBAFRW-IBGZPJMESA-N 458.624 4.388 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223457328 UXFLMLBKEJOJSW-RUZDIDTESA-N 484.955 4.391 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223567429 MYPRUNYIWBNUGR-AREMUKBSSA-N 480.992 4.424 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 223725450 BLVHDUJTLQCQPF-QFIPXVFZSA-N 476.639 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2cccc(C)c2C)cc1 223918936 SHAPKAWKRQSPGE-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB C[C@@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223938024 WZXVDLLRNYXCQQ-INIZCTEOSA-N 485.433 4.013 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccc(C)c(C)c2)S1(=O)=O 224570710 UHLMAKHUJWKYRP-UHFFFAOYSA-N 476.598 4.428 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1 224703949 JXUWDDJTLKKNOB-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c1 224719207 CJCUUIQIUFCXMA-KRWDZBQOSA-N 486.565 4.300 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224757763 OLFZNVPYELDZGK-UHFFFAOYSA-N 460.596 4.326 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 224761331 HQYIAQQGFCCASX-MRXNPFEDSA-N 477.374 4.443 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(OC(F)(F)F)cc1 224895145 OBDVDILIEUIMNX-UHFFFAOYSA-N 486.512 4.340 0 40 JIAB COc1ccccc1CCCNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 225175670 IIGDLFVHJOPASC-FXBPSFAMSA-N 480.586 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(C)C)c2cccc(Br)c2)cc1 225189726 XQAUZGLKCNJJDJ-INIZCTEOSA-N 453.402 4.114 0 40 JIAB CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225745380 JOBITZOOQXEUAB-UHFFFAOYSA-N 482.583 4.397 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccc(Cl)cc2)cc1 226001138 ZUCFFMGZMNGYNU-UHFFFAOYSA-N 470.978 4.265 0 40 JIAB C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)CCCNc3ncnc4ccccc34)[C@H]1CCCC(=O)N2 257231328 GGEXVFOGMZDIIG-NZRVCZAQSA-N 471.605 4.093 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)COc3ccc(F)cc3)C[C@H]21 257269849 MRQUAOXESBHICK-FBZFJNBBSA-N 483.536 4.359 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1OC 408600684 BZRNUNQIDPGKQT-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCCC(=O)NC1CCCCC1 408644043 DHZQCACDRQZDMV-UHFFFAOYSA-N 453.377 4.112 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3)C(=O)[C@H]2C1 408673657 XJGAEPDVESOULF-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 409112192 FJFFEOZPIALHBL-LJQANCHMSA-N 479.602 4.433 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)c2ccccc12 409164909 PMHPJPFDWOTVRY-UFFVCSGVSA-N 462.483 4.252 0 40 JIAB Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)c(=S)n1C 409168359 LSDXRGZZWXOZIS-UHFFFAOYSA-N 492.630 4.260 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OC(C)C 409198472 GKSMLRYSIBVDQF-WSDLNYQXSA-N 498.557 4.319 0 40 JIAB COc1ccc(CN2CCC(O)(COc3cc(C)ccc3Cl)CC2)cc1OCCn1ccnc1 585272819 XFURNGULRDQGOM-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB CN1CCCCN(S(=O)(=O)Cc2ccccc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562537 ZJBLNEBPBHBJGV-VWNXMTODSA-N 456.608 4.074 0 40 JIAB Cc1nc(CN2CC[C@@H]3CN(S(=O)(=O)c4cc(C)c(Cl)cc4C)C[C@@H]3CC2)cs1 2056224208 LPVBELRXJKGGPX-HDICACEKSA-N 454.061 4.254 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c(OC)c1 649363 TZOLPDMBMUJTLI-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCCC3)CCCCC2)no1 800256 HJNXOXMEKPKQGV-UHFFFAOYSA-N 484.597 4.475 0 40 JIAB COc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 912416 VCGKKAMCAVLFRM-RUZDIDTESA-N 486.576 4.189 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)cc12 914711 JUECIQXCPYWPRZ-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 931979 LMVYKDCQYGUNCM-MUUNZHRXSA-N 493.567 4.419 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1cccc(F)c1 2633829 KTTNIGHXFRBYKA-UHFFFAOYSA-N 463.538 4.130 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)c3ccc(F)cc3)cc2)cc1 3341270 SSNPVZHPPRUINY-UHFFFAOYSA-N 456.495 4.237 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nc4ccccc4nc3C)n2C)c1 3490980 ZIZSULWFLXQOTL-UHFFFAOYSA-N 482.635 4.057 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1ccc(OC)cc1OC)n2CC 6094879 QGCJFJRIAYJNSE-UHFFFAOYSA-N 491.635 4.079 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6148061 FHFVWSBHXDIYTN-UHFFFAOYSA-N 494.589 4.240 0 40 JIAB CCCCNC(=S)N(CCc1ccccc1C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 6149773 AEHIFWXTRWVCHO-UHFFFAOYSA-N 451.592 4.285 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 8438196 JDYQLNSGKXKDEL-UHFFFAOYSA-N 491.392 4.486 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1 8582833 NXHUITDSVPREHK-UHFFFAOYSA-N 466.611 4.322 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCc1ccccc1)c1sccc12 8589333 FCGQQSPVNRYMRG-UHFFFAOYSA-N 455.952 4.437 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CCC(c4ccccc4)=N3)nnc2N2CCCCC2)cc1 8720524 RIRQGTMJLDWQMF-UHFFFAOYSA-N 460.607 4.295 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCN(C(=O)c4ccco4)CC3)nc3ccccc32)cc1 8746358 KPXXHXBVNVKWSU-UHFFFAOYSA-N 490.585 4.094 0 40 JIAB COc1ccccc1-n1nnnc1SCC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1 9056131 KGLMEYOIUHBNKU-MRXNPFEDSA-N 482.616 4.264 0 40 JIAB Cc1cc(OCC(=O)OCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)ccc1Cl 9128964 HIBHKWPRAIPQTE-UHFFFAOYSA-N 496.903 4.190 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1 9155848 BZJJTMRGJUEEOM-UHFFFAOYSA-N 455.580 4.019 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(OC)cc3)CC2=O)cc1 9234626 SNTTTXXUMJHBSV-FQEVSTJZSA-N 487.556 4.016 0 40 JIAB C[C@@H](Sc1nc(-c2ccccc2)cs1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9284587 KQNWQJMFNMDHRX-LLVKDONJSA-N 451.495 4.463 0 40 JIAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 9304206 HTWWWPYOFJLLQZ-PGGHUONBSA-N 488.462 4.076 0 40 JIAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9375960 MRUCXPNYJOIIIW-QFQXNSOFSA-N 488.931 4.004 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2ccccc2F)cc1 9380934 LADZASUWDYLZLI-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 9424551 JVFWWNJGRWUQOF-FQEVSTJZSA-N 489.977 4.296 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4nnc(C5CCCCC5)s4)CC3)CC2=O)cc1 9426620 HIDCALDSKUNIFT-HXUWFJFHSA-N 495.649 4.124 0 40 JIAB COc1ccc(NC(=O)CCC(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 9506844 YLHORRFBLOAWLV-UHFFFAOYSA-N 456.495 4.237 0 40 JIAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3ccccc3Br)cc21 9561425 GCMWFTPVMOIVBU-UHFFFAOYSA-N 457.372 4.458 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1S(=O)(=O)N(C)C 9579057 WGOGWOLSXBEFAW-UHFFFAOYSA-N 496.614 4.171 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1cccc(F)c1 9600018 BNGDRGXLCQUWMU-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)CC2)cc1C 9642168 KXSZGPQYBOLVSO-XMMPIXPASA-N 498.645 4.229 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)NC[C@H](Cc4ccccc4)N(C)C)c(=O)c23)cc1 9912755 UNJMXGHCOBWOIT-QFIPXVFZSA-N 474.630 4.113 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)cc1 9963839 AJCBBIZOUDQFCH-UHFFFAOYSA-N 474.586 4.403 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccccc3C(=O)NCC(C)C)c2)cc1 10327989 UZAYQTACRUIDAI-UHFFFAOYSA-N 465.575 4.434 0 40 JIAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)ccc2c1 11122032 NBIYUEMCXCBCTD-UHFFFAOYSA-N 480.630 4.491 0 40 JIAB O=C(CSc1nnnn1C1CCCC1)Nc1ccc(Br)c(C(F)(F)F)c1 11263494 LQSRXYCPSPOCCJ-UHFFFAOYSA-N 450.284 4.300 0 40 JIAB COc1ccc2[nH]cc(CCn3c(C)c4c(=O)n(-c5nc6ccccc6s5)[nH]c4cc3=O)c2c1 12390586 NYJABWXDRZLNTM-UHFFFAOYSA-N 471.542 4.131 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 12391198 CZADUVMRSXEIMH-HSZRJFAPSA-N 499.615 4.417 0 40 JIAB CCCNC(=O)c1ccc(Cn2c(SCC(=O)Nc3ccccc3)nc3ccccc3c2=O)cc1 12414600 QMPJFTKFFSKTBK-UHFFFAOYSA-N 486.597 4.315 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1 12442369 FHGBZRPKBYISSZ-QGZVFWFLSA-N 487.541 4.025 0 40 JIAB CN(CCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1 12526904 SCPGGIPNJGPCME-UHFFFAOYSA-N 460.607 4.496 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 12634530 XDQUHDJLKWWEDX-AWEZNQCLSA-N 461.971 4.321 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@H](c2ccccc2Cl)N2CCCC2)C(C)C)c1 12784974 XPKCRQRQKSVRLK-DNQXCXABSA-N 488.028 4.065 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 12803780 TUZUAZXWZHLZHK-UHFFFAOYSA-N 492.885 4.314 0 40 JIAB C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1 12873333 VLVOSHAJUUBBDT-ODXCJYRJSA-N 450.438 4.205 0 40 JIAB Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc(S(=O)(=O)N(C)C)c1C 12931410 MIEMKQPYRUSCCF-UHFFFAOYSA-N 466.485 4.011 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1 12975717 QIVJYWIYZQBOGM-LJQANCHMSA-N 475.376 4.033 0 40 JIAB COCc1c(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)sc2cccc(F)c12 12998962 KYMQJBLLGXWDLZ-UHFFFAOYSA-N 469.582 4.200 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13023885 WDDATXLZEQMMQN-VWLOTQADSA-N 470.577 4.214 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CC[C@H](C)C5)CC2)cc1 13040335 DRTIOJPUNGYUIK-KRWDZBQOSA-N 470.664 4.450 0 40 JIAB COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@@H](c2ccc(C)cc2)N(C[C@@H]2CCCO2)[C@H]1c1ccc(C)cc1 13058687 XNKGFLZXLXPLSX-HFOXQMJASA-N 479.573 4.355 0 40 JIAB CCc1cc2cc(OC)ccc2nc1SCC(=O)Nc1cc(OC)c(OC)cc1C(=O)O 13150915 LNTRNUWHIUPCHY-UHFFFAOYSA-N 456.520 4.252 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccccc1C 13506884 HOGDXGYUSTWZPR-SANMLTNESA-N 473.573 4.460 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)cc1C 13507627 QIKPEXZYAJEKOM-RUZDIDTESA-N 477.561 4.443 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@@H](C)C1 13562570 HHNAKBRVPDXYSG-HSALFYBXSA-N 456.656 4.424 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13680961 GTPKPYDNZLMOGH-LBPRGKRZSA-N 463.333 4.452 0 40 JIAB O=C(CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)Nc1ccc(F)c(F)c1F 14230550 NRNAKDJMWJGWLN-UHFFFAOYSA-N 476.764 4.330 0 40 JIAB CCCCn1nc(C)c(NC(=O)c2ccccc2NC(=O)Cc2ccc3oc(=O)oc3c2)c1C 14405672 OMWOVZIEWNNCCM-UHFFFAOYSA-N 462.506 4.433 0 40 JIAB COc1ccc2nc(-n3nc(C)c4c3NC(=O)CS[C@H]4c3ccc(O)c(OC)c3)sc2c1 15084881 UGEPBGMCRWDZQA-FQEVSTJZSA-N 468.560 4.288 0 40 JIAB C[C@H](OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(C(F)(F)F)c1 15128077 XZVGYZDYCNNTED-HNNXBMFYSA-N 494.491 4.097 0 40 JIAB C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 15618400 UQAZZYGUSKBRCA-ROUUACIJSA-N 486.590 4.011 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)c1 15881036 ATZDHUFEQRZVAB-UHFFFAOYSA-N 476.352 4.356 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3ccccc3I)cc2Cl)CC1 16681546 AKKMDFKTHQQMNG-UHFFFAOYSA-N 469.754 4.339 0 40 JIAB O=C(CCC(=O)c1ccccc1)NCCC(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2 16695602 BUDLCYPGHBJKSJ-UHFFFAOYSA-N 455.510 4.153 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 19856875 IUPSEKFTAJZFDD-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccc(F)cc2)cc1 19922715 SPJSFBKJTAYXGK-UHFFFAOYSA-N 493.398 4.147 0 40 JIAB CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 20039438 YFAUQXLYPIYVBQ-HXUWFJFHSA-N 460.596 4.283 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 20083536 XTRZCGJOMLDUEF-SANMLTNESA-N 499.663 4.415 0 40 JIAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)s1 20392090 UXCITBBEFQSOJU-UHFFFAOYSA-N 477.634 4.143 0 40 JIAB O=S(=O)(c1ccc(F)cc1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc2nccnc2c1 20724761 CQZJPYYRTHEHLC-QHCPKHFHSA-N 450.470 4.448 0 40 JIAB COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc(F)cc4F)c3n2)cc1 21663759 NEHLVSNGHIAYNJ-UHFFFAOYSA-N 460.440 4.242 0 40 JIAB O=C(CN1CCN(Cc2csc(-c3ccccc3)n2)CC1)Nc1ccc(Br)cc1F 22834148 RVJLADXCCKKCLN-UHFFFAOYSA-N 489.414 4.468 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1)N1CCN(C[C@@H]2CCCO2)CC1 22928483 MMLZOHRQCQHDQG-KNQAVFIVSA-N 464.635 4.011 0 40 JIAB COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(Br)s3)nc2c1 22998356 AAIYXLQCZQQDID-UHFFFAOYSA-N 482.425 4.108 0 40 JIAB COc1cc(CN(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C(F)(F)F)ccc1OC(F)F 24836809 FUBKGSARBPHOOG-SFHVURJKSA-N 487.425 4.035 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)c3cccc(OC(F)F)c3)CC2)cc1 25269050 RWSQMOUZMINUDW-XMMPIXPASA-N 495.526 4.434 0 40 JIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 26120883 RVCJJVFXCZCNCD-UHFFFAOYSA-N 462.593 4.012 0 40 JIAB COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 28209981 FYNUICINRACRIK-JOCHJYFZSA-N 480.542 4.114 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1 29264539 JKQLQFFGJGNNOQ-UHFFFAOYSA-N 452.514 4.182 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CNC(=O)c1sc2ccccc2c1Cl 31174653 LIUUUCCOBCDDJB-UHFFFAOYSA-N 465.909 4.050 0 40 JIAB COC(=O)c1cn(C)c(-c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)c1C(=O)OC 32925954 FPDKCQXTSKNCTJ-UHFFFAOYSA-N 489.297 4.419 0 40 JIAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1c(F)c(F)cc(F)c1F 35377897 QZNOUCMSJIDSTG-CQSZACIVSA-N 495.458 4.268 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OCc3cn4ccccc4n3)c2)cc1 40152649 GKJCOJOTEXZKTP-UHFFFAOYSA-N 453.520 4.121 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1OC 44901847 BCEWWMPHPNWEMM-UHFFFAOYSA-N 458.511 4.215 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3cccc(OC)c3)c(=O)c21 64817428 WCKWRJALSQKCOH-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Cl)cc4C(F)(F)F)c(=O)n3c(C)n2)cc1 67239714 BJTFIQKXFCHNOV-UHFFFAOYSA-N 491.857 4.186 0 40 JIAB CCOc1cccc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)c1 67260969 WGFBHHQSDDRNAE-UHFFFAOYSA-N 458.562 4.392 0 40 JIAB Cc1ccc(NC(=O)C[C@H]2SC3=NCN(c4ccc(Br)cc4)CN3C2=O)cc1C 72333639 HWQKUHIDQIJWBC-GOSISDBHSA-N 473.396 4.130 0 40 JIAB O=C(/C=C/c1ccccc1Cl)N1CCN(c2ccc(-c3noc(C(F)(F)F)n3)cn2)CC1 90558872 CJWJGBYNCVBEAU-SOFGYWHQSA-N 463.847 4.166 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(O)c2)cc1 96114054 DRRVYJQATQILMF-QPPBQGQZSA-N 459.454 4.047 0 40 JIAB biogenic CCOc1ccccc1NC(=O)NC1C[C@H]2CCC[C@H](C1)N2Cc1nnnn1CCc1ccccc1 100433732 GSEFUQVALFLSLD-DHIUTWEWSA-N 489.624 4.022 0 40 JIAB O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100500733 UXVPESOBSBQCFP-BSLSQCCHSA-N 492.531 4.102 0 40 JIAB O=C1CCC(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2 100909408 ZWIJRBGQQSJDDK-KRWDZBQOSA-N 484.741 4.403 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 102870347 PZKDCENNEIAXRT-HFSMHLIXSA-N 464.381 4.127 0 40 JIAB CCOC(=O)[C@@H](C(=O)CSc1nncn1-c1ccc(C)c(Cl)c1)c1nc(C)cs1 103034947 OXROTGGBGJCDRT-INIZCTEOSA-N 450.973 4.002 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c1I 222906969 JOKUTCSKXGSZEM-IRXDYDNUSA-N 454.381 4.260 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1 222998053 VUJCZXDOIVNTIO-SFHVURJKSA-N 451.954 4.020 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1 223080156 LEPFNLOKHUXTNO-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1C(C)C 223382384 ZFWDDSZQLIDZBA-QGZVFWFLSA-N 467.031 4.419 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 223580312 PRGXNIARWRTOBF-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB CC(C)Oc1cccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 223922975 RKQRDSAUGFJKFT-UHFFFAOYSA-N 480.999 4.050 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 223959004 BBYZOJASSVISPN-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1C(=O)N1CCCCC1 224033624 GPKMBHWHKHASPK-UHFFFAOYSA-N 450.560 4.374 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1Cl 224122821 GEWFEHXMBDBKJR-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)s2)cc1 224880085 BQJAXTMTONJTPP-UHFFFAOYSA-N 491.038 4.347 0 40 JIAB CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)s1 224888266 APXYAQBRLWHIGC-UHFFFAOYSA-N 469.013 4.138 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224934853 LRSLWNIOIQMADD-IBGZPJMESA-N 462.015 4.121 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3c(F)cccc3Cl)ccc21 225689822 WINQXSMVOCTYBP-UHFFFAOYSA-N 461.005 4.087 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)N[C@H](C)c3ccc(OCC)c(OCC)c3)ccc21 225734708 HEOYBQYJPOOZRT-OAHLLOKOSA-N 464.609 4.310 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)Cc2ccccc2)cc1C 226061206 RQXKEWOHBVJGRU-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB CCCC[C@]1(C(=O)OCC)N[C@H](c2cccs2)[C@@H]2C(=O)N(c3ccc(OCC)cc3)C(=O)[C@@H]21 229964733 LKMFXSOITMMFPV-YCFYUYSTSA-N 470.591 4.089 0 40 JIAB COc1ccc2c(c1)[C@H]1OCC3(CCN(C(=O)c4ccc(-n5ccnc5)nc4)CC3)C[C@@H]1C(C)(C)O2 257212111 CBZXFHWHDZPZEF-WIOPSUGQSA-N 488.588 4.447 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2CC3(CCN(C(=O)c4ccc(Br)cc4)CC3)CO2)O1 257219611 DHKUVCAEZWOHJW-CNNODRBYSA-N 466.416 4.169 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCC3(CC2)C[C@H](Cc2ccccc2)N(C)C3=O)cn1 257230130 GAYHGKGBGXTJOG-QFIPXVFZSA-N 470.573 4.273 0 40 JIAB CC(C)CN1C[C@@]2(CN(C(=O)/C=C/C(=O)O)C[C@@H]2c2ccc(F)cc2)N(c2ccc(Cl)cc2)C1=O 257237720 HHVPTSQXBZUCPR-WUMBHQOZSA-N 499.970 4.383 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCn3nc(C)cc3C)CCOCC2)cc1 257322347 WFPIEYUGALDMFN-UHFFFAOYSA-N 465.569 4.470 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)c4ccc(OCC(=O)O)cc4)CC[C@@H]3O[C@H]21 257337519 YTCVGIMILTVHEC-OPQSODGTSA-N 495.572 4.328 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccc(OC)cc3)C2)cc1Cl 260728447 BHEJGCUOPVSDGQ-AEFFLSMTSA-N 481.014 4.025 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 260903983 ZIXZQNJSBGNUGZ-MRXNPFEDSA-N 461.609 4.054 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2ccccc2NC(C)=O)c(C(=O)OCC)c1C 408527657 PMPIVFUMEFRHAA-UHFFFAOYSA-N 464.565 4.099 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1Cl 408546859 WONFMLVWVWDQJB-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1ccc(C)cc1 408557424 MRHCTAIFEGIMQU-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1 408625178 XEPIQXODSCWJQC-JXMROGBWSA-N 499.652 4.007 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3)C(=O)[C@H]2C1 408651895 CNYYCHUIWDSGDB-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)CC1=O 408651932 CRLWKFWBCJJCCV-VRAFFPSXSA-N 492.959 4.142 0 40 JIAB COc1cc(Br)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c1OC 408928623 FYCTTXJNNAINJE-OVCLIPMQSA-N 496.155 4.322 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(C)cc2)cc1 409059266 MAZGVAHIDRXETC-IZONXCODSA-O 483.375 4.327 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)ccc1OC(C)=O 409155582 LTSRTHQZEJXKEC-RGVLZGJSSA-N 486.571 4.408 0 40 JIAB CN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(I)c2)C1=O 409188378 HARXRXYOZFKKJZ-OQLLNIDSSA-N 468.678 4.046 0 40 JIAB COC(=O)[C@@H]1NC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 409190630 UBTYKYQGQKWCPU-BHDDXSALSA-N 495.362 4.188 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C1=O 409237477 USYWBSFEKWUHIQ-HYARGMPZSA-N 491.931 4.459 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2)n1C 409347384 PUWZJMKWUFLLDE-IBGZPJMESA-N 457.987 4.326 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc(Br)ccc1O 409412344 UUDSQFYFJWMUHF-UHFFFAOYSA-N 463.357 4.173 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(OC)c(OC)c(OC)c1 684334 REJPWGLBEMWESM-QFIPXVFZSA-N 468.535 4.121 0 40 JIAB CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(C(=O)OC)cc1 684724 SXBCFJNFGAZFTG-NRFANRHFSA-N 450.520 4.271 0 40 JIAB Cc1ccc(C)c(NC(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccccc5Cl)c4[nH]3)C2)c1 1334804 QFMSDABZUORXCK-SFHVURJKSA-N 491.983 4.245 0 40 JIAB COc1ccc(NC(=O)N2CCN(c3nc(C)nc4sc5c(c34)CC[C@H](C)C5)CC2)cc1 1357286 UGUCSSLYQXOSRQ-HNNXBMFYSA-N 451.596 4.487 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(C)c12 2148228 ORVBCMVPZJJNOM-MWTRTKDXSA-N 457.548 4.017 0 40 JIAB biogenic CCOc1ccc(NC(=O)CSc2nnc3n(CC)c(=O)c4c5c(sc4n23)CCCC5)cc1 2393571 DRKAOKBGUUQHLF-UHFFFAOYSA-N 483.619 4.134 0 40 JIAB Cc1c(-c2ccccc2)n(-c2ccccc2)c(=O)c2c(O)c(I)c(=O)oc12 2507025 CJLJGRVCCILSSQ-UHFFFAOYSA-N 471.250 4.230 0 40 JIAB O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3cccc(O)c3)C4=O)cc2C(=O)N1c1cccc(O)c1 3142877 SGCJGPIQMQKLPY-UHFFFAOYSA-N 476.444 4.366 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 3263329 CRFHHYVQOHLHON-UHFFFAOYSA-N 477.494 4.494 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2)cc1 3559351 YLZHPGIQWRBIFF-UHFFFAOYSA-N 470.522 4.200 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc3c2=O)cc1 8603705 ZWXAWLDYHAMMAU-UHFFFAOYSA-N 460.555 4.344 0 40 JIAB aggregator Cn1cnnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)cc1 8724293 BZFADEYIKSJEOJ-SFHVURJKSA-N 478.603 4.133 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)n2C(C)C)cc1 8748942 VOSVPFGTHFRFTO-OAQYLSRUSA-N 452.580 4.227 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)cn(C3CC3)c12 8992308 VTPRFUNMLUXUIF-UHFFFAOYSA-N 467.516 4.202 0 40 JIAB CN(c1ccc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)S(=O)(=O)c1ccccc1 9056590 GVEGHDGTDHSGDU-UHFFFAOYSA-N 471.478 4.298 0 40 JIAB CCCCN(CCCC)C[C@@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 9075347 YJJDCNXQGNVVAB-JOCHJYFZSA-N 462.656 4.462 0 40 JIAB O=C(Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1cccnc1 9090934 VPNLCBYCUXOCMY-UHFFFAOYSA-N 456.955 4.388 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(I)cc1)c1nc2ccccc2[nH]1 9224111 ZKBBBZQEHHIURU-INIZCTEOSA-N 451.333 4.392 0 40 JIAB Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nncn2C)cc1 9443954 DLFNELGYMXGSDV-IBGZPJMESA-N 470.396 4.356 0 40 JIAB O=C(COc1ccc(F)cc1Cl)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9468277 AZCMLURQHSREMO-UHFFFAOYSA-N 492.912 4.069 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(c2ccccc2)CC1 9468924 INTGAOWVFBPBBP-UHFFFAOYSA-N 458.591 4.202 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 9492313 GHGHCUPRMQUHGG-UHFFFAOYSA-N 499.596 4.104 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1 9511230 DPBKZVPXSKXPMZ-VWLOTQADSA-N 496.567 4.391 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 9525772 CIEWFCBMCKHGFV-UHFFFAOYSA-N 480.439 4.173 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)no1 9612527 BDNDKRJKEDSCHO-UHFFFAOYSA-N 459.568 4.100 0 40 JIAB COc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 9632485 XPEZOSFZYQMTJE-UHFFFAOYSA-N 475.592 4.091 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O 9635291 OVEPFXTVYJPIOR-UHFFFAOYSA-N 493.995 4.055 0 40 JIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)NCc1ccc2c(c1)OCO2 9934482 ZFAYPSTYFUIKIW-AREMUKBSSA-N 453.498 4.067 0 40 JIAB Cc1ccc(NC(=O)Cn2c(CN3CCCCC3)nc3sc4c(c3c2=O)CCCC4)cc1 9971185 ILYTXDULJIOXAX-UHFFFAOYSA-N 450.608 4.270 0 40 JIAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl)c1ccccc1 9988023 SJABMMYTPYSBNS-XSFVSMFZSA-N 499.972 4.475 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(OC)c2)Cc2ccccc2)cc1C 10301631 ZJCHSBDUAUVSOR-UHFFFAOYSA-N 498.601 4.241 0 40 JIAB CCCC[C@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3 11867337 NNYGXAAMUGIMTC-QSEAXJEQSA-N 453.579 4.373 0 40 JIAB COc1ccc(NC(=O)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 12344826 IXZWDFHRFJLXOT-HSZRJFAPSA-N 467.522 4.168 0 40 JIAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4cccc(C)c4)cc3n2)cc1 12467232 KRKXTJASXXGNPQ-UHFFFAOYSA-N 475.574 4.328 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)N(C)Cc2c(Cl)nc3sccn23)[C@H]1c1ccc(OC)cc1 12791556 XQWWBEAVMXNODR-FXAWDEMLSA-N 475.014 4.406 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(COc4ccccc4Cl)n3C3CC3)ccc21 12983819 UGESCJPRWSSCLJ-UHFFFAOYSA-N 468.966 4.339 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]c(=O)c12 14094574 RHPJRZXJNNSCLA-GFCCVEGCSA-N 459.593 4.384 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 15132823 IVJHLDGOPQSIBE-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@@H](O)COc1cc(Cl)ccc1Cl 15234650 XRDPPEMBZFHGBU-LJQANCHMSA-N 471.340 4.229 0 40 JIAB COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CCN(C(=O)CC(C)(C)C)C[C@@H]1C(=O)N2 15709478 VBHLJPIMFMAUSL-HXUWFJFHSA-N 469.969 4.057 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)o2)c(C)c1 16047611 SIWLDOCBOUZVQE-UHFFFAOYSA-N 488.569 4.353 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1)c1ccc(Cl)cc1 16262962 BVNFWYIELGBZIQ-NQIIRXRSSA-N 451.958 4.223 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2)CC1=O 16902663 HVXKQOFRFGUVEJ-SFTDATJTSA-N 471.557 4.314 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)c(OC)c1 17026124 XEJBNCNVRBBZKP-UHFFFAOYSA-N 483.532 4.196 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868340 UTETUQBJBOWNST-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 20017794 LILGTUKLDPCSDJ-OAHLLOKOSA-N 453.029 4.340 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccc(CN2CCOCC2)c1 20050282 FAVNRYNMZNETHJ-UHFFFAOYSA-N 485.993 4.225 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccccc1 20234676 XFRCCIRSRYAMHQ-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 20239269 ZCJLZGLGKZALIN-GOSISDBHSA-N 454.548 4.067 0 40 JIAB CCCn1c(COC(=O)c2c(-c3ccccc3)noc2C)nc2cc(S(=O)(=O)N(C)C)ccc21 22037123 OIVWFWGTMOZBOV-UHFFFAOYSA-N 482.562 4.017 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)cc1 22271327 PMNIQGYBUWJEPD-DEOSSOPVSA-N 452.576 4.230 0 40 JIAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 22569199 PVEUHGNFSDGEBH-UHFFFAOYSA-N 461.547 4.127 0 40 JIAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cc(-c2ccccc2)nc2ccccc12 22955768 NAIKPFGKTOEICV-UHFFFAOYSA-N 466.541 4.492 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)c1ccc2c(c1)OCCO2 23108930 MTOAUQTXLKKODX-UHFFFAOYSA-N 494.598 4.226 0 40 JIAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 23119066 VYQXBCCRCFJTRI-QFIPXVFZSA-N 477.538 4.421 0 40 JIAB Cc1cccc(N2CCN(CCNC(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)c1 23194430 LEWMLJSBNZJTBO-UHFFFAOYSA-N 456.949 4.303 0 40 JIAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1cc(-c2ccncc2)nc2ccccc12 23983422 MTEHICHLPRSOJY-AREMUKBSSA-N 456.521 4.239 0 40 JIAB COc1ccc(C)cc1/C=C/C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 24336170 AMOOCQBXBSKWRV-UXBLZVDNSA-N 452.942 4.065 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cc(C)no3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 24421062 DNVOLZXUSFBCQG-BWKNWUBXSA-N 480.517 4.237 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2C2CCCCC2)cc1OC 25605216 SJKBWSPIFWGWAH-UHFFFAOYSA-N 456.568 4.469 0 40 JIAB Cc1cccc(C(=O)N2CCCN(CC(=O)N3CCc4sccc4[C@@H]3c3cccs3)CC2)c1 29851023 IMLPKPMZNQYJOD-RUZDIDTESA-N 479.671 4.440 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1 30871250 BITCZIHZKQTFQO-UHFFFAOYSA-N 454.523 4.105 0 40 JIAB Cc1cccc(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c1C 32640325 UHKUEZVSOKJRBB-MOPGFXCFSA-N 498.457 4.324 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(c3ccc(Cl)cc3)[C@@H]2C1 32640855 AYEIAWACKVXZAM-IAGOWNOFSA-N 471.829 4.378 0 40 JIAB C[C@H](NC(=O)CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1 32753372 YJGUGNNINCANJJ-SFHVURJKSA-N 455.580 4.287 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl 32999524 GKIJQLGORRHDPX-UHFFFAOYSA-N 481.984 4.261 0 40 JIAB COc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)N(c4ccccc4)C(=O)N=C3O)cc2)cc1 33717014 DOMQOYSUKWQWSX-JCMHNJIXSA-N 471.469 4.219 0 40 JIAB O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1ccco1)Cc1ccccc1Cl 35673201 NUDOAVIYJZLZOZ-UHFFFAOYSA-N 457.935 4.276 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@@H](C)C[C@H](C)C1 36351157 HHNAKBRVPDXYSG-SLFFLAALSA-N 456.656 4.424 0 40 JIAB Cc1ccccc1NC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@@H](C(=O)Nc2ccccc2C)C(=O)C[C@]1(C)O 36556098 LCFKURXMEYVYQG-KGWIZABPSA-N 486.568 4.326 0 40 JIAB Cc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)cc1 38654178 DQEHQVKSKFCJFA-UHFFFAOYSA-N 460.559 4.112 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(F)cc4)c(=O)n31)c1ccccc1CC2 40033052 RKEBRKYIQZOBQO-GTWFGUSFSA-N 468.553 4.466 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)cc1C 57491136 LJIIMWOBNMVEEE-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccc(C)cc43)[C@@]23C(=O)Nc2ccccc23)c1 59485916 ZENSQUXNPDFMBE-DARZMLDPSA-N 493.563 4.018 0 40 JIAB biogenic COC(=O)Cc1csc(NC(=O)/C=C/c2ccc(OCc3ccccc3C)c(OC)c2)n1 62715185 RVAGFAMTAOTTMJ-PKNBQFBNSA-N 452.532 4.407 0 40 JIAB O=C(CCn1cnc2ccc(Br)cc2c1=O)N(Cc1ccc(O)cc1)Cc1ccco1 69702407 UZBXJOHYNANFTO-UHFFFAOYSA-N 482.334 4.077 0 40 JIAB CCN(C(=O)c1cnc(-c2noc3cc(N4CCN(C)CC4)ccc23)s1)C1CCCCC1 96154610 DGPQQJYRYWFKCH-UHFFFAOYSA-N 453.612 4.498 0 40 JIAB Cc1ccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)n(C)c2c1C 100821332 VDNBAYDNAACUFT-FTOHGRHOSA-N 457.621 4.161 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)[C@@H](C)C(=O)N3)n1Cc1ccccc1)N(C)C 100904700 AZRBOYZYICVNMV-IERDGZPVSA-N 463.607 4.370 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 105285602 OIVDZNBFJPJKCS-GMVWHYIASA-N 464.606 4.007 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)c1 222899709 HALZGNGAXPEMSS-UHFFFAOYSA-N 492.641 4.363 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223079885 BMPOVKVTLXGQDK-FGZHOGPDSA-N 451.548 4.137 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 223202815 LAXOWITVOOBZSS-SJORKVTESA-N 477.399 4.169 0 40 JIAB Cc1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223211156 SXDRLEYRNHXBHC-UHFFFAOYSA-N 454.567 4.467 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223265480 MAZAIRUKLZZFQX-RUZDIDTESA-N 460.574 4.370 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223279793 WHQHNOAMGDVQCZ-GOSISDBHSA-N 451.350 4.208 0 40 JIAB O=C(NCCO)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 223429608 KYQQEUBOAWRTHF-DEOSSOPVSA-N 471.384 4.415 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224036601 ZHUJZJCHCRFRLO-FQEVSTJZSA-N 453.004 4.005 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 224870472 HHESLNZDMWPWPJ-INIZCTEOSA-N 465.363 4.219 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1 225926785 NYSDUNFFXPNSMQ-UHFFFAOYSA-N 472.607 4.300 0 40 JIAB S=C(Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1)NC1CCCC1 226006460 VMVPIAGTLNQMBM-UHFFFAOYSA-N 463.636 4.210 0 40 JIAB COC(C)(C)C(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257326147 WWAISFYVDNGWCK-DEOSSOPVSA-N 451.007 4.155 0 40 JIAB CC(C)c1nccn1-c1cccc([C@H]2CCCN2C(=O)CC2CCN(c3ncccn3)CC2)n1 257337309 YSGUKEDBUDMEFJ-JOCHJYFZSA-N 459.598 4.151 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408575131 IRJWVIAEHVKVNC-UHFFFAOYSA-N 491.773 4.296 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 408593844 NQRRZYYUFLLTQP-QGZVFWFLSA-N 472.994 4.311 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4cccs4)CC3=O)cc2)c1 408615371 PNWZOWBROQKPJN-LJQANCHMSA-N 477.586 4.052 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408650915 BWDHNSDDFXTHOV-WMTHZFDFSA-N 488.584 4.496 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@@H]21 408652514 DEPJZGVRAHEFEA-YJUYQMCSSA-N 478.932 4.000 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)c1 408670459 QCDHTTNFLLDMCK-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB CC[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408682364 XUEFLRRIVPWAHS-OAQYLSRUSA-N 458.511 4.431 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 409115590 KAHLXJNNPVTBFS-UHFFFAOYSA-N 460.577 4.304 0 40 JIAB CCc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)c3ccc(OC(C)=O)cc3)cc2C1=O 409182885 PEYXFPPWMSVFHP-UHFFFAOYSA-N 471.465 4.015 0 40 JIAB CC[C@@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 409195023 OQKISMZWLQATLJ-BFWROUECSA-N 479.602 4.249 0 40 JIAB CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21 524731562 CBUZHNYWLVBOAM-DJABAAGCSA-N 465.421 4.365 0 40 JIAB biogenic O=C(Nc1nc([C@H]2CCCN2CC(=O)N2CCCC2)cs1)c1ccc(C(F)(F)F)cc1 585268768 GOOGJIQYUXIFTH-QGZVFWFLSA-N 452.502 4.174 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4ncccc34)[C@H]21 604406050 ZFWKYWUDRUCFQR-SANMLTNESA-N 494.507 4.006 0 40 JIAB biogenic CN(C)c1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)n1 1848355742 AYTFBHSTUGDAOI-JOCHJYFZSA-N 471.540 4.297 0 40 JIAB CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3ncccc23)C1 2037808974 LLQYKHAAXCBMOZ-HXUWFJFHSA-N 453.546 4.064 0 40 JIAB Cc1cnc(CN2CCC[C@@]3(C[C@H](OCC(C)C)CN(Cc4ccc(Cl)cc4)C3=O)C2)cn1 2037873587 YQFRLCSVPWDAIQ-AZGAKELHSA-N 471.045 4.494 0 40 JIAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3ccc(OC)cc3[nH]c2=O)cc1 879644 UWIPUWOYZYXBHN-UHFFFAOYSA-N 460.559 4.340 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3ncn4c(SCC(=O)NCc5ccco5)nnc4c23)C1 1327011 LQVYVUPJKTUZSR-ZDUSSCGKSA-N 455.609 4.492 0 40 JIAB CC(C)CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2123420 XFPMHMVBFIZTRX-NZQKXSOJSA-N 466.379 4.271 0 40 JIAB biogenic CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 2249809 SUUGFPREGXKVQM-RBBKRZOGSA-N 496.585 4.495 0 40 JIAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2 2448650 VFCWWHPXYPUPEQ-UHFFFAOYSA-N 479.540 4.290 0 40 JIAB C[C@@H](c1ccccc1)n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 2626920 YGXLEAFCURUXHN-KRWDZBQOSA-N 470.554 4.083 0 40 JIAB O=C(COC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)NC(=O)[C@H]1COc2ccccc2O1 2645042 JCGFMALVHGRONG-OAQYLSRUSA-N 485.414 4.012 0 40 JIAB O=C(CC[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NC1CCCCC1 2967643 LUOHQKMDOHHWSS-JOCHJYFZSA-N 488.613 4.490 0 40 JIAB COc1ccc(-c2csc(NC(=O)COC(=O)c3ccccc3NC(=O)c3ccco3)n2)cc1 3316446 JXPHTMBBFMUPJB-UHFFFAOYSA-N 477.498 4.460 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCC(F)(F)F)nc3sc4c(c3c2=O)CCCC4)cc1 3329532 YTZWTVDPNVRCLA-UHFFFAOYSA-N 483.537 4.105 0 40 JIAB O=S(=O)(c1cccs1)N1CCN(c2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)CC1 3441678 XDSXWCVTOMJCRG-UHFFFAOYSA-N 497.671 4.205 0 40 JIAB CCN(C(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 3590487 NKVIWRJXQSOFGU-UHFFFAOYSA-N 455.543 4.179 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCCCCC2)cc1 6301185 XALBVNBXWIFQRW-RUZDIDTESA-N 472.593 4.154 0 40 JIAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2c(NC(=O)C4CCCCC4)ccc(=O)n2C3)cc1 8300386 GVRZASPAVXKTAT-PKOBYXMFSA-N 464.566 4.027 0 40 JIAB biogenic,in-vitro CCN(CC)C(=O)CSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1 8602279 JXNWVKSPAVPSSJ-GOSISDBHSA-N 473.599 4.320 0 40 JIAB CCC[C@H](CNC(=O)CSc1nnc(-c2ccco2)n1N)c1ccc(Cl)cc1Cl 8719124 MUEXRMIOTRKCJZ-GFCCVEGCSA-N 454.383 4.351 0 40 JIAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 8753920 TYEJGCJGYMKRAL-UHFFFAOYSA-N 470.517 4.064 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)CCc3ccccc3)s2)cc1 8794372 ZLVVKSHUMBXADC-UHFFFAOYSA-N 470.576 4.017 0 40 JIAB CN1CCN(c2ccccc2NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)CC1 9057902 HCVKXBXAHBISKH-UHFFFAOYSA-N 499.036 4.169 0 40 JIAB C[C@@H](Sc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4)C(=O)O 9128781 GJFNCHQFBJPHAU-LLVKDONJSA-N 498.557 4.429 0 40 JIAB O=C(O)c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 9318633 QPELFQUWYHBPOB-NJDAHSKKSA-N 493.313 4.198 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O)Nc1cccc(Br)c1 9319584 NTCOZZPXFKVHLD-UHFFFAOYSA-N 457.715 4.218 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 9364471 ZGOPHNPNWGOKMM-UHFFFAOYSA-N 476.967 4.351 0 40 JIAB COc1ccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1OC 9382229 SDMYXZRAUALFPI-QFIPXVFZSA-N 479.558 4.067 0 40 JIAB Cn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2scc(-c3ccccc3)c2c1=O 9666541 PULZPPGIUNNCHX-UHFFFAOYSA-N 490.610 4.285 0 40 JIAB C[C@@H](Sc1nc(-c2ccccc2Br)n[nH]1)C(=O)Nc1ccc(N2CCOCC2)cc1 9724480 SRKUWHAVZRKHSY-CQSZACIVSA-N 488.411 4.190 0 40 JIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)C1=O 9862798 DOOPEVDFOQEKHI-SANMLTNESA-N 476.602 4.168 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)N[C@H](c1ccc(F)cc1)c1cccs1 9870330 IJYVGNNTHLRDDN-XMMPIXPASA-N 451.567 4.444 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cc3ccccc3o2)c1 9907870 CBBWIWLIGVDOGJ-UHFFFAOYSA-N 483.524 4.434 0 40 JIAB CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)CSc2nnc(NC3CCCCC3)s2)C1 9962296 UVIAGHQDSFHDQZ-AOMKIAJQSA-N 466.673 4.345 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4cccc(Br)c4)c3)nn12 10010210 WFZQRTGVJLOWSK-UHFFFAOYSA-N 458.341 4.439 0 40 JIAB COc1cc(OC)c(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 11041466 VKRIARAGBOCWNA-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c(F)c1 11325453 JBYBFQJZSDGWNY-UHFFFAOYSA-N 472.494 4.049 0 40 JIAB CCCc1ccc(NC(=O)c2cccc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 11870405 QVTXHSGEMLRYPH-UHFFFAOYSA-N 452.532 4.099 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 12438003 ZUUBNLHRPQOOTA-KPLVRAHFSA-N 478.408 4.301 0 40 JIAB Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 12603286 QWTNLPLPOJYSSU-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@H](C(C)C)N3CCOCC3)c3ccccc3n2)cc1OC 12728001 WKSLMJVWMUWWAM-XMMPIXPASA-N 463.578 4.006 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc(NC(C)=O)cc4)c(C)c13)CCC(C)(C)O2 12899082 TVIHDHQEMWOGHW-UHFFFAOYSA-N 464.518 4.353 0 40 JIAB biogenic Cc1ccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)cc1 13116209 PYTDKYBTGNGYOH-KRWDZBQOSA-N 450.549 4.095 0 40 JIAB COCCn1c(S[C@H](C)C(=O)Nc2ccccc2C(=O)c2ccccc2)nc2ccccc2c1=O 13137763 HAEONEMEDYTMMT-GOSISDBHSA-N 487.581 4.393 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O 13139005 GUUPDMWWFXFUDR-UKILVPOCSA-N 467.569 4.359 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(NCc2ccc(F)cc2)s1)c1ccc2c(c1)OCCO2 13163337 GRTFMJROFICPPB-CYBMUJFWSA-N 460.556 4.030 0 40 JIAB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)cc1OC 13567573 BDBMYWZMASFIQZ-HNNXBMFYSA-N 463.408 4.063 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1 13585478 HZCPQQXOXITAOM-VWLOTQADSA-N 494.613 4.065 0 40 JIAB O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 13679607 WXOSNOVYXCOEQE-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB COc1ccc(CN(CCN2CCOCC2)C(=S)Nc2ccc(C(F)(F)F)cc2)cc1OC 13734452 NXHVUVYOLFTBFP-UHFFFAOYSA-N 483.556 4.254 0 40 JIAB O=S(=O)(c1ccc2c(c1)OCCO2)c1nc(-c2ccccc2F)oc1NCc1cccnc1 13735296 GHKJXYWQDDOFCG-UHFFFAOYSA-N 467.478 4.092 0 40 JIAB CCOc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(OC)cc2)cc1OCC 15780867 DQZNKQWRIAYUSQ-QHCPKHFHSA-N 489.615 4.499 0 40 JIAB COc1cc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc(OC)c1 15783446 RGGYYWUAVXGACE-HXUWFJFHSA-N 466.563 4.080 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1C 17011369 WINQRYDPTBGHCZ-UHFFFAOYSA-N 478.617 4.007 0 40 JIAB O=C(N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 18269083 FIGCGDVOHQLTSI-XFKLWTPLSA-N 491.868 4.404 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2c1 19523003 RMOGIZAVSCQFPL-UHFFFAOYSA-N 468.985 4.110 0 40 JIAB Cc1nnc(SCc2cc(=O)[nH]c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)s1 19913796 ZRGCCDIUPNWGTE-UHFFFAOYSA-N 490.658 4.134 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 20022879 MPAPXPMROURHJV-MRXNPFEDSA-N 483.055 4.493 0 40 JIAB COc1cccc(O[C@@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)c1 20050965 WRXOTVACDGVXCY-SFHVURJKSA-N 478.545 4.091 0 40 JIAB COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235797 LRANTLCNNKCISR-UHFFFAOYSA-N 462.612 4.004 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 20460507 GHOUXMCVAIDRPR-SFHVURJKSA-N 468.575 4.328 0 40 JIAB Cc1ccccc1OCC(=O)Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1 20528437 QUHKMNWXCYJVIR-LFIBNONCSA-N 455.558 4.375 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2 20528780 OTIGVUATAMHFIW-AWNIVKPZSA-N 469.541 4.072 0 40 JIAB CCC(CC)C(=O)Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 21633577 BSRWAXYTLPFWGS-UHFFFAOYSA-N 453.564 4.367 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)nc1O 21882690 DTOBVMBVSABTNQ-UHFFFAOYSA-N 457.943 4.204 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(N4CCC(C)CC4)n3Cc3ccco3)ccc21 22239448 GTMOSTPGDNNFNO-GOSISDBHSA-N 493.633 4.428 0 40 JIAB O=C(Nc1ccccc1Br)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 22409704 LHVIQBZDZFOWIO-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1 22429105 QVFCCBMPINFARQ-SFHVURJKSA-N 456.539 4.297 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)c1 22536919 PDHCIWJNLBYTNY-GOSISDBHSA-N 456.539 4.500 0 40 JIAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 23126500 KCACLEZDPMUDRZ-UHFFFAOYSA-N 477.560 4.418 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N1CCN(CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)CC1 23257776 DRTMKADQNKGQSZ-FUMQJTLXSA-N 469.655 4.069 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2ccc3nc(O)oc3c2)n1Cc1ccccc1)N(C)C 23936728 ILIBTZLUSWEMSY-SFHVURJKSA-N 451.552 4.161 0 40 JIAB O=C(CN1CCN(c2ncnc3sccc23)CC1)Nc1ncc(Cc2ccccc2Cl)s1 25043186 UTOMRWGUSNIAKY-UHFFFAOYSA-N 485.038 4.153 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN([C@H](C)C(=O)Nc4ccc(OC(F)F)cc4)CC3)n2)cc1 26599567 FCEBYOJHXVSTAQ-QZTJIDSGSA-N 485.535 4.352 0 40 JIAB COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)cc2)n(C)c(=O)n3C)cc1 28049342 AASRNAIUYJQPAK-UHFFFAOYSA-N 469.588 4.146 0 40 JIAB COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2cccc(Cl)c2)n(C)c(=O)n3C)cc1 28049348 LEJOXUSVSQOHOC-UHFFFAOYSA-N 490.006 4.491 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 30867070 MLMJPYPKLVTOLD-GOSISDBHSA-N 473.378 4.353 0 40 JIAB Cc1ccccc1CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F 32641006 GDIGMZRDOSSIHO-WMZOPIPTSA-N 469.401 4.172 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccs1 32676046 JWETVPZPPOOSRY-XMMPIXPASA-N 493.654 4.413 0 40 JIAB O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 32854644 FIUXHKBSRRZDAI-ROUUACIJSA-N 453.926 4.096 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 32945226 ZBWMXQHEQZSXQW-KNEUKCCGSA-N 459.608 4.110 0 40 JIAB CSc1ccc(CNC(=O)Cn2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2=O)cc1 33170506 YNAXNOUPYAPSLA-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287498 LWPBZTSZVMZRLA-UHFFFAOYSA-N 486.981 4.310 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325602 OODVGWSHKQHPAD-DEOSSOPVSA-N 477.630 4.313 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1 40057552 HBYOXYWGSCRXDJ-NQIIRXRSSA-N 456.539 4.039 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3cccc4ccccc34)cc2)n1 44848695 ZCDHLDHWRCDHJC-QGZVFWFLSA-N 462.531 4.145 0 40 JIAB COc1cc([C@@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@@H]32)cc2c1OCO2 66091493 IFQCWRDJELYZEB-WOJBJXKFSA-N 459.506 4.149 0 40 JIAB O=S(=O)(NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1)c1ccc(C(F)(F)F)cc1 68737986 ZUCXFONWSZXJKS-UHFFFAOYSA-N 494.514 4.045 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc(F)cc2)cc(OC)c1OC 96335946 SERUDIVSEZFMDA-OFVILXPXSA-N 491.471 4.490 0 40 JIAB COc1ccc(OC)c(-n2c(CN3CCN(c4ccc(C)cc4)[C@H](C)C3)nc3ccccc3c2=O)c1 104564872 FJBBEUHNVQKBTN-OAQYLSRUSA-N 484.600 4.422 0 40 JIAB Cc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@@H](C)C(=O)NC(C)(C)C)cc1 222765161 BMRLESUYIHIXIJ-IBGZPJMESA-N 457.574 4.440 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)N1CCc2cc(Br)ccc21 222864194 SEGKTGQQKSAZEI-UHFFFAOYSA-N 499.430 4.450 0 40 JIAB Cc1ccc(C(=O)NCCOc2cccc3ccccc23)cc1S(=O)(=O)N1CCCCC1 223532175 VJLWNRGISTWRCG-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3c(Cl)cccc3Cl)n2)cc1 223636289 IEWIJLFOAGQOMF-UHFFFAOYSA-N 456.351 4.404 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)ccc1C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224036347 IJTWXKBZMTVRCX-IBGZPJMESA-N 473.422 4.350 0 40 JIAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 224052749 DLQNHWYELUQRBY-UHFFFAOYSA-N 497.057 4.388 0 40 JIAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccc(F)cc2)cc1 224601533 CIMSCYASRXDBKA-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1c(Cl)cccc1Cl 224927791 QOIDHGPLIOKPAC-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CC(C)(C)Oc4cc(C)ccc43)C2)cc1 225526282 UUOPGZUCZZRXHI-DENIHFKCSA-N 456.608 4.123 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 225528768 FCEYGPJFBPQYHL-DFBJGRDBSA-N 480.586 4.146 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 225784201 IYUJSPONEYTFQS-UHFFFAOYSA-N 474.991 4.252 0 40 JIAB S=C(NCc1ccccc1)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1 225928829 GTEPUYJZLOCMLI-UHFFFAOYSA-N 451.625 4.285 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccccc3O2)cc1 260769569 PLTQVKHRLTVPJK-IQGLISFBSA-N 480.586 4.091 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(OCC)cc3)C2)cc1 408585559 ZQPHBTGQZKCEGS-FQEVSTJZSA-N 488.606 4.082 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O 408671915 ULTJKHTZCNVNGJ-MMEPBXMFSA-N 486.568 4.106 0 40 JIAB CC1CCN(C(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(Cl)cc2)CC1 408919492 AAMKOXORGFNELP-UHFFFAOYSA-N 455.407 4.443 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2OC)cc1 409028641 OWZXTHKUBMIJOY-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB Cc1ccc(CN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)S(=O)(=O)c2ccccc2)cc1 409065789 UDZYEXHHEPZYPQ-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)c1 409138831 IPDINTCVBPHQGD-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409319349 DVKFIWWMDGULRW-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CCC[C@@]2(CCCCCOc3ccccc3C(=O)NC2)C1 643559474 JTNDEBNENUBOPJ-AREMUKBSSA-N 453.583 4.216 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@H]4CCCN(C(=O)c5ccccc5)C4)cc3C2=O)c1 1115942569 BGCZUQGSRMZYES-QFIPXVFZSA-N 481.552 4.139 0 40 JIAB O=C1N(Cc2cccc(F)c2)[C@@H](c2ccccc2)[C@H](O)C[C@]12CCCN(Cc1nccs1)C2 2037873513 SATXMNQIPUNNLK-CWDLOFLHSA-N 465.594 4.399 0 40 JIAB CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)c1 692107 YTXBVKGKHCHPSS-UHFFFAOYSA-N 465.575 4.354 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)cc2c1 892870 GJHZRTYMRKDVBU-DEOSSOPVSA-N 456.550 4.181 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1ccccc1 1376387 GZKVNWKBFAGJAS-MHZLTWQESA-N 495.539 4.124 0 40 JIAB COc1ccc(-n2c3c(cc(C(=O)Nc4ccccc4Br)c2=O)C(=O)CCC3)cc1 1423511 LBRQDICNOVVVRI-UHFFFAOYSA-N 467.319 4.380 0 40 JIAB O=C(OC[C@@H]1[C@@H](COC(=O)c2ccc(Cl)nc2)C1(Cl)Cl)c1ccc(Cl)nc1 1462501 KNVUQSHDCWNWFW-VXGBXAGGSA-N 450.105 4.217 0 40 JIAB C[C@@H]1CCc2c(sc3ncn(CC(=O)Nc4sc(-c5ccccc5)cc4C(N)=O)c(=O)c23)C1 1787509 WQZXVZFJIPJSLV-CYBMUJFWSA-N 478.599 4.049 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O 2333815 SHJNCTVUEVOQBN-FQEVSTJZSA-N 463.515 4.307 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)NCc1ccc(F)cc1 2719999 CNLBYVLKIITLLB-UHFFFAOYSA-N 461.971 4.082 0 40 JIAB CCOC(=O)[C@](NC(=O)c1ccccc1Cl)(Nc1ccc(OC)cc1OC)C(F)(F)F 3103425 WAXBSUOVTJSPRH-LJQANCHMSA-N 460.836 4.021 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCCCCC2)cc1 6405784 ACDCEECLDBTKFE-RUZDIDTESA-N 472.593 4.154 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccs3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12 8424461 WQUHMQWAWKHDAH-YSSBIZNGSA-N 490.606 4.022 0 40 JIAB CC[C@@H](Sc1nc2nccnc2c(=O)n1Cc1ccccc1Cl)C(=O)NC1CCCCC1 8588212 BBMAQTWUZSTJIM-GOSISDBHSA-N 472.014 4.208 0 40 JIAB C[C@@H](Nc1ccc(N2CCCC2=O)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8721065 KHVZUHUNAQMNDI-MRXNPFEDSA-N 476.499 4.108 0 40 JIAB CC(C)(C)OC(=O)N[C@H](CSCCCC(=O)N1CCCCCC1)C(=O)N1CCCCCC1 8781775 SMHJCLCNVDYYAO-HXUWFJFHSA-N 469.692 4.198 0 40 JIAB Cc1ccc(-c2csc3ncnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)cc1 8861552 MTDCPBCHYNGEPG-UHFFFAOYSA-N 478.599 4.336 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCc2ccccc2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994704 RZCMNTWLQSYGLF-UHFFFAOYSA-N 458.562 4.273 0 40 JIAB C[C@@H](Cc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1)c1ccccc1 9095567 MWOOVIIZLIBJMJ-LPHOPBHVSA-N 452.555 4.053 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCn2cnc3ccccc32)c1 9118995 ZKFDRWYXAFBHJU-UHFFFAOYSA-N 482.993 4.335 0 40 JIAB O=C(OCCOc1ccc(Br)cc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3 9128895 XTEGGHDJZAJDLA-UHFFFAOYSA-N 457.324 4.121 0 40 JIAB COc1cccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)c1 9288037 PGRASEVKWRLYDH-JOCHJYFZSA-N 465.456 4.340 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2ccc(I)cc2)n1C 9305544 ICKWWVLLGBMHGZ-UHFFFAOYSA-N 464.332 4.126 0 40 JIAB COc1cc([C@H]2CC(=O)N(CC(=O)Nc3cc(C)on3)c3ccccc3S2)cc(OC)c1OC 9414573 HPKNQIUEAWXHMZ-HXUWFJFHSA-N 483.546 4.218 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCCC(c2ccccc2)c2ccccc2)C1=O 9442833 POAZRIYZWAXKDP-NDEPHWFRSA-N 455.558 4.182 0 40 JIAB COc1ccc(-n2c(SCc3nc4ccccc4c(=O)[nH]3)nnc2[C@@H](C)N2CCCCC2)cc1 9468395 NJFAWRYOMVKXGK-QGZVFWFLSA-N 476.606 4.352 0 40 JIAB COCCCn1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc2c(=O)n3cccc(C)c3nc21 9487028 DHGQXYQNNNZQPH-UHFFFAOYSA-N 458.440 4.265 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)C1 9492896 CVDQABYWWIOEAV-HOTGVXAUSA-N 489.981 4.414 0 40 JIAB COc1cc(-c2nnc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)o2)cc(OC)c1OC 9548728 TYRHEWDCEJTVMY-UHFFFAOYSA-N 484.578 4.484 0 40 JIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9549065 VOMAYUSAQMFWMZ-LLVKDONJSA-N 473.649 4.034 0 40 JIAB Cc1cc(C(=O)OCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)c(C)o1 9583006 DMSOLQLICQMDBM-UHFFFAOYSA-N 461.518 4.142 0 40 JIAB C[C@H](OC(=O)c1cc(Br)c(Br)s1)C(=O)Nc1ccc2c(c1)OCO2 9630771 MRLAICQVIZWBAD-ZETCQYMHSA-N 477.130 4.186 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccccc1Sc1ccccc1 9664116 UFHWXOFSCBYBEO-UHFFFAOYSA-N 496.610 4.418 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)n1Cc1ccccc1)N(C)C 9790904 YAVBDGCRPSUJAF-IBGZPJMESA-N 452.580 4.085 0 40 JIAB COc1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1Cl 9828608 KWSXCEVSGGVSBM-UHFFFAOYSA-N 451.957 4.096 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3cc(=O)oc4cc(C)c(C)cc34)C2=O)cc1 9910425 HQVCQXXDUYHRPY-UHFFFAOYSA-N 498.535 4.423 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCN(c2cccc(Cl)c2)CC1 9949189 HKHAAYBDXANLJM-UHFFFAOYSA-N 453.955 4.312 0 40 JIAB COc1cc(C(=O)N[C@@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)cc(OC)c1OC 9963720 ZKKIGORCLSMVRC-LJQANCHMSA-N 479.371 4.176 0 40 JIAB C[C@@H]1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1S(=O)(=O)c1cc(Cl)ccc1Cl 10119357 KVGAMRYLLLNFEL-CQSZACIVSA-N 489.446 4.308 0 40 JIAB CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)(C)C)cc2)CC1=O 10462310 JQHCONGMQSVZBX-IBGZPJMESA-N 478.593 4.054 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 11666678 NMRMDEFPEGIYCU-VJBWXMMDSA-N 474.538 4.246 0 40 JIAB CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 12342355 QHBNTAHEXNPXJS-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2OCC(=O)N2CCCC2)c(OC)c1 12533022 DMFHPBMYQSKJEN-MHZLTWQESA-N 487.556 4.476 0 40 JIAB O=C(Nc1ccccc1N1CCCCCC1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 12556416 APXUVRXJQKIEGU-UHFFFAOYSA-N 487.530 4.379 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCc1ccc(F)cc1 12630468 HOUFYYSWOVXUBS-HMAPJEAMSA-N 484.549 4.462 0 40 JIAB CCOc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(Cl)c3Cl)n2N)cc1 12700447 CRIROXKKAYBWSW-NSHDSACASA-N 452.367 4.484 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 12717258 ABVDQNYDMZPBJH-UHFFFAOYSA-N 450.546 4.074 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(NC(=O)[C@H](NC(=O)Cc3ccccc3)C(C)C)c2)cc1C 12762818 MLFOCUJRUYHQSJ-AREMUKBSSA-N 493.629 4.426 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@@H](c2cccs2)N2CCOCC2)cc1 12767041 YRLGWHOOSXKWDH-DEOSSOPVSA-N 488.613 4.413 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1 12814713 NDXWVKLIYQMNBP-OAQYLSRUSA-N 481.597 4.301 0 40 JIAB C[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1 12873352 VLVOSHAJUUBBDT-MPBGBICISA-N 450.438 4.205 0 40 JIAB CSC[C@H](NC(=O)Cc1c(C)c2c(cc(C)c3c(-c4ccccc4)coc32)oc1=O)C(=O)O 12890880 FHOBMCNFETWEIY-SFHVURJKSA-N 465.527 4.298 0 40 JIAB biogenic Cc1ccc(Nc2nc(CN3CCN(S(=O)(=O)c4ccc(C)c(C)c4)CC3)cs2)cc1 13031258 RVEGZGRYLLOWKQ-UHFFFAOYSA-N 456.637 4.318 0 40 JIAB CC(=O)c1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)c1 13031421 UAPMYOJZHHLXKM-SANMLTNESA-N 487.560 4.164 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1cc(C)n(Cc2ccco2)c1C 13114806 RXRJWHVFWUTMJG-UHFFFAOYSA-N 469.611 4.235 0 40 JIAB Cc1ccc(CSc2nnc(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)s2)cc1 13164417 RBEBVPUUPSVTAJ-UHFFFAOYSA-N 474.633 4.176 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1 13499090 MLINFAAKWWNNAF-SQJMNOBHSA-N 490.608 4.151 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)[C@H](C(=O)NC2CCCC2)c2ccco2)no1 13505686 PVQVFAADTAYNOQ-VWLOTQADSA-N 478.549 4.124 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccc(F)cc2)o1 13506006 YBWSYSITRNJYAO-QHCPKHFHSA-N 483.565 4.352 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCO[C@H](c5ccccc5)C4)ccc3c2=O)cc1 13728228 OEKIPZPLZJRUDJ-SANMLTNESA-N 471.509 4.448 0 40 JIAB biogenic COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)CNC(=O)c1ccc(C)c(C)c1)c1ccccc1 14141596 BVQIKHKDKFQKCA-VWLOTQADSA-N 460.530 4.273 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)N3C[C@@H](C(=O)N4CCCCC4)Oc4ccccc43)cc12 14169201 KMAFLTAMOIXHGI-NRFANRHFSA-N 466.607 4.483 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)c1 14246465 UPYFERAESGXOTL-RUZDIDTESA-N 475.545 4.291 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1S(=O)(=O)N1CCCC1 15084349 GGETWSBHAOWVES-UHFFFAOYSA-N 462.877 4.404 0 40 JIAB CN(C)Cc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 15140348 OLRVJPBLISUTDY-UHFFFAOYSA-N 472.010 4.157 0 40 JIAB CCOC(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H](OC(=O)CC)c1ccccc1 15229163 HEFPRWFPCKTTSR-UIOOFZCWSA-N 493.581 4.162 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1cccnc1)c1nc2c(F)cccc2s1 15881797 VCTVQFCEFGFEPW-UHFFFAOYSA-N 496.589 4.462 0 40 JIAB CCc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)c1 16840014 YYTVRLGEYXOJBW-UHFFFAOYSA-N 458.518 4.392 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Cl)nc2O)c(C)c1 16840130 RGDUWWVEQGBHMD-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB CCOc1ccc(OCC)c(S(=O)(=O)Nc2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)c1 17307262 PMKARLRZSBEZLY-UHFFFAOYSA-N 471.583 4.193 0 40 JIAB O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 18068568 KKAYQVYWRUCTPF-QWRGUYRKSA-N 483.402 4.027 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 18117103 FDYSCGUNWJGPCR-ODAXIHTASA-N 473.891 4.241 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)cc2c1 19568197 MFJKMNBRHVEHAW-HHHXNRCGSA-N 494.574 4.467 0 40 JIAB COc1ccccc1CN(Cc1cccs1)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 19684214 RPFYFHCJNAGXBF-UHFFFAOYSA-N 460.577 4.115 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccccc1 19937960 FGKIZISFEOFOAU-LJQANCHMSA-N 498.601 4.175 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3OC)c(C)c2)cc1 20022515 UCFJLACSEICNIK-IBGZPJMESA-N 498.601 4.459 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)Oc2ccccc21 20049258 QQKZXXLNWMDOCZ-YSRWDZFWSA-N 466.603 4.320 0 40 JIAB CCCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 20308249 GKTICPDGPOOUFJ-RUZDIDTESA-N 476.573 4.158 0 40 JIAB O=C(CSCc1ccc(F)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3 20436002 MVLZJKDAIXELPW-UHFFFAOYSA-N 455.989 4.405 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c1C 20456196 NJTQKCDIVRZFAG-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 20459840 SRXMNSCGKSZRFI-UHFFFAOYSA-N 475.014 4.005 0 40 JIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)Nc1ccc(CN2CCOCC2)cc1 20588607 PAIPUBNVMZPEEV-UHFFFAOYSA-N 470.525 4.310 0 40 JIAB biogenic Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)N[C@H](C)c1ccco1 21579594 GNASSCGGXXEULY-JOCHJYFZSA-N 490.604 4.270 0 40 JIAB Cc1cccc(-c2nnn3c2nc(O)c2ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc23)c1 21867163 PRFOPVCDTBNWSN-UHFFFAOYSA-N 482.519 4.060 0 40 JIAB O=C(CCc1nnc(-c2ccccc2)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 21923208 MGVNCXBDYSAIDG-UHFFFAOYSA-N 465.863 4.085 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 22232199 KYNKIBAIVIWNKU-UHFFFAOYSA-N 474.966 4.332 0 40 JIAB CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(I)cc1 22257721 XJNNZMDSYGPROH-UHFFFAOYSA-N 477.302 4.077 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 22431623 LIYZOEPWSCEBDU-SFHVURJKSA-N 486.565 4.224 0 40 JIAB O=C(CN1CCN(CCOc2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 22800215 NHRWCFNBITWYPG-UHFFFAOYSA-N 493.007 4.227 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cccc(C(F)(F)F)c2)c2sc3nc(CC)nn3c2O)CC1 22853526 YAEVTHOGJMAZDJ-QGZVFWFLSA-N 482.528 4.442 0 40 JIAB O=C(CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)Nc1ccc(F)c(F)c1 23995955 DCRPVUACYGYOBN-UHFFFAOYSA-N 476.833 4.003 0 40 JIAB O=C(NCCSC1CCCCC1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 24608462 ZSMLNJDGPAHUFL-UHFFFAOYSA-N 459.077 4.064 0 40 JIAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1OC 26464721 DHOKDJZOSHMUSZ-RQZCQDPDSA-N 491.363 4.450 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1 32107051 MCFLRJAJLHCSMT-UHFFFAOYSA-N 486.977 4.265 0 40 JIAB CC(C)(C)c1ccccc1NC(=O)Cn1c(CN2CCOCC2)nc2sc3c(c2c1=O)CCCC3 32747295 XPJFQWOQQROCQA-UHFFFAOYSA-N 494.661 4.105 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 35883729 DJEIXMPUWMBXGD-KHOMTPLRSA-N 467.953 4.096 0 40 JIAB CCc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]n2)c1 38703941 UCXRNIMTFWUCGT-MRXNPFEDSA-N 468.579 4.018 0 40 JIAB Cc1oc2nc(SCc3cc(=O)n4ccccc4n3)nc(NC(=O)c3ccccc3)c2c1C 39553988 AEWJQWLWMYYZLW-UHFFFAOYSA-N 457.515 4.392 0 40 JIAB CCn1c(Cc2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Br)c1 39756052 NLBLXTOOLOIYGM-UHFFFAOYSA-N 491.411 4.399 0 40 JIAB O=C1NC2(CCCCC2)C(=O)N1CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 40061153 LATMBTKDEJLIKW-UHFFFAOYSA-N 473.042 4.398 0 40 JIAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3cccnc3)nc12)Nc1ccccc1C(F)(F)F 40484811 KWAUVXFYVWCLMK-UHFFFAOYSA-N 463.419 4.369 0 40 JIAB O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1 43150941 SFYAXIFVXBKRPK-QFIPXVFZSA-N 460.521 4.226 0 40 JIAB investigational CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)c2ccc(F)cc2)cc1 44885475 MEVHTGQUWGPODJ-KRWDZBQOSA-N 474.529 4.436 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c(C)c1 44885990 SSQOZAMWCKDLKW-NTKDMRAZSA-N 450.560 4.137 0 40 JIAB C[C@H](NC(=O)C(=O)N[C@H](C)c1ccc(Br)cc1)c1ccc(Br)cc1 59461449 ZKGFRXVICAGODI-TXEJJXNPSA-N 454.162 4.266 0 40 JIAB COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Br)cc2)cc1 59502176 KGYPYTADJZWRGL-UHFFFAOYSA-N 465.303 4.358 0 40 JIAB COC(=O)c1c(NC(=O)Cn2c(-c3ccc(F)cc3)csc2=O)sc2c1CC[C@H](C)C2 62580757 XTQYFOCHURXSER-LBPRGKRZSA-N 460.552 4.328 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccc(Cl)cc3)n(Cc3cccs3)c(=O)c21 64817560 MAARIWPKJZMSNA-UHFFFAOYSA-N 488.038 4.093 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1-c1ccccc1)N1CCCCC1 64987170 VEDBSFCOUVOCLY-UHFFFAOYSA-N 450.564 4.200 0 40 JIAB CSc1cccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)c1 67219513 IHYRLURBFTYLGU-UHFFFAOYSA-N 481.555 4.219 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)cc5C)c(=O)n4ccn3n2)cc1 67290706 WTONUCBALZUOLB-UHFFFAOYSA-N 484.560 4.245 0 40 JIAB COc1ccccc1C[C@H](C)N(Cc1ccccc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 84640802 ZWEMEDKVPUUQNO-MJAGHPIESA-N 481.662 4.381 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@H]3ON2c2ccccc2)ccc1O 100577941 CKZAHMJDNFJSRR-FSSWDIPSSA-N 484.430 4.471 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 101344636 OZSGSWFXERWLLT-RKGZYEPBSA-N 471.944 4.233 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102753471 JBORHJLCHNCQBK-XPWALMASSA-N 464.905 4.495 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C 108247363 MNZMOHFKOLSVPU-UHFFFAOYSA-N 482.368 4.230 0 40 JIAB COC(=O)c1cn(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c2ccccc12 222603492 JYLNENNQZXNOJZ-UHFFFAOYSA-N 474.966 4.335 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1 222985200 JJPGPKOCGWHRGA-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB CCOc1ccc(N(CCCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1 222989418 QHYBSHWYJRECCA-IBGZPJMESA-N 458.624 4.388 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 223045221 HLHNQVRGSATUTE-UHFFFAOYSA-N 471.391 4.225 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1OC 223748121 XDAXMYNXQSFWMB-PGMHBOJBSA-N 491.569 4.302 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)cc(C)c1 223917181 FAQGXANXZNYIPY-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)s1 224166077 OKQRZEDOCIFLMG-SNVBAGLBSA-N 483.468 4.386 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc1OC 225117774 QFSXDRBZXQCUQP-PGMHBOJBSA-N 450.560 4.204 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257253864 KAOKVIQCBRUKDZ-MDZDMXLPSA-N 483.008 4.290 0 40 JIAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)C(C)(C)NC(=O)Cc3ccccc3)n2)c1 257333969 YDXYBCVKIMIHQE-RUZDIDTESA-N 456.590 4.177 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCC2)S(=O)(=O)c1ccccc1 408624607 SYDHQARDJXIGGE-UHFFFAOYSA-N 498.626 4.420 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 408647437 JGKKNJZNDSOSQS-ROUUACIJSA-N 489.355 4.417 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)ccc1Br 408656741 IYEWCFGTLJQRBV-KDURUIRLSA-N 497.345 4.009 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1 408663505 PWIHKVSQNQRNTF-GOSISDBHSA-N 460.486 4.022 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@@H](C)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408673385 WRSNBRVXXSMHIN-HJMATGOFSA-N 486.568 4.272 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OC(C)C)c(=O)n2[C@H]1c1ccc(Cl)cc1 408927510 PTODUCCGQSISLT-CVGPFBNFSA-N 497.016 4.239 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)NCCc1ccccc1 408979922 DLGYHTCNHVZEPO-ZCVTWQBDSA-N 489.622 4.059 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)NC[C@H]1CCCO1 409129246 FOCWUAMSJOPHCN-BRTCBXNNSA-N 493.560 4.312 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 409357462 JAQCFYQZQOZMRM-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409364710 YFZFBBDWVJQKSJ-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2O)C1=O)N1CCc2ccccc2C1 409370134 LTVXSDNITQSXEC-IUXPMGMMSA-N 463.342 4.320 0 40 JIAB CC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(F)c(C)c2)C1 585282394 JDVNILWSKLWITK-DPZBCOQUSA-N 454.586 4.135 0 40 JIAB CC(=O)Nc1ccc(CCn2c(C(=O)NC(C)C)nnc2N2CCC3(CCC(F)(F)CC3)C2)cc1 1541007133 JKFKBBYJJGETAT-UHFFFAOYSA-N 488.583 4.023 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 667525 ICTMLQHFSSPXJU-UHFFFAOYSA-N 492.641 4.367 0 40 JIAB Cn1c(=O)c2c(nc(Oc3ccc(C(C)(C)C)cc3)n2Cc2ccccc2Cl)n(C)c1=O 669626 NMUWTZHPQKZTGA-UHFFFAOYSA-N 452.942 4.225 0 40 JIAB COc1cc(OC)cc(C(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 1378097 RTRSWAOBOYRWLL-UHFFFAOYSA-N 486.524 4.159 0 40 JIAB CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)c1 2211037 NPRMCTGAJJYRHJ-UHFFFAOYSA-N 479.537 4.484 0 40 JIAB Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1-c1ccc(C(F)(F)F)cc1 2418808 KRNAACJYQRRJSS-HNNXBMFYSA-N 455.440 4.084 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCc4ccccc43)nc3ccccc3c2=O)cc1OC 2632580 QQLOWKVVENYRLM-UHFFFAOYSA-N 473.554 4.084 0 40 JIAB Clc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cc3ccc(-n4cnnn4)cc3)s2)n1 2731613 LQRCWSHWVYYSPL-UHFFFAOYSA-N 484.376 4.400 0 40 JIAB CCOc1ccc(C(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CS(=O)(=O)C3)cc1OCC 3009016 ZSGFNIQRIJAXTG-UHFFFAOYSA-N 475.954 4.004 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)C2(c3ccc(F)cc3)CCCC2)c(=O)n(-c2ccccc2)n1C 3228301 HCIMHHRDDGPQRS-GOSISDBHSA-N 465.525 4.006 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cc(C)ccc2C)c(OC)c1 3343478 OMIOINWIXCFRLZ-UHFFFAOYSA-N 483.542 4.161 0 40 JIAB COC(=O)CC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1 3366237 IWPLOQRCDPDRSF-UHFFFAOYSA-N 450.541 4.339 0 40 JIAB Cc1nc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)c(Cl)cc1Cl 3411206 QWVVAYYZTISBCF-UHFFFAOYSA-N 486.764 4.477 0 40 JIAB CC(=O)c1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4ccccc4)c(=O)n2C3)cc1 4259106 ZARBWNSSYICMAA-AZUAARDMSA-N 485.544 4.346 0 40 JIAB biogenic,in-vitro CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)OCc1ccccc1 6135094 IKZFNIAMQFYRSM-XZOQPEGZSA-N 468.594 4.397 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccc(Br)c2)n2nc(CCCO)nc2N1 8437150 QLKXXJCDIHDWDS-NRFANRHFSA-N 482.382 4.202 0 40 JIAB CCOc1ccc(C(C)C)cc1S(=O)(=O)Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1 8609789 RZLDUJPMDQCJOS-UHFFFAOYSA-N 482.606 4.303 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)[C@@H]1CC(=O)N(Cc3ccco3)C1)oc1ccccc12 8670687 YNZOBJKJPFTATR-HZPDHXFCSA-N 476.485 4.107 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCC(C)CC3)nc3c([nH]c4ccccc43)c2=O)cc1 8673463 ADSYTMQXMJTCOC-UHFFFAOYSA-N 462.575 4.226 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1 8708378 GANRPUVCJCCTQD-UHFFFAOYSA-N 474.561 4.225 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(NC(=O)c3ccco3)ccc2OC)cc1 8831468 DXOOMEGFTSEGOW-KPKJPENVSA-N 451.504 4.076 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 8839834 NDJILFUCNQXNRF-QFIPXVFZSA-N 464.522 4.161 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)COc3cc4c(c5oc(=O)cc(C)c35)CCC(C)(C)O4)c2c1 8877674 DROTTZLJTPTEFC-UHFFFAOYSA-N 490.556 4.433 0 40 JIAB biogenic COc1ccc(N(Cc2cccs2)C(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 8918714 WMEIXRBDHNGNJV-UHFFFAOYSA-N 452.576 4.365 0 40 JIAB Cc1cc(C)n(CCCNC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)n1 9120387 PZKKMRQLALZSOV-UHFFFAOYSA-N 487.434 4.489 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(-c4ccc(Cl)cc4)nn3C)n2)cc1 9126335 NQMOFSIVSGXLOP-UHFFFAOYSA-N 454.943 4.265 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3CCCN3C(=O)c3cccs3)ccc2C)cc1 9157174 JDKLJUOKTRHBTE-HXUWFJFHSA-N 499.614 4.109 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 9262417 RNWQQUYHJPNURM-DNQXCXABSA-N 471.513 4.066 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(C)c3ccccc3)ccc1Cl)OCO2 9283344 OQLCAPWLNXKWOP-UHFFFAOYSA-N 486.933 4.349 0 40 JIAB Cc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9345994 FVKIUMNANHZUJM-LNRXMEIDSA-N 457.509 4.328 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)CSc2nc3ccccc3s2)sc(C)c1C 9464646 HXPXEVGCDLHVJP-UHFFFAOYSA-N 450.563 4.035 0 40 JIAB C[C@@H](Sc1nc(C2CC2)n(-c2ccccc2)n1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9478289 BYZDPBFNFIXYBV-QGZVFWFLSA-N 497.646 4.049 0 40 JIAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 9493168 JASRNEMKBXDNFU-UHFFFAOYSA-N 493.629 4.233 0 40 JIAB CC(C)c1ccc(OCc2nnc(S[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n2N)cc1 9589379 GWGCHDHZLHNMNP-VGOFRKELSA-N 465.623 4.369 0 40 JIAB CCn1c(SCc2cccc(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9642433 GFHKLELLAPMDAS-UHFFFAOYSA-N 452.001 4.023 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(CC)cc3)c(=O)c3ccccc32)cc1 9857334 GKAFWXSONKZGAD-UHFFFAOYSA-N 490.581 4.434 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2)c2ccccc12)[C@H]1CCS(=O)(=O)C1 9867240 AXVCTNBNNBTTBO-MJGOQNOKSA-N 469.632 4.203 0 40 JIAB COc1cc(NC(=O)C(C)C)c(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc1OC 9922601 INNQLPSHRCMIIU-UHFFFAOYSA-N 453.491 4.379 0 40 JIAB COCCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nc2sc3c(c2c1=O)CCCC3 9985257 KIEKASCGOMQQRU-UHFFFAOYSA-N 499.445 4.416 0 40 JIAB Cn1c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1 10252377 FCHVRIRIGMYFPT-UHFFFAOYSA-N 490.778 4.447 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)c3ccco3)s2)sc2c1CCCC2 12139837 YCNNFRSOJPLYAI-UHFFFAOYSA-N 492.604 4.231 0 40 JIAB CN(Cn1nc(-c2ccc(Cl)cc2Cl)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1 12536962 DUXPYZSXZUSETP-INIZCTEOSA-N 483.446 4.453 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)C(=O)c1ccc(Br)cc1 12634565 SNAYHTMKRRQOQM-HNNXBMFYSA-N 473.396 4.230 0 40 JIAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)CC1 12694472 NJZWYGYAQJFMOH-OYRHEFFESA-N 497.661 4.438 0 40 JIAB CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C1=O 12785211 SFPRLNXLHLLGJR-PIRDJBJRSA-N 458.002 4.218 0 40 JIAB C[C@@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1nc(-c2ccccc2)cs1 12791469 AXXLOAWZNIJKLR-QKFKETGDSA-N 465.556 4.309 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N(Cc1ccco1)CC(F)(F)F 12807231 MNOVARZNBMPBBO-UHFFFAOYSA-N 498.445 4.290 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O)c1ccc(Br)cc1 12946604 BBGOVHCKVSPQPE-IBGZPJMESA-N 451.386 4.178 0 40 JIAB O=C(NCC(=O)N1CCC(c2nc3ccccc3s2)CC1)c1ccccc1Br 12975730 XFAQBIGJHZKPJV-UHFFFAOYSA-N 458.381 4.195 0 40 JIAB CCSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12998543 MZBAVGRCNFLFRG-UHFFFAOYSA-N 459.420 4.252 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 13039675 IFHILIDNHFCJFU-SAPNQHFASA-N 498.645 4.245 0 40 JIAB Cc1ccccc1N1CCN(C(=O)CCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 13075208 GPDDNDCVJPGYEU-UHFFFAOYSA-N 469.651 4.060 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501848 CHJGPSKEEHEGKV-JOCHJYFZSA-N 498.605 4.235 0 40 JIAB CC[C@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714673 ZGUYYRXNDUNQKZ-HXUWFJFHSA-N 484.449 4.195 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 14185512 NNAFFALYTRCIBW-RMKNXTFCSA-N 472.408 4.425 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 14241677 QSPXOWOUHSMRHM-UHFFFAOYSA-N 457.960 4.239 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccccc3)CC2)C2CCCCC2)c(C)c1 14414242 AZCFSLJRDGSABC-UHFFFAOYSA-N 497.705 4.280 0 40 JIAB COc1cc(Cl)ccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC(F)F)c(OC)c1 15913776 NRVUEGJGFGNKIS-GOSISDBHSA-N 483.924 4.390 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cc(C)ccc4n3)[C@@H](c3ccc(C)cc3)C2)cc1 16689484 NYFGLFYCTJMVMD-HSZRJFAPSA-N 499.596 4.185 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc(-c3ccco3)nn12 16737167 KSFJLHAOIVQCKQ-MOSHPQCFSA-N 471.929 4.465 0 40 JIAB CCc1cc2c(=O)n(CCCOC)c(S[C@@H](C)C(=O)Nc3ccc(F)c(F)c3)nc2s1 17005380 NWVVXQOHBYUFLL-LBPRGKRZSA-N 467.563 4.454 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 17026588 SJQRFSRJOUXNPW-UHFFFAOYSA-N 478.617 4.007 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)ccc2C)c1 17303418 STAPVAWCECUGOL-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1-c1cccc(C)c1 19819311 FZVZXMNDQJNGQS-UHFFFAOYSA-N 474.513 4.482 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 19947073 DHWMEMAOBBVTHV-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 20020071 DGHSVLYPQLQTCI-XMMPIXPASA-N 450.560 4.368 0 40 JIAB COc1cccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 20489638 IHUHFPUHZKAMJN-UHFFFAOYSA-N 482.602 4.303 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c1 20528983 KVPJDFQGJHCYKH-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB Cc1noc(C)c1CN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1 20745929 AHRMLXUXSDNUKF-SANMLTNESA-N 474.561 4.295 0 40 JIAB Cc1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)ccc32)cc1 20766179 CXDMOQVRNRVCAW-UHFFFAOYSA-N 489.641 4.095 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NC5CCCCC5)nnnc4c23)CO1 20814560 YSWHNGJQHGXLKW-UHFFFAOYSA-N 454.600 4.067 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(Cc3cc(=O)oc4cc(Br)ccc34)C2=O)cc1 21720138 SUHHSUDIPRUUAV-HSZRJFAPSA-N 485.334 4.007 0 40 JIAB CCC[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3cc(OC)cc(OC)c3)N2C1=O 21936300 AHOVLKSRKYVJJL-XOBRGWDASA-N 466.563 4.223 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)c(C)c2)cc1 22268464 WKXUSTOWMLJADP-XMMPIXPASA-N 482.602 4.321 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)C(C)C 22321097 UZFYFDZDPXWJAA-DEOSSOPVSA-N 476.646 4.217 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(I)c(C)n1 22708967 HWYOVXDXBLLDQL-FPYGCLRLSA-N 473.108 4.418 0 40 JIAB O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)Nc1ccccc1-c1ccccc1 23039102 DKSBRMZRIUXTDD-UHFFFAOYSA-N 476.023 4.014 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(F)cc3)c12 23128233 BPUKGNBZMSDPEH-LJQANCHMSA-N 464.522 4.158 0 40 JIAB COc1ccc(-c2csc(C)n2)cc1CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 24177247 DUTOWKGCJMGQRO-UHFFFAOYSA-N 493.585 4.276 0 40 JIAB COc1cc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc(OC)c1OC 24334776 BIGONVIGYGNYHL-NRFANRHFSA-N 499.516 4.183 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccc(OC)cc3OC)cc2)c1C(F)(F)F 24646534 CXZNBYACGLJGJY-UHFFFAOYSA-N 463.412 4.337 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(C(=O)Cc4csc(-c5ccccn5)n4)CC3)n2)cc1 24874781 MTSZKQKSLZQGQA-GOSISDBHSA-N 474.590 4.011 0 40 JIAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)on2)cc1 25046776 INJRLLVWRBWNQQ-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1C 26404204 RXBRBPYBGAYLAY-NRFANRHFSA-N 466.998 4.269 0 40 JIAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)no3)ccc2O1 27793020 PVJDOAXNKNFPBC-INIZCTEOSA-N 467.547 4.092 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 28629274 DHKCIVLJAMCHOP-ZRELAVNMSA-N 484.980 4.324 0 40 JIAB COC(=O)c1cc(NC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c(F)cc1F 31029601 PGOWIYFYELOZRL-UHFFFAOYSA-N 470.394 4.261 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(Br)cc1F)N2c1ccccc1F 32640917 RJUUNVZABSEBHP-DOTOQJQBSA-N 473.364 4.002 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 32744495 UNLNJHVJSJEONV-LJQANCHMSA-N 463.528 4.017 0 40 JIAB C[C@H](NC(=O)/C=C/c1sc2ccccc2c1Cl)c1ccc(-n2cc(C(N)=O)nn2)cc1 32926644 SKNIMGYGCMYMDF-NHAQELONSA-N 451.939 4.125 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2cc(C)cc(C)c2)CC1 33170174 NGOWMRPXFOBBFW-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB FC(F)(F)c1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1 35424627 QQAAQGOBWPICPM-IBGZPJMESA-N 459.472 4.324 0 40 JIAB biogenic,in-vitro COc1cccc(-n2nc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)c3ccccc3c2=O)c1 38487618 NEPBLEWIWIIMOR-UHFFFAOYSA-N 486.484 4.137 0 40 JIAB COc1cc(OC)cc(-c2noc(-c3ccc4c(=O)n(CCCc5ccccc5)c(=O)[nH]c4c3)n2)c1 38652268 RJXKJJSQEUKNPO-UHFFFAOYSA-N 484.512 4.057 0 40 JIAB CCCCCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Br)cc3)no2)c1=O 38653082 VXHNRULODOBVNU-UHFFFAOYSA-N 469.339 4.214 0 40 JIAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)N[C@H](C)c1ccc(Cl)s1 40081534 HPESYRCZEUBQSK-IWNKFFNMSA-N 459.058 4.291 0 40 JIAB COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1 41107873 VKZMVTSKGPSCDX-UHFFFAOYSA-N 469.950 4.216 0 40 JIAB C[C@H](NC(=O)NCc1ccc(N2CCOCC2)nc1)c1ccc(NC(=O)Nc2ccccc2)cc1 48236442 JUZPIMFDGYVGPR-IBGZPJMESA-N 474.565 4.123 0 40 JIAB CCOc1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)cc1S(=O)(=O)N(CC)CC 48249834 CYQKYVHXOHHFAM-UHFFFAOYSA-N 476.986 4.207 0 40 JIAB CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 48310196 FCPKOBCYBQBGSP-UHFFFAOYSA-N 465.641 4.395 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3[nH]ncc3c2=O)cc1Cl 51316607 WGYDDAKMDAQNIM-UHFFFAOYSA-N 476.345 4.155 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3F)c(=O)c3sccc32)cc1 57490598 DMLHVSUIEHYWOE-UHFFFAOYSA-N 451.523 4.334 0 40 JIAB Cc1ccc(NC(=O)N[C@H](C)COCC(F)(F)F)cc1NC(=O)N[C@@H](C)COCC(F)(F)F 62569525 GMGJATGWIVIBMH-OLZOCXBDSA-N 488.429 4.173 0 40 JIAB O=C(c1cc(I)c(O)c(I)c1)c1c[nH]c2ccccc12 95931964 RTPAVBYYXYONLJ-UHFFFAOYSA-N 489.050 4.314 0 40 JIAB COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96115564 PMRKTMFGMLOKAE-GOSISDBHSA-N 472.449 4.158 0 40 JIAB biogenic O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CC4)c2c(ccc3c(=O)c(-c4ccc(O)cc4)coc23)O1 96221371 BBAYCZGQWIATQZ-FQEVSTJZSA-N 477.472 4.478 0 40 JIAB biogenic COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O 96335863 OBEIWJGZRRDGKQ-QGZVFWFLSA-N 460.479 4.186 0 40 JIAB COc1ccccc1OCCC(=O)NCCN1C(=O)S/C(=C/c2ccc(SC)cc2)C1=O 97986179 QINODYDLUAVNGV-HMMYKYKNSA-N 472.588 4.039 0 40 JIAB COC(=O)C[C@@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]1(C)C2=O 101001494 DNFJSIPZGYBGON-JZFAQJMOSA-N 468.546 4.364 0 40 JIAB O=c1ccn2c(n1)O[C@H]1C[C@H]2O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 103914648 MUDQONRXMZQBNP-BFLUCZKCSA-N 452.510 4.301 0 40 JIAB COC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Br)cc12 104771165 JLTLWUDBSQKUKZ-BXWFABGCSA-N 467.772 4.436 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1)S(C)(=O)=O 222779979 MQRTUHZZLWTHPG-UHFFFAOYSA-N 490.585 4.250 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CSCc1ccc(Br)cc1 222939890 VSNUBZVARYVRBM-OAHLLOKOSA-N 467.404 4.375 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 224896880 PPMACTXUVABFBT-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225376725 NMTRXOYQZDOCFI-HSZRJFAPSA-N 473.573 4.142 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)ccc1NS(C)(=O)=O 225415678 MOSYPPMCVWYUJH-MOPGFXCFSA-N 495.051 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3cccc4ccccc34)CC2)cc1 225483200 CAMYTMDYBBBINF-UHFFFAOYSA-N 450.604 4.298 0 40 JIAB Cc1ncncc1C(=O)N1CC[C@H](Oc2ccc(Cl)cc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257212345 CCZFRIBXWNLXAU-OFVILXPXSA-N 493.007 4.397 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)c1ccc(OCc2ccc(F)cc2)cc1 257222016 DRNOOWYVEABGKS-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB COc1cccc(N([C@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260917364 DBOAKXFQXRNVAJ-QZTJIDSGSA-N 462.612 4.168 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O 260947473 VVYISNAFOCLCOQ-SJORKVTESA-N 453.004 4.306 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccccc3Cl)ccc3ccccc23)C1=O 408549837 ZZBIOFZZYOVCNG-UDWIEESQSA-N 450.878 4.138 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1C 408559578 MPXPXAACPAGGJJ-UHFFFAOYSA-N 454.951 4.226 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1Cl 408593338 NHNVOQJEOIMKQN-UHFFFAOYSA-N 473.378 4.240 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)C(=O)[C@H]12 408660373 LBLUJTBLGWXICP-PNEUHGTJSA-N 499.350 4.491 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2)cc1C(=O)N1CCCCC1 408693324 OEZCLADTYYDYON-UHFFFAOYSA-N 483.055 4.186 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(Br)c1OC 409211760 KBQLFRBJPRGKDP-BTAWCLGRSA-N 472.357 4.234 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)N1CCc2ccccc2C1 409357964 SIMMRCTZNJKDHJ-MFOYZWKCSA-N 463.342 4.320 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc2nc([C@H]3CCCO3)[nH]c2c1 517889084 RGBUNKWJXIHCKW-QGZVFWFLSA-N 473.459 4.059 0 40 JIAB Cc1cc(C)nc(N2CCC3(CC[C@@H](CNC(=O)c4cccc(C(F)(F)F)c4)OC3)CC2)n1 585101291 VXVNIQYGACSDIR-FQEVSTJZSA-N 462.516 4.308 0 40 JIAB Cc1ccc(C(=O)Nc2nc3ccc(NC(=O)[C@H]4CC[C@@H](C(F)(F)F)NC4=O)cc3s2)s1 588111627 UGIXMGLXOCJCNU-ABAIWWIYSA-N 482.509 4.314 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2noc3c2CCCCC3)Cc2ccc(F)cc21 643558867 VUEBTCGJORQOJK-UHFFFAOYSA-N 470.589 4.192 0 40 JIAB CCc1nnsc1C(=O)N1CCC2(CCCCc3ccccc3OCCCC(=O)N(C)C2)CC1 643563562 CGGGVGNCVAWPMV-UHFFFAOYSA-N 484.666 4.367 0 40 JIAB COc1ccc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)cc1 643571110 XNJDSPVISGSURK-UHFFFAOYSA-N 481.637 4.152 0 40 JIAB CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc3c(c2)OCO3)NC(=O)c2ccc(OC)cc2)cc1 658026 KSMLEIFFHFTSKA-HMAPJEAMSA-N 488.496 4.010 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCC[C@H]3C)n2-c2ccccc2)n1 925105 DCPADIGWCBGURJ-GOSISDBHSA-N 468.652 4.460 0 40 JIAB COc1ccc([C@@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 931149 JQUCDRSMKIWELO-DEOSSOPVSA-N 472.570 4.247 0 40 JIAB COc1ccc(CCNC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1OC 1045058 UTEYBGBPPVQZQK-UHFFFAOYSA-N 459.955 4.168 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(Cc2cccs2)C(=O)Cn2nnc3ccccc32)cc1 1376330 IHVKTXBEBMRMLX-AREMUKBSSA-N 499.596 4.481 0 40 JIAB CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc([C@@H](C)CC)cc3)s2)c(=O)n(C)c1=O 2659397 HNDSLBXCXOFMOU-AWEZNQCLSA-N 466.607 4.285 0 40 JIAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(F)cc3c2=O)cc1 2688887 QPYWDPRCMVUUDQ-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB CCn1cc(-c2ccnc(SCC(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)n2)c(C)n1 2731262 CTKDXJAZINUFJC-UHFFFAOYSA-N 485.976 4.437 0 40 JIAB O=C1OC(c2ccccc2Br)=N/C1=C/c1ccc(I)cc1 2771614 IKNIFRGXXOICBB-NTEUORMPSA-N 454.061 4.398 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c(C)n1Cc1cccs1 3285148 KFPKTBMCKCSNFJ-QFIPXVFZSA-N 460.559 4.042 0 40 JIAB CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)s1 3367108 FWGKDIWFPSWMMO-UHFFFAOYSA-N 469.013 4.381 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C)c1C 4400499 HCXYWPRKNSIGSU-UHFFFAOYSA-N 464.544 4.407 0 40 JIAB COc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)C4CCCCC4)c(=O)n2C3)cc1 6137773 ABRNFPCPESDFMT-PKOBYXMFSA-N 464.566 4.027 0 40 JIAB biogenic,in-vitro O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1oc2ccccc2c(=O)c1-c1ccccc1 6150975 YKNGNHAGHYPWJO-UHFFFAOYSA-N 457.505 4.360 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1F)c1cccc(Cl)c1 8810281 OPQNDVXUKHKQKT-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1ccc(-c2nnc(S[C@H]3CCCCN(C(=O)c4ccc(Cl)cc4)C3=O)n2C)cc1 8896952 YRMVLMTUROTXPR-IBGZPJMESA-N 470.982 4.458 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1 8897870 QIBBPWJJXWKFGP-UHFFFAOYSA-N 498.992 4.031 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(COc3ccc(C(C)(C)C)cc3)n2N)c1 8923933 ORRVBHIAQHQUKI-INIZCTEOSA-N 467.595 4.190 0 40 JIAB CCOC(=O)[C@@](O)(c1ccc(N[S@@](=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)C(F)(F)F 9327781 XDPHEJJSBATEGZ-SWFAGXFZSA-N 459.530 4.352 0 40 JIAB CCCCn1nc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c2ccccc2c1=O 9335977 ZFUSNIQIETWRGG-UHFFFAOYSA-N 496.633 4.322 0 40 JIAB Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 9514050 ATVMIUGYYXTXLY-UNMCSNQZSA-N 482.506 4.316 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc2c(c1)OCCCO2 9583774 FQPMOYIWPNZVNV-UHFFFAOYSA-N 476.620 4.062 0 40 JIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3cccc(Br)c3)cs2)cc1OC 9659174 XZLHTCUPIXMKAV-UHFFFAOYSA-N 476.352 4.356 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccc2c(c1)OCCO2 9668577 OWJITLSFORQZPR-UHFFFAOYSA-N 451.335 4.291 0 40 JIAB CCCCn1c(S[C@@H](C)c2nnc(-c3cccs3)o2)nc2cc(S(N)(=O)=O)ccc21 9669355 SYWVXCBAUMJKOZ-LBPRGKRZSA-N 463.610 4.449 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9798470 RZINPZKPCQVHJD-UHFFFAOYSA-N 485.547 4.108 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N(C)Cc2ccc(Cl)cc2)n1-c1ccc(F)cc1)N(C)C 9847526 ZPURXSQYGYCOIQ-HNNXBMFYSA-N 461.994 4.433 0 40 JIAB Cc1sc2nc([C@@H](C)OC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)[nH]c(=O)c2c1C 9884329 GXXLKAHNYMFBPU-CQSZACIVSA-N 472.526 4.219 0 40 JIAB CCCCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119466 JEIPXFYXLFINGG-UHFFFAOYSA-N 451.386 4.121 0 40 JIAB CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)OCCC)cc3)cc2)CC1=O 10461931 OKYQILDPGYUJPT-HXUWFJFHSA-N 465.550 4.093 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3cccc(C(F)(F)F)c3)n2)on1 11680282 HHIKFUDZHXFXMX-UHFFFAOYSA-N 471.395 4.045 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 11866816 LRBDFTCHXNSVFG-YLEKAMJDSA-N 465.546 4.383 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccc2c(c1)OCO2)C(=O)C(F)(F)F 12490718 KIFFRAHQNSYOKT-IBGZPJMESA-N 452.429 4.089 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1C 12584437 YMAPYESPBHWPCO-GJZGRUSLSA-N 464.609 4.152 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 12690495 BDMJDWVNMXGKAS-KRWDZBQOSA-N 480.567 4.082 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCNC(=O)c2ccccc2)cc1OC 12739072 BEXWGGVDKNGQRN-JQIJEIRASA-N 496.567 4.116 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)c2ccccc2C(=O)c2ccccc2)cc1 12798430 VQGYPUMVEJAOIC-IBGZPJMESA-N 464.587 4.439 0 40 JIAB CSc1nc2nc(C)c(CC(=O)Nc3ccc(Br)cc3Br)c(C)n2n1 12895749 AGXDUJJZKRQXEY-UHFFFAOYSA-N 485.205 4.169 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3ccc(OC)c(Cl)c3)C2=O)cc1 13016092 NGTGOSGXVSRDAD-UHFFFAOYSA-N 494.931 4.044 0 40 JIAB COc1cc(C(=O)O[C@H](C)C(=O)c2ccccc2)ccc1OCC(=O)Nc1ccc(F)cc1 13074543 VUDQUKUBIRAUPE-MRXNPFEDSA-N 451.450 4.280 0 40 JIAB O=C(c1cccs1)N1CCC[C@H](c2nc(O)c3nnn(Cc4c(Cl)cccc4Cl)c3n2)C1 13083643 KISPLPIVSTWMGN-LBPRGKRZSA-N 489.388 4.363 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 13085649 GTHUVNOCCOEEAN-HDICACEKSA-N 482.654 4.015 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C/c4ccccc4)CCC[C@H]3[C@@H]2c2ccccc2)C1=O 13095792 QBEWJNRUHOQDPH-NFIVGVFPSA-N 498.583 4.256 0 40 JIAB Cc1ccc(/C=C/C(=O)N(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1 13150016 DURUQICWLMZAIP-CCEZHUSRSA-N 474.561 4.005 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCCC1 13494600 HLPICABRBRCOJO-FQEVSTJZSA-N 466.586 4.284 0 40 JIAB O=C1C[C@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cccc(C(F)(F)F)c1 13576750 UXUWMXLMLGCRII-IBGZPJMESA-N 493.576 4.173 0 40 JIAB Cc1ccc(CCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 13670788 GHFDNDKYTOEJCN-UHFFFAOYSA-N 454.567 4.387 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1 13671951 JLOHTNWPGDPBNW-UHFFFAOYSA-N 464.031 4.017 0 40 JIAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13675109 GNOICKNCBZZNON-UHFFFAOYSA-N 484.449 4.181 0 40 JIAB CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1)S(C)(=O)=O 13679317 XSXXKOMXXARTNV-SFHVURJKSA-N 465.575 4.216 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(OCc3cscn3)c2)c1C 13985084 WHODUMYOHNDNQF-HNNXBMFYSA-N 456.520 4.272 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN[C@@H](C)c1ccc2c(c1)CCCC2 14125606 XSNCXOPXDQVIGR-INIZCTEOSA-N 458.400 4.042 0 40 JIAB O=C(NCc1ccc(-c2nc3ccccc3s2)o1)c1ccc(N2CCCS2(=O)=O)cc1 14140570 ACDLXBRZWKZPIX-UHFFFAOYSA-N 453.545 4.026 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(F)c2)sc2c1CC(C)(C)NC2(C)C 14164569 LDACKCRBADXIPK-UHFFFAOYSA-N 462.543 4.019 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2 14271595 AKZXHNQEARDDMC-CYBMUJFWSA-N 459.637 4.442 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccccc1I 15418072 BIHALSCXQDZYJZ-UHFFFAOYSA-N 455.252 4.211 0 40 JIAB CCCCCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)cc1 15832122 DXJFJJQWOSZIHI-KRWDZBQOSA-N 484.412 4.441 0 40 JIAB CC(C)CNS(=O)(=O)c1cccc2c(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cccc12 16575294 OMRWJJOHFJKWSO-SFHVURJKSA-N 483.590 4.028 0 40 JIAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(I)cc2)cc1 16637201 VQZXQYYRQDBJEY-UHFFFAOYSA-N 467.332 4.157 0 40 JIAB COc1ccc(CCn2c(=O)c3ncccc3n(Cc3ccc(Cl)cc3Cl)c2=O)cc1OC 16959906 KXKVGLFNJWMHAA-UHFFFAOYSA-N 486.355 4.173 0 40 JIAB Cc1cccc(CSCCNC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 19856901 TUNWQDUILAEYPT-UHFFFAOYSA-N 454.617 4.483 0 40 JIAB O=C(COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)Nc1ccc(Cl)c(Cl)c1 19935307 JMEPOQIGWRTPID-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cc(C)cc2C)cc1OC 20005667 TYOIPLZAWHHEBD-QFIPXVFZSA-N 482.602 4.157 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 20020142 SMONUPMNLWNIGW-IBGZPJMESA-N 468.575 4.369 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(C)cc2)cc1 20239511 JPJREHOXVHPIKQ-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2)NCCCc1ccccc1 20562006 BPSFPQZXGNNTCD-UHFFFAOYSA-N 493.610 4.076 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccccc2C)CC1 21577399 CPFLAXHDPGQVDD-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 21785987 IKCNADGVSZMVEE-OAQYLSRUSA-N 468.575 4.268 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 22276909 ORKGQQXKAGDVFF-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C(=S)N2NC(=O)c2ccccc2)cc1 22744502 MSYXTEXEBJVFHV-QHCPKHFHSA-N 486.597 4.486 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c1 22876616 WZDKDEZCXJAMRA-QFIPXVFZSA-N 456.589 4.213 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22919370 FWLHZMCLDVOKTC-NRFANRHFSA-N 471.045 4.354 0 40 JIAB Cc1cccc(-c2nnc([C@H](C)N3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)o2)c1 22933005 XONULUCDBQPMLU-KRWDZBQOSA-N 473.499 4.381 0 40 JIAB O=C(c1ccc2ncsc2c1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997733 NEFASLGZNHWRCO-UHFFFAOYSA-N 456.568 4.414 0 40 JIAB COc1cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc(Cl)c1OC 23194670 IHSIRURJFXOZTI-UHFFFAOYSA-N 452.941 4.472 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613394 PRTHNDDOIQJVFK-QGZVFWFLSA-N 467.006 4.158 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2cccc(C)c2)cn1C 24984465 VGWSYQLEXMOFOU-UHFFFAOYSA-N 496.976 4.203 0 40 JIAB COc1cc(CNC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc(OC)c1OC 25043753 INNVKOCLRCUENZ-UHFFFAOYSA-N 451.454 4.293 0 40 JIAB O=C(CSCc1cccc(C(=O)O)c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 32885596 HMWOQAZKRUSAKJ-UHFFFAOYSA-N 483.011 4.085 0 40 JIAB Cc1cnc2c(S(=O)(=O)Oc3ccc(N(C)S(=O)(=O)c4cccs4)cc3)cccc2c1 32905381 BULLOBCSDRLAJC-UHFFFAOYSA-N 474.585 4.198 0 40 JIAB Cc1ccc(NC(=O)c2ccc(C(N)=S)cc2)cc1S(=O)(=O)Nc1ccccc1Cl 32933242 USFXCBUMQCMMOT-UHFFFAOYSA-N 459.980 4.336 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33613413 UWSJZCQRCMTFML-OAQYLSRUSA-N 485.585 4.304 0 40 JIAB Cc1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)c2c(-c3ccc4c(c3)OCO4)noc2n1 36612948 TVQPXPPCRWPKHM-UHFFFAOYSA-N 474.492 4.024 0 40 JIAB O=C(COc1cccc2cccnc12)Nn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O 40397343 SOFOZHPSOXBFPH-UHFFFAOYSA-N 496.914 4.062 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(C)cc4)nc23)c1 40484914 RXFKEMKAYGYLNG-UHFFFAOYSA-N 468.513 4.281 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)[C@H](CC)c3nnnn3CCOC)cc2c1 57640662 VBBDABMSEDKIAL-RUZDIDTESA-N 474.609 4.185 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2nc(CC(=O)OC)cs2)cc(Br)c1OCC 62715263 RRFQCWULOWFYPU-VOTSOKGWSA-N 469.357 4.070 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H]3CCCN3[C@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 64165489 DJEIXMPUWMBXGD-BSWQBHCVSA-N 467.953 4.096 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1-c1ccccc1)NCc1ccco1 64987317 OBHJJSHYXJBVCJ-UHFFFAOYSA-N 462.531 4.097 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1cc(F)cc(F)c1)Nc1ccc2c(c1)OCO2 67217682 KCXCWZJKDJKNQC-UHFFFAOYSA-N 473.482 4.185 0 40 JIAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)NCc1cccc(C(F)(F)F)c1 67261120 FOIYGYSWOMFAKA-UHFFFAOYSA-N 458.415 4.027 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@@H](O)[C@H]23)CC1 70681018 AQMMEIYJVYEMNA-JQLHIBMVSA-N 459.030 4.055 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)[C@@H](C)C1 71164228 SABMLPUCQMUYOZ-IRXDYDNUSA-N 482.556 4.030 0 40 JIAB COc1ccc(C2=NO[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)c(OC)c1 100204716 CNWBHVZCBOHMBJ-OVPXURTQSA-N 468.509 4.032 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)N1[C@H](C)CCC[C@H]1C 102226306 GVUINHCMGGGEIE-OAGGEKHMSA-N 480.533 4.100 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@H]1Sc2[nH]c(=O)sc2[C@H](c2ccco2)[C@H]31 102710570 QBMOWYYXFKRTOK-DKPZQSMXSA-N 484.986 4.361 0 40 JIAB Cc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102767929 FVKIUMNANHZUJM-CMOCDZPBSA-N 457.509 4.328 0 40 JIAB CC(C)(C)NC(=O)NC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 103140571 FJZMGTAJIBLRGT-PEZBUJJGSA-N 461.518 4.486 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113936039 PRIBRWRDCLWANR-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 222541922 ALMFUHQCYWFKDR-GOEBONIOSA-N 453.391 4.372 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3c4ccccc4C[C@@H]3C)C2)cc1Cl 222603743 WZSMKGHMKMCDHE-FUHWJXTLSA-N 462.999 4.117 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(C(F)(F)F)c1 222862547 JBHLCCFDVBSMJO-UHFFFAOYSA-N 490.916 4.282 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(OC)cc1 222987663 JNOJBWZPUCOQFT-MRXNPFEDSA-N 479.440 4.244 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 223126667 XKWIPXZKGGXXDJ-RUZDIDTESA-N 472.585 4.167 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 223449825 CDJDGWGKYUBOBJ-DEOSSOPVSA-N 476.548 4.263 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223697784 JLUSMHMOVXNTQZ-SFTDATJTSA-N 485.407 4.170 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)ccc1C 223766354 AFLNJXXMHRBXFR-SANMLTNESA-N 474.601 4.467 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1C 223975426 BOUMJMJZCZDGSC-GOSISDBHSA-N 461.400 4.388 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)c(C)c1 224255347 XQSZHXBMACAMRT-NRFANRHFSA-N 461.400 4.388 0 40 JIAB O=C(Nc1ccc2c3c(cccc13)CC2)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 224357041 TVJLVXRKWSWMLC-UHFFFAOYSA-N 452.551 4.258 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(OC)cc1 224477911 PMEFZVWHMQYDBH-HXUWFJFHSA-N 453.366 4.324 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1ccc(C)c(C)c1 224623329 OOZYPSUQKBTKRJ-UHFFFAOYSA-N 454.548 4.181 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1 224697771 IYWYJJSYOFLRSV-UHFFFAOYSA-N 496.629 4.423 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 225165345 HCMNJVMJJMFXSD-GOSISDBHSA-N 458.986 4.377 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)Cn2ccc(=O)c3ccc(Br)cc32)cc1 225742337 LPTONJDUMDTVIE-UHFFFAOYSA-N 457.324 4.360 0 40 JIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)NC(C)C)cc3C)c2)cs1 226054590 MMGFLORMLKGDTH-UHFFFAOYSA-N 459.593 4.131 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCOc3ccccc32)S(=O)(=O)c2cc(C)ccc2OC)cc1 226059625 JTKZFYMMQSYOSN-UHFFFAOYSA-N 496.585 4.023 0 40 JIAB CC(C)NC(=O)c1sc2ncccc2c1[C@H]1CN(C(=O)c2cn(C)c3ccccc23)CCO1 257228020 FRZFOELBMSNUJC-HXUWFJFHSA-N 462.575 4.140 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 408629777 HSJHMAYNGAPOOL-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3C)C(=O)[C@@H]2C1 408650743 BMQKNSPHLATKRC-AKIFATBCSA-N 486.568 4.416 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5C)C4)c3)C(=O)[C@@H]2C1 408660997 MCXYSEYMCVFELA-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408662151 NBRBAIJJWLWRCF-BMHXQBNDSA-N 485.323 4.100 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cc(Cl)ccc1Cl 408670756 XDCHNKISIVFPIZ-MFRYECHYSA-N 487.339 4.324 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409146871 LQDOMFBVXBZOJS-NRFANRHFSA-N 495.605 4.163 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc1Br 409164447 IPTKOJZAGRRLDH-LICLKQGHSA-N 461.337 4.441 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 409348140 RRKIAZIGXDYJPQ-UHFFFAOYSA-N 459.575 4.420 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1 409365286 XUGFINZYMGZCQX-JLHYYAGUSA-N 469.998 4.091 0 40 JIAB C[C@@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@H]4CCOc5c(Cl)cccc54)CC3)cc2NC1=O 589766546 VLHRCJQVYNFPJT-LIRRHRJNSA-N 483.952 4.188 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cc1F 643561648 YHPHALNINYUJMS-MHZLTWQESA-N 468.569 4.321 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2ccc(Nc3ccnc(N4CCCC4)n3)cc2)c(C)c1 1857540572 IIPYRKNROAWEPK-UHFFFAOYSA-N 495.605 4.026 0 40 JIAB C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)N1CCC[C@H](C(=O)O)C1 1857792222 PFEKWBKJUBCXDT-KGLIPLIRSA-N 473.884 4.343 0 40 JIAB Cc1cc(C)[nH]c(=NCCCC(=O)N2CCC3(CC2)CO[C@@H]2c4ccccc4OC(C)(C)[C@H]2C3)n1 2037843724 GADWPNOILNZXRT-WIOPSUGQSA-N 478.637 4.265 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 624856 IATGMKGLKPTXAP-UHFFFAOYSA-N 491.016 4.480 0 40 JIAB O=C(Oc1ccc(Br)cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 832289 ZERLZDZYMGOSBH-UHFFFAOYSA-N 458.761 4.496 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 880662 JRYSHYHYXASINP-UHFFFAOYSA-N 452.624 4.304 0 40 JIAB CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 881675 NCADHXDAAMJGGZ-UHFFFAOYSA-N 491.573 4.136 0 40 JIAB Cc1sc2nc(SCC(=O)NCc3ccco3)n(CCc3ccccc3)c(=O)c2c1C 924696 VGPBMWWSQZRDQR-UHFFFAOYSA-N 453.589 4.319 0 40 JIAB aggregator Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)o1 1339173 TZIGVUMRUWZRHW-VWLOTQADSA-N 487.491 4.156 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc12 1371638 ZZIVOKLBCCBTAI-UHFFFAOYSA-N 468.985 4.165 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccccc3F)CC(=O)N21 2111733 UZURJEIYGBSRGW-RBJSKKJNSA-N 483.543 4.243 0 40 JIAB biogenic CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2384445 NZMNHNRRSYXINX-QFIPXVFZSA-N 469.559 4.033 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2cccc3ccccc23)nc2ccccc21 3296904 XLUZAIHFAFRRMU-UHFFFAOYSA-N 457.530 4.464 0 40 JIAB COc1ccc(/C=C2/N=C(SCC(=O)N3CCCC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 3501842 GMVAZKZHCQGPDC-XSFVSMFZSA-N 487.528 4.396 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3600721 BLHAMPQJGOBXFJ-MHZLTWQESA-N 487.943 4.293 0 40 JIAB O=C(CCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 4092669 YOMXELLBZGOMRO-AREMUKBSSA-N 471.561 4.029 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2-c2ccccc2)s1 6135549 GPNXQDQZYVIMTQ-UHFFFAOYSA-N 465.608 4.333 0 40 JIAB CCOc1ccc(CN([C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)cc1 6600872 WIBJPKNQCDXNPE-MHECFPHRSA-N 469.611 4.139 0 40 JIAB Cc1ccc(NC(=O)CS[C@H](C)c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCC1 8746450 BKPJIIPMXJTCEA-QGZVFWFLSA-N 472.636 4.479 0 40 JIAB O=c1[nH]c2ccccc2nc1-c1cc(Br)ccc1NS(=O)(=O)c1ccccc1 9260564 HGPLSRHRTZKEPH-UHFFFAOYSA-N 456.321 4.153 0 40 JIAB CCOC(=O)[C@@](O)(c1ccc(N[S@](=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)C(F)(F)F 9327783 XDPHEJJSBATEGZ-RJAPBIRCSA-N 459.530 4.352 0 40 JIAB CC(C)(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCCCC(N)=O)cc1 9449379 QAXGDFTYICJBKJ-UHFFFAOYSA-N 480.634 4.471 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)n1N 9450062 ITJUHZZXGZNTGT-UHFFFAOYSA-N 474.377 4.395 0 40 JIAB Cn1c(=O)c2ccccc2n2c(COC(=O)CC3(Cc4nc5ccccc5s4)CCCC3)nnc12 9469831 VMKOBQOOPWSICI-UHFFFAOYSA-N 487.585 4.427 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)s2)cc1 9515686 DSCWJFSAIGELPQ-CQSZACIVSA-N 469.592 4.015 0 40 JIAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9535028 XTOWRYNWUPWUEA-UHFFFAOYSA-N 497.038 4.407 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c1 9579200 QNYTWFRGZIHXLW-MRXNPFEDSA-N 487.603 4.324 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccncc2)n1CC 9593249 XANXKGHLMLTCJP-UHFFFAOYSA-N 469.596 4.002 0 40 JIAB COc1cc(C(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)ccc1OCC(=O)N1CCOCC1 9647658 XFAPROXNXXQGNV-UHFFFAOYSA-N 498.963 4.118 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)NCCCn1ccc2ccccc21 9715627 PARNJTXIJHBDDG-UHFFFAOYSA-N 465.550 4.330 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)cc1OC 9789816 RAWQJISIZWNJQF-QHCPKHFHSA-N 475.588 4.119 0 40 JIAB COc1cc(C(=O)OCCOc2ccccc2F)ccc1OCC(=O)Nc1ccc(F)cc1 9955259 KGSIRUVQNHEUJH-UHFFFAOYSA-N 457.429 4.227 0 40 JIAB COc1cccc(CNc2nc3c(S(=O)(=O)c4ccc(Cl)cc4)nnn3c3ccsc23)c1 9971178 ADOMPOZIPZTXEM-UHFFFAOYSA-N 485.978 4.446 0 40 JIAB COCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1c(C)cc(C)cc1C 9971772 BLBFKSUCPQZHIQ-XMMPIXPASA-N 474.561 4.282 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cc1 10075275 AFGPIDDDSQVNNV-UHFFFAOYSA-N 456.486 4.073 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 11344729 UYLFSXBRJPBXIC-INIZCTEOSA-N 498.505 4.104 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 11617395 QNKCHSILEDRVKK-UHFFFAOYSA-N 474.652 4.289 0 40 JIAB CCCn1c(CCC(=O)N(C)C2CCC(C)CC2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 12525453 AINHLBLPWRGRKC-UHFFFAOYSA-N 476.687 4.447 0 40 JIAB CCCN(Cc1ccccc1)C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12536075 KKCMOHINIVPBGQ-UHFFFAOYSA-N 466.559 4.311 0 40 JIAB C[C@@H](NC(=O)Cc1csc2nc(-c3ccc(F)cc3)cn12)c1ccc(S(C)(=O)=O)cc1 12576916 LBYLSBLDOCBEEP-CQSZACIVSA-N 457.552 4.025 0 40 JIAB CCOc1ccc(C(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 12596061 OTLYWVSQWSBXGH-UHFFFAOYSA-N 470.554 4.466 0 40 JIAB O=C1CCCN1c1ccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1 12598639 OFWDXVUMNLJONZ-UHFFFAOYSA-N 470.572 4.042 0 40 JIAB C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 12634851 BMVAFMLCFVNQFU-JTQLQIEISA-N 467.922 4.123 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc(OCC)c1OCC 12648539 MPGGYIIHAVVBQB-UHFFFAOYSA-N 453.438 4.280 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cc3c(cc2C(C)=O)OCO3)[C@@H]1c1ccc(OC)cc1 12676031 OTEYAIXNXYIJAU-CLOONOSVSA-N 466.534 4.345 0 40 JIAB C[C@H](NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)c1ccc(F)cc1 12905260 WTNOTFZSPJTEEX-JKSUJKDBSA-N 453.489 4.452 0 40 JIAB Cc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccncc1 13031215 MBMCXUWGWWCBNR-SANMLTNESA-N 470.577 4.072 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2nnc(Cc3cccs3)n2C2CC2)c(=O)n(-c2ccccc2)n1C 13127990 GUIFEBPHQNFMNE-INIZCTEOSA-N 494.646 4.182 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1 13580697 HTIZQNVBODUPGI-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB Cc1cc2oc(=O)c(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2c2occ(C(C)(C)C)c12 13593271 QZWXVRWXFNCWDP-UHFFFAOYSA-N 482.558 4.282 0 40 JIAB CCCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 14246640 XMEVWHZICSOXEK-INIZCTEOSA-N 475.661 4.266 0 40 JIAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1OC 15846557 KBOFTJKVPHBHQE-UHFFFAOYSA-N 494.613 4.160 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16011842 YPJRDMQHTFIOQP-DDOIHHOZSA-N 490.774 4.386 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(Br)c3)co2)s1 16047777 ZFVYIATVOZIAQY-UHFFFAOYSA-N 496.364 4.114 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 17200651 DHLNBSLLVHQNSO-UHFFFAOYSA-N 453.520 4.439 0 40 JIAB Cc1nn2c(nnc3c(=O)n(-c4cccc(OC(F)(F)F)c4)ccc32)c1-c1ccc(F)cc1 19962680 FPYNEFZZSKHSTP-UHFFFAOYSA-N 455.371 4.442 0 40 JIAB O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20461061 ATNOJONBLBWLKC-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 20491740 JONBTJGGBWMMRC-UHFFFAOYSA-N 482.577 4.260 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)C(C)(C)C)CC2)c(Cl)c1 20528652 ALMFIQXUHWAPKW-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB COc1ccc(CNC(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)cc1 20720874 ZTLJTDYNTGNQBS-UHFFFAOYSA-N 455.514 4.399 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1ccc(SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 21797685 LOVAWXNTFYTNFS-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)cc1 22108358 ZFIQROPDQQGQNG-UHFFFAOYSA-N 463.563 4.371 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 22517278 NZIMGQPDNGTBCZ-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@@H](C)c1ccc(F)cc1 22537264 KTDBGJAUXYCKLP-SFHVURJKSA-N 468.550 4.142 0 40 JIAB CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1OC 22627213 WDGRCHUWQGTIJV-QFIPXVFZSA-N 497.596 4.263 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1OCc1c(C)noc1C 23907727 RAMAWLYNSSGOPN-PKNBQFBNSA-N 479.552 4.376 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccncc1 27211978 PHIFZJYDCJXOMY-UHFFFAOYSA-N 472.618 4.373 0 40 JIAB O=C1N[C@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)C(F)(F)F)[C@@](O)(c2ccc(F)cc2)N1 27754440 BGTDTPVDGYXASI-CPUCHLNUSA-N 451.203 4.079 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCCO2 32604167 BLDNZKBFKGDXLH-UHFFFAOYSA-N 474.970 4.423 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 32719037 LBNSJZZHIHLGKT-SFHVURJKSA-N 455.511 4.493 0 40 JIAB C[C@@H](c1nnc(-c2cccs2)o1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 35361533 GIWNHHGIEREDQZ-INIZCTEOSA-N 454.577 4.019 0 40 JIAB CCN(CCCNC(=O)CCc1nnc2n(CC(C)C)c(=O)c3sccc3n12)c1cccc(C)c1 35528558 OSGSQGAYRIYHAR-UHFFFAOYSA-N 494.665 4.036 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c3c(C)noc3n2)cc1 36613739 QOJAKNXOOXTJGB-DEOSSOPVSA-N 472.545 4.010 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cc(OC)c(Cl)cc2OC)cc1Cl 39986571 OGJAHZMFDCIOAY-UHFFFAOYSA-N 491.393 4.059 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 40148896 CRFZKUIENSINMN-CYBMUJFWSA-N 456.262 4.354 0 40 JIAB O=C(C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O)OCc1cn(-c2ccccc2)nc1-c1cccs1 40157144 FAWMIVXXKCIMPN-FQEVSTJZSA-N 490.516 4.298 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(C)c(NC(=O)c4cccc(Br)c4)c3)cc(=O)n2o1 41089565 SDWYPLBCKGYQPH-UHFFFAOYSA-N 496.317 4.276 0 40 JIAB O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1 59557237 FNKVMPDEMHVAKB-VAWYXSNFSA-N 464.566 4.267 0 40 JIAB CCCCn1c(SCC(=O)NCc2cccc(Br)c2)nc2cc(C)[nH]c2c1=O 67299481 FPLSPQAGZFMRBE-UHFFFAOYSA-N 463.401 4.004 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1cccc(Br)c1 67318002 YOBTVNAXNQEXIW-UHFFFAOYSA-N 479.334 4.008 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2cccc(-n3cc(Br)cn3)c2)C1 89457720 DUVDHKVQGFOFPN-KRWDZBQOSA-N 475.774 4.306 0 40 JIAB O=C(COc1ccc(C2SCCCS2)cc1)NC1CCN(C(=O)c2ccccc2F)CC1 89809629 JAVHQDXHZHNXSW-UHFFFAOYSA-N 474.623 4.494 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)cc1 100901939 YSRSVZLQFZSWCP-FSEDFMJGSA-N 474.607 4.423 0 40 JIAB Cc1cc(C)cc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 101164846 MJVLPDISNVYDLZ-NRFANRHFSA-N 451.596 4.290 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 107586290 JGVKRDUEZRKHMZ-KRWDZBQOSA-N 467.595 4.145 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 108280022 YZSYCSAWESUFTO-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB NC(=O)c1ccc(F)c(NC(=O)c2cnn(-c3cccc(C(F)(F)F)c3)c2-n2cccc2)c1 195625522 LKBJYZZJYMAUNR-UHFFFAOYSA-N 457.387 4.172 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1OC 222808595 RGXNSTOXTNUNFU-SFHVURJKSA-N 481.980 4.028 0 40 JIAB CC[C@@H](C(=O)NCc1ccc2ccccc2c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222809701 JODHRVILMCLDBP-FQEVSTJZSA-N 460.983 4.363 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1OCC 223199768 QCBYUPYXJWQTNA-LJQANCHMSA-N 462.612 4.216 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223279002 BDFHWGPPSMSYNT-SFTDATJTSA-N 470.440 4.169 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223534992 MBOJCTQIZGRTPZ-CQSZACIVSA-N 453.764 4.035 0 40 JIAB CCOc1ccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCC(=O)OC)o2)cc1 223702434 YNNZNPBCBXNDQF-GOTSBHOMSA-N 451.548 4.276 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223817249 IMERKXHNDQRJNK-JOCHJYFZSA-N 456.558 4.253 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O 223869125 WHDOULCZTSPNPF-KRWDZBQOSA-N 480.999 4.050 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(Cc3ccccc3F)S(C)(=O)=O)ccc21 224504654 AGJBMZXRXZQUPZ-UHFFFAOYSA-N 453.539 4.354 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c1ccc(SC)cc1 225198926 JXZQJCAAMKBVIM-KRWDZBQOSA-N 450.626 4.163 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1C(=O)N1CCC(C)CC1 225260850 YGSLMYUMOZXRLA-UHFFFAOYSA-N 486.710 4.433 0 40 JIAB CN(Cc1nc(-c2ccc(C(C)(C)C)cc2)no1)C(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 225475458 AZSUBFKJRAMDKK-UHFFFAOYSA-N 496.633 4.093 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 225516834 DJTXIZPUDCBKFP-HYBUGGRVSA-N 477.605 4.093 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225535289 LKDFVYHUIORPGX-UIOOFZCWSA-N 482.613 4.328 0 40 JIAB CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225742492 IWPDMPIGXNEANR-UHFFFAOYSA-N 481.599 4.050 0 40 JIAB Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1ccccc1Cl 257295888 RAHFUTUDEXYJOI-UHFFFAOYSA-N 485.009 4.016 0 40 JIAB Cc1nc(CC(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cs1 257304908 SNPDLBXRKBTJPX-OFVILXPXSA-N 495.620 4.478 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)c(OC)c1 260919525 LWXBZWZMLHTLNL-DQMJNTIXSA-N 464.591 4.256 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1Br)Cc1ccc(Cl)c(Cl)c1 408603801 CWDJRTLDOHMCJX-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1C 408644189 FAEPOLGBKBHTTJ-UHFFFAOYSA-N 482.396 4.028 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408661044 OBWCWDGKTCLXTK-CALCHBBNSA-N 473.312 4.245 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)N[C@@H]1c1ccc(OC)cc1OC 408990505 NKQIVHRFVZNNLX-HSZRJFAPSA-N 483.590 4.222 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 409053613 GMGUFIYRTSNLEA-LOSJGSFVSA-O 476.000 4.202 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c(Br)c(Br)c1O 409225737 KQXAHTXFBDXYIF-NTUHNPAUSA-N 496.155 4.327 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc(OC)c1O 409328231 QHNDTGVOYBLJJP-YBFXNURJSA-N 456.520 4.208 0 40 JIAB O=C(NCCN1C(=O)Cc2ccccc21)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 523020209 IYKVBDXFZOOTQC-CAVYSCNFSA-N 481.596 4.319 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3cccc(F)c3)CCO2)C1=O 643556031 HYLFBWIBTKTQHK-LJAQVGFWSA-N 496.623 4.400 0 40 JIAB COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCCCn3ccnc3)ccc2c1 1547200795 GCQQIOFFJGTYPP-UHFFFAOYSA-N 471.513 4.469 0 40 JIAB Cc1csc(C(=O)N2CCC([C@H]3C(=O)Nc4ccc(C(=O)NC5CCCC5)cc43)CC2)c1 2055759402 UYFCFGUDOFOFQU-JOCHJYFZSA-N 451.592 4.317 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1c(OC)cc(OC)cc1OC 684568 TUNSGGKPEGXHGD-JOCHJYFZSA-N 468.535 4.121 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 931909 MJHAQHPCRZJGGF-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1104407 MZQINIWXGQUTQK-NRFANRHFSA-N 481.350 4.445 0 40 JIAB Cc1ccc(CNC(=O)C(C(=O)NCc2ccc(C)o2)c2ncc(C(F)(F)F)cc2Cl)o1 1402763 HYFGQQVLOWPYTB-UHFFFAOYSA-N 469.847 4.273 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2Cc2ccco2)c(OC)c1 2446460 AOZSSIRZUAEZHF-UHFFFAOYSA-N 468.510 4.474 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2c(OC)cccc2OC)sc2c1CC[C@H](C)C2 3315854 KUHULPPLXVAPHT-UONOGXRCSA-N 475.563 4.251 0 40 JIAB COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1NS(=O)(=O)c1ccc(F)cc1 3325002 RSRARHROQCFWGX-UHFFFAOYSA-N 457.508 4.497 0 40 JIAB O=C(NCc1ccco1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(-c3ccccc3)cc2)nn1 8299203 CLZCENUZYMSLLO-MZKUHISZSA-N 467.573 4.232 0 40 JIAB biogenic,in-vitro O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 8613942 PSSHLKIWZDZBCW-UHFFFAOYSA-N 482.005 4.054 0 40 JIAB aggregator CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 8893738 JZEWDGWPIBIMLH-QGZVFWFLSA-N 474.948 4.131 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 8916126 OCQROWCOBGKSMM-APWZRJJASA-N 453.963 4.079 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)cc(OC)c1OC 8958994 VHAQJBFLYSIFHZ-UHFFFAOYSA-N 456.539 4.372 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 9085976 QGMDWXNRKHAYQL-GVMLUORFSA-N 499.636 4.413 0 40 JIAB Cn1c(CCNC(=O)C2CCCCC2)nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21 9129480 AOYFLMGNZSYDBG-UHFFFAOYSA-N 468.985 4.483 0 40 JIAB CCOc1cccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)c1 9130416 LPZHSUCTLGKFBN-FQEVSTJZSA-N 457.523 4.314 0 40 JIAB O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)Nc1cccc(I)c1 9198258 YRYNGZDMLRSWTQ-UHFFFAOYSA-N 470.723 4.461 0 40 JIAB CC(=O)c1cccc(N2C(SCc3cccc4ccccc34)=N[C@@H]3CS(=O)(=O)C[C@H]32)c1 9305463 NENVZDWEKDPFCR-DHIUTWEWSA-N 450.585 4.317 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4C)nnc2-c2ccncc2)cc1C 9338698 ACIOXMYTGNKONX-UHFFFAOYSA-N 469.570 4.440 0 40 JIAB COc1ccc2c(C)c(CCC(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)c(=O)oc2c1 9341605 UOFQCHKYFCIHFO-UHFFFAOYSA-N 455.938 4.206 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O 9354364 JEUMWIFVXGDEJX-CABCVRRESA-N 457.983 4.155 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)nc1-c1ccccc1 9443857 IXYFMCSNFNTJCE-HOTGVXAUSA-N 499.614 4.063 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 9494486 CEEDZJUOBPFMHR-UHFFFAOYSA-N 482.606 4.315 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1 9578836 PINZUSLFLHPGBC-FQEVSTJZSA-N 478.998 4.119 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(Cl)c3c(c2)OCO3)cc1 9595451 ZIHYUCBYBJFPJN-UHFFFAOYSA-N 489.933 4.259 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 9601272 OGRLIFVGIZPIRB-GOSISDBHSA-N 451.596 4.445 0 40 JIAB COc1cccc(-n2cnnc2SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)c1 9671211 WZAUULNMXIWCHG-UHFFFAOYSA-N 483.575 4.147 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)cc3F)cc2C1=O 9703319 UNKZHJNQEQKPTL-UHFFFAOYSA-N 466.852 4.384 0 40 JIAB CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCCN(C)C)c3c2CCCC3)cc1 9748016 LKQDPCAXACRUBK-UHFFFAOYSA-N 456.656 4.147 0 40 JIAB Cc1ccc(NC(=O)CCc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1C 9831545 SWVPPVSFACHUMD-UHFFFAOYSA-N 465.557 4.475 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3)c3ccc(OC)cc3c2=O)cc1 9857328 VDMKMRXCGUNUGJ-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB CCOC(=O)c1cc(NC(=O)COc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 9907801 JMWAYBKWODUPQZ-UHFFFAOYSA-N 453.322 4.024 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(Br)ccc32)cc1 9935610 NRIAXTUFQAQZHK-UHFFFAOYSA-N 486.366 4.078 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)cc1Cl 9974664 AIHUKESBCQDBPG-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)CC2 9990067 JEOBFNCXYPOGDJ-UHFFFAOYSA-N 451.350 4.106 0 40 JIAB CN(C)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3 10065938 RRGJRSBRKUYUGR-UHFFFAOYSA-N 473.554 4.464 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 10321786 YQIAQLOAJMYZEE-UHFFFAOYSA-N 460.559 4.347 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1 11617350 CLVCQAQBWPFNDK-UHFFFAOYSA-N 472.411 4.137 0 40 JIAB CCOC(=O)COc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1 11865101 NVBHGIRBQMUFGB-UHFFFAOYSA-N 471.259 4.271 0 40 JIAB biogenic COc1cc(OC)c(C2=CCN(C(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)CC2)c(OC)c1 11919044 BVJDWCLAEYGVMD-NRFANRHFSA-N 488.993 4.485 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)NCC2(N3CCCCC3)CCCCC2)cc1 12547913 ABGWCVUPZHTIAZ-UHFFFAOYSA-N 469.655 4.070 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=S)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 12552185 JSIASWMIQYQKGD-OAQYLSRUSA-N 456.564 4.212 0 40 JIAB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc3c(=O)c(Oc4ccccc4F)c(C)oc3c2)C1 12654128 MHOJDDQLOWRRKF-KRWDZBQOSA-N 483.492 4.213 0 40 JIAB C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)C(=O)NCC1CCCCC1 12681704 CHSVNSDSBRUOEV-AWEZNQCLSA-N 485.027 4.444 0 40 JIAB CCN(CC)C(=O)[C@@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 12751554 ZMAYMMSJPVECFE-QHCPKHFHSA-N 472.607 4.018 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2S[C@H](C)C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1 12764889 IZSBTHIRTCSMQH-TZIWHRDSSA-N 483.659 4.282 0 40 JIAB C[C@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H](C)O1 12775131 MANZKMRXFUFVHF-BETUJISGSA-N 476.904 4.409 0 40 JIAB COc1ccc(CNC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)c(OC)c1 12887000 ORWOSDBPGPYDSC-UHFFFAOYSA-N 451.519 4.081 0 40 JIAB biogenic CN(C)[C@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 12921132 PSRUNSSGEZURPV-LJQANCHMSA-N 454.924 4.389 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(Cl)c(Cl)c1 12930235 LIPAHNAQRHWPBW-AWEZNQCLSA-N 499.416 4.043 0 40 JIAB CC(C)c1ccc(OCc2nnc(S[C@@H](C(=O)N3CCCC3)c3ccccc3)n2N)cc1 13112955 WHMGATKAALLKBZ-JOCHJYFZSA-N 451.596 4.150 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 13113553 ACHWGZZSEMVEJK-UHFFFAOYSA-N 461.543 4.413 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(NC2CC2)s1)c1ccccc1 13117428 KBJINQJUPQWYGP-CQSZACIVSA-N 453.593 4.334 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2ccc3c(c2)OCO3)cc1OC 13117977 GREDRCADPFXGPD-SFHVURJKSA-N 466.515 4.251 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@H]2CCCO2)cc1 13123815 KFUBYNQHTCRETD-HXUWFJFHSA-N 466.563 4.153 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1cccs1 13497115 LUVSTLGOUNZWKX-QHCPKHFHSA-N 453.612 4.312 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c(C)c1 13506654 FBSVGZVZAXZXKU-VWLOTQADSA-N 477.561 4.361 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NC(c2ccccc2)c2ccccc2)C1 13580900 YBOUQWTXUQIFOI-OAQYLSRUSA-N 482.577 4.141 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccccc2)c1C 13671107 PIBCESWDPWASAF-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB COc1ccc(C2=NN(C(=O)CN(C)Cc3cnn(Cc4ccccc4)c3)[C@H](c3ccco3)C2)cc1 14094977 CQPLSDURKRJEDN-SANMLTNESA-N 483.572 4.343 0 40 JIAB CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc(C3SCCS3)cc2)c(=O)[nH]c1=O 14623455 GSKKEJFZLKBYDE-UHFFFAOYSA-N 476.668 4.090 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nc(O)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2c1 15080151 PWNYXYQYMZOQEE-UHFFFAOYSA-N 467.469 4.242 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3)nc2s1 15771870 WJWSXVOSIQLHOB-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 15987204 YSWWFSLBVXVOHJ-NMLBUPMWSA-N 469.463 4.199 0 40 JIAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 16742432 HKYCNJJPUHKLDP-HXUWFJFHSA-N 493.541 4.345 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 18063061 NVZNKRNUUTUOCC-KAOXLYBCSA-N 473.891 4.241 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](N3CCN(c4ccc(Cc5ccc(F)cc5)cc4)CC3)C2=O)cc1 18265603 DBNNQOUEMKQMBA-HHHXNRCGSA-N 487.575 4.269 0 40 JIAB CCn1c(SCc2nnc(-c3ccccc3OC)o2)nnc1-c1ccc(NC(C)=O)cc1 19929369 JWUYMFKJISGEQA-UHFFFAOYSA-N 450.524 4.274 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(F)c3F)C2)cc1Cl 20017506 IEQHAYHDWHVQGA-GFCCVEGCSA-N 476.904 4.195 0 40 JIAB COC(=O)c1cc2cc(NC(=O)c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)ccc2s1 20024974 LQJSBPRPZAVLDK-UHFFFAOYSA-N 488.587 4.123 0 40 JIAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12 20516301 CNIIPXJGUYBPTK-UHFFFAOYSA-N 465.560 4.101 0 40 JIAB O=C(c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1)N1CCCCCC1 20889361 LHOLZLYINFRBAN-UHFFFAOYSA-N 463.397 4.217 0 40 JIAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)Nc1cccc(F)c1 21942623 QVASWAIFVBGSGQ-UHFFFAOYSA-N 461.877 4.014 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232651 JBSWQBGZCROYAC-UHFFFAOYSA-N 472.538 4.208 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(OC)cc2)cc1C 22247523 KRNLDIYEYCMKIY-CPJSRVTESA-N 496.629 4.169 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431356 MWPCVMREWLAJBP-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCCCCc1ccc(C(=O)CCC(=O)OCC2=C(C(=O)OCC)[C@@H](c3ccco3)NC(=O)N2)cc1 24013759 VNLJTBCSNXBVID-RUZDIDTESA-N 496.560 4.390 0 40 JIAB C[C@@H](NCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1)c1ccc(S(C)(=O)=O)cc1 24985068 URPVCNAFVIIMRI-VGOFRKELSA-N 491.569 4.458 0 40 JIAB Cc1nn(CCC(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)c(C)c1Br 28229640 RCYDBHOBCQDHQC-UHFFFAOYSA-N 454.731 4.329 0 40 JIAB CS(=O)(=O)Nc1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1 29166647 DZQIGHZCGGPTHS-UHFFFAOYSA-N 458.849 4.168 0 40 JIAB Cc1cccc(-c2nnc([C@H](C)N3CCN(S(=O)(=O)c4cc(Cl)ccc4Cl)CC3)o2)c1 30592504 JADMTQAYZLAIPD-HNNXBMFYSA-N 481.405 4.419 0 40 JIAB Cc1cc(I)cnc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 32125283 HUZVZSRQSHIZNV-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2cc(-c3ccccc3)nc(C(=O)Nc3ccc(F)cc3)c12 32616647 WWVPFWFXYSLVGZ-IBGZPJMESA-N 464.522 4.158 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc(OCCC(C)C)cc2)C1=O 32814466 LJTKOOWGCUJDTN-DEOSSOPVSA-N 457.958 4.479 0 40 JIAB COc1ccc(NC(=O)C(=O)NCCSCc2ccsc2)cc1NC(=O)OC(C)(C)C 32937329 SJEZSRAAXDTXCZ-UHFFFAOYSA-N 465.597 4.092 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)o1 33367190 PGYCLGDXHOYRMQ-WLRTZDKTSA-N 472.700 4.424 0 40 JIAB O=C(Oc1ccccc1/C=C1\C(=O)N(c2ccccc2F)C(=O)N=C1O)c1ccc2c(c1)OCO2 33525594 YAXKOOBARDVIGU-WJDWOHSUSA-N 474.400 4.280 0 40 JIAB C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 38693571 AAXULNRTQOAGFK-GYCJOSAFSA-N 482.533 4.134 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)c(F)c1 40399583 BLRYDVFHAPCLAV-LLVKDONJSA-N 476.295 4.332 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NCc2cccc(OCC)c2)cc1 48991163 YORNFPDNTISMTC-UHFFFAOYSA-N 474.604 4.301 0 40 JIAB Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1)CC3 57058875 YPKBHMAMJWWHLF-UHFFFAOYSA-N 456.512 4.202 0 40 JIAB CCCOc1ccc(C(=O)c2ccccc2C(=O)NCCC(=O)N2CCCC2)cc1OCCC 58645035 XUVUHQXOHMSRBK-UHFFFAOYSA-N 466.578 4.238 0 40 JIAB O=C(Cn1nc(-c2ccccc2)cc(NC(=O)c2ccccc2)c1=O)Nc1ccccc1Cl 64605093 FDMZEPRDMUAGBT-UHFFFAOYSA-N 458.905 4.455 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C=C(c2ccccc2)N=3)cc1 67191199 VNRGWGQZRQTTEX-GENIAPEFSA-N 454.551 4.020 0 40 JIAB CC(C)(C)OC(=O)NCCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 68605661 LNHHYXPQSZDEKL-HXUWFJFHSA-N 474.602 4.025 0 40 JIAB CS(=O)(=O)Nc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(F)c(Cl)c3)C2)c1 97105709 DKAQROKQIWDVHD-IBGZPJMESA-N 461.902 4.435 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc(OC)cc4)n12)CCCC3 100386202 TVWTVUBSGOVTKG-UHFFFAOYSA-N 467.620 4.197 0 40 JIAB O=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 100739318 RCHTTZGUWMPQJD-KDGKYOGISA-N 480.630 4.306 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 223001063 CFMWKHRSXRJRCZ-GOSISDBHSA-N 467.791 4.343 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 223084972 HMYAOKIZHLDWDA-UHFFFAOYSA-N 476.649 4.324 0 40 JIAB C[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223414503 ROLKLTWKEWWKPL-LLVKDONJSA-N 471.391 4.305 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 223447195 YHVHMKQPLODIPL-SFHVURJKSA-N 483.790 4.043 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)c1 223539148 MSFOPHNILSDXKS-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCOCc3ccccc3)ccc2C)c1 223950601 JAZWWEXMJCIVMN-UHFFFAOYSA-N 452.576 4.359 0 40 JIAB CCOc1ccc(CCCNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1 224048387 XKUYZBIJPAPCES-NKFKGCMQSA-N 478.545 4.215 0 40 JIAB COC(=O)c1cc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)ccc1Cl 224088097 OPWRXQBAJXXLOH-UHFFFAOYSA-N 473.378 4.273 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)cc1C 224814747 XFFUVQJUMDRARX-UHFFFAOYSA-N 488.556 4.357 0 40 JIAB CCOc1ccc(C(=O)NCCc2ccc(OC)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224821348 VTSSTYWBOAFPDV-UHFFFAOYSA-N 496.629 4.196 0 40 JIAB O=C(Nc1ccc(OCCCN2CCOCC2)cc1)C1(c2ccccc2Cl)CCOCC1 225577626 QOEWVRIUPGCSMU-UHFFFAOYSA-N 458.986 4.128 0 40 JIAB Fc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCC3)n2)cc1 225947624 ILWQKMGFSPVQAS-UHFFFAOYSA-N 455.588 4.034 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(CC)cc(Br)cc2CC)cc1 226071240 QIJZSJIYOAMWBA-UHFFFAOYSA-N 483.428 4.232 0 40 JIAB Cc1ncnc(C)c1C(=O)N1CCC(N2CCC(Oc3ncc(C(F)(F)F)cc3Cl)CC2)CC1 245130817 UYZKIDOYQSYKIM-UHFFFAOYSA-N 497.949 4.309 0 40 JIAB CC(=O)N[C@@]12CN(C)CC[C@@H]1[C@@H](c1ccccc1)N(C(=O)c1ccccc1Nc1ccccc1)C2 257320193 VVRNEJIHEYXALQ-ONDZYYNLSA-N 468.601 4.454 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCCN4CCc4ccccc4)[C@@H](O)C3)n2)cc1 257322002 WEFXKAMRMXTYFG-LSYYVWMOSA-N 490.673 4.201 0 40 JIAB COc1ccc(C2(C(=O)Nc3ccc(OCCN4CCC[C@H](C)C4)cc3)CCOCC2)cc1 260816722 OCDKPAPOHBHVNT-NRFANRHFSA-N 452.595 4.493 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408641790 MZLFGNSSMJPQIY-BFJLLFOSSA-N 486.568 4.212 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)cc3)CC2=O)cc1Cl 408644956 UBCUMAFNUOKTRF-CZAAIQMYSA-N 478.932 4.063 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408659652 MLKBEZWKDAITBU-AWEZNQCLSA-N 479.758 4.200 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408674486 ZSYAKTUEVKSFLO-HJNYFJLDSA-N 472.541 4.026 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C 408677105 PZZFIHTWVHYCDK-UHFFFAOYSA-N 458.511 4.269 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2cccc(C(=O)Nn3c(C)ccc3C)c2)CC1=O 408680423 GFCXXRGOFDOYCR-IBGZPJMESA-N 464.953 4.442 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O 408694247 HEOCQIGYYLRQBG-MRXNPFEDSA-N 466.003 4.053 0 40 JIAB Cc1onc(C(=O)N2CCCCCOc3ccccc3Oc3ncccc3C2)c1CN(C)C 643562696 MKNDKZBDDROHRD-UHFFFAOYSA-N 450.539 4.437 0 40 JIAB CCC(=O)Oc1ccc(OC)cc1[C@@H]1Oc2nc(SC)nnc2-c2ccccc2N1C(=O)CC 684430 GNOFWAOCKFYZLT-QHCPKHFHSA-N 480.546 4.419 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1Br 907405 MQQQHWSZLZEKBK-UHFFFAOYSA-N 475.368 4.245 0 40 JIAB C[C@@H]1CCc2c(sc3nc(C4CC4)n4c(SCC(=O)NCc5ccco5)nnc4c23)C1 1339632 PNGJRIMKOVTZLB-GFCCVEGCSA-N 453.593 4.343 0 40 JIAB O=C1N[C@@H](c2c(F)cccc2Cl)[C@H](C(=O)c2ccc(Cl)cc2)[C@@](O)(C(F)(F)F)N1 1464517 JDMIFKVQXNVENT-JKIFEVAISA-N 451.203 4.236 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCC(C)CC4)CC(=O)N32)c1 2100763 AGMRYLZCJAJOQF-OVUCJDPKSA-N 457.574 4.440 0 40 JIAB biogenic Cc1ccc(OCc2n[nH]c(SCc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C)C5)n2)cc1 2620668 YVSHAESGJPNSKL-ZDUSSCGKSA-N 453.593 4.407 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)CCSc3ccccc3Cl)[nH]c(=O)c2c1C 2660695 PKTZPFHJEDGEEB-UHFFFAOYSA-N 466.968 4.349 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1C 3299965 DWGQTXZXKMYDGR-UHFFFAOYSA-N 471.000 4.314 0 40 JIAB COc1ccc(-n2c(SCn3nnc4ccccc4c3=O)nnc2-c2ccc(Cl)cc2)cc1 3451217 KLXSCHZVLQAHDW-UHFFFAOYSA-N 476.949 4.451 0 40 JIAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 3634461 IYXYYOXLKGNVGP-NEPXVJNWSA-N 457.548 4.316 0 40 JIAB C[C@H](Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 6142018 DPLGBTLDCZDSIR-GAJHUEQPSA-N 457.482 4.039 0 40 JIAB biogenic CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=S)NCCCN(C)C)cc2c1 6197771 KUHSXKCZHAVGHL-UHFFFAOYSA-N 450.652 4.227 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 6281497 DROVTVPCMPVGDD-IBGZPJMESA-N 465.575 4.001 0 40 JIAB Cc1ccc(Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)c(N4CCOCC4)cc32)cc1 8596275 OXSZRGIWCVRCPH-UHFFFAOYSA-N 492.572 4.167 0 40 JIAB CS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2cccs2)c(C(=O)Nc2ccccc2F)n1 8614110 SUBBYZHZRXIIBJ-UHFFFAOYSA-N 486.550 4.133 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccco3)C3=CCCCC3)C2=O)cc1 8922932 NQZPYMFCSNUZSB-AREMUKBSSA-N 465.550 4.018 0 40 JIAB O=S(=O)(c1ccc(Cl)s1)N1CCN(c2nc3ccc(Br)cc3s2)CC1 8967354 DOPZTWUAHAGNDB-UHFFFAOYSA-N 478.846 4.285 0 40 JIAB COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)O)[C@@H]2C(=O)c2ccc(Cl)cc2)cc1 9042860 AHZGRDDWOUVJIH-MPGHIAIKSA-N 461.948 4.288 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3cccc(OCC(C)C)c3)nn12 9064546 NDVNDFGROKDRSD-UHFFFAOYSA-N 466.592 4.323 0 40 JIAB COc1cc(CNCc2ccc3c(c2)OCO3)cc(Br)c1OCc1cccnc1 9096357 UMUMRQFXAPQWAT-UHFFFAOYSA-N 457.324 4.450 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1[C@@H](C)NC(=O)c1ccccc1F 9303200 JHWHWQFLUAGTRE-TZMCWYRMSA-N 476.603 4.121 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl 9373484 KBNRXPFHKDJMTD-UHFFFAOYSA-N 463.408 4.277 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3)scc12 9381482 YEQRPLXARQCTJL-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB O=C(CSCC(=O)N1CCOCC1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 9412532 DTDUYJBJSYRYAI-UHFFFAOYSA-N 453.589 4.008 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1cc(C(=O)N[C@H](C)C2CC2)c(Cl)cc1Cl 9460155 PCMQPVHTJRRJEF-GFCCVEGCSA-N 457.379 4.009 0 40 JIAB O=C([C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1)N1CCOCC1 9643657 HIHNBPAPZRGXEC-JOCHJYFZSA-N 475.549 4.161 0 40 JIAB Cc1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c(C)c1 9781777 SQOFOAUCCPBVQO-HSZRJFAPSA-N 472.585 4.205 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@@H]2CC(=O)Nc2cc(OC)cc(OC)c2)cc1 9934180 ONXFVHMVYKBHDD-DEOSSOPVSA-N 489.528 4.079 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 10021846 XOLPIYOQAOYBKW-QZTJIDSGSA-N 464.949 4.296 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)cc1Br 10119863 FTZCDJMVNMVJCX-UHFFFAOYSA-N 474.340 4.275 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2ccc(N3CCOCC3)nn2)cc1 10186641 HWRUQHYIBARRCP-UHFFFAOYSA-N 459.333 4.305 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CCO[C@H](C)C3)nc3sc(C)c(C)c3c2=O)c(C)c1 11385130 PVGOBBUTVIPQGC-OAHLLOKOSA-N 457.621 4.020 0 40 JIAB Cc1c(NC(=O)[C@H](C)Oc2ccc(Br)cc2Cl)c(=O)n(-c2ccccc2)n1C 11399386 KNGFWCWZJJYFGZ-ZDUSSCGKSA-N 464.747 4.306 0 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Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccccc4OC(F)F)CC3)n2)cc1 12948623 COZMATQNKGLEDS-ZHACJKMWSA-N 454.477 4.004 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 13102050 WYZZRIJKFMIFOI-HNNXBMFYSA-N 466.588 4.286 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=C/c2ccc(Cl)cc2)C(=O)N3)cc1 13148104 VZOLCFFOTFAESX-NDENLUEZSA-N 468.918 4.420 0 40 JIAB CC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)nc1-c1ccccc1 13164997 HTQZOIGTBSUNAG-HZPDHXFCSA-N 499.614 4.063 0 40 JIAB Cn1/c(=N/S(=O)(=O)c2cc(Br)ccc2Br)sc2ccccc21 13209458 HRVXTXWNXFJCNT-VKAVYKQESA-N 462.188 4.054 0 40 JIAB c1ccc(CCn2nnnc2[C@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496298 COOLTDFMEXBNQE-VWLOTQADSA-N 481.629 4.437 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499652 DUKCOEIWSYCCSS-NRFANRHFSA-N 454.619 4.002 0 40 JIAB COc1cc2c(=O)n(-c3cccc(Cl)c3)c(=O)n(CC(=O)c3ccc(C)cc3)c2cc1OC 13634556 SNPACJGCDGDANT-UHFFFAOYSA-N 464.905 4.014 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(F)cc1)C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C3 13639441 PZCTVZHSEVAQPI-HNNXBMFYSA-N 492.507 4.015 0 40 JIAB COc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3[C@@H]2c2c[nH]c3ccccc23)cc1OC 13843914 KXYPCVFZVIDNRU-MUUNZHRXSA-N 483.568 4.479 0 40 JIAB O=C(CSc1nc(-c2ccc(Br)cc2)nc2ccccc12)NC[C@H]1CCCO1 14093537 SRSNLSIMDDACOD-MRXNPFEDSA-N 458.381 4.447 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1 14135532 TVKIIELFOLJSHS-QGZVFWFLSA-N 466.592 4.127 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)cc2)c1 14153388 GHKSOQJUEDRXPI-UHFFFAOYSA-N 465.575 4.496 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(Cl)c(Cl)c1 14233291 FUBDUWKXKSAHDE-ZFWWWQNUSA-N 466.390 4.032 0 40 JIAB COc1ccc([C@H]2C(=O)N(c3ccc(OC)cc3OC)CC(=O)N2c2ccc(C)cc2C)cc1 15412773 RIUXWXQXRXPUTI-SANMLTNESA-N 460.530 4.450 0 40 JIAB COc1cc(C(=O)N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1Cl 17852103 DOGGHKPUUZIMTI-HNNXBMFYSA-N 474.966 4.066 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)NCc1c(C)nn(-c2ccccc2)c1C 18202627 IHJVQRQPSUBVCP-IBGZPJMESA-N 480.634 4.291 0 40 JIAB O=C1C(Cl)=C(N2CCN(Cc3ccccc3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 19792820 NHXGCMFYCBWFPK-UHFFFAOYSA-N 450.753 4.135 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 19868817 SONHMNVNQKDLPX-AZUAARDMSA-N 497.642 4.279 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cc(OC)ccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936057 SDWPAUZRTZOGAD-HSZRJFAPSA-N 484.574 4.103 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC 20009784 UYODEABFTIXYJZ-FQEVSTJZSA-N 488.993 4.194 0 40 JIAB CCOc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccc(F)cc3c2=O)cc1 20326548 UHPWEUAIZBZVRH-UHFFFAOYSA-N 474.488 4.418 0 40 JIAB COc1ccc(CNC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC 20487477 XPVRBIHPSJGQSW-UHFFFAOYSA-N 474.966 4.112 0 40 JIAB Cc1csc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)n1 21483079 SULJIXPWRMMMEO-UHFFFAOYSA-N 470.403 4.418 0 40 JIAB COc1ccc2cc(CN3CCN(Cc4nc5sc(C)c(C)c5c(=O)[nH]4)CC3)c(Cl)nc2c1 22247787 XOZKFZPFKQVMKQ-UHFFFAOYSA-N 484.025 4.129 0 40 JIAB COc1cc(C(=O)Nc2ccc(C)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253356 WTLMGMVKAVPCGW-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(Br)cc1I 22569629 IAHWXSSWAZRDDR-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854911 KJANKEYLSNSTOK-OAQYLSRUSA-N 451.571 4.418 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccc(F)cc1F 23108893 BWAUFBPCWTUYQS-UHFFFAOYSA-N 487.557 4.489 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 23182063 RXFCMQJTXFBQNH-GAJHUEQPSA-N 477.602 4.257 0 40 JIAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(Cc2nc(O)c3sccc3n2)CC1 24528125 XYUPBWAXDZFOCJ-UHFFFAOYSA-N 496.596 4.208 0 40 JIAB Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 24535853 LQEIFYKSUDWIJP-UHFFFAOYSA-N 485.418 4.492 0 40 JIAB COc1ccc(-c2nc(C(=O)Nc3nc(CN4C[C@H](C)O[C@@H](C)C4)cs3)cs2)cc1OC 25060827 FJYFQRALCLXJIG-KBPBESRZSA-N 474.608 4.145 0 40 JIAB C[C@H](Sc1nc2ccccc2n1C(F)F)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 25983227 AROIXXLBYKQLIZ-NSHDSACASA-N 488.969 4.454 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccccc2)N(C)C)c1 28957076 VDFZCEHBMINOHK-DEOSSOPVSA-N 451.592 4.137 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1ccccn1)[C@@H]1CC(=O)N(c2ccccc2Br)C1 29860688 ALPWMKKZGOARNN-VGSWGCGISA-N 450.336 4.103 0 40 JIAB CC1=C[C@@H](CNS(=O)(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N(C)Cc1cccnc1 30881781 CYGVLAXVKZFCNE-HWBMXIPRSA-N 487.641 4.402 0 40 JIAB biogenic,in-vitro COc1ccc2nc(-n3ncc4c3N=C(O)C[C@]43C(=O)Nc4c(Cl)cccc43)sc2c1 32074281 FGQPUAAZPMKMPX-OAQYLSRUSA-N 451.895 4.374 0 40 JIAB COc1cccc(-n2ccc3c(nnc4c(-c5ccc(Br)cc5)c(C)nn43)c2=O)c1 32097379 UCLXBHVWECKHNJ-UHFFFAOYSA-N 462.307 4.175 0 40 JIAB CC1CCN(Cc2nc(N(C)Cc3nnc4n3CCCCC4)c3c4c(sc3n2)CCC4)CC1 32865948 ZQFCGPRUQFXZSU-UHFFFAOYSA-N 465.671 4.366 0 40 JIAB CCCN(CC1CC1)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1 32876775 AUCRGNOWLUFJFZ-GOSISDBHSA-N 453.612 4.346 0 40 JIAB O=C(Nc1cc(Cl)ccc1C(=O)N1CCCCC1)c1cccc(NC(=O)[C@H]2CCCO2)c1 32925926 ZWCJGGKTCRDDOK-OAQYLSRUSA-N 455.942 4.336 0 40 JIAB C[C@H](NC(=O)CSc1nc2ncccc2c(=O)n1C[C@H]1CCCO1)c1ccc2ccccc2c1 32927135 LLRQJLRDOOHTRU-LAUBAEHRSA-N 474.586 4.093 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)ccc1O 33740124 REJHMWRCQZDIQV-KHMOSXFSSA-N 455.551 4.317 0 40 JIAB COc1ccc(CCN2C(=O)[C@H]3ON(c4ccccc4)[C@H](C4CCCCC4)[C@H]3C2=O)cc1OC 36107557 RCMACQQNRTZIDC-SDHSZQHLSA-N 464.562 4.001 0 40 JIAB O=C(Nc1ccc(-c2csnn2)cc1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1 40157863 VHTDIXDUGDYIKZ-UHFFFAOYSA-N 482.612 4.266 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccncc4)nc23)cc1Cl 40484392 HTAIEBICCXGPOZ-UHFFFAOYSA-N 459.893 4.012 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1C 44843427 CGBUGQUPBWRBKW-UHFFFAOYSA-N 496.988 4.145 0 40 JIAB CC[C@H](Sc1nnc2c(=O)n(-c3ccc(C)c(C)c3)ccn12)C(=O)Nc1cc(OC)ccc1OC 46047484 ARSNOPKFHRFKNR-NRFANRHFSA-N 493.589 4.024 0 40 JIAB CC[C@H](c1nnnn1CCOC)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 57642366 RSCUBPRZNNHWBX-XMMPIXPASA-N 474.609 4.240 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(O)cc1 62569620 WOCSPDMGDMNGTK-INIZCTEOSA-N 481.574 4.195 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)N(C)c3cccc(C)c3)n(CCc3ccccc3)c(=O)c21 64817099 CDWWOIIVCAPDGS-UHFFFAOYSA-N 475.618 4.228 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 222425982 TZGISSIFXJMUTL-NGJIECEZSA-N 493.357 4.233 0 40 JIAB CCCOc1ccc(N(CC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 222644451 DXGMAFWIAKYOLA-UHFFFAOYSA-N 480.999 4.052 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)c(C)c2)cc1 222806255 VLCJUKZEEKPRKA-UHFFFAOYSA-N 486.565 4.371 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1)c1ccccc1 223118805 IKUMFWIFGOZEMK-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C 223201894 GYAKQIWIFNOWBY-ROUUACIJSA-N 461.400 4.468 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223902854 MWRDCBZSFJVCBJ-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CN(c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1)S(=O)(=O)c1cccs1 224093107 AGUNNOXHQFJMLH-UHFFFAOYSA-N 470.616 4.051 0 40 JIAB CN(CC(=O)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)S(=O)(=O)c1ccccc1 224494818 GCNDXZOLUDXIKT-UHFFFAOYSA-N 464.587 4.474 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3C)cc2)S(C)(=O)=O)cc1 224645381 KAFOVQDVHXTTDE-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccc(F)cc1F 224813587 QRMNGNYMCGSLRV-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)NC1CCCCC1 225075905 RUCGYVRXYGQRMA-UHFFFAOYSA-N 467.385 4.321 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 225233050 IZXAVPROKDMNHV-HZPDHXFCSA-N 465.363 4.299 0 40 JIAB CC[C@@H](NC(=O)[C@@H](CC)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 225299847 ZDKNBUPTOLUFAS-RTBURBONSA-N 483.030 4.478 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1NC(C)=O 225313494 SKRCEPQVUZRCQM-DQEYMECFSA-N 484.585 4.411 0 40 JIAB CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1OC)c1ccc(OC)c(C)c1 225409284 PGHBBSYHFJXNBR-QFIPXVFZSA-N 474.623 4.314 0 40 JIAB COc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)cc1 225511952 NVYSVRWDFSTQNA-IZZNHLLZSA-N 483.597 4.492 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@H]2CCCN21 247925752 PCDJELKRSHFNHY-SCYDXJQRSA-N 489.881 4.098 0 40 JIAB Cc1ccc2nc(O)c(CN(Cc3cccnc3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 253616917 CLTVTRITPGVABC-NOZRDPDXSA-N 487.608 4.209 0 40 JIAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)cc1NCc1ccccn1 257216568 CVBWSFFGIBTQDX-HXUWFJFHSA-N 455.562 4.210 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3cc(C)cc(C)c3)Oc3cc(C)ccc32)cc1 260890835 SXUVTJNBRYMIDW-AREMUKBSSA-N 494.613 4.072 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1C 408556357 IAVJOJBFRZGGMF-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB CCOc1c(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cccc1OC 408634743 XESXKXBHUWJAAK-WQRHYEAKSA-N 458.492 4.379 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)c1 408665141 UPNNWWKHGFPJOF-UHFFFAOYSA-N 475.339 4.251 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1F 408675361 HUDFTERCMPTWIT-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB Cc1ccc(C2=S=C(NC(=O)c3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)N=N2)cc1 408717949 MOXZHUSOFKHEFL-UHFFFAOYSA-N 464.572 4.015 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 409056889 FDCIBOIQUKNFHL-ZMAOBILYSA-O 457.312 4.149 0 40 JIAB COc1ccc(C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@H]2c2cc(OC)ccc2OC)c(OC)c1 504304763 YWLMQUYGBUSDIY-YMVVMYQSSA-N 455.551 4.230 0 40 JIAB biogenic Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccnn3C(C)C)C2)ccc1Cl 585270196 IGLDGWGOBCRTAI-AREMUKBSSA-N 489.060 4.336 0 40 JIAB O=S(=O)(c1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2C[C@H]1CCCO1)N1CCOCC1 612373000 CCTOOMFQDSHWIN-MRXNPFEDSA-N 496.416 4.210 0 40 JIAB CC(C)CC(=O)N1CCCN(C)CCN(C(=O)Cc2ccc3c(c2)OCCCO3)Cc2ccccc21 643554129 AXTNUDXFQGDCMM-UHFFFAOYSA-N 493.648 4.134 0 40 JIAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2ccc(C)cc2)Cc2cc(F)ccc21 643573193 VPTPLQJNTMDRQT-UHFFFAOYSA-N 497.655 4.437 0 40 JIAB CC(C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 950518 POJIHELGIIOZSU-UHFFFAOYSA-N 470.525 4.444 0 40 JIAB Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)nc32)c1 1324550 BKPFEUJNBNBFHC-UHFFFAOYSA-N 498.631 4.497 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(C)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 1373672 FCEPPZOLEVYRCP-UHFFFAOYSA-N 490.608 4.188 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccccc2F)N1C[C@@H]1CCCO1 2222630 URLIIUYVFKKBKO-DJJJIMSYSA-N 458.283 4.419 0 40 JIAB CCOC(=O)C1CCN(Cn2nc(-c3cccs3)n(-c3ccccc3OC)c2=S)CC1 2616224 KTTAFMUMSWRLLM-UHFFFAOYSA-N 458.609 4.373 0 40 JIAB Cc1cc(C)n(CCCn2c(SCC(=O)Nc3ccccc3C)nc3ccccc3c2=O)n1 2741186 BGMLLPDVSADAKU-UHFFFAOYSA-N 461.591 4.339 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)c1 3240293 BESJSBXTGGSXTQ-UHFFFAOYSA-N 496.010 4.084 0 40 JIAB O=C(OCCOc1ccccc1F)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 3337497 XRYDVDKBHNXZCD-UHFFFAOYSA-N 455.507 4.203 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1-c1nnc2c3ccccc3c(C)nn12 3655649 XEDGBYYNMRXERO-INIZCTEOSA-N 473.558 4.301 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccn2)cc1 4762290 VEGBESMCQDBMTD-JOCHJYFZSA-N 460.559 4.011 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2ccco2)cc1C 8614092 PPESQLLOOICBEA-UHFFFAOYSA-N 480.546 4.142 0 40 JIAB CC(C)Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1F 8651112 KVUZLBNDYYTVNB-UHFFFAOYSA-N 453.587 4.181 0 40 JIAB O=C(C[C@H]1Sc2ccc(Cl)cc2NC1=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8704546 UUOLKERREVASBQ-HXUWFJFHSA-N 494.038 4.346 0 40 JIAB CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl 8723243 MVWGQCHBCKQBTF-UHFFFAOYSA-N 454.379 4.415 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 8773771 UQLPTEXCHJWBBW-HSZRJFAPSA-N 461.493 4.243 0 40 JIAB CCCOc1ccc([C@@H]2CN3C(=O)CN(C4CC4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OC 8788823 ZJANAWUYRPPKFZ-MMTVBGGISA-N 473.573 4.159 0 40 JIAB biogenic COc1cc2c(c(OC)c1OC)-c1ccc(NCCCOC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 8789365 DPKMAFIHAHUNEP-NRFANRHFSA-N 484.593 4.090 0 40 JIAB biogenic COc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N([C@@H](C)c4ccccc4)C3)cc2)cc1 8985292 SDXWEXOCVWFWHK-GHTZIAJQSA-N 457.530 4.496 0 40 JIAB CCOc1ccc2nc(N[C@](NC(=O)c3ccccc3C)(C(=O)OC)C(F)(F)F)sc2c1 8994110 VYBUGBPGNZXAHF-HXUWFJFHSA-N 467.469 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)cc1F 9203358 NCFSBBAABBRKLN-UHFFFAOYSA-N 497.592 4.044 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3C)C(=O)[C@@H]2[C@@H]2CCCN21 9266362 PDLCOTZAEQZHFB-NARGUJOISA-N 470.356 4.041 0 40 JIAB CCn1c(SCC(=O)OCc2cc(=O)oc3cc(NC(C)=O)ccc23)nnc1-c1ccccc1C 9316605 IETXQXODBCQMPQ-UHFFFAOYSA-N 492.557 4.174 0 40 JIAB CC[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328812 QXSLHCSPXSFAAS-VLIAUNLRSA-N 483.569 4.157 0 40 JIAB CSc1ccccc1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1 9346312 UFYBERHUYKAORB-UHFFFAOYSA-N 472.592 4.131 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 9460329 PFFFTDKEFNFZLK-ACSYHNTCSA-N 485.584 4.483 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1 9469439 FOLNXZXWAXGGPR-UHFFFAOYSA-N 466.003 4.150 0 40 JIAB C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)N2CCC(Cc3ccccc3)CC2)C1=O 9491077 VDOXBBFPGKZQQQ-DEOSSOPVSA-N 474.388 4.242 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4ccc(Br)c(C)c4)C3=O)ccc2c1 9491553 DATSXSBSOJKMMM-XMMPIXPASA-N 496.361 4.325 0 40 JIAB C[C@@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1 9519240 NRPJSAXMJQNAOH-PYUISTEWSA-N 461.953 4.051 0 40 JIAB Cc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1C 9526122 HMDJKWJDPRJCGF-UHFFFAOYSA-N 459.896 4.350 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 9616605 XVCZTKULZUMTDM-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2OC)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 9638027 RJCGSQQSTYEZMB-HSZRJFAPSA-N 498.543 4.294 0 40 JIAB COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4cccc(Cl)c4C)c(C)n3n2)cc1 9808971 VTMYPGZHTPHVPW-UHFFFAOYSA-N 483.981 4.034 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc(F)c(F)c4)C3=O)[C@H](c3ccco3)C2)cc1 9861447 BNTMPMCAYZORMB-HFZDXXHNSA-N 492.482 4.011 0 40 JIAB O=C(CSc1nccn1-c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9866383 ADDRGBOOCNGRHK-UHFFFAOYSA-N 495.001 4.180 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N[C@@H](C)c3cc4ccccc4o3)nnc2N2CCOCC2)cc1 9876038 GAWZQYFVEJWNDF-SFHVURJKSA-N 477.590 4.128 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 9884481 WYYRZWSZSANRLQ-UHFFFAOYSA-N 462.560 4.237 0 40 JIAB CSc1ccccc1NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 10077653 PJWISJMZQACLQR-UHFFFAOYSA-N 452.907 4.485 0 40 JIAB NC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccccc1-c1ccccc1)c1ccc(Cl)cc1 10213500 OJHOJAXLSSZXND-NRFANRHFSA-N 451.910 4.288 0 40 JIAB O=C(NCc1cccc(NC(=O)C2CC2)c1)c1cc(Br)cc(Br)c1O 10767231 PBTSFSUSITUMDA-UHFFFAOYSA-N 468.145 4.196 0 40 JIAB Cc1ccccc1SCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 11325134 KIECCYUKWKEFGV-UHFFFAOYSA-N 470.572 4.298 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)N3CCCC[C@H]3CC)n(C[C@@H]3CCCO3)c(=O)c12 11772346 HRLDVFWYIHSPNL-SJORKVTESA-N 463.669 4.391 0 40 JIAB Cc1c(CC(=O)N[C@H](C)C(=O)O)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12 11865593 GUICNLYAINWSET-GFCCVEGCSA-N 484.302 4.409 0 40 JIAB biogenic CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)cc2)cc1 12521102 QDBVDKRILFNIJA-DEOSSOPVSA-N 497.617 4.436 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)N[C@@H](CC(=O)OC(C)C)c3ccccc3Cl)c(C)n2n1 12577839 KQXFCPLEJFRWDF-IBGZPJMESA-N 490.029 4.248 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1cccs1 12594965 IFVDMTAPDPJHNN-QFIPXVFZSA-N 473.554 4.074 0 40 JIAB COc1cc(C(=O)N[C@@H]2CCOc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1 12647744 YQJCGOSZHGBIBN-HXUWFJFHSA-N 450.466 4.105 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCc1nnc(-c2cccs2)o1 12677526 NTXVUJQTGJJMQB-FMIVXFBMSA-N 473.576 4.119 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)c1 12714317 WGBHROXCKPAUQW-RUZDIDTESA-N 489.551 4.268 0 40 JIAB CCc1cccc(-n2c(SCC(=O)N(C)Cc3ccc(C)cc3C)nnc2N2CCOCC2)c1 12767173 JCSNBXGEDHHAGY-UHFFFAOYSA-N 479.650 4.034 0 40 JIAB CCCOc1ccc2ccccc2c1CN(C)S(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 12767513 FHBQBBZIJDRRKO-UHFFFAOYSA-N 456.564 4.416 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)c1cc(Br)ccc1Br 12913008 AIRJDYDKFXNIFT-UHFFFAOYSA-N 485.201 4.218 0 40 JIAB CN(C)[C@@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 12921128 PSRUNSSGEZURPV-IBGZPJMESA-N 454.924 4.389 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)c1C 12974548 YSGDYMUPGRWADZ-UHFFFAOYSA-N 455.584 4.009 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1cccc(OC)c1 13032155 WSAKYASBMFKUHT-VWLOTQADSA-N 489.576 4.421 0 40 JIAB CCOc1cc(/C=C2\N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C 13096053 MFATYFBVJATDSM-JAIQZWGSSA-N 494.544 4.183 0 40 JIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 13141273 MHRCYOBBJYMHMQ-DHZHZOJOSA-N 474.504 4.405 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)ccc2[nH]c1=O 13494475 OQJHVQBSYUQFSR-JOCHJYFZSA-N 488.592 4.460 0 40 JIAB CCOCCCNC(=S)N(Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 13502652 GQHQJAIBOYCFCW-UHFFFAOYSA-N 470.664 4.167 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1F 13506092 CGUFEDGUPRCCDJ-QHCPKHFHSA-N 483.565 4.352 0 40 JIAB CCCn1c(C)cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)c1C 13525510 HWBCZSLZYUILKP-QZTJIDSGSA-N 474.623 4.221 0 40 JIAB O=C(NCc1ccccc1Cl)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13679410 LLXSPERTONVJHW-NRFANRHFSA-N 477.369 4.266 0 40 JIAB O=C(N[C@]1(C(F)(F)F)N=C(O)N(c2ccccc2Cl)C1=O)c1cccc(C(F)(F)F)c1 13811559 JSYOGEQQLWBROF-INIZCTEOSA-N 465.737 4.308 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1F 14246884 LBKVVQNIRZNGMP-HNNXBMFYSA-N 498.502 4.270 0 40 JIAB COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c(F)c1F 14291011 QFBBFCQVXYURCN-UHFFFAOYSA-N 477.414 4.059 0 40 JIAB O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 15721806 ZLLLIQSZNKOVSQ-UIOOFZCWSA-N 484.552 4.212 0 40 JIAB in-vitro O=C(Nc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 15906643 RCHTTZGUWMPQJD-YDXVBCDDSA-N 480.630 4.306 0 40 JIAB CCCOc1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC 15998487 NVXWNABYAYMTGQ-UHFFFAOYSA-N 466.559 4.488 0 40 JIAB COc1ccccc1N1CCN(c2cc(C)nc3nc(C45CC6CC(CC(C6)C4)C5)nn23)CC1 16283403 QCPWLUPSGJAOPO-UHFFFAOYSA-N 458.610 4.236 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](Sc2nnc(CCC(N)=O)n2CC(C)C)c2ccccc2)c1 17274293 JFGGBYAOWIOCJH-HSZRJFAPSA-N 465.623 4.441 0 40 JIAB CCN(CC)c1ccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccccc3)c2=O)c(C)c1 17288055 WZRPBRCACPNPGH-UHFFFAOYSA-N 481.618 4.091 0 40 JIAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O)c1ccccc1F 19939298 PISYVEUQJVATJO-QHCPKHFHSA-N 455.411 4.303 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 19947600 CSCOOVIKWQOJIV-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 20454969 XRWVYOFALKWMCS-UHFFFAOYSA-N 487.424 4.423 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)N(C)C 21557008 QCMBBZVJSHZSQH-LJQANCHMSA-N 484.950 4.398 0 40 JIAB COc1ccc([C@@H]2CCCN2Cn2nc(N3CCCCC3)n(C[C@@H]3CCCO3)c2=S)c(OC)c1 21997161 UOSCAQRXSDVJGU-UNMCSNQZSA-N 487.670 4.395 0 40 JIAB O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 22029196 ZZFXJOYGYGIKLI-UHFFFAOYSA-N 489.416 4.209 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCCC2)c2ccc(Cl)c(C(F)(F)F)c2)cc1 22278172 DKCNUVXZPWYPJC-UHFFFAOYSA-N 460.905 4.485 0 40 JIAB CCc1ccc(N(C(C)=O)c2nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)cc1 22931463 GATNZFNIJBYRNF-UHFFFAOYSA-N 478.618 4.437 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cc1 24392722 JWSTXORNRUFBMZ-FQEVSTJZSA-N 450.988 4.356 0 40 JIAB COC(=O)C1(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(OC)c2)CCCC1 24979228 DDWUXMSXJJUQQK-WYMLVPIESA-N 475.545 4.172 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@@H](c2ccco2)N(C)C)cc1OC 25045637 YLEIAXUAEJLMAG-NRFANRHFSA-N 460.534 4.182 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N3CCCc4ccccc43)C2=O)cc1C 32736681 KTMHPAFDEBUTGO-NDEPHWFRSA-N 453.542 4.078 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)c(Br)c1 32770756 MHXQOPVIRRWWCA-RYUDHWBXSA-N 458.296 4.025 0 40 JIAB CCc1ccc(NC(=O)c2nnc(COC(=O)c3cc(C4CC4)nc4onc(C)c34)s2)cc1 32922261 BHOHJPHRGMGNGY-UHFFFAOYSA-N 463.519 4.432 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 33672228 XZDKWJMIWXSITM-UHFFFAOYSA-N 455.565 4.052 0 40 JIAB CC[C@H](C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 33936852 AJHYZUBMCDXJAK-SFTDATJTSA-N 478.680 4.405 0 40 JIAB COc1ccc(CN(C[C@@H](C)O)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC 35361948 BEGSCXDXADKEKJ-UKDTUCQJSA-N 457.611 4.201 0 40 JIAB biogenic C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)c1ccc2c(c1)NC(=O)CO2 36397683 SEWXGZZIIIHJJE-CYBMUJFWSA-N 459.531 4.456 0 40 JIAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3ccccc32)n1 38487275 SEAWSYDNLYTMSS-UHFFFAOYSA-N 468.513 4.266 0 40 JIAB O=S(=O)(Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1)c1ccc(OC(F)(F)F)cc1 38670413 BIHFBNQWXNLXFA-UHFFFAOYSA-N 476.440 4.105 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)CCc2nc3ccccc3n2-c2ccccc2)cc1 39996922 BDRBOIIXVPUDFM-SANMLTNESA-N 468.601 4.456 0 40 JIAB COc1cccc(Sc2ccc(N3CCC(C(=O)N4CCN(c5ccccc5)CC4)CC3)nn2)c1 44165905 ZNEHPEUPLOKSJA-UHFFFAOYSA-N 489.645 4.202 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59435506 UNILAZGVGDBHTJ-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB O=C(CCc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2CC2CCCCC2)cc1 67896468 QBFLBORPGVIMNC-SHQCIBLASA-N 450.579 4.099 0 40 JIAB biogenic,in-vitro O=S(c1ccc(I)cc1)c1ccc(I)cc1 90560814 BVNAGZDWGFKCKW-UHFFFAOYSA-N 454.070 4.063 0 40 JIAB CCS(=O)(=O)[C@](Br)(I)C(=O)c1ccc(-c2ccccc2)cc1 96518547 JCBRPUBNFQMKRR-MRXNPFEDSA-N 493.160 4.455 0 40 JIAB Cc1ccc(NC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1Cl 102086705 NVADWSBNDSMZMX-DBGUFNESSA-N 460.961 4.251 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102761115 DKVYRRTUBAJEII-BHIFYINESA-N 450.878 4.105 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C 107755515 JYDPWHLNIIJUGQ-CQSZACIVSA-N 477.512 4.364 0 40 JIAB COc1cc([C@@H]2c3sc(S)nc3S[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)ccc1O 137549693 FKQLECAQAZHINV-XYJFISCASA-N 470.597 4.250 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c2ccccc12 222579281 YRZPIOQSBJBVTG-UHFFFAOYSA-N 480.517 4.411 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccccc1 222869949 XGJYAKZAKHYCOE-SANMLTNESA-N 460.574 4.240 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223330005 NSNNZLDSLPIHHP-UGSOOPFHSA-N 459.395 4.424 0 40 JIAB COc1cc(C)c([C@@H](C)NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1C(C)C 223383895 KWSFCHLBBYBVEX-QGZVFWFLSA-N 456.608 4.466 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 223501828 QYDIWXOHQOKMBN-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NC[C@@H](C)c1ccccc1)S(=O)(=O)c1ccccc1 223509031 LANOCCAXIRFCIO-HXUWFJFHSA-N 452.576 4.119 0 40 JIAB COc1ccc2c(c1)[C@H](NS(=O)(=O)c1cc(Br)ccc1OC)CC(C)(C)O2 223557667 QOBLDBAYEASEJB-OAHLLOKOSA-N 456.358 4.047 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1 223908246 UWYGSBRKRPNVNS-UHFFFAOYSA-N 496.629 4.319 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1cccc(OC(C)C)c1 224085867 XZSKTMNUPCCOOS-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB CC[C@H](C(=O)Nc1ccc(Cc2ccncc2)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224313790 XGUCQICGXLWFRP-XMMPIXPASA-N 451.592 4.473 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 224535147 FSZCXUMERCQGMP-XMSCMFJESA-N 466.559 4.120 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224832825 RZAFAOPARCBONM-HSZRJFAPSA-N 478.058 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1 224863562 MQIHFGHXIRXVEQ-UHFFFAOYSA-N 480.464 4.428 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 224936978 GLNDGUWMWKRBEG-HNNXBMFYSA-N 483.392 4.333 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)s1 225071297 BSKRZAVDZTWNKZ-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225114818 NPFSGCUEBAGFHW-AREMUKBSSA-N 460.574 4.239 0 40 JIAB CC(C)(C)c1ccc(OCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 225185119 BDMNMKGSAQIENC-UHFFFAOYSA-N 495.026 4.099 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(C(C)C)c2)ccc1NS(C)(=O)=O 225446698 SNBISKIAXGJNJU-YADHBBJMSA-N 469.636 4.321 0 40 JIAB Cc1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)nc1 225498721 AQMZSLWUZXQCFR-RPBOFIJWSA-N 468.586 4.187 0 40 JIAB COc1ccc(NC(=O)c2c(N)n(C(=O)c3ccc(OC)c(OC)c3)c3ccccc23)c(OC)c1 226819934 UGIUWSKACMWUMI-UHFFFAOYSA-N 475.501 4.199 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)ccc2nc1O)C[C@H]1CCCO1 253500444 OJIUSQYEHOQGRM-QPPBQGQZSA-N 476.581 4.399 0 40 JIAB CCOc1ccc(S(=O)(=O)NCCCOC(C)C)cc1NC(=O)c1cccc(Cl)c1 408561483 SXLCPRVCDRMKNQ-UHFFFAOYSA-N 454.976 4.084 0 40 JIAB COc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)c(OC)cc1Cl 408591551 JNGDOFNCUCFFNS-NRFANRHFSA-N 488.993 4.194 0 40 JIAB Cn1c(SCC(=O)Nc2cc(Br)ccc2Br)nnc1-c1ccco1 408595063 GFNYECHPVFHTQL-UHFFFAOYSA-N 472.162 4.331 0 40 JIAB C[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1c2cccc3cccc(c23)S1(=O)=O 408630627 VXZJKGZUJFIIJE-INIZCTEOSA-N 489.519 4.105 0 40 JIAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408652812 CZIPUTGLLSDATE-ANQYZOQNSA-N 490.556 4.016 0 40 JIAB Cc1nnc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)s1 408686412 NAWUEJMFSDSRQO-UHFFFAOYSA-N 474.926 4.193 0 40 JIAB CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2 409038430 VJACAAYXTCGVQO-KDSDTBODSA-N 498.604 4.350 0 40 JIAB Cc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409058491 PAASBQXCUOCVBJ-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 409170607 VRSSYYJTWOEWQY-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2CC)cc1 409351979 XPEXXCCLCXAWEY-HXUWFJFHSA-N 479.650 4.441 0 40 JIAB COc1ccc(CCNC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367181 IXFADKKVULTUFN-UHFFFAOYSA-N 472.651 4.303 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccccc3F)CC2)ccc1OCCn1ccnc1C 585271884 PSFJFSUADDYJHX-HHHXNRCGSA-N 483.584 4.214 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(O)nc3)CC2)C(=O)N1 643579543 FVCSHAJHGKXBMO-QHCPKHFHSA-N 479.621 4.346 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 652675 MMCNRIKMWJVEBT-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 664751 UUCYOZMYAACVOI-UHFFFAOYSA-N 452.532 4.281 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)c1 899869 HPBOJWAXECLSNI-FQEVSTJZSA-N 455.559 4.248 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1 900086 IWZRUMGVFGJVAV-UHFFFAOYSA-N 459.531 4.237 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)cc2c1 927960 MLRSMPVFRZLMMW-UHFFFAOYSA-N 450.587 4.363 0 40 JIAB Cc1cccc(N(C(=O)CCCN2C(=O)c3ccccc3C2=O)S(=O)(=O)c2ccccc2)c1C 938792 FDCRBJONIKENMZ-UHFFFAOYSA-N 476.554 4.102 0 40 JIAB CCCSc1nc2sc3c(c2c2nnc(SCC(=O)OC)n12)C[C@](C)(CC)OC3 2399330 ZYIAKQPQXRVCDD-IBGZPJMESA-N 452.627 4.348 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1cccc(OC)c1 2691008 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COc1ccc(Br)cc1C(=O)N/N=C/c1cc(C)n(-c2ccc(CC(=O)O)cc2)c1C 8812792 RDAXLBVSDRTCDP-DHRITJCHSA-N 484.350 4.256 0 40 JIAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4ccc(Cl)cc4)ccn3n2)cc1 9319741 FWRQYDJSVAUHRF-UHFFFAOYSA-N 464.953 4.312 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(Cl)cc2)c1 9405312 JCYYQVUTOUVNTR-UHFFFAOYSA-N 465.966 4.236 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1 9466394 NZEQAECFWODULV-HHHXNRCGSA-N 453.498 4.493 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2nc(C)c(C(C)=O)s2)ccc1OC 9506997 JRORQGYFBXGTKY-UHFFFAOYSA-N 487.603 4.126 0 40 JIAB Cc1ccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cc(=O)n2c1 9515860 BTCYVYIHIDSFTI-IBGZPJMESA-N 467.982 4.386 0 40 JIAB Cc1ccccc1Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O 9519283 OWJYWBBJGVWOQZ-OAHLLOKOSA-N 463.969 4.003 0 40 JIAB CCOc1ccc(-n2c(SCN3C(=O)c4ccccc4C3=O)nnc2-c2cccnc2)cc1 9635611 GVCLXBVOQLQGGI-UHFFFAOYSA-N 457.515 4.074 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)N(C1CC1)[C@@H]1CCS(=O)(=O)C1 9669508 BWIPHTIDJCGEPE-LJQANCHMSA-N 490.050 4.008 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(C)C)OCO2 9815425 ZXNGASXQTSJSDS-IBGZPJMESA-N 451.306 4.318 0 40 JIAB Cc1ccsc1CN(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9862980 GWYNJZGAQNMFKX-UHFFFAOYSA-N 470.060 4.345 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 11041642 SWVMCNRPCZFBOT-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1 11073054 LKZSWISKKBKFOP-VWLOTQADSA-N 465.619 4.485 0 40 JIAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1 11665814 KTPJOOJFXWGLNA-UHFFFAOYSA-N 475.556 4.148 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487193 ZKVHNWXPOSOZQM-AREMUKBSSA-N 485.540 4.310 0 40 JIAB O=C(CSc1nc(Nc2ccccc2)c2ccccc2n1)N1CCN(C(=O)c2ccco2)CC1 12607129 SRTRCKDCDJHQKR-UHFFFAOYSA-N 473.558 4.043 0 40 JIAB Cc1cccc(C([C@@H]2C(=O)c3ccccc3N(C)C2=O)[C@@H]2C(=O)c3ccccc3N(C)C2=O)c1 12749114 HEIZCMBTZRCECF-DNQXCXABSA-N 452.510 4.030 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)c1 12759461 QYOVSVLHTZZJQU-UHFFFAOYSA-N 468.600 4.073 0 40 JIAB COc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3cc(C)ccc3C)sc2C)cc1 12783853 IIKCUSHCCKTAAM-UHFFFAOYSA-N 466.592 4.450 0 40 JIAB COc1ccc(CN(CC(=O)NCC(=O)Nc2ccc(F)cc2)[C@@H](C)Cc2cccs2)cc1 12858658 DSJCEPHUPGAGMW-SFHVURJKSA-N 469.582 4.084 0 40 JIAB O=S(=O)(c1ccccc1Cl)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1 12901512 MORUWIXBYNRKAV-UHFFFAOYSA-N 452.363 4.155 0 40 JIAB CCc1ccc(-c2noc(COC(=O)c3cc(S(=O)(=O)N4CCCC4)ccc3Cl)n2)cc1 12993782 STXJBCQCFWHGCB-UHFFFAOYSA-N 475.954 4.094 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)OCC(=O)Nc3ccc(OC(F)F)cc3)[nH]c(=O)c2c1C 13147720 GGPCCCUYYHYRFZ-GFCCVEGCSA-N 497.545 4.006 0 40 JIAB COc1ccc(-c2nnc([C@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1 13164943 HSPQVWYKKLCCPD-KRWDZBQOSA-N 478.578 4.075 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1nn2c(c1Br)N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 13387839 MTOFFUHPEHLIHS-BFHYXJOUSA-N 473.293 4.215 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)c(OC)c1 13503795 MOZXWLZHTNCRRM-SANMLTNESA-N 492.624 4.116 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 13514532 BVYSTGUMJAZAPF-GOSISDBHSA-N 456.391 4.205 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1)C(=O)NC1CC1 13653491 GAXDHBKGAVEIAG-VFRFXQOFSA-N 483.584 4.193 0 40 JIAB O=C1CS[C@]2(C(=O)N(CN3CCOCC3)c3ccccc32)N1c1ccc(Oc2ccccc2)cc1 15084594 ITENVEDIOUSDEB-HHHXNRCGSA-N 487.581 4.048 0 40 JIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1 16046536 DWWMZSWQXBNTIM-UHFFFAOYSA-N 458.580 4.170 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 16309834 NUMXZNDYTFPUFK-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(F)ccc2F)C1 20017552 IIYSCYJPRJIAFP-ZDUSSCGKSA-N 458.914 4.056 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1OC 20020281 UMLWEKKGPPWFGO-IBGZPJMESA-N 498.601 4.378 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C(=C/c1ccco1)c1ccccc1 20047482 MALCYXPBYCGSRP-LTGZKZEYSA-N 452.532 4.252 0 40 JIAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2)c1 20746116 GHKFQJMVLXTODI-LJQANCHMSA-N 455.312 4.138 0 40 JIAB CN(C(=O)COC(=O)CCC(=O)c1cccs1)[C@@]1(c2ccccc2Cl)CCCCC1=O 21577775 XVOPPYTYWRKSSL-HSZRJFAPSA-N 461.967 4.405 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2ccc(Br)cc2)c2sc3nc(CC)nn3c2O)CC1 22853474 QDWKASAMZXXNDU-KRWDZBQOSA-N 493.427 4.186 0 40 JIAB Cc1ccc(NC(=O)CN2CCN(CCC(=O)Nc3ccccc3Oc3ccccc3)CC2)cc1 22930583 KNFWNLZUDTVDRA-UHFFFAOYSA-N 472.589 4.372 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Sc2nnc(CN3CCCC3)n2Cc2ccccc2)cc1 24083649 INHZAEUBVXOAMK-SFHVURJKSA-N 451.596 4.050 0 40 JIAB CN(C)c1nc(Oc2ccc(=O)n(-c3ccccc3)n2)nc(Oc2ccc(Cl)cc2Cl)n1 28286327 WVHDTTIYHLLMNM-UHFFFAOYSA-N 471.304 4.375 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2Cl)cc1)[C@H]1CCCO1 30531813 MXSIBBOAXHQAKY-OAHLLOKOSA-N 459.749 4.021 0 40 JIAB O=C(Oc1cccc(Br)c1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Cl 32623415 AIAHFLUJMQXDTI-UHFFFAOYSA-N 485.718 4.225 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)Nc3sccc3C(N)=O)cc12 32810189 XSQAMVACMNZMLC-UHFFFAOYSA-N 464.499 4.454 0 40 JIAB C[C@@]1(C(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)Cc2ccccc2C(=O)O1 32904611 ZENDCRYAQQRILC-NDEPHWFRSA-N 451.526 4.386 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@H]2c2ccc(OC)cc2OC)c(OC)c1 35802805 LKCHWBLYNORGKO-QQSVUBKYSA-N 455.551 4.230 0 40 JIAB COc1ccc(Br)cc1C(=O)CCC(=O)O[C@H](C)C(=O)N[C@H](C)c1ccccc1 36805788 XUYYJPMECDIDLS-HUUCEWRRSA-N 462.340 4.230 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 44883682 XXJPQGLJODHDIY-LLVKDONJSA-N 465.786 4.299 0 40 JIAB COc1cccc(Cn2c(SCC(=O)NCc3ccc(C)cc3)nc3ccsc3c2=O)c1 57426161 HYRSVPVPKPBCSO-UHFFFAOYSA-N 465.600 4.232 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N3C[C@@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1 57478626 WLPZWXUKSOSGTD-IYBDPMFKSA-N 457.621 4.112 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)c1 57492370 ILCGYIUPVIYKJF-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 58176718 UDMYTBARMDBGGJ-UHFFFAOYSA-N 477.630 4.120 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c(C)c1 59475284 LVXBSSXEMLIDBI-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CS(=O)(=O)Nc1ccc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)sc2c1 59489743 UEQPGCZEDWPFRL-UHFFFAOYSA-N 461.512 4.417 0 40 JIAB O=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1cccc(CN2CCSCC2)c1 62640152 WTOFRTKIDHSQTJ-UHFFFAOYSA-N 492.670 4.407 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3cccc(Br)c3)n(-c3ccccc3)c(=O)c2[nH]1 67299726 MUTHPEKGTKDAIY-UHFFFAOYSA-N 483.391 4.193 0 40 JIAB O=C(CS(=O)(=O)Nc1ccc(N2CCCCC2)cc1)NCc1ccc(CN2CCCCCC2)cc1 68792813 HQUDIBSBZAHVME-UHFFFAOYSA-N 498.693 4.111 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3cc(-c4ccccc4)n[nH]3)CC2)cc(OCC)c1OCC 98211669 UTXFTHYJXVOYPF-UHFFFAOYSA-N 464.566 4.235 0 40 JIAB Cc1nc(S(=O)(=O)CCCS(=O)(=O)c2ccccc2)n([C@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 109048907 AOVAPDSMHCEHFR-FCIYXJNOSA-N 464.653 4.135 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](OC(=O)OC)C[C@@H]1C[C@H]3O 123339719 RFZCMKPXTUDQSE-WIGNYWIZSA-N 480.642 4.328 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223457379 UXFLMLBKEJOJSW-VWLOTQADSA-N 484.955 4.391 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cc(C)cc(C)c1)S(=O)(=O)c1ccc(C)cc1 224061263 YRLMOCGSLJWQKC-UHFFFAOYSA-N 496.629 4.401 0 40 JIAB Cc1ccccc1CN(C(=O)COc1ccc(Br)cc1)[C@@H](C)C(=O)NCC(C)C 224132042 OEPJMMJQPQXQRN-SFHVURJKSA-N 461.400 4.326 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224308040 DQEBKRGGRMMEIH-NRFANRHFSA-N 467.031 4.377 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccccc1CN1CCCCC1)c1cccc(Cl)c1Cl 224816141 NKNPVOFHMDXREJ-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1ccc(C)cc1)S(C)(=O)=O 225158586 QBZOUXGLENAMFO-GOSISDBHSA-N 461.609 4.136 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1 225503863 PCPAHIWAOJJMIR-DENIHFKCSA-N 456.608 4.286 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C 225642724 JXCUEEIFASDNID-QHCPKHFHSA-N 450.966 4.413 0 40 JIAB CC1=NS(=O)(=O)c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N1CC(C)C 225868085 GGWPRRNGTRMLGC-UHFFFAOYSA-N 453.608 4.365 0 40 JIAB CCCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1 225886321 JTUNIKZNVOUDDG-UHFFFAOYSA-N 458.635 4.298 0 40 JIAB C[C@@H]1C[C@@H](NC(=O)[C@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC(C)(C)C1 244955788 FZWLOOSYXFSHLI-BMFZPTHFSA-N 455.580 4.485 0 40 JIAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253609822 QBYUNVOYXHFVKC-NICBWUMXSA-N 483.715 4.427 0 40 JIAB Cc1ccc(C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1NCc1ccncc1 257251962 JTBBPNHXLTWKCH-MUUNZHRXSA-N 470.573 4.282 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCC(COc3ccc(Cl)cc3)(CC(N)=O)CC2)cc1 257319390 VSFPWWMUHJOYED-UHFFFAOYSA-N 465.015 4.018 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3csc(C)n3)c2)C1 260714968 KVSPQTPEBCLRTF-KRWDZBQOSA-N 489.594 4.306 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)cc1Cl 408562205 YABQUHJTFQFZFY-QGZVFWFLSA-N 450.988 4.313 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(Cl)c1 408623798 PUJNNGIQHYMPFQ-UHFFFAOYSA-N 475.792 4.198 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 408653350 POOZVKYLKNGYJP-ZWQTVMORSA-N 488.971 4.330 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(C(=O)Nc4cc(C(=O)O)ccc4Br)c3)C(=O)[C@H]2C1 408685769 RHQBZJIJAIPOBC-IRXDYDNUSA-N 483.318 4.245 0 40 JIAB Cc1ccc([C@@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409055851 LDLWTTSSDWZJBT-MFWXTLQRSA-O 471.339 4.457 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccccc2)c1 409060536 XCAQAIFGSBDVJR-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@@H]12 409194664 QBQSZUNXFJFJMJ-QHAWAJNXSA-N 495.362 4.188 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 409207134 PNTQNIGVXSCHBU-UHFFFAOYSA-N 464.465 4.201 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409246264 AACVKPHLDMBLEC-WOJGMQOQSA-N 458.898 4.319 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N(CC(=O)O)Cc3ccccc3)cc2)c1C 585120672 AJIULDZQMJCOAT-UHFFFAOYSA-N 494.613 4.126 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3c[nH]c4ncccc34)ccc2C)cc1 614370800 RTVJXTBFTLDBCC-UHFFFAOYSA-N 450.520 4.323 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cc1OCC 642615357 IFDWGJKAYWBJEC-UHFFFAOYSA-N 472.545 4.476 0 40 JIAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCCc4ccc(OC)c(OC)c4)c3n2)cc1 649529 MQVKMMAFLDEQEF-UHFFFAOYSA-N 482.487 4.332 0 40 JIAB Cc1cccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 687410 GUVMQLZZWHNHTJ-CQSZACIVSA-N 477.512 4.364 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2ccccc2N1 812653 KZUBPOZYOBMWMI-UHFFFAOYSA-N 453.527 4.283 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F 941736 MGCBTMJCCDNOAF-OAQYLSRUSA-N 496.441 4.095 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(Br)c1OC 1159101 GBNVRGVNMBDSEG-SXGWCWSVSA-N 495.326 4.280 0 40 JIAB COc1cccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)COC(C)(C)C5)c1 1244560 NRKVQUGMQMXFTK-UHFFFAOYSA-N 469.592 4.238 0 40 JIAB COC[C@H](C)n1c(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc2c1=O 2629327 GZSGVNULAJWNLD-NWDGAFQWSA-N 467.378 4.425 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)Nc1nc2ccccc2s1 2635086 XYPAYVWGTRHLSR-UHFFFAOYSA-N 485.518 4.032 0 40 JIAB Cc1nc2sc3c(c2c(=O)n1NC(=O)c1c(Cl)c(C(F)(F)F)nn1C)CCCCCC3 2779219 AYTCPBDWZCTCPY-UHFFFAOYSA-N 473.908 4.215 0 40 JIAB O=C1COc2ccc(C(=O)COC(=O)CCN3c4ccccc4Sc4ccccc43)cc2N1 3221475 XDJUTDZPVCWEBG-UHFFFAOYSA-N 460.511 4.436 0 40 JIAB COc1ccc(C2=N/C(=C/c3cc(Br)c(OC(C)=O)c(Br)c3)C(=O)O2)cc1 3373085 AVPIMXOEGHTAMG-CXUHLZMHSA-N 495.123 4.490 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3597945 JEZLGFAIIHNJFY-UHFFFAOYSA-N 470.934 4.115 0 40 JIAB CCOc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1 4762235 CJTGHKJZCBBSGG-QFIPXVFZSA-N 478.549 4.151 0 40 JIAB CCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)S2 9239327 SYMOLKBERKWYJM-QZTJIDSGSA-N 463.485 4.266 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)Cc1sc(C)nc1-c1ccc(F)cc1 9245431 DWKLUAUACZDLSN-UHFFFAOYSA-N 469.538 4.059 0 40 JIAB Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1 9285667 CXVDKEROWLRSGL-UHFFFAOYSA-N 459.622 4.360 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(NC4CC4)s3)[C@@H](c3ccco3)C2)cc1 9461624 UQRNTVKODDSXAB-QGZVFWFLSA-N 455.565 4.184 0 40 JIAB O=C(CCc1ccccc1F)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9467572 HKOJRSMBSHPJIK-UHFFFAOYSA-N 470.522 4.359 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1[C@@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1 9469309 YQZHZMSDEBLVMR-HRAATJIYSA-N 474.945 4.115 0 40 JIAB Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9548390 ZXBWBNIKVSGALC-UHFFFAOYSA-N 491.525 4.474 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 9569503 LICRDXRTHKCGLD-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB COc1cc(-c2nnc(SCC(=O)N(C)Cc3c(F)cccc3Cl)o2)cc(OC)c1OC 9632387 QOGKFSHKCJRUKV-UHFFFAOYSA-N 481.933 4.306 0 40 JIAB O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1 9632415 STFCGZMRFFXMPC-UHFFFAOYSA-N 485.587 4.008 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)C(=O)Nc1ccc(Br)cc1 9634567 HMJYEHSUYQGBQY-PBHICJAKSA-N 488.407 4.457 0 40 JIAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)oc2ccc(Cl)cc12 9670922 ITZBMGNVXMMLFO-UHFFFAOYSA-N 453.347 4.195 0 40 JIAB Cc1cc(C)nc(SCc2cc(=O)c(OC(=O)c3ccccc3I)co2)n1 9829238 CWJNPUPCLXVYFD-UHFFFAOYSA-N 494.310 4.163 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2 9877067 BCSPRAYZNBUCFU-UHFFFAOYSA-N 487.532 4.306 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 9882308 CFUWEQBANOZBMR-UHFFFAOYSA-N 473.558 4.199 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)c2n1 9949562 IHQCQNPUYWKARP-OAHLLOKOSA-N 471.406 4.187 0 40 JIAB O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10186955 QTFQYNDQOJLNNQ-HNNXBMFYSA-N 453.998 4.317 0 40 JIAB COC(=O)c1ccc(OC[C@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 12510805 NJNJCNOVAFZEOU-SFHVURJKSA-N 467.572 4.314 0 40 JIAB O=C(CCC(=O)c1ccc(I)cc1)NCCSCc1ccccc1 12746647 GJGMCGJXUSXWIO-UHFFFAOYSA-N 453.345 4.304 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@@H](C(=O)NC[C@@H](c2cccs2)N2CCC(C)CC2)C(C)C)c1 12790909 UDBCJWGSLHGDHB-LADGPHEKSA-N 487.666 4.109 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1 12843111 CKYAHVZNNKNMSA-UHFFFAOYSA-N 457.958 4.058 0 40 JIAB COc1ccccc1CN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12875014 MIBWZNPNBQFEND-RCRUUEGKSA-N 495.579 4.417 0 40 JIAB biogenic CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12892346 LIYXYFZJGDMTLV-UHFFFAOYSA-N 454.880 4.067 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)Sc2ccccc2C(=O)OCC(=O)C(C)(C)C)cc1 12940711 CSPRCUJBZNTYNC-KRWDZBQOSA-N 457.592 4.307 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 12981520 SCUFKZSSSRUBEG-UHFFFAOYSA-N 470.522 4.060 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(C)cc23)sc(C)c1C 13389638 KOASAKIFEJHBRD-UHFFFAOYSA-N 455.565 4.400 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n12)CC[C@@H](C)C3 13499839 LFKJJCODQBBACE-CYBMUJFWSA-N 495.630 4.163 0 40 JIAB COc1ccc(N(C(=O)CCC(=O)Nc2ccccn2)[C@H](C(=O)NC(C)C)c2ccc(C)cc2)cc1 13501417 GMSQZTOAUWZALA-MHZLTWQESA-N 488.588 4.416 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3C)C2)s1 13944595 PALTUDZZBAVFOU-CQSZACIVSA-N 499.980 4.240 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 14069586 LAOSUQLBSWEBIR-UHFFFAOYSA-N 483.977 4.198 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)c1 14071361 VNDAQFSJEIJHFY-DEOSSOPVSA-N 481.618 4.452 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1 14135392 GQIIZOFZKNNAJZ-UHFFFAOYSA-N 473.422 4.116 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCCC1 14388787 YQAXEMSXIZUJRN-INIZCTEOSA-N 450.988 4.404 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 14413161 BPHGKZJWTIVNTQ-UHFFFAOYSA-N 479.602 4.435 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1 15356659 DRCPCRLYEIZBNG-UHFFFAOYSA-N 488.997 4.225 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5ccccn5)n4N)cc3)sc2c1 16756000 SPCDIKGBWUQUMC-UHFFFAOYSA-N 473.587 4.370 0 40 JIAB COc1ccc(CNC(=O)c2cn(Cc3ccc(F)cc3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 16953773 BRWAITRAILLDOC-UHFFFAOYSA-N 482.515 4.265 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4c(F)cccc4F)ccc32)cc1 16954433 JAMJVSMRIIGGCE-UHFFFAOYSA-N 458.486 4.367 0 40 JIAB COc1cccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)N(C)C)c1 18017013 OKORBHRBHPCKSQ-DEOSSOPVSA-N 481.618 4.146 0 40 JIAB O=C(CN1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc23)CC1)Nc1ccccc1Cl 18148467 UWWKKALVDJJRPL-UHFFFAOYSA-N 485.975 4.347 0 40 JIAB CCCn1ccnc1SCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 19052929 VRELAFHRFQDQJX-UHFFFAOYSA-N 454.552 4.293 0 40 JIAB CCN(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)c(C)c1 19929740 OJSRKYQAKJYGDS-UHFFFAOYSA-N 464.893 4.325 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2ccc(O)c(OC)c2)n2c1nc1ccccc12 20675994 CAUZZHNQEUNBQP-FCHUYYIVSA-N 451.523 4.056 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2cccc(Cl)c2)cc1 22233533 JUGLEUCHPKQXDO-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CC[C@@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccc(Cl)cc1 22435797 YRQICMBKYLVDQI-HXUWFJFHSA-N 450.004 4.465 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 22930467 YKTJCKPITUNTRF-OAHLLOKOSA-N 477.462 4.212 0 40 JIAB S=c1n(CN2CCN(Cc3ccsc3)CC2)nc(-c2cccs2)n1C[C@H]1CCCO1 23042810 KEZJLLYQAZWTCL-GOSISDBHSA-N 461.682 4.158 0 40 JIAB CCc1ccc(S(=O)(=O)c2cnc3ccc(C)cc3c2N2CCC3(CC2)OCCO3)cc1 23109718 LAMYWTYRKPFQSP-UHFFFAOYSA-N 452.576 4.282 0 40 JIAB CC(C)c1c(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cnn1-c1cccc(Cl)c1 23110905 ZQZNAPHNWJMNQA-UHFFFAOYSA-N 481.984 4.172 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1 29367533 ASSIUIUJRPKNFQ-UHFFFAOYSA-N 465.575 4.129 0 40 JIAB Cc1cc(CN2CCN(C(=O)c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)CC2)no1 32841677 ZPCAXAOPABRUIS-UHFFFAOYSA-N 462.594 4.096 0 40 JIAB Cc1cc(NC(=O)CSCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)no1 32963845 RNLGHIBDSSHHBV-UHFFFAOYSA-N 456.490 4.303 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(C)cccc3C(C)C)C2)c1 33423199 FOYHJHYKVLXDQB-SFHVURJKSA-N 460.596 4.175 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)cc1OC 33475461 QIXRYIJDRLQOSL-CAOOACKPSA-N 496.335 4.473 0 40 JIAB COc1ccc(C2=NC3(CCN(C)CC3)N=C2SCC(=O)Nc2ccc(F)c(Cl)c2)cc1 35372709 OTQVUOKHRXYSJP-UHFFFAOYSA-N 474.989 4.483 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 36370288 XYSFKTWUFAXQHP-CYFREDJKSA-N 473.639 4.426 0 40 JIAB CC(C)n1cnc2nc(COc3ccccc3NC(=O)c3ccccc3C(F)(F)F)cc(=O)n21 41077147 RFIWZJKYCXQRSQ-UHFFFAOYSA-N 471.439 4.322 0 40 JIAB Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1 41086147 YEQXOBGWIMEEIY-UHFFFAOYSA-N 452.565 4.408 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccccc2C)S(C)(=O)=O)cc1 44850016 MWMJZBIOTXPFMX-NLFFAJNJSA-N 466.603 4.454 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 44875070 RHWVLYBJEGFYME-HSZRJFAPSA-N 478.058 4.187 0 40 JIAB COc1cc(NC(=O)c2cnn(-c3cc(F)cc(F)c3)c2-n2cccc2)cc(OC)c1OC 49544012 GTNBSBDUGLRMTI-UHFFFAOYSA-N 454.433 4.219 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CC=C(c4ccc(O)cc4)CC3)[C@@H](c3ccco3)C2)cc1 58162157 RGADPXUFYDGLFU-RUZDIDTESA-N 457.530 4.461 0 40 JIAB O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nc(-c2ccccc2OC(F)F)n[nH]1 62630655 UDKUCKWJZYCOLS-UHFFFAOYSA-N 491.454 4.241 0 40 JIAB O=C(N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)C1(c2ccc(Cl)cc2)CCOCC1 71824176 DXRUBACNZVYTMH-UHFFFAOYSA-N 499.032 4.075 0 40 JIAB O=C(Cn1cnc2sccc2c1=O)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 96871521 ANYJZCLNZUHBBB-ZOWOCMEMSA-N 460.515 4.467 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)F)cc4)[C@H]3C2=O)cc1 102864831 NIFZWSXERABNCS-BHIFYINESA-N 466.440 4.348 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCc1ccccc1F 205781921 ZSUKRAVLBAKWSF-RGVLZGJSSA-N 459.495 4.401 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(Cl)cc1 222868085 PVZDWWRZBFAWOA-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223519430 YYCLIABPAKBTDU-DNQXCXABSA-N 469.570 4.227 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCC4)c3)s2)cc1 223762444 PIFPPXXJMCKTRX-UHFFFAOYSA-N 493.010 4.294 0 40 JIAB CC(C)c1ccc(OCC(=O)NCc2cccc(CN3CCOCC3)c2)c(Br)c1 224732733 CNRVVPGNOBILKZ-UHFFFAOYSA-N 461.400 4.100 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O 225013594 UHEAJYYBTCJQDY-UHFFFAOYSA-N 493.629 4.359 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 225259469 TVCZLSMQFWGQBE-QGZVFWFLSA-N 489.410 4.444 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OCC 225527539 BUPPDXNXTHSSJI-PZJWPPBQSA-N 474.623 4.071 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NC(C)C)cc1 225676936 WXGINFQIDACJKF-QGZVFWFLSA-N 477.399 4.087 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3sc4c(c3C(=O)OC)CCCC4)ccc21 225726108 JGKZQJWRNHPEMA-UHFFFAOYSA-N 466.606 4.001 0 40 JIAB O=C1CCC[C@H]2[C@H](CCN2C(=O)c2cccc(Oc3ncccn3)c2)N1Cc1ccc(F)cc1 257296880 REUOHZBNKWTPDV-GOTSBHOMSA-N 460.509 4.204 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OCC)c(NC(=O)OCC)c2)cc1 408585069 BTVRXSAOMBROGW-UHFFFAOYSA-N 464.540 4.411 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(SC)c3)cc2)c1 408604170 LGFBQVYDNHVSKC-UHFFFAOYSA-N 458.561 4.235 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408704637 QTDGVLGRJSIOPO-KRWDZBQOSA-N 484.599 4.402 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC3=S=C(c4ccc(C)cc4)N=N3)cc2)cc1 408717960 GKDHEWHFSUDZQG-UHFFFAOYSA-N 494.598 4.023 0 40 JIAB CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409060474 VWOHIGSAPHBCQM-UHFFFAOYSA-N 460.943 4.048 0 40 JIAB O=C(O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409140768 SILZUGPJQAPSBN-LZYBPNLTSA-N 466.284 4.288 0 40 JIAB Cn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 409159356 ZNKDFXVHYZUMKP-UHFFFAOYSA-N 497.930 4.077 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2c(C)cccc2C)C1=O 409160133 SROTXYAASASHIB-VXLYETTFSA-N 456.520 4.004 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3C(F)(F)F)CC2=O)cc1 409163278 OSMGTPPLWQSXMZ-HNNXBMFYSA-N 464.440 4.027 0 40 JIAB CCOc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)c1 409340252 SVGQJEPGOUELQF-ZDLGFXPLSA-N 474.922 4.200 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3Cl)n2C)n1 409344823 JOWCXJJLPARJEW-SNVBAGLBSA-N 485.422 4.109 0 40 JIAB COc1ccc(C(=O)CSc2nnc([C@@H](NC(=O)c3ccc(C)cc3)C(C)C)n2C)cc1 409350020 WYHUFGLPQBAYMK-NRFANRHFSA-N 452.580 4.234 0 40 JIAB Cc1ccc(NC(SCC(=O)Nc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 409379456 XVENQMVFMFHZRI-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB COc1ccccc1CNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC 409391323 NBDJNIQECMQQRS-UHFFFAOYSA-N 482.602 4.141 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc(OC)c1O 524731369 UMTCENODYVBYOI-MRXNPFEDSA-N 454.862 4.440 0 40 JIAB biogenic C[C@H](NC(=O)C(=O)N[C@H](C)c1nc2ccccc2n1C(F)F)c1nc2ccccc2n1C(F)F 556286719 OOGIHFBXXVYYEQ-TXEJJXNPSA-N 476.434 4.231 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CC[C@@H]2CCCO2)Cc2cc(F)c(F)cc21 643581264 HZUPOPBCNKKNRG-NRFANRHFSA-N 479.612 4.500 0 40 JIAB O=C(O)CN1CCOC[C@H](Cc2ccnc(Nc3ncc(-c4ccc(Cl)cc4)s3)c2)C1 2037853953 MHVDZOIATGELHL-MRXNPFEDSA-N 458.971 4.178 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3cccn3)Cc3ccccc31)N2CC 2037940865 XFXBYHILFXAEET-RPWUZVMVSA-N 465.642 4.082 0 40 JIAB Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1-c1ccc(Br)cc1 2290742 QEXIZNZMEPIDIM-UHFFFAOYSA-N 462.307 4.441 0 40 JIAB CSc1nc(N2CCNCC2)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2442716 RMUAPQVEOJVMCC-UHFFFAOYSA-N 457.669 4.421 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc([C@@H](CC)N(C)C)n1Cc1ccccc1 2623561 CYPUQNRGVYACOD-HXUWFJFHSA-N 453.612 4.469 0 40 JIAB O=C(CSc1ncccc1C(=O)N[C@H]1CCCc2ccccc21)Nc1ccc2c(c1)OCO2 3321178 SJKPSZCWWHZFEE-FQEVSTJZSA-N 461.543 4.349 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(SC)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 6227267 NSVNHXLEBVZZHE-UBXANZILSA-N 485.030 4.174 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2ccc(C)cc2[nH]c1=O 6282035 HORFYQIPEJANAG-UHFFFAOYSA-N 472.570 4.417 0 40 JIAB COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=S)Nc3ccccc3)n(C)n2)cc1OC 8635523 ZRHFPNXYEBYADY-BWAGFHJFSA-N 491.661 4.269 0 40 JIAB biogenic,in-vitro CCCCOc1cccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)c1 8673541 XLZVPIJUJDJKLP-MRXNPFEDSA-N 470.385 4.051 0 40 JIAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c(C)n1Cc1ccco1 8882517 CDEFGJMWVASTHZ-UHFFFAOYSA-N 463.317 4.209 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1ccc(I)cc1 8895035 ZUAJIIBSKVQZKZ-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB C[C@@H](OC(=O)c1cc2c(s1)CCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9069882 FMHHBBPXARYIHW-CQSZACIVSA-N 497.038 4.249 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2nnc(-c3ccco3)n2CC(C)C)c(=O)n(-c2ccccc2)n1C 9128551 ZZLLFSJLPMZUJO-KRWDZBQOSA-N 480.594 4.111 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 9137774 KHJQVEMLSSPMAM-ZECSIRQKSA-N 494.592 4.056 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCC[C@@H]2CCCC[C@@H]21 9205703 XBXRSZBQNOVJND-CPJSRVTESA-N 485.625 4.131 0 40 JIAB COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)c(OC)cc1NC(=O)c1ccccc1 9223836 OFVVNMTVWOOFPD-KRWDZBQOSA-N 477.492 4.087 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C(=O)Nc4ccccc4C)c3)cc2C1=O 9371725 KKBQEEYBZSFOMM-UHFFFAOYSA-N 471.513 4.132 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9380033 RZXVXBJKNXVFPO-YCAMKHIRSA-N 469.928 4.369 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(Cl)cc1Cl 9398237 PISVEQRPPYFLKS-UHFFFAOYSA-N 468.340 4.105 0 40 JIAB CN(c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1cccs1 9534967 NBQLZTTWIDLRBB-NRFANRHFSA-N 456.589 4.146 0 40 JIAB CC(C)(C)NC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1 9585280 HTZWSTXKGDOLNY-UHFFFAOYSA-N 457.987 4.363 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc(Br)cc2)s1)Nc1cccc(F)c1 9600022 UPJYGVDIDVKJOG-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2SC)c2ccc(F)cc2)cc1OC 9601295 WNWOHPLCWWFHGZ-UHFFFAOYSA-N 490.578 4.399 0 40 JIAB Cc1nc2cc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)ccc2n1-c1ccccc1 9630691 LRHXTFVXGBNRNR-UHFFFAOYSA-N 468.513 4.255 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc([C@H](CC)N(C)C)n1Cc1ccccc1 9671320 FALVIFFNQRLHSH-NRFANRHFSA-N 481.622 4.247 0 40 JIAB COc1ccc(C(=O)NC[C@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 9741396 ZYVJHFPTQRPAPH-HXUWFJFHSA-N 465.980 4.364 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)n(-c2ccccc2)n1 9789050 ODDIIMABHIJNBF-MRXNPFEDSA-N 472.640 4.343 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)COc3ccccc3)n2)cc1 9948473 DOPXXIGRUZUVSR-UHFFFAOYSA-N 473.533 4.239 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 10128480 WYLNWOFGCDATEU-OAQYLSRUSA-N 463.386 4.199 0 40 JIAB COc1cc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc(OC)c1O 10353183 YRFYTBVQTDDIAB-NRFANRHFSA-N 480.546 4.054 0 40 JIAB CCc1c(C)sc2nc(S[C@@H](C)C(=O)NC3CCCCC3)n(C[C@H]3CCCO3)c(=O)c12 11769761 LEHBSTKLVGJYQF-DOTOQJQBSA-N 463.669 4.437 0 40 JIAB CC1(C)Cc2c(c(-c3ccco3)nc3oc4c(=O)n(CC(=O)Nc5ccccc5)cnc4c23)CO1 12324338 CXZMSMYVKGJHFR-UHFFFAOYSA-N 470.485 4.288 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 12532379 QPIAALBRLDDQQW-SPLQCWDRSA-N 489.465 4.329 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc3n2CCCCC3)cc1 12567631 IAIZKXVJLYYJAC-UHFFFAOYSA-N 465.579 4.386 0 40 JIAB O=C(OCc1nnc(-c2ccccc2Cl)o1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 12567929 WIOWUEUQKBGOJD-JTSKRJEESA-N 455.923 4.024 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)NC3CCC(C)CC3)nc2c1 12584757 ILLJVYGLPRDWGI-UHFFFAOYSA-N 489.619 4.424 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12594252 TUWBXMXEUSNBDV-UHFFFAOYSA-N 495.935 4.118 0 40 JIAB O=C(Nc1cccc2c1C(=O)NC2)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1 12605769 POBPZSAFUWTVMC-UHFFFAOYSA-N 476.341 4.290 0 40 JIAB O=C(OCc1nc2scc(-c3ccco3)c2c(=O)[nH]1)C1CCN(C(=O)Nc2ccccc2)CC1 12617219 OCADXAMHFAAOCZ-UHFFFAOYSA-N 478.530 4.232 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2SCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1 12627642 DMQRXBSTHDXALZ-QFIPXVFZSA-N 495.670 4.426 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 12644351 MDLFJGYDPNOTOE-UHFFFAOYSA-N 462.472 4.133 0 40 JIAB CCN(CC)C(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 12657171 WEZGTTICSWUZNC-UYILMLCMSA-N 493.735 4.149 0 40 JIAB biogenic Cc1nc(C2CC2)[nH]c(=O)c1C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12739282 LZPQWKDIMOZJEW-UHFFFAOYSA-N 456.424 4.479 0 40 JIAB Cn1c(SCC(=O)NCC2(N3CCOCC3)CCCCC2)nnc1-c1ccc(C(C)(C)C)cc1 12781798 QWYTZGUCGHPWGI-UHFFFAOYSA-N 485.698 4.023 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 12788501 XCBXSHYQGCWKGZ-UHFFFAOYSA-N 473.373 4.250 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2SCC(F)(F)F)c1 12849629 VZXPPEZGETXWFD-UHFFFAOYSA-N 452.907 4.497 0 40 JIAB O=C(OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2)c1cccc(N2CCCS2(=O)=O)c1 12889696 HJRNBYBALTUGIM-RUZDIDTESA-N 483.517 4.330 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)cc1C 13031186 DVRLFFMQQNJHGB-MHZLTWQESA-N 484.604 4.380 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCN(c2ccccc2C)CC1 13075211 SDUHOQWHJVMGAA-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)c2ccc(F)cc2)ccc1Cl)c1cccs1 13115011 FEBMGTRYBNJWIJ-FQEVSTJZSA-N 496.029 4.398 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1C 13506706 JKZCGBJECKKMFX-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507560 PLIPCUUMMTXBPM-VWLOTQADSA-N 477.561 4.388 0 40 JIAB O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 13682928 WWQYQWMBBPEULO-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB COC(=O)C[C@H](NC(=O)c1cc(C)nc2c1cnn2C(C)C)c1ccc(Br)cc1 14397632 JAEQPRANGSZHSX-SFHVURJKSA-N 459.344 4.117 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)c1 14400420 FWSGEAOPGMLRBL-HNNXBMFYSA-N 474.510 4.050 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C(=O)NCCCOc2cccc(C)c2)cc1 16277589 OKGAVHBJGWJBEE-UHFFFAOYSA-N 454.548 4.003 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccccc3)no2)c1=O 16840304 RVVNCOXXIRZKGH-UHFFFAOYSA-N 464.909 4.483 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 20010414 CDXDQYWSCYVLFR-NRFANRHFSA-N 466.603 4.114 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 20481204 SJLPGFVXPGVVJI-DOTOQJQBSA-N 485.433 4.421 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20491455 KZBNGZMXAMBDPF-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccc(Cl)cc4)no3)cn(CC(=O)NCCC(C)C)c2n1 21654948 CCQZFRMDKZUEFQ-UHFFFAOYSA-N 465.941 4.238 0 40 JIAB COc1cccc(-n2c(C)c(C)c3c2ncn2nc([C@@H](C)N4C(=O)c5ccccc5C4=O)nc32)c1 21801304 DFNQSEPVRHBBEE-MRXNPFEDSA-N 466.501 4.051 0 40 JIAB CCN(CCCNC(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1)c1ccccc1 21939310 XXVSDLNLZCFYBT-KRWDZBQOSA-N 458.653 4.256 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(Oc2ccccc2)cc1 22339129 LVIBCRRLYOKHIM-XMMPIXPASA-N 450.560 4.439 0 40 JIAB C[C@H](O)CNCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 23469528 XVGCHOGQOGQIAQ-ZDUSSCGKSA-N 462.215 4.395 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1 23968656 GPTBZLSVVQUSRK-UHFFFAOYSA-N 499.640 4.262 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCN(Cc3ccsc3)CC2)cs1 23990270 PERHROPUMAUUFG-BQYQJAHWSA-N 452.605 4.247 0 40 JIAB O=c1[nH]c(CN2CCN(Cc3ccc(-n4cccn4)cc3)CC2)nc2scc(-c3cccs3)c12 26469218 PMHQINXTUFCUAH-UHFFFAOYSA-N 488.642 4.217 0 40 JIAB COc1ccccc1C(=O)N1c2ccccc2NC(=O)[C@H]1CC(=O)Nc1ccc(Br)cc1 27025267 IRZRAOWFVWYPCQ-HXUWFJFHSA-N 494.345 4.454 0 40 JIAB O=C(COc1ccccc1Br)Nc1nc2ccccc2n1CCN1CCCCC1 28227887 MSXLQFMUPNVGSX-UHFFFAOYSA-N 457.372 4.302 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1 32125081 CIGQPCAMKXPRIM-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 33019314 GLKGXHHESGCNKZ-QHCPKHFHSA-N 477.630 4.065 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)C[C@@H]3C)cc1 33089222 ZKCXPUCFDAVNRX-LBPRGKRZSA-N 455.308 4.310 0 40 JIAB Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCN(CC(=O)NC(C)C)CC1 34891232 RFPZFQGYHLSZRU-UHFFFAOYSA-N 464.997 4.146 0 40 JIAB O=C(O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 35668682 XXGSALIAWCITSV-UHFFFAOYSA-N 453.141 4.031 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(F)c(F)c3)CC2)c1 38487418 LCKSGXWFULAYLE-UHFFFAOYSA-N 477.558 4.098 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2c(=O)n1CCc1ccccc1 38652330 VWHBJTQZGBAXGS-UHFFFAOYSA-N 489.329 4.412 0 40 JIAB C[C@H]1C[C@@H](C)CN(C2CCN(C(=O)c3ccc4c(=O)n5c(nc4c3)CCCCCC5)CC2)C1 40135633 KDXGGWVUSRDKKX-BGYRXZFFSA-N 450.627 4.096 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@@H]3CCCN4CCCC[C@H]34)C(C)=O)CCCC2)cc(OC)c1 43883955 XWUPNWHVGPCUMK-GBXCKJPGSA-N 457.615 4.068 0 40 JIAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 44883905 ZBPUVKRUQJHPMF-UHFFFAOYSA-N 479.042 4.030 0 40 JIAB O=C(CN1CCN(c2ccc(O)cc2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 57293299 AHJSDLDLWHKXHJ-QHCPKHFHSA-N 464.953 4.139 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccc(C)cc4C)cc3)CC2)cc1 57317203 LDXJIYUCEFFMAL-UHFFFAOYSA-N 473.573 4.292 0 40 JIAB CCc1cc(C(F)(F)F)n2nc([C@@H]3CCN(C(=O)c4cc5c(OC)cccc5[nH]4)C3)cc2n1 57774639 MPWWUQMPZMCRSO-CYBMUJFWSA-N 457.456 4.430 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2cccc(Cl)c2)cc1 59475266 IQLPFFCYELQWCB-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccc(OC)c(-c2csc3ncc(C(=O)NCc4ccccc4Cl)c(=O)n23)c1 64788038 ISQOOSBIYVJKFC-UHFFFAOYSA-N 455.923 4.024 0 40 JIAB Cc1c(C(=O)NCc2ccc(F)cc2F)cnn1-c1ccc(-c2nc(C(C)(C)C)no2)cn1 71768649 XOJAIRIHCDTBRG-UHFFFAOYSA-N 452.465 4.131 0 40 JIAB Cc1cccc(Cn2cccc(C(=O)N3CCC[C@H](c4nc(-c5cccc(F)c5)no4)C3)c2=O)c1 84210735 YLSNBHHSRCPRTM-NRFANRHFSA-N 472.520 4.414 0 40 JIAB CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100556828 NJNHMQHWMOVCTF-ZULIPRJHSA-N 457.548 4.415 0 40 JIAB CSCC[C@@H](C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101404804 OIDLCJDRZVEWIA-NSHGMRRFSA-N 482.631 4.298 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 113946715 GLNKTSSNMIBSPO-GOSISDBHSA-N 485.581 4.138 0 40 JIAB Cc1nccn1-c1ccc(CNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 216422914 KCLQBXCTROGKQG-UHFFFAOYSA-N 492.576 4.216 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccccc1Cl 222884939 SFDUWOHVMCXLBQ-XMMPIXPASA-N 450.966 4.277 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br 223227099 AVFDLDONTRGXCN-QGZVFWFLSA-N 471.754 4.174 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2ccccc2Cl)cc1 223562902 UZDYJUNNKSMBRA-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)cc1 223948673 BIJPLXXIGYHWSR-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H]1CC(C)(C)Oc2cc(C)ccc21 223986894 FHDMDGWLOYLAML-JOCHJYFZSA-N 486.634 4.139 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1OC 224288321 UKSRFAMUBJZBAT-XMMPIXPASA-N 478.564 4.379 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)COc3ccc(I)cc3)ccc21 225168638 NZEAFFYFZQAZHW-UHFFFAOYSA-N 468.316 4.266 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1 225444756 VSYALGVUQDTKPT-ZWKOTPCHSA-N 461.400 4.202 0 40 JIAB CC1CCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)CC1 226014840 BILFNIIANPYPOJ-IBGZPJMESA-N 496.681 4.350 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccccc2)cc1C 226060852 OBXPIFBFMURODO-UHFFFAOYSA-N 466.603 4.209 0 40 JIAB COc1ccc(-c2nccc([C@H]3CCCN3C(=O)C(C)(C)NC(=O)c3ccccc3F)n2)cc1 257288452 PUFYNFXAKHWKLI-JOCHJYFZSA-N 462.525 4.163 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H]3CC(C)(C)Oc4ccc(C)cc43)C2)cc1 260901834 OLHIYFHPCHRTSQ-KNQAVFIVSA-N 456.608 4.123 0 40 JIAB Cc1nnc(S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)O)o1 408633404 YEYVNVRKLDVZRA-GRSHGNNSSA-N 452.467 4.328 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)c1 409062065 MTBNPLJRWPWGPD-GWLUTCJNSA-O 497.800 4.427 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1 409151269 AUQYZZQDUCJUES-VCHYOVAHSA-N 474.922 4.200 0 40 JIAB COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1cccc(F)c1 409210673 GDEVZNDJMJMRTH-CIAFOILYSA-N 493.466 4.084 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc(I)c1OCC 409237522 XFVUKPLZERETGN-RVDMUPIBSA-N 491.347 4.161 0 40 JIAB O=C(N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 519075051 JRCMKOCSAYIEGN-WRUQEBNYSA-N 452.620 4.181 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cc(C)cn1 585272787 WWDULEMAVNYQSL-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB CN1CCCCCCCCO[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]2Oc2ccccc2C1=O 643582341 TXAWRAOJGWLMCV-CLJLJLNGSA-N 464.606 4.330 0 40 JIAB CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3n2)cc1 678757 VZMZIWINMCJWNC-UHFFFAOYSA-N 462.506 4.406 0 40 JIAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(F)cc1 1440514 KZEIXHHGTMSCQG-QFIPXVFZSA-N 465.525 4.492 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)cc1 2093594 JNICWLUKFOTQGL-LSYYVWMOSA-N 465.553 4.104 0 40 JIAB biogenic CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccsc3)c2=O)=N1 2183738 SSTIKFREZBPLRI-VLOXRPPESA-N 475.570 4.075 0 40 JIAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 2413187 ZTYJOXNXELGGPE-UHFFFAOYSA-N 465.513 4.247 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccc(C(=O)OC)cc2)s1 2415564 NQICCPBEZQZKHG-GOSISDBHSA-N 481.917 4.397 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(N2CCOCC2)cc1)c1ccccc1 3222237 WXNHKTZCPCASFP-UHFFFAOYSA-N 461.547 4.011 0 40 JIAB CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(F)cc3)c2)C1 3228502 QQDTZUXCYSNOPB-CJFMBICVSA-N 473.566 4.455 0 40 JIAB COc1cccc(NC(=O)CSc2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3o2)c1 3269558 YWQGWQJVUWTJLR-UHFFFAOYSA-N 499.570 4.377 0 40 JIAB CC(C)n1nc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c2ccccc2c1=O 3308552 NBFZVAVKXSOVIL-UHFFFAOYSA-N 460.456 4.085 0 40 JIAB O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3428244 KNVWNVUSHYGGNK-UHFFFAOYSA-N 498.004 4.180 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 3503023 CVCZGJHKXWYMFQ-HUUCEWRRSA-N 454.910 4.087 0 40 JIAB O=C(Nc1ccc(C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1)c1cccc(Cl)c1 8607137 VVBXBKQFSXMIPP-UHFFFAOYSA-N 480.933 4.291 0 40 JIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 8825445 GNSCHVFWFYRZKU-UHFFFAOYSA-N 462.587 4.450 0 40 JIAB COc1ccc(CNC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 8852355 WPOGZLMJDGDJMJ-UHFFFAOYSA-N 461.996 4.395 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCC(C(N)=O)CC2)nnc1-c1ccc(C(C)(C)C)cc1 8860831 IBTHALBUYBZLMY-UHFFFAOYSA-N 491.661 4.356 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cnn(-c4ccccc4)c3)o2)c1 9054146 ORSBIZAIGHNUES-UHFFFAOYSA-N 469.592 4.245 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1 9064534 LKCUBPIRQYTTEP-UHFFFAOYSA-N 452.565 4.077 0 40 JIAB O=C1c2ccccc2C(=O)N1CC(=O)N(Cc1cccnc1)c1nc2ccc(Cl)cc2s1 9241772 DENBXCBJXGENNQ-UHFFFAOYSA-N 462.918 4.174 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccccc2Oc2ccccc2)C1=O 9256397 KBQCEUWEABLMPX-MHZLTWQESA-N 487.512 4.046 0 40 JIAB COc1ccc2c(c1)CCc1cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCO4)sc1-2 9283276 JKHTZIYPCARTHZ-CYBMUJFWSA-N 451.500 4.435 0 40 JIAB CCn1c(COc2ccc(C)cc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303723 DFLIXTHBGMWTOE-MRXNPFEDSA-N 454.552 4.342 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 9397257 FWLBJRBDOQEWCF-ZDGAQAAHSA-N 485.609 4.403 0 40 JIAB CCCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2cc(C)ccc2C)cn3CC)CC1 9435457 BNTRKEBSOSXSQL-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccccc1Cl 9569491 XLBALCPOXAHIAS-UHFFFAOYSA-N 462.980 4.282 0 40 JIAB CN(Cc1ccccc1Cl)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 9579444 LNHCPTAKZBVZBN-NRFANRHFSA-N 499.036 4.425 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)COc3ccc(Br)cc3)c2)cc1 9583502 VZFBMBBQYMOYHG-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB COc1cccc(NC(=O)[C@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)c2ccccc2)c1 9640787 BPUMOPMEEYNMNR-HSZRJFAPSA-N 483.615 4.347 0 40 JIAB O=C(Nc1ccc(F)cc1)[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccccc1 9640943 IOBTXLPKMXQJSD-QFIPXVFZSA-N 471.579 4.477 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3sc4c(c3c2=O)CCC4)cc1 9664282 QGVRQTFUPOBSQW-UHFFFAOYSA-N 482.587 4.362 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 9914089 UPRUFTLXEVBVNW-UHFFFAOYSA-N 450.925 4.226 0 40 JIAB O=C(CSc1ncccc1C(=O)N1CC=C(c2ccccc2)CC1)Nc1ccc2c(c1)OCO2 10024679 HUGKLTSFUPFJLQ-UHFFFAOYSA-N 473.554 4.471 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 10110964 ULQCMUGXMGIUEY-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)cc1 10128295 YKTMHXSGPRKRJV-NRFANRHFSA-N 473.392 4.286 0 40 JIAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)ccn3n2)cc1 10273940 PVDTXJSRQBDQPC-UHFFFAOYSA-N 476.842 4.483 0 40 JIAB COCCCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)cc1 11055069 YIOIZLYFCHPBNQ-UHFFFAOYSA-N 494.919 4.033 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 12268377 OQPRHUMUEJKIRH-QHCPKHFHSA-N 454.617 4.363 0 40 JIAB COc1ccc([C@@H]2C[C@@H]3C[C@@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CCN3C2)cc1 12660251 VEJCWCSDKURLNQ-WMQCIHAUSA-N 455.551 4.146 0 40 JIAB biogenic Cc1cccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)c1C 12735223 ARAPWDMIQWUHFR-DEOSSOPVSA-N 469.582 4.276 0 40 JIAB O=C(NCc1ccc(Cn2cccn2)cc1)c1cc(Br)ccc1I 12769766 LJRKXOQBDHGUKV-UHFFFAOYSA-N 496.146 4.229 0 40 JIAB C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 12991063 LGZZRHGVPCRRRK-OAQYLSRUSA-N 467.279 4.213 0 40 JIAB CCN(C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)C1CCCCC1 13038040 CAZAMVQYCJXSJF-UHFFFAOYSA-N 468.937 4.479 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)CC2=O)c1C 13058531 OIZJCJTXJWMWFK-FQEVSTJZSA-N 460.603 4.310 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2N)cc1 13120639 KEALQJIRBFFRHT-NEPJUHHUSA-N 466.394 4.332 0 40 JIAB CCc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13150789 MAYDPRSZOCQBNW-SANMLTNESA-N 488.588 4.190 0 40 JIAB Cc1ccc2cc(CN(C3CCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498541 YKUFYAJXDLKIAY-UPVQGACJSA-N 464.614 4.144 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13507529 HZXUDQBKHUSHBN-RUZDIDTESA-N 477.561 4.443 0 40 JIAB O=C(NCCCN1CCCCCC1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 13672904 ZGDOMXJWFQGHNM-AREMUKBSSA-N 451.636 4.457 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc(OC(C)C)c1 14269230 JFOBMMZLDMNBGV-UHFFFAOYSA-N 455.609 4.178 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@@H](O)COc1cccc(Br)c1)NCc1ccccc1 14290358 STZBXWZAFKMUII-HXUWFJFHSA-N 494.389 4.098 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc3ccc(OC)cc3nc2Cl)ccc1F 15187392 RKRWHNIHZDJZQK-UHFFFAOYSA-N 480.945 4.423 0 40 JIAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)Nc3c(C)nn(C)c3C)nc3ccccc3c2=O)c1 15754405 RRSMPERECWUGJZ-SFHVURJKSA-N 461.591 4.472 0 40 JIAB COc1ccc(OC)c([C@H]2C3=C(N=c4s/c(=C/c5ccc(O)cc5)c(=O)n42)c2ccccc2CC3)c1 16215257 UUNLTDUROIKHKX-CRCYZHLCSA-N 496.588 4.042 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1Cl 16692376 JSQBCYRRFQWINZ-UHFFFAOYSA-N 457.733 4.326 0 40 JIAB COc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)n2)cc1OC 17113700 BIPPXPKGKUYPRD-UHFFFAOYSA-N 471.579 4.446 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2[C@H]1c1ccncc1 17243539 BHXCMBVITLMVFI-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 19861070 IJBRZVVBKJQDNG-GOSISDBHSA-N 450.988 4.308 0 40 JIAB O=C1C[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)cc1Cl 19943317 GGYQYCPUPNPXPR-GOSISDBHSA-N 472.294 4.466 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 20022321 HBZYJDHBAZQTEL-GOSISDBHSA-N 454.548 4.061 0 40 JIAB O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCN(Cc2ccc(F)cc2Cl)CC1 20045474 IDMSRRIDGGNOII-UHFFFAOYSA-N 474.985 4.141 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)cc1 20802283 CHQSZRSQNSFORE-BJKOFHAPSA-N 479.577 4.223 0 40 JIAB C[C@H](SC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12)C(=O)NCc1ccc(F)cc1 21644484 MYELANWUHLCZMZ-GAJHUEQPSA-N 486.572 4.465 0 40 JIAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccc(F)cc3)s2)CC1 22133941 NWDOEXMOHFWJKR-KRWDZBQOSA-N 471.627 4.287 0 40 JIAB CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1 22276684 YYNUBTUOQDCDNR-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB CC(=O)N1CCc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(c4)CCN5C(C)=O)cc3)ccc21 22700075 TUKYXWOCMNFTKK-UHFFFAOYSA-N 482.540 4.009 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22787029 JGOPZNPBUGVHMP-LJAQVGFWSA-N 468.601 4.208 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4ccoc4C)n3Cc3ccccc3)nc2c1 23989377 QBIYKKMNEWTFSI-UHFFFAOYSA-N 487.541 4.210 0 40 JIAB NC(=O)NC(=O)CCSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1 24893554 PYOWZYAYLRTEEY-UHFFFAOYSA-N 470.521 4.091 0 40 JIAB Cc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4ccc(F)cc4)o3)[C@@H]2C(=O)C(F)(F)F)cc1 27754289 JYZXWPQFYDDGIJ-XQBPLPMBSA-N 462.399 4.341 0 40 JIAB COc1cccc(C(=O)N2CCN(C(=O)c3ccc(SCc4cn5ccccc5n4)cc3)CC2)c1 30707015 BJZRLJYLUSKYIC-UHFFFAOYSA-N 486.597 4.233 0 40 JIAB CCc1ccccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32640065 DGFQDMRVZAKFMZ-MOPGFXCFSA-N 498.457 4.269 0 40 JIAB CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3[C@H](C)CCC[C@H]3C)cc2)cc1 32740852 JSVUYSJHDUWNSN-RTBURBONSA-N 486.638 4.098 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2Cl)cc1 34701536 GWMMIEZFZGANSP-UHFFFAOYSA-N 466.987 4.367 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)n1 36818509 ACKBLJFBBYCHMP-UHFFFAOYSA-N 498.874 4.267 0 40 JIAB C[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(F)cc1 38753655 OCOPHQGPTIXVEA-IVZQSRNASA-N 474.941 4.313 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)c2sc(-c3ccsc3)nc2C)cc1 39996354 MKALKXGZGHWAHE-UHFFFAOYSA-N 457.577 4.458 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccc(Cl)cc2F)c1 40288399 PXSNYOAOETWFIF-HXUWFJFHSA-N 458.877 4.177 0 40 JIAB O=C(c1ccco1)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974613 KLSIEFFEVXKKGY-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57316725 FUWLMGIGHCPTTH-UHFFFAOYSA-N 475.895 4.050 0 40 JIAB CCc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)NCc1ccccc1Cl 64580485 YWQNAZJKDCNCTI-UHFFFAOYSA-N 457.983 4.010 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1C 67218002 WLGDRZMLFAGFKD-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB Cc1cccc(N(C)C(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)c1 67289145 CNLMBBXVCIEGMH-UHFFFAOYSA-N 479.334 4.299 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN([C@@H](c3ccc(C)cc3)c3ccccc3C)CC2)cc1 72265283 NOUGMPPYIKWVBW-SANMLTNESA-N 450.604 4.408 0 40 JIAB O=C(O)c1ccc(CN(Cc2ccc(C(=O)O)cc2)C[C@H]2COCc3nc4ccccc4n32)cc1 96112415 YBOVUXKZLUVIHG-QFIPXVFZSA-N 471.513 4.206 0 40 JIAB biogenic,in-vitro Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(Cl)cc(Cl)c21 100823857 BKJQZQVGQUUYSW-ATJXCDBQSA-N 484.430 4.462 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(Br)c5)no4)[C@@H]3C2=O)cc1 101109392 SFDKRRCMENPVQA-OALUTQOASA-N 495.337 4.116 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCN(c2ccccc2)CC1 216402472 WHOQHASSHZINAA-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1NC(=O)C(C)C 223361220 HJEOGXIMJPTQAP-UHFFFAOYSA-N 477.652 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(CN2CCCC2)c1 224613035 QSRVLIBGGUXOQN-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CCOc1ccccc1N(CCCC(=O)Nc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O 224891095 QEQKKKWCBBRNFT-UHFFFAOYSA-N 460.474 4.169 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccc(F)c(F)c1 224891598 LRFVNGYEWXXINP-UHFFFAOYSA-N 494.947 4.393 0 40 JIAB O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 225078587 SBXRHWOAWPFFIB-UHFFFAOYSA-N 452.557 4.433 0 40 JIAB CN(c1ccccc1C(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 225311565 ZPRKTLJXGFASIP-UHFFFAOYSA-N 450.545 4.283 0 40 JIAB CC(=O)c1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225937864 IMGGFSSLGHRSSQ-UHFFFAOYSA-N 450.560 4.336 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCOCC3)nc(NC(=S)NCC3(c4ccccc4)CCCC3)n2)C1 225970947 KPPZLHORYSOHQD-NRFANRHFSA-N 494.709 4.348 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 226088064 QGZYQQISAAPQTB-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](c1ccccc1)c1ccccc1C 260743678 OXURLEFSLSUEGQ-JWQCQUIFSA-N 466.603 4.454 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(Cl)cccc3Cl)C2)c1 408555981 YLOTVOJWVBZPIC-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 408606024 LAABJHDWLQBZMB-SFHVURJKSA-N 472.994 4.244 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCC(C)C)c(Cl)c2)cc1 408627185 YHHHGXJBRKRGEJ-UHFFFAOYSA-N 454.976 4.081 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)cc3)CC2=O)cc1Cl 408641455 LQOFGAZXBTYNAH-LKMOQRQYSA-N 492.959 4.309 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)ccc1Br 408646914 RFSRVEUJUNQNTG-UHFFFAOYSA-N 459.218 4.054 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408659901 KXJNKIUTOBOBTG-IBGZPJMESA-N 468.509 4.371 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc2ccc(Cl)cc2)C1 408700560 HWINZGQHVWIKAG-IBGZPJMESA-N 465.015 4.189 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCCC1 408701136 SBVDSMYSUTWARY-UHFFFAOYSA-N 499.633 4.138 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)c1 409061336 ZGYYAWRRCQGFDN-NRFANRHFSA-N 469.586 4.429 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 409138574 DWFJYYUIEDCPRR-AWEZNQCLSA-N 465.333 4.315 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409154746 OXLCCZKIUYAFDC-OAQYLSRUSA-N 467.595 4.165 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)C1=O 409225068 NGAJRPOMUMQFBH-CNHKJKLMSA-N 480.901 4.180 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(=O)(=O)c2ccccc2)cc1 409261714 ANRYMZSXLPLZLJ-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB Cc1ccc(CC(=O)N2CCO[C@]3(C2)C(=O)N(Cc2cccs2)C[C@@H]3c2ccccc2)cc1 585106716 GKTRVCXVBITCBD-SQHAQQRYSA-N 460.599 4.023 0 40 JIAB CCn1c(SCC2=Nc3ccccc3S(=O)(=O)N2)nc2scc(-c3cccs3)c2c1=O 589020588 VZSBHSVBSAJNEM-UHFFFAOYSA-N 488.641 4.321 0 40 JIAB CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H](c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 643551130 XXUVZFIANNFERG-INIZCTEOSA-N 469.973 4.280 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)CCc2ccc3nc(C)[nH]c3c2)Cc2ccc(F)cc21 643558014 GBAJZCUEIADQFX-UHFFFAOYSA-N 493.627 4.439 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)COc2ccccc2C)Cc2cc(F)c(F)cc21 643581570 VPNBZJXDLSPOAL-UHFFFAOYSA-N 473.564 4.149 0 40 JIAB C[C@H](Oc1ccc(F)cc1)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCCC2 702492 LZAQJEYLHXVPGR-HNNXBMFYSA-N 453.539 4.497 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccc(OC)c1 729374 RBSBFSHNLDXLHA-UHFFFAOYSA-N 451.519 4.197 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccccc2)c2ccccn2)cc1 922663 ZCBUEWXOZIMOLN-NDEPHWFRSA-N 490.567 4.226 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccccc1 2305346 WYKGOFHUDLNSOS-ARYJOXFRSA-N 480.589 4.244 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)ccc21 3210404 SDCXUGAGCMBZMS-UHFFFAOYSA-N 463.559 4.088 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cc1 6131926 DWUXJCOGGOMTGF-LJQANCHMSA-N 494.569 4.491 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCC[C@H]1c1nc2ccccc2s1 8745019 VHBDSXVCUIOKHS-LZMCZGSNSA-N 491.038 4.191 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 8771202 PIWYJCICVZJSTH-UHFFFAOYSA-N 475.570 4.253 0 40 JIAB Cc1cc(C)c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(C)C)c(Cl)c1 8824801 GAYQERCRVNEQBM-IBGZPJMESA-N 487.405 4.095 0 40 JIAB CCCCN(CCCC)C[C@@H](O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 8856869 BJRPPMUJORFDKM-HSZRJFAPSA-N 462.656 4.462 0 40 JIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)O)c(C)c12 8877680 UDQGCWHYYSNTFK-SFHVURJKSA-N 467.905 4.472 0 40 JIAB biogenic O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 8883850 UHYAZEZMZUYMMO-UHFFFAOYSA-N 499.351 4.222 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 8994276 GWZIOKHSYIVDCS-OJEWHBPZSA-N 469.534 4.323 0 40 JIAB CSc1nc(N(C[C@H](C)O)C[C@H](C)O)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4 9090169 JYLPYRRWVQAJKM-STQMWFEESA-N 470.620 4.278 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 9119357 DJBZOIAULMENHJ-KRWDZBQOSA-N 486.815 4.006 0 40 JIAB COc1ccccc1N1CCN(C(=O)CN2C(=O)c3ccccc3[C@@H]2c2cn(C)c3ccccc23)CC1 9192406 NYSQRIGIPKXAOJ-GDLZYMKVSA-N 494.595 4.081 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)NC3CCCCCC3)cc2)cc1 9223863 FCHLZRCPJWDKDF-UHFFFAOYSA-N 460.596 4.128 0 40 JIAB COc1cc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc(OC)c1OC 9309519 GMFYBFJUKHRMPU-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(Cl)c1 9382924 NFEVMHGLGXBXPW-ZDUSSCGKSA-N 474.995 4.389 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC(=O)NCc1ccccc1 9396742 AQKOWHFTGVJFLA-UHFFFAOYSA-N 481.965 4.358 0 40 JIAB COC(=O)CCCNC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1 9423141 QLYFDXJHQZUAFQ-UHFFFAOYSA-N 453.970 4.394 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1I 9462038 GZHXOGAEXSANMA-HBMCJLEFSA-N 496.304 4.342 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9495403 ZUKCXBPVCCECKD-AWEZNQCLSA-N 451.527 4.275 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2cccs2)n1 9548439 MRAITBGLAYCLOS-UHFFFAOYSA-N 460.540 4.012 0 40 JIAB COc1ccc(C(=O)Oc2c(S(=O)(=O)c3ccccc3)c(C)nn2-c2ccccc2)cc1OC 9559050 WQXMCJKKLSYPJP-UHFFFAOYSA-N 478.526 4.250 0 40 JIAB O=C(CCCn1c(=O)oc2ccccc21)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9577454 IORNOXSLEVVQOZ-UHFFFAOYSA-N 450.516 4.441 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc3ccccc23)s1)Nc1ccc2c(c1)OCCO2 9599945 RFDJPXFCDAVROG-UHFFFAOYSA-N 478.555 4.446 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 9630887 XLUXWPXOTPHQAK-SFHVURJKSA-N 472.282 4.090 0 40 JIAB COCCCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 9669494 BKFNXUSVTJSYQK-CQSZACIVSA-N 474.970 4.483 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)C3CCCCC3)sc2N2C[C@H](C)O[C@@H](C)C2)cc1 9684826 IUGJGFUULWGZPJ-IRXDYDNUSA-N 498.692 4.004 0 40 JIAB C[C@H](CNC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9831372 LMLZRMFMBVUZQB-OAQYLSRUSA-N 479.584 4.139 0 40 JIAB Cc1ccc(NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9973792 LYJLOWFGHOIUBV-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1C 9974226 QFECHXJIQNRKPV-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)O[C@H](C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9983569 UCEUKJPOADNDPE-NWDGAFQWSA-N 493.919 4.430 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)cc1OC 10142381 GDSFWXDKIVNMGH-UHFFFAOYSA-N 481.618 4.322 0 40 JIAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccccc4Cl)c(=O)n3C)n2C1 10252465 ONQLIBRPGLJTNP-CQSZACIVSA-N 470.360 4.040 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(c5ccccc5)CC4)cc3C[C@@H]2C)cc1 10327091 RBFTZSBGYFRXDO-NRFANRHFSA-N 475.614 4.097 0 40 JIAB C[C@@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)N(c1nccs1)C1CCCCC1 10375516 UMIGKSJWQUIOBB-QGZVFWFLSA-N 455.580 4.177 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NC3CCCCCC3)c12 11696214 MUWQLNYJXDDTLT-KRWDZBQOSA-N 472.636 4.280 0 40 JIAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 11914664 NPYSVFANJQEVIJ-HXUWFJFHSA-N 458.967 4.387 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)no2)cc1 11915067 IDRZJXZSXKUMPE-MRXNPFEDSA-N 467.547 4.062 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1 12484167 BRVBSRLCHWKQEC-OAQYLSRUSA-N 471.554 4.289 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2[C@@H]1C 12660555 JNWCNXRSZJBSPY-ZDUSSCGKSA-N 471.941 4.183 0 40 JIAB biogenic COCCn1c(C)cc(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1C 12689366 WPFUDIHOMZLNCZ-UHFFFAOYSA-N 470.591 4.147 0 40 JIAB COc1ccc(CCN(C)C(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC 12772346 CLOLBJFWWOHZRZ-UHFFFAOYSA-N 451.489 4.035 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)cc1S(=O)(=O)N(C)C 13001765 NEQINPVQBQWXCZ-UHFFFAOYSA-N 456.549 4.071 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 13117562 ZGTAQZSYQPYGKM-UHFFFAOYSA-N 492.576 4.418 0 40 JIAB Cc1c(C(=O)c2ccccc2)oc2ccc(NC(=O)CCCn3nnc4ccccc4c3=O)cc12 13691310 WOQWHVPWMNGYKA-UHFFFAOYSA-N 466.497 4.496 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 14165187 GKEQOAYRHQPQST-UHFFFAOYSA-N 490.467 4.249 0 40 JIAB O=C(c1cn(Cc2ccccc2)nn1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 14166393 AGDVSJNKCIASDQ-UHFFFAOYSA-N 473.527 4.152 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 14369850 GOMAVNJGGHRQQG-IBGZPJMESA-N 468.575 4.085 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 14397862 DGWXJYMNWFWXRC-UHFFFAOYSA-N 471.623 4.114 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 15391387 QMTQEPHVSBOWDK-UHFFFAOYSA-N 469.350 4.326 0 40 JIAB C[C@]1(O)CC(=O)[C@H](C(=O)OCc2ccccc2)[C@@H](c2cccc(F)c2)[C@@H]1C(=O)OCc1ccccc1 15920504 JHCAGGUQTGXLFS-KGWIZABPSA-N 490.527 4.352 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)C=C(C)C)ccc2OC)cc1Br 15946975 UUKDHNUKSRPVAK-UHFFFAOYSA-N 469.357 4.172 0 40 JIAB O=C(CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2)c1ccc(F)cc1 16776876 ZEMLXKRCHSBCJG-UDWIEESQSA-N 460.486 4.412 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 18233032 COAODLVMUSFJLL-CYBMUJFWSA-N 465.333 4.367 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OC)c1 19820738 GATMMZMBRFBJLL-LOSJGSFVSA-N 485.540 4.109 0 40 JIAB CCc1ccc(N2CN(CCc3ccccc3)CN3C2=NC(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)cc1 19938241 YHXJSPCYIDOCJL-HHHXNRCGSA-N 495.627 4.433 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12 19973134 SMBYLMQWBIAIGA-CVDCTZTESA-N 492.649 4.410 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N[C@@H](C)c1ccc(Br)cc1 20022021 JVDZMPWXRBYQNF-KRWDZBQOSA-N 495.439 4.188 0 40 JIAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1F 21016974 ZVQSRSOCNOMQRW-UHFFFAOYSA-N 477.517 4.383 0 40 JIAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@H](c1ccco1)N(C)C 21309232 WRYCUFKRUXWDCT-CRAIPNDOSA-N 482.631 4.285 0 40 JIAB COc1cccc(-c2nc(CSc3n[nH]c(=O)n3CCc3ccccc3)cs2)c1OC 21374854 HZBQLYHKLNRUJJ-UHFFFAOYSA-N 454.577 4.247 0 40 JIAB COc1ccc(-c2nc(CC(=O)Nc3nc(CN4C[C@@H](C)O[C@H](C)C4)cs3)cs2)cc1 22303084 PMHOPRZACLZPII-HUUCEWRRSA-N 458.609 4.066 0 40 JIAB COc1ccccc1-c1ccc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)nn1 22492963 GSNMTYLJLOGAPU-UHFFFAOYSA-N 455.562 4.209 0 40 JIAB O=C(CSc1nccn1Cc1ccccc1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 22617467 NSYBWAUPMBPQGR-UHFFFAOYSA-N 458.469 4.262 0 40 JIAB COc1ccc(OC)c(CN2CCN([C@@H](C)C(=O)Nc3ccc(SC(F)F)cc3)CC2)c1 23356873 DLTVVJDZZPJPCT-INIZCTEOSA-N 465.566 4.163 0 40 JIAB CN(C(=O)COC(=O)c1cc2cc(Cl)ccc2o1)c1ccccc1C(=O)NCc1ccco1 24210702 QFWKWEGEHAUJCB-UHFFFAOYSA-N 466.877 4.429 0 40 JIAB Cc1ccccc1CSCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 24610535 IYUHVTKXCRDICC-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cncn4)cc3)[C@@H]2c2ccccc2OC)cc1 24979395 VEZMLOCVKLILPK-SQHAQQRYSA-N 497.555 4.408 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)cc1 25608455 UFIKYOJLBGSNEY-AWEZNQCLSA-N 456.942 4.278 0 40 JIAB C[C@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)N5CCCCCC5)cc4)no3)ccc2O1 27792870 SDLVHIGPKYWFTI-KRWDZBQOSA-N 481.574 4.482 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3noc(-c4ccccc4F)n3)c2)cc1 28221730 MAVBYAROQFISCT-UHFFFAOYSA-N 452.467 4.302 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc([C@H]3C[C@@H]3C)o2)c1 29885541 NKTHGDGMFIBTNH-JXFKEZNVSA-N 454.548 4.485 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)cc1 30755684 YLPNHLYHHCLXSY-UHFFFAOYSA-N 474.586 4.244 0 40 JIAB Cc1nc2c(C(=O)Nc3ccccc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616469 WWISNTUETMONNA-INIZCTEOSA-N 452.561 4.080 0 40 JIAB CC(C)C(=O)Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1 32931699 TUYZGLOBGJPBON-UHFFFAOYSA-N 476.551 4.004 0 40 JIAB Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087574 AWDXWOIRRQHGCC-UHFFFAOYSA-N 459.568 4.198 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1Cl 33474958 RVJOULOUAXCIPT-FRKPEAEDSA-N 497.754 4.492 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 33936965 GRITVGFGGYFOHV-NOZRDPDXSA-N 472.593 4.156 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 34870973 ZHJKSDQAMNNVAL-UQUMJBAASA-N 471.550 4.073 0 40 JIAB COc1ccc(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 38752508 XBWSKUUCIJHQRF-UHFFFAOYSA-N 450.988 4.041 0 40 JIAB CCN(C(=O)COC(=O)c1cccc(-n2ccnc2SC)c1)c1nc2ccccc2s1 40138911 JSRJKKQGWFQZNG-UHFFFAOYSA-N 452.561 4.414 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1 67209343 ALGOJFJPUSJOOJ-UHFFFAOYSA-N 464.572 4.445 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21 67318573 FJIAQUXBLGOLSW-UHFFFAOYSA-N 487.903 4.414 0 40 JIAB O=C(CCSc1nc2ccccc2c(=O)[nH]1)NC1CCC(c2nnc(-c3ccccc3)o2)CC1 95920849 IOMJPRIMVDNEHH-UHFFFAOYSA-N 475.574 4.298 0 40 JIAB in-vitro Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6cccs6)[C@H]45)[C@@H]3C2=O)cc1 100971876 UCNBVVAYWYZUQQ-KTQPIVTQSA-N 480.636 4.484 0 40 JIAB Cc1cccc(-n2c(S)nc3cc(C(=O)N(C)CCOc4ccccc4)ccc3c2=O)c1C 102721242 KYCVJRIUGGFQPE-UHFFFAOYSA-N 459.571 4.442 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3ccc(Cl)cc3)n2C)C(C)C)cc1 107675992 BHLHPVCDTSFRFE-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C(C)=O)[C@H](C(C(C)=O)C(C)=O)C[C@H]4[C@@H]3CC[C@@H]2C1 118917614 WWSXFPXFVRGNOL-SPTLBIIMSA-N 472.622 4.365 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O)N1CCOCC1 214683965 QFMBAQVPMFUTEO-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223440896 OIRXDZVGDIBWOH-OAQYLSRUSA-N 458.574 4.498 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2Cl)c2ccccc2C)cc1 223541423 AAGIJEIHBJWMQO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC[C@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(C)cc1C 223647839 MQUAMPACNGMRKN-QHCPKHFHSA-N 458.624 4.297 0 40 JIAB Cc1ccc(CN(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 224803740 XTHOXJWMTOMKAF-UHFFFAOYSA-N 475.463 4.113 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225438437 BMDYQSVLDFPDOT-VQTJNVASSA-N 457.574 4.175 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225564791 LXNQKELBUILKOF-QGZVFWFLSA-N 463.965 4.395 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)Cc1ccc(OC)cc1 225637234 FVMJVARKENGEQE-XMMPIXPASA-N 450.966 4.277 0 40 JIAB CN(c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3)s2)c1)S(C)(=O)=O 225650810 YISXTSLICXPUKL-UHFFFAOYSA-N 469.013 4.132 0 40 JIAB C[C@@H]1[C@@H](N(Cc2ccc3c(c2)OCO3)C(=O)Cn2cnc3sccc3c2=O)CCC[C@H]1C 245225277 REUVSNANJKEVNI-GJYPPUQNSA-N 453.564 4.040 0 40 JIAB O=C(c1cc2ccccc2o1)N1CCC(N2CCN(c3ncccc3C(F)(F)F)CC2)CC1 252509253 YIMVLYISKMTKIR-UHFFFAOYSA-N 458.484 4.273 0 40 JIAB COc1ccc(C2(C(=O)N3C[C@@H](c4cccc(F)c4)[C@@]4(CCCC(=O)N4)C3)CCCC2)cc1 257258433 KTVFYMBQFXFXQW-WNCULLNHSA-N 450.554 4.311 0 40 JIAB Cc1ccc(N2C[C@]3(CCCN(C(=O)c4cccc(Oc5ncccn5)c4)CC3)OCC2=O)cc1 257319232 VRKKLABGHDMZHS-HHHXNRCGSA-N 472.545 4.006 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)c1ccc(Cl)cc1 260728479 BQWIQHZNRQHBRM-HOCLYGCPSA-N 485.831 4.381 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1Cl 260736902 JHTIZLRWNFOXCA-HOCLYGCPSA-N 471.406 4.280 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 260746519 SHCRFIODGUNMFM-HOCLYGCPSA-N 471.406 4.280 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)c1 408551926 JUSACEPGRKMJLH-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(F)(F)F)CC2)cc1C 408561867 WGAKMOZQUKXEJD-UHFFFAOYSA-N 470.513 4.452 0 40 JIAB Cc1cc(C)cc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCC(C)C)c1 408575797 KNFSJADJQKEVGM-UHFFFAOYSA-N 485.382 4.115 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)CCc1ccccc1)Cc1ccccc1 408602694 AKMFMKVYQMFFFG-QFIPXVFZSA-N 480.630 4.332 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]12 408661512 XFYCOKKYTPQWBX-KPAZRMRSSA-N 477.369 4.492 0 40 JIAB COc1cccc(C(=O)C[C@@H](C(=O)c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 408680773 GNIPHYNSCFNJED-DEOSSOPVSA-N 452.528 4.310 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2cccs2)n2c(s/c(=C\c3ccc(OC(C)C)cc3)c2=O)=N1 408925369 JRQAYQMJSDBUKT-RNHBDSLOSA-N 496.654 4.427 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(N4CCCCC4)o3)C2=O)cc1 409099929 RVAOQGWOTHYSDN-XMHGGMMESA-N 455.536 4.344 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)C3CC3)CCO2)ccc1Cl 585284047 GUXIIAJQBTZRIQ-SANMLTNESA-N 470.997 4.084 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)CCc3ccccc3F)CCO2)C1=O 643557835 XNZMWDKGAACEBD-NDEPHWFRSA-N 482.596 4.010 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2Cc2ccco2)n1 906982 SDLIUOFGHKKADW-KXBFYZLASA-N 486.667 4.406 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 913659 VJVRJUVEOTXLND-UHFFFAOYSA-N 462.571 4.279 0 40 JIAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5N5CCOCC5)nnc4c23)C1 929670 POFIHCULRXCZQV-OAHLLOKOSA-N 494.646 4.031 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cc(C(F)(F)F)n1)NS(=O)(=O)c1cccc(Cl)c1 1076214 LCVFDGLUIZDGTO-UHFFFAOYSA-N 456.833 4.326 0 40 JIAB CCSc1nnc(C(F)F)n1NC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1 2791718 DIHBLNCFIHIHGA-UHFFFAOYSA-N 458.844 4.234 0 40 JIAB CC[C@@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1 2969224 OPSOLSZYIXUXAE-OAQYLSRUSA-N 489.605 4.114 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)[C@H](C(=O)NC2CCCC2)c2ccncc2)no1 4093326 DAFGRRGLRHWZBD-VWLOTQADSA-N 493.539 4.069 0 40 JIAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@H]2C)OCO4)cc(OC)c1O 6004087 FUNPVMFAHUSZAK-NRSLUSSRSA-N 450.491 4.241 0 40 JIAB CCCCCCNC(=O)c1cn(CC)c2cc(N3CCN(C(=O)c4ccco4)CC3)c(F)cc2c1=O 6077863 LMDHIUXEUBHYQF-UHFFFAOYSA-N 496.583 4.026 0 40 JIAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078394 HDOYUNYBCIAUSM-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N(C)Cc2ccccc2)s1 8610553 AZQGWQKXMKKUCH-UHFFFAOYSA-N 464.634 4.104 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 8639824 ILCRHPDAUJVEGT-HOTGVXAUSA-N 483.659 4.442 0 40 JIAB Cc1ccc(-c2nc(SCC(=O)N(C)[C@H]3CCS(=O)(=O)C3)[nH]c2-c2ccc(C)cc2)cc1 8671316 HHFSBZJZAZOLMF-FQEVSTJZSA-N 469.632 4.098 0 40 JIAB Cn1c(SCC(=O)Nc2nnc(Cc3ccccc3)s2)nc2sc3c(c2c1=O)CCCC3 8705791 ZSWLEMHOXATOMK-UHFFFAOYSA-N 483.644 4.047 0 40 JIAB CN(Cc1cccs1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 8718516 XBSNXJCINJIRNB-HNNXBMFYSA-N 464.012 4.041 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)Cc1csc(SCC(=O)Nc2ccc(C)cc2)n1 8853094 WNXOCBBBAZMHRQ-UHFFFAOYSA-N 484.603 4.331 0 40 JIAB O=C1N[C@@]2(CCc3ccccc32)C(=O)N1CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 9375958 MRUCXPNYJOIIIW-HFZDXXHNSA-N 488.931 4.004 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCCC2)cc1 9446415 BBLWFOFPAXKPSA-RCZVLFRGSA-N 464.610 4.283 0 40 JIAB C[C@@H](c1nnc(SCC(=O)NCCc2cccs2)n1-c1ccc(F)cc1)N1CCCCC1 9462400 BDHKLAREYODLAC-KRWDZBQOSA-N 473.643 4.466 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(COc2ccccc2)o1 9468255 ZUNYPEYLWCVBIM-UHFFFAOYSA-N 455.517 4.368 0 40 JIAB CCCCNS(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C 9487532 VATYSGVWSYZCIJ-UHFFFAOYSA-N 455.609 4.194 0 40 JIAB COc1ccc(Cl)c2sc(N(C[C@H]3CCCO3)C(=O)Cc3ccc4c(c3)OCO4)nc12 9522612 OWIMTMBWNFKVDC-CQSZACIVSA-N 460.939 4.442 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 9531871 GGTNHWQHNMUMRI-QHCPKHFHSA-N 455.919 4.180 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1S(=O)(=O)N1CCCC1 9666596 FVWDVDHJNMGHEB-UHFFFAOYSA-N 479.530 4.134 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC[C@@H]1c1nc2ccccc2s1 9817614 ALSOJCZHJUCGBT-HXUWFJFHSA-N 455.605 4.448 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3ccc(-n4cccn4)cc3)o2)c1)N1CCCCC1 9952923 RFSYZQSVBCNCND-UHFFFAOYSA-N 481.603 4.389 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1 10034885 BOBVMKBGDIMBBR-UHFFFAOYSA-N 465.575 4.211 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2-c2ccccc2)c1 10076419 UPDDYKFIFFJZRD-KNQAVFIVSA-N 477.634 4.293 0 40 JIAB C[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111871 WAWOUTVHWMLUTK-HNNXBMFYSA-N 467.429 4.390 0 40 JIAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)Nc1ccc(Br)cc1 10131919 WDVKDIQMNDNGPB-UHFFFAOYSA-N 463.129 4.074 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1C 10442337 RYEYTXBIBFDLCC-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)cc1 11224011 DBPCRUAFNUUQMR-UHFFFAOYSA-N 467.551 4.211 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(OC)c1 11337152 ZWNOUUOLCOYGIH-GOSISDBHSA-N 477.487 4.073 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)N(C)C)cc1OC 11905394 PERAHLCZJGJBBT-SFHVURJKSA-N 474.355 4.154 0 40 JIAB CCOC(=O)CCC(=O)Nc1ccc(Oc2ccc(NC(=O)CCC(=O)OCC)cc2)cc1 12404007 IQXRIWGGSAJUPW-UHFFFAOYSA-N 456.495 4.043 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(C(F)(F)F)n2C)cc1 12636971 QUBTWRHECNBUCP-UHFFFAOYSA-N 479.484 4.216 0 40 JIAB CCCOc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O 12694926 ZJIUQULDFRVTIZ-DEOSSOPVSA-N 489.494 4.389 0 40 JIAB C[C@@H](Sc1nnc(-c2ccccc2)n1C)C(=O)N(CC(=O)NC(C)(C)C)c1ccc(F)cc1 12708360 HNRQLSVQYDDCCA-MRXNPFEDSA-N 469.586 4.050 0 40 JIAB O=C(c1ccc(SCc2cscn2)cc1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 12875416 BVVMOPOGLOWZEK-UHFFFAOYSA-N 491.635 4.111 0 40 JIAB O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 13098024 XVCYBHAWSRVIJO-UHFFFAOYSA-N 458.267 4.388 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)NCc3cccc(Cl)c3)C2=O)cc1C 13112393 ZWPYVSOUUSZEDK-AREMUKBSSA-N 461.949 4.069 0 40 JIAB CCn1c(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)nnc1-c1ccco1 13127918 OIPHJAUKMBGEQO-OAQYLSRUSA-N 456.568 4.325 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 13583756 SPGWFROYTUFCKJ-UHFFFAOYSA-N 464.543 4.175 0 40 JIAB CC[C@H](C(=O)Nc1sc2c(c1C(=O)OC)CCCC2)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714706 WIOZYUUHIVBCSJ-MRXNPFEDSA-N 485.027 4.250 0 40 JIAB O=C(c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)N1CCN(c2ccccc2F)CC1 13731620 ZCGNFXUEZAEJOT-UHFFFAOYSA-N 496.589 4.199 0 40 JIAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCCOc3ccccc3)s2)CC1=O 13944452 LECKGYTXALFVRE-SFHVURJKSA-N 450.564 4.419 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)N[C@H](C)c1ccccc1 13956100 XKKVOANKOJDYDR-GOSISDBHSA-N 451.596 4.066 0 40 JIAB O=C([C@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccccc1)N1CCOCC1 14095228 CNQITCHVXNDHAD-HSZRJFAPSA-N 475.545 4.217 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2ncnc3c2cnn3-c2ccccc2)C1=O 14137660 DQTFNOMCIWAUCT-HXUWFJFHSA-N 461.522 4.268 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 14569831 VVWKZKJPILXUBN-DHOLJGENSA-N 497.039 4.132 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 15176597 GZRIECWRUDGULS-UHFFFAOYSA-N 496.416 4.160 0 40 JIAB Cc1c(Cl)ccc2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)nc12 15357127 YLHBRPGTSYGMEO-BETUJISGSA-N 480.011 4.308 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCc4cc(S(=O)(=O)N(C)C)ccc43)cccc2c1=O 15718395 ZRMJRCFRQKDTTR-UHFFFAOYSA-N 488.565 4.222 0 40 JIAB CCC(CC)C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(CC(C)C)sc2n1 15771848 LGOOYZKZDZRUAS-UHFFFAOYSA-N 456.568 4.081 0 40 JIAB Cc1cccc2c1NC(=O)[C@@]21[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 16010073 NEPASYFAGKCLAO-GXQHJZMOSA-N 463.537 4.010 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)Cc3csc(COc4ccc(C)cc4)n3)CC2)c(F)c1 16263493 IHNRWSZEQKUAKS-UHFFFAOYSA-N 467.566 4.264 0 40 JIAB COc1ccccc1-c1nc2n(n1)[C@H](c1cccc(OC)c1OC)C(C(=O)Nc1cccnc1)=C(C)N2 17243723 DMUKBWXYYOAPFR-HSZRJFAPSA-N 498.543 4.294 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 18076719 VIBWDNWJEPURJB-UHFFFAOYSA-N 458.967 4.099 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 19165943 FJAFTWXCHGHILW-FQEVSTJZSA-N 481.622 4.075 0 40 JIAB COc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCOCC2)cc1 19897890 RPSLKPPXWHLETE-FQEVSTJZSA-N 473.367 4.316 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2cc(F)ccc2F)cc1Cl 20014474 ZMXNHOOEFSAPDD-UHFFFAOYSA-N 494.947 4.499 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1OC 20019984 UEIIVAGNZRVTQL-IBGZPJMESA-N 498.601 4.378 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1 20019989 IFBBNFROASCOOX-IBGZPJMESA-N 468.575 4.369 0 40 JIAB Cc1cc(N(CC(=O)N[C@@H](CC(C)C)c2ccccc2)S(C)(=O)=O)ccc1Br 20481042 CXFIRUXLFOMARI-FQEVSTJZSA-N 467.429 4.427 0 40 JIAB O=C(CSC1=NS(=O)(=O)c2ccccc2N1Cc1ccccc1)NCCCc1ccccc1 21117674 IMTVLKKHOKEUKL-UHFFFAOYSA-N 479.627 4.234 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)COC(=O)c1csc(-c2ccsc2)n1 21738932 NPCHGHADXFFPQT-UHFFFAOYSA-N 457.577 4.214 0 40 JIAB COc1ccc(COC(=O)c2ccc(-n3nnnc3SCc3ccc(OC)cc3)cc2)cc1 22028176 LHIZOCGDBQFYPM-UHFFFAOYSA-N 462.531 4.329 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(C)ccc2OC)cc1C 22268511 CTPIJKSFFZQHPV-HSZRJFAPSA-N 482.602 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2ccc(C)c(C)c2)cc1 22430568 FOQPGZOHGZFHDG-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CC(C)n1ncc2cc(NC(=O)Cc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cnc21 23079591 GVSMFQAICZFLFE-UHFFFAOYSA-N 467.526 4.133 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 23126299 PIIPGBSTHRCGPB-UHFFFAOYSA-N 478.892 4.034 0 40 JIAB C[C@H](c1nnc(SCc2nc3cc(Cl)ccc3c(=O)[nH]2)n1Cc1ccccc1)N(C)C 23989576 JGBATJOPPFMZBQ-CQSZACIVSA-N 454.987 4.131 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 24396005 NDFPQZIVUCSUOG-UHFFFAOYSA-N 457.500 4.220 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)no2)cc1 27580024 DJVRDEMTUGXWJV-KRWDZBQOSA-N 469.563 4.413 0 40 JIAB CC(=O)c1c(C)cc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(C)cc2)ncc1Cl 32623892 YEJVAAQLDPFZPR-UHFFFAOYSA-N 472.950 4.451 0 40 JIAB CC(C)Cn1nc(C(=O)N2CCN(Cc3cccc(C(F)(F)F)c3)CC2)c2ccccc2c1=O 32716863 VISIWVKWJQRZTF-UHFFFAOYSA-N 472.511 4.029 0 40 JIAB Cc1ccc(NC(=O)c2ccc3nnc(SCC(=O)NCc4ccc(Cl)cc4)n3c2)cc1 32951551 ZDICGXPHKNXJGB-UHFFFAOYSA-N 465.966 4.352 0 40 JIAB Cc1ccccc1NC(=O)CSc1cc(C)c2cc(S(=O)(=O)N3CCCC3)ccc2n1 33087582 BQPKGNGAOVSXLI-UHFFFAOYSA-N 455.605 4.367 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1nnsc1NC(=O)N1CCCC[C@H]1c1cccnc1 33436074 ICMLZPXSKIBTIW-SFHVURJKSA-N 480.550 4.121 0 40 JIAB COc1ccc(N2C(=O)c3ccccc3[C@H](C(=O)NCc3ccncc3)[C@H]2c2cccnc2)cc1 33707638 SMMCKEZVQPCWBN-IZZNHLLZSA-N 464.525 4.287 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1sc(-c2ccccc2)cc1OCC(=O)N1CCCCC1 40145376 XRNBNCXUCIOPEV-UHFFFAOYSA-N 478.570 4.465 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4cccc(OC)c4)nc23)cc1 40484819 CNKQWGLYWFENBZ-UHFFFAOYSA-N 496.523 4.140 0 40 JIAB COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OCC4CC4)c2)CS3)c1 43080127 LVNBHNLIFRJJLL-UHFFFAOYSA-N 452.536 4.118 0 40 JIAB CCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 44886628 YWZOHYYUMIYIPD-GOSISDBHSA-N 485.433 4.250 0 40 JIAB COc1ccc(OCc2nc(C)cc(=O)n2CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 51319369 AHHFMWRBLWDZAZ-UHFFFAOYSA-N 481.858 4.450 0 40 JIAB CCc1nnc2sc(-c3cccc(NC(=O)c4ccccc4I)c3)nn12 57316947 KIHPABCHAVURKM-UHFFFAOYSA-N 475.315 4.272 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)Cc2ccccc2)cc1OC 59444185 IXHUJFLBFMNNSF-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB Cc1cc(C)cc(C[C@H](C(=O)O)[C@@H](C)C(=O)Nc2ccccc2I)c1 71405951 BNXCICQNUJIUSO-ZBFHGGJFSA-N 451.304 4.426 0 40 JIAB COc1cc(C(=O)Nc2ccccc2SC[C@H]2CC2(Cl)Cl)cc(OC)c1OCC(N)=O 72272695 WFVLCZYWAZLZMW-CYBMUJFWSA-N 485.389 4.106 0 40 JIAB CCOc1cc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cc(-c2ccccc2)c1OC 72277101 HLQFRRGOESVDGA-UHFFFAOYSA-N 451.567 4.125 0 40 JIAB COc1ccc(C2(C(=O)NCCn3ccc4cc(Br)ccc43)CCOCC2)cc1 72401400 COADQWWRQAZTSD-UHFFFAOYSA-N 457.368 4.277 0 40 JIAB COc1ccc(NC(=O)[C@@H](C)Oc2ccc(/C=C3/N=C4CCCCCN4C3=O)cc2OC)cc1 96924911 HGNUUVBHFOQQHZ-WNSCPLKPSA-N 463.534 4.265 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccccc6)[C@H]45)[C@@H]3C2=O)cc1 100901940 YSRSVZLQFZSWCP-IFBUNOGVSA-N 474.607 4.423 0 40 JIAB CCCc1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077320 XKXBJHKSGAGINR-HYFKJDSOSA-N 455.554 4.209 0 40 JIAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2 102147886 PGLJMRMZVQQDMS-KASCEWHMSA-N 450.417 4.349 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@H]2CCCN21 106535204 OZSGSWFXERWLLT-HLIRBWCUSA-N 471.944 4.233 0 40 JIAB O=C(COC(=O)c1cccnc1SCC(=O)N1CCCC1)c1ccc2c(c1)Cc1ccccc1-2 215690314 ZNJHWDYLKLVAGF-UHFFFAOYSA-N 472.566 4.407 0 40 JIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 222755584 YVIJFUBSLIQUDS-AWEZNQCLSA-N 470.356 4.270 0 40 JIAB CCOCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(Cl)cc1 222848513 RVCHDMKMMRTYFX-KRWDZBQOSA-N 451.394 4.496 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NC(C)(C)C)c1 223047775 LPIJYQOUFDFDOM-QGZVFWFLSA-N 491.426 4.477 0 40 JIAB CC[C@H](NC(=O)[C@@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223116888 AIXWHJKUQUSJOB-BJKOFHAPSA-N 458.624 4.386 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1Cl 223202936 WNHMJIFCMBXQPO-UHFFFAOYSA-N 495.026 4.360 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223504819 LFZATROLQPOHPV-VPUSJEBWSA-N 476.548 4.270 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2C)c2ccc(Cl)cc2)cc1 223565709 DUSMCJAEUAUFQA-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224081009 MOSMVBJYJDWJSC-HNNXBMFYSA-N 467.791 4.077 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)c(I)c1 225016370 YDCWXWAWNDBWHX-UHFFFAOYSA-N 460.271 4.375 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccccc2)cc1C 226061241 KKGKIEMMYGBOAI-UHFFFAOYSA-N 470.566 4.387 0 40 JIAB COc1cc(NC(=O)C(C)(C)Oc2ccc(Br)cc2)cc2sc(NN)nc12 226313778 HQIANJALRMRJRU-UHFFFAOYSA-N 451.346 4.149 0 40 JIAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(C(=O)C3(Oc4ccccc4)CCCCC3)CC2)n1 257308638 TXMNRXDIRYBNFT-UHFFFAOYSA-N 464.610 4.149 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@H](C)COc3ccccc3)cc2)S(C)(=O)=O)c1 260800794 XINOSPIEPOGHKF-OAQYLSRUSA-N 466.603 4.467 0 40 JIAB O=C(NC1CCCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 408584276 NSWNRUNIAQXMLA-MRXNPFEDSA-N 457.434 4.079 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OC)CC1 408592819 OTTRKJUJIFRZQR-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCc1ccc(Cl)cc1 408593995 RIKIVWHUYMTXMM-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O 408600164 WCFUHYNNPVKOMV-LPYMAVHISA-N 450.560 4.343 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)Cc1ccc(F)cc1 408614118 YMWLVYNKORKJBD-UHFFFAOYSA-N 474.941 4.110 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)CC1=O 408653184 FFOUNIRTPURFRN-NSISKUIASA-N 480.948 4.287 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)c(OCC(=O)O)c(OC)c3)S2)cc1 408782140 HWEBUUTUKPYMSR-SYEXPRJDSA-N 493.379 4.083 0 40 JIAB COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2cc(I)c(O)c(OC)c2)S1 408802563 YUFWKRLKRZKMJP-UHFFFAOYSA-N 497.334 4.085 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)c1 408926149 PNLLRVNYPPLMLB-UHFFFAOYSA-N 473.573 4.365 0 40 JIAB O=C1N/C(=C/c2cc(Br)ccc2O)C(=O)N1Cc1ccc(Br)cc1 408930462 XLELFQDGBXHUHG-RIYZIHGNSA-N 452.102 4.010 0 40 JIAB COc1ccc(CNC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409064974 RIULXLBJHVBXLR-UHFFFAOYSA-N 472.994 4.164 0 40 JIAB CCc1ccc(O[C@@H](C)C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3C)n2CC)cc1 409150739 DJKFALHIZXJDOO-KRWDZBQOSA-N 499.612 4.122 0 40 JIAB Cc1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)nc1-c1ccccc1 409154623 KNIFWEGMAUQAAZ-UHFFFAOYSA-N 456.984 4.475 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(Cl)c1OCC(=O)OC 409219679 OZIRZXFDFJOFDR-ODLFYWEKSA-N 489.933 4.210 0 40 JIAB CC1CCN(C(=O)CN2C(=O)S/C(=C/c3cccc(Oc4nc(Cl)ncc4F)c3)C2=O)CC1 409352938 FQQOYVPAFNWRBX-LICLKQGHSA-N 490.944 4.356 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cccn1 585270108 BVSUARKDNJEPAP-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB CC(=O)N1CCCN(CC(C)C)CCN(C(=O)c2c(C(C)C)noc2C)Cc2ccccc21 643565423 FFNWONQUFNZREE-UHFFFAOYSA-N 454.615 4.463 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)c2ccccc2NC(=O)[C@@H]2CCC(=O)N(c3cccc(F)c3)C2)C1 1124962933 SRVQJJGGGNDNNT-GUDVDZBRSA-N 451.542 4.326 0 40 JIAB O=C(NC[C@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1)c1cc(Cl)ccc1F 2056225744 ANFGAJVZKNDZGE-OAHLLOKOSA-N 486.897 4.484 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCc4ccccc43)cc2c1 908685 BTKUSMBVURBAQA-MHZLTWQESA-N 492.583 4.286 0 40 JIAB Cc1ccccc1NC(=O)CSc1nnc2n(CC(=O)NC3CCCCC3)c3ccccc3n12 1325803 CBCWZHHFBSRCIO-UHFFFAOYSA-N 476.606 4.172 0 40 JIAB Cc1cccc(N2CCN([C@H](c3cccs3)c3nnnn3Cc3ccc(F)cc3)CC2)c1C 1328113 WLBCTOLWGMQIDO-XMMPIXPASA-N 462.598 4.450 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(CNc3nc(-c4ccccc4)cs3)n2C)c1 1340090 ZEKBMNUQZDOWNR-UHFFFAOYSA-N 466.592 4.290 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC 1870984 NSORTSDKYXPARM-GTWFGUSFSA-N 496.588 4.042 0 40 JIAB COc1cc(-c2cc(=O)c3cc(OCC(=O)NC4CCCCC4)ccc3o2)cc(OC)c1OC 1978138 VMPZSBSETDXPSI-UHFFFAOYSA-N 467.518 4.314 0 40 JIAB biogenic COc1ccc(-n2c(SCC(=O)Nc3cc(C)ccc3OC)nnc2-c2ccccn2)cc1 2199015 TYHKLITUKHZJII-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCC3 2427666 WHVRWRDBBBCJOJ-OAQYLSRUSA-N 483.586 4.341 0 40 JIAB OCCOCCNc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(Br)cc1 2715025 CCLCXMASNIHUHM-UHFFFAOYSA-N 453.340 4.271 0 40 JIAB C[C@@H](OC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)C(=O)Nc1cc(Cl)cc(Cl)c1 3247549 FPEKMDFBZRRULU-SNVBAGLBSA-N 480.373 4.283 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2Cc2ccco2)cc1 3286442 LQCBZXAUGXYYIT-UHFFFAOYSA-N 489.601 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1cccc(SC)c1 3367131 PDZHQURZQZCVJX-UHFFFAOYSA-N 454.573 4.421 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc1 3480941 WGYYQJJVCWNQLM-UHFFFAOYSA-N 494.613 4.496 0 40 JIAB COc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(=O)Nc1ccccc1 3659112 FSDJKDZTSSVMKC-UDWIEESQSA-N 477.904 4.463 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)CC1 4122831 HEUVXCQEGVHWQG-UHFFFAOYSA-N 476.577 4.223 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2F)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 6148046 LQUSOIJHZBCOQZ-UHFFFAOYSA-N 494.589 4.240 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nn2c(CC)nnc2SCc2ccccc2)cc1Cl 8832755 AHDZTIDTNTZBBD-UHFFFAOYSA-N 476.027 4.443 0 40 JIAB Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)oc2ccccc12 8869161 OYWOQQPUHSDDFM-KRWDZBQOSA-N 462.365 4.333 0 40 JIAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(C)ccc3N12 8917978 HHIVHNAPXWJKBO-UUROJUAVSA-N 492.531 4.286 0 40 JIAB biogenic COc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2Br)n1N 8966387 VHXJFJHEKDJTSX-SNVBAGLBSA-N 482.791 4.203 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1cccs1 9139728 GWZNSLZUCIVNSZ-UHFFFAOYSA-N 477.995 4.291 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccn4)cs3)c2)cc1 9157413 FJIBXYYGLNJZDG-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C12CC3CC(CC(C3)C1)C2 9351138 DSRIXCZCVWXAIJ-MBBDBFLNSA-N 484.662 4.279 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 9516660 FNONCGKUGNJRSA-UHFFFAOYSA-N 490.560 4.200 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1 9518546 RJOATSFYAVBZNN-QGZVFWFLSA-N 497.507 4.448 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(OCc2cscn2)cc1 9619685 ZHHVMENIOVDWHR-UHFFFAOYSA-N 469.544 4.046 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)cc1 9666218 QOWZHDWOICRUTG-UHFFFAOYSA-N 480.476 4.445 0 40 JIAB CCOc1ccccc1-n1c(S[C@@H](C(=O)NC(=O)NC)c2ccccc2)nnc1-c1cccnc1 9666671 ZXXYWHOZTXVNQA-OAQYLSRUSA-N 488.573 4.017 0 40 JIAB CCOC(=O)c1sc(NC(=O)CN2CCC(c3nc4ccccc4[nH]3)CC2)c(C(=O)OCC)c1C 9713576 RWDGXLXOWMEICL-UHFFFAOYSA-N 498.605 4.104 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)N2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 9727238 FYIZRXLDRMIDIA-AREMUKBSSA-N 489.572 4.220 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(c2nc3ccccc3s2)CC1 9780818 LUPUBAJJPBYTPY-GOSISDBHSA-N 487.622 4.242 0 40 JIAB COc1cccc(CNc2nc(NCc3cccc(OC)c3)n(C(=O)c3ccc(F)cc3)n2)c1 9847048 LBYCEXYOYTZJQU-UHFFFAOYSA-N 461.497 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1 10965404 PFCIRSDSAGTRFM-UHFFFAOYSA-N 495.479 4.118 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@@H](C)c3ccccc3)c12 11696230 BOOXXUQFMQJTBT-YJBOKZPZSA-N 480.615 4.319 0 40 JIAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@H]2c2ccc(Cl)c(Cl)c2)cc1 11859466 XOJLYFDKHCJDLT-NRFANRHFSA-N 488.375 4.446 0 40 JIAB O=C(Nc1ccccc1Cl)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 12711112 FRKHNIYMRHXFEJ-UHFFFAOYSA-N 468.941 4.040 0 40 JIAB Cc1ccc(NC(=O)CNc2ccc(OC(F)F)cc2)cc1S(=O)(=O)N1CCCCCC1 12771557 SYEYKBQRFMYWIN-UHFFFAOYSA-N 467.538 4.212 0 40 JIAB Cc1ccc(-n2nnnc2Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 13039006 MRGBGFVDPIXGOB-UHFFFAOYSA-N 493.549 4.005 0 40 JIAB CCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)O)c(/C=C/c1ccc(Cl)cc1)[n+]2CC 13121983 SARDYSXHAOUWHW-MDWZMJQESA-O 477.990 4.227 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3cccc(C)c3C)CC2)cc1 13505009 BYWFDFORTQHNJW-HHHXNRCGSA-N 486.595 4.398 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506614 YHOPNGYJCXIZKQ-SANMLTNESA-N 491.563 4.020 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c1C 13508091 KADHQLCODJCIOA-SANMLTNESA-N 488.588 4.245 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cc(Cl)cc(Cl)c3)cs2)cc1 13720855 ABTKVJSFCUMZCE-UHFFFAOYSA-N 472.375 4.441 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 13955941 FDYWYRJNJKTHIH-HNNXBMFYSA-N 491.539 4.468 0 40 JIAB O=C(Nc1ccccc1N1CCOCC1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 14218142 HZHUSDREJADGHV-UHFFFAOYSA-N 461.484 4.033 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccccc3Br)nn12 14269147 DIMWZKIJFPNIHJ-UHFFFAOYSA-N 473.381 4.051 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(C(C)C)cc4)cc3)nn12 14269272 QLMWHSIIPIBTKF-UHFFFAOYSA-N 464.620 4.343 0 40 JIAB O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)cc1C(=O)c1ccccc1 15481570 GPPQIPZSDWYJPO-UHFFFAOYSA-N 460.873 4.208 0 40 JIAB COc1ccc(CN2Cc3nc[nH]c3C[C@H]2C(=O)NCc2ccc(Cl)cc2)c2ccccc12 15676381 HQLSJNBDRDHWSG-DEOSSOPVSA-N 460.965 4.468 0 40 JIAB biogenic,in-vitro CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 16043199 LRBDFTCHXNSVFG-OMXJDXKCSA-N 465.546 4.383 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1Cl 16226839 MXWJKUJERPPIGV-UHFFFAOYSA-N 473.904 4.331 0 40 JIAB COc1ccc(CCNC(=O)CSc2cc(C(F)(F)F)c3cc4c(cc3n2)OCO4)cc1OC 16227365 JFKIHPLXFDNOEN-UHFFFAOYSA-N 494.491 4.451 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1ccc(Cl)cc1Cl 16490359 LJKNEXGPZDUMPH-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB O=c1/c(=C\c2ccc(-c3cccc(Cl)c3)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 16734174 DLSRZEBUMCUKLI-YBCYLVPRSA-N 463.902 4.125 0 40 JIAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](Cc4ccccc4)C[C@@H]32)C1=O 16957473 OATGMABRWHPTOA-DYESRHJHSA-N 485.506 4.126 0 40 JIAB C[C@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 18247251 WMLHRXIGEUEXOP-VHKYSDTDSA-N 484.346 4.414 0 40 JIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC 20050412 IIWYBZANSAIRPY-QFIPXVFZSA-N 456.564 4.331 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(C)cc2)cc1 20458049 GYJVITIJMNXIHC-UHFFFAOYSA-N 458.580 4.368 0 40 JIAB CCc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 20467783 VROPSQSFFAVNQY-UHFFFAOYSA-N 452.555 4.173 0 40 JIAB COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)c3cc(C)n(Cc4ccccc4)c3C)C2=O)cc1 21719956 CECXCBKNLJCTFV-MUUNZHRXSA-N 473.573 4.288 0 40 JIAB O=C(c1occc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 22685093 WSHWYXMSOXTMQK-UHFFFAOYSA-N 464.465 4.112 0 40 JIAB Cc1csc2nc(CN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc(=O)n12 22804572 SUCYSEIIFZTXQK-UHFFFAOYSA-N 466.557 4.250 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)c(C)n1C1CC1 23956552 ASQUKBGCDFXPSD-UHFFFAOYSA-N 483.613 4.145 0 40 JIAB Cc1cc(-n2c(C)cc(-c3csc(-c4cccc(NC(=O)CN5CCOCC5)c4)n3)c2C)no1 23989348 QJBHOZBITXVCKU-UHFFFAOYSA-N 477.590 4.452 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2csc(-c3ccsc3)n2)CC1 25920504 LSSVRPROWOVWDZ-UHFFFAOYSA-N 454.573 4.307 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)cc2c1 26100032 WIXHLAXROAIPEC-UHFFFAOYSA-N 485.053 4.411 0 40 JIAB O=C(COc1ccccc1Cl)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27664049 NXWNCCACDYORJT-SFHVURJKSA-N 477.941 4.334 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cn3ccnc3)cc2)cc1OC 30942053 CYNZEACUQFJOAW-UHFFFAOYSA-N 484.556 4.173 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)NC[C@H](c1cccs1)N1CCOCC1 31528954 ZKYOQJGPJWPBTK-MRXNPFEDSA-N 455.443 4.101 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N[C@@H]2CC3(CCN(C)CC3)Oc3ccccc32)cc1 32721459 RXLVLKFFRBJVQQ-AREMUKBSSA-N 494.595 4.412 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C 32764855 VEQOJCAHUFPEIF-IERDGZPVSA-N 485.606 4.153 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(C(=O)CC(C)C)CC4)cc3)ccc12 32908228 ASYWWUJGIWMUCZ-UHFFFAOYSA-N 462.546 4.011 0 40 JIAB O=C(CN1CCC(NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl)CC1)Nc1ccccc1 32914406 GHVGGAPAUSGLQU-UHFFFAOYSA-N 456.757 4.185 0 40 JIAB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)c2C)cc1 33547342 MPEYFVGZVAXQGQ-CIAFOILYSA-N 494.525 4.497 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)ccc3OC)C2=O)o1 33762424 XVOXCXZOPHNVGO-OVCLIPMQSA-N 452.282 4.074 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2CC)cc1 33779738 VUIOJCNDYCIATL-HNNXBMFYSA-N 471.558 4.058 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccccc3)CC2)cc1 36370268 MDZNWBSRMUOZDD-RDPSFJRHSA-N 455.649 4.287 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccccc3Cl)nnc2c1-c1ccc(OC)c(OC)c1 40372682 DHUPNHIZTHBFOL-UHFFFAOYSA-N 467.913 4.169 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(C)C)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 57142629 NQBXAZUVKPFFEI-ZCWUUALQSA-N 471.985 4.476 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2)c1 57487452 DJXZSTUNLHTVTK-UHFFFAOYSA-N 451.573 4.173 0 40 JIAB Cc1cccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c1 64439094 KLOHWQJPWRHJAM-UHFFFAOYSA-N 457.515 4.431 0 40 JIAB Cc1cc(F)ccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(O)n1 64774614 MBZRFNGFWDAXAD-AWEZNQCLSA-N 469.542 4.406 0 40 JIAB NC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2nccs2)cc1 67295268 RBXJZGAUOPVJRU-CLCOLTQESA-N 469.320 4.235 0 40 JIAB CC(=O)Nc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 101223830 BCRALWJTFKMIOT-VJBWXMMDSA-N 461.905 4.350 0 40 JIAB COC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(Cl)c3)[C@@]1(C)Oc1ccc(Br)cc12 104771169 JLTLWUDBSQKUKZ-GJYPPUQNSA-N 467.772 4.436 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C1=O)N1CCOCC1 106695444 XWTSUTAHGXIZNB-YBEGLDIGSA-N 467.330 4.149 0 40 JIAB O=C1C[C@@H](SC(=S)N2CCN(Cc3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1Cl 113560558 SJLOBUJPDJVQHA-GOSISDBHSA-N 494.469 4.461 0 40 JIAB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@@H](C(C)=O)[C@@H](C(C(C)=O)C(C)=O)C[C@H]4[C@@H]3CC[C@@H]2C1 118917615 WWSXFPXFVRGNOL-HDMGBMMLSA-N 472.622 4.365 0 40 JIAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 197469482 FWYYYOQSOJNYEW-OAHLLOKOSA-N 478.376 4.136 0 40 JIAB C[C@H](NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222659546 QAAXNDQWYGITIO-KRWDZBQOSA-N 486.977 4.184 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc(OC)c(OC)c1 223320148 UACWMKAJLGNXQZ-IBGZPJMESA-N 467.393 4.497 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1c(Cl)cccc1Cl 224110493 DVOVJAZFBWAZMB-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 224448665 QAOYSDICRNHBMP-BCHFMIIMSA-N 494.613 4.400 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(Cc2ccncc2)cc1 225173390 PMNFXHDYUJCTIF-UHFFFAOYSA-N 493.629 4.427 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1 225711066 UNQBVXZKEJTHEH-KRWDZBQOSA-N 477.399 4.026 0 40 JIAB CCc1nc(C)c(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)[nH]1 257334920 YHVXXDWICJMSNN-SANMLTNESA-N 489.060 4.152 0 40 JIAB Cc1ncsc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257339093 ZAELKDOLITYHSL-PXNSSMCTSA-N 462.015 4.417 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)c1C 408614991 KOSQOEWLFQMAST-QFIPXVFZSA-N 455.558 4.268 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 408622393 NNSSHPFRXZRGAQ-VIFPVBQESA-N 471.284 4.326 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)S(C)(=O)=O)cc1 408623186 DSMNAFHAFAXPPM-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccccc1Cl 408917430 UIFUCPFPJQPBCQ-VIZOYTHASA-N 451.704 4.261 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409112718 BZHXAFZWGGLJBA-UHFFFAOYSA-N 458.967 4.187 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(F)c1 409130371 HNZGMCZTZKPDQM-LZYBPNLTSA-N 496.310 4.297 0 40 JIAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccc(Br)cc1 409344967 LUHOGUGMXBWTBG-UHFFFAOYSA-N 477.384 4.379 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)cc1C 409377069 GAMMYGOXTDWIIZ-CQSZACIVSA-N 457.379 4.350 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1 409408331 BRLIIWSXQNVHDG-UHFFFAOYSA-N 452.576 4.394 0 40 JIAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCCn1cccn1 585274296 IJTKTOIIODDUOS-UHFFFAOYSA-N 486.012 4.420 0 40 JIAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cccc(Cl)c1)CC2 643581744 WTPXURDITHFMKJ-REWPJTCUSA-N 478.077 4.160 0 40 JIAB CCCn1c(SCc2nc(-c3cccc(OC)c3OC)no2)nc2ccc(F)cc2c1=O 669560108 NDPYYFKAJZXOLT-UHFFFAOYSA-N 456.499 4.305 0 40 JIAB COc1ccc(CCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1OC 903455 FJRGHLQTRWMQEN-UHFFFAOYSA-N 481.618 4.197 0 40 JIAB COc1ccc(OC)c(-n2c(N)c(C(=O)NCc3ccccc3)c3nc4ccccc4nc32)c1 2386548 YDDRCAMFMUYYMM-UHFFFAOYSA-N 453.502 4.103 0 40 JIAB O=c1c2c3c(sc2n(CCN2CCCCC2)c(=O)n1CCc1ccccc1)CCCCC3 2439996 MELRQWHNLSBOED-UHFFFAOYSA-N 451.636 4.222 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)N3C(=O)c4cccc(N)c4C3=O)cc12 2659532 PBLIULOMLBQVSN-UHFFFAOYSA-N 470.432 4.433 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@@H]1c1ccccc1 2758629 XXZPDMDINKUTPT-LJJBLSSYSA-N 490.968 4.322 0 40 JIAB CC(C)c1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)cc1 3022673 DYMGWTMFBJJERD-UHFFFAOYSA-N 470.522 4.409 0 40 JIAB COc1ccccc1CNC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 3325016 JSRZCXGWWMPPLU-UHFFFAOYSA-N 481.393 4.250 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2C)sc2c1CC[C@@H](C)C2 3379117 PIHXPTVQRKIIQT-KGLIPLIRSA-N 485.635 4.359 0 40 JIAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 3430662 REKWMLMPWABBNP-UHFFFAOYSA-N 495.582 4.362 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4cc(C)c(C)cc4n23)n1 6089395 VGUOCCXWSOQSKA-UHFFFAOYSA-N 469.592 4.101 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCCCC3)cc2c1 6198345 HONWDODZOYMEDX-RUZDIDTESA-N 472.593 4.099 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cc2ccccc2cc1O 6905430 ZELVKAONGBJZLK-UHFFFAOYSA-N 464.547 4.190 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 8582491 COQBQFMVUINETO-XMMPIXPASA-N 492.624 4.001 0 40 JIAB Cc1cccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Br)cc3)n2)c1 8612345 QHCWSTSNYAXPFQ-UHFFFAOYSA-N 450.358 4.407 0 40 JIAB CCc1ccc(OCc2nnc(SCC(=O)Nc3cc(C)on3)n2Cc2ccccc2)cc1 8621001 JPLXZPUWLHPNMH-UHFFFAOYSA-N 463.563 4.495 0 40 JIAB CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@H](C)c1ccccc1 8791817 KYNCVQJNDCGRKD-YYYOEXEQSA-N 479.646 4.443 0 40 JIAB biogenic O=C(CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1)NC(c1ccccc1)c1ccccc1 8837900 KMORKLCPJBXXBM-UHFFFAOYSA-N 479.949 4.012 0 40 JIAB CCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1 8854241 NMJGHYGTJFWWDM-VIICAESSSA-N 453.535 4.042 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(C)cc2)c(=O)c2cc(F)c(N3CCN(CC)CC3)cc21 9119096 AGFQUNNYQIMSRE-UHFFFAOYSA-N 485.625 4.224 0 40 JIAB CCCn1c(CCC(=O)NCc2cccc(Cl)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9156712 BGTVZBZPKSAIAD-UHFFFAOYSA-N 489.041 4.133 0 40 JIAB C[C@H](C1CC1)N(CC(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9222873 BQIOXESDQHWFBX-MRXNPFEDSA-N 468.541 4.430 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O 9324066 WCSJCMLERXTYEQ-RIYZIHGNSA-N 484.677 4.146 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccc(Br)o3)scc12 9381369 ADDCRVHBMBZZOG-UHFFFAOYSA-N 488.319 4.232 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)cc1OC 9403245 AXSIFASVPZARRA-UHFFFAOYSA-N 492.528 4.134 0 40 JIAB COc1cc(NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCCC4)cc(OC)c1OC 9409643 FLCKQFJCRMFFDC-UHFFFAOYSA-N 453.491 4.024 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1)c1cccc(Cl)c1 9426061 KBOAJGAIYSUEMB-UHFFFAOYSA-N 478.014 4.151 0 40 JIAB COc1ccc(OCCCC(=O)OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 9485627 AGCGPFDEHVKEIZ-HXUWFJFHSA-N 468.531 4.430 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1sccc1-c1ccccc1 9490958 JHUXMKAZQXMVSD-UHFFFAOYSA-N 497.642 4.289 0 40 JIAB COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)cc1 9492652 MWFXSBNNYRQZSS-UHFFFAOYSA-N 471.623 4.041 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)c2nn(C)c(=O)c3ccccc23)c2c[nH]c3ccccc23)cc1 9579640 ZPOLQAYRZOSMOP-HSZRJFAPSA-N 465.557 4.043 0 40 JIAB COc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccccc4Br)c3C)ns2)c1 9639075 RWGIBJYYYANBJD-UHFFFAOYSA-N 471.340 4.118 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H]1CCCc3ccccc31)n2CC 9703356 YAPMXHORVKFBMA-QFIPXVFZSA-N 482.650 4.213 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9714207 FAIQOLCGLMJKDA-SFHVURJKSA-N 484.581 4.311 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc2c(c1)OCO2)NCc1ccccc1 9749884 YBZHJXSIDJZDRM-UHFFFAOYSA-N 499.548 4.328 0 40 JIAB COc1ccc([C@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)N2CCCC2)cc1 9762582 DTWPJKRFSSVRAO-FQEVSTJZSA-N 459.575 4.329 0 40 JIAB COc1cccc(CNC(=O)CSc2nnc(Cc3cccs3)n2-c2ccccc2)c1 9783489 QEAPHVIZDVNUTL-UHFFFAOYSA-N 450.589 4.337 0 40 JIAB COc1ccc(CCn2c(SCC(=O)Nc3cccc(C)c3)nc3ncccc3c2=O)cc1OC 9830373 BOXGBCDIXLISHG-UHFFFAOYSA-N 490.585 4.091 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 9832082 MAJPJQYJQQTYKX-CYBMUJFWSA-N 458.927 4.158 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3F)nnc12 10058648 LWVOLTRXICHLCC-UHFFFAOYSA-N 457.506 4.099 0 40 JIAB CSCC[C@@H](NC(=O)c1ccco1)C(=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 10481869 RHZFELDBJQWOCR-HSZRJFAPSA-N 488.613 4.359 0 40 JIAB O=C(c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)N1CCN(c2nccs2)CC1 10503999 FIWPPRFGAMAXMQ-UHFFFAOYSA-N 497.429 4.213 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)COc2ccc(Br)cc2Cl)CC1 11432577 MJDRZLAQESDOAY-UHFFFAOYSA-N 451.748 4.359 0 40 JIAB CCCCOc1ccc(C(=O)N(Cc2ccc(Br)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11914035 CVDMJVCVCOPCHF-MRXNPFEDSA-N 470.385 4.051 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(C(C)=O)c[nH]2)ccc1N1CCCCC1 12507899 OPRXKEODXJNPLO-UHFFFAOYSA-N 496.589 4.269 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)c1 12521203 YUMZCYFOFRBJNY-XMMPIXPASA-N 481.618 4.146 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1F 12621579 VGXSMBGGTFKBQP-RPWUZVMVSA-N 464.562 4.135 0 40 JIAB C[C@H](NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1cccc2ccccc12 12690165 SEYXTMJSTTWOTB-SFHVURJKSA-N 459.546 4.096 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)NCC4(CC(=O)O)CCCCC4)c(C)c13)CCC(C)(C)O2 12898975 MOMQREAJZMCQLU-UHFFFAOYSA-N 485.577 4.298 0 40 JIAB biogenic CC(=O)c1c(C)nc(C)nc1SCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12924518 HFOFSXPORXZPIY-UHFFFAOYSA-N 474.630 4.322 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3cccs3)CC2)cc1 12980806 FASKOMQNXSATTG-QHCPKHFHSA-N 470.616 4.063 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 13032279 GERQEIUQZGBJGS-SANMLTNESA-N 485.588 4.212 0 40 JIAB CC(C)[C@H](Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@H](C)C3)C(=O)NC(N)=O 13134178 HRYNLAJGOGPTEE-SGTLLEGYSA-N 488.610 4.023 0 40 JIAB COCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)c(OC)c1 13497205 NZDFFOCVYKMPFZ-QFIPXVFZSA-N 460.596 4.044 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499542 PQVHXFKXRIYFLK-QHCPKHFHSA-N 452.603 4.064 0 40 JIAB CNC(=O)c1cc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)ccc1OC 13681066 VBOIMBSVSTUUDY-UHFFFAOYSA-N 456.589 4.456 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cn(C3CC3)c12 13719203 LKWQJWJQTZLJGD-UHFFFAOYSA-N 467.516 4.202 0 40 JIAB O=C(Nc1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=NN12 13770246 QPQIOLDMZCIALO-LGTXBLIGSA-N 486.531 4.357 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(Br)cc1O 13881040 YXYPEUIYQOLZLG-CAOOACKPSA-N 477.336 4.147 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnnn2Cc2cccs2)cc1 14129351 SVRQZPIDIGAKOR-QFIPXVFZSA-N 490.614 4.262 0 40 JIAB COc1cccc(-n2c(S[C@@H](C(=O)N3CCOCC3)c3ccccc3)nc3ccccc3c2=O)c1 14142237 SXFOPQWCVNTOMA-XMMPIXPASA-N 487.581 4.087 0 40 JIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 14252131 BPELXMKXBRJNEV-FQEVSTJZSA-N 471.535 4.068 0 40 JIAB C/C=C/C=C/C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1 15701393 DJLDLLXKNWPZDD-DSXPNFDZSA-N 461.971 4.048 0 40 JIAB CN(CCOc1cccc(Cl)c1)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O 16047054 OZBTZFVDKDRVDJ-AREMUKBSSA-N 463.965 4.298 0 40 JIAB COc1ccc(OCCNCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccc(OC)cc2)cc1 16695685 XHMXEUPTXURWCR-AREMUKBSSA-N 459.546 4.050 0 40 JIAB CC(=O)Nc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(-n3cccc3)c2=S)cc1 16778169 FCQNPEJIDVZZIU-UHFFFAOYSA-N 466.954 4.444 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)sc2c1 16890524 MHXBRCLDUFXXGQ-UHFFFAOYSA-N 492.582 4.258 0 40 JIAB O=C([C@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)c2ccccc2O1)N1CCOCC1 16964368 GJECDXBXQTZSFY-HHHXNRCGSA-N 497.526 4.308 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccccc2OC)s1 17287161 BXTWHWVKUOZZKC-UHFFFAOYSA-N 480.633 4.089 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N[C@H]1CCCc2ccccc21 20023027 ALHHXKGRGDJROY-NRFANRHFSA-N 462.999 4.134 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)c2ccccc2OC)cc1 20490132 XXMJHPCGCLVPAL-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2)c2ccccc23)cc1C 20574164 FIBKOHLZAINNBL-SANMLTNESA-N 457.555 4.222 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCN(CCc5ccncc5)CC4)c(C)c3cc2c1C 20624112 AYSPESUSHJDTNK-UHFFFAOYSA-N 473.573 4.097 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1)c1cccs1 22226794 JJEALJAXGHYKBQ-UHFFFAOYSA-N 479.587 4.070 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22430262 LJXXCTWMGATIIP-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607878 QVKABLMCOSYKPW-UHFFFAOYSA-N 481.549 4.168 0 40 JIAB CCOC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26119724 SPNPJMBASXQAAB-UHFFFAOYSA-N 476.620 4.402 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1 32459264 RNQXCGVPXVKQOC-UHFFFAOYSA-N 454.509 4.319 0 40 JIAB CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1 32778194 RTJMZBPJWOJBPL-UHFFFAOYSA-N 456.564 4.061 0 40 JIAB COc1ccc(NCC(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 33010722 FHMXFCPEWRVVPJ-UHFFFAOYSA-N 493.629 4.188 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1 36321633 QTGZRPJMFZSATR-UHFFFAOYSA-N 465.575 4.058 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)cc1 40400460 BQYVAIOPVOQYIB-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5ccccc5OC)c(=O)n42)c2ccccc2CC3)cc1 58856721 VKRHGJAKVCDOPZ-CMISJSSVSA-N 480.589 4.336 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)cc1 62606607 MNUXLQRSUGWOTM-FQEVSTJZSA-N 487.482 4.212 0 40 JIAB Cc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C(C)C)cc5)cc4c3=O)CC2)cc1 67262371 IGSRCKROHQFOFL-UHFFFAOYSA-N 483.616 4.334 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2cccs2)c1 67689527 QEAWRKYFVVSGOK-UHFFFAOYSA-N 481.599 4.449 0 40 JIAB COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cc(Cl)c(OC)cc3OC)C2=O)cc1 71768953 ZDROTHRCCXGKFQ-UHFFFAOYSA-N 485.968 4.296 0 40 JIAB Cc1ccc(S(=O)(=O)N2/C(=C/COc3ccccc3)[C@H](N3CCN(C)CC3)c3ccccc32)cc1 102810327 XSTOZHPYWKLDNT-FZLFTDMCSA-N 489.641 4.455 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 223187995 DKDGSDPIAVHTHZ-IAGOWNOFSA-N 461.400 4.332 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 223194338 NSJHAFZCKGBLGC-SJORKVTESA-N 489.410 4.442 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)o1 223325281 JEBKTLCZXAPBTP-IMRHEYAYSA-N 463.559 4.500 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2O1 223412127 KSVHEBOZGJKMIY-UTKZUKDTSA-N 460.596 4.049 0 40 JIAB Cc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCC2)cc1 223813562 OELAXDBBRBHYQD-HXUWFJFHSA-N 450.579 4.175 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)NCCSCc1ccccc1Cl 224769063 JZYBIUIHVKONJQ-UHFFFAOYSA-N 450.807 4.323 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 224902540 GWSVURXPPOPPHV-UHFFFAOYSA-N 479.602 4.438 0 40 JIAB O=C(NCCSC1CCCC1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 225555030 ZCOPGRHZJCSPMP-OAQYLSRUSA-N 481.039 4.088 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 225907839 LPSBLBFGSVLCJR-QGZVFWFLSA-N 484.449 4.403 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3C[C@H](C)C[C@@H](C)C3)cc(C(F)(F)F)n2)cc1 225932566 KCSQIHVBDMBVQH-ZIAGYGMSSA-N 453.534 4.473 0 40 JIAB COCCNc1nc(C2CCN(CC(=O)Nc3nc(C)c(C)s3)CC2)cc2ccccc12 257218514 DDKDXZDOLGLRLS-UHFFFAOYSA-N 453.612 4.185 0 40 JIAB O=C(c1cccc(Oc2ncccn2)c1)N1CC[C@@]2(C1)CN(c1ccc(Cl)cc1)C(=O)O2 257297043 RFNQOAPJMYTSBK-HSZRJFAPSA-N 450.882 4.164 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1[C@H]2CCCC(=O)N[C@@]2(C)C[C@H]1Cc1ccccc1 257320647 VXSPGUAUPFWCOD-CRRLPVGBSA-N 456.590 4.124 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3ccccc3C)c2)c1 408562037 XDXSDIRZLICNSM-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(F)cc2)cc1 408621203 OQBXCLQQVOXDFD-UHFFFAOYSA-N 456.583 4.414 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3)c(Cl)c2)cc1 408621362 LEUBAPVBBUTQBR-UHFFFAOYSA-N 474.966 4.235 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408652039 DBQBTHVFBPCVGZ-FCEUIQTBSA-N 472.541 4.026 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(C)ccc2C)cc1 408663144 LNFNCYDECDAXRU-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c(Br)cc1OCC(=O)O 409007032 MYRUIRINQNURNA-ZDLGFXPLSA-N 492.347 4.200 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c1OC 409154436 ASNZFDHKOSJFNX-MHWRWJLKSA-N 477.336 4.141 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1Cl 409201522 LWKYCBPAHBTGJL-CHHVJCJISA-N 490.361 4.171 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2F)n1C 409356880 HVJHKGKXXYQAIT-LJQANCHMSA-N 475.977 4.466 0 40 JIAB CCCc1cnc(Nc2cccc(C3(C(N)=O)CCN(C(=O)C4CCCCC4)CC3)n2)s1 585263361 FJDDAEORQWJYPB-UHFFFAOYSA-N 455.628 4.160 0 40 JIAB Cc1c(C(=O)N2CCO[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)oc2ccccc12 643556975 PJWGJAHDVNHZSZ-MUUNZHRXSA-N 476.573 4.216 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)c1 2037845940 OBIUUTVOXOELFO-VWLOTQADSA-N 462.481 4.214 0 40 JIAB Cc1nc(C)n(CCC(=O)N2CCN(CC(C)C)CCCN(C(=O)CC(C)C)c3ccccc3C2)n1 2037912834 QATCTTOPZHYIIG-UHFFFAOYSA-N 496.700 4.055 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCn3ccnc3C)Cc3ccccc31)N2CC 2037940833 MRWNIPYOVDSRIM-RPWUZVMVSA-N 465.642 4.000 0 40 JIAB Cc1nc2ccccc2n1[C@H]1C[C@H]2CN(C(=O)Nc3cccnc3)C[C@H]2C[C@@H]1Oc1cnccn1 2332242892 XVKVVBRCOJZEAG-PLWWPAAYSA-N 469.549 4.092 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)cc2c1 1372985 MAGFVADEPMRXNX-UHFFFAOYSA-N 476.556 4.046 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 2654280 YQYGXQCKMPGGAH-UHFFFAOYSA-N 484.339 4.166 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)s1 3203422 MYHRAVMPRFLZFU-UHFFFAOYSA-N 471.000 4.395 0 40 JIAB C[C@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1)C(=O)Nc1ccc(Cl)cc1Cl 3239412 KGJQVRVHONBVMS-LIRRHRJNSA-N 475.328 4.498 0 40 JIAB C[C@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 3384516 QCJMQBLWFNRHPB-LBPRGKRZSA-N 464.952 4.051 0 40 JIAB CCN(CC(=O)Nc1ccccc1Br)CC(=O)Nc1ccccc1C(F)(F)F 3386316 JWVACWLLCIYIRG-UHFFFAOYSA-N 458.278 4.367 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)cc1 8438530 ZXIWIMYMVFOCFC-OCEWKHMESA-N 494.572 4.026 0 40 JIAB CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 8451764 ZIUSFERFLJPWLJ-MHWRWJLKSA-N 496.326 4.070 0 40 JIAB CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)c1 8810148 BGUPZLPOLSFMTR-UHFFFAOYSA-N 461.902 4.491 0 40 JIAB NC(=O)c1ccc(NC(=O)[C@@H]2CCCc3sc(NC(=O)c4ccc(Cl)cc4)nc32)cc1 9073560 QNCIPACSNQNXRE-MRXNPFEDSA-N 454.939 4.206 0 40 JIAB CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3Br)ccc21 9166146 IHNQAXQHHZSAJR-UHFFFAOYSA-N 453.358 4.021 0 40 JIAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@@H]3CCCO3)c3nc4ccccc4nc32)cc1 9281599 VPKVHBIUUCXYDU-SFHVURJKSA-N 474.517 4.059 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(COc4ccc(Cl)cc4)s3)CC2=O)cc1 9288754 MBGUXALYUBDALW-CQSZACIVSA-N 472.954 4.161 0 40 JIAB COc1cccc(-n2c(SCC(=O)NCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)c1 9416370 QMCSEPLIMCLIHT-UHFFFAOYSA-N 470.554 4.284 0 40 JIAB O=C(CSc1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9442483 FEKVXHOPZPZSHS-UHFFFAOYSA-N 464.499 4.170 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)NCc4ccc(OC)c(OC)c4)ccc3c2=O)cc1 9481977 CNSRZVVDKPIDRF-UHFFFAOYSA-N 475.497 4.181 0 40 JIAB biogenic Cc1nc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(sc2n1)CCC3 9507496 UWRBWFHKEYLBLV-CQSZACIVSA-N 479.631 4.406 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl 9562548 SIGTVFAFDSNHJP-UHFFFAOYSA-N 499.372 4.021 0 40 JIAB O=C(CSc1nnc(NC(=O)COc2ccccc2)s1)Nc1cccc(C(F)(F)F)c1 9599938 YAIRRSLCPADSPY-UHFFFAOYSA-N 468.482 4.305 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC3CCCCCC3)nc3ccccc3c2=O)cc1OC 9632492 XQYMPVCYSUWWSX-UHFFFAOYSA-N 467.591 4.334 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)C1CCCCC1 9641842 UDOMQRRZACAFON-UHFFFAOYSA-N 462.543 4.158 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1ccc(OC)c(OC)c1 9731881 JSWNKYQERJXEBU-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 9892092 RTNKFEDXKKWZTE-IZZDOVSWSA-N 455.561 4.362 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)cc1Cl 9974661 ZQLCUYTYJZGYOU-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 10146593 LITHGYZRCQXPMT-NRFANRHFSA-N 473.392 4.286 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3o2)c1)[C@H]1CCCN1S(=O)(=O)c1cccs1 10187005 JCBDTDXNGRCABY-GOSISDBHSA-N 453.545 4.348 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 10296257 ZKLJVCLNVFGWIF-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB C[C@H]1Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(OCc5ccccc5)cc4)C3=O)ccc2O1 10298783 KBQRPYHWAJHAPX-XYLCRUHJSA-N 454.482 4.255 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300255 QRGXCSABLORCNW-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB Cc1ccc(CSCCNC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10334528 IPXOFBBRUJNRJH-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB COc1ccc2cc(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)ccc2c1 11124934 BLBSHLZYAXUFLV-UHFFFAOYSA-N 490.984 4.358 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(CC(C)C)[C@H](C(=O)NC(C)(C)C)c2ccccc2Cl)no1 12491808 SRXQWFIFTIWWGW-QFIPXVFZSA-N 477.005 4.496 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 12568820 HQPPHVIOUAYJOA-UHFFFAOYSA-N 496.960 4.141 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)[C@H]1CC(=O)N(c3ccccc3OC)C1)CC2 12686322 AEWZRRGMGGCOEG-KMRXNPHXSA-N 486.568 4.240 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)Nc1ccccc1SCc1ccccc1 12687905 YSGPUOXPQXVNCL-AREMUKBSSA-N 473.554 4.147 0 40 JIAB COc1ccc(-n2nnnc2SCCCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1 12768802 LDCGTQSXVVAGTD-UHFFFAOYSA-N 462.457 4.465 0 40 JIAB O=C(Cn1cnc2cc(-c3ccc(Br)cc3)sc2c1=O)Nc1ccc2c(c1)OCO2 12775230 NGDRYDPBGBDWGQ-UHFFFAOYSA-N 484.331 4.255 0 40 JIAB CC(C)n1c(SCC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)nc2cc(Cl)ccc2c1=O 12808936 GNCMEKOEHXFFPY-LJQANCHMSA-N 471.026 4.114 0 40 JIAB Cc1ccc(CCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1Cl 12855338 UHFUZWXBALLVGI-UHFFFAOYSA-N 467.919 4.383 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 13063278 UARQTHNNIVDRFV-LIRRHRJNSA-N 459.395 4.472 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)CNC(=O)c1cccc(Cl)c1 13099091 XFAAXKHTEFOUAY-UHFFFAOYSA-N 492.384 4.471 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)C2=O)cc1 13119742 GTJBSVCFPLGACO-PXDATVDWSA-N 461.543 4.027 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCc2csc(N(C(C)=O)c3ccccc3)n2)CC1=O 13127641 GFUHQYBQTWEEME-IBGZPJMESA-N 463.559 4.486 0 40 JIAB CCOCCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccc(CC)cc1 13506271 AUCNBLAVDVJDJK-RUZDIDTESA-N 499.677 4.096 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)c1 13507926 WUDYSMGOOKHKPM-AREMUKBSSA-N 489.572 4.241 0 40 JIAB COC(=O)c1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 14399019 YVMPFHRXAARRMV-UHFFFAOYSA-N 473.378 4.273 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)c2)cc1F 14404790 PDKUXYSFDLFQAN-QHCPKHFHSA-N 496.539 4.327 0 40 JIAB Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 14538696 CCXVMXVGDYWPBN-JOCHJYFZSA-N 477.008 4.024 0 40 JIAB COc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1S(=O)(=O)Nc1ccccc1Cl 15589880 MUDHCSZFEHIUTP-UHFFFAOYSA-N 456.911 4.278 0 40 JIAB Cc1cc2occ(CC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2cc1C(C)C 16050676 UHKJLXQKNZCTTC-UHFFFAOYSA-N 456.564 4.067 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 16992966 NBXSTJHBEQWLTR-KRWDZBQOSA-N 482.512 4.297 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 18068119 AUPQKCUGFNPISI-ZRBLBEILSA-N 464.905 4.414 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007920 CQFSGBGAMOENQO-HXUWFJFHSA-N 495.345 4.256 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 20008286 URKVSQGXOVUDTK-AOMKIAJQSA-N 460.958 4.246 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)cc1 20037655 CWTWWIOCZKRPPF-HXUWFJFHSA-N 469.003 4.171 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 20044068 OUDWYJKPDOKTIK-QFIPXVFZSA-N 484.549 4.060 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 20049333 TYTBFUBTFJDJKL-RUZDIDTESA-N 458.543 4.170 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 20241982 IQCKKRJXPZVUIT-UHFFFAOYSA-N 451.386 4.087 0 40 JIAB COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 20487793 UIAPLWDQNJLENS-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB C[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)N1CCN(Cc2ccccc2)CC1 21866056 WZMILFAKZVFNFW-INIZCTEOSA-N 457.600 4.246 0 40 JIAB COC(=O)c1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 21959523 GPPGQVBYNYUQGN-UHFFFAOYSA-N 450.485 4.299 0 40 JIAB O=C(NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O)c1cc(C2CC2)nn1-c1ccccc1 23121785 MIJFPVKQVLWRCI-HMAPJEAMSA-N 476.533 4.355 0 40 JIAB O=C(NCCSCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609796 JNXCZHIMHHWCRR-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB COc1cc(COC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc(Cl)c1OC(F)F 24830854 GZHCVXDDMNLKTP-UHFFFAOYSA-N 454.809 4.487 0 40 JIAB O=C(Cn1c(S)nnc1-c1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 25056562 RJNQWTJCZHHOCI-QGZVFWFLSA-N 456.955 4.022 0 40 JIAB Cc1sc2ncn(CCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)c(=O)c2c1C 27575475 KACBWLKQXHEYPZ-SFHVURJKSA-N 458.653 4.116 0 40 JIAB COc1ccc(OC)c(CN2CCN(C(=O)c3sc(NC(=O)C(C)(C)C)cc3C)CC2)c1 29985401 WTKOHEFQBVWMQN-UHFFFAOYSA-N 459.612 4.016 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 30759004 AYNSNLKHPKCHOW-LJQANCHMSA-N 469.003 4.027 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 30834229 MLAJUFHXEJLAMC-SCXNTYLCSA-O 456.566 4.143 0 40 JIAB Cc1cccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1 32674586 OXZIATFQXQHDST-UHFFFAOYSA-N 492.597 4.127 0 40 JIAB CN(C)[C@H](CNC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)c1ccccc1 32945210 NHKXQIMMWAABMJ-JOCHJYFZSA-N 497.020 4.202 0 40 JIAB CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1OC 35304305 BGMJIATXSKBTLD-GRSHGNNSSA-N 462.474 4.437 0 40 JIAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38831329 MFTNXOXXPZIIEB-UHFFFAOYSA-N 476.448 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)cc1 40040457 JEIPIJCDBYEZDU-WOJBJXKFSA-N 479.602 4.134 0 40 JIAB CC(C)Cn1cnc2nc(COc3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n21 41076909 VZFWDALPHLVYLC-UHFFFAOYSA-N 496.365 4.141 0 40 JIAB CC(C)C(=O)N1CCCc2ccc(NC(=O)C(=O)NCC3(c4cccs4)CCCC3)cc21 49512119 AGZFQCSQUZBICI-UHFFFAOYSA-N 453.608 4.250 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C)c(C)c2)c1 57487718 VHCFKGCAONNXJD-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)NCc1ccc(F)cc1 57489131 YNGYEFSGQAUAML-UHFFFAOYSA-N 459.593 4.310 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)N(C(C)=O)N=C(c1ccccc1)N2c1ccccc1 58951301 CGZYCEMFCNVJQO-VWLOTQADSA-N 455.543 4.484 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCc3ccccc3Cl)n(Cc3cccs3)c(=O)c21 64817525 LSZOWWUOSKXIRS-UHFFFAOYSA-N 488.038 4.093 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc(OC)c1 67216306 USUYZQZUGAXYLD-UHFFFAOYSA-N 483.571 4.204 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(CC(=O)Nc4cccc(C)c4C)CC3)cs2)cc1 95357406 YCLJGXRVKYVZPR-UHFFFAOYSA-N 491.661 4.006 0 40 JIAB COc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@@H]3CCOC(C)(C)C3)c(=O)n(C)c2c1 96118044 ABTCMWAOIZTGJI-FOIQADDNSA-N 468.579 4.053 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 139148939 IRFRLOOHPBAUQO-UHFFFAOYSA-N 490.940 4.205 0 40 JIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 216399208 FIKIWPWSVVJEQQ-QFIPXVFZSA-N 458.511 4.431 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1 222730525 WOMIUDWAYDMBPB-NRFANRHFSA-N 490.600 4.031 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccc3ccccc23)cc1C(=O)N1CCC(C)CC1 222859695 SPIBSLOMJPWJMB-UHFFFAOYSA-N 452.576 4.199 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1 223480290 WMQFOQKEKOYLKL-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(F)cc2Br)o1 223595593 PYXWRTMWKSPZHJ-RBUKOAKNSA-N 462.344 4.208 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 223665690 SMHWHLGJJPTROC-FGZHOGPDSA-N 454.983 4.370 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1C 223934775 TZXPNLCAOAZLTG-GOSISDBHSA-N 499.460 4.347 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 224303038 FIUZLFJBAUSBAH-INIZCTEOSA-N 465.363 4.157 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2sccc2C)ccc1OC 225285914 UPWWVVAUSMDXIY-NHCUHLMSSA-N 468.604 4.222 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225459547 ATKRRXRWXSAXGQ-FGZHOGPDSA-N 469.636 4.321 0 40 JIAB Cc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2 225499663 MBJCRRCGOCNXRS-FQEVSTJZSA-N 466.550 4.238 0 40 JIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505557 OOTDVUGVGJNQFP-QGZVFWFLSA-N 487.474 4.444 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)C2CCCCC2)cc1 226061345 ZYXDXCAMOMDXGP-UHFFFAOYSA-N 494.617 4.016 0 40 JIAB CCc1ccc(C(=O)N2CCC(COc3ccc(Cl)cc3)(CC(=O)N3CCOCC3)CC2)cc1 257243469 IHDCZVFXZBHBPM-UHFFFAOYSA-N 485.024 4.453 0 40 JIAB CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@H]2O[C@H]3c4ccc(C)cc4OC(C)(C)[C@@H]3C[C@H]2C1 257315199 VAIZVTCRDNAAEM-MVRIJGFHSA-N 476.617 4.208 0 40 JIAB Cc1cc(C)n(Cc2ccc(C(=O)N3CCC[C@H]3c3nc(Cc4ccc(F)cc4)n[nH]3)cc2)n1 257316561 VGBYQPIJJRMCNH-QHCPKHFHSA-N 458.541 4.374 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)cc3C)Oc3cc(C)ccc32)cc1 260846250 JNTKTMRPMCANGL-AREMUKBSSA-N 494.613 4.072 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 408622131 MOWSQUACMOOQRS-VIFPVBQESA-N 471.284 4.326 0 40 JIAB CN(C)c1ccc(-n2cccc2/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409377999 LKGMOBHCJGSMDQ-JLPGSUDCSA-N 486.597 4.165 0 40 JIAB COc1ccc(OC)c(-c2csc(N(CCCN3CCOCC3)C(=O)c3ccccc3)n2)c1 881178 DTKBBZJSVULDRV-UHFFFAOYSA-N 467.591 4.196 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)o2)cc1 922209 YGHNZKBPSKTOHU-UHFFFAOYSA-N 474.608 4.115 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1 1223749 XEZSJKDPGGACTF-UHFFFAOYSA-N 474.542 4.216 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccccc2)cc1 1376384 QZGBHONDPYMREW-HHHXNRCGSA-N 495.539 4.124 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccccc1Cl 2059942 CPIHMTFNTYOCKG-CVGPFBNFSA-N 474.969 4.215 0 40 JIAB CCN(CC)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)C[C@](C)(CC)OC3 2403935 IJTMKXQPXKAOSO-VWLOTQADSA-N 484.670 4.071 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(S(=O)(=O)N4CCOCC4)s3)ccc21 2617701 NIOKPYGYASQXRY-UHFFFAOYSA-N 483.615 4.078 0 40 JIAB CC(C)(C)C(=O)Cn1c(=O)n(CCCCCC(=O)Nc2ccccc2)c(=O)c2sccc21 2687312 KCMRUGKYGAUIBL-UHFFFAOYSA-N 455.580 4.039 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NCCc1ccc(Cl)cc1)c1ccccc12 2688099 CZNLFQIXPJOCPP-UHFFFAOYSA-N 463.950 4.418 0 40 JIAB Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1C 3215376 SKKHSFPZHZJYFK-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB C[C@@H]1CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)C[C@@H](C)O1 3217940 VJCCZFLVWPFBET-VXGBXAGGSA-N 461.342 4.183 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3333020 KIGGTIVLHYPHOD-FQEVSTJZSA-N 451.832 4.081 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCCCC(=O)c2ccc(F)cc2)cc1 3477677 JXUYKTPIDUXSEQ-UHFFFAOYSA-N 485.533 4.479 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N(C(C)C)C(C)C)nnc23)cc1 3511900 JEYAXKZKTOXYEP-UHFFFAOYSA-N 463.607 4.138 0 40 JIAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 4089895 CDGLAEBDXVFXHN-UHFFFAOYSA-N 450.358 4.323 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2-c2ccccc2)s1 6135551 KMTPJZDETZWLSN-UHFFFAOYSA-N 469.571 4.163 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCc2ccccc2)C(=O)CCC(=O)Nc2cc(C)ccn2)c1 8995204 WMIXULDLKDTQHU-UHFFFAOYSA-N 472.589 4.118 0 40 JIAB O=C(CNc1cccc(S(=O)(=O)N2CCCCC2)c1)Nc1ccccc1C(=O)Nc1ccccc1 9127916 JPEUTKGGYWJOBR-UHFFFAOYSA-N 492.601 4.164 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(s3)CCC4)ccc2OC)cc1 9157135 OEOZMDGJAAGRLU-UHFFFAOYSA-N 458.561 4.307 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1C1CCCCC1)NCC(=O)Nc1ccc(F)cc1 9254538 FUYYEMGWHOPYBL-UHFFFAOYSA-N 457.531 4.029 0 40 JIAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3ccc(Cl)cc3)n(C)c2=O)c1 9292917 XUNPIKVCMYTFBM-INIZCTEOSA-N 463.969 4.003 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2=O)cc1 9329250 YHQXLYXFMADABQ-QUCCMNQESA-N 457.530 4.178 0 40 JIAB Cc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 9392262 SLAZIFWOYMSAEV-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 9415675 WAUWXHMXDBGIMG-UHFFFAOYSA-N 498.539 4.133 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 9425776 XAWZSMAJRRZWGM-CEDHKZHLSA-N 467.363 4.030 0 40 JIAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C3c4ccccc4Oc4ccccc43)cc12 9428233 CGNFFXBOHOAFCQ-UHFFFAOYSA-N 456.498 4.142 0 40 JIAB O=C(CCc1ccc(-c2ccccc2F)o1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9465819 JDRUAQUCLUFFIB-UHFFFAOYSA-N 474.529 4.081 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)nnc2N2CCCCC2)cc1 9468618 ULGZIXHRMJBHLE-LJQANCHMSA-N 490.633 4.422 0 40 JIAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3cccs3)n2C2CC2)n1 9469105 JZGMKLVFZISXHX-UHFFFAOYSA-N 452.569 4.153 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 9494620 PYQHZWBRXYLCHB-FDDCHVKYSA-N 486.528 4.132 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3cc(C)ccc3[nH]2)c1 9508265 BHXXNCFJXYTMIB-UHFFFAOYSA-N 467.016 4.286 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2CC(C)C)cc1 9539785 ANESOTSCWAPKSE-UHFFFAOYSA-N 481.622 4.177 0 40 JIAB O=C(Nc1nc2ccc(Oc3ccccc3)cc2s1)c1cccc(S(=O)(=O)N2CCOCC2)c1 9586693 QIAQVDIOHYDMJE-UHFFFAOYSA-N 495.582 4.362 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)c(Cl)c1 9632929 NCSHPVLEEJHTGO-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ncc(Cl)c(Cl)c1Cl 9642400 FVLAXQJFDFGBQG-UHFFFAOYSA-N 463.502 4.169 0 40 JIAB COc1ccccc1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 9662907 NBUCYWLAARLTEV-UHFFFAOYSA-N 457.596 4.112 0 40 JIAB COc1cc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@H]2CCCO2)cc(OC)c1 9750820 KNJHVHISARWQAL-MRXNPFEDSA-N 495.557 4.070 0 40 JIAB O=C(c1ccc(COc2ccccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9831892 NECKAGRIXHKLJU-UHFFFAOYSA-N 470.978 4.066 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)cc1 9851591 WFLFIZXSAUHYCO-UHFFFAOYSA-N 485.418 4.108 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(C)cc(C)cc2s1 10067144 TYWFUHXAJCCBFU-UHFFFAOYSA-N 473.664 4.452 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 10434488 LFENHXGVXAWYJV-LLVKDONJSA-N 450.866 4.161 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)cc3)cc2)c1C 10443229 CGUDODWJYZRWFN-UHFFFAOYSA-N 482.558 4.258 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 10447032 NSFSWGHVAIJKIJ-UHFFFAOYSA-N 496.585 4.155 0 40 JIAB Cc1cc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)n2)c(C)s1 10520680 IQENNYDGZAPGMM-UHFFFAOYSA-N 456.014 4.401 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CSc2nc(C)cc(C)n2)n1Cc1ccco1 12494347 BFJDDEWXMFMCLM-UHFFFAOYSA-N 496.618 4.358 0 40 JIAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 12628843 BIOOFEHVCKBHFW-UHFFFAOYSA-N 490.610 4.420 0 40 JIAB COc1cc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc(OC)c1OC 12660531 VRKRWENUJHICRF-WIOPSUGQSA-N 488.540 4.461 0 40 JIAB biogenic C[C@H](c1nc2ccccc2s1)N(C)C(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1 12745924 WONJDHIEPCOJDV-OAHLLOKOSA-N 455.561 4.201 0 40 JIAB O=C1c2ccccc2N2C(=O)CC[C@]2(C(=O)Nc2ccc(OC(F)F)cc2)N1Cc1ccccc1 12793931 YVORVDOKSUUFDR-SANMLTNESA-N 477.467 4.406 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 12940454 ADDKGAWJLAXARJ-UHFFFAOYSA-N 458.967 4.087 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)Nc2nc(CN3CCCCC3)cs2)cc1OC 12987786 IINMATBVSBYCDZ-UHFFFAOYSA-N 470.551 4.244 0 40 JIAB O=C(CCCC(=O)N(CC(=O)NC1CCCC1)c1ccc(F)c(Cl)c1)Nc1ccccn1 13027692 JOLHDTACZCOGBT-UHFFFAOYSA-N 460.937 4.075 0 40 JIAB O=C(COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)N1N=C(c2cccs2)C[C@H]1c1ccco1 13108915 UATBIAQCTTWPPX-BXKMTCNYSA-N 493.566 4.191 0 40 JIAB CCCn1c(CCC(=O)N[C@H](C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13120941 ZMPLIPJEDGGRBO-LJQANCHMSA-N 468.623 4.041 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13498732 XDVOWZFLUKRJJY-ZCYQVOJMSA-N 494.640 4.407 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@H](C)CC5)s1 13502598 LRAZITUHNCPZRC-SECBINFHSA-N 471.637 4.232 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1F 13506320 DPCOZQOPNPTTFF-DEOSSOPVSA-N 494.592 4.154 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c(C)c1 13506831 PACYUPVYJNWAPE-AREMUKBSSA-N 473.573 4.460 0 40 JIAB CC(C)n1c(CNC(=O)c2ccccc2F)nnc1S[C@@H](C)c1nc2ccccc2c(=O)[nH]1 13570013 FFPFHMPRYVSSIK-AWEZNQCLSA-N 466.542 4.018 0 40 JIAB Cc1cc(Cl)cc(NC(=O)COC(=O)c2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)c1 13578995 IMYZSZBFMMNEAJ-VQTJNVASSA-N 470.909 4.049 0 40 JIAB C[C@@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 14154633 IWBKLYIAVYGITL-AWEZNQCLSA-N 461.436 4.198 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Sc2nc3ccc(C)cc3[nH]2)ccc1C 14359386 BSYPSZXJNHDFHV-MRXNPFEDSA-N 460.625 4.330 0 40 JIAB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(S(=O)(=O)c6cccs6)CC5)(C4)C2)C3)cc1 16044122 PZJZDNJQTFZJNC-JGSRLKPESA-N 484.687 4.428 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc2ccccc2c1 16545795 YWQOMCMUUZYEFI-UHFFFAOYSA-N 476.295 4.269 0 40 JIAB Cc1cc(N/C=C2\C(=O)N(c3cc(Cl)ccc3N3CCOCC3)C(=O)c3ccccc32)no1 16778349 AOYIWADHDVMOIX-RGEXLXHISA-N 464.909 4.113 0 40 JIAB O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3F)CC2)cs1)NC1CCCCC1 16978494 QJJYNVKLYCVYTB-UHFFFAOYSA-N 459.591 4.018 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3F)CC2)c(C)c1 16994262 MNSSNGWEYCQHJB-HSZRJFAPSA-N 471.598 4.186 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 18270827 JCUVILNIXFMDDH-BXBLUCELSA-N 466.372 4.310 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OC(=O)c1ccc(C)cc1 19907733 CERJAVZPMYEQLQ-UHFFFAOYSA-N 462.506 4.267 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)Cc2ccccc2)cc1C 20015215 ZPTYXQAKJLIAIN-OAQYLSRUSA-N 496.629 4.471 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20489759 YFDPFUWZFXPVBJ-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB Cc1c(NC(=O)c2ccccc2OCc2nc(-c3ccccc3)no2)c(=O)n(-c2ccccc2)n1C 21150962 GMJPCVMXSRGRFF-UHFFFAOYSA-N 481.512 4.366 0 40 JIAB Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCC(C)CC2)o1 21659859 XXSHUEHVGSUILA-HXUWFJFHSA-N 451.523 4.217 0 40 JIAB O=C(c1occc1CS(=O)(=O)c1ccccc1)N1CCN(Cc2c(F)cccc2Cl)CC1 22023991 RKKZLQQJMMYMIU-UHFFFAOYSA-N 476.957 4.004 0 40 JIAB COc1cc(C(=O)Nc2cc(F)ccc2C)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253817 SPYUVJLYJKEWBT-UHFFFAOYSA-N 472.538 4.370 0 40 JIAB CCCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc(I)cc1 22257725 LDDQUZXMNFAVPN-UHFFFAOYSA-N 491.329 4.467 0 40 JIAB COc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc(OC)c1OCc1ccccc1 23846160 VSFDZEPHZLMBME-UHFFFAOYSA-N 468.594 4.048 0 40 JIAB CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1 24605372 CNYKJXIUMWUEFJ-UHFFFAOYSA-N 462.493 4.352 0 40 JIAB CCOc1cccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)c1 27516728 LPGCJXAIUCSBOW-NANFOGFDSA-N 486.568 4.403 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3nc4ccccc4[nH]3)c2)cc1F 29331941 PKNVRSBEPFTGSZ-UHFFFAOYSA-N 452.511 4.083 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)c1 30757855 CPFOCPKOJBNMBH-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB O=C1C[C@]2(CSc3[nH]c(=O)sc3[C@@H]2c2ccccc2O)C(=O)N1c1ccccc1C(F)(F)F 32594710 HQKYVWWVKXFEIB-HRAATJIYSA-N 492.500 4.348 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)cc2Cl)=N[C@@H]2CS(=O)(=O)C[C@H]21 32640507 VQGHTTYUHDZESG-NVXWUHKLSA-N 457.404 4.277 0 40 JIAB COc1ccccc1N1C(=O)C[C@@H](N2Cc3[nH]c4ccccc4c3[C@@H](c3ccccc3)C2)C1=O 38830261 VHFXQMARPLUVLI-HYBUGGRVSA-N 451.526 4.456 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 39767944 NERWZMMBYRBBDK-UHFFFAOYSA-N 476.042 4.365 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 44901362 CKUZOMKWEKGXFX-UHFFFAOYSA-N 456.539 4.125 0 40 JIAB CCc1cccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1 49008849 ZAUXWPJQTIMIOV-UHFFFAOYSA-N 453.955 4.038 0 40 JIAB O=C(CCCn1nc(-c2cccs2)ccc1=O)Nc1ccc(-c2cn3c(n2)SCC3)cc1 49342692 ULHMLVDMECNAGL-UHFFFAOYSA-N 463.588 4.360 0 40 JIAB COc1ccccc1N1CCN(CCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1 53092585 PZWNEECYKUPZOR-UHFFFAOYSA-N 479.580 4.059 0 40 JIAB COc1ccc(OC)c(-c2csc3ncc(C(=O)Nc4ccc(F)c(Cl)c4)c(=O)n23)c1 64788065 LCDGFTSNAIQFKC-UHFFFAOYSA-N 459.886 4.485 0 40 JIAB COc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(Cl)ccc2O1 64986143 FQLQTOSGHSMCGP-QFIPXVFZSA-N 472.950 4.252 0 40 JIAB Cc1cc2nn(CC(=O)Nc3ccc(Cl)cc3)c(=O)n2c(-c2ccc(C(F)(F)F)cc2)n1 67226461 YLOPFGCKWCWBOM-UHFFFAOYSA-N 461.831 4.177 0 40 JIAB Cc1ccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c(Br)c1 67695091 SXVPCHOOZILKGQ-UHFFFAOYSA-N 477.156 4.382 0 40 JIAB O=C(CN1C(=O)COc2cc(Br)ccc21)Nc1ccc(N2CCc3sccc3C2)cc1 70017544 BDSRKZFSPBNDRT-UHFFFAOYSA-N 498.402 4.437 0 40 JIAB O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2cc(-c3ccccc3)ncn2)CC1 70637643 SOSKUNLRSJABKL-UHFFFAOYSA-N 482.915 4.327 0 40 JIAB CC(C)N(C(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1 89869699 UXIHNOGIZLXYES-UHFFFAOYSA-N 452.532 4.086 0 40 JIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2cccc(OCc3cccnc3)c2)CCO1 96118380 XWLBVPUCOICEHP-XMSQKQJNSA-N 480.590 4.468 0 40 JIAB COCCn1/c(=N/C(=O)C(c2ccccc2)c2ccccc2)sc2cc(S(C)(=O)=O)ccc21 100872823 GJPISXKLOVGDAB-QPLCGJKRSA-N 480.611 4.012 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(SC)cc4)[C@H]3C2=O)cc1 101129994 NMRMDEFPEGIYCU-ZLNRFVROSA-N 474.538 4.246 0 40 JIAB COc1ccccc1CNC(=O)c1ccc2[nH]cc3c(=O)n(-c4ccc(Cl)cc4)nc-3c2c1 101282193 MSZRZQXYGDAJDP-UHFFFAOYSA-N 458.905 4.411 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)ccc1C 102376047 BMWSQYFECUNYPB-RDNZODCXSA-N 497.057 4.085 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1nc2ccccc2s1 139346681 MCUKHSRYHHUTEW-UHFFFAOYSA-N 476.945 4.113 0 40 JIAB CCOc1cc(CN2Cc3ccccc3C[C@@H]2C(=O)NCCc2ccc(OC)c(OC)c2)ccc1O 199427719 VBMUPPTXNTXMGP-XMMPIXPASA-N 490.600 4.094 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 223047614 WPDQXBXGWPTNDI-MRXNPFEDSA-N 477.399 4.169 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223283562 UJPIPZPYJBSHAI-XMMPIXPASA-N 450.966 4.277 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1Cl 223671549 IELGGNSUZRBDIU-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1 223926884 TUWIBTIHJNOFOV-SVBPBHIXSA-N 496.640 4.340 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1OC 223977840 ORKARXZCKOPYAR-XMMPIXPASA-N 460.574 4.240 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 223984317 NEJJOQOEFGEBMM-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)S(C)(=O)=O)cc1 224696028 VNRJWHAYYVEMPJ-UHFFFAOYSA-N 472.994 4.287 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccncc2)c1 224831158 YZHRVKXRVOGVBI-DNQXCXABSA-N 457.559 4.462 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CCCN(c3cccc(Cl)c3)S(C)(=O)=O)ccc21 225167627 KAMQWEOPDGIJOQ-UHFFFAOYSA-N 482.027 4.482 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225367964 QPZCPBXLEOFTMC-WOJBJXKFSA-N 456.583 4.195 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225412996 ONUPQHBHMNFQAA-QFIPXVFZSA-N 491.426 4.479 0 40 JIAB O=c1c(=Cc2c(Cl)cccc2Cl)sc2nc(-c3ccccc3Br)nn12 254850345 XHCRHFQMJSOGBU-UHFFFAOYSA-N 453.148 4.435 0 40 JIAB COc1ccc(Oc2cncc(C3CCN(C(=O)c4ccc(-c5cncnc5)nc4)CC3)n2)cc1 257211257 BYDZHDNQBVKXBM-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB O=C(C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCN2CCCC2)C1)N1CCCCC1 257294293 QTLJJSZBRVIHDE-AREMUKBSSA-N 476.061 4.216 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3OC)CC2=O)cc1 408615787 SGNBYMZGCAERMT-OAQYLSRUSA-N 471.557 4.179 0 40 JIAB CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C(=O)OC(C)C)C(=O)[C@H]12 408619682 GYGQKKLSJDLWQB-BBYYJEGRSA-N 479.532 4.392 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccccc3Cl)C2)cc1Cl 408625619 TUHBTLOSXSYLGE-CQSZACIVSA-N 457.379 4.432 0 40 JIAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)sc2n1 408635665 GXOMDKLBIKDSDY-UHFFFAOYSA-N 457.600 4.115 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc1 408647136 BCVLBIZDNNDWNB-UWXQAFAOSA-N 463.530 4.280 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408664069 JBMGJHYNIRIWAE-LJQANCHMSA-N 468.550 4.173 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)cc(OC)c1OC 409156087 KNEIZWFENLEYFK-WOJGMQOQSA-N 456.520 4.004 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 409337890 YTWQYSILBXXUCE-JOCHJYFZSA-N 486.590 4.492 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 409391751 OJXGHRPOXUYTIJ-UHFFFAOYSA-N 498.601 4.472 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC3(CCCCOCCNC(=O)c4ccccc4OC3)CC2)on1 643563982 QTDNCQRKEMTZCU-UHFFFAOYSA-N 483.609 4.105 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NCCc3ccccc3)c(=O)[nH]c2cc1OC 895262 CKTSTHIJWFHQHX-UHFFFAOYSA-N 488.613 4.060 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)cc2c1 926015 GWPPZQOROVHGCI-UHFFFAOYSA-N 478.600 4.370 0 40 JIAB C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccccc5N5CCOCC5)nnc4c23)C1 929669 POFIHCULRXCZQV-HNNXBMFYSA-N 494.646 4.031 0 40 JIAB CCOc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc(OCC)c1OCC 998344 QGJMQISPMJIEQA-UHFFFAOYSA-N 464.565 4.148 0 40 JIAB Cc1cc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)nc2c(C)cccc12 1402699 AHZMJMMWMMCKNP-UHFFFAOYSA-N 460.397 4.125 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(OC)cc2)cc1 2211802 FZBQFMZHECXMCB-UHFFFAOYSA-N 489.557 4.245 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 2244940 WGXGKZWGDJWQDR-QFBILLFUSA-N 453.963 4.079 0 40 JIAB COc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3S[C@@H](C)C(=O)N32)cc1OC 2254369 MSZDILIAOWAXSH-BTYIYWSLSA-N 452.532 4.096 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2sc3c(c2c1=O)CCCC3 2384393 XWAYUVMWLSNCEM-UHFFFAOYSA-N 464.410 4.367 0 40 JIAB CCOc1ccc(S(=O)(=O)c2c(C(=O)c3ccccc3)cnc3cc4c(cc23)OCCO4)cc1 2715790 LOZSLHBEOYRVMZ-UHFFFAOYSA-N 475.522 4.469 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)Nc1ccc2c(c1)OCO2 3283662 KFZAEKCKLVHLFN-UHFFFAOYSA-N 467.453 4.123 0 40 JIAB O=C(C[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)NCCc1ccc(Cl)cc1 3337982 JYLNKBTVYAAUMO-JOCHJYFZSA-N 492.959 4.298 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3338400 CSRXBNVWEYJPMT-LJQANCHMSA-N 483.597 4.263 0 40 JIAB COc1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)ccc1OCC(=O)N1CCOCC1 3392510 QUNSANZMOOUKAC-UHFFFAOYSA-N 454.567 4.432 0 40 JIAB COc1ccccc1NC(=S)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 6177043 LQVPVFRTOBQXHC-UHFFFAOYSA-N 451.548 4.407 0 40 JIAB CCCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3C)CC2=O)cc1 8430263 DVVYRNZGEZEMFZ-MRXNPFEDSA-N 489.366 4.081 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)cc1 8603864 MUQPTYUVOPEWSI-UHFFFAOYSA-N 485.565 4.464 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)n1 8612111 PXKOOSYFKKWJMG-CQSZACIVSA-N 469.032 4.448 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)cc(=O)c2cc1C 8612221 IBQWGDNRSWDSIT-UHFFFAOYSA-N 462.527 4.487 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=S)NC(=O)C2CCCC2)c1 8686618 YPSLBBUHECPDAN-UHFFFAOYSA-N 468.000 4.153 0 40 JIAB aggregator Cc1c(N2C(=O)[C@@H](C)S[C@H]2c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 8716644 RRUQHTBISJOIFK-SZNDQCEHSA-N 458.381 4.414 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CSC2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 8790934 QGYPCECHWOTJMC-UHFFFAOYSA-N 468.604 4.046 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1OC 8810351 GUOGEQSOIWMQBX-UHFFFAOYSA-N 492.956 4.270 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc2c1C 8877041 JYAIZFYTNTTZLE-MOPGFXCFSA-N 472.541 4.123 0 40 JIAB biogenic C[C@@H]1Oc2ccc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)c3ccc(F)cc3)cc2NC1=O 8901968 YEHVGRACDZVVII-WNSKOXEYSA-N 486.503 4.006 0 40 JIAB Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)c(C)c1 8922557 FECZKQYQWKLTNG-UHFFFAOYSA-N 476.558 4.355 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1Cl 9034120 PQOKSRYDVIMMFX-PEBXRYMYSA-N 477.966 4.362 0 40 JIAB biogenic COCCn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)nnc1-c1ccncc1 9056458 WEYDEXGWRVPRHT-UHFFFAOYSA-N 481.578 4.149 0 40 JIAB NC(=O)[C@H]1CN(C(=O)Cc2csc(-c3cccc(Oc4ccccc4)c3)n2)c2ccccc2O1 9171107 UFPCCMXDAOBCQJ-HSZRJFAPSA-N 471.538 4.424 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NC(=O)c4ccc(OC)cc4)n3C)cc2C1 9173014 REZMXFWTCGOKLZ-CQSZACIVSA-N 470.620 4.116 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)NCCc2nc3ccccc3[nH]2)cc1 9210758 QNDGORMUZDXHMS-KQWNVCNZSA-N 474.948 4.355 0 40 JIAB CN1CCN(c2ccccc2NC(=O)Cn2c(COc3ccccc3)nc3ccccc32)CC1 9224098 NMFJEXZOIXMOIK-UHFFFAOYSA-N 455.562 4.006 0 40 JIAB C[C@H](NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccccn1 9464652 RHDAIXKEJSCBMP-HNNXBMFYSA-N 463.481 4.321 0 40 JIAB O=C(COC(=O)c1cc(-c2cccc3ccccc23)nc2ccccc12)NCCN1C(=O)CSC1=O 9634619 CFAMYDPVQAJXTN-UHFFFAOYSA-N 499.548 4.023 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccc3)c(C(C)=O)s2)c1 9641249 KOYRLOUKSSRCEW-UHFFFAOYSA-N 457.577 4.296 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3cccc(Cl)c3C)cs2)cc1 9828660 SDXMBFNTEYLQHK-UHFFFAOYSA-N 451.957 4.096 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2s1)NC1CCCCC1 9861014 POXXCFJJBRXOSG-BAEXCKCRSA-N 467.616 4.149 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2ccc(OC(F)F)c(OCC)c2)cc(C(=O)OCC)c1 9956353 SVQOPKOIBOADES-UHFFFAOYSA-N 451.422 4.292 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)c(C)c1 10272431 RLEDGBKRGAAOLO-SANMLTNESA-N 475.545 4.361 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2F)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300210 YBBGMHHWUDPLGB-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB COc1cc(OC)c(NC(=O)CN(c2ccccc2)S(=O)(=O)c2cccc(C)c2)cc1Cl 11042740 SATXZYMDQCRTSL-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccc(COCC(F)(F)F)cc1 11483285 OIXTUFWRPPSWIU-UHFFFAOYSA-N 498.567 4.189 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(Cl)c3)c12 12777045 QTBKKFGQSFDUMN-AWEZNQCLSA-N 462.934 4.022 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)S(=O)(=O)c1ccc(C(=O)OCC)cc1 12815731 QWBDULNLUZPDFV-UHFFFAOYSA-N 473.378 4.210 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)cc3Cl)c12 12999224 ZYYAFSWQVAKALZ-CQSZACIVSA-N 462.934 4.022 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCc3ccccc3CN3CCCC3)c2)cc1 13121340 GEROKHKZBKLWSJ-UHFFFAOYSA-N 493.629 4.330 0 40 JIAB CCc1ccc(-c2n[nH]c(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)n2)cc1 13128680 YXTRVKIWWPIQRR-IBGZPJMESA-N 450.564 4.261 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(-c4ccc(OC)cc4OC)o3)n2)c(OC)c1 13163907 RJIBXVVHHWGTMP-UHFFFAOYSA-N 456.480 4.113 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1 13507767 FMFNEOLETDWZGV-AREMUKBSSA-N 489.572 4.241 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(-c3nc4c(c(=O)[nH]c(=O)n4CC(C)C)n3CC(C)C)o2)cc1 13527425 NMULRHCYLFFLQG-UHFFFAOYSA-N 478.549 4.302 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c(C)n1S(=O)(=O)c1ccccc1 13585941 XMJFMLMQZUQVNF-UHFFFAOYSA-N 459.376 4.450 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1 13752137 MENACYMXGYXPOE-UHFFFAOYSA-N 485.367 4.178 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3cnn(-c4ccccc4)c3)cc2)cc1 14171604 OCWDEVGIJKQBSJ-UHFFFAOYSA-N 469.545 4.204 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)CN1C(=O)C(=O)N(C23CC4CC(CC(C4)C2)C3)C1=O 14201595 YGQLZRJUJBMSMH-ZJRYTYELSA-N 452.580 4.006 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2cccs2)cc1 15320179 HMRCQWXPUAFCSU-OAQYLSRUSA-N 467.522 4.305 0 40 JIAB Cc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)cc(=O)c2c1 15831150 GXTUYZOOYILRNW-HXUWFJFHSA-N 453.560 4.054 0 40 JIAB CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 15912581 QZFNUOSLIJJBAW-LFIBNONCSA-N 470.591 4.009 0 40 JIAB Cc1cc(NC(=O)[C@@H](Sc2nnc([C@@H]3COc4ccccc4O3)n2C)c2ccccc2)no1 16801596 GJUHOQSNOCCDKW-ICSRJNTNSA-N 463.519 4.096 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc5c(c4)OCO5)no3)c2=O)c1 17026368 NQNZOHUPXGJWED-UHFFFAOYSA-N 472.501 4.166 0 40 JIAB 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4.113 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@H](C=C4C)[C@H]3C2=O)cc1 408670066 XARBKVVDKVHAKB-CLOIUZTFSA-N 486.568 4.309 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)c3)C(=O)[C@@H]12 408670687 XRUDIIYGLJNJLI-IWMXFIMRSA-N 499.350 4.491 0 40 JIAB O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1C[C@H](O)CN1C(=O)Oc1ccccc1 408738652 UBZMZHRLOJQFIE-MAUKXSAKSA-N 488.363 4.145 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CSc3ccccc3)cc2)c1 408908666 XRFUMMNQSUPSPR-UHFFFAOYSA-N 458.561 4.235 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c1 408923263 AZHOGKDIIIMTPQ-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 409064266 BWMCYFQQAURLFJ-OCZZZQCFSA-O 462.957 4.063 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3C)n2C)cc1Cl 409327282 IVBYLVNHBDAJHF-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1F 409341648 FFWYIYMQCKNFCP-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB O=C(c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)N1CCC[C@@H](N2CCNC2=O)C1 523037809 SCGSEEVRNYXKAX-GRTQGXPSSA-N 496.567 4.080 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)Cc2cscn2)sc(C(=O)Nc2ccccc2)c1C 557218163 YCPVUKPVGBECOE-UHFFFAOYSA-N 472.592 4.013 0 40 JIAB C[C@H]1Oc2ccccc2CCCCC2(CCN(C(=O)COc3ccccc3)CC2)CN(C)C1=O 643564746 CWPHRPQMXSUIEK-JOCHJYFZSA-N 464.606 4.327 0 40 JIAB Cc1cc(CN2C(=O)CC3(CCN(Cc4ccc(C(F)(F)F)cc4)CC3)n3nccc32)no1 1772596566 UAIHQQNGZNGWFZ-UHFFFAOYSA-N 459.472 4.127 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(Cl)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 920169 DIUOILUSCZSSNQ-OAQYLSRUSA-N 472.010 4.246 0 40 JIAB Cc1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1S(=O)(=O)NC(C)(C)CO 1253732 XHCDDUJYKHCZTE-UHFFFAOYSA-N 478.574 4.104 0 40 JIAB COc1cc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc(Cl)c1OC(C)=O 1293876 VWTKJUSJWJFBEO-NVNXTCNLSA-N 497.672 4.223 0 40 JIAB COc1ccccc1CN1C(=O)N(c2ccccc2)[C@@H](n2oc(=O)n(-c3ccccc3)c2=O)C1(C)C 1315126 NODBAVSPDSTFAP-QHCPKHFHSA-N 486.528 4.020 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2N)c(Br)c1 2370511 RPIOWJWYJGUPAO-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB CCOc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12 2716631 PORWTDJDOLOUQE-UHFFFAOYSA-N 459.593 4.368 0 40 JIAB COc1ccc(N2C(=O)/C(=C\NCC(=O)Nc3c(C)cccc3C)c3ccccc3C2=O)cc1OC 3410846 BKCYOJQAPIMIAV-JCMHNJIXSA-N 485.540 4.077 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O)C(=O)Nc1ccc(N(C)C)cc1 3449972 OGEHMPHBSCQKNK-OAHLLOKOSA-N 491.931 4.391 0 40 JIAB COc1ccc(NC(=O)[C@H](c2ccc(OC)cc2)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3615242 ALPAGPDROZUYRU-YYJHQBFVSA-N 474.513 4.284 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(OC)cc4OC)c(=O)n3n2)cc1 3649221 SUOXOWADABVFEF-JCMHNJIXSA-N 465.575 4.342 0 40 JIAB COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC 4340468 FMRHPEFTSDIZEM-UHFFFAOYSA-N 468.004 4.024 0 40 JIAB CCOC(=O)[C@H](C(C)=O)C(c1ccc(OCc2ccccc2)c(C)c1)[C@@H](C(C)=O)C(=O)OCC 4726224 KGDWLZWPIJPCFD-DNQXCXABSA-N 468.546 4.194 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc3c(C)cc4ccc(C)c(C)c4n23)nc1C 6442065 NMIVMQWZURMQTP-UHFFFAOYSA-N 455.565 4.090 0 40 JIAB Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)c(=O)[nH]c2cc1C 8582658 MQBFFQMJPZVJML-UHFFFAOYSA-N 486.576 4.178 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(C)cc2)c2ccc(Cl)cc2)cc1 8589895 ACHYZFOFDBPVOK-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc(CN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 8742915 HNSIXANJDPLKPU-HSZRJFAPSA-N 475.570 4.235 0 40 JIAB CCOC(=O)Cn1nnnc1[C@H](CC)N(Cc1cc2c(C)cc(C)cc2nc1O)C1CCCC1 8772701 IZSNVHITEQWNSH-QFIPXVFZSA-N 466.586 4.003 0 40 JIAB COc1cc(Br)c([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)cc2)cc1OC 8843611 PIHPAKLXRPKMQK-LJQANCHMSA-N 460.328 4.041 0 40 JIAB Cc1ccc(-c2csc3nc(CSc4ccc(S(=O)(=O)N5CCCC5)cn4)[nH]c(=O)c23)cc1 8862450 GAJZLKSVOZKKQB-UHFFFAOYSA-N 498.655 4.432 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)n1-c1ccccc1 8896051 SCSCLCYHVBNNBQ-UHFFFAOYSA-N 499.662 4.260 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)CC2)cc1 9127073 LKIIIAKIRBPEDF-UHFFFAOYSA-N 498.004 4.306 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 9206407 YUOZHFUACQXEGR-MRXNPFEDSA-N 499.552 4.129 0 40 JIAB CCCc1ccc(C(=O)CN2C(=O)NC(c3ccc(OC)cc3)(c3ccc(OC)cc3)C2=O)cc1 9245830 VEQHFXWZOAHFQH-UHFFFAOYSA-N 472.541 4.335 0 40 JIAB O=C(CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1N=C(c2cccs2)C[C@H]1c1cccs1 9389602 HUJGUMSZCGNJRK-NRFANRHFSA-N 491.642 4.467 0 40 JIAB CCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)ccc1OCc1ccccc1 9409287 YYVNAEUSHNGVKG-HHHXNRCGSA-N 485.540 4.298 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)c2ccccc12)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9432093 GWEZRMQWSUGVSF-HXUWFJFHSA-N 499.633 4.486 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)CCOc2cc(C)ccc2C)sc(C(C)=O)c1C 9463931 LYNZZFANCOGPEP-UHFFFAOYSA-N 461.536 4.003 0 40 JIAB CCCn1c(CCC(=O)N[C@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9594665 PSIOHKCSZFWNCK-LJQANCHMSA-N 498.649 4.049 0 40 JIAB Cc1oc2ncn(C)c(=O)c2c1C(=O)OCc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)o1 9670234 RHTKLJQQAKVPGK-AWEZNQCLSA-N 482.562 4.454 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)c2)cc1 9714865 TUQFLWVISZKPHC-CQSZACIVSA-N 499.614 4.034 0 40 JIAB CCOc1ccc(-c2nnc(SCC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCO4)o2)cc1 9950887 SKWDNIDFGHLLFC-IBGZPJMESA-N 467.547 4.362 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)Nc1cccc(N2CCCC2=O)c1 9996193 SNVUMNCBWNGBJO-NRFANRHFSA-N 495.580 4.121 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCCCc1ccccc1 10110187 MZPCIYZEDUVJNB-UHFFFAOYSA-N 487.419 4.393 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)N[C@@H](C)c3ccccc3)c12 11696122 KUVQZXMKOYPQRD-UWJYYQICSA-N 474.586 4.257 0 40 JIAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 11859581 KWYHBBKNDPGSTP-VJBWXMMDSA-N 495.988 4.289 0 40 JIAB O=C(CCCC(=O)OCCCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12137303 TYSVHKOTLSBWPS-UHFFFAOYSA-N 487.603 4.229 0 40 JIAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1 12361763 GRDPRRAZRSNYFH-OAQYLSRUSA-N 466.481 4.318 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(OCc3cn4ccccc4n3)cc2)c1 12627387 PFCUZIZYPXIGQO-SDNWHVSQSA-N 470.529 4.032 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 12630068 MZYQAUIWIBGWOD-UHFFFAOYSA-N 480.586 4.310 0 40 JIAB O=c1c2sc(-c3ccc(Br)cc3)cc2ncn1C[C@@H](O)COc1ccc(F)cc1 12761383 JXOXMDLLPICRMS-MRXNPFEDSA-N 475.339 4.467 0 40 JIAB CCc1c(C)sc2nc(SCC(=O)NC[C@@H]3CCCO3)n(-c3cccc(C)c3)c(=O)c12 12923757 NCIQQVFTZXAWAD-KRWDZBQOSA-N 457.621 4.014 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 12926199 GLOXIJQCWVRQAJ-XMMPIXPASA-N 486.634 4.085 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2)c1 13506253 YCLJNSTVGLYGKE-RUZDIDTESA-N 491.613 4.320 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506978 BJDRZDZCPSUSDG-DEOSSOPVSA-N 481.499 4.121 0 40 JIAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)NCCc1ccccc1 13581819 VPOKUSCXVYHWJZ-UHFFFAOYSA-N 489.391 4.231 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c(C)c1 13647179 VSNYYLVPQZGIMD-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3sc(-c4ccccc4)cc3C(N)=O)o2)cc1 14085567 XMCQPKYEGGKKNS-UHFFFAOYSA-N 466.544 4.303 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 14153596 KTIWQIGTTWRYSO-HSZRJFAPSA-N 450.516 4.401 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)sc2c1CCCC2 14400157 SZPPNIYZLQZSMN-UHFFFAOYSA-N 482.599 4.128 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C=C(N3CCC(CCc4cc(F)cc(F)c4)CC3)C2=O)cc1 15023778 LPOKJZHRSOYDMO-UHFFFAOYSA-N 468.500 4.243 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(Cn3c(SCC(C)C)nc4ccccc43)CC2)cc1 15634496 IFRGLACUELPRIP-UHFFFAOYSA-N 458.653 4.057 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 15787088 JYPJVCPGDFZERC-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br 16491430 OPPHDZQCMJBYSR-UHFFFAOYSA-N 451.386 4.411 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Cl)cc1Cl 16692601 WOPMGWBKNUSBTL-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 18164625 YNRQTQJLUDNUCN-VJBWXMMDSA-N 464.905 4.408 0 40 JIAB O=C1C[C@H](CNC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1Cc1ccccc1 19802520 AXXCOAIJYUZHFX-RUZDIDTESA-N 482.628 4.152 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 20486544 VYWAAXWFCKHDHQ-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCc2c[nH]c3ccccc23)cc1 20958521 QFUYGTQOTLFWFP-UHFFFAOYSA-N 463.559 4.340 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 20981593 FRHHLZGGSPHQQG-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB CC(C)c1cc(C(=O)OCC(=O)N(c2ccccc2)[C@@H]2C=CS(=O)(=O)C2)c(O)c(C(C)C)c1 22685022 WQSBXOBWMLEMQL-HXUWFJFHSA-N 471.575 4.140 0 40 JIAB CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854855 OQLQXPJWKIDYHA-NRFANRHFSA-N 467.570 4.118 0 40 JIAB O=C(Cn1nc2c(c1NC(=O)CC(c1ccccc1)c1ccccc1)CSC2)NC[C@H]1CCCO1 23139133 HOQKPMMQWHASDG-OAQYLSRUSA-N 490.629 4.086 0 40 JIAB Cc1nc2c(C(=O)N[C@H](C)c3ccccc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616014 ACTGGCYLNIFXMW-CRAIPNDOSA-N 480.615 4.319 0 40 JIAB O=C(OCc1ccc(C(=O)N2CCCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 32910569 MEMSTJKFQOVOMV-NRFANRHFSA-N 454.954 4.172 0 40 JIAB COc1cc(OC)c(N2C[C@@H](C(=O)NCc3cccc(C(F)(F)F)c3)CC2=O)cc1Cl 32994792 LNCSERALAUFMNY-ZDUSSCGKSA-N 456.848 4.045 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C2=O)o1 33751255 MOGGLBYJLLQGPL-UNOMPAQXSA-N 466.877 4.392 0 40 JIAB Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4c(-c5ccccc5Cl)noc4C)CC3)nc(C)n2)n1 36705454 CPOCTVJPRALFEA-UHFFFAOYSA-N 491.983 4.167 0 40 JIAB COc1ccc(CNC(=O)[C@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)cc1OC 48990672 MIOURDKBYGEIGH-QFIPXVFZSA-N 460.578 4.310 0 40 JIAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3cccc(Cl)c3)ncn2)CC1 49006772 OIYMAVRHKJROIT-UHFFFAOYSA-N 469.998 4.196 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 57425522 QBCLWTLAXDOELD-UHFFFAOYSA-N 464.572 4.196 0 40 JIAB Nc1c(-c2nnc(SCC(=O)Nc3ccccc3F)n2C[C@@H]2CCCO2)sc2ncccc12 64370123 YNJUKWGHVLYLNS-ZDUSSCGKSA-N 484.582 4.186 0 40 JIAB COc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccsc2)cc1S(=O)(=O)NC1CC1 68767085 PHYSRDGELFFXHB-OAQYLSRUSA-N 477.007 4.370 0 40 JIAB COc1ccc(NC(C)=O)cc1Nc1nc(CN2CCOCC2)nc2sc3c(c12)CCCC3 84774055 RGDUGNFWDQYMHY-UHFFFAOYSA-N 467.595 4.113 0 40 JIAB COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115243 ZWJIOJFGBCWQOP-HXUWFJFHSA-N 474.465 4.353 0 40 JIAB biogenic CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccccc3n2CCOCC)cc1 100873358 HQAYIWVZQNKSKY-IZHYLOQSSA-N 489.663 4.291 0 40 JIAB COc1ccccc1N1CCN(Cc2coc(O)c(CN3CCC(c4ccccc4)CC3)c2=O)CC1 101410010 YHJHVMVQCAUFQF-UHFFFAOYSA-N 489.616 4.056 0 40 JIAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)CC1 107722550 ZDMDVTNEDNYURC-UHFFFAOYSA-N 454.983 4.479 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3cccc(C)c3)C2=O)o1 108175499 DQENPUVDZGDLHW-DEDYPNTBSA-N 476.485 4.055 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccc(C)cc1 223733285 ZWUDKTXOFMWRGD-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 224283928 BKGHUVFTWXWULA-LLVKDONJSA-N 450.866 4.161 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2OC)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225115227 CVDODXRPPVXMJD-VWLOTQADSA-N 490.600 4.247 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)cc1C(=O)N1CCCCC1 225149440 JPBHSSNDYGCYKZ-UHFFFAOYSA-N 489.619 4.079 0 40 JIAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 225543041 ARHLRHSODQAILA-JOCHJYFZSA-N 479.042 4.058 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C 225610462 MOQKXBMNHOPWHQ-JWQCQUIFSA-N 495.624 4.287 0 40 JIAB Cc1cccc(CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)c1 226041268 DDNJWRKYHCESPP-UHFFFAOYSA-N 464.631 4.470 0 40 JIAB COc1ccc(OC)c(NC(=O)c2c(N)n(C(=O)c3ccc(OC)c(OC)c3)c3ccccc23)c1 226819925 ZXCKYPJIECNSLK-UHFFFAOYSA-N 475.501 4.199 0 40 JIAB O=C([C@@H]1C[C@H](c2ccn(-c3ccccc3)n2)[C@H](c2cccc(F)c2)N1)N1CCC(F)(F)CC1 257257233 KOQXISGPLXDDGD-PUHATCMVSA-N 454.496 4.456 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)O)c(CN2CCC3(CC2)CC(=O)NC[C@@H]3c2ccc(F)cc2)c1 257281253 OOIDTZVXKIVDMD-HSZRJFAPSA-N 482.596 4.473 0 40 JIAB O=C(NS(=O)(=O)c1ccc(F)cc1)c1ccccc1OCc1ccc(Br)cc1 257281963 ORTDOXICSPIWCD-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@H]2O[C@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@@H]3C[C@@H]21 257340731 ZHIBOXHOMVBRJY-SGKWCMOWSA-N 459.546 4.169 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1c(Cl)cccc1Cl 408543795 QMUNHUFRMNPKCT-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2ccc(Cl)c(Cl)c2)cc1 408546940 HPGKBYUFHYSEBH-UHFFFAOYSA-N 473.422 4.428 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)CC1=O 408664327 BQWFJBHKHUUQRE-QGZVFWFLSA-N 458.942 4.008 0 40 JIAB O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)NC1CCCCC1 408672235 ZYUJHJKBTZNDIS-DDBVPJQNSA-N 497.422 4.419 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)C2CCCCC2)cc1OC 408892849 KCXKYGAZUWOHCK-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c1 409028118 KGEOUZVMNYBFBT-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccc(F)c(Cl)c1 409170144 TYUOEUOKMFLWLH-GOSISDBHSA-N 495.938 4.166 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C1=O 409242290 WQKISGDYPMLOHP-GZTJUZNOSA-N 480.277 4.312 0 40 JIAB CN1CCCCN(S(=O)(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562516 YOMPRJVHFBJNOV-GGAORHGYSA-N 460.571 4.072 0 40 JIAB CCn1c(CCNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 633888 MZKVYSSLGABHMA-UHFFFAOYSA-N 464.016 4.025 0 40 JIAB O=C(Cc1cccc2ccccc12)NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 825762 SVUYQJYCFGZORO-PAIGMYNKSA-N 458.517 4.306 0 40 JIAB Cc1ccc(NC(=S)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C[C@H]2CCCO2)c(C)c1 891278 JSJASFJQQDKILE-HXUWFJFHSA-N 479.602 4.294 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@H]3COCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2c1 1335305 ZXBVUVWLJHJHPX-QFIPXVFZSA-N 498.645 4.049 0 40 JIAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C)cc2)CC1 1380708 VZULOMOOPHFLIC-WMZHIEFXSA-N 495.649 4.074 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1OC 2349455 ADKUYHDTFQPCFA-UHFFFAOYSA-N 454.483 4.331 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)Nc1ccc2c(c1)OCCO2 2620249 IORKKPXTYOLVQF-UHFFFAOYSA-N 477.517 4.086 0 40 JIAB Cc1ccc(OCCSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 2620388 DODUCNXCOHTPTI-UHFFFAOYSA-N 459.593 4.391 0 40 JIAB Cc1ccc2c(COC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)cc(=O)oc2c1 3514937 ZIEPLLJUBYTAOV-UHFFFAOYSA-N 475.950 4.286 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(Br)cc2)sc(C(C)=O)c1C 3585162 ZPXAWLMNUWTQKY-UHFFFAOYSA-N 467.385 4.269 0 40 JIAB CCOc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1 4093522 RYRDUGOFWOTODW-UHFFFAOYSA-N 466.582 4.071 0 40 JIAB CN(C)c1ccc(C(=O)N2N=C(c3cccc(Br)c3)C[C@@]2(O)C(F)(F)F)cc1 4163716 HXEIMPODNPOVFG-GOSISDBHSA-N 456.262 4.016 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=O)Nc3ccccc3OC)cc2c1 8582834 NZYPUEYVTSDQJQ-UHFFFAOYSA-N 450.583 4.475 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)[nH]c(=O)c12 8725890 IGAZPAKWLFVYJQ-HNNXBMFYSA-N 486.663 4.449 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)N(C)[C@H]4CCS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 8764393 IDPPVDXFTOSLJG-IBGZPJMESA-N 493.581 4.401 0 40 JIAB biogenic COc1cc(C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2)ccc1OCC(=O)Nc1ccc(F)cc1 8824223 NYORJMNTQDRVPC-MRXNPFEDSA-N 498.482 4.025 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)Nc4sc5c(c4C(N)=O)CCCC5)c(=O)c23)cc1 8919968 IMZQHEALGODCMD-UHFFFAOYSA-N 478.599 4.111 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)Cn3cnc4sc(-c5ccccc5)c(C)c4c3=O)ccc21 8965730 FZNDDIYNHLVPBB-UHFFFAOYSA-N 493.610 4.029 0 40 JIAB O=C(NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21)C1(c2ccc(Cl)cc2)CCCC1 9016724 ISIPHKCGJFLYEV-UHFFFAOYSA-N 493.970 4.062 0 40 JIAB Cc1cc(C)c(C(N)=O)c(SCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)n1 9172079 FZIVCLALHGDXDW-UHFFFAOYSA-N 453.951 4.413 0 40 JIAB CC[C@H](Sc1nnc(CNC(=O)c2ccc(Cl)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328843 HPULGBHXCCSZLX-IBGZPJMESA-N 485.997 4.111 0 40 JIAB O=C(Nc1cccc(/C=C/c2ccccn2)c1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9349416 WFKDZUMOTFUKMT-VAWYXSNFSA-N 472.570 4.052 0 40 JIAB O=C(Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 9354547 PBEPJFVIRUXISU-UHFFFAOYSA-N 479.583 4.237 0 40 JIAB O=C(Oc1ccccc1C(=O)Oc1ccccc1)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)c1 9371546 QWSKAQPNRUCSKG-HVXQOBHKSA-N 479.488 4.437 0 40 JIAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@@H]1CCCO1 9431949 LVCARVXENQAEJA-XDBZFTIUSA-N 472.541 4.045 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1 9462080 MMLCJRTYWCFOGI-SFHVURJKSA-N 460.983 4.261 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CCCSc1ccccc1 9509027 IMQNCRKZQOSALP-UHFFFAOYSA-N 478.636 4.006 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1 9743504 IXUNZNXETXLXJV-UHFFFAOYSA-N 471.564 4.398 0 40 JIAB CC(C)c1ccc([C@@H](NC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C)cc1 9790316 PRNGBMXGOIRIIW-DEOSSOPVSA-N 473.639 4.027 0 40 JIAB Cc1cc(C)cc(NC(=O)CCc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)c1 9831376 QJNXAZBHKHHCLB-UHFFFAOYSA-N 451.530 4.281 0 40 JIAB COc1ccc(NC(=O)CCc2nnc3n(Cc4ccc(Cl)cc4)c(=O)c4ccccc4n23)cc1 9831470 IGHQZVLYUSBYPD-UHFFFAOYSA-N 487.947 4.326 0 40 JIAB O=C(C1CCN(Cc2ccc(Br)cc2)CC1)N1CCN(Cc2ccccc2)CC1 9849419 ZGFMERAXUILLML-UHFFFAOYSA-N 456.428 4.006 0 40 JIAB CC[C@@]1(c2ccc(C)cc2)NC(=O)N(CC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)C1=O 9885028 ISBXQPPHGCZZDW-QYBDOPJKSA-N 476.602 4.168 0 40 JIAB Cc1ccc2nc(N(Cc3ccccn3)C(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)sc2c1 10187127 WDVVKDNTKSTWDL-LJQANCHMSA-N 498.655 4.448 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2c(C)c(C)cc(C)c2C)CC1 10542255 NDKHRWGAYHUYPK-UHFFFAOYSA-N 470.635 4.309 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12766081 NVWQRYMNEGXSFI-INIZCTEOSA-N 468.369 4.145 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)c1cc(C)nc2c1nc1n2CCCCC1 12770859 MDKPCSQXYOLVAL-UHFFFAOYSA-N 499.637 4.148 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@@H]3CCSc4c(F)cccc43)ccc2Cl)C[C@@H](C)O1 12799331 MMBCWLIUDWEMHX-PJIJBLCYSA-N 499.029 4.244 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)N[C@@H](C)c1ccccc1 12888392 NGOOMVFRDKJENK-NIPJQWCXSA-N 479.646 4.443 0 40 JIAB biogenic O=C(CN1CCN(C(=O)c2cc3cc(F)ccc3s2)CC1)Nc1ccccc1C(F)(F)F 12981227 HEWASUJTTZZQLA-UHFFFAOYSA-N 465.472 4.456 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCC[C@H](C(F)(F)F)C1 13022836 DCRQFVZSJIJOJO-HNNXBMFYSA-N 452.926 4.319 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c2)C[C@@H](C)O1 13116006 WWQDYZUVLQLTAI-OKILXGFUSA-N 493.557 4.139 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nc2ccccc2c(=O)n1C(C)C 13134802 KTVPENIUXAUZMR-UHFFFAOYSA-N 475.592 4.267 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(CCc2ccccc2)C(=O)CNC(=O)c2ccco2)o1 13507548 WWRWTJAIHMGADG-AREMUKBSSA-N 491.588 4.172 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(F)cc1F)NC(=O)c1ccccc1 13575809 LEIKQMBEWAZYJR-JAIQZWGSSA-N 452.413 4.081 0 40 JIAB CC[C@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716188 LLEVQNDSHJGLGO-GOSISDBHSA-N 486.375 4.091 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@@H]1c1cccc(OC)c1OC 13723579 OYHFNGWLMRUUEI-JPYJTQIMSA-N 486.565 4.058 0 40 JIAB O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 14163137 SDPHECSXQBLGFP-UHFFFAOYSA-N 464.616 4.448 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)NCc4nnc5ccc(C(F)(F)F)cn45)cc3C2=O)c1 14678679 AQOYGNYWJSTGFQ-UHFFFAOYSA-N 493.445 4.096 0 40 JIAB C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)Nc2ccccc2O)CC1 15043524 QUFMOGMMMTXJGI-HXUWFJFHSA-N 457.574 4.337 0 40 JIAB COc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)cc1S(=O)(=O)N1CCCC[C@H]1C 16722488 OBKNYAMGRQKVSD-OAHLLOKOSA-N 478.640 4.410 0 40 JIAB C[C@@H](NC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccc(-n2ccnc2)cc1 18048736 LJADNNHLTDWCNC-QGZVFWFLSA-N 464.522 4.303 0 40 JIAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4c(OC)cccc4OC)n3)cc21 19820300 ABNWEZMWJPIBLE-UHFFFAOYSA-N 453.520 4.215 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 19860507 SGNZBQUURWALBH-SFHVURJKSA-N 450.988 4.308 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 20061092 OWYOCEDPKRJNLF-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1OC 20480957 BAPDXXUQVFSKSK-LBPRGKRZSA-N 494.919 4.019 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1OC 20495814 JVJHLRYQXNRXDE-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(CC(=O)Nc1c(C)cccc1C)CC(=O)N1CCC(C)CC1 21334736 BELUAZLQUISXHG-UHFFFAOYSA-N 478.637 4.058 0 40 JIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1C[C@H](C(=O)N(C)C)Oc2ccccc21 21759044 WCLSRWBEGVSXGD-JOCHJYFZSA-N 480.362 4.316 0 40 JIAB COc1ccc(C)cc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942672 JHSMARYRZANYIK-UHFFFAOYSA-N 487.940 4.192 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NCc2ccccc2Cl)cc1 22232490 BCCTWEPINDPTDO-UHFFFAOYSA-N 476.957 4.141 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1Cl 22527446 MGNZXSJEXYEEKX-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB Cc1nc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1I 22576520 AKLYDLSITQBFFT-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O 23109045 NBSGVUPYUZRVJG-UHFFFAOYSA-N 463.563 4.223 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)Cc2csc(COc3ccc(F)cc3)n2)CC1 25921196 WNOCTJBOPUZQPS-UHFFFAOYSA-N 496.560 4.296 0 40 JIAB O=C(NCCSCc1ccco1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 26109658 CJQXIIRUOSSRKA-OAHLLOKOSA-N 491.462 4.178 0 40 JIAB NC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2-c2ccccc2)cc1 26353785 PQCDUVYYHRXBLN-UHFFFAOYSA-N 462.510 4.295 0 40 JIAB COc1ccc(OC)c(CN(C2CC2)S(=O)(=O)c2ccc(Br)cc2Cl)c1 28055981 LYGXBWSJJJHZRQ-UHFFFAOYSA-N 460.777 4.473 0 40 JIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1 28414296 MMJYHLJOWKFGII-UHFFFAOYSA-N 471.485 4.121 0 40 JIAB CCOc1ccccc1NC(=O)Cn1cc(-c2nc(-c3ccc(Cl)cc3)no2)ccc1=O 33293196 BRVBCAPAZXSGHX-UHFFFAOYSA-N 450.882 4.256 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1C 35045721 PYRBYXAMZZYPEN-UHFFFAOYSA-N 456.608 4.201 0 40 JIAB O=C(N[C@H]1CCSc2ccccc21)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 37210500 MPUZIJQSBMZRHT-BEFAXECRSA-N 451.013 4.094 0 40 JIAB CCCCC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)CCCC)s2)s1 39777903 JCPUEJQWTAKZSE-UHFFFAOYSA-N 456.663 4.165 0 40 JIAB Cc1[nH]c2ccc(C(=O)N3CCC[C@@H](NC(=O)[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2c1C 40148940 ZWSUIHFRZACNLT-NHCUHLMSSA-N 482.625 4.153 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399461 UFNKFIJLLSTSDE-MRXNPFEDSA-N 486.315 4.087 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3cccc(C)c3)n2)c1 41104915 IRIZIHCFWBADPJ-HXUWFJFHSA-N 490.585 4.336 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccco2)cc1 44886516 IKDWOQIEDLNCJP-AREMUKBSSA-N 472.570 4.478 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21 57494486 LPOWDTMIYWXWOI-UHFFFAOYSA-N 451.523 4.171 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1nc2ccccc2s1 67218198 UZZGMHXGBAKBEJ-UHFFFAOYSA-N 468.947 4.116 0 40 JIAB COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O 96335886 NZCKPZXQAHHDRC-HNNXBMFYSA-N 478.469 4.325 0 40 JIAB CC(=O)N(c1ccc(C)c(C)c1)c1nc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cs1 96663491 HLKNTNLIBHOKOE-CXUHLZMHSA-N 461.590 4.120 0 40 JIAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100459095 QYJOFYKDDSIYAB-SPYBWZPUSA-N 453.391 4.494 0 40 JIAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2 100909488 OEWMXYGELZCKAY-ZJOUEHCJSA-N 457.921 4.443 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(O)cc1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104224440 DLDZDCYAAKJJNG-WTVOAAGRSA-N 461.943 4.343 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc(Br)cc1 216462107 GBPSSTJGLZUUSU-UHFFFAOYSA-N 499.452 4.114 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 222680632 NWNHAXSAIOGIAF-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1cccc2ccccc12 222749353 YTMWHZWTKTXOQK-UHFFFAOYSA-N 452.576 4.100 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223088882 VVINPAJEYOZJRT-DEOSSOPVSA-N 458.624 4.386 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 223619882 JCCMZBRBJNAGJK-UHFFFAOYSA-N 482.602 4.037 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(CN3CCCC3=O)cc2)c1 223725919 VVOJJAXPYHLNQK-JLPGSUDCSA-N 473.598 4.266 0 40 JIAB CN(c1cccc(C(=O)NCc2ccc(CN3CCCC3)cc2)c1)S(=O)(=O)c1ccccc1 224514329 WHRHRRAZIINMBI-UHFFFAOYSA-N 463.603 4.038 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccc(F)cc2)cc1 224597506 IFHIHCMZVWMKTD-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)S(C)(=O)=O 224740789 GEQIYICHSVMPSW-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(C)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224820821 POOUODMXLACGNP-UHFFFAOYSA-N 466.603 4.453 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1C 224928827 UPPJXWHZRLEDRZ-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2ccccn2)cc1NC(C)=O 225327771 VTRHJGPOWFTAPE-FTJBHMTQSA-N 498.612 4.471 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)c(Cl)c1 225495719 RVJLLAXCUULQBZ-GFCCVEGCSA-N 458.183 4.462 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 225732280 RAGAGGCFFKLXEF-GOSISDBHSA-N 468.575 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCCC2)Cc2ccccc2)cc1OC 408606282 ICPTZDMJJZMBIE-UHFFFAOYSA-N 474.623 4.124 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408649023 ZDXRETLUCKZHNB-PKOBYXMFSA-N 454.482 4.002 0 40 JIAB CCOc1cc(OCC)c(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 409105481 KJMFTNPXJDUIGB-LICLKQGHSA-N 463.303 4.479 0 40 JIAB CCCCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccccn3)C2=O)ccc1Cl 409166097 BLSMZGMQJKJXFO-PDGQHHTCSA-N 473.938 4.367 0 40 JIAB COCCn1ccc2c(OCC(=O)N[C@H](CCSC)c3nc4ccccc4n3C)cccc21 575443497 ZCZLRKZHQWRJPI-HXUWFJFHSA-N 466.607 4.164 0 40 JIAB Cc1ccccc1CCc1nc(N2CCC[C@H]2c2ccc(Cl)cc2)ncc1C(=O)NCCO 585266647 JZCCWEQHGQJSLB-DEOSSOPVSA-N 464.997 4.287 0 40 JIAB Cc1ccccc1N1CCC(O)(CN2[C@@H](c3ccccc3)C[C@@]3(C)[C@@H](O)[C@H](O)CCC[C@@H]23)CC1 585282456 DQJDYZLJHWVHLP-VNFNVIIVSA-N 464.650 4.054 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)C)CCO2)ccc1Cl 585282937 BYHBALWRHXRBCN-XMMPIXPASA-N 451.007 4.074 0 40 JIAB COC1=C(N[C]2CC[C@@](C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)(C(C)C)C2)CCOC1 1560403822 LIDOQLZTZFXZSE-QHCPKHFHSA-N 466.524 4.211 0 40 JIAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCC1CCOCC1 1848441816 UHRIAAONWAIMEI-UHFFFAOYSA-N 453.583 4.172 0 40 JIAB O=C(NC(=S)Nc1ccccc1I)c1ccccc1Br 678886 DPPSWQATUXXAPK-UHFFFAOYSA-N 461.122 4.181 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923418 ARNMDFXJCHGNRS-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12 2124989 RKBWKVPCIGPTML-UHFFFAOYSA-N 463.530 4.078 0 40 JIAB biogenic CSc1nc2sc3c(c2c2nnc(SCC(=O)N[C@@H](C)Cc4ccccc4)n12)CCC3 2374771 DRMGYPQZSCNDIY-ZDUSSCGKSA-N 469.661 4.389 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)C3CCN(C)CC3)ccc2Cl)cc1Cl 2625150 XLZFYAUSSPKQDI-UHFFFAOYSA-N 470.422 4.269 0 40 JIAB CCOC(=O)c1[nH]c(CSc2nnc(-c3ccc(Cl)cc3)n2C)c(C(=O)OCC)c1C 2645840 KCWYCIMISWUSAN-UHFFFAOYSA-N 462.959 4.418 0 40 JIAB COc1ccccc1CNC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3266504 PUIWOVSWHUIFRJ-UHFFFAOYSA-N 459.424 4.326 0 40 JIAB C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)NCCC1=CCCCC1 3427073 DXZWOCPXBYBJBD-MRXNPFEDSA-N 462.593 4.101 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)nc1C 3643417 AEFZVKXDLONXPW-IBGZPJMESA-N 492.509 4.199 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N3CCCCC3)n2-c2ccccc2)n1 6194614 FHADQGLDVJBNAG-UHFFFAOYSA-N 454.625 4.071 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2[C@H](OC(C)=O)C[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1 8382443 LSVBISYQIASKDL-BNEJEHLASA-N 486.605 4.354 0 40 JIAB biogenic,in-vitro COC(=O)c1cccc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3cccs3)nn2C)c1 8636175 WDJVTDWLUMXPHT-DBVUQKKJSA-N 495.674 4.100 0 40 JIAB biogenic,in-vitro CC1=C(C(=O)Nc2cccnc2)[C@H](c2ccccn2)n2nc(SCc3ccccc3)nc2N1 8661121 IZXXHXIWJCTXAT-NRFANRHFSA-N 455.547 4.288 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)nnc1-c1ccco1 8862007 DVYSKHBPSMYKMJ-UHFFFAOYSA-N 497.602 4.114 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(C)c(C)c2)cc1 9113809 CBPOSSMEWIHIGL-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB COc1ccc(Cn2c(=O)c3oc4ccccc4c3n(CC(=O)Nc3ccc(C)cc3C)c2=O)cc1 9116586 IZZBOUWDNMVQTJ-UHFFFAOYSA-N 483.524 4.222 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC(C)C)c(C)c1 9168384 LVILYTPVKLNRRP-UHFFFAOYSA-N 473.595 4.162 0 40 JIAB O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9223825 WGUTVKYXPRXWNX-UHFFFAOYSA-N 474.564 4.388 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9238995 HXMNJGYTKGECGV-MOPGFXCFSA-N 488.411 4.454 0 40 JIAB CCCOc1ccc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2cccc(C)c2)cc1OCC 9252592 CXRWEIBFXJMMNR-RPWUZVMVSA-N 476.577 4.107 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1ccc(F)cc1Cl 9283700 PHWSDGGLLVEYJP-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2 9404507 GZMPTYJSSJCYHD-UHFFFAOYSA-N 482.631 4.354 0 40 JIAB CC(=O)c1cccc(NC(=O)COC(=O)COc2c(C)cc(Br)cc2Cl)c1 9412852 QHVHACKGNNVDID-UHFFFAOYSA-N 454.704 4.174 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NCc1ccc(N2CCCC2=O)cc1 9417335 ALTOUTNYKOASKV-UHFFFAOYSA-N 483.597 4.470 0 40 JIAB NS(=O)(=O)c1ccc(CN[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 9492370 WJUHOEMNLKUFHN-HXUWFJFHSA-N 497.926 4.476 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 9536379 RELGQXLVTNUIST-FQEVSTJZSA-N 456.543 4.393 0 40 JIAB C[C@]12CCC(=O)N1[C@@H](C(=O)Nc1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)CS2 9585633 RDQPKOOHFNVMKA-UTKZUKDTSA-N 463.481 4.350 0 40 JIAB CC(C)OCCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2ccccc2c1=O 9621245 HHHBVZRJJJQCIF-UHFFFAOYSA-N 452.580 4.037 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2cc(C)cc(C)c2s1 9707978 MUPHVIVWDSIXJD-UHFFFAOYSA-N 459.637 4.305 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)CC2 9712446 OAOBOJQMEHDBLH-UHFFFAOYSA-N 493.025 4.120 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN1CCC[C@H]1c1cccs1 9782284 KXFNGIVJAIHORU-FQEVSTJZSA-N 477.652 4.097 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C1CC1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9815328 IMSJVFFFROEZFS-UHFFFAOYSA-N 491.396 4.004 0 40 JIAB CCC(=O)N(c1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)s1)C1CC1 9831841 FDBPRMGWBICYPE-UHFFFAOYSA-N 481.603 4.427 0 40 JIAB CCN1C[C@@H](CN(C)c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)Oc2ccccc21 9911761 LPPMLJMXQKZFRC-OAHLLOKOSA-N 479.890 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(OCc4ccccc4)cc3)C2)cc1 9974485 BIPUJAUDCCNACY-OAQYLSRUSA-N 480.586 4.314 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccccc2)cc1OC 10325791 HMVSAEBARMHGOT-INIZCTEOSA-N 452.532 4.096 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)no2)cc1F 11915614 VFBGDNQLEZLYMD-UHFFFAOYSA-N 458.496 4.299 0 40 JIAB O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1 12407793 CMSBFXGDTSSUCC-UHFFFAOYSA-N 460.361 4.157 0 40 JIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCS[C@@H]1c1ccccc1F 12651974 PXIOCVRAOSZMNN-OAQYLSRUSA-N 453.505 4.241 0 40 JIAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C[C@H]1CCCO1 12803061 ABENIFTZQBKMID-JOCHJYFZSA-N 484.597 4.413 0 40 JIAB Nc1nc(N)nc(COC(=O)c2c3c(nc4ccccc24)/C(=C/c2c(F)cccc2Cl)CC3)n1 12895162 WDLYGMKDXRDBHV-ZRDIBKRKSA-N 476.899 4.221 0 40 JIAB COc1ccc(NC(=O)CSc2ccccc2C(=O)Nc2cccc(CO)c2)cc1OC 13017624 NJGSDPSMGUCXTR-UHFFFAOYSA-N 452.532 4.179 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13498604 IOAHFCOTRYZUSI-JOCHJYFZSA-N 464.570 4.271 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccc(F)cc1)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13501045 PQFJJEXOOGOYMY-DEOSSOPVSA-N 492.599 4.045 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 13632298 NORYIHJTWKEJEW-UHFFFAOYSA-N 464.971 4.334 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c1 14068365 APMZCYIICFFMFQ-UHFFFAOYSA-N 462.575 4.438 0 40 JIAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 14095132 YSWPWUJBZYGDBT-UHFFFAOYSA-N 498.454 4.378 0 40 JIAB O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC[C@H](C(=O)N2CCOCC2)C1 14111286 TZKDSMASNZCEKU-IBGZPJMESA-N 463.965 4.266 0 40 JIAB COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 14359287 YWYAOGDBLLXXCR-UHFFFAOYSA-N 460.596 4.185 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(F)cc3)nc2s1 15771831 BSZSKPSNPSNWBL-UHFFFAOYSA-N 480.521 4.098 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1OC 16959673 PKNWSKXJJIIJDL-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB CCOc1ccc(S(=O)(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1 17308105 KBVJYHOSZDUMMV-UHFFFAOYSA-N 462.984 4.031 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)CSc1nc(N)c2c3c(sc2n1)C[C@@H](C)CC3 19315986 VTUKBUQIVDRUMB-ZDUSSCGKSA-N 483.663 4.204 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 19931712 QFHQYCOGOYEEAE-YJBOKZPZSA-N 485.433 4.421 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1cnc2ccc(F)cc2c1N1CCC2(CC1)OCCO2 20381673 VESQNQFXXQDPFR-UHFFFAOYSA-N 462.930 4.203 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1 20455055 VQTHBJJXQSRHST-SFHVURJKSA-N 460.596 4.006 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 20457411 ATMMDLQQBXYHOF-OXJNMPFZSA-N 483.030 4.415 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 20490611 HAIGPWBDXBBZHN-HXUWFJFHSA-N 456.967 4.157 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)c(OC)c1 20529040 SYOQFCYSBGCZJJ-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3CC(=O)N(Cc4ccccc4)C3)n2)cc1 21792134 LSVZSJWSZKTECP-HXUWFJFHSA-N 468.513 4.399 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1C 22247562 KZNJHEFDHFINDM-CLJLJLNGSA-N 492.641 4.477 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC)cc2)cc1C 22268289 GXNGGDKJBNFAAV-DEOSSOPVSA-N 466.603 4.484 0 40 JIAB COc1cc(NC(=O)Cn2cnc3c(-c4ccc(Cl)cc4)csc3c2=O)cc(OC)c1OC 23126793 FPNGPMRZTCUQET-UHFFFAOYSA-N 485.949 4.443 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)nc2s/c(=C\c3ccc(OCc4ccccc4)cc3)c(=O)n12 26842625 QTVOCPIRWPMMPF-UQQQWYQISA-N 466.562 4.142 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3CCC[C@H](C)C3)cc2)cc1S(=O)(=O)N1CCCCC1 30751614 JUPUHXYMDAUVOL-FQEVSTJZSA-N 485.650 4.354 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1 32640384 YKDWDVMNNBKSDQ-ZWKOTPCHSA-N 484.430 4.015 0 40 JIAB CC(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 32999994 NKOGTSBCIFDBFW-SFHVURJKSA-N 483.922 4.249 0 40 JIAB COc1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)o1 33785146 OOZHDDRIBDMQHY-RQZCQDPDSA-N 480.404 4.211 0 40 JIAB C[C@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 40159075 QEPNIDZWECFLMS-KSFYIVLOSA-N 497.979 4.191 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(C)c1 44949600 FFIYJNCXBIBLJS-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB O=C(Nc1cccc(I)c1)N1CCC(c2nc(-c3ccccn3)no2)CC1 62626170 CKHYIDNDOHAOOF-UHFFFAOYSA-N 475.290 4.148 0 40 JIAB COc1cc([C@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)c(OC)c2c1OCO2 66089803 RHEKCMDDHHFBNO-CQSZACIVSA-N 474.922 4.046 0 40 JIAB Cc1cccc(N(C)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 67291174 SZDXOXNKNIIHLP-UHFFFAOYSA-N 473.554 4.237 0 40 JIAB CCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100556825 NJNHMQHWMOVCTF-XEYPJELSSA-N 457.548 4.415 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Br)c(Br)o3)C2=O)o1 107826535 ISVYNIOEDTYZPB-VZUCSPMQSA-N 491.113 4.421 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1C 113560429 UHXGWGDLZPTNPY-BHIFYINESA-N 478.570 4.333 0 40 JIAB O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C1=O)[C@@H]1C[C@H]31)Nc1ccc(Oc2ccc(Br)cc2)cc1 222425879 TZGISSIFXJMUTL-NFOZHWPDSA-N 493.357 4.233 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 222552327 NSOQFVKLIDVGNU-GCJKJVERSA-N 454.567 4.079 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCC2 223214832 SFBWUTBOPVUFMQ-QGZVFWFLSA-N 461.027 4.248 0 40 JIAB CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)s1 224072584 YENUIMDAIKZCRL-GFCCVEGCSA-N 495.479 4.137 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)NC[C@H]3COc4ccccc4O3)c2)cc1 225265551 CKXLEDRTPLGSPG-KRWDZBQOSA-N 472.950 4.019 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 225537968 VRXXMXKSDPOWIZ-IBGZPJMESA-N 452.576 4.330 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@@H](C)[C@@H]5C4=O)c(C)c3)CC2=O)c1 226402681 ASEBZKKFJKZQKM-ZCXMQSQVSA-N 486.568 4.272 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4cnccc34)C2)cn1 257218232 DCIWACLMFWXZIT-FQEVSTJZSA-N 454.530 4.457 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccccc3OCC(=O)O)CC2)C[C@@H]1Cc1cccc(F)c1 257284392 PCMOWADZUVWWIW-DEOSSOPVSA-N 482.596 4.371 0 40 JIAB C[C@]12C[C@@H](c3ccc(F)cc3)N(C(=O)c3cccc(Cn4ccnc4)c3)[C@H]1CCCCC(=O)N2 257312320 UNJQQTSQMZKNOS-DPZBCOQUSA-N 460.553 4.475 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)c3ccc(Cn4cccn4)cc3)n2)nc1 257324524 WPCKSQALZBZHTB-DEOSSOPVSA-N 466.545 4.259 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1C 408557178 LVSJEFPIUISJQX-UHFFFAOYSA-N 481.412 4.196 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 408558089 ILOBBYHAPWRODU-SECBINFHSA-N 471.284 4.326 0 40 JIAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Br)ccc21 408576867 OKCNIUHNJVUOTJ-UHFFFAOYSA-N 498.164 4.169 0 40 JIAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 408612047 YCHAZPRLSFAXHJ-LBPRGKRZSA-N 464.893 4.452 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)CCc2ccccc2)cc1 408612559 SMSZQMYXMSNAOF-QHCPKHFHSA-N 464.631 4.366 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408618763 FQKKHUWBOGVMIU-UHFFFAOYSA-N 488.606 4.224 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 408624618 SYPRLYXCCZEMJF-UHFFFAOYSA-N 495.601 4.412 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408649319 XSAFDEICBVIWDS-AUSIDOKSSA-N 470.525 4.275 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1 408649369 DFNNTASRGCBCEX-UHFFFAOYSA-N 471.710 4.451 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408657639 HFONPESVWSHFFN-BKOMJCAWSA-N 485.323 4.100 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1 408972153 SYHUHJZSHIPQRC-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Cl)cc1Cl 409129577 GRITYWDFRHRSAB-LLVKDONJSA-N 486.149 4.291 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 409131439 ILQDCDCTBMADHG-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)ccc1Br 409140821 SRTLSXMFZMHRHK-INIZCTEOSA-N 489.366 4.080 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409144394 ORQWIKCLCQEVAY-KRWDZBQOSA-N 451.596 4.469 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O 409250284 WUZDEJVGGMDUOI-HZHRSRAPSA-N 480.524 4.230 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2cccc(C)c2)n1C 409340147 RFIVVAAMLDJJPE-QGZVFWFLSA-N 451.596 4.216 0 40 JIAB O=C(Nc1ccc(CC(=O)N2CCCc3ccccc32)cc1)c1ccc(=O)n(-c2ccccc2)n1 503445979 FNYUZCYNZUTTPU-UHFFFAOYSA-N 464.525 4.007 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCC3)c1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 510639287 VIKCAQZNYMUQQK-SFHVURJKSA-N 473.512 4.492 0 40 JIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCCCN4CCCC4=O)cc3)C2)c1 585270026 CANHPXUVQDQJAZ-HHHXNRCGSA-N 487.040 4.446 0 40 JIAB O=C1CCCCN1CCCOc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1 585281319 YUOLGWQSAVYWDX-MUUNZHRXSA-N 484.612 4.403 0 40 JIAB C[C@H]1Oc2ccc(C(=O)C3CCN(C(=O)N[C@H]4CCc5c(Cl)cccc54)CC3)cc2NC1=O 589668673 HFZWEWQPTOMEIY-VLIAUNLRSA-N 467.953 4.351 0 40 JIAB O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 596028391 JUPDVOORNOEXOB-UHFFFAOYSA-N 491.551 4.372 0 40 JIAB CC(=O)N1CCCN(C2CCOCC2)CCCN(C(=O)Cc2ccc(F)cc2)Cc2ccccc21 643580077 PYSHFUFWKGCIEW-UHFFFAOYSA-N 481.612 4.025 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@H]1CCCO1 782341 WAYPLHQEYQKWAV-ZJSXRUAMSA-N 490.608 4.332 0 40 JIAB COc1ccc(CCN2C(=S)N(c3ccc(F)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 868483 OGNYZVDYAKAMCR-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB COc1ccc2cc(CN(C(=S)NCCc3ccc(OC)c(OC)c3)C3CCCC3)c(=O)[nH]c2c1 879789 ACXDOSDWNKAKLU-UHFFFAOYSA-N 495.645 4.416 0 40 JIAB CCn1c(CSc2nc(C)cc(C)n2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 908266 BQZOTUPKYOWPSC-UHFFFAOYSA-N 479.031 4.390 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)cc2c1 914126 LYNDGZFUOAHUDT-UHFFFAOYSA-N 494.544 4.349 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 923444 BYOAOUYWASTHAF-UHFFFAOYSA-N 466.534 4.375 0 40 JIAB CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C)cc2c1 933028 YYRIJWMJGYFVFV-UHFFFAOYSA-N 485.631 4.457 0 40 JIAB Cc1ccccc1C(=O)N1CCC[C@H](c2nc(=O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3[nH]2)C1 1334414 YQRKVKTVCMBIER-FQEVSTJZSA-N 484.604 4.189 0 40 JIAB CCOc1ccc2nc(NC(=O)NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)sc2c1 1415313 CKZGIRSEPOLHRK-UHFFFAOYSA-N 461.443 4.104 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2cccc(Cl)c2)C(=S)N1Cc1ccccn1)Nc1ccc(F)cc1 1442549 HVKYCBQJTMWPQC-HXUWFJFHSA-N 468.941 4.405 0 40 JIAB CCOC(=O)c1c(NC(=O)CSCC(=O)Nc2ccc(OC)cc2)sc2c1CCCC2 1944885 XUTSRCATGMCQAA-UHFFFAOYSA-N 462.593 4.123 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 2646088 QHQZAVMSFWVBDJ-UHFFFAOYSA-N 452.532 4.331 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@H](c2cccs2)n2c(s/c(=C\c3cccc4ccccc34)c2=O)=N1 2704469 AEOOJRFQGQHRJU-CVGPFBNFSA-N 474.607 4.402 0 40 JIAB CCN(c1ccc(NC(=O)COC(=O)c2ccc(I)cc2)cc1)C(C)C 3253781 SSJIYRDCWJCSIN-UHFFFAOYSA-N 466.319 4.321 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)COC(=O)c1oc2ccc(Br)cc2c1C 3328915 PQZJGEWHJDHRDF-UHFFFAOYSA-N 460.280 4.476 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)c(Br)c1 3352638 NXWKHUJGIPLFDD-UHFFFAOYSA-N 477.746 4.404 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 3656173 CQXJWOSFXKCUPC-QHCPKHFHSA-N 459.429 4.415 0 40 JIAB COc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccc(Oc5ccccc5)cc4)CO[C@H]23)cc1 4235467 AQEUXCOBIXCATN-ZYQDXHPFSA-N 490.512 4.001 0 40 JIAB biogenic,in-vitro CCCCn1c(NS(=O)(=O)c2ccccc2)c(C(=O)OCC)c2nc3ccccc3nc21 6142876 RRABPWFMLNFGOQ-UHFFFAOYSA-N 452.536 4.362 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]12 6631540 BRHCYBCSCYNYAA-CHSSDKTLSA-N 473.566 4.269 0 40 JIAB O=C(CCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccncc1)Nc1cccnc1 8677210 LYGQCPKOJUZZCV-AREMUKBSSA-N 489.551 4.168 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1 8704422 YFBKHRLXQMHCLS-UHFFFAOYSA-N 496.449 4.259 0 40 JIAB Cc1ccc(C(=O)O)cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 8718244 MOKZJBRHVVSCDT-UHFFFAOYSA-N 470.934 4.350 0 40 JIAB Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1I 8848546 CMDAYWBVHPQAIN-UHFFFAOYSA-N 454.333 4.152 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)N3CCC(C(=O)O)CC3)c3c(-c4ccccc4)cc(=O)oc23)O1 8877956 VRMRZILIZGROAY-UHFFFAOYSA-N 491.540 4.266 0 40 JIAB biogenic Cc1c(CC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(=O)oc2cc(O)cc(O)c12 8990280 NXGZXLUCFHNSJU-UHFFFAOYSA-N 450.516 4.071 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 9374629 YYCWKDXPSYAECO-BJESRGMDSA-N 455.901 4.102 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)/C=C/c3ccccc3)scc12 9381514 TUHAXIWTIHYFQK-MDWZMJQESA-N 463.490 4.415 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nnc(-c3ccco3)n1C1CCCCC1)n2CC 9414941 GDELOSOOLCSVHH-UHFFFAOYSA-N 497.625 4.355 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccccc1OC 9462838 SGAQFHSMXKZNIY-UQQQWYQISA-N 488.565 4.322 0 40 JIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)Nc3sccc3C(N)=O)cc12 9466358 FTXHLYLCYROTHX-UHFFFAOYSA-N 474.951 4.005 0 40 JIAB O=C(COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)NC(=O)c1ccccc1 9466852 MYMKGGWQNUYKOW-UHFFFAOYSA-N 494.429 4.067 0 40 JIAB CCCCn1c(SCc2cc(C(C)=O)ccc2OCC)nc2cc(S(N)(=O)=O)ccc21 9491630 AGHPKTLKKFHMLX-UHFFFAOYSA-N 461.609 4.377 0 40 JIAB O=C(CCCSc1nc2ccccc2[nH]1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9511907 AUUFZWCBVQYKDK-UHFFFAOYSA-N 458.609 4.249 0 40 JIAB COc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4c(C)cccc4C(C)C)n3N)n[nH]2)cc1 9541764 CWSSPZUTGVGZPO-UHFFFAOYSA-N 477.594 4.220 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3c(Cl)cccc3Cl)cc2)C1 9584449 FQJVLBCSRGKYRL-GJZGRUSLSA-N 499.416 4.456 0 40 JIAB O=C(CCCCCn1c(=O)c2sccc2n(CC(=O)c2ccc(F)cc2)c1=O)Nc1ccccc1 9598784 DTDGGQQEHGUMCL-UHFFFAOYSA-N 493.560 4.446 0 40 JIAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1 9624710 KCHVGAASHZAJBG-UHFFFAOYSA-N 469.563 4.127 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCCCC4)c3)n2C)c1 9666424 ZKYWGKXHENYTFV-UHFFFAOYSA-N 499.662 4.004 0 40 JIAB Cc1ccc(-c2csc3ncnc(SCC(=O)N[C@H](C)c4ccc(S(N)(=O)=O)cc4)c23)cc1 9781092 SFFFERPSMJKNMU-OAHLLOKOSA-N 498.655 4.284 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1-c1ccccc1 9835017 OFXRUYQDMYQNMF-UHFFFAOYSA-N 497.577 4.246 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9849901 VUURIRSWZXXLAO-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(F)cc2)n1 9862463 NZIHDZBDOXGSBR-OAHLLOKOSA-N 479.589 4.141 0 40 JIAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)CSCc1nc(N)nc(Nc2ccc(Cl)cc2)n1 9882395 OSJYUBBBPYZFMP-NSHDSACASA-N 474.940 4.273 0 40 JIAB Cc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)s1 9908519 QNSSMPRWRSUCTD-MRXNPFEDSA-N 476.649 4.343 0 40 JIAB O=C(c1nn(Cc2ccccc2)c(=O)c2ccccc12)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9949629 KTBQDHGVLXOYDY-HSZRJFAPSA-N 467.525 4.193 0 40 JIAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cn2)nc2cc(S(=O)(=O)N(C)C)ccc21 10016648 RCIXOEWUEBQXCV-CQSZACIVSA-N 496.058 4.254 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)N(C)Cc3nc4ccccc4s3)c2)cc1 10078584 HRGHRFPDJIPUKW-UHFFFAOYSA-N 483.571 4.084 0 40 JIAB COc1cc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 11614364 DUUBOVGZEVZLFH-QFIPXVFZSA-N 476.485 4.482 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)c1 12140631 ZZODCYGGQLWZSO-UHFFFAOYSA-N 459.980 4.274 0 40 JIAB COc1ccc(C(=O)N[C@@]2(C(F)(F)F)N=C(c3ccccc3)N(C3CCCCC3)C2=O)cc1 12420391 ITWYLNYYUVIYPC-QHCPKHFHSA-N 459.468 4.305 0 40 JIAB O=C(c1ccc(-c2ccc(Cl)cc2)s1)N1CCN(Cc2nc(=O)c3sccc3[nH]2)CC1 12583452 AIYJLDMMIAJNNG-UHFFFAOYSA-N 471.007 4.325 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@H](C)C(=O)N[C@@H]1CCCC[C@H]1C 12589374 BICVJVASZICQTJ-CBGDNZLLSA-N 476.570 4.175 0 40 JIAB COc1ccc(-c2csc3nc(C)nc(N4CCN(C(=O)c5ccco5)CC4)c23)cc1OC 12600820 QKIMCKNFDTUDIZ-UHFFFAOYSA-N 464.547 4.239 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)ccc1C 12659513 JQSLGCDJYNLGMG-QMHWCDLVSA-N 486.634 4.308 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)C1 12682191 OIVVLUZERXHAQC-IYBDPMFKSA-N 490.025 4.151 0 40 JIAB COCCn1c(SCC(=O)N(C)CCOc2ccc(Br)cc2)nc2ccccc21 12733501 HEQOIFWNGJLVPR-UHFFFAOYSA-N 478.412 4.075 0 40 JIAB CCOC(=O)CN(c1cc(OCCOC)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 12859863 CPFFVYUJEFDOGB-UHFFFAOYSA-N 496.796 4.430 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1)C(=O)NC1CC1 12894895 YFCLQDZVHFOVQY-XATISFHKSA-N 465.594 4.054 0 40 JIAB biogenic O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N(Cc1ccccc1F)C1CC1 12997551 BLZRWDOUNOUZDG-UHFFFAOYSA-N 484.515 4.436 0 40 JIAB C[C@H]1C[C@H](C)CN(Cc2csc(NC(=O)CNC(=O)c3ccc(Cl)cc3Cl)n2)C1 13016338 SCPQQFROHYRDEE-STQMWFEESA-N 455.411 4.296 0 40 JIAB Cc1nc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)c2c3c(sc2n1)CCC3 13135000 JYBVCTSHCGYYKY-ZDUSSCGKSA-N 490.676 4.294 0 40 JIAB CC(C)c1nn2c(=O)cc(COc3cccc(NC(=O)[C@H](C)Oc4ccccc4)c3)nc2s1 13368030 SZSJRWSRKZSTPK-INIZCTEOSA-N 464.547 4.259 0 40 JIAB Cc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCCO5)n12)CC[C@H](C)C3 13499708 VEPHPBQPNUZHGU-LBPRGKRZSA-N 481.603 4.274 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2ccccc2F)o1 13505994 XFQRUVRLQOKAFS-QHCPKHFHSA-N 483.565 4.352 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c1 13857084 QQJZRMJLEPWJRK-FNLSGPSNSA-N 486.568 4.106 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 14180949 IWOYDSOFGVIABD-QFIPXVFZSA-N 452.532 4.189 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2cccc(C)c2)cc1OC 14399506 KVWVJDZTUVABGB-LJQANCHMSA-N 462.546 4.391 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1cccc(Cl)c1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 14943735 FLEJDNAIIQAFEC-IKOOFXLXSA-N 497.982 4.366 0 40 JIAB C[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 15652017 CZOJNQIGUWZKCC-NSHDSACASA-N 456.014 4.319 0 40 JIAB COc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 16954226 DZFAASXYSJJSCP-JOCHJYFZSA-N 453.564 4.325 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 17243364 UZDNFZGXYAROJN-OAQYLSRUSA-N 473.537 4.427 0 40 JIAB CCn1c(COC(=O)c2csc(-c3ccc(C)cc3)n2)nc2cc(S(=O)(=O)N(C)C)ccc21 17940011 XTRQNPHOUSXSBP-UHFFFAOYSA-N 484.603 4.095 0 40 JIAB CCN(c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 19937900 SOBPTMKRQPZZOX-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB COc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(Cl)cc2)C3)c1 20467766 AVCDLUZDYCKJRV-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1Cl 20487352 JIICYDYMBHJXAV-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(OC)cc3)c3ccccc32)cc1 20574185 CXOCQDBYDDFIEG-HHHXNRCGSA-N 487.581 4.176 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)Nc3cccc(F)c3)cc(=O)n21 21800946 YHWYCRLGQNUMHO-UHFFFAOYSA-N 452.515 4.376 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1 22233432 KKZUOGRMHBWEQK-UHFFFAOYSA-N 476.957 4.141 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)CC1 22536620 OLDKOJJYUUPZFK-SFHVURJKSA-N 462.587 4.038 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2ccccc2Cl)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697640 IAPCCWWXFCYDQR-VWLOTQADSA-N 485.987 4.213 0 40 JIAB CCOc1ccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(Br)cc4)no3)c2=O)cc1 23126318 RHKROKANWNOWMH-UHFFFAOYSA-N 495.333 4.365 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)c1C(=O)N1CCCCC1 23272014 LNPIXZOKMCHSKO-SANMLTNESA-N 494.617 4.009 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnc4ccccc4n3)ccc2C)cc1 24400383 GBTPNYWXBOWRMI-UHFFFAOYSA-N 462.531 4.390 0 40 JIAB O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1 24754632 CETJYJDPCDJEPD-UHFFFAOYSA-N 486.635 4.272 0 40 JIAB COc1ccc(C(=O)OCC(=O)N(CC(F)(F)F)[C@@H](C)C2CC2)cc1OCc1ccccn1 24761054 XFAKAEIJIAPOJX-HNNXBMFYSA-N 466.456 4.015 0 40 JIAB CN(CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1)Cc1nc2ccccc2c(=O)[nH]1 26228957 WKIIORFIGJYSNH-QFIPXVFZSA-N 456.571 4.235 0 40 JIAB COC(=O)CNC(=O)[C@@H](C)N1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12 27528496 KRJKSHVAHRTFRC-WGDIFIGCSA-N 467.525 4.058 0 40 JIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCN(c2ccccc2F)CC1 29513580 MCNNDSSCVDAXHS-UHFFFAOYSA-N 450.583 4.331 0 40 JIAB CCCn1c(SCC(=O)N2CCOc3ccc(C)cc32)nc2c3cc(OC)ccc3n(C)c2c1=O 33141827 WITVJMOMTCTIPG-UHFFFAOYSA-N 492.601 4.133 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 33653131 XJIDEJZDADFTJH-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N2CCCCCC2)c(Cl)c1)c1ccccc1 33748542 QAXBPNYOXHWCFK-QGZVFWFLSA-N 450.988 4.161 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1 39983262 HNTCFAXGDLBXPS-ZCUVORPTSA-N 454.611 4.480 0 40 JIAB CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O 40478503 HPEDJNNKLOJMHY-UHFFFAOYSA-N 453.848 4.274 0 40 JIAB CC[C@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1cc(C)ccc1C 46047606 AMCNEPSOZVQNKE-FQEVSTJZSA-N 463.563 4.015 0 40 JIAB COc1cccc(-c2ccc(=O)n(CC(=O)NCCC(c3ccccc3)c3ccccc3)n2)c1 49546417 IYGYKFGXKABXRH-UHFFFAOYSA-N 453.542 4.257 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)cc1 57264358 YQCCIVUTVBIONI-UHFFFAOYSA-N 483.616 4.264 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccc(O)cc3)c2=O)=N1 58872128 STOKLMBFGFOUSC-QKSFETHESA-N 490.625 4.408 0 40 JIAB Cc1cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3ccsc3c2=O)ccc1F 67217787 HXOPOEPEYKTFBV-UHFFFAOYSA-N 483.546 4.397 0 40 JIAB COc1cccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)c1 67292271 TVGXJNPGVBYNQW-FGGSVNHKSA-N 457.324 4.345 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cc(F)cc(F)c3)[C@H](O)[C@@H]12 67898975 IJAWNQKVZACVGX-ACWMQPMSSA-N 499.602 4.234 0 40 JIAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc4n3CCCCC4)C2)c2ccccc12 95369476 QZKMSMORSNJRDA-SFHVURJKSA-N 454.596 4.125 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(O)c2)c1 96115277 OHJGDHLKBLPERU-ZJSXRUAMSA-N 459.454 4.047 0 40 JIAB biogenic O=C(c1nc(-c2cn(CC3CCCCC3)cn2)n2ccccc12)N1CCC(N2CCCC2)CC1 96155140 JRWGTLDGHKKOGU-UHFFFAOYSA-N 460.626 4.479 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cc3c(=O)n4cccc(C)c4nc3n2Cc2ccccc2)cc1 96347431 QBOMSWRVVHSVDS-UHFFFAOYSA-N 466.497 4.045 0 40 JIAB CCOC(=O)/C=C1/SCC(=O)N1CCSc1nnc(-c2cccc(OC)c2)n1-c1ccccc1 96915689 DSEVKNFXMRBTOM-RCCKNPSSSA-N 496.614 4.015 0 40 JIAB CCCCCOc1cccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2CCOC)c1 100872821 HREWPUHVNNRJDD-VHXPQNKSSA-N 476.620 4.063 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102764402 ZTEOPLWWROPHFW-OTNCWRBYSA-N 474.513 4.072 0 40 JIAB COC(=O)[C@H](C)SC1=N/C(=C/c2ccc(OC)cc2)C(=O)N1c1ccc(OC(F)F)cc1 104388590 XRNNWFNBYWJZGF-HTMJNSLASA-N 462.474 4.335 0 40 JIAB CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 108115048 ZLFMOEUIDQDWNQ-UHFFFAOYSA-N 468.579 4.481 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1 113946714 GLNKTSSNMIBSPO-SFHVURJKSA-N 485.581 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)c2cc(C)cc(C)c2)cc1 197661384 LXWXRYRWILUCST-UHFFFAOYSA-N 466.559 4.217 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218664351 HIAINZJTIBWGDO-LVCYWYKZSA-N 471.406 4.155 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3cccc(C)c3)S(=O)(=O)c3ccccc3)s2)cc1 222624518 TYIIMTBPSCBSJT-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB O=C(NCCCNc1ccnc2cc(Cl)ccc12)c1cnc2sc3c(n2c1=O)CCCC3 223043037 PXNJSDFDMGZTPF-UHFFFAOYSA-N 467.982 4.068 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CCc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)c1 223132108 QJWBAJKYZSRTJQ-UHFFFAOYSA-N 472.651 4.244 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2ccc(Sc3ccccc3)o2)N1CCN1CCOCC1 223155988 GJEYWIOEBDGIIH-XZOQPEGZSA-N 466.632 4.131 0 40 JIAB COc1ccc(CN(C(=O)C(C)C)[C@H](Cc2ccccc2)C(=O)NCc2ccc3c(c2)OCO3)cc1 223273967 UHBQKJNHVXHSNT-RUZDIDTESA-N 488.584 4.336 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCC1CCCCC1)S(=O)(=O)c1ccccc1 223508007 YUKWGLOGKVXEIP-UHFFFAOYSA-N 450.988 4.240 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 223923603 IUZPLVRZCXLCGS-CLJLJLNGSA-N 482.613 4.281 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224119788 HCNLHNXEIGPVMM-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 224939364 CODIPBIKQKJGKR-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CCc1ccc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NC(C)C)c(Br)c1 225692974 NKZUMYWZHZQSSR-GOSISDBHSA-N 475.427 4.375 0 40 JIAB Cn1cnc2cc(C(=O)Nc3ccc4c(c3)N(S(=O)(=O)c3ccc(Cl)cc3)CC4)ccc21 225891166 GGOJUGBOOKRRIP-UHFFFAOYSA-N 466.950 4.230 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C(=O)O)o3)c(Br)c2)cc1 226352994 UVEUZPDKYFRCIB-UHFFFAOYSA-N 479.308 4.167 0 40 JIAB Cc1cc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc2cc1C 253500513 SNAPQADSODYHIU-ARNLJNQMSA-N 494.640 4.101 0 40 JIAB CC(C)c1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3ccc(F)cc3)CC[C@@H]2O)c1 257203565 AQRLXABEEKMGNN-YGOYIFOWSA-N 456.558 4.394 0 40 JIAB Cc1ccc(C(=O)N2CCO[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cc1 257227528 FPTZLRGMBCEDIL-SANMLTNESA-N 470.997 4.341 0 40 JIAB COc1ccc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CCCCC3)C2)cc1O 257276077 NSGLEGGWJKKUIO-AREMUKBSSA-N 489.012 4.107 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC(Cc2cccc3ncccc23)CC1 257306640 SVCQVDNGHQEIPD-UHFFFAOYSA-N 459.590 4.041 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801515 ANROCNGVYGZPEI-HRAATJIYSA-N 493.025 4.168 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 260848701 PAWBAVIFNDXCSW-CPJSRVTESA-N 464.587 4.180 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 408548906 NEHBJNFEVBRZJF-LZYBPNLTSA-N 469.708 4.292 0 40 JIAB O=C(NC1CCCCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 408584275 NSWNRUNIAQXMLA-INIZCTEOSA-N 457.434 4.079 0 40 JIAB CSc1nc(N2CCCC2)c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)sc2n1 408636246 MPAIADKGBYYCDX-JXMROGBWSA-N 479.675 4.485 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)cc1Cl 408643004 QLEWZCLUIZQODT-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(F)c3)c(=O)n2[C@H]1c1ccccc1 408979093 BSRFLNGSLILYFN-BDPRQDHOSA-N 484.552 4.075 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2cc(C)c(C)cc2Br)cc1 409002968 QKJYSVRHIAOICI-LJQANCHMSA-N 451.386 4.166 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@H]2c2ccc(C)cc2)cc1 409059263 MAZGVAHIDRXETC-AGCKMMHDSA-O 483.375 4.327 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C1=O 409244119 YBCKVYVWPFOQHK-SFQUDFHCSA-N 462.287 4.173 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2C)c1 409349584 VPYIIFBRZKHMLA-UHFFFAOYSA-N 454.552 4.255 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)cs1 409351890 BNHXAHVAMCZZBX-UHFFFAOYSA-N 478.603 4.334 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)cc1OCCn1cccn1 585271107 JLXKTFCBRNEIRK-HHHXNRCGSA-N 465.594 4.075 0 40 JIAB COC(=O)c1sc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c(C(=O)OC)c1C 603780113 WHLASEDPXQLNEW-UHFFFAOYSA-N 461.517 4.223 0 40 JIAB Cc1cc(C(=O)N2CCC[C@@]3(C[C@H](OCC(C)C)CN(Cc4ccc(Cl)cc4)C3=O)C2)on1 2037873472 MXVOOXHXQMCSMJ-SQJMNOBHSA-N 474.001 4.333 0 40 JIAB COc1cccc(C(=O)N2CCO[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)c1 2037905373 RZIPLFYHMAKSHN-AREMUKBSSA-N 486.996 4.041 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 884293 GQBSZQLMOUJLEN-QHCPKHFHSA-N 465.619 4.209 0 40 JIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O 2124889 PFRZCKCGMJRNLT-QFIPXVFZSA-N 477.900 4.304 0 40 JIAB biogenic Cc1ccccc1C(=O)Nc1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 2374606 OZHLODQANHBUGE-UHFFFAOYSA-O 496.572 4.268 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1cccc(C)c1 2691465 CPELPLUELABPAW-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB CCN(CC)C(=O)c1sc(NC(=O)c2cc3ccccc3oc2=O)c(C(=O)OC(C)C)c1C 2765887 YLZZSAKBUMPZHB-UHFFFAOYSA-N 470.547 4.462 0 40 JIAB NC(=S)N/N=c1/oc2c(Cl)cc(Cl)cc2cc1C(=O)Nc1ccc(Br)cc1 3183465 NEQXOSDICZHINA-XQNSMLJCSA-N 486.178 4.403 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccccc2C(=O)OCC(=O)N[C@@H](C)CCc2ccccc2)c1 3331201 CZPVEFLIOWWBFU-NRFANRHFSA-N 495.597 4.365 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O 3494094 PNYSRVSDFQTNFW-LBPRGKRZSA-N 452.363 4.469 0 40 JIAB O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3 4199625 YVAQHSJQGDGHAL-GOSISDBHSA-N 451.866 4.159 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1 5946784 KRANGDRFVNWMAR-UHFFFAOYSA-N 459.527 4.403 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1ccc3c(c1)OCO3)c1sccc12 8589273 PYPFWLWZVOJSPX-UHFFFAOYSA-N 499.961 4.166 0 40 JIAB COc1cccc(N2CCN(c3nc(CSc4nc5ccccc5s4)cc(=O)[nH]3)CC2)c1 8914818 JKZZPXIFFNUZDJ-UHFFFAOYSA-N 465.604 4.007 0 40 JIAB O=C(Nc1nc2c(s1)COc1ccccc1-2)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8977523 UXXHGCRCKXCHER-MRXNPFEDSA-N 475.979 4.148 0 40 JIAB CCOc1ccc(C(=O)N(Cc2ccc(-c3ccc(F)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 9130460 BOXGRWNANNLKJN-FQEVSTJZSA-N 457.523 4.314 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(OC)cc4OC)CC3)C2=O)cc1 9287888 AIQOXLPHNJHLNE-RUZDIDTESA-N 480.605 4.469 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2Cl)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302593 QNKHIBMSWVKELY-GFCCVEGCSA-N 465.004 4.017 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@H](C)C(=O)N4CCC(C)CC4)nc3c2)cc1 9378546 FVZQBIYFBDWTOS-MRXNPFEDSA-N 489.619 4.376 0 40 JIAB COc1ccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(NC[C@H]3CCCO3)o2)cc1OC 9410033 LOZYUPXQEODEKD-IYPOZPNPSA-N 470.547 4.286 0 40 JIAB COc1ccc(CCN2C(=S)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1 9428265 IKFFLRJTRTWIHI-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB Cc1sc2nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)[nH]c(=O)c2c1C 9496733 ACIMYLGXZIWPQL-INIZCTEOSA-N 471.583 4.470 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)no1 9548392 MSMBZPMWVCMHBQ-UHFFFAOYSA-N 457.577 4.312 0 40 JIAB CCn1c(COc2ccc(Br)cc2Cl)nc2cc(S(=O)(=O)N(C)C)ccc21 9669886 IFWLKYUZTMZUKT-UHFFFAOYSA-N 472.792 4.301 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCc3nc4ccsc4c(=O)[nH]3)c2Cl)cc1 9671309 WXYKAPYRSXLIBO-BQYQJAHWSA-N 454.939 4.256 0 40 JIAB CCCN(CC(=O)Nc1cc(C)nn1-c1ccc(C)cc1)Cc1nnc(-c2cccs2)o1 9683716 YSVRHKQLTBJRTJ-UHFFFAOYSA-N 450.568 4.451 0 40 JIAB CC(C)NC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3Cl)c2=O)CC1 9725945 AHYDXWXIFHIGFL-UHFFFAOYSA-N 474.026 4.257 0 40 JIAB Cc1cc(C)n2c(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)nnc2n1 9795879 LPBHWXCPDBAUDZ-SFHVURJKSA-N 466.954 4.458 0 40 JIAB Cc1nc2ccc(NC(=O)c3cc(C4CC4)nc4c3c(C)nn4[C@H]3CCS(=O)(=O)C3)cc2s1 9865824 AMLIXAVGYURAAJ-INIZCTEOSA-N 481.603 4.147 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(-c2nc3ccccc3s2)cc1 9866250 MSNXCOFQUCQPNM-UHFFFAOYSA-N 499.639 4.227 0 40 JIAB COc1ccc(C)cc1NC(=O)CN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O 9876543 LMLJONXBNPMJRI-UHFFFAOYSA-N 457.530 4.055 0 40 JIAB Cc1nc(-c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)cs1 9885560 NUQBAFPJUBWVGA-UHFFFAOYSA-N 455.605 4.474 0 40 JIAB CCOc1cc(/C=C2\N=C(c3cccc(OC)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10042249 CJIZBVTYGLAVDR-JAIQZWGSSA-N 487.464 4.386 0 40 JIAB COc1cccc(CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)c1OC 10713205 CWIJZUHVEAYGEP-UHFFFAOYSA-N 456.720 4.234 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1 11360466 WUOQEIXCVQKTJB-UHFFFAOYSA-N 477.586 4.464 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)NC2CCN(CC)CC2)nc2sc3c(c2c1=O)CCCCC3 11501934 XEEIEALBWNTWES-MRXNPFEDSA-N 476.712 4.391 0 40 JIAB COc1cc(-c2nc(C)c(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)s2)cc(OC)c1OC 12296473 XBEGAANAXFJHLU-FUHWJXTLSA-N 459.612 4.139 0 40 JIAB biogenic O=C(NCC(=O)N(c1ccc2c(c1)CCC2)[C@@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486910 DEQSDCWZJUFAMQ-HHHXNRCGSA-N 497.551 4.182 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)CCc3ccsc3)c2)c(=O)n(-c2ccccc2)n1C 12567002 JHZPIYYZODIGCL-UHFFFAOYSA-N 460.559 4.370 0 40 JIAB CN(CCOc1ccccc1F)c1cnn(CCOc2ccc(Cl)cc2)c(=O)c1Cl 12759650 PTQSTAOAGARTCL-UHFFFAOYSA-N 452.313 4.283 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)cc1 12760983 JVBVWYLSGIZJGU-UHFFFAOYSA-N 452.355 4.196 0 40 JIAB CC(=O)Nc1cccc(NC(=O)Cn2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)c1 12817367 ULBOGXSKOCFMBH-UHFFFAOYSA-N 497.374 4.485 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(N2CCCC2=O)c1 12896156 BBLMRAVQCZITPI-UHFFFAOYSA-N 468.575 4.316 0 40 JIAB O=C(CCCNC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccccc1I 12984714 ZYPYHGOJOBOSBP-UHFFFAOYSA-N 466.363 4.343 0 40 JIAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1ccccc1OC 13075482 DNWAHNWHRCQJLD-HZPDHXFCSA-N 474.558 4.332 0 40 JIAB CCOc1ccc(NC(=O)C2CCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)CC2)cc1 13085917 CJWKYODFFMZNEQ-UHFFFAOYSA-N 470.577 4.277 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)c(OC)c1 13503792 KVYIMHRYGCOOKW-RUZDIDTESA-N 480.588 4.246 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507946 QMLURKRINKNYMZ-AREMUKBSSA-N 491.563 4.368 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13679832 GHMKDKAVUHLGBD-JOCHJYFZSA-N 456.951 4.497 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cs1 14168051 GNBNQNJPYPRTPH-VAWYXSNFSA-N 480.634 4.482 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(OCC(=O)N4CC[C@]5(O)CCCC[C@H]5C4)ccc23)cc1 15954975 ZWZJBKQPQGHQFE-UZTOHYMASA-N 463.530 4.001 0 40 JIAB biogenic CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O[C@@H](C)C(=O)Nc1cccnc1Cl 16793970 OXDQLDKKISTTCY-AOMKIAJQSA-N 467.953 4.142 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3cccc(C)c3)CC2=O)cc1 16903218 ZRWCLBPGWHJOKF-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB Cc1ccccc1OC[C@@H](O)Cn1c([C@@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903307 FZTTVTXIZBDWFQ-KNQAVFIVSA-N 459.521 4.444 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nnc(-c4cccs4)o3)CC2)cc1 17288189 SWKRMNPHFHUYJL-IAGOWNOFSA-N 460.625 4.379 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 18057118 DAYQNLSVLIETRN-DPLHUUCSSA-N 494.931 4.417 0 40 JIAB O=C(CCCCCCC(=O)NC[C@@H]1OCCc2ccccc21)NC[C@H]1OCCc2ccccc21 18142017 YDOIFJAVWMPPLN-WMPKNSHKSA-N 464.606 4.187 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)cc1OC 19929171 YOJHWJMMLDUIFQ-UHFFFAOYSA-N 478.368 4.479 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCN(c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)CC1 20528778 AOGLNWPITWZCLH-IZZDOVSWSA-N 452.769 4.357 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2)Cc2ccccc2)c1 22100964 RTOJMURFFYCMEP-UHFFFAOYSA-N 454.617 4.141 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)cc1 22608826 JWAUOTHKVNOVOP-XMMPIXPASA-N 450.966 4.133 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F 24369177 TZTOZFZIDPMSPR-UHFFFAOYSA-N 496.486 4.457 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N[C@@H](c1ccccc1)c1ccccn1 29715715 IBORCFPVWOJBEA-SANMLTNESA-N 475.545 4.470 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)cc1Cl 32604030 QHPMSWNQPKMEEZ-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB CN(C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)[C@@H]1CCc2ccccc21 32905640 ODXROLQJOAHZIW-HXUWFJFHSA-N 466.525 4.252 0 40 JIAB COc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(Cl)ccc4C)c3N)c(C)o2)cc1 33291603 UATQZNIYVGWOMG-UHFFFAOYSA-N 452.902 4.095 0 40 JIAB CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 33665184 ZLWAEEBFNPSYNR-KVSKMBFKSA-N 465.641 4.096 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12 33935254 MGFLACISZZXVIX-ICLZECGLSA-N 458.514 4.449 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)n1N 34890177 VTIAQVHNUGGZEP-UHFFFAOYSA-N 453.593 4.171 0 40 JIAB Cc1cc2nc(CSc3nnc(NC(=O)c4ccc(Cl)cc4Cl)s3)cc(=O)n2o1 35429472 OQWMXTKIPJAFEL-UHFFFAOYSA-N 468.347 4.299 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)CC2)c(F)c1 57270790 IZJVRCWYSBCPJG-RUZDIDTESA-N 469.557 4.257 0 40 JIAB O=C(NC1CCN(C(=O)c2ccc(CSc3nc4ccccc4[nH]3)cc2)CC1)c1cccnc1 71826915 QNBDJBCRMKTNRT-UHFFFAOYSA-N 471.586 4.285 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4ccc(Br)cc4)CN3C2=O)cc1C 72333640 HWQKUHIDQIJWBC-SFHVURJKSA-N 473.396 4.130 0 40 JIAB COCCN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nc(C(=O)OC)c(C(C)C)s2)C12CCCC2 79488908 PZQBEKYBPFPFKU-SFHVURJKSA-N 485.606 4.190 0 40 JIAB N[C@@H](Cc1ccccc1Br)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 90677630 PRNNBQPZBUMLMF-GOTSBHOMSA-N 480.358 4.375 0 40 JIAB Cc1nn(C)c(C)c1[C@H](C)C(=O)Nc1ccc(Br)c(I)c1 95348992 GYGGVIHKDUBCFP-QMMMGPOBSA-N 462.129 4.146 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1 138571850 BFNJAWHFOWOQQO-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]43)[C@@H]2C(=O)N1c1ccc(F)cc1 170612589 OWEJXHLHUPFABP-ZMSHIADSSA-N 470.591 4.323 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=S)S[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3=O)CC2)cc1 215760863 KXMOTWADYCAWNK-HXUWFJFHSA-N 488.034 4.015 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3-n3ccnc3)ccc2C)c1 216271797 CFRWAVUHTCRUJU-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 222743487 AQFRSPDQRQSYPH-QGZVFWFLSA-N 477.011 4.039 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 222857076 NWGQGPANJGSFCP-SFHVURJKSA-N 454.548 4.067 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 223703947 KDMYUZWVXHAVIO-OAQYLSRUSA-N 463.043 4.323 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 223758287 CJEWXAZAPAXYDR-UHFFFAOYSA-N 477.011 4.039 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOc1ccccc1 224562363 PAUGAPQWLZSLSL-UHFFFAOYSA-N 450.560 4.181 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1C(F)(F)F 224781574 JBUSDTALYALMPF-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 224864298 JGHNXEUKKPHKAZ-UHFFFAOYSA-N 462.921 4.264 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Oc3ccccc3)S(C)(=O)=O)ccc21 225104310 ZDEYDHGSEPVDNK-UHFFFAOYSA-N 497.598 4.280 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 225228653 CDFKOLMPQABTJZ-QGZVFWFLSA-N 489.410 4.444 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1 225471057 FFYWGGLJZIOWSP-UHFFFAOYSA-N 482.577 4.122 0 40 JIAB O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 225559009 MZWFENSJJLQCKB-UHFFFAOYSA-N 468.600 4.252 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc4c(c3)S(=O)(=O)N=C(C)N4CC(C)C)cc2)CC1 225867665 FMHVPIBWHJPUEN-UHFFFAOYSA-N 483.590 4.117 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3ccc4cnccc4c3)C2)cn1 257233113 GNWWTUMYAGHBLG-NRFANRHFSA-N 454.530 4.457 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3cncc4ccccc34)C2)cn1 257234034 GRVDFZSMOXGQSA-HXUWFJFHSA-N 454.530 4.457 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1c2ccccc2C[C@H]1C)c1ccccc1 260736821 IXBPAJISMZSQHI-LJQANCHMSA-N 450.560 4.177 0 40 JIAB CC[C@H](NC(=O)[C@H](CC)N(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260764731 LRJFHIBGWWZFOB-PMACEKPBSA-N 453.004 4.469 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3nc(-c4ccnn4-c4ccc(C)cc4)n4ccncc34)CC2)cc1 306126628 FAOCSIWJDVEQPF-UHFFFAOYSA-N 477.572 4.161 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(C)cc(C)c2)cc2cc(Br)ccc21 408575171 JZBVTUDZOMTTDB-UHFFFAOYSA-N 485.382 4.259 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408588660 DOBWBARTDWWJNR-GFCCVEGCSA-N 464.893 4.453 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(C)c3)CC2=O)cc1 408614468 COGAIOMVVGJCHA-QFIPXVFZSA-N 455.558 4.479 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]12 408655940 DNOBLCOPLDBMRB-PNEUHGTJSA-N 499.350 4.491 0 40 JIAB CCCC[C@@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O 408662859 NXFPDJJDKIRJJW-KRWDZBQOSA-N 463.317 4.330 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NOCc1ccccc1)S(=O)(=O)c1ccc(C)cc1 408822245 JGNYWWQMVVBXLH-UHFFFAOYSA-N 474.966 4.100 0 40 JIAB CC[C@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)C1=O 409211933 ORCWVCHTMPHFBV-NPRIEWAGSA-N 469.515 4.292 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)/C=C/c3ccccc3Cl)n2C)cc1C 409355793 LJDCAAFYVKUAHD-PKNBQFBNSA-N 469.998 4.146 0 40 JIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)C3CCN(c4nc5ccccc5o4)CC3)C2)cc1 524357467 WBAPZIWHXLGLSH-FQEVSTJZSA-N 475.593 4.413 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N[C@H](C(=O)O)C(C)C)ccc21 643572968 RWZFKQUDCLMGCP-SANMLTNESA-N 494.636 4.240 0 40 JIAB CCN1CCCCN(C(=O)CCn2nnc3ccccc32)[C@@H](CC(C)C)COc2ccccc2C1=O 643582758 NFLNKWPBIXIMCD-QFIPXVFZSA-N 491.636 4.400 0 40 JIAB COc1ccc(CC(=O)N2CCCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1OC 1889213700 HCDYFOHDSCEFSB-UHFFFAOYSA-N 454.958 4.029 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1 875378 POYFGQBLZLFLFR-OAQYLSRUSA-N 453.583 4.340 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(OC)cc3)cc2c1 879437 RMCXNQNXUXZZBG-JOCHJYFZSA-N 467.591 4.313 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1 880093 PJIOIIUGGIDANJ-VGOFRKELSA-N 451.592 4.153 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C(C)(C)CC)cc2c1 925893 OQRZUPSPUHTUBM-UHFFFAOYSA-N 488.592 4.153 0 40 JIAB CCOC(=O)CSc1c(C(=O)OCC)c(=O)n(-c2ccccc2)c(=S)n1-c1ccccc1 1034649 PAQVPRADGFPWLO-UHFFFAOYSA-N 470.572 4.190 0 40 JIAB Cc1cccc(C(=O)Nc2cccc(NC(=O)CSc3nnc(-c4cccnc4)n3C)c2)c1 1338855 VLJQJZDTMANCMQ-UHFFFAOYSA-N 458.547 4.169 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 1375057 YAWXWTBZUPBAEB-UPVQGACJSA-N 464.614 4.379 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(Oc2ccccc2)cc1 2643877 CUKQXVVVTYTGAB-OVCLIPMQSA-N 464.543 4.152 0 40 JIAB O=C1COc2ccc(C(=O)COC(=O)c3ccc(-c4nc5ccccc5s4)s3)cc2N1 2651656 PFMRQRPANVFWSI-UHFFFAOYSA-N 450.497 4.395 0 40 JIAB O=C(COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12)NC[C@@H]1CCCO1 2665116 IYHUUVGUMVTHLP-KRWDZBQOSA-N 469.335 4.116 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCn1cc(Cl)c(C)n1 2733637 DILIAZXZLTUMIU-UHFFFAOYSA-N 498.008 4.385 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(=O)oc4cc(C)ccc34)o2)c1 3297141 GYODKPZROHMNFV-UHFFFAOYSA-N 485.587 4.474 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 6146997 XNEVBDZQQIRLLE-UHFFFAOYSA-N 475.320 4.231 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 6300443 CCNVHEQSPDEXEF-HSZRJFAPSA-N 465.619 4.209 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2cccnc2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c1 8677004 FYSGIMXENFYWAA-HHHXNRCGSA-N 485.588 4.337 0 40 JIAB CCc1c([C@@H](C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1 8681123 DDQKQPTVNGRSNK-CQSZACIVSA-N 454.470 4.470 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)Nc4ccc(F)c(F)c4F)cc3C2=O)cc1 8825519 WYFMJXYFGMRRBE-UHFFFAOYSA-N 498.413 4.099 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)C1CCCCC1 9120795 NVKZXMKUZRIMII-UHFFFAOYSA-N 478.014 4.496 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)c(C)c1 9284361 QHJIKRIQKUPWPF-UHFFFAOYSA-N 451.544 4.314 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(c2=O)SCC3)cc1 9369183 NCKZEDJUYYRGGB-UHFFFAOYSA-N 453.589 4.319 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CCc1nc3ccccc3n(CCc3ccccc3)c1=O)CC2 9385479 DXOTUBKGUDSTQA-UHFFFAOYSA-N 497.595 4.174 0 40 JIAB Nc1ncnc2sc3c(c12)CCN(C(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)C3 9468768 HCSWRKVANNXGKQ-IBGZPJMESA-N 492.004 4.373 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1cccc2ccccc12 9489302 XOLRCMRFMHDHRC-FCYPAOMHSA-N 498.604 4.350 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(OCc3cn4ccccc4n3)cc2)CC1 9594912 OLCVRJLLXQDPFD-UHFFFAOYSA-N 454.530 4.404 0 40 JIAB O=C(CSc1nnc(C2CC2)n1-c1ccccc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9662953 IJSDWXCRPQRSKW-UHFFFAOYSA-N 497.646 4.050 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1)c1ccccc1 9713525 MOHVQPCAWXJESX-UHFFFAOYSA-N 460.559 4.384 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@H]3C)n2CC(C)C)cc1 9882512 INYRRUIDCXUVPY-VQIMIIECSA-N 459.616 4.106 0 40 JIAB COc1ccc(CC(=O)n2nc(NCc3ccccc3OC)nc2NCc2ccccc2OC)cc1 9948499 KWDUMCOUTPRZPU-UHFFFAOYSA-N 487.560 4.411 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1 9990646 SBBWUALUQGGMBF-QHHAFSJGSA-N 474.326 4.494 0 40 JIAB CCN(Cc1cccs1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 10023692 PPYVKXUTCKFNOP-UHFFFAOYSA-N 472.588 4.373 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)ccc1N1CCOCC1 10059850 YCQLMTYRHUPTGW-CQSZACIVSA-N 467.349 4.413 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1Cl 10368592 BYNNPHRMJCHOKY-JTQLQIEISA-N 451.759 4.449 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1C 10443085 MWLMAPATPUNXPC-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)c2ccco2)cc1)Nc1ccnn1Cc1ccccc1Cl 10984701 ARZKRJDDEXULSV-UHFFFAOYSA-N 478.892 4.226 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCC[C@H](C(=O)O)C3)ccc2c(=O)c1-c1ccc(Cl)cc1 12321868 UOZKFKMNYPGBOU-INIZCTEOSA-N 455.894 4.124 0 40 JIAB O=S(=O)(c1ccc(F)cc1F)N1CCn2cccc2[C@@H]1c1ccc(Br)cc1 12361489 WLJSYZFZAFQKHX-IBGZPJMESA-N 453.308 4.323 0 40 JIAB COc1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1C 12552682 SUBDKUJNIZDEAA-UHFFFAOYSA-N 468.531 4.218 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccncc3)n2-c2ccccc2)cc1 12593918 KENKYSKUCGLCEN-INIZCTEOSA-N 458.547 4.407 0 40 JIAB CC(=O)c1ccc(OCC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1 12822055 IBCSURODCDNNAY-UHFFFAOYSA-N 456.495 4.155 0 40 JIAB Cc1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cs2)cc1 13001912 UXLZKYSFQQYKHW-UHFFFAOYSA-N 495.548 4.284 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(C)o1 13031570 FCYAHCKJJQNHTJ-SANMLTNESA-N 489.576 4.278 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495348 WKAFNGFMBBSDAQ-RUZDIDTESA-N 499.575 4.103 0 40 JIAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)N1CCCCCC1 13581570 FJUDZKHBZJXTLV-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O)c1ccccc1 13856489 GSKYMICLYAXHFL-QZTJIDSGSA-N 483.565 4.110 0 40 JIAB CC(C)C(=O)NC(=S)Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 14271797 IEUQZAFVYLUVQH-UHFFFAOYSA-N 472.483 4.178 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2Cl)cc1C(=O)N1CCC(C)CC1 14400947 LSHINMIMOYMPCT-UHFFFAOYSA-N 471.406 4.353 0 40 JIAB CCCc1ccc([C@H](NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(C)C)cc1 18091042 HCMQYTRLWSNFAL-AREMUKBSSA-N 472.651 4.106 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 19678078 PAESKIIEWBIMNL-UHFFFAOYSA-N 459.340 4.117 0 40 JIAB Cc1nc(-c2ccccc2)ncc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 20365862 VPMYCHNTUDUJGH-UHFFFAOYSA-N 461.875 4.482 0 40 JIAB CCSc1ccccc1NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O 20494675 OIJPEEHTSZSPQE-UHFFFAOYSA-N 457.415 4.274 0 40 JIAB CCc1cccc(C)c1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccccc2)c2ccccc21 20573869 YCIBRQMPWMGONA-HHHXNRCGSA-N 471.582 4.476 0 40 JIAB O=C(CN1CCOCC1)N1N=C(c2ccco2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 20622949 GDPGENMGOBEISM-RUZDIDTESA-N 481.556 4.142 0 40 JIAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1CCCN(C)C)CCCC3)C(=O)N1CCc2ccccc21 21141855 OXERNRTXKCMGQC-QGZVFWFLSA-N 496.702 4.358 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)cc1 22271397 CXNJHKVMJPDVKD-QFIPXVFZSA-N 458.967 4.267 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)c1 23137743 NZNQVYYYTGKSAS-UHFFFAOYSA-N 463.563 4.489 0 40 JIAB CCOc1cc(CNCCNCCO)cc(Br)c1OCc1ccc(Cl)cc1Cl 23471933 JKOYWIHJFOJZNN-UHFFFAOYSA-N 492.241 4.405 0 40 JIAB Cc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1S(=O)(=O)Nc1ccccc1 24032650 LWFIMWWKROSFPE-UHFFFAOYSA-N 481.393 4.359 0 40 JIAB COc1ccc(CC(=O)Nc2cc3c(cc2Sc2ccc(OC)cc2)n(C)c(=O)n3C)cc1 28049308 NQOAWBAWPKHKEF-UHFFFAOYSA-N 463.559 4.227 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O 28325810 AYBJFZSCHSMIHY-GDLZYMKVSA-N 483.568 4.008 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc4ccccc4c3)cc2)CC1 32125418 OIZPLCKENUQNGM-UHFFFAOYSA-N 460.603 4.271 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N[C@H](C)c2cccc(NS(C)(=O)=O)c2)cc1 32916065 CQDBOVSBALZTRF-GOSISDBHSA-N 490.585 4.410 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(C)C)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 33325642 ASZNTBGGIXDPET-FQEVSTJZSA-N 453.564 4.258 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1OC 33729485 SSTPRIBXNDMBDH-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CC[C@H](NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1)C12CC3CC(CC(C3)C1)C2 36752447 OVNRNHVVYQRTQH-HBRISMIWSA-N 460.640 4.205 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@H](c2nc3ccccc3s2)C1 37193315 RLCUNPDSDYHDML-ZWKOTPCHSA-N 487.622 4.242 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N(Cc1ccco1)Cc1cccs1 39995472 WNIUQDQIWQNCST-INIZCTEOSA-N 450.607 4.032 0 40 JIAB CCOc1c(Cl)cc(C(=O)NCc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1OC 40017448 HYVWWQDAERMOGY-UHFFFAOYSA-N 463.243 4.392 0 40 JIAB COCc1nn2c(ncc3c(=O)n(Cc4ccc(OC)c(OC)c4)ccc32)c1-c1ccc(F)cc1 40397092 QNYXNNDNAAPLDM-UHFFFAOYSA-N 474.492 4.062 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399453 HQHWFQBLOLGHGX-OAHLLOKOSA-N 472.332 4.447 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1cc(-c2ccccc2)c2ncn(CCCOC)c(=O)c21 48989105 XYICAYXWERDPOM-UHFFFAOYSA-N 458.562 4.411 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccc(F)cc1 59444575 SGILUQZAFFMESW-UHFFFAOYSA-N 491.382 4.460 0 40 JIAB CCc1c(C(=O)N2CCN(C(=O)Nc3cccc(C)c3)CC2)cnn1-c1cccc(Cl)c1 60369084 YCJOQEJNTFBWPQ-UHFFFAOYSA-N 451.958 4.386 0 40 JIAB COc1cc([C@@H]2CC(=O)N(c3cccc(Cl)c3)c3c2sc(=O)n3C)cc(OC)c1OC 66087795 LEPIMCQJDRJKRB-HNNXBMFYSA-N 460.939 4.326 0 40 JIAB CN(C(=O)Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)C1CCCCC1 67289090 NVBMJEGTMUKSFX-UHFFFAOYSA-N 471.355 4.119 0 40 JIAB Cc1ccc(-n2nc(C(=O)Nc3cc(N4CCCS4(=O)=O)ccc3Cl)c3c2CCC3)cc1 69507868 COSJRPQHRZFWJJ-UHFFFAOYSA-N 470.982 4.115 0 40 JIAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 84640804 ZWEMEDKVPUUQNO-VWMGCSKSSA-N 481.662 4.381 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1c2ccccc2C[C@H]1C 89941458 WEKMRWBFPONRIR-IAGOWNOFSA-N 482.533 4.150 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1 96116107 GVMWCLOYHHNGHQ-PXDATVDWSA-N 487.464 4.071 0 40 JIAB biogenic Cc1c(Cl)cccc1NC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086785 DRIPGVSIYARKFZ-HJWYGKQMSA-N 460.961 4.251 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 216269477 PQISAYWKYVRBGT-UHFFFAOYSA-N 465.786 4.128 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 222885837 VYWVVVSZDTUVNH-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)N2c3ccc(Br)cc3C[C@H]2C)ccc1OC 222923900 BSLIRJVPIWBJCE-CQSZACIVSA-N 481.412 4.080 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2ccccn2)cc1 222997890 XIPWGQPBJUNOPL-SFHVURJKSA-N 451.954 4.020 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(OC)cc1 223244464 WELQOMXYMGQTBB-IRXDYDNUSA-N 461.400 4.332 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223364150 UBHMPUPMGBXRLV-IBGZPJMESA-N 467.393 4.497 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223491440 QTBUKZSQHJSFDH-BDYUSTAISA-N 460.549 4.434 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(OCC)cc2)o1 223668071 NGAZNFKFHZHZJF-DHIUTWEWSA-N 451.548 4.276 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223697917 JLUSMHMOVXNTQZ-NHCUHLMSSA-N 485.407 4.170 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccc(OC)cc3)c2)cc(C(=O)OC)c1 224272005 CINDHEGCZIWTRB-UHFFFAOYSA-N 479.485 4.108 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224302621 SYQJUTAOUNVUEO-OAQYLSRUSA-N 453.004 4.032 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(Oc2ccccc2)cc1 224583890 VXNOPMOOLKYWDU-UHFFFAOYSA-N 454.548 4.309 0 40 JIAB CN(c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1)S(=O)(=O)c1cccs1 224781591 MQSXXQUPZRBJSW-UHFFFAOYSA-N 469.632 4.099 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1ccc(N3CCCC3)cc1)CN2S(=O)(=O)c1ccccc1 224925548 XKXCPPMGSJSCDS-VWLOTQADSA-N 477.586 4.190 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(C(=O)O)cc1)Nc1ccccc1 225512574 ANTXQVWLYXRGSS-DQEYMECFSA-N 497.580 4.182 0 40 JIAB COc1ccc(CNC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(OC)c1OC 225585333 PNAVTPYYAMKZHB-UHFFFAOYSA-N 450.938 4.033 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H](C)N(c3cccc(C(F)(F)F)c3)S(C)(=O)=O)s2)cc1 225872744 XJJJFSCMKMSGPS-ZDUSSCGKSA-N 484.525 4.326 0 40 JIAB COC(=O)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 225910281 QFTTXOUHRKZTJO-VFNWGFHPSA-N 463.361 4.173 0 40 JIAB Cc1c[nH]c(-c2cncc(C[C@H]3CCCN(C(=O)c4ccnc(Cc5ccccc5)c4)C3)n2)n1 257202764 ANHVMBDHKQTXQN-OAQYLSRUSA-N 452.562 4.256 0 40 JIAB O=C(O)CN(Cc1ccc(F)c(Cl)c1)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(F)cc2)CC1 257237496 HGSZFYHAEDGXAK-NQERJWCQSA-N 466.912 4.063 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257256980 KNPWHDRTMPTXAY-FQEVSTJZSA-N 481.984 4.105 0 40 JIAB COc1ccc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc3c(c2)OCCCO3)cc1 257260178 LBQSSJUDGNFDOL-GDKKVTFASA-N 466.578 4.163 0 40 JIAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@@H](Cc2cccc3ccncc23)C1 257270397 MUBRGQVEFLWYKM-IBGZPJMESA-N 465.981 4.056 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)c2ccc(-c3cncnc3)nc2)C1 257304473 SLVNVMXQHJCOTR-FQEVSTJZSA-N 452.518 4.449 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1 408578230 KIPINMBRGGJZQA-KRWDZBQOSA-N 498.004 4.397 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1OCC(=O)OC(C)C 408600734 FSKJGDPASCEJMU-JAIQZWGSSA-N 459.495 4.401 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc1 408616513 GYDGQVSZVHBIRY-INIZCTEOSA-N 452.532 4.333 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)c3)CC2=O)c1 408641131 KQFHKGYHDYUXEB-BGACZQCLSA-N 474.557 4.188 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(C(F)(F)F)c1 408670084 WODZVFGEIHRWQQ-VUEDXXQZSA-N 486.446 4.036 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 408672818 XFBSVKNLRAKGMX-LBPRGKRZSA-N 483.721 4.085 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCCOc2ccccc2)cc1OC 408703672 WNHBUXJGSGFSIH-UHFFFAOYSA-N 462.546 4.474 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCC2)S(=O)(=O)c2ccccc2)c1 409026955 KRVQJZSKHIXBRS-UHFFFAOYSA-N 477.586 4.065 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)N3CCOCC3)c12 409125047 BTAPHZDLZMRZAH-HAHDFKILSA-N 489.597 4.299 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)c(OC)c1 409170858 XNRNEYNCYRNCNV-RQZCQDPDSA-N 477.336 4.141 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O)Nc1cccc(F)c1 409245872 AEYCEWOUVZMIMX-YBFXNURJSA-N 466.446 4.459 0 40 JIAB Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cc1F 515440727 LSVBZIBUVVWWEG-QHCPKHFHSA-N 487.575 4.124 0 40 JIAB O=C(NC1CCN(C(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)CC1)C1CCCCC1 520098187 PLPRPLBEGQHLFN-UHFFFAOYSA-N 481.597 4.436 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)C3CCCC3)CCO2)ccc1Cl 585284912 KDFCBZMIOZRUDS-VWLOTQADSA-N 463.018 4.218 0 40 JIAB O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)N(CCO)Cc1ccccc1 643575194 GLDUVTLLCFIYQW-UHFFFAOYSA-N 475.589 4.260 0 40 JIAB Nc1cn(Cc2ccc(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)cc2)nc1C(F)(F)F 1136173954 WEEDXHQUMSTOMJ-NRFANRHFSA-N 458.484 4.118 0 40 JIAB CCc1c(C)sc(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)c1C(=O)OC 721281 QYGNDLKBJONYHV-UHFFFAOYSA-N 469.407 4.463 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc2c(c1)OCCO2 800217 ZZNVGMWUGAGCSA-GOSISDBHSA-N 454.470 4.215 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3CC)cc2c1 894995 JCSKMRPAVNXEFA-UHFFFAOYSA-N 494.661 4.020 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3cccc(O)c3)n2C[C@@H]2CCCO2)c(C)c1 923557 HHSKCCYWRZYGQQ-FQEVSTJZSA-N 467.595 4.122 0 40 JIAB O=C(CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1)N1CCOCC1 1096619 SLPSKOJWPWHTRT-UHFFFAOYSA-N 481.574 4.204 0 40 JIAB O=C(CSc1nnc(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)o1)N1CCc2ccccc21 1329019 YZDKKITWZKLUEX-UHFFFAOYSA-N 492.582 4.219 0 40 JIAB COc1cc(OC)cc(-c2cc3nc(-c4ccccc4)cc(N4CCN(c5ncccn5)CC4)n3n2)c1 1341439 BSPXSPBKHLRGHP-UHFFFAOYSA-N 493.571 4.197 0 40 JIAB C/C(NCc1ccccc1Br)=C1/C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O 1407372 QNIVWCZJHHNVGB-LFIBNONCSA-N 482.256 4.115 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)Nc2ccccc21 2686961 VHMVSRQDNDZVMS-NRFANRHFSA-N 492.963 4.452 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(Cl)ccc21 2691068 VUQNBFNNNIMCBE-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2CC(=O)Nc1ccc(C)cc1 2693219 PFCRXIPDTLZBNI-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB CN(c1ccc(OCC(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccc(F)cc1 3254651 BAFMQYCLWGSXKL-UHFFFAOYSA-N 454.523 4.009 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)sc2c1CCC2 3257777 VOSNUKGEBCKGHW-UHFFFAOYSA-N 453.491 4.411 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2ccc(I)cc2)nc2ccccc2c1=O 3271529 MBFDFEBFIMHYCU-UHFFFAOYSA-N 493.370 4.388 0 40 JIAB COc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1S(=O)(=O)N1CCCc2ccccc21 3350101 KCLAFOYALYPGSR-UHFFFAOYSA-N 483.615 4.424 0 40 JIAB aggregator COC(=O)c1ccccc1NC(=O)COC(=O)/C=C/c1c(C)nn(Cc2ccccc2Cl)c1C 3379664 HJYCRGKUMCBFGL-OUKQBFOZSA-N 481.936 4.183 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(SCC(=O)NCc3cc(C)c(O)c(C)c3)nc2s1 3444647 QFKQQSPPMNAJBT-UHFFFAOYSA-N 483.615 4.393 0 40 JIAB O[C@H]1CO[C@H](c2ccccc2)O[C@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 4726378 SRLUQJDMPIXUGC-TWHWDPKVSA-N 476.525 4.059 0 40 JIAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccc(OC)cc3)[C@@H](CC)C2)c1 8295699 CDJACOAKNZTOKY-SFTDATJTSA-N 481.593 4.458 0 40 JIAB biogenic,in-vitro Cc1c([C@H](c2ccc(O)cc2)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 8829983 XAIMEISVUBLUME-QHCPKHFHSA-N 454.482 4.182 0 40 JIAB Cc1nc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCN(c5ccc(F)cc5)CC4)c3)ccc2o1 8862219 FTHPSMCPAPRAAU-UHFFFAOYSA-N 494.548 4.039 0 40 JIAB CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)c1 8897820 HDDHQOZFMZZLDG-UHFFFAOYSA-N 492.601 4.156 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H](Sc1ccccc1)c1ccccc1 8900309 LORQMEAKFNJTIZ-QHCPKHFHSA-N 468.600 4.180 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(-c3ccccc3)o2)c1 9127481 MFDDXLWWKJSFKG-UHFFFAOYSA-N 468.922 4.467 0 40 JIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3C)cc2)n1 9144428 BCSIVDUGXWJDPK-UHFFFAOYSA-N 452.580 4.224 0 40 JIAB COc1ccc([C@H]2C[C@H](c3ccccc3)n3nc(NC(=O)COc4ccccc4)nc3N2)cc1 9158077 PCYZJDJMGNFESO-DHIUTWEWSA-N 455.518 4.451 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@H](C)[C@@H](C)S3)cc1 9232057 ZQVIZKMFPVPLBC-HZPDHXFCSA-N 467.616 4.247 0 40 JIAB O=S(=O)(Nc1cc(Cl)ccc1-n1cncn1)c1cc(Br)ccc1Br 9465638 DMFRUFZGJWUTPH-UHFFFAOYSA-N 492.580 4.247 0 40 JIAB COc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)cn1 9466101 BERCMKSZCYISMR-UHFFFAOYSA-N 475.423 4.387 0 40 JIAB COc1ccc(Cl)cc1-n1c(S[C@H](C)C(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9507398 IBWZSMSTGAREJW-GHMZBOCLSA-N 464.012 4.200 0 40 JIAB COc1ccc(CCN2C[C@@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2=O)cc1OC 9516027 MJABVJHHOIMNOD-IBGZPJMESA-N 465.575 4.165 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)S(=O)(=O)C2=Cc3ccccc3CC2)c1C 9671753 QUEMGPMFDOTPPM-QFIPXVFZSA-N 454.592 4.040 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O)c1c(-c2ccccc2)[nH]c2ccccc12 9782036 MXALTNYQIQZGSA-HHHXNRCGSA-N 451.482 4.247 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)Nc1cccc(Cl)c1 9831377 UUENCEUBCMYNSI-UHFFFAOYSA-N 457.921 4.317 0 40 JIAB Cc1cc(-n2c(C)cc(/C=C/C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2C)no1 9884043 SKTZHWDETIXWGX-QPJJXVBHSA-N 476.533 4.010 0 40 JIAB CC(C)CNC(=O)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccco1 10021601 PLUXGQVHRYWXQE-UHFFFAOYSA-N 469.611 4.458 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1ccc2oc3c(c2c1)CCCC3 10701682 ZPUWTFKUMMCNNC-UHFFFAOYSA-N 463.534 4.136 0 40 JIAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)s1 11726565 YAMHZXHRSBBDQG-LBPRGKRZSA-N 491.689 4.023 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(c2=O)SCC3)cc1OC 12140677 ODYJGUCROJCZSX-UHFFFAOYSA-N 490.006 4.282 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC(C)(C)C)c3ccc(O)cc3)n2)cc1 12477511 ZYSWOXPKAIOLRE-VWLOTQADSA-N 498.587 4.043 0 40 JIAB COc1ccc2c(C)cc3nn(CN4CCC[C@H](c5nnc6n5CCCCC6)C4)c(=S)n3c2c1 12548997 LMSOWQJGOBVRBV-SFHVURJKSA-N 477.638 4.491 0 40 JIAB C[C@@H]1CN(Cc2csc(NC(=O)c3ccc(NC(=O)c4cccs4)cc3)n2)C[C@@H](C)O1 12731566 KTWTXLKVGILMFC-HUUCEWRRSA-N 456.593 4.318 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2cc(-c3ccccc3)no2)CC1 12776080 LLCCJGPMHUNODM-UHFFFAOYSA-N 496.814 4.264 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)cc1C 12786854 MEDUOIBLLYABLU-UHFFFAOYSA-N 491.972 4.206 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccnn1Cc1cccc(Cl)c1Cl 12817454 AFPXFAKGHMIWRQ-UHFFFAOYSA-N 498.296 4.493 0 40 JIAB Cc1cc(C)c(NC(=O)CNC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c(C)c1 12878779 OJFPZELOZRQHLI-QGZVFWFLSA-N 465.497 4.188 0 40 JIAB Cc1ccc(C(=O)OCc2ncc(-c3ccc(F)cc3)o2)cc1S(=O)(=O)N1CCCCC1 12996153 XPWSNQAUFUBQMK-UHFFFAOYSA-N 458.511 4.321 0 40 JIAB COc1ccc2cc([C@H](C)C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)ccc2c1 13108900 IESIYDVCYWJBFZ-KZFLWGQDSA-N 464.587 4.097 0 40 JIAB O=c1[nH]c(CSc2nc3ccccc3c(=O)n2C[C@@H]2CCCO2)nc2cc(C(F)(F)F)ccc12 13134938 JEXZXQQAWCRFEV-AWEZNQCLSA-N 488.491 4.123 0 40 JIAB COc1ccc(S(=O)(=O)NCCCc2ccc(OC(C)C)cc2)cc1C(=O)N1CCC(C)CC1 13646805 UWHIMYWVQOLGPF-UHFFFAOYSA-N 488.650 4.266 0 40 JIAB O=C(CCSc1ccc(Cl)cc1)Nc1ccc(N2CCOCC2)cc1N1CCOCC1 14390957 BBLADOSFGMOANQ-UHFFFAOYSA-N 462.015 4.134 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccccc3)cc2)c1 14396691 BSXFGRLKBXYMBR-UHFFFAOYSA-N 470.547 4.302 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)N[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc12 16063069 HSMJJIHKVMLSKZ-CYBMUJFWSA-N 489.022 4.246 0 40 JIAB COc1ccc(C2=NN(C(=O)CSC3=NCCS3)[C@@H](c3cccc(OC)c3OC)C2)cc1 16953455 GWHWDPHFBVSPIK-LJQANCHMSA-N 471.604 4.226 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 17051398 ZPSRBXMCMCOFLS-NRFANRHFSA-N 492.576 4.144 0 40 JIAB CCN(CC(=O)Nc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(C)c1 19929755 FPFTVBGKDFQCGN-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB COC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C 20116102 QRCBASYXIDGHMW-DWRSBUCASA-N 468.638 4.223 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)n1 20490691 YPKBBPYIWDLYQH-UHFFFAOYSA-N 496.570 4.179 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2Cl)cc1 20494765 KLHXCLBPTSFNOI-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB O=C(/C=C/c1cc(Cl)c2c(c1)OCCO2)Nc1cc2c(cc1Br)OCCO2 20819780 NOPUYSGQIIRZIO-OWOJBTEDSA-N 452.688 4.297 0 40 JIAB COc1ccc(-c2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)n2N)cc1 21332756 WZRVTMQJROKRCU-UHFFFAOYSA-N 455.565 4.101 0 40 JIAB O=C(CSc1nccnc1N1CCN(c2ccccc2)CC1)Nc1ccccc1Br 21657147 OVTNSJCGNMFYTI-UHFFFAOYSA-N 484.423 4.297 0 40 JIAB COc1cc(C(=O)NC2CCCCC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC 22253876 GTTNCOGIZSCKMG-UHFFFAOYSA-N 481.014 4.386 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2CC)cc1 22271357 PJYBXUMQRHMOOJ-DEOSSOPVSA-N 452.576 4.176 0 40 JIAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OCC 22531925 XVNRNENFDDXDOE-UHFFFAOYSA-N 460.596 4.230 0 40 JIAB O=C(c1ccc2ncsc2c1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 22997480 DTBCXWYNIQPOAA-UHFFFAOYSA-N 456.568 4.414 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1 25387653 YPEWKFVTCQMXHG-KRWDZBQOSA-N 464.591 4.084 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccco1 28249857 ZKHBLIFOUONJDK-INADMSBESA-N 460.530 4.214 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)Cn1ncc2ccccc2c1=O 30555868 ZCNXGXMUIARHSN-UHFFFAOYSA-N 452.308 4.078 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)cc2)CC1 32125361 ZJDRNIBGUACTOO-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB C[C@@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)Nc1ccccc1C(F)(F)F 32899340 PVYHLKFDNYLMGU-SNVBAGLBSA-N 491.495 4.243 0 40 JIAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccccc3N3CCc4sccc4C3)cc2C[C@@H]1C 32915907 LXGVZPOVHIKBEZ-INIZCTEOSA-N 467.616 4.409 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(Cl)cc1 33533949 QOEZYPAKJBGBJK-IISPMBILSA-N 493.799 4.368 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1)C(c1ccc(OC)cc1)=N2 35372699 VQVQSXBFCULKPR-UHFFFAOYSA-N 454.571 4.219 0 40 JIAB O=S(=O)(Nc1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1ccc(C(F)(F)F)cc1 35598184 LPHKFCVPLAMTND-UHFFFAOYSA-N 460.441 4.226 0 40 JIAB CN(C)C(=O)COc1ccc(NC(=O)CSc2nnc(-c3ccc4ccccc4c3)o2)cc1 40149112 IHMZLHQMDZVGFG-UHFFFAOYSA-N 462.531 4.088 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H]2CCCc3ccccc32)S(C)(=O)=O)cc1Cl 44849800 XAJOLHRPNCVQFG-HXUWFJFHSA-N 450.988 4.089 0 40 JIAB O=C1[C@@H](Oc2cccc(Cl)c2)[C@H](c2cc(F)ccc2F)N1CCCCN1CCOCC1 48249005 YKZIWTQQCHZRHK-VXKWHMMOSA-N 450.913 4.062 0 40 JIAB O=C1[C@H](c2cccs2)N(Cc2ccccc2)C(=O)N1CN1CCN(Cc2ccsc2)CC1 48332527 ONGBKWHICAXWKU-QFIPXVFZSA-N 466.632 4.090 0 40 JIAB CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 57297053 VOUBWFGCQPSVRN-UHFFFAOYSA-N 467.573 4.418 0 40 JIAB CCCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)n1 57316652 CPTZALZELCBASC-PKNBQFBNSA-N 475.372 4.022 0 40 JIAB Cn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1 100217711 RIGORQOSYOJSSX-SFTDATJTSA-N 490.585 4.049 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)C(=O)c1ccc(Cl)cc1 100396814 ZTDVDZJDXPJTNP-WYIZHRONSA-N 462.933 4.006 0 40 JIAB COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101236476 CKVGSLAKNHETNL-VXNXHJTFSA-N 494.931 4.417 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 113963917 NFLBKOCQTIZSEO-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)c(F)c1 223060191 KOGMSPZWRSXBQU-UHFFFAOYSA-N 486.953 4.322 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC(C)(C)C)cc1 223075927 OJIRABKVPILUAF-GOSISDBHSA-N 473.573 4.141 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 223301916 GWLCEHFUEJHUSO-HSZRJFAPSA-N 456.583 4.113 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223519186 NXRKVOWXTZBOIF-DNQXCXABSA-N 469.570 4.227 0 40 JIAB C[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223531845 XDAXVFWDQFYNLL-HNNXBMFYSA-N 481.401 4.496 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(F)cc2)c2cc(Cl)ccc2C)cc1 223603629 RWPPTQUAEOTXLT-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1 223671113 ZVKBYVYECSSQFA-UHFFFAOYSA-N 466.603 4.375 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCCOc1ccc(Cl)cc1 223783139 WOBIAMCMXHQIBH-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 223802592 YBELTEKHAFLINP-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224016542 AXTGIRYBRZZNND-IBGZPJMESA-N 470.635 4.413 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1cccc(Cl)c1 224066859 WCIBKMKHFUIRPT-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)c(C)c1 224704580 PWRPHVFTBGGFEQ-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccc(F)cc2F)S(C)(=O)=O)cc1 224812842 ZJMZUEVURJDULB-UHFFFAOYSA-N 468.566 4.004 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225363299 IRDFZMNAJRERDC-OALUTQOASA-N 473.573 4.141 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc2ccccc12 225462658 YZKAMAMLDMMXKM-INIZCTEOSA-N 455.352 4.144 0 40 JIAB CCSc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225647931 WNOGLVQDQWAYMY-UHFFFAOYSA-N 454.986 4.357 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2C)c1C 225684835 VVBTVHHRSSMAIY-FTJBHMTQSA-N 491.661 4.456 0 40 JIAB Cc1ccc2cc(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)c(O)nc2c1 253500353 FZMAMIUIEWECLN-IRLDBZIGSA-N 452.603 4.369 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCC[C@H]3C)n2)cc1 260710251 FVCFPRYOWYDTTI-GOSISDBHSA-N 454.644 4.341 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1C 260743404 PMGNYRYTKSEMRN-HKUYNNGSSA-N 465.015 4.325 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(C)cc2)cc1 260841117 JJNKOZUOZTZOJT-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408646177 VSQFQWVOPPQESO-SJQPQTGYSA-N 486.568 4.051 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 408658045 KRGPQMTZKYBBEL-GOSISDBHSA-N 486.952 4.140 0 40 JIAB Cc1ccccc1CSCCNC(=O)CCCN(c1ccc(Cl)cc1)S(C)(=O)=O 408695949 WHRDAXMDOQLEDD-UHFFFAOYSA-N 455.045 4.244 0 40 JIAB COc1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 408702948 KTTKIZFHTHKCLN-UHFFFAOYSA-N 461.367 4.196 0 40 JIAB O=C(CCCN1c2cccc3cccc(c23)S1(=O)=O)N1CCN(c2cccc(Cl)c2)CC1 408704749 SFPSNEZQDTUDKJ-UHFFFAOYSA-N 469.994 4.131 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2s1)Nc1nccs1 408983542 LFAWCKDKGKZHAL-STQMWFEESA-N 458.590 4.163 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 408998871 PBAAUEPZTBMDCS-OYDLWJJNSA-N 466.578 4.500 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC(C)C 409204790 KHSLTDSJOUAZEF-JJFYIABZSA-N 498.557 4.176 0 40 JIAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409351705 YKCXRFFOXNMJSD-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB O=C(c1cc(F)cc(F)c1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575623 TUUFEKFIHGLPBT-UHFFFAOYSA-N 458.549 4.244 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccc(OC)cc1 876563 BTWAEOSFGYCUFY-UHFFFAOYSA-N 489.557 4.245 0 40 JIAB CCOC(=O)c1cccc(NC(=O)Cn2c(C)c(Br)c(=O)c3cccc(C)c32)c1 1241387 XKVMWCQUKKHENF-UHFFFAOYSA-N 457.324 4.196 0 40 JIAB Cc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 1773411 UNPVKNFBXIRELF-UHFFFAOYSA-N 454.552 4.000 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccc(F)cc4)CC(=O)N32)c1 2103134 DFYSEPMXUCYDJQ-LSYYVWMOSA-N 483.543 4.243 0 40 JIAB biogenic CCOc1cc2nc(-c3ccc(OC)c(OC)c3)nc(N3CCC4(CC3)OCCO4)c2cc1OC 2211634 HJYNYDKWAJCSFF-UHFFFAOYSA-N 481.549 4.065 0 40 JIAB COc1ccccc1CNC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 2291586 GRRVLMIRFHPACN-UHFFFAOYSA-N 451.530 4.348 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1 2419749 PCUWMGZJRSWGRU-JXFKEZNVSA-N 498.329 4.066 0 40 JIAB COc1ccc(OC)c(-n2c(-c3ccc(C)cc3)nn(CN(C)C3CCN(C)CC3)c2=S)c1 2629262 BGWOWFCOYHIMGO-UHFFFAOYSA-N 467.639 4.379 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 3348357 PPLOJSLIHWIWSP-UHFFFAOYSA-N 460.511 4.299 0 40 JIAB CCCCc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(OC)cc2)cc1 3353734 CXRVUSDVPCUUAU-UHFFFAOYSA-N 456.564 4.460 0 40 JIAB O=C(CNC(=O)c1ccc(Br)o1)OCC(=O)N1c2ccccc2Sc2ccccc21 3355516 QSMQQWCMVQMTPH-UHFFFAOYSA-N 487.331 4.145 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCc2c(C)nn(CC(=O)Nc3ccc(C)c(C)c3)c2C)cc1C 3440332 YYETYXBOMFVGHY-UHFFFAOYSA-N 490.604 4.487 0 40 JIAB CC[C@@H](C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN[C@H](C)CC)ccc3o2)cc1 4326985 QUJPHEWRQFVCKY-IAGOWNOFSA-N 451.571 4.148 0 40 JIAB CCc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc1 6134825 OKKCQLPIOIHQMI-UHFFFAOYSA-N 452.624 4.250 0 40 JIAB Cc1ccc(S(=O)(=O)N(C[C@@H](O)Cn2nc(C)cc2C)c2cc(Cl)ccc2Cl)cc1 6189170 QODIONNDVVUBNH-SFHVURJKSA-N 468.406 4.372 0 40 JIAB Cc1cccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 6547668 IKXVMYYJOONFSX-SANMLTNESA-N 489.576 4.238 0 40 JIAB O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1 8716820 AWTJSFHNBXXRCH-UHFFFAOYSA-N 458.905 4.476 0 40 JIAB CCCCN1C(=O)CC[C@H](C(=O)Nc2cccc(C(=O)NC3CC3)c2)[C@H]1c1ccccc1OC 8744993 BJIFSCKYAUFLCI-WIOPSUGQSA-N 463.578 4.306 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N(C)c3cccc(OC)n3)[C@@H]2c2ccccc2OC)cc1 8780536 CNMACWVMEDCZRP-LVXARBLLSA-N 475.545 4.255 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1c(Cl)cccc1Cl 8881767 MJFMTFPTDSCETF-KRWDZBQOSA-N 493.796 4.132 0 40 JIAB COc1cc2nc(N3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)sc(=N)c2cc1OC 8888042 MSTVLNAQKHZDSP-UHFFFAOYSA-N 485.919 4.187 0 40 JIAB O=C(COC(=O)c1cc2cc(Br)cc(Br)c2oc1=O)c1ccccc1 8911496 CITMLWBBDFAISC-UHFFFAOYSA-N 466.081 4.358 0 40 JIAB COc1ccc([C@@H](CNC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N(C)C)cc1 8941358 SSZAHBXCPFCJKR-HXUWFJFHSA-N 484.950 4.398 0 40 JIAB O=C([C@@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1)N1CCOCC1 8944327 DTEHIEQOARSXCM-FQEVSTJZSA-N 463.584 4.139 0 40 JIAB Cn1c(=O)c2c(-c3cccc(Br)c3)n(-c3cnc4ccccc4c3)cc2n(C)c1=O 8993156 UDTFHLPFQYGNMX-UHFFFAOYSA-N 461.319 4.006 0 40 JIAB CC[C@H](C)n1c(SCc2ccccc2F)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 9125967 QEQUANVXBRMKFP-KRWDZBQOSA-N 490.626 4.368 0 40 JIAB CCc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccccc2)Cc2ccco2)cc1 9250626 ZXKXBVZIHSFJPR-UHFFFAOYSA-N 490.585 4.495 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1[C@@H](C)NC(=O)c1ccccc1 9262615 WSCHCAZKKJSGGX-CQSZACIVSA-N 488.411 4.282 0 40 JIAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 9290833 NIJNWMPMISAKSC-HHHXNRCGSA-N 450.542 4.062 0 40 JIAB CCOC(=O)[C@H](CC)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccccc1C 9382868 BKSIHOZLGUQLIW-SFHVURJKSA-N 468.604 4.434 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1Cl 9525757 RNTCPQUGRHFSIQ-UHFFFAOYSA-N 474.941 4.362 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9556603 UGJSOTSMONUCHZ-IBGZPJMESA-N 476.510 4.493 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3 9633529 ZSKCAMUJPKGJOV-UHFFFAOYSA-N 469.544 4.084 0 40 JIAB O=C(CN1C(=O)c2ccccc2[C@@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1 9668901 BSPIPGJYRVZMRE-HHHXNRCGSA-N 468.532 4.201 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 9672383 XXENSZMQVNSGRB-QHCPKHFHSA-N 483.590 4.046 0 40 JIAB CCn1c(S[C@H](C)C(=O)NC(c2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9721590 WOHPDYCCDHROAN-QGZVFWFLSA-N 494.642 4.090 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4cc(C)ccc4n3)nnc2[C@@H](C)N2CCCCC2)cc1 9883850 DPRLRODUAXLCET-LJQANCHMSA-N 490.633 4.431 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3cc(Br)ccc32)cc1C 9938734 JCTORVDUJNTTQM-UHFFFAOYSA-N 478.346 4.170 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c(C)c1 10104968 DRCWEUAAYFRNEG-UHFFFAOYSA-N 465.557 4.257 0 40 JIAB CC(C)[C@@H](NC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)c1ccc(F)cc1 10858167 AEYNMKDRUYZISV-LJQANCHMSA-N 464.467 4.012 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)o2)c(C)c1 11025884 OFCBNLYTTFIPAL-UHFFFAOYSA-N 462.531 4.431 0 40 JIAB COc1cc(C(=O)Nc2cc(-c3cccs3)nn2-c2nc(O)cc(C(C)C)n2)cc(OC)c1OC 11855567 QEPODPFINGRUCN-UHFFFAOYSA-N 495.561 4.498 0 40 JIAB CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Br)o2)n1 11855647 VDYZAHZUCSPOHI-UHFFFAOYSA-N 474.340 4.415 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)CC2)c(OC)c1 11918377 PQLHYENLYDGTDR-UHFFFAOYSA-N 482.552 4.020 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NCCC(C)C)c3cccs3)n2)o1 12480084 FMTUIKCYIFUTSC-HSZRJFAPSA-N 492.605 4.240 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)CSc2nccn2-c2cccc(Cl)c2)CC1 12547991 PPITZJJYWYMTHZ-UHFFFAOYSA-N 498.992 4.224 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@@H](C(C)C)N3CCOCC3)c3ccccc3n2)cc1OC 12727999 WKSLMJVWMUWWAM-DEOSSOPVSA-N 463.578 4.006 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)nc2cc(Cl)ccc2c1=O 12743778 PHMVHMWULMVUGP-UHFFFAOYSA-N 498.008 4.230 0 40 JIAB O=C(COc1cc(Cl)ccc1Cl)Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2 12798643 DWJYFWREUPBLSB-UHFFFAOYSA-N 469.390 4.424 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)C[C@@H]2Oc3ccccc3NC2=O)cs1 12823747 SPLFQDZEHLHJKN-SFHVURJKSA-N 489.347 4.414 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4nnc(C5CCCCC5)s4)CC3=O)c2c1 12863085 WHHAGZADGHZWHZ-SFHVURJKSA-N 451.596 4.405 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(C(=O)c1csnn1)c1ccc(F)c(Cl)c1 12870617 ZMUNEBBFLJXQQP-IBGZPJMESA-N 459.934 4.173 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)cc12 12995766 QICWNBSXMHJHNU-UHFFFAOYSA-N 499.033 4.001 0 40 JIAB CCCn1c(CCC(=O)Nc2cc(C)ccc2OC)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13063232 LOEFLXDTSKPOMH-UHFFFAOYSA-N 484.622 4.119 0 40 JIAB CCOc1ccccc1CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1 13612198 PLQXHXMCTPHZMF-AREMUKBSSA-N 494.613 4.099 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c(C)c1 13670807 ZBDMBSSIBZYCTD-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1 13680768 DXJKYBVOFKHWEX-NRFANRHFSA-N 476.476 4.442 0 40 JIAB CCCCN1C(=O)C[C@@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@H]1c1cccc(OC)c1OC 13723582 OYHFNGWLMRUUEI-WZONZLPQSA-N 486.565 4.058 0 40 JIAB COc1cccc(-n2c(S[C@H](C(=O)N3CCOCC3)c3ccccc3)nc3ccccc3c2=O)c1 14142238 SXFOPQWCVNTOMA-DEOSSOPVSA-N 487.581 4.087 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1ccc(F)cc1 14823870 XIPQFYRXNRMJSG-UHFFFAOYSA-N 474.485 4.030 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 15950056 BDQLWRABGIIGGX-UHFFFAOYSA-N 476.023 4.473 0 40 JIAB CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 16042564 BAMVGNCNVWRTFG-HXUWFJFHSA-N 455.532 4.363 0 40 JIAB biogenic NC(=O)c1c(NC(=O)CSc2ccc(F)cc2)sc2c1CCN(Cc1ccccc1)C2 16048049 DCCAVEAEIALRRF-UHFFFAOYSA-N 455.580 4.275 0 40 JIAB CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12 16751229 XLHNFQKAVMCSLN-NDEPHWFRSA-N 450.494 4.449 0 40 JIAB COc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(C)cc3)C2)nc2ccccc21 16903049 CQIRJEFNESPONS-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB COc1cc(C(=O)NCc2c(-c3ccc(Cl)cc3)nc3n2CCS3)cc(OC)c1OC 16943419 VIFFYRARUYPQDQ-UHFFFAOYSA-N 459.955 4.265 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccccc2)cc1OCC 17315496 QSIDCHGDFYGDCJ-UHFFFAOYSA-N 483.532 4.359 0 40 JIAB CC(=O)C1=NN(c2c(Cl)cccc2Cl)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@H]12 17780974 SUIUJKYJRQBLAQ-CRAIPNDOSA-N 450.709 4.278 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2OC)c2ccc(Cl)cc2)cc1 20108936 QEDADFNBJFJTLR-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB COc1ccc(CNC(=O)Cn2cc(-c3nc(-c4ccccc4C)no3)c(=O)c3ccc(C)nc32)cc1 21655006 FFTOCMUOSHKIDK-UHFFFAOYSA-N 495.539 4.055 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 22525458 VGNDLVTWCFDTKJ-VWLOTQADSA-N 458.543 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(C(=O)c4ccc(F)cc4)cc3)CC2)cc1 22921103 APDFHBNUURFJSY-UHFFFAOYSA-N 481.545 4.371 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)cc1C(=O)N1CCOCC1 26117810 WJEYYQXYYGSGQO-UHFFFAOYSA-N 468.600 4.349 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 29481034 JFTPTXCDLFSARZ-ZJRYQZHFSA-N 466.559 4.144 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1cc(Br)c(O)c(Br)c1 32116688 WIWFZQFEJIAJCH-UHFFFAOYSA-N 460.147 4.053 0 40 JIAB CCCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(SCc3ccc(F)cc3)nnc12 32986170 BLSXGNFXQLQGMR-UHFFFAOYSA-N 467.570 4.271 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1C 35176493 MYOSHPIULLYPGS-LLVKDONJSA-N 482.368 4.483 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccc(F)cc2)N(C(=O)[C@H]2CSC(=O)C2)c2ccccc2)o1 35311350 AQMNPFLKJDVPIS-WZONZLPQSA-N 466.534 4.398 0 40 JIAB CCN(CC)CCNCc1cc(Br)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 36611738 JMUJDDYPTWUGME-UHFFFAOYSA-N 478.431 4.215 0 40 JIAB CSc1ccccc1CN1CCC(CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 43942600 PMWYXWARGICXHB-UHFFFAOYSA-N 481.540 4.274 0 40 JIAB CCCCn1c(SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)nc2ccsc2c1=O 57426422 ROUIOOJTAXZGJW-UHFFFAOYSA-N 463.581 4.015 0 40 JIAB CCN(C(=O)Cn1c(=O)n(-c2ccc(F)c(C)c2)c(=O)c2sccc21)c1cccc(C)c1 57494295 JYPLKXVLZSEPDC-UHFFFAOYSA-N 451.523 4.023 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(C)(C)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 58392750 PGOQKRSGGUXBSO-SELNLUPBSA-N 480.678 4.443 0 40 JIAB Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)c(Cl)c1 67323316 CDOSKRJCFSSUDN-UHFFFAOYSA-N 451.836 4.458 0 40 JIAB CCOc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)c1 67673535 YQGJXWBJXOCWFO-UHFFFAOYSA-N 487.940 4.103 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(OCc3ccccc3F)cc1)CC(=O)N2 72402768 GWSDRLCOEWOQJD-SFHVURJKSA-N 469.480 4.039 0 40 JIAB COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4ccc(C(F)(F)F)cc4)C[C@H]3F)nc2c1 96112381 LVIJDVFEZBLVDQ-APWZRJJASA-N 451.420 4.107 0 40 JIAB biogenic,in-vitro COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c3c(c2)OCO3)c1 96113977 GUWDSXWCQTUUBL-SQJMNOBHSA-N 487.464 4.071 0 40 JIAB biogenic CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3[C@H]3ON=C(c4ccc(Cl)cc4Cl)[C@H]23)cc1 100204632 WAIRFQFSKLYDKH-YMLZRJAISA-N 469.324 4.371 0 40 JIAB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 100500728 UXVPESOBSBQCFP-PLBXOQJTSA-N 492.531 4.102 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1 101283663 JTQLDNBLLDAEDY-WXNNJLFXSA-N 459.930 4.038 0 40 JIAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 105861547 ZJYAQTGPYDLFFW-HXUWFJFHSA-N 473.552 4.291 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 139036094 VTIVUQRFHPEVCC-HIFRSBDPSA-N 479.758 4.194 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1Cl 222575553 AMQNWNQWCVKXCU-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)NCc1cccc2ccccc12 222827485 UAHBSPSUIXFJNR-UHFFFAOYSA-N 472.994 4.409 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NCCc2ccccc2)cc1 222960123 MQLWNIIQUPAUMJ-NRFANRHFSA-N 490.600 4.031 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2cc(Br)ccc2OC)sc2c1CCCC2 223084318 AWWFEHCGWHZRSD-UHFFFAOYSA-N 474.398 4.376 0 40 JIAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1C 223197679 KZLBHGKZTACNEJ-CLJLJLNGSA-N 475.662 4.184 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 223563178 KFZVBQLKMOYXJT-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C 223776688 GZCVVJBLQXMLGJ-SANMLTNESA-N 474.601 4.467 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C 224774506 OIVXWSRPWLKISD-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1 224809032 NLLUIKHFGGAYAC-UHFFFAOYSA-N 470.994 4.173 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 225545394 YFROOYBNQVWFTP-RUZDIDTESA-N 472.585 4.085 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccccc2)cc1 225807569 IGTUWBUUALXTGE-UHFFFAOYSA-N 464.572 4.348 0 40 JIAB COc1ccc(N(C)C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 225844300 JNUZYHHAIPNCPR-UHFFFAOYSA-N 456.951 4.377 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)N=C(C)N3CCC)cc1 225866956 RGYOLUJTUXAPBJ-UHFFFAOYSA-N 457.552 4.233 0 40 JIAB O=C1[C@@H]2[C@H](C(=O)N1c1ccc(F)cc1)[C@H]1C[C@@H]2[C@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccccc1 239328917 JVFCVUDVYQULRM-LXKXAPTBSA-N 478.570 4.253 0 40 JIAB O=C(COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 256028086 RYLGCICCHZFQJI-DEOSSOPVSA-N 482.492 4.132 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2ncccn2)CC[C@@H]1Oc1ccc(Cl)cc1 257225530 FGPXXTPTSVWUJZ-REWPJTCUSA-N 478.980 4.088 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NCC3CCN(C)CC3)CCOCC2)c1 257249480 JIOUJSMADWGDAT-UHFFFAOYSA-N 454.586 4.299 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3cc(F)cc(F)c3)CC[C@@H]2O)c1 257274199 NJYRONPDYNFFQO-DKLXNKCPSA-N 490.547 4.197 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 260790591 DOYNEWHGRDRIFJ-YCRPNKLZSA-N 454.539 4.032 0 40 JIAB O=C(Nc1cccnc1)c1ccc2c(c1)[C@H](C1CCN(C(=O)c3cccc(F)c3)CC1)C(=O)N2 306141872 WIUGZCJOMXACFB-QHCPKHFHSA-N 458.493 4.061 0 40 JIAB Cc1ccc(Sc2ccc(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cc2)cc1 408535321 VWZFENDMIBXFLJ-ZHZULCJRSA-N 454.573 4.041 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408650367 MLHCTGHMEBHZPQ-QRQLOZEOSA-N 452.938 4.452 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCCCCN1C(=O)c2ccccc2C1=O 408653804 FXASRVGZMCWCCE-UHFFFAOYSA-N 487.350 4.096 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1)Nc1ccc(Cl)c(Cl)c1 408657641 HFONPESVWSHFFN-GETUCHRZSA-N 485.323 4.100 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408657701 IXERABSMNRMJPD-OIBXWCBGSA-N 474.557 4.196 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408666193 OZBAALACCPLXCP-QDSKXPNFSA-N 486.568 4.362 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408669329 VXRCPAPXRXQIII-BKOMJCAWSA-N 485.323 4.100 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c1C 408673681 XNAUGUYDUQQVGT-SFHVURJKSA-N 454.482 4.063 0 40 JIAB O=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)Nc2cccc(Br)c2)c1 408721225 FINJOBKQOMKMOX-UHFFFAOYSA-N 457.305 4.051 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)c1 408909286 HASNJJMAWZQPOR-WUXMJOGZSA-N 450.516 4.485 0 40 JIAB COc1ccccc1N1CCN(Cc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)CC1 408920425 HGZFQWKSQCKEQB-UHFFFAOYSA-N 488.607 4.119 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1 408971312 FXHWMWKGPCYKPX-UHFFFAOYSA-N 464.368 4.334 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=c3/sc4nc5cc(Br)cnc5n4c3=O)o2)cc1 408979187 PRKDMYTUKFBODH-VCHYOVAHSA-N 496.342 4.051 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)c1 409060491 WIOHNQABLHMRIO-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409181374 BVBUOKICEVMYJE-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB O=C(O[C@@H]1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 409296281 SRAUMVUNJKYADB-BGYRXZFFSA-N 484.291 4.318 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C1=O 409347519 PZRFDMYRLDDEKY-YVLHZVERSA-N 462.911 4.041 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3O)n2CC)sc(C)c1C 409412700 YVJVWNSUHDIHMS-UHFFFAOYSA-N 460.581 4.256 0 40 JIAB O=C(O)c1cnc([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)nc1CCc1ccc(F)cc1 585266040 NWPFKAPSHDPFGU-JOCHJYFZSA-N 487.528 4.154 0 40 JIAB Cc1ccccc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643562358 QPAAHLDMPSZLGP-GGAORHGYSA-N 456.608 4.242 0 40 JIAB CN(CC(=O)N1Cc2ccccc2[C@@H](c2ccccc2)C1)[C@@H]1CCCN(c2ccccc2)C1=O 1615055077 GSTSDJNPJXTWCO-KAYWLYCHSA-N 453.586 4.288 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 878524 QAZXFKWKJWKVSO-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)cc2c1 923057 WFZXCQOAEOJLEB-UHFFFAOYSA-N 476.554 4.210 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccccc2)cc1 2060847 ZGODOGZXNUIUSY-UHFFFAOYSA-N 454.617 4.316 0 40 JIAB COc1cc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc(OC)c1OC 2372387 WABGNHIQSYMNBX-NDENLUEZSA-N 495.944 4.305 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(OC)cc3)c(=O)c3cc(C)ccc32)cc1 2693229 OKAVDTIHRBIGTG-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB Cc1ccc(Cn2nc(C)c(-n3c(S)nnc3[C@@H](C)Cn3cc(Br)cn3)c2C)cc1 2732910 FVRQJNCLNLQVQJ-AWEZNQCLSA-N 486.443 4.489 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCc3nc4ccccn4c3Br)nc2c1 3305770 JZDKCJPMCWPNEH-UHFFFAOYSA-N 452.355 4.324 0 40 JIAB O=C(NCc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 3410509 RFKYCSVKMDSVRJ-QHCPKHFHSA-N 467.978 4.027 0 40 JIAB COc1ccc(-c2nc(CC(=O)OCC(=O)c3cc(C)n(-c4cc(C)on4)c3C)cs2)cc1OC 3443955 VPBZKXDODHURGX-UHFFFAOYSA-N 495.557 4.500 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 3449301 UNJZWQIMGMOHSN-UHFFFAOYSA-N 479.370 4.372 0 40 JIAB C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NS(=O)(=O)Cc4ccccc4)nc3[C@@H](C)[C@H]21 3839981 UPWKQRJEZRHLJA-PRKTUJHUSA-N 460.621 4.339 0 40 JIAB biogenic,in-vitro CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 5461493 FDLTZZCJHNWUFH-UIOOFZCWSA-N 488.584 4.408 0 40 JIAB O=C(Nc1ccccc1C(=O)O)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 6064928 VGYMXXSTOKFWQQ-UHFFFAOYSA-N 475.320 4.200 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1 8686369 PXVDBMGPPPQNQV-UHFFFAOYSA-N 466.588 4.007 0 40 JIAB COc1ccc(C(=O)Nc2ccc(F)c(F)c2F)cc1S(=O)(=O)N(C)Cc1ccccc1 8705847 KCVHJMOOPYDFJZ-UHFFFAOYSA-N 464.465 4.186 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)c(C)n1[C@H](C)c1ccccc1 8850531 XLIPULORGQUCOO-CRYYWNKWSA-N 473.529 4.093 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccc3ccccc3c2)cc1OC 8852844 MHXKVEPUHSATCU-UHFFFAOYSA-N 450.354 4.440 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@H](c1cccs1)OCC3 8992576 HXNLMFRKJZYOFJ-IBGZPJMESA-N 462.358 4.194 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OCC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C(=O)OC)ccc12 9033992 GFLUJKDUGQQBPE-QHCPKHFHSA-N 488.540 4.041 0 40 JIAB biogenic Cc1cccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)c1 9210847 IKBFSFHOWHDSGA-OAHLLOKOSA-N 484.387 4.348 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1ccc(OCC)cc1)S2 9239060 BLMPRRMJPPIUTD-NHCUHLMSSA-N 453.568 4.036 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 9252813 MARAWKROQZQZEL-SHQCIBLASA-N 473.960 4.329 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)c(F)c1F 9314330 OCQNWLVTZCTNHC-UHFFFAOYSA-N 460.783 4.035 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 9339690 QOEZYPAKJBGBJK-OJEAVSNDSA-N 493.799 4.368 0 40 JIAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccc(OC(F)F)cc3)C[C@@H]21 9360651 HMJGULWPUJNGNC-FQEVSTJZSA-N 457.477 4.179 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2cccc(Cl)c2Cl)NC(=O)N[C@H]1c1cccs1 9377014 UYMDLUROKXMCAQ-INIZCTEOSA-N 455.319 4.083 0 40 JIAB COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)C3(c4ccc(Cl)cc4)CCCC3)cc12 9428221 TUCJQASDNXXYSD-UHFFFAOYSA-N 454.954 4.369 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@@H]3c1cccc(OC(C)C)c1 9429939 HYJNIIMGOUGZLC-HXUWFJFHSA-N 463.515 4.499 0 40 JIAB O=C(CNC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O)Nc1ccccc1Br 9481437 OHQLCMPZHXDNRA-OAQYLSRUSA-N 479.330 4.272 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3C[C@@H](C)O[C@H](C)C3)nnc2-c2c[nH]c3ccccc23)c1 9491472 AQTCZYSZXUVVIL-QZTJIDSGSA-N 461.591 4.452 0 40 JIAB COc1ccc(-c2noc(CSc3nnc(-c4ccc(OC)c(OC)c4)o3)n2)cc1OC 9499241 CACPKYCNABEMPS-UHFFFAOYSA-N 456.480 4.113 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)c3c(C)[nH]c4ccccc34)C2=O)cc1 9512634 VXADJWNVYKTRAI-UHFFFAOYSA-N 483.524 4.172 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1S(=O)(=O)N1CCCCC1 9539497 RRPJNELQGHZNLE-UHFFFAOYSA-N 463.408 4.277 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@H](c1ccccc1F)OCC3 9547859 ZFXKPEFKSLHWBA-NRFANRHFSA-N 474.319 4.271 0 40 JIAB CCOc1ccc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)cc1S(=O)(=O)N1CCCC1 9577612 QSUYUWHIZOYESX-UHFFFAOYSA-N 496.633 4.244 0 40 JIAB CC(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 9631676 FPAXTHDBDPDKFE-UHFFFAOYSA-N 498.004 4.306 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)c3ccc(Br)s3)n2C)cc1 9641636 OPFIAXKSPFXYDH-UHFFFAOYSA-N 454.371 4.202 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)cc1 9714983 GEKBZPUGYJCXSJ-UHFFFAOYSA-N 485.587 4.360 0 40 JIAB COc1cccc(Nc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)c1 9829920 OASODFTZPHQQDS-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCCc1ccccc1)c1sccc12 9971165 IQOUUEDGWNMQAT-UHFFFAOYSA-N 469.979 4.480 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cc1OCC 10322199 GAHAMZFKJVEBQM-UHFFFAOYSA-N 458.518 4.167 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=S)N[C@@H]1c1cc(OC)c2c(c1)OCO2 10359388 XKCRJLCVJAKXBX-GOSISDBHSA-N 464.902 4.099 0 40 JIAB COCCCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 11055319 CIUCUMOTMRHTQJ-UHFFFAOYSA-N 494.919 4.033 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1 11913936 HQKGIMIDMYHZRF-LJQANCHMSA-N 459.951 4.438 0 40 JIAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1cccc(OCCOc2ccccc2)c1 12138020 WDTKNEMTSDZLMK-HSZRJFAPSA-N 460.530 4.306 0 40 JIAB C[C@H](OC(=O)C[C@H]1Sc2ccccc2NC1=O)C(=O)Nc1nc(-c2ccccc2)cs1 12425149 FWGOVFDDQBCDRX-SCLBCKFNSA-N 453.545 4.183 0 40 JIAB O=C(Nc1ccccc1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(F)c(Cl)c1 12437609 NCOSGUQRXZKZJL-ROMGYVFFSA-N 471.897 4.272 0 40 JIAB CCN(C(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)c1ccccc1 12508309 AFMLUOLJRXYNAA-VWLOTQADSA-N 487.531 4.244 0 40 JIAB Cc1cccc(N2CCN(C(=O)CCC(=O)c3ccc(I)cc3)CC2)c1C 12551739 MRCPIDMDLHRYSY-UHFFFAOYSA-N 476.358 4.220 0 40 JIAB O=C(NCCc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 12557177 RPAXFRSLJLVKND-UHFFFAOYSA-N 465.394 4.284 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccccc2OCc2cn3ccccc3n2)c1 12627798 WRNBYYOBGLABJK-UHFFFAOYSA-N 478.574 4.196 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1ccco1)Cc1cccs1 12789007 PCULSVAVUTUYIS-QGZVFWFLSA-N 462.568 4.110 0 40 JIAB Cc1c(NC(=O)CCn2c(=O)oc3ccccc32)cccc1C(=O)N1CCc2sccc2C1 12853523 MGTWYUHZCDWVSD-UHFFFAOYSA-N 461.543 4.192 0 40 JIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 13128740 RLIUGSFWVKVLES-HSZRJFAPSA-N 453.498 4.040 0 40 JIAB Cc1nnc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1C1CCCCC1 13128820 NODKINZJUVPNOH-MRXNPFEDSA-N 454.600 4.009 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504956 NUPNTOQAQBEZCJ-HHHXNRCGSA-N 486.595 4.398 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccc(Cl)cc1)N(c1ccc(F)cc1)S(C)(=O)=O 13715358 JSYQDYWSLWFWMQ-IBGZPJMESA-N 459.008 4.073 0 40 JIAB CCOc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@H]1c1nc2ccccc2s1 14135534 TVKIIELFOLJSHS-KRWDZBQOSA-N 466.592 4.127 0 40 JIAB CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 14271215 OPGCHZXDAKUYIF-UHFFFAOYSA-N 467.332 4.013 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)N1CCN(Cc2ccccc2)CC1 15345167 MPMNOXZYQLUULK-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB CCN(CC(=O)N[C@H](C)c1ccc2c(c1)CCCC2)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 15451350 AOVWPNHJALEBBE-MRXNPFEDSA-N 452.986 4.155 0 40 JIAB CCOC(=O)c1sc2nc(CSc3nnc(Nc4ccccc4)s3)[nH]c(=O)c2c1C 16680387 DQCTXWPDIJOSAT-UHFFFAOYSA-N 459.578 4.357 0 40 JIAB CCOC(=O)c1sc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c(C(=O)OCC)c1C 16683006 IXUGRWPGACSKDO-UHFFFAOYSA-N 468.984 4.119 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C)cc1Cl 16840906 YHRDWCUMVOWLCY-UHFFFAOYSA-N 454.939 4.321 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 20020429 WCYACBJAKDORKJ-INIZCTEOSA-N 474.966 4.406 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20111256 DONBYDBCKBBUON-GOSISDBHSA-N 486.565 4.224 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(NS(C)(=O)=O)c(Cl)c2)sc2c1CCCC2 20452445 HWXXLUVECJWXJS-UHFFFAOYSA-N 456.973 4.081 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 20457570 GXARGJGSBTVCQO-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB CCCn1c(CSc2nnc3sc4ccccc4n23)nc2cc(S(=O)(=O)N(C)C)ccc21 21258006 FWIGZWMLCPXANR-UHFFFAOYSA-N 486.648 4.246 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(C(=O)OCc3cc(=O)n4cc(C)sc4n3)cc2)cc1 21633361 VTSAGGLKRIQTPC-UHFFFAOYSA-N 463.515 4.072 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3c[nH]c4ccccc34)c2=O)=N1 22750148 LTGYWTDMZBAOSO-YOKWNPFVSA-N 492.000 4.322 0 40 JIAB COC(=O)C1=C(C)N[C@@H]2S/C(=C\c3cccc(O)c3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22756318 IFYLWMLOHGCQSC-HELSUMOASA-N 496.585 4.179 0 40 JIAB COC(=O)c1ccc(NC(=O)[C@H]2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1 23142783 BWAGJAOFSIXZHC-SFHVURJKSA-N 450.926 4.439 0 40 JIAB CC(=O)Nc1ccc(CC(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)cc1 24928614 MPHOZDDCWAQQIU-UHFFFAOYSA-N 457.939 4.280 0 40 JIAB Cc1c(C(=O)Nc2ccccc2C(=O)N2CCN(C)CC2)sc2nc(C(F)(F)F)ccc12 32432612 CUCRPMLRICXZGR-UHFFFAOYSA-N 462.497 4.263 0 40 JIAB CC(C)(C)c1ccc(CN(C[C@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 32593446 BCMYMRLPZJCJOQ-YADHBBJMSA-N 466.043 4.067 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1ccc(F)cc1)N2c1ccc(Br)cc1F 32639908 LIBGYNWTQQKIKG-DOTOQJQBSA-N 473.364 4.002 0 40 JIAB COCCN(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)Nc1ccc(OC)cc1 33689364 RYYYVTIYPKXXEO-UHFFFAOYSA-N 488.537 4.283 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 33937163 OOLQURQGDKIDKL-OFNKIYASSA-N 478.622 4.217 0 40 JIAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)COc3ccc(Cl)cc3)cc(=O)n2o1 41077230 KWDBZEWOMROWGP-UHFFFAOYSA-N 474.300 4.499 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(OC)cc1 44846439 RZIINCPNLSMZHI-QFIPXVFZSA-N 465.015 4.158 0 40 JIAB Cc1[nH]nc(S(=O)(=O)Nc2ccc(Cl)cc2)c1C(=O)Nc1cccc(OC(F)(F)F)c1 49003379 AFAMLWHMPWFSST-UHFFFAOYSA-N 474.848 4.323 0 40 JIAB Cc1ccccc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 54201006 ZATHDUMDKBVMCF-NRFANRHFSA-N 473.392 4.286 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c(C)c1 57491476 ATMUEQVCNQTYHE-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB COC(=O)c1cc(Cn2c(-c3cc(C(=O)OC)c(C)o3)nc3cc4c(cc32)OCCCO4)oc1C 62575501 KJNJEAHLPWRMMC-UHFFFAOYSA-N 480.473 4.289 0 40 JIAB COc1cccc(-c2csc3ncc(C(=O)Nc4ccccc4Br)c(=O)n23)c1 64787931 UJSRFCKCBQQGSE-UHFFFAOYSA-N 456.321 4.446 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1ccccc1OC 64817264 LLOZLTLQFJJLJA-UHFFFAOYSA-N 491.617 4.271 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3ccsc3c2=O)c1 67689953 OHFCHXCTCNOUJW-UHFFFAOYSA-N 493.610 4.341 0 40 JIAB CCc1nc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)nn1-c1c(Cl)cccc1Cl 68812444 JOYRVFKMZVYSKQ-ZDUSSCGKSA-N 499.362 4.180 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102763262 FNFXCVJZAPCFJI-MVERNJQCSA-N 488.540 4.380 0 40 JIAB O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C[C@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 198536479 PQXKDMSYBGKCJA-HQKDKDJQSA-N 492.689 4.256 0 40 JIAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222871007 ZECBGUGDRODWGN-HNNXBMFYSA-N 465.413 4.048 0 40 JIAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 223595091 KKIIXZXMESFDPA-RBUKOAKNSA-N 462.344 4.208 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1 223775454 OXNQUZFEHISITI-OAHLLOKOSA-N 466.987 4.023 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCc2cccc(CN3CCCC3)c2)cc1 224605578 BMEHZCLXGXXZNK-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 224731612 RKLOVYNIQXMTPZ-INIZCTEOSA-N 477.374 4.443 0 40 JIAB COc1ccc(Cl)cc1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224762012 VWURTHOUWGSDPG-UHFFFAOYSA-N 490.984 4.426 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSCc2ccccc2F)cc1 224905058 HBVXAGFIOXZAKW-JCMHNJIXSA-N 454.523 4.248 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225023546 KLZWWMWFWFGNNR-LJQANCHMSA-N 483.030 4.479 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(F)cc3)S(=O)(=O)c3ccc(C)cc3)ccc21 225081930 VVUJCUKAHJOLDY-UHFFFAOYSA-N 499.589 4.364 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225618201 GOIRNTZNMRGJIN-HSZRJFAPSA-N 454.929 4.244 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(C)s1 225659534 YVQGVKMIOVCVDX-VXKWHMMOSA-N 452.605 4.461 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccccc2)cc1 225811614 ZUGHKMRSUSVLPI-IBGZPJMESA-N 468.575 4.167 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1 225861361 CJRIRMPIMDJLAJ-NWUSPQHDSA-N 475.614 4.485 0 40 JIAB COc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCCCc2ccc(F)cc2)n1 225967364 DDHOQTJVFRDGFZ-UHFFFAOYSA-N 451.571 4.106 0 40 JIAB Cc1cc(N2C[C@@H](C)C[C@H](C)C2)nc(NC(=S)NCC2(c3ccccc3)CCOCC2)n1 225994220 NVNFZJTVMNMPQM-OALUTQOASA-N 453.656 4.302 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCN(C(=O)COc3c(OC)cccc3OC)C2)o1 257215831 CRVRRKHPWINGJQ-LJQANCHMSA-N 466.534 4.076 0 40 JIAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4cccc(F)c4)o3)C2)sc2ncnc(O)c12 257219953 DIYVDDVMDLPMHT-HNNXBMFYSA-N 452.511 4.443 0 40 JIAB CC(C)N1CCN(C(=O)c2nc(-c3cnc(NCc4ccccc4)s3)n3ccccc23)CC1 306125416 CPUFPTLGAYIYBL-UHFFFAOYSA-N 460.607 4.236 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccc(Cl)cc3Cl)C2)cc1C 408558301 QILWDLHZYHNXIR-QGZVFWFLSA-N 485.433 4.418 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cccc(C)c1C 408562149 NILRVNDRDXXHIG-UHFFFAOYSA-N 450.560 4.381 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 408592760 NSZLFDWYISTHJT-YBFXNURJSA-N 481.302 4.159 0 40 JIAB COC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCC2 408616883 CRASROAOLXDEGF-UHFFFAOYSA-N 470.572 4.101 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2ccc(C)cc2)c1 408622168 MSORZQGRXCWDLH-UHFFFAOYSA-N 474.623 4.437 0 40 JIAB COc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408645782 IHLDHJZMRYTIOP-LPTQZCDUSA-N 468.937 4.152 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccccc1C(F)(F)F 408651244 CTXBBBCWJZTPRJ-MRXNPFEDSA-N 456.420 4.393 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408667220 PSFYWJJYLQRYDW-IBGZPJMESA-N 468.550 4.029 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1C 408926088 OFAMCOGWNWIIGQ-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(Cl)c2)cc1 409009296 CXRSXZDEHXAHPJ-UHFFFAOYSA-N 476.957 4.360 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409137650 XPPPALCZWNJBDT-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c1 409139171 AWXLJOLNXCEIPB-KRWDZBQOSA-N 459.575 4.499 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C 409353273 ZXJYXUNFHHCWEO-KIRUVYMKSA-N 476.046 4.068 0 40 JIAB Cc1ccc(NC(SCC(=O)Nc2cc(Cl)ccc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378253 NZWJGXLVYSBCEM-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB Cc1cccc(-n2c(=O)c3ccccc3n3c(S[C@H](C)c4nnnn4-c4ccccc4)nnc23)c1C 509584724 DIGGDIUNMZOWDL-GOSISDBHSA-N 494.584 4.479 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2ccc(-c3nnc(C)o3)cc2)Cc2ccc(F)cc21 643557943 AWUIMGKSJLTHGL-UHFFFAOYSA-N 493.583 4.294 0 40 JIAB CCNS(=O)(=O)c1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 950365 FYEROUZVVUTRET-UHFFFAOYSA-N 451.573 4.365 0 40 JIAB COC(=O)CCC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CCCN1C(=O)c2ccccc2C1=O 1078544 FNGXKNIONZINKA-UHFFFAOYSA-N 496.903 4.237 0 40 JIAB COc1cccc(C(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)c1 1346789 SVCDBGRFFAFCTI-UHFFFAOYSA-N 456.498 4.416 0 40 JIAB C[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)c23)C1 1377336 PBGXYOAKGZOTNH-HNNXBMFYSA-N 496.658 4.363 0 40 JIAB CCc1ccc([C@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(CCCO)nn32)cc1 1890620 HFYNHKPWKISODW-QFIPXVFZSA-N 451.958 4.346 0 40 JIAB COC(=O)c1sc(NC(=O)COc2cccc(Oc3ccccc3)c2)c(C(=O)OC)c1C 2659873 NGCRAAZTFAXDRI-UHFFFAOYSA-N 455.488 4.440 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCC(=O)NCc1ccc(Cl)cc1 2660265 ZPEWBTRGBGGLHA-QFIPXVFZSA-N 458.986 4.252 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(F)cc4)nnn3c3ccccc23)c(OC)c1 2692337 ZWBBEKYUUVTGEF-UHFFFAOYSA-N 479.493 4.010 0 40 JIAB CN(Cc1ccccc1)Cn1nc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)oc1=S 3224517 JMKVUGIAGUBFTG-UHFFFAOYSA-N 458.609 4.137 0 40 JIAB Cc1cccc(NC(=O)c2cc(I)cc(I)c2N)c1 4014115 IBXMIYXBQSHXCT-UHFFFAOYSA-N 478.071 4.039 0 40 JIAB CC(C)N(C(=O)Cn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc21)C(C)C 4092633 DIQVCXOTRMCMMT-UHFFFAOYSA-N 493.677 4.123 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCC(C)CC2)cc1 6405775 IXFBLHOCUDPUMW-RUZDIDTESA-N 472.593 4.010 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2C)cc1OC 8435646 LQUDRBJASPFYLC-UHFFFAOYSA-N 477.384 4.301 0 40 JIAB CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(C)nn1-c1ccccc1)[C@H]3c1ccccc1 8453609 XADKXQFHFOLMER-LJQANCHMSA-N 452.474 4.081 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(N4CCCCCC4)nn3)c2)cc1OC 8609943 LZNIWGZJFASJSL-UHFFFAOYSA-N 468.579 4.342 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cccc2ccccc12 8687656 OEAYIXKJGDUXRA-UHFFFAOYSA-N 478.545 4.269 0 40 JIAB CCOc1cc([C@@H]2c3c(n[nH]c3-c3cc(Cl)c(C)cc3O)C(=O)N2CCCOC)ccc1O 8845173 ICRBYCXZKBSFIO-HSZRJFAPSA-N 471.941 4.430 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccc(F)cc2)s1 8912455 NXXJBZQFQUIGDB-UHFFFAOYSA-N 474.988 4.174 0 40 JIAB CCOc1cc2c(cc1CNC(=O)COc1ccccc1C(=O)Nc1ccccc1)O[C@@H](C)C2 8983136 XBNAOOBDLOQNOQ-SFHVURJKSA-N 460.530 4.356 0 40 JIAB C[C@H](Sc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4)C(=O)O 9128780 GJFNCHQFBJPHAU-NSHDSACASA-N 498.557 4.429 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N[C@H]2CCS(=O)(=O)C2)C1 9210209 VBXSEMJNBAXXOE-KBPBESRZSA-N 480.677 4.130 0 40 JIAB COc1ccccc1NC(=O)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295317 MCPDZIJKYHKBKT-XZOQPEGZSA-N 491.548 4.403 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)nc12 9316601 BPESAHJOPGEAJP-LJQANCHMSA-N 467.982 4.386 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)cc1 9339509 AXABJHUCDGGWSZ-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB COc1ccc(CCN(C)C(=O)[C@@H]2CCCN(C3CCN(Cc4ccccc4)CC3)C2)cc1OC 9361386 SWMIMTLHAASJIS-RUZDIDTESA-N 479.665 4.081 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@H](c3cccs3)C3CC3)c2)S1 9364645 GKEXWLPIHYRXSE-FPOVZHCZSA-N 484.647 4.298 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)c3ccccc3)n2-c2ccc(OC)cc2)cc1 9390713 PUYMSPAUMSXARB-UHFFFAOYSA-N 488.569 4.190 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccccc1OC 9390952 OJOCYWFVXQIYSZ-BTVKBFDZSA-N 498.649 4.152 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 9414656 ZGBXHCIYGLUCCW-XMHGGMMESA-N 464.587 4.048 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)c(OC)c1 9451106 AQWYPFXKZRTXBT-UHFFFAOYSA-N 490.965 4.348 0 40 JIAB Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c1 9467632 KWRRDWVGYBOGNQ-UHFFFAOYSA-N 494.569 4.477 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1 9585242 FYJWEIGHDOIQRG-UHFFFAOYSA-N 483.571 4.167 0 40 JIAB Cc1oc2cc(OCC(=O)NCc3ccc4c(c3)OCO4)ccc2c(=O)c1Oc1ccccc1 9608291 WOPUPOQSKUXIBC-UHFFFAOYSA-N 459.454 4.318 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2c(oc3ccccc32)c1=O 9751624 BBIMOMSTEFQVTA-UHFFFAOYSA-N 453.520 4.301 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1S(=O)(=O)N1CCCCC1 9764099 IKWDOYSWRTYSTL-UHFFFAOYSA-N 498.626 4.255 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1Cl 9974439 IOKVQPZLSVXETA-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1cc(C)ccc1OC)n2CC 9982912 HHLJEKBKLIRNTB-UHFFFAOYSA-N 490.651 4.135 0 40 JIAB CCN(c1ccc(OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O 10010027 IFKILEXQPTUXJH-UHFFFAOYSA-N 452.576 4.080 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc4c(c3c2=O)CCC4)cc1 10139614 DNSKZPVQBMXEGZ-UHFFFAOYSA-N 455.605 4.049 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)c1 10272527 VSFHHXSCCWCEEP-UHFFFAOYSA-N 477.567 4.380 0 40 JIAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OC(F)(F)[C@H](F)C(F)(F)F 11667041 BLUVZMJOEROUSZ-DOTOQJQBSA-N 484.393 4.394 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3CCCO3)ccc2C)cc1Br 12526350 FLMFMFNHFDEAOG-SFHVURJKSA-N 483.384 4.075 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)n2C[C@H]2CCCO2)sc(C)c1C 12535260 QWCFECCJIWJNJB-MRXNPFEDSA-N 451.614 4.265 0 40 JIAB COc1ccc(Cl)cc1-c1n[nH]c(S[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)n1 12542348 USWDHAUFQCVRCY-AWEZNQCLSA-N 473.986 4.090 0 40 JIAB Cc1c(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)oc2ccccc12 12550940 MNGNNFZKISPWAA-UHFFFAOYSA-N 452.511 4.273 0 40 JIAB COc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc(Cl)c1OC 12563630 NCBBADLTUCZXKF-UHFFFAOYSA-N 489.981 4.308 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc1 12676163 MJBDPXPOMMBUST-JOCHJYFZSA-N 472.607 4.246 0 40 JIAB COc1ccc(-c2nc(C(=O)Nc3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)cs2)cc1 12685151 ORIODBDNMLDPQH-UHFFFAOYSA-N 487.603 4.254 0 40 JIAB O=c1c2c(-c3ccc(Br)cc3)csc2ncn1C[C@@H](O)COc1ccc(F)cc1 12747391 CVCLPOQNPDDBMT-MRXNPFEDSA-N 475.339 4.467 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1)N(Cc1ccccc1F)C1CC1 12809703 HBSRQFHPPAYFRC-UHFFFAOYSA-N 468.953 4.210 0 40 JIAB O=C(Cn1nc(-c2ccc3c(c2)OCCO3)ccc1=O)Nc1ccc(Oc2ccccc2)cc1 12881475 CLYABUIWELNTDN-UHFFFAOYSA-N 455.470 4.113 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2Br)nc2ncccc2c1=O 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SCNKZWRREBWRNV-SFHVURJKSA-N 471.966 4.130 0 40 JIAB C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1ccc(Br)cc1Br 15096241 JUVYHHOCUIDPDY-CYBMUJFWSA-N 494.187 4.391 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F 15396906 DTRLYBKOGSZWEF-UHFFFAOYSA-N 463.328 4.422 0 40 JIAB COC(=O)c1cc2cc(NC(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3ccccc3)ccc2s1 19931132 SQOZVLYXZPIUCK-NRFANRHFSA-N 494.594 4.216 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(CS(=O)(=O)N4CCOCC4)cc3)ccc21 20047247 TZJINDXWKZSCJF-UHFFFAOYSA-N 477.586 4.229 0 40 JIAB CCOC(=O)c1ccc(OC[C@@H](O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)cc1 22018542 TVXLWOBLASYIBZ-GOSISDBHSA-N 478.574 4.470 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)NC2CCCCCCC2)cc1 22232835 MZBSAROMYWTGJA-UHFFFAOYSA-N 462.587 4.400 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2cc(F)ccc2F)cc1 22233860 QPRDBGOOHHWWNZ-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1C 22247591 SFXZSIGWDDIROR-HXUWFJFHSA-N 492.519 4.339 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 22248715 AZANGGUEZFIQNA-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(I)c(C)n1 22713428 WXWWNGAQCWVGFU-UHFFFAOYSA-N 477.327 4.283 0 40 JIAB CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854897 ZSMFQHFYZTXTEC-FQEVSTJZSA-N 455.534 4.249 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1OC 23119717 DVFOLOLTDKQTOJ-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(N[C@]3(C)CCS(=O)(=O)C3)c2c1C 24984135 PMMZJEULNQPXJA-JOCHJYFZSA-N 491.660 4.458 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](O)c3cccc(Cl)c3)c2)cc1 31993121 UZCWNSJHEBKPAI-JOCHJYFZSA-N 474.966 4.003 0 40 JIAB O=C(CC[C@@H]1NC(=O)c2ccccc2N=C1O)Nc1ccc(Br)cc1Br 32092618 XVMXHNMCJBNHCG-HNNXBMFYSA-N 481.144 4.331 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NC3CC3)nn1-c1ccc(Br)cc1)C2 32104478 HINXORKOTDZNBX-UHFFFAOYSA-N 454.324 4.115 0 40 JIAB Cc1nc2c(C(=O)N[C@@H](C)c3ccccc3)nc(-c3cccs3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616016 ACTGGCYLNIFXMW-MAUKXSAKSA-N 480.615 4.319 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1N1CCCCC1 32882490 XOQROJOUNJSYBY-UHFFFAOYSA-N 458.613 4.070 0 40 JIAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3ccc(Cl)cc3)c2N)c(C)o1 33291795 VLMFYAYBASBUII-UHFFFAOYSA-N 452.902 4.176 0 40 JIAB COc1cccc(OCCNC(=O)[C@H]2CCC(=O)N(Cc3ccccc3)[C@H]2c2ccccc2)c1 40155440 IWJUZZUSHFAIJL-BDYUSTAISA-N 458.558 4.370 0 40 JIAB O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21 43981510 JSEIMHDGTBPSHV-UHFFFAOYSA-N 456.542 4.358 0 40 JIAB Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1NS(=O)(=O)c1ccccc1 44872059 VAYOHJLWMHMHSC-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(Oc3nccnc3N3CCSCC3)cc2)cc1OC 67324021 CWWFBANWQJTPLK-QGZVFWFLSA-N 480.590 4.330 0 40 JIAB COc1ccc(Cn2cc(C(=O)NCc3ccc(OC)c(OC)c3)c3ccccc3c2=O)cc1 70666492 BVIPTIQEYLFKHX-UHFFFAOYSA-N 458.514 4.006 0 40 JIAB biogenic CCOc1cc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)C)no4)cn3)c2C)ccc1OC 71768698 FQIYYBPGWMGMNR-UHFFFAOYSA-N 476.537 4.086 0 40 JIAB COc1ccccc1Cn1c(=O)[nH]c2cc(-c3nc(-c4ccccc4Cl)no3)ccc2c1=O 85601916 CWBHAYSPRJOGAY-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)cc(OC)c1OC 96115845 VFFKJRZUWBYCQG-MRXNPFEDSA-N 490.464 4.338 0 40 JIAB biogenic Cc1ccc(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccc(Cl)cc4)o3)CC2)cc1 98212998 HNLUQFDZYUGEFU-UHFFFAOYSA-N 458.967 4.178 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@H]1[C@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccccc1 100902088 JVFCVUDVYQULRM-BEZVJNGGSA-N 478.570 4.253 0 40 JIAB CCn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccccc1Cl 101160959 PBAKIPCQAGRHDE-UHFFFAOYSA-N 458.971 4.434 0 40 JIAB Cc1ccc(N2C(=O)NC(=O)/C(=C(\NCc3ccccc3Cl)Nc3ccccc3)C2=O)cc1 101382568 XDKXLIVGHNIQGQ-DQRAZIAOSA-N 460.921 4.345 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1C 138809162 ZIAHROROIQJQPL-UHFFFAOYSA-N 488.787 4.065 0 40 JIAB CNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 222769356 GEAPWMSFRNFTAZ-AWEZNQCLSA-N 453.366 4.107 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2C)[C@@H](CC)C(=O)NC)c(Br)c1 222999726 QJUBQGJUHGVDKA-FQEVSTJZSA-N 461.400 4.252 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1 223162176 PXJJTIHKSBAILR-IBGZPJMESA-N 464.587 4.257 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2C2CCCCC2)N1CCCN1CCOCC1 223193048 XUSWODQHEFFBFS-BJKOFHAPSA-N 453.656 4.083 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1C 223954349 PPLANDXBHGVDRE-OAHLLOKOSA-N 492.947 4.325 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCC2)c1 224034546 HANFVXLYSCTPDJ-KRWDZBQOSA-N 489.410 4.313 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224177642 WKQYTQGFKWBNKQ-GOSISDBHSA-N 489.421 4.050 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c2ccccc2O1 224435728 OYTAOGSELZJCEN-QFIPXVFZSA-N 474.623 4.439 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 224544976 MMPKZOWJHUVXBS-LJQANCHMSA-N 497.817 4.433 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224715571 AUHIDXKPRZNHPQ-UHFFFAOYSA-N 486.556 4.399 0 40 JIAB CC[C@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224931915 AGQGBRDHSAXSOX-OAQYLSRUSA-N 450.004 4.432 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 225077955 RLLXKAFTMFMNBJ-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)c1 225626699 YCRAITXKWDJYKZ-NRFANRHFSA-N 463.043 4.323 0 40 JIAB CC(C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225693508 DRBMURSCOMPMHF-INIZCTEOSA-N 481.818 4.466 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC(c1ccccc1)c1ccccc1 408582798 FDANYDLNXMHINJ-UHFFFAOYSA-N 464.587 4.064 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408582808 FEPKMASPEOVTSW-CYFREDJKSA-N 471.022 4.367 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2C)cc2cc(Cl)ccc21 408608218 OTVOLZPFBRJSGS-UHFFFAOYSA-N 461.349 4.495 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)c(OC)c1 408630646 WGOJCPSWVQNPQU-HXUWFJFHSA-N 482.602 4.037 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408661563 QXEZROBLKJAOGW-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 408664206 OAIAQIAPXRVDTB-PPDJTBFDSA-N 489.307 4.136 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)c(C)c3)cc2)c1 408702439 GFEHUNCACJIDRM-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 408924221 DSARMNCVOVTVDV-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB COc1ccc(N(CC(=O)NCCSCc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 408926622 VCHJQWSCVPWUFT-UHFFFAOYSA-N 484.643 4.249 0 40 JIAB O=C1NC(=O)/C(=C/c2cn(CC(=O)N3CCCCCC3)c3ccc(Br)cc23)S1 409145129 PHXUDUGCHUHVLG-MFOYZWKCSA-N 462.369 4.130 0 40 JIAB O=C1N/C(=C/c2cccn2-c2ccc(I)cc2)C(=O)N1Cc1ccccc1 409254285 WORWPLZGYQDEKR-CPNJWEJPSA-N 469.282 4.175 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 409332284 CXWDHRTZMKELOX-ZDQFFALBSA-N 490.625 4.320 0 40 JIAB O=C(C1CCC1)N1CCC2(CCCCOC[C@@H]3CCCN3C(=O)c3ccccc3OC2)CC1 643565233 VGRRNKWSHOWIDG-QFIPXVFZSA-N 454.611 4.279 0 40 JIAB C[C@H]1COc2ccccc2C(=O)NCCCCCC2(CCN(Cc3ccc(F)c(F)c3)CC2)C(=O)N1 643581690 REMNFHHWKNEFKY-FQEVSTJZSA-N 499.602 4.435 0 40 JIAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)C(F)(F)F)c1ccc2c(c1)OCCO2 800216 ZZNVGMWUGAGCSA-SFHVURJKSA-N 454.470 4.215 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)c1 817249 LRRGNZLUBORWIS-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC[C@@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2F)cc1 933146 ZXUHUZVYZKQDRD-LJQANCHMSA-N 490.622 4.294 0 40 JIAB CCOc1ccc(-n2c(COc3ccccc3OC)nnc2SCC(=O)N2CCCCC2)cc1 933957 VRVSPCIGJZUQHO-UHFFFAOYSA-N 482.606 4.358 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)/C(=C\c1ccccc1)c1ccccc1 1126535 ZAVBDIVUZANCMA-NKFKGCMQSA-N 456.527 4.457 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376232 NYCHSNGTUKBVPX-SANMLTNESA-N 483.503 4.254 0 40 JIAB O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1ccc2c(c1)OCCO2 1443343 LKVJSMBPDPJFSP-UHFFFAOYSA-N 496.313 4.475 0 40 JIAB COc1ccc(COc2ccc3c(C)c(CC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2)cc1 2108545 AKZQULGYZCMNOE-ONOMSOESSA-N 491.584 4.385 0 40 JIAB biogenic CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCc3ccccc3)CC(=O)N21 2108703 HRFWDBNLHBTJOZ-SVEHJYQDSA-N 479.580 4.494 0 40 JIAB biogenic CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC(C)C)CC(=O)N32)cc1OC 2120500 SBNCKWKTWGGIEU-CUNXSJBXSA-N 475.589 4.306 0 40 JIAB biogenic COC(=O)[C@@](NC(=O)Nc1cc(Cl)ccc1OC)(Oc1ccc(F)cc1)C(F)(F)F 2316913 FOABBCVVMFMIGH-QGZVFWFLSA-N 450.772 4.120 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCCCCC3)nc3c([nH]c4ccccc43)c2=O)cc1 2720757 RHUXQZRRIZQSCU-UHFFFAOYSA-N 462.575 4.370 0 40 JIAB COC(=O)CNC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(-c2ccccc2)cc1 3217785 MDYQGONOZQADBJ-HYARGMPZSA-N 461.514 4.209 0 40 JIAB COc1ccc(-n2c(SCCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)cc1Cl 3295350 JIRCFAUVZNDLIM-UHFFFAOYSA-N 491.956 4.436 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 3347038 YKJWSDBIHBCNKF-UHFFFAOYSA-N 457.621 4.331 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3Cl)c[nH]c12 3358341 ZBYUNLNQTABKHL-UHFFFAOYSA-N 476.982 4.454 0 40 JIAB Cc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2n1 3637516 BVJIJAAYDSHSFJ-DQRAZIAOSA-N 484.968 4.245 0 40 JIAB COC(=O)[C@H](NC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C 5084776 HYLBJCWJBAFCRX-JWQCQUIFSA-N 476.642 4.353 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4c(C)cc(C)cc4n23)n1 6089396 CRHDYJADJVJSHM-UHFFFAOYSA-N 469.592 4.101 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)cc1 8771719 PHKGVNYCSWRTSJ-UHFFFAOYSA-N 486.977 4.113 0 40 JIAB COc1cccc(CN(C(=O)c2oc3cc(Br)ccc3c2C)[C@H]2CCS(=O)(=O)C2)c1 8915749 CTRPXOMWFIKKRH-KRWDZBQOSA-N 492.391 4.342 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)CC(=O)Nc3ccc(F)cc3)cc12 9056412 CXJYDOODVFECKX-UHFFFAOYSA-N 454.502 4.443 0 40 JIAB C[C@H](Cc1nnc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1)c1ccccc1 9095568 MWOOVIIZLIBJMJ-APWZRJJASA-N 452.555 4.053 0 40 JIAB Cc1ccccc1-n1ccnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 9317760 LFBUUOFDXVZVOP-UHFFFAOYSA-N 485.616 4.169 0 40 JIAB Cc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C2CC2)cc1 9321992 NAXJYXSTHYAZBI-HHHXNRCGSA-N 489.641 4.387 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nnc1-c1cccnc1 9338753 VAUDULHNSNFQPX-HXUWFJFHSA-N 487.585 4.028 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(NC(=O)c2ccco2)cc1 9548546 UOJGXZBERLYUFG-UHFFFAOYSA-N 467.547 4.349 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 9620520 NYVBTPJUYDHTKX-RDGATRHJSA-N 463.534 4.020 0 40 JIAB Cc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1C 9739810 NJUFMOSFJULEOE-UHFFFAOYSA-N 469.588 4.084 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C[C@H]2C)cc1 10327095 HTHHBTSUZHLQEU-HXUWFJFHSA-N 493.604 4.236 0 40 JIAB CC(C)OC(=O)C[C@@H](NC(=O)CCn1c(=S)[nH]c2ccccc2c1=O)c1ccccc1Cl 10738600 LJCWORPVDGSOOI-LJQANCHMSA-N 473.982 4.302 0 40 JIAB COCCn1c(SCC(=O)N[C@H](c2ccc(OC)cc2)C(C)C)nnc1-c1ccccc1 12353299 QESOFJHDBDUARK-QFIPXVFZSA-N 454.596 4.206 0 40 JIAB Nc1c(S(=O)(=O)c2ccccc2)c(Nc2ccc(F)cc2)nn1CC(=O)Nc1cccc(Cl)c1 12415360 TYWJCFTXDDQCIO-UHFFFAOYSA-N 499.955 4.473 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2Cn1nc(-c2ccc(C(C)(C)C)cc2)n(C)c1=S 12522782 IRFPWBIAQXMZKP-UHFFFAOYSA-N 485.679 4.186 0 40 JIAB COc1cccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)c1 12526006 DCAVZSLWHKECRZ-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)Nc4cccc(S(=O)(=O)N(C)C)c4)cc3)ccc12 12540178 LMZSEGSZBOETBZ-UHFFFAOYSA-N 492.553 4.183 0 40 JIAB C[C@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12555555 FBGPMQIBDDRDDI-KRWDZBQOSA-N 492.626 4.403 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC(C)(C)C)n2[C@@H]2CCCC[C@H]2C)cc1 12566714 LMCQMAISIVVNIB-CRAIPNDOSA-N 459.616 4.421 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2N2CCCCC2)cc1S(=O)(=O)NC(C)C 12606614 ILJLTDOHKRBUJB-WYMLVPIESA-N 457.596 4.024 0 40 JIAB CCOc1cc(C(=O)N2CCCN(C)c3nc4ccccc4nc32)cc(OCC)c1OCC 12790847 JUIOPNSQSXRPKZ-UHFFFAOYSA-N 450.539 4.313 0 40 JIAB COc1ccc(CNC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2Cl)cc1OC 13058511 CHTREVFKZAFNGT-UHFFFAOYSA-N 478.929 4.227 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)COc2ccc(C)cc2Br)cc1 13074492 YPZKSRPFFMTVFS-INIZCTEOSA-N 483.428 4.044 0 40 JIAB Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NCc2ccccc2)c2ccc(F)c(Cl)c2)c1 13503674 QHGKWUJUPYUEDQ-UHFFFAOYSA-N 482.943 4.251 0 40 JIAB CC(C)OC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)NCc1ccc2c(c1)OCO2 13565034 OEDGKVCMFNSSOJ-UHFFFAOYSA-N 477.492 4.181 0 40 JIAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 13570778 DSLPRNQVFGZOIL-UHFFFAOYSA-N 490.585 4.348 0 40 JIAB COCCN1COc2ccc3c(=O)c(Oc4ccc(OC)cc4)c(C(F)(F)F)oc3c2C1 13720530 UNAFKVBXBJJENZ-UHFFFAOYSA-N 451.397 4.411 0 40 JIAB biogenic COc1ccc([C@@H](CNC(=O)c2cccnc2SCc2cc(C)on2)N2CCCC2)cc1 14067085 RYXPJBGRBDCDBJ-JOCHJYFZSA-N 452.580 4.246 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc2c(c1)-c1ccccc1C2 14360695 BKFRZVNYALUSCF-UHFFFAOYSA-N 475.566 4.472 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)cc3)nc2O)cc1 17271403 HCSUKCHUTMMEKG-UHFFFAOYSA-N 475.567 4.228 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(OC)c(OC)c1 19820750 RQTLTUHAWYQCGY-UIOOFZCWSA-N 499.567 4.412 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)c(F)c1F)c1ccccc1 20014199 JLSLOMAWHKXVOL-UHFFFAOYSA-N 464.465 4.255 0 40 JIAB COc1cc([C@H]2C3=C(COC3=O)Nc3[nH]nc(-c4ccc(Br)cc4)c32)cc(OC)c1OC 20086614 HJUCMOGKJAKWIM-KRWDZBQOSA-N 498.333 4.233 0 40 JIAB CCOc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 20458991 VQTKAHKZKRZRNY-QGZVFWFLSA-N 485.433 4.250 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3nnn(-c4cccc(C(F)(F)F)c4)c3C)ns2)cc1 20597801 IBWKBNAARSBRSM-UHFFFAOYSA-N 460.441 4.374 0 40 JIAB CN(C(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2)[C@]1(c2ccccc2Cl)CCCCC1=O 21577539 JEJNEZFVSZRTHC-DWOOMVRVSA-N 469.921 4.122 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc5nsnc5c4)cc3)CC2)cc1 21595422 GQYXUGFOAZTVNV-UHFFFAOYSA-N 457.559 4.214 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc(Oc2ccccc2)cc1 22339134 LVIBCRRLYOKHIM-DEOSSOPVSA-N 450.560 4.439 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 22428335 JDQODTLVHQHCSY-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2cc(Cl)ccc2Cl)CC1 22912668 HJRBGYXSJWPFGL-UHFFFAOYSA-N 463.409 4.195 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1 22918945 QFJTUYAQPNJIMZ-FQEVSTJZSA-N 463.651 4.431 0 40 JIAB O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCCN1c2ccccc2Sc2ccccc21 24823523 DMNSZDAGOONVFK-UHFFFAOYSA-N 464.591 4.050 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(Cc1nc(CNC(=O)c3ccccc3)no1)CC2 24992507 AYTIKRUQKRIQOQ-VWLOTQADSA-N 490.585 4.226 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 27904020 NHGCUSHGIBFFEE-UHFFFAOYSA-N 458.031 4.175 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CCN(C(=O)Nc2ccccc2)CC1 28015452 PACDXKCJUCTZTQ-UHFFFAOYSA-N 476.499 4.437 0 40 JIAB CCOc1cccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)c1 30750973 UUKFDHXLXVVLPA-QHCPKHFHSA-N 486.977 4.011 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccc(OC)cc1 30754427 UROMBPAUXDYMDK-RDGATRHJSA-N 480.586 4.227 0 40 JIAB COc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C 32764843 VEQOJCAHUFPEIF-HRAATJIYSA-N 485.606 4.153 0 40 JIAB Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3ccccc3F)nnc12 33256852 XVNLDZAZLJQYAH-UHFFFAOYSA-N 465.554 4.075 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1C 33648983 HNIICNQPAMYBAB-UHFFFAOYSA-N 475.977 4.102 0 40 JIAB CCOC(=O)C1=C(CN2CCCC[C@@H]2c2ccccc2)NC(=O)N[C@H]1c1ccc(OC)c(COC)c1 36121624 LZKPPLWELVQRAT-BVAGGSTKSA-N 493.604 4.240 0 40 JIAB C[C@H](SCC(=O)Nc1ccccc1Br)c1nc(N)nc(Nc2ccccc2)n1 36393318 LUZYAKCQPJZNFP-LBPRGKRZSA-N 459.373 4.393 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)c1cc(C)n([C@@H](C)c2ccccc2)c1C 36398820 VCBOXIHKNCANKJ-RDPSFJRHSA-N 496.677 4.202 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)N1C[C@H](C)C[C@@H](C)C1 36489936 UXYAPYKOZPUIQH-QRVBRYPASA-N 459.635 4.377 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccccc3-n3ccnc3)c2C)cc1 38772106 RDEJWCHEEKQKIJ-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COCCn1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1ccco1 57608756 PWRFTBIJKZENSM-AREMUKBSSA-N 498.587 4.163 0 40 JIAB CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(-n2cccn2)cc1 67870706 MSFZGQMNKYHGSB-JCYRPKCISA-N 474.678 4.001 0 40 JIAB biogenic,in-vitro CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1ccc(Br)cc12 100029678 SMIDTWIYGHBMEP-ZWOKBUDYSA-N 465.344 4.312 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1)[C@H]1C[C@H]2CC[C@H]1C2 104652083 KYXARRNYUMKGMY-ZVVDCOBXSA-N 497.617 4.116 0 40 JIAB COC(=O)Cn1cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)c2cc(Br)ccc21 111672191 HNHWCKSJUORYBE-GRSHGNNSSA-N 484.375 4.181 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)CC1=O 138955265 WZPQFTPSGAFDHM-QFIPXVFZSA-N 494.588 4.159 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)(C)C)cc1 223062681 BPFHFRLAFQNHKS-SFHVURJKSA-N 458.624 4.269 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)cc1 223545808 KLSZKLMVGRUCQF-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 223694998 LAHJGLFCPYMJGY-UHFFFAOYSA-N 460.640 4.243 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H]1CC(C)(C)Oc2ccc(C)cc21 224132194 DTZODNGIQDLQDB-QFIPXVFZSA-N 486.634 4.139 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 224153017 SBWBTUDUBVMANC-UHFFFAOYSA-N 473.422 4.297 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1Cl)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224353808 FKHRPMXKFMLJLG-VZUCSPMQSA-N 483.417 4.376 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccccc2C(F)(F)F)s1)c1ccc(Cl)cc1 224378786 ORZNNGREDYRGMX-UHFFFAOYSA-N 462.862 4.263 0 40 JIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224399857 IHFDVOBAZYVDSV-RUZDIDTESA-N 496.629 4.367 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 224892937 WXVOXFQCXOMISJ-HNNXBMFYSA-N 476.904 4.419 0 40 JIAB Cc1cccc(CCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225744739 LWGDTYYHHKZPCP-UHFFFAOYSA-N 452.601 4.331 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)NC[C@H]3CCCN(C)C3)CCOCC2)c1 257217674 DAAVFCKULZBNBX-OAQYLSRUSA-N 454.586 4.299 0 40 JIAB CCCCc1cc(C(=O)N2CCC3(CC2)C[C@H](Cc2ccccc2)N(CC(C)C)C3=O)[nH]n1 257222723 DULDFXOYPADIQL-QHCPKHFHSA-N 450.627 4.474 0 40 JIAB Cc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)c2ccnc(-c3cnn(C)c3)c2)C1 257275131 NOAOAXJWVADQLQ-HXUWFJFHSA-N 454.534 4.393 0 40 JIAB O=C(c1cccc(N2CCCCS2(=O)=O)c1)N1CCC[C@H](Cc2cccc3ncccc23)C1 257316387 VFJQZYWCPXRBOJ-HXUWFJFHSA-N 463.603 4.260 0 40 JIAB COc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccc(-c5cncnc5)nc4)C3)n2)c1 257335918 YMLDDNXDDZAVSH-IBGZPJMESA-N 468.517 4.149 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)CC1=O 408663626 QCLRWRNLUKTVRN-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccccc2OC)cc1OC 408693211 MYZKYFQJZRGGAM-GOSISDBHSA-N 478.545 4.091 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3s2)cc1 408749876 JUFMQGRHYDKKDV-GKHNXXNSSA-N 491.594 4.347 0 40 JIAB Cc1cccc(C)c1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408920813 NYTBLWCAVKWZMW-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 409316598 YVZWTQHVHTZCOW-UHFFFAOYSA-N 473.422 4.036 0 40 JIAB Cn1c(=O)n(C)c2cc(NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)c3ccc4ccccc4c3)ccc21 523704875 BDJKCVJRAWHJGU-CHZKFRDHSA-N 482.584 4.442 0 40 JIAB COc1cc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc(OC)c1OC 585265015 DZVGZBADHFIUDV-UHFFFAOYSA-N 491.588 4.445 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)c3cc(F)cc(F)c3)C2)C1=O 643561161 AHWYJDCKCQDTLW-SANMLTNESA-N 456.533 4.451 0 40 JIAB CCN1CCCCCCN(C(=O)c2cc(C)n(C)n2)[C@@H](C(C)C)COc2ccccc2C1=O 643583707 GCAWSNWJPOUWMP-HSZRJFAPSA-N 454.615 4.310 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccc(Br)cc1)C[C@@H]2C(F)(F)F)N1CCOCC1 866796 DHQPZAVXOXCCCW-QWHCGFSZSA-N 493.711 4.432 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1 905060 CBPOCTCIOXDJFV-UHFFFAOYSA-N 453.568 4.126 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3ccc(C)c(Cl)c3)cc2c1 918109 ZACSNNVHMJNMHJ-UHFFFAOYSA-N 472.950 4.483 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(O)cc2)nc1C 1020441 ZFCDTXMNGXRXSZ-SFHVURJKSA-N 462.483 4.190 0 40 JIAB CCc1cc([C@H](c2ccc(OC)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1 1298692 WMRMUIGQSVPEFN-VWLOTQADSA-N 479.646 4.271 0 40 JIAB CCCc1cc(=O)n2c(C(=O)NCc3ccccc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1320850 CVNUWJHYTKRARZ-UHFFFAOYSA-N 464.522 4.030 0 40 JIAB Cc1ccc(C(=O)NC[C@@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1Br 2134866 ZUIZHFNKPDVMHY-CYBMUJFWSA-N 468.189 4.377 0 40 JIAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2151867 GQADJEOUCQOSLA-IVZQSRNASA-N 457.548 4.017 0 40 JIAB biogenic C[C@@H](C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O 2331121 OBTOTBSUBPXLHS-BTYIYWSLSA-N 463.331 4.339 0 40 JIAB C[C@H]1CCc2nc3ccccc3c(C(=O)OCc3cc(=O)n4cc(Br)ccc4n3)c2C1 2616143 WJSHVYKFJZBMMZ-AWEZNQCLSA-N 478.346 4.487 0 40 JIAB O=C(CCSc1ccccc1Cl)OCc1cc(=O)n2cc(Br)ccc2n1 2629283 ICNBDWWSMJPYBL-UHFFFAOYSA-N 453.745 4.336 0 40 JIAB Cc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Cl)c3)nc2O)cc1C 2694428 SAXVGZLAILERJJ-UHFFFAOYSA-N 463.968 4.016 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ncc(Cl)cc1Cl 3261251 WRMJDAIBAYBSHI-UHFFFAOYSA-N 498.319 4.124 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(I)cc2)nc2ccccc2c1=O 3278825 MILFHLXASAPZEX-UHFFFAOYSA-N 479.343 4.142 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1 3333965 WEZMPZDEQMPHIM-HSZRJFAPSA-N 463.965 4.157 0 40 JIAB CCOc1cc(NC(=O)C2CC2)c(OCC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 6600295 HJTPEWDRTPHGAS-UHFFFAOYSA-N 458.511 4.111 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(I)c3)o2)cc1 8633488 PMDHITLFRGRMNG-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB COc1ccc([C@@H]2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC 8690157 HTAQOIIMDZRODK-VWLOTQADSA-N 498.583 4.151 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 8755770 KXZKCANLCJRGQP-NFQMXDRXSA-N 463.578 4.115 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 8791647 PVGIVJHMYWKRAE-KJPXCWHJSA-N 486.616 4.083 0 40 JIAB biogenic CCCCc1ccc2nc(NC(=O)CCc3c(C)nc(SCC(N)=O)nc3C)sc2c1 8825628 DDVJICRXEBRMNU-UHFFFAOYSA-N 457.625 4.194 0 40 JIAB O=c1c2c(-c3ccco3)csc2nc2n1Cc1nc3scc(-c4ccco4)c3c(=O)n1C2 8922688 QNXKYGQXHUFVRZ-UHFFFAOYSA-N 460.496 4.159 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928325 JILZDTPWGNJZQE-QGZVFWFLSA-N 476.938 4.055 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2=O)cc1 9119456 KZMGDGGPUHZXOR-CQSZACIVSA-N 468.859 4.456 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)n1 9119483 LPGIEHLQWDQUAU-INIZCTEOSA-N 483.615 4.471 0 40 JIAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5cccnc5)nc4c32)cc1OC 9185147 ZSLUIFMYXYNWGV-NRFANRHFSA-N 453.458 4.195 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1 9217312 VEBNQQJDFPMUKY-OAHLLOKOSA-N 475.954 4.310 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)ccc1OC(C)=O 9234228 LTLLUTNBTWUDMI-CIAFOILYSA-N 468.531 4.302 0 40 JIAB COc1ccccc1[C@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)c1cccs1 9260436 VRRKIRZDLVJOGJ-LJQANCHMSA-N 455.561 4.120 0 40 JIAB CCOC(=O)c1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccco2)cc1 9391379 FMBJEOUIBWFREX-NRFANRHFSA-N 465.502 4.292 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nncn3-c3ccccc3)[C@@H](c3ccco3)C2)cc1 9491088 HEAJMLYVSBGDLK-OAQYLSRUSA-N 459.531 4.339 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1 9493282 WHCFLDDGLNRORQ-UHFFFAOYSA-N 468.985 4.457 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccccc1Cc1ccccc1 9516491 VYHFPJNSSNTPDT-UHFFFAOYSA-N 467.616 4.188 0 40 JIAB CCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519086 HTHMQVWVZZZKNR-SFHVURJKSA-N 459.550 4.277 0 40 JIAB CCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(F)cc4)nn23)cc1OCC 9568921 GJPXQQYZNVEQBS-UHFFFAOYSA-N 454.527 4.367 0 40 JIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)COc2ccccc2F)c2cccs2)ccc1F 9569349 TULWJGNIZJYFDC-FQEVSTJZSA-N 451.516 4.045 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(C)cc2)c1 9612512 KJOZNNUHZRZROV-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB COc1ccc(NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c2ccccc2)cc1 9720369 PIBVZUIIJJCCHE-DQEYMECFSA-N 487.556 4.292 0 40 JIAB CCn1nnnc1SCC(=O)N(Cc1ccc(F)cc1)c1nc(-c2ccccc2)cs1 9783762 DJEFCIBCKCURKV-UHFFFAOYSA-N 454.556 4.281 0 40 JIAB CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(CCN4CCC(C)CC4)CC3)C2=O)cc1 9933885 WWWSHAHFKKLOLS-RUZDIDTESA-N 483.653 4.109 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)c2ccccc21 9981120 GWBWWWSOGVPMHB-UHFFFAOYSA-N 451.482 4.050 0 40 JIAB O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)Nc1ccccc1C(=O)NC1CC1 9984065 WNZKQVWRVRSXGF-UHFFFAOYSA-N 462.477 4.092 0 40 JIAB COc1ccc(S(=O)(=O)CCC(=O)N(Cc2ccccn2)c2nc3ccccc3s2)cc1 10030921 ZUYKDPGLVZNGIB-UHFFFAOYSA-N 467.572 4.097 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccc(C)cc1 10110920 FAPAPYVJXWWPQZ-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB Cc1ccc(C)c(CN2C(=O)[C@@]3(c4ccccc42)N(c2ccc(C)c(C)c2)C(=O)CS3(=O)=O)c1 10273681 FPFCFHUIKOQXMJ-MHZLTWQESA-N 474.582 4.081 0 40 JIAB C[C@@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1c2ccccc2C[C@H]1C 11484262 WXHKPBDPTSQMCI-QZTJIDSGSA-N 451.596 4.368 0 40 JIAB CCCC[C@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O 11865711 XPYLECWLAPHGEA-FQEVSTJZSA-N 495.528 4.068 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC 12469696 VCRJIXQJOICPPJ-NHDPSOOVSA-N 484.530 4.278 0 40 JIAB CCc1cccc(-n2c(SCC(=O)Nc3nc4ccc(C)cc4s3)nnc2N2CCOCC2)c1 12636401 HSIRFPGFKFRPDI-UHFFFAOYSA-N 494.646 4.315 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C/c1sc2ccccc2c1Cl 13005753 ZVETZCXFRJXZPK-ZHACJKMWSA-N 453.951 4.480 0 40 JIAB COc1ccc(C(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1Cl 13014060 SILIGXUNBSAURU-UHFFFAOYSA-N 470.859 4.305 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 13029845 CMEDBZWHUKDYTK-MHZLTWQESA-N 483.572 4.273 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4c3oc3ccccc34)CC2)cc1 13063249 GULHOOIFCIBCEC-KRWDZBQOSA-N 450.564 4.400 0 40 JIAB COc1cccc(-c2nnc(S[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)c1 13112218 XUKYQURXUXJROR-MRXNPFEDSA-N 492.557 4.486 0 40 JIAB O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13127112 KTPMNAARBVRCKL-QFIPXVFZSA-N 464.543 4.236 0 40 JIAB Fc1ccccc1N1CCN([C@H](c2ccc(Cl)cc2)c2nnnn2Cc2cccs2)CC1 13505286 FNMJDOCQENNOBA-JOCHJYFZSA-N 468.989 4.487 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507696 NEVLIOVXSBVEEN-DEOSSOPVSA-N 497.592 4.429 0 40 JIAB CCc1cc(C(=O)c2ccccc2OC)c(NC(=O)CN2CCN(c3ccccc3)CC2)s1 13511907 MBGXDBQFVHVGKP-UHFFFAOYSA-N 463.603 4.311 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1OC 14270963 JTTGGMAZTRHWCJ-UHFFFAOYSA-N 465.510 4.012 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCCC1 14291819 JPIILIHNQFXPQD-UHFFFAOYSA-N 471.348 4.024 0 40 JIAB COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)c(OC)c1 15913065 CGJKVLHBJDFMGJ-SFHVURJKSA-N 451.470 4.154 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2cccc(Br)c2)c(Cl)c1 20022950 XKIIQHPULCAFIK-ZDUSSCGKSA-N 489.819 4.047 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)cc1 20462219 LSQPYBRFZOICEP-UHFFFAOYSA-N 493.069 4.418 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2F)c2ccccc23)cc1C 20574271 BXHGIZGYMKLZRL-AREMUKBSSA-N 493.535 4.500 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccccc1 22431371 MPMZSIMPYZMKSC-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NCc2nc(=O)c3c(-c4ccc(F)cc4)csc3[nH]2)cc1 22800455 KTGFWFYTMDZCNT-QFIPXVFZSA-N 478.593 4.262 0 40 JIAB O=C(Cn1cccc(-c2nc(-c3ccccc3)no2)c1=O)Nc1ccc(Br)cc1F 23125843 JRQRPNITHPQBSK-UHFFFAOYSA-N 469.270 4.106 0 40 JIAB COc1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1OC 23127032 SHYSIMZIFCKAOC-UHFFFAOYSA-N 467.572 4.410 0 40 JIAB CC(C)c1ccc(CN2CCN(C(=O)CSc3nnc(Cc4ccccc4)o3)CC2)cc1 23222752 VZRFMGLCZFRWKK-UHFFFAOYSA-N 450.608 4.220 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(CNC(C)=O)s2)cc1 23274413 PCXIJDJKXMDBTJ-NTEUORMPSA-N 492.553 4.084 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 24609800 SRWUKNBAHUGCOG-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nnc(Nc3cccc(C)c3)s2)cc1OC 29828001 RRWYAMRLEMYPSF-UHFFFAOYSA-N 458.609 4.401 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 33870164 QNSSECCPMBPPHF-HXUWFJFHSA-N 455.559 4.295 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(Br)cc1 34865674 IKYNDADTBWPRHK-UHFFFAOYSA-N 475.368 4.245 0 40 JIAB COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccc(Br)cc12 39556826 FIKKVGGJAOCFOG-JMIUGGIZSA-N 498.402 4.025 0 40 JIAB Cc1ccc(C)c(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5C)sc4n3)CC2)c1 41077567 JCVXRBZRTRGPRI-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1 60371954 VCFMETKYGXXQPL-OAQYLSRUSA-N 469.463 4.397 0 40 JIAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)O2 64988499 LPRZRAPMUDHENR-QHCPKHFHSA-N 452.532 4.343 0 40 JIAB COC(=O)c1ccccc1NC(=O)Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1 67207388 XVZOWDXJTQMUSQ-UHFFFAOYSA-N 481.306 4.393 0 40 JIAB O=C(NC[C@H]1CCCN(C(=O)CSc2ccc(C(F)(F)F)cn2)C1)Nc1cccc(F)c1 71862777 XFCSYOQTPMJDSF-CQSZACIVSA-N 470.492 4.392 0 40 JIAB COc1cccc([C@@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCC(=O)O)c1OC 85344983 LEQSNLKZXPTQGA-KRWDZBQOSA-N 461.312 4.009 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)N[C@H](C)CCc3ccccc3)C2=O)cc1 96931159 OSQWYDJFRLGDCT-GFXBCDTMSA-N 453.564 4.052 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cccc(OC)c21 100820310 CPGIPJMVGWCXCQ-IZHYLOQSSA-N 487.647 4.426 0 40 JIAB CC(C)CCN(C(=O)C12C[C@@H]3C[C@H](CC(Cl)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 101822080 XOXJSYLTNUBHGT-LNXYEHLSSA-N 499.055 4.124 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 139818833 ZUZZMTDDJKGBQD-NRFANRHFSA-N 495.605 4.163 0 40 JIAB CCOC(=O)COc1cc(SC)ccc1C(=O)NCc1ccc(Br)cc1F 166318465 YTFFFDWBVTZTOF-UHFFFAOYSA-N 456.333 4.182 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(OCc4ccccc4)cc3)s2)cc1 222757502 CYJADFIXWXAYFT-UHFFFAOYSA-N 480.571 4.479 0 40 JIAB CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222894767 VNUBLVFPDMIORX-UXHICEINSA-N 451.504 4.121 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1Cl 222965366 DJIWKJFGEPRXIP-INIZCTEOSA-N 450.988 4.260 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2Cl)S1(=O)=O 224569494 SEAOPOXWOVAGCJ-UHFFFAOYSA-N 482.989 4.464 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC(C)(C)Cc2ccccc2)c2ccc(F)cc2)cc1 224999737 CDXBYEYQCKJAAF-UHFFFAOYSA-N 470.566 4.167 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 225229625 YFOVKPAJZBHVCL-MRXNPFEDSA-N 465.363 4.301 0 40 JIAB CN(c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1)S(C)(=O)=O 225368426 DPSVCTJFPRGWNA-UHFFFAOYSA-N 462.037 4.095 0 40 JIAB O=C(NCCSCc1c(Cl)cccc1Cl)C1CCN(S(=O)(=O)c2ccccc2)CC1 225468264 NJAIXENGHKUVKF-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)cc1 225613857 OPXTVWMAMOGIAS-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)s1 225732480 VQONSRCGYDZSGA-UHFFFAOYSA-N 462.622 4.183 0 40 JIAB CN1CCN(C(=O)c2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc23)C1 257302923 SFACLBQSYTYCCZ-HXUWFJFHSA-N 453.546 4.064 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCc3cccc4ccccc34)C2)c(C)c1 260737194 KFOBSVAETRPJGC-QHCPKHFHSA-N 450.604 4.482 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCCOC(C)C)c(C)c1 408575637 FESOMGNFLNNCEL-UHFFFAOYSA-N 484.984 4.165 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)c2ccc(NC(=O)C(F)(F)F)cc2)c1C 408644657 HOKWTQGOYRFCKA-UHFFFAOYSA-N 473.245 4.362 0 40 JIAB Cc1cccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1C 408653792 ARTSYMCEUJFRDE-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB COc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 409062839 BNBQAJBBIBPGKB-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB COc1cc(Br)cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c1OC 409247278 MAAVHXKIGZILAK-FRKPEAEDSA-N 495.326 4.280 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)ccc3Cl)CC2)c1 409320175 AENYLBNLUXNYBP-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 409377046 FORVKXHALVQAGX-CYBMUJFWSA-N 457.777 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccccc2OC)cc1Cl 409393853 YRBSGKTUURFKLR-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB CC(C)C[C@@H](C(=O)NCc1cccc(Cn2cnc3ccccc32)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 516772145 PTLBVZXLJAYTGG-ZEVJAHDQSA-N 484.600 4.067 0 40 JIAB Cc1ccc(-n2nc(C(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@@H](C)O5)CC3)c3c2CCC3)cc1 589512313 WKFXLVGLPZMMED-GOSISDBHSA-N 498.583 4.124 0 40 JIAB CC(C)[C@H](NC(=O)C1CCC(C(=O)N[C@@H](c2nc(C3CC3)no2)C(C)C)CC1)c1nc(C2CC2)no1 589930911 SYKATAANFKZLLK-KHSMEXAKSA-N 498.628 4.341 0 40 JIAB O=C(NCc1cccnc1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1 643583357 AGPSESFETMBNGN-UHFFFAOYSA-N 457.578 4.107 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cnn(-c3ccc(C)c(C)c3)c2NC(=O)c2ccco2)cc1 644269 VKIZZJADTBTESI-UHFFFAOYSA-N 458.474 4.373 0 40 JIAB Cc1cc(C)cc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 778654 BVIZPLOVGXPIKF-UHFFFAOYSA-N 470.522 4.048 0 40 JIAB CC1(C)[C@H](n2oc(=O)n(-c3ccccc3)c2=O)N(c2ccccc2)C(=O)N1Cc1ccc(F)cc1 1249847 SSRVHBQUOLNZPR-QFIPXVFZSA-N 474.492 4.151 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 2074599 YCOQGRVTCDEGDD-UHFFFAOYSA-N 464.012 4.367 0 40 JIAB C[C@H](c1ccccc1)n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 2626921 YGXLEAFCURUXHN-QGZVFWFLSA-N 470.554 4.083 0 40 JIAB COc1ccc(C(=O)OCc2nc3ccccc3s2)cc1S(=O)(=O)N(C)Cc1ccccc1 2640851 MJAZICPNENNDJB-UHFFFAOYSA-N 482.583 4.483 0 40 JIAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2ccc(C)c(C)c2)cc1 2688417 MAHSAELGYNOWRN-RFBIWTDZSA-N 461.543 4.405 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3F)nc3c(c2=O)SCC3)cc1 2719883 VBHOENXDFCUCTN-UHFFFAOYSA-N 457.552 4.149 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3316334 UZBATBOFDGLCJL-UHFFFAOYSA-N 479.982 4.473 0 40 JIAB CC(C)CCn1nc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O 3364574 PNIXHFOTTBBYCO-UHFFFAOYSA-N 497.551 4.469 0 40 JIAB CCc1sc2nc(SCC(=O)Nc3cc(C)on3)n(-c3cccc(OC)c3)c(=O)c2c1C 3412366 XTVRCDMHJIOFRO-UHFFFAOYSA-N 470.576 4.354 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(OC)cc3OC)nnc2-c2ccncc2)cc1 6157255 YGLBJPIUKZXRRD-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC 8845465 MOZLZRKDHHGGEV-VWLOTQADSA-N 456.502 4.330 0 40 JIAB Cc1cc(C2=NN=C(Nc3cccc(S(=O)(=O)N(C)C)c3)SC2)c(C)n1Cc1cccs1 9111807 BYPNLLOXQLCULR-UHFFFAOYSA-N 487.676 4.384 0 40 JIAB CCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NC(C)(C)C)nnc1-c1cccnc1 9126323 QGGJVTKFGMLMLT-UHFFFAOYSA-N 466.611 4.171 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(-n2ccnc2)cc1 9200359 KEOYNBRULUQXKL-QGZVFWFLSA-N 464.522 4.303 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)Nc1nc(CN2CCCCC2)cs1 9222594 KRDBSIUVAJIBPQ-UHFFFAOYSA-N 465.604 4.206 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2coc3ccccc3c2=O)C1=O)c1ccc(Br)cc1 9233905 ZBNJZINXAKECMJ-GIJQJNRQSA-N 470.300 4.475 0 40 JIAB COC(=O)c1c(NC(=O)c2cccc(Oc3ccccc3)c2)sc2c1CCN(C(C)=O)C2 9383135 YJZWPQCDLQIQMZ-UHFFFAOYSA-N 450.516 4.484 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCCCC2)C1=O 9466248 RDPPUAUFHWXYGH-HHHXNRCGSA-N 465.569 4.430 0 40 JIAB CCn1c(S[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9548672 KSEVQRSUPXPZHO-NRFANRHFSA-N 484.578 4.315 0 40 JIAB COc1ccc(NC(=O)Cc2ccc3c(c2)CCC3)cc1NS(=O)(=O)c1ccc(F)cc1 9689694 OQCJTWUZFCEGNT-UHFFFAOYSA-N 454.523 4.305 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nnc3ccc(-c4ccc(Br)cc4)nn23)c1 9829118 NWTLKSVCFBNVMQ-UHFFFAOYSA-N 497.378 4.243 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCC3)c1)CC2 9882206 NXAICZWOLICRPC-UHFFFAOYSA-N 493.025 4.120 0 40 JIAB Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)n(-c2ccccc2)n1 9884904 JPJPZTCALQBILJ-ZDUSSCGKSA-N 465.604 4.334 0 40 JIAB CCS(=O)(=O)c1ccc(CC(=O)N(Cc2ccccn2)c2nc3c(F)cccc3s2)cc1 10253270 KMYXGPJCYURSOK-UHFFFAOYSA-N 469.563 4.400 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2F)c2ccccc2)cc1 10281113 BQMWJRIPPZLDPI-UHFFFAOYSA-N 488.606 4.079 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1 10441144 QMXGCAZGJVRTFQ-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCCCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 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JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN(C)Cc3ccc(OC)c(F)c3)cc2)cc1 13108580 BSUGJJLLSFLDGK-UHFFFAOYSA-N 451.498 4.166 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13561801 DSGOHXMHNTWIES-HXUWFJFHSA-N 459.520 4.144 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(F)cccc3F)C2)cc1Cl 13567110 RFXKAKFFTCADLI-CYBMUJFWSA-N 458.914 4.056 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1 13669025 QXUSEZOSEBRGLT-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)CC1 13681061 CEMUFEZAWASVFW-QGZVFWFLSA-N 484.449 4.114 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 13683201 WIKZEFMKLFHOFY-AWEZNQCLSA-N 487.405 4.191 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2CC)cc1 14122433 YDRSVTVDYMDFGK-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB COc1cc(C(=O)NCc2ccccc2OC(F)F)ccc1OCC(=O)Nc1ccc(F)cc1 14127310 XQBNYHWAGWKCPX-UHFFFAOYSA-N 474.435 4.383 0 40 JIAB O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc2c(c1)OCO2 14412646 OFGHFARZCZOHFI-UHFFFAOYSA-N 493.368 4.234 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccccc3)CC2)cc1 15350172 FFQFFWSUINIJKM-HHHXNRCGSA-N 454.574 4.195 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CN2C(=O)N[C@](C)(c3ccc(C)cc3)C2=O)cc1 16044779 UFIHQRYQFXKHCS-VAVYLYDRSA-N 496.567 4.149 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nc(=O)n3cccc(C)c3n2)sc2c1CCCCC2 16689564 ZZTWLJPUVZLZSN-AWEZNQCLSA-N 486.619 4.024 0 40 JIAB CC[C@H](C)N(CC(=O)Nc1cccc(C)c1C)C(=O)COC(=O)c1cc(C)n(C2CC2)c1C 16694595 MLMQARWOZFJGNA-KRWDZBQOSA-N 453.583 4.479 0 40 JIAB O=C(c1ccc(CCc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19367307 AMJDKHNECSTASD-LOYHVIPDSA-N 484.640 4.429 0 40 JIAB CC(C)Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 19940177 UMLCHMSXDVJNPZ-UHFFFAOYSA-N 455.628 4.033 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1 20019937 WCZNNNLYGQBDPF-KRWDZBQOSA-N 456.589 4.466 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 20483024 ZCSYTBRYPXDUTE-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB O=S(=O)(c1ccccc1)N(c1ccc(N2CCCCC2)c(F)c1)S(=O)(=O)c1ccccc1 20530068 ALIIRZYBLQMETD-UHFFFAOYSA-N 474.579 4.400 0 40 JIAB COc1c(C)cccc1C(=O)NC(=S)Nc1cc(C)c(I)c(C)c1 21595961 PGWXWLNXWAAEOD-UHFFFAOYSA-N 454.333 4.352 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)N(C2=CCCCC2)C2CC2)cc1OC 21981260 XITVEDCRRJPSBJ-UHFFFAOYSA-N 468.506 4.155 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)c1 22325390 LVWVVUKLINEECA-GASCZTMLSA-N 456.568 4.188 0 40 JIAB O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1 28580172 DAQXIQQNFTVSGR-UHFFFAOYSA-N 460.433 4.302 0 40 JIAB Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@H]3c1cccc(Cl)c1 32622085 DATLXUWLTGVRBO-QHCPKHFHSA-N 466.965 4.331 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4ccccc4)c4ccccc34)C2=O)o1 34847204 FPRXLTNTYIRUFU-BKUYFWCQSA-N 455.470 4.162 0 40 JIAB Cc1nc2c(C(=O)NCCCc3ccccc3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 35682976 NMMLGKAMSNKTMK-QFIPXVFZSA-N 488.613 4.129 0 40 JIAB COC(=O)CN[C@H](c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 35945861 ULTZXCSHLHRLJW-XMMPIXPASA-N 498.963 4.470 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974660 BECJMIRAOUTPAK-UHFFFAOYSA-N 491.972 4.416 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 57640779 UYXHQAWVMYPGGQ-REWPJTCUSA-N 478.622 4.217 0 40 JIAB CC(=O)Nc1ccc(-c2csc(NC(=O)C3(S(=O)(=O)c4ccc(C)cc4)CCC3)n2)cc1 58083050 GXTXBDVYJGKSPT-UHFFFAOYSA-N 469.588 4.412 0 40 JIAB Cc1nc([C@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1 58324479 LGAQQFAERHYQEU-JOCHJYFZSA-N 475.622 4.030 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)cc1OC 67217292 OTZCDFBVMYUNLL-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21 67218193 KNLNYYKOXZMCHF-UHFFFAOYSA-N 476.341 4.168 0 40 JIAB COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1OC 101248362 SNVNZNRCDXENJU-VXNXHJTFSA-N 494.931 4.417 0 40 JIAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1 216488070 FRQIATIRVCAWKF-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)cc1 222801991 VYGDJBJJZCYRIJ-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223218737 IBYKUWLTSZRBJV-RRPNLBNLSA-N 490.575 4.140 0 40 JIAB CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223460158 SDDMDESWCKEUFK-AREMUKBSSA-N 464.537 4.292 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223463610 GTPYCZGHNBBSLA-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 223716510 RMPMSJZBUXHPJI-YADHBBJMSA-N 454.983 4.451 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c(C)c1 224018420 DNKFMADHFUEOKL-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB CC(C)Sc1nnc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)s1 224070347 HEYOOIGIUCQKDH-UHFFFAOYSA-N 480.612 4.396 0 40 JIAB COc1ccc(CSCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1 224079376 SDFGHKQPZCJSJM-FQEVSTJZSA-N 454.636 4.447 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c2ccccc2O1 224257012 JMNADBFSESPJGW-IBGZPJMESA-N 450.988 4.305 0 40 JIAB CCOc1ccc(N(CCCC(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1 224891158 PVUPOUYHJBBOTK-UHFFFAOYSA-N 460.474 4.169 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 225401848 SURZQBLVUBOBEV-BJKOFHAPSA-N 489.626 4.421 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 225834284 DGKLQCYGGUBFCO-OAQYLSRUSA-N 467.031 4.334 0 40 JIAB COc1ccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccc(F)cc2)O3)cc1 257236237 HBHUSWUEZLBFSC-LJAQVGFWSA-N 491.559 4.469 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccnc(N4CCCC4)n3)CC2)C[C@@H]1Cc1ccccc1 257322811 WHMLOGGRVAFGGP-VWLOTQADSA-N 461.654 4.159 0 40 JIAB CCOc1cc(C(=O)O)ccc1[C@H]1C[C@@](C)(NC(=O)CCO)C[C@@H](c2cccc(Cl)c2)O1 257329128 XIPWMLLBEKATLI-IMSXRSKXSA-N 461.942 4.287 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3ccncc3c2)CC1 257339124 ZAHFECNURGDODY-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260843560 ZQHUFKVFVZWENB-FZKQIMNGSA-N 487.405 4.187 0 40 JIAB O=C(NCCCn1ccnc1)c1nc(-c2cnc(NCc3ccccc3)s2)n2ccccc12 306143984 YSPDFHOIZMRRTF-UHFFFAOYSA-N 457.563 4.087 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(C)c(C)c2)cc2cc(Br)ccc21 408579129 MXCCWULTJAANRA-HNNXBMFYSA-N 485.382 4.258 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408655589 HQYIPCMRQNSISB-MFRYECHYSA-N 487.339 4.324 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]21 408656542 FIAMEPUDHTWQDE-JRQSSSKMSA-N 487.339 4.491 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409151417 BFAHACZKQWLNJU-AWEZNQCLSA-N 468.859 4.456 0 40 JIAB CCOc1ccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1I 409236766 HBZBUYGHEMMCNL-GZTJUZNOSA-N 462.287 4.091 0 40 JIAB Cc1ccc(NC(=O)N(C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)c(OC[C@@H]2CCCO2)c1 517110377 FBKHEYYWLJQNDI-ICSRJNTNSA-N 482.499 4.475 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1OCCn1cc(C)cn1 585270574 FWSIAOGHJCIARY-HHHXNRCGSA-N 483.584 4.214 0 40 JIAB COc1cccc(OCC(=O)N2CCC3(CCCCc4ccccc4OCCN(C)C3)CC2)c1 643570592 KUGWJCWWMVOKKP-UHFFFAOYSA-N 466.622 4.420 0 40 JIAB CC[C@H](C)N(C)CCn1c(Cc2c[nH]c3ccccc23)nnc1N1CC[C@H](NC(=O)OC(C)(C)C)C1 1613412481 KAWRIUFPELXOJS-FPOVZHCZSA-N 495.672 4.184 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)O[C@H](C)C(=O)c4ccccc4)cc3C2=O)cc1 670107 ARTUCIMBQZXNQL-MRXNPFEDSA-N 471.465 4.092 0 40 JIAB COc1cccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)c1 687487 DCLQHMKPLOWHFD-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB Cc1cc(OCC(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)cc(C)c1Cl 1100660 HJWIGFFJVXTCDL-OAHLLOKOSA-N 462.999 4.433 0 40 JIAB CCCCOc1c(I)cc(/C=C2\N=C(c3ccco3)OC2=O)cc1OC 2087345 XLHLJIQZFNQDOH-UVTDQMKNSA-N 467.259 4.416 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2154113 LRBDFTCHXNSVFG-WIRVKHDMSA-N 465.546 4.383 0 40 JIAB biogenic CC(=O)Nc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2Cl)c1 2640054 MZNTXHOKEOUHLJ-UHFFFAOYSA-N 483.977 4.298 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(CCCOC(=O)c3ccco3)c3nc4ccccc4nc23)cc1 3227791 UURLITARWUNGHX-UHFFFAOYSA-N 490.541 4.148 0 40 JIAB O=C(c1oc2ccccc2c1COc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 3373579 AZOBDAGKXCLZTP-UHFFFAOYSA-N 476.554 4.159 0 40 JIAB COCCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)cc1Cl 3491253 ZLXDHBMQIHYBBX-UHFFFAOYSA-N 471.284 4.189 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(CNc3cccc(C)c3)n2)sc(C(C)=O)c1C 6089454 USGXBKGSIMVOAN-UHFFFAOYSA-N 487.607 4.205 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442302 QZYRVUAUHYZOJG-DHLKQENFSA-N 490.652 4.446 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)cc1 8850487 WNFKEYBRPUQIEG-HNNXBMFYSA-N 468.604 4.252 0 40 JIAB Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 8915265 OBAOWCRZOBCQSL-NRFANRHFSA-N 467.587 4.363 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2[C@H]2C=Cc3ccccc3N12 9009819 VWWWDFPKMRRLIM-POTDNYQPSA-N 497.982 4.407 0 40 JIAB O=C(Nc1nc2c(s1)CCC[C@H]2C(=O)NCCc1c[nH]c2ccccc12)c1ccc2c(c1)OCO2 9105106 VIFNQQVPPNXBLO-GOSISDBHSA-N 488.569 4.384 0 40 JIAB O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NN1C(=O)NC2(CCCCC2)C1=O 9166393 NQXKTJNJJITPOL-UHFFFAOYSA-N 476.558 4.387 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 9219537 WKLHTSDUTJOZDH-INIZCTEOSA-N 450.358 4.250 0 40 JIAB COc1cc(OC)c(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1Br 9260760 JJIQCZGNPYZKKJ-OVCLIPMQSA-N 496.155 4.322 0 40 JIAB O=C(COC(=O)CCC(=O)c1ccc(Cl)cc1)COC(=O)CCC(=O)c1ccc(Cl)cc1 9441201 BZMSJRHEUYWYHX-UHFFFAOYSA-N 479.312 4.275 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3ccc(I)cc3)N2C1=O 9461602 NLXYREXUJZDWIU-HOCLYGCPSA-N 484.359 4.282 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)nnc2N2CCCCC2)cc1 9468615 ULGZIXHRMJBHLE-IBGZPJMESA-N 490.633 4.422 0 40 JIAB Cc1ccc(Cl)cc1N1C[C@@H](C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519256 IGNFPIPYRKBLHM-PYUISTEWSA-N 475.980 4.360 0 40 JIAB Cc1ccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3cc(Cl)ccc3C)n(C)c2=O)cc1 9519266 OONOVCGBSMQFCL-INIZCTEOSA-N 463.969 4.003 0 40 JIAB C[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)C(=O)NCc1ccccc1 9788931 SHCAOXXFAPBOOT-HNNXBMFYSA-N 453.951 4.488 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)cc1 9883260 VRICHUJGNLIGTJ-UHFFFAOYSA-N 467.587 4.454 0 40 JIAB COc1ccc(-c2nc(COC(=O)c3cc(OC)c(OC)cc3NC(C)=O)cs2)cc1OC 9922982 RGGMUZJZKPLFDB-UHFFFAOYSA-N 472.519 4.160 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)nnc1-c1ccco1 9951272 CQCUOWZHNPPKAL-UHFFFAOYSA-N 475.574 4.261 0 40 JIAB O=C(Nc1c(-c2ccccc2)nc2sccn12)c1cccc(S(=O)(=O)N2CCCC2)c1 9968956 AWDAPGVTROOYML-UHFFFAOYSA-N 452.561 4.100 0 40 JIAB CC(C)(C)C(=O)NCc1ccc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)s1 10028468 MPUKTRSDOSALJM-UHFFFAOYSA-N 455.609 4.374 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)cs1 10805656 XMHTYLRMOSVCKQ-JOCHJYFZSA-N 456.474 4.073 0 40 JIAB O=C(CNC(=O)c1ccc2nc(-n3cccc3)sc2c1)Nc1ccc(OC(F)(F)F)cc1 12323464 YZXQIQZRMCSHRF-UHFFFAOYSA-N 460.437 4.354 0 40 JIAB Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1 12414605 YNYCZUYFGCSQSS-UHFFFAOYSA-N 498.608 4.376 0 40 JIAB Cc1ccc(C)c(-c2csc(NC(=O)CSc3n[nH]c(=O)n3CCc3ccccc3)n2)c1 12616688 XHVALVRWRITFMN-UHFFFAOYSA-N 465.604 4.285 0 40 JIAB CCCNC(=O)[C@@H](C)NC(=O)Cc1sc(Nc2ccccc2OC)nc1-c1ccccc1 12638232 QEJZNCCHELPKLP-MRXNPFEDSA-N 452.580 4.136 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)NCCc2ccccn2)cc1OC 12638327 SNUAUTYBAWCMCA-WYMLVPIESA-N 454.530 4.324 0 40 JIAB COc1ccccc1NC(=O)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 12709680 WECULXPSFNUMDY-UHFFFAOYSA-N 474.517 4.183 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)C[C@H]2Oc3ccccc3NC2=O)cs1 12823749 SPLFQDZEHLHJKN-GOSISDBHSA-N 489.347 4.414 0 40 JIAB C[C@H](NCc1ccccc1CN1CCOCC1)c1nc2scc(-c3cccs3)c2c(=O)[nH]1 12904893 WCURZDAZZZFNNG-INIZCTEOSA-N 466.632 4.396 0 40 JIAB COc1ccc(C)cc1CN(C)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 12914024 PJIKYIYTGZRSCO-UHFFFAOYSA-N 457.574 4.169 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12976175 XCQZVWOTCZWENR-UHFFFAOYSA-N 466.340 4.082 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)c(C)c1 12976196 LMJYABVOCZOQBB-UHFFFAOYSA-N 487.025 4.241 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)Cn3cc(C(F)(F)F)ccc3=O)cs2)cc1OC 13070934 WJUFAPIUZVHECB-UHFFFAOYSA-N 468.453 4.141 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)Oc3ccccc3OC)c2)cc1 13108989 WMZBOVPXPFENDM-UHFFFAOYSA-N 455.532 4.447 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499101 DFSPRESIXFLZCZ-VWLOTQADSA-N 474.609 4.177 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccc(C)cc2)cc1 13612256 PBKJSBAGRGEWBE-UHFFFAOYSA-N 489.707 4.150 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686542 FJXDGSJDLYXHTM-RUZDIDTESA-N 493.629 4.417 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13856073 BYEXFDFSTFLUGE-UABDEGSLSA-N 487.596 4.452 0 40 JIAB Cc1ccc(-c2noc(CN(C)C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 13957846 UHYMQMGWFQLYBX-HSZRJFAPSA-N 490.585 4.010 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cnn(-c3ccccc3)c2)c1 14021957 XWSJTOYWULRDNT-UHFFFAOYSA-N 498.967 4.420 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3CN(C)C3CCCCC3)CC2)cc1 14200173 MCQIRVIIXSQLRM-UHFFFAOYSA-N 499.677 4.499 0 40 JIAB CCCCN(C(=O)CSc1nc(-c2cccs2)nc2ccccc12)[C@@H]1CCS(=O)(=O)C1 14246639 XMEVWHZICSOXEK-MRXNPFEDSA-N 475.661 4.266 0 40 JIAB COc1ccc([C@@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2nnnn2-c2ccccc2)cc1 14608019 KUDJUFITFOPFLH-DEOSSOPVSA-N 497.584 4.499 0 40 JIAB CCOCCCNC(=O)c1c(NC(=O)c2nc(SCC)ncc2Cl)sc2c1CCC2 16750218 BQFXMBBRUUHTSM-UHFFFAOYSA-N 469.032 4.201 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2C1=O 18039362 LZAXKKCICSLXPI-UHFFFAOYSA-N 476.360 4.346 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1cccc2ccccc12 19818554 UYMVOHLQGWYNTO-BJKOFHAPSA-N 457.530 4.341 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 19820742 GATMMZMBRFBJLL-DQEYMECFSA-N 485.540 4.109 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(Cc4ccc(OCC)cc4)CC3)C2=O)cc1 19890318 YMPCNYNZHCRYMM-VWLOTQADSA-N 450.579 4.461 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCCc3ccc(OC(C)C)cc3)CC2)c1 20456567 ROUDSVPUBANVTJ-UHFFFAOYSA-N 472.651 4.073 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccccc1-n1ccnc1)c1cc(Cl)ccc1Cl 20485336 SMYMUYSXZLIENO-UHFFFAOYSA-N 481.405 4.042 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3F)cc2)CC1 21579997 SBCDXHVHUWUZGP-UHFFFAOYSA-N 497.954 4.468 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431577 FMIQPXQMEYZONY-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB CC(=O)NCc1ccc(-c2nc(NC(=O)CSCc3c(C)noc3C)sc2C)s1 23151193 GJWAXMXFYXOZOI-UHFFFAOYSA-N 450.611 4.293 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 23652200 WZTXAWSECPJWBX-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C(C)C 24769544 PKCIGSCNVDJMIK-IBGZPJMESA-N 457.983 4.039 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1ccnn1Cc1ccc(C(F)(F)F)cc1 24990364 PJQUQGVOSHSWQG-UHFFFAOYSA-N 497.403 4.205 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 26118330 VXKSLBZPGDUOBR-UHFFFAOYSA-N 464.609 4.099 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 26118496 CWVYOZARRIWFLM-UHFFFAOYSA-N 453.029 4.413 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1COC(=O)c1cccc(N2C(=O)CCC2=O)c1 26466961 CQJMCAZIZPXJLY-UHFFFAOYSA-N 455.463 4.228 0 40 JIAB CCOC(=O)C1=C(CN2CCN(Cc3ccccc3Cl)CC2)N(CC)C(=O)N[C@@H]1c1ccccc1 28631969 JEMOGBHPSHODFR-RUZDIDTESA-N 497.039 4.061 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 29979160 ZFVJABGLQNZHSL-AREMUKBSSA-N 488.569 4.073 0 40 JIAB O=C(Nc1ccc(SC(F)F)cc1)c1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 30445709 SJFRUMUMWGNRGT-UHFFFAOYSA-N 490.513 4.224 0 40 JIAB Cc1cc(NC(=O)c2oc3ccccc3c2COc2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 32736045 QAFSTXFYMXONPG-KRWDZBQOSA-N 465.531 4.129 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(Cc3nc(-c4ccc(F)cc4)no3)C2=O)cc1C 32736684 POLQNKSELTWVSM-AREMUKBSSA-N 456.477 4.488 0 40 JIAB COC(=O)c1cn(C)c(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1C(=O)OC 32926304 AGZQYBPTDKLLRD-UHFFFAOYSA-N 478.526 4.219 0 40 JIAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(OC)cc4)c3)nn12 33399721 PQYJQJJOXXQHMJ-XYOKQWHBSA-N 478.603 4.259 0 40 JIAB CCc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2CC)cc1 33601034 SIEYVIVSHSWUEX-HNNXBMFYSA-N 454.552 4.429 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 33665524 VWBDAIDVIJWGOX-PFBJBMPXSA-N 479.580 4.171 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3Cl)C2)cc1OC 35078376 RENGBYLWJUVWRC-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB Cc1ccc(-c2nc3c(c(=O)n2CC(=O)NCc2ccccc2)CCN(Cc2ccccc2)C3)cc1 35456369 GCQNZOYFCUFXMI-UHFFFAOYSA-N 478.596 4.093 0 40 JIAB CCOC(=O)c1c(NC(=O)c2sc3ncn(CCCOC)c(=O)c3c2C)sc2c1CCCC2 35672916 GEYIKKKMRIFPLG-UHFFFAOYSA-N 489.619 4.172 0 40 JIAB COc1ccc2c(C(=O)CN3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c[nH]c2c1 35840393 ARXCKGOHBCGCFS-AREMUKBSSA-N 479.536 4.255 0 40 JIAB Cc1cc(C(F)(F)F)nc(-n2nc(-c3cn(C)nc3C)c(Cl)c2-c2cn(C)nc2C)n1 36611615 DKGMYFJVEHKPAV-UHFFFAOYSA-N 450.856 4.061 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(C)C(=S)N3CC(=O)OC)cn(Cc3ccccc3Cl)c12 39556684 KPJVCBONSKPXHX-MTJSOVHGSA-N 482.005 4.478 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 40205441 BSAGTKGJHCSTKJ-UGUVDVTISA-N 474.607 4.423 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(C)c(C)c3)nnc2c1-c1ccc(OC)c(OC)c1 40372676 JGSMWOQSEAMQDT-UHFFFAOYSA-N 461.522 4.132 0 40 JIAB CCOC(=O)CN(Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S)C1CC1 58162799 UXYKTSREAQGFJA-UHFFFAOYSA-N 461.547 4.468 0 40 JIAB COC(=O)c1cc(S(=O)(=O)Nc2ccc(Sc3nc(C)cs3)cc2C)ccc1O 58172736 BTEZNHHFUFTAFU-UHFFFAOYSA-N 450.563 4.204 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cc(O)c(OCc3cccc(Cl)c3)cn1)CC2 61721239 XGGJVSZPUKULTH-UHFFFAOYSA-N 454.910 4.235 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CNC2(c3ccc(Br)cc3)CCC2)c1 62573839 QNDAMWBYAQOAOE-UHFFFAOYSA-N 494.455 4.087 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(F)cc1Cl 67689470 LKIXIFDZLPBGAQ-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)c1ccc(Oc2cccc(Br)c2)nc1 71853523 OQDFNDMYDPUYSC-INIZCTEOSA-N 464.385 4.066 0 40 JIAB CC(C)C[C@@H](C)N(c1ccc2[nH]ccc2c1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 95946630 DDHGRRVVMCXQBA-QGZVFWFLSA-N 475.636 4.239 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 101175617 BSAGTKGJHCSTKJ-GDKPVDCVSA-N 474.607 4.423 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1 223645399 BSJVZLKWLQVELM-UHFFFAOYSA-N 466.603 4.251 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(CS(=O)(=O)N2CCCC2)cc1 223831699 KLZFRKYOEQQLKP-UHFFFAOYSA-N 474.633 4.008 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1Cl 223997437 LTSJUUKLEWFQHG-AWEZNQCLSA-N 483.790 4.043 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 224013662 MDNNCQNLQPLQLO-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB Cc1cc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)ccc1Br 224351845 CNIXWCOTNBRZBH-UHFFFAOYSA-N 487.788 4.316 0 40 JIAB Cc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 224873020 CYQDIFDCJGKVPC-ZDUSSCGKSA-N 450.973 4.100 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)cc1NS(C)(=O)=O 225473091 HWUZUEZYMJENFA-FCHUYYIVSA-N 485.635 4.021 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 226399599 FVXXWBXYTCBORZ-PTROGCMSSA-N 462.933 4.006 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN2C(=O)C(C)(C)NC(=O)c2ccccc2)n1 257202276 ALCYJDZESQZIIW-JOCHJYFZSA-N 457.578 4.082 0 40 JIAB CCN([C@H]1CCOC2(CCN(Cc3cccc(-c4ccccc4F)c3)CC2)C1)S(C)(=O)=O 257236411 HCAQFNMODDBFPU-QFIPXVFZSA-N 460.615 4.288 0 40 JIAB O=C(c1cccc(OCc2cccc(F)c2)c1)N1CCOC[C@@H](Cc2ccc3nccn3c2)C1 257325493 WTDOTGGEQODLOS-QFIPXVFZSA-N 459.521 4.384 0 40 JIAB CC[C@@H](C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2)N(c1cccc(OC)c1)S(C)(=O)=O 260935015 OASNSSIZRMACIJ-RPWUZVMVSA-N 458.624 4.386 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)c2ccc3ccccc3c2)cc1 408584688 TULIMWHKLMMVFW-QGZVFWFLSA-N 454.548 4.102 0 40 JIAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 408600084 TZXTZOKKRNKKCD-HZHRSRAPSA-N 495.601 4.233 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)ccc3OC)cc2)c1 408601027 DRNNUDSFXNXJHG-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408655588 HQYIPCMRQNSISB-FJAKRLOMSA-N 487.339 4.324 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408661949 OYZWQQUETSHGDJ-IRXDYDNUSA-N 473.312 4.245 0 40 JIAB CN(Cc1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)S(C)(=O)=O 408703621 USBVODAMNNMZPA-UHFFFAOYSA-N 451.759 4.056 0 40 JIAB O=C(COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)Nc1cccc(Cl)c1 408764046 ICRQZZUTTKOISE-CIAFOILYSA-N 461.930 4.128 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(I)cc(OC)c3O)S2)cc1 408771608 JRYGZIZIUWKNMF-QHVUTBCBSA-N 482.343 4.167 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1Oc1nc(Cl)ncc1F 409166756 FUNVVBRYOXESCK-LZYBPNLTSA-N 495.916 4.448 0 40 JIAB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)o1 409245086 NDWBGHZUPWPHMI-FYJGNVAPSA-N 492.509 4.417 0 40 JIAB O=C(Nc1ccccc1)NC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc4c(c3)Cc3ccccc3-4)C2)CC1 508343119 XKFGVAFIHKLNRT-QFIPXVFZSA-N 494.595 4.423 0 40 JIAB COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1c(O)c(C(C)=O)cc([C@H]2OCc3cnc(C)c(O)c32)c1O 524734835 QUZRWHKAUDQVAP-YHAMSUFESA-N 499.466 4.302 0 40 JIAB CCc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)Cn1cc(C(F)(F)F)cn1)CCOCCO2 643573667 HPAXYMCRFQTYQE-UHFFFAOYSA-N 487.522 4.493 0 40 JIAB CC1(C)CCCN(CC(=O)N2CCC[C@H](CO)C2)Cc2cccnc2Oc2ccccc2OC1 643575593 MTQQLGRTOUAHJJ-NRFANRHFSA-N 467.610 4.106 0 40 JIAB CC1(C)COCCC[C@H]2CN(CCCc3ccccc3)CC[C@H]2CC(=O)N(CC2CC2)C[C@@H]1O 1534604455 LMYXDQHPHPGYHI-QKDODKLFSA-N 470.698 4.384 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 645751 NKKYHFAKFOOSAJ-SFHVURJKSA-N 477.405 4.265 0 40 JIAB biogenic,in-vitro COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc3ccccc3c2)n1C 786232 OQYVUMUZXWMKSP-UHFFFAOYSA-N 462.531 4.065 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(-c3ccccc3Br)o2)c1 862444 WCDIUDYWERJURA-UHFFFAOYSA-N 450.314 4.247 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2C)c(OC)c1 896651 CFJRUASLKQJBJI-UHFFFAOYSA-N 450.520 4.089 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc([C@H]4CCCN(C(=O)CCc5ccccc5)C4)[nH]c32)cc1 1334422 VDQVPBSMPPIUDY-QFIPXVFZSA-N 498.631 4.199 0 40 JIAB CC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O)C(=O)O 2120141 NEWZXGPPIJGMLE-FQEVSTJZSA-N 451.450 4.484 0 40 JIAB biogenic CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1C[C@@]3(C)CC 2393455 ZPOCHMNILPAXAD-HHHXNRCGSA-N 488.613 4.485 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1OC 2965463 MFRCOSLDOZACKV-WOJBJXKFSA-N 450.564 4.460 0 40 JIAB Cc1ccc(CSc2nc3ccccc3c(=O)n2-c2ccc(C(=O)N3CCOCC3)cc2)cc1 3052201 GOINHGOYJSTMDZ-UHFFFAOYSA-N 471.582 4.459 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 3217441 GNBPJUMNYBCRDY-OAQYLSRUSA-N 489.641 4.221 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccccc1OCc1ccc(F)cc1 3315186 KEUKAOAYGLVPSM-UHFFFAOYSA-N 454.523 4.442 0 40 JIAB COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C 3656402 BXPLERLAOZCPCS-NRFANRHFSA-N 462.502 4.268 0 40 JIAB biogenic CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=S)NCCCN(C)C)cc2c1 6196669 HPCFPFJOGSRYEJ-UHFFFAOYSA-N 466.651 4.064 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2CC)nc1C 6878464 OQYDTZKAODTKAM-UHFFFAOYSA-N 497.602 4.496 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 8589868 XFBORMYXNVJFHJ-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Cn1cnc3sc(-c4ccccc4)c(C)c3c1=O)CC2 8752588 VTEQKYCQUYBKNS-UHFFFAOYSA-N 475.570 4.036 0 40 JIAB O=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(Br)c(O)c(Br)c2)N1 8762910 BQZNNKBCIMLNHM-HUUCEWRRSA-N 466.129 4.087 0 40 JIAB biogenic O=c1cccc2n1C[C@@H]1C[C@H]2CN(CCOc2ccc(-c3n[nH]cc3-c3ccccc3)c(O)c2)C1 8791878 IMWMUPXTXHAHKK-CTNGQTDRSA-N 468.557 4.109 0 40 JIAB biogenic CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NC3CCCCCC3)cs2)c1 8850004 DBUMSTXKYILOBI-UHFFFAOYSA-N 460.625 4.214 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@@H](C)c3ccc(-c4ccccc4)cc3)C2=O)cc1 8889920 SGFZPFHFOFSASK-XRHLQHRESA-N 457.530 4.007 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 8916123 OCQROWCOBGKSMM-LPHOPBHVSA-N 453.963 4.079 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 8917170 YOERZAZLECZZRF-UHFFFAOYSA-N 455.845 4.375 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cc(F)ccc3F)nc2N)cc1 9152108 IKNHXRKTRQXHOQ-UHFFFAOYSA-N 478.546 4.024 0 40 JIAB Cc1ccc([C@H](NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 9219055 AAQWRLURFNLTAY-QFIPXVFZSA-N 491.034 4.250 0 40 JIAB CCc1c(C)sc2nc(-c3ccc(C(=O)OCC(=O)N4CCc5ccccc54)cc3)[nH]c(=O)c12 9222634 GSPHVMXAVKQROL-UHFFFAOYSA-N 473.554 4.269 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc3c(c2)CCCC3)n1C 9261579 LBPSSIFIADOSHE-UHFFFAOYSA-N 452.580 4.321 0 40 JIAB CCCn1c(SCC(=O)N(C)Cc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc2c1=O 9398947 ZGHVYXDZRXAEDG-UHFFFAOYSA-N 475.998 4.228 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@@](=O)C2)c1ccc(Br)cc1 9413544 ZOQADPCFQXRGPY-AREMUKBSSA-N 450.745 4.303 0 40 JIAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccccc1Oc1ccccc1 9491684 MCFLOKIYMKSUEX-UHFFFAOYSA-N 468.579 4.212 0 40 JIAB CN(Cc1ccc2ccccc2c1)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 9670704 AIKGAUWXNYVDMM-UHFFFAOYSA-N 494.613 4.060 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)C3CCCCC3)sc2N2C[C@@H](C)O[C@H](C)C2)cc1 9684824 IUGJGFUULWGZPJ-IAGOWNOFSA-N 498.692 4.004 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N[C@@H](C)c3ccco3)nc2c1 9689940 QTULMBIRCIHYGJ-AWEZNQCLSA-N 487.559 4.200 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 9730149 WHKGUNXSPFAOFC-UHFFFAOYSA-N 467.551 4.142 0 40 JIAB Cc1cc(C(=O)CSc2nnc(NC3CC3)s2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9815835 KINAJHDACUOAKF-UHFFFAOYSA-N 494.646 4.293 0 40 JIAB COc1cccc(N2C(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)N(Cc3cccnc3)C2=O)c1 9933969 PHVBXVYPLYDLFB-NRFANRHFSA-N 464.909 4.110 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)no1 9986415 GHIQFOHQSVDHAU-UHFFFAOYSA-N 453.545 4.419 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)NCC(C)C)ccc1NS(=O)(=O)c1ccccc1 10369960 IOZYVKKPLLLXHU-UHFFFAOYSA-N 465.575 4.434 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 11363682 QDZBVABUXMOQNR-FQEVSTJZSA-N 451.592 4.105 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC[C@H](c1ccco1)N1CCCC1 11558201 KBIRXBDSLVJPRC-UYAOXDASSA-N 452.382 4.294 0 40 JIAB CCN(Cn1nc(-c2ccc(Cl)cc2)n(-c2cccc(C)c2)c1=S)[C@@H]1CCS(=O)(=O)C1 12555814 CKTXZLKQEPYYMP-HXUWFJFHSA-N 477.055 4.499 0 40 JIAB Cc1ccc(-n2c(SCC(=O)NCCc3cccc(Cl)c3)nnc2N2CCCC2)cc1 12632975 HTUCIDUVTIAGNO-UHFFFAOYSA-N 456.015 4.280 0 40 JIAB O=C(CN(Cc1ccc2c(c1)OCO2)C1CCCC1)Nc1ccccc1I 12748094 ZVFNNQMURZTYKW-UHFFFAOYSA-N 478.330 4.403 0 40 JIAB CC(C)C(=O)Nc1cccc(CNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1 12754266 OUIUDCDMRDGCNA-UHFFFAOYSA-N 457.577 4.073 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3C(=O)NCCc3ccccc3)n2)cc1 12769745 YJTXZVOPYYSTAH-UHFFFAOYSA-N 487.585 4.184 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 12927020 MPUZIJQSBMZRHT-HNAYVOBHSA-N 451.013 4.094 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NC2CCCCC2)C(=O)CCCC(=O)Nc2ccccn2)c1 13027479 CNCLNHZXTYYTHI-UHFFFAOYSA-N 450.583 4.289 0 40 JIAB CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(=O)N(CC(C)C)CC(C)C)c1 13131431 DBJASXBUFXBCEC-UHFFFAOYSA-N 491.606 4.150 0 40 JIAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506094 PHRGVKQAUMSSQJ-DEOSSOPVSA-N 493.585 4.107 0 40 JIAB O=C(NCC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506150 SNZVUIMTFAWVAF-DEOSSOPVSA-N 479.577 4.450 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13678764 SUSWOHGIDTYTBK-QFIPXVFZSA-N 472.950 4.334 0 40 JIAB Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 13680894 QGDBDCDLCVCUHN-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB O=C(CSc1nnc(SCC(=O)Nc2ccc(Cl)cn2)s1)Nc1ccc(Cl)cn1 13945453 KZDXESIOAUGVDH-UHFFFAOYSA-N 487.419 4.097 0 40 JIAB COc1cc(OC)c(OC)cc1CNC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12 14523353 ABAUAHSWZZZUOT-UHFFFAOYSA-N 451.454 4.293 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 16038325 FXFFZFRMQMZOEJ-POTDNYQPSA-N 479.536 4.074 0 40 JIAB Cc1nc(-c2cccc(N[C@@H](C)C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2)cs1 16091305 ZZCWZQBBOIVUDW-HNNXBMFYSA-N 458.609 4.116 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccs2)cc1 16694797 XSRVPUFLSOXVRJ-UHFFFAOYSA-N 486.493 4.489 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccncc2)n2nc(SCc3ccccc3)nc2N1 17243297 LHMQSNTUFCDWAC-OAQYLSRUSA-N 455.547 4.288 0 40 JIAB Cc1cccc(CCN(Cc2cc3cc(C)cc(C)c3[nH]c2=O)Cc2nnnn2Cc2ccco2)c1 19234882 UZUBRIZJWIYSMS-UHFFFAOYSA-N 482.588 4.326 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1OC 20040432 HQGFMTLRBUBBKJ-SFHVURJKSA-N 486.565 4.224 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccccn2)CC1 20735916 XOMMEEQIOINHIF-AREMUKBSSA-N 456.546 4.085 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)NCCCc3ccccc3)c2n1 21655032 BEHHFNHIWDJPEY-UHFFFAOYSA-N 493.567 4.479 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(OC)c(Cl)c1 22248785 WKHFXUVBIOKPOW-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB COc1cc(C(=O)NCc2ccc(Cl)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253289 ABNUKYMXCYYABY-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2C)S(=O)(=O)c2ccc(C)cc2)cc1 22430271 NXUNVFFOEWKBKC-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 22515530 AOBDUFYZZVYXEC-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB CCOC(=O)c1c(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)sc2c1CCCC2 22520407 KASKPOOIBUGGSU-UHFFFAOYSA-N 462.593 4.040 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccccc1-n1ccnc1C 22529992 BVJIKKWEJHPHJM-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1 22540025 DHSNNOROFJXEAY-LEWJYISDSA-N 458.624 4.207 0 40 JIAB O=C(c1ccco1)N1CCN([C@H](c2ccc(F)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22852269 ZZPSPAFOCAWPNE-LJQANCHMSA-N 493.520 4.036 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CN1CCc3cc(OC)c(OC)cc3[C@H]1c1ccccc1)C2=O 23882134 YYOCHNCJWRZXKN-RVSWETABSA-N 477.605 4.500 0 40 JIAB Cc1ccc(NC(=O)CSC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 24117740 CIDFYFUTBDZSCX-UHFFFAOYSA-N 496.654 4.477 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)COc3ccccc3OC)cc2)c1C(F)(F)F 24948596 ZJXPCKOHCVHDNQ-UHFFFAOYSA-N 463.412 4.094 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(N2CCCC2)cc1C)S(=O)(=O)c1cccs1 24986589 KGMLSTCLGZOHPC-UHFFFAOYSA-N 485.631 4.499 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCCC2)ccc1Cl 25053030 WMKINBTXEHWVNA-UHFFFAOYSA-N 494.013 4.010 0 40 JIAB O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 25062011 AOKYZDVIOKMLNB-JIPXPUAJSA-N 485.565 4.096 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCN(c3ccccn3)C[C@@H]12 25184453 FDKNVVGJYKWZAB-BVAGGSTKSA-N 457.965 4.395 0 40 JIAB COc1cc(CCC(=O)Nc2nc3c(s2)CCN(Cc2ccccc2)C3)cc(OC)c1OC 25356159 ZOOAVOZQKYSNTN-UHFFFAOYSA-N 467.591 4.299 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 27021383 LWQNTWFGDNEYRB-UHFFFAOYSA-N 455.605 4.075 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)N1CCCC1 27571089 PVERPYPGUSAQLE-ZMBOMQSUSA-N 481.681 4.306 0 40 JIAB COc1cccc(-c2nc(C(=O)N(C)Cc3ccc(C(=O)NCC(F)(F)F)cc3)cs2)c1OC 29075387 YHGHRVGSRQHYTC-UHFFFAOYSA-N 493.507 4.392 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)ccc1-c1cc2ccccc2oc1=O 32127345 LNKMUKGXLNDYQC-UHFFFAOYSA-N 474.494 4.324 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2c3ccccc3Oc3ccccc32)s1 32882434 CLIXWHYAOFCXKG-UHFFFAOYSA-N 456.589 4.333 0 40 JIAB CCOc1cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc(I)c1OC 33627499 MTCLWIQWBGWVJP-UHFFFAOYSA-N 474.678 4.392 0 40 JIAB COc1ccc2cc([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccs3)c(=O)[nH]c2c1 35313761 AADTZAYENOMQJG-XMMPIXPASA-N 476.554 4.403 0 40 JIAB CCc1ccccc1NC(=O)Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O 35590679 OKXNPGJBSOTRIB-UHFFFAOYSA-N 477.565 4.460 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCN(c3ccccc3)CC1)CC2 36447657 IHJHHNOFAQUKMH-HHHXNRCGSA-N 477.630 4.062 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)NCc3cn4cc(Cl)ccc4n3)c2)c1 40050725 POXVMCPVWKSOPN-UHFFFAOYSA-N 468.966 4.335 0 40 JIAB COCCCn1c(=S)[nH]c2cc(C(=O)Nc3nc4ccccc4n3C(C)(C)C)ccc2c1=O 58357313 AEOFVMQRNZAKEI-UHFFFAOYSA-N 465.579 4.453 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)c1 64985920 MHJIJOBTNHZCOK-XMMPIXPASA-N 464.543 4.101 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(C)cc3C)Oc3cc(C)ccc32)cc1 64986352 JEQZPRWHXGKKRJ-DEOSSOPVSA-N 466.559 4.215 0 40 JIAB O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CCN(c2ccccc2F)CC1 67262578 FJAMDQHHIIEVAD-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB O=C(CCn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)NCCc1ccccc1 85876825 MPIAELDPFVAIPF-UHFFFAOYSA-N 462.553 4.323 0 40 JIAB biogenic O=C(Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)Cn2c3cccc2=O)cc1)c1cccc2ccccc12 100820017 KXCGQOXEEVZAJF-FPOVZHCZSA-N 499.592 4.062 0 40 JIAB O=C1c2ccccc2C(=O)C1NNc1c(Br)cc(Br)cc1Br 101055501 DZMLTYXGFBFQBZ-UHFFFAOYSA-N 488.961 4.338 0 40 JIAB CCOC(=O)[C@H]1[C@H]2NC(=S)N(Cc3ccc(OC)cc3)[C@@]1(C)Oc1ccc(Br)cc12 102906846 XCXVFBQNIWRZEC-DXIQSLLYSA-N 491.407 4.177 0 40 JIAB CCOc1ccccc1CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 113946129 UHJLBTSMJMUQGK-HSZRJFAPSA-N 486.977 4.011 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)cc1C 138639099 UCEWSDCYGSDRKM-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccccc1Cl 222526893 HMUMPLHORWVMOM-JOCHJYFZSA-N 454.929 4.244 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc(OC)c(OC)c1 222532110 WZZUVGWITWMSQH-DEOSSOPVSA-N 478.564 4.162 0 40 JIAB CCCNS(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222871065 ZECBGUGDRODWGN-OAHLLOKOSA-N 465.413 4.048 0 40 JIAB CC[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223164122 NIVBOGPVGNRCBB-HXUWFJFHSA-N 499.460 4.403 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223367975 YJZMNYSUUSNMMK-PKTZIBPZSA-N 458.543 4.425 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1C(C)C 223469481 RCJBMSBQQIIIQO-UHFFFAOYSA-N 496.651 4.111 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)cc1C 223886359 PVBNOZIOKYYWIZ-KRWDZBQOSA-N 465.000 4.490 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)cc1 224491456 QBVYSTYNRAYDFZ-QHCPKHFHSA-N 488.650 4.004 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1cc(C)cc(C)c1 224534932 XYBKFHYXAHAZJD-UHFFFAOYSA-N 454.548 4.181 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 224677266 PSXNSURQWDTCBI-QHCPKHFHSA-N 478.058 4.187 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(C)(=O)=O 225045313 RCENXLURVOPSHW-VWLOTQADSA-N 499.677 4.017 0 40 JIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 225062277 FLCMKNUQCBBATP-SFHVURJKSA-N 461.400 4.122 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1NC(C)=O 225311609 AFWUKDAZRLLWKL-RPBOFIJWSA-N 484.585 4.411 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 225372209 DDZJYNZEGOWACN-SANMLTNESA-N 482.621 4.381 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2 225545479 DADSYMVFXOZHPE-XMMPIXPASA-N 458.558 4.042 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c1C 225610490 MOQKXBMNHOPWHQ-RPBOFIJWSA-N 495.624 4.287 0 40 JIAB COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)N(C[C@H]2CCCO2)[C@@H]1c1ccc(C)cc1 245227890 XNKGFLZXLXPLSX-YQIMAOPZSA-N 479.573 4.355 0 40 JIAB CCc1nccn1CCCOc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OC 257239058 HNTPLHZVVATSFW-UHFFFAOYSA-N 497.611 4.468 0 40 JIAB CC[C@H](C(=O)N1CCC[C@@](COc2ccccc2)(CC(=O)N2CCN(C)CC2)C1)c1ccccc1 257244281 IKQZVXAKOFSGON-LITSAYRRSA-N 477.649 4.032 0 40 JIAB CNC(=O)c1cccc([C@@H]2CN(Cc3cccc(-c4ccccc4OC)c3)CCN2C(C)=O)c1 257325348 WSOPCVQTDUFOPG-SANMLTNESA-N 457.574 4.127 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CCCN(C(=O)c2ccc(C(F)(F)F)cc2)C1)N1CCOCC1 257326195 WWFHIBSHLQBALX-VWLOTQADSA-N 490.522 4.256 0 40 JIAB COc1ccccc1NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(F)cc2)cc2cc(Cl)ccc21 408575574 FCAAOFPPVVMRNV-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccccc2)cc1 408611087 QETTZJBBPVJNMD-NRFANRHFSA-N 466.603 4.024 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408642852 FIWWPKXLMBQRIT-CNDZOEFASA-N 450.922 4.086 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408662176 MSMCTNREIXOJJM-SAZVYFARSA-N 492.959 4.309 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 408700371 DTWVCAZPLPSNQQ-UHFFFAOYSA-N 483.634 4.438 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)cc1 408749881 JUFMQGRHYDKKDV-WJWAULOUSA-N 491.594 4.347 0 40 JIAB CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br 409093895 BOEMTWBKIXPURD-OTIXFSKASA-N 493.173 4.208 0 40 JIAB O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 409133362 SRTUFRRPUSRFNW-UHFFFAOYSA-N 491.385 4.251 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1 409133454 LUYIGCHXSAHZFT-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(C)cc2)n1C 409135123 PYYLRDGDGYFGGZ-CQSZACIVSA-N 473.986 4.007 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)ccc1Cl 409269464 JQTAGDVYLOGKPG-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 409343477 GYRRWEPHEAWDHP-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)n2C)cc1 409364015 KRPPHZYMZDSVKK-UHFFFAOYSA-N 482.606 4.215 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O)N1CCCCC1 409379017 UDKFHJIVHRQETD-ATVHPVEESA-N 468.560 4.356 0 40 JIAB O[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCn3cccn3)cc2)CC1 585274566 WTUCTLMOVVQWSN-AREMUKBSSA-N 453.558 4.287 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)C(C)C)CCO2)ccc1Cl 585283983 GKAPYBJBTKYDAL-SANMLTNESA-N 473.013 4.330 0 40 JIAB O=C(CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1c[nH]c2ccccc12 604404394 MXSYAAUMIYFUNT-HHHXNRCGSA-N 478.552 4.422 0 40 JIAB biogenic Cn1ccnc1-c1cncc([C@@H]2CCCN(C(=O)c3ccc(Cc4ccccc4F)nc3)C2)n1 2037845960 IKPXDEYDSXNQHU-HXUWFJFHSA-N 456.525 4.022 0 40 JIAB O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 623500 BIXISVVGWDFUIT-UHFFFAOYSA-N 457.905 4.251 0 40 JIAB COc1ccc(/N=c2\scc(-c3ccc(I)cc3)n2CCO)cc1 708373 IWGUZNZYHDDRQH-ZZEZOPTASA-N 452.317 4.055 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)cc(C)cc2[nH]c1=O 927302 YASHZKLLZLVCCQ-UHFFFAOYSA-N 488.592 4.208 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3ccc(OC)cc3)n2-c2ccc(C)cc2)s1 2074251 UBVGBJYHRKQASI-UHFFFAOYSA-N 496.618 4.308 0 40 JIAB COc1ccc(CCN2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)cc1 2153208 OQQLMLVQQWKLGJ-XMMPIXPASA-N 457.482 4.304 0 40 JIAB biogenic CC(C)OCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2425384 VDRNMGZXGIFWTH-UHFFFAOYSA-N 482.382 4.463 0 40 JIAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 3212042 IQWBAEAJLUONRE-UHFFFAOYSA-N 453.502 4.485 0 40 JIAB Cc1c(C(=O)O)sc2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)[nH]c(=O)c12 3342517 UITUFQZLIRSKPS-UHFFFAOYSA-N 479.543 4.183 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 3347657 LOBBGOGEIZPERW-ZFWWWQNUSA-N 458.565 4.034 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc(OC)c1 3501993 SGDAVUFXIRFJSY-UHFFFAOYSA-N 479.533 4.332 0 40 JIAB Cc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C(=S)NCCCN(C)C)cc1 6406881 NXEVMNIKALKWBF-UHFFFAOYSA-N 450.652 4.282 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc(=O)c2cc1C 8612218 COYACAYQHIYOJH-UHFFFAOYSA-N 454.548 4.227 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)C(=O)COc2ccc(Cl)cc2C)cc(OC)c1OC 8869907 WRKKGRQAGANTNW-LJQANCHMSA-N 463.958 4.261 0 40 JIAB CCOc1cc2c(cc1CNC(=O)COc1ccccc1C(=O)Nc1ccccc1)O[C@H](C)C2 8983127 XBNAOOBDLOQNOQ-GOSISDBHSA-N 460.530 4.356 0 40 JIAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(c2cccc(Cl)c2)CC1 9076197 IKRSDIWMKLZCJH-UHFFFAOYSA-N 454.958 4.149 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 9223502 PVIKTJGDWCLKPF-UHFFFAOYSA-N 490.585 4.472 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC(=O)O 9233402 ZIWASHFCUYGRNV-REZTVBANSA-N 451.859 4.188 0 40 JIAB O=C1OC(c2cccc(Br)c2)=N/C1=C\c1cc2c(cc1Br)OCO2 9309994 MKUBDJKJYGMEQE-ACAGNQJTSA-N 451.070 4.285 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2nc(N)cc(N)n2)cc1 9378872 SXFHYMQSOXWBIP-QFIPXVFZSA-N 484.585 4.273 0 40 JIAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(Cc2cccc(C)c2)c2ccccc23)cc1OC 9752750 BHCJIEKOYZPSNP-SANMLTNESA-N 460.555 4.492 0 40 JIAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1-n1cncn1 9790312 VECHKWGKMBWKAA-UHFFFAOYSA-N 490.376 4.012 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)N1CCc2ccccc2C1 9831458 WCKPDSGWODXKLH-UHFFFAOYSA-N 497.986 4.263 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CCc2[nH]c3ccccc3c2C1 9900267 MPXNVPUYXAKSFW-UHFFFAOYSA-N 487.581 4.126 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1cccc(C)c1 10301149 ZEZHRVSUZWKGCM-UHFFFAOYSA-N 464.587 4.092 0 40 JIAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccc(Cl)cc2)nc(O)c1C 11854947 KANXXXNIOSSVHL-UHFFFAOYSA-N 455.927 4.384 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(Cc1ccco1)C(=O)[C@@H]1COc2ccccc2O1 12471725 DJDRTHJIWHADBF-GMAHTHKFSA-N 468.575 4.413 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1 12533673 GLCULPGAVUOCAI-CALCHBBNSA-N 450.564 4.260 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)CC1=O 12675475 QILCWUDJRMNUHL-IBGZPJMESA-N 459.550 4.062 0 40 JIAB Cc1ccc(NC(=O)CN(Cc2ccco2)Cc2ccco2)cc1I 12774614 IIGJWCONXUJKGH-UHFFFAOYSA-N 450.276 4.427 0 40 JIAB CCCCn1c(SCC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)nc2ccccc2c1=O 12857716 CVPJSAKGXHFUMR-UHFFFAOYSA-N 491.082 4.348 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc4nc(SC)nn4c3C)n2)cc1 12985445 UUNKIFKQGFBCIU-UHFFFAOYSA-N 454.581 4.166 0 40 JIAB Cc1c(NC(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)n(-c2ccccc2)n1C 13039329 RMMULTTXZIYJPH-UHFFFAOYSA-N 493.917 4.407 0 40 JIAB Cc1nn(C)cc1CNC(=O)c1cnn2c1N[C@@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 13124047 XPUBGXGHRWQPGG-SJORKVTESA-N 497.319 4.278 0 40 JIAB COc1ccc(C(=O)Nc2ccc(OCc3cc(=O)n4nc(CC(C)C)sc4n3)cc2)cc1 13368244 VEKBRFRGJDFWAP-UHFFFAOYSA-N 464.547 4.189 0 40 JIAB CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 13504729 LHKHZQAJCMFTQT-NRFANRHFSA-N 462.495 4.399 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCSCc1ccccc1F 13648549 AGIDVODANZNXGT-UHFFFAOYSA-N 476.570 4.210 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccn2)cc1)c1cccc(Cl)c1Cl 13681988 LULJAIWHHYBKOP-UHFFFAOYSA-N 464.374 4.285 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 13716764 CXXMJLPJEBSODN-JOCHJYFZSA-N 460.596 4.444 0 40 JIAB CC(C)[C@@H](NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccc2c(c1)OCCO2 14126060 YHLUKOOPRSYUKR-JOCHJYFZSA-N 465.579 4.052 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2cc(I)c(OC)c(OC)c2)N3)C1 15947281 NURLLWOUGRJJBF-KRWDZBQOSA-N 499.374 4.177 0 40 JIAB CCOc1ccc(CN(C(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 16742424 QSNZVJTVQACGMB-IEBWSBKVSA-N 465.999 4.030 0 40 JIAB Cc1ccccc1OC[C@@H](O)Cn1c([C@H]2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21 16903303 FZTTVTXIZBDWFQ-UGKGYDQZSA-N 459.521 4.444 0 40 JIAB COc1cccc(C(=O)NCCc2nnc(NC(=O)c3c(-c4ccccc4Cl)noc3C)s2)c1 17970319 YYMVAPSIDMBRNK-UHFFFAOYSA-N 497.964 4.388 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C)cc1C 20008792 WIZDGMHTGFSVHW-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccccc2OC)CC1 20018424 ZLJRNXWOYOCGGV-MRXNPFEDSA-N 481.014 4.025 0 40 JIAB O=C(NCc1cccc(CNC(=O)c2ccc(Br)o2)c1)c1ccc(Br)o1 20437095 FCFNFLQEJYWMCV-UHFFFAOYSA-N 482.128 4.258 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1 20485449 GGBBAWQZPNTVKX-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc(-c2nn3cnnc3s2)c1 20529137 QEYQCAIZPWNHFD-UHFFFAOYSA-N 458.341 4.411 0 40 JIAB CCCNC(=O)CSc1nnc(S[C@H](C)c2nnc(-c3ccc(OC)cc3)o2)s1 22132107 KPCJIFOZQSCPQZ-LLVKDONJSA-N 451.599 4.068 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(SC)c2)cc1 22271626 GLYAARDANQEPOD-QHCPKHFHSA-N 470.616 4.336 0 40 JIAB COC(=O)C1=C(C)N[C@H]2S/C(=C\c3ccc(O)cc3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22756274 AEBDQLAIOVWXFQ-VJVALDBGSA-N 496.585 4.179 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSCc2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 25160312 OXMZRMFQGQATCZ-INIZCTEOSA-N 456.033 4.066 0 40 JIAB Cc1nc(C)c(-c2nnc(SCC(=O)N(C)Cc3ccccc3Br)o2)s1 25459207 GIYVJNCEPFWSKZ-UHFFFAOYSA-N 453.387 4.323 0 40 JIAB O=C(COc1ccc(Br)cc1)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 27662978 CSXFKXNQRGMOMY-HXUWFJFHSA-N 488.403 4.197 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(Cc3ccc(Cl)cc3)[C@H]2C1 32508653 GXWKVTVVDVHLKR-MSOLQXFVSA-N 459.395 4.403 0 40 JIAB O=C(CSc1nnnn1C1CC1)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 32904697 UJHAIESRIVYNIT-QGZVFWFLSA-N 452.971 4.183 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccc2nsnc2c1 38693525 PFSHDGYBSGWQOY-UHFFFAOYSA-N 468.535 4.224 0 40 JIAB COc1ccc(Cn2ccc3c(nnc4c(-c5ccc(Cl)cc5)c(C)nn43)c2=O)cc1OC 40395977 QKEIOWNNENZVOE-UHFFFAOYSA-N 461.909 4.134 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c21 40400221 WUVVBVYSPGQIHD-HNNXBMFYSA-N 471.439 4.159 0 40 JIAB CCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)cc1 41006804 NNBXWTBOKXNDGE-NANFOGFDSA-N 486.568 4.403 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccc(F)cc12 43729288 ULEDRDXPEYODTR-PHYRLJMMSA-N 488.540 4.373 0 40 JIAB CCN(CC)C(=O)CN1CCN(c2nc(CSc3ccccc3)nc3sc4c(c23)CCC4)CC1 57303558 HGFGTGIECXVFIU-UHFFFAOYSA-N 495.718 4.463 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1 57584866 WCLIWAAJICGFII-HSZRJFAPSA-N 450.587 4.382 0 40 JIAB CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2cc(C(C)(C)C)nn2[C@@H]2CCS(=O)(=O)C2)c1 58392809 HOAGRVYMCDJCTM-QGZVFWFLSA-N 476.599 4.140 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2c(C)ccc3nsnc23)cc1Br 59513563 LQYZPXHBDYCYCN-UHFFFAOYSA-N 451.371 4.288 0 40 JIAB COc1ccc(CNS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1OCCCN(C)C 61997227 BOUKQYKRHLLMOC-UHFFFAOYSA-N 454.592 4.171 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccc2c(c1)OCCO2 67217563 VCPCLRXIRDGTNT-UHFFFAOYSA-N 485.612 4.264 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O 67289152 WUGGGOHJWQSUOF-UHFFFAOYSA-N 495.333 4.284 0 40 JIAB CCOc1cc(C(=O)Nc2ccc3nc(CN4CCOCC4)[nH]c3c2)ccc1OCc1cccnc1 69926066 LZZPRWCLBOKURQ-UHFFFAOYSA-N 487.560 4.020 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(OCC(=O)c4ccc(Br)cc4)cc3)C(=O)[C@@H]12 104560382 FVRTWHWDBGEDDC-LDQIIQMXSA-N 466.331 4.412 0 40 JIAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222739816 OPIBEBVBFWVFGV-MRXNPFEDSA-N 485.433 4.013 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222851124 DZFZRCHRIUULTR-INIZCTEOSA-N 462.974 4.068 0 40 JIAB O=C(NCc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 222869284 MEFBIKPTGRMTRX-UHFFFAOYSA-N 474.985 4.491 0 40 JIAB CCCSc1nnc(NC(=O)[C@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 223229156 WIWWOCSXAFCENI-AWEZNQCLSA-N 463.050 4.185 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 224118746 SJBCIRMMMAVZBM-MRXNPFEDSA-N 489.410 4.442 0 40 JIAB COc1ccc(OCc2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2OC)cc1 224263092 DCOBRXLETGZERB-UHFFFAOYSA-N 451.519 4.273 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224845717 FPLSKTWCZQCYBS-HSZRJFAPSA-N 492.085 4.495 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1c(F)cccc1F 224888248 VCUSSXGYJNVQAL-UHFFFAOYSA-N 462.493 4.043 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc(F)cc1 225618232 GOIRNTZNMRGJIN-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB CCOc1ccccc1N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 225792759 IIEMNLVWZHVMCH-UHFFFAOYSA-N 495.026 4.442 0 40 JIAB C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226013587 NRYDPEDLMNLNAN-GFCCVEGCSA-N 453.490 4.090 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226014462 OIIOTDBPWPAADV-SFHVURJKSA-N 482.654 4.104 0 40 JIAB CNc1nc(-c2ccc(OC)c(NC(=O)C3CCN(C(=O)c4ccc(OC)cc4)CC3)c2)cs1 226095359 QJFDQZUUEJITOH-UHFFFAOYSA-N 480.590 4.360 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2[C@H](Cc3ccccc3)C[C@H]3[C@H]2CCCCCN3C(C)=O)cc1 257312890 UQBXMBPODGFCOY-PFBJBMPXSA-N 476.621 4.060 0 40 JIAB Cc1ccc([C@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c(C)c1 260811038 MNAWRQGHAJKPEK-NBGIEHNGSA-N 466.603 4.372 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 260816626 XUDARYSPFBXYNM-STQMWFEESA-N 475.394 4.043 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C)CCc2ccccc2)cc1 408582508 CULDFRRKHHNPKW-SQJMNOBHSA-N 450.604 4.022 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 408609226 MMCIXJPCHRHXRQ-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc2c(c1)OCO2 408615139 MKQITSARBSTEME-UHFFFAOYSA-N 482.602 4.288 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@@H](C)c5ccccc5)C4)cc3)C(=O)[C@H]2C1 408640308 ISQCWILRAIKIJB-CIDQWEOVSA-N 472.541 4.047 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408660974 MCKHRJRSGKGMDN-RHKVELLMSA-N 494.547 4.334 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1C 408661362 VNVQPFUBFGKJFI-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408663058 NKUNNLWNHHWDAU-JTRNISLESA-N 486.568 4.106 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)cc1C 408666242 PCRTZSSORJQFKY-IBGZPJMESA-N 468.509 4.371 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c(OC)c1 408869030 QYJZUASAPIKPGZ-IUXPMGMMSA-N 466.437 4.398 0 40 JIAB Cc1cc(C)cc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1 409027146 ATDRVXSGWKMFGB-UHFFFAOYSA-N 479.602 4.276 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1ccc(Cl)c(Cl)c1 409126350 HOEVUUJLQNVFCK-LLVKDONJSA-N 486.149 4.291 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CCC(=O)Nc3ccc(F)cc3)cc2)cc1 409173065 LKODVZLQZLIJIL-UHFFFAOYSA-N 463.461 4.498 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 409204117 BJGRJZDWKOYPHU-UHFFFAOYSA-N 464.465 4.201 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)ccc1Cl 409262551 ISNIKJAESCREMO-UHFFFAOYSA-N 499.294 4.204 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1C[C@H]2CCCN2c2ccccc21 514541957 CSRNOXAHTLOTCE-HSZRJFAPSA-N 475.614 4.256 0 40 JIAB Cc1cc(OC[C@@]2(CC(=O)N3CCC(O)CC3)CCCN(C(=O)C3CCC3)C2)cc(C)c1Cl 585287661 QIIGORFAUHEXAH-AREMUKBSSA-N 477.045 4.118 0 40 JIAB CN(Cc1cccc(O)c1)C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 617080286 XXAHDPAGIFHPSR-SANMLTNESA-N 474.582 4.094 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4ncccc4c3)CCO2)C1=O 643556726 PIJARUXKWHYPKE-LJAQVGFWSA-N 487.600 4.100 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N[C@@H]4CCCN(C(=O)c5ccccc5)C4)cc3C2=O)c1 1115942568 BGCZUQGSRMZYES-JOCHJYFZSA-N 481.552 4.139 0 40 JIAB Cc1cc2n(n1)C1(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC1)CC(=O)N2Cc1ccncc1 1772596522 PJMYWIZWDOXUMB-UHFFFAOYSA-N 483.494 4.174 0 40 JIAB CSc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)c1 640061 CZQGWUPUNGNDJV-UHFFFAOYSA-N 488.562 4.153 0 40 JIAB CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cc(OC)c(OCC(N)=O)cc2Cl)cc1 679669 LXYPKVWJZPKBMK-XMMPIXPASA-N 481.936 4.383 0 40 JIAB O=C(CSc1ncc(-c2ccc(Cl)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1355697 BVQAYVYVSYUQJB-UHFFFAOYSA-N 477.011 4.245 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 1375063 GOWTZPZJFOBFOU-VWNXMTODSA-N 464.614 4.206 0 40 JIAB COc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1 1415000 RYJNNRJPZIHPBY-UHFFFAOYSA-N 457.455 4.348 0 40 JIAB CCc1ccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccc(C)cc3)C4=O)CC2)cc1 1424322 IVBMDKSLFQFNQK-UHFFFAOYSA-N 453.542 4.320 0 40 JIAB CC(C)Sc1nc(SCC(=O)NC[C@H]2CCCO2)c2c3c(sc2n1)COC(C)(C)C3 2433011 YNRNQGMOYZEKNU-CYBMUJFWSA-N 467.682 4.430 0 40 JIAB Cc1cc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(C)n1Cc1ccco1 2657443 FYQJQNWTJJIBGE-QHCPKHFHSA-N 476.529 4.183 0 40 JIAB COc1cc(/C=C/C(=O)Nc2nnc(SCC(=O)c3ccc(F)cc3)s2)cc(OC)c1OC 2684123 OFGFKOFUEMJDOB-RUDMXATFSA-N 489.550 4.330 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1 3301753 PIMSCDXDWWVFCA-UHFFFAOYSA-N 494.356 4.009 0 40 JIAB Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)N2CCc3ccccc3C2)c(C)c1 3338569 WRPUFRARJDMCIR-UHFFFAOYSA-N 492.597 4.154 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1 3388233 MUDUNFPDLTZLAO-UHFFFAOYSA-N 483.204 4.224 0 40 JIAB CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 6190749 WYXDQWJUIGAMBJ-FCHUYYIVSA-N 454.567 4.007 0 40 JIAB COc1ccc(-c2csc(N(CCCN(C)C)C(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc1 6878639 IFXJRJKXQJNNRB-UHFFFAOYSA-N 485.606 4.443 0 40 JIAB COC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCN(C)C2 8686651 LKOZNHZMRNVGKZ-UHFFFAOYSA-N 495.445 4.185 0 40 JIAB CC(C)Cn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nnc1-c1ccco1 8728016 JQHOAKSRCIVVHJ-UHFFFAOYSA-N 461.975 4.037 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc(OC)c(Br)c3)cc2)CC1 8832532 KPGWDNHEKAPHIW-UHFFFAOYSA-N 460.372 4.159 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)[C@H](C)C2)c1C 8857570 NTCAMPMESGHRJK-LJQANCHMSA-N 492.707 4.238 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCC(C(=O)Nc2ccccc2)CC1)c1ccccc1 8936450 OVVKLDRIYWKPFF-OAQYLSRUSA-N 484.600 4.467 0 40 JIAB CC[C@@H](C)[C@@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C)c1ccccc1 9097625 LJCXCPGBVYQGIW-IVZQSRNASA-N 475.383 4.185 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]2[C@H]2CCCN21 9109053 OZSGSWFXERWLLT-RRHHDSEZSA-N 471.944 4.233 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)S(C)(=O)=O)c1 9227373 KNOQIMJPLSEKMW-LJQANCHMSA-N 471.623 4.159 0 40 JIAB COc1cccc(C(=O)c2cn(CC(=O)Nc3cccc(Cl)c3)c3nc(C)ccc3c2=O)c1 9268191 OEOBQWFRCQIHMM-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C2CC2)cc1 9313679 SWJBOSCAKZXINL-UHFFFAOYSA-N 482.646 4.166 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3C)C2)cc1 9349069 AREGEPITUWOPBD-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NS(=O)(=O)c3ccc4ccccc4c3)c2)cc1 9491601 UYODTIMRBAZLHI-UHFFFAOYSA-N 498.582 4.459 0 40 JIAB CCCn1nc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c2ccccc2c1=O 9631700 AOLXMUJXHLTEEG-UHFFFAOYSA-N 450.520 4.200 0 40 JIAB COc1ccc2c(CC(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)coc2c1 9635434 OWMWRIGAHPVTJD-UHFFFAOYSA-N 492.450 4.021 0 40 JIAB Nc1nc(N)nc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2C(F)(F)F)n1 9645856 KEKONMLZZWEOFA-UHFFFAOYSA-N 478.891 4.248 0 40 JIAB COC(=O)c1sc2nc(C)nc(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)c2c1C 9662457 OCOVHWMMJVNAIM-AWEZNQCLSA-N 486.619 4.051 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9712166 IGPCEDYBWGOZPR-SFHVURJKSA-N 455.511 4.493 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)Cn2cnc3ccc(Br)cc3c2=O)cc1 9794526 PONPACNEBSKOJU-UHFFFAOYSA-N 484.375 4.463 0 40 JIAB Cc1cccc(C)c1OCc1nnc(S[C@H](C)C(=O)NC[C@@H]2CCCO2)n1-c1ccccc1 9952301 NXVSEQRICQSMKU-CTNGQTDRSA-N 466.607 4.239 0 40 JIAB CCOc1cc(Br)c(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC 9972825 FYFUFPWHLHPBCX-MHWRWJLKSA-N 489.391 4.250 0 40 JIAB CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1 10253777 XJKGZTBZCAERQX-UHFFFAOYSA-N 472.542 4.471 0 40 JIAB Cc1cc(C)cc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)c1 10272443 XGYLHLKGGPBMBL-SANMLTNESA-N 475.545 4.361 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCSCc3ccccc3F)cc2)cc1 10281505 TVPNJFWMBYJOOE-UHFFFAOYSA-N 488.606 4.323 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1OC 12140551 KIHMHBDWZOCLMA-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(CCc2ccccc2)C1=O)c1ccc(F)cc1 12376277 FWGNKSYGGLJGHP-DEOSSOPVSA-N 469.438 4.346 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)c1 12627279 KUQQFTKTFAGCOC-UHFFFAOYSA-N 454.939 4.157 0 40 JIAB Cc1ccc([C@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)C2CCCC2)cc1 12712359 HLXQLHDPKWJNSQ-AREMUKBSSA-N 461.610 4.415 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N2CCC(CCc3ccc(C)cc3)CC2)cc1 12819221 ZUFJTXIPDDNGGA-UHFFFAOYSA-N 484.662 4.470 0 40 JIAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C 12896872 ZSYMGXILPBGHLA-UHFFFAOYSA-N 483.516 4.378 0 40 JIAB COc1ccc(CCC(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1Br 12898396 RTDNEFQGGZLDMR-UHFFFAOYSA-N 469.401 4.106 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCCC[C@@H]2C(=O)OC)ccc1OCCOc1ccccc1 12923096 JNQPKJSVJLRPDX-UVEFMEQMSA-N 453.535 4.110 0 40 JIAB CCN(C(C)=O)[C@H](C(=O)Nc1cccc(I)c1)c1ccc(F)c(F)c1 13002415 VMKIXMBBPHWHTM-KRWDZBQOSA-N 458.246 4.118 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(Cl)c(OC)c(OC)c1 13137215 LVRBIPGEJWSNDI-UHFFFAOYSA-N 482.986 4.183 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2C)cc1 13506924 XNPOBSSHLBPQNH-SANMLTNESA-N 473.573 4.460 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13856072 BYEXFDFSTFLUGE-KTRORMGNSA-N 487.596 4.452 0 40 JIAB CCOc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 13943923 KDJWRWPNOFKIMQ-UHFFFAOYSA-N 491.462 4.208 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(Cl)c(Cl)c1 14233283 FUBDUWKXKSAHDE-DZGCQCFKSA-N 466.390 4.032 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1C 15831292 URKDOLOIXVGOHV-NRFANRHFSA-N 467.587 4.363 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccccc1OCc1cc(=O)n2ccc(C)cc2n1 15865444 KERYXYYTDFZMEC-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB CN(CCCNC(=O)c1ccc(Br)cc1)C(=O)c1ccc(Br)cc1 16188519 RUAIDRSWBJQZHD-UHFFFAOYSA-N 454.162 4.104 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 16680215 ZJHOCQVRMLBFRG-QGZVFWFLSA-N 481.530 4.082 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1nc(-c2ccc(OC)cc2)n(-n2cccc2)c1=S 16778213 FNCXXFYPXDCASF-UHFFFAOYSA-N 477.546 4.018 0 40 JIAB CCn1c(SCc2nnc(-c3cccc(OC)c3)o2)nnc1-c1cc(OC)cc(OC)c1 19928891 OVFAPKDIFACYLB-UHFFFAOYSA-N 453.524 4.333 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 20236979 OTSAJECFPZLTOI-UHFFFAOYSA-N 489.391 4.433 0 40 JIAB COc1cccc(CNc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccccc23)c1 20355934 ANYZFOKNEJSDAW-UHFFFAOYSA-N 459.531 4.039 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 20483286 OVPJTQWWRGYLDT-UHFFFAOYSA-N 456.539 4.073 0 40 JIAB CC(C)C[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccccc1 20486012 XVEHDFROJKQCQK-LJQANCHMSA-N 453.402 4.119 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 20487031 BNYHMSQCQPQPHX-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB O=C(CSc1nccnc1N1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1F 21657151 LWUCRZDSHYNCTA-UHFFFAOYSA-N 457.962 4.327 0 40 JIAB COc1ccc(N2CN=C(c3ccccc3)N=C2SCC(=O)Nc2ccc3c(c2)OCO3)cc1 21806102 HWFPXIVEKLVHNI-UHFFFAOYSA-N 474.542 4.376 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1)S(C)(=O)=O 22515614 DYEOPULTLPLVNX-RUZDIDTESA-N 452.576 4.066 0 40 JIAB COc1cccc(CNC(=O)CN2C(=O)c3ccccc3[C@@H]2c2c(C)n(C)c3ccccc23)c1 27564054 PJUFJOLXSWHAMZ-HHHXNRCGSA-N 453.542 4.357 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 30753889 UJEOVBGOBMLSJD-DEOSSOPVSA-N 471.667 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2Cl)cc1 30756737 JGEAUDFSNHKYMK-UHFFFAOYSA-N 484.021 4.407 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCCC(=O)N[C@H](C)c4ccccc4)nnc23)c1 32870851 VDUINRXBORCZBN-GOSISDBHSA-N 499.596 4.402 0 40 JIAB COc1ccc(N(CCC(=O)NCCc2cccs2)S(=O)(=O)c2cccc(Cl)c2)cc1 32988769 CWDRGAUOIGQOTE-UHFFFAOYSA-N 479.023 4.354 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)[C@@H](CCC(N)=O)NC(=O)OCc3ccccc3)cc2)cc1 33029164 DKXXRUCKUMYLOV-HSZRJFAPSA-N 461.518 4.286 0 40 JIAB COc1cc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc(OC)c1 33068170 MNBWWSBDDMGDFW-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COC(=O)c1cc(O)c2c(c1C(=O)OC)C[C@H]1[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 33715881 PUSREACFDNWXQI-OLBRYRJMSA-N 454.563 4.303 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O 35388502 WGZRMNWVXHYWFA-IVZQSRNASA-N 490.402 4.168 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 51357495 FZKIWEFQBRQQID-UHFFFAOYSA-N 462.550 4.381 0 40 JIAB Cc1ccccc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 59475199 IMTNGMMLVXVVEG-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCN(CCc3ccccc3)CC2)ccc1Cl 62329044 NMTBHFNUWFGQAJ-UHFFFAOYSA-N 498.048 4.166 0 40 JIAB Cc1cc(F)ccc1-n1c(=O)c2sccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O 67218619 HKZBMOACAUJUQP-UHFFFAOYSA-N 488.338 4.063 0 40 JIAB CCOc1ccc(CC(=O)OCC(=O)Nc2ccc(Br)c(C)c2)cc1OCC 72330967 QTNVUEMRAJBKNJ-UHFFFAOYSA-N 450.329 4.279 0 40 JIAB Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@]2(Cl)C(Cl)=C(Cl)[C@]3(Cl)C2(Cl)Cl)n1 104258899 ONLGQNURMPRXNY-MQXWNXJFSA-N 460.959 4.341 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1cccc(F)c1 108033571 ZPHVYPXCGLIGTO-NDENLUEZSA-N 494.475 4.276 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 113932488 UKLFLIBPIKDKPD-UHFFFAOYSA-N 479.602 4.291 0 40 JIAB COc1cc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](C(=O)O)(C5)C4)c(=O)c2Cl)cc(OC)c1 217508565 SMZQUHKFGBAWNR-DWAZAOQOSA-N 459.930 4.038 0 40 JIAB CCC(=O)Nc1nnc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2OC)s1 222644203 PVHKBYYVLBCPPN-UHFFFAOYSA-N 468.944 4.142 0 40 JIAB C[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 222674887 JHRPPLMJSQSSAZ-QGZVFWFLSA-N 486.977 4.184 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C)cc1C 222884407 CZIIECQXRBHCMB-VWLOTQADSA-N 460.574 4.077 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 223712853 MQKOGLFNBNCYFC-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)c1C 224010938 DXXGIFKDCYMGLW-XZOQPEGZSA-N 450.564 4.052 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1COc1cc(C)cc(C)c1C 224612547 SBQJLTZVQUOUTA-UHFFFAOYSA-N 468.575 4.489 0 40 JIAB CCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224621040 QJURLOQNXXCHTM-NRFANRHFSA-N 475.427 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CCc1ccc(Cl)cc1Cl 225374851 VOOMOGNPXGXFHD-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2nnc(SCC)s2)S(=O)(=O)c2ccc(F)cc2)cc1 225610719 ABPHLJVQZWISNN-UHFFFAOYSA-N 496.611 4.022 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NCc3ccccc3)ccc21 225725252 JGIMETJMUSSBRV-UHFFFAOYSA-N 481.599 4.204 0 40 JIAB C[C@@H](CCC(O)(Cl)Cl)[C@H]1CC[C@@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 253617356 USXNWTLURUZXKT-SCQGGSFESA-N 463.486 4.488 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)COc4c(OC)cccc4OC)C3)o2)cc1 257218754 DEHZZZXAQMQRGS-IBGZPJMESA-N 466.534 4.076 0 40 JIAB COc1ccc(OCC(=O)N2CCC3(CC2)C[C@H](Cc2ccccc2)N(CC(C)C)C3=O)cc1 257220484 DLACMPYVAYTAIT-QHCPKHFHSA-N 464.606 4.182 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1Cl 260841820 DHAYBINFPXBRAR-MRXNPFEDSA-N 473.982 4.128 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)CCc1ccccc1)c1ccc(F)cc1 408606176 HMKOAPRAMMMWQZ-HXUWFJFHSA-N 484.593 4.476 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 408617839 DMQUYFJNRIITBI-UHFFFAOYSA-N 493.585 4.112 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc3c(N4CCCCC4)nc(SC)nc3s2)CC1 408635716 HSHPLIZEYNTBLC-UHFFFAOYSA-N 483.663 4.375 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)Nc1ccc(Cl)c(Cl)c1 408653312 FEDBRAGUWYLOPQ-IRXDYDNUSA-N 473.312 4.245 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)cc1 408658672 LKKAAAZWPXCKTB-SFHVURJKSA-N 486.952 4.140 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 409026611 UMXUWGJRPQIKPJ-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2C)C(C)C)c1 409061926 KCNGSOONWXDRHI-QFUCXCTJSA-N 457.644 4.038 0 40 JIAB CCOc1ccccc1N(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Cl)cc1 409177719 CHYGTWVRXRZHFG-UHFFFAOYSA-N 450.988 4.337 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1OC 409343271 DSZZMOXXVYTWIQ-UHFFFAOYSA-N 494.404 4.274 0 40 JIAB CC(C)COC(=O)CN1C(=O)S/C(=C\c2ccc(OC(C)C)c(Br)c2)C1=O 409345034 KCSPOVSOQQGNMY-PXNMLYILSA-N 456.358 4.472 0 40 JIAB Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3cccc(OCCCN4CCCC4=O)c3)C2)c1 585271164 KRCJFXAGEGFNGU-MHZLTWQESA-N 487.040 4.446 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CCC(=O)N4CCN(c5ccc6ccccc6n5)CC4)nc(O)c23)C1 615542169 OAOHBRIAFWRADG-QGZVFWFLSA-N 487.629 4.351 0 40 JIAB O=C(NCc1ccccn1)c1ccc2c(c1)CNCCCCCCCN2C(=O)c1ccncc1 643584272 KTZDSBSKUSSAKJ-UHFFFAOYSA-N 457.578 4.107 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccc4c(c3)OCCO4)CCCC[C@H]12 2037980957 OPYRHMISVWDYIE-ILBGXUMGSA-N 480.605 4.142 0 40 JIAB O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCc1ccc2c(c1)OCO2 890917 YYTCFRXCNMAPQJ-UHFFFAOYSA-N 465.428 4.439 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccc(O)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 921249 FZNODEWFJBCNLL-NDEPHWFRSA-N 497.599 4.356 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3C3CCCCC3)cc2c1 927778 VGRDOZXJMOUTGK-UHFFFAOYSA-N 488.592 4.239 0 40 JIAB CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cc(OC)ccc1OC 1460058 LRIIKEZQZDLBKH-UHFFFAOYSA-N 481.545 4.206 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3 2399459 HPWPTGYTHUXBDZ-JOCHJYFZSA-N 483.586 4.341 0 40 JIAB O=C(O)CCCC(=O)Nc1nc2n(n1)[C@H](c1ccc(F)cc1)C[C@@H](c1ccc(Cl)cc1)N2 2415834 XLRLFIUCEYIOFK-ROUUACIJSA-N 457.893 4.410 0 40 JIAB COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2ccc(Br)cc2)SCC3)o1 2459578 DQBVXOAQWXDVEZ-UHFFFAOYSA-N 479.377 4.315 0 40 JIAB aggregator Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CSC3)c(C)c1 2476124 GAKPQWOOHXHXEZ-UHFFFAOYSA-N 482.631 4.273 0 40 JIAB COc1ccccc1CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 2655302 LCZDHWAGWMPCKK-QHCPKHFHSA-N 498.004 4.036 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(F)cc1)C[S@](=O)C2)c1cc(Br)ccc1Cl 2725049 AEKMFNVQUGEFLF-MHZLTWQESA-N 468.735 4.442 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc([C@H](C)n3ccc(C)n3)o2)sc2c1CC[C@H](C)C2 2730988 ICZPDURWDMKKEW-JSGCOSHPSA-N 489.623 4.278 0 40 JIAB Cc1ccccc1Cn1cc(NC(=S)NCCCn2nc(C)c(Br)c2C)cn1 2798214 SQKFYFGTEFVVTJ-UHFFFAOYSA-N 461.433 4.192 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)[C@@H](CCSC)N1C(=O)c2ccccc2C1=O 3347476 CTSCNTZIYGJXQH-IIBYNOLFSA-N 468.575 4.100 0 40 JIAB CCOc1ccc(OC[C@@H](O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 3440194 UOKIJOWYTBNPIM-NRFANRHFSA-N 458.002 4.472 0 40 JIAB C[C@@H](Sc1nnc([C@H]2COc3ccccc3O2)n1C)C(=O)Nc1ncc(Cl)cc1Cl 3477864 KMWLHFWFNAOSEN-MEBBXXQBSA-N 466.350 4.149 0 40 JIAB COc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1O 3643197 FQJDAKGVKSASED-IBGZPJMESA-N 462.483 4.225 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C)cc3Cl)cc2)CC1 4121799 KTDDOUQLLSCGQW-UHFFFAOYSA-N 459.015 4.224 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 6409682 VAQLPMJAMZXDIB-UHFFFAOYSA-N 478.570 4.245 0 40 JIAB Cc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2nccs2)cc1 6548578 PAFHSBKEKUVGBR-UHFFFAOYSA-N 483.648 4.462 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c1C 8383549 ZSHXWHBEYBEQKU-LJQANCHMSA-N 477.538 4.363 0 40 JIAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCc2ccncc2)cc1 8599539 INQXELNNXDVXKB-XMMPIXPASA-N 456.546 4.361 0 40 JIAB O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(Cl)cc1 8607301 GCJXFVDLRSVCRJ-UHFFFAOYSA-N 480.933 4.291 0 40 JIAB CCCCCN1CC(=O)N2C[C@H](c3cccc(OC)c3OC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789619 HLHOFAJAVKWNMN-NGOKVRLYSA-N 475.589 4.407 0 40 JIAB biogenic COc1ccc(CNC(=O)c2c(N)n(CCc3ccc(F)cc3)c3nc4ccccc4nc23)cc1 8836005 LEMGGPLKZYMKJV-UHFFFAOYSA-N 469.520 4.487 0 40 JIAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCn4ccnc4)CC(=O)N23)cc1 8917761 XJGDKXKAMHIQEE-NAKRPHOHSA-N 481.600 4.263 0 40 JIAB biogenic O=C(C[C@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 8971217 RRLJNUXGCNKSCN-UFYCRDLUSA-N 460.361 4.274 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c1C 9169062 ZSCOZRTWQOPBJY-UHFFFAOYSA-N 477.926 4.030 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)CCC5)C3=O)[C@H](c3ccco3)C2)cc1 9218872 JESBFCALIVJPGP-OUTSHDOLSA-N 496.567 4.222 0 40 JIAB CCN(CC(=O)Nc1ccccc1Br)S(=O)(=O)c1cc(Cl)ccc1Cl 9227386 LTEUPUJQWRNJNI-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1)N1CCCC1 9254682 QBWJZPOZNYKHDY-VWLOTQADSA-N 499.677 4.215 0 40 JIAB Cc1c(NC(=O)CN(C)[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9388376 IYIWUVQZQKTMFB-FQEVSTJZSA-N 497.599 4.368 0 40 JIAB CCOC(=O)c1sc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)sc2c1C 9391387 SYLAXZMZMBFVDV-UHFFFAOYSA-N 493.632 4.270 0 40 JIAB CC[C@@H](C)N1C(=O)[C@@H]2[C@@H]3C=Cc4cc(Br)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O 9423518 VXQBLUYFLVLSSJ-ODIIQCJHSA-N 479.374 4.316 0 40 JIAB COc1ccccc1OCCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 9464521 BGKWFIBMZLXLLF-UQQQWYQISA-N 488.565 4.322 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc(=O)oc2c1 9493683 FXBNHLNZJZWTCZ-UHFFFAOYSA-N 496.491 4.096 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)cc1S(N)(=O)=O 9514754 LBLQSTDOSZCDIA-UHFFFAOYSA-N 482.949 4.101 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)N1CCCC1 9576307 YAXCBJFVMSVHFC-VWLOTQADSA-N 493.629 4.087 0 40 JIAB COc1cccc(NC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccc(Cl)cc2OC)c1 9580196 JWZIRPDGUACYTO-UHFFFAOYSA-N 498.919 4.170 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 9667755 KZRUROXRGDHFSY-LJQANCHMSA-N 471.623 4.340 0 40 JIAB COc1ccc(C(=O)NCC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 9721298 UPDQKOBWHWEKSR-UHFFFAOYSA-N 464.587 4.042 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2[C@H]1c1ccncc1 9806032 SFHGSEGICRJIMY-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB Cc1ccccc1Nc1nnc(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)s1 9908523 QNSSMPRWRSUCTD-INIZCTEOSA-N 476.649 4.343 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2cc(C)cc(C)c2)cc1OC 10449559 KMCFWLJQFDIILC-UHFFFAOYSA-N 494.613 4.495 0 40 JIAB O=C(CSc1nccn1-c1ccc(Br)cc1)Nc1cccc(N2CCCC2=O)c1 10886892 CJRULAAGPHQMBV-UHFFFAOYSA-N 471.380 4.492 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1 10908585 LRYKJWQYKXQTDF-UHFFFAOYSA-N 456.477 4.293 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc(OC)c1OC 11205991 CBEDSQOPVWUIML-UHFFFAOYSA-N 471.579 4.199 0 40 JIAB COc1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c(OC)cc1Cl 11235651 YOTVQUIETZTKSK-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB CCc1c(C)sc2nc(S[C@H](C)C(=O)NC3CCCCC3)n(C[C@H]3CCCO3)c(=O)c12 11769763 LEHBSTKLVGJYQF-NVXWUHKLSA-N 463.669 4.437 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N(C)Cc1ccc2cc(OC)ccc2c1 12128841 UVAIJSLBWMMPNC-UHFFFAOYSA-N 495.649 4.113 0 40 JIAB O=C(Cn1c(-c2cscn2)nc2ccccc21)NCc1cc(Cl)c2c(c1)OCCCO2 12540398 QWPOWMMVFGNFQC-UHFFFAOYSA-N 454.939 4.291 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12711955 KMDCLORLUIMXAM-CRICUBBOSA-N 472.593 4.010 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)SCc2cc(OC)c(OC)cc2Br)cc1OC 12937804 ZWZKWNLMSOZVEK-CYBMUJFWSA-N 484.412 4.422 0 40 JIAB CCCN(CC(=O)Nc1sc(C)c(C)c1C(=O)OCC)Cc1nc2cc(Cl)ccc2c(=O)[nH]1 13069544 GCEHDVDDWCAJBI-UHFFFAOYSA-N 491.013 4.282 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 13117335 QBDBXBGVUJMMFV-QGZVFWFLSA-N 473.558 4.279 0 40 JIAB Cc1cc2cc(CN(C3CCCC3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2cc1C 13498907 QVAWYUOUSRCYRJ-ZCYQVOJMSA-N 478.641 4.452 0 40 JIAB COc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3cccc(C)c3C)CC2)cc1 13505312 VBJXSZSQMCTTCV-VWLOTQADSA-N 474.634 4.320 0 40 JIAB O=C(Nc1cccc2ccccc12)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 13624322 NPAZYLXIKXKKLW-UHFFFAOYSA-N 477.586 4.006 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2c(-c3ccccc3Cl)noc2C)N2CCOCC2)cc1 14161251 CXGSWHDYVGIVSQ-OAQYLSRUSA-N 455.942 4.115 0 40 JIAB O=c1c2c(-c3cccs3)csc2nc2n1CC(c1ccc3c(c1)OCO3)=C2N1CCOCC1 14170689 FBFYWWHYUDSWOX-UHFFFAOYSA-N 477.567 4.129 0 40 JIAB O=C(COc1ccc(-c2ccc(Br)cc2)cc1)N1CCN(C(=O)c2ccco2)CC1 14201419 NZRVBOQSMLPVTQ-UHFFFAOYSA-N 469.335 4.073 0 40 JIAB Cc1cc(-c2csc(-c3ccc(O)cc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12 14231008 BUUXZRRNOOCDMQ-UHFFFAOYSA-N 471.542 4.232 0 40 JIAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC1CCN(C2CC2)CC1 14236052 MXLJEYGTCNWECC-HNNXBMFYSA-N 468.648 4.016 0 40 JIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 14397261 GXXRQBJLGZIPOT-QFIPXVFZSA-N 458.511 4.431 0 40 JIAB CCC[C@@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 14412560 YXCVJFMXOZPUMZ-MRXNPFEDSA-N 483.428 4.266 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)O[C@H](C)C(=O)Nc3cccnc3Cl)c2C)cc1 14672245 YZZWJHSGRQZKFT-IENJSVCTSA-N 452.942 4.489 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 15477254 LWRNUHUVQYFFFF-JOCHJYFZSA-N 471.554 4.177 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16037733 JSXYQPWDIDSRRJ-AFXVXQJMSA-N 455.901 4.102 0 40 JIAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3cccc(F)c3)nc2c1)N1CCOCC1 16839942 AZCPJKIZQPWSHY-UHFFFAOYSA-N 493.535 4.429 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19941540 BDGXPOUHYNPECJ-DEOSSOPVSA-N 477.657 4.008 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 20235013 VQXBEFCEADEDQF-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1OC 20493274 AGGKAKDMPIARLX-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3c[nH]c4ccccc34)nnc12 20530641 SVGDFLBKJMBLSA-UHFFFAOYSA-N 490.633 4.315 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](NCC1(N2CCOCC2)CCCCC1)c1ccccc1 23249046 ZQRGGRUEGNJWCL-RUZDIDTESA-N 451.611 4.308 0 40 JIAB C[C@H]1CN(Cc2csc(NC(=O)CCc3nc(-c4ccc(Cl)cc4)no3)n2)C[C@@H](C)O1 25059752 XDIJIUSBGPXOAC-OKILXGFUSA-N 461.975 4.027 0 40 JIAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 26687967 ALCRUUSLPYEUSK-XMMPIXPASA-N 488.569 4.371 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1ccccn1 28249894 ZSSZAWJSSFUYDM-GIBNYFNHSA-N 471.557 4.016 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1 31537742 MTVXHORFMVZZLN-UHFFFAOYSA-N 492.586 4.112 0 40 JIAB CCOc1cc(CN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)C2CC2)ccc1OC(F)F 32810622 IJRGKMMNFOFYHY-UHFFFAOYSA-N 480.533 4.031 0 40 JIAB S=c1[nH]c(-c2ccc(Cl)cc2)nn1CN1CCN(Cc2nc(-c3ccsc3)no2)CC1 32935393 RNLVRHVOTXDIDR-UHFFFAOYSA-N 474.015 4.148 0 40 JIAB COc1ccccc1-c1nnc(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)n1N 36213821 OIXGSFAJXWBRRC-NEPJUHHUSA-N 466.394 4.332 0 40 JIAB COc1cccc2cc(C(=O)NCC[C@@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)oc12 38555272 NYPOZFVDNYOHIT-IBGZPJMESA-N 456.564 4.113 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1 39985919 XTXHEORQJGJUFU-UHFFFAOYSA-N 474.941 4.359 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cc(F)cc(F)c2)cn3C2CC2)CC1 51364288 SGTXMUZZAMSGAT-UHFFFAOYSA-N 485.506 4.253 0 40 JIAB Cc1cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)ccc1F 67217784 UUKBHDSSYIEFTN-UHFFFAOYSA-N 483.546 4.032 0 40 JIAB COc1ccc2[nH]cc(C3CCN(C(=O)c4cc(S(=O)(=O)N(C)C)ccc4Cl)CC3)c2c1 78680280 HAOVKZIHXDPEPD-UHFFFAOYSA-N 475.998 4.100 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)cc1Cl 107733848 CMRKSTRTENKQOS-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)c1C 138897064 LAQJAQRDWLVYBP-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCOCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076677 FLAXVXOOCFVYJD-HHHXNRCGSA-N 474.601 4.248 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 223126724 XKWIPXZKGGXXDJ-VWLOTQADSA-N 472.585 4.167 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223569596 TZRUAXSYWMHDCA-OAQYLSRUSA-N 487.021 4.230 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224669114 WXUYAPVVYLKFIQ-UHFFFAOYSA-N 483.678 4.476 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(N4CCCCC4)cc3)CC2)cc1 224964565 GZFMSEHLDKKOCZ-UHFFFAOYSA-N 455.624 4.166 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(Cl)s2)cc1NS(C)(=O)=O 225471276 HXBKYRZBEZPUNG-OALUTQOASA-N 495.051 4.354 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc2sncc2c1 225997075 FREAPWRUBLACLP-UHFFFAOYSA-N 451.573 4.168 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(F)cc2)cc1Cl 226052743 JJOJUBROUMZKNJ-UHFFFAOYSA-N 490.984 4.384 0 40 JIAB CCOc1ccc2c(c1)nnn2C(=O)COc1c(C)cc(Br)cc1Br 226359872 ZRFHRPBSZFOCLQ-UHFFFAOYSA-N 469.133 4.383 0 40 JIAB COc1ccccc1N1CCC(O)(CN2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)CC1 257208687 BNFPGXZNVALOSB-MPYJOUPCSA-N 495.639 4.430 0 40 JIAB CC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(CC(=O)NC(c3ccccc3)c3ccccc3)CC[C@H]21 257253037 JXJAKJXLAFOFQA-JCYYIGJDSA-N 485.603 4.368 0 40 JIAB CN1CCC(Cc2cccc(F)c2)(C(=O)N2CCC3(CC2)C[C@@H](Oc2ccccc2)CO3)CC1 257293510 QPUMTXWMOVLHQL-RUZDIDTESA-N 466.597 4.309 0 40 JIAB O=C1CCCN1Cc1cccc(C(=O)N2CCC[C@H]2c2cncc(Cc3cccc(F)c3)n2)c1 257299762 RRNBXUDDJUQKIG-VWLOTQADSA-N 458.537 4.306 0 40 JIAB CCOc1ccc(CC(=O)O)cc1-c1cc(-c2cccc(OC)c2OC)n(C[C@@H](O)CC)n1 257338869 YZGBSMUAJZGPFA-KRWDZBQOSA-N 454.523 4.031 0 40 JIAB CCc1ccc(N([C@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 260743482 JDKCHDBIBRFUOI-CYBMUJFWSA-N 465.000 4.214 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 408559091 LBWPUUHDHQTSLA-SECBINFHSA-N 471.284 4.326 0 40 JIAB O=C(COC(=O)CCCCCN1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F 408661879 OTNIJTNINHNZGD-UHFFFAOYSA-N 462.424 4.044 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 408665368 RNFOIHHJLMUKLD-CYBMUJFWSA-N 495.757 4.036 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc(C)c1Br 408667530 UGZLXPZZXNIGEW-CQSZACIVSA-N 479.758 4.254 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408669735 RWKATAXLDBDUOP-NEWSRXKRSA-N 478.932 4.063 0 40 JIAB COCCNC(=O)c1nc(-c2ccc(Br)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 408692921 YLMROGGLZOIDDK-UHFFFAOYSA-N 470.154 4.380 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1F 408695817 SPGNVYFJSSAQJN-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701036 QJMMJYXDBWNTIP-LJQANCHMSA-N 460.596 4.175 0 40 JIAB COc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 409063457 LCYLEUOZRHSJDP-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)o2)cc1 409352464 VWHGVKKDOLVSNE-KGENOOAVSA-N 482.558 4.418 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCO2 524729432 TVJPMMFBHXYEHA-OAHLLOKOSA-N 458.422 4.344 0 40 JIAB biogenic CC(C)(Oc1ccc([C@@H]2CC2(Cl)Cl)cc1)C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21 524731563 CBUZHNYWLVBOAM-LQJIQPLVSA-N 465.421 4.365 0 40 JIAB biogenic CC(C)CN1CCOCCOc2ccc(C(=O)NCc3ccccn3)cc2Cc2cccc(c2)C1 643580830 WHZGYNFLBFJTRP-UHFFFAOYSA-N 473.617 4.469 0 40 JIAB COc1cccc(-c2ccc3c(c2)NC(=O)CN2CCN(C(=O)c4cccc(Cl)c4)C[C@@H]2CO3)c1 1772594773 SZHPJZWAOJUGED-JOCHJYFZSA-N 491.975 4.173 0 40 JIAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N3CCC(CO)CC3)ccc21 1848441818 AEJQVNLHYDDSOW-UHFFFAOYSA-N 457.659 4.306 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 652305 CLSHHXNEPQXJOB-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1C(C)(C)C 926901 IKRNDWTYCMYRRF-UHFFFAOYSA-N 460.582 4.097 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)cc12 1222594 JETZUIWKFWQLHL-LJQANCHMSA-N 460.983 4.168 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(OC)c2)C1=O 2099261 OKQNFQFFQWGQMG-LVXARBLLSA-N 461.562 4.060 0 40 JIAB biogenic COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccc2nsnc12 2343598 GYBQUPOWRNTYCR-UHFFFAOYSA-N 478.559 4.056 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCCCC4)c3)sc2c1 2626060 KLTCQERJIWNLLC-UHFFFAOYSA-N 463.556 4.261 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2)CCCC4)cc1 2655556 BCFDGCYSQLFFII-UHFFFAOYSA-N 490.610 4.156 0 40 JIAB Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nn1c(C)nc2sc3c(c2c1=O)CCCCCC3 2780689 KOGAFDUJHXVQRD-UHFFFAOYSA-N 487.935 4.373 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(-c4ccccc4)nn23)cc1OC 2969033 VBLQDSMUPPCJEO-UHFFFAOYSA-N 499.596 4.413 0 40 JIAB COc1cc(CC(=O)OCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc(OC)c1OC 3278563 WGLWKSWDMMUBDV-UHFFFAOYSA-N 451.475 4.229 0 40 JIAB COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@@H]3C[C@H](C(=O)O)[C@]12C 4293051 TYJGMEXGUFXJFA-YFCKPUAYSA-N 476.610 4.425 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cccc(-c2ccc(OC)nn2)c1 8610132 FWHCGLKXUMHBSY-UHFFFAOYSA-N 464.341 4.114 0 40 JIAB CCOC(=O)c1c(NC(=O)Cc2ccc(-c3ccccc3)cc2)sc2c1CCS(=O)(=O)C2 8727786 GPLXJEKWTRXQFJ-UHFFFAOYSA-N 469.584 4.244 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2cc3c(c4oc(=O)cc(C)c24)CCC(C)(C)O3)cc1 8791663 PGVLMMACXILPOE-UHFFFAOYSA-N 450.491 4.181 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nc(CC(=O)N3c4ccccc4C[C@H]3C)cs2)cc1 8851458 XVVUNHRZUJHUSB-OAHLLOKOSA-N 453.589 4.403 0 40 JIAB Cc1c(CC(=O)N2CCCC3=C[C@H]4C[C@H](CN5CCCC[C@H]45)[C@@H]32)c(=O)oc2c(C)c(O)ccc12 8879804 JSTREGLAPOVMCR-XOKJFZFGSA-N 462.590 4.080 0 40 JIAB biogenic CC(C)C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CCCCC1 9058828 OIBQJFCGNLXXBZ-ROKPMTFOSA-N 457.640 4.015 0 40 JIAB CCn1c(S[C@H](C)C(=O)c2cccc(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093013 ODOLMDPVPUZLLG-OAHLLOKOSA-N 494.038 4.094 0 40 JIAB COc1ccc(OC)c(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c1 9116920 MVBMQIABYCDKDF-UHFFFAOYSA-N 481.559 4.241 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1cccc(Cl)c1Cl 9225959 QYLAGMCQLWPCCI-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB O=C1CN(C(=O)COc2ncnc3scc(-c4ccc(Cl)cc4)c23)c2ccccc2N1 9244510 VEHAYJZWFHWTHW-UHFFFAOYSA-N 450.907 4.376 0 40 JIAB Cc1csc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1 9245174 HFTSANUPNDVCOI-UHFFFAOYSA-N 465.560 4.218 0 40 JIAB COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cc1NS(=O)(=O)c1ccc(F)cc1 9285136 UKKGZMKGIXFKFB-UHFFFAOYSA-N 470.522 4.141 0 40 JIAB O=C(NCc1nnc(SCC(=O)N2CCCc3ccccc32)o1)c1cccc(C(F)(F)F)c1 9518597 GLMBQGSNPWXJQQ-UHFFFAOYSA-N 476.480 4.090 0 40 JIAB C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCCO2 9703491 JFFGGYOTRWVIFE-OAHLLOKOSA-N 477.521 4.359 0 40 JIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)[C@H]2c2cccs2)cc1 9778499 FBFSGTIRQHZGRH-NLFFAJNJSA-N 486.597 4.436 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)nnc2N2CCCC2)cc1 9869474 BYKNBFVNNVIXBY-FQEVSTJZSA-N 492.649 4.132 0 40 JIAB CCOc1cc2c(cc1OCC)CN(C(=O)CSCC(=O)Nc1ccc(Cl)cc1)CC2 9989516 SWAAZSMCMCTNSD-UHFFFAOYSA-N 462.999 4.394 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)CCc3ncc(-c4c(F)cccc4F)o3)CC2)c(F)c1 10340049 JFRAHTUOTJFKNQ-UHFFFAOYSA-N 457.452 4.243 0 40 JIAB C[C@H](OC(=O)c1ccc(Cl)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 10530159 CZSYCHQIBAXSPH-AWEZNQCLSA-N 485.389 4.352 0 40 JIAB COc1ccc(-c2cc(COC(=O)[C@@H](NS(=O)(=O)c3cccc(Cl)c3)C(C)C)on2)cc1 11146280 VITORZBOONFPIQ-NRFANRHFSA-N 478.954 4.050 0 40 JIAB CCc1ccccc1NC(=O)c1nnn(Cc2nc(-c3cccc(OC)c3OC)oc2C)c1C 12416058 LYZWZYJPLUMQMP-UHFFFAOYSA-N 461.522 4.430 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)sc2c1CCCC2 12499234 ANBKECOOAGQSRA-UHFFFAOYSA-N 469.588 4.285 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 12507906 BUGDPVGDIOOHPC-HNNXBMFYSA-N 458.511 4.135 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCC[C@@H]4CCCC[C@@H]43)nc2c1 12765168 GJBLSQQVAXKFPE-MBSDFSHPSA-N 491.613 4.446 0 40 JIAB COc1cc(-c2nnc(S[C@H](C)C(=O)N3CCCc4ccccc43)o2)cc(OC)c1OC 12778637 ALJIXDWYQGJUDA-CQSZACIVSA-N 455.536 4.222 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)CN1C(=O)CCOc2ccccc21 12816958 SITSAMZGYSOZRQ-UHFFFAOYSA-N 466.541 4.313 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CSc2ccccc2C(=O)OCC(=O)C(C)(C)C)c1 12906487 VIIHIDQCFIBCMH-MRXNPFEDSA-N 473.591 4.445 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1ccc2ccccc2c1 12931817 UQBLYZRJSJHQBT-MRXNPFEDSA-N 458.530 4.396 0 40 JIAB CCCn1c(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccc(Cl)cc1 13115775 QHPSFKHKJBOIFU-UHFFFAOYSA-N 493.054 4.322 0 40 JIAB Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)s2)c1 13370287 PSCSJUFKPXRBFS-UHFFFAOYSA-N 460.625 4.135 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13495812 BGZABQAZKQXKGL-LOSJGSFVSA-N 486.620 4.198 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1ccco1 13506730 XDLMVPXPFJWNOS-QFIPXVFZSA-N 469.538 4.043 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccccc2)c2cc(C)cc(C)c2)cc1OC 13671417 XOLNLILWMBXTQL-UHFFFAOYSA-N 468.575 4.179 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCC(=O)NCCc1ccccc1 13898210 BZACBUFAFNZIPD-UHFFFAOYSA-N 489.572 4.424 0 40 JIAB COc1ccc([C@H](CNC(=O)COC(=O)c2c(-c3ccccc3)noc2C)N2CCCCC2)cc1 14246960 DBOMMYLSMOWMPL-QHCPKHFHSA-N 477.561 4.159 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1F)c1cccc(I)c1 14275926 ZGZDDFFAHOAGNS-UHFFFAOYSA-N 479.112 4.320 0 40 JIAB COc1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)c(OC)c1 15865465 DRKDMEDPEZLKMF-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)cc1S(=O)(=O)Nc1ccccc1F 16096522 WRDXLYUYERDMEB-UHFFFAOYSA-N 460.552 4.224 0 40 JIAB COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1 17010256 WDLUDMGMVVLKRS-UHFFFAOYSA-N 492.644 4.316 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)C1 17244513 PSMMEGQKLFWLCO-IYBDPMFKSA-N 489.663 4.035 0 40 JIAB COC(=O)c1cc(OC(=O)CC23C[C@@H]4C[C@@H](CC(Br)(C4)C2)C3)cc(C(=O)OC)c1 18270048 XQJVFHKYKWFLNG-NAZSJPOASA-N 465.340 4.289 0 40 JIAB CC(=O)[C@@H]1N2c3ccccc3C=C[C@@H]2[C@H](C(=O)c2ccc(F)cc2)[C@]12C(=O)Nc1ccccc12 19809175 GNJRPCWABUPRFH-SEDKXUNQSA-N 452.485 4.388 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1 20014317 IHUSCJJMHKQCHZ-UHFFFAOYSA-N 476.957 4.308 0 40 JIAB O=C1CCCc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc(Nc3ccc(Cl)cc3)c21 20503110 HVMCYLPNGRIVHR-UHFFFAOYSA-N 491.979 4.444 0 40 JIAB Cc1ccc2nc3c(cc2c1)C[C@@]1(C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O)[C@@H]1CCCCN31 20548121 UISUEXUTUQMPTB-CUNXSJBXSA-N 488.975 4.377 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1C 20574046 KXYZMIHCHAHNRR-SANMLTNESA-N 475.545 4.361 0 40 JIAB CC(=O)N(c1nnc(S[C@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)s1)C1CC1 22520993 ZWYVSJVXMHAGDL-SECBINFHSA-N 459.578 4.465 0 40 JIAB O=S(=O)(N[C@@H]1Cc2ccccc2[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 22920514 DGOIUSRBQKXVIF-CLJLJLNGSA-N 482.049 4.102 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1OC 22928589 OPEXQWGNMGPDJU-SANMLTNESA-N 476.625 4.103 0 40 JIAB Cc1ccc(NC(=O)CN2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 22932533 IKQRGGITUXGXSV-KRWDZBQOSA-N 473.499 4.381 0 40 JIAB O=C(Cn1cnc2ccsc2c1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 23055608 JZNSFNLVFGPNRR-UHFFFAOYSA-N 472.448 4.368 0 40 JIAB C[C@H]1CN(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)c(Cl)c2)C[C@@H](C)O1 23991088 UHOGSRPPULZRHB-GASCZTMLSA-N 486.421 4.232 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC3(CC2)OCCO3)sc(Cl)c1-c1ccccc1 24829849 LEDDLVAOBOFCCL-UHFFFAOYSA-N 464.971 4.023 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1C 26418236 KMQUVBAOEKKBQV-KTLPWFDWSA-N 484.637 4.246 0 40 JIAB COc1ccccc1C(=O)N1CCN([C@@H](C)c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 26618715 RTOCCHKBUUMPDY-HNNXBMFYSA-N 460.456 4.283 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)Nc3ccccc3C)cc2)c1 28606077 BQSJPJAMLNKYHL-UHFFFAOYSA-N 452.532 4.208 0 40 JIAB O=C(NCCCc1ccccc1Cl)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 30869443 NWPYXTGQPJAEPT-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB Cc1ccc(CN(CC(=O)Nc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107084 BIENGZWYKKBXHZ-UHFFFAOYSA-N 472.950 4.207 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)c2cccs2)CC1 32736311 PVHSYZISQCQDLK-UHFFFAOYSA-N 454.379 4.004 0 40 JIAB NS(=O)(=O)[C@@H]1CCCN(c2nc(-c3cccs3)nc3scc(-c4ccccc4)c23)C1 32911823 KPYPOHZRICNMTK-OAHLLOKOSA-N 456.618 4.344 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1 33067811 ZNXQKOOFOXBYNT-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(F)cc4F)nc23)cc1 35424791 KAUZDDKPRPCZQQ-UHFFFAOYSA-N 461.428 4.062 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 38752735 ACQXCFFHIXXBQX-UHFFFAOYSA-N 452.576 4.370 0 40 JIAB CCCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)[C@H](C)c1ccc(Cl)c(Cl)c1 40151435 BZNJKIUSFBEGOC-CQSZACIVSA-N 470.422 4.003 0 40 JIAB C[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44871898 WAHLLDMXEVXOGX-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1OC 44901899 QHMHNLVOTWJLHL-IBGZPJMESA-N 482.602 4.469 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(C)c(F)c2)c(N)c1-c1nc(-c2ccc(C)cc2)no1 46914442 RTOCSPVMNBOORK-UHFFFAOYSA-N 452.515 4.299 0 40 JIAB COc1cccc(CNC(=O)[C@H]2CCCN(c3nc4c(-c5ccccc5)csc4c(=O)[nH]3)C2)c1 49421147 RYRFEFFLHVYQRB-IBGZPJMESA-N 474.586 4.193 0 40 JIAB CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3cccc(I)c3)cc2)CC1 57317108 RJFQJUNGHHOVHV-UHFFFAOYSA-N 491.373 4.238 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643181 BIVWUUJNHXQVPA-UHFFFAOYSA-N 498.562 4.303 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc2n(Cc3ccco3)c(=O)c3sccc3n12 64590648 ISOSUYAYIKFROQ-UHFFFAOYSA-N 465.560 4.040 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c1 67206607 KECGPVJYVWYRFF-UHFFFAOYSA-N 477.542 4.388 0 40 JIAB Cc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1C 67322209 KLAOXBWNNPFEHG-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3cccc(Cl)c3)c2C)c(Br)c1 67322336 FTNMKTURYWLDAM-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB O=C([C@@H]1CCCN(c2nc3ccccc3s2)C1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 90504338 GGHLMFVYWQAYDP-MRXNPFEDSA-N 475.540 4.275 0 40 JIAB O=C(C1=NN(c2ccc(Br)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1ccccc1 96191949 CGDFOJKIKUQAIK-TZIWHRDSSA-N 474.314 4.066 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3cccc4ccccc34)C2)cc1Cl 222534551 HRXHHKZODXKEMO-LJQANCHMSA-N 472.994 4.219 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCc2ccccc2)cc1OC 222883641 BZCKKSYZVVHZMY-IBGZPJMESA-N 464.537 4.119 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223655101 AZVFGIVFIKXHJK-OAQYLSRUSA-N 497.057 4.386 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cccc(C)c3C)cc2)cc1 223917950 MWYQKHWZVHKENO-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB Cc1cccc(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1C 223974287 MJTQWQNJYMDGKH-UHFFFAOYSA-N 468.600 4.085 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)c1 224195354 LIHLBLYLSSMKAP-UHFFFAOYSA-N 471.554 4.037 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1C 224201624 QJSLETHCHGRVIN-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1 224593612 MIGMBRBSJKTYEV-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3Cl)S(C)(=O)=O)cc2)c1 224670590 FSTXVXLWRBOKMH-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)ccc21 225093746 SORWYXMQGPQSLA-UHFFFAOYSA-N 473.620 4.208 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccc(C)cc2)cc1OC 225658815 YEJFDPYVVUQTAD-PGMHBOJBSA-N 466.559 4.040 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COc3c(OC)cccc3OC)C2)o1 257215830 CRVRRKHPWINGJQ-IBGZPJMESA-N 466.534 4.076 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1nc(C)cc1C(F)F)[C@H]2Cc1ccccc1 257255586 KIBVPEJWPHAOTE-UAGMDNNXSA-N 470.564 4.131 0 40 JIAB CC(C)CN1C(=O)C2(CCN(CC(=O)Nc3ccccc3C(=O)O)CC2)C[C@@H]1Cc1ccc(F)cc1 257289320 PYCWYMDMLMFDBF-QFIPXVFZSA-N 495.595 4.044 0 40 JIAB Cc1ccccc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257300874 RWAGZZQEQFQTBO-UHFFFAOYSA-N 484.040 4.114 0 40 JIAB CCn1c(C)nc2cc(C(=O)NC[C@@]3(c4ccccc4)CC[C@H](O)[C@@H](N4CCCC4)CC3)ccc21 257306645 SVEUOMFNKIQALS-YCVJPRETSA-N 474.649 4.432 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2c3ccccc3C[C@H]2C)cc1OC 260746180 UDCHYHBQEMSOEQ-UPHPNCSHSA-N 489.572 4.025 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(OC)c1OC 408563356 LXLUKBLMLKBUFJ-CSKARUKUSA-N 450.457 4.093 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)cc1 408578030 JZVRNBVUBXFWTA-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB Cc1cccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NC2CCCCC2)c1 408579131 MXDHVNZLJSISJH-UHFFFAOYSA-N 497.393 4.484 0 40 JIAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O 408599499 HYYNERDWSQPALY-XQNSMLJCSA-N 479.602 4.107 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408663043 NKFPKSACAFTNAZ-BMGDILEWSA-N 499.350 4.408 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccc(OCc4ccc(F)cc4)c3)C2=O)cc1 409024788 WSCHNUDMFVZOMS-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB O=C1NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(I)c2)N1 409043321 DXDBUWFGJSLNCA-MKMNVTDBSA-N 489.096 4.357 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409252902 VGLFJTWFKLSGOR-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2F)n1C 409351817 WWLIRDIPNRUONI-LJQANCHMSA-N 475.977 4.466 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 409412199 TWNKLFCQYVSEGT-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB Cc1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)cccc1C(=O)N1CCc2sccc2C1 514526715 OOXUVDYLGIJEOG-UHFFFAOYSA-N 484.581 4.163 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc4ccccc4n3)CCO2)C1=O 643556590 LZRQOFPANUOSCJ-LJAQVGFWSA-N 487.600 4.100 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCc3ccccn3)ccc21 643577871 HSQKIAKPEJQFHC-UHFFFAOYSA-N 478.637 4.310 0 40 JIAB O=C(N[C@@H]1CCCN(C(=O)c2ccccc2)C1)N1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1 1115958689 DXHTURLXJNEISA-IFMALSPDSA-N 477.540 4.070 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2)cc1 675635 LRWKEERMZVDRIU-UHFFFAOYSA-N 474.007 4.288 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(C[C@H]1CCCO1)C(=S)Nc1cccc(Cl)c1)OCCO3 891262 DPBCAACFICCCMV-LJQANCHMSA-N 485.993 4.331 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)c2cnccn2)c2cccc(F)c2)cc1OC 921536 NDRNEEHHEVBLEI-VWLOTQADSA-N 492.551 4.470 0 40 JIAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)o2)cc1 1329650 HSHJBEDRYJNDII-UHFFFAOYSA-N 466.972 4.191 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccc(C)cc3)C2=O)cc1OC 2153744 PXHPZGSWLMINKB-PWUYWRBVSA-N 495.579 4.379 0 40 JIAB biogenic CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OC 2735778 AIPDDBZBWHHJGY-RQZCQDPDSA-N 479.316 4.037 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)ccc21 3181390 WTKPZEKTYOWSTD-UHFFFAOYSA-N 481.549 4.227 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)Nc3ccccc3)nc2c1 3229890 HWOQHCOGISTWHB-UHFFFAOYSA-N 469.544 4.368 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)cc1 3294718 PLSKZEUCLSUBDU-GOSISDBHSA-N 496.585 4.267 0 40 JIAB C[C@@]12CCC(=O)N1[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CS2 3378108 XHIFUOUMAUFXOL-VGOFRKELSA-N 460.939 4.068 0 40 JIAB CCCCOc1cccc(C(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)c1 8673542 XLZVPIJUJDJKLP-INIZCTEOSA-N 470.385 4.051 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccc(F)cc1)N(Cc1ccc2c(c1)OCO2)C(=O)c1cnsn1 8680651 JSKHGTHCFFUUKM-QHCPKHFHSA-N 496.564 4.239 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1 8727615 GDGYWQPBUSVKBS-UHFFFAOYSA-N 469.586 4.440 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)CC1=O 8777419 JYDGBPQXCBXOME-IBGZPJMESA-N 459.550 4.062 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1F)c1ccccc1Cl 8810441 PFNHVUKDUPCQGS-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB COc1ccc(CO[C@H]2[C@@H]([C@H]3COC4(CCCCC4)O3)O[C@@H]3OC4(CCCCC4)O[C@H]23)cc1 8833988 HPCBVOSHAUBAEC-GNADVCDUSA-N 460.567 4.457 0 40 JIAB biogenic CCN(c1ccc(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)cc1)C(C)C 8888430 SAAYFZKRXSUZHM-HSZRJFAPSA-N 487.398 4.090 0 40 JIAB Cc1ccccc1-n1c(C)nnc1SCC(=O)N(C)c1ccccc1C(=O)NCc1ccco1 9155180 DQXIUQPNMIGKIF-UHFFFAOYSA-N 475.574 4.162 0 40 JIAB COc1ccc(Cc2nnc(NC(=O)[C@H]3CC(=O)N(c4ccc(C)c(Cl)c4)C3)s2)cc1OC 9190913 LJNUOBUBEUSELF-HNNXBMFYSA-N 486.981 4.100 0 40 JIAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Br)c2)cc1 9237748 AQLJLTLFNSILJW-OALUTQOASA-N 488.411 4.318 0 40 JIAB COc1ccccc1CNC(=O)CN1c2ccc(C(C)C)cc2-c2ccccc2S1(=O)=O 9250408 UYCKTFAAQHLMGO-UHFFFAOYSA-N 450.560 4.311 0 40 JIAB O=c1[nH]c(CSc2nncn2-c2ccccc2)nc2c(Br)cc(Br)cc12 9284174 JQOCZHYNXAADSY-UHFFFAOYSA-N 493.184 4.321 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(F)cc4)o3)c(=O)n2[C@H]1c1ccccc1 9348599 AWFSQRGYRDEXCB-NLZIUFDSSA-N 488.540 4.197 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccccc3F)C2)cc1 9380840 KLCPSMPXWLXXPC-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB O=C(CSc1cn(CCNC(=O)c2ccccc2)c2ccccc12)NCc1ccc2c(c1)OCO2 9394796 FVRBVWVSUNZYNS-UHFFFAOYSA-N 487.581 4.209 0 40 JIAB Cc1c(NS(=O)(=O)c2ccc(Cl)c(NC(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9443621 AHSMHXHGULASCS-UHFFFAOYSA-N 496.976 4.191 0 40 JIAB COc1ccc(C)cc1[C@@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9515516 ADEVEONWNVCQJB-GOSISDBHSA-N 496.585 4.457 0 40 JIAB COC(=O)c1c(NC(=O)CN(Cc2ccco2)S(=O)(=O)/C=C/c2ccccc2)sc(C)c1C 9540375 JEIPKXKJUMTPAX-ACCUITESSA-N 488.587 4.186 0 40 JIAB O=S(=O)(c1ccc2oc(SCc3nc(-c4ccsc4)no3)nc2c1)N1CCCCC1 9578596 RSRYLBJGHPXBPP-UHFFFAOYSA-N 462.578 4.406 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2CCc3ccccc32)nc2ccccc2c1=O 9632992 UCKNXTRCHIFSRA-UHFFFAOYSA-N 457.555 4.384 0 40 JIAB O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)Nc1ccc2c(c1)OCO2 9699624 YBWJPOQXBURPCH-UHFFFAOYSA-N 462.886 4.042 0 40 JIAB Cn1nc(-c2ccc(Cl)cc2)cc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9712578 SWHXVABQLQLBIY-UHFFFAOYSA-N 499.958 4.175 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CNC(=O)Cc1cccc2ccccc12 9752754 BLQWCQJDTYMVLF-UHFFFAOYSA-N 497.551 4.407 0 40 JIAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9757892 SJHIHHNMCJVTDK-FQEVSTJZSA-N 468.406 4.161 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1 9781289 BEMIKTCVBNOQCK-UHFFFAOYSA-N 471.586 4.279 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2cccs2)cc1 9782225 YZGCPZQSHULCST-UHFFFAOYSA-N 452.561 4.070 0 40 JIAB CCCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nc2ccccc2c1=O 9872519 XKTJOYIFWJVLJJ-INIZCTEOSA-N 450.564 4.053 0 40 JIAB Cc1ccccc1-n1c(SCc2ncc(-c3ccc(F)cc3)o2)nnc1N1CCOCC1 9875213 DSGRHLFDSFDNSC-UHFFFAOYSA-N 451.527 4.499 0 40 JIAB CCOc1cccc2sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc12 10186891 PSLLJMZNLOLBSZ-UHFFFAOYSA-N 486.040 4.449 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@@H](C)N(c1cc(Cl)ccc1C)S(C)(=O)=O 10362921 FLWJQKVNOGRCRE-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB O=S(=O)(c1cc(F)cc(F)c1)N(Cc1nnc(-c2ccccc2Br)o1)C1CC1 10628201 CMQPNQWSCJFYGF-UHFFFAOYSA-N 470.295 4.131 0 40 JIAB CNC(=O)NC(=O)[C@@H](C)Sc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 11131404 DWHFQOBNYYENPL-OAHLLOKOSA-N 478.599 4.110 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(C)(=O)=O)cc1)c1nc2c(OC)ccc(Cl)c2s1 12345282 WIKCKNMCFJQSBU-UHFFFAOYSA-N 496.054 4.350 0 40 JIAB CC(C)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1[C@@H](C)c1ccccc1 12353452 CXTGYUSJQVSRQE-IBGZPJMESA-N 486.663 4.323 0 40 JIAB O=C(NCCc1cccnc1)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl 12607687 OKMRCVFHGVYTFJ-UHFFFAOYSA-N 468.337 4.301 0 40 JIAB COc1ccccc1N(CC(=O)NCCC(C)C)S(=O)(=O)c1cccc(C(F)(F)F)c1 12767494 FIZSSUDTIARBKF-UHFFFAOYSA-N 458.502 4.072 0 40 JIAB COc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)CC2)cc1 12773681 FDFULDUYNQNAMG-UHFFFAOYSA-N 484.662 4.276 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N(Cc1ccco1)Cc1cccs1 12789012 PCULSVAVUTUYIS-KRWDZBQOSA-N 462.568 4.110 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499540 BGUHOLRVLCTSCK-DEOSSOPVSA-N 466.630 4.454 0 40 JIAB COc1cccc([C@H]2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[nH]c(=O)c32)c1OC 13567346 PLIXYRIHEAFKPC-OAHLLOKOSA-N 457.939 4.207 0 40 JIAB CC(C)C[C@H](C(=O)N1CCc2cc3c(cc2[C@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O 13592394 GCFLLHCAKJAADK-VGOFRKELSA-N 462.546 4.005 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCCC3)ccc2C)cc1C 13646191 PYYCDMPHOZSRPU-UHFFFAOYSA-N 457.640 4.409 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686575 WQSGVLFUBANOSQ-GCJKJVERSA-N 459.612 4.015 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)ccc21 14141930 LSJPQCRLJQEUNE-UHFFFAOYSA-N 498.564 4.216 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)c1cccc(Cl)c1 14184330 VRVQZEKXWRUUIA-MRXNPFEDSA-N 460.983 4.089 0 40 JIAB Cc1cc(C(=O)CSc2nn3c(=O)c(C(C)(C)C)nnc3s2)c(C)n1CCc1ccccc1 14254319 JFJXXNSOOWUXHC-UHFFFAOYSA-N 481.647 4.480 0 40 JIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 14291366 MECYYTWBAQTJQO-UHFFFAOYSA-N 451.552 4.485 0 40 JIAB COCCCn1c(C)cc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C 15228242 QSCWXVHUPDQUJI-UHFFFAOYSA-N 475.567 4.192 0 40 JIAB CC1(C)CS(=O)(=O)N(c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1=O 15858204 RAQBIULHMWUOFN-UHFFFAOYSA-N 460.861 4.314 0 40 JIAB O=C(Nc1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21 15974714 WUFMLVSCWUWIQP-KEZOAJOQSA-N 469.928 4.494 0 40 JIAB Cc1ccc(C([C@H]2C(=O)N(C)N=C2c2ccccc2)[C@H]2C(=O)N(C)N=C2c2ccccc2)cc1 16292122 ADPNQJYSAMRHJI-DNQXCXABSA-N 450.542 4.064 0 40 JIAB CCn1c(CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)nc2ccccc21 16778807 JBLMWCXCHJEFGX-UHFFFAOYSA-N 458.905 4.440 0 40 JIAB O=C(c1ccc2c(=O)n(-c3ccc(F)cc3)c(SCc3ccccc3F)nc2c1)N1CCOCC1 16839940 CMVRCJCYMJZYKR-UHFFFAOYSA-N 493.535 4.429 0 40 JIAB O=C(c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1)N1CCN(Cc2ccccc2)CC1 17358067 SRPIXQJWIGHOAH-UHFFFAOYSA-N 487.984 4.238 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccc(Br)cc2)cc1 19898787 GWMJGMMZTDDBGR-NRFANRHFSA-N 494.345 4.454 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(F)cccc2F)c(C)c1 20004569 JYTNKCBDZLEKML-NRFANRHFSA-N 458.530 4.418 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C)c1 20009511 PYVHDIKFSRCONA-FQEVSTJZSA-N 458.967 4.185 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(C)c4OC)cc3)CC2)c1 20411640 AMVUZSJDDQFHJB-UHFFFAOYSA-N 489.572 4.236 0 40 JIAB CCOc1ccccc1-c1nc(C(=O)NCCCN2CCOCC2)cc2c1[nH]c1ccccc12 20610374 RHZVNUFTHSVBMQ-UHFFFAOYSA-N 458.562 4.234 0 40 JIAB biogenic Cc1cc(C)cc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3CC(C)C)n2)c1 21797539 VGUABRHSEWPWIN-UHFFFAOYSA-N 491.617 4.474 0 40 JIAB CCOc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(F)cc1 22074080 JEMBYLGAEOJQFM-UHFFFAOYSA-N 481.406 4.378 0 40 JIAB CCOc1ccccc1C(=O)NCC(=O)NCc1ccc(-c2ccc(Br)cc2)o1 22197249 BQVIZTHRDHDRML-UHFFFAOYSA-N 457.324 4.154 0 40 JIAB COc1cc(C(=O)N(C)Cc2ccccc2)c(N(Cc2ccccc2F)S(C)(=O)=O)cc1OC 22254573 AGAGUUUBZVMIAL-UHFFFAOYSA-N 486.565 4.081 0 40 JIAB CN(C)C(=O)[C@H]1CN(C(=O)CCc2ncc(-c3ccc(Cl)cc3Cl)o2)c2ccccc2O1 22281991 NXZQZFNWAPUDGO-HXUWFJFHSA-N 474.344 4.463 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)c1 22307267 HECKQYYDKCGTGE-QHCPKHFHSA-N 480.586 4.093 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O 22918676 BXKABRMRMPZDPJ-HKBQPEDESA-N 494.639 4.307 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1 23110615 CJXVVXWNDAAWSD-YHLJFGAHSA-N 460.640 4.011 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)c1cccc(NS(C)(=O)=O)c1 23743006 OMJIDBDXAYUJIR-UHFFFAOYSA-N 460.559 4.183 0 40 JIAB CCCOc1ccc(Br)cc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21 27516725 DDDUKXCQPWCYDL-FQEVSTJZSA-N 499.369 4.161 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)[C@@H]3C(=O)c3ccc(F)cc3)o2)cc1 27755450 BSICQRNRXRDEDT-JTAQYXEDSA-N 490.409 4.392 0 40 JIAB O=C(Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1O)c1cnn(-c2ccccc2)c1 29698490 IENAOQIGVFTLGA-UHFFFAOYSA-N 468.922 4.284 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 30834232 MLAJUFHXEJLAMC-MNSXOOQPSA-O 456.566 4.143 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)c(C)c1 32623425 BFBCLIFSDWJQQP-UHFFFAOYSA-N 479.341 4.488 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)c1 32908081 PJFWZEJFKJRWHS-UHFFFAOYSA-N 458.609 4.468 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N(C)Cc2ccccc2)c(Cl)c1)c1ccccc1 33642128 PCJXFOIBYYEKCH-GOSISDBHSA-N 472.994 4.417 0 40 JIAB CCn1c(CNC(=O)Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 33730302 LMLPWRXIKKUSHW-UHFFFAOYSA-N 481.622 4.020 0 40 JIAB COc1cccc(-n2c(C)cc(/C=C3/SC(=O)N(CC(=O)N4CCCCC4)C3=O)c2C)c1 33795756 IRDQIHWKRFEEHZ-FYJGNVAPSA-N 453.564 4.152 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Br)c2ccc(F)cc2)cc1 34880621 WFRXMLGVXNMNOX-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB CCOc1ccc(-c2noc(Cn3c(=O)n(-c4ccc(C)c(C)c4)c(=O)c4ccccc43)n2)cc1 38487274 AFFAFVINJXXBOO-UHFFFAOYSA-N 468.513 4.266 0 40 JIAB CCn1c(CN[C@@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 40161523 BHCLFLZETWSONU-SFHVURJKSA-N 456.612 4.090 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3C(=O)N2C)cc1OC 40286912 LMAWVBGAUARXGI-DQEYMECFSA-N 473.529 4.211 0 40 JIAB CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 41086165 NPVIZNDIVDZUQT-UHFFFAOYSA-N 468.564 4.189 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)c1 57491185 NZGZCYQOUQVWIN-UHFFFAOYSA-N 451.573 4.191 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4cccc(O)c4)c(=O)n31)c1ccccc1CC2 58856322 QUKPWHPFFRJMLE-OCEWKHMESA-N 466.562 4.033 0 40 JIAB O=C(Nc1ccc(-c2noc(O)n2)cc1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 62595135 PZSFWEZVRWFXMJ-UHFFFAOYSA-N 488.884 4.288 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(C)ccc3C)Oc3cc(C)ccc32)cc1 64986355 SHJDTQDXZOURTF-XMMPIXPASA-N 466.559 4.215 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc(OC)c1 67217651 OGOJUBNUDUGZFS-UHFFFAOYSA-N 489.525 4.473 0 40 JIAB O=C(CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)Nc1cc(F)ccc1Cl 67219569 CNRDGPYWJJBNTH-UHFFFAOYSA-N 487.896 4.290 0 40 JIAB O=C(NC[C@@H]1CCCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)C1)Nc1cccc(F)c1 69979193 ZWCSTSONTGEUMJ-KRWDZBQOSA-N 479.531 4.313 0 40 JIAB COc1ccc(-c2nc(CC(=O)NC[C@H]3CCN(c4ccc(F)cc4)C3)cs2)cc1OC 95369523 WUAKXIHMEWCAHY-MRXNPFEDSA-N 455.555 4.152 0 40 JIAB CS(=O)(=O)c1ccc(-c2nc(COC(=O)CSc3ccc(C(F)(F)F)cn3)cs2)cc1 95947491 VXSYFKBWXJBPPJ-UHFFFAOYSA-N 488.534 4.463 0 40 JIAB Cc1ccc2nc3c(cc(C(=O)N(CCc4ccccc4)Cc4ccccc4)n3C)c(=O)n2c1 96347348 MLSXZKRHFAPZLK-UHFFFAOYSA-N 450.542 4.380 0 40 JIAB CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n(CC)c12 100820372 CYBXMNBJPMUUSB-VHXPQNKSSA-N 473.620 4.037 0 40 JIAB Cc1noc2nc(-c3ccccc3)cc(C(=O)N[C@H](C)c3cccc(NS(C)(=O)=O)c3)c12 106194075 FSTXCTXJKFURJX-CQSZACIVSA-N 450.520 4.061 0 40 JIAB CC1CCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)CC1 216281308 SLJUGWGROOBFBR-UHFFFAOYSA-N 470.620 4.428 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 222542917 ZLJHFIVYUGGLGO-QFIPXVFZSA-N 483.996 4.048 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1 222643241 AANFLAKBYCBXQN-HSZRJFAPSA-N 481.390 4.214 0 40 JIAB Cc1[nH]c(C)c([C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2cccnc2)c1I 223450230 WVDQVWPREPENKI-OALUTQOASA-N 489.386 4.199 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223546212 VSNVMEVDCFJFIN-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)n1-c1cccnc1 224007703 OZGUZZOXEVOSCC-BJKOFHAPSA-N 455.543 4.482 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1 224013736 GRRYYSGXNALOER-GOSISDBHSA-N 499.460 4.347 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)S(=O)(=O)c2ccc(C)cc2)cc1 225025988 OOOKGFZFGMMWLK-UHFFFAOYSA-N 481.599 4.051 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2)cc1 225401770 SURZQBLVUBOBEV-ZEQRLZLVSA-N 489.626 4.421 0 40 JIAB CCc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 225441952 AYNAKELVDVZNDI-INIZCTEOSA-N 467.006 4.461 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1F 225618130 NQNJJDQUFUENKA-JOCHJYFZSA-N 454.929 4.244 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2)c1 225941892 REKCQWVFIKSATL-UHFFFAOYSA-N 450.604 4.195 0 40 JIAB O=C1CCC(=O)N1CCCC(=O)N1CCCC[C@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257233903 GRFVFMIRNLMDSR-SFHVURJKSA-N 462.472 4.078 0 40 JIAB COc1ccccc1Oc1cncc([C@@H]2CCCN(Cc3ccnc(N4CCCCC4)n3)C2)n1 257306826 SWCVYJBKOOIOFP-HXUWFJFHSA-N 460.582 4.437 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260947498 WCGGGSJUFODDFL-NYHFZMIOSA-N 450.551 4.266 0 40 JIAB Cc1cc(O)nc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 408541719 FKWMNZITJIJUPZ-UHFFFAOYSA-N 468.604 4.092 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)cc2)cc1Cl 408561653 UPKPVDPYPYWKLE-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C1 408597654 ZWRBQAZEBLFLRG-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB CC(C)CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Cl)ccc21 408606367 LRJSMRQFYKWLTC-UHFFFAOYSA-N 461.349 4.433 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c1 408641133 KQFHKGYHDYUXEB-BKMALILDSA-N 474.557 4.188 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1C 408655646 HXNAKOVHJRRKMU-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB COc1ccc(NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1 408737809 OZRZPNKLNGEGKD-DEOSSOPVSA-N 476.529 4.452 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 408869643 SVHNGGPWWVBKHA-QGZVFWFLSA-N 457.777 4.203 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cccc(C)c3)c(=O)n2[C@@H]1c1ccccc1 408988853 RUSRTLIUNMVNQN-JNCGISBCSA-N 480.589 4.244 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 409088193 FIGGRZWUISKDSD-UHFFFAOYSA-N 498.601 4.417 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccccc2OCc2ccc(I)cc2)C1=O 409253494 VCTHIFKYRIACPW-SFQUDFHCSA-N 462.287 4.173 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409331161 MFUUZPWKEJHCLB-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB COc1ccccc1CCC(=O)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575024 JPZYAMWFGYKVLZ-UHFFFAOYSA-N 480.649 4.294 0 40 JIAB CC(=O)N1CCCCCCCN(CCC(C)C)Cc2cc(C(=O)N3CCC[C@@H](O)C3)ccc21 643575117 GJEDXYNBNCILBJ-RUZDIDTESA-N 457.659 4.449 0 40 JIAB O=C(OCC1=C(OC(=O)c2ccccc2)[C@H](F)[C@@H](OC(=O)c2ccccc2)O1)c1ccccc1 1560411830 LXRFQZILKDPAAG-HFZDXXHNSA-N 462.429 4.463 0 40 JIAB Cc1cc(OC[C@]2(O)CCCN(S(=O)(=O)c3ccc(F)cc3F)CC2)cc(C)c1Cl 2037911985 AMFQBHVJWWHWBZ-NRFANRHFSA-N 459.942 4.220 0 40 JIAB COc1cccc(NC(=S)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 920251 UWSQMKCQNLUVBO-UHFFFAOYSA-N 477.542 4.300 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2092339 HNBKFLMKTIMSBH-VLIAUNLRSA-N 498.841 4.175 0 40 JIAB biogenic COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)c1 2373791 ZTGNLOVLYZJQPL-DLBLZJNESA-N 456.592 4.389 0 40 JIAB C[C@@H]1CCc2c(sc3nc(COC(=O)c4ccc(I)cc4)[nH]c(=O)c23)C1 3279328 KKDOKBRNJQDKDS-SNVBAGLBSA-N 480.327 4.071 0 40 JIAB O=C(COC(=O)CCC(=O)c1cccs1)Nc1ccc(Br)cc1Br 3315614 BCTRWNRHPLYNNW-UHFFFAOYSA-N 475.158 4.418 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)c3cc(C)sc3C)cc2)nc(C)n1 3334387 CWUMFGXRLGBEGZ-UHFFFAOYSA-N 472.592 4.174 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nc2ccccc2c1=O 3363413 IVNOKRCYYTUESM-UHFFFAOYSA-N 490.610 4.074 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 3525863 FPQDTPDQGORVAA-UHFFFAOYSA-N 467.459 4.119 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4ccc(OC)cc4nc3Cl)C2)cc1 4165175 JAROKKSYQWKDDE-OAQYLSRUSA-N 467.909 4.448 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(OC)c3OC)C2)cc1OC 4201262 YFSUMWXOQHTQKG-NRFANRHFSA-N 482.558 4.261 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1 4400762 IHNBXKAYRKYHJD-UHFFFAOYSA-N 478.574 4.110 0 40 JIAB CC[C@@H](C)Cc1c(C)sc2nc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c(=O)c12 8723921 XYTVXESSYGLVNX-TZMCWYRMSA-N 473.620 4.407 0 40 JIAB CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Br)cc2)cc1OC 8843627 NBIGMBDCEJMVQU-LJQANCHMSA-N 460.328 4.123 0 40 JIAB C[C@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2cccs2)C1=O 8941787 VIDCJRDUQOLFDC-NZQKXSOJSA-N 498.402 4.183 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)cc1 9223039 WEHHTPJCKBZNLO-MRXNPFEDSA-N 450.926 4.243 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238881 CWEMNPFRBPFGDN-QZTJIDSGSA-N 463.485 4.402 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N(Cc3ccc(F)cc3)C3CC3)c2)S1 9385234 UQMIELBZLZUDEA-JOCHJYFZSA-N 496.608 4.299 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1ccccc1 9410037 HQXUXTUUGBWZGT-FQEVSTJZSA-N 453.498 4.499 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4ccc(Br)c(C)c4)C3=O)ccc2c1 9491554 DATSXSBSOJKMMM-DEOSSOPVSA-N 496.361 4.325 0 40 JIAB COc1cc(OC)c(C(=O)OCC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)cc1OC 9509922 INMYOHSFPVUUPK-FQEVSTJZSA-N 478.501 4.149 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)C3=Cc4ccccc4OC3)c2)c(=O)n(-c2ccccc2)n1C 9579440 OIDKWSJADKALEH-UHFFFAOYSA-N 480.524 4.151 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)NCc1ccc(OC)cc1 9594046 HIAPPQVHVDNOLH-UHFFFAOYSA-N 466.607 4.173 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(F)c(Cl)c2)cc1S(=O)(=O)N1CCCCC1 9633070 QYXJDNQMEPNKGO-UXBLZVDNSA-N 452.935 4.314 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2cc(Br)cc(S(=O)(=O)N3CCC(C)CC3)c2)cc1 9662710 MBFGFWSAGJBBQP-UHFFFAOYSA-N 494.411 4.080 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)N4c5ccccc5C[C@H]4C)cc3C2=O)c1 9663588 UHOWXWCFRMSSJO-GOSISDBHSA-N 468.509 4.239 0 40 JIAB O=C([C@H]1CCCN1C(=O)c1cccs1)N(Cc1cccs1)c1ccc2c(c1)OCCO2 9684770 WJNUOXBKOLBKBV-GOSISDBHSA-N 454.573 4.419 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN(C)S(=O)(=O)c1cccs1 9764586 VWGDIAVTCOEJSL-UHFFFAOYSA-N 483.409 4.050 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1 9765366 SGEYIWKQLHWVGJ-UHFFFAOYSA-N 497.661 4.224 0 40 JIAB C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)CC1=O 9882407 SUMITDBMDJRIEN-OFNKIYASSA-N 455.558 4.207 0 40 JIAB COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9963793 KCJPHWMBEBZBDZ-UHFFFAOYSA-N 456.930 4.210 0 40 JIAB CCOc1ccc(CN(C)C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 10166120 BZUUDAGSPINAKZ-UHFFFAOYSA-N 459.905 4.187 0 40 JIAB O=C(Nc1cccc(Cl)c1Cl)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 10511098 MELMOSSWCRFHRC-UHFFFAOYSA-N 459.259 4.305 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1 10556866 ZIBZYHUOECSMSL-UHFFFAOYSA-N 491.613 4.139 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 10767148 HIWVNKGGZYWBFW-SNVBAGLBSA-N 459.977 4.190 0 40 JIAB CN(CCCC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1)S(=O)(=O)c1ccc(F)cc1 11074595 QXVIYYSASFWMFC-UHFFFAOYSA-N 455.555 4.024 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(c2cccc(Cl)c2)CC1 12515085 XISPQMXVKWDYDX-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB O=C(Nc1ccc2[nH]ncc2c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1 12525648 MUAUBRCIQOZWKT-VWLOTQADSA-N 470.554 4.244 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)O[C@@H](C(=O)c3ccccc3)c3ccccc3)c2)C[C@@H](C)O1 12616162 IXGNERUDXMMDKS-XMERXJNXSA-N 493.581 4.266 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)c1 12714477 BRJXYHRWFHLERX-RUZDIDTESA-N 471.561 4.129 0 40 JIAB C[C@@H](NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 12759157 STVQLHNFUWYZQN-QGZVFWFLSA-N 455.605 4.095 0 40 JIAB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1 12854211 DNWGNJPDNVHTKR-UHFFFAOYSA-N 497.598 4.108 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nnc(-c3cccnc3)n2Cc2ccco2)C1=O 12871203 PVVIZXOGCVHEPY-NRFANRHFSA-N 491.548 4.434 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C1CCN(C(=O)c2ccccc2C)CC1 12910716 UAEXAJPFDHOALR-UHFFFAOYSA-N 486.410 4.015 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N[C@@H](C)c1ccccc1Cl 13030281 KFPJCQCPPQMNDM-AWEZNQCLSA-N 452.780 4.159 0 40 JIAB COc1cc(C(=O)OCCOc2cccc(C)c2)ccc1OCC(=O)Nc1ccc(F)cc1 13075096 PHOGAJSWCYYPSD-UHFFFAOYSA-N 453.466 4.396 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504921 OWRQRMRAYFGNOQ-MHZLTWQESA-N 468.605 4.258 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)cc1 13506926 ZQOMEJAQGJOYBA-SANMLTNESA-N 473.573 4.460 0 40 JIAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)Nc1nc(-c2ccccc2)cs1 13573100 UJGIGHWQQJQINO-DOTOQJQBSA-N 482.656 4.048 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(C)cc1)S(C)(=O)=O 13686102 NIDKMICUSGCJMI-XMMPIXPASA-N 479.602 4.108 0 40 JIAB Cc1cc(=O)oc2cc(O[P@](=O)(O)O[P@](=O)(O)Oc3ccc4c(C)cc(=O)oc4c3)ccc12 15206687 ASNINZSLHVVXOQ-UHFFFAOYSA-N 494.285 4.191 0 40 JIAB in-vitro CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1 15781334 JUUAHCPCPMPZFF-UHFFFAOYSA-N 474.579 4.330 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cn1)c1cccc(Cl)c1Cl 16383845 WWOLQOZABLYMSY-UHFFFAOYSA-N 452.104 4.120 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3cccc(C)c3)CC2=O)c1 16903114 BWUBOTLCAFNDSL-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB Cc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1 19941582 ZCUSXBHMRYLUFE-MHZLTWQESA-N 497.647 4.467 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(SC)cc2)c(Cl)c1 20022959 NTRCXXIMEQPFBX-CQSZACIVSA-N 457.017 4.006 0 40 JIAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cccc(Cl)c2)cc1 20323535 JBNYATLKYFOIGU-RWEWTDSWSA-N 467.934 4.441 0 40 JIAB COC(=O)[C@@](NC(=O)c1ccccc1C)(Nc1ncc(Cl)cc1C(F)(F)F)C(F)(F)F 20494861 VDGPXFIRLKYAAZ-INIZCTEOSA-N 469.769 4.336 0 40 JIAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)[C@@H]2COc3ccccc3O2)sc1C 21825880 MOXDSFDDKXBKGK-FQEVSTJZSA-N 452.532 4.044 0 40 JIAB COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)NC(c2ccccc2)c2ccccc2)c1 22230278 GTOAPYJPVUJRKS-HSZRJFAPSA-N 464.587 4.063 0 40 JIAB CCOc1cc2c(cc1NC(=O)CN1CCCN(Cc3ccc(Cl)cc3)CC1)O[C@H](C)C2 22929560 RMXBSCIVSSHNKG-GOSISDBHSA-N 458.002 4.209 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nccn2Cc2ccccc2)c1 24715808 CZNKBEPQHNHDAE-UHFFFAOYSA-N 493.054 4.346 0 40 JIAB COC(=O)c1cn(CC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c2ccccc12 26391538 QCXUBSWDYKTWML-UHFFFAOYSA-N 462.527 4.494 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)c1 28328788 BZJGOFGAHZVDNL-UHFFFAOYSA-N 464.952 4.123 0 40 JIAB Cc1ccc(NC(=O)Cc2ccc(NC(N)=O)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 29574416 OHFBCRFDXIKBRO-UHFFFAOYSA-N 472.954 4.121 0 40 JIAB CC(=O)c1ccc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccc(Cl)cc2)ncc1Cl 32624115 JXIWUPSAYTWBKX-UHFFFAOYSA-N 479.341 4.488 0 40 JIAB Cc1ccc(C)c(NC(=O)Cn2c(CN3CCCCC3)nc3sc4c(c3c2=O)CCC4)c1 32747297 YPGVGGFXLDMVRE-UHFFFAOYSA-N 450.608 4.188 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1 32892968 IDJBNCDZVKKNGE-UHFFFAOYSA-N 450.560 4.237 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccccc3Cl)nc(O)c2C1 33331774 OOXIFKMFGRXTFQ-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB O=C(NCc1ccncc1)[C@H]1c2ccccc2C(=O)N(c2ccc3c(c2)OCO3)[C@H]1c1cccnc1 33408356 DMBVHEWKCAFCEG-UIOOFZCWSA-N 478.508 4.007 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 34719731 QSNDOQQJVJRJMO-QFIPXVFZSA-N 497.621 4.080 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(F)cc1F)C(c1ccc(F)cc1)=N2 35372749 MCTLLLJFXWDLEY-UHFFFAOYSA-N 460.525 4.489 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3cccc(C(=O)O)c3)nn1-c1ccccc1)C2 36366711 RLUIGNPSMDUOPY-UHFFFAOYSA-N 455.470 4.411 0 40 JIAB Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CCN2CCN(c4ccccc4)CC2)n3C)cc1 57264325 QKTIDJOEGHZCPP-UHFFFAOYSA-N 453.590 4.499 0 40 JIAB Cc1cc(C)c(OCC(=O)N2CCN(c3c(N)cccc3Cl)CC2)c(Br)c1 57332202 HFQKOIOMLRZQJX-UHFFFAOYSA-N 452.780 4.029 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccccc1 59418565 GTXDIQQXFQGZBS-ODFZLOHPSA-N 460.599 4.096 0 40 JIAB CCOC(=O)c1ccc(N2CCCN(C(=O)Nc3cccc(COC[C@H]4CCCCO4)c3)CC2)nc1 62633011 QEKPRPNMYKNDDA-XMMPIXPASA-N 496.608 4.088 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817223 XYQPTQUMPBAQRJ-UHFFFAOYSA-N 491.617 4.326 0 40 JIAB CCn1nc(C(=O)Nc2nc(-c3ccccc3)c(-c3nccn3C)s2)c2ccccc2c1=O 71794118 AADOAHVBCPQRQQ-UHFFFAOYSA-N 456.531 4.193 0 40 JIAB CCOc1ccc(Oc2cc(CNC(=O)c3ccc(N4C[C@H](C)O[C@H](C)C4)nc3)ccn2)cc1 95364859 RFXILFVJNJGMHE-KDURUIRLSA-N 462.550 4.211 0 40 JIAB Cc1cccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@@H]5C(=O)O)c(=O)c3Cl)CC2)c1C 101094357 PSDDTMXSHBUCNJ-OZVXJVRASA-N 497.039 4.076 0 40 JIAB COc1ccccc1N1C(=O)C[C@H](N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1=O 105330980 KHCCXOHYXLRAGS-DEOSSOPVSA-N 491.538 4.013 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)NCCc2ccccc2)n1CC 108980662 CNEFTIWUAAFWAD-UHFFFAOYSA-N 454.596 4.035 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 138874030 UQEYEXJEDCLQLJ-HSZRJFAPSA-N 485.584 4.033 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(OC(C)C)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223113750 ILSQVMIBWATAQO-DEOSSOPVSA-N 458.624 4.386 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223495150 RWXUHFKCCUTJPG-RUZDIDTESA-N 490.575 4.306 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H](C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223800949 QWBJUGZIYNGMMS-HNNXBMFYSA-N 473.422 4.467 0 40 JIAB Cc1ccc(CN(C(=O)CCCN(c2ccccc2)S(C)(=O)=O)[C@@H](C)C(=O)NC2CCCC2)cc1 223812729 FHKPGUCGPJHWAZ-QFIPXVFZSA-N 499.677 4.017 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccc(F)cc1F 224813831 VEGFPXQHLSFITB-UHFFFAOYSA-N 462.493 4.043 0 40 JIAB Cc1cccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1C 224847069 NNAMBMCRKPHRJU-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1Cl 224893224 ZOUCLSVPUPQXFK-HNNXBMFYSA-N 472.950 4.418 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccccc2-c2ccccc2)S(C)(=O)=O)c1 224902481 XXAQUTZRYYDZMQ-UHFFFAOYSA-N 466.603 4.403 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225135569 FPANIFUNYDATQL-VWLOTQADSA-N 478.564 4.378 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225245871 LFYGMABLPGZCAR-JOCHJYFZSA-N 462.974 4.070 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225406820 JXZOOQCURPAOGP-HSZRJFAPSA-N 473.573 4.142 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 225870644 UANNWLCQBVHWSW-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cc(Br)cc2C)CC1 226048058 DFSGEQIUTPOKAJ-UHFFFAOYSA-N 499.402 4.253 0 40 JIAB Cc1nc(-c2ccccn2)sc1C(=O)N1CCC[C@@]2(C[C@@H](Oc3ccccc3F)CO2)C1 257221897 DQZUZIUJWDCGPR-MZNJEOGPSA-N 453.539 4.495 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3Cc3ccccc3OCC(=O)O)O[C@H]21 257223574 DXZAIKILOWGARX-FPRSRYDQSA-N 453.535 4.050 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1C[C@@H](c2ccc(F)cc2)[C@@]2(CCCCC(=O)N2C)C1 257271064 MWQAXOLEGHKWCG-LBNVMWSVSA-N 474.580 4.390 0 40 JIAB Cc1nc([C@@H]2CCCN2C(=O)CCc2nc3ccccc3[nH]2)ncc1C(=O)Nc1ccc(F)cc1 257320278 VVZXFQLSJYEWNR-QFIPXVFZSA-N 472.524 4.349 0 40 JIAB C[C@H](CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 260854535 ZLEQRRXPXBEICS-AEFFLSMTSA-N 469.434 4.455 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408588284 FKKKHKFLYNNHGZ-UHFFFAOYSA-N 468.600 4.486 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408663522 YNFOKEVMLWGGMR-NRFANRHFSA-N 488.540 4.187 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c(C)c1 408664362 BVEUBJJXTFYWNS-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccccc1OCC 408737571 DHPGFHVBXOJJPB-ZDQFFALBSA-N 490.625 4.320 0 40 JIAB CC(=O)Oc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1 409219902 WJXJHIZJXCKTEJ-VCHYOVAHSA-N 460.305 4.294 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409252041 BIIZYKLWCHRUPD-UHFFFAOYSA-N 474.966 4.235 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)c1 409407369 FLJLOEDPNXYARQ-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB Cc1nc(CN2CC[C@]3(CN(C(=O)/C=C/c4cccs4)C[C@@H]3c3cn(C(C)C)cn3)C2=O)cs1 585106445 HMYYFBHWGIBQRG-QHQLGWPKSA-N 495.674 4.349 0 40 JIAB CC(C)N1CCC(C(=O)N2CCC3(CCCCCCOc4ccccc4C(=O)NC3)CC2)CC1 618017768 PDDLRODKIBFYAI-UHFFFAOYSA-N 469.670 4.489 0 40 JIAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccc(Cl)cn1)CCOc1ccccc1C2=O 2037980954 OLKJIQJHPUQKDB-WMZHIEFXSA-N 458.002 4.277 0 40 JIAB C/C(NCCC(c1ccccc1)c1ccccc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O 1273519 WXNIZYBURKKIOA-LKUDQCMESA-N 453.542 4.351 0 40 JIAB COc1ccc(NC(=O)[C@H](C(C)C)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)cc1 1418945 FULIZKLYTLQLIT-SANMLTNESA-N 471.561 4.132 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)cc2)N2NC=NC2=N3)cc1 2231585 ZCPXEGOKYXYPQK-DQEYMECFSA-N 466.497 4.286 0 40 JIAB COc1ccc(CCN/C=C2\C(=O)N(c3cc(OC)ccc3OC)C(=O)c3ccccc32)cc1 2242051 RVRKWIIWSOCCLU-QJOMJCCJSA-N 458.514 4.073 0 40 JIAB CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 2404070 ZJTDXKMLRLJNAF-QFIPXVFZSA-N 455.561 4.386 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc(OC)c1OC 2424250 IBJMYQBHABGGSQ-QFIPXVFZSA-N 485.508 4.318 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC)ccc4ccccc34)c(=O)n2[C@H]1c1ccccc1 2479181 UONGNXIYOHDWDX-ASSGYOTOSA-N 498.604 4.350 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccs3)n2CCc2ccccc2)cc1 2655979 OVTXLLJHXROVKW-UHFFFAOYSA-N 477.615 4.003 0 40 JIAB O=C(Cn1cc(C(=O)c2ccc(Cl)cc2)c(=O)c2cc3c(cc21)OCO3)Nc1ccc(F)cc1 2688350 GYORMEXUXYSEGS-UHFFFAOYSA-N 478.863 4.392 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)cc1 3009452 LGOPDVNTFGSPRY-UHFFFAOYSA-N 498.948 4.178 0 40 JIAB Cc1ccc2[nH]c(S[C@@H](C)C(=O)Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2c1 6153534 VTZPLIHGYOLDNE-INIZCTEOSA-N 458.609 4.165 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 8677076 OYGYXURJQFLIJO-QFIPXVFZSA-N 485.631 4.351 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2 8753790 GPFQYQMFCBECAM-GOSISDBHSA-N 479.606 4.160 0 40 JIAB Nc1nccnc1C(=O)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 8901167 DWYYMNXZRPRWCF-UHFFFAOYSA-N 479.949 4.226 0 40 JIAB CCn1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 8974433 ZSQPFKUQCIPXMC-UHFFFAOYSA-N 491.592 4.288 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(=O)c3c4c(sc3[nH]2)CCC4)sc(C)c1C 9070111 NINXRYQSYRZTPG-UHFFFAOYSA-N 463.606 4.059 0 40 JIAB CC[C@@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C)c1C 9095861 ADIJECXWUNPMSA-LJQANCHMSA-N 455.559 4.010 0 40 JIAB CCCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCCCC3)cc21 9119297 SCZZAXPEIGOBOC-UHFFFAOYSA-N 458.555 4.382 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)cc1 9125912 BGDZEVMGRMUFHS-RUZDIDTESA-N 459.546 4.270 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OCC 9223325 YZUHBATUQKCJMP-SSOJOUAXSA-N 463.534 4.304 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c(c2=O)[C@@H](C)[C@@H](C)S3)cc1 9232056 ZQVIZKMFPVPLBC-JKSUJKDBSA-N 467.616 4.247 0 40 JIAB Cc1cc(NC(=O)CSCC(=O)OCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)no1 9283617 SUYJSMJAMQRSQI-UHFFFAOYSA-N 477.542 4.240 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9482011 JHQOBSUQWKBMOY-OAQYLSRUSA-N 451.592 4.412 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)c3nnc(-c4cccs4)o3)nnc2N2CCOCC2)cc1 9609745 IFLRKVYHEPDKHR-OAHLLOKOSA-N 454.581 4.377 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N[C@@H]3CCSc4ccccc43)cc2)cc1 9778042 WNXSMSUEWXGJLF-HSZRJFAPSA-N 480.611 4.335 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1 9813040 XIWRMBUENOHUOU-UHFFFAOYSA-N 495.370 4.127 0 40 JIAB COc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)cc(Cl)c1OCC(N)=O 10260526 OYTPBJKYGURSST-UHFFFAOYSA-N 458.873 4.074 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccc(C)cc2)cc1 10449739 RQXLTPVFRBXFRU-LJQANCHMSA-N 450.560 4.177 0 40 JIAB O=C(NCc1ccc(N2CCOCC2)nc1)c1cccnc1Nc1cccc(C(F)(F)F)c1 10718509 XTQZMXRMYYEPCQ-UHFFFAOYSA-N 457.456 4.006 0 40 JIAB CCCn1c(SCc2cc(-c3ccc(OC)cc3)no2)nc2cc(S(N)(=O)=O)ccc21 11394980 HIKUPZUDMLCBJW-UHFFFAOYSA-N 458.565 4.050 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)OCc3nc(-c4ccccc4Cl)no3)cc2C1=O 12615311 XTHBKRJBVSRWRD-UHFFFAOYSA-N 453.882 4.389 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccc(Br)cc2)CC1 12997666 AEXNCFXOEIGHQM-FPYGCLRLSA-N 457.324 4.068 0 40 JIAB Nc1cccc(S[C@H]2CC(=O)N(c3ccc(C(=O)OCC(=O)c4ccc(Cl)cc4)cc3)C2=O)c1 13576319 YDWLBEMXSZPQAU-QFIPXVFZSA-N 494.956 4.386 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)c1 13669922 MGGZGAJGVDZVOU-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O 14094949 AIGOEBXLKFLPDB-AREMUKBSSA-N 477.948 4.342 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)[C@H](C)Sc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1 14202344 OUXXPOIOJHARDV-AWEZNQCLSA-N 479.606 4.243 0 40 JIAB COc1ccc(CCC(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 15373250 AZCZXWZSGVKKBO-UHFFFAOYSA-N 462.546 4.256 0 40 JIAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CN2CCN(c4ccccc4)CC2)c2ccccc23)c1 16349515 OFHYDFSSHRLJMJ-MUUNZHRXSA-N 484.625 4.054 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1 16741594 CSCXTMUUPHUEQB-LJQANCHMSA-N 492.484 4.436 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)c4nc(S(C)(=O)=O)ncc4Cl)cc3)sc2c1 16752718 DIVDQYABSQFCTC-UHFFFAOYSA-N 458.952 4.371 0 40 JIAB CC(C)Oc1ccc(CNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20106483 DXQWLQXTGMZVGV-UHFFFAOYSA-N 483.005 4.125 0 40 JIAB CCc1nc2sc([C@H](c3ccc(C)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854913 CYQMYMMWBPBHGY-NRFANRHFSA-N 451.571 4.418 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccccc3CSc3nc4nc(C)cc(C)n4n3)CC2)c1 23008431 WNEYDXHWRDAREC-UHFFFAOYSA-N 472.618 4.304 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 23150447 ZXSLENYNDQKGRT-UHFFFAOYSA-N 478.979 4.105 0 40 JIAB C[C@]1(c2ccc(F)c(F)c2)NC(=O)N(CN2CCC(c3nc4ccccc4s3)CC2)C1=O 23936251 KZFOZMBTDCZXBQ-HSZRJFAPSA-N 456.518 4.179 0 40 JIAB O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Cl)o2)n1CCCN1CCOCC1 24669847 TVIVRQOVQXBMCQ-UHFFFAOYSA-N 498.008 4.115 0 40 JIAB Cc1ccc(N(Cc2ccccc2)C(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1 24746473 PJPFLWBOTLXYHD-UHFFFAOYSA-N 468.550 4.002 0 40 JIAB C[C@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1 24978877 ZFDAOXHFWKUFHM-HXUWFJFHSA-N 466.029 4.039 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CCNC(=O)CCC(=O)c2cccs2)cc1 25049198 JAONKLMSQRPDHH-UHFFFAOYSA-N 477.586 4.094 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@@](C)(c3cc4ccccc4o3)C2=O)c2cccs2)cc1 30345994 ILYKBDFMJRUZSF-OZXSUGGESA-N 473.554 4.476 0 40 JIAB Cc1ccc(NC(=O)CSC2=N[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)cc(Cl)c2)c(C)c1 32640010 SMCOMKJZWMRICC-OALUTQOASA-N 498.457 4.324 0 40 JIAB CCOC(=O)c1cc(C(C)C)sc1NC(=O)COC(=O)C[C@H](NC(C)=O)c1ccccc1Cl 32922401 NDMZFJIVLMXVJJ-SFHVURJKSA-N 494.997 4.451 0 40 JIAB CC(C)Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 33249346 GTIPJHZOSSBJAF-UHFFFAOYSA-N 472.994 4.392 0 40 JIAB COc1ccc(CNC(=O)CSc2ncnc3nc(N4CCc5ccccc5C4)sc23)cc1 35533875 GUMPXZGYEPKGKI-UHFFFAOYSA-N 477.615 4.066 0 40 JIAB COc1ccc2c(c1)c([C@@H](C(=O)O)N1CCC(c3noc4cc(F)ccc34)CC1)cn2CC(=O)O 36360306 FGPVGQUQPAJVOO-DEOSSOPVSA-N 481.480 4.020 0 40 JIAB CCN(CC)Cc1cccc(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(OC)cc3)c2)c1 40139150 RCTIOYUEKZMIEB-UHFFFAOYSA-N 481.618 4.268 0 40 JIAB CCOc1ccc(-c2noc(CCC(=O)NC[C@@H](c3ccccc3OC)N3CCCCC3)n2)cc1 40156822 FWYOXBDTIOIHDO-QHCPKHFHSA-N 478.593 4.420 0 40 JIAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc2c(c1)OCCCO2 64987221 ZWTFILILBFDGBC-UHFFFAOYSA-N 458.971 4.188 0 40 JIAB COc1ccc(-n2c(C)c(C(C)=O)c3cc(OCc4nnn[nH]4)c(Br)cc32)cc1 68755315 YOBFNRPYBYOTJD-UHFFFAOYSA-N 456.300 4.005 0 40 JIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2 77200774 OQFQIECZZMAYQZ-UHFFFAOYSA-N 490.560 4.226 0 40 JIAB Cc1nc(S(=O)(=O)CCCS(=O)(=O)c2ccccc2)n([C@@H](C)[C@H]2C[C@H]3CC[C@H]2C3)c1C 109048908 AOVAPDSMHCEHFR-BPBCIEFSSA-N 464.653 4.135 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2/C(=O)N(c3ccc(Cl)cc3)C(=S)N2C)c2ccccc21 111672842 HBCNZYAEAOSHQK-HMAPJEAMSA-N 497.020 4.052 0 40 JIAB O=C(COCC(=O)Nc1ccc(OCCC2CCCCC2)cc1)NCc1ccc2c(c1)OCO2 199409519 QDTKAXPERRPPMD-UHFFFAOYSA-N 468.550 4.036 0 40 JIAB Cc1cc(C)cc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 222658930 GICUPOQOFVTOSJ-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc2c(c1)CCCC2 223091306 COWXSEBHRYMGTQ-VWLOTQADSA-N 454.636 4.375 0 40 JIAB OCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2F)o1 223595147 KKIIXZXMESFDPA-RTBURBONSA-N 462.344 4.208 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)c(C)c1 224802258 DSZKQPPPBARQBJ-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)ccc1Cl 224950343 QQXNFWVYAPSXOT-UHFFFAOYSA-N 456.395 4.388 0 40 JIAB COc1cccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@@H](C)C(=O)NC2CCCCC2)c1 224952033 JPDVVQYTOKORQV-FQEVSTJZSA-N 480.605 4.265 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)cc1OC 225311222 SPGCLGQRFWKJLO-UHFFFAOYSA-N 496.629 4.259 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225404793 ZRNCKKFWHLXRRG-SJORKVTESA-N 477.399 4.169 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(C)cc2)cc1 226000483 REQQOVRVDBTKRR-UHFFFAOYSA-N 472.607 4.063 0 40 JIAB S=C(NCc1ccc2c(c1)OCCO2)Nc1nc(N2CCCCCC2)cc(N2CCCCC2)n1 226014558 MWZKRXDZXZVICR-UHFFFAOYSA-N 482.654 4.105 0 40 JIAB CCN([C@H]1CCOC2(CCN(Cc3ccccc3-c3ccccc3F)CC2)C1)S(C)(=O)=O 257341017 ZIMBDTQTBWXTII-NRFANRHFSA-N 460.615 4.288 0 40 JIAB COC(=O)[C@H]1CN(C(=O)[C@H]2CCCN(Cc3c(Cl)cccc3Cl)C2)c2ccccc2O1 260830704 QFTTXOUHRKZTJO-YCRPNKLZSA-N 463.361 4.173 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)c1 408555825 GSGTYGDVSGGXQY-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)Nc1cccc(Br)c1 408584373 OVYIKAQRGFPSDS-UHFFFAOYSA-N 487.803 4.341 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408642437 DVVZOAGKKDYDND-KDIGXEEGSA-N 499.350 4.049 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(Cl)c(Cl)c1 408644672 HTCCRSZHYDRMJO-UHFFFAOYSA-N 466.342 4.492 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408671280 TZAUDGAQZWGYOQ-GOZXTGFESA-N 492.959 4.309 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4)o3)c(=O)n2[C@H]1c1ccc(C)cc1 408836361 QLRCNGXLDPKUNL-ZMIGGIFCSA-N 484.577 4.367 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 409132177 OZYFZZGZXQJJPK-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccc(Cl)cc3)CC2=O)cc1 409170953 YIQSZWSPOURIGE-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409344454 JPAFEXDJOCZMJC-SFHVURJKSA-N 451.596 4.445 0 40 JIAB COCCn1ccc2c(OCC(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)cccc21 575443207 LYRKHRLJLCKZRY-HXUWFJFHSA-N 452.580 4.153 0 40 JIAB Cc1cnn(CCOc2cccc(CN3CCC[C@@](O)(COc4ccccc4F)CC3)c2)c1 585270635 HDMZUKRNWJRKND-SANMLTNESA-N 453.558 4.206 0 40 JIAB O[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3ccnc3)c2)CC1 585271830 OWTLBYLJYWSKRB-SANMLTNESA-N 453.558 4.287 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nncs2)cc1)c1ccc(CCC(F)(F)F)cc1 1631938047 HAGWZOAYLMOXAV-UHFFFAOYSA-N 456.471 4.086 0 40 JIAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccc(C)cc3)CCOc3ccccc3C(=O)N[C@H]2C1 2037978500 ZDVHPXDBYPJTPS-RSXGOPAZSA-N 463.622 4.027 0 40 JIAB COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)Nc2ncc(C)s2)cc1 812987 WPCYLQUSEQROJK-UHFFFAOYSA-N 451.577 4.362 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C(=O)Nc2ccc(F)cc2)c1C 871256 NJGFROMNPSCNEZ-UHFFFAOYSA-N 456.451 4.216 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)n1 907037 GNHGWJLIYBLVRY-UHFFFAOYSA-N 450.593 4.398 0 40 JIAB Cc1ccc(C)c(NC(=S)N(CCCN2CCOCC2)Cc2cc3cccc(C)c3[nH]c2=O)c1 920064 LNMLJALCWFVNKW-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923427 QMFJKFCFPYQGLG-UHFFFAOYSA-N 454.573 4.298 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 982618 HEBWDEVDVSFVKA-UHFFFAOYSA-N 450.866 4.162 0 40 JIAB COC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 1247802 NRLWNLRENGDLEJ-DYVFJYSZSA-N 474.604 4.207 0 40 JIAB COc1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1Cl 1784947 MSEQUNIGFJGFBN-GFCCVEGCSA-N 460.987 4.305 0 40 JIAB O=S(=O)(c1ccccc1)c1cnc2cc3c(cc2c1N1CCN(c2ccccc2)CC1)OCCO3 2693056 ZHTYBVCLKJSILN-UHFFFAOYSA-N 487.581 4.165 0 40 JIAB C[C@@H]1CCCCN1C(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1 3300224 WHKACARSKNYHLB-UTKZUKDTSA-N 450.564 4.273 0 40 JIAB O=C(Nc1ccccc1)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 3352716 KXFPZBZGSCITSI-QFIPXVFZSA-N 453.951 4.350 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc6c(c5)OCO6)c(=O)n42)c2ccccc2CC3)c1 3770259 OHZRXTLLBVFRDZ-ORVZPOCUSA-N 494.572 4.056 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CSc3nncn3-c3ccccc3)cc2)cc1 8710420 WZUQCYVRIZDDPU-UHFFFAOYSA-N 459.531 4.259 0 40 JIAB CCCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2cc(Cl)ccc2c1=O 8750805 UCDICKKUZAILOP-HXUWFJFHSA-N 457.983 4.152 0 40 JIAB COCCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 8790385 HBHJWRBEHWGLCB-AHWVRZQESA-N 494.551 4.027 0 40 JIAB biogenic O=C([C@@H]1CN(C(=O)CSc2nc3ccccc3s2)c2ccccc2O1)N1CCCCC1 8848094 MPWYNZIOWYNQCF-IBGZPJMESA-N 453.589 4.195 0 40 JIAB COc1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(F)cc3)n2)c(OC)c1 8852059 BVBISHRBBCZBIN-UHFFFAOYSA-N 461.540 4.211 0 40 JIAB Cc1ccsc1CN(C(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1 8916964 JCPVEWRIGRWMLJ-UKRRQHHQSA-N 462.420 4.347 0 40 JIAB COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)c1 8921141 BYAYVDOLJWXPCX-RUZDIDTESA-N 496.357 4.474 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2cccc(OC)c2)cc1 9287963 BNRSMZXOZWBFTB-XMMPIXPASA-N 489.528 4.079 0 40 JIAB CCOc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCCCCC3)s2)cc1OCC 9391050 KAWCJYPHUVFWCB-UHFFFAOYSA-N 464.613 4.083 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2cc(S(N)(=O)=O)ccc21 9465215 KCDWXQAFJGDUIU-JTQLQIEISA-N 473.407 4.130 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c1C 9466085 AUBBBTZEEJPJNO-CYBMUJFWSA-N 469.489 4.162 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9515016 AWPLVPYZENPROK-VAWYXSNFSA-N 459.525 4.148 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCC3CCCCC3)nc3ccccc3c2=O)cc1OC 9579965 KZEJGEVUUDWCAQ-UHFFFAOYSA-N 467.591 4.192 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)c2cccc(Cl)c2)cc1 9601221 CPFFBFJCDSJABW-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4cccs4)n[nH]3)n2)cc1OC 9669415 ZTCYFNUMSYASOZ-UHFFFAOYSA-N 459.578 4.405 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)cc1C 9738613 JVHFFQRXGOFSQR-UHFFFAOYSA-N 456.495 4.039 0 40 JIAB CCn1c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)nnc1-c1ccncc1 9754694 MXROGHNROLMGAN-UHFFFAOYSA-N 464.620 4.468 0 40 JIAB CCn1c(SCC(=O)Nc2cccnc2Cl)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9755528 BHTIGXDMZIONHQ-UHFFFAOYSA-N 494.042 4.010 0 40 JIAB COc1cccc(CCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1OC 9818651 APHKVGVXCGLUOR-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2Cc2cccc(F)c2)cc1 9892300 OMYHOSOZPJWQPC-QHCPKHFHSA-N 489.503 4.287 0 40 JIAB CCOc1c(Cl)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 9957223 XWJKHIXJOGYTIA-UHFFFAOYSA-N 466.987 4.483 0 40 JIAB Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccco2)CCCC4)no1 9960414 MPFRUHMPCYVJIP-UHFFFAOYSA-N 456.549 4.005 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 10449528 LVOLMERKIJJMLG-UHFFFAOYSA-N 464.587 4.487 0 40 JIAB O=C(Nc1c(F)cccc1F)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692785 JGKGXRHPNUINNF-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(CN2C(=O)N[C@@](C)(c3ccc(F)c(F)c3)C2=O)cs1 10805658 XMHTYLRMOSVCKQ-QFIPXVFZSA-N 456.474 4.073 0 40 JIAB CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n3c(COC(=O)C=C(C)C)nnc23)cc1 11342977 VLSNGPHSUKWNLE-UHFFFAOYSA-N 452.898 4.095 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1 11597405 LQHQJLLKENLLDY-CYBMUJFWSA-N 495.757 4.036 0 40 JIAB CC1(C)Cc2c(sc3c2c(=O)n([C@@H]2CCOC(C)(C)C2)c(=O)n3Cc2ccccc2)CO1 12389949 YWZGLHOLOIZPCW-QGZVFWFLSA-N 454.592 4.254 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)[C@@H](C(=O)NC(C)(C)C)c3cccs3)n2)o1 12478834 ZRCSMIBRFMZDPP-OAQYLSRUSA-N 496.568 4.131 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCN1CC 12635757 PWGCZGYGPDQAED-DEOSSOPVSA-N 485.742 4.038 0 40 JIAB CCCCOCCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12662927 SCKBRQUUVRZTIL-NDEPHWFRSA-N 488.588 4.345 0 40 JIAB biogenic COc1ccc(-n2c(SCC(=O)N(C)C3CCCCC3)nc3ccccc3c2=O)cc1OC 12859034 PBENHOKJNCIBNE-UHFFFAOYSA-N 467.591 4.286 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nc(CN3C[C@@H](C)C[C@@H](C)C3)cs2)C(C)C)c1 12871748 UNLOMFTYUAHFBD-JKSBSHDWSA-N 488.654 4.031 0 40 JIAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 12898266 JQLYMKFDRWZNCF-IBGZPJMESA-N 491.594 4.149 0 40 JIAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@@H](O)COc1cccc(Br)c1 12915581 FZWBJGMBPWGQSB-MRXNPFEDSA-N 457.349 4.327 0 40 JIAB C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCCSc1ncc(C(F)(F)F)cc1Cl 12929325 ODGZSJZZCSDNRO-GFCCVEGCSA-N 461.893 4.277 0 40 JIAB C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CCC2)N1CCC[C@@H](c2nc3ccccc3s2)C1 12981941 ROLXXJNXDVSTAO-ZIAGYGMSSA-N 454.621 4.152 0 40 JIAB Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)nc2n1 13102054 DUMUWGNOVAPGGE-UHFFFAOYSA-N 451.939 4.356 0 40 JIAB CCCN(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1Cl 13132219 SRUHYCFOZJYLKJ-UHFFFAOYSA-N 470.769 4.031 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC(=O)Nc1cc(Cl)ccc1Cl 13134844 HHKCRPTZPZUVJD-UHFFFAOYSA-N 457.313 4.358 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3OC)CC2)c(OC)c1 13503794 MOZXWLZHTNCRRM-AREMUKBSSA-N 492.624 4.116 0 40 JIAB CCN(c1ccc(C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1)S(C)(=O)=O 13677060 LAJKNQSUFXQIQM-UHFFFAOYSA-N 461.436 4.443 0 40 JIAB CCCn1nnnc1NCc1cc(Br)c(OCc2ccccc2F)c(OC)c1 13943015 MSVHRPUPMMRRPQ-UHFFFAOYSA-N 450.312 4.184 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccc(C)cc2)n(C)c2ccccc12 13945670 UDZGAPYDTUDQCH-MUUNZHRXSA-N 467.569 4.462 0 40 JIAB O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 14239318 IQPNCJXAQSSRES-JOCHJYFZSA-N 494.592 4.053 0 40 JIAB CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 14570761 CACJYQGRVGQPDK-UHFFFAOYSA-N 499.976 4.196 0 40 JIAB O=C(Nc1ccnn1Cc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 15641321 CCQXYVSLNWDTBM-UHFFFAOYSA-N 458.896 4.354 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc(OC)c3)nc2s1 15771962 NUUJYSRTCQQQRI-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB Cc1ccccc1-c1nc2scc(CCNS(=O)(=O)c3ccc4c(c3)CCCC4)n2n1 17136134 NZFGAMNAGJAGAU-UHFFFAOYSA-N 452.605 4.166 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1OC 17243674 FNGZLTSGFNNKAU-XMMPIXPASA-N 498.543 4.294 0 40 JIAB CCSc1nc2n(n1)[C@H](c1ccc(C(=O)O)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316865 MEPNVHXZDOOUQE-LJQANCHMSA-N 465.535 4.025 0 40 JIAB CCN(CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)Cc1cccc(F)c1 19540903 LFKUKPMJFGJUJA-UHFFFAOYSA-N 467.994 4.114 0 40 JIAB CCCCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(OC)cc32)c2cc(Br)ccc21 20064243 RBDFSXOEUNLFJM-HSZRJFAPSA-N 454.368 4.475 0 40 JIAB biogenic Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)CC1 20103028 GDDXQZAXKFWBNL-UHFFFAOYSA-N 476.577 4.223 0 40 JIAB CCN(CC)c1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20436283 RNUSMAUSXHHFLM-UHFFFAOYSA-N 473.668 4.496 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1Cl 20459369 ZRTWCJOCFCJIIT-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(OC(C)C)cc3)c2)CC1 20494641 WLSUFYSLXQCXET-UHFFFAOYSA-N 465.015 4.478 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N2CCCCCC2)cc1Cl 22248145 GYHVDIWQTWPERV-OAQYLSRUSA-N 465.015 4.031 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1)c1ccc(C)cc1 22517273 NZIMGQPDNGTBCZ-XMMPIXPASA-N 452.576 4.466 0 40 JIAB Cc1cc(C)c(OCC(=O)Nc2ccc(I)c(C)n2)c(Br)c1 22711224 OIESYUJTXMCFFC-UHFFFAOYSA-N 475.124 4.391 0 40 JIAB Cc1sc2ncnc(SCC(=O)N3CCN(Cc4nc5ccccc5s4)CC3)c2c1C 23983183 LYDAFPGWAKYXGZ-UHFFFAOYSA-N 469.661 4.354 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)N(C)Cc2ccccc2N2CCCCC2)c1 24391800 IFCWLMJJCRFPJI-UHFFFAOYSA-N 461.603 4.119 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)c2nnn[nH]2)cc1 27562023 ZNNHZFYOYTYXNO-XSFVSMFZSA-N 494.349 4.130 0 40 JIAB COc1ccc(Nc2nnc(SCc3ccc(Cl)cc3)n(-n3cccc3)c2=O)c(OC)c1 28534720 SSJZELIMCCDBBJ-UHFFFAOYSA-N 469.954 4.458 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 32640343 ZSNUWAARVHJWSX-RTBURBONSA-N 498.457 4.011 0 40 JIAB COc1ccc(-n2c(SCc3nc(-c4ccccc4)no3)nc3[nH]ncc3c2=O)cc1Cl 33292211 REOJWLUFLKEOJZ-UHFFFAOYSA-N 466.910 4.113 0 40 JIAB CC(C)CCNC(=O)C1CCN(c2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)CC1 33302383 YLSRBIPNACBSJM-UHFFFAOYSA-N 456.587 4.024 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C(=O)O)CCCC4)c2C)C1=O 33598166 BRTUFYFAWKMXDK-LICLKQGHSA-N 488.587 4.332 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)c(C)c1 33735097 NKPRQDSUZJSUAK-INIZCTEOSA-N 455.559 4.101 0 40 JIAB O=C(C1CC1)N1CCN(c2oc(-c3cccc(Cl)c3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 40488409 IOXFJEJVDYVTAZ-UHFFFAOYSA-N 489.956 4.026 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643361 GYYSYWYTVJXJAB-UHFFFAOYSA-N 474.565 4.274 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985861 CDLIHEIQRRYVKG-XMMPIXPASA-N 450.560 4.461 0 40 JIAB O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)Nc1ccc(Br)cc1 67208485 AZEVXBFBUHTXKE-UHFFFAOYSA-N 474.318 4.112 0 40 JIAB Cc1ccc(C)c(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1 67217031 KCGRORPRFBSOHV-UHFFFAOYSA-N 479.583 4.201 0 40 JIAB COc1ccc([C@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc1OC 67319529 LRZHTFRQDOWPCD-KRWDZBQOSA-N 492.601 4.317 0 40 JIAB CCOc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)c(C)c2c1 89269807 LTCXOLUJMFHLLC-UHFFFAOYSA-N 470.591 4.212 0 40 JIAB O=C1C[C@@H](c2cccc3nccnc23)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96114566 UEQNLYGITNTIGI-INIZCTEOSA-N 452.422 4.255 0 40 JIAB biogenic CC[C@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1)C(=O)c1ccccc1 100351799 IRDFYHRHEDFVMV-XPOUIUQRSA-N 455.510 4.062 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1NC(=O)CSc1nnc(C)s1 215687753 XXKRELMFWAGCGI-UHFFFAOYSA-N 491.978 4.279 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br 222385538 WDXDOAFJAZIGTP-KRWDZBQOSA-N 469.379 4.453 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NC2CCCCCCC2)s1)c1ccc(Cl)cc1Cl 223361184 VHOQNONOAQFYCU-UHFFFAOYSA-N 463.412 4.488 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223481609 HXVSTFMSXSSDHQ-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224123678 WCLOLQCEVNUXBD-SFHVURJKSA-N 467.791 4.425 0 40 JIAB C[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224509412 IZJGJKHIDFHAFK-INIZCTEOSA-N 484.449 4.060 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2cccc(C)c2)cc1 224595913 COOLQHHMRBMHKV-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)c(C)c1 225093469 URYFQXNWQYOHKB-OAQYLSRUSA-N 461.400 4.470 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1 225229394 CGLNVWDHFVRMFX-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(F)cc1 225947814 ONHCDZCBYKICKT-OAQYLSRUSA-N 474.941 4.329 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2 260932737 MQDLJCQXYBBKQG-UWJYYQICSA-N 461.027 4.497 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@@H](C)c1ccccc1 408561558 JPISGJWRPVZEQU-IBGZPJMESA-N 450.560 4.003 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 408646375 IUBCLBOIOYWXRZ-IKHFXIEDSA-N 488.971 4.250 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)c1C 408662992 NEGZAQHMALGRGY-SYMSJMEQSA-N 474.557 4.188 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408665279 RHNXODYGOWERKP-HOTGVXAUSA-N 473.312 4.245 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccccc1)C2=O)c1ccccc1 408667424 SWCQMBDMAVLLTB-ZWKOTPCHSA-N 456.498 4.078 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 408968697 BHQWDCZKXNEELJ-UHFFFAOYSA-N 487.803 4.151 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 409025718 ZLWUIKDTNLZREC-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(Cl)cccc3Cl)c2=O)=N1 409030946 FUXKGGJPPRMEJC-YWFITGJYSA-N 473.381 4.105 0 40 JIAB O=C(/C=C/c1ccc(CNS(=O)(=O)c2ccccc2)o1)N1CCC(Cc2ccccc2)CC1 409190171 LWFSUJFJPQYCRT-BUHFOSPRSA-N 464.587 4.253 0 40 JIAB CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409329232 CMHOLCLSKNIQIO-UHFFFAOYSA-N 454.552 4.429 0 40 JIAB Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@@H]4CN(Cc5ccccc5)CC[C@H]4C)ncnc32)cc1 504096053 GWMBPMUFLFJILW-PXDATVDWSA-N 489.645 4.324 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c1 686471 WFXXAYKSLLTXCN-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCCc2ccccc21 911493 BEISJAXSBDBXIC-HSZRJFAPSA-N 458.566 4.211 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1 922886 BHFMVCWEDXBJRM-UHFFFAOYSA-N 498.670 4.151 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1cccc(C(F)(F)F)c1 950522 MUMGUWBYRXTLID-UHFFFAOYSA-N 496.441 4.340 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCc1ccco1)c1ccc(C)o1 1339189 MSRRYNUKYVZIBK-AREMUKBSSA-N 499.527 4.025 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)o1 1339212 RFPXMIQLXBPHID-SANMLTNESA-N 483.528 4.325 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc(=O)sc3c2)c1 1926340 YNVPDJIEPWWZCB-UHFFFAOYSA-N 485.539 4.216 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O)Nc1cccc(C(F)(F)F)c1 1985372 JNZNWAHPQZAKQI-UHFFFAOYSA-N 482.414 4.297 0 40 JIAB O=C(O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2060708 NSVDRYODDBNTFR-IYZJKTGWSA-N 474.310 4.288 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1Cl 2406108 XHQZPCFLPHJRIV-UHFFFAOYSA-N 467.957 4.363 0 40 JIAB O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccc(F)c(F)c1 2619911 HOAYXFXKUGBGOT-UHFFFAOYSA-N 479.530 4.164 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3ccc(Cl)s3)n2C)c1 2631927 IOPFSDFOXUABPL-UHFFFAOYSA-N 485.056 4.203 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 3209937 QMXPRDGKIXNHLD-UHFFFAOYSA-N 491.613 4.407 0 40 JIAB CCOC(=O)CCCNC(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 3381918 IMIIUHMHINCVOO-UHFFFAOYSA-N 460.939 4.233 0 40 JIAB CCOc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc(OC)c(OC)cc3[nH]c2=O)cc1 6089905 JJWWZIMWFNPTLJ-UHFFFAOYSA-N 498.649 4.095 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)c(C)c1 8603976 SSTGORJBAICJOK-UHFFFAOYSA-N 459.527 4.275 0 40 JIAB COCCCNS(=O)(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)c2ccccc2)cc1 8782390 UGIKGFRWTANQAA-CLCOLTQESA-N 450.560 4.181 0 40 JIAB COc1ccc(-c2noc(CN(C(=O)c3ccc4c(c3)OCO4)C3CCCCC3)n2)cc1OC 9095335 QAQYBLKMFRCRJU-UHFFFAOYSA-N 465.506 4.458 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2n1Cc1ccccc1)NN1C(=O)NC2(CCCCC2)C1=O 9120619 PUFNBABCFXVRRY-UHFFFAOYSA-N 498.008 4.116 0 40 JIAB O=C(c1ccccc1OCc1ccc(F)cc1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@H]1CCCO1 9223810 VQZWJVNNMJXIGY-OAQYLSRUSA-N 487.531 4.463 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2C)cc1Br 9237772 MYFVVCUTTYLISZ-RTBURBONSA-N 488.411 4.372 0 40 JIAB COc1cc(CNC(=O)c2c(N)n(-c3ccccc3C)c3nc4ccccc4nc23)cc(OC)c1 9353371 HJEYYDQXXVVKLW-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c(OC)c1 9501791 KZZCLMABYAKIRA-UHFFFAOYSA-N 479.533 4.332 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c(OC)c1OC 9510791 WOPGJCLESCDZJO-LJQANCHMSA-N 466.421 4.004 0 40 JIAB CCN(CC)C(=O)Cn1cc(C(=O)C(=O)Nc2cccc(Br)c2)c2ccccc21 9518829 JYLFAIYOLRUGHD-UHFFFAOYSA-N 456.340 4.094 0 40 JIAB Nn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cc(-c2ccc(F)cc2)[nH]n1 9542021 JSRWFTLLNNDHQA-UHFFFAOYSA-N 459.510 4.072 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 9569397 LNSCATKXSMCAPC-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2nc(SC)ncc2Cl)sc2c1CC[C@@H](C)C2 9579406 BVDKDCAUOKKMJN-SNVBAGLBSA-N 483.999 4.010 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1ccccc1Cl 9580330 BIPWTLOECCOISE-MRXNPFEDSA-N 494.038 4.142 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)CSc3nc(C)cc(C)c3C(N)=O)c2C)cc1OC 9644778 VYNZWYJVHOQSNW-UHFFFAOYSA-N 481.618 4.451 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c2)cc1 9714875 VIPNTCAAZLNXJC-UHFFFAOYSA-N 499.614 4.178 0 40 JIAB Cc1oc2cc(OCc3nnc4n(C)c(=O)c5ccccc5n34)ccc2c(=O)c1Oc1ccccc1 9715890 MNKMSRAZDMPLQN-UHFFFAOYSA-N 480.480 4.367 0 40 JIAB Cn1c(=O)n(Cc2ccc(Br)cc2)c(=O)c2c1nc1oc(-c3ccc(Cl)cc3)cn12 9789773 RRZVSPOTMOAUCW-UHFFFAOYSA-N 485.725 4.072 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccc(CC)cc3)nc3ncccc3c2=O)cc1 9830406 KHAVVXBPAFQZBF-UHFFFAOYSA-N 460.559 4.473 0 40 JIAB CCOc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1 9857238 STJVNJINHZLMMK-UHFFFAOYSA-N 480.517 4.011 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1C[C@@H]1CCCO1 9864304 MFJBZKMUELUZPW-WXVAWEFUSA-N 459.546 4.087 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 9948819 KIFICVAVYQPTFT-LJAQVGFWSA-N 493.567 4.118 0 40 JIAB O=C(c1ccccc1)c1ccc(C(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 9953684 ZFGAYYFPQNFEML-VWLOTQADSA-N 454.526 4.338 0 40 JIAB COc1cn(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(CSc2ncccn2)cc1=O 10254866 ZKBHGAXGKUWABV-UHFFFAOYSA-N 484.887 4.250 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NC[C@@H]3CCCO3)c3ccc(OC)cc3)n2)cc1 12176631 JIRXCQHFECQSAH-SFTDATJTSA-N 468.579 4.008 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1nc(C)n(-c2ccc(F)cc2)n1 12485508 ULJVKWKMASVOPR-UHFFFAOYSA-N 450.301 4.122 0 40 JIAB CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)c4cc(Cl)sc4Cl)CC3)sc2c1 12495523 RYTSAEQYUYYXKN-UHFFFAOYSA-N 476.432 4.031 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)NCc1ccncc1 12532508 WCTCHBQCRKVDCC-UHFFFAOYSA-N 450.347 4.048 0 40 JIAB O=C(C[C@@H]1S/C(=N\c2ccc(OC(F)F)cc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1 12623804 DABCDCRBWJMRFF-RCRJXZNKSA-N 475.517 4.427 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3nc4ccccc4s3)CC2)c1 12687694 WSWVAIJNQQUHSC-JOCHJYFZSA-N 497.642 4.263 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)NCc2ccc(C)c(F)c2)n1Cc1ccccc1)N(C)C 12809486 NXSNGCITMHXATN-NRFANRHFSA-N 455.603 4.195 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(Sc3nnc(CCC(N)=O)n3C3CC3)c2c1C 12865253 XQYOTAIPKZIAML-UHFFFAOYSA-N 485.683 4.036 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)c12 12870128 RLHVBSSXNSZHIQ-FQEVSTJZSA-N 483.586 4.326 0 40 JIAB biogenic Cc1cc(C)n2nc(Sc3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)nc2n1 12918649 DRWHEFDMWFNSKS-UHFFFAOYSA-N 489.630 4.396 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)cc1C 13031189 DVRLFFMQQNJHGB-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCO2 13116900 HFPLWDALADHUAZ-QGZVFWFLSA-N 472.954 4.237 0 40 JIAB O=C(CSc1nnc(Nc2cccc(Cl)c2)s1)Nc1ccc(CN2CCOCC2)cc1 13120751 OSJPQQHZPMYSQJ-UHFFFAOYSA-N 476.027 4.498 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CNC(=O)c2cccs2)c1 13506248 VMYQQYTYCLPQRX-DEOSSOPVSA-N 485.650 4.161 0 40 JIAB COc1ccc(NC(=O)C2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)OC(C)(C)C)CC2)cc1 13571558 GDSCOTXMXHZMJV-DEOSSOPVSA-N 493.604 4.234 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 13716766 CXXMJLPJEBSODN-QFIPXVFZSA-N 460.596 4.444 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1c(F)cccc1F 13956644 SQKIIAKZFZEFIL-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB COc1cc(CN(C)C(=O)Cc2csc(NC(=O)c3ccccc3)n2)ccc1OC(F)F 14055293 DAESQIIZIQJZQO-UHFFFAOYSA-N 461.490 4.207 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(F)cc3)C2)cc1I 14075359 AKHANEAYRDELSY-OAHLLOKOSA-N 466.294 4.230 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 14185444 GCGHYQLCSQDRRA-IQGLISFBSA-N 466.541 4.175 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2cccc(Br)c2)c1 14738069 DALNYROPFQFAQW-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 14822027 UCILHHQIQFWCHS-FQEVSTJZSA-N 457.917 4.366 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N(C)Cc4c(F)cccc4Cl)C3=O)ccc2c1 16046205 OQCMIVABBGURLG-RUZDIDTESA-N 483.927 4.067 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1cc(Cl)c(Cl)cc1Cl 16291334 HLZKAHFQECTUBO-UHFFFAOYSA-N 451.759 4.223 0 40 JIAB CCOc1ccc(C(=O)N2CCN(c3nc(C)cc(Nc4ccccc4)n3)CC2)cc1OCC 17315442 WXLUHFOJNYLTBC-UHFFFAOYSA-N 461.566 4.288 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2cc(F)ccc2F)N(C)S(=O)(=O)c2ccccc2)cc1 19936301 QKSHEOVYRFSMEY-JOCHJYFZSA-N 460.502 4.364 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c(OC)c1 20449600 LNKRCTCDHPMPKN-OAHLLOKOSA-N 470.522 4.235 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(Cl)c1 20488435 DFXZHSJHBIENRQ-UHFFFAOYSA-N 466.987 4.219 0 40 JIAB CCOc1ccc(NC(=O)c2nnc3c(-c4ccc(OC)c(OC)c4)c(CC)nn3c2C)cc1 20797603 JSWKYYKAVSNIGW-UHFFFAOYSA-N 461.522 4.330 0 40 JIAB Cc1ccccc1C(=O)N1CCC(C(=O)NCCNc2ncc(C(F)(F)F)cc2Cl)CC1 21841653 DZKJRIOKLSHZNS-UHFFFAOYSA-N 468.907 4.143 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCCC3)CC2)cc1OC 22928580 QEGFCZLULISQSO-RUZDIDTESA-N 468.646 4.235 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)/C=C/c2ccccc2)cc1 26688573 KCYPJZOVJYMULA-SKELBMGJSA-N 483.524 4.259 0 40 JIAB CCCc1ccc([C@H](NCC(=O)NCC(=O)Nc2ccccc2Br)C(C)C)cc1 28731403 MUQLVILZBMLYRX-HSZRJFAPSA-N 460.416 4.443 0 40 JIAB CN(c1ccc(OC(=O)c2cncc(Br)c2)cc1)S(=O)(=O)c1ccccc1F 29468484 UHBLATPYCMPDHS-UHFFFAOYSA-N 465.300 4.028 0 40 JIAB Cc1oc(-c2cccs2)nc1COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1 32892715 IJWJZBBRWDCKDQ-UHFFFAOYSA-N 474.482 4.142 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296764 TYWNJOKBDKICCT-UHFFFAOYSA-N 455.312 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)CCc2nc(S(=O)(=O)c3ccc(C)cc3)c(N3CCCCC3)o2)cc1 33316542 IITUOMFGZOBDIK-UHFFFAOYSA-N 488.631 4.131 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2)Cc2ccccc2)c1 33748269 LVVFXIKTKMWUSS-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(OC)c(Cl)c1 35377895 UZCZOJHQSRQXRR-GOSISDBHSA-N 487.969 4.374 0 40 JIAB NC(=O)c1ccc(NC(=O)CN2CCC(Cn3c(COc4ccccc4)nc4ccccc43)CC2)cc1 36708921 UMNUIJGPWFTQMJ-UHFFFAOYSA-N 497.599 4.065 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 38757328 NZRQWZKXSMDCKY-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CSc2nc3ccccc3n2C(C)C)c1C 40023444 WGONLRXZMKCICI-UHFFFAOYSA-N 460.625 4.215 0 40 JIAB O=C(COc1cccc2ccccc12)Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O 40396652 YVCLSVLGKZHOGB-UHFFFAOYSA-N 479.471 4.153 0 40 JIAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3cccnc3)nc12)Nc1ccc(Br)cc1 40484416 GHRZOXBTGSQBPU-UHFFFAOYSA-N 474.318 4.112 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@H](C)[C@@]4(C)[C@H](O)[C@H]23)CC1 61997552 AQMMEIYJVYEMNA-STIQENPTSA-N 459.030 4.055 0 40 JIAB COc1ccc(CC[C@H]2CCCCN2C(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1OC 62613407 ZGRYAYYKBIPWMW-JOCHJYFZSA-N 488.650 4.360 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc3c(c1)OCO3)O2 64985569 FFSPOMPWJCYMDL-DEOSSOPVSA-N 494.569 4.308 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 64985759 CJMIQTTZVZBCQD-FQEVSTJZSA-N 464.877 4.213 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(F)(F)F)c3)c2=O)ccc1F 67218755 VXAYNHIXCHUKTO-UHFFFAOYSA-N 477.439 4.319 0 40 JIAB CCc1ccc(-c2nn3c(nc2=O)-c2ccccc2N2C(=O)c4c(ccc(OC)c4OC)[C@H]23)cc1 69701099 IMLPNHGSBMFBAD-AREMUKBSSA-N 466.497 4.073 0 40 JIAB O=C1c2ccccc2[C@@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccc(F)cc3)nn12 71922021 GCZQCHJZDPRVJM-JOCHJYFZSA-N 475.277 4.395 0 40 JIAB N[C@H](Cc1cc(F)c(F)cc1F)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 98089705 QYPHZVUAPKDXTN-PKTZIBPZSA-N 455.432 4.030 0 40 JIAB COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](ON(c4ccc(Cl)cc4)[C@H]3c3ccco3)C2=O)sc(C)c1C 102864811 QAFGMPZFOYDIMG-GBESFXJTSA-N 486.933 4.449 0 40 JIAB CCOc1cc(Br)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c1O 110220521 ISWWRLBKIMSRFV-VIZOYTHASA-N 482.308 4.170 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)c2ccc(Cl)cc2)cc1OC 113937253 WMIHDJOWAVOHJT-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Br)cc1Cl 165001791 LKRKEQCLSSHYKZ-LLVKDONJSA-N 486.149 4.291 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCc2ccc(F)cc2)cc1OC 223031289 ZLQKUMMANGTCMR-PGMHBOJBSA-N 468.550 4.424 0 40 JIAB Cc1c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223207084 CSRUMWOBLDLPFX-RRPNLBNLSA-N 489.689 4.492 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc2ccccc2c1 223607937 KNPYOMRSQBNKMS-UHFFFAOYSA-N 466.603 4.378 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1 223759616 ZNTNZNZJUMKHHS-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 224013584 ZKLADTHYKCZLGF-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB Cc1cccc(OCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 224563197 LREDMHDTXFTVTD-UHFFFAOYSA-N 464.587 4.489 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C 224757194 BKSNSOKHXFYEMB-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB COc1ccc2c(c1)[C@@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)CC(C)(C)O2 224913953 AZDZENGKOZGIAX-NRFANRHFSA-N 474.623 4.277 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 225166603 CJIIXACVIRNKCL-CYBMUJFWSA-N 493.076 4.132 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1OC 225292748 UFGNGKABJLGKPT-BJKOFHAPSA-N 493.633 4.409 0 40 JIAB CC(C)Oc1cccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225748667 BMIURRYGAFAQMM-UHFFFAOYSA-N 468.600 4.377 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2cccc(C)c2)cc1 225785711 KGUHPQNESWASCA-DEOSSOPVSA-N 454.617 4.243 0 40 JIAB CN(C)c1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCN(C(=O)CN3Cc4ccccc4C3=O)C2)n1 257259747 KZUGUZBHRZODDD-FQEVSTJZSA-N 490.007 4.225 0 40 JIAB COc1ccc(N(CC(=O)NC[C@H](C)c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 260790549 GRGNOIMQVVUBBU-FQEVSTJZSA-N 482.602 4.127 0 40 JIAB C[C@@H](Oc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1)C(=O)N1CCOCC1 408604215 LKOMBSRNVTXQLM-LJQANCHMSA-N 498.626 4.265 0 40 JIAB COc1ccc(OC)c(NC(=O)CN2c3ccc(Cl)cc3-c3ccccc3S2(=O)=O)c1 408622080 ANRLKHJUTSEMFW-UHFFFAOYSA-N 458.923 4.172 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2c(F)cccc2F)C2CCCCC2)cc1 408636695 SYTSDKLLOGXZTE-UHFFFAOYSA-N 452.523 4.326 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(Cl)cc1 408652459 OPPLBJXIFKRGFP-LRGYGIHKSA-N 471.340 4.265 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408660978 MCKHRJRSGKGMDN-VQBZSQOSSA-N 494.547 4.334 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3C)C(=O)[C@H]2C1 408663039 NJPWBYSXRKRLLT-OYDLWJJNSA-N 486.568 4.416 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409055477 CEGJMIGPFNHTLY-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)c1 409060085 SLMMELUGCNUWAL-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@H]2c2ccc(Cl)cc2)cc1 409060544 UIZJULOWWIFGGW-OCZZZQCFSA-O 462.957 4.063 0 40 JIAB CC(C)OC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c1 409156245 RKGOGKWCGSIMRX-UHFFFAOYSA-N 480.377 4.262 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)cc1OC 643072916 RWJIZWYBTDGXFT-KRWDZBQOSA-N 462.550 4.110 0 40 JIAB Cc1ccsc1S(=O)(=O)N1CCc2nc(C(=O)Nc3ccc(Cl)cc3)sc2CC1 1260064038 DKXSTUINDWLNPF-UHFFFAOYSA-N 468.025 4.208 0 40 JIAB COc1ccc([C@H](CC(=O)N[C@@H]2CCc3cc(OC)c(OC)cc32)c2oc(C)cc(=O)c2O)cc1 1547138712 FSRKCRNGQBRTNV-LEWJYISDSA-N 479.529 4.005 0 40 JIAB biogenic Cc1cc(C)cc(C2(C(=O)N3CCC4(CC3)CC(=O)NC[C@H]4c3ccccc3)CCOCC2)c1 2037845501 GOPXAGVGSMTYPZ-VWLOTQADSA-N 460.618 4.264 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccccc5F)CC4)ncnc23)cc1 1370781 BPSBKCAMLNXGPT-UHFFFAOYSA-N 464.526 4.255 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1OC 2256195 QCTNNVWYSJXAOL-UHFFFAOYSA-N 459.550 4.099 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cccc(I)c2)c(C)n1Cc1ccco1 3291871 NVPBCKLHDKQTPX-UHFFFAOYSA-N 463.271 4.391 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3 3341850 SPQHTPUFMPEIGK-CYBMUJFWSA-N 488.610 4.037 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1ccccc1Oc1ccccc1 3553608 ZGWVOBFOBXCQPM-UHFFFAOYSA-N 461.442 4.271 0 40 JIAB COC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br 4328224 ITWNUCXLIIBMTG-UHFFFAOYSA-N 469.011 4.320 0 40 JIAB aggregator O=C(Nc1ccccc1C(=O)OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccc(F)cc1 8607724 OOBQSLHSSYSEMW-UHFFFAOYSA-N 477.517 4.383 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)COc1ccc3c(-c4ccccc4)cc(=O)oc3c1)CC2 8765135 BRSDBGYTVWPGLM-UHFFFAOYSA-N 471.509 4.441 0 40 JIAB biogenic COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)N2CCCc3ccccc32)cc1 8777269 OIOCUVXMXLOPDD-GOSISDBHSA-N 494.569 4.021 0 40 JIAB COc1ccc(C(=O)OCc2nnc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1ccc(C)cc1 8825941 PLXJKALGCGCHOJ-UHFFFAOYSA-N 479.514 4.211 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccc(C)cc4)C3)cc2)cc1 8927257 GFAOXQISJGPJON-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 8928016 WKXYYMWMSRXQPZ-FQEVSTJZSA-N 453.520 4.376 0 40 JIAB C[C@H]1CCc2[nH]c3ccc(C(=O)OCc4cc(=O)n5cc(Br)ccc5n4)cc3c2C1 8981812 LLIOAXNVVWRMEC-ZDUSSCGKSA-N 466.335 4.420 0 40 JIAB Cc1nc(NC(=O)[C@@H](C)Sc2nnc(CCC(=O)Nc3ccccc3Cl)n2C)sc1C 9095948 ZBWYCTPTLLDPDY-CYBMUJFWSA-N 479.031 4.232 0 40 JIAB O=C(CSc1ncccc1C(=O)NCCCn1ccc2ccccc21)Nc1ccc2c(c1)OCO2 9118674 QPBWGZJLDJBAMX-UHFFFAOYSA-N 488.569 4.316 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 9155842 QENNQNYNDZYXDI-UHFFFAOYSA-N 451.573 4.047 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9237303 ZOWYVURFHNABOI-SJORKVTESA-N 462.348 4.194 0 40 JIAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9263907 AVWHIQWNFJOJGO-UHFFFAOYSA-N 456.612 4.063 0 40 JIAB Cc1nn(-c2ccccc2)c2c1[C@H](c1cccnc1)c1c(ncn3nc(-c4cccnc4)nc13)O2 9267153 NJYDFPKHXXBUIB-NRFANRHFSA-N 458.485 4.361 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 9305152 BABPHJKYPXHVAZ-UHFFFAOYSA-N 451.321 4.123 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cnc(SC)n1-c1ccccc1 9349744 WSYHVHUTYRBBRN-UHFFFAOYSA-N 486.619 4.030 0 40 JIAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)n2)cc1 9469687 PVNIUVFIHORXLX-IBGZPJMESA-N 492.584 4.375 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(Cl)c1Cl 9508859 LLGYSGZRDVGDMF-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9562477 PGDRAXJRUPTWMM-HHHXNRCGSA-N 457.530 4.452 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1OC 9632613 ISJBCEQQUPVUII-UHFFFAOYSA-N 466.559 4.361 0 40 JIAB CCCCn1c(S[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 9670243 CFTVUUWEXJLVSQ-GOSISDBHSA-N 466.607 4.153 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCSc3ccccc32)Cc2ccco2)cc1 9766240 URWCTMVDJYXAHM-OAQYLSRUSA-N 456.589 4.132 0 40 JIAB C[C@@H]1CCc2sc(C(=O)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)cc2C1 9789004 SDEWUUWZUWNFGH-MRXNPFEDSA-N 469.010 4.035 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)c1OC 9805330 NSORTSDKYXPARM-MKWGYRPRSA-N 496.588 4.042 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(oc3ccccc32)c1=O 9834598 VCCYJIAMEPWPRI-UHFFFAOYSA-N 455.511 4.439 0 40 JIAB COc1ccc(NC(=O)[C@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccco2)cc1Cl 9834821 UGWWTWAPTXNDAK-DEOSSOPVSA-N 465.893 4.059 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)N2CCCCCC2)Cc2ccccc2Cl)cc1 9868836 IBPXZLSUCUCDHO-UHFFFAOYSA-N 462.999 4.136 0 40 JIAB COc1ccc([C@@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)cc1OC 9935310 SYZULJXUEHYFGW-IBGZPJMESA-N 476.552 4.181 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2ccc(C(C)C)cc2)cc1 10277492 LPYBUWNHNWJTKQ-UHFFFAOYSA-N 471.667 4.306 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10334896 ASYBERSKXKUVLY-UHFFFAOYSA-N 470.522 4.221 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 10445054 LECSWQMIIHIXSH-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB CCCC[C@@H](NC(=O)COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1)C(=O)O 11865710 XPYLECWLAPHGEA-HXUWFJFHSA-N 495.528 4.068 0 40 JIAB COCCNC(=O)CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1-c1ccccc1 12423947 XOESQCVHLTVIRW-IBGZPJMESA-N 492.597 4.392 0 40 JIAB O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 12552448 AXGPWGNHYWSRSL-UHFFFAOYSA-N 478.357 4.163 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)[C@@H]1CC(=O)N([C@@H]2CCC[C@@H](C)[C@@H]2C)C1 12568204 WEEDSZVYOCGKOT-AXVVYFOYSA-N 467.532 4.166 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)cs1 12591352 GBKSQQQHFTVFCZ-UHFFFAOYSA-N 463.531 4.116 0 40 JIAB Nc1nc(COC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2Cl)nc2ccccc12 12592155 BMDYFTCTUFKTSO-QFIPXVFZSA-N 472.932 4.176 0 40 JIAB O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1 12605649 VKCTXQWTIFZDAF-UHFFFAOYSA-N 474.457 4.446 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 12760257 UITJFEDRUQWKIO-JOCHJYFZSA-N 462.999 4.113 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 12786165 YQLCBRYWGAWAIM-UHFFFAOYSA-N 488.587 4.103 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)CCC(=O)c1ccc(I)cc1 12794105 ZIXVGWFWWPBSPT-UHFFFAOYSA-N 484.721 4.005 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1)C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12809578 PFSIUYAIIYVPNE-HNNXBMFYSA-N 461.349 4.155 0 40 JIAB Cn1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nc2scc(-c3cccs3)c2c1=O 12817188 NFMJPOUEXBFBRD-UHFFFAOYSA-N 496.683 4.160 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3nnco3)cc2)c1 13072545 NIIGSGVZCBGLQU-UHFFFAOYSA-N 469.906 4.434 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)c1 13506704 VQKLRTINYKPSCE-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507744 OCIWPOSWIXDRRO-RUZDIDTESA-N 493.629 4.332 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 14122168 SVWWNKHRWIVHGG-FQEVSTJZSA-N 484.556 4.451 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2)c1ccc(CSc2ncn[nH]2)cc1 14189955 CWNOSOADXRBIHI-UHFFFAOYSA-N 487.541 4.008 0 40 JIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccc2CN2CCOCC2)cc1 14228342 YZENGENWSRTNLM-UHFFFAOYSA-N 489.641 4.488 0 40 JIAB CCCOc1ccc2ccccc2c1CN(C)C(=O)CNC(=O)c1ccc(Br)o1 15090708 JHFDBGCMPATNEZ-UHFFFAOYSA-N 459.340 4.373 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)s1 15186096 DZQHUNXNVXVLPS-UHFFFAOYSA-N 453.900 4.381 0 40 JIAB O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 15831413 BMGWEFZSQZBAAX-UHFFFAOYSA-N 475.508 4.312 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)ccc1F 15934617 SMASQYBFCAGLCY-JOCHJYFZSA-N 471.554 4.095 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 16781315 XKQJYGVIZYKNMS-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18029616 TVAZPMIFQMFVAP-FKBYEOEOSA-N 450.878 4.105 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19818273 XBASKMCQUDTQPC-PKTZIBPZSA-N 465.550 4.215 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1OC 19820287 HURTZTZXLUZIHR-DNQXCXABSA-N 455.514 4.360 0 40 JIAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4C[C@@H](C)O[C@H](C)C4)ccc3c2=O)c1 19912262 HWWPDKXFKAZFQL-VAMGGRTRSA-N 453.535 4.051 0 40 JIAB O=C(Nc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007943 SOOGFQAVQZUJCM-HXUWFJFHSA-N 466.456 4.373 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)NCCc1ccccc1 20025167 XSFDWEVVMVTVQB-SFHVURJKSA-N 484.643 4.429 0 40 JIAB COc1ccc(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OC 20035840 KGAUQGZMQHDOMY-OAHLLOKOSA-N 473.576 4.019 0 40 JIAB COc1ccc(CCNc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCC4)cc1OC 20437724 GROABZWOBFAVSZ-UHFFFAOYSA-N 491.617 4.237 0 40 JIAB O=c1c(-c2ccccc2CN2CCOCC2)ccc2n1C[C@H]1C[C@@H]2CN(CC2CCCCC2)C1 20503641 ZNTAREZEMYPAPG-UKILVPOCSA-N 461.650 4.347 0 40 JIAB biogenic,in-vitro CCN(CC)Cc1ccc(CNC(=O)c2nn(-c3ccccc3C(F)(F)F)c(C)cc2=O)cc1 21960283 IXYNCJMDWMOEBG-UHFFFAOYSA-N 472.511 4.332 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1cccc(Cl)c1 22376868 MWEKKYWNANISQO-FZKQIMNGSA-N 471.804 4.133 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2cccc(O[C@H](C)CC)c2)cc1 22565709 WYVPCAVHZLKEAB-CQSZACIVSA-N 458.609 4.214 0 40 JIAB CSc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 24613623 IONKFIVUCGUCRN-UHFFFAOYSA-N 456.992 4.382 0 40 JIAB COc1ccc([C@H](c2nnnn2C(C)(C)C)N2CCN(c3cccc(Cl)c3)CC2)cc1OC 25173952 NSBHFVHQXLAPAQ-JOCHJYFZSA-N 471.005 4.010 0 40 JIAB COc1cccc(C(=O)N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)c1 30898703 WVRPUCFOJGOTLM-UHFFFAOYSA-N 466.541 4.146 0 40 JIAB Cc1nn2c(nnc3c(=O)n(-c4cccc(F)c4)ccc32)c1-c1ccc(Br)cc1 32094551 MMZKNDBWXPOQSB-UHFFFAOYSA-N 450.271 4.305 0 40 JIAB C[C@H]1Sc2ccc(C(=O)Nc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)cc2NC1=O 32497962 AEZADPCKZOPWAY-CYBMUJFWSA-N 471.535 4.312 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4cccc(C)c4)c4ccccc34)C2=O)o1 34688681 OVSOYUOKTPOYMK-XKZIYDEJSA-N 469.497 4.471 0 40 JIAB O=S(=O)(O)c1ccc(C2=CC=N[C@@H]3c4nccc(-c5ccc(S(=O)(=O)O)cc5)c4C=C[C@H]23)cc1 35193825 VACUGUURYBPMQW-GGAORHGYSA-N 494.550 4.094 0 40 JIAB CCCC1(CCC)NC(=O)N(CC(=O)c2cc(C)n(C[C@H]3COc4ccccc4O3)c2C)C1=O 36806131 NIMRDHCIIJUJFH-IBGZPJMESA-N 467.566 4.018 0 40 JIAB Cc1ccc(-c2cc3c4nn(CC(=O)Nc5ccc(C)c(Cl)c5)c(=O)n4ccn3n2)cc1C 38487221 ZMDUYDYJRDJSPC-UHFFFAOYSA-N 460.925 4.028 0 40 JIAB CCC(=O)c1ccc(OCC(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2C(F)(F)F)cc1 40142371 CCPQZMLUOOWGJD-FQEVSTJZSA-N 464.440 4.433 0 40 JIAB COc1cc(Br)c(S(=O)(=O)Nc2cccnc2Oc2ccccc2)cc1OC 40146668 YYCHIHDAUNEQRC-UHFFFAOYSA-N 465.325 4.454 0 40 JIAB O=C(NCc1cc(=O)n2nc(-c3ccccc3)sc2n1)C(c1ccccc1)c1ccccc1 41089839 CAUZKZXGGZPFPP-UHFFFAOYSA-N 452.539 4.266 0 40 JIAB O=C(c1cccc(F)c1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)CC1 44974827 CVYVDBHXMQWRNK-UHFFFAOYSA-N 499.495 4.008 0 40 JIAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(Br)cc3)c2c1=O 48989586 HBXGRXRMJJWKOU-UHFFFAOYSA-N 451.324 4.286 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)c1 62637587 IDHXARLLTPQWNP-FQEVSTJZSA-N 498.432 4.314 0 40 JIAB COc1cc(/C=C/C(=O)N[C@@H](C(=O)O)C(C)C)cc(Br)c1OCc1ccccc1 62715008 JCNQCUARCOXFAS-SQUSKLHYSA-N 462.340 4.275 0 40 JIAB COc1ccc(CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1F 67260129 SGZHWPYHKWHZMF-UHFFFAOYSA-N 451.932 4.376 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1CCO 67301484 QVEITVUNNFLNON-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB CC(C)c1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1 72328320 PGYSKKSRWVVGCW-LJQANCHMSA-N 479.440 4.290 0 40 JIAB COc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCCN5CCOCC5)cc34)cs2)cc1 96037883 QAJCVWVNCFCCLZ-UHFFFAOYSA-N 478.574 4.079 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccco3)[C@H]42)cc1 101935832 CKDGPSZNZCCFFV-NPXFOQPSSA-N 464.568 4.016 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NC[C@H](c3ccccc3)N(C)C)c3ccccc3C2=O)cc1 103004013 QSXNYFKASJRZJW-UBWSJTQOSA-N 483.568 4.284 0 40 JIAB COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1OC 216449278 ISWPJJJJUWYYQA-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)s2)cc1 222616283 FAVCMSCBQPIMAD-UHFFFAOYSA-N 458.609 4.315 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 222752828 DMKQSLXECNCMNW-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc(C(F)(F)F)c3)CC2)cc1 223281078 WNXBZRQXQFALKI-UHFFFAOYSA-N 472.554 4.144 0 40 JIAB O=C(NCCO)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 223388898 MGLGKNIUQKEJCF-XMMPIXPASA-N 487.383 4.251 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C 223431117 DYZYAJVADMLIDJ-CPJSRVTESA-N 464.587 4.446 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223784236 VCTOLHHCCHOLLM-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccccc1 223796426 RNGJNZIBSSWHQT-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB CC[C@H](NC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O)c1ccc(OC)c(C)c1 223922221 RVQYTHADQBAPOJ-QAPCUYQASA-N 469.003 4.088 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 224157642 ZGECFYLPHWECBD-IBGZPJMESA-N 459.395 4.042 0 40 JIAB CC1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCCC3)c2)CC1 224842396 FJXXBRIMAJSLBE-UHFFFAOYSA-N 469.651 4.023 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2cccc(C)c2)cc1OC 225126248 PWBZJIGBXULCAY-PGMHBOJBSA-N 466.559 4.040 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCCCc3cccc4ccccc34)s2)cc1 225126746 MXKFWKZFIOGLCW-UHFFFAOYSA-N 466.588 4.163 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2nnc(NC(=O)c3ccc(C)cc3)s2)c2ccccc2O1 225330040 QPGRQRCPKNHJRR-GOSISDBHSA-N 486.619 4.460 0 40 JIAB C[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N(c1ccc(F)c(F)c1)S(C)(=O)=O 225347219 KFKVKMDEOQZITM-SFHVURJKSA-N 458.530 4.348 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225543972 HGYDNZQUUWWLBV-HNNXBMFYSA-N 473.447 4.303 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225595944 ZKIFILAQOAHFIE-HSZRJFAPSA-N 450.966 4.413 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](c1ccccc1)c1cccc(C)c1 225794399 RKNKHMHPNRIPLO-AREMUKBSSA-N 466.603 4.092 0 40 JIAB S=C(NCc1ccco1)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225912823 NTFMAQKHEJGRRE-UHFFFAOYSA-N 491.665 4.263 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cc(Br)cc2C)CC1 226077014 JAWRMVDXOPJXHJ-UHFFFAOYSA-N 495.439 4.422 0 40 JIAB O=c1c(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2nc(-c3cccc(Cl)c3)nn12 254415915 VLGZSKFCMHXIPO-UHFFFAOYSA-N 450.863 4.187 0 40 JIAB Cc1ccc(NC(=O)CN2CCC3(CC2)CCC(C)(C)N(S(=O)(=O)c2cccc(F)c2)C3)cc1 257271481 MYNNPEPCGXZTPP-UHFFFAOYSA-N 487.641 4.418 0 40 JIAB O=C(c1cncc(-c2cncnc2)c1)N1CCC[C@H](c2nccnc2Oc2ccc(F)cc2)C1 257282316 OTGRNXPTFOQIEY-KRWDZBQOSA-N 456.481 4.280 0 40 JIAB CC1(C(=O)N2CCOC[C@H](Cc3cccc4occc34)C2)CCN(C(=O)c2ccccc2)CC1 257284280 PCAQGLIDCODEGY-OAQYLSRUSA-N 460.574 4.393 0 40 JIAB O=C(COc1ccccc1)N1CCC([C@@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)CC1 257334486 YGDUGWMVPJJHGT-MHZLTWQESA-N 486.616 4.244 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)C(C)C)c2ccc(C)cc2)cc1Br 260899977 RHROXQKSJZAOCQ-MRXNPFEDSA-N 483.428 4.122 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(Cl)cc1 408531120 OIFPIALCHWRLLD-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1cccc(Cl)c1 408556322 HPWWPZDSNYBPEY-UHFFFAOYSA-N 474.922 4.173 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 408595667 SNQLGHRQHOLPGH-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl)N1CCCC1 408608779 SGFIGGGKINFTHE-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1NC(=O)c1ccccc1 408627213 YKQIYOKJVMKRFT-DHZHZOJOSA-N 475.614 4.267 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)cc3)C(=O)[C@@H]2C1 408654367 BKJDVCWMHYLCTG-JSNMRZPZSA-N 454.910 4.061 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 408656915 SYNSKTBPINQESC-QHRJDGPOSA-N 474.944 4.022 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(F)cc1 409064479 CNVCLGUFUFAOBJ-VZGOGJKNSA-O 457.312 4.149 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1Cl 409194034 KKPLRNZGCUVBIT-OVCLIPMQSA-N 498.704 4.055 0 40 JIAB CCN(Cc1ccccc1)C(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)ccc1Cl 614857925 QFVKXQKORCIEOK-UHFFFAOYSA-N 483.977 4.298 0 40 JIAB CC(C)Cn1c(=O)nc(O)c2c(C(=O)Nc3cc(Br)ccc3F)cc(C(C)C)nc21 1615612169 BIMXNQOYTRWXNW-UHFFFAOYSA-N 477.334 4.430 0 40 JIAB CN1CC2(CCCCc3ccccc3OCC1=O)CCN(C(=O)Cc1ccc(F)cc1)CC2 2037949671 NYINMANAARTODV-UHFFFAOYSA-N 452.570 4.241 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2)c2ccc(C)cc2)cc1OC 854487 JZJAZPHLYQFLLF-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)NCc1ccco1 891485 MGVZGKRDTXECHY-UHFFFAOYSA-N 489.597 4.320 0 40 JIAB Cc1cc(C)nc(SCc2nnc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)n2Cc2ccco2)n1 906984 SDLIUOFGHKKADW-HNAYVOBHSA-N 486.667 4.406 0 40 JIAB Cc1cc(C)c2cc(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 1221723 AVMWXLORAQPRSF-IBGZPJMESA-N 460.983 4.168 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1Cl 1289741 NBEIAFNNBDVBPQ-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)CCC2 1339298 OUEAJVVCCBBKMS-HHHXNRCGSA-N 495.539 4.197 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)n1c(Cc2ccccc2OC)nc2cc(C)c(C)cc21 1344135 XDGJAUSKUMNKEN-UHFFFAOYSA-N 464.543 4.276 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccccc1I 1408499 RDPUGKSMLQCNLN-UHFFFAOYSA-N 465.360 4.408 0 40 JIAB C[C@@H](C(=O)N[C@H](c1ccccc1)c1ccccc1Br)N1C(=O)c2ccccc2C1=O 2206267 WHXIHKIRSHMIJD-YCRPNKLZSA-N 463.331 4.339 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1 2223464 ICPIYDKSLVZZKQ-GTWFGUSFSA-N 466.562 4.033 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3s2)c1 2634995 PIIFAANRDWMJIR-UHFFFAOYSA-N 454.529 4.463 0 40 JIAB O=C(CSc1ncccc1C(=O)Nc1nc2c(s1)CCCC2)Nc1ccc2c(c1)OCO2 2661339 QGJTZYXAYSGRGZ-UHFFFAOYSA-N 468.560 4.129 0 40 JIAB C[C@H](c1ccccc1)n1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O 2662112 IWCZPDYKVIKVMO-GOSISDBHSA-N 472.570 4.124 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)cc1 2693120 OOGWMKJEIJRBEN-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB Cc1c(Br)c(C(F)F)nn1Cc1nnc(S)n1-c1cnn(Cc2ccccc2)c1 2809516 YQNNSWLTASPHMT-UHFFFAOYSA-N 480.342 4.054 0 40 JIAB O=C(CC[C@@H]1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1 2967591 LKENQCHADBQIHZ-NRFANRHFSA-N 476.533 4.407 0 40 JIAB COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(=O)NC[C@@H]2CCCO2)cc1Cl 3490468 WBXNINKVKCFRFN-GZQZNAIASA-N 492.022 4.182 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)Nc1ccccc1 3514576 MDNUDFXIDOLASD-QGZVFWFLSA-N 486.977 4.345 0 40 JIAB CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](CCN3C(=O)C(C)(C)C)N(Cc3cccc(F)c3)C2=O)c1 4260462 NYMHUWABWCBZGH-YADHBBJMSA-N 465.525 4.013 0 40 JIAB biogenic,in-vitro CC[C@H](C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN[C@H](C)CC)ccc3o2)cc1 4326986 QUJPHEWRQFVCKY-DLBZAZTESA-N 451.571 4.148 0 40 JIAB CCOCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2cc(CC)ccc2[nH]c1=O 6197796 SBJZCTCWCBACRD-UHFFFAOYSA-N 467.635 4.402 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc12 6405757 GNAFNXBJOILDMW-UPCLLVRISA-N 460.557 4.140 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)NCc1ccc(C)cc1)c1ccc(Cl)cc1 8604672 YKBARSFHOMTGPJ-UHFFFAOYSA-N 493.006 4.008 0 40 JIAB Cc1ccc(NC(=O)NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c(C)c1 8708090 BUADHIRORCGKDS-UHFFFAOYSA-N 496.612 4.450 0 40 JIAB CCN(Cc1ccccc1)c1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(Cl)cc1 8912418 RVMZHRLBUDVWRZ-UHFFFAOYSA-N 485.052 4.449 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2nc3ccccc3c(=O)n2Cc2ccco2)C1=O 9283500 CMTYEAFZJVXRKV-QFIPXVFZSA-N 491.544 4.491 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(Cl)cc1 9308152 XMGNQWZTRIEHDH-UHFFFAOYSA-N 482.953 4.167 0 40 JIAB COc1cccc2c1OC1(CCN(S(C)(=O)=O)CC1)N1N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]21 9346147 DOWLFTYAOMZKJD-IBGZPJMESA-N 496.416 4.297 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(F)cc1)C(=O)NC1CC1 9418746 GAXDHBKGAVEIAG-BBBIZMJLSA-N 483.584 4.193 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc(Cl)c(OC)cc4oc3=O)c2c1 9435730 BLKOTQVFYGBALX-UHFFFAOYSA-N 454.910 4.155 0 40 JIAB O=C(CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)Nc1ccc(Br)cc1 9482122 VZFYLYDCFXBFTL-UHFFFAOYSA-N 457.290 4.390 0 40 JIAB CC(C)c1ccccc1NC(=O)CSc1nnc(-c2cc(-c3ccc(F)cc3)[nH]n2)n1N 9510607 BMBMYJPFRMQYFE-UHFFFAOYSA-N 451.531 4.042 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3cc(C)n(C4CC4)c3C)nnc2N2CCOCC2)cc1 9712899 QSVKPVPWDRIGOK-UHFFFAOYSA-N 451.596 4.141 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cc(-c2cccs2)nn1-c1ccccc1 9909681 VDMVWHBXKYYQOI-GOSISDBHSA-N 499.596 4.437 0 40 JIAB COc1ccc(OC)c2c(C)cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)nc12 9971793 IYYYQGSQZKFQJH-UHFFFAOYSA-N 477.586 4.225 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2Cl)cc1 9973687 QXBOIBVTTWKDAD-VXKWHMMOSA-N 495.915 4.431 0 40 JIAB CCc1ccc(NC(SCC(=O)Nc2c(C)cccc2CC)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974258 MBBOLUBAFJCPDR-UHFFFAOYSA-N 494.617 4.166 0 40 JIAB O=C(CCCCCn1c(=S)[nH]c2ccccc2c1=O)NCc1ccccc1Cn1cccn1 10235316 IKIVBBBYTFHZLK-UHFFFAOYSA-N 461.591 4.181 0 40 JIAB COC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccccc3C)S(=O)(=O)c3ccccc32)c1 10273730 LJVQFXGVSDDTPM-UHFFFAOYSA-N 466.515 4.126 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCC(OCc2ccccc2)CC1 10409315 HTYGLMAQMBADNY-UHFFFAOYSA-N 490.625 4.255 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 10442830 QRSRDWDAKACAPA-UHFFFAOYSA-N 482.558 4.369 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cc(-c3ccco3)nc3c2cnn3C(C)C)c1C 10852215 SGIOJWJQVNTJRE-UHFFFAOYSA-N 481.578 4.392 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2 10936633 XXKLVLKSQBBPDH-AWEZNQCLSA-N 450.516 4.217 0 40 JIAB O=C(CCCS(=O)(=O)c1ccc(Cl)cc1)Nc1nnc(-c2ccc(Br)s2)o1 11695478 SAOWBFNPMUFLJL-UHFFFAOYSA-N 490.788 4.407 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@@H]1c1cccc(OC)c1OC 12557320 FRNVVCNODVSNMQ-GOSISDBHSA-N 477.380 4.349 0 40 JIAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)CC1 12607420 IZQSMKAZELASSR-SFHVURJKSA-N 470.042 4.156 0 40 JIAB CCc1ccc(-c2nc(CSc3nnc(CCC(N)=O)n3Cc3ccco3)cs2)cc1 12793419 RQXUGBOFJGNXDU-UHFFFAOYSA-N 453.593 4.316 0 40 JIAB COc1ccc(CN(C)C(=O)C2CCN(C(=O)c3cccc4ccccc34)CC2)c(OC)c1OC 12868230 TUZZLGVEKMJYJF-UHFFFAOYSA-N 476.573 4.376 0 40 JIAB C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2oc3ccccc3c2COc2ccccc2)C1=O 13014688 ZSTWUMJNAFBEKC-SANMLTNESA-N 455.470 4.124 0 40 JIAB COc1ccc(C(=O)NCc2coc(-c3cccs3)n2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 14084519 UWEWNSZIBFLQTH-IYBDPMFKSA-N 489.619 4.008 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccco3)o2)cc1 14141880 DDKGTYBRHWWSJF-UHFFFAOYSA-N 450.476 4.321 0 40 JIAB COc1cc(CN(c2nccs2)S(=O)(=O)c2ccccc2)c(OC)cc1Br 14184760 AAXCTKSOXRJZRJ-UHFFFAOYSA-N 469.382 4.318 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 14569829 VVWKZKJPILXUBN-IBMZFAAVSA-N 497.039 4.132 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCCCC1 15008551 YDGZNGPLMWUHRS-UHFFFAOYSA-N 485.375 4.414 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CNC(=O)c3ccc(N4CCCC4=O)cc3)ccc21 15602421 BEHOCMRRALVVNX-UHFFFAOYSA-N 454.530 4.310 0 40 JIAB O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1Cl)N(Cc1ccccc1)c1ccccc1 15858292 OMEXQWYNYCMBPK-UHFFFAOYSA-N 454.935 4.254 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N[C@H]1CCCC[C@@H]1C 15911510 XINKCBJKNYHVBI-LIRRHRJNSA-N 484.936 4.001 0 40 JIAB CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(OCC)cc2)cc1 15922153 GDBMSWBNIMLFAG-VWLOTQADSA-N 480.586 4.238 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(I)cc2C)nnc1-c1ccncc1 16162747 ZNCRDEAJQCEVPN-UHFFFAOYSA-N 493.374 4.312 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)Nc3ccc(N(CC)CC)cc3)c2)S1 16598566 IJZAEDQVEWDSPF-JOCHJYFZSA-N 495.649 4.454 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 16964201 NJGNVTHWYULDQL-UHFFFAOYSA-N 472.994 4.089 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nccn3nc(-c4ccc(OC)cc4)cc23)c1 17306664 YMPPHFMOTHVXTO-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB CC(=O)c1cc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)/C=C/c2c(F)cccc2F)C3)cs1 19111620 RQZPCKRBKPMDKK-VOTSOKGWSA-N 495.551 4.460 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1C 19941562 RKBZNPZJSHGGMP-MHZLTWQESA-N 497.647 4.467 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2SC)cc1C 20009075 GKBLVOHSHFSUJE-NRFANRHFSA-N 470.616 4.254 0 40 JIAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)cc(=O)n12 21632907 CGAZIOSDRBJACD-UHFFFAOYSA-N 483.933 4.092 0 40 JIAB COC(=O)c1cc(C(=O)OC)cc(-c2ccc(CNn3c(-c4ccccc4OC)n[nH]c3=S)o2)c1 22111553 QGMHXNRITNDQMP-UHFFFAOYSA-N 494.529 4.193 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854932 WHWUQRUWHZMHST-FQEVSTJZSA-N 473.524 4.388 0 40 JIAB CC(=O)O[C@@H](CN(C)S(=O)(=O)c1ccc(C)cc1)Cn1c2ccccc2c2ccccc21 23118712 NUGLGQYZZWUFMY-FQEVSTJZSA-N 450.560 4.355 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(-c4ccccc4F)o3)c2c1C 23989385 QGQWITLPTMJFLH-UHFFFAOYSA-N 457.556 4.481 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccc4c(c3)CCC(=O)N4)cc2)c1C(F)(F)F 24646483 UUDPCYLSBZYBIB-UHFFFAOYSA-N 472.423 4.205 0 40 JIAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCn4ccnc4)CC(=O)N32)cc1 26771798 XJGDKXKAMHIQEE-LSYYVWMOSA-N 481.600 4.263 0 40 JIAB biogenic COc1cccc(NC(=O)CSc2ccccc2C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c1 29993891 VTHPBJBIUMTIKD-HNNXBMFYSA-N 477.542 4.398 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 30751180 ZWNHURDCASBAIF-QGZVFWFLSA-N 485.433 4.202 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1 32945472 HHIXKUZFPWJBOS-UHFFFAOYSA-N 452.923 4.174 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1 33170162 MMMGGBLVZRFIIS-UHFFFAOYSA-N 476.602 4.453 0 40 JIAB CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273977 DGNCXCVPUYUYIT-UHFFFAOYSA-N 457.559 4.112 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN(c2ncnc3c2oc2ccccc23)C1 33290543 DXSVBCFYBMNZQI-OAQYLSRUSA-N 469.589 4.373 0 40 JIAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1 35402300 SUYFQPPBGXXRDR-FYJGNVAPSA-N 481.574 4.087 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(C/C=C/c4ccccc4)CC3)c2c1 36369960 HKSFQRSIIMGMLD-UPXASZCJSA-N 460.578 4.219 0 40 JIAB biogenic CCC(=O)O[C@@]1(C(=O)CCl)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C 43191414 CBGUOGMQLZIXBE-KTOPVRSPSA-N 466.977 4.103 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(C)(C)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)C1 58392755 PGOQKRSGGUXBSO-DNVFCKCGSA-N 480.678 4.443 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(Cl)c3C)Oc3ccccc32)cc1 64986297 LVSUAEUQQBKHDO-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219573 RHICYFQSEVWURN-UHFFFAOYSA-N 499.932 4.159 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3F)nc(O)c2C1 67291333 ITSFHOMDJCEDDQ-UHFFFAOYSA-N 488.972 4.272 0 40 JIAB CCCOc1cc(C)ccc1NC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C 68733990 HQFSMVOYSZAFPY-UHFFFAOYSA-N 486.638 4.272 0 40 JIAB CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1 72216442 PSWZRBPSFJSCBC-UHFFFAOYSA-N 462.591 4.016 0 40 JIAB C[C@H](CCC(=O)NCc1ccncc1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 72326158 ZCMMGXWHAKYRQX-XDZGTSNGSA-N 498.708 4.076 0 40 JIAB biogenic CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccccc2OCc2ccccn2)CCO1 96117632 FMTLGGBNNKIBGJ-VGSWGCGISA-N 480.590 4.468 0 40 JIAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)Nc4cccnc4)cc32)n1 96156511 QTLVAAYRASIBDT-JOCHJYFZSA-N 452.518 4.299 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)cc2)C1=O 96912017 FBVFLTZCRLIMCH-XOWGOQOESA-N 495.988 4.457 0 40 JIAB CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(CCCN(C)C)C(=O)[C@@H]13 104110223 DHEBSAKZLGVBJB-MWVAULLFSA-N 484.681 4.449 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCc2ccco2)Cc2ccc(Cl)cc2)c(C)c1 108969153 XCQQNTHDUSOFEH-UHFFFAOYSA-N 460.983 4.366 0 40 JIAB COc1ccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 222859264 SVPXMMZAGUAVNI-LJQANCHMSA-N 452.576 4.330 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2cccc(C)c2)cc1 223986294 QVVVRVWEKIRDMH-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 224153915 UWAVMCGAOSDPAH-INIZCTEOSA-N 489.410 4.442 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224177498 OBSZOIDWYQVZAV-LJQANCHMSA-N 489.421 4.050 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 224837688 XYJXUJDRXITDBJ-DEOSSOPVSA-N 482.602 4.475 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1Br 225133503 VKXULZIDZHERDT-UHFFFAOYSA-N 460.762 4.430 0 40 JIAB COc1cc(CN2CCC(NC(=S)Nc3ccc(F)c(Cl)c3)CC2)cc(OC)c1OC 225228453 KLRHYHHCSWZLQC-UHFFFAOYSA-N 467.994 4.456 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 225713256 IYQJOKLTMDBUIR-UHFFFAOYSA-N 478.492 4.226 0 40 JIAB CC(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2SCc2ccc(Cl)cc2)s1 225793311 SCJAAYFZIQYEEU-UHFFFAOYSA-N 454.986 4.243 0 40 JIAB COc1ccc(N(CC(=O)N(C)c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 226012756 JSBCVUCWMARHRF-UHFFFAOYSA-N 498.601 4.188 0 40 JIAB CN1CCN(C(=O)N[C@@H](CCN2[C@H]3CC[C@H]2CC(c2noc(C4CCC4)n2)C3)c2ccccc2)CC1 244955847 GCFCFNLWQUFQKW-SDHOMARFSA-N 492.668 4.136 0 40 JIAB CC(=O)N1CCCCC[C@H]2[C@@H]1[C@H](c1ccccc1)CN2CC(=O)Nc1ccc2nc(C)[nH]c2c1 257238841 HMSXTCBCFPTLCY-LNBJVWSJSA-N 459.594 4.069 0 40 JIAB O=C(NS(=O)(=O)c1cccc(Br)c1)c1ccc(OCc2cccc(F)c2)cc1 257242868 IENOKCKCJGNPRH-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccc3cccnc23)CC1 257279515 OGZFJCZHARROEP-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C[C@H](O)[C@]3(CCCN3CCc3ccccc3)C1)oc1ccccc12 257285119 PFSVWVDTZFDNLX-JDXGNMNLSA-N 499.611 4.287 0 40 JIAB CC(C)c1ccc(N(CC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC2CCCC2)S(C)(=O)=O)cc1 260738367 AMVFPEYBBZSYKA-OAQYLSRUSA-N 499.677 4.052 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 260941231 RUTGWCKPGBYELV-DWXRJYCRSA-N 492.597 4.018 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC[C@@H](C)C[C@H]4C3=O)c2)CC1=O 408646009 VIBSCIWPTCEDMX-FUPWRBOASA-N 474.557 4.127 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408667031 IVUCUYRIYCFQJN-LLVKDONJSA-N 471.724 4.190 0 40 JIAB Cc1ccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1 408695253 POTYJPXCNFONHJ-UHFFFAOYSA-N 471.623 4.196 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1 408701041 QKTORUXKFMIYOF-UHFFFAOYSA-N 450.645 4.448 0 40 JIAB COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1OCc1ccc2c(c1)OCO2 408820496 YDJPSKKINNRQIB-WSVATBPTSA-N 478.320 4.432 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(OC)c3)C2=O)cc1 409094297 DAYBTRCPUMSGQS-LICLKQGHSA-N 462.911 4.128 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 409140720 IDYQMWVEGLDYBP-CVHFWEDTSA-N 461.543 4.177 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cc(Br)ccc1O 409411718 KKXCGPACEIIAPI-UHFFFAOYSA-N 490.383 4.122 0 40 JIAB COc1cccc([C@@H]2CCCN2C(=O)CSCC(=O)N2CCC[C@@H]2c2cccc(OC)c2)c1 535261822 LLQTXCAVXNOTCI-PSWAGMNNSA-N 468.619 4.464 0 40 JIAB NC(=O)[C@@H](CNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Cc1ccccc1Cl 593981973 RLTPEJXCORCWAB-AUSIDOKSSA-N 498.410 4.315 0 40 JIAB CC[C@@H]1NC(=O)N(c2cccc(NC(=O)NC[C@H](O)c3ccc(-c4ccccc4)cc3)c2)C1=O 1662220124 ANWPERJGWRXQJH-GOTSBHOMSA-N 458.518 4.044 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 646461 OAKWRKCXQWMHFU-RUZDIDTESA-N 482.544 4.497 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2c1 909007 ICDGJUYLPNLVGQ-VWLOTQADSA-N 466.520 4.163 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913916 ZZOMQRSDRMLUNU-UHFFFAOYSA-N 462.571 4.279 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)cc12 914712 NMIFAGBVYVOJBB-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc12 1372943 VYERBVBMBKOIDD-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2)cc1NC1=C(Cl)C(=O)N(Cc2ccccc2)C1=O 1953958 IMEPGYSBKWEVPH-UHFFFAOYSA-N 459.933 4.356 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)c(OC)c1 2341701 WUYGPXQJFXIFSS-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1 3022208 XWEXXZAJBNLBDU-UHFFFAOYSA-N 485.556 4.290 0 40 JIAB Cc1cc(NC(=O)CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)no1 3428071 ZTHNXBYWPNEYPM-UHFFFAOYSA-N 466.588 4.412 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1C 3478824 KBTGSJOVKLINOM-UHFFFAOYSA-N 452.532 4.234 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C1=O 3882109 FDHYCYKOWBFTDE-UPVQGACJSA-N 451.482 4.437 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1 6577795 ZYMKDZRYEDXPDA-UHFFFAOYSA-N 451.527 4.075 0 40 JIAB CCc1ccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)NCc3ccccc3)c2=O)cc1 8603894 SLHWIDLZSZDEEE-UHFFFAOYSA-N 469.566 4.246 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCCO3)cc1 8705248 WIQJWHCASXWPBI-UHFFFAOYSA-N 482.558 4.081 0 40 JIAB C[C@H](NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccncc1 8725687 LWXZLEFWUULOJR-HNNXBMFYSA-N 463.481 4.321 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1 8831652 AHLBEDGNCTWFDY-UHFFFAOYSA-N 466.994 4.289 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 9010557 GHIVRTZKTBKPMU-UHFFFAOYSA-N 499.401 4.329 0 40 JIAB CN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 9090733 UYVLCEWZQURMDG-WWGRRREGSA-N 452.376 4.213 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 9128166 JUZFZEKXKFVYQJ-UHFFFAOYSA-N 491.975 4.372 0 40 JIAB COc1ccc(CNC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(OC)cc2)cc1 9238871 MZNGQEDERAWIPH-PKTZIBPZSA-N 487.585 4.038 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4O)[nH]n3)cc2)CC1 9243640 GOCRQRBAFUYALP-UHFFFAOYSA-N 474.970 4.109 0 40 JIAB COc1ccc2cc(/C=C/C(=O)O[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)ccc2c1 9353549 PMIZPMGABALRAY-LXMXULBESA-N 460.530 4.269 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(C(F)(F)F)cc1 9441235 OGECEEIXNYRHMY-UHFFFAOYSA-N 496.482 4.135 0 40 JIAB COc1ccc(-c2nc(NC(=O)CCc3c(C)nc4nc(SC)nn4c3C)sc2C)cc1 9462388 WGMQKJYRQFMTNZ-UHFFFAOYSA-N 468.608 4.475 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCc3ccc(Cl)cc3Cl)o2)cc1OC 9466305 JOSJIOVHPVRZPY-UHFFFAOYSA-N 454.335 4.469 0 40 JIAB O=C(Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2)c1ccc(C(F)(F)F)cc1 9518003 KIBWIOUDRWXZGY-UHFFFAOYSA-N 455.845 4.225 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 9868053 JQHGZDFQTNQUPO-QFIPXVFZSA-N 469.632 4.140 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)[C@@H]1CCCCN1S(=O)(=O)c1cccs1 10063183 OXGPBMUAKHURJS-FQEVSTJZSA-N 466.588 4.473 0 40 JIAB CCCn1c(SCC(=O)N(CC(C)C)[C@H]2CCS(=O)(=O)C2)nc2ccc(C(F)(F)F)cc21 11021806 SWPQHASGACHRIJ-INIZCTEOSA-N 491.601 4.229 0 40 JIAB Cc1cc(NC(=O)CCc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695431 YGCNLMHJVIRTEF-UHFFFAOYSA-N 473.924 4.240 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)n1Cc1ccccc1 12567536 VPGVQDFJUYPFLJ-UHFFFAOYSA-N 471.586 4.296 0 40 JIAB CC[C@H](C)NC(=O)CSc1nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2o1 12734956 YXAJBHSAUNYWAN-LBPRGKRZSA-N 453.973 4.289 0 40 JIAB CSc1ccc(C(=O)CCC(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1 12768200 PQWZFNYBAKXWQE-UHFFFAOYSA-N 464.591 4.074 0 40 JIAB O=C(CSc1ncccc1C(=O)N1CC[C@H]2CCCC[C@@H]2C1)Nc1ccc2c(c1)OCO2 12799286 SOYITFJDJIABRY-IAGOWNOFSA-N 453.564 4.193 0 40 JIAB Cc1ccc(Cn2nc(C)c(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c2Cl)cc1 12857544 OQQPXRFDBDXSIQ-LJQANCHMSA-N 459.015 4.066 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nnc(NC(C)C)s3)n2)c(OC)c1 12907721 CUOMAMZPRMLMDJ-UHFFFAOYSA-N 451.599 4.230 0 40 JIAB COc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2)cc1 13027068 QDIYPATVSZDKNM-JYFHCDHNSA-N 478.614 4.310 0 40 JIAB Cc1ccc(F)cc1NC(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccccc1F 13039091 WDMHCKVWYUQTRX-UHFFFAOYSA-N 454.429 4.086 0 40 JIAB CCOc1ccc(NC(=O)c2csc(-c3cccs3)n2)cc1S(=O)(=O)N1CCCC1 13120817 QOZXTLHBEHVBTC-UHFFFAOYSA-N 463.606 4.307 0 40 JIAB Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 13128838 CKTZACOOMBCUNW-QFIPXVFZSA-N 478.618 4.080 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCCC2)cc1 13139684 QGITYMVFZJHSEH-JWQCQUIFSA-N 491.657 4.441 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)[C@H](C)Oc4ccccc4)c3)nc2s1 13368203 PYMSVDAPJVXLQL-KRWDZBQOSA-N 478.574 4.335 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)c1 13506599 ICMUTZQAERRYTQ-RUZDIDTESA-N 477.536 4.290 0 40 JIAB COc1ccc(NC(=O)CSc2nc(O)c(C(c3ccccc3)c3ccccc3)c(=O)[nH]2)cc1 13774942 TWKRXGHFZDEEQG-UHFFFAOYSA-N 473.554 4.395 0 40 JIAB Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@@H](C)C3)oc2ccccc12 13776207 IPTHXJKTXVAEFO-UKRRQHHQSA-N 486.615 4.097 0 40 JIAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16575937 BMMANCGBTHGFON-UHFFFAOYSA-N 451.342 4.163 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)CC1 18209638 HIBQPYNGDLRURH-MGPUTAFESA-N 475.471 4.107 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2cccnc2)c2nnnn2C2CCCCC2)CC1 19214571 XJYRYUOGCGZHDF-QHCPKHFHSA-N 452.006 4.447 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 19867583 IJVIZLQPCXVONR-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(Cl)cc2S(=O)(=O)N2CCCC2)cc1 19935549 CPRMGDAFLXGHOK-HNNXBMFYSA-N 469.028 4.103 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)Cc2ccccc2)cc1 20015544 JUROGWXFYABACX-FQEVSTJZSA-N 482.602 4.162 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1C 20022325 HBZYJDHBAZQTEL-SFHVURJKSA-N 454.548 4.061 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nn1-c1ccccc1 21004398 KAHGZUGUPURQKC-UHFFFAOYSA-N 464.569 4.088 0 40 JIAB COc1cc2nc(NC(=O)c3ccc4c(=O)n5c(nc4c3)CCCCC5)sc2cc1OC 21558245 YHRYXDYDTIRSCW-UHFFFAOYSA-N 450.520 4.002 0 40 JIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)c2cccc(OCc3cn4ccccc4n3)c2)C1 23423572 AQPIJPFYJZTLDK-NRFANRHFSA-N 454.530 4.404 0 40 JIAB Cc1sc2nc(-c3ccc(C(=O)NCc4ccccc4CN4CCOCC4)cc3)nc(N)c2c1C 24529273 VBCHOGQQSGQOBR-UHFFFAOYSA-N 487.629 4.320 0 40 JIAB O=C1C(=C(NCCc2cnc[nH]2)c2ccc(F)cc2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 25180515 FCESXJVQFQEBLU-UHFFFAOYSA-N 495.514 4.292 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)Nc2nc(COc3ccc(Cl)cc3Cl)cs2)CC1 26132402 FXGCTBPZLMFIRX-UHFFFAOYSA-N 478.423 4.029 0 40 JIAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 32448382 KCSZPTIPAIOTFU-XMMPIXPASA-N 467.978 4.140 0 40 JIAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)c1 32859586 GXMWRCJOFSCJLI-LJQANCHMSA-N 489.372 4.139 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc4[nH]c(-c5ccc(F)cc5)nc4c3)ccc21 32931778 VBFPRGLACWMVCM-UHFFFAOYSA-N 464.522 4.334 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 33764897 ZCJRYNWEKRGKPH-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB C/C(=C/C(=O)Nc1ccc(S[C@@H](C)C(=O)Nc2c(F)c(F)cc(F)c2F)cc1)C(=O)O 37018997 CZHSKVQRQQFMDP-RNKPRXRFSA-N 456.417 4.332 0 40 JIAB COc1ccccc1[C@H]1[C@@H](C(=O)Nc2cc(C(N)=O)ccc2F)CCC(=O)N1c1ccc(C)cc1 40116106 NVXMKSYSOLZYLM-CPJSRVTESA-N 475.520 4.365 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1 44974507 GSFVBAKFOFWKQN-UHFFFAOYSA-N 487.581 4.445 0 40 JIAB CCN(c1ccc2sc(C(=O)NC[C@@H]3CCCO3)cc2c1)S(=O)(=O)c1ccc(OC)cc1 46073647 OOBISPJREDYJGZ-IBGZPJMESA-N 474.604 4.034 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(Br)c5)no4)ncn3n2)c(C)c1 49004325 SXSYVEDQAJFSKQ-UHFFFAOYSA-N 477.322 4.036 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Cc1ccc(C(=O)NCc2ccccc2Cl)o1 51317348 ACFSKGWJZOOYSB-UHFFFAOYSA-N 454.331 4.499 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCCCO3)n1-c1ccccc1)NC1CCCC1 64987169 TZFFFGOXZAUDFL-UHFFFAOYSA-N 450.564 4.247 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cccc(C)c2C)c1OC 67217253 STLKHIQWCIEVKK-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB CCOc1cccc(CNC(=O)c2cn(-c3ncccc3-c3nc(-c4ccccc4)no3)cn2)c1 71768582 WHARXPHXBTYQKS-UHFFFAOYSA-N 466.501 4.313 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@@H](C1)CC(n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 101316009 JQRXHQDSRHDJNG-OMJMRFRJSA-N 457.914 4.139 0 40 JIAB CCOc1c(I)cc(C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 107734276 DZJIDKQDBLJKAG-UHFFFAOYSA-N 474.678 4.392 0 40 JIAB COc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](C(=O)O)(C5)C4)c(=O)c2Cl)cc1OC 217550964 AKLLQNNQSJXFRE-DWAZAOQOSA-N 459.930 4.038 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 222576643 MLZMFVSNBUKSLV-HSZRJFAPSA-N 499.380 4.353 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 222852785 YHDKAMLFYUHGIV-HSZRJFAPSA-N 458.624 4.269 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1 222921568 GLTNJRGKFXWHLH-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223079602 GEFNNRNUURITAX-FGZHOGPDSA-N 451.548 4.137 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223316311 ZYSNKFKKGYZEOA-RUZDIDTESA-N 466.965 4.252 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1C(C)C 223361202 VOGFFJLWNNZQQO-DLBZAZTESA-N 450.576 4.298 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 223996567 JKPTXOKSBBMKNL-AREMUKBSSA-N 485.565 4.267 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224043484 LCQHRFGKQUQVRZ-KRWDZBQOSA-N 483.996 4.048 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c2ccccc2O1 224731842 JXQKMTAPKRQFBB-QFIPXVFZSA-N 474.623 4.439 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224824338 IJEMFHZEOBTMCX-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 224929584 JLCDLROVYZQKLV-IBGZPJMESA-N 452.576 4.461 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225098360 RASFXZVUKCERCY-FQEVSTJZSA-N 494.373 4.004 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)C(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1 225195305 ZTOJXIOGNDZJLO-INIZCTEOSA-N 483.428 4.204 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225247205 UDOGQFLFOXKFRC-QFIPXVFZSA-N 483.996 4.050 0 40 JIAB COc1ccc(N(CC(=O)Nc2nnc(-c3ccccc3)s2)S(=O)(=O)c2ccc(C)cc2)cc1 225322523 XSDBKROCMBHJNC-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O 225339055 NZIITHXQMXDLKI-INIZCTEOSA-N 480.030 4.362 0 40 JIAB CCOc1ccc(-c2noc(CNC(=S)Nc3ccc(C)c(N4CCCC4=O)c3)n2)cc1 225832061 OTSMLNQJPVZTGG-UHFFFAOYSA-N 451.552 4.057 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1 226050990 JBSAAPUTLBZZLX-UHFFFAOYSA-N 453.402 4.142 0 40 JIAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)c(C)cc2nc1O)C[C@H]1CCCO1 253500326 CMSCSGARONMOKD-VDKIKQQVSA-N 494.640 4.245 0 40 JIAB Cc1cc(C)n(CCCC(=O)N2CCC[C@H]2c2ncc(C(=O)Nc3ccc(F)cc3)c(C)n2)n1 257304644 SMMHLDPHQVVAOV-QFIPXVFZSA-N 464.545 4.134 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 260815314 WDYJTDCOLYNHCI-KBMIEXCESA-N 480.586 4.146 0 40 JIAB Cc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccc(C)cc2)cc1 260832405 JDVMVUWUSWDGAT-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1 408587595 FEOVANCOSLGTNV-IBGZPJMESA-N 452.576 4.046 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1cccc(Cl)c1Cl 408657744 HOCHVSGKCPWZGJ-FEBSWUBLSA-N 485.323 4.100 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1C 409112906 MIARYYAVMBOBDB-UHFFFAOYSA-N 460.577 4.222 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc(OC)c1 409173320 ILTZMIWECNRRIH-RQZCQDPDSA-N 477.336 4.141 0 40 JIAB CSc1cccc(NC(=O)CN2C(=O)S/C(=C\c3coc4ccccc4c3=O)C2=O)c1 409379932 CMWYYXTVBYFLFL-NVMNQCDNSA-N 452.513 4.190 0 40 JIAB Cc1cc(COc2ccc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc2Br)on1 519209841 OVTQBODGOJPKIK-UHFFFAOYSA-N 495.377 4.154 0 40 JIAB CCCc1nc(N(C)CCc2ccccc2)ncc1C(=O)N(CC(=O)O)Cc1ccc(Cl)cc1 585267855 SFZSKWVZKDREMC-UHFFFAOYSA-N 480.996 4.488 0 40 JIAB CCOc1cc(C(=S)N2CCCCC2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 866301 ZUBIKGGNRLKKGW-UHFFFAOYSA-N 459.564 4.492 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)n1 892532 DWYBINVYEFKBMB-UHFFFAOYSA-N 472.526 4.462 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C2CCCC2)cc1 913602 PNXOPXWFLSAHTE-UHFFFAOYSA-N 468.575 4.147 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2cccs2)cc1 1339372 FATWATXXAJFBMN-SANMLTNESA-N 499.596 4.481 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)cc1OC 2281654 DNGXDUPOLUAQDS-UHFFFAOYSA-N 467.529 4.162 0 40 JIAB O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)Nc1ccccc1C(F)(F)F 3234129 WUTDDRPHKVIQRS-UHFFFAOYSA-N 484.477 4.363 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2c(OC)cccc2OC)sc2c1CC[C@H](C)C2 3315857 KUHULPPLXVAPHT-KBPBESRZSA-N 475.563 4.251 0 40 JIAB O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCO3 4199624 YVAQHSJQGDGHAL-SFHVURJKSA-N 451.866 4.159 0 40 JIAB COc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccc(C)cc4)ncc3Cl)sc2c1 8613834 GWIKAAHLVJNAMY-UHFFFAOYSA-N 488.978 4.283 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)C1=O 8882942 GVYQQSYTWJUMRC-KBMIEXCESA-N 492.626 4.431 0 40 JIAB C[C@]12C(=O)N(c3cccc(C(=O)NCCc4ccccc4)c3)C(=O)N1CCc1c2[nH]c2ccccc12 8918358 KACIGARGOZJMMJ-LJAQVGFWSA-N 478.552 4.381 0 40 JIAB biogenic COc1cccc([C@@]2(C)NC(=O)N(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)C2=O)c1 9056435 GSYFORFVPKOZRA-PXDATVDWSA-N 461.543 4.027 0 40 JIAB COc1ccccc1N1CCN(C(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)CC1 9059504 PJYFWZFLTSELJI-UHFFFAOYSA-N 476.573 4.105 0 40 JIAB CSc1nc2ccc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2s1 9128715 RGAVWDIBAOAOGX-UHFFFAOYSA-N 461.634 4.374 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c(C)c1 9255452 AQLKAABBWNMREP-UHFFFAOYSA-N 487.647 4.370 0 40 JIAB CC(C)(C)c1ccccc1NC(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1 9386518 CDOAAJCAJHAQTJ-UHFFFAOYSA-N 454.592 4.494 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 9390332 GQXHXALVLJHSMY-QHCPKHFHSA-N 478.570 4.260 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)cc(OCC)c1OCC 9402941 DGVZSKULNHKONO-UHFFFAOYSA-N 453.438 4.280 0 40 JIAB O=C(CSc1ncccc1C(=O)NCc1ccccc1Cl)Nc1ccc2c(c1)OCO2 9447196 ABGIOIXCYJUQOR-UHFFFAOYSA-N 455.923 4.125 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)Nc3cccc(C)c3C)o2)c1 9507804 VRPCHNURKLFJJY-UHFFFAOYSA-N 474.608 4.115 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)Nc3ccccc3Cl)ccc2o1)NCc1ccco1 9516768 XQOIISDUOQQCAM-UHFFFAOYSA-N 477.951 4.284 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 9526098 BOKFISJIPLQIFB-UHFFFAOYSA-N 495.601 4.123 0 40 JIAB COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c1OC 9545117 VBHXOVUJHXBEID-UHFFFAOYSA-N 468.575 4.110 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)Cc2ccc(F)cc2)s1 9600193 HFQLUMFIDOJZRT-UHFFFAOYSA-N 466.947 4.251 0 40 JIAB CN(C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)[C@H]1CCCc2ccccc21 9671877 DLCXPVUHROAGPQ-DEOSSOPVSA-N 453.542 4.018 0 40 JIAB O=C(C1CCN(Cc2cccc(Br)c2)CC1)N1CCN(c2ccccc2F)CC1 9762800 QLWBGNYPRKDYKT-UHFFFAOYSA-N 460.391 4.149 0 40 JIAB CN(Cc1ccco1)C(=O)CSc1nnc(COc2ccccc2F)n1-c1ccccc1 9795903 JKVPYYMJWVSOPD-UHFFFAOYSA-N 452.511 4.329 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3ccccc3F)c3cc(OC)c(OC)cc3c2=O)cc1 9858981 PEWICOIIQCDDEF-UHFFFAOYSA-N 483.517 4.048 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccccc1Br 9882456 MVMCDUDDXQFYLZ-GFCCVEGCSA-N 454.752 4.009 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2cc3ccccc3cc2OC)c1 9908024 AWMABNLJPKJYFO-UHFFFAOYSA-N 461.562 4.419 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c2C)no1 10021306 BPICFWJRSMNYGR-UHFFFAOYSA-N 483.480 4.231 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(Cl)cc3)c2)cc1 10021885 MSGLBVUARXSISJ-UHFFFAOYSA-N 458.967 4.446 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(Br)c3)cc2)cc1 10077962 YWQILBIMWPQKLX-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 10441244 GRVXBOWKOPPPJR-UHFFFAOYSA-N 452.532 4.249 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)nc3nc(C(F)(F)F)nn3c2C)c(OC)c1 11337153 ZWNOUUOLCOYGIH-SFHVURJKSA-N 477.487 4.073 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)Nc1cccc(C(F)(F)F)c1 11758489 NPLQOJNKWYJQFC-UHFFFAOYSA-N 462.432 4.158 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(C)cc(C)c2)cc1 12289804 VVWRNMLZPBVXEG-UHFFFAOYSA-N 469.588 4.240 0 40 JIAB CCn1c(CN[C@@H](C)c2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 12532441 HNDLAHOZGGWNJK-IBGZPJMESA-N 478.618 4.081 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)NC[C@H](C)c3ccccc3)nnc12 12590729 QTQBHDWDRXPEJE-OALUTQOASA-N 477.634 4.491 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c(C)c1 12605457 YUURASIOJVMXRG-UHFFFAOYSA-N 466.968 4.264 0 40 JIAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCc1nc(-c2ccc(C(F)(F)F)cc2)no1 12606610 PDCREVPSGCBFDH-UHFFFAOYSA-N 469.489 4.050 0 40 JIAB C[C@H](Nc1ccccc1C(=O)NC[C@@H]1CCCO1)C(=O)NC(c1ccccc1)c1ccccc1 12633574 YXFLGVXVIDFVNC-REWPJTCUSA-N 457.574 4.302 0 40 JIAB CCN1CCN(C(=O)[C@H](C)Sc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)CC1 12779387 VCUSVUXPMPOZKC-KRWDZBQOSA-N 494.642 4.352 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3nc(O)c4ccc(Cl)cc4n3)CC2)c(C)c1C 12930850 HEEWPCHMRUCLBJ-UHFFFAOYSA-N 489.041 4.037 0 40 JIAB COc1ccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)C2CC2)cc1 13020288 GGLKUZBDGHTRDR-XMMPIXPASA-N 470.635 4.289 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030956 HZZKXNZNDJYOGM-SANMLTNESA-N 470.577 4.072 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc(OCc3ccccc3)cc1)C2=O 13057843 LMUMCWYBWFZZRA-WXTAPIANSA-N 450.535 4.308 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n12 13085847 RWOMIBQVUPSWEA-SLFFLAALSA-N 496.681 4.357 0 40 JIAB Cc1nn(C)cc1CNC(=O)c1cnn2c1N[C@H](c1ccc(Br)cc1)C[C@H]2C(F)(F)F 13124045 XPUBGXGHRWQPGG-IRXDYDNUSA-N 497.319 4.278 0 40 JIAB CCOC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@@H]1c1ccc(C(=O)O)cc1 13460749 JQIBJACJRQFPFJ-GOSISDBHSA-N 475.364 4.420 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13506540 UNZQDSASLJMHBL-RUZDIDTESA-N 490.629 4.405 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(C)o1 13506662 XSHNLOJYIZQJGH-VWLOTQADSA-N 477.561 4.307 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccc(F)cc2)cc1 13648742 WJGVIGNDBLASDM-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB Cc1cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c(C)n1C[C@H]1CCCO1 14069849 QQKPRWBVGPIHTO-HXUWFJFHSA-N 480.634 4.034 0 40 JIAB COc1ccc(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1NC(C)=O 14135907 PYIVDWRYMHKMBL-UHFFFAOYSA-N 490.585 4.327 0 40 JIAB CCCCn1c(CN(CCC)Cc2nnc(-c3cccs3)o2)nc2cc(S(N)(=O)=O)ccc21 15484187 JDZLMNSPRVBODB-UHFFFAOYSA-N 488.639 4.008 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 16006947 UOMFBAXXSKTNLL-KPARNRDPSA-N 482.511 4.397 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C(=O)c1c(C)nn(-c3cccc(C(F)(F)F)c3)c1C)CC2 16205000 CSOOZNZUPIMUBA-UHFFFAOYSA-N 487.478 4.293 0 40 JIAB O=c1nc2s/c(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)c(=O)n2nc1Cc1ccccc1 16711583 RGYVMWRVWGYZGA-UDWIEESQSA-N 482.348 4.217 0 40 JIAB COc1cccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243649 CWYWAIBHNCUGNW-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1 17248384 BWLPXMKWMRGOKV-UHFFFAOYSA-N 450.520 4.500 0 40 JIAB COc1ccc(CN2C(=O)[C@](NC(=O)c3ccc(C)cc3)(C(F)(F)F)N=C2c2ccccc2)cc1 19938872 ZKIAIAGHJBHRQY-VWLOTQADSA-N 481.474 4.481 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21 20010947 QPJPHXKJEZTWNO-XMMPIXPASA-N 452.551 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccc(C)cc2)cc1OC 20049249 UTHBIEJBZJVQKU-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3cc4c(C)ccc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1C 20083264 BUMNXIQIXLAWCS-SANMLTNESA-N 499.663 4.415 0 40 JIAB COc1ccc(-c2noc(CN(CC(C)C)S(=O)(=O)c3cc(Cl)ccc3OC)n2)cc1 22256690 XRMPILAHLLPIAU-UHFFFAOYSA-N 465.959 4.254 0 40 JIAB O=C(c1nc2ccccc2s1)N(CCCN1CCOCC1)c1nc2ccc(F)cc2s1 22997707 YPJOAJLDYZFMQE-UHFFFAOYSA-N 456.568 4.414 0 40 JIAB C[C@@H](C(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)N1CCN(c2ccccn2)CC1 24572625 OUMTYQOAGYUPIG-PGRDOPGGSA-N 463.969 4.216 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(CN4C(=O)CNC4=O)cc3)cc12 29175651 LRLRXZMRYWMMBU-UHFFFAOYSA-N 493.976 4.412 0 40 JIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1 30558516 CTSNFMGFUUHFBM-ZIAGYGMSSA-N 460.600 4.499 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1Cl 30871228 XCKUTAHFKYPALC-XMMPIXPASA-N 472.994 4.329 0 40 JIAB CCCc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 32910111 FKRIWPVGBIEJOQ-UHFFFAOYSA-N 497.569 4.497 0 40 JIAB CSc1cccc(NC(=O)CSc2ncc3c(n2)-c2ccc(Cl)cc2N(C)S3(=O)=O)c1 33039644 ZTLWANPTVPMMHX-UHFFFAOYSA-N 493.035 4.388 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1/C=C/c1ccccc1 33706560 APAJVYXIVXIFNO-IZRHEXKLSA-N 464.974 4.117 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1 34949550 YEIJCXRNCCDNNY-VGSWGCGISA-N 487.419 4.216 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4C)nc4ccccc4n3c2=O)cc1 35424681 KJCIZULEKGCNAK-UHFFFAOYSA-N 469.501 4.182 0 40 JIAB CC(C)c1ccc(C(=O)Cn2nc(-c3cccs3)c3sc(N4CCOCC4)nc3c2=O)cc1 38488841 MTLIWLSHRKCLDY-UHFFFAOYSA-N 480.615 4.424 0 40 JIAB Cc1nc(CSCCC(=O)N(C)CC(=O)Nc2ccc(Br)cc2C)cs1 40069607 BWVIYTVOHHKGJW-UHFFFAOYSA-N 456.431 4.243 0 40 JIAB Cc1cc(NC(=O)CN2CCC[C@H](CN(C(=O)OC(C)(C)C)C(C)C)C2)n(-c2ccccc2)n1 40152871 OLXXHWYXKPYPIZ-NRFANRHFSA-N 469.630 4.477 0 40 JIAB Cc1noc([C@H]2CCCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)C2)n1 40156377 SXOGZWDYOLZTNA-IBGZPJMESA-N 476.606 4.266 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)c(C)c1 67218568 PSDGZAYAWBKATJ-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N[C@@H]3CCc4ccccc43)nc3ccsc3c2=O)cc1 67689887 QMLYKVKCAVTJDA-HXUWFJFHSA-N 477.611 4.411 0 40 JIAB O=C(N[C@@H](CCNCOCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 82046922 KKUPBFMKUPMFRE-VWLOTQADSA-N 460.530 4.132 0 40 JIAB in-vitro COc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 100166969 MMRLRXRESKEHJW-HSZRJFAPSA-N 459.502 4.070 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)/N=c3/sc4cc(Cl)ccc4n3C)cc2)CC1 100861018 IYNWTUUJPMMAEY-XTQSDGFTSA-N 464.012 4.055 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(NC(C)=O)cc4)[C@H]3C2=O)cc1 102759904 JUHQTEMNFGERIA-DSNGMDLFSA-N 455.514 4.259 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]32)cc1 102865207 ZHJKSDQAMNNVAL-XIFQGDJWSA-N 471.550 4.073 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(N[C@H](C)c3ccccc3)c(C(=O)O)c2)cc1OC 217623574 ZLUHRWIDSYQWCJ-QGZVFWFLSA-N 484.574 4.096 0 40 JIAB COC(=O)c1cn(C(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c2ccccc12 222597988 KZDOURWRFYVLNY-LBPRGKRZSA-N 469.346 4.230 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222726919 ZLAAHFUCNXBOQH-SUMWQHHRSA-N 487.405 4.187 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223068786 VBVBECXXZOFVSS-MSOLQXFVSA-N 483.996 4.048 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223409084 CWZMZMNIPAZLBV-HSZRJFAPSA-N 473.573 4.142 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 223697372 MQYNGXQEDLFPTB-UHFFFAOYSA-N 465.015 4.231 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2cccnc2)cc1 223967124 DDTUEODGMXJZIP-LOSJGSFVSA-N 468.586 4.462 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCCCCC1 224037080 VGVTZBVGYIYJMY-UHFFFAOYSA-N 488.650 4.366 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CN(c1ccccc1C)S(C)(=O)=O 225013724 OPNOOEHVICNNFA-XMMPIXPASA-N 499.677 4.017 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H]2COc3ccccc3O2)ccc1Cl 225251317 CLVCPXCJGKCRGC-QGZVFWFLSA-N 472.950 4.019 0 40 JIAB Cc1cccc(CSCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 225544897 PRSHOMBWDXZCAB-IBGZPJMESA-N 467.056 4.099 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCC3(c4ccccc4)CCOCC3)ccc2n1Cc1ccccc1 225753644 YNHMCIRTJCUHHE-UHFFFAOYSA-N 494.638 4.138 0 40 JIAB S=C(NC[C@@H]1CCCO1)Nc1nc(Oc2ccccc2)cc(N2CCc3ccccc3C2)n1 225909017 FXYDXXYOBSBFTG-NRFANRHFSA-N 461.591 4.297 0 40 JIAB FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCCCc2ccccc2)n1 225966825 OXOLQQNHCVUAMB-UHFFFAOYSA-N 450.515 4.356 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2nc1O)C[C@H]1CCCO1 253500633 ZLPYMQPVJBAOFT-RTWAWAEBSA-N 452.603 4.431 0 40 JIAB CNc1cc([C@]2(C)CCCN(C(=O)c3ccc(OC)c(OCc4ccccn4)c3)C2)nc(C)n1 257257519 KPZWTUGDCAXEPJ-AREMUKBSSA-N 461.566 4.003 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)CN(C)Cc4ccccc4F)C3)o2)cc1 257278515 OCOIQBXFYVHENL-NRFANRHFSA-N 451.542 4.251 0 40 JIAB CC(=O)N1CCC(Cn2cc(C(=O)N3CCC[C@H]3c3ccnc(-c4cccc(Cl)c4)n3)cn2)CC1 257286000 PJTAPZIHSUXVSK-DEOSSOPVSA-N 493.011 4.229 0 40 JIAB CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]2C1 257302002 SAXWSEKYQAGQSM-ZBEPJWTASA-N 458.599 4.456 0 40 JIAB Nc1ncc(-c2cccc(C(F)(F)F)c2)c([C@@H]2CCCCN2C(=O)CCCNc2ncccn2)n1 257333434 YBNDXVYMLPCQDN-IBGZPJMESA-N 485.514 4.481 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)c3ccc(Cl)cc3)C2)cc1 260749348 UVOQOFLMDQPSLX-WMZOPIPTSA-N 450.988 4.017 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3ccccc3c2)C1 408584435 PSDRCFLHDBVMQF-RDPSFJRHSA-N 450.604 4.378 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2C(=O)c2ccccc2)C1)c1ccccc1 408641230 CBAPNQZSJGRUCM-LJQANCHMSA-N 461.901 4.350 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]21 408653734 AMMDVWXMHKSKEI-FNXXIHLHSA-N 486.446 4.203 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1cccs1 408665821 ZMCONWRSPQZVGS-OGCKGYDTSA-N 477.369 4.326 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@H](C)c2ccccc2)cc1 408666099 NTNFFNZKNKAEGT-LJQANCHMSA-N 468.550 4.173 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1 408670050 XAQHAZJOONMGJX-BUSIPVBWSA-N 494.547 4.411 0 40 JIAB COC(=O)c1c(NC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 408694193 FFJCYLVVHGLWNK-UHFFFAOYSA-N 485.027 4.252 0 40 JIAB O=C(c1ccc(CN2CCN(c3ccccc3)CC2)cc1)N1CCN(c2ccccc2F)CC1 408923289 BHRCKNKGKMORMA-UHFFFAOYSA-N 458.581 4.110 0 40 JIAB O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)Nc1cccc(F)c1 409025652 VXHXSZDOAVAIFH-UHFFFAOYSA-N 463.328 4.422 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 409028853 RPVNAGXQCUESBO-UHFFFAOYSA-N 482.558 4.049 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1 409320705 BZWGAPYOMDFPQG-GFCCVEGCSA-N 475.792 4.294 0 40 JIAB CCc1ccc(N(CC(=O)NCc2ccc(OC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409411322 FYVDHGZQKBCLCE-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CC(C)[C@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]32C)C1=O 514287781 YHASRZURXGQWOC-IGOBINSPSA-N 485.621 4.364 0 40 JIAB biogenic,in-vitro Cc1ccc(NC(=O)N(C)C[C@@H](O)COc2ccc(C(F)(F)F)cc2)c(OC[C@H]2CCCO2)c1 517110379 FBKHEYYWLJQNDI-UYAOXDASSA-N 482.499 4.475 0 40 JIAB Cc1c(C(=O)N2CCCC[C@@H]2c2nc3ccccc3n2C)nnn1-c1cccc2ncccc12 517520322 ZMOFLMRUASYFFA-HSZRJFAPSA-N 451.534 4.378 0 40 JIAB O=C(NCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1 522555806 WHUQGZKTJXTZOM-WIRXVTQYSA-N 495.623 4.314 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1OCCCn1cccn1 585274585 LGJUZDDIZXFTBA-MHZLTWQESA-N 483.584 4.296 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3nccc4ccccc34)CCO2)C1=O 643557161 QNFDGPNYAFXKKM-GDLZYMKVSA-N 487.600 4.100 0 40 JIAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)CN3CCc4ccccc4C3)CC2)C1 643579527 FAXQOHJFTSMLDP-UHFFFAOYSA-N 475.677 4.391 0 40 JIAB CC[C@H]1CN(C(=O)c2c(C)n(Cc3ccccc3)c3ccc(OC)cc23)C[C@@H](C)S1(=O)=O 1157233161 PGYIZHAJDPYQOY-UTKZUKDTSA-N 454.592 4.044 0 40 JIAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1ccnn1C(C)C)CCOc1cccc(c1)C2=O 2037981158 XFIGTYXHHVCZBC-WIOPSUGQSA-N 454.615 4.006 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)OC)c2ccc(C)cc2)cc1 833363 MWBKCAILPNXWRI-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccc(C)cc1 2143514 HCTGUTQMZVRZNG-UHFFFAOYSA-N 455.609 4.043 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccn3)n2C)c(Br)c1 2366156 BVSBFIMWXPAEGR-UHFFFAOYSA-N 497.216 4.441 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c(OC)c1 2616747 URHQEXGASRYUOH-UHFFFAOYSA-N 469.494 4.347 0 40 JIAB COc1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2F)C3=O)c(OC)c1 2716514 SAIJHQFRWULGDD-UHFFFAOYSA-N 464.493 4.059 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3235031 ZQMZLFSYCSUMLJ-UHFFFAOYSA-N 468.025 4.465 0 40 JIAB COc1ccc2[nH]cc(CCN/C(=C3\C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c3ccccc3)c2c1 3767851 SBFRVWRHWJAIGJ-OCEACIFDSA-N 494.551 4.311 0 40 JIAB CC(C)n1c(SCC(=O)Nc2c(Cl)cc(S(N)(=O)=O)cc2Cl)nc2ccccc21 6341624 DVNOALKFSFEHAI-UHFFFAOYSA-N 473.407 4.302 0 40 JIAB O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1F)Nc1nnc(C(F)(F)F)s1 8667137 CFYAWGCJBOSPKX-UHFFFAOYSA-N 492.501 4.228 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)COc2ccc(Cl)cc2Br)c1 8692866 VISHWHHLTXNJGJ-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB CCn1c(NC(=O)c2nc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)nc2ccccc21 8763905 DFNIQZVJWIBWEG-UHFFFAOYSA-N 457.441 4.494 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(Cl)cn1 8770120 SFWJVCDSEYLGFP-QGZVFWFLSA-N 471.030 4.480 0 40 JIAB COc1ccc(CCNC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)cc1OC 8791443 SVIQUAYHRFGKFF-UHFFFAOYSA-N 465.546 4.124 0 40 JIAB biogenic COc1cccc(-c2nnc(SCC(=O)N[C@H](Cc3ccccc3)C(C)=O)n2-c2ccccc2)c1 8826299 GRWNYHRZCASPBM-XMMPIXPASA-N 486.597 4.352 0 40 JIAB Cc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)sc2nc3n(c(=O)c12)CCC3 9119920 UKFHUNIBKNBXIO-UHFFFAOYSA-N 487.581 4.098 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c1 9367438 HIWFTRMSVZPTLA-KRWDZBQOSA-N 482.558 4.148 0 40 JIAB CCCn1nc(C(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)c2ccccc2c1=O 9452908 RUXKRXSQFIATFL-UHFFFAOYSA-N 453.583 4.457 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)C1=O 9481676 ZLIGPNCRQSCZCN-RDGATRHJSA-N 479.627 4.227 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)NC[C@@H]1CCCO1 9495630 BSSVGUMAVDVNEC-AWEZNQCLSA-N 467.378 4.281 0 40 JIAB O=C(OCc1ccc(F)cc1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl 9588172 JGQTWQIDVLKFMS-UHFFFAOYSA-N 488.968 4.347 0 40 JIAB Cc1cc(N2CCN(Cc3nnc(-c4c(-c5ccccc5)noc4C)o3)CC2)nc(C(C)C)n1 9728855 JHIWPAXAVBZRPZ-UHFFFAOYSA-N 459.554 4.244 0 40 JIAB Cc1ccc(C(=O)CCC(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)s1 9884678 IILAPLZGQXBIJW-UHFFFAOYSA-N 486.571 4.230 0 40 JIAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1Cl 9912844 UKSUYUSASHLXCA-MGPUTAFESA-N 492.022 4.481 0 40 JIAB CCc1ccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccccc2Cl)c2ccccc23)cc1 10273690 KHPSQPVYWHFVMR-RUZDIDTESA-N 480.973 4.064 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(=O)(=O)c1ccc(C)cc1 10326973 XNRAECLDUWVWKM-KRWDZBQOSA-N 464.543 4.174 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)CC2)cc1 10996232 GUEYHLHRLPNKFQ-LJQANCHMSA-N 470.635 4.281 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)COc3ccc4oc5c(c4c3)CCCC5)CC2)c(F)c1 11006321 YQVICPXKCBUJDX-UHFFFAOYSA-N 450.510 4.381 0 40 JIAB CCOc1ccccc1C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 11325444 FJOJJMUHCKHZTD-UHFFFAOYSA-N 468.531 4.300 0 40 JIAB CCOc1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cc1S(=O)(=O)N(CC)CC 11547431 GQEOGIDUDSUIGX-UHFFFAOYSA-N 491.013 4.266 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1F 12490186 UWIDOGVFGLIPTK-JOCHJYFZSA-N 467.566 4.306 0 40 JIAB CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(Cc5ccccc5)CC4)[C@H]3C[C@]21O 12661934 RANIWTSWBUYXQL-GVOKBSPOSA-N 455.639 4.219 0 40 JIAB biogenic COc1ccc(CNC(=O)CCc2c(C)c3c(OC)cc4c(c3oc2=O)CCC(C)(C)O4)cc1 12902818 JTWCCVUYGCKMGS-UHFFFAOYSA-N 465.546 4.471 0 40 JIAB biogenic CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 13073480 FZLDNFADLXRLQF-UHFFFAOYSA-N 465.575 4.069 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccccc4)o3)CC2)cc1 13102824 FGMUSKKQEXROSX-UHFFFAOYSA-N 468.579 4.074 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc(Oc3ccccc3)cc2)c(=O)n(-c2ccccc2)n1C 13149444 RHBPIINQWUGDFM-LJQANCHMSA-N 471.513 4.461 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1cccc(F)c1 13151127 NWKBMFTVUPVSED-JOCHJYFZSA-N 498.580 4.396 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc3O2)cc1 13678766 SUSWOHGIDTYTBK-JOCHJYFZSA-N 472.950 4.334 0 40 JIAB COC(=O)[C@@H](CC(C)C)NC(=O)CCN1C(=O)c2ccccc2[C@H]1c1c(C)[nH]c2ccccc12 13955572 VHKROGDTWLFSNS-RDGATRHJSA-N 461.562 4.116 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 14066024 YGLKOPHOIGYKLC-SZPZYZBQSA-N 463.622 4.249 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CN2C(=O)N[C@@](Cc3ccccc3)(c3ccccc3)C2=O)c1 14245690 ORCRCVHTOMUVRA-SVEHJYQDSA-N 485.584 4.488 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 14822025 UCILHHQIQFWCHS-HXUWFJFHSA-N 457.917 4.366 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)cc2)cc1 15477179 UPRACXDDZBIFLL-XMMPIXPASA-N 497.617 4.436 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(CC(C)C)sc3n2)cc1 15771833 WTNCHXJHGLVVGN-UHFFFAOYSA-N 476.558 4.267 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)N3CCN(C(=O)c4cccs4)CC3)[C@@H]2c2cccs2)cc1 16694914 GSFIMRKJOXCIOX-AUSIDOKSSA-N 479.627 4.197 0 40 JIAB C[C@@H](CC[C@@H](C)[n+]1cccc(I)c1)[n+]1cccc(I)c1 17290109 ADUOUZZQEMLFQK-OKILXGFUSA-N 494.158 4.073 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)N(C)C)c1 18017012 OKORBHRBHPCKSQ-XMMPIXPASA-N 481.618 4.146 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18062174 BFYBFBJZRGSEEE-AFXVXQJMSA-N 473.891 4.241 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499612 YILSZGMDDUOHDU-XMMPIXPASA-N 477.657 4.008 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1 19856428 QRACGQLXOYXTCW-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(NC(C)=O)c1 19929443 XKQAPXUCHNSLKS-UHFFFAOYSA-N 474.384 4.417 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(CC)Cc3ccccc3)cc2c1 19973307 OGUFGEMSNCDCPP-HSZRJFAPSA-N 460.582 4.280 0 40 JIAB Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H]2CCCc3ccccc32)cc1 20010420 MUVHFEQIOFWIMJ-SANMLTNESA-N 462.615 4.422 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 20495639 PCRXBFXXXODRAZ-LBPRGKRZSA-N 464.893 4.011 0 40 JIAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2F)cc1 20733049 OTYTZWWBFJSKEZ-IBGZPJMESA-N 473.302 4.278 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)cc2)n1 20978726 LTRVNVYPVGENEK-UHFFFAOYSA-N 474.970 4.344 0 40 JIAB O=C(CC1(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)CCCC1)N1CCOCC1 22374031 COTPSEQAUHTRDW-UHFFFAOYSA-N 480.586 4.168 0 40 JIAB C[C@H](c1nc2scc(-c3ccccc3)c2c(=O)[nH]1)N1CCN(Cc2ccc3c(c2)CCO3)CC1 22785858 OMHIXOUITNWUIZ-GOSISDBHSA-N 472.614 4.465 0 40 JIAB C[C@H](NC(=O)CN1CCC(c2nc3ccccc3s2)CC1)[C@H](c1ccccc1)N1CCOCC1 23934887 DDEVCDRFHOKTFL-RXFWQSSRSA-N 478.662 4.054 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(Cc1nc3cc(OC)c(OC)cc3c(=O)[nH]1)CC2 23982599 QAFUTDWBVNRSAN-HHHXNRCGSA-N 487.556 4.105 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2 25398345 BGEITUDXWLKHIX-KRWDZBQOSA-N 497.642 4.236 0 40 JIAB O=C(C[C@@H](c1ccc(Br)cc1)c1cc(Br)ccc1O)N1CCOCC1 27578408 YOTRWLYMPKZKHG-INIZCTEOSA-N 469.173 4.298 0 40 JIAB Cc1c(Br)c(C(F)(F)F)nn1[C@H](C)C(=O)N1CCN(c2ccc(F)cc2)CC1 27936466 FKTVXBPJDPIICM-GFCCVEGCSA-N 463.273 4.022 0 40 JIAB COc1ccc(C(C)=O)cc1CC(=O)N1CCN([C@H](C)c2nc(-c3ccc(Cl)cc3)no2)CC1 31535639 XNKMWPHGBIZWOD-MRXNPFEDSA-N 482.968 4.049 0 40 JIAB CCCOc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1 31903914 PKCMFRYIAGYHIK-UHFFFAOYSA-N 467.429 4.366 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640533 QICLVKSYPZLPGE-RBUKOAKNSA-N 469.415 4.471 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2)c1 33757991 HZFRIBKDEOAJDH-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCCCCNC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 34736003 PVPYJVARDQIWPS-UHFFFAOYSA-N 469.003 4.167 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc(Cl)c1O 34910255 RSLIPJPCOOUOSU-UUASQNMZSA-N 454.838 4.007 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35099251 ZHCQVLVRZGUEJE-NNMXDRDESA-N 462.399 4.498 0 40 JIAB CC(C)Oc1ccc(-c2noc(-c3ccc4c(=O)n(Cc5ccccc5F)c(=O)[nH]c4c3)n2)cc1 38487721 ZEICFHUSFBFIJU-UHFFFAOYSA-N 472.476 4.381 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@@]12C(=O)Nc1ccccc12 39345483 NXEUHYNOOZVOSO-ZNXVIZGJSA-N 493.563 4.100 0 40 JIAB O=C1C[C@H](C(=O)Nc2cccc(Cl)c2)c2c(nc(Nc3cccc(C(F)(F)F)c3)[nH]c2=O)N1 40400259 WLGDPXFJYODDRF-AWEZNQCLSA-N 477.830 4.250 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)N[C@@H](CC(C)C)c2ccc(OC)cc2)S(C)(=O)=O)cc1 44839772 WUPAPYAWTQBZSU-MBSDFSHPSA-N 462.612 4.152 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N[C@H](C)c1ccccc1C 57318525 QEUITELISHKWHA-UXHICEINSA-N 455.599 4.307 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1 57327865 UGMCCFNTSQCIDX-UHFFFAOYSA-N 497.374 4.465 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3cccnc3)Cc3ccco3)cc2c1 57608812 LSPSMFGKDSDYFN-XMMPIXPASA-N 499.575 4.058 0 40 JIAB COc1ccccc1C[C@@H](C)N(Cc1ccccc1)C(=O)CCN1C(=O)COc2ccccc21 58156774 WUSCNJFYOYROCD-OAQYLSRUSA-N 458.558 4.471 0 40 JIAB O=C(CN1CCC[C@@H](c2nc(-c3cccc(F)c3)no2)C1)NCCc1ccc(OC(F)F)cc1 58161835 ABDIOUPCDOMLKI-GOSISDBHSA-N 474.483 4.015 0 40 JIAB COc1cc(C(=O)Nc2ccn(Cc3cn4ccccc4n3)n2)ccc1OCc1ccccc1 58172511 MUYRFVWFBKWICH-UHFFFAOYSA-N 453.502 4.419 0 40 JIAB O=C(CN1CCC(c2nc3cc(Cl)ccc3o2)CC1)Nc1cccc(C(=O)N2CCSCC2)c1 62587356 NBWIWXOXMKHSSJ-UHFFFAOYSA-N 499.036 4.488 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3Cl)Oc3cc(C)ccc32)cc1 64986365 SKVOOWCNEHPYRJ-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)Nc1ccc2c(c1)OCCO2 67207379 KNLQIBOHQBGWOJ-UHFFFAOYSA-N 481.306 4.378 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cc4ccccc4o3)cc2)C1 89920266 AGJPICVRJZUGCY-IRXDYDNUSA-N 455.532 4.139 0 40 JIAB COc1cccc(C(=O)NC2C[C@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1 100433654 GXFAQSFFENFHCG-RTBURBONSA-N 475.511 4.468 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]3(Cl)C2(OC)OC)cc1 103130449 TZOFGBODFLLKRK-GWIYSAMLSA-N 465.160 4.015 0 40 JIAB CC(C)n1[nH]cc/c1=N\C(=O)CSc1nnc(-c2ccccc2F)n1-c1ccc(F)cc1 104979799 YQEFDAFEZACEAE-LGUFXXKBSA-N 454.506 4.143 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCC(C)C)s3)CC2)cc1 222546104 YOXLQMRMNUZZRA-UHFFFAOYSA-N 486.710 4.048 0 40 JIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223020811 RLBQSPTYBYDPPB-UXHICEINSA-N 457.397 4.254 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(F)cc1 223073439 IEAVZPZJFABGOQ-HNNXBMFYSA-N 467.404 4.375 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccccc1F 223079240 NEKNWYRUJGVFHS-OAHLLOKOSA-N 467.404 4.375 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 223670577 FANTUCABYJVBHB-OAQYLSRUSA-N 454.567 4.079 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 224239582 BOHZDLFVLUGRGM-SFHVURJKSA-N 458.986 4.233 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 224282072 WPBVQSUFXOETDO-UHFFFAOYSA-N 454.567 4.462 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 224361193 QSBBSYKJMWZVGU-UHFFFAOYSA-N 493.069 4.375 0 40 JIAB CCc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1 225306580 IVIKFYFGJQLFSX-KRWDZBQOSA-N 493.467 4.431 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(Cl)cc1 225443104 NGPIXHZWFGERTN-AWEZNQCLSA-N 469.832 4.499 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl 225495897 KJJHTYLOSCTLDP-LBPRGKRZSA-N 458.183 4.462 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3nc(-c4ccc(C(C)(C)C)cc4)no3)C2)cc1 225528971 SZHKIFJOLNKPHK-HXUWFJFHSA-N 496.633 4.060 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccc(F)cc1 225584460 FXBAFODZLWFIPU-JWQCQUIFSA-N 486.576 4.408 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)CC(C)(C)c3ccccc3)s2)cc1 225612486 GTKWIFNSUAGSME-INIZCTEOSA-N 458.609 4.134 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1 225797882 ZBCYQJBOVNIPJN-IBGZPJMESA-N 498.601 4.175 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)cc1Cl 226074980 OZGGTWGBRGVQJM-UHFFFAOYSA-N 489.819 4.377 0 40 JIAB CCCCc1cc(C(=O)N2CCC3(CC2)C[C@@H](Cc2ccccc2)N(CC(C)C)C3=O)[nH]n1 257222722 DULDFXOYPADIQL-HSZRJFAPSA-N 450.627 4.474 0 40 JIAB Cc1nn(C)cc1CN1CCC(COc2ccccc2)(CC(=O)N(C)Cc2ccccc2)CC1 257246880 IWGKELGADDOKLX-UHFFFAOYSA-N 460.622 4.438 0 40 JIAB Cn1cc(-c2cc(C(=O)N3CCC[C@@H]3c3cncc(Cc4cccc(Cl)c4)n3)ccn2)cn1 257289506 PYYKBZUJHHXTQV-XMMPIXPASA-N 458.953 4.494 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@@H]1Oc1ccc(F)cc1 257325336 WSNYRNJRUKMYLV-UKILVPOCSA-N 455.505 4.426 0 40 JIAB O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)CC1 257334485 YGDUGWMVPJJHGT-HHHXNRCGSA-N 486.616 4.244 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260759344 ARJFRXBLMBWYEZ-OXJNMPFZSA-N 453.004 4.387 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCc1ccccc1)c1ccc(Cl)cc1 408532323 UEXFRRHLVPNMGS-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB C[C@@H](CCc1ccccc1)NS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 408591342 LDAQOUGBWNJINL-VQTJNVASSA-N 458.624 4.202 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3Br)cc2)c1 408594439 RWLCKYVNEYIIFI-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB COc1ccccc1N(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(=O)(=O)c1ccc(C)cc1 408615829 SRXNLKSIKKVSPR-UHFFFAOYSA-N 468.619 4.284 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]2C1 408648848 KJFMOLLRQLVYKU-LSBZLQRGSA-N 456.901 4.140 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1C 408649785 LNFGZAFQTDFCDB-OALUTQOASA-N 450.922 4.148 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(C)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408658654 VDSHCCRLMVMYEG-NHCUHLMSSA-N 450.922 4.230 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)CC1=O 408658709 KCCRKQVGTSQVOP-UXPWSPDFSA-N 478.932 4.063 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 408659040 VKYKXBZLECWRGO-OAQYLSRUSA-N 487.508 4.084 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408664038 IUFWRTVERZWUGJ-UHFFFAOYSA-N 474.941 4.444 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)cc1C 408667127 QDBSGSZDQVLPOB-MVPFYTHOSA-N 474.557 4.188 0 40 JIAB CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 408701802 FZSPWCYUWBXJKQ-UHFFFAOYSA-N 493.994 4.155 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC(c1ccccc1)c1ccccc1 408701811 GDMRHBFSBNQMFN-UHFFFAOYSA-N 464.587 4.389 0 40 JIAB O=C1N/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1Cc1ccc(F)cc1 409013342 UPDSKQAUVBZDSC-VGOFMYFVSA-N 470.092 4.149 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1 409167871 OWHIEDVPXZMXNP-LICLKQGHSA-N 489.322 4.038 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1ccc(Br)cc1 409189708 NHLNZHCHBVGQMN-VIZOYTHASA-N 496.155 4.322 0 40 JIAB C[C@H](C(=O)Oc1cccc2cccnc12)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409205754 JVPCEAQUCKNQQJ-RASUFEHSSA-N 474.516 4.421 0 40 JIAB COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCC(=O)Nc1ccccc1 409391470 IEBODYHWACDWHO-OYKKKHCWSA-N 485.565 4.100 0 40 JIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3nc(-c4ccc5c(c4)CCC(=O)N5)cs3)c12 507767669 FQTGAPRVPKHXMD-UHFFFAOYSA-N 458.547 4.415 0 40 JIAB Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)c4cccc5ccccc45)C3)CC2)cc1F 515440726 LSVBZIBUVVWWEG-HSZRJFAPSA-N 487.575 4.124 0 40 JIAB COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4ccc5c(c4)OCO5)cc1)N(C)CC3)OCO2 524730128 WTORHKOFCATUPW-FQEVSTJZSA-N 474.513 4.177 0 40 JIAB biogenic Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CN(C(=O)CC3CC3)CCO2)ccc1Cl 585285506 LABFWGIJYHAOII-HHHXNRCGSA-N 485.024 4.474 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)ccc(C)c3[nH]c2=O)cc1 914678 MHCPFNWLCKAXLT-UHFFFAOYSA-N 464.543 4.332 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)S(=O)(=O)c3ccccc3F)cc2c1 918056 FROWABPOAKXUDC-UHFFFAOYSA-N 452.507 4.067 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 1020442 ZFCDTXMNGXRXSZ-GOSISDBHSA-N 462.483 4.190 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1F 1339286 OBXAHLJQZGOURF-RUZDIDTESA-N 487.491 4.156 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)cc1 2286836 KKRZQKYWWUXGDP-UHFFFAOYSA-N 451.530 4.445 0 40 JIAB Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)sc32)s1 2475049 VXXKJVQVKYPFKD-UHFFFAOYSA-N 458.590 4.251 0 40 JIAB CC(C)CNC(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 3358356 IVVUBIPNZWCHSP-OUKQBFOZSA-N 486.528 4.324 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1OC 3404872 XJGQKZHAVRFOMR-ZZXKWVIFSA-N 465.833 4.275 0 40 JIAB COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 3484647 VBPSZUQOIYFPMX-UHFFFAOYSA-N 460.943 4.095 0 40 JIAB COc1ccc(-c2cc(C(=O)OCc3cc(=O)n4ccsc4n3)c3ccccc3n2)cc1OC 3542744 QFHHLNSSHUGJCB-UHFFFAOYSA-N 473.510 4.345 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O 6193182 FBOIVFWCMHWHMY-UHFFFAOYSA-N 484.641 4.284 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3sc(-c4ccccc4)nc3C)cc2)n1 8717933 NFEFJRUBDLAVLW-UHFFFAOYSA-N 465.560 4.270 0 40 JIAB COC(=O)c1sc(NC(=S)NC(=O)c2cc3ccccc3c(Br)c2OC)nc1C 8833210 DJVAYJBUUITGIU-UHFFFAOYSA-N 494.392 4.289 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)NCc3c(F)cccc3F)cs2)c1 8851188 QQAUKDYSZFCKPT-UHFFFAOYSA-N 463.531 4.020 0 40 JIAB COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4C)cc12 8871876 USIKSSDMEIELRO-UHFFFAOYSA-N 494.525 4.088 0 40 JIAB O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8897831 SKLXNMOJWJEILO-LFYBBSHMSA-N 495.004 4.422 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 8994850 ONVBPNSXBAGFBQ-DEOSSOPVSA-N 468.573 4.367 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)c1 9009812 IWBONUTVIVQQGS-QGZVFWFLSA-N 463.969 4.003 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3nc4ccccc4o3)o2)c1)N1CCCCC1 9056154 WQELSZUTVSVTEE-UHFFFAOYSA-N 456.549 4.345 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3NC(=O)c3ccc(N(C)C)cc3)o2)cc1 9062268 BGYHPAHNCJCHKT-UHFFFAOYSA-N 457.490 4.316 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nc2ccc(Cl)cc2[nH]1 9128302 DCHZHFLOMZAZPR-UHFFFAOYSA-N 456.877 4.424 0 40 JIAB COc1ccccc1-n1cnnc1SCC(=O)N[C@H](c1ccc(F)cc1)c1cccs1 9207017 BOGPCVCHGPPZQH-OAQYLSRUSA-N 454.552 4.474 0 40 JIAB CC(=O)c1ccc(N2CCN(Cc3nc4sc(-c5ccccc5)cc4c(=O)[nH]3)CC2)c(F)c1 9207186 HPPAEOIVKZTONE-UHFFFAOYSA-N 462.550 4.316 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc(-c2cc(Cl)ccc2O)[nH]n1 9243442 NUQXTEYYJZQXGV-UHFFFAOYSA-N 474.970 4.253 0 40 JIAB CCCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)s1 9265238 LRRIRFUDBDJTJR-UHFFFAOYSA-N 450.593 4.393 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccccc2)c1 9295245 YXRGFODEQFKLJC-XZOQPEGZSA-N 473.558 4.264 0 40 JIAB CSCC[C@H](c1nc2c3c(C)c(C)n(CC(C)C)c3ncn2n1)N1C(=O)c2ccccc2C1=O 9419911 GOFKWLSMSMURKN-LJQANCHMSA-N 476.606 4.442 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1Cc1ccco1 9544474 CBTICJHYGKRWDY-UHFFFAOYSA-N 489.601 4.036 0 40 JIAB O=C(Nc1nc(-c2cccnc2)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9588905 LUJFKCDEWYXJLD-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)n2)c(OC)c1 9619042 XAPVZDROKMWYOO-UHFFFAOYSA-N 453.549 4.343 0 40 JIAB COc1cc(-c2nnc(COC(=O)Cc3ccc(Cl)c(Cl)c3)o2)cc(OC)c1OC 9666468 URIZGDATPTYPSA-UHFFFAOYSA-N 453.278 4.355 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9677009 MQMSWBCGICFYME-AWEZNQCLSA-N 471.804 4.450 0 40 JIAB O=C(Nc1cc(Cl)ccc1F)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9734833 ULOWGZHDTWWDPQ-GFCCVEGCSA-N 475.767 4.281 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(Cc2cccs2)n1-c1ccccc1)c1ccccc1 9780900 IQFNPZFNNFJBEK-HXUWFJFHSA-N 463.588 4.209 0 40 JIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(=O)NCc1ccccc1 9783202 CZKCCCJIUPUSDR-UHFFFAOYSA-N 477.615 4.128 0 40 JIAB CCN(CC)C(=O)[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1ccccc1 9790873 CJKXRWHTQFAUGW-QGZVFWFLSA-N 451.474 4.263 0 40 JIAB COc1ccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(OC)c(OC)cc32)cc1 9859019 YRWJVTFGXNQJOE-UHFFFAOYSA-N 479.554 4.217 0 40 JIAB COc1ccccc1Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)s1 9868010 PQGVKDYFAANPCD-UHFFFAOYSA-N 473.971 4.255 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 10127328 MUIGLMYOIIZIIF-SFHVURJKSA-N 487.419 4.345 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N(C(=O)N1CCCCC1)c1ccccc1 10254487 ZLZZYXZEEBVBDI-UHFFFAOYSA-N 455.580 4.114 0 40 JIAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)cc(=O)c2c1 11914302 XLVVDBUHHDKNJC-HNNXBMFYSA-N 466.559 4.067 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c32)cc1 12391199 CZADUVMRSXEIMH-QHCPKHFHSA-N 499.615 4.417 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2cccc(Cl)c2)C2=NCCCN12)Nc1ccc(F)cc1 12408452 QUKDXVSKMPWZMQ-UHFFFAOYSA-N 468.945 4.490 0 40 JIAB CCOC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)CCc1ccccc1)C(F)(F)F 12412384 XCBFHZYUQGDLIZ-HSZRJFAPSA-N 466.500 4.049 0 40 JIAB CCn1c2ccccc2c2cc(CN(C)C(=O)/C=C/c3ccc(OCC(N)=O)c(OC)c3)ccc21 12515755 JTINMKDODGYNCG-SDNWHVSQSA-N 471.557 4.359 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1 12648119 GZEJWFKXGMSUSP-QFIPXVFZSA-N 459.571 4.327 0 40 JIAB O=C(CN1CCc2sccc2[C@H]1c1cccs1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12679123 HPPHHEZXYPDZKS-QHCPKHFHSA-N 487.672 4.180 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2)c1 12714264 WRTRSSYYIRKHKS-AREMUKBSSA-N 485.588 4.438 0 40 JIAB O=C(CN(c1nccs1)S(=O)(=O)c1ccccc1)N[C@H](c1ccccc1)c1cccs1 12764158 OFJJYJFQJPABAJ-OAQYLSRUSA-N 469.613 4.306 0 40 JIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1 12770122 GPVYTBIJHRJFFR-UHFFFAOYSA-N 459.568 4.223 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)N1CCN(c2ccccn2)CC1 12788039 DRFHHOFAQRQHPK-CCEZHUSRSA-N 465.557 4.305 0 40 JIAB COCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)nnc1-c1ccccc1 12858789 GLYIVTNQMSJHFT-UHFFFAOYSA-N 486.619 4.049 0 40 JIAB C[C@@H](NC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 12867415 FLDTZFHULLIJEZ-GFCCVEGCSA-N 471.863 4.471 0 40 JIAB CC(C)[C@@H](C(=O)N[C@H]1CCCc2ccccc21)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 12880131 ZZQJLJZXUKJYMV-AQGBOPFGSA-N 484.600 4.422 0 40 JIAB biogenic O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 13017759 ZRBHMOCXIOQQMH-AWEZNQCLSA-N 455.483 4.107 0 40 JIAB CC1CCN(C(=O)[C@@H](C)Sc2nc3cc(C(=O)O)ccc3c(=O)n2CCc2ccccc2)CC1 13045215 HAUZOMABRSMSCD-GOSISDBHSA-N 479.602 4.077 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCCc1cccc(C)c1)S(=O)(=O)c1ccccc1 13670063 LBIBBPWJLPDDOR-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 17050707 SCNYJSWVEMLSKD-UHFFFAOYSA-N 450.560 4.326 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)o1 19354928 STOKWTJURAERPF-UHFFFAOYSA-N 472.636 4.353 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)c1 19860506 SGNZBQUURWALBH-GOSISDBHSA-N 450.988 4.308 0 40 JIAB O=C(Nc1ccccc1C(=O)NC[C@H]1CCCO1)c1ccc(CN2CCc3ccccc32)cc1 20461870 ZFPFQGOGKJQICM-HSZRJFAPSA-N 455.558 4.410 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@H](C)c1ccc(SC)cc1 22249124 CHSOYENXGFDCSE-OAHLLOKOSA-N 471.044 4.349 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)N2CCC[C@@H]2c2ccccc2)c1 22328625 ODRPXHNSYVBNHT-HXUWFJFHSA-N 465.413 4.457 0 40 JIAB Cc1ccc(CN(c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)S(C)(=O)=O)cc1 22605940 RMGPBUYHUYMUMA-IBGZPJMESA-N 470.566 4.357 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 22666475 SKQPWRMFBVOPDO-UHFFFAOYSA-N 486.615 4.200 0 40 JIAB CCc1nc2sc([C@H](c3cccc(F)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854706 WEANACRNASVGKA-NRFANRHFSA-N 451.571 4.105 0 40 JIAB Cc1ccc2[nH]c3c(=O)n(CC(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cnc3c2c1 23125586 ASRXNGJHGFDAIN-UHFFFAOYSA-N 491.595 4.120 0 40 JIAB O=C1C[C@@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1 23358759 OUVWDLZHNVNUNW-RBUXCVQISA-N 479.624 4.277 0 40 JIAB CN1C(=O)N(CC(=O)Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)C12CCCCC2 24592387 OTTIPGFIBSRQHD-UHFFFAOYSA-N 452.351 4.227 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1 24673613 NKZGGDSBPVAAJE-UHFFFAOYSA-N 461.385 4.393 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)cc1 26119781 UZQUHEOUNAOXDL-UHFFFAOYSA-N 462.593 4.012 0 40 JIAB COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1OC 28231819 RXDFEGRVIFGPLB-QHCPKHFHSA-N 479.598 4.052 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(Br)cc1)N(CCCN(C)C)C3=O 32593439 GJGVFQNIRDFFJE-FQEVSTJZSA-N 455.352 4.361 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 32674263 YERIRAUXTMHVKT-UHFFFAOYSA-N 496.361 4.421 0 40 JIAB CC1CCN(Cc2nc3sc4c(c3c(=O)n2CC(=O)Nc2cc(F)cc(F)c2)CCC4)CC1 32858387 SXPFRLHFGDPKKM-UHFFFAOYSA-N 472.561 4.096 0 40 JIAB Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 33014350 JTQVXDLWKJXKAR-GOSISDBHSA-N 477.590 4.479 0 40 JIAB COc1cccc(CSc2nnc3n(CC(C)C)c(=O)c4ccc(C(=O)NC(C)C)cc4n23)c1 33256694 MIBXXESKSCKSIW-UHFFFAOYSA-N 479.606 4.139 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1OC 33862287 RECAEYFMKLBQKH-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB O=C(COC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1)Nc1ccc(F)cc1Cl 40150456 XYTAXLLDCOLHGK-UHFFFAOYSA-N 476.913 4.217 0 40 JIAB CCc1cc(O)nc(-n2nc(-c3ccccc3)cc2NC(=O)Nc2cc(OC)cc(OC)c2)n1 44389331 STMOKAOCWXGCNL-UHFFFAOYSA-N 460.494 4.259 0 40 JIAB O=C(NCc1cccnc1)[C@H]1CCCN(c2ccc(Sc3ccc(Br)cc3)nn2)C1 48990792 XIXCZDONBFSZJF-KRWDZBQOSA-N 484.423 4.318 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4cccc(Br)c4)nc23)c(C)c1 49009053 WBTOIQYMXVJPNS-UHFFFAOYSA-N 484.379 4.060 0 40 JIAB CCc1cc(=O)n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c(-c2cccc(Cl)c2)n1 57527694 WZYLNYNLVPRONB-UHFFFAOYSA-N 462.333 4.435 0 40 JIAB CCOc1c(Br)cc(C(=O)NC[C@@H](O)c2ccccc2C(F)(F)F)cc1OC 60127683 ZJNMFLMQIQAQSI-OAHLLOKOSA-N 462.262 4.339 0 40 JIAB CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccc(OCc2ccccc2)cn1 65734762 LGGXYHHMXZGCQF-JOCHJYFZSA-N 463.559 4.070 0 40 JIAB in-vitro Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)c1C 67218328 JGUOUAZWFVWQDP-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB CCc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc3c(c2)OCO3)c1 67291110 AERRIVPWFQWXTC-UHFFFAOYSA-N 473.554 4.467 0 40 JIAB O=C(c1cnc2ccc(F)cc2c1N1CCN(c2ccccc2F)CC1)N1CCSCC1 72328420 WGAXLUVBLGLXKV-UHFFFAOYSA-N 454.546 4.029 0 40 JIAB CCOc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2ccc(Br)cc2)cc1 102820803 RTWFOGXUINYELC-IBGZPJMESA-N 483.322 4.280 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)cc1 222482986 RDAYXBZNUXPTCP-DEOSSOPVSA-N 450.966 4.277 0 40 JIAB CN(C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)c1ccccc1 222822645 RIFJZQBKRCRQHO-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223069939 WJGNRIJGBXVLQY-RUZDIDTESA-N 464.993 4.021 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccc(F)cc2)cc1 223593999 DHBOTZQNCJQVMA-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB OCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 223595478 PYXWRTMWKSPZHJ-OALUTQOASA-N 462.344 4.208 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780410 SBPMXHIHDLRZTD-HXUWFJFHSA-N 468.575 4.137 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 223915376 FXHVGHYBYSJUPV-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 224028812 QHXVTESPLYBGBK-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB O=C(NCCc1ccc(F)cc1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224206686 RBQNBUYVUHLXAR-QGZVFWFLSA-N 473.397 4.033 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225177616 WGOLAMNQASBSSJ-ORAYPTAESA-N 489.421 4.433 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 225381162 YVLNWAIASAWZQL-JOCHJYFZSA-N 491.426 4.479 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1nnc(-c2ccccc2)s1)c1ccc(OCc2ccccc2)cc1 225800971 NBZYHBNFSLMWEW-UHFFFAOYSA-N 494.598 4.189 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccccc2)cc1C 226046052 WILBBRAHSDYFRF-FQEVSTJZSA-N 464.587 4.172 0 40 JIAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@H]4C)c2)n1 226094346 YTEOREMRNTVZIK-CYBMUJFWSA-N 491.345 4.192 0 40 JIAB O=C1c2cccc3cccc(c23)C(=O)N1CCN1CCN(Cc2csc(-c3ccccc3)n2)CC1 245060697 PWSOUPMTWRMMPA-UHFFFAOYSA-N 482.609 4.377 0 40 JIAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)C2(c3ccccc3F)CCOCC2)N1Cc1ccccc1 257217916 DBCPFQTUJCBLIJ-RPBOFIJWSA-N 464.581 4.446 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)c4ccccc4OCC(=O)O)CC[C@@H]3O[C@H]21 257241421 HXZNSTYCWVTFEW-OEZVOZRXSA-N 465.546 4.238 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(OC)c(Cl)cc3OC)CC2)cc1C 408597766 YAGKTYPZOFCYSY-UHFFFAOYSA-N 497.013 4.104 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408602824 JDRZLFJLVGKRNF-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB COC(=O)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)cc(C(=O)OC)c1 408624088 UHOYLWOOVIFLHY-UHFFFAOYSA-N 456.454 4.001 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)Cc1ccc(Cl)c(Cl)c1 408624406 UFQADDLRSYMTLC-UHFFFAOYSA-N 484.174 4.295 0 40 JIAB COC(=O)c1cc(NC(=O)C(=O)c2c(-c3ccc(OC)cc3)cc3ccccn23)cc(C(=O)OC)c1 408675638 KBLUUPDCKGCFIT-UHFFFAOYSA-N 486.480 4.010 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3Cl)c(=O)n2[C@@H]1c1ccc(F)cc1 408813744 REEGWCPAUIEGEJ-ZZODWALSSA-N 491.371 4.244 0 40 JIAB CCc1cccc(C)c1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 409080883 OBBYBEFMFOTXFM-UHFFFAOYSA-N 466.603 4.438 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 409147532 MOUPMMKPOIFWIQ-QGZVFWFLSA-N 467.547 4.231 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)c(Cl)c2)Cc2ccccc2)cc1 409184325 WDNAKIOSNUNOGB-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 409367362 URJBKLIYXUENRN-UHFFFAOYSA-N 458.624 4.260 0 40 JIAB COc1ccc(F)cc1CN1CCCC[C@H]2CN(CC[C@H]2OC)C(=O)c2cccc(c2)OCC1 2037980707 FTNDPEWSNUWQAV-HFZDXXHNSA-N 470.585 4.376 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 630759 ZKZHZRLFBRXFPN-UHFFFAOYSA-N 491.657 4.425 0 40 JIAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2cc1OC(=O)N1CCOCC1 703825 SNSQZDUIHIQUFT-UHFFFAOYSA-N 465.502 4.405 0 40 JIAB biogenic COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@@H]2CCCO2)cc1OC 876702 ZKSXRYCLGVZJEE-LTHSRMNQSA-N 487.350 4.354 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 895581 KYBWDXNRCGCZGT-IBGZPJMESA-N 471.554 4.062 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)[C@H]2COc3ccccc3O2)cc1 1351753 ZCFYPPVWVNLHNO-FTJBHMTQSA-N 486.524 4.407 0 40 JIAB O=C(O)c1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 2414701 BVFVVVNTKBLUQV-QKSFETHESA-N 464.546 4.017 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 2641206 QVHCMULGASRZGP-GOSISDBHSA-N 469.497 4.495 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(F)cc1 2691409 BFSYNHQQXGSYBZ-UHFFFAOYSA-N 482.508 4.314 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cc(I)ccc3Cl)cc2)CC1 4120594 LDCKJQIAERUYEL-UHFFFAOYSA-N 497.764 4.256 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC(C)CC2)cc1 6300842 BCYUVSMMGAJLIE-VWLOTQADSA-N 472.593 4.010 0 40 JIAB CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2cccs2)n1CC 8453248 RJVAXUKVUKEEOJ-UHFFFAOYSA-N 482.591 4.120 0 40 JIAB CCCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)Nc2nnnn21 8717608 JXAFOVHKHLMCMV-HXUWFJFHSA-N 483.370 4.460 0 40 JIAB O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(C(=O)Oc3ccc(Br)cc3)cc1)C2=O 8722582 QHMVPOZQNXADOX-UHFFFAOYSA-N 466.243 4.167 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc1 8810101 LERKFKCKYIQGMB-UHFFFAOYSA-N 462.886 4.319 0 40 JIAB COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)c(OC)cc1NC(=O)c1ccccc1 8816466 NGNFAXDXZYBYEB-KRWDZBQOSA-N 477.492 4.087 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1 8924063 JXQXDIZADDGFMT-SFHVURJKSA-N 463.461 4.406 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)NCc4ccc5c(c4)OCO5)o3)cc2C1 8966074 TTXITYDRWIVJLB-QWHCGFSZSA-N 457.577 4.449 0 40 JIAB O=C(COc1ccccc1Cc1ccccc1)Nc1nc2cc(S(=O)(=O)N3CCCC3)ccc2o1 9126018 DZRWLVBUXYWYTN-UHFFFAOYSA-N 491.569 4.221 0 40 JIAB CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O 9155431 SUOZGFYWSVOMFT-JOCHJYFZSA-N 490.947 4.203 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nnc1-c1cccnc1 9220310 WYBAZSQTUSZLIG-UHFFFAOYSA-N 472.574 4.177 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)cc2F)cc1 9237301 ZOWYVURFHNABOI-DLBZAZTESA-N 462.348 4.194 0 40 JIAB COc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 9261438 UCZMVFFBAVHWPZ-UHFFFAOYSA-N 450.923 4.234 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C(N)=O)C[C@@H](C)CC3)cc1 9354796 GTGQDHHHPAMQBT-HNNXBMFYSA-N 483.615 4.333 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(NC(=O)c3cc(Cl)ccc3Cl)s2)s1 9369138 PZFNXFMKKJPJOB-UHFFFAOYSA-N 475.408 4.242 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)Cc3cccs3)scc12 9381452 RZMKXTFSQNSAML-UHFFFAOYSA-N 453.545 4.175 0 40 JIAB O=C(CNC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O)Nc1ccccc1Br 9481433 OHQLCMPZHXDNRA-NRFANRHFSA-N 479.330 4.272 0 40 JIAB CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9544618 VQLOFCPKHOCATR-GOSISDBHSA-N 494.658 4.107 0 40 JIAB O=C(CSc1ncnc2scc(-c3ccccc3)c12)OCc1cc(=O)n2ccsc2n1 9633923 KEGRYFVPRBVYBQ-UHFFFAOYSA-N 466.569 4.263 0 40 JIAB CCCN(C(=O)c1ccc(Oc2ccccc2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9638909 IYPVTARLFKMBOG-UHFFFAOYSA-N 470.529 4.016 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 9720610 GHILHDGSQHVPBK-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)NCCC1=CCCCC1 9819981 FYAINQOHWGTNBH-UHFFFAOYSA-N 496.947 4.313 0 40 JIAB COc1ccc(CNc2nc(NCc3ccc(OC)cc3)n(C(=O)Cc3ccccc3)n2)cc1 9847032 QTHIZQQYCKFGTA-UHFFFAOYSA-N 457.534 4.402 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccccc1C 9857173 PQGKQUIFAVZWRE-UHFFFAOYSA-N 490.581 4.489 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1c[nH]c(C(=O)N2CCCC2)c1 9883057 QKYWBLZCKOUCEH-UHFFFAOYSA-N 460.563 4.300 0 40 JIAB Cc1cc(N2CCN(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)nc(C(C)C)n1 9911436 UEBXYYWTUYEWIY-FQEVSTJZSA-N 478.666 4.046 0 40 JIAB Cc1ccc(NC(=O)[C@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1Cl 9912869 UKSUYUSASHLXCA-FOIQADDNSA-N 492.022 4.481 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)c1C 9957863 ILSQWVVMLUYZRG-UHFFFAOYSA-N 489.601 4.383 0 40 JIAB CCN(C(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1CC(C)C)c1ccc(F)cc1 10438035 CKASOJUHDGIBOK-UHFFFAOYSA-N 471.554 4.123 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c(OC)c1 10441024 JZHAQPHCRLMRPV-UHFFFAOYSA-N 483.496 4.412 0 40 JIAB CCn1c(NC(=O)[C@H](CCSC)NC(=O)c2ccccc2Br)nc2ccccc21 10651031 CSODAHCYVYHZBL-KRWDZBQOSA-N 475.412 4.309 0 40 JIAB Cc1cccc(-n2c(-c3ccccc3)nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c2=S)c1 12594540 SCPLHJMBSGWRTB-QFIPXVFZSA-N 470.664 4.481 0 40 JIAB COc1ccc(CN(C(=O)c2cccc(S(=O)(=O)N(C)C3CCCCC3)c2)C2CC2)cc1 12599076 XRFQRNLLDSSHSQ-UHFFFAOYSA-N 456.608 4.453 0 40 JIAB C[C@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12772625 SJQQAHXCFUERPM-LBPRGKRZSA-N 484.525 4.018 0 40 JIAB Cc1ccc(OCc2nc(C(=O)Nc3cc(S(=O)(=O)N(C)C)cc(C)c3C)cs2)cc1 12777146 HZKIJEZZRODSBR-UHFFFAOYSA-N 459.593 4.150 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc4c(c3)OCO4)c2)c1 13069003 JZRMNJBLXMZQDX-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 13424242 HTNPHFKEWUKVJC-UHFFFAOYSA-N 477.611 4.271 0 40 JIAB Fc1ccc(N2CCN([C@H](c3ccc(Cl)cc3)c3nnnn3Cc3ccco3)CC2)cc1 13505058 PCOVLMXUQNFQMI-JOCHJYFZSA-N 452.921 4.019 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 13568130 CQSIYALMYJSVGB-CYBMUJFWSA-N 460.943 4.378 0 40 JIAB CCOc1cc2c(cc1/C=C/C(=O)NCc1nnc3c(C(F)(F)F)cc(Cl)cn13)O[C@H](C)C2 13607893 ASODTOWECBQQLX-ZYOFXKKJSA-N 480.874 4.453 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccc(C)cc2)c2ccc(C)cc2)cc1OC 13670618 WXPIUCAVVFRGLD-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB COc1cc(/C=C2\S[C@@]3(NC2=O)Oc2ccccc2[C@@H]2CC(c4ccccc4)=NN23)ccc1O 14904545 PRIRKPBUWKNSQZ-MRWMIMBJSA-N 471.538 4.460 0 40 JIAB CCOc1ccccc1CN1CCN(c2cccc3c2C(=O)N(Cc2ccc(OC)cc2)C3=O)CC1 14987775 GSYWETXEGGVQOA-UHFFFAOYSA-N 485.584 4.212 0 40 JIAB COc1ccc(N(CCC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)c(C)c2)cc1 15421821 QQELHAHYVIYBPD-UHFFFAOYSA-N 495.601 4.495 0 40 JIAB CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)cc1 15978621 WDHMCEHEOJNWAS-CEXWTWQISA-N 472.607 4.100 0 40 JIAB O=C(c1ccccn1)[C@@H]1[C@@H](C(=O)c2ccncc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 16022111 QLNLWWXZRGENRV-FJUJMQFGSA-N 498.542 4.458 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1Br 16226720 HMIHXRDULVUDOE-UHFFFAOYSA-N 491.148 4.189 0 40 JIAB Cc1cc(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)cc(S(N)(=O)=O)c1C 16297884 MPXMZPZYIPENCQ-UHFFFAOYSA-N 460.502 4.395 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc(C)c1Cl 16753465 UDMNSWBLVKYXIV-AEFFLSMTSA-N 453.963 4.079 0 40 JIAB Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)cc1 16845580 IPKGFKFFGJGTBS-UHFFFAOYSA-N 469.632 4.437 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1C(=O)O[C@H](C)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16859782 QWCUAEWOHUMGIO-OAHLLOKOSA-N 486.450 4.039 0 40 JIAB COc1cc(CNC(=O)CSc2nc(NC3CC3)c3ccccc3n2)ccc1OC(F)F 17736419 TUGUAJCVYJTRQI-UHFFFAOYSA-N 460.506 4.223 0 40 JIAB NNc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2cnn(-c3ccccc3)c2n1 19799267 JABHXUZFUNODOX-UHFFFAOYSA-N 476.588 4.013 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1OC 19820688 ARYWPBOUMWBIEI-JWQCQUIFSA-N 469.541 4.403 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 20488541 IQZPILQKUMLAED-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)Nc3nc4ccccc4n32)cc1OCC 20672269 YYJPBAMAQHKBRP-QHCPKHFHSA-N 451.523 4.312 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2ccc(O)c(OC)c2)n2c1nc1ccccc12 20676000 CAUZZHNQEUNBQP-VXKWHMMOSA-N 451.523 4.056 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cn3c(=O)cnc4ccccc43)sc2c1 21353385 IFUUDYQDFJZSHG-UHFFFAOYSA-N 456.527 4.248 0 40 JIAB COc1ccc(NC(=O)CCc2nnc(-c3ccccc3)o2)cc1NS(=O)(=O)c1ccc(F)cc1 22131682 DWUOUSVOEUKRFL-UHFFFAOYSA-N 496.520 4.256 0 40 JIAB COc1ccc(N(CC(=O)N(C)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1Cl 22429631 HXPZVUIFBAXFDO-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 24809879 UIERGUWFUHOFTJ-UHFFFAOYSA-N 471.266 4.332 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2cccc(C)c2)cc1C(=O)N1CCCC1 26114887 YTOHVENMLOCWIW-UHFFFAOYSA-N 464.678 4.165 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 27095309 TVTKFPJOCXNHSJ-FQKMCRJQSA-N 498.579 4.475 0 40 JIAB COC(=O)c1cc(NC(=O)Cn2c([C@H](C)Oc3ccccc3)nc3ccccc32)cc(C(=O)OC)c1 32957904 CPWJWMYNFGNFFM-KRWDZBQOSA-N 487.512 4.388 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5ccccc5Cl)n4ccn3n2)cc1 38487019 OQYOJADEWXHDHE-UHFFFAOYSA-N 464.938 4.437 0 40 JIAB Cc1ccc(C)c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1 39501239 DSKYRJUHOLIFGC-XMMPIXPASA-N 460.530 4.323 0 40 JIAB CCN(CC)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1c(C)nc2ccccc21 40049361 HKPDPICSJQQCKS-UHFFFAOYSA-N 483.638 4.004 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)N(C)C)cc1 40323039 STNJFJMKUKFNFC-IBGZPJMESA-N 491.407 4.216 0 40 JIAB O=C1C[C@H](C(=O)Nc2cccc3ccccc23)c2c(nc(Nc3ccc(Cl)cc3)[nH]c2=O)N1 40399174 QUJDJJDGGJVQHD-KRWDZBQOSA-N 459.893 4.385 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Br)cc12 43732557 JDQUUBOBQDSXGV-JLGINSKQSA-N 480.337 4.359 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(-n4ccnc4C)cc3)cc2)S(C)(=O)=O)cc1 44902785 LUVPGZJDNZBVAG-UHFFFAOYSA-N 488.613 4.385 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(OC(F)(F)F)cc3)nnc12 45895920 UUFKEEDWBQYOLR-UHFFFAOYSA-N 479.484 4.376 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(C)cc4)no3)c2N)cc1 46914368 APMHVFDXMXWAHH-UHFFFAOYSA-N 464.551 4.250 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccccc3O)c2=O)=N1 58872131 YMDVKGIYKJRLLL-ZMIGGIFCSA-N 490.625 4.408 0 40 JIAB COc1cc(C(=O)NC2CCN(c3nc4ccccc4s3)CC2)cc(OC)c1Br 62621102 ZRINBACNPKXXNP-UHFFFAOYSA-N 476.396 4.475 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(C(=O)N(C)c3ccccc3)cc1)CC(O)=N2 72405791 FUWCXUCFUJOIHV-LJQANCHMSA-N 478.516 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N(c2cncc(Br)c2)S(=O)(=O)c2ccc(C)cc2)cc1 91352073 BGMBOTNRLWKEHC-UHFFFAOYSA-N 481.393 4.045 0 40 JIAB O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1 96115910 LRMIYTBJTRTORH-MRXNPFEDSA-N 451.434 4.448 0 40 JIAB biogenic COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4ccccc4c3)C2=O)cc1OC 96585617 IFEPNYSSJGSNSH-HYARGMPZSA-N 462.527 4.323 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 107448005 ORGBAUQHXZNLCZ-QTYGODOSSA-N 454.592 4.450 0 40 JIAB Cc1ccccc1CN(C(=O)CN1C(=O)c2cccc3cccc1c23)[C@H](C)C(=O)NC(C)(C)C 222692617 COUPOAVMLNRMIH-LJQANCHMSA-N 457.574 4.440 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 222859326 PNIAQBOMQSFCKY-KRWDZBQOSA-N 458.986 4.376 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 223352664 LQWRLZLIJUBDTJ-UHFFFAOYSA-N 477.077 4.433 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccc3ccccc3c2)S(=O)(=O)c2ccccc2)cc1 223585572 UTBSNGLIPLZONY-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc(C)cc(C)c1)S(C)(=O)=O 223724904 NVAVHVNXGIQWHQ-QFIPXVFZSA-N 460.640 4.341 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2Cc2ccccn2)N1c1ccc(N2CCOCC2)cc1 223947850 SMFDMTJMFSZKEF-SVBPBHIXSA-N 496.640 4.340 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccccc1C 224119292 UJPHGUBAILAXKK-MRXNPFEDSA-N 450.973 4.182 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224206559 SECUCGNPXLPSOH-GOSISDBHSA-N 485.433 4.039 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccc(CN2CCCCC2)c1 224668995 JWJAZKHJDBKJMK-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(OC)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224824484 FGPNHKDXTNCVFZ-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3C)ccc21 225096519 XKEYGNOOCCKPIJ-UHFFFAOYSA-N 473.620 4.208 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1F 225350836 ZAPYRKXRFQCMSM-HSZRJFAPSA-N 456.558 4.469 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccc(I)cc3)ccc21 225703162 HVDWAOOHADEVTQ-UHFFFAOYSA-N 474.345 4.049 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](Cc3ccc4nccn4n3)CC2)cc1NCc1cccnc1 257285473 PHFCJGICJDJVSX-HXUWFJFHSA-N 470.577 4.230 0 40 JIAB CC1(C(=O)N2CCC3(CC2)CO[C@H](Cc2cccc(Cl)c2)C3)CCN(c2ncccn2)CC1 257293419 QPJYPUBEPXMCSK-JOCHJYFZSA-N 469.029 4.377 0 40 JIAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@H]4C2=O)cc1 257360790 HTWWWPYOFJLLQZ-VYNBFOJNSA-N 488.462 4.076 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 260728340 ALMFUHQCYWFKDR-HOCLYGCPSA-N 453.391 4.372 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1ccc(C(F)(F)F)cc1 408557523 OBABITVZIARGDY-UHFFFAOYSA-N 476.476 4.474 0 40 JIAB COC(=O)c1c(NC(=O)CSCc2ccccc2Br)sc2c1CCN(C)C2 408563484 NIHHDRZCNQSUBC-UHFFFAOYSA-N 469.426 4.157 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3cccc(OC)c3)CC2=O)cc1 408573680 CBLAAPRIBMTFBH-HXUWFJFHSA-N 487.556 4.016 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N[C@H](C)CCc1ccccc1 408583270 GTKXYOZRNHKEEY-HXUWFJFHSA-N 458.624 4.122 0 40 JIAB CCC[C@H](C)NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408594542 SRIJAWDCGZJHCQ-INIZCTEOSA-N 469.003 4.166 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)cc1 408636210 YQOOSLGZQDHLGE-UHFFFAOYSA-N 454.523 4.293 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)ccc1N1C(=O)CCCC1=O 408642087 NSGXHSORBJBZHP-CQSZACIVSA-N 475.328 4.304 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408651692 NVGWLGNUTULBER-ZUGKTHCQSA-N 464.949 4.308 0 40 JIAB O=C(CN1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21)Nc1ccccc1 408658440 OCHGHBGAIQJHHW-PJYWLYPCSA-N 477.347 4.218 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)ccc1F 408681569 YAMLCKISBXBTIY-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCSCc1cccc(Cl)c1 408700663 JVKKACUQUQZCII-UHFFFAOYSA-N 497.082 4.432 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccccc1 409131850 YNKWOBRIZKHXQW-CQSZACIVSA-N 473.986 4.182 0 40 JIAB Cc1ccc2nc([C@@H]3CCCN3C(=O)Nc3cccc(Cn4nc5ccccn5c4=O)c3)[nH]c2c1 521982094 KYPBHPLKFDCXTN-QFIPXVFZSA-N 467.533 4.098 0 40 JIAB CN1CCN(c2ccc(NC(=O)CN3CCC[C@@H]3c3ccnc(-c4cccc(Cl)c4)n3)cc2)CC1 585183539 FRHIINDJUJLGFX-RUZDIDTESA-N 491.039 4.324 0 40 JIAB NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1 585269190 ZLBJEIFWRDBMMQ-FQEVSTJZSA-N 491.824 4.372 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1ccnc1 585273213 YLGSSSVLOUHRFO-AREMUKBSSA-N 486.012 4.338 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 885232 ODIRPPYTLFUBMG-FQEVSTJZSA-N 479.602 4.310 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2cccnc2)c(C)c1 1339495 KLRRAKJYSOIYQU-HHHXNRCGSA-N 494.555 4.127 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 1380156 RSOUCUBGHSXACR-VWLOTQADSA-N 476.529 4.459 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O 1917087 FZOFGHWGDWBWHM-QGZVFWFLSA-N 463.317 4.186 0 40 JIAB COC(=O)c1ccc(Oc2coc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3c2=O)cc1 2107069 PCNZZLAQEIJOAQ-UHFFFAOYSA-N 460.394 4.320 0 40 JIAB biogenic COc1ccc2c(c1OC)C(=O)N1[C@@H](C(=O)N[C@@H](C)CCc3ccccc3)C(C)(C)S[C@H]21 2120907 ISSRXLYHJKAISM-OQHVVPOVSA-N 454.592 4.190 0 40 JIAB biogenic CCOc1cc([C@H]2c3c(oc4cc(C)c(Cl)cc4c3=O)C(=O)N2CCCOC)ccc1O 2443911 MBTAVBHVKLLWAZ-NRFANRHFSA-N 457.910 4.441 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(C)nn3-c3ccccc3)cc2)cc1 3217774 ZYWWVIRKYOJWFG-UHFFFAOYSA-N 490.585 4.332 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)/C=C/c3ccc(Br)o3)cc(=O)oc2c1 3348048 CGEHHBXFLVUBDJ-VMPITWQZSA-N 462.252 4.474 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)cc1 3383202 DUUZASIWVYGGSP-UHFFFAOYSA-N 479.385 4.411 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c(C)c3cc2c1-c1ccccc1 8764392 IDPPVDXFTOSLJG-LJQANCHMSA-N 493.581 4.401 0 40 JIAB biogenic COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1C 9095690 NAOXFFKRIBBIFN-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)cc1 9125198 POBYHHZCXOWWBI-UHFFFAOYSA-N 466.538 4.313 0 40 JIAB C[C@H]1CCc2[nH]c3ccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ncccn5)cc4)cc3c2C1 9203737 KCBHINBCIQWWJS-HNNXBMFYSA-N 461.547 4.136 0 40 JIAB COC(=O)c1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2cccc(C)c2)cc1 9236195 ZYNQNSLWTMUZSZ-VXKWHMMOSA-N 485.569 4.438 0 40 JIAB CCn1c(CCC(=O)Nc2ccccc2Cl)nnc1SCc1nc2ccccc2c(=O)[nH]1 9328970 JWFCQDRPCQIMNF-UHFFFAOYSA-N 468.970 4.052 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCCO2)c1cccs1 9336463 VDDJHIPENBADSE-FQEVSTJZSA-N 461.543 4.371 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnc(-c3ccccc3)n2N)c(Br)c1 9424421 FBVYQLVRYYGKCL-UHFFFAOYSA-N 497.216 4.223 0 40 JIAB COc1cc(OC)c2c(C)c(CC(=O)NCCc3c[nH]c4ccc(Cl)cc34)c(=O)oc2c1 9435302 SUGJFASKZUBLSR-UHFFFAOYSA-N 454.910 4.155 0 40 JIAB CCCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 9516758 KAHDDAMWGNHIIU-OAHLLOKOSA-N 490.676 4.103 0 40 JIAB COc1cccc(N2C[C@H](C(=O)Nc3nnc(SC/C=C/c4ccccc4)s3)CC2=O)c1 9517937 VGVFTUNEKZBJJJ-RCMYXZNBSA-N 466.588 4.344 0 40 JIAB Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)n2C)cc1 9601512 JMTNQBJNRDBLCQ-UHFFFAOYSA-N 492.630 4.216 0 40 JIAB O=C(CSc1nnc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)o1)c1ccc(F)cc1 9764105 GTNNGBHYVKQHJP-UHFFFAOYSA-N 475.567 4.415 0 40 JIAB COC(=O)Cn1/c(=N/C(=O)CCSc2ccccc2)sc2cc(Br)ccc21 9809732 IBHYYDPVJKUKRL-VZCXRCSSSA-N 465.394 4.248 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1S(=O)(=O)N1CCCCC1 9883450 YCDSLKBQKFEAQM-UXBLZVDNSA-N 497.386 4.423 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)nnc1C1CC1 9949137 OQPJLZQXZHEWFU-CQSZACIVSA-N 498.074 4.123 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1 10146594 LITHGYZRCQXPMT-OAQYLSRUSA-N 473.392 4.286 0 40 JIAB C#CCOc1ccccc1[C@@H]1NC(=S)N(c2ccccc2)C(C)=C1C(=O)Nc1cc(C)on1 10353209 GLSTYXSOJFJPCD-QHCPKHFHSA-N 458.543 4.344 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nc1 10865115 FXTZZFZPBXQQEZ-UHFFFAOYSA-N 483.659 4.452 0 40 JIAB CN(Cc1ccccc1)C(=O)CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O 11121132 UKKPPWHPLFOMFP-UHFFFAOYSA-N 471.376 4.283 0 40 JIAB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OC(F)(F)[C@H](F)C(F)(F)F 11667043 BLUVZMJOEROUSZ-NVXWUHKLSA-N 484.393 4.394 0 40 JIAB CCc1sc2nc(SCC(=O)Nc3cc(C)nn3C)n(Cc3ccc(C)cc3)c(=O)c2c1C 11871340 JIDJMOPZHACVRD-UHFFFAOYSA-N 481.647 4.458 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)n2C[C@@H]2CCCO2)sc(C)c1C 12535259 QWCFECCJIWJNJB-INIZCTEOSA-N 451.614 4.265 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1c(C)nn(-c2ccccc2)c1C 12548588 QUBVDPPCOYOZBV-UHFFFAOYSA-N 450.358 4.451 0 40 JIAB O=S(=O)(c1cccc(CN2CCCC[C@H]2c2nc3ccccc3s2)c1)N1CCOCC1 12676271 PRJHURFNCBGBIJ-NRFANRHFSA-N 457.621 4.044 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccccc1Br 12753294 HWUHZKAWQWBDPG-LJQANCHMSA-N 475.364 4.103 0 40 JIAB CCc1c(C)sc2nc(SCCC(=O)NC3CCCCC3)n(C[C@@H]3CCCO3)c(=O)c12 12772727 RHUHBVSNGMAHBT-KRWDZBQOSA-N 463.669 4.439 0 40 JIAB C[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(C(F)(F)F)c1 12786007 VLHQJYUFGLVVKX-FKIZINRSSA-N 450.438 4.205 0 40 JIAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2)N1CCN(c2ccc(F)cc2)CC1 12850986 WEASLSNBKLBWLM-QFBILLFUSA-N 463.435 4.238 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)/C=C/c3cc(OC)c4c(c3)OCCO4)n2)cc1 12897532 MRKIHAKHSMRXSN-KPKJPENVSA-N 479.533 4.067 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)C2)cc1 13128620 JAUJLZQVQIEEPA-RTBURBONSA-N 499.658 4.112 0 40 JIAB CC1CCN([C@H](CNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)c2cccs2)CC1 13164931 PHXALSBRBYFFRU-JOCHJYFZSA-N 487.647 4.023 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC 13514470 XKESJSITGKDUGN-QNGOZBTKSA-N 453.539 4.473 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(C(C)(C)C)cc1 13765302 MNULFOFXZMLJKP-FGGAIWKESA-N 481.017 4.359 0 40 JIAB O=C([C@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 14093002 MLQQGPDFGPRXQL-XMMPIXPASA-N 471.582 4.137 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)N(C)[C@H](C)c1nc2ccccc2s1 14142122 PXHNECIBVKDXMT-MRXNPFEDSA-N 486.667 4.122 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC(C)C)cc4)cc3)nn12 14273937 CNHQWUZFCVHIEW-UHFFFAOYSA-N 480.619 4.007 0 40 JIAB CCCCN(C(=O)c1ccc(C2SCCS2)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14510108 YJXOOUUESZUBTQ-UHFFFAOYSA-N 496.658 4.093 0 40 JIAB Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16000930 LFTONDLZUNVIIA-NARGUJOISA-N 470.356 4.041 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 16021384 NHUVFKDBYYRANA-UHFFFAOYSA-N 483.295 4.285 0 40 JIAB COc1ccc(CCC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 16953682 MWKBFKPSIFMFDA-UHFFFAOYSA-N 480.586 4.417 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3(N4CCCCC4)CCCCC3)CC2)cc1C 17913149 UQNJPHFNOCCABQ-UHFFFAOYSA-N 475.699 4.009 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@H](C(C)(C)C)C3)cc1 19908517 RFFAKOJPEBNXBH-KRWDZBQOSA-N 485.650 4.431 0 40 JIAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)n3c2nc2ccccc23)cc1 19962207 HGGMPNCBHLTTDY-DEOSSOPVSA-N 470.529 4.213 0 40 JIAB COc1cc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5)CC4)nc3C2)cc(OC)c1OC 20101506 PQXSBGGASQSKQM-LJQANCHMSA-N 488.588 4.050 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 20110137 MZVDIPKRHVIDGJ-QPPBQGQZSA-N 482.989 4.490 0 40 JIAB COCCCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 20241978 AXSDCTCJYKQETP-UHFFFAOYSA-N 457.574 4.264 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2ccc(Br)cc2)cc1 20459540 RPBCVAFSPPETLB-UHFFFAOYSA-N 491.382 4.408 0 40 JIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)C1 20487883 CKUAWXAWIRGYIH-IBGZPJMESA-N 464.591 4.367 0 40 JIAB CC(=O)c1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)cc1 20726928 BGCQOCKPHLTLJG-OAQYLSRUSA-N 456.340 4.081 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 21123812 DQDQXXKUNRPLRT-UHFFFAOYSA-N 476.282 4.222 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 22275432 WGGQAMOHRCIHEO-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](c3ccc4c(c3)OCCO4)C(F)(F)F)CC2)cc1 24762161 IWQYOEOPSDLSFX-NRFANRHFSA-N 499.507 4.014 0 40 JIAB CCN(CC)[C@H](CNC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccccc1 24928336 STJYFDDLNWILSV-LJQANCHMSA-N 466.632 4.386 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc2c(S(=O)(=O)N(C)c3ccccc3)cccc12 26459724 VISGUGOBSJLMET-UHFFFAOYSA-N 466.584 4.490 0 40 JIAB CCCN(CCC)C(=O)c1ccc(CNC(=O)C[C@H](NC(N)=O)c2ccccc2Cl)cc1 27940583 LUSFVQJPRLQJCQ-NRFANRHFSA-N 458.990 4.018 0 40 JIAB CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 27975951 OOTYQPCRRNJBQY-HXUWFJFHSA-N 457.577 4.229 0 40 JIAB O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 28317818 IVCZTHOKLTXCOV-FQEVSTJZSA-N 453.516 4.002 0 40 JIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1ccc(N2CCOCC2)nc1 29435528 MWGZUPCWRYARMD-UHFFFAOYSA-N 467.591 4.230 0 40 JIAB CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC 33603982 WWJRTJHPLHKNDP-CXUHLZMHSA-N 451.884 4.363 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2ccc(C)cc2[nH]c1=O 33936971 UYXHQAWVMYPGGQ-OFNKIYASSA-N 478.622 4.217 0 40 JIAB COc1cc(CCC2CCN(C(=O)c3nc(C)n(-c4ccc(F)cc4)n3)CC2)cc(OC)c1 40025103 RYYXXTAMQLNJEF-UHFFFAOYSA-N 452.530 4.217 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1[C@H]1CCS(=O)(=O)C1 41024958 OHGWPMZOPBDREP-IBGZPJMESA-N 473.982 4.197 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(sc3ncccc32)c1=O 48988321 NKBDLLKEIMIZLS-UHFFFAOYSA-N 468.560 4.266 0 40 JIAB O=C(CCCOc1cccc(Br)c1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1 62630629 GYTKKFMJPRMDOS-UHFFFAOYSA-N 495.439 4.099 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)N(C)c3cccc(C)c3)n(Cc3ccccc3OC)c(=O)c21 64817281 DLYYIIGRJPGTOI-UHFFFAOYSA-N 491.617 4.042 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NC[C@@H](O)COc1ccc(C(F)(F)F)cc1 68768182 VLFPUADTZSKEQN-MRXNPFEDSA-N 471.838 4.162 0 40 JIAB COc1ccc(CNC(=O)Cc2c(C)nc3c4ccc(Br)cc4nn3c2C)cc1 95477835 VGPWPRMHZGOJPL-UHFFFAOYSA-N 453.340 4.129 0 40 JIAB CC1=Nc2c(c(=O)[nH]n2[C@@H]2CCOC(C)(C)C2)[C@H](c2cc3cccc4c3n(c2=O)CCC4)S1 96117027 NSTARALUXYCZIA-UTKZUKDTSA-N 464.591 4.454 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 101175795 BHJSDCOHXOKJEQ-ACHSYGSYSA-N 490.606 4.123 0 40 JIAB Cc1c(Cl)cccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086789 DRIPGVSIYARKFZ-AGJZDQAISA-N 460.961 4.251 0 40 JIAB CCOc1cc(/C=C2\SC(=O)NC2=O)ccc1OC(=O)c1ccccc1I 106692015 XDOIXBRRNKXKRK-YBEGLDIGSA-N 495.294 4.233 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1C[C@@H](C(=O)NCCc2ccccc2)Oc2ccccc21 222953145 VTWZWRMCQCFUGW-QHCPKHFHSA-N 450.922 4.115 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1C[C@H](C(=O)NCCc2ccccc2)Oc2ccccc21 222953204 VTWZWRMCQCFUGW-HSZRJFAPSA-N 450.922 4.115 0 40 JIAB COc1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 223251137 LOFXBTPJOGTOQQ-UHFFFAOYSA-N 496.629 4.345 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1C 223871684 CUOLCPZSDOPUSJ-UHFFFAOYSA-N 479.813 4.225 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 224013501 KYKAOJNDJQCCHJ-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224043543 LCQHRFGKQUQVRZ-QGZVFWFLSA-N 483.996 4.048 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224530600 KLXSHHCZVZHLGS-QHCPKHFHSA-N 492.085 4.495 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1ccc(C)cc1)S(C)(=O)=O 225099613 OIEVHMGYYMCLHR-GOSISDBHSA-N 476.649 4.322 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)cc1 225211463 LLMXZILVWBSVGJ-DHIUTWEWSA-N 463.607 4.400 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 225225509 BULUNLYZGQELJH-KRWDZBQOSA-N 461.400 4.334 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1c(Cl)cccc1Cl 225495864 KJJHTYLOSCTLDP-GFCCVEGCSA-N 458.183 4.462 0 40 JIAB CN(c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c(Cl)c1)S(C)(=O)=O 225647367 FEWOVBYEKOGHCQ-UHFFFAOYSA-N 457.364 4.160 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1sccc1C 225659420 QIIMHHZFIPCADK-LEWJYISDSA-N 452.605 4.461 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)C2CCCCC2)cc1Cl 226052044 KUBMTQSVGQONIP-UHFFFAOYSA-N 468.978 4.474 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)CC)cc1 226086664 PXBIEBINSQYCCC-OAHLLOKOSA-N 483.428 4.414 0 40 JIAB CCOC[C@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1 252514043 AYONJLTUOJVODR-GGPKGHCWSA-N 468.438 4.006 0 40 JIAB COc1ccc(Oc2nccnc2C2CCN(C(=O)c3cccc(-c4cncnc4)n3)CC2)cc1 257231011 GEUVNFIBSSXIGA-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@H]2CCCN2C(=O)c2ccnc(-c3cncnc3)c2)n1 257296368 RCNJKUIHXSJRTD-HSZRJFAPSA-N 469.524 4.178 0 40 JIAB Cc1ncccc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1 257298408 RLMHMUCNPGDSOG-CVDCTZTESA-N 455.986 4.356 0 40 JIAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@H](Cc2ccc3ccncc3c2)C1 257315393 VBCWYOJFEYUPLU-HXUWFJFHSA-N 465.981 4.056 0 40 JIAB CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(Cc4ccc(C(=O)O)cc4)CC[C@@H]3O[C@H]21 257322590 WGPOVVMSFNICHC-FNFLUXIASA-N 494.632 4.465 0 40 JIAB Cc1nccn1Cc1ccccc1C(=O)N1CCC[C@@]2(CC1)CN(c1cccc(F)c1)C(=O)O2 257325585 WTPWECTWZPDSDK-AREMUKBSSA-N 462.525 4.401 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1Cl 408595854 VKPQYLUPDAKUTO-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1 408663044 NKFPKSACAFTNAZ-JCGIZDLHSA-N 499.350 4.408 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccccc1Cl 408663786 NVGNJMDFOQFVIR-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@@H](C)c1ccccc1)C2=O 408666621 RIOJVBQWEMCPPX-KRWDZBQOSA-N 472.497 4.238 0 40 JIAB O=C(COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)c1ccccc1)Nc1ccc(Br)cc1 408670047 XVCQOAUMOFJLHY-LRGYGIHKSA-N 456.336 4.476 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 408704554 PNIWSORIKROWBA-QGZVFWFLSA-N 465.575 4.296 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2sc(C(=O)N3CCOCC3)cc2c1 408713394 WKEGVYLXFDJJHN-UHFFFAOYSA-N 480.995 4.227 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 409024231 BZPFNLIUILJFJY-LJQANCHMSA-N 468.575 4.001 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409144637 MJXAFTPVFBFOFN-SFHVURJKSA-N 454.548 4.142 0 40 JIAB COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1OC 409244191 ZEEKKEZSSPPXGL-REZTVBANSA-N 495.326 4.280 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)ccc1OC(F)F 409353363 JPPDWRHGJJOMBV-NDENLUEZSA-N 488.512 4.308 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409355735 KNRIXKOOVWZIBS-OAHLLOKOSA-N 480.619 4.438 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)n1C 409357180 HQXCDWGOVVOLMM-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(Cl)c3)CC2)cc1Cl 409360577 OPTCVMNIXOIEAF-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@H](O)COc2cccc(C(F)(F)F)c2)C1=O 512901649 JZUXFFBNVYGCID-CVDCTZTESA-N 458.436 4.066 0 40 JIAB O=C1CCCCCN1CCCOc1cccc(CN2CCC[C@](O)(COc3ccccc3)C2)c1 585270027 APQYTHMVBSARDN-MUUNZHRXSA-N 466.622 4.264 0 40 JIAB O=C(C[C@@]1(COc2ccccc2)CN(C(=O)CCCOc2ccccc2F)CCO1)N1CCCCC1 585282739 AGGLQJSJNMURLH-NDEPHWFRSA-N 498.595 4.064 0 40 JIAB COc1cccc(NC(=O)N2CC[C@H]3CC(=O)Nc4ccc(-c5cnn(C)c5)cc4OCC[C@H]3C2)c1 1534646371 HULACMHZMXWMNG-PMACEKPBSA-N 489.576 4.377 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc(CNC(=O)c2ccc(Cl)cc2Cl)n1C 642303 CJWKZXMOQRXHBB-UHFFFAOYSA-N 494.404 4.100 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OC(C)C 661905 IBXIJEYLTTYSBO-RQZCQDPDSA-N 463.303 4.477 0 40 JIAB O=C(Nc1ccc(Br)cn1)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 1082903 HOCPDZKUZKCPFI-UHFFFAOYSA-N 469.246 4.281 0 40 JIAB O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 1246845 PALSTJODZCAVEM-LJQANCHMSA-N 465.893 4.202 0 40 JIAB CCCCn1c(=O)nc2n(-c3ccc(C(=O)OCC)cc3)c3c(cc-2c1=O)c(C)nn3-c1ccccc1 2263186 OYSDLXAMYZPGAZ-UHFFFAOYSA-N 497.555 4.123 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc(=O)c2cc1Cl 2349939 WYPWQOAHSQDHAB-CQSZACIVSA-N 474.966 4.428 0 40 JIAB Cc1nn(CCCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)cc1Cl 2733912 PBEMWPIBCSQPCT-UHFFFAOYSA-N 474.030 4.186 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1 3247517 KKEQJVGBYAVZMV-JOCHJYFZSA-N 475.397 4.425 0 40 JIAB Cc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1S(=O)(=O)N(C)C 6079585 NAOXBOVBWWJPHN-UHFFFAOYSA-N 472.574 4.344 0 40 JIAB Cc1nc(-c2cccc(NC(=O)CSc3nnc([C@@H]4COc5ccccc5O4)n3C)c2)cs1 8965785 SYBFRYGTASBUSB-FQEVSTJZSA-N 479.587 4.490 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)nc12 8966048 OJUWKNRWHJJOJQ-UHFFFAOYSA-N 453.955 4.454 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)C1=O 9126300 XZZAZIUGAKTBLF-IBGZPJMESA-N 484.272 4.264 0 40 JIAB C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9130880 LIEMAGJRFKZWNT-OAQYLSRUSA-N 472.589 4.088 0 40 JIAB Cc1c(CC(=O)N(C)CC(=O)N(C)C)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 9134304 GPIQELHQGXAOKQ-UHFFFAOYSA-N 466.921 4.257 0 40 JIAB COc1ccc([C@@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2NC=NC2=N3)c(OC)c1 9291805 USBVXALOFJWQOH-DQEYMECFSA-N 453.502 4.211 0 40 JIAB COC(=O)CCCCCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1 9306813 ZNKGQFFHRSRXIV-XMMPIXPASA-N 458.530 4.233 0 40 JIAB Cc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1 9409301 OOEWVHDJCCKBMP-UHFFFAOYSA-N 450.520 4.130 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(Cl)cc3)n2C)c1 9440482 MITVUCNTMWXQSL-UHFFFAOYSA-N 451.017 4.458 0 40 JIAB Nc1nc(SCC(=O)Nc2cccc(Cl)c2)[nH]c(=O)c1NC(=O)c1ccc(C(F)(F)F)cc1 9518221 NYLASDAREJEOKI-UHFFFAOYSA-N 497.886 4.007 0 40 JIAB COc1ccccc1C(=O)COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 9590674 GFRGJRDOVXJDGO-UHFFFAOYSA-N 463.515 4.113 0 40 JIAB Cc1cc(N2CCN(C(=O)C[C@H](NC(=O)c3ccccc3)c3ccccc3)CC2)nc(C(C)C)n1 9610084 YSNORSJBVXGNPE-DEOSSOPVSA-N 471.605 4.118 0 40 JIAB COCCn1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2sc3c(c2c1=O)CCCC3 9664139 POSKJRJLEJMYPX-UXLLHSPISA-N 463.669 4.016 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2-n2cccc2)cc1 9738144 NBZKYJDJVUKKEX-UHFFFAOYSA-N 485.516 4.323 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1 9766024 YHUYSJZNHVLZEW-UHFFFAOYSA-N 497.642 4.060 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(C)ccc21 9857206 ARBULHRWEBIXJX-UHFFFAOYSA-N 490.581 4.407 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 9868569 JZMDGPMMERMTGN-JOCHJYFZSA-N 464.543 4.236 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 10110979 MSHCFILTJGYCFR-UHFFFAOYSA-N 452.576 4.273 0 40 JIAB Cn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1n2CCN1c1ccc(Cl)cc1 10252039 NTGSETIOYSHHBQ-UHFFFAOYSA-N 476.751 4.057 0 40 JIAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 10691891 AYRXYMKJAXHSMP-UHFFFAOYSA-N 469.390 4.377 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1F 11917084 YELIDODTTBGSMU-GOSISDBHSA-N 462.930 4.272 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21 12071766 QAVLLXDBJJPXNQ-UHFFFAOYSA-N 495.558 4.119 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)CC)c1ccc(OC)cc1 12491263 JBYTWUYSFDPWLK-XMMPIXPASA-N 486.613 4.385 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1ccc(OC(F)F)c(OC)c1 12552174 XBVISVBUHIYWOT-LJQANCHMSA-N 464.490 4.188 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)c(F)c1 12554786 YIIPPOISCAXBDS-FQEVSTJZSA-N 480.609 4.166 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)N2CCc3sccc3[C@H]2C)ccc1F 12631153 QJDNBHNWUBPOGZ-CQSZACIVSA-N 460.552 4.456 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)C(=O)NC1CCCC1)[C@H]1CCCc2ccccc21 12641313 LOPRFPACDQGOLQ-GMAHTHKFSA-N 465.594 4.200 0 40 JIAB O=C(CSc1nnc(Cn2nnc3ccccc32)o1)N1c2ccccc2CCc2ccccc21 12707270 YGHSSEAEAXWTGO-UHFFFAOYSA-N 468.542 4.418 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 12794138 VIKZKGRNVLVKBI-SFHVURJKSA-N 465.497 4.168 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(N2CCCC2=O)cc1 12975845 YLOUUNRFJCWROC-UHFFFAOYSA-N 468.575 4.316 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1cc(C)cc(C)c1 13031986 ALJZVJTWGVSWAL-SANMLTNESA-N 486.620 4.466 0 40 JIAB CCOc1ccc([C@H](c2nnnn2C(C)(C)CC)N2CCN(c3ccccc3F)CC2)cc1 13504145 BCOPOXCLFGGCKW-HSZRJFAPSA-N 452.578 4.268 0 40 JIAB Cc1ccccc1CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13682094 KBRPKCPVBNDQNT-UHFFFAOYSA-N 455.407 4.160 0 40 JIAB COc1ccc([C@H](CNC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)N2CCCC2)cc1 14115623 NQEXGSHPRPQHSW-QHCPKHFHSA-N 493.677 4.486 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2)C(C)(C)C)Cc2ccco2)cc1 14118668 VKHDZKNULIFHKX-UHFFFAOYSA-N 470.591 4.306 0 40 JIAB CC(C)Oc1ccc(C(=O)NCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 15980404 FWJPOYGLSVBBHW-UHFFFAOYSA-N 471.601 4.137 0 40 JIAB COc1ccc(Br)cc1C(=O)NC(=S)Nc1nc2ccc(NC(C)=O)cc2s1 16321461 ZVVFMRGQDIAUHM-UHFFFAOYSA-N 479.381 4.153 0 40 JIAB O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 16491366 LMFUVLCARRLNJL-UHFFFAOYSA-N 451.386 4.411 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1OC 16601394 WDZSYLPAPZSCBO-UHFFFAOYSA-N 492.956 4.270 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c1 16844878 HYPLHYZJQHJWBA-UHFFFAOYSA-N 451.573 4.079 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 17885646 XNAWUXHNKFQZPE-FKBYEOEOSA-N 450.878 4.105 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)ncnc4c23)CO1 19925783 REXKBAAYYCJGCW-UHFFFAOYSA-N 451.552 4.133 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)c2ccc(SC)cc2)cc1C 20009240 SQKVCGSRAKGXKF-CYFREDJKSA-N 498.670 4.493 0 40 JIAB COc1ccccc1N(CC(=O)N[C@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 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FWHSQJDJHWZDLR-NXNJFABFSA-N 471.557 4.016 0 40 JIAB CC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)o2)c1 36652551 GVJISYWODBVXRA-UHFFFAOYSA-N 463.943 4.368 0 40 JIAB COc1cc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccco3)cc2)cc(OC)c1 38653442 RQUBGIXAJKBFFW-UHFFFAOYSA-N 492.557 4.143 0 40 JIAB COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1ccc2c(c1)nc(Cn1cccn1)n2CC(C)C 40267097 ORIPYAYZRVUNIS-DEOSSOPVSA-N 461.522 4.235 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2ccc(Cl)cc2Cl)CC(=O)N3)cc1 40400462 BQYVAIOPVOQYIB-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB COc1cccc(-n2nnc(-c3nc(C)c(C(=O)NCCc4ccc(OC)c(OC)c4)s3)c2C)c1 49002356 RXMPBODBVFTLJX-UHFFFAOYSA-N 493.589 4.006 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)c(C)c1 57472903 BLRTWVAPVODZDK-UHFFFAOYSA-N 461.949 4.429 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3C)c(=O)c3sccc32)cc1Cl 57492957 BSJZEOTZDBSAGD-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 57641787 PHURPRBZQVOMSN-URXFXBBRSA-N 476.581 4.057 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cccc(I)c1 59289429 UFGVCNNXFROSMS-UHFFFAOYSA-N 456.283 4.474 0 40 JIAB Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 60371955 VCFMETKYGXXQPL-NRFANRHFSA-N 469.463 4.397 0 40 JIAB Cc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)c4ccc(C)c(C)c4)nc3)CC2)c(C)c1 62006690 WFIVPONZSOZDGS-UHFFFAOYSA-N 463.603 4.110 0 40 JIAB COc1ccccc1S(=O)(=O)Nc1cccc(C(=O)OC[C@@H]2CCCN2C(=O)OC(C)(C)C)c1 62606521 HCOFHGZXIPGGHI-IBGZPJMESA-N 490.578 4.052 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)N(C)c3cccc(C)c3)n(Cc3cccs3)c(=O)c21 64817567 DRLZMTZISOYWSS-UHFFFAOYSA-N 467.620 4.095 0 40 JIAB O=C(Nc1ccccc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 67245956 WJGQFPGPBUYLQF-UHFFFAOYSA-N 461.996 4.165 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1ccc(C(F)(F)F)cc1 67689515 SIYJTDAUNMRPOB-UHFFFAOYSA-N 473.476 4.125 0 40 JIAB CC(C)c1noc(-c2ccc(-n3cnc(C(=O)NCc4ccccc4C(F)(F)F)c3)nc2)n1 71768327 QJPRYKSXRASPHY-UHFFFAOYSA-N 456.428 4.390 0 40 JIAB COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1 97954809 NMUXEPDHVIIKBK-UHFFFAOYSA-N 480.568 4.281 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101024075 TVAZPMIFQMFVAP-FSSWDIPSSA-N 450.878 4.105 0 40 JIAB O=C1c2ccccc2-c2ccc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc21 101421020 LDGAUBLXPYAFOD-XVFSRGCCSA-N 488.543 4.255 0 40 JIAB Cc1cccc(OCc2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)c1 108901385 YPQCGOVQEXQUFM-UHFFFAOYSA-N 494.358 4.038 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1 222643302 AANFLAKBYCBXQN-QHCPKHFHSA-N 481.390 4.214 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc2ccccc2c1Br 222812504 SJOOAWWQNIODIL-INIZCTEOSA-N 485.378 4.153 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Cl)c(Cl)c1 222869056 UOKAXFWVUMCJJS-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223317286 DCCHEZLMNVWLAQ-AWEZNQCLSA-N 463.050 4.123 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 223556002 MVGKQDUMLZUJRS-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2ccccc2)c1 224092972 BWOROMQLKCDXPU-UHFFFAOYSA-N 451.475 4.330 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224102505 HPIPTNSZYDIKNM-NRFANRHFSA-N 453.004 4.005 0 40 JIAB CCCc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1 224103235 VCFRAJKDWNXPEQ-UHFFFAOYSA-N 458.624 4.177 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1 224242206 VBTZYNRWHWENJI-UHFFFAOYSA-N 474.932 4.217 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(CN3CCCC3)c2)c2ccccc2F)cc1 224597419 PWEWSDAFCXJOLT-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 224903189 HCBAMGUCICMZEV-UHFFFAOYSA-N 454.617 4.258 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(I)c1 225019076 NVUHSNFSJHAZKW-UHFFFAOYSA-N 499.355 4.109 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(SCc3ccccc3)s2)cc1N1CCCCS1(=O)=O 225323627 JNQLIWZVHOLJHX-UHFFFAOYSA-N 474.633 4.321 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 225678721 UPILRRULZHTRCS-SFHVURJKSA-N 468.575 4.161 0 40 JIAB COc1cccc(N(CCCC(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 225733825 WOSDBIRJBZJLTF-UHFFFAOYSA-N 475.792 4.296 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)C[C@@H](NS(C)(=O)=O)c3ccc(Cl)cc3)cc2)no1 225949297 IPAANYPRVDZZNZ-LJQANCHMSA-N 476.986 4.056 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)N(CC)CC)cc1 226085462 ZOAWASYEFLWIFU-UHFFFAOYSA-N 483.428 4.368 0 40 JIAB Cc1cccc(OC[C@@]2(O)COCCN(Cc3ccc(OCCn4ccnc4C(C)C)cc3)C2)c1 257237442 HGMCTDPGHRUCLJ-NDEPHWFRSA-N 479.621 4.036 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@@H]3CCCN3C(=O)CCc3nc4ccccc4[nH]3)n2)nc1 257261441 LHHOUDDADQESCZ-QFIPXVFZSA-N 454.534 4.210 0 40 JIAB Cc1ccc2nc(C(=O)N3CCC[C@]34CO[C@H]3c5ccccc5O[C@@](C)(CCC(=O)O)[C@@H]3C4)cn2c1 257262780 LMWNZFRMHAOLTQ-WVFHAGKJSA-N 489.572 4.411 0 40 JIAB CCCCCC(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257300588 RUXHSNJYVGOVNF-XMMPIXPASA-N 451.007 4.299 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccc2c(c1)CCC2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 260920049 FJFPFLNIHBDCCG-QVKFZJNVSA-N 465.015 4.259 0 40 JIAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 408593369 QARYPSDMIUXAPU-OAQYLSRUSA-N 466.603 4.370 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(C)cc3)no2)c(C(=O)OCC)c1C 408637005 FFNFHGRIYASHQX-UHFFFAOYSA-N 489.575 4.499 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c3)CC2=O)cc1Cl 408642022 NFJKYKLEPSGUSG-CZAAIQMYSA-N 478.932 4.063 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@H]21 408652512 DEPJZGVRAHEFEA-KEWOZMMASA-N 478.932 4.000 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 408655931 SGMMBVURCRSQMK-TVZGQMOCSA-N 477.369 4.492 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3C)C(=O)[C@@H]2C1 408664199 OAGPRKZYOZATEG-BULFRSBZSA-N 492.959 4.453 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(Br)cc1 409189051 HYBIPEWOCZTXJB-OVCLIPMQSA-N 451.704 4.213 0 40 JIAB CCOc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 409410715 ORWLFQHUORRKSN-UHFFFAOYSA-N 488.606 4.328 0 40 JIAB Cc1c(S(=O)(=O)c2ccc(Br)cc2)nnn1-c1ccc(Br)cc1F 1775966837 FPYPNPQSRCESCD-UHFFFAOYSA-N 475.137 4.073 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@H](O)C[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@H](O)CC[C@@]56C[C@@]46CC[C@@]23C)O1 2060993645 WENNXORDXYGDTP-ZDWGDKSSSA-N 490.725 4.437 0 40 JIAB COc1ccccc1NC(=O)C[C@H]1C(=O)Nc2ccccc2N1S(=O)(=O)c1c(C)cc(C)cc1C 822426 NIAFANJGTBOICW-QFIPXVFZSA-N 493.585 4.165 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccc(F)c(Cl)c1 950529 AXLJQZJSUSIGKI-UHFFFAOYSA-N 480.879 4.113 0 40 JIAB COc1cc(C2=NCC(=O)N(CC(=O)c3ccccc3)c3sc(C)c(C)c32)cc(OC)c1OC 1222951 ZCAAQBJUKUGELM-UHFFFAOYSA-N 478.570 4.458 0 40 JIAB O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1768725 OZVBFFFDBSPXCI-UHFFFAOYSA-N 481.361 4.382 0 40 JIAB O=C(NCc1ccccc1)c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1 1785801 CNAVAXLXQZJFDP-UHFFFAOYSA-N 459.933 4.090 0 40 JIAB COc1cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccccc1Cl 2372912 FERZRKNCTYGXBA-NRFANRHFSA-N 483.977 4.471 0 40 JIAB COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc1 2410106 DAGSSDLLBLSWNV-UHFFFAOYSA-N 492.586 4.099 0 40 JIAB COc1cccc(-n2c(SCC(=O)c3c(OC)cc(OC)cc3OC)nc3ccccc3c2=O)c1 2645456 QHISBKPKMSEYCM-UHFFFAOYSA-N 492.553 4.395 0 40 JIAB CC(C)Cn1c(SCc2ccccc2F)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 3367618 SHRQJKUIVLKFOR-UHFFFAOYSA-N 490.626 4.053 0 40 JIAB CCCCCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O 3631178 ZSJWFLPPIKTTPL-UHFFFAOYSA-N 455.580 4.239 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(OC)ccc2OC)SCC3)cc1 3632797 YPINEWLGYHMELV-UHFFFAOYSA-N 499.614 4.027 0 40 JIAB COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)cc1 3652428 DDDRYXOVFVHOLB-HSZRJFAPSA-N 466.559 4.105 0 40 JIAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1cccc(OC)c1 6078397 BQJMCSRGAVSVSF-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)C(=S)NCCc3ccccc3)cc2c1 6090244 QUOUTDLIVVGCAN-UHFFFAOYSA-N 472.614 4.441 0 40 JIAB CCc1cccc(C)c1NC(=O)CCc1nnc2s/c(=C/c3cccc4ccccc34)c(=O)n12 8655967 FLLKVUGVRCMUGX-CJLVFECKSA-N 468.582 4.294 0 40 JIAB CC(=O)OC[C@@H](Cc1ccccc1)NC(=O)Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O 8764977 SBPSEDLZGKLDMV-HXUWFJFHSA-N 461.514 4.298 0 40 JIAB biogenic CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2Cl)CC1 8831643 MSDOCKQTMBCXKR-UHFFFAOYSA-N 462.978 4.055 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(NC(C)=O)c3)cs2)c1 8851245 PSURYWSOIKYDBS-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB Cc1cc(C(F)(F)F)n(-c2nc(-c3nnc(SCC(=O)N(C)c4ccccc4)n3C)cs2)n1 8873668 CRFZZRIZQQBBBV-UHFFFAOYSA-N 493.540 4.207 0 40 JIAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1c(Cl)ccc(C)c1Cl 9120421 WFYGGOOYRIWVQD-UHFFFAOYSA-N 459.399 4.035 0 40 JIAB CCN(C(=O)[C@@H](C)Sc1cc(-c2ccccc2)c2ccc(OC)cc2n1)[C@@H]1CCS(=O)(=O)C1 9204717 XHGMWQWQANALEM-IEBWSBKVSA-N 484.643 4.427 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN1c2ccc(CC)cc2-c2ccccc2S1(=O)=O 9250457 QQKMMAICSJGCPB-UHFFFAOYSA-N 477.586 4.203 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)c1 9314106 WXWQCFGXRJFLEJ-QFIPXVFZSA-N 498.048 4.165 0 40 JIAB Cc1c(NC(=O)CSc2nc3c(n2-c2ccccc2)CCCC3)c(=O)n(-c2ccccc2)n1C 9366895 QNCVXMCMFCODIY-UHFFFAOYSA-N 473.602 4.280 0 40 JIAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 9384146 NXEPQAVNQMREKU-UHFFFAOYSA-N 475.888 4.031 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1Cc1ccco1)NC[C@H]1CCCO1 9495635 BSSVGUMAVDVNEC-CQSZACIVSA-N 467.378 4.281 0 40 JIAB COc1ccccc1S(=O)(=O)NCc1ccc(C(=O)N(C)Cc2ccc(Cl)s2)cc1 9497577 JPJJSNCHDBCMGM-UHFFFAOYSA-N 464.996 4.161 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc2sc(C)c(C)c2c1=O 9508546 OJLNOYKCOUMRBN-MRXNPFEDSA-N 497.646 4.012 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1ccc(Br)cc1 9510224 RHEVEORJZMPJQU-UHFFFAOYSA-N 463.372 4.264 0 40 JIAB COc1ccc([C@H]2CCCCCN2CC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2Br)cc1 9514885 RRXHPAWXCNKYAF-HXUWFJFHSA-N 473.371 4.183 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)no1 9605469 OHVRZKUMCWAUAL-OAHLLOKOSA-N 463.519 4.138 0 40 JIAB Cc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1 9616231 URIVCERYPSFEEB-UHFFFAOYSA-N 490.003 4.312 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnnn3-c3c(C)cccc3C)[C@@H](c3ccco3)C2)cc1 9645910 AUJBVGQBCOUVAO-OAQYLSRUSA-N 488.573 4.351 0 40 JIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3nc4ccccc4s3)cs2)cc1OC 9659200 OUMBEISMVJPESR-UHFFFAOYSA-N 454.533 4.204 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc(N4CCCC4=O)cc3)nnc2N2CCCC2)cc1 9871421 LSDFLCHCAZFWIW-UHFFFAOYSA-N 476.606 4.034 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(CN2CCCC2)n1-c1ccccc1 9874371 BNWXQUPBCHBEJE-UHFFFAOYSA-N 487.633 4.396 0 40 JIAB CCCN(C(=O)c1ccccc1Oc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 9955465 NPOJRMWQMNEWGJ-UHFFFAOYSA-N 470.529 4.016 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccc(Cl)s2)cs1 9960325 ZTSKJIOHIMUCCP-FPYGCLRLSA-N 496.035 4.198 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)NC[C@H](c4ccco4)N4CCCC4)CC3)c2c1C 10090522 IRXHHUVWRHAWLN-LJQANCHMSA-N 453.612 4.071 0 40 JIAB CCc1ccccc1N1C(=O)N(Cc2cc(OC)ccc2C(=O)OC)c2ccccc2S1(=O)=O 10272610 LJAOGBXZOMIOHX-UHFFFAOYSA-N 480.542 4.380 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1NS(=O)(=O)c1ccccc1 10314663 WVDOXNUCXGNWRM-UHFFFAOYSA-N 465.575 4.434 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c(C)c1 10446984 FKQSAKUTQFMGNG-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CSc3ncccn3)sc3c2CCCC3)cc1 10860888 UGVGJOBSRNXQPU-UHFFFAOYSA-N 454.577 4.409 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1ccc(Cl)cc1 11757707 GLLAFHVTKKQOLL-UHFFFAOYSA-N 478.039 4.260 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)sc2c1CCCC2 12111627 RCCURDGFDIPINA-UHFFFAOYSA-N 451.548 4.164 0 40 JIAB O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1N=C(c2cccs2)C[C@@H]1c1ccc(F)cc1 12464356 NIVGNASHPZRCBC-CQSZACIVSA-N 482.484 4.459 0 40 JIAB O=C(NCCc1cn2c(n1)CCCC2)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1 12520426 BJZLDFXGEADDFF-UHFFFAOYSA-N 492.523 4.012 0 40 JIAB C[C@H](OC(=O)CSc1nnc(NC2CCCCC2)s1)C(=O)Nc1ccc(F)c(F)c1F 12622627 KQQNDFJICAKPDC-JTQLQIEISA-N 474.530 4.363 0 40 JIAB COc1cc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c(OC)cc1Cl 12760587 IUBICQKEATUFKT-UHFFFAOYSA-N 493.006 4.418 0 40 JIAB C/C=C/c1cc(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc(OC)c1OC 12767216 LWVIGMGXOUGWKH-AATRIKPKSA-N 462.550 4.053 0 40 JIAB O=C(COc1ccc(Br)cc1Br)NCCc1cccc2cccnc12 12778706 SBPJYONOXROBIK-UHFFFAOYSA-N 464.157 4.498 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 12789709 AKIIRCDPEGNOCR-HXUWFJFHSA-N 480.590 4.201 0 40 JIAB CSCC[C@@H](CO)NC(=O)COc1cc2c(c3oc(=O)cc(-c4ccccc4)c13)CCC(C)(C)O2 12892753 JCISCULGQAOBHK-SFHVURJKSA-N 497.613 4.173 0 40 JIAB biogenic Cc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)cc1S(=O)(=O)N1CCCCC1 13108534 GXMKDZRFDBPCPZ-UHFFFAOYSA-N 490.582 4.090 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1 13497499 DNAWTYCETWRINS-AREMUKBSSA-N 489.551 4.206 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C3CCCC3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500592 AOKSMOHJHAEEEE-UKILVPOCSA-N 478.641 4.452 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500732 OFBYNTIUXQTIGF-FCHUYYIVSA-N 466.630 4.409 0 40 JIAB COCCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508585 JGIUQQAYCNIPNI-VWLOTQADSA-N 491.617 4.153 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1OC 13915769 KGOIKOGLDMZZGR-QTTRZTASSA-N 498.579 4.475 0 40 JIAB COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2C)c1 14234295 FBLCAHJCRKSUGY-UHFFFAOYSA-N 450.358 4.120 0 40 JIAB COc1ccc(Nc2nnc(SCC(=O)N(C)Cc3cnn(-c4ccccc4)c3)s2)cc1 14705745 PAOPOLOSHZECOH-UHFFFAOYSA-N 466.592 4.227 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)COc2cccc3c2OC(C)(C)C3)c1 14999030 QQCFBCRXXHYUPN-UHFFFAOYSA-N 490.622 4.235 0 40 JIAB Cc1ccc2nc(NC(=S)NC(=O)c3ccc(I)cc3)sc2c1 16348723 BGTQNBPMXHJMBS-UHFFFAOYSA-N 453.330 4.336 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1nnc(C34CC5CC(CC(C5)C3)C4)s1)C2=O 16695652 BMENCYGIYOFQOW-MUFNFJOESA-N 485.654 4.081 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)ccc1OCCC(C)C 16752317 PCFVJZMPTYXQJR-HSZRJFAPSA-N 451.519 4.154 0 40 JIAB COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3C)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)cc1 16992844 CEMXAHOXALCLQU-ZWDAVXSWSA-N 496.633 4.083 0 40 JIAB CCCn1c(/C(Cl)=C/c2cccc(F)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 18065506 UTEULGIMKHGUAA-RGEXLXHISA-N 463.962 4.343 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccccc2)cc1C 20013854 PKBMTLVJBYNZRW-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@@H](C)c2ccc(SC)cc2)cc1Cl 20015831 NFAILGMRUCPDNX-HNNXBMFYSA-N 471.044 4.349 0 40 JIAB Cn1c(CN2CCN(c3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)CC2)nc2ccccc21 20428286 LMCMEBSYUZTRSO-UHFFFAOYSA-N 496.036 4.350 0 40 JIAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)c1 20577336 OXSILHDTEMABCY-RUZDIDTESA-N 480.973 4.064 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1OC 20988954 FJPHLZMKRFARET-LJQANCHMSA-N 487.603 4.009 0 40 JIAB COc1ccc2nc(NC(=O)CSc3nc(COc4ccc(Cl)cc4)n[nH]3)sc2c1 21158082 FQTTUVSIILDMRA-UHFFFAOYSA-N 461.956 4.386 0 40 JIAB CCN(Cc1ccc(OC)c(F)c1)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cn1 21406468 PLDGKBGYNJEQGR-UHFFFAOYSA-N 492.576 4.378 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2-c2ccc(OC)cc2)cc1 21729824 BHWAIPYHTRSWMR-UHFFFAOYSA-N 474.586 4.403 0 40 JIAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc2c(c1)OC(F)(F)O2 22030217 BTTQKDWJWUTRQV-UHFFFAOYSA-N 465.500 4.354 0 40 JIAB Cc1noc(C)c1COc1cccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)c1 22325395 LVWVVUKLINEECA-GJZGRUSLSA-N 456.568 4.188 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1)c1ccc(F)cc1 22605928 DWBVFRGTRVJICB-GOSISDBHSA-N 456.539 4.048 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1 22928880 KLYPYIWJNVUUEM-UHFFFAOYSA-N 456.590 4.165 0 40 JIAB O=S(=O)(c1ccc(N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)nc1)N1CCCC1 23425482 NQLKAIFGKXUWRX-UHFFFAOYSA-N 477.630 4.019 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 23878783 VRCWLQIXNPATLX-STQMWFEESA-N 458.363 4.128 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc5c(cc34)CCC5)CC2)c1C 25436378 MDSYLSZXKFLONB-UHFFFAOYSA-N 480.630 4.022 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(Br)cc2Cl)c(C(=O)O)cc1OC(F)F 48354584 PKDWMQJSMOUHEJ-UHFFFAOYSA-N 486.674 4.212 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)c(C)c1 57492974 LUOYWASPMAHVOZ-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CC(C)(C)c1nn(-c2ccccc2)c2nc3c(cc12)CN(Cc1nnnn1C1CCCC1)CCO3 57775253 YBUNNECKGFYABF-UHFFFAOYSA-N 472.597 4.214 0 40 JIAB CCN(CC)CCn1ccc2cc(NC(=O)CCCn3c(C)nc4ccccc4c3=O)ccc21 58245324 HIQQIOMZBHIEHP-UHFFFAOYSA-N 459.594 4.420 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(C)c(I)c(C)c2)cc1OC 59294351 YUQPEFNPISYGFP-UHFFFAOYSA-N 470.332 4.052 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(CC)c5)c(=O)n4ccn3n2)cc1 67290723 ORVFFRNZBIRQQO-UHFFFAOYSA-N 484.560 4.191 0 40 JIAB CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1ccc(OCc2c(C)noc2C)c(OC)c1 96603299 FEXWIUMGFWNMDB-QBFSEMIESA-N 488.544 4.177 0 40 JIAB COC(=O)C[C@H]1C(C)(C)C(=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@@]4(C)CC[C@H]3[C@]1(C)C2=O 101001491 DNFJSIPZGYBGON-OXMKBKJKSA-N 468.546 4.364 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 108831164 MBZVCMMOGLRTPW-CDNPAEQRSA-N 477.634 4.500 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c1 223351655 YSSAALKLIUECSW-DEOSSOPVSA-N 456.652 4.102 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)COc1ccc(I)cc1 223720637 HYPRHWPNPJVTQS-UHFFFAOYSA-N 453.320 4.163 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c1 223912468 ZLUFSQLFPNTLNP-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1OCCNC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2N(C)S1(=O)=O 224574271 ZWSSVMKZUGQUPZ-UHFFFAOYSA-N 498.988 4.083 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOCc2ccccc2)cc1)S(C)(=O)=O 224662973 LCFSMJCDKGTZKE-UHFFFAOYSA-N 466.603 4.162 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 224784712 ZICOIXQHSBKAAJ-LJQANCHMSA-N 480.586 4.093 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225110843 DVFZSWMPITUVQC-UXHICEINSA-N 457.574 4.440 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-n1cnnc1 225338302 QVAXRTMVYAOGIZ-DNQXCXABSA-N 473.606 4.367 0 40 JIAB COc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccn(C(C)(C)C)c2)ccc1NS(C)(=O)=O 225422444 WBCBDSFQZCPCAS-FGZHOGPDSA-N 499.662 4.195 0 40 JIAB Cc1cccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1 225491062 JGGYENSFGFYKDT-VWLOTQADSA-N 466.578 4.441 0 40 JIAB O=C(NCCCc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225551696 KSNKQTOIWGSSGO-KRWDZBQOSA-N 455.407 4.143 0 40 JIAB Cc1cccc(Cc2cccc([C@@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)c1 257331862 XUOYCPPNKSNWNX-XMMPIXPASA-N 456.590 4.232 0 40 JIAB O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 257338027 YVMPAOBSWOPAHX-JTHBVZDNSA-N 459.384 4.228 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 408526744 CCDXDZKKGQFHFI-UHFFFAOYSA-N 472.950 4.118 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N2CCCCCC2)S(C)(=O)=O)cc1C 408630212 PNDVBMONGJLCNJ-FQEVSTJZSA-N 471.623 4.113 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408654411 QKMSASQBVGIIKX-RVHYNSKXSA-N 468.937 4.010 0 40 JIAB CCc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccc(C)cc1 408921776 XEGQDECEIAFOHI-UHFFFAOYSA-N 472.632 4.395 0 40 JIAB COc1ccc(N(CC(=O)NCCSC2CCCCC2)S(=O)(=O)c2ccccc2)cc1 409029034 UKJBJZCILGUYME-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(Br)cc1O 409156203 RBUHWRBTYYCWBD-IUXPMGMMSA-N 477.336 4.147 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)c1 409350252 XETQFNFNYQGXBK-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB Cc1csc(Sc2ccc(NS(=O)(=O)c3ccc(OCC(=O)O)cc3)c(C)c2)n1 588626564 RNOGFMRWERRCJL-UHFFFAOYSA-N 450.563 4.175 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)c1 649930 SYULAQWBISKBFP-UHFFFAOYSA-N 475.368 4.152 0 40 JIAB NC(=O)c1c(NC(NC(=O)c2ccccc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 721292 RKAPIAQNWIXSGO-UHFFFAOYSA-N 465.419 4.389 0 40 JIAB CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C2CCCC2)cc1 914355 ULNFGWQNXUMMIU-UHFFFAOYSA-N 482.602 4.455 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1 927776 XZLFVEMHIYBFMR-UHFFFAOYSA-N 472.593 4.273 0 40 JIAB CC(C)(C)OC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC(C)(C)C)[C@H]1c1ccc(Br)cc1 1025052 XYXFTTCWUASWPB-DDOIHHOZSA-N 483.399 4.172 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374536 WZBNZMYHOWQBJP-VWLOTQADSA-N 484.560 4.318 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)c1 2104393 SYMHDLVKROUFII-WIOPSUGQSA-N 457.555 4.123 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1 2150091 NMRYRZLNGBYACO-FQEVSTJZSA-N 457.548 4.017 0 40 JIAB biogenic COc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)c(OC)c1 2380569 PDUHOTPQXULJNB-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 3360320 KMSAKWKVJPAZRL-UHFFFAOYSA-N 455.558 4.309 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442523 QZYRVUAUHYZOJG-RCZVLFRGSA-N 490.652 4.446 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nc3nc(C)cc(C)n3n2)nc1C 8621676 OJILYJCNUVZJAZ-UHFFFAOYSA-N 496.618 4.008 0 40 JIAB CCCOC[C@H]1C[C@]2(C[C@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 9183540 ZCWMTUHGUHJIQN-PZVFOTJXSA-N 450.944 4.431 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2c1 9204688 UAHGYEUOULVJMP-FUHWJXTLSA-N 470.616 4.037 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9236854 KQIKRNAOEPVDRA-MSOLQXFVSA-N 474.384 4.064 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1Br 9237841 FVRQZVBAHCQREK-RTBURBONSA-N 488.411 4.372 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)ccc1C 9396637 ACTVIEWAINXROG-FQEVSTJZSA-N 485.635 4.131 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(OCC(C)C)c(OCC)c2)oc(C)c1C(C)=O 9442824 GJJXNBVGAJFQOP-UHFFFAOYSA-N 489.521 4.196 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c(C)c1 9488335 FDXBSOLWAXWZOB-GCJKJVERSA-N 451.567 4.109 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1OCC 9539969 IIUJFASCZDZSHN-XYOKQWHBSA-N 463.477 4.001 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nnc2-c2cccc(OC)c2)cc1 9562933 FLKIUNOADGXKTM-UHFFFAOYSA-N 452.580 4.446 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 9579461 GUGUZEAHXUJWDU-HSZRJFAPSA-N 495.626 4.175 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCN(c4ccccc4O)CC3)cc12 9616783 TYASQNAKLPZPRL-UHFFFAOYSA-N 450.539 4.262 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)nc3ccccc3c2=O)c1 9632453 JUGKDAOZYPMHDF-CSODHUTKSA-N 451.592 4.427 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2cccs2)ccc1N1CCCC1 9662604 LVMSAWQKSGHOOE-UHFFFAOYSA-N 471.604 4.339 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4cccc(Cl)c4C)CC3)CC2=O)cc1 9698789 HKQNLDPRNJIRHP-LJQANCHMSA-N 453.970 4.187 0 40 JIAB Cc1nc(SCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)n(C2CCCCC2)c1C 9731235 FHCMYIXQVBUFBW-OAQYLSRUSA-N 461.653 4.318 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)nnc2N2CCCC2)cc1 9782902 SOZSEODVBBAQKW-KRWDZBQOSA-N 465.579 4.066 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CCO[C@@H](C)C3)nc3sc(C)c(C)c3c2=O)c(C)c1 11385134 PVGOBBUTVIPQGC-HNNXBMFYSA-N 457.621 4.020 0 40 JIAB COc1ccc(Cl)cc1CN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12537958 RBSZECQRYOLRNN-UHFFFAOYSA-N 461.971 4.102 0 40 JIAB Cc1ccc(N(CC(=O)NC23CC4CC(CC(C4)C2)C3)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 12566290 VPBLRCVRTMPOEK-UHFFFAOYSA-N 496.629 4.047 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)Nc1ccccc1F 12605660 ZIAQNMFTUWKFAX-UHFFFAOYSA-N 474.457 4.153 0 40 JIAB c1ccc(-n2nnnc2SCc2cccc(CSc3nnnn3-c3ccccc3)c2)cc1 12763645 OZWRWKOXIFHNLF-UHFFFAOYSA-N 458.576 4.223 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@@H]2C(F)(F)F 12847838 QGRNCVSSXZMLCF-VQIMIIECSA-N 462.403 4.341 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(-c4ccccc4)cc3)n2CC(N)=O)c1 12976694 OTIDJZVBBKNIGT-UHFFFAOYSA-N 457.559 4.137 0 40 JIAB C[C@H]1CCc2c(sc3nc([C@H](C)N4CCC(C(=O)Nc5ccccc5O)CC4)[nH]c(=O)c23)C1 12980822 VZVQLDIVEYCWBP-GJZGRUSLSA-N 466.607 4.227 0 40 JIAB CCN(CC(=O)NC(C)(C)C)C(=O)c1ccccc1SCC(=O)NC1CCCCCCC1 13013921 YPSXUKQSYMHUJN-UHFFFAOYSA-N 461.672 4.385 0 40 JIAB CC(C)CCNC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13031607 SDXNUDSXNJXSRL-QHCPKHFHSA-N 453.612 4.168 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)COc1cccc2cccnc12 13102705 AETGNWWYNMYYKY-UHFFFAOYSA-N 451.832 4.383 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc5C4)c3)cnc21 13165260 HCRJHGLSTOEYPX-UHFFFAOYSA-N 475.574 4.012 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499615 XPWMPRHAWXRLFG-RUZDIDTESA-N 474.609 4.321 0 40 JIAB CC(C)C[C@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 15320453 JEXSZTVPKBXZFV-QUOGVSKYSA-N 497.570 4.392 0 40 JIAB C[C@H](NC(=O)[C@@H](C)OC(=O)CCNC(=O)CCC(=O)c1ccccc1)c1ccc(Cl)cc1Cl 16047145 SIKOOCYWNFJIPZ-JKSUJKDBSA-N 493.387 4.272 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 16146767 DYNKJBIXMSBUGG-UHFFFAOYSA-N 496.994 4.267 0 40 JIAB COc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Br)cc5)o4)c(=O)n3n2)cc1 16732816 NTFSYBOXIVNGJW-UNOMPAQXSA-N 480.343 4.397 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)c1ccc2c(c1)OCCO2 18109319 YLUXVCWFOYKQCP-MRXNPFEDSA-N 486.977 4.427 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2ccccc2I)cc1 19121571 MQNXCOKEAOAXMM-UHFFFAOYSA-N 489.313 4.111 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19499572 BWPHTLZTLRYELH-DEOSSOPVSA-N 489.599 4.019 0 40 JIAB COC(=O)c1c(-c2ccc(Cl)c(Cl)c2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)O 20220606 VJJOROKROUTNLW-XNISGKROSA-N 470.330 4.325 0 40 JIAB Cc1cccc(C)c1OCc1nnc(SCc2nc(N)c3c4c(sc3n2)CCCCC4)n1N 21998154 OLYJEKSRNWSHMK-UHFFFAOYSA-N 481.651 4.336 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1cc(-c2ccco2)nn1-c1ccccc1 24586148 YHACMXFLBMPKON-UHFFFAOYSA-N 454.408 4.260 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1 24647913 GZLULSPJOPSZJP-UHFFFAOYSA-N 451.889 4.166 0 40 JIAB C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Cc2csc(-c3cccs3)n2)CC1 24821686 QABAOGXFGVPEQA-INIZCTEOSA-N 465.604 4.370 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)C(C)C)c1 29567951 SSGTXLKEOYJJTE-LJQANCHMSA-N 472.611 4.138 0 40 JIAB C[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)NCCc1c[nH]c2ccc(F)cc12 32074008 JLIGRDDPHRZVLI-HNNXBMFYSA-N 475.549 4.185 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc(-n2cc(Br)cn2)cc1 32809955 IRIFURVCNGRCMG-UHFFFAOYSA-N 497.271 4.244 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4ccccc4C)no3)cn(CC(=O)N3CCc4ccccc4C3)c2n1 33284118 AKOHMITZNMUMSR-UHFFFAOYSA-N 491.551 4.315 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCCCC3)o2)C1=O)N1CCc2ccccc2C1 33784559 OWEPBKWXGCOZBT-QNGOZBTKSA-N 465.575 4.281 0 40 JIAB Cc1cc(C(=O)Nc2c(C)nn(Cc3cccc(Oc4ccccc4)c3)c2C)n2ncnc2n1 36619235 ZZQDVTSBCSKHOE-UHFFFAOYSA-N 453.506 4.339 0 40 JIAB O=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2ccccc21)NCc1cccs1 39556271 VPKLQRBORCKYQR-BKUYFWCQSA-N 472.595 4.281 0 40 JIAB C[C@@H](Sc1nnc(CN2CCCC2)n1Cc1ccccc1)C(=O)Nc1ccc(N(C)C)cc1 39573223 IIEGFOGRMPOEOI-LJQANCHMSA-N 464.639 4.108 0 40 JIAB COc1ccc([C@@H]2[C@@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1 40285841 WQLYJIKPRHFECX-IZZNHLLZSA-N 453.542 4.446 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(F)cc3)nnc2c1-c1ccc(Br)cc1 40372496 CCGGXMDEMYQIBF-UHFFFAOYSA-N 470.302 4.400 0 40 JIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)/N=c2/sc3ccccc3n2C)cc1 100815920 IILPROYTYPVCKS-WCWDXBQESA-N 459.637 4.284 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H]3C2=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccccc3O)[C@H]42)cc1 101935492 KNMXIGAYTQZILS-LKTXONSZSA-N 490.606 4.128 0 40 JIAB COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OC 216245741 WZMQWKDDVDJPHF-UHFFFAOYSA-N 458.561 4.235 0 40 JIAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCCC2 222937492 XDIRNUQFTXZOPD-SIBVEZHUSA-N 476.598 4.399 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CCCN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1C(C)C 223317400 XLTOEYRRYDVIKO-SFHVURJKSA-N 490.622 4.279 0 40 JIAB CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 223445607 SNXOCJJINKNDNH-UHFFFAOYSA-N 495.026 4.144 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCCOc1ccc(F)cc1 223496538 JVARMNZAFJVGBH-UHFFFAOYSA-N 496.482 4.235 0 40 JIAB COCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223503369 PTKBWJFXHXEHOF-AREMUKBSSA-N 464.537 4.127 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 223619727 LQUZBMJAXXRYRA-UHFFFAOYSA-N 487.021 4.230 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccccc2C(C)(C)C)S(=O)(=O)c2ccccc2)c1 223672487 GIEBSRZMWAOSBU-UHFFFAOYSA-N 496.629 4.383 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccccc2)cc1 223741526 WBUFJEKZNXKTKM-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)[C@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 224034481 ZMRLGPRXKMQYEE-HNNXBMFYSA-N 492.947 4.325 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224632005 VQLPVKAOVZLGFF-QFIPXVFZSA-N 478.058 4.105 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)s1 224669234 IPPHEYGIVMLWIC-UHFFFAOYSA-N 469.013 4.056 0 40 JIAB CCOc1ccccc1NC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccccc2)c1 224770261 KVMQBNIYOKGDFP-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(F)c(F)c3)S(C)(=O)=O)cc2)c1 224892761 XEIDTCIPLLUHOQ-UHFFFAOYSA-N 460.502 4.330 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 225224930 UEOQPGVCQICXET-IZZNHLLZSA-N 498.612 4.088 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225509959 BJEPNJOTDOBLBA-SANMLTNESA-N 477.564 4.186 0 40 JIAB O=C(Nc1ccccc1C(=O)N1CCCCC1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225550227 AEINDSNBYSYATK-SFHVURJKSA-N 490.025 4.006 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21 225582452 YPFQEXUVKAPOCV-FGZHOGPDSA-N 474.623 4.439 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@@H](Cc2cccc3ccncc23)CC1 257201283 AHAAULVUHHGCFR-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB CC(C)CS(=O)(=O)N1CC2(CCN(CC(=O)Nc3cccc4c3CCCC4)CC2)CCC1(C)C 257327242 XAPIYOGMSQWPOS-UHFFFAOYSA-N 489.726 4.446 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)c1 257341739 ZLTUSWZCTMXRTL-GOSISDBHSA-N 457.534 4.041 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1ccc(OC)c(NC(=O)c2cccc(Cl)c2)c1 408556429 INTIFKBJWNYAOG-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Br)c(Cl)c1 408654363 GJDHLEDHEQYGBJ-LLVKDONJSA-N 486.149 4.291 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5C)C4)c3)C(=O)[C@H]2C1 408667102 QBONLKYDNRGWAV-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)c(Cl)c1 408670293 XAYVTTZBARCGAC-NSHDSACASA-N 486.149 4.291 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC(C)=CC[C@H]5C4=O)cc3)CC2=O)cc1 408672002 UVOJAMPKSMJBFN-FOVJLYNBSA-N 472.541 4.053 0 40 JIAB CCC(=O)Nc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 408697291 INIVWPDBTAQDIJ-UHFFFAOYSA-N 493.629 4.140 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)o2)cc1OC 408714656 UFCRFOFWIJRAAG-LBPRGKRZSA-N 466.321 4.487 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1O[C@@H](C)CC 409128654 GBWKSMDFJZCGAM-CEITULEQSA-N 458.330 4.146 0 40 JIAB CCc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4ccc(OC(C)=O)cc4)cc3C2=O)cc1 409180425 SJFUJHNWSVANBY-UHFFFAOYSA-N 471.465 4.015 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc(Cl)c1OCC 409221407 PWMCWKRFJQGOCK-XDHOZWIPSA-N 471.941 4.231 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccccc2F)n1C 409356878 HVJHKGKXXYQAIT-IBGZPJMESA-N 475.977 4.466 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C)ccc3C)C2=O)c(Br)cc1O 409364006 VGPKDMBCRAVPBE-LSCVHKIXSA-N 491.363 4.455 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 409374860 AOVXOSSFKJWKDA-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB CCc1ccc(NC(SCC(=O)Nc2c(C)cc(C)cc2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 409378297 OQBUUDSZEHLJQH-UHFFFAOYSA-N 494.617 4.220 0 40 JIAB COc1cc([C@H]2C3=C(CN(C(C)=O)C3=O)Nc3cccc4c3c2cn4CC(C)C)cc(OC)c1O 524730684 SRHRQBYHFJAWLC-HSZRJFAPSA-N 475.545 4.220 0 40 JIAB biogenic CC(C)c1snnc1C(=O)NC1CC2(CCN(Cc3ccc(-n4ccnc4)cc3)CC2)C1 585103187 MFSHGORTARYMAI-UHFFFAOYSA-N 450.612 4.022 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CN2CCCCC2)Cc2cc(F)c(F)cc21 643581309 KCACQFDXJYPZLS-UHFFFAOYSA-N 478.628 4.027 0 40 JIAB CN1CCCCCCCCO[C@@H]2CN(C(=O)C[C@H]3CCCCO3)C[C@H]2Oc2ccccc2C1=O 643582344 TZBVDYLZMUEXBQ-NQHRYMMQSA-N 472.626 4.047 0 40 JIAB Cc1cccc(CN2CCC[C@@]3(CCCN(S(=O)(=O)c4ccc5ncsc5c4)C3)C2)n1 2056224654 OMDRVGYKGGLCGE-HSZRJFAPSA-N 456.637 4.067 0 40 JIAB CC(=O)N(CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCC2)C(C)C 644221 WLEBYNFDFOIYLG-UHFFFAOYSA-N 478.412 4.447 0 40 JIAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21 1340107 UCPBHYJZEOLNPC-UHFFFAOYSA-N 462.604 4.232 0 40 JIAB COc1ccc(-n2ncc3c(SCC(=O)Nc4nc(C(C)(C)C)cs4)ncnc32)cc1 1346659 PJWMKTMYXTZVMH-UHFFFAOYSA-N 454.581 4.309 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)cc2)cc1 2153249 FEFHHZNUZXOYNM-DEOSSOPVSA-N 469.493 4.376 0 40 JIAB biogenic O=S(=O)(c1ccc(F)cc1)N(c1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1 2637617 KBFXDBZYPUKXMV-UHFFFAOYSA-N 459.442 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(Cl)cc2)cc1OC 3057047 WNBSIQZPDRVTRD-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB COc1cc(-c2nnc(SCC(=O)c3cccc(Br)c3)o2)cc(OC)c1OC 3223220 SRRSCUBXSOUDAN-UHFFFAOYSA-N 465.325 4.500 0 40 JIAB COCCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3325864 XBETUZJODRVUNX-CQSZACIVSA-N 492.066 4.291 0 40 JIAB CCCn1c(NC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc2OC)nc2ccccc21 6094939 HGWIXJAVDIXFJI-UHFFFAOYSA-N 490.585 4.459 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NCCc1ccccc1 6193295 YZGMAZODEZZQLL-UHFFFAOYSA-N 464.679 4.406 0 40 JIAB Cc1ccccc1CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)NCC(C)C 6444206 ZMFICYCHECJHEG-UHFFFAOYSA-N 451.592 4.140 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CCC(=O)Nc2cc(C)on2)cc1 8677035 HVJJFOZZBRNYFG-SANMLTNESA-N 492.576 4.432 0 40 JIAB O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 8862028 ZGZWJTQMOSGVOS-XMMPIXPASA-N 486.494 4.028 0 40 JIAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)Nc1ccc(N2CCOCC2)cc1 8966045 LPUVHELLRLCFBR-GOSISDBHSA-N 494.617 4.297 0 40 JIAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(C(C)=O)CC2)cc1 9088386 MGMFNTSIETVCDV-NRFANRHFSA-N 470.367 4.340 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)OCC(=O)N1CCCCCC1 9157434 JNJZRYAVNHFQAK-UHFFFAOYSA-N 468.554 4.111 0 40 JIAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)oc2ccc(F)cc12 9224008 GMVLNKDDVMHUGK-UHFFFAOYSA-N 470.444 4.046 0 40 JIAB O=C(COC(=O)c1ccccc1Oc1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9244748 UQDISBLHAWIAOU-UHFFFAOYSA-N 482.290 4.207 0 40 JIAB COc1ccc(OC)c([C@H]2Oc3ccc(C)cc3C3=C2[C@H](c2cccnc2)N2N=CNC2=N3)c1 9309732 CEINMHJTTIMYIJ-LOSJGSFVSA-N 453.502 4.211 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 9345361 OUNQEVYAOAKMRK-HSZRJFAPSA-N 455.466 4.334 0 40 JIAB COc1cc(NC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c(OC)cc1NC(=O)c1ccccc1 9355826 GJXLVPZROQYCTI-IBGZPJMESA-N 473.529 4.256 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CSc2nnc(-c3ccccc3C)o2)c1 9390519 XAVQMRWBEIQWOA-UHFFFAOYSA-N 474.608 4.115 0 40 JIAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3cc(C)c(C)cc3c1=O)C(=O)N2C[C@H]1CCCO1 9431951 LVCARVXENQAEJA-KWMCUTETSA-N 472.541 4.045 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9465556 NHBHQGPHIZCAKS-GHMZBOCLSA-N 480.316 4.412 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1=O 9494435 KIYFMHKPJHAAHE-AREMUKBSSA-N 471.513 4.287 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)nnc23)cc1 9562387 YGHFLOOQBVVFOZ-XQBPLPMBSA-N 489.645 4.434 0 40 JIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9588954 HIOGUPFAEMCNKN-UHFFFAOYSA-N 478.014 4.053 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9696794 XTOLWAZEUFTKPY-MHZLTWQESA-N 456.546 4.236 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1coc(CN2CCCc3ccccc32)cc1=O 9716643 NPWYDEUETQJCKE-UHFFFAOYSA-N 454.910 4.272 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1=O 9751867 PPKTXOXJFYRNDR-GOSISDBHSA-N 481.549 4.181 0 40 JIAB O=C(Cc1cccc2ccccc12)NCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 9950942 CCYFKXJQLYUZBZ-UHFFFAOYSA-N 459.527 4.032 0 40 JIAB O=C(c1cc2cc(F)ccc2s1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 10027604 KKVSOZAOBSKBRF-UHFFFAOYSA-N 468.941 4.202 0 40 JIAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)Nc1ccc(C(F)(F)F)cc1 10131911 YJKYOCRHEJGCFV-UHFFFAOYSA-N 452.230 4.330 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3ccccc3)CC2)cc1 10707802 REGAEFRPSVEJNV-UHFFFAOYSA-N 477.630 4.250 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c(OC)c1 11266439 DJKSWOOFPQYSTP-HSZRJFAPSA-N 466.559 4.482 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NC[C@H]1CCCO1)CCCC2)c1cc(-c2ccccc2)on1 11915840 MVLVHHHCBRDUPD-MRXNPFEDSA-N 451.548 4.443 0 40 JIAB Cc1cc(C(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)c(C)n1Cc1ccc2c(c1)OCO2 12567879 GVGFGWOCLNKSEW-KRWDZBQOSA-N 486.619 4.299 0 40 JIAB Cc1ccc(OCC(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)c(Br)c1 12654985 KTFLCPAASYJDRD-UHFFFAOYSA-N 450.720 4.498 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)c1 12824322 SWZNXUWTJCCPPV-UHFFFAOYSA-N 491.310 4.053 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1 12860360 LRLCAUWHJCQWBW-UHFFFAOYSA-N 494.661 4.132 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1 12929169 GIOWVADTASTDQI-UHFFFAOYSA-N 456.896 4.222 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)OCCO3)cc1Cl 13018492 WWEPGLHXTFPWHY-UHFFFAOYSA-N 468.893 4.390 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 13030049 WFKIZRGZHCEKKZ-VWLOTQADSA-N 491.592 4.461 0 40 JIAB Cc1cccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCCC3)c(=O)[nH]c12 13065574 RVGNGBGITMJRGK-UHFFFAOYSA-N 460.557 4.345 0 40 JIAB O=C(NCCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1 13113544 OYOKJRVLCMIWAN-UHFFFAOYSA-N 461.993 4.394 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c12 13494284 VWHWDUMHPJXCCC-UHFFFAOYSA-N 478.600 4.311 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1F 13506843 ZSVRBFJXPZHNKA-RUZDIDTESA-N 477.536 4.290 0 40 JIAB COc1ccc(-c2ocnc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC 13565439 ZYKZXMUTVMSSHI-UHFFFAOYSA-N 461.440 4.340 0 40 JIAB COc1cccc(-c2c(NC(=O)CN3C[C@H](C)O[C@@H](C)C3)oc3ccc(Cl)cc3c2=O)c1 13624516 UMYPRMSPZZGQPZ-GJZGRUSLSA-N 456.926 4.170 0 40 JIAB COc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 13881045 DKBPWVIJXKDBTG-GIJQJNRQSA-N 491.363 4.450 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cs1 14086402 BZXXFPIWWSZWFB-UHFFFAOYSA-N 493.633 4.043 0 40 JIAB CN1CCN(c2ccc(NC(=S)NC(=O)c3cccc(OCc4ccccc4)c3)cc2)CC1 14271834 RXXONQNUHGWGJM-UHFFFAOYSA-N 460.603 4.144 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4F)cc3)nc2s1 15771785 RVPPHFDLPWQXFR-UHFFFAOYSA-N 480.521 4.098 0 40 JIAB O=C(OCc1ccc(-n2cccn2)cc1)c1cccc(C(=O)OCc2ccc(-n3cccn3)cc2)n1 16658553 NNFDUVGZWKICRA-UHFFFAOYSA-N 479.496 4.167 0 40 JIAB CCOC(=O)c1sc(N[C@@H](NC(=O)c2ccccc2)C(=O)c2ccccc2)c(C(=O)OCC)c1C 16790802 DISWOFWQAZHMGU-JOCHJYFZSA-N 494.569 4.461 0 40 JIAB Cc1n[nH]c2nc3nc4c(c(-c5ccc(Br)cc5)c3c(=O)n12)CCc1ccccc1-4 17117754 XVRQORRXQHQDHS-UHFFFAOYSA-N 458.319 4.469 0 40 JIAB Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1Cc1ccccc1 17130094 JECSUIITDYKYDU-OAQYLSRUSA-N 461.562 4.174 0 40 JIAB COc1cccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 17167477 AVWAARJGOXGXKN-UCDDGIFISA-N 452.510 4.079 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19220943 MEYUOOWGEDMSFE-SANMLTNESA-N 462.557 4.019 0 40 JIAB COc1ccc(CCN2C(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)n3c2nc2ccccc23)cc1 19962221 IQNGLYLCDRZLNC-HSZRJFAPSA-N 476.483 4.482 0 40 JIAB CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(C)c2)cc1 20008715 GYRUMUGJJUTFKB-QHCPKHFHSA-N 452.576 4.094 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCOC12CCN(c1cccc(F)n1)CC2 20218835 PJRXZPYWXRPPBQ-UHFFFAOYSA-N 456.905 4.307 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN1CCOCC1)[C@@H]3c1ccc(C(C)C)cc1 20308383 IPIHEOOLGKBFEA-RUZDIDTESA-N 476.573 4.193 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(CN2CCCc3ccccc32)cc1 20486451 VHPQJPLHXQEPPU-UHFFFAOYSA-N 499.596 4.483 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(Br)c1)c1cccc(I)c1 20611488 IPPKRKHGLMURQV-UHFFFAOYSA-N 487.135 4.143 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)cc1 21797670 FDUHIOHDROXSFI-UHFFFAOYSA-N 463.563 4.090 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1)S(C)(=O)=O 22230899 LRNHMHNFTMJAOB-UHFFFAOYSA-N 470.391 4.138 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1C 22233489 QKSOQMBPIWXNPX-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c1OC 22412234 JNRKHYFPCUMWSI-VAWYXSNFSA-N 497.529 4.246 0 40 JIAB CCn1ncc(Cn2cc(NC(=O)c3cc(C)nc4c3c(C)nn4-c3ccccc3)cn2)c1C 22536359 PMAWZAZZJUYWQT-UHFFFAOYSA-N 454.538 4.059 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1Cl 22539420 JUKGITGVHCRJHO-DLBZAZTESA-N 453.004 4.208 0 40 JIAB CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](c2ccc(O)cc2)n2c(nc3ccccc32)N1 22716323 DNEAOHXFRQAQMU-MHZLTWQESA-N 479.584 4.375 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1 22804592 BLTMJMDQQOSVGB-KRWDZBQOSA-N 493.658 4.166 0 40 JIAB CCn1c(SCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)nnc1N1CCOCC1 23055368 YNORDKISOUJIHA-FQEVSTJZSA-N 481.647 4.107 0 40 JIAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@H]1CCCN1C(=O)c1ccco1 25514707 BZCKGJPHJYCGQE-HSZRJFAPSA-N 454.530 4.112 0 40 JIAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1cc2ccccc2oc1=O)Nc1ccc(Cl)cc1 27025861 HPBHPTSDFFFPTB-NRFANRHFSA-N 487.899 4.443 0 40 JIAB O=C(CN1C(=O)C(=O)N(c2ccccc2)C1=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 32727484 KPVHJCGYSHEDTH-UHFFFAOYSA-N 494.301 4.175 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccncc4)o3)[C@H](c3ccco3)C2)cc1 32945273 ANUIAFJGCIZMSO-IBGZPJMESA-N 461.503 4.203 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@H]1c1cccnc1 35074118 FWHSQJDJHWZDLR-FQJHJXCSSA-N 471.557 4.016 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2cccc(Cl)c2)c1=O 35511700 DBSBNOJTZWMUPU-UHFFFAOYSA-N 460.921 4.242 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3)o2)cc1 39772888 XPZAYQNEKBMDRM-UHFFFAOYSA-N 457.490 4.316 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3)n2)c1 41104865 TUSMYHMISWVEHA-LJQANCHMSA-N 476.558 4.027 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](CC(C)C)c1ccccc1)S(C)(=O)=O 44886119 HULRVRXXSPNVRE-VQIMIIECSA-N 453.004 4.407 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CCN(Cc4ccccc4)CC3)nc3ccsc3c2=O)c1 67209431 JMXAZDZKVIBDOS-UHFFFAOYSA-N 490.654 4.192 0 40 JIAB CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3ccccc3OCC)CC2)cc1Cl 72328720 FIGICMVTJUDLQY-UHFFFAOYSA-N 454.958 4.490 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)[C@H]3C2=O)cc1Cl 101261179 GRMWWGJHEYYPEX-DLBZAZTESA-N 490.829 4.211 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 223301828 RQEOLOOOKZHCIP-LJQANCHMSA-N 482.602 4.469 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 223495277 DRIPVVULOUANCX-XMMPIXPASA-N 476.548 4.263 0 40 JIAB O=C(NCCOc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223569652 TZRUAXSYWMHDCA-NRFANRHFSA-N 487.021 4.230 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br 223624998 KVTYBUSNLSCSEC-KRWDZBQOSA-N 461.400 4.252 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1 223932766 QSUQXNAHXDQZTK-HNNXBMFYSA-N 467.791 4.425 0 40 JIAB CN(c1ccc(C(=O)NCc2ccccc2CN2CCCCC2)cc1)S(=O)(=O)c1cccs1 224830605 SUZQQARZVIFXLF-UHFFFAOYSA-N 483.659 4.489 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1)c1cc(C(F)(F)F)ccc1Cl 224846389 DUVJVCDMZMKVMN-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CC(C)CSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 225649542 WNMKFLZDXWJOPR-UHFFFAOYSA-N 475.061 4.367 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1C 408646377 IUBCLBOIOYWXRZ-MMXQZFIYSA-N 488.971 4.250 0 40 JIAB CC1=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408658696 VETJDDDVPNNRLD-WOJBJXKFSA-N 454.885 4.061 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(CSc2ccccc2)cc1 408701494 YUUQBYDPBXAUPX-UHFFFAOYSA-N 498.626 4.261 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\Nc3ccccc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1 408881733 KFSCRINGZQYAJJ-SQWSFHKJSA-N 488.396 4.126 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409074619 VZJQZJSQIWSMPV-UHFFFAOYSA-N 456.539 4.281 0 40 JIAB CC(=O)Nc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1 409152864 KGMRMJWWZPXNIE-YVLHZVERSA-N 474.336 4.083 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 409166887 GXBOYPWWEZMAGP-UHFFFAOYSA-N 492.630 4.391 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(C)cc1 409189262 ODFFADKZGAUCEO-LICLKQGHSA-N 492.313 4.100 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C1=O 409233162 RHDAKWKTXNSAEZ-GZTJUZNOSA-N 459.296 4.029 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 409327407 JPKOACFFMATKBC-BKUYFWCQSA-N 482.558 4.427 0 40 JIAB COc1ccc(-c2nc(-c3cn(CC(=O)O)c4ccccc34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547203746 SKZZSOBQKZBKNE-UHFFFAOYSA-N 471.469 4.426 0 40 JIAB biogenic Cc1ccc(C(=O)N2CCC3(CC2)[C@@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c(C)c1 1549167333 OBNZLRWEZDIILY-RUZDIDTESA-N 473.617 4.159 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3c(C)cc(C)cc3C)cc2c1 918115 SNAFXPNHOMSOET-UHFFFAOYSA-N 477.586 4.248 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1374807 SBFRFYPYUCDCBN-HXUWFJFHSA-N 494.621 4.256 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3cc(C)ccc32)c1 2715904 HJJVMBCLRWVNDE-UHFFFAOYSA-N 490.581 4.407 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1OCC 3336356 NIGXWCRNSQIRRJ-MRXNPFEDSA-N 479.554 4.352 0 40 JIAB O=C(c1ccco1)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCCC4)CC1 3427115 YENPUIVZXBEVMQ-UHFFFAOYSA-N 465.623 4.111 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1ccccc1 6078204 QCSKRMJBHRHVQX-UHFFFAOYSA-N 480.634 4.230 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c1 8451757 HHOPVSZQHKCIQE-MOSHPQCFSA-N 461.499 4.159 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(C)c(C)c2)c2ccccc21 8595367 VAOBXWWXEYBCNG-HHHXNRCGSA-N 487.581 4.230 0 40 JIAB CCCCn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 8596562 VDRGPESQTKXAHG-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2C[C@@H]2CCCO2)cc1 8893650 PJSSOTAPKZEHHF-QFIPXVFZSA-N 464.591 4.352 0 40 JIAB O=C(CSc1nnc(SCC(=O)NC2CCCCCC2)s1)NC1CCCCCC1 9097052 YRSAESKWZRULLY-UHFFFAOYSA-N 456.703 4.400 0 40 JIAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@@H]3C(=O)Nc2ccc3c(c2)OCCO3)cc1 9101390 ZIKDVWWDQHFZJJ-KRWDZBQOSA-N 465.531 4.234 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1N1CCC[C@@H](C(F)(F)F)C1)c1ccc(F)cc1 9223524 QAMHLMUEOQWSAH-CYBMUJFWSA-N 454.449 4.348 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)c(C)c1 9261971 ULQPBIQVBKVKCQ-UHFFFAOYSA-N 459.575 4.497 0 40 JIAB CCn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)c1ccc(Cl)cc1Cl 9328046 XAPOGZSXXCVRRN-UHFFFAOYSA-N 493.372 4.239 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)cc1 9414894 JTRWFJQABUSGGE-UHFFFAOYSA-N 467.938 4.352 0 40 JIAB CSCc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 9416020 GDGIAIXDMGXKKZ-UHFFFAOYSA-N 472.636 4.103 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)n1C 9549134 ZEUYKXGUXKNTIJ-NRFANRHFSA-N 456.568 4.150 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)NC(=O)NC1CCCC1 9588037 ACCYSHDNTUXKSZ-UHFFFAOYSA-N 454.596 4.148 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C(N)=O)cc3)n2C2CCCCC2)cc1OC 9631235 WXDWZKHQDXEIKZ-UHFFFAOYSA-N 495.605 4.297 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)COC(=O)c2ccc(F)cc2)cc1OC 9646103 LMCRINQKYVILSE-LJQANCHMSA-N 468.506 4.439 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(C(F)(F)F)n2C)sc2c1CC[C@H](C)C2 9665627 QYHSVPZXXVYDRZ-VHSXEESVSA-N 476.546 4.316 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2C[C@@H]2CCCO2)cc1 9751044 WRBARLYBVIFNMT-SFHVURJKSA-N 463.559 4.039 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)n1C[C@H]1COc2ccccc2O1 9783472 GANXSRVGHBLADA-SFHVURJKSA-N 462.531 4.365 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)N(C)CCOc3ccc(OC)cc3)cc2)cc1 9910420 FSVOYEXAVAJAJQ-UBKPWBPPSA-N 496.585 4.055 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(C)c1 12536229 WGVAEEPCWDPVLH-UHFFFAOYSA-N 479.602 4.432 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc2c(c1)CCC2 12681347 YLTXTRXVWTWGCR-OAQYLSRUSA-N 452.555 4.483 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 12775430 MMCKURKZRYKKHX-DEOSSOPVSA-N 485.581 4.058 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3cc4c(s3)CC[C@@H](C(C)(C)C)C4)CC2)nc1 12849701 OXEZJGUGAXGRQL-LJQANCHMSA-N 455.624 4.433 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c2c(-c3ccccc3)csc2n1 13040112 OKLNXMAXIQJVBG-UHFFFAOYSA-N 468.579 4.317 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c(C)n1CCc1ccccc1 13128264 XVOONOVRUCUSES-NDEPHWFRSA-N 455.558 4.314 0 40 JIAB COc1cc([C@@H](C(=O)NC2CCCC2)N(C(=O)Cc2cccs2)C2CC2)cc(OC)c1OC 13151200 VGYKFWWQHNIMBV-QHCPKHFHSA-N 472.607 4.108 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 13571659 KDAMQKLFUKEUCL-UHFFFAOYSA-N 467.528 4.136 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 13670326 REINYEVEILJYEM-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CCOc1ccc(CNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 13670801 XHHZOSMAEKXSNC-UHFFFAOYSA-N 459.395 4.255 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2N2CCCCC2)C1=O 14912165 WZODLDRCRYGLMF-DEOSSOPVSA-N 454.958 4.126 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903279 XFHTYXSALUDUQF-UGKGYDQZSA-N 459.521 4.444 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053547 SNGXUGWVDGTZAU-UHFFFAOYSA-N 457.469 4.023 0 40 JIAB COc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 20121198 VCBQAQSPLQFBHJ-RUZDIDTESA-N 497.628 4.251 0 40 JIAB aggregator COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 20450255 XWAISPWSTYMRFX-QGZVFWFLSA-N 456.539 4.292 0 40 JIAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)[C@H]3CN(S(C)(=O)=O)c4ccccc4O3)c2)cc1 20456007 DUHBMAQHEKLMAF-XMMPIXPASA-N 492.597 4.381 0 40 JIAB C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)no3)ccc2O1 21786099 SYOJHKZMSMFLLC-CYBMUJFWSA-N 482.543 4.175 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)cc1Cl 22248095 LBXADJIACXESAZ-HSZRJFAPSA-N 487.021 4.287 0 40 JIAB CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc(I)cc1 22257780 CFYOMQTWTQKBBC-UHFFFAOYSA-N 477.302 4.077 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1 22525488 BLRZDWOAOALMEF-SFHVURJKSA-N 460.596 4.150 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCCC3)CC2)c1 24612398 DENILROTQXQHEU-UHFFFAOYSA-N 497.661 4.238 0 40 JIAB O=C(NCc1cccnc1)c1ccccc1NS(=O)(=O)Cc1c(Cl)cccc1Cl 26111052 AHRWLZCFJCJTOI-UHFFFAOYSA-N 450.347 4.260 0 40 JIAB CN(c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1)S(=O)(=O)c1cccs1 26114024 YDRJQWGMEWZCBU-UHFFFAOYSA-N 495.582 4.349 0 40 JIAB Cn1nc(C(=O)Nc2nc(-c3ccc(NC(=O)C(C)(C)C)cc3)cs2)c2ccccc2c1=O 29305206 ZHRPGEFGDCNVEL-UHFFFAOYSA-N 461.547 4.294 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2ccccc2C)cc1OC 30757668 YHHNJUNHHMYDAZ-IBGZPJMESA-N 462.546 4.391 0 40 JIAB CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)COc4ccccc4)[C@@H](C)[C@@H]3[C@H]2O)CC1 30883928 JOLQLCYXIPZISR-PHCNURHLSA-N 484.681 4.268 0 40 JIAB biogenic,in-vitro COc1cc(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c(OC)cc1Cl 30955463 ZWOCMQOJFWWFPT-UHFFFAOYSA-N 456.930 4.258 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(OCc2nccn2C)cc1 32936724 LHFYNVXSDCRXAQ-UHFFFAOYSA-N 461.349 4.407 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc4c(c3)OCCCO4)cc2)c1 32945532 PYMCXHCATJQHKX-UHFFFAOYSA-N 496.585 4.307 0 40 JIAB COc1ccc(-c2noc(-c3cn(CC(=O)N(C)c4ccccc4)c4nc(C)ccc4c3=O)n2)cc1 33284150 UKAHXDUQUKRFAQ-UHFFFAOYSA-N 481.512 4.094 0 40 JIAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2)CC1 33309886 NMWWCVMJNWYPOT-UHFFFAOYSA-N 477.634 4.468 0 40 JIAB COc1cccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 44792354 LBMIOMPLAYWALC-UHFFFAOYSA-N 470.616 4.107 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2C)nc1O 44803238 QTTYZAJMMDWXBA-OAHLLOKOSA-N 451.552 4.247 0 40 JIAB C[C@@H]1CCC[C@@H](N(Cc2c(F)cccc2Cl)C(=O)C2CCN(S(C)(=O)=O)CC2)[C@@H]1C 58182325 VCMZNOAMFDOBRY-WHSLLNHNSA-N 459.027 4.304 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)c2c[nH]c3ccccc23)cc1 62640162 RJOPHKPUZPBPFF-OWAUWMPXSA-N 496.611 4.292 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O 67219395 IVQYKPOBLHRBER-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB CCc1cccc(C)c1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 67219515 GKMCVQQTRDAZGL-UHFFFAOYSA-N 477.542 4.368 0 40 JIAB CCOC(=O)c1cccc(/N=c2\oc3ccc(Cl)cc3cc2C(=O)NC[C@H]2CCCO2)c1 67292884 YTKDFRYFJDBNQF-DASRABTFSA-N 454.910 4.404 0 40 JIAB O=C(O)[C@H](COCc1ccccc1)N(C(=O)OCC1c2ccccc2-c2ccccc21)P(=O)(O)O 98073403 HDKXBXHVWSEBEV-QHCPKHFHSA-N 497.440 4.000 0 40 JIAB O=C(O)c1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)cc1 100195634 VCXGVYWIXAQPOL-IUCIOQMXSA-N 476.558 4.272 0 40 JIAB CCCCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CC)cc1 100820307 JIRHDPRHCAEOLW-VHXPQNKSSA-N 475.636 4.283 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 102862238 TUNZUIDDKABGKM-UBFVSLLYSA-N 458.514 4.372 0 40 JIAB O=Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 104850544 JUBHNFTUFSVYOJ-XMMPIXPASA-N 454.482 4.214 0 40 JIAB CC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 138574694 YDVOZDISBLZKBG-UHFFFAOYSA-N 450.413 4.199 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)c(C)c4)cc3)C2)cc1 139487869 QKDNLEQFEJTBOR-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222527461 SJCYZIWXQUCSKM-QGZVFWFLSA-N 463.965 4.397 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 223048538 WDYJTDCOLYNHCI-CLOONOSVSA-N 480.586 4.146 0 40 JIAB O=C(NCc1cccnc1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076285 ZWUXRJAANCRHGW-MUUNZHRXSA-N 479.580 4.417 0 40 JIAB O=C(NCCOc1ccc(F)cc1)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 223421966 CSGCNQGAXZLXPI-RUZDIDTESA-N 450.535 4.409 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2cccc(C)c2)cc1 223543520 AMCAUOFLQGMTLI-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1C 223731365 OIPIRGNOMZYGGC-VWLOTQADSA-N 460.574 4.159 0 40 JIAB CC(C)Sc1nnc(NC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 224799896 HKJBEEDWQGVJSI-UHFFFAOYSA-N 482.575 4.242 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)O2 224883451 SEUWOIKBRWFCMH-NRFANRHFSA-N 492.475 4.489 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 225323626 MRODCKSLRJMMAT-QHCPKHFHSA-N 456.558 4.469 0 40 JIAB Cc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1C[C@@H]1CCCO1 225683499 ZCUUQOKZJPWFSN-YMSRPXOMSA-N 489.645 4.372 0 40 JIAB CC(C)CN1C(=O)CCC[C@]12CN(C(=O)c1cncc(-c3cncnc3)c1)C[C@H]2c1ccccc1 257241594 HYQDTLNWYUUMAL-LBNVMWSVSA-N 469.589 4.186 0 40 JIAB Cn1c(=O)n(C)c2cc(CCC(=O)N3CCC[C@@H]3c3cncc(Cc4cccc(Cl)c4)n3)ccc21 257251809 JSIHJYFHWPNMAR-HSZRJFAPSA-N 490.007 4.208 0 40 JIAB COc1ccc([C@@H]2C[C@]3(C)NC(=O)CCC[C@@H]3N2CC(=O)Nc2cccc3c2CCCC3)cc1 257278902 OEDFIUFGCHEOHX-VBOOUTDYSA-N 461.606 4.387 0 40 JIAB C[C@]12C[C@@H](c3ccc(F)cc3)N(CC(=O)Nc3ccc4c(c3)OCCCO4)[C@H]1CCCCC(=O)N2 257282320 OTHBDYWOHPZNBD-DDZLNHKNSA-N 481.568 4.190 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408642992 QHWGJNOKFYTTCM-ORYQWCPZSA-N 480.948 4.287 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)c(C)c2)cc1 408675009 OQCFHLLKOXOXRV-UHFFFAOYSA-N 462.474 4.100 0 40 JIAB Cc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Br)cc2)cc1 409055347 KYZMDGRSXLMGMN-LMOLPZMTSA-O 477.382 4.082 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 409085904 XGTGHUSIXVFXDX-ASSGYOTOSA-N 495.604 4.191 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409124325 BKBLOIKNFWVLSI-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3Cl)C(C)C)n2C)cc1 409357390 IZIQTPDQFYXJPZ-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB COc1c2c(cc3c1[C@H](Cc1ccc(NC(=O)c4cccnc4Cl)cc1)N(C)CC3)OCO2 524729398 RRMDJTLJXNRICM-IBGZPJMESA-N 465.937 4.496 0 40 JIAB biogenic Cc1cccc(C)c1C(=O)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574934 CAIONIQZOLYTGG-UHFFFAOYSA-N 464.606 4.223 0 40 JIAB CC(C)[C@H]1COc2ccccc2C(=O)N(C)CCCCCN1C(=O)Cc1ccc2c(c1)OCO2 1615111684 NCBXCBNIANVSGW-JOCHJYFZSA-N 466.578 4.146 0 40 JIAB CO[C@@H]1CCN2C[C@@H]1CCCCN(Cc1nccn1C(C)C)CCOc1cccc(c1)C2=O 2037980811 JGSGPOMIXSLFBM-LADGPHEKSA-N 454.615 4.006 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccccc1Cl 666091 DZLNHGYPCSDYBO-UHFFFAOYSA-N 456.995 4.110 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)cc2)CC1 792951 PHXNVOQCEARPNR-UHFFFAOYSA-N 476.664 4.195 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C2CCCCC2)cc1 913950 SZXYXWHNSCVRAA-UHFFFAOYSA-N 468.575 4.147 0 40 JIAB Cc1ccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)CC2)cc1 1324758 SJMLSBDGDJFRNU-UHFFFAOYSA-N 484.604 4.189 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C(=O)NC2CCCCC2)cc1 1335956 NGAPVJYBRJSIDX-UHFFFAOYSA-N 477.561 4.352 0 40 JIAB COc1cc2c(cc1OC)[C@H]1Cc3c(cnc4nc(SCc5ccc(C)cc5)nn34)C(=O)N1CC2 1390439 IVEYFPQXRQHXLU-HXUWFJFHSA-N 487.585 4.038 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(Cc3ccccc3C)c3cc(OC)c(OC)cc3c2=O)cc1 2693462 PBOOSYRSZYSREW-UHFFFAOYSA-N 479.554 4.217 0 40 JIAB C[C@]12CCC(=O)N1[C@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1)CS2 3378098 XHIFUOUMAUFXOL-JTSKRJEESA-N 460.939 4.068 0 40 JIAB COc1ccc(-c2nc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3F)sc2C)cc1 3388792 CWCKYABPNIVBLX-SFHVURJKSA-N 475.567 4.058 0 40 JIAB Cc1cc(C)c(C(=O)COC(=O)CCNS(=O)(=O)c2c(Cl)cccc2Cl)cc1C 3412649 OAYDEHABQZHQMO-UHFFFAOYSA-N 458.363 4.013 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3CCCCCC3)nnc12 3524430 ISYKYZRXAAPUPT-UHFFFAOYSA-N 461.591 4.145 0 40 JIAB C[C@@]1(O)CC(=O)[C@@H](C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@@H]1C(=O)OCc1ccccc1 8438712 BJFJOFPCYFADAC-YIPGRGJBSA-N 472.537 4.213 0 40 JIAB CCN(C(=O)CSc1ncc(S(=O)(=O)c2ccc(C)c(Cl)c2)c(=O)[nH]1)c1cccc(C)c1 8609628 GPTNQELZNZLXEL-UHFFFAOYSA-N 492.022 4.018 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N[C@@H](C)c2ccccc2)s1 8610536 AZWCJWBWTQYBIJ-HNNXBMFYSA-N 450.607 4.251 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(OC(=O)c3ccco3)cc2)cc1 8922169 BHNHBTGDRAIJNB-UHFFFAOYSA-N 465.458 4.042 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)c(CNc3ccc(C)cc3)cc3cc4c(cc32)OCCO4)c1 9225244 OLMHQOZYULYQBJ-UHFFFAOYSA-N 485.540 4.341 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2Cc2ccco2)cc1 9308257 UBLCSQBIXUMZBB-UHFFFAOYSA-N 462.531 4.412 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4ccc(C(=O)O)cc4)c(Cl)c1=O)(C3)C2 9347784 OBASUWYOBQJHAM-KCTCVGQSSA-N 457.914 4.109 0 40 JIAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H](c3ccccc3)C2)c1 9380962 GYRKVGHRQGHHLJ-JOCHJYFZSA-N 490.006 4.252 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccc(F)cc1)N(C(=O)N[C@@H](CC(C)C)C(=O)NC1CC1)CC2 9418895 QKXKNJANJPGVIX-WIOPSUGQSA-N 483.584 4.193 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)c2ccccc2)cc1 9451373 BAIDXACTOJCIDS-VWLOTQADSA-N 477.538 4.343 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3o2)cc1S(=O)(=O)N1CCCCCC1 9508264 KNEYRDPXDXQZQV-UHFFFAOYSA-N 459.593 4.432 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)c2ccc(S(C)(=O)=O)cc2)cs1 9549839 VXADOKDIKMELAN-UHFFFAOYSA-N 482.377 4.342 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 9632912 SOUUOOYEVMEQHH-UHFFFAOYSA-N 464.971 4.009 0 40 JIAB CCOc1ccc(CCNC(=O)Cn2c(-c3cscn3)nc3ccccc32)cc1OCC 9635297 IYXSWCQZFRWWHP-UHFFFAOYSA-N 450.564 4.316 0 40 JIAB Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1 9641235 NJZWYGYAQJFMOH-SFTDATJTSA-N 497.661 4.438 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccc(C)cc4C)cc32)cc1 9739238 FAJAKWHLJYIQOY-UHFFFAOYSA-N 477.586 4.331 0 40 JIAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccccc1C 9752807 DMDIRROTHCYDHK-AREMUKBSSA-N 475.545 4.361 0 40 JIAB CCOc1ccc2nc(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)[nH]c2c1 9791727 QMWQBABOYPSLNN-UHFFFAOYSA-N 495.026 4.130 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cc1 9885295 DZOYILUWUZQJLZ-UHFFFAOYSA-N 483.634 4.051 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1 9974770 ZEHWMJZGCVFHTN-CQSZACIVSA-N 457.379 4.350 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@@H](C)C2)c1 10542249 OFMBVHLGSLDGNM-MRXNPFEDSA-N 462.999 4.362 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CCn3c(-c4ccc(C)cc4)n[nH]c3=S)cc2C)CC1 11324136 ZNMYOGWANXORKV-UHFFFAOYSA-N 464.639 4.395 0 40 JIAB COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1 11612436 FRVGAVNSDQEOHS-UHFFFAOYSA-N 450.560 4.273 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4ccc(C)c(C)c4)c3N)n2)cc1OC 12415436 YBFRGDHGLNCIAF-UHFFFAOYSA-N 494.577 4.177 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC[C@H](C)c3ccccc3)nnc12 12590735 QTQBHDWDRXPEJE-RBUKOAKNSA-N 477.634 4.491 0 40 JIAB COc1ccc([C@H](NC(=O)CN2CCC(C(=O)Nc3ccccc3)CC2)c2ccccc2)cc1 12691969 XXPDGYOPMGWZIN-HHHXNRCGSA-N 457.574 4.252 0 40 JIAB CNS(=O)(=O)Cc1ccccc1CNC(=O)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C 12894625 AMZQEONTXJPPGR-IBGZPJMESA-N 491.963 4.161 0 40 JIAB O=C(O)c1cc(S(=O)(=O)Nc2ccc(OC(F)F)c(Cl)c2)ccc1Br 12928177 SFCBWJLOCSODGI-UHFFFAOYSA-N 456.648 4.203 0 40 JIAB COc1ccc2c(Cl)c(C(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)sc2c1Cl 13016682 DYHPZVCVSQSACF-UHFFFAOYSA-N 453.303 4.111 0 40 JIAB CCc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)n2)cc1 13109788 KFHISKPELSNAQC-UHFFFAOYSA-N 492.022 4.299 0 40 JIAB CCN(CC)c1ccc(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1 13495589 IUVHZAUMSVAROC-UHFFFAOYSA-N 481.394 4.304 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499341 ZBAVANQLGGYWOK-RUZDIDTESA-N 474.609 4.056 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 13567058 XYCNXMKWKIXDCL-UHFFFAOYSA-N 466.559 4.163 0 40 JIAB O=S(=O)(c1ccn(S(=O)(=O)c2ccccc2)c1)N(Cc1ccccc1)Cc1ccccc1 13585774 RMWNIWSBTSKPTR-UHFFFAOYSA-N 466.584 4.116 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1 13648881 JNYLKPHSFYHYBZ-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(Br)c(Cl)c1)N(c1ccc(F)cc1)S(C)(=O)=O 13715748 LANUPRCPPPJJHR-INIZCTEOSA-N 463.756 4.425 0 40 JIAB CCc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13751813 FSGPFYSEOIABHK-FXAWDEMLSA-N 450.000 4.194 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 14085522 CSPQXRUPKBAZCB-QHCPKHFHSA-N 490.581 4.187 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1 14691848 AWPADPJEHJLESY-UHFFFAOYSA-N 493.610 4.119 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4)c3)nc2s1 15771898 DNJAEPOMKZCKBL-UHFFFAOYSA-N 462.531 4.103 0 40 JIAB COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(N)=O 16576117 USGFACOZHHYGGR-QRYOHXEKSA-N 451.405 4.016 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c1OC 16960742 ZQPZECMWIDBTND-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc12 19134629 UZWGEFSDVVYUBB-HHHXNRCGSA-N 476.584 4.327 0 40 JIAB CCN(CC(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930183 RLLLAOXSWAKOQP-UHFFFAOYSA-N 450.866 4.017 0 40 JIAB O=C(Nc1cccc(F)c1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(Cl)cc1 20323580 HSAUXPPPNRFDJK-ROMGYVFFSA-N 471.897 4.272 0 40 JIAB O=C(NCCCc1ccccc1Cl)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20483324 BWVRUELOULGLSH-JOCHJYFZSA-N 463.043 4.063 0 40 JIAB C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4ccsc4)nc3[C@@H](C)[C@@H]2[C@H]1O 20504535 LDJKVVLRRCECGC-GOJKFUQTSA-N 473.708 4.335 0 40 JIAB biogenic,in-vitro CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20675655 KRXVZXSCURXQGF-GOTSBHOMSA-N 495.576 4.368 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1C 22247565 KZNJHEFDHFINDM-UIOOFZCWSA-N 492.641 4.477 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccccc2OC)cc1 22362909 KGIFXZZTLKKDTP-QHCPKHFHSA-N 480.586 4.093 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cs1 23248691 JXHSVJODCFTCLW-UHFFFAOYSA-N 481.597 4.032 0 40 JIAB COc1ccccc1CSc1nnc(Nc2ccc(OC(F)F)cc2)c(=O)n1-n1cccc1 28534937 JNKBDMMQOGQPLC-UHFFFAOYSA-N 471.489 4.397 0 40 JIAB O=C(Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21)Nc1ccc(F)c(Cl)c1 32615526 HAFSMJHFMWOOFL-UHFFFAOYSA-N 473.917 4.144 0 40 JIAB COc1cc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c(C(=O)O)cc1OC 32913812 HQADQXCPIUKINV-ZHACJKMWSA-N 484.512 4.361 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1C 32971025 VJRUYMMPNNZIMM-OAHLLOKOSA-N 450.582 4.049 0 40 JIAB COc1cccc(N2CCN(C(=O)c3ccccc3SCC(=O)N3CCc4ccccc43)CC2)c1 32981784 OHZFSYFEOHYQOL-UHFFFAOYSA-N 487.625 4.339 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)c5ccc(C(C)(C)C)cc5)CC4)nc3s2)c1 32996248 MROLJZAWDHQDQF-UHFFFAOYSA-N 487.629 4.386 0 40 JIAB CSCC[C@@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1cccc(-c2ccnc(C)n2)c1 33124347 QQWQZLWHLJRUTC-HRNYAPDYSA-N 482.631 4.103 0 40 JIAB CCOc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@H]3CCS(=O)(=O)C3)n2)cc1 33325864 PFYIWVWJMWUFMR-FQEVSTJZSA-N 453.564 4.178 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O 33459529 KUNBNNYDWQSATO-FRKPEAEDSA-N 483.290 4.411 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 34896521 FGLGGOMKXHDXQW-UHFFFAOYSA-N 457.640 4.187 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3cc(C)ccc3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313441 SWWNABMULPQJBQ-RUZDIDTESA-N 455.514 4.037 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 35363863 OEMOBXILVBMUHM-FKPFRUIKSA-N 477.564 4.318 0 40 JIAB biogenic O=C(NCCc1ccc(O)cc1)c1ccc2c(=O)n(-c3cccc(C(F)(F)F)c3)cnc2c1 36353566 ZLPDOLCNDFHDNM-UHFFFAOYSA-N 453.420 4.083 0 40 JIAB CCOC(=O)N[C@H](CNC(=O)c1c(C)nn(-c2ccc(Br)cc2)c1C)CC(C)C 40154903 NCNDNYIEAJZCQD-KRWDZBQOSA-N 465.392 4.142 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1cc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1 41024957 OHGWPMZOPBDREP-LJQANCHMSA-N 473.982 4.197 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(C)cc2)n1 41156920 VQGYROUKOPJJLA-INIZCTEOSA-N 453.033 4.431 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 44847573 RNTUIRREHDWAME-UHFFFAOYSA-N 452.576 4.370 0 40 JIAB CC(=O)Nc1ccc2c(CSc3nnc(-c4ccc(C(C)(C)C)cc4)n3N)cc(=O)oc2c1 49574054 HOOUQJOUAGUHOB-UHFFFAOYSA-N 463.563 4.314 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2CCn3cccc3[C@@H]2C)c1C(=O)N1CCOCC1 57273803 SPDQHEZNGPPPRU-IBGZPJMESA-N 478.618 4.013 0 40 JIAB O=C(CN[C@@H](c1ccccc1)c1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 57290205 WMMVNCHYGFGWQN-DEOSSOPVSA-N 488.009 4.425 0 40 JIAB COc1cc(/C=C/C(=O)N[C@@H](C(=O)O)C(C)C)cc(Br)c1OCc1ccccc1F 62715625 FCAULDILKIOKMS-NDDJGDGRSA-N 480.330 4.414 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c1 67689919 LFVFCCSKIXUJOS-UHFFFAOYSA-N 482.562 4.335 0 40 JIAB COC(=O)C[C@H](c1cc2ccccc2n(C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115931 SJFVAXFKSMYKKK-HXUWFJFHSA-N 497.503 4.418 0 40 JIAB biogenic O=C(Nc1ccc(C23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 100739316 RCHTTZGUWMPQJD-LNXYEHLSSA-N 480.630 4.306 0 40 JIAB CN1[C@@H]2CC[C@@H]1[C@H]1N=NN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@]1(N1CCOCC1)C2 104232660 UCRXMODNWGXRKZ-VDHUWJSZSA-N 463.426 4.175 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 108078251 VDCKZPFROQBYTE-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB CC[C@@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 222726864 ZLAAHFUCNXBOQH-GUYCJALGSA-N 487.405 4.187 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)S(C)(=O)=O 223094974 URJZPQKBWOGYPI-UHFFFAOYSA-N 465.000 4.352 0 40 JIAB CCc1ccccc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223473054 QNURWMZJEBUKEC-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(Br)cc1 223697980 USENKLQNJQAIMD-SFTDATJTSA-N 485.407 4.170 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCc3ccc(F)cc3)cc2)S(C)(=O)=O)cc1C 223792638 XFVODYHDXXKRLV-UHFFFAOYSA-N 454.567 4.381 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)cc1 223798027 MXSOFTPPBCEGPG-UHFFFAOYSA-N 466.603 4.414 0 40 JIAB COc1ccccc1N(CCCC(=O)Nc1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 224427691 SHMVTBAGRXYRFD-UHFFFAOYSA-N 468.575 4.459 0 40 JIAB COc1ccc([C@H](CC(C)C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3C)s2)cc1 224498257 ZVONSGZCPWXBEB-IBGZPJMESA-N 474.608 4.173 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1 224759932 QEKQAHMUWPLVOK-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224760729 WWZOEJWNODCHKX-UHFFFAOYSA-N 470.522 4.255 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1CN1CCCCC1)S(C)(=O)=O 224847267 CARKYVZCNAQKPM-UHFFFAOYSA-N 492.085 4.497 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1Br 225000088 LQZKACCSIUTCMQ-KRWDZBQOSA-N 491.426 4.342 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3cc(C)ccc32)cc1 225045813 SYROWQTXLLXCAC-VWLOTQADSA-N 494.613 4.097 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1 225260192 KKDQURRVKIWHJC-SFHVURJKSA-N 461.400 4.470 0 40 JIAB CCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C 225477797 RRGLCRMPMMAZEH-PKTZIBPZSA-N 499.662 4.077 0 40 JIAB S=C(NCc1ccc(-c2ccc(Cl)cc2)o1)Nc1nc(Cl)cc(N2CCOCC2)n1 225923100 NHQQSVKIIGZMKF-UHFFFAOYSA-N 464.378 4.367 0 40 JIAB CC1(C(=O)N2CCC[C@H](c3nccnc3Oc3ccccc3)C2)CCN(c2ncccn2)CC1 257228285 FTHRXKXHCQESLQ-FQEVSTJZSA-N 458.566 4.072 0 40 JIAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccccc2)Cc2cccc(OC)c2OC)c1 257230655 GDHRCNSDFWGFKT-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB Cc1cccc(C2(C(=O)N3CCC(CC(=O)Nc4ccc5nccnc5c4)CC3)CCOCC2)c1 257244170 IKEQSCXRGNVLEV-UHFFFAOYSA-N 472.589 4.254 0 40 JIAB Cc1cccc(C2(C(=O)N3CCC4(CC3)C[C@H](Oc3ccccc3F)CO4)CCOCC2)c1 257296504 RDDNTVOUGXCAPH-QFIPXVFZSA-N 453.554 4.411 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(Cl)cc2)C1 260728461 BMODFFVUGHFGNP-GDBMZVCRSA-N 471.406 4.280 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2)c1 260830694 QDYHCFYJLZWGIF-JOCHJYFZSA-N 450.604 4.414 0 40 JIAB COc1ccccc1CNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2)c1 408556262 HIDUZHWXQMEGHO-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2Br)C1 408559854 NBYMPHWPFBTGMX-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(F)cc3F)C2)cc1Cl 408635861 KPEHGFATWGBBNZ-ZDUSSCGKSA-N 458.914 4.056 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC(C)=CC[C@H]4C3=O)cc2)CC1=O 408640299 IRFUSVAZWJAIIN-PTUXOGIPSA-N 472.541 4.053 0 40 JIAB O=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c(I)c1 408853201 ZREQLIWLJWDLCJ-UHFFFAOYSA-N 461.049 4.174 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C1=O)Nc1ccc(F)cc1 409233221 DPGOTMHTOJHQRA-OEAKJJBVSA-N 486.478 4.499 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)cc1 409267308 UTGPJIPTHPJKMD-UHFFFAOYSA-N 458.967 4.398 0 40 JIAB CC(C)CCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 409320534 QJTPOUDPNSWYCT-UHFFFAOYSA-N 487.847 4.456 0 40 JIAB CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1Br 409342004 CQMUIQDPDWFMFC-BOPFTXTBSA-N 467.385 4.143 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409358499 UZCRJAYTKQVACF-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc(Br)ccc1O 409411124 CSRZPLYKFGMQPO-UHFFFAOYSA-N 451.321 4.303 0 40 JIAB O=C1NCCOCCOc2ccc(C(=O)Nc3cccc(Cl)c3)cc2Cc2cccc1c2 643575793 ONPQTBNEUCYTRO-UHFFFAOYSA-N 450.922 4.322 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)NC[C@H]3CCCN(C)C3)cc2Cc2cccc(c2)C1 643580603 PLKMVSROCVLZTA-AREMUKBSSA-N 493.692 4.216 0 40 JIAB COc1ccc(C(=O)[C@@H](NCc2cccc(-c3nccs3)c2)c2oc(C)cc(=O)c2O)cc1 1547139183 LPPTYMPKGPBEAS-OAQYLSRUSA-N 462.527 4.500 0 40 JIAB biogenic CCc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(Cc2ccc(F)cc2)C3=O)on1 2037873434 JUAAISKRNKAACF-NOZRDPDXSA-N 491.563 4.133 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)cc2c1 1224794 XFHXRSQPDABFNG-AREMUKBSSA-N 478.556 4.114 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2Cl)cc1 1346517 MYMKECFTLUHBMS-UHFFFAOYSA-N 452.927 4.158 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1C 1373041 QDSGOULEPVJBIM-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1ccc(OC)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374355 WZLOKHSVMSGUFK-XMMPIXPASA-N 490.608 4.440 0 40 JIAB O=C(O)CC12C[C@@H]3C[C@H](C1)CC(n1ncc(Nc4cccc(C(=O)O)c4)c(Cl)c1=O)(C3)C2 2434062 PQKVHUAWOIGWHF-KCTCVGQSSA-N 457.914 4.109 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3OC)cc2)cc1 2651471 QTRFGQJUFLMGNB-UHFFFAOYSA-N 482.558 4.339 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1 3249728 DIVFITUAIXNHOJ-UHFFFAOYSA-N 499.972 4.135 0 40 JIAB COC(=O)c1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(C)c2C)cc1 3269155 SGLCWESUGICZLW-UHFFFAOYSA-N 487.581 4.198 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2c(Br)cc(Br)cc12)C(N)=O 3369976 ZRILASCEMHTYOD-SNVBAGLBSA-N 478.140 4.457 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1 3443839 AZRGHCNDFBSCSM-UHFFFAOYSA-N 452.891 4.050 0 40 JIAB COc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc3c(c2)OCO3)c1 3656151 WEBIOEXTPTUPSF-QHCPKHFHSA-N 459.429 4.415 0 40 JIAB CO[C@@H]1O[C@H](C)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5664970 QMEUMOLROUFAFX-DVVHSBIUSA-N 490.508 4.054 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 6973733 LLBLEYWGDNPPIV-RUZDIDTESA-N 489.601 4.335 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4ccccc4C)cc3)nc2s1 8607900 VWHOMZBEUAMKKA-UHFFFAOYSA-N 476.558 4.411 0 40 JIAB COc1ccc(Cn2c(N)c(S(=O)(=O)c3ccc(OC)cc3)c3nc4ccccc4nc32)cc1 8836608 RCNKKNKOQMKPHQ-UHFFFAOYSA-N 474.542 4.065 0 40 JIAB COC[C@@H](C)n1c(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)nc2ccccc2c1=O 8987730 XGAOFSIWNYPAGJ-CYBMUJFWSA-N 483.985 4.060 0 40 JIAB CCc1ccccc1-n1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nnc1N1CCOCC1 9209131 ZBXWSBRNQQPCGH-GOSISDBHSA-N 491.617 4.382 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc(OC)c(OC)cc32)c1 9228310 XRKFWWPFMCLQIF-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB O=C(NCCCN1CCCC1=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccc(F)c1 9335858 PQJTUYFHVZUHMZ-UHFFFAOYSA-N 471.536 4.028 0 40 JIAB COc1ccc(C(=O)CSc2nc3ccccc3c3nc(-c4ccncc4)nn23)cc1OC 9482936 RTEMLBFGSQVLCW-UHFFFAOYSA-N 457.515 4.332 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)c(=O)c12 9603928 OBKKADAPFCPKQJ-OAHLLOKOSA-N 458.543 4.197 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 9672505 GMOISZZWCJEHFU-DEOSSOPVSA-N 486.494 4.028 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 9684773 GWGPUKZKZGAMES-UHFFFAOYSA-N 495.626 4.151 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(C)c(Cl)c3)cs2)cc1 9828662 PTRRBDDUHFPWFG-UHFFFAOYSA-N 451.957 4.096 0 40 JIAB COc1ccc(N([C@H](C)C(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1Cl 10371807 RANIIGJJTPJXEV-CYBMUJFWSA-N 477.435 4.065 0 40 JIAB CC(C)CCSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCC1 10419650 HBBXOBICTKJBSW-UHFFFAOYSA-N 464.657 4.219 0 40 JIAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11917073 BDCRDYGLYVTFEL-FQEVSTJZSA-N 456.539 4.181 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc2ccccc2n1 12548623 WMGPZXAFOSRIIH-UHFFFAOYSA-N 461.499 4.059 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)Nc2ccc(C)c(S(N)(=O)=O)c2)cc1 12737941 MIQNAQXDFXUVFM-UHFFFAOYSA-N 463.559 4.371 0 40 JIAB C[C@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)c1nc2ccccc2s1 12810098 BRBNUNZHCWDYJS-AWEZNQCLSA-N 488.616 4.221 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2oc3ccc(Br)cc3c2C)CC1 12812467 UWQDZKJDLFOQLY-UHFFFAOYSA-N 484.394 4.463 0 40 JIAB Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)NC(C)C)c(C)c12 12897324 BIDKGVKJGIQBFM-NRFANRHFSA-N 474.557 4.259 0 40 JIAB biogenic O=S(=O)(c1cc(Cl)ccc1Cl)N1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1 12923539 UDKGLUWZUYXHOU-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1cccc(I)c1 12979379 KLYQRHYBCOEOTP-UHFFFAOYSA-N 493.351 4.430 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 12983976 BYLULHBRKAAUJB-UHFFFAOYSA-N 474.521 4.119 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 12987176 FTFIJZIXIMWDCU-UHFFFAOYSA-N 475.517 4.135 0 40 JIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc([C@@H](C)Oc2ccc(F)cc2)o1 13023652 LZQRBGYBMLSZAL-CRAIPNDOSA-N 473.526 4.129 0 40 JIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1 13055919 SSQLLJIGTUGFAT-UHFFFAOYSA-N 480.561 4.381 0 40 JIAB O=C(O)c1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 13092160 FHRHUKYLGVVGEV-UHFFFAOYSA-N 479.341 4.422 0 40 JIAB CCOc1ccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)cc1S(=O)(=O)N1CCCC1 13102394 WSXBJCLYWPHCFW-UHFFFAOYSA-N 499.589 4.306 0 40 JIAB CCCn1c(C)cc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)n2)c1C 13131953 VWSNADXRHSBEDQ-QGZVFWFLSA-N 480.590 4.401 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1C 13506705 JKZCGBJECKKMFX-XMMPIXPASA-N 463.534 4.053 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)cc1Cl 13572851 PSMOQQDJDDEZEF-OAGGEKHMSA-N 462.040 4.275 0 40 JIAB CCCNC(=O)[C@@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)[C@H](C)CC 13593360 HQTKJGYITDVCFF-QPPBQGQZSA-N 450.627 4.044 0 40 JIAB Cc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13679639 JPEFOCUJTJTESX-SFHVURJKSA-N 455.407 4.160 0 40 JIAB CC(C)(C)OC(=O)NCC1CCC(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 13685811 SAZJSMWBOZPESK-UHFFFAOYSA-N 451.007 4.481 0 40 JIAB COc1ccc(CNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13736392 IYVLKFAUHSBDQM-UHFFFAOYSA-N 468.487 4.159 0 40 JIAB O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)Nc1ccccc1Sc1ccccc1 16043524 PMJNAOYFVNNPDW-HMMYKYKNSA-N 493.654 4.395 0 40 JIAB COc1c(Br)cc(Br)cc1C(=O)Nc1sc2c(c1C(N)=O)CCC2 16194466 DYYOBPIMSZRUEY-UHFFFAOYSA-N 474.174 4.122 0 40 JIAB CCCCCCOc1ccc(/C=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1 16742077 VEOOLKMVKFQBSC-FLVGQNKLSA-N 463.559 4.170 0 40 JIAB CCOC(=O)CSc1nnc(CSc2nc3sc(C)c(C)c3c(=O)[nH]2)n1-c1ccccc1 16755252 YPKAXFSJZVJSOJ-UHFFFAOYSA-N 487.632 4.130 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1 18126974 XKCZHOYDEVJRJF-RTBURBONSA-N 457.313 4.185 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)Cc1ccccc1 20013768 BCSAJMJJPZKOBP-XMMPIXPASA-N 478.614 4.388 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2Cl)cc(OC)c1OC 20153488 UIZDISPHVFTMIZ-UHFFFAOYSA-N 476.938 4.245 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3Cl)cc2)cc1 20492145 JXGCPWWZYPAVHD-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB O=C(c1cn(CN2CCOCC2)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20649726 CMCVUCKVSAAIFN-UHFFFAOYSA-N 494.639 4.478 0 40 JIAB COc1ccc(/C=C/C(=O)OCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)cc1OC 21167248 YAIPGNJPGNZOHC-UXBLZVDNSA-N 495.553 4.326 0 40 JIAB O=C(c1ccc(Cn2nnc3ccccc32)cc1)N1CCN(Cc2ccc(Cl)s2)CC1 23967970 RZTMDWIBRGDOLV-UHFFFAOYSA-N 451.983 4.153 0 40 JIAB Cc1cc(NC(=O)c2cc(Br)cc(Br)c2O)ccc1N1CCN(C)CC1 23989877 DXPYNQABPXOQQC-UHFFFAOYSA-N 483.204 4.230 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)n1N 24755996 JODHFEJUXZRHSR-HXUWFJFHSA-N 488.573 4.039 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN(C)C)cc1 27026668 SLDGZAYUYQRKDG-IZHYLOQSSA-N 472.680 4.431 0 40 JIAB COc1ccc(OCc2noc(CN3CCN([C@H](C)c4nc5ccccc5s4)CC3)n2)cc1 28634899 IFSXJAXKQVPJAG-QGZVFWFLSA-N 465.579 4.146 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)COc1cccc2c1CCC[C@@H]2O 32745303 XPYTVZSCKJXVLC-QFIPXVFZSA-N 476.529 4.343 0 40 JIAB Cc1sc2nc(CSc3ccc(Cl)cc3)nc(NCCN[C@H]3CCS(=O)(=O)C3)c2c1C 32809991 MELMAALIJNIDCH-INIZCTEOSA-N 497.111 4.442 0 40 JIAB COc1cc(C(=O)NCc2ccc(Cn3cncn3)cc2)ccc1OCc1ccc(Cl)cc1 32868945 SYOUGDYZFDCGEG-UHFFFAOYSA-N 462.937 4.497 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)/C=C\c1ccc(Br)o1 33472607 UFGHWGYOEYWKMJ-VURMDHGXSA-N 465.344 4.328 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33861368 ZDAPTDJASRLXAV-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4ccc(Cl)c(F)c4)no3)ccc2c(=O)n1CCc1ccccc1 38652347 CYHDUEUBRRTFFY-UHFFFAOYSA-N 462.868 4.442 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)Nc1ccccc1F 38653469 IGZVARYGVMMIDY-UHFFFAOYSA-N 450.495 4.265 0 40 JIAB CCc1cccc2c(/C=C3\NC(=S)N(c4ccccc4)C3=O)cn(CC(=O)N3CCCCC3)c12 39556287 UHQNWNWGYXPOLE-KQWNVCNZSA-N 472.614 4.478 0 40 JIAB O=C(NCCCc1ccccc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 44850153 LHBKFSIXVFIILH-UHFFFAOYSA-N 469.434 4.284 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4cccc(OC)c4)cc3)cn2)cc1 49422184 MDIOWJTXYRHETJ-UHFFFAOYSA-N 456.502 4.453 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)cc1 57472480 XVVMTKVJYYREPW-UHFFFAOYSA-N 453.564 4.350 0 40 JIAB O=C(Nc1ccc(Br)cc1I)c1ccc2nsnc2c1 59294565 HOHTZXAWBHXBEK-UHFFFAOYSA-N 460.094 4.311 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N(CC)[C@H]2CCN([C@@H](C)c3ccccc3)C2)cc1 60127896 CNGNXQSTBLAJST-JTAQYXEDSA-N 457.640 4.061 0 40 JIAB O=C(NC[C@@H]1CCCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)C1)Nc1cccc(F)c1 62613894 XWWIYAASABPAAJ-IBGZPJMESA-N 499.546 4.199 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sccc21)c1ccc(Br)s1 67206516 GDBZBGXQVSSKHU-UHFFFAOYSA-N 475.389 4.174 0 40 JIAB CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 67245953 OQDZKVMLBBJXCO-UHFFFAOYSA-N 491.635 4.372 0 40 JIAB CC(C)(C)c1nc2cc(NC(=O)C3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2o1 69925890 UVFYFXJSRHZULE-UHFFFAOYSA-N 455.580 4.306 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccc(Cl)cc3-c3nc(=O)c(-c4ccccc4)nn3[C@@H]21 72312818 DAFCOGKDPOVGBT-DEOSSOPVSA-N 472.888 4.164 0 40 JIAB Cc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)cc1 89633466 TYPSBKOIQVLVCJ-XMMPIXPASA-N 484.021 4.335 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(Cn3c(SC(C)C)nc4ccccc43)CC2)cc1C 89643276 LGIGDEUMXSZETQ-UHFFFAOYSA-N 458.653 4.118 0 40 JIAB CCOc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2ccccc2)c1 97105729 LNLNMBFMOHQSCP-DEOSSOPVSA-N 463.559 4.448 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCCCCC3)cc1)n2CC 100821102 OJSLUDKLCIQHCH-IZHYLOQSSA-N 487.647 4.427 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2C)cc1 100823854 CHFYKBRMBFTVAP-QOCHGBHMSA-N 472.419 4.318 0 40 JIAB CCOC(=O)CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2 103140806 GUKMPCIUNXOTTR-MNDPQUGUSA-N 488.540 4.044 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCCC1=CCCCC1)Cc1ccccc1 109041674 MFIAHVRDMLUYMR-UHFFFAOYSA-N 456.608 4.201 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](OC(C)=O)C[C@@H]1C[C@H]3O 118930384 RYUNWMNMODIREU-JHLLCLOLSA-N 464.643 4.108 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]2[C@H]2C[C@@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 169678312 QSLWCGBKRYOZIA-MZNAPKCPSA-N 490.606 4.123 0 40 JIAB Cc1ccc(C)c(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 222658831 MTVPBGRZZVJTTJ-FQEVSTJZSA-N 480.586 4.147 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223674965 AQAFFVWYKQOPAH-HXUWFJFHSA-N 457.574 4.442 0 40 JIAB CC(C)c1ccc(OCC(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c(Br)c1 223861306 UHFSNNACVRMZBB-AWEZNQCLSA-N 454.386 4.232 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)c(C)c1 223874582 RWFXMOMEHQGASA-MRXNPFEDSA-N 465.363 4.219 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccccc1 223904895 UHGWVBCHFTXVFC-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COc1cc(CN2CCC(NC(=S)Nc3ccccc3Cl)CC2)cc(OC)c1OC 225227496 WKBQHEOSUNGCEZ-UHFFFAOYSA-N 450.004 4.317 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cccc(Cl)c1 225471473 HVYPCPBZUFCIOD-CQSZACIVSA-N 469.832 4.499 0 40 JIAB CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3cc(-c4csc(NC)n4)ccc3OC)ccc21 226094857 LRUFJGLYWLSLMA-UHFFFAOYSA-N 499.618 4.450 0 40 JIAB COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cc4noc(C(C)C)n4)cc3)CC2)cc1 226095319 ICILXKYMRUSILK-UHFFFAOYSA-N 462.550 4.283 0 40 JIAB CC(C)CN1C(=O)C(=O)N(CC(=O)N2N=C3/C(=C\c4ccccc4)CCC[C@@H]3[C@@H]2c2ccccc2)C1=O 229846335 QBEWJNRUHOQDPH-HCDUBHDXSA-N 498.583 4.256 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2cccc(-c3cncnc3)n2)n1 257272428 NCJHLCRDBVXKAT-QFIPXVFZSA-N 455.497 4.084 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1ccc(Br)cc1F 408561149 QYKATPUCDBISDT-LBPRGKRZSA-N 451.317 4.047 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCOCC1 408625368 SHNXKGTYPYASRN-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408651309 CCNDCVQKKOGYJI-OAHLLOKOSA-N 460.873 4.099 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408651690 NVGWLGNUTULBER-SUWURHHDSA-N 464.949 4.308 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 408661111 DGPASOIETXYGFE-UHFFFAOYSA-N 458.820 4.268 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408674487 ZSYAKTUEVKSFLO-ILWGZMRPSA-N 472.541 4.026 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(C)c2)cc1 408675262 ULCROVOJIDRCMD-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 408926024 MXEFXYHEQVZDPF-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccccc1 408985468 KSNFSWQXVRJLOK-OFVJEAJMSA-N 486.618 4.306 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Br)o3)C2=O)cc1 409108246 SSZHEJOGPYPLLT-NTEUORMPSA-N 451.298 4.116 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccccc3CC)n2CC)cc1 409168545 MJBBXJWCIXSBKH-GOSISDBHSA-N 495.649 4.237 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2s1)NCCOc1ccccc1 409335276 KVFUIFFZSDQVTR-KDURUIRLSA-N 495.626 4.263 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(COc3ccccc3)n2)sc2c1CCCC2 409386330 SGEMGXRRQONXCD-UHFFFAOYSA-N 472.592 4.232 0 40 JIAB CC(C)n1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCc2ccccn2)c2ccccc21 575443446 HVRMXECFAVQOLL-JOCHJYFZSA-N 450.583 4.412 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)c(C)c1 885015 HBOHMPXFNIZLHH-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O 894891 WWDNIGLFCYBDPT-UHFFFAOYSA-N 478.662 4.320 0 40 JIAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccncc1 920087 JZSJKDVXTKVZKV-UHFFFAOYSA-N 462.453 4.085 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)n1 942430 WPGRBUPOUVKXHA-UHFFFAOYSA-N 479.331 4.048 0 40 JIAB O=C1C(Cl)=C(Nc2ccc(I)cc2)C(=O)N1c1ccc(Cl)cc1 949117 VLNASSUOANWOGG-UHFFFAOYSA-N 459.070 4.380 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3cccc(F)c3)cc2)nnc1-c1cccnc1 1342460 FKQYKCXCCDQMQV-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)cc1C 1376211 MLMBKGTYXDSIPF-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccc(F)c2)cc1 1443743 YCKYTEPNMYALEN-JOCHJYFZSA-N 465.456 4.340 0 40 JIAB CCOC(=O)[C@@](O)(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F 2282758 UIEPLLCXKLWRMO-SFHVURJKSA-N 495.306 4.433 0 40 JIAB CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(OC)cc4OC)nc(N)c23)CO1 2391419 KUQWDPPIOOOEPC-JOCHJYFZSA-N 474.608 4.263 0 40 JIAB Cc1ccc(Cn2cc(-n3c(S)nnc3-c3c(Cl)c(C(F)(F)F)nn3C)cn2)cc1 2809253 KJLGTLFMXCEZDJ-UHFFFAOYSA-N 453.881 4.182 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2cc(OC)c(OC)cc2OC)sc2c1CCCC2 3322783 BTTURYKRBKIWEJ-ZDUSSCGKSA-N 491.562 4.013 0 40 JIAB O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)[C@H]1CC(=O)N(Cc2ccccc2)C1 3373205 HOWZRYWHMPRDLI-INIZCTEOSA-N 458.996 4.471 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)[C@H]3CS[C@@]4(c5ccc(F)cc5)CCC(=O)N34)c[nH]c12 3390523 NDFHQNJUSGXMOP-CJFMBICVSA-N 466.534 4.186 0 40 JIAB O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2C(=O)N1c1ccc(Oc2ccccc2)cc1 4278040 SOOGZOPZRBXEDF-YADHBBJMSA-N 497.960 4.020 0 40 JIAB biogenic,in-vitro CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=S)Nc1cccc(Cl)c1 6198461 WLKCWKMNOGFQTR-UHFFFAOYSA-N 487.025 4.103 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(Cl)cc2)c1 8611947 VZMBELUAAJAYDK-NRFANRHFSA-N 486.977 4.112 0 40 JIAB aggregator COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cccc(F)c4N4CC[C@@H](c5ccccc5)C[C@@H]43)C2=O)cc1 8694613 YNACSKIDWWWLQS-XZJVENGMSA-N 499.542 4.412 0 40 JIAB CCOC(=O)C1CCN([C@H](c2cc3ccc(C)cc3nc2O)c2nnnn2C2CCCCC2)CC1 8772708 DYHDEBZAEABVAM-HSZRJFAPSA-N 478.597 4.105 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 8772891 GBXMETNVGNOLGE-VWLOTQADSA-N 473.577 4.408 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@@H]3C2=O)cc1 8783352 CUOKSZOLTLQMCW-HRZAVBMWSA-N 474.310 4.288 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)N1CCC(c2ccccc2)=N1 8878292 JSQOBUGAISDVLH-UHFFFAOYSA-N 497.580 4.451 0 40 JIAB O=C(Cc1ccccc1)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21 8921751 LDEPIUABFBSPQU-DEOSSOPVSA-N 450.332 4.385 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)[C@@](C)(O)CC(=O)[C@@H]2C(=O)Nc2ccccc2)cc1 8927002 SSHMUHGZRLMTMG-CDILPITASA-N 472.541 4.012 0 40 JIAB Cc1cccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c12 8941193 DWGLOWWKQDFFEM-LJQANCHMSA-N 482.334 4.142 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)N[C@@H](C)CCc1ccccc1 9058869 WYENAOCVRLHAJH-PQRZKXTNSA-N 493.673 4.313 0 40 JIAB biogenic CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc2[nH]c(C)c(C)c2c1 9127894 MNFBLEUPRVTZIB-UHFFFAOYSA-N 495.576 4.214 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1cccnc1OCC 9128659 ACTZOGZGHIPTOI-UHFFFAOYSA-N 460.533 4.243 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1Cl 9256589 LNKSJYUNIIJWLV-CQSZACIVSA-N 495.919 4.338 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3ccsc3c2=O)cc1 9274345 VFEBWPNRWKISGT-UHFFFAOYSA-N 479.583 4.282 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCC[C@@H](Sc2nc3ccccc3c(=O)n2Cc2ccco2)C1=O 9283499 CMTYEAFZJVXRKV-JOCHJYFZSA-N 491.544 4.491 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCC2)c1 9288099 KLGSVRNQXWVYSV-QFIPXVFZSA-N 463.534 4.280 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9367920 RIOAWGPKSBBWCB-LJQANCHMSA-N 486.601 4.285 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)CC2)cc1 9427056 CICTUELCSRHGPP-UHFFFAOYSA-N 463.965 4.492 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(C)cc2)[nH]c1=O 9454003 QOPVHOLYWXFBGT-QHCPKHFHSA-N 476.602 4.428 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)n1C 9576147 RQCDJETUKSQPQG-HNNXBMFYSA-N 453.593 4.492 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2[C@@H]1c1cccnc1 9602030 RARJIKWROMHQCS-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB Cc1ccc(C)c(-c2nn([C@H](C)C(=O)NCc3ccc4c(c3)OCO4)c(=O)c3ccccc23)c1 9671563 QPYOUZNRFCQOAQ-GOSISDBHSA-N 455.514 4.286 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1SCc1cccs1 9729223 UVKIJORCJORRQS-UHFFFAOYSA-N 474.629 4.314 0 40 JIAB CCc1ccc(-c2csc(NC(=O)Cc3ccc(S(=O)(=O)N4CCCC4)s3)n2)cc1 9750584 GLEMMJKOFWUSKN-UHFFFAOYSA-N 461.634 4.400 0 40 JIAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCC4)cc3)sc2cc1OC 10220652 NZCUZDPYIBFISJ-UHFFFAOYSA-N 475.592 4.129 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 10281565 RRTGYLVTKNABKP-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB CCOC(=O)c1sc(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1C 10600352 MJCGTSGNIAFFOF-UHFFFAOYSA-N 459.549 4.097 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c(c1=O)S[C@@H](C)C2 11726509 ASLIBVCPHALXAK-JTQLQIEISA-N 493.960 4.329 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1 12539847 XMXMTLQUFQALQA-NRFANRHFSA-N 492.601 4.290 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)NCCn2c(C)nc3ccccc32)cc1OC 12628615 IJWSEUIWRKQLFH-UHFFFAOYSA-N 464.547 4.106 0 40 JIAB CCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 12746551 AIJRYKVPPHVXMW-UHFFFAOYSA-N 495.539 4.032 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2F)CC1 12747307 MIKNZASBQCVMKY-UHFFFAOYSA-N 488.531 4.159 0 40 JIAB C[C@H](NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1ccc2c(c1)OCO2 12911576 MGZCVZBWXWMZSF-HNNXBMFYSA-N 457.548 4.157 0 40 JIAB O=C(Nc1cccc2ncccc12)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12971667 WBMNRWKJMMPVBO-HNNXBMFYSA-N 474.380 4.037 0 40 JIAB Cc1sc2nc(CN3CCC(C)CC3)nc(Sc3nnc(C4CC4)n3CCC(N)=O)c2c1C 13001796 HSVAYPROZPIBAM-UHFFFAOYSA-N 485.683 4.036 0 40 JIAB Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)N2CCN(c3ccccc3Cl)CC2)cc1 13015804 YVBRGRLJUUZLQN-RUZDIDTESA-N 470.038 4.490 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)cc1 13028481 BGDDTNHZGFNUAO-MHZLTWQESA-N 499.615 4.433 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)C2)c(C)c1 13085955 SMGOJZSETLYGNP-QFIPXVFZSA-N 454.578 4.495 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 13113359 HPLOZHACTKKEIK-KRWDZBQOSA-N 473.558 4.442 0 40 JIAB COc1ccc(C(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3cc(Br)ccc32)cc1 13634481 ZWJSKBUPAFLWPM-UHFFFAOYSA-N 499.748 4.460 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CN[C@H](C)c1ccc2c(c1)CCCC2 14125602 XSNCXOPXDQVIGR-MRXNPFEDSA-N 458.400 4.042 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cccc2ccccc12 14255118 RPNMKXOKMCCFAY-QHCPKHFHSA-N 452.510 4.075 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(Br)cc2C)c(F)c1F 14270065 WCTKWTSXKQJLOO-UHFFFAOYSA-N 451.239 4.449 0 40 JIAB CCN(CC)CCn1c(NC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc21 14651311 SGXXHDXCJALMOH-CCEZHUSRSA-N 473.621 4.269 0 40 JIAB O=C(CSc1nn2c(=O)c3c(nc2s1)CCN(Cc1ccccc1)C3)c1ccc(Cl)cc1 15414228 SZFYEXCNBYZBIH-UHFFFAOYSA-N 483.018 4.338 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3)CC2)cc1 15624001 ULGCYFWFNPYXDT-ZWKOTPCHSA-N 464.031 4.187 0 40 JIAB COc1ccc(CCN(C)C(=O)c2ccc3c(c2)C(=O)N(c2ccccc2C)C3=O)cc1OC 15664610 NGHLYGVTWUMRAS-UHFFFAOYSA-N 458.514 4.128 0 40 JIAB COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc(NC(C)=O)cc3)nc2c1 16310430 GEOQMSBEIZRKJV-UHFFFAOYSA-N 477.546 4.450 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1 17243598 UORVHKHRVRYIAK-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB COc1ccc(NC(=O)Cc2csc(-c3ccsc3)n2)cc1S(=O)(=O)N1CCCCC1 19200876 BYVBJMJWMBLEML-UHFFFAOYSA-N 477.633 4.236 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 19867712 LEKXIYUCYZRJQW-UHFFFAOYSA-N 472.607 4.132 0 40 JIAB CCc1ccc(N(CC(=O)N(C)Cc2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 19934379 PWUIGIFFZVLYMK-UHFFFAOYSA-N 452.576 4.112 0 40 JIAB CCc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 20460118 ZNANLVZTZXRPOP-LJQANCHMSA-N 452.576 4.330 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(C)cc1 22524273 WFQFEGSNADDLLE-XUZZJYLKSA-N 450.560 4.219 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)c1ccc(F)cc1 22537437 CETZTSRBBQIFKR-INIZCTEOSA-N 488.968 4.487 0 40 JIAB COc1cc(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc(Cl)c1OCC(N)=O 23012099 YXGDZFOJYLUGMI-UHFFFAOYSA-N 468.897 4.109 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(Sc3nnc(-c4ccc(F)cc4)o3)c2c1C 24001819 FHGGWKWRRCUJHO-UHFFFAOYSA-N 457.556 4.481 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1 25190371 KVNXIMHKHRBDGN-UHFFFAOYSA-N 465.015 4.231 0 40 JIAB COc1cccc([C@H](CNS(=O)(=O)N2CCCC[C@@H]2C)c2c[nH]c3ccccc23)c1OC 27946270 VXTOAUBIHGJFPI-UWJYYQICSA-N 457.596 4.026 0 40 JIAB O=C(c1ccc(COc2ccc(Br)cc2Cl)o1)N1N=CC[C@]1(O)C(F)(F)F 28631859 MRRUIZPPYPZCLG-HNNXBMFYSA-N 467.625 4.357 0 40 JIAB COc1cccc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)c1OCc1cccc(C(=O)O)c1 32116881 GLHJDSBJXGURIT-BKUYFWCQSA-N 476.460 4.204 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)CCCOc2cccc(Br)c2)c1 32503385 ZHIMSORHBSIDKE-UHFFFAOYSA-N 469.401 4.324 0 40 JIAB CC(C)n1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(-c3ccccc3)cn(C)c2c1=O 33273911 YYGKWFCPZOZRGO-UHFFFAOYSA-N 490.585 4.485 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3c2ncn3-c2cccc(C(F)(F)F)c2)c(OC)c2c1OCO2 35324389 BIFQUKJGEJDYSS-ZDUSSCGKSA-N 461.396 4.111 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(-c3ccc(C)cc3)nc3c(c2=O)CCN(Cc2ccccc2)C3)cc1 35456374 GAWHDQZOLGNICK-UHFFFAOYSA-N 492.623 4.402 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@H]2COc3ccccc3O2)o1 38556064 KTWRNXVBIBCYKP-CLJLJLNGSA-N 489.572 4.342 0 40 JIAB Cc1c(C(=O)NCc2ccc(N3C[C@@H](C)O[C@H](C)C3)nc2)cnn1-c1cccc(C(F)(F)F)c1 46842856 KZQXKGVCWUQAPZ-HZPDHXFCSA-N 473.499 4.138 0 40 JIAB CCc1cccc2c1NC(=O)[C@]21N2CCC[C@@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 61999507 MERVUSSRRGAVCO-XSHKJCDBSA-N 477.564 4.264 0 40 JIAB biogenic CCc1ccccc1NC(=O)CSc1nc2c(C)nn(CC)c2c(=O)n1Cc1cccs1 64817535 DYQHZOVVALLXAV-UHFFFAOYSA-N 467.620 4.324 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(F)c(F)c1 67285936 DDLYELYWRJSSGN-XMMPIXPASA-N 469.532 4.091 0 40 JIAB CCOC(=O)c1ccc(N2CCCN(C(=O)C3c4ccccc4Oc4ccccc43)CC2)nc1 72276958 QAFPKAKYMPFPQT-UHFFFAOYSA-N 457.530 4.235 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 101164962 DVGZWMXNTAOFNC-NRFANRHFSA-N 451.596 4.235 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101238674 IDSGBPNADCNRLW-LGVFNWMJSA-N 494.931 4.417 0 40 JIAB O=C(O)c1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)cc1Cl 106758112 NXYYZHVMWSKACL-WQRHYEAKSA-N 474.922 4.347 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H](C)c2ccccc2)cc1Cl 108919306 MFXQZCKQSROIAE-IBGZPJMESA-N 487.021 4.459 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCc1ccncc1 214676521 OWHCNBKPONUQMW-HYARGMPZSA-N 475.526 4.344 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccccc2)C(=O)COc2ccccc2Cl)cc1 222725382 NMSBOUSKNUTIJR-IBGZPJMESA-N 466.965 4.461 0 40 JIAB CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223278878 WCRZICWLHTVREZ-LEWJYISDSA-N 470.440 4.169 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)c1 223510983 QIRYPJRCHCZULI-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1C 223934262 KEXLVTXRWDOOCZ-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(C)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 223952690 XOPBUYMLHKNHPL-UHFFFAOYSA-N 468.575 4.230 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1C 224063424 JIGLSIXZSPVRHE-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1 224119443 KSRHUDCKJLSVSZ-UHFFFAOYSA-N 452.576 4.276 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NCC(C)C)c1 224442903 LRFOAJWDBKLSSY-GOSISDBHSA-N 491.426 4.334 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224891893 SIDNYYJMWKUGQC-UHFFFAOYSA-N 474.529 4.048 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCCO2 224968125 SDBKCSWMSFGJPW-UHFFFAOYSA-N 482.558 4.435 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1Cl 225231569 VCZCRNIRPRGVKY-UHFFFAOYSA-N 452.960 4.010 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CSCc1ccc(OC)cc1 225497857 ZTPNPAFFBGISFW-VWLOTQADSA-N 462.615 4.315 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1Cc1ccccn1)Nc1ccccc1 225535313 LKDFVYHUIORPGX-FTJBHMTQSA-N 482.613 4.328 0 40 JIAB CC1CCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)CC1 225994611 GZNLWCBVRLCAMO-UHFFFAOYSA-N 460.047 4.401 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCC(C)(C)C)Cc2ccccc2)cc1Cl 226076367 HRBHNLNLQVKCKP-UHFFFAOYSA-N 453.004 4.092 0 40 JIAB CC(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)C[C@H](Cc2cnc3[nH]ccc3c2)C1 257212156 CCDLCXZURMMPBN-HSZRJFAPSA-N 466.585 4.244 0 40 JIAB COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)c3cccc(-c4cncnc4)n3)o2)c1 257217239 CYELUADFCZTANO-DEOSSOPVSA-N 455.518 4.493 0 40 JIAB COCCNc1nc([C@@H]2CCCN(CC(=O)Nc3ccc4c(c3)OCCCO4)C2)cc2ccccc12 257285353 PGRSXJKBMLFZJD-OAQYLSRUSA-N 490.604 4.273 0 40 JIAB Cc1cncc(CN2CCC[C@@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCN(C)CC3)C2)c1 257300197 RTIIDXPUWJSOLN-HHHXNRCGSA-N 485.072 4.177 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1 260901702 NBKCYLSVFLJFQW-AVRDEDQJSA-N 474.598 4.425 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 260941251 RZGSUAPQDAFOCA-PGRDOPGGSA-N 458.624 4.304 0 40 JIAB O=C(Nc1ccccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408591012 HUBDYLSEDZCWQU-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)ccc1OCC(=O)OC(C)C 408600569 DLWFCAMZTOFUEA-MTJSOVHGSA-N 498.557 4.009 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1F 408618366 KABIUWBEDGNEDF-UHFFFAOYSA-N 460.914 4.115 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3ccc(Br)cc3)C(=O)O)n[nH]2)c1 408634936 YDSXWXSVCAGAMF-APSNUPSMSA-N 462.325 4.469 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)cc1 408663250 YIOFXUZAGSXUDC-IBGZPJMESA-N 491.927 4.359 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c(C)c1 408665183 ONZMHWRHVMYNCM-LJQANCHMSA-N 468.509 4.371 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1ccccc1C 409154205 KAHYUDJKCLCGIX-UHFFFAOYSA-N 481.622 4.156 0 40 JIAB COc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2)C1=O 409165124 SVXAEAKKEYZVPF-LICLKQGHSA-N 461.337 4.441 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c1OCc1cccc(C(=O)O)c1 409232791 PZDWGFGDTHJMGT-HYARGMPZSA-N 472.497 4.374 0 40 JIAB COC(=O)C[C@@H](c1ccc(F)c(F)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524734833 QUZRWHKAUDQVAP-QMTYFTJSSA-N 499.466 4.302 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]2CCOc2ccc(-c3cccnc3)cc2N1 1534646428 LLVREZPLOWFHGL-UGKGYDQZSA-N 485.540 4.367 0 40 JIAB COc1ccc([C@@H](CC(=O)NCCc2csc(-c3cccnc3)n2)c2oc(C)cc(=O)c2O)cc1 1547139488 REKSRMHMKUKCLB-OAQYLSRUSA-N 491.569 4.062 0 40 JIAB biogenic COC(=O)C1=C(C)N2C(=NC(=S)N[C@@H]2c2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1 2033970163 NKEBSFNMLUIYNS-SFHVURJKSA-N 459.358 4.488 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 917063 KGXAUGHEYUFLHQ-UHFFFAOYSA-N 482.583 4.192 0 40 JIAB O=C1c2ccccc2C(=O)N1Cc1nc2ccccc2c(=O)n1-c1cc(Cl)ccc1Cl 2211268 GVZGEQYCGVDQSN-UHFFFAOYSA-N 450.281 4.489 0 40 JIAB CC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1 2412359 IILVSHKNYLBDID-UHFFFAOYSA-N 476.543 4.382 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 3316760 LFSYVAOXDSHULI-KRWDZBQOSA-N 498.988 4.300 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1ccc(C)c(C)c1)n2CC 6153649 PTEYYIJCCPRZGE-UHFFFAOYSA-N 474.652 4.434 0 40 JIAB COC(=O)C1=C(Nc2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccc(Br)cc1 6245336 UMYHQFHKQLTJKS-IZIIKQMZSA-N 488.378 4.324 0 40 JIAB CCCCCC(=O)Nc1nnc(CCOCCc2nnc(NC(=O)CCCCC)s2)s1 6471819 BQEBJOJIGAMMOH-UHFFFAOYSA-N 468.649 4.229 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=S)N2CCc2ccccn2)cc1 8691951 YYESYVIBDNGBSW-QFIPXVFZSA-N 495.004 4.317 0 40 JIAB O=C(NC1CC1)[C@H](Sc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1)c1ccccc1 8754680 ZHKZPOSTNWYCHI-GHTZIAJQSA-N 469.994 4.341 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1F)c1cccc(Cl)c1 8810280 OCUBRHCISDORIL-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)c2C(N)=O)C1 9056293 AMAHTISOUPMKKW-ZDUSSCGKSA-N 467.620 4.161 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc(SCc2ccc(Cl)cc2)s1 9119781 QYFNKWFOZYHUJX-UHFFFAOYSA-N 453.998 4.286 0 40 JIAB CC(C)[C@H](NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc2ccccc2[nH]1 9222405 SICRZVHBOAZVAW-IOUNIBQOSA-N 466.607 4.089 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237273 YITFJMBMLMXHOS-MSOLQXFVSA-N 458.385 4.364 0 40 JIAB CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9303691 MVXFADZXNMFBBI-MRXNPFEDSA-N 454.552 4.342 0 40 JIAB COc1cc(C(=O)NCCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1OC 9355911 UDQKJWJBCHCSJY-UHFFFAOYSA-N 499.567 4.478 0 40 JIAB CCc1ccc(-c2csc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)n2)cc1 9388262 SYBODINZBJQSSA-UHFFFAOYSA-N 478.603 4.484 0 40 JIAB CCn1c(SCC(=O)N(Cc2ccccc2)Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9417053 OLRHEXWRHZCVBR-UHFFFAOYSA-N 494.642 4.025 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 9442887 AOPUCECSVHDETR-UHFFFAOYSA-N 474.542 4.460 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)CC2)c1C 9512004 ATJRLCBRKFEYMD-UHFFFAOYSA-N 489.641 4.013 0 40 JIAB O=C(CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1)NCc1ccc2c(c1)OCO2 9599883 WMTQOZVHXBASAH-UHFFFAOYSA-N 492.582 4.010 0 40 JIAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1cc(F)ccc1F 9752892 OYDOKGLBIUVKDN-VWLOTQADSA-N 497.498 4.330 0 40 JIAB CCCOc1ccc(-c2csc(NC(=O)C[C@H]3CCS(=O)(=O)C3)c2C(=O)OCC)cc1 9763852 OEQAMXNOKSZRKN-OAHLLOKOSA-N 465.593 4.144 0 40 JIAB Cc1cccc(N2CCN(CCNc3nc4ccccc4c4nc(-c5cccnc5)nn34)CC2)c1C 9831084 FBFSEBNGOCSJRN-UHFFFAOYSA-N 478.604 4.190 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21 10272429 PYYXQGMBJTZUTN-SANMLTNESA-N 491.544 4.143 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCCN2CCCC2)cc1)c1cccc(Cl)c1Cl 10450183 GAVAUTNYKXYMLM-UHFFFAOYSA-N 484.449 4.175 0 40 JIAB COc1ccc(C(=O)NCC(=O)Nc2nc(-c3ccc(Br)s3)cs2)cc1OC 10573835 UYPPDXRDVJZURQ-UHFFFAOYSA-N 482.381 4.020 0 40 JIAB COc1cc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)ccc1N1CCCC1=O 11447320 QJZRHMRNGBIDSA-GOSISDBHSA-N 479.480 4.282 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3Sc3ccccc3)C2=O)cc1OC 11590913 MIDZXJZOBNEYAH-AREMUKBSSA-N 491.569 4.261 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccc(Br)o2)[C@H]2CCS(=O)(=O)C2)c1 11914056 OHVKVGCPXZDVFE-INIZCTEOSA-N 484.412 4.069 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CNC(=O)c1cccs1 12490429 UVBDIWPSGNOUGG-HSZRJFAPSA-N 481.593 4.302 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(N(C)C)cc1 12554084 SAIPIYAVYIAAPC-OUKQBFOZSA-N 456.905 4.234 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2Cl)nc2cc(S(N)(=O)=O)ccc21 12603966 ZJEKFIQSQFIWPO-JTQLQIEISA-N 473.407 4.130 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CCC3)c(OC)c1 12629320 TXVAIBWXXBXKQR-OAHLLOKOSA-N 457.596 4.177 0 40 JIAB CCOc1ccc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)NCCCCCC(=O)O)cc1OCC 12660331 AITNRJYBKHXDBB-XLNRJJMWSA-N 498.576 4.025 0 40 JIAB C[C@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1Br 12785910 JOZJMKFZVFPQHH-ZDUSSCGKSA-N 460.397 4.367 0 40 JIAB CCCCCCOc1ccc(C(=O)N(CC)CCC(=O)Nc2ccc(C(N)=O)cc2)cc1OC 12787406 FEKUBVPRACJBIT-UHFFFAOYSA-N 469.582 4.244 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC)cc1NC(=O)Cc1cccc(C(F)(F)F)c1 12796366 DNDLLRPWHXLPEX-UHFFFAOYSA-N 458.502 4.316 0 40 JIAB CCc1c(C)sc2nc(S[C@H](C(=O)NC(N)=O)C(C)C)n(-c3cc(C)ccc3C)c(=O)c12 12807367 RTTRBEZCDQUEDS-SFHVURJKSA-N 472.636 4.246 0 40 JIAB C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 12863035 SLZFGRMUYPZEOH-AKJBCIBTSA-N 473.485 4.002 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13032462 WEMAWRZMUVNWOY-XMMPIXPASA-N 477.540 4.238 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 13060974 ZJVDXPWBWFQPFQ-VWLOTQADSA-N 481.593 4.129 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507427 OQXJGWJTAVJNLT-DEOSSOPVSA-N 479.964 4.496 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2C)cc1 13678153 QTQMALIYCAWMHV-UHFFFAOYSA-N 490.585 4.154 0 40 JIAB CN(C)c1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cn1 14249275 PDBCKTVXNORQEC-HSZRJFAPSA-N 457.534 4.105 0 40 JIAB O=C([C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F)N1CCCC1 14254881 POBKAWFBKKVPGX-SFHVURJKSA-N 472.916 4.097 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1 14291096 URUAWCWZWUZDSZ-UHFFFAOYSA-N 454.752 4.252 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 14369931 WIQHGTAQWHQBOW-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)c2cccs2)CCCC3)cc1 14710021 AXUYUUORGCEOJD-UHFFFAOYSA-N 474.629 4.422 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)cc1 15771516 DYMKFWSLDXYWOH-UHFFFAOYSA-N 462.531 4.192 0 40 JIAB CC1=C(C(=O)N2CCOCC2)[C@H](c2ccccc2OC(F)F)NC(=S)N1c1ccc(C)c(F)c1 16503078 UMBVNQMKZAJQBU-NRFANRHFSA-N 491.535 4.304 0 40 JIAB O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 16680216 ZJHOCQVRMLBFRG-KRWDZBQOSA-N 481.530 4.082 0 40 JIAB Cc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)oc2cc(O)ccc2/c1=N\NC(N)=S 16957775 SVIMIXUSMWIVGH-YSMPRRRNSA-N 470.860 4.020 0 40 JIAB Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)cc1C 17052573 WQCLUXKAKROBNK-VWLOTQADSA-N 457.574 4.325 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)o2)cc1 18253650 SHSCLFGFRUMCCE-KURKYZTESA-N 499.589 4.330 0 40 JIAB O=S(=O)(c1ccc(SCCCc2nc(-c3cccs3)no2)nc1)N1CCCCC1 19353546 NSFFWTPTBKKFLN-UHFFFAOYSA-N 450.611 4.093 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCc2ccccc2C1 19499564 UXEOPGHYRDFHEB-DEOSSOPVSA-N 456.594 4.424 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20040991 PXRBBNJBHAARQH-DEOSSOPVSA-N 452.576 4.299 0 40 JIAB COc1cccc(N2CCN(c3nc(C)c4c(n3)C[C@H](c3ccc(OC)cc3OC)CC4=O)CC2)c1 20101900 WKBCCMLTWVAUQF-IBGZPJMESA-N 488.588 4.050 0 40 JIAB C[C@H](C(=O)NCc1ccccc1-n1ccnc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 20108258 PIYVLXFPAXAXHD-HXUWFJFHSA-N 490.585 4.136 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1OC 20460477 VSGBQHHGEWHHIR-LJQANCHMSA-N 482.602 4.469 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)ccc1N1CCCC1=O 20494671 IIWFCTXOYZLVAN-IBGZPJMESA-N 477.586 4.414 0 40 JIAB COc1ccc(-n2c(SC)nc(O)c([C@@H]3NCCc4c3[nH]c3ccc(Cl)cc43)c2=O)cc1 20622716 KOBHMFQQSFIOAB-FQEVSTJZSA-N 468.966 4.038 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)c(OC)c(OC)c2)n2c1nc1ccccc12 20675649 KRXVZXSCURXQGF-XZOQPEGZSA-N 495.576 4.368 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(OC)c1 21029423 VXQBHUBWSZLLDO-UHFFFAOYSA-N 499.372 4.433 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4ccccc4n3)c2)cc1 21156731 OQPJIRZXQVAQCH-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)CC1 21580033 WMASQWDRLYKMPY-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB O=C(CSc1nccnc1N1CCN(c2ccc(F)cc2)CC1)Nc1ccc(Cl)cc1 21657006 RJTRUCBGPFMLBH-UHFFFAOYSA-N 457.962 4.327 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1 22248000 HTSMIDHIWWUCBC-HSZRJFAPSA-N 456.539 4.061 0 40 JIAB COc1ccccc1CN(C)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 22428208 WJTYSPNXXJUIEC-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccc(F)cc1 22605958 KVAMYTBKHLXASP-QGZVFWFLSA-N 474.529 4.187 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c1 22804585 BLTMJMDQQOSVGB-QGZVFWFLSA-N 493.658 4.166 0 40 JIAB Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929255 ORLPVNXDUWOHMC-AREMUKBSSA-N 456.569 4.076 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@H](CCSC)NC(=O)c2ccccc2Cl)N2CCCC2)cc1 23485802 RTGSJXCUAHLLBR-GOTSBHOMSA-N 490.069 4.153 0 40 JIAB O=C(c1ccc(Br)cc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 24496077 PPUXOSGJLGRGJZ-UHFFFAOYSA-N 461.747 4.111 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)CC(=O)Nc1cc2c(cc1Br)OCCO2 25045141 VYXSOXCTNMYHDJ-LBPRGKRZSA-N 462.369 4.462 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)N(c2nc3ccccc3s2)c2cc(C)ccc2OC)CC1 26767937 WHXYGEIDQOBCRA-UHFFFAOYSA-N 473.620 4.340 0 40 JIAB CC1CCN(Cc2ccc(CNC(=O)c3ccc(CS(=O)(=O)c4ccccc4)o3)cc2)CC1 29342189 UZGRWXLOOGBFPJ-UHFFFAOYSA-N 466.603 4.415 0 40 JIAB Cc1cccc(Cn2nccc2NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)c1 30528043 DEDDMSGZSBEZIT-UHFFFAOYSA-N 452.514 4.408 0 40 JIAB O=C([C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 30620086 YQSGVYYBZDDRED-XZOQPEGZSA-N 451.998 4.384 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)ccc1Cl 30847752 WLYFAJHVRVGWTB-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCCN3CCCCCC3)c(Cl)c2)cc1 30858811 VARUJPLJBSOUFQ-UHFFFAOYSA-N 464.031 4.445 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 32107045 ZODZUCIPZZBHPF-UHFFFAOYSA-N 486.977 4.265 0 40 JIAB COc1ccccc1N1CCN(c2ccnc(SCC(=O)Nc3c(C)cccc3C)n2)CC1 33309892 WTAHMOODUVMHHH-UHFFFAOYSA-N 463.607 4.159 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 39986683 JXPILOAEWCALKO-UHFFFAOYSA-N 450.866 4.065 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1c2ccccc2n2c(=O)cc(-c3ccc(F)cc3)nc12 40484898 VMDMWYPRIVSQOK-UHFFFAOYSA-N 484.487 4.271 0 40 JIAB CCOc1ccccc1C(=O)Nc1cc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)ccc1Cl 41077245 YCPPNVZRHXJGAB-UHFFFAOYSA-N 481.892 4.257 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(CN2CCCC2)cc1 44857344 IEXLVIZBNPSWPX-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(CN2CCCCC2)cc1)S(C)(=O)=O 44874515 FBMVVXJZADFVPT-UHFFFAOYSA-N 492.085 4.497 0 40 JIAB COC(=O)c1ccc(N2CCOCC2)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 57328272 OIZVAQNPWHWIEQ-UHFFFAOYSA-N 483.977 4.243 0 40 JIAB CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2cccc(C)c2C)CC1 61943449 RRGYYPLBLLDSAR-UHFFFAOYSA-N 478.593 4.121 0 40 JIAB COC(=O)CCCNC(=O)/C=C/c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1 62715542 BCHDFXZQTFKZFI-ZHACJKMWSA-N 476.367 4.428 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 64986011 PPDZBOFUBYABIQ-QHCPKHFHSA-N 470.978 4.230 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)cc1 67689913 YHGYNQAZHGRJBN-UHFFFAOYSA-N 483.546 4.163 0 40 JIAB COc1ccc(C(C)=O)c(OC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)c1 89929830 XLGPEVLJGNSUHW-CQSZACIVSA-N 465.955 4.191 0 40 JIAB COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c32)c(OC)c1 96114076 YWRYJDJLOGSIHB-INIZCTEOSA-N 490.464 4.338 0 40 JIAB biogenic CC(=O)C1=NN(c2c(Cl)cccc2Cl)[C@H]2C(=O)N(c3cccc(Cl)c3C)C(=O)[C@@H]12 100893505 SUIUJKYJRQBLAQ-MAUKXSAKSA-N 450.709 4.278 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O 111880542 MERXEDWKIIDJFD-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O 205695853 HVGMEWGONYBMQH-UDWIEESQSA-N 459.495 4.403 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Br)c1OCC 205804789 XNRRWVUBSCSRHH-SFQUDFHCSA-N 497.411 4.295 0 40 JIAB Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(I)c2)[nH]1 216051728 MYKMREVORLNMQB-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB COc1ccc(OC)c([C@@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1 223230227 NQUXKVQYJXZSKZ-QGZVFWFLSA-N 492.663 4.337 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223837305 UZKUGZDOFUMKMI-SFHVURJKSA-N 465.015 4.059 0 40 JIAB Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)n1-c1cccnc1 224007647 OZGUZZOXEVOSCC-RPWUZVMVSA-N 455.543 4.482 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1F 224155151 RYEUJIACSNFFMM-HNNXBMFYSA-N 465.363 4.299 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)c(OC)c1 224795726 VWLMOMUPYZJWKY-DNQXCXABSA-N 457.559 4.462 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1C 225595980 ZKIFILAQOAHFIE-QHCPKHFHSA-N 450.966 4.413 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2C(C)C 225717325 UJYBVWIPDZOAGW-KRWDZBQOSA-N 462.593 4.233 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCN3CCCCCC3)ccc2n1Cc1ccc(Cl)cc1 225788238 KIJNEGZSGPSSPZ-UHFFFAOYSA-N 494.082 4.309 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(Sc3ncccn3)n2)cc1 225944602 AFYDSRYGCJIDQP-UHFFFAOYSA-N 478.632 4.154 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226086095 LUBAVPUYVVCVSW-UHFFFAOYSA-N 469.401 4.162 0 40 JIAB COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)COc2c(Cl)cccc2C(=O)O)c1 257285219 PGDXCPVKBBXDQO-UHFFFAOYSA-N 483.904 4.383 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260764788 MOPYCEHFYJOZKF-QRWLVFNGSA-N 469.003 4.088 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cc(Br)ccc1O 408543932 QWFAGASQLSFTMX-UHFFFAOYSA-N 453.749 4.334 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2Cl)CC1 408555744 FZGTWZROHMMPMQ-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CC(C)OCCCNC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408561287 RUNACJHHTUBOBH-UHFFFAOYSA-N 475.394 4.104 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@H](C)c1ccccc1 408561559 JPISGJWRPVZEQU-LJQANCHMSA-N 450.560 4.003 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 408638253 QIFQCMSOOIKOPK-LJQANCHMSA-N 471.937 4.466 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@@H]21 408649736 ACPFNHDQVYLCDM-YJUYQMCSSA-N 478.932 4.000 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]21 408653732 AMMDVWXMHKSKEI-DAESXHAQSA-N 486.446 4.203 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408671404 YABBSUFHNOZUTC-SZPZYZBQSA-N 462.546 4.287 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c(C)c3)CC2=O)c1 408674475 ZPYCVZXIHKJMJH-WMTHZFDFSA-N 488.584 4.496 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C(C)=O)c3)c(C)c2)cc1 408675108 RVPZDDGQPXFSMM-UHFFFAOYSA-N 482.558 4.415 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)c1ccc(Br)cc1 409345049 KEPSTUUOQUFGQY-UHFFFAOYSA-N 479.787 4.136 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C)c1 409410224 UBGLIUZAPMWLPV-UHFFFAOYSA-N 452.532 4.436 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501818157 ZHYKKLYZVSHHMN-RBBKRZOGSA-N 460.509 4.398 0 40 JIAB COC(=O)C[C@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1ccnc2ccccc12 524730273 CLBUGZNKBMADNA-QHCPKHFHSA-N 470.525 4.147 0 40 JIAB biogenic CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccccc3)CCO2)C1=O 643555930 GRRHZYUKDGSLMW-MUUNZHRXSA-N 464.606 4.332 0 40 JIAB Cc1ncncc1C(=O)N1CCC2(CCCCCCOc3ccc(Cl)cc3C(=O)NC2)CC1 643557971 CIAPRSGUWIFROS-UHFFFAOYSA-N 471.001 4.434 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 885248 FUXOGKUPSXPMAP-IBGZPJMESA-N 479.602 4.310 0 40 JIAB CC(=O)c1ccccc1OC(=O)CCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1142206 YGCOJPINOCDFMD-NBAFEDJBSA-N 465.505 4.077 0 40 JIAB Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)C[C@H](C)CC3 1372074 HOLAEUJDCSCFDT-OAHLLOKOSA-N 474.634 4.282 0 40 JIAB CCn1c(SCc2cccc(F)c2)nnc1[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 1391743 KFEULPDTSNVMQR-CYBMUJFWSA-N 454.980 4.422 0 40 JIAB COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)c1 2104392 SYMHDLVKROUFII-DHLKQENFSA-N 457.555 4.123 0 40 JIAB biogenic CC[C@@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@H](c3cc(Br)ccc3OC)N2C1=O 2257540 QCOUIMOHIQMTJC-RDJZCZTQSA-N 467.385 4.448 0 40 JIAB O=c1c2ccccc2nc(SCc2ccccc2)n1-c1cccc(S(=O)(=O)N2CCCC2)c1 2652899 PCWPNJWRWAAOSF-UHFFFAOYSA-N 477.611 4.463 0 40 JIAB O=C(COC(=O)c1cccc(I)c1)c1ccc(-n2nncc2-c2ccco2)cc1 2684859 FIGIANZVSXNGIA-UHFFFAOYSA-N 499.264 4.172 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc(Cl)s4)o3)cc2)CC1 2723578 ADIDZBGPMAWDOC-UHFFFAOYSA-N 466.972 4.124 0 40 JIAB CN(C)c1ccc(-n2nc3ccc(NC(=O)c4ccc(I)cc4)cc3n2)cc1 2736929 RDOBSHWDROQALJ-UHFFFAOYSA-N 483.313 4.343 0 40 JIAB CN1[C@@H]2CC[C@@H]1CC(NC(=O)c1nn3c(C(F)(F)F)cc(-c4cccs4)nc3c1Cl)C2 2791136 DRWOAFHJOJATNR-VXGBXAGGSA-N 469.920 4.485 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccccc2-n2cnnn2)c1 3356284 HXTRVMGYFMJPFW-UHFFFAOYSA-N 452.396 4.186 0 40 JIAB CC(=O)N1[C@@H]2NC(=O)C[C@@]2(C)C[C@@H]1c1ccccc1OC(=O)c1conc1-c1ccccc1Cl 4108745 MKNJYWSTMMLIER-BTZRARBUSA-N 479.920 4.360 0 40 JIAB COc1cc([C@@H]2c3cc4c(cc3O[C@H](NNc3ccccc3)[C@@H]2C)OCO4)cc(OC)c1O 6004083 FUNPVMFAHUSZAK-NYEJTYJQSA-N 450.491 4.241 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cc2ccccc2cc1O 6905398 QEHSYIMVYLZIAC-UHFFFAOYSA-N 494.573 4.198 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccccc1 8407480 KLOCRBBTEVHBQN-ULJHMMPZSA-N 458.539 4.313 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccc(C)c(Cl)c1 8603627 KOQPKRHUWNJPAL-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)cc1 8752909 XEXVBYPQQIIXCC-MHZLTWQESA-N 457.530 4.474 0 40 JIAB CCCOc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Cc2ccccc2Cl)s1 9134553 PEDCCQCYNUURII-UHFFFAOYSA-N 451.957 4.207 0 40 JIAB COc1ccc(/C(=C\c2ccc(OC(F)F)c(OC)c2)C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OC 9138471 BLEYKWYNNJSHRY-QVDZNFLWSA-N 477.504 4.490 0 40 JIAB CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc21 9172184 VMUCNJWMKZDJLB-UHFFFAOYSA-N 452.960 4.311 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)c(C)c2)cc1Br 9237839 FVRQZVBAHCQREK-RBUKOAKNSA-N 488.411 4.372 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cc2cccc(OC)c2o1 9260661 UOHDXVXWNPUBFX-UHFFFAOYSA-N 466.519 4.237 0 40 JIAB Cc1ccc2[nH]c(SCC(=O)N3CCN(S(=O)(=O)c4ccccc4)[C@H]3c3ccccc3)nc2c1 9290348 QNAQZWXJLCUGEU-DEOSSOPVSA-N 492.626 4.195 0 40 JIAB O=C(CSc1nc2ccccc2n1-c1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F 9491623 SRFVWSQBRBWAFY-UHFFFAOYSA-N 470.476 4.290 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2cc(OC)c(OC)cc2OC)ccc1C 9501567 ZMNMGBGKLPRSPJ-UHFFFAOYSA-N 498.601 4.166 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCCC3 9508419 NONSAUJTBDPFHN-UHFFFAOYSA-N 469.632 4.486 0 40 JIAB O[C@H](COCc1ccccc1F)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 9516690 HLEOVCRLEHJBNC-OAQYLSRUSA-N 450.539 4.197 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nc2ccc(Cl)cc2[nH]1 9546179 YWDAWTWFZAQFKB-UHFFFAOYSA-N 479.027 4.430 0 40 JIAB C[C@@H](NC(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O)c1ccc2c(c1)OCCO2 9596700 NBVMPWHZTJYQNC-HXUWFJFHSA-N 483.568 4.220 0 40 JIAB C[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1)C(=O)NC12CC3CC(CC(C3)C1)C2 9661820 WFNWQHXSHUDERD-GCYXWMANSA-N 480.630 4.106 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 9669710 CFHMEZSDADNUDH-JOCHJYFZSA-N 493.025 4.127 0 40 JIAB O=C(C1CCN(Cc2cccc(Br)c2)CC1)N1CCN(Cc2ccccc2)CC1 9849692 SSLPITQDRAHMOK-UHFFFAOYSA-N 456.428 4.006 0 40 JIAB Cc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2 9855659 FVNCBNSWODJPRT-UHFFFAOYSA-N 472.472 4.090 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cc2c(cc1Br)OCCO2 9883128 CYJQPUYWRVJXTP-UHFFFAOYSA-N 468.303 4.469 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)CCn1c(C)csc1=O)oc1ccccc12 9960887 DGESRKKYTDKQEA-CQSZACIVSA-N 454.504 4.087 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Cl 9979535 WAYCHFDIHBZNEH-UHFFFAOYSA-N 478.014 4.434 0 40 JIAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2c(C)cc(C)cc2Br)CC1 10010531 HMJVHCLQINRPQC-UHFFFAOYSA-N 494.817 4.405 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 10037394 GRQLAINHYYUQJB-HNNXBMFYSA-N 461.572 4.462 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc1 10290079 VROUUASVTBVNRA-UHFFFAOYSA-N 478.622 4.002 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)N=C2N=C(CCCO)NN2[C@@H]1c1ccc(Cl)c(Cl)c1 11859607 BWQYHQDRCKGABP-OAQYLSRUSA-N 488.375 4.317 0 40 JIAB O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N[C@@H](c1ccccc1)c1cccs1 12605924 JVKOTXGKDAAHKI-OZXSUGGESA-N 475.614 4.234 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C)n1C(C)C 12758579 YIBBIUHETXEONJ-UHFFFAOYSA-N 458.411 4.139 0 40 JIAB CN(Cc1ccc(Br)cc1)C(=O)CSc1nc(O)c2cnn(-c3ccccc3)c2n1 12776016 OXHRQVRXKXMCDA-UHFFFAOYSA-N 484.379 4.034 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(Cn3nc4sc5ccccc5n4c3=S)CC2)cc1 13071661 FQAKBPXZVXPKFP-UHFFFAOYSA-N 487.676 4.167 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)N4CCC(C(=O)N(C)C)CC4)cc3)sc2c1 13096826 YTFYYNLUTFVJSS-QGZVFWFLSA-N 450.608 4.399 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13505998 GBYCDDVCDPUESV-DEOSSOPVSA-N 495.601 4.221 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c1 13675684 QZMGRHLJAJIAGV-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13680029 BNOHOZFOTIQVNY-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cccs1 14276673 XYXLDJQMBDMNHS-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Br)cc3s2)cc1 14623135 DGIREBFHQYDUFA-UHFFFAOYSA-N 468.398 4.342 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(Cl)c2)c1 17135466 VOGMZORVPYZBHV-UHFFFAOYSA-N 473.924 4.289 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccc(OC)cc4)cc23)cc1 17306518 FPPBLORJDKEZHI-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2cccc(C)c2C)cc1 20046588 MKXRKWDTCKLRIJ-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 20111720 HIEJBDNTOYPDSS-VWLOTQADSA-N 467.525 4.216 0 40 JIAB biogenic O=C(Nc1ccccc1C(=O)N1CCOCC1)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 20244152 LQWYORBGKJZBAU-PTGBLXJZSA-N 457.486 4.247 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20482743 PRLWQHDNQJTEQJ-UHFFFAOYSA-N 456.539 4.045 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCCCC2)cc1 21805248 RSMGJPIUDNDORL-QFIPXVFZSA-N 463.534 4.078 0 40 JIAB Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1Cl 22712142 ZUPIOSXNDVJYHT-YRNVUSSQSA-N 475.979 4.082 0 40 JIAB O=S(=O)(NC[C@@H](c1ccccc1)N1CCN(Cc2ccc(Cl)s2)CC1)c1ccccc1 22921126 ROXUOFGTTASHEN-QFIPXVFZSA-N 476.067 4.239 0 40 JIAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCC[C@H]1c1ccc3c(c1)OCCO3)n2CC 23043271 PKVGRKKIXYOWGJ-FQEVSTJZSA-N 495.601 4.460 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 23955240 SJXWUXIQNDYITF-UHFFFAOYSA-N 454.548 4.167 0 40 JIAB CCCOc1cccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24193012 CZIYMCBFGZBIES-AREMUKBSSA-N 490.600 4.466 0 40 JIAB O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)C1CCN(c2ccc3nncn3n2)CC1 30608115 XEMNKGGSAODYSD-UHFFFAOYSA-N 455.547 4.256 0 40 JIAB Cc1ccc(Nc2nc(Sc3nnc(-c4cccs4)o3)nc(N3CCOCC3)n2)cc1 32603920 HAXLMLBQAOBXDY-UHFFFAOYSA-N 453.553 4.023 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3F)=N[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1 32640931 SRRJWIAFXMZBAY-IEBWSBKVSA-N 483.428 4.480 0 40 JIAB C[C@@H](Sc1nc(O)c2cnn(-c3cccc(Cl)c3)c2n1)C(=O)N1CCN(c2ccccc2)CC1 32901712 UNZINRWXJPHJRC-MRXNPFEDSA-N 495.008 4.004 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2/C=C2\C(=O)N(c3ccccc3)C(=S)N=C2O)cc1 33689409 CSJYTBOAAFHDQQ-QNGOZBTKSA-N 487.537 4.384 0 40 JIAB COc1ccccc1N1CCN(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)CC1 33722131 LSGDTOAFUYTHJE-BUHFOSPRSA-N 465.557 4.305 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)/C(=C\c1ccco1)n1nnnc1-c1ccccc1 35057861 BJWUHHJKYOYVCS-HAVVHWLPSA-N 485.544 4.302 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)Nc2cccc(Cl)c2)cc1 35852028 JPVSUTWMMPHMLO-BHIFYINESA-N 484.984 4.411 0 40 JIAB Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)NC4CC4)c4ccccc34)N(C)C2=S)cc1C 39556270 BQFYQUYBKYTHQX-QRVIBDJDSA-N 458.587 4.141 0 40 JIAB CCN(CC(=O)Nc1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Br)cc1 39985336 FVKLERRTGRIMTH-UHFFFAOYSA-N 465.291 4.117 0 40 JIAB COc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 44802615 JHWNHVWYJCIPBG-UHFFFAOYSA-N 470.616 4.107 0 40 JIAB C[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44874421 SWCPLNOSHAOHMQ-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cc(F)cc(F)c3)c(=O)c3sccc32)c(Cl)c1 57429034 CKSSRRCCFOFKAV-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccco3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 57643343 OFJPTWHLESZOND-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB O=C(COCCN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1)N1CCCCC1 58064420 LADNSMACTKRPCP-SANMLTNESA-N 456.030 4.076 0 40 JIAB C[C@@H]1C[C@@H](C)CN(Cc2ccccc2CNC(=O)C2CCN(C(=O)COc3ccccc3)CC2)C1 59286652 TZIUZRRCNXPMRL-DHIUTWEWSA-N 477.649 4.098 0 40 JIAB COc1ccc([C@H](C)Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 67261367 UVOJIXDIDPRXIU-INIZCTEOSA-N 459.531 4.292 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2F)C1 72314535 WFBIDEKIMDWAPU-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB COc1cc(N2CN=C3S[C@@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3C2)ccc1Cl 72333620 XFUZAKRATNLAGT-IBGZPJMESA-N 458.971 4.029 0 40 JIAB COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96114425 UQYLTSRPBBJRMY-MRXNPFEDSA-N 460.438 4.295 0 40 JIAB biogenic O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 100033151 QGBCYNNQVKYWHB-FCHUYYIVSA-N 475.892 4.064 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@@H]2C1 100399250 DXSZBUJOEPTEGZ-URZJWIJPSA-N 478.932 4.144 0 40 JIAB CSCC[C@H](C(=O)Nc1nc(-c2cc(F)ccc2F)cs1)N1C(=O)[C@H]2CCCC[C@H]2C1=O 101404842 WZLCMOSKHVKILI-QWQRMKEZSA-N 479.574 4.324 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 102767987 BFMSMHRGUKVFKZ-TWJOJJKGSA-N 472.541 4.136 0 40 JIAB O=C1S/C(=C/c2ccc3c(c2)OCO3)C(=O)N1Cc1ccc(I)cc1 215194436 YCTAFERLMMGGIR-LZYBPNLTSA-N 465.268 4.256 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)cc1 222703647 QUPFCZLEFPNPDW-GOSISDBHSA-N 466.559 4.243 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1Br 222971009 GKJWBXRSSYSEQJ-CYBMUJFWSA-N 471.754 4.174 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 223046822 WIWPMVVZRFQAHG-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223181686 KJRKAQOVWKTFQZ-SFHVURJKSA-N 453.764 4.035 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 223361665 NWSRSBLUWGUWIN-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB CN(Cc1nc(-c2cccc(Cl)c2)no1)S(=O)(=O)Cc1cccc(Br)c1 223637109 FXVBJQWQIMNWQM-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cc(C)ccc1C)S(C)(=O)=O 223653606 VNUCHBRSWUWJNU-JOCHJYFZSA-N 460.640 4.341 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224947050 CFZVOPAIPQFFMN-GOSISDBHSA-N 495.026 4.359 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCSc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 225815256 GAJBCCDPMFZAHS-UHFFFAOYSA-N 489.431 4.168 0 40 JIAB FC(F)(F)c1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccccc2)n1 225929394 BRKOORCUZLJANG-UHFFFAOYSA-N 472.540 4.309 0 40 JIAB CC1CCN(c2cc(N3CCCC3)nc(NC(=S)NCCCc3ccc(F)cc3)n2)CC1 225967502 MLTRCWDYIAPDGM-UHFFFAOYSA-N 456.635 4.371 0 40 JIAB O=C(c1cc2ccccc2o1)N1CCC(N2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1 244909682 AQYPSONKIQDXRM-UHFFFAOYSA-N 458.484 4.273 0 40 JIAB Cc1ccc(C)c(NC(=O)CN2CCC3(CC2)CN(S(=O)(=O)Cc2ccccc2)C(C)(C)C3)c1 257248469 JDUHOXNKMKSYJZ-UHFFFAOYSA-N 483.678 4.338 0 40 JIAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)n1 257252119 JTPXPSLGGRXSED-HXUWFJFHSA-N 452.518 4.449 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(Cc4ccccc4OCC(=O)O)CC[C@@H]3O[C@H]21 257325151 WRRQUUMFXBVPRD-LDVMGJGASA-N 467.562 4.298 0 40 JIAB CC(C)c1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)NCc4ccccc4)cc3)C2)cc1 408576372 GUPQQEDYAFMYJO-RUZDIDTESA-N 499.611 4.175 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)cc1 408584972 XHDVZLNBUGNRSE-UHFFFAOYSA-N 460.596 4.149 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1 408646957 JDEXAVYATODZHP-LVNJIZSUSA-N 469.324 4.041 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(CC)cc3)CC2=O)cc1 408664519 QPZKNTMFBJQJPI-OAQYLSRUSA-N 480.561 4.131 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Cl)cc2)cc1 408669097 WHXVXUUDBTUKQG-UHFFFAOYSA-N 474.941 4.444 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408821944 APONGCIODYXJIZ-QBLLPKHVSA-N 488.609 4.251 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1 409133450 LUYIGCHXSAHZFT-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409138421 BLVWNQQTQYMIBF-SFHVURJKSA-N 451.596 4.445 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409152489 FIDHZIMJQZITJS-NRFANRHFSA-N 451.596 4.464 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(F)c3)C2=O)ccc1Cl 409161743 ZBDOEFVNJUMMJF-RQZCQDPDSA-N 462.886 4.331 0 40 JIAB CC(=O)N1CCN(C(=O)C2(c3cccc(F)c3)CCCC2)C[C@@H](Cc2cnc3[nH]ccc3c2)C1 585261985 GYSGJYQNPRHUGJ-NRFANRHFSA-N 462.569 4.063 0 40 JIAB CCc1nccn1CCOc1cccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)c1 585271867 PCGLXDIQCFSIGD-MHZLTWQESA-N 467.585 4.460 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@]1(COc2ccc(F)cc2)CN(C(=O)c2ccccc2F)CCO1 585287090 SONKMDAKZVQAAE-MUUNZHRXSA-N 494.538 4.304 0 40 JIAB COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3)cc12 645638 OBYYGNYQBJVROL-UHFFFAOYSA-N 468.462 4.098 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc1 674307 CQPMIOATCKLAOV-GHTZIAJQSA-N 490.482 4.499 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@@H](C)C3)cc2c1 908620 WPAHGFIPDJSEDH-OSPHWJPCSA-N 460.557 4.086 0 40 JIAB COc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 921693 QTKHSSXUQJWWTB-VWLOTQADSA-N 458.562 4.318 0 40 JIAB CCc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 923041 UQFNKWSMGDNDHB-UHFFFAOYSA-N 478.662 4.320 0 40 JIAB COc1cccc2c1O[C@@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@@H]21 1321537 HUENYZYZHQRGAG-HJPURHCSSA-N 450.447 4.246 0 40 JIAB biogenic Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)c5ccc(C(C)(C)C)cc5)C4)nc32)c1 1333976 AURDASHBNHVTNH-OAQYLSRUSA-N 498.631 4.497 0 40 JIAB Cc1c(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 2155139 JCZZIIDNGHHXFS-NRFANRHFSA-N 459.498 4.081 0 40 JIAB biogenic O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C1CCN(S(=O)(=O)c2cccs2)CC1 2631524 XPWWQFYDGBSRJC-UHFFFAOYSA-N 469.560 4.189 0 40 JIAB COc1ccc(C(=S)N2CCN(C(=S)Nc3ccc(Br)cc3)CC2)cc1 2700468 JQPODIADRSEMOP-UHFFFAOYSA-N 450.427 4.148 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2c(Br)cc(C)cc2Br)c(O)c1 3361380 LCPPRKUNUMSMIP-UHFFFAOYSA-N 457.118 4.330 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)c1C 3437431 GBOCHZXMIXVDMW-UHFFFAOYSA-N 470.554 4.080 0 40 JIAB CSc1cccc(NC(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCN(c3ccccc3)CC2)c1 8623270 MMKHKFDEQQNXSO-WRALFONMSA-N 479.694 4.063 0 40 JIAB biogenic,in-vitro CCOc1ccc(NC(=O)CSc2ncc3c(n2)-c2cc(Cl)ccc2N(C)S3(=O)=O)cc1 8673324 KBSGTLFQLKRSIG-UHFFFAOYSA-N 490.994 4.065 0 40 JIAB Cc1c(N2C(=O)[C@@H](C)S[C@@H]2c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 8716645 RRUQHTBISJOIFK-SPLOXXLWSA-N 458.381 4.414 0 40 JIAB COc1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)cc1S(=O)(=O)N1CCCCC1 8746251 RAOWINWRQYDLND-UHFFFAOYSA-N 486.619 4.030 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cccs1 8826184 HGLYCZKDKIFITK-UHFFFAOYSA-N 454.529 4.378 0 40 JIAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)N(Cc1cccnc1)c1nc2ccccc2s1 8842323 NPQCBVJGXPDXLS-OAQYLSRUSA-N 496.589 4.217 0 40 JIAB CCn1c(C)cc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)c1C 8861237 HBEMRWJYVURGOZ-UHFFFAOYSA-N 488.635 4.324 0 40 JIAB Cc1ccc2c(COC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc(=O)oc2c1 8900453 CQDBRBQUSXGRBW-UHFFFAOYSA-N 455.466 4.374 0 40 JIAB CN(C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)C1CCCCC1 8935763 FWQSIXWPRZJXSH-QGZVFWFLSA-N 475.680 4.399 0 40 JIAB O=C(Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)[C@H](Sc1ccccc1)c1ccccc1 8944210 NAWXOLIKMOBOFB-HSZRJFAPSA-N 486.590 4.319 0 40 JIAB CCn1cc(-c2nnc(S)n2-c2ccc(C)cc2Br)c(=O)c2ccc(C)nc21 9087626 APLAOLLDZZVNEY-UHFFFAOYSA-N 456.369 4.332 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1OC 9116919 RIWGSMLBPJCLMJ-UHFFFAOYSA-N 481.559 4.241 0 40 JIAB Cc1cc(C)c(NC(=O)CN2C(=O)N[C@](C)(c3ccccc3Br)C2=O)c(Cl)c1 9128214 WNXKFEPIMNPDMH-HXUWFJFHSA-N 464.747 4.125 0 40 JIAB C[C@@H]1C[C@H](NC(=O)[C@@H]2CCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)CC(C)(C)C1 9132441 FZWLOOSYXFSHLI-VNQPRFMTSA-N 455.580 4.485 0 40 JIAB CCCCN1C(=O)N[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)Nc2ccccc2OC)=C1C 9218957 WCACRMFGALIXKC-QFIPXVFZSA-N 451.523 4.261 0 40 JIAB O=C(COC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc2c(c1)OCCO2 9254777 LECUODKAFZYDQU-UHFFFAOYSA-N 465.527 4.063 0 40 JIAB Cc1nc(NC(=O)CSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)sc1C 9302435 IUQBUAYVCJUJFU-UHFFFAOYSA-N 485.422 4.107 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCCO2)c1cccs1 9336464 VDDJHIPENBADSE-HXUWFJFHSA-N 461.543 4.371 0 40 JIAB O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)NCCc1c[nH]c2ccc(F)cc12 9410110 QDUFAXZHEFTDSI-UHFFFAOYSA-N 454.885 4.293 0 40 JIAB CCOc1ccc(-n2c(SCCC(=O)NC(N)=O)nnc2-c2ccc(C(C)(C)C)cc2)cc1 9469141 KDLSZUYRMXOIDA-UHFFFAOYSA-N 467.595 4.308 0 40 JIAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1 9487337 BGQGWIDGIFXZMY-RDTXWAMCSA-N 483.615 4.142 0 40 JIAB COc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c1 9587034 MJWDYNUOMAUWQI-UHFFFAOYSA-N 456.951 4.030 0 40 JIAB COc1ccccc1-c1noc(CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)n1 9664561 NWVPAWCCKDWEES-UHFFFAOYSA-N 486.575 4.353 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccco4)o3)[C@H](c3ccco3)C2)cc1 9792988 AUIWZCUBLYIDJO-KRWDZBQOSA-N 450.476 4.401 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2ncccc2c(=O)n1Cc1ccc(C)cc1 9830310 RJZCZVIXFCDKNX-UHFFFAOYSA-N 460.559 4.278 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 10365123 SVVDQAKYQSQTGS-UHFFFAOYSA-N 456.539 4.073 0 40 JIAB COc1ccc([C@H](NC(=O)CSc2ccc(S(=O)(=O)N3CCCCCC3)cn2)C(C)C)cc1 10400082 JLSNRTPLUGMGLK-XMMPIXPASA-N 491.679 4.261 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c1 10440877 BHXFIPBVPKQTCS-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1=O 11288223 ILRSRTVWISZUHD-RUZDIDTESA-N 479.920 4.060 0 40 JIAB O=C(Nc1cccc(Br)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11610376 IRGQRWZJIVILQA-MRXNPFEDSA-N 488.201 4.003 0 40 JIAB Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c3cnn(C(C)C)c3n2)cc1 11681402 OKCDGPPTIPCKBE-INIZCTEOSA-N 498.543 4.341 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 12017612 KQPPGDLDKQTQST-DSITVLBTSA-N 458.514 4.372 0 40 JIAB COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC 12361616 IJADEUHTKDYZNE-OAQYLSRUSA-N 477.380 4.062 0 40 JIAB COC(=O)c1ccc(OC[C@@H](O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 12510796 NJNJCNOVAFZEOU-GOSISDBHSA-N 467.572 4.314 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCCC3)CC2)c1 12561464 ZCUCAGAFSKWUEV-UHFFFAOYSA-N 483.634 4.309 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCN1CC 12635760 PWGCZGYGPDQAED-XMMPIXPASA-N 485.742 4.038 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1cc(Cl)c2c(c1)OCCCO2 12687488 XFQJYHWPRFCLMY-UHFFFAOYSA-N 481.961 4.256 0 40 JIAB CCCCn1c(CCC(=O)N[C@H](CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2CCCC 12791460 WENYQPZTHDXPLK-HXUWFJFHSA-N 467.614 4.077 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 12798944 PYGWASHIJVMVRE-UHFFFAOYSA-N 455.605 4.085 0 40 JIAB COc1ccc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1Br 12843249 VLPWXFZKWQEJPH-UHFFFAOYSA-N 458.341 4.493 0 40 JIAB COc1ccc(CN(C)C(=O)C2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1F 12909465 QGJZVXGCPNVPPB-UHFFFAOYSA-N 476.614 4.127 0 40 JIAB COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1S(=O)(=O)NC(C)(C)C 12947089 LYRPPVYYRXEPFC-UHFFFAOYSA-N 496.511 4.229 0 40 JIAB CNc1nnc(SCC(=O)NC[C@@H](c2ccc(OC)cc2)c2c[nH]c3ccccc23)s1 12980669 SXWOFYUVLSVCAX-KRWDZBQOSA-N 453.593 4.110 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(N[C@H](C)[C@@H](O)c3ccc(O)cc3)c2c1C 13041329 MFUXEDDIQLCWCX-IIBYNOLFSA-N 484.622 4.402 0 40 JIAB COc1cc2c(cc1OC)CN(Cn1nc(COc3ccccc3Cl)n(C)c1=S)CC2 13071213 CLKSCARBCHGIRR-UHFFFAOYSA-N 460.987 4.216 0 40 JIAB Cc1ccc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3Cc3ccco3)cc(=O)n2c1 13097447 IRLAOHJKLVGFPM-UHFFFAOYSA-N 464.934 4.300 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 13112686 SAJZGGGLJFODOW-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)cc2c1 13500394 CHIRTEZAYLFDMO-AZGAKELHSA-N 486.620 4.250 0 40 JIAB Fc1ccc(Cn2nnnc2[C@@H](c2ccccc2F)N2CCN(c3ccccc3F)CC2)cc1 13504859 HBZTVIYCLLMFGT-XMMPIXPASA-N 464.495 4.050 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 13585058 RJKWTFSFZDUYLZ-OAQYLSRUSA-N 466.603 4.418 0 40 JIAB COc1cc(NC(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3s2)c(OC)cc1Cl 13609839 ASVUDPFJLHIOGU-UHFFFAOYSA-N 454.957 4.220 0 40 JIAB CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 13679271 VEWKYSPAPALTIN-UHFFFAOYSA-N 484.405 4.132 0 40 JIAB O=C(Nc1ccccc1Cl)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14104697 ZZGXMAYLJFXMLK-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cccnc2)o1)c1ccccc1 14112784 LNHNNLVXSMIVMQ-INIZCTEOSA-N 459.531 4.353 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1NC(=O)c1ccco1 14200093 INAVZNJVKIUSFP-UHFFFAOYSA-N 479.514 4.164 0 40 JIAB Cn1ccnc1[C@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(F)cc1 14405855 JGRRADUHJPFNDY-PKOBYXMFSA-N 478.471 4.287 0 40 JIAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1Cl 16847078 GZLYDFREJOIIGO-UHFFFAOYSA-N 492.022 4.173 0 40 JIAB COc1ccc(CCN2C(=O)[C@H]3ON(c4ccccc4)[C@@H](C4CCCCC4)[C@@H]3C2=O)cc1OC 19941837 RCMACQQNRTZIDC-SDHOMARFSA-N 464.562 4.001 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(C)cc2)c2ccc(F)cc2)cc1OC 20110553 RKLXBPKYHCBHIH-UHFFFAOYSA-N 486.565 4.005 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1OC 20110849 MSTJFMZLRLDVEL-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1 20895765 FONZFFUTVXQRKS-CQSZACIVSA-N 482.562 4.203 0 40 JIAB COc1cc(NC(=O)Nc2cccc(OCc3cc(=O)n4ccc(C)cc4n3)c2)cc(OC)c1 21100267 YCCKICJXIGNYGP-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4ccc(OC)cc4OC)ccc32)c1-c1cccc(Cl)c1 22610709 GHMHHDUCAMOKHB-UHFFFAOYSA-N 461.909 4.328 0 40 JIAB CC(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cc(F)cc3s2)cc1 22997761 FJZFWSYJPMLNHU-UHFFFAOYSA-N 459.518 4.146 0 40 JIAB CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)[C@@H]3C(=O)c3cccs3)o2)cc1 27664423 KZLUMMBAIZJELT-BBTUJRGHSA-N 478.448 4.315 0 40 JIAB COc1ccc(OC)c(N2C(SCc3ccc(Cl)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 32640513 IFBMXPOEWRNTTK-FUHWJXTLSA-N 487.430 4.286 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@@H](O)CO[C@H]1CCCc2ccccc21)NCc1ccc(F)cc1 32888295 WZRGDAQADOECRL-KCWPFWIISA-N 487.575 4.489 0 40 JIAB COc1ccc(-c2ccc(SCc3nc(-c4ccc5c(c4)OCO5)no3)nn2)cc1OC 33262519 ZCSVAWUPQNCMTK-UHFFFAOYSA-N 450.476 4.232 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cccs1)Cc1cc2cc(C)ccc2[nH]c1=O 33937164 OOLQURQGDKIDKL-NFBKMPQASA-N 478.622 4.217 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cccc(C)c1)C(c1ccc(OC)cc1)=N2 35372522 OHSRIVXSGNJLJK-UHFFFAOYSA-N 450.608 4.389 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(Cl)cc3Cl)[nH]c(=O)c21 40399564 AKTUYCORHWHSAW-LBPRGKRZSA-N 488.331 4.202 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@H]1c1ccc2c(c1)OCCO2 57270812 FOTIIWDUDVVAMR-QHCPKHFHSA-N 469.541 4.048 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)cc1Cl 57493733 XOSGVJKTWOKSHL-UHFFFAOYSA-N 459.980 4.129 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3)C2)o1 62165739 AGXIRGYMZKGSSZ-AWEZNQCLSA-N 463.881 4.459 0 40 JIAB Cc1ccc(NC(=O)N[C@@H](C)COCC(F)(F)F)cc1NC(=O)N[C@H](C)COCC(F)(F)F 62569522 GMGJATGWIVIBMH-QWHCGFSZSA-N 488.429 4.173 0 40 JIAB Cc1ccc(-n2c(=O)c3cccnc3n2CC(=O)Nc2cccc(Br)c2)cc1C 64951330 HVDJGKHGZNMENC-UHFFFAOYSA-N 451.324 4.205 0 40 JIAB Cc1ccc(C)c(-n2ccnc2SCC(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1 69982286 WTZZHHSOVALBTB-UHFFFAOYSA-N 469.655 4.204 0 40 JIAB COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3[C@@H]2c2cccc(O)c2)cc1OC 96900844 BNFLLENUFLBETF-SANMLTNESA-N 471.513 4.293 0 40 JIAB COc1ccc(CCN(C(=S)Nc2ccccc2)[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 101374088 BNYXENHHFNFCBR-JOCHJYFZSA-N 489.597 4.277 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102766225 IDSGBPNADCNRLW-ZFGGDYGUSA-N 494.931 4.417 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccccc2C)c(OC)c1 102862145 KQPPGDLDKQTQST-DSNGMDLFSA-N 458.514 4.372 0 40 JIAB COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 105652907 LZJGCIWOVFWQMQ-SSKFGXFMSA-N 491.009 4.111 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 112298563 IBQPBDMIJLPFPQ-ACRUOGEOSA-N 464.543 4.025 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cc(C)c(Br)c(C)c1 222970728 NJWCDAAHXRDZAQ-MRXNPFEDSA-N 465.363 4.137 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Br)cc1 223019252 HVOXLSKYXPYXTM-CQSZACIVSA-N 498.215 4.144 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 223286374 VKQPQPFRKCGDMX-SFHVURJKSA-N 462.612 4.169 0 40 JIAB C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224030222 FIXZGYAUUJDSMY-LLVKDONJSA-N 469.312 4.483 0 40 JIAB COc1cccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@@H](C)C(=O)NC2CCCC2)c1 224038954 DBTRPRJRKGSLEX-IBGZPJMESA-N 468.594 4.121 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1 224605626 QYOCAVKOIXMRRY-HHHXNRCGSA-N 474.601 4.413 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccccc2)[C@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224737225 FSTZDPWLKHVCRN-AREMUKBSSA-N 460.574 4.239 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)cc1NC(C)=O 225315981 VQGBQECTHLHHIW-OWAUWMPXSA-N 491.617 4.206 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225675061 GZEKNZLCMXUXHN-MRXNPFEDSA-N 493.010 4.333 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012838 BWKUJBFNKTWVML-SFHVURJKSA-N 482.654 4.451 0 40 JIAB CN1CCC(C(=O)N2CC[C@H](Oc3cccc(Cl)c3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)CC1 257300958 RWJADYAVSUKZFG-OZXSUGGESA-N 498.067 4.326 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cc(Br)cc2C)C1 260781557 SYJMCNPDLHPXDI-KRWDZBQOSA-N 495.439 4.422 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)cc1 260790478 BLMFCPJJFBVGCS-UQBPGWFLSA-N 464.587 4.391 0 40 JIAB C[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc2c(c1)CCCC2 260945367 UQTKZJITEZTSAA-MZNJEOGPSA-N 470.635 4.267 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3)C(=O)[C@H]21 408638107 BEYVMAIIVCWNFU-LCSKGXRCSA-N 478.932 4.000 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5C)C4)cc3)C(=O)[C@@H]2C1 408649878 ALYCWGBQKBKGBV-JRGCBEDISA-N 492.959 4.453 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2cccc(C(=O)O)c2)N[C@@H]1c1cc(OC)ccc1OC 408878625 ADELIRLUPUELIY-OAQYLSRUSA-N 470.547 4.173 0 40 JIAB CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3)c(Br)c2)C1=O 409196646 XGEHDUKJBOZTGZ-OQLLNIDSSA-N 466.129 4.313 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)ccc1Br 409217290 BCBSJWOAJKCWAD-UHFFFAOYSA-N 493.313 4.354 0 40 JIAB COc1ccc(-c2nn(CCNC(=O)Nc3ccc(Cl)c(Cl)c3)c(=O)n2C2CC2)cc1 585199560 PEEIIOIKGPVSLU-UHFFFAOYSA-N 462.337 4.184 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc2ccccc12 887192 JPCDYAZQVZXPOO-OAQYLSRUSA-N 488.617 4.425 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)cc2c1 893080 OQKZLGNKSDQKQA-SANMLTNESA-N 478.556 4.114 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccccc1Cl)OCCO3 919374 JFTFIAWSAYSCKK-UHFFFAOYSA-N 496.972 4.344 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccccc1 926837 MZERGIVSGCMYIL-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB COc1cc(C(=O)NCCOc2cccc3ccccc23)c(Br)c(OC)c1OC 2553827 CJKOPRZHHYNHRB-UHFFFAOYSA-N 460.324 4.437 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)c3ccccc23)cc1 2623404 NXBSVOBLDZDENU-UHFFFAOYSA-N 496.589 4.417 0 40 JIAB COC(=O)c1ccc(CSc2nc3ccccc3c(=O)n2-c2cc(OC)ccc2OC)cc1 3350060 SGABOWBLRHMMON-UHFFFAOYSA-N 462.527 4.482 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1 3382441 PAFIMHJISGJYQE-UHFFFAOYSA-N 452.532 4.061 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CS(=O)(=O)c2c[nH]c3ccccc23)cc1 4148167 LWKKMUXZNMNOLL-OAQYLSRUSA-N 479.583 4.390 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2sc3ccccc3c21)Nc1ccc(F)cc1 8592712 GQMXWZCKYLXJNJ-UHFFFAOYSA-N 459.502 4.204 0 40 JIAB Cc1ccc(CNC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3sc4ccccc4c32)cc1 8603876 HKVIGEXSTCSUPM-UHFFFAOYSA-N 469.566 4.051 0 40 JIAB O=C(OCc1ncc(-c2ccccc2)o1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 8877821 ACUKYIBACSVZOA-NRFANRHFSA-N 480.517 4.114 0 40 JIAB COCCn1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nnc1-c1ccc(Cl)cc1 8895334 JJPFGJCTSXCDDV-OAHLLOKOSA-N 485.997 4.101 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cs1 8935529 RNNKLXZLVRNHRN-VAWYXSNFSA-N 487.585 4.348 0 40 JIAB Cc1ccc(CN2C(=O)[C@](O)(CC(=O)c3ccncc3)c3cc(Br)ccc32)cc1 9129488 KIAPFOAMBVVWPP-QHCPKHFHSA-N 451.320 4.160 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC[C@@H]1c1nc2ccccc2s1 9253777 UXURCERKBRBWQG-OAQYLSRUSA-N 465.600 4.482 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(F)c(F)c3)scc12 9381499 GOJMADDAJMSQQG-UHFFFAOYSA-N 473.432 4.294 0 40 JIAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3c(F)cccc3Cl)C2)cc1 9382133 UDGNOHNWKAHENY-SFHVURJKSA-N 461.902 4.435 0 40 JIAB O=C(CSc1cn(CCNC(=O)c2ccc(Cl)cc2)c2ccccc12)NC[C@@H]1CCCO1 9394800 DTFPMEKYWRLAKZ-IBGZPJMESA-N 472.010 4.112 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)Nc1ccc(OCc2ccccc2)cc1 9415766 FZYSMJRIQMDNRX-UHFFFAOYSA-N 483.615 4.176 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)NCCC1=CCCCC1 9669809 LPQSVENAEIVCLF-UHFFFAOYSA-N 463.625 4.101 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9715731 IQQWOCUZMKCCRN-UHFFFAOYSA-N 491.569 4.103 0 40 JIAB Cc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1C1CCCCC1 9865608 UUOROHIVLVNZAI-UHFFFAOYSA-N 491.683 4.387 0 40 JIAB CCN1C[C@H](CN(C)c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)Oc2ccccc21 9911756 LPPMLJMXQKZFRC-HNNXBMFYSA-N 479.890 4.023 0 40 JIAB COc1cccc(NC(=O)CN(C)C(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)c1 9950040 LJWQBPYSIGKLPB-UHFFFAOYSA-N 452.511 4.254 0 40 JIAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccccc1 9962128 LMJHLAJATXEANS-NRFANRHFSA-N 475.549 4.422 0 40 JIAB Cc1ccc(C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C)cc1 9973847 JWLDHQCZJQNBMV-DHIUTWEWSA-N 475.497 4.086 0 40 JIAB NC(=O)c1c(NC(=O)COC(=O)CSCc2ccc(Cl)c(Cl)c2)sc2c1CCC2 10021146 TXWQOQSMVYVOOC-UHFFFAOYSA-N 473.403 4.058 0 40 JIAB COc1ccccc1N1C(=S)N[C@H](c2ccc(O)cc2)C(C(=O)Nc2cc(C)on2)=C1C 10355031 KAVAOXNXTDZYHD-OAQYLSRUSA-N 450.520 4.046 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1)Nc1cc2c(cc1Cl)OCCO2 10630269 VMNMUBTZCWAQOD-ZDUSSCGKSA-N 493.010 4.341 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)NC3CCCCCC3)c12 11696110 WGYDZXGPPDOGDL-FQEVSTJZSA-N 466.607 4.219 0 40 JIAB CN(C(=O)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)c1ccccc1 12062182 UHQDROWOFVSPFM-HXUWFJFHSA-N 456.521 4.355 0 40 JIAB COCCN(Cc1ccccc1)C(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C 12765210 SVNPNYOIMSQSLZ-UHFFFAOYSA-N 474.026 4.473 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccccc1F)NCc1ccc(Cl)cc1Cl 12820175 PLJNRPMIFBKIGB-UHFFFAOYSA-N 471.337 4.233 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N(C)Cc3ccc4ccccc4c3)CC2)cc1 12915504 FOWLXHILVVJHLC-UHFFFAOYSA-N 464.587 4.102 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495500 DHPCKYINRZNQPS-DQEYMECFSA-N 486.620 4.312 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496330 GSAJLQRVPSXTSK-HSZRJFAPSA-N 475.622 4.318 0 40 JIAB O=C(CCC(=O)N(CC(=O)NC1CCCCC1)c1cccc(C(F)(F)F)c1)Nc1nccs1 13501737 UJPZCEXFFZGRCI-UHFFFAOYSA-N 482.528 4.363 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1C 13508088 KADHQLCODJCIOA-AREMUKBSSA-N 488.588 4.245 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 13613399 LAQGFJJUICJXIE-UHFFFAOYSA-N 482.558 4.369 0 40 JIAB COc1cccc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 14009409 PKFSYJNQXDJIJK-BKUYFWCQSA-N 493.466 4.084 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)/C=C/c2ccccc2)cc1OC 14123416 UGYIHDTYIQUHJB-FOCLMDBBSA-N 466.559 4.145 0 40 JIAB O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14142233 JBUAAFUNUSNWHM-UHFFFAOYSA-N 466.423 4.250 0 40 JIAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1)c1ccc2ccccc2c1 14269074 NSYGJACSBDOVFB-UHFFFAOYSA-N 465.447 4.372 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)c(Cl)c3)cc2Cl)CC1 14276923 CFCRHHICUYQODI-UHFFFAOYSA-N 485.824 4.442 0 40 JIAB COCc1nn2c3c(nnc2c1-c1ccc(Br)cc1)C(=O)C[C@@H](c1ccco1)C3 14607756 FLXPPIGSMUOZNZ-ZDUSSCGKSA-N 453.296 4.206 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2 15297359 MYULPKGKYMVKJZ-MUUNZHRXSA-N 455.558 4.288 0 40 JIAB C[C@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1c(F)cccc1F 15394014 CIOMKASVYQKSFR-ZDUSSCGKSA-N 452.504 4.257 0 40 JIAB COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc(OC)c1Br 15426264 CDRPCRIEKUCVPL-UHFFFAOYSA-N 497.411 4.202 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 16007493 ONPKIWRDSXTIFM-XHDPSFHLSA-N 461.943 4.448 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 16188143 STUXMDMONNEXNS-UHFFFAOYSA-N 490.965 4.409 0 40 JIAB O=C(CSc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2 16525648 JHDRBEJSFPRPEF-UHFFFAOYSA-N 452.513 4.054 0 40 JIAB CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16610384 ODMQIGVDLRWIHB-NSHDSACASA-N 451.342 4.451 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)CC(=O)Nc1ccccc1C(=O)NC1CC1 16627687 CHJIABKIEXDGRL-UHFFFAOYSA-N 477.392 4.175 0 40 JIAB O=C(Cn1c(N2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc21)c1ccccc1 16806719 ACGDBYBDYPPQOD-FOCLMDBBSA-N 450.542 4.281 0 40 JIAB COc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)cc3C)c(O)n2)cc1Cl 16840148 BCPNNLHUCWDHQX-UHFFFAOYSA-N 493.994 4.025 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCCCc4ccccc4)cc3)c(=S)[nH]c2c1 16840287 SGLLAQKZFNDMQD-UHFFFAOYSA-N 487.581 4.257 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 19898771 JOFJJVPRYZREST-UHFFFAOYSA-N 469.588 4.087 0 40 JIAB CSc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 19931128 UXHPCOJFGIKRIL-MBSDFSHPSA-N 454.617 4.176 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(F)ccc1F)Cc1ccccc1 20013790 ULGVSXPUZHXEQO-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2C)cc1 20022439 ADXODAYUKUDAJQ-KRWDZBQOSA-N 472.538 4.200 0 40 JIAB COc1ccc(SCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1OC 20108193 FIIOSVNHKQIKTR-UHFFFAOYSA-N 450.560 4.407 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)o2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1 20418766 WSJVWQADCWOTER-XXMKCSCWSA-N 499.592 4.092 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc23)cc1 20574201 INVVQEQALBVIMG-RUZDIDTESA-N 493.972 4.267 0 40 JIAB NC(=O)c1c(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)sc2c1CCC2 20591272 NPNBVBWXJDTZKS-UHFFFAOYSA-N 460.603 4.275 0 40 JIAB COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1OC 21882579 VDOUDCUZUQKZDA-QGZVFWFLSA-N 497.661 4.444 0 40 JIAB COc1cc(CN(C(=O)COc2ccc3ccccc3c2)C2CCCCC2)ccc1OCC(N)=O 22712786 MOYZDALQOMFHDE-UHFFFAOYSA-N 476.573 4.453 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC1CCN(C(=O)c2ccoc2)CC1 22955149 BWNMVTSGXJMFND-HXUWFJFHSA-N 480.392 4.152 0 40 JIAB CCOc1cc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)ccc1OCc1cccnc1 23110568 FANGAMOZEKXWOD-UHFFFAOYSA-N 499.589 4.048 0 40 JIAB CN(C)CCCN1C(=O)C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 24193001 NQCWZIGLWWJFQM-GOSISDBHSA-N 469.390 4.072 0 40 JIAB O=C(CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)Nc1ccccc1Br 24607720 DLCMBDXBUQHZGN-UHFFFAOYSA-N 461.312 4.403 0 40 JIAB COc1cc2c(cc1OC)CN(c1nc(CN3CCOCC3)nc3sc4c(c13)CC[C@@H](C)C4)CC2 25393348 BKWQTARJNMLXOC-QGZVFWFLSA-N 494.661 4.228 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC 30858426 HGFDPRZLZMTRGP-UHFFFAOYSA-N 496.629 4.483 0 40 JIAB COc1ccc(-c2nc3c(s2)CN([C@@H](C(=O)O)c2c[nH]c4cc(NC(C)=O)ccc24)CC3)cc1 31812978 DFHLFKHFXAYCDG-HSZRJFAPSA-N 476.558 4.442 0 40 JIAB CSCC[C@@H](NC(=O)C[C@@H](NC(N)=O)c1cccc(Br)c1)c1nc2ccccc2[nH]1 32614228 JLZKDJZVZJKIMS-QZTJIDSGSA-N 490.427 4.036 0 40 JIAB COc1cc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)ccc1OCC(=O)Nc1ccccc1F 33777909 HOOWOXBVNLOIOG-AQTBWJFISA-N 489.459 4.359 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 33937332 SKFDJKVKGODSKN-RCZVLFRGSA-N 490.608 4.151 0 40 JIAB Cc1cc(C)c2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2CCCN21 35086315 NJXYULHSTSKAPV-PLOUGOBLSA-N 470.356 4.041 0 40 JIAB Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(c3ccccc3F)CC2)cc1 35288777 KPVKXVILCHWXOK-UHFFFAOYSA-N 451.567 4.496 0 40 JIAB CCCC[C@@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 36367358 MKZOHXSEIUIXOP-GDKBQAABSA-N 482.687 4.044 0 40 JIAB CCOc1ccccc1-c1noc(Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3ccccc32)n1 38487307 NPMSRQJKOTWTRX-UHFFFAOYSA-N 468.513 4.266 0 40 JIAB Cc1nc(-c2ccc(NC(=O)C3CCN(S(=O)(=O)c4cc(F)ccc4F)CC3)cc2)oc1C 40156310 JEAJELCGVJKBDP-UHFFFAOYSA-N 475.517 4.276 0 40 JIAB Cc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)c1 40399516 PBKXZAGMAHCCDR-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB CCOc1cccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)c1 41077247 PNJRKAPKRCMIDJ-UHFFFAOYSA-N 481.892 4.257 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1)c1ccccc1 44839400 SKQZCYHHAOLCTF-REWPJTCUSA-N 454.617 4.363 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1 46086458 NPRORWLVQOCGTA-PKTZIBPZSA-N 452.595 4.029 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(Cc3nc(-c4cccc(Br)c4)no3)c2=O)c1 48986956 IUUXEIAGPRPYEI-UHFFFAOYSA-N 495.358 4.383 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(Cl)ccc3C)c2=O)c1 57492603 ITCUPUATCSOKDN-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccccc4OCc4ccc(C(=O)O)cc4)c(=O)n3c2cc1C 59104526 NXIIDYYNGLSCOO-QRVIBDJDSA-N 456.523 4.351 0 40 JIAB COc1cccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(OC)c(O)c2)c1 96115279 OHJGDHLKBLPERU-XUZZJYLKSA-N 459.454 4.047 0 40 JIAB biogenic COCCn1c(C(=O)N[C@@H](CCSC)c2nnc3ccccn23)cc2cc(Cl)ccc21 96117078 VOODZHCMIGBUGZ-KRWDZBQOSA-N 457.987 4.208 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 102768318 FKTACQKFCWTYRG-UODIDJSMSA-N 488.540 4.326 0 40 JIAB CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@@H]3C[C@@H]4CC[C@@H]3C4)cc2)ccc1OC 103032049 GZSMURFRUMXOSK-IDVKNYFZSA-N 472.607 4.449 0 40 JIAB CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)s1 223314335 KRMUBSBIORMYGV-UHFFFAOYSA-N 495.479 4.137 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccccc3C(C)(C)C)CC2)cc1 223719256 BIJJPKDCFYIRSB-UHFFFAOYSA-N 490.691 4.302 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(COC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 223902694 VRQSCAATFGPFHV-UHFFFAOYSA-N 472.538 4.205 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2cccn2-c2ccncc2)N1c1ccc(N2CCOCC2)cc1 223923708 IUZPLVRZCXLCGS-FTJBHMTQSA-N 482.613 4.281 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1 223996792 PQTRTNLTOQTFBX-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 224057196 KLRVMHOZPFXWRI-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccccc1CN1CCCC1=O 224548455 ATPGCDLVZNMPEG-JLPGSUDCSA-N 473.598 4.266 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224672701 POQWTAXIINJNAR-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1 224880144 CKDANLRRVBEFGP-UHFFFAOYSA-N 456.486 4.074 0 40 JIAB CCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c1C 225451550 DOXBMKZNWRBNFI-GOTSBHOMSA-N 483.663 4.377 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 225522211 HGLIHQABJMNFBW-OFNKIYASSA-N 452.595 4.421 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC[C@@H](C)C3)n2)cc1 225944053 ROKYILQLQVZUFJ-QGZVFWFLSA-N 465.652 4.449 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)ccc1C 245228192 JQSLGCDJYNLGMG-JXHRLWIKSA-N 486.634 4.308 0 40 JIAB Cc1cccc2cc(CN(Cc3ccco3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)c(O)nc12 253500410 KOTWQCYUXOGJBY-ISKFKSNPSA-N 476.581 4.407 0 40 JIAB CC(=O)N1CCC(Cc2ccc(F)cc2)(C(=O)N2C[C@H]3[C@@H](Oc4ccccc4)CC[C@H]3C2)CC1 257256204 KKLZTIDMQCXUQN-DFCKQENNSA-N 464.581 4.313 0 40 JIAB CCN(C(=O)c1cccc(Nc2ncccn2)c1)[C@H]1CCOC2(CCN(c3ccccn3)CC2)C1 257281019 ONIBGFBHCXTGJG-QHCPKHFHSA-N 472.593 4.296 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 260924397 HNDXOKJGFLDNMV-MSOLQXFVSA-N 462.612 4.168 0 40 JIAB COc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(=O)c3ccc(Cl)cc3)c2)cc1 408587235 SMYFRSKRHDEGMP-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)sc2c1CCC2 408621318 RHLZYOPTBZJDEY-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1 408640429 AZFFVKUFURHJCE-QDGJQWLKSA-N 483.351 4.349 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccc(OC(=O)c2ccccc2)cc1 408645745 IAJSQALJDNUURY-LJQANCHMSA-N 477.900 4.338 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)c(Cl)c1 408653330 FGKOBUGPPVNFLQ-SPDQCEQOSA-N 487.339 4.324 0 40 JIAB Cc1cccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)c1C 408660493 LUPWNCVDEIQFQN-GOSISDBHSA-N 456.498 4.456 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2c(C)cccc2C)C1 408670427 PXIRWLYEWKDTOG-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1C(=O)N1CCCCC1 408693128 ITALQHZVEOSPBB-UHFFFAOYSA-N 499.633 4.185 0 40 JIAB CCc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)cc1 409028608 QEXSAWCJKYMZHW-UHFFFAOYSA-N 454.548 4.100 0 40 JIAB Cc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409055475 CEGJMIGPFNHTLY-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)ccc1OC(F)F 409351811 WWKOWJSRNWZNIE-WQRHYEAKSA-N 478.473 4.370 0 40 JIAB O=C(CSc1nnc(-c2ccccc2O)n1-c1ccccc1)Nc1ccccc1N1CCOCC1 409380332 DAGQAKXTTZUMIZ-UHFFFAOYSA-N 487.585 4.207 0 40 JIAB CS(=O)(=O)N(CC(=O)N1CCC(Cc2ccccc2)CC1)c1ccc(Cl)cc1Cl 409409331 HQJUQDMJZNEVKT-UHFFFAOYSA-N 455.407 4.241 0 40 JIAB COc1ccc(CN(C)C)cc1NC(=O)c1ccc(C(=O)Nc2cc(CN(C)C)ccc2OC)s1 568793972 JSXREUNVKLNBTP-UHFFFAOYSA-N 496.633 4.393 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N=c3cc[nH]cc3)ccc21 643574362 SAXMTUJBRJGQCF-UHFFFAOYSA-N 471.605 4.470 0 40 JIAB CN1CCCCCCN(C(=O)CCn2ccnc2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584630 QUQJRTPACQTTFI-VWNXMTODSA-N 452.599 4.138 0 40 JIAB O=C(O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21 2037872581 NHPCJAXSTSEQTN-UHFFFAOYSA-N 459.346 4.187 0 40 JIAB Cc1ccccc1OCC(=O)N1CCO[C@]2(CCCCc3ccccc3OCCN(C(C)C)C2=O)C1 2037888037 JYFLHXJPYGJPGK-GDLZYMKVSA-N 494.632 4.014 0 40 JIAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1Cl 931577 PUERKNILRLBZSR-UHFFFAOYSA-N 489.016 4.160 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1 949755 FGKDQYBQEIOMLJ-XMMPIXPASA-N 468.517 4.188 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)c(C)c3cc2c1C 2135452 WSGMZSOLRCWGIM-QFIPXVFZSA-N 488.496 4.006 0 40 JIAB biogenic O=C(CN(Cc1ccco1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NCc1ccccc1Cl 3305370 OFOYOHVQWRITDC-UHFFFAOYSA-N 486.899 4.459 0 40 JIAB Cc1ccccc1-c1nc2s/c(=C3/C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)c(=O)n2n1 3637514 BVJIJAAYDSHSFJ-QURGRASLSA-N 484.968 4.245 0 40 JIAB CCCCCCOc1ccc(N2C(=O)C[C@@H](N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1 8431892 IFEGAKSFXFLWRL-HSZRJFAPSA-N 468.594 4.469 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21 8595263 KHQYZMWWVYJHCJ-VWLOTQADSA-N 461.518 4.052 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NC(=O)c1ccc(-c2ccccc2)cc1 8770419 MAUXFFUMNCVHRH-UHFFFAOYSA-N 457.461 4.468 0 40 JIAB CC(C)C(=O)N1CCc2c([nH]c3ccccc23)[C@]12C(=O)N(C)c1ccc(Br)cc12 8877359 LTRFGEZIQLMQOQ-HSZRJFAPSA-N 452.352 4.191 0 40 JIAB biogenic COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC2CCCCC2)C(=O)[C@]31C 8918066 CWQVYRNTPLPQPA-NDEPHWFRSA-N 486.572 4.479 0 40 JIAB biogenic CC(=O)[C@H]1[C@@H](C(=O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21 9086480 PWOQLRWCCKRNOL-HQQJGFCBSA-N 452.485 4.388 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(Oc2ccccc2)cc1 9097014 KNOXWJQSBCIUTQ-UHFFFAOYSA-N 472.950 4.406 0 40 JIAB COc1ccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc1 9116918 CLSKAQXJPAWNQK-UHFFFAOYSA-N 451.533 4.232 0 40 JIAB CCOc1cc(-c2nnc(NC(=O)c3ccc(OC)c(OC)c3)o2)cc(OCC)c1OCC 9274773 SBGWGTJZVKBQEY-UHFFFAOYSA-N 457.483 4.202 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1 9353440 YFBBTRNTPBENAH-MRXNPFEDSA-N 488.548 4.324 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3ccc(C)cc3C)s2)cc1OC 9365261 QKYXJCRLOZRRAG-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccccc3F)C2)cc1 9380839 KLCPSMPXWLXXPC-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NC3CCCC3)ccc2C)cc1Cl 9396735 OQNOVJYGPYSIMF-UHFFFAOYSA-N 452.960 4.139 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 9469251 UADFEZNDTMBWJA-OAHLLOKOSA-N 477.521 4.167 0 40 JIAB Cc1cccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)s2)c1 9470765 AMJWJLAHSKJHJV-UHFFFAOYSA-N 489.648 4.105 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 9512862 DWWVUBDSQMCQBB-IAGOWNOFSA-N 494.642 4.497 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)c2)cc1 9531533 FPAABDJVXQYNRI-UHFFFAOYSA-N 497.661 4.075 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N(C)Cc3cccc(Cl)c3)ccc2Cl)C[C@H](C)O1 9577995 RSODCQMXZRXBFN-GJZGRUSLSA-N 471.406 4.064 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2C[C@@H]2CCCO2)cc1 9580316 YNKIJORTAVHWRY-IBGZPJMESA-N 490.532 4.465 0 40 JIAB O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 9613759 PWKYVOXFWRBXQL-UHFFFAOYSA-N 492.626 4.184 0 40 JIAB O=C1CCCN1Cc1nnc(SCc2nc3cc(-c4ccc(Cl)cc4)sc3c(=O)[nH]2)o1 9730403 CDWOPMIXCVOCPG-UHFFFAOYSA-N 473.967 4.103 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCC[C@@H]1c1nc2ccccc2s1 9742205 IOZROPUVWWWFOL-HXUWFJFHSA-N 455.605 4.448 0 40 JIAB CN(C)S(=O)(=O)c1ccc2oc(SCCOc3ccc(Br)cc3)nc2c1 9913032 BDMZUHCMMCNAHS-UHFFFAOYSA-N 457.371 4.012 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(OC)c1OC(C)C 10353872 UTFMXUZXLHNOIC-JOCHJYFZSA-N 484.574 4.136 0 40 JIAB CCCCN(C(=O)CSc1nc2ccccc2n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 10398358 GOCLWTFGKPKKHK-IBGZPJMESA-N 463.669 4.449 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cccc(OC)c21 11726354 ZREVVLBTUSBGRP-OCEACIFDSA-N 495.626 4.293 0 40 JIAB CCN1CCN(c2ccccc2NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1 12523529 GJBZOYNFNJFYQN-UHFFFAOYSA-N 464.566 4.273 0 40 JIAB COc1ccc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cn1 12558259 ADZLZUSNTWXWQR-UHFFFAOYSA-N 492.022 4.166 0 40 JIAB COc1ccc(/C=C2\CCc3c2nc2ccccc2c3C(=O)OCC(=O)NC(=O)c2ccco2)cc1 12721126 QLZGZXUWIUIOFV-OBGWFSINSA-N 482.492 4.437 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN[C@H](C)c1cc(C)ccc1C 12753977 FIZLUULLWJXNLD-HXUWFJFHSA-N 473.639 4.166 0 40 JIAB O=C(Nc1ccccc1I)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 12781312 HGMCWGYKPOUNFI-UHFFFAOYSA-N 473.314 4.370 0 40 JIAB CCCCn1c(CCC(=O)N[C@@H](CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2CCCC 12791454 WENYQPZTHDXPLK-FQEVSTJZSA-N 467.614 4.077 0 40 JIAB O=C(Nc1nc(-c2ccccc2)cs1)c1cc(S(=O)(=O)NC2CC2)ccc1Br 12803258 QWHWPEHBIQUNDX-UHFFFAOYSA-N 478.393 4.266 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O 12849920 JFMHXNQUDYULMA-NRFANRHFSA-N 454.983 4.321 0 40 JIAB COc1ccc(CN(CC(=O)NCC(=O)Nc2ccc(F)cc2)[C@H](C)Cc2cccs2)cc1 12858669 DSJCEPHUPGAGMW-GOSISDBHSA-N 469.582 4.084 0 40 JIAB CC(=O)N1CCC(C(=O)N(C[C@@H]2CCCO2)c2nc(-c3ccc(Br)cc3)cs2)CC1 13027078 BRTUJXCACQBIRE-IBGZPJMESA-N 492.439 4.343 0 40 JIAB CCCCC(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)CC1 13083140 LPISOMBZCQUCMB-UHFFFAOYSA-N 450.587 4.169 0 40 JIAB COc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(C)C)cc1 13097007 HXFRXIXEQAFOND-LJQANCHMSA-N 486.874 4.304 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1nccs1 13501907 BUBCAYLZOAGQAR-HSZRJFAPSA-N 498.605 4.093 0 40 JIAB CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 13787839 HCHROLJAJNGXMU-GVAUOCQISA-N 476.504 4.280 0 40 JIAB COc1cc(SC)ccc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccc(C)cc3)C2)s1 13944400 MGILKGSGPLFXEL-AWEZNQCLSA-N 454.577 4.350 0 40 JIAB COc1ccc(Br)cc1-c1nc(COC(=O)c2cccc(NC(N)=O)c2)cs1 14600495 TYFBQVCLDIVUIO-UHFFFAOYSA-N 462.325 4.429 0 40 JIAB CC(C)c1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)C4CCCCC4)c3)nc2s1 15771532 NWNOYMKXFAWDKN-UHFFFAOYSA-N 454.552 4.150 0 40 JIAB COc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)NC(=O)NC3CCCC3)c3ccccc3n2)cc1OC 15811026 GYXFCYWTKRVTSY-MRXNPFEDSA-N 491.544 4.233 0 40 JIAB CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1 16007491 ONPKIWRDSXTIFM-IAQYHMDHSA-N 461.943 4.448 0 40 JIAB CN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)C[C@@H]1COc2ccccc2O1 16378681 XLOISDWGXWGCBB-SJLPKXTDSA-N 453.589 4.259 0 40 JIAB Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)sc3c2s1 17144166 WRXNPJUTNBHEMT-UHFFFAOYSA-N 458.590 4.251 0 40 JIAB COc1cc(CCNC(=O)[C@@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)ccc1OC(F)F 17641863 HBGMKIHJDPKJPN-CYBMUJFWSA-N 497.589 4.192 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N(C)Cc2ccc3c(c2)OCCO3)nnc1-c1ccncc1 18473216 ODHVDMJSGIBXLJ-UHFFFAOYSA-N 487.585 4.160 0 40 JIAB COc1ccc(CN(C(=O)COC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)C2CC2)cc1 19352374 AIAZCJUKWZIPGP-UHFFFAOYSA-N 464.566 4.492 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1OC 20022315 JWINLBLBXJGFOE-GOSISDBHSA-N 484.574 4.069 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N[C@H](C)c2ccc(Br)cc2)c(C)c1 20022699 RSAANRZXNXWYMO-MRXNPFEDSA-N 483.428 4.044 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccccc2Br)ccc1-c1ccc(CO)o1 20151773 GYHPFACRYJDIKT-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 20450257 XWAISPWSTYMRFX-KRWDZBQOSA-N 456.539 4.292 0 40 JIAB O=C(CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 20492601 YIPFNYDEBNKJRV-UHFFFAOYSA-N 477.355 4.100 0 40 JIAB CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)cc1 21124169 ZBJPVJGNNVFWJD-QGZVFWFLSA-N 463.500 4.429 0 40 JIAB Cc1cc(C(=O)COC(=O)CCc2ccc(-c3ccccc3)o2)c(C)n1[C@H]1CCS(=O)(=O)C1 21374845 XZQURYFHHQXLTP-FQEVSTJZSA-N 469.559 4.083 0 40 JIAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c(-c3ccccc3)nc2c1 21834107 XAWPGGLRNDMXOD-UHFFFAOYSA-N 460.559 4.347 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccc(N4CCOCC4)cc3)cc2)cc1 21888843 FIYBNLRXKVLHPN-UHFFFAOYSA-N 474.561 4.225 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccccc3)[nH]n2)cc1NS(=O)(=O)c1ccc(F)cc1 22131683 LOLIQBCOASDASX-UHFFFAOYSA-N 466.494 4.278 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c2ccccc2)cc1 22522671 PVHFPYXFKDDALX-SANMLTNESA-N 465.619 4.130 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4cc(OC)ccc4OC)ccc32)c1-c1cccc(Cl)c1 22610706 HEOSDCWWYDMNOX-UHFFFAOYSA-N 461.909 4.328 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(C)cc2C)cc1 28465217 LTIYXVZOXJFZJY-UHFFFAOYSA-N 462.568 4.377 0 40 JIAB COc1ccc(S(=O)(=O)NC[C@@H]2C=C(C)[C@H](CC(=O)NC3CCCC3)C[C@H]2C(C)C)cc1 30880172 HSULMBVOHQOEPH-SKPFHBQLSA-N 462.656 4.277 0 40 JIAB biogenic,in-vitro CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(OC)c(OC)c1 32604176 NUMDSYDODGVKBM-UHFFFAOYSA-N 477.384 4.476 0 40 JIAB CCOc1ccc(C(=O)c2ccccc2C(=O)NC[C@@H](O)c2ccc(F)c(F)c2)cc1OCC 32914533 HLCMFYBFBIZLCB-JOCHJYFZSA-N 469.484 4.457 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3csc(COc4ccc(Cl)cc4)n3)CC2)cc1 40050478 UNFCAQOKBWGTIH-UHFFFAOYSA-N 488.009 4.221 0 40 JIAB CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 40159306 JWZHQZUFHNBULV-UHFFFAOYSA-N 477.586 4.279 0 40 JIAB CCc1ccc(OC)c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 41091744 NTQLYYGYZYHMAU-UHFFFAOYSA-N 450.604 4.354 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1OC 57487609 JUBCXHGKGFJVNI-UHFFFAOYSA-N 453.545 4.195 0 40 JIAB CN(C)CCOc1cccc(CNC(=O)c2ccc(SCc3cn4ccccc4n3)cc2)c1 71941759 IBOLBKMXOLTHPD-UHFFFAOYSA-N 460.603 4.497 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2S(=O)(=O)c2ccccc2)c(OC)c1 79112224 CWIJTYMAJPTYJF-JOCHJYFZSA-N 482.558 4.261 0 40 JIAB Oc1c(I)c(C(F)(F)F)nc(C(F)(F)F)c1I 91252381 HBWBZWPCBLTVQG-UHFFFAOYSA-N 482.887 4.034 0 40 JIAB CCCNS(=O)(=O)c1ccc(Nc2nc(C(F)(F)F)nc3c2cnn3Cc2ccccc2)cc1 95948760 HQTFNSIIGAFBEK-UHFFFAOYSA-N 490.511 4.325 0 40 JIAB COc1ccc(CN(C(=O)Nc2ccc(OC)cc2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 100166931 JQUJAFFDVYKGQT-DEOSSOPVSA-N 489.528 4.079 0 40 JIAB COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@H]2C(=O)N(c3ccc5ccccc5c3)C(=O)[C@@H]42)c(OC)c1 101500893 CNWBHVZCBOHMBJ-IILQCALOSA-N 468.509 4.032 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=O)N(CC(=O)OC(C)C)C3=O)cc2)cc1C 106752005 DNXAXGJHLLIDPV-MTJSOVHGSA-N 482.558 4.309 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@H]2[C@@H]2CCCN21 107174737 VZHMACPGRZDTGC-ORQYLMBXSA-N 489.881 4.098 0 40 JIAB CC(=O)O[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C 123193082 FDUDUOISJCKURU-BZEHEBFESA-N 478.626 4.185 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1OC 138558945 NXVRCURRBRRYJN-UHFFFAOYSA-N 469.321 4.301 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1 144659791 ARSYKWOJEUXWJL-UHFFFAOYSA-N 472.950 4.330 0 40 JIAB C[C@H](C(=O)NCCc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222851222 DMAWBXKRFTXHAB-HXUWFJFHSA-N 450.966 4.495 0 40 JIAB Cc1[nH]c(C)c([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(C)C)c1I 222906922 JOKUTCSKXGSZEM-DLBZAZTESA-N 454.381 4.260 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2)c1ccc(F)cc1 222988329 KMUJZBGLVLHBJV-UHFFFAOYSA-N 466.943 4.031 0 40 JIAB CCN(c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1)S(=O)(=O)CC 222988785 UUUFQJUWQYDFLB-UHFFFAOYSA-N 450.973 4.287 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 223204124 IZUILKPAVONETH-BCHFMIIMSA-N 476.598 4.150 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(F)cc3)s2)cc1 224152904 IDFSVXNEWBVSIC-UHFFFAOYSA-N 498.561 4.187 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3ccccc3OC)c2)cc(C(=O)OC)c1 224247567 NUMYBDMDQOVBTE-UHFFFAOYSA-N 479.485 4.108 0 40 JIAB COCCn1cccc1[C@H]1[C@H](c2ccccn2)NC(=S)N1c1ccc(Br)cc1 224490723 YMTFDJAHCKQFJH-PMACEKPBSA-N 457.397 4.469 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccccc3N(Cc3ccccc3)S(C)(=O)=O)ccc21 225087799 ZBLIWFBNCYMYQE-UHFFFAOYSA-N 481.599 4.301 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@@H](c3n[nH]cc3-c3ccc(F)cc3)C2)n1 257259524 KYTHSRIJKNVRMS-GOSISDBHSA-N 472.524 4.221 0 40 JIAB COc1cc2c(cc1NC(=O)CN1CC[C@H](Oc3ccccc3)[C@@](C)(O)C1)oc1ccccc12 257340225 ZFDDSIMAMFKZLC-BDYUSTAISA-N 460.530 4.437 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2ccc(OC)cc2)C1 260746310 RDOTXAIGQYWZTE-SJLPKXTDSA-N 481.014 4.025 0 40 JIAB O=C(CSc1n[nH]c(-c2cc(Br)ccc2O)n1)Nc1nnc(-c2ccccc2)s1 408544420 IRLVQVDFOKZFST-UHFFFAOYSA-N 489.380 4.189 0 40 JIAB CCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2)cc1 408577106 IEVZGQRIBGOBKG-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1C(=O)N1CCCCC1 408637098 XPLZBOMYJUTHPW-UHFFFAOYSA-N 476.042 4.094 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408646360 ITHBNKSQNMGGGP-MAODMQOUSA-N 452.938 4.310 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1cccs1 408650332 MISVVQFYSNYZQS-OKILXGFUSA-N 465.358 4.470 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1cccs1 408661583 XKFDUUBGTXYNAW-OKILXGFUSA-N 463.342 4.246 0 40 JIAB CCOC(=O)N[C@@H](CC(=O)Nc1ccc(I)c(C)c1)c1ccccc1 408976610 BEFINLDLTLALSL-KRWDZBQOSA-N 452.292 4.416 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccccc2)N[C@@H]1c1cc(OC)c(OC)c(OC)c1 408991925 RMPXGHOMCVGKIK-OAQYLSRUSA-N 456.564 4.483 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CCOC)C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 409214231 WYSSXMNSLQSDJJ-STZFKDTASA-N 470.547 4.094 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1C 409265403 SHFNRSBJDUGFQR-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1C 409344154 FUSSVVJTFZGRAE-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1Cl 409390837 LTNNYQYQYUOHBG-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 515803177 QVFPSRAHFABDFA-UHFFFAOYSA-N 458.843 4.453 0 40 JIAB CC(=O)N1CC[C@H]2CCCCN(Cc3ccc(C)cc3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978516 ZTXTVGOOZQASNQ-NAKRPHOHSA-N 477.649 4.369 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 659771 SQBRLARIHCUGDI-OAQYLSRUSA-N 466.603 4.469 0 40 JIAB COCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc3ccccc23)C1=O 2102698 SBOCFHNBKTUFEA-IGKIAQTJSA-N 453.542 4.043 0 40 JIAB biogenic COc1ccc(C)cc1-n1c(SCC(=O)Nc2cc(C)on2)nc2sc(C)c(C)c2c1=O 2624358 KIPFYOHMPKXOSE-UHFFFAOYSA-N 470.576 4.408 0 40 JIAB COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)c1 2688530 DTEDXONLVMIJCM-UHFFFAOYSA-N 478.451 4.167 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc(OCc4ccccc4)cc3)sc2c1 3334612 YKKOBPPPFVYVJZ-UHFFFAOYSA-N 468.556 4.296 0 40 JIAB O=C(Nc1ccccc1Cc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 3347528 XEDLXNDQGNPQKI-UHFFFAOYSA-N 470.978 4.204 0 40 JIAB COc1cccc2cc(C(=O)C[C@]3(O)C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)oc12 8722161 SNDJTZLXQFTUII-HHHXNRCGSA-N 489.911 4.462 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1 8873508 AXEXVVFCBBLXNY-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C3(C)C)cc2)cc1 8881520 LIJKAAOYRHOCDH-UHFFFAOYSA-N 472.497 4.200 0 40 JIAB Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)cc(C)c1Br 8927947 IOFCYRHNODJGOY-GNDPMSABSA-N 481.390 4.429 0 40 JIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 8965573 UHEQXBQJWPGOKI-AMGIVPHBSA-N 473.504 4.150 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Nc1ccc(Cl)c(Cl)c1)n2CCC 9120669 GAJBWUQVIOBCBJ-UHFFFAOYSA-N 468.341 4.152 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cccc(OC(F)F)c1 9139404 ROLJTWZLODZTGO-UHFFFAOYSA-N 470.457 4.284 0 40 JIAB CSc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)cc1 9346626 PJVXZRXVQGQRPG-HNNXBMFYSA-N 472.592 4.131 0 40 JIAB CNc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)s1 9365096 RCEDDJGYIBKLTI-AWEZNQCLSA-N 475.621 4.129 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)sc2c1 9367233 WLAFCBTXRGXAEG-GJZGRUSLSA-N 459.593 4.224 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@H](C)c1ccc(Br)cc1 9455061 CBRHZEKTPMELAZ-OAHLLOKOSA-N 451.386 4.033 0 40 JIAB O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12)Nc1cccc(Cl)c1 9519802 MPNNGFNIXBSYBF-UHFFFAOYSA-N 488.009 4.110 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)CC(=O)Nc2ccccc2C(=O)Nc2ccccc2)c(C)c1 9588281 QAIORCYUYDSZLQ-UHFFFAOYSA-N 458.562 4.373 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)C3CC3)ccc2C)cc1Br 9662897 KHRYBGPLZYPVSM-UHFFFAOYSA-N 453.358 4.306 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl 9671484 ZCPDMMGXUXAPEE-QFIPXVFZSA-N 475.932 4.208 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(Cc3ccc(Cl)s3)CC2)nc1 9672096 CXFNWCFZANGRHO-UHFFFAOYSA-N 477.055 4.334 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)nnc1-c1ccco1 9713484 UPKVZXNFQDUYTP-QGZVFWFLSA-N 454.552 4.175 0 40 JIAB COc1ccccc1CNC(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 9727886 OZVTVWTUJAJYDY-UHFFFAOYSA-N 450.589 4.337 0 40 JIAB CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3cccc(Cl)c3)nnc12 9831602 MMAKHAIGGBRRGO-UHFFFAOYSA-N 467.957 4.084 0 40 JIAB COc1cccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(C)ccc32)c1 9857111 SUZZZULUISUCPS-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974416 QABONOXYVJODMC-GFCCVEGCSA-N 475.767 4.281 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)cc1OCC 9986013 BQUBKUWOGDVOJL-CSKARUKUSA-N 491.968 4.070 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)CCC(C)C)nnc12 10144525 JSKRMJLPGJIFIN-SFHVURJKSA-N 463.607 4.375 0 40 JIAB Cc1ccc(NC(=O)[C@@H](C)Sc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 10439950 VJQRKLSWGRUSIN-GOSISDBHSA-N 470.616 4.288 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)cc1S(=O)(=O)NC(C)C 10552663 LNQAUOQAFPMQTB-UHFFFAOYSA-N 471.604 4.246 0 40 JIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)NC2CCN(C(=O)c3ccco3)CC2)c1 11528403 NJCWGTYIDMECIF-UHFFFAOYSA-N 488.519 4.315 0 40 JIAB Cc1ccc(-n2nnc3c(SCC(=O)N4CCC(Cc5ccccc5)CC4)ncnc32)cc1 11758570 QTXFFHJEPRNGFE-UHFFFAOYSA-N 458.591 4.092 0 40 JIAB CCCn1c(N2CCN(C(=O)CCc3ccccc3)CC2)nc2sc3c(c2c1=O)CCCC3 12407253 VEFDOEMVOHCBRD-UHFFFAOYSA-N 464.635 4.028 0 40 JIAB Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)n(-c2nc3c(cnn3-c3ccc(F)cc3)c(=O)[nH]2)n1 12444316 HGGLOGXTHQAPCY-UHFFFAOYSA-N 498.305 4.301 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCO)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 12474284 ZSICLLOPRXJLSN-UHFFFAOYSA-N 456.608 4.016 0 40 JIAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)N2CCOCC2)cc1 12679921 FZQMBQGIMDEDKK-QHCPKHFHSA-N 483.012 4.014 0 40 JIAB C[C@@H](C(=O)Nc1ccc(C(N)=O)cc1)N(C)Cc1ccc(-c2ccc(Br)cc2)o1 12750690 ICNUXCJIAKSXEA-AWEZNQCLSA-N 456.340 4.267 0 40 JIAB CN(CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1)S(=O)(=O)c1ccc(Cl)s1 12780930 BSHSJFJOVDHDSB-UHFFFAOYSA-N 461.952 4.469 0 40 JIAB Cc1ccc(CSCCNC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 12892846 LBDLKLGUECUJGG-UHFFFAOYSA-N 473.689 4.455 0 40 JIAB CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)N[C@@H](C)c1ccc(Br)cc1 12981967 IYZSYAWBKMNATM-IFXJQAMLSA-N 450.352 4.434 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)C[C@H]1Sc2ccccc2NC1=O 13000563 OXJCJYGIYPYOFK-MRXNPFEDSA-N 471.888 4.259 0 40 JIAB CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(Br)cc1)C2=O 13068849 VGWJPSADTIAFDQ-UHFFFAOYSA-N 450.377 4.305 0 40 JIAB Cn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2scc(-c3ccc(F)cc3)c2c1=O 13108045 KPTOKRPEJLHMRX-UHFFFAOYSA-N 481.530 4.107 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)cc2)cc1 13113539 CPQLAQGYLLWPIO-HMMYKYKNSA-N 491.613 4.066 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506533 ZZWTXPMSKZAQGN-VWLOTQADSA-N 490.629 4.092 0 40 JIAB CCOc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13506737 SUARTKCSCCIOHF-XMMPIXPASA-N 495.601 4.303 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5ccccc5)CC4)[nH]c(=O)c23)C1 13513496 CHNZPOFFRSLUAW-GOSISDBHSA-N 464.635 4.094 0 40 JIAB O=C1/C(=c2\sc3nc(-c4cccc(Cl)c4)nn3c2=O)c2ccccc2N1Cc1ccc(F)cc1 13757633 SEAWJSPFACVHNQ-MRCUWXFGSA-N 488.931 4.075 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CC[C@H]1Cc2ccccc2NC1=O 14347524 WDJLNOVWQIDWQQ-IBGZPJMESA-N 473.529 4.486 0 40 JIAB O=C(CS(=O)(=O)c1ccccc1)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1 16047998 WCQKKXXZKPXGTR-UHFFFAOYSA-N 462.552 4.454 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 16307112 RHAZMCUPQMBKPI-LJQANCHMSA-N 452.561 4.403 0 40 JIAB CCOC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)c2cccc(OC)c2)c1 16687788 BGBFRXHHFYVBOU-UHFFFAOYSA-N 473.573 4.446 0 40 JIAB CCCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)cccc12 19204335 IQWHSEOYUDRBCP-DEOSSOPVSA-N 497.617 4.418 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)c(=O)[nH]c2c1C 19823491 MMBUTBLCXMWRRV-QFIPXVFZSA-N 492.689 4.305 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccc1Br 19862751 RHRRNJFWYYISHM-MRXNPFEDSA-N 469.376 4.077 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3CCOCC3)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 19908520 RFFAKOJPEBNXBH-QGZVFWFLSA-N 485.650 4.431 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(SC)c1 20007201 YUJSGYGTTGIYFD-OAQYLSRUSA-N 470.616 4.254 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1)Nc1cc(F)ccc1F 20020453 KSVKJPALQCPTOZ-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB COc1ccc(CCNC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20050316 AKTXJZWGMAVYIP-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(F)cc1 20449620 YTIPATBWHKJRNQ-OAHLLOKOSA-N 468.506 4.005 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)cc1 20484690 OMMPBSACAMWPIZ-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB CCOC(=O)[C@H]1C(=O)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 20637620 SCEUGDRPLYRZME-FGZHOGPDSA-N 451.523 4.191 0 40 JIAB O=C(Cn1nc2c3cc(F)ccc3n(Cc3ccccc3)cc-2c1=O)Nc1ccc(F)c(F)c1 20937234 FQVSUHDICUUPHB-UHFFFAOYSA-N 462.431 4.407 0 40 JIAB CCOc1ccccc1NC(=O)CSc1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1 22536432 UQSWRFBNLRIGOP-RBUKOAKNSA-N 454.548 4.422 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(Cc3ccccc3)CC2)cc1 22785077 WWOWRMWJSXVSIV-SQJMNOBHSA-N 469.676 4.282 0 40 JIAB O=C(NCCSCc1ccc(Br)s1)[C@@H]1CCCN(C(=O)c2cccs2)C1 23151404 SPLJQUQFNRJVRR-CYBMUJFWSA-N 473.483 4.474 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N(Cc1ccccc1)C1CC1 25050656 RBPHRAXMNFRIMI-SFHVURJKSA-N 477.424 4.041 0 40 JIAB CCOc1ncccc1C(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(Br)cc2)cc1 26903919 CXAGWEWGBBTIES-UHFFFAOYSA-N 491.363 4.287 0 40 JIAB O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3cccc(Br)c3)ccc21 28206582 CFVJZDBJESBGCS-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCCO5)nc4ccccc34)cn2)CC1 30031034 DTJZEZMRIKVNDZ-UHFFFAOYSA-N 481.556 4.072 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)c1 31177488 KCMDVMMZEJZTLL-DEOSSOPVSA-N 484.549 4.157 0 40 JIAB O=C(CN1C(=O)[C@@H](c2cccs2)N(Cc2ccccc2)C1=O)Nc1ccnn1C1CCCC1 32925485 YRMMJGXCYONARQ-JOCHJYFZSA-N 463.563 4.204 0 40 JIAB COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1cccc(C)c1 32984930 ODTWFUWDEXVAMD-UHFFFAOYSA-N 496.972 4.224 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2c3cc(OC)ccc3n(C)c2c1=O 33287518 AKOOWGRGIQSMAM-UHFFFAOYSA-N 474.945 4.440 0 40 JIAB Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)cc1 35268839 XJJMTYALXUGXBQ-UHFFFAOYSA-N 466.969 4.019 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)Cc2noc3ccccc23)CC1 36394788 DCLDLLPRTZXSBK-HNNXBMFYSA-N 485.466 4.345 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O 36685857 JSXFXIUXNBJNNJ-UHFFFAOYSA-N 479.562 4.059 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)Nc3cccc(-c4cnco4)c3)ccc2Cl)C[C@@H](C)O1 40152472 SFBSNMDJVJUQOF-GASCZTMLSA-N 475.954 4.045 0 40 JIAB Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(Cl)cc1 40396022 FVDUCBPEMDZEEV-UHFFFAOYSA-N 465.300 4.105 0 40 JIAB COc1ccc(C)c(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c1 40399497 SZQWZWOJZNGBSI-OAHLLOKOSA-N 488.331 4.202 0 40 JIAB COc1cc(NC(=O)NCC2CCN(C(=O)c3cc4ccccc4o3)CC2)cc(OC)c1OC 43990896 TXKUTTRARIHQLP-UHFFFAOYSA-N 467.522 4.133 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccc(OC)cc2OC)cc1 44166261 YPXUZVBOQBELBA-UHFFFAOYSA-N 468.579 4.150 0 40 JIAB COc1ccccc1CNC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1 49421068 QKIBAIZWRAJNTI-UHFFFAOYSA-N 492.576 4.332 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)Cc4cccc(OC)c4)cc3)cn2)cc1 49422176 HPGAYJVGWYMLIT-UHFFFAOYSA-N 470.529 4.382 0 40 JIAB CCN(CC)c1nc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n(C(C)C)c(=O)c2s1 65319433 BSLAJKNYULGMMT-UHFFFAOYSA-N 473.624 4.214 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c(OC)c1 67689751 RDXWQMLSZFTFSG-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CCNC(=O)c3ccc4c(c3)CCCC4)C2=O)cc(OC)c1OC 96021800 RKDDQEYLRPJENF-HYARGMPZSA-N 496.585 4.058 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 101224914 HSBGDQRPMLKVIF-TWFFJPETSA-N 490.383 4.187 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1cccnc1Cl)C(=O)Nc1ccccc1 215741792 QRJSTHJRRPLAFG-SFQUDFHCSA-N 451.866 4.103 0 40 JIAB COC(=O)c1cn(C(=O)[C@@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c2ccccc12 222631900 PXPNSHAMUCCSGD-GFCCVEGCSA-N 469.346 4.230 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)s1 223301684 ZSIAVZVIYJHEKD-UHFFFAOYSA-N 462.622 4.183 0 40 JIAB Cc1ccccc1CN(C(=O)CCc1ccc2c(c1)OCCO2)[C@H](C)C(=O)NC1CCCC1 223787690 AWQQDCGWKZXWRR-HXUWFJFHSA-N 450.579 4.175 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc(C)c1C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223956091 FFYXKWXAFOPMFK-GOSISDBHSA-N 473.422 4.350 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 224174470 IGJSLOZEWPSCOE-ZDUSSCGKSA-N 479.813 4.305 0 40 JIAB CS(=O)(=O)N(CC(=O)NCC1(c2ccccc2)CCOCC1)c1ccc(Oc2ccccc2)cc1 224684293 COKRFCUYTKCXGC-UHFFFAOYSA-N 494.613 4.110 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)s1 225021604 DEDPBIZTALAUMU-UHFFFAOYSA-N 462.622 4.101 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)ccc21 225041805 ZLAYVPKEVBUYMV-UHFFFAOYSA-N 480.011 4.070 0 40 JIAB CCOC(=O)COc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cc1 225918666 ZLGZDJOQUGGISJ-UHFFFAOYSA-N 478.339 4.081 0 40 JIAB CC1(C)CC(C(=O)N[C@@H](CCN2[C@H]3CC[C@H]2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1 253394027 YHEMYMWBIDVLAL-SDHOMARFSA-N 479.665 4.057 0 40 JIAB CC[C@H](C(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCOCC2)CC1)c1ccccc1 257245395 IPHKILZUNNTAOY-VWLOTQADSA-N 464.606 4.117 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 260721025 VTPJBQQDPGERRS-ROUUACIJSA-N 482.654 4.307 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 408600685 BZZSYKUCTSGXGD-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408607760 OFANIVXEBPQETF-UHFFFAOYSA-N 453.713 4.060 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)S(C)(=O)=O 408625588 VQCMVEFXLXHGIZ-UHFFFAOYSA-N 486.977 4.374 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)c1 408636221 ZQAKZXLWVUJWKH-UHFFFAOYSA-N 454.548 4.493 0 40 JIAB C[C@H](C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 408640963 BTJUUGKUEAIGHY-WTPAXMCGSA-N 483.351 4.429 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(N3C(=O)[C@H]4[C@H](C)C=CC[C@H]4C3=O)cc2)cc1Cl 408654279 BDAYXTYXXIAUBE-YOMUGFJLSA-N 466.921 4.146 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2[C@@H](C)C=CC[C@H]2C1=O 408659262 KJWYOVHQFDCDJZ-DVWYVKNESA-N 486.568 4.272 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2[C@H](C)C=CC[C@H]2C1=O 408659265 KJWYOVHQFDCDJZ-RXMFSQCZSA-N 486.568 4.272 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408673380 WRSNBRVXXSMHIN-FDCLOXCDSA-N 486.568 4.272 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)ccc1F 408677136 AKFDSRMHCFMVMX-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408702230 LVAPBJBOTXRNEG-UHFFFAOYSA-N 473.447 4.441 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 408924681 LHSYUTLOXZCVBC-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409057757 KXHROEXNVHHIQK-OAQYLSRUSA-N 457.644 4.275 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)sc2c1CCCC2 409135812 WBHFUNKURBTGLE-UHFFFAOYSA-N 485.027 4.170 0 40 JIAB CC[C@H](C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409205925 RDYVEPOKDYEJPE-RANIVTSPSA-N 468.531 4.310 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)cc1OC 409335677 YKPPFWRQQGTXKN-LICLKQGHSA-N 477.336 4.141 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(OC)cc1 409347143 MQGUYAJAAJDHSU-MDWZMJQESA-N 485.997 4.020 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 409353754 QUVRRVWIOUGPPI-CQSZACIVSA-N 473.986 4.182 0 40 JIAB O=C(Cc1cccc(F)c1)NC[C@H]1CC[C@H]2CN(C(=O)c3ccccc3)c3ccccc3CN21 585110207 WOJDIGPSEBCSIH-RPBOFIJWSA-N 457.549 4.178 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1=O 643556828 PZNQKHRCQXHGSB-LJAQVGFWSA-N 496.623 4.400 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3C[C@H](C(=O)N4CCCCC4)Oc4ccccc43)c12 653415321 QRQGOTAZEVJRIJ-RUZDIDTESA-N 495.583 4.364 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)C2(C(=O)NC3CCCC3)CCCCCC2)no1 800261 VWPBWSXEFALMIW-UHFFFAOYSA-N 484.597 4.475 0 40 JIAB COc1ccccc1NC(=S)N(Cc1cccnc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 895195 OIRASBRFSIUQKJ-UHFFFAOYSA-N 490.585 4.348 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCCC3 2095090 COEIXXNOSBKRKI-OSPHWJPCSA-N 483.586 4.279 0 40 JIAB biogenic CCCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](C)NS(=O)(=O)c3ccc(C)cc3)ccc12 2149566 XPSWTAMVCRPOAY-KRWDZBQOSA-N 457.548 4.025 0 40 JIAB biogenic CCOc1ccc(S(=O)(=O)c2cn(Cc3ccccc3F)c3ccc(OC)cc3c2=O)cc1 2687967 WSABEBVCHMBTHU-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)c1ccc(C(=O)c3ccccc3)cc1)CS(=O)(=O)C2 3008492 VTRSMIXBEPCKIE-UHFFFAOYSA-N 471.538 4.092 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6078245 IJJWKDFRQAWAOD-UHFFFAOYSA-N 465.667 4.149 0 40 JIAB O=C(CSc1ccccc1NS(=O)(=O)c1ccccc1)Nc1nnc(C(F)(F)F)s1 8667142 ULRPDHRHSAYNHD-UHFFFAOYSA-N 474.511 4.089 0 40 JIAB Cc1c(NC(=S)NC(=O)c2cccc(Br)c2)cccc1-c1nn2c(C)nnc2s1 8832739 DMBBKPHRHRBFDC-UHFFFAOYSA-N 487.408 4.359 0 40 JIAB COc1ccc(/C=C/C(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1OC 8869517 GWMVUPHXBDOZNC-SNMYMPMCSA-N 471.619 4.230 0 40 JIAB COc1ccc(CNC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)[C@@]4(C)C3=O)cc2)cc1 8918443 NJXLMXMOTVSIDO-LJAQVGFWSA-N 494.551 4.347 0 40 JIAB biogenic CC(=O)c1c(C)[nH]c(C(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c1C 9244998 CFFBVTQWSJHGLK-UHFFFAOYSA-N 475.592 4.125 0 40 JIAB CC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@H]1CCCO1)CCCC3)C(C)C 9256907 NXZYPNAALZORDO-MRXNPFEDSA-N 463.669 4.253 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccco3)n2CC(C)C)NC(=O)N[C@@H]1c1cccs1 9316703 JVHFFMLTOCPHQH-GOSISDBHSA-N 487.607 4.219 0 40 JIAB Cc1ccc(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1C 9434025 WMRAZWDTLZRELG-HSZRJFAPSA-N 472.585 4.205 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 9491650 JGPFEWDHJXPQIH-UHFFFAOYSA-N 493.994 4.208 0 40 JIAB Cc1ccc2nc(NC(=O)CSc3nc(=O)cc(N)n3-c3ccc(Cl)cc3)sc2c1 9518806 NNZSPGKAOVUVGF-UHFFFAOYSA-N 457.968 4.117 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)c2cc(C)sc2C)cc1 9607813 CQSPEDUPGFAXBK-JOCHJYFZSA-N 463.559 4.412 0 40 JIAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 9612922 MLFLCJLYTSVHMQ-AWEZNQCLSA-N 499.397 4.426 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1)Nc1nc2ccc(F)cc2s1 9670829 AWFGOURTVFRPSO-AWEZNQCLSA-N 470.551 4.055 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9672295 MQKNSTZOFSTWIP-NRFANRHFSA-N 450.516 4.024 0 40 JIAB Cc1cccc2c1N(CC(=O)Nc1ccccc1)C(=O)[C@]21SCC(=O)N1c1ccc(F)cc1 9753156 CDISIGNNAGPNFB-RUZDIDTESA-N 461.518 4.052 0 40 JIAB C[C@H](CNC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)c1ccccc1 9831337 JQJLMTAMSRZZOB-LJQANCHMSA-N 483.547 4.084 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCc1ccc(F)cc1 9981677 HIFSOPQDLCDUSC-UHFFFAOYSA-N 455.461 4.212 0 40 JIAB COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 10089795 LIKLMVGWFKOKAA-HXUWFJFHSA-N 490.610 4.214 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccco4)cc3)o2)c1 10220693 SIVGKJIAIFYQOH-UHFFFAOYSA-N 466.519 4.019 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)c1 10295592 KFMXIBZQPNJJQV-UHFFFAOYSA-N 492.475 4.326 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(CN(c2cccc(Cl)c2)S(C)(=O)=O)cc1 10333089 IBFAPJJVFGOIIK-UHFFFAOYSA-N 472.950 4.345 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)c1nc(-c2cccs2)n(-c2ccccc2)n1)c1ccc(F)cc1 10895508 SYNWAISJYMVTLI-FQEVSTJZSA-N 458.522 4.388 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 11358139 DFSIALDUSGDAQC-UHFFFAOYSA-N 486.937 4.033 0 40 JIAB CS(=O)(=O)c1cccc2sc(N3CCN(C(=O)c4cccc(Oc5ccccc5)c4)CC3)nc12 12494548 FTNHRINEWUGHBD-UHFFFAOYSA-N 493.610 4.455 0 40 JIAB CN(CCCNC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 12544986 JSBQMNDPKMGRMR-UHFFFAOYSA-N 477.586 4.402 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=S)N[C@H]1c1ccc(O)c(OC)c1 12557382 UGEDZVKYOMSSHA-SFHVURJKSA-N 463.353 4.046 0 40 JIAB O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 12659745 MZBXXZNQKIDQAG-UHFFFAOYSA-N 478.570 4.324 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 12709846 KDARYAOPZAQNNU-OAQYLSRUSA-N 494.592 4.072 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1 12797653 LDFPPTLSZYMDPJ-CQSZACIVSA-N 470.784 4.197 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NCc4ccc5c(c4)OCO5)c3N2)cc1 12847958 UWDHJSNUBHQZBW-PXNSSMCTSA-N 474.439 4.211 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 12864240 NJJPHRYWQZKCOS-UHFFFAOYSA-N 490.006 4.359 0 40 JIAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1ccccc1 12920296 PLRADIZLKAECBV-RUZDIDTESA-N 454.636 4.480 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13023778 YXXSTKQCRGDIOZ-DEOSSOPVSA-N 474.540 4.045 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)c1ccc(F)c(F)c1 13112847 NKTSJWQXQPKVNZ-UHFFFAOYSA-N 479.888 4.136 0 40 JIAB COc1ccc(CCN2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]2CC(=O)Nc2ccccc2)cc1 13135542 IWMLZRTVNZYTJO-DEOSSOPVSA-N 473.529 4.113 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)n1Cc1ccccc1 13346092 DQBZASYRSZIKDO-UHFFFAOYSA-N 492.513 4.022 0 40 JIAB Clc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1 13505285 KOCRBOFHJGLARO-QFIPXVFZSA-N 450.999 4.348 0 40 JIAB Cc1ccccc1[C@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1ccc(F)cc1 13506869 MJGSHJBVNVFKBT-RUZDIDTESA-N 477.536 4.290 0 40 JIAB CCc1cccc(CC)c1NC(=O)CN1CCC(NC(=O)c2ccccc2Br)CC1 13562891 OTIGGAKGNDEVBM-UHFFFAOYSA-N 472.427 4.407 0 40 JIAB COc1ccc([C@@H](CNc2ncnc3sc4c(c23)CCCC4)N2CCOCC2)cc1OC 14251364 YUZYHGMQKHSCIF-GOSISDBHSA-N 454.596 4.073 0 40 JIAB Cc1nc(CN2CCN(C(=O)c3ccc(Cl)c(NC(=O)c4cccs4)c3)CC2)cs1 14380870 AABDFUSABLCIGW-UHFFFAOYSA-N 461.012 4.377 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3sccc3-c3ccc(C)cc3)CC2)cc1 14635322 RVFUQVSDVBTNSB-UHFFFAOYSA-N 468.600 4.073 0 40 JIAB COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1S(=O)(=O)N1CCCC1 15620214 GBMFRKRZFSZSIA-UHFFFAOYSA-N 485.631 4.109 0 40 JIAB CCOc1ccc(-c2noc(-c3ccc(CS(=O)(=O)c4ccc(OC)c(OC)c4)o3)n2)cc1 16847006 JQDHSMFAJYSDAV-UHFFFAOYSA-N 470.503 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)cc1Cl 20006638 ZHGFWKWZNGTXLI-HXUWFJFHSA-N 480.920 4.155 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccc2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 20418760 OIOWZLWKZJPTMA-OWXSRONMSA-N 483.568 4.321 0 40 JIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1 20493641 NJNSZYPNGPLKGA-SFHVURJKSA-N 466.987 4.319 0 40 JIAB Cc1csc2nc(COC(=O)c3cccc(NC(=O)CSc4ccccc4)c3)cc(=O)n12 21633090 HWCDANSAOSJMKS-UHFFFAOYSA-N 465.556 4.152 0 40 JIAB Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797061 ZDFOHILHEBNTBS-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@](C)(CCc2ccc(OC(F)F)cc2)C1=O)c1cc2ccccc2o1 22080661 XDXZIMQIKDOXEA-SGANQWHYSA-N 485.487 4.155 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1 22274031 YNOOSDZDUFPZSD-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB C[C@H](NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)c1ccc(-c2ccccc2)cc1 22790899 SVJNWRSXCKJJER-NRFANRHFSA-N 491.035 4.441 0 40 JIAB Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)c1C 28230405 CNWSJBSJFZROPY-UHFFFAOYSA-N 496.413 4.387 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(F)c4)c(=O)n32)cc1 28632543 WVKXMFWEUXEKOH-ZMIGGIFCSA-N 499.567 4.022 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cc(Cl)c(Cl)cc1Cl 30869707 UUYRDRRGTJRDSG-UHFFFAOYSA-N 490.796 4.178 0 40 JIAB Cn1cccc1[C@@H]1CCCCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O 32902680 HXEXGDMYWBOCMQ-FQEVSTJZSA-N 457.372 4.032 0 40 JIAB O=C(NCc1ccccc1C(F)(F)F)c1ccc(Oc2nccnc2N2CCOCC2)cc1 33296780 QWZBAYFWPONMSD-UHFFFAOYSA-N 458.440 4.054 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(N3CCN(c4ccccc4Cl)CC3)nc2c1 33300635 IPWFNMLYNNUPIF-UHFFFAOYSA-N 488.975 4.211 0 40 JIAB COc1ccc(OCC(=O)N[C@@H](NC(=S)Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 35168686 RLYKQNMMAANLPK-SFHVURJKSA-N 490.840 4.490 0 40 JIAB CCOc1cccc(-c2noc(-c3ccc4c(=O)n(CCc5ccccc5)c(=O)[nH]c4c3)n2)c1 38652342 GATXZICKESWLRJ-UHFFFAOYSA-N 454.486 4.048 0 40 JIAB Cc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c2cnn(Cc3cccs3)c2n1 39555078 PSGHSJOAAGCPJS-UHFFFAOYSA-N 459.575 4.340 0 40 JIAB CCOc1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3cc(C)ccc3n2)s1 41086309 YWNBMLCTSZAMJZ-UHFFFAOYSA-N 468.564 4.189 0 40 JIAB Cc1cccc(C(=O)N2CCN(c3oc(-c4ccco4)nc3S(=O)(=O)c3ccc(F)cc3)CC2)c1 44974823 MXJGNZFTMTWTDH-UHFFFAOYSA-N 495.532 4.177 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCSCc3ccsc3)cc2)cc1 48363992 RXODATCNGDSKPW-UHFFFAOYSA-N 488.656 4.092 0 40 JIAB CCOc1ccc(-n2c(=O)c3sccc3n(Cc3nc(-c4ccc(C)cc4)no3)c2=O)cc1 48989081 LYQPDRPLIUXLTI-UHFFFAOYSA-N 460.515 4.019 0 40 JIAB Cn1c([C@H](NC(=O)[C@@H]2CCCN(C(=O)Cc3ccccc3)C2)c2ccccc2)nc2ccccc21 72038729 QSTVZBHSRQFXEX-YIXXDRMTSA-N 466.585 4.260 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Oc3ccc(N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)cc3)cc1)[C@H]1C=C[C@H]2C1 100500730 UXVPESOBSBQCFP-FIWMQIOPSA-N 492.531 4.102 0 40 JIAB O=C1[C@@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 100971892 XYZBWZHTRKBXFK-OSIAAWHGSA-N 478.570 4.253 0 40 JIAB O=C(NCCSC1CCCC1)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 222774161 CAWRUMRDRQNKGZ-MRXNPFEDSA-N 479.495 4.327 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2 223858309 YDZFIRUHKOECGE-GOSISDBHSA-N 478.586 4.125 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(CN(c4ccccc4)S(C)(=O)=O)cc3)s2)cc1 223903873 MRMFVKMGVGBPIJ-UHFFFAOYSA-N 494.598 4.432 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 223961516 CDBGFRJOCHONHQ-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB C[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 224528042 RUNINVMJRHTMJN-SFHVURJKSA-N 497.583 4.162 0 40 JIAB CCC[C@H](C)NC(=O)c1ccc(OCC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224838529 KAEDNWPGJPDNKF-INIZCTEOSA-N 453.004 4.478 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)s1 225602476 XACMPCMZSOVMBQ-UHFFFAOYSA-N 483.040 4.446 0 40 JIAB COc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C 225711143 FMFQRNCTIAIZOT-QGZVFWFLSA-N 477.399 4.026 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1Cl)Cc1ccccc1Cl 225786804 QTTJUMMQQNLSDA-UHFFFAOYSA-N 495.881 4.458 0 40 JIAB C[C@H]1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCc3cccnc3)n2)C1 225940584 CYAWOFQTHBUZFK-SFHVURJKSA-N 459.623 4.115 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 226014800 WSFLEYPBYOALHV-UHFFFAOYSA-N 494.613 4.239 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1 226085870 MOOLAQPNZNPVLF-UHFFFAOYSA-N 495.439 4.376 0 40 JIAB O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 408563445 MTIVHQLNXXRFRU-KRWDZBQOSA-N 463.397 4.230 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408617908 FCHPOEASXIXUOD-UHFFFAOYSA-N 451.548 4.268 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1)Nc1ccccc1 408667905 UAAOIAKTHLQLLB-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB COc1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)c(OC)cc1Cl 408680536 ZVGBSEZBMVPXBI-UHFFFAOYSA-N 482.986 4.229 0 40 JIAB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Br)c3cccnc23)cc1 409176628 TVBJWFHPPNGUIH-UHFFFAOYSA-N 455.308 4.451 0 40 JIAB O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)[C@H]1CCCN1C(=O)c1ccc2c(c1)OCO2 503175748 MWWYSCQAJFBQDA-LKMDLDDFSA-N 480.564 4.433 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3ccc(C)cc3C)CC2)cc1OCCn1cccn1 585271123 JRQRAVDOFUKFJY-NDEPHWFRSA-N 479.621 4.384 0 40 JIAB CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(F)cc4)CC3)cc2)cc1 586832962 DZDPLABZWHZTRV-UHFFFAOYSA-N 495.576 4.491 0 40 JIAB CCCCCCN[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382635 WIBZRTRWQVVQHN-GXRSIYKFSA-N 451.533 4.233 0 40 JIAB biogenic,in-vitro Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)c1 687409 GUVMQLZZWHNHTJ-AWEZNQCLSA-N 477.512 4.364 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 913782 UDSINNVGCAWKAQ-UHFFFAOYSA-N 482.583 4.076 0 40 JIAB Cc1ccc(C)c(NC(=S)N(CCN2CCOCC2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1 920079 NYONAUFSFPGNHR-UHFFFAOYSA-N 478.662 4.293 0 40 JIAB COc1cccc2cc(-c3cc(=O)oc4c(C)c(OCC(=O)OC(C)C)ccc34)c(=O)oc12 2132291 LRQBGYUFIVRNQG-UHFFFAOYSA-N 450.443 4.214 0 40 JIAB biogenic CCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c3c(c12)CCCC3 2371704 GKLGJCUIFJNONP-NRFANRHFSA-N 483.586 4.341 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC 3371130 URUYVSDXHBKWRY-UHFFFAOYSA-N 468.531 4.430 0 40 JIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1C 3399495 NEOUPIIKJKCBFL-SFHVURJKSA-N 459.498 4.125 0 40 JIAB O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)[C@H]1CC(=O)N(CCc2ccccc2)C1 3435672 FGJRZYGFCJMEOL-FQEVSTJZSA-N 472.566 4.450 0 40 JIAB COc1ccc(C(=O)CSc2nn3c(SCC(=O)c4ccc(OC)cc4)nnc3s2)cc1 3664483 KNKHYEISBUEUEE-UHFFFAOYSA-N 486.600 4.153 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4199831 GPLHYXPUZDDDEK-PMPSAXMXSA-N 453.896 4.117 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6198068 PFWGHMMVUYCIOK-DEOSSOPVSA-N 460.557 4.086 0 40 JIAB Cc1ccc(-c2csc3ncnc(Sc4ccc(S(=O)(=O)N5CCOCC5)cn4)c23)cc1 8705263 REAJZVCPRQYYHX-UHFFFAOYSA-N 484.628 4.234 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CNc2ccc(C(=O)N(C)C)cc2)cc1OC 8726015 JEGKLVYIKQDKSS-OAQYLSRUSA-N 492.601 4.257 0 40 JIAB Cc1cc(NC(=O)c2ccc(CN3C(=O)C(=O)N(Cc4cccs4)C3=O)cc2)ccc1Cl 8751783 ALMKMHUYMOOYHD-UHFFFAOYSA-N 467.934 4.453 0 40 JIAB C[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NCCC1=CCCCC1 8791610 DROJOGMMZLHURQ-STNVRERYSA-N 496.611 4.149 0 40 JIAB biogenic Cc1ccc(Cc2nnc(NC(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)o2)c(C)c1 8922595 XCVWDGRDLFIXOQ-UHFFFAOYSA-N 482.606 4.483 0 40 JIAB CC(C)c1ccc(S(=O)(=O)[C@H]2C(=O)N[C@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 9407607 PZKDCENNEIAXRT-DSKINZAPSA-N 464.381 4.127 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccc(C(=O)Nc3ccc4c(c3)OCO4)cc1)CC2 9419285 FPXJGRMIDLRBOT-UHFFFAOYSA-N 475.501 4.275 0 40 JIAB biogenic C[C@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc(F)cc1 9464507 RNSFMYUVTQMTAD-AWEZNQCLSA-N 463.556 4.261 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)Nc1cc(Cl)ccc1-n1cncn1 9499184 ANYPBSUEKYKSHW-UHFFFAOYSA-N 465.970 4.169 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1OC 9585471 OTSLDDYPKVMTDW-UHFFFAOYSA-N 454.596 4.205 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nnc2[C@H](C)N2CCCCC2)cc1 9596001 DLZLFXMYUURUAJ-KRWDZBQOSA-N 496.662 4.493 0 40 JIAB COc1c(C)cc(S(=O)(=O)Nc2cccc(-n3c(C)nc4ccccc4c3=O)c2)c(C)c1C 9707423 BUVIHSVXLNCUAQ-UHFFFAOYSA-N 463.559 4.429 0 40 JIAB CCOCCCNC(=O)c1ccccc1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1 9762874 MWKQSIKRMMSPOT-UHFFFAOYSA-N 482.602 4.247 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 9855817 XQXHFBWAIVKZBG-UHFFFAOYSA-N 472.472 4.301 0 40 JIAB O=C(Cn1c(=O)n(C2CCCCC2)c(=O)c2cc(Br)ccc21)Nc1ccccc1 9935600 QLMJLLRXRBLQKU-UHFFFAOYSA-N 456.340 4.070 0 40 JIAB CCc1cccc(C)c1NC(=O)CSC(Nc1ccc(C)c(C)c1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974284 AAJPNDVTLBCBQF-UHFFFAOYSA-N 494.617 4.220 0 40 JIAB COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)ccc1OC(C)C 9990749 IUXOXIMGXWYJBH-WEVVVXLNSA-N 465.546 4.388 0 40 JIAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)c(OC)c1OC 10352971 NWGAUUVVZCLBRA-NRFANRHFSA-N 494.573 4.357 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ccc3c(c2)OCCCO3)c1 10603277 KIELIRPKRFNWRB-UHFFFAOYSA-N 484.599 4.404 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)N(C)CC(=O)Nc4ccccc4Cl)CC3)c2c1C 10995460 UWRCOEGPNBEMJY-UHFFFAOYSA-N 472.014 4.275 0 40 JIAB CCc1ccc([C@H](CNC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)N(C)C)cc1 11604057 CBCHRBWNSJWUBB-QHCPKHFHSA-N 486.454 4.283 0 40 JIAB CC[C@@H](C)c1ccc(-c2csc(NC(=O)CCc3c(C)nc(N4CCOCC4)[nH]c3=O)n2)cc1 11810390 VICFKMWYWZHMFI-MRXNPFEDSA-N 481.622 4.123 0 40 JIAB Cn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 12427819 RIGORQOSYOJSSX-NHCUHLMSSA-N 490.585 4.049 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)cc1 12525912 VAJRONOMHLMBNN-DEOSSOPVSA-N 497.617 4.354 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)c1ccccc1 12580281 QTONILJYWAJPEC-DEOSSOPVSA-N 494.661 4.024 0 40 JIAB Cc1cc(C(=O)CSc2nccn2-c2ccc(Cl)cc2)c(C)n1[C@H]1CCS(=O)(=O)C1 12604155 BZULHZZVXXXXRP-SFHVURJKSA-N 464.012 4.279 0 40 JIAB CCCOc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)cc1 12749783 KLHKZSHUGQSCEP-UHFFFAOYSA-N 453.564 4.427 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 12781364 IUOCAUKDEHPGSS-KRWDZBQOSA-N 468.541 4.244 0 40 JIAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(Br)ccc2I)c1 12782215 WLNRGCNWVQLDGD-UHFFFAOYSA-N 485.119 4.198 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccc(Cl)cc1Br 12857669 KIQRNLWSXZHKLS-UHFFFAOYSA-N 485.165 4.420 0 40 JIAB Cc1cc(C)n(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccccc4Cl)cc3)nn2)n1 13010169 QHHWFDBBPBLMDN-UHFFFAOYSA-N 454.943 4.477 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13032464 YRIUMDKPOWMYNC-VWLOTQADSA-N 473.577 4.408 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500442 PNBCAJGEFCBMAX-XMMPIXPASA-N 472.549 4.457 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506833 SJVRIWYWQOIEOZ-AREMUKBSSA-N 473.573 4.460 0 40 JIAB O=C(CCCCCCC(=O)NC[C@@H]1OCCc2ccccc21)NC[C@@H]1OCCc2ccccc21 13549670 YDOIFJAVWMPPLN-UIOOFZCWSA-N 464.606 4.187 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc2c(c1)OCCO2 13568063 TYUKURZUTDSOPQ-UHFFFAOYSA-N 483.524 4.419 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 13669122 AXGPALGMQXPSGN-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(C)c(C)c2)cc1 14400509 IIRSJCZMDNHKBH-UHFFFAOYSA-N 454.548 4.439 0 40 JIAB COc1ccc(C)cc1CCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(C)c2)cc1 15176150 JLGVZRLCMJHMHQ-UHFFFAOYSA-N 452.576 4.394 0 40 JIAB NC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 15568504 JQYFWXNXADCGDN-UHFFFAOYSA-N 464.330 4.145 0 40 JIAB O=C(COc1ccccc1)Nc1cccc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)c1 15772137 QPZYMRREJLQTOG-UHFFFAOYSA-N 489.553 4.009 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc3nc(SC)sc3c2)ccc1F 15896760 ROBAURSMESQJPZ-UHFFFAOYSA-N 453.586 4.440 0 40 JIAB COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1cc(=O)oc2cc(C)c(C)cc12 16631368 NXBBSYYBCBEITB-OAQYLSRUSA-N 451.519 4.090 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc3ccccc3c2)cc1 16639020 LYULAPKSOVRBPN-UHFFFAOYSA-N 468.575 4.446 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 18421964 VURQVGDAVZXUIQ-QFIPXVFZSA-N 476.916 4.038 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)N4CCCN4[C@@]3(c3ccccc3)C2=O)cc1 19173089 ZGUXVWXGNUPKJY-BXTSTYNKSA-N 453.542 4.148 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cc(OC)ccc2[nH]c1=O)c1nnnn1C1CCCC1 19526615 LAPNXMMJUZHJHQ-XMMPIXPASA-N 458.566 4.250 0 40 JIAB CCc1nn2c(ncc3c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc32)c1-c1ccccc1 19818853 KBIINASOGUEWLA-UHFFFAOYSA-N 456.502 4.289 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@@H]2CCCc3ccccc32)cc1 20011168 KANICGBOWJQUSX-AREMUKBSSA-N 478.614 4.122 0 40 JIAB COc1ccc([C@H]2CC(=O)c3c(C)nc(N4CCN(c5ccccc5F)CC4)nc3C2)c(OC)c1 20101956 OPHAGQYDNDPWSK-GOSISDBHSA-N 476.552 4.181 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 20104967 NEEIXFZFMABGAW-UHFFFAOYSA-N 482.602 4.135 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCOCC2)c(Br)c1 20611537 NAEVHCCZSYMNCV-UHFFFAOYSA-N 470.161 4.309 0 40 JIAB COCc1ccc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2cc4ccccc4o2)CC3)o1 20999529 AFRDOBOQLFEPDM-QFIPXVFZSA-N 491.592 4.339 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCc1ccc(C)cc1)n2CC 21693787 NICQGIVXVGXOBN-UHFFFAOYSA-N 457.596 4.071 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 22274493 IVCPLXHSJKTIKQ-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1-n1ccnc1 22428405 HMOVFAQGGUFXNO-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)c1ccc(F)cc1 22536980 PTXIFADYZUVMSR-SFHVURJKSA-N 468.550 4.223 0 40 JIAB O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCN(CCN2CCCC2)CC1 22781439 NUIQBNMSNQFOKE-UHFFFAOYSA-N 478.040 4.105 0 40 JIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 23956145 PNMHOIPJODFHMM-UHFFFAOYSA-N 491.823 4.471 0 40 JIAB CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)Cn1c(=O)cnc2ccccc21 24007260 NMWUDRHRWWJSFV-UHFFFAOYSA-N 486.528 4.085 0 40 JIAB O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)cc1 24246237 CLUICCCUXCLMDR-UHFFFAOYSA-N 479.389 4.330 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(NCc3coc(-c4cccs4)n3)c2c1C 24527618 PYTSTBSDLHBWTG-UHFFFAOYSA-N 499.618 4.337 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCSC[C@@H]32)C(=O)N1c1ccc(C(F)(F)F)cc1 25185343 PJHMEWJFFJBAJX-UTKZUKDTSA-N 461.465 4.293 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)[C@@H]1CCCN(c2cnccn2)C1 29756586 VUBFIGIBLGJUFL-QGZVFWFLSA-N 455.356 4.374 0 40 JIAB CCCc1nnc(S)n1CC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 30180854 NLXUJJKYPSTNQB-UHFFFAOYSA-N 476.071 4.246 0 40 JIAB CC(C)Oc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 30751119 SRMMQLDOLAHJKV-UHFFFAOYSA-N 450.988 4.232 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCC(Cc2ccccc2)CC1 30853451 CPHWQIQJFJGEGX-SANMLTNESA-N 468.663 4.142 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2F)nc2c3cc(OC)ccc3n(C)c2c1=O 33287523 DFOLLYKHIVTDPZ-UHFFFAOYSA-N 474.945 4.440 0 40 JIAB COc1ccc(CC(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 33739217 FBVJAVUSTXGHBF-KRWDZBQOSA-N 481.622 4.098 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971301 UIEPTONPOYWWLR-UHFFFAOYSA-N 486.557 4.260 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)/C=C/c2ccccc2)c1 57222737 XDVUEPZMDOGQLO-NTCAYCPXSA-N 455.558 4.447 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2OC)cc1 57487636 WOSMOPXAAPWXBU-UHFFFAOYSA-N 453.545 4.195 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc2O1 64985883 IFRCBPSJAGQFRK-DEOSSOPVSA-N 466.559 4.215 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2ccc(N3CCC(CO)CC3)cn2)[C@@H]1c1ccccc1OC 65551294 GXKUTXTYQHBPSL-KCWPFWIISA-N 494.636 4.017 0 40 JIAB COc1cccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc(F)c(Br)c3)no2)c1 67207814 HWCNNSSTBNHAPY-UHFFFAOYSA-N 485.313 4.432 0 40 JIAB CCOc1cc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)ccc1OC 67261054 UDGNIZFBCSJQKC-UHFFFAOYSA-N 488.588 4.400 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2oc3ccccc3c21 72333282 MLSCJSKCPTYGFE-UHFFFAOYSA-N 489.915 4.258 0 40 JIAB CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1 89958925 WTMODKJMFMOZJQ-UHFFFAOYSA-N 479.364 4.098 0 40 JIAB COc1ccc(CCN2C(=O)[C@H]3ON(c4ccccc4)[C@@H](C4CCCCC4)[C@H]3C2=O)cc1OC 95481364 RCMACQQNRTZIDC-DSITVLBTSA-N 464.562 4.001 0 40 JIAB CC(C)(CC(=O)O)CC(=O)Nc1ccc(F)cc1S(=O)(=O)Nc1ccc(Br)cc1 97527659 MPSAYSCOVYGWCX-UHFFFAOYSA-N 487.347 4.219 0 40 JIAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100288142 IYXYYOXLKGNVGP-CAMMJAKZSA-N 457.548 4.316 0 40 JIAB CCOc1ccc(/N=c2\scc(-c3cccc(S(=O)(=O)N(C)C)c3)n2CCCOC)cc1 101439703 VMUZJEBNGBSLST-VHXPQNKSSA-N 475.636 4.135 0 40 JIAB CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC(N)=O)C(=O)O)C2=O)cc1 110708501 WYLCPXOTGCYINL-SWVCQTRFSA-N 478.636 4.346 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H](C)SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 113481012 BQIBNYGKGYPWSR-AOIWGVFYSA-N 455.649 4.184 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 138932472 YJYSJCCNKNLMSQ-SFHVURJKSA-N 486.952 4.222 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O 222725815 HAMHNNZDTFGSIR-UHFFFAOYSA-N 496.614 4.311 0 40 JIAB Cc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)(C)C)c1 222735413 NQWCJTCNRRJPKD-KRWDZBQOSA-N 461.400 4.468 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 223056748 IOHWXNPZRAUGSV-RUZDIDTESA-N 466.603 4.469 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)c1ccc2c(c1)CCC2 223215788 YGRXMOWAVMFHBF-CJFMBICVSA-N 454.636 4.027 0 40 JIAB O=C(NCCOc1ccc(F)cc1)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 223421914 CSGCNQGAXZLXPI-VWLOTQADSA-N 450.535 4.409 0 40 JIAB COc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 223520122 VNJKYCSHKCANGS-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc(OC)c(C)c1 224311580 GWQNMMXZMUTQAC-IRLDBZIGSA-N 479.042 4.466 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=S)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 225223377 KEZVBRAGJCVICF-UHFFFAOYSA-N 482.469 4.337 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)o2)cc1Cl 225232463 GHBIREDKJAEKPZ-RTWAWAEBSA-N 456.955 4.398 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1 225467956 DHPSLGFGIPPPSZ-LEYFIJQKSA-N 482.627 4.498 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccc(C)cc2)c1 225722615 YESBZFMJAVKZQZ-GOSISDBHSA-N 486.565 4.224 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1C 225941612 NNKOCWANOGPFOL-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCCN2C(=O)c2cccc(Cn3ccnc3)c2)n1 257234935 GVQXKCJDESIANW-QHCPKHFHSA-N 456.525 4.477 0 40 JIAB CCN1CCC[C@H]1CNC(=O)C1(Cc2cccc(-c3cc(F)ccc3OC)c2)CCOCC1 257265029 LWZDBUVFMQXUJP-QHCPKHFHSA-N 454.586 4.441 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H](c3cncc(Oc4ccccc4)n3)C2)cccc1N1CCOCC1 257281325 OOQARHRMZQNROB-OAQYLSRUSA-N 458.562 4.434 0 40 JIAB CCc1nccn1CC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257291423 QGWXALXGZSYISU-UHFFFAOYSA-N 487.044 4.189 0 40 JIAB CNc1cc([C@@]2(C)CCCN(C(=O)c3ccc(OCc4ccccn4)c(OC)c3)C2)nc(C)n1 257291503 QHFTVZBUQZUICK-SANMLTNESA-N 461.566 4.003 0 40 JIAB O=C1CCCN1CCOc1ccccc1C(=O)N1[C@H]2CC[C@H]1CC(Cc1cccc3[nH]ncc13)C2 257303978 SJOMYXSOUYQPLD-VXKWHMMOSA-N 472.589 4.190 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 408546867 GZLMQFSJABGETL-UHFFFAOYSA-N 455.967 4.103 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408594238 PHMPVLRQUFEXOB-UHFFFAOYSA-N 488.993 4.196 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCc1ccc(Cl)cc1Cl 408612115 YMIDVJYTSGODKS-UHFFFAOYSA-N 471.406 4.253 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 408615644 BSEDUWZEMXGOCF-HXUWFJFHSA-N 452.576 4.028 0 40 JIAB CCOc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC 408635629 GDNMQUMESHXRLH-UHFFFAOYSA-N 460.596 4.364 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1 408645343 LDGMGJWYHNLVHT-HNNXBMFYSA-N 493.343 4.095 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(CC)cccc3CC)CC2=O)cc1 408672432 ZBRUSYZPZGWOAJ-QFIPXVFZSA-N 494.588 4.303 0 40 JIAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1)N1CCCCC1 409196969 YMJFKSHEJXMQPQ-UHFFFAOYSA-N 485.831 4.306 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 409347841 NBLMHEIKFBHSPH-CXAGYDPISA-N 484.453 4.322 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)cc2)cc1C 409351364 VWXWLTNQBOCKMW-IWIPYMOSSA-N 455.514 4.414 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br 409358732 LLSGRNQAINQPIJ-LICLKQGHSA-N 477.336 4.141 0 40 JIAB CCc1nccn1CCOc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OC 585273264 YULKWRNZFCYUJI-UHFFFAOYSA-N 479.621 4.247 0 40 JIAB COCC(=O)N1CCCN(C)CCN(C(=O)c2[nH]c3c(Cl)cccc3c2C)Cc2ccccc21 643554250 DULLZJDGKWBOBX-UHFFFAOYSA-N 483.012 4.087 0 40 JIAB Cc1ccc(F)cc1NC(=O)CN1CCOc2ccccc2C(=O)NCCCc2ccccc2C1 643562293 OGJKCHZVYCWSHM-UHFFFAOYSA-N 475.564 4.330 0 40 JIAB CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)CN(C(C)C)CCCCCCCN2C(C)=O 643578796 SBLCZKXCPXUKBV-RUZDIDTESA-N 456.675 4.428 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccccc2)cn1 2037845382 BFSPNBJYKKPTTD-QHCPKHFHSA-N 456.546 4.103 0 40 JIAB CC(=O)[C@H]1C(=O)N(CCOc2ccc(C3CCCCC3)cc2)C(=O)N(C2CCCCC2)C1=O 2382214994 VKUMJSGEIFRKPS-QHCPKHFHSA-N 454.567 4.442 0 40 JIAB CCOC(=O)C1CCN(C(=O)CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)CC1 785581 JIOVUFGAUBXWMS-UHFFFAOYSA-N 486.634 4.115 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12 2157983 DNVOAQWTBSZZLD-GCJKJVERSA-N 465.546 4.383 0 40 JIAB biogenic COc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(F)ccc32)c(OC)c1 2689849 VRGDRFXNHRHKFX-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB O=C(Nc1nnc(SCc2ccccc2)s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 3417560 RUJVSGGBXDYKAC-KRWDZBQOSA-N 495.051 4.276 0 40 JIAB O=c1ccn2c(n1)O[C@@H]1C[C@H]2O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1 5662690 MUDQONRXMZQBNP-RMTZWNOUSA-N 452.510 4.301 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NCc1ccccc1 6193330 WAARRSNRYUDCMO-UHFFFAOYSA-N 450.652 4.363 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(CC)cc3)n2CC)c1 6843893 JXNTULVFQGTWBB-UHFFFAOYSA-N 468.579 4.347 0 40 JIAB COc1ccc(-c2cc(N[C@@H](C)C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)ccc2OC)cc1 8720638 IUEHUSSSBYVSIB-KRWDZBQOSA-N 483.590 4.060 0 40 JIAB COc1ccc(CNC(=O)COc2cc3c(c4oc(=O)c5c(c24)CCC5)CCC(C)(C)O3)cc1 8791566 HXGPZXBBJLKQOJ-UHFFFAOYSA-N 463.530 4.089 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)sc2c1CCC2 8871569 NBFWFWITMCKZFX-UHFFFAOYSA-N 473.576 4.127 0 40 JIAB C[C@H](Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1)C(=O)NC(c1ccccc1)c1ccccc1 8896027 VYDXHNSDLNZXKQ-KRWDZBQOSA-N 495.626 4.465 0 40 JIAB Cc1ccc2oc(C(=O)N3CCN(S(=O)(=O)c4ccc(C5CCCCC5)cc4)CC3)cc(=O)c2c1 9050523 YBJWEGIKOICTPO-UHFFFAOYSA-N 494.613 4.296 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)c3ccc(COc4ccccc4)o3)nc(N)c2c1C 9112002 HWLNOQITEWDBSW-UHFFFAOYSA-N 467.503 4.288 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(C)C)N(C(=O)CSc3nc4cc(C)ccc4[nH]3)[C@@H]2C)cc1 9191565 XSXQUSQWWHTEHA-XMSQKQJNSA-N 486.663 4.176 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)cc1 9210968 ZJNABCGHJWTKST-UHFFFAOYSA-N 470.360 4.102 0 40 JIAB Cc1ccc(NC(=O)Cc2nnc(SCC(=O)Nc3nnc(C4CCCCC4)s3)n2C)c(C)c1 9303461 UGQXJMXVAFLTNW-UHFFFAOYSA-N 499.666 4.243 0 40 JIAB Cc1cccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)c1 9308512 ADQRQCPTIOMOAK-UHFFFAOYSA-N 470.360 4.102 0 40 JIAB CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OC(C)(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)(C)C)cc1 9359382 GDMXHLPZGJWNNT-RRHHDSEZSA-N 475.626 4.256 0 40 JIAB O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccco2)oc1NCCCn1ccnc1 9480691 LVXXDDCUAXRJAK-UHFFFAOYSA-N 477.340 4.229 0 40 JIAB O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1cccc(-c2nnc3n2CCCCC3)c1 9546682 CXWWGLJDJXIXCL-UHFFFAOYSA-N 451.914 4.262 0 40 JIAB Cc1ccc(CS(=O)(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccccc23)cc1 9829885 XYDWOWXOYYRMDX-UHFFFAOYSA-N 476.554 4.334 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCC(NS(=O)(=O)c2cccs2)CC1 9853675 VAAIWOXLRWUNER-UHFFFAOYSA-N 454.617 4.240 0 40 JIAB Cc1cccc(C)c1-n1nnnc1S[C@H]1CCCCN(C(=O)c2ccc(Cl)cc2)C1=O 9866625 UQDHYVCAWHNIJA-SFHVURJKSA-N 455.971 4.246 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)N[C@@H]3CCCC[C@H]3C)n2-c2ccccc2)c1 10076410 UPDDYKFIFFJZRD-DENIHFKCSA-N 477.634 4.293 0 40 JIAB CCCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1 10082972 BTNINARKGODEEZ-OAQYLSRUSA-N 499.658 4.066 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 10303016 MMNPDFBJNYYTRI-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB C#CCOc1ccccc1[C@@H]1NC(=S)N(c2ccc(OC)cc2)C(C)=C1C(=O)Nc1cc(C)on1 10358956 NNKUDYJBLRPYBR-DEOSSOPVSA-N 488.569 4.352 0 40 JIAB C[C@@H](OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)c1ccc(F)c(F)c1 11403260 XQIOCLOCDDKBIW-CQSZACIVSA-N 495.525 4.045 0 40 JIAB Cc1cc(NC(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)n(-c2ccc(F)cc2)n1 11517530 BKMBZADOBXVYNQ-UHFFFAOYSA-N 487.487 4.112 0 40 JIAB CCCc1cc(O)nc(-n2nc(-c3ccco3)cc2NC(=O)COc2cccc3c2OC(C)(C)C3)n1 12007599 MJQCBLWMLCYGIR-UHFFFAOYSA-N 489.532 4.311 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(N3CCCCC3)n2Cc2ccco2)c1C 12216161 DKEZRAWFSBWSOI-KRWDZBQOSA-N 455.584 4.421 0 40 JIAB CCOC(=O)C1CCN(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)CC1 12794591 VKRDLNDTAZFIBS-UHFFFAOYSA-N 469.921 4.294 0 40 JIAB CC(C)(C)c1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 12798699 ITVRENANYDMSCO-ZKKXHLJNSA-N 456.395 4.499 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2)cc1 12803230 MGGVQENDGYBSJS-HSZRJFAPSA-N 463.603 4.109 0 40 JIAB COc1ccc(/C=C/C(=O)N(CC(F)(F)F)[C@H](C)C2CC2)cc1S(=O)(=O)N1CCCCC1 12854110 SUVVVZUIMMBQOZ-AYAUWGRQSA-N 474.545 4.072 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 13023505 AOSWSMXWIHVORN-XMMPIXPASA-N 474.540 4.045 0 40 JIAB CCN(C(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)NCc1ccco1)c1ccccc1 13039895 IEKYHFSDIGEEME-GOSISDBHSA-N 466.559 4.287 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2C(F)(F)F)cc1 13068262 GRQRGXWRHFJWKY-UHFFFAOYSA-N 498.486 4.234 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13101679 GEORGVIROZCNTF-UHFFFAOYSA-N 462.934 4.010 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCC[C@@H]2CCCC[C@@H]21 13102402 ZMTPGNNQDWKBPP-LPHOPBHVSA-N 458.546 4.287 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1 13112344 KEMBYDUSOGWEJM-SFHVURJKSA-N 457.527 4.255 0 40 JIAB CC(C)OC(=O)c1c(NC(=O)CN(C)CC(=O)Nc2ccc(F)cc2)sc2c1CC[C@H](C)C2 13148507 NIKKNPXHOPTEDV-HNNXBMFYSA-N 475.586 4.086 0 40 JIAB CCOc1ccc(OCC)c(-c2csc(NC(=O)c3nn(C)c(=O)c4ccccc34)n2)c1 13149818 SFYFHIDLLVQLCS-UHFFFAOYSA-N 450.520 4.107 0 40 JIAB O=C(N/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1 13579451 NMJBATLFKPJQOL-ITYLOYPMSA-N 468.532 4.427 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 13632278 QEWSYFUHSWWGQD-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB Cc1nn(CC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 14183611 CVLNCTVTMXAEBA-UHFFFAOYSA-N 463.559 4.464 0 40 JIAB CCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@H]3C)cc2)c2ccccc2c1=O 15618295 LTLQHLIUFKINNF-HDICACEKSA-N 482.606 4.010 0 40 JIAB O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 17477995 WRJPEJPWJSHLIL-UHFFFAOYSA-N 466.419 4.306 0 40 JIAB C[C@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 17749638 DKXKWRSTZWINNL-HNNXBMFYSA-N 474.583 4.120 0 40 JIAB CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCc1ccc(OC)c(OC)c1)C3 19890951 JDGAZADCONJGAC-UHFFFAOYSA-N 495.572 4.317 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc12 19940881 QGTUGBBTSWVAAW-SANMLTNESA-N 483.620 4.158 0 40 JIAB O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)NCc1ccc(F)cc1 20046285 YSSVLIYZYUUALC-UHFFFAOYSA-N 466.456 4.356 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1sc(NC(=O)c2ccccc2OC)c(C(=O)OC)c1C 20295081 SLRUXJYMWFJTDH-UHFFFAOYSA-N 482.514 4.143 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 20453985 IOQOEALJDNGZCE-KRWDZBQOSA-N 456.539 4.292 0 40 JIAB CCCCOc1cccc(C(=O)Nc2cc(C(=O)OCC)ccc2N2CCN(CC)CC2)c1 20594828 OAPFGJFQNRFLRN-UHFFFAOYSA-N 453.583 4.436 0 40 JIAB O=C(CN(Cc1ccco1)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1)Nc1ccccc1 21711795 LFZGSZBCLIKKAD-UHFFFAOYSA-N 451.910 4.341 0 40 JIAB CCOc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc(Br)c1OC 21970150 QCGREJPLLRYIMM-UHFFFAOYSA-N 466.372 4.098 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N[C@H](C)c3ccc4c(c3)OCO4)o2)cc1 22025527 SJFAWGPSTFGEQO-OAHLLOKOSA-N 454.552 4.281 0 40 JIAB O=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 22235410 UFQGKUBERKBHMV-UHFFFAOYSA-N 463.581 4.495 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(C)cc1 22524259 WFQFEGSNADDLLE-QPPBQGQZSA-N 450.560 4.219 0 40 JIAB COCCNC(=O)CSc1ccccc1C(=O)NCc1ccc(OCc2cccc(F)c2)cc1 23101137 KSODSCPVFHSTIH-UHFFFAOYSA-N 482.577 4.189 0 40 JIAB CCc1oc2ccccc2c1CN(C)Cn1c(C[C@H]2CCS(=O)(=O)C2)nc2ccccc21 23982519 XMWWUGVDWDIRBN-GOSISDBHSA-N 451.592 4.412 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCOCC2)cc1)c1cc(-c2ccc(F)cc2)nc2ccccc12 24745867 PHNRRQXVMLDYGV-UHFFFAOYSA-N 469.516 4.443 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@@H](O)COCc1ccc3c(c1)OCO3)CC2 25661241 UMLPUBLNBXHPFF-NIYFSFCBSA-N 483.586 4.019 0 40 JIAB Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(NC(=O)[C@H]2CCCO2)cc1 30529177 LRIDNTDGQXWNTR-HXUWFJFHSA-N 452.536 4.349 0 40 JIAB Cc1nc2c(C(=O)NC3CCCCCC3)nc(-c3ccccc3)cc2n1[C@H]1CCS(=O)(=O)C1 32616503 GRPULXZQXSZLCH-FQEVSTJZSA-N 466.607 4.219 0 40 JIAB COc1ccc(C2=NN(C(=O)CNc3ccc(OC)c(NC(C)=O)c3)[C@H](c3ccco3)C2)cc1 32753055 YNNYMBNRQXDFDR-QFIPXVFZSA-N 462.506 4.045 0 40 JIAB Cc1ccc2ncc(C(=O)N3CCCC3)c(S(=O)(=O)c3ccc(Br)cc3)c2c1 33249386 ZLQORNWIEPZJPH-UHFFFAOYSA-N 459.365 4.375 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 33675301 IJWHVOXTWHBSHZ-UHFFFAOYSA-N 466.559 4.244 0 40 JIAB O=S(=O)(c1ccc(F)c(Cl)c1)N1CCN(CCCc2nc(-c3ccc(Cl)cc3)no2)CC1 35278870 ZBINPDZIHWALNY-UHFFFAOYSA-N 499.395 4.122 0 40 JIAB CCN1CCC[C@H]1CNC(=S)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1C 40051264 FBVWDCMDDXQTLX-SFHVURJKSA-N 467.060 4.220 0 40 JIAB CCn1c(=O)c2ccccc2n(CC(=O)N(Cc2cccnc2)c2ccc(Cl)cc2Cl)c1=O 40122709 JNINGTCUDVWXMD-UHFFFAOYSA-N 483.355 4.118 0 40 JIAB NC(=O)CN1CCCN(c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCC4)CC1 40155534 GETLJXNQRKQFED-UHFFFAOYSA-N 488.082 4.123 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1OC 44847845 KTTPIQUNJXYVKV-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1Cl 44848961 LLHJPNZASUFXPR-UHFFFAOYSA-N 464.971 4.252 0 40 JIAB Cc1cc(-n2nnc(C(=O)NCc3cccc(Br)c3)c2C)ccc1Br 51317903 VSBIVECFWVMZIN-UHFFFAOYSA-N 464.161 4.339 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)c1 57416958 XSQUCQQBTVITCD-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(OC)c3)n(Cc3ccc(C)cc3)c(=O)c21 64817119 IHJWLKIRDOVLGH-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccc(Cl)cn2)CC1)Nc1ccccc1C(=O)c1ccccc1 69981873 WERUJFSBOUEGEB-UHFFFAOYSA-N 476.964 4.255 0 40 JIAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(OC[C@@H]4CCCO4)cc3)C2=O)cc1 97986174 VXNWKHFKXIODBN-QCBCRBAMSA-N 498.626 4.433 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)sc2cccc(OC)c21 100820321 KNIZUTVRUQYVJU-CGZGMLGNSA-N 487.647 4.139 0 40 JIAB CSCC[C@H](C(=O)NCc1ccc(OCc2ccccc2)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 102396818 NEBFGUAAQKZUPO-KMDXXIMOSA-N 480.630 4.179 0 40 JIAB CCOc1ccccc1C(=O)[C@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 102774607 NXEUHYNOOZVOSO-MYUSXISISA-N 493.563 4.100 0 40 JIAB COc1cccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@@H]3C2=O)c1 103130168 AVWAARJGOXGXKN-NDBXHCKUSA-N 452.510 4.079 0 40 JIAB Cc1cccc(N2CCN3c4cc(Cl)ccc4CC4(C(=O)OC(C)(C)OC4=O)[C@H]3C2)c1C 103135450 PZBSRCJXVGIVDO-OAQYLSRUSA-N 454.954 4.031 0 40 JIAB C[C@H]1CCCCN1c1nc(=O)c2c([nH]1)NC(=O)C[C@H]2C(=O)Nc1ccc(Oc2ccccc2)cc1 139089956 QPGRGYJGQALLCH-OXJNMPFZSA-N 473.533 4.006 0 40 JIAB COc1cc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)ccc1O 215225260 HGXOKCRAGDVTIM-CXUHLZMHSA-N 467.284 4.242 0 40 JIAB Cc1ccc2c(c1)O[C@@H](C(=O)NCc1cccc3ccccc13)CN2S(=O)(=O)c1ccccc1 222874448 LCESJVXWBGCZLX-AREMUKBSSA-N 472.566 4.421 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2)[C@@H](C)C(=O)NCc2ccccc2Cl)cc1 223000495 VPOUXQVPGPWKSJ-IBGZPJMESA-N 466.965 4.461 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCCCCC3)cc2)S(C)(=O)=O)c1 223055318 QFQJXHIIBGRUTL-UHFFFAOYSA-N 471.667 4.266 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(C)c1 223195939 LZMKFKDDQFHDCP-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)c2ccccc2O1 223586204 WJHNMLMKITUFSJ-OAQYLSRUSA-N 472.607 4.292 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 223691927 VXZDDUYWGWGKFA-UHFFFAOYSA-N 458.967 4.257 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 224011436 GJXFJLGWMNHTNS-OAHLLOKOSA-N 452.979 4.274 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccc(OC)c(OC)c2)[C@H](C)C(=O)NC2CCCC2)cc1 224070320 LDXUAWVLRMNBQP-LJQANCHMSA-N 468.594 4.121 0 40 JIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224349424 JMYLSDATZFECQV-SNVBAGLBSA-N 487.390 4.145 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1 224734528 VQWQRDYEHATGDI-OAHLLOKOSA-N 467.791 4.423 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1 224744962 BKVQNTBNRSQMQD-DEOSSOPVSA-N 454.617 4.243 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1CN(C)S(=O)(=O)c1ccccc1 224775782 UYQPJBCBCIKSDP-KRWDZBQOSA-N 456.539 4.146 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)c(Cl)c1 224948258 KOFHNFKLDLWVKP-UHFFFAOYSA-N 456.395 4.388 0 40 JIAB O=C(c1ccccc1)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 225491803 XEOUDMWSPZRAMS-UHFFFAOYSA-N 466.534 4.096 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc1 226086641 OLURGFDPRZPMPP-HNNXBMFYSA-N 469.401 4.160 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccc(F)c2)CCO1)N1CCCCC1 257290076 QBMIUYNCNLRNHU-VWLOTQADSA-N 474.960 4.172 0 40 JIAB CC[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(C)c1 260801586 GQPHHQRGEIBPFB-RXVVDRJESA-N 465.015 4.325 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)cc3C)CC2)cc1Cl 408584380 OXUCBKOXYBMAOC-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2OC)C1 408589364 HFCUSPUSYSIFOM-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(C)c1 408601897 CFDLHASJOMWSCF-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)cc1OC 408639514 YCLGZHLTYUXXJT-UHFFFAOYSA-N 464.341 4.171 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4)c3)C(=O)[C@H]2C1 408655479 CZHNFQZXPSTVED-XMCHAPAWSA-N 454.910 4.061 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cc(Cl)ccc4Cl)cc3)C(=O)[C@@H]12 408662918 OENTZSMMGISWRM-PJUBBZNESA-N 487.339 4.491 0 40 JIAB O=C(CCC(=O)OCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1ccc(Br)cc1 408665708 WELRSHQFLQRXNY-UHFFFAOYSA-N 473.245 4.369 0 40 JIAB C[C@H](NC(=O)COC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1 408673060 YGFGWVRIXQTLQA-ZDUSSCGKSA-N 456.848 4.498 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccccc2Cl)C1 408700520 HHLGYTPTXYSKKG-LJQANCHMSA-N 465.015 4.189 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1OC 408801921 WTMRSXFBEJGBMI-UHFFFAOYSA-N 477.946 4.062 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O[C@@H](C)CC)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 408823387 FCBJXQPJQVNTRP-NDCRJLTGSA-N 490.625 4.284 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3OC)cc2)c1 409183107 RGWKWAMIFYEPFH-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB COc1ccc([C@@H](O)CN(C(=O)Nc2cc(SC)ncn2)[C@H](C)Cc2ccccc2)cc1 1663559233 JOPIDUBAUFHAOF-UTKZUKDTSA-N 452.580 4.406 0 40 JIAB CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3cccc(Cl)c3)n2)cc1 797080 UWCIEYJOGQFGTF-UHFFFAOYSA-N 460.925 4.447 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)cc2c1 892872 GJHZRTYMRKDVBU-XMMPIXPASA-N 456.550 4.181 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=S)Nc3ccc(C)cc3)c(=O)[nH]c2cc1OC 895569 VRQPQSPQAHOYOH-FQEVSTJZSA-N 467.591 4.232 0 40 JIAB Cc1ccc(NC(=O)c2sc3ncn(CC(=O)OCc4ccccc4)c(=O)c3c2C)c(C)c1 958419 HRIWKLJQKSJCHP-UHFFFAOYSA-N 461.543 4.379 0 40 JIAB COc1ccc(NC(=O)N(Cc2cccs2)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 1442470 YOGYVKJQRUUIOI-OAQYLSRUSA-N 465.531 4.132 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2426718 XTNAPEZHWYXKMD-QVKFZJNVSA-N 485.920 4.196 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)Cc2ccco2)cc1 2645564 DPXLSYFTDYPTRD-UHFFFAOYSA-N 484.452 4.016 0 40 JIAB O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(Cl)cc1 2689871 KJJBHJRVNVTQCP-UHFFFAOYSA-N 474.900 4.296 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(OC)c3)nc3ccsc3c2=O)cc1 2908674 HNLMTUYCBLRAKS-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB Cc1nn(Cc2c(Cl)cccc2Cl)c(Cl)c1/C=C/C(=O)OCC(=O)NCC(F)(F)F 3365698 XUIIZICPZVLKMU-AATRIKPKSA-N 484.689 4.435 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 3411589 BIDCNGHCRGNYHS-UHFFFAOYSA-N 458.967 4.146 0 40 JIAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 4199810 IYXYYOXLKGNVGP-JFRXWTBNSA-N 457.548 4.316 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)N[C@H]1CO[C@@H]2[C@@H](n3cc(-c4ccccc4)nn3)CO[C@H]12 4260971 DGNVPKUQXHTYSO-QEGGNFSNSA-N 483.528 4.266 0 40 JIAB biogenic,in-vitro C[C@@H](Oc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1)C(=O)Nc1ccccc1 6167212 QZOMAGBGRIZGGD-OAHLLOKOSA-N 463.559 4.384 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)cc2c1 6198332 WPAHGFIPDJSEDH-BXKMTCNYSA-N 460.557 4.086 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1cc2ccccc2cc1O 6905406 XGFRNXGULRBILI-UHFFFAOYSA-N 494.573 4.198 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1 8384026 ORHFIKUFKBKPOG-GOSISDBHSA-N 463.461 4.406 0 40 JIAB COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccccc2)cc1 8598992 BXXPVYHNZWTTLL-UHFFFAOYSA-N 491.548 4.076 0 40 JIAB CC1(C)CCc2c(cc(OCC(=O)Nc3ccc(CCO)cc3)c3c4c(c(=O)oc23)CCCC4)O1 8791397 IQNZKCONIWMPTK-UHFFFAOYSA-N 477.557 4.328 0 40 JIAB biogenic COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(F)c3)c2=O)OCCO4)cc1 9225515 WGVQGLONHFNTRH-UHFFFAOYSA-N 489.503 4.171 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)c3cccc(C)c3)C2=O)cc1OC 9253549 LJEAYGPQEVELGY-MUUNZHRXSA-N 487.556 4.013 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(SC)C(c2ccc(Cl)cc2)=N3)cc1OC 9300174 KQHJVSVGVRJEKX-UHFFFAOYSA-N 494.038 4.102 0 40 JIAB COc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3ccccc3OC(F)F)C[C@@H]21 9461461 QRJKHYLCLHZLJI-IBGZPJMESA-N 457.477 4.179 0 40 JIAB Cc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1S(=O)(=O)N(C)C 9714793 GEMOJQWOIUSICG-UHFFFAOYSA-N 451.342 4.315 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C 9793083 DRIIFCKSHKVORB-NRFANRHFSA-N 476.371 4.164 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)N1CCN(c2ccccn2)CC1 9820000 WSJVDHOKYQZBBC-VAWYXSNFSA-N 455.587 4.417 0 40 JIAB O=C(COC(=O)CSCc1ccccc1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 9882461 KHXXOOGEZVUMTG-UHFFFAOYSA-N 478.526 4.083 0 40 JIAB CCc1cccc(C)c1NC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 9953667 MGPHUISSTAMBDX-UHFFFAOYSA-N 463.603 4.321 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)c(OC)c1OC 10127851 POXNPFJHWOEKSA-JQIJEIRASA-N 460.530 4.337 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccccc1)C2 12415430 IOWKHDDCGCMVOQ-UHFFFAOYSA-N 470.982 4.133 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(C)cc1 12437700 VSRNLNUQLYLICJ-PNHLSOANSA-N 497.960 4.450 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)N2CCCCC2)cc1 12548740 RKNPRRAVMSDWLC-AREMUKBSSA-N 499.677 4.217 0 40 JIAB CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(C(C)C)cc2)CC1 12608732 KGSZUNKVSJJHSG-UHFFFAOYSA-N 498.693 4.379 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccnn3Cc3ccccc3Cl)CC2)cc1C 12745712 NYDIPSDAORRYCF-UHFFFAOYSA-N 487.025 4.241 0 40 JIAB CN(c1ccc(OCC(=O)Nc2ccc(Cl)cc2F)cc1)S(=O)(=O)c1cccs1 12785402 SEQYJSYXPRYBKM-UHFFFAOYSA-N 454.932 4.383 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc5c(c4)OCCO5)c(C)c13)CCC(C)(C)O2 12902013 LRCCDRZKORHCFL-UHFFFAOYSA-N 465.502 4.166 0 40 JIAB biogenic COc1cccc(C(=O)NCC(=O)Nc2ncc(Cc3c(Cl)cccc3Cl)s2)c1 12950230 WASJTIBTPLEGKF-UHFFFAOYSA-N 450.347 4.418 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3cn(-c4ccccc4)nc3-c3cccc(C)c3)CC2)nc1 13018988 RCDCLGHFQDGPQC-UHFFFAOYSA-N 495.583 4.382 0 40 JIAB COCCN(C(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccc(OC)cc1OC 13497221 JKFXRJWANRFBTQ-QFIPXVFZSA-N 460.596 4.044 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504771 CXBLQCIAKQWJDN-DEOSSOPVSA-N 464.495 4.050 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 13584843 GNKKGLFEJWZRAB-HXUWFJFHSA-N 452.576 4.028 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1C 13667569 OTGYFGMXBXLQDQ-UHFFFAOYSA-N 452.532 4.253 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc(-c2ccccc2)cc1 14022855 DRDMJTBEWJQVJW-UHFFFAOYSA-N 457.530 4.372 0 40 JIAB Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(OC(F)F)cc2)no1 14084657 NPAUCRZUAGHRPL-UHFFFAOYSA-N 458.446 4.014 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 14112262 QHQWWONOVBISLG-UHFFFAOYSA-N 481.983 4.372 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cc(-c4ccncc4)nc4ccccc34)CC2)c1C 14509625 TXLHJNDYRNRGHZ-UHFFFAOYSA-N 479.584 4.310 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc([C@@H](C)N3C(=O)COc4ccccc43)n2C)cc1 15019086 VNMXXYOPYAOODG-MRXNPFEDSA-N 465.579 4.156 0 40 JIAB Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 16000184 ANFRBLULAUNXFI-QYUDBREXSA-N 489.881 4.098 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)c(OC)c1 16944742 NTYPEUMQIHKGLA-UHFFFAOYSA-N 482.533 4.410 0 40 JIAB C[C@@H](Sc1ccc2c(c1)OCCCO2)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 16951129 PJXQIBDPHKZGFT-GFCCVEGCSA-N 452.454 4.333 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)cc1 17961408 KSFWKOGBZFSPAI-QGZVFWFLSA-N 479.440 4.434 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1C)O[C@@H](C)C2 18238226 DJXIHKKZRMASOF-KRWDZBQOSA-N 458.580 4.144 0 40 JIAB O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCc2[nH]c3ccccc3c2C1 19372284 FPKFXOZEOQPFGI-UHFFFAOYSA-N 464.613 4.460 0 40 JIAB C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1 19931074 JIHDWRBBHOTLJF-VGOFRKELSA-N 487.419 4.216 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)Nc1ccc(F)c(F)c1F 20023997 HJDTZBLVRAIMOT-UHFFFAOYSA-N 462.493 4.196 0 40 JIAB CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)CN(CCc1ccc(OC)cc1)CO3 20591236 AKHPRXFEHDHGAL-UHFFFAOYSA-N 451.519 4.000 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(CCc2ccccn2)CC1 20677523 YMYKUFNOSHGIES-HHHXNRCGSA-N 470.573 4.128 0 40 JIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22256240 HIHUPDGFBKDRLO-FQEVSTJZSA-N 464.566 4.327 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(OC)cc1 22367932 QANSUJRXPTWIAK-RUZDIDTESA-N 482.602 4.308 0 40 JIAB CC(C)(C)c1cc(NC(=O)COc2ccccc2-c2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 22406919 WKMOVOVFPXOZEL-LJQANCHMSA-N 467.591 4.225 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1 22410936 GLVGJRWILHPUSU-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1 22415798 CAXZKCKYQCCANO-INIZCTEOSA-N 466.987 4.177 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 22431054 GLYTXZIGCUOUDK-SFHVURJKSA-N 456.539 4.215 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1 22699170 BMHWJMPOEYSQCJ-RDGATRHJSA-N 493.629 4.020 0 40 JIAB O=C(c1ccc(Br)s1)N(CCN1CCOCC1)c1nc2ccccc2s1 22998155 NEXBCLQIQCBRKT-UHFFFAOYSA-N 452.399 4.099 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(OCc2ccccc2)c(OC)c1 25978764 AJCNBYKXMFZHHR-HSZRJFAPSA-N 458.514 4.270 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)N3CCC[C@H]3c3cc(OC)ccc3OC)o2)cc1 27716796 ZYDLVSJMULIZEJ-FQEVSTJZSA-N 469.563 4.142 0 40 JIAB Cc1c(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cnn1-c1ccc(C(F)(F)F)cn1 30619344 NDLBFHHWKFNIKY-SFHVURJKSA-N 458.440 4.343 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)N1CCCC[C@@H]1C 32882837 UFQYXGHUULDULN-AZUAARDMSA-N 496.633 4.154 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 33937171 WAUHLDQCJWPFGO-RSXGOPAZSA-N 486.620 4.198 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCN(Cc3nc(-c4ccsc4)no3)CC2)cc(Cl)c1OC 40057812 AKHABSRHPGKCEP-SNAWJCMRSA-N 488.997 4.216 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)COc2cc(C)ccc2C(C)C)c1 40717874 OLUFJIDXFQQNQE-UHFFFAOYSA-N 467.610 4.455 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccccc1 44880715 LCPMLSKZQUGPJG-QHCPKHFHSA-N 460.958 4.459 0 40 JIAB CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)CC2)c(F)c1 57289929 HWNCFFXXMGFQSR-UHFFFAOYSA-N 474.536 4.041 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478357 CVRPTQPBGHQGQC-QHCPKHFHSA-N 451.954 4.300 0 40 JIAB CCC[C@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)C(=O)Nc1cccc(N2CCCC2)c1 58331700 AYEYSPPZWIAHML-IBGZPJMESA-N 464.488 4.160 0 40 JIAB O=c1/c(=C/c2ccccc2O)sc2n1[C@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 59678027 OTYWRJMYOUKENK-LWUPDDLQSA-N 454.526 4.163 0 40 JIAB FC(F)(F)c1cc(I)c(I)c(Br)n1 95611734 RQVIQBQCJQKZAM-UHFFFAOYSA-N 477.787 4.072 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCCc3ccccc3)CC2=O)cc1 103716313 PJCMCNGDVJOTRO-QFIPXVFZSA-N 485.584 4.438 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)cc1 222834935 BILIWSHUPHRADB-OAQYLSRUSA-N 477.399 4.169 0 40 JIAB CC(C)C(=O)N(Cc1ccc(F)cc1)[C@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223203889 NQEGEFHVLDWMGY-XMMPIXPASA-N 476.548 4.467 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O 223278014 IRAWRMIJRWQEKJ-LBPRGKRZSA-N 463.050 4.041 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccco1 223367589 PMCKVOPKZJBMNH-PKTZIBPZSA-N 458.543 4.425 0 40 JIAB Cc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223722740 IEFDNZWZNGKMKF-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccc(Cl)cc3)no2)cc1NC(=O)C(C)C 223909712 ABPRRLOFNRWUKD-UHFFFAOYSA-N 480.999 4.185 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 223960700 MICFOIFVKCOSOV-RPWUZVMVSA-N 454.559 4.403 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 224029445 IJSQUWANDUDCPN-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1C 224197407 AWLGTENMWFCPPK-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB CC[C@H](Oc1ccc2ccccc2c1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224400029 XPTFXPURLBOTJB-SANMLTNESA-N 496.629 4.367 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1CN(C)S(=O)(=O)c1ccccc1 224812879 OIZBAQNPXDNILL-UHFFFAOYSA-N 460.502 4.437 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 225232302 LUORGADHLOURFT-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2Cc2cccnc2)cc1NC(C)=O 225315394 VSJMUMUCPCDSOH-FTJBHMTQSA-N 498.612 4.471 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccc3ccccc23)cc1 226009882 IVNTYPHSDSYFBM-UHFFFAOYSA-N 488.609 4.398 0 40 JIAB CCCC[C@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O 247650092 MKZOHXSEIUIXOP-SEYAUNIISA-N 482.687 4.044 0 40 JIAB biogenic Cc1nc2cc(NC(=O)CN3CCC[C@@]4(CC3)CN(c3ccc(Cl)cc3)C(=O)O4)ccc2n1C 257344046 ZVNRKAXECYRRDL-RUZDIDTESA-N 481.984 4.355 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1C(C)C 260943142 UIYUWUDOSWAYDS-MOPGFXCFSA-N 476.639 4.476 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccncc2)cc1NC(=O)c1ccc(Cl)cc1Cl 408562417 ZUEFSHMBDFAWIP-UHFFFAOYSA-N 466.346 4.128 0 40 JIAB CCCNC(=O)C(=O)Nn1c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc2cc(Cl)ccc21 408605352 JUBHJZSNIWFGSE-UHFFFAOYSA-N 467.740 4.450 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)c(OC)c1 408625031 HSJMZSOPUZVEGM-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408665127 UKDDKPBZSHYCOC-UHFFFAOYSA-N 470.831 4.462 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCCSCc3ccco3)c2)CC1 408703257 QHESZTAQZJXRQZ-UHFFFAOYSA-N 457.017 4.017 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCC(C)CC1 408705504 HFOLGXYJZAHCGG-UHFFFAOYSA-N 481.412 4.439 0 40 JIAB COc1ccccc1/C=C1/SC(=O)N(CNc2ccc(I)cc2)C1=O 408724343 BTBYIJPLEPKGDV-MHWRWJLKSA-N 466.300 4.406 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OC(C)C)c2=O)=N1 409036573 RTJUKYMHTMQFEW-YJADQXIJSA-N 497.016 4.239 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)c1 409108907 ZILBUDYINCLXKB-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)OC 409167489 MQXBFCCBZARNON-CXUHLZMHSA-N 465.289 4.041 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)Nc2nccs2)n1C 409355264 JTPDIGHACLJPOJ-OAHLLOKOSA-N 499.449 4.436 0 40 JIAB CCOCCCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 409388123 KGFMJXDBZUPGTF-UHFFFAOYSA-N 473.422 4.036 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)C1 522254655 XKKJNIPMTFTAOC-MOPGFXCFSA-N 473.602 4.431 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)N1CCc2[nH]c3ccccc3c2C1 524729119 DNVHEASEMXDAAX-MHZLTWQESA-N 476.536 4.258 0 40 JIAB biogenic CC(=O)NCCCOc1ccc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)cc1 585278777 ACXPIJOBGHWOGA-UHFFFAOYSA-N 475.029 4.268 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cc4ccc(F)cc4[nH]3)CCO2)C1=O 643557327 RWOYCUVCCOUWSH-MUUNZHRXSA-N 493.579 4.172 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)c2ccccc2O1 666066825 MOFRFWKGSGDYNE-XMMPIXPASA-N 457.505 4.447 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1C)S(=O)(=O)c1ccccc1 832073 ZLLCLMOIRSEVHR-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3ccc(C)cc3)c(=O)[nH]c2c1 917060 GVSGJOZCSMLJDA-UHFFFAOYSA-N 454.573 4.298 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=S)NC3CCCCC3)c(=O)[nH]c2cc1OC 1224983 XDYXEBPMOOFFPL-UHFFFAOYSA-N 466.607 4.150 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc3n(CC(=O)N4CCCC4)c4ccccc4n23)cc1 1325760 RHRXMWKPXJQPON-UHFFFAOYSA-N 476.606 4.161 0 40 JIAB O=C(CN(Cc1ccc2c(c1)OCO2)C(=O)CSc1nc2ccccc2o1)NC1CCCCC1 1365571 CHLRUDOYCKHJST-UHFFFAOYSA-N 481.574 4.126 0 40 JIAB CC[C@@H](C)N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Br)cc2)C1=O 2100355 CDXWRRZCXWBXLB-IJIZOXLDSA-N 466.379 4.414 0 40 JIAB biogenic O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)Nc1ccc(C(F)(F)F)cc1 2633763 AWHGGRQAZZTDTA-UHFFFAOYSA-N 453.420 4.140 0 40 JIAB CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2644112 VERRCJOKIOVMBJ-UHFFFAOYSA-N 458.543 4.414 0 40 JIAB COc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1S(=O)(=O)N(C)Cc1ccccc1 2664271 PTLCYBGIWMKTAV-QHCPKHFHSA-N 464.587 4.323 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2Cc1ccc(F)cc1 2693504 VEFVUOOXSNSLNV-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720785 AJZIWMWGTDUMSF-UHFFFAOYSA-N 470.554 4.284 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C2)S(=O)(=O)c1ccc(Cl)cc1 2843343 HKXRSAUEOHWSDJ-SQGPQFPESA-N 462.999 4.239 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cccc(OC)c4OC)c(=O)n3n2)cc1 3650973 DUZHZQJPWPYNRP-PGMHBOJBSA-N 465.575 4.342 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccccc2Br)o1)c1ccccc1 6546456 GVADFOXPOJHECL-UHFFFAOYSA-N 476.352 4.188 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@H](c2cccnc2)n2nc(SCc3ccccc3)nc2N1 8661123 BEICAFDIQNGGON-NRFANRHFSA-N 455.547 4.288 0 40 JIAB Cc1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)no1 8777063 JPIAQQUNMUDZST-UHFFFAOYSA-N 481.603 4.308 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)sc2c1CCCC2 8845584 VXCDLYMCQWAJBS-UHFFFAOYSA-N 468.579 4.050 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2 8876389 MJRBIAOAQAVSNI-NRFANRHFSA-N 488.540 4.115 0 40 JIAB biogenic COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 8968240 WWAWEKYPZIGLGE-FQEVSTJZSA-N 483.608 4.006 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1)c1ccc(F)cc1F 9126124 VPPNVDOHZSXBOC-UHFFFAOYSA-N 492.475 4.169 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2n[nH]c3ccccc23)ccc1N1CCCC1 9130016 ALNLSCAXWIRQBY-UHFFFAOYSA-N 491.573 4.225 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 9374546 KKXLQJYRPTZCGW-BJESRGMDSA-N 473.891 4.241 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(F)c3)C2)cc1 9380849 HRXSBIMBZBHHIC-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB COc1ccc(NC(=O)c2cc3c(=O)n4cc(C)ccc4nc3n2Cc2ccccc2)cc1OC 9488570 ZQMFZFXLNCLIHL-UHFFFAOYSA-N 468.513 4.275 0 40 JIAB COc1cccc(N2CCN(C(=O)[C@H](CCSC)NC(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 9512554 CMESUEQIMUPPBQ-DEOSSOPVSA-N 483.678 4.193 0 40 JIAB COc1cc(-c2nnc3sc(-c4ccc(F)c(Br)c4)nn23)cc(OC)c1OC 9575263 XNQPUMXIORAEGS-UHFFFAOYSA-N 465.304 4.447 0 40 JIAB Nc1nc(CSc2nnc(-c3ccccc3F)n2C2CC2)nc(Nc2ccc(F)cc2)n1 9576891 MKXYRZZDSMVXFD-UHFFFAOYSA-N 452.494 4.361 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCCC3)nnc2-c2cccc(OC)c2)cc1 9635164 DHQUIIAOKHUMJS-UHFFFAOYSA-N 495.605 4.202 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)CC2)cc1C 9683366 FSBCNCVPPAFPAG-UHFFFAOYSA-N 470.591 4.384 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9867748 MXVBUAWALPTFMP-UHFFFAOYSA-N 482.587 4.227 0 40 JIAB Cc1oc(-c2cccs2)nc1COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C 10721139 JXAZPTGMYZTBCM-XMMPIXPASA-N 465.531 4.142 0 40 JIAB CCCn1c(SCC(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)nc2ccc(C(F)(F)F)cc21 11021805 SWPQHASGACHRIJ-MRXNPFEDSA-N 491.601 4.229 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccc(Br)cc2C)ccc1Cl 11184046 FMIHJORTTHIPNK-UHFFFAOYSA-N 488.835 4.492 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2ccc(Br)cc2F)cc1 11612780 QSPFADRHFDYNBR-OAHLLOKOSA-N 485.375 4.169 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1cccnc1 12546069 NJLGWCJWICHPCV-UHFFFAOYSA-N 494.598 4.312 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CCC[C@@H]3c3cccs3)C2=O)cc1 12679622 RTKAQIQVZWCZMY-JOCHJYFZSA-N 477.586 4.355 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1 12750866 LMMODWPRNLICFA-UHFFFAOYSA-N 457.530 4.256 0 40 JIAB COCCn1c(SCC(=O)N[C@H](c2ccc3c(c2)OCCO3)C(C)C)nnc1-c1cccc(C)c1 13013609 NNKHFWALWJUDNX-DEOSSOPVSA-N 496.633 4.277 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2ccncc2)c(C)c1 13031207 MTXYLWPCIKFGOP-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB CCCNC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CC[C@@H](C)C3 13130655 CGKDQMXSFOFTSM-MRXNPFEDSA-N 498.674 4.153 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2nccs2)c2ccccc2F)cc1 13151146 HFYBMUUDCPQRCS-HSZRJFAPSA-N 498.580 4.309 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1 13494252 PWVURPWYDLGKNF-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB CC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495461 PIMGMCYLNCYMHH-UPVQGACJSA-N 464.614 4.461 0 40 JIAB Cc1ccc([C@@H](OC(=O)C[C@H]2Sc3ccccc3NC2=O)C(=O)NCCc2ccccc2)cc1 13561537 UVYBKIJKRMZQQK-ILBGXUMGSA-N 474.582 4.441 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4cccs4)on3)CC2)cc1 14021829 LBBYTZMRKSAHCA-MRXNPFEDSA-N 459.593 4.063 0 40 JIAB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 14129409 SWTRFWKTHKHVQK-CQSZACIVSA-N 493.614 4.355 0 40 JIAB O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1cccc(Br)c1 14234043 VTYKYGKFKRFPKS-UHFFFAOYSA-N 450.383 4.108 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(Br)cc2)c1 16681620 JLIVDIWHTDEQTL-UHFFFAOYSA-N 460.372 4.020 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc2)CC1 16806661 MLGJYPIHRHYMLH-UHFFFAOYSA-N 460.939 4.119 0 40 JIAB CCN(CC)CCSc1nc(=O)c(C(c2ccccc2)c2ccccc2)c(O)n1C(C)=O 17209514 DTHBGQQBBZLXFC-UHFFFAOYSA-N 451.592 4.223 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)COC(=O)c1cc(-c3ccco3)nc3ccccc13)CC2 18225169 GYAAMJIXIASNSV-UHFFFAOYSA-N 472.497 4.254 0 40 JIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccc(Br)cc2)c2cccnc2)ccc1F 19819031 VHVJGTNLRVLWAY-FQEVSTJZSA-N 477.355 4.237 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004712 LSHRNHARHFNVRA-XMMPIXPASA-N 494.613 4.317 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2F)Cc2ccccc2)cc1C 20013848 SNVJPVFSSDRMIE-UHFFFAOYSA-N 460.502 4.111 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1CCCN1CCOCC1)C(=O)c1cccc(Cl)c1 21555006 MWEZXSUGBIIQTB-KRWDZBQOSA-N 472.010 4.136 0 40 JIAB COc1cccc(CNC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@@H](Cc4ccccc4)C(=O)N23)c1 21644489 LCPTVJSZBUQUBS-KOSHJBKYSA-N 498.608 4.335 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)no2)cc1 21786700 CDGUUPALMMFESM-IBGZPJMESA-N 474.966 4.223 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2)cc1 22232903 QSARXOBQSBRUMT-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233788 SNGXMJDUVOZFOX-FQEVSTJZSA-N 484.593 4.308 0 40 JIAB COc1cc(C(=O)N[C@H](C)c2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253306 IJXDHSFTYGVHTF-GOSISDBHSA-N 468.575 4.161 0 40 JIAB CC[C@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1)c1ccccc1 22428895 RCOHMUREOLZHST-QFIPXVFZSA-N 468.575 4.167 0 40 JIAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c(OC)cc1Cl 22459879 YXMPXGCHNWPXRG-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)Nc2cccc(Cl)c2C)n1Cc1ccccc1 24756183 QFQWNIZHQUWCME-UHFFFAOYSA-N 458.971 4.125 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1=O 25059224 LDWGZPVTJIRRQA-JOCHJYFZSA-N 463.921 4.335 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)C(=O)NC(=O)NC1CCCCC1 25387648 YPEWKFVTCQMXHG-QGZVFWFLSA-N 464.591 4.084 0 40 JIAB O=C([C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)N1CCC(Cc2ccccc2)CC1 26113133 QFSPGSZHHNPNNH-HHHXNRCGSA-N 490.625 4.265 0 40 JIAB CCn1c(SCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)nc2ccsc2c1=O 27829433 TYZJFFJEMUMVBV-HNNXBMFYSA-N 454.533 4.134 0 40 JIAB CC[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 28228633 MLCQHUMSWHLAFQ-XUZZJYLKSA-N 455.551 4.352 0 40 JIAB CC1=C(C(=O)N(C)C)[C@@H](c2ccc(Br)cc2)NC(=S)N1c1ccc2c(c1)OCCO2 28724899 IHHMJEHZPOEGAY-HXUWFJFHSA-N 488.407 4.018 0 40 JIAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1)c1ccc(OC)cc1 30857851 WAWKWLYGEIEGTR-DEOSSOPVSA-N 468.575 4.410 0 40 JIAB O=C(Oc1cccc(Br)c1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 32623781 HOCKUCNYIZJBHJ-UHFFFAOYSA-N 467.728 4.086 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)c3ccc(Cl)cc3)C1)c1ccccc1O2 32678754 FCTZOKMACCURIP-NFBKMPQASA-N 482.024 4.297 0 40 JIAB Cc1cc(S[C@H](C)C(=O)N2CCc3ccccc32)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087628 ZKZPOIZALOJICI-GOSISDBHSA-N 481.643 4.398 0 40 JIAB CCOC(=O)[C@H]1N[C@@]2(c3ccc(Cl)cc3)N3C=C(C)C=CC3=N[C@]2(c2ccc(Cl)cc2)[C@@H]1O 36351169 JHVVVRIMGLOIJA-AICRDVKUSA-N 484.383 4.125 0 40 JIAB COc1ccc(NC(=O)C2CCN(Cc3cccc(C)c3)CC2)cc1S(=O)(=O)N1CCCCC1 39754200 QLIAZAUGHYHCEL-UHFFFAOYSA-N 485.650 4.029 0 40 JIAB COc1ccc2[nH]cc(CCn3ccc4c(nnc5c(-c6ccccc6)c(C)nn54)c3=O)c2c1 40391012 WSERLIJZZCFPEP-UHFFFAOYSA-N 450.502 4.147 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc(N2CCCC2=O)cc1 58161779 RTOKQGVYIWOPRS-UHFFFAOYSA-N 454.574 4.388 0 40 JIAB COC(=O)Cn1c2c(sc1=O)[C@H](c1ccc(OC(C)C)cc1)CC(=O)N2c1ccccc1 66089661 VNTLWTWOAIYVPA-IBGZPJMESA-N 452.532 4.070 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1Cl)NCc1ccc2c(c1)OCO2 67216495 NDTACRFRSDNYOQ-UHFFFAOYSA-N 485.974 4.238 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)Nc1cccc(Br)c1 67218152 AGRAIRZMZUMPIB-UHFFFAOYSA-N 490.766 4.269 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1Cl 67218327 JKSPFJQVDMIJGA-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)c1CCO 67301775 OKEZLYCSSWOWGB-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318489 LCTFMPNOVUTDRM-UHFFFAOYSA-N 467.485 4.151 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccc(-c5nc(C(C)(C)C)no5)cn4)c3C)CC2)c1 71768256 MFANWEJGBXBYKS-UHFFFAOYSA-N 485.592 4.194 0 40 JIAB CCOc1cccc(CNC(=O)c2cnn(-c3ccc(-c4nc(C(C)(C)C)no4)cn3)c2C)c1 71768642 YYQIYFMNMZWQMK-UHFFFAOYSA-N 460.538 4.252 0 40 JIAB COc1cc(OC)c([C@@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc1OC 96115859 WMDRWROYIONUMG-RCZVLFRGSA-N 473.481 4.350 0 40 JIAB biogenic CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Cl)ccc3n2C)cc1 100815599 YFXWCDMLDYXSQL-GYHWCHFESA-N 471.991 4.459 0 40 JIAB O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Oc1cc2ccccc2cc1C(=O)NCc1ccccc1 103045320 ZGNKMJINLIWWHM-ZRZAMGCNSA-N 484.552 4.241 0 40 JIAB O=C1Cc2cc(C(=O)CSc3nnc(COc4ccccc4F)n3-c3ccccc3)ccc2N1 103244984 GJRFEZUFCQHDFP-UHFFFAOYSA-N 474.517 4.455 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)cc1C 166192424 OOENSLPYFAOZFX-CQSZACIVSA-N 479.758 4.254 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2C)cc1 166851641 GWQJBAVVGVPALQ-UHFFFAOYSA-N 479.602 4.276 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c(Br)c2)C1=O 205686450 ZGRCIDHVTGKKKV-LICLKQGHSA-N 462.321 4.237 0 40 JIAB COc1ccc(CN(C)C(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 216457415 UMOLJSZNVKLPHH-LJQANCHMSA-N 498.601 4.309 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1Cl 222523593 IFAAFGLISABDKF-LBPRGKRZSA-N 474.182 4.298 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)c2ccccc2)cc1 222841287 KFJLAUBREGMRHG-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 223535050 MBOJCTQIZGRTPZ-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223547034 SRDQRMBKEHKRGD-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 223981219 VCRDVLCDZKUYCA-HSZRJFAPSA-N 470.610 4.369 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O 224146389 WEYSNLHNTMBGAK-VWLOTQADSA-N 499.677 4.099 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccccc1C(F)(F)F 224478431 YUWSSUXBORMNBL-UHFFFAOYSA-N 456.486 4.070 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)NCC1=CCCCC1 224564824 UUPSGFQRWSICMQ-UHFFFAOYSA-N 461.381 4.241 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224582556 PBZUPPSLTVSPBL-OAQYLSRUSA-N 491.426 4.397 0 40 JIAB COc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224795270 MNKKQDYXTDWPME-UHFFFAOYSA-N 485.005 4.368 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 225026375 BSVNGXPANYZNDL-VWLOTQADSA-N 468.594 4.339 0 40 JIAB COc1cc(CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc(OC)c1OC 225224819 BYKOLAYUSMZHAF-UHFFFAOYSA-N 454.354 4.369 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc(OC)c(OC)c1 225543225 TXEITJAPZHFQJU-VWLOTQADSA-N 474.601 4.331 0 40 JIAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3ccnc(-c4cncnc4)c3)C2)n1 257214358 CLRQZWGJBIHYFO-FQEVSTJZSA-N 452.518 4.449 0 40 JIAB 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COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)c(Cl)c2)cc1 408635912 JMUMTZQXZGVFPF-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 408640966 BUFVPXGICUTLHB-HDICACEKSA-N 489.355 4.417 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408647525 JKBBIAOBOOAXKM-HTUUBCJYSA-N 464.949 4.228 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc2ccccc12 408653305 FDPRZXIYXSPHJB-QKFIJCJASA-N 468.509 4.171 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408656791 JEPZRSSOAOKSED-KDURUIRLSA-N 497.345 4.009 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408666328 YOGBRAFXFDXXCF-UHFFFAOYSA-N 468.550 4.277 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)c(C)cc1Br 408668037 UQSLMBNKDSJDST-UHFFFAOYSA-N 473.245 4.362 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1C 408671621 ZOXMAOVTIBBYNT-GOSISDBHSA-N 456.498 4.456 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2ccc(C(=O)Nn3c(C)ccc3C)cc2)CC1=O 408685449 PLXMERPDLJVEJF-GOSISDBHSA-N 480.952 4.142 0 40 JIAB COc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O 409013695 NLUVGJPWWIYPOB-YRNVUSSQSA-N 468.101 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2)c2cccc(Cl)c2)cc1 409137815 YYIMNXKVYWRDDX-UHFFFAOYSA-N 458.967 4.203 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 409320607 CCEZGIJEKOSGHF-UHFFFAOYSA-N 479.602 4.359 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1 409343935 IIIUUVMOSDTHHL-JCMHNJIXSA-N 450.560 4.487 0 40 JIAB COc1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409389700 ILQSSEPITVGGTR-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ncccc1NC(=O)CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 524734232 LKBSONAIIJZMCS-RUZDIDTESA-N 470.529 4.404 0 40 JIAB biogenic O[C@@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3cccn3)c2)CC1 585270697 IDOODWFOLDSOCW-SANMLTNESA-N 453.558 4.287 0 40 JIAB CC(C)n1nccc1C(=O)N1CCC2(CCCCCCOc3ccccc3C(=O)NC2)CC1 643558012 FYSCURIRGHTYSE-UHFFFAOYSA-N 452.599 4.459 0 40 JIAB CC(=O)N1CCC2(CCCCc3ccccc3OCCN(C(=O)CCc3c(C)nn(C)c3C)C2)CC1 643563759 RZVHYOGDGBNHFB-UHFFFAOYSA-N 494.680 4.232 0 40 JIAB CO[C@@H]1C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C[C@H]1O 1534679501 MRZKCQNXCIRSCQ-ASPFYBRYSA-N 490.644 4.345 0 40 JIAB O=C1N(Cc2ccccc2)[C@H]([C@H](O)c2ccccc2)CC12CCN(Cc1ncccc1F)CC2 2037873497 QJOIQSOWPFQZQV-IZZNHLLZSA-N 459.565 4.338 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)Nc3cccc(Cl)c3)cc2c1 880696 RNGLXFPVJWHGMH-UHFFFAOYSA-N 459.015 4.341 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374371 AHEFUFMLVAKMNX-XMMPIXPASA-N 474.609 4.474 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)cc1 1380157 RSOUCUBGHSXACR-RUZDIDTESA-N 476.529 4.459 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OC(C)C)[C@@H](c3cc(Br)ccc3OC)N2C1=O 2257543 QCOUIMOHIQMTJC-NVXWUHKLSA-N 467.385 4.448 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 2329669 AHLFPMGELDHIAO-LJQANCHMSA-N 495.285 4.388 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 2646063 PMGOERULIQHDBI-ACJLOTCBSA-N 466.953 4.454 0 40 JIAB COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1OC 2690704 JGCGMAJWXIGQSF-UHFFFAOYSA-N 478.451 4.167 0 40 JIAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1OC 8430590 MCJXFWBDILNLHZ-HXUWFJFHSA-N 496.629 4.035 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)c(C)n1CCc1ccccc1 8727088 VXCJWYWLHGEXCD-NDEPHWFRSA-N 457.574 4.474 0 40 JIAB Cc1c(Cl)cccc1-n1ccnc1SCC(=O)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9126683 IVBNVLNVWCGXSH-GOSISDBHSA-N 476.023 4.147 0 40 JIAB CCCCCc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)s1 9199162 OGXDMPBIPZNGNL-OAHLLOKOSA-N 460.003 4.435 0 40 JIAB O=C(OCc1csc(-c2ccc(F)cc2)n1)C1CCN(S(=O)(=O)c2cccs2)CC1 9245002 MWUQYOGKYGMORT-UHFFFAOYSA-N 466.581 4.155 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 9261170 ZRLWXBDBYBJHKP-RQZCQDPDSA-N 480.311 4.377 0 40 JIAB COc1ccc(C(=O)NCCNC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 9355904 LGYJVSIRHBVHRR-UHFFFAOYSA-N 455.514 4.079 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9412182 GEFCIEZPQGZGBA-GOSISDBHSA-N 478.599 4.386 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)NC(c4ccccc4)c4ccccc4)CC3)CC2=O)cc1 9426598 IJXSSLQPWMHTSR-AREMUKBSSA-N 495.623 4.492 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O 9448640 VBXFKOKICYGBTB-UHFFFAOYSA-N 498.967 4.103 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CCCC3)n2-c2ccc(C)cc2)cc1 9465479 URYZLXYIYVEZJD-UHFFFAOYSA-N 465.579 4.112 0 40 JIAB C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9467891 IZZFFLSNEPHAAU-QGZVFWFLSA-N 468.531 4.055 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(S[C@@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)o3)cc2C1 9481048 QRBZSJBFFQCOKS-QWRGUYRKSA-N 455.565 4.212 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nncn3-c3ccccc3)[C@H](c3ccco3)C2)cc1 9491680 HEAJMLYVSBGDLK-NRFANRHFSA-N 459.531 4.339 0 40 JIAB COCCn1c(SC[C@H](O)COc2c(C)ccc(C)c2C)nc2sc3c(c2c1=O)CCC3 9549470 YOXSOALDWMOPJX-QGZVFWFLSA-N 474.648 4.050 0 40 JIAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)c(Cl)c4)nn23)cc1 9578448 JUFFEDJIXBKGIG-UHFFFAOYSA-N 495.008 4.098 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(C)c(C)c2)cc1 9585806 FCULRKZNYFWUJI-UHFFFAOYSA-N 459.575 4.363 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2CCc2ccccc2F)cc1 9635682 YSKRKMMWUIMKQA-HSZRJFAPSA-N 477.561 4.408 0 40 JIAB COc1ccc(CN(C)[C@H](C)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)c(OC)c1OC 9647370 RVTZOLSIXLFTFZ-ZIAGYGMSSA-N 457.596 4.328 0 40 JIAB O=c1c2ncccc2n(Cc2ccc(Br)cc2)c(=O)n1Cc1ccc(Cl)cc1 9660708 IWKXPXQYYASISN-UHFFFAOYSA-N 456.727 4.071 0 40 JIAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)c4ccccc4)nnc23)c(C)c1 9716443 GBVGUSUGEIBLEZ-UHFFFAOYSA-N 469.570 4.405 0 40 JIAB COc1cc(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1OCc1ccccc1 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O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 9874616 JDTWGHLRZMJNSD-UHFFFAOYSA-N 477.512 4.493 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 9904518 OZFFNOPFJVICKM-DEOSSOPVSA-N 461.543 4.390 0 40 JIAB CCc1ccc(N2C(=O)N(CC(=O)c3ccc(OC)cc3)c3ccccc3S2(=O)=O)cc1 9909515 SLMKLXKNALQBNK-UHFFFAOYSA-N 450.516 4.276 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Cl)cc(Cl)c3OC)cc2)CC1 9971541 IZLWAIIXLWUFKN-UHFFFAOYSA-N 467.422 4.271 0 40 JIAB CCCCCOc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2N2CCOCC2)cc1 9982628 JHQZPLVOZLBLOM-UHFFFAOYSA-N 453.583 4.181 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(Cl)c3)c3ccccc32)cc1 10272464 DQLUQYMTADYAIT-SANMLTNESA-N 492.000 4.244 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(I)cc1)S(C)(=O)=O 10338952 PKMSODRUGXBFLK-GFCCVEGCSA-N 492.766 4.046 0 40 JIAB CCOc1ccc(CCC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1 11197518 UABLFUQNADHRHO-UHFFFAOYSA-N 470.635 4.355 0 40 JIAB C[C@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1CCCc2ccccc21 11484682 OJSCCZCFSUPNHF-SFHVURJKSA-N 451.596 4.370 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nc1C 12476315 KDVQTZYSZNNJSZ-UHFFFAOYSA-N 477.571 4.488 0 40 JIAB NC1=Nc2nc3cc4c(cc3n2[C@H](c2ccc(OCc3cccc(F)c3)cc2)N1)OCCCO4 12548240 KGHPPGDQENCQCQ-HSZRJFAPSA-N 459.481 4.012 0 40 JIAB C[C@H](OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O)C(=O)Nc1ccc(Oc2ccccc2)cc1 12632139 BLYKKFVMVGPKBP-SJORKVTESA-N 458.470 4.034 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)nc2ccccc2c1=O 12820970 DZGOKXOSBUBJBO-QZTJIDSGSA-N 465.619 4.452 0 40 JIAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 12874557 CKNDNEUUQJQNJR-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB O=C(CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(Br)cc1 12916260 DMJLUUFDVCEIQO-UHFFFAOYSA-N 457.294 4.014 0 40 JIAB O=C(Nc1nc2ccccc2s1)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 13017756 ZRBHMOCXIOQQMH-CQSZACIVSA-N 455.483 4.107 0 40 JIAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13028534 ICHVBVIEJSRKQL-NDEPHWFRSA-N 497.599 4.269 0 40 JIAB CC[C@H](C)c1ccc([C@H](NC(=O)CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 13096261 ZEZCAMCTVRCVPZ-AVRWGWEMSA-N 473.639 4.340 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)cc1 13123814 KFUBYNQHTCRETD-FQEVSTJZSA-N 466.563 4.153 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1 13151124 RMIDBLQFQBVBAE-QFIPXVFZSA-N 498.580 4.396 0 40 JIAB COc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)C)c1ccc(C)cc1 13501412 UBKYPYNCMYIRBX-HHHXNRCGSA-N 488.588 4.416 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506110 KTZGQOXOTAAHQG-QHCPKHFHSA-N 497.642 4.381 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(-c2nn3c(CSC)nnc3c3ccccc23)ccc1C 13557534 HVBOGMQFLOMQRS-UHFFFAOYSA-N 455.609 4.146 0 40 JIAB COc1ccc(OC)c([C@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 13573577 SMEJCEVWZXVCJN-VWLOTQADSA-N 498.535 4.494 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)cc1OC 14122149 FAGRJBXLQBLDCO-UHFFFAOYSA-N 499.427 4.448 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1cccc(Br)c1 14411393 PKRZKFKLCUGFDO-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1C 14412407 FYDISGDKEZSIOK-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB CCOC(=O)c1ccc(-n2cc3c(c2-c2ccc(C(C)(C)C)cc2)c(=O)n(C)c(=O)n3C)cc1 15084011 HFYDOTQAHWHSRA-UHFFFAOYSA-N 459.546 4.169 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2c(Br)cc(Br)cc2C(=O)O)cc1 16216301 PEDXETMYXWPDMA-UHFFFAOYSA-N 488.157 4.045 0 40 JIAB CCOC(=O)C1CCN(C(=O)[C@H](C)Sc2nnc(Nc3c(C)cccc3CC)s2)CC1 16328156 RRDBXMVFHFNRBR-HNNXBMFYSA-N 462.641 4.435 0 40 JIAB C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 16684606 RJSXVWKJKJNQDZ-NSHDSACASA-N 455.442 4.114 0 40 JIAB NS(=O)(=O)c1ccc(CNC(=O)[C@H](Sc2nc3ccccc3s2)c2ccccc2)cc1 20198299 QSUWFZJVUUXKQC-HXUWFJFHSA-N 469.613 4.094 0 40 JIAB COc1ccccc1-c1nc(SCC(=O)Oc2ccc(C(C)(C)C)cc2)n2[nH]c(=O)cc2n1 21885424 JKJGYCURNJDCCR-UHFFFAOYSA-N 464.547 4.088 0 40 JIAB CN(C)C(=O)COc1ccccc1C(=O)Nc1ncc(Cc2ccccc2Br)s1 22975899 JDNZWYHIGQFVSX-UHFFFAOYSA-N 474.380 4.216 0 40 JIAB CCc1ccc2nc(N(CCN3CCOCC3)C(=O)c3nc4ccccc4s3)sc2c1 22998415 RIMLZYSHPDRUNG-UHFFFAOYSA-N 452.605 4.447 0 40 JIAB CCN(CC)CCCn1c(SCC(=O)N(C)Cc2ccc(C)cc2C)nc2ccccc2c1=O 24105549 VMHDQFOAJVIQTB-UHFFFAOYSA-N 480.678 4.496 0 40 JIAB Cc1c(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)sc2nc3n(c(=O)c12)CCCCC3 26040616 PUEJLGLGTLUBLU-UHFFFAOYSA-N 460.939 4.274 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)c3ccco3)cc2Cl)cc1 26884587 AYBMSSPXKPCSBN-UHFFFAOYSA-N 453.303 4.495 0 40 JIAB NC(=O)N[C@@H](CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1cccc(Oc2ccccc2)c1 26908182 VSLAAYWMDFIHSA-QHCPKHFHSA-N 458.518 4.344 0 40 JIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1sc2c(c1C(=O)NCc1cccnc1)CCC2 27793860 DIJLEQHRWYKDAI-SFHVURJKSA-N 453.539 4.497 0 40 JIAB Cc1ccc(NC(=O)CN2CCCC[C@@H]2CNC(=O)Nc2ccccc2)c(Br)c1 30590002 IYMPBAKFDMWYCX-GOSISDBHSA-N 459.388 4.372 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccnc(OC)c2)c1 32915783 ZTAPDAHRGDSUCG-UHFFFAOYSA-N 455.536 4.165 0 40 JIAB Cn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2cc(-c3ccccc3)sc2c1=O 33278100 XBWDPXZPGFPPII-UHFFFAOYSA-N 494.617 4.242 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccccc2Br)C1=O)N1CCc2ccccc2C1 33780361 MFYSIWCIXWFRAT-WQRHYEAKSA-N 457.349 4.070 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)Nc5cc(C)ccc5OC)n4ccn3n2)cc1 38487009 XYQXBSMIEFGSSY-UHFFFAOYSA-N 474.546 4.100 0 40 JIAB COc1cccc([C@H](CNS(=O)(=O)N2CCCC[C@H]2C)c2c[nH]c3ccccc23)c1OC 40071723 VXTOAUBIHGJFPI-UTKZUKDTSA-N 457.596 4.026 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O)N1CCCCC1 40156816 FFLPMZYMEVRXCV-QFIPXVFZSA-N 480.996 4.160 0 40 JIAB COc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H]4CC(=O)N(CCc5ccccc5)C4)cc3)n2)cc1 46018767 UEKAPKZXQKRHTP-JOCHJYFZSA-N 482.540 4.442 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)c1OC 51357570 DFVPCLGGNBPEEP-UHFFFAOYSA-N 493.560 4.010 0 40 JIAB CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)nc2)CC1 58331300 AGCWYNFVZPOMLR-UHFFFAOYSA-N 450.461 4.410 0 40 JIAB S=c1oc(-c2cc(-c3ccccn3)nc3ccccc23)nn1CN1CCN(c2ncccn2)CC1 62662808 LGNPKXCSKWRWSZ-UHFFFAOYSA-N 482.573 4.052 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(Cl)c3)n(Cc3ccc(OC)cc3)c(=O)c21 64817229 CFJBYEWBWZEAKP-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NC1CCCCC1)O2 64985448 GYYNJGVDEAWPHG-HSZRJFAPSA-N 456.608 4.389 0 40 JIAB COCC1CCN(c2c(S(=O)(=O)c3cc(F)cc(F)c3)cnc3ccc(F)cc23)CC1 71775279 CIASWMBSEXLWGZ-UHFFFAOYSA-N 450.482 4.348 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c1 89624043 AYGXXFRNAPIWAF-UHFFFAOYSA-N 479.602 4.041 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccc(F)cc1 106757848 FOBBTXNTOKDLAP-HMAPJEAMSA-N 484.549 4.462 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1Cl 113480550 PSMOQQDJDDEZEF-JYJNAYRXSA-N 462.040 4.275 0 40 JIAB CCN(Cc1nc(-c2cccs2)no1)C(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 222926103 TZBUAKAFJBPUGN-UHFFFAOYSA-N 476.624 4.010 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 223321048 KYCXOEAUNMACHC-UHFFFAOYSA-N 468.566 4.047 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc2ccccc2c1)S(C)(=O)=O 223605680 DGNLKTGNJFBHAA-KRWDZBQOSA-N 460.983 4.151 0 40 JIAB Cc1cccc([C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1 225491093 JGGYENSFGFYKDT-RUZDIDTESA-N 466.578 4.441 0 40 JIAB Cc1ccccc1OCC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NCC(C)C 225710954 CMRIPGDMIFDPFT-GOSISDBHSA-N 461.400 4.326 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3cccnc3)n2)C1 225940932 JVGWWKZHZXENBR-RTBURBONSA-N 453.660 4.221 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@H]2c2cccc(-c3cncn3C)n2)cn1 257267152 MGDVFWPWRJPRAC-DEOSSOPVSA-N 453.546 4.454 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)COc4ncnc5ccccc45)C3)o2)cc1 257271599 MYZDPNQUAWKIIG-IBGZPJMESA-N 458.518 4.002 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cnn([C@@H]4CCN(C(C)C)C4)c3)CC2)n1 257273342 NGDYXJISICWAJK-HSZRJFAPSA-N 474.609 4.449 0 40 JIAB CCCn1cc(Cl)c(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N3CCCCC3)C2)n1 257292451 QLNGGRXJMXRRAI-UGKGYDQZSA-N 473.017 4.259 0 40 JIAB Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 408599921 OPZJXCIGEZFNCF-UHFFFAOYSA-N 467.334 4.130 0 40 JIAB O=C(COC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1cccc2ccccc12 408645449 LNJKXXOZRQBCBG-UHFFFAOYSA-N 466.342 4.492 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@H](C)CC[C@H]3C2=O)c1 408656594 FUQXYKCFZHKBRM-ZMYBRWDISA-N 484.936 4.070 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 408701664 BZROKOPWFMYDTG-UHFFFAOYSA-N 498.004 4.307 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 408713744 RNLYZJIYLXNHIK-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB CCc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1 408920441 HSRAEXLZZSXRRW-UHFFFAOYSA-N 458.605 4.087 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c(C)c1 409027433 HYDCZPPGFMFFDB-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCSC1CCCCC1)S(=O)(=O)c1ccccc1 409029112 WFNCBGQYJGVLEJ-UHFFFAOYSA-N 476.664 4.463 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1cc(C)ccc1C 409270225 DIHSCGNMIXJSGM-UHFFFAOYSA-N 453.276 4.137 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1ccccc1 409353648 PAINYMCQKPEOKT-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1C 409356621 GOHKUECJPXVJIW-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1F)c1ccc(C)cc1 409388696 NGCLGNNXCRKJFE-UHFFFAOYSA-N 460.502 4.424 0 40 JIAB O=C1CC[C@]2(C(=O)Nc3cc(-c4nnc5n4CCCCC5)ccc3F)Sc3ccccc3N12 514983431 PPKCELNRBLRDNQ-XMMPIXPASA-N 463.538 4.378 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2cccc(OC)n2)Cc2cc(F)c(F)cc21 643551060 QTSXPATZCSHOPF-UHFFFAOYSA-N 488.579 4.258 0 40 JIAB Cc1cnc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)cn1 643584691 UVEYMZYMTFWDKN-NRFANRHFSA-N 452.599 4.367 0 40 JIAB Cc1nccn1[C@H]1C[C@H]2CN(C(=O)Nc3ccc(F)c(F)c3)C[C@H]2C[C@@H]1Oc1ccccn1 2332242763 OPMYMCAZGMNXNH-YVCBRDFCSA-N 453.493 4.427 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 642284 KWWNHOMRCOERAS-UHFFFAOYSA-N 482.368 4.405 0 40 JIAB COc1ccc(N(C(=O)C(F)(F)F)[C@@H](C(=O)NC2CCCC2)c2cccs2)c(OC)c1 800243 IPSDOIIMONVCIC-GOSISDBHSA-N 456.486 4.461 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)sc2c1CCC2 845145 FZBWZGJBAHLEKZ-UHFFFAOYSA-N 480.306 4.338 0 40 JIAB O=c1c(Cl)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1cccc(Cl)n1 984217 XEWFQYBQKDHXMD-UHFFFAOYSA-N 470.282 4.280 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccc(C)o2)cc1 1339177 MOENJKIXVUIEDM-SANMLTNESA-N 499.527 4.025 0 40 JIAB COc1ccc(C(C)=O)cc1COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 3255065 IWPYHJBTUVRUNH-NTEUORMPSA-N 471.575 4.219 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@@H]1c1cccs1 3766260 FOAPSYOTLBOPFJ-OFVJEAJMSA-N 486.618 4.306 0 40 JIAB COc1ccccc1NC(=O)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(NC(C)=O)cc3)ccc(=O)n1C2 5437861 PNMRWQAKKANVHJ-AZUAARDMSA-N 472.545 4.134 0 40 JIAB biogenic,in-vitro CC[C@@H](C)[C@H](C(=O)OCC(=O)NCC(=O)Nc1ccc(Br)cc1C)c1ccccc1 9097623 LJCXCPGBVYQGIW-QRQCRPRQSA-N 475.383 4.185 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c2ccccc21 9126957 XYPJVMKFKBIGEK-MUUNZHRXSA-N 465.509 4.258 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)o1)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 9167758 TVILHXYZTKCGQU-UHFFFAOYSA-N 481.361 4.083 0 40 JIAB CCOc1cc2c(cc1CNC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1)O[C@@H](C)C2 9386837 YALCTLGVPVZASW-HNNXBMFYSA-N 480.517 4.201 0 40 JIAB CC[C@@H](Sc1nc(C)cc(C)n1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 9408704 AHSNHMBWAUBQQA-MRXNPFEDSA-N 478.441 4.350 0 40 JIAB Nn1c(COc2cccc(Br)c2)nnc1SCc1ncc(-c2ccccc2)o1 9464340 OBINUMNDCORCHD-UHFFFAOYSA-N 458.341 4.281 0 40 JIAB O=C(CCC(=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1)Nc1cccc(Cl)c1 9499265 MDYKGBJUBTTYCD-UHFFFAOYSA-N 455.850 4.297 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)cc1 9514425 CAYLQOBAJOBAFU-UHFFFAOYSA-N 479.558 4.031 0 40 JIAB O=C(Nc1ccnc(Cl)c1)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl 9514516 QQYZNXLQYVAPRR-UHFFFAOYSA-N 462.358 4.388 0 40 JIAB CCN(CC)Cc1nc(N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c2c(C)c(C)sc2n1 9613861 JBOFSWHGKXTBQW-INIZCTEOSA-N 494.665 4.350 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccco4)n3C)[C@H](c3ccco3)C2)cc1 9795499 ZIOPOVXAKFYISQ-SFHVURJKSA-N 463.519 4.147 0 40 JIAB Cc1ccc2cc(COC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)c(Cl)nc2c1 9884503 UVGNWFSMMOODNA-OYLFLEFRSA-N 457.958 4.377 0 40 JIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2cc(Br)ccc2F)n2nnnc2N1 9942185 MGWOHGZACRRASC-SFHVURJKSA-N 457.307 4.119 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1cccc(N2CCCC2=O)c1 9996194 SNVUMNCBWNGBJO-OAQYLSRUSA-N 495.580 4.121 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 10076495 VADOIGUPERTJRY-UHFFFAOYSA-N 491.661 4.197 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Br)cc1 10128298 YKTMHXSGPRKRJV-OAQYLSRUSA-N 473.392 4.286 0 40 JIAB COCCN(Cc1cccs1)C(=O)CSc1nnc(N2CCCCC2)n1-c1ccc(C)cc1 10194998 JUXTWYZRKDJQRH-UHFFFAOYSA-N 485.679 4.395 0 40 JIAB CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1C 10295626 VYGMHLWXARDBSN-UHFFFAOYSA-N 477.512 4.308 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccn1)c1cc(Cl)cc(Cl)c1 10300408 GWLSQELSXRANQZ-UHFFFAOYSA-N 494.400 4.217 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H]3CCCC[C@H]3C)c12 11696217 AKJXTRFDYHQFRR-KYJSFNMBSA-N 472.636 4.136 0 40 JIAB CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4cc(Cl)ccc4C(=O)O)cc3C2=O)c1 12285371 NIWVJPOUDLUHQO-UHFFFAOYSA-N 478.844 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)cc1 12521040 YZIYZMMRXKDGEG-DEOSSOPVSA-N 497.617 4.436 0 40 JIAB C[C@@H](CC(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)cc1)c1ccccc1 12557307 LHAIXXYRDAPLAW-AWEZNQCLSA-N 464.469 4.429 0 40 JIAB COc1ccc([C@@H]2CCCN2CC(=O)Nc2ccccc2C(=O)NC2CCCC2)c(OC)c1 12696992 UQDNFZFVFAQJGP-QHCPKHFHSA-N 451.567 4.152 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 12713162 BHBMMOLDDPQKOS-MUUNZHRXSA-N 483.616 4.406 0 40 JIAB CS(=O)(=O)NCCc1ccc(C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)s1 12778153 SLAJIHBMMXPDAB-UHFFFAOYSA-N 489.669 4.487 0 40 JIAB CN(C)[C@H](CNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1)c1ccccc1Cl 12790955 FNHJZIGHDMUPSR-NHCUHLMSSA-N 456.011 4.162 0 40 JIAB O=C(NCc1ccccc1CN1CCOCC1)c1cc(Br)c(Br)s1 12918379 ZUQYMYAULNXRMU-UHFFFAOYSA-N 474.218 4.035 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccc(-n2nncc2-c2ccccc2)cc1 12941346 RRNSSRNUYAKXBO-UHFFFAOYSA-N 487.585 4.361 0 40 JIAB Cc1noc(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)cc2)n1 12946626 ZBOMOSQOVKOOOQ-UHFFFAOYSA-N 484.578 4.259 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCCC5)CC2)cc1C 13031819 BZRFZOXNXSWLSY-UHFFFAOYSA-N 456.637 4.088 0 40 JIAB CC(C)(C)OC(=O)N1CCC(C(=O)Nc2nnc(-c3cccc(Br)c3)o2)CC1 13038457 YNGRKCYOAKVMFC-UHFFFAOYSA-N 451.321 4.085 0 40 JIAB Cn1ccs/c1=N\C(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2)c1 13095864 SUHNNIWLNIBPIW-IZHYLOQSSA-N 463.584 4.223 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3c(C(C)=O)oc4ccccc34)n2C)cc1 13165308 SHDJNURLWRGNCC-UHFFFAOYSA-N 466.519 4.082 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccc(C)o2)cc1 13507530 HZXUDQBKHUSHBN-VWLOTQADSA-N 477.561 4.443 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 13674734 IYRCLBMPNVEBHV-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1 14162135 PQJJRTRKUUBIMJ-KRWDZBQOSA-N 472.501 4.093 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)oc2c1 15831233 LTYMQZZXHRFYCA-NRFANRHFSA-N 467.587 4.363 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1ccc(OCc2ccccc2)cc1 16480377 LDUJOSNGPIPNSP-UHFFFAOYSA-N 461.587 4.225 0 40 JIAB CCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)OCc3ccccc3)[C@@H](C)CC)cccc12 16610128 AFUUCDDJNJHBCD-UUOWRZLLSA-N 497.617 4.418 0 40 JIAB COc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 16953643 OHVLWWDPFLDGPR-UHFFFAOYSA-N 466.559 4.027 0 40 JIAB COc1ccc(CCN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1OC 17519952 LDRPYOXTAOIXQU-UHFFFAOYSA-N 468.575 4.128 0 40 JIAB CCOc1ccccc1CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20461434 MIKBUAGGABEKMR-UHFFFAOYSA-N 479.042 4.030 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2ccc(C)c(C)c2)cc1 20483868 PMEJTIVKRQEMCJ-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1C 20574156 HZFHKZBMCIDMSY-SANMLTNESA-N 475.545 4.361 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 22087405 LROMZFUEWFMZLT-QFIPXVFZSA-N 498.656 4.213 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22321472 IADDSAOBPHICSN-VWLOTQADSA-N 482.602 4.475 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cc5c(s4)-c4ccccc4OC5)CC3)n2)cc1 22604137 OTGUVCMSNAAANE-UHFFFAOYSA-N 488.569 4.324 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc(Cl)cc1 23108877 KQHYNKPRTODNRC-UHFFFAOYSA-N 471.995 4.474 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)cc1 23152648 QTPIEJFHHYHABT-RUZDIDTESA-N 482.540 4.138 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612763 XOZDMHMMHOMSNZ-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN3CCC[C@H](C(=O)Nc4ccccc4)C3)n2)cc1OC 27573826 QRGUFIRRPWOHAY-SFHVURJKSA-N 480.590 4.117 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)c2ccccc2)c1 28207000 YTGXSJNTZYZCCP-INIZCTEOSA-N 452.532 4.096 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)cc1 30857563 IJKBIKGVOACHQP-QGZVFWFLSA-N 479.440 4.177 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)Cc2ccco2)cc1 32957819 IJMWHMRCSYBFPI-UHFFFAOYSA-N 482.530 4.433 0 40 JIAB COc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)N1CCN(Cc2ccccc2)CC1 33013086 VQNDTNIVWFWFLP-UHFFFAOYSA-N 484.556 4.135 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3cc4ccccc4o3)C2=O)cc1OC 33469767 ILPBKMZWVQHWFK-FYJGNVAPSA-N 466.515 4.306 0 40 JIAB CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 33821772 LCRTZITZJGNXKP-ZAERQUEXSA-N 485.323 4.093 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC[C@@H]3C(=O)Nc3nccs3)cc12 40071882 NKBVGPHVJPIBJO-QGZVFWFLSA-N 469.567 4.293 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nccn3nc(-c4ccc(C)c(C)c4)cc23)CC1 67289725 LUCDZEFLOBRPHB-UHFFFAOYSA-N 487.629 4.463 0 40 JIAB O=C(NCCOc1ccccc1-c1ccccc1)[C@H]1CCCN(C(=O)Cc2ccc(F)cc2)C1 70037272 LRNOYQDOXNZVKS-QHCPKHFHSA-N 460.549 4.469 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)c1 85342871 WYOPVSMAAQUAKX-UHFFFAOYSA-N 451.342 4.453 0 40 JIAB Cn1c(=O)c([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2ccccc21 96222927 LSOWDMBICCCUDK-IBGZPJMESA-N 465.461 4.459 0 40 JIAB biogenic COc1ccc([C@@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 96318885 IQKIODBYROXEDT-VGOFRKELSA-N 472.975 4.286 0 40 JIAB CCOC(=O)[C@H]1[C@H]2CC[C@@H](N1C(=O)OCc1ccccc1)C21CCN(C(=O)OC(C)(C)C)CC1 101328936 VAQUSINGXSODNH-NJDAHSKKSA-N 472.582 4.366 0 40 JIAB in-vitro COc1ccccc1NC(=O)CCCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1 138818522 PLYNURQVCLPOQK-UHFFFAOYSA-N 483.746 4.402 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 222549938 PJOJXUWDSZQJAE-OAQYLSRUSA-N 458.986 4.376 0 40 JIAB CCC1(CC)C[C@@H](NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c2ccccc2O1 223033243 ZJJSZKIAHXPKKX-OAQYLSRUSA-N 454.592 4.347 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)c1 223180153 ZUHIEDCKIWHZEI-SFHVURJKSA-N 460.596 4.068 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1C(C)C 223339276 UUFVELPOWSDKHM-KRWDZBQOSA-N 464.653 4.467 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1cc(OC)cc(OC)c1 224010099 UQLNCOQHKAWIHX-HHHXNRCGSA-N 490.600 4.249 0 40 JIAB Cc1ccc(C)c(OCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 224053176 MFXUSJNQRBRRCR-UHFFFAOYSA-N 468.600 4.085 0 40 JIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC 224670545 XNZXJNFJDFTFND-JOCHJYFZSA-N 460.596 4.057 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2 224702843 GUXDCBJUMASJFP-MRXNPFEDSA-N 475.383 4.052 0 40 JIAB COCc1cccc(NC(=O)c2ccc(CN(c3ccc(OC)c(OC)c3)S(C)(=O)=O)cc2)c1 224734291 CULKKZASSMUTBK-UHFFFAOYSA-N 484.574 4.069 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)sc(=O)n4C(C)C)CC2)c1 225160704 KFZWDIGNJFNBLU-UHFFFAOYSA-N 487.647 4.133 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCCOc1ccc(OC)cc1 225514085 VTPAHDDATQIMGN-SANMLTNESA-N 460.574 4.240 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1 225604839 CHTRTIKQDZNTGN-QFIPXVFZSA-N 474.623 4.458 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c(C)c1 225865633 MNAWRQGHAJKPEK-NLFFAJNJSA-N 466.603 4.372 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCC[C@@H]3C)n2)cc1 225930587 FVCFPRYOWYDTTI-SFHVURJKSA-N 454.644 4.341 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2cccc(CN3CCCC3=O)c2)n1 257229154 FWWMSQJXGIEXSX-HSZRJFAPSA-N 473.552 4.355 0 40 JIAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@@H]2CCCCN2CC(=O)NCc2ccccn2)n1 257256421 KLKJTUSHCYTIBH-QFIPXVFZSA-N 465.001 4.101 0 40 JIAB Cc1cccc(OCCN2CCN(c3ncc(C(=O)O)c(COc4ccccc4Cl)n3)CC2)c1C 257321222 WAQKFIUKAPQWEP-UHFFFAOYSA-N 496.995 4.225 0 40 JIAB CCc1ccc([C@H](C)NC(=O)[C@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 260795942 NFSVZYSSLYRTNN-YWZLYKJASA-N 453.004 4.333 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)c(OC)c1 408556245 HFWDDFHJTFKDPE-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1cccc(F)c1 408635557 DRMQPOMULXAMED-UHFFFAOYSA-N 456.539 4.015 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)ccc1N1C(=O)[C@@H]2CC[C@H](C)C[C@H]2C1=O 408642035 NFXQFTOZOGPKHK-VYOKXSSZSA-N 478.520 4.018 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)Nc4ccccc4C)CC3=O)cc2)cc1 408659985 UGDHWLJMYGRGOC-IBGZPJMESA-N 474.513 4.331 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)ccc1N1C(=O)CCCC1=O 408666291 PESCEBHAVFXMCF-CQSZACIVSA-N 475.328 4.304 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccc(C)cc2C)cc1 408920391 FWZOSVSHHQAIAM-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409055108 JUDIJXJSLCPUSF-SEKQKOPYSA-O 462.957 4.063 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cc(C)cc2C)S(=O)(=O)c2ccccc2)c(OC)c1 409138606 FHXLVIMDPGBXBL-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3nc(Cl)ncc3F)c2)C1=O 409202852 TZZVDDPGFOBMAX-OQLLNIDSSA-N 465.890 4.441 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409229579 RLELWCPJXOMMCJ-LPYMAVHISA-N 489.503 4.253 0 40 JIAB O=C(c1ccc2n[nH]cc2c1)N1CCC[C@H](C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)no2)C1 505307524 GHJGJTAQHHKGCX-REWPJTCUSA-N 484.560 4.219 0 40 JIAB Cc1ccc(OC[C@@]2(O)CCCN(Cc3cccc(OCCCN4CCCC4=O)c3)CC2)cc1 585271202 LKFCNCKUVPWHQW-MUUNZHRXSA-N 466.622 4.182 0 40 JIAB COc1cccc(Cn2c(NC(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)nc3ccccc32)c1 590241932 QGEKKGIDHSCQBZ-UHFFFAOYSA-N 493.449 4.340 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3ccc(OC)cc3)CCO2)C1=O 643557030 SJKVCVQDTUJXEH-LJAQVGFWSA-N 494.632 4.341 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)c3ccc4[nH]ccc4c3)CC2)COc2ccccc21 643571406 KUGXXHXXOABDCW-UHFFFAOYSA-N 475.589 4.400 0 40 JIAB CN(C)c1cccc(C(=O)N2CCC3(CCCCCc4ccccc4OCCNC3=O)CC2)c1 643571737 SMDBSXJNLWZKLH-UHFFFAOYSA-N 463.622 4.287 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]2CCOc2ccc(C(F)(F)F)cc2N1 1534646700 PKXPRSQESQVBGC-HOCLYGCPSA-N 476.451 4.324 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)Nc1ccccc1F)CC2 1549174939 XJWAYQXLDMDDNH-QHCPKHFHSA-N 478.568 4.073 0 40 JIAB Cc1cc2n(n1)C1(CCN(Cc3cccc(OC(F)F)c3)CC1)CC(=O)N2Cc1ccncc1 1772596487 LITKIHKPRWVBKU-UHFFFAOYSA-N 467.520 4.116 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 883334 UYTWHYMKNPWGNV-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(OC)cc2)s1 1222361 QGCDITZPJPTEGH-UHFFFAOYSA-N 452.565 4.088 0 40 JIAB CC[C@H](C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1 1329371 HABJSSQODMGWMN-NRFANRHFSA-N 486.659 4.463 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4F)CC(=O)N32)cc1OC 2098160 SVHITQZHKFBHIQ-NEKDWFFYSA-N 499.542 4.209 0 40 JIAB biogenic COc1cc(OC)cc(N2C(=O)CS[C@]23C(=O)N2c4c(cc(OC)cc43)C(C)=CC2(C)C)c1 2334507 SNBBRFUVMTZGCV-RUZDIDTESA-N 466.559 4.187 0 40 JIAB COc1ccccc1CN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 2434999 BIUIONJIYOVQDW-UHFFFAOYSA-N 466.950 4.465 0 40 JIAB Cc1cccc(OCC(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)c1C 2703947 OQLPCXJCHINQQE-UHFFFAOYSA-N 471.604 4.229 0 40 JIAB O=C(COC(=O)COc1ccc(Cl)cc1Br)Nc1ccc(OC(F)F)cc1 3280082 OUVGSBWQAMBBNE-UHFFFAOYSA-N 464.646 4.265 0 40 JIAB O=C(COc1ccccc1-c1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 3439987 PKMOFGHNMCVKPC-UHFFFAOYSA-N 462.527 4.443 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cccs3)n2-c2cccc(C)c2)cc1 3632460 ZKPAMKACPFWOTR-UHFFFAOYSA-N 493.614 4.307 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)oc2c1 9194608 QYRXGGPIPPZHEY-UHFFFAOYSA-N 454.548 4.083 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccccc3F)scc12 9381406 ZWFPGORAHLRERT-UHFFFAOYSA-N 451.479 4.324 0 40 JIAB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9469519 YVGMHRLTBPNFDH-MRXNPFEDSA-N 469.636 4.221 0 40 JIAB CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 9480941 GVPVUGVFPLGMIK-FQEVSTJZSA-N 465.579 4.013 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4cc(OC)ccc4OC)cs3)n2)cc1 9500430 XKMAQKQDQNCMHD-UHFFFAOYSA-N 483.575 4.352 0 40 JIAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 9514667 DTTGGWXEAFKRCT-UHFFFAOYSA-N 452.463 4.148 0 40 JIAB CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(OC)c(OC)c(OC)c4)c3)nn12 9594479 IOXPFTNOEGWJCS-UHFFFAOYSA-N 453.524 4.002 0 40 JIAB COc1ccc2c(CC(=O)Nc3cc(S(=O)(=O)N4CCCCCC4)ccc3OC)coc2c1 9605746 ZAVJBMGCOBSTQI-UHFFFAOYSA-N 472.563 4.196 0 40 JIAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)N2CCCC2)cc1 9641846 CFXKHGIZCMYWHY-QFIPXVFZSA-N 452.986 4.469 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N1 9660058 VMNRQMZSYQMCOY-BVAGGSTKSA-N 455.558 4.291 0 40 JIAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCCN4C(=O)c5ccccc5C4=O)nnc23)c(C)c1 9669964 IGASBCIIWXVSPR-UHFFFAOYSA-N 495.564 4.039 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc2)cc1C 9745301 RGXWQDNJTDGZOW-UHFFFAOYSA-N 477.586 4.161 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 9792211 YHCBPHXBOPWZJW-HNNXBMFYSA-N 462.618 4.159 0 40 JIAB CCOc1cccc2sc(N(Cc3ccncc3)C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)nc12 10254246 SGCYOWLJBTXQTK-UHFFFAOYSA-N 496.614 4.187 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c1 12784549 JZRVBCWEBSMXKV-UHFFFAOYSA-N 456.568 4.308 0 40 JIAB CC(C)[C@@H](C(=O)O)n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1 12907163 NEQFUNTUHOTIQX-KSSFIOAISA-N 456.593 4.358 0 40 JIAB CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)COC(=O)[C@@H](C)NC(=O)C(C)(C)C 12975457 DQWHSTCSPJDJLH-CYBMUJFWSA-N 494.997 4.278 0 40 JIAB CC(C)(C)c1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 13039271 LZEKQDAVGXKZPX-UHFFFAOYSA-N 498.567 4.305 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1cccs1 13506371 DTQFVHIJXPAMNZ-DEOSSOPVSA-N 497.592 4.429 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccc(C)cc2)cc1 13507126 KMQPEFLZZXXRGU-SANMLTNESA-N 489.572 4.160 0 40 JIAB O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1OS(=O)(=O)c1cc(Cl)ccc1Cl 13563831 NZJDLAQWDCTXQG-KHGIDLIESA-N 464.326 4.073 0 40 JIAB COc1ccc([C@H]2CC(=O)Oc3c2c(=O)n(-c2ccccc2)c2ccccc32)c(OC)c1OC 13567776 VUNUJVGQIBCFAU-LJQANCHMSA-N 457.482 4.458 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCC(C)CC2)ccc1C 13669215 SSTDGAPPZKUOLX-UHFFFAOYSA-N 458.624 4.177 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 13670052 QZVRRGUEAHXHBV-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)NC(C)C 13681564 RKEIDULFWVFUDO-UHFFFAOYSA-N 450.866 4.306 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 14242853 ANYNOGBKVWLESK-XMMPIXPASA-N 467.591 4.154 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3cnc4c(c3)c(C)nn4C)[C@@H]2c2ccccc2OC)cc1 14251346 JJBVJYOLJYRSHI-GJZUVCINSA-N 499.571 4.417 0 40 JIAB O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 15239871 UCKRBWNYUBPTAE-OAHLLOKOSA-N 487.343 4.001 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)cc1C 15781332 AXBNJQRCAQNKCH-UHFFFAOYSA-N 490.578 4.085 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cn2)cc(OC)c1OC 16737033 DUUUWVFNKNICEB-JOCHJYFZSA-N 458.470 4.272 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(O)c2)nc1C 16741493 ZGXACKQPRCMUAH-GOSISDBHSA-N 462.483 4.108 0 40 JIAB CC(=O)O[C@@H](CN(c1ccc(F)cc1)S(C)(=O)=O)Cn1c2ccccc2c2ccccc21 16890646 HCPQEAZIFRWVEF-HXUWFJFHSA-N 454.523 4.332 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 19820108 KNWSSGFUMVAOHS-DQEYMECFSA-N 485.540 4.456 0 40 JIAB O=C1C[C@H](c2cccc(Cl)c2)Cc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncc21 19899877 BUEMFYMBXSFYRU-LJQANCHMSA-N 476.964 4.094 0 40 JIAB C[C@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Br)c1 20024567 PTSZJWIAZNCKJI-KRWDZBQOSA-N 479.440 4.434 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1OC 20035091 VEISOFLUTBQGBL-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccccc1 20039631 MYTMRZUDSVMEHV-JOCHJYFZSA-N 450.560 4.084 0 40 JIAB COc1ccc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)cc1OC 20047947 SKNXXHCOVRSKOA-UHFFFAOYSA-N 468.575 4.360 0 40 JIAB COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)C)C(C)C 20116100 QRCBASYXIDGHMW-SKPDUNDKSA-N 468.638 4.223 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3ccccc3I)n2)cc1 20765144 MQZZWCXIQSTCPX-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786712 JLPARZYUGNOJIV-GOSISDBHSA-N 474.966 4.223 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 22517334 QENCMBOKFAIGHX-QFIPXVFZSA-N 491.451 4.185 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(F)cc3)CC2)cc1Cl 22536528 YILLBWCBCSBXCN-OAHLLOKOSA-N 468.978 4.156 0 40 JIAB CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3cc(S(C)(=O)=O)ccc3Cl)n2)cc1 23323789 VNBPACQUQLTAQW-UHFFFAOYSA-N 492.022 4.188 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc(C3CC3)nc21 23559560 OARLHQGRIGHQFH-UHFFFAOYSA-N 458.488 4.266 0 40 JIAB CN(CC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F)Cc1ccc(C(F)(F)F)cc1 24926227 VYQUSBDMTYNEQH-KRWDZBQOSA-N 459.390 4.444 0 40 JIAB CCCCOc1cccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)c1 32127519 RFRKEOLDNQYFLE-UHFFFAOYSA-N 470.620 4.439 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccc(C(=O)O)o1 33700845 JVQFVEAZROQQPT-ZDLGFXPLSA-N 482.876 4.312 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3c(Cl)cccc3Cl)C2)cc1OC 33782494 SGMLFBNMADTRBQ-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)cc3)C2)c(C)c1 33786717 FIELRUSNKBHHOG-KRWDZBQOSA-N 465.413 4.414 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 34720971 VNVSRHWSWJCTHX-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB CN(C)S(=O)(=O)c1ccc2oc(COc3ccc(C(=O)N4CCCCCC4)cc3)cc2c1 36358486 DYIIXEQGCJCYHU-UHFFFAOYSA-N 456.564 4.278 0 40 JIAB Cc1cccc(NC(=O)[C@@H]2CCCN(Cn3nc(-c4ccc(Cl)cc4)n(C)c3=S)C2)n1 40149186 PVWKMPCBEICXER-QGZVFWFLSA-N 457.003 4.283 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccccc3OC)nnc2c1-c1ccc(Br)cc1 40372539 DNRCDISQDFSWIW-UHFFFAOYSA-N 482.338 4.270 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O)c1ccccc1 44880712 LCPMLSKZQUGPJG-HSZRJFAPSA-N 460.958 4.459 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CN1CCC[C@@H]1c1ccc2c(c1)OCCO2 57270811 FOTIIWDUDVVAMR-HSZRJFAPSA-N 469.541 4.048 0 40 JIAB CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)NCCC(c1ccccc1)c1ccccc1 57322583 RLDZWJUGPOHATE-LGUFXXKBSA-N 456.542 4.045 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)c(C)c1 57491826 WXXDJAGSRCMRDQ-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)ccc1F 57494631 BDQRVEKSXLFLRE-UHFFFAOYSA-N 451.523 4.424 0 40 JIAB O=C1CCc2cc(S(=O)(=O)Nc3ccccc3SC[C@@H](O)c3ccccc3)ccc2N1 58137845 AKMPCEBKDZQETR-OAQYLSRUSA-N 454.573 4.198 0 40 JIAB O=C(c1cc(-c2ccc(Br)cc2)[nH]n1)N1CCCN(c2nc3ccccc3[nH]2)CC1 58186111 LVBKIELZCYFOMK-UHFFFAOYSA-N 465.355 4.068 0 40 JIAB CCCC(=O)Nc1ccc(OCC(O)COc2ccc(NC(=O)CCC)cc2C(C)=O)c(C(C)=O)c1 65742985 DSBONHQVMSZXNU-UHFFFAOYSA-N 498.576 4.388 0 40 JIAB in-vitro CCOc1cc(C(=O)OCC(=O)NCc2cccc(Br)c2)cc(OCC)c1OCC 67197577 OZEILZKUNJCRNU-UHFFFAOYSA-N 480.355 4.118 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)sc2cc(OC)ccc21 100821069 XESVWMMEZCJVMT-JBKGGCNYSA-N 487.647 4.139 0 40 JIAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)F)cc4)[C@@H]3C2=O)cc1 100885147 NIFZWSXERABNCS-FKBYEOEOSA-N 466.440 4.348 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)sc3c2CCC3)c(OC)c1 102324419 VXEMJIIGRZXVQO-FWSJURHISA-N 496.585 4.358 0 40 JIAB Cc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)cc1Cl 138826160 SRNGOBJNWQDTAS-GFCCVEGCSA-N 455.725 4.490 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 222922409 LTCFMAQAUASRES-IBGZPJMESA-N 482.602 4.469 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCC2 223195558 XEVUVFYIOSMSPH-SFHVURJKSA-N 456.608 4.096 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3CCCN(C)C)o2)c1 223251818 VKBSSCITRIUWEI-GOTSBHOMSA-N 464.591 4.052 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)N[C@@H]2CC(C)(C)Oc3cc(OC)ccc32)cc1 223280572 OPPOFUIXNFAOLJ-XUKJQLKWSA-N 476.529 4.486 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@@H](C)COc2ccccc2OC)cc1OC 223458194 PKICQYNAZGQXBU-SWEXZPIWSA-N 496.585 4.129 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(OC)cc1 223480117 LKZVZCAHNAHPQS-HSZRJFAPSA-N 474.623 4.079 0 40 JIAB CC[C@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 223491934 YLBCXQOJPASKNC-GOSISDBHSA-N 467.791 4.077 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccccc1OC)S(=O)(=O)c1ccccc1 224928228 BAUSZNQYRGXDHF-IBGZPJMESA-N 468.575 4.167 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)sc(=O)n3C)c2ccc(C)cc2C)cc1 225026055 NNPBIHDRFWOHQI-UHFFFAOYSA-N 495.626 4.359 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(Oc4ccccc4)cc3)S(C)(=O)=O)ccc21 225084584 WLFONUYHSOZQRW-UHFFFAOYSA-N 497.598 4.280 0 40 JIAB Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NS(C)(=O)=O 225444649 GUTZGVUGKSVBHH-MOPGFXCFSA-N 458.634 4.309 0 40 JIAB Cn1c(=O)sc2cc(S(=O)(=O)NCCSCc3c(Cl)cccc3Cl)ccc21 225674301 YMOPNGMKMCLRDT-UHFFFAOYSA-N 463.433 4.119 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccc(OC)cc2)[C@@H](C)C(=O)NC(C)C)cc1OCC 225678593 GMSLIQCTZJGTIX-FQEVSTJZSA-N 470.610 4.367 0 40 JIAB O=C(O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1cccc(Br)c1 226819437 NXRKCKNKNQRXDV-UHFFFAOYSA-N 454.733 4.439 0 40 JIAB COc1cc(-c2nc3sc(=Cc4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc(OC)c1OC 254742818 WABGNHIQSYMNBX-UHFFFAOYSA-N 495.944 4.305 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccc(F)cc1F 257216770 CVZMCFJAVDUTCL-VKIQVIDCSA-N 468.544 4.345 0 40 JIAB CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408590062 IXFVYRQGXYYVTF-UHFFFAOYSA-N 464.893 4.453 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OC 408617787 JTDATOQRTNVHNP-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccccc1C(F)(F)F 408622884 NVYGPGBRUCLSPY-UHFFFAOYSA-N 456.486 4.288 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)c3)C(=O)[C@@H]2C1 408639693 GXRZNDKWTMOGQQ-VOQZNFBZSA-N 492.959 4.453 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]2C1 408650825 BTCKHXOZRQEAGN-DJDZNOHASA-N 480.948 4.224 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408665963 ZTJFQSNHRQVMCF-PERKRYKHSA-N 450.922 4.086 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3cc(C)ccc3C(C)C)n2C)cc1 409173867 KWYXYSGETSATLC-UHFFFAOYSA-N 495.649 4.235 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2c(C)cccc2C)C3=O)cc1 409179129 PGUVPHGJZVJCSG-UHFFFAOYSA-N 471.465 4.069 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)cc1 409335253 KOXSPTRLWYIWQU-QHCPKHFHSA-N 476.554 4.458 0 40 JIAB O=C(N[C@@H]1CCc2nc(-c3ccccc3)ncc2C1)c1nn(-c2ccc(F)cc2)c2c1CCC2 614409900 XCWWSYARDWHNRS-HXUWFJFHSA-N 453.521 4.244 0 40 JIAB Cc1noc(C)c1CCC(=O)N1CCC[C@]2(CCCCc3ccccc3OCCN(C)C2=O)C1 643561320 FOSIJOLFWMPEML-HHHXNRCGSA-N 467.610 4.097 0 40 JIAB O=C1CN(C(=O)Cn2cncn2)CCCCCCOc2ccccc2Oc2ccc(Cl)cc2N1 643568681 ZTOFFGNKMZSWOJ-UHFFFAOYSA-N 483.956 4.144 0 40 JIAB CC(C)N(CCOc1ccc(CN2CCOC[C@](O)(COc3ccc(Cl)cc3)C2)cc1)C(C)C 2037931612 BLPAUCCSXHZCEI-MHZLTWQESA-N 491.072 4.480 0 40 JIAB COc1ccc(CC(=O)Nc2cccc(NC(=O)Cc3ccc(OC)c(OC)c3)c2)cc1OC 668172 RYVWKTDHHAHUFF-UHFFFAOYSA-N 464.518 4.083 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3C3CCCC3)cc2c1 927958 KFNPBQFNVNYAEB-UHFFFAOYSA-N 464.595 4.292 0 40 JIAB CCOc1ccc(-n2c(SCc3nc4ccccc4c(=O)[nH]3)nc3ccccc3c2=O)cc1 930631 VYCQQBRGFXWTED-UHFFFAOYSA-N 456.527 4.313 0 40 JIAB CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)Nc2ccccn2)cc1OC 956708 FVBFFPZEXAXQSN-HSZRJFAPSA-N 460.559 4.058 0 40 JIAB COC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OCc1ccccc1 959034 DIEDCLGSAULADL-LJQANCHMSA-N 455.312 4.082 0 40 JIAB Cn1c(SCC(=O)NCc2ccco2)nnc1-c1cccc(NC(=O)c2ccccc2Cl)c1 2200903 NRPGPKUSRABSNG-UHFFFAOYSA-N 481.965 4.389 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCCN4C(=O)c5ccccc5C4=O)n12)CCCC3 2238753 PRLLWWRKLTWGHF-UHFFFAOYSA-N 481.628 4.328 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3ccccc3c2=O)cc1 2399308 BKWNELUGZAVBSO-UHFFFAOYSA-N 453.470 4.403 0 40 JIAB Cc1cccc(C)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O 2644713 OCRTZAQYBCUMBG-UHFFFAOYSA-N 470.554 4.080 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccc(Cl)cc1 3431011 BZNGSWWLVDFRBT-UHFFFAOYSA-N 499.416 4.031 0 40 JIAB COC(=O)c1ccc(CSc2nnc3n(Cc4ccc(C)cc4)c(=O)c4ccccc4n23)o1 3492156 OPMPPEIBOYBJRG-UHFFFAOYSA-N 460.515 4.073 0 40 JIAB C[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 3510622 HTGVANFBNONMEP-KRWDZBQOSA-N 454.482 4.492 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1Cc1ccccc1 3534853 FDZBVRFPRVZBFJ-UHFFFAOYSA-N 462.531 4.032 0 40 JIAB CN(C)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1cccc(Cl)c1 6198474 PJPNCXCYPPIYAU-UHFFFAOYSA-N 472.998 4.061 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cccc(OC)c5O)c(=O)n42)c2ccccc2CC3)c1 8445223 FLPCDCPYTBEGGN-OCEWKHMESA-N 496.588 4.042 0 40 JIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 8607558 OZERQXIULYBQHK-UHFFFAOYSA-N 490.541 4.036 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1cccc(C(F)(F)F)c1 8707027 YORHLOYEEJKDBJ-GOEBONIOSA-N 458.477 4.123 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)cc1 8727007 VMSCTPHRQSNCHV-UHFFFAOYSA-N 465.557 4.158 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)c(F)c2)cc1 8810260 AYJLRBZMMDMWRO-UHFFFAOYSA-N 462.886 4.319 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1)c1cc(=O)c2ccccc2o1 9139654 KDVRZQPXQVQQEQ-UHFFFAOYSA-N 495.601 4.210 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 9192663 DNLFPZKBBDAMLR-CXUHLZMHSA-N 455.558 4.375 0 40 JIAB COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2c1 9204695 UAHGYEUOULVJMP-SJLPKXTDSA-N 470.616 4.037 0 40 JIAB CCCSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1 9207010 PGVGBCHDFFYYJA-UHFFFAOYSA-N 484.028 4.018 0 40 JIAB C[C@H](NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1)c1ccc2c(c1)OCCO2 9217366 OUGKMQYRZQRGPC-AWEZNQCLSA-N 456.593 4.006 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)c3ccc(NS(C)(=O)=O)cc3)n2Cc2ccco2)c1 9224134 SKZJINPJRNFEIG-UHFFFAOYSA-N 482.587 4.241 0 40 JIAB O=C(Nc1nnc(SCC(=O)N2CCc3ccccc32)s1)c1ccccc1C(F)(F)F 9369125 SHXIBRYFHAWAOB-UHFFFAOYSA-N 464.494 4.491 0 40 JIAB CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3C)s2)n1 9431698 FEZKQNYNCBKFCJ-UHFFFAOYSA-N 484.028 4.018 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)C1 9469523 XLROJIQHXAQPEB-QZTJIDSGSA-N 492.041 4.096 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)c1 9509726 NPCDJNLZOQEBNH-JOCHJYFZSA-N 485.993 4.090 0 40 JIAB Cn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1N1CCCC1 9609749 IMXHEFWCRIWMRL-UHFFFAOYSA-N 457.987 4.379 0 40 JIAB Nc1nc(N)nc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2C2CCCCC2)n1 9669510 XPVRUMLSKOAYHK-UHFFFAOYSA-N 451.387 4.399 0 40 JIAB C=C1c2ccccc2N=C(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)N1C 9669747 RNYKQHISOYQMCD-KRWDZBQOSA-N 470.620 4.135 0 40 JIAB COc1ccc(NC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1S(=O)(=O)N1CCCCC1 9767905 KRXPORWIBLAVMM-UHFFFAOYSA-N 471.579 4.182 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9793876 XCHQGIHOAHZODY-UHFFFAOYSA-N 499.662 4.180 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3ccc(SC)cc3)CC2)CC1 9805949 QCLVESONWIPXOO-UHFFFAOYSA-N 453.652 4.368 0 40 JIAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCCC1=CCCCC1 9831548 FBDMPASCISIHCV-UHFFFAOYSA-N 469.589 4.226 0 40 JIAB CCn1c(CSc2nnc(C)n2-c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9867142 XZDGQBRBJNIFFX-UHFFFAOYSA-N 496.662 4.412 0 40 JIAB O=C(COc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1CCc1ccccc1)N1CCCC1 9875889 QHLIUFHZXGTJQK-HHHXNRCGSA-N 455.558 4.497 0 40 JIAB Cc1ccc(NC(SCCOc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974229 KAJQBHQYHGSWCB-UHFFFAOYSA-N 459.955 4.135 0 40 JIAB COc1ccc(OC)c2sc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccccc3)nc12 10187544 IIWIFSSMHUOLTQ-UHFFFAOYSA-N 482.583 4.321 0 40 JIAB CN(C)CCN(C(=O)CCCS(=O)(=O)c1ccccc1)c1nc2ccc(Cl)cc2s1 10218182 FSORVVCSLKSMJM-UHFFFAOYSA-N 466.028 4.098 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)cc1 10335634 VUWAFVDEICMBRO-UHFFFAOYSA-N 458.967 4.245 0 40 JIAB COc1ccccc1[C@@H]1NC(=S)N(c2ccccc2OC)C(C)=C1C(=O)Nc1cc(C)on1 10355050 YSOFIIGWUKQTFJ-QFIPXVFZSA-N 464.547 4.349 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 10362152 NZTUSYMDJIZJTB-MRXNPFEDSA-N 496.029 4.062 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1C[C@H]1CCCO1 11363683 QDZBVABUXMOQNR-HXUWFJFHSA-N 451.592 4.105 0 40 JIAB COc1ccccc1COc1ccc2c(C)c(CC(=O)N3CC[C@@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 11867093 INJWYKXINWTLFR-PBBNMVCDSA-N 491.584 4.385 0 40 JIAB biogenic O=C1Nc2ccccc2CC[C@@H]1SCCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 12408905 NSBGZXZMACEYEF-NRFANRHFSA-N 459.011 4.227 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)n1-c1ccccc1 12543610 BVZVPLWFBFQGPP-UHFFFAOYSA-N 482.587 4.207 0 40 JIAB C[C@@H]1CN(C(=O)c2ccccc2NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@@H](C)O1 12771480 WPDZRMISAYYIHI-CHWSQXEVSA-N 476.904 4.409 0 40 JIAB COc1ccc(CN(C)CC(=O)N2CCc3sccc3[C@H]2c2cccs2)c(OC)c1OC 12786032 UNNIYJATMBHPFC-QFIPXVFZSA-N 472.632 4.442 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1ccc(C(C)C)cc1 12796522 HNHAKAGJNDBLEQ-UHFFFAOYSA-N 473.639 4.064 0 40 JIAB COc1ccc(C(=O)C2CCN(Cn3nc(-c4ccccc4OC)n(C)c3=S)CC2)cc1 12814010 SHWDXASEGSWVQY-UHFFFAOYSA-N 452.580 4.188 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCC(C)C)c1cccnc1 13030980 DLTJWZHQEMFILC-HHHXNRCGSA-N 484.604 4.326 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13032168 USIAKJFMCYMGDV-RUZDIDTESA-N 489.576 4.421 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)[C@H](NC(=O)c2ccc(C)cc2)C(C)C)sc(C)c1CC 13095456 UGCRHHIZCDRJJK-OAQYLSRUSA-N 488.606 4.040 0 40 JIAB CCOC(=O)c1c(NC(=O)N2CCN(Cc3ccccc3)CC2)sc2c1CC(C)(C)OC2 13607075 SDMCBHMOCNXGSX-UHFFFAOYSA-N 457.596 4.126 0 40 JIAB Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)c1 13829323 RERADCFEQMNCKV-UHFFFAOYSA-N 454.552 4.170 0 40 JIAB COC[C@@H](C)n1c(SCC(=O)N2CCS[C@@H]2c2ccccc2F)nc2ccccc2c1=O 14124232 YHQMRHMGGQNJFM-IVZQSRNASA-N 473.595 4.109 0 40 JIAB O=C(c1ccc2ncsc2c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 15933002 GGVAKHKVZOATEN-UHFFFAOYSA-N 489.928 4.115 0 40 JIAB O=C(CSc1ncccc1C(=O)NCc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)OCO2 16301373 OASLOWLARTUYOV-UHFFFAOYSA-N 489.475 4.490 0 40 JIAB CC[C@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 16778943 GZAKNEGZEJHWCX-KHYOSLBOSA-N 483.055 4.349 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)OCC(=O)Nc1ccc(N2CCCC2)cc1 16869867 DGJYNSOJTBOXAJ-NYYWCZLTSA-N 459.340 4.253 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)cc1OC 17135751 JMESPHPZZDMDBC-UHFFFAOYSA-N 483.532 4.196 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)NCc1c(C)nn(-c2ccccc2)c1C 18202625 IHJVQRQPSUBVCP-LJQANCHMSA-N 480.634 4.291 0 40 JIAB O=C(C[C@@H]1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817543 ANCUXUFIDVLXJW-QFBILLFUSA-N 458.440 4.151 0 40 JIAB Cc1ccc(C)c(N2CCN([C@H](c3cc4cc(C)cc(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1 19973150 NRUVGHLGPNGFGW-AREMUKBSSA-N 499.663 4.415 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)c1 20020990 MQXYPQQEWZZWMG-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)N[C@@H]1CCCc2ccccc21 20021669 PTNZWXNJFUPCSJ-HSZRJFAPSA-N 456.608 4.179 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)c1 20038252 JCTGIUOXLXAKOL-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1 20481209 SJLPGFVXPGVVJI-RDJZCZTQSA-N 485.433 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@H](C)Oc1ccc2ccccc2c1 20489225 IQRUKGJBXQXMLV-KRWDZBQOSA-N 454.548 4.039 0 40 JIAB CCOc1cc2c(cc1NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)O[C@H](C)C2 22959099 OZHSMARHXCSXAX-GFCCVEGCSA-N 496.372 4.062 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)c3nc(-c4ccncc4)no3)n2C[C@H]2CCCO2)cc1 23076114 MGKGHBXMZULDMM-HNAYVOBHSA-N 464.551 4.431 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2CC)cc1 23119015 ZDTNKVHAHCWCBB-UHFFFAOYSA-N 476.558 4.319 0 40 JIAB O=C(CSc1nnc(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)s1)Nc1ccccc1 23141594 WYVPWFRDHVAVPD-UHFFFAOYSA-N 497.690 4.134 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccccc4Br)CC3)n2)cc1 25057409 YCLLJVMPWBCGPO-ZHACJKMWSA-N 467.367 4.165 0 40 JIAB Cc1ccc(Cc2nn3c(SCC(=O)Nc4cc(Cl)ccc4Cl)nnc3nc2O)cc1 27300597 SBSWQWFNCIUMHS-UHFFFAOYSA-N 475.361 4.162 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3F)N(c3ccc(F)cc3F)[C@@H]2C1 32640915 SFSTYFQBAMWXHB-NVXWUHKLSA-N 491.354 4.141 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc3ccc(C(=O)Nc4ccc(C)cc4)cn23)cc1 32951560 CXYBXJBLPXPWOQ-UHFFFAOYSA-N 461.547 4.420 0 40 JIAB O=S(=O)(NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccccc1Cl 33326655 KTCLDUMKBKDUDV-QGZVFWFLSA-N 459.973 4.034 0 40 JIAB COc1cc(NC(=O)C2(N(C=O)C[C@H]3CCCN4CCCC[C@@H]34)CCCCC2)cc(OC)c1 33435678 JLPYNQCQUQSIHQ-YKSBVNFPSA-N 457.615 4.068 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4ccc(C)cc4)c(OC)c3)C2=O)o1 34721380 IDPFLVUXSUAUDI-UDWIEESQSA-N 476.485 4.055 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O 35213477 XGFJLFFOGCFRDG-VYVDHXHBSA-N 482.558 4.309 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(N3CCOCC3)cc1)CC2 35414310 QSFGWNZXMANCCS-MHZLTWQESA-N 493.629 4.188 0 40 JIAB CSc1ccc(/C=C2/SC(=O)N(CCNC(=O)CSCc3c(C)noc3C)C2=O)cc1 35684696 WTPVNIANEPEAEG-VCHYOVAHSA-N 477.633 4.099 0 40 JIAB CCOc1ccccc1CNC(=O)[C@@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 38752305 VKVHLOLCIPLORV-LJQANCHMSA-N 468.575 4.349 0 40 JIAB CCc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 57427893 VAKXAWKATRFETE-UHFFFAOYSA-N 453.951 4.128 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21 57486413 ZLIVWDQUQIKLCU-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB O=C(Nc1nnc(Cc2c[nH]c3ccccc23)s1)c1ccccc1I 59475017 BDVVUBOPPWCZPA-UHFFFAOYSA-N 460.300 4.467 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2SCc2nnnn2-c2ccccc2)CC1 62573871 FDLCQGIMDRTKBT-UHFFFAOYSA-N 498.612 4.446 0 40 JIAB COc1ccc(NC(=O)[C@@]23CCC(=O)N2c2cc(Cl)ccc2S3)cc1N1CCCC1=O 72274517 UJIFORZKUKKCEB-QFIPXVFZSA-N 457.939 4.043 0 40 JIAB Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 89651377 CQTRXUBNOUDUFT-FYJGNVAPSA-N 455.452 4.058 0 40 JIAB COc1ccc(OC)c(N/C=C2/C(=O)N(c3ccc(OC)cc3OC)C(=O)c3ccccc32)c1 101311026 VYPPSESGFJMLDB-HMMYKYKNSA-N 460.486 4.361 0 40 JIAB O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 101750084 WWZFKDBDZOMGOW-UHFFFAOYSA-N 466.419 4.375 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1 104573722 JCUVILNIXFMDDH-ZNAOMFPMSA-N 466.372 4.310 0 40 JIAB CC[C@@H](NC(=O)CN1C(=O)N[C@@]2(C[C@@H](C)CC(C)(C)C2)C1=O)c1ccc(Br)cc1 107324327 SMHWWVLHDQNFLY-WTBBCNCBSA-N 464.404 4.153 0 40 JIAB CCc1ccc(N(CC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 222674131 YGICFVWOPYMMCS-IBGZPJMESA-N 480.586 4.093 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1cccc2ccccc12)c1cc(Cl)ccc1Cl 223523611 CZGFRUDKVAPBAJ-UHFFFAOYSA-N 467.374 4.108 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CCc1ccc(OCC)c(OCC)c1 223879932 SMANHUGEMXYSPY-IBGZPJMESA-N 458.574 4.499 0 40 JIAB Cc1c(Br)cnc(NC(=S)NCc2ccc3c(c2)OCCO3)c1Br 224049109 KFPZLLBRUAISOA-UHFFFAOYSA-N 473.190 4.173 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 224290111 ZRSMUKKBHVTSJK-NRFANRHFSA-N 463.965 4.397 0 40 JIAB Cc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 224872981 CYQDIFDCJGKVPC-CYBMUJFWSA-N 450.973 4.100 0 40 JIAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Br 225544599 NJCFCZRQYKGDJN-AWEZNQCLSA-N 471.804 4.450 0 40 JIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225753941 QJCDWBBVCYGUPN-INIZCTEOSA-N 454.573 4.159 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCCCC2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012034 XRSPGWGYHABGPX-QGZVFWFLSA-N 468.627 4.061 0 40 JIAB COc1cccc(Oc2nccnc2C2CCN(C(=O)c3ccc(-c4cncnc4)nc3)CC2)c1 257294653 QVCAXMWGRKHISP-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN3C[C@H](OCc4ccccc4)[C@]4(CCCO4)C3)n2)cc1 257303066 SFQSFGCNZXODOY-OZXSUGGESA-N 479.602 4.207 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4[nH]ncc34)C2)cc1 257323096 WITDJFRFALXBJF-SFHVURJKSA-N 457.534 4.041 0 40 JIAB C[C@]12C[C@@H](c3ccccc3)N(S(=O)(=O)c3ccc(Br)cc3)[C@H]1CCCCC(=O)N2 257343090 ZRLOEDPYODXYNY-ONTIZHBOSA-N 477.424 4.402 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(-c4nc(C)cc(O)n4)c3)C2)c(C)c1 260707888 CKEHZHXKBARDJY-NRFANRHFSA-N 494.617 4.122 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)c2ccc(Cl)c(Cl)c2)cc1 408545833 ANJQJALDUFYTSZ-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1 408546799 GLQVVCUEJUOUEY-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1 408556752 JQHOZBSSFUUABY-UHFFFAOYSA-N 471.406 4.109 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)Sc2nnc(Cc3cccc4ccccc34)n2C)cc1OC 408560882 QEYDYBYZKGCKIJ-GOSISDBHSA-N 490.629 4.416 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N2CCC(Cc3ccccc3)CC2)C1 408591388 LWFJYGQASUYMML-NRFANRHFSA-N 491.053 4.231 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 408659038 VKYKXBZLECWRGO-NRFANRHFSA-N 487.508 4.084 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)cc1C 408659300 KPRKKGCSOYJCOU-OIBXWCBGSA-N 472.541 4.026 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 408667071 QAIMRUCBOLJZFD-NZILNVENSA-N 488.584 4.496 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)OC)c(OC)c3)S2)cc1 408779871 MNPGMZLEASTMCF-OAIBDCNXSA-N 462.955 4.062 0 40 JIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@H]2COc3ccccc3O2)cc1 408920618 KISPDTLIUSDAMF-OAQYLSRUSA-N 458.923 4.228 0 40 JIAB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1 408942169 FXCBZLBPHRZEMP-QKSFETHESA-N 499.592 4.174 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2cccc(C)c2)n1CC 409133822 QMOHBBAZTFDABB-KRWDZBQOSA-N 451.596 4.391 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 409134446 STSYELFEFDKTKQ-QGZVFWFLSA-N 459.575 4.499 0 40 JIAB CN1C(=O)N/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(Br)c2)C1=O 409196050 YLKSKZHXSQBBEC-OVCLIPMQSA-N 484.119 4.452 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OCC 409250868 YQBGSGPZWYECKC-YBFXNURJSA-N 472.925 4.082 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 409346728 ODZJCSMWVJXXFP-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccccc4)C3=O)c3ccccc32)o1 409391902 KFJAVIFMLVIVIA-BKUYFWCQSA-N 455.470 4.162 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@@](C(=O)O)(c2cccc(-c3cnc4ccc(Cl)cn34)n2)C1 585262970 SADOUVJURDEHSO-QHCPKHFHSA-N 456.930 4.403 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3nonc3C)Cc3ccccc31)N2CCC(C)C 643578201 QHMOKXFZFHFEPD-RPWUZVMVSA-N 495.668 4.365 0 40 JIAB NC(=O)c1c(NC(=S)NC(=O)c2cc(Br)ccc2Cl)sc2c1CCCC2 678899 BFMCVJGTSPWGNI-UHFFFAOYSA-N 472.817 4.269 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 926839 UGZIJVCCRSFTKE-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)Nc1cccc(F)c1 1340103 MPDVMTQPJPJGTA-UHFFFAOYSA-N 454.556 4.421 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl 1943894 APJSIWCKUASXLU-UHFFFAOYSA-N 450.105 4.212 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1cccs1 2058991 GCTRAHAPNUTIQW-YZIPPPLESA-N 479.410 4.167 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1 2674107 ZHJKSDQAMNNVAL-AQKHVRLOSA-N 471.550 4.073 0 40 JIAB COc1ccc(OC)c(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)c1 3231089 HNNMFWYHGQNUOH-MRXNPFEDSA-N 452.532 4.096 0 40 JIAB COc1cc(CCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC 3355451 LJXWMRGVKMULIB-UHFFFAOYSA-N 499.585 4.384 0 40 JIAB CCN(CC)CC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN(CC)CC)ccc3o2)cc1 4327191 XKVSASJQGCZUIK-UHFFFAOYSA-N 451.571 4.055 0 40 JIAB CCN(CC)CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=S)Nc1ccccc1OC 6078399 WUOQWFLBURROTO-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)cc1 6131925 DWUXJCOGGOMTGF-IBGZPJMESA-N 494.569 4.491 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1 8624848 JDCGBNCPEVJAOY-DEOSSOPVSA-N 476.581 4.451 0 40 JIAB CCCCCNC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12 8770578 HEGNSEVSAXZGTO-UHFFFAOYSA-N 461.566 4.347 0 40 JIAB Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8824257 XNPQQJSDMMZJDH-UHFFFAOYSA-N 489.450 4.301 0 40 JIAB O=C(COc1cccc2ccccc12)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1 8832605 RUFFLLCYLYAHSM-UHFFFAOYSA-N 455.514 4.413 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC2CCCC2)C(=O)[C@]31C 8918065 QXXGSMWDVORRRD-MHZLTWQESA-N 472.545 4.089 0 40 JIAB biogenic COC(=O)c1sc2ccccc2c1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928315 QWLYWOURQNSLHM-MRXNPFEDSA-N 478.979 4.133 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)COC(=O)c1ccc2ncsc2c1 8937971 DLASHXRBSMFOOH-UHFFFAOYSA-N 487.603 4.045 0 40 JIAB Cc1cc(C)nc(SCc2nc3cc(NC(=O)[C@H]4COc5ccccc5O4)ccc3n2C)n1 8992735 BWIKQELYHOTVEK-OAQYLSRUSA-N 461.547 4.051 0 40 JIAB COc1cc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(C)c3)ccc2OC)cc(OC)c1 9128949 UDILJHLJNHTKAN-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(C)C)N(C(=O)CSc3nc4cc(C)ccc4[nH]3)[C@@H]2C)cc1 9191566 XSXQUSQWWHTEHA-GCJKJVERSA-N 486.663 4.176 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1Br 9237779 NCYNRRPLGWWTMC-OALUTQOASA-N 488.411 4.372 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 9364139 UQMSZODXRLAZLX-SJORKVTESA-N 475.661 4.165 0 40 JIAB CCOc1ccc(N[C@H](C)C(=O)Nc2cccc(Cl)c2)cc1S(=O)(=O)N(CC)CC 9366184 UTTBWRBEBPZKTI-OAHLLOKOSA-N 453.992 4.208 0 40 JIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)cc1 9375968 BGVHMTNBPANVKW-UHFFFAOYSA-N 462.571 4.470 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccccc3N(C)S(=O)(=O)c3ccccc3)CC2)c1C 9427002 STCVUGOUZBDXGM-UHFFFAOYSA-N 463.603 4.091 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)NCc1ccc(Cl)cc1Cl 9540444 HGVXHTSEQZMCKT-MRXNPFEDSA-N 452.319 4.297 0 40 JIAB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9549064 VOMAYUSAQMFWMZ-NSHDSACASA-N 473.649 4.034 0 40 JIAB COc1ccc(CNC(=O)c2cn(Cc3ccccc3)cc3c(=O)n(-c4ccccc4)nc2-3)cc1 9661632 BGQMQTXIUWOLRQ-UHFFFAOYSA-N 464.525 4.126 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1F 9813790 VBOOYUCJYFZHQE-UHFFFAOYSA-N 495.370 4.371 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1NS(C)(=O)=O 10369851 BILYGIMBELFSTG-KRWDZBQOSA-N 451.548 4.110 0 40 JIAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)NC3c4ccccc4-c4ccccc43)C2=O)cc1 11010317 CDELIFNVISKNIH-MUUNZHRXSA-N 453.542 4.292 0 40 JIAB Cc1cc(=O)oc2cc(O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)ccc12 11482502 GHNZJCLURIOBRT-OAHLLOKOSA-N 476.451 4.363 0 40 JIAB CCc1ccc(CN(Cc2ccco2)c2cnc(S(C)(=O)=O)nc2C(=O)Nc2ccccc2)cc1 11917004 WTGUYIHVRZEPPK-UHFFFAOYSA-N 490.585 4.495 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12465824 ORBZLGTZXQISKO-HRNNMHKYSA-N 478.589 4.024 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)NC(=O)c2ccccc2)n1-c1ccccc1 12533998 LVPRURBXRAJNCH-UHFFFAOYSA-N 458.543 4.203 0 40 JIAB O=C(c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1)N1CCOCC1 12565907 BXFOOMVHLJLEET-UHFFFAOYSA-N 470.978 4.208 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2)cc1 12691164 RQIUVPCPXLGYNU-FQEVSTJZSA-N 483.659 4.412 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](Cc2nc3ccccc3n2C)c2ccccc2)c1 12771127 QXYNLDADBVOAQP-QFIPXVFZSA-N 497.020 4.191 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Br)cc2F)cc1 12773133 RZWAXBMLCBHMSQ-GOSISDBHSA-N 455.349 4.079 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)NC(=O)NC12CC3CC(CC(C3)C1)C2 12779496 PBGDQVRZZVYPQG-UHFFFAOYSA-N 480.634 4.398 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCc1cccc(Cl)c1 12790527 HQSPAVHGONDLMW-UHFFFAOYSA-N 456.951 4.030 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 12805525 NGUOFFCLYVTEFZ-OBHPCNEJSA-N 492.523 4.435 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccccc1C)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024320 UZFGTWMTLOAHIC-VWLOTQADSA-N 473.577 4.408 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)N4CC(=O)Nc5ccccc54)n3C)cc2C1 13114700 ZWUYSCVYXKKKCI-AWEZNQCLSA-N 467.620 4.136 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)C1=O 13118128 XHMYKCKYULAVOM-HHHXNRCGSA-N 470.529 4.043 0 40 JIAB COCCn1c(S[C@@H](C)C(=O)Nc2ccccc2C(=O)c2ccccc2)nc2ccccc2c1=O 13137762 HAEONEMEDYTMMT-SFHVURJKSA-N 487.581 4.393 0 40 JIAB COc1cccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)c1OC 13503826 SKXNMMUPXCPHHN-XMMPIXPASA-N 462.598 4.107 0 40 JIAB CC(=O)c1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2cccs2)c1 13506782 LHODKWXNOHFYQA-DEOSSOPVSA-N 493.585 4.107 0 40 JIAB CCCNC(=O)COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 13585442 OXGGXXREMUGCHD-UHFFFAOYSA-N 452.576 4.296 0 40 JIAB Cc1cc(O)c(C2=Nc3c(C(=O)Nc4ccc(F)cc4)cnn3[C@H](c3ccc(O)cc3)C2)c(=O)o1 13607399 QRRLCRVNEGCRGW-FQEVSTJZSA-N 474.448 4.061 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1C 13647806 UNEKVMPZQZXPKY-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB COc1ccc(C(=O)c2oc3cc(NC(=O)Cn4cnc5ccccc5c4=O)ccc3c2C)cc1 13732322 RHBKJIWWDMTBMZ-UHFFFAOYSA-N 467.481 4.329 0 40 JIAB COc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Br)cc3)c2C)cc1OC 14224414 GAGWWZQJXHUODI-UHFFFAOYSA-N 480.384 4.129 0 40 JIAB Cc1c(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cccc1-c1nn2c(C)nnc2s1 14269330 CXZHQKUJHXNBAV-UHFFFAOYSA-N 456.984 4.179 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1 15390676 OICYEWPHNJTAIU-UHFFFAOYSA-N 484.556 4.425 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3sc(COc4ccc(C)cc4)nc3C)CC2)cc1 18121402 YWPBHRXMSPJFCH-UHFFFAOYSA-N 481.618 4.184 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccc(F)cc2)cc1 20236144 IATQUYQLMWHOJJ-UHFFFAOYSA-N 458.580 4.238 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 20492510 IFNDFJTYVVPDHE-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1Cl 20560396 WQLXALHCDICXME-UHFFFAOYSA-N 463.973 4.091 0 40 JIAB Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21533231 AJXOUUDPHBHTKN-UHFFFAOYSA-N 490.555 4.459 0 40 JIAB COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1 23119075 NJIHUHVHQWTPQV-OAQYLSRUSA-N 481.501 4.252 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(F)cc3F)c12 23128240 IEXIBJULFKCHFZ-KRWDZBQOSA-N 482.512 4.297 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3ccc(F)cc3Cl)nc2c1 23598567 XPJIPVFWUHMXMH-MRXNPFEDSA-N 462.930 4.447 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H](CN(C)C)c3ccccc3)cc2)cc1C 24928756 INRKFLAJOCJQEK-XMMPIXPASA-N 451.592 4.137 0 40 JIAB COc1cc(/C=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OCc1ccccc1 26533924 ASKNRHICSNLNJD-HYARGMPZSA-N 459.502 4.092 0 40 JIAB Cc1ccc(C(=O)NCc2cccc(CN3CCCC3=O)c2)cc1NC(=O)c1ccccc1F 32249492 OYRUSLUBNCJUIP-UHFFFAOYSA-N 459.521 4.439 0 40 JIAB COc1cccc(CNC(=O)COc2ccc(-c3nc(-c4ccc(C)cc4)no3)cc2)c1OC 32578982 ZTUWQACNVSSKSU-UHFFFAOYSA-N 459.502 4.424 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccc(OC)cc1)C(C)C 33658636 GVYLJHDWDJGBSN-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 35681488 DRDJKERQFQRPAF-UHFFFAOYSA-N 461.301 4.358 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1 36357951 QEAPVCCCWVCHIN-JOCHJYFZSA-N 454.958 4.364 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3cccc(OC)c3)c(N3CCN(c4cccc(C)c4C)CC3)nc2c1 56903386 PPWDVNJOXXIHFH-UHFFFAOYSA-N 498.583 4.124 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1cccc(CN2CCO[C@@H](C)C2)c1 58144986 REOLFDWVLFLRTR-SFHVURJKSA-N 452.986 4.044 0 40 JIAB COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(NC4CCCCC4)cc3)CC2=O)cc1OC 58166149 VVGBSSCFRCPIEH-HXUWFJFHSA-N 465.594 4.478 0 40 JIAB Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 58192200 ZYIRIGWYSHWESQ-UHFFFAOYSA-N 476.606 4.031 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1)NCc1ccc2c(c1)OCO2 67207975 WIVYTCAXKWQHPW-UHFFFAOYSA-N 486.406 4.149 0 40 JIAB CCc1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(Cl)c5)no4)cccn3c2=O)c1 67219406 CNVLZYJJACXGDE-UHFFFAOYSA-N 474.908 4.068 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@@H]1CCCc2ccccc21 80357732 VESLCLUEDPOBHS-YPAAYVHUSA-N 479.621 4.380 0 40 JIAB biogenic O=C(NCc1cccc(CN2CCOCC2)c1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cccc(Cl)c1 84367293 QAXIKXPTPBMDTE-HRNNMHKYSA-N 496.051 4.262 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1 89365464 OOJCYEXWOJDGKB-UHFFFAOYSA-N 484.021 4.123 0 40 JIAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1)c1ccc[n+]([O-])c1 95946578 LWKQTBFKNREFQC-INASCHDVSA-N 467.525 4.300 0 40 JIAB O=C(CSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 97674616 ILMPYHAHBREHNK-GZTJUZNOSA-N 473.576 4.380 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 101164488 OMVDDJCIMLLNGX-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)ccc2OC)Cc2ccccc2)cc1Cl 108246808 FVSCOEUECKPDPE-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CC[C@@H](C)Oc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC 197674683 DHGCOZXSCRVHDL-OTWJJXBCSA-N 459.365 4.405 0 40 JIAB O=C(O)[C@H]1[C@@H]2C[C@H]([C@H]1C(=O)O)[C@@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 221818388 LSPDXZBVBRMBPH-WEJHEENBSA-N 454.948 4.116 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(OC)cc1 222715347 RVFMPVGUDLVRBL-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 222826218 SFPOIFDYECVZFI-QHCPKHFHSA-N 473.573 4.141 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSC2CCCC2)cc1C(=O)N1CCC(C)CC1 222869895 QLENHNPVLIRWNU-UHFFFAOYSA-N 456.699 4.235 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223020872 RLBQSPTYBYDPPB-VQTJNVASSA-N 457.397 4.254 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 223202871 LAXOWITVOOBZSS-IRXDYDNUSA-N 477.399 4.169 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 223593142 AOOJRFAWZVYLQR-JWGURIENSA-N 459.502 4.133 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(Cl)cc2)c2ccc(C)cc2)cc1 223737567 KOHKARFGXXMFSB-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 223848442 CVGJYNLCAWDYDG-LJQANCHMSA-N 462.612 4.232 0 40 JIAB Cc1cccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 223915541 STOCKGTVTMMGAO-NRFANRHFSA-N 482.602 4.445 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2Cc2cccnc2)N1c1ccc(N2CCOCC2)cc1 223926773 TUWIBTIHJNOFOV-RRPNLBNLSA-N 496.640 4.340 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223968714 UDDAQWRXSJOEAV-HNNXBMFYSA-N 452.979 4.274 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1 224343902 IHNMLXPOTJIMDT-HXUWFJFHSA-N 467.031 4.334 0 40 JIAB CCCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)s1 224665511 ACMCYQGKVVJDNP-UHFFFAOYSA-N 454.624 4.179 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1)c1ccccc1F 224754504 PNIVFQIXMJAOJO-UHFFFAOYSA-N 476.957 4.254 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O 224858357 NYPCDVATTCOFKE-NRFANRHFSA-N 474.623 4.277 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225031176 CIQFFYSYPUVIKC-PMACEKPBSA-N 457.574 4.440 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225605213 VSMLOTJUHCRWFV-UZUQRXQVSA-N 477.001 4.458 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccccc3F)n[nH]2)C[C@@H]1Oc1ccc(F)cc1 257233356 GOXWPVYQLSIVED-UKILVPOCSA-N 455.505 4.426 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1C 260838905 DXOTZMBKZBFZDA-MRXNPFEDSA-N 476.649 4.240 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@H]1CCCO1)Nc1ccccc1 260852725 ZEJVKKWKAGSITP-ZPZUNKDASA-N 475.618 4.063 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(C)cccc2C)CC1 408558375 RAEPEWBKVIGLNC-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB O=C(Nc1ccc(F)cc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 408597670 VSROEIUGTJKZIW-FQEVSTJZSA-N 495.345 4.256 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)CCc1ccccc1)Cc1ccccc1 408602679 AKMFMKVYQMFFFG-JOCHJYFZSA-N 480.630 4.332 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1C 408646379 IUBCLBOIOYWXRZ-SXEUTSFESA-N 488.971 4.250 0 40 JIAB COc1ccccc1C(=O)N1CCC2(CCCCc3ccccc3O[C@H](C)C(=O)NC2)CC1 643565015 QPDOYRQZVKKFDP-HXUWFJFHSA-N 450.579 4.228 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c2cc1C 910612 GCKFYSFKVGSHSY-SANMLTNESA-N 480.547 4.471 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)nc(C)n1 913098 BJZOCAGEIWIPAJ-YJBOKZPZSA-N 469.394 4.424 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 2083764 SRYQFRWLLITXMF-CVGPFBNFSA-N 464.562 4.061 0 40 JIAB CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(Cl)c2)cc1 2653616 IMLDRONZFSNJLW-UHFFFAOYSA-N 457.939 4.095 0 40 JIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(Cc4ccccc4)CC3)c2c1 2694053 NNCRHLSPNKLMRE-UHFFFAOYSA-N 473.598 4.398 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccccc3c3nc(CCN4CCCCC4)nn23)c1 2968887 NNBFFQHRHHXTJA-UHFFFAOYSA-N 476.606 4.045 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)OCc2nc3ccccc3s2)c1 3379714 KETOJAXRYSVCIX-UHFFFAOYSA-N 469.382 4.103 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OC 3656479 WYCPJIWFKLYOJP-OPAMFIHVSA-N 453.466 4.064 0 40 JIAB CCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C 6878236 UNWZPQQFRCLQDE-UHFFFAOYSA-N 453.490 4.469 0 40 JIAB O=C(Nc1c(C(=O)N2CCN(c3ccccc3)CC2)cnn1-c1ccccc1Cl)c1ccco1 8396911 KDRHOUIRAGWQOL-UHFFFAOYSA-N 475.936 4.333 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccccc2)n1C 8438182 UHGZAYNRRYLJAT-CQSZACIVSA-N 488.411 4.108 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(F)cc2)c2ccccc21 8595261 KHQYZMWWVYJHCJ-RUZDIDTESA-N 461.518 4.052 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 8772307 YGLKOPHOIGYKLC-VXKWHMMOSA-N 463.622 4.249 0 40 JIAB COc1ccccc1NC(=O)Cc1csc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1 8850127 PYVGGIRJRJOJMG-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl 8916947 GDBMJENJCWJPPD-UHFFFAOYSA-N 455.845 4.375 0 40 JIAB CCOc1ccccc1N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2C)CC1 9096847 CRVSMAANOMFFMP-UHFFFAOYSA-N 497.592 4.296 0 40 JIAB COC(=O)C1=NN(c2ccc(C)cc2)[C@]2(S1)SC(C(=O)OC)=C(C)N2c1ccccc1 9111582 VKLRHCNIBLUVJK-QFIPXVFZSA-N 455.561 4.304 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(I)c2)o1 9198584 VKEYNFAULBRJBO-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)N2CC(=O)Nc3ccccc32)n1-c1ccccc1 9207912 ZBNHWTLVIZEUJQ-MRXNPFEDSA-N 459.531 4.302 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1Cl 9238617 FFWFZKAVOBIJJC-IRXDYDNUSA-N 494.802 4.409 0 40 JIAB Cc1c(C)n(Cc2ccco2)c2ncn3nc([C@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 9306824 QZJMSCUBAFMPQT-NRFANRHFSA-N 468.517 4.330 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1ccc(OC)cc1 9390864 KFWIBOFFTMIVLS-BTVKBFDZSA-N 498.649 4.152 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc3c(c2)nc(CCn2ccccc2=O)n3C)c1 9410848 QHUVJDIYQXTIAY-UHFFFAOYSA-N 458.562 4.427 0 40 JIAB CN1C(=O)/C(=C2/C[C@H](c3ccc(Br)cc3)Sc3ccccc3N2)C(=O)NC1=S 9420414 KZIOHMZRDRMDBA-DXFLKOCDSA-N 474.405 4.225 0 40 JIAB Cc1cc(-c2nnc(SCC(=O)N3c4ccccc4Sc4ccc(Cl)cc43)n2N)[nH]n1 9450814 JBHOXCKGNKUYMT-UHFFFAOYSA-N 469.983 4.265 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CN2CC=C(c3ccccc3)CC2)c1 9493760 PRNMJZNNRZMERO-UHFFFAOYSA-N 461.587 4.240 0 40 JIAB COc1cc([C@H]2CC(c3cccs3)=NN2C(=O)Cn2nnc3ccccc32)ccc1OC(F)F 9589420 QFLWAAMZYMPOJF-GOSISDBHSA-N 483.500 4.481 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C)cc3C)nc3c(c2=O)SCC3)cc1OC 9603055 TUXZGSQXGMYBOO-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@H](C)C(=O)Nc1ccc2ccccc2c1 9727254 KQTFKRNKXSLRMV-QGZVFWFLSA-N 451.596 4.473 0 40 JIAB COc1cccc2cc(C(=O)C[C@@]3(O)C(=O)N(Cc4ccccc4C)c4ccccc43)c(=O)oc12 9731522 FBZPHXJLZDWGJR-NDEPHWFRSA-N 469.493 4.117 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)c(C)c1 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4.272 0 40 JIAB CN(C)[C@H](CNC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccco1 12526397 NRSUJRVPANADNJ-LJQANCHMSA-N 481.496 4.132 0 40 JIAB CCOC(=O)c1cc(Cl)c(OCC(=O)N[C@H](c2ccccc2)c2nccn2C)c(Cl)c1 12535248 KXOMPTXOBPLMTH-LJQANCHMSA-N 462.333 4.188 0 40 JIAB O=C(OCCN1C(=O)c2ccccc2C1=O)c1ccccc1CSc1nc2ccccc2[nH]1 12551346 ZHEFAPNQCNDFRY-UHFFFAOYSA-N 457.511 4.308 0 40 JIAB COc1cccc(Cn2nc(C)c(/C=C/C(=O)N(C)Cc3ccccc3N3CCOCC3)c2Cl)c1 12554510 UYCYEHOUHUHOFE-VAWYXSNFSA-N 495.023 4.410 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)cc1 12585448 QTTWMNPOELBHHA-UHFFFAOYSA-N 471.966 4.160 0 40 JIAB COc1ccc(C)cc1NC(=O)CNC(=O)CSc1nccn1-c1ccc(C(C)C)cc1 12603332 CZPHGVJTKBGHGR-UHFFFAOYSA-N 452.580 4.160 0 40 JIAB CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1I 12654482 SBYBHJLKUCSSMX-UHFFFAOYSA-N 493.301 4.021 0 40 JIAB Cc1cccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)c1NC(=O)c1ccco1 12839643 IZIBCPSYJUATNP-UHFFFAOYSA-N 489.528 4.308 0 40 JIAB CCOC(=O)Cc1nnc(SCc2nc(-c3cccc(Cl)c3)no2)n1Cc1ccccc1 12927566 IJJIRZWQCIFALU-UHFFFAOYSA-N 469.954 4.428 0 40 JIAB CC1=C2C(=NC(=O)[C@@H](NC(=O)c3ccccc3)[C@@H]2c2ccc(C)cc2)N(c2ccc(C)cc2)N1 13038488 OXMKRSUKSZAAHI-RPBOFIJWSA-N 450.542 4.423 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)Nc2cc(C(C)C)no2)c1 13062421 BWADWNNKLDRKFB-UHFFFAOYSA-N 483.546 4.333 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3cc(C)sc3C)nc2c1 13148539 RHHHRSFSJJDJDR-INIZCTEOSA-N 472.588 4.015 0 40 JIAB Cc1nc(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)sc2n1 13399381 OAZZGTQYROFXQT-QGZVFWFLSA-N 454.577 4.002 0 40 JIAB O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 13684360 FWKWLFXBWAHSML-AWEZNQCLSA-N 467.747 4.029 0 40 JIAB Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(C)c1Cl 13980132 GKANRYUFOUITJR-UHFFFAOYSA-N 451.957 4.232 0 40 JIAB CN1CCN(c2ccc(CNC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc34)cn2)CC1 14075838 JDLSJOOOGBCPNB-UHFFFAOYSA-N 455.537 4.118 0 40 JIAB COCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)Nc2ccccc2OC)=C1C 14184646 IBUZHGWLHJHVDF-FQEVSTJZSA-N 463.456 4.339 0 40 JIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c1 14271820 HIYZVUVLLSYQKA-UHFFFAOYSA-N 461.031 4.253 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cc(Cl)ccc1Cl 15153493 LHCIRGBMNSIHTM-AWEZNQCLSA-N 485.389 4.352 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)c4cccc(F)c4)cc3)nc2s1 15771894 WDDVVBDZWRGHEY-UHFFFAOYSA-N 480.521 4.242 0 40 JIAB Cc1cc2nc(COC(=O)c3ccccc3NC(=O)c3cccc4ccccc34)cc(=O)n2o1 15772354 BWBRBEHNEDCDTC-UHFFFAOYSA-N 453.454 4.358 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1 16141985 HGXODQDZMBAULY-QHCPKHFHSA-N 478.561 4.128 0 40 JIAB COc1ccccc1-n1ncc2c(O)nc(SCC(=O)Nc3cccc4ccccc34)nc21 16974308 UWYSLZYYIRCQPK-UHFFFAOYSA-N 457.515 4.414 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)ccc2OC)cc1 17252370 DZCMDVRMNUVGAW-UHFFFAOYSA-N 466.519 4.200 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1 17369810 JRKYRBXOJVXTRB-IBGZPJMESA-N 452.960 4.310 0 40 JIAB O=C(Nc1ccc(F)c(C(F)(F)F)c1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 19931164 MKTPLUDAFXQNFD-FQEVSTJZSA-N 466.456 4.373 0 40 JIAB CC[C@@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 20107831 BWTKTFQPQAIELL-JOCHJYFZSA-N 462.531 4.227 0 40 JIAB CCCOc1ccc(/C=C2/SC(=O)N(CN3CCN(c4ccccc4)CC3)C2=O)cc1OC 20266120 FQQRXKLJQVEJRF-HAVVHWLPSA-N 467.591 4.300 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CSc3ccccc3)cc2)Oc2ccccc21 20455959 PMOHAIUNWIMNSE-QFIPXVFZSA-N 454.573 4.145 0 40 JIAB Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4ccc5c(c4)OCCO5)nc-3c3cc(F)ccc32)c1 20937061 KJKYBUKYSLSLAL-UHFFFAOYSA-N 498.514 4.209 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(-c2ccncc2)nc2ccccc12 21006322 CDUGFGBSISITRK-UHFFFAOYSA-N 474.542 4.039 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1C 22268311 HRJRWUTXEHPCCR-QFIPXVFZSA-N 456.539 4.061 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1OC 22428493 LQQGTAZYADMVDX-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB COc1ccc(NC(=O)Cn2nc(NC(C)C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2N)cc1 23125521 MLTNMIZJKFUDHF-UHFFFAOYSA-N 481.944 4.303 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1CN1CCN(Cc2ccc(Cl)s2)CC1 23257523 OZNPDCQKRVJWSQ-SANMLTNESA-N 495.048 4.167 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3cccnc3)n1Cc1ccccc1)OCO2 23534451 HMYWMDMRDPOKJG-UHFFFAOYSA-N 487.541 4.051 0 40 JIAB COc1ccc(Cl)cc1CN(C)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 23955652 KYSXHFOLUSJJPS-SANMLTNESA-N 463.965 4.428 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NCCc4ccc5c(c4)OCCO5)c23)C1 25460813 HAMHIEWUIKDWFY-QGZVFWFLSA-N 480.634 4.074 0 40 JIAB O=C(NCc1cn(Cc2ccccc2)nc1-c1ccccc1)[C@@H]1CCCN1C(=O)c1ccco1 25514703 BZCKGJPHJYCGQE-QHCPKHFHSA-N 454.530 4.112 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@@H]1c1cccnc1 28249907 FWHSQJDJHWZDLR-BCCVMWATSA-N 471.557 4.016 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)cc1 30556405 HQGJTNXTDUYIJT-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB C[C@H](C(=O)Nc1ccc(Cl)cc1Cl)N1CCN(Cc2nc(-c3ccccc3)no2)CC1 30590626 OYWFUVUICQCCFI-OAHLLOKOSA-N 460.365 4.188 0 40 JIAB CC(C)C(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 32125157 CIHFDZGARLTHEK-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)s1)c1ccco1 32371498 DTZYHPZVSMZDMO-UHFFFAOYSA-N 497.964 4.255 0 40 JIAB O=C(COC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)c[nH]1)Nc1c(Cl)cccc1Cl 32933244 OQZSDFVKEMDYOB-UHFFFAOYSA-N 486.308 4.057 0 40 JIAB CC(C)Cn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(SCc3ccccc3F)nnc12 33256678 HYMVSWTXFNOMHX-UHFFFAOYSA-N 467.570 4.270 0 40 JIAB COCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cc(OC)ccc3OC)nc21 36614331 WZIGZYAEOPLHIG-UHFFFAOYSA-N 455.458 4.194 0 40 JIAB CCN(C(=O)CSc1nnc2c3cc(-c4ccc(OC)cc4)nn3ccn12)c1ccccc1 38486999 NRPSVMBKAQGAHH-UHFFFAOYSA-N 458.547 4.198 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 41089795 FHFQBBGIIOPHNF-KRWDZBQOSA-N 495.967 4.419 0 40 JIAB CCCN1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)sc2C1 56928510 CDGQBOGSWKXIRY-UHFFFAOYSA-N 492.711 4.466 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCCC2)c1 58230959 ZNSRMRMMRSYGMG-UHFFFAOYSA-N 452.580 4.164 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1ccc(F)cc1F 67318530 ZUYQWLAIWWKEQF-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB Cc1cc(NC(=O)c2nnn(CC(=O)Nc3cccc(Cl)c3)c2C)ccc1Br 67322284 HIIIDLUUMYNZCH-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB COc1ccc(CCNC(=O)CCn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)cc1 85876213 VJFYZRAYNKMYST-UHFFFAOYSA-N 492.579 4.332 0 40 JIAB biogenic COc1cc(C(=O)NCC(=O)N[C@H](c2ccc(C(C)(C)C)cc2)C(C)C)cc(OC)c1OC 95957244 QVIMXMITLHEOMH-QHCPKHFHSA-N 456.583 4.253 0 40 JIAB COC(=O)C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116048 TUJUSBIXUUGVQK-QGZVFWFLSA-N 483.476 4.408 0 40 JIAB biogenic C[C@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 100164781 QRTCHJIMWRYDOL-RNHSVQDQSA-N 489.934 4.019 0 40 JIAB COc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc1)n2C 100852842 AXWQTCXNLMHRBZ-OCOZRVBESA-N 489.663 4.292 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O 102087388 YMGZLYJZDNKBBY-RGBOINFLSA-N 479.374 4.114 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H](C)CCc2ccccc2)C1 103394473 WGTUZGNYSAMBBQ-QUCCMNQESA-N 479.042 4.277 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3sc4nc(C)cc(C(F)(F)F)c4c3N)CC2)cc1 215757593 HUYROHANBQFVSP-UHFFFAOYSA-N 462.497 4.371 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)c1 224395315 QZBFBNHCAQWYGY-UHFFFAOYSA-N 496.629 4.340 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCCO2 224589610 GWXOXMHMDPVIHM-HSZRJFAPSA-N 452.595 4.278 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(CC)cc2)cc1)S(C)(=O)=O 224701258 NEKAYCOFSZAAFJ-UHFFFAOYSA-N 496.629 4.423 0 40 JIAB C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 224990691 GENQXJLNQZCHJC-FQEVSTJZSA-N 495.601 4.109 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 225124124 PODQZAUVPJNHFE-NRFANRHFSA-N 461.400 4.470 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 225478739 IVKYIGVSICVGPQ-XMMPIXPASA-N 458.624 4.308 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1 226048531 YJPAZTNXRJPSSE-QGZVFWFLSA-N 495.439 4.368 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)cc1 226067051 ITFCKQHABPIKSX-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB COCCOc1ccc(C(=O)N2[C@H](c3ccc(F)cc3)C[C@]3(C)NC(=O)CCCC[C@H]23)cc1 257200514 ADQJZGHUCXXSHV-FXSPECFOSA-N 454.542 4.256 0 40 JIAB CNc1cc(Nc2nccc([C@H]3CCCN(C(=O)c4[nH]c5ccc(F)cc5c4C)C3)n2)ncn1 257282546 OUEVLPCWYCEBDE-HNNXBMFYSA-N 460.517 4.001 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)c4cccc(OCC(=O)O)c4)CC[C@@H]3O[C@H]21 257294095 QSJYNUDMGYUELW-OPQSODGTSA-N 495.572 4.328 0 40 JIAB O=C(c1cccc(-c2cncnc2)n1)N1CCC[C@]2(CC1)CN(c1ccc(Cl)cc1)C(=O)O2 257309542 UBIJEEFYDAIKLB-DEOSSOPVSA-N 463.925 4.214 0 40 JIAB CC(=O)c1c(C)nn(CC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c1C 257329678 XKZJPFCTLUQWGS-FQEVSTJZSA-N 495.027 4.285 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(C)c(C)c3)Oc3cc(C)ccc32)cc1 260848622 NZPULIOKAHPZDR-AREMUKBSSA-N 494.613 4.072 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)cc2)cc1Cl 408562247 YMIQAXGMTDWXDE-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)c2ccc(C(C)C)cc2)cc1 408619036 LHUXCRHQCQBCOJ-UHFFFAOYSA-N 477.586 4.299 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408660440 PZGTZOCHLQMLMV-CUCGMCCESA-N 497.422 4.417 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)Nn4c(C)ccc4C)cc3)CC2=O)cc1Cl 408680004 FUEXMWRPZZMACZ-IBGZPJMESA-N 464.953 4.442 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCC1)c1cc(Cl)ccc1Cl 408702481 GVBJITCOFXJQBV-UHFFFAOYSA-N 498.432 4.414 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1cccc(C)c1 409188541 CVIYHIPAOTWOIR-LICLKQGHSA-N 492.313 4.100 0 40 JIAB CC(C)COC(=O)CN1C(=O)S/C(=C/c2ccc(OCCOc3ccccc3)cc2)C1=O 409201364 MCQKMNZNHKESLD-KGENOOAVSA-N 455.532 4.380 0 40 JIAB COc1ccc(CN2CCC[C@@](O)(COc3cc(C)ccc3Cl)C2)cc1OCCn1cccn1 585270645 HOKQMAUSPOFHPA-SANMLTNESA-N 486.012 4.338 0 40 JIAB CN(C)CCOc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 585274517 ZLNYBCGXRDEEKB-UHFFFAOYSA-N 453.410 4.340 0 40 JIAB O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCN(c2nccs2)CC1 586813317 HGANVKOEDVGGNC-XWGVYQGASA-N 474.630 4.418 0 40 JIAB COc1ccc2c(c1)CCCN(C(=O)CCSCCC(=O)N1CCCc3cc(OC)ccc3C1)C2 609231871 DXIIATVMVUCEGZ-UHFFFAOYSA-N 496.673 4.467 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CCCn3ccnc3)Cc3ccccc31)N2CC1CC1 643577468 LYWCWVWYUXZWRJ-FTJBHMTQSA-N 477.653 4.082 0 40 JIAB CN1C(=O)CCC[C@]12CN(C(=O)c1cccc(Oc3ncccn3)c1)C[C@H]2c1ccc(F)cc1 1848355832 YFCCQOPRLZCETE-BKMJKUGQSA-N 460.509 4.029 0 40 JIAB O=C(Cc1cccc2ccccc12)NN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 825763 SVUYQJYCFGZORO-XQOSCOKLSA-N 458.517 4.306 0 40 JIAB COc1ccccc1Cn1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21 2408503 AZASMNPENCCSFG-UHFFFAOYSA-N 458.543 4.365 0 40 JIAB CC(C)(CC(=O)N1CCC(Cc2ccccc2)CC1)CC1=Nc2ccccc2S(=O)(=O)N1 2960167 GGHOYUFXBWUHFA-UHFFFAOYSA-N 453.608 4.296 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2cc(NC(C)=O)ccc2OC)sc2c1CC[C@H](C)C2 3375071 HLRPWGVIBJECON-KBPBESRZSA-N 473.595 4.456 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(CCCN(C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6193487 GPFNYLDHIWEACC-UHFFFAOYSA-N 480.634 4.082 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)c(=O)[nH]c2c1 6301398 LUIGOZFRTFJAQZ-UHFFFAOYSA-N 454.615 4.112 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc4ccccc34)cc2)n1 8442277 VEUSLKRJKRAJPC-UHFFFAOYSA-N 462.531 4.065 0 40 JIAB O=C1c2ccccc2S(=O)(=O)N1CCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 8896402 GBMOTBXOANFFDF-UHFFFAOYSA-N 498.536 4.149 0 40 JIAB C[C@H](Sc1nnc(-c2cc3c(s2)CC[C@@H](C)C3)o1)C(=O)NCc1ccc2c(c1)OCO2 8966071 TTXITYDRWIVJLB-OLZOCXBDSA-N 457.577 4.449 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 9094897 SVMHAWOMXSMBEI-NRFANRHFSA-N 458.967 4.185 0 40 JIAB CCCCn1c(N)c(N(Cc2ccco2)C(=O)c2oc3c(Cl)cccc3c2C)c(=O)[nH]c1=O 9126304 BLMVYXJWNVPASK-UHFFFAOYSA-N 470.913 4.067 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(N4CCCC4=O)cc3)ccc2C)c1 9220140 OIYCGHVZTVAPEA-UHFFFAOYSA-N 477.586 4.412 0 40 JIAB CCOc1ccc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9238608 DHGNVWSYIUZBKK-OALUTQOASA-N 459.959 4.045 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9378331 XHHIYUSRWDWMEZ-PMACEKPBSA-N 474.586 4.403 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(F)c(F)c3)scc12 9381416 RDRCIRRJABJHCD-UHFFFAOYSA-N 469.469 4.463 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 9386457 PXPDPTHFCFGIDL-IFMALSPDSA-N 474.542 4.466 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C(=O)OC)C1 9639152 MGVRMMDXNBAXHZ-UHFFFAOYSA-N 487.361 4.374 0 40 JIAB CCc1ccccc1Nc1nc(N)nc(COC(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1 9639233 IPQXUEQFRZNFAR-UHFFFAOYSA-N 494.983 4.009 0 40 JIAB COc1ccc(C(=O)Nc2nc(CC(=O)Nc3ccc(OC(F)(F)F)cc3)cs2)cc1OC 9659181 VLJDOGOGDWHNIT-UHFFFAOYSA-N 481.452 4.492 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 9713699 FEVRNJFDWJIECX-QFBILLFUSA-N 450.564 4.450 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccccc2)cc1 9763616 SYWVRXWFFDALSG-QHCPKHFHSA-N 459.571 4.222 0 40 JIAB COc1cc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)ccc1OC(F)F 9990429 XFLPHPMOJHOEJG-XVNBXDOJSA-N 473.472 4.203 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)c(NC(=O)Cn2nnc3ccccc32)c1 10026339 APEDKBHQVHVFNO-UHFFFAOYSA-N 497.552 4.032 0 40 JIAB COc1ccccc1N(CC(=O)Nc1cc(F)cc(F)c1)S(=O)(=O)/C=C/c1ccccc1 10849198 VEDXAKGAWAQXMH-VAWYXSNFSA-N 458.486 4.419 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)no2)cc1F 11916910 OSOKWOLHZGLLMK-HNNXBMFYSA-N 457.527 4.462 0 40 JIAB COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC 12361613 IJADEUHTKDYZNE-NRFANRHFSA-N 477.380 4.062 0 40 JIAB Cc1cc2cc(CN(CCCO)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]c2cc1C 12474290 ARROJGRLBDARLQ-UHFFFAOYSA-N 456.608 4.016 0 40 JIAB CN1C(=O)Cc2cc(C(=O)CSc3nnc(COc4ccccc4F)n3-c3ccccc3)ccc21 12543508 QQZBLJWIHAGTHR-UHFFFAOYSA-N 488.544 4.479 0 40 JIAB Cc1n[nH]c(SCC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)nc1=O 12601011 FAFUWGIKXHUSLS-JOCHJYFZSA-N 455.543 4.097 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1 12677197 GGTZKDMQQWWSBG-UHFFFAOYSA-N 469.013 4.129 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)c1 12918024 SGCWZMDQLIBQQU-UHFFFAOYSA-N 461.996 4.455 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)COC(=O)CCCSc1nc3ccccc3s1)OCO2 13059306 IVWHOJSZQMHZGH-UHFFFAOYSA-N 472.544 4.282 0 40 JIAB 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CCCCN(C(=O)CCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CC(C)C)c1ccccc1 14717450 PNVUCACVUSZNPL-UHFFFAOYSA-N 467.614 4.108 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)Cc2ccc(Br)cc2)c1 14998927 LANUXSWEAVEHTG-UHFFFAOYSA-N 483.428 4.448 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3N3CCCCC3)CC2)cc1C 15309217 HSBWIFVBEUYRNZ-UHFFFAOYSA-N 455.624 4.333 0 40 JIAB C[C@@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1cccc(Br)c1 15495188 PEUUQFVKNMIFRY-GFCCVEGCSA-N 459.373 4.220 0 40 JIAB COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccccc2)cc1OC 16227340 WCVOCVZIELQZJA-QFIPXVFZSA-N 483.586 4.252 0 40 JIAB COc1ccccc1NC(=O)Cn1c2ccc(C)cc2c2ncn(Cc3ccccc3)c(=O)c21 16841524 JAXIYSSWIFVAPH-UHFFFAOYSA-N 452.514 4.355 0 40 JIAB COc1cc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc(OC)c1OC 17013204 GOXFZNNNXSIEPC-UHFFFAOYSA-N 463.538 4.407 0 40 JIAB O=C(NCc1cccnc1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 17169058 FZIRXKDDBIOECQ-UHFFFAOYSA-N 469.872 4.485 0 40 JIAB Cc1cccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)n3c2nc2ccccc23)c1 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467.572 4.410 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccccc1I 24734525 WRZITEJBSJWFCP-UHFFFAOYSA-N 463.102 4.309 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1C(=O)N1CCOCC1 26117837 KKFIVEZLOMFIQP-UHFFFAOYSA-N 484.599 4.474 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)N2CCCCC2)cc1 27668482 UHINFVVTMYHHNI-QHCPKHFHSA-N 455.986 4.432 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 28326942 ZWTVCTZVYDFVBQ-JOCHJYFZSA-N 472.607 4.164 0 40 JIAB COc1ccc([C@H](NC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c2nccn2C)cc1 29133079 KWCXTWSECYWVNT-GJZUVCINSA-N 482.584 4.340 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)Cc1csc(N2CCCC2=O)n1 30996414 RWRXJCZRXUWZDY-KRWDZBQOSA-N 462.575 4.284 0 40 JIAB CCc1ccc(OC)c(S(=O)(=O)NCCc2c(C)[nH]c3ccc(Br)cc23)c1 31903790 MGODBLNRSUCZBC-UHFFFAOYSA-N 451.386 4.331 0 40 JIAB COc1ccccc1N1C(SCc2ccc(Cl)cc2Cl)=N[C@@H]2CS(=O)(=O)C[C@@H]21 32640508 VQGHTTYUHDZESG-WBVHZDCISA-N 457.404 4.277 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Br)cc3F)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640922 ATKROOQGNWAPKC-OALUTQOASA-N 497.411 4.066 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1S(=O)(=O)NC(C)C 32855711 WVOJHNCPDHTPFQ-UHFFFAOYSA-N 460.552 4.066 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 33936978 YXFQHQZSGNKVRM-AOYPEHQESA-N 486.620 4.198 0 40 JIAB CCN1C(=O)[C@]2(c3cc(Cl)ccc31)[C@H](C(=O)Nc1cc(OC)ccc1OC)C[C@H]1CCCN12 40287620 MEJAFJGVDROWMR-GSQWSPMESA-N 469.969 4.042 0 40 JIAB Cc1nc(-c2ccc(Cl)c(Cl)c2)n(CN2CCN(CC(=O)Nc3c(C)cccc3C)CC2)n1 48289274 YSIFCIVIGFDYOM-UHFFFAOYSA-N 487.435 4.391 0 40 JIAB Cc1ccccc1-n1c(=O)c2sccc2n(Cc2nc(-c3ccc(Cl)cc3)no2)c1=O 48986982 UMDHBGHROAQGHP-UHFFFAOYSA-N 450.907 4.274 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)cc2c1 57584842 BLDOKPXLBWJVBI-VWLOTQADSA-N 472.593 4.316 0 40 JIAB CCC[C@@H](NC(=O)c1ccc(OCC(F)(F)F)nc1)C(=O)Nc1cccc(N2CCCC2)c1 58331702 AYEYSPPZWIAHML-LJQANCHMSA-N 464.488 4.160 0 40 JIAB 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CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@@H](C)c5ccccc5)C4)c3)C(=O)[C@@H]2C1 408640795 JUYUNWBUMKGHHW-GONLTWLXSA-N 472.541 4.047 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c1C 408650923 CKZBUKZCPPCEPM-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2C)cc1 408665153 UXJKNODNKWDXMF-UHFFFAOYSA-N 463.328 4.057 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)cc1 408705343 COOKOQOBOSRWNC-UHFFFAOYSA-N 475.586 4.027 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)c1 408712895 ACKMPRNUASBQAK-UHFFFAOYSA-N 460.577 4.345 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409005786 VXSGNYOJWCVJTC-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2C)C(C)C)cc1 409155018 PSRTWHGTLMWIFH-HXUWFJFHSA-N 455.559 4.121 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](NC(=O)c3ccccc3)C(C)C)n2C)cc1 409169814 RUHYCSQYWINUJP-NRFANRHFSA-N 467.595 4.072 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCN(c5ccccc5)CC4)C3=O)c[nH]c12 409204779 JMKYNCDNXWHFKO-JCMHNJIXSA-N 474.586 4.115 0 40 JIAB CCCCCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1 409317348 PVARYBBYDBGYSJ-UHFFFAOYSA-N 453.402 4.259 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc1 409341665 FWNPCDOGNHOJLZ-ODLFYWEKSA-N 459.907 4.201 0 40 JIAB O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 519935714 JCQGASZBCVDMIA-NRFANRHFSA-N 498.505 4.343 0 40 JIAB COc1cc(CN(C)C[C@H](O)COc2ccc(C)cc2C)ccc1OCCN1CCC(C)CC1 585271665 GLNVSGSGGDATEP-VWLOTQADSA-N 470.654 4.294 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc(Cn4ccnc4)o3)CC2)C(=O)N1 643562855 SKOWODQXNFNLFC-OAQYLSRUSA-N 490.604 4.057 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=S)Nc3ccccc3CC)cc2c1 894868 VFRWYHXCRWPWFM-UHFFFAOYSA-N 478.662 4.184 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2Cc2ccccc2)cc1 927206 RMQSIOGBYBMEGU-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2cc(C)cc3oc(=O)cc(C)c23)cc1 2093984 CTRJSRVBDBZSBL-UHFFFAOYSA-N 457.548 4.163 0 40 JIAB biogenic CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccccc4)CC(=O)N32)cc1OC 2158724 VUQROGFOHXNTSX-OUTSHDOLSA-N 495.579 4.460 0 40 JIAB biogenic Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccc4c(c3)OCO4)c3nc4ccccc4nc23)c1 2417773 KIUVOCJRPAIWPA-UHFFFAOYSA-N 472.526 4.085 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2cccnc2)cc1 2656939 SLFTUEQEUWMQOD-UHFFFAOYSA-N 461.547 4.460 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)Nc2nnc(-c3ccccc3)o2)n1Cc1ccccc1)N(C)C 3431201 ANPOYQGOJKSRRN-IBGZPJMESA-N 477.594 4.120 0 40 JIAB Cc1c([C@@H](c2ccc3c(c2)OCO3)c2c(O)c3ccccc3oc2=O)c(=O)n(-c2ccccc2)n1C 4147998 FHHKPHFTSASPEK-XMMPIXPASA-N 482.492 4.205 0 40 JIAB O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 4164742 JMORYDPFQCYQGK-CQSZACIVSA-N 477.498 4.426 0 40 JIAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 6146086 GYXWNUIEMFXJPJ-UHFFFAOYSA-N 485.537 4.487 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O 6193177 TYKFNABRWXHZCH-UHFFFAOYSA-N 484.641 4.284 0 40 JIAB CCC(C)(C)N(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 6461975 QIOYCQHQOSJGSQ-QHCPKHFHSA-N 486.613 4.384 0 40 JIAB O=C(NC(=O)c1ccc(Cl)cc1)OCCCCOC(=O)NC(=O)c1ccc(Cl)cc1 8437290 WMGVBHCRCVCKSZ-UHFFFAOYSA-N 453.278 4.207 0 40 JIAB Cc1ccc(S(=O)(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 8637535 KTLSIGUJPYRVPI-UHFFFAOYSA-N 463.861 4.013 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC 8815747 AYIUXFNMJWPNCM-SKCQWOFPSA-N 471.941 4.366 0 40 JIAB O=C1N(c2cccc(Br)c2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 8828016 TUAOBQYHUONLPV-HZPDHXFCSA-N 475.286 4.080 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CN2C(=O)N[C@]3(CCOc4ccccc43)C2=O)c2ccccc21 9126956 XYPJVMKFKBIGEK-NDEPHWFRSA-N 465.509 4.258 0 40 JIAB CCc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9160824 SHQJLCCKLYPVPJ-UHFFFAOYSA-N 468.344 4.212 0 40 JIAB COc1cc([C@@H]2c3c(C)nn(C)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc(Cl)c1OC(C)C 9252562 DNPWQECGNKHWFK-RTWAWAEBSA-N 482.968 4.060 0 40 JIAB COc1ccc(C(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cc(Br)ccc32)cc1 9287158 ZODFSMRTDGCIND-UHFFFAOYSA-N 499.748 4.460 0 40 JIAB CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccccc1F 9304196 UKFPYLQFUJYQDD-KBPBESRZSA-N 466.542 4.018 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3ccccc3)C2)c1 9352288 LBPIEQYLSYPKFB-XMMPIXPASA-N 483.615 4.297 0 40 JIAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 9369257 ODKAORRFMOICIU-UHFFFAOYSA-N 476.583 4.204 0 40 JIAB COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 9404711 KJUQURCCDLPKML-UHFFFAOYSA-N 470.572 4.239 0 40 JIAB CC(C)[C@H](NC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl)C(=O)Nc1ccc(C(C)(C)C)cc1 9513832 YHYDYZMCMBNXNF-NRFANRHFSA-N 494.057 4.281 0 40 JIAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)nnc1-c1ccccc1 9632313 UMUJFNGSQMYBRP-UHFFFAOYSA-N 499.662 4.179 0 40 JIAB Nc1nc(N)nc(CSc2nnc(CNc3cccc(C(F)(F)F)c3)n2C2CCCCC2)n1 9644029 DHAZOJJMHMLSGA-UHFFFAOYSA-N 479.536 4.056 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1 9666455 BJUNRHWGZUSZES-UHFFFAOYSA-N 496.614 4.253 0 40 JIAB Cc1ccn2c(=O)cc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)nc2c1 9746949 MDPJXCDPUYJURR-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1 9856872 LZXLCHKSPCXHFC-UHFFFAOYSA-N 494.544 4.319 0 40 JIAB O=C(CSc1nnc(CN2CCCC2)n1-c1ccccc1)N1CCC(Cc2ccccc2)CC1 9875074 HTSHYGIXQPBHKC-UHFFFAOYSA-N 475.662 4.437 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@@H](NC(=O)c2ccccc2C)C(C)C)cs1 9985073 YJPCJGWGWUHZTQ-DEOSSOPVSA-N 479.602 4.439 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3sc4c(c3c2=O)CCCS4)cc1 9995974 YJZAGVRTRLXLLD-UHFFFAOYSA-N 499.639 4.496 0 40 JIAB CCCCCn1nc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)c2ccccc2c1=O 10021672 DHOUUCKGDACTMQ-UHFFFAOYSA-N 487.560 4.185 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2F)c(=O)c2c(NC(=O)c3cc(OC)cc(OC)c3)scc12 10247076 AFQVGROTCHWETD-UHFFFAOYSA-N 497.504 4.033 0 40 JIAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 11514406 ZATWZEDUNIQSFD-UHFFFAOYSA-N 463.925 4.462 0 40 JIAB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)C1=O 12528667 VNBKMQNSYWVRPU-VWLOTQADSA-N 481.455 4.486 0 40 JIAB S=C(CNc1ccc(Cl)cc1)N=P(c1ccccc1)(N1CCOCC1)N1CCOCC1 12555244 HOWXXTDEECYORO-UHFFFAOYSA-N 478.986 4.100 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@@H]1CCCO1 12619838 IOCVWRUGWPKBAJ-KSZLIROESA-N 453.612 4.487 0 40 JIAB C[C@]1(CSc2ccccc2C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)NC(=O)NC1=O 12773245 ARWCXTKBFDVGQH-RUZDIDTESA-N 479.533 4.238 0 40 JIAB CCCCN1CC(=O)N2C[C@@H](c3cccc(OC)c3OCC)c3c([nH]c4ccccc34)[C@@]2(C)C1=O 12874443 LTJVWCZRCQAUIJ-MMTVBGGISA-N 475.589 4.407 0 40 JIAB biogenic COc1ccc(CN(C)c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c(OC)c1OC 13071443 RIVYFKQSHVPCEX-UHFFFAOYSA-N 498.649 4.065 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)NCCc1c[nH]c2ccccc12 13102744 QDBOXKDBVKOFSN-FQEVSTJZSA-N 474.424 4.141 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)Cc3ccc(Cl)s3)C2=O)cc1C 13112657 QDUAUHVURCIFIQ-RUZDIDTESA-N 482.005 4.472 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4cccc(OC)c4)c3)nc2s1 13368283 NMVDGWBAIDACDR-UHFFFAOYSA-N 464.547 4.334 0 40 JIAB COc1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1Cl 13585157 BZCOANTVUQOOPU-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 13585336 LKQGUEOQGQPPAW-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c3c(n2)C[C@H](C)CC3=O)nnc1-c1ccc(Cl)cc1 13636255 RKXIUZOTXZPXPN-LBPRGKRZSA-N 470.986 4.213 0 40 JIAB COc1cc(-c2nc(CC(=O)NCCc3c[nH]c4ccc(F)cc34)cs2)cc(OC)c1OC 13731110 MPRNIBBFADGDIT-UHFFFAOYSA-N 469.538 4.358 0 40 JIAB O=C1[C@H]2[C@@H]3CCCCN3[C@@]3(C(=O)N(Cc4ccc(F)cc4)c4ccccc43)[C@@H]2C(=O)N1c1ccccc1 14944839 XBBKJXQYCRFCCP-VWDBNSKXSA-N 495.554 4.242 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)sc2c1CCCC2 15669808 DRRYFRXEYVRNLT-UHFFFAOYSA-N 497.573 4.072 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 15722201 ZLLJYCCFIFHMLH-UIOOFZCWSA-N 484.552 4.212 0 40 JIAB COc1cc(N2C(=O)c3ccccc3C2=O)c(Cl)cc1C(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C 15911508 XINKCBJKNYHVBI-IFXJQAMLSA-N 484.936 4.001 0 40 JIAB O=C(CCCc1nc(-c2ccccc2)no1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 16205612 AJWWPUSSPSPYHR-UHFFFAOYSA-N 468.579 4.263 0 40 JIAB COc1cc(/C=c2\sc3nc(-c4oc5ccccc5c4C)nn3c2=O)ccc1OCC(C)C 16733629 HVSKHHYTWKNKJW-MTJSOVHGSA-N 461.543 4.464 0 40 JIAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)n1 16752526 OAOPRSKIIGOEAO-UHFFFAOYSA-N 484.921 4.174 0 40 JIAB COc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(C)cc4)C3)nc3ccccc32)cc1 16903044 BBOVCJAFAYZIMD-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)c1 16926325 ZYTCPLUZUUAUOI-XMMPIXPASA-N 483.659 4.360 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)cc2)C1 17245496 VWHDHBODTGSGDP-BGYRXZFFSA-N 492.663 4.320 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19220824 ACNYNDLERCWYPZ-HHHXNRCGSA-N 497.647 4.235 0 40 JIAB Cc1cccc(N2CCN([C@H](c3cc4ccc(C)c(C)c4[nH]c3=O)c3nnnn3C(C)(C)C)CC2)c1C 19973044 MTBNELULFCJAAM-AREMUKBSSA-N 499.663 4.415 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2OC)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014922 NNDMEYGOVKMHFZ-LJQANCHMSA-N 498.601 4.094 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)Nc1ccc(F)c(F)c1 20023120 MGIZVUIFIQWRIA-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB COc1cccc(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20111109 LYNKLFKEWMQIIB-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3ccc(CO)o3)ccc2OC)cc1Br 20152955 WYPCTSVMUBYCLQ-UHFFFAOYSA-N 491.363 4.345 0 40 JIAB CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)Cc1nc(O)c2ccc(C(=O)OC)cc2n1 21134256 FXOALSAFOYKZCP-UHFFFAOYSA-N 477.348 4.280 0 40 JIAB Cc1ccc2c(=O)c(-c3nc(-c4cccc(F)c4)no3)cn(CC(=O)NC3CCCCC3)c2n1 21655145 GORMOYDUMTYEKM-UHFFFAOYSA-N 461.497 4.010 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)ccc1OC 22248781 AEIIRIAKEZPGRD-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB O=C(c1occc1COc1ccccc1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 22282039 NQRPHQNTWPVGPO-UHFFFAOYSA-N 466.559 4.236 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H](c3ccc(C(C)C)cc3)C(C)C)CC2)c1C 22932197 QJGTUTWTOKHQEN-LJAQVGFWSA-N 478.681 4.496 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccccc1 26090092 BCWOJJAOARHBHJ-UHFFFAOYSA-N 465.556 4.355 0 40 JIAB COc1ccc(Nc2nnc(SCc3ccccc3Cl)n(-n3cccc3)c2=O)cc1OC 28536382 GNLKDVFMEYHEJT-UHFFFAOYSA-N 469.954 4.458 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)CC1)Nc1ccccc1Cl 29925807 FZGJCMMEVZCCFB-UHFFFAOYSA-N 479.939 4.107 0 40 JIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)C1C2CC3CC(C2)CC1C3 32809165 FPBUXUDXZJAKEV-HUBNACPCSA-N 495.085 4.425 0 40 JIAB COc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1OC 32868888 IVOCPVYKSAHEPW-UHFFFAOYSA-N 472.588 4.073 0 40 JIAB CCc1ccc(NC(=O)c2nnc(COC(=O)c3cc(Br)ccc3N)s2)cc1 32922236 HFCAKNMEJIPPRB-UHFFFAOYSA-N 461.341 4.055 0 40 JIAB COCCN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1 33000132 JKYLXPZTHNMMBX-UHFFFAOYSA-N 464.587 4.117 0 40 JIAB Cn1c(SCC(=O)NCc2ccc3c(c2)OCCCO3)nnc1-c1cc2cc(Cl)ccc2[nH]1 33271091 NEXVLPABXOMHDR-UHFFFAOYSA-N 483.981 4.187 0 40 JIAB CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 33937101 QCKMFKGKSMXCTF-RPWUZVMVSA-N 490.583 4.295 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)CSc1nnc(CCNC(=O)c2ccc(Cl)cc2)n1C 38535161 ZZNSDMYXLHAXDX-UHFFFAOYSA-N 478.405 4.134 0 40 JIAB Cc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)c1C 38755808 DAKZDWMFKMESMP-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c2c(Br)cccc2n1 40156777 ACIONJAPCIJNSB-UHFFFAOYSA-N 466.379 4.199 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1 44873462 GDWYAMJLNFFROA-UHFFFAOYSA-N 477.630 4.184 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCCC2)cc1)c1cc(Cl)ccc1Cl 44874021 RBFKQQHICQDADI-UHFFFAOYSA-N 484.449 4.062 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cccc(-n2cc(Br)cn2)c1 62589969 MZNBHBZHPRAXNN-UHFFFAOYSA-N 492.171 4.074 0 40 JIAB Cc1noc([C@@H](NS(=O)(=O)c2csc(-c3ccc(Br)cc3)n2)c2ccccc2)n1 62625882 HJLRGCQTVKFJDN-KRWDZBQOSA-N 491.392 4.332 0 40 JIAB O=C(Nc1ccc(CN2CCSCC2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 65585431 JDRAQBOXNOXXOE-HXUWFJFHSA-N 458.027 4.380 0 40 JIAB COCc1ccc(CN(Cc2ccc(COC)o2)[C@H]2C[C@@H](Cc3cc(CCO)on3)C2(C)C)o1 67889701 AZHODNMQDCBVTF-CJAUYULYSA-N 472.582 4.348 0 40 JIAB biogenic,in-vitro CCCCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 89955501 ZWOXWHJEOSMLHP-UZLBHIALSA-N 486.663 4.158 0 40 JIAB CN1CCC(N2C[C@@H]3C[C@H]2C(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2O3)CC1 96111960 ZTKFKYAJTCBUOK-UNMCSNQZSA-N 475.511 4.048 0 40 JIAB biogenic,in-vitro COc1cc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccc3c(c2)OCO3)cc(OC)c1OC 100779183 XFSGDPXVJJWBJB-UHFFFAOYSA-N 475.453 4.467 0 40 JIAB biogenic CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)sc2cc(C)ccc21 100820991 SKUHVRNKXJMSPE-TZFALNRWSA-N 457.621 4.335 0 40 JIAB COc1ccc(-n2nc3c4cc(C(=O)NCCCc5ccccc5)ccc4[nH]cc-3c2=O)cc1 101281858 ZPHNWBPWRAXHHS-UHFFFAOYSA-N 452.514 4.190 0 40 JIAB Nc1nnc2nc(CC(=O)c3ccc(Cl)c(Cl)c3)/c(=C\C(=O)c3ccc(Cl)c(Cl)c3)n12 104247293 PJOVLKGASZSGGY-LZYBPNLTSA-N 495.153 4.128 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 105843903 UAECEORPQGKUGR-NRFANRHFSA-N 455.562 4.152 0 40 JIAB CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)ccc1OCc1cccc(C)c1 107945349 BSZLDSZWDNGIMU-BKUYFWCQSA-N 490.512 4.445 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1 223284782 CONXEUDDNWPIOE-AREMUKBSSA-N 495.019 4.294 0 40 JIAB CCc1ccc(N(CC(=O)NCCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 223767795 WPXBHGAUGDYIGS-UHFFFAOYSA-N 456.995 4.457 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1ccc(OC)cc1 223768991 LQTNDZOBXZVAEC-SANMLTNESA-N 460.574 4.023 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223869788 LGKTXBVZVWXOLI-OAHLLOKOSA-N 467.393 4.497 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)cc1 224579222 GXZGDDMAIJLMLI-UHFFFAOYSA-N 468.963 4.183 0 40 JIAB COc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224782399 VQYZZSYBWWVBFJ-UHFFFAOYSA-N 466.559 4.279 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 224846904 WXZYGWXRODTPCD-UHFFFAOYSA-N 492.947 4.409 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(N2CCOCC2)cc1 224982680 WUCIGDIPVFHLGK-UHFFFAOYSA-N 485.993 4.011 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 225368032 QPZCPBXLEOFTMC-UXHICEINSA-N 456.583 4.195 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1F 225609433 NERJXZCJRNRPNH-MUEKUWCCSA-N 493.608 4.203 0 40 JIAB Cc1cc(NC(=S)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1N1CCCC1=O 225773607 BYXOUQBVYDOSMD-UHFFFAOYSA-N 452.624 4.081 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2CCC[C@]3(CC2)CN(CCc2ccccc2)C(=O)O3)c1 257234156 GSKOFDZPRNNTTE-NDEPHWFRSA-N 472.589 4.300 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2[C@@H](Cc3ccc(F)cc3)C[C@H]3NC(=O)CCCC[C@@H]32)c1 257284918 PEVUMVJQQCJVAG-NXCFDTQHSA-N 474.580 4.264 0 40 JIAB CCOc1ccccc1-c1cc(C(=O)N2CCC3(CC2)C[C@@H](N(C)c2ccccc2)CO3)[nH]n1 257305821 SRRTZGGSYRNNAA-OAQYLSRUSA-N 460.578 4.376 0 40 JIAB CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2OCC)CC1 408560493 PHFYJNTVXRWKBH-UHFFFAOYSA-N 466.987 4.177 0 40 JIAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1 408615286 OJBYBJRHWZHEFL-LJQANCHMSA-N 461.949 4.304 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O)Nc1ccc(F)cc1 408885281 YOQFUKKMULHJJL-ODLFYWEKSA-N 466.446 4.459 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)cn(CC(N)=O)c12 409122908 CHNWJCGLRPYYNM-JMIUGGIZSA-N 481.961 4.262 0 40 JIAB CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 409137067 ZUVUOCKVLFQXRJ-NRFANRHFSA-N 457.644 4.275 0 40 JIAB COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)(C)C)Cc2cc(F)ccc21 643572294 GNBUYMPCGLMXJJ-UHFFFAOYSA-N 463.638 4.322 0 40 JIAB CC1(C)CCCN(CC(=O)NCCCCCO)Cc2cccnc2Oc2ccccc2OC1 643576091 VYGPZEGUNJHMBZ-UHFFFAOYSA-N 455.599 4.154 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3ccccc3OCCN(Cc3ccnn3C(C)C)CCCC[C@H]12 2037980757 HNKJYAASAZYQPE-ILBGXUMGSA-N 454.615 4.149 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 633955 GPLCUEGCIFSBMC-BLLLJJGKSA-N 470.426 4.090 0 40 JIAB COc1ccc(Cn2c(SCC(N)=O)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 857338 CGEKFCKCCIKCFD-UHFFFAOYSA-N 475.614 4.303 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)c(C)cc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 923414 OYKDUYLUZVRWCW-QHCPKHFHSA-N 468.619 4.440 0 40 JIAB COc1ccc(CCNC(=O)Cn2cnc3sc(C)c(-c4ccc(C)c(C)c4)c3c2=O)cc1OC 959624 CECRHGDYCXYMTG-UHFFFAOYSA-N 491.613 4.426 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1339361 LIJGTNPBDZTLGQ-QHCPKHFHSA-N 491.598 4.234 0 40 JIAB O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2nc(-c3ccccc3Br)nn12 2415227 MVDIVOZKQMDKSX-AUWJEWJLSA-N 453.148 4.435 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(C)=O)c2)cc1 3187918 LFPJBXCWMGCMBH-UHFFFAOYSA-N 475.530 4.335 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(NS(=O)(=O)c3cc(C)ccc3C)cc1)CC2 3329879 TXAFVTIWUJWRED-UHFFFAOYSA-N 480.586 4.320 0 40 JIAB O=C(/C=C/c1ccccc1)O[C@H]1[C@@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21 5223983 YMNWZTLIICAIHI-SXCTXLFQSA-N 470.562 4.488 0 40 JIAB CC(C)(C)OC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)OC(C)(C)C)C(=O)C[C@@]1(C)O 8425768 XYXFTTCWUASWPB-VOLVWJTLSA-N 483.399 4.172 0 40 JIAB COCCCn1c(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs/c1=N\c1ccccc1 8440436 RTQYXEGRRZDKOU-VHXPQNKSSA-N 457.621 4.270 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(C)n(-c4cccnc4)c3C)C2=O)cc1 8450570 KZKILOQLSTXUCQ-CIAFOILYSA-N 462.531 4.173 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)c1 8754779 IHTZRXNYGRNXFI-QHCPKHFHSA-N 466.559 4.322 0 40 JIAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)Nc1ccc2oc(=O)ccc2c1 8764694 CSXUFHWDNNCPNU-UHFFFAOYSA-N 455.422 4.290 0 40 JIAB biogenic COc1ccc([C@H]2CN3C(=O)CN(CCc4ccccc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1 8789145 SHSZRCNSXKUMDG-HLADLETHSA-N 479.580 4.451 0 40 JIAB biogenic Cc1c(S(=O)(=O)CCNC(=O)NCc2cccs2)c2ccccc2n1Cc1ccccc1 8808553 USQQLDOSJIQRFT-UHFFFAOYSA-N 467.616 4.333 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1Cl 8834780 LEAAKZZEIHIQRS-VOMPUTFMSA-N 473.381 4.105 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c3c(cc(OCC(=O)NCCCC(=O)O)c12)OC(C)(C)CC3 8877011 WPOAGYLMUUXAGO-UHFFFAOYSA-N 493.556 4.156 0 40 JIAB biogenic CCS(=O)(=O)N(Cc1ccc(Cl)c(Cl)c1)c1c(C)n(C)n(-c2ccccc2)c1=O 9094987 FOTBCPWUCRTBOQ-UHFFFAOYSA-N 454.379 4.148 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(C)[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9206271 ODUAWVFYOXOFKA-QHCPKHFHSA-N 477.634 4.040 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)c(CNc3ccccc3)cc3cc(OC)c(OC)cc32)cc1 9228308 AVISGGIWSZLUJC-UHFFFAOYSA-N 473.529 4.278 0 40 JIAB O=C(CN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1 9290831 NIJNWMPMISAKSC-MHZLTWQESA-N 450.542 4.062 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)[C@H](C)Oc3ccccc3)scc12 9381438 NGXRWQPVMAUEKV-INIZCTEOSA-N 477.542 4.338 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21 9493259 KGARETHMOCJZCQ-GOSISDBHSA-N 498.535 4.016 0 40 JIAB COc1cccc(C(=O)CSc2nnc(CC(=O)Nc3cccc(Cl)c3Cl)n2C)c1 9582815 WGOAGWJFHUTISM-UHFFFAOYSA-N 465.362 4.287 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 9616685 HHWBVVBZFDRECJ-UHFFFAOYSA-N 471.514 4.104 0 40 JIAB COc1ccc(N(Cc2cccs2)C(=O)CSc2nnnn2-c2ccc(OC)cc2)cc1 9664818 OZNXYCNMFOYXHL-UHFFFAOYSA-N 467.576 4.067 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)cc1Cl 9667906 RXWYUUHJAUNXQH-NRFANRHFSA-N 458.967 4.185 0 40 JIAB CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCCC2 9747963 MMUXZKYLAKQNLH-UHFFFAOYSA-N 469.438 4.111 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2cccs2)n1N 9883469 ASCCKOIOHYZDDB-UHFFFAOYSA-N 485.616 4.356 0 40 JIAB COc1cc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc(OC)c1 9934259 RTJWEHHICXYKQJ-NRFANRHFSA-N 465.531 4.132 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCc3cccc(C)c3)Oc3ccccc32)cc1 10110776 RFSWNLGREMEGSO-VWLOTQADSA-N 464.587 4.009 0 40 JIAB CC(C)(C)c1ccc(OCc2nnc(S)n2/N=C/c2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1 10171165 FOBSITQIKRCVHV-MZJWZYIUSA-N 490.589 4.487 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(Cl)cc(Cl)c1 10300416 WRNWEJLCENAPBX-UHFFFAOYSA-N 494.400 4.217 0 40 JIAB COc1ccc(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c(OC)c1 10333699 UACGMIFEITYEOD-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1OC 10692421 DBUUDEALDBHSCV-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc(OCC)c1OCC 10751303 LRBVMXHYRBBXMY-UHFFFAOYSA-N 451.903 4.340 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COc2ccc(C(C)=O)cc2)nc1C 11232296 AIAIVMUXZHLJRI-UHFFFAOYSA-N 452.532 4.443 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=S)N[C@@H]1c1cccc(NC(=O)C(F)(F)F)c1 11552778 RPBZBQSRMGKCDA-GOSISDBHSA-N 463.481 4.379 0 40 JIAB COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 11614365 DUUBOVGZEVZLFH-JOCHJYFZSA-N 476.485 4.482 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 12140109 GOKQWQYJKQWQJZ-INIZCTEOSA-N 470.547 4.282 0 40 JIAB Cc1ccc(F)cc1S(=O)(=O)NCCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1 12462414 HTINAZYWJDUBGY-UHFFFAOYSA-N 487.553 4.043 0 40 JIAB COc1ccc(COC[C@H](O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)cc1 12557698 LVTMCQLMFRQEHR-NRFANRHFSA-N 466.538 4.147 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 12599378 RRLJSSIAUWKKPT-UHFFFAOYSA-N 461.591 4.088 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3ccc(N4CCN(C)CC4)nc3)cccc2c1=O 12612565 MPZSDCJOFJNVLI-UHFFFAOYSA-N 454.530 4.168 0 40 JIAB Cc1cccc(CN2CCN(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1 12790733 YRDHWULGHIUHME-UHFFFAOYSA-N 484.625 4.131 0 40 JIAB CCOc1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N(CC)CC 12807311 JXUBFMANHRPGFM-HNNXBMFYSA-N 454.976 4.175 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)N2CCC(C(=O)NCc3ccccc3)CC2)c(Br)c1 12816688 QHQALZNYJXAGCC-KRWDZBQOSA-N 458.400 4.113 0 40 JIAB CC(C)CSc1nn(CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)c(=S)s1 12993598 UORCGBBJSSEZIZ-UHFFFAOYSA-N 479.118 4.040 0 40 JIAB CCOCCCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)CC)c1ccccc1C 13024307 VHIINSHJYOXWQO-VWLOTQADSA-N 479.625 4.041 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)N(C)CC(=O)Nc2ccc(C)cc2)sc2c1CC[C@H](C)C2 13041079 YSWMXOVTOLYOOS-IRXDYDNUSA-N 471.623 4.256 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2ccc(OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1F 13042263 GLVZVOZDBFKWIW-HDICACEKSA-N 456.514 4.098 0 40 JIAB Cc1ccc(N(C(=O)[C@@H]2CSC(=O)C2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13086215 UFAUTDHGYCSMKW-WMZHIEFXSA-N 451.592 4.193 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1nn(-c2ccc(Cl)cc2)c(C)cc1=O 13096604 QFSAPSZIOVOLOF-UHFFFAOYSA-N 492.885 4.314 0 40 JIAB COc1ccc(CN(C)Cn2nc(-c3cccs3)n(C[C@@H]3CCCO3)c2=S)cc1OC 13102712 VBVWQMBKFATOJZ-KRWDZBQOSA-N 460.625 4.428 0 40 JIAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)c1ccccc1)N1CCOCC1 13109607 CIAIZSFXGFMWQI-DEOSSOPVSA-N 489.572 4.276 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2C)n(-c2ccccc2)n1 13120839 OTEVLQHTMQGYSH-UHFFFAOYSA-N 468.970 4.272 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1N 13164100 MVEFCHOHBFRGSU-LBPRGKRZSA-N 459.000 4.234 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1cccnc1)c1cccs1 13506535 FJXCIMSYDGMEFU-DEOSSOPVSA-N 494.592 4.235 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)c1 13506904 ZZZVKSRRBFFGSG-SANMLTNESA-N 489.572 4.160 0 40 JIAB O=C(NCc1ccccc1Cl)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 13679412 LLXSPERTONVJHW-OAQYLSRUSA-N 477.369 4.266 0 40 JIAB CC1(C)OC(=O)C2(C(=O)O1)[C@H](c1ccc(F)cc1)[C@@H](C(=O)C(C)(C)C)N1N=Cc3ccccc3[C@H]12 13770556 XFQARDXECZXIJC-HKBOAZHASA-N 478.520 4.120 0 40 JIAB COc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1O 13915761 DTYLLGHDKLUTBW-ZMIGGIFCSA-N 466.562 4.033 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4cc(C)cc(C)c4)C3)s2)cc1 13944604 MPFLIGUSXKYXIH-KRWDZBQOSA-N 463.563 4.276 0 40 JIAB O=C(c1ccc(F)cc1)N1CCCC[C@H](Sc2ncnc3c2cnn3-c2ccccc2)C1=O 14137662 DQTFNOMCIWAUCT-FQEVSTJZSA-N 461.522 4.268 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(Cc2nnc(-c3ccc(Br)s3)o2)C1=O 14253503 QVOFPCNBMZKPAE-HXUWFJFHSA-N 473.352 4.017 0 40 JIAB COc1ccc(-c2nc(NC(=O)CN3c4cccc5cccc(c45)S3(=O)=O)sc2C)cc1 14501587 DXYHVSMOPDGICV-UHFFFAOYSA-N 465.556 4.428 0 40 JIAB CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 14839227 YBNNDIVHHIWJEF-UHFFFAOYSA-N 467.332 4.157 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)[C@@H]2CCc3c(C)cc(OCCN4CCOCC4)c(C)c3C2)cc1 15709118 MVDMPCOVPQPSOG-XUZZJYLKSA-N 480.649 4.080 0 40 JIAB biogenic,in-vitro Cc1ccccc1C(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2nc(CC(C)C)sc2n1 15771850 XJTHQCGZEQFALT-UHFFFAOYSA-N 476.558 4.267 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCC(Cc2ccccc2)CC1 16479080 ZCGARMRWFSHQKN-UHFFFAOYSA-N 476.642 4.401 0 40 JIAB O=C(c1ccccc1)c1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 16506404 NHLFAXOUGBHPDF-UHFFFAOYSA-N 456.498 4.137 0 40 JIAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@H](c4ccccc4)C[C@@H]32)C1=O 16957232 KPFUVDIMYHFGLQ-OXJNMPFZSA-N 471.479 4.051 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccccc3)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)cc1 16992868 UEFAILDRKRTGBJ-IBGZPJMESA-N 476.558 4.027 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1 20460937 DRQIJVKDOUQNLY-GOSISDBHSA-N 460.596 4.006 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20676095 NCJHGUGLNJMGTR-PKTZIBPZSA-N 465.550 4.359 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 21276734 OZTCZGDXMVFLPU-UHFFFAOYSA-N 460.563 4.028 0 40 JIAB Cc1ccc(-c2noc(Cn3cnc4c(cnn4-c4ccc(Br)cc4)c3=O)n2)cc1C 21364007 KOBMDMMGKXRBNE-UHFFFAOYSA-N 477.322 4.060 0 40 JIAB CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc1O 21882697 ZMGSZPFYKWDIRJ-UHFFFAOYSA-N 477.468 4.261 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1cc(C(F)(F)F)ccc1Cl 22341488 DLTZVRMQNVCVQP-KRWDZBQOSA-N 460.905 4.319 0 40 JIAB CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)NC1CCN(C(=O)c2ccoc2)CC1 22955153 BWNMVTSGXJMFND-FQEVSTJZSA-N 480.392 4.152 0 40 JIAB CCn1c(SCc2ccc(C(F)(F)F)cc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 24509731 SXFANCSMORYSLK-UHFFFAOYSA-N 485.553 4.388 0 40 JIAB CCCOc1c(Br)cc(C(=O)N2CCC(C(=O)Nc3ccncc3)CC2)cc1OC 24700651 UHYWYQRUJPRHQH-UHFFFAOYSA-N 476.371 4.132 0 40 JIAB CN(CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccccc1 24841826 LTXGNQYPJYUFGD-UHFFFAOYSA-N 491.491 4.217 0 40 JIAB O=Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 32124612 ADVGKOAHDYPNHV-UHFFFAOYSA-N 476.554 4.165 0 40 JIAB CCN(CC)CC(=O)N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccc(OC)c1OC 32936366 ZZJXIEKSLHDQFK-FQEVSTJZSA-N 474.399 4.486 0 40 JIAB COc1cc(C(=O)Nc2cccc(I)c2)cc(Br)c1OC 33721375 NJTOQHFLXRCYBZ-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB COc1ccc2cc([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)C(C)(C)C)c(=O)[nH]c2c1 35313769 BACZSFUZLGUGLP-QHCPKHFHSA-N 450.535 4.074 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3c(OC)ccc4ccc(OC)cc34)C2=O)o1 35334848 VKXUWTIOYVYSGC-RGVLZGJSSA-N 453.472 4.473 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1ccc(N3CCCC3=O)cc1)CC2 35362676 QXLHFQSZLIIHGE-GDLZYMKVSA-N 485.584 4.417 0 40 JIAB COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(Cl)cc2)cc1OC 35372904 UTUVWLZYQPCRGW-UHFFFAOYSA-N 487.025 4.352 0 40 JIAB COc1cc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc(OC)c1OC 35429563 WALDFXHCJGHAES-UHFFFAOYSA-N 481.530 4.166 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(-n3nnnc3SCc3ccccc3)cc2)nc1C 40488441 LFABCUCBDGZJMY-UHFFFAOYSA-N 480.575 4.149 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC4CCCC4)cc3)cc2)s1 54360549 VFVJUHYTJQOTQK-UHFFFAOYSA-N 472.592 4.475 0 40 JIAB CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1 57316342 OSUYRJHEQDVQMI-UHFFFAOYSA-N 468.623 4.051 0 40 JIAB O=C(Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21)Nc1ccc(Cl)cc1 57472936 NNYQQOZEYKOIFA-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1Cc1ccccc1 57594626 KWRGBKDYGMBJHW-SANMLTNESA-N 480.572 4.183 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)ccc3[nH]c2=O)Cc2nnnn2Cc2ccc(F)cc2)cc1 57643219 IOECBCKYFXGRNE-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB O=C(c1ccn(C(F)F)n1)N1CCc2nc(-c3ccncc3)nc(Nc3cccc(F)c3)c2C1 57774717 KTHPYSSGKSDOEH-UHFFFAOYSA-N 465.439 4.211 0 40 JIAB COc1cc(C2=N/C(=C/c3c(C)nn(-c4ccccc4)c3Cl)C(=O)O2)cc(OC)c1OC 58167791 REJRZZKNYSFTQO-SFQUDFHCSA-N 453.882 4.204 0 40 JIAB COc1ccc([C@H]2CC(=O)c3cc(C(=O)Nc4ccc(OC)c(Cl)c4)c(=O)[nH]c3C2)cc1 64775535 ALDGFODQDHLSAE-CQSZACIVSA-N 452.894 4.211 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)N1CCN(c2ccccc2F)CC1 67216217 CWDIVXYWCCHKLP-UHFFFAOYSA-N 498.580 4.166 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)c1 67237011 JTPFGRLXWCEISI-UHFFFAOYSA-N 464.547 4.079 0 40 JIAB Cc1ccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c(C)c1 67262272 SYLRVQAEFPVTNR-UHFFFAOYSA-N 483.616 4.136 0 40 JIAB O=C(NCc1ccc(C(F)(F)F)cc1)c1cn(-c2ccc(-c3nc(C4CC4)no3)cn2)cn1 71768283 XKNQRQQJQHBQIO-UHFFFAOYSA-N 454.412 4.144 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@H](c1ccc(C(=O)N(C)c3ccccc3)cc1)CC(O)=N2 72405792 FUWCXUCFUJOIHV-IBGZPJMESA-N 478.516 4.247 0 40 JIAB O=C1Nc2ccc(Br)cc2/C1=C\c1nc2ccccc2c(=O)n1-c1ccc(O)cc1 83330931 JSXQQINPEAOTLW-LDADJPATSA-N 460.287 4.347 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101226163 ZTEOPLWWROPHFW-FBLLAGFSSA-N 474.513 4.072 0 40 JIAB CCCc1ccc(OC(=O)[C@@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1 102077327 XKXBJHKSGAGINR-VXEOITIQSA-N 455.554 4.209 0 40 JIAB CCOC(=O)[C@H](C(=O)CSc1nc(C(F)(F)F)nc2ccccc12)c1nc(C)cs1 102161221 YRPYLGSDDKULAM-CQSZACIVSA-N 455.483 4.422 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@H](C)[C@H]3C[C@H]4CC[C@H]3C4)cc2)cc1 107448007 ORGBAUQHXZNLCZ-DAXYYTKPSA-N 454.592 4.450 0 40 JIAB COc1cccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc2)c1OC 110498595 KJMJYGRAKOIFNA-SPGDWNAPSA-N 484.618 4.459 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 223706959 ZFTBVHAZEYSPNA-HXUWFJFHSA-N 467.031 4.377 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 223774228 BJFPFRCJOMSZPU-UHFFFAOYSA-N 465.015 4.447 0 40 JIAB COc1ccc(N(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 226018703 GPXNCPYYBOSUAZ-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB CN(C(=O)C1CCC(F)(F)CC1)[C@H]1CC[C@@]2(CCO)C[C@H](c3ccccc3)C[C@](C)(O2)[C@@H]1O 257322796 WHKVCGLEWSVBFH-SBSLQGDRSA-N 465.581 4.268 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@@H]3CCN(C(=O)c4ccccc4Cn4ccnc4)C3)n2)cc1 257330059 XMPPPRLAHLPCOK-OAQYLSRUSA-N 469.545 4.460 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 408545373 KXVNJKDNAQZNIE-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(OC)c2)cc1 408589434 HPDAXMNPJMQVDB-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2 408630035 MOIGLLBZHYDCIV-UHFFFAOYSA-N 498.626 4.474 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408654390 BLPISEOJEYCDSL-USEHDAJUSA-N 485.323 4.100 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5C)C4)c3)C(=O)[C@@H]2C1 408654720 GLIOKDZTOBDNNY-DZFGPLHGSA-N 492.959 4.453 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)cc2Cl)cc1 408660572 AWEHYNCVXQUWTI-UHFFFAOYSA-N 483.746 4.402 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408660969 MCKHRJRSGKGMDN-QXQTZIGYSA-N 494.547 4.334 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408665331 LJGYHKXVIQXCNS-UHFFFAOYSA-N 474.941 4.444 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)c3)C(=O)[C@@H]21 408670692 XRUDIIYGLJNJLI-ZEPOWFQYSA-N 499.350 4.491 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)c(OC)cc1Cl 408675066 GFRAKGLFNFCCRX-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)ccc1O 408869103 RKHYDQNCCXXPHQ-NVMNQCDNSA-N 496.463 4.493 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCc2ccc(OC)cc2)N[C@H]1c1cc(OC)c(OC)c(OC)c1 409337891 YTWQYSILBXXUCE-QFIPXVFZSA-N 486.590 4.492 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)c1 409350254 XETQFNFNYQGXBK-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)CN(C1CCOCC1)CCCCCCCN2C(C)=O 643577098 FCXZPXDTVAKMSM-MHZLTWQESA-N 498.712 4.199 0 40 JIAB CN1CCCCCCN(C(=O)c2cccnc2N)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582383 WYNMMJQEPYSBOK-GGAORHGYSA-N 450.583 4.142 0 40 JIAB NC(=O)c1nc(Cl)ccc1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCC2 1519262153 SRRYYNPMAATDOO-UHFFFAOYSA-N 450.713 4.067 0 40 JIAB Cc1ccc(OC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c(-n2nc3ccccc3n2)c1 712156 XVOMPDWUQYEAPM-UHFFFAOYSA-N 490.585 4.431 0 40 JIAB COc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 891108 MSYBWVUWDKHGSS-UHFFFAOYSA-N 488.569 4.102 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)COC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 941710 LPQOYBQHMVPGAM-JOCHJYFZSA-N 476.916 4.038 0 40 JIAB O=C(CSc1nnc2n(Cc3ccccc3)c3ccccc3n12)Nc1ccc2c(c1)OCO2 1364870 SYCPIRTXLZCEFU-UHFFFAOYSA-N 457.515 4.192 0 40 JIAB O=S(=O)(O)c1ccc2c(c1)[C@H](C(Cl)(Cl)Cl)O[C@@H](C(Cl)(Cl)Cl)O2 1733745 AUXCYPIZBNUNMY-SFYZADRCSA-N 450.938 4.450 0 40 JIAB COc1ccc(OC)c([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4cccs4)CC(=O)N32)c1 2108172 WQPXCHMOIGUJHS-BKMJKUGQSA-N 487.581 4.132 0 40 JIAB biogenic S=C1N[C@@H](c2ccc(Br)cc2)N2C(=S)N[C@@H](c3ccc(Br)cc3)N12 2288295 XMCHTSJFVOZFRU-ZIAGYGMSSA-N 484.242 4.204 0 40 JIAB CCOCCCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2314107 NJPQNHGLUDFHGL-UHFFFAOYSA-N 468.355 4.075 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2419748 PCUWMGZJRSWGRU-OXQOHEQNSA-N 498.329 4.066 0 40 JIAB COc1ccc(-n2c(SCCN3CCCCC3)nc3sc4c(c3c2=O)CCN(C)C4)cc1 2437197 UUNLDGGUJODGGN-UHFFFAOYSA-N 470.664 4.022 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)N1CCc2ccccc21 2459536 AMBNJYKSLIFCCL-UHFFFAOYSA-N 455.992 4.216 0 40 JIAB CCCCCCn1c(COc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O 2662865 NBHKFCVXGSDZTE-UHFFFAOYSA-N 468.558 4.431 0 40 JIAB CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1 2801840 IVWOESWITRGALB-LJQANCHMSA-N 451.548 4.137 0 40 JIAB NCCc1c[nH]c2ccc(OC(=O)c3cccc(C(=O)Oc4ccc5[nH]cc(CCN)c5c4)c3)cc12 3144307 USKYZXNCKUDRSH-UHFFFAOYSA-N 482.540 4.090 0 40 JIAB Cc1ccc(N2C(=O)/C(=C/c3ccc4c(c3)OCO4)N=C2SCC(=O)NC(C)(C)C)cc1 3416820 RNSLXLHMSUBKQN-WQRHYEAKSA-N 451.548 4.115 0 40 JIAB CNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccoc2C)n1Cc1ccccc1)c1ccccc1 3558352 MMBCZDNKTHFVKI-FQEVSTJZSA-N 461.547 4.184 0 40 JIAB CCCCOc1ccc(-c2nc3s/c(=C\c4cc(Br)ccc4OC)c(=O)n3n2)cc1 3636988 CAPDUOIELXBEAX-UYRXBGFRSA-N 486.391 4.316 0 40 JIAB O=C1Nc2ccc(-c3cccc(C(F)(F)F)c3)cc2C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]12 4235914 NFIDINZFLQIJSH-JOCHJYFZSA-N 479.458 4.291 0 40 JIAB biogenic,in-vitro CC[C@H](C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CN[C@@H](C)CC)ccc3o2)cc1 4326983 QUJPHEWRQFVCKY-IRXDYDNUSA-N 451.571 4.148 0 40 JIAB CC(=O)Oc1ccc(C[C@H](C)[C@@H](C)Cc2ccc(OC(C)=O)c(OC(C)=O)c2)cc1OC(C)=O 4983427 GWOKMFBQLPXPFD-HOTGVXAUSA-N 470.518 4.445 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)cc2)cc1 8430675 FYUWKVCTKPQPIO-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(CC)cc3)cc2Cl)CC1 8831644 WBJULXNKPPGXPH-UHFFFAOYSA-N 473.042 4.478 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4cccc(OC(C)C)c4)cc3)nn12 8832780 SOPVCNIZSURTTO-UHFFFAOYSA-N 480.619 4.007 0 40 JIAB Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@@H](C[C@@H]4c4ccccc4)[C@H]3C2=O)c1C 8927943 VEDLFFDUZBOSRS-ULNWEMDVSA-N 481.390 4.429 0 40 JIAB O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 9256791 ZFQRSCWILOAZTE-UHFFFAOYSA-N 488.466 4.151 0 40 JIAB COc1ccc(OC)c2sc(N(Cc3cccnc3)C(=O)[C@@H]3COc4ccccc4O3)nc12 9274227 XNCZGLFDEYCIRH-FQEVSTJZSA-N 463.515 4.082 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COc2ccc(N3CCCC3=O)cc2)cc1 9335660 GXOGBPUIMKXPEB-UHFFFAOYSA-N 459.502 4.092 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2C)cc1 9338352 WVCQGABGXAYTTH-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9414397 NRIDBADSSINBBU-UHFFFAOYSA-N 456.520 4.036 0 40 JIAB COc1ccc(N(C(=O)c2c(-c3ccccc3Cl)noc2C)[C@H]2C=CS(=O)(=O)C2)c(OC)c1 9416108 GFQVFWFLDFRXKM-HNNXBMFYSA-N 488.949 4.278 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 9467562 XVNRTWHCHCRJQD-UHFFFAOYSA-N 494.598 4.186 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1Cl)c1ccc(Br)cc1 9493448 CYUCZXQKGCHEMG-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N2CCCCC[C@@H]2c2cccn2C)cc1OC 9585064 YLLODDGANXOPAQ-MRXNPFEDSA-N 457.390 4.111 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)cs1 9729915 FTIVPXFDKRNVLG-BWKNWUBXSA-N 493.610 4.462 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2-n2cccc2)c1 9738533 UTHLBHUFVSGVLV-UHFFFAOYSA-N 469.954 4.459 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1 9864982 OEDMAIYBKWADCR-UHFFFAOYSA-N 494.598 4.450 0 40 JIAB O=C(COc1ccccc1)Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2 9972087 CRFZFTDBYCGNTR-UHFFFAOYSA-N 468.303 4.469 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10327013 GUMDOHJXZWNRMT-QGZVFWFLSA-N 463.559 4.346 0 40 JIAB O=C(CSc1nccn1-c1ccc(Br)cc1)Nc1cccc(C(=O)NC2CC2)c1 10380294 XDCAUUIBDPVZHF-UHFFFAOYSA-N 471.380 4.258 0 40 JIAB COc1ccc(C)cc1-c1csc(NC(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)n1 10579620 AVPIUFSJLDHTOW-UHFFFAOYSA-N 465.984 4.088 0 40 JIAB CCc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccccc1C(=O)NC(C)C 11119964 DWXPJBKUCTXFRJ-UHFFFAOYSA-N 477.586 4.202 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cccc2ccccc12 12470748 JPCDYAZQVZXPOO-NRFANRHFSA-N 488.617 4.425 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1 12478354 UCGDPSGRJROVAD-HSZRJFAPSA-N 490.564 4.141 0 40 JIAB COc1ccccc1NC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12541788 HMUJIRUTWXGKKB-UHFFFAOYSA-N 469.519 4.301 0 40 JIAB CCCN(CCC)P(=O)(C(Cl)=C(N1CCOCC1)N1CCOCC1)N(CCC)CCC 12561079 SPTSDUFVWDZXGK-UHFFFAOYSA-N 479.046 4.453 0 40 JIAB COc1ccc(Br)cc1-c1nc(CSc2nnnn2C[C@H]2CCCO2)cs1 12784538 RQORTHBAVNWYBX-CYBMUJFWSA-N 468.402 4.039 0 40 JIAB Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1 13042369 NMLQEJSQYLJPSC-UHFFFAOYSA-N 471.623 4.177 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(NCc3ccccc3)s2)sc2c1CCC2 13095464 BWQJSTXPOYTOSQ-UHFFFAOYSA-N 460.606 4.218 0 40 JIAB Cc1nc(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)c2cc(-c3ccccc3)sc2n1 13117483 ZXYQUDSHPHKVRE-UHFFFAOYSA-N 478.599 4.336 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1 13505745 OWHRYNCSENPBGE-RUZDIDTESA-N 484.597 4.139 0 40 JIAB CCOc1ccc([C@@H](C(=O)NCc2ccc(OC)cc2)N(CCOC)C(=O)Cc2cccs2)cc1 13505974 FODATHOQEBQBMV-SANMLTNESA-N 496.629 4.231 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13506905 IOKBBZNHBABDQS-AREMUKBSSA-N 489.572 4.160 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2C)cc1 13682098 WMBVBRUVFCIBOW-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB CCCCCc1c(-c2ccccc2)n(-c2ccc(OCC)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15106863 JURSYOISSFOVKK-UHFFFAOYSA-N 485.588 4.474 0 40 JIAB CCOCc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)oc2ccccc12 15853968 YAVJYNNFNHAQJO-IRXDYDNUSA-N 472.563 4.020 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 19221050 SRLQRCHHAWQVQW-UHFFFAOYSA-N 482.563 4.255 0 40 JIAB Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3C[C@H]3CCCO3)c2N)c1 19897440 RLTDFYMTYDXCSF-HXUWFJFHSA-N 479.585 4.086 0 40 JIAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1 19947423 KALROTYDUKRSSG-UHFFFAOYSA-N 465.579 4.095 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 20042655 BALWBQXLRGIRKI-SFHVURJKSA-N 460.596 4.068 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)cc1 20495609 QEQWLERPZSYRET-GOSISDBHSA-N 498.601 4.419 0 40 JIAB COc1ccc(-c2cc(C(=O)N(Cc3ccc(C(C)(C)C)cc3)[C@@H]3CCS(=O)(=O)C3)no2)cc1 21786605 FGLMWSCYEOPXCR-OAQYLSRUSA-N 482.602 4.477 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)c1 21869854 MSGGBYUVGLHZSI-XMMPIXPASA-N 451.592 4.137 0 40 JIAB COc1cc(C(=O)Nc2ccc(F)cc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253410 CKNLUOZGYAZYKW-UHFFFAOYSA-N 458.511 4.061 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 22274881 YXQMWWLSXBTFBQ-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 22276490 CQDSKKOXPOEMHT-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccc(OC)cc1 22367936 QANSUJRXPTWIAK-VWLOTQADSA-N 482.602 4.308 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)N1N=C(c2cccs2)C[C@@H]1c1ccco1 22787200 ZOQSVNHSTUMJPX-UZHKBWCJSA-N 460.603 4.350 0 40 JIAB O=S(=O)(N[C@H]1Cc2ccccc2[C@H]1N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 22920505 DGOIUSRBQKXVIF-IZZNHLLZSA-N 482.049 4.102 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCC(c3nc4ccccc4o3)CC2)C1=O 23534076 KOXQTTSFZZWSSM-NDEPHWFRSA-N 482.540 4.154 0 40 JIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)Nc1ccc(CN2CCOCC2)cc1 23935550 KOHUQHPPSLXINY-UHFFFAOYSA-N 462.619 4.314 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(-n3cncn3)nc2)cc1OC 24979266 UKVWVABEUPWOEL-UKTHLTGXSA-N 493.527 4.184 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1 25337988 YTZNQQSRKZHCRE-VMPITWQZSA-N 475.614 4.267 0 40 JIAB NC(=O)C1CCN(C(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2Cl)CC1 29906389 KYKDQLVLPOUUQB-UHFFFAOYSA-N 454.983 4.009 0 40 JIAB C[C@@H](NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O)c1ccc(F)cc1 30851765 WYZHIUNLZWJXHK-SNVBAGLBSA-N 453.750 4.429 0 40 JIAB O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)NC12CC3CC(CC(C3)C1)C2 32910930 QSLZEXQVMMUHAP-KJYSMBHJSA-N 460.574 4.176 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cc(Cl)ccc4C)c3N)c(C)o2)cc1 33291587 FNTRJEXGWNHIPJ-UHFFFAOYSA-N 466.929 4.485 0 40 JIAB CCOc1cc(OCC)c(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1Br 35108136 PTKUNTIEUXZSHM-RIYZIHGNSA-N 463.284 4.342 0 40 JIAB COc1cccc(CNC(=O)Cn2nc3c(Oc4ccc(C(C)C)cc4)nc4ccccc4n3c2=O)c1 35425010 LYENKYOVGUXQBV-UHFFFAOYSA-N 497.555 4.285 0 40 JIAB COC(=O)c1ccc(C)c(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 40061745 CVMHSDKIKGCMGX-UHFFFAOYSA-N 459.545 4.010 0 40 JIAB COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086860 YSBDCWNNIBWMBU-GOTSBHOMSA-N 452.595 4.029 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2cc(F)cc(F)c2)c1=O 64791397 HNKPVAXVXAUNFQ-UHFFFAOYSA-N 480.446 4.006 0 40 JIAB CCCOc1ccc(CNC(=O)c2cn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)cn2)cc1 71768396 ADSULGUMLQQALO-UHFFFAOYSA-N 460.538 4.334 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cn(-c3ncccc3-c3nc(C(C)(C)C)no3)cn2)cc1OC 71768622 LRGHIMMTJDANAZ-OAHLLOKOSA-N 476.537 4.123 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)c2cccnc2S3)cc2c1OCCCO2 96232745 ZELLDTHYLSNZSE-UHFFFAOYSA-N 463.515 4.245 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(O)c(Br)c2)C1=O)Nc1ccc(F)cc1F 107996319 PCNAPCXFYJZBMW-GIDUJCDVSA-N 469.263 4.108 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222575231 XUFLLKXCEFTSSD-JTQLQIEISA-N 483.468 4.386 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1C(C)C 223346530 WLDJUDFEOZJGEG-NYHFZMIOSA-N 481.014 4.185 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1OCC 223886091 CRCJZFKGBZDDNX-MRXNPFEDSA-N 484.565 4.186 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)N[C@H](C)CC(C)(C)c2ccccc2)s1 224564144 RGUDJBWAPKAQQD-MRXNPFEDSA-N 458.609 4.134 0 40 JIAB COc1ccc(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224726963 RSVHIVVJHIRYHH-KRWDZBQOSA-N 473.411 4.476 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1C 224778449 BONJQTNTJOWIQP-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB COc1cc(CN2CCN(C(=S)Nc3cccc(OC(F)(F)F)c3)CC2)cc(OC)c1OC 225224921 RWKWDFZKZGHYPS-UHFFFAOYSA-N 485.528 4.126 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 225259512 TVCZLSMQFWGQBE-KRWDZBQOSA-N 489.410 4.444 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2C(C)C)cc1NS(C)(=O)=O 225485265 KJABPHWAHFDROE-VXKWHMMOSA-N 485.635 4.021 0 40 JIAB Cc1ccc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CC(=O)Nc2ccccc2)n1-c1cccnc1 225501002 GFWCEJXFAQFHPH-LOSJGSFVSA-N 468.586 4.187 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H]3CC(C)(C)Oc4ccc(C)cc43)C2)cc1 225526241 OLHIYFHPCHRTSQ-DENIHFKCSA-N 456.608 4.123 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1sccc1C 225659450 QIIMHHZFIPCADK-NHCUHLMSSA-N 452.605 4.461 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCC(F)(F)CC2)C1)N1CCOCC1 257285436 PHBUGNJYQURUKO-DEOSSOPVSA-N 498.998 4.402 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(Cl)c4)C3)sc2c1 257298485 RLWNFAQUOMCFSP-REWPJTCUSA-N 475.998 4.191 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@@H](Cc3cccc4ccncc34)C2)cn1 257313590 UTHJLJBHODJZNR-FQEVSTJZSA-N 454.530 4.457 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1 408614674 GDHQRGFIONBCIS-IBGZPJMESA-N 477.586 4.052 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 408624236 GHOXIKNCSVXZLT-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4OC)cc3)C2)cc1 408668028 UPULKYXUENRFIJ-GOSISDBHSA-N 490.512 4.031 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1Cl 408675062 GEXWJEBUPTWPCH-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB O=C1N/C(=C/c2cc(Br)cc(Br)c2O)C(=O)N1Cc1ccccc1F 409065881 NXTJYIOPWXMVDS-MKMNVTDBSA-N 470.092 4.149 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)ccc1O 409225968 RUUKLKREYPPFCA-VCHYOVAHSA-N 462.321 4.473 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)cc1C 409410444 MXYFTBQHLPVTBW-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCC[C@@H](c2ncc(Cc3cccc(Cl)c3)o2)C1 1848353271 GHOWITZRFBUIHI-LJQANCHMSA-N 462.937 4.035 0 40 JIAB CN(C)c1ncc(-c2ccccc2F)c([C@H]2CCCN(Cc3ccnc(N4CCCC4)n3)C2)n1 2037846133 PRFWILDKAAEDOX-IBGZPJMESA-N 461.589 4.119 0 40 JIAB CCOc1ccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875512 RWCGOIZHWCROMF-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1ccc(CCNC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1OC 994442 VOUHVLUXOAWPCR-UHFFFAOYSA-N 470.451 4.405 0 40 JIAB NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Br 997660 ANYNWYORXJXQFH-UHFFFAOYSA-N 464.039 4.039 0 40 JIAB COc1cc(Br)cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c1OC 1176945 BJUHHGBYDCWDSV-OVCLIPMQSA-N 451.704 4.213 0 40 JIAB COc1cccc(NC(=O)CSc2nnc3c4c(nc(-c5ccccc5)n23)CC(C)(C)OC4)c1 1427816 KRYUGWBMTSIJGF-UHFFFAOYSA-N 475.574 4.382 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1 1459945 IZTQEWCKHKZHMQ-LJQANCHMSA-N 478.932 4.317 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1-c1ccccc1 2117888 KWMBXDXVAIDUMA-UHFFFAOYSA-N 472.541 4.398 0 40 JIAB biogenic O=C(C[C@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(F)cc1 2729353 NHXOMSMKBOLROT-NRFANRHFSA-N 451.498 4.496 0 40 JIAB O=C(NCCCSc1ccccc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 3421100 SSLLCBYISZYFRZ-UHFFFAOYSA-N 453.029 4.427 0 40 JIAB CCCCN(C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C)c1nc2ccc(C)cc2s1 3435589 YJRDLQSNGUHOPX-UHFFFAOYSA-N 487.647 4.381 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)nc2s1 3448376 OUYWUXPLRDNLBR-AWEZNQCLSA-N 497.598 4.187 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1)c1ccccc1 6089320 ZCFIVEGUUVYXMS-UHFFFAOYSA-N 473.558 4.018 0 40 JIAB O=C(Nc1cccc2ccccc12)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 8299423 XMUYNSDCIMERJT-JFJDKTSWSA-N 473.558 4.127 0 40 JIAB biogenic,in-vitro CCOc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)c(Br)cc1OCC(=O)OC 8396019 ONOPTFKOOKVTLF-AXLKIAQESA-N 472.357 4.234 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)c(C)c1)cn2CC(=O)Nc1ccccc1 8603498 NLJQQOHXRCCZMO-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB O=C(NCCc1ccccc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 8614047 RBSVSXPYUVGRHN-UHFFFAOYSA-N 485.403 4.173 0 40 JIAB aggregator C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/c3ccccc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 8740157 MYEIVFFUHBZPEL-SIQPSBIZSA-N 479.617 4.102 0 40 JIAB biogenic COC(=O)[C@@H](C)Sc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 9237094 UYSHYDJLQUKKFF-PBHICJAKSA-N 498.630 4.154 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(F)cc1 9237598 JFQNVDHFHWJSKR-SJORKVTESA-N 462.348 4.194 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)c1 9252827 LYJXVSSSOFKZFN-UHFFFAOYSA-N 497.598 4.240 0 40 JIAB COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2cccnc2)N2NC=NC2=N3)cc1 9291820 FFGPKQYCWDKMLY-PKTZIBPZSA-N 471.904 4.326 0 40 JIAB CCOc1ccc(C(=O)N2CCC(Nc3ncnc4c3cnn4-c3ccc(F)cc3)CC2)cc1 9335639 NYNVOQOAVQLIBE-UHFFFAOYSA-N 460.513 4.070 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3OC)scc12 9381489 LJBIPHHYNLVXCE-UHFFFAOYSA-N 497.504 4.033 0 40 JIAB Cc1cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c(C)n1CC(F)(F)F 9464830 LONUGFCREWGNJY-GOSISDBHSA-N 466.485 4.283 0 40 JIAB C[C@@H](c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1-c1ccc(F)cc1)N1CCCCC1 9469442 FYKFBMKPOIXCRD-KRWDZBQOSA-N 494.596 4.031 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1 9561877 PDWTWSXHHMAVKJ-UHFFFAOYSA-N 479.510 4.154 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1C 9580488 CMWZXWWQNFCQBX-MRXNPFEDSA-N 468.453 4.082 0 40 JIAB O=C(Nc1ccccc1)c1cc(Cl)ccc1OCC(=O)N1CCN(C(=O)c2cccs2)CC1 9596266 HWDBPQIEWZXXEP-UHFFFAOYSA-N 483.977 4.017 0 40 JIAB O=C(OCCOc1ccc(Br)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 9634262 SUWUPMBFXOBERW-UHFFFAOYSA-N 465.303 4.384 0 40 JIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(C)cc2C)CC1 9645824 XCLYQTSMQUTGEG-UHFFFAOYSA-N 470.616 4.329 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccco2)C1=O 9690145 BQQLNYSEYAEFRQ-AMGIVPHBSA-N 470.529 4.123 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1 9712293 SIRIGCRYUSZSNJ-SFHVURJKSA-N 475.570 4.206 0 40 JIAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)ccc1O 9713142 DESRJIKGACDAJB-GXWOQWCDSA-N 460.458 4.386 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3cccc(Br)c3)o2)c1 9726919 NTERYNSQDQWDIY-UHFFFAOYSA-N 454.371 4.042 0 40 JIAB CCOc1ccc(-n2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ncccc3c2=O)cc1 9830403 KKOUAKVVAFBXGI-UHFFFAOYSA-N 491.960 4.133 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 9869572 ZGSKXXJPZVZTKP-SNVBAGLBSA-N 459.622 4.110 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1ccc2ccccc2n1 9908448 CAJGYLRFCUGGKO-UHFFFAOYSA-N 475.526 4.449 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3cc(-c4ccco4)on3)o2)c1)N1CCCCC1 9951713 LRDKVFSWDBJUJN-UHFFFAOYSA-N 472.548 4.452 0 40 JIAB CCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1Br 10010400 CQRZJXHQKJJYAF-UHFFFAOYSA-N 480.790 4.422 0 40 JIAB CC1(C)CC(=O)c2sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)nc2C1 10186887 MKFWHKYEJHSQPU-UHFFFAOYSA-N 488.056 4.053 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 10441560 MFSYQTPQPVHSDG-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB CC[C@H](C)N(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)[C@H]1CCS(=O)(=O)C1 11495521 RFAUYYMRCMOPKP-YOEHRIQHSA-N 493.651 4.404 0 40 JIAB COc1ccc([C@@H](NC(=O)C(F)(F)F)c2nccc3cc(OC)c(OC)cc23)cc1OC 12371231 BCAKNGMJQJYGQI-LJQANCHMSA-N 450.413 4.037 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(SCCn3c(=O)oc4ccccc43)nnc12 12521511 VQCQKHXKYWFDCK-UHFFFAOYSA-N 469.526 4.042 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCC[C@H]1Cc1ccccc1 12589155 ZBDQVQOHRKGHLS-SANMLTNESA-N 489.641 4.045 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 12628767 FJVCSNCYOLQFBF-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc3c(c2)OCO3)C(=O)N[C@@H]1c1cccc(C(F)(F)F)c1 12770463 KCBBONYNTDQDSU-HXUWFJFHSA-N 478.423 4.169 0 40 JIAB Cc1ccc(-c2cnc(CCC(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)o2)cc1C 12777081 RGGAKUJXMYBECT-UHFFFAOYSA-N 474.605 4.291 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12811751 HUUWWIABKJVEFZ-UHFFFAOYSA-N 484.330 4.221 0 40 JIAB C[C@H](Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)Nc1ccc(C(N)=O)cc1 12934649 CWQISVPRBJJDHX-AWEZNQCLSA-N 478.961 4.257 0 40 JIAB CN(CCC(=O)Nc1ccc(Br)cc1F)CC(=O)Nc1ccccc1Br 12981111 KLXKINSYIINUFD-UHFFFAOYSA-N 487.167 4.250 0 40 JIAB COc1ccc(CN(C)C(=O)CCN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 12988887 DJLLZPNIUBJSQM-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB Cn1cnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 13121115 VJHCXGJGNLUDQQ-UHFFFAOYSA-N 473.558 4.377 0 40 JIAB O=C(Cn1c(=O)oc2cc(Cl)ccc21)N(Cc1cccs1)c1ccc2c(c1)OCCO2 13163787 VHZKZYXRMKCIKO-UHFFFAOYSA-N 456.907 4.314 0 40 JIAB COc1ccc([C@H](CNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)N2CCOCC2)cc1 14136596 LERQZVCXJHAIMZ-DEOSSOPVSA-N 483.012 4.014 0 40 JIAB O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1 14180952 IWOYDSOFGVIABD-JOCHJYFZSA-N 452.532 4.189 0 40 JIAB CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 14400319 NZLAZACHEBYGFH-DEOSSOPVSA-N 492.572 4.481 0 40 JIAB C[C@H](NC(=O)COC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccccc1)c1ccccc1 15163060 UCRXNUSKKBMVKA-RDPSFJRHSA-N 476.598 4.139 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)Nc2ccc3oc(C)nc3c2)c1OC 15541974 LUYPHAHYESRQQV-UHFFFAOYSA-N 485.493 4.346 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(OC)cc3)co2)s1 16047871 OAGIIEZEZRQPBV-UHFFFAOYSA-N 489.575 4.386 0 40 JIAB O=C1N[C@@H](c2ccc(Br)cc2)[C@H](C(=O)c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1 16156104 KXUBLJCYCHKUIW-KEYYUXOJSA-N 477.664 4.206 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4cccnc4)nn32)cc1 17243809 OJHRAZQGUVJVJL-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc(-n2ccnc2)cc1 18047980 UDJFDZBQGAHGPU-OAQYLSRUSA-N 480.634 4.247 0 40 JIAB Cc1ccc(OCc2nc(C(=O)N3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)cc1 18127901 LLLVEOGHXKLZBJ-UHFFFAOYSA-N 478.618 4.044 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 20009438 NYSRHEWGNMPFAP-UWJYYQICSA-N 472.994 4.116 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 20010329 GCJCQZTUMXCYIG-FQEVSTJZSA-N 452.576 4.072 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 20019979 LUQFDZINBFZKCR-IBGZPJMESA-N 468.575 4.369 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20713835 KNWDFQRLQRIGNW-NDEPHWFRSA-N 499.567 4.419 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1 21579939 UYTKKSGBFMOALW-UHFFFAOYSA-N 479.964 4.329 0 40 JIAB Cc1sc2nc(CS[C@@H](C)C(=O)N[C@@H](c3ccc(F)cc3)c3nccn3C)[nH]c(=O)c2c1C 22195639 NFBQEKXTDCSYNI-LIRRHRJNSA-N 485.610 4.002 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1C 22539580 XGPZHVOIIGNSMF-OFVILXPXSA-N 450.604 4.379 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1 22565705 MUZMARDDHBTYAM-UHFFFAOYSA-N 458.609 4.071 0 40 JIAB C[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCN(CCOc2ccc(Cl)cc2)CC1 22919033 XINGYKQBNKYCGZ-INIZCTEOSA-N 471.907 4.262 0 40 JIAB CC(C)(C)C(=O)Nc1cccc(NCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c1 22958148 REDKTNSSHDGIGF-UHFFFAOYSA-N 460.460 4.321 0 40 JIAB C[C@H]1CCc2c(sc3nc(CN4CCOCC4)nc(NS(=O)(=O)c4ccc(Cl)cc4)c23)C1 25664703 ABLILIPGSMCFAN-AWEZNQCLSA-N 493.054 4.103 0 40 JIAB CCS(=O)(=O)c1ncc(N(Cc2ccccc2)Cc2ccco2)c(C(=O)Nc2ccccc2F)n1 27793127 IZHIYCLKEYVVST-UHFFFAOYSA-N 494.548 4.461 0 40 JIAB COc1cccc(NC(=O)N(Cc2nc3n(n2)CCCCC3)c2ccc(OC)cc2OC)c1 28527968 SVSCGGADONVEQK-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB C[C@H](NC(=O)COc1ccc2ccccc2c1Br)c1ccc(S(C)(=O)=O)cc1 29780190 ROBHSSYAEUEHOB-AWEZNQCLSA-N 462.365 4.262 0 40 JIAB COc1cc(-c2nnc(SCc3cccnc3)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC 30947840 FORWGCRVQKWCJA-UHFFFAOYSA-N 478.530 4.376 0 40 JIAB Cn1cc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c(-c2ccc3c(c2)OCCCO3)n1 32892898 YSUAHGRAYLJIIP-SFHVURJKSA-N 457.534 4.145 0 40 JIAB Cc1cc(NC(=O)c2cc(-c3cccs3)n([C@H]3CCS(=O)(=O)C3)n2)ccc1Br 33325480 KHKVIFJNDBSGJE-AWEZNQCLSA-N 480.409 4.294 0 40 JIAB COc1ccc(CNC(=S)N2CCCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1OC 33724944 KSGUJXZRUUEAHX-UHFFFAOYSA-N 488.963 4.358 0 40 JIAB O=C(Cn1c2ccc(F)cc2c2ncn(Cc3ccccc3Cl)c(=O)c21)NC1CCCC1 35399917 AEGBWVCZYFKMLV-UHFFFAOYSA-N 452.917 4.251 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccccc1)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 36370285 ZSCYGTCCYZXPGP-JPYJTQIMSA-N 459.612 4.118 0 40 JIAB CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 38753760 HDKWQGLCVVGCPQ-QGZVFWFLSA-N 484.574 4.473 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3ccc(Cl)c(C)c3)nnc2c1-c1ccc(OC)c(OC)c1 40372673 NYMJYMUZNGZQDC-UHFFFAOYSA-N 481.940 4.477 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1Br 40414088 VJFZFRAJASOQPH-UHFFFAOYSA-N 482.137 4.172 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2ccc(OCC(F)(F)F)nc2)nn1-c1cccc(C(F)(F)F)c1 46798935 HHJJRKCDZKLJHK-UHFFFAOYSA-N 472.345 4.148 0 40 JIAB O=C(c1ccccc1I)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1 57317294 SSHZWKHQNGSYQZ-UHFFFAOYSA-N 498.645 4.463 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccccc3C)cc2)n1 59313177 WUDPTCBXEIRCQI-UHFFFAOYSA-N 456.593 4.075 0 40 JIAB C[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)c(=O)c3s2)C1 67226122 XJGJREAMTIXIPE-NSHDSACASA-N 485.919 4.400 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2cc(C)nc(-c3cccc(F)c3)n2)CC1 67257298 UJYVYTMHHGRPCG-UHFFFAOYSA-N 452.555 4.041 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(-c3ccc(Cl)cc3)nc(C)c(CCO)c2=O)cc1 67300692 NINHEBZYDLNPCZ-UHFFFAOYSA-N 453.970 4.388 0 40 JIAB CN(CC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1)c1nc2c(Cl)cccc2s1 77196769 CBNKMXIENAXVNQ-UHFFFAOYSA-N 466.997 4.038 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)cc2OC)cc1 96114960 KCOOFAKNTJALDQ-RCZVLFRGSA-N 473.481 4.350 0 40 JIAB biogenic COc1cc(OC)c([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)cc1OC 102765938 CKVGSLAKNHETNL-TZRRMPRUSA-N 494.931 4.417 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1 106745988 XCXNAYZLUXGQIH-NDENLUEZSA-N 468.531 4.000 0 40 JIAB COc1ccc(CNC(=O)[C@@H](C)N(Cc2ccccc2)C(=O)COc2ccccc2Cl)cc1 222725333 NMSBOUSKNUTIJR-LJQANCHMSA-N 466.965 4.461 0 40 JIAB COc1ccccc1N(CCCC(=O)NCCSCc1c(F)cccc1Cl)S(C)(=O)=O 222750346 SCBOVMMMHBNJKB-UHFFFAOYSA-N 489.034 4.084 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1C 223423170 ADLHRJJVJDSMAK-QGZVFWFLSA-N 467.429 4.326 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1 223710558 LGEDAGWHSSLEDT-UHFFFAOYSA-N 494.982 4.202 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccccc2)cc1 223948380 QCWQTRVTUJEUTC-IBGZPJMESA-N 468.575 4.167 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224426174 MBALSYLHPFQZEI-OAQYLSRUSA-N 483.392 4.333 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NCC(C)C)cc1 224473266 PJKLIVDEBFJZIR-GOSISDBHSA-N 491.426 4.334 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCCc1cccc2ccccc12 224551454 NHBUQYGEUKXBKL-UHFFFAOYSA-N 480.630 4.315 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 224677781 MWBNEUXRSOSBFG-RUZDIDTESA-N 471.667 4.150 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(N2CCCCC2)cc1)S(C)(=O)=O 224955852 JDEZJHWFCLWZSR-INIZCTEOSA-N 466.003 4.132 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](c1ccccc1)c1ccc(C)cc1C 225043836 FREPLWQEXFWXMS-HHHXNRCGSA-N 480.630 4.401 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccccc2)cc1 225247754 LKPAIYPJNSEUIB-UHFFFAOYSA-N 480.571 4.048 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(Cl)c(C)c1 225515959 ZMUQCPFLGMOVBC-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 225605300 VSMLOTJUHCRWFV-SBUREZEXSA-N 477.001 4.458 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2cccc(C)c2)cc1Cl 226052352 LPLBYNAJTGWOKC-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1 239425649 UXVPESOBSBQCFP-WGPINCKBSA-N 492.531 4.102 0 40 JIAB CC(C)c1n[nH]c(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257287223 PPBBWKLZJJFPMV-QGZVFWFLSA-N 468.005 4.053 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)C2)c1 408554395 RUZOZKBLLCIDLF-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCC(C)C)c1ccc(Cl)c(Cl)c1 408596693 XMPMLXYICQYQIX-UHFFFAOYSA-N 459.395 4.278 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408656592 FUQXYKCFZHKBRM-KYNGSXCRSA-N 484.936 4.070 0 40 JIAB Cc1ccc(Cl)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(Br)c2)S1 408804158 WODTVJCAZIWPAS-UHFFFAOYSA-N 481.779 4.038 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCOCC3)cc2)cc1 408924930 QSPFVRFVDAZFOR-UHFFFAOYSA-N 479.602 4.189 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1 408925163 KKSOIQVBAMTQFZ-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)[C@@H](C)Oc3ccc(CC)cc3)n2CC)cc1 409152344 IVXZXFJFJQPKBW-GOSISDBHSA-N 495.649 4.237 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c1C 409272552 ZVQRNNYBTVPXSK-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCOc1cc(OCC)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 409379630 YUDCFLAUYWOXIQ-WQRHYEAKSA-N 497.411 4.295 0 40 JIAB CC(=O)c1cccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)c1 409411548 IYMNVPOFNFORPW-UHFFFAOYSA-N 489.446 4.012 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)C[C@@H]2CCCCO2)Cc2ccccc21 643581302 JPNTWMPFGFUKPJ-SANMLTNESA-N 478.637 4.018 0 40 JIAB CNC(=O)c1c(N[C@H](NC(=O)c2cccs2)C(=O)c2ccccc2)sc2c1CCCC2 631746 UXEPNYCKWMKHCL-FQEVSTJZSA-N 453.589 4.099 0 40 JIAB CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NCc1ccccc1 916019 ZPBOXMHYSXNIBA-UHFFFAOYSA-N 461.385 4.048 0 40 JIAB Cc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2)c(Br)c1 940930 REOJSKSASLFZTG-UHFFFAOYSA-N 458.175 4.412 0 40 JIAB Cc1ccc2c(c1)cc(CN(Cc1ccc3c(c1)OCO3)C(=O)NCc1ccccc1)c1nnnn12 1376976 DSHDNBHPUXEDCY-UHFFFAOYSA-N 480.528 4.227 0 40 JIAB CC1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1 1462379 YBIIZJYBBZLKEX-UHFFFAOYSA-N 457.434 4.031 0 40 JIAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc12 2107668 ONUVQKKUQKCXHQ-IBGZPJMESA-N 453.878 4.164 0 40 JIAB biogenic COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2398853 WFALGJSNNQEEKQ-DNQXCXABSA-N 454.461 4.417 0 40 JIAB COc1cc(CCC(=O)OCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc(OC)c1OC 3290814 WFSPUHNGUWHUFJ-UHFFFAOYSA-N 470.547 4.259 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(C)CC(=O)Nc3ccc(N4CCOCC4)cc3)ccc21 3402503 GFDABDQMFAMKGW-UHFFFAOYSA-N 499.615 4.160 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N(CC)CC)nc3sc4c(c3c2=O)CCC4)cc1 3430014 DXVVRGDXTCAAFY-UHFFFAOYSA-N 457.621 4.295 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)CSc2nnc3c(C)cc4cc(CC)ccc4n23)n1 6135387 MTMOVULSGDVCLW-UHFFFAOYSA-N 469.592 4.046 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3O)o2)sc2c1CCCC2 6599710 FTJOEMUWSRNTRF-UHFFFAOYSA-N 459.549 4.290 0 40 JIAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)N(CC)Cc3ccccc3)c2=O)cc1 8593085 SZUAEHGRSLZULG-UHFFFAOYSA-N 491.613 4.278 0 40 JIAB Cc1cccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc23)c1 8595043 ILZRCIVUAYCIMR-AREMUKBSSA-N 492.000 4.244 0 40 JIAB aggregator O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1nc(-c2cccc(Br)c2)cs1 8694166 YBXYXEYKBNCIEK-UHFFFAOYSA-N 484.331 4.210 0 40 JIAB CCCCNC(=O)[C@@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccc(OC)c(Cl)c1 8694515 LSVNKSNNYYNAGT-RTBURBONSA-N 457.987 4.283 0 40 JIAB O=C(CSc1nc(O)cc(=O)n1-c1ccc(Cl)c(Cl)c1)N1CCCc2ccccc21 9129305 ASTZOSSTCPUTLC-UHFFFAOYSA-N 462.358 4.316 0 40 JIAB O=C(CSc1nnc(NCc2ccc(F)cc2)s1)Nc1cc(Cl)ccc1-n1cncn1 9257060 RDRKOYIGILTROS-UHFFFAOYSA-N 475.962 4.254 0 40 JIAB Cc1ccc(NC(=O)CCc2nnc(SCC(=O)N3CCc4ccccc4C3)n2C)cc1Cl 9263721 FPSLGIGWEYZHHQ-UHFFFAOYSA-N 484.025 4.025 0 40 JIAB CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc(OC)cc(OC)c1 9307944 HOZCQAKGHOUWFX-UHFFFAOYSA-N 462.959 4.278 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9377510 KCEFHQMJIRPXAQ-HXUWFJFHSA-N 474.586 4.497 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3cccc(OC)c3)scc12 9381393 KOUFMKYUKIEXOG-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cccc(C(C)=O)c1)Cc1ccccc1 9426959 WIAWLAUTUFURNH-UHFFFAOYSA-N 466.559 4.036 0 40 JIAB CCn1c(CSc2nc(-c3ccccc3)n[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9466354 MLWMTOSYMNIAMO-UHFFFAOYSA-N 482.635 4.308 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1F)Nc1ccc(N2CCOCC2)cc1 9583927 JLPKNCWHQIGQIW-UHFFFAOYSA-N 490.560 4.092 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1OC 9615037 TVYXJTXTONCDJD-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)n2)cc1 9631938 HTYMZRXBMTYHCT-UHFFFAOYSA-N 457.577 4.246 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OCc4ccccc4)cc3)c2)C[C@@H](C)O1 9662032 YISCCHLTNCNXOS-WOJBJXKFSA-N 480.586 4.316 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)cc1 9667469 MLBNUGMPUJWQNI-LJQANCHMSA-N 475.520 4.116 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCc3ccccc3CN3CCCC3)c2)cc1 9715458 XWICKSDCCDNHIA-UHFFFAOYSA-N 479.602 4.022 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cc4oc5ccccc5c4cc3OC)C2=O)cc1 9739829 HDJQPJQJGNGGPO-SANMLTNESA-N 473.485 4.009 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 10707317 XNYVDPKHWBLDRE-QGZVFWFLSA-N 453.608 4.051 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(c2nc3ccccc3o2)CC1 11458040 NGTPKRDYAHSCQH-UHFFFAOYSA-N 482.606 4.166 0 40 JIAB CCc1ccc2oc(C(=O)N(Cc3ccc(C(C)C)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2c1 12062529 HQWRMTNZHROSCL-NRFANRHFSA-N 467.587 4.308 0 40 JIAB Cc1cc(SCC(=O)Nc2cccc(C(=O)O)c2)nc(SCC(=O)c2ccccc2)n1 12491653 QMGMVGZJADAQPJ-UHFFFAOYSA-N 453.545 4.189 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1 12602178 RVNWYCQKIPZJHW-OALUTQOASA-N 474.561 4.072 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccc(OC(F)F)cc2)c1 12605297 UWTXMYQBCPEAPM-UHFFFAOYSA-N 476.501 4.370 0 40 JIAB CCOc1cc(/C=C/C(=O)N[C@H]2CCCc3[nH]c(=O)ccc32)ccc1OCCOc1ccccc1 12729605 COMNJQYMJXURMB-UXZSZYKQSA-N 474.557 4.438 0 40 JIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cccs2)cc1 12774072 IPBCBRXMYQQKFR-UHFFFAOYSA-N 488.587 4.212 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 12796674 AOHLEGFYJGSNQH-HNNXBMFYSA-N 477.302 4.048 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2ccccc2I)c1 12871104 DFRNUGAAWBRCGX-GOSISDBHSA-N 466.319 4.084 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)SCc2cc(OC)c(OC)cc2Br)cc1OC 12937811 ZWZKWNLMSOZVEK-ZDUSSCGKSA-N 484.412 4.422 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)[C@H](NC(=O)c1ccccc1Cl)C(C)C 13097354 VXOCQXJKSMDDCB-HXUWFJFHSA-N 467.349 4.247 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)sc2c1 13141461 TWHBOLROXQJLFF-UHFFFAOYSA-N 465.984 4.385 0 40 JIAB CCC[C@@H](c1nnnn1CCOC)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13499342 ZBAVANQLGGYWOK-VWLOTQADSA-N 474.609 4.056 0 40 JIAB CCOc1ccc([C@@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1OCC 13670917 MFCANKPINMTLCN-GOSISDBHSA-N 490.622 4.158 0 40 JIAB CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(C(=O)N(C)C)cc3)[nH]c(=O)c12 14120751 DBKYKCRXHBBOPA-ZDUSSCGKSA-N 472.636 4.314 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1 14276931 ZJJIPMGNHSYFBH-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB O=C1N[C@@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cccc2ccccc12 15238315 QYDXQXUKOSBYIL-OUTSHDOLSA-N 466.537 4.270 0 40 JIAB COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)cn1 15617244 KQOFLMKFFGRKSJ-UHFFFAOYSA-N 452.319 4.450 0 40 JIAB COc1cccc(-c2nc(COC(=O)CCN3C(=O)[C@H](C)Oc4ccccc43)cs2)c1OC 16193728 BFTWGDUTRZSSEO-HNNXBMFYSA-N 468.531 4.075 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O 16680231 YVUKTMXFCRFVMC-XMMPIXPASA-N 486.524 4.013 0 40 JIAB Cc1cc(NC(=O)[C@H](OC(=O)[C@H](C)Oc2ccc(Br)cc2)c2ccccc2)no1 16815592 MKRVLKRUHFYSGG-IFXJQAMLSA-N 459.296 4.436 0 40 JIAB Cc1ccc(-n2c(=S)sc3c(=O)n(C)c(SCC(=O)NC4CCCCC4)nc32)cc1 17052326 KGSXPNPDINMZSB-UHFFFAOYSA-N 460.650 4.365 0 40 JIAB CN(C)C(=O)[C@H](Sc1nnc(S[C@@H](C(=O)N(C)C)c2ccccc2)s1)c1ccccc1 17889837 YXFQUMUBNMJIGL-QZTJIDSGSA-N 472.661 4.381 0 40 JIAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC[C@H](c1ccco1)N(C)C 21309237 WRYCUFKRUXWDCT-MAUKXSAKSA-N 482.631 4.285 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)c1ccc(F)cc1 22539733 IXVIEEIMOHDBLI-KKSFZXQISA-N 490.984 4.255 0 40 JIAB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCN(Cc2ccc(Cl)s2)CC1 23956448 NUMHGCBIOMFDAJ-UHFFFAOYSA-N 464.978 4.059 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)Nc2ccccc2C)[C@H]1c1cccnc1 28249918 FWHSQJDJHWZDLR-GIBNYFNHSA-N 471.557 4.016 0 40 JIAB Cc1c(C(=O)Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cnn1-c1ccc(F)cc1 30564635 NZUFETYQCJTIAR-UHFFFAOYSA-N 471.539 4.067 0 40 JIAB CSc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 32622119 VJGBWVPVSPSUIA-QFIPXVFZSA-N 485.005 4.436 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCc4sccc4[C@H]3c3cccs3)ccc21 32781509 IIWYVZQESLTWJJ-NRFANRHFSA-N 458.630 4.310 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273881 FUHQXMHNJJCDDM-UHFFFAOYSA-N 490.585 4.329 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CNc3ccc(I)cc3)C2=O)cc1 33395191 HXGHOBRQNZKNEH-YBEGLDIGSA-N 466.300 4.406 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC)c(=O)n2[C@H]1c1cccc2ccccc12 33609820 XOLRCMRFMHDHRC-ASSGYOTOSA-N 498.604 4.350 0 40 JIAB CC1=C[C@@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 35442687 VIUPWKNPDYGEAK-LSQMVHIFSA-N 479.669 4.397 0 40 JIAB biogenic,in-vitro CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2nc(N3CCC(C)CC3)sc2c1=O 38653141 FVRNHHFGPQAZKO-UHFFFAOYSA-N 475.615 4.288 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)C1CCN(Cc2ccccc2)CC1 39761711 VVWHZHDIZLORNI-UHFFFAOYSA-N 467.566 4.477 0 40 JIAB NC(=O)N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 40069744 YQODMTNXHPLVIE-FQEVSTJZSA-N 452.352 4.454 0 40 JIAB COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(OC)cc45)ccc32)c1-c1ccc(F)cc1 40392240 RGUVHZSJEATUHP-UHFFFAOYSA-N 498.518 4.124 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)C2CCN(Cc3nc(-c4ccccc4)no3)CC2)c1 51317137 UZKLAAYCLHKEJL-UHFFFAOYSA-N 450.539 4.385 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)C)c(C)c3)cc2)s1 54360552 SMKGPUMIHMJRCJ-UHFFFAOYSA-N 474.608 4.351 0 40 JIAB COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ncccc4o3)cc2)cc1Br 57327769 JKJZYUDLQNUOFH-UHFFFAOYSA-N 497.374 4.465 0 40 JIAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)C1 62630635 CFVIAQKDUITZSH-JOCHJYFZSA-N 478.570 4.180 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1Cl 67218247 CNMDHVNJJQJWEA-UHFFFAOYSA-N 499.976 4.140 0 40 JIAB C/C=c1\c(=C\c2cc(OC)c3c(c2)OCO3)s/c(=N/c2ccc(N3CCCCC3)cc2)n1CC 100332670 PRTXUGRCZBSVBX-NARXCRKKSA-N 477.630 4.159 0 40 JIAB CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NC4C[C@@H]5CC[C@@H](C4)N5C)cc3n2)s1 102004591 RASUMYLYZWJACP-KBPBESRZSA-N 463.529 4.394 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cccc(C)c1C 222884204 RRPRHPLDZAZADC-RUZDIDTESA-N 460.574 4.077 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2)cc1 223540529 CWWOYSGTJJQBQT-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1Cl 223626172 JQPIGHBMNSCJLU-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 223793166 LXENLXSXLGDGFB-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 224410735 BQSQNEYNZYIXJF-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1 224697504 KHTBZIBGDWOZQH-KRWDZBQOSA-N 461.400 4.332 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c(OC)c1 224801545 LWXBZWZMLHTLNL-GLYQVZKVSA-N 464.591 4.256 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccc(Cl)cc3)ccc21 225032347 NKHXLXDEERXFFW-UHFFFAOYSA-N 487.990 4.087 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(SC)cc2)CC1)c1ccc(OC)c(C)c1 225319116 OOJNAKMHLJKRHW-QFIPXVFZSA-N 476.664 4.394 0 40 JIAB CC(C)CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)s1 225384774 LGYCQKSXDBZKDB-UHFFFAOYSA-N 462.622 4.120 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1 225660270 FPANLKOIMRGOAQ-FTJBHMTQSA-N 498.612 4.277 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c2ccccc2O1 225768742 MAUXFLSEWIFRMF-HXUWFJFHSA-N 474.623 4.440 0 40 JIAB Cc1cc(N2C[C@@H](C)C[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001853 HMMYDPDGSJEIQB-HDICACEKSA-N 471.646 4.441 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)c1ccc(C)c(C)c1)Cc1ccccc1 226045912 FFRVQPJFWFRQEI-UHFFFAOYSA-N 466.603 4.474 0 40 JIAB CCN([C@@H]1CCOC2(CCN(Cc3cccc(-c4ccccc4F)c3)CC2)C1)S(C)(=O)=O 257236410 HCAQFNMODDBFPU-JOCHJYFZSA-N 460.615 4.288 0 40 JIAB C[C@@H]1CCCN(c2cc(C(=O)N3CCC(CC(=O)Nc4ccc5nccnc5c4)CC3)ccn2)C1 257253826 KAKAZZCGRDXPEQ-LJQANCHMSA-N 472.593 4.142 0 40 JIAB O=C1CO[C@]2(CCCN(C(=O)C3(c4ccccc4)CCCC3)CC2)CN1Cc1ccc(F)cc1 257312312 UNIIASGNBNUVPI-MHZLTWQESA-N 464.581 4.448 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 260743400 PLTPZTUNSFULLX-JOCHJYFZSA-N 486.977 4.011 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 408647992 WGFJCTWJRXGWAJ-UHFFFAOYSA-N 459.218 4.054 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC=C[C@H](C)[C@H]3C2=O)cc1 408650716 MUMKUDYDFJWGIY-PEYKTXOXSA-N 464.949 4.474 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3)C(=O)[C@H]2C1 408651893 CNYYCHUIWDSGDB-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(F)cc2)c1C 408657886 NSKNIHORQXFZAU-UHFFFAOYSA-N 451.292 4.106 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408659151 MBYJHYGSTJYABZ-CALCHBBNSA-N 473.312 4.245 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 408661937 OYKGNEOWYRHYKU-OALUTQOASA-N 454.910 4.124 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408675136 SSSKXHPNBZMRGA-UHFFFAOYSA-N 468.575 4.116 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(O)c(Br)c3)C2=O)cc1 409246110 FBVXYWBGAVNSRA-OVCLIPMQSA-N 497.754 4.492 0 40 JIAB CCOCCCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 409325765 AUTFUADCTPDRIR-UHFFFAOYSA-N 493.840 4.381 0 40 JIAB CC(C)C[C@H](C(=O)NCc1cccc(Cn2cnc3ccccc32)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 516772144 PTLBVZXLJAYTGG-MVERNJQCSA-N 484.600 4.067 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccc(F)cc4Cl)CCO3)n2)s1 643550844 PEVGHODYTNYWRO-INIZCTEOSA-N 468.963 4.145 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCc3nnc4n3CCCCC4)ccc21 643579455 ZXWJZDMMSXJCAZ-UHFFFAOYSA-N 494.684 4.462 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2CCc2ccccc2)cc1 650981 SKIPEMJIZDNVDT-UHFFFAOYSA-N 487.585 4.490 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@H]2C(F)(F)F)N1CCN2CCC[C@H]2C1 999584 GPLHYXPUZDDDEK-JYJNAYRXSA-N 453.896 4.117 0 40 JIAB Cc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339255 XVPWXELRDGTCLS-AREMUKBSSA-N 483.528 4.012 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)cc1 1339337 AEOFHUFPXCAUGX-AREMUKBSSA-N 483.528 4.271 0 40 JIAB O=S(=O)(O)c1ccc2c(c1)[C@@H](C(Cl)(Cl)Cl)O[C@H](C(Cl)(Cl)Cl)O2 1733744 AUXCYPIZBNUNMY-JGVFFNPUSA-N 450.938 4.450 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@H](C)CC)ccc12 2093842 WPAANRZIOHWEDO-MZNJEOGPSA-N 471.575 4.353 0 40 JIAB biogenic COc1ccc(-c2cc(=O)oc3cc(OC(=O)CNC(=O)OCc4ccccc4)ccc23)cc1 2149782 ZWFGFIGCNVUVKT-UHFFFAOYSA-N 459.454 4.300 0 40 JIAB biogenic O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1cc(Cl)ccc1Cl 2415374 FITSNZLTVMHLNI-UHFFFAOYSA-N 461.334 4.414 0 40 JIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 2649759 XIKBAJXQYOTCCP-UHFFFAOYSA-N 464.513 4.131 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)c1 3059280 UILDUVDCAVZQOE-UHFFFAOYSA-N 467.572 4.254 0 40 JIAB CCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)sc2c1CCCC2 3299465 TXWDLMOQFCQMKN-UHFFFAOYSA-N 490.647 4.151 0 40 JIAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCc3ccccc3)c(OC)c2)c1C 3309206 FUIDXBCETUPQML-UHFFFAOYSA-N 451.519 4.379 0 40 JIAB COc1cc(CC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 3311196 KMBKSLQPPQYJSO-UHFFFAOYSA-N 461.820 4.109 0 40 JIAB CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6149783 ZVRZNYVYEZRYSC-UHFFFAOYSA-N 455.555 4.115 0 40 JIAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1OC 8430587 MCJXFWBDILNLHZ-FQEVSTJZSA-N 496.629 4.035 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)C3CCCCC3)ccc2C)c(C)c1 8710305 ZLZVLBFGHFIOHU-UHFFFAOYSA-N 457.596 4.048 0 40 JIAB Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 8895888 KSIRQHDTQHAFIN-UHFFFAOYSA-N 463.588 4.451 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2cccs2)s1 8912463 OIAUWDLLORTUFS-UHFFFAOYSA-N 463.027 4.097 0 40 JIAB Cc1nnc2sc(-c3ccccc3NC(=S)NC(=O)c3ccc(Br)cc3)nn12 9064515 CPYVRIKUUDPDBD-UHFFFAOYSA-N 473.381 4.051 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@H](c2ccc(F)cc2)N1C[C@@H]1CCCO1 9192507 GNJVMZOECBQQQE-KXBFYZLASA-N 458.283 4.419 0 40 JIAB COc1ccc(/C=C/C(=O)N2CCC[C@H]2c2cccs2)cc1S(=O)(=O)N1CCCCC1 9244673 KAMPEHPDFBIOJQ-RDELFYGPSA-N 460.621 4.308 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)[C@H](C)Sc1nnc(N2CCOCC2)n1Cc1ccccc1 9256025 PSEOPQBGLNWWPO-SFHVURJKSA-N 461.591 4.316 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)[C@@H](c3ccccc3)C2)c1 9381024 KPRDHRDDLWCNBH-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB Cc1c(NC(=O)CN(C)[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9388378 IYIWUVQZQKTMFB-HXUWFJFHSA-N 497.599 4.368 0 40 JIAB O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 9410383 VQNKVLRVVVPLDJ-UHFFFAOYSA-N 471.391 4.038 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 9556601 UGJSOTSMONUCHZ-LJQANCHMSA-N 476.510 4.493 0 40 JIAB COc1ccc([C@@H](NS(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)c2ccccc2)cc1 9594386 LWSODRNBOUNCLG-NRFANRHFSA-N 478.492 4.055 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 9606480 AUZWNTIUBUZDDY-SFHVURJKSA-N 487.585 4.129 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)CNC(=O)c3ccc(F)cc3)ccc2Cl)c(C)c1 9630946 GEELSZJMKAJMQD-UHFFFAOYSA-N 489.956 4.265 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)N[C@@H]3CCCc4ccccc43)C2=O)cc1C 9782125 JLMARLMUIMBAJI-VAVYLYDRSA-N 467.569 4.293 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N[C@H]3CCCc4ccccc43)nnc2N2CCOCC2)cc1 9949481 NGJFDFDAKIPJNJ-CVDCTZTESA-N 477.634 4.087 0 40 JIAB COc1ccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 9957399 BKCPWSVLLQFZQT-UHFFFAOYSA-N 464.971 4.125 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@@H](C)O4)c(C)s2)cc(OC)c1OC 11972213 MHBRQYSPTUIYLB-LLVKDONJSA-N 469.519 4.116 0 40 JIAB COc1cc(-c2nnc(-c3ccc(C)c(I)c3)o2)cc(OC)c1OC 12290032 OENBRBSUBKKQGQ-UHFFFAOYSA-N 452.248 4.342 0 40 JIAB CCc1ccc(NC(=O)c2cc3ccccc3o/c2=N\NS(=O)(=O)c2ccc(C)cc2)cc1 12437407 IULXVHGENJBZCK-RFBIWTDZSA-N 461.543 4.350 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1 12525911 VAJRONOMHLMBNN-XMMPIXPASA-N 497.617 4.354 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3cccnc3)nc3ccccc23)N2CCOCC2)cc1 12534253 KQCGXYUYZQOUHS-HHHXNRCGSA-N 468.557 4.109 0 40 JIAB Cc1ccc(-c2cc(NC(=O)CSc3nnc([C@@H]4COc5ccccc5O4)o3)on2)cc1 12600834 ZEMSFQYXJCJKCJ-SFHVURJKSA-N 450.476 4.276 0 40 JIAB Cc1cccc(Nc2nnc(SCCOc3ccc(S(=O)(=O)N(C)C)cc3)s2)c1 12640493 UZHAZWUDHZPRBR-UHFFFAOYSA-N 450.611 4.012 0 40 JIAB O=C(c1ccc2c(c1)OCO2)N1CCN(C(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)CC1 12739253 KBMITNHCEYQPMB-UHFFFAOYSA-N 481.508 4.336 0 40 JIAB CCN(CC)[C@H](CNC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3)cc12)c1ccccc1Cl 12789869 MKSNVHJZADGQCR-XMMPIXPASA-N 492.023 4.324 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c3cc2c1C 12890473 GLJOAUXGSXNZQQ-MOPGFXCFSA-N 472.541 4.205 0 40 JIAB biogenic O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc(Cl)cc2Br)C1 12900674 DBLYRECEZDVYAH-AWEZNQCLSA-N 451.748 4.359 0 40 JIAB CCCN(CC(=O)Nc1ccccc1C)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1 12912564 JTUHNCTUPIJXRR-SAPNQHFASA-N 497.661 4.450 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c(C)c1C 13010069 DWOPBJCGVCLVKY-UHFFFAOYSA-N 464.551 4.141 0 40 JIAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1cc(C)n(-c3nccs3)c1C)CCCC2 13014159 LDGHUTMCVVAHSQ-UHFFFAOYSA-N 457.577 4.489 0 40 JIAB CCOc1ccc([C@@H](c2nnnn2C(C)(C)CC)N2CCN(c3ccccc3F)CC2)cc1 13504146 BCOPOXCLFGGCKW-QHCPKHFHSA-N 452.578 4.268 0 40 JIAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1nc2c(s1)CCCC2 13561728 UWNYFBBAXSVVIE-UHFFFAOYSA-N 464.517 4.061 0 40 JIAB CCOc1ccc(CNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 13612688 PQQNZHIPPPKZDS-IBGZPJMESA-N 468.575 4.349 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 13613298 GDENEYYCYQMEKS-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c1 13673417 XMGGTWSCCAEUHR-UHFFFAOYSA-N 482.558 4.096 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(C)c2)nnc1SCC(=O)Nc1ccc(F)c(F)c1 13956421 GEVCHGNVOVEVBV-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 14186353 ORDMUGNPBAVMRT-UHFFFAOYSA-N 487.965 4.141 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2Cc2ccc(OC)cc2)cc1 16742110 OSXHHJDVOVQVNV-QHCPKHFHSA-N 473.456 4.473 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc(OC)cc4OC)ccc32)cc1 16954448 CBCNXYOBDQFBSY-UHFFFAOYSA-N 482.558 4.106 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccccc3)c12 16993188 UUUPKSMJZCQMHE-MRXNPFEDSA-N 452.561 4.080 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)n1 17011678 AAKLCOBNBGPZIA-OAHLLOKOSA-N 489.923 4.075 0 40 JIAB O=C(Nc1ccc(Br)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868325 KKXGZELKSMWCSW-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2ccccc2OC)N(C)S(=O)(=O)c2ccccc2)cc1 19936031 IXWFPPBQQSAALV-QFIPXVFZSA-N 454.548 4.094 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)CC1 20021339 SZVROAKVEOPRBV-KRWDZBQOSA-N 450.988 4.017 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 20036861 ZXERMQVHFWQQJC-INIZCTEOSA-N 450.988 4.404 0 40 JIAB O=C(Cn1cc(/C=C2\N=C(S)N(c3ccccc3)C2=O)c2ccccc21)NCc1ccco1 20058681 PQKIISHQNJYLCA-BKUYFWCQSA-N 456.527 4.224 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 20060941 VSEQJBBXAKTAPD-UHFFFAOYSA-N 496.585 4.241 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)n1 20488100 VIQKFYJVYOIIFD-QGZVFWFLSA-N 454.552 4.115 0 40 JIAB Cc1nc(-c2ccccc2Cl)nc2sc(C(=O)N3CCCC3)c(OCCN3CCOCC3)c12 20677046 RZBZNPPWVDXYLR-UHFFFAOYSA-N 487.025 4.267 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1CCN(Cc2ccncc2)CC1 20716105 ZAVIGKVIKJNSIE-AREMUKBSSA-N 456.546 4.085 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc1 20765758 YFXQEGBTCLPAFC-UHFFFAOYSA-N 464.543 4.257 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)CCC(=O)c2ccc(SC)cc2)sc2c1CCC2 21367425 DTCAWAOGWOPOKT-UHFFFAOYSA-N 475.588 4.280 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 22232560 BYNLAPYLVHKMST-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB Cc1ccc(F)cc1NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232906 LXDXTWNXBULDKC-UHFFFAOYSA-N 460.502 4.257 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2ccc(Cl)cc2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697682 MBYOHSHJZGNXDL-RUZDIDTESA-N 485.987 4.213 0 40 JIAB COc1cc2nc(CSc3nnc(-c4ccco4)n3Cc3ccccc3)[nH]c(=O)c2cc1OC 23983999 ZJKWFSVIUGMLEF-UHFFFAOYSA-N 475.530 4.132 0 40 JIAB Cc1ccc(-c2noc(CCCN3CCN(C(=O)CCc4ncc(-c5ccccc5)o4)CC3)n2)cc1 24822927 XDZAHUURONMIEJ-UHFFFAOYSA-N 485.588 4.410 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)s1 24986546 DJVZSZDNNYXYFT-INIZCTEOSA-N 460.621 4.360 0 40 JIAB C[C@H](C(=O)OCC(=O)N1c2ccccc2Sc2ccccc21)N1C(=O)c2ccccc2C1=O 25424661 VECBTBWHOPXDTH-OAHLLOKOSA-N 458.495 4.044 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1[C@@H](C)Oc1ccccc1 32610693 OGBDTYGENIQPCI-MRXNPFEDSA-N 454.552 4.330 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(C(C)(C)C)cc3)N3CCOCC3)no2)cc1 32622930 WNQBTTWNXJNZAX-XMMPIXPASA-N 463.578 4.451 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(Cc2ccncc2)CC1 32721387 VLHQOTYERBZGBT-VAWYXSNFSA-N 463.585 4.351 0 40 JIAB Cn1c(=O)oc2cc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)c3c[nH]c4ccccc34)ccc21 32754919 ZSPDVFVEHIRZBR-IBGZPJMESA-N 481.961 4.377 0 40 JIAB COc1ccc(-c2cn(-c3ccccc3)nc2C(=O)N2CCC(C(=O)N(C)C(C)C)CC2)cc1OC 32921926 LSYLUZUCTQBJDH-UHFFFAOYSA-N 490.604 4.276 0 40 JIAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)Nc2ccc(C(=O)OCC)cc2)c1 33265094 MSRSAZVNLJHLMV-UHFFFAOYSA-N 480.590 4.310 0 40 JIAB COC(=O)c1cccc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)c1C 33272043 HEBKBDODCVEZDF-UHFFFAOYSA-N 450.516 4.148 0 40 JIAB Cc1ccc(-c2ccc3nn(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(=O)n3n2)cc1C 33309438 OXQZKMLHPLIZBA-UHFFFAOYSA-N 475.858 4.486 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(Cc4cccc(F)c4)c4ccccc34)C2=O)o1 33668721 ZVMNWCBNYRHTAW-MTJSOVHGSA-N 473.460 4.301 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSC1=NC2(CCN(C)CC2)N=C1c1ccc(F)cc1 35372850 FKOFSBJYKJGMPG-UHFFFAOYSA-N 474.989 4.483 0 40 JIAB O=C(Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)Nc1ccccc1 35456460 MESPDMMMKTXSBQ-UHFFFAOYSA-N 468.532 4.246 0 40 JIAB O[C@@H](CN(Cc1ccccc1)C[C@@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 38211802 STEPXTPIBUXRLE-HLHCDTNTSA-N 495.566 4.276 0 40 JIAB in-vitro Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)n(Cc2ccccc2)n1 40056922 LDAUBOBUKUGHHJ-UHFFFAOYSA-N 460.559 4.317 0 40 JIAB COc1ccc(NC(=O)CCNC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1 41155431 ZFQQHVUFYVMCTN-UHFFFAOYSA-N 456.955 4.190 0 40 JIAB O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCCC2)cc1 44873543 SEDQUSBATBXZEW-UHFFFAOYSA-N 495.620 4.323 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)ncn3n2)cc1 49004294 IAINYPKNIXVURH-UHFFFAOYSA-N 482.422 4.074 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)cc2)o1 58982812 ZIIVSGLUIQGCCS-SANMLTNESA-N 467.485 4.019 0 40 JIAB COc1cc(NC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc(OC)c1OC 62001452 SOQFTAWEOYERIN-VGOFMYFVSA-N 485.533 4.313 0 40 JIAB biogenic O=C(O[C@H]1CCCC[C@H]1C(F)(F)F)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 65576359 YQFCJHFLKBAIIC-ZBFHGGJFSA-N 455.445 4.030 0 40 JIAB CCCc1cc(NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)n(-c2ccccc2)n1 79211946 NPLJXAGLNFCWNU-UHFFFAOYSA-N 453.959 4.185 0 40 JIAB Cc1ccc2cc(S(=O)(=O)N3CCN(S(=O)(=O)c4ccc5cc(C)ccc5c4)CC3)ccc2c1 96305781 LNWBEXPYJWULJQ-UHFFFAOYSA-N 494.638 4.305 0 40 JIAB CCOC(=O)c1[nH]c(COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c(C(=O)OCC)c1C 102395726 ZOGOYIBZYSPFJC-KKQCZIFWSA-N 496.398 4.454 0 40 JIAB CCOc1ccccc1[C@@H]1C=C(C(=O)O)Nc2c(C(=O)Nc3ccc(OC)c(Cl)c3)cnn21 102810893 HCBHCTROYQGERA-SFHVURJKSA-N 468.897 4.180 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2Cl)c1 108032083 QJTZYPDTHUIUNT-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)cc1 108108649 NPJNVDPRMLUQRW-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCCCOc1ccc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 113481438 PUTMUSGZJISRKZ-ROUUACIJSA-N 471.648 4.103 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1C 197469512 PXJWXACYLLLCAZ-HSZRJFAPSA-N 485.584 4.033 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 222490168 HYSIHINCIHUZKN-AUSIDOKSSA-N 468.594 4.121 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br 222620640 XGDRDLWGYLLTCU-OAHLLOKOSA-N 473.342 4.284 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)cc1C 223423233 ADLHRJJVJDSMAK-KRWDZBQOSA-N 467.429 4.326 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(CN4CCCC4)c3)c2)CC1 224613627 ZYUBVVWFJSCRKT-UHFFFAOYSA-N 490.069 4.286 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1)N1CCCC1 225742561 BBSPAIWMKJWLEW-UHFFFAOYSA-N 493.610 4.148 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(OC)c1)S(C)(=O)=O 225836125 JXGMHOHCRBMQDV-SFHVURJKSA-N 492.648 4.022 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1 225996622 JRWOKINJZYVMJY-UHFFFAOYSA-N 492.597 4.111 0 40 JIAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)c3cccc(CN4CCCC4=O)c3)n2)cc1 257267450 MHJXNVFXOJKZFU-DEOSSOPVSA-N 456.546 4.252 0 40 JIAB CC(C)C(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1cccc(F)c1)N2C(=O)Cc1ccc(O)cc1 257310066 UDNLMDKAAMUZRO-NLJOTIRTSA-N 452.570 4.323 0 40 JIAB CC(=O)N[C@@H](COC(C)(C)C)C(=O)N1CC[C@@H]2O[C@@H]3c4cc(Cl)ccc4OC(C)(C)[C@H]3C[C@@H]2C1 257326607 WXVZLWWAKYWFCM-WCJMXFJFSA-N 493.044 4.126 0 40 JIAB CN(C(=O)Cc1ccccc1F)[C@@H]1CCCN(C(=O)c2cccc(Oc3ncccn3)c2)CC1 257344799 ZYRWMOBPPRYLJB-OAQYLSRUSA-N 462.525 4.104 0 40 JIAB COC(=O)c1cccc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3C[C@H]3CCCO3)o2)c1 260914412 GRAGZMNOIZJDGT-YFXJRYMSSA-N 463.559 4.280 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCC2 260937246 PTAXREWKOBCQKT-JTSKRJEESA-N 461.027 4.248 0 40 JIAB O=C(NCc1ccc(F)cc1)c1nc([C@H]2CCCN(C(=O)c3ccccc3)C2)n2ccccc12 306143815 YNIWNXTYZWPRFR-NRFANRHFSA-N 456.521 4.423 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3n2NC(=O)C(=O)NCC(C)C)c(C)c1 408578446 UUMLFOFAHPFTBA-UHFFFAOYSA-N 485.382 4.115 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)c1C 408652678 GOVONKXETBVCRD-QGZVFWFLSA-N 473.367 4.218 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]21 408655939 DNOBLCOPLDBMRB-KIXAIZAISA-N 499.350 4.491 0 40 JIAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 408664841 KTSZFVAWIUFRLK-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB CSCC[C@H](C(=O)N1CCCCCC1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 408678463 FOOQKOVQRHEPSH-IOBSORRCSA-N 488.653 4.403 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408786580 KWTDKKLPQZWLMN-WNOSOOIWSA-N 456.564 4.189 0 40 JIAB Cc1nc2ccccc2c2c1C(=O)N(c1cccc(C(=O)OCC(=O)c3cccs3)c1)C2=O 409175928 DZLVZLPLGDYPIS-UHFFFAOYSA-N 456.479 4.445 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3F)CC2)cc1)c1ccccc1 409229166 KQHQJVSBCACPAT-NRFANRHFSA-N 495.620 4.147 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl 409408276 JXXFSTRFIXLENX-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB COc1ccc(Cl)cc1-c1cc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc4n[nH]cc4c3)C2)n[nH]1 512844367 HKNAZUPFIWQJIH-OAHLLOKOSA-N 478.940 4.106 0 40 JIAB COc1ccc(CN2CCC[C@](O)(COc3ccccc3F)CC2)cc1OCCn1ccnc1C 585271700 MVLWBXQUEMNUEN-HHHXNRCGSA-N 483.584 4.214 0 40 JIAB CCc1ccccc1S(=O)(=O)N1CCCCN(C)C(=O)c2ccccc2O[C@H]2CCCC[C@H]21 643562161 ILFKJGSXAWYANB-VWNXMTODSA-N 470.635 4.496 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N(C)C)C12CCN(Cc1cn(C)c3ccccc13)CC2 1549174865 SYLFIBWDBVZPIC-SANMLTNESA-N 472.633 4.249 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2C)sc2c1CCCC2 648282 ABDNHHZTKZXLLP-UHFFFAOYSA-N 470.620 4.254 0 40 JIAB COC(=O)c1cccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 921670 HXLIITCGYGRBCD-DEOSSOPVSA-N 472.545 4.100 0 40 JIAB O=C(O)COc1ccc(Br)cc1/C=C1\C(=O)Nc2ccc(Br)cc21 2113885 MNFFIIITZCYDIF-MLPAPPSSSA-N 453.086 4.168 0 40 JIAB COc1ccc(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)cc1OC 2164384 WYLSGWZVDHQRNX-UHFFFAOYSA-N 462.612 4.004 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2cccc(OC(C)C)c2)n1N 2264054 YOAKZAZQIJWVNR-UHFFFAOYSA-N 476.400 4.248 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)cc1 2370099 JGAWDGFDURGXDL-UHFFFAOYSA-N 468.557 4.493 0 40 JIAB COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1 2797088 PKFDFYDFBKEESC-UHFFFAOYSA-N 460.299 4.301 0 40 JIAB O=c1cc(CSc2nc(NC[C@@H]3CCCO3)c3ccccc3n2)nc2ccc(Cl)cn12 2948698 HWZUUOOGZZYPQS-INIZCTEOSA-N 453.955 4.174 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)c(C)c1 3204340 YNBSSBNRDINQBO-UHFFFAOYSA-N 477.630 4.499 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3ccc(F)c(F)c3)cc2)cc1 3238152 XNZIBEWURBSIFX-UHFFFAOYSA-N 476.501 4.206 0 40 JIAB O=C(COC(=O)c1cc(F)c(F)cc1Cl)Nc1ccc(I)cc1 3238976 UMHPRJMFYLVTLK-UHFFFAOYSA-N 451.594 4.018 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NCc3ccc(OC)cc3)nc3ccccc3c2=O)cc1 3281217 LKAHJTQIHLHPNJ-UHFFFAOYSA-N 475.570 4.202 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C 3412514 LWEFELAOVGEFJQ-UHFFFAOYSA-N 463.603 4.091 0 40 JIAB CN(C)S(=O)(=O)c1cccc(CSc2ncc(-c3ccc(Br)cc3)[nH]2)c1 8719773 XTCGOJWSORZCTL-UHFFFAOYSA-N 452.399 4.382 0 40 JIAB CC[C@H](OC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1cccnc1)C(=O)Nc1cc(C)on1 8723477 BJCVZWPCTUFQHH-QHCPKHFHSA-N 496.527 4.412 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)N(C)C[C@@H]1COc2ccccc2O1 8729146 UCKWUXHUBJWOSL-HXUWFJFHSA-N 455.514 4.460 0 40 JIAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)C2=O)c1 9056434 GSYFORFVPKOZRA-BWKNWUBXSA-N 461.543 4.027 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCCCc3ccccc3)N(c3ccc(Br)cc3)[C@@H]2C1 9061319 ZSLLUHHUIBGTQS-RTBURBONSA-N 465.438 4.157 0 40 JIAB CC(C)n1nccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 9112310 MGJSWWOBINCCTP-UHFFFAOYSA-N 457.943 4.199 0 40 JIAB C[C@@H]1CN(c2ccccc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 9192907 TYZLLRLWFJDLHL-CQSZACIVSA-N 470.360 4.040 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9237336 AOMFLSKTNQVNDS-ZWKOTPCHSA-N 458.385 4.364 0 40 JIAB O=C(CSc1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1)N1CCc2ccccc21 9366488 ITKADEIKTNSBTJ-UHFFFAOYSA-N 454.621 4.374 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2ccccc2)c1)c1ccc(-n2ccnc2)cc1 9378332 XHHIYUSRWDWMEZ-VQTJNVASSA-N 474.586 4.403 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)CC1 9416970 XIBDZIQHQWNTIY-UHFFFAOYSA-N 451.520 4.247 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 9451370 ABMMHAJLZNYBMI-DEOSSOPVSA-N 498.645 4.319 0 40 JIAB C[C@H](NC(=O)CCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1 9462628 HFEDTLDGMRJZOP-HNNXBMFYSA-N 481.405 4.115 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCCC2)cc1 9544600 QGITYMVFZJHSEH-DQEYMECFSA-N 491.657 4.441 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)S[C@H](C)C3)cc1 9560154 AEQCHEWSRYOMPM-OAHLLOKOSA-N 481.599 4.080 0 40 JIAB O=C(Nc1nc(-c2cccnc2)cs1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9632412 RGQGCNRBTVWQCE-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N(C)CCOc1ccc(Cl)cc1 9637869 ZDGXSKVSBVHRHN-UHFFFAOYSA-N 481.014 4.064 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)c2C(N)=O)C1 9714787 CMDIGRGABXRCDK-ZDUSSCGKSA-N 487.578 4.164 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cc4oc5ccccc5c4cc3OC)C2=O)cc1 9739835 HDJQPJQJGNGGPO-AREMUKBSSA-N 473.485 4.009 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(NCc2ccc(F)cc2)s1 9778840 ACYJRSILMMUXPG-CYBMUJFWSA-N 457.556 4.145 0 40 JIAB CCc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(S(=O)(=O)C(F)F)cc3)n2)cc1 9788273 WIMQICZJQRTNFC-UHFFFAOYSA-N 480.514 4.164 0 40 JIAB C[C@H](Sc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)C(=O)NC[C@@H]1CCCO1 9865082 UTRVROUZLZWNSB-JXFKEZNVSA-N 456.999 4.287 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)n1nc(NCc2ccccc2)nc1NCc1ccccc1 9907502 SLUYFBUJJHOFJV-UHFFFAOYSA-N 453.955 4.393 0 40 JIAB COc1cccc(N(CC(=O)Nc2cc(C)ccc2OC)S(=O)(=O)c2cc(C)ccc2OC)c1 10300054 ITOYYXFVPLECPA-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB NC(=O)NC(=O)CCSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 12512965 FRGHLUUNBIFUKS-UHFFFAOYSA-N 469.876 4.284 0 40 JIAB C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)N(C)Cc1ccc(Cl)c(Cl)c1 12541846 KDDQORNMVVHXQY-CQSZACIVSA-N 494.404 4.043 0 40 JIAB CC(C)n1ncc2c(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc(C3CC3)nc21 12552520 TUBVHHVKDNOSMP-UHFFFAOYSA-N 482.591 4.399 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c(C)c1 12569241 OFGBQDYTJNLWCX-GCJKJVERSA-N 454.592 4.101 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)NC[C@@H](C)c3ccccc3)nnc12 12590722 QTQBHDWDRXPEJE-RTBURBONSA-N 477.634 4.491 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)[C@H]1CC(=O)N(Cc2ccccc2)C1 12892417 QHBFOXAPNOBCEU-SFHVURJKSA-N 483.977 4.128 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)N[C@@](C)(c3ccc(C(C)(C)C)cc3)C2=O)c1 13007540 QETLKPCTKRJFSH-DWACAAAGSA-N 493.604 4.132 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCc2nc(-c3cccs3)no2)cc1 13121249 MAIBCBYOCMWHHM-UHFFFAOYSA-N 482.587 4.190 0 40 JIAB CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC(=O)OCc2ccccc2)cc1 13511756 WDNSGTKLRLLEMH-KOEQRZSOSA-N 472.541 4.104 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ncoc1-c1cccc(Cl)c1 13565451 UWBODIZXCQFUOS-UHFFFAOYSA-N 457.895 4.319 0 40 JIAB O=C1[C@@H]2ON(c3ccccc3)[C@H](c3ccc(O)cc3)[C@H]2C(=O)N1c1ccccc1Br 13687549 LCLSABAEKAAFLP-NJDAHSKKSA-N 465.303 4.206 0 40 JIAB COc1ccc(N2C[C@H](c3nnc(NC(=O)c4cccc(Br)c4)s3)CC2=O)cc1 13944287 XSOQXASMYYIFIE-CYBMUJFWSA-N 473.352 4.082 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(C(=O)c2ccccc2C(=O)c2cc(C)ccc2C)CC1 14305680 FBBPGFMDSYPSQV-UHFFFAOYSA-N 483.612 4.493 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](C)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 14926997 AFJOEJAHVLLBMI-CQSZACIVSA-N 456.896 4.302 0 40 JIAB CCCCCCOc1ccc(/C=c2/sc3nc(-c4ccc(OC)cc4)nn3c2=O)cc1OC 16729282 SOLGMKWREFHKHB-CJLVFECKSA-N 465.575 4.342 0 40 JIAB CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1cc(Br)ccc1OC 16735153 MSPFGTDPHXZJTA-GDBMZVCRSA-N 453.358 4.060 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 19523005 WMXJFNQOPJQKDO-UHFFFAOYSA-N 468.985 4.110 0 40 JIAB COc1ccc(OCC(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 19898462 TZXCJRYFJSBKNL-QFIPXVFZSA-N 479.920 4.110 0 40 JIAB Cc1ccn2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OCC(F)(F)F)nc2c1 20006664 XXXPZKASDJRPKR-UHFFFAOYSA-N 496.511 4.011 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008360 UJXLKAHFYQIQOM-UZUQRXQVSA-N 472.607 4.315 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1OC 20048283 ZQNKZJDPJNUBSZ-IBGZPJMESA-N 482.602 4.469 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(OC)cc2)cc1C 22247528 KRNLDIYEYCMKIY-NLFFAJNJSA-N 496.629 4.169 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1 22540028 DHSNNOROFJXEAY-SFTDATJTSA-N 458.624 4.207 0 40 JIAB O=c1[nH]c(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccsc12 22793644 XJFGLUDLJGGDLR-UHFFFAOYSA-N 452.530 4.170 0 40 JIAB CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854862 OPBOTTKVBMYUCX-FQEVSTJZSA-N 473.524 4.388 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1)c1ccc2c(c1)CCCC2 23956819 NMIJZAGHIVNCRF-UHFFFAOYSA-N 480.609 4.270 0 40 JIAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC[C@@H]1COc2ccccc2O1 24858219 ABZWOYPWXJYLNW-WIYYLYMNSA-N 450.922 4.157 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)no2)cc1 27580020 DJVRDEMTUGXWJV-QGZVFWFLSA-N 469.563 4.413 0 40 JIAB CCOc1ccc(C(=O)N2CCN([C@@H](C)c3nc(-c4ccc(C)cc4)no3)CC2)cc1OCC 31562307 IASQSKFVPQQNMQ-IBGZPJMESA-N 464.566 4.361 0 40 JIAB O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccccc1I 32119182 FKYHNWCZXDHNBV-UHFFFAOYSA-N 467.115 4.430 0 40 JIAB Cc1sc2nc(-c3cccs3)nc(NCC(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c2c1C 32809985 VNXXFFCONQCCNG-UHFFFAOYSA-N 450.549 4.257 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N(C)C)ccc3n2)cc1 33087848 JCDVBLBJLVRURW-INIZCTEOSA-N 471.604 4.115 0 40 JIAB O=C(CCCc1nc2ccccc2s1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O 33467035 DOLSALHOGKERSO-XDJHFCHBSA-N 451.573 4.472 0 40 JIAB COC(=O)c1cccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c1C 33618254 UKMWOMVDVSNGDL-MOSHPQCFSA-N 468.531 4.090 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2I)o1 33748280 PBWJGZKTPAWRTH-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C)Cc2ccccc2)cc1C 35374496 RTXPPRVANSSFTH-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB O=C(c1cnc2sccn2c1=O)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 40059995 ZBQIWAIMZCIJDJ-UHFFFAOYSA-N 471.007 4.096 0 40 JIAB COc1ccccc1CN(C[C@H]1CCCO1)C(=O)CCCOc1ccc(C(C)=O)cc1OC 40121177 JJCBBMZMEJNDKZ-JOCHJYFZSA-N 455.551 4.273 0 40 JIAB O=C(NCCOc1cccc(Br)c1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 40157282 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CC(C)(C)c1ccc(OCCNC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224890901 WTQUFYYBJHBFRX-UHFFFAOYSA-N 468.566 4.004 0 40 JIAB Cc1cccc([C@H](NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)c1 225172240 QJSXVVFAZHELDC-NTKDMRAZSA-N 452.576 4.064 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)CC2)cc1 225496363 XNSYFYJUARWZBT-GOSISDBHSA-N 458.624 4.271 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1 225878349 KLVMQNPXTMMKCA-DEOSSOPVSA-N 454.617 4.243 0 40 JIAB COc1ccc(Oc2cccc([C@@H]3CCCN(C(=O)c4ccnc(N5CCOCC5)c4)C3)n2)cc1 257214002 CKBDQZPBMGNTST-OAQYLSRUSA-N 474.561 4.134 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@H]2CCCN(C(=O)C(C)(C)NC(=O)c3ccccc3)C2)n1 257237510 HGVMUVUYMJRUAM-QFIPXVFZSA-N 471.605 4.124 0 40 JIAB COc1cccc(-c2cnc(N)nc2[C@H]2CCCN2C(=O)C2(c3ccccc3)CCOCC2)c1 257259713 KZQKPMQPIRXGMW-HSZRJFAPSA-N 458.562 4.146 0 40 JIAB O=C(c1ccnc(Cc2ccccc2F)c1)N1CCC(Cc2nccnc2-c2ncc[nH]2)CC1 257281504 OPNXCRHUPOEBQD-UHFFFAOYSA-N 456.525 4.087 0 40 JIAB CCC(CC)C(=O)N1CCC[C@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257284887 PESQJJLXLJRZSW-DEOSSOPVSA-N 451.007 4.013 0 40 JIAB COc1ccc(F)c(-c2cccc(CC3(C(=O)N4CCC(N(C)C)CC4)CCOCC3)c2)c1 257293906 QRQWFPSVZQCUKX-UHFFFAOYSA-N 454.586 4.393 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)CN1CCCC[C@@H]1c1nc(N)ncc1-c1cccc(C(F)(F)F)c1 257340552 ZGRGPWWGUZFHIA-LJQANCHMSA-N 487.530 4.261 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 260843242 PTBGGCVEWZLVPO-FZKQIMNGSA-N 459.395 4.424 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)cc1C(C)C 260947429 VOGFFJLWNNZQQO-SJORKVTESA-N 450.576 4.298 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1ccccc1C 408585336 DVEZVOOMDSXEHW-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408612888 ZMFXOVKJXOPTDM-LBPRGKRZSA-N 464.893 4.452 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@@H](C)c5ccccc5)C4)cc3C)C(=O)[C@@H]2C1 408638467 CKTYLWDPGONVAO-FPVCRCAZSA-N 486.568 4.356 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)c1ccccc1 408651119 MXYHSHYPWLWQJX-VUEDXXQZSA-N 471.340 4.265 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]21 408655938 DNOBLCOPLDBMRB-DCZDKMHXSA-N 499.350 4.491 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409074525 VAVVXCRGFVZCFF-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB O=C(CNS(=O)(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 409143815 IHGLZCKRLPIYOX-UHFFFAOYSA-N 471.682 4.038 0 40 JIAB CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC 409214331 WWRGGBRBWVQRRZ-APSNUPSMSA-N 472.357 4.092 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409356225 FTTSJEKNAYJFGO-UHFFFAOYSA-N 477.512 4.286 0 40 JIAB COCCOc1cc(CN2CCC(O)(COc3cc(C)c(Cl)c(C)c3)CC2)ccc1OC 585270123 GEMIZCYSDFIJKP-UHFFFAOYSA-N 464.002 4.397 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CN(C(=O)CCCOc2ccccc2F)CCO1)N1CCCCC1 585282734 AGGLQJSJNMURLH-MUUNZHRXSA-N 498.595 4.064 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2ccc(F)cc2)Cc2ccccc21 643567345 ZGMONDRMVPHGCO-UHFFFAOYSA-N 474.580 4.051 0 40 JIAB CC(C)CCNC(=O)c1ccc2c(c1)OCCCCCNC(=O)CN(Cc1ccccc1)C2 643572616 FQLQUSJAENYBJO-UHFFFAOYSA-N 451.611 4.144 0 40 JIAB CCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)c2cccnc2)c2ccc(F)cc2C1 643572658 LSJONWNMFLZLRI-UHFFFAOYSA-N 454.590 4.358 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 901135 TTZMVYSDAAHJMW-VWLOTQADSA-N 457.534 4.248 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 925899 YFAUIDJVNPJHQM-UHFFFAOYSA-N 458.610 4.467 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Oc2ccc3c4c(c(=O)oc3c2C)CCC4)cc1 2091586 RZIRZVBIBGRLOY-QFIPXVFZSA-N 483.586 4.197 0 40 JIAB COc1ccccc1COc1ccc2c(C)c(CC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c(=O)oc2c1 2111275 INJWYKXINWTLFR-ONOMSOESSA-N 491.584 4.385 0 40 JIAB biogenic C[C@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)C1 2623824 GLCULPGAVUOCAI-IRXDYDNUSA-N 450.564 4.260 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSCc3c(Cl)cccc3Cl)CC2)cc1 2655062 AFWVYADLOLVLHB-UHFFFAOYSA-N 473.447 4.068 0 40 JIAB COc1cccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(OC)c(OC)cc32)c1 2698646 LCSAFFVYWBNDND-UHFFFAOYSA-N 479.554 4.217 0 40 JIAB Cc1ccc(C)c(-n2c(SCC(=O)NCC(F)(F)F)nc3sc4c(c3c2=O)CCC4)c1 3326233 HSJOXXKKMAIOER-UHFFFAOYSA-N 467.538 4.323 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)COc2ccc3c(C)cc(=O)oc3c2)cs1 3449035 HEJSXBROYOIUCN-UHFFFAOYSA-N 478.526 4.170 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 6551675 YWEALAGROXAJGH-HSZRJFAPSA-N 479.606 4.469 0 40 JIAB aggregator COc1ccc(S[C@@H]2CC(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C2=O)cc1 8857011 ASPVRCZWEUOXDB-OAHLLOKOSA-N 459.877 4.094 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nn(-c3cccc(C)c3)ccc2=O)cc1 8917516 BBMHQUQYJBLCCJ-UHFFFAOYSA-N 488.569 4.008 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1nnc2ccccn12 9043626 KYGUPRWHXMPHOY-ZDUSSCGKSA-N 464.922 4.174 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C[C@@H]2CCCO2)c2nc3c(C)cccc3s2)cc1 9065787 NSTGQAWRXNYGIL-FPOVZHCZSA-N 499.658 4.278 0 40 JIAB O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccc(F)cc2)cs1 9120569 FYXPLPVJAWZVMA-UHFFFAOYSA-N 475.929 4.295 0 40 JIAB CCOc1ccc(N(C(=O)c2ccc(Cl)cc2)S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 9206758 MLPSFNXOPXPHIG-UHFFFAOYSA-N 486.933 4.219 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)nnc1-c1ccoc1C 9209309 PBDOXESMRKLZOW-UHFFFAOYSA-N 495.527 4.453 0 40 JIAB O=C(Nc1ccccc1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295312 SRLCGNRKLPDDQK-VXKWHMMOSA-N 461.522 4.394 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccccc2Cl)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328859 GQCSVQSUMLCCBH-IBGZPJMESA-N 485.997 4.362 0 40 JIAB COc1ccccc1Nc1ccc(NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)cc1 9373648 PTZJTORRHUWDTN-UHFFFAOYSA-N 456.593 4.498 0 40 JIAB COc1ccc(-n2c(SCc3nc4ccccc4c(=O)[nH]3)nnc2[C@H](C)N2CCCCC2)cc1 9468394 NJFAWRYOMVKXGK-KRWDZBQOSA-N 476.606 4.352 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1N1CCCCC1 9468593 BTUIPYCINXXSOB-UHFFFAOYSA-N 495.605 4.158 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)cc1 9632524 SJNGIIQNBPKZLC-UHFFFAOYSA-N 474.608 4.060 0 40 JIAB Cc1ccc(C2=NN(C(=O)CCC(=O)O)[C@@H](c3cc4cc5c(cc4nc3Cl)OCO5)C2)cc1 9638723 LIXTVBDZZPQGMI-LJQANCHMSA-N 465.893 4.468 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9974314 OKYYIKIETKSGTF-BJKOFHAPSA-N 489.524 4.395 0 40 JIAB COc1ccc(NC(C)=O)cc1NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 10935626 WHTVMLCNMRQUID-UHFFFAOYSA-N 463.456 4.163 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CSc2nc3ccccc3c(=O)n2CCC(C)C)c1 11829566 GJQCFAHBYWOFQF-KRWDZBQOSA-N 469.607 4.429 0 40 JIAB COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1OC 12361697 DNRQYYOTEONLTJ-OAQYLSRUSA-N 466.481 4.318 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21)c1ccc2c(c1)OCO2 12377269 FIAQSDXSIRBSNF-XMMPIXPASA-N 469.415 4.442 0 40 JIAB O=S(=O)(c1ccc(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2CCO)cc1)N1CCCC1 12428614 JHRQXMXXVYCCTE-QLYXXIJNSA-N 497.564 4.245 0 40 JIAB COc1ccc(CN(C)C(=O)CSc2nnc(NC3CCCCC3)s2)c(OC)c1OC 12793665 LNCASNKYPFJYPX-UHFFFAOYSA-N 466.629 4.059 0 40 JIAB CN1CCCN(C(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c2nc3ccccc3nc21 12904730 WGYCVJYVBCJWDJ-GOSISDBHSA-N 463.969 4.009 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)c3c(C)nn(Cc4ccc(C)cc4)c3Cl)CC2)cc1 13061402 OIVQLWBRQMFBQE-UHFFFAOYSA-N 483.012 4.047 0 40 JIAB CCOc1ccc(OCCOC(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)cc1 13075100 DLBCBZLJEKMTJC-UHFFFAOYSA-N 483.492 4.486 0 40 JIAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)NCc1cccs1 13084098 XEEDZLBFOGODOS-UHFFFAOYSA-N 451.552 4.341 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 13085797 PHPLFUKLXZLTNL-CALCHBBNSA-N 494.596 4.343 0 40 JIAB CCCCSc1nc(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1 13144240 HHNQZJFFSNYUTM-IBGZPJMESA-N 468.531 4.107 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)n1Cc1ccccc1 13164979 NCEDXBRLONGTGC-UHFFFAOYSA-N 493.614 4.275 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1 13506485 SHGIASXGNNOEEN-VWLOTQADSA-N 490.629 4.405 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2ccc(F)cc2)cc1 13649052 DUSJDXKUAKRJHL-KRWDZBQOSA-N 454.523 4.007 0 40 JIAB Cc1ccc(C(=O)NCCCN2CCC(C)CC2)cc1S(=O)(=O)Nc1cccc(C)c1C 13669954 DZVGUIAPVCJMAC-UHFFFAOYSA-N 457.640 4.264 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1)c1cccc(Cl)c1 13677945 JHMJRTKKWGAIGJ-UHFFFAOYSA-N 484.021 4.269 0 40 JIAB O=C(Nc1nnc(CS(=O)(=O)c2ccccc2)s1)C1c2ccccc2Oc2ccccc21 13838940 JFTRZBZXKGUVML-UHFFFAOYSA-N 463.540 4.388 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@H](c2ccc(F)c(F)c2)NC(=S)N1c1ccc2c(c1)OCCO2 14868360 RREOIAMEULEPLO-NRFANRHFSA-N 460.502 4.397 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccccc2OCc2cc(=O)n3ccc(C)cc3n2)cc1 15865462 FWKFUTHAHOPZNA-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2cnc(Cl)c(Cl)c2)c1 15962170 TYXVWUAAQUZGSF-UHFFFAOYSA-N 471.410 4.271 0 40 JIAB O=S(=O)(NCCc1csc2nc(-c3ccccc3)nn12)c1cc(Cl)ccc1Cl 17192308 XGEOPJHZVBFILU-UHFFFAOYSA-N 453.376 4.286 0 40 JIAB Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)sc2ccccc12 17848021 NBHKTLYNZQGFHK-UHFFFAOYSA-N 468.522 4.375 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2c1C 19823487 MMBUTBLCXMWRRV-JOCHJYFZSA-N 492.689 4.305 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 20112415 STWMTUATOVQWHD-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1cc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3ccc(CO)o3)c2)cc(OC)c1OC 20153492 ALNAWKWSCBIHOQ-UHFFFAOYSA-N 476.938 4.245 0 40 JIAB CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20460397 NNQMKAMVNHVGHM-UHFFFAOYSA-N 465.413 4.192 0 40 JIAB CCCn1c(N2CCN(C(=O)c3ccc(OCC)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 20730621 FYVJRMLUIOOASA-UHFFFAOYSA-N 480.634 4.108 0 40 JIAB COc1cc2c(cc1NC(=O)CN1CCN(Cc3ccc4c(c3)OCO4)CC1)oc1ccccc12 22037791 UBZGOIRZGGKOCO-UHFFFAOYSA-N 473.529 4.080 0 40 JIAB C[C@@H](O)Cn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(Cl)ccc2c1=O 22329283 SHLYUKUWKSEJDK-VXGBXAGGSA-N 452.363 4.203 0 40 JIAB C[C@H](Sc1ccc(NC(=S)Nc2ccccc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 22744672 HZLJUJCGYRKNQQ-HNNXBMFYSA-N 486.644 4.262 0 40 JIAB O=C(Nc1ccc(Cl)cc1)c1sccc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 23126497 JDHULDWPJNEQRJ-UHFFFAOYSA-N 479.986 4.304 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(Cc1ccccc1)C(C)C 23175138 APTYDUAINUYGOF-UHFFFAOYSA-N 473.639 4.109 0 40 JIAB COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)OCc1cc(=O)oc2cc(O)ccc12 23556496 XABKFEZBGAVGRN-UHFFFAOYSA-N 460.364 4.069 0 40 JIAB Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccc(F)cc2)n1CCN1CCOCC1 23983428 NSZKLBVUZKJLBX-UHFFFAOYSA-N 479.581 4.181 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3ccccc3SC[C@@]3(C)NC(=O)NC3=O)cc2)cs1 24775442 FLXRVOLAHKUZBE-JOCHJYFZSA-N 452.561 4.061 0 40 JIAB Cc1cc(-c2ccccc2)nc(SCC(=O)NCC(=O)Nc2ccc(Br)cc2C)n1 28031636 ZTEOAPDOGIKUAG-UHFFFAOYSA-N 485.407 4.370 0 40 JIAB Cc1ccc(C)c(NC(=O)CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)c1 32640271 TVYACROWKBPNCF-RTBURBONSA-N 498.457 4.324 0 40 JIAB C[C@@H](C(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)Cc1ccc(C(=O)N2CCCC2)cc1 32796948 NAGSGWXBYZBGMW-SFHVURJKSA-N 456.608 4.162 0 40 JIAB O=C(CCSc1nc2sccc2c(=O)n1-c1ccccc1)Nc1ccc(N2CCOCC2)cc1 32869468 IKXLDLYTQFPRPX-UHFFFAOYSA-N 492.626 4.405 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1nn(-c2cccc(C(F)(F)F)c2)cc1OC 32895846 UJHLOSFPIBNISG-UHFFFAOYSA-N 494.901 4.332 0 40 JIAB O=C(Nc1cccc(-c2nnnn2C2CC2)c1)[C@H]1CCCN1c1ncc(C(F)(F)F)cc1Cl 32932272 JHBYQLVPGYOSPH-QGZVFWFLSA-N 477.878 4.350 0 40 JIAB CC(C)CCN1CCN(c2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)CC1 32932684 DOXAKIZZWOEISV-UHFFFAOYSA-N 471.696 4.420 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cccc(C)c4n3)cc2)cc1 33067890 VDYYWZFXQQPERJ-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc(C)c(F)c4)s3)cc(=O)n2c1 41086318 AJCCCWSQSFMPCB-UHFFFAOYSA-N 456.528 4.238 0 40 JIAB O=C(O)CCCC(=O)N1N=C(c2cccc(Br)c2)C[C@H]1c1nc2ccccc2[nH]1 79112578 UVMHSNNGZNUFRG-SFHVURJKSA-N 455.312 4.258 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 96836091 CLLGEHYTXJBWGU-DLBLZJNESA-N 472.541 4.091 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4Cl)n3N)n2)cc1 109377075 TZNNJBKAEIGCEG-UHFFFAOYSA-N 456.984 4.475 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3C)C2)ccc1Br 138927612 WWJIFDWSMPBOEQ-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB C[C@H]1CCCN(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)C1 216298841 NFZKXAQPRSXCIT-KRWDZBQOSA-N 470.620 4.428 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NCCCc2ccc(OC(C)C)cc2)CC1 216358066 HJPDWEASESDAJO-UHFFFAOYSA-N 472.651 4.073 0 40 JIAB CC[C@H](NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 222606790 JPHZLUCCQXMDLB-FQEVSTJZSA-N 453.004 4.471 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2 222945577 YMNZDXTXQLVPTL-SFHVURJKSA-N 456.608 4.240 0 40 JIAB C[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223288427 IPLKEUGCNUZBLG-LLVKDONJSA-N 471.391 4.305 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1)c1ccc(OC)c(OC)c1 223330435 ASBGMOOGOUOBQI-QGZVFWFLSA-N 466.625 4.450 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(F)cc1 223496760 QMLWQJCQJHSFQO-XMMPIXPASA-N 452.501 4.120 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 223710590 MAPDQVDXZDNQPV-UHFFFAOYSA-N 493.069 4.375 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223898400 NKZRKYDNMOVMOR-SFHVURJKSA-N 454.542 4.006 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(F)cc2)cc1 223903106 XSOPFFBNYNXURY-UHFFFAOYSA-N 476.957 4.042 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)c1C 223903691 VDUHDGPAOWYRAG-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc2)cc1OC 223925194 VVKBLGOYSVIICB-UHFFFAOYSA-N 488.993 4.155 0 40 JIAB CC(C)CSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)s1 224659264 OFMHHUVDMQQMNX-UHFFFAOYSA-N 480.612 4.259 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224691819 INAKMKSSMBNZRT-XMMPIXPASA-N 492.085 4.495 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225363194 IRDFZMNAJRERDC-RTBURBONSA-N 473.573 4.141 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1F 225391973 NLIXRPFAAGYMFK-UHFFFAOYSA-N 452.482 4.076 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 225556350 QPPQNTIOPYZZIX-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2cc(-c3csc(NC)n3)ccc2OC)cc1 226053059 NTSMNZUAYPYMHY-UHFFFAOYSA-N 488.635 4.120 0 40 JIAB O=C(C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257214682 CNAMLGLXGDVDRU-MBSDFSHPSA-N 495.016 4.340 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2ccc(F)cc2)CC1)N1CCCCC1 257226711 FLUUKAZYADMKCQ-UHFFFAOYSA-N 474.598 4.078 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3Cc3ccc(OCC(=O)O)cc3)O[C@@H]21 257268956 MNYBPCVKCAGFLW-WHLIWEHUSA-N 453.535 4.050 0 40 JIAB CN1CCCCC[C@@H]2N(C(=O)CCCN3C(=O)NC4(CCCC4)C3=O)[C@H](Cc3ccccc3)C[C@@]21C 257284849 PEODKLIYELUAPZ-NYULUDCUSA-N 494.680 4.108 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccnn2C2CCCC2)c1 257316860 VHHXVDFDSFHUBN-WCYRKSIYSA-N 479.625 4.210 0 40 JIAB COc1ccccc1Oc1nccnc1C1CCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1 257318108 VMOHWNYGDIOXGU-UHFFFAOYSA-N 468.517 4.149 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 260793334 NSNNZLDSLPIHHP-FZKQIMNGSA-N 459.395 4.424 0 40 JIAB CC(C)CNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408575140 IYZIFVFBHHSJGC-UHFFFAOYSA-N 491.773 4.152 0 40 JIAB COc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c(C)cc(C)cc3C)C2)c(OC)cc1Cl 408590572 HVWQYAMFXNTJHQ-QGZVFWFLSA-N 481.014 4.322 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1 408593379 QBUPIJOUEBZTCN-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)N=C3N=CNN32)cc1 408618170 DTOLXLLURULSMC-QHCPKHFHSA-N 463.538 4.055 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC)cc3)C2)cc1Cl 408621044 KVMAZHSHZJZDHO-QGZVFWFLSA-N 450.988 4.341 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)Nc1ccccc1C(=O)N1CCCCC1 408625294 JGYJKWVENXULJV-UHFFFAOYSA-N 495.576 4.286 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCC(=O)NC2CCCCC2)c(C)cc1Br 408644071 DMEUIJWQEXWHOC-UHFFFAOYSA-N 453.377 4.167 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O 408660078 WHQSEVIZJHOTOV-BBTUJRGHSA-N 450.922 4.310 0 40 JIAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)cc2)c1 408664139 YVFYCLNLAHJICE-NRFANRHFSA-N 487.508 4.002 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1 409202420 QKTPPIOZBAGKFN-HYARGMPZSA-N 489.503 4.335 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C1=O)Nc1ccccc1F 409214308 WXGROIIUYKCSMD-OEAKJJBVSA-N 468.488 4.360 0 40 JIAB COC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc1 409326343 AOVPHCZCAZOZCU-NDENLUEZSA-N 468.531 4.037 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)C2)c1 612072847 QJMOVYSBVAKRAW-DLSSQRCLSA-N 491.676 4.043 0 40 JIAB CCCn1ccc(C(=O)N2CCOc3ccccc3CCCCC3(CCN(C(C)=O)CC3)C2)n1 643563804 XARHLPLBMLQUAB-UHFFFAOYSA-N 466.626 4.169 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(Cc1c(F)cccc1F)CC2 643581771 YZVAADYSJGMFGC-YKSBVNFPSA-N 493.639 4.173 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)Oc2ccc3c(=O)c(-c4ccc(F)cc4)coc3c2)cc1 639733 NUTSGRIWWAINAL-MRXNPFEDSA-N 481.501 4.180 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc3oc(C)c(C(=O)OC)c3c2)cc1 645649 COIRMOGEVCRKJO-UHFFFAOYSA-N 494.525 4.357 0 40 JIAB Cc1cccc(-n2c(=O)c3c(n4c(SCC(N)=O)nnc24)-c2ccccc2CC32CCCCC2)c1 717322 ZIEPKPQNBULFKX-UHFFFAOYSA-N 485.613 4.191 0 40 JIAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(C)(C)C)cc2)C2CCCC2)cc1 933198 LCHPHXXBKGGDGU-UHFFFAOYSA-N 478.680 4.368 0 40 JIAB CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2ccc(NS(=O)(=O)CC)cc2)o1 1329670 GLALUYKNHYTRIV-UHFFFAOYSA-N 474.608 4.354 0 40 JIAB CCOc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)c1 1339330 YVIGTMMXRVBWTM-AREMUKBSSA-N 499.527 4.107 0 40 JIAB O=C(NC(=S)Nc1cccc2nsnc12)c1cc(I)ccc1Cl 1418634 LDDLSQFIWLYKNN-UHFFFAOYSA-N 474.736 4.076 0 40 JIAB COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccc(F)cc3)CC(=O)N21 2118899 GOYNEORKEKYKKI-WNCULLNHSA-N 469.516 4.201 0 40 JIAB biogenic COc1cc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 2413861 AEKGVOXGALTOFV-UZUQRXQVSA-N 479.529 4.160 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccco1 2438851 CYXXXVAVTNXFJM-UHFFFAOYSA-N 455.561 4.456 0 40 JIAB aggregator Cc1ccc(C)c(-n2nnnc2SCC(=O)c2ccc(OC(F)F)cc2OC(F)F)c1 2632766 BGAWAHKPTFKHOV-UHFFFAOYSA-N 456.421 4.457 0 40 JIAB Cc1nn(CCCn2c(SCC(=O)NC3CCCCC3)nc3ccccc3c2=O)c(C)c1Cl 2733808 XNVVLHYQLXZOLZ-UHFFFAOYSA-N 488.057 4.495 0 40 JIAB COC(=O)c1ccc(COC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 3321557 GNQJPIORIRUSAT-XMMPIXPASA-N 474.488 4.178 0 40 JIAB CCOC(=O)c1c(CC(C)C)csc1NC(=O)COC(=O)c1cc(=O)c2ccccc2o1 3347941 YBVQSODQCHTPNQ-UHFFFAOYSA-N 457.504 4.025 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1Cl 3378939 FMSGLQGVUPGJIH-UHFFFAOYSA-N 492.903 4.231 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)cc2C1=O 3433143 OWJVICZKOKOUTQ-UHFFFAOYSA-N 497.857 4.191 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 3503025 CVCZGJHKXWYMFQ-GJZGRUSLSA-N 454.910 4.087 0 40 JIAB C[C@@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)N(C)c1ccccc1 3521904 LTEXDOJADSOZRT-QGZVFWFLSA-N 455.543 4.177 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C(=O)c2cccnc2)c2ccc3oc(=O)sc3c2)cc1C 3653978 RDYKLZSDIROJAB-UHFFFAOYSA-N 454.529 4.210 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3cc(C)ccc3C(C)C)cc2)CC1 4121750 DGMWDYTWTLDKDA-UHFFFAOYSA-N 482.650 4.069 0 40 JIAB O=c1c(-c2ccc3ccccc3c2)ccc2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 4237101 NNKDBNWJUYQNCW-WMZHIEFXSA-N 456.567 4.477 0 40 JIAB biogenic,in-vitro CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NCCCN(C)C)cc2c1 6197773 VAFBEIAHUDYJHH-UHFFFAOYSA-N 454.615 4.058 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)cc2c1 6300798 GBQPIHOWZHZGRN-RDGATRHJSA-N 490.652 4.446 0 40 JIAB CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 6600128 XJBZJHKZBZQRPH-CLJLJLNGSA-N 498.595 4.411 0 40 JIAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1 8396045 IHHGVKYGCZUTEH-XQNSMLJCSA-N 479.602 4.107 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1-c1ccccc1 8685523 FZCHOVNPTGVERJ-UHFFFAOYSA-N 499.614 4.414 0 40 JIAB aggregator O=C(c1cccc(OCc2ccccc2)c1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 8719190 JXFSJCWJKYEUFL-UHFFFAOYSA-N 477.007 4.127 0 40 JIAB COc1cccc(OC)c1C(=O)NC(=S)Nc1cc2nn(-c3ccc(F)cc3)nc2cc1C 8831248 BAHZZNAOVDCMFK-UHFFFAOYSA-N 465.510 4.012 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200276 CKYNBWIRNCTAFV-UHFFFAOYSA-N 451.289 4.380 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 9227393 PQZCUXAHOHGREJ-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COc1ccccc1N1C[C@@H](C(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)CC1=O 9349248 ICUYKERFZZLNQE-SIKLNZKXSA-N 454.530 4.025 0 40 JIAB COc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(-c4ccc(OC)c(OC)c4)cs3)n2)cc1 9365046 YMLOMDQAOYCTIK-UHFFFAOYSA-N 483.575 4.352 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 9367431 CKMBHNYELGMNMX-UHFFFAOYSA-N 498.586 4.309 0 40 JIAB CNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)s1 9416417 BSJVXNMIHHTKHF-UHFFFAOYSA-N 473.649 4.181 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)nnc12 9464345 WCFJGJLAMSWLPS-JKSUJKDBSA-N 467.570 4.341 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc2c(c1)OCO2 9469250 UADFEZNDTMBWJA-HNNXBMFYSA-N 477.521 4.167 0 40 JIAB COc1cc(CNC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1OCc1ccccc1 9476749 KSFHFRKXZNSDDK-GDJIYFAZSA-N 493.604 4.027 0 40 JIAB CCOC(=O)C1=C(CSc2ncnc3sc(CC)cc23)NC(=O)N[C@H]1c1ccccc1 9493631 GASOOAQMCALRKC-SFHVURJKSA-N 454.577 4.217 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N[C@@H](C)c4ccco4)nc3c2)cc1 9593240 RIDSRTYUBSEIGX-AWEZNQCLSA-N 487.559 4.200 0 40 JIAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1nc(-c3ccc4c(c3)CCCC4)cs1)C2=O 9647776 KHOIBSJDIWCMCT-OWJWWREXSA-N 452.580 4.128 0 40 JIAB O=C(Cc1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9662116 RZDLGZHZSPXGTE-UHFFFAOYSA-N 471.804 4.458 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9665091 WSFMGVTXDWFOEX-IRXDYDNUSA-N 491.009 4.038 0 40 JIAB COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC 9724460 OBSRLBUWXFSITG-OAQYLSRUSA-N 481.932 4.124 0 40 JIAB biogenic O=C(CCc1nc(-c2cccs2)no1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 9783519 WALXNCJZJVHCSA-UHFFFAOYSA-N 472.523 4.309 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 9882306 DLBORQDEADFLKL-UHFFFAOYSA-N 458.923 4.204 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 9996076 UZXVATZMLZAPQW-UHFFFAOYSA-N 474.995 4.467 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 10448769 PRBOLJSHZPSNSP-UHFFFAOYSA-N 486.565 4.135 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)C1=O 11288216 ILRSRTVWISZUHD-VWLOTQADSA-N 479.920 4.060 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(CN3CCCCC3)n2-c2ccc(Cl)cc2)no1 12136468 VZYRXAFWKVTFRL-HNNXBMFYSA-N 460.991 4.322 0 40 JIAB Nc1c(S(=O)(=O)c2ccccc2)c(Nc2cccc(F)c2)nn1CC(=O)Nc1cccc(Cl)c1 12415467 WLLHMRZYDOEQOL-UHFFFAOYSA-N 499.955 4.473 0 40 JIAB O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 12465722 HIEOWELKJWHLKO-NSHDSACASA-N 462.405 4.456 0 40 JIAB Cc1ccc(-c2nn(CN(C)[C@@H]3CCS(=O)(=O)C3)c(=S)n2-c2ccc(Cl)cc2)cc1 12536879 MYOYQMPQNCPCOU-LJQANCHMSA-N 463.028 4.109 0 40 JIAB C[C@H]1CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c(Cl)cc2Cl)C[C@@H](C)O1 12563560 VJCCZFLVWPFBET-TXEJJXNPSA-N 461.342 4.183 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccccc1 12790110 GWJPUYYUEZAMLJ-NRFANRHFSA-N 475.973 4.313 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1ccc2ccccc2c1 12822208 UBKIBWBJMHNASO-MRXNPFEDSA-N 458.530 4.396 0 40 JIAB CN(C)[C@@H](CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1c(F)cccc1Cl 12908129 IOSJUQHBGZJFOJ-NRFANRHFSA-N 464.928 4.211 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCCSc2ccccc21 12995081 YTAXOWZBVKDARZ-UHFFFAOYSA-N 451.013 4.270 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C3CCCC3)[C@H](CC)c3nnnn3C[C@@H]3CCCO3)cc2c1 13063671 BLHWHKLADGXHMY-LADGPHEKSA-N 464.614 4.152 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCC1 13064864 SMTLZOMYUXMONH-XUZZJYLKSA-N 464.614 4.206 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccccc3Br)[nH]2)sc2c1CCCC2 13120865 MJIHPCRMOXBPIJ-UHFFFAOYSA-N 492.424 4.004 0 40 JIAB CCOC(=O)Cn1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13498919 LWQXWMWDEPZIHI-VWLOTQADSA-N 494.640 4.227 0 40 JIAB COc1ccc(OC)c([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3cccc(C)c3C)CC2)c1 13504706 VHUVIEZIMDPISM-MUUNZHRXSA-N 498.631 4.267 0 40 JIAB O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Nc1ccc(OC(F)(F)F)cc1 13576894 XKFQONRRRFNKMZ-FQEVSTJZSA-N 475.467 4.473 0 40 JIAB COc1ccc(OCc2nnc3sc(CCc4c(C)nn(-c5ccccc5)c4C)nn23)cc1 13732463 DTYPDPSNCAIFBF-UHFFFAOYSA-N 460.563 4.361 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)cc1 14167265 YACUXJMJDBCYAS-OAQYLSRUSA-N 477.586 4.037 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)cc1 14224161 KUYPRPWSFDDDNQ-UHFFFAOYSA-N 460.577 4.420 0 40 JIAB NC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1 14242665 XFHNSTLLBGXBNZ-NRFANRHFSA-N 463.994 4.360 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 16691837 LSIFZLTWLLUJLY-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccccc3OC)n1N)oc1ccccc12 16756048 FNOPFSQBGNQBIB-UHFFFAOYSA-N 475.530 4.306 0 40 JIAB COc1cc(/C=C2\N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC 16958306 HOQCCCTWTQVFAP-HMAPJEAMSA-N 496.523 4.027 0 40 JIAB O=C(Cn1c(CO)cnc1SCc1cccc(C(F)(F)F)c1)NCc1ccc(F)cc1 17149923 FIRTVWZWTSEDAV-UHFFFAOYSA-N 453.461 4.142 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2[C@@H]1c1ccncc1 17243536 BHXCMBVITLMVFI-XMMPIXPASA-N 498.543 4.294 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)c1 17266690 JRCXYRCLDIBVAG-UHFFFAOYSA-N 486.494 4.405 0 40 JIAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(OC)c(OC)c4)n3)cc21 19820298 OWMUDDNXQOYJSN-UHFFFAOYSA-N 453.520 4.215 0 40 JIAB COc1ccc(/C=C(\NC(C)=O)C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 19929097 AGSDUSOMXQFGHS-QOMWVZHYSA-N 499.611 4.115 0 40 JIAB CCN(CC(=O)Nc1c(Cl)cccc1Cl)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930162 JKXCTIKDMRWEBT-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2ccc(Cl)cc2)CC1 20412599 HYCXODJAMJYOCR-UHFFFAOYSA-N 450.366 4.316 0 40 JIAB CC(C)(C)c1ccc(C(=O)c2cccc(NC(=O)[C@@H]3CN(S(C)(=O)=O)c4ccccc4O3)c2)cc1 20456005 DUHBMAQHEKLMAF-DEOSSOPVSA-N 492.597 4.381 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)[C@H](C)Oc3ccc(C)cc3)cc(=O)n21 21797396 VEZXYEPIGDAPRU-SFHVURJKSA-N 477.590 4.308 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCCc1ccccc1 22107725 OZOCUEYMIUMQBP-UHFFFAOYSA-N 461.591 4.174 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccccc1Br 22248630 SYMYHHFLLNKSBG-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB COc1ccccc1-c1nn(CN2CCN(CCOc3ccccc3Cl)CC2)c(=S)o1 23256921 OAVVJUOOKMNWPI-UHFFFAOYSA-N 460.987 4.189 0 40 JIAB CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OCC 27748436 XFIUGKAHVXFUND-QHCPKHFHSA-N 451.519 4.217 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(Cn2ccnc2)c1)OCc1ccccc1 30584848 QZHFUXHUPRIMAL-SANMLTNESA-N 468.557 4.085 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 30862711 GDBNAGBRXXUQTG-UHFFFAOYSA-N 487.025 4.329 0 40 JIAB CC(C)(C)c1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)n(-c2ccccc2)n1 31712103 LRTCBKJZCIBOCZ-MUUNZHRXSA-N 485.588 4.064 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32640355 BJEGHFVDUJMAGZ-QZTJIDSGSA-N 484.430 4.015 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 32768522 VVILTHBSIHRDEZ-QHCPKHFHSA-N 467.591 4.072 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCc4sccc4[C@@H]3c3cccs3)ccc21 32781507 IIWYVZQESLTWJJ-OAQYLSRUSA-N 458.630 4.310 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1 32894985 QSVOMOROFADMSJ-OAQYLSRUSA-N 478.430 4.084 0 40 JIAB O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1 32901537 BDSWXHQDZIPOLV-VXKWHMMOSA-N 494.592 4.225 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)cc1 38753189 ZUGZFFZKYAWBKN-DVECYGJZSA-N 450.560 4.137 0 40 JIAB Cc1nn2c(nnc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(Cl)cc1 40396019 VBKWTSNJBATRGK-UHFFFAOYSA-N 465.300 4.105 0 40 JIAB O=S(=O)(NC[C@@H](c1c(F)cccc1Cl)N1CCCC1)c1ccccc1Br 48342377 GXRNXTXNQRSWEB-INIZCTEOSA-N 461.784 4.357 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(-c2ccccc2)c2ncn(C(C)C)c(=O)c21 48988684 KYXLIFSXPGNGOQ-UHFFFAOYSA-N 458.518 4.261 0 40 JIAB CCCCNC(=O)c1cccc(-n2ccnc2SCC(=O)c2cc(OC)ccc2OC)c1 57486291 LNVDSWWIRIKTRW-UHFFFAOYSA-N 453.564 4.394 0 40 JIAB COC(=O)c1c(NC(=O)Cn2c(-c3ccc(F)cc3)csc2=O)sc2c1CC[C@@H](C)C2 62580755 XTQYFOCHURXSER-GFCCVEGCSA-N 460.552 4.328 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(Cl)c4C)c3N)c(C)o2)cc1OC 67225390 QFGZKEJNWGYEGO-UHFFFAOYSA-N 496.955 4.493 0 40 JIAB O=C(Cn1ncc2ccccc21)Nc1ccc(Br)c(I)c1 89873289 HGGSTIWAEYNYSH-UHFFFAOYSA-N 456.081 4.042 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 95558939 IQKIODBYROXEDT-HTAPYJJXSA-N 472.975 4.286 0 40 JIAB O=C(c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 96299730 RJNBTBXZQOLDBI-SZPZYZBQSA-N 485.506 4.347 0 40 JIAB O=C(Cn1nnc(-c2ccsc2)n1)N1N=C2/C(=C\c3ccco3)CCC[C@H]2[C@H]1c1ccco1 96908351 GPOWDXAUQHSXPC-YMHFURFOSA-N 460.519 4.411 0 40 JIAB COc1ccc(-c2cc(N3CCCN(C(=O)c4cccc(Br)c4)CC3)[nH]n2)cc1 98211653 DDERIINPGLMOSG-UHFFFAOYSA-N 455.356 4.200 0 40 JIAB CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N3CCC(C)CC3)cc1)n2CC 100821106 CXLYHOODEVNICY-IZHYLOQSSA-N 487.647 4.283 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102761532 ANRGEERIOCQUEH-AOHZBQACSA-N 494.931 4.417 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 223350811 NQAGFWMERCETHF-UXHICEINSA-N 450.988 4.078 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 223470374 SWHBGOZOEAEJPM-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1Cl 224039087 PQUXSWMCDCLMAS-CQSZACIVSA-N 483.790 4.043 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)cc2C)cc1C(=O)N1CCCCC1 224321832 OXTMXVOXHUHUAC-UHFFFAOYSA-N 462.637 4.009 0 40 JIAB COc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1C 224520621 YEZGBIFDNWZDDP-UHFFFAOYSA-N 498.601 4.103 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224674161 BLFGAXQWWZEXAC-HXUWFJFHSA-N 450.579 4.257 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CN(c3cccc(C)c3C)S(C)(=O)=O)cc2)cc1OC 224745687 IHEQEZGLSZJOFD-UHFFFAOYSA-N 482.602 4.217 0 40 JIAB COc1cccc(N(CC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(=O)(=O)c2ccccc2)c1 225207807 ULWXXFXXMZBKMZ-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3ccccc3C)CC2)cc1 225497355 XBIAXASDBSFERA-AREMUKBSSA-N 478.614 4.310 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225633722 BZMPNUAHDCJMCZ-FDDCHVKYSA-N 498.023 4.438 0 40 JIAB S=C(Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)NC1CCCCC1 226007767 JNXUZTHKOIAHAF-UHFFFAOYSA-N 465.671 4.023 0 40 JIAB CC(C)C(=O)N[C@@]1(C)C[C@@H](c2cc(Br)ccc2OCC(N)=O)O[C@H]2C[C@@H](C)CC[C@@H]21 257215306 CPNOZNWJKSLKTR-JYCQOMSASA-N 481.431 4.110 0 40 JIAB O=C(c1ccc(OCCN2CCOCC2)cc1)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1 257241020 HWHRPBWMEDNSTM-VWLOTQADSA-N 493.007 4.485 0 40 JIAB COc1nc(-c2ccc(NC(=O)CSc3ccccc3)cc2)n(-c2ccc3c(c2)OCO3)n1 299817275 QELIXRUQGQOCBE-UHFFFAOYSA-N 460.515 4.402 0 40 JIAB in-vitro COc1ccccc1N1CCN(C(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)CC1 408547561 ZSQMDPIPCBBNAV-UHFFFAOYSA-N 493.629 4.384 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(NC(C)=O)c2)C2CCCCC2)cc1Cl 408614100 YIECSOXZBGZNDT-UHFFFAOYSA-N 494.013 4.269 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1 408615746 CQRITIRBYJHRFD-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1 408619383 LZPAYVPKQVKDHZ-UHFFFAOYSA-N 497.592 4.450 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 408631022 ZDYMEOUPKWYAGK-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408644245 SEZSUJIQHRCNJE-ORYQWCPZSA-N 480.948 4.287 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(C)ccc2C)cc1 408661849 DEEWFXZUDAGSSI-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@@H]21 408670108 XDUMBSWBPOFMBE-YWASFDNLSA-N 498.457 4.203 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)c3)C(=O)[C@H]21 408670684 XRUDIIYGLJNJLI-BUBGVCCWSA-N 499.350 4.491 0 40 JIAB CCCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)c(OC)c2)C1=O 409354044 XEJNGSKHDGRSMQ-MOSHPQCFSA-N 456.520 4.168 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)ccc1OC(C)=O 409355748 KTSWZYLXIAIYPW-XKZIYDEJSA-N 476.510 4.449 0 40 JIAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc(Br)ccc1O 409411568 JIVHTHYKSZYUSL-UHFFFAOYSA-N 459.369 4.115 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)CC(=O)N4)ccc2C)cc1 518273697 UJCLDQFVIBNNON-QGZVFWFLSA-N 463.559 4.090 0 40 JIAB Cc1cc(C)n(CC(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)n1 643559065 KHPGVLQTMYBWTF-RUZDIDTESA-N 473.017 4.145 0 40 JIAB CCC(=O)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1 643580694 MQVNERWVRHKFBD-UHFFFAOYSA-N 465.594 4.184 0 40 JIAB COc1ccc(-c2nc(-c3c(OC)cc(OC)cc3OC)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547139708 YHTAGPALDPJYBP-UHFFFAOYSA-N 464.474 4.412 0 40 JIAB biogenic COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)ccc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 910086 KMDCLORLUIMXAM-NSYGIPOTSA-N 472.593 4.010 0 40 JIAB COc1ccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 918007 GTTXWVFTMGOJDU-UHFFFAOYSA-N 466.534 4.109 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 925815 FCWIETAQXMXDEG-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)C2CC2)cc1 933620 SBFUFDGBQDDATH-UHFFFAOYSA-N 480.627 4.132 0 40 JIAB COC(=O)[C@@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@H](C(C)C)C4 1282656 HDKTYOCJSWKBSP-PBHICJAKSA-N 498.630 4.154 0 40 JIAB COc1ccc(OC)c(NC(=O)c2c(C(=O)Nc3ccc(Cl)cc3)sc3nc(C)cc(=O)n23)c1 1320950 ARBFYIBJYFNAQG-UHFFFAOYSA-N 498.948 4.240 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1 1459944 IZTQEWCKHKZHMQ-IBGZPJMESA-N 478.932 4.317 0 40 JIAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4cccc5ccccc45)CC3)cc21 2346045 PSOVIRHVBIIGON-UHFFFAOYSA-N 488.519 4.366 0 40 JIAB CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nnc1-c1ccccc1OC 2664926 MZJGHUDDVZXJTM-UHFFFAOYSA-N 453.593 4.443 0 40 JIAB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(I)cc2)cc1 3283079 UPSWGGQTVVQYMN-NYYWCZLTSA-N 453.301 4.208 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2sc3ccccc3c2Cl)sc(C(=O)NC)c1C 3421042 RXTPFWUMCKTCAS-UHFFFAOYSA-N 494.978 4.256 0 40 JIAB COc1ccc(-n2c(SCC(=O)N[C@H](C)c3ccccc3)nc3ccc(O)cc3c2=O)cc1OC 3444775 TWQNKIKDDZWLEB-MRXNPFEDSA-N 491.569 4.078 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)C(C)C)c2cc3sc(=O)oc3c3ccccc23)cc1 3654220 JHGPBDUIIHFKQV-UHFFFAOYSA-N 457.529 4.394 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)n2)cc1Br 5927628 CEABYWYOLRPVTN-UHFFFAOYSA-N 473.190 4.441 0 40 JIAB O=C1N(c2cccc(C(F)(F)F)c2)[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 8828022 UHSDMNKGMUETIA-HZPDHXFCSA-N 464.387 4.336 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC(C)C)cc3)cc2Cl)CC1 8897584 MDPGCCVHRVLHNS-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB COc1ccc(C(=O)NC(=O)CSc2nnc([C@@H](C)N3CCCCC3)n2-c2ccc(F)cc2)cc1 9126155 TXCTWKADOYDTHW-QGZVFWFLSA-N 497.596 4.011 0 40 JIAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@H](C)C(=O)Nc1ccc2c(c1)OCO2 9199950 MHIGFXBKQUNVQW-CQSZACIVSA-N 453.520 4.189 0 40 JIAB CCc1ccccc1-n1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nnc1N1CCOCC1 9209130 ZBXWSBRNQQPCGH-SFHVURJKSA-N 491.617 4.382 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302550 KIVJVMXYPVMKTE-GFCCVEGCSA-N 498.556 4.382 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2ccc(Br)cc2c1=O 9507079 HZUXIBAVCCHWSO-UHFFFAOYSA-N 450.333 4.357 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)c1 9549662 ZNKVKXWKSKPLTE-IBGZPJMESA-N 470.529 4.389 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1 9562251 LYIOBURPTTUGTR-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB Cc1cccc(NC(=O)C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1C 9569052 AJVZSYNBZSEMEA-UHFFFAOYSA-N 453.955 4.025 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1 9581489 WWCAJYMUWCKSQB-SFHVURJKSA-N 450.926 4.134 0 40 JIAB Cc1cc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C)c1 9632505 IAXDSGDROCCEFB-UHFFFAOYSA-N 492.597 4.154 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4ccccc4c3)C2=O)c(C)n1C[C@H]1CCCO1 9864334 MFJBZKMUELUZPW-AMGIVPHBSA-N 459.546 4.087 0 40 JIAB Cc1cc(C(=O)CSc2nncn2C(C)C)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O 9909377 GEUIHDIRGLKCRM-UHFFFAOYSA-N 464.595 4.039 0 40 JIAB CCCCn1nnnc1CSc1nnc(-c2ccccc2)n1-c1ccc(OC)c(OC)c1 9909775 ZDKFCPLQLOELSZ-UHFFFAOYSA-N 451.556 4.030 0 40 JIAB COc1ccc(N(CC(=O)NCCCc2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 10110433 HSTOOVSEZOMAQE-UHFFFAOYSA-N 496.629 4.265 0 40 JIAB C[C@@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10276392 KPWYNNWSIUCJGC-QGZVFWFLSA-N 460.596 4.136 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1OC 10301048 XISYMOMNCPAZJJ-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB COc1cc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc(OC)c1OC 10353024 YTPSUKHSJQYGGX-QFIPXVFZSA-N 494.573 4.357 0 40 JIAB COCCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=S)N[C@@H]1c1ccc(-n2ccnc2)cc1 10355815 PIRZARYDVAPDKX-JOCHJYFZSA-N 482.993 4.425 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(C)ccc21 11726360 WPHJWZCVKZURCE-WCWDXBQESA-N 457.621 4.337 0 40 JIAB COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3cc(Br)c(C)cc3OC)c2c1 12420529 VCSXDKDBUWSPBI-UHFFFAOYSA-N 467.385 4.085 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)N2CCCC2)c1 12605058 CRUGIMZSLIRGJN-RUZDIDTESA-N 497.592 4.202 0 40 JIAB Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)CN4C[C@H](C)O[C@H](C)C4)ccc3c2=O)c1 12635929 HWWPDKXFKAZFQL-HSALFYBXSA-N 453.535 4.051 0 40 JIAB Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1 12783763 DZSRWSDKXLICPX-UHFFFAOYSA-N 470.620 4.086 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccco4)nn3-c3ccccc3)CC2)cc1F 12875501 YRWRBMHBYWIBBD-UHFFFAOYSA-N 460.509 4.238 0 40 JIAB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCCCO2 12906429 ACGNUGADIMQQRK-UHFFFAOYSA-N 457.548 4.351 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C3CCCCC3)cc2c1 13494301 NZMGGYRGFLJXJQ-UHFFFAOYSA-N 486.620 4.491 0 40 JIAB Cc1cccc(N2CCN([C@@H](c3ccc(Cl)cc3)c3nnnn3C[C@@H]3CCCO3)CC2)c1C 13504394 OCOHDSNXEJGNGK-UPVQGACJSA-N 467.017 4.034 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506122 LNEVJXGRFSKDSO-NRFANRHFSA-N 487.672 4.430 0 40 JIAB COc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1Cl 13591581 AAVKSUJJSADYEN-FQEVSTJZSA-N 455.942 4.237 0 40 JIAB COC(=O)[C@@H](CC(=O)c1ccc(Br)cc1)c1cc(=O)oc2c(C)c(OC)ccc12 13727218 NGSHGQCDPYAVEC-KRWDZBQOSA-N 459.292 4.402 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2cn[nH]c2c1)c1cc(F)ccc1F 14359061 VQKRURAWZAQNSG-UHFFFAOYSA-N 452.446 4.329 0 40 JIAB CCC[C@H](C)NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 14412563 YXCVJFMXOZPUMZ-INIZCTEOSA-N 483.428 4.266 0 40 JIAB COc1ccc(OCCNC(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 15615454 QYTVFLXHCRGKQC-QHCPKHFHSA-N 452.938 4.405 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 15618397 UQAZZYGUSKBRCA-QZTJIDSGSA-N 486.590 4.011 0 40 JIAB O=C(Nc1nnc(-c2cc(Cl)ccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCC2)cc1 16047596 QGBBEKSFQZNKDW-UHFFFAOYSA-N 467.334 4.080 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@H](c3ccccc3)N(C)C)ccc2C)cc1 16599747 ICVQOPAREGAYHB-HSZRJFAPSA-N 451.592 4.137 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccc(C)cc4)csc3c(=O)n2C)cc1 16846118 CZTDYZOGSSESKV-UHFFFAOYSA-N 479.583 4.488 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCc2nc(-c3cccnc3)no2)sc2c1CC[C@H](C)C2 19816451 IBOGLMGPKQBEHW-AWEZNQCLSA-N 454.552 4.456 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(F)c(F)c1F 20020575 YBLQKFTZUMNTFY-UHFFFAOYSA-N 476.476 4.263 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(SC)cc2)c(Cl)c1 20023420 GADGIJBSPGHGKD-HNNXBMFYSA-N 471.044 4.397 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1OC 20453229 OPQLBDMVDORGTI-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl)c1ccccc1 20483329 OHJZXJYWMVRKRK-OAHLLOKOSA-N 471.966 4.455 0 40 JIAB CCc1cccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccc(Cl)cc2)c2ccccc23)c1 20577333 OXSILHDTEMABCY-VWLOTQADSA-N 480.973 4.064 0 40 JIAB Oc1cc(OCCN2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1-c1n[nH]cc1-c1ccccc1 20589556 FNRRKIJROWUMTC-UHFFFAOYSA-N 498.583 4.375 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 22502081 ANOFUBMQGSTRFV-UHFFFAOYSA-N 495.548 4.211 0 40 JIAB Cc1ccc2nc(CSc3nnc(-c4c[nH]c5ccccc45)n3C[C@@H]3CCCO3)cc(=O)n2c1 23516895 KPWLKQMOLADVIT-SFHVURJKSA-N 472.574 4.214 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)c1ccc(OC[C@H]2CCCO2)cc1 24836210 GKTALORJIOOXIA-HXUWFJFHSA-N 470.522 4.437 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(=O)N1CCCC1 26114538 GBJFVRNGUIGQJG-UHFFFAOYSA-N 455.399 4.208 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)cc1 26118298 DANOILCJTGFXJY-UHFFFAOYSA-N 476.620 4.258 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 27025377 XMFYVVXYXNDXGC-WSDUQJHMSA-N 493.799 4.368 0 40 JIAB COc1ccccc1OCc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1 27980310 LIPXZMRDXFEWFZ-UHFFFAOYSA-N 458.517 4.133 0 40 JIAB CCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208877 PGCQRTJDQBLZAE-UHFFFAOYSA-N 462.593 4.274 0 40 JIAB CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 28228610 FGBGQSFPKSTLTN-NFBKMPQASA-N 455.551 4.352 0 40 JIAB CC[C@H](NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1)c1ccccc1 30855289 CVOIEGHGXVTXNE-QFIPXVFZSA-N 468.575 4.410 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 32895174 BXFUQJZKCVIEEB-QHCPKHFHSA-N 486.634 4.175 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12 33255010 WYVVXFKKNMYDON-UHFFFAOYSA-N 485.569 4.026 0 40 JIAB CCc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4nc(C5CC5)no4)c(=O)c32)cc1 33281205 IBQJKAGWHPVUPJ-UHFFFAOYSA-N 482.544 4.169 0 40 JIAB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4CCc5ccccc54)nnc23)cc1 35396438 RBQSUOXHXICDKA-UHFFFAOYSA-N 467.554 4.023 0 40 JIAB O=C(CSc1ncnc2nc(N3CCc4ccccc4C3)sc12)Nc1ccc2c(c1)OCO2 35533785 FXEQARHFSMUQIK-UHFFFAOYSA-N 477.571 4.109 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2CCCN12 35876615 KEVRPFKPSLACSC-MKXGPGLRSA-N 462.855 4.194 0 40 JIAB O=C(NCc1ccc(Cn2cncn2)cc1)c1ccccc1CSc1nc2ccccc2[nH]1 40049216 YMWLJHPTYGTAQR-UHFFFAOYSA-N 454.559 4.425 0 40 JIAB COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(F)cc45)ccc32)c1-c1ccccc1 40391246 RENJCDYFRVGIRY-UHFFFAOYSA-N 468.492 4.116 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)c4ccccc4C)c3)cc(=O)n2o1 41077248 GOCJFXQAZDRDEI-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2ccc(OC)cc2OC)C1 44803737 WGEBVUSBDREZLC-KRWDZBQOSA-N 450.539 4.291 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O 45922687 ZNIFYSMCSMACMP-UHFFFAOYSA-N 467.982 4.346 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)Nc3cc(OC)ccc3OC)n2)cc1 46012267 HKRKJRATMPENMW-UHFFFAOYSA-N 461.474 4.447 0 40 JIAB CC(C)[C@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ncn(C)c1Cl)N(C)C 48313076 OFNOYRVJLOMZBO-INIZCTEOSA-N 467.850 4.157 0 40 JIAB CCCCN(C)C(=O)Cn1cnc2sc(-c3nc(-c4ccccc4Cl)no3)c(C)c2c1=O 49001710 WLAKFKSWLCOXLL-UHFFFAOYSA-N 471.970 4.395 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3 57504636 DSWPALXLFLDCEO-UHFFFAOYSA-N 463.515 4.060 0 40 JIAB CN(C[C@H]1CCCN(CC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)C1)C(=O)OC(C)(C)C 58229388 OWYYOXLTZRJRQU-GOSISDBHSA-N 459.587 4.246 0 40 JIAB CS(=O)(=O)Nc1cc(C(=O)NCc2cccc(CN3CCCCCC3)c2)ccc1Cl 60239032 PAWWDCFFWFNNHL-UHFFFAOYSA-N 450.004 4.018 0 40 JIAB Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn2)cc1C 64942603 GRIMKWKGEUBHEF-UHFFFAOYSA-N 469.994 4.147 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)cc2C)cc1 67217442 MRDFZAPFXDINEZ-UHFFFAOYSA-N 483.546 4.412 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 89688807 LHJJPZVNIFAQPN-UHFFFAOYSA-N 465.619 4.217 0 40 JIAB CC1(C)C[C@@H](n2nc(O)c3c2NC(=O)CS[C@@H]3c2ccccc2OCc2ccccn2)CCO1 96117635 FMTLGGBNNKIBGJ-HTAPYJJXSA-N 480.590 4.468 0 40 JIAB CC(C)C[C@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100164796 JEXSZTVPKBXZFV-SOFFMGJWSA-N 497.570 4.392 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2cc(F)ccc21 100821154 KREKZNZLFRKDJZ-VSCHHLFUSA-N 475.611 4.270 0 40 JIAB CCOc1ccc2nc(NC(=O)c3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3)sc2c1 101420693 NISPBPSKPMKCEF-PBFVBANWSA-N 459.527 4.259 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]3OC(C)=O 118917634 MQMDKPZWEWBJGP-JHLLCLOLSA-N 464.643 4.108 0 40 JIAB O=C1COc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1 142028457 PMKMNTBZJOXTJW-UHFFFAOYSA-N 450.366 4.306 0 40 JIAB COC(=O)c1cn(C(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c2ccccc12 222637650 KPYZZAZFFSLELA-UHFFFAOYSA-N 462.955 4.276 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC(C)(C)C)c1 222851190 DZFZRCHRIUULTR-MRXNPFEDSA-N 462.974 4.068 0 40 JIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223121276 HUYVBSNVBOJPEQ-QHCPKHFHSA-N 464.949 4.345 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccccc1 223270609 USUUDTXPCSVBNH-DEOSSOPVSA-N 450.966 4.495 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 224085551 NJCDGXXQTKADMZ-UHFFFAOYSA-N 452.576 4.475 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)s1 224582249 ZWTDEFVTRMQXOL-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)s2)cc1 224733057 QKZPEQGBVMQKSC-UHFFFAOYSA-N 482.562 4.487 0 40 JIAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)S(C)(=O)=O 224765897 LWWIDQIWKBTYAT-UHFFFAOYSA-N 470.566 4.081 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(N4CCCC4)cc3)cc2)cc1OC 224911152 JIDZBAARGCCEDO-UHFFFAOYSA-N 495.601 4.381 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 225439571 GERBHVDWAXOPMG-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc2c(c1)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c3ccc(Cl)cc3)C1)CC(C)(C)O2 225553727 JMZQAHWRLFVQNG-IIBYNOLFSA-N 493.025 4.168 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCc4ccccc4C3)nc(NC(=S)NCc3ccco3)n2)C1 225912349 RSAKWWQLKINLEY-GOSISDBHSA-N 462.623 4.355 0 40 JIAB Cc1[nH]c2ccc(CNC(=O)CN3CCOC[C@@H](Cc4ccc5ccncc5c4)C3)cc2c1C 257206574 BEBKUXGQTSHWFV-QHCPKHFHSA-N 456.590 4.140 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257218334 DCTLUXLSRYKLKK-DBKYJMENSA-N 474.598 4.074 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2C[C@@H](c3ccccc3)[C@H]3[C@@H]2CCCCCN3C(C)=O)c(Cl)c1 257236806 HDVYSZJABASOLE-LNBJVWSJSA-N 497.039 4.496 0 40 JIAB COc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2cc(OC)ccc2C(=O)O)c1 257333125 YAGNEIQVZDTTFX-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)N3CCc4cc(Br)ccc43)C2)c1 260825516 HCINTBFFWDRBIN-SFHVURJKSA-N 477.424 4.056 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccc(Oc2ccccc2)cc1 408626191 USYAIQVGGGKHPO-OAHLLOKOSA-N 460.939 4.446 0 40 JIAB CC(C)COC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccccc2C(F)(F)F)c1 408667320 SNXFIGRLWCNHAW-UHFFFAOYSA-N 494.466 4.419 0 40 JIAB Cc1ccc(C2=S=C(NC(=O)c3ccc(N(Cc4ccccc4F)S(C)(=O)=O)cc3)N=N2)cc1 408717948 IJSYGDBGQVXKBQ-UHFFFAOYSA-N 496.589 4.295 0 40 JIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)c1 409226168 SNQSJOBGAYDXKJ-VCHYOVAHSA-N 462.321 4.386 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 409356420 GNPDPKUKIMMSPQ-JTQLQIEISA-N 485.422 4.283 0 40 JIAB Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)c1 585270622 NOEPARFOXAZCAX-UHFFFAOYSA-N 487.040 4.446 0 40 JIAB O[C@@]1(COc2ccc(F)c(Cl)c2)COCCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C1 585287902 URDBDVQGDBUQON-DCEDVJGZSA-N 463.977 4.010 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccc(F)cc3)CCO2)C1=O 643556826 PZNQKHRCQXHGSB-GDLZYMKVSA-N 496.623 4.400 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)COc2ccccc2C1=O 643580298 UIARSHSMJLARJO-UHFFFAOYSA-N 490.604 4.137 0 40 JIAB CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N1CCC(c2ccnc(Nc3nccs3)n2)CC1 2037836042 NHIDACVYAOPLDH-GOSISDBHSA-N 472.615 4.172 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1 923216 SBHDBFZQXVFVKL-UHFFFAOYSA-N 476.554 4.265 0 40 JIAB CCCOc1ccc(/C=c2\sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1 1834717 ZIABITRAVJYWHQ-QRVIBDJDSA-N 471.538 4.233 0 40 JIAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CC[C@]5(O)CCCC[C@@H]5C4)ccc23)cc1 2112221 QNTYLYQFGRWIJX-PIIWDFAUSA-N 477.557 4.309 0 40 JIAB biogenic O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)Nc1ccccc1C(F)(F)F 2242243 SXCQSZZIKLYPIZ-UHFFFAOYSA-N 456.453 4.474 0 40 JIAB CCOC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@](C)(CC)OC3 2262222 JPYRGGKCVXFPJV-QHCPKHFHSA-N 458.605 4.403 0 40 JIAB Cc1cccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)c1C 2291500 LEJHBGCGPFOTRN-UHFFFAOYSA-N 465.513 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2c(C)cc(=O)oc2c1 2644942 XBXXNSBBLNKPJZ-UHFFFAOYSA-N 490.537 4.114 0 40 JIAB C[C@@H]1CCc2c(sc3ncnc(N4CCN(S(=O)(=O)c5ccc6ccccc6c5)CC4)c23)C1 2658484 GJUWUGXOCAARHH-QGZVFWFLSA-N 478.643 4.480 0 40 JIAB C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O 2661743 HNFPHRDBTIOMJO-BTDLBPIBSA-N 451.367 4.163 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3)Nc1ccc2c(c1)OCO2 3299970 VMPMJGITGROKRG-UHFFFAOYSA-N 491.594 4.455 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)c1 3367028 ITBOAFQISMRPKT-UHFFFAOYSA-N 466.559 4.160 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)NC[C@H]1COc2ccccc2O1 8725964 MHQIHHVGLAUOAZ-IBGZPJMESA-N 493.976 4.031 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3ccc(F)c(Cl)c3)cc2N1 8759832 WLVSGKAOIWZKBK-UHFFFAOYSA-N 495.919 4.484 0 40 JIAB CC1(C)Cc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)c2ccccc2)CO1 8769871 YODTURFZCAJMCM-UHFFFAOYSA-N 460.555 4.007 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)c(C(=O)OCC)c1C 8915584 ITEPWHCNLJCJIJ-UHFFFAOYSA-N 457.504 4.385 0 40 JIAB CNC(=O)[C@H](c1ccc(Cl)cc1)N(C)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl 9052119 AOOHHVRJFYOXBS-HNNXBMFYSA-N 455.285 4.120 0 40 JIAB CCn1c(S[C@@H](C)C(=O)c2cccc(Cl)c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9093012 ODOLMDPVPUZLLG-HNNXBMFYSA-N 494.038 4.094 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2cccs2)cc1 9125091 YTJNCDTTYLMGDQ-BVAGGSTKSA-N 459.571 4.046 0 40 JIAB COc1ccc(NC(=O)c2cnc(C)cn2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 9130159 HFXZFISPWNHKLL-UHFFFAOYSA-N 467.334 4.154 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1C 9284589 LFPMCBGOQFAURG-QFIPXVFZSA-N 471.586 4.046 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2CCC(C)C)cc1 9287996 YIIQRHVYTCQEBE-JOCHJYFZSA-N 465.550 4.384 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)sc1C 9289772 YVLCRRDEQQFBMP-AAEUAGOBSA-N 479.031 4.152 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)cc1OC 9382121 QQRYHBXNSFKQPM-QFIPXVFZSA-N 479.558 4.067 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)cc1OC 9382122 QQRYHBXNSFKQPM-JOCHJYFZSA-N 479.558 4.067 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2cc(OC)ccc21 9393445 LELNUHHNKRFBCW-PGIRIEJUSA-N 473.620 4.036 0 40 JIAB Cc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1C(=O)Nc1cccc2ncccc12 9461808 ACXWIOGPRPHHGS-UHFFFAOYSA-N 463.534 4.456 0 40 JIAB CN(Cc1ccccc1F)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 9487418 MHHXEEPJTPMRAO-UHFFFAOYSA-N 470.522 4.060 0 40 JIAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NC1CCN(Cc2ccccc2)CC1 9531778 DQKLSRQUWWHLHL-UHFFFAOYSA-N 484.552 4.325 0 40 JIAB biogenic CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2cccc(OC)c2)CC1 9645932 CPQZWEPOQJHIFS-UHFFFAOYSA-N 486.615 4.111 0 40 JIAB O=C(COc1c(I)cc(Cl)c2cccnc12)OCC(=O)c1ccc(F)cc1 9703941 KUSXHJXDPKRXIN-UHFFFAOYSA-N 499.663 4.437 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3cccc(C(=O)NC4CC4)c3)c2)C1 9713750 OIVVLUZERXHAQC-HZPDHXFCSA-N 490.025 4.151 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1O 9781109 AJVMRVBKSVFXOH-UHFFFAOYSA-N 492.903 4.112 0 40 JIAB CCOC(=O)c1sc2nc([C@H](C)OC(=O)c3c4c(nc5ccccc35)CCC4)[nH]c(=O)c2c1C 9955705 WWLLKJFTEDEFJH-ZDUSSCGKSA-N 477.542 4.425 0 40 JIAB O=C(NCc1ccccc1CN1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 10055170 GCPHDXNODQHZSS-UHFFFAOYSA-N 469.632 4.465 0 40 JIAB COc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)cc1 12415044 OSBDPIRFELEHKS-UHFFFAOYSA-N 464.909 4.483 0 40 JIAB COc1ccc(CCNC(=O)c2ccc3c(=O)n(-c4ccccc4F)c(=S)[nH]c3c2)cc1OC 12509144 ZLYHQZYIMRXEEN-UHFFFAOYSA-N 479.533 4.177 0 40 JIAB O=C(NCCCN1CCCCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12527143 PDMSTURCDLANIX-UHFFFAOYSA-N 454.578 4.147 0 40 JIAB CN(C(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cn1)C(c1ccccc1)c1ccccc1 12537731 OWPKEKHUYPONHV-UHFFFAOYSA-N 481.643 4.206 0 40 JIAB C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12733113 FVYKMKPDLWXXRZ-LBPRGKRZSA-N 482.381 4.112 0 40 JIAB O=C(CSc1nnc(NCCc2ccccc2)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 12818985 IHGIGNKUWHZMBZ-IBGZPJMESA-N 482.631 4.420 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O 12858911 KBNKRXSFXXEYCG-DEOSSOPVSA-N 497.617 4.163 0 40 JIAB CC(C)[C@H](C(=O)O)n1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1 12907168 NEQFUNTUHOTIQX-KBXCAEBGSA-N 456.593 4.358 0 40 JIAB COc1cc(C(=O)NCCc2nc3ccccc3n2Cc2ccccc2C)cc(OC)c1OC 13017374 NLYIXDIEYQXCLY-UHFFFAOYSA-N 459.546 4.391 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1 13028505 HMSOEJATQAPGOC-GOSISDBHSA-N 484.585 4.244 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13030040 IOUVCVXPSIDKGM-MUUNZHRXSA-N 499.590 4.442 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12 13085775 BPPDONYENCNCQB-IAGOWNOFSA-N 494.596 4.343 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)C3(c4nnnn4C4CCCCC4)CCCC3)cc2c1 13501242 CLGFCDRNOVLTMP-UHFFFAOYSA-N 494.640 4.072 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)s1 13502583 PDSJNXVTMSPCAZ-JTQLQIEISA-N 485.664 4.486 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccco1 13507642 PMMYPOBINBKCSL-VWLOTQADSA-N 477.561 4.388 0 40 JIAB COc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc1OC 13514060 KGZUVUOANUNMRP-NDENLUEZSA-N 465.918 4.296 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H](C)SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 13572904 BQIBNYGKGYPWSR-SCTDSRPQSA-N 455.649 4.184 0 40 JIAB O=C1OC(c2ccc(I)cc2)=N/C1=C\c1cc2c(cc1Cl)OCO2 13574951 ILIXFYYYFYTWST-ACAGNQJTSA-N 453.619 4.018 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccccc2)C1 13858216 YKSKAILDKVYDEU-FUHWJXTLSA-N 450.988 4.017 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccco2)N2CCCCC2)c1 14071360 VNDAQFSJEIJHFY-XMMPIXPASA-N 481.618 4.452 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2CC)cc1 14126576 XFPVPIHGEYJWDR-UHFFFAOYSA-N 468.579 4.401 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(F)c2)c2ccc(Cl)cc2)cc1 14410986 CKNSBCDNDUWIQO-UHFFFAOYSA-N 466.893 4.461 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)cc1 15477287 LMHNAMDGBYAGOY-QHCPKHFHSA-N 467.591 4.346 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)c1C 15814623 UWAZVHFBZYIYLR-HHHXNRCGSA-N 497.595 4.154 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2ccc(O)cc2)nc1C 16741738 XHQUDSJXVYOTDS-GOSISDBHSA-N 462.483 4.108 0 40 JIAB CSCC[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC(c2nc3ccccc3s2)CC1 17959994 CHWQHTSFIVFQCL-NRFANRHFSA-N 483.659 4.319 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1 19946614 AFWMCYUAGOOYDM-UHFFFAOYSA-N 452.532 4.006 0 40 JIAB COc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1Cl 20008044 XJWNNZKLWZHRDA-FQEVSTJZSA-N 462.930 4.016 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)cc1 20023081 CXJDAYOBKBONQL-INIZCTEOSA-N 474.966 4.406 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1 20495451 NRKMNKMOXONYHI-XMMPIXPASA-N 450.560 4.084 0 40 JIAB O=C(CSc1nnc2nc(O)c(-c3ccc(Cl)cc3)nn12)c1ccc(Br)cc1 22720316 OSNTXKVVGVZRHS-UHFFFAOYSA-N 476.743 4.283 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(C3CCCCC3)CC2)cc1OC 22928584 QEGFCZLULISQSO-VWLOTQADSA-N 468.646 4.235 0 40 JIAB COc1ccc(-c2csc(NC(=O)CN(C)Cc3ccc(OC(F)F)cc3)n2)c(OC)c1 23053666 RRHGMUKNXNANCI-UHFFFAOYSA-N 463.506 4.499 0 40 JIAB CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 24610720 DRLSNQZVGPIVRX-UHFFFAOYSA-N 450.988 4.308 0 40 JIAB CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc(Oc2ccccc2OC)cc1 24973101 KITKLROQINYRDC-QFIPXVFZSA-N 466.559 4.203 0 40 JIAB CS(=O)(=O)Cc1ccc(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 28718980 AWGNYEVDFVPTOA-UHFFFAOYSA-N 484.568 4.057 0 40 JIAB Cc1cc(N2CCN(C(=O)Cc3sc(C)nc3-c3ccc(F)cc3)CC2)nc(C(C)C)n1 32808920 BPVOJGXDWLTTEB-UHFFFAOYSA-N 453.587 4.371 0 40 JIAB O=C1c2ccccc2N[C@@H](c2c[nH]nc2-c2ccc3c(c2)OCCO3)N1Cc1ccc2c(c1)OCO2 32891486 NZBGRQNRTGURMJ-AREMUKBSSA-N 482.496 4.343 0 40 JIAB Cc1ccccc1CSc1nnc2n(CCC(=O)NC(C)C)c(=O)c3cc(Cl)ccc3n12 33292128 UBEGNCDNBHYRIW-UHFFFAOYSA-N 469.998 4.213 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](NC(=O)c1ccc(OC)cc1)C(C)C 33572038 OBZFFAKGCPRYDC-QFIPXVFZSA-N 481.622 4.473 0 40 JIAB Cc1ccc2nc(Nc3nc(-c4cnc(N5CCC(C)CC5)nc4C)cc(=O)[nH]3)nc(C)c2c1 39403999 XWTGBQLORISGDT-UHFFFAOYSA-N 456.554 4.075 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2nc(C(C)(C)C)no2)CC1 40122968 GPZJLRGGKATCGL-AWEZNQCLSA-N 464.492 4.315 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)CSCc3ccccn3)ccc2C)cc1 40152769 WQZZUVBRCQKLDC-UHFFFAOYSA-N 471.604 4.461 0 40 JIAB CSc1nn(CC(=O)Nc2cc(F)ccc2F)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914681 DDWRGJJDYASGHC-UHFFFAOYSA-N 456.478 4.130 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)nc1O 64774875 XCDGSJCHFADHEH-UHFFFAOYSA-N 451.552 4.365 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Br)ccc3o/c2=N\c2ccc(C(N)=O)cc2)nc1 67294805 JWBPDRCOXPTCQM-VYIQYICTSA-N 477.318 4.482 0 40 JIAB C[C@@H]1CCCN(Cc2ccc(CNC(=O)Cc3csc(NC(=O)Cc4cccs4)n3)cc2)C1 69615430 MRQXJKUGBKBBAQ-GOSISDBHSA-N 482.675 4.477 0 40 JIAB O=C(C[C@@H](CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O)Nc1ccccc1 71285478 XHBPPGHGTQJTAG-DEOSSOPVSA-N 457.574 4.123 0 40 JIAB CC1(C)C[C@H]2C[C@](C)(CN2Cc2c(O)occ(CN3CCN(c4ccccc4)CC3)c2=O)C1 101363715 DRHILAFDRGWNIH-CUNXSJBXSA-N 451.611 4.068 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 108273694 PBIXSWMDHPAVFT-UHFFFAOYSA-N 496.395 4.447 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccccc3OCC(=O)Nc3ccccc3)C2=O)o1 109042481 PDSYISOMCCJSQD-FYJGNVAPSA-N 492.509 4.320 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 222644976 ZXSVCQFVXIXGQR-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOc4ccccc43)c(C)c2)cc1C 222811099 PQCOLVKPGLYAAN-UHFFFAOYSA-N 466.559 4.217 0 40 JIAB COc1ccccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccc(C)cc1 223201688 IQOFQKKTYOJKDP-UHFFFAOYSA-N 494.598 4.356 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1 223288698 HNDXOKJGFLDNMV-ROUUACIJSA-N 462.612 4.168 0 40 JIAB OCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(F)cc2Br)o1 223595537 PYXWRTMWKSPZHJ-MOPGFXCFSA-N 462.344 4.208 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223739389 KXZFDAMKMDCPPU-GOTSBHOMSA-N 479.558 4.274 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 224443488 XGRMTLATUSPOAS-JOCHJYFZSA-N 468.566 4.423 0 40 JIAB Cc1nc(-c2cccc(NC(=S)NCc3ccc(S(=O)(=O)N4CCCC4)cc3)c2)cs1 225218466 XRNHXJZTEFUEHH-UHFFFAOYSA-N 472.661 4.390 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@H]2COc3ccccc3O2)ccc1Cl 225251353 CLVCPXCJGKCRGC-KRWDZBQOSA-N 472.950 4.019 0 40 JIAB Cc1ccc(OC[C@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225749952 BRKXVTKCTSBLJR-SFHVURJKSA-N 468.600 4.166 0 40 JIAB COc1ccc2c(c1)CCC[C@H]2NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225750963 LEHJILSIAFKANT-JOCHJYFZSA-N 480.611 4.476 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1 225834303 DGKLQCYGGUBFCO-NRFANRHFSA-N 467.031 4.334 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)C[C@@H](NS(C)(=O)=O)c1ccc(Cl)cc1 225948220 DJIWLXDLBTVEEQ-YVEFUNNKSA-N 471.804 4.061 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)c1 408635746 ICYMXRAOCHMAGM-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc6ccccc56)C4)cc3)C(=O)[C@H]21 408650958 BZADFRQRIMZEMK-GVVXZHHHSA-N 494.547 4.500 0 40 JIAB C[C@@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=C[C@@H](C)[C@@H]2C1=O 408655850 RYAMORXONXVREA-DFPKUZHUSA-N 450.922 4.166 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(OC(=O)c2ccccc2)cc1 408656461 SOAPJKXEBCZEHI-IBGZPJMESA-N 477.900 4.338 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3C)C(=O)[C@H]2C1 408664202 OAGPRKZYOZATEG-WTNAPCKOSA-N 492.959 4.453 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1F 408694719 MBAQJTJXAFINDW-UHFFFAOYSA-N 464.540 4.053 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1)N1CCc2ccccc21 408978943 AZZAXJOKNCMHEY-ZMMDUFCOSA-N 487.606 4.289 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(Cl)c(Cl)c3)c2=O)=N1 409033392 FEPGZXDMVJDFCZ-SQWSFHKJSA-N 473.381 4.105 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(C)cc3)n2CC)cc1 409141371 JNBUUEKCBCWAHB-QGZVFWFLSA-N 451.596 4.391 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1C 409313123 HHGHPJDPAJNYIA-GOSISDBHSA-N 482.558 4.367 0 40 JIAB O=C(NCc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 409391746 OJHANRQBSCIURD-AWEZNQCLSA-N 461.798 4.364 0 40 JIAB CN1CCC2(CC1)C[C@@H](NC(=O)c1cccc(NC(=O)[C@@H]3Cc4ccccc4O3)c1)c1ccccc1O2 519960292 PRIKDFCDVAWMRU-SQHAQQRYSA-N 497.595 4.347 0 40 JIAB CC(C)(C)CCN[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccc(C(F)(F)F)c2)n1 604382576 SMLYIALRPHFMLK-XRXFAXGQSA-N 451.533 4.089 0 40 JIAB biogenic,in-vitro CC(C)c1ccccc1OCC(=O)N1CCC2(CC1)CO[C@H]([C@@]1(C)CC[C@@H](C(C)(C)O)O1)C2 643550920 UMETYPVGYYNRFB-JCYRPKCISA-N 459.627 4.295 0 40 JIAB CCCn1cc(Cl)c(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCNC3=O)C2)n1 643559835 DMEHQGXTGUIRQI-VWLOTQADSA-N 473.017 4.091 0 40 JIAB Oc1cccc2ccc(CN3CCC(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CC3)nc12 1889055806 XLOFASOLAKZWDV-UHFFFAOYSA-N 471.527 4.141 0 40 JIAB Cc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)NCc2ccco2)cc1 925273 DAFKQJJGDTZTIR-UHFFFAOYSA-N 451.527 4.328 0 40 JIAB COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 926427 QMKOASIEHXBZAR-UHFFFAOYSA-N 494.599 4.125 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H](Oc3ccc(OC)cc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 1440457 GVJZVOLTATVZSN-ZEQRLZLVSA-N 475.497 4.194 0 40 JIAB Cc1ccc(CNC(=O)c2c(N)n(-c3ccc4c(c3)OCCO4)c3nc4ccccc4nc23)cc1 2248207 CIVJYRAYZDGLRL-UHFFFAOYSA-N 465.513 4.166 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3cccc(F)c3)c2cc1OC 2692242 WBEJDJIPVJEDQL-UHFFFAOYSA-N 471.481 4.178 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 3128392 WJTJRFZBXFBLSA-MRXNPFEDSA-N 482.402 4.396 0 40 JIAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)Nc1ccccc1C(=O)NCCc1ccccc1 3432695 NTIPENJMRVEOEK-UHFFFAOYSA-N 482.536 4.272 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cn4cc(Cl)ccc4n3)o2)c1 6134941 CFQZJGHDLVQAFU-UHFFFAOYSA-N 477.999 4.361 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C(=O)c2cc[nH]n2)c2ccccc2F)cc1OC 6279734 ZIQOBZVRHPWUHE-QHCPKHFHSA-N 466.513 4.013 0 40 JIAB C[C@H](c1nnc(SCC(=O)N[C@@H]2CCCc3ccccc32)n1-c1ccc(F)cc1)N(C)C 8965836 ATBIXGGDLHKVJT-IIBYNOLFSA-N 453.587 4.315 0 40 JIAB COc1ccc(C(=O)c2oc3cc(NC(=O)CCn4nnc5ccccc5c4=O)ccc3c2C)cc1 9050315 ZTVNPUXNOVPUCK-UHFFFAOYSA-N 482.496 4.115 0 40 JIAB biogenic CCCCN(CCCC)C[C@H](O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 9075346 YJJDCNXQGNVVAB-QFIPXVFZSA-N 462.656 4.462 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc2c1=O 9111763 TVKHKBORQLYIFU-UHFFFAOYSA-N 486.597 4.262 0 40 JIAB O=C(CNc1cccc(S(=O)(=O)N2CCCC2)c1)Nc1ccc(OCc2ccccc2)cc1 9339484 CJBWAJSTDWWOTC-UHFFFAOYSA-N 465.575 4.101 0 40 JIAB CCOC(=O)c1c(NC(=O)COc2ccccc2Cc2ccccc2)sc2c1CCS(=O)(=O)C2 9376263 FSGLIPAOVXFZNP-UHFFFAOYSA-N 499.610 4.004 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)C(=O)Nc1ccc(N(C)C)cc1 9378836 FXLHHLWLTVKFKD-HRAATJIYSA-N 469.586 4.449 0 40 JIAB Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCC1 9382845 OOXGOFVBJCZJRD-UHFFFAOYSA-N 479.631 4.105 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 9491335 UMWSCTVUUIGQFX-MOPGFXCFSA-N 452.498 4.052 0 40 JIAB Cc1ccc(NC(=O)COC(=O)CCC(=O)Nc2cccc(C(=O)OCC(C)C)c2)cc1Cl 9525754 FYQQBAVLZJTHCT-UHFFFAOYSA-N 474.941 4.362 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2nnc(-c3ccccc3)o2)c1 9561862 ORBLJIRSBPBTCR-UHFFFAOYSA-N 498.605 4.114 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2C)c1 9632525 GNJAAWQAEVCROT-OAHLLOKOSA-N 454.976 4.094 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1=O 9781114 PULWBEVGJAHPOQ-AREMUKBSSA-N 475.932 4.367 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1N1CCOCC1 9781191 RHKKIXITAOXGPU-SIKLNZKXSA-N 477.634 4.087 0 40 JIAB C[C@@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)C(=O)NC[C@H]1CCCO1 9782734 SZOUWEUGHWVPLO-SJLPKXTDSA-N 472.998 4.276 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(OC)ccc32)cc1 9857024 ZPOMNWWBIZMGNH-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCC(=O)Nc1sccc1C(N)=O 10021224 FSJACIZYMHOCRC-UHFFFAOYSA-N 483.571 4.276 0 40 JIAB Cc1cccc(C(=O)NCc2nnc(SCC(=O)N[C@H]3CCCC[C@@H]3C)n2-c2ccccc2)c1 10076403 UPDDYKFIFFJZRD-UGKGYDQZSA-N 477.634 4.293 0 40 JIAB CCOc1ccc(-c2nc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccs3)sc2C)cc1 10187033 AYYGJJTXVKPGOW-QGZVFWFLSA-N 477.633 4.371 0 40 JIAB COc1cccc(Nc2nnc(SCC(=O)N(C)Cc3ccc(OC)c(OC)c3OC)s2)c1 10267669 OUVPVCKNEPEBES-UHFFFAOYSA-N 490.607 4.067 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccc3[N+](=O)[O-])C(C(=O)Nc3cc(C)on3)=C2C)cc1 10358624 BHESWUUXMXWCIM-NRFANRHFSA-N 479.518 4.248 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)Nc3ccccc3C(=O)NC(C)C)ccc2C)cc1 10358790 BHMXDUHACJDSGA-UHFFFAOYSA-N 465.575 4.495 0 40 JIAB O=C(C[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1)Nc1ccc(Br)cc1 11612814 VLMOMQQCILEIJO-KRWDZBQOSA-N 455.349 4.160 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1cccc(F)c1 12484145 DSIXZDGJYIQIEA-NRFANRHFSA-N 471.554 4.289 0 40 JIAB CCOC(=O)Cc1csc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)n1 12639913 HXJLQUVFUGCSJU-UHFFFAOYSA-N 462.622 4.478 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)N2CCCC2)c1 12731244 WJKBCXLUYJOIDG-AREMUKBSSA-N 493.629 4.371 0 40 JIAB COc1ccc(S(=O)(=O)NC2CC2)cc1NC(=O)CCCOc1ccc(C(C)(C)C)cc1 12917253 UBEXWRGFQRYCJY-UHFFFAOYSA-N 460.596 4.231 0 40 JIAB O=S(=O)(c1ccc(Br)cc1Cl)N1CCN(Cc2nc3ccccc3s2)CC1 12984490 DCAAYMSZXLAQQG-UHFFFAOYSA-N 486.844 4.219 0 40 JIAB Cc1cc(I)ccc1NC(=O)CN(Cc1cccs1)C[C@@H]1CCCO1 12995052 PLIREQGIUPILKS-INIZCTEOSA-N 470.376 4.281 0 40 JIAB Cc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4F)CC3)CC2)cc1 12995847 FPSIARSXKIIWCK-UHFFFAOYSA-N 472.626 4.406 0 40 JIAB CCOc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)o2)cc1 13014055 PAVCIGVHLAFERT-UHFFFAOYSA-N 498.605 4.298 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 13032294 NRXDMJDMQFUQCT-VWLOTQADSA-N 489.551 4.355 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)c1 13508108 SWQVHKDOYZYXCG-AREMUKBSSA-N 488.588 4.245 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@@H]3N2C(=O)Nc2cccc(Cl)c2)cc1 13540797 JPVSUTWMMPHMLO-FDFHNCONSA-N 484.984 4.411 0 40 JIAB Cc1cccc(CS(=O)(=O)c2nnc(NC(=O)COc3cc(C)ccc3C(C)C)s2)c1 13629326 WPOJTHABSZISDZ-UHFFFAOYSA-N 459.593 4.270 0 40 JIAB CC[C@@H](C(=O)NCCSCc1ccccc1C)N(c1cccc(Cl)c1)S(C)(=O)=O 13712423 BXHDQTLABGHBAQ-FQEVSTJZSA-N 455.045 4.243 0 40 JIAB COc1c(C(=O)NC(=S)Nc2cccc(C(=O)O)c2)cc2ccccc2c1Br 14270035 UUZNTIDXVVSTFY-UHFFFAOYSA-N 459.321 4.436 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)/C(=C/c3ccccc3)n3nnnc3C)c2C)cc1 14358462 XARBHCMLVGZDPH-ONUIUJJFSA-N 499.571 4.075 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1C 15601384 VXCTXLAUFBKQKZ-UHFFFAOYSA-N 486.634 4.319 0 40 JIAB COc1ccc(Cl)cc1CN(C)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 15642198 VJPVJSMYANBXEO-NTCAYCPXSA-N 462.999 4.020 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)[C@@H]1CC=CCC1 15766446 UXOMCYCTAUOBGE-QGZVFWFLSA-N 475.998 4.272 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccccc2Br)c2cccs2)cc1 15780925 IHWBQQNZRGWINK-LJQANCHMSA-N 480.405 4.464 0 40 JIAB CC(C)c1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1 15945960 KGBDSHHCCWCJEW-UHFFFAOYSA-N 466.559 4.415 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)cc1 17050865 HXEBREDNNRLBLM-UHFFFAOYSA-N 476.598 4.315 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1C 19234202 HLRWWRQAQUABMB-HHHXNRCGSA-N 497.647 4.154 0 40 JIAB O=C(NCc1ccc(F)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 19931212 PVAIFGMQTPPABN-HXUWFJFHSA-N 481.376 4.339 0 40 JIAB CCOc1ccccc1N(CC(=O)N(C)Cc1ccc(C)cc1)S(=O)(=O)c1ccccc1 19932646 FUBAUXFTYJTPCP-UHFFFAOYSA-N 452.576 4.248 0 40 JIAB O=C(Nc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 20481092 PAGHGGJJKBVTDZ-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc(OC)c1OC 20528707 NEKSGMHHOQYJMT-UHFFFAOYSA-N 490.000 4.313 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)OC(=O)c1ccc2[nH]c3c(c2c1)C[C@H](C)CC3 21140489 QIZJCMYKOUUWCQ-NVXWUHKLSA-N 497.617 4.035 0 40 JIAB Cc1cc(CN2CCN([C@@H](C)C(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)CC2)no1 22785178 COLQTOWMFUPGSB-MBSDFSHPSA-N 481.984 4.113 0 40 JIAB O=C(Nc1nc(CN2CCOCC2)cs1)c1cc(-c2cccs2)nn1-c1ccccc1 23312247 XASLYVQKUGNGNE-UHFFFAOYSA-N 451.577 4.142 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3ccc(-n4cncn4)cc3)[C@H]2c2ccccc2OC)cc1 24979400 VEZMLOCVKLILPK-SHQCIBLASA-N 497.555 4.408 0 40 JIAB O=S(=O)(c1ccccc1)N(C[C@H](O)COc1ccc(Br)cc1)c1ccccc1 24990720 GWFNBNZAZICODS-IBGZPJMESA-N 462.365 4.084 0 40 JIAB Cc1ccc(-c2nc(CSc3nnc(CN4CCCCCC4=O)n3-c3cccnc3)no2)cc1 25058819 CPSCCAGLCXSCPN-UHFFFAOYSA-N 475.578 4.216 0 40 JIAB Cc1cc(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2c1 27976950 IDNLJJHLHAGUIP-UHFFFAOYSA-N 451.573 4.158 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1nnc(-c2ccoc2C)n1-c1ccccc1 29845058 NGTZLSQRVHOBNX-UHFFFAOYSA-N 454.533 4.415 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(F)cc3)[nH]2)C1=O)N1CCN(c2ccccc2)CC1 32117137 NDPQTILAHPNJLE-KQWNVCNZSA-N 490.560 4.206 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)sc2c1CCC2 32593696 YUDBUEQDTUNLSH-UHFFFAOYSA-N 465.936 4.355 0 40 JIAB CC(=O)c1ccc(C)cc1OC(=O)c1nc(S(=O)(=O)Cc2ccccc2C)ncc1Cl 32624205 ANYYGPZYTPMMOW-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1 32820058 REVBVZHUYSNHBR-KRWDZBQOSA-N 489.594 4.082 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 33088702 CTVKTBWCAYVOCI-UHFFFAOYSA-N 463.559 4.274 0 40 JIAB O=C1N=C(O)/C(=C\c2cccn2-c2ccc(I)cc2)C(=O)N1Cc1ccco1 33605402 MVARHVXGGWUDIU-GZTJUZNOSA-N 487.253 4.177 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C=Cc4ccccc4N3[C@@H](C(C)=O)[C@@]23C(=O)Nc2ccccc23)cc1 39327455 XPUITHFIPLVRQY-AUFDDLSKSA-N 464.521 4.257 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1 44838655 SHBHMWYNTATXSM-KRWDZBQOSA-N 465.015 4.158 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)c1 44842295 MRMXHHNWHIEBIX-UHFFFAOYSA-N 477.586 4.479 0 40 JIAB CCOc1ccc(NC(=O)CCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(Cl)cc2)cc1 46086729 WCWYRDHMJWPCGG-NRFANRHFSA-N 459.974 4.028 0 40 JIAB COc1cc(C(=O)Nc2ccc(Sc3ccccn3)c(Cl)c2)cc(OC)c1OCC(N)=O 62630657 VBIXEZCBVUVFQZ-UHFFFAOYSA-N 473.938 4.020 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2F)c(OC)c1 67689901 PPURPSBCNVIPCD-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB C[C@@H]1[C@@H](NC(=O)COc2ccccc2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]12 67898941 CKPHIHBBFUKEIW-WHYTZANSSA-N 492.660 4.326 0 40 JIAB biogenic,in-vitro CCN1CCN(c2ccccc2NC(=O)N(CCc2ccccc2)CC(=O)OC(C)(C)C)CC1 72273969 PAKCQTRYZOBHBZ-UHFFFAOYSA-N 466.626 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccccc3Oc3ccccc3)CC2)c(C)c1 89614388 KAXFSPOQJKPQOT-UHFFFAOYSA-N 479.602 4.041 0 40 JIAB COc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 95474473 BKEHFQLCTYRNQS-IFXJQAMLSA-N 454.552 4.043 0 40 JIAB CN(C)c1ccc(C2=NN(C(=O)CCCC(=O)O)[C@H](c3ccc(Br)cc3)C2)cc1 97104974 JAMZTJFKNVHMIA-FQEVSTJZSA-N 458.356 4.448 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 100892321 VAXCKEORIYXHRH-KAOXLYBCSA-N 491.881 4.380 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]3ON2c2ccc(OC)cc2)cc1 102696673 MDYJMTVBUCUDLE-UBFVSLLYSA-N 458.514 4.372 0 40 JIAB COCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 223171426 LMZAFDVULWKNPX-XMMPIXPASA-N 498.982 4.261 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223188047 CRISSVUKNOZVNS-GOSISDBHSA-N 458.986 4.377 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCOCc2ccccc2)ccc1Cl 223956968 CUNATPSYWJPQHY-UHFFFAOYSA-N 458.967 4.396 0 40 JIAB O=C(NCCc1ccc(F)cc1)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 224198610 FEPMLWVQVNJTEA-UHFFFAOYSA-N 473.397 4.033 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 224654097 NTPMKEOLJOZPNN-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCCc2ccc(F)cc2)cc1)c1ccccc1Cl 224670651 RIPMVTOPARYRAM-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB Cc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1C 224920082 QHIXWDQANZZTLB-GOSISDBHSA-N 467.031 4.395 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 225552022 RJJYOVKRFJODHY-UHFFFAOYSA-N 493.503 4.385 0 40 JIAB CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H]3CC4(CCCCC4)Oc4ccccc43)ccc21 225681187 XURZACQVALOZRQ-NRFANRHFSA-N 454.592 4.491 0 40 JIAB Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn4c5c(cc(Br)cc5c3=O)C[C@@H]4C)c2)n1 226094334 YTEOREMRNTVZIK-ZDUSSCGKSA-N 491.345 4.192 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(I)c2)o1 255934202 KZDPQBLKTMWEMG-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB COc1ccc([C@H]2CCCN2c2ncc(C(=O)O)c(CCc3cccc(F)c3)n2)c(OC)c1 257223832 DZCCJXRJOAQXSE-JOCHJYFZSA-N 451.498 4.458 0 40 JIAB COc1cccc(-c2nccc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)c3ccc(F)cc3)n2)c1 257247313 IYKGKVQTLCISLU-QFIPXVFZSA-N 462.525 4.163 0 40 JIAB O=C(CC1(COc2ccc(Cl)cc2)CCN(C(=O)c2ccc(F)cc2)CC1)N1CCOCC1 257258348 KTLKPTFXTROMTQ-UHFFFAOYSA-N 474.960 4.029 0 40 JIAB O=C(C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CC[C@@H]1Oc1cccc(Cl)c1)N1CCCCC1 257299608 RQTXHQWTBORGPL-MBSDFSHPSA-N 495.016 4.340 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@@H](Cc3cccc4cccnc34)C2)c1 257331434 XSVBDKMDICFSKQ-NRFANRHFSA-N 457.574 4.331 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Br)c2)C1 408561230 RLMWWOJGFORYLQ-CYBMUJFWSA-N 487.803 4.151 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C)c(C)c3)C2)cc1Cl 408621607 LSEQKTODAHMHRO-QGZVFWFLSA-N 450.988 4.395 0 40 JIAB O=c1/c(=C/c2ccc(OCc3ccc(F)cc3)cc2)sc2nc3cc(Br)cnc3n12 408842175 NGAGKCDOEZAMOL-OCKHKDLRSA-N 482.334 4.333 0 40 JIAB CCc1ccccc1N(CC(=O)NCCSCc1ccc(Cl)c(Cl)c1)S(C)(=O)=O 408925909 RUBWBNQVLFDVIY-UHFFFAOYSA-N 475.463 4.371 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(F)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409056832 JCNFRBYQNFSNQB-MBVXVFGZSA-O 487.338 4.157 0 40 JIAB CC(=O)c1ccccc1OC(=O)[C@H](C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409197457 FUZYLZBYVLSTFV-WWFODVBTSA-N 465.505 4.075 0 40 JIAB COc1cc(/C=C\C(N)=O)cc(I)c1OCc1cccc(Br)c1 409416191 CYDFPGRZFGVDMO-WAYWQWQTSA-N 488.119 4.140 0 40 JIAB Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2cccc(-c3nc[nH]n3)c2)c2ccccc21 575442958 GIPBYSBSRXXVOZ-HXUWFJFHSA-N 460.538 4.038 0 40 JIAB CC(C)CNC(=O)CCc1ccc2c(c1)CN(Cc1ccccc1)CC(=O)NCCCCCO2 643550928 KFZDTMMRNSPABN-UHFFFAOYSA-N 465.638 4.073 0 40 JIAB COc1cc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cc2c1OCO2 643562561 QQHNTPJCAZCODS-UHFFFAOYSA-N 480.605 4.270 0 40 JIAB Cc1ccc(C(=O)N[C@](C)(CO)Cn2cnc3ccccc32)cc1NC(=O)Nc1ccccc1 1647941135 BAKIQIQRYYLRNO-SANMLTNESA-N 457.534 4.170 0 40 JIAB COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1OCc1ccccc1 703578 YTQHVPIZJVEYDI-DEOSSOPVSA-N 468.517 4.188 0 40 JIAB Cn1c(Sc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)nnc1C(C)(C)n1cncn1 1396555 GITRHAFSFZFAQO-UHFFFAOYSA-N 488.421 4.322 0 40 JIAB CCOC(=O)c1ccc(NC(=O)COc2cccc3c2CCN(Cc2ccccc2)C3=O)cc1 2716346 YYKDSWWAJMYWCC-UHFFFAOYSA-N 458.514 4.079 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccccc2)C(=S)N1Cc1ccc(F)cc1)Nc1ccc(F)cc1 2729352 NHXOMSMKBOLROT-OAQYLSRUSA-N 451.498 4.496 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C(C)C)C(C)C)nnc23)cc1 3284262 GVVAQOVWAMLPCZ-UHFFFAOYSA-N 463.607 4.333 0 40 JIAB COc1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2ccc(C)s2)c2ccccc2)cc1Cl 3303524 FPFZEYWOKLQUAU-NRFANRHFSA-N 472.950 4.372 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 4301805 YTHDCUCOECLFQM-ZSQFBXSQSA-N 454.567 4.019 0 40 JIAB CCOc1cc(NC(=S)NC[C@@H]2CCCO2)c(OCC)cc1NC(=O)c1ccc(OC)cc1 8686776 QCWKCHFWZWFXTJ-SFHVURJKSA-N 473.595 4.210 0 40 JIAB CN(Cc1cccs1)C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@H]1CCCO1 8718517 XBSNXJCINJIRNB-OAHLLOKOSA-N 464.012 4.041 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)N1CCC[C@@H]1c1nc2ccccc2s1 8745018 VHBDSXVCUIOKHS-MOXZYMDWSA-N 491.038 4.191 0 40 JIAB CC[C@H](c1nnc(S[C@H](C)C(=O)N2CCc3ccccc3C2)n1Cc1ccccc1)N(C)C 8849970 BEUOCHDCAHZNFE-AUSIDOKSSA-N 463.651 4.405 0 40 JIAB O=C1C(=O)N(C2CCCC2)C(=O)N1Cc1cc(Br)cc2c1O[C@H](c1ccccc1)OC2 8880077 HVFBNXKGKFAHEV-JOCHJYFZSA-N 485.334 4.290 0 40 JIAB COc1cccc(N2CCN(C(=O)COc3ccc4c(=O)c(-c5ccccc5)coc4c3)CC2)c1 8992993 BXFQUEAVDWJWCD-UHFFFAOYSA-N 470.525 4.196 0 40 JIAB biogenic COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@@H]3c1ccc(OC(C)C)cc1 9058882 KEDISMHCWGMKFE-HSZRJFAPSA-N 450.535 4.086 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1 9117777 IJKBRLRVPKFWJN-OAQYLSRUSA-N 498.605 4.203 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237271 YITFJMBMLMXHOS-ZWKOTPCHSA-N 458.385 4.364 0 40 JIAB COc1ccccc1-c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 9354534 IUGVCCUMECIKHK-UHFFFAOYSA-N 457.577 4.246 0 40 JIAB O=C(Nc1ccc(OCc2nnnn2-c2ccc(Br)cc2)cc1)c1ccccc1 9410461 ZKURRTIFOMHGMS-UHFFFAOYSA-N 450.296 4.256 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(-n2ccnc2)cc1 9467279 PTTWESKZLWHCLO-LJQANCHMSA-N 472.570 4.115 0 40 JIAB O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9502082 TVBFNTDSIUTSBR-UHFFFAOYSA-N 488.613 4.372 0 40 JIAB COc1ccc([C@H](CNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)N2CCCCC2)cc1 9516074 BYBDNOBFPFZFOZ-ZOYLIWTNSA-N 475.633 4.290 0 40 JIAB O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1cccc(Br)c1 9659282 NMIQEDBUFVXVBN-UHFFFAOYSA-N 460.309 4.068 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)N(C)Cc3cccnc3)c2)cc1 9715588 ODFBPFMIJMAVSN-UHFFFAOYSA-N 459.955 4.207 0 40 JIAB CC[C@H](C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 9883238 HCFVXXXGWPZCFV-IBGZPJMESA-N 460.486 4.343 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@@]4(C[C@H](C)CC(C)(C)C4)C3=O)ccc2OC)cc1 10219401 DSKBWLHSMHKXET-XGCWNURASA-N 479.577 4.446 0 40 JIAB COc1cccc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)c1 10355027 QRBLKHFOOJMMEJ-JOCHJYFZSA-N 464.547 4.349 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccc(F)c(C)c1 10552489 AUROPZJYPFOCEU-QGZVFWFLSA-N 479.426 4.157 0 40 JIAB CC(C)Cn1c(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)nc2ccc(Cl)cc2c1=O 11071531 SSBCMXSKYAUEKF-HNNXBMFYSA-N 488.009 4.447 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1 11393932 PWKBEKBLBJTBBH-NQIIRXRSSA-N 490.695 4.221 0 40 JIAB CCc1c(C)nc(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@H]2c2ccc(F)cc2)[nH]c1=O 12464444 ZAWSXMLDYZSOCL-QFIPXVFZSA-N 480.565 4.258 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3oc4ccccc4c3CSc3ncn[nH]3)CC2)cc1 12555432 LMKOKJYRBGSODD-UHFFFAOYSA-N 461.547 4.008 0 40 JIAB COc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc(OC)c1OC 12660528 VRKRWENUJHICRF-RDGATRHJSA-N 488.540 4.461 0 40 JIAB biogenic Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCOc2ccc(C(C)(C)C)cc2)CC1 12750201 MUSHKIDSOVLUPK-UHFFFAOYSA-N 451.611 4.153 0 40 JIAB C[C@H](NC(=O)CN(c1nccs1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCCC2 12759165 STVQLHNFUWYZQN-KRWDZBQOSA-N 455.605 4.095 0 40 JIAB CCN(CC)[C@@H](CNC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3)cc12)c1ccccc1Cl 12789865 MKSNVHJZADGQCR-DEOSSOPVSA-N 492.023 4.324 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)cc1 12979700 UEHYXSNDIGQCAB-UHFFFAOYSA-N 466.485 4.174 0 40 JIAB CCN(C(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1cccc2ccccc12 13031910 BDSMQAILDFXISR-UHFFFAOYSA-N 491.657 4.078 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)NC3CCCC3)n2C2CCCCC2)cc1 13098796 YSOHAOWVXNNZQS-UHFFFAOYSA-N 457.600 4.319 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc2c(c1)OCO2 13145294 RECFCGSLGPRHPE-UHFFFAOYSA-N 460.895 4.130 0 40 JIAB CSCC[C@H](C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)N1C(=O)c2ccccc2C1=O 13147558 XVCLLYCKRNXAHD-OAQYLSRUSA-N 489.601 4.028 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13501807 CNLOKCXJUNXYDP-JOCHJYFZSA-N 498.605 4.148 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1)c1ccco1 13507422 NFXHEUVYUSZHRZ-QHCPKHFHSA-N 483.952 4.085 0 40 JIAB O=C(NCc1cccs1)/C(=C/c1ccc(I)o1)NC(=O)c1ccccc1 13575086 SWVNWAJDNFGWOW-WJDWOHSUSA-N 478.311 4.033 0 40 JIAB COc1ccc(NC(=O)c2cnn3c2N=C(c2c(O)cc(C)oc2=O)C[C@@H]3c2cccs2)cc1 13592898 WDXUBHMIDGHBFI-GOSISDBHSA-N 476.514 4.287 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cc1 13845057 RFKDBWMJLZDWLS-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)[C@H]1CCC(=O)N1 13892699 VMNRQMZSYQMCOY-ZEQKJWHPSA-N 455.558 4.291 0 40 JIAB COc1ccc([C@@H](CN[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)c2c[nH]c3ccccc23)cc1 14164954 FXJJJMDVESEAHR-PGRDOPGGSA-N 468.557 4.272 0 40 JIAB O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]([C@@H](c1ccccc1)N1CCOCC1)N1CCOCC1 19366187 NJOSICCSVABOEX-VSGBNLITSA-N 472.585 4.436 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]2CCCc3ccccc32)cc1Cl 20006590 BRUUWIOISPGWKA-DNQXCXABSA-N 499.032 4.432 0 40 JIAB COc1ccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1OC 20450139 SGXJENZFYGHEBM-UHFFFAOYSA-N 474.966 4.396 0 40 JIAB COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 20528609 YPBZJYFRAABTJO-UHFFFAOYSA-N 457.452 4.312 0 40 JIAB CCc1nn2c(=O)cc(CSc3nc4ccc(NC(=O)c5ccco5)cc4s3)nc2s1 20583348 IMVWPQWSWPXYJC-UHFFFAOYSA-N 469.573 4.461 0 40 JIAB CCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc(Br)o2)CC1 21578237 QQVRCMOKKGHXEE-UHFFFAOYSA-N 454.752 4.397 0 40 JIAB COc1ccc(-c2nc(SCC(=O)Oc3cc(C)ccc3C(C)C)n3[nH]c(=O)cc3n2)cc1 21885430 RRIPWRHEIXKPIX-UHFFFAOYSA-N 464.547 4.223 0 40 JIAB Cc1cc(C)c([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cc1C 22537153 OPVYORWNTDHSPS-OAQYLSRUSA-N 458.624 4.289 0 40 JIAB COc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(C(C)(C)C)cc4)C3=O)n2)cc1OC 22708189 NTURBWGQAVRMFA-RUZDIDTESA-N 464.522 4.019 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)S5)CC3)cs2)cc1 23024863 JRVYSAOYKDQFRW-INIZCTEOSA-N 494.642 4.209 0 40 JIAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1 26964057 XCQNAXJKDDLBFU-UHFFFAOYSA-N 485.920 4.149 0 40 JIAB O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 29256368 LWCILWFSIVTONQ-UHFFFAOYSA-N 464.566 4.034 0 40 JIAB CC1=C[C@@H](CN2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccccc2F)o1 30883497 HZLWKBBXVSELAY-ONTIZHBOSA-N 454.590 4.470 0 40 JIAB biogenic,in-vitro COC(=O)c1oc(CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1C 31608404 DAMVIVUQQLTICG-UHFFFAOYSA-N 459.495 4.107 0 40 JIAB COc1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(OC)c(OC)c3)nn2C)cc1 35415842 IUOBHQLYSMIBHK-FJIJXJHWSA-N 476.621 4.081 0 40 JIAB biogenic,in-vitro CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4cccc(Cl)c4)CC3)c2c1 36353698 BDSKYENCBCPYDB-HSZRJFAPSA-N 468.985 4.359 0 40 JIAB Cn1cc(C(=O)N2CCCCCC2)c(O)c1-c1nc2cc(NC(=O)c3ccco3)ccc2n1C 36369877 KSUUMKJEQLOIIL-UHFFFAOYSA-N 461.522 4.146 0 40 JIAB biogenic O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 36394833 GDCZPARVQSVOSQ-UHFFFAOYSA-N 473.501 4.192 0 40 JIAB CC(C)(C)OC(=O)N1CC=C(n2c(=O)n(CN3CCN(c4ccccc4)CC3)c3ccccc32)CC1 36398021 KRNSVDBYVLNKLL-UHFFFAOYSA-N 489.620 4.064 0 40 JIAB COc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 38487443 UAMGBGXTBTZLPT-UHFFFAOYSA-N 492.022 4.173 0 40 JIAB Cc1ccn2c(=O)c(C(=O)Nc3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cc4)c3)cnc2c1 40118654 WNHZSTAVYAEYCE-UHFFFAOYSA-N 482.949 4.018 0 40 JIAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)c1ncc(C(=O)NC2CCCC2)cc1Cl 40149470 XADUYANNZCTYDW-UHFFFAOYSA-N 468.907 4.336 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@@H](CCSC)C(=O)Nc2ccc(OC)cc2)n1 41156914 KDIJVDMVQWZJBV-INIZCTEOSA-N 469.032 4.131 0 40 JIAB CC(=O)c1ccc(-n2c(C)cn(C[C@H](O)COc3ccc(Oc4ccccc4)cc3)c2=O)cc1 58268204 QGPDZDBJLQIJEM-QHCPKHFHSA-N 458.514 4.382 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(-c4nc(-c5ccc(Cl)cc5)no4)cccn3c2=O)cc1Cl 67218914 DXULEUYHKQEFAO-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1 69977492 AGBLXHNDHFONPE-DENIHFKCSA-N 451.498 4.453 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)[C@@H](C)C1 71164227 SABMLPUCQMUYOZ-DLBZAZTESA-N 482.556 4.030 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 95101402 RFOHBWLXJKQNSB-HLFSLLAWSA-N 489.934 4.019 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1 100147683 GPYJSDWMNPHNNT-FDDCHVKYSA-N 496.626 4.224 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4)[C@H]3C2=O)cc1 100815270 NKEZYWTWEOVIMM-VJBWXMMDSA-N 492.915 4.186 0 40 JIAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102738822 PLTMZYFNWVYZGZ-FNAHDJPLSA-N 473.508 4.028 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@H]1[C@@H](c2ccccc2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccc(F)cc12 105344886 ULEDRDXPEYODTR-WJKQRCEYSA-N 488.540 4.373 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O)N1CCCC1 107728212 CGXPZXAGSSZTHF-GZTJUZNOSA-N 461.337 4.368 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c2ccccc12 222575688 NHVVROJZFQFWLD-UHFFFAOYSA-N 492.553 4.281 0 40 JIAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 222885936 HKEJYXCMOAYJKM-HXUWFJFHSA-N 460.983 4.363 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 223168026 XOSAMDUHACORQR-HXUWFJFHSA-N 454.539 4.096 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(C)cc1 223196249 SWVLMJPWVCIKGM-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)Cc1cccc(Cl)c1 223644331 RYQCXKZNCCQUEC-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)Cc1cccc(Br)c1 223656698 SNNPLTVRWPYMTG-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1C 224050484 NKLVYSBWBQQEIF-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 224239534 BOHZDLFVLUGRGM-GOSISDBHSA-N 458.986 4.233 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NCC(C)C)cc1 224456714 OPXXHINBTJHSEY-LJQANCHMSA-N 458.624 4.127 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 224600051 NCLAUKYKMABSPU-HSZRJFAPSA-N 466.578 4.223 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 224653604 UWBZHIKDUZNGDM-CQSZACIVSA-N 481.040 4.262 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224793802 JJMIZEQZSXJWTG-UHFFFAOYSA-N 472.994 4.442 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 224913156 QSUYPGJLVKMQII-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB COc1ccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)c(OC)c1OC 224925090 MKORRKGXROBERH-ZHZULCJRSA-N 466.559 4.170 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 225321859 JSKILTGLUCLHAR-SFHVURJKSA-N 474.608 4.014 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)Cc1ccccc1Cl 225746417 DMMXLBRLJGVVGX-UHFFFAOYSA-N 495.881 4.458 0 40 JIAB CN(c1ccc2sc(C(=O)NCCNc3ccnc4cc(Cl)ccc34)cc2c1)S(C)(=O)=O 225851760 CQWWOLYEUAOLGO-UHFFFAOYSA-N 489.022 4.341 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2c(C)cc(Br)cc2C)c(C)c1 226069456 ZXSJQGWXPSXOOH-UHFFFAOYSA-N 453.402 4.250 0 40 JIAB Cc1c[nH]c(-c2cncc(CC3CCN(C(=O)c4ccc(Cc5ccccc5F)nc4)CC3)n2)n1 257243559 IHNHHNMNSDLZHY-UHFFFAOYSA-N 470.552 4.395 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1C(C)C 260920072 FKXFTXCFIKQTLJ-ROUUACIJSA-N 464.653 4.467 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1cccc(Cl)c1 408560583 DLCHZVPZUMJEPL-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)NC(c2ccccc2)c2ccccc2)cc1 408583348 HQYGWALPANXUNM-UHFFFAOYSA-N 452.576 4.050 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@@H](C)c5ccccc5)C4)c3)C(=O)[C@H]2C1 408640793 JUYUNWBUMKGHHW-CIDQWEOVSA-N 472.541 4.047 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(F)cccc3F)c(C)c2)cc1 408675013 ORZMMRLDKIVDBH-UHFFFAOYSA-N 476.501 4.490 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1cccs1 408767228 FBQKTVOWDUBGFK-QCHPHUCNSA-N 491.638 4.395 0 40 JIAB CCOc1c(I)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OC 409030353 FTJZBDLCQMXDFE-WJDWOHSUSA-N 494.354 4.303 0 40 JIAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)n1C 409062398 TUYGLBFOTKYZHF-UHFFFAOYSA-N 492.630 4.216 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 409080609 LXDIDCQCIWFWCB-UHFFFAOYSA-N 471.966 4.128 0 40 JIAB COc1ccc([C@H](NC(=O)N2CCC(C(=O)c3ccc4c(c3)NC(=O)[C@H](C)O4)CC2)C(C)C)cc1 589749564 QDXPYPKZEMVVTB-BXKMTCNYSA-N 479.577 4.416 0 40 JIAB CC(C)CC(=O)N1CCCN(CC(C)C)CCCN(C(=O)c2cncnc2)Cc2cc(F)ccc21 643573325 YELMRJSOHJJWBZ-UHFFFAOYSA-N 483.632 4.389 0 40 JIAB CCOc1cccc2c1OCCCCCN(C(=O)Cn1cccn1)CCN(Cc1ccccc1)C2 643574289 NSTDJGFDPQNXPA-UHFFFAOYSA-N 476.621 4.376 0 40 JIAB CC1(C)Oc2ccccc2[C@H]2OCC3(CCN(C(=O)CCCNc4ncccn4)CC3)C[C@@H]21 1848354377 KDOHRDPWIXKIDI-NZQKXSOJSA-N 450.583 4.226 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\N=C(c3ccc(OC)cc3)OC2=O)cc1OCC 623297 QNCUQBVLAVJARC-WQRHYEAKSA-N 459.882 4.034 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 927919 INPUUZPNGYTMCJ-UHFFFAOYSA-N 460.582 4.261 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc([C@H]4CCCN(C(=O)c5cccc(F)c5)C4)[nH]c32)cc1 1334427 CLKGDQOTQSDDKV-IBGZPJMESA-N 488.567 4.019 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O 2153246 FHWABJAFXIDSEL-RUZDIDTESA-N 487.508 4.312 0 40 JIAB biogenic CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccccc1 2672619 OILRDJQEPOZXLF-OLROSQPISA-N 473.381 4.105 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)Nc3ccccc3N3CCOCC3)c2)cc1 3215099 IXULJRPTASVLER-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB Cc1cccc(OCC(=O)NC(NC(=O)COc2cccc(C)c2)c2ccc(Cl)cc2)c1 3305549 FOIVCBCTMYBHJL-UHFFFAOYSA-N 452.938 4.346 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)N1CCN(c2ccccc2)CC1 3332916 HCQAELAUQIJIJT-UHFFFAOYSA-N 461.616 4.437 0 40 JIAB Cc1ccc(C(=O)c2ccccc2C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1C 3399498 NEOUPIIKJKCBFL-GOSISDBHSA-N 459.498 4.125 0 40 JIAB O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)c1ccc(Cl)cc1 3464833 VWPQZRWHODOKBV-UHFFFAOYSA-N 456.347 4.208 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1nnc(-c2ccco2)s1 8383006 JLIHFNWSFUMTGL-UHFFFAOYSA-N 475.559 4.231 0 40 JIAB CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccnn2Cc2ccccn2)c1 8724280 REOVGUQMJQMGQY-UHFFFAOYSA-N 481.965 4.057 0 40 JIAB CC1(C)[C@@H](C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)[C@@H]1C=C(Cl)Cl 8773082 PBDFMENYTNJGDQ-JKIFEVAISA-N 450.815 4.447 0 40 JIAB O=C(NCCc1c[nH]cn1)[C@@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8775696 QHJRQJPYCGKOAV-GOSISDBHSA-N 475.980 4.147 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)sc2c1CCCC2 8825327 MTLWXMWXXAKECS-UHFFFAOYSA-N 490.610 4.156 0 40 JIAB CCc1nnc2sc(-c3ccc(NC(=O)c4c(F)c(F)c(OC)c(F)c4F)cc3)nn12 8832402 PHWHJAFNSPDPNP-UHFFFAOYSA-N 451.405 4.233 0 40 JIAB CNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)c1 9120049 QOBYLBBLSFHUIM-UHFFFAOYSA-N 461.337 4.402 0 40 JIAB COc1ccc2c(C)cc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)nc2c1 9130949 AXSJNOZTBZGQST-UHFFFAOYSA-N 471.604 4.067 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)N3CCC(C(=O)Nc4ccc(Br)cc4C)CC3)CC2=O)cc1 9191048 AFKBZBFOHJYBLL-LJQANCHMSA-N 498.421 4.296 0 40 JIAB CCn1c(CSc2nnc(-c3ccoc3C)o2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9200841 AUOLVFCXEYNRRH-UHFFFAOYSA-N 487.607 4.475 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1S(=O)(=O)NC1CCCC1 9204055 QNBLVJSNODVYAG-UHFFFAOYSA-N 457.596 4.159 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccccc2)cc1 9239036 HKQJQPUTPMYBHZ-FGZHOGPDSA-N 457.559 4.029 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)NCCCc1ccccc1 9274357 FCWCYCPBBLVWKI-UHFFFAOYSA-N 467.591 4.487 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(Br)c2)s1)Nc1ccc(F)cc1 9365746 WQQFOEWDVVPVEZ-UHFFFAOYSA-N 467.345 4.423 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 9367919 RIOAWGPKSBBWCB-IBGZPJMESA-N 486.601 4.285 0 40 JIAB Cc1noc(C)c1CSCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1 9390433 JYLCPHHEGRHWCI-UHFFFAOYSA-N 456.568 4.190 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2Cl)CS(=O)(=O)C3)cc1C 9391558 UIAQUMUSUOUKDT-UHFFFAOYSA-N 450.347 4.477 0 40 JIAB O=C(CSc1nc2ccccc2o1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1 9427195 JDLWPDKAJCDPOR-HSZRJFAPSA-N 479.583 4.152 0 40 JIAB Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4ccccn4)nc13)O2 9449869 BTJBTDGDDLHMNW-OAQYLSRUSA-N 458.485 4.361 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3C(=O)[C@H](C)N(c4ccc(C)cc4)C3=O)[C@H](c3ccco3)C2)cc1 9494614 PYQHZWBRXYLCHB-MBSDFSHPSA-N 486.528 4.132 0 40 JIAB COc1ccc(/C=C2\N=C(SCC(=O)NC3CC3)N(c3ccc(OC(F)F)cc3)C2=O)cc1 9501653 JWUWWJXVHZPKRW-UNOMPAQXSA-N 473.501 4.052 0 40 JIAB CC(C)[C@@H](Sc1nc(-c2ccc(Br)cc2)nc2ccccc12)C(=O)NC(N)=O 9514937 FBSIIJOWYUHGAO-MRXNPFEDSA-N 459.369 4.371 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C 9517753 NPSSWVMYKHMRPH-UHFFFAOYSA-N 461.547 4.340 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCc3ccc(C)cc3)cc2)cc1 10110502 SRTPWHNHQLHCIX-UHFFFAOYSA-N 452.576 4.191 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 10449118 FOZFLMDMBSNFQK-UHFFFAOYSA-N 450.560 4.097 0 40 JIAB COc1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 10692428 YYYAVMCXDOYSHG-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@H]1c1cc(OC)c(OC)cc1Br 10947001 ZHMUSOPZEGGNOH-IBGZPJMESA-N 477.380 4.349 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695435 IZDSFWLJPJKLKW-UHFFFAOYSA-N 481.850 4.199 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751153 YIQZWZBISLZCMJ-CQSZACIVSA-N 477.995 4.211 0 40 JIAB CN1CCc2nc3sc(C(=O)Nc4nc5ccc(Br)cc5s4)c(N)c3cc2C1 12416779 QZMXERFFEPDNIO-UHFFFAOYSA-N 474.409 4.491 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3ccc(OC)cc3)C[C@@H]2c2ccc(F)cc2)n1 12464153 INPBKESFIOEVMF-JOCHJYFZSA-N 480.565 4.340 0 40 JIAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 12528693 ZFUJQUWUCFKAIA-LJQANCHMSA-N 480.937 4.084 0 40 JIAB Cc1cccc2nc(CSc3nnc(COc4ccccc4Cl)n3C3CC3)cc(=O)n12 12567961 SDYRADOVUTWMLN-UHFFFAOYSA-N 453.955 4.454 0 40 JIAB COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cc1 12788998 USCBMRYHFIULHE-UHFFFAOYSA-N 450.560 4.327 0 40 JIAB Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc(C(=O)N5CCOCC5)cc4)c3N2)cc1 12845017 RHGLGVYKKHGCGU-VXKWHMMOSA-N 495.530 4.279 0 40 JIAB Cc1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Br 12977221 OTESSPZFXMRCQP-UHFFFAOYSA-N 471.321 4.322 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N(C2CCCCC2)C2CCCCC2)C1=O 13059482 RQVQMBJHNDXSJW-MHZLTWQESA-N 451.611 4.436 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)nn1-c1ccccc1Cl 13110003 MEPLYCBRLUKAFZ-UHFFFAOYSA-N 474.952 4.432 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(-c2ccccc2Br)n[nH]1 13120685 ZGWTYZCMHYCGGH-GFCCVEGCSA-N 472.368 4.090 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccco1 13507603 CUPCVDXSBCQQIJ-DEOSSOPVSA-N 463.534 4.134 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1/C=C/c1ccccc1 13576254 PFKFGWQZMFKZPT-GERKKILGSA-N 456.567 4.129 0 40 JIAB Cc1c(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 13656283 YHVAYLUYBXFDCU-QGZVFWFLSA-N 499.972 4.404 0 40 JIAB CCn1c(SCC(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)nnc1C1CC1 14166078 JYAVFCWHITXESJ-UHFFFAOYSA-N 490.633 4.356 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)N1CCC(c2nc3ccccc3s2)CC1 14169162 UURFSJXIZIZFRB-HNNXBMFYSA-N 475.665 4.237 0 40 JIAB O=C(OCc1ccc(Cl)nc1)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 14244436 STQMWNNFUBYJNA-UHFFFAOYSA-N 451.331 4.224 0 40 JIAB Cc1cccc(NC(=O)COc2cccc3ccc(N4CCN(C(=O)c5ccco5)CC4)nc23)c1 15390668 DDKANXSGCRWJDR-UHFFFAOYSA-N 470.529 4.116 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)[C@@H](C)Oc4ccccc4)ncnc32)c(C)c1 17026064 UBBHZODGJLHKRJ-LJQANCHMSA-N 467.533 4.332 0 40 JIAB Cc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882075 XQFOYAQHQMPZOE-QFIPXVFZSA-N 497.389 4.131 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007844 HSSHJRVSMTXPEJ-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)cc1 20023944 ZGKBMWBDGOEKON-FQEVSTJZSA-N 466.603 4.026 0 40 JIAB CCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@H]2CCS(=O)(=O)C2)cc1 21787847 XZWAYOGQTDQWAX-IBGZPJMESA-N 472.538 4.017 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1 22280932 DQLXMIDVXHJDBG-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1OC 23386015 XSVJDYWXMCJYDY-FUHWJXTLSA-N 458.942 4.082 0 40 JIAB CC(C)c1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 24148044 ISTPKARCWMAEHT-DEOSSOPVSA-N 464.537 4.323 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)CCc3ccc4c(c3)OCO4)c2)c(=O)n(-c2ccccc2)n1C 24688888 QKRONGYOVLALBX-UHFFFAOYSA-N 498.539 4.037 0 40 JIAB CCN(CC)c1ccc(-c2nnc(S[C@@H](C)C(=O)c3ccc(NS(C)(=O)=O)cc3)n2C)cc1 25017825 XJPCFCAYOLZIFB-INIZCTEOSA-N 487.651 4.063 0 40 JIAB Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 26075182 NAKCQTZBEQUDPE-UHFFFAOYSA-N 481.530 4.121 0 40 JIAB COc1ccc(-c2noc(COC(=O)[C@H]3CCCC[C@@H]3C(=O)N3CCc4ccccc43)n2)cc1OC 32559048 QCCSUIXZNDVWOH-PMACEKPBSA-N 491.544 4.193 0 40 JIAB O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)NCCCn1nc2c(c1C(F)(F)F)CCC2 36614355 JFEYPRSQDPXHSG-UHFFFAOYSA-N 477.453 4.081 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1 38486863 SDJDSSUTNUJYDC-UHFFFAOYSA-N 490.520 4.091 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N(C)[C@@H](c3ccccc3)c3ccccn3)CC2)c(C)c1 40134792 IRWCQYWNXLGECJ-SANMLTNESA-N 477.630 4.347 0 40 JIAB Cc1cc(C)c2c(n1)sc1c(=O)n(CC(=O)Nc3cccc(Br)c3)c(C)nc12 49004084 BEILSDMDFUWBFY-UHFFFAOYSA-N 457.353 4.333 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccc(C)cc2C)c1 57222853 PWNIUEVNAZODOG-UHFFFAOYSA-N 487.600 4.430 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1 57425496 RRJZKQKLVNQHHL-UHFFFAOYSA-N 465.556 4.024 0 40 JIAB O=C(CNC(=O)c1ccc(Br)o1)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 58134411 BQXZJUMQXJALNT-KRWDZBQOSA-N 463.278 4.150 0 40 JIAB COc1cccc(C(=O)N2CCCN(C(=O)c3ccc(-n4nc(C)c(Cl)c4C)cc3)CC2)c1 58305054 VCINNHIISYHPEJ-UHFFFAOYSA-N 466.969 4.139 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)cc1 58864856 RIRNBHABWSXFDB-DLBLZJNESA-N 456.592 4.389 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)NC[C@@H](O)COc2ccc(C(F)(F)F)cc2)c(Br)c1 62575451 TYQQCMVMPKQCIG-DZGCQCFKSA-N 476.289 4.100 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 67205095 CUCCBKDWHIKHOP-QHCPKHFHSA-N 451.954 4.300 0 40 JIAB NCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21 77292649 LVNZXNJCCZJIME-UHFFFAOYSA-N 491.569 4.081 0 40 JIAB in-vitro C[C@H](C(=O)Nc1ccccc1-c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89574045 FKNRTMOQBCALKS-LJQANCHMSA-N 484.021 4.341 0 40 JIAB CCCCCn1c(CCC(=O)N[C@@H]2CCCc3ccccc32)nc2c1c(=O)[nH]c(=O)n2CCCC 89953501 HBHNBQYWYWBPEA-OAQYLSRUSA-N 479.625 4.003 0 40 JIAB Nc1nc(SCC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@@H]3[C@H]2c2cccs2)n[nH]1 96455175 XDPAJJMCQFSMGI-PDHWYABUSA-N 456.622 4.425 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSC2=N/C(=C/c3ccccc3)C(=O)N2c2ccc(F)cc2)CC1 96506622 AKDYXYBDHLOMCO-CJLVFECKSA-N 495.576 4.104 0 40 JIAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1ccc(OC)cc12 100029588 OWWUNTJQIMSQAA-WFXMLNOXSA-N 477.380 4.181 0 40 JIAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 108110594 OITHIRLYZYBJBT-QGZVFWFLSA-N 489.601 4.128 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 137977576 DVQNXQZWGFFLLB-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)c1 216305142 IGZRHQRWNJJWTQ-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1Cl 223582300 VOQIMFNNWBLXPP-HNNXBMFYSA-N 467.791 4.343 0 40 JIAB Cc1ccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccc(F)cc2)cc1 223655733 MMICLXIDLWXBBI-UHFFFAOYSA-N 480.612 4.320 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(Br)c1 223697871 JLUSMHMOVXNTQZ-LEWJYISDSA-N 485.407 4.170 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 223721212 UOCHSIJHZHOZFJ-UHFFFAOYSA-N 458.624 4.109 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 224203399 JMCIDAVYLLEPSA-KRWDZBQOSA-N 485.433 4.039 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br 225030737 YLGPBSMGAWUCGQ-KRWDZBQOSA-N 491.426 4.342 0 40 JIAB S=C(NCc1ccc(-c2ccccc2)o1)Nc1nc(N2CCCCCC2)cc(N2CCOCC2)n1 225917984 NOMZUAHOZYZLQD-UHFFFAOYSA-N 492.649 4.440 0 40 JIAB CC(=O)Nc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 225987868 VOMWXRAEZHYAGB-UHFFFAOYSA-N 471.966 4.305 0 40 JIAB COc1ccc(N(CN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 226399608 FVXXWBXYTCBORZ-FHJOOOADSA-N 462.933 4.006 0 40 JIAB O=C(N1CCC2(CC1)C[C@@H](Oc1ccccc1F)CO2)C1(Cc2ccccc2)CCOCC1 257308063 TVGUXFOGSXNXJS-JOCHJYFZSA-N 453.554 4.394 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1NC(=O)c1ccccc1 408560816 QFTKRCJXYYIQEQ-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408638406 CLBXHZKCNDEACU-QFIPXVFZSA-N 470.525 4.335 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)CC1=O 408640144 HXEPZQDQMBUUDF-OAQYLSRUSA-N 456.498 4.026 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408649003 ZBFJRYAZBFKLJM-OAQYLSRUSA-N 456.498 4.026 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)c1C 408666035 SBAATICADZBDIB-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COc1cc([C@@H]2NC(=O)NC(C)=C2C(N)=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408811962 AVRANOCRZQXGFQ-KRWDZBQOSA-N 470.740 4.348 0 40 JIAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccc(C)cc1 409156591 KPOZSVFHUIJMKJ-UHFFFAOYSA-N 495.649 4.464 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1 409164408 IBUCEAZSIYVJTB-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O 514287204 XWVWNUSHPLVJFI-NRFANRHFSA-N 454.523 4.235 0 40 JIAB COc1ccc([C@@H](NC(=O)c2cc(=O)c(OCc3ccccc3)cn2C)C(C)C)cc1OC 524732746 YYPNJMMDBSEDBI-VWLOTQADSA-N 450.535 4.109 0 40 JIAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCCn1ccnc1 585270174 CNXAYKNPLNWJSU-UHFFFAOYSA-N 486.012 4.420 0 40 JIAB CCOC(=O)c1c[nH]nc1S(=O)(=O)Nc1ccc(Oc2ccccc2C(F)(F)F)c(F)c1 604447828 ZVZSXSXOPVJGLO-UHFFFAOYSA-N 473.404 4.337 0 40 JIAB COc1ccccc1OCC(=O)N1CCC2(CCCCc3ccccc3OCCN(C)C2)CC1 643570725 PSNFPUVWVOXQFF-UHFFFAOYSA-N 466.622 4.420 0 40 JIAB CCN1CC2(C1)CN(c1ccc(Nc3ncc(F)c(-c4cnn5c4[C@H](C)CCCC5)n3)nc1)C2 1775937465 KMRYRPPWJDYHAL-QGZVFWFLSA-N 462.577 4.047 0 40 JIAB O=C(NC[C@@H]1CCC2(CCN(c3cc(C(F)(F)F)ncn3)CC2)CO1)c1cc(Cl)ccc1F 2056225743 ANFGAJVZKNDZGE-HNNXBMFYSA-N 486.897 4.484 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(F)cc3)cc12 878529 ZJNCLDHIIIRFEN-UHFFFAOYSA-N 482.625 4.205 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 909215 SAPQSWUQYLWOEW-DEOSSOPVSA-N 492.624 4.001 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)S(C)(=O)=O)cc1 972412 YMNZDBMPEZEREB-HXUWFJFHSA-N 452.576 4.079 0 40 JIAB Cc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 1248040 VWGPFNCBMADARF-YBEGLDIGSA-N 463.437 4.170 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N([C@H](C)c1ccccc1)C2=O 1289215 ZRHJYQXZOIHUMA-QGZVFWFLSA-N 456.498 4.402 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3 1321062 MHOXBMBHGZLHEO-GFCCVEGCSA-N 460.987 4.305 0 40 JIAB COc1cc(OC)cc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c1 2380402 SCSXTMVBVIQQBY-UHFFFAOYSA-N 471.492 4.242 0 40 JIAB COc1ccc(-n2c(SCC(=O)O)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1OC 3018803 OWWLVGNHTODCQI-UHFFFAOYSA-N 487.584 4.161 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F 3234998 FBCWKAIDPIYNAE-UHFFFAOYSA-N 481.480 4.181 0 40 JIAB COc1ccc2c(c1)c(CC(=O)OCC(=O)N1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 3449474 VQOAMVDKARVMJL-UHFFFAOYSA-N 482.964 4.398 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1 3650987 DBDSEALAVLUICJ-JWGURIENSA-N 495.601 4.351 0 40 JIAB CCOc1cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)ccc1OCc1ccc(F)cc1 4009615 FIZUUOXAFRDYJT-UHFFFAOYSA-N 452.486 4.458 0 40 JIAB CCOc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21 8595152 SAADRJLKFYUBMF-AREMUKBSSA-N 491.544 4.143 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)cc1 8831720 LUENFMQQKSRDDE-UHFFFAOYSA-N 461.031 4.398 0 40 JIAB CCOCCCn1c(SCCCn2c(=O)[nH]c3ccccc32)nc2sc(C)c(C)c2c1=O 9014055 MSKOLGQUUHEXLD-UHFFFAOYSA-N 472.636 4.327 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@H]1C 9053626 MBZVCMMOGLRTPW-YFXJRYMSSA-N 477.634 4.500 0 40 JIAB CC[C@H](Sc1nnc(CNC(=O)c2ccccc2F)n1C)C(=O)Nc1cc(C)cc(C)c1 9095862 RPYVDPPRJDEQMY-IBGZPJMESA-N 455.559 4.010 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)oc2c1 9194651 ZTZZRLCCEAFVHB-UHFFFAOYSA-N 454.548 4.227 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)cc1C 9203577 XDLSAOSZPOFLEP-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)cc2)cc1C 9335853 SUNQIXSCXLIVAK-UHFFFAOYSA-N 488.613 4.240 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4F)CC3)cc2)c(OC)c1 9426115 LVHWZOLWIOLPQQ-UHFFFAOYSA-N 463.509 4.058 0 40 JIAB CC(C)OCCCNC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl 9464659 SQHZOYXBDMQOAI-UHFFFAOYSA-N 463.358 4.478 0 40 JIAB CC(C)CCn1c(=O)c2ccccc2n2c(CS[C@@H](C)c3nc4ccccc4c(=O)[nH]3)nnc12 9510541 FPBPJAVPYSSAOI-INIZCTEOSA-N 474.590 4.321 0 40 JIAB COc1cc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)ccc1OC(F)F 9540531 BDNXTFOUYVJSIN-KAMYIIQDSA-N 473.519 4.158 0 40 JIAB CS(=O)(=O)Nc1ccc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C2CC2)cc1 9550173 HYRANQUDZSNPSM-UHFFFAOYSA-N 493.010 4.192 0 40 JIAB COc1ccc(-c2nc3scc(CCNC(=O)Cc4ccc(Cl)cc4)n3n2)cc1OC 9568942 VOFLHEBBWKCCMR-UHFFFAOYSA-N 456.955 4.030 0 40 JIAB COc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2c1 9636291 UZQRUFQVPKNWEC-DEOSSOPVSA-N 456.550 4.181 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)c(OC)c1 9694982 OKBDHBXNGZSUFZ-UHFFFAOYSA-N 496.994 4.100 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 9794782 XNACBDAGBCEECV-QGZVFWFLSA-N 482.616 4.264 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccs3)n2C2CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 9817592 XFNSBHHJBCXGGO-INIZCTEOSA-N 476.649 4.094 0 40 JIAB Cc1csc(SCc2ccccc2C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 9870457 MUXUCTUVQMAQEP-UHFFFAOYSA-N 489.644 4.017 0 40 JIAB CCOC(=O)c1c(C)oc2nc(COC(=O)c3cc4c(C)nn(-c5ccccc5)c4s3)nc(N)c12 12551314 IYEVGRLPBMFUPP-UHFFFAOYSA-N 491.529 4.356 0 40 JIAB COc1ccc(C(=O)N(C)[C@@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)NC1CCCC1 12594126 WSYURKFDMHGCRN-HNNXBMFYSA-N 473.620 4.359 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1 12709084 BKQVVDNAUVKEIM-UHFFFAOYSA-N 466.582 4.311 0 40 JIAB COc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)C)c2ccccc2F)c1 12713699 XYKLDXQHJUIXAK-VWLOTQADSA-N 489.551 4.268 0 40 JIAB O=C(CN1CCN(C(=O)/C=C/c2c(Cl)cccc2Cl)CC1)Nc1ccccc1Cl 12746714 DNFZWSPXEBMWHZ-CMDGGOBGSA-N 452.769 4.443 0 40 JIAB COc1cc2nc(-c3ccccc3)nc(N3CCN(C(=O)c4ccccc4)CC3)c2cc1OC 12808073 SKPKNEMPXIHSCP-UHFFFAOYSA-N 454.530 4.276 0 40 JIAB C[C@@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N[C@H](C)c1ccc(F)cc1 12905254 WTNOTFZSPJTEEX-HZPDHXFCSA-N 453.489 4.452 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 12917220 VYMVUSFNTGYISK-UHFFFAOYSA-N 458.465 4.267 0 40 JIAB COc1ccc(-c2cc(NC(=O)Cc3n[nH]c(=O)c4ccccc34)ccc2OC(F)F)cc1 12998465 ILGBSPQCVMPVEN-UHFFFAOYSA-N 451.429 4.381 0 40 JIAB Cc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@@H](C)C4)CC1 13041107 GWNXHWZVJPSKMS-LJQANCHMSA-N 477.678 4.283 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13498639 VECCMFGJZQYFIU-ZCYQVOJMSA-N 494.640 4.407 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccnc2)C(=O)c2ccccn2)cc1 13563609 SXFYNTIHLTYRHI-AREMUKBSSA-N 450.542 4.485 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCC(=O)NC4CCCCC4)n12)CC(C)(C)OC3 13571920 XMJBWTKHWCKURT-UHFFFAOYSA-N 477.681 4.453 0 40 JIAB CCOCCCNC(=O)c1cc2cc(N(Cc3ccc(C)cc3)S(C)(=O)=O)ccc2s1 13584267 XDEPZBWSXBCZRF-UHFFFAOYSA-N 460.621 4.332 0 40 JIAB CCn1c(CC(=O)Nc2cc(C)cc(C)c2)nnc1SCC(=O)Nc1c(F)cccc1F 13956650 OLZCLNRGOUVCFQ-UHFFFAOYSA-N 459.522 4.105 0 40 JIAB CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1 15473065 KKRMMDWTQGLIHK-DTQAZKPQSA-N 466.525 4.377 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 15622155 RNPBEOJOCHVPGV-UHFFFAOYSA-N 479.602 4.432 0 40 JIAB O=C(CSCc1nc(O)c2nnn(Cc3ccc(F)cc3)c2n1)Nc1cccc(C(F)(F)F)c1 15987535 VZTHDWIHIWCTBZ-UHFFFAOYSA-N 492.458 4.005 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 15999158 OVMJXVKKJLYODX-YAOOYPAMSA-N 494.547 4.411 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCN2C(=O)[C@@H](C)Oc3ccccc32)cs1 16193738 LRFYNLAEHRAYIA-MRXNPFEDSA-N 465.531 4.075 0 40 JIAB C[C@@H](C(=O)NCCSCc1ccc(Cl)c(Cl)c1)N(c1ccccc1)S(C)(=O)=O 16322340 RVYIHXGUCUJZFA-AWEZNQCLSA-N 461.436 4.198 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)cc1 16506409 NQOHPGAMMDOMAU-UHFFFAOYSA-N 452.532 4.019 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4c(OC)cccc4OC)ccc32)cc1 16837496 JYTKGVIPYMOPBC-UHFFFAOYSA-N 482.558 4.106 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCc3nc(N)c4ccccc4n3)[C@@H]2c2cccs2)cc1 18261734 FZZPZUUITGXPEF-WZONZLPQSA-N 458.543 4.420 0 40 JIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 19356940 ALJWRVCNFNSEHH-HNNXBMFYSA-N 491.598 4.091 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(OC)c1 19820334 FITLPTGQKVVLPH-JWQCQUIFSA-N 485.540 4.369 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2C)cc1 20021923 ZAQLWLDVQOYCBQ-LJQANCHMSA-N 484.643 4.452 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 20461080 XZXLUOCJGJLKKY-MRXNPFEDSA-N 452.979 4.207 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)OCC(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)c2O1 21467299 VFEOZFCPHYHYQX-UHFFFAOYSA-N 453.491 4.002 0 40 JIAB Cc1ccc(Cn2nc(C)c3cc(C(=O)O[C@H](C)C(=O)N4CC(=O)Nc5ccccc54)sc32)cc1 21604941 QKEVAZLUZGNSDZ-QGZVFWFLSA-N 488.569 4.294 0 40 JIAB CC(C)Cn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(F)cc3)cc(=O)n21 21797452 NRHZZVWMLCKZNQ-UHFFFAOYSA-N 451.527 4.231 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)Nc1ccc(F)c(Cl)c1 21841598 KZDURNPQUJVEGI-UHFFFAOYSA-N 459.827 4.291 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232832 YIYSJXAUBQNOAU-HXUWFJFHSA-N 484.593 4.308 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c(OC)c1 22275112 PLAXZIZUSIEXOQ-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(OC(C)C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22428982 DQVVRCZBSMQRKA-UHFFFAOYSA-N 498.601 4.003 0 40 JIAB CCOC(=O)N1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851975 NOYTXWWGMLRNQD-KRWDZBQOSA-N 487.969 4.273 0 40 JIAB O=C(CCc1ccccc1)N(CCN1CCOCC1)c1nc2ccc(Br)cc2s1 22998565 DUQPUNYAKAFUKL-UHFFFAOYSA-N 474.424 4.357 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 23261578 PNOJLFQEDTYTEX-UHFFFAOYSA-N 460.559 4.318 0 40 JIAB O=C(NCc1ccccc1-c1ccc(CN2CCCC2)cc1)[C@@H](Cc1ccccc1)n1cnnn1 24831710 GJWYDVPASSOAGO-HHHXNRCGSA-N 466.589 4.036 0 40 JIAB Cc1cc(I)ccc1NC(=O)CNc1cccc(Cl)c1N1CCOCC1 24984593 RTWKQYARLSFNCH-UHFFFAOYSA-N 485.753 4.140 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 30755575 DIUWOUDNHOSRSJ-VWLOTQADSA-N 472.651 4.449 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccccc2C)cc1OC 30757664 YHHNJUNHHMYDAZ-LJQANCHMSA-N 462.546 4.391 0 40 JIAB CSc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 31546435 IKQSBCJULIDUAL-CQSZACIVSA-N 490.676 4.042 0 40 JIAB COc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)cc1 33265042 CTRJBVAVDHMVQA-UHFFFAOYSA-N 462.531 4.135 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)c3ccc(F)c(F)c3)ccc2Cl)C1 36413166 OWNNESSXCAEDIE-UONOGXRCSA-N 485.936 4.467 0 40 JIAB O=C(Nc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 39969188 ZNSZWSMFXWOLFY-UHFFFAOYSA-N 474.380 4.037 0 40 JIAB CC(C)c1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 41024872 HOHBSJMIKANCAF-HXUWFJFHSA-N 453.564 4.051 0 40 JIAB Cc1c(-c2nc(-c3ccccc3Cl)no2)sc2ncn(CC(=O)NC3CCCC3)c(=O)c12 49001683 SPMVFCFSZNBYHQ-UHFFFAOYSA-N 469.954 4.196 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@H](c2ccco2)N2CCN(c3ccccc3)CC2)c(C)c1 56946291 UDKMYRLNSMWMGY-HSZRJFAPSA-N 453.608 4.047 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccsc2c1=O 57425649 YCTZPVGBHLODOV-UHFFFAOYSA-N 469.563 4.063 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21 57473127 LAZNVYILAAQPAI-IBGZPJMESA-N 475.976 4.002 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c1 57492214 WZRFDLJLEWJFKV-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@@H]1C(=O)NC[C@H](c1ccc(C)cc1)N1CCCC1 58147961 MBHMZDTWMGQOHC-DHIUTWEWSA-N 470.013 4.215 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1C 67695005 GCGSDMZTOVDLAC-UHFFFAOYSA-N 498.402 4.291 0 40 JIAB O=C(c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 96299731 RJNBTBXZQOLDBI-VXKWHMMOSA-N 485.506 4.347 0 40 JIAB CCOc1c(Cl)cc(C(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1OC 96585708 AVTMDECUTBROAS-WOJGMQOQSA-N 460.939 4.214 0 40 JIAB CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 100122533 CLHIEJJQODZNSH-UJOCQTKCSA-N 497.570 4.392 0 40 JIAB CC/N=C1\S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1ccc(N(C)C)cc1 102444041 OJLHDZALCXHFBX-WFIURYHDSA-N 451.596 4.052 0 40 JIAB COC(=O)c1ccc(N2CC(O)=C(c3nc(-c4ccc(OC)c(OC)c4)cs3)C2=N)cc1 102726639 JZICCRHWOAHBTK-UHFFFAOYSA-N 451.504 4.380 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NC[C@@H](c3ccccc3)N(C)C)c3ccccc3C2=O)cc1 103004010 QSXNYFKASJRZJW-UEWRSKAFSA-N 483.568 4.284 0 40 JIAB Cc1cc(O)c2c(C)c(CC(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)c(=O)oc2c1 106944994 YDOSEDYDFVVGHF-NKUCUZEISA-N 462.590 4.080 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccc(C)c(C)c2)C1 138837437 WRNUPKQUOKPEQR-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB COc1cccc(/C=C2/SC(=O)N(Cc3c(F)cccc3Cl)C2=O)c1OCC(=O)O 215175420 VXXWNBNBHODOAT-LZYBPNLTSA-N 451.859 4.188 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3ccc(C)c(C)c3)S(C)(=O)=O)s2)cc1 223187619 FKQPSTCIWLQEQK-UHFFFAOYSA-N 474.608 4.015 0 40 JIAB CCCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2 223269467 MGQIHEGHNGRRGG-VWLOTQADSA-N 488.584 4.480 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2F)cc1 223592165 GGBFUUCCSMLURX-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)cc1 223771332 LDSKAVFPUDIYBC-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1cc(Cl)cc(Cl)c1 224735028 SVKOPNQKJXGHOZ-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)cc1NC(C)=O 225311718 JCUOPZXGEPAWOJ-DQEYMECFSA-N 484.585 4.411 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)c1 225709746 MSZLPRHQCDUEPZ-GOSISDBHSA-N 461.400 4.326 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1 248127110 IICKGZRBPGMZNT-OJJQZRKESA-N 499.954 4.377 0 40 JIAB Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 260894897 GGAAZLBNHTYGHK-CQSZACIVSA-N 482.027 4.399 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCSCc3cccc(Cl)c3)C2)cc1 260895401 IBLZTTPZDRNSPX-IBGZPJMESA-N 467.056 4.099 0 40 JIAB CC1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1 408556568 DMKUXJSYWCGDEE-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB Cc1cccc(C)c1NC(=O)c1cc2cc(Cl)ccc2n1NC(=O)C(=O)NCCCOC(C)C 408577053 IDJBROLNQHVWSW-UHFFFAOYSA-N 484.984 4.165 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC(C)C)c2)c2ccccc2OC)cc1 408614086 ZZLQOKHSOWZKAA-UHFFFAOYSA-N 484.574 4.325 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccccc3F)C2)cc1 408615134 MIOOHBIRLYNGDC-IBGZPJMESA-N 475.520 4.146 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1 408629673 FZFRVRGPAUXLGZ-UHFFFAOYSA-N 483.565 4.142 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)c1ccc(Cl)cc1 408646954 JDEXAVYATODZHP-LRGYGIHKSA-N 469.324 4.041 0 40 JIAB COc1ccc(OC)c(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1 408654890 GYEPDDMHXWVYPS-SFHVURJKSA-N 490.512 4.031 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409141756 WPCXKGIBAKEUCH-GOSISDBHSA-N 451.596 4.445 0 40 JIAB CN(C)CC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3)C2)CC1 643569440 VXQKJTPEJBKKSJ-UHFFFAOYSA-N 463.666 4.464 0 40 JIAB CCCn1nccc1C(=O)N1CCCCN(CC)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643583558 BEVBDQXFSIMAQN-NRFANRHFSA-N 454.615 4.485 0 40 JIAB O=C1C[C@@H]2CCN(C(=O)Nc3cccnc3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646718 QSELCEOTDLRSDX-SFTDATJTSA-N 464.566 4.257 0 40 JIAB CCOC(=O)c1c(C)n(C)c2ccc(OC(=O)NC3(C(F)(F)F)Oc4ccccc4O3)cc12 1470993 QDOKVDSCQIRHMF-UHFFFAOYSA-N 464.396 4.439 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)N1c1ccc2c(c1)OCCO2 2149945 DJIUMEBBLFJGPB-SQJMNOBHSA-N 451.482 4.422 0 40 JIAB biogenic CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3 2373749 WAOPDGJPWSIKFP-JOCHJYFZSA-N 483.586 4.341 0 40 JIAB O=C(COC(=O)c1cccc(I)c1)Nc1nc(-c2ccc(F)cc2)cs1 3293683 GSWUXTGYQKPZSG-UHFFFAOYSA-N 482.274 4.349 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)NCc1ccc2c(c1)OCO2 3344947 KRZGUJSAQHHIEC-UHFFFAOYSA-N 490.560 4.464 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)c1ccco1 3414144 HVXJDLMFBBDIIB-AWEZNQCLSA-N 488.418 4.481 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Br)n1Cc1ccccc1)N1CCCC1 3481111 GKZHZNJAHUEMRR-UHFFFAOYSA-N 457.397 4.470 0 40 JIAB Cc1ccc2c(COC(=O)c3cccc(S(=O)(=O)N(C)c4ccccc4)c3)cc(=O)oc2c1 3514316 BXIQKOKIBAMLNR-UHFFFAOYSA-N 463.511 4.284 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)Cc3cccc4ccccc34)CC2)c1C 3556892 SGROJFSCIWQOAB-UHFFFAOYSA-N 450.604 4.149 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(OC)c(OC)c3)C2)cc1OC 4201256 RJWSXBZXVKQUTK-OAQYLSRUSA-N 482.558 4.261 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 6078244 KAOHVNOEFBZQCJ-UHFFFAOYSA-N 465.667 4.149 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CCCOC)CCC4)cc1 6601143 CPYQMKAJVKQYOG-UHFFFAOYSA-N 473.620 4.113 0 40 JIAB CCc1ccccc1NC(=O)CNC(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1 8709205 CIIICZQLPKBBCF-UHFFFAOYSA-N 465.550 4.487 0 40 JIAB C[C@@H](Nc1ccc(Oc2ccc(Br)cc2)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8747360 FALDDXVZIBDUMX-CQSZACIVSA-N 490.379 4.328 0 40 JIAB O=C(CN1C(=O)COc2ccccc21)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 8751153 MNVPYVPGCWQVNE-UHFFFAOYSA-N 469.419 4.322 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCCSc3ccc(Cl)cc3)o2)c1)N1CCOCC1 8882311 HGLVNRARXTWTPD-UHFFFAOYSA-N 498.051 4.295 0 40 JIAB COC(=O)C1=C(C)Nc2sc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(N)c2[C@@H]1c1ccncc1 9060705 DQISJQDBMXLEKG-SCEFEDFDSA-N 478.618 4.428 0 40 JIAB CCOC(=O)C1CCN(C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(Cl)cc4)c3s2)CC1 9096926 CXWGFRLSDYPCKK-UHFFFAOYSA-N 489.981 4.007 0 40 JIAB Cc1ccc(N2C[C@H](C)Cn3c2nc2c3c(=O)n(Cc3ccccc3Cl)c(=O)n2C)cc1C 9209909 UVPZGGRPVCLNOY-HNNXBMFYSA-N 463.969 4.003 0 40 JIAB O=C(Nc1nc2ccccc2s1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 9245878 MOFLFYFIWAYLTK-UHFFFAOYSA-N 455.605 4.215 0 40 JIAB Cc1cc(C(=O)COC(=O)CCC(=O)c2cccs2)c(C)n1C[C@@H]1COc2ccccc2O1 9315549 WWMAZIKHPPIWND-GOSISDBHSA-N 467.543 4.395 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)[C@@H](Sc2nc3cc(Cl)ccc3[nH]2)c2ccccc2)cc1 9356199 PRZGDSBHHYBZBO-IBGZPJMESA-N 472.979 4.336 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1C)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9451415 MAFFTVKJNPGOHO-FGZHOGPDSA-N 468.619 4.372 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 9491359 OPANPFVRCGWFQT-HSZRJFAPSA-N 460.603 4.154 0 40 JIAB Cc1cccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@@H]3CCCO3)cc(=O)n12 9499318 DLTAKIMGHOTJTR-IBGZPJMESA-N 467.982 4.386 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc(O)c(OC)c2)cc1 9579897 ZODULVRNJSKRQD-AVRDVDJQSA-N 486.524 4.344 0 40 JIAB CC[C@H](C)c1ccccc1N1C[C@@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O 9595295 OGKXTLUNCQQNFI-IRXDYDNUSA-N 480.996 4.492 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CC[C@H]2CCCC[C@@H]2C1 9595973 MXWVCUDTXKKRKC-UYAOXDASSA-N 470.591 4.301 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(SCc3ccccc3F)s2)c1 9632514 JFKNORBOSTZONL-UHFFFAOYSA-N 487.003 4.126 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1 9764646 IVXWOQJJPGQUKK-XJCKULRNSA-N 460.574 4.463 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(-c3cc4ccccc4o3)cc2)cc1 9817211 BPNHPGBUFFYQAR-UHFFFAOYSA-N 477.542 4.317 0 40 JIAB CCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1-c1cccc(C)c1 9883618 NNDWUWZVNXZANG-UHFFFAOYSA-N 456.369 4.336 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)ccc1OCC(=O)N1CCCCC1 9884036 DHYDIMIEKAZONT-UHFFFAOYSA-N 492.931 4.065 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Sc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c2ccccc2)cc1Cl 9912857 UKSUYUSASHLXCA-YWZLYKJASA-N 492.022 4.481 0 40 JIAB CCN1CCC(NC(=O)CSc2nnc(-c3ccc(N(CC)CC)cc3)n2-c2ccccc2)CC1 10072972 BMYFISZRGOFNAC-UHFFFAOYSA-N 492.693 4.473 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 10536658 JJPXGFXAFCYUAM-VWLOTQADSA-N 485.609 4.411 0 40 JIAB CCOCc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)oc2ccccc12 11242918 GVIBLYPDEOWJSC-UHFFFAOYSA-N 464.518 4.437 0 40 JIAB O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1 12276906 WENIEQIAXMDCFK-UHFFFAOYSA-N 478.822 4.235 0 40 JIAB COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2ccccc2C(F)(F)F)cc1OC 12361694 DNRQYYOTEONLTJ-NRFANRHFSA-N 466.481 4.318 0 40 JIAB O=C1Nc2ccccc2CC[C@H]1SCCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1 12408903 NSBGZXZMACEYEF-OAQYLSRUSA-N 459.011 4.227 0 40 JIAB COc1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(Cl)cc4)no3)c2=O)c1 12416062 LRMIPCWMYLYWOR-UHFFFAOYSA-N 464.909 4.483 0 40 JIAB O=C(O)c1sc2cccc(F)c2c1CSc1nnc(N2CCOCC2)n1-c1ccccc1 12561238 IKEOZYFDGDOPCP-UHFFFAOYSA-N 470.551 4.448 0 40 JIAB O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 12584155 ZZPCAEHWHAVIOK-BUHFOSPRSA-N 466.541 4.189 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCOC(C)C)n2-c2ccccc2)c1 12592432 PFTWNEWBYNHLOA-UHFFFAOYSA-N 474.652 4.482 0 40 JIAB COc1cc(C(=O)Nn2cnc3sc(C)c(-c4ccccc4)c3c2=O)cc(Cl)c1OC 12758433 KFHOVVPTLQIHAD-UHFFFAOYSA-N 455.923 4.488 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3c4cccc5cccc(c45)S3(=O)=O)[C@@H](c3ccco3)C2)cc1 12765040 UVAWPYRLUVYJTA-JOCHJYFZSA-N 487.537 4.328 0 40 JIAB CC(C)OCCCNC(=O)CSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1 12765721 BAHDTQDAOPPZBR-UHFFFAOYSA-N 490.423 4.172 0 40 JIAB O=C(Nc1nc2ccc3ccccc3c2s1)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1 12821173 LSUJKIHPUQTADC-KRWDZBQOSA-N 467.572 4.159 0 40 JIAB CC(C)n1ncc2cc(C(=O)N(C)CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnc21 12901398 CMZGLSJRYVQAOH-UHFFFAOYSA-N 453.852 4.395 0 40 JIAB O=C(c1csc(-c2ccsc2)n1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21 12914933 FAJFRCFRWNBOJV-UHFFFAOYSA-N 459.618 4.249 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1C 12928950 JATOSSSBOFKFBJ-XMMPIXPASA-N 467.591 4.072 0 40 JIAB CC1=C2C(=NC(=O)[C@H](NC(=O)c3ccccc3)[C@H]2c2cccc(C)c2)N(c2ccc(C)cc2)N1 13038495 NOXPTFDQPJMQLD-LOSJGSFVSA-N 450.542 4.423 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 13128853 NYVBTPJUYDHTKX-DHLKQENFSA-N 463.534 4.020 0 40 JIAB CC(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCCC1 13501368 TWPUFGMYDQMHRC-VWLOTQADSA-N 468.573 4.367 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H](c2nc3ccccc3s2)C1 14141808 RLCUNPDSDYHDML-MSOLQXFVSA-N 487.622 4.242 0 40 JIAB C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C12CC3CC(CC(C3)C1)C2 15314339 HLHKDDHLQGYMPB-LRYXAPPNSA-N 451.032 4.459 0 40 JIAB Cc1ccc(NC(=O)CSCc2nc(N)nc(Nc3ccc(F)cc3)n2)c(Br)c1 15496521 KKBLJBQBXMPKAR-UHFFFAOYSA-N 477.363 4.279 0 40 JIAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCc2sccc2[C@H]1c1cccs1 15512725 SWDBPWZPCOQIRB-VGSWGCGISA-N 488.656 4.055 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccc(C(F)(F)F)cc1 16047838 IYQULAWRRLUDNV-UHFFFAOYSA-N 497.476 4.370 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 16263046 JQQJYWNKKJAUMD-NRFANRHFSA-N 495.008 4.057 0 40 JIAB Cc1cc(O[C@@H](C)C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl 16753463 UDMNSWBLVKYXIV-FUHWJXTLSA-N 453.963 4.079 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 20020547 BHLOXKVJKMHTRQ-LJQANCHMSA-N 480.586 4.093 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2F)cc1C 22247589 SFXZSIGWDDIROR-FQEVSTJZSA-N 492.519 4.339 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1Cl 22269535 CFXRDCJTIHTLNI-NRFANRHFSA-N 476.957 4.406 0 40 JIAB COc1ccc(CCNC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 22503545 PKRQSNYNFIQWPT-UHFFFAOYSA-N 465.575 4.201 0 40 JIAB O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1 22699986 MMZMUCNASYXCRA-JOCHJYFZSA-N 470.516 4.342 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=O)CCCn1c(C)csc1=O)CC2 24446221 BSMFDULOJSEHRP-QFIPXVFZSA-N 458.605 4.251 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)N1CCN(c2ccncc2)CC1 24774808 PUHIEQJZEWPFIN-VAWYXSNFSA-N 465.557 4.305 0 40 JIAB O=C(CSCc1cc(=O)n2ccsc2n1)N1CCc2sccc2[C@@H]1c1ccccc1 25904432 VUDAMNZRHNFKIA-NRFANRHFSA-N 453.614 4.225 0 40 JIAB Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 26771952 PAYVUEHXDUHQIG-JOCHJYFZSA-N 473.525 4.389 0 40 JIAB biogenic COc1cccc(CSc2nnc(Nc3cc(Cl)ccc3OC)c(=O)n2-n2cccc2)c1 28535053 LYHFWAKPPFEADC-UHFFFAOYSA-N 469.954 4.458 0 40 JIAB Cc1nc(SCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)n(C[C@@H]2CCCO2)c1C 29619283 FUJJQSFVJFPUCA-IBGZPJMESA-N 460.003 4.308 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1 34847971 SZUZUGRXRMZQPE-XMMPIXPASA-N 482.492 4.336 0 40 JIAB C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1CC(=O)N[C@]1(C)CCS(=O)(=O)C1 35349111 LGMZYQFVYJWXRR-DNHRDODTSA-N 486.037 4.023 0 40 JIAB Cc1ccc(-c2csc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2-n2cccc2)cc1 35480864 GGTRZGAVMCXHPI-UHFFFAOYSA-N 465.600 4.134 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 40062929 JYDDDZHNYPKXKZ-RXVVDRJESA-N 462.999 4.388 0 40 JIAB CC(C)c1ccc(OCCOC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 40373270 ULXDCSPJTDJSCR-QHCPKHFHSA-N 466.544 4.407 0 40 JIAB COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccc(C)cc45)ccc32)c1-c1ccc(F)cc1 40392231 KLZLFTBVCISVKC-UHFFFAOYSA-N 482.519 4.424 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)CCCN(c1cc(Cl)ccc1Cl)S(C)(=O)=O 44949867 PBBWWCDPJPLVOV-UHFFFAOYSA-N 495.432 4.350 0 40 JIAB CCCOc1ccc(CN(CCCN(C)C)S(=O)(=O)c2cccc(C(C)=O)c2)cc1OCC 48339806 CHZRBDDSVIVFRO-UHFFFAOYSA-N 476.639 4.219 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)nn1-c1ccccc1 57293350 ZVNVILCBDVVDHX-UHFFFAOYSA-N 479.584 4.115 0 40 JIAB Cc1cc(F)ccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2ccsc2c1=O 67217444 WLUUQGOLEOESOW-UHFFFAOYSA-N 483.546 4.032 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1-c1ccc(F)cc1 67237388 BWDYXFNGBGYRFB-UHFFFAOYSA-N 480.521 4.069 0 40 JIAB CCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(C)cc1)C=C(c1ccc(Br)cc1)N2 101618446 FXVJABAWTNJLRB-SFHVURJKSA-N 474.384 4.167 0 40 JIAB CC1(C)[C@@H](O)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)[C@@H]4C[C@H](O)[C@H]13 118925604 WENNXORDXYGDTP-QXHNSQGRSA-N 490.725 4.437 0 40 JIAB CCOc1ccc(CNc2nc(NCc3ccc(OCC)cc3)n(C(=O)c3ccccn3)n2)cc1 199432295 OEBDXRQWHCKXBI-UHFFFAOYSA-N 472.549 4.383 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c3cc2c1C 208172176 GLJOAUXGSXNZQQ-RBUKOAKNSA-N 472.541 4.205 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 222890084 ZYNDGDYAVZMIJR-OAQYLSRUSA-N 456.995 4.351 0 40 JIAB COCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223030876 NJIHEVIGGZEIDQ-VQTJNVASSA-N 457.939 4.312 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccc(OC)cc1 223225713 ZXISDQKLSUPDGS-SANMLTNESA-N 460.574 4.159 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)cc1 223513511 UYDZQZWTMUMQTE-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Cl)c1 223716460 RMPMSJZBUXHPJI-VXKWHMMOSA-N 454.983 4.451 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223883671 JWFVVFQSBQFVGY-SFHVURJKSA-N 473.548 4.415 0 40 JIAB COc1ccc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1Cl 224145560 MGEVDGHYABUMSF-UHFFFAOYSA-N 489.421 4.052 0 40 JIAB Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1 224470023 WBMQHPRRFXYIDL-MOHJPFBDSA-N 460.603 4.218 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC(C)C)c(Br)c1 224665078 IIBDFALPXZBBPJ-MRXNPFEDSA-N 479.390 4.471 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCc1ccc(Cl)cc1Cl 225209713 REAZZTOLYORVJB-UHFFFAOYSA-N 474.435 4.273 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1Cl 225549715 FOXWFLQRSXBVIZ-AWEZNQCLSA-N 485.389 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 225786190 MDFQPVQNNBGQEM-UHFFFAOYSA-N 464.893 4.189 0 40 JIAB COc1ccccc1CN(CC(=O)O)C(=O)c1ccc2c(c1)C[C@@](C)(Cc1ccc(F)cc1)O2 257232021 GJAYDQZGTXEVAS-HHHXNRCGSA-N 463.505 4.498 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@H](Oc3ccccc3)[C@@](C)(O)C2)nc1-c1ccc(F)cc1 257273370 NGGOJHCAPFUGLN-RDPSFJRHSA-N 455.555 4.100 0 40 JIAB Cc1c[nH]c(-c2nccnc2C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)C2)n1 257314711 UYDRSGULCGVWNU-FQEVSTJZSA-N 470.552 4.395 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1 260808264 IENQPXMBAWIZPA-FXAWDEMLSA-N 490.622 4.057 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)CCc2ccccc2)cc1NC(=O)c1ccccc1F 408582932 GDUMUQQYLLJNEU-QGZVFWFLSA-N 456.539 4.386 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc(O[C@@H](C)C(=O)NC4CCCCC4)cc3)CC2)c1C 408602079 HQMNAWYZHXYFSA-QFIPXVFZSA-N 499.677 4.031 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)Cc2ccccc2)cc1 408613871 WRSXHWRYEFNTRX-QFIPXVFZSA-N 450.604 4.323 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1=O 408641120 KOLCRBXRYNLNPE-SFHVURJKSA-N 454.482 4.008 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408641943 DLEOJSXIACOYCC-YKTUVVHCSA-N 499.350 4.049 0 40 JIAB O=C(COC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccccc1 408672008 YOYOHKKRGULDID-UHFFFAOYSA-N 476.099 4.078 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1O 408846212 XWEUMVCNSKALPZ-GVMLUORFSA-N 484.552 4.172 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCOCC1 409136461 ZBJGYIIHLWVFRM-BKUYFWCQSA-N 481.961 4.394 0 40 JIAB CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409163836 YMUUBPHOSOYWHL-UHFFFAOYSA-N 464.378 4.266 0 40 JIAB COCCCN1C(=O)S/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O 409231107 HHNZWENZAPPADV-XYOKQWHBSA-N 465.163 4.293 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409237512 XDAGDVREGYHNPX-HYARGMPZSA-N 472.497 4.455 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1C 409326699 DMGUWTFCYIZUKX-INIZCTEOSA-N 455.559 4.276 0 40 JIAB O=C1CCc2cc(S(=O)(=O)N[C@H](c3ccc(Cl)cc3)c3ccsc3)c(F)cc2N1 512022408 GSBSBTKEMNNQTP-HXUWFJFHSA-N 450.944 4.493 0 40 JIAB O=C1C[C@@H](c2cc3cccc4c3n(c2=O)CC4)c2c(cc(O)c3c(=O)c(-c4ccccc4)coc23)O1 524730371 GWZOEXPZAVHQRR-SFHVURJKSA-N 477.472 4.478 0 40 JIAB biogenic COc1ccccc1-c1cncc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 643551114 XJZGDDZBSXATFC-UHFFFAOYSA-N 451.611 4.086 0 40 JIAB Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCCCO)c1nnc(C)n1-2 1775937525 SSOICPCYGKNSNG-KRWDZBQOSA-N 458.971 4.115 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1I 675344 CYEWPVXTLRPYCR-UHFFFAOYSA-N 484.359 4.027 0 40 JIAB COc1cc(C(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc(OC)c1OC 718655 YDRZYQMRGLCYBG-UHFFFAOYSA-N 452.429 4.373 0 40 JIAB biogenic Cc1nn(-c2ccccc2)c2sc(-c3nnc(SCC(N)=O)n3CCc3ccccc3)cc12 905262 IJDPXPCNBXSAQJ-UHFFFAOYSA-N 474.615 4.474 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)N3CCCCC3)n2C[C@H]2CCCO2)cc1Cl 923663 WIDXDYHZVKLCIT-GOSISDBHSA-N 464.035 4.136 0 40 JIAB COc1ccc(CN(Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C(C)(C)C)cc1 927073 BUVGVOWSWNVJLY-UHFFFAOYSA-N 460.582 4.097 0 40 JIAB CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)s1 1895832 JNLTYXMCVUSCMP-UHFFFAOYSA-N 490.592 4.374 0 40 JIAB CCc1cc(=O)oc2cc(OC(=O)[C@@H](NS(=O)(=O)c3ccc(C)cc3)c3ccccc3)ccc12 2148714 IQSHWVGUUKKJAR-VWLOTQADSA-N 477.538 4.289 0 40 JIAB biogenic C[C@H](c1ccccc1)n1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 2340840 SQQHLJFPEVGMTA-MRXNPFEDSA-N 465.513 4.435 0 40 JIAB COCCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCc2ccccc2)cc1 3636592 PWOBOOIJVIKIJC-VGSWGCGISA-N 466.559 4.104 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 6101394 ISESOMWKHUUKCT-UHFFFAOYSA-N 466.588 4.490 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(c2nc(CN3CCCC3)nc3sc(C)c(C)c23)CC1 8735153 OFAMTNKKKKNQOD-UHFFFAOYSA-N 492.693 4.281 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)n2Cc2ccco2)c1 9130798 FTTNQEQBOYFWAQ-UHFFFAOYSA-N 489.601 4.462 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cc1 9157429 IYXRPZYPIMDEQP-UHFFFAOYSA-N 480.619 4.061 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2)cc1Br 9237804 IWHWYIHTAXRXDM-ROUUACIJSA-N 474.384 4.064 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9263383 YBNAAIFEBPTHFP-VXGBXAGGSA-N 465.004 4.018 0 40 JIAB COc1cccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)c1 9288034 VUBLNNZCDYRIDV-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB O=C(COC(=O)c1cccc(NC(=O)c2cccs2)c1)Nc1ncc(Cl)cc1Cl 9364622 GHZBJDDIZHYDRX-UHFFFAOYSA-N 450.303 4.498 0 40 JIAB COc1cc(/C=C/C(=O)N(C)CCOc2ccc(Br)cc2)cc(OC)c1OC 9439417 VZXACOBHHNKLGT-BJMVGYQFSA-N 450.329 4.026 0 40 JIAB O=C(CSc1nnc(NC(=O)COc2ccccc2)s1)Nc1ccc(C(F)(F)F)cc1 9599939 WBUHQEMTOYHJLJ-UHFFFAOYSA-N 468.482 4.305 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 9662106 OJNZJGWDOIMFMT-UHFFFAOYSA-N 490.931 4.049 0 40 JIAB COc1ccc(-c2nc(-c3ccc(F)cc3)c(SCC(=O)NC[C@H]3CCCO3)[nH]2)cc1OC 9674097 FAIXPXNSHRBLLD-GOSISDBHSA-N 471.554 4.287 0 40 JIAB COc1ccc(-c2cc3ncnc(N(C)Cc4c(C)nn([C@H]5CCS(=O)(=O)C5)c4C)c3s2)cc1 9739204 UBWUDBXLVAAHBM-SFHVURJKSA-N 497.646 4.176 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 9779311 UUSRNVORWIVBRI-UHFFFAOYSA-N 467.566 4.152 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc2c(c1)OCCO2 9790079 JKRGQZPFHTUKPS-UHFFFAOYSA-N 497.356 4.187 0 40 JIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(C)cc3c2=O)cc1 9855655 FACXSCFLKQGAMV-UHFFFAOYSA-N 468.509 4.259 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1 9951488 ZPNBRUAYNMQBAP-UHFFFAOYSA-N 465.962 4.226 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1cccs1 9961523 PLLZAJMJFZFFSF-UHFFFAOYSA-N 479.587 4.123 0 40 JIAB O=C(Nc1nc2c(s1)COc1ccccc1-2)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 10187213 FFSABRRCSFJAAC-GFCCVEGCSA-N 482.008 4.209 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2c1 10252940 ZTPITOSBTSYFKF-UHFFFAOYSA-N 466.584 4.484 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 10433921 XTIHBKOFWLLFSS-UHFFFAOYSA-N 455.511 4.003 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2Cl)cc1 10540441 ULAWHOKXAQQXQO-UHFFFAOYSA-N 478.058 4.082 0 40 JIAB CC(C)n1c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nc2cc(Cl)ccc2c1=O 10869494 QWTPGYPHZCZESA-MRXNPFEDSA-N 473.982 4.021 0 40 JIAB CC(C)c1cc(O)nc(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)n1 11855621 WTRYBCKTBLRKFA-UHFFFAOYSA-N 453.499 4.376 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3C)nn2[C@H]2CCS(=O)(=O)C2)cc1 11996917 MFYWGZAGJWRBSY-KRWDZBQOSA-N 459.955 4.132 0 40 JIAB CC(C)c1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)nn1[C@@H]1CCS(=O)(=O)C1 11997178 IPRBYYJRZHMZQQ-GOSISDBHSA-N 464.547 4.427 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccccc3F)n2)[C@H](CC(C)C)C(=O)NC(C)(C)C)cc1 12476689 IPSMCIWINSBWOB-JOCHJYFZSA-N 480.588 4.150 0 40 JIAB Cc1ccc(-n2c(S[C@@H](C)C(=O)N3CCN(C)CC3)nnc2-c2ccc(Cl)cc2)cc1 12528186 XHIXMUBZQHRJJY-KRWDZBQOSA-N 456.015 4.151 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3ccccc3Cl)cc2)c1C 12536203 STIYGOREMBJVFR-UHFFFAOYSA-N 485.993 4.468 0 40 JIAB Cc1cc(C)cc(-n2c(-c3ccccc3)cnc2SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1 12627641 DMQRXBSTHDXALZ-JOCHJYFZSA-N 495.670 4.426 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)N3CCc4ccccc43)[C@H]2c2cccs2)cc1 12681521 XAFQOZXBYMUTIQ-NLFFAJNJSA-N 460.555 4.283 0 40 JIAB Cc1ccccc1C(=O)N1CCC(C(=O)N(C)CC(=O)Nc2c(Cl)cccc2Cl)CC1 12772364 BICIKAZDECHCLH-UHFFFAOYSA-N 462.377 4.251 0 40 JIAB Cc1sc2nc(S[C@H](C)C(=O)c3ccc4c(c3)NC(=O)CO4)n(CC(C)C)c(=O)c2c1C 12791906 OTERFMHMXRUKMP-CQSZACIVSA-N 471.604 4.425 0 40 JIAB O=C(CN1CCC(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)CC1)Nc1ccccc1 12823907 BUCXXCZYFMYZRP-UHFFFAOYSA-N 466.969 4.147 0 40 JIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 12824846 UWIBDDUXRMRZRP-UHFFFAOYSA-N 474.380 4.322 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1SCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 12932115 OLHYYTNPJIFAEG-UHFFFAOYSA-N 496.614 4.291 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13024553 WANQGXYQDWHWJH-RUZDIDTESA-N 477.609 4.257 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12 13085799 PHPLFUKLXZLTNL-IRXDYDNUSA-N 494.596 4.343 0 40 JIAB COc1cc(OC)cc(C(=O)OC[C@@H]2[C@H](COC(=O)c3cc(OC)cc(OC)c3)C2(Cl)Cl)c1 13305637 IBBHAHPKMAYZHM-BGYRXZFFSA-N 499.343 4.155 0 40 JIAB Fc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496309 BWIFRVGOTGRFBE-QFIPXVFZSA-N 463.586 4.449 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498681 MARFYLOHNYDBNQ-XMMPIXPASA-N 488.548 4.157 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1F 13506618 RVYCIOPBYRVDBO-VWLOTQADSA-N 495.526 4.429 0 40 JIAB COc1cc2cc(CN(Cc3cccnc3)C(=O)Nc3ccccc3F)c(=O)[nH]c2cc1OC 13658241 QDFOWBNWNFUGNL-UHFFFAOYSA-N 462.481 4.314 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nccc(C)n2)sc2c1CCN(Cc1ccccc1)C2 14162772 IIJIXXSYGDECNE-UHFFFAOYSA-N 482.631 4.312 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)sc2c1 14242959 JRJCANPONQHVHM-UHFFFAOYSA-N 486.553 4.129 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 15817396 CMXUEOCGNFNGQK-UHFFFAOYSA-N 460.577 4.228 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 16201705 QEQVKJBNJFZHTI-UHFFFAOYSA-N 497.477 4.127 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)cs1 16277081 XMBBIHQZJZWDIG-UHFFFAOYSA-N 453.589 4.034 0 40 JIAB COc1ccc(Cc2nn(CC(=O)Nc3ccccc3Cl)c(=S)n2-n2cccc2)cc1 16807130 KKLPIROJFQRXNG-UHFFFAOYSA-N 453.955 4.418 0 40 JIAB Cc1cc(C(=O)O[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)c(C)n1Cc1ccccc1 17130096 JECSUIITDYKYDU-NRFANRHFSA-N 461.562 4.174 0 40 JIAB Cc1ccc2c(C)c(CCC(=O)O[C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)c(=O)oc2c1 17265849 ONMITPACSSUURY-KRWDZBQOSA-N 476.529 4.038 0 40 JIAB COC(=O)c1c(NC(=O)CN2C[C@@H](C)O[C@H](C)C2)sc(Br)c1-c1ccccc1 19902600 UNFWEMVYIJFSJW-CHWSQXEVSA-N 467.385 4.012 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1 20022062 SAWBGSJDYDGZDX-SFHVURJKSA-N 462.637 4.148 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O 20478308 AQSXQAZMIKJRGL-KHGIDLIESA-N 483.373 4.480 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)/C(=C\NC[C@H](c2ccco2)N(C)C)c2ccccc2C1=O 20647147 WCFONJJQPYVTGZ-LUDQZLGDSA-N 465.937 4.362 0 40 JIAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccccc1OC(F)(F)F 20745241 ORCPLJLFNJLBJP-LJQANCHMSA-N 460.412 4.275 0 40 JIAB C[C@H](O)Cn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)nc2cc(Cl)ccc2c1=O 22329281 SHLYUKUWKSEJDK-RYUDHWBXSA-N 452.363 4.203 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22928927 RBXZZIVBKARKLF-UGKGYDQZSA-N 450.627 4.400 0 40 JIAB O=C(CN1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1)Nc1ccccc1C(F)(F)F 22933599 YZIHXPSBQRASSD-UHFFFAOYSA-N 479.890 4.165 0 40 JIAB O=C(OCc1nc(-c2cccs2)no1)c1cccc(C(=O)OCc2nc(-c3cccs3)no2)n1 23223145 XCTCSOSLSATHNK-UHFFFAOYSA-N 495.498 4.019 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1 24837866 LWYAZQIGGFJEBP-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB Cc1ncc2c(n1)CC[C@@H](NC(=O)c1nc(-c3cccs3)n(-c3cccc(C(F)(F)F)c3)n1)C2 24976904 QOXMBZCMTAGJEO-MRXNPFEDSA-N 484.507 4.400 0 40 JIAB O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccco1)Nc1ccc(Br)cc1 27019194 HJQOIPASSZFFCR-KRWDZBQOSA-N 454.280 4.038 0 40 JIAB COc1ccncc1NC(=O)C1=C(C)Nc2nc(-c3cccc(Cl)c3)nn2[C@@H]1c1ccncc1 32912762 BFLNOSYGHQKUJJ-OAQYLSRUSA-N 473.924 4.325 0 40 JIAB O=S(=O)(NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 33326415 JRYBFXURAGMCOR-NRFANRHFSA-N 461.630 4.120 0 40 JIAB COc1cccc(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CC[C@H](C(C)(C)C)C5)CC2)c1 34791659 OGLKLPRWAFYHOE-SFHVURJKSA-N 494.661 4.102 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)c1C(F)(F)F 36764351 JCIQEYQHWPAGNJ-UHFFFAOYSA-N 461.396 4.091 0 40 JIAB O=C(CCN1C(=O)c2ccccc2C1=O)CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1 38536027 OQXXCQOBDMEYFW-UHFFFAOYSA-N 498.505 4.023 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1cnc2ccccc2n1 38693505 UCXVMTXKBGXABT-UHFFFAOYSA-N 462.506 4.163 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccc(CN3CCCC3)cc2)cc1)c1ccccc1 44857348 IHUDXUQJVJOGBU-UHFFFAOYSA-N 477.630 4.179 0 40 JIAB O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1CC(=O)N(C1CCCCC1)C1CCCCC1 49573529 WRBXYPAAYWZSCY-QHCPKHFHSA-N 450.583 4.125 0 40 JIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 56945469 ISCAUZAJSWUXKY-QFIPXVFZSA-N 457.933 4.131 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)nc1O 64774855 JVCBCODFVCYTIR-UHFFFAOYSA-N 457.943 4.204 0 40 JIAB COc1cccc(Cn2c(=O)[nH]c3cc(-c4nc(-c5ccc(SC)cc5)no4)ccc3c2=O)c1 67341542 NUNIOWIMRMFYSZ-UHFFFAOYSA-N 472.526 4.186 0 40 JIAB CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)OC)[C@H]21 67665419 ANVXHKJGHXLLPK-DETUFGJMSA-N 450.616 4.194 0 40 JIAB in-vitro COc1ccc(Cn2c(SCC(=O)Nc3cc(OC)cc(OC)c3)nc3ccsc3c2=O)cc1 67689863 SIRARRNKLXDREO-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB Cc1ccc(-c2nc(-c3noc4ccc(C(=O)NCCCN5CCOCC5)cc34)cs2)cc1 96037909 HKWVLHXWMCHIAW-UHFFFAOYSA-N 462.575 4.379 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)N[C@@H](C)[C@@H]2C[C@H]3CC[C@H]2C3)c1 102398084 JUMTXTZRKUGVDT-OZIGNCPNSA-N 456.608 4.383 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccc(F)cc2)cc1 222904327 CXPQYHQSZZWUNQ-UHFFFAOYSA-N 498.561 4.187 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(=O)N1CCCCC1 223940831 NDGYVEALMHHXCF-UHFFFAOYSA-N 462.637 4.009 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2Oc2ccccc2)S(C)(=O)=O)cc1Cl 224158666 CVTLKCPXSLWBQL-UHFFFAOYSA-N 488.993 4.402 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)ccc21 225134101 JFRAEWJLZXQQFV-UHFFFAOYSA-N 481.599 4.478 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 225229660 YFOVKPAJZBHVCL-INIZCTEOSA-N 465.363 4.301 0 40 JIAB Cc1c(NC(=O)C2CCN(Cc3ccc(Cl)cc3F)CC2)c(=O)n(-c2ccccc2)n1C 225577704 QLIFLKZPAZBKTC-UHFFFAOYSA-N 456.949 4.128 0 40 JIAB COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226000080 TVWWRBDWNKPFIU-UHFFFAOYSA-N 493.608 4.179 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCc2cc(Br)ccc21 226072627 GKKSVWKJGBOOPN-UHFFFAOYSA-N 483.815 4.093 0 40 JIAB COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253414780 YOTAJPTYDKKCDQ-OAQYLSRUSA-N 490.556 4.299 0 40 JIAB biogenic Cc1nn(CC(=O)N2CCC[C@@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)c(C)c1C 257311215 UILBWFPLJPNKDU-HXUWFJFHSA-N 467.017 4.391 0 40 JIAB COc1cc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)ccc1OCc1ccccc1 263629381 ASKNRHICSNLNJD-UHFFFAOYSA-N 459.502 4.092 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2c(F)cccc2F)CC1 408562000 WTGPYNJLRLRXPV-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(Cl)cc1Cl 408563106 UCTZYJRBJAJLDK-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N[C@@H](C)CCc1ccccc1 408584818 VNQAMXXLPQTHTH-NRFANRHFSA-N 478.614 4.263 0 40 JIAB CCOC(=O)Nc1cc(S(=O)(=O)Nc2cc(OC)c(Cl)cc2OC)ccc1OCC 408585832 JWHKZDPGNYURRC-UHFFFAOYSA-N 458.920 4.125 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccccc1 408645701 HVQAGVMCLHMUTK-BJFYZAGBSA-N 495.362 4.287 0 40 JIAB CCc1ccccc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 408892871 KLLJUXYXSGJANN-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc4c(cc3Cl)OCO4)C2=O)cc1 409094870 AFUVWFYUWRFGGG-QGMBQPNBSA-N 460.895 4.142 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409140137 DWTJFOPCJKAVMR-SFHVURJKSA-N 451.596 4.445 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1ccc(Cl)c(Cl)c1 409216873 PFQSCXQEPOCYHS-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c1 409346732 ODZJCSMWVJXXFP-OAHLLOKOSA-N 457.987 4.307 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 409360058 ONUZYFAUFZANCF-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB O=C(Nc1ccc(Cl)c(C(=O)NC2CCCCC2)c1)c1ccc2c(=O)n3c(nc2c1)CCC3 615191179 VLBVXQZINDXQED-UHFFFAOYSA-N 464.953 4.311 0 40 JIAB CN1CCC[C@@H](CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1 643583847 CZJSJKMSWAAFBA-QHCPKHFHSA-N 491.680 4.244 0 40 JIAB COc1cc(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C)c1OC 666699 AUUALIKDPRTUEM-GOSISDBHSA-N 476.396 4.206 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 793196 KJGAADUUMLYDRL-BFUOFWGJSA-N 474.395 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](C(=O)Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)cc1 2093723 PLBFLYWTDSQXKY-DEOSSOPVSA-N 463.511 4.035 0 40 JIAB biogenic CCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@H](C)C2 2157083 RHFVCISMOVJBJZ-HRCADAONSA-N 471.648 4.027 0 40 JIAB biogenic O=C(CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1)Nc1ccc2c(c1)OCO2 2629958 QREJZGHBWJNHDE-UHFFFAOYSA-N 469.906 4.151 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2723411 BOXGQGQIDHQBAP-UHFFFAOYSA-N 462.959 4.453 0 40 JIAB CC[C@H](Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1 2969222 OPSOLSZYIXUXAE-NRFANRHFSA-N 489.605 4.114 0 40 JIAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 3242436 BOZPCPGZLKQDQH-UHFFFAOYSA-N 464.465 4.445 0 40 JIAB CCOc1ccccc1-n1c(SCC(=O)NCCc2ccccc2)nc2ccccc2c1=O 3347183 JXUQDOCUWMSYRD-UHFFFAOYSA-N 459.571 4.235 0 40 JIAB Cc1cc(C(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)c(C)n1C[C@@H]1CCCO1 3355469 HHGGGNKCDBVHLS-NRFANRHFSA-N 475.618 4.308 0 40 JIAB O=C(COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)Nc1ccc(Br)cc1 3437267 JWPUBGDTYMFOSE-UHFFFAOYSA-N 469.291 4.448 0 40 JIAB COc1ccccc1-n1c(COc2ccccc2-c2ccccc2)nnc1S[C@@H](C)C(N)=O 3492349 ROPPJVNJOKZJGB-KRWDZBQOSA-N 460.559 4.488 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078379 LYEZUEUUOWFMSH-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB CC(C)[C@@H](C(=O)N[C@@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8789366 BUALWVOPQJRNSZ-KVFJWPORSA-N 458.562 4.105 0 40 JIAB biogenic O=C(Cn1ncc(Cl)c(Cl)c1=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2 9223789 ZQCAAPTUHZDFBE-QPJJXVBHSA-N 472.328 4.068 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccccc3)c2=O)OCCO4)cc1 9225162 QEUZEVVPICHRHM-UHFFFAOYSA-N 455.514 4.332 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccc(C)cc3)c2=O)OCCO4)cc1 9320068 MJTISLZSHHDMDX-UHFFFAOYSA-N 499.567 4.018 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O 9425777 XAWZSMAJRRZWGM-FVESOWDASA-N 467.363 4.030 0 40 JIAB Cc1c(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2Cc2ccccc2)c(=O)n(-c2ccccc2)n1C 9446168 OKUCHZJHIJCDCG-SFHVURJKSA-N 488.617 4.121 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O 9595565 JHCIYRMAFFTAEB-PMERELPUSA-N 497.595 4.398 0 40 JIAB O=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccc(OC(F)(F)F)cc1 9599787 SLEAZCTYNCUWGI-UHFFFAOYSA-N 451.455 4.482 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)c1 9645562 IGSNMIMRBHOLLE-UHFFFAOYSA-N 491.664 4.103 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 9724524 SNQQENSHZIYOPN-LBPRGKRZSA-N 459.000 4.234 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2N2CCCC2)cc1 9728161 AUDAQVZKTPIDDG-UHFFFAOYSA-N 495.557 4.077 0 40 JIAB CC(C)[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 10031596 VZKYCLXPTDQBFH-VWLOTQADSA-N 451.592 4.437 0 40 JIAB O=C(NCCC(=O)N1Cc2cc3c(cc2C2(CCCC2)C1)OCCO3)c1ccc(Cl)cc1 10822312 FUURJGYCUBJGPR-UHFFFAOYSA-N 454.954 4.085 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1-c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 12543156 RDAIIBQRRLTSDG-OAQYLSRUSA-N 484.629 4.154 0 40 JIAB CCOC(=O)N1CCN(c2nc3ccccc3nc2Nc2sc(C)c(C)c2C(=O)OC)CC1 12622712 ONQXIMXNHLZWSW-UHFFFAOYSA-N 469.567 4.117 0 40 JIAB O=C(c1ccccc1OC(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12696728 VPAZVBSZMBHLIR-UHFFFAOYSA-N 498.857 4.107 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2 12762606 WQZVYSUUYHMZGM-UHFFFAOYSA-N 476.430 4.109 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(c3ccccc3)c3nc(C)cs3)C2)cc1 12805025 OMHSAOFWOWPCCG-GOSISDBHSA-N 471.604 4.226 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1)CC2 12895870 DDLIBEFEMZFWBA-QHCPKHFHSA-N 459.546 4.022 0 40 JIAB biogenic COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)N[C@H](Cc4c[nH]c5ccccc45)C3=O)c2C)cc1 13127906 WGUGOJPFTOYSBJ-AREMUKBSSA-N 498.583 4.183 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1 13583578 WIFDIUFSZXNYFY-UHFFFAOYSA-N 464.543 4.257 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 13683597 DPWPCAZIFQTCTD-UHFFFAOYSA-N 453.336 4.439 0 40 JIAB O=C1[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cccc(Cl)c1Cl 13811604 HTWRCSWBJKZAPN-CFZSEITHSA-N 476.747 4.078 0 40 JIAB CCC(=O)Nc1ccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(C)c(C)c4)C3)s2)cc1 13944602 PKXWXJVCETVQCR-KRWDZBQOSA-N 463.563 4.276 0 40 JIAB CC(C)[C@H](NCC(=O)Nc1cc(Cl)ccc1-n1cncn1)c1ccc2c(c1)OCCCO2 14142374 LBXDGPLMONGXAU-QHCPKHFHSA-N 455.946 4.007 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 14154433 XZHYZYRXNOWFSQ-UHFFFAOYSA-N 490.965 4.443 0 40 JIAB COCCn1c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)nnc1-c1ccncc1 14242898 STBYLENLHYKMOW-SFHVURJKSA-N 494.646 4.095 0 40 JIAB O=C(NC(=S)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1)c1ccc2c(c1)OCCO2 14269399 UVDLRGGAZXZVMV-UHFFFAOYSA-N 467.934 4.490 0 40 JIAB CC(C)COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)C)CC3)cc2)c1 14276687 ZTNUZGVXZKFCML-UHFFFAOYSA-N 482.650 4.153 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(F)cc3)cc2)c1 14400418 FWSGEAOPGMLRBL-OAHLLOKOSA-N 474.510 4.050 0 40 JIAB COc1ccc(-c2noc([C@@H]3Cc4[nH]cnc4CN3C(=O)Nc3ccc(Cl)cc3)n2)cc1 15675985 AZROFKIYTWBSMV-IBGZPJMESA-N 450.886 4.453 0 40 JIAB biogenic,in-vitro CN(C)C(=O)C1CCN(Cc2cc(Br)cc3c2O[C@H](c2ccccc2)OC3)CC1 16695752 OVEZFLQJIYNJAT-HSZRJFAPSA-N 459.384 4.357 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H](C)Sc1nnc(CCC(N)=O)n1CC(C)C)oc1ccccc12 17274998 YJZZOQIBWDJBTL-OAHLLOKOSA-N 495.605 4.379 0 40 JIAB CS(=O)(=O)c1ccc2nc(N/C=C3/C(=O)N(Cc4ccccc4)C(=O)c4ccccc43)sc2c1 18168628 CPLWYFVVBAIEAB-XSFVSMFZSA-N 489.578 4.335 0 40 JIAB O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1 18199928 FSGXTPMHIPIHBP-UHFFFAOYSA-N 477.369 4.336 0 40 JIAB CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1cc(Br)ccc1C 19683249 ZWIPPVLDBLFJSN-UHFFFAOYSA-N 479.318 4.214 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1c(C)cc(C)cc1C 20004676 ZJBLVSWTIAQGTB-HSZRJFAPSA-N 466.603 4.457 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H]2CCCc3ccccc32)cc1 20011171 KANICGBOWJQUSX-SANMLTNESA-N 478.614 4.122 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)CC1 20018629 JPZYJDSDOQLTMT-GOSISDBHSA-N 474.623 4.105 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(OCC)c2)c2ccc(F)cc2)cc1 20454465 SYLGKQWLWHKJPD-UHFFFAOYSA-N 486.565 4.135 0 40 JIAB Cc1ccc(C2=NN(C(=O)COC(=O)C3CCN(C(=O)C(C)(C)C)CC3)[C@H](c3ccco3)C2)cc1 21511547 XJUMQVUZBXICOE-QFIPXVFZSA-N 479.577 4.094 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)NC2CCCCCCC2)cc1 22233794 WGEIPKIMHVMOHY-UHFFFAOYSA-N 462.587 4.400 0 40 JIAB CCCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256728 QELUSRQEAXNGGI-UHFFFAOYSA-N 481.958 4.017 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C)cc2)cc1 22345969 LGYVOVHUXDVOLM-VWLOTQADSA-N 464.587 4.393 0 40 JIAB Cc1cc(C(=O)COC(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)c(C)n1CCC1=CCCCC1 22384808 YMFGKUZCWWOLKC-UHFFFAOYSA-N 492.620 4.132 0 40 JIAB Cc1nc2sc([C@H](c3cccc(Br)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22627025 BJGIYONLPDBBLS-FQEVSTJZSA-N 498.450 4.475 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1Cl 22708073 UWQPYMZPXUTJOL-QMMMGPOBSA-N 472.419 4.414 0 40 JIAB CCn1c(CN[C@H](c2ccc(F)cc2)c2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 23989368 KPNVJWFEPHVQIQ-HSZRJFAPSA-N 472.611 4.386 0 40 JIAB O[C@@H](CN1CCN(c2nccs2)CC1)Cn1c2ccccc2c2cc(Br)ccc21 24981643 JSPYXAJLEQZCRS-KRWDZBQOSA-N 471.424 4.197 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4cc(Cl)c(Cl)n4C)CC3)cs2)cc1 32809685 CJCMAAXJKDNQND-UHFFFAOYSA-N 465.406 4.422 0 40 JIAB O=C(Nc1ccc2oc(C3CC3)nc2c1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 32818722 WXGJZDXZLGJTMV-UHFFFAOYSA-N 465.575 4.233 0 40 JIAB CN1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccc3SCc3cccs3)cc2)CC1 32820659 HHHAPMNUCWJNKC-UHFFFAOYSA-N 487.672 4.229 0 40 JIAB Cc1ccc(NC(=O)CS[C@@H](C)C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 33232654 BHZIBNCTAGSEPO-KKSFZXQISA-N 456.999 4.348 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287487 CURDNYQSWNHESZ-UHFFFAOYSA-N 450.564 4.264 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O 34889484 VWECLGRTBUJHQW-SCTDSRPQSA-N 451.592 4.427 0 40 JIAB CN(C(=O)Cn1c(-c2ccc(F)cc2)nc2c(c1=O)CCN(Cc1ccccc1)C2)c1ccccc1 35456592 FNZKWNQLBAYHJB-UHFFFAOYSA-N 482.559 4.271 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3ccccc3C)c21 36621056 CZMNVAOXCZWFML-LJQANCHMSA-N 463.397 4.192 0 40 JIAB COc1ccccc1Nc1nn(CN2CCC(C(=O)Nc3ccccn3)CC2)c(=S)s1 40155497 VLQWWAVIGUQODL-UHFFFAOYSA-N 456.597 4.129 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399438 LNQBMDSUXZQEAV-HNNXBMFYSA-N 458.305 4.193 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2cccc(OC)c2)n1 61997041 YRGRJSSYXJANTL-MRXNPFEDSA-N 469.032 4.131 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3c(C)cccc3Cl)nc(O)c2C1 67291413 KBEXDPQABABYTD-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(F)c(C)c2)cc1 67673709 OUEFBGDFASDWTP-UHFFFAOYSA-N 483.546 4.412 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc12 89568290 CYUUEEBSFDUIQD-LJQANCHMSA-N 452.605 4.260 0 40 JIAB COc1cccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@@H]3C2=O)c1 103685532 AVWAARJGOXGXKN-NGSHPTGOSA-N 452.510 4.079 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)cc1 223148566 CCXRIKYGTNOYLK-UHFFFAOYSA-N 473.363 4.297 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC)c1ccc(C)cc1C 223647775 MQUAMPACNGMRKN-HSZRJFAPSA-N 458.624 4.297 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1 223692270 OAJZIRGRXNGYDG-UHFFFAOYSA-N 474.966 4.094 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1cc(Cl)ccc1Cl 224152015 AXTCRDIRMCIOSU-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1C 224153275 HXWZSUGEMPFWON-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB COc1ccccc1OC[C@@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(C)cc1 224193087 GKDJNFMKTVJPDH-AFDUHFSSSA-N 450.560 4.420 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224664600 IHHNUIMNVVRIPT-SFHVURJKSA-N 496.007 4.192 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSC2CCCCC2)cc1OC 225290493 TXMOUUYEYYTVOY-SILNSSARSA-N 458.580 4.250 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1c(F)cccc1Cl 225848671 BAUQBVSBXNEWQH-HXUWFJFHSA-N 489.034 4.082 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(CC)S(=O)(=O)c1ccc(OC)cc1 226073575 KHPARJKUMAZBJS-UHFFFAOYSA-N 483.428 4.232 0 40 JIAB Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(C(=O)c3cccc(F)c3)CC2)ccc1Cl 257207076 BGFSWSFCIJBNNY-UHFFFAOYSA-N 488.987 4.338 0 40 JIAB O=C(c1ccc(Cl)c(N2CCCCC2)c1)N1CCOC[C@H](Cc2nccn3cccc23)C1 257215852 CRYANKMVQKSCRY-LJQANCHMSA-N 452.986 4.309 0 40 JIAB CN(C)CCCNC(=O)c1cccc(-c2c[nH]nc2[C@@H]2CCCN(CCOCc3ccccc3)C2)c1 257325625 WTSWLRYILHWTFD-AREMUKBSSA-N 489.664 4.154 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2C)c(C)c1 408549010 VPONNKMGDBRTDP-UHFFFAOYSA-N 463.603 4.375 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)cc1 408562866 GGOCCZCYGMIZNB-UHFFFAOYSA-N 456.520 4.156 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccccc3)CC2=O)cc1 408638288 QUGVYSTVLLGRPV-WIYYLYMNSA-N 451.519 4.201 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)c(C)c3)CC2=O)cc1Cl 408645556 UYIVXGRERKXQMC-QMMLZNLJSA-N 492.959 4.371 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)c2ccc(Br)cc2)CC1=O 408648680 KBDDACPIQOFHEU-SFHVURJKSA-N 458.352 4.353 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4)c3)C(=O)[C@@H]2C1 408655359 CSULJQXOOAMDTR-VOBQZIQPSA-N 454.910 4.061 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408669718 RVBBDXQJZIAUAA-NXBKFZNKSA-N 486.568 4.106 0 40 JIAB NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)NCc3ccccc3)cc2s1 408749779 UETFVLIEOGROIH-UHFFFAOYSA-N 476.583 4.056 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(Br)cc1 409356424 GPBYYHPECDLCJO-UHFFFAOYSA-N 473.396 4.274 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)c1 409361684 RCRQAORBPBKFRD-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(NC(=O)C[C@@H](c2ccsc2)n2cccc2)cc1N1CCCCS1(=O)=O 524734332 UGOJFSCNSQRCHH-IBGZPJMESA-N 459.593 4.106 0 40 JIAB CN1CCC(CNC(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)CC1 643575837 QLTQEFYOEAAMNG-UHFFFAOYSA-N 466.626 4.087 0 40 JIAB C[C@H](NC(=O)CCCC(=O)c1ccc2c(c1)OCCO2)[C@@H](O)c1c(Cl)cccc1Cl 1545599255 NBOXZXMFIQOLFC-WHEQGISXSA-N 452.334 4.356 0 40 JIAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc4c(c3)OCO4)ccc21 1615108810 RNRCXPZXLQHZLI-UHFFFAOYSA-N 479.621 4.431 0 40 JIAB CC(=O)N1CCCCCCCN(CC(C)C)Cc2cc(C(=O)N3CCC[C@H]3C(=O)O)ccc21 2037940773 KPDDDWZWKLZGLA-DEOSSOPVSA-N 457.615 4.151 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(Cc3ccc(C(C)C)cc3)Cc3ccccc31)N2S(C)(=O)=O 2037949708 SDSGECRXTGXDMY-FTJBHMTQSA-N 483.678 4.361 0 40 JIAB Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 874772 DKLSQKNHOGQRFQ-UHFFFAOYSA-N 478.662 4.375 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1 926180 FFTKGDYPVRXYPJ-UHFFFAOYSA-N 450.546 4.074 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 983604 BVYPRAGFLQFJSG-UHFFFAOYSA-N 464.893 4.453 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)COc2ccc(Cl)cc2)cc1 1105868 GFTOOLCZZIMZMQ-JOCHJYFZSA-N 479.920 4.110 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1Cl 1812469 LEAAKZZEIHIQRS-JKALPCAWSA-N 473.381 4.105 0 40 JIAB COc1ccc(-c2nnc(SCn3nnc4ccccc4c3=O)n2-c2ccc(Cl)cc2)cc1 2651762 HHXBEKKQYUKSGB-UHFFFAOYSA-N 476.949 4.451 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1 3304121 LIPLJNVGJULDKW-UHFFFAOYSA-N 480.586 4.106 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12 3308990 FHZHEPNURRHRMX-UHFFFAOYSA-N 469.541 4.370 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCc1ccc(F)cc1 3501847 ADAAZRRAIWLJTQ-UHFFFAOYSA-N 451.498 4.132 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(CNc3cc(Cl)ccc3Cl)n2CC)s1 6860944 CXARMMCDYHFUCQ-UHFFFAOYSA-N 472.427 4.362 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCOCC4)c(F)cc3c2=O)cc1 8596462 XZBYHMNHNDWGIB-UHFFFAOYSA-N 492.572 4.167 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1 8775615 LMNPPGTZXMSTBN-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C)cc1 8882925 PYISBQOXEZXEDZ-UHFFFAOYSA-N 451.567 4.184 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)c1 8897864 OHFPRMLXHSDYJJ-UHFFFAOYSA-N 498.992 4.031 0 40 JIAB CCN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2NC(=O)c2ccc3ccccc3c2)CC1 9121133 IQEGRJKMOFYXQW-UHFFFAOYSA-N 494.661 4.265 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N(C)[C@H]2CCCc3ccccc32)nnc1N1CCOCC1 9206244 KRGZPAXJDNUVOP-QHCPKHFHSA-N 477.634 4.040 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=O)N2CCC(C)C)c1 9288102 AUHXBSNMRFUJRL-OAQYLSRUSA-N 451.523 4.075 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)sc1C 9303498 BTWXLNQPQCNMIP-NSHDSACASA-N 499.449 4.496 0 40 JIAB O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccc(F)cc2)N1C[C@H]1CCCO1 9356764 GNJVMZOECBQQQE-DNVCBOLYSA-N 458.283 4.419 0 40 JIAB CC[C@H](Sc1nc(C)cc(C)n1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1 9408703 AHSNHMBWAUBQQA-INIZCTEOSA-N 478.441 4.350 0 40 JIAB O=C(O)CCSc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4 9439512 OPTMZADMUKOZES-UHFFFAOYSA-N 480.567 4.291 0 40 JIAB CCOc1ccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OCC 9445137 CIBPYJTVDGNMFY-UHFFFAOYSA-N 496.482 4.135 0 40 JIAB O=C(Nc1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 9449536 KFQBAPMGRGJEQH-UHFFFAOYSA-N 487.313 4.446 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc1 9461324 GAEBHDGGMTZJMB-NRFANRHFSA-N 470.616 4.395 0 40 JIAB CCn1c(CSc2nc3ccc(OC)cc3[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9467209 ZGLHSRMMZKKVPG-UHFFFAOYSA-N 485.635 4.408 0 40 JIAB COc1ccccc1Nc1nnc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 9508200 XCYPUKAVMMJVBS-OAHLLOKOSA-N 496.618 4.207 0 40 JIAB Cc1nc(NC(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(Cl)cc1Cl 9578700 DBXXBODWMUJOKM-UHFFFAOYSA-N 479.271 4.302 0 40 JIAB CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC(=O)c2ccc(N(C)C)cc2)CC1 9602059 MPGGSBUQUAPNMW-HTIOENIKSA-N 450.579 4.032 0 40 JIAB COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2c3ccccc3C(=O)N2CCC(=O)NCCN(C)C)c1 9614604 YOPHXLNMOHBRGJ-LJAQVGFWSA-N 496.611 4.457 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)CCC(=O)N2CCC(c3ccccc3)=N2)cc1 9815088 YOWXQIIDPWNHSX-UHFFFAOYSA-N 470.529 4.303 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N(Cc1ccccc1)c1nc2ccccc2s1 10187482 KBVLHXKRXKJFJB-UHFFFAOYSA-N 493.610 4.164 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10325623 UYMZBFKORIGBPZ-UHFFFAOYSA-N 456.539 4.073 0 40 JIAB Cc1cccc(CNC(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccccc2)c1 10447598 BDWDOWGTPVTFNC-UHFFFAOYSA-N 473.392 4.269 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4ccc(F)cc4)[C@H]3C2=O)cc1 11851545 BWFLKAYZLZOWIC-SGNDLWITSA-N 474.488 4.362 0 40 JIAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CC[C@H](c4ccccc4)C2)c2ccccc23)cc1 12420830 DYZWNUHQTLDFJS-KMRXNPHXSA-N 485.609 4.422 0 40 JIAB COCCn1c(SCC(=O)c2ccc(C)c(C)c2)nnc1-c1cc(OC)c(OC)c(OC)c1 12498618 GJHZYGYLUXFGCD-UHFFFAOYSA-N 471.579 4.209 0 40 JIAB CCCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12515341 WLKANROEBXHVRW-HXUWFJFHSA-N 478.590 4.205 0 40 JIAB CC(C)(CNC(=O)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1)N1CCCCC1 12605119 QKNYEGQFQVPPCR-UHFFFAOYSA-N 494.455 4.244 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)[C@@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1 12701773 JAJWAXSGMXNGGO-QHCPKHFHSA-N 494.665 4.212 0 40 JIAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1 12745794 UNPQNFNAQZFSDY-XMMPIXPASA-N 453.970 4.203 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 12763216 CFKROLIGVDJGBY-DEOSSOPVSA-N 485.581 4.058 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)NCCCN3CCOCC3)cc12 12768352 QRBHXQAZFHWQPW-UHFFFAOYSA-N 467.422 4.213 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccccc3SC[C@]3(C)NC(=O)NC3=O)c2)cs1 12773295 ZFEFIYARGYZKOP-QFIPXVFZSA-N 452.561 4.061 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnc([C@H]2COc3ccccc3O2)o1 12905970 QQIMUXIWZPJUMX-OAHLLOKOSA-N 451.957 4.438 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1 13069248 SVFOSVGIQMHGSR-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c1 14165145 ANBMMDVNVPWGCB-FQEVSTJZSA-N 465.579 4.148 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CCNC(=O)c3ccccc3Cl)cc2)cc1 14202276 AMRALNOTBBNMPA-UHFFFAOYSA-N 451.910 4.360 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F)Nc1ccc(F)c(F)c1 14354090 FXALPFSPONKEBC-UHFFFAOYSA-N 452.429 4.073 0 40 JIAB COc1cc2c(cc1NC(=O)CCS(=O)(=O)c1ccc3c(c1)OCCO3)oc1ccccc12 15081249 GQNKAQMMAJBPDN-UHFFFAOYSA-N 467.499 4.168 0 40 JIAB CSc1ncc(C(=O)OCc2nnc(-c3ccc(Br)o3)o2)n1-c1ccc(F)cc1 15126376 TYPVXVRUEJAHES-UHFFFAOYSA-N 479.287 4.496 0 40 JIAB Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC2)n1 17012784 RYZALZYRRMBUMC-UHFFFAOYSA-N 493.633 4.079 0 40 JIAB CCc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2Cc3ccccc3CN2)cc1 17045711 CWUPAYXEUIJXNS-SXOMAYOGSA-N 466.585 4.111 0 40 JIAB biogenic C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C1 17244847 NUSZKZZCOSBINN-GASCZTMLSA-N 475.636 4.217 0 40 JIAB Cc1ccc(-c2nnc(Nc3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1S(=O)(=O)N(C)C 18084207 RHYIYXIIEGPTSZ-UHFFFAOYSA-N 489.601 4.301 0 40 JIAB CCN1CCN(C2=C(Sc3ccc(C)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1 19793103 IHJBNXWHMVEORL-UHFFFAOYSA-N 459.974 4.302 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)C2CCCCC2)cc1OC 20011371 LATVVJGKTKHULG-QHCPKHFHSA-N 486.634 4.221 0 40 JIAB C[C@H](NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1cccc(Br)c1 20015434 IFVDZACEJIALAQ-LBPRGKRZSA-N 494.238 4.395 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3)cc2)c2cc(C)cc(C)c2)cc1 20036333 VDMOGSKIXYEXCA-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl)c1ccccc1 20494900 OTSDDFFQAPFTIC-HNNXBMFYSA-N 471.966 4.455 0 40 JIAB COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCCc3c[nH]cn3)C[C@@H](c3ccccc3F)N12 20504090 KVICJBLFDNXICL-JBSJPJJHSA-N 487.579 4.207 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)NCc1cccc(C(F)(F)F)c1 21872915 ZUVYZALQTLXNHV-UHFFFAOYSA-N 452.454 4.015 0 40 JIAB COCCn1cnnc1SCC(=O)Nc1cc(-c2cc(C)ccc2C)nn1-c1ccccc1 22138827 LESYSLIENATYBL-UHFFFAOYSA-N 462.579 4.125 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2ccccc2F)cc1 22233065 DCAAOXAUPUOPDP-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CN(C)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cn1 22420820 PDBCKTVXNORQEC-QHCPKHFHSA-N 457.534 4.105 0 40 JIAB O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1ccc(Br)cc1 22716799 NZXTVAMUXMBECE-UHFFFAOYSA-N 480.343 4.377 0 40 JIAB CCCOc1c(Br)cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC 23270215 XAYIBFQZSVPSMS-UHFFFAOYSA-N 472.339 4.463 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)cc2)c1 23384514 LXPKBBNGGQWIEC-MHZLTWQESA-N 474.557 4.299 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 24570635 XZTMUQYVFZPAJN-MRVPVSSYSA-N 460.111 4.493 0 40 JIAB COc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(Br)cc2)cc1 26770611 SWMUXLVAKUHRSZ-NRFANRHFSA-N 494.345 4.454 0 40 JIAB COc1ccc(C(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Br)cc2)cc1 26770613 SWMUXLVAKUHRSZ-OAQYLSRUSA-N 494.345 4.454 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CN(C)[C@@H](C)c2ccc(-n3cncn3)cc2)cs1 27365259 AZVZJMMPBCCRIU-KRWDZBQOSA-N 458.591 4.281 0 40 JIAB COc1cccc(CSc2nnc(Nc3ccc(OC(F)F)cc3)c(=O)n2-n2cccc2)c1 28534979 DHDURTBEFANRMD-UHFFFAOYSA-N 471.489 4.397 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)Cc3nc(-c4cccs4)oc3C)c2)cc1 32753598 UPNZYLVZEMIDLD-UHFFFAOYSA-N 499.570 4.408 0 40 JIAB O=C(c1cn2c3c(cc(Br)cc3c1=O)CC2)N1CCC(Cc2ccccc2)CC1 33089001 WVRHSSCFSCNZSN-UHFFFAOYSA-N 451.364 4.415 0 40 JIAB CN1CCN(S(=O)(=O)c2cccc(C(=O)c3c(-c4ccc(Cl)cc4)cc4ccccn34)c2)CC1 33679034 MRYDQXJXASZHMV-UHFFFAOYSA-N 494.016 4.427 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 33937315 WGLRTVQVOMDASK-JTHBVZDNSA-N 482.629 4.047 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc1Cl 34690450 MAJLIKFPWMOCNW-GIJQJNRQSA-N 492.937 4.049 0 40 JIAB COC(=O)C1=C(C)N=C2SC[C@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccc(OC)cc1 34871707 MXPZMIVDPXMENH-DHLKQENFSA-N 467.591 4.163 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(C)c1)Cc1ccccc1 35086172 OCAHCTKRQUBZOQ-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB O=C1N[C@H](C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CS[C@H]1Cc1ccccc1F 40057547 HBYOXYWGSCRXDJ-RXVVDRJESA-N 456.539 4.039 0 40 JIAB CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccccc4Cl)ccc32)c1-c1ccc(F)cc1 40396822 VANPQDCMBGFRQW-UHFFFAOYSA-N 461.884 4.450 0 40 JIAB Cc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c1 40399439 ZFKRANOFWHOTBQ-OAHLLOKOSA-N 458.305 4.193 0 40 JIAB CCOc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1 41086125 JZEUHBJPHQIDSF-UHFFFAOYSA-N 468.564 4.189 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3ccccc32)cc1Cl 51316149 VFDDQYGZBYJRQD-UHFFFAOYSA-N 493.947 4.079 0 40 JIAB O=C(NC(=S)N1CCN(c2c(F)c(F)c(Cl)c(F)c2F)CC1)c1cc2ccccc2o1 57316706 XSMAUCACXFOHJQ-UHFFFAOYSA-N 471.863 4.480 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2)cc1OC 59444184 NOFBHODMWWOLOQ-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(Br)cc3)n(Cc3ccco3)c(=O)c2[nH]1 67236368 BWUNIZLDMQINIB-UHFFFAOYSA-N 473.352 4.168 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(OCCNC(=O)OC(C)(C)C)c2)cc1Cl 72271983 KRZAGALEZAJYAK-UHFFFAOYSA-N 456.948 4.053 0 40 JIAB COc1cccc([C@@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)c2cccs2)c1 79106281 HMRCOWWRMJAEKI-FQEVSTJZSA-N 455.561 4.120 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)ccc2Br)cc1Cl 85342881 CASIQAOGIJPLEO-UHFFFAOYSA-N 457.733 4.326 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc3ccccc3n(C)c2=O)cc1 85878862 KGTQUFCMPWBPPQ-SFHVURJKSA-N 495.487 4.467 0 40 JIAB biogenic COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)cc1 96114326 AFARCIDEYYVQQA-RCZVLFRGSA-N 473.481 4.350 0 40 JIAB biogenic COc1ccc(NC(=O)N(Cc2cccs2)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 101592522 YOGYVKJQRUUIOI-NRFANRHFSA-N 465.531 4.132 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)[C@@H]1C[C@H]2CC[C@H]1C2 106538062 IITFZHWEZVZAEG-BWOMAWGNSA-N 458.603 4.296 0 40 JIAB O=C(N[C@H](c1ccc(F)cc1)c1cccs1)c1cccc(N2NC(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 106865387 ZVPTZWRKEIAYRO-QNWVGRARSA-N 475.545 4.367 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 112298561 IBQPBDMIJLPFPQ-HKBOAZHASA-N 464.543 4.025 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 222682011 JNISISJIKVPUDO-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3cccc(C)c3)cc2)cc1Cl 222732178 WLRXWLIPTGOUMT-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB C[C@H](C(=O)NC[C@H]1CCCO1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1Cl 222803542 OKUQXGFZAXHZFS-VQIMIIECSA-N 465.377 4.085 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1OC 222933685 AACZGBVPWOQRJM-UHFFFAOYSA-N 472.950 4.361 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1Br 222999568 DXAQBXKGGXVKQC-SFHVURJKSA-N 467.791 4.343 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223670927 JGSOGJYPGGSOOC-SFTDATJTSA-N 485.949 4.229 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Br)cc1 223698066 USENKLQNJQAIMD-LEWJYISDSA-N 485.407 4.170 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc(C)ccc1C)S(C)(=O)=O 223724817 MGHCUFTYDSCJHO-OAQYLSRUSA-N 460.640 4.341 0 40 JIAB Cc1nc(NC(=S)NCc2ccc3c(c2)OCO3)c(Br)cc1Br 224043759 HGNGIGIVAAYSQQ-UHFFFAOYSA-N 459.163 4.130 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccccc1C(=O)NC(C)(C)C)S(C)(=O)=O 224128698 MJWYAMOROWXUSO-UHFFFAOYSA-N 480.030 4.362 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 224733499 WWMUEFVEJITCFJ-MRXNPFEDSA-N 475.383 4.052 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 225061810 HEXJUZPNTVTJNT-HNNXBMFYSA-N 488.418 4.090 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225582101 BBYUEXUOOKSIOS-REWPJTCUSA-N 452.595 4.421 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccccc1F 225605917 OCAJYARRLONULT-JWQCQUIFSA-N 486.576 4.408 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@H]3CCCN(S(=O)(=O)CCCc4ccccc4)C3)s2)cc1 225684265 GGBKWZXLFATBSI-NRFANRHFSA-N 484.647 4.127 0 40 JIAB Cc1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1S(=O)(=O)N1CCCCCC1 225760661 HRDWIXBOPAASIY-UHFFFAOYSA-N 470.635 4.038 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC(C)CC3)n2)o1 225915351 IJVCWZZMPBCMEM-UHFFFAOYSA-N 455.613 4.042 0 40 JIAB C[C@@H]1CCCN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226012705 AHVLOLVCEJCDDF-GOSISDBHSA-N 482.654 4.309 0 40 JIAB OCCCN(Cc1ccc(OCCF)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 257320326 VWGWRIDUXFPECC-QFIPXVFZSA-N 450.554 4.388 0 40 JIAB COc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1 408558901 KNHXWCZABFCERU-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CC[C@@H](C)NC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408590747 KTDUJRIMHXEDSP-CQSZACIVSA-N 459.395 4.420 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Cl)c3)C2)cc1Cl 408617034 CBIAMSWZCGHOLN-CQSZACIVSA-N 457.379 4.432 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 408619618 HUIVMIYQHHKCCC-SECBINFHSA-N 471.284 4.326 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H](C)C=CC[C@H]3C2=O)cc1 408648639 JZGNCEPQJYXWAP-FIBVWIARSA-N 464.949 4.474 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)cc1 408658484 OCVNHKTWIYABKW-KVEMZPMDSA-N 464.304 4.482 0 40 JIAB CCOC(=O)C1=C(C)N2C(=O)CSC2=N[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 408731976 RISSKNYPERHLAX-HSZRJFAPSA-N 466.559 4.488 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 408921694 VDVDPXOYVSPIQC-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccc(OC)cc2)cc1 409060089 SMPLBDLMPDLEPA-XQJDIBTISA-O 499.374 4.027 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc(C)cs1 409348258 OJZUUOPZTIBAML-UHFFFAOYSA-N 485.422 4.031 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=c3\sc4nc5cc(C)c(C)cc5n4c3=O)cc2)cc1 409391557 IPXYIBPVKNOHOA-OYKKKHCWSA-N 469.566 4.400 0 40 JIAB Cc1sc2ncnc(SCCC(=O)Nc3ccc(-n4ncc5c(O)ncnc54)cc3)c2c1C 552146505 LIXQJQBHFOKQPW-UHFFFAOYSA-N 477.575 4.264 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)N[C@H](CO)C(C)C)ccc21 643574304 OTAIJXIQKDHQQW-AREMUKBSSA-N 480.653 4.148 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 666080 AQEAMVZXULFPGQ-SFHVURJKSA-N 465.575 4.256 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1 680546 ALIWGSIUNKVLFR-GJFKPFFXSA-N 485.609 4.081 0 40 JIAB C=CS(=O)(=O)c1ccc(N[C@@H](NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(OC)c1 872930 IFIVJRFNLPYMJZ-SFHVURJKSA-N 477.797 4.459 0 40 JIAB COc1ccc2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)cc(C)cc3C)c(=O)[nH]c2c1 915106 FHRJKBBFPGGXSM-UHFFFAOYSA-N 466.559 4.446 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c12 926399 CFKBERCGPWSQSX-UHFFFAOYSA-N 464.573 4.116 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2087948 AEGKZAHNRXGIKY-AWEZNQCLSA-N 485.635 4.392 0 40 JIAB COCCN1C(=O)c2oc3c(C)cc(C)cc3c(=O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1 2365801 JMHJUXKSXQFMHE-SFHVURJKSA-N 488.334 4.078 0 40 JIAB Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2 2405170 MUUCKAKHMLEXGD-UHFFFAOYSA-N 479.540 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccccc3I)CCCC2)cc1 3195136 JJRACFNWLQTKIP-UHFFFAOYSA-N 469.344 4.325 0 40 JIAB O=c1/c(=C/c2ccc(O)cc2)sc2n1[C@@H](c1cccc(F)c1)C1=C(N=2)c2ccccc2CC1 3770236 JRRCAEXVHRSYBZ-PNZYDNNZSA-N 454.526 4.163 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1)C(=O)NC(N)=O 8719648 HMTQSOZMNUDMPP-JTQLQIEISA-N 469.876 4.282 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nnc(COc3ccccc3Cl)o2)n1 8720473 SZPLXZRDNHSIJA-UHFFFAOYSA-N 455.931 4.414 0 40 JIAB C[C@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@@H]3C1=O 8922380 WKGYIJPAKTYYHC-CZGKWXHWSA-N 468.347 4.036 0 40 JIAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)N[C@H](c2ccccc2)c2cccs2)C1=O 8941793 VIDCJRDUQOLFDC-OFNKIYASSA-N 498.402 4.183 0 40 JIAB C[C@H](Cc1nnc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)C2)s1)c1ccccc1 9095566 MWOOVIIZLIBJMJ-VQIMIIECSA-N 452.555 4.053 0 40 JIAB CC(=O)[C@@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9111104 BBELLZXOZFNQMS-PAHOUZJPSA-N 452.485 4.388 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccc(Cl)cc1C 9127409 YWXFKTWEIVDXDX-UHFFFAOYSA-N 466.987 4.239 0 40 JIAB CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 9134284 SPLHCRWZWXSPKK-NRFANRHFSA-N 467.875 4.378 0 40 JIAB Cc1nc2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4c(c3)OCCO4)ccc2n1-c1ccccc1 9224120 ADNNSYKRPRIRHM-MRXNPFEDSA-N 457.486 4.289 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC 9227512 QGPZGUPLJNYSRU-UHFFFAOYSA-N 482.602 4.193 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2)cc1 9236239 CCIHLQDPGVHALP-RTWAWAEBSA-N 471.542 4.130 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccc(OC)c3)C2=O)cc1 9288033 ATOIQFGGJTUDQU-HSZRJFAPSA-N 477.492 4.209 0 40 JIAB Cc1ccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCC4)cc2)CSC3)cc1C 9391624 ZCBVQLFWLMZKHH-UHFFFAOYSA-N 482.631 4.273 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 9467492 NUOCNJAFXXEDPR-HNNXBMFYSA-N 455.511 4.268 0 40 JIAB CN(C(=O)COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1)C1CCCCC1 9562862 YLUVYNDMZSNOKT-WUKNDPDISA-N 456.564 4.047 0 40 JIAB CCc1noc(C)c1C(=O)OCc1nc2sc(C(=O)Nc3ccc(C)cc3C)c(C)c2c(=O)[nH]1 9670599 XVKVFCQNPLLKCR-UHFFFAOYSA-N 480.546 4.378 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 9689952 CTKVHGNAJBOINT-QHCPKHFHSA-N 483.590 4.046 0 40 JIAB COc1ccc(N2C[C@@H](C(=O)OCc3csc(-c4ccc(C)cc4)n3)CC2=O)c(OC)c1 9778126 YZVDVSOBBOBLLS-KRWDZBQOSA-N 452.532 4.232 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CSc1nnc(-c3c[nH]c4ccccc34)o1)O[C@H](C)C2 9875322 SMYBPQXPJARQKF-CQSZACIVSA-N 464.547 4.349 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 9912829 YEIGFYOGTLPDBA-UTKZUKDTSA-N 471.604 4.136 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3cscn3)n2-c2ccccc2)c1)N1CCCC1 10037306 RQXKLXLGGSETJJ-UHFFFAOYSA-N 483.644 4.468 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)N3CCO[C@@H](C)C3)n2-c2ccccc2)cc1 10073005 KKLLUEADDFMDPX-IBGZPJMESA-N 465.623 4.120 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2cccs2)N2CCCC2)cc1 10217587 SNHQNEXPNRLVLK-QFIPXVFZSA-N 499.658 4.149 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 11614371 NHWCAZUGCMZDKB-NRFANRHFSA-N 462.458 4.173 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)Nc1nnc(-c2ccccc2)o1 12534209 DKRWMLFXKMCVFP-UHFFFAOYSA-N 481.969 4.302 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 12599893 WPDDIMZKOMZURJ-VWLOTQADSA-N 485.515 4.152 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 12676141 KVCIFGSFTRUWMQ-OAQYLSRUSA-N 462.637 4.301 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3Cc4ccccc4[C@H](c4ccccc4)C3)C2)cc1 12742042 MNRCPEADUVQOEP-KCWPFWIISA-N 490.625 4.270 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1 12780080 GLEYTQKFAGTSBH-DEOSSOPVSA-N 456.608 4.076 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3CCC[C@H](C)C3)cs2)cc(OC)c1Br 12795841 XVUDQXCFFILGKB-LBPRGKRZSA-N 454.390 4.407 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)c1 12816503 ZZTFDTYVUWPSKF-UHFFFAOYSA-N 481.578 4.128 0 40 JIAB O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 12914054 DAMXKPFQRCRQAB-UHFFFAOYSA-N 482.455 4.251 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)CC2)c(C)c1 12986693 AFQAIUHCNUQQLD-UHFFFAOYSA-N 481.618 4.041 0 40 JIAB O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(NC(=S)NCc2ccc3c(c2)OCO3)c1 13040201 YGIKFAVYJOKFRX-UHFFFAOYSA-N 475.979 4.356 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCC[C@@H](C)C3)c2)N2CCCCC2)cc1 13073294 SDUWTQOIJWANBQ-RLWLMLJZSA-N 499.677 4.073 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCCC3)nnc12 13085739 JUAIMEHRMZUSDW-ROUUACIJSA-N 482.654 4.015 0 40 JIAB COc1ccc(CCNC(=O)CSc2ccccc2C(=O)N[C@H]2CCCC[C@H]2C)cc1OC 13098934 OCCFWCNBHPANEY-NQIIRXRSSA-N 470.635 4.463 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 13500581 WSULRPCFWQQOCH-XMMPIXPASA-N 482.629 4.000 0 40 JIAB CCCCC(=O)Nc1ccc(OC)c(NC(=O)CSc2nnc(-c3cccs3)n2C)c1 13502058 IBAGYUWTPDBVNV-UHFFFAOYSA-N 459.597 4.412 0 40 JIAB Cc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)CC2)c1C 13944782 BMBZAUUNBPNLMW-NRFANRHFSA-N 479.024 4.178 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)c3cccc(Br)c3)cc2Cl)CC1 14273414 AEFDQCQUKXSSTI-UHFFFAOYSA-N 450.764 4.413 0 40 JIAB COc1cc(Br)c(S(=O)(=O)N[C@H]2CCSc3ccc(F)cc32)cc1OC 15360061 XTWWWOSYBAESJJ-ZDUSSCGKSA-N 462.362 4.121 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)Cc4ccccc4)c3)sc2c1 16097342 OJFDGNOSWOAEDY-UHFFFAOYSA-N 497.598 4.387 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@@H]1c1ccc(C)cc1 16682348 DJKHDNPIDXNIOM-FVIVVMBBSA-N 474.626 4.404 0 40 JIAB O=c1/c(=C\c2ccc(-c3ccccc3Cl)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 16734191 ZVULNPVNRGWSLX-YBCYLVPRSA-N 463.902 4.125 0 40 JIAB COc1cc(CNC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)ccc1OC(C)C 20462623 AIXDSAAUSQXXQK-UHFFFAOYSA-N 484.549 4.114 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)c(Cl)c2)cc1 20528978 HXVUPPDHOGEJBO-UHFFFAOYSA-N 459.974 4.061 0 40 JIAB O=C(Cn1nc2c3ccccc3n(Cc3ccccc3)cc-2c1=O)NCCCc1ccccc1 20936876 LJBPHRBQGIOQSS-UHFFFAOYSA-N 450.542 4.100 0 40 JIAB CSCC[C@H](NC(=O)c1cccc(C)c1)C(=O)O[C@@H](C)C(=O)c1c(C)[nH]c2ccccc12 22125079 WCCFRGPJGKTRNE-UWJYYQICSA-N 452.576 4.451 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c2ccccc2C)cc1 22430171 VZRQHPQBIVQYMO-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 22530440 IBZJFBVRPXNOCU-MRXNPFEDSA-N 466.987 4.156 0 40 JIAB CCN(CC(=O)N[C@@H](C)c1cc(C)c(C)cc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1 22539299 ZXOULTOCHRVLQK-KRWDZBQOSA-N 453.004 4.162 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cc(C)c(C)cc3C)CC2)cc1 22540146 YEBNVJISFNPAJJ-FQEVSTJZSA-N 458.624 4.289 0 40 JIAB CCOC(=O)c1sc2nc(CSc3ccccc3)nc(NCCN3CCN(C)CC3)c2c1C 22787848 BEDJMBCILZOFDK-UHFFFAOYSA-N 485.679 4.128 0 40 JIAB CS(=O)(=O)Nc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1 23012165 KUXXAZRBUTZRTC-CXUHLZMHSA-N 450.520 4.354 0 40 JIAB C[C@H](c1nnc(SCC(=O)N2CCSc3ccccc32)n1-c1ccc(F)cc1)N(C)C 23888466 DSJXPZFKJSSMHD-OAHLLOKOSA-N 457.600 4.260 0 40 JIAB COCCCN1C(=O)c2ccc(C(=O)Nc3c(-c4ccccc4)nc4cc(C)ccn34)cc2C1=O 24594631 XKGIBENGMVGKEK-UHFFFAOYSA-N 468.513 4.195 0 40 JIAB CCc1ccccc1-n1cnnc1SCC(=O)N1CCN([C@H](C)c2nc3ccccc3s2)CC1 26178467 MHPHYIDHYGGPNV-GOSISDBHSA-N 492.674 4.437 0 40 JIAB Cc1c(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cnn1-c1ccc(O)nn1 29554853 MUWHLGXTBMASRE-UHFFFAOYSA-N 482.422 4.200 0 40 JIAB O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1cn(Cc2ccccc2)nc1-c1ccccc1 31824917 MUYOJFRMTVYTQS-UHFFFAOYSA-N 483.591 4.290 0 40 JIAB O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 32736216 AQRDHXRWHOLWHH-UHFFFAOYSA-N 476.627 4.160 0 40 JIAB O=C(c1ccc(N2CCCCCC2)nc1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32809319 XLCACPKNIGHIAM-UHFFFAOYSA-N 481.000 4.123 0 40 JIAB COc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3ccc(C)cc3n2)cc1 33025978 DHIWLUHNXFOPCS-UHFFFAOYSA-N 461.543 4.321 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)cc1OC 33262612 CIIPSAFRKICANA-UHFFFAOYSA-N 495.626 4.130 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3cc(Sc4cccc(F)c4)ncn3)CC2)cc1OC 33312137 FITSIOFWOSPBIH-UHFFFAOYSA-N 482.581 4.317 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3c(Cl)cccc3Cl)C2=O)cc1 33597820 XMAOGTYTSNWZAH-WOJGMQOQSA-N 465.358 4.397 0 40 JIAB CCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccc(NC(C)=O)c2)ccc1O 34262530 GVSIFKKHTIDISQ-CVJWPJSTSA-N 452.551 4.258 0 40 JIAB CCCC[C@@](C)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O 36367361 MKZOHXSEIUIXOP-PWELHPJGSA-N 482.687 4.044 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2ccccc2C(=O)OCC)cc1 38654090 QIIGTOOKJMQDAJ-UHFFFAOYSA-N 480.590 4.310 0 40 JIAB COc1ccc(CCn2ccc3nc4nc(C)nn4c(-c4cccc(Cl)c4)c3c2=O)cc1OC 40398354 AQLVYHLYJWTTIU-UHFFFAOYSA-N 475.936 4.328 0 40 JIAB O=C(c1ccc2c(c1)OCO2)[C@@H]1[C@H](c2ccccc2)[C@H]2CSCN2[C@]12C(=O)Nc1ccccc12 43729696 KLXOMDQDFSGCLW-WFRMBSLRSA-N 470.550 4.234 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 45293936 FEWZJOLHTSYDNQ-UHFFFAOYSA-N 489.519 4.469 0 40 JIAB Cc1c(C(=O)NCc2ccc(N3C[C@H](C)O[C@H](C)C3)nc2)cnn1-c1cccc(C(F)(F)F)c1 46842854 KZQXKGVCWUQAPZ-IYBDPMFKSA-N 473.499 4.138 0 40 JIAB O=C(CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12)Nc1ccc(F)cc1F 64590573 MJUDUSHRCGAPGZ-UHFFFAOYSA-N 489.554 4.225 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2cccc(C(F)(F)F)c2)c1C 67323358 LQYWPSZLPXERLO-UHFFFAOYSA-N 451.836 4.458 0 40 JIAB Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)c1C 69728009 JHUQHEOLIIPJBL-UHFFFAOYSA-N 472.567 4.110 0 40 JIAB COc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 100762471 UVOFNFYZAGDDSB-LMMKCTJWSA-N 479.529 4.243 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102730644 JMFMTIDPAFEIIF-YPAWHYETSA-N 495.329 4.214 0 40 JIAB Cc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nc3N2)cc1 102767926 FVKIUMNANHZUJM-KJJMTIBFSA-N 457.509 4.328 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2c(Cl)cccc2Cl)c(Cl)c1 107668712 YJQHOVYCIXEIPI-UHFFFAOYSA-N 451.759 4.351 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2C)c2ccc(F)cc2)cc1OC 113935914 VSOWECDWJHWVLC-UHFFFAOYSA-N 472.538 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OC)c2cccc(Cl)c2)cc1 113938448 LIXRYHFKUXYBPV-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 216453994 RIZKSRIPQFJUDF-QFIPXVFZSA-N 488.537 4.440 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1 222592863 OODJOWJJOOHGQB-UHFFFAOYSA-N 472.994 4.219 0 40 JIAB Cc1c([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223164195 YCPVDPAMMHQUAU-CLJLJLNGSA-N 475.662 4.102 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl 223230302 WOFRLVFOPIYPNN-UHFFFAOYSA-N 477.782 4.229 0 40 JIAB Cc1ccc(C)c(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 223462637 YIXBEELOCUICGZ-AWEZNQCLSA-N 465.000 4.269 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOCc2ccccc2)c2cccc(Cl)c2)cc1 223564426 DTTYZVBZPSPWNO-UHFFFAOYSA-N 472.994 4.177 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223995931 WDCJMXQHXWPVRO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)c(Cl)c3)s2)cc1 225127876 KBNFWEPKRVLKFW-UHFFFAOYSA-N 487.788 4.316 0 40 JIAB CCCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225744514 DCYFFZJSJOWYRD-UHFFFAOYSA-N 495.626 4.442 0 40 JIAB CNc1nc(-c2ccc(OC)c(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)c2)cs1 226079528 WAZGKEBQXBYASV-UHFFFAOYSA-N 496.614 4.273 0 40 JIAB Cn1ccnc1-c1cnc(C[C@@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)cn1 257220187 DJXVEQSSCMHREQ-FQEVSTJZSA-N 470.552 4.097 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1C[C@H]1CCCO1)Nc1ccccc1F 260851288 NERJXZCJRNRPNH-ZYKLXPEUSA-N 493.608 4.203 0 40 JIAB CCOc1cc([C@H]2SCC(=O)N2c2ccc(Cl)cc2)cc(Br)c1OCC(N)=O 408559926 XDXKYJIJTAWRSR-LJQANCHMSA-N 485.787 4.144 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1cc(C)ccc1OC 408593916 QPUHXUNVOPBITG-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cc1Cl 408605308 GCVWZKZUFXDVCK-OAHLLOKOSA-N 466.987 4.366 0 40 JIAB CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(I)c1OCC(N)=O 408612370 VPKXMSSIIQDKTQ-UHFFFAOYSA-N 495.144 4.473 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)c(C)c2)cc1 408665722 WMYLEOOKLMYYBR-UHFFFAOYSA-N 477.355 4.365 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 408926152 PNRANALRWMTZAJ-UHFFFAOYSA-N 470.522 4.063 0 40 JIAB CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 409156941 VBDFZQRNPISTOE-LJQANCHMSA-N 495.649 4.086 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccc(OC)c3)C2=O)ccc1Cl 409157525 VDWJLKLVTVSULY-VCHYOVAHSA-N 474.922 4.200 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc(OC)c1O 409179566 QIJRJBAYIWXSCP-CAOOACKPSA-N 462.911 4.046 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)cc1Cl 409318457 WQCPJBIJPJWKNC-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB O=C(N[C@H]1CCN(Cc2ccccc2)C1=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 519439895 SJJDFSBIRZUJEE-RICCYLBVSA-N 485.628 4.050 0 40 JIAB O=C(N[C@H](CCCCc1ccccc1)c1ccccc1)C(=O)N1CCO[C@H](CC(F)(F)F)C1 1615055985 XHWDTJAQXCWUHH-FGZHOGPDSA-N 462.512 4.437 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)cc1 687498 ORDAOUVROSGFRL-AWEZNQCLSA-N 473.986 4.089 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccccc2C)sc(C(=O)Nc2ccccc2OC)c1C 871959 ZOQQDJONVVLUSV-UHFFFAOYSA-N 468.531 4.430 0 40 JIAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)NCc1ccccc1 1336007 VHXDUUFVJBIEGV-UHFFFAOYSA-N 485.540 4.220 0 40 JIAB COc1ccc(S(=O)(=O)N(C(=O)c2ccc(C)cc2)c2ccc3oc(=O)sc3c2)cc1 1926421 RENGOCDFAKTKMG-UHFFFAOYSA-N 455.513 4.207 0 40 JIAB COC(=O)c1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@H]2C1=O 2060784 IHFRKPSUZWYUCM-OLJONYEBSA-N 488.337 4.376 0 40 JIAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4)C(=O)N32)cc1 2148145 MKUYVFLNPYUMTG-LADGPHEKSA-N 451.482 4.437 0 40 JIAB biogenic CCCCc1cc(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12 2152283 OHRQEFNQXGUMTM-UWJYYQICSA-N 451.519 4.023 0 40 JIAB biogenic CCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(Br)cc2)C1=O 2152691 QENHFZIYVBWLRO-NZQKXSOJSA-N 466.379 4.415 0 40 JIAB biogenic COc1cccc(N2CCN(C(=O)c3cnn4c3N[C@H](c3ccco3)C[C@H]4C(F)(F)F)CC2)c1 2194674 BZZBSTSWUJILQC-ICSRJNTNSA-N 475.471 4.107 0 40 JIAB COc1ccc(Cn2c(N)c(C(=O)NCCc3ccccc3)c3nc4ccccc4nc32)cc1OC 2403315 ZTPQIEJPZXOSAP-UHFFFAOYSA-N 481.556 4.205 0 40 JIAB CN(C)[C@@H](CNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)c1ccccc1 2657255 INAXWDLWLIDELO-QHCPKHFHSA-N 476.577 4.036 0 40 JIAB COc1ccc(CNc2nc3c(S(=O)(=O)c4cc(C)ccc4C)nnn3c3ccccc23)cc1 2691543 DGEKVHMSBRUFBQ-UHFFFAOYSA-N 473.558 4.348 0 40 JIAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 8670359 MWXUJSOAHVMPJC-VWLOTQADSA-N 466.603 4.140 0 40 JIAB COc1cccc2cc(C(=O)C[C@]3(O)C(=O)N(Cc4ccc(C)cc4)c4ccccc43)c(=O)oc12 8721987 HRYLPUIGSFVWPD-MUUNZHRXSA-N 469.493 4.117 0 40 JIAB O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 8725496 ZDSFZHNZTVSBKM-UHFFFAOYSA-N 472.570 4.209 0 40 JIAB C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Oc1ccc(Br)cc1Cl)C2=O 8824892 CHXRZGCRHFMPMZ-NSPYISDASA-N 457.752 4.145 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 8831682 LPTPRIWJHOZWDT-UHFFFAOYSA-N 468.667 4.165 0 40 JIAB Cc1ccc(N2C(=O)N=C(O)[C@]3(Cc4ccccc4N4CCN(c5ccccc5)C[C@@H]43)C2=O)cc1 9011778 FUTJVEUEUOHYOG-UFHPHHKVSA-N 466.541 4.356 0 40 JIAB O=C(C[C@@H]1OC(=O)c2ccccc21)Nc1ccc2c(c1)nc1n2CCN(CCc2ccccc2)C1 9186975 GYEWNVIBGFMDIQ-VWLOTQADSA-N 466.541 4.335 0 40 JIAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCc1nc2ccccc2[nH]1 9219987 MOGZWCPDCLPFAK-AWEZNQCLSA-N 475.599 4.466 0 40 JIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 9315770 MWJCXSQGDJISDK-UHFFFAOYSA-N 464.539 4.006 0 40 JIAB O=C(c1oc2ccccc2c1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)N1CCOCC1 9378637 KSBDQKSINBTVNV-UHFFFAOYSA-N 488.871 4.378 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)c1ccc(-n2ccnc2)cc1 9467277 PTTWESKZLWHCLO-IBGZPJMESA-N 472.570 4.115 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1ccccc1C(=O)NCc1ccccc1 9489221 MXEBKTASIHIXQI-UHFFFAOYSA-N 451.910 4.489 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)s1 9569489 SQSPLSQBARGRNQ-UHFFFAOYSA-N 462.618 4.253 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1)NCc1ccc(F)cc1 9600084 UMULTUJRAIESPZ-UHFFFAOYSA-N 470.473 4.357 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccccc1OC 9615049 SGAXFQCDTMGASI-CQSZACIVSA-N 473.986 4.182 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 9633058 XLROHUXMSYTJEW-UHFFFAOYSA-N 459.527 4.462 0 40 JIAB Cc1ccc(-n2c(=O)c3ccc(C(=O)NCc4ccco4)cc3n(Cc3ccccc3F)c2=O)cc1 9692701 DRGCYSKGVRKDLD-UHFFFAOYSA-N 483.499 4.171 0 40 JIAB O=C(Nc1ccc(F)c(F)c1F)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 9717086 KYDRBALAOLOLNU-UHFFFAOYSA-N 467.513 4.131 0 40 JIAB CC1CCN(C(=O)CN(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 9720557 DGDHGUZJTVZZNH-UHFFFAOYSA-N 455.407 4.443 0 40 JIAB Cc1cc(C)c(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(C)c1 9739852 JXSKDTMZOOQNTD-UHFFFAOYSA-N 483.615 4.392 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 9914158 PLMIDONKBBQFKQ-UHFFFAOYSA-N 487.628 4.220 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 10142651 QRKPFKRQLZOJHD-OAQYLSRUSA-N 482.581 4.169 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCSCc2ccccc2F)S(C)(=O)=O)c1 10282463 UYBXDSQFCROKCD-UHFFFAOYSA-N 452.617 4.038 0 40 JIAB COc1cc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCCC3)n2Cc2ccccc2)cc(OC)c1 10288699 BHHGPPZILQLZSA-LJQANCHMSA-N 495.649 4.449 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc(OC)c(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300637 FREASSAXOGNRSU-UHFFFAOYSA-N 498.601 4.417 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1 10327558 DIEJRCILIJBOAT-UHFFFAOYSA-N 457.349 4.453 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)cc(C)c1 10536659 JJPXGFXAFCYUAM-RUZDIDTESA-N 485.609 4.411 0 40 JIAB CCOC(=O)c1oc2ccccc2c1COC(=O)[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1 11060630 ATGFIGDMHBJRQS-QGZVFWFLSA-N 453.466 4.344 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)s1 12528570 FMNCTNOIHLGRKB-UHFFFAOYSA-N 499.662 4.205 0 40 JIAB CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C)ccc1C 12544791 FIRUEZNBLWMAQT-UHFFFAOYSA-N 480.586 4.310 0 40 JIAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnnn1-c1ccccc1 12624966 GDGAUPIFRYIHDO-UHFFFAOYSA-N 469.523 4.047 0 40 JIAB Cc1ccc(-n2c(Sc3ccc4nnnn4n3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1C 12787674 KXYSULPAVNDRBK-LBPRGKRZSA-N 475.603 4.173 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc2c(c1)OCCO2 12802819 ROZFVDMRENNVAT-CQSZACIVSA-N 499.416 4.043 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)CSc3nnnn3-c3cccc(Cl)c3)c2C)cc1 12809599 RWZFHRJWMWRMBQ-UHFFFAOYSA-N 453.959 4.157 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cncn1-c1ccc(F)cc1 12822603 GUQCKJHAPFGVNQ-UHFFFAOYSA-N 462.934 4.092 0 40 JIAB C[C@@H]1CCCC[C@@H]1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 13063277 UARQTHNNIVDRFV-KUHUBIRLSA-N 459.395 4.472 0 40 JIAB CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NCC(=O)Nc1ccc2ccccc2c1 13070247 RBFWHPXYJKFIEY-UHFFFAOYSA-N 466.607 4.131 0 40 JIAB O=C(CSc1nnc(Cc2cccs2)n1C1CCCCC1)N1CCN(c2ccccn2)CC1 13127374 LTRFZRWXDJSHME-UHFFFAOYSA-N 482.679 4.272 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)ccc1C 13145351 FGISVUKXLUQPGU-UHFFFAOYSA-N 492.597 4.494 0 40 JIAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1OC 13496246 SCRDLHQQZBDDOF-SANMLTNESA-N 455.562 4.081 0 40 JIAB CC1CCN(C(=O)Cn2c(SCC(=O)N3c4ccccc4C[C@H]3C)nc3ccccc32)CC1 13562372 ZNLYMKMPNFTSOK-LJQANCHMSA-N 462.619 4.365 0 40 JIAB COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)NCCc1ccccc1 13581821 VINVQPWYIRJLTL-UHFFFAOYSA-N 489.391 4.231 0 40 JIAB O=C(NCc1cc(Cl)c2c(c1)OCCCO2)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 14095612 OOXURPXTDLSVEK-KRWDZBQOSA-N 463.361 4.323 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCCO2 14401881 KHBGSPUFBAFREG-UHFFFAOYSA-N 468.531 4.045 0 40 JIAB CC(C)OC(=O)C[C@H](NC(=O)CCCNC(=O)NC1CCCCC1)c1ccccc1Cl 14848864 PLZFPIOMZNNGAK-FQEVSTJZSA-N 451.995 4.251 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1 15018590 JJSQWJIFZXBIML-FCYPAOMHSA-N 498.604 4.350 0 40 JIAB COc1cccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3cccc(C)c3)c2)c1OC 15463776 ULWITLBWDHQWBS-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CCOc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)NC2=O)cc1 16691399 KFZZJMJIYGKOTA-CXUHLZMHSA-N 452.679 4.261 0 40 JIAB C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 17725571 RGSQJIZCNZPSKV-HHHXNRCGSA-N 466.497 4.235 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 18243111 BQAADPJCNVHVQF-UHFFFAOYSA-N 466.877 4.159 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN(C)Cc3ccc(Cl)s3)C2=O)cc1 18898513 DOXFRKHTQFHLOR-UHFFFAOYSA-N 485.993 4.304 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1 19943571 KREVLVHKGGRZGD-UHFFFAOYSA-N 480.211 4.275 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc3nsnc23)ccc1OCc1c(C)noc1C 21247246 ZHWNXLFYRIRGCM-CSKARUKUSA-N 494.529 4.079 0 40 JIAB Cc1ccc(-n2nc(C)cc2NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)cc1 21399120 PEEOIMDBWHAOJI-UHFFFAOYSA-N 461.547 4.353 0 40 JIAB CCOc1ccccc1NC(=O)[C@@H](c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 21847598 YRQDINOBHFCPMS-HHHXNRCGSA-N 473.573 4.312 0 40 JIAB CCOc1cccc(C(=O)NC(=S)Nc2cc(C)c(I)cc2C)c1 22535961 BGXCVIQDVZTSGW-UHFFFAOYSA-N 454.333 4.434 0 40 JIAB COC(=O)C1CCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)CC1 22626340 MYYJSACGDAKHFU-HNNXBMFYSA-N 455.367 4.086 0 40 JIAB Oc1nc(CN2CCN(Cc3ccc(Br)s3)CC2)nc2cc(Cl)ccc12 22790376 PCZXLSYSHJQAND-UHFFFAOYSA-N 453.793 4.131 0 40 JIAB CNC(=O)c1ccc(Nc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 23989439 FTIJQHVANVBQRT-UHFFFAOYSA-N 465.604 4.355 0 40 JIAB CCCCCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)Nc3nnnn32)cc1OC 27563793 XVHBTGLUIXTKJN-HSZRJFAPSA-N 462.554 4.487 0 40 JIAB NC(=O)COc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1 27664564 PBOLCUZNKSXOHB-VWLOTQADSA-N 488.931 4.045 0 40 JIAB CC[C@@H](C)NC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2s1 28208881 FXUIMIMTIXIKEF-CQSZACIVSA-N 462.593 4.272 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(F)cc4)c(=O)n32)cc1 28627751 KAKGFHSOVCEEAK-OWXSRONMSA-N 499.567 4.022 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)N[C@H](C)c2cnn(-c3cccc(C(F)(F)F)c3)c2C)cc1 30785509 RJLYFWGQYQUPEV-OAHLLOKOSA-N 474.483 4.205 0 40 JIAB COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1 32124735 VRWLFDAQMYCKKR-UHFFFAOYSA-N 478.570 4.361 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3ccc(C)cc3)C2=O)o1 33546395 HHNCXXRPBFZPCB-MOSHPQCFSA-N 476.485 4.055 0 40 JIAB CCOC(=O)[C@@H](C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 34891057 HJJWSBLDEFCZGE-AKBIMGJMSA-N 486.484 4.184 0 40 JIAB CN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)[C@H](C(=O)c2cccs2)[C@]1(O)C(F)(F)F 35123652 ZIBLQZQETGNFLE-IOASZLSFSA-N 452.376 4.213 0 40 JIAB Cc1ccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)c(C)c4)nc23)cc1 35424769 QMRITMAFZCACCF-UHFFFAOYSA-N 453.502 4.400 0 40 JIAB CCCCc1nc(C)c(C(=O)N2CCN([C@@H](C(=O)OC)c3ccc(Cl)cc3)CC2)s1 46747671 VOMINOOHDYKGRO-LJQANCHMSA-N 450.004 4.120 0 40 JIAB C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C[C@@H](c2ccccc2)O1 48356254 CFLFOJAWFRFHCS-DVECYGJZSA-N 450.560 4.114 0 40 JIAB CCc1cccc(C)c1NC(=O)Cn1nc2c(-c3nc(-c4cccc(C)c4)no3)cccn2c1=O 57503098 ADLUEBCBHUDVKU-UHFFFAOYSA-N 468.517 4.031 0 40 JIAB COC(=O)c1ccc(C(F)(F)F)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1 62587413 FDIZLQQAEYNYQQ-UHFFFAOYSA-N 473.245 4.013 0 40 JIAB Cc1nc(-c2cccc(Cl)c2)n(CC(=O)Nc2cc(Cl)ccc2Cl)c(=O)c1CCO 67316626 WWYDAGSXIVFJTM-UHFFFAOYSA-N 466.752 4.352 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1 96116108 GVMWCLOYHHNGHQ-OFVILXPXSA-N 487.464 4.071 0 40 JIAB biogenic O=C(NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)C(c1ccccc1)c1ccccc1 96600710 WGIKJYLWESEGSP-XQNSMLJCSA-N 486.549 4.400 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccccc2OC)n1CC 101189585 RMNVDGJHGLORGZ-UHFFFAOYSA-N 456.568 4.324 0 40 JIAB CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2cccc(OC)c2OC)C1=O 102722288 VANPQKMLYDGWDM-SONWIMMPSA-N 474.513 4.154 0 40 JIAB O=C(c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC=C(c2c[nH]c3ncccc23)CC1 105733442 AWFZJBIREZIEAY-UHFFFAOYSA-N 462.509 4.289 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1 107602014 DIXGSPCIOJJPSH-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N[C@H](C)c2ccccc2)cc1 217486696 YYWDYMURTPPUDW-QGZVFWFLSA-N 454.548 4.088 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccccc1 222494010 BDGPENHIACOWIH-DEOSSOPVSA-N 450.579 4.445 0 40 JIAB COCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223066375 ZNJZZLNYOXXYCF-MHZLTWQESA-N 458.602 4.412 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223367980 QEZUBPRZTYCGOR-GOSISDBHSA-N 451.350 4.208 0 40 JIAB Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccccc2)c(C)n1CCCN1CCOCC1 223379278 VLGZOYBWDHNYIN-SXOMAYOGSA-N 489.689 4.395 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@@H](C)c1cc(C)c(C)cc1C 223498737 BENULPRFLGBHGE-FQEVSTJZSA-N 458.624 4.215 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223629723 FFSJHDMDKNSSIY-FQEVSTJZSA-N 457.574 4.442 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCOc2ccccc2Cl)cc1 223747394 KVQMCEQXAFOIOF-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB COc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 224088048 BCRCSXKBGMTMCI-MRXNPFEDSA-N 477.399 4.169 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2cc(OC)ccc2OC)c1C 224836859 BTPGOGPWWUEANO-ZEQRLZLVSA-N 466.607 4.341 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225217891 DZTZCJGEYMJIEZ-QFIPXVFZSA-N 483.996 4.050 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)(C)C)n2)C1 225895545 WGDXXDIOKIHMKQ-BGYRXZFFSA-N 481.714 4.370 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 226013614 FEXWBFWYMKBKFP-CHWSQXEVSA-N 467.517 4.193 0 40 JIAB COc1ccccc1[C@@H]1CN(C(C)=O)CCN1C(=O)c1cccc(OCc2cccc(F)c2)c1 257227312 FORSADJGIWTBQL-VWLOTQADSA-N 462.521 4.459 0 40 JIAB COc1ccccc1OCC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCCC[C@H]3N(C(C)=O)[C@H]2Cc1ccccc1 257303887 SJDWCERLAKVSJT-UUHOWJAFSA-N 476.617 4.466 0 40 JIAB COc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc3c(c2)OCO3)[C@H](C)c2ccccc2)c1 257311932 ULRJTECBUYMMLE-QGZVFWFLSA-N 463.486 4.291 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2Oc2ccccc2)cc1 408562414 ZRYMYZQMIBWMLG-UHFFFAOYSA-N 454.548 4.431 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)cc1 408597748 XVVDCFPEJMHLMH-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)c3)C(=O)[C@H]21 408660133 KWSLMBUNHQNSPC-VYOKXSSZSA-N 498.457 4.203 0 40 JIAB Cc1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)c1 408660568 AURRKTCHWDROQW-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 408665374 RNFOIHHJLMUKLD-ZDUSSCGKSA-N 495.757 4.036 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)c(C)c3)CC2=O)cc1 408671245 TXILPXBYLXDDLX-OFAXGOBFSA-N 490.556 4.032 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(Cl)c4Cl)cc3)C(=O)[C@H]21 408671313 ZCRPPIAEHJMBGM-BUBGVCCWSA-N 499.350 4.491 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc2c(c1)OCO2 408704088 JLWKCEJIGALHJV-UHFFFAOYSA-N 478.876 4.272 0 40 JIAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1CCc1ccccc1 409008058 VLJAODHTCQUQEZ-WJDWOHSUSA-N 451.285 4.276 0 40 JIAB Cc1ccc(Sc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)o2)cc1 409208074 AQLLMLNHRUVGEH-XDHOZWIPSA-N 451.479 4.410 0 40 JIAB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(I)cc3)C2=O)c1 409346100 LAULKWYHNCDGDW-YBEGLDIGSA-N 478.311 4.275 0 40 JIAB CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 409352052 VXIDMJVVXYHCPS-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB Cn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1 409366242 ZWNQKCBPVYBGRF-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3C)CC2)ccc1OCCn1ccnc1 585270053 BIEFVCQTYDQOFV-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)cc1OCC 642743302 SGJYPPJEGSDYAH-GOSISDBHSA-N 476.577 4.500 0 40 JIAB Cc1cccnc1CN1CCCCOCCNC(=O)c2ccccc2OC[C@@H]1Cc1ccccc1 2037989162 YARWNMYEVGKJJG-VWLOTQADSA-N 473.617 4.423 0 40 JIAB CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc2c(cc1Cl)OCO2 684319 DYITVNUDLOBHMJ-FQEVSTJZSA-N 456.911 4.477 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)c1 882504 XEDPJQOVRUYZAB-FQEVSTJZSA-N 498.605 4.358 0 40 JIAB COc1cc(-c2nnc(SCC(=O)NCc3ccccc3)n2-c2ccccc2)cc(OC)c1OC 886521 DUTJIIDAZJXBTM-UHFFFAOYSA-N 490.585 4.369 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC 895576 KYBWDXNRCGCZGT-LJQANCHMSA-N 471.554 4.062 0 40 JIAB CCc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O 952535 WSWQXOOQIBJPJN-UHFFFAOYSA-N 456.498 4.462 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(Br)cc1O 1008658 IHFMLNCRBRQHJZ-IUXPMGMMSA-N 491.363 4.455 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(CO)(c5ccccc54)[C@@H]3C2=O)c(Br)c1 1060777 XVIJLUFNOAVIOR-ZQFKLAOWSA-N 474.354 4.301 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc4ccc(OCC)cc4s3)C2=O)cc1 1212264 TXHXNDUPPMIKFP-GOSISDBHSA-N 456.545 4.296 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1376233 NYCHSNGTUKBVPX-AREMUKBSSA-N 483.503 4.254 0 40 JIAB CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3)CC(=O)N21 2109558 HTWUHXVSTOYEBR-CUBQBAPOSA-N 465.553 4.452 0 40 JIAB biogenic Cc1sc2nc(-c3cccnc3)nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2c1C 2633791 GSZASDKEZZRAJO-UHFFFAOYSA-N 459.575 4.421 0 40 JIAB Cc1ncc(CO)c2cc(C(=O)Nc3ccccc3Cl)/c(=N/c3ccc4c(c3)OCO4)oc12 2955534 MEUKIOWBBQRXKU-PNHLSOANSA-N 463.877 4.495 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)nc2ccccc21 3300456 DFELDJXJONJYET-UHFFFAOYSA-N 459.905 4.104 0 40 JIAB COc1cc(CC(=O)OCC(=O)Nc2cccc(Oc3ccccc3)c2)cc(OC)c1OC 3320527 IBDHYBUNIJAFOY-UHFFFAOYSA-N 451.475 4.229 0 40 JIAB Cc1ccc(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1C 3456702 JBXMPUUWJMXAKG-UHFFFAOYSA-N 454.617 4.082 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN(C)C)C(=S)Nc3ccc(OC)cc3OC)cc2c1 6135009 MUHMSRHRHCMSTJ-UHFFFAOYSA-N 482.650 4.258 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(F)cc1 8654405 NQYFFUKRJBUNHA-UHFFFAOYSA-N 480.564 4.205 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@@H](C)Sc3nnc(-c4cccs4)n3C[C@H]3CCCO3)ccc21 8708620 IZDZRIKNEMEPEJ-DNVCBOLYSA-N 482.631 4.458 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)cc1C 8709206 FPBCDXHGRZAXMX-UHFFFAOYSA-N 497.661 4.359 0 40 JIAB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O 8751790 SACYIFBWQYRZGB-UHFFFAOYSA-N 488.382 4.312 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@H]2CCCO2)cc1OCC 9223327 YZUHBATUQKCJMP-CRICUBBOSA-N 463.534 4.304 0 40 JIAB Cc1nn(C)c2c1[C@@H](c1cccc(C(F)(F)F)c1)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N2 9252679 OLVSXQFMXFDUCO-MSOLQXFVSA-N 462.859 4.283 0 40 JIAB COc1ccc(C(=O)N(C)Cc2ccccc2N2CCCC2)cc1S(=O)(=O)N1CCCC[C@H]1C 9322026 MIXASZROVAGETL-HXUWFJFHSA-N 485.650 4.131 0 40 JIAB C[C@@H]1CCCCN1CCCNC(=O)c1cc(S(=O)(=O)NCc2ccco2)c(Cl)cc1Cl 9377524 BLJGVAGTZBAXBP-OAHLLOKOSA-N 488.437 4.059 0 40 JIAB CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(Cl)cc3)[C@H](c3ccccc3)C2)c1 9380961 GYRKVGHRQGHHLJ-QFIPXVFZSA-N 490.006 4.252 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)c2)cc1 9467432 GGHYVMIEQBDDGQ-IBGZPJMESA-N 490.585 4.197 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccccc3)n2[C@H](C)COC)c1 9494108 UGAJUOAOLWTEIY-GOSISDBHSA-N 474.652 4.475 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(OCc3ccccc3)cc2)CC1 10216372 HQRVUGDOFDOQEB-UHFFFAOYSA-N 488.540 4.250 0 40 JIAB CC(=O)NCCc1ccc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)s1 10217085 IHIUTUQNSDYNGM-UHFFFAOYSA-N 473.554 4.319 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c1 10503869 SQZFNOHFOVYHCP-LJQANCHMSA-N 490.585 4.392 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(N3CCCC3=O)c(Cl)c2)cc1 11417421 HZKOJIWGAUFNMZ-HXUWFJFHSA-N 478.014 4.107 0 40 JIAB CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCCOC)cc1OCC 11914924 MOHOZSKLQCCNOD-RUZDIDTESA-N 465.550 4.470 0 40 JIAB O=c1nc2s/c(=C\c3ccc(-c4ccccc4F)o3)c(=O)n2c2sc3c(c12)CCCC3 12375690 WVHSGWRTZJGADK-WQRHYEAKSA-N 450.516 4.157 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)COc1ccc(Br)cc1F)c1ccc(Cl)cc1 12506974 YTUDFRBSYMGPOZ-SFHVURJKSA-N 452.711 4.260 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1cccc(Cl)c1 12604888 UKNOSCVBYCCFSO-AWEZNQCLSA-N 458.923 4.361 0 40 JIAB O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1Sc1ccc(Cl)cc1 12687059 KOIJAJNZSPYWRN-UHFFFAOYSA-N 455.967 4.481 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3cccc(F)c3)[C@H](CC(C)C)C(=O)NC3CCCC3)n2)cc1 12701877 JIWRKLLYNLYOKI-XMMPIXPASA-N 492.599 4.294 0 40 JIAB COc1ccc2nc(NC(=O)c3cc(S(=O)(=O)NC4CC4)c(Cl)cc3Cl)sc2c1 12759771 QADYVJDCUZEULX-UHFFFAOYSA-N 472.375 4.305 0 40 JIAB CN(CC(=O)Nc1ccccc1OCC(F)(F)F)S(=O)(=O)c1ccc2ccccc2c1 12759895 XLQDZQNLAZGIBO-UHFFFAOYSA-N 452.454 4.040 0 40 JIAB CCCCN(C(=O)c1cc(-c2ccco2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O 12924721 CHFFVZSGTUOHOT-UHFFFAOYSA-N 475.549 4.030 0 40 JIAB CCOc1ccc([C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)C(C)C)cc1OCC 13000196 BZYZYROTEPHSBH-WMZHIEFXSA-N 494.679 4.460 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N[C@@H](C)c1cccc(Cl)c1 13030285 LDUDRZGPSVLYLF-AWEZNQCLSA-N 452.780 4.159 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CN2CCC[C@@H](c3nc4ccccc4s3)C2)c1 13031726 ABPOJIBVFXEUKS-OAHLLOKOSA-N 493.054 4.018 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1)c1cccs1 13506121 LNEVJXGRFSKDSO-OAQYLSRUSA-N 487.672 4.430 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccs1 13506451 LUNWHRHMWRNYNC-NRFANRHFSA-N 461.653 4.358 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13681533 AXZFGLMQUWBXJO-UHFFFAOYSA-N 471.604 4.211 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)/C=C/c1cc(C)n(C2CCCCC2)c1C 14083631 CZOAWADQIXZXCS-LCJITAHGSA-N 486.682 4.455 0 40 JIAB COc1ccc(-c2csc3ncn(C[C@H](O)COc4cccc(Br)c4)c(=O)c23)cc1 14303780 GOFYERPTWMVCGS-INIZCTEOSA-N 487.375 4.336 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCc3ccccc3C)Cc3nnnn3Cc3ccco3)cc2c1 19237128 KFMZKAMHDZHOPO-UHFFFAOYSA-N 482.588 4.326 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1 19931058 DDZXALKPXLZVOI-HXUWFJFHSA-N 495.345 4.256 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N[C@H](C)c2ccc(SC)cc2)cc1Cl 20015834 NFAILGMRUCPDNX-OAHLLOKOSA-N 471.044 4.349 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 20491880 FFGFREVIYLHQRD-QGZVFWFLSA-N 483.403 4.201 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21 20574122 DXLREENXPPGVFM-VWLOTQADSA-N 493.972 4.267 0 40 JIAB C[C@H](NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1)c1ccccc1 22232503 RDAQUSOFLWHGDB-SFHVURJKSA-N 456.539 4.048 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1C 22268162 QEWJLYWCDFYLGT-QHCPKHFHSA-N 487.021 4.253 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)N2CCN(Cc3ccccc3)CC2)sc2c1CC[C@@H](C)C2 22920709 MIKSVMKRCAABTA-RTBURBONSA-N 469.651 4.194 0 40 JIAB COc1cc(C(=O)N(CCCN2CCOCC2)c2nc3cc(C)c(C)cc3s2)cc(OC)c1OC 22997955 DHCNAVOSCSSWII-UHFFFAOYSA-N 499.633 4.308 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)Sc1nc(C(F)(F)F)nc2ccccc12 23292248 ZUKDWPMVPNUMQC-CYBMUJFWSA-N 498.552 4.327 0 40 JIAB Cc1ccccc1-n1c(=O)c2ccccc2n2c(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)nnc12 23633352 ZBTTZBAGAJFGJH-MRXNPFEDSA-N 480.553 4.432 0 40 JIAB O=C(NCCSCc1ccco1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 26108717 AFUKHBKBDHWVQV-UHFFFAOYSA-N 491.462 4.178 0 40 JIAB CC(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCOCC2)cc1 28291578 NIPWXCKZWMFQQU-NRFANRHFSA-N 454.954 4.373 0 40 JIAB Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3ccccc23)ccc1-n1cnnn1 29104355 USXSVPNVSBFMDG-UHFFFAOYSA-N 464.485 4.209 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 30872994 WMXXBVPFMOLAHL-AWEZNQCLSA-N 489.421 4.434 0 40 JIAB COc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3cc(NC(=O)c4ccccc4)ccc23)CC1 32093598 QHPISVKLGWEDSR-SANMLTNESA-N 484.556 4.377 0 40 JIAB Cc1nc2c(C(=O)NCCC3=CCCCC3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32615976 LJRLQJIEMIEUAN-SFHVURJKSA-N 484.647 4.448 0 40 JIAB O=S(=O)(NC[C@@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc(Br)s1 33326505 SVZKLPXLDQSHDO-ZDUSSCGKSA-N 492.463 4.066 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)S(=O)(=O)c2cccs2)cc1 33326536 MTPQZCMWUJVUGX-HXUWFJFHSA-N 465.618 4.029 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 33785691 OVMJXVKKJLYODX-XUJYPJAKSA-N 494.547 4.411 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OC(C)C 35073858 LAWGSXCAVAWHLU-BOPFTXTBSA-N 452.960 4.185 0 40 JIAB COc1ccc(OCC(=O)N[C@H](NC(=S)Nc2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1 35168676 XQAGEFTUGFAJLK-GOSISDBHSA-N 490.840 4.490 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3)cc2c1 35313467 QFFIASVJIZALKW-SANMLTNESA-N 470.525 4.342 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nc1O 44803202 XPKNXRNPRMTHRS-LBPRGKRZSA-N 457.943 4.284 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(S[C@H](C)c2nc(-c3ccc(C)c(F)c3)no2)nc1 45795626 NOQMAJFVQQEJQI-CQSZACIVSA-N 450.561 4.463 0 40 JIAB CSCC[C@H](NC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1)c1nc2ccccc2[nH]1 49590270 BERDAEFJLZIKKV-QFIPXVFZSA-N 450.608 4.054 0 40 JIAB COc1cccc([C@H](C)N(c2cnn(C)c2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1 62569381 UHPNOTQNVGDEEC-AWEZNQCLSA-N 480.384 4.156 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4c(C)cccc4Cl)nc23)c(C)c1 67255700 KCFCTLWYPZCBOJ-UHFFFAOYSA-N 453.955 4.260 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CNC(=O)CSc1nncn1-c1ccc(C)c(C)c1 69462126 LJRYLNFHJWILEY-UHFFFAOYSA-N 464.547 4.216 0 40 JIAB Nn1c(SCc2ccc(Br)cc2F)nc2ccc(Br)cc2c1=O 71768777 JPYQWSHTWQERFB-UHFFFAOYSA-N 459.138 4.067 0 40 JIAB C[C@H](CCC(=O)NCc1ccccn1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 79196554 XKTNGPORTGIVCX-ANGOZFNYSA-N 498.708 4.076 0 40 JIAB biogenic Cc1c(C)c2cc(Cl)c(OCC(=O)NC3CCN(Cc4ccccc4)CC3)cc2oc1=O 79487858 NKYNLIPQNMIMJD-UHFFFAOYSA-N 454.954 4.223 0 40 JIAB O[C@@H](COc1cccc2ncccc12)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1 84462413 YLQSXCMKFKBZLE-RUZDIDTESA-N 479.624 4.480 0 40 JIAB CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)Nc4cccnc4)cc32)n1 96156512 QTLVAAYRASIBDT-QFIPXVFZSA-N 452.518 4.299 0 40 JIAB CCS(=O)(=O)[C@](Cl)(I)[C@@H](O)c1ccc(-c2ccccc2)cc1 96520095 PYWFGMSYUBXSBN-JKSUJKDBSA-N 450.725 4.149 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@@H]2c1ccc(Br)cc1 100810967 FUKKCRWUMDKAFP-BDTNDASRSA-N 462.347 4.138 0 40 JIAB COc1ccc(CCN/C=C2/C(=O)N(c3ccc(OC)cc3OC)C(=O)c3ccccc32)cc1 101284306 UVFHCMLNASJDBV-HAVVHWLPSA-N 458.514 4.073 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](c4ccc(SC)cc4)N(c4ccccc4)O[C@H]3C2=O)cc1 102949494 NMRMDEFPEGIYCU-YTFSRNRJSA-N 474.538 4.246 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3)CC2=O)cc1 138586229 ICTNWZQSLOJOKX-ZDUSSCGKSA-N 495.757 4.036 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CCCOc1ccc(OC)cc1 223454656 ATTWJLKEPHPAES-FQEVSTJZSA-N 456.583 4.196 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 223497354 IEJYEHOXZVYIQP-LJQANCHMSA-N 462.612 4.232 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223820973 IMRRPOVECAIUON-SFHVURJKSA-N 496.007 4.192 0 40 JIAB CC(C)(C)c1ccc(CCC(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 224381409 YNNUMZGHBOSWHX-UHFFFAOYSA-N 472.651 4.287 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCO2 224845485 KDLHYIIKOHSODC-GOSISDBHSA-N 454.542 4.353 0 40 JIAB CC[C@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 225158491 QIUOCOMCVYYWKX-QGZVFWFLSA-N 482.027 4.481 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)NCc3ccc(OCc4ccc(F)cc4)cc3)ccc21 225695762 ABRJTJQDYIZULJ-UHFFFAOYSA-N 472.563 4.280 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 225716925 JAROQVXFHPLFTL-FQEVSTJZSA-N 494.373 4.002 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229689792 AGWUBVMQQFZIIK-KIHHCIJBSA-N 485.927 4.110 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(OC)c(OC)cc2nc1O)C[C@H]1CCCO1 253500509 SLARAIJMBJTURQ-CTNGQTDRSA-N 498.628 4.222 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3C(=O)c3ccccc3OCC(=O)O)O[C@H]21 257325400 WSTZXTOKDPWVQN-VCWGXOKSSA-N 495.572 4.471 0 40 JIAB Cc1noc(C)c1CC(=O)N1CCC[C@@H](c2nc(N(C)C)ncc2-c2ccc(Cl)cc2)C1 257325871 WUULEJCVTZDWQW-GOSISDBHSA-N 453.974 4.417 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(OC)c(C)c1 260743626 NQAGFWMERCETHF-WOJBJXKFSA-N 450.988 4.078 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3ccccc3OCC)n2)sc(C)c1C 408526363 AAZIORPJHZHOKH-UHFFFAOYSA-N 460.581 4.456 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(c2ccc(F)cc2)CC1 408545416 LIAMVBFDMOFEQR-VWLOTQADSA-N 465.550 4.155 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(I)cc2)cc1S(=O)(=O)N1CCCCCC1 408556182 IDSGEDSALPPBLO-UHFFFAOYSA-N 498.386 4.417 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)cc2)cc1Cl 408558510 JLFXOWNNEYSRML-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1NC(=O)c1ccccc1 408597681 VUJFTXBBCVICFS-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(C)c(C)c3)CC2=O)cc1 408639745 YLZWAQWICVPUEZ-NRFANRHFSA-N 451.519 4.039 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2CC)cc1 408645900 MMOMJKQPVWVYEK-UHFFFAOYSA-N 454.523 4.107 0 40 JIAB COc1cc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c(OC)cc1Cl 408704488 OGWBBMDJDULEMU-UHFFFAOYSA-N 460.939 4.438 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2Cl)n1C 409360038 OHGFVIPHHBZMLE-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1 409364239 WJFYZJLVRNUMBW-AWEZNQCLSA-N 477.512 4.364 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)CC1 515513695 BQGVUJIYIDVFQS-UHFFFAOYSA-N 498.857 4.107 0 40 JIAB COCCn1cnc2cc(C(=O)N3CCC[C@@H]3c3cccc(C(=O)Nc4ccc(C)cn4)n3)ccc21 585183546 NWJHKXCSOSSBSQ-XMMPIXPASA-N 484.560 4.011 0 40 JIAB Cc1ccc(CN(CC(=O)O)C(=O)c2cnc(N3CCC(Cc4ccccc4)CC3)nc2C)cc1 585267414 MFPCHFSVNJCJCA-UHFFFAOYSA-N 472.589 4.280 0 40 JIAB O=C1NC[C@]2(CCCCCOc3ccc(Cl)cc31)CCCN(C(=O)CN1CCCCCC1=O)C2 643559438 WPGRHFXVMXMIRF-SANMLTNESA-N 490.044 4.034 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@](O)(COc2cc(C)c(Cl)c(C)c2)CC1 2037912197 GPHMLNNMCQSVCP-JOCHJYFZSA-N 455.979 4.389 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(OC)cc3)cc2c1 924129 HRIUFZNVELFWQB-UHFFFAOYSA-N 494.661 4.020 0 40 JIAB COc1ccc(NC(=O)[C@H](C)n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1 937728 KQVYVUMKUHOHFL-AWEZNQCLSA-N 465.531 4.351 0 40 JIAB COc1ccc(-c2nnc(CSc3nc4ccccc4c(=O)n3CC(C)C)o2)cc1OC 1329081 FLJMPWRZFAUOBE-UHFFFAOYSA-N 452.536 4.412 0 40 JIAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1 1361376 ROCWSALURTUJDN-UHFFFAOYSA-N 470.558 4.176 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2[C@H]1c1ccc(OC)cc1 1442385 MZIPQEPELSHXIE-QFIPXVFZSA-N 477.542 4.041 0 40 JIAB COc1cc([C@H](c2c(NC(C)=O)sc3c2CCCC3)N2CCOCC2)cc(OC)c1OC 1454577 AQIYZYDUZNXYCC-JOCHJYFZSA-N 460.596 4.033 0 40 JIAB C[C@@H]1CCc2c(sc3c2c(=O)n(C)c2nnc(SCC(=O)c4ccc(Cl)cc4)n32)C1 2298618 OXQOAGXFKAIORO-LLVKDONJSA-N 458.996 4.396 0 40 JIAB COC(=O)c1c(C)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(Br)cc3)cc12 2502143 BJHCYRXOSKXSGD-UHFFFAOYSA-N 466.309 4.032 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@@H](C)C(=O)NCCC3=CCCCC3)o2)c1 2622807 WCWGYAQXDCTPMH-KRWDZBQOSA-N 492.667 4.254 0 40 JIAB CCc1cccc(CC)c1-n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1cccnc1 2655504 CZEZCIICBBMGBG-UHFFFAOYSA-N 486.601 4.284 0 40 JIAB Fc1ccc(Br)cc1[C@@H]1C[C@@H](c2ccc(Br)cc2)Nc2nnnn21 2914764 JMDLWECQICIRLD-GJZGRUSLSA-N 453.113 4.484 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)COc1cc(Cl)c(Cl)cc1Cl 3334207 ZTYDLGHAXMOLDB-UHFFFAOYSA-N 472.756 4.471 0 40 JIAB C[C@@H]1CCc2c(sc3nc(CSc4nnc(C[C@@H](C)c5ccccc5)n4N)[nH]c(=O)c23)C1 3363897 DLELUDWBHNHCJV-ZIAGYGMSSA-N 466.636 4.053 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)NCc1ccco1 4166858 YHPTWODUKVXOFN-GAJHUEQPSA-N 463.534 4.001 0 40 JIAB O=C(Nc1ccc(Cl)cc1)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)Cc2cccs2)C1 4258985 QFPSDAYHDJKRIL-JKSUJKDBSA-N 482.993 4.396 0 40 JIAB biogenic,in-vitro CC[C@@H](C)NC(=O)c1cnn2c1N[C@H](c1cc(OC)c(OC)c(OC)c1)C[C@@H]2C(F)(F)F 6631949 GINCKGZIJXUHEG-HYSWKAIVSA-N 456.465 4.098 0 40 JIAB Cc1ccc(C)c(Oc2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C)c1 8934447 IISYAIKZXFTXOC-UHFFFAOYSA-N 459.333 4.198 0 40 JIAB Cc1cc(NC(=O)[C@H]2Sc3nnc(C)n3N[C@H]2c2ccc(F)cc2)ccc1Br 9237659 UUJLNIHMSNXDLY-IRXDYDNUSA-N 462.348 4.194 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc(Cc2ccccc2)o1 9304892 UKRZVEZFRHEJMD-UHFFFAOYSA-N 465.316 4.304 0 40 JIAB CC[C@H](Sc1nnc(CC(=O)Nc2ccc(Cl)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328862 OAPAFPWQFCJKBU-IBGZPJMESA-N 485.997 4.362 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC 9382120 XJUUSNKAQPBQAB-LJQANCHMSA-N 485.587 4.128 0 40 JIAB COCCCn1c(C)cc(C(=O)Cn2c(=O)c(=O)n(Cc3ccccc3)c3ccc(Cl)cc32)c1C 9451171 MRAGBUFRYKEBCV-UHFFFAOYSA-N 493.991 4.203 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c(C)c1 9569301 NNAXPDXPSRRGPY-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB Cc1ccccc1N(CC(=O)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2)S(C)(=O)=O 9594827 NFVAWOLBNBJKHT-XYOKQWHBSA-N 492.597 4.279 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O 9729964 UGEZFJZNBMEADD-HHHXNRCGSA-N 467.529 4.048 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 9761783 QJDLPKJDKXXCKR-UHFFFAOYSA-N 495.841 4.099 0 40 JIAB CC[C@@H](Sc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)C(=O)Nc1cccc(C)c1 9838531 MQDPBNKBJDILGV-HXUWFJFHSA-N 451.552 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1C 9972038 MDUACKLHPQYTHJ-UHFFFAOYSA-N 456.486 4.062 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 9991044 FYHWENJINVBDBG-UHFFFAOYSA-N 479.964 4.400 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1C 10443178 WXSHPABOULTFJK-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB CC(C)c1ccc(NC(=O)Cn2nc(-c3ccccc3)c3sc(N4CCOCC4)nc3c2=O)cc1 11666245 ZHRYKDQCHLEYAV-UHFFFAOYSA-N 489.601 4.119 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(C)cc3)no2)c1=O 12414977 UZAVNRXURGXSPF-UHFFFAOYSA-N 458.518 4.446 0 40 JIAB COc1cc(OC)cc([C@@H](NC(=O)/C=C/c2cc(C)n(Cc3ccco3)c2C)c2nccn2C)c1 12549847 LSUNUGHTJCUNPL-ZPLOFBHDSA-N 474.561 4.416 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc(Cl)c1OCC(N)=O 12644170 OYQOQIYFCPXFQS-UHFFFAOYSA-N 468.941 4.004 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)c2ccccc12)C(=O)N1CCN(C(=O)c2ccco2)CC1 12810973 NMNAHNZDXOQIEY-QGZVFWFLSA-N 490.560 4.494 0 40 JIAB COc1ccc(CN(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13028531 ICHVBVIEJSRKQL-MUUNZHRXSA-N 497.599 4.269 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13032026 AYIHCLAIHIKTLF-HSZRJFAPSA-N 463.538 4.001 0 40 JIAB Cc1ccccc1N1CCN(C(=O)C2CCN(C(=O)CSc3nc4ccccc4s3)CC2)CC1 13074007 MZQRVEVRFNEXON-UHFFFAOYSA-N 494.686 4.284 0 40 JIAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@@H]2C 14671812 XKVKDLCNDQXMEE-ODCWNRFASA-N 450.560 4.331 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 15781324 WJORZKWAZLZOBH-UHFFFAOYSA-N 456.589 4.191 0 40 JIAB COc1ccccc1NC(=O)Cn1c([C@H]2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21 15922071 RYKAHCAZSPZQHY-NRFANRHFSA-N 468.557 4.242 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccccc3OC)co2)s1 16047869 WTVDVTBHBMQWQY-UHFFFAOYSA-N 489.575 4.386 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 16248441 YBVRCRZNLDTGDG-UHFFFAOYSA-N 477.586 4.141 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 16399320 DJGSDOXWLMGQKE-UHFFFAOYSA-N 456.486 4.334 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 17042335 DGEMHMMZQDITMD-KRWDZBQOSA-N 466.588 4.389 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 18891652 FDQXVASAPIQAKC-GOSISDBHSA-N 466.559 4.082 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(Cl)cc3)cc2)cc1 20020336 GIAQXIMQHCTAHH-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)N[C@@H]1CCCc2ccccc21 20023961 MARCBXPJZBEWGR-AREMUKBSSA-N 462.615 4.334 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 20039523 PEDDTVBESIKPOG-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1OC 20461964 QJFSLBKEBSRUHH-HSZRJFAPSA-N 480.586 4.336 0 40 JIAB COc1cccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)c1O 20861392 HJFMETBFYSJTNA-SFHVURJKSA-N 454.866 4.182 0 40 JIAB COc1cc(CNCCSc2nnnn2-c2ccccc2)ccc1OCc1cccc(C)c1 22108027 HHSZLPFDGMMCMP-UHFFFAOYSA-N 461.591 4.440 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)c1ccc(F)cc1 22540001 LWWLXPUHDWXNHH-HIFRSBDPSA-N 459.370 4.411 0 40 JIAB CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)COc2cc(C)ccc2C(C)C)cc1 22708571 OQEBOBBVUFTCGV-UHFFFAOYSA-N 472.636 4.233 0 40 JIAB O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1OC(F)(F)F)c1ccc(F)cc1 24990064 AEPVDRIEPUXREH-UHFFFAOYSA-N 490.456 4.326 0 40 JIAB O=C(NCc1ccccc1CN1CCOCC1)C1(c2ccc(Br)cc2)CCCC1 26079454 NKYIHODCNLHKJR-UHFFFAOYSA-N 457.412 4.410 0 40 JIAB COc1ccc(-c2nc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)cs2)cc1OC 27545446 XFDBEGLSSNONSQ-UHFFFAOYSA-N 453.612 4.371 0 40 JIAB O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl 30859953 YCBAPQZGDZQYKR-UHFFFAOYSA-N 466.950 4.257 0 40 JIAB O=C(c1cccc(Br)c1)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32371016 WGQLPAJLLWUCAR-UHFFFAOYSA-N 461.747 4.111 0 40 JIAB COc1ccc2cc([C@H](C)C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)ccc2c1 32859831 BSDZVHZPOYIZKK-MSOLQXFVSA-N 459.546 4.174 0 40 JIAB COc1ccccc1NC(=O)CSc1nccn1-c1cccc(C(=O)NCc2ccc(C)o2)c1 33265005 JREIKHPKKLOVLM-UHFFFAOYSA-N 476.558 4.443 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2C)cc1 34890810 SGOSSRUXSIQWPF-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)c1 35353024 DCXDRNJTFUSSPZ-UHFFFAOYSA-N 468.579 4.425 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccc3)n2)cc1 41105079 NGGBZKLURNRWQF-NRFANRHFSA-N 474.586 4.005 0 40 JIAB CCc1ccccc1NC(=O)CSc1cc(N2CCN(c3ccccc3OC)CC2)ncn1 49006761 DLNLHWUVCJKZIP-UHFFFAOYSA-N 463.607 4.105 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57054064 BBZVUBGIYIYITL-INIZCTEOSA-N 488.510 4.431 0 40 JIAB CC(=O)Nc1ccc(OC[C@H](O)CN2CCC(C(=O)c3ccc(CC(C)C)cc3)CC2)cc1 58934383 HSNLWBZRQRGNFZ-RUZDIDTESA-N 452.595 4.178 0 40 JIAB COC(=O)c1cccc(Cn2cc(/C=c3\sc4nc5ccccc5n4c3=O)c3ccccc32)c1 59180636 LDUFJUJDDFLGIO-OYKKKHCWSA-N 465.534 4.247 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(Cl)cc3F)n(Cc3ccco3)c(=O)c21 64817480 MGENWONBWAJYEU-UHFFFAOYSA-N 475.933 4.086 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)cc(C)c2)cc1OC 67216827 FPXUWXZSFXYSDC-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB CCn1c(CCCc2ccc(OC)c(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191572 VKTANDLNFQTPNQ-UHFFFAOYSA-N 468.579 4.219 0 40 JIAB O=C1C[C@H](N2CCN(C/C=C/c3ccccc3)CC2)C(=O)N1CC(c1ccccc1)c1ccccc1 95483181 OUVWDLZHNVNUNW-MYLCPLCOSA-N 479.624 4.277 0 40 JIAB OC1(c2ccc3c(c2)OCO3)C[C@H]2CC[C@H](C1)N2Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 100487351 FVNJRXCKQBMIPY-QZTJIDSGSA-N 473.451 4.499 0 40 JIAB O=C1[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cccs3)[C@@H]2C(=O)N1c1ccc(N2CCOCC2)cc1 100885138 KWYHBBKNDPGSTP-VABKMULXSA-N 495.988 4.289 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 100971894 XYZBWZHTRKBXFK-IPOQXWOTSA-N 478.570 4.253 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1C 101164805 BZZBPOCWGQMGRN-OAQYLSRUSA-N 451.596 4.235 0 40 JIAB CCCOc1ccc(CN(CCC)C(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1OCC 102844161 VDUZLLZCURSZAE-SFTDATJTSA-N 458.599 4.178 0 40 JIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)Nc1ccc(N2CCOCC2)cc1 199408907 CPBZXVFNGJGMSG-NDEPHWFRSA-N 480.568 4.497 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 216308509 BRGYKAXRNBQPFI-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223133729 DFAAFOYNAGHVHU-GOSISDBHSA-N 484.574 4.140 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223174870 HXPAVEVADCDUII-DEOSSOPVSA-N 478.564 4.162 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 223519016 FPVFFCZITQFJDD-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)Cc1c(F)cccc1Cl 223649980 QAKYXXUNQKFIQO-UHFFFAOYSA-N 474.739 4.253 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)Nc1nnc(SC(C)C)s1)S(C)(=O)=O 224033550 XQBQIZNYMCBTHY-UHFFFAOYSA-N 463.050 4.185 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCOc2ccccc2Cl)cc1 224229871 JFEOEOOAUBMFGN-HKWRFOASSA-N 456.951 4.376 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224755883 KHRLZADSNPWKMY-KRWDZBQOSA-N 456.539 4.292 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 225709951 IXALDXLFPGHIJN-MRXNPFEDSA-N 465.363 4.157 0 40 JIAB Fc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCCCCC3)n2)cc1 225948861 LFQWWBOHBIVAJK-UHFFFAOYSA-N 469.615 4.424 0 40 JIAB O=C(N1CCC[C@H](Cc2cn3ccnc3cn2)CC1)C1(c2ccc(Cl)cc2)CCOCC1 257231128 GFJUWJTZLSYOGY-IBGZPJMESA-N 452.986 4.302 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(OC)c(Cl)cc3OC)C2)cc1C 408597025 VRXAZWJLXNPAQX-INIZCTEOSA-N 497.013 4.104 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cc(Cl)ccc1OC 408638894 UVRQDWMTQSBUFU-UHFFFAOYSA-N 460.943 4.144 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@@H]4CC=C[C@H](C)[C@H]4C3=O)c(C)c2)CC1=O 408648947 YUDBUPFVRXUTAL-FDCLOXCDSA-N 486.568 4.218 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409028008 XYJFBGWFVDMOKK-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1 409112732 CHEZHQFPLMOQDV-HXUWFJFHSA-N 479.602 4.357 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)NCCOC)c12 409138194 ZJWXDZHCCVIJPR-XKZIYDEJSA-N 495.576 4.342 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)NCCOC)c12 409146386 TYNNZANWQILIRH-STZFKDTASA-N 463.559 4.207 0 40 JIAB CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1=O 409199774 DJGJPINTVIVVCI-VYVDHXHBSA-N 482.558 4.391 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(I)c1OC(C)C 409241591 KALSFVXBTZCBHV-LICLKQGHSA-N 492.313 4.180 0 40 JIAB O=C(O[C@@H](c1nc2ccccc2[nH]1)[C@@H](OC(=O)C(F)(F)F)c1nc2ccccc2[nH]1)C(F)(F)F 409336701 VMIBYTUKPIKZKX-ZIAGYGMSSA-N 486.328 4.433 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCCc2ccccc2)c(C)c1 409367239 MXEORQQMZIHPNQ-UHFFFAOYSA-N 464.631 4.204 0 40 JIAB Cc1cc(OC[C@@]2(O)CCCN(S(=O)(=O)Cc3cc(F)cc(F)c3)CC2)cc(C)c1Cl 2037912589 PDSHVDIGUNXCLM-JOCHJYFZSA-N 473.969 4.361 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)cc2c1 893082 OQKZLGNKSDQKQA-AREMUKBSSA-N 478.556 4.114 0 40 JIAB O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1cc(Br)ccc1Br 1106402 GZPXYAOZRGAADI-UHFFFAOYSA-N 458.135 4.321 0 40 JIAB Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N[C@H]3CCCC[C@H]3C)cc2)CC1 1380705 VZULOMOOPHFLIC-XXBNENTESA-N 495.649 4.074 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccco2)o1)c1cccc(C(F)(F)F)c1 2181016 BDUWSJIMUFLVCT-UHFFFAOYSA-N 455.414 4.037 0 40 JIAB O=C(O)CCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Cl)cc1)N2 2250866 BPAOPNXGYUMKDW-QGZVFWFLSA-N 458.305 4.444 0 40 JIAB COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c1 3222204 IDUJZGWPCFEXOH-UHFFFAOYSA-N 494.558 4.196 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O)c1ccccc1 3328604 IJRCHQCJBKJBHJ-OAHLLOKOSA-N 462.889 4.175 0 40 JIAB CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)NCc3ccccc3)[C@@H](CC)C2)c1 5414898 KZRIQYGIBGTKJN-SFTDATJTSA-N 451.567 4.450 0 40 JIAB biogenic,in-vitro CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nc(CCCO)nc2N1 6144549 UQZCICHYJUXHOU-AREMUKBSSA-N 496.571 4.105 0 40 JIAB CCN(CC)CCN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 6193279 MSAIDQVXRRCCHV-UHFFFAOYSA-N 464.679 4.406 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 8613804 BAGSBLLEABRUBM-INIZCTEOSA-N 482.606 4.210 0 40 JIAB aggregator O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 8741774 NKLOKYNUFALPND-HFMPRLQTSA-N 470.447 4.370 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1ccc(OC)cc1 8781528 NUHYDULBZDRGAL-UHFFFAOYSA-N 492.600 4.075 0 40 JIAB COc1cc(NC(=S)NC(=O)COc2ccccc2)ccc1NC(=O)c1ccccc1Cl 8831396 LDIWGZRYHQWJTO-UHFFFAOYSA-N 469.950 4.493 0 40 JIAB CCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 8832851 CCVHGYQLAAAVRC-UHFFFAOYSA-N 489.557 4.026 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4ccccc4C)cc3)CC2)c1 8903345 UWCVCQFNUSXHMF-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB COc1ccc([C@H]2Nn3c(COc4ccccc4)nnc3S[C@H]2C(=O)Nc2ccccc2F)cc1 9295148 YXQPVPJGHNTFST-DHIUTWEWSA-N 491.548 4.403 0 40 JIAB C[C@@H](C(=O)Nc1cc(Cl)c(Cl)cc1Cl)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1 9493291 QJEYWKWVWBZRNP-AWEZNQCLSA-N 499.826 4.381 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 9593868 PIFVQNMGBOAWRC-UHFFFAOYSA-N 473.591 4.049 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 9605809 QQEIWSICOJYDJR-UHFFFAOYSA-N 477.558 4.444 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC(C)=O)n2Cc2ccccc2)c1 9669447 DYLOKQDCSWHAKO-UHFFFAOYSA-N 472.636 4.095 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc32)cc1 9708659 HDXPNNXWOGVLQN-UHFFFAOYSA-N 460.552 4.076 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)CC2 9783098 FNKLPILJRXYMRE-UHFFFAOYSA-N 476.558 4.222 0 40 JIAB CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12 9829973 FKUHTUVZCMOVHP-UHFFFAOYSA-N 463.950 4.400 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2ccccc2Sc2ccccc2)S(C)(=O)=O)c1 9971981 QGIWKPXTZUZKGM-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)Sc2ccc3ccccc3c2)cc1S(=O)(=O)N1CCOCC1 10439952 VJQRKLSWGRUSIN-SFHVURJKSA-N 470.616 4.288 0 40 JIAB O=C(N[C@H](c1ccccc1)C1CC1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 11212875 XUJDVVQRKNKVKM-OAQYLSRUSA-N 466.525 4.374 0 40 JIAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c3ccccc3ccc21 11852837 JTSBVFOTLLFLLF-OCOZRVBESA-N 465.600 4.309 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1cccc(C(F)(F)F)c1)SCC2)NC1CCCC1 12140584 ZASLSUIORHMQER-UHFFFAOYSA-N 455.527 4.050 0 40 JIAB CCn1c(CCC(=O)Nc2ccc3[nH]c(C(C)(C)C)nc3c2)nc2cc(S(=O)(=O)N(C)C)ccc21 12560093 NXIHJCGMVVBCRZ-UHFFFAOYSA-N 496.637 4.052 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nc2c1 12765786 QRTQYUMRARQPER-LAUBAEHRSA-N 471.623 4.112 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)N[C@@H](C)CCc4ccco4)c(C)c13)CCC(C)(C)O2 12899050 WDQFKSZCFUYQOB-HNNXBMFYSA-N 453.535 4.487 0 40 JIAB biogenic CCOc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)cc1 12993024 WOJPGBRISCNPKX-JOCHJYFZSA-N 478.561 4.128 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cc(Cl)ccc4C)C3)n2)cc1OC 13083855 KQXZMPZRGZMCIT-MRXNPFEDSA-N 477.970 4.284 0 40 JIAB CCOc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OC(=O)c1ccc(C)cc1 13640430 GABXNWDHVPKEKE-HZHRSRAPSA-N 456.523 4.383 0 40 JIAB COC(=O)[C@@H](CC(C)C)NC(=O)CCN1C(=O)c2ccccc2[C@@H]1c1c(C)[nH]c2ccccc12 13955568 VHKROGDTWLFSNS-RCZVLFRGSA-N 461.562 4.116 0 40 JIAB O=C(Cn1nc(Cc2ccccc2)n(-c2ccccc2)c1=S)Nc1ccc2c(c1)OCCO2 16768581 YEGQDRZRIJPMEB-UHFFFAOYSA-N 458.543 4.404 0 40 JIAB COc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)c(OC)c1 16944671 UOEFEYPYJWSQGK-UHFFFAOYSA-N 476.558 4.475 0 40 JIAB COc1ccc(/C(=C(\CC(=O)O)C(=O)OC(C)(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC 17425828 XLGLQOPNRWNSBZ-QJOMJCCJSA-N 488.533 4.348 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1nnc(-c2ccccc2)s1 18702592 JCNZQRVTPUPFOO-UHFFFAOYSA-N 472.592 4.031 0 40 JIAB COc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(OC)cc1Cl 19868431 DSODPAZNRHDYEK-UHFFFAOYSA-N 487.405 4.191 0 40 JIAB CCOc1ccccc1NC(=O)C[C@@H](c1ccc(OC)cc1)N(C)S(=O)(=O)c1ccccc1 19936043 XZYFNISGFOTGGC-QHCPKHFHSA-N 468.575 4.485 0 40 JIAB COc1ccc(CNC(=O)CN(C2CCCCC2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1OC 20013494 QURACVLJDRDXGC-UHFFFAOYSA-N 488.650 4.269 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)N[C@H](C)c1ccc(Cl)cc1 20022012 XHNLIQSSBJTEGQ-QGZVFWFLSA-N 450.988 4.079 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)c(Cl)c2)cc1 20528932 LOWILOGZEWWZHG-UHFFFAOYSA-N 459.974 4.061 0 40 JIAB CCOC(=O)c1c(NC(=O)CNCCc2ccc(F)cc2)sc(C(=O)Nc2ccccc2)c1C 21548924 BMVIWNZGXMMZDD-UHFFFAOYSA-N 483.565 4.395 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cccc(NC(=O)C4CC4)c3)ccc2OC)cc1 21869820 VNOPHLSBYIMGSG-UHFFFAOYSA-N 495.557 4.105 0 40 JIAB CCOC(=O)N1CCN([C@H](c2cccc(Cl)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 22698196 FBKJUQVCBPVJBQ-HSZRJFAPSA-N 485.968 4.021 0 40 JIAB NC(=O)CCn1c(SCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)nnc1C1CC1 23364998 MYNRZIWQFQQBRP-QFIPXVFZSA-N 454.527 4.070 0 40 JIAB O=C(OCc1nc(COc2ccc(F)cc2)no1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1 23382121 LYFWHDPOPMDQNG-UHFFFAOYSA-N 473.888 4.037 0 40 JIAB CCN1CCN(C(=O)[C@H](C)Sc2nnc(-c3ccccc3OC)n2-c2ccc(Cl)cc2)CC1 23968573 VJWVHPWANQWDGO-KRWDZBQOSA-N 486.041 4.241 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 24660725 MQXRGLFBOJOUPV-OAHLLOKOSA-N 451.832 4.457 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1C(=O)N1CCCCCC1 26120181 NSJXBXBMNVCFFC-UHFFFAOYSA-N 468.666 4.229 0 40 JIAB COc1ccc(C(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(C)c2)cc1OC 27019629 ITWSIZMIDIUAML-QFIPXVFZSA-N 473.529 4.317 0 40 JIAB CSc1ccccc1NC(=O)CN(C)C(=O)c1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1 31547436 NZABSRBXDVQQNG-UHFFFAOYSA-N 497.642 4.253 0 40 JIAB Cc1nc(C(F)(F)F)ccc1C(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 32371681 OQPWSQNPVJHRFN-UHFFFAOYSA-N 465.863 4.070 0 40 JIAB O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 32885513 YSLVGYSBGNZMHR-FQEVSTJZSA-N 498.944 4.328 0 40 JIAB Cc1cc2ncc(C(=O)Nc3sc(-c4ccccc4)c(C)c3C(=O)N3CCOCC3)c(C)n2n1 32900217 JGSZTKSJZSBVKG-UHFFFAOYSA-N 475.574 4.108 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CCn1c(=O)n(C)c2ccccc21 32900363 SGYTZVACIJJRBW-IBGZPJMESA-N 456.546 4.202 0 40 JIAB CCCCCn1c(SCC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)nc2ccccc21 32910727 UYIZUUWDRKBBLY-UHFFFAOYSA-N 464.513 4.491 0 40 JIAB CCOC(=O)COc1ccc([C@@H](C)NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1OC 32916604 YKXBHBSKEOQOIV-GFCCVEGCSA-N 495.903 4.349 0 40 JIAB Cc1nc2nc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccco3)nn2c(C)c1C 32936540 QUBPAZPXYXCCRF-MRXNPFEDSA-N 452.565 4.174 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 33729026 WLRZXPZFTYITKY-SFHVURJKSA-N 481.622 4.074 0 40 JIAB COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H](C(=O)OC)[C@@](C)(CCC(=O)OC)[C@@H]3CC(=O)[C@]12C 36372190 MUJZNFJNKKBWJE-ARLWSLLFSA-N 478.626 4.356 0 40 JIAB CC(C)c1ccc(OCC(=O)Nc2cc(-c3ccccc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 41024873 HOHBSJMIKANCAF-FQEVSTJZSA-N 453.564 4.051 0 40 JIAB Cc1ccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cc(C)cc5C)nc34)n2)cc1 57503571 ADDWVRYARLDZKR-UHFFFAOYSA-N 468.517 4.085 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)Nc1ccccc1C(F)(F)F 67694741 HUHDSCGBUVINQZ-UHFFFAOYSA-N 477.439 4.070 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1(c2cccc(F)c2)CCOCC1)c1cccs1 71823528 OXQKLVQYGAFUJI-QFIPXVFZSA-N 466.578 4.093 0 40 JIAB COc1ccc(C2=NO[C@@H]3[C@@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccc5ccccc5c4)C(=O)[C@H]23)cc1OC 100204697 KUFVPMFFUDQHPY-WLCBKUEISA-N 468.509 4.032 0 40 JIAB c1ccc(-n2nnnc2S[C@H]2CC[C@H]3S[C@H]2CC[C@H]3Sc2nnnn2-c2ccccc2)cc1 100217532 VMRLHDCNFOYACF-FGYAAKKASA-N 494.675 4.318 0 40 JIAB COCCn1/c(=N/C(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2cc(C(=O)OC)ccc21 100872415 JLFKLSGNGMMFHL-RQZHXJHFSA-N 474.538 4.108 0 40 JIAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3CCC(c4ccccc4)CC3)c1=O)CC2 101374714 FITRSXZYKIXWGR-UHFFFAOYSA-N 490.600 4.301 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H](c4c(F)cccc4Cl)N(c4ccccc4)O[C@H]3C2=O)cc1 102766101 MXXPUJAGPGEIGE-PWRODBHTSA-N 466.852 4.228 0 40 JIAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(Cc3ccc(OC)cc3)[C@@]1(C)Oc1ccc(Br)cc12 102906845 XCXVFBQNIWRZEC-IPJJNNNSSA-N 491.407 4.177 0 40 JIAB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C[C@H]1CCCO1 104359471 IWMBOBWZIXLKLY-FRTKLUBASA-N 453.564 4.225 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c(C)cc1Br 139094210 AMRAZVOCQFVVKS-FUHWJXTLSA-N 473.367 4.157 0 40 JIAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4C[C@H](C)O[C@@H](C)C4)ccc3c2=O)c1 170626124 HWWPDKXFKAZFQL-UFYCRDLUSA-N 453.535 4.051 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)OCC)c3)o2)C1=O 205694121 UFXFMHPTNRYJJR-LICLKQGHSA-N 463.895 4.376 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3ccccc3c2)c2ccccc2)cc1 222762694 QLZRECZMQDKTQB-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)N1CCOc2ccccc21 222800973 LTMRJHUBERMTEC-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1F 223196716 ZHHPZPDNQNARPG-JKSUJKDBSA-N 465.363 4.299 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(C)c(C)c1)S(C)(=O)=O 223545719 ANXMZVWHRNUPCN-QHCPKHFHSA-N 454.592 4.196 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1-c1nc2ccccc2s1 223714739 QJNOFJOLJIHIAM-YADHBBJMSA-N 477.615 4.408 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2ccc(Cl)cc2)cc1 223739877 YVUSYYGTMDXIDD-GOSISDBHSA-N 472.994 4.464 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1C 223958350 ZIVUZYSKUIMMMO-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2C)cc1 224059994 BIUINIGWIPTGPI-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB O=C(NCC1(c2ccccc2)CCOCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224340814 JXRQKWVNNPGAOV-UHFFFAOYSA-N 491.053 4.383 0 40 JIAB Cc1ccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)cc1 224593017 UBWIAOVEVLPJDJ-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCCC2)c1 224647833 ZWNISYINRGYCHB-UHFFFAOYSA-N 477.630 4.184 0 40 JIAB C[C@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1)c1ccccc1 224779777 MFPCIZWWGMSONR-SFHVURJKSA-N 489.597 4.278 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224932071 QZJCXXKWHKCXQZ-IBGZPJMESA-N 466.003 4.132 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 225404986 AQXRXEDIILJIJD-MSOLQXFVSA-N 491.426 4.477 0 40 JIAB O=C(c1cccc(OCc2ccccc2Cl)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1 225779000 ODBMSSYALFUIPP-UHFFFAOYSA-N 470.978 4.066 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2F)cc1 226022040 PFMQVZDOBIZYNK-UHFFFAOYSA-N 458.530 4.123 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1 226087003 MTZJBISKVXYBEA-UHFFFAOYSA-N 483.428 4.272 0 40 JIAB Nc1c(Cl)cc2nn(-c3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)nc2c1Br 226306362 AXLQANBTAJTHPW-UHFFFAOYSA-N 496.749 4.359 0 40 JIAB COc1cccc(CCN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)c1 257216748 CVWVVCDIMYHQGR-LJAQVGFWSA-N 491.559 4.469 0 40 JIAB O=C1CO[C@@]2(CCCN(C(=O)C3(c4cccc(F)c4)CCCC3)CC2)CN1c1ccccc1 257230311 GBRSLNANAKOMBU-AREMUKBSSA-N 450.554 4.452 0 40 JIAB Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2NS(C)(=O)=O)cc1 408546471 DVBUPYIKKFAMMG-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408590454 HHSFEFFXBUMLKS-UHFFFAOYSA-N 464.893 4.311 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1cccc2ccccc12 408652359 CJKDKPBOBVMSLP-SZPZYZBQSA-N 456.498 4.315 0 40 JIAB CCOc1cc(/C=C2/NC(=O)NC2=O)c(Br)cc1OCc1ccc(Cl)cc1 409047554 OIFFHPPRKSBIPM-VIZOYTHASA-N 451.704 4.261 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1C(C)C 409059033 QPEOMEQUFFKZII-UHFFFAOYSA-N 451.596 4.391 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)cc1 409178706 NYFNRPFGNSDGKH-UHFFFAOYSA-N 477.856 4.106 0 40 JIAB COC(=O)[C@@H]1NC(c2ccccc2)(c2ccccc2)[C@H]2C(=O)N(c3c(Cl)cccc3Cl)C(=O)[C@H]21 409194655 QBQSZUNXFJFJMJ-NJDAHSKKSA-N 495.362 4.188 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(C(C)C)cc2)n1C 409348662 OJFDIGPDYOEJMQ-UHFFFAOYSA-N 454.552 4.035 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 409382852 WOSVMNWPYVRSEK-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB Cc1cc(-n2nc3cc(F)c(N)c(Br)c3n2)c(C)cc1I 575414806 NOUQCZDHAJKOBU-UHFFFAOYSA-N 461.076 4.126 0 40 JIAB CC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC3CC3)Cc3ccccc31)N2Cc1nccs1 643578136 NERANCYEKGUEQY-PKTZIBPZSA-N 466.651 4.452 0 40 JIAB Cc1ccc(CN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 1076322510 VHAUDUWDRLBVHR-QHCPKHFHSA-N 455.601 4.040 0 40 JIAB O=C(N[C@@H](CCCCc1ccccc1)c1ccccc1)C(=O)N1CCO[C@@H](CC(F)(F)F)C1 1615055986 XHWDTJAQXCWUHH-VXKWHMMOSA-N 462.512 4.437 0 40 JIAB CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)CCC(=O)N1CCCCC1 877561 UAPWBVKVTBILHU-UHFFFAOYSA-N 457.527 4.061 0 40 JIAB CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1cc2cccc(C)c2[nH]c1=O 894911 NYJAXMUPSBMQAL-UHFFFAOYSA-N 478.662 4.320 0 40 JIAB COc1cc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2cc1OC 912415 VCGKKAMCAVLFRM-VWLOTQADSA-N 486.576 4.189 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccs3)C2=S)cc1 1077780 WESDLLYGALPGBM-HXUWFJFHSA-N 469.563 4.427 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)o1 1339176 TZIGVUMRUWZRHW-RUZDIDTESA-N 487.491 4.156 0 40 JIAB O=C(O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)N32)cc1 2118767 FOODUAFQDHAUBZ-JTHBVZDNSA-N 481.464 4.047 0 40 JIAB biogenic CC[C@@H](C)NC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 2178369 SLSCAFMQERNKEQ-CQSZACIVSA-N 473.820 4.208 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cc(Br)cc3C)CC2=O)cc1C 2648317 MAFBCVSXZFPRKS-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB Cc1ccc2c(COC(=O)/C=C/c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc(=O)oc2c1 2664595 JPJDDCRIRXOOPS-UKTHLTGXSA-N 481.570 4.423 0 40 JIAB O=C1OC(c2cccc(Br)c2)=N/C1=C/c1ccc(I)cc1 2771637 BOCAQAMWZZTQKR-RIYZIHGNSA-N 454.061 4.398 0 40 JIAB COc1ccc(NC(=O)COc2ccc(C(=O)OCc3nnc(-c4ccccc4)o3)cc2OC)cc1 3370964 KDJNUFDWARZJOB-UHFFFAOYSA-N 489.484 4.128 0 40 JIAB CO[C@@H]1O[C@H](C)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 5664975 QMEUMOLROUFAFX-HRKXUHDCSA-N 490.508 4.054 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccc(NC(=O)C4CCCCC4)cc3)nc2s1 8607889 WVCAJRUTROSTSW-UHFFFAOYSA-N 468.579 4.369 0 40 JIAB CN(CC(=O)Nc1ccc(C(N)=O)cc1)Cc1cn(Cc2ccccc2Cl)nc1-c1ccccc1 8705154 CPVMXWQEKACGBH-UHFFFAOYSA-N 487.991 4.421 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCCCC2)c1 8720281 ZHKDWRBKHHQDHN-UHFFFAOYSA-N 493.629 4.412 0 40 JIAB Cc1cccc(-n2c(C)nnc2SCC(=O)N(C)c2ccccc2C(=O)NCc2ccco2)c1 8746067 KZPLFEZOOLXUED-UHFFFAOYSA-N 475.574 4.162 0 40 JIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2cccc(C)c2)ccc1OCC(=O)N1CCOCC1 9218926 NLNIBQVXVWEEHZ-HHHXNRCGSA-N 487.556 4.012 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9238974 JDNRXPSJGKYDQI-RBUKOAKNSA-N 488.411 4.454 0 40 JIAB COc1ccc(CC(=O)OCc2ccc(COC(=O)Cc3ccc(OC)c(OC)c3)cc2)cc1OC 9372993 NIXLNOVDLSELNO-UHFFFAOYSA-N 494.540 4.293 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(C)nc3ccccc3c2=O)cc1OC 9376860 UWSABBQPFWVAML-NRFANRHFSA-N 488.569 4.162 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccccc3OC)scc12 9381481 FRTAKJLLFZIYIX-UHFFFAOYSA-N 467.478 4.024 0 40 JIAB O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccnc1Nc1cccc(C(F)(F)F)c1 9467879 PJIHJBUFWDINDW-UHFFFAOYSA-N 484.478 4.350 0 40 JIAB COc1ccc(CNc2nnc(SCC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)s2)cc1 9515687 DSCWJFSAIGELPQ-AWEZNQCLSA-N 469.592 4.015 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)nc1C 9592309 ISMPLPLWDQJLGI-GOSISDBHSA-N 480.473 4.242 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1 9716595 VZFBFOUTWOFPCH-UHFFFAOYSA-N 470.558 4.187 0 40 JIAB Cc1cccc(NC(=O)[C@H](C)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 9728173 FMSCLMTUEXDEPG-SFHVURJKSA-N 481.574 4.396 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)cc1 9738295 WILLSESFPIQHKB-UHFFFAOYSA-N 453.568 4.346 0 40 JIAB O=C(CCc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)N1CC=C(c2ccccc2)CC1 9831252 AQKTWFLDNJSBFW-UHFFFAOYSA-N 489.579 4.341 0 40 JIAB Cc1ccc(Cn2cc(/C=C/C(=O)N3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)cc1 9872819 XVLIPSCAKYAGKP-OUKQBFOZSA-N 464.573 4.059 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 9950147 VLNLDQQKIJKQER-UHFFFAOYSA-N 462.531 4.049 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Br)cc3)cc2)cc1 10077889 NNGIBIXUVZNQCB-UHFFFAOYSA-N 491.363 4.276 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cccc(Br)c2)nc2ccccc2c1=O 10785964 LWUWAQSZWSFALS-UHFFFAOYSA-N 476.396 4.316 0 40 JIAB O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1nc(-c2cccs2)n(-c2ccccc2)n1 11174599 HWHFKJRZBNHKFC-UHFFFAOYSA-N 499.552 4.467 0 40 JIAB Cc1ccc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Br)c1 11775376 IZJFDBWHSOKTHF-UHFFFAOYSA-N 483.292 4.069 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2nnnn2Cc2cccs2)c1 12566975 UBIQFKIVWSCIPF-UHFFFAOYSA-N 464.576 4.074 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)N1CCC[C@@H]1c1nc2ccccc2s1 12567629 WKUYZWAEOKXIJR-QGZVFWFLSA-N 461.634 4.049 0 40 JIAB Cc1oc(-c2ccccc2)nc1CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 12682650 FNGUZXDTAAXNKB-UHFFFAOYSA-N 466.390 4.463 0 40 JIAB O=C(CCc1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1 12774361 QRXNCQHELYLIAY-UHFFFAOYSA-N 494.400 4.114 0 40 JIAB O=C(Nc1ccnn1Cc1ccccc1Br)[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1 12798994 SSMVPTMVRAOMJT-SFHVURJKSA-N 485.357 4.324 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)[C@H]2CCCN2C(=O)c2cccs2)CC1 12820154 DLUZQUSHPMVDIQ-FCHUYYIVSA-N 486.609 4.467 0 40 JIAB O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 12845641 TUTFCJQORSHBGA-UHFFFAOYSA-N 464.012 4.444 0 40 JIAB CC(C)(C)c1cc(CCC(=O)N2CCN(C(=O)c3ccccn3)CC2)cc(C(C)(C)C)c1O 12941266 ZBAAIYLTUMRVBS-UHFFFAOYSA-N 451.611 4.299 0 40 JIAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1OC 13025388 PALCSIWYTDLNQT-VWLOTQADSA-N 477.561 4.177 0 40 JIAB COc1cc(C(C)=O)ccc1OCC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1 13097958 WNHNAUMTZJSVPA-UHFFFAOYSA-N 488.949 4.370 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccccc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499100 DFSPRESIXFLZCZ-RUZDIDTESA-N 474.609 4.177 0 40 JIAB COc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@H](C(=O)NC(C)C)c1ccc(C)cc1 13501413 UBKYPYNCMYIRBX-MHZLTWQESA-N 488.588 4.416 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCC(C)CC3)cc2)cc1 13673610 QRWCWRQDSDMYRH-UHFFFAOYSA-N 475.680 4.085 0 40 JIAB COc1ccc([C@@H]2OCCn3c(-c4ccc(Cl)cc4Cl)c4c(=O)n(C)c(=O)n(C)c4c32)cc1 13682003 YVKDYHCPUQIRII-QFIPXVFZSA-N 486.355 4.141 0 40 JIAB O=C(NC(=S)Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)c(Cl)c1 16384493 LGPLFCYTSAOIQM-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nc(COc3ccc(Cl)cc3)n[nH]2)n1 16678042 WIKPHIOOBRYQJH-UHFFFAOYSA-N 454.947 4.149 0 40 JIAB O=C(NC1CCCCCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccccc2)CC1 16845855 KXKGRCFQGDZHTC-UHFFFAOYSA-N 461.653 4.102 0 40 JIAB COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1OC 16959671 IUKYXGYOMFAOLM-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1OC 17243677 FNGZLTSGFNNKAU-DEOSSOPVSA-N 498.543 4.294 0 40 JIAB COC(=O)c1c(C)nc2ccn(-c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1-c1ccc(OC)cc1 19819281 INEYOVZVFMXLRI-UHFFFAOYSA-N 490.512 4.182 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)cc1C 20008803 RDNUOQWHZVZTKC-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1 20020199 NJCGPHMHYKXAPS-GOSISDBHSA-N 454.548 4.061 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1 20020212 NGUQEMGYHNVBHJ-GOSISDBHSA-N 454.548 4.061 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(C)cc3)c3ccccc32)cc1 20573919 NPSHZCQDHMKZHE-MHZLTWQESA-N 471.582 4.476 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)N2CCOCC2)cc1 20926828 FZQMBQGIMDEDKK-HSZRJFAPSA-N 483.012 4.014 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C(C)C)cc34)CC2)cc1 21486429 LAHNJPFEMYFBHM-UHFFFAOYSA-N 454.592 4.040 0 40 JIAB CCn1cc(C(=O)N2CCN(c3ccccc3OC)CC2)c(=O)c2cc(C(F)(F)F)ccc21 22236918 HQTKVIYOTIQGHH-UHFFFAOYSA-N 459.468 4.011 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccccc23)C1 22573797 UMUAQBRAQBZFEN-IBGZPJMESA-N 452.576 4.464 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@H]3C[C@H]3C)c2)cc1Br 23155844 VRKVYKOHYKOGQU-WBMJQRKESA-N 453.358 4.243 0 40 JIAB COc1ccc(C)cc1Nc1nnc(SCc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)s1 23968162 LPJCIXVEPRLQBN-UHFFFAOYSA-N 471.564 4.145 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)C(=O)CCNC(=O)NC1CCCCC1 24365350 ACUHEAYZWLSQCR-UHFFFAOYSA-N 460.022 4.182 0 40 JIAB C[C@]1(CSc2ccccc2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)NC(=O)NC1=O 24971864 KCJKPDBEZMVXPW-GOSISDBHSA-N 457.861 4.301 0 40 JIAB O=C(Cc1nc(COC(=O)c2csc(NCc3ccccc3)n2)cs1)NCc1ccccc1 25994407 ICJHYNPXALJFOE-UHFFFAOYSA-N 478.599 4.428 0 40 JIAB CCOc1ccc(-c2noc(CCC(=O)Nc3cccc(Cl)c3N3CCOCC3)n2)cc1 32450395 MWKREVYKJAHIQX-UHFFFAOYSA-N 456.930 4.197 0 40 JIAB Cc1cc(S(N)(=O)=O)cc(NC(=O)c2sc(COc3ccc(Cl)cc3)nc2C)c1C 32841649 NHRNQCOQLPLDPS-UHFFFAOYSA-N 465.984 4.200 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(N2CCC(C)CC2)n1C[C@@H]1CCCO1 32876389 TWFMFLBMOGOXCD-KRWDZBQOSA-N 494.061 4.395 0 40 JIAB Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1 32933285 VOFJPKXEVIJCSS-MRXNPFEDSA-N 483.362 4.251 0 40 JIAB COc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1Cl 33249414 DLHALSBBYWPBGL-UHFFFAOYSA-N 462.930 4.495 0 40 JIAB Cc1nn(C)c(C)c1/C=C/C(=O)OCC(=O)N1N=C(c2cc3ccccc3o2)C[C@@H]1c1ccco1 39974801 ZDNUTFIIFBMINE-RQWLHQTBSA-N 472.501 4.310 0 40 JIAB O=C(NCCNc1ncnc2sccc12)c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F 40105365 ITNPEIBLICGKOH-UHFFFAOYSA-N 466.876 4.391 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OCC)cc1 57415508 OIHYORUFKWEQLO-VWLOTQADSA-N 461.562 4.046 0 40 JIAB CC(=O)C1=NN(c2ccccc2)[C@]2(S1)N(C(C)=O)N=C(c1ccccc1)N2c1ccccc1 58951299 CGZYCEMFCNVJQO-RUZDIDTESA-N 455.543 4.484 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)c(C)c1 64590718 ABJITNZNZNPNIF-UHFFFAOYSA-N 465.560 4.095 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)c(F)c3)Oc3cc(C)ccc32)cc1 64986070 UYGNKCXVZRMHJE-JOCHJYFZSA-N 458.486 4.177 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccccc2Cl)c(=O)c2sccc21)NCc1ccc(F)cc1Cl 67207167 XYOILGXJGWNFCW-UHFFFAOYSA-N 492.359 4.035 0 40 JIAB CN(C)c1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN2CCC(Cc3ccccc3)CC2)cc1 67870800 VJOYVVTUMWWXMU-HPUNYJORSA-N 474.693 4.148 0 40 JIAB biogenic,in-vitro C[C@H](OC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cc(Cl)ccc1Cl 69508709 JKRAINRERUDJPU-PRWKNARSSA-N 451.331 4.493 0 40 JIAB C[C@H](CCC(=O)Nc1nccs1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 70666191 MJGLMLTYXSOSDA-ZESNAWOTSA-N 490.710 4.459 0 40 JIAB biogenic CCOC(=O)C[C@@H](c1ccc(-c2cc(Cl)ccc2Cl)o1)c1oc(CO)cc(=O)c1O 71279375 GGHWFYCEFRPNKV-AWEZNQCLSA-N 453.274 4.490 0 40 JIAB Cc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(O)cc6)coc5c43)c(=O)[nH]c2c1 96114211 KXBVRUIAQRIQRH-KRWDZBQOSA-N 481.460 4.462 0 40 JIAB biogenic COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115366 RFJHHZKIXDNIHQ-SFHVURJKSA-N 460.438 4.295 0 40 JIAB biogenic CC[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c1)C(=O)c1ccccc1 100351795 IRDFYHRHEDFVMV-GCWMNCCDSA-N 455.510 4.062 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)C23C[C@H]4C[C@H](C2)CC(n2cncn2)(C4)C3)cc1 102833897 RVZGRXLNSUSXAK-WSQGFLFRSA-N 491.617 4.322 0 40 JIAB O=C1CCCC(=O)C1=NNc1c(Br)cc(Br)cc1Br 109715405 XGJPPXGMKTUSLG-UHFFFAOYSA-N 452.928 4.064 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccc(C)cc2)c1 223563077 KTQMCEXFEQYSJC-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1 223594858 MYKFJFQCJJVBPA-UHFFFAOYSA-N 462.999 4.469 0 40 JIAB O=C(O)c1ccc(Cl)c(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223633787 SACVHUUVCFDXGW-UXHICEINSA-N 457.939 4.048 0 40 JIAB CCc1ccc(OCCNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 223781398 YRKIZNZFVKBDGG-HXUWFJFHSA-N 482.602 4.391 0 40 JIAB Cc1ccc(OCCNC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 223781602 XRJPGWSGDCCCIK-NRFANRHFSA-N 482.602 4.445 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225438515 BMDYQSVLDFPDOT-PMACEKPBSA-N 457.574 4.175 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc(Cl)c1 225546183 SZXSLJJJSJJIDI-XMMPIXPASA-N 450.966 4.413 0 40 JIAB O=C(COc1ccc(NC(=O)C2(c3ccccc3Cl)CCOCC2)cc1)N1CCCCC1 225576158 CGFNOHAXWNUKEL-UHFFFAOYSA-N 456.970 4.418 0 40 JIAB COc1cccc(-c2noc(CNC(=O)C3CCN(Cc4ccc(Cl)cc4F)CC3)n2)c1 225589857 SKIJOEGUBOPCHE-UHFFFAOYSA-N 458.921 4.066 0 40 JIAB CC(C)(Cc1ccccc1)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225754041 KWFJDECJMYHEPD-UHFFFAOYSA-N 452.601 4.411 0 40 JIAB CC1CCN(c2cc(Sc3ncccn3)nc(NC(=S)NCc3ccccc3)n2)CC1 225927957 GTLQQDVTFANFCB-UHFFFAOYSA-N 451.625 4.141 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3sncc3c2)Cc2ccccc2)cc1 226009102 KUKTVQUKWYFPEK-UHFFFAOYSA-N 467.572 4.135 0 40 JIAB CCOC(=O)C1=C(CN2CCCCC[C@H]2c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccco1 245237081 DXNUCWMGAMRILS-REWPJTCUSA-N 453.539 4.077 0 40 JIAB CNC(=O)c1sc2nc([C@H]3CCCCN3C(=O)CCCn3c(C)nc4ccccc43)ccc2c1N 257238595 HLSRZALMKMWIOJ-OAQYLSRUSA-N 490.633 4.430 0 40 JIAB O=C(O)c1cc(Cl)ccc1OCC(=O)N(CCc1ccccc1)Cc1ccc2c(c1)OCO2 257251736 JRYNZANVIBYPAC-UHFFFAOYSA-N 467.905 4.417 0 40 JIAB COc1ccc(CN2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1Cn1ccnc1 257316513 VFXFBGYYRZZXJT-QHCPKHFHSA-N 483.620 4.238 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(C)(=O)=O)C[C@H](C(=O)NCCOc1ccccc1C(C)(C)C)O2 260943095 TVXUHABSBKWXEA-HSZRJFAPSA-N 488.650 4.004 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@H](C)c1cc(C)c(C)cc1C)S(C)(=O)=O 260947471 VVYISNAFOCLCOQ-IAGOWNOFSA-N 453.004 4.306 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(C)cccc2C)cc1C 408526643 BQKXBZPOZFLCGT-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB COc1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)ccc1OC 408560400 ZDCAEZCNIVVYCS-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408613884 WUTCSEVJOLQYHM-UHFFFAOYSA-N 474.623 4.437 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 408630064 MXUWKAJATTWCFF-NRFANRHFSA-N 496.629 4.345 0 40 JIAB CCOC(=O)COc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1 408634115 PGBDDZIQCFOEJG-BOPFTXTBSA-N 459.911 4.285 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@@H](C)Oc2ccc(C)cc2)cc1OC 408680158 OPJCYGJVOFTSRP-LJQANCHMSA-N 462.546 4.391 0 40 JIAB O=C(NCCN1CCCCC1)c1ccc([C@@H]2SCC(=O)N2Cc2ccc(Cl)cc2)cc1 408705215 ZTYHGKYVFJULFP-DEOSSOPVSA-N 458.027 4.330 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 409131589 WCAIJIBSJYJSSB-MRXNPFEDSA-N 492.630 4.469 0 40 JIAB CCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)C1 409163092 LTGICPBLPWSCJZ-CQSZACIVSA-N 497.901 4.255 0 40 JIAB CC(C)CCN1[C@H]2CC[C@@H]1CCNc1ccccc1CN(C(=O)CS(=O)(=O)Cc1ccccc1)C2 643567520 JONHOVKGPAPEAU-FTJBHMTQSA-N 497.705 4.325 0 40 JIAB CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C]4CCC(O)CC4)c3)c2C1 1560410115 MZXNFUNIQYWNSI-UHFFFAOYSA-N 463.480 4.024 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@@]4(CCCN4Cc4ccccc4)[C@@H](O)C3)n2)cc1 2037873632 QEZXQJDAGDQXTP-IGKIAQTJSA-N 476.646 4.158 0 40 JIAB COc1cc(Br)cc2cc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)c(=O)oc12 718942 YZZRPTGQMAYITM-UHFFFAOYSA-N 471.351 4.143 0 40 JIAB CCOc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4Cl)NN32)cc1OC 958571 YUYOPSWYAYCWQP-HXUWFJFHSA-N 485.997 4.027 0 40 JIAB COc1cccc(CNC(=O)c2c(N)n(Cc3ccccc3)c3nc4ccccc4nc23)c1OC 2278046 NCNMWNIDVQTTBR-UHFFFAOYSA-N 467.529 4.162 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1)NCCc1ccc(F)cc1 2640396 OWLASDGSFHZADE-UHFFFAOYSA-N 451.498 4.115 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3cc(OC)cc(OC)c3)c3ccc(F)cc3c2=O)cc1 2689836 MHAWLMZDEQYMOZ-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccco3)o2)N(CC)C(=O)N[C@H]1c1ccccc1 2732456 JZQBVCNPTHNXCB-SFHVURJKSA-N 454.508 4.025 0 40 JIAB C[C@H](NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)c1ccc(Cl)cc1Cl 3328539 NNRJQEJJJZZHRY-AWEZNQCLSA-N 488.371 4.464 0 40 JIAB O=C(O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(F)cc3)N2C1=O 3882128 RCRNIZRHGANDGB-GMAHTHKFSA-N 455.445 4.488 0 40 JIAB biogenic Cc1nn(Cc2nc(-c3ccc(Cl)cc3)no2)c(C)c1S(=O)(=O)N1CCc2ccccc21 8776236 ISYBTUWTPNEYRV-UHFFFAOYSA-N 469.954 4.003 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(C)=O)CC3)c(Cl)c2)cc1Cl 8897551 BLYFFQLYZBQMFA-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB CCCCOCCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 8918253 PMZGZYUIGCTLSO-NDEPHWFRSA-N 488.588 4.345 0 40 JIAB biogenic CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21 8921826 GKAZVTQVCZTOMG-MRXNPFEDSA-N 459.159 4.100 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](Sc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc2)c1 8945207 WUQTTWMVKJGHLE-UTKZUKDTSA-N 471.604 4.136 0 40 JIAB Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 8968172 GIWRYKWASRCWIE-IBGZPJMESA-N 467.609 4.306 0 40 JIAB Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)c1 9109855 ULPFWWWUFCFKDH-UHFFFAOYSA-N 465.557 4.257 0 40 JIAB COc1cc2c(cc1NC(=O)[C@@H](C)OC(=O)c1n[nH]c(=O)c3ccccc13)oc1ccccc12 9244700 SBORVCJGJWDEJA-CYBMUJFWSA-N 457.442 4.015 0 40 JIAB O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9256849 QRDFJXSMDGTZCD-UHFFFAOYSA-N 487.581 4.296 0 40 JIAB Cc1cc(-c2ccccc2)nc(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1 9257132 PJKUVUMERHIJSV-GOSISDBHSA-N 459.575 4.369 0 40 JIAB CCCCC(=O)N[C@@](Nc1nc2ccc(C(=O)OCC)cc2s1)(C(=O)OCC)C(F)(F)F 9359615 JMKHHZILIIVGHO-LJQANCHMSA-N 475.489 4.013 0 40 JIAB COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccco3)C2)cc1 9386450 PXPDPTHFCFGIDL-IRLDBZIGSA-N 474.542 4.466 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9442558 GVDJFVOMGUCGKQ-UHFFFAOYSA-N 498.196 4.363 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(N[C@@H](C)C(=O)N2CCc3ccccc32)c1 9492111 IWUKQUDICFURAV-IBGZPJMESA-N 479.602 4.300 0 40 JIAB O=C(Nc1ccc(Nc2ccccc2)cc1)C(=O)c1cn(CC(=O)N2CCOCC2)c2ccccc12 9519409 IUORGVRUOIJKMY-UHFFFAOYSA-N 482.540 4.065 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@H]1CCS(=O)(=O)C1 9544925 DWOGLFMRQIZKAQ-KNQAVFIVSA-N 498.674 4.149 0 40 JIAB CCc1ccccc1N(CC(=O)N1CCN(c2ccc(F)cc2)CC1)S(=O)(=O)c1ccc(C)cc1 9678747 MMLHIOQBXDIKHX-UHFFFAOYSA-N 495.620 4.241 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1ccc(C)c(Cl)c1 9761931 JCHAVHAHIDOAEL-UHFFFAOYSA-N 476.316 4.042 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 9855813 LUXUYBWYXRJOLN-UHFFFAOYSA-N 454.482 4.162 0 40 JIAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1[C@H]1CCS(=O)(=O)C1 9861741 GTAPNCMWEKROOU-INIZCTEOSA-N 462.622 4.035 0 40 JIAB CC(C)C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 9870680 NGEUGNLTVIHVJY-XLIONFOSSA-N 496.658 4.156 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2C2CCCCC2)cc1 9892380 FFOXTPKYCHYJHQ-JOCHJYFZSA-N 463.534 4.280 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NCCc1ccccc1)c1ccccc12 9969950 MSJKSXDELPWHSX-UHFFFAOYSA-N 463.950 4.418 0 40 JIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 10130960 UZCQQBUEXVMIIA-XZOQPEGZSA-N 475.497 4.086 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1C(=O)NC2(CCCCCCC2)C1=O)c1ccccc1 11378735 GJLAPLSEVMTZTL-LJQANCHMSA-N 476.577 4.151 0 40 JIAB COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)cc1 11497954 GUEIPEOVBUFPST-UHFFFAOYSA-N 473.934 4.213 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 12378024 SRYQFRWLLITXMF-YJADQXIJSA-N 464.562 4.061 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3c4ccccc4C[C@@H]3C)cc2c1 12469628 MYUWGQSGCYMKGK-HFJWLAOPSA-N 478.556 4.112 0 40 JIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccc(N(CC)CC)cc2)o1 12526642 CAUOGJYUXVLCNQ-HXUWFJFHSA-N 482.606 4.363 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc2c1CCCC2 12565841 KVVVENSTHSJHOJ-UHFFFAOYSA-N 465.575 4.492 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2cc1OC 12709243 SXGRKTFSGVVVDT-LJQANCHMSA-N 471.941 4.412 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(C(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1 12735589 FQAQMPNCLMDSMU-XMMPIXPASA-N 462.525 4.273 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 12735622 DEAYGSURVICOAR-IBGZPJMESA-N 495.576 4.426 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2ccc(Br)s2)CC1 12863837 ZWHLNWGDSWDVDR-UHFFFAOYSA-N 477.472 4.002 0 40 JIAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@H](O)COc1cccc(Br)c1 12915584 FZWBJGMBPWGQSB-INIZCTEOSA-N 457.349 4.327 0 40 JIAB Cc1ccc(C)c(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3sc(C)c(C)c3c2=O)c1 12918390 QWIYIMLLAULUBL-KRWDZBQOSA-N 457.621 4.068 0 40 JIAB COC(=O)c1ccc(CSc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)o1 13027451 ARFWMTORGCYGFS-UHFFFAOYSA-N 459.593 4.074 0 40 JIAB Cc1ccc(SCCC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)cc1 13072552 ZQOQZPSEAUOLKO-UHFFFAOYSA-N 469.010 4.025 0 40 JIAB O=C(CSc1ncnc2cc(-c3ccc(F)cc3)sc12)N1CCN(C(=O)c2ccco2)CC1 13113253 XZDFBVOOVDBEGK-UHFFFAOYSA-N 482.562 4.167 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cc2cccs2)cc1OC 13151191 PIYGSHXGPWDCCQ-NBGIEHNGSA-N 486.634 4.116 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Oc3ccc(Oc4ccccc4)cc3)c2)C[C@H](C)O1 13164438 YOAGESYPZNCOPT-OALUTQOASA-N 467.543 4.496 0 40 JIAB CCOC(=O)Cn1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500600 AXGSGEAOEVOEIT-RUZDIDTESA-N 494.640 4.227 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccc(C)cc2)c1 13670074 HEEIVFSQAJLFJY-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCO[C@@H](c5ccccc5)C4)ccc3c2=O)cc1 13728225 OEKIPZPLZJRUDJ-AREMUKBSSA-N 471.509 4.448 0 40 JIAB biogenic O=C(NC1CCCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1 13944967 GFGNEMWRQNUMHY-LJQANCHMSA-N 490.579 4.399 0 40 JIAB CC(C)Cn1c(CCC(N)=O)nn(CN2CCc3sccc3[C@@H]2c2ccccc2)c1=S 14234164 YBQIRAVQMPZTRL-QFIPXVFZSA-N 455.653 4.155 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2Cl)CC1 14271751 PICZPCPVRHMSIJ-UHFFFAOYSA-N 473.042 4.433 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1ccc(Br)cc1 15327438 QBFKJTZXCIRWLD-UHFFFAOYSA-N 479.371 4.101 0 40 JIAB O=C(Nc1ccc(OCc2cc(=O)n3ccccc3n2)cc1)c1cccc(Br)c1 15865398 CKFSRZBCYBWMKZ-UHFFFAOYSA-N 450.292 4.288 0 40 JIAB C[C@@H](OC(=O)CCNC(=O)CCC(=O)c1cccs1)C(=O)Nc1ccccc1-c1ccccc1 16046897 BNZRAXADOFIONE-GOSISDBHSA-N 478.570 4.455 0 40 JIAB COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccc(F)cc1Cl 16214749 SGOCRZWDNNPUJV-UHFFFAOYSA-N 478.973 4.046 0 40 JIAB O=C(/C=C/c1ccco1)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16430050 GWLCIDYVHMCUGT-ONEGZZNKSA-N 474.130 4.029 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@H](c3ccc(OC)cc3)C2)cc1 16693573 BIANMWIDCFBZIS-NRFANRHFSA-N 453.520 4.041 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)cc2)C1 16708088 FLVNUZFIBNUKBT-INIZCTEOSA-N 478.998 4.103 0 40 JIAB Cc1nc(-c2ccccc2)sc1CCNS(=O)(=O)c1ccc(I)cc1 16992268 HTMOTUISQSAEPR-UHFFFAOYSA-N 484.384 4.244 0 40 JIAB C[C@H]1CCC[C@H](N2C(=O)N[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@@H]1C 17197369 AFJQEJOCFVFBRV-UCZOEHHZSA-N 465.394 4.070 0 40 JIAB O=C(Cn1c(S)nnc1-c1cccs1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17356590 DUSZWFOIAXYKKP-UHFFFAOYSA-N 475.643 4.229 0 40 JIAB CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1c(F)cccc1Cl)c(=O)n2-c1ccccc1 19625475 NAMSZFRMGZWEQU-UHFFFAOYSA-N 494.954 4.179 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 19818575 BJZINIKLRGCKGG-WOJBJXKFSA-N 476.360 4.495 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1C 19856519 VRCYDIKJPRRHBW-UHFFFAOYSA-N 452.532 4.167 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1ccc(CN2CCOCC2)cc1 19922484 AFUMXFHZHQQGGB-UHFFFAOYSA-N 498.215 4.370 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)ccc1Cl 20048762 UNWCXPURMDGXHR-UHFFFAOYSA-N 478.998 4.498 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(N2CCCC2=O)cc1 20460398 AAQSDOFCHIELIK-UHFFFAOYSA-N 463.559 4.032 0 40 JIAB COc1ccc(NC(=O)CSc2nccnc2N2CCN(c3cccc(C)c3C)CC2)c(OC)c1 21657046 RNXLSYYUGPUWGV-UHFFFAOYSA-N 493.633 4.168 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1 22271406 FBWFRRMLYJPCHL-JOCHJYFZSA-N 458.967 4.267 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccc(F)cc2)cc1Cl 22539641 QSETZDXOXQQNHN-OPAMFIHVSA-N 490.984 4.255 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 23968153 XAIPJEVHUHNONU-UHFFFAOYSA-N 489.641 4.019 0 40 JIAB COc1ccc([C@H](CNC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)N2CCOCC2)cc1 23989303 GJNYBLSAJVHUJA-QHCPKHFHSA-N 476.602 4.207 0 40 JIAB COc1ccc2nc(NC(=O)CN(Cc3ccco3)S(=O)(=O)c3ccc(C)cc3)sc2c1 28838796 KFLSESKQLYDFAM-UHFFFAOYSA-N 471.560 4.036 0 40 JIAB COC(=O)c1ccccc1-n1ncc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(Cl)c1=O 29250093 GDIUHAJBONSVCB-UHFFFAOYSA-N 492.885 4.018 0 40 JIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 32116474 PCENFKGRLDLJCN-UHFFFAOYSA-N 474.174 4.118 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 33664149 QKRCFSWMRGILEI-LLVKDONJSA-N 482.368 4.483 0 40 JIAB O=c1[nH]c2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2c(=O)n1CCc1ccccc1 38652317 SPKPNQJKVIPVCU-UHFFFAOYSA-N 489.329 4.412 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cc(C)ccc3OC)nnc2c1-c1cccc(Cl)c1 40385213 QNZNXXUGCRKSCU-UHFFFAOYSA-N 451.914 4.469 0 40 JIAB O=C(CN1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCc2[nH]c3ccc(F)cc3c2C1 57054101 NGZPULDTLJEEQW-UHFFFAOYSA-N 460.475 4.033 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1-c1ccccc1F)NCCCc1ccccc1 57487556 GTERXOUPNBEJDK-UHFFFAOYSA-N 453.564 4.427 0 40 JIAB Cc1ccc(-c2noc(-c3cccnc3N3CCC(C(=O)NCc4ccncc4)CC3)n2)cc1 65130867 VEMANKFERRVBFZ-UHFFFAOYSA-N 454.534 4.035 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(C)c3C)c(=O)c3sccc32)cc1Cl 67218383 UTCYTLRTUNGCNE-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21)Nc1c(F)cccc1F 67318135 PJRFKDALDLAMBZ-UHFFFAOYSA-N 459.412 4.030 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nc3ccsc3c2=O)c1 67689965 TZQLPHBCOTZYQN-UHFFFAOYSA-N 494.598 4.204 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21 67695061 IZOXEQCJLIWILY-UHFFFAOYSA-N 483.977 4.191 0 40 JIAB COc1ccc(C2(CNC(=O)Cc3csc(-c4cccc(OC)c4)n3)CCOCC2)cc1 72402482 IBMRJFWIQTWCNW-UHFFFAOYSA-N 452.576 4.234 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)[C@@H]2C(=O)N[C@@]3(C)C[C@H]2c2cc(Br)ccc2O3)cc1 100893737 ZUUBNLHRPQOOTA-LQBOVUBWSA-N 478.408 4.301 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1ccccc1C 106746053 LBIPAQYPAQJDBZ-MTJSOVHGSA-N 498.557 4.009 0 40 JIAB CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)SC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 118923075 XFSLRTNEYJQNTE-YQMOBEOMSA-N 480.671 4.184 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(CN(c3ccccc3F)S(C)(=O)=O)cc2)c2ccccc12 222638989 PTVTWRIRDHPYFW-UHFFFAOYSA-N 480.517 4.222 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222848120 DULZGOALYVJXPL-OAHLLOKOSA-N 465.413 4.046 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 222857011 NWGQGPANJGSFCP-GOSISDBHSA-N 454.548 4.067 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223027718 ULKPYHXQJULSPW-GOSISDBHSA-N 458.624 4.269 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223714855 QJNOFJOLJIHIAM-FGZHOGPDSA-N 477.615 4.408 0 40 JIAB CSc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2ccc(C)cc2)cc1 223730757 XGCBMQKJEBGHMW-UHFFFAOYSA-N 470.616 4.107 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)c1 223792564 VYYDRGMLPWPOPT-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC(C)(C)C)c1 224041561 OPBXJNOLEZJUPL-INIZCTEOSA-N 462.974 4.068 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)[C@@H](C)N(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c1 224100328 KROVEMIYQRLNFQ-OAHLLOKOSA-N 492.947 4.325 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224386497 XMGRITMFTGXEFW-QFIPXVFZSA-N 458.574 4.499 0 40 JIAB COc1ccc(C)cc1N(Cc1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1)S(C)(=O)=O 224766579 RZZJPIPJHDDDEY-UHFFFAOYSA-N 496.629 4.395 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224775314 XONSIXCZMLMTEE-INIZCTEOSA-N 484.449 4.060 0 40 JIAB COc1ccc(N(CCCC(=O)NCc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 224860297 JDQFAGZCWLSZKY-UHFFFAOYSA-N 478.920 4.230 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 224904309 NRIQSKUARPEKGD-HSZRJFAPSA-N 470.610 4.225 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccccc2-n2ccnc2C)cc1 225433107 VXYAUCOFGZEVLJ-KQWNVCNZSA-N 472.570 4.338 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cc(S(=O)(=O)N4CCC(C)CC4)ccc3C)s2)cc1 225576232 LCRFCOTVHCJOEH-UHFFFAOYSA-N 486.619 4.195 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cc(C)n(C)c1C 225664494 GHFFSANMZFYGKF-DNQXCXABSA-N 463.607 4.047 0 40 JIAB C[C@H]1C[C@@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3cccnc3)n2)C1 225940950 JVGWWKZHZXENBR-KDURUIRLSA-N 453.660 4.221 0 40 JIAB COc1ccc([C@@H](C)NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225983125 PHZXXVCWLAYTGR-LJQANCHMSA-N 452.576 4.249 0 40 JIAB COc1cc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)ccc1OCc1ccccc1 254382678 UEBKJXDFYZEVNK-UHFFFAOYSA-N 455.539 4.262 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1ccc(C(=O)O)cc1 257299932 RSFYCYDTFFFXSP-KAUKRTNFSA-N 460.574 4.390 0 40 JIAB COc1cccc(CN(CCc2ccccc2F)C(=O)COc2c(OC)cccc2C(=O)O)c1OC 257339457 ZBVBCFYRMQSMFZ-UHFFFAOYSA-N 497.519 4.200 0 40 JIAB O=C(/C=C/c1ccccc1)N1CCC(COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)CC1 257343845 ZUQJTSKRJSGRFK-IZZDOVSWSA-N 483.008 4.290 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2Cl)c1 408545934 BYIXHBZPJVILMS-UHFFFAOYSA-N 458.923 4.108 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Br)cc3)C2)cc1C 408556314 HPECEJBDNDFUBY-MRXNPFEDSA-N 481.412 4.196 0 40 JIAB CC(C)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br 408605200 XMZYAKOPYVKZBD-LICLKQGHSA-N 467.385 4.143 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1 408614675 GDHQRGFIONBCIS-LJQANCHMSA-N 477.586 4.052 0 40 JIAB CCn1c(S/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633093 LLUMBXWDAMLVGC-BOPFTXTBSA-N 459.911 4.300 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OCC)Cc2ccccc2)cc1 408637073 WZLVCULFUHAIPL-UHFFFAOYSA-N 468.575 4.314 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@@H](C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1=O 408655180 LHJRTZHFCZYUOQ-ZFWWWQNUSA-N 468.859 4.450 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2CCCC[C@H]2C1=O 408659836 KUIHFMBNDPHBEZ-FCEUIQTBSA-N 474.557 4.250 0 40 JIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1 408920617 KISPDTLIUSDAMF-NRFANRHFSA-N 458.923 4.228 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1 409081783 QFYUAXVMJCKHRR-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409135124 UOEXGWMJLYVCAJ-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2cccc(F)c2)C1=O 409231579 KAQIPOCWCQAXQO-HZHRSRAPSA-N 473.504 4.499 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3Cl)n2C)cc1 409341046 CDJQEHGYXKDBKN-CQSZACIVSA-N 473.986 4.089 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1 409412423 WQFQIZUQTZWMPE-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB Nc1ccc(-c2ccc(C(=O)N3CCC[C@H](c4cncc(Oc5ccccc5)n4)C3)cn2)cn1 585262076 PFLJGWGVLAOWTB-FQEVSTJZSA-N 452.518 4.328 0 40 JIAB O=C(c1ccncn1)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643573947 SKXIYGYUXKHZAI-UHFFFAOYSA-N 485.632 4.402 0 40 JIAB CCN(CC)C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C 1888994969 IHPAHABEJDDFCZ-UXFXGWBASA-N 463.703 4.233 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 634381 HGAWUZAQNIJHCK-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)C2(C(=O)NC3CCCCC3)CCCC2)no1 800289 NNLHRSZTRSUPCR-UHFFFAOYSA-N 480.609 4.492 0 40 JIAB O=C(CSc1nnc(COc2cccc3cccnc23)n1C[C@H]1CCCO1)Nc1ccccc1F 904984 UDIQOKUWPNWIIO-GOSISDBHSA-N 493.564 4.454 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C2CCCC2)cc1 927453 ASOZJUOGGWNEKX-UHFFFAOYSA-N 472.593 4.133 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376368 UBJQWAXBCASSLR-HHHXNRCGSA-N 479.540 4.111 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2OC)C1=O 2104946 ACSMIUVCSCVFCN-BKMJKUGQSA-N 461.562 4.060 0 40 JIAB biogenic CCCc1cc(=O)oc2cc(OC(=O)[C@H](CC)NS(=O)(=O)c3ccc(C)cc3)c(Cl)cc12 2245153 VIDGEMJXQBIYMP-IBGZPJMESA-N 477.966 4.370 0 40 JIAB Cc1cc(C)n(-c2nc(SCC(=O)N3CCCC3)c3c4c(sc3n2)COC(C)(C)C4)n1 2423095 IIURVJIPGODTSA-UHFFFAOYSA-N 457.625 4.060 0 40 JIAB O=C(Nc1ccc(F)cc1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(Cl)cc1 2689650 HNAWJKKEAWAYFR-ROMGYVFFSA-N 471.897 4.272 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccc(C)cc3)c2cc1OC 2691998 XURHQYMNQXCRRV-UHFFFAOYSA-N 467.518 4.347 0 40 JIAB COc1ccc(C2=N/C(=C\c3c(C)nn(-c4ccccc4)c3N3CCCC3)C(=O)O2)cc1OC 3196398 USABERIJHUCDQK-PGMHBOJBSA-N 458.518 4.143 0 40 JIAB COc1cc(/C=C/C(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)cc(OC)c1OC 3211364 NUKCXLJWPFFAHP-MDZDMXLPSA-N 450.520 4.468 0 40 JIAB Cc1nn(-c2cccc(Cl)c2)c2sc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc12 3362983 BFWXITSXFCFBON-UHFFFAOYSA-N 483.933 4.251 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCc3ccccc3)cc2c1 6197729 BDFBRBDKORHKCF-UHFFFAOYSA-N 464.679 4.352 0 40 JIAB COc1ccc(C2=NN(c3nc(-c4cccc(O)c4)cs3)[C@](O)(C(F)(F)F)C2)c(OC)c1 8753925 MDINBFRZMJQALX-HXUWFJFHSA-N 465.453 4.398 0 40 JIAB CCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1 8855044 NMJGHYGTJFWWDM-POGFHVCPSA-N 453.535 4.042 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N1CCN(C(=O)c2cccs2)CC1 9222863 RLPVVQHJRXKBIN-UHFFFAOYSA-N 480.640 4.497 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc4ccccc34)c(=O)n2C)cc1 9282507 FQRMRFUGLHLGKO-LJQANCHMSA-N 465.557 4.194 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccccc3I)s2)c(OC)c1 9446039 JQDLXMLKJZQIRY-UHFFFAOYSA-N 467.288 4.079 0 40 JIAB Cc1csc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 9545249 VGZDJXJNOLQQEC-UHFFFAOYSA-N 460.046 4.400 0 40 JIAB Cc1onc(-c2ccccc2)c1-c1nnc(CSc2nnc(N3CCOCC3)n2CC(C)C)o1 9549129 YSJLYHCTVUNRLO-UHFFFAOYSA-N 481.582 4.076 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nnc(C(F)(F)F)n3C)cc2)cc1 9631933 OISCWPRUOLZVQW-UHFFFAOYSA-N 479.484 4.216 0 40 JIAB O=C(CSc1nnc(C[C@@H]2CCS(=O)(=O)C2)o1)c1c(-c2ccccc2)[nH]c2ccccc12 9726448 KBXMJJYYCHNSJH-HNNXBMFYSA-N 467.572 4.170 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9727816 WKIIUXKHZLQBAE-UHFFFAOYSA-N 454.504 4.052 0 40 JIAB Cc1csc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cc(=O)n12 9794757 DETPAOMDAVLESL-QGZVFWFLSA-N 474.011 4.448 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9974438 BDCZJJROEXAEFF-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 10076779 LBXCLMXEAZBONE-UHFFFAOYSA-N 451.759 4.223 0 40 JIAB COc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21 10156779 VFCCBNZJLXGCPI-UHFFFAOYSA-N 470.312 4.107 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCOC3CCCCC3)c2)cc1 10737883 CHDBUBPJZFXYKD-UHFFFAOYSA-N 460.596 4.355 0 40 JIAB Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)c3cnn(C(C)C)c3n2)cc1 11681407 OKCDGPPTIPCKBE-MRXNPFEDSA-N 498.543 4.341 0 40 JIAB CSc1ncc(C(=O)O[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)n1-c1ccc(F)cc1 12525495 XCQNBELRSAFSEQ-AWEZNQCLSA-N 467.522 4.071 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 12547512 YFVUSIRSJULZKG-SFHVURJKSA-N 460.606 4.066 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(O)c(NC(=O)CCc2ccc(Cl)cc2)c1 12548574 OUZIPFBJEKLNHW-UHFFFAOYSA-N 460.939 4.426 0 40 JIAB COc1ccc(C(=O)NC[C@H]2CCCO2)cc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 12561051 OVKKNTUPLCMZRE-JOCHJYFZSA-N 482.558 4.197 0 40 JIAB CC(C)(C)c1cc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)n(-c2ccccc2)n1 12565688 JZORJWFBVTVDNO-UHFFFAOYSA-N 460.559 4.470 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 12568992 POFVQUVTBFTYOQ-RDGATRHJSA-N 477.517 4.306 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccc(F)cc1 12585576 IRWHACDPOHERTR-VWLOTQADSA-N 484.531 4.414 0 40 JIAB COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)c(C(=O)O)c1OC 12661193 XRPQLPMHAJMQSR-CJAUYULYSA-N 474.469 4.373 0 40 JIAB biogenic COc1ccc(O)c(C(=O)c2cc(S[C@@H](C)C(=O)O)c3nc4sc(C)c(C)c4c(=O)n3c2)c1 12695482 WIDLWNXUZCZSPD-LBPRGKRZSA-N 484.555 4.036 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)c1 12733355 LKRNTJRWWKCGAP-UHFFFAOYSA-N 463.563 4.480 0 40 JIAB Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)nc(C(C)C)n1 12791139 AFOKWSSHZGCYLI-UHFFFAOYSA-N 462.925 4.092 0 40 JIAB CNC(=O)CN(C(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)c1ccccc1C(=O)NC 12890920 JKBGFHNKQCRIQM-UHFFFAOYSA-N 482.005 4.385 0 40 JIAB CCOC(=O)c1cc2cc(C(=O)NCCc3cc(OC)c(OC)cc3Br)ccc2[nH]1 12945165 NKZLNHIJBAVDSP-UHFFFAOYSA-N 475.339 4.097 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN(CC(C)C)CC(C)C)C2=O)cc1 13061599 UOLLTPLAZUTQQL-UHFFFAOYSA-N 453.583 4.071 0 40 JIAB CCOc1cc2c(cc1CNC(=O)Cn1cnc3scc(-c4cccs4)c3c1=O)O[C@H](C)C2 13113184 AFAMEWXYTHMENB-CQSZACIVSA-N 481.599 4.225 0 40 JIAB CCc1cc2c(COC(=O)c3cccc(N4C(=O)c5ccccc5C4=O)c3)cc(=O)oc2cc1O 13130400 DTOBCOMGZNREHI-UHFFFAOYSA-N 469.449 4.219 0 40 JIAB Fc1ccccc1N1CCN([C@@H](c2ccc(Cl)cc2)c2nnnn2Cc2ccccc2)CC1 13504622 QKDSYQOBMSALGF-DEOSSOPVSA-N 462.960 4.426 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)c1 13506312 SNSQNTHKRRBCAN-VWLOTQADSA-N 490.629 4.323 0 40 JIAB Cc1nn(C)cc1-c1nn(-c2nc(C3CC3)cc(C(F)(F)F)n2)c(-c2cn(C)nc2C)c1C 13643523 YTKZFODNZFDQPN-UHFFFAOYSA-N 456.476 4.285 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13682965 XAYIMCFUJBGZNJ-CYBMUJFWSA-N 463.333 4.452 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccc(Cl)cc2)c(C)c1 14414668 CSEUDODXYQVKIK-UHFFFAOYSA-N 481.058 4.387 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1cc(=O)[nH]c2ccccc12 15437316 JHPISGKHRCOWJN-UHFFFAOYSA-N 453.907 4.235 0 40 JIAB O=C(Nc1cc2c(cc1Br)OCCO2)c1nn(Cc2ccccc2)c(=O)c2ccccc12 16008935 FSXWWQJOKJYDOX-UHFFFAOYSA-N 492.329 4.231 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccccc2Br)cc1I 16097599 OAZBEOXEBCTORL-UHFFFAOYSA-N 452.111 4.163 0 40 JIAB Cc1ccc(NC(=O)Cn2nc(Cn3nnc4ccccc43)n(-c3ccccc3)c2=S)cc1 16769488 XGZZJJBIKISUSF-UHFFFAOYSA-N 455.547 4.143 0 40 JIAB C[C@H]1CCC[C@@H](N2C(=O)N[C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@@H]1C 17197364 AFJQEJOCFVFBRV-SVFFBNIWSA-N 465.394 4.070 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3cccc(C)c3C)s2)NC(=O)N[C@@H]1c1ccco1 18248095 ZKYUSCGVUSYRFH-GOSISDBHSA-N 485.591 4.455 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 19499644 TVIHPTPZWFWRBM-DEOSSOPVSA-N 489.599 4.019 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c(C)c1 19934745 KGNXWKJHLFAXLZ-GOSISDBHSA-N 493.467 4.485 0 40 JIAB CCN(c1ccc(OCC(=O)N[C@H](C)c2ccccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 19938070 BDKGIMBBSVVOMP-HXUWFJFHSA-N 482.602 4.475 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1C 20015664 NYIGBNGSPASFPF-UHFFFAOYSA-N 462.465 4.201 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl 20016242 XHHZZHLMCAVHMA-LBPRGKRZSA-N 496.994 4.046 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 20105573 ITKHPWLZCPTWBY-KKSFZXQISA-N 453.004 4.407 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1ccc(-n2ccnc2)cc1 20485739 JGNNVHTZUJNVNB-UHFFFAOYSA-N 480.977 4.037 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)c1ccc(OCc2ccccc2)cc1 22367902 PGFWQIUPXQTVIW-VWLOTQADSA-N 464.587 4.225 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccc(C)cc4)CC3)cc2)cc1 22708492 NZWCILSWDGWOSK-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 24988559 AZOLLIURXZSGJN-LBPRGKRZSA-N 475.767 4.281 0 40 JIAB COc1cccc([C@@]2(C)NC(=O)N(CC(=O)N3c4ccccc4SC[C@H]3c3ccccc3)C2=O)c1 25056643 XIXKPYUUWBMJMH-WXVAWEFUSA-N 487.581 4.342 0 40 JIAB CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 26120604 JWDQQISULWWSGZ-UHFFFAOYSA-N 489.663 4.365 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N[C@H]3CCOc4ccccc43)nc3ccccc3c2=O)cc1 27025506 PALJUFASLUJGPC-QFIPXVFZSA-N 457.555 4.426 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@@H]3CS(=O)(=O)C[C@H]32)cc1C 32640847 CSHYWAATGQAHSO-RTBURBONSA-N 465.438 4.341 0 40 JIAB CN(C)CCCNC(=O)c1cccnc1Oc1ccc(Br)cc1Br 32667841 WFXTUWHVAVDQTC-UHFFFAOYSA-N 457.166 4.080 0 40 JIAB COC(=O)c1c(C(=O)OC)c(-c2ccc(NS(=O)(=O)/C=C/c3ccccc3)cc2)n2c1CCC2 32915884 KMAQNYVLTIZAEV-JQIJEIRASA-N 480.542 4.087 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 33131346 RVWSENBOOBUSSD-UHFFFAOYSA-N 480.005 4.006 0 40 JIAB O=C1N[C@H](c2cc3ccccc3nc2Cl)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 33742063 IVOOQTBOQHTKOD-IYOUNJFTSA-N 455.845 4.054 0 40 JIAB O=C(CN1CCN(C(=O)CCc2ccc(Cl)cc2)CC1)Nc1ccccc1C(F)(F)F 35266971 ZYEDPWMOVXBWRD-UHFFFAOYSA-N 453.892 4.074 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccc(F)c3)cc2c1 35313470 XROACRNRHNKTQW-AREMUKBSSA-N 488.515 4.481 0 40 JIAB COc1ccc(CCNC(=O)N2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc1 38554035 NGRAATIMWMAXPR-UHFFFAOYSA-N 483.616 4.163 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H]1c1ccc2c(c1)OCO2 40288077 NVHRBKWBZMERNA-CLJLJLNGSA-N 467.525 4.166 0 40 JIAB COc1ccc(C(=O)N2C=NN(C)[C@]23SC(C(=O)c2ccccc2)=NN3c2ccccc2)cc1 59121253 UWROOBAQLOMDEI-VWLOTQADSA-N 471.542 4.087 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(Cl)cc3)Oc3cc(C)ccc32)cc1 64986369 KOEGFKKNAWENME-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB CCOc1cc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)ccc1OC 67261734 IWECXDPFSQCQAZ-UHFFFAOYSA-N 463.925 4.320 0 40 JIAB COc1cc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)ccc1O 96319059 SSUJVYSOEKAFBV-UHFFFAOYSA-N 458.422 4.205 0 40 JIAB COc1cc2c(cc1NC(=O)COC(=O)/C(=C\c1ccccc1)n1nnnc1C)oc1ccccc12 97664301 PTANCRNRZYAPKT-CIAFOILYSA-N 483.484 4.070 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 100537793 JXUNIDFJZVUAPU-LATRNWQMSA-N 482.330 4.024 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(CC)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 113937572 MEDIKHVKDRCTLJ-UHFFFAOYSA-N 498.601 4.499 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)cc3Cl)CC2=O)c1 139108382 UWTPLECLDUESGF-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222905319 WIJCGGQWJGSDGH-SECBINFHSA-N 469.441 4.140 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223368062 YJZMNYSUUSNMMK-GOTSBHOMSA-N 458.543 4.425 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3)C2)cc1 223657169 RLYCGYNUPRAPNV-FQEVSTJZSA-N 493.069 4.375 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)sc2c1CCCC2 223758907 TVPXXPBEIRHFQA-UHFFFAOYSA-N 482.599 4.128 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccc(C)cc2)c1 223771258 QVYFARKAUBQNRR-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c(C)c1 224197238 VYXSOLRNDZIBRO-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccco2)cc1 225390867 BFDHNVMLHNHFIM-DHIUTWEWSA-N 493.614 4.073 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 225690896 DNYDAGDQPDIHOY-UHFFFAOYSA-N 493.654 4.179 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 225745667 ALFYSJCWBXHTMN-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB C[C@H](CC(C)(C)c1ccccc1)NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O 225755549 UZFHDGUMMBKYHH-QGZVFWFLSA-N 452.567 4.384 0 40 JIAB CCOC(=O)[C@@H](c1cccc(Nc2cc(C)n[nH]2)n1)C1CCN(C(=O)C2CCCCC2)CC1 257269094 MOOBEJIOGHRCRQ-HSZRJFAPSA-N 453.587 4.322 0 40 JIAB COc1ccc(Oc2cccc([C@@H]3CN(C(=O)c4cccc(Cn5ccnc5)c4)CCO3)n2)cc1 257320262 VVZDHCYUIBTXSE-VWLOTQADSA-N 470.529 4.341 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccccc2)(CC(=O)N2CCCCC2)CC1 257324800 WQGGGBJDICOADW-UHFFFAOYSA-N 488.625 4.387 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(OCc2ccccc2)cc1 408534452 SKVNQXXZKRJMCX-UHFFFAOYSA-N 480.586 4.376 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)ccc2C)c1 408545625 LTJYCHBMOSSTSU-UHFFFAOYSA-N 477.630 4.371 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(C)cc2)ccc1Cl 408547704 LPZVKABLGHFXGG-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCOc1ccccc1NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1 408552921 SIUXPXAVSXWULI-UHFFFAOYSA-N 482.602 4.274 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccccc1)Cc1ccccc1 408626675 ZVBHTYVFDMMLPU-SFHVURJKSA-N 472.994 4.417 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@H]4C3=O)c(C)c2)CC1=O 408646692 WCJMZYPCQBNCEM-AKIFATBCSA-N 486.568 4.362 0 40 JIAB O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408673965 YBMOXRDOCAKMPR-OAHLLOKOSA-N 460.873 4.099 0 40 JIAB CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c(Br)cc1O 408931641 OJOBZUCWMNGWIW-IUXPMGMMSA-N 495.326 4.368 0 40 JIAB COc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 408977412 DFHJCHPKULZAIV-UHFFFAOYSA-N 488.993 4.229 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409124323 BKBLOIKNFWVLSI-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)NCCOC)c12 409134631 WWAFIBYDVHXZEU-HMAPJEAMSA-N 477.586 4.203 0 40 JIAB CCn1c(CNC(=O)COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1ccccc1 409171502 CJLBFMNGUZHKHT-UHFFFAOYSA-N 481.622 4.156 0 40 JIAB COCCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 409221380 PMVRTDTWAWBFDY-KGENOOAVSA-N 470.547 4.094 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc(OC)c1OC 409227666 ZMYATDPRAUGGTO-CAOOACKPSA-N 480.901 4.180 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)sc2c1CCCC2 409408174 JBAYEMNGLYXEMR-ZDUSSCGKSA-N 485.027 4.250 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(F)c3)CCO2)C1=O 643557360 VHPBNZHIANNLIC-MUUNZHRXSA-N 482.596 4.471 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)CC[C@H]3CCCO3)Cc3ccccc31)N2CC 643578249 UCABYDDNTZTMON-TZRRMPRUSA-N 455.643 4.364 0 40 JIAB COc1cccc(CN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)O)c1OC 2037854346 XNRLSYIFBCHTJT-UHFFFAOYSA-N 453.466 4.149 0 40 JIAB CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O 658338 JWVFKULEDOKKGT-UHFFFAOYSA-N 482.558 4.171 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 923311 PGMUEWTZAJPIEQ-QFIPXVFZSA-N 454.592 4.132 0 40 JIAB Cc1nc(N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c2c3c(sc2n1)CCCC3 1017553 DLKDBNAWQYKASD-UHFFFAOYSA-N 456.637 4.006 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4ccc(C)o4)c(=O)n31)c1ccccc1CC2 1406861 HMZNNJUXEDSBFV-LWUPDDLQSA-N 454.551 4.229 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1 2636541 MPGFZFUEXXGTDC-UHFFFAOYSA-N 450.589 4.178 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)nc1C 3215659 RIYWAZVGGZSNEW-CQSZACIVSA-N 485.587 4.020 0 40 JIAB O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 3235279 VKGBJOQSZDFVGU-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccc(C(F)(F)F)c4)ccc3NC(=O)[C@@H]2C1)c1ccncc1 4222214 OBEBYDIFYMRVIE-UGKGYDQZSA-N 494.473 4.123 0 40 JIAB biogenic,in-vitro COc1cc2cc([C@H](c3nnnn3C3CCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC 8586417 NBOKFGRVUHMWFU-HSZRJFAPSA-N 466.586 4.001 0 40 JIAB COc1ccc(-c2nc(SCC(=O)NC[C@@H]3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1OC 8594975 MZTRPLOJNNBBDU-IBGZPJMESA-N 467.591 4.457 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(C)cc3)[C@@H](c3cccs3)C2)c1 8684748 PFMJMKIGDGEERT-OAQYLSRUSA-N 489.644 4.358 0 40 JIAB COc1ccc(CNC(=O)Cn2nc(-c3cc(C)ccc3C)c3ccccc3c2=O)cc1OC 8750658 ZNZBEPHHUGHFDF-UHFFFAOYSA-N 457.530 4.014 0 40 JIAB CCOc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)ccc1O 8884599 DRUYVZHFGOZXAN-NSHDSACASA-N 455.294 4.026 0 40 JIAB CCCCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCOCC 8915553 UKJPWRYUTFKUFV-MHZLTWQESA-N 460.530 4.066 0 40 JIAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc21 9167833 MSFOFAINCWIZQN-UHFFFAOYSA-N 452.960 4.311 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(SCC(=O)c4ccc(NS(C)(=O)=O)cc4)o3)cc2C1 9223802 CJBDFKOZOBWLMJ-GFCCVEGCSA-N 463.606 4.269 0 40 JIAB CCOc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)NCc2ccccc2)cc1 9238456 GJAXJCJRWKSWMP-DHIUTWEWSA-N 471.586 4.419 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O 9354360 JEUMWIFVXGDEJX-HUUCEWRRSA-N 457.983 4.155 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCCCC1 9356136 AYIGIIKFYUWSQC-UHFFFAOYSA-N 495.601 4.335 0 40 JIAB Cn1c(-c2ccccc2)c(C(=O)CSc2nnc(C[C@H]3CCS(=O)(=O)C3)o2)c2ccccc21 9415067 MZOAFKVOPVNYDR-MRXNPFEDSA-N 481.599 4.181 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)n1 9453919 KMFUGNYTCZXKLB-SFHVURJKSA-N 456.568 4.393 0 40 JIAB CCCn1nc(C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)c2ccccc2c1=O 9454625 DGTVRTHYMRMHGY-UHFFFAOYSA-N 476.558 4.110 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1 9517681 GMWMGZPCJCTFAO-UHFFFAOYSA-N 452.927 4.158 0 40 JIAB Cc1ccc(C)c(CN2C(=O)[C@@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)c1 9614486 USRYOFHRJWIGSN-XMMPIXPASA-N 465.347 4.468 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)CSc3nnc(-c4cccs4)n3C3CC3)ccc21 9812359 PNYBBGBGAXXEKS-UHFFFAOYSA-N 474.633 4.029 0 40 JIAB CCOc1cc(C(=O)N(c2ccc(Cl)cc2)[C@@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC 9833751 ZNFBCZDIURFAAU-LJQANCHMSA-N 479.982 4.494 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3cc(C)ccc32)cc1 9856981 QUKNXINDCBWDGY-UHFFFAOYSA-N 490.581 4.407 0 40 JIAB COc1cc(C(=O)N[C@H](C(=O)Nc2ccc(Br)c(C)c2)C(C)C)cc(OC)c1OC 9963721 ZKKIGORCLSMVRC-IBGZPJMESA-N 479.371 4.176 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C2)cc1C 9974534 KROFGZVXUIFPCM-HNNXBMFYSA-N 456.486 4.062 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1 9974769 ZEHWMJZGCVFHTN-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1 10220719 RRRAUZZICLDABY-UHFFFAOYSA-N 492.557 4.281 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 10977629 MDWXABKBYBYYQX-MRXNPFEDSA-N 450.988 4.017 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2NS(C)(=O)=O)cc1OC 12521360 FDLCWJRMKQXRMC-UHFFFAOYSA-N 492.557 4.180 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)CCc1ccccc1 12802562 YFSKZYSDIPBTFC-UZLBHIALSA-N 463.441 4.438 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H](c2ccccc2)C(C)C)c1 12807224 JOMFYNLFRBTFFP-IBGZPJMESA-N 453.402 4.263 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12976229 WKKPPICWQJTCQU-KRWDZBQOSA-N 468.541 4.244 0 40 JIAB Cc1ccc(C(=O)CCC(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1C 12979090 TWOZUFPLEUDXCS-UHFFFAOYSA-N 475.511 4.068 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4)o3)CC2)c1C 13022339 IMYBAGSIGDZDMX-UHFFFAOYSA-N 481.618 4.041 0 40 JIAB C[C@H](NC(=O)c1cc(S(N)(=O)=O)ccc1Br)c1ccc(-c2ccccc2)cc1 13039316 MDLNPSBCRUBLKV-AWEZNQCLSA-N 459.365 4.255 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(Br)ccc21 13043642 PYLZZUKEROSVGY-XDOYNYLZSA-N 494.436 4.011 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN[C@@H](C)c2cccc(C(F)(F)F)c2)c1 13068921 MNDRIYOEALENQP-HNNXBMFYSA-N 457.518 4.025 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)N(C)Cc4ccc5c(c4)OCCO5)o3)cc2C1 13128136 QFJPZCYZCBDVFF-AWEZNQCLSA-N 471.604 4.445 0 40 JIAB COc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4nc(C(C)C)sc4n3)c2)c1 13368036 FMXCQFLCNWDHCV-UHFFFAOYSA-N 450.520 4.114 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CNC(=O)c1ccco1 13506876 WQINYEIGUJEAGV-SANMLTNESA-N 491.563 4.286 0 40 JIAB COc1cccc(NC(=O)c2ccccc2N(C)C(=O)CCC(=O)NCc2ccc(C)cc2)c1 14111643 YUWQVBPSSODZLP-UHFFFAOYSA-N 459.546 4.315 0 40 JIAB CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)cc1 14276676 UZSUXSOMQGCZMZ-UHFFFAOYSA-N 482.650 4.153 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 14277035 BDVWXEIZVDABQE-UHFFFAOYSA-N 498.992 4.031 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 15611018 WVNCLZWEGIANQF-SANMLTNESA-N 489.597 4.410 0 40 JIAB O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 16101744 YZUZMNYXFJBHHP-UHFFFAOYSA-N 462.496 4.369 0 40 JIAB O=C(Nc1cccc(Cl)c1)OC[C@H](CN1CCOCC1)OC(=O)Nc1cccc(Cl)c1 17302549 UOLPXEQDKPJHKI-IBGZPJMESA-N 468.337 4.491 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20111110 LYNKLFKEWMQIIB-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB COc1cccc(NC(=O)c2cc(OC)c(OC)cc2N(Cc2ccccc2F)S(C)(=O)=O)c1 22254490 LWGLZJWOQWYVEX-UHFFFAOYSA-N 488.537 4.070 0 40 JIAB NC(=O)CSc1ccccc1NC(=O)CN1CCC(c2nc3cc(Cl)ccc3s2)CC1 25035223 WEEZANWGJYAUNT-UHFFFAOYSA-N 475.039 4.345 0 40 JIAB O=C(CNS(=O)(=O)c1ccc2ccccc2c1)N1CCC(c2nc3ccccc3s2)CC1 25050059 PDZFSYKKJYYWHE-UHFFFAOYSA-N 465.600 4.134 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)CN3C(=O)CC4(CCCC4)C3=O)sc3c2CCCC3)cc1 32810081 JISJFPHWWWEFMX-UHFFFAOYSA-N 495.601 4.146 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1ccc(C)c(OCc2cc(=O)n3ccccc3n2)c1 33067812 DHFBJNBZPXJHQT-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB CCCn1c(SCC(=O)NCc2cccc(OC)c2)nc2c(-c3ccccc3)cn(C)c2c1=O 33273889 WYTMQSTVAQKJPV-UHFFFAOYSA-N 476.602 4.229 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)Cc2ccccc2)c1 33552051 QRKRQQAOPIVORY-UHFFFAOYSA-N 486.615 4.255 0 40 JIAB O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1 33710477 KKFVOICYZUUNNA-UHFFFAOYSA-N 489.347 4.273 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCCc3ccccc32)c1 34870654 NLPXCHAZOSTEIH-UHFFFAOYSA-N 498.988 4.301 0 40 JIAB CCOc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccc(OC)cc2)cc1 35372969 GFGNQGSHOJMRIK-UHFFFAOYSA-N 466.607 4.089 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 38752109 SYOUOKXPBVNWPB-GOSISDBHSA-N 493.467 4.128 0 40 JIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1 40069006 PNLAJKHEUCSXGG-CQSZACIVSA-N 453.283 4.062 0 40 JIAB O=C1C[C@H](C(=O)Nc2cc(Cl)ccc2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399764 COHKCIKQRBPNPB-LBPRGKRZSA-N 462.268 4.024 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc2)cc1 44848033 VJMPSPGRBPXTPH-UHFFFAOYSA-N 468.575 4.238 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1-c1nn2c(C)nnc2s1 57313086 BYLSEMUYVMLCKL-UHFFFAOYSA-N 458.341 4.493 0 40 JIAB CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(Cl)cc4)c3N)c(C)o2)cc1OC 65113653 CMCIRFZZTLIQAA-UHFFFAOYSA-N 482.928 4.185 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1OC 69415526 CHWLZLIWXVXOED-JOCHJYFZSA-N 458.002 4.111 0 40 JIAB COC(=O)c1cnn2c1NC(C)=C(C(=O)Nc1ccccc1OC)[C@H]2c1ccc(Cl)cc1 72332729 QFIATLRXHMRPRD-HXUWFJFHSA-N 452.898 4.259 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3cccc(C)c3)C2)c1 79112591 XKHNBTKRAPYLQG-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB C[C@H](CSc1ccc(F)cc1)Cn1c(Sc2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C 96306462 APOBHVWAEOASHS-ZDUSSCGKSA-N 474.558 4.281 0 40 JIAB COc1cc(C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc(OC)c1OC 101442958 QDTNTLABWIVIIS-CFYSCFQDSA-N 467.356 4.172 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)c2ccccc2)cc1OC 113935989 PIEUHTWYZKJEIE-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CC(C)C[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(C(C)C)cc1 136543854 YCDKZAIVFGSKQG-WPYKKVEZSA-N 464.610 4.154 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1OC 216478471 QUZXRQKPELUWTM-HNNXBMFYSA-N 466.987 4.023 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 222800271 UALUSDBHRYXOGE-INIZCTEOSA-N 456.659 4.086 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 222882951 AJYUJOUBNLKFLF-DEOSSOPVSA-N 456.583 4.195 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223065004 FUHORBOWYLOGRP-SJORKVTESA-N 462.974 4.068 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1C(C)C 223287391 SIFXXTOCQMMONM-SFHVURJKSA-N 462.612 4.087 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)[C@@H](C)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223801736 MJTRTGJLYMXEED-OAHLLOKOSA-N 473.422 4.467 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)c1 224061101 IVCQTJLXEOBALQ-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB O=C(C1CC1)N1CCc2cc(S(=O)(=O)N[C@@H]3CC4(CCCCC4)Oc4ccccc43)ccc21 224730117 SLRDOYVZFMIZND-JOCHJYFZSA-N 466.603 4.491 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1cc(Cl)ccc1Cl 224865531 DLIATXQVQSMPFW-UHFFFAOYSA-N 457.257 4.297 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 224870187 DIPJHUHFVCBTQB-HXUWFJFHSA-N 478.448 4.180 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl 224952002 QEZVTZCIKTUZDW-FCHUYYIVSA-N 479.997 4.242 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Br)c(C)c1 225381193 YVLNWAIASAWZQL-QFIPXVFZSA-N 491.426 4.479 0 40 JIAB COc1cccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1 225540285 LVIHLINEDVDRPG-UHFFFAOYSA-N 489.034 4.084 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccc(Cl)c(Cl)c2)[C@@H](C)C(=O)NC(C)C)c1 225626113 OVWHECUGBHDYAG-HNNXBMFYSA-N 483.392 4.331 0 40 JIAB CN(c1ccc(CC(=O)Nc2ccc(Br)cc2)cc1)S(=O)(=O)c1ccccc1 225980842 NFFXBQXUFXLVPS-UHFFFAOYSA-N 459.365 4.455 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 226400040 ZTDVDZJDXPJTNP-SYNBWIPHSA-N 462.933 4.006 0 40 JIAB CC/C(C)=C/C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@H](O)[C@@H]1O 252680012 UQUYXFBISSCISA-HGNHMQHDSA-N 464.643 4.225 0 40 JIAB biogenic,in-vitro CC1=C[C@H]([C@@H]2CC(=O)N([C@@H]3CCCC[C@@H]3C)C2=O)C[C@@H]2C(=O)N([C@@H]3CCCC[C@H]3C)C(=O)[C@@H]12 253572770 QOTXYCRNMAITGE-MBUHGVCGSA-N 454.611 4.086 0 40 JIAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccc(OC(F)(F)F)cc2)C1 257234087 GRZZIIGRMLDQPG-OAQYLSRUSA-N 470.875 4.415 0 40 JIAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc2c(c1)OCO2)[C@@H](C)c1ccccc1 257238743 HMJARXPEZYQNID-KRWDZBQOSA-N 463.486 4.291 0 40 JIAB CC[C@@H](C)CN1CCC[C@@](COc2ccc(Cl)c(C)c2)(CC(=O)N2CCN(C)CC2)C1 257253522 JZHAKTXKRIACPR-CJFMBICVSA-N 450.067 4.320 0 40 JIAB COc1cc(C(=O)N2CCC[C@H](Cc3cn4ccnc4cn3)CC2)ccc1OCc1ccccn1 257278486 OCLNWUXAQLRKGW-FQEVSTJZSA-N 471.561 4.197 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)c1cncc(-c2cncnc2)c1 257281313 OOORPGQSSXHYAO-PFBJBMPXSA-N 469.589 4.156 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3cccc4c3OCCO4)C[C@H]21 257303030 SFMRBYBPGXMYDC-IGJIQGLHSA-N 493.556 4.226 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC(Cc3ccc4ncccc4c3)CC2)c1 257316827 VHEKVYINOPOLFC-UHFFFAOYSA-N 457.574 4.331 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 260892815 DSMZPLKKHMZBAS-XUZZJYLKSA-N 458.624 4.308 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1ccccc1F 408595843 VFIJJYZMOZEOQA-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB CN(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl 408620921 KKEMSZJKCVKGIE-UHFFFAOYSA-N 485.005 4.124 0 40 JIAB COC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)ccc1Cl 408703900 VKQHAUQLOWPPGV-UHFFFAOYSA-N 464.971 4.108 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O[C@H](C)CC)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 408823389 FCBJXQPJQVNTRP-OUCNJZOKSA-N 490.625 4.284 0 40 JIAB COCCNC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 409143870 NXJFMPZYPPCFAX-NDENLUEZSA-N 469.950 4.298 0 40 JIAB CN1CCN(c2ccc(NC(=O)[C@@H](Cc3cn(C)c4ccccc34)NC(=O)OC(C)(C)C)cc2)CC1 575443151 JQNYJNPPIFBOTN-XMMPIXPASA-N 491.636 4.005 0 40 JIAB CCSc1nnc2c(n1)O[C@H](c1ccc(C(=O)OC)cc1)N(C(=O)CC)c1ccccc1-2 684625 RKMDGGSFHCHKTR-OAQYLSRUSA-N 450.520 4.271 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c(OC)c1 932214 QNDMFYYRIWTAGG-UHFFFAOYSA-N 473.558 4.235 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2F)cc1 933147 ZXUHUZVYZKQDRD-IBGZPJMESA-N 490.622 4.294 0 40 JIAB CCCc1nc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)c2c3c(sc2n1)CCCC3 1377035 BCIHKRLGFKDXFZ-UHFFFAOYSA-N 450.608 4.494 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1)N1C(=O)c2ccccc2C1=O 1917088 FXUFQSVCHAUQHC-SFHVURJKSA-N 463.317 4.186 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C 2157642 ZUQUGOLIFWHCDY-HXUWFJFHSA-N 467.905 4.472 0 40 JIAB biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 8723204 CQZGOOOQXQDCPP-UHFFFAOYSA-N 490.632 4.250 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)NCCc1cccs1 8724665 NHBYQQHWZGXRFK-UHFFFAOYSA-N 457.527 4.176 0 40 JIAB COc1ccc([C@@H](CC(=O)O)NC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c2ccccc12 8878355 QQBTVHISLTXTGC-LJQANCHMSA-N 493.512 4.009 0 40 JIAB biogenic NC(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 8879856 HJWUEJZHTMFFLJ-UHFFFAOYSA-N 463.603 4.215 0 40 JIAB CCc1nnc(NC(=O)[C@@H]2CCC(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(OC)cc2)s1 8900232 KSDXELWKAOYABA-DENIHFKCSA-N 466.563 4.241 0 40 JIAB Cc1ccc(S(=O)(=O)NCCCCCC(=O)Oc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1 8952206 JAHPYGGQJJQIKG-UHFFFAOYSA-N 483.586 4.425 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C[C@H]1CCCO1)C(=O)CCC(=O)Nc1ccccn1 8994971 NYUCDRWQOGOVFW-GJZUVCINSA-N 494.636 4.162 0 40 JIAB COc1cc(NC(=O)[C@H]2CC(=O)N(C3CCCCC3)C2)c(OC)cc1NC(=O)c1ccccc1 9095372 BPMMFUKKVHFBLU-SFHVURJKSA-N 465.550 4.076 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1=O 9236398 SVOATNNRCXMBHU-INIZCTEOSA-N 451.910 4.163 0 40 JIAB Cc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1S(=O)(=O)c1ccc(F)cc1 9380788 JHIULNHZMTUQTC-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2OC)n1Cc1ccco1 9442770 OGHSMUPMMGZRIW-UHFFFAOYSA-N 478.530 4.112 0 40 JIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2cccs2)n1C1CC1 9535283 KHDMNZQIIMUGQR-MRXNPFEDSA-N 456.593 4.122 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NC(=O)C(=O)Nc4ccccc4Cl)cc32)cc1 9739210 MKLGWWBAXVQDBU-UHFFFAOYSA-N 483.977 4.367 0 40 JIAB COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1 9765703 HTRCIJNPIJQDHK-UHFFFAOYSA-N 483.571 4.056 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCC[C@@H]1c1nc2ccccc2s1 9819683 OUDKTCCRANDTSB-QGZVFWFLSA-N 461.634 4.122 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)N2CCC(Cc3ccccc3)CC2)ccc1N1CCCC1 10009913 WZMNTDMLTRTXAV-UHFFFAOYSA-N 469.651 4.070 0 40 JIAB COc1ccc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)cc1OC 10355079 PKYMIOFXDKUMLD-HSZRJFAPSA-N 494.573 4.357 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C 11769737 WIMRZUZNQAFZGV-UHFFFAOYSA-N 481.618 4.292 0 40 JIAB COc1ccc([C@H]2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OC 12361699 BOJQUQZJFJGTQN-NRFANRHFSA-N 466.481 4.318 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3c(S(=O)(=O)c4ccc(Cl)cc4)csc32)cc(OC)c1O 12418390 PFICBFGAEZGGOB-CQSZACIVSA-N 479.963 4.431 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)N(C)Cc3ccc(SC)cc3)c2)cc1 12526311 NRJUWQZVRRTZMA-UHFFFAOYSA-N 456.589 4.490 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NC(=O)NC12CC3CC(CC(C3)C1)C2 12692478 RTNVPVFDUORXIJ-UHFFFAOYSA-N 451.552 4.105 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@H]3C)nc3ccccc32)cc1 12736304 SELHDEMNNTUZMY-QGZVFWFLSA-N 492.626 4.051 0 40 JIAB C[C@H](Sc1nnc(NCc2ccco2)s1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2 12775721 HRWAGAFYFWLVCR-PXRHCINRSA-N 461.613 4.018 0 40 JIAB CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12 12887852 QRKHJFAPDSIYQQ-GNKBHMEESA-N 486.616 4.085 0 40 JIAB biogenic CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CCS(=O)(=O)c1ccc(Cl)cc1 12908359 ZIDUCJVUAWYXFS-UHFFFAOYSA-N 476.904 4.010 0 40 JIAB O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1 12981613 GGYXNXJDMOSIBI-UHFFFAOYSA-N 493.368 4.495 0 40 JIAB CCOc1ccc([C@@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)C(C)C)cc1OCC 13000190 BZYZYROTEPHSBH-XXBNENTESA-N 494.679 4.460 0 40 JIAB CCN1CCN(c2cc3nc(C)n(Cc4ccccc4)c(=O)c3cc2NC(=O)c2ccccc2F)CC1 13150755 WOPJLGVIKBDAJE-UHFFFAOYSA-N 499.590 4.287 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(NC(=O)C3CCCCC3)c2)nnc1-c1ccncc1 13502046 XZJVKDXWYOPSFY-UHFFFAOYSA-N 450.568 4.127 0 40 JIAB Cc1csc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)c2ccc(F)c(Cl)c2)n1 13505654 ZMJMYOWULKLZCU-UHFFFAOYSA-N 466.966 4.055 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506074 HABIEBPQAZGKLP-QHCPKHFHSA-N 465.575 4.213 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2ccco2)c1 13507622 DCLMORCBRSHVBC-RUZDIDTESA-N 477.561 4.443 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccncc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 13561818 AJQDAXAUCJWRHU-VWLOTQADSA-N 456.525 4.143 0 40 JIAB COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 13758573 PLTMZYFNWVYZGZ-LRSLUSHPSA-N 473.508 4.028 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1C 14155793 NQBUPEFNCBTARD-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB Cc1cc(C(=O)CSc2nnc(CCC(N)=O)n2C[C@@H]2CCCO2)c(C)n1CCC1=CCCCC1 14245089 SCZQGACDCQTIRW-NRFANRHFSA-N 499.681 4.159 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 14357096 RRVMNDZQCVCGQG-SFHVURJKSA-N 456.539 4.215 0 40 JIAB CN(C(=O)c1ccccc1C(=O)OCC(=O)N(Cc1ccccc1F)C1CC1)c1ccccc1 14640581 CAQYOOLNDLSTLX-UHFFFAOYSA-N 460.505 4.450 0 40 JIAB CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 15279981 SEEHWAXASHFECU-HNNXBMFYSA-N 497.038 4.421 0 40 JIAB Cc1cc(OC[C@H](O)CN2C(=O)N[C@](C)(c3ccc(F)c(F)c3)C2=O)c(C(C)C)cc1Cl 15506004 GKQTYXRBWPLSIE-IQMFZBJNSA-N 466.912 4.257 0 40 JIAB Cc1ccc(-n2c(SCc3ccc(C(N)=O)cc3[N+](=O)[O-])nc3ccccc3c2=O)cc1C 15513053 SSSKHDAVIIKBAF-UHFFFAOYSA-N 460.515 4.302 0 40 JIAB Cc1cc(C)cc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c1 16268953 BWZZORMPYJUNRU-UHFFFAOYSA-N 459.896 4.350 0 40 JIAB COc1cccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)c1 16992795 OHHREBFENSHQKR-LJQANCHMSA-N 494.548 4.166 0 40 JIAB Cc1ccc(CNC(=O)Cn2cc(S(=O)(=O)Cc3ccc(F)cc3)c3ccccc32)cc1 17041588 HPHCVJSTCWZXAR-UHFFFAOYSA-N 450.535 4.379 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3ON2c2ccccc2C)c(OC)c1 18158855 KQPPGDLDKQTQST-SDHSZQHLSA-N 458.514 4.372 0 40 JIAB CCCOc1ccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1OCC 18233057 OAUPZZXMQUFQLE-UHFFFAOYSA-N 454.523 4.094 0 40 JIAB CCN1CCN([C@H](CNC(=O)c2cc(-c3ccc(Br)cc3)on2)c2ccccc2)CC1 19796749 MVCYETIHHVNOIA-JOCHJYFZSA-N 483.410 4.213 0 40 JIAB O=C(Nc1ccc(Br)c(Cl)c1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 19868507 SCFKTHVJZDXLIV-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O)c1ccc(OC)cc1 20453149 PWWWIQAWCCVDQF-SCLBCKFNSA-N 459.395 4.424 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCN(Cc1ccccc1)C2 23153733 WABRQRMXJWOSTH-UHFFFAOYSA-N 496.585 4.371 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)cc1OC 25616449 GBFMRWGJKFMCCT-QGZVFWFLSA-N 467.591 4.487 0 40 JIAB CCCCCCn1c(SCC(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)nc2ccccc21 29006471 URJAEKHRKHJQTL-GOSISDBHSA-N 489.667 4.212 0 40 JIAB CCN(Cc1nnc(SCC(=O)Nc2ccc(OC)c(OC)c2)o1)c1ccc(Cl)cc1 32611972 XWRXABQOSAVVHE-UHFFFAOYSA-N 462.959 4.498 0 40 JIAB COC(=O)c1occc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC 32848719 CTZLULDFIASTAY-ZJSXRUAMSA-N 493.512 4.311 0 40 JIAB CCc1cccc(-n2c(SCCC(=O)N[C@@H](C)c3ccccc3)nnc2N2CCOCC2)c1 32871217 KXNOUSSNXLLPPS-IBGZPJMESA-N 465.623 4.026 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 32911147 JAMRDWOZVADWHZ-IBGZPJMESA-N 466.559 4.429 0 40 JIAB CCn1c(=O)c(C)nc2cc(C(=O)Nc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)ccc21 32913571 BMZLHNAGZQFURE-UHFFFAOYSA-N 495.627 4.295 0 40 JIAB COc1ccc(NC(=O)c2nc(-c3ccccc3)cc3c2nc(C)n3[C@@H]2CCS(=O)(=O)C2)cc1 35682961 YLZZALVRVQAIED-LJQANCHMSA-N 476.558 4.027 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCC(=O)Nc1ccc(Br)cc1)CC3 36370035 APMBPVJKJNHATJ-UHFFFAOYSA-N 456.340 4.243 0 40 JIAB biogenic O=C(Nc1cccc(C(=O)N2CCC(CN3C(=O)c4ccccc4C3=O)CC2)c1)c1ccc(F)cc1 40150275 OVEYGJJNFSAMCE-UHFFFAOYSA-N 485.515 4.226 0 40 JIAB CCOC(=O)N[C@@H](CNC(=O)c1c(C)nn(-c2ccc(Br)cc2)c1C)CC(C)C 40154904 NCNDNYIEAJZCQD-QGZVFWFLSA-N 465.392 4.142 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccc(CN2CCCC2)cc1 44857238 VNYBNWBINGIURV-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2ccccc2F)cn3C2CC2)CC1 51364286 YMSYSTRXHLDGJK-UHFFFAOYSA-N 467.516 4.114 0 40 JIAB O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 58140731 AQQBYVOJNDGTFP-VWLOTQADSA-N 472.614 4.450 0 40 JIAB O=C1c2ccccc2[C@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 71922023 MJOZLYOYPVAYIH-QFIPXVFZSA-N 457.287 4.256 0 40 JIAB COc1c(C(F)(F)F)c(I)nc(I)c1C(F)(F)F 91252412 CRYJTTJPOJWFKT-UHFFFAOYSA-N 496.914 4.337 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102766833 FJIVOAWQTRMBDA-TZBSWOFLSA-N 474.513 4.072 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1NC(=O)C(C)C 222601103 QMHCRAPTEHRZMK-UHFFFAOYSA-N 490.388 4.408 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)cc1 222921504 GLTNJRGKFXWHLH-CQSZACIVSA-N 453.764 4.035 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(OC)cc1 223188053 DKDGSDPIAVHTHZ-DLBZAZTESA-N 461.400 4.332 0 40 JIAB CCCSc1nnc(NC(=O)[C@H](CC)N(c2cc(Cl)ccc2C)S(C)(=O)=O)s1 223918698 SYCHQBOCHUBVCT-ZDUSSCGKSA-N 463.050 4.185 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)c1 224326884 DXEKHTCCYVUVDE-BWAHOGKJSA-N 459.615 4.392 0 40 JIAB CC(C)(C)CC(C)(C)NC(=O)c1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224817357 GAGPJEMBAKOTOT-UHFFFAOYSA-N 474.623 4.369 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1cccn1C(C)C 225671041 OEEHZQLKOCUOQC-RPWUZVMVSA-N 463.607 4.474 0 40 JIAB COc1ccc(CN2CCC[C@H](c3cc(N(C)C)nc(-c4cccnc4)n3)C2)cc1CN(C)C 257234130 GSGXCBFMTCPJLO-QFIPXVFZSA-N 460.626 4.054 0 40 JIAB CC(C)CS(=O)(=O)N1CC(C)(C)CC2(CCN(CC(=O)Nc3ccc(Cl)cc3)CC2)C1 257268417 MLPYSGAKGNPZMO-UHFFFAOYSA-N 470.079 4.078 0 40 JIAB CC[C@@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O 260741023 CZSCDQSXBYZFSN-VXKWHMMOSA-N 474.623 4.439 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cccc3C(C)C)C2)cc1OC 408553815 QQJHHYBQIKLWLM-GOSISDBHSA-N 460.596 4.175 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3C(F)(F)F)C2)cc1 408598024 YWTHXJGQMVUJCD-CYBMUJFWSA-N 476.904 4.407 0 40 JIAB O=C(NC1CC1)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cc(Cl)ccc21 408601929 CJQKYLNLXIIHGC-UHFFFAOYSA-N 465.724 4.203 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(C)c(C(=O)N3CCCCC3)c2)c(OC)cc1Cl 408635434 BDJMAIMRIXLCBQ-UHFFFAOYSA-N 452.960 4.093 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 408664174 YXHYMIXGLIQJHM-IRXDYDNUSA-N 459.329 4.409 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)C2CCCCC2)cc1OC 409003091 DFMHBBWSKCCZSQ-UHFFFAOYSA-N 460.596 4.283 0 40 JIAB Cc1cc(C)c(NC(=O)COc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c(C)c1 409246939 LKDHUBZNMLAGLN-UHFFFAOYSA-N 452.576 4.150 0 40 JIAB O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)NCCCc1ccco1 524729733 HCLPJKPRDZTIRO-SFHVURJKSA-N 461.470 4.091 0 40 JIAB biogenic Cc1cc(C)cc(C(=O)NC[C@@H]2CC[C@H]3CN(C(=O)c4cccnc4)c4ccccc4CN23)c1 585110140 NNEPZJMCUBGOSU-DQEYMECFSA-N 454.574 4.122 0 40 JIAB Cc1cnn(CCCOc2cccc(CN3CCC(O)(COc4ccc(F)cc4)CC3)c2)c1 585273300 ZDYVJTHNNIOLAE-UHFFFAOYSA-N 453.558 4.206 0 40 JIAB Cc1cnc(Nc2cccc([C@@H]3CN(S(=O)(=O)c4ccccc4Cl)CCO3)n2)s1 643550859 PTRFXCOOCFGASK-INIZCTEOSA-N 450.973 4.006 0 40 JIAB CC(C)CCN1CC(=O)NCCCCCOc2cccc(C(=O)NCc3cc(F)cc(F)c3)c2C1 643571088 WFYISHLJZYMBJG-UHFFFAOYSA-N 487.591 4.422 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccc(Cl)cc1)CC2 1549168428 WIDDPQXWWGYAQW-QHCPKHFHSA-N 480.008 4.195 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1nc[nH]c1C(=O)Nc1ccc(Br)cc1 845427 PNNKLQNTZJVMKZ-UHFFFAOYSA-N 464.117 4.439 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2Cc2ccccc2)s1 899523 DZPWQAKXUMFXFS-UHFFFAOYSA-N 480.619 4.359 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1cccc2ccccc12 941716 IBFMLFHLNODQMH-VWLOTQADSA-N 478.504 4.229 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ncnc4c(-c5ccc(Cl)cc5)nsc34)CC2)cc1 1370883 GGCCMMSSYPFUQO-UHFFFAOYSA-N 465.966 4.378 0 40 JIAB Cc1nc(N2CCN(C(=O)c3ccc4c(c3)nc(C)n4C)CC2)c2c3c(sc2n1)C[C@@H](C)CC3 1372073 HOLAEUJDCSCFDT-HNNXBMFYSA-N 474.634 4.282 0 40 JIAB COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)cc1 2150495 UGSCFZMIWBFQAK-LBNVMWSVSA-N 493.563 4.148 0 40 JIAB biogenic COc1ccc(CCn2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)cc1OC 2369250 JHTOKRRCQQZKIJ-UHFFFAOYSA-N 499.546 4.496 0 40 JIAB O=C(NCCCn1cc(Br)cn1)c1cc(Br)c(Br)s1 2778086 PMXPTJUPEBJNEZ-UHFFFAOYSA-N 472.000 4.052 0 40 JIAB CCSc1nnc(C(F)(F)F)n1NC(=O)c1cc(Br)ccc1OC(F)F 2792705 DODKECMOBLPNHU-UHFFFAOYSA-N 461.210 4.157 0 40 JIAB COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1ccc(F)c(Br)c1 2796739 NMEHVXLKMZRXNR-UHFFFAOYSA-N 490.325 4.310 0 40 JIAB Fc1ccc(Br)cc1[C@@H]1C[C@H](c2ccc(Br)cc2)Nc2nnnn21 2914762 JMDLWECQICIRLD-CABCVRRESA-N 453.113 4.484 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1Cl 3220139 UGWAIDACHIHNDY-UHFFFAOYSA-N 486.883 4.301 0 40 JIAB O=C(OCC(=O)N1CCCc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 3263088 QWDBVKYGSPXREL-UHFFFAOYSA-N 491.009 4.041 0 40 JIAB CCOc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)sc2c1 3327617 XZZYELLCOUQJDG-UHFFFAOYSA-N 479.649 4.456 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c1)OCO2 3330858 YJKZCXSDIVTQRY-OAHLLOKOSA-N 478.526 4.010 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccncc3)n2C)sc2c1CC[C@@H](C)C2 3379112 PIHXPTVQRKIIQT-ZIAGYGMSSA-N 485.635 4.359 0 40 JIAB COc1cc(/C=c2\sc3nnc(-c4cccc(C)c4)n3c2=O)ccc1OCc1ccccc1 3651612 RLARSCBFUSTJDM-HAHDFKILSA-N 455.539 4.262 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 8584081 FRHOJUQTGUZAIY-XUZZJYLKSA-N 476.625 4.138 0 40 JIAB CCCOc1c(Br)cc(C(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2F)cc1OC 8718496 PICGIAQNKGUUHG-UHFFFAOYSA-N 489.288 4.375 0 40 JIAB C[C@H](NCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1cccs1 8734744 KBFFNCBUPDFVIP-HNNXBMFYSA-N 456.033 4.256 0 40 JIAB COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccc(Cl)cc2)cc1OC 8843613 FPPVOXNDKUUDCA-SFHVURJKSA-N 480.746 4.386 0 40 JIAB Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc2c(c1)OCCO2 9096193 QRFDGHOXDZUGAJ-UHFFFAOYSA-N 450.442 4.003 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccc(OC)cc1)S2 9239502 KWTQXRRSWPVMFI-LEWJYISDSA-N 453.568 4.036 0 40 JIAB C[C@H]1C[C@H](C)CN(C(=S)SCC(=O)Nc2ncc3c(n2)C[C@H](c2ccccc2)CC3=O)C1 9281558 IJLJBGRTNQEFOG-BQFCYCMXSA-N 468.648 4.324 0 40 JIAB COc1ccc(OC)c([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1 9382166 FNMMLVKRAYTFQD-HSZRJFAPSA-N 479.558 4.067 0 40 JIAB Cn1c(=O)c2c(SCc3ccc(C(F)(F)F)cc3)nc(-c3cccs3)nc2n(C)c1=O 9411623 OONIJHYTVOAUKA-UHFFFAOYSA-N 464.494 4.067 0 40 JIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cccc(S(=O)(=O)N2CCCC2)c1 9508138 RAEIRFMXEGCEAI-UHFFFAOYSA-N 490.585 4.039 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1cccc(C(=O)OCC(C)C)c1 9525755 DHVWNLJWIZNSPT-UHFFFAOYSA-N 490.940 4.062 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)c1 9612900 IXLCUHWCSMUYPF-UHFFFAOYSA-N 481.087 4.198 0 40 JIAB C[C@H](OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cc(Cl)ccc1Cl 9630680 JUMMYBSMCZRVHF-URNNUDQISA-N 453.366 4.196 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1Cl)c1ccccc1 9646229 GDYHYLFKRJYAFS-UHFFFAOYSA-N 464.952 4.022 0 40 JIAB Cc1cccc(NC(=O)[C@@H](C)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 9728166 FMSCLMTUEXDEPG-GOSISDBHSA-N 481.574 4.396 0 40 JIAB CCCCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nc2c(oc3ccccc32)c1=O 9749644 OUNZCIFUSUTAON-UHFFFAOYSA-N 465.531 4.080 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9833640 SKZZTLSQKGHUDJ-UHFFFAOYSA-N 485.993 4.171 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cccc(Cl)c1Cl 10127286 DIRWDVQNADOBAL-VIFPVBQESA-N 452.157 4.061 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCCC2)c2cccc(Cl)c2C)cc1 10277752 QIVWJZGXURAEJI-UHFFFAOYSA-N 478.058 4.144 0 40 JIAB COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)ccc1N1CCCC1=O 11419305 ZBCVKNUARVHFIQ-UHFFFAOYSA-N 493.585 4.492 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccc(F)cc1 12484158 BRVBSRLCHWKQEC-NRFANRHFSA-N 471.554 4.289 0 40 JIAB CC(C)c1ccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CNC(=O)c2ccco2)cc1 12484283 IYJZMBSAHJTTND-XMMPIXPASA-N 479.577 4.411 0 40 JIAB Nc1nc(CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)nc(Nc2ccccc2)n1 12512903 YXFROUQHQANVLU-UHFFFAOYSA-N 452.853 4.205 0 40 JIAB C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1N1CCN(C)CC1 12522259 UUIYWPIRVFKBBM-CQSZACIVSA-N 452.780 4.260 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1)C2=O 12568503 JCWRBBFDKPAFDH-BDNFLSAOSA-N 476.577 4.007 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCC[C@H]3Cc3ccccc3)cc2)cc1 12759851 WWEJZQYYJJQLPF-DEOSSOPVSA-N 478.614 4.433 0 40 JIAB C[C@H](Oc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccc(F)c(F)c1 12773411 VSLAZNJUFYXDGB-ZDUSSCGKSA-N 452.504 4.257 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@@H]2CCCO2)c(Cl)c1 12910513 JCRXKSGEYMJWDS-KRWDZBQOSA-N 464.035 4.386 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024693 GJRMEIUSPSGUET-DEOSSOPVSA-N 477.540 4.238 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)c(C)c1 13031995 XYEJXCMBIHNKHH-AREMUKBSSA-N 486.620 4.466 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nc2ccccc2c(=O)n1CC(C)C 13138160 RFFZMGXLYGFTDM-UHFFFAOYSA-N 489.619 4.342 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)CC)C(C)C)cc2c1 13500413 AQRMBCAUPHRQDL-VWNXMTODSA-N 496.656 4.437 0 40 JIAB COc1ccc(OC)c([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3F)CC2)c1 13503838 LFMAOBUAARDURZ-RUZDIDTESA-N 480.588 4.246 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507467 YRRTUHWQRNVSGF-XMMPIXPASA-N 497.592 4.429 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCC(C)C)c1 13838609 STOJQJBDULTLPK-OAQYLSRUSA-N 469.513 4.215 0 40 JIAB Cc1ccc(-c2nn(CN3CCC(C(=O)c4ccc5c(c4)OCCO5)CC3)c(=S)[nH]2)cc1 14231958 JQWTYXDEHRZEJT-UHFFFAOYSA-N 450.564 4.240 0 40 JIAB C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 14237886 XHBBYPGOHSBEHQ-KRWDZBQOSA-N 480.615 4.141 0 40 JIAB CN(C)C(=O)c1ccc(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc1 14250981 NSLYHIBFBQJZJI-AREMUKBSSA-N 498.583 4.024 0 40 JIAB CCOC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 14622693 BCOSADSMDQPSMO-UHFFFAOYSA-N 474.560 4.011 0 40 JIAB COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(C(N)=O)cc3)CCC(=O)N2c2ccc(C)cc2)cc1 14830558 MLURKVQLUXLBBA-ZCYQVOJMSA-N 457.530 4.226 0 40 JIAB Cc1ccccc1CN1CCN(c2cccc3c2C(=O)N(CCc2cccc(F)c2)C3=O)CC1 14996099 MDTCYFXKOXTMSJ-UHFFFAOYSA-N 457.549 4.295 0 40 JIAB CC(=O)N(c1nc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cs1)c1ccc(F)cc1F 15188959 JAAYYAYLLABUBZ-MDWZMJQESA-N 494.479 4.458 0 40 JIAB Cc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3cccc4ccccc34)nc2s1 15771472 BSGHIEQEWIUTKS-UHFFFAOYSA-N 470.510 4.222 0 40 JIAB CC(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)N2CCOCC2)cc1 15859632 FNNXYQUENVCPNR-QHCPKHFHSA-N 477.561 4.040 0 40 JIAB O=C(COc1ccccc1F)Nc1ccc(OCc2cc(=O)n3cc(Cl)ccc3n2)cc1 15865561 MKBMYUHAYBGXSI-UHFFFAOYSA-N 453.857 4.084 0 40 JIAB CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16323111 ZKBIOFRSNUZCHY-UHFFFAOYSA-N 482.343 4.414 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)c1ccc2c(c1)OCO2 16684658 GGVCGRDYBWSBFI-UHFFFAOYSA-N 479.444 4.409 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(C)s4)ccc32)cc1 17050765 UMRMBEQRUJPTKB-UHFFFAOYSA-N 462.618 4.307 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 18244804 DBHKTQLGYSTHKU-WNLBNGGTSA-N 474.557 4.188 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)Cc2ccccc2)cc1 20011100 PHWCLZCVQUGMOF-RUZDIDTESA-N 464.587 4.080 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)ccc1Cl 20457518 PWVAJTIXYVLIGC-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(Cl)c1 20457779 JAEULIBQOVWAAT-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB CCOc1cccc(CNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 20490245 FSAAJDNQJICMLS-UHFFFAOYSA-N 456.539 4.121 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(Cl)c3)c3ccccc32)cc1 20574124 FGEWIQCONZZOMO-VWLOTQADSA-N 493.972 4.267 0 40 JIAB Cc1ccccc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942602 MCJNPJGGSDCJAO-UHFFFAOYSA-N 457.914 4.183 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)c1 22024512 AKQDMERZEKAUIZ-UHFFFAOYSA-N 456.520 4.138 0 40 JIAB O=C(CCn1c(=O)oc2ccccc21)Nc1ncc(Cc2ccc(Br)cc2)s1 22191435 WTQDIKRKQNROKL-UHFFFAOYSA-N 458.337 4.433 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1C 22247482 ZRJZPUPLBQUZOZ-GJZUVCINSA-N 494.657 4.421 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(CC)cc2)cc1 22271365 YYQAYXGMENRARK-XMMPIXPASA-N 452.576 4.176 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1OC 22513766 LOQUJEOXUNTQMX-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB CCn1cc(Cn2cc(NC(=O)c3cc(C)nc4c3c(C)nn4-c3ccccc3)cn2)c(C)n1 22536363 FHUCCJUJYOTKJK-UHFFFAOYSA-N 454.538 4.059 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2ccc(Cl)cc2)N2CCN(c3ccccc3F)CC2)c1=O 22697676 UVLBMPCKGYEZPU-VWLOTQADSA-N 485.987 4.213 0 40 JIAB Cc1cccc(NC(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3)CC2)c1 22851340 QHAMPBBIZXLXMP-DEOSSOPVSA-N 458.562 4.409 0 40 JIAB COc1ccc(-c2nc(COC(=O)c3ccc(CN4CCCC4=O)cc3)cs2)cc1OC 23064471 UBIWLOYSSRDGFF-UHFFFAOYSA-N 452.532 4.307 0 40 JIAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)CSc1cc(C)c(Br)cc1C 27505503 LWVNQVOBVFJRPU-UHFFFAOYSA-N 492.439 4.134 0 40 JIAB COC(=O)c1ccccc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 28208781 ILKCIUYMUNALOF-UHFFFAOYSA-N 478.570 4.186 0 40 JIAB O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 30852258 AWZKEIARCZXZRL-UHFFFAOYSA-N 472.375 4.131 0 40 JIAB COC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)Nc1ccc(Br)cc1C 32752970 KYZVDOOYPSZFDV-UHFFFAOYSA-N 450.358 4.251 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Br)c1O 33709349 QTKKKLDGIZTNGA-OVCLIPMQSA-N 482.308 4.170 0 40 JIAB O=C(COc1ccccc1/C=C1\C(=O)N(c2ccccc2)C(=O)N=C1O)Nc1ccc(F)cc1 34687525 OGDQIQKCYLFLPW-ZHZULCJRSA-N 459.433 4.350 0 40 JIAB COc1ccccc1C(=O)Nc1ccccc1OCc1cc(=O)n2c3c(sc2n1)CCCC3 35372111 BKIGMSBRAMGWGS-UHFFFAOYSA-N 461.543 4.475 0 40 JIAB COc1ccc2cc(CN(C)C(=O)COC(=O)c3cc(Cl)c(Br)[nH]3)ccc2c1 36396015 VVEAQZXECDYXGV-UHFFFAOYSA-N 465.731 4.408 0 40 JIAB Cc1ccccc1-c1cc2c(=O)n(Cc3nc(-c4ccc(Br)cc4)no3)ccn2n1 38652023 MWFKPFJUHRGZLE-UHFFFAOYSA-N 462.307 4.332 0 40 JIAB CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2cc(OC)ccc2OC)cc1 38753758 HDKWQGLCVVGCPQ-KRWDZBQOSA-N 484.574 4.473 0 40 JIAB CSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2C)n1 41157707 BIDBYIYBKSBRTE-LJQANCHMSA-N 454.983 4.449 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)cc1 41158096 PCPYJZCCHHHRLX-GOSISDBHSA-N 466.559 4.243 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3cccc(Cl)c3)c(=O)c3sccc32)c(Cl)c1 57491489 OTJGXVZSBOLTML-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccsc1C(=O)Nc1ccc(-n2cccn2)c(F)c1 58440991 GXLGXFIVPPCMLO-GASCZTMLSA-N 462.572 4.277 0 40 JIAB COC(=O)C1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC 59227917 QFTVMWMGXZPINI-GOSISDBHSA-N 475.730 4.302 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)CC1 59411502 YHTBWXNGQXILIZ-UHFFFAOYSA-N 462.859 4.347 0 40 JIAB Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1 63494577 OBOBTWSYNLJREW-UHFFFAOYSA-N 485.979 4.194 0 40 JIAB Cn1c([C@H](NC(=O)[C@H]2CCCN(C(=O)Cc3ccccc3)C2)c2ccccc2)nc2ccccc21 72038731 QSTVZBHSRQFXEX-WNCULLNHSA-N 466.585 4.260 0 40 JIAB COc1cc(Cl)c(OC)c(N2CN=C3S[C@@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3C2)c1 72333006 FWMOQRVNAQRABM-IBGZPJMESA-N 488.997 4.038 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)[C@@H](C(=O)c2ccccc2)c2nccn2C)cc1OC 103615006 NLPGITMESBPZTE-JOCHJYFZSA-N 473.485 4.132 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)cc1 107736757 XLEPLXNOPUWINN-MRXNPFEDSA-N 475.574 4.199 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 108253081 BLULKHWFQSDXSS-SFHVURJKSA-N 481.622 4.454 0 40 JIAB O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1cc(Cl)ccc1Cl 113480321 GEBYJOJSPSNSIS-STQMWFEESA-N 468.431 4.231 0 40 JIAB CCOc1ccccc1CCCNS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 222665182 CQIMKRWFOCEXKQ-UHFFFAOYSA-N 450.626 4.313 0 40 JIAB Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)N1c2ccc(Br)cc2C[C@H]1C 222759132 VMFLHGFIOXPNQE-MRXNPFEDSA-N 495.439 4.048 0 40 JIAB COc1cccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 223259028 IHENFRCKQYVGJS-XLNRJJMWSA-N 480.586 4.294 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 223501891 QYDIWXOHQOKMBN-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223783821 UIDJPVHRHNRUBY-QHCPKHFHSA-N 498.023 4.440 0 40 JIAB Cc1ccccc1OCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106662 ZGYLNOZOKGGUBN-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCc1cccc(CN2CCCC2)c1 224593534 CXMYRUQCKRCBIU-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 224757789 HKAHPFSADMRYLK-MHZLTWQESA-N 490.600 4.247 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)cc2OC)c1C 224803923 WHGZCGJDOLIXJX-RPWUZVMVSA-N 466.607 4.341 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)c(C)c1 225032273 TZRZJVUUQZFNOL-QGZVFWFLSA-N 465.000 4.490 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 225709979 IXALDXLFPGHIJN-INIZCTEOSA-N 465.363 4.157 0 40 JIAB O=C(COc1cccc(C(F)(F)F)c1)NCc1nc(-c2cccc(Br)c2)no1 225815096 KKVQGHVPRXKNKQ-UHFFFAOYSA-N 456.218 4.213 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2c(Br)cc(C(=O)O)cc2Br)cc1 226354746 WNHNBHDTKUKJOA-UHFFFAOYSA-N 472.158 4.345 0 40 JIAB CN(C)CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(Cc4cccc(C(=O)O)c4)CC[C@@H]3O[C@H]21 257283573 OYWOGIBOKBLJRU-FNFLUXIASA-N 494.632 4.465 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCCN(Cc4ccccc4OCC(=O)O)[C@@H]3C[C@H]21 257295797 QZXIVGIOVHUIQL-FSNSLZAISA-N 453.535 4.137 0 40 JIAB CC(C)(C)c1ccc(OCC(=O)O)c([C@H]2C[C@@](C)(NC(=O)CCO)C[C@@H](c3ccc(F)cc3)O2)c1 257301032 RWQWSBBPNQOWSF-OBTVHEKISA-N 487.568 4.437 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4ccc(-c5cccnc5)cc4)CC3)CO2)O1 257304357 SLGGAUAWJKHNLI-CLCZQPDDSA-N 464.606 4.469 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC(C)C)c1ccc(OC)cc1 260805318 AUVUNAXVLQCAJE-DHIUTWEWSA-N 462.612 4.152 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)c2ccc(F)cc2)cc1 408548799 VJYHHBMFORPOEG-UHFFFAOYSA-N 460.552 4.390 0 40 JIAB Cc1ccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 408620651 QAQACJIFNCVHTH-HXUWFJFHSA-N 454.567 4.467 0 40 JIAB CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1Cl 408623597 PDGRKZYSDSGREO-HNNXBMFYSA-N 454.976 4.223 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2cc(Cl)ccc2OC)cc1 408648178 VQTJWIFAFMZBOB-UHFFFAOYSA-N 490.940 4.206 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(C)cc3)cc2)c(OC)c1 408695473 QDXLDUPVSSMGCY-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 408926504 UNKQRLXUWARANN-VLOXRPPESA-N 466.628 4.292 0 40 JIAB Cc1cc(I)cc(C)c1NC(=O)CSCC(=O)Nc1ccccc1 409007965 SYIBNDFHKGCTJF-UHFFFAOYSA-N 454.333 4.218 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(N)=O)c2ccc(C(C)C)cc2)cc1 409026957 KSLGOCJCTPNXBH-UHFFFAOYSA-N 465.575 4.051 0 40 JIAB COc1cccc(-c2ccc3c(c2)O[C@H]2CN(C(=O)Nc4ccc(F)cc4)C[C@H]2N(C)C3=O)c1 514289805 OSNVPRURWZEHKJ-VWNXMTODSA-N 461.493 4.251 0 40 JIAB biogenic,in-vitro Cc1ccc(NC(=O)CSc2ccccc2C(=O)N[C@H]2CCN(Cc3ccccc3)C2=O)cc1 519435903 FFDIZTMUWTZBKV-QHCPKHFHSA-N 473.598 4.257 0 40 JIAB COCCn1ccc2c(NC(=O)CCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@H]34)cccc21 524731558 BPMQNFRRLFFLGD-HHHXNRCGSA-N 494.551 4.431 0 40 JIAB biogenic COc1ccc(-n2c(CNc3cc(C(F)(F)F)ccc3Cl)nnc2SCC(N)=O)cc1 917407 OJEMFUODFSYNOU-UHFFFAOYSA-N 471.892 4.138 0 40 JIAB Cc1c(Cl)ccc(OCC(=O)Nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2)c1C 1926721 FAWDYYCDWVXLHU-UHFFFAOYSA-N 472.994 4.495 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1 2151974 ZCCDTUYZCHVEAS-NRFANRHFSA-N 457.548 4.107 0 40 JIAB biogenic CCOC(=O)[C@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C 3103518 QJSSNFLGZAWCKK-QGZVFWFLSA-N 489.449 4.138 0 40 JIAB NC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)cc1 3276321 WMSTTZYQEBVFSP-UHFFFAOYSA-N 457.408 4.343 0 40 JIAB Cc1ccc(-n2nc(C)c(NC(=O)COC(=O)CCC(=O)c3ccc4c(c3)OCCCO4)c2C)cc1 3333846 DJQXHJGXNOIETG-UHFFFAOYSA-N 491.544 4.104 0 40 JIAB Cc1ccc(NC(=O)COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1C 3335568 WIIIAVBGUCJSOT-GXDHUFHOSA-N 490.581 4.250 0 40 JIAB CCCCn1c(SCC(=O)N(Cc2ccccc2)C(C)C)nc2cc(S(N)(=O)=O)ccc21 6147678 YNKCKRGRGFFDJU-UHFFFAOYSA-N 474.652 4.013 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)sc(C)c1C 8666688 VQMADAOSOBFRHS-UHFFFAOYSA-N 483.468 4.092 0 40 JIAB Cc1cc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)no1 8753889 LIISNSUABZDCAW-UHFFFAOYSA-N 487.887 4.485 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)[C@H](C)CC 8791605 FQVNLDHNHVWMJG-SRDXSDNTSA-N 486.616 4.083 0 40 JIAB biogenic COc1cccc2c1O[C@H](c1ccc(OC)c(OC)c1C(=O)O)N1N=C(c3ccco3)C[C@H]21 8836046 HUENYZYZHQRGAG-WAIKUNEKSA-N 450.447 4.246 0 40 JIAB biogenic CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)NCCC3=CCCCC3)cs2)c1 8849995 TZHHPDUADXQOBQ-UHFFFAOYSA-N 472.636 4.382 0 40 JIAB CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 8875157 DZWXOCNWORARQR-WMRWHDLOSA-N 498.557 4.009 0 40 JIAB COc1cc(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@]23C(=O)Nc2ccccc23)cc(OC)c1OC 8971847 UCDXYKHDGAPBHY-HFZDXXHNSA-N 492.915 4.447 0 40 JIAB CS(=O)(=O)Nc1cccc(C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)c1 9120740 CUGBANDEROICKX-QHCPKHFHSA-N 457.479 4.162 0 40 JIAB CC(=O)OCCNC(=O)CCc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O 9134236 YMYQMONVPHMNSU-UHFFFAOYSA-N 451.450 4.266 0 40 JIAB CN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 9139693 MSVNSMVDWAZHLE-UHFFFAOYSA-N 470.978 4.129 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)cc1OC 9215586 WOZGKYCPGVXNOE-BTYIYWSLSA-N 455.894 4.188 0 40 JIAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9263409 CIADSXICDZNBHX-JOCHJYFZSA-N 463.607 4.107 0 40 JIAB CN(Cc1ccccc1N1CCCCC1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3ccccc3c2)C1=O 9337498 KLWLBSIBOUWLOM-LJAQVGFWSA-N 484.600 4.256 0 40 JIAB COc1ccc(C(=O)Nc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)s2)c(OC)c1 9365474 ZOLLXHRZRKVNPS-UHFFFAOYSA-N 458.565 4.155 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 9512851 DWWVUBDSQMCQBB-SJORKVTESA-N 494.642 4.497 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(C)cc1)[C@H]1CCS(=O)(=O)C1 9586952 DSKYMWXOIXQNCM-KNQAVFIVSA-N 498.674 4.149 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc2oc(C)nc2c1 9797713 URWDZYVFQCPVAR-UHFFFAOYSA-N 463.515 4.149 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccc(Cl)cc1 9817274 RTAQDXGFVPJTHN-UHFFFAOYSA-N 474.970 4.137 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CSc2ccccn2)c1C(=O)N1CCOCC1 9833581 QFLJLHFKWWONIF-UHFFFAOYSA-N 453.589 4.322 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](c3ccccc3)OC4=O)CC2)c(F)c1 9873677 ZLXHGNGMUAXXCL-SANMLTNESA-N 472.516 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 10040207 VKUFEUQKRLAHFK-HSZRJFAPSA-N 457.935 4.094 0 40 JIAB COc1ccccc1CC(=O)Nc1ccc(OC)c(S(=O)(=O)Nc2ccccc2Cl)c1 10213313 VMCRJBOZTDYPFZ-UHFFFAOYSA-N 460.939 4.339 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)cc1 11696136 LHKXHNZNVDVWEI-IBGZPJMESA-N 476.558 4.027 0 40 JIAB Cn1c(SCC(=O)Nc2ccnn2Cc2cccc(Cl)c2)nnc1-c1ccccc1F 12192976 GKEXVENHGNQCBV-UHFFFAOYSA-N 456.934 4.250 0 40 JIAB CCOC(=O)c1ccc(-n2c(C)c3cc(C(=O)OCC)c(=O)c(C(=O)OCC)cc3c2C)cc1 12249916 SUSWZQDHINYHQX-UHFFFAOYSA-N 465.502 4.138 0 40 JIAB COc1cccc(N(C(=O)c2sc(C)nc2C)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)c1 12484728 AVHIORPNBWFSPS-DHIUTWEWSA-N 479.602 4.452 0 40 JIAB COc1ccc([C@@H](C(=O)NC(C)(C)C)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)cc1 12492509 JGKUEXIVOBHKDD-DEOSSOPVSA-N 486.613 4.241 0 40 JIAB CCOc1c(Br)cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1OC 12516709 RFFGMZPHVPTOGR-UHFFFAOYSA-N 461.356 4.021 0 40 JIAB CCN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2ccc(N(CC)CC)cc2)o1 12526643 CAUOGJYUXVLCNQ-FQEVSTJZSA-N 482.606 4.363 0 40 JIAB Cc1ccc([C@H](C(=O)NC(C)(C)C)N(C(=O)C(=O)Nc2ccc(F)cc2)c2ccc3c(c2)OCO3)o1 12641606 DFTVSDBIOQAPJL-JOCHJYFZSA-N 495.507 4.084 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1 12648115 GZEJWFKXGMSUSP-JOCHJYFZSA-N 459.571 4.327 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)cc1 12902244 QFVHMUYNCOLCDD-UHFFFAOYSA-N 473.595 4.219 0 40 JIAB C[C@@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@H]1CCC[C@@H](C)[C@H]1C 13039538 TYELANYQHCWJKM-WBYLCXCBSA-N 454.567 4.102 0 40 JIAB C[C@H]1CCC[C@H](NC(=O)[C@@H](C)OC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)[C@@H]1C 13039539 TYELANYQHCWJKM-FSBGXSNOSA-N 454.567 4.102 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2ccc(C)c(C)c2[nH]c1=O 13499651 DUKCOEIWSYCCSS-OAQYLSRUSA-N 454.619 4.002 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13500370 SFVLLTHCYAJMOW-RUZDIDTESA-N 483.576 4.259 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13507016 VVWPEUVYVBYEKV-AREMUKBSSA-N 491.563 4.020 0 40 JIAB CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cs/c(=N\c4ccccc4)n3CC)c2)CC1 13776993 NNKAITGXRFBLCL-QPLCGJKRSA-N 499.658 4.433 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)C1CCN(C(=O)Nc3ccccc3)CC1)c1ccccc1O2 14196783 PLPDNCDYVBQOLI-QHCPKHFHSA-N 462.594 4.035 0 40 JIAB COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)CN2C(=O)NC3(CCCC3)C2=O)c1 14622124 SGODTBGVSLDEBK-UHFFFAOYSA-N 477.439 4.309 0 40 JIAB O=C(Nc1cccc(Br)c1)c1c(O)c2c(n(Cc3ccccc3)c1=O)CCCC2 15987654 WRYILOABMMPSHS-UHFFFAOYSA-N 453.336 4.496 0 40 JIAB CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2Cc2cccnc2)cc1 16753039 SBVODDKCVUMPQB-BZZOAKBMSA-N 450.589 4.143 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1 16943171 XBZWAAUQIBBAHW-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB COc1ccc(-c2nc(CSc3ccc(S(=O)(=O)N4CCCC4)cn3)cs2)cc1OC 17226946 LFGYHTCZLFZAEK-UHFFFAOYSA-N 477.633 4.299 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccncc3)c2)c1 17792327 CXIWVKIFVBQEGS-HNNXBMFYSA-N 474.380 4.444 0 40 JIAB CCCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cc(OC)c(OC)c(OC)c4)n3)cc21 19820302 LZGYTCYJKZYJDL-UHFFFAOYSA-N 483.546 4.224 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)n1 19899173 NPUBJOXRMHITSB-UHFFFAOYSA-N 465.605 4.413 0 40 JIAB CCCNC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1 21297123 KEBDDAKBQGDTDJ-UHFFFAOYSA-N 464.893 4.089 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 22320172 ABJWKGYKONYLOW-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 23162018 GFPFFSQIWMQYBS-UHFFFAOYSA-N 489.956 4.267 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N2CCN(Cc3cc(C)on3)CC2)cc1 23982926 JVJKDIYDJJUZIX-JLHYYAGUSA-N 483.572 4.202 0 40 JIAB COc1ccc(S(=O)(=O)NCC(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)cc1 25257514 YCFAOIZIXJFLCX-OAQYLSRUSA-N 498.004 4.057 0 40 JIAB Cc1ccc(OCC(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 27017389 FIGXGKNPBNLFSQ-JOCHJYFZSA-N 463.921 4.410 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccc(OC)cc2C(C)(C)C)c1 27912727 YYIQDJDVSZLRFR-UHFFFAOYSA-N 478.611 4.049 0 40 JIAB O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn23)C1 29799222 UYFYJBDZXYBMPC-CQSZACIVSA-N 458.419 4.297 0 40 JIAB O=C(Oc1ccc(Br)cc1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl 32623993 OFOHODIMBDWOGO-UHFFFAOYSA-N 485.718 4.225 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)C[C@H]1Sc2ccc(C(F)(F)F)cc2NC1=O 32857626 DXASPQGTYVEACQ-GOSISDBHSA-N 452.454 4.286 0 40 JIAB CC(=O)N(c1nc(COC(=O)c2ccc(N3CCOCC3)nc2)cs1)c1cccc(C)c1C 32883664 LXZIQEDFOGPEQO-UHFFFAOYSA-N 466.563 4.033 0 40 JIAB CCOc1ccccc1-c1nc(Cn2nnc(C(=O)Nc3cccc(Cl)c3)c2N)c(C)o1 33291781 DITMINMIVXJZIB-UHFFFAOYSA-N 452.902 4.176 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)N1CCCC1 36755322 KEMPQGDIJDOCST-LWXCRBQUSA-N 479.665 4.156 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 40205448 BHJSDCOHXOKJEQ-DTXPVNRKSA-N 490.606 4.123 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1 44166271 KNUYEVJFQKYJEJ-UHFFFAOYSA-N 498.605 4.159 0 40 JIAB O=C(NCc1ccc(OCc2ccc(F)cc2)cc1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1 44945802 GVIWQAMHSYHVNQ-UHFFFAOYSA-N 496.604 4.263 0 40 JIAB CC(C)[C@@H](NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1nnc2ccccn12 58310254 AUUXQBMZVXLTOR-LJQANCHMSA-N 462.476 4.104 0 40 JIAB CC(C)n1c(CN2CCOCC2)nc2cc(NC(=O)c3cccc(Br)c3)ccc21 86048509 GMYSFGIPYVFKJR-UHFFFAOYSA-N 457.372 4.464 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(Br)ccc2-c2nc3ccccc3[nH]c2=O)cc1 95945885 WWTHMSZSTIRJCD-UHFFFAOYSA-N 470.348 4.462 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3)C(=O)[C@H]2C1 100399081 SAOYEBSVQYIHDU-YGOYIFOWSA-N 472.541 4.108 0 40 JIAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1 100433647 GXFAQSFFENFHCG-OALUTQOASA-N 475.511 4.468 0 40 JIAB COc1ccc(CCN(C(=O)c2ccccc2)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 100830424 RBRHYZBEFMASPS-QFIPXVFZSA-N 492.959 4.374 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 101163960 BYUXRKTYXBANHA-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB O=C1Nc2ccc(Br)cc2[C@@H]1Cc1nc2ccccc2c(=O)n1Cc1ccccc1 101419308 CMQFRFJRJBRKIT-IBGZPJMESA-N 460.331 4.486 0 40 JIAB COc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H](C(=O)c2ccccc2)N2C=Cc4ccccc4[C@@H]32)c(OC)c1 104122967 SBEAYHPAOROGRS-QYOOZWMWSA-N 480.520 4.102 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1 222489627 JFFNKPVBUWQUCP-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1 223218804 IBYKUWLTSZRBJV-SXOMAYOGSA-N 490.575 4.140 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223452107 ULJAVJUSCIHWNS-QHCPKHFHSA-N 473.573 4.142 0 40 JIAB CC(C)c1ccc(N(CC(=O)NCCOc2ccccc2)S(=O)(=O)c2ccccc2)cc1 223475140 XUXVNWXWEDRJJP-UHFFFAOYSA-N 452.576 4.201 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)N[C@@H](C)COc3ccccc3)cc2)S(C)(=O)=O)c1 224157962 XINOSPIEPOGHKF-NRFANRHFSA-N 466.603 4.467 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224614040 LBFVTVMRGUNVDD-GOTSBHOMSA-N 456.527 4.453 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224632155 VPTWTTPTPDSYES-HSZRJFAPSA-N 478.058 4.105 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 224890265 YMSLIJLRSCXLGH-HNNXBMFYSA-N 480.892 4.431 0 40 JIAB NC(=O)C1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(Br)cc3)o2)CC1 224945163 XBUOSBKNGFUYJL-UHFFFAOYSA-N 454.324 4.109 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2F)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1 225135601 FPANIFUNYDATQL-RUZDIDTESA-N 478.564 4.378 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225363228 IRDFZMNAJRERDC-RBUKOAKNSA-N 473.573 4.141 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 225569784 GUQAGOFBHZNWAT-VWLOTQADSA-N 472.585 4.085 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1OC 225643002 LMPCLZUQYFPNSF-QFIPXVFZSA-N 466.965 4.114 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1 226033112 JMMKOEJTNVHETQ-UHFFFAOYSA-N 480.630 4.470 0 40 JIAB CC(C)c1ccccc1OCCN1CCN(c2ncc(C(=O)O)c(CCc3ccccc3)n2)CC1 257211389 BYQXHFYNIPQJPV-UHFFFAOYSA-N 474.605 4.284 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CC[C@H]3O[C@H]4c5cccc(O)c5OC(C)(C)[C@@H]4C[C@H]3C2)cc1 257273922 NIUGLRAMWGAYPU-PFJUQGFLSA-N 464.562 4.173 0 40 JIAB Cc1cc(N(CCCC(=O)NC[C@H](C)c2ccccc2)S(C)(=O)=O)ccc1Br 260842582 DXUJUDDNIFWNKU-KRWDZBQOSA-N 467.429 4.224 0 40 JIAB COc1cccc(CNC(=O)c2ccccc2NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 408615165 MTZLWLYYHSUOLP-GOSISDBHSA-N 477.948 4.270 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)N1CCc2ccccc2C1 408635771 AMSOWDSPQKOSKC-UHFFFAOYSA-N 497.016 4.051 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)c(Cl)c2)cc1 408636070 KWRIHRJLWIBWNT-UHFFFAOYSA-N 486.977 4.113 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](CC)C(=O)c3ccccc3)CC2=O)cc1 408636596 AWPONDWYDWOZKF-RBBKRZOGSA-N 451.519 4.201 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3C)C(=O)[C@@H]2C1 408664201 OAGPRKZYOZATEG-VOQZNFBZSA-N 492.959 4.453 0 40 JIAB CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409025556 SAFHTXUKYMEFPB-UHFFFAOYSA-N 490.622 4.137 0 40 JIAB COc1cc(/C=C2\C(=O)N(CC(C)C)c3ccccc32)c(Br)cc1OCC(=O)O 409113621 HYXCIASHXZEQQI-PXNMLYILSA-N 460.324 4.464 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)c(C)n1NC(=O)c1ccccc1 409199430 CPJNCIUEFKQWNY-BKUYFWCQSA-N 492.532 4.303 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2c(Cl)cccc2Cl)cc1 409331510 FZEORBOVMBIPLM-UHFFFAOYSA-N 487.449 4.424 0 40 JIAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 409358775 GPBJZFBDDBLZQB-UHFFFAOYSA-N 456.593 4.469 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(Br)c1O 409365956 ZZHOJWDFKFXVBS-RQZCQDPDSA-N 491.363 4.455 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)ccc1OCCCn1cccn1 585274921 RQYBSFGSRZOLSG-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC3(CCCCC3)C2)cc1 922943 HEZQPVVDBVDVRA-UHFFFAOYSA-N 468.685 4.375 0 40 JIAB Cc1cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc4c(c3)OCCO4)c(=O)[nH]c2cc1C 924934 ZEOYNZGQQZBTOE-UHFFFAOYSA-N 490.581 4.307 0 40 JIAB O=C(COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1)N1CCCCC1 1462403 HEYGNGPYMGBJMJ-MHZLTWQESA-N 491.613 4.393 0 40 JIAB CCOC(=O)[C@](Nc1cc(Cl)ccc1Cl)(NS(=O)(=O)c1ccccc1)C(F)(F)F 2050177 NAEQXUZONGEGGY-INIZCTEOSA-N 471.284 4.206 0 40 JIAB CCC[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O 2098126 RWTNURFEKJPARC-DYESRHJHSA-N 451.519 4.137 0 40 JIAB biogenic Cc1coc2c(C)c3oc(=O)c(CC(=O)N[C@@H](Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc12 2153735 SZQAHMSGFZFOIN-FQEVSTJZSA-N 467.905 4.472 0 40 JIAB biogenic CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccc(Cl)cc2)C1=S 2231490 WFJLPIPHXIJCSJ-SFHVURJKSA-N 450.391 4.382 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4Cl)o3)c(=O)n2[C@H]1c1ccccc1 2758631 XXZPDMDINKUTPT-CVGPFBNFSA-N 490.968 4.322 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)NCCc1ccc(Cl)cc1 3372131 VJHMJWKBYBSSCU-UHFFFAOYSA-N 453.951 4.142 0 40 JIAB COc1ccc2nc(NC(=O)/C=C/c3ccc(OC)c(S(=O)(=O)N4CCCCC4)c3)sc2c1 3479272 INKQUOLNIHNANP-YRNVUSSQSA-N 487.603 4.140 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C)cc3)c2)cc1 4522114 YBABMQZOHPYDDR-SFHVURJKSA-N 482.558 4.379 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)ccc1Cl 8694171 WFHVXPFZAOBTNU-UHFFFAOYSA-N 488.340 4.388 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1C 8816250 KEAFFWMGIPHANE-FYJGNVAPSA-N 475.526 4.467 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc(I)cc2)ccc1NC(=O)C(C)C 8835606 VCSXCGQSZNIGFL-UHFFFAOYSA-N 497.358 4.021 0 40 JIAB COCCCN1C(=O)c2n[nH]c(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1ccc(O)c(OC)c1 8845402 VXWQEDLKARNINE-QFIPXVFZSA-N 457.914 4.040 0 40 JIAB Cc1c(C(=O)OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)oc2ccc(Br)cc12 8879111 WLHOTIYKURHJQH-UHFFFAOYSA-N 498.333 4.097 0 40 JIAB COc1ccccc1N(CC(=O)Nc1c(C)nn(-c2ccccc2)c1C)S(=O)(=O)c1cccs1 9245172 NZHNFXPEPSXLMX-UHFFFAOYSA-N 496.614 4.393 0 40 JIAB CC(C)N(C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)C(C)C 9256905 NXZYPNAALZORDO-INIZCTEOSA-N 463.669 4.253 0 40 JIAB Cn1c(=O)c2c(nc(Oc3ccc(Cl)cc3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O 9289182 FNNULBSRLPNUCS-UHFFFAOYSA-N 465.724 4.235 0 40 JIAB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(=O)c3ccccc3)cc2)cc1 9445872 CCERTGXCCOPGFP-UHFFFAOYSA-N 487.508 4.180 0 40 JIAB C[C@H](NS(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1)c1ccccc1 9494098 XROCLNUPDLVFAJ-NRFANRHFSA-N 477.630 4.121 0 40 JIAB CCOCCCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccncc1 9509155 MKTIBXRHMYCXPX-NRFANRHFSA-N 451.596 4.053 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nnc(-c2cccc(C)c2)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1 9544923 DWOGLFMRQIZKAQ-SIKLNZKXSA-N 498.674 4.149 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1OC 9549059 NDZAAAQKDUJASX-NBVRZTHBSA-N 457.573 4.270 0 40 JIAB COc1cccc(C(=O)COC(=O)[C@H]2CC(=O)N(c3nc(-c4ccc(C)cc4)c(C)s3)C2)c1 9581266 WIIPLKUNIFXLGZ-IBGZPJMESA-N 464.543 4.215 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC 9584152 WBAJNBRPXISECV-UHFFFAOYSA-N 497.411 4.283 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9677006 MQMSWBCGICFYME-CQSZACIVSA-N 471.804 4.450 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc2c(c1)OCCO2 9865385 XLPGUKYAINRART-CQSZACIVSA-N 454.527 4.160 0 40 JIAB COCCOc1ccc(C(F)(F)F)cc1NC(=O)COC(=O)c1ccc(SC)cc1OC 9883121 QCBUCEUUIXOYNZ-UHFFFAOYSA-N 473.469 4.257 0 40 JIAB C[C@H](Sc1nnc(N2CCCCC2)n1C1CC1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 11380320 JXQISEBCTNVEEX-ZDUSSCGKSA-N 494.543 4.088 0 40 JIAB Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C 11866856 AIHRWHPASCEREG-QFIPXVFZSA-N 472.497 4.300 0 40 JIAB biogenic CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@H](C(=O)NCc1ccccc1)c1cccs1 12472169 IVPOTCDYDRMZAZ-NOZRDPDXSA-N 494.613 4.201 0 40 JIAB C[C@H](OC(=O)c1ccccc1OCCOc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12517335 QPKBMUMZRKFKMY-NRFANRHFSA-N 490.556 4.165 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCCCC3)nc(NCCc3cn4ccccc4n3)c2c1C 12547464 BBBXAWCHACFUOQ-UHFFFAOYSA-N 478.622 4.465 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Sc3nnc(CCC(N)=O)n3C3CC3)ccc21 12558242 ZQRPTIPGALFZNW-HNNXBMFYSA-N 476.606 4.278 0 40 JIAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12)c1cccs1 12604547 RLIBNRBAIDSDBZ-ZCAIMPEWSA-N 484.581 4.249 0 40 JIAB biogenic,in-vitro COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(=S)NC[C@H](c2ccccc2)N(C)C)cc1 12644013 VDNCVHCARZUCEK-RUZDIDTESA-N 499.640 4.455 0 40 JIAB C[C@H](NC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1)c1ccccc1Br 12812137 BZHIOFNJPRYJPD-INIZCTEOSA-N 480.428 4.184 0 40 JIAB COc1ccc(NC(=O)[C@H](C)Sc2ccccc2C(=O)NCC(=O)C(C)(C)C)cc1OC 12943726 BHBJARORABXHJZ-HNNXBMFYSA-N 458.580 4.168 0 40 JIAB CC(C)c1ccc(-c2nc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)cs2)cc1 13015425 DUUIVDVPVGQZBE-UHFFFAOYSA-N 473.595 4.219 0 40 JIAB COc1ccc(CN(C)Cn2nc3n(Cc4ccccc4)c(=O)c4ccccc4n3c2=S)cc1 13072657 FUADYBDYALXNFG-UHFFFAOYSA-N 471.586 4.327 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)c3c(-c4ccccc4)[nH]c4ccccc34)C2=O)cc1 13100885 NZEQAECFWODULV-MHZLTWQESA-N 453.498 4.493 0 40 JIAB Cc1nn(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)cc2)c(C)c1Cl 13147752 XOXUOUNRFLWMEU-UHFFFAOYSA-N 499.445 4.004 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@H](CC(C)C)c2nnnn2Cc2ccc3c(c2)OCO3)CC1 13505153 ZTPGTLLIMABFAH-JOCHJYFZSA-N 483.016 4.321 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1ccco1 13506687 PHDSRUAKUQHCLQ-JOCHJYFZSA-N 469.925 4.089 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13519003 SGVVCWRMJJFNNI-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1nnc2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1C 13610790 ZDKAHOLQSXPWFM-UHFFFAOYSA-N 467.913 4.340 0 40 JIAB COc1ccc(C(=O)Oc2ccc(/C=C3\N=C(c4cccc(OC)c4)OC3=O)cc2OC)cc1 15263124 WSKPOGKPFQQCTK-BKUYFWCQSA-N 459.454 4.276 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)COC(=O)C3(c4ccc5c(c4)OCCO5)CCCC3)c2C)no1 16167811 YSTHMCGPQFSNAL-UHFFFAOYSA-N 464.518 4.400 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)c1 16944949 RFMZRDJQJKHVLG-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234207 NUTAHEQEUCTOID-RUZDIDTESA-N 454.578 4.394 0 40 JIAB CCN(CC(=O)NC(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1 19930356 FUIARKWBFMIBRB-UHFFFAOYSA-N 472.994 4.265 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccc(F)c(F)c2)N(C)S(=O)(=O)c2ccccc2)cc1 19936305 OFSRAAOHDGHSIV-JOCHJYFZSA-N 460.502 4.364 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)cc1 20019850 FMBBYSMNANVQAI-XMMPIXPASA-N 450.560 4.368 0 40 JIAB COc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)c1 21579651 JNEDQGTVFLUMIT-UHFFFAOYSA-N 461.499 4.401 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4nsnc4c3)c2C(N)=O)C1 21595801 QCIHTILHENHICH-LLVKDONJSA-N 473.649 4.130 0 40 JIAB CCN(C(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)c1cccc(C)c1 21942588 GYYPUSIDEZBJFM-UHFFFAOYSA-N 467.978 4.458 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2N2CCCCC2)cc1 22878233 VYKYGCWTHQUPQV-UHFFFAOYSA-N 472.655 4.049 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)cc1 24926530 HAZKOIQPBWGMEN-SANMLTNESA-N 493.629 4.453 0 40 JIAB CCCCn1nc(C(=O)N2CC=C(c3c(OC)cc(OC)cc3OC)CC2)c2ccccc2c1=O 26001606 TVFZNUMCCHMENM-UHFFFAOYSA-N 477.561 4.152 0 40 JIAB O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 26114279 RVXOWEKGKAIUTR-UHFFFAOYSA-N 492.582 4.126 0 40 JIAB Cc1c(C(=O)N2CCN(C)C[C@@H]2c2ccccc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 30030068 MPTIHSLZYZJMFD-HXUWFJFHSA-N 458.587 4.013 0 40 JIAB Cc1ccccc1CSC1=N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F 32641007 GDIGMZRDOSSIHO-SJLPKXTDSA-N 469.401 4.172 0 40 JIAB O=C1[C@@H](c2ccccc2)N(Cc2ccccc2)C(=O)N1CN1CCN(C/C=C/c2ccccc2)CC1 32823928 WPSFZRLLSQUEIJ-MGUPHCMFSA-N 480.612 4.481 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(N3CCCC3=O)cc2)cc1 32854652 YZKRPKMWWHGKCE-UHFFFAOYSA-N 457.530 4.047 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(C)nc3c2nc2n3CCCCC2)N2CCCCC2)cc1 32908094 XBMGKWUEQBHJCN-HSZRJFAPSA-N 461.610 4.432 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)Nc1cccc(OC)c1 33370765 LYDXSTKSMFGBMG-HSZRJFAPSA-N 479.558 4.481 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)[C@@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc2c1 33937233 RQTCLMFCGAHDCE-ILBGXUMGSA-N 494.640 4.234 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3ccccc3F)cc2c1 35313528 MEADNKGYPRWSJQ-SANMLTNESA-N 488.515 4.481 0 40 JIAB Cc1csc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccc(Cl)cc2)n1 40024200 XHYVKLXTMGQNQJ-LJQANCHMSA-N 474.995 4.115 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 40062935 JYDDDZHNYPKXKZ-WIYYLYMNSA-N 462.999 4.388 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1 44839769 BABWDISKDGNWKI-UHFFFAOYSA-N 455.558 4.387 0 40 JIAB C[C@H](NCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1Cl 57312318 KXINSTWBUORAJR-KRWDZBQOSA-N 450.004 4.194 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=O)C(C)(C)Oc3ccc(Br)cc3)cc2)CC1 57313582 UNBIEYQWAQNNMX-UHFFFAOYSA-N 474.399 4.304 0 40 JIAB O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc2nsnc2c1 59294088 SNNPZFFNRQPTSE-UHFFFAOYSA-N 488.186 4.049 0 40 JIAB COc1ccc(Cn2c(SCC(=O)Nc3cccc(NC(C)=O)c3)nc3ccsc3c2=O)cc1 67689879 HXUKRFOHTQHFEO-UHFFFAOYSA-N 494.598 4.204 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@@H]3CCOC(C)(C)C3)cc2c1 96118332 QFLQRGHXIAUVDU-AUUYWEPGSA-N 454.552 4.043 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 102774605 NXEUHYNOOZVOSO-WJDQBISISA-N 493.563 4.100 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 216290903 RIDQHKYKYUQJCK-KKSFZXQISA-N 453.004 4.407 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222659619 DSLMLSHQBXYKJD-QGZVFWFLSA-N 486.977 4.184 0 40 JIAB COC(=O)CSc1nnc(NC(=O)c2ccc(OCCSc3ccccc3)cc2)s1 222822728 QGXLAGDLIDFZAS-UHFFFAOYSA-N 461.590 4.227 0 40 JIAB CC[C@H](C(=O)NCc1cccc2ccccc12)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 222885795 FESCYYBCJWVLLG-OAQYLSRUSA-N 460.983 4.363 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)c2ccccc2O1 222991613 LPSGZWVPJQUACX-NRFANRHFSA-N 491.396 4.309 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 223253764 NCAQMMZXBAYOLL-CVEARBPZSA-N 465.363 4.299 0 40 JIAB O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NCCOc1cccc2ccccc12 223513745 RXEZMXRVXPQYJO-UHFFFAOYSA-N 478.545 4.369 0 40 JIAB CCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223538479 IHGPWLXSFKWHKJ-HXUWFJFHSA-N 457.574 4.176 0 40 JIAB COC(=O)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223705201 MMTGQRDXTXRWDE-NHCUHLMSSA-N 485.949 4.229 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccc(F)cc2)cc1 223913280 RREKQMRZGLVUCY-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 224298053 WIIQGSRALCWPOG-IBGZPJMESA-N 467.791 4.425 0 40 JIAB Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NCCOc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 224419481 MUNLBTTZDUWXCL-OAQYLSRUSA-N 488.650 4.256 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2ccccc2)c1 224857223 ZSLBMFOGWKGCBU-UHFFFAOYSA-N 480.464 4.428 0 40 JIAB COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C(C)C)ccc1NS(C)(=O)=O 225432493 MKLPCVKOYTZQJD-FCHUYYIVSA-N 485.635 4.021 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(C(C)(C)C)ccc2O1)c1ccc(OC)c(C)c1 225741859 ZWGHWVRECKXRGB-XXBNENTESA-N 474.623 4.096 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)N1CCc2cc(Br)ccc21 225996957 AGNLUKOISWHQGI-UHFFFAOYSA-N 499.430 4.272 0 40 JIAB CCOc1cc(C(N)=O)cc(I)c1OCc1ccc(Br)cc1 226328975 KZDPOSPVVLQADO-UHFFFAOYSA-N 476.108 4.130 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(CN2CCC(Cc3ccccc3)CC2)c2ccccc21)c1ccccc1 226762581 KJCJRLPRZBQYEG-LJAQVGFWSA-N 454.570 4.406 0 40 JIAB COc1ccc(F)cc1-c1cccc(CC2(C(=O)N[C@@H](C)CN3CCCC3)CCOCC2)c1 257208335 BLSZSBMOWJVUHQ-FQEVSTJZSA-N 454.586 4.441 0 40 JIAB CC1(C)Cc2ccccc2[C@@H]2OCC3(CCN(CC(=O)N4CC(=O)Nc5ccccc54)CC3)C[C@H]21 257216932 CWTCQQIFXAMDDN-AMGIVPHBSA-N 473.617 4.414 0 40 JIAB Cc1c[nH]c(-c2nccnc2CC2CCN(C(=O)c3ccc(Cc4ccccc4F)nc3)CC2)n1 257260339 LCKKIJPSXHYJTG-UHFFFAOYSA-N 470.552 4.395 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 260854581 ZVFZCYZEDNOVAC-CPJSRVTESA-N 464.587 4.180 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)cc1OC 260922324 GIJPTSRUSBBNEE-MSOLQXFVSA-N 492.638 4.176 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408583085 YTEFAORHYZUPIH-GFCCVEGCSA-N 491.773 4.294 0 40 JIAB CCc1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC 408589206 YZWIFRAPHMYKPP-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)n1C 408600040 RUYPZCNSWPONIL-UHFFFAOYSA-N 481.361 4.218 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3Cl)C(=O)[C@@H]12 408652040 NZGAIIWTXOIBSJ-IQVOZAENSA-N 471.340 4.431 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@H]21 408652509 DEPJZGVRAHEFEA-GZYYTPEQSA-N 478.932 4.000 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C 408674998 FSQUJHAJLVJAQJ-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(=O)N1CCCCCC1 408692995 AONBHVPQXWSGSK-UHFFFAOYSA-N 476.664 4.232 0 40 JIAB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(I)cc(OC)c3OC)S2)cc1 408785157 ZDFRFEGYLGKZNY-PLMLNFJUSA-N 496.370 4.470 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C(=O)OC)ccc2C)c2ccc(C)cc2)cc1 408927687 ZNYYHVFEXDFTTQ-UHFFFAOYSA-N 496.585 4.323 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 409343670 DZXFTOHECJKJTB-INIZCTEOSA-N 479.031 4.266 0 40 JIAB CCCc1nc(N2CCc3ccccc3C2)ncc1C(=O)N(CC(=O)O)CC1CCCCC1 585267036 IRAOTMNAMLDNQG-UHFFFAOYSA-N 450.583 4.099 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)Cc3cccc(Cl)c3)CCO2)C1=O 643555607 CDWPTZYVRZEQJD-MHZLTWQESA-N 485.024 4.134 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)c2ccnc(OC)c2)Cc2cc(F)c(F)cc21 643581366 NXNUQMHMWBLKPC-UHFFFAOYSA-N 488.579 4.258 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 901610 WDPASDUCVNRNRF-AREMUKBSSA-N 471.561 4.420 0 40 JIAB COc1ccc(CCNC(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1OC 956091 GARWXANNAONNLX-UHFFFAOYSA-N 459.498 4.215 0 40 JIAB biogenic COc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c1 1416202 LHHJPOLKZPKNCV-FCKOQQNDSA-N 456.592 4.389 0 40 JIAB Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 2122636 SPDUDZDTWZCKGC-UHFFFAOYSA-N 478.932 4.434 0 40 JIAB biogenic O=C1[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C(=O)N1c1cc(Cl)ccc1Cl 2340802 MJBFFHCYSNXBKC-DYXJYMTDSA-N 476.747 4.078 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc2N1 2661725 SNHSUXGPQBKGQA-UHFFFAOYSA-N 462.556 4.361 0 40 JIAB aggregator COc1ccc(C)cc1Nc1nc2c(S(=O)(=O)c3ccc(F)cc3)nnn2c2ccccc12 2692341 OGAMIYHRVDZSKG-UHFFFAOYSA-N 463.494 4.310 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1C 3208037 ZQUDVJBUYZTQRY-UHFFFAOYSA-N 461.543 4.482 0 40 JIAB CCCCNC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)ccc1Cl 3376974 PZQQLHJOVGMYLL-UHFFFAOYSA-N 461.367 4.341 0 40 JIAB C[C@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)C(=O)N1CCc2ccccc21 8824928 YQCAKLYUUFRXMR-KRWDZBQOSA-N 498.988 4.300 0 40 JIAB O=C(CN(Cc1cccs1)Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 8924199 NOLKXHVSQPDEIB-UHFFFAOYSA-N 475.661 4.235 0 40 JIAB COc1cccc(-c2noc(CSc3nc4cc(S(=O)(=O)N5CCCCC5)ccc4o3)n2)c1 8935703 HKZADWCFVJPHSS-UHFFFAOYSA-N 486.575 4.353 0 40 JIAB C[C@@H](NC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cc1 8943001 QOFMIKVEUIUJNJ-QGZVFWFLSA-N 495.004 4.260 0 40 JIAB CCn1c(S[C@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9056180 VIDGMVBCRFIUAN-QFIPXVFZSA-N 480.615 4.484 0 40 JIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccncc3)c3cc(Br)ccc32)cc1 9129486 KIAPFOAMBVVWPP-HSZRJFAPSA-N 451.320 4.160 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCn2c1nc1ccccc12)c1ccccc1 9130154 WQLUJHAJGBOSFM-CVDCTZTESA-N 453.546 4.055 0 40 JIAB CCOc1cccc2cc(C(=O)Nc3cccc(-n4c(C)nc5ccccc5c4=O)c3)c(=O)oc12 9345937 DQRGGAPTZJIZOG-UHFFFAOYSA-N 467.481 4.452 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(OC)c(OC)c3)scc12 9381400 USMWIAUQLMYLAR-UHFFFAOYSA-N 493.541 4.202 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)c1)c1cccs1 9415122 HIZLSLMQIOZUPG-UHFFFAOYSA-N 477.542 4.220 0 40 JIAB CCOc1ccc(CCNC(=O)COC(=O)/C=C/c2nc3ccccc3s2)cc1OCC 9463905 ZYIDRYIOEULXSY-VAWYXSNFSA-N 454.548 4.009 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1n[nH]c(=O)c2ccccc12 9562213 GWPLRHHVMJEDKL-UHFFFAOYSA-N 489.340 4.283 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nnc1-c1cccnc1 9727285 ZRDCQMVPKFONOQ-INIZCTEOSA-N 450.549 4.002 0 40 JIAB CCn1c(CN(Cc2ccco2)Cc2cccs2)nc2cc(S(=O)(=O)N(C)C)ccc21 9797745 UJBYXCNXFJBAEU-UHFFFAOYSA-N 458.609 4.163 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(C)cc2)cc1 9850589 ABGKKCWAFMTTOX-DEOSSOPVSA-N 473.529 4.378 0 40 JIAB Cc1cccc(C)c1NC(=O)CSC(Nc1ccc(Cl)cc1)=C1C(=O)N(C)C(=O)N(C)C1=O 9974016 NAUVMHFIOQVRNN-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c(C)c1 9974020 ARHLDOBSKVDKHF-INIZCTEOSA-N 451.386 4.105 0 40 JIAB CCOc1cc(C(=O)NC(=S)Nc2nc3ccc(O)cc3s2)cc(OCC)c1OCC 10040955 KBICWFXKAQDFQO-UHFFFAOYSA-N 461.565 4.325 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 10093859 HYUJJNLCTWLGDX-UHFFFAOYSA-N 479.375 4.148 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2ccc(Cl)cc2)cc1 10110247 FFQMIMXXOZZUAU-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB COc1cc(OC)cc(C(=O)N(CCCn2ccnc2)c2nc3c(OC)cccc3s2)c1 10381543 KUQAFRBQKSJXNL-UHFFFAOYSA-N 452.536 4.256 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@@H](C)C2)c2ccc(C)cc2)cc1Br 10541445 YEYYBUCCRJOZON-QGZVFWFLSA-N 495.439 4.220 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@H]2Oc3ccccc3O[C@@H]2C)cs1 10954508 ANSRZPXRFUPCAX-SZNDQCEHSA-N 454.504 4.108 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2ccc(Cl)cc2)cc1 11757705 KYBRIOXWJQJMOO-UHFFFAOYSA-N 466.028 4.116 0 40 JIAB O=C(COc1ccc(Br)cc1Br)Nc1cccc(N2CCCC2=O)c1 11916380 ANEAATBVXLSJTJ-UHFFFAOYSA-N 468.145 4.356 0 40 JIAB COc1cc(OC)c(C2=CCN(C(=O)COc3ccc(Br)cc3)CC2)c(OC)c1 11918589 JWKNWGABZIHEDK-UHFFFAOYSA-N 462.340 4.170 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(=O)NCc3ccccc3)c3ccccc3n2)cc1OC 12588681 NFTAKOXNEZBARW-UHFFFAOYSA-N 499.523 4.102 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccco1 12635687 JBPKYKICOKDMBS-OAQYLSRUSA-N 452.624 4.099 0 40 JIAB CN(CC(=O)N1CCCC[C@@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1 12688727 COZZFNBIMFOCAU-CQSZACIVSA-N 470.041 4.386 0 40 JIAB CNC(=O)NC(=O)[C@H](C)Sc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C 12821379 XLLUWGQDWIANQD-LBPRGKRZSA-N 464.638 4.169 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 12943641 QGIGFVLOJJGYGK-JOCHJYFZSA-N 462.999 4.017 0 40 JIAB CCOC(=O)c1sc2nc(CN3CCOCC3)nc(N(C)Cc3ccc(Cl)cc3)c2c1C 13038631 BNYLURWAUWHCHV-UHFFFAOYSA-N 475.014 4.298 0 40 JIAB COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@@H]1NC(=O)c1ccccc1 13123244 RJBCZQQZWFPJEV-BJKOFHAPSA-N 452.514 4.072 0 40 JIAB O=C(c1ccc(Br)cc1)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)CC1 13127114 YDHYQRVCRUVNCB-OAQYLSRUSA-N 499.405 4.436 0 40 JIAB CCn1c(SCC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)nnc1N1CCOCC1 13163616 YJFGHVZADZVRJL-UHFFFAOYSA-N 465.554 4.397 0 40 JIAB CC(C)Cc1nn2c(=O)cc(COc3cccc(NC(=O)c4ccc(F)cc4)c3)nc2s1 13368178 ZANQDAZIRURDPC-UHFFFAOYSA-N 452.511 4.320 0 40 JIAB CCC[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500876 OJCNIAUTOGYCLR-LADGPHEKSA-N 464.614 4.461 0 40 JIAB O=C(NCc1ccco1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)C1CCCCC1 13502455 SKKMZATWPPPBJQ-SANMLTNESA-N 489.551 4.382 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccco1)c1cccs1 13506041 SUYNWZLBENHQCN-JOCHJYFZSA-N 469.538 4.043 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506827 OGUBZMXGGWMHHA-RUZDIDTESA-N 459.546 4.151 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5ccccc5)CC4)[nH]c(=O)c23)C1 13513498 CHNZPOFFRSLUAW-SFHVURJKSA-N 464.635 4.094 0 40 JIAB Cc1c(CC(=O)Nc2ccc(CN3CCOCC3)cc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3 13623589 YAATZSAGVGEIDT-UHFFFAOYSA-N 476.573 4.218 0 40 JIAB CC(=O)NCC(=O)N(C)C1(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccccc2Cl)CCCCC1 13942752 XQTIINKIKDCNAY-HSZRJFAPSA-N 490.431 4.496 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)Nc3nnc(SCc4ccccc4)s3)c(C)n2n1 14633280 ISJCROIKZGJGLH-UHFFFAOYSA-N 471.637 4.178 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 14792798 XMORXSSFNPUFRA-QGZVFWFLSA-N 485.993 4.090 0 40 JIAB COc1ccc(OC)c([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c1 15956885 KEKPWUFWEMJLKP-MBWLVOMUSA-N 465.546 4.341 0 40 JIAB biogenic COc1ccc(Cc2nnc(SCc3csc(-c4ccc(OC)c(OC)c4)n3)n2N)cc1 16047379 RIRSGMXGYPSJFW-UHFFFAOYSA-N 469.592 4.024 0 40 JIAB CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2cccc(OC)c2)s1 16741600 LICWYNMDKUKSJZ-LJQANCHMSA-N 451.479 4.495 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19522955 TUCWFQABNPTRAU-MHZLTWQESA-N 497.647 4.099 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 20105207 KTLPWLAVFJODPG-HXUWFJFHSA-N 452.576 4.466 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2C)c2ccc(C)cc2)cc1 20239508 DAXVFAXKEWSUHC-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 20574038 CAPVSWLEMLLTFA-VWLOTQADSA-N 461.518 4.052 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(C)c(C)c3)c3ccccc32)cc1 20574153 SFYXASFIZWHQKI-MUUNZHRXSA-N 485.609 4.208 0 40 JIAB CCc1nn2c(=O)cc(CSc3ccccc3NC(=O)COc3ccc(C)cc3)nc2s1 20582882 ZHQKCEUEFUXVKO-UHFFFAOYSA-N 466.588 4.332 0 40 JIAB O=C(O)[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2ccncc2)CC1 20677396 JKCBFXCAHZJQSC-AREMUKBSSA-N 456.546 4.085 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2csc(NCc3ccccc3)n2)sc(C)c1C 21377371 LKGWSFPHZXQNBE-UHFFFAOYSA-N 473.576 4.406 0 40 JIAB C[C@@H](OC(=O)c1ccc(C(=O)O[C@H](C)C(=O)N(C)c2ccccc2)cc1)C(=O)N(C)c1ccccc1 21902189 JDZDZGVJBYTRJO-WOJBJXKFSA-N 488.540 4.103 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(F)cc1)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 22533000 UMFNIIOHVXCGTJ-UHFFFAOYSA-N 470.610 4.376 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)C1 22536638 QHUSDFIPMXBBLX-RBUKOAKNSA-N 462.587 4.038 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nnc(N3CCCCC3)n2C2CC2)N2CCCCC2)cc1 22539213 FXXWQQQMNPOILC-QHCPKHFHSA-N 498.697 4.047 0 40 JIAB O=C(CN1CCN(CCC(=O)Nc2c(Cl)cccc2Cl)CC1)Nc1ccccc1Cl 22930681 OIFBSFYMIKQVHI-UHFFFAOYSA-N 469.800 4.232 0 40 JIAB CCc1cccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccc(OC)cc4)no3)c2N)c1 23118989 OTNVFUZPFDHPTO-UHFFFAOYSA-N 464.551 4.114 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 23559327 GUPPEMRNQFSLNO-UHFFFAOYSA-N 474.483 4.176 0 40 JIAB COC(=O)c1c(NC(=O)c2sc(-c3ccccc3)nc2C)sc2c1[C@H](C(=O)OC)CC2 28540200 BTBICKQGQXZBPB-CYBMUJFWSA-N 456.545 4.422 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(C)C)cc1Cl 32885706 WHLMRXYKIMYUQS-JOCHJYFZSA-N 473.982 4.393 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3c4cc(OC)c(OC)cc4CCN3C(=O)c3cccs3)cc2c1 35314694 GSAOCILLELHESO-DEOSSOPVSA-N 476.554 4.403 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2OC(F)(F)[C@@H](F)C(F)(F)F)cc1NC(C)=O 40135005 RZNXTNDMXYNOOX-INIZCTEOSA-N 486.390 4.326 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 44857233 YSCMJQDJFWXYBM-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB CN1C(=O)c2ccccc2[C@@H](C(=O)Nc2nnc(C(C)(C)C)s2)[C@H]1c1ccc2c(c1)OCO2 49545790 CERJSFNETVZXLR-RTBURBONSA-N 464.547 4.114 0 40 JIAB COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccc(Oc5ccccc5)cc4)n3)CC2)c1 54274369 PAQLDPHLJYIFDS-UHFFFAOYSA-N 483.576 4.321 0 40 JIAB Cc1csc(COc2ccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)n1 56924912 XWLDXIIUQDAVOP-UHFFFAOYSA-N 462.497 4.407 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(CCc2cccs2)c(=O)c2sccc21 57493894 VMNCSXRPQSLHRC-UHFFFAOYSA-N 459.980 4.129 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1ccc(C)cc1 59427896 IKFIHRMCUPSFMT-FCKOQQNDSA-N 460.599 4.230 0 40 JIAB CC(C)Oc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)c1 64985415 KXWAOGUPAQLWAD-QHCPKHFHSA-N 452.532 4.069 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cc(Cl)ccc3C)Oc3ccccc32)cc1 64986295 LSNHTOVOMCXENR-JOCHJYFZSA-N 472.950 4.252 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)Oc3cc(C)ccc32)cc1 64986423 OLBOJCOJDUDMIZ-JOCHJYFZSA-N 490.940 4.391 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)NCCCc2ccccc2)nc2ccsc2c1=O 67689825 VFKCTRLXPCTESR-UHFFFAOYSA-N 479.627 4.356 0 40 JIAB COc1cc(Cl)c(OC)c(N2CN=C3S[C@H](CC(=O)Nc4ccc(C)cc4C)C(=O)N3C2)c1 72333005 FWMOQRVNAQRABM-LJQANCHMSA-N 488.997 4.038 0 40 JIAB CN(C)CCCN(C(=O)CCn1ncc(=O)c2ccccc21)C(c1ccccc1)c1ccccc1 83850990 UKRQNBAZFDAXFX-UHFFFAOYSA-N 468.601 4.357 0 40 JIAB CCCc1nn(-c2nc3ccccc3s2)c(O)c1[C@H]1CC(=O)N(c2ccc(NC(C)=O)cc2)C1=O 101983679 ZQVUDZRHCJMPJL-QGZVFWFLSA-N 489.557 4.146 0 40 JIAB Cc1c([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)c(C)n(-c2ccccc2)c1C 223207143 CSRUMWOBLDLPFX-SVBPBHIXSA-N 489.689 4.492 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1 223260952 IENQPXMBAWIZPA-XLIONFOSSA-N 490.622 4.057 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)c1 223348832 JOXFMQMJVFQQKH-UHFFFAOYSA-N 493.629 4.418 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223368014 YJZMNYSUUSNMMK-XZOQPEGZSA-N 458.543 4.425 0 40 JIAB COc1ccc(N(CC(=O)NC(C)(C)CC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC 223497111 DYLCMGZDFNRNNG-UHFFFAOYSA-N 462.612 4.230 0 40 JIAB O=C(NCCOc1ccc2ccccc2c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223645797 XDAGDGDULBSJOO-HXUWFJFHSA-N 472.994 4.089 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223744938 PSPVDOHQLHLXNL-GOTSBHOMSA-N 479.558 4.054 0 40 JIAB C[C@H](CNC(=O)C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)c1ccccc1 224200929 DAYMNZWFGGAGMH-MRXNPFEDSA-N 469.434 4.455 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCO2 224562741 YOISBOIWJOROFS-HSZRJFAPSA-N 466.578 4.223 0 40 JIAB Cc1ccc(C(=O)NCc2cccc(CN3CCCCC3)c2)cc1S(=O)(=O)N1CCCCC1 224666186 ZIMNNYTYQJSMSD-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CCOc1ccccc1NC(=O)c1ccc(OC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1 224759511 VFOLHWUMUKDBEZ-UHFFFAOYSA-N 472.538 4.452 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224771238 OQKIKVCVAOZUDE-JOCHJYFZSA-N 456.558 4.109 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 225184901 QHWAFAMKHWFRMA-OAQYLSRUSA-N 461.400 4.470 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1NC(C)=O 225311578 AFWUKDAZRLLWKL-DQEYMECFSA-N 484.585 4.411 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225495641 XSBCFHMMHJXESU-GFCCVEGCSA-N 458.183 4.462 0 40 JIAB CC[C@@H](NS(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCCC2)c1)c1ccc(OC)c(C)c1 225604807 CHTRTIKQDZNTGN-JOCHJYFZSA-N 474.623 4.458 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225675027 GZEKNZLCMXUXHN-INIZCTEOSA-N 493.010 4.333 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3cccc(F)c3)[C@H](c3ccccc3)C2)cc1 226818035 ZSZLPCLBKUMMIH-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB Cc1nonc1COc1ccccc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2 257248718 JEWXIUVFFVMSTP-JGLGGLBRSA-N 472.589 4.313 0 40 JIAB NC(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)C2(c3ccccc3F)CCCC2)CC1 257269978 MSGRLZOBDQFERK-UHFFFAOYSA-N 456.533 4.340 0 40 JIAB Cc1n[nH]c(C)c1CCC(=O)N1CCC[C@]12CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257280960 ONBXPNINVTXGDL-FBZFJNBBSA-N 481.593 4.114 0 40 JIAB Cc1cc(N2CCCC[C@H]2C)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 260712775 KDORFTKUYXCLOH-GOSISDBHSA-N 457.619 4.338 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)NC1CCCCCC1 408551728 ILTGFXVEAWQCNW-UHFFFAOYSA-N 481.412 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408585287 YMYTUERDJZGNDH-INIZCTEOSA-N 456.951 4.185 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCCC1=CCCCC1 408626411 YRDCKROVXGJILD-UHFFFAOYSA-N 470.635 4.244 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(Cl)c3)CC2=O)cc1Cl 408647488 TYSBHOUNXGBCDR-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB O=C(Nc1ccc(Cl)c(Br)c1)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1 409003264 ROMJJDFAKXGGCC-MRXNPFEDSA-N 451.704 4.369 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)C(C)C)c1 409058283 MBEHXSZGRVZOLV-NRFANRHFSA-N 469.586 4.429 0 40 JIAB Cc1cccc(COc2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4F)C3=O)cc2)c1 409212471 MOCQOHJJQAVOCX-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB O=C(O)CCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 605822547 JIUILXIUOXTHCP-QYOFDKIESA-N 483.990 4.078 0 40 JIAB COCCN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)N[C@@H](c1ccc(OC)c(OC)c1)C(C)C 1565520203 ONIZQPCOQIAJHC-WRALFONMSA-N 461.647 4.323 0 40 JIAB biogenic CCOC(=O)c1sc(NC(=O)[C@H](CC)OC(=O)c2c3c(nc4ccccc24)CCC3)nc1C 781745 HYCMETSJNSALGS-SFHVURJKSA-N 467.547 4.239 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cccc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 923337 TYFSPXWAXHPWOE-QFIPXVFZSA-N 454.592 4.132 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(OC)ccc3OC)nnc2-c2cccnc2)cc1 924652 DOLFVKHSRQOZES-UHFFFAOYSA-N 477.546 4.086 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)cc2c1 927772 CVPNCMYBGSXUSU-UHFFFAOYSA-N 450.587 4.363 0 40 JIAB COc1cc(C)ccc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12 1074460 JSDJDAODLQTRKF-UHFFFAOYSA-N 458.914 4.482 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C)c2ccccc2)C3=O)cc1 1289217 GGZLABMSUFSXMV-QGZVFWFLSA-N 472.497 4.238 0 40 JIAB CC[C@@H](C(=O)c1ccc(Cl)cc1)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)C(=O)OC 2400064 DHVMVVNERQBUOX-YLJYHZDGSA-N 462.926 4.312 0 40 JIAB CCOC(=O)N1CCN(c2nc(SCC)nc3sc4c(c23)C[C@](C)(CC)OC4)CC1 2420465 JLJTVNGPPMFJRD-NRFANRHFSA-N 450.630 4.323 0 40 JIAB O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccc(S(=O)(=O)N2CCCCC2)cc1 3199268 FUIYEBABVZTHMG-UHFFFAOYSA-N 453.589 4.336 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 3268747 JDGRAGXIEUHADV-UHFFFAOYSA-N 470.525 4.435 0 40 JIAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccccc1OC(F)F 3279913 YRLZIMMUCWLZJW-UHFFFAOYSA-N 468.865 4.068 0 40 JIAB CCS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2)c(NCC(=O)Nc2ccc(C)cc2)c1 3315950 VORMSGBURYCDNE-UHFFFAOYSA-N 495.601 4.165 0 40 JIAB COc1ccc2nc(NC(=O)COC(=O)c3cccc(OCc4c(C)noc4C)c3)sc2c1 3374685 PUSNOGLKHFZMAS-UHFFFAOYSA-N 467.503 4.284 0 40 JIAB Cc1sc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)nc1-c1ccc(F)c(F)c1 3422267 WRUBOBBUMKRLLU-UHFFFAOYSA-N 492.554 4.261 0 40 JIAB CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)c3c(C)[nH]c4ccccc34)nc2c1 6173441 AGNAAQFLPLKOEZ-UHFFFAOYSA-N 456.593 4.406 0 40 JIAB CCc1ccccc1-n1c(SCc2nc(-c3ccsc3)no2)nnc1N1CCOCC1 8724507 CVDCRTZLHNUUNZ-UHFFFAOYSA-N 454.581 4.070 0 40 JIAB COc1cccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)c1 8725906 POCZAUPSRGPARN-UHFFFAOYSA-N 475.621 4.060 0 40 JIAB O=S(=O)(c1ccc(Oc2nc(-c3cccs3)nc3ccccc23)cc1)N1CCOCC1 8825344 GSAYVRDDAMDSEF-UHFFFAOYSA-N 453.545 4.172 0 40 JIAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)coc2c1 8916397 RDVANZRTHMMHMD-QZTJIDSGSA-N 456.564 4.029 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)CC1 9004761 AVBKDSDZQVIRGQ-UHFFFAOYSA-N 466.541 4.487 0 40 JIAB COc1ccc(Cl)c(NC(=O)CSc2nnc([C@H](NC(=O)c3ccccc3)C(C)C)n2C)c1 9261168 ODKYVCXNAZBBFA-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2 9295034 HFTSQAFLNSJHPK-UXHICEINSA-N 473.986 4.299 0 40 JIAB COC(=O)c1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(OC)c(OC)c2)N2NC=NC2=N3)cc1 9345351 ZNWXLCGDCZSTCI-IZZNHLLZSA-N 496.523 4.295 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1ccc(Cl)cc1Cl 9467527 UDULSQYZZKVQKU-UHFFFAOYSA-N 457.379 4.358 0 40 JIAB CCCCNC(=O)CSc1nc(NCCc2ccc(OC)c(OC)c2)c2ccccc2n1 9474933 JBBVAXCPIKGAMZ-UHFFFAOYSA-N 454.596 4.310 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(CN3CCN(c4cc(C)nc(C(C)C)n4)CC3)cs2)cc1 9477744 ZMFYHEAALMFJGM-UHFFFAOYSA-N 464.639 4.177 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1ccc(Cl)cc1 9584538 PEWVIGHHFIXWLZ-UHFFFAOYSA-N 455.001 4.254 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cc(C)ccc32)cc1 9752966 ZYODSMHLYQEDRO-MHZLTWQESA-N 489.572 4.038 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccnc2)cc1 9934010 YKNWDTWTRNGPKX-QHCPKHFHSA-N 458.518 4.237 0 40 JIAB COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cc(Br)cc(C)c1OC 10119875 LJKODHLJKRJGRQ-UHFFFAOYSA-N 474.340 4.193 0 40 JIAB Cc1ccc(C)c2sc(N3CCN(C(=O)c4cccc(S(=O)(=O)C(C)C)c4)CC3)nc12 10253498 CZYLKZGJUOUEPC-UHFFFAOYSA-N 457.621 4.058 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)cc1Cl 10372252 NMYAYLQMMVBDDH-SNVBAGLBSA-N 451.759 4.449 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccccc2COc2ccccc2)c1 10853173 YCPDRDWTPSCNCH-UHFFFAOYSA-N 473.934 4.118 0 40 JIAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2ccc3ccccc3c21 11847338 FZKPVQPCDQJUBC-OCOZRVBESA-N 465.600 4.309 0 40 JIAB CN(CCCNC(=O)CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccccc1 12136159 NZZDVVDJVXKSPS-UHFFFAOYSA-N 492.693 4.047 0 40 JIAB CCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(C)cc4)no3)c2=O)c1 12414978 VUPKYXRTIPDGSW-UHFFFAOYSA-N 486.528 4.306 0 40 JIAB Cc1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)c(C)c1 12493482 SOGNBYRZSMSGLE-UHFFFAOYSA-N 468.970 4.117 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCC(C)C)c2)cc1Br 12508209 CSUHZTXHCMSALU-UHFFFAOYSA-N 455.374 4.034 0 40 JIAB O=C(NCCNc1ccccn1)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl 12630577 OBLDOUWFIQCVCW-UHFFFAOYSA-N 498.914 4.397 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NCC1(N2CCOCC2)CCCCC1 12633859 IPLCLRQOMQSYPF-UHFFFAOYSA-N 497.690 4.239 0 40 JIAB O=C(Nc1ccccc1)C(=O)N(c1ccccc1F)[C@@H](C(=O)NCc1ccco1)c1ccco1 12641671 YXVTVKRXAJJPDX-JOCHJYFZSA-N 461.449 4.041 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2ccc(Br)cc2)C(=O)NCc2ccco2)cc1 12655529 ZQJWXKXUQKPNDJ-MOSHPQCFSA-N 455.308 4.138 0 40 JIAB Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1 12734930 PXZVJVHTURHMHY-HNNXBMFYSA-N 458.971 4.191 0 40 JIAB CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 12775825 CJSWNPWTUFVISM-AREMUKBSSA-N 487.669 4.472 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C 12784307 VYLRPMSJIUTRDK-KRWDZBQOSA-N 491.727 4.160 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1CCC(=O)O)C(=O)N[C@@H]1CCCc2ccccc21 12814987 ZIXDUPYBBMXLQW-RHSMWYFYSA-N 456.593 4.156 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(Cc4ccccc4)s3)cc2)C1 12928052 NDDBZLGTXYFJBB-IRXDYDNUSA-N 470.620 4.048 0 40 JIAB COC[C@H](C)n1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc2c1=O 13101819 SUOVHEONNDUGBU-LBPRGKRZSA-N 480.359 4.236 0 40 JIAB COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)Nc2ccccc2Sc2ccccc2)C1=O 13121023 OXFMQAQIELHSER-SANMLTNESA-N 475.570 4.338 0 40 JIAB N=C1C(C(=O)NC2CC2)=C(NC2CCCCC2)S[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl 13303739 HVKVQBNJMSZCRB-SFHVURJKSA-N 467.422 4.480 0 40 JIAB COc1ccc(-n2c(S[C@H](C)C(=O)O)nc3sc4c(c3c2=O)C[C@H](C(C)C)OC4)cc1 13552694 RAPPDUFFJZRYNA-MLGOLLRUSA-N 460.577 4.118 0 40 JIAB CSc1nnc([C@H]2CCCN(CC(=O)N3CCC(Cc4ccccc4)CC3)C2)n1C(C)C 13565202 ZSDIQJAKQSDPOT-QFIPXVFZSA-N 455.672 4.242 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc1OC 13579404 CNCPCDMYZMAWAB-ULJHMMPZSA-N 469.541 4.315 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 13632436 XRKWAIYRXJRVII-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COc1ccccc1N(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccc(C)cc1 13671390 VUMILNSDVJIGII-IBGZPJMESA-N 450.560 4.177 0 40 JIAB COc1ccc(CN(C(=O)Cn2nnc(-c3cccs3)n2)[C@@H](C)Cc2cccs2)cc1 14086451 BGXNIVATUYLMCP-INIZCTEOSA-N 453.593 4.132 0 40 JIAB O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Br)c(C(F)(F)F)c1 15919032 SVSAIWPGVMJTGK-UHFFFAOYSA-N 494.285 4.042 0 40 JIAB COc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 16043011 UCEGJTAQUBKYER-OLLUBJOZSA-N 454.567 4.019 0 40 JIAB biogenic CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc(Cl)cc3Cl)co2)s1 16047743 GBKGOMDSYPXKOK-UHFFFAOYSA-N 472.331 4.268 0 40 JIAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)O)cc1 16610382 ODMQIGVDLRWIHB-LLVKDONJSA-N 451.342 4.451 0 40 JIAB COc1cc2c3c(c1)-c1c(ccc(OC)c1Oc1nnnn1-c1ccccc1)C[C@H]3N(C)CC2 17106475 MBCIKVGZJTVLBI-OAQYLSRUSA-N 455.518 4.224 0 40 JIAB Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccncc3)c2)c1 17792324 CXIWVKIFVBQEGS-OAHLLOKOSA-N 474.380 4.444 0 40 JIAB COC(=O)c1cc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)ccc1Cl 19856310 DIMVQQVFPFTWAX-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCOc1cc(-c2n[nH]c(Nc3ccc(N4CCOCC4)cc3)n2)cc(OCC)c1OCC 20175670 UFXJPVXJPZRFJB-UHFFFAOYSA-N 453.543 4.248 0 40 JIAB CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)ccc21 21756195 PVIATKSRKANKSM-UHFFFAOYSA-N 450.626 4.132 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CCC3(CC2)OCCO3)cc1 22573906 CXUHBWVYLAUTMQ-UHFFFAOYSA-N 474.966 4.073 0 40 JIAB COc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)Cc3ccc(F)cc3)nc12 22997901 DWURLOCKLCGZQG-UHFFFAOYSA-N 457.571 4.050 0 40 JIAB O=C1NC2(CCCCCC2)C(=O)N1CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 23473833 STIJSXKHLFKCGA-UHFFFAOYSA-N 482.575 4.274 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)CC1 23908906 AKESKHZQPLVTDM-UHFFFAOYSA-N 483.037 4.146 0 40 JIAB C[C@@]1(CSc2ccccc2C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)NC(=O)NC1=O 25056522 YNMZUFYKWMGESL-OWJWWREXSA-N 480.615 4.006 0 40 JIAB COc1ccc(NC(=O)c2nnc(CSCc3nc4sc(C)c(C)c4c(=O)[nH]3)s2)cc1 28187025 HRFNAKQLLROTPO-UHFFFAOYSA-N 473.605 4.147 0 40 JIAB O=C(c1cccc2ccccc12)N1CCC[C@H](C(=O)N2CCC[C@@H]2c2nnc3ccccn23)C1 29077097 RIAFJTZVZYIDLJ-NZQKXSOJSA-N 453.546 4.098 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2cc(C)c(Br)cc2C)N2CCOCC2)cc1 33026100 ALEPNUAHQUNICF-NRFANRHFSA-N 493.467 4.356 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OC(=O)c3ccccc3)C2=O)o1 33534185 RRGKZHSMKPDWKT-PDGQHHTCSA-N 480.860 4.032 0 40 JIAB COc1cc([C@H]2CC(c3cccs3)=NN2S(=O)(=O)c2ccccc2)cc(OC)c1OC 36393652 VCECERXPNWDFQI-GOSISDBHSA-N 458.561 4.314 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2CN2C(=O)N[C@](Cc3ccccc3)(c3ccccc3)C2=O)c1 37203362 ORCRCVHTOMUVRA-VAVYLYDRSA-N 485.584 4.488 0 40 JIAB Cc1nc(CSc2ccccc2C(=O)NCC(=O)Nc2ccc(Br)cc2C)no1 40050041 RLZNYTTYPBJHKB-UHFFFAOYSA-N 475.368 4.110 0 40 JIAB O=C(Nn1ccc2c(nnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccc(Cl)cc1Cl 40395861 AKZVOSCZEDYVFE-UHFFFAOYSA-N 485.718 4.450 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3ncccc3-c3nc(-c4ccccc4)no3)CC2)c(OC)c1 49006488 UZTBQBBZUDGWOQ-UHFFFAOYSA-N 499.571 4.349 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(F)c3)n(Cc3ccccc3Cl)c(=O)c21 64817317 FQTTYPXSXLZJET-UHFFFAOYSA-N 485.972 4.493 0 40 JIAB CCCN(C(=O)NCCCn1nc2n(c1=O)CCCC2)[C@@H](C)c1ccc(Cl)c(Cl)c1 65495433 BTTPARINXFDBMZ-HNNXBMFYSA-N 454.402 4.261 0 40 JIAB Cc1ccc(-c2cc3c(SCC(=O)N4CCN(Cc5ccccc5)CC4)nccn3n2)cc1C 67289955 XPAABSPHBVBLLW-UHFFFAOYSA-N 471.630 4.450 0 40 JIAB O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1ccc(Br)cc1 69321328 FAOUVLSTLCGDKT-UHFFFAOYSA-N 477.293 4.496 0 40 JIAB COC(=O)c1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1 102914520 AKSBUIYBTCXUBN-DNVJHFABSA-N 476.916 4.173 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 222582763 KFKUEOGBPOXWKX-DEOSSOPVSA-N 478.564 4.162 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@@H](c2cccn2-c2ccc3ccccc3c2)N1CCN1CCOCC1 223155498 ZUZPYOIZEVVVIK-RRPNLBNLSA-N 483.641 4.330 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 223625716 XIPMTPFMGKXPPA-QFIPXVFZSA-N 468.594 4.121 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 223783452 GAXHVMVTWRWEQD-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC2CCCC2)cc1OC 223812915 MPAWVPHJTFTXSI-FQEVSTJZSA-N 452.595 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2C)c2ccccc2C)cc1 223906172 CPBDOORZKVDUOA-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3)cc2)S(C)(=O)=O)cc1 224704479 VRFICBSWACPGNZ-UHFFFAOYSA-N 482.602 4.169 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)S(C)(=O)=O)cc1 224877060 ZCQUXIVXLLQZMW-VXKWHMMOSA-N 462.612 4.214 0 40 JIAB CC[C@@H](NC(=O)CCc1cc(S(=O)(=O)N2CCCCC2)ccc1OC)c1ccc(OC)c(C)c1 225014680 MRKXTQPQFRQXEE-HSZRJFAPSA-N 488.650 4.387 0 40 JIAB CN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(=O)(=O)c1ccc(Cl)cc1 225035623 NFDPBFVTCUYSLC-UHFFFAOYSA-N 487.990 4.331 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)s1 225077025 AVAMGWQCDXPLLG-UHFFFAOYSA-N 480.612 4.322 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCCCN1c2ccccc2C[C@@H]1C)S(C)(=O)=O 225088261 HXCBQGLGSXKFHF-SFHVURJKSA-N 478.058 4.152 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(Br)c(Cl)c3)s2)c1 225756117 BIELRNPLAVSDFW-UHFFFAOYSA-N 487.788 4.316 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccc(OCc2ccccc2Cl)c1 225776901 BNKSGYATANQGLC-UHFFFAOYSA-N 486.977 4.192 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN2C(=O)C(C)(C)NC(=O)c2ccccc2)n1 257202277 ALCYJDZESQZIIW-QFIPXVFZSA-N 457.578 4.082 0 40 JIAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)C3(C)CCN(c4ncccn4)CC3)CC2)cc1 257266929 MFESWRKMXWSYMY-UHFFFAOYSA-N 472.593 4.380 0 40 JIAB CC1(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)CCN(Cc2ccccc2)CC1 257272023 NATXHWAOZJDHKW-RBJSKKJNSA-N 463.597 4.093 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2ccc3c(c2)OCO3)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257272067 NAYDZHKLKQJDCR-UGKGYDQZSA-N 484.980 4.381 0 40 JIAB COc1cccc(CC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)c1 257308419 TWQQUGXDHIVTHW-DRBLOIPVSA-N 479.573 4.393 0 40 JIAB O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl 408598131 XFIWFXLKLVQUKA-NRFANRHFSA-N 477.413 4.242 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc1 408666098 NTNFFNZKNKAEGT-IBGZPJMESA-N 468.550 4.173 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 408685964 QQBVLEPLFBHMDX-GOSISDBHSA-N 450.926 4.134 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 408922401 ALTZLQBDCQPSJC-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB Cc1ccccc1CSCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 409027486 IWYYABKFVVINCC-UHFFFAOYSA-N 494.988 4.483 0 40 JIAB CCc1c(C)nc2s/c(=C\c3c(C)n(Cc4ccccc4)c4ccc(C)cc34)c(=O)n2c1=O 409041967 WPPFDGXILPLXTH-OYKKKHCWSA-N 455.583 4.155 0 40 JIAB Cc1ccccc1C(=O)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1C 409063636 AKJBIGBWWOSPJJ-UHFFFAOYSA-N 497.930 4.457 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1OC 409082270 ISFIBWKBSGLECD-UHFFFAOYSA-N 466.456 4.222 0 40 JIAB CN(c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1)S(=O)(=O)c1ccccc1 409138198 YSAFZXRQZCBEHM-UHFFFAOYSA-N 469.994 4.128 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(Br)c3cccnc23)cc1 409176896 AFJSYFUSDVIPIX-UHFFFAOYSA-N 499.317 4.067 0 40 JIAB COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1cccc2ccccc12 409370450 RCAMSIBSOQGKSX-IBGZPJMESA-N 479.334 4.366 0 40 JIAB CCc1ccc(C(=O)N2CCO[C@@]3(CCCCc4ccccc4OCCN(CC)C3=O)C2)cc1 643557666 VKNJSJLBJFOYTG-NDEPHWFRSA-N 464.606 4.114 0 40 JIAB CCc1cc(C(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)on1 643559136 NOXRRUJMNGIRES-XMMPIXPASA-N 459.974 4.496 0 40 JIAB CCc1noc(CCC(=O)N2CCC[C@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)n1 643559397 UXBJHSHEKGPHGB-VWLOTQADSA-N 489.016 4.210 0 40 JIAB C[C@@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3ccc4nc[nH]c4c3)CC2)C(=O)N1 643571706 QGJUEHZPCZNUST-LJQANCHMSA-N 460.578 4.095 0 40 JIAB O=C(CSc1ccc2c(c1)OCCO2)NCc1ccc(NC(=O)c2ccc(F)cc2)cc1 1544598360 XWJMSNUEZGBKSO-UHFFFAOYSA-N 452.507 4.258 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCC3(CC2)Cc2ccccc2CN(Cc2cccnc2)C3=O)c1 1565550466 BDJKLAVEKLKRGA-UHFFFAOYSA-N 485.584 4.106 0 40 JIAB COc1ccc(N(C(=O)c2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 1467666 SHJDANIRWNOCBR-UHFFFAOYSA-N 471.531 4.065 0 40 JIAB COc1cc(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cc(C)ccc2OC)cc(OC)c1 2955420 WXPKUSWZYIWAOD-OHYPFYFLSA-N 489.528 4.447 0 40 JIAB Cc1ccc(-c2cc3nc(S[C@H](C)C(=O)NC(N)=O)n(Cc4ccccc4)c(=O)c3s2)cc1 3292734 KZUSSLLKKNEHIA-OAHLLOKOSA-N 478.599 4.157 0 40 JIAB CCOC(=O)c1c(N)sc(C(=O)N(C)C)c1CSc1nn(-c2ccccc2)c(=S)s1 3335518 NMXBFRDGLQKBMU-UHFFFAOYSA-N 480.662 4.478 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2-c2cccc(C(F)(F)F)c2)c1 6146745 QLYCRAKDGTZRIJ-UHFFFAOYSA-N 456.515 4.272 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccc(C)cc2)C(=O)c2cc[nH]n2)cc1OC 6406910 XXOBWVLREIPAAM-VWLOTQADSA-N 476.577 4.178 0 40 JIAB CC(C)COC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)OCC(C)C)C(=O)C[C@]1(C)O 8438595 ICIVDNVOXDDQQT-TZKYFUQOSA-N 460.611 4.422 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)Nc2sccc2C(N)=O)n1CCc1ccccc1 8896361 AXYLAVKCQOSXAQ-UHFFFAOYSA-N 493.614 4.088 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1 8943313 WSCOJTBADIJWOQ-UHFFFAOYSA-N 463.559 4.000 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCC3CCCC3)ccc2N2CCOCC2)cc1 9097262 OMXMWXKCXIHFPC-UHFFFAOYSA-N 487.622 4.242 0 40 JIAB Cc1cc(C)c2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)oc2c1 9194671 DQEOZSRFJKZIRF-OAHLLOKOSA-N 454.548 4.083 0 40 JIAB CCn1c(-c2ccc3c(c2)OCCO3)cnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)OCO2 9199943 MHIGFXBKQUNVQW-AWEZNQCLSA-N 453.520 4.189 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)c1ccc(-n2ccnc2)cc1 9200354 KEOYNBRULUQXKL-KRWDZBQOSA-N 464.522 4.303 0 40 JIAB O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 9218079 AVRKSOYKHXITKM-LJQANCHMSA-N 470.982 4.405 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C)C2=O)cc(Br)c1O 9234032 QSTJRTYIAOOEKH-CXUHLZMHSA-N 477.336 4.147 0 40 JIAB CC(=O)c1cccc(N2C(SCc3cccc4ccccc34)=N[C@H]3CS(=O)(=O)C[C@H]32)c1 9305461 NENVZDWEKDPFCR-XZOQPEGZSA-N 450.585 4.317 0 40 JIAB COc1ccc(C(=O)NOCc2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 9468285 LJCICKQZLYOITO-UHFFFAOYSA-N 491.363 4.120 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 9470891 UKQYVAFBFOPSMC-UHFFFAOYSA-N 487.585 4.241 0 40 JIAB O=S(=O)(NCc1nnc2c3ccccc3c(-c3ccc(Cl)cc3)nn12)c1ccc(F)cc1 9487972 DECBFHHBLJHWNN-UHFFFAOYSA-N 467.913 4.216 0 40 JIAB Cc1ccc(-c2csc3ncnc(Oc4ccc(S(=O)(=O)N5CCOCC5)cc4)c23)cc1 9512598 HJEAKEHWWZVGCU-UHFFFAOYSA-N 467.572 4.480 0 40 JIAB CCC(=O)N(c1nnc(S[C@@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)s1)C1CC1 9533166 XLOINWOVGWBYMF-MRXNPFEDSA-N 479.027 4.411 0 40 JIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)C(=O)Nc1ccc(Cl)cc1 9569039 AIXZVEPNCXZBBZ-UHFFFAOYSA-N 460.346 4.062 0 40 JIAB C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)c23)C1 9633106 CSXQMFITINPMPQ-JTQLQIEISA-N 458.634 4.196 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C(=C/c3ccccc3)NC(C)=O)ccc21 9670367 HXLFJZJFENAMPV-HAHDFKILSA-N 455.514 4.473 0 40 JIAB O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9703911 DTYODYJLBHSEBN-UHFFFAOYSA-N 469.891 4.344 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C2CCCC2)cc1OC 9730518 HXIABXICOSLSDM-SFHVURJKSA-N 498.634 4.337 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)cc1 9765754 XTMIZJKYNCHEKX-LJQANCHMSA-N 482.650 4.330 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc2c(c1)OCO2 9855954 NNWTXVRSHLYYBM-UHFFFAOYSA-N 484.508 4.307 0 40 JIAB Cc1csc2nc(CSc3nc4cc(Cl)ccc4c(=O)n3Cc3ccco3)cc(=O)n12 9961898 FJWXKLBFMXVPLL-UHFFFAOYSA-N 470.963 4.361 0 40 JIAB CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)c2ccc(OC)c(Br)c2)c1 10059902 PVSAUEISGXGXEQ-UHFFFAOYSA-N 490.398 4.029 0 40 JIAB CCN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)CC(=O)Nc1ccccc1C(F)(F)F 10140979 YKTXVZVKPBMUGU-UHFFFAOYSA-N 485.890 4.419 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Cl)c2Cl)CC1 10303000 ITIPYTMSTZSYCL-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB CC1CCN(CCCNC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)CC1 10540930 RGGGQIFELGFXNO-UHFFFAOYSA-N 478.058 4.158 0 40 JIAB CSCC[C@H](NS(=O)(=O)/C=C/c1ccccc1)C(=O)Nc1ccc(OCC(F)(F)F)cc1 10979226 FYQUYMZYRCCQLB-XUDAUXSOSA-N 488.553 4.278 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c(OC)c1 11548953 BJWMUGYOPTVSKY-DEOSSOPVSA-N 486.634 4.085 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 12490120 ULWABIKYFCWZRU-HSZRJFAPSA-N 463.603 4.476 0 40 JIAB O=C(Nc1cnc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12557309 ILIJBVDSJZRDCP-UHFFFAOYSA-N 475.526 4.449 0 40 JIAB CC(C)(C)c1nc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2[nH]1 12558840 GIYICCDLBPQFNO-INIZCTEOSA-N 491.013 4.223 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CC(=O)Nc1cccc(NC(C)=O)c1)CC2 12797093 CIOKEVIDPSGWOJ-HHHXNRCGSA-N 459.546 4.248 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)/C=C/c2cc(Br)ccc2F)CC1 12814671 ABWCOPWCJHIWAM-RMKNXTFCSA-N 474.374 4.001 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O 12863041 SLZFGRMUYPZEOH-YHAMSUFESA-N 473.485 4.002 0 40 JIAB COc1ccc([C@@H]2CCCCCN2CC(=O)Nc2ccccc2S(=O)(=O)C(F)F)cc1 12873460 PINQMNLRQXYFPI-IBGZPJMESA-N 452.523 4.247 0 40 JIAB Cc1c(CCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c(=O)oc2cc3oc4c(c3cc12)CCCC4 12890485 KLZYCJKBUPVEKO-MOPGFXCFSA-N 498.579 4.467 0 40 JIAB biogenic O=C(NCCSc1ccc(Br)cc1)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12 12926972 WVQCDFFCPQNFJH-RXVVDRJESA-N 477.449 4.248 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 13064108 BKDMAKNCOUNVRM-RUZDIDTESA-N 472.593 4.467 0 40 JIAB CCC(CC)C(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083422 NENNYYJWXYIYCP-LJQANCHMSA-N 464.614 4.415 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C1CCCC1 13501198 VLUCNMUOYVBQNG-HSZRJFAPSA-N 486.576 4.188 0 40 JIAB COc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3cc(C)ccc3C)CC2)c1OC 13504701 DBNJXJOLOYLHAU-MHZLTWQESA-N 498.631 4.267 0 40 JIAB CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)C(C)(C)C)N1c3ccc(Br)cc3C=C[C@H]21 13654957 CIOFOCGRLNTKHU-FCGDIQPGSA-N 459.384 4.050 0 40 JIAB COCCN1COc2ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)c(C(F)(F)F)oc3c2C1 13690047 DQLKFOMNJJTYJM-UHFFFAOYSA-N 479.407 4.189 0 40 JIAB biogenic Cc1ccc(N2C(=O)N(CC(=O)Nc3ccccc3C(=O)Nc3ccccc3)C(=O)[C@@H]2C)cc1 14200022 COVNHFXQGXHGKQ-SFHVURJKSA-N 456.502 4.043 0 40 JIAB Cc1ccc(C(=O)Nc2cccc(C(=O)OCc3cc(=O)n4nc(CC(C)C)sc4n3)c2)cc1 15771799 NTHDIOFJJKHKHW-UHFFFAOYSA-N 476.558 4.267 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)Cc3ccccc3)co2)s1 16047897 NFRWVYYDIIWMCR-UHFFFAOYSA-N 473.576 4.306 0 40 JIAB O=C(OCc1nc(-c2ccsc2)no1)c1cccc(C(=O)OCc2nc(-c3ccsc3)no2)n1 16658555 GROPDNCSPQFRQB-UHFFFAOYSA-N 495.498 4.019 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 18702639 AYAHNICNNHNQRI-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB CCCNS(=O)(=O)c1cccc2c(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cccc12 19204323 JVURIFOMNCBLHJ-QHCPKHFHSA-N 495.601 4.268 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C2)cc1 20017345 SFPUFAWLRFIQPB-CQSZACIVSA-N 474.476 4.283 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 20019847 GTEIIXZCDUFCSW-SFHVURJKSA-N 454.548 4.061 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1OC 20451820 SKRQGORXDSHICA-RUZDIDTESA-N 466.559 4.343 0 40 JIAB COc1ccc(-c2csc(CN3CCN(C(=O)c4ccc(Br)o4)CC3)n2)cc1 21687809 WCWFGWZPAMBJIJ-UHFFFAOYSA-N 462.369 4.132 0 40 JIAB CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(I)cc1 22257831 ADBZUQROTABEBA-UHFFFAOYSA-N 483.693 4.032 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 22428326 GCFQONKHORDVQW-UHFFFAOYSA-N 458.967 4.250 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(Cc2nnc(-c3c(-c4ccccc4)noc3C)o2)CC1 22805280 ZPTNPXBBJWQJDF-UHFFFAOYSA-N 486.576 4.073 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)N2CCN(CCN3CCCC3)CC2)cc1 22919114 CXRRKCZAWOWFMY-UHFFFAOYSA-N 478.040 4.355 0 40 JIAB CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N1CCC[C@@H]1c1ccc3c(c1)OCCO3)n2CC 23043269 PKVGRKKIXYOWGJ-HXUWFJFHSA-N 495.601 4.460 0 40 JIAB C[C@H](Sc1nc(C2CC2)nc2c1c(=O)nc(O)n2C1CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 23561708 BDYQWXCAFNXTRU-JTQLQIEISA-N 491.495 4.243 0 40 JIAB CN(Cc1ccccc1F)C(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 23650889 YHXCVWVCMVABMQ-UHFFFAOYSA-N 459.370 4.192 0 40 JIAB O=C(N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 26841548 KVMJSDSCLAGSAK-CFZJUORYSA-N 475.203 4.047 0 40 JIAB biogenic COc1cc(C(=O)N2CCC(C(=O)NC(C)(C)C)CC2)cc(OC)c1OCc1ccccc1 32377829 AOGQUTIFKORSPO-UHFFFAOYSA-N 454.567 4.050 0 40 JIAB Cc1cc(Cl)c(C)c(S(=O)(=O)N(C)[C@@H](C)c2ccc(S(C)(=O)=O)cc2)c1Cl 32760497 FWRFKYJAKMVPDA-ZDUSSCGKSA-N 450.409 4.395 0 40 JIAB COc1ccc2cc([C@@H](C)C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)ccc2c1 32859830 BSDZVHZPOYIZKK-QZTJIDSGSA-N 459.546 4.174 0 40 JIAB O=C(COc1cccc(/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)c1)Nc1ccc(F)cc1 33795386 RRKSVIJLGXXDMA-BKUYFWCQSA-N 475.432 4.056 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 38344884 IBSFZBNFJCLKQK-QGZVFWFLSA-N 480.011 4.362 0 40 JIAB C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2 38693567 AAXULNRTQOAGFK-VOIUYBSRSA-N 482.533 4.134 0 40 JIAB Cc1cccc(-n2ncc(C(=O)N3CCC[C@@H](C(=O)Nc4ccc(Br)cn4)C3)c2C)c1 40150289 BSHFMQVTUQFUMM-QGZVFWFLSA-N 482.382 4.138 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)ccc2OCc2cc(=O)n3c(C)csc3n2)cc1OC 41089506 AAGNOWTZXQDBDB-UHFFFAOYSA-N 465.531 4.221 0 40 JIAB COc1ccc2c(c1OC)C(=O)N(c1nn(Cc3c(F)cccc3Cl)cc1Cl)C2=O 41181182 LNVUVQXXXKXFFH-UHFFFAOYSA-N 450.253 4.195 0 40 JIAB O=C(c1cc2ccccc2o1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 43959368 ANIBIGIMAOFTTN-UHFFFAOYSA-N 466.481 4.282 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cccc(Cl)c2)cc1 44848925 WZESBLWBBWQNIO-UHFFFAOYSA-N 450.988 4.335 0 40 JIAB CCOc1ccc(-n2ccn3c(SCC(=O)Nc4ccccc4C(F)(F)F)nnc3c2=O)cc1 46047811 BIBJDGUAIYOASO-UHFFFAOYSA-N 489.479 4.029 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)cc1 57316714 AUUVABRVQSDDFV-QPJJXVBHSA-N 487.906 4.142 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n(Cc3nc(-c4ccc(C)c(C)c4)no3)c2=O)c1 64998888 FQHZARDKDPSXFT-UHFFFAOYSA-N 452.514 4.484 0 40 JIAB COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1CN(C)C(C)C 65614942 PFASDOJHLDFLIH-QFIPXVFZSA-N 458.002 4.110 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)c(C)c1 67218605 JOTLOSMQUJKIMG-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(F)c(Cl)c3)c2C)c(Br)c1 67323155 MWANZDAMNBQAJF-UHFFFAOYSA-N 480.725 4.341 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3nc4cccnc4s3)CC2)cc1 69457105 KVLFDKVEEWAXJB-JOCHJYFZSA-N 459.575 4.202 0 40 JIAB COc1cc(OC)cc(OC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)c1 89365396 PGKJCQFMGWKLQO-UHFFFAOYSA-N 461.923 4.402 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4nc(C)n23)CCCC5)c(OC)c1 100362108 SQKQHQMRARLINW-UHFFFAOYSA-N 469.592 4.274 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](c3cccc(OC)c3OC)[C@H]2C1=O 101025739 VANPQKMLYDGWDM-CUYJMHBOSA-N 474.513 4.154 0 40 JIAB COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 101175792 BHJSDCOHXOKJEQ-RJQKVZOFSA-N 490.606 4.123 0 40 JIAB COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102767094 PMPHXELDAIEPJO-TZBSWOFLSA-N 474.513 4.072 0 40 JIAB COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)c5ccc6c(c5)NC(=O)CO6)(C4)C2)C3)c(F)c1 103460746 QMMJGZLLZNBABO-SSZHBWBPSA-N 493.531 4.429 0 40 JIAB Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=c4/o[nH]c(C)c4C)cc3)cc2)cs1 105254264 IRSHSABDXNHDKV-SLEBQGDGSA-N 498.586 4.110 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 216494745 YNTBPRDXXHEEFX-LJQANCHMSA-N 452.576 4.461 0 40 JIAB CC(C)OCCCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222881272 DRQPQRRTEAOZQZ-GOSISDBHSA-N 464.965 4.207 0 40 JIAB C[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc2c(c1)CCC2 223171429 GPGCWPUPXZTBJM-CYBMUJFWSA-N 474.932 4.491 0 40 JIAB COc1cccc(OCCNC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 223513430 BEJDBKDDLKZEOD-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 223634065 LXIXJPSAKLQVBC-JOCHJYFZSA-N 491.009 4.242 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223745166 KZSYPBCPWJFXTK-GOTSBHOMSA-N 479.558 4.054 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(=O)NCC(C)C)ccc1Br 224303104 IDOYTTXNECHAEM-KRWDZBQOSA-N 479.390 4.465 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCc2ccc(F)cc2)S1(=O)=O 224569780 MUHBOQFDSKOKNZ-UHFFFAOYSA-N 450.535 4.114 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)c(C)c1 224730351 HNQXNAKYTPZKIL-SFHVURJKSA-N 461.400 4.388 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1C 224745373 QQKJOALTHNWWRX-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1cccc(Cl)c1Cl)S(C)(=O)=O 224900842 WGADLZMUACNYNF-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CN(C(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 226021892 OKOFWYGISJPXJO-UHFFFAOYSA-N 464.921 4.472 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 226031524 RSCAURGPHNQKMZ-UHFFFAOYSA-N 494.613 4.239 0 40 JIAB NC(=O)C[C@@]1(COc2ccc(Cl)cc2)CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 257311658 UKNIJTFBDHOXHJ-FQEVSTJZSA-N 491.824 4.372 0 40 JIAB Cc1ccccc1Oc1nccnc1C1CCN(C(=O)C(C)(C)NC(=O)c2ccccc2)CC1 257327916 XDJBMBIQHWWWDY-UHFFFAOYSA-N 458.562 4.492 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3cccc(-c4cncn4C)n3)C2)cn1 257330642 XPHARKDHRAUCSG-JOCHJYFZSA-N 467.573 4.496 0 40 JIAB Cn1ccnc1-c1cncc(C2CCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)CC2)n1 257337824 YUOASEDGTJMPRH-UHFFFAOYSA-N 456.525 4.022 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC 408551643 OTZWTYOPSYPEEK-VVBXCHJUSA-N 452.960 4.185 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1Cl 408645545 UYIVXGRERKXQMC-DUXKGJEZSA-N 492.959 4.371 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)cc1 408647592 VIGNVTDITRXBQC-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408658546 LCTKBPOPULBDME-CALCHBBNSA-N 475.328 4.469 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)c(C)c1 408660223 WNWWSWNRUSQRMQ-LJQANCHMSA-N 477.538 4.363 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OC)c(I)c3)S2)cc1 408775957 KXRMZQVQITWZHV-XGHXRCDJSA-N 466.344 4.462 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 409134687 PFQBEIJDHXIFKY-CQSZACIVSA-N 488.411 4.282 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc1OC 409224402 JYEOHHDIRCGVIZ-VCHYOVAHSA-N 462.321 4.386 0 40 JIAB COc1cc2c(cc1OC)[C@@H](NC(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CC2 524732056 VNTVYTLWGUHXPC-WXVAWEFUSA-N 497.551 4.012 0 40 JIAB biogenic Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)cc1 555503191 SWCUYBDGFZRVIN-UHFFFAOYSA-N 490.567 4.499 0 40 JIAB COc1ccc(CNC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 636886 CEZIQXYTTOMRGE-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CC1CCN(C(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 660862 ZDZXHBZOIAUDDF-UHFFFAOYSA-N 469.434 4.485 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccccc2OC)c(OC)c1 915863 YSPOAAOMAUUHJI-UHFFFAOYSA-N 492.557 4.397 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(OC(=O)c3ccccc3)cc2)NC(=S)N1 956308 KEQFIYJXOYAZSG-HSZRJFAPSA-N 458.539 4.442 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2)cc1 1376349 LTXNMZRKHYPEMM-MHZLTWQESA-N 479.540 4.424 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cc(OC)ccc2OC)s1 2345620 KZYVRLDEHOEYFJ-HXUWFJFHSA-N 463.515 4.282 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(CC)c2cc1Cl 2366108 COHIRAZLDRLOJY-LJQANCHMSA-N 477.966 4.370 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1 3217440 GNBPJUMNYBCRDY-NRFANRHFSA-N 489.641 4.221 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(Cl)nc4sccn34)cc2)cc1 3230810 WFNQYHWZGBLQKG-UHFFFAOYSA-N 462.940 4.111 0 40 JIAB C[C@@H](OC(=O)CNC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 3250140 CEBTUZCEGRDFTQ-GFCCVEGCSA-N 478.357 4.417 0 40 JIAB O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H]([C@@H]2COC3(CCCCC3)O2)O[C@H]2OC3(CCCCC3)O[C@@H]21 5223974 YMNWZTLIICAIHI-BNLLSLMDSA-N 470.562 4.488 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4ccccc4)cc3)CC2=O)c1C 8383569 LEKLTGXHFPRHIE-QFIPXVFZSA-N 471.509 4.302 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cccn2-c2ccc(I)cc2)C1=O 8396043 YBALVZVQSDMJMR-JASJWYONSA-N 496.326 4.070 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1nc(S(=O)(=O)CC)ncc1Cl 8867354 AWHYUAAGVSVIRL-UHFFFAOYSA-N 493.994 4.390 0 40 JIAB COC(=O)c1sc(NC(=O)COC(=O)c2sc3ccccc3c2Cl)c(C(=O)OC)c1C 9283392 ICGDAOZSEJAWIK-UHFFFAOYSA-N 481.935 4.293 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)c(C)c1 9379984 MHNGVKHCLIPIOB-DEOSSOPVSA-N 460.534 4.437 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)ccc1C 9442192 YCVHKRRVUVPLRI-UHFFFAOYSA-N 485.606 4.391 0 40 JIAB NS(=O)(=O)c1ccc(CN[C@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 9492369 WJUHOEMNLKUFHN-FQEVSTJZSA-N 497.926 4.476 0 40 JIAB O=C(CSc1nc(-c2ccccc2Br)n[nH]1)Nc1ccc2c(c1)OCCCO2 9516472 JINMQECFJIHUPO-UHFFFAOYSA-N 461.341 4.126 0 40 JIAB Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n3c(c2n(C)c1=O)[C@H](c1ccccc1)OCC3 9577404 YKAFTUAKVOUCFL-NRFANRHFSA-N 456.329 4.132 0 40 JIAB CC(C)c1ccccc1-n1c(SCc2nc(N)nc(N)n2)nnc1-c1ccc(Cl)cc1 9647026 SVYDACAEQCVVPT-UHFFFAOYSA-N 452.975 4.353 0 40 JIAB COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccc(C)cc1 9666244 HDMLHJXFDFTZSB-UHFFFAOYSA-N 488.949 4.253 0 40 JIAB Cc1ccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9677719 NUCISJMLFNNGNR-XMMPIXPASA-N 483.615 4.215 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Cc1csc(N2CCCC2=O)n1 9727524 DBKPSILGWGFIRL-UHFFFAOYSA-N 471.586 4.324 0 40 JIAB CCCOc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)s2)cc1OCCC 9963534 SVGHZEUNOHFSHL-HNNXBMFYSA-N 489.059 4.477 0 40 JIAB CC[C@H]1CCCCN1C(=O)CN1C(=O)N(c2c(C)cccc2C)S(=O)(=O)c2ccccc21 10273808 ROTGKQZAGMKWRE-IBGZPJMESA-N 455.580 4.230 0 40 JIAB CC(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)NC3c4ccccc4-c4ccccc43)C2=O)cc1 11077204 OVLTURYHWZNOLA-NDEPHWFRSA-N 453.542 4.463 0 40 JIAB C[C@@H](Sc1nnc(N2CCCCC2)n1Cc1ccco1)C(=O)N1CCCc2ccccc21 11484683 OJSCCZCFSUPNHF-GOSISDBHSA-N 451.596 4.370 0 40 JIAB O=C1c2ccccc2-c2ccc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc21 11715672 BPCXSKOSAYWMBB-UHFFFAOYSA-N 454.482 4.118 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccco3)ccc2OC)cc1Br 12526249 LMFVXGQFEHDUEX-UHFFFAOYSA-N 481.324 4.112 0 40 JIAB Cc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)[C@H](C(=O)NC1CCCCC1)c1cccs1 12710898 KZEVWJHIKQKHPY-FQEVSTJZSA-N 497.646 4.031 0 40 JIAB CCCCN(C)C(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccc(OC)c(OC)c1 12743378 LWQMEJONPNSCPO-PXDATVDWSA-N 454.567 4.455 0 40 JIAB CCN(CC)[C@H](CNC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1)c1cccc(OC)c1 12768483 PFOXPDWAXRSSBA-JOCHJYFZSA-N 496.073 4.192 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(CCOc4ccccc4)CC3)c3c(C)noc3n2)cc1 12794169 RDXZKIFOSXBWJT-UHFFFAOYSA-N 456.546 4.343 0 40 JIAB CCOC(=O)c1cc2cc(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1 12949197 JGRVBJRRTCUDBE-UHFFFAOYSA-N 459.468 4.321 0 40 JIAB O=S(=O)(c1ccc(Cl)c(NC2=NN=C(c3cc4ccccc4o3)CS2)c1)N1CCOCC1 13109545 FAJNJUHEFRWPTN-UHFFFAOYSA-N 490.994 4.026 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 13113356 GTEAPVXVLIKOJG-HXUWFJFHSA-N 493.629 4.276 0 40 JIAB COc1cccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccccc2Cl)n3C)c1OC 13567506 KUEFEDLXZKEYHS-OAHLLOKOSA-N 471.966 4.217 0 40 JIAB O=C(CCn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O)N1CCN(Cc2ccccc2)CC1 13749976 VSJJDZVBIUKBKS-UHFFFAOYSA-N 487.003 4.451 0 40 JIAB O=C([C@@H](Sc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 14128736 UKKDPZIYAICETM-QHCPKHFHSA-N 471.586 4.081 0 40 JIAB O=C([C@H]1Cc2ccccc2CN1C(=O)COc1ccc(OCc2ccccc2)cc1)N1CCCC1 14169003 RKEQQLSWPQCFTF-HHHXNRCGSA-N 470.569 4.220 0 40 JIAB Cc1csc(SCc2c(C(=O)N3C[C@@H](C(N)=O)Oc4ccccc43)oc3ccccc23)n1 14171517 BAIFIHYUSUASQD-IBGZPJMESA-N 465.556 4.383 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 17050754 PDVWPPJHWQYITR-UHFFFAOYSA-N 486.615 4.254 0 40 JIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCC(=O)N1CCN(c2ccccn2)CC1 18161621 YRWPGCHFSRJSMB-MUUNZHRXSA-N 479.584 4.155 0 40 JIAB CCN(CC)C(=O)c1cc(C)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2-c1ccccc1 19625470 XNAJHOVHUKWPOY-UHFFFAOYSA-N 476.964 4.040 0 40 JIAB O=C(Nc1ccc(Br)cc1F)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 19868410 CMHLQYQDAVSKBC-UHFFFAOYSA-N 489.794 4.422 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)Nc3ccccc3N2C(=O)c2ccccc2C)cc1 19898578 QQYQMUXWNPHRFJ-QHCPKHFHSA-N 471.513 4.168 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 19934135 BIUISCBCMVPGJA-IBGZPJMESA-N 468.575 4.085 0 40 JIAB COc1ccccc1CN(C)C(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 20106973 LAWDWSCVFPXPQQ-UHFFFAOYSA-N 452.576 4.242 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(CCCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O 20121385 DHTBRNLDFQKJAQ-NRFANRHFSA-N 454.619 4.002 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)c1 20355982 DXUXGTGMZYLURC-UHFFFAOYSA-N 487.541 4.068 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)CCc2ccc(OC)c(OC)c2)cc1OC 20456419 QLBWRNCFJUFRQI-UHFFFAOYSA-N 492.572 4.265 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 20487518 AIWIFLPOVLQFCY-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc(-c2nnn3c2nc(O)c2ccc(C(=O)NCc4ccc(SC)cc4)cc23)cc1 21867802 TZQYGTJQBIOVQE-UHFFFAOYSA-N 471.542 4.311 0 40 JIAB CCCOc1cccc(C(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)c1 22536491 GLUSFYRWGNHZPF-UHFFFAOYSA-N 454.567 4.323 0 40 JIAB COc1ccc(OCCN2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1 22786115 DQDJACXFMWZMEX-JOCHJYFZSA-N 459.590 4.386 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3ccccc3Cl)CC2)cc1 24609232 UGVQVNRDNJEHIE-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2cc3c(s2)-c2ccccc2OC3)c1 24760707 XYYFHOLYQWJBGL-UHFFFAOYSA-N 458.561 4.296 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 25045622 ARSWIAHIQHGECF-UHFFFAOYSA-N 476.576 4.468 0 40 JIAB Cn1c(SCc2nc(CNC(=O)c3ccccc3)no2)nc2sc(-c3ccccc3)cc2c1=O 25058716 BYURODWQXGDDDZ-UHFFFAOYSA-N 489.582 4.267 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3cccc(C)c3)c2=O)=N1 28632580 PHELKAPRLUZQLO-QXHVWWCLSA-N 465.578 4.182 0 40 JIAB O=C(NCC(F)(F)F)c1ccc(CN(C(=O)Cn2c(-c3cccs3)n[nH]c2=S)C2CC2)cc1 29383352 ZDNUIKLLFAKOSA-UHFFFAOYSA-N 495.552 4.152 0 40 JIAB NC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)cc1 33618079 ZYBQSZQOJFGXOY-VKAVYKQESA-N 467.481 4.209 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCCc3ccccc3)n2)cc1 35682991 VITZRXALXCMQNY-JOCHJYFZSA-N 488.613 4.047 0 40 JIAB COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccc(SC)cc5)n4ccn3n2)cc1 38487374 WJQLYFRQUKHXAD-UHFFFAOYSA-N 472.574 4.024 0 40 JIAB CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 44845874 XNUZXPYRGFUXOV-DEOSSOPVSA-N 492.572 4.481 0 40 JIAB CC(=O)Nc1ccc2c(COC(=O)[C@@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc(=O)oc2c1 62422963 JMJQAOBNGDMXDK-QGZVFWFLSA-N 482.920 4.000 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(F)c3)Oc3ccc(Cl)cc32)cc1 64986168 HJTYKRULTYCSMB-OAQYLSRUSA-N 460.914 4.383 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccco3)c(=O)c2[nH]1 67236239 CCOQXGACDLZQAU-UHFFFAOYSA-N 462.453 4.424 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3ON2C)ccc1OCc1ccccc1 102759654 HCHROLJAJNGXMU-DSNGMDLFSA-N 476.504 4.280 0 40 JIAB COc1ccc(CCNc2ccc(C(=O)O)cc2S(=O)(=O)NC2CCCCCC2)cc1OC 217451685 DRMVNYLTJHYAAC-UHFFFAOYSA-N 476.595 4.058 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccc2ccccc2c1)S(=O)(=O)c1ccccc1 222755056 KPVATHVEDWLENH-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)c2ccccc2O1 223053879 ICCMGCFVBAUIQC-GOSISDBHSA-N 495.439 4.414 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2 223242788 DJWCPQWVTYSOQZ-VGOFRKELSA-N 461.027 4.248 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2ccc(C)c(C)c2)cc1 223867178 XOWKHLHOJLSXHN-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB CC(C)Oc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)c1 223927764 DQOVFWXZVDFZHA-UHFFFAOYSA-N 495.026 4.142 0 40 JIAB CCCc1ccc(OCCNC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1 224238139 FGODBDBOSPNHEZ-UHFFFAOYSA-N 458.605 4.335 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(OC)cc1 224288189 DVJZSJJPAWUZAI-AREMUKBSSA-N 478.564 4.379 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(OC)c(C)c1 224545992 VPDMWUPUJMOIHY-NRFANRHFSA-N 465.015 4.325 0 40 JIAB O=C(NCc1cccc(CN2CCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 224613243 GVENSFSKRHRBSX-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c(I)c1 225020802 DEUYOMULQGZXQG-UHFFFAOYSA-N 498.386 4.417 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2F)cc1NC(=O)C(C)C 225141676 GUBJRUNXXAQVCV-UHFFFAOYSA-N 456.630 4.354 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)CN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 225377013 QZLHUTGKDIGZRA-UHFFFAOYSA-N 452.576 4.382 0 40 JIAB Cn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccc(Cl)c(Cl)c3)ccc21 225673973 ACRZOICWCWDLHI-UHFFFAOYSA-N 463.433 4.119 0 40 JIAB Cc1nn(C)cc1C(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257208202 BLDAKUNPEJGODI-OFVILXPXSA-N 495.023 4.340 0 40 JIAB COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccc(-n4nc(C)cc4C)nc3)C2)n1 257248401 JDMFZQPUTXQJSK-OAQYLSRUSA-N 484.560 4.495 0 40 JIAB O=C1CCCC(=O)N1CCC(=O)N1CCCC[C@@H]1c1n[nH]cc1-c1ccc(C(F)(F)F)cc1 257320314 VWFGHJMLSUGEDE-GOSISDBHSA-N 462.472 4.078 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1Cl 260915054 CIGGGCOSYYZKNC-QGZVFWFLSA-N 467.031 4.296 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2 260917462 DJWCPQWVTYSOQZ-VGSWGCGISA-N 461.027 4.248 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1 408615758 RUHMFCLMYRMFEV-FQEVSTJZSA-N 459.521 4.310 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2ccccc2)cc1 408618725 FHWYGRGLQMSISA-UHFFFAOYSA-N 472.994 4.246 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(Cl)cc3)CC2=O)cc1 408637000 FCWVSDWHYXVLCQ-SFHVURJKSA-N 457.910 4.076 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)cc1 408637255 YUGDKLACDDGNBN-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408659904 KXJNKIUTOBOBTG-LJQANCHMSA-N 468.509 4.371 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@H]21 408661521 XFYCOKKYTPQWBX-YFROIQMUSA-N 477.369 4.492 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C(C)[C@@H](C4)[C@H]3C2=O)cc1 408670069 XARBKVVDKVHAKB-HYLPIGKTSA-N 486.568 4.309 0 40 JIAB Cc1cccc(CSCCNC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)c1 408921030 RBUAJDSFRMRMDD-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 409164184 DSASHZLQPDIWIC-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1Cl 409248660 HUKZPHDKKNPSOL-UHFFFAOYSA-N 458.967 4.398 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1Cl 409390262 KJHLWANFBZSVCH-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB COc1ccc([C@@H]2CN(C(C)=O)CCN2C(=O)c2ccc(C)c(NCc3ccncc3)c2)cc1 585262058 AODOJQAIUNYJAQ-SANMLTNESA-N 458.562 4.056 0 40 JIAB CC(=O)NCCCOc1ccc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)cc1 585280103 JPOWWEOCVUOGQV-UHFFFAOYSA-N 481.420 4.304 0 40 JIAB COCC(=O)N1CCCN(C(C)C)CCN(C(=O)CCCOc2ccccc2F)Cc2ccccc21 643555312 ZGDLIAPWXZWYKN-UHFFFAOYSA-N 499.627 4.107 0 40 JIAB COc1ccc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@@H](C)NC3=O)CC2)cc1 643571448 MWFUCVSOANGIJB-HXUWFJFHSA-N 450.579 4.228 0 40 JIAB CN1CCC[C@H](CCNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)c2ccncc2)C1 643583846 CZJSJKMSWAAFBA-HSZRJFAPSA-N 491.680 4.244 0 40 JIAB C[C@@H]1CCc2cc(F)ccc2N1C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 905673 HIWYXYYREBUZKO-APWZRJJASA-N 467.566 4.175 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCc3ccccc32)cc1 909912 RPUPHTSHPFQISZ-MHZLTWQESA-N 492.583 4.340 0 40 JIAB Cc1ccc2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccccc3)c(=O)[nH]c2c1C 926620 VYKAYVAYTFYXOJ-UHFFFAOYSA-N 478.600 4.425 0 40 JIAB CCOC(=O)COc1ccc(/C=C2\NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 1130778 QNZOCEYBJCJFDK-SXGWCWSVSA-N 479.714 4.142 0 40 JIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1C 1410932 RXDYJXRRGFECHD-UHFFFAOYSA-N 488.201 4.426 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1 2093592 JNICWLUKFOTQGL-LBNVMWSVSA-N 465.553 4.104 0 40 JIAB biogenic CC(=O)Nc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)c1 2633168 XJVDDYXSQZJCMI-UHFFFAOYSA-N 457.939 4.376 0 40 JIAB C[C@@H](Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 8774698 RFBPLZZVEFTOML-CYBMUJFWSA-N 498.051 4.090 0 40 JIAB aggregator CCNC(=O)NC(=O)[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 8860866 JONXZJCBYCMBPO-FQEVSTJZSA-N 461.547 4.266 0 40 JIAB CCCC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)cc2)C1=O 9130911 JTKAPFAOZOWRBX-SANMLTNESA-N 466.557 4.392 0 40 JIAB O=C([C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 9463880 ICUUZYJJQFUWGK-QFIPXVFZSA-N 460.559 4.279 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1 9468082 SAJRFHXIIWZLGF-UHFFFAOYSA-N 493.629 4.234 0 40 JIAB Cc1ccc(-c2csc3ncnc(SCC(=O)NCc4c(C)cc(C)[nH]c4=O)c23)cc1 9477426 UOSVWAYPMXCJHA-UHFFFAOYSA-N 450.589 4.380 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCOCC1 9493677 OXJJWULSLUPJJS-UHFFFAOYSA-N 496.589 4.285 0 40 JIAB O=C(COC(=O)CCn1cccn1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2 9497591 ZSGNJABLSADDFI-UHFFFAOYSA-N 486.981 4.301 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)c1 9518986 ARLXGZLQWSHXOQ-OJLWIZQOSA-N 455.562 4.015 0 40 JIAB COc1ccc(NC(=O)/C=C2\SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc1 9705097 RLTGWGZUXCIQHQ-MOSHPQCFSA-N 461.499 4.005 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1)c1cc2ccccc2o1 9724844 VAYWGAOXKJAVEA-HNNXBMFYSA-N 464.499 4.453 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)NC1CCCCCC1 9831323 KTJOWOIJPOVNIH-UHFFFAOYSA-N 461.541 4.003 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1 9864917 WXBBXDBGNQEYLO-UHFFFAOYSA-N 478.549 4.144 0 40 JIAB CC(C)[C@H](NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)c1ccc2c(c1)OCCO2 9953638 SXXJFUFHHMJGFV-QFIPXVFZSA-N 481.599 4.471 0 40 JIAB Cc1cc(C)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)c(C)c1 9974010 BMPRIMKEKDPFBW-KRWDZBQOSA-N 465.413 4.414 0 40 JIAB O=C1OC(c2ccco2)=N/C1=C/c1cc(Br)ccc1OC(=O)c1ccc2c(c1)OCO2 10041882 XZXFFMXAYODYFU-OQLLNIDSSA-N 482.242 4.335 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 10110942 FLWDBBPSISFKQA-UHFFFAOYSA-N 482.602 4.393 0 40 JIAB Cc1cc(NC(=O)[C@H](C)Sc2nnc(COc3ccccc3F)n2-c2ccccc2)on1 10645861 VWLONTGMCGTANX-HNNXBMFYSA-N 453.499 4.401 0 40 JIAB O=C(CCc1ncc(-c2ccc(Cl)cc2Cl)o1)NCc1ccc(N2CCOCC2)nc1 10720030 DGPUQEZVQCNSFM-UHFFFAOYSA-N 461.349 4.129 0 40 JIAB CC(C)Sc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1-c1ccccc1Cl 11422107 FIDYHICKPWCJIS-UHFFFAOYSA-N 479.027 4.109 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2cc1NS(=O)(=O)c1cccs1 12541669 OWTVUWWUPAZPNV-UHFFFAOYSA-N 466.540 4.361 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1 12568528 LVDJGOAVJODPCC-SFHVURJKSA-N 462.575 4.046 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1 12599527 CJFKTWLZNJRHFX-UHFFFAOYSA-N 465.435 4.062 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)/C=C/c3cc(Br)ccc3F)CC2)c1C 12783143 UFJXTIMVWQILFL-RMKNXTFCSA-N 474.374 4.001 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)/C(=C/c1ccccc1)NC(C)=O 13100354 AUFZAQGCKYJCOF-STZFKDTASA-N 492.553 4.251 0 40 JIAB C[C@@H](NC(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O)c1ccc2c(c1)CCCC2 13112921 SEMHBJWOPFAAIH-DFXYEROKSA-N 481.596 4.433 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)c2)cs1 13128109 IYJFBDDHNXDNJN-UHFFFAOYSA-N 464.576 4.230 0 40 JIAB CCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500880 QMLNAKPFLJAXLR-AZGAKELHSA-N 486.620 4.394 0 40 JIAB Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(c3ccccc3F)CC2)cc1 13504753 SDHDMIBMEKWKMR-RUZDIDTESA-N 460.532 4.220 0 40 JIAB C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13551303 QBYUNVOYXHFVKC-RNUWVRCESA-N 483.715 4.427 0 40 JIAB biogenic O=C1c2ccccc2C(=O)N1Cc1nc2c3c(-c4ccco4)c(-c4ccco4)oc3ncn2n1 13575783 AJXXJPIMKDSIQQ-UHFFFAOYSA-N 451.398 4.187 0 40 JIAB COc1ccc2c(c1)c1nc3n(c(=O)c1n2CC(=O)Nc1cccc(Cl)c1)CCCS3 13592044 BKPSIZBOCZOYQE-UHFFFAOYSA-N 454.939 4.148 0 40 JIAB O=C(CCn1cncn1)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 14122918 BWOACSLNRZBMGE-UHFFFAOYSA-N 481.965 4.222 0 40 JIAB O=C(Cc1csc(-c2ccsc2)n1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1 14201362 AFTNNXURFMZGSH-UHFFFAOYSA-N 459.574 4.124 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 14235122 ICHPZOUEOWLBEO-UHFFFAOYSA-N 491.592 4.168 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(SCc4ccccc4)s3)CC2)cc1 14582386 IYIOUZNPRFQHCU-UHFFFAOYSA-N 488.660 4.178 0 40 JIAB CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 15953871 CDZRYNQLEUMRFT-WAIKUNEKSA-N 476.529 4.196 0 40 JIAB biogenic COc1ccc(-c2nc3nc(O)cc(NC(=O)C(c4ccccc4)c4ccccc4)n3n2)cc1 16976997 TVWUIEJDGCFOSE-UHFFFAOYSA-N 451.486 4.276 0 40 JIAB O=C(CSc1nc(NC2CC2)c2ccccc2n1)Nc1cc(Cl)ccc1-n1cncn1 17736297 MBMRZDDZXJYTRJ-UHFFFAOYSA-N 451.943 4.169 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 20008283 URKVSQGXOVUDTK-ZHRRBRCNSA-N 460.958 4.246 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H]3CCCc4ccccc43)cc2)c1 20020218 NWRFTMUJUHBJFF-XMMPIXPASA-N 450.560 4.368 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1OC 20041228 VHKMALVCBVYDOS-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449605 JRVAHQJTLMQKQD-OAHLLOKOSA-N 470.522 4.235 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCC[C@H](C)C4)cc3)cc2)n1 20456050 OQAKYWLPCPDGFY-SFHVURJKSA-N 479.606 4.070 0 40 JIAB O=C(CCCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)N1CCN(c2ccc(Cl)cc2)CC1 20458058 GSDBHBHNFCXTQF-UHFFFAOYSA-N 489.447 4.161 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 20574220 LGZWKCRZBVSNGT-VWLOTQADSA-N 479.508 4.191 0 40 JIAB Cc1oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc2c(=O)c1-c1ccc(Cl)cc1 20716158 YDGHWLHRSZAGCL-IBGZPJMESA-N 457.910 4.416 0 40 JIAB COc1ccc2c(C)c(CCC(=O)Nc3nc4cc(OC)c(OC)cc4s3)c(=O)oc2c1 21560424 MXOGOWJVDAIGCG-UHFFFAOYSA-N 454.504 4.308 0 40 JIAB CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1 21577006 CPNLUYVFZNXQRN-UHFFFAOYSA-N 450.564 4.008 0 40 JIAB COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1nnnn1-c1ccc(C)cc1 22108289 IJEUFNWQRCZWDA-UHFFFAOYSA-N 468.561 4.372 0 40 JIAB CCOc1ccc(C(=O)NC(=S)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(OC)c2)cc1 22711671 HPGJOWXQLRBHBT-UHFFFAOYSA-N 475.526 4.021 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)c(F)c3)N3CCN(c4ccccc4)CC3)c(O)n2n1 22854590 MXZRBRRPTLQCTF-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(F)cc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 23181983 GXTNSQOJNGOIDL-UZUQRXQVSA-N 477.602 4.257 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NC(c3ccccc3)c3ccccc3)CC2)cc1 24609331 WHAXTDPVDQOMIP-UHFFFAOYSA-N 462.615 4.443 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2ccccc2)c2ccccn2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](C)C1 26556548 OMVNPHFONDMTGF-UNVFRBQDSA-N 493.629 4.276 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)cc1Cl 32450332 VTJUASOUKBXSLA-LBPRGKRZSA-N 450.720 4.053 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)cc2c1N(C)S(=O)(=O)c1ccccc1-2 33272031 SCFUPQXFITUEEC-UHFFFAOYSA-N 463.559 4.191 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cccc(OC)c3OCc3ccc(Cl)cc3)C2=O)o1 33735719 XOPKHRMPAPJYPS-XDHOZWIPSA-N 496.903 4.400 0 40 JIAB O=C1/C(=C/c2ccco2)N=C(SCn2nnc3ccccc3c2=O)N1c1ccc(OC(F)F)cc1 35086116 YKHRAEXPTKPHMD-UNOMPAQXSA-N 495.467 4.121 0 40 JIAB O=C(c1cccc(S(=O)(=O)NCc2cccs2)c1)N1CCC(OCc2ccccc2)CC1 40017870 OAHDVGHKJJZKQL-UHFFFAOYSA-N 470.616 4.048 0 40 JIAB CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)cc1 40058719 OCQGMFTYLFIBBL-UHFFFAOYSA-N 451.397 4.099 0 40 JIAB COC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1cc(C)cc(C)n1)C(F)(F)F 55214942 WYBPDFATDSXZHY-QGZVFWFLSA-N 450.244 4.279 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 57641443 ILUDZJHIBYAHMI-JTHBVZDNSA-N 466.630 4.409 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccn1-c1cccc(I)c1 62621127 DPKIXYPYKMTLNA-UHFFFAOYSA-N 487.341 4.409 0 40 JIAB O=C(Cn1c(=O)n(CCc2cccs2)c(=O)c2ccccc21)Nc1ccccc1C(F)(F)F 67689504 FHCOQWIHVVTSRV-UHFFFAOYSA-N 473.476 4.125 0 40 JIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(Cc3nnnn3-c3ccc(C(F)(F)F)cc3)C2)cc1 78733151 HWLXXNNPQDEQBF-KRWDZBQOSA-N 473.503 4.023 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2C[C@@H]3CCC[C@@H](C2)C3=O)cc1 103137771 AKRUYHNYHFVTGN-WATLYSKOSA-N 474.557 4.312 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)COC(=O)/C(=C\c3ccccc3)NC(C)=O)ccc21 104371513 HXLFJZJFENAMPV-HZHRSRAPSA-N 455.514 4.473 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 107688872 TZOZOCRQTNIGGA-SFHVURJKSA-N 481.622 4.074 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 222552216 NSOQFVKLIDVGNU-XMSQKQJNSA-N 454.567 4.079 0 40 JIAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 222850959 RWYPALPEQILUAM-UHFFFAOYSA-N 488.565 4.123 0 40 JIAB CC[C@H](NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1)c1ccc2c(c1)CCCC2 223090371 BMZCNDSDQQEYGO-QHCPKHFHSA-N 488.675 4.189 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 223265576 GBRWUHXYMRSRPL-QFIPXVFZSA-N 452.595 4.421 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 223465785 KFWRDGARUYBLDK-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](c2ccccc2)N(Cc2ccc(F)cc2)C(C)=O)cc1OC 223472984 PCCZZRTVQONLFY-AREMUKBSSA-N 464.537 4.292 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1cccc2ccccc12)c1cccc(Cl)c1 223557272 CYXYOXPDOSZDDR-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB C[C@@H](NC(=O)COc1ccc(C(C)(C)C)cc1Br)c1ccc(S(C)(=O)=O)cc1 223861438 HRSWYKJBUSBQFV-CQSZACIVSA-N 468.413 4.406 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224530719 KGUOXIKZCXXJLU-DEOSSOPVSA-N 492.085 4.495 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 224582050 QZHJGAWKIDBJRS-OAQYLSRUSA-N 477.399 4.088 0 40 JIAB CCOc1ccc(C(=O)Nc2cc(C)ccc2OC)cc1CN(C)S(=O)(=O)c1ccccc1 224814727 IBMLEURWDKIEEC-UHFFFAOYSA-N 468.575 4.475 0 40 JIAB Cc1cccc(C)c1N(Cc1ccc(C(=O)NCCCN2CCCCCC2)cc1)S(C)(=O)=O 224984257 SGUMZMSXNOAGQI-UHFFFAOYSA-N 471.667 4.266 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1F 225350795 ZAPYRKXRFQCMSM-QHCPKHFHSA-N 456.558 4.469 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC)cc1OCC 225491526 AVLHULWVDFIZLS-KRWDZBQOSA-N 491.426 4.342 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)c1 225507891 DWSBQCVZXHUREC-KRWDZBQOSA-N 454.548 4.020 0 40 JIAB Fc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1 225947225 JPWQRSKVTDPDDL-UHFFFAOYSA-N 491.640 4.029 0 40 JIAB CC1CCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 226012457 NIIHXZCDRFMOMK-GOSISDBHSA-N 482.654 4.165 0 40 JIAB COc1ccccc1N(CN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C1=O)C(=O)c1ccc(Cl)cc1 226400033 ZTDVDZJDXPJTNP-PLFDUVPRSA-N 462.933 4.006 0 40 JIAB COc1ccc(CN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)O)c(OC)c1 257208426 BMCOFEFWFPIQQO-UHFFFAOYSA-N 453.466 4.149 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)cc1 260752114 XLADWLXPTBJSNP-GCJKJVERSA-N 452.576 4.127 0 40 JIAB O=C(O)C[C@H](O)c1cc(Br)c(Br)c(Br)c1Br 309350896 DISBHABZCQWQDH-YFKPBYRVSA-N 481.760 4.245 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3Br)C2)c(C)c1 408551403 HTTXWJVXYTVRDY-KRWDZBQOSA-N 465.413 4.414 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)cc3)C(=O)[C@H]21 408657680 HLXFBBCZVQQRME-BKMALILDSA-N 478.932 4.146 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408660511 LVUZILWCHWATGA-BKOMJCAWSA-N 485.323 4.100 0 40 JIAB C[C@H](C(=O)Nc1nccs1)N1C(=O)[C@@H]2[C@@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408665551 TZNAZLINNPBVIC-NXVZNOIVSA-N 498.391 4.063 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)CCCC(=O)Nc1ccc(Br)cc1 408668458 TZQVLGJGZMBMFP-UHFFFAOYSA-N 483.746 4.402 0 40 JIAB COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1C(=O)N1CCC(C)CC1 408706418 PEIAVQRQVWJJNP-UHFFFAOYSA-N 483.055 4.291 0 40 JIAB O=C(Oc1ccc(I)cc1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 408722132 OXCFCECDSVENGK-UHFFFAOYSA-N 469.234 4.311 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)ccc1O 408882694 NNLVCMFDRSUCCY-IUXPMGMMSA-N 482.436 4.103 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(OC)c2)C1=O 409015005 QWLCXLWQLUUYFI-PVGUKEHMSA-N 459.495 4.401 0 40 JIAB CC(C)OCCCNC(=O)CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1 409322353 JKJJAMAJFAHYLV-UHFFFAOYSA-N 473.422 4.116 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 409346665 PGGBYZNNFMJPBS-UHFFFAOYSA-N 463.485 4.229 0 40 JIAB CCCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1 507320358 SOYKZXPMUAHGGL-QWHCGFSZSA-N 485.366 4.173 0 40 JIAB Cc1cccc(-c2cccc(CNC(=O)[C@@H](CCS(C)(=O)=O)NC(=O)c3ccccc3Cl)c2)c1 524224335 DEORHBTUMQNVBM-XMMPIXPASA-N 499.032 4.165 0 40 JIAB O=C(Nc1ccccc1)[C@H]1CCc2ccccc2N1C(=O)CS(=O)(=O)Cc1ccc(Cl)s1 588794662 DWPBVMNLOZXPHT-HXUWFJFHSA-N 489.018 4.303 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2nc(O)[nH]c2c1 620007465 HCHAURBXUVDBFD-JDTJGJDQSA-N 486.616 4.390 0 40 JIAB CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)cc(C)c2cc1CC 627808 JIBMQAGGWAOLFU-HXUWFJFHSA-N 457.548 4.025 0 40 JIAB CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)C1 784703 GCTCTCCGHMRODC-KWMCUTETSA-N 473.573 4.352 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 925015 NGHUBFIOILCWGD-UHFFFAOYSA-N 494.598 4.388 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 952527 XBWGBOASUVZNSX-UHFFFAOYSA-N 456.498 4.462 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccncc2)c1C 1376215 MGSGPOQFTJLDMS-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c(OC)c1 2388331 BHRGVMRJFVQNEN-UHFFFAOYSA-N 454.483 4.331 0 40 JIAB O=C(COC(=O)c1ccc(F)cc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3248307 GIVIOYBHNHJBPQ-UHFFFAOYSA-N 460.811 4.130 0 40 JIAB COc1cc(-c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)o2)cc(OC)c1OC 4165143 MNSRIIZIEQAZQP-QGZVFWFLSA-N 487.578 4.335 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(OC)cc2)cc1 6089879 OUPMRCCBLQOMHA-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB CC(C)c1ccc(N(CC(=O)NC(C)(C)C)C(=O)c2snc(C(=O)NC3CCCCC3)c2N)cc1 6190783 FXMAEVOLSCNEMW-UHFFFAOYSA-N 499.681 4.473 0 40 JIAB CCOCCCN(C(=O)[C@H]1COc2ccccc2O1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 6600053 XJBZJHKZBZQRPH-FTJBHMTQSA-N 498.595 4.411 0 40 JIAB CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nc(S(=O)(=O)CC)ncc1Cl 8611943 XFHCMWTVRZNVMX-UHFFFAOYSA-N 479.967 4.081 0 40 JIAB CC(C)OCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1 8810589 FYQMPIHOAZUPON-UHFFFAOYSA-N 463.358 4.478 0 40 JIAB Cc1sc2nc([C@@H](C)OC(=O)c3ccc4c(c3)C(=O)N(CCC(C)C)C4=O)[nH]c(=O)c2c1C 8824159 YXABZSWAHDUMJK-CYBMUJFWSA-N 467.547 4.162 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCCCCC3)C2=O)[C@H](C)Cc2cccs2)cc1 8882116 BEXXPTLQUGZJDB-LJQANCHMSA-N 483.634 4.361 0 40 JIAB Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)cc12 8943885 XIEXKFAIKPGLDE-OAHLLOKOSA-N 486.594 4.074 0 40 JIAB COc1ccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 9046594 KOOCUDMIXRMIQM-UHFFFAOYSA-N 474.513 4.410 0 40 JIAB O=C(CN1CCN(c2ccccc2F)CC1)Nc1oc2ccccc2c(=O)c1-c1ccccc1 9129560 ZMYIBQXHKORISR-UHFFFAOYSA-N 457.505 4.360 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(C)c3)c2=O)OCO4)cc1 9225467 QGGXFTZASRWSEI-UHFFFAOYSA-N 471.513 4.298 0 40 JIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9338782 XEJMRZKYNOZHSU-UHFFFAOYSA-N 486.937 4.228 0 40 JIAB CCN1C[C@H](CN(C)CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)Oc2ccccc21 9339429 PERTXNBYQOZRTP-QFIPXVFZSA-N 488.588 4.105 0 40 JIAB O=C1[C@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@@H](c5ccc(F)cc5)[C@H]34)[C@@H]2C(=O)N1c1ccccc1 9347939 XYZBWZHTRKBXFK-NPBKEMFKSA-N 478.570 4.253 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(C)c(C)c3)s2)cc1 9364523 QVGIEWXNZJMRME-UHFFFAOYSA-N 470.576 4.315 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3Cl)c2)C[C@@H](C)O1 9396732 MLXYTGNKLMFSAW-CHWSQXEVSA-N 487.803 4.153 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c1C 9466082 AUBBBTZEEJPJNO-ZDUSSCGKSA-N 469.489 4.162 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc(OC)c1OC 9569281 ALJOQUODDMVSRY-UHFFFAOYSA-N 488.587 4.168 0 40 JIAB CSCC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1)c1nc2ccccc2[nH]1 9587561 KOSPYXCBSRVZDA-FCHUYYIVSA-N 474.586 4.334 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c(c2=O)SCC3)cc1OC 9603044 ODBRPQTZFHYJJG-UHFFFAOYSA-N 483.615 4.246 0 40 JIAB C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1nc(-c3ccc4c(c3)CCCC4)cs1)C2=O 9647777 KHOIBSJDIWCMCT-OYLFLEFRSA-N 452.580 4.128 0 40 JIAB O=C(NC[C@H](c1ccco1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 9712010 CMKPMPYOMKSWEW-OAQYLSRUSA-N 473.982 4.301 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1 9712292 SIRIGCRYUSZSNJ-GOSISDBHSA-N 475.570 4.206 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)c1ccc(NC(=O)c2ccccc2)cc1 9846680 OEGMNFWVLDQMBO-SFHVURJKSA-N 454.577 4.356 0 40 JIAB Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(Cl)ccc32)cc1 9856942 BYXUEYFAWQMPCO-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COc1cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)ccc1OC(=O)c1ccc2c(c1)OCO2 10041924 JDJHRQJODJNYOC-ODLFYWEKSA-N 457.438 4.296 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12541895 KPOSBDAGTIDBBE-CQSZACIVSA-N 456.545 4.037 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)nn2c1=O 12600936 SYHKIWZUOKMAIB-MRXNPFEDSA-N 489.623 4.042 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Sc1nccn1-c1cccc(C)c1C 12604237 LSRPRLCCGSWVDT-SFHVURJKSA-N 472.636 4.167 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@H](C)CCCC(C)C)nnc23)c1 12631945 KYQZBFPJNQVJSW-GOSISDBHSA-N 493.633 4.465 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccc(F)cc2nc1C 12809180 INMBMFWKUBXELP-UHFFFAOYSA-N 457.527 4.118 0 40 JIAB COCCN(CC(=O)Nc1cccc(C)c1C)Cc1nnc(-c2c(-c3ccccc3)noc2C)o1 13120823 BZXCFRPNBWAHTB-UHFFFAOYSA-N 475.549 4.404 0 40 JIAB CC(C)N(Cc1nnc(-c2ccccc2Br)o1)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O 13164608 WGZRMNWVXHYWFA-OYHNWAKOSA-N 490.402 4.168 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1OC 13503800 WARMQVROJXUAGE-RUZDIDTESA-N 462.598 4.107 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1 13506823 MAXUQXXBHURQKP-RUZDIDTESA-N 459.546 4.151 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N(CC)CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714914 YBPYNJSJHJBSSI-FQEVSTJZSA-N 466.003 4.005 0 40 JIAB CCOC(=O)N1CCC(NC(=O)CCN2C(=O)c3ccccc3[C@H]2c2c(C)[nH]c3ccccc23)CC1 13955494 BWYKHOLGJDHPTP-SANMLTNESA-N 488.588 4.149 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCc3ccc(Cl)nc3)CC2)c1C 14242036 SUILMAXVCIGJFO-UHFFFAOYSA-N 450.988 4.113 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1-c1cccs1 14704884 VTQUSJBIHDIZHN-UHFFFAOYSA-N 456.589 4.007 0 40 JIAB COc1ccccc1[C@H](CNC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCCC1 15690978 OQHRGDPVTLYKGH-DEOSSOPVSA-N 497.592 4.202 0 40 JIAB CCOC(=O)c1c(NC(=O)Cn2nc(Cc3ccc(OC)cc3)oc2=S)sc2c1CCC2 16768542 JWMQKIHFRLTJPN-UHFFFAOYSA-N 473.576 4.171 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(NC(C)=O)cc1 19929354 FAUUJIGDVVWINJ-UHFFFAOYSA-N 474.384 4.417 0 40 JIAB COc1ccc(OC[C@@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 19933688 BKKAQFFSXIIKBQ-MRXNPFEDSA-N 474.966 4.347 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19941516 RWMXONYKABECCN-AREMUKBSSA-N 499.663 4.184 0 40 JIAB COc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1cc(Br)cc(C)c1OC 20153407 MMYADOWQVJIVOP-UHFFFAOYSA-N 487.759 4.253 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCc3sccc3C1)CC2 22007505 QNXSZIKERXXGCH-DEOSSOPVSA-N 454.617 4.359 0 40 JIAB C[C@@H](Sc1nnc(-c2cccnc2)n1Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 22087400 LROMZFUEWFMZLT-JOCHJYFZSA-N 498.656 4.213 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCC2)c2cccc(Br)c2)cc1 22276204 RIKRIBWBSRZSHL-UHFFFAOYSA-N 465.413 4.402 0 40 JIAB Cc1nc(NC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)sc1Cc1ccc2c(c1)OCO2 29121188 YLQAHJYDASXEKT-UHFFFAOYSA-N 487.603 4.100 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(O)c(NC(=O)c3c(C)nn(CC(C)C)c3Cl)c2)cc1 29689032 LRZCIGJFKAGZKJ-UHFFFAOYSA-N 492.985 4.268 0 40 JIAB CCn1c(SCC(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccco1 32525982 DZKWSNRKHFNSLD-UHFFFAOYSA-N 450.568 4.111 0 40 JIAB Cc1nc2c(C(=O)N[C@H](C)c3ccccc3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 32616018 ACTGGCYLNIFXMW-QAPCUYQASA-N 480.615 4.319 0 40 JIAB CC(C)(C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1)c1cccs1 32915470 SXVKYXKVFJLSLZ-LJQANCHMSA-N 456.580 4.331 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2cc(-c3nc(-c4ccc(C)cc4)no3)ccc2=O)cc1Cl 33293121 KOMAKCRGNIXHMW-UHFFFAOYSA-N 480.908 4.183 0 40 JIAB CC(C)Cn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc(Br)cc3)nnc12 35531795 ZCESDRXLUVTKAA-UHFFFAOYSA-N 492.424 4.255 0 40 JIAB COc1ccc(S(=O)(=O)Cc2ccc(-c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)o2)cc1 38487041 NERKWPJMGIMYND-UHFFFAOYSA-N 486.502 4.005 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2C)c1 38757108 KUZGQMHMVPLEGH-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCC(=Cc2cccc(F)c2)CC1 40135709 ZKABJYFXIMIOKU-UHFFFAOYSA-N 493.398 4.349 0 40 JIAB COc1ccccc1N(C(C)=O)c1nc(COC(=O)[C@@H]2CCCN(c3ccccn3)C2)cs1 40151855 YVIYYGUEFGXARC-GOSISDBHSA-N 466.563 4.191 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1OC 44900774 VWIUDPDSPIBFNL-SFHVURJKSA-N 468.575 4.161 0 40 JIAB CCc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4ccccc4)no3)c2NC(C)=O)cc1 45895394 BLGSRFCKGMZWNC-UHFFFAOYSA-N 476.562 4.482 0 40 JIAB O=C(COc1ccc(Cl)cc1)NC[C@@H](c1ccco1)N1CCN(c2ccccc2F)CC1 56945737 XLRHMEXTLMCTAX-QFIPXVFZSA-N 457.933 4.131 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1 58161317 ZVUNTRIYPHEHJN-UHFFFAOYSA-N 451.592 4.035 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nc2ccsc2c1=O 67216374 WRJXNRNYUPTEAY-UHFFFAOYSA-N 480.571 4.145 0 40 JIAB O=C(CNc1ccc(C(=O)N2CCc3ccccc32)cc1)NCCc1ccc(OC(F)F)cc1 71847927 QTFBEWAXGLHDLK-UHFFFAOYSA-N 465.500 4.262 0 40 JIAB O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)N[C@H](Cc1ccc(Cl)cc1)c1ccccc1 84522571 OVSBEBXHYNKMOK-FBPBVXOASA-N 458.027 4.466 0 40 JIAB CC(=O)Nc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101094362 PBPMWGVUJFFCDH-DQCONPEVSA-N 470.957 4.369 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2OCC)c2ccc(F)cc2)cc1 108984342 VNAFLYUJCFTASZ-UHFFFAOYSA-N 472.538 4.457 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 138697057 DVNCDGQFWBQTIX-UHFFFAOYSA-N 481.332 4.459 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 222727208 ZQHUFKVFVZWENB-SCLBCKFNSA-N 487.405 4.187 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2cccc(N3CCCC3=O)c2)cc1 223086226 BLRDQCAATDCPIP-JWGURIENSA-N 461.543 4.293 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 223349718 WNEXAOABKYAANW-QFIPXVFZSA-N 498.023 4.438 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)cc1 223509366 GQSKYEYAHJCWDP-XZOQPEGZSA-N 455.543 4.138 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223515070 MSWLDQFJQOKOQG-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 223551043 XQHKNZQQEAKMKP-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccccn2)c1 223560432 FAJPUNZTTUIVRI-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccccc1C(C)(C)C)N(c1cc(C)ccc1C)S(C)(=O)=O 223724761 MGHCUFTYDSCJHO-NRFANRHFSA-N 460.640 4.341 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(Br)c(C)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 224227541 FLGVQBKXBOKWKV-LJQANCHMSA-N 483.428 4.108 0 40 JIAB COc1ccc(S(=O)(=O)NCc2cccc(CN3CCCCC3)c2)cc1C(=O)N1CCCCCC1 224666696 UJSNKLLTUKFJDE-UHFFFAOYSA-N 499.677 4.176 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)s2)c1 225227706 UZEIWAFATRPZRH-UHFFFAOYSA-N 478.599 4.490 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(N3CCN(c4ccccc4)CC3)cc(C(F)(F)F)n2)o1 225916470 DORCGWYREQXPPG-UHFFFAOYSA-N 476.528 4.210 0 40 JIAB COc1cccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2cc(C)ccc2OC)c1 226058708 SWMYTKJLSJQZQB-IBGZPJMESA-N 480.586 4.185 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccccc2F)Cc2ccccc2)cc1C 226060704 KXXMTUFCVCZSHE-UHFFFAOYSA-N 484.593 4.382 0 40 JIAB 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CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 408611470 XCPXUSFIPAUSIH-IBGZPJMESA-N 468.575 4.358 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 408654828 BTKYHPOZQBBSFK-JSNMRZPZSA-N 499.361 4.170 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3)C(=O)[C@H]2C1 408660886 LVTQOZSTJIWSIP-VDGAXYAQSA-N 478.932 4.144 0 40 JIAB COc1ccc(S(=O)(=O)NCCSCc2ccc(C)cc2)cc1C(=O)N1CCC(C)CC1 408705462 GLMRRFRVNLVWBY-UHFFFAOYSA-N 476.664 4.087 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCCSCc1ccco1 408920844 PGAASQNZHFKFQK-UHFFFAOYSA-N 464.996 4.178 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(C)cc2)cc1 409064267 BWMCYFQQAURLFJ-SEKQKOPYSA-O 462.957 4.063 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)Cc2cccc(C)c2)cc1 409067805 ZPPVMTDEYVNQDZ-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB CC[C@H](C)Oc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(N3CCOCC3)cc2)C1=O 409146276 SDBIMIRITVRCTK-RPNTZMPASA-N 495.601 4.376 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2nc(COc3ccc4c(c3)CCCC4)oc2=S)cc1 409165279 VUVLONYVIWRASR-UHFFFAOYSA-N 467.547 4.479 0 40 JIAB CC(C)n1nccc1[C@H]1CN(C(=O)C2(F)CCC2)C[C@@]12CCCN(Cc1ccccc1)C2=O 585106466 QAMCKSVCXVMFKY-BWKNWUBXSA-N 452.574 4.091 0 40 JIAB CN1CCN(C2CCN(Cc3ccccc3)CC2)CCOc2ccccc2Oc2ncccc2C1=O 643565026 BUJLZZBTDFSSII-UHFFFAOYSA-N 486.616 4.305 0 40 JIAB Cc1ccc2c(c1)Cc1cccc(c1)CN(C(=O)CCc1nnc(C(C)C)o1)CCOCCO2 643573437 ZWJMRKHSCROZHQ-UHFFFAOYSA-N 463.578 4.463 0 40 JIAB COc1ccc(-c2[nH]c(-c3cccnc3-n3cnc(Cl)n3)nc2-c2oc(C)cc(=O)c2O)cc1 1547211100 NAMQXFQLKRNFNK-UHFFFAOYSA-N 476.880 4.016 0 40 JIAB CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccn2)ccc1OCc1ccccc1 723983 ZTVVFWZHCRISPC-DEOSSOPVSA-N 474.586 4.491 0 40 JIAB Cc1cccc(C(=O)N[C@H](Nc2c(C)n(C)n(-c3ccccc3)c2=O)C(Cl)(Cl)Cl)c1 832945 NEBYKAQLEDFNKH-FQEVSTJZSA-N 467.784 4.331 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccccc3C(=O)OC)cc2c1 914142 GCOWEIVTWKBOKM-UHFFFAOYSA-N 496.610 4.330 0 40 JIAB CCC(=O)Nc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)ccc1C 928745 ZYNQXZUMEDISNQ-FQEVSTJZSA-N 495.605 4.217 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1Cl 1015032 SXJXOAXNHFNLBA-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)c5ccc(F)cc5)CC4)[nH]c32)cc1 1324747 YALIYSUGWIIUGO-UHFFFAOYSA-N 488.567 4.019 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2237679 SFTFZWOJJXAYSA-FVIVVMBBSA-N 469.541 4.013 0 40 JIAB CCCOC[C@H]1C[C@@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1 2277604 ZCWMTUHGUHJIQN-HBUDHLSFSA-N 450.944 4.431 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3Cl)CC2)c(Cl)cc1Cl 2388157 VITDLIVZXBVNHE-UHFFFAOYSA-N 471.797 4.409 0 40 JIAB COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)c(OC)c1 2403694 XFQSIMRCBRJOJF-UHFFFAOYSA-N 494.558 4.196 0 40 JIAB CCOc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCc3cc(OC)c(OC)cc3C2)cc1 3430016 ZKCWVYYXYUYTDE-UHFFFAOYSA-N 489.572 4.352 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCCOc2ccccc2)c1 3497270 CGYQPASCKGCYLS-UHFFFAOYSA-N 475.950 4.410 0 40 JIAB O=C(OC[C@@H](O)[C@H](O)[C@H](O)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1 4900559 RCGWQIOZNPGMCK-SGNDLWITSA-N 484.639 4.119 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)Nc1c(C)cccc1C)n2CC 6153653 UKAQMAYMLIHDSC-UHFFFAOYSA-N 474.652 4.434 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(Cc2cccs2)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1 6320900 OKHYMOKDXUXHOR-UHFFFAOYSA-N 496.610 4.384 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(CNc2ccc(C)cc2C)n1CC)c1ccccc1 6548432 JWKJABCBJBUSJL-UHFFFAOYSA-N 481.622 4.215 0 40 JIAB COc1ccccc1CNC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21 8609180 NGMYJKNMOQFXEL-UHFFFAOYSA-N 451.885 4.181 0 40 JIAB CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccc4c(c3)OCCCO4)c2)cc1 8725728 CPSKARBFZZTTIW-UHFFFAOYSA-N 466.515 4.104 0 40 JIAB COc1cc(Br)c([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cc(C)ccc2C)cc1OC 8843642 XAZWZFBYOBICFG-FQEVSTJZSA-N 474.355 4.350 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 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JIAB Cc1cccc(Oc2ccccc2NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)c1 9617014 CFLMRRBHOICASP-UHFFFAOYSA-N 495.601 4.127 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2 9640570 JLSIRIAEGKRGLZ-UHFFFAOYSA-N 469.582 4.365 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1 9723985 FRQNZOMKYVGQPN-UHFFFAOYSA-N 489.601 4.215 0 40 JIAB CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccco2)cc1 9934008 XHDQPNBCQBNBIU-QHCPKHFHSA-N 477.517 4.443 0 40 JIAB C[C@@H](c1ccccc1)N1C(=O)N[C@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C1=O 12401894 MVIPKBONDNRANB-YPMLDQLKSA-N 460.239 4.295 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CSc1nc2cc(C)ccc2[nH]1 12629595 FDRWDHRTRCTUSL-UHFFFAOYSA-N 488.635 4.175 0 40 JIAB CC(C)Cn1c(S)nc2cc(C(=O)NCC3(N4CCCCC4)CCCCC3)ccc2c1=O 12633882 ZPIFCONLGKSPPI-UHFFFAOYSA-N 456.656 4.260 0 40 JIAB CCOC(=O)Cc1csc(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)n1 12634716 LPGIEHLQWDQUAU-MRXNPFEDSA-N 483.615 4.471 0 40 JIAB O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 12732204 GPFOQKVKUBADNS-OAHLLOKOSA-N 499.445 4.339 0 40 JIAB COc1ccc(CN(C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C2CC2)cc1 12770346 DITOUUUZIIBKHQ-UHFFFAOYSA-N 496.551 4.306 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCCC1 12770440 YFRVTCNTHQBLCT-HSZRJFAPSA-N 470.013 4.154 0 40 JIAB Cc1nn(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1S(=O)(=O)N1CCC(C)CC1 12788709 GSSAQYWNWQUNRY-UHFFFAOYSA-N 492.951 4.231 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1OC 12912843 LHIXHHZNWKGDRH-UHFFFAOYSA-N 481.014 4.194 0 40 JIAB CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 13007046 XDGJUPPAELWPLO-UHFFFAOYSA-N 453.347 4.337 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498680 MARFYLOHNYDBNQ-DEOSSOPVSA-N 488.548 4.157 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)[C@@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)cc2c1 13500307 VONMSZNKGWFJED-AZGAKELHSA-N 486.620 4.402 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506648 UZBMLAGTNCASQF-DEOSSOPVSA-N 463.534 4.053 0 40 JIAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O)N1CCCc2ccccc21 13524518 MELXXMFNEBWGIV-RTBURBONSA-N 452.938 4.378 0 40 JIAB COC(=O)c1c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)sc2c1CC[C@@H](c1ccccc1)C2 13580077 JXHBEPATNBWZAM-CQSZACIVSA-N 461.495 4.306 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)c1 13646951 VEMBOXRPETXRMI-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 13675671 CAZSHHGJXXLPJQ-UHFFFAOYSA-N 482.602 4.038 0 40 JIAB CC[C@H](C(=O)Nc1cc(OC)c(Cl)cc1OC)N(c1cccc(Cl)c1)S(C)(=O)=O 13712751 XQBQRQQFEJEPGC-MRXNPFEDSA-N 461.367 4.194 0 40 JIAB Cc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(CCc4c[nH]c5ccc(Cl)cc45)C3)CC2)c1C 13944783 BMBZAUUNBPNLMW-OAQYLSRUSA-N 479.024 4.178 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@H](N3CCC(CCN4CCC(CC)CC4)CC3)C2=O)cc1 15080420 JIRJJKJMIGSPJU-VWLOTQADSA-N 455.643 4.331 0 40 JIAB Cc1nc(NC(=O)COC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c(Cl)cc1Cl 15279527 PLYCSNKWFIAAMU-UHFFFAOYSA-N 461.227 4.247 0 40 JIAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)Nc3cc(Cl)ccc3OC)c2)cc1 15590945 FTYIGCSCVGQABF-UHFFFAOYSA-N 460.939 4.088 0 40 JIAB CC1(C)CS(=O)(=O)N(c2cccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)C1=O 15858687 VYXQIQMZJIJVBB-UHFFFAOYSA-N 460.861 4.314 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)Cc3ccc(F)cc3)co2)s1 16047900 PSRXWPWNRRFLGO-UHFFFAOYSA-N 491.566 4.446 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccc2ccccc2c1 16142425 SPNJGMZKCMVXOW-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1 16479631 NMDYHBXPKWIVGH-UHFFFAOYSA-N 478.614 4.469 0 40 JIAB COc1ccc(-c2noc(-c3c(C)cc(C)n(CC(=O)Nc4cc(C)ccc4C)c3=O)n2)cc1 16840390 RPCDEGBSDVKCOP-UHFFFAOYSA-N 458.518 4.446 0 40 JIAB CN1CCc2c(sc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2-c2nc3ccccc3s2)C1 16916116 KQZMSFXILWRUDT-UHFFFAOYSA-N 488.594 4.247 0 40 JIAB C[C@@H](NC(=O)COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2o1 18972388 GIWFDOMZRCNTGV-MRXNPFEDSA-N 468.937 4.359 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl 20009424 WUFBATYDWCJDJW-HXUWFJFHSA-N 493.412 4.208 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 20036298 YYITVCADDWWFTI-UHFFFAOYSA-N 495.004 4.422 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCN(Cc1ccccc1)C3 20827208 FRMQNCZEBTZGRP-UHFFFAOYSA-N 491.638 4.330 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)cc1F 21200908 OXNAKXQIGXENGT-UHFFFAOYSA-N 478.929 4.478 0 40 JIAB O=C1CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2N1Cc1ccc(F)cc1 21662957 MSFCXIQSUFNNFN-UHFFFAOYSA-N 489.366 4.326 0 40 JIAB O=C(Cn1c2ccccc2n2c(=O)cc(-c3ccccn3)nc12)Nc1ccccc1C(F)(F)F 21663727 JDZRYQAVYKUHMA-UHFFFAOYSA-N 463.419 4.369 0 40 JIAB O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@@H]1CCCc2ccccc21 21866138 MYXQBWNXXLSEOQ-HXUWFJFHSA-N 461.484 4.054 0 40 JIAB COc1cc(C(=O)N[C@@H](C)c2ccccc2OC)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253775 MWZMATVPEDPNIB-SFHVURJKSA-N 498.601 4.170 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 22510553 GPQHQNGQLGXAIJ-GOSISDBHSA-N 485.433 4.202 0 40 JIAB COc1ccc([C@H](c2nnnn2C2CCCCC2)N2CCN(Cc3ccccc3)CC2)cc1OC 22928586 OPEXQWGNMGPDJU-AREMUKBSSA-N 476.625 4.103 0 40 JIAB CCc1ccc(C(=O)[C@H](C)Sc2nc3ccccc3c(=O)n2CCCN2CCOCC2)cc1 22955473 NDDZYSLYMKZVSH-IBGZPJMESA-N 465.619 4.045 0 40 JIAB COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3nc4ccccc4s3)nc12 22997842 HAXVVBLRHKSVQD-UHFFFAOYSA-N 498.630 4.292 0 40 JIAB COc1ccc(CN(C)C(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)cc1F 24727320 ZPLPZRDUYBWACN-UHFFFAOYSA-N 473.932 4.165 0 40 JIAB Cc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)o2)cc1 24752672 FRWGWAYXTUIAGH-UHFFFAOYSA-N 458.484 4.341 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCC(c3ccccc3)=N1)CC2 24787801 SXQBGGYRJXTPIM-SANMLTNESA-N 461.587 4.349 0 40 JIAB COc1ccc(NC(=O)[C@@H](OC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c2ccccc2)cc1 25785038 RDZBSTYOUYYOQL-XXBNENTESA-N 462.502 4.064 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3CCC[C@H](C(=O)Nc4ccccc4)C3)[C@@H](c3ccco3)C2)cc1 27570758 NKSXJLAMASCYPH-SQJMNOBHSA-N 486.572 4.317 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)N(C)CCCOc3ccccc3)c(O)c2)c1 31364384 RKZOSOXSYLTLDI-UHFFFAOYSA-N 464.518 4.203 0 40 JIAB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(OCC)cc3)c(OC)c2)SC1=S 32751915 FYUILBWFJCGLNF-STZFKDTASA-N 484.599 4.499 0 40 JIAB O=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@@H](C(=O)c2ccc(F)cc2)[C@@](O)(C(F)(F)F)N1 35092943 AYUJYCYFVGSBEE-GRDNDAEWSA-N 451.203 4.236 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3cccc(Cl)c3)CC2)c1 38487419 UFWQEMWQJDGVHJ-UHFFFAOYSA-N 476.023 4.473 0 40 JIAB CCOc1cccc(CNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 38755478 CDMFUMPNKJXYKS-UHFFFAOYSA-N 459.395 4.255 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)c1ccccc1 38774156 RDQCPLPIMFAPHJ-OAHLLOKOSA-N 471.966 4.455 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4cccc(Cl)c4)c3C)cc(=O)n2o1 41089626 DBJUVCWUTPXUIK-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc(CN3CCCCC3)cc2)S(=O)(=O)c2ccccc2)c1 44873472 LCLWSNHMWCWCTO-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB Cc1ccc(-c2csc3c(=O)[nH]c(N4CCC[C@@H](C(=O)NCc5ccccc5)C4)nc23)cc1 49421273 VFNJQKBMNWIBFT-HXUWFJFHSA-N 458.587 4.493 0 40 JIAB COc1ccc([C@@H](CNC(=O)CN2CCN(c3ccccc3)CC2)c2c[nH]c3ccccc23)cc1 57270699 FEYWVOVBKFJWGG-AREMUKBSSA-N 468.601 4.247 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)c(OC)c1 57314182 HZBNTNPYQVWJFS-UHFFFAOYSA-N 461.547 4.181 0 40 JIAB CN1CCC(O)(Cn2nc(-c3ccccc3)c3ccc(NC(=O)Cc4ccccc4)cc32)CC1 57775057 HWIMTFLZLWGVGX-UHFFFAOYSA-N 454.574 4.341 0 40 JIAB Cc1cc2c(cc1CNC(=O)Cn1cc(C=O)c3cc(Br)ccc31)OCCCO2 64987190 YQLTZVFQFIMFGF-UHFFFAOYSA-N 457.324 4.002 0 40 JIAB CCOc1ccc(-c2cc(C(=O)N3CC[C@H](c4cc5nc(C)cc(C(F)(F)F)n5n4)C3)[nH]n2)cc1 72341320 HWVTXGBMJKJDBJ-INIZCTEOSA-N 484.482 4.475 0 40 JIAB Fc1ccc(Br)cc1[C@H]1C=C(c2ccc(Br)cc2)Nc2nnnn21 101070129 SVRNSCVXSCGTCV-OAHLLOKOSA-N 451.097 4.393 0 40 JIAB COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)c1 102724628 ZWXHENJJFBRMMR-YTFSRNRJSA-N 464.905 4.408 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)sc(C(C)=O)c1C 107671563 MIXDYPDVGYINPC-UHFFFAOYSA-N 487.525 4.464 0 40 JIAB COc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1 112298037 HUWJJDVEZANCHN-NRFANRHFSA-N 476.510 4.070 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccccc3Cl)CC2=O)cc1 138932379 YJYSJCCNKNLMSQ-GOSISDBHSA-N 486.952 4.222 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(F)cc1 222876463 XWEDUPJQUGBBFY-RUZDIDTESA-N 480.605 4.454 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223259535 GLDXBHYIIXKWIA-HSZRJFAPSA-N 477.605 4.093 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1Cl 223481127 KKQJLMYCMRCXLG-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3Cl)cc2)S(C)(=O)=O)cc1 224645124 ZHUVOMXOKLJUQP-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCCCC4)c3)ccc21 225039141 PCSWVFONIYZEPX-UHFFFAOYSA-N 480.011 4.070 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@@H]2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 226056691 FVPLEQJLCCYRNY-IBGZPJMESA-N 480.586 4.185 0 40 JIAB COc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3ccc(-c4cncnc4)nc3)C2)n1 257277939 OACHUWSMTQOZNW-LJQANCHMSA-N 468.517 4.149 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@H](Cc2ccc3cnccc3c2)CC1 257329198 XIWVETQAHLIKOJ-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 408556663 JYOIWUNCOLHTDE-UHFFFAOYSA-N 464.971 4.334 0 40 JIAB COc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1 408561431 SIZXDQAHEVPMON-UHFFFAOYSA-N 495.384 4.498 0 40 JIAB Cc1cc(N(CC(=O)Nc2c(Cl)cccc2Cl)S(C)(=O)=O)ccc1Br 408580272 NTMMLVCGRDAPPE-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl)NCc1ccccc1Cl 408586281 AXWIWCHFCBXXHR-UHFFFAOYSA-N 465.358 4.489 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(C(=O)c3ccccc3Cl)[C@@H](C)C(=O)c3ccccc3)C(=O)[C@H]2C1 408647575 JMAJWNAMHXFTQL-QRFRQXIXSA-N 450.922 4.310 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)(C)C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 408781444 SKIPLZFJDQWVDE-RNHBDSLOSA-N 478.589 4.235 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(N(C)C)o2)C1=O 408874361 ANFHPYAQBNRPOO-DHDCSXOGSA-N 469.441 4.048 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)[C@H]1COc2ccccc2O1 408926859 ROZJSUSRVVWTLE-HXUWFJFHSA-N 489.347 4.028 0 40 JIAB Cc1c(CCC(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)cnn1C 643559223 RFJIJEDWICHXBF-AREMUKBSSA-N 487.044 4.306 0 40 JIAB CCCC12CN(C(=O)Cc3ccccc3)CC(CCC)(CN(C(=O)Cc3ccccc3)C1)C2=O 658157 ROBZLLPJPOAIEU-UHFFFAOYSA-N 460.618 4.298 0 40 JIAB biogenic COc1ccc(Cl)cc1N(CC(=O)N1CCC(C)CC1)S(=O)(=O)c1ccc(C)cc1 829268 JBMWMZGMJLPJCZ-UHFFFAOYSA-N 450.988 4.111 0 40 JIAB COC(=O)c1ccc(N(C(=O)c2cnccn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 921667 UCBUXHJSGQGOLP-DEOSSOPVSA-N 472.545 4.100 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)c(=O)[nH]c2c1 925522 ODQAXSOCGTVSOW-UHFFFAOYSA-N 494.598 4.442 0 40 JIAB COc1cc2cc(CN(Cc3ccccc3)C(=O)NCc3ccccc3)c(=O)[nH]c2cc1OC 1335715 QVQKVHOBWJTXQS-UHFFFAOYSA-N 457.530 4.457 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 1339362 LIJGTNPBDZTLGQ-HSZRJFAPSA-N 491.598 4.234 0 40 JIAB CC(=O)Oc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1OC(C)=O 2108541 VPSYLUXAIZXMNN-UHFFFAOYSA-N 485.242 4.180 0 40 JIAB biogenic Cc1ccccc1-c1nc2s/c(=C3\C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2n1 2382744 MXUAZBKTIAABJE-DQRAZIAOSA-N 484.968 4.245 0 40 JIAB O=C(CSc1nnc(Nc2ccccc2)s1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 2625968 WESOONNDFHQOFO-UHFFFAOYSA-N 489.648 4.187 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1ccc(Cl)cc1F 2635535 UUBUSESPODAHPK-UHFFFAOYSA-N 452.825 4.075 0 40 JIAB O=C(COC(=O)c1cc2ccccc2oc1=O)Nc1ccc(Br)cc1Br 2657381 INRLNJWEOMAXNT-UHFFFAOYSA-N 481.096 4.114 0 40 JIAB O=C(/C=C/c1cnc2ccccc2n1)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 2664773 JXORGZRQSCDRIK-FOCLMDBBSA-N 451.526 4.458 0 40 JIAB COc1ccc(CNC(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC 3271949 JKFCJFLTRAIQPY-UHFFFAOYSA-N 462.527 4.454 0 40 JIAB CCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCN(c2cc(C)ccc2C)CC1 8604811 RKTLUBPSBWAAKJ-UHFFFAOYSA-N 458.605 4.206 0 40 JIAB O=C(CCS(=O)(=O)c1ccccc1)OCc1cc(F)cc2c1O[C@H](c1ccccc1)OC2 8639028 HOUQNPPKCFSOAU-XMMPIXPASA-N 456.491 4.341 0 40 JIAB COc1ccc(CN(C(=O)Cn2cnc3cc(F)ccc3c2=O)[C@H](C)Cc2cccs2)cc1 8745976 TZPLZZJDABSAGA-QGZVFWFLSA-N 465.550 4.266 0 40 JIAB COc1cccc(CN2CC(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)c1 8789215 IAVXFNXGVBXAJS-DJUQAAIZSA-N 495.579 4.417 0 40 JIAB biogenic O=C(CSc1nc(-c2ccncc2)n[nH]1)N1N=C(c2cccs2)C[C@@H]1c1cccs1 8860898 VNEVOLKGHQSHME-OAHLLOKOSA-N 452.590 4.460 0 40 JIAB CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc(F)cc2)s1 8912493 JJAVCVVIEDBUEJ-UHFFFAOYSA-N 468.597 4.219 0 40 JIAB CCOc1ccc2nc(NC(=O)c3nc(S(=O)(=O)Cc4ccccc4)ncc3Cl)sc2c1 8917178 MGTPPHNMOZBPFP-UHFFFAOYSA-N 488.978 4.365 0 40 JIAB Cc1ccc(CN2C(=O)[C@@](O)(CC(=O)c3ccccn3)c3cc(Br)ccc32)cc1 9190667 GUTSKJMHBUVBSR-HSZRJFAPSA-N 451.320 4.160 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc(OC)c1OC 9215717 WTDFCGSGIZRDBX-IBGZPJMESA-N 464.499 4.334 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2)cc1Br 9237812 YPSWRMRUJLRLAH-SJORKVTESA-N 494.802 4.409 0 40 JIAB COc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCC(C)C)cc1Cl 9238731 ZXIBYSAJXPJXOC-MOPGFXCFSA-N 457.987 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(Cl)cc4)o3)CC2)c(C)c1 9245297 JGDSRAJOXPXZGP-UHFFFAOYSA-N 474.970 4.046 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(F)cc4F)nnc23)cc1 9283528 XRAPENYKNDYVQK-UHFFFAOYSA-N 491.523 4.410 0 40 JIAB NC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 9324710 GYCJVXBSLLRCOG-UHFFFAOYSA-N 497.389 4.319 0 40 JIAB O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3ccccc3C(F)(F)F)c1)C2=O 9371595 ROKXHEAZANTZCD-UHFFFAOYSA-N 454.360 4.457 0 40 JIAB Cc1ccnc(SCc2nc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3n2C)n1 9421466 XDUVSIUVSSJCFU-UHFFFAOYSA-N 459.984 4.418 0 40 JIAB CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CCN1CCN(c2cc(Cl)ccc2C)CC1 9428563 RWGQIBNPTBHERP-UHFFFAOYSA-N 468.985 4.457 0 40 JIAB C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1 9446845 SZNVOZSCUARRRU-CPJSRVTESA-N 491.632 4.464 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(Br)cc1F)S(=O)(=O)c1cccs1 9465633 QRRTYLFREHJJNL-UHFFFAOYSA-N 499.383 4.492 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(N2CCCC2=O)cc1)c1ccccc1 9465773 RFOBBGLPPDPOCI-IBGZPJMESA-N 457.530 4.322 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 9468693 LVHMVKAONAYJQW-KRWDZBQOSA-N 470.558 4.185 0 40 JIAB CCCC1(CCC)NC(=O)N(CC(=O)Nc2ccc(N3CCCCC3)c3ccncc23)C1=O 9470762 ZYPDIHDHOHMDON-UHFFFAOYSA-N 451.571 4.054 0 40 JIAB COc1ccc(NC(=O)c2ccccc2Nc2cccc(C)c2C)cc1S(=O)(=O)N1CCOCC1 9491735 VUZOJQDASWGLHA-UHFFFAOYSA-N 495.601 4.329 0 40 JIAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)N1CCN(c2ccccc2)CC1 9492725 DXOKZIQTXHPTMS-UHFFFAOYSA-N 484.025 4.286 0 40 JIAB O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 9509758 AGQSBGKFKUXWKQ-UHFFFAOYSA-N 463.559 4.003 0 40 JIAB COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 9569492 YZZONGFLPBEESM-UHFFFAOYSA-N 486.615 4.254 0 40 JIAB Cc1cc(NC(=O)Cn2c(CN3CCC(C)CC3)nc3scc(-c4cccs4)c3c2=O)no1 9604006 LXYIXKQWPIUBTN-UHFFFAOYSA-N 483.619 4.354 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 9637156 WBRJTBBZVUPMDT-ACCUITESSA-N 495.645 4.060 0 40 JIAB CN(c1ccc(OCC(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1)S(=O)(=O)c1cccs1 9683480 UGSLBHVKXLEDPX-LJQANCHMSA-N 492.619 4.444 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)[C@@H]2CS[C@]3(c4ccccc4)CCC(=O)N23)cs1 9729913 FTIVPXFDKRNVLG-OFVILXPXSA-N 493.610 4.462 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1 9828667 SFWTXZRZRPBJIU-UHFFFAOYSA-N 496.408 4.205 0 40 JIAB CCc1nnc2sc(-c3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3)nn12 10035071 RMBUCHFXXMESSQ-UHFFFAOYSA-N 458.341 4.439 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C)cc2)cc1OC 10327603 KTSJUJFUVHXEMV-UHFFFAOYSA-N 452.532 4.016 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)S(C)(=O)=O)cc1Cl 10359435 XURVMONJQKOYOE-KRWDZBQOSA-N 472.994 4.409 0 40 JIAB COc1ccc(F)cc1COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1 10536890 RWNXFJNYDYUWLH-UHFFFAOYSA-N 459.495 4.025 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(NC(=O)C(C)(C)C)s2)sc2c1CCCC2 12139836 WEAWFGVLDUCICT-UHFFFAOYSA-N 482.653 4.371 0 40 JIAB COc1ccc(CCN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 12521148 PILZBJZHGATWTF-UHFFFAOYSA-N 468.575 4.128 0 40 JIAB COc1ccc(-c2noc(CCC(=O)N[C@H](CCSC)c3nc4ccccc4[nH]3)n2)cc1OC 12540316 NDCQLKKUDGKKIK-GOSISDBHSA-N 481.578 4.173 0 40 JIAB COCCN(Cc1nnc(-c2cccs2)o1)C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 12694168 OPSPLQFMNICSRF-UHFFFAOYSA-N 466.567 4.290 0 40 JIAB CSCC[C@@H](NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2[nH]1 12696091 WPEAPMYKCBHQMF-FGZHOGPDSA-N 486.663 4.025 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)c3c(C)noc3n2)s1 12915966 MPGFHMKZTKGFCX-UHFFFAOYSA-N 470.576 4.379 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCSc4ccc(F)cc43)ccc2Cl)C[C@@H](C)O1 12931236 TTXFLWRHVDCRPV-KSMMKXTCSA-N 499.029 4.244 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)sc2c1CCCC2 13038414 UZAKWTVUZWFRMG-SFHVURJKSA-N 470.591 4.350 0 40 JIAB CCCCC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)C1 13083454 XMCYRYWXBXGTFD-GOSISDBHSA-N 450.587 4.169 0 40 JIAB CCOc1ccc(C(=O)N2CCC[C@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1 13083965 AGFIWZUTSRKBOJ-KRWDZBQOSA-N 467.522 4.181 0 40 JIAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)c1cc(C)n(-c3cc(C)on3)c1C)CCCC2 13148483 NTHDEADSJVSTPQ-UHFFFAOYSA-N 455.536 4.329 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccc2c(c1)OCO2)C(=O)Cc1cccs1 13497758 PPDYTVUQNJYQRB-VWLOTQADSA-N 477.586 4.243 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506177 DMCDSQAZKKYPTE-XMMPIXPASA-N 461.587 4.311 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)[C@H]1c1cccc(OC)c1OC 13723576 OYHFNGWLMRUUEI-FDDCHVKYSA-N 486.565 4.058 0 40 JIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccccc2)CC1 13838412 AGGKMBVIKMOHGN-NDEPHWFRSA-N 464.569 4.370 0 40 JIAB COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cc(Br)ccc1OC 14291325 XZYUEHWETLWVSQ-UHFFFAOYSA-N 474.340 4.193 0 40 JIAB COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@@]3(C(=O)OCc4ccccc4)CCCN23)c1 14944319 MFNIPGOPRSBYLE-YYZJCXNBSA-N 496.563 4.134 0 40 JIAB CCC(=O)c1ccc(OC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 15304286 PICJWUZXJYPEKM-UHFFFAOYSA-N 469.481 4.304 0 40 JIAB CCOc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@H]2c2cccs2)cc1 15412933 NTCYSVXKUJAFEI-HSZRJFAPSA-N 452.532 4.285 0 40 JIAB CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H]3c3cccc(F)c3)c21 15671083 LSCWWPVHRPPFLU-GOSISDBHSA-N 467.360 4.023 0 40 JIAB CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4c5ccccc5C=CN4[C@H](C(=O)Nc4ccccc4)[C@@H]3C2=O)cc1 16033471 XXZYYQNCTNLLSN-QUMGSSFMSA-N 477.520 4.043 0 40 JIAB CCNc1c(NS(=O)(=O)c2ccc3c(C)c(C(=O)OCC)oc3c2)c(=O)oc2ccccc12 16681928 OSUXRBLSLRMVJO-UHFFFAOYSA-N 470.503 4.257 0 40 JIAB COc1ccc(/C=C/c2nc3s/c(=C\c4cccc(OCc5ccccc5)c4)c(=O)n3n2)cc1OC 16742152 VHBLZXLMRRKBIC-NBYKJDAVSA-N 497.576 4.465 0 40 JIAB CC(C)c1ccc(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 20043930 CEISFRJVYYDNNJ-RUZDIDTESA-N 456.652 4.143 0 40 JIAB CCOP(=O)(OCC)C(C)(C)NC(NC(=O)c1cccnc1)(C(F)(F)F)C(F)(F)F 20175425 HFJRUJKFMWJTOR-UHFFFAOYSA-N 465.331 4.224 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)c(C(F)(F)F)c1 20237565 SGSYBIRJCKOWCF-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc23)cc1 20574190 AZGTXOFHKQGGJJ-MHZLTWQESA-N 487.581 4.230 0 40 JIAB Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1C[C@@H](C(=O)N(C)C)Oc2ccccc21 21759042 WCLSRWBEGVSXGD-QFIPXVFZSA-N 480.362 4.316 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2ccccc2)c2sc3nc(-c4ccco4)nn3c2O)CC1 22851755 GSHADIRIODMMQD-SFHVURJKSA-N 452.536 4.121 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCN(S(=O)(=O)c2cccs2)CC1 24606370 RWGNLRRTRIHHHQ-UHFFFAOYSA-N 452.907 4.460 0 40 JIAB Cc1sc2ncn(CCC(=O)NC[C@H](c3cccs3)N3CCC(C)CC3)c(=O)c2c1C 27575478 KACBWLKQXHEYPZ-GOSISDBHSA-N 458.653 4.116 0 40 JIAB CCCCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C 28632044 VYIOGRMGZNELJG-UHFFFAOYSA-N 455.628 4.089 0 40 JIAB O=C(c1cccc(C(=O)N2CCc3[nH]c4ccccc4c3C2)n1)N1CCc2[nH]c3ccccc3c2C1 31820274 QDALUEZBMSPIQR-UHFFFAOYSA-N 475.552 4.441 0 40 JIAB Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)cc12 32876330 DAEDJGKFVUPUKZ-UHFFFAOYSA-N 470.624 4.132 0 40 JIAB Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1F 33028191 AQMUZDHCZADUCD-XMMPIXPASA-N 481.593 4.263 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33622844 UKUWGKXLSPOVNF-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)cc1Cl 33663300 CQIFFKKZPVKPDD-CYBMUJFWSA-N 461.950 4.138 0 40 JIAB Cc1c(OCc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2C)ccc2ccccc12 33721365 UJPYNRBCGTXLGU-UHFFFAOYSA-N 462.531 4.285 0 40 JIAB Cc1ccccc1OCCOCCOc1ccc(Br)cc1/C=C1/SC(=N)NC1=O 41078002 NAYZEBRTEVHHSC-CPNJWEJPSA-N 477.380 4.371 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)Nc2cccc(C(=O)OCC)c2)C1 44803865 ZYACPAJUJMPIES-IBGZPJMESA-N 462.550 4.450 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2SC[C@H]2CCCO2)CC1)Nc1ccccc1Cl 57292072 JGBIFIANUPFKOE-GOSISDBHSA-N 474.026 4.008 0 40 JIAB O=C(Nc1ccc(Br)cn1)[C@H]1CCCN(C(=O)Cc2ccc3c(c2)CCCC3)C1 69946558 HDNOADRJUIYSIZ-IBGZPJMESA-N 456.384 4.143 0 40 JIAB Cc1[nH]c2ccc(OC(F)(F)Cl)cc2c1CCNC(=O)CSc1nnnn1-c1ccccc1 98087248 CWEZOBJAOHGKTH-UHFFFAOYSA-N 492.939 4.071 0 40 JIAB CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccc(NC(C)=O)cc3)N(c3ccccc3)O[C@H]2C1=O 102761164 VFKHRZXLQGMXTJ-ISJGIBHGSA-N 471.513 4.095 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1)[C@@H]1C[C@H]2CC[C@H]1C2 104652075 KYXARRNYUMKGMY-GHDARCQNSA-N 497.617 4.116 0 40 JIAB CCOC[C@@]1(C(N)=S)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1 218233876 AYONJLTUOJVODR-WSTZPKSXSA-N 468.438 4.006 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCSc2ccc(C)cc2)cc1OC 223017453 OAXILURSBWEWBB-PGMHBOJBSA-N 466.559 4.285 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1C(C)C 223323932 KLUVUCZXPVPXTL-HXUWFJFHSA-N 475.655 4.234 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)s1 223712207 PKVQUINNUNLQFJ-UHFFFAOYSA-N 466.585 4.013 0 40 JIAB Cc1ccc(C)c(OCCNC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1 223996403 DDAIEZFSXIZCHK-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1 223996765 GDZVRAKCVIIVOF-UHFFFAOYSA-N 468.522 4.107 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 224150647 OXLPAGHCFRUOPS-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB C[C@H](CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)c1ccccc1 224501982 RSXJADRROGTZQB-HXOBKFHXSA-N 470.978 4.216 0 40 JIAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@H](C)C(=O)NCC(C)C)ccc1Br 224505356 GADWNKIDHCENSZ-LJQANCHMSA-N 475.427 4.368 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1 224964443 DLTAEIGSQURWIT-UHFFFAOYSA-N 455.624 4.166 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C 226054464 USWAVUBVZBKCAG-UHFFFAOYSA-N 483.428 4.333 0 40 JIAB O=C(C[C@@]1(COc2ccc(F)cc2)CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCCCC1 257238764 HMKYFTQYFWWJOB-VWLOTQADSA-N 492.588 4.217 0 40 JIAB COc1ccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)C[C@](C)(Cc2ccccc2F)O3)cc1 257278718 ODIWQDLFGINXLZ-NDEPHWFRSA-N 477.532 4.427 0 40 JIAB Cc1ncccc1C(=O)N1CCC[C@]2(CO[C@H]3c4ccccc4O[C@](C)(CCC(=O)O)[C@@H]3C2)C1 257295114 QXAPUAIKWBDURD-FQPZXIKYSA-N 464.562 4.406 0 40 JIAB CN([C@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1)S(C)(=O)=O 260798432 TXPMRIUWFUEPQX-NRFANRHFSA-N 456.951 4.142 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)c2cccc(Cl)c2Cl)cc1 408544647 IHXQRXCTMBRPIS-UHFFFAOYSA-N 473.422 4.428 0 40 JIAB CCC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408562492 QCUGKEDXPHTVLE-MRXNPFEDSA-N 450.988 4.165 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2C)c(OC)cc1Cl 408589342 FBSSYNAHURDBJI-UHFFFAOYSA-N 497.013 4.294 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(OC)cc1Cl 408597781 YDSBGLSZPPZWCD-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1 408650370 MLHCTGHMEBHZPQ-YTQUADARSA-N 452.938 4.452 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408655969 DVRMYOMLTNQNGE-NIKGAXFTSA-N 468.937 4.370 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(C)=O)cc1 408662605 KLMJCQNPKXZPBB-UHFFFAOYSA-N 475.339 4.115 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C(C)=O)c2)C1 408701214 UKMCVYDOHMSNNY-HXUWFJFHSA-N 458.580 4.061 0 40 JIAB CCOc1ccccc1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(C)cc1 409059431 NFMSVWJVKBFZHH-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(c4ccccc4)C3=O)cn(CC(=O)N3CCOCC3)c12 409123459 GIHUHNKSFFYJEG-JCMHNJIXSA-N 475.570 4.303 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCc2c([nH]c3ccccc23)C1 524734020 NYNLOGUUANMYTG-HHHXNRCGSA-N 476.536 4.258 0 40 JIAB biogenic Cc1cc(O[C@@H](C)c2ccccc2)ccc1NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 590265719 WCSUEWCMFQSMFE-SFHVURJKSA-N 474.604 4.186 0 40 JIAB CN1CCCCCCCN(C(=O)c2cnn(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584002 HLSZOPCDWGMOKT-VWNXMTODSA-N 452.599 4.289 0 40 JIAB CCCn1c(SCc2nc(-c3ccc(OC)c(OC)c3)no2)nc2ccc(F)cc2c1=O 669560099 LKGQPEJSZFBIKY-UHFFFAOYSA-N 456.499 4.305 0 40 JIAB COc1ccccc1Cc1cnc([C@H]2CCCCN2C(=O)COc2ncnc3ccccc23)o1 1848353313 ZNXZJBSXTDAZNQ-JOCHJYFZSA-N 458.518 4.350 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)n2C)c1 650937 SUFOXNIMTXYSDY-UHFFFAOYSA-N 464.547 4.295 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2C[C@@H]2CCCO2)c(C)c1 650962 NVYLTOHPUURXPV-NRFANRHFSA-N 465.623 4.095 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccc(Cl)cc2)n1C 687478 MDARYLYFUZDCGM-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB COC(=O)[C@@H](C)Sc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1252595 UYSHYDJLQUKKFF-RHSMWYFYSA-N 498.630 4.154 0 40 JIAB CCOc1ccc2nc(NC(=O)[C@@H](NC(=O)c3cc(OC)cc(OC)c3)C(C)C)sc2c1 2653849 MUEVIVNNONVHPL-FQEVSTJZSA-N 457.552 4.105 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccc(OC)cc2)N(C)C)ccc1C 2665037 IVQSGGUYZDOQHM-VWLOTQADSA-N 495.645 4.252 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCC3)OCc1ccccc1 2687564 KGYXTXCWMZFUAC-UHFFFAOYSA-N 466.946 4.099 0 40 JIAB CCOc1ccccc1[C@@H]1Nc2ccc(Br)cc2C(=O)N1NC(=O)c1ccncc1 2748772 FBBHJIBKSGKSNC-HXUWFJFHSA-N 467.323 4.154 0 40 JIAB CC(C)OCCCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O 2973797 YHERJWDVZLVWTO-UHFFFAOYSA-N 470.433 4.313 0 40 JIAB O=C(N[C@H]1CCCc2ccccc21)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 3313197 JIESAOBYPVLUEQ-VXKWHMMOSA-N 452.601 4.058 0 40 JIAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12)C1CCCCC1 6137874 KTTCDVIETPXVQV-GWMMUDDPSA-N 484.600 4.454 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C2CCCC2)cc1Cl 6407451 CCAGLJPLEKRODG-UHFFFAOYSA-N 474.966 4.352 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3C4C=CC([C@H]3C2=O)[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]42)cc1Cl 8451720 HPMFRSLVILBDQY-KJVVWUOHSA-N 495.362 4.337 0 40 JIAB CCOc1ccccc1Oc1c(C)oc2cc(OCC(=O)N3CCSCC3)ccc2c1=O 8990955 DJAWFECZRVDLDZ-UHFFFAOYSA-N 455.532 4.247 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)OCc2cc(F)cc3c2O[C@@H](c2ccccc2)OC3)cc1C 9125722 WLCKJDCCZCAAPF-SANMLTNESA-N 499.560 4.462 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NC1CCCCC1 9129476 WBSYZTWNFIGSSA-OCAQFLDPSA-N 457.640 4.015 0 40 JIAB C[C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)C(=O)Nc1ccc2c(c1)OCO2 9207493 QGQHQWBUEMADDD-INIZCTEOSA-N 483.569 4.240 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nnc(C)s1)[C@H]3c1cccc(Br)c1 9252577 VFLRSZUNKZCXSP-KRWDZBQOSA-N 484.331 4.474 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(OC)c1 9260499 QMSJVYAYRNDSEW-VAWYXSNFSA-N 485.997 4.020 0 40 JIAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)n1C 9263588 YMNZHPNVAWSFMM-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(-c3ccco3)n2CC(C)C)NC(=O)N[C@H]1c1cccs1 9316707 JVHFFMLTOCPHQH-SFHVURJKSA-N 487.607 4.219 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3ccc(C)cc3)scc12 9381478 IUYDXILNOMDPPD-UHFFFAOYSA-N 451.479 4.324 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC(C(=O)OCC)CC2)sc(-c2ccccc2)c1C 9494496 CBAOCSWVOGEPEK-UHFFFAOYSA-N 458.580 4.114 0 40 JIAB CCn1c(S[C@@H](C(=O)Nc2ccc(F)cc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 9548673 KSEVQRSUPXPZHO-OAQYLSRUSA-N 484.578 4.315 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc4c(c3)OCCCO4)C2=O)cc1C 9579692 XSJUDUFOVHSGFH-MUUNZHRXSA-N 470.525 4.143 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc2)cc1 9712476 CCYQQSCDQXHTKB-UHFFFAOYSA-N 463.559 4.199 0 40 JIAB C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)C1=O 9780926 TWWDVRUJLTXPJD-OZXSUGGESA-N 477.561 4.049 0 40 JIAB CCS(=O)(=O)N1CCc2cc(C(=O)COc3ccc(Br)cc3Cl)ccc21 9868376 CQBQUZAZIHVXBM-UHFFFAOYSA-N 458.761 4.076 0 40 JIAB O=C(CNC(=O)c1sc2ccccc2c1Cl)OCC(=O)N1CCC(Cc2ccccc2)CC1 9963515 XWYOTQPULUZWCL-UHFFFAOYSA-N 485.005 4.309 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1 10220742 KSBIFXLUOWLFLI-UHFFFAOYSA-N 472.570 4.120 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(c5ccccc5F)CC4)cc3C[C@@H]2C)cc1 10327093 HTHHBTSUZHLQEU-FQEVSTJZSA-N 493.604 4.236 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)cc1 12268380 OQPRHUMUEJKIRH-HSZRJFAPSA-N 454.617 4.363 0 40 JIAB CS(=O)(=O)Nc1ccc(-c2csc(NC(=O)[C@H]3COc4ccc(Cl)cc4C3)n2)cc1 12548477 NVJAXEDEBMWRRB-CQSZACIVSA-N 463.968 4.025 0 40 JIAB O=C(COc1ccccc1Br)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12746687 YPBOMFZZLMPZRM-UHFFFAOYSA-N 487.803 4.295 0 40 JIAB O=C(CN1CCC(C(=O)c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1N1CCOCC1 12877335 HASQNGDEIVDSFL-UHFFFAOYSA-N 475.511 4.075 0 40 JIAB O=C(Cc1ccsc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F 12937474 CNKHUEKNAVWGLR-UHFFFAOYSA-N 476.542 4.435 0 40 JIAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 12942326 QGJNKTDZFQIPOO-OPAMFIHVSA-N 490.585 4.346 0 40 JIAB O=C(COC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1SC(F)F 12978680 AEDGQKSIBBZQQX-UHFFFAOYSA-N 494.541 4.005 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)ccc1NC(C)=O 13041637 APPRNRGKTWYGRW-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB O=C1C[C@H](C(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)CN1Cc1ccco1 13096970 VUQWNIJJAMJKLX-VPVJOJIASA-N 458.514 4.146 0 40 JIAB C[C@H](Sc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)N1CCN(Cc2ccccc2)CC1 13115795 LEXMSPWBBNIWCK-AWEZNQCLSA-N 483.947 4.227 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1cccs1)C(=O)CNC(=O)c1ccc(Br)o1 14109087 KWHICRBPNKWCJW-UHFFFAOYSA-N 499.390 4.345 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)cc1 14396993 VEIRBWVOTUILOM-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CC(C)CNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 14558302 CMEGVERSVXHNLI-CQSZACIVSA-N 458.971 4.002 0 40 JIAB CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc2c1=O 15226164 JJVOPOMNZCLBDG-UHFFFAOYSA-N 450.333 4.439 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)Nc1ccc(Br)cc1 16490412 YEBTUDYJGQOODT-UHFFFAOYSA-N 461.337 4.267 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)N(Cc1ccco1)CC(F)(F)F 16694505 RLPJSVOWBSMIKN-UHFFFAOYSA-N 470.444 4.205 0 40 JIAB CCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OC 16753555 VSVNCHDOBAQGGU-QHCPKHFHSA-N 451.519 4.298 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N 16755733 ULSSGHOVVYGVLS-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)C(=O)c1ccccc1 18177437 HQSZAYOBKOIGMH-DHHHAPGFSA-N 479.532 4.082 0 40 JIAB COc1cc(CN(C)C(=O)COc2ccc3ccc(=O)oc3c2)ccc1OCc1ccccc1 18956462 AHWASMINPLAFKV-UHFFFAOYSA-N 459.498 4.418 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(SC)cc3)CC2)cc1 20018337 SPYAVKMHEXYTMS-KRWDZBQOSA-N 462.637 4.085 0 40 JIAB COc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1OC 20022592 QJGXFUWLSYRIHS-UHFFFAOYSA-N 498.601 4.125 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1ccc(C)cc1 20107018 FKGRYYZKJNSQJZ-HSZRJFAPSA-N 464.587 4.393 0 40 JIAB Cc1cc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)ccc1Br 20450251 GFXYWYLQPNGVMZ-UHFFFAOYSA-N 451.386 4.326 0 40 JIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 20459766 ITYVYTMARRPAPW-SFHVURJKSA-N 460.943 4.035 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1 20958044 RXLOQVJQNLNLTA-RVDMUPIBSA-N 460.530 4.337 0 40 JIAB O=C(CCC(=O)N1CCC(c2ccccc2)=N1)OCC(=O)c1ccc(OC(F)F)cc1OC(F)F 21326410 HZXKTXHMVFQZQQ-UHFFFAOYSA-N 496.413 4.032 0 40 JIAB CC[C@@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccc(OC)cc1OC 21935840 SZFQDFYXTLKINL-NHCUHLMSSA-N 480.590 4.469 0 40 JIAB O=C1C[C@@H](Sc2nc3ccccc3c3nc(-c4ccccc4)nn23)C(=O)N1c1ccccc1 22532126 HFBRMVWSIWOIRP-HXUWFJFHSA-N 451.511 4.369 0 40 JIAB O=C(CN1CCN(Cc2ccc(Br)s2)CC1)Nc1ccccc1C(F)(F)F 22916359 ULIMEUBCTZRKGT-UHFFFAOYSA-N 462.335 4.286 0 40 JIAB CC(=O)Nc1cccc(-n2cnnc2SCc2nnc(-c3ccccc3Br)o2)c1 23076528 FFDIMIZHOSPAOK-UHFFFAOYSA-N 471.340 4.331 0 40 JIAB Cc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 24193007 WRRXDLYXWBRCFN-HNNXBMFYSA-N 482.370 4.485 0 40 JIAB COc1ccc(C(=O)O[C@H](COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1 26781908 FKUBCEIAPRCOMZ-IXDSBMHWSA-N 457.611 4.176 0 40 JIAB O=C(CSc1nc2ccccc2s1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 26896385 APLFAOUDKPQVOV-UHFFFAOYSA-N 451.617 4.212 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H](C)OC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1 27925061 ZRNXQWOBDZKCKU-ZDUSSCGKSA-N 458.312 4.340 0 40 JIAB COc1ccc(OC)c(CCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1 30867632 PGJCTWLJDASPHS-UHFFFAOYSA-N 457.880 4.052 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc3c(s2)CCCCCC3)N2CCOCC2)cc1OC 32688908 SFNUAPRXZGSHJJ-HXUWFJFHSA-N 458.624 4.228 0 40 JIAB C[C@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NC(=O)NC1CCCCC1 32691780 GAPKBQWMRDTVPH-HNNXBMFYSA-N 468.558 4.108 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3)n2CC)c1 33788782 MWESVSWVIGNVNA-UHFFFAOYSA-N 454.552 4.175 0 40 JIAB O=C(COc1ccc(/C=C2\C(=O)N(c3ccc(O)cc3)C(=O)N=C2O)cc1)Nc1ccccc1F 33879613 FIBUCUIVCCJVQQ-UYRXBGFRSA-N 475.432 4.056 0 40 JIAB COC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)c3sc(N4CCCC4)nc3c2=O)cc1 35590677 OVCFPNZQBSCTQW-UHFFFAOYSA-N 464.522 4.094 0 40 JIAB CC(C)(C)OC(=O)Nc1ccc(CC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 40058537 BKJSIHPNDUKHPE-UHFFFAOYSA-N 481.549 4.182 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)c(Cl)c1 44883807 QNVRCWXHPGIWSQ-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2OCC)c2ccc(C)cc2)cc1 44884954 GAIZGTLUTZUVGA-UHFFFAOYSA-N 482.602 4.304 0 40 JIAB O=C(c1cccs1)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccccc2)CC1 44974568 WZIFGLJBGIZJNP-UHFFFAOYSA-N 497.573 4.337 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C[C@H](O)COc1ccc(-c2ccccc2)cc1 58105465 RCHHEARPTSIKOQ-VWLOTQADSA-N 461.562 4.012 0 40 JIAB COc1cc(C(=O)N(CN2C(=O)c3ccccc3C2=O)c2ccc(C)cc2C)cc(OC)c1OC 59502354 KUEUTWOIWZRQPV-UHFFFAOYSA-N 474.513 4.230 0 40 JIAB CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Br)c2)=N1 62750973 IXDVJOYBHJSZCE-UHFFFAOYSA-N 467.776 4.468 0 40 JIAB CCOC(=O)C1CCN(C(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(C)c(C)c2)CC1 67690008 OBMPONNVGGEZFX-UHFFFAOYSA-N 499.658 4.017 0 40 JIAB CCCc1noc(-c2ccnc(-n3cnc(C(=O)NCc4ccccc4C(F)(F)F)c3)c2)n1 71768456 YAFAPKFOFXTDKJ-UHFFFAOYSA-N 456.428 4.219 0 40 JIAB COc1cc([C@@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc(OC)c1OC 96115044 QTVVIOJUMPIOKO-BWKNWUBXSA-N 473.481 4.350 0 40 JIAB biogenic CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2c(C)cccc2C)cc1 138674768 BRWOEFQBIKHDNV-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB O=C(Nc1ccc(Cc2ccncc2)cc1)C1CCC(N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 169301221 DBWUIZGNBARRLJ-HLHMHVGISA-N 481.596 4.223 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CSCc1ccc(OC)cc1 222544213 VLRYXHJTQWGFRN-VWLOTQADSA-N 480.605 4.454 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3F)cc2)cc1Cl 222731393 ZHOLUSIGYLSRKW-UHFFFAOYSA-N 492.956 4.326 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCCCC1 222995420 IGUDUETYFOSJKP-UHFFFAOYSA-N 486.619 4.339 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@@H](C)c3cc(C(C)C)c(OC)cc3C)C2)cc1 223326069 NUJQXMWGJDNPSZ-VQTJNVASSA-N 488.650 4.414 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccnc2)N1c1ccc(N2CCOCC2)cc1 223921228 INDJPQFATNXBHV-UIOOFZCWSA-N 482.613 4.281 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)s1 223975180 RSKSUFMSULTGON-UHFFFAOYSA-N 464.572 4.167 0 40 JIAB Cc1cccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)c1 224200644 XILJVFSNKFIMBO-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCOc2ccccc2C)S1(=O)=O 224569858 ADGCFULEOXHIMM-UHFFFAOYSA-N 462.571 4.119 0 40 JIAB CCc1cccc(CC)c1N(CCCC(=O)NCCOc1ccc(C)cc1C)S(C)(=O)=O 224828164 FJSHUMAXBVPOSZ-UHFFFAOYSA-N 460.640 4.170 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 224837640 XYJXUJDRXITDBJ-XMMPIXPASA-N 482.602 4.475 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)[C@@H](C)N(c3ccc(Cl)cc3)S(C)(=O)=O)ccc21 225145363 DEFLXIZBMAZWCI-CYBMUJFWSA-N 468.000 4.091 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225227094 ORCQTKCWAXWEFG-MSOLQXFVSA-N 461.537 4.271 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1sccc1C 225659474 QIIMHHZFIPCADK-SFTDATJTSA-N 452.605 4.461 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)NC3CCCCC3)ccc21 225725169 OGFYEPSYRXWYRP-UHFFFAOYSA-N 473.620 4.336 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1cccc(-c2csc(C)n2)c1 226075792 RECZXRKEPJTZPX-UHFFFAOYSA-N 465.984 4.040 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 408599969 PVDLADLSPGDRIJ-UHFFFAOYSA-N 481.361 4.218 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCCC(=O)Nc2ccccc2Cl)cc1 408668521 UFFMOXGKZNPQRD-UHFFFAOYSA-N 474.941 4.444 0 40 JIAB COc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cc(C(F)(F)F)ccc2OC)C1=O 408872578 GRJJSJVQILYNIE-MFOYZWKCSA-N 466.437 4.398 0 40 JIAB COc1cccc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c1O 408884010 WLQYESJKPNKUAV-NVNXTCNLSA-N 452.410 4.095 0 40 JIAB CCOc1ccc(/C=C2/C(=O)N(c3ccc(CC)cc3)C(=S)N2CC(=O)OC)c(OCC)c1 409062625 XXDFWVWFCPVDIB-STZFKDTASA-N 468.575 4.194 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 409067431 YBSNNDXVVRXZKW-UHFFFAOYSA-N 486.977 4.265 0 40 JIAB CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 409206110 VFNGGPYBQHKVSL-LBPRGKRZSA-N 464.893 4.453 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O)Nc1ccccc1F 409213545 UTJUWMPLBNVARJ-YDZHTSKRSA-N 486.478 4.499 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 409233542 KYBCZSZXPMWLAR-LPYMAVHISA-N 489.503 4.253 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Br)cc2F)cc1 409266829 YQWTUEQJANOOIV-UHFFFAOYSA-N 457.365 4.236 0 40 JIAB CC(C)Cc1cc(C(=O)N2CCC[C@]3(CCCCCOc4ccccc4C(=O)NC3)C2)n(C)n1 643559482 KKFIFFWHMDNWLP-MHZLTWQESA-N 466.626 4.224 0 40 JIAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)cc1OC 631524 DTILVCXMBDXPMA-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@H]1CCCO1 1336876 NSJHHWSMYYDMSI-GGAORHGYSA-N 466.630 4.346 0 40 JIAB COc1cccc(CSc2nc3ccccc3c(=O)n2-c2c(C)n(C)n(-c3ccccc3)c2=O)c1 2651186 HJODGBVXTVREMA-UHFFFAOYSA-N 484.581 4.484 0 40 JIAB O=C(OC[C@@H]1[C@@H](COC(=O)c2cccnc2Cl)C1(Cl)Cl)c1cccnc1Cl 3191012 ILWHVXKBHPANOU-VXGBXAGGSA-N 450.105 4.217 0 40 JIAB Nc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(N)cc4)c(N)c3)cc2N)cc1 3212921 QJCXUYCWSPGJGJ-UHFFFAOYSA-N 466.545 4.111 0 40 JIAB O=C(C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1)NCCc1ccc(Cl)cc1 3337983 JYLNKBTVYAAUMO-QFIPXVFZSA-N 492.959 4.298 0 40 JIAB CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccccc4)cc3n2)cc1 4122958 AUUYQDJQFXKXSO-UHFFFAOYSA-N 488.617 4.467 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccccc1OC 6078329 QAPGEASOWMOGGN-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3)cc2)cc1 6250896 WYQFRSDUBZXXLS-PJQLUOCWSA-N 468.531 4.165 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(CCOc3ccc(Cl)cc3Br)C2=O)cc1 8768671 ISTWFIWDAKSPRH-NRFANRHFSA-N 481.774 4.433 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)c1ccc(-n2ccnc2)cc1 8778812 NDIBVHPMSQVEJF-HXUWFJFHSA-N 492.645 4.029 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3cccc(NC(C)=O)c3)cs2)cc1 8851699 NFWQDLYHYUTQRN-UHFFFAOYSA-N 470.576 4.022 0 40 JIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 9217269 OGTRQKWDJSWFTO-UHFFFAOYSA-N 487.603 4.326 0 40 JIAB CCCn1c(CCC(=O)Nc2cccc(-c3csc(C)n3)c2)nc2cc(S(N)(=O)=O)ccc21 9219542 GIKIYMPMYHZQDK-UHFFFAOYSA-N 483.619 4.097 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2cccnc2)n1C1CC1 9478123 ONXXPZNCMXSZIE-UHFFFAOYSA-N 481.607 4.317 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3ccccc3n3c(SCC(=O)N4C[C@H](C)C[C@@H](C)C4)nnc23)c1 9507202 LNRHJDGOWJGVBL-RTBURBONSA-N 475.618 4.247 0 40 JIAB Cc1ccc(NC(=O)Cc2nc(COC(=O)CNC(=O)C34CC5CC(CC(C5)C3)C4)cs2)cc1 9509108 ALLRBBQJRMDJGD-UHFFFAOYSA-N 481.618 4.009 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)CCn2cccn2)cc1 9513674 QMQSPBGGGHOSBQ-AREMUKBSSA-N 482.540 4.356 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)cc2)C1 9586718 ITWDXQUWFNJKFX-GJZGRUSLSA-N 499.416 4.456 0 40 JIAB CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CNC(=O)c1ccccc1 9601410 NHZWXQIDPBHHMA-VWLOTQADSA-N 455.624 4.124 0 40 JIAB C[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 9609761 CIMAHCGKZNVZLY-HNAYVOBHSA-N 470.620 4.052 0 40 JIAB COc1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 9662328 AZLMYOUAUHHZGI-CMTIAEDTSA-N 493.563 4.477 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cc(Cl)ccc1C 9698933 PJJVWNOEYPJXBG-UHFFFAOYSA-N 461.950 4.311 0 40 JIAB Cc1ccc2c(c1)[C@@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1cc(F)ccc1F 9752884 OYDOKGLBIUVKDN-RUZDIDTESA-N 497.498 4.330 0 40 JIAB O=C(CCc1ccsc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9788940 ICBNJDVIQDSAFR-UHFFFAOYSA-N 458.561 4.282 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(Cc4cccs4)n3CCc3ccccc3)cc2N1 9914475 PVVYEQAAWKCVGP-UHFFFAOYSA-N 490.610 4.479 0 40 JIAB C[C@@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)N[C@H](C)c1ccccc1 9947229 NVNLXFQBJZNBTQ-RTBURBONSA-N 483.597 4.451 0 40 JIAB CCOc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 9952040 AXPXNWGPVAYFGL-UHFFFAOYSA-N 458.624 4.241 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1S(=O)(=O)N1CCCC[C@H]1C 10032259 LFOCOWPMDGZCFF-QGZVFWFLSA-N 460.571 4.202 0 40 JIAB Cc1ccc(C)c(Cn2c(=O)c3c(nc4n3CCCN4c3ccc(C)c(Cl)c3)n(C)c2=O)c1 10104834 PPWVEMYAODFINC-UHFFFAOYSA-N 463.969 4.065 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCc1ccc(C(=O)N2CCCCC2)cc1 10276996 VAQUNQIEDKKYDV-UHFFFAOYSA-N 486.597 4.068 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1 10292790 MXZAIQLADVBLCO-UHFFFAOYSA-N 467.747 4.064 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2OC)C(=S)N[C@H]1c1cccc(OC)c1OC(C)C 10354879 VTKFUGJRTLQTLL-NRFANRHFSA-N 456.564 4.374 0 40 JIAB COc1cccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2OCC(=O)N2CCCC2)c1 12549188 GWLFTQDZELNFEO-AREMUKBSSA-N 457.530 4.468 0 40 JIAB C[C@H](NC(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2 12566061 PXHSKXLBRTYVBA-GLCHGYBISA-N 497.661 4.060 0 40 JIAB C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(Cl)cc1)c1cc(F)c(Cl)cc1Cl 12599502 YGIALLDTKNTMBN-BTDLBPIBSA-N 474.747 4.027 0 40 JIAB COc1cc2cc(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c2cc1OC 12709232 VAORRUXDTWNRJH-KRWDZBQOSA-N 471.941 4.412 0 40 JIAB Cc1cccc(C([C@H]2C(=O)c3ccccc3N(C)C2=O)[C@H]2C(=O)c3ccccc3N(C)C2=O)c1 12749098 HEIZCMBTZRCECF-ZEQRLZLVSA-N 452.510 4.030 0 40 JIAB CC(C)Cc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 12778038 ISCFQMVMFNMBCF-KRWDZBQOSA-N 465.015 4.050 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)C1=O 12794916 RGTOJOXPGIEXMY-FNZWTVRRSA-N 476.602 4.293 0 40 JIAB Cc1ccc(-n2nnnc2S[C@H](CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1C 13028338 KHYCWWZJFWBPRZ-JOCHJYFZSA-N 465.604 4.091 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13030203 LWEFCUQSECVMLL-SANMLTNESA-N 471.536 4.404 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3-c3ccccc3)[C@H]2c2ccc(C)cc2)cc1OC 13039360 NFLPDHUGPHCXIU-FTJBHMTQSA-N 496.567 4.389 0 40 JIAB COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cc(Cl)ccc1OC)CC[C@@H](C)C3 13095818 DKIYRFKGQZIZRX-LLVKDONJSA-N 464.996 4.499 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccc(O)cc3)n2C[C@@H]2CCCO2)cc1OC 13123812 REIWTBLTUOXBKH-IBGZPJMESA-N 496.589 4.162 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC(=O)c1cccs1 13127592 ZXXLKLDKNZOPFA-UHFFFAOYSA-N 458.952 4.350 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500893 HKSVBQKPLSSPTP-UPVQGACJSA-N 490.608 4.295 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NCCc2cccs2)cc1 14242154 BLVJFNQTUUUABL-SFHVURJKSA-N 458.605 4.090 0 40 JIAB O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 14357716 UPASYJGRNGHTMO-DMDJSGQRSA-N 471.553 4.223 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2 15222963 AXVDKIKXQQUBIZ-KRGUIMPISA-N 450.535 4.410 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3cccc(NC(=O)c4ccccc4OC)c3)nc2s1 15771926 PXEVJAFFQKMONT-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC(=O)c1ccc(NC(C)=O)cc1 15912524 PBQQJJJFCTUUHC-UHFFFAOYSA-N 466.515 4.346 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 16216008 OYOODSPEVGDGMO-KDSDTBODSA-N 450.563 4.327 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 16507567 YGGKFYQFJPOIQV-UHFFFAOYSA-N 476.042 4.040 0 40 JIAB C[C@H](OC(=O)/C=C/C1=Cc2cc(Cl)ccc2OC1)C(=O)Nc1ccc(N2CCOCC2)cc1 16574239 CUHJXDXHWYSMRJ-IPXWJDOSSA-N 468.937 4.079 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc(CCNC(C)=O)s3)nnc2-c2ccncc2)cc1 16814146 RYVIUEAJLFBJNV-UHFFFAOYSA-N 493.614 4.053 0 40 JIAB CCOc1ccc2nc(NC(=O)c3cccn(OCc4cccc(Cl)c4)c3=O)sc2c1 17315751 ICYIZZPZUUSZSC-UHFFFAOYSA-N 455.923 4.391 0 40 JIAB C[C@H](OC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)C(=O)Nc1c(F)cccc1F 18589512 USECTVCEASNAIH-NSHDSACASA-N 475.498 4.035 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(SC)cc2)CC1 20018504 JHYDNARWGHMAPT-OAHLLOKOSA-N 483.055 4.349 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)c1ccc(Oc2ccccc2)cc1 20459386 DMARWWMZSHXUOA-UHFFFAOYSA-N 481.555 4.476 0 40 JIAB COc1cc(C(=O)Nc2cccc(C(C)=O)c2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253576 MUTZQEYITRKCBU-UHFFFAOYSA-N 482.558 4.125 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OCC)cc2)cc1 22271564 PWYIQUWKLFNPLA-XMMPIXPASA-N 468.575 4.012 0 40 JIAB Cc1nc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)ccc1I 22576532 ZVIUHQQUBAFDAG-UHFFFAOYSA-N 466.131 4.428 0 40 JIAB COc1ccc(Nc2nc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)cc1 22924584 BAXPBDTWNYXBGN-UHFFFAOYSA-N 465.623 4.268 0 40 JIAB COC(=O)c1c(NC(=O)c2cc(OC)cc(OC)c2)sc2c1CCN(Cc1ccccc1)C2 23153729 AVXUVFWLRJFCCJ-UHFFFAOYSA-N 466.559 4.363 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 23967654 ONTUGBACUWVLIF-NRFANRHFSA-N 491.972 4.440 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23968344 RFEBERUSYBVFCO-UHFFFAOYSA-N 459.619 4.376 0 40 JIAB COc1ccc(COC[C@@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 24095737 RIHNBGGBWJYEPO-QFIPXVFZSA-N 475.994 4.117 0 40 JIAB C[C@@H](SCc1csc(-c2cccs2)n1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 25054099 SVRBHIHOHLLJEL-MRXNPFEDSA-N 493.701 4.026 0 40 JIAB COc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 28208757 CPGTUYHIFFFGMN-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB O=C(Cc1csc(-c2ccsc2)n1)N1CCC(C(=O)N2CCc3ccccc3C2)CC1 31188092 ZUAKXHJXJBGPPH-UHFFFAOYSA-N 451.617 4.238 0 40 JIAB O=C1CN(c2ccc(NC(=O)c3csc(COc4ccc(Cl)cc4)n3)cc2Cl)CCN1 32916652 SYBIGRDIEIIEBN-UHFFFAOYSA-N 477.373 4.217 0 40 JIAB COc1ccc(/C=N/N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)CN3[C@@H]2c2ccc(OC)cc2)cc1 37238852 AJLYEKAIOMKNBY-SNMGAZDFSA-N 466.541 4.487 0 40 JIAB COc1ccccc1N1C(=O)C[C@@H](N2Cc3[nH]c4ccccc4c3[C@H](c3ccccc3)C2)C1=O 40372984 VHFXQMARPLUVLI-GBXCKJPGSA-N 451.526 4.456 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(-c2ccccc2)nn1[C@H]1CCS(=O)(=O)C1 41155115 SMRDTIBZAMEPJU-INIZCTEOSA-N 480.373 4.234 0 40 JIAB Cc1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1S(=O)(=O)Nc1ccccc1 44838893 OBZGKDWMPWBDDB-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB Cc1c(-c2nc(-c3ccccc3)no2)sc2ncn(CC(=O)Nc3ccc(F)cc3F)c(=O)c12 49421735 NTZLAIVOEOTMBO-UHFFFAOYSA-N 479.468 4.400 0 40 JIAB CC(C)[C@@H](NC(=O)c1cccc(CS(=O)(=O)NC(C)(C)C)c1)c1ccc2c(c1)OCCCO2 58267316 RWLHISORSYEBGC-HSZRJFAPSA-N 474.623 4.193 0 40 JIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)[C@@H](NC(=O)c3ccc(C)cc3)C(C)C)C2)cc1 58355356 LXFBBCGJARRKJM-URXFXBBRSA-N 464.610 4.118 0 40 JIAB O=C(Cc1ccc(Br)cc1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1 62625920 QRAOAUUTTANXGH-UHFFFAOYSA-N 479.422 4.390 0 40 JIAB CCOC(=O)c1ccc(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 67240964 HWZLUTCRPYFJBR-UHFFFAOYSA-N 473.514 4.031 0 40 JIAB CCOc1ccc(-c2cc3c(=O)n(CCC(=O)N4CCC(Cc5ccccc5)CC4)ccn3n2)cc1 67262465 BDKXVRKHXWSTKR-UHFFFAOYSA-N 484.600 4.433 0 40 JIAB CCc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccccc2OC)C3)cc1 67291255 CDAVXKNGLWKMLT-UHFFFAOYSA-N 464.591 4.042 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2cc3cc(Cl)ccc3o2)n1C 108140031 ZXLLNDMOQDNTEG-UHFFFAOYSA-N 456.911 4.399 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(F)cc1 111470014 ROCNSSNMLIIKND-FGSNJIQSSA-N 498.579 4.383 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c1 138874148 UQEYEXJEDCLQLJ-QHCPKHFHSA-N 485.584 4.033 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1Cl 143075031 PZSCWLRVPYTSJN-NSHDSACASA-N 486.149 4.291 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1C 223142488 NVLTUZLHQYPMLB-ZWKOTPCHSA-N 461.400 4.468 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 223540847 ZZWNLKADPFTVQW-UHFFFAOYSA-N 466.603 4.338 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223669889 OPLUYFPFQHKZBC-SFHVURJKSA-N 461.400 4.307 0 40 JIAB C[C@@H](C(=O)NCCc1ccc(F)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223780273 YCIVAEJSSKSMHK-SFHVURJKSA-N 456.539 4.131 0 40 JIAB Cc1cccc(CCCNS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)c1 224379015 ZSFGZDMLURFNHD-UHFFFAOYSA-N 485.418 4.317 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccccc1OC 224478081 PZWFAVVCPKCVEH-SFHVURJKSA-N 453.366 4.324 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1cccc(C(F)(F)F)c1 224512429 LYRSKULLAVGMCD-UHFFFAOYSA-N 497.583 4.164 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 224888713 ILOAGWDWOPDKMX-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CSc1ccc(S(=O)(=O)NCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1NC(C)=O 225186112 ZGBAEZYPNGGRSO-UHFFFAOYSA-N 474.608 4.193 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1Br 225433308 QWFVIBYOELADKU-HNNXBMFYSA-N 479.390 4.428 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)N1CCc2cc(Br)ccc21 226077406 DQFZJGAJGNODTR-HNNXBMFYSA-N 483.815 4.093 0 40 JIAB COc1ccc(CCc2nc(N3CCC[C@@H]3c3ccc(OC)cc3OC)ncc2C(=O)O)cc1 257243854 IIVYUHZBDWHWAQ-HSZRJFAPSA-N 463.534 4.327 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)c3n[nH]c4c3CCCC4)C[C@H]21 257273702 NHUJJEXCHUNAIY-FEDNAFIGSA-N 479.577 4.057 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC[C@](COc3ccccc3)(CC(=O)N3CCCCC3)C2)c1 257279605 OHIOTLNYDRLDNC-MHZLTWQESA-N 484.662 4.389 0 40 JIAB O=C(NC1CCCC1)c1cnn2c([C@@H]3CCCN3C(=O)c3cccc(N4CCCCC4)c3)ccnc12 257342530 ZPBHHJUPWQGWCW-DEOSSOPVSA-N 486.620 4.369 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1 408617895 HOONTJWIPWHSKE-UHFFFAOYSA-N 451.548 4.041 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 408647005 JEJUEVUGISBREK-UCHKQQSZSA-N 495.362 4.287 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3C)CC2=O)cc1 408658047 KRGPQMTZKYBBEL-SFHVURJKSA-N 486.952 4.140 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5C)C4)c3)C(=O)[C@@H]2C1 408667099 QBONLKYDNRGWAV-AJSBUHFISA-N 472.541 4.108 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cccc2ccccc12 408671807 UWMRMZFFZKFEKC-MRXNPFEDSA-N 467.319 4.137 0 40 JIAB CCOC(=O)COc1cc(Br)c(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OCC 409021996 HIRMRMVCLAUZAS-LZYBPNLTSA-N 472.357 4.234 0 40 JIAB Cc1cccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)c1 409060533 XCAQAIFGSBDVJR-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1)Nc1cccc(Br)c1 409250563 RBGBWLQVZSUGEA-UHFFFAOYSA-N 473.392 4.499 0 40 JIAB COc1cc(C)ccc1Oc1ccc(NC(=O)C2CCN(c3ccc4nncn4n3)CC2)cc1F 511545879 NQWOEGSVRHTBBV-UHFFFAOYSA-N 476.512 4.228 0 40 JIAB O=C(CN1CCC(c2cncc(Nc3ccc(F)cn3)n2)CC1)Nc1ccccc1C(F)(F)F 585181396 HYDCGDNOQAAZOF-UHFFFAOYSA-N 474.462 4.591 0 40 JIAB CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)CCn3ccnc3C)Cc3ccccc31)N2Cc1ccccc1 643567720 RYLIQKVGCMTEFH-WUFINQPMSA-N 499.659 4.400 0 40 JIAB Cc1nccn1CCC(=O)N1CCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccccc2C1 2037912787 FBAWQUNDGKWMTM-UHFFFAOYSA-N 481.685 4.351 0 40 JIAB COC(=O)c1ccc(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)cc1 932115 ALPZGOLCMSFEIB-UHFFFAOYSA-N 471.542 4.005 0 40 JIAB Cc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 1097187 NPTAISYZBYZIHL-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB O=C1CCCc2c1cc(C(=O)Nc1ccc(Br)cn1)c(=O)n2-c1ccc(Cl)cc1 1423926 XVSGRPAVZQLIQY-UHFFFAOYSA-N 472.726 4.420 0 40 JIAB COc1ccc(C(=O)N/C(=C/c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1 1795598 WSXAXSJHXJXWJI-PCLIKHOPSA-N 499.567 4.324 0 40 JIAB biogenic CCc1cccc(CC)c1NC(=O)COC(=O)[C@@H](CC(C)C)N1C(=O)c2ccccc2C1=O 1917066 SLKWZOGOFYBHQP-OAQYLSRUSA-N 450.535 4.004 0 40 JIAB COc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)NCCc2ccccc2)cc1OC 1994401 YQKDHWDBOKGHGD-UHFFFAOYSA-N 459.498 4.215 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cc(OC)c(OC)c(OC)c3)N2C1=O 2249807 SUUGFPREGXKVQM-UNMCSNQZSA-N 496.585 4.495 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccc(C)cc3)c2=O)=N1 2713024 UXPWKBDRLLVXPG-QXHVWWCLSA-N 465.578 4.182 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)Nc1ccc(Cl)cc1F 3231804 DEQQTVZBHVKKOZ-UHFFFAOYSA-N 489.352 4.103 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(C[C@H]4CCCO4)c3C)o2)cc1OC 3355213 SIABEXXJPWFWER-QGZVFWFLSA-N 457.552 4.326 0 40 JIAB COc1cccc(CSc2nc3ccccc3c(=O)n2-c2cc(S(=O)(=O)N(C)C)ccc2C)c1 3431834 DZWSPTGOBFWWNT-UHFFFAOYSA-N 495.626 4.245 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=S)NCc1ccccc1 6192980 QGRNBSMGBJJTPG-UHFFFAOYSA-N 466.651 4.145 0 40 JIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2ccccc2C)c2ccccc23)cc1Cl 8597789 LDFSCBXLNJWRNA-VWLOTQADSA-N 480.973 4.118 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC1=NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1 8720542 QQBYMCSVMWXLII-UHFFFAOYSA-N 485.635 4.224 0 40 JIAB Cc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]2N3C(=O)c4ccccc4[C@H]3SC2(C)C)cc1 8791825 UUJQROBTMIJLHN-VVZHRXSXSA-N 479.646 4.191 0 40 JIAB biogenic COC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)c(F)c2)cc1 8810419 VDCBKAMITJZRQQ-UHFFFAOYSA-N 462.886 4.319 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc4ccc(OC)cc4[nH]3)n2)c1 8860820 SYNSHKSMJCRFNK-UHFFFAOYSA-N 456.549 4.443 0 40 JIAB Cc1nc2cc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@@H]3CCCO3)ccc2o1 8861818 YVMITNQWWGRZFN-SFHVURJKSA-N 467.526 4.444 0 40 JIAB CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8868851 LTXHXGNRGPNNSR-DEOSSOPVSA-N 464.562 4.477 0 40 JIAB COc1ccc(-n2c(S[C@@H](C)C(=O)NC3CCCC3)nnc2-c2ccccc2)cc1OC 9128138 BUZXGHGSIPHZKI-INIZCTEOSA-N 452.580 4.491 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)CCc2nc(-c3ccsc3)no2)c1 9197871 SHPQYRXANDBJLI-UHFFFAOYSA-N 498.586 4.487 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccccc2SCC(=O)NCC2CCCCC2)CC1 9207227 HHHTWZXGLKOBEF-UHFFFAOYSA-N 481.662 4.446 0 40 JIAB O=C(NCCSc1ccc(Br)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9253523 NFCMOTAVCZZRGD-UHFFFAOYSA-N 495.420 4.043 0 40 JIAB C[C@@H](OC(=O)c1ccccc1SCC(=O)N(C)C)C(=O)Nc1cc(Cl)cc(Cl)c1 9253676 JZPXZHCNEITHJI-GFCCVEGCSA-N 455.363 4.358 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)Nc4ccc5c(c4)OCCO5)ccc3c2=O)cc1OC 9420932 YAFAZWPPEKSEAC-UHFFFAOYSA-N 489.480 4.266 0 40 JIAB biogenic CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1 9533583 TXSMMZPBNHLBBZ-UHFFFAOYSA-N 488.613 4.419 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)on1 9579120 DKYURDICWRQQAN-MRXNPFEDSA-N 459.547 4.280 0 40 JIAB C[C@H](Sc1nnc(-c2cccnc2)n1Cc1ccco1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9606585 DAJTTWVJQKSWBT-INIZCTEOSA-N 488.573 4.226 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1 9632620 GFFNKUUJYQGLAF-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C 9643573 QZKJXBCMWNEOPI-UHFFFAOYSA-N 497.621 4.325 0 40 JIAB O=C(COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1)Nc1ccc(Cl)cc1F 9663489 SUXRTRPLGOZDPQ-UHFFFAOYSA-N 488.924 4.026 0 40 JIAB C[C@H](c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1-c1ccc(F)cc1)N1CCCCC1 9729747 SHOGARNUTJXVOB-QGZVFWFLSA-N 497.596 4.091 0 40 JIAB CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C2CCCC2)cc1)c1nc2ccccc2s1 10220607 AEMIAPKRKRUUSO-UHFFFAOYSA-N 486.663 4.068 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)c1 11502579 NUKVYOKKOHNHCU-UHFFFAOYSA-N 493.532 4.230 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccc(OC)cc4)[C@@H]3C2=O)cc1 11667212 NKEZYWTWEOVIMM-VABKMULXSA-N 492.915 4.186 0 40 JIAB Cc1cc(C)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]n2)c(O)c1 12062981 RKEDFQMCQRPLJW-UHFFFAOYSA-N 468.579 4.072 0 40 JIAB Cc1cccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 12487245 GVUPPFMLZWOUPJ-VWLOTQADSA-N 471.513 4.002 0 40 JIAB COc1ccc(NC(=O)c2ccccc2N[C@@H](C)C(=O)Nc2ccc(N3CCOCC3)cc2)cc1 12536499 PDWVBDSRYNNTNC-IBGZPJMESA-N 474.561 4.223 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3c(C)noc3C)ccc2N2CCCC2)cc1 12552294 AFFHFNDOFLWMRG-UHFFFAOYSA-N 498.605 4.272 0 40 JIAB CCC(CC)NC(=O)c1cccc(S(=O)(=O)Nc2ccc(OC)c(Br)c2)c1 12605169 MZUCRFUGGLDZAD-UHFFFAOYSA-N 455.374 4.177 0 40 JIAB CCOc1ccc(-n2c(CCC(=O)NCc3ccc(OC)cc3)nc3ccccc3c2=O)cc1 12794818 UZSBEZXASVXULU-UHFFFAOYSA-N 457.530 4.042 0 40 JIAB COc1ccc([C@@H](CNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N(C)C)cc1 12925261 GAWGLMUNAHCQRD-HSZRJFAPSA-N 490.629 4.251 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1cccnc1 13030984 DLTJWZHQEMFILC-MHZLTWQESA-N 484.604 4.326 0 40 JIAB CCCc1ccc(S(=O)(=O)N2CCN(CC(=O)N(c3ccccc3)C3CCCCC3)CC2)cc1 13037918 FNUBLQLBESCJFE-UHFFFAOYSA-N 483.678 4.311 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c1 13072904 FCBXHEWSVPRBMQ-UHFFFAOYSA-N 495.553 4.483 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)c2)C[C@H](C)O1 13116007 WWQDYZUVLQLTAI-KBPBESRZSA-N 493.557 4.139 0 40 JIAB COc1ccc2cc(CN(C3CCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 13498711 CJSCTNJQGOFGRJ-JOCHJYFZSA-N 452.603 4.420 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506443 DYDVAGOJWNGIIL-VWLOTQADSA-N 493.629 4.332 0 40 JIAB Cc1c(CCC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12 13627651 YVFURWOKKVFKOY-UHFFFAOYSA-N 476.504 4.310 0 40 JIAB COc1ccc(CN(C)C(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13679470 DZFQYULRAHGZEP-GOSISDBHSA-N 485.433 4.202 0 40 JIAB CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OCC(C)C)cc4)cc3)nn12 14273944 DJEZKXUWXPNDHT-UHFFFAOYSA-N 494.646 4.255 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 14353528 LOMSQKYMVHLXEL-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cc(C)ccc1C(C)C 14375057 ZQRBLHPUXYEOEQ-UHFFFAOYSA-N 460.596 4.319 0 40 JIAB Cc1cc(Cl)cc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCCN21 16009844 ZRHLKICJDXMAIH-DDOIHHOZSA-N 489.881 4.098 0 40 JIAB CCCCc1cc(=O)oc2cc(OC(=O)[C@H](NS(=O)(=O)c3ccc(C)cc3)C(C)C)ccc12 16021814 HKLTUNMXYGJKGE-XMMPIXPASA-N 471.575 4.353 0 40 JIAB CCOc1ccc(CN(C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)[C@@H]2CCS(=O)(=O)C2)cc1 16742426 QSNZVJTVQACGMB-PKOBYXMFSA-N 465.999 4.030 0 40 JIAB COc1ccccc1N1CCN(C(=O)CSc2nccn3nc(-c4ccc(Cl)cc4)cc23)CC1 16841159 DRLQBSBZWMOEAY-UHFFFAOYSA-N 494.020 4.499 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc32)cc1 17050733 GLHIGAOOUJONAT-UHFFFAOYSA-N 450.516 4.118 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)C1 17244805 KFMQEMWTWUHSCA-CHWSQXEVSA-N 465.547 4.493 0 40 JIAB COc1ccc(OCC(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)Nc2ccc(Cl)cc2)cc1 19898463 TZXCJRYFJSBKNL-JOCHJYFZSA-N 479.920 4.110 0 40 JIAB COc1ccc([C@@H](CC(=O)NCc2ccc(C)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935815 ZHALPEJBQPGXQP-XMMPIXPASA-N 452.576 4.072 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1Cl 20006090 SIVIDWZKRMAWSI-JOCHJYFZSA-N 472.994 4.494 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Br)cc3)cc2)cc1 20455397 HGGMKCZUOGHEHX-UHFFFAOYSA-N 475.364 4.440 0 40 JIAB CCc1cccc(C)c1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccccc2)c2ccccc21 20573868 YCIBRQMPWMGONA-MHZLTWQESA-N 471.582 4.476 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21 20574089 FHZNVSLFEDYAER-RUZDIDTESA-N 493.972 4.267 0 40 JIAB CCCn1cnc2nc(COc3cc(NC(=O)c4ccc(Cl)cc4)ccc3C)cc(=O)n21 21797195 KLIJELNBLZXSAY-UHFFFAOYSA-N 451.914 4.094 0 40 JIAB COc1ccc(CNC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc1OC 22503969 FGFMNOITMHQZCE-UHFFFAOYSA-N 487.603 4.229 0 40 JIAB O=C(CN1CCN(Cc2csc3ccccc23)CC1)Nc1ccccc1I 22816773 UDIGKLHFNXNDHV-UHFFFAOYSA-N 491.398 4.262 0 40 JIAB Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCN(Cc3ccccc3)CC2)cc1 22929258 ORLPVNXDUWOHMC-SANMLTNESA-N 456.569 4.076 0 40 JIAB COc1ccc(-c2nc(CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)cs2)cc1 23249023 MQVVGYLLOFLYBS-UHFFFAOYSA-N 450.608 4.192 0 40 JIAB Cc1ccc(S(C)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl 23878777 VRCWLQIXNPATLX-QWHCGFSZSA-N 458.363 4.128 0 40 JIAB O=C(CCS(=O)(=O)Nc1ccccc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 24745612 UMTDQPRWYOCQER-UHFFFAOYSA-N 499.583 4.030 0 40 JIAB COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCc3csc(NC(C)=O)n3)nc2c1 24920814 ZNXOQIIYHTTXHU-UHFFFAOYSA-N 494.598 4.133 0 40 JIAB O=C(Nc1cc2c(cc1Br)OCCO2)c1ccc(NS(=O)(=O)c2ccccc2)cc1 24945809 GIOCQFUNAAIIRD-UHFFFAOYSA-N 489.347 4.273 0 40 JIAB CC(C)n1ncc2c(C(=O)NCCCN3C(=O)NC4(CCCCC4)C3=O)cc(-c3ccccc3)nc21 25930749 AURFMPREMFQXEQ-UHFFFAOYSA-N 488.592 4.054 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)Nc2nc3cc(C(F)(F)F)ccc3n2Cc2ccco2)cc1 26698303 JBKGBAXQHANANT-UHFFFAOYSA-N 486.450 4.464 0 40 JIAB O=c1/c(=C\c2ccc(-c3cccc(Br)c3)o2)sc2nc(-c3cccs3)nn12 26842009 NXDNZTNZNOQIRL-MHWRWJLKSA-N 456.346 4.450 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c1 28208846 ISYSKUXZPYEUSW-UHFFFAOYSA-N 477.586 4.358 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(Cl)ccc1NC(=O)CN1C(=O)N(C)C2(CCCCC2)C1=O 32832333 RBRFEIIUCMJKMI-CALCHBBNSA-N 489.016 4.279 0 40 JIAB C[C@@H](OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)N1CCN(c2ccccc2)CC1 32869735 RLFZNTYHSDQGPX-HXUWFJFHSA-N 466.541 4.191 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCCCC4)nc3)cc2)cc1 32936029 MSNVQIAKPIQPFY-UHFFFAOYSA-N 494.617 4.201 0 40 JIAB Cc1cc(C)c2c(n1)sc1c(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)ncnc12 32985987 DJDDFFWYRLBZBF-UHFFFAOYSA-N 475.574 4.118 0 40 JIAB CCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2N2CCN(C(=O)CC)CC2)c1 33775995 FHCXXRIEFCKQHM-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB COC(=O)C1=C(C)N=C2SC[C@@](O)(N(c3ccccc3)C(C)C)N2[C@H]1c1ccc(OC)cc1 34871708 MXPZMIVDPXMENH-WIOPSUGQSA-N 467.591 4.163 0 40 JIAB O=C(NCc1cccnc1)C1CCN(C(=O)Cn2c(-c3ccccc3)cc3ccccc32)CC1 36397776 MZAYIQKUOLHVTK-UHFFFAOYSA-N 452.558 4.258 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)sc2c1CCCC2 38771694 DDBUUFBDEOABAJ-UHFFFAOYSA-N 490.647 4.372 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)cc1 40717890 WMYMWSAGLHRXFC-UHFFFAOYSA-N 474.399 4.405 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)[C@@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44948689 KJCUCQAANMSRDB-IERDGZPVSA-N 483.030 4.415 0 40 JIAB COc1ccc(CNC(=O)c2ccc3c(=O)n(-c4cccc(C)c4)c(N4CCCC4)nc3c2)cc1 48990452 JNZVDTIPSYDATF-UHFFFAOYSA-N 468.557 4.233 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc(Cl)c3C)c2=O)cc1 49421561 WJORSUPKLGBYGJ-UHFFFAOYSA-N 458.967 4.207 0 40 JIAB O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C1CCN(C(=O)c2ccco2)CC1 57336114 YDHAIMJGJBZQQP-UHFFFAOYSA-N 472.589 4.093 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2)cc1F 57425529 ZTDJOVWENNDPOE-UHFFFAOYSA-N 455.536 4.385 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)Nc1ccc(F)cc1 57523161 XFYKXFPBLZFEFR-MRXNPFEDSA-N 453.495 4.192 0 40 JIAB CC(C)c1cccc(NC(=O)Cn2nc3c(-c4nc(-c5cccc(F)c5)no4)cccn3c2=O)c1 67219304 AQKYYCZUVNYROG-UHFFFAOYSA-N 472.480 4.114 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)Nc1cc(F)ccc1F 67291136 DIVWWWAZMJDOHR-UHFFFAOYSA-N 481.480 4.183 0 40 JIAB Cc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ccc(Br)c(I)c1 95348991 GYGGVIHKDUBCFP-MRVPVSSYSA-N 462.129 4.146 0 40 JIAB COc1ccc(S(=O)(=O)N2CCN([C@H](c3ccccc3)c3cc(C)ccc3C)CC2)cc1 96183752 LTFXZCDFGWGSKY-AREMUKBSSA-N 450.604 4.408 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H](C)CCc2ccccc2)C1 103394477 WGTUZGNYSAMBBQ-UYAOXDASSA-N 479.042 4.277 0 40 JIAB O=C(Nc1cc(-c2nnc3n2CCCCC3)ccc1F)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 105861551 ZJYAQTGPYDLFFW-FQEVSTJZSA-N 473.552 4.291 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 223464476 OWWYBKBGUSQBRH-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccncc2)c1 223519517 YYCLIABPAKBTDU-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1C 223694920 LPQBIQDMLWQGHR-UHFFFAOYSA-N 460.640 4.342 0 40 JIAB Cc1cc(N(CC(=O)NCCOc2ccc(C(C)(C)C)cc2)S(C)(=O)=O)ccc1Br 223869465 KQHBXSXRQOOPDM-UHFFFAOYSA-N 497.455 4.016 0 40 JIAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 224201391 DQQVSKKCSMVXCT-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224692733 QRNNJWVVQOZDRS-QHCPKHFHSA-N 477.001 4.316 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC(C)C)cc1 224930483 DPAKAFZDHLXBGA-SANMLTNESA-N 478.564 4.378 0 40 JIAB CCc1ccc(N(CC(=O)Nc2ccc3c(c2)sc(=O)n3CC)S(=O)(=O)c2ccccc2)cc1 225086764 OIZXXDZDYUKYIJ-UHFFFAOYSA-N 495.626 4.479 0 40 JIAB Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2sccc2C)ccc1NS(C)(=O)=O 225444718 GUTZGVUGKSVBHH-OALUTQOASA-N 458.634 4.309 0 40 JIAB CC/C(C)=C/C(=O)O[C@@H]1[C@H](O[C@]2(C)CC[C@@H]3[C@H]([C@H]4[C@@H]2CC[C@H]4C)C3(C)C)O[C@H](C)[C@@H](O)[C@@H]1O 252680015 UQUYXFBISSCISA-XXQHVGSUSA-N 464.643 4.225 0 40 JIAB biogenic,in-vitro COc1cccc(Nc2ncccc2C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)c1 257249260 JHMWQBLQSFQERZ-SANMLTNESA-N 458.518 4.071 0 40 JIAB CCOc1ncccc1C(=O)N1CCC2(CC1)CO[C@H]1c3ccccc3O[C@@](C)(CCC(=O)O)[C@@H]1C2 257305272 SPFSSGQGSKDPGP-QURRFSBHSA-N 494.588 4.496 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1 260770990 WCVCZBBAWKPFLL-STQMWFEESA-N 475.394 4.043 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)c1ccccc1OC)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 260836968 CCJVMEUVVNYROY-DYVFJYSZSA-N 459.395 4.424 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 408640189 HZTUMJIIPIDKQU-BGACZQCLSA-N 474.557 4.188 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1 408665660 VJZXOFMFHNGZPR-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1)Nc1ccccc1 408750769 RLRZFLSUWHFZLZ-FJAKRLOMSA-N 479.583 4.489 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)c2ccc(F)cc2)cc1OC 409136711 UQNSPFHEUUNMMR-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)CCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 409181103 WLWNICVCGCUFSN-UHFFFAOYSA-N 471.815 4.429 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)NC2CCCCC2)n1C 409351877 XHFXZILDFUWQPA-GFCCVEGCSA-N 470.426 4.154 0 40 JIAB Cc1cnn(CCOc2ccc(CN3CCC(O)(COc4cccc(Cl)c4)CC3)cc2)c1 585274333 VWOIKZKSMDGEHX-UHFFFAOYSA-N 455.986 4.330 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OC)cc2)cc1 650464 COUWHYJMWJFROW-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB Cc1cc(I)ccc1NC(=O)[C@H]1CSCN1C(=O)OCc1ccccc1 714445 PORQDFCGLNNDFQ-QGZVFWFLSA-N 482.343 4.250 0 40 JIAB Cn1nc(C(=O)Nc2cccc(Br)c2)cc1C(=O)Nc1cccc(Br)c1 845776 WURUWJLNJQDHDY-UHFFFAOYSA-N 478.144 4.450 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=O)NCc3ccccc3)cc2c1 1353266 CFGQFKINIDWXOH-UHFFFAOYSA-N 455.514 4.477 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 1366644 SMMYYKMNLGULKX-HXUWFJFHSA-N 471.351 4.121 0 40 JIAB [O-][n+]1c(CSc2nc3ccccc3[nH]2)c(CSc2nc3ccccc3[nH]2)[n+]([O-])c2ccccc21 1794194 WNGAWHNBVQBICP-UHFFFAOYSA-N 486.582 4.444 0 40 JIAB COc1cccc(N2CCN(C(=O)c3cnn4c3N[C@@H](c3ccco3)C[C@H]4C(F)(F)F)CC2)c1 2194671 BZZBSTSWUJILQC-QUCCMNQESA-N 475.471 4.107 0 40 JIAB COc1ccc(OC)c(-n2c(N)c(C(=O)NCCc3ccccc3OC)c3nc4ccccc4nc32)c1 2290206 JQLCTCIFCCBUPK-UHFFFAOYSA-N 497.555 4.154 0 40 JIAB COc1ccc(CCn2c(N)c(C(=O)NC3CCCCC3)c3nc4ccccc4nc32)cc1OC 2352686 RDDPKXFJMRONNE-UHFFFAOYSA-N 473.577 4.489 0 40 JIAB CN(C)C(=O)c1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3ccccc3c2=O)cc1 2368529 LTNUGVUNSKYNFK-UHFFFAOYSA-N 460.921 4.057 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3OC)c2)cc1Cl 2621363 GAPPUVFLJUUADW-UHFFFAOYSA-N 490.965 4.443 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)sc(C)c1C 3338593 NGXCAVBAXGZNKI-UHFFFAOYSA-N 452.532 4.374 0 40 JIAB Cc1cc2nnc(SCC(=O)N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)n2c2ccccc12 3407282 YKWPTMDNJXOFDQ-UHFFFAOYSA-N 495.555 4.439 0 40 JIAB C[C@H](O)Cn1c(SCC(=O)Nc2ccccc2Oc2ccccc2)nc2ccccc2c1=O 3443372 VTWDOYPQZGKELF-KRWDZBQOSA-N 461.543 4.300 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)c1)c1ccc(Br)cc1 4157380 JXUNIDFJZVUAPU-RWFYYTQISA-N 482.330 4.024 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC 8584802 FOPHPECKRXBLJS-HSZRJFAPSA-N 450.535 4.006 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)ncc2S1(=O)=O 8673257 VBKPRLJZBZLLHI-UHFFFAOYSA-N 494.520 4.422 0 40 JIAB CCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1 8721090 GEFPRFXVYUNLNU-OAQYLSRUSA-N 487.585 4.110 0 40 JIAB COc1ccc(Br)cc1-c1nc(CSc2nnc(-c3ccco3)n2N)cs1 8744609 ZDFBBXFWTATEEE-UHFFFAOYSA-N 464.370 4.439 0 40 JIAB O=C1[C@@H]2CCCN2c2ccc(S(=O)(=O)N3CCCC3)cc2N1Cc1cccc(C(F)(F)F)c1 8762615 OJKVVPBRJPXQRS-FQEVSTJZSA-N 479.524 4.006 0 40 JIAB C[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccccc2)c1)C(=O)N1CCc2ccccc21 8824929 YQCAKLYUUFRXMR-QGZVFWFLSA-N 498.988 4.300 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCCO4)C2=O)c(C)n1Cc1cccs1 8850566 QCZSGXVJZHWISH-SANMLTNESA-N 493.585 4.026 0 40 JIAB CCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1 8868679 STJBWFMNINUEMV-SFHVURJKSA-N 466.397 4.067 0 40 JIAB CCCOc1ccc(CN(C(=O)c2nc(SCCC)ncc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 8916801 LWFUEANJFUMPBE-QGZVFWFLSA-N 498.070 4.250 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C)c2C)cc1Br 9237835 PAYXCYNTTUDBHC-MOPGFXCFSA-N 488.411 4.372 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9284325 XKWVBTOTRFFPFV-MRXNPFEDSA-N 478.998 4.434 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(NC(C)=O)cc3s2)cc1 9354563 SRABNLRAOCDDRC-UHFFFAOYSA-N 474.608 4.318 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)COc3cccc(C)c3C)ccc2OC)cc1 9439055 ACIAFEQQAXCJMN-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB COc1ccc(C(=O)COC(=O)C[C@H](NC(N)=O)c2cccc(Oc3ccccc3)c2)c(OC)c1 9464128 OIAYCLKOABPKRY-QFIPXVFZSA-N 478.501 4.022 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1Cl)c1ccc(-c2ccccc2)cc1 9508822 FIBJKMQQYBQMHC-UHFFFAOYSA-N 471.962 4.290 0 40 JIAB COc1cccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)c1 9526187 AKCHSZFHUKOTLR-HNNXBMFYSA-N 494.602 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)C2)cc1 9579523 JAUJLZQVQIEEPA-OALUTQOASA-N 499.658 4.112 0 40 JIAB COc1ccc(CCNc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)cs2)cc1OC 9635172 XAZWMPFVQPGUSN-UHFFFAOYSA-N 473.620 4.266 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3ccc(Nc4ccccc4)nn3)CC2)cc(OCC)c1OCC 9716391 UEALTBRUIGHCPS-UHFFFAOYSA-N 491.592 4.379 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccnc3)nn2[C@H]1c1ccccc1OC 9731877 ACSIIKCQXMPAAA-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2Cl)n1-c1ccccc1)C(=O)NC[C@H]1CCCO1 9782732 SZOUWEUGHWVPLO-FUHWJXTLSA-N 472.998 4.276 0 40 JIAB CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3cc(F)ccc32)cc1 9857034 JGKQQTSHQLDCCH-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB Cc1cccc(NC(SCC(=O)Nc2ccc(C)c(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 9974093 PBYJZGZVJWUPHE-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1 10143667 LYLJFFGVAHHBRR-UHFFFAOYSA-N 457.577 4.481 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(C)cc2)cc1 10449564 PORDENBLPBWHMN-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2nc(CC(=O)Nc3nc4ccccc4s3)cs2)c1 11027592 DDOVTQYLXXNOBC-UHFFFAOYSA-N 454.533 4.204 0 40 JIAB C[C@H](SCc1nc(N)nc(Nc2ccccc2)n1)C(=O)Nc1ccc(Br)cc1 11047473 IGKXJMXIKVHXNI-LBPRGKRZSA-N 459.373 4.220 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccccc1I 11439291 SJYMMNVVKGRAPL-UHFFFAOYSA-N 459.667 4.057 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)c1C 12552535 MLHLXJVNMPSXIO-SFHVURJKSA-N 466.559 4.366 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)cn1)c1cc2ccccc2cc1NS(=O)(=O)c1cccs1 12552632 GFZWUSAZLRFRIL-UHFFFAOYSA-N 494.598 4.186 0 40 JIAB COc1ccc2c(C)cc3nn(CN4CCC(c5nnc6ccccn56)CC4)c(=S)n3c2c1 12554217 VYRQHOPKYYXXPL-UHFFFAOYSA-N 459.579 4.215 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1C 12637611 CVPIEDFERHVJLZ-RUZDIDTESA-N 456.594 4.195 0 40 JIAB COc1ccccc1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)c1ccccc1F 12645576 WEJGTNPVJFVRMX-UHFFFAOYSA-N 460.461 4.247 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)OCC(=O)c3cccc(C(F)(F)F)c3)cc2)C1 12648724 WHAPVFKOWJPVDS-IYBDPMFKSA-N 483.508 4.412 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)CCOc2ccc(Br)cc2)nn1-c1ccccc1Cl 12855554 GNSAQIMURLBNKC-UHFFFAOYSA-N 476.758 4.108 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2C)cc1 13506862 RHYOMHAADDYXCH-SANMLTNESA-N 489.572 4.160 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 13573543 LEPGWNGCYOPONF-NYRALYSJSA-N 464.974 4.117 0 40 JIAB O=C(C[C@@H]1C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 13811640 RRLJNUXGCNKSCN-SLFFLAALSA-N 460.361 4.274 0 40 JIAB CCc1ccccc1N1C[C@H](c2nnc(NC(=O)COc3ccc(Cl)cc3)s2)CC1=O 13944433 PZDRMTXAOWUZKJ-OAHLLOKOSA-N 456.955 4.292 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)COC(=O)c1ccc2noc(-c3ccccc3)c2c1 14706128 UAOSSVVHJJZCLF-UHFFFAOYSA-N 466.497 4.496 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1C 14706319 IKJVPRCXNWPUCE-UHFFFAOYSA-N 466.485 4.011 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(Br)c(Br)s2)nc1C 14865849 OFBWFNOCSVUHEX-UHFFFAOYSA-N 454.165 4.467 0 40 JIAB C[C@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)ccc21 15228743 WDXDZRCZFPOVFL-ZTMOJVSCSA-N 488.352 4.425 0 40 JIAB COc1cccc(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3cccc(C)c3C)cc2)c1OC 15463670 PEKAIEGDLBEDHM-UHFFFAOYSA-N 468.575 4.394 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)[C@H](c3ccco3)C2)cc1 16044971 KMUABLBNRTUQGW-FIPFOOKPSA-N 482.540 4.049 0 40 JIAB Cc1nn(-c2cccc(C(F)(F)F)c2)c(C)c1C(=O)C(=O)Nc1ccc2c(c1)OCCCO2 16206598 VEOHTJCIVFVAEM-UHFFFAOYSA-N 459.424 4.491 0 40 JIAB O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc(I)c1 16450431 SQIMGVKUPWQRLS-UHFFFAOYSA-N 451.333 4.018 0 40 JIAB CCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21 17083443 FWSKQWCSMYISAM-SFHVURJKSA-N 453.130 4.039 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)cs1 17524551 QCWVZFTYKSTFOA-UHFFFAOYSA-N 491.038 4.023 0 40 JIAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(-c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 18178221 UYNUGTZLFVIBLV-YCAMKHIRSA-N 452.510 4.265 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCCOc3ccccc3OC)n2-c2ccccc2)cc1 18273815 KWXUIRMGTLAWNT-UHFFFAOYSA-N 490.585 4.239 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930959 FZYARELFVQOSBM-RPWUZVMVSA-N 469.006 4.423 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1Cl 20006117 KJOLAOQXPTZMNQ-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CSCc3ccc(Cl)cc3)cc2)n1 20110962 LQESXGLLOLNMSS-UHFFFAOYSA-N 462.984 4.111 0 40 JIAB Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCN(CCc5ccccn5)CC4)c(C)c3cc2c1C 20759964 FPUGOMGJDCQEIA-UHFFFAOYSA-N 487.600 4.487 0 40 JIAB biogenic O=C(CSC1=Nc2ccccc2C2=N[C@@H](Cc3ccccc3)C(=O)N12)Nc1ccc(F)cc1 21643977 XBMMEMGEFYZBPO-NRFANRHFSA-N 458.518 4.399 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2SC)cc1 22271729 KGKLZYUEVUGNEV-JOCHJYFZSA-N 470.616 4.336 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(NC(=O)c3cccc(S(C)(=O)=O)c3)c(Cl)c2)cc1F 22975022 IFSRMCRYHJXSEY-UHFFFAOYSA-N 490.940 4.325 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc(C(F)(F)F)nc2C)c1 24557451 ODJITKVATJTFER-UHFFFAOYSA-N 484.544 4.292 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NCC(=O)Nc1ccc2c(c1)OCCCO2 24776090 NYIMNNBGEQOVLS-UHFFFAOYSA-N 477.517 4.168 0 40 JIAB CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 28294124 QFECGTLWIBADAB-LLVKDONJSA-N 476.655 4.483 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCC1 30756753 RFALFISCXKEHMB-VWLOTQADSA-N 464.587 4.308 0 40 JIAB Cc1ccc(N2CCN(C(=O)COc3ccc(-c4nc(-c5ccccc5)no4)cc3)CC2)cc1 32579021 RJNVIHLJLAHGCT-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB CCN(CC)C(=O)[C@@H](Sc1ccc(S(=O)(=O)N2CCCCCC2)cn1)c1ccccc1 32741863 ORWQTYSDDUBJHI-QFIPXVFZSA-N 461.653 4.348 0 40 JIAB O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 32944970 SEFJENUGRBDWCH-UHFFFAOYSA-N 476.938 4.045 0 40 JIAB Cc1ccn2c(=O)cc(COc3cc(NC(=O)Nc4ccc5c(c4)OCO5)ccc3C)nc2c1 33068107 CCLVRUYLZBTNEV-UHFFFAOYSA-N 458.474 4.263 0 40 JIAB Cc1ccc(NC(=O)CS[C@H](C)C(=O)N[C@@H](c2ccc(Cl)cc2)c2nccn2C)cc1 33232653 BHZIBNCTAGSEPO-IERDGZPVSA-N 456.999 4.348 0 40 JIAB COc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)n([C@@H]3CCS(=O)(=O)C3)n2)cc1Cl 33325841 IVAPOANDAUBZAW-GOSISDBHSA-N 473.982 4.441 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccccc1OCC(=O)NCc1ccccc1 33746349 KAGVILGJSRAPBD-HSZRJFAPSA-N 463.559 4.150 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)c1C 36403775 SVYRFGVCKNBNRM-UHFFFAOYSA-N 480.996 4.327 0 40 JIAB CCC(=O)N1CCN(c2oc(-c3ccccc3Cl)nc2S(=O)(=O)c2ccc(C)cc2)CC1 44974583 SPDWTPGLMRJYLU-UHFFFAOYSA-N 473.982 4.195 0 40 JIAB COc1ccccc1N1CCN(c2cc(SCC(=O)Nc3ccc(Cl)cc3F)ncn2)CC1 49006774 ADTYWYCPSNSPNE-UHFFFAOYSA-N 487.988 4.335 0 40 JIAB Cc1nc([C@@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1 58324482 LGAQQFAERHYQEU-QFIPXVFZSA-N 475.622 4.030 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 64985299 ODSQVCNMYDHUAP-HXUWFJFHSA-N 462.449 4.300 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(Cc5ccc(OC)c(F)c5)c(=O)n4ccn3n2)cc1 67260537 VXJCHVUCMSVXOF-UHFFFAOYSA-N 461.497 4.186 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21)NCc1cccc(C(F)(F)F)c1 67318012 QJQGKLBNJAMEGN-UHFFFAOYSA-N 468.435 4.264 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccccc2OC)c1 67689804 BTUCRVFOEDYZKB-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1 69627995 NAICSGJAYPKQRA-OAHLLOKOSA-N 497.477 4.116 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2SC3=NCN(c4cccc(Br)c4)CN3C2=O)cc1C 72333644 LIRJIHRJLITCOO-SFHVURJKSA-N 473.396 4.130 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCc3ccccc3F)cc1)CC(=O)N2 72402767 GWSDRLCOEWOQJD-GOSISDBHSA-N 469.480 4.039 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1csc(-c2ccc(S(C)(=O)=O)cc2)n1 95947502 IVRDZZCTCOTSKW-KDOFPFPSSA-N 482.624 4.196 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101168368 XNAWUXHNKFQZPE-FSSWDIPSSA-N 450.878 4.105 0 40 JIAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 102767061 WQVPVJGZFPWLKP-OKILXGFUSA-N 452.363 4.154 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc(OC)c3OCc3cccc(C)c3)C2=O)o1 108175496 DQENPUVDZGDLHW-MOSHPQCFSA-N 476.485 4.055 0 40 JIAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 218664478 HIAINZJTIBWGDO-BBTUJRGHSA-N 471.406 4.155 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)cc1 222900272 IVSUOXOKXQTRNN-ZDUSSCGKSA-N 480.999 4.050 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4c(c3)CCCC4)CC2)c1 222964098 JTTDJNSKHNOOGG-HXUWFJFHSA-N 454.636 4.293 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCCOc1ccc(OC)cc1 223066382 QKHUXUDACXCHQS-QGZVFWFLSA-N 477.399 4.170 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(OC)cc1 223202635 FDCKTFCYLYLJNE-IRXDYDNUSA-N 477.399 4.169 0 40 JIAB O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccccc1 223207190 MGXPTUMWDKHOOL-KAYWLYCHSA-N 474.576 4.304 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 223491997 ONAVMNPXKHTQMG-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(CC)cc1 223966077 FEPHTDCABFDVRP-QGZVFWFLSA-N 461.400 4.334 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(SCC(C)C)s3)cc2)cc1 225663745 BPJHAFZJWJRMFT-UHFFFAOYSA-N 492.648 4.372 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)c1 225726992 MZGDXMVGNCPSCM-SFHVURJKSA-N 461.400 4.326 0 40 JIAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCc3ccccc3C2)n1 225889208 YIDMVTAKTWXWKY-UHFFFAOYSA-N 487.677 4.061 0 40 JIAB C[C@H]1CCCCN1c1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCc2ccc3c(c2)OCO3)n1 226012605 VTPJBQQDPGERRS-MSOLQXFVSA-N 482.654 4.307 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3c(C)cc(Br)cc3C)C2)cc1 226048516 KUZALBIUNNPTBM-MRXNPFEDSA-N 481.412 4.114 0 40 JIAB Cc1cc(Cl)c2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]2[C@H]2CCCN21 247923190 OPHPNPHFPLFZHW-SCYDXJQRSA-N 489.881 4.098 0 40 JIAB NC(=O)C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2ccccc2Br)C1 257216081 CSZXUGSHVNVHFU-OAQYLSRUSA-N 465.775 4.279 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CNC(=O)c4ccccc4)CC3)CO[C@H]21 257245213 IONLMMPGIGMXKC-WIOPSUGQSA-N 492.616 4.373 0 40 JIAB CN(Cc1ccccn1)C(=O)c1nc(-c2cnc(NCc3ccccn3)s2)n2ccccc12 306125089 CGORMVUQKKCQFP-UHFFFAOYSA-N 455.547 4.132 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(Cl)ccc1Cl)S(C)(=O)=O 408559280 UUWWFNJKUJXXQC-JTQLQIEISA-N 451.759 4.449 0 40 JIAB COc1cc(OC)cc(-c2nc(SCc3nc(O)c4c5c(sc4n3)CCCC5)n[nH]2)c1 408581485 IMYZMVDGEJXVRF-UHFFFAOYSA-N 455.565 4.370 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1)C(=O)N1CCOCC1 408587348 BOGMDXBUOSVHEW-LBPRGKRZSA-N 493.796 4.074 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3O[C@H](C)CC)c(=O)n2[C@H]1c1ccc(C)cc1 408605264 YAMSSWQCKRCQNH-BDYTVUMISA-N 490.625 4.284 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2CC)Cc2ccccc2)cc1 408622570 PFUOIMOFTIAPHZ-UHFFFAOYSA-N 452.576 4.477 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1NC(=O)c1ccc(Cl)cc1 408623681 PIMZDGVPYDIOJJ-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)cc1 408641249 CCSNUKUJOHCAKF-IPHXSNPTSA-N 468.937 4.010 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 408645328 LBQYKFAWQSXUOK-LLVKDONJSA-N 471.724 4.190 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3cccs3)cc2)CC1=O 408665014 ZGBYWJIOAGGJGR-GOSISDBHSA-N 463.511 4.055 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2c(F)cccc2F)C1 408700555 HVPXZAAPPSRGAO-INIZCTEOSA-N 452.523 4.136 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(-c4ccccc4)o3)c2=O)=N1 409032123 IYDNAGFJQQLDGR-FVIVVMBBSA-N 470.550 4.058 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)cc1 409059932 YYPNJCFKMCTXTM-RRPNLBNLSA-O 469.609 4.166 0 40 JIAB CCN(CC)c1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409062263 QXZQSKUELISRAP-DQEYMECFSA-O 493.990 4.341 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(F)cc2)cc1 409381328 LMDRRCFXICBVGD-UHFFFAOYSA-N 488.537 4.076 0 40 JIAB O=C(CCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCc2[nH]c3ccccc3c2C1 524729118 DNVHEASEMXDAAX-HHHXNRCGSA-N 476.536 4.258 0 40 JIAB biogenic Cc1cccc(-n2c(=O)c3ccccc3n3c(SCc4nc(-c5ccccn5)no4)nnc23)c1C 641975651 JBAAUXRYZXUKAB-UHFFFAOYSA-N 481.541 4.388 0 40 JIAB CCCN(Cc1nc(O)c2sccc2n1)C(=O)c1cccc(-c2cnc3nc(O)n(C)c3c2)c1 1116637842 NOPBNPLOMJLWKG-UHFFFAOYSA-N 474.546 4.104 0 40 JIAB O=C(CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)NCc1ccco1 920063 AVRLWTHPEGLUJT-UHFFFAOYSA-N 451.426 4.283 0 40 JIAB NC(=O)Cn1nc(-c2ccccc2)c2c(-c3ccccc3)n(-c3ccc(Cl)cc3)nc2c1=O 1016717 TWGMQKAIXRTWGC-UHFFFAOYSA-N 455.905 4.055 0 40 JIAB O=S(=O)(NC1CCCCC1)c1cccc2c(S(=O)(=O)NC3CCCCC3)cccc12 1434701 LBRNFLVCBYJZTO-UHFFFAOYSA-N 450.626 4.062 0 40 JIAB Cc1ccc(NC(=O)c2sc3ncn(CC(=O)OCCOc4ccccc4)c(=O)c3c2C)c(C)c1 1784736 KIOQUCJGFCLJPX-UHFFFAOYSA-N 491.569 4.258 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2ccccc2C1=O 1917081 WKKNVMPSDRPUGD-SFHVURJKSA-N 463.317 4.186 0 40 JIAB CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccc(Cl)cc2)CO1 2201863 GTMNRQVYUQDJKF-UHFFFAOYSA-N 498.992 4.129 0 40 JIAB COc1ccccc1CNC(=O)COC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1 2642499 HGLDOCPEKIUTSJ-UHFFFAOYSA-N 453.495 4.016 0 40 JIAB O=C(COc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2=O)N1CCN(c2ccccc2)CC1 2716451 VZZULSAGVVZWBW-UHFFFAOYSA-N 490.003 4.266 0 40 JIAB O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 3351208 LWKMRSNOWSTJTD-UHFFFAOYSA-N 481.574 4.249 0 40 JIAB aggregator Cc1cc2oc(=O)cc(COC(=O)[C@@H]3CS[C@]4(c5ccc(F)cc5)CCC(=O)N34)c2cc1C 3398345 JKZOYMTVAXDFOS-CPJSRVTESA-N 467.518 4.183 0 40 JIAB Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccco3)cc2)CC1 4122835 ZIRIWEQZGMKRKH-OUKQBFOZSA-N 474.586 4.077 0 40 JIAB CCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(CC)ccc2[nH]c1=O 6149803 OLIRSKIBYVEUFQ-UHFFFAOYSA-N 451.592 4.496 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC3(c4ccccc4)CC3)cc2)cc1 8724194 IJRDHUJVGYBXGE-UHFFFAOYSA-N 450.560 4.348 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1Cc2ccccc2S1 9050691 VKHZJEVFJMPKNS-QFIPXVFZSA-N 460.621 4.304 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1c(F)cccc1F 9227509 XSOFCHMSXHPPSB-UHFFFAOYSA-N 474.529 4.154 0 40 JIAB Cc1ccccc1Nc1nnc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)s1 9285788 TXPSAMLTYCNYFS-UHFFFAOYSA-N 459.622 4.360 0 40 JIAB CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C)cc1 9306181 JFGDQFPKLCYOPR-UHFFFAOYSA-N 488.411 4.030 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccccc3OC)scc12 9381392 VCWVLSRQZYGIHI-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB CSc1nc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1 9492120 KYDAXWURGSQJFB-UHFFFAOYSA-N 466.588 4.222 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(Cc4csc(C)n4)o3)[C@@H](c3ccco3)C2)cc1 9498369 NMDZQEAAKWMYGN-LJQANCHMSA-N 495.586 4.497 0 40 JIAB CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 9533201 PVZAYBLNDIBIMB-MHZLTWQESA-N 477.568 4.384 0 40 JIAB C[C@@H](Sc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCC3)C(=O)N[C@H](C)c1ccccc1 9534224 HKORBRVHXFTDSM-NUJGCVRESA-N 483.659 4.484 0 40 JIAB Cc1oc2cc(OCC(=O)NC[C@@H]3CCCO3)ccc2c(=O)c1Oc1ccccc1Br 9547911 YQBGQUGZMZIXFG-INIZCTEOSA-N 488.334 4.330 0 40 JIAB COCCc1ccc(-c2csc(NC(=O)CN(C)S(=O)(=O)c3ccc4ccccc4c3)n2)cc1 9592429 AUZBREDTMZIARZ-UHFFFAOYSA-N 495.626 4.411 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)NCc2c(C)nn(Cc3ccccc3)c2C)cc1 9804187 VHWIYSHSEWSZIX-UHFFFAOYSA-N 460.607 4.154 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1 9858554 MIDGJIITNGXLLL-UHFFFAOYSA-N 493.564 4.243 0 40 JIAB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(N4CCOCC4)cc3)nnc2N2CCCC2)cc1 9869479 BYKNBFVNNVIXBY-HXUWFJFHSA-N 492.649 4.132 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@@H]3C)n2CC(C)C)cc1 9882515 INYRRUIDCXUVPY-QFBILLFUSA-N 459.616 4.106 0 40 JIAB O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(c2nc3ccccc3s2)CC1 9914140 YNAHHCYODDFWAA-QGZVFWFLSA-N 475.661 4.165 0 40 JIAB O=C(Cn1c(NCCO)nc2ccccc21)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 9949704 YGCZTCIGSYYKBX-OAQYLSRUSA-N 463.925 4.065 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300219 XHYSDMIQLQGCQC-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2cccc(Br)c2)S(C)(=O)=O)cc1Cl 10330417 SZKHBGVODUIPHT-UHFFFAOYSA-N 475.792 4.296 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3CCC[C@@H]3Cc3ccccc3)cc2)cc1 12759844 WWEJZQYYJJQLPF-XMMPIXPASA-N 478.614 4.433 0 40 JIAB O=C(CSc1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 12795766 ZMBGOGUHHAOPPI-HUUFRCNWSA-N 485.629 4.081 0 40 JIAB COc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCCCC2)cc1S(=O)(=O)N(C)C 12867666 LCYGPPSQOZYTLQ-UHFFFAOYSA-N 450.988 4.440 0 40 JIAB COc1ccccc1[C@H]1CN2C(=O)CN(CCc3ccccc3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12880455 MQYRUOZOEGQCPD-DJUQAAIZSA-N 479.580 4.451 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1c(-n2c(C)ccc2C)sc(C)c1C 12890929 DCUXXGOGDDTIAK-UHFFFAOYSA-N 461.609 4.284 0 40 JIAB CCc1cccc(CC)c1NC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 13057205 DQFNNVXIEJAIMI-UHFFFAOYSA-N 484.449 4.063 0 40 JIAB O=C(CSc1nnc(NCc2ccco2)s1)Nc1cc(C(F)(F)F)ccc1-n1cncn1 13128434 RPVIHTFWHHVRGT-UHFFFAOYSA-N 481.485 4.074 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)CCC(=O)Nc2nccs2)cc1 13151139 LYUONNWZJWLSRY-QFIPXVFZSA-N 482.606 4.448 0 40 JIAB CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499306 BPUVHDYMFIXGEP-UPVQGACJSA-N 464.614 4.288 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 13500249 WGLRTVQVOMDASK-GMAHTHKFSA-N 482.629 4.047 0 40 JIAB O=C(CN(C(=O)CNC(=O)c1cccs1)c1ccc(Cl)c(C(F)(F)F)c1)NC1CCCC1 13506362 YUTSLYHYTSISPU-UHFFFAOYSA-N 487.931 4.242 0 40 JIAB COc1cccc(-c2c(NC(=O)CN3C[C@@H](C)O[C@H](C)C3)oc3ccc(Cl)cc3c2=O)c1 13624518 UMYPRMSPZZGQPZ-HUUCEWRRSA-N 456.926 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nnc(-c5cccnc5)n4n3)c2)c(C)c1 14058043 NTJZGUFZEMWWPG-UHFFFAOYSA-N 456.531 4.271 0 40 JIAB CC(C)(C)OC(=O)N1CCN(Cn2nc(-c3cccnc3)n(Cc3ccccc3)c2=S)CC1 14238792 USRXNVROZVUXGX-UHFFFAOYSA-N 466.611 4.035 0 40 JIAB COC(=O)C(CCC(=O)C[C@H](Nc1ccc(Br)cc1)c1ccccc1)C(=O)OC 15319512 QBCAXWRKWDGHAH-FQEVSTJZSA-N 462.340 4.304 0 40 JIAB CCCn1c(=O)n(CC(=O)O[C@H](C(=O)Nc2cccc(OC)c2)c2ccccc2)c2ccccc21 15480281 ISQBUZHOUHOBPW-VWLOTQADSA-N 473.529 4.145 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 16699384 GLBJVDZLWFFKBQ-IBGZPJMESA-N 454.470 4.090 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3ccc(F)cc3)c12 16993179 GQBGRPCZWGXCNL-INIZCTEOSA-N 470.551 4.219 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)C(=O)Nc3ccc(C)cc3C)s2)cc1OC 17025777 VUHXNTNQKYYGOU-UHFFFAOYSA-N 453.564 4.050 0 40 JIAB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243444 CGZVODFNACKDPD-HSZRJFAPSA-N 486.507 4.424 0 40 JIAB O=C(Nc1ccccc1)[C@H]1CCCN(C(=O)COc2ccc(Br)cc2Cl)C1 17823500 SQYCZIMAKFQRGY-AWEZNQCLSA-N 451.748 4.359 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)cc2)cc1Cl 20006084 SLOGEXBITSJFRN-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB CSc1cccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)c1 20467796 OGKKWKKTDVDHRY-UHFFFAOYSA-N 470.595 4.332 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 20484353 CGSREOJACNKPFA-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1S[C@@H](C)c1nnc(-c2ccc(OC)cc2)o1 22133903 YFWHOTADARQEOH-HNNXBMFYSA-N 456.572 4.113 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)CCc2ccccc2)cc1C 22247485 ZRJZPUPLBQUZOZ-ATIYNZHBSA-N 494.657 4.421 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 22429566 WNQLHQFINRLBGK-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(F)cc3)cc2)cc1C 22536855 PYABDTSLGZLGFK-GOSISDBHSA-N 456.539 4.500 0 40 JIAB CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)CC)cc3Cl)CC2)cc1 22747090 RJZAABURQFUMSH-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CN(Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCCCC1 23352590 VBVMEZZKYOPUIM-UHFFFAOYSA-N 469.651 4.491 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)N(C)Cc1cccc(OC)c1OC 23785950 SOPDBTUNCNZQAI-UHFFFAOYSA-N 488.540 4.171 0 40 JIAB COc1ccc(CCNc2nnc(SCc3nc4sc(C)c(C)c4c(=O)[nH]3)s2)cc1OC 23968366 NHISRQBXAKEZFQ-UHFFFAOYSA-N 489.648 4.417 0 40 JIAB COc1cccc([C@@H](NC(=O)CCC(=O)c2ccc(Br)cc2)c2nccn2C)c1 24017609 CFGBZOBALBHDCD-OAQYLSRUSA-N 456.340 4.060 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2nn(-c3cccc(C(F)(F)F)c3)cc2OC)N2CCCC2)cc1 24968285 UZWXJLCIJPAESF-OAQYLSRUSA-N 488.510 4.475 0 40 JIAB O=C(COC(=O)Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(-c2ccc(Cl)cc2)o1 25117289 FYAGFUYPDPPUQY-UHFFFAOYSA-N 466.921 4.129 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)[C@@H]3CN(S(=O)(=O)CC)c4ccccc4O3)ccc21 26112924 CDXGMJDPWCCEFK-DEOSSOPVSA-N 463.559 4.370 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)no1 26369013 IQOGYKIVPQORAY-INIZCTEOSA-N 486.619 4.343 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Oc4ccccc4)c3)c(=O)n2[C@H]1c1ccccc1 26770575 FFTCTTYNKIJTFW-QXHVWWCLSA-N 482.561 4.201 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccccc1OCC(=O)Nc1cccc(OC)c1 33370766 LYDXSTKSMFGBMG-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)NCCN2C(=O)S/C(=C/c3ccccc3)C2=O)cc1 33463171 AFSNTMFELYFQQZ-OEAKJJBVSA-N 491.569 4.266 0 40 JIAB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)o1 33742459 PHKJVYWBQDHJDG-XDHOZWIPSA-N 455.492 4.212 0 40 JIAB Cc1cc2nc(COc3cc(Cl)ccc3NC(=O)COc3cccc(C)c3C)cc(=O)n2o1 35378632 SJFGXAVJUSOHPY-UHFFFAOYSA-N 467.909 4.463 0 40 JIAB Cc1cc2c(o1)CC(C)(C)C[C@@H]2NC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1 40142592 PCORKZRFSWTQTQ-QFIPXVFZSA-N 458.624 4.435 0 40 JIAB O=C(Nc1ccc(Br)cn1)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 40149844 NELORRHTIMKWQL-UHFFFAOYSA-N 493.210 4.190 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)nc1O 44803263 SUQMWHVZOUBSGU-OAHLLOKOSA-N 451.552 4.247 0 40 JIAB CCn1nc(-c2ccc(C)c(S(=O)(=O)N3CCCc4ccccc43)c2)c2c(c1=O)CCCC2 46027573 ZUIJHWHCTPPYFQ-UHFFFAOYSA-N 463.603 4.259 0 40 JIAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3cc(C)ccc3C)c2)c2c(c1=O)CCCC2 46027837 WJOQKFQTYKFPCO-UHFFFAOYSA-N 467.591 4.235 0 40 JIAB COc1cccc(Cn2c(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)nc3ccsc3c2=O)c1 57478630 WLPZWXUKSOSGTD-HZPDHXFCSA-N 457.621 4.112 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)cc1Cl 57492581 QCJCDOXITBPIRT-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(F)F)cc2)cc1OC 62595115 WDJVCQDULXWWRY-UHFFFAOYSA-N 478.473 4.358 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3nc(C)c4ccccc4n3)c2)cc1F 62625927 QYOHXGIECYJETJ-UHFFFAOYSA-N 478.549 4.459 0 40 JIAB CC(C)(C)OC(=O)N(CCc1ccc(NC(=O)Cc2csc(N)n2)cc1)C[C@H](O)c1ccccc1 65735055 FVQURKCOFMEJLM-QFIPXVFZSA-N 496.633 4.420 0 40 JIAB in-vitro Cc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 67289201 PUOMBEKUXGMJPM-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 101164497 CZDWTXYBDWXCJN-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCCCNC(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 110215470 YUISBDJEBYQYSE-UHFFFAOYSA-N 459.395 4.422 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccc(OC)c5)c(=O)n42)c2ccccc2CC3)cc1 142838362 WZKYQMAIFBHBOE-CMISJSSVSA-N 480.589 4.336 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 216349193 SJPVSCPERHLKIG-FQEVSTJZSA-N 481.083 4.223 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 222802154 CKGZMYGNJVTUTH-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2C(=O)OC)o1 223080023 AMSVMHJHDDMQKK-YADHBBJMSA-N 451.548 4.137 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1C(C)C 223287305 XTQFNOWDAZCKLJ-INIZCTEOSA-N 483.030 4.432 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1NC(=O)C(C)C 223293493 WRABPDLDUZLOIY-UHFFFAOYSA-N 474.608 4.182 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1C 223480386 YLCWWRHIGZDSTL-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1C 223606005 CZTOITKJDYYKHS-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC[C@@H](C)c2ccccc2)c2cc(C)cc(C)c2)cc1OC 223725364 LCNTWQNKBSQZOF-OAQYLSRUSA-N 496.629 4.436 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223873926 FVUIJJQYCKTTFI-CQSZACIVSA-N 451.350 4.208 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)s2)cc1 224088591 BUMJIRKIEFENCW-HNNXBMFYSA-N 458.609 4.436 0 40 JIAB CCCc1ccc(OCCNC(=O)[C@H](CC)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1 224302676 SYQJUTAOUNVUEO-NRFANRHFSA-N 453.004 4.032 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c2ccccc2O1 225215768 MVVRVXXWIPAXNC-DYESRHJHSA-N 460.596 4.049 0 40 JIAB Cc1nccn1Cc1cccc(C(=O)N2C[C@@H](c3ccc(F)cc3)[C@@]3(CCCCC(=O)N3)C2)c1 257280059 OJGYRAJBDXUBNZ-RPLLCQBOSA-N 460.553 4.048 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)COc3ccc(F)cc3)CC2)C[C@@H]1Cc1ccccc1 257318595 VOPSPHLQCSALGJ-QHCPKHFHSA-N 452.570 4.313 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2cccc(C)c2)cc1 260766913 KGUHPQNESWASCA-XMMPIXPASA-N 454.617 4.243 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 260772859 XCONCUDMWBOSAY-STQMWFEESA-N 475.394 4.043 0 40 JIAB O=C(Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 408567589 GWXWAWKZVKUPFZ-UHFFFAOYSA-N 468.351 4.238 0 40 JIAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1 408580069 PVGVHNFXJKPUKF-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCc4ccccc4C3)c(Cl)c2)cc1 408591035 INKPMNZOGQLDBZ-UHFFFAOYSA-N 470.978 4.413 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(=O)(=O)c2ccccc2)c1 408616759 BSIIWIAQEHTPQJ-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)O)n[nH]2)c1 408633374 MSJJTQQHJBKTOX-SOFYXZRVSA-N 463.899 4.074 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Cl)c1 408635712 HRFJWPRTNLWKHE-UHFFFAOYSA-N 464.893 4.455 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(Cl)cc5)C4)cc3)C(=O)[C@H]2C1 408662881 MWSUGYMDEGFWNZ-AERDPVEMSA-N 480.948 4.224 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408664391 QMAGWIBEKMZOEZ-GETUCHRZSA-N 487.339 4.324 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1c(Cl)cccc1Cl)c1cccc(Cl)c1 409025990 CVBQGKLZPWZXPQ-UHFFFAOYSA-N 481.854 4.462 0 40 JIAB CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 409098428 PWGAFUQZJCRVMV-JDCXBEBJSA-N 480.033 4.065 0 40 JIAB COC(=O)Cn1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)c2ccccc21 409124285 ARPOUWIULKDAOW-JMIUGGIZSA-N 468.918 4.387 0 40 JIAB C[C@@H](C(=O)Oc1cccc2cccnc12)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 409205751 JVPCEAQUCKNQQJ-CXEHDXTNSA-N 474.516 4.421 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1ccc(C(F)(F)F)cc1 409391313 MVYKGGGFPLHKRS-UHFFFAOYSA-N 462.877 4.161 0 40 JIAB COc1cccc(OC)c1-c1cncc(CC2(C(=O)NC3CCN(C)CC3)CCC(OC)CC2)c1 585263098 JXWILOLOSNHYOD-UHFFFAOYSA-N 481.637 4.094 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@@H](C=C(Cl)Cl)C3(C)C)cc2)nc(C)n1 913090 BJZOCAGEIWIPAJ-CRAIPNDOSA-N 469.394 4.424 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2cn(C)nc2C)cc1 922710 NKJDSDHWYGFIPC-MHZLTWQESA-N 499.619 4.005 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 926907 CMVJWQPSJAUHRC-UHFFFAOYSA-N 474.609 4.488 0 40 JIAB COC(=O)c1cc(I)ccc1NC(=O)c1cc(F)c(F)cc1Cl 1076420 AOFVAXRFITWGRZ-UHFFFAOYSA-N 451.594 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Oc2ccc3c(C)c(C)c(=O)oc3c2)cc1 2147763 NKSKOUYCTWJQJW-OAQYLSRUSA-N 457.548 4.017 0 40 JIAB biogenic COc1cc(C(=O)N(Cc2cccnc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC 2328481 JLUBZISMDPOUPS-UHFFFAOYSA-N 473.529 4.100 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccc(F)cc2)c1 3349832 BQVCEZZYMOJCLQ-UHFFFAOYSA-N 491.924 4.353 0 40 JIAB CSc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)CC(C)(C)C)C[C@@H]2C(=O)N3)cc1 4235844 JPMPOAGRTGUQFM-OAQYLSRUSA-N 451.592 4.117 0 40 JIAB biogenic,in-vitro COc1cccc(C(=O)c2cn(CC(=O)Nc3cccc(C)c3C)c3nc(C)ccc3c2=O)c1 8599086 RHZYLIZIVOVMNK-UHFFFAOYSA-N 455.514 4.200 0 40 JIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OCC(=O)N1CCCC1 8721494 QBQWTJTUXVAUKK-AREMUKBSSA-N 457.530 4.468 0 40 JIAB O=C(CSc1nnc(CNc2cccc(C(F)(F)F)c2)n1C1CCCCC1)N1CCNC1=O 8727421 SAHQYQXJHPKEBS-UHFFFAOYSA-N 482.532 4.058 0 40 JIAB CCOC(=O)c1sc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)c1C 8763765 CAWGEMVQUMEVBH-MDZDMXLPSA-N 477.535 4.088 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 8825030 DQLNBVQDBLPJGH-HSZRJFAPSA-N 470.660 4.319 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Cl)C2)cc1 8825624 WVJZZGXKIAZMKM-MRXNPFEDSA-N 499.976 4.141 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1 8832555 FGLUFWZOJSHMHM-UHFFFAOYSA-N 450.764 4.413 0 40 JIAB O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 8880626 SIBYZUIZFNGXKC-UHFFFAOYSA-N 490.610 4.128 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)ccc1Cl 8901881 UHJHLBPCZDCPME-UHFFFAOYSA-N 450.973 4.141 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2ccccc2O3)c(C)c1 8961063 CRMRCXLRKKDNJJ-UHFFFAOYSA-N 451.504 4.137 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1cccc(Cl)c1C 9232111 RMFZKVYPKGLYPJ-UHFFFAOYSA-N 459.667 4.092 0 40 JIAB Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(-c2ccc(Cl)cc2)n[nH]1 9331036 YDWOMYBPVMQUSH-UHFFFAOYSA-N 493.902 4.452 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)cc1Cl 9356163 PGQXEBIEGWOIRT-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(F)cc3)C2)c1 9380987 QIXSLISARWDLRC-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB Cc1c(NC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)n(-c2ccccc2)n1C 9434384 WXKWZVUPGYBGCK-UHFFFAOYSA-N 460.456 4.251 0 40 JIAB CCCn1nc(C(=O)OCc2csc(N(C(C)=O)c3ccccc3OC)n2)c2ccccc2c1=O 9452096 COKCDBCWVLTPDY-UHFFFAOYSA-N 492.557 4.313 0 40 JIAB Cc1ccc(CSc2nnc(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)cc3)s2)cc1 9468252 IHSKZJXFXOXEPI-UHFFFAOYSA-N 483.040 4.051 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1 9468628 PLKHTEHHJFEDGG-SFHVURJKSA-N 476.606 4.114 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1)N1CCOCC1 9507616 BQCFZVVZHOKBEL-UHFFFAOYSA-N 486.402 4.357 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 9512128 AVMBLDLOZKYWKS-ZACQAIPSSA-N 475.680 4.397 0 40 JIAB O=C(NCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2noc(-c3ccccc3)c2c1 9576556 RQUVZXJUBLQLFR-UHFFFAOYSA-N 489.959 4.388 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 9582561 MZXSNSIVWMFUPP-HXUWFJFHSA-N 493.567 4.375 0 40 JIAB O=C(COC(=O)c1nc(Cl)ccc1Cl)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9635503 GBBGMEFLEQOLFH-UHFFFAOYSA-N 478.254 4.039 0 40 JIAB O=C(CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1)NCc1ccccc1Cl 9751021 PCAAPYZGFLZQEA-MRXNPFEDSA-N 483.977 4.384 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCCC2 9795447 KXBJKHCZQOYNLU-UHFFFAOYSA-N 479.587 4.297 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)[C@H](C)Cc2cccs2)cc1 9798800 WPDSROAJDHQSNZ-HOYUBGIKSA-N 483.634 4.217 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3ccccc3c2=O)cc1 9857336 GUNXOEOZWPLUNX-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)C1=O 9865194 NRHCJFCIHTVBMG-MHZLTWQESA-N 467.481 4.335 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)CC1 9949668 IWSYXFICWWUWQZ-UHFFFAOYSA-N 475.618 4.173 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CSc2nc3ccccc3s2)CC1 9990615 MVFLRSKCRNLFPL-UHFFFAOYSA-N 454.573 4.281 0 40 JIAB Cc1cc2nc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccccc3)sc2cc1C 10218208 UGPUTNZCQDLVBU-UHFFFAOYSA-N 459.637 4.062 0 40 JIAB O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)Nc1ccc(OC(F)(F)F)cc1 11758537 NRDHZSTZZIFYEE-UHFFFAOYSA-N 478.431 4.038 0 40 JIAB CCc1c(C)sc2nc(SC[C@H](O)COc3ccccc3)n(C[C@H]3CCCO3)c(=O)c12 11772820 KUDRHBCAJHLJML-SJLPKXTDSA-N 460.621 4.040 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cc2c(s1)-c1ccccc1CC2 11919084 OSPBQHGDKMYJPL-MRXNPFEDSA-N 459.571 4.350 0 40 JIAB O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 12464353 NIVGNASHPZRCBC-AWEZNQCLSA-N 482.484 4.459 0 40 JIAB C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(C(=O)Nc3ccccc3)cc2)C1=O 12581554 XSQOEECQUHRLER-HHHXNRCGSA-N 471.513 4.067 0 40 JIAB CN(c1ccc(OCC(=O)N2CC=C(c3ccccc3)CC2)cc1)S(=O)(=O)c1cccs1 12684314 FDMDHLJNEJSIQY-UHFFFAOYSA-N 468.600 4.268 0 40 JIAB C[C@]1(CSc2ccccc2C(=O)Nc2ccc(OCc3ccccc3)cc2)NC(=O)NC1=O 12753704 ZSALBURITUCXFZ-RUZDIDTESA-N 461.543 4.208 0 40 JIAB CCc1nn2c(=O)cc(CSc3nnc(-c4cccnc4)n3[C@H]3CCCC[C@@H]3C)nc2s1 12821924 PIYMPOBUMUKDQM-YOEHRIQHSA-N 467.624 4.410 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N[C@H]3CCCc4ccccc43)n2C[C@H]2CCCO2)cc1 13016384 BXJLHJWNKJISOZ-GGAORHGYSA-N 478.618 4.419 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)Cn2nnc3ccccc32)c1 13029727 IQDHHCGZVZRUMI-NDEPHWFRSA-N 497.599 4.269 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)cc2)cc1 13029959 YVXKEHGRZCHDCG-SFHVURJKSA-N 461.493 4.468 0 40 JIAB COc1ccc(OC)c(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)c1 13120278 IYTCCFCTOCCLEZ-INIZCTEOSA-N 474.966 4.221 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CNC(=O)c2ccc3ccccc3c2)cs1 13127656 JNUXSFKLEPBIRG-UHFFFAOYSA-N 459.527 4.454 0 40 JIAB Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496311 WENJTNWKDSLNOM-XMMPIXPASA-N 485.592 4.382 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3nc(SC)[nH]c(=O)c32)ccc1OCc1ccccc1Cl 13567334 OCQRWZSEJXDFHR-CQSZACIVSA-N 457.939 4.207 0 40 JIAB COc1ccc2c(CCNC(=O)CCNC(=O)C(c3ccccc3)c3ccccc3)c[nH]c2c1 13723273 JREDEQRSSAQSGT-UHFFFAOYSA-N 455.558 4.174 0 40 JIAB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\c3c[nH]c4ccccc34)c2=O)=N1 13893304 LTGYWTDMZBAOSO-VVOOWDFBSA-N 492.000 4.322 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c[nH]c2ccccc12 14201048 LOBQOARKBXQKPQ-UHFFFAOYSA-N 455.580 4.311 0 40 JIAB CCCCc1c(-c2ccccc2)n(-c2ccc(C)c(C)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15081567 NJSDIHSCFKFDJQ-UHFFFAOYSA-N 455.562 4.302 0 40 JIAB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2c(Br)cc(Br)c3cccnc23)cc1 16091818 UMVKOQDUXITKOB-UHFFFAOYSA-N 488.113 4.436 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1 19941561 URCJWBBPRRWQBK-AREMUKBSSA-N 499.663 4.497 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCc3ccccc32)CC1 20018428 JTCCPCZDPBQVBW-OAQYLSRUSA-N 477.026 4.333 0 40 JIAB CNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)ccc1OC 20105832 KXZTTXYUQLZFOU-UHFFFAOYSA-N 480.586 4.384 0 40 JIAB C[C@@H]1[C@@H](NC(=O)C2CCCCC2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]12 20466547 DUNCGGZMBOSOEA-XPLLTLKCSA-N 458.643 4.420 0 40 JIAB biogenic,in-vitro COc1ccc(OC)c(C(=O)OCC(=O)Nc2ccc(Br)cc2Br)c1 21695990 ZTQKZUAMYIVSCJ-UHFFFAOYSA-N 473.117 4.024 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2)cc1 22233863 NFPDAWXCVLQBFL-UHFFFAOYSA-N 464.465 4.088 0 40 JIAB COc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)c1 22274685 SEGBKWMURJNPCI-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(S)nc2c1 23739076 RNGQCMJRHWYUHT-DEOSSOPVSA-N 488.588 4.380 0 40 JIAB O=C(C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1)N(Cc1ccco1)c1ccccc1 24985973 CJWGIIIXJMGHQG-UHFFFAOYSA-N 470.455 4.186 0 40 JIAB O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@@H]1c1ccccc1 25062019 AOKYZDVIOKMLNB-ZBLYBZFDSA-N 485.565 4.096 0 40 JIAB COc1ccc(-c2cc(CN3CCN(S(=O)(=O)c4cccc(Cl)c4Cl)CC3)on2)cc1 25807605 QVGHRUSPPXQQDQ-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(NC(=O)c3ccncc3)cc2Cl)cc1 26884557 CAJNTYIZMRIPOX-UHFFFAOYSA-N 464.330 4.297 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)NCCc4ccc(OC)c(OC)c4)ccc3c2=O)cc1 27102306 CQCNBDPMWAWZFV-UHFFFAOYSA-N 489.524 4.224 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCC(=O)Nc2nc3ccc(Cl)cc3s2)CC1 27913409 YLRNWKGYHFYDEQ-UHFFFAOYSA-N 458.971 4.026 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccccc1Cl 32617756 FIAAERPVOPLDJK-HFOHEEIUSA-N 464.974 4.117 0 40 JIAB CCn1c(=O)n(CCC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 32843927 DFLQJBBUPHQENQ-JOCHJYFZSA-N 453.546 4.190 0 40 JIAB CC1CCN(c2cc3c(cc2F)c(=O)c(-c2nc(-c4ccc5c(c4)OCO5)no2)cn3C)CC1 33256004 MBCJATQQLGSSQR-UHFFFAOYSA-N 462.481 4.360 0 40 JIAB CCN(CC)Cc1nc(N2CCN([C@@H](C(=O)OC)c3ccc(F)cc3)CC2)c2c(C)c(C)sc2n1 35292597 JWAPOOSMCPGTHZ-HSZRJFAPSA-N 499.656 4.325 0 40 JIAB O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCN(CC(=O)N2CCCCC2)CC1 35349088 BLFSPMGHILNKCN-UHFFFAOYSA-N 476.596 4.063 0 40 JIAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)cc1 36772107 GIKHIAFMQFRDFZ-KRWDZBQOSA-N 474.517 4.145 0 40 JIAB CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1 41086137 IEUKCRRKSPPPBR-UHFFFAOYSA-N 452.565 4.353 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 44904463 NRJIQXGXLKEGQX-UHFFFAOYSA-N 492.576 4.140 0 40 JIAB CC(C)c1cccc(NC(=O)Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1 57426539 XXNORVOOIGLRHJ-UHFFFAOYSA-N 451.523 4.174 0 40 JIAB CCCCCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)C1 60276657 GKKUTGCIIMTDTO-SFHVURJKSA-N 450.505 4.440 0 40 JIAB CN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(Br)cc2)=N1 62750975 GFGCQRMDYIBCJA-UHFFFAOYSA-N 467.776 4.468 0 40 JIAB O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 67262580 JPKXDHBGLLOAFY-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB CC(C)Cn1ccc2c(NC(=O)Cn3cc(OCc4ccccc4)c(=O)cc3CO)cccc21 70666457 KBUQNBMPBJLWHA-UHFFFAOYSA-N 459.546 4.169 0 40 JIAB biogenic O=C(Nc1nnc(Cc2cccc(F)c2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1O 78796798 ZHHYCYAFAWWNCH-UHFFFAOYSA-N 490.563 4.088 0 40 JIAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(OC(F)F)cc4)[C@H]3C2=O)cc1 100885150 NIFZWSXERABNCS-VSKRKVRLSA-N 466.440 4.348 0 40 JIAB COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 102025978 UEPDSFGURQKYRC-XEYPJELSSA-N 451.500 4.172 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 141148151 OGIJXQKNMGLWRZ-ZDQFFALBSA-N 490.625 4.320 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1O 215192722 ODWGOJMQTOCQMW-CXUHLZMHSA-N 467.284 4.242 0 40 JIAB COc1ccc(N(CC(=O)NCc2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 222831814 JSYUGPIHXGTYBB-UHFFFAOYSA-N 460.555 4.360 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)cc1 223827391 MEZGHJGWMSXCIY-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 224627477 DPKXJMMGGZNHOF-HSZRJFAPSA-N 452.595 4.278 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@@H]2CCCO2)c1 224834421 WATOWVOXSDIOOV-GLYQVZKVSA-N 464.591 4.256 0 40 JIAB CCC[C@@H](C)NC(=O)c1ccc(OCC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1 224838486 KAEDNWPGJPDNKF-MRXNPFEDSA-N 453.004 4.478 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccc(N2CCCCC2)cc1 224978877 JEKMJTQYNQEOGK-UHFFFAOYSA-N 485.650 4.431 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225179398 PKQYBPXNZQGZOQ-HSZRJFAPSA-N 457.574 4.442 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225521814 WYNVMKWHXNBSSW-LOSJGSFVSA-N 468.586 4.269 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(N3CCCC3)cc2)c1 257233149 GOAJVGSASQLNNV-ZEZDXWPOSA-N 490.648 4.498 0 40 JIAB C[C@]1(NC(=O)CCO)C[C@@H](c2ccc(Cl)cc2)O[C@@H](c2cc(Cl)ccc2OCC(=O)O)C1 257239300 HOSAZUGUEDTPDN-MZKRTTBSSA-N 482.360 4.307 0 40 JIAB CCCCC[C@]1(O)CCN(CC(=O)Nc2ccc3c(c2)nc(C)n3C)C[C@@H]1Oc1ccccc1 257305579 SQPRDMKDPJKIPD-BDYUSTAISA-N 464.610 4.285 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)NC(c2ccccc2)c2ccccc2)CC1 408584618 SBSLMEFOSUVXIP-UHFFFAOYSA-N 478.614 4.310 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1 408657458 UGOCZTWMEHWOSH-GJOWKPHHSA-N 488.971 4.330 0 40 JIAB CCc1ccccc1N(CC(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccc(C)cc1 409118837 UWISLOQGBRGSSG-UHFFFAOYSA-N 465.575 4.350 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3C)C2=O)cc(OC)c1OC 409350680 UIVZREZLEPINDL-YBFXNURJSA-N 456.520 4.004 0 40 JIAB CCn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)NC1CCCCC1 409356462 GSTVSZVSTUFGRB-UHFFFAOYSA-N 470.426 4.076 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)cc1 409380243 AHQNYSPJUIHBSF-UHFFFAOYSA-N 452.532 4.452 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3ccc(C)cc3)CC2)ccc1OCCn1cc(C)cn1 585272783 WWDULEMAVNYQSL-MUUNZHRXSA-N 479.621 4.384 0 40 JIAB COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCN3CCOCC3)cc2)CC1 585272805 OTYSAOSYZBRTBM-UHFFFAOYSA-N 475.029 4.111 0 40 JIAB Cc1nn(C)cc1CN1CCC(N2C(=O)NCCCc3ccccc3[C@H]2c2ccccc2)CC1 2037978373 SKENQFWWNYCQCW-HHHXNRCGSA-N 457.622 4.440 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)cc2c1 923106 PAHBQCZPRYGIIO-UHFFFAOYSA-N 466.534 4.457 0 40 JIAB C[C@@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc(N(C)C)cc5)nnc4c23)C1 929672 TYJURJDBQLGCCD-CYBMUJFWSA-N 452.609 4.261 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)ncn1 945485 FZAZHRIAVSCVRI-UHFFFAOYSA-N 474.951 4.406 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1nnnn1C1CCCCC1)C1CCCCC1)OCCO3 1373798 FYFIOQORTUYZED-UHFFFAOYSA-N 478.597 4.126 0 40 JIAB C[C@@](O)(CS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1 1391960 ZUQQEEWGWCPXTJ-MRXNPFEDSA-N 456.269 4.176 0 40 JIAB CCn1ncc(Br)c1C(=O)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C 2112982 YHGSNPHTRQXBBN-UHFFFAOYSA-N 492.246 4.475 0 40 JIAB CSCC[C@H](NC(=O)CCc1c(C)c2cc3c(C(C)(C)C)coc3cc2oc1=O)C(=O)O 2118350 QEMJANDSPYHJBX-SFHVURJKSA-N 459.564 4.400 0 40 JIAB biogenic CCOC(=O)N1CCN(c2nc(SC(C)C)nc3sc4c(c23)CC(C)(C)OC4)CC1 2409853 FJSIRRYVMXGIRI-UHFFFAOYSA-N 450.630 4.322 0 40 JIAB CC(C)Sc1nc(SCC(=O)NC[C@@H]2CCCO2)c2c3c(sc2n1)COC(C)(C)C3 2433014 YNRNQGMOYZEKNU-ZDUSSCGKSA-N 467.682 4.430 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)cc1OC 2439825 ATPZOTRAMCUCDP-DEOSSOPVSA-N 464.562 4.477 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1 3218305 GRBXMROQYUPWNC-UHFFFAOYSA-N 463.603 4.190 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCOCC3)n2Cc2ccccc2)cc1 3244922 URTZKMPLJYBDFM-UHFFFAOYSA-N 450.608 4.242 0 40 JIAB CCc1cccc2c(C(=O)COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)c[nH]c12 3305659 YHMRNDOIDIYMEL-UHFFFAOYSA-N 451.482 4.469 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)C(C)C)c1 3325841 URRZNTBQHSOPHZ-FQEVSTJZSA-N 497.375 4.255 0 40 JIAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)C1c2ccccc2Oc2ccccc21 3370290 PKFGMWUZIWUFOL-UHFFFAOYSA-N 463.287 4.438 0 40 JIAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)N1CCc2ccccc21 3544815 PVDWIMHRKIKUHG-SFHVURJKSA-N 485.613 4.330 0 40 JIAB O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 3555217 XWZXHANNBYEGAE-UHFFFAOYSA-N 472.950 4.406 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)cc1 3559322 CQGWCQNFDSISQG-UHFFFAOYSA-N 475.592 4.110 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1 6074738 NZBKQWGVJARKOD-JOCHJYFZSA-N 492.580 4.230 0 40 JIAB Cc1nc(-c2ccc(F)cc2)cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NCc2ccccc2)n1 8622954 HSGNNUVRGZPADZ-QTJGBDASSA-N 459.569 4.268 0 40 JIAB biogenic,in-vitro COc1ccc(C(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1OC 8670310 MLJAMCUJDOIUEY-OZXSUGGESA-N 480.605 4.434 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)NCCCc3ccccc3)cs2)cc1 8851448 PBCNKVJRZXEXOS-UHFFFAOYSA-N 455.605 4.174 0 40 JIAB CCOc1cc(C(=O)N2CCN(c3ncccn3)CC2)cc(Br)c1OCCC(C)C 8855615 RHOBDXGIEYMHBS-UHFFFAOYSA-N 477.403 4.025 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9136640 CXTQHKOYGAFGPQ-UHFFFAOYSA-N 495.567 4.233 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9237338 AOMFLSKTNQVNDS-ROUUACIJSA-N 458.385 4.364 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1nc2ccccc2s1 9303127 KGONDRPBXYWTDM-UHFFFAOYSA-N 480.619 4.437 0 40 JIAB CCOc1c(Br)cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)cc1OC 9304733 NAKYDPDSKLJJKC-GOSISDBHSA-N 476.396 4.288 0 40 JIAB O=C(CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)N1CCC[C@@H]2CCCC[C@@H]21 9366108 HOMPDDLQIUMPPV-PXNSSMCTSA-N 477.652 4.276 0 40 JIAB COc1cccc([C@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)c1OC 9382154 YPLAZFXGSBWHHZ-LJQANCHMSA-N 485.587 4.128 0 40 JIAB CC(C)c1ccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(F)cc4)[nH]n3)n2N)cc1 9487597 ZYFFQXMJZQYIPL-UHFFFAOYSA-N 451.531 4.042 0 40 JIAB Cc1ccn2c(NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)c(-c3ccc(F)cc3)nc2c1 9591185 DFGGFULKOMFQLA-UHFFFAOYSA-N 478.549 4.486 0 40 JIAB CCN(CC)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2ccc(C)cc2s1 9604216 DRVOPZAMWRTQKR-UHFFFAOYSA-N 459.637 4.144 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1S(=O)(=O)Nc1ccccc1F 9670147 RZHZCALUYGMARK-UHFFFAOYSA-N 454.932 4.389 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccn1)c1nc2ccccc2s1 9716986 PBLMTGOQGGZPCA-UHFFFAOYSA-N 478.599 4.323 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(OC)c3)C(=O)N2Cc2ccc(F)cc2)cc1 9850060 HFFDIPPZMQWUCF-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9908531 KXAPCXBSMIEJRO-LJQANCHMSA-N 496.614 4.280 0 40 JIAB COc1ccc([C@@H]2N(C(=O)c3ccccc3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 10078525 ACSUJJAUPRJRLZ-XMMPIXPASA-N 450.560 4.239 0 40 JIAB COc1ccc(N(CCCC(=O)N[C@@H](C)CCc2ccccc2)S(C)(=O)=O)cc1Cl 10338142 NNXLTBIAAXXMGV-KRWDZBQOSA-N 453.004 4.032 0 40 JIAB CC(C)C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nc2ccccc2[nH]1 10958552 DEMSHTVOSGIENR-JOCHJYFZSA-N 472.586 4.006 0 40 JIAB Cc1cccn2cc(COc3cccc(C(=O)NCC(=O)Nc4ccccc4Br)c3)nc12 10996338 NCYJWTYNBIODDJ-UHFFFAOYSA-N 493.361 4.353 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1)N(C(=O)CCC(=O)Nc1cc(C)on1)C(C)(C)C 12491596 SOFOWFMVIXSHAP-QHCPKHFHSA-N 486.613 4.384 0 40 JIAB CCCN(Cn1nc(-c2ccc(F)cc2)n(-c2ccc(F)cc2)c1=S)[C@H]1CCS(=O)(=O)C1 12515343 WLKANROEBXHVRW-FQEVSTJZSA-N 478.590 4.205 0 40 JIAB CCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)CC(=O)Nc1cc(Cl)ccc1Cl 12527241 DPOFSKRHGCGFTD-UHFFFAOYSA-N 479.408 4.119 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCCc1nc2ccccc2[nH]1 12628758 SMQLPMZBPXZGHU-OAQYLSRUSA-N 452.624 4.071 0 40 JIAB NC(=O)[C@@H]1CC(C(=O)Nc2ncc(Cc3cc(Cl)cc(Cl)c3)s2)=NN1c1ccccc1 12810188 GFAMWLCJNXYEIQ-SFHVURJKSA-N 474.373 4.099 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21 13023418 HYEZZXJMIOXUCS-HHHXNRCGSA-N 498.631 4.252 0 40 JIAB Cc1ccc(CN(C)C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 13128839 CKTZACOOMBCUNW-JOCHJYFZSA-N 478.618 4.080 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1 13506154 OSKCVIGKXAOQEP-VWLOTQADSA-N 491.613 4.320 0 40 JIAB CC(C)(C)NC(=O)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccc(Br)o1 13512091 NOOLHAVHVORQEV-JLHYYAGUSA-N 470.161 4.490 0 40 JIAB O=C(CN1CCCC1)Nc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1 13564968 BLUPFBGLHFSWJY-UHFFFAOYSA-N 450.539 4.186 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)NCc4ccccc4)cc32)cc1 13566129 DRVJQQRIYVTRHE-UHFFFAOYSA-N 457.530 4.068 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)N[C@@H](CC(C)C)C(=O)N1CCCC1)CC2 13627126 YTVLZJXWAAZICA-OZXSUGGESA-N 479.621 4.398 0 40 JIAB biogenic COCCCN(Cc1sc2ccccc2c1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O 14241635 LBKWIZKVKCHGOM-UHFFFAOYSA-N 485.009 4.078 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)cc1 14269214 LZBNKPYSFWIREM-UHFFFAOYSA-N 466.592 4.467 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(=O)N1CCOCC1 14389793 DEBHMAOOZCMJED-UHFFFAOYSA-N 450.516 4.177 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 14933470 FOWOIYBJNUOQTQ-UHFFFAOYSA-N 455.543 4.169 0 40 JIAB C[C@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 15320429 QRTCHJIMWRYDOL-JDVQPHTBSA-N 489.934 4.019 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccn2)c2cccc(Cl)c2Cl)cc1 16309680 MUMFNGWKYZGJFI-UHFFFAOYSA-N 464.374 4.209 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1OCC 17319876 ARESVQULRSSSFI-UHFFFAOYSA-N 476.576 4.086 0 40 JIAB CCOC(=O)c1sc(NC(=O)Cc2cc(OCC)c(OCC)cc2Br)nc1C 17365189 CSHFPRPAFNBCPP-UHFFFAOYSA-N 471.373 4.369 0 40 JIAB COc1c(Cl)cc(C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1Cl 18125613 VSZWBJXBRGHFHZ-UHFFFAOYSA-N 490.309 4.417 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CCCCC3)cc21 19123634 LWOMAUDUGBFCHN-ROUUACIJSA-N 455.599 4.043 0 40 JIAB COc1ccc(-c2nnc(CSc3nnc(-c4ccc(NC(C)=O)cc4)o3)o2)cc1OC 19929234 LDSNBTDLJGGUAD-UHFFFAOYSA-N 453.480 4.055 0 40 JIAB COc1cc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)c(OC)cc1Cl 20008222 XDUFKOGXRULJMF-HXUWFJFHSA-N 492.956 4.025 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1 20017002 IMPORULKWGVMOW-AWEZNQCLSA-N 474.476 4.201 0 40 JIAB COc1ccc(S(=O)(=O)c2cnc3cc4c(cc3c2N2CCC[C@@H](C)C2)OCCO4)cc1 20381788 YVFYHQIMMJKEKC-MRXNPFEDSA-N 454.548 4.084 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 21094036 YQHRBKKWNJBYLC-ZDUSSCGKSA-N 484.858 4.292 0 40 JIAB COc1ccc(CNC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)cc1OC 22505075 MHQUGDKZILDULG-UHFFFAOYSA-N 481.574 4.167 0 40 JIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OC)cc1 22529325 JAHRHGCBUOUNEG-UHFFFAOYSA-N 450.402 4.426 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2C)cc1C 22537286 QVPZBFNXDYOEKJ-NRFANRHFSA-N 458.624 4.351 0 40 JIAB CCOC(=O)c1ccc(N(Cc2ccncc2)C(=S)NC(=O)c2ccc(OCC)cc2)cc1 22572498 WUROUHQHORGTSY-UHFFFAOYSA-N 463.559 4.379 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)cc1 23968372 WGJJDSDHCDTPSY-SANMLTNESA-N 470.573 4.025 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2csc(-c3ccco3)n2)c1 24454543 CCBYWRXGJIHTOK-UHFFFAOYSA-N 453.545 4.409 0 40 JIAB COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OCC(N)=O 25321077 KGHSOGRZXFGOOT-UHFFFAOYSA-N 463.515 4.097 0 40 JIAB COc1cc(C(=O)NCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OCc1ccccc1 25862269 XFEXIJUHNPNJQF-UHFFFAOYSA-N 489.616 4.225 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)N3CCc4sccc4[C@@H]3c3ccccc3)ccc21 25899324 QETREUAICWYMAH-QHCPKHFHSA-N 452.601 4.248 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1 32127041 MZPVUYSKQYOHRN-UHFFFAOYSA-N 453.520 4.455 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1cccc(I)c1 32127213 TVRLTWGOPWTRJS-UHFFFAOYSA-N 475.315 4.327 0 40 JIAB COc1ccc(CN(C)C(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1F 32719744 VODLOVILKWYZFE-GXDHUFHOSA-N 480.561 4.258 0 40 JIAB C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)S(=O)(=O)c1ccc(Cl)cc1C(F)(F)F 32760491 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Cc1ccc(N2C(=O)[C@@H]3N=NN(Cc4nc(-c5cccc(C(F)(F)F)c5)no4)[C@H]3C2=O)cc1Cl 101261181 GRMWWGJHEYYPEX-IAGOWNOFSA-N 490.829 4.211 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4C)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102766831 FJIVOAWQTRMBDA-OTNCWRBYSA-N 474.513 4.072 0 40 JIAB C[C@@H]1[C@@H](NC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)CCC[C@H]1C 103302198 RONZWOOUYHPYMP-UWVAXJGDSA-N 453.674 4.068 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4c(C)cccc4C)cc3)C2)cc1 141101491 OEMPXFSLJRMIFD-HSZRJFAPSA-N 485.584 4.299 0 40 JIAB CC[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(OC)cc2)C1)c1ccc2c(c1)CCCC2 223079628 JXIWAYLFDWDKGG-RDGATRHJSA-N 470.635 4.242 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 223186237 QUODVAQKPAKZMR-DNVCBOLYSA-N 453.004 4.333 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SC(C)C)s1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 223704021 RZIHSYWBODXWAX-AWEZNQCLSA-N 463.050 4.184 0 40 JIAB COCc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 224199699 ZIMDONFRKJGEDW-UHFFFAOYSA-N 471.406 4.320 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2Cl)cc1C(=O)N1CCC(C)CC1 224325036 WZCINFPYSWWUHR-UHFFFAOYSA-N 483.055 4.291 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)NCCOCc1ccccc1 224563591 GZOLCTSKXHDIMG-UHFFFAOYSA-N 464.587 4.319 0 40 JIAB COc1ccc(C(=O)Nc2cccc(SC)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224771071 LVLPJTBDAVKVGC-UHFFFAOYSA-N 456.589 4.490 0 40 JIAB CCc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1 224847137 ZAFWBICXSDWJGV-UHFFFAOYSA-N 471.667 4.098 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1C 225317773 HWEUUXRGROXYRV-JWQCQUIFSA-N 493.633 4.290 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1)S(C)(=O)=O 225546703 IIWRHVGCBLPBAC-YRNVUSSQSA-N 490.069 4.052 0 40 JIAB CCSc1nnc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)s1 225557795 HOJRXTOLAKVKDV-UHFFFAOYSA-N 454.986 4.357 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1)c1ccc(OC)c(C)c1 225707677 ZPCNDYLCNPBUFR-QFIPXVFZSA-N 479.042 4.466 0 40 JIAB CCOc1ccc2nc(O)c(CN(C[C@H]3CCCO3)[C@H](CC)c3nnnn3Cc3ccco3)cc2c1 253500473 PZIWFWKKHQCSNG-ZJSXRUAMSA-N 492.580 4.099 0 40 JIAB Cc1cc(Nc2cc(CC3CCN(C(=O)[C@@H](c4ccccc4F)N(C)C)CC3)nc(C3CC3)n2)[nH]n1 257250050 JKUMCKONGVZWCX-RUZDIDTESA-N 491.615 4.352 0 40 JIAB CC(C)C[C@]1(O)CCN(C(=O)COc2cccc3c2OC(C)(C)C3)C[C@@H]1Oc1ccc(F)cc1 257250124 JLDDIUZDRSOXRD-WNCULLNHSA-N 471.569 4.375 0 40 JIAB Cc1c(C(=O)N2CCC[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)sc2ncnc(O)c12 257256348 KLBDRUBTYPUEKZ-OAHLLOKOSA-N 452.511 4.443 0 40 JIAB Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCCN2C(=O)c2cccc(-c3cncnc3)n2)n1 257272427 NCJHLCRDBVXKAT-JOCHJYFZSA-N 455.497 4.084 0 40 JIAB Cc1cc(Nc2cc([C@H]3CCCN3C(=O)[C@H]3CCCCN3C(=O)OC(C)(C)C)nc(C)n2)[nH]n1 257289766 QACCZMMGMRTLQX-RTBURBONSA-N 469.590 4.013 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc(F)c(Cl)c1 408530261 JTMHERHHPKPILM-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1I 408548444 RTMNNNSBYBYOOL-UHFFFAOYSA-N 482.137 4.172 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)CC2=O)cc1Cl 408644960 UBCUMAFNUOKTRF-HBGVWJBISA-N 478.932 4.063 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(OC(=O)c2cccs2)cc1 408660181 WKNIZDPPMYCECI-INIZCTEOSA-N 483.929 4.400 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 408694245 HDQIEHVHSSMEEK-UHFFFAOYSA-N 493.629 4.152 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 408749195 FJXQOCOIOJUBDH-HCIHMXRSSA-N 491.594 4.347 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408776001 MCIWDUHJYRFBSH-UQQMVDRBSA-N 476.982 4.453 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(CSc3ccccc3)cc2)S(C)(=O)=O)cc1OC 408924656 LCLUPGKCUBCYAQ-UHFFFAOYSA-N 486.615 4.401 0 40 JIAB COC(=O)c1c(NC(=O)CN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)sc2c1CCCC2 409123077 DOOFTTVEAYQTCN-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)ccc1OC(C)=O 409167668 JGJOCULVGQBNBQ-UDWIEESQSA-N 468.531 4.302 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 409377941 KTQZXFDTGRWTDC-QHCPKHFHSA-N 479.558 4.481 0 40 JIAB CCCCc1ccc2[nH]cc(CCN/C(C)=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2c1 575443923 XQSLWHJYQMXCKJ-ULJHMMPZSA-N 474.561 4.208 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cccc(C(F)(F)F)c3)CCO2)C1=O 643557686 ZDPRNQUZGXLDOR-RUZDIDTESA-N 490.522 4.180 0 40 JIAB O=C(OCc1ccccc1)N(CCF)c1cn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O 1592610 NMDJIKDRBARJGF-UHFFFAOYSA-N 487.531 4.219 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 2287893 YCHGXOIMSDKPIQ-UHFFFAOYSA-N 456.951 4.187 0 40 JIAB COc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(F)cc3)c3nc4ccccc4nc32)c(OC)c1 3290118 APMBUARKQMAXHS-UHFFFAOYSA-N 478.505 4.145 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c(O)c1C 8845665 QLXWLYOBRNPVNZ-HNNXBMFYSA-N 468.579 4.072 0 40 JIAB COc1ccc(C(=O)N2CCc3sccc3[C@H]2c2cccs2)cc1S(=O)(=O)N1CCCC1 8879538 OHGPXDFNAAOXLT-QFIPXVFZSA-N 488.656 4.391 0 40 JIAB CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 9033562 ANTSSEGIZVIIFB-NZUBLEMLSA-N 492.682 4.005 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=S)NC(=O)c1ccc(F)cc1Cl 9402986 FAPQIZXOFKPTDW-UHFFFAOYSA-N 481.977 4.240 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1ccccc1Br 9413491 XORUBWSJCULGPS-SANMLTNESA-N 450.745 4.303 0 40 JIAB O=C(OCC(=O)N1CCC(C(=O)Nc2ccccc2)CC1)c1c2c(nc3ccccc13)CCCC2 9652003 RWCWZYWAAJGKRW-UHFFFAOYSA-N 471.557 4.148 0 40 JIAB O=C(Cc1csc(NC(=O)c2ccc3c(c2)OCO3)n1)Nc1ccc(OC(F)(F)F)cc1 9659292 LCAVLBBKLSCRSE-UHFFFAOYSA-N 465.409 4.204 0 40 JIAB Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1S(=O)(=O)N1CCCCCC1 9666142 SXOCPINYXMVARD-QHCPKHFHSA-N 489.613 4.092 0 40 JIAB COc1ccccc1NC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 9669922 QHSZHTLBKKQZGW-HNNXBMFYSA-N 475.592 4.130 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)c2cc1C(C)C 9670341 CBOJSYNBXOYVSD-OQRWROFFSA-N 482.577 4.405 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2ccccc2C)cc1 9973845 JWLDHQCZJQNBMV-PKTZIBPZSA-N 475.497 4.086 0 40 JIAB Cc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21 10156778 LLLJYDSNPBFABG-UHFFFAOYSA-N 454.313 4.406 0 40 JIAB COc1ccc(C(=O)CN2C(=O)N(c3cccc(C)c3C)S(=O)(=O)c3ccccc32)cc1 10272376 MBMWMKYLFUHINU-UHFFFAOYSA-N 450.516 4.330 0 40 JIAB CCCCN1C(=O)[C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(C(=O)OC)=C1C 12419968 FCRNOMAEDDZJNS-GOSISDBHSA-N 467.271 4.114 0 40 JIAB O=C(NCC(=O)N(c1ccc2c(c1)CCC2)[C@H](C(=O)NCc1ccco1)c1ccccc1)c1ccco1 12486919 DEQSDCWZJUFAMQ-MHZLTWQESA-N 497.551 4.182 0 40 JIAB CN(C)c1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12536695 VCPJHKJJBDQMPA-UHFFFAOYSA-N 488.617 4.057 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N[C@H](C)c1ccc(-n2ccnc2)cc1 12550599 NNFNJXHQDYITON-CQSZACIVSA-N 450.358 4.073 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1 12560580 CQPPYCINDDNHCG-UHFFFAOYSA-N 468.531 4.300 0 40 JIAB COc1cc(NC(=O)[C@H](C)Sc2nnc([C@H](C)N(C)C)n2-c2ccc(F)cc2)cc(OC)c1 12593271 JPGDACDWKIEADA-GJZGRUSLSA-N 473.574 4.166 0 40 JIAB C[C@H](Sc1nnc(N2CCOCC2)n1-c1cccc(F)c1)C(=O)c1ccc(Br)cc1 12640971 ATCAWBFYQVHFSZ-AWEZNQCLSA-N 491.386 4.369 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2cccs2)cc1 12716667 NAQAHXYIRXYWFH-HSZRJFAPSA-N 461.591 4.490 0 40 JIAB CC(C)N1CCC(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)CC1 12776075 BRZLQOAUGQVTPO-UHFFFAOYSA-N 470.422 4.397 0 40 JIAB O=C(CSc1ncnc2sc(-c3ccccc3)cc12)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1 12778135 GPZPZAAAUNADMX-QGZVFWFLSA-N 499.639 4.259 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)Cc1cccc(C(F)(F)F)c1 12787642 XSWVMTHJSPTCKF-UHFFFAOYSA-N 454.514 4.258 0 40 JIAB COc1ccc2cc(CN(C)C(=O)C3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ccc2c1 12862984 JSUFHSDUKYVKSH-UHFFFAOYSA-N 488.556 4.186 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C[C@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13031806 GCOPEPXRJJXDGI-YKSBVNFPSA-N 498.027 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1 13062808 BFAUITIFIDLQCK-UHFFFAOYSA-N 471.529 4.036 0 40 JIAB COc1cc2c(cc1OC)CN(Cn1nc3n(CCC(C)C)c(=O)c4ccccc4n3c1=S)CC2 13071221 NGUTZXMCEQBJLM-UHFFFAOYSA-N 493.633 4.259 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)c2ccccc2)c1 13134151 CVJURHXJSPDAHM-IFMALSPDSA-N 465.575 4.010 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc2ncccc2c1)N1CCN(c2ccccc2F)CC1 13503409 RRTIVIHDYOSMOX-XMMPIXPASA-N 459.573 4.417 0 40 JIAB CCC(=O)Nc1cccc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccc(CC)cc4)C3)s2)c1 13944620 REVDZJJVCXHMCC-KRWDZBQOSA-N 463.563 4.222 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C(=O)N3CCCCC3)c3ccccc3)CC2)cc1C 14239611 UVDJWLBEJMGCGY-RUZDIDTESA-N 498.645 4.001 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(N)s2)[C@@H]1c1ccc(F)cc1 14608081 NNOUZWXDCOEZOD-GOSISDBHSA-N 454.556 4.478 0 40 JIAB Cc1cc(NC(=O)[C@H](C)SCC(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)no1 14910841 SOPPGYHKPZDVDQ-NSHDSACASA-N 452.508 4.392 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cccc3C)C2=O)c(Br)cc1O 15008721 IHFMLNCRBRQHJZ-CAOOACKPSA-N 491.363 4.455 0 40 JIAB CN(Cc1nc2ccccc2s1)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 15517360 VXQAIOCMUMJLHT-SANMLTNESA-N 456.571 4.376 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 15865236 HAYDRZVBVHDHAG-UHFFFAOYSA-N 485.924 4.077 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 16038176 KHONFLZAOMSTQJ-AFXVXQJMSA-N 489.453 4.467 0 40 JIAB CCOc1cc2c(cc1NC(=O)CCn1cnc3sc4c(c3c1=O)CCCC4)O[C@H](C)C2 16303279 BYOSSLZYUJUAKO-CQSZACIVSA-N 453.564 4.088 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)NCC(F)(F)F)S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 16695358 OCSXNOXIDDDVBD-NSHDSACASA-N 485.311 4.264 0 40 JIAB COc1ccc(Nc2cc(C)nc(N3CCN(C(=O)c4cccc(Br)c4)CC3)n2)cc1 17012439 DLDPECOLKRJVNS-UHFFFAOYSA-N 482.382 4.262 0 40 JIAB Cc1ccc(-n2ncc3c(-n4nc(C)cc4NC(=O)COc4ccccc4F)ncnc32)c(C)c1 17026089 SQLNZZMCDWCNBD-UHFFFAOYSA-N 471.496 4.083 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19820374 MZLQBKOHGLNCAJ-JWQCQUIFSA-N 485.540 4.369 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)cc1 19820644 NNLGQLDBMLPYNK-RPWUZVMVSA-N 455.514 4.100 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccccc2SC)S(=O)(=O)c2ccccc2)cc1OC 19856687 JEOZQNVFESBRHP-UHFFFAOYSA-N 472.588 4.260 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3cccc(Br)c3)CC2)cc1C 20018176 LYJZMDDBXYAGPW-INIZCTEOSA-N 495.439 4.044 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1)c1ccccc1 20019234 GTYJXEQIOQQPAQ-CQSZACIVSA-N 464.465 4.161 0 40 JIAB CN(C)S(=O)(=O)N(C)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 20245874 WGWZBQGPSUWNHA-UHFFFAOYSA-N 471.966 4.066 0 40 JIAB CN(Cc1ccc(Cl)cc1)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 20490316 HDLOKLABPXVJJN-UHFFFAOYSA-N 499.858 4.303 0 40 JIAB CCc1ccc(C(=O)N2CCN(c3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)CC2)cc1 21124492 AXNJCCPDOYUANH-UHFFFAOYSA-N 473.573 4.481 0 40 JIAB Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3cccc(Cl)c3)cc(=O)n12 21633173 UVRAWHMRRQYKML-UHFFFAOYSA-N 453.907 4.327 0 40 JIAB Cc1cccn2c(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)c(-c3ccccc3)nc12 21832230 CDLSFLVSNLDAQD-UHFFFAOYSA-N 468.966 4.466 0 40 JIAB CC(C)C[C@@H]1N=C2c3ccccc3N=C(S[C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)N2C1=O 21936911 SDUMOKWRYMSEDM-KXBFYZLASA-N 478.574 4.223 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 22276679 JRFOXLQAKFMKJG-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CCOC(=O)C1=C(C)N[C@@H]2S/C(=C\c3cccnc3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22755158 JWLAVIQTIYOJMB-HELSUMOASA-N 495.601 4.259 0 40 JIAB O=C(CCc1nc(-c2ccncc2)no1)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1 23150379 YKZSQZXFOHTZKG-UHFFFAOYSA-N 483.937 4.157 0 40 JIAB Cc1cccc(OCc2nnc(SCCS(=O)(=O)c3ccc(Br)cc3)o2)c1 29843717 DSLDAZSZTZDXNH-UHFFFAOYSA-N 469.382 4.286 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(OC)cc2)c1 30867200 AAXSDIDHKNDQID-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB NC(=O)N[C@H](CC(=O)NCCCCOc1ccc(Cl)cc1)c1ccc(Br)cc1 32462368 MDEWXBBLOHEHCO-GOSISDBHSA-N 468.779 4.177 0 40 JIAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 32480031 JVLSEAGDQBANEZ-UHFFFAOYSA-N 486.615 4.395 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(Br)cc3)N(Cc3ccc(Cl)cc3)[C@H]2C1 32508716 IRRVRGIHKKMYPJ-MSOLQXFVSA-N 485.856 4.373 0 40 JIAB CCc1cccc(C)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 32814860 AVXZZGVNNOOZIL-UHFFFAOYSA-N 466.559 4.462 0 40 JIAB O=C(/C=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1Cc1cccc(F)c1)c1ccccc1Cl 33479942 URQAAASGIOMDCQ-IKNRUWCWSA-N 467.924 4.382 0 40 JIAB O=C(NCCN1C(=O)S/C(=C/c2cccnc2)C1=O)c1cn(-c2ccccc2)nc1-c1ccccc1 33706104 MFAMQJMBIODWTI-XQNSMLJCSA-N 495.564 4.401 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1ccc(OC)c(OC)c1)C(c1ccccc1)=N2 35372906 MQCYHOPFVBVBGY-UHFFFAOYSA-N 466.607 4.089 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 38510824 NPMSYYUNTLTXIV-UHFFFAOYSA-N 485.009 4.054 0 40 JIAB O=C(C[C@@H]1SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1 39793270 SSVKKXNQRWNBNN-HNNXBMFYSA-N 452.319 4.025 0 40 JIAB Nn1c(SCCC(=O)Nc2ccccc2C(=O)c2ccccc2)nnc1-c1ccc(F)cc1 40025050 RMTUEBSQBLHUKA-UHFFFAOYSA-N 461.522 4.150 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cccs4)c(=O)n31)c1ccccc1CC2 40033066 FSLDPGBNORLTBR-DLBLZJNESA-N 456.592 4.389 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971341 HXUWSRXMGNKCNN-UHFFFAOYSA-N 471.546 4.042 0 40 JIAB CC(C)COc1ccc(C(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 57350816 VPLXRMITNIJEPE-UHFFFAOYSA-N 454.958 4.383 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(Nc3ccc(F)c(C)c3)nc(C)cc2=O)cc1Cl 57507748 POSSLCKRGAYXQS-UHFFFAOYSA-N 460.893 4.052 0 40 JIAB CC[C@@H](c1ccc(F)cc1)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)Cc1cccc(F)c1 57984619 OAMCEVNHSPTLLQ-QHCPKHFHSA-N 473.545 4.204 0 40 JIAB Cc1cc(SCC(=O)Nc2ccccc2N2CCC(C(N)=O)CC2)c(C)cc1Br 62587432 DVXIQMJIXSPPQT-UHFFFAOYSA-N 476.440 4.498 0 40 JIAB O=C(NCc1cccnc1)C1CCN(c2ncccc2-c2nc(-c3cccc(Cl)c3)no2)CC1 65130929 RDIXTQIMSOEOQH-UHFFFAOYSA-N 474.952 4.380 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(Cl)cc1Cl 222821614 BNSPYNJZMYNAJU-AWEZNQCLSA-N 455.407 4.399 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@@H](C(=O)NCc2ccccc2)Oc2ccccc21 223013089 SGZLYURBTJGZHF-DEOSSOPVSA-N 480.586 4.091 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223040267 NPLDJEJIGUPWKY-NRFANRHFSA-N 465.015 4.261 0 40 JIAB CC(C)CSc1nnc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)s1 223339376 PDMVZEMBGVWRGX-UHFFFAOYSA-N 480.612 4.259 0 40 JIAB Cc1ccccc1OCCNC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224206867 YCICWZGSNHKPPC-SFHVURJKSA-N 485.433 4.039 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CCCN(c3cccc(Cl)c3C)S(C)(=O)=O)s2)cc1 224322065 BEHJYCBXRMJDPJ-UHFFFAOYSA-N 495.026 4.360 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)c(C)c1 224382341 PLKXSEWNLCANNN-HXUWFJFHSA-N 465.363 4.219 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224610297 ZTQRZJLZKLFNNZ-INIZCTEOSA-N 484.449 4.060 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1cccc(CN2CCCC2)c1)S(C)(=O)=O 224611444 IZHQHEUSLXHGQD-UHFFFAOYSA-N 478.058 4.107 0 40 JIAB CC[C@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224631813 UYNXKLQXWMOJIC-JOCHJYFZSA-N 498.476 4.450 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1cccc(C(F)(F)F)c1 224714186 LXOQMLTZNDLPJT-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COCc1ccccc1 224751699 JKYXMHLHVGYSSO-UHFFFAOYSA-N 488.584 4.489 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC)c(Br)c1 225401237 ORACXAGOEFHJHL-CQSZACIVSA-N 467.791 4.207 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSCc1cc(C)cc(C)c1 225471340 WNJWIICDBJDGIW-KRWDZBQOSA-N 463.441 4.462 0 40 JIAB O=C(CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(C(=O)O)cc1)Nc1ccccc1 225512471 ANTXQVWLYXRGSS-JWQCQUIFSA-N 497.580 4.182 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C[C@@H]1CCCO1)Nc1ccccc1F 225609420 NERJXZCJRNRPNH-WDNCENIBSA-N 493.608 4.203 0 40 JIAB CSc1nnc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccc(C)cc2)s1 225735403 KURJTIPJNOWQLO-UHFFFAOYSA-N 483.040 4.364 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1)c1ccsc1 245224987 JUYLTHWTUZNFHE-GCJKJVERSA-N 463.669 4.124 0 40 JIAB c1ccc(CN2CCN(Cc3cccc(OC[C@@H]4CCCO4)c3)C[C@H](Cc3cnccn3)C2)cc1 257199611 AACKYYNJYZANMO-UHSQPCAPSA-N 472.633 4.211 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@@H]3CCN(C(=O)[C@@H](N)Cc4ccc(O)cc4)C[C@@H]3C[C@H]21 257212788 CEYLDXHIPFJKSK-SXMYYFSHSA-N 470.997 4.081 0 40 JIAB COc1ccc(CN2C(=O)CCCC[C@H]3[C@H]2CCN3C(=O)c2ccccc2Cn2cccn2)cc1 257245229 IOPCCWFTWIOACP-IZZNHLLZSA-N 472.589 4.126 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@H](Cc3ccc4ncccc4c3)C2)c1 257283894 PAJHAAJYXMNGBH-JOCHJYFZSA-N 457.574 4.331 0 40 JIAB OCCCN(Cc1ccc(OCCn2cccn2)cc1)C[C@H](O)Cn1c2ccccc2c2ccccc21 257331854 XUNXSXSHFSAIIB-VWLOTQADSA-N 498.627 4.316 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2 260941194 RMIGZVYIGFWNOU-RPWUZVMVSA-N 458.624 4.386 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OC)c2)C1=O 408549249 RJQVRYJIGXEVIA-RGVLZGJSSA-N 480.904 4.147 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1cccc(F)c1 408595856 VLCDJZUFASDJNC-UHFFFAOYSA-N 452.866 4.437 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3OCC)CC2)cc1Cl 408597813 YLRRHPFSXWEPHY-UHFFFAOYSA-N 466.987 4.177 0 40 JIAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Cl)C1 408614988 KNHQESFEWUFQAG-IBGZPJMESA-N 461.949 4.304 0 40 JIAB CC1CCC(NC(=O)CN2C(=O)[C@@H]3[C@H](C2=O)C2(Cl)c4ccccc4C3(Cl)c3ccccc32)CC1 408659187 OVJIFTFHLQVTJB-DNHXYRCZSA-N 497.422 4.275 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)cc1 408677225 BLUVMZQDLMYFMH-UHFFFAOYSA-N 469.426 4.210 0 40 JIAB COc1ccc([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccccc2Cl)cc1 409054843 OCMBGFCHKXTLLH-GWLUTCJNSA-O 469.348 4.018 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1 409123974 INXAEGUCXQVSFN-LJQANCHMSA-N 495.601 4.058 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409138420 BLVWNQQTQYMIBF-GOSISDBHSA-N 451.596 4.445 0 40 JIAB COc1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2cc(C)ccc2OC)c1 409393867 YUDPTYDWDKJVNP-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)Nc4ccc5nc6n(c(=O)c5c4)CCC6)cc3C2=O)c1 514810878 DSXUQQDICRILNC-UHFFFAOYSA-N 478.508 4.012 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(c3n[nH]c(-c4ccccc4)n3)CC2)c1)[C@H]1Cc2ccccc2O1 588929421 PTIXCUKIVVGCIW-RUZDIDTESA-N 493.567 4.434 0 40 JIAB O=C(c1cccc(CN2C(=O)c3ccccc3C2=O)c1)N1CCC(c2n[nH]c(-c3ccccc3)n2)CC1 624575809 SXZDUXWSAIOIPA-UHFFFAOYSA-N 491.551 4.288 0 40 JIAB O=C(Nc1nnc(SCc2cccs2)s1)[C@@H]1CC(=O)N(c2ccc(F)c(F)c2)C1 1558917892 TYHXJICFICDLMF-SNVBAGLBSA-N 452.533 4.162 0 40 JIAB C[C@H](CNC(=O)N1CCC([C@H](O)c2cc(F)ccc2F)CC1)c1nc(-c2ccccc2)no1 1564473885 AIDKQYUIWZQTBQ-VFNWGFHPSA-N 456.493 4.274 0 40 JIAB COc1ccc(OC)c(-c2csc(N(C[C@@H]3CCCO3)C(=O)COc3ccccc3)n2)c1 881086 ZUGINXURLNCGKN-IBGZPJMESA-N 454.548 4.418 0 40 JIAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@H]2CC[C@@H]1C2 1093343 QYJOFYKDDSIYAB-QMTMVMCOSA-N 453.391 4.494 0 40 JIAB CCCC12CN(C(=O)c3ccc(OC)cc3)CC(CCC)(CN(C(=O)c3ccc(OC)cc3)C1)C2=O 1302081 ZXIDISVUFLSTQL-UHFFFAOYSA-N 492.616 4.458 0 40 JIAB COc1cc(C(=O)N2CCC[C@@H](c3nc(-c4ccc(Cl)cc4)no3)C2)cc(OC)c1OC 1363851 DOGUHCMJQJEVLL-OAHLLOKOSA-N 457.914 4.436 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 2083167 MLMRIVGRFBQQTI-UHFFFAOYSA-N 451.595 4.042 0 40 JIAB COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCc4ccccc4)CC(=O)N32)cc1 2112091 FOSBKXCTEXKVKY-LITSAYRRSA-N 479.580 4.494 0 40 JIAB biogenic CC[C@@H](C(=O)c1ccc(Cl)cc1)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OC)C(=O)OC 2400066 DHVMVVNERQBUOX-XLIONFOSSA-N 462.926 4.312 0 40 JIAB CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(C[C@H]2COc3ccccc3O2)c1C 2633872 TZEAZSNXTCDPCD-KRWDZBQOSA-N 452.532 4.102 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccc(C)cc4)n13)CC2 2889391 AHBZGIVYWWRUKK-UHFFFAOYSA-N 480.615 4.460 0 40 JIAB CC[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccccc2OC)c1 3024571 UQXPKITZDNAXMX-GOSISDBHSA-N 456.539 4.386 0 40 JIAB CCc1ccc(OCc2nnc(SCCN3C(=O)c4ccccc4C3=O)n2CC(C)C)cc1 3297145 OJEXBKOSNALAMM-UHFFFAOYSA-N 464.591 4.464 0 40 JIAB Cc1sc(NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)nc1-c1ccc(F)cc1 3348646 VBWHHHUEKUGJEN-UHFFFAOYSA-N 474.564 4.121 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2C)cc1 3361373 VKLXIGKUIJOKPH-UHFFFAOYSA-N 459.575 4.097 0 40 JIAB CCc1cc2c(=O)n(Cc3ccco3)c(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)nc2s1 3448380 OUYWUXPLRDNLBR-CQSZACIVSA-N 497.598 4.187 0 40 JIAB Cc1ccccc1N(C(=O)CCC(=O)Nc1ccccn1)[C@@H](C(=O)NC(C)C)c1ccc(O)cc1 4092951 IPAPBEVSLJYYJQ-AREMUKBSSA-N 474.561 4.113 0 40 JIAB CC(=O)c1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccc(C(C)(C)C)cc4)CO[C@H]23)c1 4222853 FVJUOZGAKABYAX-WBADGQHESA-N 481.549 4.092 0 40 JIAB biogenic,in-vitro Cc1cc(Cl)ccc1NC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 6163571 LPQOYBQHMVPGAM-QFIPXVFZSA-N 476.916 4.038 0 40 JIAB CCOCCCNC(=S)N(Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6195334 CVCIWRBMUVVMEK-UHFFFAOYSA-N 481.618 4.177 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(C)C)c1 8690850 SIRGGXUYWCTVEA-DEOSSOPVSA-N 451.611 4.452 0 40 JIAB Cc1ccc(C(=O)N2CC3(C)CN(C(=O)c4ccc(C)cc4)CC(c4ccccc4)(C2)C3=O)cc1 8768050 KOTZPAOLJVZOJH-UHFFFAOYSA-N 466.581 4.429 0 40 JIAB CCn1cc(C(=O)O)c(=O)c2cc(F)c(NN3C(=O)CS[C@@H]3c3ccccc3Cl)cc21 8955748 VVVHGLBVJRPXQC-HXUWFJFHSA-N 461.902 4.113 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC1 9096833 ARLBWAZOLDJFRV-UHFFFAOYSA-N 485.389 4.210 0 40 JIAB CCCCc1ccc(-n2c(-c3ccc(OC)c(Cl)c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9191789 AHEHQLPIYVELOR-UHFFFAOYSA-N 491.979 4.347 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 9205929 QSQRAEXGEBSEKQ-UHFFFAOYSA-N 476.924 4.232 0 40 JIAB O=C(COC(=O)Cc1ccc(-c2ccccc2)cc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9244677 OAJTYTVWWMMYRW-UHFFFAOYSA-N 480.318 4.010 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1 9376508 ZVLBLZVZCSMUDD-FQEVSTJZSA-N 474.586 4.497 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)CC2=O)cc1 9463215 YCLKSJYSNYWZSU-IBGZPJMESA-N 459.550 4.062 0 40 JIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1ccc(S(=O)(=O)C(F)F)cc1 9463604 SCCNBVTWHUHVPK-UHFFFAOYSA-N 469.897 4.439 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2sc(C)c(C)c2c1=O 9634613 CKRYVGZBOWLKGV-UHFFFAOYSA-N 490.610 4.450 0 40 JIAB CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)on1 9646421 WZWAPGSPMIRFIZ-UHFFFAOYSA-N 452.515 4.485 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 9702762 HDPJXFMETPJQLC-UHFFFAOYSA-N 470.909 4.073 0 40 JIAB O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 9796643 JFXLNJTYNHXXMB-UHFFFAOYSA-N 491.657 4.021 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)N1CCc2[nH]c3ccccc3c2C1 9900519 RLGFWOPSUCKCNC-NRFANRHFSA-N 454.368 4.270 0 40 JIAB CN(Cc1cccc(F)c1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1 10025588 ABUKPQOTCXPGSR-UHFFFAOYSA-N 470.522 4.060 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCc3cccc(C)c3)cc2)cc1 10110750 TWUQAEIPSSXHGD-UHFFFAOYSA-N 452.576 4.191 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccn1)c1nc2ccc(F)cc2s1 10187636 AXDHTESEJJGKGN-UHFFFAOYSA-N 496.589 4.462 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)Cc2ccccc2)cc1C 10301600 GYJJGJHGYKOMBE-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10330631 AOWBIFJTUCQUDA-UHFFFAOYSA-N 470.522 4.221 0 40 JIAB Cc1oc(-c2cccs2)nc1COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C(C)C 10721140 JXAZPTGMYZTBCM-DEOSSOPVSA-N 465.531 4.142 0 40 JIAB COc1ccc(NC(=O)c2ccccc2OC(F)F)cc1NS(=O)(=O)c1ccc(F)cc1 10897080 QSKKAZOLMPAGTC-UHFFFAOYSA-N 466.437 4.489 0 40 JIAB COc1ccc(-c2nnc(SCCC(=O)NC(=O)NCc3ccccc3)n2C(C)C)cc1 11431432 QAXRLRFGKIJTHN-UHFFFAOYSA-N 453.568 4.043 0 40 JIAB O=C(Nc1cc(-c2ccco2)nn1-c1nc(O)cc(-c2ccccc2)n1)c1ccc2c(c1)OCO2 12009146 UNCWEXVAKXKCTF-UHFFFAOYSA-N 467.441 4.276 0 40 JIAB COc1cccc(NC(=O)Cn2c(=O)n3nc(-c4cccs4)nc3c3c4c(sc32)CCCC4)c1 12390875 DAHBKLQRSMKLSK-UHFFFAOYSA-N 491.598 4.360 0 40 JIAB COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccn3n2)cc1 12414437 NHRCVXWFARIWKS-UHFFFAOYSA-N 476.842 4.483 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cc(C)n(Cc3ccccn3)c2C)ccc1Br 12545981 HCESVKVJKITKHA-UHFFFAOYSA-N 456.340 4.415 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12729670 GVTIRXCNVMOAQV-XZOQPEGZSA-N 458.002 4.056 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(Cl)cc4)o3)CC2)c1 12861186 RUUJAEINPCZDML-UHFFFAOYSA-N 488.009 4.078 0 40 JIAB C[C@@H](NC(=O)CSc1ccccc1C(=O)OCC(=O)C(C)(C)C)c1ccc2c(c1)OCO2 12911572 MGZCVZBWXWMZSF-OAHLLOKOSA-N 457.548 4.157 0 40 JIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCc3cc(=O)n4ccsc4n3)cc12 12978714 RZNTTWLHXWERFN-UHFFFAOYSA-N 456.936 4.475 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCSc4ccccc43)ccc2Cl)C[C@@H](C)O1 12981558 BKPHMNOZQRZLKQ-CLCXKQKWSA-N 481.039 4.105 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)Nc1ccc(Nc2ccc(-n3nc(C)c(C)c3C)nn2)cc1 13010102 LSDCOUOUTTUOFO-UHFFFAOYSA-N 478.578 4.449 0 40 JIAB Cc1n[nH]c(=O)c2c(NC(=O)COC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)oc(C)c12 13108732 WFEMLGOJJGMGLF-UHFFFAOYSA-N 475.379 4.207 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccncc1)c1cccs1 13506515 UXZIAEVZUCWYEA-DEOSSOPVSA-N 494.592 4.235 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1 13583555 PUHPZBKIAVKVRM-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCOc1ccc(CNC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 13612685 PQQNZHIPPPKZDS-LJQANCHMSA-N 468.575 4.349 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCC(c2nc3ccccc3s2)CC1 14169165 UURFSJXIZIZFRB-OAHLLOKOSA-N 475.665 4.237 0 40 JIAB COc1ccc(N(CCC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)cc2C)cc1 15421828 JTIJYXLPWSROKY-UHFFFAOYSA-N 495.601 4.495 0 40 JIAB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2ccc(S(C)(=O)=O)nn2)c1 15880818 UOPVYTXCFZBPLM-LBPRGKRZSA-N 466.346 4.260 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(OC)c2)nc1C 16741500 WAIXNCDXZTZEDU-IBGZPJMESA-N 476.510 4.411 0 40 JIAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4ccc(C)c(F)c4)c3C)c(C)o2)c1OC 17121132 IJUQPORQKQVXGT-UHFFFAOYSA-N 465.485 4.315 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19522954 TUCWFQABNPTRAU-HHHXNRCGSA-N 497.647 4.099 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(OCc2ccccc2)c1 19922419 XRAUCXGSEJZPDT-UHFFFAOYSA-N 461.587 4.225 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC 19938003 IWYWHFVYMISZBJ-LJQANCHMSA-N 498.601 4.094 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=O)C(C)(C)Oc4ccc(Br)cc4)cc3)nn12 19945458 CYOTYGXAOKBFNG-UHFFFAOYSA-N 486.395 4.398 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)c1 20004730 LYRFUTHNDTYQAI-XMMPIXPASA-N 464.587 4.343 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 20007091 JQTWUALLWXHDEG-HXUWFJFHSA-N 476.957 4.324 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(C)cc1 20451200 GLBNONRJTMJOJS-QHCPKHFHSA-N 498.576 4.368 0 40 JIAB CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)nc1O 21882744 LIMZHJPRPMPPDY-UHFFFAOYSA-N 457.943 4.285 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H]2CCCc3ccccc32)S(=O)(=O)c2ccccc2)cc1OC 22307907 VEGDZCRTXCYCCC-HSZRJFAPSA-N 480.586 4.093 0 40 JIAB CC(C)(C)C(=O)CSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1 22565167 MQBPHQVLWXIHLM-UHFFFAOYSA-N 471.648 4.165 0 40 JIAB CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 22854924 WKKMCMMEQFTREW-NRFANRHFSA-N 467.570 4.118 0 40 JIAB Cc1cc(N2CCN(C(=O)c3sc(COc4ccc(F)cc4)nc3C)CC2)nc(C(C)C)n1 23446660 SNNFOVQJTCWFGB-UHFFFAOYSA-N 469.586 4.354 0 40 JIAB O=C(O)c1cc2c(cc1NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCCCO2 23883239 SYZZPFAFFLMXTM-UHFFFAOYSA-N 451.806 4.019 0 40 JIAB O=C(CSc1nnc(Nc2ccccc2Cl)s1)Nc1ccc(CN2CCOCC2)cc1 23936671 MOFXAFLOSFETAC-UHFFFAOYSA-N 476.027 4.498 0 40 JIAB CC(=O)c1cccc(OC[C@@H](O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 24757674 ULAWMHNWKRHERJ-QFIPXVFZSA-N 491.968 4.313 0 40 JIAB CCOC(=O)C1=C(COC(=O)Cc2coc3ccc4ccccc4c23)NC(=O)N[C@H]1c1ccco1 27328031 AFWUNQGLFPLKAH-DEOSSOPVSA-N 474.469 4.136 0 40 JIAB CCCOc1ccc(Br)cc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2nnnn21 27516724 DDDUKXCQPWCYDL-HXUWFJFHSA-N 499.369 4.161 0 40 JIAB Cc1cc(C(F)(F)F)nn1[C@H](C)C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2 28227152 PQVWLZKHYFIVEQ-GFCCVEGCSA-N 466.485 4.483 0 40 JIAB C[C@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCc2ccccc2C1 28806811 LUQPMMPGGBEUTF-IBGZPJMESA-N 452.514 4.065 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2C)CC1=O 31903545 MXABBADALZUUCY-RTWAWAEBSA-N 471.557 4.314 0 40 JIAB COc1ccc(-c2csc(NC(=O)C3CCN(C(=O)OCC(F)(F)F)CC3)n2)cc1F 32869192 PZYFUZVCMFEQDS-UHFFFAOYSA-N 461.437 4.307 0 40 JIAB COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)C1CCN(c2nc3ccccc3o2)CC1 32902965 CKFVPUVXQMLYGS-UHFFFAOYSA-N 475.448 4.080 0 40 JIAB COc1ccc(NC(=O)CN(CCC(C)C)S(=O)(=O)c2cccc(C(F)(F)F)c2)c(OC)c1 32957887 YGOYONHXMGONMI-UHFFFAOYSA-N 488.528 4.398 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)Nc3ccccc3C(F)(F)F)nc2s1 32995967 GAPWUHKXWJHXTH-UHFFFAOYSA-N 459.453 4.467 0 40 JIAB CCCc1ccc(S(=O)(=O)c2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)cc1 33249441 VIAOMXOGVFYISC-UHFFFAOYSA-N 458.967 4.146 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(NC(C)=O)cc2)C2CCCCC2)cc1Cl 34794773 QFSLBVPXZXLCFS-UHFFFAOYSA-N 494.013 4.269 0 40 JIAB COc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4F)cc3)C2=O)cc1 35124436 WKMFOGGIHUXBLV-XSFVSMFZSA-N 489.459 4.359 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1ncnc2nc(N3CCc4ccccc4C3)sc12 35533796 LIBDSAQQAIBQHA-UHFFFAOYSA-N 491.598 4.166 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)N[C@]3(CCCC[C@H]3C)C1=O)CC2 36447025 XPRCKLGRCFQQNO-QQIMBVITSA-N 463.578 4.110 0 40 JIAB Cc1nc(N2CCC(C)CC2)ncc1-c1cc(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)n1 39383716 XFMSDHFOZIGDPG-UHFFFAOYSA-N 458.610 4.231 0 40 JIAB O=C(Cn1c(S)nnc1-c1cccs1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 40135081 JCWGHCKHLRNDJQ-UHFFFAOYSA-N 459.984 4.496 0 40 JIAB C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)C[C@H](c2ccccc2)O1 48356253 CFLFOJAWFRFHCS-YADARESESA-N 450.560 4.114 0 40 JIAB Cc1cc(CNC(=O)[C@@H]2Cc3cn(Cc4cc(C)on4)c4cccc(c34)[C@H](CC(C)C)N2)no1 49171945 CYCOLVGEGVBXLH-GOTSBHOMSA-N 461.566 4.200 0 40 JIAB biogenic,in-vitro COc1ccc(-c2csc(NC(=O)CN3CCCC[C@@H]3CNC(=O)OC(C)(C)C)n2)c(OC)c1 62566418 YMPMYPIJMPNVID-MRXNPFEDSA-N 490.626 4.145 0 40 JIAB CCc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986360 LXRQWIXKFZJNSK-DEOSSOPVSA-N 466.559 4.161 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O 64987706 AIPCVECNSQDOJF-UHFFFAOYSA-N 454.530 4.205 0 40 JIAB CCN(CC)Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)c2cc(Cl)ccc2OC)c1 65623957 RBEPGQVCKNZWGB-QFIPXVFZSA-N 458.002 4.111 0 40 JIAB CC(=O)c1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)c1 67237453 GKBXRHLGYYXNMG-UHFFFAOYSA-N 450.495 4.095 0 40 JIAB CCCCN1C(=O)C[C@H](C(=O)NC2CCN(Cc3ccc(F)c(F)c3)CC2)[C@@H]1c1ccc(OC)cc1 68710728 UCALTGYVCZYRGD-HOFKKMOUSA-N 499.602 4.444 0 40 JIAB COc1ccc(Cc2nnc(S[C@H](C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1 72191849 SPBCJLGGBDKISP-OAHLLOKOSA-N 451.577 4.443 0 40 JIAB O=C(NCC[C@H](NCOCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 85210018 QVFSFTYVOHSJPU-VWLOTQADSA-N 460.530 4.132 0 40 JIAB Cc1cccc(Oc2nc3ccccc3n3c(=O)n(CC(=O)NCc4ccccc4Cl)nc23)c1C 85644529 KXMUCZWUOCUMAP-UHFFFAOYSA-N 487.947 4.423 0 40 JIAB COC(=O)c1nc(NC(=O)c2cc3c(OC)ccc(OC)c3[nH]2)sc1Cc1ccccc1 95926459 FNSYJLIVCIMHGW-UHFFFAOYSA-N 451.504 4.271 0 40 JIAB COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(O)c(OC)c2)cc1 96115679 ZAPUPSJPVACDCZ-URXFXBBRSA-N 459.454 4.047 0 40 JIAB biogenic CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 101164205 IYYAFOLLQWXENG-UHFFFAOYSA-N 451.596 4.391 0 40 JIAB COC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1 106732670 DZKCIWHTFLFGDR-YVLHZVERSA-N 462.321 4.237 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 107592847 MMJWKHFSZHJAJZ-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 107619675 ZTITUDAHEQHVDI-LLVKDONJSA-N 482.368 4.483 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)c2ccc(C)cc2)cc1 113933786 QPZXCWXDPOGHAH-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1)Nc1ccc(Br)cc1 138926946 MTQPDOLABDEGMZ-NSHDSACASA-N 486.149 4.291 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1C 222646676 LSFHNJLDHGRGLF-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB C[C@@H](C(=O)Nc1nnc(SCc2ccccc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 223196133 HIBCCJXAJKSORX-ZDUSSCGKSA-N 483.040 4.277 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O 223764796 BMTGQFPVJNEWGI-UHFFFAOYSA-N 459.395 4.078 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccccc2C(C)C)cc1C(=O)N1CCCC1 223785737 RPAPHWPFFPBUFE-UHFFFAOYSA-N 462.637 4.125 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 224042484 WNMGMIABJMGNKU-IBGZPJMESA-N 473.573 4.142 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1ccc(CC)cc1Br 224123765 HTTAEZWXKBSORF-HXUWFJFHSA-N 461.400 4.334 0 40 JIAB COc1ccccc1OCCNC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 224404514 DLTDROLKJWKUOM-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(N(C)S(=O)(=O)c4cccs4)cc3)s2)cc1 224458991 GQTSCHMOLZDJMQ-UHFFFAOYSA-N 486.600 4.353 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 224692561 XWNBRRKGLIBROF-INIZCTEOSA-N 477.374 4.443 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSCc1cccc(C)c1 225108851 NMVYUVLFTGHFJX-UHFFFAOYSA-N 490.691 4.160 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225203849 IRPPVUZPDLEFIH-QZTJIDSGSA-N 458.986 4.376 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1OC 225232338 LUORGADHLOURFT-KRWDZBQOSA-N 477.399 4.170 0 40 JIAB CC(C)COc1c(I)cc(I)c2cccnc12 225393240 ICSXOICBCVSMNG-UHFFFAOYSA-N 453.061 4.479 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 225537943 VRXXMXKSDPOWIZ-LJQANCHMSA-N 452.576 4.330 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@@H](C)C(=O)NC(C)C)cc1 225677033 KWHDKSDTEPUMMA-HNNXBMFYSA-N 497.817 4.432 0 40 JIAB O=C1CCC[C@H]2[C@H](CCN2C(=O)c2cccc(Nc3ncccn3)c2)N1Cc1ccc(F)cc1 257226319 FKDPBLMFFNUFOI-GOTSBHOMSA-N 459.525 4.155 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)cc1 257240745 HUZPLYIIPDSFBA-RUZDIDTESA-N 462.481 4.214 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3ccc4c(c3)CCC4)Oc3ccccc32)cc1 260941206 RMMCAQRMCVOZRL-NIYFSFCBSA-N 476.598 4.317 0 40 JIAB CCN(Cc1ccccc1)C(=O)c1nc(-c2ccnn2-c2cccc(OC)c2)n2ccncc12 306131272 JZSXZVWXJHUPLX-UHFFFAOYSA-N 452.518 4.253 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2CC)CC1 408558678 SNKFZTPSALTBOG-UHFFFAOYSA-N 450.988 4.341 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c1 408581708 AFCKHPJSKSUMHX-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB O=C(Nc1ccc(Br)cc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408600893 DCWAMKDSNQHVDQ-HXUWFJFHSA-N 477.355 4.117 0 40 JIAB COc1ccc(C)cc1N(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(C)cc1 408625319 RYLXVANHOXFZLB-UHFFFAOYSA-N 481.574 4.104 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)c(C)c3)CC2=O)c1 408639032 DVDKNJYRASKSCQ-LJQANCHMSA-N 468.509 4.371 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O)c1ccc(Cl)cc1 408647001 JEJUEVUGISBREK-PWCQDKJGSA-N 495.362 4.287 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408661946 OYZWQQUETSHGDJ-IAGOWNOFSA-N 473.312 4.245 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3C(=O)c3ccccc3)C2)cc1 408663253 YIOFXUZAGSXUDC-LJQANCHMSA-N 491.927 4.359 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 408700922 OGFCIZIANMDXGX-UHFFFAOYSA-N 464.971 4.334 0 40 JIAB CCOc1cc(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c1O 408940746 VLLUJLAINGQTDU-PXNMLYILSA-N 495.326 4.368 0 40 JIAB CCOC(=O)N[C@H](CC(=O)Nc1ccc(I)c(C)c1)c1ccccc1 408976611 BEFINLDLTLALSL-QGZVFWFLSA-N 452.292 4.416 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409026345 MINWPZNAIZNWTP-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCC1)c1ccc(Oc2ccccc2)cc1 409028948 VFJHEPGTJYKHJR-UHFFFAOYSA-N 493.585 4.120 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NCCCOC)c12 409133802 SEKQCHXQBAXBMW-NDENLUEZSA-N 457.596 4.049 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)ccc1OC(=O)c1ccc(OC)cc1 409193347 JLGAFKMDBQCIGU-UDWIEESQSA-N 487.464 4.386 0 40 JIAB Cc1ccc2c(c1)OC(=O)[C@@H]1C2=C[C@H](c2ccc3c(c2)OCO3)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12 409337158 YFQABSJYVSWBKQ-UJTWYAIMSA-N 479.488 4.246 0 40 JIAB CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 409366773 VZWYPXCPTKQMHM-UHFFFAOYSA-N 461.950 4.060 0 40 JIAB COc1cc(CN2CCC(O)(COc3cccc(Cl)c3)CC2)ccc1OCCn1ccnc1C 585272438 UDDORAWJRYVPFV-UHFFFAOYSA-N 486.012 4.338 0 40 JIAB CC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(C(=O)NCC3CCN(C)CC3)ccc21 643578761 PMCYPFWOPYAJCC-UHFFFAOYSA-N 498.712 4.056 0 40 JIAB O=C(NC1CCCCC1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 880566 GRPKALSFGKDVRH-UHFFFAOYSA-N 465.525 4.483 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)cc2c1 931517 DVFKQOAIQYWMRS-JOCHJYFZSA-N 453.583 4.340 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(Cl)c1 1339274 MDVPJDMJYHEPCW-XMMPIXPASA-N 489.919 4.362 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3)cc21 1342379 RVZRFSBPOPHFJO-UHFFFAOYSA-N 459.502 4.090 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCCC3)NCc1ccco1 2498446 KCHKDSFQHVINLD-UHFFFAOYSA-N 483.977 4.046 0 40 JIAB O=C(CSc1nnc(-c2cccs2)o1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3346238 SCCZJMGXWFOUNW-UHFFFAOYSA-N 470.498 4.384 0 40 JIAB Cc1cc(C)n2nc(SCc3ccc(CSc4nc5nc(C)cc(C)n5n4)cc3)nc2n1 3400118 HRYWOIQICOOJRV-UHFFFAOYSA-N 462.608 4.380 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 3584374 UGGTXFYLXTWFCQ-UHFFFAOYSA-N 463.287 4.177 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3ccccc3N3CCCC3)c2)cc1 3618640 JWAIIJXBZHQAHJ-UHFFFAOYSA-N 465.575 4.373 0 40 JIAB COc1ccc(-n2c(=O)c3c4c(sc3n(Cc3ccccc3Cl)c2=O)CCC4)c(OC)c1 8592011 SDCOTBJBWJPWIM-UHFFFAOYSA-N 468.962 4.422 0 40 JIAB COCCNC(=O)CSc1[nH]c(-c2cc(OC)c(OC)c(OC)c2)nc1-c1ccc(Cl)cc1 8595082 GDRLDZVEQASAST-UHFFFAOYSA-N 491.997 4.278 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1 8595753 KHLRUJCLQWYKMT-SANMLTNESA-N 491.544 4.143 0 40 JIAB O=C(c1cc(Cl)c(Cl)[nH]1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 8734522 GUOWFTLACNQARY-UHFFFAOYSA-N 490.718 4.140 0 40 JIAB O=C1N[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 8741785 DAEGRKBSSXRRQD-IPJJNNNSSA-N 476.476 4.431 0 40 JIAB Cc1sc2nc([C@H](C)OC(=O)c3ccc4c(c3)C(=O)N(CCC(C)C)C4=O)[nH]c(=O)c2c1C 8824162 YXABZSWAHDUMJK-ZDUSSCGKSA-N 467.547 4.162 0 40 JIAB COC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(Cl)cc3)n2)cc1 8852504 NHCOINLOEOPHIW-UHFFFAOYSA-N 475.979 4.495 0 40 JIAB COc1ccc(CCN(C)C(=O)CSc2nnc(-c3ccccc3Br)o2)cc1OC 8981152 XPKQZRMNUZHJEO-UHFFFAOYSA-N 492.395 4.310 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(C)cc4)c3)o2)cc1 9062251 QPYOFTNUYRVVEM-UHFFFAOYSA-N 464.503 4.107 0 40 JIAB CCNc1ccc(C(=O)OCC)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9096863 LIAFPDNVALDFKD-UHFFFAOYSA-N 473.595 4.112 0 40 JIAB COc1cc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)cc(OC)c1 9116927 NTSBHJZFAONSBV-UHFFFAOYSA-N 481.559 4.241 0 40 JIAB CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)cc1 9172811 HNQGSIHSRBQTMH-UHFFFAOYSA-N 473.595 4.244 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)[C@@H](C)Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1 9205478 VZXWLBJWOQBOSB-GVDBMIGSSA-N 453.587 4.487 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C1=Cc2ccccc2OC1 9220041 SRFIMYDXXNPQEZ-UHFFFAOYSA-N 478.526 4.063 0 40 JIAB CCOc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)cc1 9223690 KXXVCXJJHOFEBK-LOSJGSFVSA-N 466.541 4.462 0 40 JIAB CCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9292637 YCMHCVVEYUSVLZ-UHFFFAOYSA-N 459.550 4.421 0 40 JIAB CCOc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3c4ccccc4C[C@H]3C)c2)cc1 9349011 LSCQOFRQODNOBC-LJQANCHMSA-N 464.587 4.497 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C)C3)cc2)cc1 9356476 CHTNIJHFKULDFL-IBGZPJMESA-N 463.559 4.096 0 40 JIAB CCOC(=O)[C@H]1CCCN(C(=O)COc2ccc3c(=O)c(Oc4ccc(Cl)cc4)coc3c2)C1 9373511 GQEBNPHOQFOURU-INIZCTEOSA-N 485.920 4.419 0 40 JIAB Cc1cc(C)c2c(CC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)coc2c1 9409302 FHZDBMPNDXUPJX-UHFFFAOYSA-N 464.547 4.438 0 40 JIAB COc1ccc([C@@H]2c3c(C)nn(-c4ccc(C)cc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)cc1 9545132 MLBBHRPUEUDZCF-RPBOFIJWSA-N 466.541 4.380 0 40 JIAB C[C@@H](NC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1)c1ccc(-n2cncn2)cc1 9575450 DZODPSXFOWQAKE-GOSISDBHSA-N 459.575 4.323 0 40 JIAB CCn1c(SCC(=O)c2c(-c3ccccc3)n(C)c3ccccc23)nnc1N1CCOCC1 9696787 MEZYCEVJEBYICU-UHFFFAOYSA-N 461.591 4.268 0 40 JIAB CCOc1cccc2sc(N(Cc3ccccn3)C(=O)c3ccccc3S(C)(=O)=O)nc12 9708037 UBOQMOZSDJXLQW-UHFFFAOYSA-N 467.572 4.341 0 40 JIAB O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2)C(=O)Nc1ccccc1Cl 9739789 WWBKGKFLUABNNP-UHFFFAOYSA-N 475.979 4.120 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1 9832527 OIORFQATXQPFSS-UHFFFAOYSA-N 495.582 4.488 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1cc(OC)cc(OC)c1 9855998 OQTAVZPUYUKDSH-UHFFFAOYSA-N 486.524 4.287 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(SC)cc1OC 9956369 UAWLDSBKGPFASD-UHFFFAOYSA-N 464.609 4.243 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)c(OC)c1OC 9975155 FABZNHVAMDYTPA-MHWRWJLKSA-N 482.558 4.474 0 40 JIAB COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC(=O)c1ccc(Cl)s1 9983356 PMBBRFCZPVHEIL-UHFFFAOYSA-N 469.902 4.246 0 40 JIAB COc1ccc([C@@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1OC 10353067 OQFVVMLJYOGSGM-QFIPXVFZSA-N 464.547 4.349 0 40 JIAB O=C(COc1ccccc1)N(Cc1ccc(-c2ccc(Cl)cc2)o1)[C@H]1CCS(=O)(=O)C1 11914198 REAZXIZFJFSULU-IBGZPJMESA-N 459.951 4.195 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)c3cccs3)CC2)c1 12269079 WEJZUSFYERMDIT-XMMPIXPASA-N 482.627 4.257 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@@H]2CCCC[C@@H]21 12548692 JXNBLGXOQADTFI-AVRDEDQJSA-N 470.591 4.444 0 40 JIAB Cn1ccnc1[C@H](NC(=O)COc1ccc(Br)cc1Cl)c1ccccc1F 12550136 ZNBZMUQANISRQG-GOSISDBHSA-N 452.711 4.260 0 40 JIAB Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3ccccc3c2)cc1I 12749675 HWUCJWGDIXBEKQ-UHFFFAOYSA-N 494.354 4.060 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)N2CCCC2)cc1 12791771 WDMFRWQHUWRUSW-RUZDIDTESA-N 497.592 4.202 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)N1CCCc2ccccc21 12920341 RRCUGKCTIOHKHD-UHFFFAOYSA-N 453.391 4.374 0 40 JIAB CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc3c(F)cccc3s2)c(=O)[nH]c1=O 13028034 FLWZZZPXNYMUSK-UHFFFAOYSA-N 496.564 4.128 0 40 JIAB O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 13028749 VLHUBUUMQGKZOK-FQEVSTJZSA-N 473.554 4.260 0 40 JIAB COc1ccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)N2CCCCC2)cc1 13073300 JELMLJTYFHYRSF-DQEYMECFSA-N 451.611 4.101 0 40 JIAB Cc1ccccc1-n1nnnc1SCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1 13128788 XSNIGAQYNRPNCI-MRXNPFEDSA-N 450.593 4.079 0 40 JIAB COc1cccc(-n2c(SCC(=O)NCc3ccc(Cl)cc3)nc3ccccc3c2=O)c1 13145532 FDGSWVZCFLMYFG-UHFFFAOYSA-N 465.962 4.456 0 40 JIAB CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(c3ccccc3)CC2)cc1 13504645 JPIKRJSBWOIODZ-SANMLTNESA-N 454.578 4.032 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)Nc1ccc(Cl)c(C(=O)O)c1 13518689 SCNDWBYWFPRGMK-UHFFFAOYSA-N 463.968 4.336 0 40 JIAB COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCN(C)CC2)cc1OC 13778246 UUFKTSTWJCGRDH-IBGZPJMESA-N 472.383 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)c3ccc(C)cc3)CC2)cc1 14577054 QFGVQIXVLUCUTC-SANMLTNESA-N 478.614 4.310 0 40 JIAB C[C@@H](C(=O)O)n1ccc2cc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4Cl)C3=O)ccc21 15228741 WDXDZRCZFPOVFL-IWQAVIMZSA-N 488.352 4.425 0 40 JIAB COc1nc(Nc2ccc(I)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 15277450 GDOGZXFVELTBLB-UHFFFAOYSA-N 494.133 4.100 0 40 JIAB COc1ccc(N2C[C@H](c3nc4ccccc4n3C[C@@H](O)COc3cccc(C)c3)CC2=O)cc1 16903215 ZRWCLBPGWHJOKF-IFMALSPDSA-N 471.557 4.314 0 40 JIAB COc1ccc(-c2cc3c(SCC(=O)Nc4cc(OC)ccc4OC)nccn3n2)cc1 16954685 XWGCQVJEMYTYRU-UHFFFAOYSA-N 450.520 4.153 0 40 JIAB O=C(N[C@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1 20113810 FXDKVKYFDUCLJH-BBEJJTJUSA-N 475.203 4.047 0 40 JIAB biogenic CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC)cc3s2)cc1Br 20412453 GDLHCZLCJTVSFZ-UHFFFAOYSA-N 494.392 4.371 0 40 JIAB CCOc1ccccc1Oc1coc2cc(OCC(=O)N[C@@H](C(=O)O)c3ccccc3)ccc2c1=O 20426639 KIWWOFNBRPUNDZ-RUZDIDTESA-N 489.480 4.305 0 40 JIAB biogenic Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)c1 20453243 JAELXIFJBVYXKF-UHFFFAOYSA-N 499.614 4.032 0 40 JIAB O=C(c1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)N1CCN(Cc2ccccc2)CC1 20746084 KZMFQKBKXJBQNY-UHFFFAOYSA-N 483.612 4.332 0 40 JIAB Cc1c(C(=O)OCC(=O)c2cc(C)n(CCc3ccccc3)c2C)sc2nc3n(c(=O)c12)CCC3 21127129 NSCHVSDRTQFHEW-UHFFFAOYSA-N 489.597 4.413 0 40 JIAB O=C(NCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc(-c2ccccc2)cc1 21533747 GYTAGRORVKPWTQ-UHFFFAOYSA-N 482.506 4.236 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1 21755889 HOCMIFCXHDPBDI-UHFFFAOYSA-N 462.980 4.282 0 40 JIAB CCOP(=O)(Cc1ccc(NC(=O)CSc2nnnn2-c2ccccc2)cc1)OCC 22636547 MJYSLDRJFPPOCA-UHFFFAOYSA-N 461.484 4.159 0 40 JIAB O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 24042026 PCAFRGMWSJWBLR-UHFFFAOYSA-N 494.404 4.391 0 40 JIAB O=C1/C(=C\c2ccccc2OCc2ccc(Cl)cc2)SC(=S)N1CCS(=O)(=O)O 27533479 MTXXYIFIGKVJCW-GZTJUZNOSA-N 469.993 4.008 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1ccc(C)c(S(=O)(=O)NCc3ccccc3)c1)O[C@H](C)C2 29129393 ZRISLTHWVWJGEV-GOSISDBHSA-N 480.586 4.448 0 40 JIAB Cc1ccc(-c2nc(CC(=O)N3CCN(Cc4nc(-c5ccsc5)no4)CC3)cs2)cc1 31043269 MWIYULHFDPVPFD-UHFFFAOYSA-N 465.604 4.117 0 40 JIAB CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1c(C)nc2c3ccccc3nn2c1C 31175317 CZJBEGCERHZDNJ-UHFFFAOYSA-N 465.504 4.197 0 40 JIAB CC(=O)c1ccc(N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c(F)c1 31732695 COWOANOSPSQKFK-UHFFFAOYSA-N 456.521 4.185 0 40 JIAB O=C(NC(=S)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1ccc2c(c1)OCO2 32127951 UDQVOQSTFLYZTL-UHFFFAOYSA-N 453.907 4.448 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]2C(=O)N1c1ccc(F)cc1)[C@H]1Sc2[nH]c(=O)sc2C2(CCCCC2)[C@H]31 32594737 OWEJXHLHUPFABP-FQESAXDCSA-N 470.591 4.323 0 40 JIAB COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccc2c(c1)n(C)c(=O)n2C 32616898 PSDJYXDHFDPNPN-UHFFFAOYSA-N 470.573 4.278 0 40 JIAB Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(Br)cc3)n2)c1 32623798 BHLNLJWAUSAWHA-UHFFFAOYSA-N 481.755 4.394 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)Nc1ccc2c(c1)OCCCO2 32691587 XNWWVNPHIDTIEL-UHFFFAOYSA-N 479.583 4.398 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2nnc(SCc3csc(-c4ccccc4)n3)n2c1 32858524 JRNYURAELCIUQS-UHFFFAOYSA-N 459.622 4.176 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 33014352 JTQVXDLWKJXKAR-SFHVURJKSA-N 477.590 4.479 0 40 JIAB Cc1ccc(-c2nc(C)sc2CC(=O)NCCN2C(=O)S/C(=C/c3cccnc3)C2=O)cc1 33466846 ZGSOQKGUOKCRAT-UDWIEESQSA-N 478.599 4.217 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)Nc1c(Cl)cccc1Cl 35167728 QRJBONAGOGDVTM-UHFFFAOYSA-N 463.770 4.449 0 40 JIAB O=C(N[C@@H]1CCc2ccccc21)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 36396635 PSOLREOUHSQKOE-LJQANCHMSA-N 491.642 4.228 0 40 JIAB Cn1nc(C(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2F)c2ccccc2c1=O 40154987 SLWJFZXLSNYYOP-FQEVSTJZSA-N 466.310 4.355 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3c(ncn3C(C)C)n2)c(C)c1 41089785 OJQSJRTULSKGQJ-UHFFFAOYSA-N 495.967 4.339 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@@H]1CCCO1 57642076 KNXIJXUBGUTMIC-DQEYMECFSA-N 486.620 4.312 0 40 JIAB COc1ccc([C@H]2C3=C(N=c4s/c(=C/c5cccc(O)c5)c(=O)n42)c2ccccc2CC3)cc1OC 58865002 BKJNIMNBTVODCE-FQKMCRJQSA-N 496.588 4.042 0 40 JIAB CC(=O)c1ccc(NC(=O)[C@@H](C)n2c(=O)c(N(C(C)=O)C3CCCCC3)nc3ccccc32)cc1 64987683 SQJXKMXPVDACIW-QGZVFWFLSA-N 474.561 4.484 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)s1 69968409 FAOOLQGFBMEEEM-UHFFFAOYSA-N 458.587 4.324 0 40 JIAB C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccc(N2CCOCC2)cc1 89552938 DZSVEUQKJLEPGX-MRXNPFEDSA-N 455.609 4.106 0 40 JIAB CCCCn1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nc2cc(S(N)(=O)=O)ccc21 89955498 ZWOXWHJEOSMLHP-OXQOHEQNSA-N 486.663 4.158 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2[nH]cc3c(=O)n(-c4ccc(Cl)cc4)nc-3c2c1 101282187 TVYNDEFGSYPXGM-UHFFFAOYSA-N 472.888 4.131 0 40 JIAB Cc1cccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@H]3c2cccc(Br)c2)c1 101298356 NNUBNUSRSPLTKM-SFHVURJKSA-N 453.296 4.190 0 40 JIAB CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1)C(C)C 138488687 PIQLQNBEKAEJKU-NLFFAJNJSA-N 478.655 4.078 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl 222872082 UYQKWDSJUVBCCL-HSZRJFAPSA-N 466.965 4.114 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCCCOC(C)C)cc1 222998674 DKSGDUYSNCYFQZ-LJQANCHMSA-N 461.002 4.240 0 40 JIAB COc1ccc(-c2nnc(NC(=O)CN(c3ccccc3)S(=O)(=O)c3ccccc3)s2)cc1 224070788 HRUBGEOVEBQYTF-UHFFFAOYSA-N 480.571 4.048 0 40 JIAB CCCc1ccc(OCCNS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)cc1 225197148 LAKOPBBKIVHJJK-UHFFFAOYSA-N 450.626 4.313 0 40 JIAB CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)ccc21 225751715 OFJHBUWAXQUYAJ-UHFFFAOYSA-N 489.641 4.082 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CCCc3ccccc3)CC(=O)O)CC[C@@H]2O)c1 257283396 OYCXBCUBXYPSFX-RZFJZAQRSA-N 482.621 4.351 0 40 JIAB O=C1CCCN1CCOc1cccc(C(=O)N2CCC[C@H](Cc3cccc4cccnc34)C2)c1 257331435 XSVBDKMDICFSKQ-OAQYLSRUSA-N 457.574 4.331 0 40 JIAB C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@@H]1[C@H](C[C@H]3C)C1(C)C 299817787 STFFIQHUWFISBB-QEHVMLQHSA-N 470.606 4.131 0 40 JIAB biogenic,in-vitro COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NC1CCCCC1)c1ccc(Cl)cc1 408527726 BNGIQBRZKREYOF-UHFFFAOYSA-N 450.988 4.301 0 40 JIAB COc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585196 CRHKPOAVZJCGLA-UHFFFAOYSA-N 460.596 4.047 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1Cl 408606180 OASLKGVCSSIVDF-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)c1 408641137 KQFHKGYHDYUXEB-SYMSJMEQSA-N 474.557 4.188 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccccc4)CC3=O)cc2)cc1 408652135 FJWBFNHFIRICGZ-GOSISDBHSA-N 460.486 4.022 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)c(C)c1 408653917 FQEZKUHEMCHAEY-FEWCVYDTSA-N 474.557 4.188 0 40 JIAB O=C(O)CCCCCN1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 408656173 LTJJIBCZPJGQPO-LMHXZZLNSA-N 458.341 4.225 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(Cl)ccc2OC)cc1 408661069 CYEOIGKKCHEFRD-UHFFFAOYSA-N 490.940 4.206 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408661978 MHHAWSHIXYULEA-LKAMTWQESA-N 486.568 4.272 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1)Nc1cccc(Cl)c1Cl 408665288 RHNXODYGOWERKP-IYBDPMFKSA-N 473.312 4.245 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)OC)S2)cc1 408778885 ZCAURSKHGDIDSX-VTCDDQIKSA-N 477.380 4.163 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c(Br)cc1OCc1cccc(C)c1 409140397 RPSCHEQQZUDVLN-QGMBQPNBSA-N 492.347 4.466 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409168796 NQWWHASZEKTLBJ-OAQYLSRUSA-N 451.596 4.464 0 40 JIAB CC(C)c1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2Cl)n1C 409350268 XKRURKQUWKFTDL-UHFFFAOYSA-N 457.987 4.253 0 40 JIAB COC(=O)c1ccc(C)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)c1 409375834 PSTOGHYPBVKROJ-MOSHPQCFSA-N 468.531 4.090 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)CC1 409408368 CBSQCFBMXOTXPY-SANMLTNESA-N 477.586 4.025 0 40 JIAB COC(=O)C[C@H](c1cccc(F)c1)c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O 524729466 VGPARQFWSCQXHZ-DWXRJYCRSA-N 481.476 4.163 0 40 JIAB biogenic COC1CCC(Cc2cccc(-c3ccccc3CO)c2)(C(=O)NC2CCN(C)CC2)CC1 643551140 YFEAVFUFNDFQEG-UHFFFAOYSA-N 450.623 4.174 0 40 JIAB Cc1cccc(-c2nnc3n2C[C@H](C(=O)N2C[C@H]4CC[C@H]2[C@H]2CN(Cc5ccccc5)C[C@H]42)CC3)c1 656425214 ATPNXPKMRIGSQO-XCRFIODOSA-N 481.644 4.185 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CN(C(=O)c2cccnc2Cl)CCO1)N1CCCCC1 2037905303 AQLCKNBKFOEMQF-DEOSSOPVSA-N 492.403 4.081 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)cc2)C[C@@H]3C(F)(F)F)cc1 674394 RJSABRIKCRTSLN-WOJBJXKFSA-N 460.456 4.491 0 40 JIAB Cc1cc(Br)cc(Br)c1OCC(=O)Nc1sc(C)c(C)c1C(N)=O 674425 RDRNDNBQPLDTOR-UHFFFAOYSA-N 476.190 4.315 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3c[nH]c4ccccc34)n2CC)cc1 922287 OLCGUKLXYUPZEJ-UHFFFAOYSA-N 497.646 4.452 0 40 JIAB Cc1cc(I)ccc1NC(=O)c1cccc(CSc2nncn2C)c1 1049931 HHTXKPODYJZYNB-UHFFFAOYSA-N 464.332 4.273 0 40 JIAB COC(=O)c1nc2ccccc2c(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1C(=O)OC 1386533 FQADCKHNYFVKEA-UHFFFAOYSA-N 456.380 4.075 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc(C)c1C 1470014 VZELELFDXISCHJ-UHFFFAOYSA-N 464.609 4.215 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c(OC)c1 2340549 TXLOSIHBMBAQPZ-DOEIMJQGSA-N 473.957 4.428 0 40 JIAB COCCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cc(C)ccc2C)C3=O)c1C 2633928 UKWWYVDXFGQRBF-UHFFFAOYSA-N 488.540 4.208 0 40 JIAB O=C(CCCCCn1c(S)nc2ccc(Br)cc2c1=O)NCc1ccccc1 2973890 UCOIBNJLNKNDAH-UHFFFAOYSA-N 460.397 4.325 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3cc(OC)ccc3OC)cs2)c1 3559310 MEHFNCZMSSKKES-UHFFFAOYSA-N 475.592 4.110 0 40 JIAB CCOCCCN(C(=O)[C@@H]1COc2ccccc2O1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1 6600052 XJBZJHKZBZQRPH-UIOOFZCWSA-N 498.595 4.411 0 40 JIAB COC(=O)c1ccccc1NC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2F)c2ccccc21 8590442 UNDBWSIHKVGEGP-UHFFFAOYSA-N 480.517 4.180 0 40 JIAB COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](Cc3ccccc3)C(=O)N12 8609184 VNSRKSVDMGBYIG-OAQYLSRUSA-N 470.554 4.268 0 40 JIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 8966144 WQNLUTADJXYXSN-QFIPXVFZSA-N 458.514 4.453 0 40 JIAB CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2ccc(Cl)c(C(F)(F)F)c2)c1 8981061 QIQZSGBOJFLMSV-UHFFFAOYSA-N 452.907 4.340 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)NCc4cccs4)ccc3c2=O)cc1OC 8990413 OWSFZKOAMBYVCK-UHFFFAOYSA-N 451.500 4.234 0 40 JIAB biogenic O=C(Nc1ccccc1N1CCCCC1)c1cccc(S(=O)(=O)NCc2cccs2)c1 9111799 HFLLOBWSTAQYQU-UHFFFAOYSA-N 455.605 4.469 0 40 JIAB COc1cc(C=O)cc(Br)c1OCC(=O)Nc1ccc(Br)c(C)c1 9232101 VVJURIRKHKBCFY-UHFFFAOYSA-N 457.118 4.359 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237852 OKLCCFPNBYBSAJ-MOPGFXCFSA-N 488.411 4.454 0 40 JIAB Cc1cccc(-n2c(CNC(=O)c3ccccc3)nnc2SCC(=O)N2CCc3ccccc32)c1C 9278997 VHGCOPBTVCDQKU-UHFFFAOYSA-N 497.624 4.496 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3cccc(OC)c3)ccc2N2CCCC2)cc1 9282968 LEDQMANWFAYTGD-UHFFFAOYSA-N 495.601 4.286 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)ccc2C)c(OC)c1OC 9338351 CTTYKRMLGDMZIJ-UHFFFAOYSA-N 498.601 4.402 0 40 JIAB CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9378349 IBWSHEYSPUREBQ-MRXNPFEDSA-N 497.646 4.321 0 40 JIAB O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 9477283 KCOKYNGBIBACCS-UHFFFAOYSA-N 462.930 4.276 0 40 JIAB Cc1cccc(-n2nc3c(c2NC(=O)Cc2ccc(-c4ccccc4)cc2)CS(=O)(=O)C3)c1 9518016 CTXOXQJGXMIHDD-UHFFFAOYSA-N 457.555 4.457 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccccc1 9575950 WQCKTZMOSHDNTL-HXUWFJFHSA-N 497.599 4.096 0 40 JIAB COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)Nc1nc(-c2ccccc2)cs1 9884670 JIWLVIPLQRGVLD-CQSZACIVSA-N 452.565 4.222 0 40 JIAB O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)Nc1cccc2ccccc12 10186667 IWRJIWDLFJJOKY-UHFFFAOYSA-N 456.571 4.449 0 40 JIAB COc1ccc(-c2cc(NC(=O)CN3C(=O)N[C@]4(C[C@@H](C)CC(C)(C)C4)C3=O)ccc2OC)cc1 10219399 DSKBWLHSMHKXET-SOKVYYICSA-N 479.577 4.446 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)c1 10327169 JEWYGGUGNATWOZ-QGZVFWFLSA-N 463.559 4.346 0 40 JIAB Cc1ccc(C)c(N([C@H](C)C(=O)Nc2ccc(I)cc2C)S(C)(=O)=O)c1 10335907 RHTUGCSOVCRDSQ-OAHLLOKOSA-N 486.375 4.010 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 11614740 OXEQUSCZNZYAFB-XMMPIXPASA-N 494.588 4.404 0 40 JIAB CCc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)[C@H]2CCS(=O)(=O)C2)cc1 11914665 NPYSVFANJQEVIJ-FQEVSTJZSA-N 458.967 4.387 0 40 JIAB COc1cccc(-c2nc(Cn3nnc(C(=O)Nc4cccc(C)c4C)c3C)c(C)o2)c1OC 12415503 PAYJATLDNAQPHE-UHFFFAOYSA-N 461.522 4.485 0 40 JIAB CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 12528775 QRJQMXHTAFYILD-FKOJCRHBSA-N 476.617 4.151 0 40 JIAB CCCOc1ccc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)OC)cc1OC 12554154 TXFMLNLTRJUVCM-JOCHJYFZSA-N 456.564 4.375 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NCCSCc3ccsc3)c2)cc1 12557279 OXWJITRYYIXXSM-UHFFFAOYSA-N 462.618 4.221 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1CCc1ccc(Cl)cc1 12569394 CCOSYPJRFANVID-HHHXNRCGSA-N 491.975 4.414 0 40 JIAB CC(C)c1ccc(-n2c(-c3ccccc3)cnc2SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1 12603905 OKMJAWNEKBNUSC-RUZDIDTESA-N 483.659 4.448 0 40 JIAB Brc1ccc(-c2csc3ncnc(N4CCN(C[C@@H]5CCCO5)CC4)c23)cc1 12818971 WJXKYQMDRRBION-KRWDZBQOSA-N 459.413 4.422 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)c4nc(-c5ccc(Cl)cc5)oc4C)CC3)n2)cc1 12868662 JLJRUVLEVDZPLM-UHFFFAOYSA-N 493.951 4.320 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC[C@H]2C(=O)Nc3ccccc32)cc1OC 12973690 KJFBYADIRWVTEA-OAQYLSRUSA-N 482.540 4.412 0 40 JIAB COc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)c(OC)c1 13072933 UZELJQIFQGVZMG-UHFFFAOYSA-N 474.966 4.430 0 40 JIAB O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)c(S(=O)(=O)NCc2cccnc2)c1 13110172 GGGCYZYLQYFLCR-UHFFFAOYSA-N 474.026 4.160 0 40 JIAB CCCCn1c(S[C@@H](C(=O)NC(=O)NC)c2ccccc2)nnc1-c1ccc(OC)cc1 13147890 JDKKQTIYHSQYKG-LJQANCHMSA-N 453.568 4.043 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cccs1)Cc1cc2cccc(C)c2[nH]c1=O 13495739 PWKVOKHXKAYGPD-RBBKRZOGSA-N 478.622 4.217 0 40 JIAB Clc1ccccc1[C@H](c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1 13505117 GCEJDYBENVRSKA-JOCHJYFZSA-N 492.008 4.489 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccncc2)N2CC=C(c3ccc(F)cc3)CC2)cc1 13561819 AJQDAXAUCJWRHU-RUZDIDTESA-N 456.525 4.143 0 40 JIAB CC(C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCc1ccc(Cl)cc1 13576640 ZSTBMEDZPPNSAI-ROKPMTFOSA-N 486.037 4.146 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC[C@@H](C)C2)S(=O)(=O)c2ccc(Cl)cc2)cc1 13676314 HIINXUROWXPQSO-QGZVFWFLSA-N 450.988 4.193 0 40 JIAB O=C1c2ccccc2C(=O)N1CCCCCc1nn2c(-c3cncc(Br)c3)nnc2s1 13690355 RMOKSAUXQDDWEH-UHFFFAOYSA-N 497.378 4.019 0 40 JIAB COc1ccc(C)cc1-n1c(=O)c2ccccc2n2c(SC[C@@H](O)c3ccccc3)nnc12 14060712 AYCJCTWRPGHAKY-OAQYLSRUSA-N 458.543 4.176 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2)c2ccc(F)cc2)cc1 14155681 FJGXAOKZIXWWCH-GOSISDBHSA-N 456.539 4.297 0 40 JIAB COc1ccc(OCCNC(=O)C[C@@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 15615452 QYTVFLXHCRGKQC-HSZRJFAPSA-N 452.938 4.405 0 40 JIAB CCOC(=O)Nc1ccc2c(COC(=O)C3CCN(C(=O)c4cccs4)CC3)cc(=O)oc2c1 17134421 OXJJQAUGFDSZFL-UHFFFAOYSA-N 484.530 4.019 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1 19222087 CVHSXRWBPJQSDD-SANMLTNESA-N 462.557 4.019 0 40 JIAB CCCCn1nnnc1COC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 19296626 USAXMJKBWRBYLU-UHFFFAOYSA-N 483.638 4.007 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19499573 BWPHTLZTLRYELH-XMMPIXPASA-N 489.599 4.019 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)cc1 19820646 NNLGQLDBMLPYNK-ZEQRLZLVSA-N 455.514 4.100 0 40 JIAB COc1ccc([C@@H](CC(=O)Nc2ccc(F)cc2F)N(C)S(=O)(=O)c2ccccc2)cc1 19936001 ZZQNWUCYYWTPIH-JOCHJYFZSA-N 460.502 4.364 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc(F)c(F)c1F 20020719 OYWUFNSFVQKPFU-UHFFFAOYSA-N 454.401 4.061 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sc(C(=O)OC)cc3c2)c(Cl)c1 20022960 JQJIKGIQPHWVJR-UHFFFAOYSA-N 496.994 4.047 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1)c1ccc(OC)cc1 20107492 DWUDELRVNAHMJN-JOCHJYFZSA-N 483.005 4.297 0 40 JIAB Cc1cccc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3Cl)c(=O)[nH]c12 20109170 XDYSIFMZGZFLAA-UHFFFAOYSA-N 468.985 4.246 0 40 JIAB C[C@@H]1c2nc(-c3ccsc3)sc2C[C@]2(C)CC[C@H]([C@H](C)C(=O)N3CCN(C)CC3)[C@H](O)[C@@H]12 20504536 LDJKVVLRRCECGC-YMHIOETBSA-N 473.708 4.335 0 40 JIAB biogenic,in-vitro CC1CCN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)CC1 21140104 ZQNOJYKGZFWDDI-QZTJIDSGSA-N 453.612 4.345 0 40 JIAB COc1ccc(OC)c(COC(=O)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 21830008 JHWUDIUIVMPZJK-UHFFFAOYSA-N 451.441 4.318 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(F)c(F)c2F)cc1 22233858 LDNFFFUGNSMHJN-UHFFFAOYSA-N 482.455 4.227 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1ccc(C)cc1 22277191 MRPFCMIPHFDVCG-UHFFFAOYSA-N 450.988 4.301 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccc(F)cc1 22536722 ONIBRSPAYGEZSW-QZTJIDSGSA-N 456.539 4.121 0 40 JIAB O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 22917452 BIROMTWNCZOLST-UHFFFAOYSA-N 462.981 4.349 0 40 JIAB O=c1c2c(-c3cccs3)csc2nc(CN2CCOCC2)n1CCCOc1ccccc1 23968110 TVIBMZMPVYYKIV-UHFFFAOYSA-N 467.616 4.488 0 40 JIAB O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc(OC(F)(F)F)cc1 24346120 XCOXJNQGIDPDSH-UHFFFAOYSA-N 452.458 4.371 0 40 JIAB O[C@H](CNc1nc(CSc2ccc(Cl)cc2)nc2sc3c(c12)CCC3)CN1CCOCC1 25371789 NTUJABAGTSEIDR-MRXNPFEDSA-N 491.082 4.231 0 40 JIAB CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 28437351 POFSBQXOTNFASQ-NRFANRHFSA-N 454.530 4.139 0 40 JIAB CCc1ccc(-c2noc(CCC(=O)NCC[C@@](O)(c3ccc(C)o3)C(F)(F)F)n2)cc1 31571278 GGQFMYJLYGXITD-OAQYLSRUSA-N 451.445 4.089 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2C)CC1=O 31903542 MXABBADALZUUCY-LEWJYISDSA-N 471.557 4.314 0 40 JIAB CC(C)(C)c1ccc(CN(C[C@@H](O)COc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 32593445 BCMYMRLPZJCJOQ-FGZHOGPDSA-N 466.043 4.067 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4cc(C)ccc4n3)cc2)cc1 33068196 BBQPGSCNJPAIIW-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc2ccc(C(=O)Nc3cccc(F)c3)cn12 33284423 WEYMJZDOHSUMAK-UHFFFAOYSA-N 453.474 4.299 0 40 JIAB O=S(=O)(O)c1ccc(C2=CC=N[C@H]3c4nccc(-c5ccc(S(=O)(=O)O)cc5)c4C=C[C@@H]23)cc1 35193826 VACUGUURYBPMQW-JTHBVZDNSA-N 494.550 4.094 0 40 JIAB COc1ccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)NC3CCCCCC3)n2)cc1 35682968 KLRACCUMGZSTPP-FQEVSTJZSA-N 496.633 4.228 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@H]4C[C@H]([C@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(O)cc6)[C@H]45)[C@@H]3C2=O)cc1 35877104 PPUFKTPRGYIQNU-NUNROCCHSA-N 490.606 4.128 0 40 JIAB C=Cc1ccc(Cn2nc3n(CC(C)C)c(=O)c4ccc(C(=O)NC5CCCCC5)cc4n3c2=O)cc1 45943575 SLQLOOZBFNUOLG-UHFFFAOYSA-N 499.615 4.221 0 40 JIAB Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)Nc3c(C)cccc3Cl)c2=O)c1 57492348 CULKTMDNGSQCNE-UHFFFAOYSA-N 453.951 4.431 0 40 JIAB CC(C)(C)OC(=O)NCC1CCN(CCS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 58163367 IQYQZHTWYASPKI-UHFFFAOYSA-N 451.416 4.004 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 58833769 DUTJQVDRCLBPOC-NLZIUFDSSA-N 456.592 4.389 0 40 JIAB CCc1noc(CCCC(=O)O[C@H](c2ccccc2)[C@@H](C)N(C)S(=O)(=O)c2cccs2)n1 62564163 QMDKWSTWZYUJNX-ZHRRBRCNSA-N 477.608 4.010 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C)cc3)n(CCc3ccccc3)c(=O)c21 64817066 HAZKRPKLVQQKBB-UHFFFAOYSA-N 461.591 4.203 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3ccc(C)cc3)c(=O)c21 64817130 DKPQDHGSZUCWFZ-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2cc(-c3nc(-c4cccc(C)c4)no3)ccc2=O)cc1Cl 67289542 UPRNVPCSTRCXIU-UHFFFAOYSA-N 480.908 4.183 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c2cnn(Cc3cccs3)c2n1 72260209 POMKPTYQMKJOMV-KRWDZBQOSA-N 475.574 4.011 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3ccccc3-c3ccccc3)CC2)cc1C 89643267 DIBXKFOZCQSZLT-JOCHJYFZSA-N 477.630 4.304 0 40 JIAB Cc1ccc(N2C(=O)C[C@@H](N(Cc3c(C)nn(C)c3C)C(=S)Nc3ccc(C)cc3C)C2=O)cc1 96288450 LEWXJLUXTAVEFB-XMMPIXPASA-N 489.645 4.493 0 40 JIAB COC1(OC)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)[C@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 102689787 AFGWTDJJLINUPY-ZWUPXRALSA-N 485.578 4.415 0 40 JIAB COc1ccc(OC)c(NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)c1 107699938 AEKXJXCWNVKFQB-UHFFFAOYSA-N 470.547 4.139 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)Nc1ccc(Br)cc1Cl 143074834 PZSCWLRVPYTSJN-LLVKDONJSA-N 486.149 4.291 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 222998406 SYFCCVVFESZQRF-GOSISDBHSA-N 494.975 4.354 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1 223033808 OJULHURDGNKIBI-CQSZACIVSA-N 453.764 4.035 0 40 JIAB COCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223135103 WPOKVBKLXXREEU-VWLOTQADSA-N 464.993 4.285 0 40 JIAB CC(=O)N(Cc1ccc(Cl)cc1)[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1 223406479 HEPDLFNAPVQCFK-DEOSSOPVSA-N 450.922 4.475 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3Cl)CC2)cc1Cl 224160780 GHPFPEWGWXFFAG-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 224355083 GTWMDAIOZIDXAO-QGZVFWFLSA-N 483.055 4.190 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224510814 HCIHMSQZBVEZDL-QFIPXVFZSA-N 498.476 4.450 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(CC)cc1Br 224582974 CYIXIGNMZYNUEW-NRFANRHFSA-N 491.426 4.342 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 224730886 BPHGOHIBUJWDQS-QHCPKHFHSA-N 498.023 4.296 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)c1 225709719 MSZLPRHQCDUEPZ-SFHVURJKSA-N 461.400 4.326 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(SCC(C)C)s2)cc1S(=O)(=O)N1CCCCC1 225877562 LJUSRYNUVKRDPP-UHFFFAOYSA-N 454.643 4.022 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(F)cc2)Cc2ccccc2)cc1 226064867 LGWYJJJFXBEJFD-UHFFFAOYSA-N 456.539 4.078 0 40 JIAB NC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)C2(c3ccccc3)CCOCC2)C1 257233583 GPUPFRXJGXWMHO-LJAQVGFWSA-N 468.597 4.349 0 40 JIAB O=C(CN1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1)Nc1nc2ccc(F)cc2s1 257261686 LIKHIXWFENYAAB-XUZZJYLKSA-N 455.555 4.214 0 40 JIAB CC(C)(O)[C@@H]1CC[C@](C)([C@H]2CC3(CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)CO2)O1 257310513 UFJFHCJTFGTUHE-NNMXDRDESA-N 455.517 4.425 0 40 JIAB Cc1cc(CN2CCC3(CC2)C[C@@H](Cc2ccccc2)N(CC(C)C)C3=O)cc(C(=O)O)c1O 257329436 XJZMRALTSPVCKP-HSZRJFAPSA-N 464.606 4.481 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl 408527569 DYQJYHBAJGCYFY-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB COc1ccc(CCNC(=O)c2cc3c(N4CCCC4)nc(SC)nc3s2)cc1OC 408636224 MEUJLCZWAUWIKN-UHFFFAOYSA-N 458.609 4.003 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CC=C(C)C[C@@H]4C3=O)cc2)CC1=O 408640298 IRFUSVAZWJAIIN-OIBXWCBGSA-N 472.541 4.053 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2)cc1 409057217 JERLHFITLGKBJJ-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB Cc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)C(C)C)cc1 409173810 KLQVPTLLAUTEPV-GCJKJVERSA-N 465.623 4.220 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)cc1OCc1ccccc1Cl 409190508 OZFFYFCKGXGTDR-VIZOYTHASA-N 451.704 4.213 0 40 JIAB CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc(Br)ccc1O 409412248 CASOVIJWCAGRCY-DOMZBBRYSA-N 453.406 4.220 0 40 JIAB COCCN1CCCCN(C(=O)Cc2csc(C)n2)[C@@H](CC(C)C)COc2ccccc2C1=O 643583989 HGUIGCVXNWJILK-QFIPXVFZSA-N 487.666 4.199 0 40 JIAB CN1CCCCCCCN(C(=O)c2cnccn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643584971 YQWRFOGBZPAAPX-VWNXMTODSA-N 450.583 4.345 0 40 JIAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)c4c(F)cccc4F)CC[C@H]2CC(=O)N3)cn1 1534646198 DIDBLPFSQNOQJK-ROUUACIJSA-N 480.515 4.255 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1 899865 JPGCKLLIQSSYMP-FQEVSTJZSA-N 455.559 4.248 0 40 JIAB C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2ccc(Br)cc2)n1C 916600 OBFMGMUFWIONEY-KBPBESRZSA-N 453.406 4.038 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)c1 1339350 LWDPJJVQAYJOQO-VWLOTQADSA-N 469.501 4.017 0 40 JIAB Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1Cc1ccccc1Cl 2646643 HVMKOHQVRXJQIX-UHFFFAOYSA-N 453.955 4.463 0 40 JIAB CCNC(=S)N(Cc1ccc(Cl)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 2746780 FOHUZUPXFUMXIZ-QGZVFWFLSA-N 480.815 4.131 0 40 JIAB CCc1cccc(CC)c1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3214283 KZJAKXNTNDSIAH-UHFFFAOYSA-N 492.597 4.358 0 40 JIAB COc1ccc(NC(=O)CN2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2cc(OC)ccc2OC)cc1 4301806 YTHDCUCOECLFQM-RZFJZAQRSA-N 454.567 4.019 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)Nc1ccc(OC)cc1 6078322 AJRIVOMZWNZBJK-UHFFFAOYSA-N 452.624 4.386 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CSc3ncnc4sccc34)c2)cc1 8725708 KROZDVHTNLYGNC-UHFFFAOYSA-N 486.600 4.232 0 40 JIAB C[C@]12C(=O)N(C[C@@H]3CCCO3)CC(=O)N1C[C@@H](c1ccc(Cl)cc1)c1c2[nH]c2ccccc12 8789060 XYXJTNSYGYMHIB-GCOVDLRRSA-N 463.965 4.032 0 40 JIAB biogenic COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCC(C)C)cc1Cl 9238729 ZXIBYSAJXPJXOC-OALUTQOASA-N 457.987 4.138 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)N(C)CCCc1ccc(OC)c(OC)c1 9314440 FPAFMISMAUWELZ-UHFFFAOYSA-N 472.401 4.118 0 40 JIAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2 9379360 JFZDOUZUIJHWSB-CQSZACIVSA-N 471.970 4.369 0 40 JIAB CCn1c2ccccc2c2nnc(SCC(=O)NC3=NN=C(c4ccc(C)cc4)CS3)nc21 9408691 AMRLMECASOZEGO-UHFFFAOYSA-N 475.603 4.023 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)N1CC=C(c2ccccc2)CC1 9462269 YGTMZSDAOLTOCM-UHFFFAOYSA-N 474.582 4.376 0 40 JIAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCc4c(F)cccc4Cl)nn23)cc1 9578525 IVUJOQQRILGKTA-UHFFFAOYSA-N 455.946 4.490 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc(-c2nnc3n2CCCCC3)c1 9996038 XEZXJOVOUIQEIK-UHFFFAOYSA-N 493.633 4.027 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 10000373 WBAHSTQLXUXIKK-VIZOYTHASA-N 452.532 4.465 0 40 JIAB COCCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1Br 10133054 FMNXDIVMYDEBPL-UHFFFAOYSA-N 475.412 4.317 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2c(C)c(C)ccc2s1 12140895 KDHXNXZVQRGEJF-UHFFFAOYSA-N 488.679 4.152 0 40 JIAB CCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341898 ZRZQHQKASXMDBX-NRFANRHFSA-N 479.606 4.323 0 40 JIAB COc1ccc(C(=O)CSc2nc3cc(C(=O)NC(C)C)ccc3c(=O)n2CC(C)C)cc1OC 12415071 FYRIGLKTTUMVIT-UHFFFAOYSA-N 497.617 4.183 0 40 JIAB CN(Cc1nc2ccccc2s1)C(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1 12516162 SKGZMROSALIIRL-UHFFFAOYSA-N 498.674 4.343 0 40 JIAB COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OCc1ccccc1 12556606 LUKAMZAFVNHJNN-UHFFFAOYSA-N 471.513 4.500 0 40 JIAB CN(Cc1ccccc1Br)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 12591213 UVGLWWRUKOHYFD-UHFFFAOYSA-N 476.396 4.203 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)o2)cs1 12619810 FMQRDOOPBZQDAN-UHFFFAOYSA-N 464.473 4.034 0 40 JIAB CCc1ccc(C(=O)COC(=O)COc2ccc(N(CC)S(=O)(=O)c3ccccc3)cc2)cc1 12623541 VCJARAVBBKVCIS-UHFFFAOYSA-N 481.570 4.269 0 40 JIAB COc1cc(Br)c(CC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1OC 12627483 GLRLAMKQYYOQSG-HXUWFJFHSA-N 478.774 4.302 0 40 JIAB Cc1cc(C)cc(Oc2coc3cc(OC[C@@H](O)CN4C[C@H](C)O[C@H](C)C4)ccc3c2=O)c1 12635934 HWWPDKXFKAZFQL-ZCNNSNEGSA-N 453.535 4.051 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=O)c2ccccc2F)cc1 12645561 HADAKEKVZQBAAS-UHFFFAOYSA-N 460.461 4.247 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)CC1 12733662 GAOUQOYIPOHYMS-UHFFFAOYSA-N 466.434 4.252 0 40 JIAB O=C(CN1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1)N1CCCC1 12805582 FTBXMLBYHYRJSG-UHFFFAOYSA-N 484.629 4.165 0 40 JIAB Cc1c(Cl)cccc1Nc1nn(CN(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c(=S)s1 12823129 FKEAHUJCQIDPJR-CQSZACIVSA-N 461.078 4.482 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)CNC(=O)c1sc2ccccc2c1Cl 12893792 ZWTCYOYEBZOGGX-UHFFFAOYSA-N 494.798 4.144 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ncc(-c4ccccc4)o3)C2=O)cc1 13097453 JZDJTRWCVFUVCZ-UHFFFAOYSA-N 469.497 4.354 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506193 MKOHYSPZCOZXTO-AREMUKBSSA-N 489.641 4.349 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1OCc1cccc(C(=O)O)c1 14009760 GLHJDSBJXGURIT-FYJGNVAPSA-N 476.460 4.204 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)COc2ccc(Cl)cc2)c2cccs2)cc1 15780769 DUSWPMXYGWCDNS-HXUWFJFHSA-N 465.980 4.120 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 16692622 YUIZRURYZTWNCD-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1ccc(-c2noc(-c3sccc3S(=O)(=O)N(C)c3ccccc3)n2)cc1OC 16846401 YBMQVXUTYGTKKR-UHFFFAOYSA-N 457.533 4.307 0 40 JIAB COc1cc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 18046897 MCLUSCOJDLOQOY-FKBYEOEOSA-N 450.878 4.105 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 20014908 OSOCMRVPNMGBBI-IBGZPJMESA-N 498.601 4.094 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1 20017728 KBFYPYSWPWEBBS-LBPRGKRZSA-N 478.439 4.032 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1ccccc1C(=O)O)S(=O)(=O)c1ccccc1 20234481 WSXWMVFCAZGHEG-UHFFFAOYSA-N 458.923 4.181 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(C)c(C)c3)/c(=N/NS(=O)(=O)c3ccccc3)oc12 20323697 JLDPQAALXXVLIL-RFBIWTDZSA-N 477.542 4.105 0 40 JIAB CCOc1ccc(NC(=O)CSc2nc(O)c3c(n2)CCN(Cc2ccc(F)cc2)C3)cc1 20467785 GHEJBLYMVKSZAX-UHFFFAOYSA-N 468.554 4.009 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2nnn3c2nc(NCCCOC(C)C)c2sccc23)c1 20516454 LTKDVLXGZKNGSL-UHFFFAOYSA-N 459.597 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)cc1Cl 22248357 VWNNOKBQCZIYOV-QFIPXVFZSA-N 490.984 4.084 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CC[C@@H](C)Sc4ccccc43)C2=O)cc1 22495803 JYGHVPIFTXOOOY-CRICUBBOSA-N 451.592 4.495 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc2c3ccccc3c(-c3ccccc3)nn12 22764141 AEXQNAQMAOOQFF-UHFFFAOYSA-N 469.526 4.462 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cc3ccccc3)CC2)c1C 22799979 XFXUATAVCCIVTO-UHFFFAOYSA-N 470.617 4.089 0 40 JIAB CC(C)Cn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nc2ccc(Cl)cc2c1=O 23200394 JLAYGEYEMBJZDZ-IBGZPJMESA-N 457.983 4.438 0 40 JIAB CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c(OCc2ccccc2)c(OC)c1 27527394 FAIWWBPNLQBNGX-IBGZPJMESA-N 475.339 4.228 0 40 JIAB O=C(Nc1cccc(Cl)c1N1CCOCC1)c1nc(NCc2ccccc2)ncc1Cl 32932275 XRFMEUGLTBKFGR-UHFFFAOYSA-N 458.349 4.484 0 40 JIAB COc1ccc(-n2nnc(C(=O)NCc3ccccc3C(F)(F)F)c2-c2cccnc2)cc1 38487710 AMAVKTKLBMJVOE-UHFFFAOYSA-N 453.424 4.287 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 39986519 NQMMLPRSYIJLTL-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB CCN1CCC[C@@H]1CNC(=S)Nc1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1C 40051263 FBVWDCMDDXQTLX-GOSISDBHSA-N 467.060 4.220 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2CC)cc1 46027656 XYYJHBCSYRWBAM-UHFFFAOYSA-N 467.591 4.088 0 40 JIAB O=c1c2sccc2n(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c(=O)n1Cc1ccccc1 48985927 BJPIMRGGBYKODD-UHFFFAOYSA-N 484.459 4.390 0 40 JIAB C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCN(CC)CC)CC[C@]4(C)[C@@H]3CC[C@]21C 51347581 DVOZSEJSZPBEPC-NJKACIKHSA-N 483.697 4.144 0 40 JIAB Cc1ccc(C)c(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)c1 67218271 PLXJPEQLNVGBCA-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB O=C(CN1N=C(C(=O)Nc2ccc(F)cc2)CCC1=O)Nc1ccc(Oc2ccccc2)cc1 67336780 KHNBMSLOWTWRLI-UHFFFAOYSA-N 460.465 4.174 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2ccc(O)c(OC)c2)cc1 85875555 XMHDDNVFRFTCAV-MRXNPFEDSA-N 460.438 4.329 0 40 JIAB biogenic COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@H]2C(=O)Nc2ccccc2)cc(OC)c1O 96116299 GOXMGLBPVCMPPD-GBXCKJPGSA-N 459.454 4.047 0 40 JIAB biogenic CSc1ccc(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(C)cc3)C4)CC2)cc1 97943820 LMBBYXXKGRVHDW-HSZRJFAPSA-N 491.617 4.071 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(C(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 101309817 AKLLQNNQSJXFRE-OMJMRFRJSA-N 459.930 4.038 0 40 JIAB Cc1ccc(Cl)c(NC(=O)[C@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 113480557 HGDZCSYBRDHDCX-JYJNAYRXSA-N 462.040 4.275 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccc(C)cc2C)cc1NC(=O)CSc1nnc(C)s1 215687405 NHGDWTQJPURJDW-UHFFFAOYSA-N 485.587 4.242 0 40 JIAB C[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc2c(c1)CCC2 223186318 GIQRYPROEWJDKF-LJQANCHMSA-N 492.597 4.019 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N[C@H](C)c1cc(C)c(C)cc1C 223498780 BENULPRFLGBHGE-HXUWFJFHSA-N 458.624 4.215 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2nc(-c3ccccc3Cl)no2)c1 223895997 OFPSOKBTBISJHZ-MOSHPQCFSA-N 462.893 4.379 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 223900825 MLGTXUITLCKMAI-UHFFFAOYSA-N 470.566 4.169 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(F)cccc1Cl 224011492 GJXFJLGWMNHTNS-HNNXBMFYSA-N 452.979 4.274 0 40 JIAB CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224275249 FZVLKGDIWODSSQ-SFHVURJKSA-N 458.986 4.233 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1cc(OC)cc(OC)c1 224426230 MBALSYLHPFQZEI-NRFANRHFSA-N 483.392 4.333 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1cccc2ccccc12 224682483 ZPLNMAYRQMQSLE-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCN(c4ccccc4)CC3)n2)cc1 225942935 WCOQTCVKRYXXAH-UHFFFAOYSA-N 487.677 4.198 0 40 JIAB O=C(N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1)C1(Cc2ccccc2F)CCOCC1 257267583 MHYGYCPJMPULQI-QFIPXVFZSA-N 462.565 4.431 0 40 JIAB Cc1ccc(Oc2nccnc2C2CCN(C(=O)c3ccnc(-c4cnn(C)c4)c3)CC2)cc1 257268469 MLUVXPKUZBPAKT-UHFFFAOYSA-N 454.534 4.393 0 40 JIAB C[C@@H]1CC[C@@H](CNC(=O)c2ccc(C(=O)O)cc2)[C@](C)(O)C[C@H](c2ccccc2)C[C@@H](O)C1 257274697 NMEXWSDSEMAOJE-AHEKCWSHSA-N 453.579 4.227 0 40 JIAB CC(=O)N1CCC[C@@H](Cc2nccnc2C(=O)N2C[C@H]3CCC[C@H](Cc4ccccc4)[C@H]3C2)C1 257283651 OZFPDPSSFRYJOM-ZYQDXHPFSA-N 460.622 4.009 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 260712667 JRXIZXXQWDEBFD-OALUTQOASA-N 496.681 4.207 0 40 JIAB CCc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1 408543559 FGEAYGVFQUACKE-UHFFFAOYSA-N 472.632 4.395 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c1 408631054 ZKSNBQYQGDRPJH-OAQYLSRUSA-N 466.603 4.336 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccc(Cl)cc1Cl 408655586 HQYIPCMRQNSISB-BMHXQBNDSA-N 487.339 4.324 0 40 JIAB Cc1ccc(N(CCCC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)cc1 408694139 CMNPMQISGDNEDX-UHFFFAOYSA-N 473.035 4.383 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)CCc2ccccc2)CC1 408701350 WOMGNYPMQJMNRY-HXUWFJFHSA-N 472.651 4.357 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1 408906878 JUHGNUXXKCOLET-UHFFFAOYSA-N 484.021 4.269 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)cc2C)C1=O 409182176 IRRILHJCXUXKSE-KEBDBYFISA-N 456.520 4.004 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)NCc2ccccc2)n1C 409340733 AREQPUXVHZYISK-ZDUSSCGKSA-N 478.405 4.021 0 40 JIAB Cc1csc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)n1 409356147 FFYIWVFWDPPLRR-SNVBAGLBSA-N 485.422 4.109 0 40 JIAB Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 409360480 QJKCNMODYNLVIR-UHFFFAOYSA-N 484.796 4.436 0 40 JIAB COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Br)c1OCc1cccc2ccccc12 409370451 RCAMSIBSOQGKSX-LJQANCHMSA-N 479.334 4.366 0 40 JIAB CC(=O)N1CCN(C(=O)C2(c3cccc(F)c3)CCCC2)C[C@H](Cc2cnc3[nH]ccc3c2)C1 585261986 GYSGJYQNPRHUGJ-OAQYLSRUSA-N 462.569 4.063 0 40 JIAB O=C(c1cc2cc(Cl)ccc2o1)N1CCO[C@]2(CCCCc3ccccc3OCCNC2=O)C1 643554845 MRZAHUYNJNSDTE-AREMUKBSSA-N 482.964 4.219 0 40 JIAB CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4ccncc4)c4ccc(OC)cc4)ccc1c23 628556 DFBIMODMIYPVEE-UHFFFAOYSA-N 487.537 4.259 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(I)c2)nnc1-c1ccccc1 870538 WANWZNMOVAQPQK-UHFFFAOYSA-N 464.332 4.300 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nnc2-c2cccnc2)cc1 875804 KISSJWRRXJGQJB-UHFFFAOYSA-N 459.531 4.271 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccc(C)cc2)s1 878090 VTLIKWPLMRDOSO-UHFFFAOYSA-N 450.593 4.311 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2cccs2)Cc2cc3cc(C)ccc3[nH]c2=O)cc1 925828 QQMVDVKCACLYQS-UHFFFAOYSA-N 486.601 4.144 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(OC)cc3)C3CCCC3)cc2c1 926039 MVGQUJDCUODLRN-UHFFFAOYSA-N 472.593 4.079 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)nnc1-c1ccncc1 1342425 MSQZMKZQMBSRIL-UHFFFAOYSA-N 458.547 4.343 0 40 JIAB O=S1(=O)Oc2c(Cl)cc(Cl)cc2S(=O)(=O)Oc2c(Cl)cc(Cl)cc21 1733370 LPCALGORIONHLV-UHFFFAOYSA-N 450.104 4.149 0 40 JIAB COC(=O)[C@](NNc1ccc(C)c(C)c1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 2050378 HWBRCQNGJNKPQS-GOSISDBHSA-N 464.271 4.388 0 40 JIAB COc1cccc([C@H]2C3=C(N=c4s/c(=C\c5cccs5)c(=O)n42)c2ccccc2CC3)c1OC 2178522 JMAKJOOKOWISIF-DLBLZJNESA-N 486.618 4.397 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccccc3F)n2-c2ccccc2)c2ccccc2N1 2627632 NWNDHVOGURDQHF-UHFFFAOYSA-N 459.506 4.151 0 40 JIAB CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)s1 2648860 AJVBSYYKSZSMCW-SFHVURJKSA-N 497.602 4.066 0 40 JIAB COc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C)cc1S(=O)(=O)N1CCCCCC1 3221124 SDLPCGJGNAMPNU-UHFFFAOYSA-N 494.997 4.017 0 40 JIAB O=C(COC(=O)c1ccccc1Br)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3246664 KRSPVQRBNAGSCK-UHFFFAOYSA-N 487.272 4.100 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 3347208 IHQLSGIMYLSXPI-UHFFFAOYSA-N 457.865 4.382 0 40 JIAB O=C(/C=C/c1ccc(OC(F)F)cc1)NCCN1C(=O)S/C(=C/c2cccs2)C1=O 3354118 ZZWCVRDVLONBCQ-UEVSEEOOSA-N 450.488 4.215 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc(C(C)=O)c1C 3370796 PWUNVJYZKIGHBD-UHFFFAOYSA-N 493.537 4.462 0 40 JIAB CCOc1ccc(C2=N/C(=C/c3cc(Br)c(OC(C)=O)c(OC)c3)C(=O)O2)cc1 3373234 JXEDJVJJGHZILS-LICLKQGHSA-N 460.280 4.126 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccccc4OC)nnc23)cc1 3552611 WZDDFOJOPKJHCJ-UHFFFAOYSA-N 485.569 4.335 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 6196628 HNQSIUBLOULILU-FQEVSTJZSA-N 478.662 4.460 0 40 JIAB Cc1cc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)c(=O)[nH]c2cc1C 6321364 YPGNGNXUFSKVET-XMMPIXPASA-N 460.557 4.140 0 40 JIAB CCOc1ccccc1NC(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1 8582856 DOSIRIXVKFAYNZ-LJQANCHMSA-N 487.564 4.094 0 40 JIAB COc1ccc(-c2nc(SCC(=O)NC[C@H]3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1OC 8594978 MZTRPLOJNNBBDU-LJQANCHMSA-N 467.591 4.457 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O 8687123 CNWSMCUOMUHUNS-UYRXBGFRSA-N 459.955 4.055 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc3ccccc3c2)cc1)c1cccnc1 8706839 SWIBLPHBVLQTDW-LJQANCHMSA-N 475.570 4.316 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)CC1 8770893 SAZBKPOBNMTDMU-UHFFFAOYSA-N 465.579 4.375 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)CC1 8897450 XLMHCLZPJGGJFC-UHFFFAOYSA-N 488.613 4.061 0 40 JIAB O=C(Nc1cccc(Cl)c1)c1nc(S(=O)(=O)Cc2ccc(F)cc2)ncc1Br 8916545 HTQDFBBQMVTTMU-UHFFFAOYSA-N 484.734 4.258 0 40 JIAB COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3cc(Cl)ccc3C(=O)O)cc2C1=O 9144659 KMNGVXDQRWMTTB-UHFFFAOYSA-N 450.834 4.100 0 40 JIAB CC[C@H](c1nnc(S[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C 9375397 ONTALKDFBTUNQL-HTAPYJJXSA-N 480.638 4.417 0 40 JIAB O=C(Cc1cccc2ccccc12)Nc1c2c(nn1-c1ccc(Cl)cc1)CS(=O)(=O)C2 9391541 NSCKNNLOHOVGRX-UHFFFAOYSA-N 451.935 4.289 0 40 JIAB CCOC(=O)C1=C(N)Oc2cc(C)n(CCc3ccccc3)c(=O)c2[C@@H]1c1cccc(Cl)c1 9461828 KLEMVBHYQIBLNO-NRFANRHFSA-N 464.949 4.311 0 40 JIAB COc1ccc(-c2nc(C)c(CCNC(=O)c3ccc(Br)o3)s2)cc1OC 9578780 XNYIOMJRXDLTTP-UHFFFAOYSA-N 451.342 4.464 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2CC(=O)Nc1ccc(C)c(C)c1 9705554 LOXRSKZQQJXYLW-UHFFFAOYSA-N 465.575 4.086 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1c(C(=O)N2CCOCC2)oc2ccccc12 9779212 HBTHKDVHRBLWQN-UHFFFAOYSA-N 484.508 4.154 0 40 JIAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9951040 LKQPGNXBAKIGEF-UHFFFAOYSA-N 488.975 4.427 0 40 JIAB C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2-c2ccccc2)C1 10090322 PHQIZJSHLHWMOW-HMFYCAOWSA-N 464.591 4.376 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 10691964 BOMDIJOAMVHQOB-UHFFFAOYSA-N 463.333 4.452 0 40 JIAB CCn1nnc2cc(C(=O)OCC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)ccc21 12214830 QJTITGSPGPVNCK-SFHVURJKSA-N 465.560 4.109 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)CC1 12554340 DCXFBUXDANBMQJ-UHFFFAOYSA-N 463.603 4.223 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)NCc1ccccc1Cl 12619374 JGPJHMOSLLGIRP-SDNWHVSQSA-N 452.963 4.421 0 40 JIAB COc1ccc([C@H](CNC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)N2CCCCC2)cc1 12687075 JUDAUVJXJJZPCF-QHCPKHFHSA-N 466.578 4.163 0 40 JIAB C[C@@H](Sc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 12778536 OBRHDIRDMADSHJ-CQSZACIVSA-N 469.426 4.353 0 40 JIAB Cc1cc(-c2cc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)c3cnn(C(C)C)c3n2)c(C)o1 12779990 IIHZPMKUICALMN-UHFFFAOYSA-N 470.533 4.398 0 40 JIAB O=S(=O)(c1ccccc1)N(C[C@H](O)COCc1ccccc1)c1nc2ccccc2s1 12890766 LJMQYKDASDTHFO-IBGZPJMESA-N 454.573 4.069 0 40 JIAB CCOc1ccc(-c2nc(NC(=O)CN3C(=O)N[C@](CC)(c4ccccc4)C3=O)sc2C)cc1 13072729 QWTGIWOUOCRFGV-RUZDIDTESA-N 478.574 4.313 0 40 JIAB Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 13114454 MEYRZOAGQLGEQU-UHFFFAOYSA-N 463.918 4.479 0 40 JIAB COCCCNC(=O)c1cc2cc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)ccc2s1 13584336 QMGGLIHKVLNWHN-UHFFFAOYSA-N 467.012 4.287 0 40 JIAB CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 14009323 VBQANRCSMPSNHY-YVLHZVERSA-N 492.313 4.100 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)cc12 14200060 VBOVQIXTQJBKOD-LJQANCHMSA-N 466.950 4.001 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 14224131 NNUKWBVPDGQQDT-UHFFFAOYSA-N 487.603 4.172 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)n2)cc1F 14247563 SYTGOYGPPWCDBR-KRWDZBQOSA-N 494.958 4.267 0 40 JIAB COc1ccc(Br)cc1C(=O)Nc1ccc(I)cc1F 14272887 WFPKMMZOIOXFSP-UHFFFAOYSA-N 450.045 4.454 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1Cc2cc(Cl)ccc2O1 15607784 VXQDHTGFPBVCOZ-QFIPXVFZSA-N 478.998 4.244 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1 19568086 WZNAAQXBIORJDY-HHHXNRCGSA-N 497.647 4.154 0 40 JIAB COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CN2CCN(Cc3ccccc3)CC2)cc1 19879257 DWZNXBNNLICOJR-SANMLTNESA-N 455.602 4.496 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccccc2Oc2ccccc2)Oc2ccc(Cl)cc21 20043984 QQTIKYKVUZXXDC-OAQYLSRUSA-N 458.923 4.298 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OC)cc23)C1 20381234 CRHMGHULBWIRKJ-SFHVURJKSA-N 468.575 4.164 0 40 JIAB COc1ccc(Cn2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3ccsc3c2=O)cc1 20561983 QHBWIHQFZHDBKJ-UHFFFAOYSA-N 493.610 4.341 0 40 JIAB COc1ccc(-c2c(-c3ccc(OCCN4C[C@@H](C)O[C@H](C)C4)cc3O)n[nH]c2C)cc1OC 20589471 WSJUCSXIMJRREC-IAGOWNOFSA-N 467.566 4.263 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4nsnc4c3)c2C(N)=O)C1 21595802 QCIHTILHENHICH-NSHDSACASA-N 473.649 4.130 0 40 JIAB CCOc1cc(CNc2nnnn2CC)cc(Br)c1OCc1ccccc1F 22111923 ZXVSGXPPNWPJOM-UHFFFAOYSA-N 450.312 4.184 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N2CCN([C@@H](C)c3nc4ccccc4s3)CC2)cc1C 22889921 DNDUYVRQNHTMOE-IBGZPJMESA-N 492.674 4.491 0 40 JIAB O=S(=O)(c1ccccc1)N(C[C@H](O)COc1cc(Cl)ccc1Cl)c1nccs1 24843941 JIHVDGPJNIKRDR-AWEZNQCLSA-N 459.376 4.085 0 40 JIAB NC(=O)CCn1c(SCc2csc(COc3ccc(Cl)cc3)n2)nnc1-c1ccco1 25246424 IFDVWYYUWDNAHA-UHFFFAOYSA-N 475.983 4.395 0 40 JIAB Cc1nn(Cc2ccc(C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)o2)c(C)c1Cl 27981167 CJARGIVOYZNQQI-UHFFFAOYSA-N 464.956 4.060 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(Br)cc2)c(Cl)c1 28208163 AZHDMLDLZCGZSM-UHFFFAOYSA-N 475.792 4.151 0 40 JIAB Cc1cc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1N1CCCC1=O 30864649 IETSGWLWZLRBNY-UHFFFAOYSA-N 489.641 4.218 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1 33937227 VECCMFGJZQYFIU-UKILVPOCSA-N 494.640 4.407 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)cc1 36579908 FOLJWMAWPITPCE-RUZDIDTESA-N 464.525 4.034 0 40 JIAB biogenic CCOC(=O)C[C@@H](c1ccccc1)C1CCN([C@H](C)C(=O)NCc2ccccc2OC)CC1 40139328 QDFRYGPFYNDKHG-YKSBVNFPSA-N 452.595 4.149 0 40 JIAB Cc1cccc(C)c1OCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)Oc3ccccc32)cc1 41157997 BBYAHRDSMUMAMU-IBGZPJMESA-N 466.559 4.297 0 40 JIAB CC[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 44884036 YTYWFCUNYQMPCM-SFHVURJKSA-N 462.984 4.440 0 40 JIAB CN1CCN(c2ccc(-c3noc([C@@H]4CCCN4Cc4ccc(C(F)(F)F)cc4)n3)cn2)CC1 49155147 PUOOBSCPEIABAH-FQEVSTJZSA-N 472.515 4.239 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1OC 67217658 DTHXHIGMKCVJNP-UHFFFAOYSA-N 489.525 4.473 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1cc(F)ccc1Cl 67219033 OYBAHWXZSJQPSQ-UHFFFAOYSA-N 499.289 4.298 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)Cc3cccc(C(F)(F)F)c3)C2=O)cc1 96551217 BLWUEDAUMZHOCY-LDADJPATSA-N 464.465 4.109 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)c2)cc1 102084189 BOGOVMWWRNKROX-CRNSPECLSA-N 484.552 4.309 0 40 JIAB O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](n4ncc(Nc5ccc6c(c5)OCO6)c(Cl)c4=O)(C3)C1)C2 217559800 JQRXHQDSRHDJNG-UQKRZCQESA-N 457.914 4.139 0 40 JIAB COc1ccc(CC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NCc2cccnc2)cc1OC 222808724 BJDXAOZYEQMBAU-SFHVURJKSA-N 481.980 4.028 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 222840533 GKHHLQBOTZOOEF-SANMLTNESA-N 492.641 4.323 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Nc3ccc(OC4CCCC4)cc3)s2)cc1 223119256 LSRUIKADQAMASW-UHFFFAOYSA-N 458.565 4.221 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCCN(C)C)o1 223245775 RFIGMAKVSCIAIJ-GOTSBHOMSA-N 464.591 4.272 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccc(OC)cc2)c1C 223418566 CBIIWPNLRJFSNC-BJKOFHAPSA-N 450.608 4.328 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1Cc1ccncc1 223519245 NXRKVOWXTZBOIF-RPWUZVMVSA-N 469.570 4.227 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](C)CC(C)(C)c3ccccc3)s2)c1 223652012 WUYAZSLZODDBRS-INIZCTEOSA-N 458.609 4.134 0 40 JIAB C[C@@H](NC(=O)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)c1ccc(S(C)(=O)=O)cc1 223867573 JBJXSHTXVYULBN-OAHLLOKOSA-N 493.006 4.035 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCc2ncc(-c3ccc(Br)cc3)o2)CC1 224880216 NQGYGIKWJLHDMV-UHFFFAOYSA-N 470.367 4.394 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 224887404 WWYPZYBEGFETIG-UHFFFAOYSA-N 456.364 4.009 0 40 JIAB C[C@@H]1CCCN(c2cc(Cl)nc(NC(=S)NCC3(c4ccccc4)CCOCC3)n2)C1 225994626 KTQXDAUSRPBPHC-QGZVFWFLSA-N 460.047 4.401 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)CCc3ccccc3)CC2)cc1Cl 408585557 ZQAKUIDCWFHZAR-SFHVURJKSA-N 479.042 4.277 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 408591385 LUYWKLQHHRXHDK-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB COc1cc(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)c(OC)cc1Cl 408616317 GENZHCRAWYPLPS-UHFFFAOYSA-N 467.758 4.069 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)cc3)CC2=O)cc1 408650399 BCXIIWUTFZCTIS-QOYWPIMFSA-N 474.557 4.133 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)c(C)cc1Br 408657925 QBRCFJQHUCDHTA-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 408661515 XFYCOKKYTPQWBX-PEELUZDISA-N 477.369 4.492 0 40 JIAB CCc1cccc(CC)c1N1C[C@@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)CC1=O 408664324 BQWFJBHKHUUQRE-KRWDZBQOSA-N 458.942 4.008 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(C(C)C)ccc2OC)C1 408701035 QJMMJYXDBWNTIP-IBGZPJMESA-N 460.596 4.175 0 40 JIAB CCOC(=O)C(Sc1nc2ccc(NC(=O)c3ccc(C)cc3)cc2s1)C(=O)OCC 408750861 SPUSPLCCCDPNFA-UHFFFAOYSA-N 458.561 4.444 0 40 JIAB CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409123520 GURINQQCEHDKSM-QZTJIDSGSA-N 451.596 4.067 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)cc1 409151304 GALGWSBCLNZBDZ-FQEVSTJZSA-N 491.975 4.069 0 40 JIAB Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc(C(=O)OC(C)C)c2)n1C 409342991 HDVCBZNMUNMMGT-UHFFFAOYSA-N 468.579 4.307 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2)n1C 409343635 IGXLZGVVYDAMHZ-UHFFFAOYSA-N 488.411 4.106 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 588106512 QICCPPFENQWYEW-IBGZPJMESA-N 487.535 4.332 0 40 JIAB O=C(NCc1nnnn1-c1ccccc1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 593448379 CJHREECMKLABRO-UHFFFAOYSA-N 481.438 4.255 0 40 JIAB COc1cccc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 643561303 DTZXWRUXTRQKEV-MHZLTWQESA-N 450.579 4.181 0 40 JIAB C[C@H]1CN(C(=O)CN2CCCCCCOc3ccccc3Oc3ncccc3C2)C[C@@H](C)O1 643576708 WPKHMHUOCWRVMB-OYRHEFFESA-N 453.583 4.265 0 40 JIAB Cn1cc(-c2ccc3c(c2)OCC[C@H]2CN(C(=O)Nc4cccs4)CC[C@H]2CC(=O)N3)cn1 1534646644 NUNREARMOYIXCE-ROUUACIJSA-N 465.579 4.430 0 40 JIAB Cc1sc(NC(=O)CN2CC[C@](C)(O)[C@@H](Oc3cccc(F)c3)C2)nc1-c1ccccc1 2037873635 VLLZUKIZYOZHPE-RDPSFJRHSA-N 455.555 4.100 0 40 JIAB Cc1cc(-c2nnc(SCC(=O)Nc3ccc(F)c(Cl)c3)n2-c2ccccc2)nn1C 652995 LIGSBNNFYWUYQM-UHFFFAOYSA-N 456.934 4.500 0 40 JIAB COC(=O)c1c(NC(=O)COc2ccccc2)sc(C(=O)Nc2ccc(OC)cc2)c1C 871223 KYYWRCLLHFIVQH-UHFFFAOYSA-N 454.504 4.122 0 40 JIAB COc1cc2cc(CN(C3CCCC3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1OC 918930 OPSKEYFJTTXEGG-UHFFFAOYSA-N 476.982 4.332 0 40 JIAB O=C(CSc1nnnn1-c1ccc2c(c1)OCCO2)N(C1CCCCC1)C1CCCCC1 932456 HHVPHPHFNWPEID-UHFFFAOYSA-N 457.600 4.020 0 40 JIAB O=C(c1ccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)cc1)N1CCc2ccccc2C1 1785832 UHBABSUJPADHDC-UHFFFAOYSA-N 485.971 4.359 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)N1CCCCCC1 2642504 HSZDMDQIHRHFTO-NRFANRHFSA-N 450.564 4.275 0 40 JIAB Cc1cc(C)n(CCc2nc3c4ccccc4nc(SCC(=O)Nc4ccccc4C)n3n2)n1 2969439 PCGUQTJLGVBWDZ-UHFFFAOYSA-N 471.590 4.373 0 40 JIAB COc1ccc(C(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)cc1 3248462 UDDVGSLCDZGFBP-DEOSSOPVSA-N 474.488 4.083 0 40 JIAB CN(C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)c1ccccc1 3313027 QKBHBJYTNOBGIU-DEOSSOPVSA-N 486.037 4.193 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)CSc1nn(-c2ccccc2)c(=S)s1 3407014 CBXBEWYXYDZXIK-UHFFFAOYSA-N 458.634 4.415 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)c3cc(C)ccc3C)c2)cc1 3466117 FEQUJWXBTWIPRT-UHFFFAOYSA-N 467.543 4.177 0 40 JIAB Cc1cccc2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 6443556 AIYWSPIDEUWGIW-UHFFFAOYSA-N 482.612 4.294 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)cc1 8396920 SVHYSFHPNQIOEC-UHFFFAOYSA-N 456.424 4.362 0 40 JIAB COc1ccc(C(=O)[C@@H](C)OC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)cc1 8843661 HAWCNQXMXPEVED-LLVKDONJSA-N 461.264 4.001 0 40 JIAB Cc1nc(SCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)c2c(C)c(C)sc2n1 8860783 JWCRZFHLNMJERZ-KRWDZBQOSA-N 467.682 4.057 0 40 JIAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCC3)n1 8916265 GTBTUQVXWDTSIK-GFCCVEGCSA-N 481.043 4.342 0 40 JIAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N4CC[C@@]5(O)CCCC[C@H]5C4)ccc23)cc1 8918478 QNTYLYQFGRWIJX-MMTVBGGISA-N 477.557 4.309 0 40 JIAB biogenic CC(C)Cn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)n1 9142409 JDSRDEQCTPPYGQ-VMPITWQZSA-N 465.366 4.422 0 40 JIAB O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1 9337530 DBHORBGVKMKQBQ-NHCUHLMSSA-N 480.051 4.441 0 40 JIAB C[C@@H](NS(=O)(=O)c1cccc(C(=O)Nc2ccccc2N2CCCC2=O)c1)c1ccccc1 9449867 BLPTUOFASBJDNH-GOSISDBHSA-N 463.559 4.105 0 40 JIAB CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1c(OC)cccc12 9524476 GMIVYJSSSIOCKF-LZJOCLMNSA-N 477.380 4.181 0 40 JIAB CC(=O)c1oc2ccccc2c1NC(=O)CSc1nnc(N2CCOCC2)n1-c1cccc(C)c1 9549284 NRIXISAYBJQFJU-UHFFFAOYSA-N 491.573 4.092 0 40 JIAB COc1ccc(-c2noc(CCC(=O)Nn3cnc4sc(C)c(-c5ccccc5)c4c3=O)n2)cc1 9678602 SJVFZNIZSXVTDS-UHFFFAOYSA-N 487.541 4.195 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)c3ccc(Cl)nc3)c2)c(=O)n(-c2ccccc2)n1C 9713670 BBWZJDXCIWAJKE-UHFFFAOYSA-N 461.909 4.037 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3cc(C)ccc32)cc1 9752798 QNXSIHMCYIPMGE-AREMUKBSSA-N 491.544 4.061 0 40 JIAB Cc1sc2nc(CN3CCOCC3)nc(NCc3ccccc3CN3CCCC3)c2c1C 9765150 ZAHIPIVWFRMEEH-UHFFFAOYSA-N 451.640 4.348 0 40 JIAB O=C([C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2nc3ccccc3o2)CC1 9782592 LKOJIABKJUFLGW-HXUWFJFHSA-N 473.982 4.041 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(S[C@H](C)C(=O)Nc3ccc(Cl)cn3)n2N)c1 9794162 KMRPAJZTZPFNQI-CQSZACIVSA-N 460.991 4.170 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3ccc4ccccc4c3)c12 9873437 CNNVNVPVKGQQIE-FQEVSTJZSA-N 460.559 4.382 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3SC[C@@H]3CCCO3)cc2)n1 9875281 WMYWZPWKQZLXNC-IBGZPJMESA-N 498.630 4.418 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1CCc1ccccc1)Nc1nnc(C(F)(F)F)s1 12494967 KLRJWLOZKZCXCY-UHFFFAOYSA-N 491.524 4.184 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)o2)cc1 12514827 QYHSWRVMMUNZJY-UHFFFAOYSA-N 462.959 4.453 0 40 JIAB O=C(CSc1nc(-c2ccccc2)cs1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 12550009 ZAPOXBANZXJLQL-LJQANCHMSA-N 458.630 4.118 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 12769453 JYSOTSZHYCITSS-DNQXCXABSA-N 477.630 4.051 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)c2ccccc2)cc1C 12806621 WIJKRQXMXPRJGQ-WNJJXGMVSA-N 467.569 4.293 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2sc(-c3ccsc3)nc2C)c1 12921231 XJWQQXLBVZVETK-UHFFFAOYSA-N 451.595 4.168 0 40 JIAB CCCCn1c(CCC(=O)Nc2ccc(Cl)cc2F)nc2cc(S(=O)(=O)N(C)C)ccc21 13073209 SSEFPCOUJUBXOQ-UHFFFAOYSA-N 480.993 4.451 0 40 JIAB Cc1ccc(-c2csc(NC(=O)COC(=O)CSc3nnc(-c4ccccc4F)n3C)n2)cc1 13150095 JUYAMUIENGCBHL-UHFFFAOYSA-N 497.577 4.327 0 40 JIAB CCOc1cc(NC(=S)NC[C@H]2CCCO2)c(OCC)cc1NC(=O)c1ccc(OC)cc1 13479302 QCWKCHFWZWFXTJ-GOSISDBHSA-N 473.595 4.210 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2ccc(OC)cc2[nH]c1=O)C[C@@H]1CCCO1 13498715 JMIVVHXXIZMIFS-GMAHTHKFSA-N 482.629 4.047 0 40 JIAB CCc1cc2cc3c(cc2nc1SCC(=O)NCCc1ccc(OC)c(OC)c1)OCCO3 13503629 WIKJVCGIYWVUMD-UHFFFAOYSA-N 468.575 4.037 0 40 JIAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2cccs2)c2cccnc2)cc1 13506269 TVENCDFVQCBLOR-RUZDIDTESA-N 490.629 4.269 0 40 JIAB CC[C@@H](C(=O)N1CCN(c2cc(Cl)ccc2C)CC1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714675 ZGUYYRXNDUNQKZ-FQEVSTJZSA-N 484.449 4.195 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 13858212 ZLLHVQOMHIXICU-INIZCTEOSA-N 478.014 4.295 0 40 JIAB COc1cccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)N2CCCC2)c1 14023520 VHCHDTQSVNTSNQ-AREMUKBSSA-N 493.629 4.087 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3Cc4ccccc4C[C@@H]3C(N)=O)cc12 14113297 AEQZYCUGTYMYRL-HXUWFJFHSA-N 464.978 4.160 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCCSc4ccccc43)ccc2Cl)C[C@@H](C)O1 14240603 UACCLIGFUNVXRS-IYBDPMFKSA-N 481.039 4.281 0 40 JIAB O=C(N[C@@H](CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccccc1)c1ccccc1 14252457 ZJPYCEYQDOMOOG-DEOSSOPVSA-N 499.567 4.154 0 40 JIAB COc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 14291857 XDXJSHFRCCMHJS-UHFFFAOYSA-N 464.587 4.389 0 40 JIAB CC(=O)O[C@@H]1CC[C@](C)(O)[C@@H](CC[C@@](C)(O)CCOc2ccc3ccc(=O)oc3c2)C1(C)C 15215457 YACCLBYDBDVLGC-VNRZQXBUSA-N 460.567 4.212 0 40 JIAB biogenic O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(Cl)c(Cl)c1 16384505 ALASLKMYVHQXOF-UHFFFAOYSA-N 452.104 4.120 0 40 JIAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1c2ccccc2SC[C@@H]1c1ccccc1 17285891 OCZZXUDCBGCGGX-HXUWFJFHSA-N 461.572 4.340 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCN(c3ccccc3F)CC2)cc1 19349874 CVAVGBXRWTYUOI-MHZLTWQESA-N 497.553 4.459 0 40 JIAB O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 19937723 GKWJPLFUYBYPNV-UHFFFAOYSA-N 476.886 4.000 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1F 20010065 UENKTCJAEZIYAC-LJQANCHMSA-N 480.920 4.155 0 40 JIAB COc1ccc(-c2ccc(CO)o2)cc1NC(=S)NC(=O)c1ccccc1Br 20151766 VUKCUHIPKHABJV-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccc2)c2ccccc2C)cc1 20234835 CBGPIBVIYOLMKH-UHFFFAOYSA-N 454.617 4.407 0 40 JIAB CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)N1CCCc2ccccc21 20285881 IJNBOXLGEAKCNW-UHFFFAOYSA-N 493.677 4.202 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 20802680 XHPMLHJPIZMKBT-PKTZIBPZSA-N 465.550 4.302 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 22523967 RNONENIXKAHZJY-UHFFFAOYSA-N 482.602 4.303 0 40 JIAB O=C(N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 23174927 LHOJULYSORPUEO-CPJSRVTESA-N 492.576 4.009 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cc1 23652343 QYGNAOMFUBGHFU-UHFFFAOYSA-N 456.486 4.144 0 40 JIAB CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 25047585 ZKRWZLMMCZPKFZ-UHFFFAOYSA-N 474.560 4.222 0 40 JIAB C[C@H](SCc1csc(-c2cccs2)n1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 25054105 SVRBHIHOHLLJEL-INIZCTEOSA-N 493.701 4.026 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C(=O)N1CCOCC1 26117592 TVWXXAWSFJEROQ-UHFFFAOYSA-N 494.944 4.354 0 40 JIAB Cc1nonc1COc1ccc(C(=O)Nc2nnc(SCC(=O)c3ccccc3)s2)cc1 27795558 PPNLDKZIJXUVAA-UHFFFAOYSA-N 467.532 4.036 0 40 JIAB Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc5c(c4)OCO5)c3)sc2c1 28818263 LKZUFOWXFZWBLF-UHFFFAOYSA-N 467.528 4.387 0 40 JIAB O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1C[C@H](O)COc1ccc(Cl)cc1Cl 28918386 FLSUCGOMUNTBAQ-HRZDDSQGSA-N 463.361 4.382 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCCn3ccnc3)nn1-c1ccc(Cl)cc1)C2 31811385 UTIQFMFRRLSJLR-UHFFFAOYSA-N 477.952 4.131 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)cc1Br 35227300 LALSNHVSMXRABM-FRKPEAEDSA-N 483.290 4.411 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1 36550238 CFQJYANOZLREKD-RRPNLBNLSA-N 466.585 4.165 0 40 JIAB biogenic CCN(C(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1)c1ccccc1 39616165 AFMLUOLJRXYNAA-RUZDIDTESA-N 487.531 4.244 0 40 JIAB COc1cccc(NC(=O)COc2ccc(C(=O)Nc3cccc(NC(=O)NC(C)C)c3)cc2)c1 40081757 WXEZOPGJTQQPQT-UHFFFAOYSA-N 476.533 4.495 0 40 JIAB COc1ccccc1CN(C[C@@H]1CCCO1)C(=O)CCCOc1ccc(C(C)=O)cc1OC 40121176 JJCBBMZMEJNDKZ-QFIPXVFZSA-N 455.551 4.273 0 40 JIAB CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2Br)C[C@H]1C(=O)O 42783168 SOEZBCROFRUHKP-JQWIXIFHSA-N 465.138 4.053 0 40 JIAB COC(=O)C[C@@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(C)cc1 58061778 GOFHUUPLFRODSJ-QAPCUYQASA-N 466.481 4.237 0 40 JIAB O=C(CSc1nc2ccc(S(=O)(=O)N3CCCCC3)cc2s1)Nc1ccc(F)cc1 59417628 CPWQAYJTMFYQEX-UHFFFAOYSA-N 465.597 4.341 0 40 JIAB O=C(c1cc(Cc2ccccc2)ccc1O)N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 70009425 OVYQQIBBCLHXEA-VWLOTQADSA-N 470.617 4.052 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccco2)C1 72314477 RTMPSJAWIGDIMQ-FQEVSTJZSA-N 493.994 4.235 0 40 JIAB COc1ccc(NC(=O)COC(=O)/C(=C\c2cccs2)n2nnnc2-c2ccccc2)cc1Cl 95926287 FKXRCCPPMRMRBN-CPNJWEJPSA-N 495.948 4.244 0 40 JIAB O=C1/C(=C\NC[C@H](c2ccco2)N2CCOCC2)c2ccccc2C(=O)N1c1cccc(Cl)c1 96505980 NGOSBRJZZRHDMW-YTMAHBJJSA-N 477.948 4.124 0 40 JIAB COc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)C(=O)c2ccc(Cl)cc2)cc1 100396776 FVXXWBXYTCBORZ-RCQJKQRMSA-N 462.933 4.006 0 40 JIAB CN1C(=O)[C@@H](Cc2nc3ccccc3c(=O)n2-c2ccccc2)c2cc(Br)ccc21 100509530 ZFJXQZQEKYBABM-IBGZPJMESA-N 460.331 4.451 0 40 JIAB CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)c1ccccc1 103462207 APKKJKFFSDBRPG-CLAROIROSA-N 479.374 4.317 0 40 JIAB O=C(Nc1cccc(Cl)c1)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 216270465 SZEOZFTYTYLRPZ-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1ccccc1OC[C@@H](C)NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 224147000 ZQPGBPWVMBDIHC-OAQYLSRUSA-N 496.629 4.476 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1 224573996 RNCMOUQVNGPRMM-AREMUKBSSA-N 460.574 4.240 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Br 224582855 DJFXENKLISNHAO-IBGZPJMESA-N 497.817 4.433 0 40 JIAB CCOc1ccccc1CNC(=O)/C(=C/c1cccs1)NC(=O)c1ccc(OC)c(OC)c1 224772696 PEMSVRHCAVMGPF-HKWRFOASSA-N 466.559 4.251 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCCSC2CCCC2)cc1 225110994 YBQAUWDOTVWALC-UHFFFAOYSA-N 450.601 4.198 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1nnc(-c2ccccc2)s1)S(=O)(=O)c1ccccc1 225315009 LPOZIUJDJMEHNC-UHFFFAOYSA-N 494.598 4.438 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1C)C(=O)COc1cc(OC)cc(OC)c1 225514564 OGAGZRXPMXWONF-NTKDMRAZSA-N 456.583 4.113 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 225526323 JAVWZVXQKUEJCJ-KRWDZBQOSA-N 495.026 4.359 0 40 JIAB O=C(COc1ccc(NC(=O)C2(c3ccccc3Cl)CCCCC2)cc1)N1CCOCC1 225553387 WBEBKFPJPZFSBP-UHFFFAOYSA-N 456.970 4.418 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(Br)c3)C2)c1 225922173 IJQIHBJDMWNUJM-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB Cc1ccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@H]5C(=O)O)c(=O)c3Cl)CC2)c(C)c1 245231447 CTHGDUNTBJLGPQ-PXZUCRDASA-N 497.039 4.076 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCC[C@H](Cc3cccc4[nH]ncc34)CC2)n1 257218806 DEMAJBUVXSJDHC-SFHVURJKSA-N 456.550 4.034 0 40 JIAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cccc(F)c2F)C1 257252360 JUNYVBBYDLNBPM-DNQXCXABSA-N 452.501 4.349 0 40 JIAB COc1cccc(CN(Cc2ccc(OC)cc2OC)C(=O)COc2c(OC)cccc2C(=O)O)c1 257257365 KPGPAEBIHAGDDL-UHFFFAOYSA-N 495.528 4.027 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3cccc4cccnc34)C2)CCN(C(=O)c2ccccc2)CC1 257267349 MGWXQGUNKXIWBV-QFIPXVFZSA-N 471.601 4.195 0 40 JIAB C[C@]12CCN(C(=O)c3cccc(CN4CCCC4=O)c3)[C@H]1CCCCC(=O)N2Cc1ccccc1 257296587 RDLJQJSXSHGEIM-SVEHJYQDSA-N 473.617 4.385 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)c2cc[nH]n2)C1 257333931 YDSAGHYPHMSXQZ-SANMLTNESA-N 480.996 4.413 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)cc1C 408543010 BVCBBVFDOHYOSM-OAQYLSRUSA-N 493.629 4.069 0 40 JIAB Cc1ccc(N(CC(=O)N2CCN(c3ccccc3)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1 408547303 YQPHQGCTGGTSSD-UHFFFAOYSA-N 484.021 4.193 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(Br)c2)C1=O 408548578 IZPCTOPURKIOHB-UDWIEESQSA-N 495.329 4.247 0 40 JIAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccccc2OC)cc1 408575703 FLNMARXAAJYULY-UHFFFAOYSA-N 492.919 4.273 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl 408584515 QRNFQOWYMYBYRU-SFHVURJKSA-N 479.042 4.467 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 408584749 UMTJLHNHDRLVLD-GOSISDBHSA-N 478.998 4.336 0 40 JIAB CCC[C@@H](C)NC(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 408594545 SRIJAWDCGZJHCQ-MRXNPFEDSA-N 469.003 4.166 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)cc1Cl 408595559 QSXDLZMQICHBBZ-JTQLQIEISA-N 451.759 4.351 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O 408644239 SEJYRTXHYSHYMJ-SQMBMXPBSA-N 474.557 4.190 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)c2ccccc2C1=O 408656060 HEBHSZBIOSCMMH-LJQANCHMSA-N 468.509 4.371 0 40 JIAB CCOc1cc(Br)cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O 408929271 TZHXUSXTSWLQMB-OVCLIPMQSA-N 496.155 4.409 0 40 JIAB O=C(COc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1)Nc1ccccc1 408941616 WLDLUJOBBKFAHY-HMAPJEAMSA-N 461.905 4.450 0 40 JIAB Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)o1 408962740 UHBMCJUIKRVWKB-ODLFYWEKSA-N 479.876 4.138 0 40 JIAB COc1ccc(OC)c(NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1 409003031 QRSRDQMOFWDDQD-NRFANRHFSA-N 454.548 4.061 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3cccc(C)c3)[C@@H]2c2ccc(Cl)cc2)cc1 409060543 UIZJULOWWIFGGW-GXTRAYHQSA-O 462.957 4.063 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2c(Oc3nc(Cl)ncc3F)ccc3ccccc23)C1=O 409165782 BMKPBFVVPPMMCL-LZYBPNLTSA-N 473.869 4.424 0 40 JIAB O=C1CCc2cc(-c3csc(NC(=O)[C@H](O)Cc4cccc(C(F)(F)F)c4)n3)ccc2N1 507739650 FCSCSRMOTUUKDY-GOSISDBHSA-N 461.465 4.256 0 40 JIAB CCN1CCCCCCN(C(=O)c2ccc(O)nn2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643582000 HKRWHQDPFNDEPB-GGAORHGYSA-N 466.582 4.051 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)Cc3nnnn3C3CCCC3)cc2c1 927948 ZUULRYKNWUOMSM-UHFFFAOYSA-N 488.592 4.239 0 40 JIAB C/C(NCc1ccccc1C(F)(F)F)=C1/C(=O)NC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O 1407369 AXDZNECRCXNPHU-LFIBNONCSA-N 471.357 4.371 0 40 JIAB CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OCC)C1=O 2110014 RMECGAJLQSXPKZ-RBJSKKJNSA-N 489.616 4.458 0 40 JIAB biogenic O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(Cl)cc1)NC[C@H]1CCCO1 2601820 BMQHBVYBDFMETN-CQSZACIVSA-N 499.035 4.277 0 40 JIAB O=C1CN(C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)c2ccccc2N1 2627586 LKJQMIWTKPNIIA-UHFFFAOYSA-N 490.972 4.176 0 40 JIAB aggregator COc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(Cl)cn2)cc(NC(=O)c2cccs2)c1OC 2647686 YJBYZIWQNQWURW-GFCCVEGCSA-N 489.937 4.250 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(OC)cc1 2691422 UWNSESYVLBCXNB-UHFFFAOYSA-N 494.544 4.183 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@H](C(C)C)C(=O)N12)C(=O)Nc1ccccc1OC 2965461 MFRCOSLDOZACKV-VQTJNVASSA-N 450.564 4.460 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCCC1 3293424 RRTBPAOJWCWZEN-UHFFFAOYSA-N 477.384 4.192 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)cc1 3295339 QGXJSYGOJKLBFG-NEPJUHHUSA-N 455.609 4.476 0 40 JIAB Cc1csc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2c(C)c(C)cc(C)c2C)n1 3302837 DYYIALDWHFCKIH-OAQYLSRUSA-N 469.632 4.440 0 40 JIAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2 3376348 IQFVSIJQWUQCIW-KGLIPLIRSA-N 473.986 4.391 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(F)cc3)C(=S)N2CCc2ccccc2)cc1 6973820 BEZJWWAVZXDPDX-QHCPKHFHSA-N 477.561 4.408 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccccc3)C(=O)N2Cc2cccs2)cc1 8599901 CBZNZBRVWIYNOU-NRFANRHFSA-N 477.542 4.291 0 40 JIAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8601343 NLKFEHKPNRHZDY-LJQANCHMSA-N 497.425 4.003 0 40 JIAB aggregator COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)c2ccc(Cl)cc2)cc1 8830840 SDLXAQPZYCUQRP-UHFFFAOYSA-N 490.965 4.200 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 8853386 FHKKGNRLECCXJB-VAWYXSNFSA-N 455.002 4.489 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccccc2Cl)CC1 8904493 VSLVUJNHSOJZPK-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB COc1cc(C(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC 8971844 UCDXYKHDGAPBHY-RLWLMLJZSA-N 492.915 4.447 0 40 JIAB CCN(CC)C(=O)[C@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 8988601 ACTKYDAMLMERMN-DENIHFKCSA-N 451.592 4.277 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 9075934 FXFFZFRMQMZOEJ-KEVKATSASA-N 479.536 4.074 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)COc2ccc(C)cc2OC)cc1 9119362 FVMLNJOEJDWMEG-DEOSSOPVSA-N 488.540 4.312 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(C)cc3C)n(Cc3ccc(OC)cc3)c(=O)c2n1 9299875 NSOTUWVCCVEOPL-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB Nn1c(SCC(=O)N(CCc2ccccc2)Cc2ccccc2)nnc1-c1cccc(F)c1 9315433 QCOUSDIKDABLLQ-UHFFFAOYSA-N 461.566 4.162 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)c2c(NC(=O)C(C)C)scc12 9381614 HQAGLLVWVMTNIC-UHFFFAOYSA-N 453.442 4.237 0 40 JIAB Cn1c(=O)n(Cc2cccc3ccccc23)c(=O)c2c1nc1n2CCCN1c1ccc(Cl)cc1 9519014 WJCMIZULWPPADR-UHFFFAOYSA-N 471.948 4.293 0 40 JIAB Cn1c(-c2ccc(F)cc2)c([C@H]2c3ccccc3C(=O)N2CC(=O)N2CCOCC2)c2ccccc21 9526147 XLIJKOXKWFMESL-MUUNZHRXSA-N 483.543 4.388 0 40 JIAB Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nnc1-c1cc(-c2ccccc2)[nH]n1 9541509 IVOQSWKYEKXRFR-UHFFFAOYSA-N 493.902 4.452 0 40 JIAB COc1ccc(/C=C/C(=O)NCCc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1 9583625 OLRNTMVJCIOFDX-XYOKQWHBSA-N 496.551 4.261 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)cc1OC 9709032 SVPZUFLYHBNTKF-UHFFFAOYSA-N 458.316 4.097 0 40 JIAB O=c1c(Cl)c(N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cnn1-c1nc2ccccc2[nH]1 9714472 BGPYZWXXHHBKNQ-SFHVURJKSA-N 463.925 4.265 0 40 JIAB COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 9906170 ZESGSSDYFCTPBV-UHFFFAOYSA-N 481.936 4.307 0 40 JIAB CC(C)Cc1ccc([C@@H](NC(=O)CCc2ccc(S(N)(=O)=O)cc2)c2cccs2)cc1 9984240 BNAXXBBYDNBMIV-XMMPIXPASA-N 456.633 4.432 0 40 JIAB COc1ccc2nc(N(Cc3ccccc3)C(=O)CS(=O)(=O)c3ccc(F)cc3)sc2c1 10187523 IDVZOBATHGMIPU-UHFFFAOYSA-N 470.547 4.451 0 40 JIAB Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(NS(C)(=O)=O)c2)cc1 10369768 HZJGIHJBMBNRJF-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(c(=O)n1Cc1ccccc1)S[C@@H](C)C2 11726637 FYZMRGYFXVJSCF-INIZCTEOSA-N 467.616 4.458 0 40 JIAB O=S(=O)(c1cccs1)N1CCC(c2nc(-c3cccc(Br)c3)no2)CC1 12415398 ZEUCPNHYNJKZEQ-UHFFFAOYSA-N 454.371 4.129 0 40 JIAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c2ccccc2)cc1 12490867 IUINJKUOTHTRQH-SANMLTNESA-N 494.613 4.010 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12605862 GQFJTBNYXUYEDJ-UHFFFAOYSA-N 497.392 4.059 0 40 JIAB COc1ccc(C(=O)N(CCc2cccs2)Cc2cccs2)cc1S(=O)(=O)NC1CC1 12745943 NTOJAKHEFCXSEH-UHFFFAOYSA-N 476.645 4.144 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 12770263 XOWPIEFWGNDTQH-UHFFFAOYSA-N 492.801 4.052 0 40 JIAB Cc1ccc(N[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1 12778179 GZYMLLGFZKAEAQ-IBGZPJMESA-N 458.628 4.065 0 40 JIAB CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)C1=O 12785215 SFPRLNXLHLLGJR-JRJHLRKTSA-N 458.002 4.218 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc4c(c3)OC(F)(F)O4)[nH]c(=O)c2c1C 12793632 RCOCMJLCRAHQPR-SNVBAGLBSA-N 453.492 4.183 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N(C3=CCCCC3)C3CC3)nc2c1 12807808 QHCLUSKSILPMJJ-UHFFFAOYSA-N 493.585 4.365 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)CC3)n2)cc1 12809565 ABUJNLUVXFWPQN-HNNXBMFYSA-N 491.375 4.164 0 40 JIAB CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)c12 12871692 YSYIHPDPLHTIRM-UHFFFAOYSA-N 477.557 4.468 0 40 JIAB biogenic CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1 12904802 IWNYERLNJPOFJX-BUBBNXEVSA-N 469.445 4.082 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)n2N)c(C)c1 13121442 QDTXJHITBNIYIM-SFHVURJKSA-N 465.623 4.036 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13502488 GDYTVSBSXMFPIX-AREMUKBSSA-N 483.503 4.254 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506109 KTZGQOXOTAAHQG-HSZRJFAPSA-N 497.642 4.381 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 13670213 XTSLTUYEEFHUQJ-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CC(C)C(NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)C(C)C 13677793 VLLPLPLBDHJNHW-FQEVSTJZSA-N 450.988 4.093 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 13685869 WBTWFRRDTVAMLV-YADARESESA-N 479.602 4.361 0 40 JIAB O=C(C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccc(I)cc1 13786200 MNSCFOZCQHGMET-INIZCTEOSA-N 462.070 4.011 0 40 JIAB Cc1[nH]c2ccccc2c1-c1csc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)n1 14197313 YVQBDIRKUQSDOC-UHFFFAOYSA-N 452.561 4.293 0 40 JIAB CC(C)Oc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 14269066 PTQJULMFJGJFLF-UHFFFAOYSA-N 473.467 4.006 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1Cc1ccccc1)c1ccc2c(c1)OCCO2 15127702 GMLNCKVKRTYXAN-UHFFFAOYSA-N 464.591 4.059 0 40 JIAB CCCCn1c(CN(C)Cc2ccc3cc(OC)ccc3c2)nc2cc(S(N)(=O)=O)ccc21 15521230 IDHOGXMQNHOQJG-UHFFFAOYSA-N 466.607 4.278 0 40 JIAB CCCCc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccc(C)cc3)nc2O)cc1 17271353 HGYFWCLEPHATRM-UHFFFAOYSA-N 485.631 4.075 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 17306552 PLFXYIFZJZNYQD-UHFFFAOYSA-N 480.524 4.215 0 40 JIAB Nc1nc(COC(=O)c2ccccc2SCC(=O)NCC2CCCCC2)nc2ccccc12 18260722 OJTDGCFSHBHLSS-UHFFFAOYSA-N 464.591 4.358 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccccc2Br)CC1 19683987 OMTNOGWSSHLICJ-UHFFFAOYSA-N 458.809 4.045 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004745 DJMZSMFZWITSCB-DEOSSOPVSA-N 479.602 4.099 0 40 JIAB CCOC(=O)CSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1C1CCCCC1 20330412 UPJPHIBBBCNGIS-UHFFFAOYSA-N 460.644 4.271 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1ccc(-n2ccnc2C)cc1)S(=O)(=O)c1ccccc1 20450867 XQFGCNACQOALKU-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 20460193 JHPKXSCGLOXBLL-UHFFFAOYSA-N 472.375 4.131 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2ccccn2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)Cc3ccccc3)[C@H](O)[C@@H]12 20467151 HEBQGNISANJWLS-MIRCEZDESA-N 477.649 4.298 0 40 JIAB biogenic,in-vitro COC(=O)c1c(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2c1CCC2 20571165 YJJWIVYPOLUTGF-UHFFFAOYSA-N 456.545 4.077 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCN(Cc5ccccc5)CC4)ccc3c2=O)cc1 20646676 YZSKBXKFHBQXJZ-UHFFFAOYSA-N 484.552 4.192 0 40 JIAB biogenic CCc1ccccc1N(C(C)=O)c1nc(CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cs1 22787402 PZYJDWFREPHCIM-UHFFFAOYSA-N 495.624 4.286 0 40 JIAB CCN(Cc1cccc(F)c1)C(=O)C1CCN(S(=O)(=O)c2cccc3cc(C)cnc23)CC1 23770877 XGWYARXQTQOVGY-UHFFFAOYSA-N 469.582 4.132 0 40 JIAB C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2noc(-c3ccc(Cl)cc3)n2)C1=O 25054410 RRNCBXHNSTWNKI-LJQANCHMSA-N 461.703 4.120 0 40 JIAB O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(CS(=O)(=O)N2CCOCC2)cc1 30853361 HPEOVELELGFYPJ-UHFFFAOYSA-N 463.770 4.061 0 40 JIAB Cc1cc(C)cc(OCC(=O)N2N=C(c3cccc(Br)c3)C[C@]2(O)C(F)(F)F)c1 32101462 NLWOTAXVVFLAIP-IBGZPJMESA-N 471.273 4.332 0 40 JIAB COc1ccc(-c2cc(C(=O)NC[C@H](c3ccc(OC)c(OC)c3)N3CCCCC3)no2)cc1 32623090 WMTMTMBHWGBEPX-JOCHJYFZSA-N 465.550 4.324 0 40 JIAB CCn1cc(-c2nc(-c3cccc(Br)c3)no2)c(=O)c2cc(F)c(N3CCOCC3)cc21 33255990 QDWMCZWZRLRMFX-UHFFFAOYSA-N 499.340 4.477 0 40 JIAB CC(=O)Nc1cccc(NC(=O)C2(Oc3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)c1 40155142 WCRLHDQPRUVPRT-UHFFFAOYSA-N 453.539 4.432 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(-c3cccc(Cl)c3)oc2N2CCN(C(=O)C3CC3)CC2)cc1 40488408 DNBKMIVXRVQNNI-UHFFFAOYSA-N 485.993 4.195 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1 44901988 YCOKINBESXIQPO-OAHLLOKOSA-N 483.403 4.007 0 40 JIAB CCn1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)c2c(c1=O)CCCC2 46027840 ININENOMCQBCBM-UHFFFAOYSA-N 467.591 4.235 0 40 JIAB COc1cccc(N2CCN(S(=O)(=O)c3ccsc3C(=O)Nc3ccc(C)c(C)c3)CC2)c1 49001718 OGPQBCOOYMLGFH-UHFFFAOYSA-N 485.631 4.137 0 40 JIAB COc1ccc2sc(NC(=O)CSc3nc4ccccc4c(=O)n3CC(C)C)nc2c1 51357490 SRLQYXSCNZHJKM-UHFFFAOYSA-N 454.577 4.402 0 40 JIAB CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(CC(=O)NC(=O)Nc2ccc(C)cc2C)c2ccccc21 58265820 KQQDLOJRRURMAK-IRFCIJBXSA-N 450.583 4.249 0 40 JIAB Cc1sc2nc(CSc3ccccc3)nc(N3CCN([C@H](C)C(=O)NC4CC4)CC3)c2c1C 62275139 NXHWIRVLQYHHDC-QGZVFWFLSA-N 481.691 4.390 0 40 JIAB Cc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)Nc3ccc(F)cc3)n2)cc1 64605156 JEPDDLHXLAMLCJ-UHFFFAOYSA-N 456.477 4.249 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(-c3nc(-c4cccc(Br)c4)no3)ccc2=O)cc1 67289021 HRKWUABDNWJCLT-UHFFFAOYSA-N 495.333 4.365 0 40 JIAB COc1cc(C2=N/C(=C/c3ccc(OCC(=O)c4ccccc4)cc3)C(=O)O2)cc(OC)c1OC 89426495 UUTCSBBYVOCVFT-FYJGNVAPSA-N 473.481 4.319 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cnccn2)cc1 89439043 USYIXXXAHVKWCJ-VWLOTQADSA-N 466.497 4.173 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(O)c(OC)c2)cc1 96115680 ZAPUPSJPVACDCZ-XUZZJYLKSA-N 459.454 4.047 0 40 JIAB biogenic O=C(CN1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)Nc1cc2c(cc1Cl)OCCO2 96941535 QJFBWRYBJANOSX-UHFFFAOYSA-N 483.918 4.276 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(OC)cc3OC)C2)c(OC)c1 97104868 RLPGXIMTRFDEPY-QHCPKHFHSA-N 482.558 4.261 0 40 JIAB O=C(O)[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc12)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100789930 LMMYELWEHGMCKB-OSOCVKALSA-N 469.541 4.154 0 40 JIAB C[C@H](Sc1nnc(COc2ccccc2F)n1[C@H](C)[C@H]1C[C@@H]2CC[C@@H]1C2)C(=O)N1CCOCC1 101507587 PMZXNAUXNJQUOT-USYVTKNRSA-N 488.629 4.333 0 40 JIAB Cc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccccc1 216333101 OERZNKUQVWMOMP-AREMUKBSSA-N 462.615 4.443 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O)c1ccccc1 216374551 MQFSOPJHPDTEKX-AREMUKBSSA-N 480.586 4.176 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 222484634 PAEYKFQDVFMMNN-CVDCTZTESA-N 470.610 4.367 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(OC)cc1 222575249 PEDYAPGYWKDKNU-AREMUKBSSA-N 478.564 4.379 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223446999 UPLMEDZQVBKTNI-HXUWFJFHSA-N 477.399 4.007 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc3ccccc23)c2ccccc2)cc1 223521208 GIPZYLSALUOCRU-UHFFFAOYSA-N 490.581 4.239 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccccc2)cc1 223986146 REUBETDZKOXWEU-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NCC(C)C)ccc1Br 224098800 REPSROZOPODODF-SFHVURJKSA-N 461.400 4.326 0 40 JIAB Cc1ccc(-c2nnc(NS(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)s2)cc1 224119211 LOCFVQXFPWPJJR-UHFFFAOYSA-N 492.995 4.072 0 40 JIAB Cc1cccc(OCCNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 224210105 KHSKVYFNIISBHG-QGZVFWFLSA-N 485.433 4.039 0 40 JIAB CCC(=O)N1CCc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)ccc21 224728326 FFWOHJXHIOBYOD-SFHVURJKSA-N 477.586 4.278 0 40 JIAB CCc1cccc(CC)c1N(CCCC(=O)NCCc1ccc(Cl)cc1)S(C)(=O)=O 224826858 YRHLXRNRICTSSH-UHFFFAOYSA-N 451.032 4.370 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccccc2)s1)c1cccc(C(F)(F)F)c1 224858041 HMPAFNOXLDUTLT-UHFFFAOYSA-N 484.525 4.409 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)Cc1ccccc1Cl 225009960 HEWAJDZXBORKMA-UHFFFAOYSA-N 455.285 4.413 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCC1(c2ccccc2)CCOCC1 225502001 QJZJNXFRSGFLIP-UHFFFAOYSA-N 464.587 4.274 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c1 225815558 UELGCJIEZCBSIZ-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB COc1ccc(N(CC(=O)N(C)c2ccc(F)cc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226057081 RREHLCLAEMCAOA-UHFFFAOYSA-N 472.538 4.010 0 40 JIAB CC(=O)NC1(CC(=O)N2CCC3(CC2)CO[C@@H]2c4cccc(O)c4OC(C)(C)[C@H]2C3)CCCCC1 257223094 DVVUBLLYEUAQRG-XUZZJYLKSA-N 484.637 4.479 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@H]1c1ncc(Cc2ccccc2Cl)o1 257246783 IVVDVYHKTDJVLE-QFIPXVFZSA-N 462.937 4.383 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c2ccccc2O1 260903490 PCPAHIWAOJJMIR-UGKGYDQZSA-N 456.608 4.286 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408561344 IAWKEHHGVXBRIO-UHFFFAOYSA-N 457.379 4.494 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)c1 408582991 QMEQJEHYXCVTSF-UHFFFAOYSA-N 460.987 4.443 0 40 JIAB CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 408589994 IPBOEYQPLFZJEK-UHFFFAOYSA-N 456.951 4.050 0 40 JIAB CCOc1cc(C=O)ccc1OCC(=O)Nc1c(C)cc(I)cc1C 408599089 DRGFJKPCVMLGCN-UHFFFAOYSA-N 453.276 4.137 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C)c(C)c3)C2)cc1Cl 408621603 LSEQKTODAHMHRO-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@H]2C1 408641516 MHHHQKSAFTXKGH-AERDPVEMSA-N 480.948 4.224 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 408649810 LNODESHWXVKZEE-QZTJIDSGSA-N 487.339 4.193 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C)c2)cc1 408663117 GJCFCASYPOECIU-UHFFFAOYSA-N 454.523 4.243 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1=O 408672503 VEPSSRADIWMRBS-FFZOFVMBSA-N 478.932 4.063 0 40 JIAB Cc1ccc(Cl)cc1N(Cc1ccc(C(=O)N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 408866901 JBHUGYFWSNSPSG-UHFFFAOYSA-N 498.048 4.432 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccc(Cl)cc3Cl)[C@@H]2c2ccccc2)c1 409060535 XCAQAIFGSBDVJR-NGTVUAHZSA-O 453.349 4.318 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 409131353 VNNPAMVDHCKULZ-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 409158223 KQLVHBBBNWGUDR-GIJQJNRQSA-N 462.911 4.041 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C)c(Cl)c2)cc1 409268835 BGAPSYPJNZQPNB-UHFFFAOYSA-N 486.977 4.197 0 40 JIAB COc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5[C@@H](C4=O)[C@H]4C=C[C@H]5C4)cc3s2)c1 409331326 ASTOLLKECOQNLX-WJWAULOUSA-N 491.594 4.347 0 40 JIAB Cc1cnc(Nc2cncc(C3CCN(C(=O)Cn4c(CC(C)C)nc5ccccc54)CC3)n2)s1 585262676 RHTDJNPPPAHFMK-UHFFFAOYSA-N 489.649 4.940 0 40 JIAB COc1ccc(/C=C2\N=C(SCC(=O)NCc3ccco3)N(c3ccccc3)C2=O)cc1OC 625421 RESZBHXEPBIFFS-MOSHPQCFSA-N 477.542 4.090 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)Cc3nnnn3C(C)(C)CC)cc2c1 927941 QOGLDAHYGOODGQ-UHFFFAOYSA-N 474.609 4.303 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1F 1339389 YDJXLTMBDKLJPB-XMMPIXPASA-N 489.532 4.316 0 40 JIAB COc1cc([C@@H](O)[P@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 2106867 LOMUWQZWYSXTKI-GTYOFVGBSA-N 451.500 4.436 0 40 JIAB COc1ccc(N2C(=O)c3cc(OC)c(OC)cc3N3C(=O)c4c(ccc(OC)c4OC)[C@@H]23)cc1 2151083 RHRQYOVPLUNHMP-DEOSSOPVSA-N 476.485 4.049 0 40 JIAB biogenic Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)c(Br)c1 2366191 QCENOKDCEJIMCA-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB O=C1OC(c2ccc(I)cc2)=N/C1=C\c1ccccc1Br 2771425 QELZEFYELHLBKS-ZROIWOOFSA-N 454.061 4.398 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Nc2ccccc2N2CCOCC2)sc2c1CC[C@@H](C)C2 3250305 XOWJFLGDPOLZCQ-SJORKVTESA-N 471.623 4.325 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cc2C1=O 3294144 KUGDRPPPNOAQJL-UHFFFAOYSA-N 475.467 4.190 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3338398 CSRXBNVWEYJPMT-IBGZPJMESA-N 483.597 4.263 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(I)cc3)cc2)o1 3357084 UGDJNOLCRKPIDC-UHFFFAOYSA-N 482.299 4.246 0 40 JIAB COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2)c1 6348631 SHHLUDNQRJAPLV-QHCPKHFHSA-N 451.548 4.258 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NC(C)C)s2)cc1 8613149 WBTNDPYMMDWLEI-UHFFFAOYSA-N 450.607 4.246 0 40 JIAB COc1ccc(CCNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H]3c4ccccc4C(=O)N23)cc1OC 8790835 IVTJVYKVZBURTB-WNCULLNHSA-N 481.552 4.014 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)Cc2csc(SCC(=O)Nc3ccc(OC)cc3)n2)cc1 8851534 CKKGRKSZPSMVNW-UHFFFAOYSA-N 485.587 4.240 0 40 JIAB COc1ccc(C2=NN(C(C)=O)[C@@]3(SC(c4ccccc4)=NN3c3ccccc3)N2C)cc1 8856603 FKQQJFLHLFCIMY-VWLOTQADSA-N 457.559 4.377 0 40 JIAB O=C(Nc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)[C@@H]1CCCN1C(=O)c1cccs1 9203285 HXNGYQICRPJCNI-IBGZPJMESA-N 491.541 4.070 0 40 JIAB COc1ccc([C@@H]2Nn3c(COc4ccccc4)nnc3S[C@@H]2C(=O)Nc2ccccc2F)cc1 9295151 YXQPVPJGHNTFST-GOTSBHOMSA-N 491.548 4.403 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9318507 IWYLVDIGBZMTRO-RBUKOAKNSA-N 498.576 4.309 0 40 JIAB Cc1c(C(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)oc2ccc(F)cc12 9346087 ISZPWYGJABDHAS-QGZVFWFLSA-N 480.355 4.472 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(F)c1 9390949 PQARHZATTDLOCX-SBNSQYLKSA-N 486.613 4.283 0 40 JIAB CCCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nnc1-c1ccncc1 9508625 FNMYSMZWSRVVMH-UHFFFAOYSA-N 464.595 4.153 0 40 JIAB Cc1ccc(Cn2nccc2NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1 9544312 LAYXUEQAXOEGIB-UHFFFAOYSA-N 460.559 4.317 0 40 JIAB COc1cc(-c2nnc(COC(=O)CSc3ccc(Br)cc3)o2)cc(OC)c1OC 9584394 LJQDTMBEOCGBGN-UHFFFAOYSA-N 495.351 4.360 0 40 JIAB Cc1cc(-n2c(C)cc(C(=O)CN3C(=O)N[C@](Cc4ccccc4)(c4ccccc4)C3=O)c2C)no1 9595593 RAZUWAYCDSFCDD-MUUNZHRXSA-N 482.540 4.263 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H](C)NC(=O)c3ccco3)ccc2Cl)c(C)c1 9957186 RYYPWUKPBXZCBJ-HNNXBMFYSA-N 475.954 4.108 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9973834 NFFXWARIAWUPCA-QGZVFWFLSA-N 465.413 4.359 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3CCN(c4ccccc4)CC3)nnc2-c2ccncc2)cc1C 10021406 UQAYEHVVNVRVPW-UHFFFAOYSA-N 484.629 4.387 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3sc(-c4ccsc4)nc3C)CC2)cc1 11002279 FDGKJZCLAKQUBL-UHFFFAOYSA-N 461.634 4.025 0 40 JIAB O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 11650880 ZLNGSKLUKBDIAY-MRXNPFEDSA-N 461.740 4.033 0 40 JIAB Cc1ccccc1OCC(=O)Nc1cc(-c2ccco2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1 12009262 JMKIVOJHDJDRLB-UHFFFAOYSA-N 467.485 4.209 0 40 JIAB CCN(C[C@H](O)COc1ccc(OC[C@H](O)CN(CC)c2ccccc2)cc1)c1ccccc1 12042902 DLFLBCQMDLHWDL-WMPKNSHKSA-N 464.606 4.219 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2nc4ccccc4n32)ccc1OCCc1ccccc1 12322403 OOSJYWGMBFSYIK-LJQANCHMSA-N 480.524 4.280 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 12411917 DVMYVXIULKQQBG-UHFFFAOYSA-N 481.552 4.237 0 40 JIAB biogenic,in-vitro CCOCCOC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2Br)ccc1Cl 12521460 HFVYMZRBRFSTDL-UHFFFAOYSA-N 476.776 4.405 0 40 JIAB CCOc1cc(/C=C/C(=O)N2CCN([C@@H](C(=O)OC)c3ccccc3Cl)CC2)cc(Cl)c1O 12752209 IFSFSZIRKJTCJK-HYGBKTPJSA-N 493.387 4.169 0 40 JIAB Cc1cc(C(=O)N2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)c(C)n1Cc1ccco1 12755980 PWSZRDMDWTYKHK-UHFFFAOYSA-N 496.416 4.200 0 40 JIAB COc1c(Cl)cc(C(=O)N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)cc1Cl 12765945 BOXDNQWHZCZVKD-UHFFFAOYSA-N 461.349 4.318 0 40 JIAB COc1ccc(CN(C)CC(=O)N2CCc3sccc3[C@@H]2c2cccs2)c(OC)c1OC 12786027 UNNIYJATMBHPFC-JOCHJYFZSA-N 472.632 4.442 0 40 JIAB Cc1cccc(C2=NCC(=O)N(CC(=O)NCc3cccs3)c3sc4c(c32)CCCC4)c1 12834021 IDZPITJWKNAPMR-UHFFFAOYSA-N 463.628 4.497 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](Cc2ccccc2)(c2ccccc2)C1=O 12868231 SJIBIURJYUXVIB-NDEPHWFRSA-N 455.558 4.114 0 40 JIAB COc1ccc(NC(=O)[C@H](C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1OC(F)F 12905889 NJPVFQBHALOPRW-NSHDSACASA-N 469.535 4.472 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Nc3ccc(-n4nc(C)c(C)c4C)nn3)cc2)cc1C 13010096 WBGYTUAFCQJHAT-UHFFFAOYSA-N 478.578 4.449 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)cc2c1 13023216 CARXPPPRFAEQTJ-CLOONOSVSA-N 456.594 4.141 0 40 JIAB C[C@H]1C[C@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)C1 13069450 YXJPCDWYTDRVLD-NYJQUMRFSA-N 457.640 4.115 0 40 JIAB Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](c2ccccc2)c2ccc(OC(F)F)cc2)cc1C 13096264 VUSPLJJZDUQZIE-XMMPIXPASA-N 488.556 4.479 0 40 JIAB O=C(CCC1CCCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)CC1 13471624 KTLJBCHZNMDAQA-UHFFFAOYSA-N 486.638 4.198 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 13671028 MJDFJZZBBRYNNP-UHFFFAOYSA-N 492.947 4.273 0 40 JIAB O=C(CSCc1ccccc1Br)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13898593 HMWOPCMPVDHVRC-UHFFFAOYSA-N 483.453 4.496 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc3c(c2)OCO3)c1 14471311 UFMBDLIWNBFHGZ-UHFFFAOYSA-N 463.870 4.252 0 40 JIAB COc1ccc(CN2C(=O)N(CC(C)C)C3(CCN(C4Cc5ccccc5C4)CC3)C2=O)cc1 14732545 RDROLSHMEWNBBV-UHFFFAOYSA-N 461.606 4.117 0 40 JIAB COc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Br)cc2F)cc1 15007876 WOESQHJLOMTCCU-UHFFFAOYSA-N 451.321 4.217 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 15182229 ZMMIAGFHZMSSJR-UHFFFAOYSA-N 495.576 4.426 0 40 JIAB COc1ccc(-n2c(SCc3cc(=O)n4ccc(C)cc4n3)nc3ccccc3c2=O)cc1OC 15275155 HPLAPCGWCNLQAJ-UHFFFAOYSA-N 486.553 4.012 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)s1 15301391 YZPRTGIEHJPLIQ-UHFFFAOYSA-N 460.606 4.044 0 40 JIAB CCc1nn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(C)cc3)nc2s1 15731969 JTMFPXTUBLGKCU-UHFFFAOYSA-N 472.617 4.115 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)n1 15910876 UEDLCNOVELKCBR-UHFFFAOYSA-N 465.398 4.339 0 40 JIAB COC(=O)c1cc(C)sc1N1C(=O)[C@H]2ON(c3ccccc3)[C@@H](C3CCCCC3)[C@@H]2C1=O 16839594 WBVKHQKSXSTCGO-UFYCRDLUSA-N 454.548 4.102 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)o2)c1 17227322 IBLMSOKWTRZSMX-UHFFFAOYSA-N 464.341 4.459 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2c1CCC2 17297549 MWIZJHYFHWTULZ-UHFFFAOYSA-N 496.610 4.417 0 40 JIAB CCOc1ccc(NC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)cc1 17307920 CETIVUFJFSLPOX-UHFFFAOYSA-N 452.514 4.437 0 40 JIAB Cc1cccc(N2C(=O)/C(=C/Nc3ccccc3-c3nnc(=S)[nH]c3O)c3ccccc3C2=O)n1 18010642 XQXKZOLPDGSRDO-QGOAFFKASA-N 482.525 4.250 0 40 JIAB C[C@H](Sc1ncc(-c2ccccc2)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 18599759 URRPKXDNOURZCG-AWEZNQCLSA-N 479.027 4.110 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1 19856630 XHOZGHXPXRRFTG-UHFFFAOYSA-N 458.923 4.204 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)CC1 20017597 DNGKEOIJSJPOFF-UHFFFAOYSA-N 470.513 4.275 0 40 JIAB CC1CCN(C(=O)[C@@H](C)[C@H]2CC[C@@]3(C)CC[C@H](NC(=O)Cc4ccccc4)[C@@H](C)[C@@H]3[C@H]2O)CC1 20466863 NSGSAMGVPWXVNM-PNOUPAOHSA-N 468.682 4.432 0 40 JIAB biogenic,in-vitro COc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OCC(C)C)cc1 20468709 JTFKAURFINQWCM-UHFFFAOYSA-N 490.940 4.062 0 40 JIAB COC(=O)c1ccccc1NC(=O)N1CCc2nc[nH]c2[C@H]1c1ccc(Br)cc1 20720972 QGUMUQNBOZNOEG-LJQANCHMSA-N 455.312 4.138 0 40 JIAB Cc1cc(C)cc(OCc2nnc(SCc3nc(N)c4c5c(sc4n3)CCCCC5)n2N)c1 21998140 QTDBSNCDZLCKRH-UHFFFAOYSA-N 481.651 4.336 0 40 JIAB C[C@@H](Sc1nc(C(F)(F)F)nc2ccccc12)C(=O)N1CCN(Cc2ccccc2)CC1 22024305 CKLHEDZTROIAIP-MRXNPFEDSA-N 460.525 4.474 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 24607324 RFTHCUHHKXJUGE-QGZVFWFLSA-N 492.041 4.049 0 40 JIAB COc1ccc(C(=O)O[C@H](COCCC23CC4CC(CC(C4)C2)C3)CN2CCOCC2)cc1OC 26781904 GIRXEVQVMKSWIG-SZBWURDLSA-N 487.637 4.185 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1 30756564 ZAWWWMHGWLYUAM-LJQANCHMSA-N 452.576 4.461 0 40 JIAB CCOc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1OCC 30757235 OHKYBUNJWYRFEH-UHFFFAOYSA-N 498.605 4.263 0 40 JIAB CCc1ccc(OCC(=O)Nc2ccccc2SCc2cc(=O)n3c(ncn3C(C)C)n2)cc1 33014337 JHVRFUKPMOLFRL-UHFFFAOYSA-N 477.590 4.344 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nnc2-c2ccccc2)cc1 33421995 VJICBJKBEDLBBX-UHFFFAOYSA-N 472.526 4.249 0 40 JIAB O=C(COc1ccc(/C=C2\C(=O)N(c3ccccc3)C(=O)N=C2O)cc1)Nc1ccccc1F 34859223 XXTPSTVHAZPAKB-RGEXLXHISA-N 459.433 4.350 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)c2ccc(Br)cc2)n1C 35200052 NWQHHHKSSKASLV-CQSZACIVSA-N 473.396 4.352 0 40 JIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@@H](c2cc(OC)c(OC)cc2OC)CC(O)=N3)cc1 40310133 QBEJUUDRLNFWAR-MRXNPFEDSA-N 452.463 4.334 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@@H]2c2cccc(C)c2)cc1 79112493 OFORQGWMJJUZRO-XMMPIXPASA-N 483.615 4.215 0 40 JIAB CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3SC[C@]23CC(=O)N(c2ccc(Cl)cc2)C3=O)cc1 95560745 VGLJLFYNVPNPJN-FDDCHVKYSA-N 486.018 4.343 0 40 JIAB CC(C)n1cnc([C@@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCCc4ccncc4)cc32)n1 96156513 ZDYUJOHHRKETOT-XMMPIXPASA-N 480.572 4.019 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(Br)ccc3n2CC)cc1 100821133 RMSSABPXHKBMCR-XDOYNYLZSA-N 496.452 4.257 0 40 JIAB Cn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(F)cc(F)c21 100823716 USZNMKJDHWHRRE-SOYKGTTHSA-N 499.564 4.006 0 40 JIAB CCc1ccc(-n2nc3c4cc(C(=O)NCc5ccc(OC)c(OC)c5)ccc4[nH]cc-3c2=O)cc1 101282390 WLHLBEXJSSKVNA-UHFFFAOYSA-N 482.540 4.328 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1 102085900 KQPVFFFDRSQHTA-IJEZIDCYSA-N 484.552 4.453 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(C(=O)N(C)C)cc3)c3ccccc3C2=O)cc1 103004537 OYDWAJIOISASFB-ULJHMMPZSA-N 483.524 4.205 0 40 JIAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@@]12C(=O)Nc1ccccc12 106022021 FVAGRWHAVTXJSX-LZECLLPCSA-N 460.917 4.444 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 107766373 HOBWSKKNQATQCU-CQSZACIVSA-N 473.986 4.182 0 40 JIAB COc1cc(C(=O)Nc2cccc(Br)c2)cc(I)c1OC 107837288 VVOCYQMXDNWADM-UHFFFAOYSA-N 462.081 4.323 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 108229413 QAGITTCVMKUUPJ-QGZVFWFLSA-N 467.595 4.145 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(C)cc3)CC2)c(Cl)c1 216350480 UAVSXFFYCAQFDV-UHFFFAOYSA-N 478.998 4.006 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 216484610 ZXDLHVPPOUXLKJ-IBGZPJMESA-N 468.575 4.167 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(OC)cc1 222852724 YHDKAMLFYUHGIV-QHCPKHFHSA-N 458.624 4.269 0 40 JIAB S=C1N[C@H](c2ccccn2)[C@H](c2ccc(-c3ccc(Cl)cc3)o2)N1CCN1CCOCC1 223157154 XLFBIDHHGJPXHU-PKTZIBPZSA-N 469.010 4.300 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)N[C@H](C)c1ccc2c(c1)CCC2 223195612 XEVUVFYIOSMSPH-GOSISDBHSA-N 456.608 4.096 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C)c1ccc(S(C)(=O)=O)cc1 223869633 UEHJJCFWSRATOB-LEYFIJQKSA-N 482.627 4.498 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)c1 223957125 JJGFJIPOHXQCAF-UHFFFAOYSA-N 474.966 4.267 0 40 JIAB CC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccccn2)cc1 223960756 MICFOIFVKCOSOV-BJKOFHAPSA-N 454.559 4.403 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)NCCOc1ccc(C(C)(C)C)cc1)S(C)(=O)=O 224045927 NKDCYWXZSDWXEA-KRWDZBQOSA-N 467.031 4.296 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1 224391854 PPOABOZJHVWIKQ-UHFFFAOYSA-N 494.613 4.249 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1Cl 224867343 YSFOOEMVMBYYRA-UHFFFAOYSA-N 457.257 4.297 0 40 JIAB CCOc1ccc(CCCNC(=O)c2ccc(C)cc2I)cc1OC 225025333 VIAGVRRUUIBZHG-UHFFFAOYSA-N 453.320 4.370 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)cc2)CC1 225848508 UTJKYUHWPAGFSZ-UHFFFAOYSA-N 490.581 4.285 0 40 JIAB S=C(NCc1ccc2c(c1)OCO2)Nc1nc(N2CCCCC2)cc(N2Cc3ccccc3C2)n1 226012141 WDRLEEVEJKCTKN-UHFFFAOYSA-N 488.617 4.202 0 40 JIAB FC(F)(F)c1cc(N2Cc3ccccc3C2)nc(NC(=S)NCc2ccc3c(c2)OCCO3)n1 226015945 HBNXLGANCVNDCK-UHFFFAOYSA-N 487.507 4.273 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(OCc2ccccc2F)cc1 257272293 NBVJVNBMDSRLRJ-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(CC)cc4)cc3)C2)cc1 408578370 KYIQBTCJYHTASC-XMMPIXPASA-N 499.611 4.498 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)CCc1ccccc1)c1ccc(F)cc1 408606170 HMKOAPRAMMMWQZ-FQEVSTJZSA-N 484.593 4.476 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408614323 AYBBWXSMJQICJF-GOSISDBHSA-N 477.948 4.270 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)ccc1Br 408658523 KZWSCEVBGRLRKR-UHFFFAOYSA-N 499.361 4.482 0 40 JIAB COc1c(Br)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1Br 409021122 YDPJASUCYHIRQF-NTEUORMPSA-N 452.102 4.318 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2)cc1 409027418 HRLAQQUHKIIEAG-UHFFFAOYSA-N 462.637 4.073 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(C)c3)n2C)C(C)C)cc1 409152506 FLZYAMUIBCZMHK-OAQYLSRUSA-N 451.596 4.290 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@H](c1cc3cccc4c3n(c1=O)CC4)c1cn(CC(C)C)c3cccc(c13)N2 524731848 MNKBORWSWSSHKC-RUZDIDTESA-N 492.579 4.369 0 40 JIAB biogenic COc1ccc(CNC(=O)c2cnn3c2N[C@@H](c2ccc(OC)c(OC)c2)C[C@@H]3C(F)(F)F)cc1 674304 CQPMIOATCKLAOV-WIYYLYMNSA-N 490.482 4.499 0 40 JIAB CC[C@H]1Oc2ccc(C)cc2N(CC(=O)N(Cc2cccnc2)Cc2cccc(OC)c2)C1=O 1362323 HHWYHYCIPIPFDJ-XMMPIXPASA-N 459.546 4.132 0 40 JIAB COc1cc(-c2noc(CCC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc(OC)c1OC 2340262 QAKOTTCIDCLGOJ-UHFFFAOYSA-N 451.401 4.353 0 40 JIAB Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2cc1Cl 2363214 LEFKJRFMKZRESA-UHFFFAOYSA-N 487.921 4.413 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nnc(CC(C)C)s2)ccc1O 2417908 MODLVUZKLHNXDP-FQEVSTJZSA-N 481.505 4.446 0 40 JIAB CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(Br)cc3F)C2=O)cc1 3341444 LJSGPHYJGRCGTF-QFIPXVFZSA-N 476.346 4.291 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1OC 3501852 JUMYNSJTMDZUDV-UHFFFAOYSA-N 493.560 4.010 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)CC2)cc1 4122879 HVWDIHSQKRRZQH-UHFFFAOYSA-N 476.577 4.223 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN3CCCC3)C(=S)N[C@H](C)c3ccccc3)cc2c1 6196629 HNQSIUBLOULILU-HXUWFJFHSA-N 478.662 4.460 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)/C=C/c4ccco4)cc2)N3)C1 8722157 KNVHRXWNWOMEJD-CZQLGGELSA-N 493.541 4.329 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)(C)C)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 8947441 VUBSQTFQSAYACB-LLUVHWJNSA-N 465.638 4.472 0 40 JIAB C[C@H](Sc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1)C(=O)N1c2ccccc2C[C@H]1C 9205484 VZXWLBJWOQBOSB-ZACQAIPSSA-N 453.587 4.487 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OCC)cc1)[C@H](C(=O)Nc1ccc(OC)cc1)S2 9239500 KWTQXRRSWPVMFI-NHCUHLMSSA-N 453.568 4.036 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)N2CCc3ccccc32)n1CC 9263574 QZTCGIPLZXJGAH-UHFFFAOYSA-N 452.580 4.266 0 40 JIAB COc1ccc(CNC(=O)CSc2nc(=O)c3c(-c4cccs4)csc3[nH]2)cc1OC 9283897 NWAPREZZYOKPNA-UHFFFAOYSA-N 473.601 4.139 0 40 JIAB O=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)Nc1ccc(OCc2ccccc2)cc1 9321068 UEBOYTPXKCHIJS-UHFFFAOYSA-N 450.498 4.381 0 40 JIAB CCCn1c(CCC(=O)NCc2ccccc2Cl)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9378178 VDSCRQVCYQDLRD-UHFFFAOYSA-N 489.041 4.133 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc(F)c3)scc12 9381493 IZLXZRCBNJUGDK-UHFFFAOYSA-N 455.442 4.154 0 40 JIAB CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c(NC(=O)Cc3ccc(OC)cc3)scc12 9381596 ZQCFOBYDCHIUTD-UHFFFAOYSA-N 497.960 4.467 0 40 JIAB COc1cc(CCC(=O)Nc2ccc(C)c(S(=O)(=O)N3CCCCCC3)c2)cc(OC)c1OC 9498704 HVFUAYIZBQXPBH-UHFFFAOYSA-N 490.622 4.157 0 40 JIAB O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 9547969 LILWHHLIPXAIAC-UHFFFAOYSA-N 453.495 4.006 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3cccnc3SCC(=O)Nc3ccc4c(c3)OCO4)cnc21 9618993 ONSLNTCHIVZMTB-UHFFFAOYSA-N 490.545 4.119 0 40 JIAB Nn1c(SCc2nnc(-c3ccccc3Br)o2)nnc1-c1ccc(Cl)cc1 9664322 FNNCFJUQSQMFKK-UHFFFAOYSA-N 463.748 4.417 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)cc1 9689954 CTKVHGNAJBOINT-HSZRJFAPSA-N 483.590 4.046 0 40 JIAB COc1cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)cc(OC)c1OC 9738681 MGNXJFCGIPRCDG-UHFFFAOYSA-N 488.587 4.168 0 40 JIAB Cc1ccc2c(c1)[C@]1(SCC(=O)N1c1cccc(F)c1)C(=O)N2CC(=O)Nc1ccccc1F 9752863 CDYJHFOOAFNBHV-VWLOTQADSA-N 479.508 4.191 0 40 JIAB Cc1ccc(CNC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc1 9831530 QYQLNBPEGCYXRN-UHFFFAOYSA-N 485.975 4.303 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc3c(C)nn(Cc4ccc(F)cc4)c3s2)C1=O 9952237 XJKHRFAGZQRJAF-RUZDIDTESA-N 491.548 4.096 0 40 JIAB COc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)ccc1OCC#N 9973306 XTFGQTTUWQSFOY-UHFFFAOYSA-N 453.454 4.181 0 40 JIAB Cc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2C)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 9974266 QJSNBHQUBKHPKK-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1OC 10326941 RCBJWOVMJLDUNR-QGZVFWFLSA-N 466.559 4.404 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)Nc4ccc5c(c4)OCCO5)cc3C[C@@H]2C)cc1 10326948 NRVTWFHDVOSCFK-KRWDZBQOSA-N 464.543 4.158 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCC[C@H](C)C2)c2ccc(C)cc2)cc1Br 10541443 YEYYBUCCRJOZON-KRWDZBQOSA-N 495.439 4.220 0 40 JIAB Cc1sc2ncnc(N3CCC(C(=O)N(C)Cc4ccccc4N4CCOCC4)CC3)c2c1C 10901021 SOTSUYCRSMUFGD-UHFFFAOYSA-N 479.650 4.020 0 40 JIAB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1 12140051 BCCAQORTGUINDM-UHFFFAOYSA-N 465.575 4.493 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@@H](C(=O)NC(C)(C)C)c3ccc(C)o3)n2)cc1 12478285 CWUJKVMVVGOESB-XMMPIXPASA-N 486.576 4.239 0 40 JIAB COc1ccccc1-c1cc(CN2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)on1 12734330 NOIPSGDMLOPGCL-UHFFFAOYSA-N 482.389 4.164 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc(Br)c2)cc1)S(=O)(=O)c1cccs1 12991626 MVTHATHPVHZWOD-UHFFFAOYSA-N 481.393 4.353 0 40 JIAB Cc1cc(C(=O)COC(=O)C[C@](O)(c2ccccc2)C(F)(F)F)c(C)n1CC(F)(F)F 12995477 NRFUTBNLZCEDPC-SFHVURJKSA-N 451.363 4.233 0 40 JIAB Cc1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1S(=O)(=O)N(C)C 13008622 WJIHTHYQECPQCK-UHFFFAOYSA-N 480.615 4.471 0 40 JIAB COc1ccc2c(C)cc3nnc(SCC(=O)N4CCC[C@H]4c4ccc5c(c4)OCCO5)n3c2c1 13063273 IUAQAFLNZUZPRW-FQEVSTJZSA-N 490.585 4.427 0 40 JIAB Brc1ccc(OCc2nn3c(-c4cncc(Br)c4)nnc3s2)cc1 13730423 AHZDEQLFPGFOLR-UHFFFAOYSA-N 467.146 4.352 0 40 JIAB CC(C)C[C@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 13856074 BYEXFDFSTFLUGE-ANXVLAMFSA-N 487.596 4.452 0 40 JIAB O=C1O[C@@H](c2ccccc2)Cc2cc(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)ccc21 14114783 OXJGACVUHZGZEW-RUZDIDTESA-N 467.525 4.261 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)N(Cc1ccccc1)Cc1ccco1 14233113 DIFHIQPLANUTKV-UHFFFAOYSA-N 479.536 4.304 0 40 JIAB Cn1ccnc1[C@@H](NC(=O)C[C@@H]1Sc2ccc(C(F)(F)F)cc2NC1=O)c1ccc(F)cc1 14405853 JGRRADUHJPFNDY-HKUYNNGSSA-N 478.471 4.287 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3Br)CC2)c(C)c1 14413710 YRWSANLMSMZENC-UHFFFAOYSA-N 465.413 4.414 0 40 JIAB COc1cccc(CCC(=O)N2CCN(c3nc(-c4ccc(C)cc4)cs3)CC2)c1OC 15109154 XZXOPLGEFWREOB-UHFFFAOYSA-N 451.592 4.417 0 40 JIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)c(OC)c1 15518866 AQLUGUQEELGDJB-LJQANCHMSA-N 475.471 4.079 0 40 JIAB CCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21 17083381 VEEFZOOSFNNIHC-IBGZPJMESA-N 467.157 4.429 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(OCc3cn4ccccc4n3)cc2)N2CCCC2)cc1 17911916 DYIBVEMANSQFBW-AREMUKBSSA-N 470.573 4.489 0 40 JIAB COc1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1OCc1c(C)noc1C 18045177 HZHIKCDFUIDAEI-UHFFFAOYSA-N 490.482 4.255 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(OC)cc1 19932077 WLQMFBCRNOZDLY-QGZVFWFLSA-N 478.920 4.401 0 40 JIAB COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCN(Cc2cccc(OC)c2)CC1 20274254 KKTLSSBZYWLQDI-UHFFFAOYSA-N 497.592 4.106 0 40 JIAB CC[C@H](C(=O)Nc1nn(Cc2cn(CC)nc2C)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607643 RNUBLBBLCNKEKP-MRXNPFEDSA-N 483.926 4.403 0 40 JIAB CCn1c(C)cc(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(C)n(CC)c3C)n2)c1C 21461891 YXRTZPQDTVDSBT-UHFFFAOYSA-N 493.560 4.037 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)c(C(=O)OCC)c1C 22079055 XSVKPUAYRLLILZ-UHFFFAOYSA-N 473.576 4.343 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccc(F)cc1)c1ccccc1 22536182 SGEXZSXMHNZBJR-SFHVURJKSA-N 456.539 4.215 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)ccc21 23187308 HPKYLFQZZGEUOU-UHFFFAOYSA-N 462.575 4.249 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCc3ccc(F)cc3Cl)nc2c1 23598564 XPJIPVFWUHMXMH-INIZCTEOSA-N 462.930 4.447 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1Br 23863566 AHKCLTTXNUPNQJ-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)nc1C 24193059 YROSLPFBPLMCHI-SFHVURJKSA-N 498.582 4.186 0 40 JIAB O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CCCN(C(=O)c2cccc3ccccc23)C1 24625293 HBRHGDDEXJWHMU-XMMPIXPASA-N 452.558 4.253 0 40 JIAB CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)[C@H](NC(=O)C23CC4CC(CC(C4)C2)C3)C(C)C)c1 24762767 ORYNNWCNFSKXTH-RTUAHOQCSA-N 492.620 4.345 0 40 JIAB CCc1cccc(C)c1Nc1nnc(SCC(=O)NCc2ccccc2CN2CCOCC2)s1 27843077 PDALGTJDMHRNSV-UHFFFAOYSA-N 497.690 4.393 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 30849035 RGQLTIYJOQWLMC-JOCHJYFZSA-N 495.110 4.364 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1 32640356 BJEGHFVDUJMAGZ-ZWKOTPCHSA-N 484.430 4.015 0 40 JIAB COc1ccc(-n2c(S[C@H](C)c3nnnn3-c3ccccc3)nc3ccccc3c2=O)cc1OC 32915344 AEOQPVVHPAOWMN-MRXNPFEDSA-N 486.557 4.232 0 40 JIAB O=C(NCc1ccc(OCc2cccnc2)cc1)c1nn(-c2ccccc2)c(=O)c2ccccc12 32930325 QKHRUDPARSIXLB-UHFFFAOYSA-N 462.509 4.290 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287501 AZMHQQUDVQLBSY-UHFFFAOYSA-N 456.955 4.301 0 40 JIAB CCCCOc1ccc(-c2nc3s/c(=C/c4ccc(Br)cc4)c(=O)n3n2)cc1 35375776 XVLWQDDVBGFTMK-QGOAFFKASA-N 456.365 4.307 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccccc1)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 36370279 QCOYPPMEIZENAO-WZONZLPQSA-N 459.612 4.118 0 40 JIAB COc1ccccc1CN(C)C(=O)[C@H](C)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 44886605 QGRLVHXKNIMVMY-IBGZPJMESA-N 468.575 4.301 0 40 JIAB CCOc1ccccc1NS(=O)(=O)c1cc(-c2nn(CC)c(=O)c3c2CCCC3)ccc1OC 46027853 IUGIFIDQPHISNI-UHFFFAOYSA-N 483.590 4.017 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c(OC)c1 57313073 TYKDNWSVNUNOSY-UHFFFAOYSA-N 459.911 4.329 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NC2CCN(C3CCN(C)CC3)CC2)cc1 58104776 FUPJPLNGHIBSQL-UHFFFAOYSA-N 474.649 4.451 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccc(S(=O)(=O)N4CCCCC4)cc3s2)cc1 59417634 DQASJCZMJBTAOF-UHFFFAOYSA-N 477.633 4.210 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2)Cc2ccccc2)cc1OC 59516199 ACNKKDQXXJPMID-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB CCc1sc(-c2nnc(CN3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)cc1C 62734742 UZIJEAWLKOLSAM-UHFFFAOYSA-N 497.024 4.190 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(O)n2)c(C)c1 64774578 QCKBVSQNCNCAFJ-UHFFFAOYSA-N 451.552 4.186 0 40 JIAB Cc1ccc(F)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21 67318419 XZCPURPREDTQAF-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB COc1cc2c(cc1OC)CN(Cc1cc(=O)c(OCC(=O)c3ccc(Cl)cc3)co1)CC2 70666649 LUKCUYWVYXTTHI-UHFFFAOYSA-N 469.921 4.130 0 40 JIAB biogenic COc1ccc(Cl)cc1C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-n2cc[nH]c2=S)c1 72277351 NWYDQNPDUAVOJC-SFHVURJKSA-N 456.955 4.440 0 40 JIAB COc1ccc(CN(C)C(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1 89568285 KGJBFXVGYFUJMI-UHFFFAOYSA-N 467.522 4.359 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4c(C)c(C)c(C)c(C)c4C)CC3)c2cc1C 89608939 HIMJJCCNFMIYBF-UHFFFAOYSA-N 482.646 4.458 0 40 JIAB COc1cc(NC(=O)CN2C(=O)CC(c3ccccc3)=Nc3ccccc32)cc(OC)c1OC 101354176 JIAVXIMENXNBCX-UHFFFAOYSA-N 459.502 4.209 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102162789 BOGOVMWWRNKROX-KCAOPCNBSA-N 484.552 4.309 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 102271307 DSVMPOZREJVMJZ-KTYQWQPMSA-N 487.574 4.306 0 40 JIAB CCCOc1ccc(CN(CCC)C(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1OCC 102844158 VDUZLLZCURSZAE-OYRHEFFESA-N 458.599 4.178 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\NCCN(C(C)C)C(C)C)c3ccccc3C2=O)cc1 103004008 ODKYRRKDXGPLEV-ULJHMMPZSA-N 463.578 4.100 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)C[C@@]32O)C1 169373499 NHHVQEFHQTULER-FNDUVYROSA-N 486.605 4.354 0 40 JIAB CNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525360 MJEQCZDZWVPGIU-DEOSSOPVSA-N 452.938 4.244 0 40 JIAB COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)C)cc3)no2)c1 223617689 DTWMHIDUIXSBKS-UHFFFAOYSA-N 463.943 4.121 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H](CC)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 224037659 NFSVZYSSLYRTNN-FOIQADDNSA-N 453.004 4.333 0 40 JIAB C[C@@H](CNC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1)c1ccccc1 224194395 QWSOPWYMRCPVOT-IBGZPJMESA-N 469.582 4.172 0 40 JIAB CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c1 225907807 RIFHBSDDZYQQQP-INIZCTEOSA-N 470.422 4.061 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN2CCC([C@]3(C)CCCCN(C(C)C)C3=O)CC2)c(Cl)c1 257252209 JTXYSXGWZAPPFT-VWLOTQADSA-N 477.049 4.376 0 40 JIAB CCC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl 408562491 QCUGKEDXPHTVLE-INIZCTEOSA-N 450.988 4.165 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)cc3C)C(=O)[C@@H]2C1 408638360 BZYFNOPFNXYEFL-BULFRSBZSA-N 492.959 4.453 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cc(C)ccc5C)C4)c3)C(=O)[C@@H]2C1 408639342 FTGAHKPNDRQLSP-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)c1 408648141 JQYNJJBZFKGIDG-CVAIRZPRSA-N 468.937 4.010 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1 408655872 SACPGNPVKHKUSA-CALCHBBNSA-N 457.313 4.185 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1C(=O)N1CCCCCC1 408693300 NDRVDQMZHRHDSF-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1 408749196 FJXQOCOIOJUBDH-WJWAULOUSA-N 491.594 4.347 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3cccc(OCc4ccccc4F)c3)C2=O)cc1 409021998 HISBYIQIEVDAQF-OEAKJJBVSA-N 459.477 4.245 0 40 JIAB Cc1ccc(N2C(=O)S/C(=C\c3cn(CC(=O)NC[C@H]4CCCO4)c4ccccc34)C2=O)cc1 409125802 FIEFWIKJMBGDBS-XBPUZACXSA-N 475.570 4.486 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(Cl)cc2Cl)C1=O)N1CCN(c2ccccc2)CC1 409206800 PZDLICCXDTXSDX-XDHOZWIPSA-N 476.385 4.379 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C1=O 409232815 SDLLQVJUHWHFLY-GZTJUZNOSA-N 480.277 4.312 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(I)c1OCc1ccccc1 409241121 RJXPDGFDGZTHEH-GZTJUZNOSA-N 492.313 4.182 0 40 JIAB C[C@@]1(O)CCN(C(=O)NC2CCCCC2)[C@@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 514290257 WVHNBPKIHNWORW-JCYRPKCISA-N 453.558 4.164 0 40 JIAB biogenic,in-vitro O=C(COc1ccc2c(c1)OCCO2)N1CCN(Cc2ccccc2)CCCNc2ccccc2C1 643554192 NCPOXTCYCBZZGZ-UHFFFAOYSA-N 487.600 4.183 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)Cc3ccccc3)CCO2)C1=O 643556616 NSFXGPMTGCGNEB-GDLZYMKVSA-N 478.633 4.261 0 40 JIAB CN1CC2(CCCCc3ccccc3OCCCC1=O)CCN(C(=O)CCN1CCCC1)CC2 643563833 ZIHNZIMKDCXYEP-UHFFFAOYSA-N 469.670 4.125 0 40 JIAB COc1ccc(-c2[nH]c(-c3cc4cc5c(cc4nc3O)OCO5)nc2-c2oc(C)cc(=O)c2O)cc1 1547138445 AREOPIZQALLOFC-UHFFFAOYSA-N 485.452 4.369 0 40 JIAB biogenic CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(I)o1 684398 TWELIANBHRDQBN-KRWDZBQOSA-N 494.314 4.292 0 40 JIAB Cc1cc(C)nc(SC2=C(NCc3ccccc3Cl)C(=O)N(Cc3ccccc3)C2=O)n1 959909 RQVPVKYYWIIUHU-UHFFFAOYSA-N 464.978 4.409 0 40 JIAB CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OC(=O)N1CCOCC1 1322404 PNEKSKYRZQVUIA-UHFFFAOYSA-N 465.502 4.323 0 40 JIAB biogenic O=C(Nc1ccc(C(F)(F)F)cc1)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O 1391164 JGYONLFUWWKGJN-UHFFFAOYSA-N 452.335 4.489 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCc4ccccc4)CC(=O)N32)c1 2109965 LGKMZSAZHZXZTD-LBNVMWSVSA-N 465.553 4.104 0 40 JIAB biogenic O=c1c(Cl)c(N2CCN(c3cccc(Cl)c3)CC2)cnn1-c1nc2ccccc2s1 2210215 NISXNVUUXRWKSV-UHFFFAOYSA-N 458.374 4.476 0 40 JIAB COc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1NS(=O)(=O)c1ccc(F)cc1 2653281 UVENOADLHGNQRJ-QDEBKDIKSA-N 470.478 4.016 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1 2723425 MLRFKDYHJWVEIJ-HUUCEWRRSA-N 474.970 4.309 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)ccc1Br 3294280 YMGQGCSQJRUYIU-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N2c3ccccc3C[C@H]2C)cc1 3332262 LBXIWUQFHQIHKZ-LJQANCHMSA-N 450.560 4.258 0 40 JIAB COc1ccc(-c2nnc(SCc3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)o2)cc1 3356668 SZCBOSIFZSCFCR-UHFFFAOYSA-N 456.480 4.113 0 40 JIAB CCCCOc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1 4122772 QYTFJSAKKQXHQG-UHFFFAOYSA-N 487.494 4.398 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 4647780 YOQKOZSDWGZIRA-KRWDZBQOSA-N 470.522 4.427 0 40 JIAB O=C(OCc1cc(=O)n2nc(C3CC3)sc2n1)c1ccc(NC(=O)c2ccccc2Cl)cc1 8606990 SZGKOSINBMONOL-UHFFFAOYSA-N 480.933 4.291 0 40 JIAB O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCCCC2)cc1 8683792 LKRFPEPOHWCGGW-UHFFFAOYSA-N 451.592 4.151 0 40 JIAB aggregator COc1ccc(-n2nc(C(=O)N3CCCC3)/c(=N/C(=O)c3ccc(Cl)cc3Cl)s2)cc1 8767880 RNNGFPIYIKPXRR-GFMRDNFCSA-N 477.373 4.226 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1C 8826378 BFQFXIFQZILBQE-QFIPXVFZSA-N 471.586 4.046 0 40 JIAB COc1ccc(CCN2C(=O)c3cccc4c(C(=O)N5CCCCC5)ccc(c34)C2=O)cc1OC 8829892 MRWOGWMLFAQLHW-UHFFFAOYSA-N 472.541 4.322 0 40 JIAB CCCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)cc1OCC 8845422 UFCROLHEBVFGJK-VWLOTQADSA-N 465.550 4.470 0 40 JIAB CCN(CC)C(=O)[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)c1ccccc1 8988603 ACTKYDAMLMERMN-KNQAVFIVSA-N 451.592 4.277 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)CC2 9127471 AMFLJXVRXUGXGO-DEOSSOPVSA-N 474.557 4.126 0 40 JIAB O=C(NCCc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 9338002 AICAHUDRQYEVNS-UHFFFAOYSA-N 488.491 4.355 0 40 JIAB CC(C)c1ccc(NC(=O)CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)cc1 9348441 RKBIHAQWDWCBHC-QFIPXVFZSA-N 451.567 4.227 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5[C@H](c6ccccc6)c6sc(=O)[nH]c6S[C@@H]54)[C@H]3C2=O)cc1 9408652 YSRSVZLQFZSWCP-SPKZCENISA-N 474.607 4.423 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1nn(Cc2ccccc2)c(=O)c2ccccc12 9467484 PIHCQUYUQPBDTJ-QFIPXVFZSA-N 458.587 4.073 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2ncccn2)c1 9491156 XZAQQHWEZSCXAZ-UHFFFAOYSA-N 462.984 4.076 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CC(C)(C)OC3 9510514 DPBXJUOTYRRUSA-UHFFFAOYSA-N 499.687 4.363 0 40 JIAB COc1ccccc1-c1noc(CN(c2ccc(C)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)n1 9548881 NRFIUZUTCSGSBX-UHFFFAOYSA-N 493.541 4.220 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc(-n4ccnc4)cc3)cc2)cc1 9549591 DHKCBPMMRDLUBA-SFHVURJKSA-N 488.569 4.367 0 40 JIAB CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 9587047 IETVZEBIVNWSIB-UHFFFAOYSA-N 460.502 4.385 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccc(N4CCOCC4)cc3)c3ccccc3C2=O)cc1 9613368 DFXFCHIONDGZAK-XHPQRKPJSA-N 497.551 4.340 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3COc4ccccc4O3)ccc2C)c(C)c1 9613496 VUQWXABTWMTGGX-QFIPXVFZSA-N 452.532 4.191 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1OC 9663457 QHJHKFAELFMYTK-UHFFFAOYSA-N 453.878 4.384 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1 9665211 COTGUXXMNWBUQK-UHFFFAOYSA-N 494.356 4.009 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1 9738851 IXGRTGPZLOSFMM-UHFFFAOYSA-N 458.561 4.159 0 40 JIAB Cc1cccc(NC(=O)[C@@H](OC(=O)c2cccc(C)c2)[C@@H](OC(=O)c2cccc(C)c2)C(=O)O)c1 9973789 PHLHPVWAFUTEHR-XZOQPEGZSA-N 475.497 4.086 0 40 JIAB CCOc1cccc(NC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 10294691 SUGGMVPMGMUQBV-UHFFFAOYSA-N 454.548 4.069 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2ccccc2c(=O)n1C[C@@H]1CCCO1 11363646 QKVJXLCRYYGHRH-FQEVSTJZSA-N 465.619 4.495 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751628 BUBDXRKRGRUBLB-SFHVURJKSA-N 490.379 4.223 0 40 JIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 11766962 VXSJWPFTTSBBEQ-UHFFFAOYSA-N 463.538 4.462 0 40 JIAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1cc(C(F)(F)F)ccc1OC)C(F)(F)F 12412256 QCJZRGOOVHWRNJ-GOSISDBHSA-N 464.362 4.378 0 40 JIAB O=S(=O)(c1ccc(Sc2nc(-c3ccncc3)n[nH]2)nc1)N1CCC(Cc2ccccc2)CC1 12562060 DKGPGNNQXDSITQ-UHFFFAOYSA-N 492.630 4.056 0 40 JIAB O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1 13016555 BRZLNGCRUOIWQZ-UHFFFAOYSA-N 462.447 4.172 0 40 JIAB COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(Cc3ccccc3)c3cccc(C)c3)C2=O)cc1OC 13040885 LJEAYGPQEVELGY-NDEPHWFRSA-N 487.556 4.013 0 40 JIAB COc1ccc2cc([C@H](C)C(=O)N3CCN(CC(=O)Nc4cccc(C)c4C)CC3)ccc2c1 13101608 HZIHVCZHAZELTO-NRFANRHFSA-N 459.590 4.352 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)s2)cs1 13117371 FRLKEGDDMJTXLN-UHFFFAOYSA-N 473.601 4.182 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1C 13649492 FVKRLJOPIDKBIB-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB COc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(OC)c1 13679421 XBXISFIQSJXPJU-CQSZACIVSA-N 487.405 4.191 0 40 JIAB CC(C)(C)c1nnc2sc(SCC(=O)N(Cc3ccco3)C3=CCCCC3)nn2c1=O 14197855 YBLOEFZMRPOWKP-UHFFFAOYSA-N 459.597 4.015 0 40 JIAB COc1ccc(/C=C/C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1 14275228 YRUBQFSQUVKDBR-QPJJXVBHSA-N 486.185 4.452 0 40 JIAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc1Cl 15783318 AHCQAAMZFPCVJG-IBGZPJMESA-N 456.955 4.335 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2CC(=O)Nc2ccc(OC)cc2)cc1 16957238 JQPYOIPTIXYVIR-DEOSSOPVSA-N 473.529 4.378 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)c1C(=O)N1CCOCC1 18269880 WWTPUBCSNHREBI-WANOEJIPSA-N 480.630 4.466 0 40 JIAB CCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1Cc1ccc(OC)cc1 19526640 BCBNREZWXZSQAP-MHZLTWQESA-N 494.599 4.491 0 40 JIAB CSc1nc(N2CCCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CC(C)(C)OC4 20357473 JPJLEIWYZRKOMN-UHFFFAOYSA-N 471.652 4.250 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccccc1 20456100 YWLWDAJUASXKEJ-HSZRJFAPSA-N 487.419 4.429 0 40 JIAB COC(=O)c1ccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccc(Br)cc2F)cc1 20733052 OTYTZWWBFJSKEZ-LJQANCHMSA-N 473.302 4.278 0 40 JIAB O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(-c2ccc(Br)cc2)cc1 20817331 RNMHRVYUNGHXIH-UHFFFAOYSA-N 456.317 4.144 0 40 JIAB Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(N4CCCC4=O)c(C)c3)CCCC2)cc1C 21598032 MOAPLDBGPZRHGY-UHFFFAOYSA-N 454.592 4.464 0 40 JIAB Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)n(C[C@@H]2CCCO2)c1C 22092496 XACSTCPEKNQWIR-GBXCKJPGSA-N 473.639 4.446 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c1C 22835797 QMLURJOCMZIQTD-UHFFFAOYSA-N 473.499 4.129 0 40 JIAB C[C@H]1Sc2ccc(C(=O)N3CCN([C@H](C)c4nc5ccccc5s4)CC3)cc2NC1=O 23919980 ZOFWYFCTGDNCPH-HUUCEWRRSA-N 452.605 4.248 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCc1c(C)nc2c(C(N)=O)ncn2c1C 25990176 IXBIGFDIOFONDZ-UHFFFAOYSA-N 485.588 4.005 0 40 JIAB O=C(Cn1c(=O)nc(-c2cccs2)c2nc(N3CCCC3)sc21)Nc1ccc(F)cc1F 32615288 CTTUYZWUEYSCGC-UHFFFAOYSA-N 473.530 4.099 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1cccc(F)c1)N2c1ccc(Br)cc1F 32639848 OWCIGOPXNHYAKT-DOTOQJQBSA-N 473.364 4.002 0 40 JIAB O=C(CSc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 34887905 NGDOTFKYJKQGFJ-UHFFFAOYSA-N 450.545 4.161 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cc3c(C)ccc(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313521 LKVJRBROBVQQGU-AREMUKBSSA-N 469.541 4.345 0 40 JIAB CC1=C[C@@H](CNC(=O)c2ccc(F)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442808 NFAYWJZHUOMMQG-ZJOUEHCJSA-N 451.546 4.436 0 40 JIAB biogenic,in-vitro COC(=O)Cc1c(C(=O)OC)sc2nc(CN3CCC(CCc4ccc(C)cc4)CC3)nc(O)c12 36033857 XICZGWZDUIMVDH-UHFFFAOYSA-N 497.617 4.052 0 40 JIAB CCCCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@@H]2c2ccc(OC)cc2)s1 36357973 CLQKYXRVSLMOIY-NHCUHLMSSA-N 450.564 4.439 0 40 JIAB COc1ccc(CC(=O)N2CCN(c3nc4ccc(OC(F)(F)F)cc4s3)CC2)cc1OC 38522208 OXKDHBLYESXWGT-UHFFFAOYSA-N 481.496 4.103 0 40 JIAB COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1 40033036 TXFVNHYEZOXLGW-CMISJSSVSA-N 480.589 4.336 0 40 JIAB CCOC(=O)C1=C(C[n+]2ccc(Cc3ccccc3)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1 40062427 JGFMAHNAIRHEFH-DEOSSOPVSA-O 462.957 4.090 0 40 JIAB Cc1sc2nc(CN3CCCCC3)nc(NCC[C@@](O)(c3nccn3C)C(F)(F)F)c2c1C 40105310 URNZTYNUAQKESZ-OAQYLSRUSA-N 482.576 4.280 0 40 JIAB O=C1c2ccccc2C(=O)N1CC1CCN(Cn2nc3sc4ccccc4n3c2=S)CC1 40149176 QSSKXDICHDQEQD-UHFFFAOYSA-N 463.588 4.046 0 40 JIAB Cc1ccc(-c2nn(CN3CCC[C@H](C(=O)Nc4ccc(Cl)cn4)C3)c(=S)n2C)cc1 40149220 SFYFKAQWKYRWJX-KRWDZBQOSA-N 457.003 4.283 0 40 JIAB CC1CCN(CCCCNS(=O)(=O)c2ccc(Br)cc2Br)CC1 40156728 RZFLPQUCELYZCA-UHFFFAOYSA-N 468.255 4.002 0 40 JIAB Cc1cccc(-n2c(N3CCCC3)nc3cc(C(=O)N4CCN(c5ccccc5)CC4)ccc3c2=O)c1 48990437 NGQCPGLSGXGEPX-UHFFFAOYSA-N 493.611 4.257 0 40 JIAB COc1ccc(NC(=O)c2cn(Cc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3)cn2)cc1 49422189 OITDAYGKVVBHME-UHFFFAOYSA-N 486.528 4.462 0 40 JIAB COC(=O)[C@H]1CCCCN1Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S 57364740 FNNHDJPFJVCMFJ-OAQYLSRUSA-N 461.547 4.468 0 40 JIAB CCCn1c(SCC(=O)NCc2ccccc2Br)nc2ccsc2c1=O 57478520 MCTJNKBZTMLPCB-UHFFFAOYSA-N 452.399 4.039 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(C)c2C)CC1 61872424 GLTYHTDLBFDNEJ-KRWDZBQOSA-N 468.985 4.374 0 40 JIAB CCOc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCC1 62734779 LVFHLTXDGMKWPD-UHFFFAOYSA-N 493.629 4.188 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C)c3)n(CCc3ccccc3)c(=O)c21 64817076 GJWVEURQTWZHJM-UHFFFAOYSA-N 461.591 4.203 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 89942376 OZBNHGXPJFBWIR-MSOLQXFVSA-N 464.031 4.187 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)c(OC)c1 95945285 ZXPULRGJBCWGHU-JOCHJYFZSA-N 482.558 4.261 0 40 JIAB CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2[C@@H]3CC[C@H](C3=C(C)C)[C@@H]2C1=O 100469595 ZOWFYCUQIGXTKQ-VLRIOREASA-N 451.350 4.159 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 101175887 DVOGOCFWCLXQJE-GDKPVDCVSA-N 474.607 4.423 0 40 JIAB CCCCOc1ccc(OC(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102077300 HUMWHQLCZUNJEO-ZUZUSLRPSA-N 485.580 4.435 0 40 JIAB O=C(COc1ccc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc1)N1CCOCC1 214870658 IBVWEXQDTGLJHJ-LFVJCYFKSA-N 488.565 4.314 0 40 JIAB CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223529166 PPGAWBGZSDUQKQ-MHZLTWQESA-N 476.573 4.161 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Cc2ccncc2)cc1)c1cccc(Cl)c1Cl 223713307 MZJPCEBUINPTJL-UHFFFAOYSA-N 464.374 4.384 0 40 JIAB CCCc1ccc(OCCNC(=O)CCCN(c2cccc(SC)c2)S(C)(=O)=O)cc1 224804567 LCALSDDLARWGGR-UHFFFAOYSA-N 464.653 4.102 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(Sc3ncccn3)cc(N3CCC(C)CC3)n2)cc1 225943836 NUXWKKZDNMUBEI-UHFFFAOYSA-N 465.652 4.449 0 40 JIAB CN(C(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 226003521 GRDRRCUHWRLCHM-UHFFFAOYSA-N 460.958 4.376 0 40 JIAB CCN(CC(=O)Nc1c(C)cc(Br)cc1C)S(=O)(=O)c1ccc(OC)c(C)c1 226076684 PXUGQOJSWYPFNE-UHFFFAOYSA-N 469.401 4.032 0 40 JIAB Cc1cc(C)cc(C2(C(=O)N3CCC[C@](C)(c4nc(C)cc(N(C)C)n4)C3)CCOCC2)c1 257208354 BLVPUVQBMUWQEN-SANMLTNESA-N 450.627 4.096 0 40 JIAB COCCOc1cc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC 257258691 KVCMOMFJBNLXQW-HSZRJFAPSA-N 492.616 4.074 0 40 JIAB CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cn2c(C)cccc2n1 257290278 QCGRMWHBLIGDNB-CPIYQPHESA-N 456.590 4.258 0 40 JIAB CC(C)CN1C(=O)C2(CCN(Cc3ccc(OCC(=O)O)cc3)CC2)C[C@H]1Cc1ccc(F)cc1 257315748 VCPKTDKEGFDPLH-XMMPIXPASA-N 482.596 4.371 0 40 JIAB COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 260710198 DQUGBGPWXCASSV-KRWDZBQOSA-N 490.073 4.410 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1 260728343 ALMFUHQCYWFKDR-ZBFHGGJFSA-N 453.391 4.372 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)N1c2ccccc2C[C@H]1C 260736997 JOVFYCPEBUYITL-LJQANCHMSA-N 462.571 4.103 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408561613 UDCFALSTIONPTP-LJQANCHMSA-N 450.894 4.147 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)NCc1ccccc1Cl)C1CCCCC1 408617530 BKKXETLSAAMJBB-UHFFFAOYSA-N 465.015 4.297 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)c1 408619185 MVWJZXGWVHWPHW-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1 408626961 YQCMUQIOOPFMKC-UHFFFAOYSA-N 454.548 4.201 0 40 JIAB CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC 409091569 VHJBKURJJNGLKT-LZYBPNLTSA-N 472.357 4.234 0 40 JIAB COc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccc(I)cc1 409194991 RVTFLMXZZJGOTA-OVCLIPMQSA-N 498.704 4.055 0 40 JIAB COc1ccc(OC)c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Br)C2=O)c1 409342047 CZAWDZLBCGPXMR-LICLKQGHSA-N 477.336 4.141 0 40 JIAB Cc1ccccc1OCC(=O)N1C[C@H]2OCCCCCCCCN(C)C(=O)c3ccccc3O[C@@H]2C1 643582250 PNMVOWPOVXZRKT-KAYWLYCHSA-N 494.632 4.475 0 40 JIAB O=C(COc1ccc(Br)cc1Br)NC(=S)N1CCCc2ccccc21 676387 OKKBFUNZYZSYRB-UHFFFAOYSA-N 484.213 4.444 0 40 JIAB aggregator COc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Br)c1OC(C)=O 835776 VOENSPHDGJQXKU-NVNXTCNLSA-N 495.123 4.490 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(OC)cc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 959677 QBASUAXYOLUUJE-UHFFFAOYSA-N 480.521 4.361 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3cccs3)C3CC3)C2)cc1Cl 1363753 SBFGGTPYOCLIDU-INIZCTEOSA-N 453.029 4.302 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 1375198 KMBWYXIVTQQRIU-QHCPKHFHSA-N 459.598 4.435 0 40 JIAB COc1ccc2c(c1)c(C(=O)CN1C[C@@H]3C[C@@H](C1)c1cccc(=O)n1C3)c(C)n2Cc1ccccc1 2091358 WFRREHKBEBXWBX-GOTSBHOMSA-N 481.596 4.470 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(CC)cc(=O)oc2c1C 2092134 KHTLOKFHBBVEPZ-NRFANRHFSA-N 471.575 4.415 0 40 JIAB biogenic COc1cccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1OC 2235191 YUNGQRVXCNLOBY-KRWDZBQOSA-N 469.906 4.373 0 40 JIAB CSc1nc(NCCOCCO)c2sc3nc(CC(C)C)c4c(c3c2n1)CC(C)(C)OC4 2452306 ZDGLMILTDLZWQM-UHFFFAOYSA-N 476.668 4.432 0 40 JIAB Cc1ccc(Cl)c(OCn2ccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)n2)c1 2809123 UZRJAUHKNYKGFB-UHFFFAOYSA-N 456.897 4.325 0 40 JIAB COc1ccc(CNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 3383190 CELGLBHJZOUZOX-UHFFFAOYSA-N 466.603 4.401 0 40 JIAB CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](N)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 4758313 WEEZXTYSZCCMIM-RKJAVHAZSA-N 463.574 4.073 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3nc(SC(C)C)ncc3Cl)cc2)n1 8606766 MYPOHCZRMMVBNZ-UHFFFAOYSA-N 493.014 4.090 0 40 JIAB C1CCC(n2nnnc2C2(NC3(c4nnnn4C4CCCCC4)CCCC3)CCCC2)CC1 8751604 QRZBOPIQZCIRHY-UHFFFAOYSA-N 453.639 4.498 0 40 JIAB Cc1cc(C)c2c(c1)c(C)cc1nnc(SCC(=O)Nc3nc(C)c(C(=O)N(C)C)s3)n12 8845898 ZQLQBFGFSGHZCF-UHFFFAOYSA-N 468.608 4.005 0 40 JIAB Cc1ccc2c(COC(=O)[C@@H](Cc3ccccc3)NC(=O)c3ccccc3)cc(=O)oc2c1C 9128031 SCWYYRFJMXXGED-XMMPIXPASA-N 455.510 4.494 0 40 JIAB COc1ccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)cc1Cl 9212253 CIAPWIFKOHJUHS-UHFFFAOYSA-N 479.972 4.104 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1OC 9215588 WOZGKYCPGVXNOE-VFNWGFHPSA-N 455.894 4.188 0 40 JIAB Cc1sc2nc(SCC(=O)N(C)CC(=O)Nc3ccccc3Cl)n(C(C)C)c(=O)c2c1C 9217753 IEUZAHGSSBOQPJ-UHFFFAOYSA-N 493.054 4.498 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)c(Cl)c1 9252345 BLWATIPEBRJJCF-UHFFFAOYSA-N 498.432 4.414 0 40 JIAB O=C(CN1C(=O)c2ccccc2C1=O)O[C@@H](C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 9254423 JOTWCWVSBIDGDI-OAQYLSRUSA-N 482.414 4.225 0 40 JIAB COc1ccccc1C(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccs1 9260341 WHVSNAGWSKITKY-IBGZPJMESA-N 455.561 4.120 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(F)c(F)c4)nnc23)cc1 9283527 GWPUGDRIABAXSD-UHFFFAOYSA-N 491.523 4.410 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(c4cccc(C)c4C)CC3)c2)cc1 9283800 NLIAILWWFXQBPG-UHFFFAOYSA-N 493.629 4.100 0 40 JIAB CCCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OC 9409297 NJHAJCMQRFEAJM-RUZDIDTESA-N 465.550 4.288 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C(C)=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 9439672 LLJZAOCYYNUYDO-UHFFFAOYSA-N 482.558 4.049 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(OC(F)F)cc2)c1 9465960 NFORYMLPVVHEKO-UHFFFAOYSA-N 456.511 4.358 0 40 JIAB CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 9539869 UIVMAWUXUWWVHB-FQEVSTJZSA-N 469.454 4.087 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)=O)cc3)cc2)C2CC2)cc1 9579986 XKVFVHWQDMQFMG-UHFFFAOYSA-N 492.597 4.181 0 40 JIAB CCn1c(SCc2csc(-c3ccc(OC)c(OC)c3)n2)nc2cc(S(N)(=O)=O)ccc21 9645689 ISIZJKPXTOQBNI-UHFFFAOYSA-N 490.632 4.137 0 40 JIAB O=S(=O)(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccc(Br)s1 9672361 QQXBFQYVVAVWFT-UHFFFAOYSA-N 453.387 4.296 0 40 JIAB CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)NC1CCCC1 9725972 XJKABLWUWQSUEN-UHFFFAOYSA-N 463.607 4.292 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)C(=O)NCc2ccc(COCC(F)(F)F)cc2)c(C)c1 9756584 MUGXBIIENBCZAK-UHFFFAOYSA-N 451.489 4.471 0 40 JIAB COc1cccc(N2CCN(C(=O)c3cc(C)nc4c3cnn4Cc3ccc(C)cc3)CC2)c1 9847207 WNBMWULQURLGMA-UHFFFAOYSA-N 455.562 4.067 0 40 JIAB COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3ccccc3F)c2=O)cc1 10273888 WPSCEHPYEFTQDE-UHFFFAOYSA-N 461.493 4.409 0 40 JIAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)n2)cc1C 10337421 AVHLHJSGUIXENP-UHFFFAOYSA-N 489.594 4.306 0 40 JIAB CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10363623 QZAGLNLAFDDGSI-UHFFFAOYSA-N 483.565 4.182 0 40 JIAB CSCC[C@H](C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)N1C(=O)c2ccccc2C1=O 11917904 OGMKPPMJQVBGEF-GOSISDBHSA-N 452.532 4.085 0 40 JIAB CC(C)N(C(=O)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21)C(C)C 12062191 NDWMDTIMLTWFQB-FQEVSTJZSA-N 450.558 4.337 0 40 JIAB COc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 12543179 CCIZCFMIDIBOPV-UHFFFAOYSA-N 489.605 4.300 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)N(Cc1ccc(F)cc1)C1CCCCC1 12738664 KEGIOELDZZMDKY-UHFFFAOYSA-N 491.654 4.459 0 40 JIAB COc1ccc(-c2noc(CCCCCNC(=O)[C@H]3CCCN3c3ncnc4ccccc34)n2)cc1 12795026 FUJLQULAAREPFN-HSZRJFAPSA-N 486.576 4.186 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccn1)N(C(=O)c1csnn1)c1ccccc1Br 12871061 ZNVZREABNWYECF-IBGZPJMESA-N 486.395 4.143 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)cc1 12872373 XEIABGQEVKGWEV-UPVQGACJSA-N 467.481 4.358 0 40 JIAB biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)Sc1nnc(-c2cccnc2)n1N 13097828 BRNPDEUWHYBOSX-CQSZACIVSA-N 494.602 4.078 0 40 JIAB CCCN(S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1c(F)cccc1F 13129930 HWIKYLAZIILGJY-UHFFFAOYSA-N 477.860 4.427 0 40 JIAB CC(C)CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1cccs1 13506111 OVTFFRCXMRUVBW-OAQYLSRUSA-N 461.653 4.214 0 40 JIAB COc1ccccc1-c1ocnc1C(=O)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 13565431 QITHBGDPLLXDAO-UHFFFAOYSA-N 481.552 4.467 0 40 JIAB O=C(CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)Nc1cc(Cl)ccc1Cl 13572361 GEBYJOJSPSNSIS-OLZOCXBDSA-N 468.431 4.231 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)c(C)c1 13648301 WYDLPECMAHYYEY-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1 13670174 OJKFGSYLIRNMIK-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 13676843 HBDRPQCXWRUDSS-UHFFFAOYSA-N 469.390 4.377 0 40 JIAB O=C(NCCSc1ccccc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 13679326 DILLDIGMRIJXPJ-INIZCTEOSA-N 487.474 4.444 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)[C@@H](C(=O)c1c[nH]c2ccccc12)c1ccccc1 14019790 JWAWETUMSJVYFB-HFZDXXHNSA-N 490.629 4.397 0 40 JIAB COc1ccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14311923 QDWKSRBSRMDPFK-LJQANCHMSA-N 498.601 4.094 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 15825255 IARFLGGQGMPEIP-QGZVFWFLSA-N 457.621 4.233 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)cc1OC 15998636 PTGHIRZHMRUXGM-UHFFFAOYSA-N 464.284 4.105 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCCCOc3cccc(C)c3)c2)cc1 16277616 CBHJVHYATQSCCT-UHFFFAOYSA-N 468.575 4.028 0 40 JIAB O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(S(=O)(=O)c2ccccc2)CC1 17052712 DZAOOHOIRIBVQR-UHFFFAOYSA-N 465.358 4.400 0 40 JIAB O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1 17156332 SPIGTPCOMLKDEV-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2cc(C)cc(C)c2)cc1 20235170 FUNJKBQIFWHEIT-UHFFFAOYSA-N 452.532 4.144 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c(Cl)c1 20489113 AFEAJTUQSQHOIQ-UHFFFAOYSA-N 494.997 4.198 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccccc2)c(OC)c1 20765736 MHUSFQNBTNZWCG-UHFFFAOYSA-N 452.532 4.098 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 20802561 DSJKFMZWPKZIDY-RTBURBONSA-N 462.333 4.105 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)NCc1ccc(-c2ccc(Cl)cc2)o1 21338835 WNSNUBDJLUBBIE-UHFFFAOYSA-N 498.938 4.451 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O 21942518 KJDYTFMOBCYHLA-UHFFFAOYSA-N 453.951 4.352 0 40 JIAB O=C(CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O)Nc1ccccc1F 21942620 YXGRKTHXHBZVOP-UHFFFAOYSA-N 461.877 4.014 0 40 JIAB CCOc1ccc(Nc2ncccc2C(=O)OCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1 22062817 ZWRBUSPWFMNMNW-UHFFFAOYSA-N 474.517 4.146 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1)c1ccc(F)cc1 22536724 ONIBRSPAYGEZSW-ZWKOTPCHSA-N 456.539 4.121 0 40 JIAB CCc1nc2sc([C@@H](c3cccc(F)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854829 LUVMZQUCELJVJP-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB CCCC[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(Cc3nc4ccccc4s3)CC2)C1=O 22918562 VFQFHDGMTJBXSM-SANMLTNESA-N 477.634 4.009 0 40 JIAB O=c1ccc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)Nc4ccc(Cl)cc4)c3)ccc2o1 23015351 AMFRXYWHUJKTSK-UHFFFAOYSA-N 490.946 4.048 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc(CN3CCOCC3)cs2)cc1 25572195 FNLKTJODXYLNEG-UHFFFAOYSA-N 459.575 4.389 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(C)C)cc1C(=O)N1CCCCC1 26116336 XGSCZDJRHJDNAO-UHFFFAOYSA-N 489.663 4.221 0 40 JIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1 32095322 FGRLLKCYXAAYII-JTQLQIEISA-N 459.259 4.305 0 40 JIAB C[C@@H](NC(=O)CSc1nc2ncccc2c(=O)n1C[C@H]1CCCO1)c1ccc2ccccc2c1 32927133 LLRQJLRDOOHTRU-DYESRHJHSA-N 474.586 4.093 0 40 JIAB Cc1ccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cccc(Br)c4)c3)n2)cc1 33293116 NDYKLMZZYJXGHK-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3c4ccccc4C=CN3[C@@H](C(=O)C(C)(C)C)[C@@H]2C1=O 35305348 QYHBXRKBQHUVCN-DXBBTUNJSA-N 464.949 4.479 0 40 JIAB COC(=O)c1ccc(OC)c(NC(=O)N2CCc3[nH]cnc3[C@H]2c2ccccc2OC(F)(F)F)c1 40267887 OQXQFJZFSAIVOZ-HXUWFJFHSA-N 490.438 4.283 0 40 JIAB Cc1ccccc1OCC(=O)Nc1cc(Cl)ccc1OCc1cc(=O)n2ccsc2n1 41089495 RCEOEBBHFNDFDB-UHFFFAOYSA-N 455.923 4.314 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)c(Cl)c1 44946482 NNLSRVTUOAVXQD-HXUWFJFHSA-N 493.025 4.130 0 40 JIAB COc1cccc(CNC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(N4CCCC4)nc3c2)c1 48990407 DIJBUTIGTVNYEW-UHFFFAOYSA-N 472.520 4.064 0 40 JIAB CCOc1ccccc1NC(=O)c1cnc2scc(-c3cc(OC)ccc3OC)n2c1=O 64788069 BEEDBXLTGZGNJZ-UHFFFAOYSA-N 451.504 4.091 0 40 JIAB COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)[nH]3)n2CC(C)C)cc1OC 67190002 VWUNDCUHFIXZEI-UHFFFAOYSA-N 451.552 4.147 0 40 JIAB O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 90607146 LSLONVIHCPSIPP-UHFFFAOYSA-N 493.633 4.165 0 40 JIAB COc1ccc(OC)c(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1 101095374 WOTREAMTBGUSCZ-LRRHUSLNSA-N 473.957 4.428 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101219543 FNFXCVJZAPCFJI-ZEVJAHDQSA-N 488.540 4.380 0 40 JIAB CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1)C(C)C 102756473 PIQLQNBEKAEJKU-NBGIEHNGSA-N 478.655 4.078 0 40 JIAB CS(=O)(=O)Nc1ccc(Cl)c(C(=O)NCCSCc2c(F)cccc2Cl)c1 216289517 JRJNUEPQVHTZFI-UHFFFAOYSA-N 451.372 4.167 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Br)cc1 222890502 XXZSJEHONZWKHS-OAHLLOKOSA-N 465.363 4.299 0 40 JIAB O=C(NCCSC1CCCC1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1 223044051 WHCIHFHJDADHNJ-HNNXBMFYSA-N 479.495 4.327 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1cccc(OC)c1)C(=O)CSCc1c(F)cccc1Cl 223376181 IAUZZBNZXMKLLK-FQEVSTJZSA-N 452.979 4.274 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 223471388 FBQVYANTIOJTGU-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1OC 224201403 UEDRDZDVTZMYNN-IBGZPJMESA-N 498.601 4.094 0 40 JIAB C[C@@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 225676016 HBXOSAMPOQZDMR-NSHDSACASA-N 471.391 4.305 0 40 JIAB CC(C)(C)NC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1 225895794 PTITZLQWWIRRFK-UHFFFAOYSA-N 451.625 4.065 0 40 JIAB CC(C)(C)CNC(=O)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Br)cc1 226070015 WRJFSIYZNDHSOV-UHFFFAOYSA-N 487.847 4.456 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cccc(OCc2cccc(F)c2)c1 257215089 COQWJYAOHTWSSZ-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB COc1ccc(Cc2cnc([C@H]3CCCN(C(=O)COc4ccc(C)cc4OC)C3)o2)cc1 257264149 LTCZEBIAHKBFGH-FQEVSTJZSA-N 450.535 4.376 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3[C@@H](CCN3C(=O)c3cccc(Cn4ccnc4)c3)O[C@@H]21 257309204 TZYIREPVAYADIS-QENXHYHDSA-N 473.573 4.472 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c2ccccc2O1 260838952 FVJJRPZOICDZIE-LAUBAEHRSA-N 460.596 4.049 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(C)c(Cl)c2)CC1 408558044 IBFXDXVKHQRLTR-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 408618350 FTTSLSAUMJGJDO-DHZHZOJOSA-N 489.641 4.291 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409061069 USMJNIOVSDMIFR-UHFFFAOYSA-N 484.549 4.140 0 40 JIAB C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 409148832 SKEHTEXRCSTYQU-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 409408333 BRYOVQOSJIDITR-UHFFFAOYSA-N 452.576 4.394 0 40 JIAB Cc1c(C)n(C[C@@H](O)CN(CCCO)Cc2cccc(OCCN3CCCCC3)c2)c2ccccc12 585274573 YHKAPKWHCYSYMM-MHZLTWQESA-N 493.692 4.368 0 40 JIAB COc1ncccc1C(=O)N1CCCCCN(C)C(=O)c2ccccc2OC[C@@H]1CC(C)C 643564463 OYUXZFIDHYHKGS-FQEVSTJZSA-N 453.583 4.282 0 40 JIAB CC(C)CN1CCOCCOc2ccc(C(=O)NCc3cccnc3)cc2Cc2cccc(c2)C1 643580905 YDPHDGUPTHQVPF-UHFFFAOYSA-N 473.617 4.469 0 40 JIAB O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1C[C@H]2CC[C@H]1[C@H]1CN(Cc3ccccc3)C[C@H]21 656404652 BBBACFDRTKXDOH-MEUOBDGXSA-N 482.628 4.106 0 40 JIAB CC[C@H](CNC(=O)Nc1nc(CN2C[C@@H](C)O[C@H](C)C2)cs1)Oc1cccc(Cl)c1 1562153333 LJQPCOPASSJRHY-IIDMSEBBSA-N 453.008 4.385 0 40 JIAB CCOc1ccc2nc(NC(=O)CN3CCC[C@](O)(COc4ccc(C)c(C)c4)C3)sc2c1 2037916136 QOFCCITYISGZJR-RUZDIDTESA-N 469.607 4.156 0 40 JIAB COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc(OC)c1OC 919586 KHPKBYYILFXKNF-YVEFUNNKSA-N 466.416 4.415 0 40 JIAB Cc1c(NC(=O)c2c(N)n(-c3ccccc3)c3nc4ccccc4nc23)c(=O)n(-c2ccccc2)n1C 2358815 CAUSQKMXMCXNEN-UHFFFAOYSA-N 489.539 4.206 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2Cc2ccccc2)cc1Cl 2618852 MSFWECGMJDIMKA-OAHLLOKOSA-N 460.003 4.342 0 40 JIAB O=C1CN(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c2ccccc2N1 2640348 JWLVNHPJNIAVPE-UHFFFAOYSA-N 479.949 4.317 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cccc(OCc3c(C)noc3C)c2)c1C 2650644 ZZFBSSOOCWZACE-KRWDZBQOSA-N 468.506 4.420 0 40 JIAB COc1ccccc1-n1c(SCC(=O)Nc2cccc(Cl)c2)nc2c(c1=O)SCC2 2719845 MPUQPSGWNIRWDX-UHFFFAOYSA-N 459.980 4.274 0 40 JIAB COc1ccc(NC(=O)[C@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)c2cnccn2)cc1 3615445 PUATVPSZELXARU-DEOSSOPVSA-N 456.502 4.409 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccccc1 6089313 NPNIIBDAGKRHGC-UHFFFAOYSA-N 491.548 4.157 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)cc1 6599889 YOYWVLDWEGFHDM-UHFFFAOYSA-N 467.576 4.125 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nc3nc(C)cc(C)n3n1)CC2 8704030 WOJAJEYLBRPRGU-XMMPIXPASA-N 489.601 4.025 0 40 JIAB Cc1cc(NC(=S)NC(=O)COc2ccccc2C)c(C)cc1I 8831339 HPVFUIPPURDGSD-UHFFFAOYSA-N 454.333 4.108 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(Cc2cccnc2)c2nc3ccccc3s2)cc1 8842267 DYZIVBVUYNQMPH-JOCHJYFZSA-N 492.626 4.386 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccccc1)S(=O)(=O)c1ccccc1C(F)(F)F 8882353 LAEHAONOVQPXMM-UHFFFAOYSA-N 478.492 4.226 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1OCC 8915901 NIJSTDVOCGITID-QHCPKHFHSA-N 450.535 4.087 0 40 JIAB COCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(C)=O)nnc1-c1ccccc1Cl 8989468 LLTUPSXCHMPHMF-NRFANRHFSA-N 487.025 4.044 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2cccnc2)n1[C@@H]1CCCC[C@@H]1C 9053629 MBZVCMMOGLRTPW-OFAXGOBFSA-N 477.634 4.500 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)C1=O 9119914 GCZCXWOQRPWURR-AFJIDDCJSA-N 498.583 4.364 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)cc2)cc1OC 9125277 GZEYQMCJKTYRGH-UHFFFAOYSA-N 481.932 4.104 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)nnc1-c1cccnc1 9220307 FNIVBFBZTNYASS-SFHVURJKSA-N 484.585 4.494 0 40 JIAB CCN1C[C@@H](CN(C)CC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)Oc2ccccc21 9339430 PERTXNBYQOZRTP-JOCHJYFZSA-N 488.588 4.105 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)[C@@H](C)Oc3ccccc3)scc12 9381351 FWPUOJZASNUHJP-OAHLLOKOSA-N 463.515 4.030 0 40 JIAB COc1ccc(OC)c([C@@H]2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)c1 9382163 UOIRLDIXMMCKOY-FQEVSTJZSA-N 485.587 4.128 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)CCn2c(C)csc2=O)sc(C)c1-c1ccccc1 9464381 VKWDGFJYYRMVEV-UHFFFAOYSA-N 488.587 4.004 0 40 JIAB CCn1c(C)cc(C(=O)CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)c1C 9537073 RJOKRVHSQUOJKG-UHFFFAOYSA-N 451.473 4.081 0 40 JIAB O=C(CN1CCCC[C@@H]1c1nc2ccccc2s1)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 9666224 KXKNIYVDSZRZIK-TZIWHRDSSA-N 475.680 4.172 0 40 JIAB COc1ccc(CN(C)CC(=O)Nc2cccc(-c3nc4sc(C)c(C)c4c(=O)[nH]3)c2)cc1F 9671399 PZOUYLQOCNFNSE-UHFFFAOYSA-N 480.565 4.487 0 40 JIAB COc1cc(-c2nnc(CSc3ncnc4c3cnn4-c3ccccc3)o2)cc(OC)c1OC 9683516 FASJDIJJKOLASB-UHFFFAOYSA-N 476.518 4.184 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C[C@H]1CCCO1 9750870 QVSYQAVOZZWVAI-MRXNPFEDSA-N 479.558 4.451 0 40 JIAB O=C(c1ccc(Cl)cc1)c1ccc(OCC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 9795968 NIQZWGPAOSXINU-JOCHJYFZSA-N 483.973 4.170 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)s1 9836830 MNSJVXQZOFDABQ-MHZLTWQESA-N 473.598 4.021 0 40 JIAB COC[C@H](C)n1c(C)cc(C(=O)COC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c1C 9838067 AUMJUYNNIOVICN-KRWDZBQOSA-N 468.550 4.465 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccccc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1OC 9892237 FTGNXMVWVYBGSB-OAQYLSRUSA-N 477.492 4.209 0 40 JIAB Cc1ccccc1CN(C)C(=O)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2 9965626 PZVHQBSHYLGDIZ-UHFFFAOYSA-N 487.629 4.319 0 40 JIAB CN(CCCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C)c1ccccc1 10614532 ADJKCKMUWWOYHW-UHFFFAOYSA-N 478.643 4.397 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3COc4ccccc4C3)ccc2OC)cc1 12525985 ZAPXIZQXCBNMRU-GOSISDBHSA-N 482.558 4.085 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2ccccc2N2CCCC2)n1-c1ccc(F)cc1)N(C)C 12595158 YPRSGZGVQQJJDB-QGZVFWFLSA-N 468.602 4.360 0 40 JIAB Cc1ccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1C 12603311 LQMKCUIMGAQQCR-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cc1c(F)cccc1Cl 12632319 ZQLXMMUQBFDVSZ-UHFFFAOYSA-N 454.951 4.234 0 40 JIAB O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1 12732207 GPFOQKVKUBADNS-HNNXBMFYSA-N 499.445 4.339 0 40 JIAB CCC[C@@H](NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCC(=O)OC)c1ccccc1 12793675 PNUKHJFDXDXORZ-YLJYHZDGSA-N 467.591 4.098 0 40 JIAB CCCc1ccc([C@@]2(C)NC(=O)N(CC(=O)N[C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc1 12795365 DGLGAACSYYMNIG-HFVAVPBGSA-N 451.611 4.127 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)Nc1nc2c(s1)CCCC2 13146530 BOEQRTBAAAIAGJ-UHFFFAOYSA-N 467.922 4.001 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)NC2CC2)c1)N1CCC(c2nc3ccccc3s2)CC1 13164825 NJZBSTOTWLLAIL-UHFFFAOYSA-N 476.023 4.410 0 40 JIAB Cc1ccc2cc(CN(Cc3cccs3)[C@H](c3nnnn3C[C@@H]3CCCO3)C(C)C)c(=O)[nH]c2c1 13498537 ASYYNXHXXUKNSR-URXFXBBRSA-N 492.649 4.463 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)[C@@H](C)C1 13535338 LWNJXRFVKUGEFA-HOTGVXAUSA-N 484.984 4.154 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1OCC 13670918 MFCANKPINMTLCN-SFHVURJKSA-N 490.622 4.158 0 40 JIAB CCc1nnc(NC(=O)[C@@H](C)Sc2nnc(COc3ccc4c(c3)CCCC4)n2CC)s1 13956196 RXRAYDNTQXIIMH-CQSZACIVSA-N 472.640 4.289 0 40 JIAB CC(=O)Nc1scc(-c2cccs2)c1C(=O)OCC(=O)N[C@H](c1ccccc1)c1nccn1C 14043824 MFOGBZOSRYMTGU-OAQYLSRUSA-N 494.598 4.231 0 40 JIAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)NCc3cccs3)n2Cc2ccco2)c1 14200562 YTAFKOPRZAIHPZ-HNNXBMFYSA-N 454.577 4.454 0 40 JIAB COc1ccccc1NC(=O)c1cc(SCC(=O)NC(=O)NC2CCCC2)nc2ccccc12 14242936 FMGWNGITUUIYBP-UHFFFAOYSA-N 478.574 4.356 0 40 JIAB CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)cc2C1=O 14357488 UVQFOFAZGJGSBN-BBXRDKHSSA-N 480.605 4.207 0 40 JIAB COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)N2CCN(c3ccccn3)CC2)c1 14797627 BUAHRECBJIWAMF-UHFFFAOYSA-N 453.546 4.214 0 40 JIAB COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CN2CC[C@@H](c4ccccc4)C2)c2ccccc23)cc1 15023797 DYZWNUHQTLDFJS-PIKZIKFNSA-N 485.609 4.422 0 40 JIAB NC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2 15822846 IXHTZBCCPBPTSE-UHFFFAOYSA-N 475.979 4.042 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccccc1 16576325 WPPYEKNOLHMMTR-JOCHJYFZSA-N 450.604 4.058 0 40 JIAB COc1ccc(NC(=O)Cn2nc3ccc(SCc4ccc(Cl)cc4)nn3c2=O)cc1Cl 16842425 QTYZUGJJPRNUHZ-UHFFFAOYSA-N 490.372 4.137 0 40 JIAB CCCCOC(=O)[C@H](C)OP(=O)(O[C@@H](C)C(=O)OCCCC)O[C@H](C)C(=O)OCCCC 16891789 ZGIIWZSNYWTICC-OKZBNKHCSA-N 482.507 4.340 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N[C@@H](C)c3ccc(F)cc3)cc2)cc1 17916292 CVPSRMFDOHIZSP-SFHVURJKSA-N 456.539 4.215 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2-n2ccnc2)c2cccc(C)c2)cc1 19932290 DHQDCQUSGMPOOZ-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 20005407 UUFPCFCNGAYCMQ-OAQYLSRUSA-N 488.993 4.194 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1Cl 20006596 BRUUWIOISPGWKA-BJKOFHAPSA-N 499.032 4.432 0 40 JIAB Cc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 20037253 FBTIXRYVYFHCFR-UHFFFAOYSA-N 467.006 4.078 0 40 JIAB C[C@H]1CCCCN1c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20393563 UEOMATQPRRNTDS-HNNXBMFYSA-N 453.612 4.306 0 40 JIAB CCCCCN1C(=O)[C@@H](C(=O)OCC)[C@@H](c2cc(OC)c(O)c(OC)c2)n2c1nc1ccccc12 20676099 GZDWPHQSNNCVMZ-FCHUYYIVSA-N 481.549 4.065 0 40 JIAB CCOCCCNc1sc(S(=O)(=O)c2ccc(C)cc2)nc1S(=O)(=O)c1ccc(C)cc1 21148749 JBFMFDNAAIFQOG-UHFFFAOYSA-N 494.660 4.264 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(Cl)cc3Cl)N3CCC(C(=O)OC)CC3)c(O)n2n1 22853675 AKHGLTZVKIPQLH-MRXNPFEDSA-N 469.394 4.340 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nc(C)c(-c3nccn3C)s2)ccc1C 22883567 SSSJHGQGLURPKR-UHFFFAOYSA-N 497.602 4.222 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CCC(=O)Nc3cc(Cl)ccc3Cl)CC2)c1C 22931189 JWCPAZZRZVWNDC-UHFFFAOYSA-N 463.409 4.195 0 40 JIAB COc1ccc(C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1S(=O)(=O)NC(C)C 23011545 MUBAMMIDXSCFQV-UHFFFAOYSA-N 482.562 4.278 0 40 JIAB C[C@H](NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O)c1ccc(F)cc1 30849928 DWYWTAPRJATVMT-NSHDSACASA-N 452.857 4.141 0 40 JIAB C[C@H](C(=O)NCc1cccs1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)c3ccccn3)[C@@H](C)[C@@H]2[C@H]1O 30884089 UYFMDKBTNUORPF-WRDAWAIASA-N 469.651 4.017 0 40 JIAB biogenic,in-vitro CC(C)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(OC[C@H]2CCCO2)c1 31267385 NLUJSNPOBBMEHC-ILBGXUMGSA-N 482.602 4.339 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1 32125191 NSAMSBWGXVSDGZ-UHFFFAOYSA-N 494.389 4.429 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C1CCN(S(=O)(=O)c2ccccc2)CC1 32854806 XTENGKGTVDZODO-UHFFFAOYSA-N 456.564 4.158 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c2ccccc2S1 32910439 UXAPINNRGQWUPL-OAHLLOKOSA-N 463.588 4.118 0 40 JIAB COc1ccc(Br)cc1C(=O)CCC(=O)O[C@@H](C)C(=O)N[C@H](C)c1ccccc1 36805790 XUYYJPMECDIDLS-CABCVRRESA-N 462.340 4.230 0 40 JIAB C[C@@H]1Cc2ccccc2N1C1CCN(C(=O)c2cn(-c3cccc(Br)c3)nn2)CC1 40135623 JPXIOUNNMZJOBM-MRXNPFEDSA-N 466.383 4.086 0 40 JIAB CSc1nn(CC(=O)Nc2ccc(F)cc2F)c(N)c1-c1nc(-c2cccc(C)c2)no1 46914636 UJAXYGIQOYEGSM-UHFFFAOYSA-N 456.478 4.130 0 40 JIAB O=C(c1nnn(-c2ccccc2Cl)c1-c1ccncc1)N1CCN(c2ccc(F)cc2)CC1 48987387 YOJNDJDFNGHCJX-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB Cc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5Br)no4)ncn3n2)c(C)c1 49004323 DJSROBDUALICSP-UHFFFAOYSA-N 477.322 4.036 0 40 JIAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3cccc(C(C)C)c3)c2=O)c1 57426879 LPBPFEBXQCTECY-UHFFFAOYSA-N 463.559 4.044 0 40 JIAB Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)c1C 57486412 VUVBBYYKZAFOLT-UHFFFAOYSA-N 453.951 4.182 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1)N1CCN(Cc2ccccc2)CC1 57486742 XCBSMTHQMHFJGI-UHFFFAOYSA-N 461.953 4.203 0 40 JIAB Cc1cc(NC(=S)NC(=O)c2ccc3nsnc3c2)cc(C)c1I 59294373 WUSKTBARLWEPBL-UHFFFAOYSA-N 468.345 4.040 0 40 JIAB Cc1ccccc1-c1nnc(-c2ccc(C(=O)NCC[C@@](O)(c3nccn3C)C(F)(F)F)cc2)o1 62590012 BKVHTWHIWNWAJQ-HSZRJFAPSA-N 485.466 4.016 0 40 JIAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccc(OC)cc5OC)oc4C)ccn3n2)cc1 64977394 CGUQJAOIUZDJAF-UHFFFAOYSA-N 472.501 4.201 0 40 JIAB CCOc1cc(CNc2c(C(=O)N3CCOCC3)cnc3ccc(Cl)cc23)ccc1OC 67288448 UQQKXWJFZVLHRA-UHFFFAOYSA-N 455.942 4.380 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21 67318426 FXJSHSDJSDWOCG-UHFFFAOYSA-N 487.903 4.414 0 40 JIAB COc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccc(OC)c2)cc1 71328676 FVALNZUKFJSGOO-HSZRJFAPSA-N 479.554 4.339 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1I 101026601 GZHXOGAEXSANMA-NJYVYQBISA-N 496.304 4.342 0 40 JIAB CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@@H]21 103461905 HMQDXAOLKZRNAW-JSXRDJHFSA-N 452.913 4.346 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1[C@@H](C)NC(=O)c1ccccc1F 107785532 IHODATORIDLIBB-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB Cc1ccccc1N(CC(=O)NCc1ccccc1-n1ccnc1)S(=O)(=O)c1ccc(Cl)cc1 216363842 SGSDCLVXAXPQPW-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)COc1ccc(Cl)cc1Br 222522024 YQVUBOCLDXQFBP-GFCCVEGCSA-N 474.182 4.298 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2C)c1 222681240 LKBTVRNUNLMUME-SFHVURJKSA-N 466.559 4.366 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)COc2ccc(I)cc2)cc1 223649684 ILVDPEKPUOIOIG-UHFFFAOYSA-N 453.320 4.163 0 40 JIAB C[C@@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 223839755 SKJNADYIHIAUDP-WXTAPIANSA-N 494.638 4.355 0 40 JIAB C[C@H](NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)c1ccc(S(C)(=O)=O)cc1 223839812 SKJNADYIHIAUDP-HFJWLAOPSA-N 494.638 4.355 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cccc(C)c1C)S(=O)(=O)c1ccccc1 223904128 WRYWNTIPBLDMKO-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccccc2)cc1 224059915 FPJBGKJPGPCJPL-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COCc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 224208438 CZDZIDYXFWRMNP-QGZVFWFLSA-N 471.406 4.320 0 40 JIAB CC(C)n1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225386635 YFQUVXJMRYGHIE-NHCUHLMSSA-N 455.609 4.013 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC)cc1OCC 225465464 TWMXUWLGYHDLJR-KRWDZBQOSA-N 491.426 4.342 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4ccc(C)cc43)CC2)cc1 225481456 YYPUTCWAOQFNTN-QFIPXVFZSA-N 456.608 4.123 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1cccc(C)c1 225641028 XATGVUZXMBZEFW-XMMPIXPASA-N 450.966 4.413 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@H](C)C(=O)NC(C)C)c1 225660849 UVEFNRRKJXJOGG-QGZVFWFLSA-N 477.399 4.087 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 225758057 YSRYNMMGBUSQJY-UHFFFAOYSA-N 465.575 4.480 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 226079399 MEZSHTQQUSRBPY-UHFFFAOYSA-N 461.381 4.478 0 40 JIAB O=C(C[C@]1(COc2ccc(Cl)cc2)CCCN(C(=O)c2c(F)cccc2F)C1)N1CCOCC1 257225597 FGXRYCMJBDDXLC-RUZDIDTESA-N 492.950 4.169 0 40 JIAB Cc1cc(Nc2cc(CC3CCN(C(=O)[C@H](c4ccccc4F)N(C)C)CC3)nc(C3CC3)n2)[nH]n1 257250051 JKUMCKONGVZWCX-VWLOTQADSA-N 491.615 4.352 0 40 JIAB Cc1cc(Nc2cc([C@@H]3CCCN(C(=O)C4(C)CCN(C(=O)OC(C)(C)C)CC4)C3)nc(C)n2)[nH]n1 257312727 UPHASGNRNJKQCX-LJQANCHMSA-N 497.644 4.303 0 40 JIAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)n1 257322096 WEOLWIYRMPWNJJ-LJQANCHMSA-N 452.518 4.449 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(=O)(=O)c2ccccc2)c1 408623542 RTFPVVMNWPZVRG-UHFFFAOYSA-N 491.613 4.455 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 408668046 USULHBFECKVOSJ-VOBQZIQPSA-N 499.361 4.170 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)cc1OC 408906871 JSAQHENBBZDCMM-RIYZIHGNSA-N 452.532 4.465 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1)N1CCc2ccccc21 408978941 AZZAXJOKNCMHEY-PCNTZYQVSA-N 487.606 4.289 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccsc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 408984240 MEOLSFQTTKFHLK-PGGUJSHWSA-N 490.606 4.022 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc(Cl)c1O 409165298 WASAWOVKKKXZLK-CHHVJCJISA-N 453.303 4.383 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)c1OCC(=O)Nc1ccc(F)cc1 409241832 YYLPLORMICZUGV-HYARGMPZSA-N 489.503 4.253 0 40 JIAB O=C(Nc1cccc(C(=O)N2CCC(N3CCc4ccccc4C3)CC2)c1)[C@@H]1Cc2ccccc2O1 518654018 UHSRALUWWVTGHP-NDEPHWFRSA-N 481.596 4.292 0 40 JIAB COCCOc1cc(CN2CCC(O)(COc3ccc(Cl)c(Cl)c3)CC2)ccc1OC 585271537 ZPDXSDVREFJDSM-UHFFFAOYSA-N 470.393 4.433 0 40 JIAB O=C(O)Cc1ccc2c(c1)CN(Cc1ccccc1C(F)(F)F)CC(=O)NCCCCCO2 643574582 BLCZPVKYLZJVAL-UHFFFAOYSA-N 464.484 4.014 0 40 JIAB O=C(c1cccc2[nH]ccc12)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575671 YRLIMUQZADSCPT-UHFFFAOYSA-N 461.606 4.448 0 40 JIAB COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 720110 HSWBITURAMAVPN-UHFFFAOYSA-N 460.408 4.462 0 40 JIAB biogenic,in-vitro COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C(=S)NC[C@@H]2CCCO2)cc1 884147 QBEOIEMNYIMRDN-QHCPKHFHSA-N 465.619 4.209 0 40 JIAB Cc1c(C(=O)Nc2ccccc2)sc2ncn([C@@H](C)C(=O)Nc3ccc(F)cc3)c(=O)c12 937711 BVTKOZJEWSGAFT-AWEZNQCLSA-N 450.495 4.358 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 1000088 WSUWUVSLYRROAJ-XOYGFPHKSA-N 489.984 4.429 0 40 JIAB O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1329445 VEHUMWBBDDRHQX-UHFFFAOYSA-N 493.614 4.140 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Cl)c2)C1=O 2121814 WUPCSJVEIOVOKZ-DHLKQENFSA-N 465.981 4.321 0 40 JIAB biogenic CCOC(=O)CSc1nnc2n(Cc3ccccc3)c(=O)c3c(n12)-c1ccccc1C[C@]3(C)CC 2393454 ZPOCHMNILPAXAD-MHZLTWQESA-N 488.613 4.485 0 40 JIAB O=C(COC(=O)c1cc(=O)c2ccccc2o1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 3215332 WTXXUCHSETZPHM-UHFFFAOYSA-N 461.857 4.473 0 40 JIAB COc1ccc(C)cc1-n1nnnc1S[C@H](C)C(=O)NC(c1ccccc1)c1ccccc1 3435778 BITAJIHQFGFCRS-GOSISDBHSA-N 459.575 4.366 0 40 JIAB O=C(c1ccncc1)N(c1cc2sc(=O)oc2c2ccccc12)S(=O)(=O)c1cccs1 3654012 SRNDFBSSMUZUQQ-UHFFFAOYSA-N 468.537 4.500 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1 6530000 MGTXBHJPZNEDOG-UHFFFAOYSA-N 450.539 4.481 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3cccc(C)c3)n2CC)cc1 8400775 HGLFBMFFJZBYRY-KRWDZBQOSA-N 495.605 4.005 0 40 JIAB Cn1c(=O)c2sccc2n2c(CCCC(=O)Nc3ccc(Oc4ccccc4)cc3)nnc12 8589584 FUOVWUXQCRDBDL-UHFFFAOYSA-N 459.531 4.396 0 40 JIAB CCCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccc(F)cc3c1=O)C(=O)N2CCCOC(C)C 8612097 BWIMIFAVOSBAEU-HHHXNRCGSA-N 478.520 4.203 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 8719024 NOTRDJNACCHQOS-GDLZYMKVSA-N 499.567 4.238 0 40 JIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)c(C)c32)c1C 8765116 MVURBCRMNHTPGJ-MOPGFXCFSA-N 472.541 4.123 0 40 JIAB biogenic COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)cc1 8825198 AKRUYHNYHFVTGN-CZFGEVDDSA-N 474.557 4.312 0 40 JIAB Cc1cc(OCC(=O)N(Cc2cccc3ccccc23)[C@H]2CCS(=O)(=O)C2)ccc1Cl 8869850 BDYFNTWNARDJAA-FQEVSTJZSA-N 457.979 4.396 0 40 JIAB O=C(CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O)NCc1cccnc1 8897753 ZKVHLRDGWPQRNE-UHFFFAOYSA-N 466.463 4.108 0 40 JIAB CCCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@H](C(=O)Nc1ccc(OCC)cc1)S2 9239061 BLMPRRMJPPIUTD-LEWJYISDSA-N 453.568 4.036 0 40 JIAB Cc1c(C(=O)O)sc2nc(/C=C/c3cc(Br)c(O)c(Br)c3)[nH]c(=O)c12 9283185 YBCVPUUECKKEPD-NSCUHMNNSA-N 486.141 4.392 0 40 JIAB COc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)Nc1ccccc1Cl 9439027 JIOTZCMIKONCLJ-UHFFFAOYSA-N 488.949 4.102 0 40 JIAB Cc1nc(-c2cccc(NC(=O)c3ccc(S(=O)(=O)NCc4ccco4)cc3)c2)cs1 9461439 FHTWNJNRKBBRGX-UHFFFAOYSA-N 453.545 4.442 0 40 JIAB CCOc1ccc(CN(C)C(=O)CSc2nc3ccc(Br)cc3c(=O)n2CC)cc1 9507464 CLKINNMMFUZXDC-UHFFFAOYSA-N 490.423 4.328 0 40 JIAB COc1cccc(-c2nnc(S[C@@H](C)C(=O)N3CC(=O)Nc4ccccc43)n2Cc2ccco2)c1 9546687 GWJIJHCPQYQAGK-INIZCTEOSA-N 489.557 4.061 0 40 JIAB O=C(COC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)N1N=C(c2cccs2)C[C@H]1c1ccco1 9670221 UATBIAQCTTWPPX-XDHUDOTRSA-N 493.566 4.191 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCc3ccc(NS(=O)(=O)c4ccc(F)c(C)c4)cc32)cc1 9708664 LVDUUAXJRYYWLO-UHFFFAOYSA-N 474.579 4.385 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2nccnc2-c2nc3ccccc3s2)N2CCCC2)cc1 9762579 DTWPJKRFSSVRAO-HXUWFJFHSA-N 459.575 4.329 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[C@@H]1CC(=O)N(c3ccccc3OC)C1)CC2 9765302 AEWZRRGMGGCOEG-LYZGTLIUSA-N 486.568 4.240 0 40 JIAB Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC2=CCCCC2)c1 9766259 BDLCWRIMCZTUEB-VWLOTQADSA-N 465.619 4.373 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccco4)n3C)[C@@H](c3ccco3)C2)cc1 9795503 ZIOPOVXAKFYISQ-GOSISDBHSA-N 463.519 4.147 0 40 JIAB CCCCn1c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2cc(S(N)(=O)=O)ccc21 9797946 KMIGUMSQWJIPJM-UHFFFAOYSA-N 482.635 4.234 0 40 JIAB O=C(Nc1cccc2ncccc12)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 9817749 VEOOMCWMTRXTTI-UHFFFAOYSA-N 480.409 4.098 0 40 JIAB Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3Cl)ccc12 9882110 KGNMUPJJQGWMHI-GFCCVEGCSA-N 450.274 4.357 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)nnc1-c1cc2ccccc2o1 9929170 GCBOJZOGWNOJPS-UHFFFAOYSA-N 483.981 4.449 0 40 JIAB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)N1CCN(c2ccc(F)cc2)CC1 10012588 PDOKWSCMTVOLOH-UHFFFAOYSA-N 493.604 4.474 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1c(Cl)cccc1Cl 10041359 VPAAIUZEYWIIQH-VIFPVBQESA-N 452.157 4.061 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 10434053 MEPOJDNBFWCJRC-UHFFFAOYSA-N 470.522 4.221 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccc(C)cc1 10449750 OUESEXDRVSPBOD-FQEVSTJZSA-N 464.587 4.485 0 40 JIAB CSC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3cc2oc1=O)C(=O)O 11867585 HMEMSLVCONYMPE-LJQANCHMSA-N 469.490 4.129 0 40 JIAB biogenic CC(C)c1cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)nn1[C@@H]1CCS(=O)(=O)C1 11997171 JPAZWAHNOAJZQS-GOSISDBHSA-N 464.547 4.427 0 40 JIAB Cc1nnc(SCC(=O)N2CCN(Cc3cccc4ccccc34)CC2)n1-c1ccccc1 12515266 MIWIZMAFQKDALE-UHFFFAOYSA-N 457.603 4.165 0 40 JIAB O=C([C@H](Sc1nnc(CN2CCCCC2)n1-c1ccc(F)cc1)c1ccccc1)N1CCOCC1 12553483 SOZZEXUIRNLZTI-XMMPIXPASA-N 495.624 4.085 0 40 JIAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)[C@H]3CCS(=O)(=O)C3)c2=S)cc1 12609786 DYDRZFHRECCSCC-IBGZPJMESA-N 463.028 4.109 0 40 JIAB CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 12628841 ASJGAGVFBOKWKK-UHFFFAOYSA-N 490.301 4.001 0 40 JIAB COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)c1C 12670586 UXQDBKUXFBHYDR-WOJBJXKFSA-N 498.620 4.349 0 40 JIAB CCCn1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12791066 ARIGTPJHJPBPJA-SBNSQYLKSA-N 468.623 4.082 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@H](C)c1ccc(S(C)(=O)=O)cc1 12800693 DIVNQHYTBKASQY-VGSWGCGISA-N 490.691 4.117 0 40 JIAB Cc1ccc(OCc2nc(CC(=O)Nc3cc(S(C)(=O)=O)ccc3Cl)cs2)cc1 12921610 DSWGKXWKWIBYSJ-UHFFFAOYSA-N 450.969 4.269 0 40 JIAB O=C(NC1CCCC1)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 13028538 LMCHRPZUHAOQDR-HHHXNRCGSA-N 485.563 4.399 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 13072935 LHHMZKJKVKAPHH-UHFFFAOYSA-N 468.579 4.209 0 40 JIAB O=C(CSc1nnc2n(Cc3ccc(F)cc3)c3ccccc3n12)Nc1ccc2c(c1)OCO2 13084077 ROXIAXGBUYUEQC-UHFFFAOYSA-N 475.505 4.331 0 40 JIAB Cc1ccc(N(C(=O)[C@H]2CSC(=O)C2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)cc1 13086221 UFAUTDHGYCSMKW-XXBNENTESA-N 451.592 4.193 0 40 JIAB CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CN(CC)CC(=O)NC(C)C 13148367 AACUCPJWCZDOIP-UHFFFAOYSA-N 466.003 4.030 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccco1)c1cccs1 13506421 DANGMMLTEXFGOV-DEOSSOPVSA-N 497.592 4.429 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F)c1ccco1 13507951 RXEGYJNOALGIOT-XMMPIXPASA-N 497.592 4.429 0 40 JIAB CCc1cccc(C)c1NC(=O)CN1CCC(NC(=O)c2ccccc2Br)CC1 13562889 NGEBOGRLLRQAKH-UHFFFAOYSA-N 458.400 4.153 0 40 JIAB CC(C)CCC[C@@H](C)NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O 13719186 TUDRWKWNHNCFQK-IERDGZPVSA-N 461.006 4.395 0 40 JIAB COc1ccc(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)cc1OC 14047689 REVUQEAAJFCLFM-UHFFFAOYSA-N 488.544 4.398 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1ncnc2sc3c(c12)CC[C@H](C)C3 14240486 NLZFIWWRJKHGBG-ZDUSSCGKSA-N 465.579 4.096 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)Cc3ccc(Cl)cc3)cc2Cl)CC1 14276747 QSNLGFKAIOBXFP-UHFFFAOYSA-N 479.433 4.108 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)c1 15924952 FDMAWVYFCRVPEB-QHCPKHFHSA-N 497.617 4.354 0 40 JIAB Cc1nc2sc(C(=O)OCC(=O)c3cc(C)n(Cc4cccs4)c3C)c(C)c2c(=O)[nH]1 16097298 DLXSAFXIBBJPHF-UHFFFAOYSA-N 455.561 4.169 0 40 JIAB O=C(CCCCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1cccs1 16840261 GPDYREASUCWPTF-UHFFFAOYSA-N 482.005 4.413 0 40 JIAB COc1cccc(CNC(=O)CSc2nc3c(-c4ccccc4)csc3c(=O)n2C)c1OC 16844884 BCBAKQSJIZOFDF-UHFFFAOYSA-N 481.599 4.088 0 40 JIAB COc1ccc(-c2noc(-c3c(SC)nn(CC(=O)Nc4cccc(Cl)c4)c3N)n2)cc1 16954835 YONNWXKMLKDQIR-UHFFFAOYSA-N 470.942 4.205 0 40 JIAB Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccc2c(c1)OCCO2 16992076 RJKMPRFHBCHBTN-UHFFFAOYSA-N 450.969 4.064 0 40 JIAB O=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N1CCN(c2ccccc2)CC1 19823260 ITTBRNSZIMXVBJ-UHFFFAOYSA-N 496.655 4.049 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1Cl 20459600 FKQBVQULROLUSV-UHFFFAOYSA-N 493.025 4.130 0 40 JIAB Cc1ccc2c(=O)cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)oc2c1C 21782709 FKJLPBMNXPMDBE-OAHLLOKOSA-N 466.559 4.121 0 40 JIAB O=C(Nc1cccc(I)c1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 22567261 KZZSZGBJFAFOPU-UHFFFAOYSA-N 470.257 4.060 0 40 JIAB O=S(=O)(c1ccccc1)N(C[C@@H](O)COc1cc(Cl)ccc1Cl)c1nccs1 24843937 JIHVDGPJNIKRDR-CQSZACIVSA-N 459.376 4.085 0 40 JIAB COc1ccc(-c2nn(CN3CCOCC3)c(=S)n2-c2cccc(C(F)(F)F)c2)cc1 25460647 IPFSYNVNMAGSKG-UHFFFAOYSA-N 450.486 4.387 0 40 JIAB O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)Nc2nccc(C(F)(F)F)n2)cc1 25888772 WCUCQIWOOBJLMJ-UHFFFAOYSA-N 489.479 4.349 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)CN1CCC[C@H](C(F)(F)F)C1)CC2 29692216 XTOBYEYMSXNORT-CYFREDJKSA-N 462.512 4.452 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(C(=O)Nc4ccccc4)CC3)CCCC2)c1 32420711 DBESUEKSLLINKT-UHFFFAOYSA-N 468.619 4.267 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(N3CCN(C(=O)Nc4ccccc4Cl)CC3)nc2s1 32996135 QKODZFFHKGSKEL-UHFFFAOYSA-N 480.981 4.134 0 40 JIAB Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCc3cccc(F)c3)nnc12 33256853 CAAPZNIAQMPJBG-UHFFFAOYSA-N 465.554 4.075 0 40 JIAB O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(Br)ccc2Cl)CC1 40145904 ONNCLSKXHRWJRY-UHFFFAOYSA-N 460.759 4.111 0 40 JIAB CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c32)cc1 40399286 JKPGLAAKKCHQPT-KRWDZBQOSA-N 451.914 4.355 0 40 JIAB CCCCN1C(=O)c2ccc(C(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)cc2C1=O 40556185 NVMSUFOKQIZMSD-FQEVSTJZSA-N 450.564 4.183 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O)Nc1cc(C(F)(F)F)ccc1Cl 46005190 NQIIWLFQRSRCKW-UHFFFAOYSA-N 490.825 4.203 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3Cl)n(Cc3cccc(OC)c3)c(=O)c21 64817419 IPKFHNLWDFFOEG-UHFFFAOYSA-N 498.008 4.362 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc3c(c2)OCO3)no1)NCc1cccc(C(F)(F)F)c1 67208051 FZRBUBZXHDEFPQ-UHFFFAOYSA-N 470.407 4.269 0 40 JIAB COc1ccccc1CN/C(Nc1ccccc1)=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 101382485 CRGURNIXJLMNGK-DQRAZIAOSA-N 476.920 4.045 0 40 JIAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1ccc(Br)cc1 102706350 ZCMRRNONLDUFPW-PCCBWWKXSA-N 465.303 4.206 0 40 JIAB NC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc1 102766574 VUDBRRRYACQNPY-QKNQBKEWSA-N 482.323 4.143 0 40 JIAB CC(=O)O[C@H]1C[C@H]2[C@H]([C@@H]3CC[C@H](C(C)=O)[C@@]13C)[C@H](OC(C)=O)C[C@H]1C[C@H](OC(C)=O)CC[C@]21C 123281803 FMUPNCPXKLFJKC-IVNFJTFBSA-N 476.610 4.249 0 40 JIAB COC(=O)c1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 137138427 CRMBURRPCNNJHS-UHFFFAOYSA-N 494.551 4.228 0 40 JIAB Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)N4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)c(C)c32)c1C 208210833 MVURBCRMNHTPGJ-RBUKOAKNSA-N 472.541 4.123 0 40 JIAB CCc1ccc(N(CC(=O)NCC2(c3ccccc3)CCOCC2)S(=O)(=O)c2ccccc2)cc1 223448133 QXTAXIGCVYWLLK-UHFFFAOYSA-N 492.641 4.309 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 223734860 WDKZWUHSWDOGSW-XMMPIXPASA-N 456.583 4.115 0 40 JIAB COc1ccc(CCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC2CCCC2)cc1OC 224105423 CZELTYCXFUEZFO-FQEVSTJZSA-N 452.595 4.155 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c2ccccc2O1 224713661 FVJJRPZOICDZIE-UTKZUKDTSA-N 460.596 4.049 0 40 JIAB COc1ccc(OC)c(N(CCCC(=O)Nc2ccc3c4c(cccc24)CC3)S(C)(=O)=O)c1 224720382 ICKWHEKFKAWZPC-UHFFFAOYSA-N 468.575 4.141 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O 224890158 PVLPWMDPLPEHBY-INIZCTEOSA-N 480.892 4.431 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)NCCSCc1ccc(Cl)cc1 225624043 YKSNVDHHHRZSNY-UHFFFAOYSA-N 497.082 4.115 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCCCC3)cc(N3CCCCC3)n2)cc1 225930735 BSSINAWUZMJEFQ-UHFFFAOYSA-N 454.644 4.343 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccc(Cl)cc2)cc1 226000947 JLCFXMMKCVTGCL-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB COc1ccc2cc(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 231443475 XDVOWZFLUKRJJY-ILBGXUMGSA-N 494.640 4.407 0 40 JIAB Cc1ccc(C)c(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@H]5C(=O)O)c(=O)c3Cl)CC2)c1 245231346 BYFXDNXZCPEELC-PXZUCRDASA-N 497.039 4.076 0 40 JIAB COc1ccccc1Oc1nccnc1[C@H]1CCCN(C(=O)C(C)(C)NC(=O)c2ccccc2)C1 257297542 RHSRLMYDSXBLCR-FQEVSTJZSA-N 474.561 4.192 0 40 JIAB Cc1ccc(C(=O)N2CC[C@@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1NCc1ccccn1 257329906 XLZCAUZRZRIUKQ-NDEPHWFRSA-N 470.573 4.282 0 40 JIAB CC1(C)Oc2c(O)cccc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@H]21 257340729 ZHIBOXHOMVBRJY-JSRBNTPPSA-N 459.546 4.169 0 40 JIAB CS(=O)(=O)N(CC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(OCc2ccccc2)cc1 408629679 GEGDPLKXOCKJFT-UHFFFAOYSA-N 468.619 4.117 0 40 JIAB CCc1nnc(S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)O)o1 408631306 HHYYYDKYMWOLCP-WTKPLQERSA-N 450.108 4.080 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC[C@H](C)C[C@H]3C2=O)c1 408648142 JQYNJJBZFKGIDG-QKYXUNIQSA-N 468.937 4.010 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@H]2C[C@H](C)CC[C@H]2C1=O 408658691 KACNCNWBTSUQHE-NZILNVENSA-N 488.584 4.496 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)N1CCN(c2ccccc2F)CC1 408701665 CBABLIZGFMFDDU-UHFFFAOYSA-N 480.005 4.006 0 40 JIAB O=C(Oc1ccc(I)cc1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 408722147 PGSYSYASEONRRY-UHFFFAOYSA-N 469.234 4.311 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Cl)ccc3OC(C)C)c2=O)=N1 409036572 RTJUKYMHTMQFEW-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 409127590 DJKZUZBOJBLFOK-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 409165618 AFSXHUJRCMPSIH-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB CCOc1ccccc1N(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)cc1 409171774 AIDLQNXZTGBXJI-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB CCCC1=C(C(=O)OCC)[C@H](c2ccc(OCc3ccc(F)cc3)c(OC)c2)N2NC=NC2=N1 409180335 WLAWJEZGKBHOGJ-QHCPKHFHSA-N 466.513 4.290 0 40 JIAB CCCCCNC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(SC)cc1 409313440 PYDUTVSBGVQLMW-UHFFFAOYSA-N 450.626 4.309 0 40 JIAB Cc1cc(N(CC(=O)Nc2cc(Cl)cc(Cl)c2)S(C)(=O)=O)ccc1Br 409382929 YHQDTROEUMAYRM-UHFFFAOYSA-N 466.184 4.469 0 40 JIAB O=C(c1ccc2c(c1)CNCCCCCCCN2C(=O)c1cccnc1)N1CCC(CCO)CC1 643583767 KXPQAYKIRPCING-UHFFFAOYSA-N 478.637 4.017 0 40 JIAB CC(C)c1ccc2c(c1)NC(=O)C[C@@H]1CCN(C(=O)c3ccc4c(c3)OCO4)C[C@@H]1CCO2 1534646744 SFZDIFFKKQXKGI-ICSRJNTNSA-N 450.535 4.428 0 40 JIAB Cc1ccccc1NC(=O)N1CCC2(CC1)[C@H](C(=O)N(C)C)c1ccccc1C(=O)N2C(C)C 1549174661 OLHWDVHCGDONOQ-QHCPKHFHSA-N 462.594 4.098 0 40 JIAB COC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C2CCCCC2)cc1 923756 RPBGFTMUSMLWPI-UHFFFAOYSA-N 494.997 4.097 0 40 JIAB Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2cc1C 924075 RPYSYNJXMCVWAA-HXUWFJFHSA-N 460.983 4.168 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)no1 1034199 JMWBJHLWLPRMPN-UHFFFAOYSA-N 456.307 4.108 0 40 JIAB CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1 1926030 CEIJKNZASAPSRR-UHFFFAOYSA-N 487.350 4.306 0 40 JIAB CCC(CC)c1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)s1 2631777 HBWLLEVYKCLFRX-UHFFFAOYSA-N 456.593 4.445 0 40 JIAB aggregator COc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1CCn1cc(Cl)cn1 2740942 QRBMSVPINJIHGH-UHFFFAOYSA-N 454.939 4.060 0 40 JIAB CCOC(=O)c1sc(NC(=O)[C@@H](CC)Sc2nnc3c4ccccc4n(CC)c3n2)nc1C 2745824 UECDJZMHMZWVMG-OAHLLOKOSA-N 484.607 4.450 0 40 JIAB COC(=O)c1ccccc1NC(=S)N[C@@H](NC(=O)OCc1ccccc1)C(Cl)(Cl)Cl 3130949 FRKZDRZFGDUMGL-INIZCTEOSA-N 490.796 4.382 0 40 JIAB NC(=O)c1ccc(NC(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 3297743 HQNYXRMRTHVJPA-UHFFFAOYSA-N 459.889 4.450 0 40 JIAB C[C@@H](OC(=O)c1ccc(Cl)s1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3410520 QWHCHAQJJQUFHJ-LLVKDONJSA-N 462.877 4.441 0 40 JIAB C[C@@]1(c2ccccc2Br)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 3594502 QATVUYASQVSQJQ-VWLOTQADSA-N 492.373 4.122 0 40 JIAB CC(=O)c1ccc(NC(=O)c2cc(I)ccc2I)cc1 6074163 QFBQFAFQXHHLDP-UHFFFAOYSA-N 491.066 4.351 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1 6300820 NGLZXQBHLZRKFF-DEOSSOPVSA-N 460.557 4.140 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(COc3ccccc3)o2)sc2c1CCCC2 6599705 PMWVWZWFKWLOER-UHFFFAOYSA-N 473.576 4.496 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2N)ccc1Br 8647350 FIMNGJMHSRBFOY-UHFFFAOYSA-N 452.765 4.114 0 40 JIAB Cc1cc(C)c(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1 8845330 UCSSWPPRESVZFR-HNNXBMFYSA-N 468.579 4.072 0 40 JIAB COCCOC(=O)c1c(C)oc2cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)cc12 8870309 GTVMRENUOJCLPZ-UHFFFAOYSA-N 482.352 4.416 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(C(=O)C(C)C)CC2)cc1C 8904486 HSWCWQVVTSRFSS-UHFFFAOYSA-N 473.042 4.388 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 8915926 KJYITSPNACLWKI-FCKOQQNDSA-N 460.599 4.230 0 40 JIAB O=S(=O)(NC[C@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc(Cl)cc1 8968163 GXYQMOQLDPNGDN-QGZVFWFLSA-N 459.973 4.034 0 40 JIAB CCCCOc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2ccccn2)cc1 8994796 DRLCHSNJIQNPDV-UHFFFAOYSA-N 480.609 4.461 0 40 JIAB Cc1ccc(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(Cl)c1 9064488 IFZUPXNJUNXHOU-UHFFFAOYSA-N 463.859 4.181 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1 9096892 DGDPEXKZKUUESX-UHFFFAOYSA-N 485.389 4.210 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1)n1cccc/c1=N\c1ccccc1 9112322 QSXIEQUIVNHJHY-BYCLXTJYSA-N 469.566 4.156 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)cc1 9223040 WEHHTPJCKBZNLO-INIZCTEOSA-N 450.926 4.243 0 40 JIAB Cc1ccc(Oc2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2)cc1 9461509 KWSZEXQUJMJQNJ-UHFFFAOYSA-N 474.546 4.294 0 40 JIAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)n2)cc1 9469689 PVNIUVFIHORXLX-LJQANCHMSA-N 492.584 4.375 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc1 9534443 IMNRJDMCWBXJJZ-UHFFFAOYSA-N 494.642 4.359 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(OC(=O)c4cccs4)cc3)CC2=O)cc1 9590822 OTGHAWSLDCUJEV-SFHVURJKSA-N 463.511 4.055 0 40 JIAB CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 9592043 ILTDMLJTOAIVCO-RCDGMEKDSA-N 458.341 4.079 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)NCc3ccc4c(c3)OCO4)[C@H]2c2ccccc2OC)cc1 9671137 BRBXFFCUCPJXMV-WXVAWEFUSA-N 488.540 4.233 0 40 JIAB CCN(CC)CCn1c2c(c(SCC(=O)Nc3cccc4ccccc34)nc1=O)CCCC2 9747179 RASPBBBCFOURIQ-UHFFFAOYSA-N 464.635 4.348 0 40 JIAB COc1ccc(C2=NN(C(=O)Cn3c(=O)oc4cc(Cl)ccc43)[C@@H](c3ccco3)C2)cc1 9781350 XZSRBGCEJYTQLB-LJQANCHMSA-N 451.866 4.227 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)c1c(-c2ccccc2)[nH]c2ccccc12 9782034 MXALTNYQIQZGSA-MHZLTWQESA-N 451.482 4.247 0 40 JIAB CCOc1ccc(C(=O)Oc2coc(CSc3nc(C)cc(C)n3)cc2=O)cc1OCC 9829221 QRPMTHNSBONZFO-UHFFFAOYSA-N 456.520 4.356 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2Cc2ccc(C)cc2)cc1 9850588 ABGKKCWAFMTTOX-XMMPIXPASA-N 473.529 4.378 0 40 JIAB COc1ccc(C2=NN(C(=O)COc3ccc(N4CCCC4=O)cc3)[C@@H](c3ccco3)C2)cc1 9908437 WLRFPYYQGDHFJX-HSZRJFAPSA-N 459.502 4.172 0 40 JIAB CCCC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)c2ccc(Br)s2)C1=O 10030380 REUNHQIYTWDJHQ-LJQANCHMSA-N 453.333 4.470 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCCc2cccc(C)c2)c2ccc(F)cc2)cc1 10110747 ATJATXDFCAPFLM-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OCC)cc2)c1 10441131 ZSGMCRGYYLPWFN-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc1 10445778 PTAYTPIAVMHPKI-KRWDZBQOSA-N 477.542 4.056 0 40 JIAB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccncc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 12296256 IMDXPIWXMDFASW-FPVQWOKUSA-N 451.611 4.394 0 40 JIAB biogenic COc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)c(OC)c1 12476699 YRHZVXAGBWTFPY-DEOSSOPVSA-N 456.608 4.489 0 40 JIAB Cc1cccc(C)c1N(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NCc1ccco1)c1ccccc1 12487152 WOIQGJGLHZNQNX-AREMUKBSSA-N 485.540 4.310 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SC[C@H](O)COc3ccc(C(C)(C)C)cc3)nnc12 12554806 CWNCFQMTEPCHLD-GOSISDBHSA-N 466.607 4.284 0 40 JIAB COCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 12566479 BKJHLDKRCBHDCF-NRFANRHFSA-N 495.359 4.399 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cc1 12593610 VUKVVDWCWJTXQP-UHFFFAOYSA-N 452.580 4.164 0 40 JIAB N=C1c2ccccc2CN1c1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 12616775 XUKLBJIWOOCVEH-UHFFFAOYSA-N 482.993 4.323 0 40 JIAB CCNC(=O)[C@@H](C)NC(=O)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 12752133 RZJBCSFXINEUKR-MRXNPFEDSA-N 461.953 4.054 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21 13023416 HYEZZXJMIOXUCS-MHZLTWQESA-N 498.631 4.252 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024826 JPZIFWPWBDKZDJ-XMMPIXPASA-N 459.550 4.099 0 40 JIAB CC(C)NC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 13042287 HGFKPIADMOCZIU-UHFFFAOYSA-N 455.363 4.406 0 40 JIAB CCCOc1ccc(CN(CCC)C(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1OCC 13071107 VDUZLLZCURSZAE-NHCUHLMSSA-N 458.599 4.178 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(COC(=O)c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)nc2c1 13109683 BZMVYVYSXNFDMC-UHFFFAOYSA-N 498.470 4.059 0 40 JIAB O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1 13145815 HPHFKLTTYSPYHG-VGOFMYFVSA-N 456.907 4.491 0 40 JIAB COc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)c(OC)c1 13496254 ATXOYHGQCLBXEP-AREMUKBSSA-N 455.562 4.081 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(CCOC)C(=O)CCC(=O)Nc1nccs1 13501845 ABJOVYRPUPTQEB-FQEVSTJZSA-N 495.045 4.036 0 40 JIAB O=C(Nc1ccc(F)c(F)c1)[C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1 13677702 QVZPCPLDAQCQEQ-LBPRGKRZSA-N 463.333 4.452 0 40 JIAB O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 15477257 LWRNUHUVQYFFFF-QFIPXVFZSA-N 471.554 4.177 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)c(OC)c(OC)c2)N3)C1 15947252 ZIYVCIJBLAQOCV-QGZVFWFLSA-N 452.374 4.335 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C[C@H](O)c1ccccc1 16042598 VWBDAIDVIJWGOX-VJGNERBWSA-N 479.580 4.171 0 40 JIAB COC(=O)CSc1nc2ccc(NC(=O)CSc3nc4ccc(N)cc4s3)cc2s1 16189850 INGUJNLSCBBXSA-UHFFFAOYSA-N 476.630 4.484 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)S(=O)(=O)c1ccccc1O2)c1ccc(Br)cc1 16525016 RFMLLXVGAGAMMU-UHFFFAOYSA-N 466.334 4.188 0 40 JIAB COc1cccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C(C(=O)Nc2cccnc2)=C(C)N3)c1 17243653 CWYWAIBHNCUGNW-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)N2CCCC2)cc1 17911822 XJLDMLCSFBIGPO-RUZDIDTESA-N 497.592 4.202 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccccc1I 18059146 GZHXOGAEXSANMA-ACRUOGEOSA-N 496.304 4.342 0 40 JIAB Cc1nn2c(nnc3c(=O)n(-c4ccc(Br)cc4)ccc32)c1-c1ccc(F)cc1 19821610 UIHGUSPOVVOSQN-UHFFFAOYSA-N 450.271 4.305 0 40 JIAB COc1ccc(Cl)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19867989 XJBXBTWPDWZQKZ-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1ccc(F)c(F)c1 20022827 YQQPMGARMHAMEY-UHFFFAOYSA-N 478.904 4.387 0 40 JIAB CCCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cc(OC)ccc2OC)n2c1nc1ccccc12 20676088 NCJHGUGLNJMGTR-DHIUTWEWSA-N 465.550 4.359 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccc(Cl)cc3)C3CC3)CC2)cc1 21830158 YZIQEQBEAJIHLD-QHCPKHFHSA-N 475.010 4.211 0 40 JIAB CCn1c(SCC(=O)N(C)C(c2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 24746554 OTUKYLWIJGYVEN-UHFFFAOYSA-N 494.642 4.044 0 40 JIAB CC(C)C[C@H]1NC(=O)N(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccccc2)C1=O 25423301 KPKHVCBMLMGEIV-JWQCQUIFSA-N 468.557 4.484 0 40 JIAB Cc1ccc(C(=O)OCc2ccc(C(=O)N3CCCC3)cc2)cc1S(=O)(=O)NCc1ccccc1 25538602 KBVSVUJBVMGDEL-UHFFFAOYSA-N 492.597 4.067 0 40 JIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nc(CN4CCOCC4)cs3)[C@@H]2c2cccs2)cc1 25608740 BHBCOPJOBMMTTG-NFBKMPQASA-N 496.658 4.468 0 40 JIAB COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(OC(=O)c2ccc(Cl)cc2)c(OC)c1 26964087 OBCYWIGAZWQRJR-UHFFFAOYSA-N 485.920 4.149 0 40 JIAB O=C1c2ccccc2N[C@H](c2csc(-c3ccc(F)cc3)n2)N1CCCN1CCOCC1 28653316 UWLVFOPWZMRDHA-QFIPXVFZSA-N 452.555 4.238 0 40 JIAB CC1=C[C@@H](CN2CCN(CCO)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(Cc2c[nH]c3ccccc23)o1 30882991 GDMRUXYKHWXESR-GVUKDKGQSA-N 491.680 4.149 0 40 JIAB biogenic,in-vitro CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1 32910298 PUCASSWGQVIYMP-UHFFFAOYSA-N 452.463 4.002 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1 32925772 KJCMHSQXNGDNLY-UHFFFAOYSA-N 483.391 4.346 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4ncnc5c4oc4ccccc45)CC3)CC2)cc1 33169566 FMOMRRWGNGOXHK-UHFFFAOYSA-N 483.572 4.144 0 40 JIAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)cc4)nc23)c1 33262569 YBLSCDPFUDTJAB-UHFFFAOYSA-N 471.542 4.151 0 40 JIAB C[C@H](NC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1 33588686 SZNVOZSCUARRRU-NBGIEHNGSA-N 491.632 4.464 0 40 JIAB Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCCN1C(=O)S/C(=C/c2ccc(F)cc2)C1=O 33704137 KSZWESLMFHILMV-KGENOOAVSA-N 478.549 4.154 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nc2ccccc2c1=O 34889483 VWECLGRTBUJHQW-LMMKCTJWSA-N 451.592 4.427 0 40 JIAB Nc1c(C(=O)c2ccc3c(c2)OCCO3)sc2nc3c(cc12)CN(Cc1ccccc1)CC3 35326261 FTYXTFZADBZJQJ-UHFFFAOYSA-N 457.555 4.439 0 40 JIAB COc1ccc(-c2csc3c(=O)n(CC(=O)Nc4ccc(OC)c(Cl)c4)cnc23)cc1 38487082 DNRYWXXEMGYLDW-UHFFFAOYSA-N 455.923 4.434 0 40 JIAB Cc1cccc(C(=O)Nc2cc(C(=O)OCc3cc(=O)n4oc(C)cc4n3)ccc2Cl)c1 41089655 RPHJIFMCSNLBAA-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(C(=O)[C@H]2C[C@H]2c2cccs2)CC1 42382621 AIXYKMZIFGYHCV-SJORKVTESA-N 455.967 4.453 0 40 JIAB Cc1cc(OCC(=O)NCc2ccccc2)c(C(C)C)cc1S(=O)(=O)NCc1ccccc1 45222121 HYPCBWITVSKVAR-UHFFFAOYSA-N 466.603 4.292 0 40 JIAB Brc1ccc(I)cc1-c1nc2cc(-n3cnnc3)ccc2o1 57326798 RLEFOFHBSFLSCZ-UHFFFAOYSA-N 467.064 4.443 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(Cl)cc3)c(=O)c3ccccc32)c(C)c1 57473096 CLTCPDOTRCXXDV-UHFFFAOYSA-N 461.949 4.429 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl 57478341 SKPKZPAOOPDQEQ-XMMPIXPASA-N 467.997 4.466 0 40 JIAB O=C(Cn1cc(C(=O)c2ccccc2F)c2ccccc21)NCc1ccc2c(c1)OCCCO2 64987082 QJPJNUSXYVYCNQ-UHFFFAOYSA-N 458.489 4.489 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 89942373 LDARTXSUJBKZNX-ROUUACIJSA-N 464.031 4.187 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(Cc2nc3scc(-c4cccs4)c3c(=O)[nH]2)CC1 96102403 QNKKNZINQWLZLG-NVXWUHKLSA-N 471.652 4.119 0 40 JIAB CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 103013293 JEXSZTVPKBXZFV-OWLPFRGLSA-N 497.570 4.392 0 40 JIAB COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCc3ccc(OC)c(OC)c3)c2c1 215697453 IXAPJXWNZQBLST-OYKKKHCWSA-N 485.540 4.281 0 40 JIAB COC(=O)c1cc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)ccc1Cl 222640145 IFNKDXNRYKNTDW-UHFFFAOYSA-N 456.973 4.244 0 40 JIAB CC[C@@H]1CSC2=N[C@@H](c3ccccn3)[C@@H](c3ccc(O)c(I)c3)N21 222666732 NJDIKYDMZPFVHQ-OAUYIBNBSA-N 451.333 4.371 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 223120732 SBPXPKUEYQTLHG-JKSUJKDBSA-N 465.363 4.299 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223188103 CRISSVUKNOZVNS-SFHVURJKSA-N 458.986 4.377 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1 223252774 JMPKTVRWKQDMJU-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223662374 ZYURPPSRUXRCMO-SFTDATJTSA-N 474.508 4.427 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)cc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 224066205 VQRHUSOVTOWDIA-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C)c(Cl)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224177153 BSZRPQPWYVXQTN-IBGZPJMESA-N 473.422 4.350 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)cc2)S(C)(=O)=O)cc1C 224991001 DFMUMHNMVUGIAZ-UHFFFAOYSA-N 493.629 4.359 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc(Br)c(C)c1 225095852 GFZCCKZRGDADAM-UHFFFAOYSA-N 481.412 4.122 0 40 JIAB C[C@@H]1CCCCN1c1cc(N2CCOCC2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1 225917871 HLTJYHRLJPELCX-LJQANCHMSA-N 492.649 4.439 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(OC)cc2)Cc2ccccc2)cc1C 226061222 PJKJTHXACRFZMU-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2NC(=O)OC(C)(C)C)c1 257250434 JMMYRJLOJGIQDL-QPPBQGQZSA-N 480.609 4.389 0 40 JIAB CC(=O)N(c1ccccc1)[C@@H]1COC2(CCN(C(=O)c3cccc(Oc4ncccn4)c3)CC2)C1 257334774 YHIPBKGHEKXVKW-QHCPKHFHSA-N 472.545 4.086 0 40 JIAB CCOc1ccc(S(=O)(=O)NCc2ccccc2OC)cc1NC(=O)c1cccc(Cl)c1 408562273 YPSLBMIBYBTXNS-UHFFFAOYSA-N 474.966 4.478 0 40 JIAB CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1 408595473 QJATXALBYHPDGY-HXUWFJFHSA-N 466.603 4.294 0 40 JIAB CC(C)(C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1 408630226 PSEJWHNLIHZUOO-UHFFFAOYSA-N 483.565 4.188 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 408656438 SHMFDFHVXOJKSN-QXAKKESOSA-N 450.922 4.228 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 408926507 UNKQRLXUWARANN-WLJFKGHSSA-N 466.628 4.292 0 40 JIAB COc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)c(Br)c(Br)c1O 409022474 PMSKQQSSJPAIBR-WEVVVXLNSA-N 451.136 4.371 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1CC 409358219 KSSLHOVGQQXURQ-UHFFFAOYSA-N 470.551 4.013 0 40 JIAB COc1ccc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cc1F 643561647 YHPHALNINYUJMS-HHHXNRCGSA-N 468.569 4.321 0 40 JIAB C[C@@H](N1C[C@@H](C(=O)NCc2cc(Cl)cc3c2OCOC3)CC1=O)C12CC3CC(CC(C3)C1)C2 1565524816 OQTQUSWHINFYRU-DYGSCDQHSA-N 473.013 4.276 0 40 JIAB COc1ccccc1CN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)Cc1nnnn1Cc1ccccc1 927435 PIIKNNSCUJBGBB-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)c2ccco2)c2ccc3c(c2)OCO3)cc1OC 1380153 YIEFNWNNLORRNA-RUZDIDTESA-N 492.528 4.472 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)N1CN(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc21 2400339 ISJKOPSEYLSNAG-UHFFFAOYSA-N 480.933 4.185 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1 2425842 KYUFRUZXQGAWRD-UHFFFAOYSA-N 458.499 4.026 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1 2494214 XSKDFNVFIHBGSJ-UHFFFAOYSA-N 482.949 4.463 0 40 JIAB C[C@@H](OC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)C(=O)NCCC1=CCCCC1 2640966 FAGZBFTVNNMHNI-LJQANCHMSA-N 470.591 4.064 0 40 JIAB CCC[C@@H](CNC(=O)COC(=O)[C@H]1COc2ccccc2O1)c1ccc(Cl)cc1Cl 2663316 QEZRRYXBKJUCSV-VBKZILBWSA-N 452.334 4.377 0 40 JIAB COc1ccc(OC)c(Nc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c1 2693311 NDVHEMWLOZZZDK-UHFFFAOYSA-N 489.557 4.488 0 40 JIAB COc1ccc(CCNC(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 3226467 QCEYQRCWMWWSFO-UHFFFAOYSA-N 479.373 4.257 0 40 JIAB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)oc1C 3656403 BXPLERLAOZCPCS-OAQYLSRUSA-N 462.502 4.268 0 40 JIAB biogenic COC(=O)c1c(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)sc(C)c1C 4356435 FOVDSOMTJNODJQ-UHFFFAOYSA-N 483.575 4.177 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2csc3c2CC[C@@H](C)C3)cc1S(=O)(=O)N1CCCCC1 8694016 RNLLWNQGDARIPE-MRXNPFEDSA-N 490.647 4.151 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 8727617 APUWTGISVQBSAX-UHFFFAOYSA-N 485.585 4.140 0 40 JIAB O=C(/C=C/c1cccc(C(F)(F)F)c1)N(Cc1nc2ccccc2c(=O)[nH]1)C[C@@H]1CCCO1 8776454 VPKPPSSJEXZBSN-ZGKFYVQTSA-N 457.452 4.163 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 8965486 INSCMMDKTOQBKG-UHFFFAOYSA-N 450.894 4.392 0 40 JIAB CCCCCN(Cc1ccc(F)cc1)C(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 9112330 VNQPHAULYCFXNH-UHFFFAOYSA-N 471.598 4.206 0 40 JIAB O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 9127965 SFEPGPVPCYDRDC-UHFFFAOYSA-N 474.538 4.349 0 40 JIAB CC(C)=CC(=O)Nc1scc(-c2ccccc2)c1C(=O)OCn1nnc2ccccc2c1=O 9155968 YGRDPFWUONCRTA-UHFFFAOYSA-N 460.515 4.239 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(C)[C@@H]3CCCc4ccccc43)nnc2N2CCOCC2)c1 9206266 ODUAWVFYOXOFKA-HSZRJFAPSA-N 477.634 4.040 0 40 JIAB O=C(Cn1ccn2nc(-c3ccc(Cl)cc3)cc2c1=O)N1CCC(Cc2ccccc2)CC1 9327603 NLKOAFNOHCZZED-UHFFFAOYSA-N 460.965 4.298 0 40 JIAB Cc1cc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)c(C)n1C1CC1 9378535 HDLMQDBVZZUJEB-UHFFFAOYSA-N 467.547 4.264 0 40 JIAB CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CC[C@@H](C)C3 9482080 ULNZPIXCYIYYFL-OLZOCXBDSA-N 488.610 4.037 0 40 JIAB C[C@H](NCc1nnc2c(Cl)cc(C(F)(F)F)cn12)C(=O)Nc1ccc(Br)cc1 9530667 GDBQIVKSNZNWCV-VIFPVBQESA-N 476.684 4.281 0 40 JIAB O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCN(Cc2cn3ccccc3n2)CC1 9637957 ZZPIBANISCEHQH-UHFFFAOYSA-N 468.586 4.207 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCSc3nc4ccccc4[nH]3)cc2)nc(C)n1 9725694 YTHGGJWQHVZXRF-UHFFFAOYSA-N 496.618 4.282 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)n1-c1ccccc1 9730051 UOTDSDOMBAQZOY-LJQANCHMSA-N 476.558 4.226 0 40 JIAB COc1ccc(CCN2C(=O)N(c3cccc(C)c3)C(=O)[C@H]2CC(=O)Nc2ccc(OC)cc2)cc1 9846503 CXMZPMRITLKFBL-RUZDIDTESA-N 487.556 4.421 0 40 JIAB O=C(c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)N1CCCc2ccccc21 9986526 YZTUFFVIXKYUKS-UHFFFAOYSA-N 453.608 4.054 0 40 JIAB Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 10130955 UZCQQBUEXVMIIA-GOTSBHOMSA-N 475.497 4.086 0 40 JIAB O[C@H](COc1ccc(OC[C@@H](O)CN2CCCc3ccccc32)cc1)CN1CCCc2ccccc21 12042906 XJJBGLFKQBAWFV-UIOOFZCWSA-N 488.628 4.072 0 40 JIAB COc1ccc(OC)c([C@@H]2c3cccn3CCN2C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1 12344347 ONKSAYLVLSUTQD-HSZRJFAPSA-N 467.522 4.168 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1 12712111 ZCTBLTHOKBXNOG-NSYGIPOTSA-N 472.593 4.010 0 40 JIAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccc(Br)cc1 12782112 JICKYCUAFXALRM-UHFFFAOYSA-N 468.277 4.119 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)O2 12897719 BLNNVFZLFFZBQQ-BDJLRTHQSA-N 482.389 4.203 0 40 JIAB O=C(COc1ccc(C2SCCCS2)cc1)NCc1ccccc1CN1CCOCC1 12902132 PWCPYEWXXQXQPA-UHFFFAOYSA-N 458.649 4.083 0 40 JIAB Cc1cc(=O)c(C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)nn1-c1ccccc1Cl 12918178 SSDWJSDFLSWDPM-UHFFFAOYSA-N 464.997 4.276 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)nc1C 13037883 XIZMQSBLJUMCSX-UHFFFAOYSA-N 493.994 4.359 0 40 JIAB Cn1cccc1C(=O)NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 13095451 JUWVLCJBHLYPLT-BUHFOSPRSA-N 494.507 4.137 0 40 JIAB 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O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccccc1)Nc1ccc(Br)cc1 13896976 UYIJGOPWQORGGB-FQEVSTJZSA-N 464.319 4.445 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1cc(C(F)(F)F)ccc1Cl 15042044 YXUNSXJYXSPDQF-UHFFFAOYSA-N 455.864 4.354 0 40 JIAB COc1ccc(S(=O)(=O)Nc2c(NC3CCCCC3)c3ccccc3oc2=O)cc1OC 15942495 RODZVWWWCFOMSG-UHFFFAOYSA-N 458.536 4.356 0 40 JIAB COc1ccc(-c2noc(CSc3ccc(-c4ccc5c(c4)OCO5)nn3)n2)cc1OC 16845682 IGFUVDQEKWHJAJ-UHFFFAOYSA-N 450.476 4.232 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C1CCN(C(=O)c3cccc4ccccc34)CC1)CC2 16912084 WUTNVLWDTOIVDS-UHFFFAOYSA-N 458.558 4.294 0 40 JIAB CCN(CC)CCCn1c(SCC(=O)Nc2ccc(N3CCCC3)cc2)nc2ccccc2c1=O 16980517 SMMYLBBCBZWQEQ-UHFFFAOYSA-N 493.677 4.459 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCc3cc(Cl)ccc3OC)nc2c1 18437867 HRPJNQGRAHCTPY-KRWDZBQOSA-N 474.966 4.316 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)c(=O)[nH]c12 19973133 SMBYLMQWBIAIGA-WMZHIEFXSA-N 492.649 4.410 0 40 JIAB CC(C)Oc1ccc(CNC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 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464.537 4.103 0 40 JIAB Cc1cc(OCC(=O)N2CCC3(CC2)CO[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)ccc1Cl 643550870 QKNGEYXVUMCYLN-AWRGLXIESA-N 466.018 4.134 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)c3c(F)cccc3F)C2)C1=O 643561605 VWEBYHZWLVLUEV-SANMLTNESA-N 456.533 4.451 0 40 JIAB O=C1c2ccccc2OCCN(C(=O)c2cccc3[nH]ccc23)CCCCC2(CO)CCN1CC2 643575382 QMECUUYUOVOYPQ-UHFFFAOYSA-N 475.589 4.088 0 40 JIAB CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1 687784 SZIKIPBKAHBPNF-UHFFFAOYSA-N 481.691 4.481 0 40 JIAB NC(=O)c1c(NC(NC(=O)c2cccs2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 721259 MSEJWBYPMWFBDD-UHFFFAOYSA-N 471.448 4.450 0 40 JIAB COc1ccc(-n2c(SCC(N)=O)nc3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 755278 DOZRYYGHKJJWJE-CYBMUJFWSA-N 457.621 4.184 0 40 JIAB Cc1cccc(C(=O)N[C@@H](NC(=S)Nc2cccc(C(=O)O)c2)C(Cl)(Cl)Cl)c1 836742 IEIHTIDGUMPXQR-INIZCTEOSA-N 460.770 4.106 0 40 JIAB CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc(C)ccc3[nH]c2=O)c1 883341 WZFDEROCCGZPAP-UHFFFAOYSA-N 490.581 4.404 0 40 JIAB COc1ccc(CN(Cc2cc3c(C)ccc(C)c3[nH]c2=O)C(=S)NC[C@H]2CCCO2)cc1 884208 UFHBBHMGXUWRNQ-JOCHJYFZSA-N 465.619 4.209 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 925785 OCAAUEKWXLKRSB-UHFFFAOYSA-N 468.536 4.213 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)c1cccn(Cc2ccc3c(c2)OC(F)(F)O3)c1=O 1391162 QGABURRQNSRYRY-UHFFFAOYSA-N 452.335 4.489 0 40 JIAB CCOC(=O)[C@](NC(=O)c1ccccc1)(Nc1nc2ccc(OCC)cc2s1)C(F)(F)F 2050071 GPQHWSHRWACEMI-FQEVSTJZSA-N 467.469 4.359 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccc3)c2=O)=N1 2237683 SFTFZWOJJXAYSA-FOOJEKODSA-N 469.541 4.013 0 40 JIAB O=C(CSc1nnc(-c2cnccn2)n1-c1ccccc1)c1ccccc1Br 2323672 SLOIMXNXFAUJEY-UHFFFAOYSA-N 452.337 4.462 0 40 JIAB COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1OC 2655016 JNRGXXVGABVARN-IBGZPJMESA-N 494.569 4.368 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 3286525 WFJUYFVAZUDRNB-UHFFFAOYSA-N 489.601 4.424 0 40 JIAB COc1ccccc1N1C[C@@H](C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)CC1=O 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CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)C1=O 9778718 ULCGKCCVVLWIPC-YWEHKCAJSA-N 455.558 4.334 0 40 JIAB CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2Cc2cccnc2)cc1 9934015 RDJKSUQMSQSYHW-HSZRJFAPSA-N 476.508 4.376 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2Br)c1 9985451 QVUOOYDEQMEHCA-UHFFFAOYSA-N 482.183 4.024 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1ccco1 10027799 DGHNXTNDALCTSA-QFIPXVFZSA-N 469.545 4.244 0 40 JIAB Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1NS(C)(=O)=O 10314567 JQOBXHBGLZXCSG-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OCC)S(=O)(=O)c2ccccc2)c1C 10442424 OZISPVMRTXLUDE-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)cc1OC 11916951 XNQMQNHRTKKLFP-HSZRJFAPSA-N 451.519 4.217 0 40 JIAB O=S(=O)(N[C@H](c1ccccc1)c1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc2c(c1)OCCO2 12506186 AQAVBYYDOHEMTK-OAQYLSRUSA-N 489.475 4.421 0 40 JIAB Cc1ccccc1-n1cnnc1SCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 12513488 AFECQTCVBWGHPV-UHFFFAOYSA-N 461.513 4.035 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2c(NC(C)=O)sc(C)c2C)sc2c1CCCCC2 12591288 FCFQYVSEWKLRQD-UHFFFAOYSA-N 478.592 4.236 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc3nc(NC(=O)COc4ccc(OC)cc4)sc3c2)cc1 12651172 WXEHVNOGDNVIJB-UHFFFAOYSA-N 493.541 4.349 0 40 JIAB O=c1cc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@@H]2CCCO2)c2ccc(O)cc2o1 12690420 CDYOGRRFHLMOQJ-INIZCTEOSA-N 470.934 4.333 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCC(CCc4ccc(C)cc4)CC3)CC2)c1 12787865 QQBIBODHGHWJMN-UHFFFAOYSA-N 496.673 4.470 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)Cn2c(S)nnc2-c2ccc(Cl)cc2)c1 12797216 KOKMNATUEJCDLY-SFHVURJKSA-N 458.971 4.268 0 40 JIAB O=C(/C=C/c1c(Cl)nc2ccccn12)Nn1cnc2scc(-c3cccs3)c2c1=O 12816771 XJDAVXFFJDTQRX-VOTSOKGWSA-N 453.936 4.271 0 40 JIAB O=S(=O)(c1cccc(F)c1)N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 12881319 RMNOFBYHTGWZQQ-UHFFFAOYSA-N 472.542 4.147 0 40 JIAB CCCN(Cc1ccc(OCC(C)C)c(OC)c1)C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O 13096142 RYJOTKONGZVWRZ-SFTDATJTSA-N 458.599 4.034 0 40 JIAB COc1ccc(CN(C)CN2C(=O)NC(c3ccc(C)cc3)(c3ccc(C)cc3)C2=O)cc1OC 13121510 GIFVQDSZMSHFEN-UHFFFAOYSA-N 473.573 4.206 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(Br)cc4F)CC3=O)c2c1 13944647 GKLWGKJPUJXYOQ-OAHLLOKOSA-N 458.331 4.408 0 40 JIAB Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc4c(c1)OCCO4)C(=O)N3C(C)(C)C[C@H]2C 14671811 XKVKDLCNDQXMEE-SGANQWHYSA-N 450.560 4.331 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C/c3ccccc3)c(=O)n2[C@@H]1c1ccccc1Cl 15018676 FIAAERPVOPLDJK-KICVQXFTSA-N 464.974 4.117 0 40 JIAB O=C(Nc1ccnn1Cc1cccc(Cl)c1Cl)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 15239868 UCKRBWNYUBPTAE-HNNXBMFYSA-N 487.343 4.001 0 40 JIAB CCOc1cc(C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc(OCC)c1OCC 15734179 CBTADKJFLVQFBJ-UHFFFAOYSA-N 472.563 4.188 0 40 JIAB O=C(Nc1ccc(N2CCOCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1)[C@H]1CC=CCC1 15766445 UXOMCYCTAUOBGE-KRWDZBQOSA-N 475.998 4.272 0 40 JIAB COc1ccc([C@H](C)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 15905554 HTWWWPYOFJLLQZ-SAOBMBRDSA-N 488.462 4.076 0 40 JIAB CCOc1c(Cl)cc(C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc1Cl 16749994 PKMFPZAUAFWEMU-HNNXBMFYSA-N 460.354 4.361 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc2c(c1)OCCO2 16841804 MDWUHBYZQBDMIO-UHFFFAOYSA-N 480.524 4.118 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc32)cc1 16954435 RRXVQRAIJOFDFF-UHFFFAOYSA-N 482.558 4.106 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccccc1OC 19820291 HURTZTZXLUZIHR-RPWUZVMVSA-N 455.514 4.360 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CCCCCCC1 20007380 XQVHNRJBGZEORH-JOCHJYFZSA-N 458.624 4.122 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccc(F)cc3)c(C)c2)cc1C 20022596 CSHPWFPPABDGMT-UHFFFAOYSA-N 456.539 4.247 0 40 JIAB COc1cc(NC(=S)NC(=O)c2ccc(Br)cc2)ccc1-c1ccc(CO)o1 20151971 GSPMOCNHNPKZKH-UHFFFAOYSA-N 461.337 4.337 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccccc3)c2)cc1OC 20453704 WYKKPTLYZORFBT-QGZVFWFLSA-N 454.548 4.304 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)c1 20462293 DRHZPPKJVVDDTE-LJQANCHMSA-N 498.601 4.094 0 40 JIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 20494463 XKTRAHNUVXVXRO-KRWDZBQOSA-N 451.957 4.393 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)c(OC)c1 21595798 JGBLSKBIONNTRV-GFCCVEGCSA-N 475.636 4.142 0 40 JIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)c2ccccc2N1 22277873 BWNVVSYJTOETCO-SFHVURJKSA-N 498.486 4.431 0 40 JIAB Cc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 24193008 WRRXDLYXWBRCFN-OAHLLOKOSA-N 482.370 4.485 0 40 JIAB CCc1ccc(-c2nc(C(=O)OCC(=O)N[C@H](c3ccccc3)c3nccn3C)cs2)cc1 24903088 NUJGCTZCJPTDJD-JOCHJYFZSA-N 460.559 4.169 0 40 JIAB Cc1cc(CN(C)C(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cc2)no1 25136304 LKDORGZCEVTMIS-UHFFFAOYSA-N 468.362 4.292 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1)N1CCc2ccccc2C1 26110435 PMOSWIQXYRHICE-SFHVURJKSA-N 467.418 4.120 0 40 JIAB CCOC(=O)c1c(C)oc2ncn(Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c12 27990687 WYHPRSGBCWXFPO-UHFFFAOYSA-N 454.486 4.376 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2)CC1=O 33320791 YDCRCHAEDFUZMY-WOJBJXKFSA-N 457.530 4.005 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(C)n(-c4cccc(Br)c4)c3C)C2=O)o1 33879417 OAGZLARHOVMFOR-GRSHGNNSSA-N 498.333 4.329 0 40 JIAB O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 33974797 PQXKDMSYBGKCJA-GGYSQDOYSA-N 492.689 4.256 0 40 JIAB in-vitro COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2C)cc1 34687489 SMHFMRIMZFSJRA-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB O=C(NCc1cccc(CN2CCOCC2)c1)C1CCN(Cc2c(Cl)cccc2Cl)CC1 38831359 KXKXAJXSFCYQAO-UHFFFAOYSA-N 476.448 4.354 0 40 JIAB CCOc1ccc(NC(=O)c2cc3sc(N(C)C)nc3s2)cc1S(=O)(=O)N1CCCCC1 40155155 ZIHFPPJNFIYIML-UHFFFAOYSA-N 494.664 4.249 0 40 JIAB COc1ccc(-n2cc(C(=O)O)c3c2[C@H](c2ccc(OC)c(OC)c2OC)CC(O)=N3)cc1 40312612 WVOAKGJBMWWSNO-INIZCTEOSA-N 452.463 4.334 0 40 JIAB biogenic COc1cccc(-c2cc3c(nc(C)n3[C@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3)n2)c1 41104866 TUSMYHMISWVEHA-IBGZPJMESA-N 476.558 4.027 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)cc1Cl 44884316 AGGTXTBAFJSDAS-UHFFFAOYSA-N 494.997 4.198 0 40 JIAB CC(=O)NC1(c2noc(CCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)n2)CCCCCC1 59994303 WUTMAKQYXSTNCU-NRFANRHFSA-N 480.613 4.468 0 40 JIAB Cc1cccc(-c2nnc([C@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)c1 62734754 VKSLLMZUKIFQPZ-SFHVURJKSA-N 476.968 4.128 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(F)cc3F)Oc3cc(C)ccc32)cc1 64986051 QSCRYCCLLKAPDM-QFIPXVFZSA-N 458.486 4.177 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2)N[C@H]1CCc2ccccc21 67291216 LOTHOWYXUQKYNO-QFIPXVFZSA-N 485.565 4.069 0 40 JIAB CCc1c/c(=N\NC(=S)NC[C@@H]2CCCO2)oc2cc3c(cc12)CCC1(CCCCC1)O3 70655969 LFBCPKJGQZSRIJ-ZCVHIRLZSA-N 455.624 4.482 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)cc2)cc1OC 85875976 YDMXEXBMDNXHJE-WEEWSOIPSA-N 477.605 4.350 0 40 JIAB biogenic COc1cc(OC)cc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)c1 96012492 XCANYZFWRJLDRG-HSZRJFAPSA-N 482.558 4.261 0 40 JIAB Cc1c2c(CSc3nnc(-c4ccccc4)o3)n[nH]c(=O)c2nn1-c1ccc(Cl)cc1 96305999 QBLMMEVOSIKGBP-UHFFFAOYSA-N 450.911 4.413 0 40 JIAB Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@H]1[C@@H]1C[C@@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 101175621 BSAGTKGJHCSTKJ-ABFXUVFHSA-N 474.607 4.423 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102750590 XHLDEPUWGZRKSE-XPWALMASSA-N 464.905 4.101 0 40 JIAB COc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc(O)ccc3Br)C2=O)cc1 105972559 ZCRBJNOIEKTOBR-FDFHNCONSA-N 495.329 4.214 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1 113470897 WIQFQLURZJSFLS-QFIPXVFZSA-N 490.537 4.460 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cccc(C(F)(F)F)c3)CC2=O)cc1Cl 138945518 VJHCPKMQCJLOFZ-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CC(C)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)C1 197469491 FWYYYOQSOJNYEW-HNNXBMFYSA-N 478.376 4.136 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Br)cc1 222490936 PRVDODKWLVSEKE-NRFANRHFSA-N 461.400 4.468 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)CN(c3cccc4ccccc34)S(C)(=O)=O)s2)cc1 222610348 XMMUVFBIQFTQQJ-UHFFFAOYSA-N 452.561 4.071 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)(C)C)ccc1Br 222661145 UDSHEIXTMNAGHQ-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)c(C)c1 222816807 JLERDBCKKMUNFO-INIZCTEOSA-N 495.439 4.145 0 40 JIAB C[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 223651796 VWXGVGFVKUACJV-INIZCTEOSA-N 486.556 4.353 0 40 JIAB CCc1ccc([C@H](C)NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 224023951 LYMBRFFUBASUOT-SFHVURJKSA-N 498.576 4.232 0 40 JIAB COc1cccc(N(Cc2ccc(C(=O)NC[C@@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 224692958 VECMKNVRRZIHES-LJQANCHMSA-N 452.576 4.195 0 40 JIAB Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c(C)n1C1CC1 225388417 WVUHKJUVMVKBDH-DHIUTWEWSA-N 481.647 4.383 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1 225552118 VRIOERCBDLSQLA-HXUWFJFHSA-N 479.042 4.277 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N[C@H](C)COc1ccc(C)c(C)c1 225562684 QWBZCPCXXUNEER-OAQYLSRUSA-N 488.650 4.003 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)c2ccc(F)cc2)c1 225939538 BTYQFPNUWOJBED-UHFFFAOYSA-N 454.567 4.339 0 40 JIAB COc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)c1 225941409 MWBCEKNGWZIXLR-UHFFFAOYSA-N 452.576 4.184 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)C2CCCCC2)cc1 226063748 MBSJCIRKSVKPAE-IBGZPJMESA-N 456.608 4.387 0 40 JIAB COc1cccc([C@@H]2CN(Cc3ccccc3)C(=O)C23CCN(C(=O)CC(C)(C)CC(=O)O)CC3)c1 257262950 LNTIYGITGCLXAY-DEOSSOPVSA-N 492.616 4.321 0 40 JIAB O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCC[C@@]2(CC1)CN(c1ccccc1)C(=O)O2 257307087 SXDVQXQCXXEGJP-HHHXNRCGSA-N 465.569 4.446 0 40 JIAB O=C(O)CN1C(=O)N/C(=C/c2c(OCc3ccc(Br)cc3)ccc3ccccc23)C1=O 408596008 YOLVOMAQAJKMLQ-YBFXNURJSA-N 481.302 4.159 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@H](C)NC(=O)c1ccccc1F 408597061 ZMFIPOVHYCYXBU-AWEZNQCLSA-N 459.522 4.106 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(C)ccc3OC)c(Cl)c2)cc1 408636691 SXLWEFJVGNNYDU-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(Cl)c5)C4)c3)C(=O)[C@H]2C1 408639692 GXRZNDKWTMOGQQ-HSQYWUDLSA-N 492.959 4.453 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 408660038 UKQGAYBBCCMAMY-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2C)cc1 408660613 BFMHCFKFQRQYAW-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB Cc1cc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)c2)ccc1Br 408663680 QFDQSOWWTXWWCK-RTBURBONSA-N 499.361 4.233 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H](c5ccccc5)[C@@H](C4)[C@H]3C2=O)cc1)Nc1ccccc1 408671146 YQHZEPABVLHQPY-BUSIPVBWSA-N 494.547 4.411 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(C)n(CC)c4ccccc34)c2=O)=N1 409039878 XDKWADTXHKNINI-ZMIGGIFCSA-N 485.609 4.081 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 409096637 KEAZEFORHZHPGA-STZFKDTASA-N 491.525 4.249 0 40 JIAB COc1ccc(NC(=O)N[C@H]2CCCN(c3ncccn3)C2)cc1OCc1ccc2ccccc2n1 590341571 HKJKUDWXZNCJQE-NRFANRHFSA-N 484.560 4.403 0 40 JIAB CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)Cc1cccc(c1)CN(CC(C)C)CCOCCO2 643580786 UVMKCSAWJXHXQT-MUUNZHRXSA-N 493.692 4.359 0 40 JIAB O=C(c1cc(-c2ccccc2)no1)N1CCC[C@@]2(C[C@@H](O)[C@H](c3ccccc3)N(CC3CC3)C2=O)C1 2037879066 MMKSHZAGBZKCEF-DOBADDLBSA-N 485.584 4.309 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)C[C@@H]3CCCCO3)Cc3ccccc31)N2Cc1cccnc1 2037942774 AMUUYRYDPCONNQ-PVHODMMVSA-N 490.648 4.159 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(=O)(=O)c2ccccc2)cc1 628903 CJGZSPGNCCKJGP-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB COc1ccc2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1 917066 ZBYROJGTHUZAHS-UHFFFAOYSA-N 482.583 4.192 0 40 JIAB O=C1N[C@@H](c2ccccc2)C2[C@H](c3ccccc3)NC(=O)NC2(c2ccc(Br)cc2)N1 939779 JCNGEUSSAQRQEZ-ZRDDSIGQSA-N 477.362 4.326 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)o1 1339215 RFPXMIQLXBPHID-AREMUKBSSA-N 483.528 4.325 0 40 JIAB CCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)c(OC)c(OC)c4)n3)ccc21 1366651 GEUHNXFHOGGSPO-UHFFFAOYSA-N 467.547 4.387 0 40 JIAB O=C(COC(=O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O)Nc1ccccc1F 1917116 UPNDBJLPPIZHPC-UHFFFAOYSA-N 494.089 4.217 0 40 JIAB CCOc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccccc4)n12)CC(C)(C)OC3 2206113 OVMSSLSDORFOBD-UHFFFAOYSA-N 469.592 4.320 0 40 JIAB CC1(C)C[C@H](n2nc(O)c3c2NC(=O)CS[C@H]3c2ccc(Br)cc2)CCO1 2369136 LAEZQJWZUHSRKV-CJNGLKHVSA-N 452.374 4.256 0 40 JIAB CN(Nc1cc(N)n(-c2cccc(C(F)(F)F)c2)c(=O)n1)c1ncc(C(F)(F)F)cc1Cl 2569435 GENLRJYLOUPXET-UHFFFAOYSA-N 478.784 4.364 0 40 JIAB O=C(OCCN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc(Cl)c1 3223789 SUUKDKNIWHHFEU-MXXWWZHRSA-N 457.913 4.389 0 40 JIAB COc1ccc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1OC 3240521 YZSQSDCWKPOXPZ-UHFFFAOYSA-N 469.494 4.347 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)c1 3530269 AYBQTLFMXJVENU-UHFFFAOYSA-N 489.553 4.336 0 40 JIAB COc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)sc2c1 6146445 UMLQAEPWCGKREQ-UHFFFAOYSA-N 497.554 4.129 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCCCn3ccnc3)n2)cc1 6240018 SHQNHFLDSWVLDI-UHFFFAOYSA-N 465.501 4.056 0 40 JIAB O=C(CSc1nnc(C2CC2)n1C1CC1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8965736 HPHJMPDPZLKFNF-UHFFFAOYSA-N 467.517 4.077 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2C)c(C)n1C[C@@H]1COc2ccccc2O1 9120317 QNGTWVGRHJJYRB-CQSZACIVSA-N 466.485 4.067 0 40 JIAB Cc1sc2nc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n(C(C)C)c(=O)c2c1C 9124982 LZDJLWOEGVKLOG-UHFFFAOYSA-N 497.646 4.184 0 40 JIAB Cc1cc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c2ccccc2n1 9162355 WSRCHAXNWXELFI-UHFFFAOYSA-N 473.451 4.194 0 40 JIAB CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 9263381 YBNAAIFEBPTHFP-NEPJUHHUSA-N 465.004 4.018 0 40 JIAB Cn1c(=O)c2c(SCc3ccc(Cl)c(Cl)c3)nc(-c3cccs3)nc2n(C)c1=O 9278065 VERIWAWPBWMANH-UHFFFAOYSA-N 465.387 4.355 0 40 JIAB O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NCc1ccc2c(c1)OCO2 9394675 AJQOKUOMQVDCAF-UHFFFAOYSA-N 493.610 4.270 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)c4cc(C)n(C[C@@H]5CCCO5)c4C)C3=O)ccc2c1 9494090 DBWLYHRJLMFVIL-NEKDWFFYSA-N 489.572 4.096 0 40 JIAB CCOc1ccccc1[C@@H]1CC(c2ccccc2NS(C)(=O)=O)=NN1C(=O)c1ccccc1 9517129 FAHRZHRIQNFFKR-QHCPKHFHSA-N 463.559 4.448 0 40 JIAB C[C@H](OC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)Nc1ccc(N2CCOCC2)cc1 9558542 SOVVMNJKOKPDQU-INIZCTEOSA-N 464.543 4.328 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(=O)NCc3ccc(F)cc3)c2n1 9589055 KQWWBRAHPPFXDB-UHFFFAOYSA-N 451.281 4.228 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9641895 QMRJYECNGBGRMV-MHZLTWQESA-N 486.597 4.411 0 40 JIAB O=C(CN1N=N[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]21)Nc1ccc(Oc2ccccc2)cc1 9674584 QGBCYNNQVKYWHB-FGZHOGPDSA-N 475.892 4.064 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 9713106 CQYVOOAGKYMCNP-UHFFFAOYSA-N 484.578 4.241 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2ccc3c(c2)OCCO3)c1 9788942 HASFXPHIXRIQJV-UHFFFAOYSA-N 470.572 4.014 0 40 JIAB O=C1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N[C@@H]3CCCc4ccccc43)c2)c2ccccc2N1 9812548 FNPQQCXOAJQNRY-HXUWFJFHSA-N 495.988 4.295 0 40 JIAB O=C(Cn1cc(C(=O)c2ccc(F)cc2)c(=O)c2cc(Cl)ccc21)Nc1ccc2c(c1)OCO2 9856126 CYZAGZIRJOFAJK-UHFFFAOYSA-N 478.863 4.392 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC(=O)Nc1ccc(OCc2ccccc2)cc1 9892533 WCDVZAXDIICFKB-VWLOTQADSA-N 474.557 4.275 0 40 JIAB COc1ccc(C)cc1Nc1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccccc12 9908879 WODUWZUJQFSKTD-UHFFFAOYSA-N 459.531 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCC(C(=O)N4CCCCCC4)CC3)cc2)cc1 9954314 FNOGSFGGVGJJAS-UHFFFAOYSA-N 497.661 4.075 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F)NC(=O)NC1CCCC1 9987597 DJMQEBCTTJIALO-UHFFFAOYSA-N 457.506 4.073 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1cc(Cl)cc(Cl)c1 10041481 ZCMBUQCQBHLMMY-SECBINFHSA-N 452.157 4.061 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(C)noc3n2)s1 10642654 PDAIWKAPWQXMEE-UHFFFAOYSA-N 456.549 4.071 0 40 JIAB C[C@H]1CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CC[C@@H](C)C4)CCO1 11394095 DVZDZRQPZNJJSY-CABCVRRESA-N 461.653 4.037 0 40 JIAB Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(-c3ccc(F)cc3)nc2n(C)c1=O 11758213 QLDOSYGJQDZQOF-UHFFFAOYSA-N 476.455 4.144 0 40 JIAB COc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC(F)F)cc4)[C@H]3C2=O)cc1 11859563 NIFZWSXERABNCS-FSSWDIPSSA-N 466.440 4.348 0 40 JIAB COc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1 12490322 WCFUYGAWSSHGSL-HSZRJFAPSA-N 479.602 4.176 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)cc1 12583474 NPYJQMHAFJWUTB-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(Cc3ccco3)[C@H]3CCS(=O)(=O)C3)c2n1 12607277 AOFIOEGCMWWYKP-AWEZNQCLSA-N 483.373 4.038 0 40 JIAB CCCCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2NC(=O)c2ccccc2)cc1 12629069 MLUBTYDXYORIOM-QFIPXVFZSA-N 496.633 4.137 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCc1ncc(-c2ccccc2)o1 12647949 XWWOMLAVWIYOEI-UHFFFAOYSA-N 483.590 4.486 0 40 JIAB C[C@H](NC(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O)c1ccc2c(c1)OCO2 12697223 IFFSDVZJEBPMNF-ZDUSSCGKSA-N 467.934 4.385 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12712782 LEGGJCXRDLUVNJ-VWLOTQADSA-N 465.573 4.245 0 40 JIAB Cc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12796358 BXGSSDHASVCZQI-DEOSSOPVSA-N 482.627 4.488 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1Br 12802004 FVKVEBSNSRQAAW-UHFFFAOYSA-N 497.411 4.040 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)NCCCc1ccccc1 12889086 MQJIDHWFMDIVBJ-MAUNHCGISA-N 493.673 4.315 0 40 JIAB biogenic CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)C1=O 12908713 LISICGDEQJYDJG-MHZLTWQESA-N 465.513 4.041 0 40 JIAB CN1C(=O)[C@@H](C(c2cccc(Cl)c2)[C@H]2C(=O)c3ccccc3N(C)C2=O)C(=O)c2ccccc21 12911940 MHDZPHVLUJLIQC-GOTSBHOMSA-N 472.928 4.375 0 40 JIAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC(c2nc3ccccc3s2)CC1 13117447 SIMZICJZFIFHOP-UHFFFAOYSA-N 481.599 4.388 0 40 JIAB COc1cccc(N(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)c1 13494331 CFUMJPXQMSINPK-QFIPXVFZSA-N 450.564 4.384 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(CC)n23)C[C@H](C)CC5)s1 13499769 CTIPLEAFOJBQFX-SNVBAGLBSA-N 473.653 4.171 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NC(C)(C)C)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686657 XJATZSPYNLYPGX-NRFANRHFSA-N 459.612 4.015 0 40 JIAB CC[C@H](C(=O)NCCSCc1cccc(C)c1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712366 LWYIGRSXMRPXHO-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB CCOc1ccc(CN(C)Cn2nc(Cc3ccccc3)n(CCOC)c2=S)cc1OC 14242264 HCGTXHAWCAMLDH-UHFFFAOYSA-N 456.612 4.148 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2Cl)CC1 14271847 AQITXWLQWLFJBK-IZZDOVSWSA-N 459.015 4.017 0 40 JIAB Cc1cccc(-n2c(S[C@@H](C)C(=O)NC(=O)NC(C)(C)C)nc3ccccc3c2=O)c1C 15817390 BBKIKZUWQVPZAW-INIZCTEOSA-N 452.580 4.107 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3nc4ccc(Br)cc4s3)CC2)c1 15882400 BCWWPOUABPPJRK-UHFFFAOYSA-N 462.369 4.038 0 40 JIAB C[C@@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@@H]12 15931101 AZWIMXHDVVOOTM-VKHQOIBJSA-N 474.354 4.381 0 40 JIAB O=C(CCC(=O)c1ccc(Br)cc1)NCc1ccc(C(=O)N2CCCCC2)cc1 16142573 ZFISEPFWZNKNQO-UHFFFAOYSA-N 457.368 4.355 0 40 JIAB CCOC(=O)C1CCN([C@@H](c2cccc(C(F)(F)F)c2)c2sc3nc(CC)nn3c2O)CC1 16690086 YAEVTHOGJMAZDJ-KRWDZBQOSA-N 482.528 4.442 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(F)cc(F)cc4s3)cc2)C1 17244819 KFMQEMWTWUHSCA-STQMWFEESA-N 465.547 4.493 0 40 JIAB COc1cc(Br)c(S(=O)(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1OC 17320239 BGFPIXVWXQBFBY-UHFFFAOYSA-N 477.332 4.465 0 40 JIAB O=C(Cn1c(CN2CCCC2)nc2sc3c(c2c1=O)CCCC3)Nc1cccc(Cl)c1 19983724 JCEKLCFPSSLCBS-UHFFFAOYSA-N 456.999 4.225 0 40 JIAB C[C@@H](NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(C)(=O)=O)c1cccc(Br)c1 20015431 IFVDZACEJIALAQ-GFCCVEGCSA-N 494.238 4.395 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 20239736 WCFWJJQDKYFLSA-HHHXNRCGSA-N 457.599 4.423 0 40 JIAB O=S(=O)(Cc1ccccc1F)c1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1 20443459 CIMCKIQLVFYXTP-UHFFFAOYSA-N 475.494 4.427 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(Oc2ccccc2)cc1 20460454 KCBURXIHSXNSMX-UHFFFAOYSA-N 479.558 4.010 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573962 LPKBNQPEJRJSLF-SANMLTNESA-N 475.545 4.306 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(N3CCN(Cc4nc5ccccc5n4C)CC3)cc2)cc1 20621963 WMMWAOXXHOJAOC-UHFFFAOYSA-N 469.589 4.221 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)c2c[nH]nc2-c2ccc(Cl)cc2)cc1OCC 21308765 PJTRSABBINHYPF-UHFFFAOYSA-N 456.930 4.238 0 40 JIAB COc1cc(NC(C)=O)c(C(=O)OCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)cc1OC 21382603 JQWQPBIZBYQWLI-UHFFFAOYSA-N 486.908 4.049 0 40 JIAB Cc1ccc2nc(COc3cccc(C(=O)N[C@H](C)c4ccc(-n5cncn5)cc4)c3)cn2c1 22375323 AYVWCJICLRCZBZ-LJQANCHMSA-N 452.518 4.293 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 23376688 CNANUOUPMYGZGX-IBGZPJMESA-N 493.677 4.034 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2 23873450 UUJMOULJVRPGQR-ZADXLRFVSA-N 463.578 4.110 0 40 JIAB O=c1nc(SCc2cc(=O)n3c(n2)sc2ccccc23)[nH]c2sc3c(c12)CCCC3 24832174 SDBDRDIMKHBYFG-UHFFFAOYSA-N 452.586 4.378 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 24986025 JKVATVMXFNTOQO-AWEZNQCLSA-N 462.921 4.117 0 40 JIAB COc1ccc(NC(=O)c2ccccc2OCC(=O)Nc2ccccc2F)cc1N1CCCC1=O 28038043 QLOMLDIANPGMBN-UHFFFAOYSA-N 477.492 4.231 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2Sc2ccc(Cl)cc2)n(C)c(=O)n3C)cc1 28049045 NGHGZCWZNJZEHB-UHFFFAOYSA-N 490.006 4.491 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCN(C)Cc3ccccc3)c2)cc1 29929722 PPSRJDDQYLAEFJ-UHFFFAOYSA-N 451.592 4.048 0 40 JIAB CCOc1ccc(NC(=O)COc2cccc(N(CC)CC)c2)cc1S(=O)(=O)N1CCCCC1 32745081 WBVQXCXBFFAZLB-UHFFFAOYSA-N 489.638 4.124 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)ncc2S1(=O)=O 33039615 GXDHVGVSFLNYEF-UHFFFAOYSA-N 490.994 4.065 0 40 JIAB Cc1cc(S[C@@H](C)C(=O)Nc2ccccc2)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087611 VSPWNIHHMNAMGE-KRWDZBQOSA-N 455.605 4.447 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)c1ccccc1 33153758 UASDZXVRXCYWIO-IRLDBZIGSA-N 491.613 4.217 0 40 JIAB COc1ccc(C)cc1NC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Br)cc1 35507634 HXZPYLLKJKAFSQ-IBGZPJMESA-N 454.328 4.285 0 40 JIAB C[C@@H](c1nc2cc(Cl)ccc2n1Cc1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 40012064 LFHZOBRKLHUTQV-FDDCHVKYSA-N 452.986 4.122 0 40 JIAB COC(=O)CCc1c(C)nn(-c2ccc(C(=O)n3cccc/c3=N\C3CCCCC3)cc2)c1C 40025657 WPKZQHCMHWQFQO-AZPGRJICSA-N 460.578 4.318 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)c3cccc(F)c3)cc(=O)n21 41089765 IGLLJWJOIYUUTP-UHFFFAOYSA-N 455.877 4.096 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)C(C)(C)C)CC3)cc2)c(Cl)c1 57316227 AUSFFFVRSIQBEH-UHFFFAOYSA-N 473.042 4.470 0 40 JIAB COc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccc(C(C)C)cc3)c2=O)cc1Cl 57486517 RMFMTWRTPVHXHO-UHFFFAOYSA-N 451.914 4.006 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 64985413 WYFRFTGHAXAPIT-HSZRJFAPSA-N 452.532 4.069 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)Nc1ccccc1CN1CCc2ccccc21 70004276 MGWDRLYHAFGLCU-UHFFFAOYSA-N 481.643 4.277 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(F)cc2)C1 72314387 KCCUYMBQVXVUPQ-HSZRJFAPSA-N 487.578 4.127 0 40 JIAB CC(C)NC(=O)NC(=O)CSc1nnc(COc2ccccc2F)n1[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2 102212430 FUQMSFDUKMSWOU-OWSLCNJRSA-N 489.617 4.320 0 40 JIAB CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103461370 BZLWMYVSAZFXPX-ZCBNGCMQSA-N 452.913 4.346 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 107967718 ROLPCVPWEDSCNL-JLHYYAGUSA-N 470.982 4.265 0 40 JIAB O=C(O)CCC(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 113560254 IYNRYSPBOBQZIM-MRXNPFEDSA-N 467.330 4.221 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N(C)Cc2ccccc2F)cc1)c1ccccc1 222854380 OJDDXYOCQZAHMQ-LJQANCHMSA-N 454.567 4.456 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@@H](c1ccccc1)c1ccccc1C 222854484 FMRHSPZJDPYJPT-SANMLTNESA-N 466.603 4.092 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCc1ccc2c(c1)OCO2 223174495 KECBADKLRUDSKB-RUZDIDTESA-N 472.585 4.433 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2 223251004 HHJKFNSLNQRUCU-DLBZAZTESA-N 489.410 4.442 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1 223253032 SOXSDVILHJQKMG-MSOLQXFVSA-N 461.400 4.468 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 223352077 ZLEZWWJWKYJHNQ-IBGZPJMESA-N 450.988 4.159 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 223499414 NVVGBKLXDVVERL-UHFFFAOYSA-N 493.503 4.385 0 40 JIAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 223548625 ZSNFEDBECNAKLO-UHFFFAOYSA-N 487.021 4.230 0 40 JIAB CC[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1cc(C)ccc1C)S(C)(=O)=O 223563406 MIYHUNVIADBRAL-QFIPXVFZSA-N 454.592 4.196 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 224024104 RKXBEKSMTFYYTP-OAHLLOKOSA-N 463.625 4.332 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 224091723 XCYNYDCSGHAQIZ-UHFFFAOYSA-N 452.576 4.475 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1C(=O)N1CCCC1 224347471 QVASSZLHVQXAGC-UHFFFAOYSA-N 474.633 4.272 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3cc(C)cc(C)c3)S(C)(=O)=O)cc2)c1 224659064 WIIQXRPSNLNVLF-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)c2ccccc2O1 224945432 IODXVXMGLHUFLW-GOSISDBHSA-N 450.988 4.305 0 40 JIAB CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225730760 ZRPFEQGBFZSDKA-QHCPKHFHSA-N 457.574 4.440 0 40 JIAB COc1ccccc1[C@@H](C)NS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccccc1 225753916 QJCDWBBVCYGUPN-MRXNPFEDSA-N 454.573 4.159 0 40 JIAB CNC(=O)c1sc2nc([C@@H]3CCCCN3C(=O)CCCn3c(C)nc4ccccc43)ccc2c1N 257238594 HLSRZALMKMWIOJ-NRFANRHFSA-N 490.633 4.430 0 40 JIAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2cc(F)ccc2F)C1 257310564 UFQNSOGBFVWEAP-JWQCQUIFSA-N 452.501 4.349 0 40 JIAB CCn1nc(C(=O)N2CC[C@H](Oc3ccc(F)cc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)cc1C 257327067 WZUIWAICHXQOFB-NVQXNPDNSA-N 492.595 4.309 0 40 JIAB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3nccs3)n2)cc1OC 408546366 IKLHTVVLDNVBGW-UHFFFAOYSA-N 456.471 4.367 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2C)C1 408561783 LGAANTDBBMEFKY-CQSZACIVSA-N 457.379 4.350 0 40 JIAB Cc1cc(C)cc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCCCOC(C)C)c1 408573005 BCDKLHYSCHNRSD-UHFFFAOYSA-N 484.984 4.165 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl 408595530 QQYVBGACLPJWKX-SNVBAGLBSA-N 451.759 4.351 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@H](C)C(=O)c3ccc(C)cc3)CC2=O)cc1 408637973 OQEUNHOKSPWJOG-WIYYLYMNSA-N 451.519 4.119 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)OC(C)C)o2)c(OC)c1 408667980 QQRYYHWZUZAVFP-UHFFFAOYSA-N 457.508 4.050 0 40 JIAB COc1cc(OC)c(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1Br 408942392 XRCGLTAEMBGKPV-NVMNQCDNSA-N 491.363 4.450 0 40 JIAB CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1 409007527 XLSLZMCTBPXUOD-UHFFFAOYSA-N 452.576 4.130 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1 409111261 BBNSQZFCKNAQBH-UHFFFAOYSA-N 479.602 4.215 0 40 JIAB Cc1c(Cl)cccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3)CC2=O)cc1 409164407 IBUCEAZSIYVJTB-FQEVSTJZSA-N 491.975 4.335 0 40 JIAB CCCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)C1 409167931 KKLOELQXYRNWNV-AWEZNQCLSA-N 497.901 4.255 0 40 JIAB COc1cc(/C=C2\NC(=O)N(C)C2=O)cc(I)c1OCc1ccc(Cl)cc1 409187981 DXRYNMSXXPHNTC-NVNXTCNLSA-N 498.704 4.055 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2OC)N[C@H]1c1ccccc1OCC 409336756 QGJVSYFACZVAMN-QHCPKHFHSA-N 483.590 4.303 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)CC1 409408366 CBSQCFBMXOTXPY-AREMUKBSSA-N 477.586 4.025 0 40 JIAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N[C@H]1CCCc2c1[nH]c1ccccc21 524729098 CMRKLZDJPWVJIW-WNCULLNHSA-N 476.536 4.477 0 40 JIAB biogenic CC(C)Cc1cc(C(=O)N2CCC3(CC2)C[C@@H](O)[C@H](c2ccccc2)N(CC(C)C)C3=O)on1 2037873605 ZQSAAMFTLPVZTJ-VWNXMTODSA-N 467.610 4.086 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 1339413 FYPSWCWURFYWRV-DEOSSOPVSA-N 471.542 4.177 0 40 JIAB CCCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)cc(CC)c12 2091782 GEKGHUNSXUGLBQ-FQEVSTJZSA-N 471.575 4.415 0 40 JIAB biogenic COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)c1 2155988 UVIVUAQKUKUKOB-LBNVMWSVSA-N 465.553 4.370 0 40 JIAB biogenic O=C1c2oc3ccc(Br)cc3c(=O)c2[C@@H](c2ccccc2F)N1C[C@@H]1CCCO1 2222632 URLIIUYVFKKBKO-ORAYPTAESA-N 458.283 4.419 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCN(c3ccccc3F)CC2)c1 3237091 UVQOQNAXMSHVFK-UHFFFAOYSA-N 487.984 4.267 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1 3365055 IXKJLGXVJAMNDH-UHFFFAOYSA-N 470.525 4.471 0 40 JIAB O=C(OCc1cc(=O)oc2cc3c(cc12)CCC3)[C@H]1CS[C@@]2(c3ccc(F)cc3)CCC(=O)N12 3377994 XUDIBKLJLGKZCZ-QFQXNSOFSA-N 479.529 4.055 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccccc1F)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 4400184 YCQRDFYHFNERSC-AREMUKBSSA-N 489.551 4.382 0 40 JIAB O=C1/C(=C\c2ccccc2)c2ccc(Cl)cc2N1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 8764391 KNRNSNIBOPHABH-SJKPJESISA-N 457.961 4.466 0 40 JIAB biogenic COc1cc(NC(=O)C2=C(C)Nc3nc4ccccc4n3[C@H]2c2ccnnc2)c(OC)cc1Cl 8782707 PMALUBJFUJMRKF-QFIPXVFZSA-N 476.924 4.425 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCc3ccco3)n2-c2ccccc2F)cc1 9023801 AMJAJLLLEJKTBE-OAHLLOKOSA-N 452.511 4.472 0 40 JIAB C[C@H](Sc1nnc(Nc2ccccc2)s1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9056391 KQIYHQORGHFCHT-HNNXBMFYSA-N 489.648 4.186 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)OCc2sc3ccccc3c2Cl)cc1 9077104 LBSCSOQREZBSAD-UHFFFAOYSA-N 495.022 4.058 0 40 JIAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O 9314978 LGNZKSHRGBLOBD-NIYFSFCBSA-N 461.587 4.175 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCO2 9480693 UMWADBJYXFGLLU-UHFFFAOYSA-N 463.921 4.283 0 40 JIAB O=C(Nc1ccc(Br)cc1F)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9548784 ZFHDSOXXPUELEA-UHFFFAOYSA-N 461.740 4.278 0 40 JIAB O=C(CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1)NCc1ccc(F)cc1 9599920 LDWGAWUSSFUORG-UHFFFAOYSA-N 470.473 4.357 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(F)cc3)nn2[C@H]1c1cccnc1 9602029 RARJIKWROMHQCS-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)COc2ccccc2-c2ccccc2)c1 9613402 ONTXCRHTGCIFIR-UHFFFAOYSA-N 468.575 4.410 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)ccc2OC)cc1 9665227 QSUIABAHHBIKRQ-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB O=c1c(Cl)c(N2CCN(c3nc(C(F)(F)F)nc4ccccc34)CC2)cnn1-c1ccccc1 9741525 RUZURPMGGTYWTL-UHFFFAOYSA-N 486.885 4.175 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1=O 9781110 PULWBEVGJAHPOQ-SANMLTNESA-N 475.932 4.367 0 40 JIAB O=C(COc1ccccc1Br)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 10238611 GLNWNTBINOSOEP-UHFFFAOYSA-N 467.385 4.031 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 10441090 ICVNQXMGBFGORI-UHFFFAOYSA-N 468.531 4.060 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cc(Cl)c(OC)cc2OC)nc2ccccc2c1=O 10521959 SZXPTXHFZAYFQO-UHFFFAOYSA-N 491.997 4.225 0 40 JIAB O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2cc(Cl)ccc2Cl)c1)N1CCOCC1 12566948 NGXXEGUMDYBGOS-UHFFFAOYSA-N 480.826 4.477 0 40 JIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NCC(=O)Nc1ccccc1Br 12577702 VIOAGHSROCMXHK-UHFFFAOYSA-N 499.434 4.361 0 40 JIAB NC(=O)[C@@H]1CN(C(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c2ccccc2O1 12694707 GKHYKWLKFZCGTB-QHCPKHFHSA-N 472.932 4.015 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)o1 12707919 GGUFXAACJUYDSK-RUZDIDTESA-N 475.549 4.145 0 40 JIAB COc1ccc(C2=NN(C(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)[C@H](c3ccco3)C2)cc1 12785992 HVDWHQVQMWELMZ-FQEVSTJZSA-N 488.569 4.316 0 40 JIAB O=C(CNS(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ccc(Br)cc2)cc1 12989202 YAMXBCDPRDOYEL-UHFFFAOYSA-N 475.364 4.300 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 13141253 XDILYECVAYYDNF-UHFFFAOYSA-N 488.953 4.069 0 40 JIAB CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](C)C3)c1C 13141654 ALLVDCPUQVFXLR-LBPRGKRZSA-N 474.579 4.381 0 40 JIAB O=C1Nc2ccc(Br)cc2/C1=C/c1nc2ccccc2c(=O)n1-c1cccc(C(=O)O)c1 13388699 WANOHXMUWRLZBU-PDGQHHTCSA-N 488.297 4.339 0 40 JIAB O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1C(=O)NC[C@H]1CCCO1 13683815 PHKOXJLQBFAQCF-CQSZACIVSA-N 467.747 4.029 0 40 JIAB CSc1nc(N(C[C@H](C)O)C[C@@H](C)O)c2sc3nc(CC(C)C)c4c(c3c2n1)CCC4 13759158 ZCPNFNOWPYSWDE-OKILXGFUSA-N 460.669 4.217 0 40 JIAB COc1ccccc1N1CCN(C(=O)CCCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)CC1 13880359 VBTRJNMSQFQLIO-YULRPQQCSA-N 467.654 4.235 0 40 JIAB O=C(Nc1ccc(Br)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 14019305 PADDCVJJBBHFGN-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1Cl 14274081 HIOMGJCUWLWHEK-UHFFFAOYSA-N 479.949 4.280 0 40 JIAB COc1ccccc1N(CC(=O)N(Cc1ccco1)CC(F)(F)F)S(=O)(=O)c1ccccc1 16047023 NMLNAJZNTPJPGA-UHFFFAOYSA-N 482.480 4.075 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)Nc4ccc(C)cc4)nnc23)cc1 16051198 ZNMNIIWWGGTFNC-UHFFFAOYSA-N 469.570 4.440 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(F)cc3)c2=O)=N1 16740734 RXMAOKOYSWJJMK-FGGAIWKESA-N 475.570 4.075 0 40 JIAB Cc1cccc(OC[C@H](O)Cn2c([C@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)c1 16903249 MLVBQNHKCAOAMJ-SIKLNZKXSA-N 459.521 4.444 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc32)cc1 16954493 GBNCATAVDIRMMU-UHFFFAOYSA-N 499.035 4.352 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2[C@@H]1c1ccccn1 17243520 FOGAHGZETFZSNS-XMMPIXPASA-N 498.543 4.294 0 40 JIAB COc1cccc([C@@H](CNC(=O)CNC(=O)c2ccc(Oc3ccccc3)cc2)N2CCCC2)c1 17909229 BBAHTEQCMGEPKW-AREMUKBSSA-N 473.573 4.171 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1 18239595 YZXXXCLWWYPRFM-DHZHZOJOSA-N 484.618 4.228 0 40 JIAB COc1ccc([C@@H](CC(=O)NCCC2=CCCCC2)N(C)S(=O)(=O)c2ccccc2)cc1 19935791 PBAANCIGUJKEKG-XMMPIXPASA-N 456.608 4.454 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1 19940308 VMGRQNKZRUJDBW-MHZLTWQESA-N 476.584 4.327 0 40 JIAB CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2 19999585 IHCMAQXWUYVJFH-HOFKKMOUSA-N 466.647 4.119 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)sc2c1CCC2 20569461 CZFYGAHEQCVHDA-UHFFFAOYSA-N 470.572 4.467 0 40 JIAB Cc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2ccccc2C)c2ccccc23)cc1 20573933 XFWJTOSNVCIQLK-SANMLTNESA-N 457.555 4.222 0 40 JIAB CCOc1ccccc1NC(=O)CSc1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1 22536426 UQSWRFBNLRIGOP-OALUTQOASA-N 454.548 4.422 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1C(=O)N1CCCCCC1 26120763 TWGYDEPXYZCEPA-UHFFFAOYSA-N 461.609 4.184 0 40 JIAB CC[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 30754829 RJXOZXSEMLLQBH-HXUWFJFHSA-N 466.987 4.319 0 40 JIAB COc1cc(C(=O)Nc2nc(C)c(-c3nc(-c4ccccc4)no3)s2)cc(OC)c1OC 31814289 YTVRJHJWJIQQJH-UHFFFAOYSA-N 452.492 4.447 0 40 JIAB COc1cc(-c2cc(C(=O)Nc3ccc(F)c(C(N)=O)c3)c3ccccc3n2)cc(OC)c1OC 32817350 MBHZSBAABZPPFD-UHFFFAOYSA-N 475.476 4.418 0 40 JIAB Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)cc2)cc1S(=O)(=O)N1CCCCCC1 32913022 OWGAPNALBQZPCF-UHFFFAOYSA-N 452.580 4.057 0 40 JIAB CS(=O)(=O)N1C[C@@H](C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)Oc2ccccc21 38860870 GXBFPIGBTXHNDA-NRFANRHFSA-N 458.923 4.298 0 40 JIAB COCc1nn2c(C)c(C(=O)Nc3cccc(OC)c3)nnc2c1-c1ccc(Br)cc1 40372516 QACLEAYUKBHFNC-UHFFFAOYSA-N 482.338 4.270 0 40 JIAB Cc1ccc(OCc2cc(=O)n3c(ncn3C(C)C)n2)c(NC(=O)c2ccccc2Cl)c1 41089800 VQOKFZKRXYVYNB-UHFFFAOYSA-N 451.914 4.265 0 40 JIAB COc1ccc(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1 44845450 BWRBXSBLLUVXDB-INIZCTEOSA-N 472.592 4.022 0 40 JIAB C[C@H]1CCCCN1Cc1ccccc1CNC(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1 58225890 SNEDMPUEDOXHNV-INIZCTEOSA-N 450.004 4.016 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1CCc1cccs1)Nc1ccc2c(c1)OCO2 67217556 HTPUFCNDDLYDKK-UHFFFAOYSA-N 471.585 4.222 0 40 JIAB CN1c2ccc(Cl)cc2-c2nc(SCc3ccc(N4CCCC4=O)cc3)ncc2S1(=O)=O 67260107 AZNZNMYXDFJVAJ-UHFFFAOYSA-N 487.006 4.355 0 40 JIAB Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)nnn1CC(=O)Nc1ccc(F)c(Cl)c1 67323146 MHIICTLGPCRKFZ-UHFFFAOYSA-N 455.799 4.289 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc(NC(=O)c2cc(C)oc2C)s1 70634996 VGJGCSFDHLYNAP-UHFFFAOYSA-N 452.945 4.393 0 40 JIAB O=C(N[C@H](Cc1ccccc1)C(=O)NCC1(c2cccc(F)c2)CCOCC1)c1cccs1 71823529 OXQKLVQYGAFUJI-JOCHJYFZSA-N 466.578 4.093 0 40 JIAB COC(=O)c1nc(NC(=O)C2CCC(Cn3cnc4ccccc4c3=O)CC2)sc1C(C)C 72401927 KNDSLDLCZNAXPK-UHFFFAOYSA-N 468.579 4.208 0 40 JIAB O=C1[C@H]2[C@@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5C5(CCCCC5)[C@H]34)[C@@H]2C(=O)N1c1ccc(F)cc1 101262080 OWEJXHLHUPFABP-UXJCHEOYSA-N 470.591 4.323 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C 195529240 TYELANYQHCWJKM-VLMPBXDWSA-N 454.567 4.102 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 216435756 JYGYBXCUXVOGSU-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCCO2 223076986 VQJRRICMLLRCFU-ROUUACIJSA-N 458.986 4.376 0 40 JIAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCOc1ccccc1 223499341 SYTATUHBZGIAJN-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC 223623559 HMMLCLHGFLEVHV-ZHZULCJRSA-N 465.531 4.133 0 40 JIAB COc1ccccc1N(CC(=O)NCCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1 223800571 VHVUWUVWXXYJRY-UHFFFAOYSA-N 472.994 4.211 0 40 JIAB CC(C)Oc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1 224907431 SYGVQGQKWJMDIO-UHFFFAOYSA-N 482.602 4.249 0 40 JIAB CCOc1ccc(NC(=S)NC2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1 225229141 CNYBCYXZIJOSQX-UHFFFAOYSA-N 459.612 4.062 0 40 JIAB CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1 225484761 YBSZJTHXFNTBFI-QFIPXVFZSA-N 474.598 4.425 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O 226060399 LXTAFVWQWLECPT-UHFFFAOYSA-N 471.392 4.113 0 40 JIAB OCCN(Cc1ccc(OCCF)cc1)C[C@H](O)CN1c2ccccc2Sc2ccccc21 257213940 CJUCRSSACYAAFE-NRFANRHFSA-N 468.594 4.493 0 40 JIAB COc1ccc2c(c1)OC(C)(C)[C@H]1C[C@@H]3CN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC[C@@H]3O[C@H]21 257218333 DCTLUXLSRYKLKK-AIWVZJMLSA-N 474.598 4.074 0 40 JIAB CCn1c(=O)oc2cc(NC(=O)CN3CCCCC[C@@H]4N[C@H](Cc5ccccc5)C[C@@]43C)ccc21 257269937 MSAYLYWNJACDKD-ATILKMQGSA-N 476.621 4.161 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1C[C@H](C(=O)NCc2ccccc2)Oc2ccccc21 260746514 SGZLYURBTJGZHF-XMMPIXPASA-N 480.586 4.091 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H](c2ccccc2)c2ccccc2C)cc1 260836921 BKVQNTBNRSQMQD-XMMPIXPASA-N 454.617 4.243 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](CC)c1ccc2c(c1)CCCC2 260941195 RMIGZVYIGFWNOU-ZEQRLZLVSA-N 458.624 4.386 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N[C@H](C)c2ccccc2)cc1C 408533328 QGNQBAHEIPHKPL-OAQYLSRUSA-N 466.603 4.114 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408651687 NVGWLGNUTULBER-DSIDUYFZSA-N 464.949 4.308 0 40 JIAB Cc1c(NC(=O)COC(=O)CCC(=O)Nc2ccc(F)cc2)ccc(Br)c1Cl 408652786 IHXSBKIPTHZGBV-UHFFFAOYSA-N 471.710 4.451 0 40 JIAB CC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)cc1 408665669 VLTXBVAPVBWTBV-UHFFFAOYSA-N 475.339 4.169 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)NCCc1ccccc1 408680468 ZGGZGEUUVGIILL-UHFFFAOYSA-N 458.967 4.187 0 40 JIAB Cc1cccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)c1 409061001 BHNTUUWCMJQYDA-GWLUTCJNSA-O 453.349 4.318 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C)s3)C2=O)ccc1Cl 409157465 VTIIOSKRDNIMOX-OVCLIPMQSA-N 450.925 4.172 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O)Nc1ccccc1Cl 409221570 SCQVVLXLCQJAJB-OVCLIPMQSA-N 467.728 4.483 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 409331163 MFUUZPWKEJHCLB-OAHLLOKOSA-N 457.987 4.482 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)n1C 409356401 NLBLTBPVIPWSIO-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB COc1ccc([C@H](NC(=O)N[C@@H](CCSC)c2nnc3ccccn23)C(C)C)cc1OC 604418874 QSDDSCTYOLPTLC-LAUBAEHRSA-N 457.600 4.237 0 40 JIAB O=C1NCCCCN(C(=O)Cc2c(F)cccc2Cl)CCCOc2ccc(Cl)cc21 643558186 LKCGUXVIULLVPH-UHFFFAOYSA-N 453.341 4.496 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)c2cc(-c3ccc(C)o3)[nH]n2)Cc2ccc(F)cc21 643558365 MMKFHFNMSXFQEV-UHFFFAOYSA-N 481.572 4.227 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1[C@H](C)NC(=O)c1ccccc1C 642344 FUICWGAXARPFGM-SFHVURJKSA-N 451.596 4.445 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21 905961 RZHPEQNRSSTEBY-SANMLTNESA-N 489.551 4.382 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCCC3)cc2c1 927754 HTAUKMBTXARVJJ-UHFFFAOYSA-N 458.566 4.231 0 40 JIAB CCCc1cc(=O)n2c(C(=O)Nc3ccc(OC)cc3)c(C(=O)Nc3ccccc3)sc2n1 1320830 OPLHLGGBDNZSCQ-UHFFFAOYSA-N 462.531 4.222 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2)nnc1-c1ccncc1 1342414 JBBIEFBVJANHQY-UHFFFAOYSA-N 476.537 4.482 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 1373479 ICMFCMWSJYKRHK-UHFFFAOYSA-N 480.572 4.082 0 40 JIAB CCCOC(=O)c1c(NC(=S)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)sc2c1CC[C@@H](C)C2 2107022 UCHBDBXLCBLYSX-IXDOHACOSA-N 485.675 4.418 0 40 JIAB biogenic COc1ccc(/C=C/C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1OC 2316593 CLXPAPBOSOKMRR-ZRDIBKRKSA-N 473.620 4.050 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@H](Cc3c[nH]c4ccccc34)C1=O)oc1ccccc12 2622815 UVDJCMKKFZWLPW-OAQYLSRUSA-N 482.496 4.178 0 40 JIAB CCn1ncc(CN(C)C(=O)CCn2nc(C(F)(F)F)c(Br)c2C2CC2)c1C 2779301 LDKUEJAGJHQVMW-UHFFFAOYSA-N 462.314 4.115 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 3128391 WJTJRFZBXFBLSA-INIZCTEOSA-N 482.402 4.396 0 40 JIAB CCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N(C)C4CCCCC4)nnc23)cc1 3280402 QFIUGSBMRBJJIU-UHFFFAOYSA-N 475.618 4.479 0 40 JIAB O=C(c1ccc2ccccc2c1)N1C[C@@H]2C[C@H](C1)c1ccc(NS(=O)(=O)c3ccccc3)c(=O)n1C2 3841379 ZMNSEGDOJHDOJR-WMZHIEFXSA-N 499.592 4.062 0 40 JIAB biogenic,in-vitro O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccccc1 4121946 FMSDDSXEFDLKMU-UHFFFAOYSA-N 485.034 4.491 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(NC(=O)c3cccs3)c2)nnc1-c1ccncc1 4375631 RVEDXPNSWSDSGH-UHFFFAOYSA-N 464.576 4.405 0 40 JIAB CN(CCOc1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)cc1)c1ccccn1 6182804 MIQIVVAHBIYDOP-UHFFFAOYSA-N 468.966 4.351 0 40 JIAB C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F 6260468 VCMKJFDDZHQWCS-LLVKDONJSA-N 484.477 4.150 0 40 JIAB C[C@@H](Sc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)C(=O)NCC1CCCCC1 8710549 INBUFOSFSFFICS-QGZVFWFLSA-N 461.591 4.211 0 40 JIAB Cc1cccc(C)c1-n1c(=O)c2ccccc2n2c(SCC(=O)N3CCc4ccccc43)nnc12 8710715 XYJOPZOUVCUFKB-UHFFFAOYSA-N 481.581 4.332 0 40 JIAB Cc1c(N2C(=O)[C@@H](C)S[C@@H]2c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 8716649 IKJYSAAPNBHLPQ-SPLOXXLWSA-N 458.381 4.414 0 40 JIAB CCCOc1ccc([C@@H]2CN3C(=O)CN(C)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC 8789102 FWBCYVKNDRAKRA-PPHZAIPVSA-N 461.562 4.017 0 40 JIAB biogenic CN(C)S(=O)(=O)c1ccc(SCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)nc1 8826455 NBEYPBAZSORJRY-HXUWFJFHSA-N 485.656 4.304 0 40 JIAB O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 8966143 WQNLUTADJXYXSN-JOCHJYFZSA-N 458.514 4.453 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3n2)cc1Cl 9142383 BWFWVXCKJAHWEG-UHFFFAOYSA-N 455.902 4.348 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nc4ccccc4c(=O)n3-c3cccc(Cl)c3)cc2N1 9255077 PAQUHJAUHMSOLL-UHFFFAOYSA-N 477.929 4.345 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 9314944 RZXHFDAHNSBELQ-UHFFFAOYSA-N 460.582 4.068 0 40 JIAB Cc1nnc(NC(=O)CSc2cn(CCNC(=O)c3ccccc3C)c3ccccc23)s1 9391857 SIEOBZFIOZLHRU-UHFFFAOYSA-N 465.604 4.270 0 40 JIAB Cc1c(OCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)ccc2c3c(c(=O)oc12)CCC3 9435493 YKZVMPITEUZTKN-UHFFFAOYSA-N 450.922 4.463 0 40 JIAB CC(=O)c1ccccc1NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C)c2)cc1 9464767 DWOSKJTWACCQDW-UHFFFAOYSA-N 466.559 4.349 0 40 JIAB CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccccc2)C1=O 9509808 MMORIAMCVRPACM-NDEPHWFRSA-N 473.548 4.254 0 40 JIAB COc1cc(-n2c(=O)c3ccccc3n(Cc3ccc(F)cc3Cl)c2=O)cc(OC)c1OC 9616054 DZOIOKNBUJRNBR-UHFFFAOYSA-N 470.884 4.019 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc(N4CCCC4=O)cc3)C2=O)cc1C 9619360 DGJNWFFVHHXEDN-LJAQVGFWSA-N 481.552 4.109 0 40 JIAB CC[C@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 9631195 WUDYBVYGQQHGBP-ZDUSSCGKSA-N 470.620 4.138 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSc3nncn3-c3ccccc3F)n2)c(OC)c1 9835997 CRAKZBLCXNWYRJ-UHFFFAOYSA-N 471.539 4.278 0 40 JIAB COc1cc(NC(=O)[C@@H](C)Sc2nnc(CN3CCCCC3)n2-c2ccccc2)cc(OC)c1 9877641 JULZSFMJZXPPPR-GOSISDBHSA-N 481.622 4.390 0 40 JIAB CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2cc(Br)ccc2F)n2nnnc2N1 9942182 MGWOHGZACRRASC-GOSISDBHSA-N 457.307 4.119 0 40 JIAB O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)Nc1cc(Cl)ccc1-n1cncn1 9963500 HFJPFCYSVYMKKU-HNNXBMFYSA-N 452.971 4.349 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1C 9974232 NQRDPETXZTUNAJ-MRXNPFEDSA-N 451.386 4.105 0 40 JIAB C[C@H]1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1 10186890 FSJTWUCHFXZVLX-NSHDSACASA-N 460.046 4.022 0 40 JIAB Cc1ccc(S(=O)(=O)CCCC(=O)N(CCN(C)C)c2nc3c(C)ccc(C)c3s2)cc1 10218223 NPYUEQHFGQSGRQ-UHFFFAOYSA-N 473.664 4.370 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccc(C)c(C)c4)o3)CC2)c1 11258677 UAPJUFIVFIULKL-UHFFFAOYSA-N 481.618 4.041 0 40 JIAB O=C(COC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1)NC1c2ccccc2-c2ccccc21 11260844 APXYQLBYNYPZKB-UHFFFAOYSA-N 490.506 4.246 0 40 JIAB Cn1ccnc1[C@H](NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 12507109 LNDVMMWLRIMSCI-DHUDBDOYSA-N 469.029 4.392 0 40 JIAB O=C(CSc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ccc(CN2CCOCC2)cc1 12525184 WVXRSFDOJFVQOD-UHFFFAOYSA-N 487.423 4.402 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(Nc3ccc(OC)c(OC)c3)nc2c1 12536309 PZGOMAMYJCVPOG-UHFFFAOYSA-N 455.492 4.398 0 40 JIAB COc1ccc([C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)cc1 12639109 LFFKCTDVCZFGOA-VWLOTQADSA-N 464.587 4.002 0 40 JIAB Cc1nc(C(C)(C)C)nc2sc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)c(C)c12 12727993 ZYEGXAHPWUOHEB-MRXNPFEDSA-N 458.653 4.470 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12735229 IGENKPHHXJZMCQ-QFIPXVFZSA-N 488.009 4.417 0 40 JIAB COc1ccccc1[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NCc3ccc4c(c3)OCO4)c2N1 12847577 NRRJKKBSUSMFBT-JXFKEZNVSA-N 474.439 4.211 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2c3ccccc3nn2CC(=O)Nc2ccc(C)c(F)c2)cc1F 12920762 MKGDRNIZRFGUGR-UHFFFAOYSA-N 492.482 4.366 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4)o3)CC2)c(C)c1C 13018427 YTSZWVSUFFUIAR-UHFFFAOYSA-N 495.645 4.349 0 40 JIAB O=C(COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O)c1ccc(OC(F)F)cc1 13098629 WCZJHRZCUDQDNS-UHFFFAOYSA-N 456.323 4.238 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(C(=O)OC)c4)n12)CCCC3 13499891 QODBNEAOSPDNGB-UHFFFAOYSA-N 481.603 4.298 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1ccc2ncccc2c1)N1CCN(c2ccccc2F)CC1 13503408 RRTIVIHDYOSMOX-DEOSSOPVSA-N 459.573 4.417 0 40 JIAB FC(F)(F)c1cccc(N2CCN([C@@H](c3ccccn3)c3nnnn3C3CCCC3)CC2)c1 13561804 QOEHFAJLKDNJRW-NRFANRHFSA-N 457.504 4.114 0 40 JIAB CSc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCCCCC3)cc2)cc1 13648044 BNHUKPVVFYTDCW-UHFFFAOYSA-N 475.680 4.230 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3)c2)c1 14153766 FIDNGYMLCQIUSF-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CCS(=O)(=O)N(C)c1ccc(C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 14399939 GRNCFVBYEJISEU-SFHVURJKSA-N 465.575 4.216 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Br)c(C)c3)CC2)cc1 15008589 KAGRKQIXNKQLIH-UHFFFAOYSA-N 451.386 4.105 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1OCC 15966288 NBZVUGRFDVNYMR-IBGZPJMESA-N 474.623 4.071 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c1C 16145504 PKTOYZYWVNPNGZ-DEOSSOPVSA-N 478.570 4.260 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)c1ccccc1n2CC)S(=O)(=O)c1ccc(OC)cc1 16162920 CZDTVVOMBVXZNF-UHFFFAOYSA-N 465.575 4.472 0 40 JIAB CCCn1c(S[C@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)n[nH]c1=O 16684994 RPVPVVHRUVBHHX-CQSZACIVSA-N 453.593 4.301 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1 19221989 XDXBAPDFEPSAPP-SANMLTNESA-N 483.620 4.240 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19818269 XBASKMCQUDTQPC-DHIUTWEWSA-N 465.550 4.215 0 40 JIAB COc1c(Cl)cc(C(=O)NC(=S)Nc2cc(C(=O)O)cc(Cl)c2OC)cc1Cl 20153028 VCQWFNFLZHBUCP-UHFFFAOYSA-N 463.726 4.489 0 40 JIAB CCc1nn2c(=O)cc(COc3cccc(NC(=O)CSc4ccccc4)c3)nc2s1 20859222 FIWFAXIFIZQNHL-UHFFFAOYSA-N 452.561 4.023 0 40 JIAB CCn1c(COC(=O)/C=C/c2ccc(C(C)C)cc2)nc2cc(S(=O)(=O)N(C)C)ccc21 22043738 UHVSSUIEEGWDLP-NTEUORMPSA-N 455.580 4.187 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)cc1 22338455 HCDNQQHPZQXGDL-SFHVURJKSA-N 478.920 4.401 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccccc2)cc1 22427898 FDGQXENFALVLBW-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCOc1cccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 22533186 JIPJHUBFDIUVRB-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 23983905 LOWRBDNSYMPSLY-SANMLTNESA-N 467.573 4.046 0 40 JIAB COc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2nc(CN3CCOCC3)cs2)c1 24843982 OSJILBYLUAPBJY-UHFFFAOYSA-N 493.564 4.228 0 40 JIAB CC[C@H](NC(=O)CN1CCC[C@@H](C(=O)Nc2ccccc2)C1)c1ccc(Br)cc1 25061967 LUEWFYDJRLPDKW-NQIIRXRSSA-N 458.400 4.367 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cccc[n+]2[O-])sc2c1CCN(Cc1ccccc1)C2 25398339 BGEITUDXWLKHIX-QGZVFWFLSA-N 497.642 4.236 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 34886134 XXMGURILVFLXGD-SANMLTNESA-N 477.630 4.131 0 40 JIAB CCN(CC(=O)Nc1cccc(Br)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 39985266 ZAEMHFNEMGDSOS-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB Cc1cn2c(=O)cc(COc3cccc(NC(=O)COc4ccccc4Cl)c3)nc2s1 41077410 GUXOASFKGXYXNG-UHFFFAOYSA-N 455.923 4.314 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 43726988 OGBSPKQXOCTVAU-QYOOZWMWSA-N 480.520 4.102 0 40 JIAB CCCC(=O)N1CCN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974618 IBWYSKJXMFQZSZ-UHFFFAOYSA-N 473.982 4.277 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426746 ANOUDBPEMLYNRT-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB COc1ccc(N(CC(=O)Nc2c(C)cccc2C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 59444171 KYZHKYQOGIMUCZ-UHFFFAOYSA-N 484.574 4.163 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2cccc(Br)c2)nc1O 64774844 OHCNDALFIZYIIZ-UHFFFAOYSA-N 488.367 4.004 0 40 JIAB CC(=O)N(Cc1ccc(F)cc1)c1nc2ccccc2n(CC(=O)Nc2cc(C)cc(C)c2)c1=O 64791435 IPXNMCSMTOZVCR-UHFFFAOYSA-N 472.520 4.344 0 40 JIAB COc1cc([C@@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)cc(OC)c1OC 66091487 ZZUBIROEKNZYOX-RTWAWAEBSA-N 475.549 4.438 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 89459680 VDKKXMZGNQUTBD-UHFFFAOYSA-N 474.922 4.173 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1cccc2ccccc12 96836092 CLLGEHYTXJBWGU-FCKOQQNDSA-N 472.541 4.091 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2[C@H](C)NC(=O)OC(C)(C)C)c(Br)c1 106102200 NVUXWCMRXADZQA-HOCLYGCPSA-N 461.422 4.214 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@@H]3Sc4[nH]c(=O)sc4[C@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 108553337 ZMQQRZMQHIJBJC-PDXATHTQSA-N 492.578 4.074 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)Nc1ccc(Br)cc1Cl 165001922 LKRKEQCLSSHYKZ-NSHDSACASA-N 486.149 4.291 0 40 JIAB COc1ccc(CN(C)C(=O)COc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 222686165 NSWMAFGAHSCWGB-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB CCCNS(=O)(=O)c1ccc(CCC(=O)NCCCNc2ccnc3cc(Cl)ccc23)cc1 222873681 XFRUQYNDIDPUCX-UHFFFAOYSA-N 489.041 4.128 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223124072 ZKRRKHJQYCSFBA-INIZCTEOSA-N 493.010 4.333 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223367817 IEASXDURYULKMJ-XZOQPEGZSA-N 458.543 4.425 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223444837 ZBINTMWAYGVEKD-OAQYLSRUSA-N 456.558 4.252 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)c(C)c1 223501985 HUKVGLQBVSZZKX-GOSISDBHSA-N 491.426 4.479 0 40 JIAB Cc1ccc(N(CC(=O)NCCc2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 223517778 KSKLWTSYBNDKLG-UHFFFAOYSA-N 460.958 4.342 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(-n3ccnc3)cc2)cc1OC 223528097 YIGXXGVAWRWPCE-JCMHNJIXSA-N 488.569 4.038 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccccc3Cl)cc2)cc1 223844780 XGXXAPWMVFCTBP-UHFFFAOYSA-N 458.967 4.282 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCSC3CCCC3)cc2)S(C)(=O)=O)cc1 224959418 ZEUVPOQMYDHAJN-UHFFFAOYSA-N 476.664 4.457 0 40 JIAB CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 225113980 HYNFXTDNMSNYKE-AWEZNQCLSA-N 478.621 4.236 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 225470439 RMBNXCQUICNIJX-MRXNPFEDSA-N 481.014 4.269 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)cc1NS(C)(=O)=O 225471105 IKZNMXIBSPIJQS-PMACEKPBSA-N 474.633 4.009 0 40 JIAB CC(C)CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 225684912 IBVXONAUYBKFOA-GOSISDBHSA-N 461.537 4.129 0 40 JIAB CC(C)NC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2Cc3ccccc3C2)n1 225889242 DLXNISGJQGVEHN-UHFFFAOYSA-N 473.650 4.018 0 40 JIAB COc1ccc(N(CC(=O)N(C)c2ccc(C)c(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226057118 YWQWUPNNHRDWRO-UHFFFAOYSA-N 482.602 4.487 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccco4)c4sc(=O)[nH]c4S[C@H]23)cc1 247634118 CKDGPSZNZCCFFV-CJXZMUHOSA-N 464.568 4.016 0 40 JIAB Cc1cc(C(=O)N(C)C)nc(C2(C)CCN(C(=O)C3(c4cccc(F)c4)CCCC3)CC2)n1 257202394 ALPWBANZWQTTCA-UHFFFAOYSA-N 452.574 4.018 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(COc2ccccc2)(CC(N)=O)CC1 257207786 BJFWYVXJBRGCER-UHFFFAOYSA-N 467.953 4.480 0 40 JIAB CS(=O)(=O)c1ccc([C@@H]2C[C@H](NC(=O)Cc3ccc(Cl)cc3)[C@H]3CCCC[C@@H]3O2)cc1 257263756 LRHSVPGKTCTSFZ-LDVJMBRRSA-N 462.011 4.491 0 40 JIAB O=C(c1ccc(Cl)c(N2CCOCC2)c1)N1CCOC[C@@H](Cc2ccc3ccncc3c2)C1 257315392 VBCWYOJFEYUPLU-FQEVSTJZSA-N 465.981 4.056 0 40 JIAB Cc1cccc(Oc2cncc([C@H]3CCCN(C(=O)c4ccc(-c5cncnc5)nc4)C3)n2)c1 257327564 XBVSLLMHAZSFJJ-FQEVSTJZSA-N 452.518 4.449 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)CCc2ccccc2)CC1 408584143 MIXCPRVPBXBLJD-GOSISDBHSA-N 479.042 4.277 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3c(Cl)cccc3Cl)cc2)CC1 408604369 IJAKWRBPHANMQE-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccccc2)cc1OC 408620062 MSBRKSUPADCKLD-HXUWFJFHSA-N 482.602 4.037 0 40 JIAB CCOc1ccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408645023 UFSYDTQKNCVXFJ-NRFANRHFSA-N 486.524 4.117 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)c2ccccc2)cc1 408647133 BCVLBIZDNNDWNB-JVODISISSA-N 463.530 4.280 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3)C(=O)[C@@H]2C1 408651488 CLCHDDBXPLEPGJ-AJSBUHFISA-N 472.541 4.108 0 40 JIAB CC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)c1 408665769 XEMBCYQCARKJFM-UHFFFAOYSA-N 475.339 4.169 0 40 JIAB COc1cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 408928141 ZXMNMERXNCMSFQ-NDENLUEZSA-N 467.474 4.255 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 409131320 IOUUNDZXANSJSY-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CC(C)NC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1 409206329 UNRCJLWDEJWSMP-UHFFFAOYSA-N 494.238 4.471 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O 409243742 ZZXXNJHFCFRCHX-LDADJPATSA-N 451.866 4.140 0 40 JIAB CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1[C@H](C)NC(=O)c1ccccc1C 409343931 DWNBWNWNCXLMCX-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)N[C@H]2CCCC[C@@H]2C)n1C 409347291 NWNSYUCDCZHRTR-QSFXBCCZSA-N 478.062 4.383 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(Cl)cc3)n2C)c(C)c1 409350413 XSXDYJCRDCBMOP-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@@H](NC(=O)NC[C@H]2CCN(c3ccc(Cl)cc3)C2)C1 588288772 UGYFHYIMJGOKAN-VQIMIIECSA-N 463.409 4.406 0 40 JIAB CCOc1cccc2c1OCCCCCN(C(=O)CN(C)C)CCN(Cc1ccccc1)C2 643574347 RDIRFESDIFYXNW-UHFFFAOYSA-N 453.627 4.040 0 40 JIAB O=C1CO[C@]2(CCCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)CN1Cc1ccccc1 2037797799 WOQYBBKPDGVDGN-MHZLTWQESA-N 464.581 4.448 0 40 JIAB CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)N1CCOCC1 703828 ZAFPLCSOMYGDHD-UHFFFAOYSA-N 451.475 4.015 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)o2)cc1 902718 DOVZBOVWIUWHNT-KRWDZBQOSA-N 486.619 4.339 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccc(F)cc3)cc2c1 914128 MYIAIPWEONWSKQ-UHFFFAOYSA-N 494.544 4.349 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc3)cc2c1 923055 CIHGIWWWXMKKCT-UHFFFAOYSA-N 462.571 4.490 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)Cc2ccc(Cl)cc2)cc1 1014223 NOYMZHNHGSZCSU-UHFFFAOYSA-N 498.048 4.188 0 40 JIAB COc1cccc(CNC(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)c1OC 2280118 DEPCTPXPJWRWOI-UHFFFAOYSA-N 467.529 4.412 0 40 JIAB COc1cc2c(=O)c(S(=O)(=O)c3ccc(F)cc3)cn(Cc3ccc(F)cc3)c2cc1OC 2692060 VPNMYEYOKLIMKL-UHFFFAOYSA-N 471.481 4.178 0 40 JIAB COc1cccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccccc23)c1 2716033 TWFYSUDNPGZQPZ-UHFFFAOYSA-N 473.558 4.348 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 3291153 PGFORKYJNJKXMZ-UHFFFAOYSA-N 467.566 4.003 0 40 JIAB NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(Cc2ccccc2)c2ccc(Cl)cc2)c1 3314580 UZIUTJBYUHKEGE-UHFFFAOYSA-N 493.368 4.031 0 40 JIAB O=C(OCc1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1)[C@@H]1COc2ccccc2O1 3376864 CJRJXMNGWWOWCU-KRWDZBQOSA-N 454.891 4.188 0 40 JIAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)NCc1ccc2c(c1)OCO2 3458919 KSBKDXHMUTYHGR-MRXNPFEDSA-N 475.526 4.191 0 40 JIAB O=c1ccc(/C=C/c2ccc(Cl)cc2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 5441178 IYNGXYVZAARSBN-NTPJFSOPSA-N 466.990 4.480 0 40 JIAB biogenic,in-vitro O=C(CSc1nnc(-c2cccnc2)n1C1CC1)Nc1ccccc1C(=O)NC1CCCC1 8777394 QTWOFUPKJPYHRQ-UHFFFAOYSA-N 462.579 4.078 0 40 JIAB CSCC[C@H](C(=O)Nc1nc(-c2cc(F)ccc2F)cs1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 8986797 WZLCMOSKHVKILI-SUNYJGFJSA-N 479.574 4.324 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)c(Cl)c3)n(CCc3ccccc3)c(=O)c2n1 9299954 NORSILLFLDTOFN-UHFFFAOYSA-N 498.008 4.248 0 40 JIAB COc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 9376230 DLZPYKKLRQLDNS-UHFFFAOYSA-N 466.893 4.358 0 40 JIAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CSc1nnc(-c2ccccc2)o1 9491893 VTGLGPDZVQAARB-UHFFFAOYSA-N 477.546 4.328 0 40 JIAB C[C@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)NCC1CCCCC1 9645642 KUVKLHPIMAMBLY-SFHVURJKSA-N 475.618 4.270 0 40 JIAB COc1cc(C(=O)n2nc(-c3cccs3)nc2NCc2cccs2)cc(OC)c1OC 9667670 HWADLCZGGSEZHB-UHFFFAOYSA-N 456.549 4.395 0 40 JIAB COc1cc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)c(OC)cc1NC(=O)c1ccccc1 9684223 SRDHJGOMYGOYRJ-UHFFFAOYSA-N 467.566 4.179 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2cccs2)c1 9907948 SBKIWVBPNOQBJO-UHFFFAOYSA-N 463.559 4.140 0 40 JIAB CNC(=O)NC(=O)[C@H](Sc1nnc(-c2ccccc2F)n1Cc1ccccc1)c1ccccc1 9962124 LMJHLAJATXEANS-OAQYLSRUSA-N 475.549 4.422 0 40 JIAB CS(=O)(=O)c1ccc(NC(=O)c2ccccc2SCC(=O)Nc2ccc(F)cc2)cc1 9984399 IYEZSOIIDYDGOT-UHFFFAOYSA-N 458.536 4.212 0 40 JIAB CCCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2cc(Cl)ccc2c1=O 11023054 IJRMYEGOXGRPTJ-UHFFFAOYSA-N 459.015 4.195 0 40 JIAB COc1cc(CN(C[C@@H]2CCCO2)C(=O)c2ccccc2Br)cc(OC)c1OC 12062725 RAEHSZXLMIAKAD-INIZCTEOSA-N 464.356 4.296 0 40 JIAB Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)n1C 12588915 NWUYXXKYVSOYRE-CQSZACIVSA-N 495.527 4.358 0 40 JIAB CCOc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccco2)cc1S(=O)(=O)N1CCCC1 12697441 ZKPMVVXILKJWDG-UHFFFAOYSA-N 497.617 4.104 0 40 JIAB CC(=O)c1ccc(N(C(=O)CN2C(=O)c3ccccc3C2=O)c2nc3ccccc3s2)cc1 12794883 XAIJPJBNXQZCTI-UHFFFAOYSA-N 455.495 4.460 0 40 JIAB COc1ccc([C@H](CC(=O)O)NC(=O)CCc2c(C)c3cc4c(C)coc4cc3oc2=O)cc1OC 12892282 SBLGISJXKAVCMO-FQEVSTJZSA-N 493.512 4.438 0 40 JIAB biogenic COc1cc2ccccc2cc1C(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1 12984523 LNDAZHPGMQRJIJ-UHFFFAOYSA-N 471.479 4.264 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)cc2)cc1 13029963 YVXKEHGRZCHDCG-GOSISDBHSA-N 461.493 4.468 0 40 JIAB CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CN1CCN(c2ccc(C(C)=O)cc2)CC1 13038063 YSBJLMVCSYJMGD-UHFFFAOYSA-N 495.601 4.457 0 40 JIAB CCC(CC)C(=O)N1CCC(c2nc(O)c3nnn(Cc4ccc(C(C)(C)C)cc4)c3n2)CC1 13083131 JJUJBKBUKBMNMF-UHFFFAOYSA-N 464.614 4.415 0 40 JIAB Cc1ccccc1NC(=O)c1cc2ccccc2cc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1 13117691 SAFYJBSAKHJIKL-UHFFFAOYSA-N 497.551 4.357 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C2=NN(C(=O)CN3CCOCC3)[C@H](c3ccco3)C2)cc1 13128648 TWSWNPXCGMQXBQ-SANMLTNESA-N 495.583 4.451 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nc3ccccc3c2=O)c1 13141642 JUGKDAOZYPMHDF-LLGFUMIMSA-N 451.592 4.427 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O 13494678 KKDKNCYWJLNQPH-ZEQRLZLVSA-N 472.593 4.156 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 13669739 NEJAPIONSWHVDK-UHFFFAOYSA-N 466.603 4.414 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2cccs2)cc1 13677742 BSSBECYPVXFCCI-UHFFFAOYSA-N 471.604 4.355 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)N[C@H](C)CC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13686285 QFIXMKWTWDNNRA-QRWLVFNGSA-N 466.003 4.052 0 40 JIAB CCn1c(C)c(C(=O)CSc2nnc(CN(c3ccccc3)S(C)(=O)=O)n2C)c2ccccc21 15019779 UNZUIEGJCUZFAG-UHFFFAOYSA-N 497.646 4.039 0 40 JIAB COc1ccc(S(=O)(=O)[C@H](CNC(=O)c2ccc(Br)cc2)c2cccs2)cc1 15780889 APZFDDDPJZJMMC-LJQANCHMSA-N 480.405 4.464 0 40 JIAB S=C1N[C@@H](c2ccc(Br)cc2)N2C(=S)N[C@H](c3ccc(Br)cc3)N12 17147469 XMCHTSJFVOZFRU-OKILXGFUSA-N 484.242 4.204 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2sc(COc3ccc(C)cc3)nc2C)cc1 17641878 YEZZXTYQNUILKL-UHFFFAOYSA-N 487.647 4.299 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cccc(C)c2[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 19499641 ULRQTNZXYWVIIE-XMMPIXPASA-N 489.599 4.019 0 40 JIAB Cc1cc(C)c2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 19569250 FOTAJHWXELJSHY-UHFFFAOYSA-N 466.557 4.040 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 19820521 QCZJAJXGZAIUAN-IZZNHLLZSA-N 499.567 4.499 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 19822992 KOPHSMQEMMINPX-NRFANRHFSA-N 492.689 4.251 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)c(F)c2)c(C)c1 20005007 GFXUAIUSOSPBFJ-JOCHJYFZSA-N 458.530 4.418 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(F)c(F)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 20015071 UUVRMRKAAWGGOT-UHFFFAOYSA-N 476.501 4.124 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(OCC(=O)NCc2ccccc2)cc1 22232038 SFCNEVBERRZLMC-UHFFFAOYSA-N 458.967 4.001 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)ccc1C 22924550 FGCCFCBIQOPBMI-UHFFFAOYSA-N 473.576 4.130 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCCOc3ccccc3Cl)nc2c1 23598452 XMWQOKLKUPTIJK-INIZCTEOSA-N 474.966 4.187 0 40 JIAB O=S(=O)(c1ccc(SCc2cc(-c3ccco3)on2)nc1)N1CCN(Cc2ccccc2)CC1 23983158 CNGAWMGMZDQXJY-UHFFFAOYSA-N 496.614 4.128 0 40 JIAB COc1cc(C(=O)Nc2ccc(C(=O)NC[C@H]3OCCc4ccccc43)cc2)cc(OC)c1OC 26504615 QFHDMHCZWMKMGF-XMMPIXPASA-N 476.529 4.009 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 28831771 QQZBLXFRHHRXEX-ZDUSSCGKSA-N 454.832 4.202 0 40 JIAB O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)N1CCC(CCc2ccc(O)cc2)CC1 32882791 FXJWKZQRXJUDNK-UHFFFAOYSA-N 477.026 4.315 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@H]3CCCC[C@@H]3C)c12 36701929 AKJXTRFDYHQFRR-ZVZYQTTQSA-N 472.636 4.136 0 40 JIAB O=C1CN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c2ccccc2N1 39393063 FZFMOVSIIULZRJ-UHFFFAOYSA-N 450.467 4.301 0 40 JIAB O=C1Cc2cc(CNC(=O)c3cccnc3Oc3ccc(F)cc3Br)ccc2N1 58246534 ZNTUVYFPNBFHLM-UHFFFAOYSA-N 456.271 4.200 0 40 JIAB O=C(Nc1cccc(NC(=O)N2CCCCCC2)c1)c1ccc(S(=O)(=O)C(F)F)cc1 58251234 OJMLTSIZFSSOGL-UHFFFAOYSA-N 451.495 4.343 0 40 JIAB COC(=O)c1cc(S(=O)(=O)N2CCCC[C@@H]2c2nc3ccccc3n2C)ccc1Br 62566494 AQJYWCRDBGFEGI-LJQANCHMSA-N 492.395 4.038 0 40 JIAB Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3Br)c2=O)c1C 67218548 QHUOFGNYTSZDHM-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1cc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(C)cc2)cc(OC)c1 67237094 PFSFJKLZOUABCR-UHFFFAOYSA-N 464.547 4.079 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccc(C)cc3Cl)nc(O)c2C1 67291321 CQLYWJRHXKXTPX-UHFFFAOYSA-N 485.009 4.442 0 40 JIAB N[C@H](Cc1ccccc1Br)[C@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 90677484 PRNNBQPZBUMLMF-DHIUTWEWSA-N 480.358 4.375 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(Cc3ccc4c(c3)OCCCO4)n2C)cc1Cl 101160681 SEPZOGVIABJVOE-UHFFFAOYSA-N 458.971 4.260 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 107952704 NLLPTXAXHGBWRV-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCCOc1ccc(OC)cc1 222525207 GIGFWZBDQURDAU-SANMLTNESA-N 478.564 4.379 0 40 JIAB COC(=O)c1cn(C(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c2ccccc12 222600793 JNDHWAOLKOYAES-UHFFFAOYSA-N 480.517 4.222 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc3sncc3c2)cc1 222669380 VYPCOIAWRBNQPJ-UHFFFAOYSA-N 467.572 4.135 0 40 JIAB C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 222771292 XRSHZFQIBBSQAV-GOSISDBHSA-N 464.949 4.345 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 223597741 ZREHEZNGPKUOGC-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB OCCCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(Br)cc2)o1 223630763 OTZVPDFBHAQFSN-VQTJNVASSA-N 458.381 4.459 0 40 JIAB COc1cc2c(cc1OC)N(Cc1ccccc1)S(=O)(=O)C(C(=O)NCC1=CCCCC1)=C2C 224584221 QWMWXGQMFFNJSE-UHFFFAOYSA-N 482.602 4.401 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccccc2OC)cc1)S(C)(=O)=O 224662895 CXFLFMJTTAAAFL-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB CCCC[C@@H](CC)CNC(=O)c1ccc(CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1 224817552 FDPCUAVJCJYRBS-LJQANCHMSA-N 474.623 4.370 0 40 JIAB CN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224993492 ZRLDBBTVYXRIRM-UHFFFAOYSA-N 485.993 4.254 0 40 JIAB COc1ccc(CCCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1OC 225152855 LWEOYHILZQSLEB-FXBPSFAMSA-N 450.560 4.285 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225521740 WYNVMKWHXNBSSW-DQEYMECFSA-N 468.586 4.269 0 40 JIAB CCSc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 225553919 OCDJANIAIBHJFP-UHFFFAOYSA-N 454.986 4.357 0 40 JIAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NC(C)C)cc(C)c1Br 225692761 JNAQCSAACHJBHV-IBGZPJMESA-N 475.427 4.429 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc4c(cc2O3)CCCC4)cc1Cl 225826294 ZSYUIXSWHYRNSH-UHFFFAOYSA-N 475.994 4.416 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@H]3[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1 253618424 DVOGOCFWCLXQJE-QYYVTAPASA-N 474.607 4.423 0 40 JIAB Cn1ccnc1COc1ccc(CN(CCCO)C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 257203035 AOIXWUKLDYWKSI-XMMPIXPASA-N 498.627 4.353 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(C(=O)CCCn4ccnc4)CC3)CO[C@H]21 257256732 KMQUVUDXCMHVCN-NZQKXSOJSA-N 453.583 4.230 0 40 JIAB Cn1ccnc1-c1cncc(C[C@@H]2CCCN(C(=O)c3ccc(Cc4ccc(F)cc4)nc3)C2)n1 257305420 SPYBRUIYCDTVGG-FQEVSTJZSA-N 470.552 4.097 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3c4ccccc4C[C@H]3C)C2)cc1Cl 260752036 WZSMKGHMKMCDHE-AEFFLSMTSA-N 462.999 4.117 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3Cl)C2)cc1 408556404 IGQHEJWCRGAYJY-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB Cc1cc(C)cc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4C)CC3=O)cc2)c1 408583404 ZPZXMRQZIZATAU-QHCPKHFHSA-N 485.584 4.299 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 408640690 BMJQNVXSQOMTCR-CBKGXOFQSA-N 488.971 4.412 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)c(C)c2)CC1=O 408651958 CSXYZSRHBASARM-MQYXYMALSA-N 474.557 4.188 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)c(C)c2)cc1C 408674928 MZIFWSJQLIOUPK-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB COc1ccc(C(F)(F)F)cc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 408873910 XCKCWHOQBZSPPY-NVMNQCDNSA-N 496.463 4.406 0 40 JIAB CCc1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 409006866 RKMMTSPAVROFPC-UHFFFAOYSA-N 482.602 4.138 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)cc3Br)N(C)C2=S)cc1 409036429 WDBHGSZLPMTHJL-SXGWCWSVSA-N 463.353 4.166 0 40 JIAB COc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)c(Br)cc1OCC(=O)O 409060968 AQJREZMSBGEYNI-IUXPMGMMSA-N 494.319 4.171 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)cc1 409393890 YWNKHKKJTMTKJE-UHFFFAOYSA-N 450.560 4.408 0 40 JIAB Cc1ccc(CSCCNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1 409410914 AIRPNOKVCYUNSF-UHFFFAOYSA-N 498.670 4.390 0 40 JIAB Cc1ccc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)c(=O)[nH]c2c1C 875367 JASFYQZWQUNUSL-JOCHJYFZSA-N 453.583 4.340 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2C)cc1OC 916944 RORWYTXBLLRCGX-UHFFFAOYSA-N 452.458 4.249 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3cc(C(F)(F)F)ccc3OC)C2=O)c(OC)c1 1106521 GTXHTZPVEBVXPC-LSCVHKIXSA-N 496.463 4.406 0 40 JIAB C[C@@H](Cc1ccccc1)NC(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCC3 2387746 WVGJWRBCXWQIBI-INIZCTEOSA-N 494.016 4.103 0 40 JIAB COc1cc2c(cc1OC)CN(c1nc3ccccc3nc1NS(=O)(=O)c1ccccc1)CC2 2636808 WINQMYDPWCLGJB-UHFFFAOYSA-N 476.558 4.011 0 40 JIAB COc1cc(NC(=O)COC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc(OC)c1 2639573 FGCGSQSYFRNNGJ-UHFFFAOYSA-N 469.494 4.347 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCc4ccccc43)c2)s1 3231575 SPZMRFVNCRFNBJ-UHFFFAOYSA-N 470.572 4.319 0 40 JIAB COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 3334439 MSGUFWQJZLKEQQ-RUDMXATFSA-N 456.848 4.486 0 40 JIAB O=C(CSc1cc(Cl)ccc1Cl)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 3392757 JVNZGOJOUOVXMZ-UHFFFAOYSA-N 469.375 4.315 0 40 JIAB CCOc1cc([C@H]2C(C(=O)OCC(C)C)=C(C)N=C3S[C@@H](CC)C(=O)N32)ccc1OC(C)=O 3636749 XZRJBLGWCLCPGQ-FPOVZHCZSA-N 474.579 4.249 0 40 JIAB Cc1c(NC(=O)c2cccc(NC(=O)Cc3ccccc3F)c2)c(=O)n(-c2ccccc2)n1C 9056566 NNZMQKKNGWKNDP-UHFFFAOYSA-N 458.493 4.057 0 40 JIAB O=C(NCc1nccc2ccccc12)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1 9118254 NFYKIDYRPJASMB-UHFFFAOYSA-N 465.962 4.297 0 40 JIAB CON(C)S(=O)(=O)c1ccc(Br)c(C(=O)OCc2c(Cl)cccc2Cl)c1 9222415 WVCJABIECWCFCT-UHFFFAOYSA-N 483.167 4.295 0 40 JIAB O=C(Cn1cc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2ccccc21)N1CCOCC1 9263013 MOPRBZRCLVYDRX-LPYMAVHISA-N 495.988 4.390 0 40 JIAB Cc1ccc([C@H](NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)c2)C2CC2)cc1 9321991 NAXJYXSTHYAZBI-MHZLTWQESA-N 489.641 4.387 0 40 JIAB COc1cccc(N2CCN(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)CC2)c1 9335672 ODLPPVZEBWRAIB-OUKQBFOZSA-N 465.557 4.305 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1 9404220 ASROBPFXYDTXDG-UHFFFAOYSA-N 460.606 4.497 0 40 JIAB O=S1(=O)C[C@@H]2[C@H](C1)N=C(SCc1c(Cl)cccc1Cl)N2c1ccc2c(c1)OCCO2 9411116 QILDFLSPSYZNRA-DLBZAZTESA-N 485.414 4.040 0 40 JIAB O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)Nc1ccc(Br)cc1 9414935 AINUXJPXDLKSIW-UHFFFAOYSA-N 458.316 4.424 0 40 JIAB Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O 9514053 ATVMIUGYYXTXLY-IRLDBZIGSA-N 482.506 4.316 0 40 JIAB O=C(NCCc1csc2nc(-c3ccc(Cl)cc3)nn12)c1ccc(Br)o1 9568886 KBQOEBCENPFSRZ-UHFFFAOYSA-N 451.733 4.439 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N1CCN(c2ccccc2Cl)CC1 9603637 JLCOUOPLIODUAO-UHFFFAOYSA-N 453.955 4.312 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)N(C)C)cc1OC 9614117 XEQNEGKWWOEREX-XMMPIXPASA-N 456.546 4.347 0 40 JIAB O=C(COc1ccc(F)cc1Br)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 9671023 PHHSUYRESHSTCC-UHFFFAOYSA-N 477.252 4.461 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc(C2CC2)nn1-c1ccccc1 9671692 RHGJRSVJJDLQOW-UHFFFAOYSA-N 480.590 4.185 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)cc1 9680324 STWJYSIXXKAMPN-FRKPEAEDSA-N 467.572 4.022 0 40 JIAB O=C(CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)NCc1ccc(Cl)cc1 9831351 MRAZNOGYJHVHAX-UHFFFAOYSA-N 485.975 4.189 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nc2ccccc2[nH]1 9885366 BNYPQJCSNVFDGH-UHFFFAOYSA-N 458.609 4.247 0 40 JIAB CCc1ccc(N2C(=O)N(CC(=O)c3ccccc3OC)c3ccccc3S2(=O)=O)cc1 9909508 DDGFMDCCXSZFKY-UHFFFAOYSA-N 450.516 4.276 0 40 JIAB COc1cccc(-c2nnc(SCC(=O)N3CCC(c4ccccc4)=N3)n2Cc2ccco2)c1 10216751 VDORRMFCEGZPEL-UHFFFAOYSA-N 473.558 4.324 0 40 JIAB CCOc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(=O)(=O)c2ccccc2)c1 10294298 BMSFRSIEIXAFAQ-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)c1 10339031 NHVBFCVGBNHIBI-UHFFFAOYSA-N 454.548 4.231 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(OCc2cn3ccccc3n2)cc1 11084073 BMTDQCLOOMCXBH-UHFFFAOYSA-N 451.530 4.430 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1 11318818 NBJCFLFGNJWITM-NRFANRHFSA-N 486.638 4.495 0 40 JIAB O=C(Cn1c(COc2ccccc2)nc2ccccc21)NCCc1cnn(-c2ccccc2)c1 11532549 BTKDIBCMTIWVDJ-UHFFFAOYSA-N 451.530 4.160 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)nc1C 11907693 JNCJLMWLBFZOKO-UHFFFAOYSA-N 455.565 4.172 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c(C(=O)OCC)c1C 11917042 BCILCVNKHAGNTA-UHFFFAOYSA-N 486.502 4.088 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Br)cc2)cc1 12361458 GHSFFYGBAJYHTB-OAQYLSRUSA-N 459.365 4.247 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(c3ccccc3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 12704378 VQAWDXCPICXEPE-QHCPKHFHSA-N 490.589 4.136 0 40 JIAB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(C(=O)NCCCc2ccccc2)CC1 12739393 FIKLLXPROWMNOK-UHFFFAOYSA-N 456.652 4.442 0 40 JIAB C[C@@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1cccc(C(F)(F)F)c1 12785995 VLHQJYUFGLVVKX-ODXCJYRJSA-N 450.438 4.205 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1 12806743 OBXDSGKTMOXJGE-UHFFFAOYSA-N 460.921 4.058 0 40 JIAB CC(C)n1c(S[C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc2c1=O 12813254 FWJRXNQRQNLHKX-SBNSQYLKSA-N 468.623 4.253 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc(SC(F)(F)F)cc2)CC1 12889208 ZJRGHJODZZEUSA-UHFFFAOYSA-N 451.514 4.312 0 40 JIAB COc1cc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCCCC4)ccc1OC(F)F 12925602 ZHBOQMVYDUFUQS-UHFFFAOYSA-N 477.533 4.375 0 40 JIAB COc1ccc(CCN(C(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1OC 13024988 QMBQZXAWFLDUJW-DEOSSOPVSA-N 466.534 4.375 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCCC(C)C)c2cccnc2)c1 13030946 SWMDTZYZQGWNPZ-HHHXNRCGSA-N 484.604 4.380 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2c(c1)CCCC2 13037138 HJAXFMDGECXILN-UHFFFAOYSA-N 486.597 4.118 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)Nc2cc(F)ccc2C(=O)O)n1Cc1ccccc1 13242616 INBTUUKSDSMHNC-UHFFFAOYSA-N 466.494 4.463 0 40 JIAB Cc1cccc2cc(CN(Cc3nnnn3CCc3ccccc3)C3CCCCC3)c(=O)[nH]c12 13494299 ZRZPOVYTIPNTPO-UHFFFAOYSA-N 456.594 4.401 0 40 JIAB CC(C)CCNC(=O)CN(C(=O)CCC(=O)Nc1ccccn1)c1cccc(C(F)(F)F)c1 13501514 PGNOCKJCFVCYIB-UHFFFAOYSA-N 464.488 4.015 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCC2)c2ccc(C)cc2)cc1 13506906 IOKBBZNHBABDQS-SANMLTNESA-N 489.572 4.160 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507784 COVDIDGFBKJYEQ-AREMUKBSSA-N 473.573 4.228 0 40 JIAB CCC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccn3)c(-c3ccccn3)n2)cc1 13566520 OYCLSWPIRKLQLX-UHFFFAOYSA-N 456.531 4.319 0 40 JIAB O=C(CSc1ncnc2c1cnn2Cc1ccccc1)Nc1ccccc1Br 13804132 KGSUGALVMCMDMO-UHFFFAOYSA-N 454.353 4.368 0 40 JIAB CSc1nnc(CCCNC(=O)C2CCN(C(=O)/C=C/c3ccccc3)CC2)n1C1CCCC1 14066400 XIEVDSRNVSRNOL-BUHFOSPRSA-N 481.666 4.116 0 40 JIAB Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)c(C)n1Cc1cccs1 15043275 VGMFYDUEXXRMII-UHFFFAOYSA-N 451.592 4.454 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)cc1 15825245 JPTQKFXJCCMIPR-UHFFFAOYSA-N 453.911 4.108 0 40 JIAB COc1cc(CN(C[C@H]2CCCO2)C(=O)c2cc(-c3ccccc3)on2)cc(OC)c1OC 15833052 JOVINWFVIJRSTI-LJQANCHMSA-N 452.507 4.189 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 16259298 ZUSUPGFNKOGEPN-VWLOTQADSA-N 463.603 4.363 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)CC1 18209635 HIBQPYNGDLRURH-FOIQADDNSA-N 475.471 4.107 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)c2csc(-c3ccc(OC)cc3)n2)sc(C)c1C 19176156 FKDGFORXOKHHKV-UHFFFAOYSA-N 474.560 4.469 0 40 JIAB CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)c1 20108320 OFLBTHGDWPUKTQ-UHFFFAOYSA-N 495.439 4.417 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 20802688 PPSSISSXIIWOMZ-XZOQPEGZSA-N 495.576 4.224 0 40 JIAB Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)N3CCNC3=O)nnc2-c2ccccc2Cl)c1 21602892 WDTNMNURDWJYDO-HNNXBMFYSA-N 455.971 4.237 0 40 JIAB O=C(OCc1cc(Cl)c2c(c1)OCCO2)c1nn(Cc2ccccc2)c(=O)c2ccccc12 21906288 CCWWVLXUSXUNIG-UHFFFAOYSA-N 462.889 4.226 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(Cc3nc(-c4ccccc4)no3)C(C)(C)C)C2)cc1 22255598 DCMITHBLWTYHJO-OAQYLSRUSA-N 496.633 4.273 0 40 JIAB CC[C@@H](NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22307293 FYIDKOJFFBHELL-HSZRJFAPSA-N 498.601 4.175 0 40 JIAB CCCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2s1 22746562 AJBCNDXNJOEYCU-UHFFFAOYSA-N 488.591 4.188 0 40 JIAB O=C(c1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 23057387 JOYZSKAFZWJVER-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB CCc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(N4CCCC4)nc3c2=O)cc1 23108785 VHTPUWYZFUKNNR-UHFFFAOYSA-N 477.565 4.460 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3cccc(F)c3)c12 23128231 XIYRXPQJAYSOOH-LJQANCHMSA-N 464.522 4.158 0 40 JIAB O=C1CCCCCN1Cc1nn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=S)o1 23249110 FWTFCWFTWDZKPG-UHFFFAOYSA-N 491.661 4.473 0 40 JIAB Cc1sc2nc(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)[nH]c(=O)c2c1C 23968450 DTPQKULZXIXTAQ-CYBMUJFWSA-N 459.622 4.393 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)N3CCN(Cc4ccncc4)CC3)cc12 23983066 AEBZOXWBTXJNBE-UHFFFAOYSA-N 466.010 4.461 0 40 JIAB O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc2c(=O)n3c(nc2c1)CCCCCC3 24631150 BHWFAHXYACFKCW-OAQYLSRUSA-N 450.608 4.141 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4cncn4)cc3)[C@@H]2c2ccccc2OC)cc1 24979385 VEZMLOCVKLILPK-IGKIAQTJSA-N 497.555 4.408 0 40 JIAB Cc1cc(C)nc(Sc2ccc(NC(=O)CCNC(=O)CCC(=O)c3cccs3)cc2)n1 25515796 LLKVDNAERHSTLU-UHFFFAOYSA-N 468.604 4.414 0 40 JIAB O=C(CN1C(=O)[C@@H](c2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1OC(F)F 32818836 BBDVKIWKNXQRMB-JOCHJYFZSA-N 465.456 4.432 0 40 JIAB O=C(NCc1ccccc1Cn1ccnc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 32882564 RRZTVWGIEYWRTQ-UHFFFAOYSA-N 470.495 4.119 0 40 JIAB CCCn1c(SCC(=O)N2N=C(c3cc4ccccc4o3)C[C@@H]2c2ccco2)nc(O)cc1=O 32900929 PSVWRJXZSXUTLX-QGZVFWFLSA-N 478.530 4.168 0 40 JIAB CCc1c(C(=O)OCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cnn1-c1ccccn1 32913742 MVPWOBDKQBVDHH-IBGZPJMESA-N 497.555 4.116 0 40 JIAB COc1ccc(Nc2nc(COC(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)cs2)cc1 32946388 XGVAFADWOBZIAD-LJQANCHMSA-N 493.541 4.027 0 40 JIAB CCc1ccc([C@H](C)NC(=O)c2ccc(CNS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 33028210 KQKCDOPTCANZTB-SFHVURJKSA-N 479.602 4.177 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(C)cc2)c1 33423826 ZIGKXWOUTKIGQM-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)c(C)c2)Cc2ccccc2)cc1C 33741172 RFICZIDWXYOQMU-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB C[C@H]1CCCN(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc2)C1 34848941 VWHDHBODTGSGDP-PMACEKPBSA-N 492.663 4.320 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1OC 44948709 JJGJBHIXFANUML-CHWSQXEVSA-N 475.394 4.043 0 40 JIAB COC(=O)[C@@H]1CCCCN1Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S 57364739 FNNHDJPFJVCMFJ-NRFANRHFSA-N 461.547 4.468 0 40 JIAB CCOc1ccc(NCC(=O)N(c2ccccc2)C2CCCCC2)cc1S(=O)(=O)N(C)C 57531697 QKMVVXSZKAYLRC-UHFFFAOYSA-N 459.612 4.113 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(F)cc5)c(=O)n42)c2ccccc2CC3)cc1 67191224 LIMLWAWLHBNORA-OCEWKHMESA-N 468.553 4.466 0 40 JIAB CCOc1ccc(NC(=O)Cn2cc(-c3nc(-c4ccc(Br)cc4)no3)ccc2=O)cc1 67289176 QCKWYFDALMOOAV-UHFFFAOYSA-N 495.333 4.365 0 40 JIAB Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4ccc(Br)cc4)c3)n2)c1 67289519 VWEVPPRLTMOZLX-UHFFFAOYSA-N 465.307 4.275 0 40 JIAB CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5cccc(C)c5C)c(=O)n4ccn3n2)cc1 67290756 FVQXDGNQCOJNRX-UHFFFAOYSA-N 484.560 4.245 0 40 JIAB Cc1nc(-c2ccc(F)cc2)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1CCO 67300894 DVBSXWKDNMGJCI-UHFFFAOYSA-N 483.849 4.204 0 40 JIAB C[C@@H](NC(=O)Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)c1ccc(F)cc1 67318690 AZNLPHCZUCZQSG-MRXNPFEDSA-N 469.476 4.130 0 40 JIAB O=C1[C@@H]2C(c3ccc(Br)cc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1cccc(F)c1 101070657 SEHUSYPUJNXBOD-TZIWHRDSSA-N 464.294 4.371 0 40 JIAB C[C@]12C[C@@H](NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c1)c1ccccc1O2 101174213 VSBFDZDMIZCMBK-IRPSRAIASA-N 482.584 4.414 0 40 JIAB C[C@@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)N1CCOCC1 195528590 PMZXNAUXNJQUOT-UTBUEMAESA-N 488.629 4.333 0 40 JIAB CC(C)(C)OC(=O)CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 215601917 NLQIBSKINOPHNA-HXUWFJFHSA-N 457.548 4.053 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@@H](C)C(=O)NC)c(Br)c1 222570474 ALRMZMQZPCEILM-AWEZNQCLSA-N 467.791 4.207 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN1C(=O)c2cccc3cccc1c23 222755510 YVIJFUBSLIQUDS-CQSZACIVSA-N 470.356 4.270 0 40 JIAB CC[C@H](NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccc2c(c1)CCCC2 223134923 RMIGZVYIGFWNOU-BJKOFHAPSA-N 458.624 4.386 0 40 JIAB COc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223575422 JPTHVSHLSGJRMT-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(CC)cc1Br 223624946 KVTYBUSNLSCSEC-QGZVFWFLSA-N 461.400 4.252 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)cc1Cl 224048199 DHAYBINFPXBRAR-INIZCTEOSA-N 473.982 4.128 0 40 JIAB Cc1cccc(N(CC(=O)NCc2cccc(CN3CCCC3)c2)S(=O)(=O)c2ccccc2)c1 224592947 LMGIXEMMJYFQOD-UHFFFAOYSA-N 477.630 4.103 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)s2)cc1 225132507 MAHFEEGMWHHBCD-UHFFFAOYSA-N 477.011 4.206 0 40 JIAB COc1cc(C(=O)N2CCS/C2=C/c2nc(-c3ccccc3F)no2)cc(OC)c1OC 225242011 JRPSMFBEQUMBOK-XDHOZWIPSA-N 457.483 4.089 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)cc1NC(C)=O 225316018 VQGBQECTHLHHIW-PNTFMKQHSA-N 491.617 4.206 0 40 JIAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@@H]2C)n1 225892108 BTLJYEQGKWVBED-FQEVSTJZSA-N 467.687 4.124 0 40 JIAB O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NCc1cccc2ccccc12 225997015 DCPMUZPGRSEDKG-UHFFFAOYSA-N 458.583 4.390 0 40 JIAB COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O 253412456 RBAIGGOCXMRNLH-NRFANRHFSA-N 488.540 4.053 0 40 JIAB biogenic COc1cc(CN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)O)cc(OC)c1OC 257230326 GBTNYCBTDJOBJN-UHFFFAOYSA-N 483.492 4.158 0 40 JIAB C[C@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257291167 QFYJFTHCXDMRMQ-NDEPHWFRSA-N 461.533 4.460 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257313504 USVMQKBMNJKZQS-MBSDFSHPSA-N 485.028 4.254 0 40 JIAB CC1(C)CCC2(CCN(CC(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)CN1S(C)(=O)=O 257342541 ZPDIJQXQPHNNOL-UHFFFAOYSA-N 499.677 4.120 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2Cl)C2CCCCC2)cc1 408620727 LBVLESVRJZKDOE-UHFFFAOYSA-N 465.015 4.379 0 40 JIAB COc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408664094 YRQPCVSPGXZBDQ-CVAIRZPRSA-N 468.937 4.010 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)c3)C(=O)[C@@H]2C1 408668099 QVQYZJQOLVNWJH-WDJPJFJCSA-N 472.541 4.108 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)c2)CC1=O 408673942 YAJKNSOMZPQUAZ-QDSKXPNFSA-N 486.568 4.226 0 40 JIAB Cc1cc(NC(=O)[C@H]2CSCN2C(=O)OCc2ccccc2)ccc1I 408739128 XYIHCEAJNBPRIU-QGZVFWFLSA-N 482.343 4.250 0 40 JIAB COc1ccccc1N1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)CC1 408969889 WMEMKSSJNOZCGY-UHFFFAOYSA-N 476.404 4.203 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccccc2Cl)cc1 409063922 NYNHPYQOMWLDKY-UHFFFAOYSA-N 486.977 4.249 0 40 JIAB COCCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Br)c2)C1=O 409134232 NINLUCFIOAQFGG-LDADJPATSA-N 491.363 4.149 0 40 JIAB Cc1cc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3)n2C)ccc1Br 409135642 RNDDBOIEGZAYAH-CQSZACIVSA-N 488.411 4.108 0 40 JIAB COc1cccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)c1OCC(=O)Nc1ccccc1 409175048 YQRUWECKPBUOCM-XSFVSMFZSA-N 477.904 4.463 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(-c3ccc(C(C)=O)cc3)o2)C1=O 409235308 BDAFZZHHNUJVAM-HYARGMPZSA-N 457.486 4.243 0 40 JIAB CCCN1C(=O)N/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C1=O 409235406 PKMUMVLRXCDNMZ-RQZCQDPDSA-N 463.303 4.479 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@H](NC(=O)c2ccc(Cl)cc2)C(C)C)n1C 409361758 QXMOLYMJJAFAOD-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB CC(C)(CNC(=O)c1ccc2c(c1)Cc1cccc(c1)C(=O)NCCOCCO2)c1cccc(F)c1 643572858 JXUFDVQQYGSWJZ-UHFFFAOYSA-N 490.575 4.263 0 40 JIAB O=C(Cn1cc(NC(=O)N[C@H](c2ccc(Cl)c(C(F)(F)F)c2)C2CC2)cn1)NC1CC1 1669363998 NPWHAFJILPQPQY-SFHVURJKSA-N 455.868 4.107 0 40 JIAB Cc1cccc(NC2=C(Cl)C(=O)N(c3ccc(I)cc3)C2=O)c1C 719420 ZUSGDSCNEMNAGA-UHFFFAOYSA-N 452.679 4.344 0 40 JIAB COc1ccccc1/N=c1\oc2ccc(Br)cc2cc1C(=O)NC[C@@H]1CCCO1 876697 KJVNQSIKVIZGAS-NOAXNCOGSA-N 457.324 4.345 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2Cl)C3=O)cc1 950546 YIIZYWPHAALTKQ-UHFFFAOYSA-N 478.888 4.335 0 40 JIAB Cc1ccc([C@H](C(=O)NCc2ccco2)N(C(=O)Cn2nnc3ccccc32)c2cccc(F)c2)o1 1339172 IGCQSBKAIQKPTN-RUZDIDTESA-N 487.491 4.156 0 40 JIAB Cc1cc(=O)n2c(C(=O)Nc3cccc(Cl)c3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1785980 GHVYQYVZFMTESI-UHFFFAOYSA-N 456.886 4.362 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)cc1OC 2439827 ATPZOTRAMCUCDP-XMMPIXPASA-N 464.562 4.477 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NC(C)(C)C)c3c(C)nn(-c4ccccc4)c3n2)cc1 3358761 PNQZKJLHPIEZIM-UHFFFAOYSA-N 472.545 4.476 0 40 JIAB Cc1ccc2c(COC(=O)CCNS(=O)(=O)c3c(Cl)cccc3Cl)cc(=O)oc2c1C 3377877 IESQNDGFVRYTSV-UHFFFAOYSA-N 484.357 4.128 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(C)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12 6488536 ZSLSUFAQQFRWTA-CINCIDGWSA-N 498.604 4.269 0 40 JIAB CS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(Cl)cc3)oc3ccccc23)n1 8611909 DIWTXRLJEMSFAT-UHFFFAOYSA-N 490.324 4.416 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12)C(=O)Nc1cccc(Cl)c1 8707960 JZNHJOSJZFGINQ-AWEZNQCLSA-N 475.954 4.005 0 40 JIAB COc1cccc(-c2c(NC(=O)CN3CCN(c4ccccc4F)CC3)oc3ccccc3c2=O)c1 8844400 DZWHVNMBXKCLBE-UHFFFAOYSA-N 487.531 4.368 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCCO4)nnc2N2CCCC2)cc1 9221131 HCDBLYWBDVJWIQ-UHFFFAOYSA-N 465.579 4.068 0 40 JIAB COc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cccc(C)c2)cc1Br 9237796 VNCOFFLQHKCZIW-QZTJIDSGSA-N 474.384 4.064 0 40 JIAB C[C@@H]1CCCC[C@H]1NC(=O)CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1 9264861 AKGMIVZWIYUGDL-YLJYHZDGSA-N 481.597 4.375 0 40 JIAB CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc12 9395988 KTQXLIQNMNSLFX-UHFFFAOYSA-N 461.469 4.204 0 40 JIAB C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(N2CCCC2)n1-c1ccccc1Cl 9468641 ZRZYOZNFBXSMIX-MRXNPFEDSA-N 497.024 4.377 0 40 JIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)c2ccc3c(c2)NC(=O)CO3)c1 9469862 OIGORTFRYFRDJJ-UHFFFAOYSA-N 470.554 4.472 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(NC(C)=O)cc2)ccc1C 9546278 JTLGQCUEYFJVQX-UHFFFAOYSA-N 453.520 4.015 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1C 9569473 XZWKMGXHSRREPJ-UHFFFAOYSA-N 456.589 4.246 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2ccc(OC)cc2OC)cc1 9588131 WRXUAIVTDBUWOT-UHFFFAOYSA-N 463.534 4.035 0 40 JIAB CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc21 9596466 FTAHCLKKLPFXEZ-UHFFFAOYSA-N 452.561 4.163 0 40 JIAB Nc1nc(CSc2nnc(-c3ccc(F)cc3)n2C[C@H]2CCCO2)nc(Nc2ccc(F)cc2)n1 9664480 MBHUAGHDRBFBDM-GOSISDBHSA-N 496.547 4.205 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(CSc2nc(-c3ccccc3Br)n[nH]2)n1 9724469 VZUYPADTGZJPFN-UHFFFAOYSA-N 469.372 4.346 0 40 JIAB CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9793671 PLAQSYVKTAUSFU-SFHVURJKSA-N 498.674 4.301 0 40 JIAB CCOc1cc(C(=O)Oc2coc(CSc3nccc(C)n3)cc2=O)cc(OCC)c1OCC 9829225 HSFBUZQBCYBOKB-UHFFFAOYSA-N 486.546 4.446 0 40 JIAB O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1ccc(N2CCOCC2)cc1 10060236 DIEYJJGDJLZXAW-UHFFFAOYSA-N 464.378 4.346 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)c2ccccc2C(=O)NCCN(C)C)cc1 10111589 UFBKYCJDXUPHFC-UHFFFAOYSA-N 486.037 4.335 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(C)cc1 10295738 CSCWFJGAXLPDJX-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB C[C@H](OC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)N(c1nccs1)C1CCCCC1 10375515 UMIGKSJWQUIOBB-KRWDZBQOSA-N 455.580 4.177 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)NC(=O)Nc1ccc2c(c1)OCO2 11088152 CLLUZBCBUYNVRF-QGZVFWFLSA-N 474.517 4.009 0 40 JIAB COc1ccc(S(=O)(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1F 11758701 IFCVWXKEBLKJJB-UHFFFAOYSA-N 460.474 4.498 0 40 JIAB COc1ccc(-c2noc(-c3cc4ccccc4o/c3=N\NS(=O)(=O)c3ccc(C)cc3)n2)cc1 12437877 NFVNBTAUILAURU-RFBIWTDZSA-N 488.525 4.261 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2ccc(F)cc2)cc1 12483775 BHPKKEWYZFAWDO-VWLOTQADSA-N 489.503 4.141 0 40 JIAB CCN1CCC[C@@H]1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(OC)cc1 12707823 PVGOXGQFCHEBGJ-OAQYLSRUSA-N 464.566 4.064 0 40 JIAB Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl 12868182 OSBDFAGEMAVHLS-UHFFFAOYSA-N 456.955 4.128 0 40 JIAB COc1cc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cc(Cl)c1OC(C)C 12886396 FQIIGYAVROJELR-OKILXGFUSA-N 453.992 4.454 0 40 JIAB O=S(=O)(c1c(Cl)cccc1Cl)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12889903 ZHOKQTMUQVBUJO-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)c3csc(-c4ccc(Cl)cc4)n3)CC2)c1 12899328 KOBLSWOKRGSQOF-UHFFFAOYSA-N 476.023 4.227 0 40 JIAB O=C1CCCN1c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1Cl 12914331 PMSSURLXGGYWKK-UHFFFAOYSA-N 465.703 4.308 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)nc1C 13038809 VHRGKHZGAAXVOA-UHFFFAOYSA-N 493.994 4.359 0 40 JIAB Cc1cc2oc(=O)cc(COC(=O)CN3C(=O)N[C@]4(C[C@H](C)CC(C)(C)C4)C3=O)c2cc1C(C)C 13108975 CBOJSYNBXOYVSD-JWIGPWBQSA-N 482.577 4.405 0 40 JIAB COc1ccc(OC)c(-c2csc(NC(=O)CSc3nc(-c4ccccc4)n[nH]3)n2)c1 13113050 XVFDHPWCWPIZEL-UHFFFAOYSA-N 453.549 4.343 0 40 JIAB COc1ccc2cc(CN(C)C(=O)CSc3nnc(Cc4csc(C)n4)o3)ccc2c1 13120748 LGQWLUZTDOUEOS-UHFFFAOYSA-N 454.577 4.338 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)c(C)c1 13137172 UXZBNMUOXXZSBI-UHFFFAOYSA-N 475.010 4.187 0 40 JIAB CCC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2[nH]c1=O 13499360 DHYPOZIMRWJHEH-DEOSSOPVSA-N 488.548 4.301 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)CCCC5)s1 13502536 MPTOJMWDWTYPTF-UHFFFAOYSA-N 459.626 4.232 0 40 JIAB COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)c1 13681170 SMORIEHICKVZQW-HNNXBMFYSA-N 457.379 4.183 0 40 JIAB COc1ccc(OC)c([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)c1 13751333 ZWXHENJJFBRMMR-VJBWXMMDSA-N 464.905 4.408 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccccc2C)n1CC)C(=O)Nc1ccccc1F 13956161 LQEKOMXYSNGFMS-LJQANCHMSA-N 455.559 4.436 0 40 JIAB FC(F)(F)CN(Cc1ccccc1)Cn1nc(N2CCOCC2)n(-c2ccccc2)c1=S 14223720 UJMFYHMIROXPBF-UHFFFAOYSA-N 463.529 4.262 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 14413025 LXINUWOMGHOOAC-UHFFFAOYSA-N 483.565 4.108 0 40 JIAB Cc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2ccccc2)cc1 14577245 GSENYZAUBPEDDD-XMMPIXPASA-N 485.005 4.189 0 40 JIAB COC(=O)C1CCN(C(=O)CSc2nnc(-c3cc4ccccc4o3)n2-c2ccc(C)cc2)CC1 15019308 IAAMBNPPBDEAEU-UHFFFAOYSA-N 490.585 4.493 0 40 JIAB COc1ccccc1NC(=O)CSC1=Nc2ccccc2C2=N[C@H](c3ccccc3)C(=O)N12 15783479 ZVQKPFANJJFWDF-JOCHJYFZSA-N 456.527 4.398 0 40 JIAB Cc1nc(COc2cccc(C(=O)NCC(=O)Nc3ccccc3Br)c2)cs1 16707815 ADYXULAISYRWAO-UHFFFAOYSA-N 460.353 4.162 0 40 JIAB COc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(-c4ccccc4OC)nn32)cc1 17243708 QBWOPGJRMYYLRX-HSZRJFAPSA-N 468.517 4.285 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1Cl 19868678 GKFKIDFLPZQVFJ-UHFFFAOYSA-N 475.369 4.322 0 40 JIAB COC(=O)c1c(NC(=S)N2CCC(Cc3ccccc3)CC2)sc(C(=O)N(C)C)c1C 20294852 DVJSIRWCVYODJQ-UHFFFAOYSA-N 459.637 4.196 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3ccccc32)cc1C 20574048 KXYZMIHCHAHNRR-AREMUKBSSA-N 475.545 4.361 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2OCC)cc1 22271557 IEMXULQRIZDXTA-QHCPKHFHSA-N 468.575 4.012 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 22277148 XLBMKUNMRCIJPV-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB CCOc1ccc([C@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1OC 22627278 GIUZZKLHDLSLFF-JOCHJYFZSA-N 497.596 4.263 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1 22854712 GJXJWNYTDHXINY-OAQYLSRUSA-N 451.571 4.105 0 40 JIAB O=C(C[C@@H]1Oc2ccccc2NC1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 22991063 NEIUDBJZHDZUTN-DEOSSOPVSA-N 452.514 4.004 0 40 JIAB O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 23542137 FUFWRRMTHFDADB-XMMPIXPASA-N 485.565 4.088 0 40 JIAB O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccnn1Cc1ccc(Cl)cc1Cl 32810413 DPUCCXSWFLJXCY-UHFFFAOYSA-N 450.351 4.003 0 40 JIAB C[C@@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1nc2ccccc2s1 32931616 XWVDJAFTWCBAQH-SNVBAGLBSA-N 466.470 4.290 0 40 JIAB CC(=O)N1CCC(C(=O)Nc2ccc(NC(=O)NCc3ccco3)cc2)(c2ccccc2)CC1 32938352 PWFZULFZYZLTFQ-UHFFFAOYSA-N 460.534 4.120 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 33272051 FSWNDILGENKEQT-UHFFFAOYSA-N 463.559 4.193 0 40 JIAB O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CC2)NCC(F)(F)F 35128450 UJZOWPPKLJGNBC-DHDCSXOGSA-N 484.430 4.286 0 40 JIAB CCOC(=O)c1ccc([C@@H]2[C@@H](C(=O)OCC)N[C@@H](c3ccc(Cl)cc3)[C@@H]2C(=O)OCC)cc1 37263071 QXRSPEKZNVFZJE-LRSLUSHPSA-N 473.953 4.056 0 40 JIAB CCOc1ccccc1CNC(=O)CCn1ccn2nc(-c3ccc(C(C)C)cc3)cc2c1=O 67260968 NZMYGYRMCNVVDV-UHFFFAOYSA-N 458.562 4.392 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)cc1F 71326928 OJJDHPWHNYGPTQ-UHFFFAOYSA-N 471.488 4.238 0 40 JIAB CC(C)(C)c1noc(-c2ccnc(-n3cnc(C(=O)N4CCN(c5ccccc5Cl)CC4)c3)c2)n1 71768241 VIQOEBADOISDOA-UHFFFAOYSA-N 491.983 4.231 0 40 JIAB COc1ccc2cc([C@@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@@H]3CCOC(C)(C)C3)c(=O)n(C)c2c1 96118042 ABTCMWAOIZTGJI-QRWLVFNGSA-N 468.579 4.053 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)C2=O)cc1 97675939 YWOTZAUTXDAZGT-XMHGGMMESA-N 474.966 4.359 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@H](/C=C/c4ccccc4)[C@H]3C2=O)cc1 100136325 WFVXIJBRKAUYAT-VCSZLZCLSA-N 464.568 4.296 0 40 JIAB C[C@@]12C[C@H](NC(=O)N1c1cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c1)c1ccccc1O2 101174210 VSBFDZDMIZCMBK-ABYGYWHVSA-N 482.584 4.414 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC 216325622 HFWLWXJHUMLGSQ-UHFFFAOYSA-N 488.993 4.455 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)cc1 223067744 NWOFGXLWWWTGLI-CQSZACIVSA-N 498.215 4.144 0 40 JIAB O=C(NCCOc1cccc2ccccc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1 223560460 RCOIWSWGCRBCAC-UHFFFAOYSA-N 452.576 4.213 0 40 JIAB CCOC(=O)CN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223662529 ZYURPPSRUXRCMO-NHCUHLMSSA-N 474.508 4.427 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1 223721816 KGTAJCROSPMIRM-UHFFFAOYSA-N 458.624 4.358 0 40 JIAB COCc1cccc(NC(=O)[C@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 223782185 GMPCAQAFULHVOW-SFHVURJKSA-N 454.548 4.419 0 40 JIAB COc1cc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2cccc(C)c2)cc(OC)c1OC 224316294 CVJZWYFDPPHDPG-ZHZULCJRSA-N 466.559 4.170 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3ccc(C)cc32)cc1 224504819 ZVFZCYZEDNOVAC-NLFFAJNJSA-N 464.587 4.180 0 40 JIAB CCCC[C@H](CC)CNC(=O)c1ccc(CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)cc1 224758023 KEYFREJOPISWSF-SFHVURJKSA-N 460.596 4.328 0 40 JIAB C[C@@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224843526 CPCHSIFKOBZPGD-KRWDZBQOSA-N 498.476 4.450 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl 224998467 CDJRJNWDPOWXMW-UHFFFAOYSA-N 486.421 4.015 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCC3)ccc21 225713990 IGUQLFIWQBNATL-UHFFFAOYSA-N 459.593 4.071 0 40 JIAB O=c1sc2cc(S(=O)(=O)NCCCOC3CCCC3)ccc2n1Cc1ccc(Cl)cc1 225792205 QYDFEFHTCODGSH-UHFFFAOYSA-N 481.039 4.392 0 40 JIAB O=C(c1cccc(OCc2ccc(F)cc2)c1)N1CCOC[C@H](Cc2nccn3cccc23)C1 257208621 BMWRETGUQWXWDW-OAQYLSRUSA-N 459.521 4.384 0 40 JIAB NC(=O)C[C@]1(COc2cccc(Cl)c2)CN(Cc2cccn2-c2ccccc2Cl)CCO1 257234663 GUOJPTQLAKVUHV-XMMPIXPASA-N 474.388 4.310 0 40 JIAB Cc1cccc(Cc2cncc([C@H]3CCCN3C(=O)C3(C)CCN(c4ncccn4)CC3)n2)c1 257259237 KXLLZEAZNCFRLG-XMMPIXPASA-N 456.594 4.136 0 40 JIAB C[C@@]1(CCC(=O)O)Oc2ccccc2[C@@H]2OC[C@]3(CCCN3C(=O)Cc3cccc(O)c3)C[C@H]21 257259271 KXPHUXDTISYSEK-FBZFJNBBSA-N 465.546 4.090 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)C2)c(C)c1 408555503 AZRMEEITCLRBKH-OAQYLSRUSA-N 490.069 4.015 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(N2C[C@@H](C(=O)NCc3ccccc3C)CC2=O)cc1 408579125 MWRUXQNJBLXYPO-QHCPKHFHSA-N 485.584 4.244 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N1CCC(Cc2ccccc2)CC1 408597478 WWDCJYUYJSUOAV-UHFFFAOYSA-N 491.053 4.421 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)cc3C)C(=O)[C@@H]2C1 408638468 CKTYLWDPGONVAO-HFGNEKBZSA-N 486.568 4.356 0 40 JIAB Cc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(Cl)c3C)CC2=O)c1 408651352 DGONTFAKQIZIIT-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@@H]12 408653737 AMMDVWXMHKSKEI-ZVGUJKQYSA-N 486.446 4.203 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@@H]2C1 408666562 RAYGRNXHGCHYNE-VOBQZIQPSA-N 488.462 4.427 0 40 JIAB O=C(Oc1ccc(N2C(=O)c3ccccc3C2=O)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408673963 YBMOXRDOCAKMPR-HNNXBMFYSA-N 460.873 4.099 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)c(C)c2)cc1C(=O)N1CCCCC1 408693446 UWXCPFHZICAZLC-UHFFFAOYSA-N 467.385 4.193 0 40 JIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2OC)cc1 408694770 MNEWBZROUSZCOU-NRFANRHFSA-N 488.537 4.440 0 40 JIAB CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)N(C)C1=S 409031322 AQFSXMBLEPBDKG-PDGQHHTCSA-N 478.355 4.290 0 40 JIAB CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(C(C)(C)C)cc3)c2=O)=N1 409042070 BGIYZJOVGXZXRR-LHBRDVBXSA-N 460.599 4.096 0 40 JIAB O=C(N[C@H]1C(=O)N/[N+](=C\c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 409057209 UVSPVGCITNYJAK-MAEDJNRBSA-O 483.773 4.119 0 40 JIAB CN(c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c1)S(C)(=O)=O 409116039 LGWYQFOTWCRFHH-RUZDIDTESA-N 495.626 4.109 0 40 JIAB CCOc1c(Br)cc(Br)cc1/C=C(\Sc1n[nH]c(C)n1)C(=O)O 409194103 NYSJTVNDDIPTLU-WZUFQYTHSA-N 463.151 4.255 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)c2ccccc12 409207606 YMOPJWAZOUGZLT-JJIBRWJFSA-N 487.581 4.234 0 40 JIAB CCCN1C(=O)N/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C1=O 409250715 XYVBZJCQPIBDPQ-GZTJUZNOSA-N 480.277 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCCOC(C)C)Cc2ccc(Cl)c(Cl)c2)cc1 409389635 QVMGMUGJBHLAFU-UHFFFAOYSA-N 487.449 4.424 0 40 JIAB COc1cc2c(cc1OC)[C@H](NC(=O)CCN1C(=O)c3ccccc3N3C(=O)c4ccccc4[C@H]13)CC2 524732053 VNTVYTLWGUHXPC-AJTFRIOCSA-N 497.551 4.012 0 40 JIAB biogenic O=C(CC1CC1)N1CCC2(CCCCc3ccccc3OCCN(C(=O)c3cnccn3)C2)CC1 643574314 PBUIBQKPGIPFAT-UHFFFAOYSA-N 476.621 4.133 0 40 JIAB O=C(C1Cc2ccccc2C1)N1CCCCC2(CO)CCN(CC2)Cc2ccccc2OCC1 643575232 LUSUPVFTMSGBPU-UHFFFAOYSA-N 462.634 4.067 0 40 JIAB O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2 643584535 PVVBBAUAMDXFTD-UHFFFAOYSA-N 450.966 4.359 0 40 JIAB CC(C)c1ccc(C[C@]2(C)Cc3cc(CCC(=O)N(CCO)CCN(C)C)ccc3O2)cc1 2037874991 GZVLLOUAECDFQC-MUUNZHRXSA-N 452.639 4.061 0 40 JIAB COc1cc(NC(=O)CSc2nnc3c(C)cc4cc(C)cc(C)c4n23)c(C(=O)O)cc1OC 929734 AZTRDRNYOOFCCY-UHFFFAOYSA-N 480.546 4.254 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1cccc(Cl)c1 1263870 NGTUKSRGYKBDRE-UHFFFAOYSA-N 468.966 4.022 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)Nc5ccc(F)cc5)CC4)ncnc23)cc1 1370779 MGPNLAJXYCPSTM-UHFFFAOYSA-N 464.526 4.255 0 40 JIAB COc1ccc(-c2csc3ncnc(OCC(=O)NCCc4ccc(F)cc4)c23)cc1OC 2645441 ZJTMZCIUDYQIEX-UHFFFAOYSA-N 467.522 4.252 0 40 JIAB CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)CC(=O)Nc1ccc(Cl)c(Cl)c1 3389960 IRYWGOOBPJVPII-UHFFFAOYSA-N 450.244 4.401 0 40 JIAB CCCCCCOc1ccc(-c2nc3s/c(=C\c4ccc(C(=O)OC)cc4)c(=O)n3n2)cc1 3651045 SRBBKAIDPPPBIE-PGMHBOJBSA-N 463.559 4.111 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 6078248 DLMVIQJCPOWQPC-UHFFFAOYSA-N 465.667 4.149 0 40 JIAB Cc1ccc(N(C(=O)CCC(=O)Nc2cc(C)on2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)cc1 6548096 JXCVXWJRDLOMHX-AREMUKBSSA-N 489.576 4.238 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2)c1ccc(OCC)cc1 6600935 FMUFVWKRRFIBSV-UHFFFAOYSA-N 494.617 4.323 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CN1C(=O)NC2(CCCCCC2)C1=O 8745960 QNMMMCAOIWJFKZ-UHFFFAOYSA-N 463.578 4.259 0 40 JIAB Cn1c(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)nnc1-c1cccnc1 8862501 XCQWXRNFJUPDNG-INIZCTEOSA-N 466.617 4.470 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c1 8961449 ASRULIRAULTWEZ-UHFFFAOYSA-N 454.504 4.195 0 40 JIAB CCc1nn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)cc3)nc2s1 9228286 HMNANYGRNYSSMO-UHFFFAOYSA-N 493.035 4.460 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(NC(=O)c3ccccc3OCC)scc12 9381306 WVDAYORLTPZNPI-UHFFFAOYSA-N 463.515 4.275 0 40 JIAB CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)[C@@H](c3c(F)cccc3Cl)C2)cc1 9382134 UDGNOHNWKAHENY-GOSISDBHSA-N 461.902 4.435 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2ccccc21 9393635 DQLGEFSRKIKTOY-MBOWNZTLSA-N 457.621 4.130 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N[C@@H](C)c1ccc(Br)cc1 9455057 CBRHZEKTPMELAZ-HNNXBMFYSA-N 451.386 4.033 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1 9493137 MHNAAZVURJCBMM-HOTGVXAUSA-N 459.593 4.225 0 40 JIAB Cc1ccc(NC(=O)c2oc3ccc(Br)cc3c2C)cc1S(=O)(=O)N1CCOCC1 9510120 YJEVJWPRRQPRSF-UHFFFAOYSA-N 493.379 4.085 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)Nc1cccc(Br)c1 9666210 NVMJUFRZJSLWMZ-UHFFFAOYSA-N 479.286 4.045 0 40 JIAB CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](c3ccccc3)C(=O)N12)C(=O)NCc1ccco1 9674294 JLAHHCWPGDNEBI-SFTDATJTSA-N 458.543 4.439 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N(C)CC(=O)Nc2cccc3ccccc23)c1 9723200 TWBMYYNMENKXHL-IBGZPJMESA-N 479.602 4.114 0 40 JIAB COc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 9812395 OKFQJDGWIQXLDG-DEOSSOPVSA-N 498.626 4.188 0 40 JIAB COc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10301023 HMLACBJQWNEOBJ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)cc2)n1 11916123 DLIIJBGHQQOWSF-UHFFFAOYSA-N 469.910 4.147 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 12488345 WKQZGROLCRJTRT-HSZRJFAPSA-N 497.617 4.154 0 40 JIAB CCN1CCN(C(=O)[C@@H](C)Sc2nc3scc(-c4ccco4)c3c(=O)n2-c2ccccc2)CC1 12779382 VCUSVUXPMPOZKC-QGZVFWFLSA-N 494.642 4.352 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)o3)cc2C1 12864968 NMMGJXJEMCPYAQ-JTQLQIEISA-N 474.633 4.303 0 40 JIAB CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 12989983 DKBUBJBSEDOCHS-UHFFFAOYSA-N 455.580 4.172 0 40 JIAB Cc1cc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)no1 13502597 FIGLPRVJYRPURW-JTQLQIEISA-N 454.581 4.368 0 40 JIAB COc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)cc1 13506158 JOSRWUIKUFQHAR-VWLOTQADSA-N 491.613 4.320 0 40 JIAB COC(=O)c1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1 13678171 WWPWHXASSKQLEF-UHFFFAOYSA-N 499.416 4.269 0 40 JIAB CC[C@H](C(=O)Nc1ccccc1C(=O)N1CCCCCC1)N(c1ccc(F)cc1)S(C)(=O)=O 13715854 IHKRGODOMJLMJQ-JOCHJYFZSA-N 475.586 4.025 0 40 JIAB Cc1nn(C)c2nc(C3CC3)cc(-c3nnc(S)n3-c3cnn(Cc4ccc(F)cc4)c3)c12 13960934 SXPZFEITCUCCQR-UHFFFAOYSA-N 460.542 4.074 0 40 JIAB CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1 14271040 CIXVMACOZGOPCA-UHFFFAOYSA-N 458.296 4.344 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cc(Cl)c(OC)c(Cl)c2)CC1 14276892 UTWCGGCSWLDMRB-UHFFFAOYSA-N 495.432 4.187 0 40 JIAB O=C(CCc1nc(-c2ccsc2)no1)Nc1ccnn1Cc1ccc(Br)cc1 15612911 NVMGEMIFIPJZKZ-UHFFFAOYSA-N 458.341 4.377 0 40 JIAB COc1cccc(N2C[C@H](c3nc4ccccc4n3C[C@H](O)COc3ccccc3C)CC2=O)c1 16903403 SCGQUHJNIRLFDZ-IRLDBZIGSA-N 471.557 4.314 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 18117106 FDYSCGUNWJGPCR-AFXVXQJMSA-N 473.891 4.241 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccccc1 20006567 MTABIYUSDXZQHU-KRWDZBQOSA-N 466.497 4.272 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1Cl 20006641 MOJZPYCVBMSCQE-NRFANRHFSA-N 476.957 4.324 0 40 JIAB CCC[C@@H](O)c1cc2c(cc1NC(=O)c1ccccc1I)OCCO2 20096370 OZMWCIYDNDNEIY-MRXNPFEDSA-N 453.276 4.148 0 40 JIAB CC[C@H](NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O)c1ccc(OC)cc1 20490160 RHVGLJADQJXXAI-NRFANRHFSA-N 454.523 4.278 0 40 JIAB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CCCCC1 21194387 FJHSZSOKSWLGLZ-INIZCTEOSA-N 459.568 4.288 0 40 JIAB Cc1cccc2c(=O)n(CCCC(=O)NC[C@@H](c3cccs3)N3CCC(C)CC3)cnc12 22681333 LHLYDGYQTDHUCW-NRFANRHFSA-N 452.624 4.136 0 40 JIAB CCc1nc2sc([C@@H](c3ccccc3F)N3CCN(c4ccccc4F)CC3)c(O)n2n1 22854826 MCDDFKBGNZBYSX-HXUWFJFHSA-N 455.534 4.249 0 40 JIAB O=C(CSc1nnc(N2CCN(c3ccc(F)cc3)CC2)s1)Nc1nc2ccccc2s1 23139846 KEVRJTZAYRQCNV-UHFFFAOYSA-N 486.623 4.344 0 40 JIAB COc1cc(Br)c(CCNC(=O)Cc2nc(-c3cccs3)oc2C)cc1OC 23372041 VDRYYHBYPMYMFY-UHFFFAOYSA-N 465.369 4.393 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CN3CC=C(c4ccccc4)CC3)C2=O)cc1 23968171 OWAGOBYXAQZQRG-UHFFFAOYSA-N 483.568 4.246 0 40 JIAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 23968509 GQJIZAFGXFIDCO-UHFFFAOYSA-N 481.478 4.290 0 40 JIAB COc1ccc([C@H](CNCc2cc(Br)ccc2OC(F)F)N2CCOCC2)cc1 25262078 WBIKEHXBYVFFRH-IBGZPJMESA-N 471.342 4.222 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)ccc2Cl)C[C@@H](C)O1 25536137 PJWRTHOEAGAAJI-MRUHUIDDSA-N 480.989 4.254 0 40 JIAB COc1ccc(-c2nc3s/c(=C4\C(=O)N(C)c5ccccc54)c(=O)n3c2-c2ccc(OC)cc2)cc1 27061695 JKQROEVGNXFDTH-LVWGJNHUSA-N 495.560 4.002 0 40 JIAB O=C1C[C@@H](C(F)(F)F)N(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)c2ccccc2N1 28192578 GBYNHMWHTMKGAH-HNNXBMFYSA-N 456.346 4.361 0 40 JIAB COc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4ccccc4C)C3)nc3ccccc32)cc1 31903537 BZAFFZGXRMRWJF-NHCUHLMSSA-N 471.557 4.314 0 40 JIAB O=C(CCN1C(=O)COc2ccccc21)NCc1ccc(-c2ccc(Br)cc2)o1 32870634 WGOLLDBDBBQFKR-UHFFFAOYSA-N 455.308 4.141 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 35288677 GWZMBEKBNUHZDM-XMSQKQJNSA-N 478.618 4.096 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3C(=O)N2C)cc1OC 40286909 LMAWVBGAUARXGI-JWQCQUIFSA-N 473.529 4.211 0 40 JIAB COc1ccccc1-n1c(SCC(=O)N[C@H]2CCc3ccccc32)nc2ccsc2c1=O 57487678 GDJHZZJKBDEXPD-KRWDZBQOSA-N 463.584 4.352 0 40 JIAB CC(=O)N(Cc1ccccc1)c1nc2ccccc2n(CC(=O)Nc2ccccc2Cl)c1=O 64987691 RAKKEILGOPAIEX-UHFFFAOYSA-N 460.921 4.242 0 40 JIAB COc1ccc2cc([C@@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1 95474471 BKEHFQLCTYRNQS-LIRRHRJNSA-N 454.552 4.043 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)N[C@@H](C)CCc3ccccc3)C2=O)cc1 96931158 OSQWYDJFRLGDCT-QFGIDJEJSA-N 453.564 4.052 0 40 JIAB CC(C)(C)N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccccc1Cl)N1c3ccc(F)cc3C=C[C@H]21 103461907 HMQDXAOLKZRNAW-MXEMCNAFSA-N 452.913 4.346 0 40 JIAB 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4.500 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccccc2Cl)cc1S(=O)(=O)N1CCCCCC1 224024559 IQEUHHQVXOMJIM-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2ccc(C)c(C)c2)cc1C(=O)N1CCCCCC1 224328074 DNPDRBPGLPKHJB-UHFFFAOYSA-N 476.664 4.399 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(CC)cc1Br 224543984 IXGLQKQRFRSGCN-NRFANRHFSA-N 491.426 4.342 0 40 JIAB COc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3cc(Cl)ccc3N(C)S2(=O)=O)cc1 224574581 LPORJXMQDVJCNF-UHFFFAOYSA-N 498.988 4.083 0 40 JIAB CCC1(CC)C[C@H](NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c2ccccc2O1 225531029 NBKCYLSVFLJFQW-GCJKJVERSA-N 474.598 4.425 0 40 JIAB CS(=O)(=O)N[C@@H](CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)c1ccc(Cl)cc1 225949395 AXCJVCZPFHVPGF-FQEVSTJZSA-N 495.432 4.140 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCCC3)nc(NC(=S)NCc3ccc4c(c3)OCCO4)n2)C1 226014481 KRZAXTPFCFIFND-RTBURBONSA-N 496.681 4.207 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(Cc3noc(C(C)C)n3)cc2)cc1 226051897 IDKTXWVKSDNLRX-UHFFFAOYSA-N 484.622 4.289 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(C)C)N[C@]23C(=O)Nc2c(Cl)cc(C)cc23)c1 248335801 NQBXAZUVKPFFEI-DZQNVJDRSA-N 471.985 4.476 0 40 JIAB CC(C)(NC(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1c1cncc(Cc2cccc(F)c2)n1 257201700 AIQGAEFVJPPYAT-DEOSSOPVSA-N 460.553 4.008 0 40 JIAB CC(C)n1nccc1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257296590 RDLNGIQKABTXDJ-OZXSUGGESA-N 474.605 4.422 0 40 JIAB CC[C@@H](NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260798306 RRNJVNCNPONIJO-HNAYVOBHSA-N 469.003 4.088 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 260903954 YNXAHUHAMLOMLV-MRXNPFEDSA-N 461.609 4.054 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)[C@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1C 260919943 DYZYAJVADMLIDJ-NBGIEHNGSA-N 464.587 4.446 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCCOc1ccccc1C(C)C)O2 260928618 JUIOKWANHLRBLI-AREMUKBSSA-N 494.613 4.270 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1 408558622 RZLZVAQHEMPOSG-UHFFFAOYSA-N 476.913 4.100 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2Cl)cc1 408584817 VMRAYYXHKQZWTF-UHFFFAOYSA-N 482.986 4.001 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1Cl 408619321 HGMRFQOMRNNPQY-UHFFFAOYSA-N 487.021 4.207 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3OC)c(Cl)c2)cc1 408635548 DKNLWWSCIHZISM-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB O=C(COC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1)c1ccccc1 408641080 JNTLNRLVADRXGB-IBGZPJMESA-N 476.916 4.371 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c3)CC2=O)cc1Cl 408642027 NFJKYKLEPSGUSG-ORYQWCPZSA-N 478.932 4.063 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1ccccc1C(F)(F)F)N1C(=O)c2ccccc2C1=O 408658909 JHPSFEGARSHLFT-GOSISDBHSA-N 462.424 4.042 0 40 JIAB Cc1ccc(C)n1NC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 408682889 KGGREUOJKJQTFF-SFHVURJKSA-N 450.926 4.134 0 40 JIAB CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(Cl)cc3Cl)c2=O)=N1 409035235 RQNMIJXTJQGFPL-OLROSQPISA-N 473.381 4.105 0 40 JIAB COc1ccccc1N1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O 409059626 RFJDNLKKDJABQA-DHDCSXOGSA-N 453.257 4.246 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1 409130337 HHTAUQFJIMFXGS-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CC(C)Oc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 409138575 DWFJYYUIEDCPRR-CQSZACIVSA-N 465.333 4.315 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 409142528 LTQWFENWZQUZPC-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2Cl)c(C)c1 409253365 AZTJEIOMHYUBQA-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(c3ccccc3)C2=O)ccc1OCC(=O)N1CCCC1 409358668 NARPKMAYWGWJIP-RCCKNPSSSA-N 452.532 4.327 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccc(F)c(Br)c2)C1=O)N1CCc2ccccc2C1 409361307 REYLCSRCYYJRQJ-VCHYOVAHSA-N 475.339 4.209 0 40 JIAB COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5)coc4c32)cc2c1OCO2 524729431 TVJPMMFBHXYEHA-HNNXBMFYSA-N 458.422 4.344 0 40 JIAB biogenic COc1ccc(Nc2cc(Nc3ccc(OC)cc3)n(S(=O)(=O)c3ccc(F)cc3)n2)cc1 575442796 AQCZRMAFIFIGKJ-UHFFFAOYSA-N 468.510 4.764 0 40 JIAB CCCCN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cn3ccnc3)CC2)C1 643550608 CTBLFSZUKWWUSD-UHFFFAOYSA-N 452.643 4.399 0 40 JIAB CCC(=O)N1CCCN(C(C)C)CCCN(C(=O)CCn2ccnc2C)Cc2cc(F)c(F)cc21 643581361 NHCDDKZFEXNVNR-UHFFFAOYSA-N 489.611 4.136 0 40 JIAB CN(CCc1ccccn1)C(=O)c1nn2c(c1Cl)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 866880 CFWRUAARGWFTFU-HIFRSBDPSA-N 453.852 4.500 0 40 JIAB Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1 894717 QJWMEYZJFZQLRU-SANMLTNESA-N 462.557 4.332 0 40 JIAB COc1ccc2c(c1)c(C(=O)CN1C[C@@H]3C[C@H](C1)c1cccc(=O)n1C3)c(C)n2Cc1ccccc1 2091356 WFRREHKBEBXWBX-XZOQPEGZSA-N 481.596 4.470 0 40 JIAB biogenic CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)c(C)cc3C)n2C)c1 2619710 XZEOZIWROKKKCK-UHFFFAOYSA-N 486.663 4.413 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1 2651569 VMOPQHSAEKHHJN-UHFFFAOYSA-N 477.630 4.481 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2CC(=O)Nc1ccc(C)cc1C 2691733 VPQRBSTVZWBGID-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2889851 ZOSIJIANZUCASY-UHFFFAOYSA-N 451.548 4.394 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 3323241 VBCVEXOOJSVQNE-UHFFFAOYSA-N 490.887 4.127 0 40 JIAB O=C(COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1 3438496 BVOQBOTWFLCALJ-ODLFYWEKSA-N 465.868 4.371 0 40 JIAB CCS(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 4171890 LYAHYESNHCJLOV-IBGZPJMESA-N 457.939 4.160 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O 8451841 HUSXFCUWEMVFSQ-MOSHPQCFSA-N 475.526 4.467 0 40 JIAB COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 8605301 LSTJELIFHPNUHP-UHFFFAOYSA-N 477.560 4.337 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1 8670192 LETDXSFPDQQEST-NLZGTENKSA-N 483.351 4.349 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(=O)[nH]c2c1C 8671094 AXPOCYIUOWIDLY-AREMUKBSSA-N 462.557 4.332 0 40 JIAB aggregator COC(=O)C1CCN(CC(=O)N2N=C(c3ccc4ccccc4c3)C[C@@H]2c2ccc(OC)cc2)CC1 8877760 PHNQEEHBIGAVSG-HHHXNRCGSA-N 485.584 4.411 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C)cc2Br)Cc2ccco2)cc1 8938834 DMJXDYIPIUENID-UHFFFAOYSA-N 493.379 4.189 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)CCSc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 9125338 YELBSIXFTSDJLJ-INIZCTEOSA-N 473.982 4.190 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)c(Cl)c2)nnc1S[C@@H](C)C(=O)Nc1nccs1 9263466 OTAULTFRQLXKBR-LBPRGKRZSA-N 465.004 4.017 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCc1nc2ccccc2c(=O)[nH]1 9263683 DHLZQOQZBCLKSS-UHFFFAOYSA-N 488.495 4.027 0 40 JIAB CCn1c(CSc2nnc(C3CC3)n2C2CC2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9318817 VESJNXRQWJUVOB-UHFFFAOYSA-N 486.667 4.327 0 40 JIAB CCN(CC)C(=O)Oc1c(I)cc(I)c2cccnc12 9428468 LETHTSAFYAITAJ-UHFFFAOYSA-N 496.086 4.285 0 40 JIAB CCOC(=O)C1CCN(C(=O)COc2ccc3c(=O)c(Oc4ccc(F)cc4)c(C)oc3c2)CC1 9562566 KEDDTUMVYGJNHB-UHFFFAOYSA-N 483.492 4.213 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@@](C)(CCc3ccccc3)C1=O)oc1ccccc12 9612812 UPSPGHMTODPCRJ-MHZLTWQESA-N 471.513 4.476 0 40 JIAB O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc(=O)oc2cc3c(cc12)CCC3 9730320 FCSUPKIGQFCDKX-UHFFFAOYSA-N 450.494 4.277 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1 9744106 GOLGHAWGCWVOQQ-UHFFFAOYSA-N 457.537 4.090 0 40 JIAB C[C@H](Sc1ncnc2c1cnn2-c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C 9779731 NJCUHPHJHOVARM-HNNXBMFYSA-N 458.547 4.060 0 40 JIAB C[C@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCCN1CCCCC1 10086867 HQCNNDMUKVOLDQ-KRWDZBQOSA-N 470.664 4.266 0 40 JIAB Cc1ccc(-n2ncc3c(=O)n(NC(=O)C4(c5ccc(Cl)cc5)CCCC4)cnc32)cc1C 10252161 IUWBBXZPNKNMIR-UHFFFAOYSA-N 461.953 4.435 0 40 JIAB COc1cc(OC)c([C@H]2NC(=S)N(c3ccccc3)C(C)=C2C(=O)Nc2cc(C)on2)cc1OC 10353071 KSYRKLVPBCDBQX-HSZRJFAPSA-N 494.573 4.357 0 40 JIAB Cc1cc(C)n(-c2ccc(SCC(=O)N[C@H](c3ccc(F)cc3)c3cccs3)nn2)n1 11141500 LCASQZKGUFBGGE-JOCHJYFZSA-N 453.568 4.478 0 40 JIAB Cc1cc(Br)ccc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1ccccc1 11612656 JPVRAVFHEOHOOS-QGZVFWFLSA-N 451.386 4.330 0 40 JIAB Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2cc(=O)c3ccccc3o2)nc(O)c1C 11855015 VOEQMVIKRCPYNZ-UHFFFAOYSA-N 459.487 4.072 0 40 JIAB O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1 12310183 UDQSRPNOSKBPFU-UHFFFAOYSA-N 489.583 4.081 0 40 JIAB O=C(CNc1ccc(Br)c(C(F)(F)F)c1)Nc1ccc(N2CCOCC2)cc1 12534256 NWJVBQVRXDNJIJ-UHFFFAOYSA-N 458.278 4.355 0 40 JIAB C[C@H](c1nnc(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)n1-c1ccc(F)cc1)N(C)C 12591464 ADNAPZDAZMHIDP-GFCCVEGCSA-N 479.484 4.081 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 12889272 GSXSZLGGKKFRMO-SFHVURJKSA-N 450.560 4.054 0 40 JIAB O=C1N[C@@H](CCc2ccccc2)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1 12915716 MONSUOZKXGRTJX-GMAHTHKFSA-N 471.582 4.420 0 40 JIAB C[C@@H](NC(=O)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccc2c(c1)OCCO2 12926977 CTAAZBODYWTLBC-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)/C=C/c2ccccc2Br)CC1 12998277 VBUZQHLUGFVOJL-VMPITWQZSA-N 457.324 4.068 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccncc1)N(CCc1ccccc1C)C(=O)Cn1nnc2ccccc21 13023685 PVIZNUVBSKPCJQ-HHHXNRCGSA-N 498.631 4.252 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Cl)cc3C)CC2)cc1 13031902 RIERWZVXCKQRKT-KRWDZBQOSA-N 464.031 4.107 0 40 JIAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(Br)c(C(=O)O)c2)cc1 13077122 ZPMOIISWGLHWPG-UHFFFAOYSA-N 489.391 4.496 0 40 JIAB COc1cc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)CON2C)ccc1OCc1ccc(F)cc1 13136331 DEVXPNPWDHIMKH-ZEQRLZLVSA-N 457.523 4.174 0 40 JIAB O=C(CN1CCc2sccc2[C@H]1c1ccccc1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 13164324 RNGXYECHHRWYPK-OAQYLSRUSA-N 483.391 4.266 0 40 JIAB Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)NCCc1c[nH]c2ccc(Cl)cc12 13576329 FLNUAWCVHQGFTO-UHFFFAOYSA-N 461.378 4.210 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686568 WQSGVLFUBANOSQ-XMSQKQJNSA-N 459.612 4.015 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cccc(C)n4)cc3s2)cc1 13693159 WRPTZEAGPHGQGK-UHFFFAOYSA-N 454.533 4.061 0 40 JIAB CC[C@H](C(=O)Nc1ccc(Br)cc1F)N(c1cccc(Cl)c1)S(C)(=O)=O 13712649 HXXFRALSHLDOFJ-MRXNPFEDSA-N 463.756 4.425 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OCC(=O)O 13880923 URRLUFKJUATMHM-PXNMLYILSA-N 496.310 4.297 0 40 JIAB CCc1ccccc1N1C[C@@H](c2nnc(NC(=O)CCc3ccc(OC)cc3)s2)CC1=O 13942589 VXLVHODHECBXRU-SFHVURJKSA-N 450.564 4.201 0 40 JIAB Cc1ccc2[nH]cc(CCN3C[C@@H](C(=O)Nc4nnc(CCc5ccccc5)s4)CC3=O)c2c1 13944662 TYWWSNIMCLJBSV-FQEVSTJZSA-N 473.602 4.143 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=O)/C=C/c2cc(Br)ccc2OC)CC1 14273506 QEYKQFWYFPBTAN-DHZHZOJOSA-N 472.383 4.168 0 40 JIAB COc1ccc(O)c(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)c1 14275268 FRLNPSFYUOPEMT-UHFFFAOYSA-N 490.173 4.061 0 40 JIAB CCOC(=O)N1CCc2c(sc3c2C(O)=N[C@@H](c2cc(Br)ccc2OC)N3)C1 16185260 GTBDVNZCURNWJU-MRXNPFEDSA-N 466.357 4.463 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1ccccc1 16682386 LUITXWDVGVUMPW-VOMPUTFMSA-N 473.381 4.105 0 40 JIAB CCc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 16741656 RBIDRFGDEIRGIX-VWLOTQADSA-N 460.574 4.240 0 40 JIAB CCOc1ccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)cc1 16840388 JFFOKFCREPSRBT-UHFFFAOYSA-N 474.517 4.228 0 40 JIAB Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 16957078 BQKBMEDLKSZPCJ-HXUWFJFHSA-N 460.965 4.314 0 40 JIAB COc1ccc(-c2nc(C(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)cs2)cc1OC 18231004 KEKHFBUOQLRQBW-UHFFFAOYSA-N 488.009 4.318 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OCC)c1 19820525 QCZJAJXGZAIUAN-UIOOFZCWSA-N 499.567 4.499 0 40 JIAB Cc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2C(=O)c2cc3ccccc3oc2=O)cc1 19898597 HIFUOMKWQZPQFK-JOCHJYFZSA-N 467.481 4.098 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2C)cc1C 20008789 WIZDGMHTGFSVHW-QFIPXVFZSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1OC 20040821 GJZIAVQVDCNGGA-SFHVURJKSA-N 484.574 4.140 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2C)=C(C)N=3)cc1 20418768 ZQLIBELLMOEVJE-OGRZUZBBSA-N 495.604 4.191 0 40 JIAB CS(=O)(=O)c1ccc(-c2cccc(NC(=O)C3c4ccccc4Oc4ccccc43)c2)nn1 20946259 XMYVPWYDLRPMTA-UHFFFAOYSA-N 457.511 4.423 0 40 JIAB Cc1cn([C@H]2C=C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O 22067408 MIAKIEAKHPFXJJ-IZZNHLLZSA-N 466.537 4.307 0 40 JIAB in-vitro Cc1ccc2nc(COc3cccc(C(=O)N[C@@H](C)c4ccc(-n5cncn5)cc4)c3)cn2c1 22375329 AYVWCJICLRCZBZ-IBGZPJMESA-N 452.518 4.293 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC 22427906 CDZVGACYSXTVKZ-LJQANCHMSA-N 468.575 4.085 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 23697359 AYQBABVDTHZCBI-JOCHJYFZSA-N 490.069 4.043 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CN1C(=O)NC3(CCCCCC3)C1=O)CC2 23881079 PFHMVTZPHHHQKS-DEOSSOPVSA-N 463.578 4.254 0 40 JIAB O=C(NCc1nc2ccccc2[nH]1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 24980436 OZXKGKHYXAOJNZ-UHFFFAOYSA-N 491.392 4.118 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)N1CCCCC1 26116430 MLCSOBHYIYFOAF-UHFFFAOYSA-N 494.082 4.199 0 40 JIAB Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 28209653 NBRUSCRRFGFACE-JOCHJYFZSA-N 496.972 4.198 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1 29795406 KONXSFTYSSEZCO-NRFANRHFSA-N 450.510 4.256 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1 30759008 AYNSNLKHPKCHOW-IBGZPJMESA-N 469.003 4.027 0 40 JIAB O=S(=O)(Nc1nc2ccccc2n1CCN1CCCCC1)c1ccc(Br)cc1 32501892 IHQHMQBHGHPUSM-UHFFFAOYSA-N 463.401 4.086 0 40 JIAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2F)cc1C 32641067 MUULRENYRODEII-IEBWSBKVSA-N 483.428 4.480 0 40 JIAB COc1cccc(Sc2nc3ccccc3n3c(=O)n(CC(=O)Nc4ccc(C)c(C)c4)nc23)c1 33262576 ZBWBSTQGIQZHTK-UHFFFAOYSA-N 485.569 4.460 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2cccc(Br)c2)C1=O)N1CCCCC1 34898136 CCLAWZXBEOHXSW-AQTBWJFISA-N 474.380 4.289 0 40 JIAB CC(C)C(=O)Nc1ccc2c([C@@H](C(=O)O)N3CCN(c4ccc(Cl)cc4)CC3)c[nH]c2c1 36360040 KZYZLSOLCQZQOK-QFIPXVFZSA-N 454.958 4.364 0 40 JIAB C[C@H](NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1)c1ccc(F)cc1 38753649 OCOPHQGPTIXVEA-NYHFZMIOSA-N 474.941 4.313 0 40 JIAB CCOc1c(Br)cc(C(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)cc1OC 40015921 GUOWUDNSEJFMBE-UHFFFAOYSA-N 462.388 4.169 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c(F)c1 40399503 ZXTPXCNTXZJPNR-CYBMUJFWSA-N 476.295 4.332 0 40 JIAB Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1C 40717924 CKJJXOJDFWKZNK-UHFFFAOYSA-N 452.624 4.125 0 40 JIAB O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)Nc1ccc(Cl)cc1F 49006704 LEFLPWLRSOOICI-UHFFFAOYSA-N 475.952 4.466 0 40 JIAB O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)[C@@H]1C[C@@H]1c1ccc(Br)cc1 60302046 VTHFUOONCMECEK-RTBURBONSA-N 458.352 4.146 0 40 JIAB CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)CC1 62591848 IMTZJRHQUHIEOB-UHFFFAOYSA-N 480.492 4.106 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1cc(F)ccc1Cl 67219455 WEBYSYKFZJCBSG-UHFFFAOYSA-N 499.289 4.298 0 40 JIAB O=C(Cn1nc2c(SCc3ccc(Cl)cc3)nccn2c1=O)Nc1ccccc1C(F)(F)F 67255343 UPADMPGFOWVZDI-UHFFFAOYSA-N 493.898 4.494 0 40 JIAB O=C(Cn1cc(-c2nc(-c3ccc(Br)cc3)no2)ccc1=O)NCc1ccc(Cl)cc1 67289313 POYOHSBBZFIXHK-UHFFFAOYSA-N 499.752 4.298 0 40 JIAB CSc1nc2cc(C)n(CC(=O)Nc3cccc(Br)c3)c2c(=O)n1CC(C)C 67320011 CSQWRUAKWMAAOF-UHFFFAOYSA-N 463.401 4.286 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCn2c(-c3ccc(C)cc3)n[nH]c2=S)CC1 68822570 XMMUKWIXHKOORG-LJQANCHMSA-N 496.656 4.465 0 40 JIAB COc1cc([C@H]2c3c(cc(C)oc3=O)O[C@H]2C(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC 96336021 BXUNMOSEPPQQHC-SIKLNZKXSA-N 471.893 4.159 0 40 JIAB CCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(F)c(F)c4)[C@H]3C2=O)cc1 101240473 MEOVXIPFMQXRAW-ZLNRFVROSA-N 450.441 4.415 0 40 JIAB CSCC[C@H](C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O 101404812 OIDLCJDRZVEWIA-CMKODMSKSA-N 482.631 4.298 0 40 JIAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(-c2nc3cc(N4C(=O)[C@@H]5CC=CC[C@H]5C4=O)ccc3[nH]2)cc1 101755565 ZLERCZIPGDICJV-CIAFKFPVSA-N 492.535 4.141 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102759005 MUUZFFUDOQWBMA-AOHZBQACSA-N 494.931 4.417 0 40 JIAB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)[C@@H](OC(C)=O)C[C@@]32O)C1 118929147 NHHVQEFHQTULER-RWGCAPLASA-N 486.605 4.354 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br 222430326 VZFUAURFYARPSB-QGZVFWFLSA-N 469.379 4.453 0 40 JIAB COc1ccc(CN(C)C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 222854234 GWJQQOHFPUDHIQ-FQEVSTJZSA-N 466.603 4.326 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc(Br)cc1 223079429 KTZIHWBTTFDHPX-GOSISDBHSA-N 461.400 4.470 0 40 JIAB COc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1Cl 223341358 ZUPYCLCBWZJMLQ-AQTBWJFISA-N 456.882 4.368 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)c(C)c1 223757318 YVLJZVHAYJXQLO-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1 224232576 BBWAPWLPIAGKJZ-JOCHJYFZSA-N 491.396 4.309 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(C)cc2)s1 224310906 FOMHSVUWLYKRES-UHFFFAOYSA-N 462.622 4.183 0 40 JIAB CCSc1nnc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)s1 224450189 HDUVBUGBYMINAT-UHFFFAOYSA-N 466.585 4.008 0 40 JIAB O=C(NCc1ccccc1CN1CCCC1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224777879 OHXFTSPYLSBDLV-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB CSc1nnc(NC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)s1 225656048 HEEVISBNKMBQPY-UHFFFAOYSA-N 469.013 4.132 0 40 JIAB CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc3ccccc3C)cc1)[C@@H]2C(=O)O 225749073 PYIXJCZMRZLAOG-BZRIBIQUSA-N 468.575 4.428 0 40 JIAB COC(=O)c1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1C 225825773 ZCXCFXOZIVPXCG-UHFFFAOYSA-N 461.341 4.081 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N1CCc2cc(Br)ccc21 225996171 TWFGIXJLSDXFCM-UHFFFAOYSA-N 485.403 4.229 0 40 JIAB O=C(c1ccccc1Cn1ccnc1)N1CCC[C@]2(C[C@@H](Oc3ccc(Cl)cc3)CO2)C1 257275951 NRROMQXRORBUAJ-RDGATRHJSA-N 451.954 4.428 0 40 JIAB CCn1cc(C(=O)N2CCC[C@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)cn1 257301316 RXYDBQACGCLHDH-VWLOTQADSA-N 473.017 4.260 0 40 JIAB O=C1CO[C@]2(CCCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)CN1c1ccccc1 257314904 UZCAQEOPAMCBBM-SANMLTNESA-N 450.554 4.452 0 40 JIAB C[C@]1(C(=O)N2CCC3(CC2)CC(=O)NC[C@H]3c2ccccc2)CC(c2ccccc2Cl)=NO1 257318665 VOYFGFDKYMGZFH-NBGIEHNGSA-N 465.981 4.136 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)COc1ccccc1F 257337530 YTEJIKJNXWRHDB-CTYGKYNXSA-N 450.554 4.206 0 40 JIAB COc1cc(NC(=O)COc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)c(OC)cc1Cl 408588594 DIGQGMXXSYTZGJ-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCN(CC)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(C)ccc1OC 408592048 NKSOPNNFVKYGKC-UHFFFAOYSA-N 458.502 4.086 0 40 JIAB CCCc1nc(S/C(=C\c2cc(Br)c(O)c(Br)c2)C(=O)O)n[nH]1 408630487 AHPZJGQZYUDNOL-POHAHGRESA-N 463.151 4.206 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408656231 HMLPCMGEKOBGDS-ZECSIRQKSA-N 488.584 4.496 0 40 JIAB CC(=O)c1cccc(NC(=O)CCCC(=O)OCC(=O)Nc2cccc(Cl)c2Cl)c1 408666216 XNIZRWYYGGXWSI-UHFFFAOYSA-N 451.306 4.487 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccccc4C(F)(F)F)cc3)C(=O)[C@H]21 408668517 VATSFHSHQAJKOK-VYOKXSSZSA-N 498.457 4.203 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C 408700554 HUDDEGOKAHQHJH-UHFFFAOYSA-N 471.623 4.294 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(SC)cc3)cc2)cc1 408703911 VVODAPAMVLXHRQ-UHFFFAOYSA-N 470.572 4.273 0 40 JIAB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC(=O)OC 408788974 GUVMIXCZYWAKAG-UQQMVDRBSA-N 476.982 4.453 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)c1cccc(C)c1 409128255 HWHDIHORXLFNQA-SFHVURJKSA-N 451.596 4.445 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2cc(C)ccc2C)C1=O 409359670 NJULIBVZZMUPPL-KEBDBYFISA-N 456.520 4.004 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 409411321 FYJYBJDIRUYUBN-UHFFFAOYSA-N 458.967 4.430 0 40 JIAB COc1ccccc1-c1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n[nH]1 621529574 XXUZRLUUAOJZSD-UHFFFAOYSA-N 490.585 4.278 0 40 JIAB O=C1NCCOCCCCC2(CCN(C(=O)CCOc3cccc(F)c3)CC2)COc2ccccc21 643564011 VDDBMJDADARRGB-UHFFFAOYSA-N 498.595 4.213 0 40 JIAB O=C1CN(Cc2ccccc2)Cc2cc(CCC(=O)NC3CCCC3)ccc2OCCCCCN1 643575452 JSZJZSLMDCBUIO-UHFFFAOYSA-N 477.649 4.359 0 40 JIAB Cc1ccc(C(=O)N2CCC3(CC2)[C@H](C(=O)N2CCC2)c2ccccc2C(=O)N3C(C)C)c(C)c1 1549167334 OBNZLRWEZDIILY-VWLOTQADSA-N 473.617 4.159 0 40 JIAB CNC(=O)c1cc(NC(=O)[C@@H]2CC(=O)N([C@@H](C)C34CC5CC(CC(C5)C3)C4)C2)ccc1Cl 1565524843 QKUZNJAEZQXVHO-CJXSPGLISA-N 458.002 4.092 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)c(OC)c1 669589 QPNSTJPGMNGASZ-AQIZGWBQSA-N 486.618 4.397 0 40 JIAB Cc1c(NC(=O)c2cc(Br)ccc2Br)c(=O)n(-c2ccccc2)n1C 682367 LOQNAODNHWEKBV-UHFFFAOYSA-N 465.145 4.262 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC 882383 FKHBEPHRCJXLCT-UHFFFAOYSA-N 453.564 4.327 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2cccc(OC)c2)C[C@@H]3C(F)(F)F)cc1 884265 JYGZHURTSQZMSV-VQTJNVASSA-N 460.456 4.491 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1 925037 GZDCDZKOKHRZSJ-UHFFFAOYSA-N 498.630 4.373 0 40 JIAB CCOC(=O)c1ccc(NC2=C(Sc3nc(C)cc(C)n3)C(=O)N(Cc3ccccc3)C2=O)cc1 959916 WJWCEBIWRVQCFF-UHFFFAOYSA-N 488.569 4.255 0 40 JIAB Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cc4c5c(oc4c4ccccc34)CCCC5=O)ccc21 1320767 JIUBSTHJQAFLCX-UHFFFAOYSA-N 475.526 4.096 0 40 JIAB COc1cc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(C)cc2)cc(OC)c1 2229653 UNSAWRRSJHQOBS-UHFFFAOYSA-N 461.547 4.386 0 40 JIAB Cc1cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)n1Cc1ccco1 2645759 ABZLIEMBEPQISP-UHFFFAOYSA-N 463.317 4.209 0 40 JIAB aggregator CCOc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc1 2690364 CFVJWEWUQDBPCV-UHFFFAOYSA-N 476.554 4.180 0 40 JIAB COC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cc(OC)c(OC)c(OC)c1 2889684 YWVFICDGPKUMDO-UHFFFAOYSA-N 457.504 4.488 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)OCC(=O)c2ccccc2)cc1 3276203 WOKLFTFXAUMRNO-XMMPIXPASA-N 463.555 4.099 0 40 JIAB O=C(COC(=O)c1cccc(Br)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 3321913 ARUZTBPBFPMESG-UHFFFAOYSA-N 487.272 4.100 0 40 JIAB COC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ccc(OC(F)(F)Cl)cc1)C(F)(F)F 3616928 UCWQPMZLBWGABC-QGZVFWFLSA-N 482.789 4.137 0 40 JIAB CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 4934079 NYATZIDVXFPXKZ-ANAFOTAVSA-N 492.549 4.383 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2cccc(Cl)c2)s1 6135546 PCVSZYJKGOHSOU-UHFFFAOYSA-N 457.972 4.127 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@@H](c4cccs4)[C@H]3C2=O)cc1 8741702 GCEGBVWWMQCHPV-FSSWDIPSSA-N 462.527 4.284 0 40 JIAB CC[C@@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N12)C(=O)NC1CCCC1 8791617 KAZXLFVXZATPTP-PTRBTKKBSA-N 498.627 4.228 0 40 JIAB biogenic COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)Nc2cc(C)on2)cc1 8824917 QOBCWZCFXNIEPO-JLHYYAGUSA-N 458.474 4.039 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N(Cc4ccccc4)C(C)(C)C)C3=O)ccc2c1 8890803 NTYFURBGWSSJMP-MUUNZHRXSA-N 473.573 4.443 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8994952 FVOLIOCMQRRKSA-VWLOTQADSA-N 492.576 4.174 0 40 JIAB CC(C)Cn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2cc(Cl)ccc2c1=O 9125297 YJBLZYYLEIJQET-UHFFFAOYSA-N 487.025 4.273 0 40 JIAB Cc1cccc(-n2c(C)nnc2SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c1 9205689 MGDLRLCKCPTXCR-FQEVSTJZSA-N 450.564 4.111 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc(OC)c1OC 9215716 WTDFCGSGIZRDBX-LJQANCHMSA-N 464.499 4.334 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3nc(C4CC4)sc3n2)cc1 9228287 VQSJZUBCMNBSPX-UHFFFAOYSA-N 484.628 4.430 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1F)CC2 9306605 DOTMKVKEWOHORJ-QHCPKHFHSA-N 477.536 4.161 0 40 JIAB CCOc1ccc2nc(COC(=O)c3cc(OCC)c(OCC)c(OCC)c3)c(C(C)=O)[n+]([O-])c2c1 9307015 CVAPZTDIGDHUAZ-UHFFFAOYSA-N 498.532 4.023 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(SCc3cccnc3)cc2)cc1 9468133 IAPYFIFBCMBNMN-UHFFFAOYSA-N 491.660 4.205 0 40 JIAB O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)N[C@H]1CCCc2ccccc21 9608252 AMFNUEONRSNQQO-QFIPXVFZSA-N 473.960 4.059 0 40 JIAB CCCc1ccc(C(=O)CCC(=O)Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1 9634904 UPNLSUORXZFASE-UHFFFAOYSA-N 472.607 4.424 0 40 JIAB COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C)s2)cc1S(=O)(=O)N1CCCC1 9666604 WDIRVTOSSMQCKQ-UHFFFAOYSA-N 457.577 4.164 0 40 JIAB CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O 9674421 UNRGMQOEDMBTQU-NRFANRHFSA-N 491.617 4.022 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)c(OC)c1 9690126 ZNPSICBPBVEMPT-XMMPIXPASA-N 469.541 4.439 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)N1CCC(c2ccccc2)=N1 9779830 MKAPOMPMUGCTLI-UHFFFAOYSA-N 466.998 4.250 0 40 JIAB CCOc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(OC)cc1 9925266 DNHSZBIWIQKKHB-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(C(C)=O)CC2)cc1Br 10010389 HRXYBIAEZNJCJG-UHFFFAOYSA-N 466.763 4.032 0 40 JIAB O=C(CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3)NC1CCCCC1 10030713 RZRVFPJUWYRAEI-INIZCTEOSA-N 461.653 4.057 0 40 JIAB C[C@@H](SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCCN1CCCCC1 10086876 HQCNNDMUKVOLDQ-QGZVFWFLSA-N 470.664 4.266 0 40 JIAB O=S(=O)(c1ccc2c(c1)CCCN2S(=O)(=O)c1cc(Cl)ccc1Cl)N1CCCCC1 10119363 LTKFQTWXSDWKND-UHFFFAOYSA-N 489.446 4.310 0 40 JIAB COc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1 10119461 VXCSUYFLCCSJRI-UHFFFAOYSA-N 487.375 4.461 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 10144012 OWGGBWZTCRSINB-LJQANCHMSA-N 488.997 4.276 0 40 JIAB Cc1cc(C(=O)Nc2ccccc2C(=O)NC(C)C)ccc1NS(=O)(=O)c1ccccc1 10369151 LHNGCCVPJATAFC-UHFFFAOYSA-N 451.548 4.186 0 40 JIAB CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCN(CC)CC)cc1OC 11614762 DKPWMFMCIWFAOK-XMMPIXPASA-N 464.562 4.396 0 40 JIAB CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NCCc3ccccc3)c2)cc1 12311391 UWLXYFUVUWUMOG-UHFFFAOYSA-N 494.613 4.346 0 40 JIAB CC(C)CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc21 12520301 OUJVTGLTLMSEEH-UHFFFAOYSA-N 460.625 4.064 0 40 JIAB COc1ccc(C(=O)N2C3CCC2CC3)cc1S(=O)(=O)Nc1ccc(Br)cc1 12557239 FDOQTEVRRHDCQM-UHFFFAOYSA-N 465.369 4.026 0 40 JIAB C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 12568763 NVDRXELNATWDDG-LJAQVGFWSA-N 477.520 4.477 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)Cn1cnc3sc(-c4ccccc4)c(C)c3c1=O)OCO2 12750365 IIGADTIKMCVKFM-UHFFFAOYSA-N 461.499 4.003 0 40 JIAB C[C@@H](NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1ccccc1Br 12785906 JOZJMKFZVFPQHH-CYBMUJFWSA-N 460.397 4.367 0 40 JIAB Cc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCOCC1 12796362 BXGSSDHASVCZQI-XMMPIXPASA-N 482.627 4.488 0 40 JIAB O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1ccc(-c2nc3ccccc3s2)cc1 12896301 WBZKQHQJBSBGAG-SANMLTNESA-N 484.537 4.132 0 40 JIAB CS(=O)(=O)c1ccccc1C(=O)Nc1ncc(Cc2ccccc2Br)s1 12908553 XSLWMGZEUSQVRH-UHFFFAOYSA-N 451.367 4.152 0 40 JIAB Cc1nn(-c2ccc(Nc3ccc(NS(=O)(=O)c4ccc(F)cc4F)cc3)nn2)c(C)c1C 13010118 BIBWWHNRDVHHSH-UHFFFAOYSA-N 470.505 4.410 0 40 JIAB COc1ccc(CCN(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1OC 13024986 QMBQZXAWFLDUJW-XMMPIXPASA-N 466.534 4.375 0 40 JIAB C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1c2ccccc2n2c(SCC(=O)NC3CCCCC3)nnc12 13085734 JUAIMEHRMZUSDW-QZTJIDSGSA-N 482.654 4.015 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(CCc3cccs3)C2=O)cc1 13135550 HKJLXMAHVGHALN-NRFANRHFSA-N 467.522 4.305 0 40 JIAB CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 13499305 BPUVHDYMFIXGEP-LADGPHEKSA-N 464.614 4.288 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccccc2Cl)N2CCN(c3ccccc3F)CC2)cc1 13505026 ULOPNANBFYSKNY-VWLOTQADSA-N 492.986 4.434 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@@H](c2ccncc2)c2nnnn2CCc2ccccc2)CC1 13561829 SYWPXYIHXUSWSM-VWLOTQADSA-N 474.012 4.184 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1 13580703 GPYBAVITHSGAGA-LBPRGKRZSA-N 461.342 4.181 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2ccccn2)[C@]12C(=O)Nc1ccc(Br)cc12 13624178 KBNFQJZNLMAHHU-QATBIIFWSA-N 480.337 4.359 0 40 JIAB COC(=O)[C@@H](CC(=O)c1ccc(Br)cc1)c1cc(=O)oc2c(OC)c(OC)ccc12 13685579 YIVZFZJMRVNFOO-INIZCTEOSA-N 475.291 4.102 0 40 JIAB C[C@@H](NC(=O)COc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)cc1 14281575 ZXKFTYJCYHXHEF-QGZVFWFLSA-N 458.967 4.421 0 40 JIAB Cc1c(C(=O)N2CCN([C@@H]3CCc4ccccc4C3)CC2)cnn1-c1nccc(-c2ccccc2F)n1 14953286 RICQQFODQNPJDD-HSZRJFAPSA-N 496.590 4.092 0 40 JIAB O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 15087951 WDMTYZSBIJNIGX-UHFFFAOYSA-N 475.888 4.031 0 40 JIAB COc1ccc([C@H]2CCCN2CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c(OC)c1 15519010 RNSHUWRKYUEDEM-RUZDIDTESA-N 473.573 4.409 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1 15865537 OCNXEAHOVJWVCU-UHFFFAOYSA-N 464.865 4.300 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CSc2ccc(F)cc2)cc1 15883929 HLVCWADNKMDJIN-UHFFFAOYSA-N 470.522 4.104 0 40 JIAB CC(C)(C)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(Br)c2)C1=O 16046428 NPTHJKOAFPCGDD-QHCPKHFHSA-N 472.383 4.043 0 40 JIAB CC(C)c1ccc(-c2nnc(NC(=O)CN3C(=O)N[C@]4(CCCc5ccccc54)C3=O)s2)cc1 16046665 KGUAAODHLLLVBL-VWLOTQADSA-N 475.574 4.051 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(OC)c(Cl)cc1OC 16100421 PSZAGPFWEYPCSI-UHFFFAOYSA-N 450.738 4.319 0 40 JIAB O=c1/c(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2nc([C@H]3COc4ccccc4O3)nn12 16741667 HGVPNPNTLBQWPM-YBCYLVPRSA-N 497.454 4.490 0 40 JIAB COc1cccc(NC(=O)N(Cc2ccc(OC)c(OC)c2)c2nnc3n2CCCCC3)c1 16769872 LHILNPRKZNMBHT-UHFFFAOYSA-N 451.527 4.269 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cc(OC)ccc1OC 19820787 XZAOPOCDATUQBV-IZZNHLLZSA-N 499.567 4.412 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(C(C)C)cc2)cc1 19856184 RMJUTCJJAXZEBI-UHFFFAOYSA-N 480.586 4.359 0 40 JIAB Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1 19924409 VBOZSMNZAIGVFE-UHFFFAOYSA-N 466.559 4.023 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1 20019394 WYJSDBJFNDZESN-GOSISDBHSA-N 470.616 4.143 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c(OC)c1OC 20110523 KQLOKUWZDQIEJB-UHFFFAOYSA-N 490.965 4.097 0 40 JIAB CC1CCN(C(=O)[C@@H](C)[C@@H]2CC[C@@]3(C)CC[C@H](NC(=O)Cc4ccccc4)[C@@H](C)[C@@H]3[C@H]2O)CC1 20466861 NSGSAMGVPWXVNM-PHCNURHLSA-N 468.682 4.432 0 40 JIAB biogenic,in-vitro COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)c1C 21138401 QRSXDJHTFXDRBB-GOSISDBHSA-N 483.908 4.199 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1 22089225 MPYJEDLGFLEGDU-QGZVFWFLSA-N 453.637 4.167 0 40 JIAB COc1cc(NC(=O)CSc2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)cc(OC)c1 22706539 ZYYJGDNXSFNNOL-LEWJYISDSA-N 470.547 4.040 0 40 JIAB COc1c(Br)cc(Cl)cc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1 24103139 RNJJMITXWJRMJO-UHFFFAOYSA-N 459.749 4.039 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cc3c(cc2SC2CCCCC2)n(C)c(=O)n3C)cc1 28049238 WRZTYEHGVQZLPD-UHFFFAOYSA-N 461.609 4.111 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N(CCc1ccccc1)CCc1ccccc1 30547741 QQHVPTAFXHBBHN-UHFFFAOYSA-N 462.615 4.399 0 40 JIAB C[C@H](C(=O)Nc1nc2c(s1)CCCCC2)S(=O)(=O)Cc1cccc(Br)c1 32744076 GZESDTLVAMQVSG-GFCCVEGCSA-N 457.415 4.117 0 40 JIAB O=C(NCc1ccccc1S(=O)(=O)N1CCCCC1)c1cc(Br)ccc1Cl 32885711 ITUNMYCGGBHZCW-UHFFFAOYSA-N 471.804 4.207 0 40 JIAB O=C(c1nn(-c2ccc(F)cc2)c2c1CCC2)N1CCN(Cc2cccc3cccnc23)CC1 32900411 ZCVMTYDQQZBPNW-UHFFFAOYSA-N 455.537 4.006 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nc4ccccc4n3c2=O)cc1 35425229 RSESVRXGGUGTSK-UHFFFAOYSA-N 483.528 4.491 0 40 JIAB COc1ccc([C@H]2[C@H](C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1 40285839 WQLYJIKPRHFECX-FTJBHMTQSA-N 453.542 4.446 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)c1nc(SCc2ccc(C)cc2)ncc1Cl 41156357 ABBVYYBJUBLWIP-IBGZPJMESA-N 455.967 4.245 0 40 JIAB Cn1c(C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)cc(Br)c1Br 48288180 RMDUBSZIRGXFEK-UHFFFAOYSA-N 469.177 4.041 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1 57316354 CVLXRGJKNSPVBM-UHFFFAOYSA-N 482.650 4.297 0 40 JIAB O=C1CSc2ccc(C(=O)Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)cc2N1 57332161 JRCJPGVAZAISMO-UHFFFAOYSA-N 458.587 4.305 0 40 JIAB COc1cc(Br)c(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1OC 62569564 KCWWWENENDHNGI-UHFFFAOYSA-N 480.403 4.063 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC 64762071 NCZBEWFVZFONGQ-UHFFFAOYSA-N 450.516 4.311 0 40 JIAB COc1ccc([C@@H](C)Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)cc1 67261369 UVOJIXDIDPRXIU-MRXNPFEDSA-N 459.531 4.292 0 40 JIAB O=C(c1ccc(OC[C@@H]2CCCO2)cc1)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 69977485 AGBLXHNDHFONPE-UGKGYDQZSA-N 451.498 4.453 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 95346133 JBORHJLCHNCQBK-VJBWXMMDSA-N 464.905 4.495 0 40 JIAB O=C1[C@@H]2C[C@@H](CN2C(=O)c2ccc(C(F)(F)F)cc2)Oc2ccccc2N1Cc1cccnc1 96111659 OQKVKFXHOKEDIL-FPOVZHCZSA-N 467.447 4.309 0 40 JIAB biogenic,in-vitro CSCC[C@H](NC(=O)Cc1c(-c2ccc(Cl)cc2)n[nH]c1C)c1nnc2ccccn12 96117961 NYPYIXWXEOJNNU-SFHVURJKSA-N 454.987 4.234 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(OC)c2)c2cccc(Cl)c2)cc1 113938324 TUQJPHHEYFDHEL-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2Cl)c2ccccc2OC)cc1 165143879 DUZJVHXXVXSNSO-UHFFFAOYSA-N 460.939 4.191 0 40 JIAB Cc1cc(S(=O)(=O)NCCSCc2c(F)cccc2Cl)ccc1N1CCCC1=O 216234290 QZWPKKOQOOHHBH-UHFFFAOYSA-N 456.992 4.126 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 223064941 FUHORBOWYLOGRP-DLBZAZTESA-N 462.974 4.068 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)cc1C(C)C 223358849 CHSBRGOBXRRTND-KRWDZBQOSA-N 464.653 4.492 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 223578941 MFZAPWJTYXNHQP-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB COCc1cccc(NC(=O)CCCN(c2ccc(Br)c(Cl)c2)S(C)(=O)=O)c1 224869543 SDTYNEREISWXDI-UHFFFAOYSA-N 489.819 4.434 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 225166296 BBWYFGLXRWUGHH-ZWKOTPCHSA-N 458.986 4.376 0 40 JIAB C[C@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2 225173209 YZWCMCHPVAVWKY-LJQANCHMSA-N 468.569 4.396 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)s2)ccc1OC 225286028 WQQBSXUKSCOKDF-VXKWHMMOSA-N 468.604 4.222 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccccc1 225521836 WYNVMKWHXNBSSW-JWQCQUIFSA-N 468.586 4.269 0 40 JIAB CC(C)NC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Br)cc1Cl 225693495 DRBMURSCOMPMHF-MRXNPFEDSA-N 481.818 4.466 0 40 JIAB Cc1nccn1-c1ccc(CNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225746015 RDKVJSWIHPPGBM-UHFFFAOYSA-N 490.610 4.084 0 40 JIAB CC[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 225806490 AGXFLYWQQVEQES-HSZRJFAPSA-N 472.607 4.155 0 40 JIAB CN(C)c1ncc(-c2cccc(C(N)=O)c2)c([C@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1 257278147 OBAAFDPLEBMCBT-XMMPIXPASA-N 492.668 4.018 0 40 JIAB O=C1NC2(CCCC2)C(=O)N1CCCC(=O)N1CCC[C@@H]1c1cncc(Cc2cccc(Cl)c2)n1 257300240 RTPHEJXKFBMLPZ-JOCHJYFZSA-N 496.011 4.029 0 40 JIAB Cc1c[nH]c(-c2nccnc2C[C@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257320906 VZEYEAPNLIFTSM-HXUWFJFHSA-N 470.552 4.395 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 408546498 DWINKMVSIPLORB-VQTJNVASSA-N 479.602 4.279 0 40 JIAB O=C(COc1ccc(N2C[C@@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1cccc(Cl)c1 408581893 VBKJKXQNHFBANS-INIZCTEOSA-N 483.977 4.088 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2SC)CC1 408591990 MXQCGXCXKJCEOG-UHFFFAOYSA-N 455.001 4.110 0 40 JIAB COc1cccc(N(CC(=O)NC2CCCCCCC2)S(=O)(=O)c2cc(C)ccc2OC)c1 408611834 RTZKYHXHHAJUEP-UHFFFAOYSA-N 474.623 4.437 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5)C4)cc3C)C(=O)[C@H]2C1 408642392 OLUMUAMDFFERGT-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2ccccc2CC)C1 408647496 UAMKWTYFYYAOAV-KRWDZBQOSA-N 473.367 4.109 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)c3)C(=O)[C@@H]2C1 408668097 QVQYZJQOLVNWJH-VEXUSMLFSA-N 472.541 4.108 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)c1 408670611 XIHPIKOWUTWONU-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB Cc1cccc(NC(SCCOc2ccccc2Cl)=C2C(=O)N(C)C(=O)N(C)C2=O)c1 409372334 YUXVVWHUEVSDHY-UHFFFAOYSA-N 459.955 4.135 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 409376997 DITFVJBDVZOUEX-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB Cc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 409391677 OEHJNCYDQMEJTL-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3nccs3)C2)ccc1Cl 585271386 XGWDDRBLGWPVPP-QHCPKHFHSA-N 464.031 4.015 0 40 JIAB COCc1cccc(C(=O)N2CCC[C@@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)c1 643561505 PNLFVBUFGVOPDQ-NDEPHWFRSA-N 464.606 4.319 0 40 JIAB Cn1ccnc1C(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3cccnc3)C2)CC1 643570927 YYHPGLHMDDLQLK-UHFFFAOYSA-N 487.648 4.345 0 40 JIAB CC(C)C[C@H]1COc2ccccc2C(=O)N(C)CCCCN1C(=O)CN1CCc2ccccc2C1 643583566 BPIQGYZXRXZVEC-VWLOTQADSA-N 477.649 4.233 0 40 JIAB CCO[C@@H]1CN(Cc2ccccc2)C(=O)[C@@]2(CCCN(C(=O)c3cc(-c4ccccc4)no3)C2)C1 2037873538 URUYCGPDODSJAN-FIPFOOKPSA-N 473.573 4.402 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1)NC[C@@H]1CCCO1 716533 CIWBKLKUKVVRKO-SFHVURJKSA-N 455.605 4.255 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccncc4)cs3)cc2)C1 755255 BXXJCUKLNLPABX-HOTGVXAUSA-N 456.593 4.124 0 40 JIAB COc1ccc(NCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)cc1 917865 MFXOUOOHWLVWCW-UHFFFAOYSA-N 466.592 4.290 0 40 JIAB COc1ccc(CCN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3cccc(OC)c3)C2=O)cc1 2103046 HKBBTNWEDFDEJZ-WNJJXGMVSA-N 495.579 4.113 0 40 JIAB biogenic Cc1coc2cc3oc(=O)c(CC(=O)N4CCC(C(=O)O)(c5ccccc5)CC4)c(C)c3cc12 2153649 WQJCRALVZQBOMO-UHFFFAOYSA-N 459.498 4.344 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(NC(C)=O)cc2)cc1 2420202 FCGLWQZEPNBIDC-UHFFFAOYSA-N 463.519 4.141 0 40 JIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C1=O 2619822 ALOKJGJIYYQXCS-VWLOTQADSA-N 492.373 4.122 0 40 JIAB Cc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1S(=O)(=O)N1CCOCC1 3230715 FKIUTSPPRULWPI-UHFFFAOYSA-N 466.584 4.459 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2Cl)cc1S(=O)(=O)N1CCCc2ccccc21 3355549 UNALFACZGXVDJE-UHFFFAOYSA-N 470.978 4.420 0 40 JIAB CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)c2ccccc2)c1 3468494 ILMHZQNRNGTYCO-UHFFFAOYSA-N 461.898 4.344 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nc3cc4c(cc3cc2C)OCO4)sc(C(C)=O)c1C 6195085 ZZMAUSZMZJZGQM-UHFFFAOYSA-N 472.544 4.362 0 40 JIAB O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1 8766562 XMLNSBAXTCUXGB-ICSRJNTNSA-N 465.981 4.360 0 40 JIAB CCCCn1c(SCC(=O)C23CC4CC(CC(C4)C2)C3)nc2cc(S(N)(=O)=O)ccc21 9138208 JKXCQZKQTDFLFS-UHFFFAOYSA-N 461.653 4.361 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2)n1 9168911 QXAIVTHTFFWEHI-VAWYXSNFSA-N 468.604 4.067 0 40 JIAB COc1ccc([C@@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)NCc2ccco2)cc1Cl 9238760 DZUURSLYZVUZJB-PMACEKPBSA-N 481.965 4.276 0 40 JIAB COc1cc(OC)c(-c2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc1OC 9252101 WLIIRZAYOSQILK-UHFFFAOYSA-N 476.920 4.439 0 40 JIAB Cc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1C 9282136 TWXLTGIRYBXORR-UHFFFAOYSA-N 484.387 4.410 0 40 JIAB COc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@H]1c1ccc(F)cc1 9295316 MCPDZIJKYHKBKT-GOTSBHOMSA-N 491.548 4.403 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1 9376081 MBADRPLHEQZRKE-BUHFOSPRSA-N 452.514 4.130 0 40 JIAB O=C(CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 9514314 PXEGDZAHEGDVKD-ZCYQVOJMSA-N 486.959 4.190 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2[C@@H]1c1cccnc1 9602002 SPRHHZWXUTXOEB-XMMPIXPASA-N 498.543 4.294 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccc(C)cc1 9646276 OXZCRFKJDQJFER-UHFFFAOYSA-N 478.979 4.331 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnnn3C3CCCCC3)[C@H](c3ccco3)C2)cc1 9666276 PAQQIUILBOLTDU-FQEVSTJZSA-N 466.567 4.250 0 40 JIAB O=C(NCC(=O)N1CCCC1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccccc1Cl 9678564 COCQLFPIUQKSFR-UHFFFAOYSA-N 473.964 4.152 0 40 JIAB O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1 9738879 NDQRZXPGJNMNHM-UHFFFAOYSA-N 475.998 4.284 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@H]1CCCO1)Nc1ccc2c(c1)OCCCO2 9743182 YWTRXVIHMNLDPH-LJQANCHMSA-N 484.553 4.155 0 40 JIAB O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1SCC(=O)N1CCCC1 9820164 MWHFYSFZGAYZCR-UHFFFAOYSA-N 480.630 4.039 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3OCC)nc3ncccc3c2=O)cc1 9830413 WCJIXSWSEAPPOJ-UHFFFAOYSA-N 476.558 4.309 0 40 JIAB COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)c(C)c3)c(=O)c3ccccc32)cc1 9856971 ITCWIHKGTUKZII-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB Cc1cnc(C(=O)N(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)Cc2ccco2)cn1 9983534 XXQFYNUJBITKRT-UHFFFAOYSA-N 452.820 4.331 0 40 JIAB COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)CCS(=O)(=O)c3ccccc3)nc12 10187683 OXGSTTSRSWGUEN-UHFFFAOYSA-N 497.598 4.106 0 40 JIAB CCOC(=O)c1c(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(=O)[nH]c1C 10213762 JNCPSLGNACRAKQ-UHFFFAOYSA-N 483.390 4.023 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(NS(C)(=O)=O)c3)cc2)cc1C 10331195 SVXUVDJEMNGIJR-UHFFFAOYSA-N 487.603 4.036 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccccc2C(F)(F)F)S(C)(=O)=O)cc1Cl 10433979 MYSSJHFGRKGNEZ-LLVKDONJSA-N 450.866 4.161 0 40 JIAB CCCN(C(=O)CSc1ncnc2scc(-c3ccc(F)cc3)c12)[C@H]1CCS(=O)(=O)C1 12768700 MBMTUNVRRAKLPE-INIZCTEOSA-N 479.624 4.015 0 40 JIAB O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccccc1C(=O)c1cccs1 12787910 FJYHWZVNNDUGEA-UHFFFAOYSA-N 450.541 4.284 0 40 JIAB COc1ccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)Nc4cccc(OC)c4)cc32)cc1 12875455 HOSDGUIZVROWLJ-UHFFFAOYSA-N 474.513 4.343 0 40 JIAB O=C(c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 13004650 ZUSQABQASMSSET-UHFFFAOYSA-N 467.296 4.159 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CCN(c2cccc(OC)c2)CC1 13117894 XCQDPJDXDCTEAE-UHFFFAOYSA-N 485.631 4.423 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)c1 13131140 LUOFHHKBPHOEJL-UHFFFAOYSA-N 489.557 4.434 0 40 JIAB CCOc1ccc([C@H](c2nnnn2C2CCCC2)N2CCN(c3ccccc3F)CC2)cc1 13503896 CJYLIEITEHDWAM-XMMPIXPASA-N 450.562 4.238 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1cccnc1 13506538 XUVOWWRGZHZFCU-RUZDIDTESA-N 490.629 4.405 0 40 JIAB Cc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1 13678469 XVPVEUOFYYNBNZ-DHZHZOJOSA-N 475.614 4.267 0 40 JIAB COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@]1(O)c1ccccc1 13739110 HXSJLWRKXXNZLF-PKTZIBPZSA-N 453.336 4.242 0 40 JIAB Cc1cccc2cc(CN(Cc3ccccc3)Cc3nnnn3Cc3ccccc3)c(O)nc12 13831557 KSSNIRGMBCQTQF-UHFFFAOYSA-N 450.546 4.486 0 40 JIAB CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1nc2c(C)cccc2s1 13956412 OLJPRVCONYMVGG-UHFFFAOYSA-N 484.582 4.267 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 14426173 MOHVTOHKMSIWPO-IBGZPJMESA-N 455.363 4.378 0 40 JIAB CSc1nc2nc(C)c(CCC(=O)N(Cc3nnc(-c4ccc(Cl)cc4)o3)C3CC3)c(C)n2n1 14633593 DMDSCDNCSDXHQL-UHFFFAOYSA-N 498.012 4.290 0 40 JIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)[C@@H]2CC=CCC2)cc1 14818930 CPUDDMQTPKLXAT-LJQANCHMSA-N 486.590 4.193 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 16840864 ZJNPWAXWECJKNG-UHFFFAOYSA-N 469.364 4.422 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nccn3nc(-c4ccccc4OC)cc23)cc1 16842080 FMTVYUNZBAYBKX-UHFFFAOYSA-N 462.531 4.312 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2 17191179 IEIDEPUTNQWRKK-UHFFFAOYSA-N 456.951 4.499 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4[nH]3)c2)C1 18255315 JHIMBLMIOZTAPS-PMAPCBKXSA-N 466.607 4.207 0 40 JIAB Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19220830 CSKVXCBCWYYMPF-AREMUKBSSA-N 483.620 4.240 0 40 JIAB CCN(c1ccc(OCC(=O)N2CCc3ccccc3C2)cc1)S(=O)(=O)c1ccc(C)cc1 19938047 MGVZQRJWYZBWQI-UHFFFAOYSA-N 464.587 4.174 0 40 JIAB CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(C)ccc2OC)cc1 20006941 XZGIKJDJUJIKND-JOCHJYFZSA-N 452.576 4.094 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(OC)c(OC)c2)c2ccc(C)cc2)cc1 20108619 NCDFKSQDAHGXRG-LJQANCHMSA-N 498.601 4.094 0 40 JIAB COc1cc(C(=O)COC(=O)[C@H]2CCCC[C@H]2C(=O)N2CCc3ccccc32)ccc1OC(F)F 21228359 SEWBQEKKIOEIMI-MOPGFXCFSA-N 487.499 4.418 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)[C@@H](C)Oc3cccc(C)c3)cc(=O)n21 21797382 CYJGVBAJGINNJO-GOSISDBHSA-N 477.590 4.308 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1OC 22428163 YLEAJNLGEJNGFW-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cc(Br)ccc1OC(F)F 25328973 SWXIHMMGENMSBW-MRXNPFEDSA-N 460.271 4.021 0 40 JIAB C[C@H]1CN(C(=O)C2CCN(C(=O)c3cc(-c4ccco4)n(-c4ccc(Cl)cc4)n3)CC2)C[C@@H](C)O1 27177726 AYDBPZBHPNLHFX-HDICACEKSA-N 496.995 4.274 0 40 JIAB COC(=O)c1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1 28610639 XSNSPSSXLDUZQI-UHFFFAOYSA-N 458.470 4.063 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)cc2)CC1 30829699 IFSCPDYFKOLPQN-UHFFFAOYSA-N 482.993 4.395 0 40 JIAB Cc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1 30861433 KLTDAGSNDABRSM-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB Cc1cc(S(=O)(=O)[C@@H](CNC(=O)c2ccccc2Br)c2cccnc2)ccc1F 31773850 XPHVHYZUJCSUOJ-FQEVSTJZSA-N 477.355 4.237 0 40 JIAB C[C@H](C(=O)Nc1ccc(OC(F)(F)F)cc1)n1nnc(-c2ccc(Br)cc2)n1 32572446 SJYJJMJMNLYYSF-SNVBAGLBSA-N 456.222 4.201 0 40 JIAB Cc1cccc(C)c1NC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1 32640122 IGFPOWVCGCFUFY-ROUUACIJSA-N 498.457 4.324 0 40 JIAB Cc1ccc(CSC2=N[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2F)cc1C 32641065 MUULRENYRODEII-MJGOQNOKSA-N 483.428 4.480 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cccn2-c2ccc(F)cc2)C1=O)N1CCc2ccccc2C1 33371331 XHQXCPOPFGGGSU-HMAPJEAMSA-N 461.518 4.238 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 33396911 RAMKVLZESMZPIP-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB Cc1nc2c(C(=O)N3CCc4ccccc4C3)nc(-c3cccs3)cc2n1[C@H]1CCS(=O)(=O)C1 35682966 QDRFELITSXTSQY-IBGZPJMESA-N 492.626 4.026 0 40 JIAB C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)c1 36389731 FSHMBXJGXGVUDC-QUCCMNQESA-N 466.607 4.146 0 40 JIAB COc1ccc(-c2cc3c4nnc(SCC(=O)NCc5ccccc5Cl)n4ccn3n2)cc1 38487033 ZVGPOCOSCKJUFC-UHFFFAOYSA-N 478.965 4.115 0 40 JIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)C1 38752838 MVHIIRDQRXWEMV-ROUUACIJSA-N 464.031 4.239 0 40 JIAB CCc1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2C(=O)OC)c(-c2cccc(Cl)c2)n1 57527846 KTEXRVMEELQHSD-UHFFFAOYSA-N 460.317 4.205 0 40 JIAB CCOC(=O)c1ccn(-c2ccc(NC(=O)/C=C/c3cccc(OC)c3OC(F)F)cc2)n1 58014469 YVXZIXJIVUUYEN-KPKJPENVSA-N 457.433 4.311 0 40 JIAB CCOC(=O)COc1cccc(NC(=O)[C@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc(F)cc2)c1 58166122 JBLCGVACXNLYHO-OFAXGOBFSA-N 468.525 4.180 0 40 JIAB CCc1c(C(=O)N2CCN(Cc3cn4cc(Cl)ccc4n3)CC2)cnn1-c1ccc(C)cc1 62581388 KWUSVHFBWZEVGL-UHFFFAOYSA-N 462.985 4.002 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(C)cc4Cl)nc23)c(C)c1 65151023 KNTXXFMBLRDDNW-UHFFFAOYSA-N 453.955 4.260 0 40 JIAB CCOc1ccccc1N1CCN(c2nccn3nc(-c4ccc(OC)c(OC)c4)cc23)CC1 67285349 OEPXZGKKHZFAKR-UHFFFAOYSA-N 459.550 4.139 0 40 JIAB O=C(CSCC(=O)c1ccc(Cl)cc1)NC[C@@H](c1ccccc1Cl)N1CCOCC1 84501635 BYCJPHCNLBPNFR-FQEVSTJZSA-N 467.418 4.099 0 40 JIAB Cc1nc(Cn2cnc(-c3nc(C(=O)NCc4cc(F)cc(F)c4)c4ccccn34)c2)cs1 96037962 BRPFIZPDDJLJAO-UHFFFAOYSA-N 464.501 4.219 0 40 JIAB COC(=O)C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96116047 TUJUSBIXUUGVQK-KRWDZBQOSA-N 483.476 4.408 0 40 JIAB biogenic CCOC(=O)c1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 108070030 KRPPYCUTDRCDBT-UHFFFAOYSA-N 479.769 4.228 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc12 222583321 GZNSLOHYRUPTMI-UHFFFAOYSA-N 488.871 4.207 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc4c(c3)CCCC4)CC2)c1 222964029 JTTDJNSKHNOOGG-FQEVSTJZSA-N 454.636 4.293 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2 223961228 XNWAAIZPVFSUTH-HNNXBMFYSA-N 465.377 4.251 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 224188366 XXYVWWVUWNXXKJ-VWLOTQADSA-N 489.616 4.237 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1 224715100 CPAQJOLGQMSHOQ-UHFFFAOYSA-N 472.529 4.009 0 40 JIAB CSc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1NC(=O)C(C)C 224763204 IZWHTSQVPDAVLO-UHFFFAOYSA-N 461.609 4.239 0 40 JIAB COc1ccc2c(c1)[C@H](NC(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O)CC(C)(C)O2 224913997 AZDZENGKOZGIAX-OAQYLSRUSA-N 474.623 4.277 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)CN(c3ccccc3Cl)S(=O)(=O)c3ccccc3)ccc21 225024064 HYYQOGSFDUJGIO-UHFFFAOYSA-N 487.990 4.087 0 40 JIAB CC(C)n1ccc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)cc2)c1 225386726 YFQUVXJMRYGHIE-SFTDATJTSA-N 455.609 4.013 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)S(C)(=O)=O)c1 225602262 YTGQYKIERMWFJV-AWEZNQCLSA-N 465.000 4.269 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1 225923934 PJHIHXWDWAQTRI-OAQYLSRUSA-N 472.607 4.300 0 40 JIAB O=C1C[C@H](N2Cc3[nH]c4ccccc4c3[C@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2 253561477 CDLAIBZIIHKBAT-URXFXBBRSA-N 479.536 4.219 0 40 JIAB COc1ccccc1C(=O)N1CCO[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257260569 LDKQJSYZYIABCX-AREMUKBSSA-N 486.996 4.041 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2C[C@H]2CCCO2)cc1NC(C)=O 260852648 VQGBQECTHLHHIW-UKDVSSAZSA-N 491.617 4.206 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)nnc1-c1cc(Br)ccc1O 408541695 FDTLXLGAXKZYHT-UHFFFAOYSA-N 497.758 4.033 0 40 JIAB Cc1ccc(-c2ccc(CCC(=O)O)n2NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 408562059 MOAFCQDCKVKNAL-UHFFFAOYSA-N 460.317 4.496 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NC1CCCCCCC1 408583351 HTCREBONXCSPJD-UHFFFAOYSA-N 465.015 4.426 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC1 408611307 VULCITQANNGQTE-UHFFFAOYSA-N 457.379 4.432 0 40 JIAB CC(C)NC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 408612886 ZMFXOVKJXOPTDM-GFCCVEGCSA-N 464.893 4.452 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N[C@H](C)c3ccccc3)C2)cc1Cl 408626730 WFBNLTBTVNBQDU-AEFFLSMTSA-N 450.988 4.017 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408640580 JLKFVIWNTFWVEN-JOCHJYFZSA-N 470.525 4.280 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408658687 KACNCNWBTSUQHE-AUKDSKBCSA-N 488.584 4.496 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)Nc1ccccc1C(F)(F)F 408670266 WZZUCPCIKMPCFO-BMHXQBNDSA-N 486.446 4.036 0 40 JIAB COc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCc1ccc(C)cc1 408896842 UENIMYVFZUDVDA-SXGWCWSVSA-N 480.327 4.326 0 40 JIAB Cn1c(=O)c2c(-c3ccc(CCc4ccccc4)cc3)c3c(nc2n(C)c1=O)-c1ccccc1[C@@H]3O 408987708 QWUQUKBLWFPEDA-MHZLTWQESA-N 475.548 4.147 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3ccc(C)cc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409057323 KLNSRVPHFHMIBW-XQJDIBTISA-O 483.375 4.327 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC)c(OC)c3)C2=O)cc1 409106283 QXVCCLOMAGTNFQ-DEDYPNTBSA-N 456.520 4.168 0 40 JIAB CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1[C@@H](C)NC(=O)c1cccc(C)c1 409128572 PRWCDNGTRLDBNH-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)Nc1ccc(Br)cc1 409380443 DMYMDPBUQOTDID-MFOYZWKCSA-N 485.315 4.231 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N[C@H](c3ccccc3)c3ccc4nc(C(F)(F)F)[nH]c4c3)n2)cc1 641922731 RGSJBFUDRNSGGN-JOCHJYFZSA-N 491.477 4.449 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3cccc(C)c3)n2CC)c1 687570 WGODFIISTNQUCP-UHFFFAOYSA-N 454.552 4.093 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3)cc2c1 923107 ZKRLCBVXZYMKNA-UHFFFAOYSA-N 492.553 4.047 0 40 JIAB COc1ccc(Br)cc1[C@H]1C(C(=O)OCc2ccccc2)=C(C)Nc2ncnn21 936452 ZDTLREXXLWTOIE-IBGZPJMESA-N 455.312 4.082 0 40 JIAB COc1ccc(-c2nsc3c(N4CCN(C(=O)c5cccc(Cl)c5)CC4)ncnc23)cc1 1370803 PWMKKMTZDNJSPL-UHFFFAOYSA-N 465.966 4.378 0 40 JIAB Cc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccccc3)n2C)cc1 2354127 VCJMVKKGAADSCN-UHFFFAOYSA-N 471.586 4.451 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C 2644625 SMXDYHNHMSPPHN-INIZCTEOSA-N 488.569 4.375 0 40 JIAB COc1cc2c(cc1NC(=O)CN1C(=O)N[C@]3(CCCc4ccccc43)C1=O)oc1ccccc12 2657697 PFHPDPDLZOJVRP-MHZLTWQESA-N 469.497 4.317 0 40 JIAB Nn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O 2661647 HKLIITOCVGNPNT-LJQANCHMSA-N 462.600 4.125 0 40 JIAB COc1ccc(C(=O)c2cn(Cc3ccccc3)c3cc4c(cc3c2=O)OCCO4)cc1OC 2691617 YAJUAGVOFVWYIV-UHFFFAOYSA-N 457.482 4.069 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(OC)cc3)c2)cc1 3294719 PLSKZEUCLSUBDU-SFHVURJKSA-N 496.585 4.267 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)sc2c1CC[C@H](C)C2 3340315 CHUFQFDTMGWECA-HNNXBMFYSA-N 475.611 4.023 0 40 JIAB COc1ccccc1-c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccccc2)n(C)n1 8635439 JBTZUHWYJUNGCO-DWLFOUALSA-N 461.635 4.260 0 40 JIAB biogenic,in-vitro C[C@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCCO3)C1=O 8645002 VWBDIXOXJWOMKD-HSZRJFAPSA-N 467.319 4.341 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(Br)c2)c1 8718363 WZCOBSIPJDXXNZ-UHFFFAOYSA-N 497.392 4.059 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1 8828679 RAZUXTHZWVLBHD-QGZVFWFLSA-N 499.643 4.164 0 40 JIAB CC(C)N(Cc1ccccc1)C(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 8966163 QSWVZGUOWCBFFT-UHFFFAOYSA-N 475.976 4.302 0 40 JIAB C[C@H](C(=O)Nc1ccc2c(c1)OCCO2)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 9057105 BOZKBJHMBWPQNU-QGZVFWFLSA-N 468.531 4.043 0 40 JIAB CCCCN1C(=O)N[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)Nc2ccccc2OC)=C1C 9218958 WCACRMFGALIXKC-JOCHJYFZSA-N 451.523 4.261 0 40 JIAB O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2 9266355 FLFFGRQYFWFPNY-UHFFFAOYSA-N 491.595 4.326 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1 9335336 UZESNWPTHMIXQV-UHFFFAOYSA-N 452.561 4.119 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(C)cc3)scc12 9381661 QRXHEWQFANPKSS-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Oc1ccccc1)[C@H]1COc2ccccc2O1 9396728 KUWCJSKLFXLQAB-RUZDIDTESA-N 494.569 4.432 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1F 9426765 LOSZVMVIRGOHKQ-UHFFFAOYSA-N 461.950 4.311 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@H]3C)c2)cc1 9469875 HYMJEGSOCPOBDZ-GOSISDBHSA-N 459.612 4.357 0 40 JIAB CN1CCN(c2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)nn2)CC1 9714670 YIQFOGZOUSLRHP-UHFFFAOYSA-N 485.613 4.363 0 40 JIAB Cc1cccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCN(c3ccccn3)CC2)c1 9847463 CVMHVEUBPCXHKW-UHFFFAOYSA-N 484.629 4.002 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(F)cc1 9856851 HRGKGDVDOJQOMT-UHFFFAOYSA-N 478.545 4.483 0 40 JIAB O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 9952828 ZPKJGEXTUDDGOI-UHFFFAOYSA-N 497.573 4.376 0 40 JIAB CC(=O)NCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c5ccccc5nn4c3C)n2)o1 10825810 UAAVNDHQKWJRGJ-UHFFFAOYSA-N 488.573 4.423 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N(Cc1ccccc1)Cc1ccco1 10839006 AODHOKITNRGYMM-UHFFFAOYSA-N 485.631 4.170 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C(=O)N1CCCc2ccccc21 11500813 LFNISMQXAAHIQW-LJQANCHMSA-N 478.570 4.036 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 12417870 MJNZDUOWMCLCPD-UHFFFAOYSA-N 472.570 4.435 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)cc2)cc1 12552151 NVZYJMKVTPTICG-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB COc1ccc(CNC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)cn1 12563141 NHCOSQBIQPQSPO-UHFFFAOYSA-N 487.581 4.416 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CNC[C@H](c1cccs1)c1c[nH]c2ccccc12 12690117 GBZZSTZJKDGCEJ-AVRDEDQJSA-N 468.648 4.324 0 40 JIAB Cc1nn(C)c2nc(C(C)C)cc(C(=O)Nn3cnc4scc(-c5cccs5)c4c3=O)c12 12768450 PQASBDBGLANPHU-UHFFFAOYSA-N 464.576 4.284 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3 12815914 WGIJLKSCPFDRCI-UHFFFAOYSA-N 452.624 4.265 0 40 JIAB CCn1c(=O)n(CCC(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c2ccccc21 12892850 UMDYJEXIOVCJTM-UHFFFAOYSA-N 458.349 4.403 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccncc2)c(C)c1 13031204 MTXYLWPCIKFGOP-MHZLTWQESA-N 484.604 4.380 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccs1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13032573 VZFSORXNEZXYSP-JOCHJYFZSA-N 465.579 4.161 0 40 JIAB Cc1ccc(-c2nnc(CCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)o2)cc1 13117084 KLIHQYXQTQRGIB-UHFFFAOYSA-N 468.579 4.181 0 40 JIAB CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1 13370278 GEZSUHMEOZBCRW-UHFFFAOYSA-N 460.625 4.217 0 40 JIAB COc1ccc2cc(CN(C[C@@H]3CCCO3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1 13498722 ZBFSQKYNNKNOPS-UPVQGACJSA-N 480.613 4.017 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508692 NWUVMGOWZGURRU-HHHXNRCGSA-N 485.588 4.092 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(I)cc1 13894333 GUWPEZQIJNFBQA-HSZRJFAPSA-N 483.305 4.299 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 14022219 WNZQEVVRADHAGN-UHFFFAOYSA-N 498.513 4.316 0 40 JIAB COc1ccc(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)cc1OC 16959968 WGPBITLAHGRMAV-UHFFFAOYSA-N 486.600 4.253 0 40 JIAB O=C(NCc1ccccc1Cl)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 17177685 PKQNNBNNCJTVSM-LJQANCHMSA-N 497.425 4.003 0 40 JIAB O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 18117231 PKVQTBLWBOLMNX-HSALFYBXSA-N 463.965 4.245 0 40 JIAB COc1ccc(CN(C)Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)c(OC)c1OC 19530024 YWZJXYGOZQVCKE-UHFFFAOYSA-N 451.548 4.309 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(OC)c1 20005676 ZIEJBAMZONFOPA-QHCPKHFHSA-N 496.629 4.357 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N[C@@H](C)c3ccc(C)cc3)cc2)cc1OC 20045160 KNCLLNGZPGYQLC-SFHVURJKSA-N 468.575 4.328 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1OC 20455001 MMUIQBQDPVVBKM-HNNXBMFYSA-N 460.577 4.081 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(CN(c3cccc(C)c3)S(C)(=O)=O)cc2)cc1OC 20492096 VOLCUIQCVAWSEV-UHFFFAOYSA-N 482.602 4.251 0 40 JIAB O=c1cc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)c2ccc(O)cc2o1 20869350 CSTXPBVUCUNIDN-UHFFFAOYSA-N 499.570 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1Cl 22269538 CFXRDCJTIHTLNI-OAQYLSRUSA-N 476.957 4.406 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3)cc2)S(=O)(=O)c2ccccc2)c(C)c1 22427968 GVOSUCYARDFASB-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB CCOc1cc(OCC)cc(C(=O)N(Cc2ccc(OCC(N)=O)c(OC)c2)C2CCCCC2)c1 22741939 VAAPJOBGTWGXLC-UHFFFAOYSA-N 484.593 4.332 0 40 JIAB COc1ccc(CCS(=O)(=O)NC[C@H](c2ccsc2)N2CCc3ccccc3C2)cc1 22767584 HVWLQGGHVIWWGG-XMMPIXPASA-N 456.633 4.018 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)cc1C 30848572 LZOCLJUSCPBPIQ-UHFFFAOYSA-N 465.413 4.246 0 40 JIAB CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)c(C)c1 32623895 PLXHQOYRCWJVSE-UHFFFAOYSA-N 458.923 4.143 0 40 JIAB CCOc1cc(C(=O)N2CCC[C@@H](c3nnc4n3CCCCC4)C2)cc(OCC)c1OCC 32760536 XTHPLRWVXVPZFZ-GOSISDBHSA-N 456.587 4.220 0 40 JIAB NC(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)ccc1F 33063277 RPTWCMMXBDXYJY-UHFFFAOYSA-N 482.320 4.285 0 40 JIAB C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 33535833 JTBRRYMVWQMFME-HNNXBMFYSA-N 463.538 4.329 0 40 JIAB COc1cc2c(cc1-c1nnc(SCC(=O)c3c[nH]c4ccccc34)n1C)OCCCO2 35453968 AMERNZULVWHLNJ-UHFFFAOYSA-N 450.520 4.108 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccc(-n2ccnc2C)cc1)S(C)(=O)=O 38756391 RDFXYQZLCCNGQN-UHFFFAOYSA-N 475.014 4.005 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(-c3nn(C)c(=O)c4c3CCCC4)ccc2C)cc1Cl 46027364 OFHOTLLXQAGIAY-UHFFFAOYSA-N 473.982 4.097 0 40 JIAB CCn1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(Br)cc3F)c2c1=O 48989607 YJGIDPRKCCTJDR-UHFFFAOYSA-N 469.314 4.425 0 40 JIAB Nn1c(SCc2nn(-c3ccccc3)c3c2CCC3)nnc1-c1ccc(OC(F)F)cc1 58157355 YZQDTGIQIAQHFM-UHFFFAOYSA-N 454.506 4.227 0 40 JIAB O=C1NC2(CCCCC2)C(=O)N1CCC(=O)N1CCCC[C@H]1c1ccc(C(F)(F)F)cc1 58308617 KFJJTVVEDHAXQQ-SFHVURJKSA-N 451.489 4.404 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1 64986148 KYKZWAQDRWDINR-QHCPKHFHSA-N 470.978 4.230 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(C)ccc2C)cc1OC 67217058 LMDGWKVDPMEOTP-UHFFFAOYSA-N 495.626 4.490 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4ccc(Cl)cc4)no3)cccn2c1=O)Nc1ccc(F)c(Cl)c1 67218963 WDGWBJZNESVBMI-UHFFFAOYSA-N 499.289 4.298 0 40 JIAB Cc1cc(NC(=O)Cn2cnc3nc(N(C)Cc4ccccc4)sc3c2=O)ccc1Br 67225838 ZDLYPJRZYNBLDS-UHFFFAOYSA-N 498.406 4.199 0 40 JIAB COc1cccc2cc(C(=O)NC[C@@H]3CCCO3)/c(=N/c3ccc(OC(F)(F)F)cc3)oc12 67294016 BLXOGZGMOBGPHO-BXLNZEQQSA-N 462.424 4.481 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)c1nnn(CC(=O)Nc2ccccc2Br)c1C 67322379 OYGBRAJKDJAHOV-UHFFFAOYSA-N 462.735 4.202 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3c(-c4ccccc4)noc3C)C2=O)cc1 96551181 PXHXCXWSVFFJKI-XMHGGMMESA-N 463.515 4.125 0 40 JIAB NC(=S)/C(=C/c1ccccc1O)C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl 96865455 KDEHBNJYOYLOMV-WZUFQYTHSA-N 459.738 4.204 0 40 JIAB O=c1c2ccccc2ncn1C[C@H]1CC[C@H](C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 101700080 LKUKCKVWXUAJGR-BGYRXZFFSA-N 480.008 4.367 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 216254125 NVWIJZJUPQOSJX-HXUWFJFHSA-N 452.532 4.189 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 223094828 WZPWNJVSLFQTFJ-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB CCOC(=O)CN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(Br)c1 223663130 OWDFATIGVJIOIX-SFTDATJTSA-N 485.407 4.170 0 40 JIAB O=C(NCc1cccc(C(F)(F)F)c1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1 224188509 LKVZDURSGFQSGA-KRWDZBQOSA-N 474.932 4.217 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(OC)c(C)c1 224545950 VPDMWUPUJMOIHY-OAQYLSRUSA-N 465.015 4.325 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2CN2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1 224767507 YVNURGAASHXNRB-UHFFFAOYSA-N 495.620 4.242 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(OC)cc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224799221 XYTYFAIGONSTRU-UHFFFAOYSA-N 486.565 4.129 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1 225370618 ZYZDKYLKSSNORS-GOSISDBHSA-N 485.581 4.138 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(-c3ccccc3)c2)cc1 225411906 AQJFUEZYSMILHT-BJKOFHAPSA-N 489.626 4.421 0 40 JIAB S=C(NCC1(c2cccc(Cl)c2)CCCC1)Nc1nc(Cl)cc(N2CCOCC2)n1 225981727 ADLBMPQNKSYIMT-UHFFFAOYSA-N 466.438 4.418 0 40 JIAB COc1ccc(CN(C)C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 226031197 LMQJFYORCMDVJD-UHFFFAOYSA-N 466.603 4.162 0 40 JIAB C[C@H]1Cc2cc(Br)ccc2N1C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 226043149 IYDPQKSRSIBZOA-HNNXBMFYSA-N 473.392 4.201 0 40 JIAB Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)n1 257220741 DLYSAHRNEOFTCW-FQEVSTJZSA-N 459.941 4.327 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H]2c2cccc(-c3cncn3C)n2)cn1 257267153 MGDVFWPWRJPRAC-XMMPIXPASA-N 453.546 4.454 0 40 JIAB C[C@]1(O)CCN(CC(=O)Nc2nc(-c3ccc(F)cc3)cs2)C[C@@H]1Oc1cccc(Cl)c1 257279851 OILLJIHSOHKHDD-REWPJTCUSA-N 475.973 4.445 0 40 JIAB CC(C)(NC(=O)COc1ccccc1)C(=O)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1 257301878 SAJICMWWBVLJHT-JOCHJYFZSA-N 478.980 4.434 0 40 JIAB CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccc(-c4ccccc4)o3)cc2)CC1 408576991 ZIIWWDKCUCXPPK-WYMLVPIESA-N 474.586 4.142 0 40 JIAB COc1cccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)n(NC(=O)C(=O)NCC(C)C)c12 408606086 LMRNSXGBPLNWJQ-UHFFFAOYSA-N 477.348 4.051 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12 408636227 MEWJNYDEUFNYQB-UHFFFAOYSA-N 458.470 4.232 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccccc5Cl)C4)cc3C)C(=O)[C@@H]2C1 408650872 BUDUDHPSCORNPB-YSIASYRMSA-N 492.959 4.453 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c(C)c3)CC2=O)cc1 408668966 RNBWPAFFECBRBG-MMEPBXMFSA-N 486.568 4.051 0 40 JIAB CCCOC(=O)c1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 408731867 QFJJWGZIQRZKBI-BOPFTXTBSA-N 461.255 4.203 0 40 JIAB Cc1cccc(C)c1OCC(=O)NCc1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 409055764 AZXGDAKKUIYSKM-UHFFFAOYSA-N 489.601 4.011 0 40 JIAB Cc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409059084 OWVBHVBNAFCFEI-MYPDDRRYSA-O 453.349 4.318 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1 409135412 QLTCCHFQVQXYSH-GOSISDBHSA-N 451.596 4.445 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 409151132 GJLUZBCRZOWFPL-FQEVSTJZSA-N 455.559 4.295 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(CNC(=O)NCC3(c4ccccc4)CCOCC3)c2)cc1 503033920 YDRAMDSQXAUHJB-UHFFFAOYSA-N 471.601 4.473 0 40 JIAB COc1cc(CNC(=O)c2cc(Cl)ccc2Oc2ccc(F)cc2)ccc1OCC(N)=O 518698432 ROFRTXAQAYAHAS-UHFFFAOYSA-N 458.873 4.074 0 40 JIAB COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccccc6)coc5c43)c(=O)n(C)c2c1 524729617 ALNAHWLPJJYCGF-SFHVURJKSA-N 495.487 4.467 0 40 JIAB biogenic COC1(COc2cccc(Cl)c2)CCN(Cc2ccc(OCCCNC(C)=O)cc2)CC1 585280778 SLNHBGOVQTXOIH-UHFFFAOYSA-N 461.002 4.305 0 40 JIAB Cc1cc([C@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(C)c1OCc1ccccn1 614380636 AQZTVSDIAFFRPK-DEOSSOPVSA-N 470.533 4.285 0 40 JIAB CC(=O)N1CCCN(C(C)C)CCN(C(=O)Cn2ccc(C(F)(F)F)n2)Cc2ccc(Cl)cc21 643565039 ACZQTMWRCHLWRH-UHFFFAOYSA-N 499.965 4.051 0 40 JIAB CC(C)C(=O)N1CCCCCCCNCc2cc(C(=O)NCC[C@@H]3CCCN(C)C3)ccc21 643584161 VRQDVUAOIGUDTO-QFIPXVFZSA-N 456.675 4.191 0 40 JIAB Cc1ccc(C)c(Sc2ccc(NC(=O)CN3CC[C@@H](c4cc(O)nc(O)n4)C3)cc2)c1 1171666883 RJKAALQYHZLVJG-QGZVFWFLSA-N 450.564 4.084 0 40 JIAB C[C@](O)(C1CCN(c2nnc(CC3CCCC3)n2CCc2ccc(O)cc2)CC1)C(F)(F)F 1692807074 SUAZTCFDAIZRCC-QHCPKHFHSA-N 466.548 4.489 0 40 JIAB CC(=O)c1ccc(NS(=O)(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C(C)=O)cc3)c2)cc1 645233 HJRDUSCVJFJNTD-UHFFFAOYSA-N 486.571 4.002 0 40 JIAB CCOC(=O)c1c(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)sc2c1CCC2 678683 SFFDQFXTANJRCQ-UHFFFAOYSA-N 483.409 4.311 0 40 JIAB Cc1cc(C)cc(NC(=O)c2c(C(=O)Nc3ccc(F)cc3)sc3nc(C)cc(=O)n23)c1 1785961 DDZGVQLBLLHCCU-UHFFFAOYSA-N 450.495 4.325 0 40 JIAB Cc1c(O[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3 2097294 FOLPMQBRYIKEMW-MWTRTKDXSA-N 488.540 4.041 0 40 JIAB biogenic COc1cc([C@H](O)[P@@](=O)(OCCC(C)C)c2ccc(N(C)C)cc2)cc(OC)c1OC 2106868 LOMUWQZWYSXTKI-IPBJYNAHSA-N 451.500 4.436 0 40 JIAB CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1NC(=O)Nc1ccc(Cl)cc1 2181054 CEAMOGGESKFESA-UHFFFAOYSA-N 466.972 4.159 0 40 JIAB Cc1ccccc1-n1nc2c(c1NC(=O)c1c(-c3ccccc3Cl)noc1C)CS(=O)(=O)C2 3008508 HFHWPRHFZBZWHW-UHFFFAOYSA-N 482.949 4.478 0 40 JIAB CC(C)CN(CC(C)C)C(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12 3312202 OPMLUVTZUMWRSN-UHFFFAOYSA-N 463.607 4.266 0 40 JIAB O=c1cc(CSc2nnc(C3CC3)n2-c2ccccc2)nc2ccc(Br)cn12 3420676 DJQCNDAZDQDORG-UHFFFAOYSA-N 454.353 4.207 0 40 JIAB COc1ccc(-n2c(N)c(C(=O)NCc3ccc(F)cc3)c3nc4ccccc4nc32)c(OC)c1 6150445 KDUQERDPPQHAQR-UHFFFAOYSA-N 471.492 4.242 0 40 JIAB Cc1nc(-c2ccc(CNC(=O)c3ccc4c(c3)S(=O)(=O)c3ccccc3C4=O)o2)cs1 8724437 CYHTXXYEQAJMDW-UHFFFAOYSA-N 464.524 4.019 0 40 JIAB O=C(NC1CC1)c1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2cccs2)c1 8745050 ZEGANXCERIGEGN-JOCHJYFZSA-N 472.570 4.101 0 40 JIAB CC[C@H](C)N(C(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)[C@H]1CCS(=O)(=O)C1 8825127 MLIYPFIKCNHLIR-RXVVDRJESA-N 494.613 4.181 0 40 JIAB CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(I)cn2)cc1 9076612 JQVGXGIGCYDKGE-BJMVGYQFSA-N 451.333 4.336 0 40 JIAB COc1cccc(C(=O)N(Cc2ccc(-c3cccc(Cl)c3)o2)[C@H]2CCS(=O)(=O)C2)c1 9130620 ULUMTIQACWGDOX-IBGZPJMESA-N 459.951 4.438 0 40 JIAB O=C(Nc1ccccc1)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1 9295314 SRLCGNRKLPDDQK-YADHBBJMSA-N 461.522 4.394 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(C)cc3C)n(CCc3ccccc3)c(=O)c2n1 9299969 UKHBPNGYWLGHIC-UHFFFAOYSA-N 461.591 4.203 0 40 JIAB Cc1nnc(SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)n1Cc1ccccc1 9446171 VURAGKSZWCKJPL-UHFFFAOYSA-N 473.606 4.351 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCOc1cc(C)ccc1C 9478474 TULALQBOYFEZQB-UHFFFAOYSA-N 460.596 4.284 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3ccccc3C(C)=O)nc3ccccc3c2=O)cc1OC 9507517 SAWMIYYXULZGAN-UHFFFAOYSA-N 489.553 4.336 0 40 JIAB O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2)c1ccc(Cl)cc1 9569485 ZOJBMODIVNJRLI-UHFFFAOYSA-N 462.980 4.282 0 40 JIAB O=C(NCC(=O)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1)c1ccccc1 9601417 YXVIQSLNXZJGDT-UHFFFAOYSA-N 465.594 4.190 0 40 JIAB CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1sc(C)c(C)c1C(=O)OC 9666309 FRQKESJBIQIUMX-UHFFFAOYSA-N 451.976 4.012 0 40 JIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N(Cc2nc3ccccc3c(=O)[nH]2)C[C@@H]2CCCO2)s1 9670614 KDNADJIXWYOTPA-IBGZPJMESA-N 492.576 4.244 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)ccc1Cl 9725702 MYKWOEGQLILXKI-UHFFFAOYSA-N 463.968 4.156 0 40 JIAB Cc1ccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(C)c1 9739818 BJMYAHRHEGYNRT-UHFFFAOYSA-N 469.588 4.084 0 40 JIAB COc1ccc(C)cc1-n1nnnc1SCC(=O)N[C@H](c1ccccc1)c1cccs1 9789370 XKTKSXAEEHOKLH-OAQYLSRUSA-N 451.577 4.039 0 40 JIAB COC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2cccs2)cc1 9934284 JPDYAZSMFNLHDD-NRFANRHFSA-N 477.542 4.209 0 40 JIAB COc1ccc(C(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c3cc(Br)ccc32)cc1 9935587 XWBASBILDDVYCE-UHFFFAOYSA-N 471.351 4.322 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N(C)C)c(NC(=O)c2cc(Cl)c(OC(C)C)c(OC)c2)c1 9956364 SZOMTPDCSCNMCF-UHFFFAOYSA-N 498.045 4.485 0 40 JIAB Cc1ccc(C(=O)O[C@H](C(=O)Nc2ccccc2C)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 9973846 JWLDHQCZJQNBMV-XZOQPEGZSA-N 475.497 4.086 0 40 JIAB CCOc1ccccc1CCCNC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 10110917 OMUXXNQSPSQXAN-UHFFFAOYSA-N 496.629 4.347 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1CCCN1S(=O)(=O)c1cccs1 10187010 KDNRZPFEXUKVAO-SFHVURJKSA-N 453.545 4.348 0 40 JIAB Cc1cccc(-n2nc3c(c2NC(=O)c2ccc(S(=O)(=O)N4CCCCC4)cc2)CSC3)c1 11667094 ASKMXFBLWJPEJD-UHFFFAOYSA-N 482.631 4.354 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(N4CCCCC4)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1 11906920 DCSSCIWYUKJUBP-QFIPXVFZSA-N 494.617 4.161 0 40 JIAB COc1ccc(C(=O)OCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccc(OC)c(OC)c2)cc1 12693765 CSSCGDJJASSWAN-FQEVSTJZSA-N 480.542 4.309 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)c1C 12811151 VPQBNKKDXNDLTN-SFHVURJKSA-N 464.576 4.404 0 40 JIAB Cc1ccc(CNC(=O)c2ccccc2NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)cc1 12817389 LQCKYQQKOQTUKY-UHFFFAOYSA-N 455.558 4.358 0 40 JIAB CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cnn(-c2ccccc2)c1C(F)(F)F 13013956 URJYYUKDFLNRPX-UHFFFAOYSA-N 464.875 4.323 0 40 JIAB CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC(C)(C)CC)c1ccncc1 13023926 QYUVSXSZPXXBQG-AREMUKBSSA-N 484.604 4.468 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(Cl)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc2ccccc21 13031801 GCOPEPXRJJXDGI-RDPSFJRHSA-N 498.027 4.138 0 40 JIAB COc1ccc(NC(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)cc1Cl 13112377 QUAIYQAVRYRBBM-AREMUKBSSA-N 475.932 4.466 0 40 JIAB Cn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1-c1ccco1 13118132 QAMMAKWUACAPEN-UHFFFAOYSA-N 468.560 4.233 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 13499541 PQVHXFKXRIYFLK-HSZRJFAPSA-N 452.603 4.064 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@H](C(=O)NC2CCCC2)c2ccccc2F)no1 13505756 HAEYWOBVBSTVKI-VWLOTQADSA-N 496.539 4.263 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(Cl)c2Cl)C1 13580689 XZJAAAUEFPYRQR-GFCCVEGCSA-N 461.342 4.181 0 40 JIAB Cc1nn([C@H](C)CCNC(=O)c2nc(Cn3c(C(F)(F)F)nc4ccccc43)no2)c(C)c1Cl 13640624 QFNUASBCPNKXRZ-LLVKDONJSA-N 495.893 4.334 0 40 JIAB O=C1NC(=O)/C(=C/c2ccc(OCc3cccc4ccccc34)c(I)c2)N1 13894787 JWCBBNRWZCYUMV-WQRHYEAKSA-N 470.266 4.204 0 40 JIAB COc1ccc(-n2nnnc2SCC(=O)N[C@H](c2ccc(C)cc2)c2cccs2)cc1 14112977 DGGCSOGGMZNEJH-OAQYLSRUSA-N 451.577 4.039 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)[nH]2)c1 14152720 PBPWFOILRQXTSP-UHFFFAOYSA-N 467.334 4.208 0 40 JIAB COc1cc(C(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)ccc1OCc1ccccc1 14167622 YSGMQJIHRBZNQD-LJQANCHMSA-N 487.556 4.110 0 40 JIAB Cc1ccc(OCc2nc(C)c(C(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)s2)cc1 14241601 OGCMXKIFYQLEMH-JOCHJYFZSA-N 469.582 4.281 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(CC)nnc4s3)cc2)cc1 14273895 JXTDKSLXLKNDIT-UHFFFAOYSA-N 480.619 4.009 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc4cccnc34)cc2)cc1 14517817 PFVUNYAOKUVIHO-UHFFFAOYSA-N 461.543 4.386 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3c(-c4c(F)cccc4Cl)noc3C)CC2)c1C 15025981 ZENOOWHKXLQEHA-UHFFFAOYSA-N 484.959 4.456 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cccc3C)cc2)cc1 15473856 QYQRHKQTDXVVFB-UHFFFAOYSA-N 465.575 4.123 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2coc3cc(OC)ccc23)c1 15962056 KYNBSXMGOZWCFZ-UHFFFAOYSA-N 485.606 4.253 0 40 JIAB O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12 15998966 NKIHNNUESUQASV-ODAXIHTASA-N 473.891 4.241 0 40 JIAB CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 16639048 ZBIQJWYDGKLTMI-UHFFFAOYSA-N 482.343 4.375 0 40 JIAB CCOc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(Br)c(Br)c1O 16688134 SFWKIRLHFRAZKW-JYRVWZFOSA-N 496.180 4.086 0 40 JIAB Cc1ccc2c(c1)c1ncn(Cc3ccccc3)c(=O)c1n2CC(=O)Nc1ccc2c(c1)OCO2 16842125 VKCDLHDLDIIYPV-UHFFFAOYSA-N 466.497 4.075 0 40 JIAB Cc1cc(NC(=O)COc2ccccc2C)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17136064 KBJNVNUBUQYXLR-UHFFFAOYSA-N 473.924 4.289 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cc(OC)ccc1OC 19820789 XZAOPOCDATUQBV-FTJBHMTQSA-N 499.567 4.412 0 40 JIAB Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2C[C@@H](c2ccco2)N2CCOCC2)cc1 19897857 IOLDLDUUIPURCJ-OFVILXPXSA-N 470.525 4.313 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(=O)(=O)N(C)C)c1 20244819 WHDVCHMKSNOCGI-UHFFFAOYSA-N 463.909 4.227 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CN(C)Cc1ccc(SC)cc1 21581401 CZWKQRZOVBOEQE-UHFFFAOYSA-N 491.679 4.052 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 22276935 ZPBKVRULHQLRQB-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C1C[C@H](N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1 22916501 DNPKIZHYZNGQIO-MHZGPWMTSA-N 493.982 4.073 0 40 JIAB CC1CCC2(CC1)NC(=O)N(CN(Cc1nnc(-c3ccccc3Br)o1)C(C)C)C2=O 23865879 YPHVVYDHVIIHLV-UHFFFAOYSA-N 490.402 4.168 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1ccccc1)N(Cc1nc3cc(OC)c(OC)cc3c(=O)[nH]1)CC2 23982596 QAFUTDWBVNRSAN-MHZLTWQESA-N 487.556 4.105 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCCn1cnc2ccccc2c1=O 24693991 QDJQWFHGXNVEOO-UHFFFAOYSA-N 486.528 4.085 0 40 JIAB Cc1cc(SCC(=O)NC2CCN(C(=O)c3ccoc3)CC2)c(C)cc1Br 25517418 MHSBAKUTGPTBFU-UHFFFAOYSA-N 451.386 4.172 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(=O)c3cc(C)cc(C)c3o2)[C@H]2CCS(=O)(=O)C2)cc1 27756189 RLERWAHUUXHPGM-FQEVSTJZSA-N 483.586 4.028 0 40 JIAB Cc1ccc(CN2CCCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)cc1 27915765 PGSNYLSSMGDHIV-UHFFFAOYSA-N 452.558 4.042 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(F)cc1C 32579587 IKYKNUWHLYZQPT-UHFFFAOYSA-N 455.559 4.274 0 40 JIAB COc1cccc(-c2cc3c(N4CCC(C(=O)NCCc5cccs5)CC4)nccn3n2)c1 33266719 UOZFPSNZAKNGBA-UHFFFAOYSA-N 461.591 4.042 0 40 JIAB Cc1ccc(-c2ccc3nnc(CCC(=O)NCc4cccc(Br)c4)n3n2)cc1C 33309578 ZEBZUBCRRPFTBQ-UHFFFAOYSA-N 464.367 4.420 0 40 JIAB CCc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)n2CC)cc1 33601035 SIEYVIVSHSWUEX-OAHLLOKOSA-N 454.552 4.429 0 40 JIAB CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1 39960789 KNCUHZQXSKVNQL-DMDYGQEQSA-N 490.696 4.221 0 40 JIAB biogenic,in-vitro COCc1nn2c(C)c(C(=O)Nc3cc(OC)ccc3OC)nnc2c1-c1cccc(Cl)c1 40385219 LQCPQTSRZBLIHU-UHFFFAOYSA-N 467.913 4.169 0 40 JIAB O=C(Nc1cc(N2CCOC2=O)ccc1F)[C@H]1CCCN1C(=O)c1cc(Cl)ccc1Cl 48356361 OOHPQGRHPFEVSH-GOSISDBHSA-N 466.296 4.332 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2)c(=O)c2sc(SCC)nc21 49004107 GBUNZTBYGLTWOP-UHFFFAOYSA-N 496.614 4.067 0 40 JIAB CCN1CCN(CCCCNC(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)CC1 58173892 HHDPOQQUNLOJHA-UHFFFAOYSA-N 464.079 4.256 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)n(Cc3ccco3)c(=O)c21 64817465 XVJZFJYEIIUURI-UHFFFAOYSA-N 491.495 4.312 0 40 JIAB Cn1c(Cc2ccc3c(c2)OCCCO3)nnc1SCC(=O)Nc1ccc(Br)cc1 101160946 GHHPFLMKKFTWBC-UHFFFAOYSA-N 489.395 4.061 0 40 JIAB CCOC(=O)c1ccc(-c2ccc(/C=c3\s/c(=C\C(=O)c4ccc(Cl)cc4)[nH]c3=O)o2)cc1 103336936 GBWBUANTUHXKAL-SJZPPUTKSA-N 479.941 4.019 0 40 JIAB COc1ccc([C@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1I 222583466 LMSYFVKCEOWMQG-GOPGUHFVSA-N 451.333 4.284 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCSC2CCCCC2)s1)c1ccc(Cl)cc1Cl 222853462 QGPRXCBWBVRWDN-UHFFFAOYSA-N 495.479 4.441 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NC[C@@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 223598005 SDDHGFKUAKUHLN-OAQYLSRUSA-N 466.603 4.427 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O 223783753 UGWAASBGDNMIFD-HXUWFJFHSA-N 453.004 4.203 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(CC)cc1 223921306 QBVDRZLRGGOCCC-KRWDZBQOSA-N 461.400 4.334 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c(C)c1 224199397 VKWGYBKRFJKKHG-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCCc1cccc2ccccc12 224383261 KVBJWVYWQCJWJO-XMMPIXPASA-N 454.592 4.142 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2Cl)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224777219 AVUXIWMGZZJKKG-UHFFFAOYSA-N 472.994 4.408 0 40 JIAB COc1ccc(S(=O)(=O)NCc2ccccc2CN2CCCCC2)cc1C(=O)N1CCCCCC1 224824938 QUIDZWZRGIFYSB-UHFFFAOYSA-N 499.677 4.176 0 40 JIAB CC[C@@H](C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)N(c1cccc(C)c1)S(C)(=O)=O 225171197 KAYOJTOXHBAEDD-SFHVURJKSA-N 461.609 4.136 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1)c1ccc(OC)c(C)c1 225385003 RKNWMFASPONKDW-QFIPXVFZSA-N 482.602 4.475 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(-c3csc(C)n3)c2)cc1C 226057940 BUZOJNPXIZXUPU-UHFFFAOYSA-N 473.620 4.475 0 40 JIAB CCCCCCOc1ccc(C=c2sc3nc(-c4ccccc4OC)nn3c2=O)cc1OC 254382745 YBRSNXXEHRYZCQ-UHFFFAOYSA-N 465.575 4.342 0 40 JIAB O=C(c1cc(O)nc(-c2ccccc2)n1)N1CCC[C@@]2(C[C@@H](Oc3cccc(Cl)c3)CO2)C1 257282050 OSDAGJVBRFOHEK-CJFMBICVSA-N 465.937 4.345 0 40 JIAB COc1ccc(CN(CC(=O)O)C(=O)[C@H]2CC[C@H](O)[C@@H](Nc3ccc(C(C)C)cc3)CC2)cc1 257314405 UWVAAYCPZYCMAE-ZODMCCGTSA-N 468.594 4.264 0 40 JIAB Cc1ccc(C)c(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)cc3)CC2=O)c1 408640191 HZTUMJIIPIDKQU-BKMALILDSA-N 474.557 4.188 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3cccs3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@H]21 408655932 SGMMBVURCRSQMK-UHYGZKCKSA-N 477.369 4.492 0 40 JIAB CCCOC(=O)c1cc(NC(=O)CSc2nnc(Cc3ccccc3)n2C)ccc1Cl 409203471 YEIUSHZGUSWBIC-UHFFFAOYSA-N 458.971 4.357 0 40 JIAB Cc1ccccc1C(=O)N[C@H](C)c1nnc(SCC(=O)Nc2cccc3ccccc23)n1C 409332041 PDWQXWAWUUJZCK-QGZVFWFLSA-N 459.575 4.499 0 40 JIAB COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccc(C)cc4)C3=O)c3ccccc32)o1 409393100 OYMYPVHDSOECJH-XKZIYDEJSA-N 469.497 4.471 0 40 JIAB Cc1cc(C(=O)N2CCOCCOc3ccccc3Cc3cccc(c3)C2)c2c(C)nn(C)c2n1 643563084 UKHYTBBNPZUZJI-UHFFFAOYSA-N 470.573 4.227 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1cccs1 637337 ZZALFGIAXXTPQR-JOIYNNFJSA-N 478.620 4.059 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(I)cc2)nnc1-c1ccccc1 686690 VSUSQYSNBPLELS-UHFFFAOYSA-N 464.332 4.300 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4cccnc4)nn32)cc1OC 940808 RUZUDZHHEMDJMY-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB O=C(O)c1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 2120969 UOIFVLTYDZCPRQ-LJJBLSSYSA-N 470.575 4.078 0 40 JIAB O=C1/C(=C\c2ccco2)N=C(SCn2nnc3ccccc3c2=O)N1c1ccc(OC(F)F)cc1 2617768 YKHRAEXPTKPHMD-XDHOZWIPSA-N 495.467 4.121 0 40 JIAB Cc1cc(Br)ccc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2661283 OVCZIKIENPHGHW-UHFFFAOYSA-N 493.408 4.079 0 40 JIAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCOCC4)n(-c4ccc(Cl)cc4)c(=O)c23)C1 3280415 NXKXYPYYYIHDHS-AWEZNQCLSA-N 490.050 4.176 0 40 JIAB COc1ccc(OC)c(-n2c(SCC(=O)N3CCc4ccccc4C3)nc3ccccc3c2=O)c1 3329956 BGFSPLXRDRGMBA-UHFFFAOYSA-N 487.581 4.080 0 40 JIAB COc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cccc(OC)c3OC)C2)cc1OC 4201264 YFSUMWXOQHTQKG-OAQYLSRUSA-N 482.558 4.261 0 40 JIAB CCOc1ccccc1NC(=O)NC1C[C@@H]2CCC[C@H](C1)N2Cc1nnnn1CCc1ccccc1 6550634 GSEFUQVALFLSLD-NOTZXAQLSA-N 489.624 4.022 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1 6577271 DRUPZSCBBKRSEA-UHFFFAOYSA-N 451.527 4.075 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1 8384032 ORHFIKUFKBKPOG-SFHVURJKSA-N 463.461 4.406 0 40 JIAB O=C1COc2ccc(C(=O)CSc3nnc(COc4ccccc4Cl)n3C3CC3)cc2N1 8862265 DBABQEMVTKRZKQ-UHFFFAOYSA-N 470.938 4.151 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O 8875147 GNZYFYSPZHPHAM-REIAIGDLSA-N 477.542 4.268 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 8915350 GEIKDPATVKEHLU-FGSXEWAUSA-N 450.457 4.097 0 40 JIAB COc1ccc(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c(OC)c1 8923048 QVINXDPKJNYRPH-AREMUKBSSA-N 465.933 4.407 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccnn2Cc2ccc(C)cc2)cc1 9054300 QRXQMXVHBPRXRY-UHFFFAOYSA-N 490.585 4.326 0 40 JIAB CC(C)c1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 9290805 GOSHRAYEYYYJCV-HXUWFJFHSA-N 480.424 4.167 0 40 JIAB COc1ccc([C@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 9304201 HTWWWPYOFJLLQZ-JFCGREQISA-N 488.462 4.076 0 40 JIAB COc1ccc(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)cc1OC 9335312 QPLLVUWVDLYNLJ-LJQANCHMSA-N 468.893 4.485 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)Nc2nc(-c3ccc(CCOC)cc3)cs2)c1 9467198 OIKUNZAGXKOSQG-UHFFFAOYSA-N 491.610 4.421 0 40 JIAB CCN(CC)c1ccc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC[C@@H]3C)c2)cc1 9469874 HYMJEGSOCPOBDZ-SFHVURJKSA-N 459.612 4.357 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C 9519275 MGRAQPWANVTPOS-YRYLYKBFSA-N 475.980 4.360 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 9569033 WTPGHAPZZHKENF-KRXBUXKQSA-N 452.923 4.212 0 40 JIAB O=C([C@H]1CN(C(=O)c2csc(-c3ccc(F)cc3)n2)c2ccccc2O1)N1CCCCC1 9642974 ATAXGUTXGCVJAU-OAQYLSRUSA-N 451.523 4.370 0 40 JIAB C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)N4CC(=O)Nc5ccccc54)o3)cc2C1 9727975 WUNPSNADJRQZEZ-CHWSQXEVSA-N 454.577 4.389 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1cccc(-c2nc3ccccc3s2)c1 9779678 NHMWOEDCQLGXQL-UHFFFAOYSA-N 499.639 4.227 0 40 JIAB Cn1c(=O)n(Cc2c(Cl)cccc2Cl)c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12 9789702 GJGMGVULRIYYJM-UHFFFAOYSA-N 459.264 4.102 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc3n2CCCCC3)cc1 9812339 BPGRCPXXLUFKGM-JOCHJYFZSA-N 461.591 4.483 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccccc2)c1 10155668 ZITRZDKSNKWXJO-GOSISDBHSA-N 452.532 4.086 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)nnc1-c1ccoc1C 10213265 GRBAEAMZKBKTHM-UHFFFAOYSA-N 477.472 4.197 0 40 JIAB C[C@@H]1CN(c2ccc(Cl)cc2)c2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C1 10252470 KPSNXYJHBNPAEE-CQSZACIVSA-N 470.360 4.040 0 40 JIAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(C(C)(C)C)cc1 10276236 VAGTUSNAZHTXGJ-INIZCTEOSA-N 465.015 4.149 0 40 JIAB CC[C@@H](C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 12474562 AJHYZUBMCDXJAK-NHCUHLMSSA-N 478.680 4.405 0 40 JIAB O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12598882 VSABKAXCBNLEDX-OALUTQOASA-N 473.451 4.071 0 40 JIAB O=C(CN1CCC(C(=O)N2CCCCCC2)CC1)Nc1ccc(Br)cc1Cl 12734311 NEGIMLQFGXOGPL-UHFFFAOYSA-N 456.812 4.156 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1)c1ccc(Br)cc1 12765301 JZURQASUIWDREW-FZMZJTMJSA-N 477.833 4.195 0 40 JIAB CCN(CC)S(=O)(=O)c1c(C)nn(CC(=O)Nc2cc3oc4ccccc4c3cc2OC)c1C 12812912 FUMZLKGZEHKIPF-UHFFFAOYSA-N 484.578 4.077 0 40 JIAB CCCc1ccc(NC(=O)CSc2nc3ccc(Br)cc3c(=O)n2C[C@@H](C)O)cc1 12986792 SRZSDYCYYXYOCE-CQSZACIVSA-N 490.423 4.223 0 40 JIAB CCOc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506047 RUUSOYAUYMKYIB-XMMPIXPASA-N 495.601 4.303 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)CNC(=O)c2cccs2)cc1 13506239 DKJKKJNCIXFIHF-XMMPIXPASA-N 479.602 4.208 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccnc2)cc1C 13508202 IJEMAPARQMDVFQ-SANMLTNESA-N 488.588 4.245 0 40 JIAB COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1 13681985 XJVDXYCBPCIBQZ-UHFFFAOYSA-N 471.406 4.491 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N4CCc5ccccc5C4)cc3s2)cc1 13723782 XOKCRRLHNSDRPD-UHFFFAOYSA-N 479.583 4.304 0 40 JIAB COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccc(Cl)cc1Cl 13898658 SNNGESSZYLJAIX-UHFFFAOYSA-N 456.347 4.238 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1C 14155017 LBASNNXVWOUNRT-HSZRJFAPSA-N 450.516 4.401 0 40 JIAB CC(=O)N1c2ccc(S(=O)(=O)Nc3ccc(C(=O)c4c(C)nc5sccn45)cc3)cc2C[C@H]1C 14205244 OYYNJGYAYBWUPD-CQSZACIVSA-N 494.598 4.034 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)Nc2ccc(Br)cc2)cc1 15391079 OXHMNJZPQGNXGV-QGZVFWFLSA-N 467.385 4.030 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)[C@H](c3ccc(C)cc3)C2)cc1 16689567 AURUWDYZPFQCAP-QHCPKHFHSA-N 499.596 4.185 0 40 JIAB Cc1cc(C)cc(OCCOC(=O)c2cccnc2SCC(=O)Nc2ccc3c(c2)OCO3)c1 16694839 CSWXIYZQSKZYRA-UHFFFAOYSA-N 480.542 4.394 0 40 JIAB CCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2cc(Br)ccc21 17083380 VEEFZOOSFNNIHC-LJQANCHMSA-N 467.157 4.429 0 40 JIAB COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4C)C(=O)[C@H]3ON2c2ccccc2)cc1OC 17823685 XDQFJJPVPZJBNG-CYXNTTPDSA-N 488.540 4.380 0 40 JIAB COc1ccc(N2C(=O)C[C@@H](N(CCc3ccccc3)C(=O)Nc3ccc(F)cc3)C2=O)cc1 18181148 QGZAKLFYMQEVSD-HSZRJFAPSA-N 461.493 4.243 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234229 HBKIVLJYDBGLIC-MHZLTWQESA-N 494.574 4.467 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CC(=O)c2ccc(C)cc2)c2nc3ccccc3n2[C@@H]1c1ccccc1 19818559 HFXKIUXVAPUGDU-LOSJGSFVSA-N 467.525 4.343 0 40 JIAB CSc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1 20020776 SWCNEHTWCUAHSW-GOSISDBHSA-N 482.627 4.416 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccc(OC)c(CN2C(=O)c3ccccc3C2=O)c1 20111718 HIEJBDNTOYPDSS-RUZDIDTESA-N 467.525 4.216 0 40 JIAB biogenic O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)NCCSc1ccccn1 20239146 GJBFLPNSAZZAME-UHFFFAOYSA-N 496.441 4.492 0 40 JIAB CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Cl)cc2)CC1 20412626 GNRBWJCRJCZCMD-UHFFFAOYSA-N 479.433 4.425 0 40 JIAB COc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)NCCc3c[nH]c4ccccc34)C2)nn1 22484334 OSCVBYPOULAEGF-HXUWFJFHSA-N 455.562 4.209 0 40 JIAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(Cl)s3)nc12 22998689 BQNDMUNSYZSWFL-UHFFFAOYSA-N 452.001 4.307 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc(C)c2cnn(-c3ccc(F)cc3)c12 23137671 VGGMPWBUJULOGE-UHFFFAOYSA-N 465.510 4.171 0 40 JIAB CCOc1ccc(CN(CC)Cc2nnc(C(=O)NCc3ccc(F)cc3)s2)cc1OC 23146003 QRJNXJXOTREQRE-UHFFFAOYSA-N 458.559 4.037 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2 23873451 UUJMOULJVRPGQR-YQXBWWBASA-N 463.578 4.110 0 40 JIAB C[C@H](c1nc2ccccc2s1)N1CCN(C(=O)c2ccc(CS(=O)(=O)c3ccccc3)o2)CC1 23920759 XUMFKFAJFKBTTL-GOSISDBHSA-N 495.626 4.382 0 40 JIAB O=C(NCc1ccc(Cl)cc1)c1nnsc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1 25183849 KXZGGFQCIXKHFL-UHFFFAOYSA-N 491.404 4.129 0 40 JIAB Cn1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc(-c4ccccc4)cc3Cl)CC2)c1 28020092 GBJKHRVLHHSSBV-UHFFFAOYSA-N 458.967 4.352 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc(-c3nn4c(C)nnc4s3)ccc2C)cc1Cl 32126299 OXGUCSABLHVQDP-UHFFFAOYSA-N 472.983 4.258 0 40 JIAB COc1ccc(CCN2C[C@@H](C(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)CC2=O)cc1OC 32983628 CQEFZCKTBPMBNA-PMACEKPBSA-N 493.629 4.111 0 40 JIAB CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 33665182 ZLWAEEBFNPSYNR-SZVBFZGTSA-N 465.641 4.096 0 40 JIAB CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 33937307 RDPUMDNEYJVAKA-VWNXMTODSA-N 464.614 4.288 0 40 JIAB CC[C@H](C)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCN(CC)CC2)ccc1Cl 35355254 FUSXQKZFZZJCNM-KRWDZBQOSA-N 464.031 4.432 0 40 JIAB COc1cccc(C(=O)COC(=O)CCc2nc3ccccc3n(CCc3ccccc3)c2=O)c1 39475941 RQNZJBFIEKMLCY-UHFFFAOYSA-N 470.525 4.007 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)cc1 44900952 ZUVYDJPPRJVICV-VWLOTQADSA-N 472.651 4.449 0 40 JIAB O=C(c1nnn(-c2ccc(F)cc2)c1-c1ccncc1)N1CCN(c2ccccc2Cl)CC1 48987919 DBAZSMKJILSYBW-UHFFFAOYSA-N 462.916 4.084 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)Nc2cc(OC)cc(OC)c2)cc1 48991014 JDSLATOFOQXDEC-UHFFFAOYSA-N 476.576 4.241 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(F)cc1)NCc1ccc(F)cc1 57417077 BRYCSTDPIIADSU-UHFFFAOYSA-N 457.527 4.193 0 40 JIAB O=C(CN1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1)Nc1ccccc1-c1ccccc1 58146814 HGZBJGZKJAOEAD-XMMPIXPASA-N 469.633 4.221 0 40 JIAB O=C([C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1)N1CCCc2ccccc21 64985771 BBTMOPGWAZPGBM-QHCPKHFHSA-N 468.962 4.276 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(Br)c3)c2=O)cc1C 67218006 WGBYHGTYORHTTN-UHFFFAOYSA-N 484.375 4.232 0 40 JIAB COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4C)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 101242952 FJIVOAWQTRMBDA-HWBMXIPRSA-N 474.513 4.072 0 40 JIAB COc1ccc(CC(C)(C)NC[C@H](O)c2cc(OCc3ccccc3)cc3c2OCC(=O)N3)cc1 113269114 DKLVIQDZNAPVFJ-VWLOTQADSA-N 476.573 4.249 0 40 JIAB COc1ccc(CCNc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2C(=O)O)cc1 217610936 VNCKSKOLJWLESZ-KRWDZBQOSA-N 454.548 4.088 0 40 JIAB O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)NCc1ccc2ccccc2c1 222773255 XVXALQJOSLLKSL-UHFFFAOYSA-N 488.565 4.123 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc2c(c1)CCCC2 222953563 QJZHADGSZDIZTI-NRFANRHFSA-N 468.663 4.417 0 40 JIAB Cc1cc(C)c([C@H](C)NC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)cc1C 223448574 NEEGYXMEKXUVRK-QFIPXVFZSA-N 456.652 4.464 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1C 223975290 ZAPCLQFSSSWPRX-GOSISDBHSA-N 461.400 4.388 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1 223982549 ORYWTHBWKSOPDD-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(F)cc1 224611107 RLLFDBVFWYSLHB-AREMUKBSSA-N 478.564 4.379 0 40 JIAB O=C(CCc1ncc(-c2cccc(Br)c2)o1)N1CCN(Cc2ccccc2)CC1 224888809 YKZWZFRPCGJCRG-UHFFFAOYSA-N 454.368 4.381 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCCOc1ccc(OC)cc1 225411971 IEZAWFPENAIXER-XMMPIXPASA-N 456.583 4.196 0 40 JIAB CC[C@@H](NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O)c1ccc(OC)c(OC)c1 225661311 WJRVWQUYUYOSNH-OAQYLSRUSA-N 462.612 4.134 0 40 JIAB CCc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2(CN)NC(=O)OC(C)(C)C)cc1 242495701 GMTRVODRYXTSLQ-TXTKFYIRSA-N 465.015 4.064 0 40 JIAB O=C(CCCn1cccn1)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257221455 DPCJFRWDWRUNJH-UHFFFAOYSA-N 487.044 4.407 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O)c1ccccc1 408664171 YXHYMIXGLIQJHM-CALCHBBNSA-N 459.329 4.409 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409058158 IRVROUJFFXVYQS-VTPLCQIWSA-O 497.800 4.427 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)c2ccc(Br)cc2)C1=O 409224967 OMNFGGYRRLTEEP-DJKKODMXSA-N 492.347 4.394 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc(Br)cc3)C2=O)cc(OC)c1O 409226677 QWHQYQURHXOMRU-RQZCQDPDSA-N 478.320 4.091 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409353753 QUVRRVWIOUGPPI-AWEZNQCLSA-N 473.986 4.182 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 409356289 GJSUTQDRNSFDPJ-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1OC 409410867 RJEXTFRLHBCQDM-UHFFFAOYSA-N 482.602 4.402 0 40 JIAB O=C(NC1CCN(C(=O)Nc2ccccc2)CC1)[C@H]1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1 506098623 JSYILFNXNFZCDX-QFIPXVFZSA-N 494.595 4.423 0 40 JIAB O=C(c1cccc(Cl)c1)N1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 508041522 PGKUIDPMAVUNOC-UHFFFAOYSA-N 498.004 4.129 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCCN3C(=O)c3cccc(-n4cnnc4)c3)n2)cc1 585262139 HNZUOKVXGAECGI-JOCHJYFZSA-N 456.506 4.144 0 40 JIAB NCCCOc1ccc(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)cc1 585266047 AMGGQYSLMWUBSM-UHFFFAOYSA-N 474.605 4.147 0 40 JIAB CCc1nccn1CCOc1ccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)cc1OC 585272776 WOVXCJVDOXLVND-UHFFFAOYSA-N 483.584 4.078 0 40 JIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(O)cc1)CC2)c1nc(N)nc(N(C)C)n1 1615610067 OSBSVTPNYOESKI-ARSNJYAISA-N 482.544 4.178 0 40 JIAB CN(C)CC1(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CCN(C(=O)C(C)(C)N)CC1 2037846175 TYWRCBYBPFIWDZ-UHFFFAOYSA-N 478.666 4.108 0 40 JIAB COc1ccc(CCNC(=O)c2cccc(NS(=O)(=O)c3cc(C)ccc3C)c2)cc1OC 631415 JIIYNAJQUZFYNH-UHFFFAOYSA-N 468.575 4.094 0 40 JIAB Cc1cc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1C 915040 WMENLBFWKFAWDP-LJQANCHMSA-N 460.983 4.168 0 40 JIAB Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c(C)c1 1455221 KRACJMZYCLOZTL-SFHVURJKSA-N 456.608 4.478 0 40 JIAB COC(=O)C1=C(C)N(c2ccccc2)[C@]2(SC(C(C)=O)=NN2c2ccc(OC)cc2)S1 2407496 NTGIOXGXMAIKKE-JOCHJYFZSA-N 455.561 4.420 0 40 JIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc4c(cc3c2=O)OCO4)cc1 2687811 WPVJDQJRBJLDRF-UHFFFAOYSA-N 458.445 4.047 0 40 JIAB O=C(CSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)NCc1ccco1 2974115 AGQDNMMZZJUXNU-UHFFFAOYSA-N 488.613 4.437 0 40 JIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)OCC(=O)NCc3ccc4c(c3)OCO4)cc12 3218227 VGWIBVKBVMJPNI-UHFFFAOYSA-N 483.933 4.251 0 40 JIAB CCOC(=O)c1c(-c2cccs2)csc1NC(=O)NS(=O)(=O)c1ccc(C)cc1 3225930 VZDUSLXOYXLKNY-UHFFFAOYSA-N 450.563 4.472 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(F)cc1 6074723 XOSIOVFAHFKSQP-JOCHJYFZSA-N 465.554 4.321 0 40 JIAB CCOc1ccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 6089977 RGQIEKXFLVROME-UHFFFAOYSA-N 488.569 4.450 0 40 JIAB COc1ccccc1N1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3ccc(O)cc3)[C@H]2C1=O 6148302 DJCFEGKCLWXEAB-VSKRKVRLSA-N 450.878 4.105 0 40 JIAB CC(=O)N(c1ccccc1)c1nc(COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cs1 8625939 AENOBNLWSXLQJW-UHFFFAOYSA-N 458.561 4.043 0 40 JIAB COc1cccc([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)c1OC 8684048 NYOOGWYADCDYTN-QFIPXVFZSA-N 479.558 4.067 0 40 JIAB NC(=O)c1c(NC(=O)CSc2nnc(-c3cccs3)n2C2CC2)sc2c1CCCC2 8901889 FQZRLZVNUXOLDA-UHFFFAOYSA-N 459.622 4.112 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)cc1 9114395 AHNVWTAZFXMDFF-UHFFFAOYSA-N 486.390 4.328 0 40 JIAB COCCSc1ccccc1C(=O)Nc1nnc([C@@H]2CC(=O)N(c3ccccc3C)C2)s1 9198759 IVBWKIAXFPFXJE-MRXNPFEDSA-N 468.604 4.358 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@](C)(c4ccc5c(c4)CCC5)C3=O)[C@H](c3ccco3)C2)cc1 9218868 JESBFCALIVJPGP-PWUYWRBVSA-N 496.567 4.222 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(OC)cc3)c3nc(C)ccc3c2=O)cc1 9268103 YFYRYRSAFYVYJA-UHFFFAOYSA-N 455.514 4.146 0 40 JIAB CCOc1ccc(Oc2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccccc2C)cc1 9284970 UQHDXTMWAZRRBA-UHFFFAOYSA-N 496.585 4.459 0 40 JIAB O=C(Nc1ccccc1F)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1 9295222 FHTBAEPPSGEQNW-YADHBBJMSA-N 461.522 4.394 0 40 JIAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 9409216 DVMGSZAJRNSBFX-VWLOTQADSA-N 465.550 4.288 0 40 JIAB COc1ccc(-c2nnc3ccc(SCC(=O)Nc4cccc(Cl)c4)nn23)cc1OC 9415409 YRTLAJAHTSPZRG-UHFFFAOYSA-N 455.927 4.193 0 40 JIAB CCc1c(C)sc2nc(-c3ccc(C(=O)NC[C@H]4COc5ccccc5O4)cc3)[nH]c(=O)c12 9703569 IKCGPRGZEBUMJS-KRWDZBQOSA-N 461.543 4.092 0 40 JIAB CC(C)CCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3cccc(F)c3)c2=O)CC1 9725705 SGNZNUJPVKDABC-UHFFFAOYSA-N 485.625 4.381 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc(NC(=O)Nc3ccc(C)cc3)s2)c1 9743445 UVRLBNMTOHMZNW-UHFFFAOYSA-N 459.553 4.239 0 40 JIAB CCN(CC)CCCn1c2c(c(SCC(=O)Nc3ccccc3C(F)(F)F)nc1=O)CCC2 9745976 NBCCBSDPEHMCRQ-UHFFFAOYSA-N 482.572 4.214 0 40 JIAB CCCCn1c(N)c(N(C(=O)c2ccc(-c3ccc(F)cc3)s2)C2CCCC2)c(=O)[nH]c1=O 9813353 YIXCWEOBQBPJIV-UHFFFAOYSA-N 470.570 4.376 0 40 JIAB COc1ccccc1N1CCN(C(=O)CC2(CC(=O)N3CCc4ccccc4C3)CCCC2)CC1 9846836 ZZCFYOHWWDSFEP-UHFFFAOYSA-N 475.633 4.269 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1ccc(OC)cc1 9856984 LWGIJXMFSKPDMA-UHFFFAOYSA-N 490.581 4.352 0 40 JIAB CCn1c(SCC(=O)OCC(=O)Nc2cccc3ccccc23)nnc1-c1cccs1 9883970 GILMLSXYGSYQOH-UHFFFAOYSA-N 452.561 4.454 0 40 JIAB CC(=O)Nc1ccc(N2C(=O)c3ccc(C(=O)OCC(=O)c4cc(C)n(C5CC5)c4C)cc3C2=O)cc1 9884100 XROFIPFWBPBVPA-UHFFFAOYSA-N 499.523 4.239 0 40 JIAB Cc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)ccc1Br 9963722 FALGNHDEIVMVMH-UHFFFAOYSA-N 457.777 4.448 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1OC 10034936 YAWUBNLOEQYTBI-UHFFFAOYSA-N 467.758 4.069 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N(Cc1ccccn1)c1nc2ccccc2s1 10186881 RODMVHIJTSHSHJ-UHFFFAOYSA-N 498.655 4.387 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1 10324710 GHJDYVQPVUNDQH-UHFFFAOYSA-N 469.072 4.453 0 40 JIAB CCC1CCC2(CC1)NC(=O)N(CC(=O)N(C)Cc1ccc(-c3ccc(Cl)cc3)o1)C2=O 12568602 YUOTZYLTUZUEPK-UHFFFAOYSA-N 457.958 4.449 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2ccc(N3CCOCC3)nc2)cc1OC 12681062 OAXSZRAAKWWJHZ-UHFFFAOYSA-N 499.571 4.100 0 40 JIAB COc1cccc([C@H](CNC(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)N2CCCC2)c1 12729659 GVTIRXCNVMOAQV-GOTSBHOMSA-N 458.002 4.056 0 40 JIAB CC(=O)Nc1ccc(C)c(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1 12763525 XCCRVTOPPWLLSA-UHFFFAOYSA-N 458.561 4.182 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)=O)cc1 13032524 IHUSMIWXQYFHKQ-VWLOTQADSA-N 487.560 4.306 0 40 JIAB Cc1cccc(C)c1NC(=O)[C@@H]1CCCN(c2c(Cc3ccccc3)c(C)nc3ncnn23)C1 13085949 DTNHELUUGVEFNY-JOCHJYFZSA-N 454.578 4.495 0 40 JIAB CCCCOc1ccc(NC(=O)Cn2cnc3c(cnn3-c3ccccc3Cl)c2=O)cc1 13086555 NLICVAWLVLSMOX-UHFFFAOYSA-N 451.914 4.053 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccccc2C)cc1 13501396 YCVCHUNZPDGTSX-HHHXNRCGSA-N 488.588 4.416 0 40 JIAB O=S(=O)(Nc1nc2ccccc2nc1NCc1ccc(-n2cccn2)nc1)c1cccc(Cl)c1 14314019 AAVUONCEEGYTLN-UHFFFAOYSA-N 491.964 4.277 0 40 JIAB CC(=O)c1ccc(OCC(=O)Oc2ccc(N(C)S(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 14689131 ZSBNRWCSPYNKPI-UHFFFAOYSA-N 473.934 4.352 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1 15616316 YWHVEBYPKSGPFA-UHFFFAOYSA-N 455.486 4.219 0 40 JIAB CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC1CCC(C(=O)NC2CCCC2)CC1 16021163 NNNOZWZNEBEZDY-ZSHKSDETSA-N 483.653 4.330 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16037149 ORDANPUSHYHLKO-LIONHTAISA-N 468.484 4.233 0 40 JIAB COc1ccccc1N(CC(=O)NCc1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1 16575869 QNMZOELSENLWNW-UHFFFAOYSA-N 452.576 4.330 0 40 JIAB NC(=O)COc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 16742614 JQRXZUYMCNIKEJ-HSZRJFAPSA-N 474.900 4.056 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[nH]c3c(=O)n2C2CC2)cc1 16890463 FYLBSMMOUCCROT-UHFFFAOYSA-N 473.558 4.416 0 40 JIAB O=C(CC1=N[C@@H]2NN(c3ccccc3)C(=O)C2=C1CC(=O)c1ccc(F)cc1)c1ccc(F)cc1 17142977 DNCPCJVZLNXTCN-AREMUKBSSA-N 471.463 4.439 0 40 JIAB CCn1c(=O)oc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc21 19936892 ZRZVZUBJXGAHBT-UHFFFAOYSA-N 454.348 4.453 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)c(F)c2)cc1Cl 20014477 RDLQWHCJALLAAT-UHFFFAOYSA-N 494.947 4.499 0 40 JIAB CSc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2Cl)cc1 20022882 MPAPXPMROURHJV-INIZCTEOSA-N 483.055 4.493 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1 20381341 ACIIAZVZKHETFV-UHFFFAOYSA-N 456.539 4.295 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccccc2-n2ccnc2C)cc1 20491067 AUEPLPQQGNVCIT-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)cc1 21450019 CVXCYIMSUOMMEB-JOCHJYFZSA-N 455.558 4.479 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3I)o2)c(OC)c1 21572921 WGBOGSJWSZSBMA-UHFFFAOYSA-N 497.314 4.089 0 40 JIAB COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4cc(F)ccc4F)c3n2)cc1 21663773 NEVQKQSNENSCLO-UHFFFAOYSA-N 460.440 4.242 0 40 JIAB COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)NC(=O)Nc2ccccc2)ccc1OCc1c(C)noc1C 22065986 AQBXLFIJUOTUHT-YLZCUGDYSA-N 493.516 4.172 0 40 JIAB O=C(NCCc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(c1ccccc1)c1ccccc1 22226886 PTLHSEOTFKGXNL-UHFFFAOYSA-N 462.615 4.352 0 40 JIAB COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)NCCc3c[nH]c4ccccc34)C2)nn1 22484337 OSCVBYPOULAEGF-FQEVSTJZSA-N 455.562 4.209 0 40 JIAB CCOC(=O)[C@H]1CCCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)C1 22536133 MVFLSOMHUZUJNU-HNNXBMFYSA-N 454.481 4.417 0 40 JIAB CC(C)Oc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c1 24613594 XLHVEXRWXARMCX-UHFFFAOYSA-N 468.978 4.447 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3ccc(-n4ccnc4)nc3)[C@H]2c2ccccc2OC)cc1 24749874 LGXXHVAHQPYIKO-WNCULLNHSA-N 497.555 4.408 0 40 JIAB Cc1cc(=O)c(C(=O)NC[C@@H](c2ccccc2Cl)N(C)C)nn1-c1ccccc1C(F)(F)F 24928326 WKHUBSSQKVELCR-IBGZPJMESA-N 478.902 4.246 0 40 JIAB Cc1ccc(N2C(=O)CC[C@@H](C(=O)Nc3nc(CN4CCOCC4)cs3)[C@H]2c2cccs2)cc1 25608746 BHBCOPJOBMMTTG-OFNKIYASSA-N 496.658 4.468 0 40 JIAB CCOC(=O)c1cnn(-c2ccc(C(=O)NC[C@@H](c3ccsc3)N(C)C)cc2)c1C(F)(F)F 30636956 IMVHPGZFHFRFOL-SFHVURJKSA-N 480.512 4.162 0 40 JIAB Cc1cc(=O)c(C(=O)N(C)Cc2nc3ccccc3s2)nn1-c1ccccc1C(F)(F)F 32744684 RVPBJUCRYGPUPI-UHFFFAOYSA-N 458.465 4.442 0 40 JIAB O=C(CSc1cc(NCc2ccccc2Cl)ncn1)N1CCN(c2ccccc2)CC1 33174825 XFFAOKHHGKAAPA-UHFFFAOYSA-N 453.999 4.183 0 40 JIAB COCCCn1c(SCc2nc(-c3ccc(C)c(C)c3)no2)nc2cc3c(cc2c1=O)OCO3 33279770 VGXVNBYKNNVYMI-UHFFFAOYSA-N 480.546 4.121 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(C(=O)OC)cc1 40008350 GKEUNNSZYYFLOA-QHCPKHFHSA-N 462.546 4.165 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)c1 44847254 BXAAYXGPJIQCHG-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB O=C1c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2OCC[C@@H]2CCCCN12 49464358 NGVJTQKOHXNVJB-ZDUSSCGKSA-N 471.398 4.089 0 40 JIAB Cc1cc(-c2csc(-c3ccc(S(N)(=O)=O)cc3)n2)c(C)n1C[C@H]1COc2ccccc2O1 62595269 MFXIENWKZRRMSQ-SFHVURJKSA-N 481.599 4.383 0 40 JIAB Cc1nc(-c2ccccc2)n(CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(=O)c1CCO 67300388 ONQFGUGGOAYLAO-UHFFFAOYSA-N 465.859 4.064 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccc(Cl)cc3-c3nc(=O)c(-c4ccccc4)nn3[C@H]21 72312817 DAFCOGKDPOVGBT-XMMPIXPASA-N 472.888 4.164 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@@H]4c2cc3ccccc3n(C)c2=O)cc1 85878864 KGTQUFCMPWBPPQ-GOSISDBHSA-N 495.487 4.467 0 40 JIAB biogenic CCS(=O)(=O)[C@@](Br)(I)[C@H](O)c1ccc(-c2ccccc2)cc1 96521087 GQDGTTKEJYQWEL-CVEARBPZSA-N 495.176 4.305 0 40 JIAB COc1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 222751008 RMPUASCNVDUCLA-UHFFFAOYSA-N 482.971 4.388 0 40 JIAB CC(C)(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCc3cc(Br)ccc32)cc1 222867570 UEDMFZVTAKREBA-UHFFFAOYSA-N 465.413 4.048 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1 222869617 UMPDJEXATDLTTE-AREMUKBSSA-N 460.574 4.077 0 40 JIAB COCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)ccc2Cl)o1 223030814 NJIHEVIGGZEIDQ-UXHICEINSA-N 457.939 4.312 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223097695 WYMSKDFBWJQTDN-HSZRJFAPSA-N 457.574 4.442 0 40 JIAB COCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223280652 IAETXWZVVATQTE-MUUNZHRXSA-N 488.628 4.421 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCCOc1ccc(Cl)cc1 223481053 WULWAXQMJRRGLQ-UHFFFAOYSA-N 479.385 4.384 0 40 JIAB COC(=O)CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223744689 IGEZGEXIMNGPKQ-GOTSBHOMSA-N 479.558 4.054 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1Cl 224124777 MQQKMMQMLVVXJF-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3F)S(=O)(=O)N(C)C)cc2)cc1C 224195176 YWTMUFQVDOBXCI-UHFFFAOYSA-N 499.608 4.064 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 225203891 IRPPVUZPDLEFIH-ZWKOTPCHSA-N 458.986 4.376 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccc(C)cn2)cc1 225207845 QHXMUIWVSJITAR-UIOOFZCWSA-N 498.612 4.338 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225412863 KSPKTRNVWRKZKH-OAQYLSRUSA-N 477.399 4.170 0 40 JIAB CCn1c(C)cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)c1C 225451516 DOXBMKZNWRBNFI-XZOQPEGZSA-N 483.663 4.377 0 40 JIAB CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3ccccc3O2)cc1 225712529 HDTDWDAHGMASIT-KOSHJBKYSA-N 450.560 4.083 0 40 JIAB O=C1CCCN1c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225746824 BAOVPJGBTRDHDO-UHFFFAOYSA-N 479.583 4.039 0 40 JIAB Cc1cc(C)nc(Nc2ccccc2C(=O)N2CCC[C@@](C)(c3cc(N(C)C)nc(C)n3)C2)n1 257272636 NDFONRUDCBBBNR-AREMUKBSSA-N 459.598 4.195 0 40 JIAB C[C@@]1(Cc2ccccc2F)Cc2cc(CC(=O)N(CCc3ccccc3)CC(=O)O)ccc2O1 257291166 QFYJFTHCXDMRMQ-MUUNZHRXSA-N 461.533 4.460 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1Cl 260902665 UVVBGLRTAYKAQE-LJQANCHMSA-N 478.058 4.105 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585880 JVKHUUOXCCXBPV-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408594209 NUULLXKCZRWMHR-XMMPIXPASA-N 480.586 4.172 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl)c1ccccc1 408627154 YCNHHIPLVOBCGX-GOSISDBHSA-N 485.005 4.343 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(OC)cc2OC)C2CCCCC2)cc1 408636236 MIAZMYWYSZRQKD-UHFFFAOYSA-N 476.595 4.065 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)c3ccc(C)cc3)CC2=O)cc1 408636584 AMZCOASGLXMTSZ-OAQYLSRUSA-N 451.519 4.121 0 40 JIAB Cc1c(Br)ccc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)c1C 408654895 BXKHHDDIIQKWGU-UHFFFAOYSA-N 473.245 4.362 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655392 HBCWOEACVHROLV-YSWUJHBYSA-N 492.959 4.142 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H](C)C=CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408661981 MHHAWSHIXYULEA-PDXMSLCASA-N 486.568 4.272 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2cccc(C(=O)Nn3c(C)ccc3C)c2)CC1=O 408681239 HLKMOROBKXPNJH-GOSISDBHSA-N 480.952 4.142 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)cc3)C2=O)ccc1O 409154939 LGWDYBLLTKSOIQ-LICLKQGHSA-N 477.336 4.228 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccccc3Cl)n2C)c(C)c1 409345156 KAEFVIAPMSEUHC-UHFFFAOYSA-N 457.987 4.055 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 409358950 LRUGHIGCCIXNRI-UHFFFAOYSA-N 451.548 4.326 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N(C)Cc1ccccc1)c1ccc(C)cc1 409388399 FQICRMAOURQIOY-UHFFFAOYSA-N 452.576 4.166 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@H]1CCCc3c1[nH]c1ccccc31)C=C2 524732264 ZZJFBVZONYEPPA-QFIPXVFZSA-N 459.546 4.124 0 40 JIAB biogenic Cc1c(CNC(=O)N(C)C[C@H](O)COc2ccc(C(F)(F)F)cc2)oc2ccc(F)cc12 559830884 YMTSAOPZVYEWIE-INIZCTEOSA-N 454.420 4.480 0 40 JIAB O=S(=O)(c1ccc2c(c1)nc(-c1ccc(Cl)cc1Cl)n2C[C@@H]1CCCO1)N1CCOCC1 612372999 CCTOOMFQDSHWIN-INIZCTEOSA-N 496.416 4.210 0 40 JIAB O=C1C[C@@H]2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CCOc2ccc(C3CCOCC3)cc2N1 1534646469 MBUDYLABUSLXIT-PMACEKPBSA-N 490.647 4.080 0 40 JIAB Cc1cnc(CN2CCC[C@]3(C[C@@H](O)[C@H](c4ccccc4)N(Cc4cccc(F)c4)C3=O)C2)cn1 2037873341 BNOBKVQWLZYLCT-PBWSGDRGSA-N 474.580 4.041 0 40 JIAB O=C(Oc1ccccc1)c1ccc(NCN2C(=O)c3ccc(Br)cc3C2=O)cc1 639399 GITKSXWZJXDDAN-UHFFFAOYSA-N 451.276 4.334 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1OC 821506 HTUYUZDHYIXPJL-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 875544 DHDIISBYUHLFHJ-UHFFFAOYSA-N 494.661 4.075 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 915945 YCEDCLRBQSSREX-UHFFFAOYSA-N 494.544 4.270 0 40 JIAB O=C(Nc1ccc(Br)c2cccnc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1 1097281 ILKOUYBJBLMHNV-UHFFFAOYSA-N 474.380 4.424 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3O)n2-c2ccc(C)cc2)cc1 1223797 AYQAFGNKTHKTQR-UHFFFAOYSA-N 474.542 4.466 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1 1390610 VXEFDEKXWUMPFP-UHFFFAOYSA-N 493.389 4.064 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2CC(=O)Nc1ccccc1 2693204 XEONNORTNDUCRA-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)nc(C)n1 3339194 JEHNSEGHCYZWIN-UHFFFAOYSA-N 463.563 4.337 0 40 JIAB Ic1ccc2c(c1)c1cc(I)ccc1n2C[C@H]1CO1 4277000 BHJISVJRQDUPTO-NSHDSACASA-N 475.067 4.403 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C(C)=O)c1C 4410747 WWRRPUMXBGAADB-UHFFFAOYSA-N 492.554 4.301 0 40 JIAB Cc1ccc(NC(=O)N2CCC(c3nc(O)c4nnn(Cc5cccc(Cl)c5)c4n3)CC2)cc1 6507080 NOXSDAUDKSTXGB-UHFFFAOYSA-N 477.956 4.349 0 40 JIAB O=C(CSc1nnc(-c2ccccc2F)n1CCc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1 8685512 GOQUABKUEVYIHX-UHFFFAOYSA-N 488.548 4.227 0 40 JIAB Cc1cccc(-n2nc3c(c2NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CS(=O)(=O)C3)c1 8910459 JVYPZYOYEATPIA-UHFFFAOYSA-N 459.955 4.059 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1cc(Br)ccc1O 9189704 QLKPOHSQLPJPOC-SECBINFHSA-N 454.375 4.009 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1 9219124 GVXUFTXROUHBEJ-QFIPXVFZSA-N 458.539 4.437 0 40 JIAB Cc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(Br)cc1F)S2 9237635 PLUBASWJXWBCJQ-HOTGVXAUSA-N 466.311 4.025 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(S(C)(=O)=O)cc3)c2)c(C)c1 9254497 QWGFSIYGERGYTC-UHFFFAOYSA-N 472.588 4.068 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3nnc(CSCc4ccccc4)s3)CC2=O)cc1 9288793 PPUFCGPBUUHSKZ-QGZVFWFLSA-N 468.604 4.362 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1cccc(S(=O)(=O)N3CCCc4ccccc43)c1)OCO2 9466249 VTCMNWQENNIIFG-UHFFFAOYSA-N 478.526 4.012 0 40 JIAB COc1cc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)cc(OC)c1OC 9486905 MICPEALAHBWCNR-FQEVSTJZSA-N 466.421 4.004 0 40 JIAB CCCCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCC3)c3ccccc23)cc1 9519683 CEWMLNMBQBMMFM-UHFFFAOYSA-N 495.645 4.409 0 40 JIAB Cc1ccc(C)c(-n2nnnc2SCC(=O)OCc2csc(-c3ccc(F)cc3)n2)c1 9545147 DBZZHPNAPGDGDE-UHFFFAOYSA-N 455.540 4.377 0 40 JIAB C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)C1=O 9575558 ONZJJSAJRMCGKU-LJAQVGFWSA-N 477.520 4.477 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)sc2c1CCCCC2 9599761 USUNUWCXGQMVDT-MRXNPFEDSA-N 489.663 4.192 0 40 JIAB O=C(COC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)Nc1cccnc1Cl 9634227 FIVSIVWCHMTEAP-UHFFFAOYSA-N 497.939 4.396 0 40 JIAB C/C=C/C=C/C(=O)OCC(=O)Nc1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1Cl 9634626 JVZDJPKDQNTWAI-PPRDQHCASA-N 462.955 4.169 0 40 JIAB CSCC[C@H](NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1)c1nc2ccccc2[nH]1 9644964 WPEAPMYKCBHQMF-VXKWHMMOSA-N 486.663 4.025 0 40 JIAB COC(=O)c1ccc(OC)c(CN2C(=O)N(c3ccc(C)c(F)c3)S(=O)(=O)c3ccccc32)c1 9664538 LFUJUJCDJNIUSF-UHFFFAOYSA-N 484.505 4.265 0 40 JIAB CCOC(=O)c1sc2nc([C@@H](C)Sc3ncnc4c3cnn4-c3ccccc3)[nH]c(=O)c2c1C 9713914 MOPDIKFFYDJBJS-CYBMUJFWSA-N 492.586 4.452 0 40 JIAB C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O 9780938 TWWDVRUJLTXPJD-ZEQKJWHPSA-N 477.561 4.049 0 40 JIAB Cc1nc(-c2ccc(CCNC(=O)Cc3ccc(S(=O)(=O)N4CCCCC4)cc3)cc2)cs1 9783734 VITJDBNVEDLGCF-UHFFFAOYSA-N 483.659 4.195 0 40 JIAB CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)c(C(=O)OC)c2)cc1OC 9907724 HSPSFIIKWMVVTP-UHFFFAOYSA-N 479.371 4.092 0 40 JIAB COc1ccc(-c2csc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)cc1C 10337581 GKPVAJNWBJVSTQ-UHFFFAOYSA-N 485.631 4.475 0 40 JIAB CCOC(=O)c1ccc(Nc2nnc(-c3sc4nc5n(c(=O)c4c3C)CCC5)s2)cc1 10383264 SLFFFWIAGOLQAN-UHFFFAOYSA-N 453.549 4.151 0 40 JIAB CC[C@H](C)N(C(=O)CSc1nc2ccccc2n1C1CCCCC1)[C@H]1CCS(=O)(=O)C1 10398256 CSXQJGUILUXANB-HKUYNNGSSA-N 463.669 4.448 0 40 JIAB COc1cc(NC(=O)c2ccc(N3CCCCS3(=O)=O)cc2Cl)c(OC)cc1Cl 11999235 YPLFPEJBLCFOCK-UHFFFAOYSA-N 459.351 4.193 0 40 JIAB Cc1ccc(CNC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140574 KIXZYHBLXYJOPQ-UHFFFAOYSA-N 451.617 4.214 0 40 JIAB Cc1nc(CN2CCN(S(=O)(=O)c3c(Cl)cc(Br)cc3Cl)CC2)cs1 12690204 WOEHVDHYOOXAAG-UHFFFAOYSA-N 485.256 4.027 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)CSc1nnnn1-c1cccc(F)c1)c1ccccc1 12695224 ZSEMSTWIYACUAY-INIZCTEOSA-N 476.537 4.023 0 40 JIAB COC[C@@H](C)n1c(S[C@H](C(=O)Nc2ccc(OC)cc2)C(C)C)nc2ccccc2c1=O 12722956 WAPXWIZOPIIBCO-IERDGZPVSA-N 455.580 4.368 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN[C@@H](C)c2cccc3ccccc23)c1 12884942 TXXKGYHBTYNMFC-IBGZPJMESA-N 453.608 4.468 0 40 JIAB C[C@@]1(c2ccc3c(c2)OCCO3)NC(=O)N(CC(=O)c2c(-c3ccc(F)cc3)[nH]c3ccccc23)C1=O 12932808 ZSMOAOYHRVUACI-NDEPHWFRSA-N 499.498 4.395 0 40 JIAB COc1ccc(C(=O)COC(=O)c2ccc(-n3nc(SC)sc3=S)cc2)cc1OC 13147861 CGPBJMPSQUGGGR-UHFFFAOYSA-N 462.574 4.442 0 40 JIAB COc1ccc([C@@H](C(=O)NC2CCCC2)N(C[C@@H]2CCCO2)C(=O)Cc2cccs2)cc1OC 13151192 PIYGSHXGPWDCCQ-CPJSRVTESA-N 486.634 4.116 0 40 JIAB CCCCc1nc2cc(NC(=O)CCC(=O)OCC)c(C)nc2n1Cc1cccc(OC)c1 13502035 PRBMSLVBYBSJOB-UHFFFAOYSA-N 452.555 4.421 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507678 WDRAUWRCIBTAFW-DEOSSOPVSA-N 479.602 4.290 0 40 JIAB COCCNC(=O)[C@H](c1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508690 NWUVMGOWZGURRU-MHZLTWQESA-N 485.588 4.092 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(OC)cc2OC)cc1)S(=O)(=O)c1ccc(C)cc1 13585348 GUCHKLBWNSGKNL-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB O=C(N[C@@H]1CCSc2ccccc21)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 14141821 ZQUYZIJROXDFHK-LJQANCHMSA-N 451.013 4.482 0 40 JIAB Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccccc2I)cc1 14273845 ZXDHLFCTFHIUGY-UHFFFAOYSA-N 490.370 4.349 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 15825259 IARFLGGQGMPEIP-KRWDZBQOSA-N 457.621 4.233 0 40 JIAB O=C(c1ccc(F)cc1)[C@H]1[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]2[C@H]2c3ccccc3C=NN21 15989795 ZESFOJLOHYIQFI-KAOXLYBCSA-N 473.891 4.241 0 40 JIAB Cc1ccc2nc(SCC(=O)N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)nc(=O)n2c1 16689497 JRNGTRGUPNUSTQ-SFHVURJKSA-N 479.562 4.069 0 40 JIAB CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 17044578 KHJQVEMLSSPMAM-NOHMWWQBSA-N 494.592 4.056 0 40 JIAB biogenic COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCc3cc(Cl)ccc3OC)nc2c1 18437868 HRPJNQGRAHCTPY-QGZVFWFLSA-N 474.966 4.316 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2c1C 19234234 MRXLOGXGCFCOPJ-MHZLTWQESA-N 476.584 4.327 0 40 JIAB CN(c1ccccc1C(=O)N1CCN(c2cccc(Cl)c2)CC1)S(=O)(=O)c1ccccc1 19856971 ACHIYURNFPFDDT-UHFFFAOYSA-N 469.994 4.128 0 40 JIAB C[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1)c1ccc(Br)cc1 20013519 UUSQOHRRXLKNPY-HNNXBMFYSA-N 461.381 4.100 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3Cl)cc2c1 20109224 MTDITIBBWXNTPW-UHFFFAOYSA-N 499.011 4.337 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(C)c(C)c3)n(Cc3ccc(C)cc3)c(=O)c2n1 20981569 IBXLPJCRZKISBK-UHFFFAOYSA-N 461.591 4.317 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)Nc3ccccc3F)cc(=O)n21 21800928 OJPFTGVUDNENRO-UHFFFAOYSA-N 470.892 4.487 0 40 JIAB CCOc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232654 MZMGNLKRCQMVRI-UHFFFAOYSA-N 472.538 4.208 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCCc3ccccc32)cc1 22247941 XNOLHWIMPCULSE-UIOOFZCWSA-N 478.614 4.169 0 40 JIAB CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O 23119159 YDESRJJDRAORLL-UHFFFAOYSA-N 452.967 4.473 0 40 JIAB O=C(CSc1ccc2ccccc2c1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 25336276 KCKNXTHHNYUFDC-UHFFFAOYSA-N 477.007 4.245 0 40 JIAB CC(C)C(=O)N1CCC(NC(=O)c2ccccc2C(=O)c2ccc(Br)cc2)CC1 25755024 ZLPABOPXMLTHNX-UHFFFAOYSA-N 457.368 4.057 0 40 JIAB CNC(=O)c1ccc(CN(CC(=O)N2CCC(Cc3ccccc3)CC2)Cc2ccco2)cc1 27574321 JGFUMKAOXJRZLI-UHFFFAOYSA-N 459.590 4.123 0 40 JIAB CCCOc1ccc(CN(C(=O)c2coc3c(C)cc(C)cc3c2=O)[C@H]2CCS(=O)(=O)C2)cc1 27748906 WSTBMJJUNKRPAS-FQEVSTJZSA-N 483.586 4.028 0 40 JIAB O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccnn1Cc1ccc(Br)cc1 32808865 BFULBBHLWJXQOB-UHFFFAOYSA-N 450.340 4.451 0 40 JIAB COc1ccccc1C(=O)COC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 32957511 DJJWNERGUULQBH-FOCLMDBBSA-N 451.500 4.148 0 40 JIAB Cc1cc(C)nc(SCc2ccccc2C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1 32973856 YANLGAPYFAUGEB-UHFFFAOYSA-N 459.575 4.436 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)[C@H](C)C1 35369247 SABMLPUCQMUYOZ-IAGOWNOFSA-N 482.556 4.030 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(CCC(=O)N3CCC(Cc4ccccc4)CC3)nnc12 35528763 GYVABUOCWCBFRF-UHFFFAOYSA-N 477.634 4.320 0 40 JIAB CN1C(=O)/C(=C/c2cn(CCOc3ccccc3)c3ccc(Br)cc23)NC1=S 39556594 CTUJKCUJTUBHOB-WQRHYEAKSA-N 456.365 4.170 0 40 JIAB C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2csc(Cc3ccccc3)n2)C1=O 40116354 RQRBVZASKMZTMH-NRFANRHFSA-N 456.365 4.464 0 40 JIAB CCOC(=O)C[C@H](c1ccccc1)C1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)CC1 40139344 YVQUZQNRURNBKY-HXUWFJFHSA-N 494.009 4.264 0 40 JIAB O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1 49421161 JBVREQLXAXOOHE-QGZVFWFLSA-N 480.540 4.463 0 40 JIAB O=C(CSc1nnc(CCc2nc3ccccc3s2)o1)N1CCN(c2ccccc2F)CC1 56903057 OMBWMNZJUIXONF-UHFFFAOYSA-N 483.594 4.045 0 40 JIAB CCOC(=O)C1=C(CN2CC=C(c3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 67286188 ARQYSAXBFRIYLZ-QHCPKHFHSA-N 496.405 4.410 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2Cc2ccc(F)cc2)cc1OC 67689764 MXCARLSDVOSUFY-UHFFFAOYSA-N 485.562 4.393 0 40 JIAB CN(C)S(=O)(=O)c1cc(C(=O)N2CCc3[nH]c4c(Br)cccc4c3C2)ccc1Cl 83851293 BKWOVZVTJDLXQB-UHFFFAOYSA-N 496.814 4.033 0 40 JIAB C[C@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1 89369000 ZZECNUFEABPIDZ-JOCHJYFZSA-N 461.631 4.166 0 40 JIAB COc1ccc(/C=C2\C(=O)N(CN3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)c3cc(Cl)ccc32)cc1 100788667 HSJDLDYUULZXCD-GZCLZRKSSA-N 487.987 4.474 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)cc1 222984518 LKSBZTLZWLFHAV-UHFFFAOYSA-N 462.980 4.201 0 40 JIAB CCOCCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223367564 FWWPNSJPHMJEOC-HHHXNRCGSA-N 460.574 4.378 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)N[C@H](C)COc2ccccc2OC)cc1OC 223458145 PKICQYNAZGQXBU-MNTXUITRSA-N 496.585 4.129 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)cc1C 223462698 CZHATGMJSSFQEP-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(Cl)cc1 223498870 NNOLTEJXJRGUFB-VWLOTQADSA-N 468.956 4.290 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 223644738 DKODVXLBBJOCTR-DEOSSOPVSA-N 477.605 4.095 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1 223747304 RPWOTMKKWBFMKT-UHFFFAOYSA-N 458.967 4.115 0 40 JIAB C[C@@H](C(=O)NCCOc1ccc(Cl)cc1)N(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O 223779714 KJGRGAILHCHHEO-SFHVURJKSA-N 488.993 4.482 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N(C)Cc1ccc(Cl)cc1 224022934 JUTVRFIDLQYTHM-UHFFFAOYSA-N 465.015 4.114 0 40 JIAB Cc1cc(C)cc(OCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC(C)C)c1 224724962 GLNAYBSKNMWIKE-SFHVURJKSA-N 461.400 4.387 0 40 JIAB Cc1ccc(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C 224825410 UETXWCVMVMKMDH-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1 224827971 KIMCTFNRICJBBA-UHFFFAOYSA-N 471.667 4.152 0 40 JIAB COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cc(C)n(-n3cnnc3)c2C)cc1Cl 224952041 QEZVTZCIKTUZDW-FGZHOGPDSA-N 479.997 4.242 0 40 JIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 225062579 SUNKJOCAAIZYSB-INIZCTEOSA-N 481.818 4.467 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 225204141 JWAQDBZAIHLDPV-INIZCTEOSA-N 461.400 4.289 0 40 JIAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 225393955 LIXKGCLKSVQLAR-NSHDSACASA-N 471.391 4.305 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccn(-c3ccccc3)c2)cc1 225411862 AQJFUEZYSMILHT-RPWUZVMVSA-N 489.626 4.421 0 40 JIAB Cc1ccc2c(c1)O[C@H](C(=O)Nc1nnc(-c3ccccc3)s1)CN2S(=O)(=O)c1ccccc1 225436214 HSHFYWUJABXCIT-NRFANRHFSA-N 492.582 4.109 0 40 JIAB CN(C(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 226004976 ONXJMXLCJRYEIN-UHFFFAOYSA-N 473.392 4.303 0 40 JIAB Cc1cc(C)n(CCCC(=O)N2CCC[C@]23CO[C@H]2c4ccccc4O[C@@](C)(CCC(=O)O)[C@@H]2C3)n1 257321858 WDOXEWLVNUOJSW-DRBLOIPVSA-N 495.620 4.435 0 40 JIAB Cc1ccccc1CC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCN(C)CC2)CC1 257323540 WKTJQIHICXBPMC-UHFFFAOYSA-N 498.067 4.043 0 40 JIAB CCOc1cccc(N(CC(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)c1 260793593 LNVJDTDZUHOCGQ-NRFANRHFSA-N 460.596 4.050 0 40 JIAB CC(=O)c1cccc(N(CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S(C)(=O)=O)c1 408609666 PPSQQWOBNLWTKN-UHFFFAOYSA-N 484.961 4.178 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 408640674 BKYPHMCRKNWKFJ-DQRQGCJXSA-N 462.933 4.084 0 40 JIAB Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1Br 408701678 CKNNHPFEAOFAOI-UHFFFAOYSA-N 451.386 4.493 0 40 JIAB CCOc1cc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc(Br)c1OCC(N)=O 409003574 SVJCEUDXUJUZDT-UHFFFAOYSA-N 492.395 4.358 0 40 JIAB CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cccs3)C2=O)ccc1Cl 409154275 GKOMHHXZNJDRHH-OQLLNIDSSA-N 450.925 4.253 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1C 409359314 NANRTISGRFQNDZ-LLVKDONJSA-N 482.368 4.483 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)NCCSCc2ccccc2Cl)S(C)(=O)=O)c1 409407772 HNHKKMOXOAUUDL-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)N(C)C3CCN(C)CC3)CCOCC2)cc1 585262877 BPEULWNQSJWGHN-UHFFFAOYSA-N 454.586 4.393 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3ccc4c(c3)CCC4)CCO2)C1=O 643556015 GAIXRNPJPATREA-GDLZYMKVSA-N 476.617 4.040 0 40 JIAB CCN1CCCCN(C(=O)c2cccc(OC)n2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584357 NUZNPVYUBSSTKF-FQEVSTJZSA-N 453.583 4.282 0 40 JIAB COc1ccc(C(=O)[C@H](NCc2cccc(-c3nccs3)c2)c2oc(C)cc(=O)c2O)cc1 1547139181 LPPTYMPKGPBEAS-NRFANRHFSA-N 462.527 4.500 0 40 JIAB biogenic CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)c1ccc(F)cc1 720044 DOGUECGLYVKGTR-UHFFFAOYSA-N 479.595 4.239 0 40 JIAB CCOc1ccc(NC(=S)N(CCN(C)C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 880628 MVQQBHODTSAWTE-UHFFFAOYSA-N 452.624 4.304 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)n1-c1ccccc1OC 915840 RNZJFEHZOPPTNF-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)c1 929554 NPECQVGTBJNFNR-LBPRGKRZSA-N 469.592 4.212 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(CCc2ccccc2)C(=O)Cn2nnc3ccccc32)o1 1339147 ZBGCANJOCPQRGP-MHZLTWQESA-N 497.555 4.055 0 40 JIAB Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 1773812 HZYUHKRJILKWRN-UHFFFAOYSA-N 454.552 4.000 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(Cl)cc2Cl)cc1 3256815 ROVHZLKHKOJYLM-ZDUSSCGKSA-N 473.378 4.208 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC(c2ccccc2)c2ccccc2)c1 3400713 IRJCYQZNUUWHOO-UHFFFAOYSA-N 463.603 4.057 0 40 JIAB COC(=O)c1ccccc1NC(=S)N[C@H](NC(=O)c1ccc(C)cc1)C(Cl)(Cl)Cl 4017681 YDICVFLEWDSLTH-KRWDZBQOSA-N 474.797 4.194 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc(Cl)cc1 4109705 VEBQEYKXUZUSNE-UHFFFAOYSA-N 468.966 4.022 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)cc2c1 6198074 YBBSXDRUVXYULH-DEOSSOPVSA-N 460.557 4.230 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCN3CC)C(=O)NCc3ccccc3)cc2c1 8582617 SQNYOHXXSNGYKZ-QHCPKHFHSA-N 462.594 4.123 0 40 JIAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(C)cc3)oc3ccccc23)n1 8611962 RFRPNRLMSWNDMQ-UHFFFAOYSA-N 483.933 4.462 0 40 JIAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1ccccc1Cl)C(=O)NCc1ccc2c(c1)OCO2 8708544 JBBRSGOVGLGCRL-OAHLLOKOSA-N 485.997 4.047 0 40 JIAB Cc1nc2cc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)ccc2o1 8861819 YVMITNQWWGRZFN-GOSISDBHSA-N 467.526 4.444 0 40 JIAB COc1ccc(-c2nnc(S[C@@H](C)c3nc4ccccc4c(=O)[nH]3)n2C[C@H]2CCCO2)cc1 9166730 NEXZOPZWJQEPFY-MAUKXSAKSA-N 463.563 4.223 0 40 JIAB CC(C)CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc21 9174130 WWWHUZASUAHFHY-UHFFFAOYSA-N 474.579 4.056 0 40 JIAB CCCCc1ccc(-n2nnnc2SCCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 9256009 VXFVGLTWPLSCJF-UHFFFAOYSA-N 464.595 4.253 0 40 JIAB CCSc1nc(=O)c2c([nH]1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Br)c1 9415351 IIJGOADXXQAZQF-OAHLLOKOSA-N 464.385 4.427 0 40 JIAB CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCc1cc(OC)c(OC)c(OC)c1 9470924 QQIGVLLZYWYGAS-UHFFFAOYSA-N 481.549 4.144 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)c1ccc(-n2nc(C)cc2C)cc1 9493500 AAHTXHYQILSBOH-UHFFFAOYSA-N 464.566 4.375 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(=S)[nH]c3c2)CC1 9508705 GXWFECCGHNXSQN-UHFFFAOYSA-N 472.570 4.019 0 40 JIAB CC(C)(C)c1ccc(-c2nnc(SCC(=O)N3CCCC[C@H]3C(N)=O)n2C2CCCC2)cc1 9594136 YEZZDKNVJKRLBU-FQEVSTJZSA-N 469.655 4.316 0 40 JIAB CCCn1c(CCC(=O)N[C@@H](C)c2ccccc2OC)nc2cc(S(=O)(=O)N3CCCC3)ccc21 9594663 PSIOHKCSZFWNCK-IBGZPJMESA-N 498.649 4.049 0 40 JIAB COc1ccc(NC(=O)C2CCC2)cc1S(=O)(=O)Nc1cc(C)ccc1Br 9714133 WVWYDJYTXUAPNJ-UHFFFAOYSA-N 453.358 4.306 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc3c2=O)cc1 9856787 SLMSAUVZZNNXFM-UHFFFAOYSA-N 466.946 4.435 0 40 JIAB COc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3F)n2C2CC2)n1 9884065 OZFASPUWBLCICH-UHFFFAOYSA-N 464.530 4.231 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC 10111051 VBGPYADZRZCWAC-UHFFFAOYSA-N 474.623 4.021 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1CCCc2ccccc21)S(=O)(=O)c1ccccc1 10449502 MBTMQTKMBUGNAE-UHFFFAOYSA-N 450.560 4.178 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1 10692252 UUISLPQHEJWGCG-OAHLLOKOSA-N 455.407 4.413 0 40 JIAB COC(=O)c1ccc(OCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(OC)c(OC)c2)cc1 10794788 PDQZZJKLERMKRR-HXUWFJFHSA-N 480.542 4.309 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1C 12267505 XFXMWVNJYFAXQX-UHFFFAOYSA-N 461.877 4.135 0 40 JIAB COc1ccc([C@H](NCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)C2CC2)cc1 12522905 FYWVWFXXIOBFNU-HSZRJFAPSA-N 463.500 4.230 0 40 JIAB Cc1cc(=O)oc2cc(OCc3ccc(C(=O)N4CCN(Cc5ccncc5)CC4)cc3)ccc12 12558009 ATVOQLVCCREAND-UHFFFAOYSA-N 469.541 4.033 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 12560745 FPWCABGNUSDECV-UHFFFAOYSA-N 480.420 4.367 0 40 JIAB Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccs4)C[C@H]2C(=O)N3)c1C 12604795 GFKYAOVBLNPPQW-AVRDEDQJSA-N 459.571 4.387 0 40 JIAB biogenic,in-vitro COc1ccccc1CN(C(=O)C(=O)Nc1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccccc1 12641712 NRFXVQFSMMBGQF-DEOSSOPVSA-N 473.573 4.319 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)c2ccccc2OCc2ccccc2)N2CCOCC2)cc1OC 12767646 ZSABACMAWHQWAH-RUZDIDTESA-N 490.600 4.476 0 40 JIAB COc1ccc(N(CCC(N)=O)C(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 12781888 HIRYLQPALVGOPX-UHFFFAOYSA-N 478.599 4.368 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)N(Cc1ccc(F)cc1)C1CC1 12845822 BSJTYYQHXJDOCJ-UHFFFAOYSA-N 450.963 4.071 0 40 JIAB O=C(O)CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1cccs1 12978169 QRFQUVLUXFIROX-IBGZPJMESA-N 456.593 4.327 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc3n(Cc4ccc(C)cc4)c4ccccc4n23)cc1 13084148 OKDKEDWLZHPWFN-UHFFFAOYSA-N 471.586 4.458 0 40 JIAB O=C(NC[C@@H](c1ccc(F)cc1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 13109603 YYJHQGJOIFJPEI-SANMLTNESA-N 470.548 4.482 0 40 JIAB CCOc1ccc(OCC(=O)O[C@H](C)C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)cc1 13109713 JHJRABVBYKYJLK-CYBMUJFWSA-N 462.474 4.436 0 40 JIAB CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13495492 XLDXGMDWWJWLPC-GOTSBHOMSA-N 464.614 4.379 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13505997 GBYCDDVCDPUESV-XMMPIXPASA-N 495.601 4.221 0 40 JIAB C[C@H]1c2cc3c(cc2CCN1[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O)OCCCO3 13576973 GRPZIRYHAHMQKL-IFXJQAMLSA-N 460.452 4.118 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccc(F)cc2)cc1 13672042 QJHMDYFVKZPOPS-UHFFFAOYSA-N 454.523 4.009 0 40 JIAB CCCCn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs/c1=N\c1ccccc1 13751638 AJZJPTXMJAJFIN-VHXPQNKSSA-N 457.621 4.270 0 40 JIAB O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NC(=O)NCCC1=CCCCC1 14159430 FLICOBDYNPZZBT-UHFFFAOYSA-N 461.897 4.210 0 40 JIAB CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cc(Cl)ccc1Cl 14401031 HQNKDPWLSSOJAY-UHFFFAOYSA-N 488.412 4.028 0 40 JIAB Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]2[C@@H]2CCCN21 16007657 ZKZUDSGOXJNPSH-UAKAABGRSA-N 470.356 4.041 0 40 JIAB CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccs3)co2)s1 16047905 HIYAZJBKVVSGJB-UHFFFAOYSA-N 465.578 4.439 0 40 JIAB Cc1ccc(OCc2nc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cs2)cc1 16236929 ALXRJRXFJQLXPM-UHFFFAOYSA-N 479.558 4.250 0 40 JIAB CCCOC(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)cc(C)c2OC)cc1 16678235 YDPPOSUUVMMHTR-UHFFFAOYSA-N 465.369 4.460 0 40 JIAB COc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc(OC)c1OC 16955729 RWFZUASNVGSGLM-UHFFFAOYSA-N 450.314 4.246 0 40 JIAB O=C(COc1ccc(Cl)c2ccccc12)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O 17360584 LRYYPPTUPQHJEQ-UHFFFAOYSA-N 460.939 4.001 0 40 JIAB CCN1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)CC1 17365827 IHPMJQAXPZTCNF-UHFFFAOYSA-N 486.403 4.242 0 40 JIAB CN(C)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)c2c[nH]c3ccccc23)c1 17910893 IBQHECOXVJDVMT-FQEVSTJZSA-N 453.589 4.042 0 40 JIAB Cc1ccc(Cl)cc1N1CCN([C@H](c2cccnc2)c2nnnn2C2CCCCC2)CC1 19214573 XJYRYUOGCGZHDF-HSZRJFAPSA-N 452.006 4.447 0 40 JIAB Cc1cccc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c12 19236479 YNQVQTMYXPGNFJ-AREMUKBSSA-N 462.557 4.019 0 40 JIAB O=C(N/N=C/c1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)c1n[nH]c(=O)c2ccccc12 19326751 WUZAZXPEDFVXRP-WKULSOCRSA-N 488.507 4.345 0 40 JIAB CN1CCN(CCCn2c(-c3ccc(Br)cc3)cn3c4ccccc4nc23)CC1 19363005 HXBVBVNVGQSFMG-UHFFFAOYSA-N 452.400 4.356 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 19934658 CTGQMNQBNWVKJP-LJQANCHMSA-N 468.575 4.085 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(Br)cc3)CC2)cc1 20018304 ONMNJTDGZIHBDI-INIZCTEOSA-N 495.439 4.126 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1OC 20020058 SUYGCVHOAQZNRI-GOSISDBHSA-N 484.574 4.069 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1)c1ccccc1 20111247 CQWJQCADRVUBJE-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB COc1ccc(OC)c(N(CC(=O)NC(C(C)C)C(C)C)S(=O)(=O)c2ccc(C)cc2)c1 20235950 BJFUAIKMIBBZGZ-UHFFFAOYSA-N 462.612 4.004 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20235990 XVPOQCJVZFIQTA-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(F)cc2)c1 20449603 JRVAHQJTLMQKQD-HNNXBMFYSA-N 470.522 4.235 0 40 JIAB CC[C@@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 20460078 LRANQCZSGNZLKG-LJQANCHMSA-N 474.970 4.344 0 40 JIAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@H]2c2ccccc2OC(F)(F)F)c1 20740022 WKNNVNNYDZHQKK-LJQANCHMSA-N 460.412 4.275 0 40 JIAB Brc1ccc2c(c1)OCCOCCOc1cc(Br)ccc1OCCO2 21548779 ZOGGPWHWLDXMKP-UHFFFAOYSA-N 474.145 4.457 0 40 JIAB CCOC(=O)C1=C(COC(=O)c2ccc(-c3ccccc3)cc2)NC(=O)N[C@H]1c1ccccc1 21548950 PGHTWAFAXBRGRK-DEOSSOPVSA-N 456.498 4.382 0 40 JIAB COc1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1Cl 21763134 KQZKDUZGEAJGEW-UHFFFAOYSA-N 471.863 4.161 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697659 KMRGDQFOXKCDKF-RUZDIDTESA-N 485.987 4.213 0 40 JIAB COC(=O)C1=C(C)N[C@H]2S/C(=C\c3cccc(O)c3)C(=O)N2[C@@H]1c1ccc(OC(C)C)c(OC)c1 22756322 IFYLWMLOHGCQSC-VJVALDBGSA-N 496.585 4.179 0 40 JIAB C[C@@H]1CN(CCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)c(Cl)c2)C[C@@H](C)O1 23991087 UHOGSRPPULZRHB-HUUCEWRRSA-N 486.421 4.232 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(N4CCCC4=O)c3)cc2)cc1 24289643 CVVQPSWOZPQRML-UHFFFAOYSA-N 479.558 4.265 0 40 JIAB 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CCCc1sc2nc(SCC(=O)N3CCOCC3)n(-c3ccc(CC)cc3)c(=O)c2c1C 409121308 WCJSZTMPBVTQAU-UHFFFAOYSA-N 471.648 4.221 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2cccnc2)C1=O)Nc1ccc(Br)c(Cl)c1 409203646 WZSRFSVYJOQFSG-MKMNVTDBSA-N 452.717 4.173 0 40 JIAB Cc1cccc(-c2nnc3n2C[C@H](C(=O)N2C[C@H]4CC[C@H]2[C@@H]2CN(Cc5ccccc5)C[C@@H]42)CC3)c1 656425209 ATPNXPKMRIGSQO-SEFGFODJSA-N 481.644 4.185 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nnc(COc3ccccc3C)n2C[C@@H]2CCCO2)cc1 904837 CNUYGVYVPDKOIL-NRFANRHFSA-N 495.605 4.034 0 40 JIAB O=C(CN1C(=O)S[C@@H](Cc2ccccc2)C1=O)Nc1ncc(Cc2ccc(F)cc2)s1 1255082 GPBFFCJMFUGZSB-SFHVURJKSA-N 455.536 4.118 0 40 JIAB COC(=O)c1c(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCCCC2 2210044 RRGCFWAKKAAANA-UHFFFAOYSA-N 492.619 4.346 0 40 JIAB O=C(CCn1c(=O)c2sccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccccc1Cl 2686614 WPOUMNORHGCHGR-UHFFFAOYSA-N 488.396 4.286 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(Cl)cc3c2=O)cc1 2693208 RPDCMWUVNXLKMK-UHFFFAOYSA-N 482.945 4.135 0 40 JIAB O=C(C[C@@H]1C(=O)N(c2ccc(F)cc2)C(=O)N1Cc1ccc(F)cc1)Nc1ccc(F)cc1 2728844 DFQZKEMAFYFGSI-OAQYLSRUSA-N 453.420 4.470 0 40 JIAB O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1ccc(Br)cc1 3220447 JNUKEDKOFOOGAU-UHFFFAOYSA-N 481.755 4.229 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)Nc3ccccc3)cc2c1 6078349 QDRGQGIWXCFRNR-UHFFFAOYSA-N 452.624 4.468 0 40 JIAB COc1c(Br)cc([C@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)cc1Br 8429897 PLOYHUSTYYBLJO-HNNXBMFYSA-N 487.217 4.124 0 40 JIAB Nn1c(SCc2nnc(-c3ccc(Br)cc3)o2)nnc1-c1ccc(Cl)cc1 8659360 JSVWCWIQOYMEIG-UHFFFAOYSA-N 463.748 4.417 0 40 JIAB Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)c(C)c1 8724893 NZXZPLYHNUINNR-MRXNPFEDSA-N 480.619 4.431 0 40 JIAB O=C(COC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccc(Cl)cc1 8774404 BLMIPTLLFFUPRE-UHFFFAOYSA-N 450.878 4.051 0 40 JIAB CC[C@H](c1nnc(S[C@@H](C)C(=O)N2CCc3ccccc3C2)n1Cc1ccccc1)N(C)C 8849963 BEUOCHDCAHZNFE-WMZHIEFXSA-N 463.651 4.405 0 40 JIAB COc1ccc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)cc1S(=O)(=O)N1CCCC1 8879532 OHGPXDFNAAOXLT-JOCHJYFZSA-N 488.656 4.391 0 40 JIAB CC(=O)[C@H]1[C@@H](C(=O)c2ccncc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N12 9088060 CWOOILYRPZLLAA-PSELDJGJSA-N 469.928 4.297 0 40 JIAB COc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2OC)cc1OC 9119440 BGBCRLNQTGGJCF-UHFFFAOYSA-N 477.542 4.142 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N[C@@H](C)c1ccc(Cl)c(Cl)c1 9173406 RIARUKGEGJOIIW-LBPRGKRZSA-N 458.773 4.403 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237850 OKLCCFPNBYBSAJ-RTBURBONSA-N 488.411 4.454 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(c3ccco3)=NN2S(C)(=O)=O)cc1 9260651 HOEHWDCHUUSWJE-JOCHJYFZSA-N 462.531 4.252 0 40 JIAB COc1ccccc1OCCn1cc(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc21 9310138 OZXWXOZLDSMCOX-XYGWBWBKSA-N 467.550 4.499 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9412187 GEFCIEZPQGZGBA-SFHVURJKSA-N 478.599 4.386 0 40 JIAB O=C(COC(=O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3)NCc1ccco1 9465772 RPDVCYQENBGXDH-UHFFFAOYSA-N 465.556 4.397 0 40 JIAB CCc1ccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(C(=O)NCC(F)(F)F)cc2)cc1 9469781 PUUZOFVLRHCYPZ-UHFFFAOYSA-N 491.535 4.327 0 40 JIAB Cc1nc(Sc2nc(CN3CCC(C)CC3)nc3sc(C)c(C)c23)sc1CC(N)=O 9575373 QCVXXGSJGGYPGF-UHFFFAOYSA-N 461.682 4.484 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1 9594083 YQHNKRCQJLPKSG-UHFFFAOYSA-N 459.937 4.324 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N2CCS[C@H]2c2ccccc2F)C1=O 9620529 NYVBTPJUYDHTKX-WIOPSUGQSA-N 463.534 4.020 0 40 JIAB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N1CC(=O)Nc2ccccc21 9788878 SGMJLMOOZNGDGO-AWEZNQCLSA-N 458.547 4.227 0 40 JIAB COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C/c4ccc(C(=O)O)cc4)c(=O)n31)c1ccccc1CC2 9805467 AFHTZALMMQUULM-OCEWKHMESA-N 494.572 4.026 0 40 JIAB COC(=O)c1ccc2c(=O)[nH]c(CSc3nnc(-c4cccc(C)c4)n3Cc3ccco3)nc2c1 9822550 KJMIHCOQJJXGDU-UHFFFAOYSA-N 487.541 4.210 0 40 JIAB O=C(CCCOc1ccc(Br)cc1)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1 10223506 BBFBLUZTWUCTJC-UHFFFAOYSA-N 495.317 4.087 0 40 JIAB COc1cc(CCC(=O)Nc2ccc(-c3csc(N4CCOCC4)n3)cc2)cc(OC)c1 10661310 CSNKTUIYBLCYSY-UHFFFAOYSA-N 453.564 4.235 0 40 JIAB COc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)nc12 12344993 WUZIAGDYFHNJLJ-CHWSQXEVSA-N 496.010 4.009 0 40 JIAB O=C(NCC(=O)N1CCc2sccc2[C@H]1c1cccs1)c1ccc(Br)o1 12795723 DUQIXHMKDSDWFB-KRWDZBQOSA-N 451.367 4.069 0 40 JIAB Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1 12998020 RMLYZGBSGBUSHG-UHFFFAOYSA-N 482.364 4.136 0 40 JIAB O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 13117934 VDZFNDINWMVULX-UHFFFAOYSA-N 497.573 4.376 0 40 JIAB C[C@H](NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1)c1ccc2c(c1)OCO2 13120655 VMCRQLWAMHKYAP-KRWDZBQOSA-N 473.558 4.087 0 40 JIAB CCCn1c(CCC(=O)N[C@@H](C)c2ccccc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13120940 ZMPLIPJEDGGRBO-IBGZPJMESA-N 468.623 4.041 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(OCC)c(OCC)c1 13137193 QKZPSZZEPWNVHA-UHFFFAOYSA-N 476.595 4.310 0 40 JIAB Cc1nc(COc2ccc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)cc2)cs1 13163844 VBANZHHRBQFEBU-UHFFFAOYSA-N 479.558 4.250 0 40 JIAB CC(=O)Nc1ccc(N(C(=O)Cc2cccs2)[C@H](C(=O)NC2CCCC2)c2ccncc2)cc1 13497770 QAHVOQQCPGNIKZ-VWLOTQADSA-N 476.602 4.477 0 40 JIAB COc1ccc([C@H](c2nnnn2Cc2cccs2)N2CCN(c3cccc(C)c3C)CC2)cc1 13505311 VBJXSZSQMCTTCV-RUZDIDTESA-N 474.634 4.320 0 40 JIAB COCCn1nnnc1[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2cc(Cl)ccc2C)CC1 13561832 VKEHFCWXWPAJNG-NRFANRHFSA-N 494.949 4.212 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 13675707 FIXGUCMPMUPEHC-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB COc1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3SCc3ccccc3)C2=O)cc1 14067956 JZKFJRRDSOIBGH-AREMUKBSSA-N 475.570 4.393 0 40 JIAB Cn1c(SC[C@H](O)COc2cc(Cl)ccc2Cl)nc2sc3c(c2c1=O)CCC3 14251387 ISQHEANVHLEZBI-LLVKDONJSA-N 457.404 4.323 0 40 JIAB CCOc1ccc(N2C(=O)CN(c3ccc(OC)cc3OC)C(=O)[C@@H]2c2cccs2)cc1 15412931 NTCYSVXKUJAFEI-QHCPKHFHSA-N 452.532 4.285 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(Cl)cc2)cc1 16691639 JXOQCTKJDHUYRE-GSHUGGBRSA-N 462.999 4.239 0 40 JIAB CCCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1 17208557 LWJHGSOOVDAYQY-UHFFFAOYSA-N 475.618 4.124 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)C3=COCCO3)c2-c2nc3ccccc3s2)C1 17297169 VELVCTWBSNFTID-UHFFFAOYSA-N 471.560 4.366 0 40 JIAB Cc1ccccc1C(=O)N[C@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccccc2)C1=O 19939390 JJNDAIKWADAGOG-XMMPIXPASA-N 451.448 4.473 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cc1Cl 20015319 FPLGHIVUEXDSQM-UHFFFAOYSA-N 468.856 4.156 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2C)cc1 20020065 OWVLYALYEQMXLI-GOSISDBHSA-N 454.548 4.061 0 40 JIAB COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)c(OC)c1 20247547 FZIONECRMXQQHY-UHFFFAOYSA-N 469.588 4.264 0 40 JIAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4ccc(CN5CCOCC5)cc4)c12)OC(C)(C)CC3 20759319 WYMWSGQRBUDAKJ-UHFFFAOYSA-N 492.572 4.055 0 40 JIAB biogenic C[C@H](OC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCc2ccccc21 21450740 LQXOIISZOGEWHT-KRWDZBQOSA-N 454.954 4.103 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)cc1 22527475 VGEIXEYAJHQSAH-KBMIEXCESA-N 480.586 4.060 0 40 JIAB COC(=O)c1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(C)cc2)cc1 23119068 VYQXBCCRCFJTRI-JOCHJYFZSA-N 477.538 4.421 0 40 JIAB COc1cccc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3[C@H]2CCS(=O)(=O)C2)c1 23128238 UWUVQHPXAPEJSJ-IBGZPJMESA-N 476.558 4.027 0 40 JIAB COc1ccc(COC[C@H](O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 24095738 RIHNBGGBWJYEPO-JOCHJYFZSA-N 475.994 4.117 0 40 JIAB CN(CCOc1ccc(F)cc1)C(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl 24386951 GEZKFDAREZBSNN-UHFFFAOYSA-N 476.957 4.455 0 40 JIAB COc1ccc(C(=O)OCc2noc(-c3cccs3)n2)cc1S(=O)(=O)Nc1ccc(C)cc1 25054416 XJXCUQDTMKKACZ-UHFFFAOYSA-N 485.543 4.273 0 40 JIAB Cc1cc(C(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)c(C)n1Cc1ccccc1 27029786 IZKFXURHFSGCPI-UHFFFAOYSA-N 463.559 4.477 0 40 JIAB CC[C@H](C)c1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CCCC4)cc1 32747292 CGGHHNDLIFRRFF-SFHVURJKSA-N 494.661 4.321 0 40 JIAB CC[C@H](c1nnc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)n1Cc1ccccc1)N(C)C 32842517 RCVVRRGXAGHYGP-WIYYLYMNSA-N 492.649 4.195 0 40 JIAB COc1ccc(OC)c(CCC(=O)Nc2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1 32913558 HZRYLJIAUFYXAU-UHFFFAOYSA-N 458.380 4.044 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C[C@H](NC(C)=O)c1ccccc1Cl 32922327 ORXBAQWBZGABIW-FQEVSTJZSA-N 490.000 4.180 0 40 JIAB COc1ccc(CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1OC 32958676 ZHVHPOSKBYTGDH-HSZRJFAPSA-N 491.975 4.496 0 40 JIAB COc1ccccc1CN1CCc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)nc(O)c2C1 33331793 ZRANAKGGMILGHM-UHFFFAOYSA-N 478.618 4.405 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)Nc1ccc(N3CCCC3=O)cc1)CC2 35354758 YDGIQDHELIPFKJ-MHZLTWQESA-N 491.613 4.478 0 40 JIAB CCOc1ccc(C(=O)NCC(=O)Nc2ccc(CN3CCCCCC3)cc2)cc1OCC 40156137 UYVFAYUMAFVBGM-UHFFFAOYSA-N 453.583 4.229 0 40 JIAB COc1cccc([C@@H](C)N(C(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c2cnn(C)c2)c1 48311944 FUIJGSMZWYUAOU-HXUWFJFHSA-N 496.633 4.401 0 40 JIAB Cc1cc(I)ccc1NC(=O)CSc1nnc(COc2ccccc2)o1 59200415 KTHCRWDDGKCWJI-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nnc(C(=O)Nc2ccc(Br)c(C)c2)c1C 67322139 QHBVXEDGSDIHQU-UHFFFAOYSA-N 492.761 4.210 0 40 JIAB COc1ccc(Nc2cnn(C34C[C@@H]5C[C@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1OC 101255419 XQUMBCROPUIPGX-FCZYIYOXSA-N 473.957 4.428 0 40 JIAB Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccccc2Br)c1 102820926 GXPBEAKRSFWJFR-LJQANCHMSA-N 467.323 4.498 0 40 JIAB C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 103013278 QRTCHJIMWRYDOL-WGTRGBAJSA-N 489.934 4.019 0 40 JIAB COc1ccc(-c2nc3c(s2)CN([C@H](C(=O)O)c2cn(CC(=O)O)c4ccccc24)CC3)cc1 106315729 BOYFKCPUCBKBMM-QHCPKHFHSA-N 477.542 4.042 0 40 JIAB CC(C)Oc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Br 106757589 KTOPFILCFUUIAD-BOPFTXTBSA-N 467.385 4.285 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(C)(=O)=O)cc1 216403535 DBZIDOMLJGOTIA-ZDUSSCGKSA-N 478.920 4.401 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 224029167 QTMHONDMQZJPRL-UHFFFAOYSA-N 465.015 4.276 0 40 JIAB COc1ccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 224123068 XXITVYRKUORDAF-MRXNPFEDSA-N 477.399 4.169 0 40 JIAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1 224272442 UHHPMINWJRGSAI-KRWDZBQOSA-N 492.663 4.481 0 40 JIAB Cc1ccc(OCCNC(=O)C2=C(c3ccccc3)c3ccccc3N(C)S2(=O)=O)c(C)c1 224568421 GINALDDUALGZIO-UHFFFAOYSA-N 462.571 4.038 0 40 JIAB Cc1cccc(N(CC(=O)NCc2cccc(CN3CCCCC3)c2)S(=O)(=O)c2ccccc2)c1 224647967 WQDKDBRHIIJXKK-UHFFFAOYSA-N 491.657 4.493 0 40 JIAB Cc1ccc(Cl)cc1N(CCCC(=O)NCc1ccccc1CN1CCCC1)S(C)(=O)=O 224776329 KLYBRIGFURMEFV-UHFFFAOYSA-N 478.058 4.107 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(CC)cc1Br 224870881 HPMKDTTVVBQXHB-INIZCTEOSA-N 479.390 4.473 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1 224936943 GLNDGUWMWKRBEG-OAHLLOKOSA-N 483.392 4.333 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)ccc21 225169399 QKUIKCCEIRCTFO-UHFFFAOYSA-N 473.620 4.461 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)s1 225443282 WMVMMCGRIXSJGD-UHFFFAOYSA-N 475.832 4.015 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1Br 225545356 POCDPELDSQLPEA-UHFFFAOYSA-N 472.411 4.402 0 40 JIAB Cc1cc(N2CCCCCC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCOCC2)n1 226001937 QQMDOFHQJUJWMI-UHFFFAOYSA-N 457.619 4.339 0 40 JIAB COc1cc(-c2nc3sc(=Cc4ccc(-c5ccccc5Cl)o4)c(=O)n3n2)cc(OC)c1OC 254392519 OOGKWLIVYVSVJQ-UHFFFAOYSA-N 495.944 4.305 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)c3cnn([C@H]4CCN(C(C)C)C4)c3)CC2)n1 257273343 NGDYXJISICWAJK-QHCPKHFHSA-N 474.609 4.449 0 40 JIAB CCc1nc(S/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)O)n[nH]1 408631302 HDSXCZFLQUBORA-ODLFYWEKSA-N 465.510 4.317 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2cc(C)c(Br)cc2C)CC1=O 408646895 RAPUSYYVXXPKTB-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3c(C)cccc3C)CC2=O)cc1 408651348 AVBFLYOTBWKATD-OAQYLSRUSA-N 480.561 4.185 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3)C(=O)[C@H]2C1 408651491 CLCHDDBXPLEPGJ-VJBMBRPKSA-N 472.541 4.108 0 40 JIAB O=C(CCCC(=O)OCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Br)cc1 408668533 UJXAOAHNCNJLFJ-UHFFFAOYSA-N 453.720 4.393 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc5ccccc45)cc3)C(=O)[C@@H]21 408670025 WWPZWKKLJMAONR-VEDVITAVSA-N 468.509 4.337 0 40 JIAB CC[C@H](Oc1ccccc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 408682362 XUEFLRRIVPWAHS-NRFANRHFSA-N 458.511 4.431 0 40 JIAB Cc1cccc(CSCCNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)c1 408704880 VASZMFDWNOKJBZ-UHFFFAOYSA-N 454.617 4.487 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2SC)cc1S(=O)(=O)NCCc1ccccc1 408713777 WBQMWOIMCAKURA-UHFFFAOYSA-N 456.589 4.190 0 40 JIAB O=C1S/C(=C\c2ccc(O)c(I)c2)C(=O)N1CCOc1ccc(F)cc1 409051250 JSCQQKYXFRQFRX-YBEGLDIGSA-N 485.274 4.251 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409262197 FZFLUXKLSSOGCH-UHFFFAOYSA-N 474.966 4.153 0 40 JIAB CCc1nccn1CCOc1cccc(CN2CCC(O)(COc3ccc(F)cc3)CC2)c1 585274189 TZUAHLBOXHVIAP-UHFFFAOYSA-N 453.558 4.070 0 40 JIAB COc1cc2cc(CN(C(=S)NCCc3ccccc3)C3CCCC3)c(=O)[nH]c2cc1OC 895419 UJOYMPGJZFNYNZ-UHFFFAOYSA-N 465.619 4.407 0 40 JIAB COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 1087747 GTHXFJCXRJXGSN-UHFFFAOYSA-N 487.936 4.079 0 40 JIAB biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(Br)cc3)o2)cc1 1107625 OXBLWIUMMLMFLJ-UHFFFAOYSA-N 462.325 4.407 0 40 JIAB Cc1ccccc1[C@H](C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 1372526 HJUAPEIFRCNRHF-MUUNZHRXSA-N 493.567 4.419 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc(OC)c1OC 2411873 YSYOXQDGVMRWDP-HSZRJFAPSA-N 481.545 4.488 0 40 JIAB COC(=O)c1sc(S(=O)(=O)Nc2ccc3oc4ccccc4c3c2)c(C(=O)OC)c1C 2616209 LTWKDANYWLRLFV-UHFFFAOYSA-N 459.501 4.330 0 40 JIAB Cc1ccc(Cn2c(=O)n(CCCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1 2687408 UTXNYZHHFULMLS-UHFFFAOYSA-N 475.976 4.270 0 40 JIAB CCOc1cc2c(=O)[nH]c3c(C(=O)NCc4ccc(OC)cc4)sc(=S)n3c2cc1OCC 2689305 YSFZYKRLMJWGTC-UHFFFAOYSA-N 485.587 4.308 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)cc3C)c3ccc(F)cc3c2=O)cc1 2693448 ZTNKZGOHUGMDLW-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB O=C(NCCc1cccc(Cl)c1)C(F)(F)C(F)(F)C(=O)NCCc1cccc(Cl)c1 2748064 WTTQPAHISGYGLG-UHFFFAOYSA-N 465.274 4.282 0 40 JIAB C[C@H](OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(=O)NC1CCCC1 3335768 YPYMDDRJSAEWCT-XUDAUXSOSA-N 487.556 4.314 0 40 JIAB Cc1ccccc1SCC(=O)OCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 3416837 HBARDXJPDXTHBJ-UHFFFAOYSA-N 488.915 4.400 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C/c3ccccc3F)c2=O)=N1 6237851 VSBDPMYGTBTQAV-KZVLXBEFSA-N 469.541 4.013 0 40 JIAB COCCCNC(=S)N(Cc1ccc(OC)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O 6321888 NBAIOOHCUBMIFO-UHFFFAOYSA-N 453.608 4.067 0 40 JIAB CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1[C@H](NC(=O)c1ccccc1F)C(C)C 8884246 LBSQORYVECKQNG-GOSISDBHSA-N 490.630 4.368 0 40 JIAB Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(N4CCOCC4)cc3)nc2n1 8900328 VAIAQQBQFMETPU-UHFFFAOYSA-N 474.590 4.122 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)sc2c1CCC2 8924692 YCIHHWFZUTYKAZ-UHFFFAOYSA-N 489.575 4.212 0 40 JIAB COc1ccc(Br)cc1CN(C)c1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl 8966057 QYONQLKJRBTYHP-UHFFFAOYSA-N 474.746 4.170 0 40 JIAB COC(=O)c1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@H]2C(=O)Nc2ccc(F)cc2)cc1 9236248 UHQPBAFCSFSCEZ-NHCUHLMSSA-N 489.532 4.269 0 40 JIAB Cc1ccc2[nH]c(SCC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)nc2c1 9491624 DZEKOQYNVNAANM-UHFFFAOYSA-N 465.000 4.040 0 40 JIAB COc1cc(OC)c(C(=O)OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)cc1OC 9562644 XWSWVCBKXODZNF-IBGZPJMESA-N 498.919 4.494 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)N4CCc5ccccc5C4)ccc3c2=O)cc1OC 9575788 VYTXODSJFUQZDB-UHFFFAOYSA-N 471.509 4.441 0 40 JIAB biogenic COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2nnc(-c3ccco3)n2C)cc1 9586498 QEBKOIUGEWIAPN-UHFFFAOYSA-N 463.519 4.067 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3ccccc3)CC2=O)cc1)Nc1ccccc1Cl 9613025 HKOUTPUCDRNOSH-LJQANCHMSA-N 477.948 4.027 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(Cl)cccc1Cl 9690817 QYPWYVYPDOIJMP-SFHVURJKSA-N 493.368 4.250 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(=O)[nH]3)[C@@H](c3ccc(F)cc3)C2)cc1 10186323 LXJBQUWFDJRZJM-OAQYLSRUSA-N 466.538 4.004 0 40 JIAB CC(C)c1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(F)c(Cl)c3)[nH]c2=O)cc1 10272421 WNGBYAGHKKQZOY-UHFFFAOYSA-N 495.985 4.249 0 40 JIAB COc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1 10542384 WHTKJWFGDDLDLJ-UHFFFAOYSA-N 456.608 4.199 0 40 JIAB CCN(CC)CCN(C(=O)[C@@H]1COc2ccccc2O1)c1nc2c(OC)ccc(C)c2s1 12140904 GPCJBOIUGPIGSU-FQEVSTJZSA-N 455.580 4.128 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)N[C@@H](c2cccc(F)c2)c2nccn2C)cc1 12520065 URHWUSLTKGCIDY-CEYNDMKZSA-N 478.568 4.247 0 40 JIAB O=C(Cn1c(C(F)(F)F)nc2ccccc21)Nc1nc(-c2ccc3c(c2)CC(=O)N3)cs1 12531926 LYSWJYQGQFLWCE-UHFFFAOYSA-N 457.437 4.312 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)o3)[C@H](c3ccco3)C2)cc1 12550327 ZDUMWDZAMNXZDL-IBGZPJMESA-N 461.503 4.203 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ncc(-c4ccccc4Cl)o3)CC2)c(C)c1 12774354 AJDAWOZLHKJELV-UHFFFAOYSA-N 488.009 4.078 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 12780456 OPWSICPQZLGGIL-QFIPXVFZSA-N 496.551 4.478 0 40 JIAB COc1cccc(NC(=O)CN(C)Cc2nc3sc(C)c(-c4ccc(C)cc4)c3c(=O)[nH]2)c1 12864738 FARNIABLAKBWNO-UHFFFAOYSA-N 462.575 4.348 0 40 JIAB O=C(C1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccco2)CC1)N1CCCCC1 12875740 KAQJZZBMHWCHKL-QHCPKHFHSA-N 483.012 4.335 0 40 JIAB Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c1 12905949 WRCFQFPVEYAKSJ-UHFFFAOYSA-N 465.623 4.238 0 40 JIAB CN(C)[C@@H](CNC(=O)c1ccccc1SCC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1 12971982 UUAYUSINEZVJCM-NRFANRHFSA-N 495.576 4.318 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 12981238 WYGGPHPRAPUCIZ-JOCHJYFZSA-N 493.025 4.122 0 40 JIAB O=C(c1sccc1-c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1 12995885 AUAHKOOWRAMZKM-UHFFFAOYSA-N 491.432 4.324 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)CC2=O)c1C 13058533 OIZJCJTXJWMWFK-HXUWFJFHSA-N 460.603 4.310 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@H]2C)cc1 13063363 UQPATUTWJPHNDF-RTBURBONSA-N 468.550 4.049 0 40 JIAB COC[C@@H](C)n1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1ccccc1OC 13075478 DNWAHNWHRCQJLD-CVEARBPZSA-N 474.558 4.332 0 40 JIAB COCCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)c1C 13112342 KZRBSSKUIUCPFU-FQEVSTJZSA-N 472.586 4.303 0 40 JIAB CCC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500867 KLUUJUPDBBDJRD-VXKWHMMOSA-N 466.630 4.491 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506590 NMWCDGRGXHQJOQ-VWLOTQADSA-N 495.526 4.117 0 40 JIAB O=C(NCC(=O)N(Cc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507454 IQVOTHZFXQPPFG-AREMUKBSSA-N 491.563 4.368 0 40 JIAB CCc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1cccnc1 13508211 AOJPHQNXGMVYSA-SANMLTNESA-N 488.588 4.190 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCCc2ccccc2)c2cccc(Cl)c2)cc1 13668545 CSNMOWOKVNFEBW-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)C1)c1ccccc1 13677336 DHLVXVULCIWYBH-RDJZCZTQSA-N 455.407 4.413 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13679426 NFJSPUSIWIOSPH-UHFFFAOYSA-N 457.577 4.187 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 13680488 PNVBVQYYOKPWFV-INIZCTEOSA-N 499.416 4.351 0 40 JIAB Cc1nn(C)cc1-c1cc(C(F)(F)F)n2nc(C(=O)N(C)C34CC5CC(CC(C5)C3)C4)cc2n1 13959270 KBXRSZVIAVOTFZ-UHFFFAOYSA-N 472.515 4.498 0 40 JIAB CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccccc1SCC(=O)N1CCc2ccccc21 14201751 ICYABCYJBIMIGW-UHFFFAOYSA-N 460.555 4.369 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)c1ncnc2sc3c(c12)CC[C@@H](C)C3 14240488 NLZFIWWRJKHGBG-CYBMUJFWSA-N 465.579 4.096 0 40 JIAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)CSc2ncnc3ccccc23)CC1 14688117 JKKSLEYHZRSYPA-UHFFFAOYSA-N 478.662 4.293 0 40 JIAB CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN([C@@H](C)C(=O)Nc3cccc(Cl)c3)CC2)cc1 15623986 ULGCYFWFNPYXDT-MSOLQXFVSA-N 464.031 4.187 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2Cl)CC1 16681573 GLXYDMGNNOTLPW-UHFFFAOYSA-N 461.031 4.396 0 40 JIAB CC[C@H](C)c1ccc(S(=O)(=O)N2CCN([C@H](C)c3nnc(-c4cccs4)o3)CC2)cc1 17288193 SWKRMNPHFHUYJL-DLBZAZTESA-N 460.625 4.379 0 40 JIAB CCc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)N(C)C)cc1 18017135 WEBRAEPSXNKFBQ-DEOSSOPVSA-N 481.618 4.091 0 40 JIAB Cc1cc2cc(CN(CCN3CCOCC3)C(=S)N[C@H](C)c3ccccc3)c(=O)[nH]c2cc1Cl 19823337 BYQFGWNMHJUZEX-LJQANCHMSA-N 499.080 4.260 0 40 JIAB O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)cc1 19831887 MUYRTPZJJRLRIF-JOCHJYFZSA-N 450.966 4.133 0 40 JIAB Cc1ccccc1[C@H](NC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1ccccc1 19933670 MNZAVOOVIYBRFQ-HSZRJFAPSA-N 487.419 4.429 0 40 JIAB Nc1nc(CN2CCN(Cc3ccccc3)CC2)nc(Nc2ccc(Oc3ccccc3)cc2)n1 19944519 MCAFXXUJCKQXED-UHFFFAOYSA-N 467.577 4.308 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)Nc1ccc(F)c(F)c1 20022146 NJFGAXTWFXQERT-UHFFFAOYSA-N 472.513 4.432 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(OC)cc3)c(C)c2)cc1 20022506 YPNGNSDYYJCJNB-LJQANCHMSA-N 498.601 4.459 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCc3ccc(-n4ccnc4)cc3)ccc2C)cc1 20491618 WRGXJELGCIXOPL-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 20899867 AIKOUBNSYCFTPG-UHFFFAOYSA-N 451.367 4.308 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3ccc(C)cc3n2)c1 21100219 ZMBFIXOAKBCDKK-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccccc1 21577347 WYASUBOUEQMSLN-FMIVXFBMSA-N 454.574 4.208 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(OC)cc1 21837275 IGHVNPNUAPACFU-OAQYLSRUSA-N 450.988 4.017 0 40 JIAB CCc1ccc(NC(=O)CN2N=C(c3ccccc3F)c3cc(Cl)ccc3S2(=O)=O)cc1 21942663 WWDOLJKPZZATFF-UHFFFAOYSA-N 471.941 4.437 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)NCc1ccccc1OC(F)F 22374438 YLHKMYZIWPGWPC-UHFFFAOYSA-N 467.501 4.339 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430277 ILCDTBKWFMSTHP-UHFFFAOYSA-N 488.613 4.309 0 40 JIAB CCN(CC)Cc1ccc(NC(=S)NC(=O)c2cccc(I)c2)cc1 22578759 OTIOUOAAHFXFKB-UHFFFAOYSA-N 467.376 4.260 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3ncnc4sccc34)cc2)cc1 24835985 WVEHDAVWWODSDL-UHFFFAOYSA-N 486.600 4.232 0 40 JIAB COc1ccc(CN(CC(F)(F)F)C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 24867171 NAGQSJYBJCJVEQ-UHFFFAOYSA-N 498.567 4.394 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc(Br)c1OCC 27563729 MNPWCXNPHZDSTE-QGZVFWFLSA-N 465.348 4.079 0 40 JIAB COC(=O)c1c(NC(=O)c2sc(-c3ccccc3)nc2C)sc2c1[C@@H](C(=O)OC)CC2 28540205 BTBICKQGQXZBPB-ZDUSSCGKSA-N 456.545 4.422 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)c2ccccc2S1 28714860 FQUHPIXHWJFKSV-ZDUSSCGKSA-N 477.562 4.270 0 40 JIAB CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 28924153 GLZOODPVZJUCBW-NRFANRHFSA-N 454.324 4.046 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cc2)ccc1F 29371066 XDQZXLARQSEVHN-UHFFFAOYSA-N 496.608 4.247 0 40 JIAB O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCN(c2ccncc2)CC1 29710947 AYDFTKCDQYTALB-UHFFFAOYSA-N 450.336 4.038 0 40 JIAB CSCC[C@@H](NC(=O)C[C@H](NC(N)=O)c1cccc(Br)c1)c1nc2ccccc2[nH]1 32614230 JLZKDJZVZJKIMS-MSOLQXFVSA-N 490.427 4.036 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)c1 32772290 TXKOISIMHSSPPE-UHFFFAOYSA-N 483.615 4.064 0 40 JIAB Cc1ccccc1-c1noc(CSc2nc3[nH]ncc3c(=O)n2-c2ccc(F)c(F)c2)n1 33292220 UJQDDIKTULBXIB-UHFFFAOYSA-N 452.446 4.038 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccccc3F)n2C)c(C)c1 33735096 NKPRQDSUZJSUAK-MRXNPFEDSA-N 455.559 4.101 0 40 JIAB CCOC(=O)NC(=O)[C@@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@H](C)c1ccccc1 35142138 RMBDEWQGKJXVCR-PBHICJAKSA-N 455.536 4.326 0 40 JIAB Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2OCc2cc(=O)n3oc(C)cc3n2)c1 35448027 QEGOZTXQGOYTSG-UHFFFAOYSA-N 453.882 4.154 0 40 JIAB Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(Cc2cccnc2)C(=O)[C@H]2COc3ccccc3O2)o1 38556063 KTWRNXVBIBCYKP-FTJBHMTQSA-N 489.572 4.342 0 40 JIAB COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(C(F)(F)F)c2)CC1 57054062 BBZVUBGIYIYITL-MRXNPFEDSA-N 488.510 4.431 0 40 JIAB CCOC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccccc1Cl 57478343 SKPKZPAOOPDQEQ-DEOSSOPVSA-N 467.997 4.466 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3cc(F)ccc3Cl)c2=O)ccc1F 57494673 PWKJQPZJIJTAHT-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB O=C(CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1)NC[C@@H]1CCCO1 59489662 PFXRDNLTBUNTGC-HNNXBMFYSA-N 498.051 4.138 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1cccc(Cl)c1 67318553 FJXYLNGDPYQZDZ-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 106806496 UOMFBAXXSKTNLL-NVGWLYTESA-N 482.511 4.397 0 40 JIAB O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 107886728 FWVHFBUGASWNGG-YBFXNURJSA-N 489.871 4.301 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C)cc3C)cc2)cc1OC 113936174 ZTRXPNNIOIGSLH-UHFFFAOYSA-N 454.548 4.398 0 40 JIAB Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)CCC(=O)NC1CCCCC1 138986446 ZNBJYRLIXSDQJN-UHFFFAOYSA-N 459.768 4.122 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)OC(C)C)C3=O)cc2)cc1 205705277 XAWMUAWWBMCDKK-UDWIEESQSA-N 468.531 4.000 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 218664417 HIAINZJTIBWGDO-WFXMLNOXSA-N 471.406 4.155 0 40 JIAB O=C(NCc1ccccn1)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1 223076058 PXSWMNCPWKONJV-NDEPHWFRSA-N 479.580 4.417 0 40 JIAB CSc1nnc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccccc2)s1 223090567 DADLFUSPAYXBIO-UHFFFAOYSA-N 488.538 4.113 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)NCCOc3ccc4ccccc4c3)CC2)cc1 223628006 ODSZVBHHKFGJPP-UHFFFAOYSA-N 484.643 4.158 0 40 JIAB Cc1cccc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224017591 CAIAZQFWUAHWEB-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB Cc1ccc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 224021961 BEWVPLVVPOUOAZ-UHFFFAOYSA-N 458.624 4.276 0 40 JIAB COc1ccc(CN(C(=O)CN2C(=O)c3cccc4cccc2c34)[C@H](C)C(=O)NC2CCCC2)cc1 224060894 MFQLKTISSKBQGR-LJQANCHMSA-N 485.584 4.285 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CSCc1ccc(Cl)cc1F 224502228 HKBQVGRQFSGCFH-UHFFFAOYSA-N 460.980 4.046 0 40 JIAB CC[C@@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224510701 DASGJCGEZGSFGB-QFIPXVFZSA-N 498.476 4.450 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(C)c(C)c2)cc1)S(C)(=O)=O 224741998 UTDQRFJORGPODJ-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2O1 225484734 YBSZJTHXFNTBFI-JOCHJYFZSA-N 474.598 4.425 0 40 JIAB COCCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)cc3)OC2)cc1C(F)(F)F 225953964 NVFADJOTXMQDBS-UHFFFAOYSA-N 469.456 4.430 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc3ccccc23)Cc2ccccc2)cc1 226009042 SURRVAFPXUWRNO-UHFFFAOYSA-N 474.582 4.356 0 40 JIAB Cc1cc(Br)cc(C)c1NC(=O)CCc1ccc(S(=O)(=O)NC2CC2)cc1 226051363 NEBPAYLYRRXUAO-UHFFFAOYSA-N 451.386 4.078 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(-c3csc(C)n3)c2)c(Cl)c1 226081130 JOWPWLHUIRZTKB-UHFFFAOYSA-N 480.011 4.478 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2CC)cc1 226086109 GYGVLYHUGALBLV-UHFFFAOYSA-N 483.428 4.416 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=NN23)cc1 248157002 ZYGOTKFLKXJDRS-LWSSLDFYSA-N 485.927 4.110 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(C(=O)c2ccc3c(c2)OCO3)CC1)N1CCCCC1 257279338 OGDGLMZCOYWYHS-UHFFFAOYSA-N 464.562 4.119 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3cc(C)ccc32)cc1 260770612 SYROWQTXLLXCAC-RUZDIDTESA-N 494.613 4.097 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccc(C)cc2)cc1OC 408619147 MLFPDYUOUIQZSG-UHFFFAOYSA-N 498.645 4.293 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCCCCN2C(=O)c3ccccc3C2=O)ccc1Br 408662752 PHTBHENXGZPXTR-UHFFFAOYSA-N 487.350 4.096 0 40 JIAB CCc1ccc(N(CC(=O)NCCSCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 409025636 VIVQHXGQASJRGA-UHFFFAOYSA-N 468.644 4.494 0 40 JIAB COc1ccc(NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 409062889 CKGCAUDLRVCHMO-UHFFFAOYSA-N 468.575 4.150 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)NC[C@H]1CCCO1 409141381 HUJAAERJSSGPAN-RRFFURKPSA-N 489.597 4.216 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 409272695 RPRZVJRTTADPJY-UHFFFAOYSA-N 479.602 4.277 0 40 JIAB CCN1CCCCCN(C(=O)c2cccc(OC)n2)[C@@H](C(C)C)COc2ccccc2C1=O 643583119 IBDYUHDLRLJKCT-JOCHJYFZSA-N 453.583 4.282 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nnc(COc2ccccc2)n1Cc1ccccc1 916205 QGPWIJMFPPOKLB-UHFFFAOYSA-N 488.569 4.423 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)OCCO3 919375 BCDUAPYNVUNABR-UHFFFAOYSA-N 496.972 4.344 0 40 JIAB COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)cc(OC)c1OC 919590 KHPKBYYILFXKNF-SJCJKPOMSA-N 466.416 4.415 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3C3CCCC3)cc2c1 927943 OYLMDOWTIRQZHO-UHFFFAOYSA-N 458.566 4.231 0 40 JIAB O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1c2ccccc2Sc2ccccc21 1024176 MICMVTHNGGNINV-UHFFFAOYSA-N 470.547 4.290 0 40 JIAB biogenic CCOC(=O)[C@](NC(=O)Nc1nc2ccccc2s1)(Oc1ccc(F)cc1)C(F)(F)F 2230020 FBDXUWJGUHCKFP-SFHVURJKSA-N 457.405 4.458 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(F)cc3)c(=O)n2[C@H]1c1ccccc1 2268891 DGKFSKZWEWQGEO-BDPRQDHOSA-N 484.552 4.075 0 40 JIAB O=C(CSc1cccc2cccc(Cl)c12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2619783 SMCNLWYKVBPCIL-UHFFFAOYSA-N 477.007 4.245 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(OC(F)F)cc1 2629452 BDRMAKDSBRIPJY-MRXNPFEDSA-N 498.495 4.346 0 40 JIAB COc1ccccc1NC(=O)Cn1cc(S(=O)(=O)c2ccc(C)c(C)c2)c(=O)c2cc(F)ccc21 2715907 MAYYLFUQUTVVNT-UHFFFAOYSA-N 494.544 4.238 0 40 JIAB CCOC(=O)c1sc2nc(COC(=O)c3ccc(OCc4c(C)noc4C)cc3)[nH]c(=O)c2c1C 3288609 ZHXMKMKSSDKFSV-UHFFFAOYSA-N 497.529 4.011 0 40 JIAB C[C@@H](Sc1nnc(-c2cccs2)n1C[C@H]1CCCO1)C(=O)Nc1ccc2c(c1)OCO2 3347654 LOBBGOGEIZPERW-UKRRQHHQSA-N 458.565 4.034 0 40 JIAB CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)s1 3960589 LJBLHKWYQATVAV-UHFFFAOYSA-N 485.664 4.199 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2ccc(Cl)cc2)cc1 6038808 NRIZOIFOILMDNW-UHFFFAOYSA-N 476.023 4.147 0 40 JIAB CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OCC)C1=O 8918228 RMECGAJLQSXPKZ-CUBQBAPOSA-N 489.616 4.458 0 40 JIAB biogenic COc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3ccc(O)cc3c2=O)cc1OC 8988187 JGQSNDYYSGIFAL-UHFFFAOYSA-N 495.532 4.287 0 40 JIAB CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1[C@H](C)NC(=O)c1ccccc1F 9304199 UKFPYLQFUJYQDD-UONOGXRCSA-N 466.542 4.018 0 40 JIAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(CC(=O)N5CCCCC5)cnc4c23)CO1 9420722 BOXICRQLYYTKTP-UHFFFAOYSA-N 478.574 4.130 0 40 JIAB Cc1ccc(-c2cc(-c3nnc(SCC(=O)Nc4cccc(Cl)c4C)n3N)[nH]n2)cc1 9450714 RHAWUFMPSVTHII-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3F)=NN12 9461451 KZYMMDKSCQWVDJ-FQEVSTJZSA-N 458.331 4.470 0 40 JIAB COc1ccc(Cn2nnnc2S[C@H](C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1 9476739 GWYOYBZVOZANTK-QHCPKHFHSA-N 473.558 4.405 0 40 JIAB C[C@H]1CCc2sc(-c3nnc(SCC(=O)c4c[nH]c(C(=O)N5CCCC5)c4)o3)cc2C1 9989999 BYSUVTFGMHTNPD-ZDUSSCGKSA-N 456.593 4.462 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 10441201 RUBAWTVDOULLLE-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB Cc1nnc(NC(=O)CSc2nc3sc4c(c3c(=O)n2-c2ccccc2F)CCCC4)s1 11649873 BJZBHPHXZQTKKD-UHFFFAOYSA-N 487.607 4.356 0 40 JIAB COc1ccc2c(C)cc3nn(CN4CCC[C@@H](c5nnc6n5CCCCC6)C4)c(=S)n3c2c1 12548995 LMSOWQJGOBVRBV-GOSISDBHSA-N 477.638 4.491 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@@H](C)OC(=O)c1ccc(-n2ccnc2)nc1 12556825 LWFTUWBAEWMKTO-MRXNPFEDSA-N 490.541 4.357 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)c2)c1 12561159 CMNGWHWJHWLGEM-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB COc1ccccc1-c1nn(-c2ccccc2)cc1C(=O)NCC1(N2CCOCC2)CCCCC1 12694217 JLNZXRLEGDHNQD-UHFFFAOYSA-N 474.605 4.313 0 40 JIAB CCc1ccccc1NC(=O)CN(C)Cc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1 12974696 FWDAXGMUPUHYQZ-UHFFFAOYSA-N 450.539 4.424 0 40 JIAB CC(C)[C@H](NC(=O)COC(=O)/C=C/c1cccc2cccnc12)c1ccc2c(c1)OCCCO2 13024242 VAPFITWKCVTJCN-QSWPLXARSA-N 460.530 4.466 0 40 JIAB COC[C@H](C)n1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1ccccc1OC 13075484 DNWAHNWHRCQJLD-JKSUJKDBSA-N 474.558 4.332 0 40 JIAB Cc1cc(C)cc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)c1 13508204 DGOPEQHIFDQLPF-AREMUKBSSA-N 488.588 4.245 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4cc(C)ccc4O)cc3s2)cc1 13721685 ULFFBEBLAOVJTF-UHFFFAOYSA-N 469.544 4.372 0 40 JIAB CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5nccs5)nnc4c23)CO1 13752105 PIOCTBYFHWAWOZ-IBGZPJMESA-N 492.677 4.490 0 40 JIAB CC(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 13880492 YOJSKVIHYRWTRW-UHFFFAOYSA-N 478.347 4.073 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14311922 QDWKSRBSRMDPFK-IBGZPJMESA-N 498.601 4.094 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)c1 14398892 IRMUIMRXLOQVNJ-UHFFFAOYSA-N 497.583 4.217 0 40 JIAB Cc1cc(NC(=O)CCc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135706 NICYSVJIRMYGKM-UHFFFAOYSA-N 467.533 4.203 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)NC1CCCC1 17355742 DVWYANREAVOQCA-DUXBZUBYSA-N 460.640 4.251 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](c2ccc(F)cc2)c2cccs2)c1 17369811 JRKYRBXOJVXTRB-LJQANCHMSA-N 452.960 4.310 0 40 JIAB CC[C@@]1(C(C)=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2N2CCc3ccc(OC)c(OC)c3[C@@H]21 19327531 NGDKPPWEDSRPSX-PKTNWEFCSA-N 480.605 4.176 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1 19856970 HNVIXVFZRWSBLG-SFHVURJKSA-N 465.575 4.292 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004930 GEDJAEZQMQWUSN-OFVILXPXSA-N 480.630 4.387 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3OC)c(C)c2)cc1 20022518 UCFJLACSEICNIK-LJQANCHMSA-N 498.601 4.459 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 20454037 LRWSFXHDEPWCCH-INIZCTEOSA-N 450.988 4.404 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 20456661 HFQZOHVRTMJRPB-HSZRJFAPSA-N 474.623 4.396 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 21099967 KCRMIFZUHDRCIZ-UHFFFAOYSA-N 458.474 4.013 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCCN1CCOCC1)Nc1ccc2ccccc2c1 21455573 GGMFPXHDKJKUFU-UHFFFAOYSA-N 488.613 4.003 0 40 JIAB CSCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O[C@H](C)C(=O)c1c(C)[nH]c2ccccc12 22125083 WCCFRGPJGKTRNE-DYESRHJHSA-N 452.576 4.451 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1 22247996 HTSMIDHIWWUCBC-QHCPKHFHSA-N 456.539 4.061 0 40 JIAB COc1cccc(Cc2cnc(NC(=O)[C@H](CC(C)C)N3C(=O)[C@H]4CC=CC[C@H]4C3=O)s2)c1 22417044 YLHDJVSJKMONOE-HBMCJLEFSA-N 467.591 4.047 0 40 JIAB Cc1ccc([C@H](c2sc3nc(-c4ccco4)nn3c2O)N2CCN(C(=O)c3ccco3)CC2)cc1 22852413 KPXONBVEGNPQPT-HXUWFJFHSA-N 489.557 4.205 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@H](C)N1CCN(C/C=C/c2ccccc2)CC1 22931261 BXGJWVSVJGUAIW-YOCVDRLZSA-N 480.996 4.266 0 40 JIAB COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccccc1Cl 22942549 RJSVPHNCLCYPFN-UHFFFAOYSA-N 469.807 4.112 0 40 JIAB O=c1[nH]c(CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)nc2cc(Cl)ccc12 23957125 NIMDOESEEMELBV-ZDUSSCGKSA-N 459.984 4.368 0 40 JIAB Cc1ccc(C(=O)C2CCN(C(=O)Cc3c(C)nn(-c4nc(C)cc(C)n4)c3C)CC2)c(C)c1 24457529 XAMQYNDVDDVJHX-UHFFFAOYSA-N 459.594 4.177 0 40 JIAB CCCn1c(CNc2ccc3ccccc3c2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 24828508 WNNHSUSQQORPMK-UHFFFAOYSA-N 464.591 4.233 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C3=Cc4ccccc4O[C@@H]3C)c(=O)n2[C@H]1/C=C/c1ccccc1 27025292 GZAGZECDZOXTDW-MDYSKEEDSA-N 498.604 4.280 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1 30761552 QMLLLBIIWBFGNM-KGENOOAVSA-N 491.525 4.249 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccc(OC)cc3)n2CCOC)cc1 32624414 ZWRDMUAWAZLEAR-VHXPQNKSSA-N 475.636 4.135 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1)Nc1ccc(N2CCCCC2)cc1 33026457 OVCQGEIWWUCJJK-OVCLIPMQSA-N 465.575 4.400 0 40 JIAB CC1=C(C(N)=O)[C@H](c2cccc(Cl)c2Cl)NC(SCc2ccc(C(=O)O)cc2)=N1 33666690 RXNVBJOHTXBSEU-KRWDZBQOSA-N 450.347 4.385 0 40 JIAB COc1cc(/C=C2/S[C@H](N3CCC(Cc4ccccc4)CC3)NC2=O)cc(OC)c1OC 34256782 WHWIHFFIJORWIW-YHHBSCGTSA-N 454.592 4.155 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1cccnc1)C(=O)[C@@H]1COc2ccccc2O1 38556058 CKEVYJAECKWWHQ-DQEYMECFSA-N 475.545 4.033 0 40 JIAB COc1ccc(Cl)cc1NS(=O)(=O)c1cccc(C(=O)NCCCCN2CCC[C@H](C)C2)c1 40112694 JJIULWSZBTVOOY-SFHVURJKSA-N 494.057 4.391 0 40 JIAB CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1Br 40485078 BTVGYSXGZAEXEK-LJQANCHMSA-N 454.328 4.367 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2ccc(Sc3ccccc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 41155242 SGOHJZVIGSAQDS-SFHVURJKSA-N 477.629 4.117 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)NC(C)C 44946097 LWRCHAFVNFNEQE-XMMPIXPASA-N 452.576 4.210 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3)CC2)cc1 57316292 MXMKZUDOEJJYHB-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1OC 57425606 PACHGCYFCAUEPG-QGZVFWFLSA-N 457.621 4.398 0 40 JIAB COc1cccc(Cn2c(SCC(=O)NCc3ccc(F)cc3)nc3ccsc3c2=O)c1 57426175 CKNCXDLTUQJJAC-UHFFFAOYSA-N 469.563 4.063 0 40 JIAB COc1cccc(CC(=O)N2CCC[C@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c1 57775372 PJJOSCYOYCZOOE-INIZCTEOSA-N 459.468 4.208 0 40 JIAB Cc1cc(C(=O)CN2CCC(c3nc4ccccc4s3)CC2)c(C)n1[C@H]1CCS(=O)(=O)C1 58160653 VIKXJXPNMNJQPT-IBGZPJMESA-N 471.648 4.137 0 40 JIAB CC(=O)Nc1ccc2c(COC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)cc4)C3)cc(=O)oc2c1 62422964 JMJQAOBNGDMXDK-KRWDZBQOSA-N 482.920 4.000 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N[C@@H]2CCc3ccccc32)nc2ccsc2c1=O 67689844 VZYDEELOKSOYAE-LJQANCHMSA-N 477.611 4.411 0 40 JIAB O=C(O)Cc1ccc(Nc2cnn(C34C[C@H]5C[C@@H](CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)cc1 101278275 FGXCNCFIRSIOBL-DQCONPEVSA-N 471.941 4.038 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(F)cc2)cc1 138949292 QEPYIYJGTBETEM-UHFFFAOYSA-N 458.486 4.073 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@@H]3C)cc2)c1 222686542 SUHDATVUHPSMDU-IBGZPJMESA-N 450.560 4.461 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl 222880963 SYIMVRSTVJOYMY-KRWDZBQOSA-N 498.938 4.320 0 40 JIAB COc1ccc(CN(C(=O)COc2ccccc2Cl)[C@H](C)C(=O)NCc2ccco2)cc1 222955921 WCMXAUGOEMQYBY-QGZVFWFLSA-N 456.926 4.054 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 223757369 CANAUSHDZICOTJ-UHFFFAOYSA-N 459.395 4.078 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCCCC1 224033179 PSGUEAGYBHDFKD-UHFFFAOYSA-N 465.575 4.108 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1Cl 224138672 MJZGBTSDOAMMDA-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(c1ccccc1)c1ccccc1 224351777 UTYZPEFSTIEPLL-UHFFFAOYSA-N 478.614 4.188 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2ccc(C)cc2)cc1OC 224422169 LHYZHERSTHTWBM-IBGZPJMESA-N 498.601 4.094 0 40 JIAB CCOc1cccc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)c1 224447219 JZSINBAVNLWNPL-QNGOZBTKSA-N 466.559 4.251 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3ccc(F)cc3F)S(C)(=O)=O)cc2)c1 224813764 MQLILSRSSODVIN-UHFFFAOYSA-N 474.529 4.048 0 40 JIAB CC(C)(Cc1ccccc1)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 225273051 PSRQJUSMOHHYDK-HSZRJFAPSA-N 485.005 4.434 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)c(C)c1 225488607 LYYXRPIUOCSVOK-CQSZACIVSA-N 498.215 4.062 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1 225521687 XWCPKHFCZJECCP-JWQCQUIFSA-N 468.586 4.269 0 40 JIAB Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)ccc1Br 225544564 NJCFCZRQYKGDJN-CQSZACIVSA-N 471.804 4.450 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3csc(C)n3)c2)C1 226089558 UNZIGBWWQOINSW-LJQANCHMSA-N 485.631 4.475 0 40 JIAB CCCc1nc2ccccc2n1CC(=O)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H](N2CCCC2)CC1 257301931 SAPPGXUNZHXRET-VWYPKUQYSA-N 488.676 4.442 0 40 JIAB CC(C)CNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCCC[C@H]2C)n1 260732824 BTLJYEQGKWVBED-HXUWFJFHSA-N 467.687 4.124 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)Cc2ccccc2)cc1C 260751921 WILBBRAHSDYFRF-HXUWFJFHSA-N 464.587 4.172 0 40 JIAB COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408606968 PNIVJIDPLZGFSD-OAQYLSRUSA-N 493.412 4.208 0 40 JIAB CCCc1nc(S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)O)n[nH]1 408633517 ZDXTWAXCPBYNBQ-YHYXMXQVSA-N 463.151 4.206 0 40 JIAB CCOc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(OCC)cc2)cc1 408636069 KWMQDBCQALBZPB-UHFFFAOYSA-N 460.596 4.446 0 40 JIAB COc1ccc(Cl)cc1N1C[C@H](C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)CC1=O 408643710 CFZSMDDZJHWAOP-LLVKDONJSA-N 471.724 4.190 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)Nc1ccc2c(c1)OCCO2 408677869 SAGGPJNOEUDXLH-UHFFFAOYSA-N 488.949 4.238 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408702659 CGNMJHGCNOSRKG-KRWDZBQOSA-N 468.531 4.043 0 40 JIAB COc1cc(C(=O)Oc2ccccc2/C=C2/N=C(Cc3ccccc3)OC2=O)cc(OC)c1OC 408847775 UNAKQOQWBIPSRE-XSFVSMFZSA-N 473.481 4.471 0 40 JIAB O=C(c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCN(c2ccccc2F)CC1 408926004 WNRZJIYFOIAVPR-UHFFFAOYSA-N 472.608 4.106 0 40 JIAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3c(CC)cccc23)C1=O 409136602 XTLCBMITWTYCRM-ZHZULCJRSA-N 457.596 4.193 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)ccc1OCC(=O)Nc1ccccc1 409245233 PKMFKRVFSWYSGC-HYARGMPZSA-N 471.513 4.114 0 40 JIAB COC(=O)C[C@@H](c1oc(CN2CCc3ccccc3C2)cc(=O)c1O)c1ccnc2ccccc12 524730272 CLBUGZNKBMADNA-HSZRJFAPSA-N 470.525 4.147 0 40 JIAB biogenic CC(C)CCN1CCOCCOc2ccc(C(=O)N3CCOCC3)cc2Cc2cccc(c2)C1 643580584 XDXDCJDITBAYIY-UHFFFAOYSA-N 466.622 4.007 0 40 JIAB COc1ccc(-c2nccc([C@@H]3CCCN3C(=O)C(C)(C)NC(=O)c3cccc(F)c3)n2)cc1 1848355779 MQJYSSSFGQNMJQ-QFIPXVFZSA-N 462.525 4.163 0 40 JIAB COc1cccc(Nc2ncccc2C(=O)N2CC[C@@]3(C2)CN(c2cccc(F)c2)C(=O)O3)c1 2037845938 OBIUUTVOXOELFO-RUZDIDTESA-N 462.481 4.214 0 40 JIAB COC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cccc(C)c3[nH]c2=O)c1 913668 HVOGMIAQRAOUIL-UHFFFAOYSA-N 490.581 4.057 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O)Nc1ccccc1C(F)(F)F 950527 HYEWEDYHOLZNPY-UHFFFAOYSA-N 496.441 4.340 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCC(=O)NCCc4ccccc4)n12)CCCC3 2212843 LEDVCEVSPGUYCA-UHFFFAOYSA-N 469.661 4.391 0 40 JIAB CC(=O)Nc1ccc(-n2c(N)c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2219900 QOGJFUPPDFXJFK-UHFFFAOYSA-N 471.542 4.256 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=O)c4ccc(OC)c(Br)c4)cc3n2)cc1 2271489 FLHZPJPFKHFFBM-UHFFFAOYSA-N 453.296 4.453 0 40 JIAB O=C1/C(=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)c2ccccc2N1Cc1ccc(Cl)cc1 2388104 DVXAHPDLBKWBRH-MRCUWXFGSA-N 488.931 4.075 0 40 JIAB COC(=O)c1c(NC(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)sc2c1CCC2 2617153 FQSVGAKSWLOLEZ-UHFFFAOYSA-N 487.965 4.026 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)NCCCc1ccccc1 2637668 JONRQTCTHDLSTR-UHFFFAOYSA-N 487.629 4.101 0 40 JIAB COc1ccccc1-n1c(SCc2cc(=O)oc3cc(O)ccc23)nc2ccccc2c1=O 2642495 UMSGIMVEXVMBMK-UHFFFAOYSA-N 458.495 4.499 0 40 JIAB COc1ccc(C=O)cc1CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C 2733774 RDYYCUWONCXHKM-UHFFFAOYSA-N 462.575 4.414 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)NCc3ccccc3OC)c3ccccc3n2)cc1 3247435 AWNYOAGJGULEPQ-UHFFFAOYSA-N 456.498 4.392 0 40 JIAB Cc1cc(C)c(C)c(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)c1C 3268315 GNIHMTBVPPBZTH-UHFFFAOYSA-N 485.631 4.317 0 40 JIAB CN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1 3347388 ANTNXFULIPNEHW-UHFFFAOYSA-N 489.479 4.426 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1C(=O)OCC(=O)NCC(F)(F)F 3374173 BROBVQQXFHYHEP-UHFFFAOYSA-N 458.651 4.035 0 40 JIAB Cc1ccc(C)c(C(=O)COC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)c1 3391069 WRIDNGMFIYLVMX-UHFFFAOYSA-N 456.589 4.140 0 40 JIAB O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc2nc(-c3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)cc3)[nH]c2c1 4138940 ZLERCZIPGDICJV-LRSLUSHPSA-N 492.535 4.141 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(C(=S)NCCCN(CC)CC)C3CCCC3)cc2c1 6193141 CMUODLNXPMBGHN-UHFFFAOYSA-N 458.672 4.278 0 40 JIAB CC(C)COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC(C)C)[C@H]1c1ccc(C(C)(C)C)cc1 8438596 ICIVDNVOXDDQQT-MTPWMDRRSA-N 460.611 4.422 0 40 JIAB O=C(CN1C(=O)[C@@]2(SCC(=O)N2c2cccc(F)c2)c2ccccc21)NCc1ccccc1Cl 8595138 FBRVUUXMVUXREN-VWLOTQADSA-N 495.963 4.075 0 40 JIAB CC(C)Sc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 8613797 LPMZNNNWQBEOPG-UHFFFAOYSA-N 455.005 4.057 0 40 JIAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(Cc3ccccc3)C4)N2)cc(OC)c1OC 8722572 CGMGEOIKMQRWDI-HSZRJFAPSA-N 465.575 4.186 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCC(C(=O)N2CCCCCC2)CC1 8724251 KDRCHVSLLYWTNZ-UHFFFAOYSA-N 457.018 4.456 0 40 JIAB CC(=O)N1CCC(C(=O)N(C)Cc2cn(Cc3ccccc3Cl)nc2-c2ccccc2)CC1 8744874 BNIIMZZGFQMIMC-UHFFFAOYSA-N 464.997 4.469 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 8750794 UNQWIXHYETZHPQ-XCVCLJGOSA-N 490.006 4.136 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)n1 8915206 DAYWRAYKXKUOHP-OAHLLOKOSA-N 474.435 4.115 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4cccc(F)c4)C(=O)[C@@H]3[C@H]3C=Cc4ccccc4N23)cc1 9380163 RTORIYXAIZBTNP-VPBXCIAMSA-N 468.484 4.107 0 40 JIAB O=C(Cc1ccc(F)cc1)Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)s1 9391090 MAXCRCHJGYBVJQ-UHFFFAOYSA-N 459.553 4.199 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(F)cc2F)c1 9664980 LIMJWEAYRXOFOT-UHFFFAOYSA-N 494.903 4.239 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc(-c2cn3ccsc3n2)cc1 9714798 PYPWKZPPHVJQED-UHFFFAOYSA-N 486.644 4.480 0 40 JIAB COc1ccc(NC(=O)[C@@H](NC(=O)[C@H]2CCCN2C(=O)OCc2ccccc2)c2ccccc2)cc1 9720371 PIBVZUIIJJCCHE-RPBOFIJWSA-N 487.556 4.292 0 40 JIAB CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1 9865987 WKHRRAAYWMIFJB-DEOSSOPVSA-N 488.588 4.406 0 40 JIAB COc1ccc(CN2C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]2CC(=O)Nc2cccc(F)c2)cc1 9934188 XEVFWLYTINGBRT-QHCPKHFHSA-N 477.492 4.209 0 40 JIAB Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCCOC(C)C)c2sccc23)cc1C 9971064 WPQRNPVKNIAHOJ-UHFFFAOYSA-N 459.597 4.016 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(COC(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)cs1 9985078 YJPCJGWGWUHZTQ-XMMPIXPASA-N 479.602 4.439 0 40 JIAB COc1cccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)c1 10301018 YZYMKVWRRHQIPH-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccccc1-n1c(SCc2nnc(-c3ccccc3Cl)o2)nnc1N1CCOCC1 10350067 ZFWKDMAYMAPFLO-UHFFFAOYSA-N 468.970 4.408 0 40 JIAB COC(=O)c1sc2ccccc2c1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 11122617 DNMFSDRTRMCKPY-UHFFFAOYSA-N 493.006 4.381 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2-c2ccccc2C)CSC3)cc1 11852514 GZMWTJMIYMUOIB-UHFFFAOYSA-N 470.620 4.210 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)sc2c1CCCC2 12487782 XCXCARZZGGVADV-UHFFFAOYSA-N 485.566 4.493 0 40 JIAB O=C(NCc1ccccc1Cn1ccnc1)c1cc(Br)c(Br)s1 12535442 ITWVKUGGSNZNPI-UHFFFAOYSA-N 455.175 4.448 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCc3c[nH]c4ccccc34)c2)cc1F 12548654 JFDPHXPWWISOBO-UHFFFAOYSA-N 451.523 4.389 0 40 JIAB CCN(Cn1nc(Cc2ccccc2)n(-c2ccc(Cl)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12553957 YQMNVWWZKPEXHD-HXUWFJFHSA-N 477.055 4.114 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1cc2cc(Br)ccc2[nH]1 12885208 KIZARPQHIGGLSE-UHFFFAOYSA-N 465.145 4.370 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13023497 JLGUGMWWCDRSKJ-DEOSSOPVSA-N 474.540 4.045 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 13119844 SMNHUUARQKZXON-LJQANCHMSA-N 475.976 4.002 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCCC1 13499539 BGUHOLRVLCTSCK-XMMPIXPASA-N 466.630 4.454 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccs2)cc1 13506761 XUPBTIABAPJCNN-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB CCCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc(-c3cccs3)nc2C)c(=O)[nH]c1=O 14116431 GFZROHZVSHIVRR-UHFFFAOYSA-N 489.601 4.198 0 40 JIAB O=C(Nc1cccc2cccnc12)c1ccc(CNS(=O)(=O)c2ccc(F)c(F)c2F)cc1 14233300 PAJGTNWWHYYATL-UHFFFAOYSA-N 471.460 4.383 0 40 JIAB C[C@H](NC(=O)COc1c(I)cc(Cl)c2cccnc12)c1ccco1 14242731 XXCUEZIVOMJWQX-JTQLQIEISA-N 456.667 4.342 0 40 JIAB COc1ccc(C(=O)C2CCN(CC(=O)N[C@H](c3ccc4c(c3)OCCCO4)C(C)C)CC2)cc1 14326952 HLTAOOTVEAZESA-MHZLTWQESA-N 480.605 4.265 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)N1CCN(C)c2nc3ccccc3nc21 14814888 RGNMRDVIIUMTJU-UHFFFAOYSA-N 461.747 4.216 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1 15161258 RGSRXYPOTJVNAZ-UHFFFAOYSA-N 450.589 4.178 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(C)Cc3cccc(Cl)c3Cl)c2)C[C@@H](C)O1 15649286 WCKIGQWCKYWCLQ-HUUCEWRRSA-N 471.406 4.064 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 16064097 QDWJPIYFJVAIBJ-OAQYLSRUSA-N 473.982 4.027 0 40 JIAB O=C(C[C@@]1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccc(Br)cc1 16185472 NNZZKWLIYNFFLT-DEOSSOPVSA-N 480.314 4.185 0 40 JIAB O=C(Nc1ccc(Cc2ccc(NC(=O)N[C@@H]3CCCC[C@@H]3O)cc2)cc1)N[C@@H]1CCCC[C@@H]1O 16401914 LCRNLQFGUGQWNG-NGSHPTGOSA-N 480.609 4.127 0 40 JIAB Cn1cc([C@@H]2c3sc(=O)n(Cc4ccccc4)c3S[C@@H]3C(=O)N=C(O)[C@@H]32)c2ccccc21 16712679 OJMSHOCEXTXPRC-OTWHNJEPSA-N 461.568 4.169 0 40 JIAB CCc1ccccc1N1CCN(S(=O)(=O)c2c(C)cc(C)c(Br)c2C)CC1 16780702 KTGLBYZRJXWMRM-UHFFFAOYSA-N 451.430 4.448 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C 19940765 GZYCYEKZDFAOSL-MHZLTWQESA-N 497.647 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1Cl 20005996 KHVAHGUWHRZRJF-OAQYLSRUSA-N 493.412 4.208 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N[C@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 20107759 MOQZIIAPIRBIAF-XMMPIXPASA-N 472.994 4.329 0 40 JIAB O=C(N[C@@H](N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1cccc(Cl)c1 20113807 FXDKVKYFDUCLJH-CFZJUORYSA-N 475.203 4.047 0 40 JIAB biogenic COc1cc(NC(=S)Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc(OC)c1 20228140 XRWKNQOIWHAHCC-UHFFFAOYSA-N 469.588 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1csc(-c2ccsc2)n1 21588366 VGXHOKMNDWWVKW-UHFFFAOYSA-N 463.606 4.307 0 40 JIAB Cc1ccc(SCC(=O)Nc2ccc(C(=O)OCc3cc(=O)n4ccsc4n3)cc2)cc1 21632617 BSZOXNRACJCGEQ-UHFFFAOYSA-N 465.556 4.152 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797159 AHCABZZXHCXWKB-UHFFFAOYSA-N 481.940 4.030 0 40 JIAB Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 24601247 MTHZDJQAKMYSJU-UHFFFAOYSA-N 474.531 4.324 0 40 JIAB Cc1c(NC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccco2)c(=O)n(-c2ccccc2)n1C 26805389 DNUWANWZRRAAEM-HKWRFOASSA-N 476.920 4.140 0 40 JIAB COC(=O)C1=C(c2ccccc2)c2cc(Cl)ccc2S(=O)(=O)N1CC(=O)Nc1ccc(C)cc1 32984932 GGXQHNJWERWULH-UHFFFAOYSA-N 496.972 4.224 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1OC 33131324 YHIRFCWRUSCVRJ-UHFFFAOYSA-N 452.960 4.174 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C 33595501 ZIDWDSWMXOGTLL-NSHDSACASA-N 482.368 4.483 0 40 JIAB COc1ccc(C)cc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl 33795687 INCVQNJRHWTKPR-UHFFFAOYSA-N 486.977 4.426 0 40 JIAB CCN1CN=C(Sc2ccc(Br)cc2)N=C1C(=O)Nc1ccc2c(c1)OCCCO2 35682614 JASFFXVCSHHBAK-UHFFFAOYSA-N 489.395 4.389 0 40 JIAB CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)Oc2ccc(Cl)cc21 38834440 FPAUXWJNQHQBAR-OAQYLSRUSA-N 458.923 4.298 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C1CCN(Cc2cccc(C)c2)CC1 39756055 PZBYVYFOUIYKCM-UHFFFAOYSA-N 485.650 4.029 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1)c1cc2c(cc1Br)OCCO2 40156027 VALPILXZBMOAKK-KGLIPLIRSA-N 479.396 4.011 0 40 JIAB Cc1cc2nc(COC(=O)c3cccc(NC(=O)c4ccccc4Cl)c3C)cc(=O)n2o1 41089617 OAXKSOKQOVYFQZ-UHFFFAOYSA-N 451.866 4.167 0 40 JIAB CCCCN(C)CC1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 48263604 FJCHTGHJCGXEON-UHFFFAOYSA-N 471.715 4.351 0 40 JIAB CCOc1ccc(CNC(=O)c2sc(-c3nnn(-c4cccc(OC)c4)c3C)nc2C)cc1 49002366 MINKMZFTOIYFTB-UHFFFAOYSA-N 463.563 4.345 0 40 JIAB COc1ccccc1Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccsc2c1=O 57425666 PKFQGOLLVLYXNB-UHFFFAOYSA-N 463.584 4.196 0 40 JIAB CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3ccncc3)c2=O)=N1 58872241 DIFMBWRPULXMTI-FVIVVMBBSA-N 475.614 4.097 0 40 JIAB O=C(CSc1nc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2s1)NC[C@H]1CCCO1 59489663 PFXRDNLTBUNTGC-OAHLLOKOSA-N 498.051 4.138 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@H](c4ccc5c(c4)OCO5)[C@H]32)c1 66091740 DNCCLDVZUFKAEB-LEWJYISDSA-N 459.506 4.149 0 40 JIAB CCN(C(=O)Cn1c(-c2ccc(C(F)(F)F)cc2)nc(C)c(CCO)c1=O)c1cccc(C)c1 67301203 UXKJZXDZPKGZJH-UHFFFAOYSA-N 473.495 4.134 0 40 JIAB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCc3ccccc3N3CCOCC3)cc12 84068030 QQPVYZYNXSCNJR-UHFFFAOYSA-N 450.539 4.301 0 40 JIAB COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O 100288140 IYXYYOXLKGNVGP-DKKFBQAASA-N 457.548 4.316 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 101168363 XNAWUXHNKFQZPE-VSKRKVRLSA-N 450.878 4.105 0 40 JIAB COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)c1 111468015 AMPXGADFSGTARS-SJJVXOANSA-N 495.604 4.191 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)c(C)cc1Br 139094329 AMRAZVOCQFVVKS-WMZOPIPTSA-N 473.367 4.157 0 40 JIAB COc1ccc(CCNc2ccc(S(=O)(=O)NC3CCCCCC3)cc2C(=O)O)cc1OC 217583386 WWSYRQUWTYFMQE-UHFFFAOYSA-N 476.595 4.058 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 222851226 VHVGMXPRGADXMK-VWLOTQADSA-N 458.539 4.113 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(Br)cc1 223120791 SBPXPKUEYQTLHG-CVEARBPZSA-N 465.363 4.299 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc2c(c1)CCC2 223203466 BIRSGXQDAQKWDH-HXUWFJFHSA-N 454.636 4.027 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN(C)c2ccccc2)cc1OC 223320282 QKTPXDWEZJQJFT-PYCFMQQDSA-N 479.602 4.179 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 223508444 JMXACRQKQDVYAU-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2ccc3ccccc3c2)S(C)(=O)=O)c(C)c1 224687646 KEISLIRFWIRDBD-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(N3CCCC3)cc2)c2ccccc2)cc1 224906279 CYWMJRLOTIZKMY-UHFFFAOYSA-N 465.575 4.129 0 40 JIAB Cc1cc(Cl)ccc1N(CC(=O)Nc1nnc(SCc2ccccc2)s1)S(C)(=O)=O 225211944 ZSEPFRVQVKFFLP-UHFFFAOYSA-N 483.040 4.197 0 40 JIAB O=C(NCCSCc1cccc(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225544192 UHOUSXODNLUKQF-KRWDZBQOSA-N 487.474 4.444 0 40 JIAB O=C(NCCSC1CCCC1)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 225554996 ZCOPGRHZJCSPMP-NRFANRHFSA-N 481.039 4.088 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1C 225742775 HGVUJDMGYSLHFZ-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COc1ccc([C@H](C)NC(=O)CCc2nc(-c3ccc(I)cc3)no2)cc1 225840542 DXMBQFPMJOLYRA-ZDUSSCGKSA-N 477.302 4.160 0 40 JIAB Cc1ccnn1CCC(=O)N1CCC[C@](COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)C1 257213677 CIQBYYPSUUNNPC-SANMLTNESA-N 487.044 4.325 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4ncccc4c3)C2)cn1 257281841 ORFDAYZIFYSUOS-OAQYLSRUSA-N 454.530 4.457 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccc4cc[nH]c4n2)C3)n1 257316083 VEAMCEYBRWHFDA-SFTDATJTSA-N 468.561 4.175 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3Cl)C2)cc1OC 408554370 RSUMLDKQLZUGKQ-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB COc1ccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2cc(C)ccc2OC)cc1 408585147 BMWFWVSZMIIXFG-UHFFFAOYSA-N 472.607 4.214 0 40 JIAB COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)o2)cc1OC 408637344 IUSGQDNOZRVPCM-UHFFFAOYSA-N 453.442 4.427 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 408643908 GPPBBRHYWNYXJY-ZYNNUQKQSA-N 499.350 4.049 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1 408656436 SHMFDFHVXOJKSN-QRQLOZEOSA-N 450.922 4.228 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1C 408663965 YLFOXBMOCOKCGR-ZRGHVXQMSA-N 462.933 4.004 0 40 JIAB Cc1cccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3cccc(F)c3C)n2C)C(C)C)c1 409061338 ZGYYAWRRCQGFDN-OAQYLSRUSA-N 469.586 4.429 0 40 JIAB Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1C(F)(F)F 409096096 JHBYAODIDJAORQ-UHFFFAOYSA-N 486.317 4.095 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccc(C)cc3)n2CC)cc1 409134565 WFKPKJPXTIVINH-KRWDZBQOSA-N 467.595 4.227 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(Cl)c2C)Cc2ccccc2)cc1 409184966 IVHRXQIYKNPGBR-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O 409244853 JPVAVNKDVWOYBM-CPNJWEJPSA-N 484.434 4.036 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(Cl)cc3)C(C)C)n2C)cc1 409350134 SOCBGQUJHBXREW-HXUWFJFHSA-N 488.013 4.335 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)c1ccccc1 409352405 VPRRHQZZZDSIOR-MRXNPFEDSA-N 450.988 4.207 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccccc2Cl)n1C 409353396 KAZDDEFUFHWTHN-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB CC(=O)N1CCCN(C)CCN(C(=O)c2[nH]c3c(Cl)cccc3c2C)Cc2ccccc21 643554727 YCAVGTSDPLAZKW-UHFFFAOYSA-N 452.986 4.461 0 40 JIAB CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1cccs1 637333 ZZALFGIAXXTPQR-NUVSWBFWSA-N 478.620 4.059 0 40 JIAB CC(C)OCCCNC(=O)c1c(N)n(-c2ccc(F)c(Cl)c2)c2nc3ccccc3nc12 2333455 UFQQOYOKAFCDLA-UHFFFAOYSA-N 455.921 4.493 0 40 JIAB CCc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1OC 2691065 WERCDNRBCZYRPH-UHFFFAOYSA-N 476.554 4.044 0 40 JIAB CCCNC(=O)c1nn(CC)cc1NC(=O)c1ccc(COc2ccccc2Br)o1 2796214 CGRJHJMUVWPYFM-UHFFFAOYSA-N 475.343 4.230 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 3348018 SPBKBRMLPCOAAE-JOCHJYFZSA-N 488.525 4.239 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1OC 3436275 QGCPNRZWGWZHEX-UHFFFAOYSA-N 451.136 4.030 0 40 JIAB Cc1c(C)n(Cc2ccccn2)c2ncn3nc([C@H](C(C)C)N4C(=O)c5ccccc5C4=O)nc3c12 8993045 PHSYPNXMTRNLKD-QFIPXVFZSA-N 479.544 4.132 0 40 JIAB CCn1c(SCC(=O)N2CCOC2=O)nnc1-c1cc(-c2ccccc2)nc2ccccc12 9052073 SYMLDUHBSFXWRL-UHFFFAOYSA-N 459.531 4.251 0 40 JIAB CN(Cc1ccccc1N1CCCC1)C(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1 9118184 RJFXIQOVNIVXSS-UHFFFAOYSA-N 499.658 4.211 0 40 JIAB COc1cc(S(=O)(=O)NC[C@@H](c2cccs2)c2c[nH]c3ccccc23)ccc1NC(C)=O 9218386 IQVQIGLQASHISN-LJQANCHMSA-N 469.588 4.307 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9236853 KQIKRNAOEPVDRA-ZWKOTPCHSA-N 474.384 4.064 0 40 JIAB CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@H](C(=O)Nc1ccc(OC)cc1)S2 9295020 JJMSQPZPGFOYHL-WOJBJXKFSA-N 473.986 4.299 0 40 JIAB Cc1ccccc1[C@H]1CC(c2cccc(NS(C)(=O)=O)c2)=NN1S(=O)(=O)c1ccc(F)cc1 9380954 MYXJKDDKSQXZHD-HSZRJFAPSA-N 487.578 4.046 0 40 JIAB Cc1ccc(C(=O)NCCn2cc(SCC(=O)NC[C@@H]3CCCO3)c3ccccc32)cc1C 9394715 MEANQQXQNYNIFI-NRFANRHFSA-N 465.619 4.075 0 40 JIAB CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(OC)c(Cl)c1 9491999 PNEABECNWRGDIH-UHFFFAOYSA-N 454.752 4.010 0 40 JIAB O=C(C[C@]1(O)C(=O)N(Cc2cccs2)c2ccc(Cl)cc21)c1ccc2c(c1)OCCO2 9531868 GGTNHWQHNMUMRI-HSZRJFAPSA-N 455.919 4.180 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 9632787 CYLNLXYLXFUURX-UHFFFAOYSA-N 466.987 4.319 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cncn2-c2ccc(F)cc2)c1 9640323 JHKKWXDKKVGNHZ-UHFFFAOYSA-N 450.495 4.089 0 40 JIAB CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O 9646163 UCHWKDUWSTYRDN-FQEVSTJZSA-N 468.431 4.269 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@@H](C)Sc1nc2cc(S(N)(=O)=O)ccc2n1CC 9669992 ZUGHDWJVHPOHFK-HUUCEWRRSA-N 460.625 4.336 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 9670553 LWBBNUAEEPGXGJ-UHFFFAOYSA-N 475.574 4.187 0 40 JIAB COCc1c(C(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)oc2ccccc12 9730332 ALFLLWWGYQXNBP-UHFFFAOYSA-N 472.563 4.405 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)c2cc3ccccc3o2)c(=O)[nH]c(=O)n1Cc1ccccc1 9737851 RDRVPYXXNUMFQG-UHFFFAOYSA-N 484.556 4.451 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc(C)c32)cc1 9753113 BEZUWWOGJIGKRM-SANMLTNESA-N 491.544 4.061 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2 9862025 QSUBNPHEJGGCPI-KRWDZBQOSA-N 490.589 4.192 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1 10109506 KHOIYCWBHXRJRV-NRFANRHFSA-N 497.960 4.078 0 40 JIAB C[C@@H](NC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O)c1ccc(C(C)(C)C)cc1 10111872 WAWOUTVHWMLUTK-OAHLLOKOSA-N 467.429 4.390 0 40 JIAB COc1ccc(C)c2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)Cc3ccccc3)nc12 10619849 BTWOXDKWPNQRNA-UHFFFAOYSA-N 481.599 4.157 0 40 JIAB C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)c1nc2ccccc2c(=O)[nH]1 11498763 JVTCIFUPCJCXQO-OAHLLOKOSA-N 497.960 4.320 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)C(=O)N1CCCc2ccccc21 11500801 LFNISMQXAAHIQW-IBGZPJMESA-N 478.570 4.036 0 40 JIAB COc1ccccc1Oc1c(C)oc2cc(OCC(=O)NCCCCCC(=O)O)ccc2c1=O 12296375 SUIAEGXAFFJWGY-UHFFFAOYSA-N 469.490 4.042 0 40 JIAB biogenic COC(=O)[C@H]1CCCN1C(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(OC)ccc2OC)n1 12890615 BBGLBMKCPJOHME-OAQYLSRUSA-N 459.502 4.178 0 40 JIAB biogenic COc1cc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc(OC)c1OC 12914365 HYODOJCOXNHIQQ-UHFFFAOYSA-N 476.938 4.419 0 40 JIAB O[C@@H](c1ccccc1)C1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)CC1 12980050 DXCDEBWGBFALFT-VWLOTQADSA-N 478.662 4.352 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)c1 13058946 LRSSUKSSHBBQON-UHFFFAOYSA-N 457.911 4.244 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H]2CCCN(c3c(Cc4ccccc4)c(C)nc4ncnn34)C2)c1 13085973 BGZCUWCZYJNOEC-JOCHJYFZSA-N 454.578 4.495 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn2[C@H]1c1ccncc1 13123760 UWMGMAVKZCJNBI-DEOSSOPVSA-N 481.560 4.342 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C4CC4)n23)C[C@@H](C)CC5)s1 13502599 LRAZITUHNCPZRC-VIFPVBQESA-N 471.637 4.232 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2ccc(OC)cc2)N2CCN(c3cc(C)ccc3C)CC2)cc1 13504979 OUBIAYLRUHCOPX-NDEPHWFRSA-N 498.631 4.267 0 40 JIAB O=C(NCC(=O)N(Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1ccccc1)c1cccs1 13506174 CJQMMESPNDODMO-QHCPKHFHSA-N 481.643 4.368 0 40 JIAB CCOc1ccc(N(CC(=O)N2CCC[C@H](C)C2)S(=O)(=O)c2ccc(SC)cc2)cc1 13672715 CPPZFKOIYZSKQP-SFHVURJKSA-N 462.637 4.261 0 40 JIAB CCCCCn1nc(C(=O)Nc2cccc(Cl)c2N2CCOCC2)c2ccccc2c1=O 14126252 SXLVLTJZNGIWQF-UHFFFAOYSA-N 454.958 4.329 0 40 JIAB CN(CC(=O)N1N=C(c2cccs2)C[C@@H]1c1cccs1)C[C@H]1COc2ccccc2O1 16378682 XLOISDWGXWGCBB-FUHWJXTLSA-N 453.589 4.259 0 40 JIAB Cc1cc(S(=O)(=O)N2CCOC23CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC3)ccc1F 16837453 MNQQTJCDFCJUBX-UHFFFAOYSA-N 474.598 4.085 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4ccc(C(=O)NC)cc4)n3C)cc2C1 19012810 IVAODBSAZAKWTJ-AWEZNQCLSA-N 469.636 4.149 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3cccc(Cl)c3)C2)cc1 19860505 VOZWMRYXZTZUGF-SFHVURJKSA-N 450.988 4.308 0 40 JIAB Cc1cccc(-c2n[nH]c(SCC(=O)Nc3ccccc3I)n2)c1 19927482 PBXZMADIVVLTNV-UHFFFAOYSA-N 450.305 4.116 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 19930939 WRPCFFDVNRAAGK-HXOBKFHXSA-N 472.994 4.116 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N[C@@H](C)c1ccc(Cl)cc1 20021881 CCDVQKOUFWTTJF-SFHVURJKSA-N 472.994 4.383 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1ccc(-n2ccnc2C)cc1 20041719 QUOVSICNOBAHDX-UHFFFAOYSA-N 460.559 4.220 0 40 JIAB COC(=O)[C@@H](N[C@@H]1C2=C(CCCC2)C(=O)N1CCc1ccc(Cl)cc1)c1cccc(OC)c1 20130620 QKZARSOBQATHQV-ZEQRLZLVSA-N 468.981 4.434 0 40 JIAB COc1ccc(CCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 20235011 QUHJJKXWWOMOAL-UHFFFAOYSA-N 496.629 4.183 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(Cl)cc2)c1 20452058 QOQVKBYGKMUXCI-UHFFFAOYSA-N 495.004 4.346 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1 20761653 PAMNJGUVIMOYKE-HXUWFJFHSA-N 454.368 4.270 0 40 JIAB biogenic O=C(Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(F)(F)F)c1ccnc(Cl)c1 21711152 IKTYOZHWBKOGLD-UHFFFAOYSA-N 477.892 4.103 0 40 JIAB CN(C)C[C@@H](NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1 22382505 VCCMCXWEICAZRW-LJQANCHMSA-N 454.924 4.389 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)N2CC(O)=Nc3ccccc32)cc1OC 25107509 UILZGMUNSIXWRW-HXUWFJFHSA-N 474.517 4.071 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 27025931 BMYQXSUDOPJRAT-HZHRSRAPSA-N 450.523 4.318 0 40 JIAB C[C@@H](Oc1ccc(F)cc1)C(=O)N(Cc1ccc(-c2ccc(F)cc2)o1)[C@H]1CCS(=O)(=O)C1 27745331 CFOHFLYPTMWXJU-UZLBHIALSA-N 475.513 4.208 0 40 JIAB O=C(N[C@H](c1ccccc1)c1ccccn1)[C@H]1CC(=O)N(c2ccccc2Br)C1 29860690 ALPWMKKZGOARNN-HTAPYJJXSA-N 450.336 4.103 0 40 JIAB COc1ccc(CCN2C(=O)[C@H](CC(=O)Nc3cccc(F)c3)n3c2nc2ccccc23)cc1 30937553 WBYMCUGYNGGPMN-QHCPKHFHSA-N 458.493 4.343 0 40 JIAB Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=S)NC(=O)c1cccc(OC(C)C)c1 32126418 WQEIRQXDEJBFMX-UHFFFAOYSA-N 466.592 4.384 0 40 JIAB O=C(CSc1nc2cc(Cl)ccc2s1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 32876693 HESSTLLCBKEJNB-OAHLLOKOSA-N 453.010 4.262 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cc3cc(C)cc(C)c3[nH]c1=O)N(C(=O)c1ccncc1)CC2 35313518 MJRHJCXZUWNEEO-SANMLTNESA-N 469.541 4.345 0 40 JIAB O=C(c1cccs1)N1CCN(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)CC1 36450944 RMJTZPXSXFJHLH-HXUWFJFHSA-N 482.993 4.130 0 40 JIAB COc1cc(C(=O)Nc2cc3c(cc2[C@@H](O)c2ccc(C)cc2)OCCO3)cc(OC)c1OC 39400727 ZCHRPRMNIQTBAW-DEOSSOPVSA-N 465.502 4.126 0 40 JIAB CSc1cccc(NC(=O)Cn2nc3c(Sc4ccc(C)cc4C)nccn3c2=O)c1 49009036 MJKUJDVIXNMCOC-UHFFFAOYSA-N 451.577 4.020 0 40 JIAB CCCn1c(=O)n(CCC(=O)N(C)Cc2cnn(-c3cccc(Cl)c3)c2)c2ccccc21 57995659 LXRFVTPWZDEJNY-UHFFFAOYSA-N 451.958 4.101 0 40 JIAB O=C(c1cnc2scc(-c3ccccc3Cl)n2c1=O)N1CCN(c2ccc(F)cc2)CC1 64788018 SLUKIXJGGQPLMS-UHFFFAOYSA-N 468.941 4.178 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2-c2ccc(F)cc2)cc1OC 67319785 YABBEOOFKXPYNU-OAHLLOKOSA-N 496.564 4.148 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccccc2C)C1 72314388 VIIUSACMTPGQOY-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB COc1ccc(CN2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)[C@@H](C)C2)cc1 72337914 XRZWYIFJFCZCJU-SFHVURJKSA-N 493.677 4.266 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(Oc3ccc(C)cc3)nc3ccccc3n2c1=O 85644447 XUGPFRYSWBFOIQ-UHFFFAOYSA-N 489.919 4.446 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN1CCN([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 96318763 BACGAVFAZHTTQG-SANMLTNESA-N 477.992 4.472 0 40 JIAB CC(=O)N(c1nc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cs1)c1c(C)cccc1C 96663495 GPXGIDKPPVJTHR-OQLLNIDSSA-N 461.590 4.120 0 40 JIAB CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1ccc(Br)cc12 100029617 SJOINDWCOMEJIT-WFXMLNOXSA-N 461.381 4.481 0 40 JIAB COc1ccc(OC)c(NC(=O)COC(=O)CC23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)c1 104573717 JCUVILNIXFMDDH-RNXMBNEDSA-N 466.372 4.310 0 40 JIAB Cc1sc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc1-c1ccccc1 113481433 NHPWOKRTSWPHED-WMZOPIPTSA-N 496.683 4.356 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CCC(=O)OCC(=O)Nc1ccccc1Cl 139149675 ISPPRSQWBQWGMK-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1Br 223227050 AVFDLDONTRGXCN-KRWDZBQOSA-N 471.754 4.174 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c2ccccc2O1 223278484 YSSKSGKNYVSMAE-JOCHJYFZSA-N 474.623 4.440 0 40 JIAB CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(COc3ccc(C(C)(C)C)cc3)c2)CC1 224185803 XOESZHPBVAVEHE-UHFFFAOYSA-N 454.567 4.486 0 40 JIAB CCc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 224631042 FTUBODPLBHRMFQ-UHFFFAOYSA-N 457.364 4.460 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(OC)c(CN(c3ccc(F)cc3)S(C)(=O)=O)c2)c1 224759855 PWPVRUUURGPNOL-UHFFFAOYSA-N 488.537 4.070 0 40 JIAB CC[C@@H](C(=O)Nc1ccc(N2CCCC2)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224931777 IULBFPGASRLXLF-FQEVSTJZSA-N 450.004 4.432 0 40 JIAB S=C(NCCCc1ccccc1)Nc1nc(Cl)cc(N2CCN(c3ccccc3)CC2)n1 225967066 LBXLBGWBNGVRFI-UHFFFAOYSA-N 467.042 4.376 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)c1 226018742 XPDSSZZUDJTCEZ-UHFFFAOYSA-N 476.957 4.342 0 40 JIAB COc1cccc2c1OC(C)(C)[C@@H]1C[C@H]3CN(CC(=O)Nc4ccc(C(C)=O)cc4)CC[C@H]3O[C@@H]21 257294985 QWNDLQPZUMHEGF-YCUIJWHHSA-N 478.589 4.476 0 40 JIAB CN(Cc1ccccc1)C(=O)C[C@H]1CN(C(=O)c2ccn(C)n2)CC[C@@H]1Oc1cccc(Cl)c1 257297594 RHZJOGKSDMAFOQ-RDPSFJRHSA-N 480.996 4.032 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2CCC[C@@H]2c2cncc(Cc3cccc(Cl)c3)n2)n1 257314640 UXVVFUABEMORRN-JOCHJYFZSA-N 450.974 4.293 0 40 JIAB CCCCCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1 408546880 WRMURONMYGNQOJ-UHFFFAOYSA-N 450.626 4.309 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(OC)c(Cl)c3)C2)cc1C 408556970 FNUREPOSMZLLRM-INIZCTEOSA-N 466.987 4.095 0 40 JIAB COc1ccc(NC(=O)C(=O)Nn2c(C(=O)Nc3ccc(F)cc3)cc3cc(Cl)ccc32)cc1 408581382 SROYKCRROIXZIP-UHFFFAOYSA-N 480.883 4.404 0 40 JIAB CC(=O)Nc1cccc(NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)c1 408613381 WSKZBKSGQYXICB-UHFFFAOYSA-N 451.548 4.172 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c(C)c2)CC1=O 408638358 BZTJBDKWXZXSBH-ILWGZMRPSA-N 474.557 4.196 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)cc1C 408650898 BWDHNSDDFXTHOV-BTECGJQVSA-N 488.584 4.496 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@@H]12 408670100 XDUMBSWBPOFMBE-LDQIIQMXSA-N 498.457 4.203 0 40 JIAB COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Br)c1OCc1ccccc1F 409043716 ZHAKEXIVDWXDMY-SXGWCWSVSA-N 465.344 4.205 0 40 JIAB COC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409251517 PITBJDWMJIFGBG-VXLYETTFSA-N 483.933 4.143 0 40 JIAB CCn1c(COc2ccc(C)cc2OC)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409346449 ODAHLIQRRBFIAA-UHFFFAOYSA-N 498.605 4.490 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccccc4OCC(=O)Nc4ccccc4)c(=O)n3c2cc1C 409389939 CYQQTBQGPSATQD-UCQKPKSFSA-N 455.539 4.091 0 40 JIAB COc1cc(CN2CCC[C@@](O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cccn1 585274261 HXGIVIWSENRJAN-NDEPHWFRSA-N 479.621 4.465 0 40 JIAB COc1ccc(C(=O)N2CC[C@@H](Nc3ccccc3)C2)cc1S(=O)(=O)Nc1ccc(C)cc1 590510048 KEORTZHITWGLQX-JOCHJYFZSA-N 465.575 4.131 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CC(C)(C)C)Cc2ccccc21 643581310 KEMHQDRNMNTJQT-UHFFFAOYSA-N 450.627 4.495 0 40 JIAB C[C@H](O)CNc1nc2ccccc2n1Cc1ccc(Cn2c(NC[C@@H](C)O)nc3ccccc32)cc1 656858635 OBPYEUNYJSZYMX-BGYRXZFFSA-N 484.604 4.068 0 40 JIAB CCCOc1cc(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)ccc1Br 1775977433 IIVVSBJYVSWLPW-UHFFFAOYSA-N 483.428 4.148 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)CC1=O 1289319 DTZLRUSUVGZTQR-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB O=C(C1CCCCC1)N1CCC(c2nc3c(nnn3Cc3ccc(Cl)cc3Cl)c(=O)[nH]2)CC1 1325066 MMRRJYQAENAKCZ-UHFFFAOYSA-N 489.407 4.156 0 40 JIAB COc1ccccc1NC1=C(Sc2nc(C)cc(C)n2)C(=O)N(CCc2ccccc2)C1=O 1785645 FHZOARXRGOCNDU-UHFFFAOYSA-N 460.559 4.129 0 40 JIAB COC(=O)Cc1c(C)c2c(OCC(=O)c3c(C)n(C)c4ccc(OC)cc34)cc(C)cc2oc1=O 2110721 BIFXCULCLSWZDE-UHFFFAOYSA-N 477.513 4.196 0 40 JIAB biogenic COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)NCCc1ccc(Cl)cc1 2628393 YVTNFQIWXZCZSZ-UHFFFAOYSA-N 470.978 4.073 0 40 JIAB COc1ccc(Cn2cc(C(=O)c3ccc(OC)cc3)c(=O)c3cc4c(cc32)OCCO4)cc1 2691900 RYIQGDSBRYORPF-UHFFFAOYSA-N 457.482 4.069 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)c3ccccc3OC(F)F)s2)cc1 3306293 QXMKPMBGJJMVTR-UHFFFAOYSA-N 451.476 4.471 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 3418279 XDLMJYQCXXTTDB-OAQYLSRUSA-N 466.525 4.300 0 40 JIAB Cc1cc(C(=O)CSc2nc(-c3ccccc3)cn2N)c(C)n1Cc1ccc2c(c1)OCO2 3442864 MYPVWUDTSKCRSP-UHFFFAOYSA-N 460.559 4.434 0 40 JIAB COc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2c1 3479388 VKIKCMPMHLOJAP-UHFFFAOYSA-N 453.545 4.382 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 3514915 RRSHJEJIXNVTJJ-UHFFFAOYSA-N 467.543 4.470 0 40 JIAB CN(C(=O)Cc1c[nH]c2ccccc12)[C@@H](C(=O)Nc1ccc2c(c1)OCCO2)c1ccccc1 3614699 BCMKWEVNVAROLU-AREMUKBSSA-N 455.514 4.320 0 40 JIAB CCCCCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3S[C@@H](CC)C(=O)N32)cc1 3637578 HDMZMMMEVWQQCS-FPOVZHCZSA-N 460.596 4.484 0 40 JIAB COc1cc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)ccc1NC(=O)c1ccco1 4089686 IQVAPZYWDQTXOI-UHFFFAOYSA-N 453.520 4.455 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCCCCC3)cc2c1 6196943 SYBPYXNXEYOKLP-HSZRJFAPSA-N 450.587 4.384 0 40 JIAB CCOC(=O)CN(C(=O)CSc1nnc(-c2ccccc2Cl)o1)c1ccc(OC)cc1 6546384 AHZLDSAFXUOOLR-UHFFFAOYSA-N 461.927 4.087 0 40 JIAB CCOC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O 8400223 HTNXRTIQLQKXHW-OHFALNGGSA-N 494.363 4.171 0 40 JIAB COc1cc(CNc2cccc(C(=O)O)c2)cc(Br)c1OCC(=O)NC(C)(C)C 8443882 FGOVFPUWWUGYNT-UHFFFAOYSA-N 465.344 4.062 0 40 JIAB COc1ccc(-n2c(SCC(=O)NC(=O)Nc3ccccc3)nnc2-c2cccs2)cc1 8636998 HVWPRWLPVBDYSG-UHFFFAOYSA-N 465.560 4.445 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1 8746790 RXGHHMVLVAUNJH-UHFFFAOYSA-N 475.499 4.072 0 40 JIAB COc1cc(NC(=O)c2cc3cc(Br)cc(OC)c3oc2=O)c(OC)cc1Cl 8766922 IYSBTWGHASJKNQ-UHFFFAOYSA-N 468.687 4.487 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)n1 8778917 OSMILTMVJORAST-UHFFFAOYSA-N 463.563 4.337 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N[C@H](C)c3ccccc3)cs2)c1 8850031 MEQRSUIQQSRHMC-OAHLLOKOSA-N 468.604 4.252 0 40 JIAB CCCCC1CCC(C(=O)N(Cc2ccco2)S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)CC1 8870468 FWYGTZULPBLTDY-UHFFFAOYSA-N 474.579 4.439 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C[C@H]2CCCO2)c1C 8942005 KYPRSWGUPAAKKM-IEBWSBKVSA-N 469.607 4.176 0 40 JIAB CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1OC 9063889 MQAIYPQGFSUMSD-UHFFFAOYSA-N 450.866 4.308 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc2c(c1)OCCO2 9193265 DTORWYGKHVLAPT-UHFFFAOYSA-N 464.469 4.486 0 40 JIAB CCc1ccc(NC(=O)[C@H]2Sc3nnc(CC)n3N[C@H]2c2ccc(OC)c(Cl)c2)cc1 9239187 ZHCLPJPEJZMREE-PMACEKPBSA-N 457.987 4.463 0 40 JIAB COc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1 9339107 TYKHRHXJKSVNPS-HHHXNRCGSA-N 487.556 4.012 0 40 JIAB CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1 9386071 YABKHBVOBCETAA-UHFFFAOYSA-N 466.607 4.098 0 40 JIAB CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(=O)n(CC(=O)NCc5ccco5)cnc4c23)CO1 9423129 KQLYUFIUUFGNGT-UHFFFAOYSA-N 490.541 4.027 0 40 JIAB CCn1c(SCc2ncc(-c3ccccc3)o2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 9641538 VZUDEJPPSACTRL-UHFFFAOYSA-N 484.603 4.024 0 40 JIAB O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(Cc2cn3ccccc3n2)CC1 9715335 YZQBRQSSADJLKF-UHFFFAOYSA-N 453.757 4.018 0 40 JIAB CC1CCN(C(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)CC1 9715448 QDGUSBMINAECRV-AWEZNQCLSA-N 471.000 4.006 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)nc2ccccc2c1=O 9798627 QCFDITOGZPBWAZ-HZPDHXFCSA-N 450.564 4.224 0 40 JIAB O=C(NC[C@H]1CCCO1)c1ccccc1NCC(=O)N1c2ccccc2OC[C@H]1c1ccccc1 9847305 HLSPDPCXPFTYHR-BWKNWUBXSA-N 471.557 4.174 0 40 JIAB CN(CCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F)c1ccccc1 9968112 QZTYGQIZMPMAGD-UHFFFAOYSA-N 476.577 4.260 0 40 JIAB CON(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc3cc(Br)ccc3c2)c1 9984089 PRQFFGFSNAFHLW-UHFFFAOYSA-N 450.310 4.003 0 40 JIAB CCOc1ccccc1CCCNC(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O 10111058 YXVVKDASHGXLNY-UHFFFAOYSA-N 452.576 4.276 0 40 JIAB CCOc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)NCc1ccccc1Cn1cccn1 10234786 VISDAVHUZVUYSH-UHFFFAOYSA-N 494.551 4.056 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccn3)n2)c1 11218168 AKDQQXJJYPXEIU-INIZCTEOSA-N 457.577 4.125 0 40 JIAB O=C(CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)NCc1ccccc1OC(F)(F)F 11287679 IKWCRECEEXYXTQ-GOSISDBHSA-N 450.457 4.200 0 40 JIAB CCOCCCN1C(=S)N[C@H](c2cccc(Br)c2)C(C(=O)Nc2cc(C)on2)=C1C 11558569 SVPDDXIMDHWBJK-LJQANCHMSA-N 493.427 4.316 0 40 JIAB COc1cc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)c([C@H](C)O)cc1OC 12383660 CZLMPEJSMDXNLE-GEDNVKPRSA-N 480.443 4.459 0 40 JIAB COc1ccccc1Nc1nc(N)nc(CSCc2nc(-c3cccc(Cl)c3)no2)n1 12528658 LDHPIPMWKZISFC-UHFFFAOYSA-N 455.931 4.343 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCC(=O)c1ccc(Br)cc1 12749067 VWKPQGOQQLIDJE-UHFFFAOYSA-N 482.172 4.238 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)CSc1nnc(-c3c[nH]c4ccccc34)n1C1CC1)OCO2 12791083 ICDVGNJUEQFNFX-UHFFFAOYSA-N 475.530 4.423 0 40 JIAB CN(C(=O)CSc1nnc(Cc2ccccc2F)n1N)C(c1ccccc1)c1ccccc1 12848845 RPLMFIPOTGYYKP-UHFFFAOYSA-N 461.566 4.062 0 40 JIAB O=C(c1ccc(-c2cccc(Cl)c2Cl)o1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 12886480 PRMNFQJHISVELF-OAQYLSRUSA-N 487.339 4.378 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)cc1 12998894 ZABMBDROVYIHCI-LJQANCHMSA-N 450.560 4.177 0 40 JIAB O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCCc1ccc(Cl)cc1Cl 13102015 HZMJSVOTTOLDKE-UHFFFAOYSA-N 482.367 4.148 0 40 JIAB CN(C)S(=O)(=O)c1ccc2oc(SCC(=O)NC(c3ccccc3)c3ccccc3)nc2c1 13115955 NAJXFBRZPVKALM-UHFFFAOYSA-N 481.599 4.076 0 40 JIAB COc1ccc([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)cc1OC 13503801 WARMQVROJXUAGE-VWLOTQADSA-N 462.598 4.107 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 13669117 IGXLBEKUCCTKPM-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)c(Br)c1 13683938 UDGLVLFAQKCNGB-QGZVFWFLSA-N 475.383 4.499 0 40 JIAB CC[C@H](C(=O)NCCSCc1cccc(C)c1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714528 BAUTXVUQGZHOHD-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB CC1(C)Cc2c(c(N3CCCC3)nc3sc4c(=O)n(CCCc5ccccc5)nnc4c23)CO1 13726044 SSTSNFAJGBOQOU-UHFFFAOYSA-N 475.618 4.486 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3OCC)n2CC)cc1 14085493 BTEZWUASQHCOEO-UHFFFAOYSA-N 454.552 4.271 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c1 14710997 PXWDNTTVLRRGHL-UHFFFAOYSA-N 460.968 4.447 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)cc1 15630718 GDIJQTLOHDJRAV-UHFFFAOYSA-N 476.602 4.296 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 16031442 YZJCXRUNWHLEKM-JWQCQUIFSA-N 493.563 4.366 0 40 JIAB biogenic COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1S(=O)(=O)NC(C)C 16575482 FXEAVFBEHHQTDR-UHFFFAOYSA-N 450.866 4.306 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1 19221963 FHLQSXFNPZDUBI-AREMUKBSSA-N 489.668 4.368 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930953 CGQHQHCOXORWQZ-HTAPYJJXSA-N 472.994 4.116 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(C)cc2)c2ccccc2)cc1OC 20460188 YANCOKNFHULTGZ-LJQANCHMSA-N 468.575 4.085 0 40 JIAB COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c1 21595327 XTWBJTGACULKCE-UHFFFAOYSA-N 497.551 4.251 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(Cc3nc(-c4cccc(C)c4)no3)C(C)C)C2)cc1 22255657 POPOJCFWZOXZJX-QFIPXVFZSA-N 496.633 4.191 0 40 JIAB COc1ccc(NC(=O)CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1Cl 22834158 VTLQOEBWLQVEDA-UHFFFAOYSA-N 456.999 4.228 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2 23139442 HRSASSNBDSUMJB-UHFFFAOYSA-N 485.009 4.396 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)cc1S(=O)(=O)N1CCCC1 23323896 UCUYHSRBWMFCBP-UHFFFAOYSA-N 464.609 4.150 0 40 JIAB COc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1 27361107 SNFNMLCSPVWLCA-NDEPHWFRSA-N 486.616 4.248 0 40 JIAB O=C(CCC(=O)N1CCN(c2ccccc2)CC1)Nc1nnc(SCc2ccc(F)cc2)s1 27985309 BXEVYFBRRLVCIY-UHFFFAOYSA-N 485.610 4.037 0 40 JIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)s1 32676093 ZCSLWLAHPXVUNQ-UHFFFAOYSA-N 457.958 4.438 0 40 JIAB O=C(CC1(C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)CCCC1)N1CCOCC1 32738147 AJOGCKYDLWWFMT-QHCPKHFHSA-N 459.590 4.225 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2ccc(OCc3cc(=O)n4ccccc4n3)cc2)cc1 33067782 GROHBCSYXRTLHI-UHFFFAOYSA-N 458.474 4.094 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2C)cc1 33687910 TVUOSMIYKVFJAD-LBPRGKRZSA-N 494.404 4.352 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 33793808 PLGUYHQVNMUGBC-ZDUSSCGKSA-N 491.976 4.321 0 40 JIAB COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1 35292600 YRUISDJYUMERKV-HXUWFJFHSA-N 456.999 4.178 0 40 JIAB CC(C)C[C@@H](C(=O)OCC(=O)C(C)(C)C)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 35877325 BYEXFDFSTFLUGE-DYKYKUJFSA-N 487.596 4.452 0 40 JIAB O=C1C[C@@H](N2Cc3[nH]c4ccccc4c3[C@H](c3ccccc3)C2)C(=O)N1c1ccc2c(c1)OCCO2 38830264 CDLAIBZIIHKBAT-XUZZJYLKSA-N 479.536 4.219 0 40 JIAB Cc1ccc2nc(CSc3nnc(NC(=O)Nc4ccc(F)cc4F)s3)cc(=O)n2c1 41086335 RYDKRKVTBASDDP-UHFFFAOYSA-N 460.491 4.069 0 40 JIAB COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)C(C)(C)C)N1C=Cc3ccccc3[C@@H]21 43727099 QYHBXRKBQHUVCN-LRSLUSHPSA-N 464.949 4.479 0 40 JIAB O=C(N[C@@H](Cc1ccc(Br)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44321139 OKRYLAXLGQLYKG-NRFANRHFSA-N 467.319 4.379 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccccc1CCc1ccccc1 44848146 NFSLATLTGASMGU-UHFFFAOYSA-N 452.576 4.419 0 40 JIAB COc1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)N2CCCC[C@H]2CCO3)c1 49463653 XZPKRAQFPDRRMP-HNNXBMFYSA-N 459.340 4.487 0 40 JIAB CCn1c(CC(=O)Nc2ccc(OC)cc2)nnc1SCC(=O)c1cn(CC)c2ccccc12 57291692 VERAYSHCIPITJP-UHFFFAOYSA-N 477.590 4.437 0 40 JIAB Cc1cc(CNC(=O)CCn2cnc3ccc(Br)cc3c2=O)c2[nH]c(C)c(C)c2c1 58004020 GTFHOWQCKLRNQH-UHFFFAOYSA-N 467.367 4.272 0 40 JIAB CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1 59176453 XNJUVGHMLLWJNK-UHFFFAOYSA-N 454.552 4.011 0 40 JIAB COC(=O)c1c(CC(=O)N2c3ccccc3CC[C@@H]2C(=O)Nc2ccc(C)cc2)[nH]c(C(C)=O)c1C 62613405 SUBTZDAVDMAYSI-HSZRJFAPSA-N 487.556 4.150 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)nc1O 64774854 ZKQJWLSUWARAHH-UHFFFAOYSA-N 457.943 4.204 0 40 JIAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1Cl 71327237 LDIZNTKPYGSJRW-UHFFFAOYSA-N 467.835 4.158 0 40 JIAB Cc1nn(CC(=O)Nc2cc3c(cc2Sc2ccccc2)OCCO3)c(=O)c2ccccc12 71853707 XGBHHJDQSFJQTB-UHFFFAOYSA-N 459.527 4.266 0 40 JIAB Cc1ccc(C(=O)NCC(=O)N2CCCc3c(NC(=O)c4ccc(F)cc4)cccc32)s1 72272912 OEVVWSSBSUOTAN-UHFFFAOYSA-N 451.523 4.157 0 40 JIAB CSCC[C@H](NC(=O)CCCCCn1cnc2ccccc2c1=O)c1nc2ccccc2[nH]1 96230950 XURRWOQAMCMTFU-QFIPXVFZSA-N 463.607 4.444 0 40 JIAB O=C(CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1)N[C@H]1C[C@@H]2CC[C@@H]1C2 100459101 QYJOFYKDDSIYAB-CLCXKQKWSA-N 453.391 4.494 0 40 JIAB COc1ccc(N2C(=O)NC(=O)/C(=C(\NCc3ccccc3Cl)Nc3ccccc3)C2=O)cc1 101382454 FMKNHVVXAVMKRN-DQRAZIAOSA-N 476.920 4.045 0 40 JIAB O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(-c2nc3cc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)ccc3[nH]2)cc1 101755554 ZLERCZIPGDICJV-COPRSSIGSA-N 492.535 4.141 0 40 JIAB CCOC(=O)c1ccc(/N=c2/scc(-c3ccc4c(c3)NC(=O)CO4)n2[C@@H](C)COC)cc1 102962785 FSVXKRLVRFLVRI-JAFLTTMTSA-N 467.547 4.164 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 222617610 KQJHUXZDLPZQGT-OFNKIYASSA-N 452.595 4.155 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N[C@H](c1ccccc1)c1ccccc1C 222854542 FMRHSPZJDPYJPT-AREMUKBSSA-N 466.603 4.092 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2ccc(F)cc2F)S(C)(=O)=O)cc1C(C)C 223358940 VRUFOSINLDJNAS-OAHLLOKOSA-N 454.539 4.049 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1C 223930615 MATCAIFFKGATQP-CLJLJLNGSA-N 491.661 4.160 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1C 223958871 FJAWAXFHOLBRBC-UHFFFAOYSA-N 473.422 4.352 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC2CCCC2)cc1 224033718 NAIVXWPOFUVMBX-FQEVSTJZSA-N 468.594 4.339 0 40 JIAB Cc1ccc(OCCNC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)cc1Cl 224148024 OSCVYIXXTMHAIF-UHFFFAOYSA-N 465.015 4.186 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCN2c3ccccc3C[C@@H]2C)cc1 224547780 HEPZOHUHFYYRJK-NWUSPQHDSA-N 459.546 4.017 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224638460 CAJYSGUWDMVUSJ-DEOSSOPVSA-N 464.606 4.299 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c(C)c1 224648047 KXNVLEGGOXWGCP-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB COc1ccc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224782525 QTPZWWHCJHDBNN-UHFFFAOYSA-N 481.574 4.035 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2c(F)cccc2F)S(C)(=O)=O)cc1 224888307 AEZWEWDWZARTPO-UHFFFAOYSA-N 474.529 4.048 0 40 JIAB CCCNC(=O)[C@H](CC)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225406858 JXZOOQCURPAOGP-QHCPKHFHSA-N 473.573 4.142 0 40 JIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc3C)c2)cs1 226053518 CPQNFWRTJDFOJH-UHFFFAOYSA-N 471.604 4.229 0 40 JIAB COc1cccc(C(=O)O)c1OCC(=O)N(Cc1ccc2c(c1)OCO2)[C@H](C)c1ccccc1 257238744 HMJARXPEZYQNID-QGZVFWFLSA-N 463.486 4.291 0 40 JIAB CN(C)c1ncc(-c2cccc(Cl)c2)c([C@H]2CCCCN2C(=O)CCNC(=O)c2cccnc2)n1 257245264 IOSKQAKLPWZBOK-JOCHJYFZSA-N 493.011 4.132 0 40 JIAB Cc1ccccc1Oc1cncc([C@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)n1 257322095 WEOLWIYRMPWNJJ-IBGZPJMESA-N 452.518 4.449 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)S(C)(=O)=O)cc1Cl 260828827 DIWZQHUWPGHUFX-CVEARBPZSA-N 465.015 4.259 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCC3)cc2)cc1Cl 408555409 XACHPVWVBGQAEQ-UHFFFAOYSA-N 466.987 4.367 0 40 JIAB Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(=O)Nc1ccc(Cl)cc1 408561512 JBKJBMSFNOATMZ-UHFFFAOYSA-N 456.951 4.417 0 40 JIAB Cc1ccccc1CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1 408575570 FBEWPGXLMGPAFZ-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 408609695 PVCREHDLTORCKW-CQSZACIVSA-N 462.921 4.262 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3cccc(C)c3C)CC2)Cc2ccccc2)cc1 408621675 PEINRPWYNMFQDN-UHFFFAOYSA-N 491.657 4.152 0 40 JIAB Cc1ccc(N(CC(=O)NCCSC(C)(C)C)S(=O)(=O)c2ccccc2)cc1Cl 408920827 OLWZVPXYCGAGAH-UHFFFAOYSA-N 455.045 4.492 0 40 JIAB COc1ccc([C@@H]2[C@H](NC(=O)c3cccc(C)c3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409062062 MSIUJJMIZYFYGJ-XQJDIBTISA-O 483.375 4.327 0 40 JIAB COc1ccc2[nH]c(=O)c([C@@H]3C4=C(CN(C(C)=O)C4=O)Nc4cccc5c4c3cn5C(C)C)cc2c1 524730628 QCPJVZSJHBMOPH-DEOSSOPVSA-N 482.540 4.273 0 40 JIAB biogenic CCN1CCN(c2ccccc2NC(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)CC1 590949785 PGMUJGHFZINMHM-UHFFFAOYSA-N 460.582 4.290 0 40 JIAB COc1ccc(C(=O)N2CCC[C@]3(CCCCc4ccccc4OCCN(C)C3=O)C2)cc1 643561536 QTRBJTHURNEOSU-HHHXNRCGSA-N 450.579 4.181 0 40 JIAB Cc1cccc(S(=O)(=O)N2CCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)c1 643562433 TUACNPLZJQGBCE-VWNXMTODSA-N 456.608 4.242 0 40 JIAB CCc1ccc(CN2CCC3(CCCCCOC[C@@H](C)NC(=O)[C@H](CC(C)C)NC3=O)CC2)cc1 643581529 LEKJQVSDQWFVBF-BVAGGSTKSA-N 485.713 4.457 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cc(C(C)C)no3)CC2)C[C@@H](O)[C@@H]1c1ccccc1 2037873346 BZQNVOXFCIVQLS-GGAORHGYSA-N 453.583 4.011 0 40 JIAB CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)CCC(=O)NCc1cccnc1 877538 ULDXJYXKAGOBPH-UHFFFAOYSA-N 496.589 4.228 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCc1ccco1)OCCO3 891451 FDNKBXYLHVPTFE-UHFFFAOYSA-N 467.572 4.031 0 40 JIAB CCc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 901607 WDPASDUCVNRNRF-SANMLTNESA-N 471.561 4.420 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1 1221830 RUVPBQPTTSRSCU-UHFFFAOYSA-N 494.544 4.270 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccco3)cc12 1373043 JEBQXUXCGUDYMQ-UHFFFAOYSA-N 472.524 4.114 0 40 JIAB O=C(c1cccc(NC2=C(Cl)C(=O)N(CCc3ccccc3)C2=O)c1)N1CCCCCC1 1953564 IBKATWMWNAHHOU-UHFFFAOYSA-N 451.954 4.177 0 40 JIAB COc1ccccc1Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 2235122 WVXRPVOEIUCZBX-UHFFFAOYSA-N 450.545 4.118 0 40 JIAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2N)c1 2379840 KCJWOLSEHAJPGZ-UHFFFAOYSA-N 452.367 4.484 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1C 2414861 RSGCFQCWHLVERB-UHFFFAOYSA-N 462.531 4.388 0 40 JIAB aggregator COc1ccc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1OC 2450053 NEOMJVIJTGRVBR-UHFFFAOYSA-N 455.927 4.217 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1c(F)cc(F)c(Cl)c1F 2647035 ZDPZHEKKRDYDGL-UHFFFAOYSA-N 494.919 4.192 0 40 JIAB Cc1ccc(S(=O)(=O)N/N=c2\oc3ccccc3cc2C(=O)Nc2cc(C)cc(C)c2)cc1 2689660 RBXQBGYBOCMERZ-RFBIWTDZSA-N 461.543 4.405 0 40 JIAB COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1 3347276 LUCGPPNMSRHLFL-UHFFFAOYSA-N 491.621 4.201 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccccc3c2=O)c1 3477342 KJIJJNUEPGFWLH-UHFFFAOYSA-N 473.554 4.140 0 40 JIAB aggregator CCOc1cc(OCC)cc(C(=O)NC(=S)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)c1 5948431 UPQSHCKPWASYAK-UHFFFAOYSA-N 489.553 4.411 0 40 JIAB COCCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccncc1 6904745 MVAHVUZORICPQX-UHFFFAOYSA-N 451.474 4.126 0 40 JIAB CCCOc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1C 8589919 NEELYOVHABVRTG-DEOSSOPVSA-N 460.534 4.437 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)CCN4S(=O)(=O)c3ccccc3)CC2)c1C 8613962 GNJPJLRNWIPHKU-UHFFFAOYSA-N 475.614 4.017 0 40 JIAB aggregator CCn1nc(-c2ccccc2)c(-c2ccccc2)c(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)c1=O 8613967 MDSQVIPXYPJPKU-UHFFFAOYSA-N 487.585 4.316 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(OC)cc4)C3=O)ccc21 8706941 CPAALCAHPGDCCW-MHZLTWQESA-N 470.529 4.229 0 40 JIAB COc1ccc(CN2CC(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 8788887 UUPHGWRYENLFCH-DJUQAAIZSA-N 495.579 4.417 0 40 JIAB biogenic O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCCC3)c2)o1)c1ccccc1 8843956 WCABOFOMIQPQRN-UHFFFAOYSA-N 457.577 4.276 0 40 JIAB COc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)cc1C 8968239 FBHHURSOPYUEQV-HXUWFJFHSA-N 483.608 4.006 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3cccc(C)c3)scc12 9381477 YJZNKAQVWIWPSK-UHFFFAOYSA-N 451.479 4.324 0 40 JIAB CC[C@@H](Sc1nc2nccnc2c(=O)n1CCc1ccccc1)C(=O)Nc1ccc(C)cc1 9405191 LCFHDLHEGLTJCZ-HXUWFJFHSA-N 459.575 4.247 0 40 JIAB CCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCOC)cc1OC 9409028 AWWUDWBSHFTGFG-DEOSSOPVSA-N 451.523 4.161 0 40 JIAB COc1ccc(-c2nc(NC(=O)c3ccc4c(c3)C[C@@H](C)N4S(C)(=O)=O)sc2C)cc1 9579683 LXLPDOQCCMYKAS-CYBMUJFWSA-N 457.577 4.090 0 40 JIAB CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1nnc2ccccn12 9596261 DCUROMLDRVHTJN-CQSZACIVSA-N 464.922 4.174 0 40 JIAB COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 9645865 NCHWAGCZIHQISD-UHFFFAOYSA-N 477.007 4.366 0 40 JIAB CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2ccccc23)cc1 9829966 KNFPXZQSFDBEHN-UHFFFAOYSA-N 473.558 4.293 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)Cc1ccc(Cl)c(Cl)c1)n2CCC 9952149 YWDBLJMGAWMGRC-UHFFFAOYSA-N 452.386 4.035 0 40 JIAB Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)NC[C@H]2CCCO2)n1-c1ccccc1 9952305 NXVSEQRICQSMKU-PZJWPPBQSA-N 466.607 4.239 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1 10022699 QJLJIIUFPAXDTN-UHFFFAOYSA-N 455.536 4.047 0 40 JIAB C[C@H](OC(=O)C1CCN(C(=O)c2cccs2)CC1)C(=O)N(c1nccs1)C1CCCCC1 10374171 GMAZWUXGIUMJHQ-INIZCTEOSA-N 475.636 4.354 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1ccc(OC)c(OC)c1 11614729 QBTUUDXTRRNKIB-DEOSSOPVSA-N 464.562 4.396 0 40 JIAB Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 11865600 WZDIRGMBZALEDQ-OAQYLSRUSA-N 461.514 4.500 0 40 JIAB biogenic COc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)cc3)o2)[C@H]2CCS(=O)(=O)C2)cc1 11913937 HQKGIMIDMYHZRF-IBGZPJMESA-N 459.951 4.438 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)cc2)cc1 12521067 CHGMWIQKNZGDME-QHCPKHFHSA-N 467.591 4.346 0 40 JIAB Cc1cccc(N2C(=O)c3ccccc3N[C@@H]2c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c1 12532970 FTRSHOMZGGURHG-VGSWGCGISA-N 470.982 4.284 0 40 JIAB COc1ccc([C@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 12780460 OPWSICPQZLGGIL-JOCHJYFZSA-N 496.551 4.478 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(Cl)cccc3Cl)cc2)CC1 12814923 ORBZRUZRQSRWCM-UHFFFAOYSA-N 498.432 4.125 0 40 JIAB O=C(N[C@H](c1ccc(Cl)cc1)C1CC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12874942 USQXRJCOSWKFJB-NRFANRHFSA-N 450.963 4.147 0 40 JIAB C[C@H](OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(=O)N[C@H](C)c1ccc(F)cc1 12905265 WTNOTFZSPJTEEX-CVEARBPZSA-N 453.489 4.452 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 12974674 IVHUNADQWYFUBR-UHFFFAOYSA-N 483.391 4.485 0 40 JIAB C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C[C@@H]1CCCO1 13031962 RIDJQHGXBCDOIC-YJBOKZPZSA-N 469.994 4.299 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)NCC34CC5CC(CC(C5)C3)C4)n2N)c1 13149593 UMMADXTWTYOGPZ-UHFFFAOYSA-N 483.682 4.427 0 40 JIAB CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13505736 RWSIXSQYISTNEK-VWLOTQADSA-N 468.598 4.439 0 40 JIAB C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13692258 UCDVLCYULQWNDH-HDYDNRTBSA-N 453.608 4.000 0 40 JIAB CCc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(OC)c(OC)c4OC)[C@H]3C2=O)cc1 13811193 UFYYXMOISBUMNI-UMFSSWHCSA-N 488.540 4.326 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1 14095373 QZKIPGLAHRHZJH-IBGZPJMESA-N 474.623 4.079 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1C 14155015 LBASNNXVWOUNRT-QHCPKHFHSA-N 450.516 4.401 0 40 JIAB O=C(N[C@H]1CCSc2ccc(F)cc21)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 15199256 LSJTWLMLSDURMH-SFHVURJKSA-N 452.548 4.106 0 40 JIAB O=C1c2cccc3c(Br)ccc(c23)C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2 15219948 AYSRMGABHDLRGC-UHFFFAOYSA-N 453.336 4.446 0 40 JIAB COc1cccc(-n2c(SCc3cc(=O)n4ccc(C)cc4n3)nc3ccccc3c2=O)c1 15220503 SHJWVXWBQPOFTM-UHFFFAOYSA-N 456.527 4.003 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccccc3)nc2s1 15771936 XHLCRRUEIUIYPX-UHFFFAOYSA-N 462.531 4.103 0 40 JIAB COCCCN1C(=O)c2[nH]nc(-c3ccc(Br)cc3)c2[C@H]1c1ccc(O)c(OC)c1 15920708 JIGVUOOOLIDASS-OAQYLSRUSA-N 472.339 4.135 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)C[C@H](NC(=O)c2ccccc2Cl)c2ccccc2)cc1 15968532 FSMTUETWLSYYIJ-QHCPKHFHSA-N 479.964 4.307 0 40 JIAB C[C@@H](C1CC1)N(CC(F)(F)F)C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 16014081 MJHUAUQEYQLYJV-INIZCTEOSA-N 466.525 4.237 0 40 JIAB Cc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(Br)c1)N(CCCN1CCOCC1)C3=O 16742083 KTWJYUXOTQESJC-QFIPXVFZSA-N 497.389 4.131 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Br)o2)cc1OC 20745217 MPGGXEATHZHMPC-UHFFFAOYSA-N 473.323 4.284 0 40 JIAB CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1 21124179 SQZBXWYZYZBFDY-UHFFFAOYSA-N 469.891 4.347 0 40 JIAB Cn1c(SCc2nnc(-c3ccc(Br)o3)o2)nnc1[C@@H]1COc2ccccc2O1 21179865 NTHONXJSDWXHKY-ZDUSSCGKSA-N 476.312 4.025 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)N4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1 21882625 DOIDUXSXOYWIGM-FQEVSTJZSA-N 492.689 4.413 0 40 JIAB Cc1ccc(C)c(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 22232548 NGBOKIDPYXYNGY-UHFFFAOYSA-N 456.539 4.426 0 40 JIAB O=C(NCc1ccccc1Cn1cccn1)c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 22699787 MRDSFSNTXTXYHK-UHFFFAOYSA-N 480.977 4.316 0 40 JIAB COc1ccccc1CN1CCN([C@H](c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1 22928521 JQEDGSRHPNXIKW-RUZDIDTESA-N 464.589 4.233 0 40 JIAB CNc1nn(CC(=O)Nc2cc(C)c(Cl)cc2OC)c(N)c1-c1nc(-c2ccccc2C)no1 23125395 VOVLNCJMJQHJEI-UHFFFAOYSA-N 481.944 4.142 0 40 JIAB CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1 23892639 ORNSELMXAZESMN-UHFFFAOYSA-N 489.601 4.044 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c2cccs2)cc1 30345996 ILYKBDFMJRUZSF-JYFHCDHNSA-N 473.554 4.476 0 40 JIAB COc1ccc(CN2CC[C@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)no4)cc3)C2=O)cc1 32624745 PAZPDMCCBYGONV-HSZRJFAPSA-N 468.513 4.399 0 40 JIAB Cc1c(C)c(C)c(S(=O)(=O)N2CCN(Cc3ccc(Br)cc3)CC2)c(C)c1C 32664996 IQHQPHNBBGLPOH-UHFFFAOYSA-N 465.457 4.498 0 40 JIAB CC(C)(C)c1csc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)n1 32735828 KAZNTUKUSYIDSX-MRXNPFEDSA-N 485.635 4.115 0 40 JIAB COc1ccc2cc([C@H](C)C(=O)N(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)ccc2c1 32859829 BSDZVHZPOYIZKK-ROUUACIJSA-N 459.546 4.174 0 40 JIAB CCOc1ccc(OCC)c(NC(=O)Cn2cc(-c3nc(-c4ccc(OC)cc4)no3)ccc2=O)c1 33293147 VHXWZKXQZJAQPR-UHFFFAOYSA-N 490.516 4.010 0 40 JIAB CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 33665186 ZLWAEEBFNPSYNR-HHXXYDBFSA-N 465.641 4.096 0 40 JIAB O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 40152993 DVAWEQBFKPPJQE-UHFFFAOYSA-N 464.478 4.461 0 40 JIAB COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1 46086859 YSBDCWNNIBWMBU-DHIUTWEWSA-N 452.595 4.029 0 40 JIAB O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)Nc1ccccc1OC(F)(F)F 48513879 AWVMVOAVSLTDTL-UHFFFAOYSA-N 455.483 4.493 0 40 JIAB Cc1ccc(-c2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5F)CC4)C3)nn2)cc1C 48990577 OZMLBAMGGFXIJR-QHCPKHFHSA-N 473.596 4.465 0 40 JIAB CCSc1nc2c(s1)c(=O)n(-c1ccc(C)cc1)c(=O)n2CC(=O)Nc1cc(C)ccc1C 49004113 PXFUFXOTCJTXHX-UHFFFAOYSA-N 480.615 4.285 0 40 JIAB CCN(C(=O)Cn1c(=O)n(Cc2ccc(C)c(C)c2)c(=O)c2sccc21)c1cccc(C)c1 57426930 CXESOMWXVLQMMD-UHFFFAOYSA-N 461.587 4.251 0 40 JIAB Cc1c(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)cccc1C(=O)N1CCOCC1 71823326 CVZOJJZWPYDPKZ-UHFFFAOYSA-N 464.543 4.219 0 40 JIAB CC(C)C[C@H](CC(=O)N1CCOCC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 96221629 AEAYXNBJHMUIGC-GOSISDBHSA-N 451.519 4.250 0 40 JIAB biogenic Cc1[nH]o/c(=N/S(=O)(=O)c2ccc(NC(=O)Cc3ccc(-c4ccccc4)cc3)cc2)c1C 105334379 WVANEOGFWZMDRI-AZPGRJICSA-N 461.543 4.362 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)cc1Cl 137550198 SYZMOWOFKJPVIX-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB O=C1[C@H]2[C@H]3C[C@@H]([C@@H]4Sc5[nH]c(=O)sc5[C@@H](c5cccs5)[C@@H]43)[C@@H]2C(=O)N1c1ccccc1 169680979 BKHDLVDPPNPVOY-BLVPLMKBSA-N 466.609 4.176 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(Cl)cc1 222492450 UBGZXSMUZMUADA-HSZRJFAPSA-N 454.929 4.244 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Br)cc1 223067803 NWOFGXLWWWTGLI-AWEZNQCLSA-N 498.215 4.144 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1C(C)C 223315968 IFGLAHHHIWIVGT-KRWDZBQOSA-N 495.041 4.292 0 40 JIAB COCCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421455 ZVTAOZGFLLRKEM-RUZDIDTESA-N 450.966 4.415 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)S(=O)(=O)Cc1ccccc1Cl 223642777 XMBUYAVLWIGBPJ-UHFFFAOYSA-N 456.749 4.114 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCc1ccc(OC)c(OC)c1 223869849 LGKTXBVZVWXOLI-HNNXBMFYSA-N 467.393 4.497 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C(=O)N1CCC(C)CC1 224165210 SJMUCHDQXVKVEX-UHFFFAOYSA-N 479.602 4.354 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OCC)c(OCC)c1 224547661 KUIFCRWLYRFWLO-HSZRJFAPSA-N 470.610 4.369 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224755928 KHRLZADSNPWKMY-QGZVFWFLSA-N 456.539 4.292 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c(C)c1 224774371 IDNXHKGEEBAEGY-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB Cc1c(Cl)cccc1N(CCCC(=O)NCc1ccccc1-n1ccnc1C)S(C)(=O)=O 224964071 LWKMTQAFMALZOV-UHFFFAOYSA-N 475.014 4.005 0 40 JIAB CCn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)ccc21 225090834 BAWWDWHRBAJPLX-UHFFFAOYSA-N 467.572 4.444 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C(C)(C)C)cc1Br 225433268 QWFVIBYOELADKU-OAHLLOKOSA-N 479.390 4.428 0 40 JIAB COc1ccc(CN(C(=O)COc2ccc(Cl)cc2Br)[C@H](C)C(=O)NC(C)C)cc1 225677059 KWHDKSDTEPUMMA-OAHLLOKOSA-N 497.817 4.432 0 40 JIAB CC[C@H](C(=O)NC(C)C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225730791 ZRPFEQGBFZSDKA-HSZRJFAPSA-N 457.574 4.440 0 40 JIAB Cn1cc(C(=O)Nc2cccc(C(=O)N3CCC[C@H](c4n[nH]cc4-c4cccc(F)c4)C3)c2)cn1 257262351 LLBUTLQMLWVMHM-IBGZPJMESA-N 472.524 4.221 0 40 JIAB CC1(C(=O)N2CCC3(CC2)CO[C@@H](Cc2cccc(Cl)c2)C3)CCN(c2ncccn2)CC1 257293420 QPJYPUBEPXMCSK-QFIPXVFZSA-N 469.029 4.377 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N2c3ccccc3C[C@H]2C)cc1C 260736829 IYTOBKRWPWQEHK-OAQYLSRUSA-N 478.614 4.215 0 40 JIAB Cc1ccc(N([C@H](C)C(=O)NCCSCc2cccc(Cl)c2)S(C)(=O)=O)cc1C 408543293 CQBXTLUAELVQJJ-QGZVFWFLSA-N 455.045 4.161 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)CCCC(=O)Nc1cccc(C(F)(F)F)c1 408665383 LQRIYZDQWWKQOZ-UHFFFAOYSA-N 452.429 4.395 0 40 JIAB C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 408668050 USULHBFECKVOSJ-XMCHAPAWSA-N 499.361 4.170 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@@H](C)CC[C@H]5C4=O)c3)CC2=O)cc1 408669652 RSPHBQIZNNPUHU-QOYWPIMFSA-N 474.557 4.133 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2)ccc1F 408680929 UBCIJVQJIUITPX-UHFFFAOYSA-N 484.958 4.398 0 40 JIAB COC(=O)CSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 408749665 RYBSUVWQSMSATF-UHFFFAOYSA-N 469.588 4.440 0 40 JIAB CCCCNC(=O)CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)cc1 409061638 YUNKVZRJWOUBQI-UHFFFAOYSA-N 473.820 4.210 0 40 JIAB O[C@]1(COc2ccccc2F)CCCN(Cc2cccc(OCCCn3cccn3)c2)CC1 585270693 IDOODWFOLDSOCW-AREMUKBSSA-N 453.558 4.287 0 40 JIAB Cc1nnsc1CNC(=O)CN1CCCCCCOc2ccccc2Oc2ncccc2C1 643575091 ALZSNYGAMNAQEZ-UHFFFAOYSA-N 467.595 4.105 0 40 JIAB O=C(O)CCC(=O)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccn3)C2)CC1 643579324 YMTMKBFVAGZDKV-UHFFFAOYSA-N 479.621 4.163 0 40 JIAB O=C1CC[C@@H](C(=O)N2CCC(c3ccccc3)CC2)NC(=O)c2ccccc2OCCCCCCN1 1615158537 MRDVIXQOJRPGGF-VWLOTQADSA-N 491.632 4.040 0 40 JIAB COc1ccc(OC)c(-n2nnnc2SCC(=O)N2c3ccccc3CCc3ccccc32)c1 932159 RDGSKJBPGZVVBV-UHFFFAOYSA-N 473.558 4.235 0 40 JIAB Cc1ccc2cc(CN(Cc3nnnn3Cc3ccc(F)cc3)C3CCCC3)c(=O)[nH]c2c1C 1372967 QVFVQQMQQUUTIE-UHFFFAOYSA-N 460.557 4.264 0 40 JIAB CCOC(=O)c1c(C)n(Cc2ccccc2)c2cc(Br)c(O)c(CN3CCOCC3)c12 1443864 AJBPYDNSTHAJNO-UHFFFAOYSA-N 487.394 4.475 0 40 JIAB COC[C@@H](C)OC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12 2352572 OSJFHTUJSGALPG-GFCCVEGCSA-N 455.312 4.110 0 40 JIAB CC(C)Oc1cccc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2N)c1 2371795 RQBFTNCTSMLJAH-UHFFFAOYSA-N 452.367 4.484 0 40 JIAB C[C@H](OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)C(=O)Nc1ccc(F)cc1Cl 2652152 YCSKUBYUXNLBGY-ZDUSSCGKSA-N 457.889 4.099 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)s2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 2723589 UYYFJLDPHXDYID-UHFFFAOYSA-N 466.972 4.269 0 40 JIAB COc1cc(C(=O)N[C@H](C(=O)Nc2ccc3nc(SC)sc3c2)C(C)C)cc(OC)c1OC 3408803 RLDPLMSCTOANLW-IBGZPJMESA-N 489.619 4.437 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1 3429539 NQISYFNTLMPAAK-UHFFFAOYSA-N 451.548 4.178 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 6142712 ONILYISVQIJINA-UHFFFAOYSA-N 452.319 4.207 0 40 JIAB COc1cc(NC(=S)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccccc3)nn2C)cc(OC)c1 8635780 AJLHXMZQAHWCRD-LEEZEASISA-N 491.661 4.269 0 40 JIAB biogenic,in-vitro COc1ccc(NC(C)=O)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 8719192 JPKHOLZOHCWUFH-UHFFFAOYSA-N 477.546 4.284 0 40 JIAB CCOCCCNC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 8836646 FCLDWBBDKKLUDS-UHFFFAOYSA-N 468.355 4.075 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1ccc(-c2ccc(F)cc2)o1 8862249 VAQYEVJLGWXRCL-UHFFFAOYSA-N 455.445 4.226 0 40 JIAB CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)CC1 8897423 DVRFOWPNHHJBAK-UHFFFAOYSA-N 482.993 4.395 0 40 JIAB CCc1ccc2oc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)cc(=O)c2c1 8917631 KOJACCKIJGHAIG-INIZCTEOSA-N 454.548 4.028 0 40 JIAB CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1cc(-c2ccncc2)nc2ccccc12 9126254 VBGHTXDYZGFXHN-UHFFFAOYSA-N 468.513 4.169 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CC(C)C)C(=O)C(C)(C)CO3)c(C)c1 9172832 YQLNERDGUMABQY-UHFFFAOYSA-N 473.595 4.162 0 40 JIAB O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC(C(=O)N2CCCCCC2)CC1 9216935 CHTWSASTAZFKAJ-UHFFFAOYSA-N 460.578 4.168 0 40 JIAB Cc1ccc(CN2C[C@H](C(=O)OCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2=O)cc1 9232203 NTBGRWWSJNTZMF-OAHLLOKOSA-N 468.859 4.198 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(Cl)cc1 9320713 CMMIDRDEXKEISS-UHFFFAOYSA-N 494.978 4.031 0 40 JIAB COc1ccc(OC)c([C@@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2cccs2)c1 9382267 NDEZBQDOABQUSY-FQEVSTJZSA-N 485.587 4.128 0 40 JIAB CCn1c(S[C@@H](C)c2nc3scc(-c4cccs4)c3c(=O)[nH]2)nnc1N1CCOCC1 9429050 ZMZJJPTWLSYRSQ-LBPRGKRZSA-N 474.637 4.014 0 40 JIAB COc1ccc([C@@H](CNC(=O)[C@H]2CCCN(C(=O)Nc3ccccc3)C2)N2CCCCC2)cc1 9446417 BBLWFOFPAXKPSA-WIOPSUGQSA-N 464.610 4.283 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1C)C(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 9451411 MAFFTVKJNPGOHO-FCHUYYIVSA-N 468.619 4.372 0 40 JIAB C[C@@H](Sc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1)C(=O)Nc1ccc(F)cc1 9464509 RNSFMYUVTQMTAD-CQSZACIVSA-N 463.556 4.261 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 9478636 XIBMVNGHIMCGHD-UHFFFAOYSA-N 462.955 4.418 0 40 JIAB CCNC(=O)NC(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C(C)C 9507346 IVAQBHRZJJPWPC-UHFFFAOYSA-N 453.568 4.004 0 40 JIAB Cc1ccc2c(COC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccc3)C4=O)cc(=O)oc2c1 9509596 XWOAYFCQJCEDIP-UHFFFAOYSA-N 453.450 4.255 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C)c2C)c1 9525763 PMNPFWZXUZFUPR-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB Cc1cc(C(=O)CSc2nnc(C[C@@H]3CCS(=O)(=O)C3)o2)c(C)n1Cc1ccccc1Cl 9580328 BIPWTLOECCOISE-INIZCTEOSA-N 494.038 4.142 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(OC)cc2)nc1C 9592312 ISMPLPLWDQJLGI-SFHVURJKSA-N 480.473 4.242 0 40 JIAB O=C(NC[C@@H]1CCCO1)c1ccccc1NCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1 9788811 HLSPDPCXPFTYHR-SQJMNOBHSA-N 471.557 4.174 0 40 JIAB Cc1ccc(N(CC(=O)NCCCc2cccc(C)c2)S(=O)(=O)c2ccc(F)cc2)cc1 10110711 WWZLQPMRZKJAIJ-UHFFFAOYSA-N 454.567 4.387 0 40 JIAB CN(C(=O)CN(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 10285258 SALFFZDRDUFYAI-UHFFFAOYSA-N 459.365 4.307 0 40 JIAB COc1cc(OC)cc(C2=NC3(CCCC3)N(C(=O)c3ccc(OC)c(OC)c3)C2=S)c1 10433624 BIDGDOGSCKXSEG-UHFFFAOYSA-N 454.548 4.264 0 40 JIAB COC(=O)c1ccc(NC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)cc1 11120562 KLFKRLMSEVVKBC-UHFFFAOYSA-N 464.543 4.411 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2)c1cc(-c2ccccc2)on1 11915838 MVLVHHHCBRDUPD-INIZCTEOSA-N 451.548 4.443 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)cc1)N(Cc1ccco1)C(=O)CNC(=O)c1cccs1 12488784 SMKBTKPNJIQKES-HSZRJFAPSA-N 481.618 4.454 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc4c(c3)OCCO4)c2)cc1C 12552136 BUZAAYHQAGXCSH-UHFFFAOYSA-N 486.977 4.459 0 40 JIAB Cn1c(C[C@H](NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c2ccccc2)nc2ccccc21 12628734 QGJKQNVCGWXLOA-FQEVSTJZSA-N 469.513 4.283 0 40 JIAB Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)NC[C@@H](c1cccs1)N1CCC(C)CC1 12759189 PEMSZZJZTYRATN-SFHVURJKSA-N 494.587 4.343 0 40 JIAB CCc1ccccc1Nc1nnc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)s1 12776899 XIDYEVJAKCAGOO-UHFFFAOYSA-N 476.649 4.157 0 40 JIAB CCOc1ccc2oc(C(=O)N3CCN(CC(=O)Nc4ccccc4Cl)CC3)c(C)c2c1 12782873 ACAFESXIPUVAJU-UHFFFAOYSA-N 455.942 4.190 0 40 JIAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccnc1 12805420 AELFIWLEONTYJW-RHSMWYFYSA-N 496.662 4.471 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)Cc2ccco2)cc1 12808933 NWIWFXAOHOBZGE-UHFFFAOYSA-N 464.902 4.104 0 40 JIAB Cc1sc2ncnc(N[C@@H](C)C(=O)NCc3ccc(C(=O)N4CCCCC4)cc3)c2c1C 12907211 WFLKNTXVQHROON-INIZCTEOSA-N 451.596 4.051 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 12927085 SKQZZYDAQCTOIJ-DEOSSOPVSA-N 467.591 4.154 0 40 JIAB CSc1nc2sc3c(c2c2nnc(SCC(=O)NCc4ccccc4)n12)CC(C)(C)OC3 13554937 UQQPQANPIRPIAG-UHFFFAOYSA-N 485.660 4.321 0 40 JIAB Cc1cc(S(=O)(=O)N2CCC[C@H](C(=O)NC34CC5CC(CC(C5)C3)C4)C2)ccc1Cl 13563386 HWTRQLCCIMYVRD-HJGBXLFDSA-N 451.032 4.134 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@H]2C)c2ccc(F)cc2)cc1 13668609 AAEBEYKKEIXYBL-GOSISDBHSA-N 468.550 4.398 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)cc1OC 13679066 MTEUAPFSZQZENX-AWEZNQCLSA-N 487.405 4.191 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc3c(c2)NC(=O)[C@@H](C)S3)c1 14998219 SBYJFLGHRKKYLN-OAHLLOKOSA-N 491.635 4.189 0 40 JIAB CCOC(=O)c1c(N)oc2c(-c3ccc(NC(C)=O)cc3)c3c(C(=O)OCC)c(N)oc3cc12 15022456 LOVXZQMBHAJZAA-UHFFFAOYSA-N 465.462 4.322 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC[C@H]2CC(=O)Nc2ccc(Br)c(C)c2)cc1 15391201 BRWCXMAHVBYUED-KRWDZBQOSA-N 481.412 4.338 0 40 JIAB O=C(Cn1cnc2ccccc2c1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 16070118 DZNVVTKLOJGEDU-HXUWFJFHSA-N 456.933 4.480 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2ccccc2)CC1 19499550 SWYLXXHKELAVTP-RUZDIDTESA-N 485.636 4.188 0 40 JIAB O=C(C[C@H]1C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3n21)Nc1cccc(C(F)(F)F)c1 19817545 ANCUXUFIDVLXJW-LPHOPBHVSA-N 458.440 4.151 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@H]1c1cccc(O)c1 19820621 YJGYXOPDFDYNMM-ZEQRLZLVSA-N 455.514 4.100 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)c(C)c1 20004300 VHIWQOYYVWVVLR-ZJSXRUAMSA-N 450.604 4.379 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@@H](C)c2ccc(OC)cc2)CC1 20018408 XYOLKMHPZIYXST-INIZCTEOSA-N 481.014 4.025 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)c2cccc(Br)c2)cc1 20023538 NUEIBUCIUKLPOK-INIZCTEOSA-N 467.429 4.193 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(C)c4C)CC3)c(=O)[nH]c2c1 20083495 WEQDGPYLHAIGFI-AREMUKBSSA-N 499.663 4.415 0 40 JIAB Cc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 20103023 UTWLWRVGKDPQIP-UHFFFAOYSA-N 472.614 4.393 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20111255 DONBYDBCKBBUON-SFHVURJKSA-N 486.565 4.224 0 40 JIAB O=c1c(N2CCOCC2)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20218968 VLOHQSQKSZWFDK-UHFFFAOYSA-N 488.297 4.066 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1 20488064 DDDAZWCCKFYUBD-IBGZPJMESA-N 468.575 4.167 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21 20574087 FHZNVSLFEDYAER-VWLOTQADSA-N 493.972 4.267 0 40 JIAB O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(F)c(F)c1 20798838 JLGCFPSWLNTVDT-XMMPIXPASA-N 461.512 4.004 0 40 JIAB COc1ccccc1NC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O 22254487 PHRNKZWMOQCNLB-UHFFFAOYSA-N 488.537 4.070 0 40 JIAB COc1cc(NC(=O)c2cccc(I)c2)ccc1N1C(=O)c2ccccc2C1=O 22818551 VCOPRHHYGMOTTE-UHFFFAOYSA-N 498.276 4.353 0 40 JIAB COC(=O)c1sc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)nc1C 24193061 YROSLPFBPLMCHI-GOSISDBHSA-N 498.582 4.186 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN1c2ccc(F)cc2-c2ccccc2S1(=O)=O 24607874 QTAOMZBFJDSACB-INIZCTEOSA-N 481.549 4.168 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSCc2ccccc2)cc1C(=O)N1CCC(C)CC1 26118457 HQUXXLSBWIDYSE-UHFFFAOYSA-N 478.705 4.492 0 40 JIAB COC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1 26687940 KWEYGISFDVLQGD-NRFANRHFSA-N 464.572 4.424 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NC(c1ccccc1)c1ccccc1 29754815 CKWSCIKTOKGENP-MUUNZHRXSA-N 453.542 4.281 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1cccc(NC(=O)C2CC2)c1)OCc1ccccc1 32857521 RIHYJKBIZPSTRT-VWLOTQADSA-N 471.557 4.189 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)NCCS(=O)(=O)Cc3ccccc3)cc12 32921789 KOASLCLJHCMSRD-UHFFFAOYSA-N 488.034 4.453 0 40 JIAB O=C(Nc1ccc(F)c(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c1)C1CCC1 32931700 DWJIVJHVLHNRFF-UHFFFAOYSA-N 488.562 4.149 0 40 JIAB O=C(COc1ccc(F)cc1)Nc1ccccc1OCc1cc(=O)n2cc(Cl)ccc2n1 33068229 DLGVMCRCAVIAGC-UHFFFAOYSA-N 453.857 4.084 0 40 JIAB O=C(Nc1cc(Cl)cc(Cl)c1)[C@@H]1CCCN1C(=O)CCC(=O)N1CCC(c2ccccc2)=N1 33096482 DCKZXHAIJRIGDG-NRFANRHFSA-N 487.387 4.340 0 40 JIAB CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1[C@H](C)NC(=O)c1ccccc1C 35086198 FSHYVBMQZJUAMI-HNNXBMFYSA-N 480.619 4.438 0 40 JIAB Cc1cccc2c1NC(=O)[C@]21[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2CCCN21 35374515 NEPASYFAGKCLAO-LKFSIGMXSA-N 463.537 4.010 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)NC[C@@H](c3cccs3)S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1 38564059 VLELIMGOYYAOAS-XXBNENTESA-N 482.627 4.049 0 40 JIAB COc1ccc(NC(=O)N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cc1 40038959 SOJBOOUEIZUQJV-UHFFFAOYSA-N 461.444 4.114 0 40 JIAB CC(=O)N1CCc2cc(S(=O)(=O)Nc3ccc(NC(=O)c4ccoc4)cc3C(F)(F)F)ccc21 40115228 QQCVEJCLIQZKCP-UHFFFAOYSA-N 493.463 4.261 0 40 JIAB C[C@H]1Cc2ccccc2N1C1CCN(C(=O)c2cn(-c3cccc(Br)c3)nn2)CC1 40135624 JPXIOUNNMZJOBM-INIZCTEOSA-N 466.383 4.086 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1 44791409 LJBORYHAFCSGEA-UHFFFAOYSA-N 455.285 4.095 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)N[C@H](CCSC)C(=O)Nc2ccc(F)cc2)n1 46086469 PXCRXNJJZOTJLE-OAHLLOKOSA-N 456.996 4.261 0 40 JIAB Cc1cccc(NC(=O)Cn2c(C)cc(C)c(S(=O)(=O)c3ccc(Br)cc3)c2=O)c1 49421574 ZBJLGSUDIIBPTM-UHFFFAOYSA-N 489.391 4.008 0 40 JIAB CC[C@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C[C@@H]1CCCO1 57640964 UFTOEFQLKKNQSV-LADGPHEKSA-N 480.613 4.161 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)C(=O)c1ccccc1-2 65591698 DFRMRARZBKVJNT-UHFFFAOYSA-N 461.524 4.408 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)c3ccc(Br)s3)c2=O)cc1 67206511 DVXZOBZRATWBGN-UHFFFAOYSA-N 475.389 4.288 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)N1CCCc2ccccc21 67318372 FKRUSKCHJAOUPX-UHFFFAOYSA-N 463.497 4.093 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3cccnc3)no2)c2ccccc21)Nc1cccc(Cl)c1 67318402 HXXPKVCWPUZPBH-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB COc1cc(OC)c(NC(=O)CN2C(=O)C(c3ccccc3)=NC23CCCCC3)cc1Cl 71327985 ZACWKXLCWNJVSJ-UHFFFAOYSA-N 455.942 4.288 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc3ccccc3[nH]c2=O)cc1 85876098 NSMDEPLXDLOJRR-KRWDZBQOSA-N 481.460 4.457 0 40 JIAB biogenic CC(C)n1cnc([C@H]2CN(C(=O)c3ccccc3)c3ccc(C(=O)NCCc4ccncc4)cc32)n1 96156514 ZDYUJOHHRKETOT-DEOSSOPVSA-N 480.572 4.019 0 40 JIAB CCOc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102753473 JBORHJLCHNCQBK-DNVJHFABSA-N 464.905 4.495 0 40 JIAB CCOc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 113936029 GSAGENGMNZRDPE-UHFFFAOYSA-N 488.537 4.076 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1)c1ccc2c(c1)CCCC2 222953502 QJZHADGSZDIZTI-OAQYLSRUSA-N 468.663 4.417 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 223021037 XJFFUAZAPSRDHH-FQEVSTJZSA-N 457.574 4.442 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O 223263018 SGQKXVKMSCXGCU-GFCCVEGCSA-N 464.893 4.011 0 40 JIAB Cc1cc(OCC(=O)N(CCc2ccccc2)[C@@H](C)C(=O)NCC(C)C)ccc1Br 224505309 GADWNKIDHCENSZ-IBGZPJMESA-N 475.427 4.368 0 40 JIAB CSc1nnc(NC(=O)c2ccc(CN(c3cccc(Cl)c3)S(C)(=O)=O)cc2)s1 224605175 PQTCWCADCNASSH-UHFFFAOYSA-N 469.013 4.132 0 40 JIAB Cc1cc(N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)ccc1Br 224867156 AGNZBAKVKISWLQ-UHFFFAOYSA-N 481.290 4.061 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccccc2)c1 224900127 VBZVNHJPTVWMHG-UHFFFAOYSA-N 465.575 4.129 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(F)c(F)c1 225348921 AGDIMDWNSIYPST-UHFFFAOYSA-N 493.576 4.212 0 40 JIAB CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)s1 225450760 XVZFIDFFIJFTMA-NSHDSACASA-N 495.479 4.137 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccncc1 225661693 GPIJYBDGLOVHRJ-UIOOFZCWSA-N 498.612 4.277 0 40 JIAB CCOc1ccc(CCC(=O)N(Cc2cccc(OC)c2)[C@@H](C)C(=O)NC(C)C)cc1OCC 225662836 FOCLTDICAGNVBX-FQEVSTJZSA-N 470.610 4.367 0 40 JIAB COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2cc(F)ccc2C)c1 257215319 CPOSCZXYMQDKEM-FXSPECFOSA-N 453.558 4.346 0 40 JIAB CC(C)Oc1ccc([C@H]2CN(C(=O)C3(c4ccccc4F)CCOCC3)[C@@H]3CCNC[C@H]23)cc1 257241980 IAMVPIKWJWQHIU-JQYIIUTOSA-N 466.597 4.265 0 40 JIAB Cc1ccc(-c2csc(NC(=O)CN3CC[C@](C)(O)[C@@H](Oc4cccc(F)c4)C3)n2)cc1 257307748 TTXMLFSRVVSCRE-URXFXBBRSA-N 455.555 4.100 0 40 JIAB COc1ccc(F)cc1-c1ccc(CC2(C(=O)NCCn3nccc3C)CCOCC2)cc1 257325365 WSQXBCDCFBXIQE-UHFFFAOYSA-N 451.542 4.162 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CC[C@@]3(CN(Cc4ccccc4)C(=O)O3)C2)cc1 257343671 ZTYDLSZYKKOKPR-SANMLTNESA-N 458.518 4.071 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)C(C)C)Oc3ccc(C(C)(C)C)cc32)cc1 260913001 ZJSLSPIIGBQPIB-WZONZLPQSA-N 458.624 4.410 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccc(Cl)cc2)c1C 408542298 IFWRIXASQZRLQM-UHFFFAOYSA-N 472.014 4.101 0 40 JIAB COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC(=O)c1cccc(Cl)c1 408558339 QRHDOWJDQXHOIL-UHFFFAOYSA-N 456.951 4.348 0 40 JIAB CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1 408584240 NJEFEUVUUPTRKD-UHFFFAOYSA-N 459.568 4.462 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 408615181 MXCXXELSRPODAQ-UHFFFAOYSA-N 465.575 4.246 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)cc5C)C4)cc3)C(=O)[C@@H]2C1 408651892 CNYYCHUIWDSGDB-AJSBUHFISA-N 472.541 4.108 0 40 JIAB Cc1c(NC(=O)COC(=O)[C@@H]2CC(=O)N(C3CCCCC3)C2)ccc(Br)c1Cl 408654039 JEEMRBILQAWLLZ-CYBMUJFWSA-N 471.779 4.074 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)cc1 408654424 BOSUNPIQMNQYEF-UHFFFAOYSA-N 460.914 4.053 0 40 JIAB COc1ccccc1Oc1ccc(N2C[C@@H](C(=O)OCC(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 408659695 MROXZNLOIKANOC-FPOVZHCZSA-N 488.540 4.261 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(C)c(Cl)c4)c3)C(=O)[C@H]21 408669314 VVAOOVAOXSBGRD-BKMALILDSA-N 478.932 4.146 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@@H]5C4=O)cc3)CC2=O)cc1 408672006 UVOJAMPKSMJBFN-YGOYIFOWSA-N 472.541 4.053 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4N4CCOCC4)C3=O)c[nH]c12 409203917 ZWZGSHHQCJQFTN-HMAPJEAMSA-N 490.585 4.242 0 40 JIAB COc1ccc(CCNC(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)cc1 409246320 AZRMARFNYLLITC-FQEVSTJZSA-N 466.603 4.026 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2c(F)cccc2F)cc1Cl 409392596 RXPOSSQTINBNQB-UHFFFAOYSA-N 494.947 4.499 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3cccnc3C)Cc3ccccc31)N2Cc1cccnc1 643578350 UBIRWYBBUCMZCG-FTJBHMTQSA-N 483.616 4.217 0 40 JIAB CC[C@H](C)[C@@H]1NC(=O)C2(CCCCOCCCNC1=O)CCN(Cc1cc(C)ccc1C)CC2 643581669 OXUUDQYNHRADHA-DHLKQENFSA-N 471.686 4.123 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc3c(c2)CNCCCCCCCN3C(=O)COC)cc1 643584488 OBAXKVGMUGMTCY-UHFFFAOYSA-N 467.610 4.048 0 40 JIAB CC(=O)N1CC2=C(C1=O)[C@@H](c1cccc(OCc3cccnc3)c1)c1c[nH]c3cccc(c13)N2 1547138770 RLYMIKCCIGHMTG-DEOSSOPVSA-N 450.498 4.342 0 40 JIAB biogenic Cc1cnc(Nc2cccc([C@H]3CN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CCO3)n2)s1 2037834750 KGRSZDPYLBNXJF-QGZVFWFLSA-N 484.525 4.371 0 40 JIAB COC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C(=O)Nc2ccc(F)cc2)c1C 871295 BKWFJCRXIYOLEL-UHFFFAOYSA-N 456.495 4.424 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(C)cc4)nc3cc2C)cc1OC 881493 JNPWHXBXAZENPL-UHFFFAOYSA-N 461.547 4.181 0 40 JIAB CCOc1ccc(N(C(=O)C(C)C)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1 938803 PPLRNVPHFWZNDT-UHFFFAOYSA-N 452.532 4.206 0 40 JIAB CC1(C)C[C@@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)C1 949332 PYANQYISILBKSQ-JIPXPUAJSA-N 497.661 4.365 0 40 JIAB CCOC(=O)c1ccc(-n2cc(C(=O)[C@H](Cc3ccc(Cl)cc3Cl)C(=O)OCC)nn2)cc1 1403868 SABIAJQQXQARDD-SFHVURJKSA-N 490.343 4.356 0 40 JIAB COc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3cccs3)CC(=O)N21 2125312 RPCORDVOTPIQIQ-OFVILXPXSA-N 457.555 4.123 0 40 JIAB biogenic COc1cc(CCC(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc(OC)c1OC 3275779 QJHCSRYVRPCJDP-UHFFFAOYSA-N 450.539 4.269 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3Oc3ccccc3)n2N)cc1OC 3529022 BYHKTLPXWYEWBU-UHFFFAOYSA-N 477.546 4.199 0 40 JIAB O=S(=O)(c1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1)N1CCOCC1 6181546 KOOQVZYOIBKKDJ-UHFFFAOYSA-N 493.614 4.060 0 40 JIAB COc1ccc(-n2nc3c(c2NC(=O)c2cc(Br)ccc2Cl)C[S@](=O)C3)cc1 6559381 LLYGPPQHRHVZFA-MUUNZHRXSA-N 480.771 4.311 0 40 JIAB Cc1cc2nc3s/c(=C/c4cc(Br)c(O)c(Br)c4)c(=O)n3c2cc1C 6794139 VRJMMTLYOGGKAZ-VIZOYTHASA-N 480.181 4.304 0 40 JIAB CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 8836427 UQIDPKUFMFPEBZ-UHFFFAOYSA-N 478.530 4.360 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8994841 RVQAMPLYYJLQPS-DEOSSOPVSA-N 480.540 4.217 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)COc1ccc(Cl)c(C)c1 9128635 LJMFDQWSFHKRCO-UHFFFAOYSA-N 466.987 4.239 0 40 JIAB O=C(NCc1ccco1)c1c(NC(=O)c2nn(-c3ccc(F)cc3)ccc2=O)sc2c1CCCC2 9206279 YCKHTZAKBSXDQV-UHFFFAOYSA-N 492.532 4.087 0 40 JIAB Cc1c(NC(=O)CSc2nccn2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C 9217754 DHSUQHQIHYMQQN-UHFFFAOYSA-N 498.406 4.163 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)c3ccc(F)c(F)c3)scc12 9381682 BUMBOAMSJQFVRV-UHFFFAOYSA-N 485.468 4.163 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)Cc3ccc(Cl)cc3)cc2)cc1 9397687 CQSAVBSNACQQEJ-UHFFFAOYSA-N 472.950 4.272 0 40 JIAB COc1ccc([C@H]2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1OC 9431217 PDPSGJZKUPAZGC-SANMLTNESA-N 483.586 4.366 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCc3nc(-c4ccsc4)no3)c2)cc1 9467912 IAFZWEFFZKSFCR-UHFFFAOYSA-N 484.559 4.179 0 40 JIAB Cc1ccc(-n2nnnc2SCC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)cc1C 9640241 GOINRWUEBIKINN-OAQYLSRUSA-N 453.568 4.478 0 40 JIAB COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)Cn2c(=O)oc3ccccc32)cc1OC 9663526 UJLQYWKRBDNJSB-SFHVURJKSA-N 463.515 4.051 0 40 JIAB CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](Cc2ccccc2)c2ccccc2)C1=O 9778720 ULCGKCCVVLWIPC-UFHPHHKVSA-N 455.558 4.334 0 40 JIAB CCn1c(SCC(=O)OCC(=O)c2ccc(Br)s2)nnc1-c1cccs1 9883971 OHUGQHAJEHEFBJ-UHFFFAOYSA-N 472.411 4.369 0 40 JIAB CCCn1c(CSc2nnc(NCc3ccco3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21 9969044 ILVBJYCYFDIGHU-UHFFFAOYSA-N 492.652 4.046 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@H](OC(=O)c1cccc(C)c1)C(=O)O 9974303 HEWBPJNKDAQEJR-ZEQRLZLVSA-N 489.524 4.340 0 40 JIAB CCN(Cc1ccccc1)C(=O)CN1C(=O)N(c2ccc(C)cc2)S(=O)(=O)c2ccccc21 10272715 FIJHJKBRUREJEQ-UHFFFAOYSA-N 463.559 4.179 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 10371132 UAWGLIBLZQFTAX-UHFFFAOYSA-N 455.511 4.003 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)c(C)c1 10446489 KAHIGZKCOIWLBC-UHFFFAOYSA-N 482.558 4.014 0 40 JIAB CS(=O)(=O)N(CC(=O)N1CCCc2ccccc21)c1ccc(OCc2ccccc2)cc1 10449593 BOTBMQIAJGALEC-UHFFFAOYSA-N 450.560 4.011 0 40 JIAB CCOc1ccc([C@H](C)NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1OCC 10543974 NKXTZGFYHMNCQV-ZDUSSCGKSA-N 458.374 4.295 0 40 JIAB CCCn1c(SCC(=O)NCCCN(C)c2ccccc2)nc2sc3c(c2c1=O)CCC3 11293993 IJWPWOXCIDWEEX-UHFFFAOYSA-N 470.664 4.092 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCC(=O)Nc1ccccc1SC(F)F 11332129 HLNZHNAKQOSVET-UHFFFAOYSA-N 498.573 4.280 0 40 JIAB Cc1cccc(C)c1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 12462939 XUHLSWWHVWMZTM-UHFFFAOYSA-N 465.553 4.456 0 40 JIAB biogenic,in-vitro CCN(CC)C(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 12657180 WEZGTTICSWUZNC-QIQNXJQHSA-N 493.735 4.149 0 40 JIAB biogenic CN(Cc1c(F)cccc1Cl)C(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccco2)c1 12697284 DZVBOQQFOXDBKZ-UHFFFAOYSA-N 471.337 4.476 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=O)Nc1ccccc1F 12709077 ULHXGVFLZIPWAG-UHFFFAOYSA-N 470.545 4.060 0 40 JIAB CN(CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1)Cc1ccccc1Br 12769155 UOXQCHRKUAPZAL-UHFFFAOYSA-N 468.277 4.119 0 40 JIAB O=C(Cc1csc(-c2ccccn2)n1)OCC(=O)c1ccc(NC(=O)c2ccccc2)cc1 12845665 MTTOVVMMSOJVTC-UHFFFAOYSA-N 457.511 4.426 0 40 JIAB CCOC(=O)/C=C/c1ccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12877908 WQAULOIROCIWQI-RFJQLNFBSA-N 450.579 4.409 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccccc1Cl 13013801 CIVORSBPSGIXRP-UGSOOPFHSA-N 471.804 4.133 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N[C@H](C)c1cccc(Cl)c1 13030283 LDUDRZGPSVLYLF-CQSZACIVSA-N 452.780 4.159 0 40 JIAB CN(C)[C@H](CNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3)c1ccccc1Cl 13072920 MFBMNTNNAGQKQJ-LJQANCHMSA-N 472.058 4.380 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 13498473 XXCJCELGZPZZEU-RDGATRHJSA-N 490.608 4.097 0 40 JIAB O=C(Nc1ccccc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)o1 13513048 UDXPVKCCAYEJEH-XNTDXEJSSA-N 455.264 4.180 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(Cl)cc1 13583908 BNGNTORDAGIROR-UHFFFAOYSA-N 484.961 4.140 0 40 JIAB COC(=O)c1cccc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 13674474 DZQMCUBXNLLAOV-QGZVFWFLSA-N 468.531 4.059 0 40 JIAB CCCn1nc(C)c2c(C(=O)N3CC[C@@H](C(F)(F)F)n4nccc43)cc(-c3cnn(C)c3C)nc21 13960971 FBLLDGBIEZEUCX-SFHVURJKSA-N 486.502 4.209 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 14110007 XQUHQMPHAVKZMR-INIZCTEOSA-N 451.386 4.051 0 40 JIAB Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCCCCCc3nc(-c4cccs4)no3)c12 14167011 BRJUCEOLRXRRMH-UHFFFAOYSA-N 450.568 4.408 0 40 JIAB CC[C@H](C)n1c(-c2cccc(S(=O)(=O)N(CC)CC)c2)nn(CN(CC)CC)c1=S 14242258 FKCGIEXNCUBLID-KRWDZBQOSA-N 453.678 4.382 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1Br 14271054 SJYOSDTZAZPSLG-UHFFFAOYSA-N 462.138 4.486 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)cccc2c1=O 15524691 HSEQEAKHMGIHMU-UHFFFAOYSA-N 462.527 4.271 0 40 JIAB O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCC2)c1sc2ccccc2c1Cl 16734969 OOHNRMWZAWRWQT-LLVKDONJSA-N 495.047 4.274 0 40 JIAB COc1ccc(N2CCn3c(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)nnc32)cc1 16953989 PUYMDNFNBUHQQX-UHFFFAOYSA-N 465.457 4.068 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)cc2F)n(-c2nc(O)c3cnn(-c4ccc(C)c(C)c4)c3n2)n1 17053551 VCOYCUJSJINQFJ-UHFFFAOYSA-N 475.459 4.163 0 40 JIAB COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccncc3)ccc2Cl)cc1Cl 17585837 WAPPTEHFFMHDNH-UHFFFAOYSA-N 482.345 4.459 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(C)cc(C)cc1C 20007311 FHAJTYPCUMFRHQ-QFIPXVFZSA-N 466.603 4.457 0 40 JIAB COCCSc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20441766 FOCZWRBSGXKKBW-UHFFFAOYSA-N 492.692 4.388 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)sc2c1 20569642 UNHDMKYXEVRWIF-UHFFFAOYSA-N 484.534 4.447 0 40 JIAB O=C(Nc1nc2ccccc2s1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 20836919 QNJZBSJLFZFQLL-UHFFFAOYSA-N 496.589 4.199 0 40 JIAB COc1ccc(OC)c(NC(=O)Nc2ccccc2OCc2cc(=O)n3cccc(C)c3n2)c1 21156814 KWZRTHXQTXFRJO-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB CCc1ccccc1NC(=O)CN1CCN(CC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)CC1 22789850 COTIGEVJISXSCH-UHFFFAOYSA-N 490.623 4.294 0 40 JIAB COc1cc(C(=O)NC[C@H](c2cccs2)N2CCc3ccccc3C2)cc(OC)c1OC 22907702 ZETGQOLKDFEBTO-HXUWFJFHSA-N 452.576 4.303 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3ccccc3)cc(C(=O)Nc3ccc(F)cc3F)c12 23128239 IEXIBJULFKCHFZ-QGZVFWFLSA-N 482.512 4.297 0 40 JIAB CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc2)cc1 23221448 UONPBBBWCDISHX-QGZVFWFLSA-N 472.497 4.200 0 40 JIAB COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1 23254174 PVKPENZPCBDCQB-VMPITWQZSA-N 484.600 4.217 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C[C@@H]2COc3ccccc3O2)c(OC)c1 24654937 AXNFHCZWNXLVBN-OAQYLSRUSA-N 485.540 4.469 0 40 JIAB CS(=O)(=O)N1CC[C@H](C(=O)NC(c2ccccc2)c2ccccc2)Oc2ccc(Cl)cc21 30944297 QKNQEPUUQGNUPY-JOCHJYFZSA-N 470.978 4.163 0 40 JIAB O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(Br)cc1Br 32707882 VUWYBFQDAIOJQZ-UHFFFAOYSA-N 469.162 4.123 0 40 JIAB CCS(=O)(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)o2)cc1 34791454 FHFDNBQNLPZMKV-UHFFFAOYSA-N 466.972 4.191 0 40 JIAB CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)[C@H](C)C1 35369249 SABMLPUCQMUYOZ-SJORKVTESA-N 482.556 4.030 0 40 JIAB O=C(C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)OCc1cn(-c2ccccc2)nc1-c1cccs1 40157143 FAWMIVXXKCIMPN-HXUWFJFHSA-N 490.516 4.298 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@H](C)Oc4ccccc43)cc2)cc1C 41158021 AUGONUSUZMALBQ-IBGZPJMESA-N 466.559 4.297 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1Cl 44883837 SFUCVXXABGNPMU-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB CC(=O)c1ccc(NC(=O)CN2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1 57688672 RIYLUUUCTQVOQW-UHFFFAOYSA-N 454.983 4.427 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3Cl)Oc3cc(C)ccc32)cc1 64986058 WCBUGMQVHVFFCI-HSZRJFAPSA-N 470.978 4.230 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(C(C)=O)cc3)nc3ccsc3c2=O)c1 67689957 BZBOMHSCAIQBNV-UHFFFAOYSA-N 479.583 4.448 0 40 JIAB CCOC(=O)C[C@H](c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1oc(CO)cc(=O)c1O 71282193 UWMQPERAYIEGPK-OAHLLOKOSA-N 452.381 4.202 0 40 JIAB CCOC(=O)N(C)c1ccc(NC(=O)N(Cc2ccccc2)[C@@H](C)CN2CCOCC2)cc1 78747764 XTUDLTSQJHMGMM-FQEVSTJZSA-N 454.571 4.034 0 40 JIAB COc1ccc([C@@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 84415913 LBOXAAAGWCNZDY-XMMPIXPASA-N 468.509 4.485 0 40 JIAB COc1ccccc1CC(=O)NCCN1C(=O)S/C(=C/c2ccc(Cl)c(Cl)c2)C1=O 96593059 CXFRMAVBMRIFTQ-WOJGMQOQSA-N 465.358 4.397 0 40 JIAB CCc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4OC)[C@H]3C2=O)cc1 102768322 FKTACQKFCWTYRG-TWJOJJKGSA-N 488.540 4.326 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4n[nH]c(=O)c5ccccc45)cc3)sc2c1 104927100 PZXDGCBPKCPYDA-UHFFFAOYSA-N 470.510 4.304 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OC(C)C 107941482 QQMKNVOLCGEIFC-OCKHKDLRSA-N 462.474 4.436 0 40 JIAB COc1ccc(Cl)cc1N1CC[C@H](NC(=O)c2ccc(C)c(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c2)C1 108073593 AUQYQARBWHFDAW-ACRUOGEOSA-N 496.007 4.345 0 40 JIAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)SC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 118923074 XFSLRTNEYJQNTE-IHPXFDPXSA-N 480.671 4.184 0 40 JIAB Cc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2Cl)cc1C 222829663 SMGNFAIPQVDASQ-UHFFFAOYSA-N 450.988 4.220 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccc(Cl)cc1 222837720 UDISZIWTCXALML-XMMPIXPASA-N 466.965 4.114 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccccc32)cc1 222862141 KOGHCQSACOYIMF-DEOSSOPVSA-N 464.587 4.089 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1)c1ccc2c(c1)CCCC2 223091265 COWXSEBHRYMGTQ-RUZDIDTESA-N 454.636 4.375 0 40 JIAB O=C(NCCCO)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223134926 HJWSTBSZTJNYCN-RUZDIDTESA-N 464.993 4.021 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)S(C)(=O)=O)c1 223262167 DCCDLSUGRNCNSK-UHFFFAOYSA-N 478.058 4.160 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(CN(c3cc(C)ccc3C)S(C)(=O)=O)cc2)cc1OC 223410177 HNCQFPBWTMOTML-UHFFFAOYSA-N 496.629 4.259 0 40 JIAB CC[C@@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1cc(Cl)ccc1C)S(C)(=O)=O 224102382 RSYPWUYRUZCTGV-FQEVSTJZSA-N 453.004 4.005 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1 224611796 WVBPWUUSYLRVRB-UHFFFAOYSA-N 495.620 4.318 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1 224811613 QHGQQIVLDQECQY-YVUGPFRESA-N 468.600 4.190 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 224864582 VDRXWFXJBADOJW-UHFFFAOYSA-N 478.920 4.100 0 40 JIAB CC(C)c1ccccc1N(CC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)S(C)(=O)=O 224997615 XOADPATVVQZOJV-UHFFFAOYSA-N 465.000 4.387 0 40 JIAB CCN(Cc1nc(-c2cccs2)no1)S(=O)(=O)c1ccc(SC)c(NC(=O)C(C)C)c1 225112552 DCAHQSOSYVLQGU-UHFFFAOYSA-N 480.637 4.325 0 40 JIAB O=C(N[C@H]1CC2(CCCCC2)Oc2ccccc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 225566035 JPZAATUCGJGXCF-QFIPXVFZSA-N 454.592 4.428 0 40 JIAB COc1ccccc1N(CCCC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(C)(=O)=O 225782645 GDGLBSQWVAZPEB-SANMLTNESA-N 466.603 4.456 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225939799 QIBGERRIOXQEBG-QFIPXVFZSA-N 480.630 4.423 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC[C@@H](c3cncc(-c4nc(C)c[nH]4)n3)C2)cn1 257201290 AHAMUOZABSAORL-OAQYLSRUSA-N 468.561 4.189 0 40 JIAB Cc1nc([C@H]2CCCN2C(=O)c2cccc(Cn3cccn3)c2)ncc1C(=O)Nc1ccc(F)cc1 257208307 BLOVOKMWFUJIIJ-XMMPIXPASA-N 484.535 4.399 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)c1ccccc1Oc1cccc(F)c1 257292422 QLJPIEQXYMQRDL-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3cccc(OCC(=O)O)c3)CC2)C[C@@H]1Cc1cccc(F)c1 257315383 VBCHMIFILARQAP-QHCPKHFHSA-N 496.579 4.011 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(Cl)c3C)C2)cc1C 408559462 XFTIUXVJJAMTOU-KRWDZBQOSA-N 450.988 4.395 0 40 JIAB COCCCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408581362 SMJIHZSOHHUDGG-UHFFFAOYSA-N 497.766 4.077 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1Cl 408583954 KUZONKUDUNAWMY-GOSISDBHSA-N 472.994 4.244 0 40 JIAB CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2Cl)cc2cc(Cl)ccc21 408609270 QTXIZKZOIAMIDG-UHFFFAOYSA-N 453.713 4.060 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)OCCCC)cc2)c(Cl)c1 408617073 CEDQAUMFVDGELM-UHFFFAOYSA-N 497.013 4.393 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)cc1Cl 408626253 VLEFEGWYYXBQRN-AWEZNQCLSA-N 457.379 4.432 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)COC(=O)CCC(=O)Nc1ccc(C(=O)OC(C)C)cc1 408663164 LQAMUFHOTAITST-UHFFFAOYSA-N 460.914 4.114 0 40 JIAB CC(C)c1cc(Br)ccc1NC(=O)C[C@H]1C(=O)OCN1C(=O)OCc1ccccc1 408738803 VLJPFSPTOQPHHV-IBGZPJMESA-N 475.339 4.423 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c(C)c1 408921672 UGQVUMYQPHHRDY-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409136955 VRHIUHHSFKOTML-UHFFFAOYSA-N 451.548 4.096 0 40 JIAB CC(C)(C)OC(=O)N1C[C@H]2[C@H](CC(=O)N(Cc3ccccc3)Cc3ccc(C(=O)O)cc3)[C@H]2C1 585091736 HAIYKVKGDDFYEJ-WBDAEOGXSA-N 464.562 4.417 0 40 JIAB O[C@]1(COc2ccc(F)c(Cl)c2)COCCN(C[C@]2(O)CC[C@@H](c3ccccc3)CC2)C1 585287895 URDBDVQGDBUQON-AMDXRBSFSA-N 463.977 4.010 0 40 JIAB O=C(Cn1ccnc1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccncc3)C2)CC1 643569161 XURQROTYTWCXKW-UHFFFAOYSA-N 487.648 4.195 0 40 JIAB O=C(Nn1c(SCC2CCCCC2)nc2ccsc2c1=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 1889056393 BLBDEPCVWIITKK-LJQANCHMSA-N 496.658 4.249 0 40 JIAB COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(Oc3ccccc3OC)cc1)CC2 630131 NAHZLVKRAFJFKH-UHFFFAOYSA-N 455.532 4.252 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3c(C)cc(C)cc3C)n2C)c1 687424 RBYHIQCFXFEFON-SFHVURJKSA-N 451.596 4.271 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3cc(C)cc(C)c3[nH]c2=O)C[C@@H]2CCCO2)c(C)c1 1222510 PAERVJLXAPAEGX-QHCPKHFHSA-N 468.619 4.440 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cccs1)Cc1cc2cc(OC)ccc2[nH]c1=O 1374560 KXUDAFRBNBLDIR-QHCPKHFHSA-N 490.589 4.380 0 40 JIAB Cc1ccc(N(CC(=O)NCCSc2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 2075808 IUEUCLFWXRUAGU-UHFFFAOYSA-N 458.580 4.238 0 40 JIAB Cc1cccc(C(=O)OCCn2c(N)c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc32)c1 2423933 FJTARAPOONWTNK-UHFFFAOYSA-N 486.553 4.165 0 40 JIAB O=C(Nc1ccc(F)cc1)c1cc2ccccc2o/c1=N\NS(=O)(=O)c1ccc(F)c(Cl)c1 2689654 SUZZRLKSSVHNAP-QYQHSDTDSA-N 489.887 4.411 0 40 JIAB Cc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCC(C)C)c(Cl)cc2Cl)cc1 3266322 BTKUOULUJKFYBF-UHFFFAOYSA-N 458.363 4.276 0 40 JIAB O=C(COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 3292265 CHIISUOQCVJMCE-UHFFFAOYSA-N 472.419 4.409 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 3333576 BYVYBEQRTWCOBQ-HNNXBMFYSA-N 458.561 4.295 0 40 JIAB CCCCn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2cc(S(N)(=O)=O)ccc21 6134437 ZHFBPZVAGAHQDZ-UHFFFAOYSA-N 460.625 4.018 0 40 JIAB CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1 6511334 CLNQBNWJURLQFA-UHFFFAOYSA-N 456.534 4.111 0 40 JIAB aggregator CCn1c(CNC(=O)C23CC4CC(CC(C4)C2)C3)nnc1SCC(=O)Nc1ccc(C)cc1 8599088 NHNRCZFIQVNHJF-UHFFFAOYSA-N 467.639 4.170 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1 8617366 FGXDPASLLXCEOD-UHFFFAOYSA-N 494.640 4.072 0 40 JIAB Cc1cc2oc(C(=O)N(Cc3ccc(Cl)cc3)[C@H]3CCS(=O)(=O)C3)cc(=O)c2cc1Cl 8670720 ZZYGOIINWVWMDQ-INIZCTEOSA-N 480.369 4.238 0 40 JIAB CCCCN1C(=O)CC[C@@H](C(=O)Nc2cccc(C(=O)NC3CC3)c2)[C@H]1c1ccccc1OC 8744991 BJIFSCKYAUFLCI-RCZVLFRGSA-N 463.578 4.306 0 40 JIAB COc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC 8845776 QXTDLYOKQDPJDJ-RUZDIDTESA-N 456.502 4.248 0 40 JIAB CCc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)cc(=O)c2c1 8917623 TTWVKVOZJUVSDJ-MRXNPFEDSA-N 480.586 4.457 0 40 JIAB Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)C3c4ccccc4Oc4ccccc43)c2=O)c1 9016198 PLXLBJCQXMWXSW-UHFFFAOYSA-N 491.551 4.004 0 40 JIAB COc1c(F)c(F)cc2c(=O)c(C(=O)NC3CCN(Cc4ccccc4)CC3)cn(C3CC3)c12 9052878 WPELVCILJDLVEK-UHFFFAOYSA-N 467.516 4.018 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)ccc1C 9121282 KDOJKZXZJWOAAL-UHFFFAOYSA-N 494.617 4.328 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N[C@H](C)c1ccc(Cl)c(Cl)c1 9173413 RIARUKGEGJOIIW-GFCCVEGCSA-N 458.773 4.403 0 40 JIAB O=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)C1CCCC1 9373181 IFIXYWJULGRUKD-UHFFFAOYSA-N 482.425 4.253 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 9431826 RSRMOCMKEFNNNZ-UHFFFAOYSA-N 455.005 4.059 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 9442647 LDWOPJRGDFKDJD-UHFFFAOYSA-N 495.479 4.086 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2cc(S(N)(=O)=O)ccc21 9465217 KCDWXQAFJGDUIU-SNVBAGLBSA-N 473.407 4.130 0 40 JIAB COc1cc(CNC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)ccc1OCc1ccccc1 9476751 KSFHFRKXZNSDDK-VKGTZQKMSA-N 493.604 4.027 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3sc4ccccc4c32)cc1 9959833 UHXILJSUVQWELT-UHFFFAOYSA-N 459.527 4.220 0 40 JIAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N(C)C1=O 9973963 QYNFSDAKBGEWPE-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB CCOC(=O)c1cccc(NC(=O)c2ccc(CN(c3ccccc3)S(C)(=O)=O)cc2)c1C 10442981 ILVOFEXYWADWSJ-UHFFFAOYSA-N 466.559 4.390 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c(C)c1 10446696 OPEMVJOIBRSTGM-UHFFFAOYSA-N 484.549 4.453 0 40 JIAB CCOc1ccc2nc(SCC(=O)Nc3ccccc3I)[nH]c2c1 10732138 JTCZVSZOMMDXDC-UHFFFAOYSA-N 453.305 4.297 0 40 JIAB CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC)cc1OCC 11915327 JUMYVOQSCMRROT-QHCPKHFHSA-N 451.519 4.481 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1cc(=O)[nH]c2ccccc12 12603159 HEBNCAUYQKUBQM-OAQYLSRUSA-N 475.888 4.309 0 40 JIAB COc1cc(CN(C)C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCCC4)ccc1OC(F)F 12733246 GXJYHSUKJQDPQP-UHFFFAOYSA-N 471.504 4.395 0 40 JIAB COc1cccc([C@@H](CNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)N2CCCC2)c1 12769466 JYSOTSZHYCITSS-BJKOFHAPSA-N 477.630 4.051 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@H]3CCCO3)c(SCCCOc3cccc(C)c3)nc2c1 12793699 NEJWECQXFIRSJE-HXUWFJFHSA-N 468.575 4.232 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1nc2ccc(Br)cc2s1 12796179 BECMQADKMCIPEH-SNVBAGLBSA-N 486.442 4.232 0 40 JIAB COc1cc(/C=C/C(=O)Nc2cnc3c(c2)c(C)nn3C)ccc1OS(=O)(=O)c1ccc(C)cc1 12942027 PBMWEEHRWWIWMC-XYOKQWHBSA-N 492.557 4.013 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)Cc2coc3cc(OC)ccc23)c1 13039859 VHHDMFRVULPLFA-UHFFFAOYSA-N 474.579 4.440 0 40 JIAB O=C(O)c1cc(/C=C/c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)nc2ccccc12 13339888 QCKVMZSBPJYXMQ-BQYQJAHWSA-N 490.537 4.384 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCCC2)c2cccnc2)cc1 13506542 ZZZOWOLQWBULTB-RUZDIDTESA-N 490.629 4.405 0 40 JIAB COc1ccc(-c2cc3nc4c(c(N5CCN(Cc6ccc7c(c6)OCO7)CC5)n3n2)CCCC4)cc1 13562798 FNXRIZHMAIJFKK-UHFFFAOYSA-N 497.599 4.335 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@@H](C)SC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 13572901 BQIBNYGKGYPWSR-LMMKCTJWSA-N 455.649 4.184 0 40 JIAB COc1cccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)c1 13844287 RNRDBPIDMPODET-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB COC(=O)CCn1c(S[C@@H](C)C(=O)Nc2cccc3ccccc23)nc2ccccc2c1=O 14015988 JHJHVTUWVMDMLK-INIZCTEOSA-N 461.543 4.232 0 40 JIAB Cc1cc(C(=O)CN2C(=O)C(=O)N(CCC3=CCCCC3)C2=O)c(C)n1CCc1cccs1 14020974 QRKBGOCCXDVYRL-UHFFFAOYSA-N 467.591 4.273 0 40 JIAB C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)NCCSc2ccc(Cl)cc2)C1=O 14115223 XFYVGRCZZIQIOM-XMMPIXPASA-N 467.978 4.169 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)Nc1cc(C(C)(C)C)nn1[C@@H]1CCS(=O)(=O)C1 14170151 CLDRXTVUDMUMAI-QGZVFWFLSA-N 468.019 4.300 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 14196570 BUKDLKWQDWQJTR-UHFFFAOYSA-N 466.950 4.021 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2F)cc1 14271034 BQKPHBDLBXSSDI-UHFFFAOYSA-N 458.296 4.346 0 40 JIAB COc1ccccc1-n1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1cccs1 15228414 JCYKVZSSWVPDOZ-UHFFFAOYSA-N 453.574 4.366 0 40 JIAB COc1cc([C@@H]2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3ncnn32)ccc1OC(F)F 16740745 OTRQCBFHPMJMDW-HXUWFJFHSA-N 455.465 4.433 0 40 JIAB C[C@H](O)Cn1c(S[C@H](C)C(=O)Nc2cccc(Br)c2)nc2cc(Cl)ccc2c1=O 17049805 LCQSXZLVEXIFOG-NWDGAFQWSA-N 496.814 4.313 0 40 JIAB COCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(C(=O)NCC(C)C)ccc2c1=O 17113269 JPBVYLSAMUKPDZ-UHFFFAOYSA-N 488.009 4.057 0 40 JIAB CCOc1ccc(S(=O)(=O)NCCc2sc(-c3ccc(OC)c(OC)c3)nc2C)cc1 17308095 UAHKTTBGQAQKTP-UHFFFAOYSA-N 462.593 4.055 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H]1CCCc2ccccc21)Cc1ccccc1 20013772 BCSAJMJJPZKOBP-DEOSSOPVSA-N 478.614 4.388 0 40 JIAB CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OC 22109059 RXKFTCLIVOSISG-UHFFFAOYSA-N 478.416 4.104 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(F)c2)cc1C 22268314 HRJRWUTXEHPCCR-JOCHJYFZSA-N 456.539 4.061 0 40 JIAB Cc1ccc([C@H](CN2CCOCC2)NCc2nc(=O)c3cc(-c4ccccc4)sc3[nH]2)cc1 22800468 YIXTXYBZXNVNDF-QFIPXVFZSA-N 460.603 4.123 0 40 JIAB Clc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(C3CCCC3)CC2)cc1 22929913 GCGCOHUVSORXEV-DEOSSOPVSA-N 451.018 4.219 0 40 JIAB CSc1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1C(=O)N1CCCC1 26114661 IMOIRIOHOVJBIP-UHFFFAOYSA-N 450.651 4.024 0 40 JIAB Cc1ccc2c(CNc3cc(S(=O)(=O)N4CCCCC4)ccc3N(C)C)cc(=O)oc2c1C 26802997 QSEWRNLDSWHTBS-UHFFFAOYSA-N 469.607 4.263 0 40 JIAB CCCOc1ccc(CN(C(=O)c2cc(-c3ccc(C)c(F)c3)on2)[C@@H]2CCS(=O)(=O)C2)cc1 27744883 ZMDAGWLIDURABH-HXUWFJFHSA-N 486.565 4.407 0 40 JIAB COc1ccccc1OCc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 27980343 SQVBQUWKJNSTSJ-UHFFFAOYSA-N 485.543 4.377 0 40 JIAB Cc1ccc(CN2C[C@@H](C(=O)OCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2=O)cc1 28609410 VPIHOVOGUDYYCM-HNNXBMFYSA-N 468.859 4.198 0 40 JIAB CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN(C(=O)c2nn(-c3ccccc3)nc2C)CC1 30774667 AMXJBXUVWAIJBH-QHCPKHFHSA-N 464.541 4.304 0 40 JIAB COc1ccc([C@@]2(O)c3c(ccc(/C=C/[C@@]4(C)CCC(C)(C)CO4)c3O)NC(=O)[C@@H]2OC)cc1 31158852 CVWJKBJRSZXDIW-NURUMYOOSA-N 467.562 4.212 0 40 JIAB biogenic,in-vitro CCNC(=O)CN1CCCN(c2nc(CSc3ccccc3)nc3sc(C)c(C)c23)CC1 32823960 MZPLWDHFBWBHRP-UHFFFAOYSA-N 469.680 4.249 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2ccc(F)cc2Cl)cc1 33141769 GBPKYDLBSWLROO-UHFFFAOYSA-N 468.959 4.304 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@H](O)COc3ccc(C)cc3)CC2=O)cc1 33320852 OVTAAUOKSAZDRI-UNMCSNQZSA-N 471.557 4.314 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(Cl)c1Cl 36584668 AGLWBCJJODQCJI-NQIIRXRSSA-N 473.360 4.158 0 40 JIAB Cc1cc2nc(COC(=O)c3ccc(Cl)c(NC(=O)[C@@H](C)Oc4ccccc4)c3)cc(=O)n2o1 41077263 IQHHOPFESWRTKW-OAHLLOKOSA-N 481.892 4.012 0 40 JIAB CC[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 44904584 YXEOYMFSUIPPTB-INIZCTEOSA-N 451.957 4.393 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc3c4cc(-c5ccc(C)cc5)nn4ccn23)cc1 45971285 SHDRUCBNWOFFTA-UHFFFAOYSA-N 458.547 4.482 0 40 JIAB CCOc1ccc(NC(=O)c2ccc(N(C)C3CCCCC3)cc2)cc1S(=O)(=O)N(C)C 57994803 WAVWFBDAFUMSGY-UHFFFAOYSA-N 459.612 4.357 0 40 JIAB CC(=O)c1ccc(-n2c(C)cn(C[C@@H](O)COc3ccc(Oc4ccccc4)cc3)c2=O)cc1 58268205 QGPDZDBJLQIJEM-HSZRJFAPSA-N 458.514 4.382 0 40 JIAB Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cnn1-c1ccc(-c2nc(C(C)(C)C)no2)cn1 71768258 LAKKDCSJZZSFPY-UHFFFAOYSA-N 489.555 4.025 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccnc(OC[C@H]2CCCN2C(=O)OC(C)(C)C)n1 72203540 SSPZFHMZZISELB-ZWKOTPCHSA-N 478.590 4.033 0 40 JIAB CCOc1cccc2s/c(=N/C(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)n(C)c12 100820789 YZFKCWRFWHZNAP-OCEACIFDSA-N 495.626 4.200 0 40 JIAB O=C(C[C@@H]1C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)c1ccccc1)Nc1cc(Cl)cc(Cl)c1 101489051 RRLJNUXGCNKSCN-HSALFYBXSA-N 460.361 4.274 0 40 JIAB O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)[C@@H]1CCCN(c2ccccn2)C1 109042587 AWCWHYUKWJZNHC-DENIHFKCSA-N 492.963 4.466 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1 138920575 WNJSANCLZPPRFK-QGZVFWFLSA-N 473.367 4.163 0 40 JIAB CNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222906414 SMICSABOWPELLD-QGZVFWFLSA-N 475.427 4.331 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCC3(c4ccccc4)CCOCC3)c2)CC1 223160503 KMZYSLIKWHMSMD-UHFFFAOYSA-N 491.053 4.239 0 40 JIAB C[C@@H](C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)N(c1ccc(Cl)cc1)S(C)(=O)=O 223262795 PKBXUBXHVKTYTL-NSHDSACASA-N 471.391 4.305 0 40 JIAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223391901 ULAQSQUIUPCWKB-RUZDIDTESA-N 466.965 4.416 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CCCN(S(=O)(=O)Cc4cccc(Cl)c4)C3)s2)cc1 223554625 AINDFKWAMWELLB-GOSISDBHSA-N 491.038 4.347 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCC2)c2ccc(F)cc2)cc1 223636698 YRLBCBVSKHSOPP-UHFFFAOYSA-N 480.627 4.212 0 40 JIAB CCOc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2C)cc1)S(C)(=O)=O 223959301 PEFMKTIPZGHAIL-UHFFFAOYSA-N 496.629 4.477 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 223989043 IMDWKMCNSQNRLY-UHFFFAOYSA-N 496.629 4.319 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(Cc3ccncc3)cc2)CC1 224347950 WZLQOZJQHFDZDD-UHFFFAOYSA-N 463.603 4.161 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 224441639 ITDBMPKXZHDNBM-KRWDZBQOSA-N 458.967 4.421 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccccc2O)cc1 224613992 LBFVTVMRGUNVDD-XZOQPEGZSA-N 456.527 4.453 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224656611 NTUHTDNSQMLTLJ-SFHVURJKSA-N 461.400 4.388 0 40 JIAB Cc1ccc([C@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cc1C 224817169 SMQPRRGZNRYHGL-ZDUSSCGKSA-N 450.973 4.100 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 224826766 CNWUCCHAGYCJPX-UHFFFAOYSA-N 483.678 4.332 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225584980 QQJVJHQERJJQFX-MHZLTWQESA-N 491.591 4.495 0 40 JIAB CC[C@@H](C(=O)N[C@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OC)c(OC)c1 225661970 SFVDOQYGZNRUQW-GCJKJVERSA-N 458.574 4.498 0 40 JIAB O=C(CCc1nc(-c2ccc(I)cc2)no1)NCc1ccccc1Cl 225837574 ZFRBVSWBDNZQLR-UHFFFAOYSA-N 467.694 4.244 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(C)ccc3C)C2)cc1 225923953 PJHIHXWDWAQTRI-NRFANRHFSA-N 472.607 4.300 0 40 JIAB Cc1ccc2nc(O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 253500561 WQGBETFMBDQVFW-QPPBQGQZSA-N 476.581 4.255 0 40 JIAB Cc1ccc(Oc2ncccc2C(=O)N2CCOC[C@H](Cc3ccc4cnccc4c3)C2)cn1 257233114 GNWWTUMYAGHBLG-OAQYLSRUSA-N 454.530 4.457 0 40 JIAB CC(=O)N(c1ccccc1)[C@@H]1COC2(CCN(Cc3cccc(Oc4ncccn4)c3)CC2)C1 257246012 ISBKOWKZHJVJIR-DEOSSOPVSA-N 458.562 4.446 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)COc3ccccc3)CC2)C[C@H]1Cc1ccc(F)cc1 257331560 XTJAIFRCDTVBHR-HSZRJFAPSA-N 452.570 4.313 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1C(C)C 260926756 JMNTVOPSCZNERI-HOTGVXAUSA-N 468.566 4.437 0 40 JIAB CCCCNC(=O)C(=O)Nn1c(C(=O)Nc2cccc(Cl)c2)cc2cc(Br)ccc21 408579292 ZJEUAGBJXJGJTL-UHFFFAOYSA-N 491.773 4.296 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 408584306 NYJGMWFMPOSPNK-ZDUSSCGKSA-N 473.378 4.256 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCCC2)cc1OC 408614103 YJVCZGFIOJPYBO-UHFFFAOYSA-N 488.650 4.166 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 408629933 KQNJNIWRAJZJFL-UHFFFAOYSA-N 479.602 4.311 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)cc5C)C4)c3)C(=O)[C@@H]2C1 408667104 QBONLKYDNRGWAV-WTIAFYNJSA-N 472.541 4.108 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2CC=CC[C@H]2C1=O 408673109 WLGYGJIYVPWVLS-ORYQWCPZSA-N 478.932 4.063 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)C(=O)c1c(-c2ccc(F)cc2)cc2ccccn12 408680520 ZPNATRHVMUZNSO-UHFFFAOYSA-N 476.460 4.371 0 40 JIAB CC(=O)Oc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(F)cc1)C1=C(N=2)c2ccccc2CC1 408832537 RDNSHXYRKBOCEJ-QPJBPQEWSA-N 496.563 4.383 0 40 JIAB COc1c(Br)cc(Br)cc1/C=C1\NC(=O)N(C2CCCCC2)C1=O 409086716 ASZZRTRKVYRMDN-ZSOIEALJSA-N 458.150 4.446 0 40 JIAB CN(c1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c1)S(C)(=O)=O 409116040 LGWYQFOTWCRFHH-VWLOTQADSA-N 495.626 4.109 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409344954 LSBCSRDWTCBRPU-RLFYNMQTSA-N 464.035 4.229 0 40 JIAB O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)C1CCN(c2nc3ccccc3o2)CC1 501409343 DBPQKVSBMNBLCL-UHFFFAOYSA-N 467.573 4.318 0 40 JIAB Cc1cc(C(=O)N2CCCCCCN(C)C(=O)c3ccccc3O[C@H]3CCCC[C@H]32)nn1C 643582027 IDVQEYZPDAXLBW-VWNXMTODSA-N 452.599 4.207 0 40 JIAB Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cc3ccc(C)cc3[nH]c2=O)c1 884876 WTCSBACSSNUUNV-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB COc1ccc(CCn2c(SCC(=O)Nc3cccc(O)c3)nc3ccccc3c2=O)cc1OC 908344 WMRKYHNXGLVDER-UHFFFAOYSA-N 491.569 4.093 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(OC)cc3)N3CCc4ccccc43)cc2c1 908686 BTKUSMBVURBAQA-HHHXNRCGSA-N 492.583 4.286 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C(C)=O)cc3)c(=O)[nH]c2c1 915076 XXCONVWKTHLMSZ-UHFFFAOYSA-N 476.554 4.130 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 1374564 RETVVOMMCVKTTJ-QHCPKHFHSA-N 462.554 4.060 0 40 JIAB Cc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)CC(=O)N32)c1 2107809 GAUSCMGYPNKQQV-FIPFOOKPSA-N 479.536 4.090 0 40 JIAB biogenic CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC(C)C)c(OC)c2)C1=O 2108853 WAXABNPFMBKTPY-HFZDXXHNSA-N 461.562 4.059 0 40 JIAB biogenic CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCCCO)CC(=O)N23)cc1 2153885 OTCMIULFPSDPRU-SQHAQQRYSA-N 459.590 4.139 0 40 JIAB biogenic CN(CC(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)S(=O)(=O)c1ccc(Cl)cc1 3414095 ZJFWQRUHFJBEFU-UHFFFAOYSA-N 460.968 4.204 0 40 JIAB CS(=O)(=O)c1ccc2nc(NC(=O)CCCOc3ccc(Br)cc3)sc2c1 3549798 BNLHTWFMSVRNGL-UHFFFAOYSA-N 469.382 4.260 0 40 JIAB CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3S[C@@H](CC)C(=O)N32)ccc1OC(C)=O 3636718 ZCEJQYIGDXIPJJ-AZUAARDMSA-N 460.552 4.001 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)Nc1ccc(F)cc1 6193472 GDALQNJKCSVVHI-UHFFFAOYSA-N 456.587 4.217 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)c4cccc(OC)c4)CC3=O)cc2)cc1 8924066 QJYQIHKHXAVFQZ-LJQANCHMSA-N 475.497 4.275 0 40 JIAB CCN1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4ccco4)c(OC)c2)N3)C1 8928018 WKXYYMWMSRXQPZ-HXUWFJFHSA-N 453.520 4.376 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4ccco4)nn2c(=O)n3Cc2ccc(F)cc2)CO1 8992183 SDEIQENCTGPGAQ-UHFFFAOYSA-N 450.495 4.404 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)CCC(=O)Nc1ccccn1 8994949 FVOLIOCMQRRKSA-RUZDIDTESA-N 492.576 4.174 0 40 JIAB CC(=O)[C@H]1[C@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9109646 BBELLZXOZFNQMS-YKKMPQLRSA-N 452.485 4.388 0 40 JIAB O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC(=O)Nc1ccccc1F 9196743 XNVFJHLACTUYFO-OAQYLSRUSA-N 497.910 4.232 0 40 JIAB C[C@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)Nc1ccc(N2CCOCC2)cc1 9208694 UBQCVPFPCHJHEM-HNNXBMFYSA-N 473.599 4.245 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCc3cccs3)CC2=O)cc1)Nc1ccc(Cl)cc1 9233965 PHSDXKGYOLXJME-MRXNPFEDSA-N 483.977 4.088 0 40 JIAB COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccc(C)cc4)cc3nc2s1 9274482 NWSUFKITSRUXOB-UHFFFAOYSA-N 471.542 4.295 0 40 JIAB COc1ccc2nc(NC(=O)CSc3nnc(COc4c(C)cccc4C)n3C)sc2c1 9302461 OVXQQNJBKXZYOP-UHFFFAOYSA-N 469.592 4.360 0 40 JIAB Cc1ccc(N2C(=O)CS(=O)(=O)[C@@]23C(=O)N(Cc2cccc(Cl)c2)c2ccccc23)cc1C 9320136 CBYFBVQYHWQNID-VWLOTQADSA-N 480.973 4.118 0 40 JIAB Cc1ccc(S(=O)(=O)N2N=C(c3cccc(NS(C)(=O)=O)c3)C[C@H]2c2cccc(F)c2)cc1 9380941 SFOLICVCMNEHEG-QHCPKHFHSA-N 487.578 4.046 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@@H](C)c1ccccc1)Cc1ccccc1 9426957 MEMNCZZDCUKDLJ-FQEVSTJZSA-N 452.576 4.072 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCC3)n1 9431832 LSQHCMYUSGQOFL-LBPRGKRZSA-N 481.043 4.343 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC2CCCCCC2)c1 9438553 VXKOWWQCARTHQZ-UHFFFAOYSA-N 493.025 4.157 0 40 JIAB COc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)c3cc(Cl)c(OC)cc3OC)c2)cc1 9465670 DNDJQEYEJSSPPY-UHFFFAOYSA-N 491.949 4.410 0 40 JIAB COc1cc(NC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)c(OC)cc1NC(=O)c1ccccc1 9646365 JONIUHAYYKBNFB-NRFANRHFSA-N 487.556 4.252 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)c1 9672296 MQKNSTZOFSTWIP-OAQYLSRUSA-N 450.516 4.024 0 40 JIAB COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)NCc2ccc3c(c2)OCO3)cc1OC 9739223 OFRQZWPWWYPBIA-UHFFFAOYSA-N 471.513 4.274 0 40 JIAB CCOc1cc(C(=O)N(c2cccc(Cl)c2)[C@H]2C=CS(=O)(=O)C2)cc(OCC)c1OCC 9833791 IVROZRDMGMFPSO-IBGZPJMESA-N 479.982 4.494 0 40 JIAB COc1cc(NC(=O)Cn2cc(C(=O)c3ccccc3)c(=O)c3cc(C)ccc32)cc(OC)c1 9855715 QGINDAGCIWEYKB-UHFFFAOYSA-N 456.498 4.197 0 40 JIAB CCOc1c(Br)cc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)cc1OC 9906129 XTZPQJPCUFJYDJ-UHFFFAOYSA-N 465.344 4.003 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1 10215298 PYQTYQBHGNYSJV-UHFFFAOYSA-N 495.757 4.087 0 40 JIAB CCOc1ccc([C@H]2c3c(-c4ccc(Cl)cc4Cl)nnc(O)c3Nc3nnnn32)cc1 10298315 UHUZKVUAHFDEOG-SFHVURJKSA-N 456.293 4.236 0 40 JIAB CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnc(-c2ccc(OC)cc2)n1C1CCCCC1 11318819 NBJCFLFGNJWITM-OAQYLSRUSA-N 486.638 4.495 0 40 JIAB CC[C@@H](C)N(Cc1ccc(C)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1 12474568 HABJSSQODMGWMN-OAQYLSRUSA-N 486.659 4.463 0 40 JIAB CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc4ccccc4c3)CC2)cc1 12754309 XQGUROKFWRKCIT-GOSISDBHSA-N 464.587 4.321 0 40 JIAB COCCN(CC(=O)Nc1cccc(C)c1C)Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1 12798809 VXQPSRDIQPIRLQ-UHFFFAOYSA-N 482.631 4.417 0 40 JIAB CCOc1cc(/C=C/C(=O)Nc2ccc(=O)n(CCOC)c2)ccc1OCCOc1ccccc1 12855674 VOZSCFKDMXKTDR-JLHYYAGUSA-N 478.545 4.003 0 40 JIAB COc1ccc(CN2CC(=O)N3C[C@@H](c4ccc(OC)cc4)c4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc1 12876046 GTMNGDNOGWFOGG-NGQVCNFZSA-N 495.579 4.417 0 40 JIAB biogenic COc1ccccc1OCCNC(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C)ccc1C 13021456 ZANJHILZKDURTH-UHFFFAOYSA-N 489.597 4.298 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)cc1 13127684 CNIWFWIJGPUMHF-UHFFFAOYSA-N 492.620 4.001 0 40 JIAB Cc1cccc(C)c1Nc1nnc(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)s1 13415858 NQSJDZWLYJTDAI-SFHVURJKSA-N 481.603 4.284 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(Br)c(Cl)c3)C2)cc1 13679893 OEFMRGVDDTXWBQ-ZDUSSCGKSA-N 487.803 4.151 0 40 JIAB CC[C@H](C(=O)Nc1ccc(I)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714230 MGUFSLOMECQNII-MRXNPFEDSA-N 492.766 4.128 0 40 JIAB Cc1nn(-c2ccccc2Cl)c2sc(C(=O)NN3C(=O)N[C@@](C)(c4ccccc4)C3=O)cc12 14245652 FPQZSJPWSBTSTM-QHCPKHFHSA-N 479.949 4.161 0 40 JIAB CCCOc1ccc(N2C(=O)C[C@@H](N3CCC(CCc4ccc(OC)c(OC)c4)CC3)C2=O)cc1 15021914 IFTMSMFMLSUXDY-XMMPIXPASA-N 480.605 4.469 0 40 JIAB C[C@@H](C(=O)OCC(=O)Nc1ccccc1Sc1ccc(Cl)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 15623800 HOZPQLVIYHNBAZ-KFKAGJAMSA-N 498.988 4.313 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4cc5c(cc4nc3Cl)OCCO5)C2)cc1 16216458 QCTFCWMBNSMTOD-FQEVSTJZSA-N 495.919 4.211 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(OC)c2)nc1C 16741501 WAIXNCDXZTZEDU-LJQANCHMSA-N 476.510 4.411 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C[C@@H](C)O1 17247228 WSWUAWRHIHEGTP-HDICACEKSA-N 490.585 4.280 0 40 JIAB Cc1cc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(C(C)C)cc2)c2cccnc2)ccc1F 19797348 GWKLXKDLJTYXGV-QHCPKHFHSA-N 476.595 4.146 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1cccc(OC)c1OC 19818252 CDIFPJJIZKWOCQ-YADHBBJMSA-N 465.550 4.215 0 40 JIAB CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4 19939795 QPDZSMHFTBWKPG-UHFFFAOYSA-N 459.600 4.375 0 40 JIAB CCOC(=O)[C@@H]1C(=O)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC(C)C)c(OC)c1 20637630 SCEUGDRPLYRZME-VXKWHMMOSA-N 451.523 4.191 0 40 JIAB CCc1ccc(CNC(=O)c2ccc3c(O)nc4c(-c5ccc(OC)cc5)nnn4c3c2)cc1 21867807 ISJIANBYJAXHAI-UHFFFAOYSA-N 453.502 4.151 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(Br)c2)o1)C(=O)N1CCN(Cc2ccccc2)CC1 22019150 FNDFNBPIQLWBQD-MRXNPFEDSA-N 487.423 4.324 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(N(Cc2ccccc2F)S(C)(=O)=O)cc1 22233631 BTQPETOFEIQMAR-UHFFFAOYSA-N 492.956 4.471 0 40 JIAB COc1cc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc(Cl)c1OC 22605491 TVKOGUZKROIPQB-UHFFFAOYSA-N 457.983 4.439 0 40 JIAB C[C@H](c1ccco1)N(C(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1)c1ccccn1 22809098 OMGZRDRNFGJVLW-GOSISDBHSA-N 456.949 4.379 0 40 JIAB c1ccc(-c2nn(-c3ccccc3)cc2CN2CCN(Cc3nnc4n3CCCCC4)CC2)cc1 23248798 CVDJDWHSAGKZJQ-UHFFFAOYSA-N 467.621 4.175 0 40 JIAB O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 26530703 RRZBXLRCGGXUMK-UHFFFAOYSA-N 474.527 4.363 0 40 JIAB COc1ccc(N(CCOc2ccccc2C)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 27915172 ZJSBWXHRVIWAJS-UHFFFAOYSA-N 455.532 4.049 0 40 JIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC 30754832 RJXOZXSEMLLQBH-FQEVSTJZSA-N 466.987 4.319 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 30861894 BZGONRUKPOEFJA-GOSISDBHSA-N 456.539 4.215 0 40 JIAB C#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34851578 KVPNZOYSTPVAFC-LICLKQGHSA-N 476.304 4.077 0 40 JIAB COc1ccc(OC)c(N2C[C@H](C(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)CC2=O)c1 40069575 FYHZPAQLMUAYRN-UYAOXDASSA-N 487.556 4.186 0 40 JIAB C[C@@H](NC(=O)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1)c1ccc(F)cc1 40086403 RLZSDFGNAWOVCJ-OAHLLOKOSA-N 477.462 4.483 0 40 JIAB Cc1ccc(NC(=O)N2CCN(C(=O)CCc3cnn(-c4ccccc4)c3)CC2)cc1Cl 40139113 OUWORCWDAGVXTE-UHFFFAOYSA-N 451.958 4.143 0 40 JIAB COCc1nn2c(ncc3c(=O)n(CCc4ccc(OC)cc4)ccc32)c1-c1ccc(F)cc1 40397096 XYJKUOSWPOFGMF-UHFFFAOYSA-N 458.493 4.248 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)COc3ccccc3Cl)cc2)c2ccccc2O1 41158054 HSIJACFXFGIPOL-INIZCTEOSA-N 472.950 4.334 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccccc2)cc1Cl 44792592 MWLCJRAPVADRDK-UHFFFAOYSA-N 458.923 4.181 0 40 JIAB Cc1nccn1-c1ccccc1CNC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1 44886521 IKDWOQIEDLNCJP-SANMLTNESA-N 472.570 4.478 0 40 JIAB COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCN(c2cccc(C)c2)[C@@H](C)C1 57054125 RZBBTRFIXCGIPM-INIZCTEOSA-N 499.409 4.175 0 40 JIAB Cn1cccc1[C@@H]1CCCN1CC(=O)Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 57335935 DBKZCKTYJSNOJD-MHZLTWQESA-N 457.622 4.123 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(F)c(Cl)c3)C2)CC1 57416626 KQFYVKHQXDGKIX-OAHLLOKOSA-N 450.341 4.143 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3cccc(C(C)=O)c3)n(CCc3ccccc3)c(=O)c21 64817091 ISDRWSFRUGLDOD-UHFFFAOYSA-N 489.601 4.097 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(C(F)(F)F)cc3)c2=O)cc1C 67218026 DYEPZDHHPKORET-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB COc1ccc(OCCSCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 68798413 AWMKLRCWUDWSGA-UHFFFAOYSA-N 489.947 4.223 0 40 JIAB Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCc2nc(NC(=O)c3cccs3)sc2C1 77144269 FNXAOKJNTNEQQM-UHFFFAOYSA-N 467.551 4.195 0 40 JIAB Cc1nc(C2CC2)nc2sc(C(=O)Nc3ccccc3CN3CCC[C@H](C(N)=O)C3)c(C)c12 78720336 MJXKJSAJFXOHBO-SFHVURJKSA-N 463.607 4.135 0 40 JIAB Cc1cccc(Cn2cccc(C(=O)N3CCC[C@@H](c4nc(-c5cccc(F)c5)no4)C3)c2=O)c1 84210736 YLSNBHHSRCPRTM-OAQYLSRUSA-N 472.520 4.414 0 40 JIAB Cc1nc(-c2nc(C(=O)NCCc3ccccn3)c3ccccn23)cn1Cc1ccc(F)cc1F 96155205 ZLLFVXVWXXHWKC-UHFFFAOYSA-N 472.499 4.200 0 40 JIAB COC(=O)CN[C@H](c1ccc(C)cc1)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1 97165228 HOLFLRRWXIUETO-RUZDIDTESA-N 478.545 4.125 0 40 JIAB CC(=O)NCC(=O)N1[C@H]2CC[C@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 100015731 RYYNGWLOYLRZLK-OALUTQOASA-N 474.487 4.058 0 40 JIAB investigational O=C(C1CCCCC1)N1CCc2nc3cc([C@H]4CCCN(C(=O)C5CCCCC5)C4)nn3c(O)c2C1 100493021 JMNIPAVVGOEBAA-NRFANRHFSA-N 493.652 4.186 0 40 JIAB O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O 102086350 WZQVHIKDPLXDME-FCJSEGOFSA-N 462.549 4.443 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)c2)cc1 102530205 HLDUULFYYIYIHB-ISGSKPSGSA-N 470.525 4.063 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O)c1ccccc1 222607722 OXGYYIAHMFMBAL-DEOSSOPVSA-N 456.995 4.316 0 40 JIAB Cc1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)ccc1NS(=O)(=O)c1ccccc1 222689544 YAQVFCKSQIAWIC-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 222852503 MORXPTZKRWAPKO-SFHVURJKSA-N 480.948 4.181 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)c1ccccc1)c1ccc(F)c(F)c1 223158607 RRRRZZAUXBDERO-UHFFFAOYSA-N 472.513 4.381 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)c1 223778300 ZOQPVCWMNUADFE-INIZCTEOSA-N 469.003 4.089 0 40 JIAB O=C(NCCc1ccc(F)cc1)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 224206737 RBQNBUYVUHLXAR-KRWDZBQOSA-N 473.397 4.033 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(C)(=O)=O 225108798 FGDJYCBBZXFOKQ-VWLOTQADSA-N 499.677 4.017 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)c1 225134175 RVGGPDDOABXEQB-KRWDZBQOSA-N 454.548 4.304 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(F)cc1 225260484 NVUGQYSZSIBLCW-MRXNPFEDSA-N 465.363 4.301 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccccc2)[C@H](C)C(=O)NC(C)C)cc(C)c1Br 225469379 DNQGCYXPZMAMBN-GOSISDBHSA-N 461.400 4.387 0 40 JIAB Cc1cccc(CNC(=O)CN(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 226016558 AGYDHHANXDSWGU-UHFFFAOYSA-N 487.419 4.265 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1C 226053276 JFOQSCGITAWCKY-UHFFFAOYSA-N 483.428 4.150 0 40 JIAB O=C(O)c1cccc(Br)c1OCC(=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2 257201071 AGCJSQZKOPBVDI-UHFFFAOYSA-N 498.329 4.484 0 40 JIAB C[C@H](Oc1ccc(S(=O)(=O)NCc2ccccc2Cl)cc1)C(=O)NC1CCCCC1 408597338 YRIPARLVBTWWSV-INIZCTEOSA-N 450.988 4.035 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)sc2c1CCC2 408630597 VMEVAPPGKHMUPI-UHFFFAOYSA-N 491.418 4.125 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)Nc1cccc(Cl)c1Cl 408664609 QSUCUKUMOHQRIJ-WZBLMQSHSA-N 487.339 4.324 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(Br)c2)cc1C(=O)N1CCCCCC1 408693120 IJHAMBAEFBEYIW-UHFFFAOYSA-N 467.385 4.275 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc(I)c1O 409007425 QAJFZTMHMGTSGU-WJDWOHSUSA-N 481.311 4.284 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)Cc2cccc(C)c2)cc1 409063456 LCUMQWKMHJOIKZ-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc(OC(C)C)cc3)C2)ccc1Br 409140823 SRTLSXMFZMHRHK-MRXNPFEDSA-N 489.366 4.080 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409243361 VWGNFJAFBFJGBK-CXUHLZMHSA-N 465.289 4.041 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)ccc1OCc1ccc(C(=O)O)cc1 409248938 LZXMOVXJYCDYKK-KGENOOAVSA-N 471.531 4.435 0 40 JIAB O=C(NCc1ccc(N2CCc3ccccc3C2)nc1)c1csc(-c2ccc3c(c2)OCCO3)n1 518732702 MCXTXRJSYFWYEL-UHFFFAOYSA-N 484.581 4.469 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(F)cc3)CC2)ccc1OCCCn1cc(C)cn1 585274579 LDIVPZWTBRDSPH-UHFFFAOYSA-N 483.584 4.214 0 40 JIAB COc1ccc(CN2CCC(O)(COc3ccc(C)cc3C)CC2)cc1OCCCN1CCCC1=O 585281199 GLIPXKLMAUMRPB-UHFFFAOYSA-N 496.648 4.109 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)COc2ccc(F)cc2)CC1 613423524 SJDYLBMPNOSWCJ-OAHLLOKOSA-N 478.446 4.179 0 40 JIAB CCn1nc(C(C)C)cc1C(=O)N1CCC[C@@]2(CCCCc3ccccc3OCCNC2=O)C1 643559792 AWBFZSFQKCFJQD-MHZLTWQESA-N 466.626 4.170 0 40 JIAB Cc1ccc(OCC(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(C)c1 623495 RITXGSXOUQKTSE-UHFFFAOYSA-N 467.513 4.051 0 40 JIAB O=C(O)c1ccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 712894 YKRJYBLIPVQHIC-UHFFFAOYSA-N 467.069 4.269 0 40 JIAB CC(=O)CC(C)(C)S(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)C(C)(C)CC(C)=O)cc2)cc1 859527 PJDRKKBSANUIOR-UHFFFAOYSA-N 492.659 4.340 0 40 JIAB O=C(O)c1cn(-c2ccc(N3CCCC3)c(F)c2)c2c(F)c(N3CCCC3)c(F)cc2c1=O 978226 WCOCTFOIDQDAOH-UHFFFAOYSA-N 457.452 4.307 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc(Br)c1OC(C)C 981008 CGEXJQZPZHSEJS-RQZCQDPDSA-N 463.303 4.477 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3Cl)cc2)c(Cl)c1 1393138 ATPBDDGTYDINTO-UHFFFAOYSA-N 484.382 4.482 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2 2459531 OOTFZZMRQLQCPV-HNNXBMFYSA-N 450.029 4.417 0 40 JIAB Cc1ccc(Cn2c(SCC(=O)c3ccc4c(c3)NC(=O)CO4)nc3ccccc3c2=O)cc1 2626615 VKWOQGVSITYQHG-UHFFFAOYSA-N 471.538 4.059 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1 2647062 WUOZWXAJTQUHBP-UHFFFAOYSA-N 483.615 4.193 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3C)c3ccc(C)cc3c2=O)cc1 2693245 ZAUZNQDNVLZTMS-UHFFFAOYSA-N 476.554 4.098 0 40 JIAB COc1ccc(-n2c(SCC(=O)N3c4ccccc4C[C@H]3C)nc3ccccc3c2=O)cc1OC 3285809 NQHBMEXAEOLQFY-QGZVFWFLSA-N 487.581 4.473 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)n2CCc2ccccc2)cc1 3386878 NTOOIKOCUOXFHS-UHFFFAOYSA-N 499.596 4.274 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)CC45CC6CC(CC(C6)C4)C5)cc3)nn12 8833105 AYWZUFXKLBGCAO-UHFFFAOYSA-N 480.663 4.258 0 40 JIAB Cc1sc2ncn(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(=O)c2c1-c1ccccc1 8919999 MTECKBZANHIRCC-UHFFFAOYSA-N 478.599 4.111 0 40 JIAB COc1ccc([C@H]2c3ccc(O)cc3Oc3ncn4nc(-c5ccncc5)nc4c32)cc1OC 9192366 VUVUOCNJIOZOLH-NRFANRHFSA-N 453.458 4.195 0 40 JIAB Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccccc2I)o1 9198533 WGEVGPZPCJKYIH-UHFFFAOYSA-N 481.315 4.292 0 40 JIAB COc1cc(OC)cc(N2C(=O)CS[C@]23C(=O)N(Cc2cccc(F)c2)c2ccccc23)c1 9225770 KSSIPAKQCLENPG-RUZDIDTESA-N 464.518 4.323 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238884 CWEMNPFRBPFGDN-ROUUACIJSA-N 463.485 4.402 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 9284845 RYVLEIJMTZTSSE-UHFFFAOYSA-N 492.915 4.249 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O 9376136 FPGPVAMRYAWNDV-HXUWFJFHSA-N 465.962 4.095 0 40 JIAB CCOC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382940 XPJHNIWLYKGLQR-UHFFFAOYSA-N 494.520 4.366 0 40 JIAB CCOc1ccc(C(=O)N[C@H](C(=O)NCCCCCc2nc(-c3cccs3)no2)C(C)C)cc1 9504187 QUNXSXSZKDHLAH-QFIPXVFZSA-N 484.622 4.480 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc([C@@H](C)Nc2ncnc3c2cnn3-c2ccccc2)cc1 9513532 GIBOHOVSKCHDFB-QGZVFWFLSA-N 450.568 4.019 0 40 JIAB O=C(COc1ccc2cc(Br)ccc2c1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 9583801 TYRJZVDMFRRNBL-OAQYLSRUSA-N 488.403 4.197 0 40 JIAB COc1ccc(C2=NN(C(=O)CN(C)Cc3cnn(-c4ccccc4)c3)[C@@H](c3ccco3)C2)cc1 9586010 NPEXDEFYGRWPTA-RUZDIDTESA-N 469.545 4.284 0 40 JIAB CCOc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1 9599005 FHGAUEVBIIEJEP-UHFFFAOYSA-N 481.618 4.236 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCC2=CCCCC2)C1 9667773 OUPSRNHPWSOMQX-SFHVURJKSA-N 455.020 4.146 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)N2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cc1 9727242 FYIZRXLDRMIDIA-SANMLTNESA-N 489.572 4.220 0 40 JIAB Cc1cccc(NC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c1C 9739759 QEFQUTWAAWKARE-UHFFFAOYSA-N 469.588 4.084 0 40 JIAB O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCC[C@H]1c1nc2ccccc2s1 9742200 IOZROPUVWWWFOL-FQEVSTJZSA-N 455.605 4.448 0 40 JIAB COc1cc(NC(=O)c2ccco2)c(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1OC 9789309 DCKRLYVJXGXLRQ-UHFFFAOYSA-N 486.908 4.294 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C2)cc1 9974478 TZDUMAWPGXMNLH-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB COC(=O)C1=C(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(C(C)(C)C)cc2)n2nnnc2N1 10232007 YKRKOBHGXLPNIJ-LJQANCHMSA-N 496.365 4.058 0 40 JIAB C[C@H](C(=O)N(C)CC(=O)Nc1ccccc1C(F)(F)F)N(C)Cc1ccccc1Br 11461951 QQYHLXKODOFTKH-CQSZACIVSA-N 486.332 4.385 0 40 JIAB O=C(NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21)C1(c2ccc(Cl)cc2)CCCC1 12071619 OQHDHYYJIAULFI-UHFFFAOYSA-N 493.970 4.062 0 40 JIAB CC(C)NC(=O)CSc1ccccc1C(=O)OCC(=O)Nc1ccccc1SC(F)F 12255983 AGPGOJUSOAFDAG-UHFFFAOYSA-N 468.547 4.414 0 40 JIAB Cc1cc(Br)cc(Cl)c1OCC(=O)Nc1ccc(N2CCN(C)CC2)cc1 12523193 OLORBJCPIJMWPY-UHFFFAOYSA-N 452.780 4.180 0 40 JIAB CCc1ccc(Nc2nnc(SCC(=O)N[C@H]3CCN(Cc4ccccc4)C3)s2)cc1 12545235 PTQMTUKAFPAIMQ-FQEVSTJZSA-N 453.637 4.327 0 40 JIAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)Nc1ccccc1N1CCOCC1 12588093 FMELZNBVAJHPCO-UHFFFAOYSA-N 498.655 4.422 0 40 JIAB Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc12 12688904 ISEMNBVQEMFZOU-AWEZNQCLSA-N 472.419 4.020 0 40 JIAB COc1cc(C(C)=O)ccc1OC[C@H](O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O 12780575 CDTAZOZGNNXOBY-HXUWFJFHSA-N 478.570 4.393 0 40 JIAB Cc1cc(Br)c(NC(=O)CSc2nnc(C)n2C2CC2)c(Br)c1 12986778 DHZVJVCBGSNHEW-UHFFFAOYSA-N 460.195 4.486 0 40 JIAB Cc1ccc([C@]2(c3ccccc3)NC(=O)N(CC(=O)N(C)Cc3ccc(Cl)s3)C2=O)cc1C 13112656 QDUAUHVURCIFIQ-VWLOTQADSA-N 482.005 4.472 0 40 JIAB Cc1c(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 13653516 MHZDSHDNOXBGLV-UHFFFAOYSA-N 459.546 4.431 0 40 JIAB COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(C)c4)C(=O)[C@H]3ON2c2ccccc2)c(OC)c1OC 13811197 PMPHXELDAIEPJO-FBLLAGFSSA-N 474.513 4.072 0 40 JIAB COc1ccc(OC)c(-c2nn(-c3ccccc3)cc2C(=O)NCc2ccc3c(c2)OCCO3)c1 14240071 BWYZKEHXGKBIQN-UHFFFAOYSA-N 471.513 4.258 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl 14246311 WGJBRBIDZWUPDZ-OAQYLSRUSA-N 475.998 4.273 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\C=C/c3ccccc3)c(=O)n2[C@H]1c1ccccc1Cl 15018677 FIAAERPVOPLDJK-QIWWOVDFSA-N 464.974 4.117 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)cc1 15591028 FXXFMHLBGBWRNZ-UHFFFAOYSA-N 475.929 4.168 0 40 JIAB C[C@H](O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3Br)C(=O)[C@H]12 15931105 AZWIMXHDVVOOTM-UQXVNGHOSA-N 474.354 4.381 0 40 JIAB O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](CCc3ccccc3)N2C(=O)CN1C[C@@H](O)c1ccccc1 16042599 VWBDAIDVIJWGOX-OYUWMTPXSA-N 479.580 4.171 0 40 JIAB CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16610386 SEJYOFKAMTUZQP-LLVKDONJSA-N 498.342 4.294 0 40 JIAB COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC 16737607 HRLUQAPLGNOQKG-MFOYZWKCSA-N 496.463 4.406 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OCc3ccccc3)cc2)n2nnnc2N1 17243984 LGKHFSWBNAORNI-DEOSSOPVSA-N 453.502 4.284 0 40 JIAB CCSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1OC)=C(C)N2 17316881 GEEWTNHPTQDYMM-FQEVSTJZSA-N 451.552 4.335 0 40 JIAB COc1ccc(OC[C@H](C)NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 19933691 BKKAQFFSXIIKBQ-INIZCTEOSA-N 474.966 4.347 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCC2)cc1Cl)N[C@@H]1CCCc2ccccc21 20023023 ALHHXKGRGDJROY-OAQYLSRUSA-N 462.999 4.134 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 20105515 AABBQTPPXTUDGL-RUZDIDTESA-N 452.576 4.066 0 40 JIAB CC[C@H](C(=O)Nc1nn(Cc2cnn(CC)c2)cc1Cl)n1nc(C(F)(F)F)c2c1CCC2 20607645 XVYCTRCLUNVMSV-OAHLLOKOSA-N 469.899 4.095 0 40 JIAB CC(=O)c1sc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc2)nc1-c1ccccc1 20989051 XHCTZSRUQOVLTB-LJQANCHMSA-N 469.588 4.195 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@@H](C)C(=O)N(C)Cc2ccc(Br)s2)c1C 21925533 HDNWNZISLZZKQD-HNNXBMFYSA-N 473.458 4.070 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22767550 BLFDMGFUMKSYMU-FQEVSTJZSA-N 463.024 4.488 0 40 JIAB Cc1cc(C)c(NC(=O)CN(C)c2nc(CN3CCOCC3)nc3sc(C)c(C)c23)c(C)c1 23466503 PGKAOORCFCSUIJ-UHFFFAOYSA-N 467.639 4.141 0 40 JIAB O=C(/C=C/c1ccc(-n2ccnc2)cc1)N1CCN(Cc2ccc(Br)s2)CC1 23873300 QYZDEOCJKHRHCV-FPYGCLRLSA-N 457.397 4.054 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@H](C)[C@H](c2ccccc2)N2CCCC2)c1 25055744 YBKJVOTYERTBEQ-WZONZLPQSA-N 478.058 4.326 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c(Cl)c1 28208203 KXLTUPQNHPUVPV-UHFFFAOYSA-N 461.367 4.050 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1 29795404 KONXSFTYSSEZCO-OAQYLSRUSA-N 450.510 4.256 0 40 JIAB CCN(Cc1ccc(Cl)s1)C(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C 30032461 LVJIABKOLMBDMY-UHFFFAOYSA-N 497.086 4.300 0 40 JIAB COc1ccc(Cl)cc1-c1n[nH]c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)n1 32869482 FBEZOWGYQWQAMO-UHFFFAOYSA-N 473.986 4.091 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3ccccc3n2)cc1 33026329 JSAPPRPNNHCIEB-UHFFFAOYSA-N 467.572 4.186 0 40 JIAB O=C1NC2(CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)N=C1c1cccc(Cl)c1 33267542 HUWIKPBVTOYNGW-UHFFFAOYSA-N 450.848 4.302 0 40 JIAB CCn1c(SCC(=O)Nc2ccc3c(c2)CCC3)nc2c3cc(OC)ccc3n(C)c2c1=O 33287542 RMZZSJAKYUMERO-UHFFFAOYSA-N 462.575 4.136 0 40 JIAB COc1ccc2[nH]cc(C(=O)CSc3nnc4c(=O)n(-c5cccc(Cl)c5C)ccn34)c2c1 35447931 XJODMLPSOALOCB-UHFFFAOYSA-N 479.949 4.307 0 40 JIAB CCc1c(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)cnn1-c1ccccc1 40072531 QNHKQKDYJJKIOX-NRFANRHFSA-N 458.474 4.155 0 40 JIAB COC(=O)CN(Cc1ccccc1Cl)C(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1 40146413 FYKZYSBJGNIDAO-UHFFFAOYSA-N 493.025 4.109 0 40 JIAB NC(=O)CN(Cc1ccc(Br)cc1)C(=O)c1cccc(OCc2cccs2)c1 40152991 MKORCQHCRNSUFU-UHFFFAOYSA-N 459.365 4.217 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCCCC4)cc3)cc2)n1 44848389 UJTRTPWATATFMX-UHFFFAOYSA-N 465.579 4.137 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 44880870 RFCVCNRJTHUCBO-FQEVSTJZSA-N 453.004 4.327 0 40 JIAB O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 49029721 MBYHZODGZOGYCM-UHFFFAOYSA-N 482.919 4.240 0 40 JIAB O=C(NC(=S)NCc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(Br)cc1 57327615 CDTLULJQCVDBMW-UHFFFAOYSA-N 467.348 4.457 0 40 JIAB COc1ccc(CCNC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)cc1 62001571 JXVQEQXTSGFUFH-FZSIALSZSA-N 453.535 4.016 0 40 JIAB biogenic CCN1c2ccc(C(=O)Nc3cccc(C(=O)OC)c3C)cc2-c2ccccc2S1(=O)=O 64762101 OYFQXCDPMLDXPX-UHFFFAOYSA-N 450.516 4.230 0 40 JIAB COc1cccc(Cn2c(SCC(=O)NCc3ccc(F)cc3F)nc3ccsc3c2=O)c1 67205331 GNMVPNKFSRVESV-UHFFFAOYSA-N 487.553 4.202 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(-n3ccnc3SCC(=O)c3ccc4c(c3)OCO4)c2)o1 67206635 IUHYKYYRNGRYQL-UHFFFAOYSA-N 475.526 4.407 0 40 JIAB COc1cccc(Cn2c(SCC(=O)Nc3ccc(OC)cc3OC)nc3ccsc3c2=O)c1 67689931 RRRGJXARJHNAQO-UHFFFAOYSA-N 497.598 4.263 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3sc(Nc4ccc(Cl)cn4)nc3C)CC2)cc1 71326450 SCIRCZURKLWJSB-UHFFFAOYSA-N 455.971 4.409 0 40 JIAB Cc1cccc(-c2nn(-c3ccc(F)cc3)cc2C(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c1 72009873 AOCYZQAPXUCYCT-HHHXNRCGSA-N 483.503 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(Cn3c(SCC(C)C)nc4ccccc43)CC2)cc1C 89643277 RSOKCLAUHNUSNW-UHFFFAOYSA-N 472.680 4.365 0 40 JIAB COC(=O)C[C@H]1c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)Oc2nc3sccn3c21 96114087 KDSNVOMOULXCNF-ZDUSSCGKSA-N 476.466 4.381 0 40 JIAB biogenic COc1cccc(CC(=O)N2CCC(c3nc4ccc(-c5cccc(OC)c5OC)cn4n3)CC2)c1 96155845 LWMGAGIDMWVNNU-UHFFFAOYSA-N 486.572 4.371 0 40 JIAB COc1ccc2c(C)c(CC(=O)N[C@@H](CCSC)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 96222689 PBAFRZQNULTGLN-IBGZPJMESA-N 481.574 4.148 0 40 JIAB biogenic CC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C/c3ccc(Cl)c(Cl)c3)C2=O)c1 96593060 LDIBEWQEQVZDEC-VXLYETTFSA-N 493.368 4.428 0 40 JIAB COc1cc(NC(=O)Cn2cccc2-c2nc(-c3ccc(F)cc3)no2)cc(OC)c1OC 98211371 FJLQVFBXIYWOGW-UHFFFAOYSA-N 452.442 4.009 0 40 JIAB O=C(CC(=O)C(=O)Nc1ccccc1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 102951267 QHMRUIYNFKLZCE-OAQYLSRUSA-N 455.466 4.188 0 40 JIAB CCOC[C@]1(C(N)=S)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 218244621 AKSJEHZABHLSAA-JENIJYKNSA-N 488.856 4.351 0 40 JIAB CCCSc1nnc(NC(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)s1 222905366 WIJCGGQWJGSDGH-VIFPVBQESA-N 469.441 4.140 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCOC3CCCC3)cc2)S(C)(=O)=O)c1 223289363 RMDLUWPRGOWWDV-UHFFFAOYSA-N 458.624 4.349 0 40 JIAB Cc1cccc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1C 223297680 LNDWAZRBFDWDLO-UHFFFAOYSA-N 471.623 4.114 0 40 JIAB COC(=O)c1cc(S(=O)(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)ccc1Cl 223341195 ANUWTYBZDZZJDB-UHFFFAOYSA-N 463.914 4.323 0 40 JIAB COC(=O)c1cccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)c1 223367784 IEASXDURYULKMJ-PKTZIBPZSA-N 458.543 4.425 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1 223744035 QBEASAXLOVXRLS-QGZVFWFLSA-N 459.384 4.304 0 40 JIAB COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C(=O)N1CCCCC1 223933034 HCFZINNOBZBWMY-UHFFFAOYSA-N 493.010 4.294 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1OC 224438929 FQLZPCSNCULHME-SFHVURJKSA-N 453.366 4.324 0 40 JIAB COc1cccc(N(CC(=O)Nc2ccc(N3CCCC3)cc2)S(=O)(=O)c2ccc(C)cc2)c1 224902477 DHGILHQGKQWZIB-UHFFFAOYSA-N 479.602 4.438 0 40 JIAB COc1ccc(CN(C(=O)CCc2ccc3c(c2)OCCO3)[C@H](C)C(=O)NC2CCCCC2)cc1 224975636 HIFZQOUIOFQIQN-HXUWFJFHSA-N 480.605 4.265 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225984633 KEIZUFPQZBXCKI-UHFFFAOYSA-N 466.559 4.178 0 40 JIAB C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253609821 QBYUNVOYXHFVKC-HYJBVUSNSA-N 483.715 4.427 0 40 JIAB COc1cc(C)ccc1OCC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(C)=O)[C@@H]2Cc1ccccc1 257209353 BQBJTOCYBNVZNH-FQSUMGLXSA-N 476.617 4.384 0 40 JIAB O=C(CC1(COc2ccccc2)CCN(S(=O)(=O)c2c(F)cccc2F)CC1)N1CCCCC1 257278181 OBELHCGHBUQTMU-UHFFFAOYSA-N 492.588 4.217 0 40 JIAB CC[C@@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc(OC)c(C)c1 260747055 ZTOYOOVWVMMIDI-PXDATVDWSA-N 480.586 4.227 0 40 JIAB Cc1cc(C)cc(N([C@H](C)C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)S(C)(=O)=O)c1 408549072 WNCLGFCNHGNYRN-OAQYLSRUSA-N 493.629 4.069 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2ccc(OC)c(NC(=O)c3cccc(Cl)c3)c2)cc1 408559733 YCLTYOJUACYOGH-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C(F)(F)F)cc3)C2)cc1 408561456 SRIAHMLWIJXWOG-HNNXBMFYSA-N 456.486 4.144 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccccc2)cc1 408594208 NUULLXKCZRWMHR-DEOSSOPVSA-N 480.586 4.172 0 40 JIAB O=C(NCCc1ccccc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 408614989 KNHQESFEWUFQAG-LJQANCHMSA-N 461.949 4.304 0 40 JIAB CCOc1ccc(CNC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1 408615030 LAFNSJXRNSCJEQ-NRFANRHFSA-N 471.557 4.315 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)Nc1ccc(C)c(C)c1 408623517 RWGAAQBZBGZYJE-UHFFFAOYSA-N 466.603 4.493 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c(C)c3)CC2=O)c1 408650796 BRFQNYKWSNPSGP-BAJOOJPFSA-N 474.557 4.188 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(C)c5C)C4)cc3)C(=O)[C@H]2C1 408673656 XJGAEPDVESOULF-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(OC)c1 408891634 AKDPAYCDRSFPSP-UHFFFAOYSA-N 497.013 4.328 0 40 JIAB CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2C)N[C@H]1c1ccc(OC)cc1OC 408990506 NKQIVHRFVZNNLX-QHCPKHFHSA-N 483.590 4.222 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)c2ccc(Cl)cc2)cc1 409024639 LSPFUQOXDMEBTE-UHFFFAOYSA-N 450.988 4.383 0 40 JIAB Cc1cccc(C(=O)N[C@H](c2nnc(SCC(=O)N[C@H]3CCCC[C@H]3C)n2C)C(C)C)c1 409061925 KCNGSOONWXDRHI-LMNJBCLMSA-N 457.644 4.038 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NC1CCCC1 409090011 OAEGPFXMTONRKD-UHFFFAOYSA-N 485.831 4.352 0 40 JIAB Cc1ccc(-c2csc(NC(=O)Cn3nc(CNC(=O)c4ccccc4C)n(C)c3=S)n2)cc1 409175523 SDMZOYCKPOIDNE-UHFFFAOYSA-N 492.630 4.260 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Br)c1OC 409365319 YJVRSZSMMPJJNV-GZTJUZNOSA-N 497.411 4.151 0 40 JIAB Cc1cc(OC[C@]2(CC(=O)N3CCCCC3)CN(C(=O)CC(C)C)CCO2)ccc1Cl 585282933 BYHBALWRHXRBCN-DEOSSOPVSA-N 451.007 4.074 0 40 JIAB Cc1cc(NC(=O)N[C@@H](C)c2ccc(N3CCCNC3=O)cc2)nn1-c1ccc(F)cc1F 1662471399 OBAQLCNXAOUZGK-HNNXBMFYSA-N 454.481 4.261 0 40 JIAB Cc1cccn(Cc2c(F)cccc2NC(=O)N2CCN(c3cccc(F)c3)C[C@@H]2C)c1=O 1662489401 OKDARQMFFQHSOS-SFHVURJKSA-N 452.505 4.226 0 40 JIAB COc1ccc(N(CC(=O)Nc2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1OC 652994 SBPWHHYTZFHBBO-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc(C(=O)Nc2ccccc2OC)c1C 871221 CBRWGNGSVNEHDK-UHFFFAOYSA-N 484.530 4.374 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2CC)sc(C)c1C 906526 MKOYHYIMNGNJMD-UHFFFAOYSA-N 488.635 4.483 0 40 JIAB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1 999357 YJVACXJBQCEFNY-QUCCMNQESA-N 460.504 4.474 0 40 JIAB Cc1cc2cc(C)c3nnc(SCC(=O)Nc4ccccc4N4CCOCC4)n3c2cc1C 1223274 SZNZEEJYVZMQDR-UHFFFAOYSA-N 461.591 4.375 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccc(OC)cc3)C2=O)cc1 2093434 ZETONVCQJKAJOK-LSYYVWMOSA-N 481.552 4.070 0 40 JIAB biogenic O=C(OCc1nc2ccccc2[n+]([O-])c1C(=O)c1ccccc1)c1ccccc1Br 2244731 OBYFWGWMZNETDM-UHFFFAOYSA-N 463.287 4.219 0 40 JIAB O=C(CSc1nnc([C@H]2COc3ccccc3O2)o1)Nc1ncc(C(F)(F)F)cc1Cl 2645091 JTUNAGDVWBDYAP-CYBMUJFWSA-N 472.832 4.380 0 40 JIAB Cc1ccc(-c2cc(C(=O)NN3CCN(C)CC3)c3cc(Br)ccc3n2)cc1C 2773400 JRRYTYOVUWJHKB-UHFFFAOYSA-N 453.384 4.173 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CN(c3ccc(F)cc3)c3nc4ccccc4nc32)cc1 3214404 LSPUEOACVAMAIC-UHFFFAOYSA-N 450.495 4.472 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc3ccccc3c2)nc2cc(S(N)(=O)=O)ccc21 6131315 UFDXAPZUWJMTTP-UHFFFAOYSA-N 468.604 4.368 0 40 JIAB Cc1ccc(NC(=S)N(CCCN(C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c(C)c1 6195335 VQGKBJSMMIJAEC-UHFFFAOYSA-N 480.634 4.067 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(=O)[nH]c2c1C 6442362 BNDHKHIPRVZYAE-DEOSSOPVSA-N 460.557 4.284 0 40 JIAB Cc1ccc(C)c(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c1 8618978 WKYPZWZKXPNPER-UHFFFAOYSA-N 484.585 4.258 0 40 JIAB C[C@@H](NC(=O)Cc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1ccncc1 8725688 LWXZLEFWUULOJR-OAHLLOKOSA-N 463.481 4.321 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(F)cc3)cs2)cc1 8850568 AHUMNQUYYWOBSQ-UHFFFAOYSA-N 458.540 4.153 0 40 JIAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2ccc(C)cc2C)cn3C2CC2)CC1 8899894 CKPFFYIJKVSIBR-UHFFFAOYSA-N 476.552 4.013 0 40 JIAB COc1ccccc1C(=O)NC(=S)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1 8902857 UPTUTTQPBFJNLT-UHFFFAOYSA-N 452.517 4.277 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cccs1 9056787 AXYIDWYFNCGIKM-UHFFFAOYSA-N 480.571 4.142 0 40 JIAB Cc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cccc(-n4cnnn4)c3)[C@H]2c2cccs2)cc1 9223489 PRENOEJCVYRHKB-REWPJTCUSA-N 458.547 4.155 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 9237848 XSQUCDOJIIUWPN-MSOLQXFVSA-N 463.485 4.402 0 40 JIAB CCOc1ccc([C@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 9238883 CWEMNPFRBPFGDN-MSOLQXFVSA-N 463.485 4.402 0 40 JIAB CCn1c(CCNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C 9327959 CVMKWRWIHLSURO-KSSFIOAISA-N 498.480 4.364 0 40 JIAB COC(=O)c1sc(NC(=O)CSc2nnc(Nc3ccccc3F)s2)c(C(=O)OC)c1C 9349166 SWUPJEADEHVGNK-UHFFFAOYSA-N 496.567 4.095 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccc(OC)c3)[C@@H](c3ccco3)C2)cc1 9382202 LVUFDFMCRCAZMW-OAQYLSRUSA-N 453.520 4.041 0 40 JIAB COCCN(CCOC)C(=O)CSc1nnc(-c2ccc(OC)cc2)n1-c1ccccc1C(C)C 9403552 UZEGLPLIYYDECH-UHFFFAOYSA-N 498.649 4.280 0 40 JIAB COc1ccc(-c2csc(NC(=O)CSCC(=O)N3CCCc4ccccc43)n2)cc1 9412455 XOBHEAAMCHQAQQ-UHFFFAOYSA-N 453.589 4.470 0 40 JIAB COCCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H](C)c2ccc3ccccc3c2)c1 9591687 RRDABJQBANBIEN-OAHLLOKOSA-N 491.407 4.018 0 40 JIAB Cc1ccc(C(=O)N[C@H](C)c2nc3ccccc3n2CC(=O)NCCc2ccc(F)cc2)cc1 9613177 DTUUNQKLLRYZJE-LJQANCHMSA-N 458.537 4.334 0 40 JIAB Cc1c(-c2ccccc2)sc2ncn(CC(=O)Nc3ccc(N4CCCC4=O)cc3)c(=O)c12 9647234 ROIIVHAIAUSNSC-UHFFFAOYSA-N 458.543 4.199 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)Sc2nnc(C(F)(F)F)n2C)sc2c1CC[C@@H](C)C2 9665626 QYHSVPZXXVYDRZ-ZJUUUORDSA-N 476.546 4.316 0 40 JIAB CCc1cccc2sc(N(Cc3ccccn3)C(=O)CS(=O)(=O)c3ccccc3)nc12 9708028 BUDMPLDJVLQWDU-UHFFFAOYSA-N 451.573 4.261 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccccc1OC 9856102 WSZZSLMDGGNOLX-UHFFFAOYSA-N 456.498 4.279 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1c[nH]c(C(=O)N2CCCC2)c1 9995866 GEDRIOZUPTXGRT-UHFFFAOYSA-N 461.547 4.126 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCC(Cc2ccccc2)CC1 10010146 JDSQUKXUZPJWBN-UHFFFAOYSA-N 458.649 4.045 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCC(=O)Nc2cc(OC)ccc2OC)cc1 10385914 UEXZKOHSZMMVFW-UHFFFAOYSA-N 487.512 4.361 0 40 JIAB COc1ccc([C@H](NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2cccs2)C(C)C)cc1 10849045 ZDFVSTHZTKUGPQ-XMMPIXPASA-N 488.631 4.474 0 40 JIAB CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc2cc3c(cc2s1)OCCO3 11751152 YIQZWZBISLZCMJ-AWEZNQCLSA-N 477.995 4.211 0 40 JIAB COc1cccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3OC)nc3c(c2=O)SCC3)c1 12140635 IYNAYMYMUCLGQI-UHFFFAOYSA-N 490.006 4.282 0 40 JIAB CCOC(=O)c1sc(NC(=O)CN2CCC(Cc3ccccc3)CC2)c(C(=O)OCC)c1C 12311885 WWZUUQYXQNZBTH-UHFFFAOYSA-N 472.607 4.303 0 40 JIAB C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc3sc4c(c3c(=O)n2C[C@@H]2CCCO2)CCCC4)C1 12595980 QWTJTJITMXFLSU-BBWFWOEESA-N 475.680 4.112 0 40 JIAB CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N[C@]1(C)CCS(=O)(=O)C1 12660073 NYPCRFHMHFKWCV-BTDHWUEXSA-N 469.688 4.113 0 40 JIAB biogenic CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 12712786 LEGGJCXRDLUVNJ-RUZDIDTESA-N 465.573 4.245 0 40 JIAB COc1ccc(/C=C2\N=C(c3ccccc3I)OC2=O)cc1OC(F)F 12762252 GWFREICJAOUYAK-JYRVWZFOSA-N 471.197 4.246 0 40 JIAB COc1cc(NC(=O)[C@H](C)NC(=O)c2ccc3noc(-c4ccccc4)c3c2)cc(OC)c1OC 12900992 JZSSQKATONQTIK-HNNXBMFYSA-N 475.501 4.278 0 40 JIAB biogenic O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2c(c1)OCCCO2)c1ccc(F)cc1 12938614 XZUZCSHMZKPNNJ-HSZRJFAPSA-N 473.504 4.448 0 40 JIAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 12942311 QGJNKTDZFQIPOO-ZHRRBRCNSA-N 490.585 4.346 0 40 JIAB O=C(CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1)Nc1ccccc1C(F)(F)F 12980917 QLEXRYMPCPMCST-UHFFFAOYSA-N 471.932 4.234 0 40 JIAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1 12982859 DUWXWALXKIJVKP-UHFFFAOYSA-N 470.353 4.294 0 40 JIAB CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)S1 12995103 ZOVXNPVBZTZGEB-DHMAKMBKSA-N 482.650 4.054 0 40 JIAB CCn1c(CN2CCCCCC2=O)nnc1SCC(=O)c1cc(C)n(CC(F)(F)F)c1C 13120038 GLCQCOJUAPBNTM-UHFFFAOYSA-N 471.549 4.156 0 40 JIAB Cc1nn(C)c(C)c1CN(C)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2 13123474 YAMAWEHHRSSRNW-YOEHRIQHSA-N 452.506 4.227 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(F)cc1 13151125 RMIDBLQFQBVBAE-JOCHJYFZSA-N 498.580 4.396 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cccc(OCc3ccccc3)c2)CC1 13164000 NCZONBAOIQTHGA-UHFFFAOYSA-N 458.514 4.485 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc5c(c4)OCO5)n12)CC[C@H](C)C3 13499791 XAFKDCZYQSONAI-LBPRGKRZSA-N 481.603 4.486 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(c2ccccc2C)[C@@H](C(=O)NC2CCCC2)c2ccncc2)no1 13505787 QOQWLXMEYTUEMK-AREMUKBSSA-N 489.576 4.238 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCC1)N(C(=O)CNC(=O)c1ccco1)c1cccc(F)c1 13506856 BUKVOVIHAKCPEB-VWLOTQADSA-N 477.536 4.290 0 40 JIAB COc1ccccc1NC(=O)CSc1nc2ccccc2n1CC(=O)N1C[C@H](C)C[C@@H](C)C1 13562541 XVFWHWOEIUKHEQ-QZTJIDSGSA-N 466.607 4.280 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(SC)cc2)c1 13646219 FVGLFNMQWGMSKV-UHFFFAOYSA-N 484.599 4.338 0 40 JIAB CCOc1ccc(N(CC(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc2)cc1 13670929 UJMDZXVNGIULBB-UHFFFAOYSA-N 452.576 4.030 0 40 JIAB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(S(=O)(=O)N(C)C)cc2)c1 14120918 KNIBJLIWRDSTTI-UHFFFAOYSA-N 476.558 4.051 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2Cl)c1 14155518 FVXDIYTWYMXZOS-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB O=C(Nc1ccc(NC(=O)c2ccco2)cc1C(F)(F)F)c1cccc(N2CCCS2(=O)=O)c1 14368108 BUMWXAAQOBKEND-UHFFFAOYSA-N 493.463 4.343 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@@]23C(=O)Nc2ccccc23)cc1 15959195 XBZFWBUPXLINMY-FCLIQBFMSA-N 477.564 4.318 0 40 JIAB biogenic COc1ccccc1N1CCN(C(=O)CSc2nccn3nc(-c4ccc(C)cc4)cc23)CC1 16841141 JIUBAFOFZGHMJR-UHFFFAOYSA-N 473.602 4.154 0 40 JIAB CCCCOCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19823645 LWCFSVVETZSBCV-UHFFFAOYSA-N 465.638 4.023 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 19930955 CGQHQHCOXORWQZ-VGSWGCGISA-N 472.994 4.116 0 40 JIAB CN1CCc2c(sc3nc(SCC(=O)Nc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 19949727 OXBLZZVMOIYFJD-UHFFFAOYSA-N 462.600 4.166 0 40 JIAB O=C(CSC1=NCCS1)Nc1cccc2c(NC(=O)CSC3=NCCS3)cccc12 20494311 YJZYRSQSEZHLAS-UHFFFAOYSA-N 476.674 4.389 0 40 JIAB COc1cccc(Cn2c(=O)n(CC3CCC(C(=O)NCCC(C)C)CC3)c(=O)c3sccc32)c1 21628715 GWMVIOXDSWOXGW-UHFFFAOYSA-N 497.661 4.250 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 21841762 WBRRIGDLWXFLCK-UHFFFAOYSA-N 493.482 4.066 0 40 JIAB COc1cc(NC(=O)[C@@H](C)SC2=Nc3ccccc3C3=N[C@H](CC(C)C)C(=O)N23)cc(OC)c1 21936953 DBGAVXRCAMGCRC-QVKFZJNVSA-N 480.590 4.469 0 40 JIAB COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CCC(=O)NCCc2cn3ccccc3n2)cc1 23320158 RRPNDQZOBMJQTO-AREMUKBSSA-N 495.583 4.160 0 40 JIAB Cc1ccc(-n2c(C)nnc2SCC(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)cc1 23921287 ASJNBIQAVFJYEM-GOSISDBHSA-N 492.674 4.491 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 25467140 KMZJZDVJIKULTN-CQSZACIVSA-N 453.593 4.262 0 40 JIAB CN(CC(=O)Nc1cccc(C(=O)N(C)C)c1)Cc1cn(-c2ccccc2)nc1-c1ccccc1 27205515 DABQEVVXOXRJNY-UHFFFAOYSA-N 467.573 4.312 0 40 JIAB CC(C)(C)OC(=O)COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl 28206294 VXNLLCNSOWGICT-FQEVSTJZSA-N 456.926 4.047 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1 30752709 MVHIJZJXSORMLB-UHFFFAOYSA-N 458.580 4.212 0 40 JIAB COc1ccc(C(=O)N2CCCCC[C@H]2c2cccn2C)cc1S(=O)(=O)NC1CCCC1 32841741 HMVMPZGRSXSBMB-NRFANRHFSA-N 459.612 4.012 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccccc1C(C)C 33459989 OQRWBFOZRRNVRU-UHFFFAOYSA-N 469.586 4.264 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@H](C(C)=O)N3c4ccc(F)cc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 35848195 NTSGWDVOSCHMQR-DAMQTCOWSA-N 482.511 4.397 0 40 JIAB O=C(CSc1nc2ccccc2c2nc(-c3ccncc3)nn12)N1N=CC[C@H]1c1ccccc1 38784225 BWVRTLVGZYRURT-NRFANRHFSA-N 465.542 4.391 0 40 JIAB Cc1ccc(NC(=O)CN2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)c(C)c1 39978279 PEQBBOJYTAWXDB-UHFFFAOYSA-N 493.658 4.086 0 40 JIAB Cc1cnc2c(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)cccc2c1 40039777 XTZUINXUXFUDAM-UHFFFAOYSA-N 451.470 4.199 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(C)cc2C)c(=O)c2sccc21 57493196 XZDIIFHPKQOBSV-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB C[C@@H](NC(=O)c1oc2ccccc2c1CSc1nccn1C)c1ccc(S(C)(=O)=O)cc1 62581935 LPCAGXQJMXQSMH-OAHLLOKOSA-N 469.588 4.353 0 40 JIAB O=C(Nc1ccc(CN2CCSCC2)cc1)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1 65585434 JDRAQBOXNOXXOE-FQEVSTJZSA-N 458.027 4.380 0 40 JIAB O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 67689789 VFFQDRLUXQCERH-UHFFFAOYSA-N 494.617 4.086 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)Nc3cccc(Cl)c3Cl)CC2)cc1 89893428 NPRGLXZPZZDMFK-MRXNPFEDSA-N 484.449 4.450 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 102774599 NXEUHYNOOZVOSO-GUSUARRKSA-N 493.563 4.100 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccc(Br)cc12 106022267 JDQUUBOBQDSXGV-ZHRMCQFGSA-N 480.337 4.359 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 107822771 SKZLLJDATLLZHZ-UHFFFAOYSA-N 454.548 4.492 0 40 JIAB CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 108879670 QPIAALBRLDDQQW-QAMTZSDWSA-N 489.465 4.329 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)Nc1ccc2sncc2c1 222713995 QERUZTQHVAGMHN-UHFFFAOYSA-N 457.508 4.254 0 40 JIAB COCCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223079415 GEFNNRNUURITAX-VXKWHMMOSA-N 451.548 4.137 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223259477 GLDXBHYIIXKWIA-QHCPKHFHSA-N 477.605 4.093 0 40 JIAB CC(C)CSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Cl)c3)CC2)s1 223344541 NAUXSIDEUJLWQA-UHFFFAOYSA-N 489.088 4.120 0 40 JIAB O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 223378842 TZNBKZOVPIYQIO-UHFFFAOYSA-N 499.032 4.400 0 40 JIAB C[C@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223632027 SWTNZPPDBKEMSC-OAHLLOKOSA-N 481.401 4.496 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223675015 AQAFFVWYKQOPAH-FQEVSTJZSA-N 457.574 4.442 0 40 JIAB CC[C@H](C(=O)N[C@@H](C)c1cc(OC)ccc1OC)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223772779 FNHIGHDKHRBVBP-ORAYPTAESA-N 489.421 4.433 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2cccc(Cl)c2)S(C)(=O)=O)cc1Cl 224169958 BVUUQUUQGFJAPJ-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB Cc1ccc(C(=O)NCc2cccc(CN3CCCC3)c2)cc1NS(=O)(=O)c1ccccc1 224612557 HYEVJFYOWRXBPP-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br 224656775 MIODPVHHWUQPJY-OAHLLOKOSA-N 467.791 4.425 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1 224873094 DBTNWZJYNSUASZ-UHFFFAOYSA-N 472.485 4.411 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2)S(C)(=O)=O)cc1C 225032582 AGSKLOVJELPKCJ-UHFFFAOYSA-N 495.626 4.435 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 225685092 OTHAWELKHJPORW-MWTRTKDXSA-N 486.977 4.182 0 40 JIAB CCN(CC(=O)N1c2ccc(Br)cc2C[C@@H]1C)S(=O)(=O)c1ccc(Cl)cc1 226048458 BJOODMQOCSLKEH-ZDUSSCGKSA-N 471.804 4.091 0 40 JIAB COc1ccccc1CN(CC(=O)O)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2ccc(C(C)C)cc2)CC1 257283467 OYLUUGYXBXYHSX-QDSKXPNFSA-N 468.594 4.264 0 40 JIAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@H]43)[C@H]21 257372931 LPSNVXYIFHFTSR-UNHKFCITSA-N 488.034 4.133 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2n[nH]c(-c3cccc(NC(C)=O)c3)n2)sc(C)c1C 408637229 HVOWOIFHJRVDAE-UHFFFAOYSA-N 473.580 4.016 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)CC1=O 408651370 CGJOEQKMEJZXII-UOLKZAIZSA-N 498.579 4.081 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408657762 IZZAJPLEDADPJY-VQBZSQOSSA-N 492.531 4.110 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Cl)cc3Cl)o2)cc1OC 408713940 DEBOMKROBXOBFF-UHFFFAOYSA-N 452.294 4.098 0 40 JIAB COc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Cl)cc3Br)o2)cc1OC 408714823 XGVNPPUARJSJBI-UHFFFAOYSA-N 496.745 4.207 0 40 JIAB Cc1cc2nc3s/c(=C\c4cc(Br)c(O)c(Br)c4O)c(=O)n3c2cc1C 408721708 XHJJHCXFDGZKFX-MLPAPPSSSA-N 496.180 4.010 0 40 JIAB Cc1ccccc1/C=[N+]1\NC(=O)[C@H](NC(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 409060322 PUAMUUVCVRRRSG-VTPLCQIWSA-O 453.349 4.318 0 40 JIAB CCOc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C 409271811 NIIMIIKKSCNROR-UHFFFAOYSA-N 453.276 4.137 0 40 JIAB COC(=O)c1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1 409344915 LMVVAZXVZHVDQG-UHFFFAOYSA-N 452.532 4.154 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1cc(C)ccc1OC 409391847 OWGSGDPHLUYFHH-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc2ccc(F)cc2)cc1Cl 409392668 SSFZAVZXHLECIT-UHFFFAOYSA-N 476.957 4.360 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc(Br)ccc1O 409411737 KSXKPZLGDUXZTG-UHFFFAOYSA-N 451.321 4.303 0 40 JIAB CC(C)CC(=O)Nc1cccc(CNC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 620332002 NKZUPXNKWLKHEH-RUZDIDTESA-N 483.568 4.195 0 40 JIAB O=C1CCc2cc(F)c(NC(=O)c3ccc(C(=O)Nc4cc5c(cc4F)CCC(=O)N5)s3)cc2N1 643161035 ZKXOVWYQNCPJLY-UHFFFAOYSA-N 496.495 4.300 0 40 JIAB CN1CCCCN(S(=O)(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O 643567447 ZEEUPOUHWYTFCE-JOCHJYFZSA-N 496.604 4.373 0 40 JIAB COc1cc(C(=O)N2CCC(O)=C(N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12 1560403767 STDYYDOBUBKOJN-UHFFFAOYSA-N 471.561 4.188 0 40 JIAB Cc1c(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)ccc(Br)c1Cl 1889223274 DFHQDSQBZMOJTN-UHFFFAOYSA-N 498.139 4.212 0 40 JIAB COc1ccc(CN2CC3(CCC2=O)CCN(C(=O)c2cnc(Cl)cc2Cl)CC3)cc1 2055750608 JKYVAJIPHAOOOI-UHFFFAOYSA-N 462.377 4.442 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNc3ccc(Cl)cc3)n2CC)cc1 650809 MELAFDWZCGWLCU-UHFFFAOYSA-N 473.986 4.471 0 40 JIAB CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cc3c(cc2Br)OCO3)NC(=O)N1 823572 NANGDBFGRACSQX-SFHVURJKSA-N 451.317 4.072 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=S)NC[C@H]3CCCO3)cc12 878687 OMNLCBYMKAZHKT-OAQYLSRUSA-N 453.583 4.340 0 40 JIAB COc1ccc(CN2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2CC(=O)Nc2ccc(F)c(F)c2)cc1 1442575 HYIRUDJYGXOBJP-JOCHJYFZSA-N 483.446 4.479 0 40 JIAB O=C(N[C@H](Nc1ccc(I)cc1)C(=O)c1ccccc1)c1cccs1 1452550 HHNZJROPNOMAFI-SFHVURJKSA-N 462.312 4.404 0 40 JIAB COC(=O)[C@@](NNc1ccc(C)c(C)c1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 2050377 HWBRCQNGJNKPQS-SFHVURJKSA-N 464.271 4.388 0 40 JIAB COCCNC(=O)Cn1cc(/C=C2\S/C(=N\c3cccc(C)c3C)N(C)C2=O)c2ccccc21 2175901 ZNFAEUVCUVQQSR-GWISFZTMSA-N 476.602 4.255 0 40 JIAB CCNC(=S)N(CCc1c(C)[nH]c2ccc(OC)cc12)Cc1cc(OC)c(OC)c(OC)c1 2722558 YLFMTHOLNJFPHN-UHFFFAOYSA-N 471.623 4.450 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)n1Cc1ccccc1)N(C)C 3551402 OWGYFUYOMAGJER-IBGZPJMESA-N 453.612 4.462 0 40 JIAB CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(Br)cc(C)cc2Br)n1 6016361 BREKHUHCJBYGPR-UHFFFAOYSA-N 475.206 4.287 0 40 JIAB Cc1cccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3cccc(C(F)(F)F)c3)c(=O)[nH]c12 6443470 FDXOEQDOJUYJCJ-LJQANCHMSA-N 480.508 4.225 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)c1 8717889 BWXHMBOHKZQRSN-INIZCTEOSA-N 482.606 4.210 0 40 JIAB COCCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nc2sc(C)c(C)c2c1=O 8770174 VIAWFFQHIZILFQ-UHFFFAOYSA-N 497.646 4.255 0 40 JIAB COc1ccc(CCNC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1OC 8770990 UMAKEVQMEWRWFF-UHFFFAOYSA-N 454.552 4.394 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CCCSc1nc2ccccc2s1 9255072 DOJKHKCSQHTBIF-UHFFFAOYSA-N 469.588 4.476 0 40 JIAB O=C(CSCc1cc(=O)n2c3c(sc2n1)CCCC3)Nc1ccccc1OC(F)F 9255208 PHQLHQRCNJOVKY-UHFFFAOYSA-N 451.520 4.108 0 40 JIAB CSCC[C@H](NS(=O)(=O)c1ccccc1F)C(=O)OCc1csc(-c2ccccc2)n1 9284274 WBKHDHOOUNUXTA-SFHVURJKSA-N 480.608 4.093 0 40 JIAB Cc1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CCOCC3)cc2)c1C 9285216 TWKMTASAKICEPG-UHFFFAOYSA-N 465.575 4.193 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 9335658 UDXLEHUMJTYFHX-HSZRJFAPSA-N 454.548 4.134 0 40 JIAB CCn1c(CN(C)Cc2nc3ccccc3s2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9366965 STSUBSMQRDETGX-UHFFFAOYSA-N 483.663 4.473 0 40 JIAB Cc1ccc(-n2c(SCC(=O)c3ccc4c(c3)CC(=O)N4C)nnc2-c2cccnc2)c(C)c1 9378753 WVOHMEBVUXAOKK-UHFFFAOYSA-N 469.570 4.440 0 40 JIAB COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)CS(=O)(=O)c3ccccc3)nc12 9708988 MEEPPVJJOBYUPM-UHFFFAOYSA-N 487.990 4.360 0 40 JIAB CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 9712664 HNZOMCNRCQXEOI-UHFFFAOYSA-N 458.333 4.336 0 40 JIAB CN(Cc1ccccc1N1CCOCC1)C(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1 9728733 LRQJOWZKFJGHIM-UHFFFAOYSA-N 477.630 4.361 0 40 JIAB Cc1c(NC(=O)c2ccc3c(c2)C[C@@H](c2ccccc2)OC3=O)c(=O)n(-c2ccccc2)n1C 9765236 VWHNFCSKUOYSHJ-QHCPKHFHSA-N 453.498 4.191 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4csc(C)n4)c3)CC2)c1 9782822 IVICVZBWJRALLX-UHFFFAOYSA-N 483.615 4.361 0 40 JIAB COc1ccccc1Nc1nnc(SCC(=O)Nc2ccc(N3CCCC3=O)cc2)s1 9833541 KOCGUQDUKFCOHN-UHFFFAOYSA-N 455.565 4.148 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccncc1)c1nc2ccc(F)cc2s1 10254320 RTIBDOZPJGUMRU-UHFFFAOYSA-N 496.589 4.462 0 40 JIAB COc1ccc(N(CC(=O)NCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)cc1 10280597 FEWPSZGKMPKJEY-UHFFFAOYSA-N 488.606 4.079 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)cc1 10360222 YSWRVWHGBUCRAX-UHFFFAOYSA-N 455.045 4.312 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 12447280 BIVJGGILAZXCBT-UHFFFAOYSA-N 481.552 4.156 0 40 JIAB biogenic,in-vitro O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)c1cccc(N2CCCC2=O)c1 12513294 WBUDNVOIMHOGNH-UHFFFAOYSA-N 455.543 4.431 0 40 JIAB COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cnc(C)cn2)cc1 12590945 QGCWBYMKHOGPRE-SANMLTNESA-N 480.524 4.482 0 40 JIAB Cc1nc(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c(C(N)=O)c(C)c1C 12753471 HGHNSISETMYGKJ-UHFFFAOYSA-N 454.621 4.214 0 40 JIAB COCCn1c(SCCC(=O)N[C@@H](C)c2ccccc2)nc2ccc(Br)cc2c1=O 12902097 JWJKOUIQJAVTIX-HNNXBMFYSA-N 490.423 4.165 0 40 JIAB CCn1c(SCc2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)nnc1N1CCOCC1 13163476 XKMZAOVUAFSTAH-UHFFFAOYSA-N 489.026 4.045 0 40 JIAB CCCCc1nn2c(=O)cc(COc3cccc(NC(=O)c4cccc(F)c4)c3)nc2s1 13368285 FUYRQLYILYEJIZ-UHFFFAOYSA-N 452.511 4.464 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2[nH]c1=O 13495656 TXRCKTOPGWCNNX-XZOQPEGZSA-N 476.581 4.057 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)NCCc2ccccc2)c1 13581868 QPWFIIDMJMRGDP-UHFFFAOYSA-N 474.966 4.131 0 40 JIAB CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC[C@@H]2CCCO2)c(Br)c1 13683934 UDGLVLFAQKCNGB-KRWDZBQOSA-N 475.383 4.499 0 40 JIAB C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1 13692259 UCDVLCYULQWNDH-XEVCZEQESA-N 453.608 4.000 0 40 JIAB Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1 13778244 ZLNFRMFKSWSQNY-LJQANCHMSA-N 490.050 4.239 0 40 JIAB CCOC(=O)c1c(N[C@H](NC(=O)c2ccco2)C(=O)c2ccccc2)sc(C(C)=O)c1C 15922430 DQUYZVLPYIVLHA-FQEVSTJZSA-N 454.504 4.080 0 40 JIAB COc1cccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 16842421 WPZPCFKWFVVBON-UHFFFAOYSA-N 452.514 4.355 0 40 JIAB O=C1[C@H]2ON(c3ccccc3)[C@H](c3ccc(Br)cc3)[C@@H]2C(=O)N1Cc1ccccc1 18099282 LMSKLLAADBTPBF-BDTNDASRSA-N 463.331 4.496 0 40 JIAB O=c1c2sc3nc(N4CCOCC4)c4c(c3c2ncn1-c1ccc(Cl)cc1)CCCC4 20189270 GZEJGQZJVIZNFU-UHFFFAOYSA-N 452.967 4.364 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(C)cc3)CC2=O)cc1 21450017 CVXCYIMSUOMMEB-QFIPXVFZSA-N 455.558 4.479 0 40 JIAB O=C(CCC(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1)c1ccc2c(c1)OCCCO2 22183631 HQSRSMSELLEDKO-UHFFFAOYSA-N 491.613 4.279 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 22233536 MHGUFRHBQHEQCF-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1 22539744 IXVIEEIMOHDBLI-IIBYNOLFSA-N 490.984 4.255 0 40 JIAB CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)CCc2nc3ccccc3s2)CC1 24715800 CMULGILVUAJQCE-HSZRJFAPSA-N 472.010 4.331 0 40 JIAB CC(C)(C)C(=O)N1CCC[C@@H]1C(=O)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 24761098 GOQSFHMKPBCHRV-FEEIMYBTSA-N 498.432 4.183 0 40 JIAB CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCc2nc3ccccc3n2C(F)F)c1 25609232 OMYMLOZBBLDGIR-UHFFFAOYSA-N 492.548 4.029 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CCCn2c(C)csc2=O)c1C(=O)N1CCOCC1 26370269 XVAMZTTWZRTJBT-UHFFFAOYSA-N 485.631 4.146 0 40 JIAB CC(=O)c1cc2c(cc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c1)OCO2 28880645 YRMFZYJBTMOGEV-UHFFFAOYSA-N 478.954 4.088 0 40 JIAB O=C1Nc2ccc(Br)cc2/C1=C\c1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1 31830385 LWCQFVHTSFGRDF-LDADJPATSA-N 488.297 4.339 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccc(F)cc3Cl)N(Cc3ccc(Cl)cc3)[C@@H]2C1 32508655 GXWKVTVVDVHLKR-QZTJIDSGSA-N 459.395 4.403 0 40 JIAB Cc1cc(C)cc(NS(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)c1 33409327 QNTWEIFCUAVULL-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCCCN3CCCC[C@@H]3C)c2)cc1 40112667 QCMIMFPXCXYWLJ-FQEVSTJZSA-N 473.639 4.271 0 40 JIAB COc1ccccc1[C@@H]1[C@@H](C(=O)Nc2cc(C(N)=O)ccc2F)CCC(=O)N1c1ccc(C)cc1 40116104 NVXMKSYSOLZYLM-NBGIEHNGSA-N 475.520 4.365 0 40 JIAB CCOc1ccc(C(=O)NCCCN(C)CCCN(C)Cc2ccccc2)cc1Br 57270640 RQAJEDKYVHJCLC-UHFFFAOYSA-N 476.459 4.422 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccc(F)cc3F)Oc3cc(C)ccc32)cc1 64986050 QSCRYCCLLKAPDM-JOCHJYFZSA-N 458.486 4.177 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2cc(F)cc(F)c2)cc1 67217711 OVYHPTZSTDQUTB-UHFFFAOYSA-N 486.525 4.415 0 40 JIAB O=S(=O)(c1ccccc1N1CCO[C@H](c2ccccc2Br)C1)C(F)(F)F 72073131 FFLUEDIGNKAHNX-HNNXBMFYSA-N 450.276 4.321 0 40 JIAB NC(=O)CCSc1ccccc1NC(=O)c1ccc(Cl)cc1I 78449163 NIJMZSFUGAKHCA-UHFFFAOYSA-N 460.724 4.164 0 40 JIAB COc1ccccc1Cn1c(=O)[nH]c2cc(-c3nc(-c4ccc(Cl)cc4)no3)ccc2c1=O 85601920 YZVUHTQWVPPWJM-UHFFFAOYSA-N 460.877 4.117 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)cc1OC 216246221 GLGRUBVCLHRLFC-GOSISDBHSA-N 460.596 4.068 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 223482039 TYSGOCIQTJFQPK-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB C[C@@H](Oc1ccc2c(c1)CCCC2)C(=O)NCc1nc(-c2cccc(Br)c2)no1 223778050 ZDGIZJCOIMOISL-CQSZACIVSA-N 456.340 4.462 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 223800323 SNLWJABAMLIRTQ-UHFFFAOYSA-N 476.649 4.491 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 223917111 ZYCJBXBZIFJDKS-CQSZACIVSA-N 451.350 4.208 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(F)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224075831 XLCPJDHNFSAVJC-UHFFFAOYSA-N 490.984 4.486 0 40 JIAB Cc1ccc([C@@H](C)NS(=O)(=O)c2nnc(NC(=O)c3ccccc3Cl)s2)cc1C 224486313 QZOIJIMOJNVJJI-CYBMUJFWSA-N 450.973 4.100 0 40 JIAB CSc1ccc(S(=O)(=O)N[C@@H](C)COc2ccc(C)c(C)c2)cc1NC(=O)C(C)C 224504534 YHAWCXPIXZFLJV-KRWDZBQOSA-N 450.626 4.366 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccc(OC)cc3)S(C)(=O)=O)cc2)cc1 224697291 FEJAZMRCWSQLPR-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1c(Cl)cccc1Cl 224927858 DOCRRIVSHDHDKD-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB CCOc1ccc(CNC(=O)/C(=C/c2ccco2)NC(=O)c2ccc(OC)c(OC)c2)cc1OCC 225224121 CJCNUXYRDZMDTA-PGMHBOJBSA-N 494.544 4.182 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc32)cc1OC 225875362 IGZFJIJMBDEKEH-PYCFMQQDSA-N 491.613 4.105 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)C2CCCCC2)cc1Cl 226051809 SYISXQBTFDSDNG-UHFFFAOYSA-N 478.998 4.098 0 40 JIAB CN(C)Cc1cn(CCC(=O)N2CCC[C@H]2c2nc(Cc3ccc(F)cc3)n[nH]2)c2ccccc12 257204647 AVSOCZIWEDJEGQ-DEOSSOPVSA-N 474.584 4.305 0 40 JIAB CNc1cc([C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(-c3nnc[nH]3)cc2)nc(C2CC2)n1 257293656 QQOXIPHIHHTMMN-QFIPXVFZSA-N 478.560 4.376 0 40 JIAB COc1ccc(CCN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)O)cc1OC 257334923 YHWHQWLMTDLYFI-UHFFFAOYSA-N 467.493 4.191 0 40 JIAB COc1ccccc1N(CC(=O)NC[C@H](C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1 260790494 FGTSSPZYFVFSRH-FQEVSTJZSA-N 452.576 4.119 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)c2ccccc2OC)cc1 260912577 BDRDSTQGVOHAAS-LJQANCHMSA-N 494.613 4.265 0 40 JIAB CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1 408546112 CIFDNLIOZCJGOL-UHFFFAOYSA-N 451.548 4.126 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 408561612 UDCFALSTIONPTP-IBGZPJMESA-N 450.894 4.147 0 40 JIAB COc1ccc(S(=O)(=O)Nc2cccc(NC(C)=O)c2)cc1NC(=O)c1ccc(Cl)cc1 408587307 TUIWXDLQDYBNGH-UHFFFAOYSA-N 473.938 4.360 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc2F)cc1 408616127 WHAYMCQHLIUXBV-UHFFFAOYSA-N 456.583 4.414 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)sc2c1CCC2 408630909 XVANEMQXWQKTGD-UHFFFAOYSA-N 484.599 4.491 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)ccc1N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O 408655381 HBCWOEACVHROLV-FHQRFLIISA-N 492.959 4.142 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C 409355518 CHUBTOZLJCRMCK-GFCCVEGCSA-N 464.378 4.344 0 40 JIAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCn4cc(C)ccc4=O)cc3)CC2)cc1 585280981 USJLZBKWMIMWNW-UHFFFAOYSA-N 476.617 4.340 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC[C@H](C(=O)Nc3nc(-c4ccc5ccccc5n4)n[nH]3)C2)c1 590408019 OZCPQYCHKMBHAT-IBGZPJMESA-N 454.534 4.128 0 40 JIAB C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2nc(O)[nH]c2c1 620007467 HCHAURBXUVDBFD-VNEQTARASA-N 486.616 4.390 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2ccc(C)cc2)Cc2ccccc21 643550991 PGIOLIWOJLNDES-UHFFFAOYSA-N 470.617 4.220 0 40 JIAB CC(C)C[C@@H]1NC(=O)C2(CCCCCOC[C@@H](C)NC1=O)CCN(CCCc1ccccc1)CC2 643581759 XSFKRHGBZNETKQ-RSXGOPAZSA-N 485.713 4.328 0 40 JIAB COc1nc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O 1772614813 RVMWIVNHZMXEHS-UWVGGRQHSA-N 457.836 4.206 0 40 JIAB O=C1CO[C@@]2(CCCN(C(=O)C3(c4ccccc4F)CCCC3)CC2)CN1Cc1ccccc1 2037797798 WOQYBBKPDGVDGN-HHHXNRCGSA-N 464.581 4.448 0 40 JIAB 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DCIBSIXOTSHHNE-OAQYLSRUSA-N 484.560 4.495 0 40 JIAB CN1CCN(C(=O)CC2(COc3ccc(Cl)cc3)CCN(C(=O)/C=C/c3ccccc3)CC2)CC1 257231446 GGRYTQXHGVLIBL-KPKJPENVSA-N 496.051 4.205 0 40 JIAB Cc1nc2ccc(NC(=O)CN3CC[C@@]4(C)[C@@H]3CCCCC(=O)N4Cc3ccc(F)cc3)cc2[nH]1 257249210 JHHMKTDUDWSKDC-IGKIAQTJSA-N 477.584 4.385 0 40 JIAB CC(=O)Nc1cc(NC(=O)CN2CC[C@@]3(C)[C@@H]2CCCCC(=O)N3Cc2ccccc2)ccc1C 257260771 LEGXSWSSGPNLQF-LSYYVWMOSA-N 476.621 4.328 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@H]1c1ncc(Cc2ccc(Cl)cc2)o1 257275111 NNYFLPPJARSXMS-QFIPXVFZSA-N 462.937 4.383 0 40 JIAB Cc1ccccc1CC(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCOCC2)CC1 257288212 PTJGARSONASRGH-UHFFFAOYSA-N 485.024 4.128 0 40 JIAB COc1ccccc1Oc1nccnc1[C@@H]1CCCN(C(=O)C(C)(C)NC(=O)c2ccccc2)C1 257297543 RHSRLMYDSXBLCR-HXUWFJFHSA-N 474.561 4.192 0 40 JIAB O=C(C[C@H]1CN(C(=O)CC2(O)CCCCC2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1 257298661 RMULIXXPWDWJDK-REWPJTCUSA-N 477.045 4.424 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3cccc(-c4cnn(C)c4)n3)C2)n1 257303614 SHYAGQDXYWFMEI-HXUWFJFHSA-N 467.577 4.025 0 40 JIAB CCc1nccn1-c1cccc([C@@H]2CCCN2C(=O)CCNc2ncnc3ccc(C)cc23)n1 257337071 YRGMJPWUZFZAOV-QFIPXVFZSA-N 455.566 4.247 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)c2ccccc2C1=O 408643011 QNALVZBAKIBXSG-QUCCMNQESA-N 468.509 4.311 0 40 JIAB COc1ccc(NC(=O)COC(=O)CCC(=O)Nc2ccc(Oc3ccc(OC)cc3)cc2)cc1 408648222 WDLASJXRODAZHE-UHFFFAOYSA-N 478.501 4.397 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@@H](C)C=CC[C@H]5C4=O)c3)CC2=O)cc1Cl 408649208 ZORMZNHUPWIZEE-FOXXUHHKSA-N 492.959 4.309 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(N2C(=O)[C@H]3C[C@@H](C)CC[C@H]3C2=O)cc1 408669300 VRYCQXADYZXXOT-KYNGSXCRSA-N 484.936 4.070 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3cccn3-c3ccc(I)cc3)C2=O)cc1 409228834 FULYNPGRXSCRSJ-DEDYPNTBSA-N 483.309 4.483 0 40 JIAB Cc1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(I)c3O)C2=O)cc1 409230324 BYTSBBDUVJQKKR-VIZOYTHASA-N 468.678 4.052 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 409341900 CGEOAFWHSTXKNA-UHFFFAOYSA-N 457.987 4.229 0 40 JIAB C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O 514287820 CNBULOAGFXSZJG-DNZCZBGQSA-N 471.594 4.120 0 40 JIAB biogenic,in-vitro O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)N1CCc2c(ccc(Cl)c2Cl)C1 523887806 FEGQMIMJYOVOSL-HXUWFJFHSA-N 452.357 4.274 0 40 JIAB C[C@@H]1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)CC[C@@H]2Cc3ccccc3NC2=O)c1 614669153 IPPQPPXBOBXOED-IEBWSBKVSA-N 466.557 4.168 0 40 JIAB CCN1CCN(Cc2cccc(OC)c2OC)CCOc2ccccc2Oc2ncccc2C1=O 643571847 NYBBPBDLOJMEPI-UHFFFAOYSA-N 477.561 4.248 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(COc3cccc(C)c3C)n2Cc2ccco2)no1 902872 PSTGXPDYFULCHP-UHFFFAOYSA-N 453.524 4.142 0 40 JIAB Cc1nc2ccccc2c2c1C(=O)N(c1ccc(C(=O)OCC(=O)c3ccccc3)cc1)C2=O 1321780 SSMKSERRFYTKST-UHFFFAOYSA-N 450.450 4.384 0 40 JIAB O=C(NC1CCCCC1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1335888 JJVMNJNHGNZDAI-UHFFFAOYSA-N 453.564 4.405 0 40 JIAB COC(=O)c1cc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)cc(C(=O)OC)c1 2106705 ZKTCBFJYZVIJMF-LBPRGKRZSA-N 485.587 4.120 0 40 JIAB CC(=O)Nc1cccc(-c2nnc(SCC(=O)Nc3ccc4c5c(cccc35)CC4)n2C)c1 2203278 DMMVLMWMAMDKNQ-UHFFFAOYSA-N 457.559 4.423 0 40 JIAB CCC[C@@H](CNC(=O)COC(=O)c1nn(C)c(=O)c2ccccc12)c1ccc(Cl)cc1Cl 2644866 DJTQKVGHUGIIGR-AWEZNQCLSA-N 476.360 4.097 0 40 JIAB CSc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1 2680759 SHULXDXZAJGYSK-MGSPXPDISA-N 492.666 4.465 0 40 JIAB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 2713021 UXPWKBDRLLVXPG-IVNHJSRESA-N 465.578 4.182 0 40 JIAB O=C(OC[C@H]1[C@H](COC(=O)c2cccnc2Cl)C1(Cl)Cl)c1cccnc1Cl 3191014 ILWHVXKBHPANOU-RYUDHWBXSA-N 450.105 4.217 0 40 JIAB COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)[C@@]2(C)CC2(Cl)Cl)cc1 3309622 SMHKQXIBPKFVAX-HXUWFJFHSA-N 451.306 4.013 0 40 JIAB O=C(c1nn2c(c1Cl)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 4199829 GPLHYXPUZDDDEK-OWCLPIDISA-N 453.896 4.117 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1 6409898 OYUOSKHJKQDLII-SQHAQQRYSA-N 498.631 4.046 0 40 JIAB Cc1ccc(NC(=O)CSCC(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 8824791 VUDPLKQJBWFODZ-UHFFFAOYSA-N 470.469 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1 8839843 ARBWHKBGBNEZPJ-QHCPKHFHSA-N 476.558 4.030 0 40 JIAB CCOc1cc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2Cc2cccnc2)ccc1O 8845722 BVPCWGHWNIGWDR-RUZDIDTESA-N 456.502 4.335 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCc1ccccc1F 8846479 WEPGYUOFVPFBSM-XKZIYDEJSA-N 462.502 4.192 0 40 JIAB C[C@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 8924071 TVTJTZFMMNJAMN-AUSIDOKSSA-N 471.509 4.241 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1 9440523 HDEGOFNUAKIEPS-UHFFFAOYSA-N 497.375 4.423 0 40 JIAB CCn1c(COC(=O)C2c3ccccc3Oc3ccccc32)nc2cc(S(=O)(=O)N(C)C)ccc21 9467987 UVPUWHVTRXAFNH-UHFFFAOYSA-N 491.569 4.288 0 40 JIAB CC(C)N(c1ccccc1)c1ccc(NC(=O)CSc2nnc(C(F)(F)F)n2N)cc1 9540415 KURHVGGKKCQHMK-UHFFFAOYSA-N 450.490 4.288 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)CSc1nnnn1C1CCCC1)CC2 9593554 PSVYIFIAYKWGJB-XMMPIXPASA-N 479.606 4.072 0 40 JIAB Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9594410 TWAKLAXJJAWFNA-XMMPIXPASA-N 467.525 4.443 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)Nc1ccc(N2CCOCC2)cc1 9780342 SLLBCQGSZNBXGV-UHFFFAOYSA-N 499.040 4.088 0 40 JIAB CN1C(=O)C(=C(Nc2ccccc2)SCC(=O)Nc2cc(Cl)cc(Cl)c2)C(=O)N(C)C1=O 9973655 DMWJUILINMEKEM-UHFFFAOYSA-N 493.372 4.039 0 40 JIAB CCc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300615 VPYOTBKUMLSABM-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB O=C(CS(=O)(=O)Cc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1 10619836 FFSJKZNNMDLRBN-UHFFFAOYSA-N 473.526 4.118 0 40 JIAB O=C(CSc1nnc(N2CCCCC2)n1C[C@@H]1CCCO1)Nc1ccc(C(F)(F)F)cc1 11430993 FDDMPOQWYGMXGY-KRWDZBQOSA-N 469.533 4.197 0 40 JIAB Cc1ccc(-n2nnc3c(N4CCN(C(=O)Cc5ccc(-c6ccccc6)cc5)CC4)ncnc32)cc1 12310224 PNGSATSWDOWDJB-UHFFFAOYSA-N 489.583 4.077 0 40 JIAB COc1cc(C(=O)N(CCN(C)C)c2nc3c(OC)ccc(Cl)c3s2)cc(OC)c1OC 12345193 MKBWUQGBASGAJQ-UHFFFAOYSA-N 479.986 4.193 0 40 JIAB Cc1cccc(N2C(=O)c3ccccc3N[C@H]2c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c1 12532974 FTRSHOMZGGURHG-HTAPYJJXSA-N 470.982 4.284 0 40 JIAB CC(=O)Nc1ccc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)cc1 12711969 MEGURMTZOJUMBI-UHFFFAOYSA-N 456.616 4.207 0 40 JIAB Nc1c(N(CCC2=CCCCC2)C(=O)c2ccc(Cl)cc2F)c(=O)[nH]c(=O)n1Cc1ccccc1 12748031 VHQFOUMLJNWBHM-UHFFFAOYSA-N 496.970 4.497 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCc1ccc(-c2nc3ccccc3s2)o1 12797182 YTOYULGTUSHOCZ-UHFFFAOYSA-N 455.561 4.045 0 40 JIAB CC(C)c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)cc1 12799557 HZORXVBEOUCYHG-UHFFFAOYSA-N 459.593 4.173 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12806266 IQYQFULHIZJRRC-UHFFFAOYSA-N 459.575 4.299 0 40 JIAB O=C(CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCC1CCCCC1 13063276 ANEZEIDYZJHNGD-UHFFFAOYSA-N 459.395 4.474 0 40 JIAB Cc1ccc(C)c(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)c1 13137233 OMTUEAYIYNGIAY-UHFFFAOYSA-N 486.512 4.047 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2ccccc2cc1OC 13163309 CEAWHWQFUCKKPG-UHFFFAOYSA-N 454.548 4.284 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)c(C)c1 13555444 FDXBSOLWAXWZOB-AVRDEDQJSA-N 451.567 4.109 0 40 JIAB O=C(c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1)N1CCN(Cc2ccccc2)CC1 13725429 OGFOBVTUAMFLEU-UHFFFAOYSA-N 492.626 4.055 0 40 JIAB COc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)cc1S(=O)(=O)N(C)Cc1ccccc1 14021804 KFOISCKPHBCRJH-IRLDBZIGSA-N 456.608 4.168 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1-c1ncc(-c2ccccc2)o1 14242412 FYVFOIBRWAEWRK-UHFFFAOYSA-N 489.553 4.282 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccccc1Oc1ccccc1)c1ccc2c(c1)OCCO2 14396685 QGZWIDFUMAQKEC-UHFFFAOYSA-N 468.531 4.045 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(F)cc3)cc2)cc1 14396750 XOECBCJMNBJHIT-INIZCTEOSA-N 458.511 4.431 0 40 JIAB CCC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3cccc(C(F)(F)F)c3)co2)s1 16047786 APPBMPVRAZFBIR-UHFFFAOYSA-N 485.465 4.370 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(CC)S(=O)(=O)c2ccc(Br)cc2)cc1 16639008 NTHPAWWOTVOQLA-UHFFFAOYSA-N 497.411 4.055 0 40 JIAB CC(C)COc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1 16749960 KOMDZYSPWJQUQA-KRWDZBQOSA-N 453.963 4.343 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2ccsc2-c2nc(-c3ccc(OC)cc3OC)no2)cc1 16846528 RRJKCUVXUNUEDU-UHFFFAOYSA-N 487.559 4.316 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@H]1c1ccc(F)cc1 17243911 MJPSMGLVDHJLFZ-QFIPXVFZSA-N 456.481 4.415 0 40 JIAB COc1ccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)cc1S(=O)(=O)N1CCCCCC1 18255362 HZAHPKOXHJKNAX-NRFANRHFSA-N 482.606 4.114 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccc(O)c(OCC)c1 19820104 KNWSSGFUMVAOHS-LOSJGSFVSA-N 485.540 4.456 0 40 JIAB CCc1nn2c(nnc3c(=O)n(-c4ccc(NC(C)=O)cc4)ccc32)c1-c1ccc(Cl)cc1 19821570 NMNOKFVHMNEYLA-UHFFFAOYSA-N 458.909 4.270 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Cl)cc2)cc1 19930941 WRPCFFDVNRAAGK-SBUREZEXSA-N 472.994 4.116 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccc(Cl)cc3)cc2)cc1 20020333 GIAQXIMQHCTAHH-INIZCTEOSA-N 474.966 4.406 0 40 JIAB COc1ccc2ncc(S(=O)(=O)c3ccccc3)c(N3CCN(c4ccccc4)CC3)c2c1 20382024 VVUGUCNNBSFPHH-UHFFFAOYSA-N 459.571 4.403 0 40 JIAB aggregator Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCN(Cc4ccccc4)CC3)c2)cc1 20491353 VSGNODVXLFGYSQ-UHFFFAOYSA-N 484.021 4.407 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc(N4CCCC4=O)cc3)c2)CC1 20492595 FKLHEZFPUMFKMH-UHFFFAOYSA-N 475.998 4.140 0 40 JIAB Cc1ccc([C@H](NC(=O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)C2CC2)cc1 21650978 PSNUCLYAFMHQAV-VWLOTQADSA-N 453.542 4.058 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)c1ccc2c(O)nc3c(-c4ccccc4F)nnn3c2c1 21867374 QXCLZFJAYWQGNG-UHFFFAOYSA-N 461.884 4.415 0 40 JIAB Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)CC2)cc1 22712793 LQFXSQHDEMCBPY-UHFFFAOYSA-N 476.577 4.223 0 40 JIAB Cc1cc(C(=O)COC(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)c(C)n1C1CC1 22723328 KGJWFBMNGWYLLZ-UHFFFAOYSA-N 472.588 4.020 0 40 JIAB CCNc1nn(CC(=O)Nc2cccc(Cl)c2)c(N)c1-c1nc(-c2ccccc2C)no1 23125408 WFMAQGXTKPAKNI-UHFFFAOYSA-N 451.918 4.215 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nc3cc(-c4ccccc4)sc3c(=O)n2C)cc1 23127047 OFFLVIXDQWBCQA-UHFFFAOYSA-N 465.556 4.179 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1cccc(C(F)(F)F)c1 23826011 HFZSDGWFFBGPAZ-UHFFFAOYSA-N 458.278 4.285 0 40 JIAB O=C1NC(Cc2ccccc2)(Cc2ccccc2)C(=O)N1CN1CCN(c2ccccc2Cl)CC1 23955692 RXCGVAZOTISKAF-UHFFFAOYSA-N 489.019 4.196 0 40 JIAB C[C@H](Sc1nnc(-c2ccccc2Cl)n1Cc1ccccc1)c1nc(N)nc(N(C)C)n1 24886986 HKOAIXKNIVSLST-AWEZNQCLSA-N 467.002 4.333 0 40 JIAB COc1ccc(-c2ccnc3nc(N4CCC(Cc5ccccc5)CC4)[nH]c(=O)c23)cc1OC 30907123 ULRYEIFHBDCFLW-UHFFFAOYSA-N 456.546 4.461 0 40 JIAB CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccc3ccccc23)CC1 32126535 SLZJVFJRXFEISF-UHFFFAOYSA-N 460.603 4.271 0 40 JIAB O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCN1CCN(c2ccc(C(F)(F)F)cn2)CC1 32809971 TVJADBFUJKALIN-QHHAFSJGSA-N 473.326 4.359 0 40 JIAB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@H](C)CC 33536421 OWYBBNHTOFZAAZ-FPXKJXHESA-N 482.533 4.464 0 40 JIAB CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(O)n1)C(=O)Nc1ccc(C)cc1C 35377920 LRIOKUYORKZGMN-IBGZPJMESA-N 451.552 4.329 0 40 JIAB Cc1cc(NC(=O)CCc2nnc3n(CC(C)C)c(=O)c4sccc4n23)ccc1Br 35528602 XVXNKJLOMRZMEH-UHFFFAOYSA-N 488.411 4.404 0 40 JIAB CCOc1ccccc1CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 38772545 DFDSMKRRCHOACG-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)NC3CCCCC3)c12 39556381 FTPMRSGGWYQFJY-STZFKDTASA-N 452.624 4.072 0 40 JIAB CSc1nnc(CCCNC(=O)c2cc(C(C)C)nc3c2c(C)nn3C)n1C1CCCC1 40042649 IXPBBPAOXQYMAR-UHFFFAOYSA-N 455.632 4.191 0 40 JIAB CCN(CC)C(=O)COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(SC)cc3)C2)cc1Cl 40074337 VOOUEFFBWVLFFA-MRXNPFEDSA-N 490.025 4.301 0 40 JIAB CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc(Nc3nc4ccccc4s3)c2)cc1 40156330 DKPJXSKDRZJYHZ-UHFFFAOYSA-N 459.574 4.244 0 40 JIAB Cc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)c1 40399440 ZFKRANOFWHOTBQ-HNNXBMFYSA-N 458.305 4.193 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400214 IFFRZLVAQXCWRF-MRXNPFEDSA-N 471.439 4.159 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1cc(-c2ccc(Cl)cc2)nn1[C@@H]1CCS(=O)(=O)C1 41024805 MPVRJXBSOKIIGF-QGZVFWFLSA-N 480.373 4.234 0 40 JIAB CC[C@@H](Sc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12)C(=O)Nc1ccc(C)c(Cl)c1 46047603 BPWQNWGUOUSJSP-LJQANCHMSA-N 483.981 4.360 0 40 JIAB Cc1cc(C)c(NC(=O)Cn2c(=O)n(Cc3ccc(C)c(C)c3)c(=O)c3sccc32)c(C)c1 57426993 JTZKWSXHFSTRTN-UHFFFAOYSA-N 461.587 4.454 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3sccc32)cc1Cl 57491119 PNACJNKOBVTZKE-UHFFFAOYSA-N 469.950 4.131 0 40 JIAB Cc1cc(C)cc(-n2nc(C)cc2NC(=O)CCNC(=O)c2ccc(Br)cc2)c1 58113360 LZSKLDXGNQGSJL-UHFFFAOYSA-N 455.356 4.319 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)NCCc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c21 64817177 WTJZTJSRDMXKTQ-UHFFFAOYSA-N 496.036 4.074 0 40 JIAB CC(C)c1nnc2c(=O)n(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)c3ccccc3n12 64871727 QVLPARZZJXMCGN-UHFFFAOYSA-N 463.847 4.479 0 40 JIAB CCc1cccc(C)c1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C)cc2O1 64986431 OHSHBLFSPSRREJ-XMMPIXPASA-N 480.586 4.469 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O 96476098 RUVBFUCBRVLHKA-SMEDBKPVSA-N 468.531 4.000 0 40 JIAB COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cc1 108111387 PJTRSEQKZWAFEV-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc2)cc1OC 113936178 UYDQTQKNGHYFBG-UHFFFAOYSA-N 498.601 4.246 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(Cl)cc1 222541307 PVXDUIOKJOUTEA-HSZRJFAPSA-N 454.929 4.244 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(C(C)(C)C)cc1Br 222858993 QFQYIUMFWWOWMS-INIZCTEOSA-N 491.426 4.297 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223037586 VVOFKZPWDWSYPY-OAQYLSRUSA-N 479.440 4.361 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccccc1F 223317656 OYPZGICYRBOPJL-UHFFFAOYSA-N 468.963 4.183 0 40 JIAB C[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224630638 GEBPLDBMZNSKFH-INIZCTEOSA-N 484.449 4.060 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1 224644250 NZVIERJEUHGSIJ-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(C)n2-c2cccnc2)cc1 225210568 BWVRYHIKIIRKAF-IZZNHLLZSA-N 498.612 4.338 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)ccc21 225729916 WDWQHWIJBMNNRK-UHFFFAOYSA-N 454.957 4.104 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242547841 KVMGRNUONWAVAG-DBXWQHBBSA-N 471.406 4.155 0 40 JIAB COCCOc1cc(CN(CCOC)C[C@@H](O)Cn2c3ccccc3c3ccccc32)ccc1OC 257222017 DROFEBGLNNSBJV-HSZRJFAPSA-N 492.616 4.338 0 40 JIAB O=C(NC[C@@]1(c2ccccc2)CC[C@@H]2O[C@H](c3ccccc3)C[C@H](O)[C@H]2CC1)c1cncnc1 257251367 JQLPPJQCXYSNCL-VETGFMSWSA-N 457.574 4.226 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1ccc(Br)cc1 408659504 SPXXQIRJCKRIEV-INIZCTEOSA-N 467.319 4.137 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5Cl)C4)c3)C(=O)[C@H]2C1 408673841 XUCKSURRDXMULZ-YKCBXCCJSA-N 480.948 4.224 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(F)c3)c(C)c2)cc1 408675077 QSSNNXUMOHESOC-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C2=C(N=3)c3ccccc3CC2)cc1O 408846218 XWEUMVCNSKALPZ-KMBIYUNPSA-N 484.552 4.172 0 40 JIAB CCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409197227 ZGTKFYZSYMRLOO-BKUYFWCQSA-N 468.531 4.312 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)Nc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)cc1 409335252 KOXSPTRLWYIWQU-HSZRJFAPSA-N 476.554 4.458 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C 409356224 GAOLRJYWKQCSCX-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CC(=O)Nc3cccc4ncccc34)[C@@H]21 604406049 ZFWKYWUDRUCFQR-AREMUKBSSA-N 494.507 4.006 0 40 JIAB biogenic COCC(=O)N1CCCCCCCCN(C(=O)c2cc(C)nc(N3CCCC3)n2)Cc2ccccc21 618016746 ASXZKPGLGXFEIX-UHFFFAOYSA-N 493.652 4.361 0 40 JIAB Cc1cc(C)nc(Nc2cc(C)nc([C@H]3CCCCN3CC(=O)N3CCc4ccccc43)n2)n1 1615189454 QAFYNJVZSFISPU-JOCHJYFZSA-N 457.582 4.052 0 40 JIAB COc1ccc(CCN(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCC2)c2cccs2)cc1 800192 BFOLEZZAZPZTPO-IBGZPJMESA-N 454.514 4.490 0 40 JIAB Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCCC3)c(=O)[nH]c12 926315 YXPMJPHFMDAGGI-UHFFFAOYSA-N 486.576 4.259 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccccc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1 926624 RCHBHHCHJZVGDR-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB COc1cccc([C@@H]2C3=C(N=c4s/c(=C\c5ccc(C)o5)c(=O)n42)c2ccccc2CC3)c1OC 1411794 SDFRUNAVCGPPJN-GJFKPFFXSA-N 484.577 4.237 0 40 JIAB COc1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N(Cc3ccccn3)C2=S)cc1Cl 1442544 AWXINCKPUQTZDM-HXUWFJFHSA-N 498.967 4.414 0 40 JIAB COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(O)cc4)c3n2)cc(OC)c1OC 1517186 MTPBRTHGAJGUIN-UHFFFAOYSA-N 488.422 4.399 0 40 JIAB O=C(c1cccc(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1)N1CCc2ccccc2C1 1954064 PGAXNHHFCBUTRU-UHFFFAOYSA-N 463.965 4.449 0 40 JIAB CCCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CCC)NS(=O)(=O)c3ccc(C)cc3)ccc12 2147627 RDOXSHPSXVWZJD-NRFANRHFSA-N 471.575 4.415 0 40 JIAB biogenic CCCOc1ccc(-c2nc3s/c(=C\c4ccc(OCC(C)C)c(OC)c4)c(=O)n3n2)cc1 2261391 YDVOIGBPBDHBCS-HMAPJEAMSA-N 465.575 4.198 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)N(c2ccccc2)S(=O)(=O)c2ccccc21 2705787 KWVPJMLESRLDKQ-UHFFFAOYSA-N 471.922 4.123 0 40 JIAB O=C(OCC(=O)N1CCc2ccccc2C1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 3170496 ZQERGBHNUJFMQV-UHFFFAOYSA-N 455.489 4.420 0 40 JIAB O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 3260686 UVWAHZNGBFFLIH-NRFANRHFSA-N 494.466 4.479 0 40 JIAB CC(C)N(C(=O)COC(=O)c1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1ccccc1 3292350 IAVIAQZLKWNFJT-UHFFFAOYSA-N 466.559 4.110 0 40 JIAB COc1ccc(CNC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 3347273 OQUJMHJATYICMO-UHFFFAOYSA-N 465.600 4.481 0 40 JIAB O=C(CSc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2 3348020 SPBKBRMLPCOAAE-QFIPXVFZSA-N 488.525 4.239 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)NCc2cccs2)nc2ccccc2c1=O 3492435 ZEMUBJWAIBJSSZ-UHFFFAOYSA-N 451.573 4.173 0 40 JIAB COc1ccc(CNC(=O)Cn2c(=O)nc(-c3ccccc3F)c3cc(Cl)ccc32)cc1 8609174 COAKOZFVIKTNBP-UHFFFAOYSA-N 451.885 4.181 0 40 JIAB Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4cncc4C)nn23)cc1F 8609677 FTQOXIPFLUHJOM-UHFFFAOYSA-N 475.553 4.203 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccc2c(c1)OC1(CCCCC1)O2 8880913 MUEXEYCFZBAWOB-UHFFFAOYSA-N 493.560 4.136 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(OC(=O)c2cccs2)cc1 8927333 ZZYBOMWDSLBYJY-MRXNPFEDSA-N 483.929 4.400 0 40 JIAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cc2c(cc1Br)OCO2 8935117 UIIHHNYGRNZOPT-ACAGNQJTSA-N 451.070 4.285 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)NC(c3ccccc3)c3ccccc3)cc2)C[C@H](C)O1 8988482 YBVQLLXOECECHF-PMACEKPBSA-N 464.587 4.004 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1 9218201 VVQGMZFXIDLCPH-QFIPXVFZSA-N 470.558 4.345 0 40 JIAB COc1cc(OC)cc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 9223694 MJOYWRJBBDLPJQ-LOSJGSFVSA-N 482.540 4.081 0 40 JIAB COc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2)cc1Br 9237805 IWHWYIHTAXRXDM-ZWKOTPCHSA-N 474.384 4.064 0 40 JIAB C[C@H](Cc1cccs1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O 9314980 LGNZKSHRGBLOBD-BCHFMIIMSA-N 461.587 4.175 0 40 JIAB COc1cc(-c2cc(O)c3c(C)oc(C)c3c(=O)c2)cc(I)c1OC 9345650 NCSPVSNSIVUBRV-UHFFFAOYSA-N 452.244 4.404 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3ccc(OC)cc3)scc12 9381394 QSSUXPPDRNNSPR-UHFFFAOYSA-N 463.515 4.193 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC[C@@H]2C)c1 9467771 DZWYSQJWUJOQFS-HNNXBMFYSA-N 466.987 4.481 0 40 JIAB O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 9518567 XHLLYDMBCGSMEQ-UHFFFAOYSA-N 470.860 4.403 0 40 JIAB Cc1ccc(-c2n[nH]c(SCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cncn3)n2)cc1 9547199 WVJVKCLWDVCMSZ-UHFFFAOYSA-N 459.457 4.110 0 40 JIAB CCCCc1ccc(-n2c(SCC(=O)N3CCC(C(N)=O)CC3)nnc2-c2ccc(C)cc2)cc1 9697391 UFUPLZFYASMJGL-UHFFFAOYSA-N 491.661 4.401 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 9744232 FXBALQYDQSRMCQ-MDWZMJQESA-N 453.521 4.435 0 40 JIAB O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 9782580 LOISSOQVJNSWNA-UHFFFAOYSA-N 495.988 4.471 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)Oc1ccccc1Cc1ccccc1 9882790 SKYUUHJSOJTCTL-IBGZPJMESA-N 452.576 4.242 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1 9955924 JPHFLOSUVNMVJV-UHFFFAOYSA-N 452.458 4.109 0 40 JIAB Cc1cc(C)c(NC(=O)CSC(Nc2ccc(C)c(C)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)c1 9974213 ABNMVIGSLXJHTK-UHFFFAOYSA-N 494.617 4.275 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(Cl)ccc3C)C2)cc1Cl 9974670 VIMMGFYHGNGHRV-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 10112226 KYFFSKGYESRYEX-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB C[C@@H](OC(=O)c1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1ccc2ccccc2c1 10603018 PEINZFLPGJVDFI-QGZVFWFLSA-N 478.526 4.095 0 40 JIAB CCOc1cc2c(cc1NC(=O)COc1cccc(I)c1)O[C@H](C)C2 10856210 NVMCQRVPYFXJIG-GFCCVEGCSA-N 453.276 4.031 0 40 JIAB COc1ccc(C)cc1-n1c(SCCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O 11412092 WYDJSTURRPAHPL-UHFFFAOYSA-N 450.520 4.120 0 40 JIAB CC1CCN(C(=O)[C@@H](C)OC(=O)c2ccccc2S[C@H](C)C(=O)N2CCC(C)CC2)CC1 11526215 RCOZXFQVXSOFRS-WOJBJXKFSA-N 460.640 4.230 0 40 JIAB CCC[C@@H]1Oc2ccccc2C(=O)N(CC(=O)c2cc(Br)c(OC)cc2OCC)C1=O 11615311 HGMYPBCSVQDYSO-IBGZPJMESA-N 490.350 4.269 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2 12130488 RUJXKEUDZAVXSJ-UHFFFAOYSA-N 474.348 4.036 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2ccc(Cl)cc2)C2=NCCCN12)Nc1ccccc1 12322139 PEFCDCUECQHWOP-UHFFFAOYSA-N 450.955 4.351 0 40 JIAB CCCNC(=S)N(Cc1ccc(Cl)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 12474491 KSZIHACYJXXDHS-UHFFFAOYSA-N 459.999 4.485 0 40 JIAB CN(Cn1nc(-c2ccc(Cl)cc2Cl)n(-c2ccccc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12536961 DUXPYZSXZUSETP-MRXNPFEDSA-N 483.446 4.453 0 40 JIAB O=C(CSc1nnc(N2CCOCC2)n1Cc1ccccc1)Nc1ccccc1Cc1ccccc1 12761681 QUERIGJJBVVPNR-UHFFFAOYSA-N 499.640 4.485 0 40 JIAB O=C(O[C@H](c1cc(F)cc(F)c1)C(F)(F)F)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 12915499 LBJYNFLCODBXOC-GOSISDBHSA-N 481.414 4.351 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)CCn1c(=O)oc2cc(Cl)ccc21 12993340 NJOWNHQHRLVVAY-UHFFFAOYSA-N 456.713 4.042 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCC[C@@H](C)C3)cc2c1 13023213 CARXPPPRFAEQTJ-KBMIEXCESA-N 456.594 4.141 0 40 JIAB c1ccc(CCn2nnnc2[C@@H](c2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13496300 COOLTDFMEXBNQE-RUZDIDTESA-N 481.629 4.437 0 40 JIAB COc1cc(NC(=O)C2CCCC2)c(C(=O)OCc2cc(F)cc3c2OCOC3)cc1OC 14678286 UNJQDRCBZFXJAQ-UHFFFAOYSA-N 459.470 4.195 0 40 JIAB O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1ccccc1I 16449278 POZXEJBEDPVROG-UHFFFAOYSA-N 495.125 4.423 0 40 JIAB O=C1[C@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccco3)[C@H]2C(=O)N1c1ccc(Br)cc1 16711907 DRSNLTDTARXFPZ-VMJJMDEVSA-N 489.372 4.253 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)c1 19856829 BRFGJQGLQPHRIH-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)c1ccc(Br)cc1 19931080 JIHDWRBBHOTLJF-JTSKRJEESA-N 487.419 4.216 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cc(F)ccc1F 20022485 CRDXPCRMUXTVGQ-UHFFFAOYSA-N 450.438 4.231 0 40 JIAB CC(C)OCCCNC(=O)c1ccc2c(c1)C[C@@H](C)N2S(=O)(=O)c1ccc(Cl)cc1 20448733 KTNCDYBFAOXGJJ-MRXNPFEDSA-N 450.988 4.025 0 40 JIAB COCCn1cc(C(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C)c2ccccc21 21723219 AWGLUPNRDFDUEN-UHFFFAOYSA-N 478.574 4.220 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H]2CCCc3ccccc32)c2ccccc2OC)cc1 22362906 KGIFXZZTLKKDTP-HSZRJFAPSA-N 480.586 4.093 0 40 JIAB COc1cccc(C(=O)N(CCCN2CCOCC2)c2nc3c(Cl)cccc3s2)c1OC 22997421 SDHFKWYWPKGEAL-UHFFFAOYSA-N 475.998 4.336 0 40 JIAB CCc1ccccc1NC(=O)Cn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O 23109114 WUXZMGVIJWJPQO-UHFFFAOYSA-N 463.563 4.304 0 40 JIAB Cn1c(SCC(=O)N2CCN(c3ccccc3F)CC2)nc2cc(-c3ccccc3)sc2c1=O 23127013 RJCWTRQRQMPFNC-UHFFFAOYSA-N 494.617 4.242 0 40 JIAB O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)N1CCN(Cc2ccccc2)CC1 23968798 MJEXLCQNUCPBOJ-UHFFFAOYSA-N 472.618 4.198 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C[C@H]2COc3ccccc3O2)c(OC)c1 24654944 AXNFHCZWNXLVBN-NRFANRHFSA-N 485.540 4.469 0 40 JIAB C[C@H]1c2cc3c(cc2C2(CCCC2)CN1Cc1nc(CNC(=O)c2ccccc2)no1)OCCO3 24983323 RVQKKUYTHSUGHC-SFHVURJKSA-N 474.561 4.159 0 40 JIAB O=S1(=O)C[C@H]2N=C(SCc3ccccc3F)N(c3ccc(Br)cc3F)[C@H]2C1 32641125 NXJZPKABVWILJH-WBVHZDCISA-N 473.364 4.002 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)o1 33660106 XFCNZEMVGHMQTR-NDENLUEZSA-N 466.877 4.392 0 40 JIAB COc1ccc(NC(=O)CCc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1OC 33772783 SAZPCOLSVKHQNX-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB Cc1cccc(N(CC(=O)NCc2ccc3c(c2)OCO3)C(=O)Cn2c(C)nc3ccccc32)c1C 35312488 CAQXLLVOORIGKU-UHFFFAOYSA-N 484.556 4.040 0 40 JIAB CCCOC(=O)C(/C=C/c1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1)C(=O)OCCC 35586049 VZCOBTUSNKUSDY-VGOFMYFVSA-N 454.475 4.140 0 40 JIAB Cc1[nH]c2ccc(C(=O)N3CCC[C@@H](NC(=O)[C@H]4CCCN(C(=O)OC(C)(C)C)C4)C3)cc2c1C 40148942 ZWSUIHFRZACNLT-LEWJYISDSA-N 482.625 4.153 0 40 JIAB COCc1nn2c(ncc3c(=O)n([C@H](Cc4ccccc4)C(=O)O)ccc32)c1-c1ccc(Cl)cc1 40397823 OVRPRIYUZYFKCH-JOCHJYFZSA-N 488.931 4.379 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCc1ccc(CN2CCCC2)cc1)c1cc(Cl)ccc1Cl 44872200 AKEHDTSLGPSPBC-UHFFFAOYSA-N 498.476 4.452 0 40 JIAB CCOc1ccccc1C(=O)[C@@H]1[C@H]2CCCN2[C@@]2(C(=O)Nc3ccccc32)[C@]12C(=O)Nc1ccccc12 61958051 NXEUHYNOOZVOSO-YXUAIILISA-N 493.563 4.100 0 40 JIAB O=S(=O)(NC[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)ccc1Br 62621010 TYEIDDQFORDMNC-GFCCVEGCSA-N 492.208 4.156 0 40 JIAB O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCC(Cc2ccccc2)CC1 67262378 UZQDHVDPVVDARM-UHFFFAOYSA-N 458.537 4.174 0 40 JIAB Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)cc3F)c2=O)cc1C 67695002 OVWIUEHBYWOLLG-UHFFFAOYSA-N 471.941 4.321 0 40 JIAB Cc1cc(=O)c(C(=O)NCc2ccc(NC(=O)NC(C)C)cc2)nn1-c1cccc(C(F)(F)F)c1 69605947 IKSBLFGIDNFLFL-UHFFFAOYSA-N 487.482 4.020 0 40 JIAB Cn1nc(-c2ccccc2)cc1C(=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1 77190978 SFCHRUWJPAETEL-UHFFFAOYSA-N 453.424 4.396 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)C(=O)c1ccc2c(c1)CCC2 89598295 RCPAMDLCUICCAW-IBGZPJMESA-N 489.593 4.351 0 40 JIAB Cc1nnnn1/C(=C/c1ccccc1)C(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2 96822861 PUYLUABBYBXHIY-KGENOOAVSA-N 459.531 4.046 0 40 JIAB C[C@H]1C[C@@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)C1 97993244 YXJPCDWYTDRVLD-LEWITINRSA-N 457.640 4.115 0 40 JIAB CN1C(=S)S[C@H](N2O[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@@H]2c2ccc(Cl)cc2)C1(C)C 100692034 QIRZFAXCHZGXTJ-WKRCXCSHSA-N 488.034 4.255 0 40 JIAB COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)cc1 100901938 QSLWCGBKRYOZIA-HOLKMYPKSA-N 490.606 4.123 0 40 JIAB COC(=O)c1cn(C(=O)[C@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c2ccccc12 222633135 KFNJEFRGQGNACZ-LBPRGKRZSA-N 469.346 4.230 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1 222867664 IJLLTJYIRROLPX-OAHLLOKOSA-N 479.440 4.436 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)COc1cc(C)c(Br)c(C)c1 223624574 GMGFJCQYMSBFCH-GOSISDBHSA-N 461.400 4.307 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)NC(C)(C)C)S(C)(=O)=O)c1 223800913 YHBTYIUUKLKBOC-UHFFFAOYSA-N 459.612 4.017 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)NCCOc2ccc(C)cc2C)cc1 223867010 POCXGMLHZHNBNF-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224028044 JBJAWGHOWSRRAJ-HSZRJFAPSA-N 468.594 4.123 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224123368 CXDNOSRPMXGIRV-HXUWFJFHSA-N 461.400 4.388 0 40 JIAB CCC1(CC)C[C@H](NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c2ccccc2O1 224160459 FOZCTLGNMXBERK-IBGZPJMESA-N 468.978 4.444 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 224731663 RKLOVYNIQXMTPZ-MRXNPFEDSA-N 477.374 4.443 0 40 JIAB Cc1cccc(CN(C(=O)COc2ccc(Br)c(C)c2)[C@@H](C)C(=O)NC(C)C)c1 225508928 KVGHUULCHFGNSB-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccc(F)c(F)c1 225815382 VTVKBGLOEHUFDF-UHFFFAOYSA-N 498.602 4.294 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC(C)(C)Cc3ccccc3)Oc3ccc(C)cc32)cc1 225824020 CZEAEVNMIUUZLK-VWLOTQADSA-N 478.614 4.397 0 40 JIAB Cc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCc4ccccc4C3)n2)o1 225914851 DYPHBGPRPFRLTG-UHFFFAOYSA-N 462.623 4.418 0 40 JIAB CCCCCCOc1ccc(C=c2sc3nc(-c4ccc(OC)c(OC)c4)nn3c2=O)cc1OC 254396100 JIPWVQJPROLLDR-UHFFFAOYSA-N 495.601 4.351 0 40 JIAB COc1ccc(OC)c(CN(Cc2ccccc2)C(=O)COc2c(F)cccc2C(=O)O)c1 257244969 INNUOBISEIXWPK-UHFFFAOYSA-N 453.466 4.149 0 40 JIAB O=C(Cn1ncc2ccccc2c1=O)N1CCCC[C@@H]1c1ncc(Cc2ccccc2Cl)o1 257246782 IVVDVYHKTDJVLE-JOCHJYFZSA-N 462.937 4.383 0 40 JIAB Cc1cc(CN2CC[C@@H]3O[C@@H]4c5cccc(O)c5OC(C)(C)[C@H]4C[C@@H]3C2)cc(C(=O)O)c1O 257274017 NJFBJDHXLDWAHG-CTZMOBNVSA-N 453.535 4.244 0 40 JIAB Cc1cc(C)nc(NCCC(=O)N2CCCC[C@H]2c2nc(N(C)C)ncc2-c2ccc(F)cc2)n1 257312316 UNIPUFQRZYWLBL-QFIPXVFZSA-N 477.588 4.311 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc(C(F)(F)F)c1 408619037 HQYAWACHPYYNEC-UHFFFAOYSA-N 456.486 4.288 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCC3=CCCCC3)C2)cc1Cl 408624686 RDBPCEDBURBYPH-SFHVURJKSA-N 455.020 4.146 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408674485 ZSYAKTUEVKSFLO-FCEUIQTBSA-N 472.541 4.026 0 40 JIAB O=C(N[C@@H]1C(=O)N/[N+](=C\c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 409056886 FDCIBOIQUKNFHL-BZGJKYSBSA-O 457.312 4.149 0 40 JIAB Cc1nc(CSc2ccccc2C(=O)NCc2cccc(CN3CCC[C@@H](C(N)=O)C3)c2)cs1 518116716 RXUHOPGDXCVHAI-OAQYLSRUSA-N 494.686 4.371 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCC2(CCN(C(=O)c3cccc(N)n3)CC2)C(=O)N1 643580404 WYKQXPHAPJFCJI-QFIPXVFZSA-N 478.637 4.223 0 40 JIAB CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc3c(c2)OCO3)n2nc(-c3cccs3)nc2N1 645580 FLPCWLGIQJLLLE-HXUWFJFHSA-N 458.503 4.058 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)C(=S)NCC(C)C)cc12 878709 MJLARVMOGIFJPJ-UHFFFAOYSA-N 451.592 4.406 0 40 JIAB Cc1cccc(C(=O)N2CCC[C@H](c3nc(=O)c4nnn(Cc5ccc(C(C)(C)C)cc5)c4[nH]3)C2)c1 1334419 WAQRFWRDLOWDPJ-NRFANRHFSA-N 484.604 4.189 0 40 JIAB Cc1ccc(C(=O)c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)c3ccc(F)cc3c2=O)cc1 2687775 GMKVXUFMKDVYFC-UHFFFAOYSA-N 472.472 4.090 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 3224320 YDKVJJAUDIXXIU-XATQLNLPSA-N 495.539 4.476 0 40 JIAB O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CCN(S(=O)(=O)c2ccccc2)CC1 3422349 WQLQOSHQXACWHS-UHFFFAOYSA-N 492.623 4.009 0 40 JIAB CCCCCC(=O)Nc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)N(CC)CC 4237031 NAMFAYSADBHLNW-BTMGPYGNSA-N 493.714 4.336 0 40 JIAB biogenic,in-vitro CC[C@@H](C)NC(=O)c1c(N)n(-c2ccc(I)cc2)c2nc3ccccc3nc12 6150519 IJLKEBPPTYNJOD-GFCCVEGCSA-N 485.329 4.289 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)n(-c2ccccc2)n1 8710790 CLAFBEGXSFTXHH-UHFFFAOYSA-N 473.606 4.483 0 40 JIAB CCOC(=O)c1c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)sc2c1CCCC2 9010161 TVPPQVLYWJZFIQ-UHFFFAOYSA-N 456.593 4.243 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1 9332503 XZOQYBOBLJGTSZ-XPGKHFPBSA-N 464.521 4.402 0 40 JIAB O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N1CCN(c2nsc3ccccc23)CC1 9410109 MITCKLKTAUYSTL-UHFFFAOYSA-N 475.570 4.009 0 40 JIAB O=C(c1c[nH]c2ccccc12)[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)c1ccccc1 9417252 XMDWALIQRZEFHM-RUZDIDTESA-N 493.610 4.300 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CCc1nc2ccccc2n(CCc2ccccc2)c1=O 9501112 DVQZMAUJWQZQAA-UHFFFAOYSA-N 483.568 4.002 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)Nc4c(C)nn(-c5ccccc5)c4C)C3=O)ccc2c1 9516879 FEKRTHKLFMTYBD-NDEPHWFRSA-N 497.555 4.057 0 40 JIAB CCc1ccc(NC(=O)CS(=O)(=O)c2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1 9519797 LJPSLEPDKBEVJH-UHFFFAOYSA-N 481.618 4.019 0 40 JIAB Cc1ccc(CN(CCc2ccccc2)C(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)s1 9549595 ZVJMFYPTBPHSPR-AVRWGWEMSA-N 453.608 4.129 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c(C)c(C)sc21 9599082 CKBKESVRZJYUKN-UHFFFAOYSA-N 467.978 4.490 0 40 JIAB CN(C)CCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3 9604069 HNZSZLUCXZSHGI-UHFFFAOYSA-N 468.398 4.100 0 40 JIAB CCOC(=O)c1c(C)oc(NC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)c1C(=O)OCC 9700629 SQSOJNCUXMHQAL-UHFFFAOYSA-N 485.562 4.295 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(C)cc2)c1 9716618 XMZLWGKSNLZIKD-UHFFFAOYSA-N 460.577 4.020 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc(C(F)(F)F)cc2)c(C)c1 9806361 WERDHQUDYOYSLD-IBGZPJMESA-N 454.514 4.214 0 40 JIAB Cc1nn(Cc2ncc(-c3ccc(Cl)cc3)o2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9949218 IOGVWABIXVVGRJ-UHFFFAOYSA-N 460.943 4.270 0 40 JIAB Cc1csc2nc(CSc3nnc(-c4ccccc4)n3Cc3ccc4c(c3)OCO4)cc(=O)n12 9955690 DQLMJQYJRRDHIM-UHFFFAOYSA-N 489.582 4.392 0 40 JIAB CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(C(C)C)cc1 9969295 QIAOHGRWNPADPH-OAQYLSRUSA-N 494.972 4.248 0 40 JIAB O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12)c1ccccc1 9973893 FISMHZZNLSEUNA-DNQXCXABSA-N 483.476 4.314 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)C[C@H](C)N3S(=O)(=O)c2ccc(C)cc2)cc1 10327010 GUMDOHJXZWNRMT-KRWDZBQOSA-N 463.559 4.346 0 40 JIAB CCOCCCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 10333458 JFFKWIIZUKPWQQ-UHFFFAOYSA-N 459.395 4.116 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N[C@@H]3CCCC[C@H]3C)c12 11696219 AKJXTRFDYHQFRR-QGPMSJSTSA-N 472.636 4.136 0 40 JIAB O=C(Nc1cc(C2CC2)nn1-c1nc(-c2ccccc2)cc(=O)[nH]1)c1cc(-c2ccccc2)on1 12129130 WGIBSDNHDGDKEK-UHFFFAOYSA-N 464.485 4.407 0 40 JIAB CCc1sc2nc(SCC(=O)NC[C@@H]3CCCO3)n(Cc3ccc(C)cc3)c(=O)c2c1C 12566668 JFJIESZLHKQLBZ-SFHVURJKSA-N 471.648 4.073 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)c1 12585035 NWODUQSJOKEJOD-HSZRJFAPSA-N 466.559 4.482 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)CCC(C)C)nnc12 12633349 QMDMNWTYQWPJMB-SFHVURJKSA-N 493.633 4.134 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnnn3Cc3cccs3)[C@@H](c3ccco3)C2)cc1 12679898 XYZVJMDBPTTWCI-LJQANCHMSA-N 464.576 4.154 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnc2cc(-c3ccc(Cl)cc3)sc2c1=O 12741019 NMDBJKKEYVMONI-UHFFFAOYSA-N 481.961 4.208 0 40 JIAB CC(C)NS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H](c2ccccc2)C(C)C)c1 12807227 JOMFYNLFRBTFFP-LJQANCHMSA-N 453.402 4.263 0 40 JIAB CCOc1ccc(C(C)=O)cc1CN1CCN(S(=O)(=O)c2ccc([C@@H](C)CC)cc2)CC1 13038015 KCQOGLBVHDBFMV-IBGZPJMESA-N 458.624 4.308 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(C)cc2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13070184 ZKNXKOLVQQZBDA-UHFFFAOYSA-N 454.596 4.111 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1ccccc1)c1ccco1 13507811 ZVFTWCVMIWHECZ-SANMLTNESA-N 491.563 4.368 0 40 JIAB CC1CCN(CCCNC(=O)CN(c2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc2)CC1 13668272 KHOZWSCILISBNL-UHFFFAOYSA-N 498.476 4.427 0 40 JIAB CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(Br)cc3C=C[C@H]21 13681547 APKKJKFFSDBRPG-CIAFKFPVSA-N 479.374 4.317 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 13688467 OWGXGMXGVHGFOO-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB Cc1cc(C(=O)COC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c(C)n1Cc1ccco1 14014051 IRQAHKIPUZLGJE-DEOSSOPVSA-N 466.534 4.423 0 40 JIAB COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccccc3Sc3ccc(Cl)cc3)C2=O)cc1 14233304 VABVYTFVDNLUNJ-UHFFFAOYSA-N 495.944 4.434 0 40 JIAB Cc1sc(NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)nc1-c1ccc(F)c(F)c1 14910778 AOLPMOOZNHXMDJ-AWEZNQCLSA-N 471.485 4.160 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)c1 15132822 IVJHLDGOPQSIBE-QGZVFWFLSA-N 454.548 4.020 0 40 JIAB COc1cc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)C)cc(OC)c1OC 15274624 OQLBKIGXVIXIAX-QGOAFFKASA-N 490.556 4.383 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2cccc3c(S(=O)(=O)Nc4cc(C)cc(C)n4)cccc23)c1 15276819 POIXNGITVASQDG-UHFFFAOYSA-N 496.614 4.465 0 40 JIAB Cc1ccc(-c2csc(=S)n2CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc1 15982354 ODINCSGJJYHYPG-UHFFFAOYSA-N 461.634 4.452 0 40 JIAB O=C1N=C(O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1 17014999 ZYWYQBSDNBYBAI-YWEHKCAJSA-N 466.541 4.043 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)C(=O)CC(C)(C)C4)cc2)C1 17244838 NUSZKZZCOSBINN-HUUCEWRRSA-N 475.636 4.217 0 40 JIAB CCN(CC)Cc1ccccc1CNC(=O)[C@H](C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1 17642668 JQYUORHZSPODTD-KRWDZBQOSA-N 472.680 4.381 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 18044037 WZAPWOPSUNHVFW-NYRSABAFSA-N 489.410 4.418 0 40 JIAB CCOC(=O)C1=C(CSc2nnc(Nc3ccccc3C)s2)NC(=O)N[C@@H]1c1ccco1 18242901 STBGHOWDMOINAP-QGZVFWFLSA-N 471.564 4.147 0 40 JIAB Cc1ccc2cc(CN(CCCN3CCOCC3)C(=S)Nc3cccc(Cl)c3)c(=O)[nH]c2c1 19822629 SQZOKXCEENHZBT-UHFFFAOYSA-N 485.053 4.411 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1ccc(Cl)cc1 20017803 MXGHKSMZUSQKJW-AWEZNQCLSA-N 485.831 4.381 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2C)cc1 20022309 UFPXFMGKDGXLPT-GOSISDBHSA-N 454.548 4.061 0 40 JIAB CCOc1ccccc1N(CC(=O)N(C)Cc1ccccc1OC)S(=O)(=O)c1ccc(C)cc1 20457871 KKOKMSDZAFEYFR-UHFFFAOYSA-N 482.602 4.256 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1C 20573970 SKDIMASVUSHYIC-AREMUKBSSA-N 475.545 4.361 0 40 JIAB COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1 20766132 XFXSWQGLCCBXLU-UHFFFAOYSA-N 464.543 4.175 0 40 JIAB C[C@@H](Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)N1CCN(Cc2ccccc2)CC1 22185737 LQGXISKNVVDBOM-QGZVFWFLSA-N 471.627 4.114 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)cc1 22271411 HDCRNXSFCZVFPL-QFIPXVFZSA-N 458.967 4.267 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(F)cc2)Cc2ccccc2F)cc1 22535851 MXRCQDZGZJFUIH-SFHVURJKSA-N 458.530 4.342 0 40 JIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCC(C)CC3)c2)c1C 26119007 FLOLRNLBGKNDER-UHFFFAOYSA-N 476.620 4.176 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C(=O)N1CCCCCC1 26120152 FBJMIFBODWLOOT-UHFFFAOYSA-N 491.654 4.075 0 40 JIAB COc1ccc(Sc2cc3c(cc2NC(=O)COc2ccccc2C)n(C)c(=O)n3C)cc1 28049330 VIKRQNAOPFQUDG-UHFFFAOYSA-N 463.559 4.363 0 40 JIAB COc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(C)c(C)c2)n(C)c(=O)n3C)cc1 28049340 FZZRVDGVLSQMJT-UHFFFAOYSA-N 483.615 4.454 0 40 JIAB COc1ccc(N(CCC(=O)NCCc2ccccc2)S(=O)(=O)c2ccc(C)cc2C)cc1 32975797 KCPWFJPDUDCXNB-UHFFFAOYSA-N 466.603 4.256 0 40 JIAB O=C(COc1ccc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)cc1Cl)Nc1ccccc1 33654860 QQLWWFTZHYEUEP-WOJGMQOQSA-N 479.876 4.453 0 40 JIAB CCN(CC)C(=O)CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cc(C)ccc1OC 33657153 GOZPNPJVTCQOEH-UHFFFAOYSA-N 459.395 4.374 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)o1 33776537 NNPRNUZTSBASBY-VCHYOVAHSA-N 454.416 4.471 0 40 JIAB C[C@H]1CN(C(C)(C)CNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)C[C@@H](C)O1 40047013 VRPQNMHDIQJYJB-OKILXGFUSA-N 458.912 4.162 0 40 JIAB CC(C)Cn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1=O 40478634 ALCDFJYDBBCWTG-UHFFFAOYSA-N 453.848 4.130 0 40 JIAB CCn1c(CN[C@H](C)c2cccc3ccccc23)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 57296811 IHJDJPWJECFMCK-LJQANCHMSA-N 478.618 4.081 0 40 JIAB C[C@@H](Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)C(=O)Nc1ccc(N2CCOCC2)cc1 62734728 FDEYNIAXJGVNOV-XMMPIXPASA-N 499.659 4.285 0 40 JIAB Cc1ccc(S(=O)(=O)c2ccc(N3CCC(C(=O)OCc4cc(C)ccc4C)CC3)nn2)cc1 64775316 IZWFBRFJIWTAIN-UHFFFAOYSA-N 479.602 4.194 0 40 JIAB Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5c(C)cccc5Cl)nc34)n2)c1 67218863 DOWNMCCVWRKQLF-UHFFFAOYSA-N 474.908 4.122 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)c(F)c1 67318548 WPAHUVBJYGACEW-UHFFFAOYSA-N 455.449 4.200 0 40 JIAB COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(Br)c(C)c3)c2C)cc1Cl 71327226 VBRUZDKFYFZVKQ-UHFFFAOYSA-N 492.761 4.210 0 40 JIAB COc1cc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc2c1OCCO2 96114304 ZSZMOKPCYVEPRN-OFVILXPXSA-N 471.465 4.104 0 40 JIAB biogenic O=C(CN1C(=O)S/C(=C\c2ccc(C(=O)O)cc2)C1=O)Nc1ccc(Cl)c(Cl)c1 98086820 PMQUAOQVMVAXLU-CHHVJCJISA-N 451.287 4.367 0 40 JIAB Cc1ccc(C)c(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)cc3C)CC2=O)c1 139004538 OQIWEMVYNKEAEG-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB C[C@@H](C(=O)NCc1cccc2ccccc12)N(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 222882169 NJIJOJRZDSLMBC-HNNXBMFYSA-N 450.482 4.330 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(Br)c(C)c1 222921661 LWMDXLFZGNOCHX-OAHLLOKOSA-N 467.791 4.343 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3nnc(SC(C)C)s3)cc2)cc1 223224853 RTGHGHGWHQATII-UHFFFAOYSA-N 478.621 4.125 0 40 JIAB COC(=O)c1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2ccco2)cc1 223367932 YJZMNYSUUSNMMK-DHIUTWEWSA-N 458.543 4.425 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223739553 KXZFDAMKMDCPPU-DHIUTWEWSA-N 479.558 4.274 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224658138 KLXPESKGFACLEN-UHFFFAOYSA-N 452.576 4.078 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(OC)cc2)s1)N(c1cccc(Cl)c1)S(C)(=O)=O 224929346 LRIABRIKBWWGHQ-KRWDZBQOSA-N 480.999 4.050 0 40 JIAB COc1cccc(CN(C(=O)COc2ccccc2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)c1 225114778 NPFSGCUEBAGFHW-SANMLTNESA-N 460.574 4.239 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225196243 GCLPUKWDDPJKRP-DLBZAZTESA-N 462.974 4.068 0 40 JIAB O=C(CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)NCC1(c2ccccc2)CCOCC1 225336012 SGDKDBKKDVRXAC-UHFFFAOYSA-N 499.032 4.400 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccccc2OC)c2cccc(Cl)c2)cc1 225826716 PJTCILYEMIYEDX-KRWDZBQOSA-N 488.993 4.430 0 40 JIAB COc1ccc(CN(C)C)cc1CN1CCC[C@H](c2cc(N(C)C)nc(-c3cccnc3)n2)C1 257259833 LAGKFNOYVRIUNZ-QFIPXVFZSA-N 460.626 4.054 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1Oc1cccc(F)c1 257281347 OOTXUJYTVPYRNI-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB COc1ccccc1CNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408614324 AYBBWXSMJQICJF-SFHVURJKSA-N 477.948 4.270 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 408671908 YJENUAZXGNFEAJ-RTBURBONSA-N 499.361 4.233 0 40 JIAB O=C(c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1)N1CCN(Cc2ccccc2)CC1 408870463 FAGYMUYURDMZKR-MUUNZHRXSA-N 471.626 4.419 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2cc(Br)c(Br)o2)C1=O)Nc1ccccc1 408955060 VRPGAJUBCJFUOC-GHXNOFRVSA-N 486.141 4.480 0 40 JIAB COc1cc(C(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc(OC)c1OC 409055048 XUDAELCEZMBZRS-UHFFFAOYSA-N 481.376 4.188 0 40 JIAB CCOc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(C)cc3)[C@H]2c2ccc(Cl)cc2)cc1 409055106 JUDIJXJSLCPUSF-OCZZZQCFSA-O 462.957 4.063 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2OC)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 409059863 OWEYBMCDDSZAMP-JOCHJYFZSA-N 481.622 4.473 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccc(Cl)cc3)C(=O)N/[N+]2=C\c2ccc(C(C)C)cc2)cc1 409060605 VHLAEMKLROJIKR-MHJDAMONSA-O 476.984 4.488 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1 409109261 AQKDWDWNHWTPIQ-HXUWFJFHSA-N 479.602 4.357 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 409146876 LQDOMFBVXBZOJS-OAQYLSRUSA-N 495.605 4.163 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C1=O 409235335 ZRQOWEMOTSTDSS-OEAKJJBVSA-N 498.514 4.369 0 40 JIAB CCOc1cc(C)ccc1OCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409361756 DVMPWUSBLKYHBG-UHFFFAOYSA-N 469.592 4.442 0 40 JIAB CCc1cccc(C)c1NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)c(Cl)c2)CC1 409366484 SPHDTSSUTLDNKT-UHFFFAOYSA-N 450.988 4.259 0 40 JIAB COc1cc(CN2CCC(O)(COc3ccc(C)cc3)CC2)ccc1OCCCn1cc(C)cn1 585275094 WFTYNQOHADGSCJ-UHFFFAOYSA-N 479.621 4.384 0 40 JIAB O=C1CN(Cc2cccc(C(F)(F)F)c2)Cc2cc(CCCO)ccc2OCCCCCN1 643579505 CIGGPLVHFLYDKE-UHFFFAOYSA-N 464.528 4.311 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccc(C)cc3)cc2c1 879399 FETZUPGWXZRZAR-UHFFFAOYSA-N 494.661 4.157 0 40 JIAB COC(=O)[C@H](C)Sc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CO[C@@H](C(C)C)C4 1282653 HDKTYOCJSWKBSP-WMLDXEAASA-N 498.630 4.154 0 40 JIAB COc1ccc(N(C(=O)C(F)(F)F)[C@H](C(=O)NC2CCCCC2)c2ccncc2)c(OC)c1 1365800 PCSOKIRPFLHIQS-FQEVSTJZSA-N 465.472 4.184 0 40 JIAB O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1 1401316 POIPDYAUAAGQIR-MRXNPFEDSA-N 477.302 4.260 0 40 JIAB COc1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 1795576 XOJLYFDKHCJDLT-OAQYLSRUSA-N 488.375 4.446 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)CCCC3)Nc1ccccc1 2220929 JZDZWWRMEGMLMJ-UHFFFAOYSA-N 465.962 4.385 0 40 JIAB CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)C(c1ccccc1)c1ccccc1 2619935 PKIXLWCKHMHCOQ-UHFFFAOYSA-N 450.922 4.112 0 40 JIAB CCCCc1ccc(NC(=O)Cn2ccc3c(O[C@H](C)C(=O)OCC)cccc3c2=O)cc1 2712287 MKCSFKOEBZDEIP-GOSISDBHSA-N 450.535 4.313 0 40 JIAB COC(=O)c1ccc(COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)cc1 3261968 GBISEFFIXJCPLQ-UHFFFAOYSA-N 473.934 4.309 0 40 JIAB CCOc1ccc(N2C(=O)/C(=C\NC[C@@H]3COc4ccccc4O3)c3ccccc3C2=O)cc1 3423446 YYRYIKAOPNYSKW-AOMYKUFJSA-N 456.498 4.043 0 40 JIAB COc1ccc(CNC(=O)CCN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 3428904 XAYFLJVHJUPZKL-UHFFFAOYSA-N 482.602 4.222 0 40 JIAB CCCCOc1ccc(-c2nc3s/c(=C\c4ccccc4Br)c(=O)n3n2)cc1 3636995 JJTKLOSRKZLZEN-AQTBWJFISA-N 456.365 4.307 0 40 JIAB c1ccc(OCc2cn([C@H]3CO[C@@H]4[C@@H](NCc5ccc(-c6ccccc6)cc5)CO[C@H]34)nn2)cc1 5438273 PDEZKRBVJDYLOX-YVHASNINSA-N 468.557 4.021 0 40 JIAB biogenic,in-vitro C[C@H]1CCCN(C(=O)c2cccc(NC3=C(Cl)C(=O)N(CCc4ccccc4)C3=O)c2)C1 6144232 KJENRFIWHRYPTK-KRWDZBQOSA-N 451.954 4.033 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)c(Br)c(Br)c1O 8396347 ZVPIJBJAPIVHTB-RMKNXTFCSA-N 451.136 4.372 0 40 JIAB Cc1c(N2C(=O)[C@H](C)S[C@@H]2c2cccc(Br)c2)c(=O)n(-c2ccccc2)n1C 8716647 RRUQHTBISJOIFK-LHSJRXKWSA-N 458.381 4.414 0 40 JIAB COc1ccccc1Cn1c(=O)c2ccccc2n2c(=S)n(CN(Cc3cccnc3)C3CC3)nc12 9117712 ARBPZRSQEWWRNA-UHFFFAOYSA-N 498.612 4.254 0 40 JIAB CCOC(=O)C1=C(C)Nc2ccccc2N=C1NC(=O)c1ccccc1SCC(=O)N1CCCC1 9130891 QNYLRGPUTIQJRA-UHFFFAOYSA-N 492.601 4.124 0 40 JIAB COc1ccccc1NC(=O)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccc(F)cc1 9238365 NWVJBDUNMPLQOS-SFTDATJTSA-N 461.522 4.491 0 40 JIAB O=C(c1csc(-c2ccsc2)n1)N1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1 9337495 IIKKCSXDDJKPRN-UHFFFAOYSA-N 484.006 4.033 0 40 JIAB O=C(CSc1nc2ccccc2[nH]1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9373218 CJYIAOGRLCQALP-UHFFFAOYSA-N 465.000 4.122 0 40 JIAB CCOC(=O)[C@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1CCc1ccccc1 9390907 ICNQFESUWVJKKS-DPDSROAVSA-N 496.677 4.397 0 40 JIAB CC(=O)c1oc2ccccc2c1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O 9461706 JSJZHRIZGZWDBB-UHFFFAOYSA-N 467.481 4.070 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3ccccc3N3CCOCC3)c2)c1 9467570 HOPJSLIQNYZWFK-UHFFFAOYSA-N 493.629 4.213 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NCCc3ccc(F)cc3)nnc2-c2cccnc2)cc1 9544712 ZJMFIJMHKOWYHS-UHFFFAOYSA-N 477.565 4.318 0 40 JIAB COc1cccc2cc(C(=O)C[C@]3(O)C(=O)N(Cc4ccccc4C)c4ccccc43)c(=O)oc12 9731518 FBZPHXJLZDWGJR-MUUNZHRXSA-N 469.493 4.117 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1Cc1ccco1 9737837 IKYFTQGDCQSNBH-UHFFFAOYSA-N 483.933 4.209 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 9794680 XYLJLWXSKWNPOQ-UHFFFAOYSA-N 485.997 4.366 0 40 JIAB CN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12 9908894 SDSSFVZRJZHHPB-UHFFFAOYSA-N 469.979 4.462 0 40 JIAB O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(Br)cc1F 10021816 IAXOMSFXZDCVHC-UHFFFAOYSA-N 495.370 4.098 0 40 JIAB COc1cccc(C2=N/C(=C\c3ccccc3OC(=O)c3cc(OC)c(OC)c(OC)c3)C(=O)O2)c1 10039588 GJIFMKOAKRKOHA-MOSHPQCFSA-N 489.480 4.285 0 40 JIAB O=C(Cn1c(=O)n(-c2ccc(Cl)c(Cl)c2)c(=O)c2ccccc21)Nc1ccc(F)cc1 10156773 UHTRYSPGGJHPPE-UHFFFAOYSA-N 458.276 4.237 0 40 JIAB O=C(c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1)N1CCN(c2nccs2)CC1 10269616 LCKBRLXQFYCXME-UHFFFAOYSA-N 484.507 4.372 0 40 JIAB Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 10636757 AUQDRMYJPBXNDY-UHFFFAOYSA-N 497.024 4.047 0 40 JIAB CCOc1ccccc1-c1noc(COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1 11427599 RDMZEIIVAIICAU-UHFFFAOYSA-N 485.496 4.408 0 40 JIAB CCCc1cc(O)nc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 11443412 MHQAYVZPSZIRFT-CQSZACIVSA-N 499.058 4.082 0 40 JIAB CCOc1cccc2cc(C(=O)Nc3cccc(-c4cn5nc(OC)ccc5n4)c3)c(=O)oc12 11693413 YYFXXNMVECBTIY-UHFFFAOYSA-N 456.458 4.162 0 40 JIAB COC(=O)c1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1 11847413 OOLAYEKXTRTBGG-UHFFFAOYSA-N 464.284 4.454 0 40 JIAB CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2c3ccccc3ccc21 12346228 FWRFZIJDSWZEMK-OZSVZHKOSA-N 495.626 4.165 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)CNC2CCCCC2)ccc1Cl 12529984 HQFSNLVRZWRASY-UHFFFAOYSA-N 450.004 4.416 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(F)cc1 12605617 CLFSESJJJXRSOU-UHFFFAOYSA-N 470.931 4.089 0 40 JIAB Cc1ccc(Cn2ccs/c2=N\C(=O)CSc2nnc3sc4ccccc4n23)cc1 12690740 TWMKXZSBAFNQCP-QOCHGBHMSA-N 451.602 4.383 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCc2ccc(F)c(C)c2)c1OC 12797284 XHZBKXJGFUINSC-UHFFFAOYSA-N 476.501 4.021 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)CCc1ncc(-c2ccc(F)cc2)o1 12852615 IHZPIERDVOILQQ-UHFFFAOYSA-N 460.303 4.239 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 12900376 ACVBBZHXANDDGJ-UHFFFAOYSA-N 487.647 4.486 0 40 JIAB O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2nc(-c3ccccc3Cl)no2)CC1 12915827 NSALEWPWMGYMBJ-UHFFFAOYSA-N 487.796 4.203 0 40 JIAB CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2 12933336 QTXHUKIEAPWYKJ-LBPRGKRZSA-N 451.470 4.239 0 40 JIAB CCc1ccc([C@H](C(=O)NC(C)(C)CC)N(C[C@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1 13032412 CICOOTQHKSLMJV-ATIYNZHBSA-N 491.636 4.047 0 40 JIAB CC[C@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O 13494764 UFTGYIDSTHNUTN-LOSJGSFVSA-N 486.620 4.464 0 40 JIAB CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 14513796 QCMBRUNMVJZRDT-UHFFFAOYSA-N 463.603 4.321 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCC3)cc1 15822832 OOUVKPQCMUMCQJ-UHFFFAOYSA-N 491.679 4.440 0 40 JIAB CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc(I)cc2C(=O)O)cc1 16575941 PGVDTNGSEMEXJM-UHFFFAOYSA-N 498.342 4.005 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 16692482 QBHFWQCHSAPGOD-UHFFFAOYSA-N 472.994 4.265 0 40 JIAB CCc1cccc(CC)c1NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20008168 CVXBOLUPCMOPIR-QHCPKHFHSA-N 454.567 4.479 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(Cl)cc2)Cc2ccccc2)cc1 20011076 MVKAIZAQPFPHBA-GOSISDBHSA-N 472.994 4.417 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)C2CCCCC2)c2cc(C)cc(C)c2)cc1OC 20037909 ZKHLMYHABPYWTP-UHFFFAOYSA-N 474.623 4.307 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)c1 20110481 ROUHLVJUXIOZNB-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB C[C@@H]1[C@@H](NC(=O)c2cccc(F)c2)CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]12 20466730 NDIOFLDXLQGROU-DNFKRXILSA-N 481.612 4.095 0 40 JIAB biogenic,in-vitro CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@@]21C 20611667 UEBUFYWOGSAVPX-FCWLDKDCSA-N 487.681 4.149 0 40 JIAB biogenic COc1ccccc1N1CCN(C(=O)c2ccc(-n3c(=S)[nH]c4ccccc4c3=O)cc2)CC1 20645562 IJRXVHQOGNQEDR-UHFFFAOYSA-N 472.570 4.019 0 40 JIAB CC(=O)c1sc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)nc1-c1ccccc1 20989049 XHCTZSRUQOVLTB-IBGZPJMESA-N 469.588 4.195 0 40 JIAB O=C(COC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc2c(c1)OC1(CCCCC1)O2 21283100 LDQIJKQUBAEAEM-UHFFFAOYSA-N 450.491 4.041 0 40 JIAB O=C(CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H]1c1cccs1 22263209 VFZOTFZICJAPRU-CQSZACIVSA-N 455.487 4.078 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(-n3ccnc3C)cc2)c2ccc(F)cc2)cc1 22431595 JIEVDWRSZSNNKI-UHFFFAOYSA-N 492.576 4.140 0 40 JIAB COc1cccc(NC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c1OC 22505080 GRABWYBMWHVENG-UHFFFAOYSA-N 467.547 4.489 0 40 JIAB CCCN(Cc1ccc(C)cc1)C(=O)CSc1nnc(N2CCOCC2)n1-c1ccc(C)cc1 23053467 XDRHQPAJPHQLNR-UHFFFAOYSA-N 479.650 4.252 0 40 JIAB COc1ccccc1CN(Cc1cccs1)C(=O)CN1C(=O)COc2ccc(Cl)cc21 23452675 KUFICDNFPAQLRF-UHFFFAOYSA-N 456.951 4.365 0 40 JIAB C[C@@H](O)CNCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 23469527 XVGCHOGQOGQIAQ-CYBMUJFWSA-N 462.215 4.395 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCCOc3ccc(OC)cc3)nc2c1 23598087 YMZAPOXSVXESTO-UHFFFAOYSA-N 466.515 4.004 0 40 JIAB CCOc1cc(/C=c2/sc3nc([C@H]4[C@@H](C=C(Cl)Cl)C4(C)C)nn3c2=O)ccc1OC(C)=O 27024151 XTSFQMNVMJMYMO-DPJWLOPSSA-N 494.400 4.081 0 40 JIAB CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 31361125 RHVLWSXKCVDNIJ-YOEZIVMMSA-N 474.594 4.315 0 40 JIAB biogenic COc1ccccc1-n1ccc2c(nnc3c(-c4ccc(Br)cc4)c(C)nn32)c1=O 32091181 FWSFRGKGBPQHSP-UHFFFAOYSA-N 462.307 4.175 0 40 JIAB CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 32125318 HIKIJVFYQLHEAZ-UHFFFAOYSA-N 481.847 4.371 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cccc4cccnc34)cc2)cc1 32983129 UIOQOIYJQWCGLX-UHFFFAOYSA-N 491.569 4.476 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H]5C(c6ccc(Cl)cc6Cl)=NO[C@H]45)[C@H]3C2=O)cc1 33821759 YWELTKFKWZLDPF-ZAERQUEXSA-N 499.350 4.345 0 40 JIAB COc1ccc(C(=O)N[C@@H](c2ccc(C)cc2)C(F)(F)F)cc1S(=O)(=O)NC1CCCC1 40015900 CTIGXPAQCJYTII-FQEVSTJZSA-N 470.513 4.258 0 40 JIAB CS(=O)(=O)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccoc3)cc2C(F)(F)F)cc1 40142379 HEUVXXABEOPUTM-UHFFFAOYSA-N 452.410 4.207 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1OC 40285367 MUWMHFMXVAHEQH-WOJBJXKFSA-N 480.590 4.402 0 40 JIAB COc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)c2ccc(SCc3nc(C)no3)cc2)cc1 48234287 DMONDRFXVSFGQR-OAQYLSRUSA-N 469.563 4.492 0 40 JIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN(C(=O)c3cccc(NC(=O)NC(C)C)c3)C2)cc1 58332980 WXWZWFJLUYIWGD-IBGZPJMESA-N 451.571 4.199 0 40 JIAB Cc1ccc(NC(=O)N[C@H](C)COCC(F)(F)F)cc1NC(=O)N[C@H](C)COCC(F)(F)F 62569528 GMGJATGWIVIBMH-CHWSQXEVSA-N 488.429 4.173 0 40 JIAB COc1cc([C@@H]2c3cnn(C(C)(C)C)c3N=C3NC(=O)N(c4ccccc4)[C@H]32)cc2c1OCO2 66091495 IFQCWRDJELYZEB-UXHICEINSA-N 459.506 4.149 0 40 JIAB COc1ccc(-c2nc(CC(=O)NCCn3ccc4c(OC)cccc43)cs2)cc1OC 79494921 NPCRZPQVMWWCGL-UHFFFAOYSA-N 451.548 4.150 0 40 JIAB C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1)C(=O)N1[C@@H](C)CCC[C@@H]1C 102226303 GVUINHCMGGGEIE-JYJNAYRXSA-N 480.533 4.100 0 40 JIAB CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)CC1 107986905 LAXUWXUOANIYDD-UHFFFAOYSA-N 460.603 4.144 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(OC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 108021345 OWNOHEPZWMVZOP-UHFFFAOYSA-N 458.511 4.067 0 40 JIAB CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1 118929141 NHHVQEFHQTULER-WWVMLPJKSA-N 486.605 4.354 0 40 JIAB CCOc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc3sncc3c2)C1 222608040 VJRULHPMVCPMJR-CQSZACIVSA-N 480.011 4.388 0 40 JIAB Cc1cc(S(=O)(=O)NC2CCCCC2)ccc1OCC(=O)NCc1cccc2ccccc12 222765938 OGICNPYTEWBBNN-UHFFFAOYSA-N 466.603 4.454 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@@H]2C)cc1 222844568 PEVVBKGJEJBAIM-INIZCTEOSA-N 479.440 4.294 0 40 JIAB COCCn1c(C)cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(N3CCOCC3)cc2)c1C 223930669 MATCAIFFKGATQP-FTJBHMTQSA-N 491.661 4.160 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C)cc1C 223975475 BOUMJMJZCZDGSC-SFHVURJKSA-N 461.400 4.388 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cc(C)ccc2C)cc1C(=O)N1CCC(C)CC1 224020473 YEBMYFFTAQPSNX-UHFFFAOYSA-N 476.664 4.255 0 40 JIAB COc1cccc(OCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2OC)c1 224257656 QXZKYWHJWPIXGL-UHFFFAOYSA-N 450.510 4.384 0 40 JIAB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Nc2ccc(OC3CCCC3)cc2)s1 224460484 VGYOIOKRIWVXCU-UHFFFAOYSA-N 458.565 4.221 0 40 JIAB COc1ccc(CCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1OC 224699787 IVEZLZICIXQZJN-KRWDZBQOSA-N 491.426 4.341 0 40 JIAB CC(C)Oc1cccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)c1 224910875 FCPNYLORSUHWGN-UHFFFAOYSA-N 482.602 4.249 0 40 JIAB COc1cccc(CN(C(=O)COc2ccc(Cl)cc2Cl)[C@@H](C)C(=O)NC(C)C)c1 225650921 QTJHMQDCSXVBBU-HNNXBMFYSA-N 453.366 4.323 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NCC(C)C)c1 225727015 MZGDXMVGNCPSCM-GOSISDBHSA-N 461.400 4.326 0 40 JIAB Cc1ccccc1[C@H](C)NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 225832942 MAHUXIYAAVXOHF-NSHDSACASA-N 471.391 4.445 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@H]4C(=O)O)cc3)C2=O)cc1 245241215 YYSFNRIKXFMSCW-VSKRKVRLSA-N 494.569 4.115 0 40 JIAB CCOC[C@]1(CN)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 252515293 IFXFCJYVWYTJQT-GUDVDZBRSA-N 458.805 4.024 0 40 JIAB CCc1ccc(OCC(=O)O)c([C@H]2C[C@](C)(NC(=O)CCO)C[C@@H](c3ccc(Cl)cc3)O2)c1 257241026 HWIKRZJNMYTPHW-SGIRGMQISA-N 475.969 4.216 0 40 JIAB O=C(C[C@]1(COc2ccccc2)CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1)N1CCCCC1 257308096 TVJMXOIHWITMJO-RUZDIDTESA-N 492.588 4.217 0 40 JIAB CCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccc(C)cc4)cc3)C2)cc1 408577101 IEVZGQRIBGOBKG-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB CS(=O)(=O)N(Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1)c1ccccc1 408615056 LISDLHMNGKFQLY-DHZHZOJOSA-N 489.641 4.124 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)O[C@@H](CC)C(=O)c3ccccc3)CC2=O)cc1 408636595 AWPONDWYDWOZKF-IRLDBZIGSA-N 451.519 4.201 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@H]5C4=O)c(C)c3)CC2=O)c(C)c1 408660860 LSMQQJCQJFKIKT-HTILJSPASA-N 486.568 4.106 0 40 JIAB COC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408663252 MUGBTFIFJFYQRH-UHFFFAOYSA-N 486.830 4.046 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1 408925984 VVYSOGSXENULHU-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB CCOC(=O)COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409235141 YRXCFRSFFWPHEU-MHWRWJLKSA-N 479.714 4.142 0 40 JIAB Cc1ccnc(Sc2oc(/C=c3/sc4nc5ccccc5n4c3=O)cc2Br)n1 409274843 GGOGQWKRKVIRSH-OQLLNIDSSA-N 471.361 4.062 0 40 JIAB C/C(=C\c1cnc(C)s1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1 521205765 WOSADTSUTMXILI-UUMQQLHASA-N 493.666 4.087 0 40 JIAB Cc1cc(-n2nc3cc(C)c(N)c(Br)c3n2)c(C)cc1I 575414828 WCPLZUQWHQNOEU-UHFFFAOYSA-N 457.113 4.295 0 40 JIAB CN1CCOc2ccccc2CCCC[C@@]2(CCCN(C(=O)COc3ccc(F)cc3)C2)C1=O 643561556 RRAQUDCUAKPXJE-MHZLTWQESA-N 468.569 4.077 0 40 JIAB CN1CCN(Cc2cnn(Cc3ccccc3)c2)CCOc2ccccc2Oc2ncccc2C1=O 643569349 DIDDPGMOMLLUAR-UHFFFAOYSA-N 483.572 4.085 0 40 JIAB Cc1ccc(C(=O)N2CCN(C(C)C)CCCN(C(=O)c3ccncc3)c3ccc(F)cc3C2)cn1 643588333 FTRTXWDZBUHLOG-UHFFFAOYSA-N 489.595 4.327 0 40 JIAB COc1ccc(CC(=O)N2CCC[C@H](c3ccnc4c(C(=O)Nc5ccccc5)cnn34)C2)cc1F 1565555853 RADMACYQOUTJTN-IBGZPJMESA-N 487.535 4.078 0 40 JIAB CC(=O)N1CC[C@H]2CCCCN(CCc3ccccc3)CCOc3cccc(c3)C(=O)N(C)[C@H]2C1 2037978324 QAQOUMVTERKENU-NAKRPHOHSA-N 477.649 4.103 0 40 JIAB COC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1Br 682528 BQTCHKJVWCCLQA-JTQLQIEISA-N 457.118 4.404 0 40 JIAB CCc1ccc(NC(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccc(Cl)cc3)n2)cc1 797079 DFVRFUGNSAEONB-UHFFFAOYSA-N 460.925 4.447 0 40 JIAB Cc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)Cn2nnc3ccccc32)c2ccc(F)cc2)o1 901688 YJBKNLAOQKMSNQ-RUZDIDTESA-N 475.524 4.305 0 40 JIAB O=C(NC1CCCCC1)[C@H](c1ccco1)N(Cc1cccs1)C(=O)Cn1nnc2ccccc21 905983 UJJUAPBVRCKTST-DEOSSOPVSA-N 477.590 4.305 0 40 JIAB COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2[nH]c1=O)Cc1nnnn1Cc1ccccc1 927046 ATOOVPHIRJOBPW-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccc(C)cc2)cc1Cl 979385 SUMJYAWXLJCIRO-UHFFFAOYSA-N 485.005 4.437 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(Cl)c(Br)c2)cc1 1094458 XVLJLXDVDRLZFA-KRWDZBQOSA-N 457.777 4.203 0 40 JIAB Cc1cccc2cc(CN(CCc3ccccc3)S(=O)(=O)c3ccccc3)c3nnnn3c12 1376823 GEJCWOKGBUTEPH-UHFFFAOYSA-N 457.559 4.020 0 40 JIAB O=C(c1ccc(NC(=O)C(F)(F)F)c(CS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCCC1 1401066 PGDAGZGVMVDMTM-UHFFFAOYSA-N 474.888 4.051 0 40 JIAB CCOC(=O)c1ccccc1-n1cc2c(c1-c1ccc(C(C)(C)C)cc1)c(=O)n(C)c(=O)n2C 2235041 HSSSSTFSXSXCJH-UHFFFAOYSA-N 459.546 4.169 0 40 JIAB Cc1ccccc1-c1nc2s/c(=C3/C(=O)N(Cc4ccccc4Cl)c4ccccc43)c(=O)n2n1 2382741 MXUAZBKTIAABJE-QURGRASLSA-N 484.968 4.245 0 40 JIAB CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(C)cc4)c(=O)n32)cc1 2680752 RNBPIVWVLPXNAO-LJJBLSSYSA-N 478.639 4.217 0 40 JIAB CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3cc4c(cc3c2=O)OCO4)cc1 2690753 GRMDCLKBUZLUGD-UHFFFAOYSA-N 484.508 4.171 0 40 JIAB Cc1ccc(-n2ncc3c(=O)nc(SCC(=O)Nc4ccc(OC(F)(F)F)cc4)[nH]c32)cc1 2717881 IVUONJHCQQLVEH-UHFFFAOYSA-N 475.452 4.047 0 40 JIAB CCCNCc1cc(I)c(OCC(=O)Nc2ccc(C)cc2)c(OC)c1 2740927 RYIYARAZAKYMPJ-UHFFFAOYSA-N 468.335 4.125 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3ncnc4sc5c(c34)CCC5)c2C(N)=O)C1 3312547 OSVBUILEAZODPP-JTQLQIEISA-N 458.634 4.196 0 40 JIAB CCCCn1c(S[C@@H](C)C(=O)Nc2ccc(C)cc2)nc2cc(C(=O)OC)ccc2c1=O 3370326 JWTBZQFMKCRUTM-INIZCTEOSA-N 453.564 4.411 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1 4109685 UHTVBYSUFFYEBI-UHFFFAOYSA-N 492.601 4.158 0 40 JIAB O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)Nc1ccccc1C(F)(F)F 6163630 MGCBTMJCCDNOAF-NRFANRHFSA-N 496.441 4.095 0 40 JIAB CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C(=O)OC(C)C)c1C 8432066 QBSFIGNMYGBAKP-UHFFFAOYSA-N 492.594 4.382 0 40 JIAB CCOC(=O)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)CC1 8450015 KRHCTTDQAGWDRR-UHFFFAOYSA-N 485.389 4.210 0 40 JIAB Cc1ccc(C(=O)Nc2ccnn2Cc2ccccc2Cl)cc1S(=O)(=O)N1CCCCC1 8728903 FMEGOEIQCPLWEM-UHFFFAOYSA-N 472.998 4.320 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)Cc2cc(Br)ccc2OC)cc1OCC 8748541 CINUDRAZCCOSRS-UHFFFAOYSA-N 458.374 4.076 0 40 JIAB O=C(O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(Br)(c5ccccc54)[C@H]3C2=O)cc1 8783351 CUOKSZOLTLQMCW-YRSZXAOTSA-N 474.310 4.288 0 40 JIAB C[C@@H](Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 8825101 KVMLQLXNLGYTGT-CQSZACIVSA-N 452.561 4.050 0 40 JIAB Cc1c(Br)ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)c1C 8927944 VEDLFFDUZBOSRS-NTLKZJPLSA-N 481.390 4.429 0 40 JIAB Cc1ccc(Cn2cnc3c(cnn3CCNC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2=O)cc1 9016338 CLFZQMVCPSJTIS-UHFFFAOYSA-N 490.007 4.231 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccc(F)cc3)=C(C)Nc3nc(SC)nn32)c(OC)c1OC 9137078 UUDFLUUQAMNAPI-SFHVURJKSA-N 485.541 4.093 0 40 JIAB COc1cc(C=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1 9232109 MAQLWEGNAYSOPP-UHFFFAOYSA-N 459.667 4.092 0 40 JIAB Cc1cc(Br)ccc1NC(=O)[C@@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(F)cc1 9237600 JFQNVDHFHWJSKR-IAGOWNOFSA-N 462.348 4.194 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2)cc1 9238956 SASOPJIQWNCUAA-ROUUACIJSA-N 474.384 4.146 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccc(F)c(F)c1F 9255537 NFOXAIQPTRCXSG-UHFFFAOYSA-N 451.832 4.414 0 40 JIAB COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 9386363 QOBQIFXTGQZYBO-BAEMFCHESA-N 496.585 4.335 0 40 JIAB O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)N1CCN(c2ncccn2)CC1 9467191 RHJDLPOTZHFPHD-UHFFFAOYSA-N 468.633 4.098 0 40 JIAB COc1ccc(OC)c(NC(=O)C2=C(C)NC(=S)N[C@H]2c2c(OC)ccc3ccccc23)c1 9580573 QGEDWZFYBRRXEC-HSZRJFAPSA-N 463.559 4.297 0 40 JIAB Cc1cc(N2CCN(C(=O)C[C@@H](NC(=O)c3ccccc3)c3ccccc3)CC2)nc(C(C)C)n1 9610086 YSNORSJBVXGNPE-XMMPIXPASA-N 471.605 4.118 0 40 JIAB Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)cc1C 9631804 BKWICUURHCQOOU-UHFFFAOYSA-N 486.512 4.047 0 40 JIAB COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1F 9666687 USMVMLZVPUOAGA-UHFFFAOYSA-N 494.473 4.393 0 40 JIAB CCCCNC(=O)C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3C)c2=O)CC1 9725904 MCVOQDYGSFSGOM-UHFFFAOYSA-N 467.635 4.304 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)N1CCC(CCc2ccccc2)CC1 11452953 DBAPBPUMGFCCKB-UHFFFAOYSA-N 476.589 4.237 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(CC(C)C)C(=O)CCC(=O)Nc1cc(C)on1 12491307 OTEXXGUPHRXNOM-XMMPIXPASA-N 486.613 4.241 0 40 JIAB CCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(SCc4cscn4)cc3)cc2)CC1 12509286 ILZYKUFHDMOSJW-UHFFFAOYSA-N 496.658 4.373 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc(OCC)c(S(=O)(=O)N3CCCC3)c2)nc(C)c1C 12556856 GOBBMMXZSIDQBN-UHFFFAOYSA-N 494.683 4.214 0 40 JIAB CCN(C(=O)CSc1ncc(-c2ccc(C)cc2)n1-c1ccccc1F)[C@@H]1CCS(=O)(=O)C1 12604337 NNWHYWRJLSESBA-LJQANCHMSA-N 487.622 4.115 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCC[C@@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)C1 12691401 UNEVBUIYQNXFNR-TZIWHRDSSA-N 454.954 4.327 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)Cn1cnc2sccc2c1=O 12731215 DOBHGMJHRPDDOD-UHFFFAOYSA-N 469.544 4.011 0 40 JIAB CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCC(c2nc3ccccc3s2)CC1 12790588 RZBXKODVTWQDRZ-LJQANCHMSA-N 463.650 4.067 0 40 JIAB C[C@H]1CCCC[C@H]1n1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1cccnc1 12805430 AELFIWLEONTYJW-WMLDXEAASA-N 496.662 4.471 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nnc(NCCc2ccc(OC)c(OC)c2)s1 12861925 HQJLUJXHVWWPGR-INIZCTEOSA-N 450.630 4.093 0 40 JIAB Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)c1C 12871719 KFQQPFCHQLOHOB-UHFFFAOYSA-N 457.600 4.255 0 40 JIAB CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)ccc12 12871941 PYKPWMUPWXHSML-NRFANRHFSA-N 469.559 4.017 0 40 JIAB biogenic C[C@H]1CN(S(=O)(=O)c2cc(C(=O)N[C@H]3CCSc4ccccc43)ccc2Cl)C[C@@H](C)O1 12981560 BKPHMNOZQRZLKQ-KHYOSLBOSA-N 481.039 4.105 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccc(F)cc3)c3cccs3)CC2)cc1 12987393 VJKRTVLGMNSKKJ-QHCPKHFHSA-N 488.606 4.202 0 40 JIAB COc1cc(NC(=O)[C@H]2CCCN(C(=O)c3ccc(OC)c4ccccc34)C2)cc(OC)c1OC 12995032 IAHDCUCCDTXLQV-KRWDZBQOSA-N 478.545 4.365 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21 13119842 SMNHUUARQKZXON-IBGZPJMESA-N 475.976 4.002 0 40 JIAB Fc1ccc(-c2nnc(SCc3cc(-c4ccccc4)on3)n2CCN2CCOCC2)cc1 13128396 XPHQJCFWIZYEQY-UHFFFAOYSA-N 465.554 4.364 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1 13163425 WOTJVVSNDDMGMZ-SANMLTNESA-N 476.020 4.462 0 40 JIAB CC[C@@H](C(=O)Nc1cc(OC)c(Cl)cc1OC)N(c1ccc(Cl)cc1)S(C)(=O)=O 13714919 YPHIRAPOGKTEKW-INIZCTEOSA-N 461.367 4.194 0 40 JIAB C[C@H](c1ccc(Br)cc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)OCc2ccccc2)[C@H]3C1=O 13770042 WKGYIJPAKTYYHC-OHAGCOTJSA-N 468.347 4.036 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)N1CCC[C@H](c2nc3ccccc3s2)C1 14169786 IEDLZBOQULZNMH-LSDHHAIUSA-N 475.665 4.237 0 40 JIAB CCC1=Nc2ccccc2N=C(NC(=O)CSc2nnc(N)s2)[C@H]1c1ccc(F)cc1 14608082 NNOUZWXDCOEZOD-SFHVURJKSA-N 454.556 4.478 0 40 JIAB CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1 15620123 ZXXIVRNPJJBMAY-UHFFFAOYSA-N 457.621 4.345 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1 15695450 JDCONZFULCRXFB-MRXNPFEDSA-N 494.997 4.016 0 40 JIAB COc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)c(Cl)c2)cc1OC 16227216 JEUIFHBFKVHMDY-UHFFFAOYSA-N 469.925 4.165 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Cn2nc(-c3ccccc3OC)n(-n3cccc3)c2=S)cc1 16807098 APYDWMLKHAKPFY-UHFFFAOYSA-N 477.546 4.018 0 40 JIAB COc1cn(CC(=O)Nc2ccc(C(F)(F)F)cc2)c(CSc2nc(C)cc(C)n2)cc1=O 17014029 PBBNGVVVUDSCOT-UHFFFAOYSA-N 478.496 4.214 0 40 JIAB COc1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc23)cc1OC 17246689 QVWYCFHDJWLDQX-HDICACEKSA-N 497.617 4.025 0 40 JIAB COc1cc(OC)c(OC)cc1CN1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1 19889951 PHKGTWAAJVOPQB-UHFFFAOYSA-N 460.574 4.189 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3C(C)C)cc2)n1 20452596 LBMOTIGCSIYKQN-SFHVURJKSA-N 468.579 4.424 0 40 JIAB CCOC(=O)c1c(NC(=O)COC(=O)Cc2c(C)noc2C)sc(C)c1-c1ccccc1 21493359 DPBZMVXGRGQYIK-UHFFFAOYSA-N 456.520 4.229 0 40 JIAB CC(C)n1cnc2nc(COc3cccc(NC(=O)c4cccc(Br)c4)c3)cc(=O)n21 21796839 OSPZFOWCWIYMBK-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB Cc1ccc(NC(=O)c2cccc(Br)c2)cc1OCc1cc(=O)n2c(ncn2C(C)C)n1 21797074 XEZLMFRSUCULTI-UHFFFAOYSA-N 496.365 4.374 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(CC(=O)N1CCc3sccc3C1)CC2 22007500 QNXSZIKERXXGCH-XMMPIXPASA-N 454.617 4.359 0 40 JIAB Cc1cccc(C)c1NC(=O)CN1CCN(CC(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)CC1 22792282 NPGQUHPYSGDNIM-DEOSSOPVSA-N 484.644 4.404 0 40 JIAB COc1cc(OC)cc(-c2nn(CN3CCN(Cc4ccc(Cl)cc4)CC3)c(=S)o2)c1 22918383 JZGAHTUSWBQENI-UHFFFAOYSA-N 460.987 4.318 0 40 JIAB O=c1oc2cc(Oc3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)ccc2c2c1CCC2 23983398 NKYAVVODTZXZPN-UHFFFAOYSA-N 475.570 4.400 0 40 JIAB CCCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC 26896322 WBSKDDGXOHHQTJ-GQBVICOWSA-N 493.585 4.179 0 40 JIAB COc1ccc(NC(=O)CN(C)C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1 32966649 FYSBUDWLMOAEBD-UHFFFAOYSA-N 470.529 4.267 0 40 JIAB COc1cc(C)c(S(=O)(=O)NC[C@H](c2ccc(F)cc2)S(=O)(=O)c2cccs2)c(C)c1 33326616 POZGOLAHBMWJHE-LJQANCHMSA-N 483.608 4.006 0 40 JIAB COCCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2ccccc2c1=O 34703182 KHTKMJVTBXEGFW-UHFFFAOYSA-N 451.548 4.078 0 40 JIAB Cc1ccnc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCc5ccccc5C4)C3=O)c2C)c1 34799416 WKMWCAOSKKARLM-UCQKPKSFSA-N 486.597 4.419 0 40 JIAB CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1 35085097 PXJIFPYJLBYEBZ-SFHVURJKSA-N 481.622 4.074 0 40 JIAB O=C(NC(=S)Nc1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl)c1ccccc1F 35263463 MAGWQOMXXYEJIB-UHFFFAOYSA-N 453.882 4.407 0 40 JIAB O=C(NCc1ccccc1)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Br)cc1 35684179 LSPSCAJUAUBWEO-UHFFFAOYSA-N 476.334 4.212 0 40 JIAB COc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3[C@@H]2c2ccc(OC)cc2OC)c(OC)c1 35802802 LKCHWBLYNORGKO-CVJWPJSTSA-N 455.551 4.230 0 40 JIAB biogenic O=C(c1ccccc1SCc1cscn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 36714470 DRDNMAIOKMHZNW-UHFFFAOYSA-N 453.589 4.122 0 40 JIAB Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1CC(=O)OCC(=O)NCc1cccs1 40106458 GGWDXHKVPSRMNV-UHFFFAOYSA-N 452.363 4.260 0 40 JIAB CCCCN(CCCC)S(=O)(=O)c1ccc(OC)c(N(C)S(=O)(=O)c2ccccc2)c1 40143009 POXPFHFUPVYCJU-UHFFFAOYSA-N 468.641 4.111 0 40 JIAB O=C1C[C@H](C(=O)Nc2cccc(Cl)c2Cl)c2c(nc(Nc3ccc(F)cc3)[nH]c2=O)N1 40399706 HVLMRWDPCPPJIL-NSHDSACASA-N 462.268 4.024 0 40 JIAB CC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 57671586 NKRKVGQWHSMKTE-IBGZPJMESA-N 453.641 4.302 0 40 JIAB COc1ccc(NC(=O)CNC(c2ccccc2)c2ccccc2)cc1S(=O)(=O)N1CCCCC1 62734712 PKJUXTNZIIDXFB-UHFFFAOYSA-N 493.629 4.188 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)cc1 64198085 XBZFWBUPXLINMY-PEMRLZPOSA-N 477.564 4.318 0 40 JIAB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)Nc1cccc(C(=O)O)c1 72191484 BPFSDWQXNXZZCR-UHFFFAOYSA-N 466.563 4.185 0 40 JIAB CC(C)NC(=O)N1C[C@@H]2C[C@H]1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1ccccc1O2 96111763 VZUDWRAFXSFPFA-HKUYNNGSSA-N 463.456 4.072 0 40 JIAB biogenic,in-vitro COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@H]2c2ccc(O)c(OC)c2)cc1 96115677 ZAPUPSJPVACDCZ-QPPBQGQZSA-N 459.454 4.047 0 40 JIAB biogenic COCCN(C)C(=O)c1cnc(-c2noc3cc(-c4cccc(OC)c4OC)ccc23)s1 96154677 JLFIQXKOOCZJBE-UHFFFAOYSA-N 453.520 4.354 0 40 JIAB COc1ccc([C@H]2C=C(c3ccccc3)Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 101006237 NCQVLUMNQPQYQY-HSZRJFAPSA-N 473.558 4.452 0 40 JIAB CCOc1cc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 101250720 BFMSMHRGUKVFKZ-ZNZIZOMTSA-N 472.541 4.136 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ccccc21)Nc1cccc(Cl)c1 139347517 PJMOXYRRUMOOGI-UHFFFAOYSA-N 454.313 4.157 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCCc4ccccc4)CC3=O)cc2)cc1C 197815003 BKWFFDHSRCYUIV-QHCPKHFHSA-N 485.584 4.033 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCCOc1ccc(OC)cc1 222762593 AMNGZLGSPUJYSJ-OAHLLOKOSA-N 453.366 4.324 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@@H](C(=O)NCc1cccc3ccccc13)O2 222874354 IQJRZRNRCIIAEK-SANMLTNESA-N 472.566 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc3c(c2)CCC3)c2ccccc2)cc1 223171934 FMRCBZWHEVBVSY-IBGZPJMESA-N 464.587 4.257 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223595520 BCRAYTYDWMEPLT-UHFFFAOYSA-N 490.984 4.350 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 223597830 YPDCJWMLNAYUEZ-UHFFFAOYSA-N 470.566 4.005 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1ccccc1C(C)(C)C 223697081 XOQGVOZBNCVZCZ-UHFFFAOYSA-N 458.624 4.276 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1 224077074 NEHRXUMJNVBOCY-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(COc2ccc(OC)cc2)c1 224271919 WLRKXDFBCITROC-UHFFFAOYSA-N 481.501 4.339 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 224271940 XMTRFEKERWONCA-RUZDIDTESA-N 468.594 4.257 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COCc1ccccc1 224355408 JHVQOCRWTWSDRX-UHFFFAOYSA-N 474.557 4.099 0 40 JIAB COc1ccccc1OC[C@@H](C)NC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1C 224636666 LFKRUFKFEKRBAJ-AFDUHFSSSA-N 450.560 4.420 0 40 JIAB CCc1ccc(OCCNC(=O)CCCN(c2cccc3ccccc23)S(C)(=O)=O)cc1 224683451 WKRDHCAUGGTREJ-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NC(C)C)cc1C 224694371 WRFSZKUJDUZHAV-SFHVURJKSA-N 461.400 4.387 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224825083 XSXOVFIDRNRUPZ-UHFFFAOYSA-N 482.558 4.195 0 40 JIAB CC[C@H](NC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 225382611 KJSJPWVHJVGHRK-SFHVURJKSA-N 458.502 4.056 0 40 JIAB CC(C)CNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCN(c3ccccc3)CC2)n1 225892350 QJWCOVQPIXMVTQ-UHFFFAOYSA-N 467.687 4.126 0 40 JIAB O=C(CC1CCN(C(=O)c2cccc(Nc3ncccn3)c2)CC1)Nc1ccc2nccnc2c1 257283864 PAEWRWCSDAMMIQ-UHFFFAOYSA-N 467.533 4.044 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)C2CCOCC2)C1)N1CCCCC1 257321961 WEBPUZJAADEAHD-VWLOTQADSA-N 463.018 4.157 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)[C@H](C)N(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 260759738 DOVLDDATXFDLFQ-OLZOCXBDSA-N 478.920 4.399 0 40 JIAB CC[C@H](NC(=O)[C@H](C)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O)c1ccc(OC)c(C)c1 260798310 RRNJVNCNPONIJO-KXBFYZLASA-N 469.003 4.088 0 40 JIAB C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]12O)[C@@H]1[C@@H](C[C@H]3C)C1(C)C 299817784 STFFIQHUWFISBB-NCVSULNBSA-N 470.606 4.131 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)CCc2ccccc2)c2ccccc2F)cc1 408614705 GQTGAPIUUTWCLR-FQEVSTJZSA-N 454.567 4.467 0 40 JIAB CCCCOc1ccc([C@H]2C(C(=O)Nc3cc(OC)ccc3OC)=C(C)N=C3N=CNN32)cc1 408627411 MDTUIXFHQRPDGQ-QHCPKHFHSA-N 463.538 4.055 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)c3)C(=O)[C@@H]12 408670814 YFXJTIGMSPNQQK-RBLYABSFSA-N 499.350 4.491 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2cccc(Cl)c2Cl)CC1=O 408672400 ZAWJSSDNYUQXSH-LBPRGKRZSA-N 455.725 4.490 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccc(C)cc3)cc2)c1 408695165 LSJNJRFQLKKWKO-KRWDZBQOSA-N 470.547 4.219 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccccc3)o2)C1=O)Nc1ccc(N2CCOCC2)cc1 409141340 NLRGXMZUUXPLFC-KQWNVCNZSA-N 489.553 4.458 0 40 JIAB Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)ccc12 520401150 QVRWRCMYFFIQBY-UHFFFAOYSA-N 465.557 4.170 0 40 JIAB Cc1cc(C)cc(C(=O)NC[C@H]2CC[C@H]3CN(C(=O)c4cccnc4)c4ccccc4CN32)c1 585110143 NNEPZJMCUBGOSU-RPBOFIJWSA-N 454.574 4.122 0 40 JIAB O=C(NCC(=O)N1CCc2ccccc2C1)NC[C@H]1CC2c3ccccc3C1c1ccccc12 588268856 GIWVTPKBXZYCAQ-UDDGKYCSSA-N 451.570 4.168 0 40 JIAB CCN1CCCCN(S(=O)(=O)c2cccc(F)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561826 BLLNFYQXUHDKRN-VWNXMTODSA-N 474.598 4.463 0 40 JIAB COCC(=O)N1CCCCCCCN(C2CCOCC2)Cc2cc(-c3cncnc3)ccc21 643562977 BFGNTSRDERHTKM-UHFFFAOYSA-N 452.599 4.068 0 40 JIAB CCCOc1cc(S(=O)(=O)N2CCN(c3c(C)cccc3C)CC2)ccc1Br 1775976515 AVPMBJZCVYOFGU-UHFFFAOYSA-N 467.429 4.366 0 40 JIAB O=C1CCCC[C@H]2[C@@H](C[C@H](Cc3ccc(F)cc3)N2C(=O)c2cccc(Nc3ncccn3)c2)N1 2037845748 JQAXRQJXXINLFL-VXNXHJTFSA-N 473.552 4.244 0 40 JIAB Cc1cc(CSc2ccccc2)ccc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O 665717 YWKXQBJOAYBJML-UHFFFAOYSA-N 452.557 4.071 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccc(Cl)cc1 887521 UXFKUAKTFIWYPZ-HXUWFJFHSA-N 495.008 4.183 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(-c3ccccc3C)n2-c2ccccc2OC)s1 907186 AQGHQSJDGHOGCV-UHFFFAOYSA-N 466.592 4.396 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)cc2c1 909924 XJOQFEHNLRTOKP-AREMUKBSSA-N 480.547 4.471 0 40 JIAB Cc1cccc2cc(CN(C3CCCCC3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c12 913501 GFXOAPNEBRAOML-UHFFFAOYSA-N 468.604 4.365 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)S(=O)(=O)c3ccccc3F)cc2c1 914445 YYPGLTKYYWQPLI-UHFFFAOYSA-N 494.544 4.404 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N(Cc2cc3ccc(C)c(C)c3[nH]c2=O)C[C@H]2CCCO2)c(C)c1 923396 QDZWJPWUCCBEJN-HSZRJFAPSA-N 468.619 4.440 0 40 JIAB Cc1cc(C)cc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccco2)c1 1339344 HNXJBIKEBRGRCN-AREMUKBSSA-N 483.528 4.325 0 40 JIAB Cc1cc(I)ccc1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1800530 KBVZDCJDQHWSQG-UHFFFAOYSA-N 476.314 4.395 0 40 JIAB COc1cccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@@H]2CCCO2)c1 2416772 UKLMBWJPBYULPS-JXFKEZNVSA-N 470.319 4.288 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2 2459533 OOTFZZMRQLQCPV-OAHLLOKOSA-N 450.029 4.417 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1-c1ccccc1 3401654 YJFJSTPWLLZBLK-UHFFFAOYSA-N 474.542 4.080 0 40 JIAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)Nc1nnc(C2CC2)s1 3428297 SOUWWLOSDRHOAL-UHFFFAOYSA-N 461.619 4.314 0 40 JIAB COCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2ccccc2cc1O 6905350 JRZXOORJWHMDQP-UHFFFAOYSA-N 460.559 4.132 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccccc3)c3ccccc32)cc1 8595019 CBXJIMZMMZDZRJ-AREMUKBSSA-N 457.555 4.167 0 40 JIAB CC(C)Nc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)s1 8707311 ZWAHUPBRMHXLST-UHFFFAOYSA-N 471.564 4.070 0 40 JIAB COc1cccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(OC)cc4OC)[C@H]3C2=O)c1 8741661 SAUBBCXGPBQBGT-SMIHKQSGSA-N 494.931 4.417 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 8832713 JOGIDQJPZACBMB-UHFFFAOYSA-N 495.473 4.381 0 40 JIAB CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc5oc(C)c(C(=O)OC)c5c4)ccc1c23 8870440 CEJOXUKYBBQXKM-UHFFFAOYSA-N 464.499 4.462 0 40 JIAB COc1cc(/C=C/C(=O)Nc2nnc(SCc3ccccc3F)s2)cc2c1OCCO2 8883164 SOINZGOZKJAKHW-VOTSOKGWSA-N 459.524 4.401 0 40 JIAB O=c1c2ccccc2nc(SCCOc2ccc(F)cc2)n1OCCOc1ccc(F)cc1 9013782 HJXKJYBCFYQYLX-UHFFFAOYSA-N 470.497 4.353 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1ccc2c(c1)NC(=O)CS2 9125625 ZWKGXLAMUOVPOZ-UHFFFAOYSA-N 457.861 4.114 0 40 JIAB Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C 9160139 ZBWRCDMREIVHOP-UHFFFAOYSA-N 468.344 4.266 0 40 JIAB CON(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N(c2ccccc2)C2CCCCC2)c1 9244542 NOFMOPZQMFYWFS-UHFFFAOYSA-N 494.997 4.045 0 40 JIAB COc1ccc2nc(NC(=O)CSc3nnc(COc4ccc(C)cc4C)n3C)sc2c1 9302467 HFMQKGTXUDEMQR-UHFFFAOYSA-N 469.592 4.360 0 40 JIAB CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 9335657 UDXLEHUMJTYFHX-QHCPKHFHSA-N 454.548 4.134 0 40 JIAB O=C(CSCCOc1cccc(Cl)c1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9336141 YZKWPHXUJJXSLL-UHFFFAOYSA-N 469.028 4.265 0 40 JIAB CC1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nncn4C)cc3)cc2)CC1 9338735 BCHDQBLAXZOQBB-UHFFFAOYSA-N 464.595 4.035 0 40 JIAB CN(C(=O)CSc1ccccc1C(=O)OCC(=O)NCc1cccs1)C1CCCCC1 9351707 AEUBOFDIPSUHOG-UHFFFAOYSA-N 460.621 4.105 0 40 JIAB Cc1ccc(-c2nn3c(C(C)C)nnc3c3ccccc23)cc1S(=O)(=O)NCc1cccnc1 9487463 XVNJSKXTIXZTNZ-UHFFFAOYSA-N 472.574 4.250 0 40 JIAB CCCn1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c2nn(-c3ccccc3)c(=O)c-2c1 9574148 JETSPDJEDIHQHJ-UHFFFAOYSA-N 475.980 4.165 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 9577944 WOKKXOGXJWSCHK-UHFFFAOYSA-N 490.535 4.073 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N2CCS[C@@H]2c2ccccc2F)C1=O 9614043 YUOWIJPOJLBIEW-RCZVLFRGSA-N 463.534 4.020 0 40 JIAB COc1ccc(/C=C/C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1S(=O)(=O)N1CCCCC1 9633054 WVQXEUJBYLTCPT-WUXMJOGZSA-N 484.496 4.420 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1)C2=O 9666298 TUVSLSNCOBGLBR-OAHLLOKOSA-N 474.900 4.275 0 40 JIAB CN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(Cc2cccs2)n1-c1ccccc1 9731100 SGPOTZJWIXOJMG-UHFFFAOYSA-N 492.626 4.442 0 40 JIAB CCCCN1C(=O)[C@](O)(CC(=O)c2cc(OC)ccc2OC)c2cc(Br)ccc21 10059122 JNGQMZQWQYWPFC-QFIPXVFZSA-N 462.340 4.074 0 40 JIAB CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCC(C(=O)Nc2ccccc2)CC1 10109537 QJPOHOCUXISKSL-HHHXNRCGSA-N 471.601 4.400 0 40 JIAB Cc1ccc2sc(N(CCN(C)C)C(=O)CCCS(=O)(=O)c3ccc(F)cc3)nc2c1C 10218851 PNJHZLVQNUPCOK-UHFFFAOYSA-N 477.627 4.201 0 40 JIAB COc1ccc([C@@H]2c3cccn3CCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1OC 12361702 BOJQUQZJFJGTQN-OAQYLSRUSA-N 466.481 4.318 0 40 JIAB COCCNC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc3ccccc3c2=O)cc1 12414612 RQUCBMHFKVDIIY-UHFFFAOYSA-N 477.561 4.252 0 40 JIAB Cc1cccc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1C 12525710 YFUXJWPUJIGJIE-UHFFFAOYSA-N 470.620 4.004 0 40 JIAB CCOc1ccc(-c2n[nH]c(=S)n2CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1 12554725 NHHHGIVYGNAGJN-UHFFFAOYSA-N 472.014 4.317 0 40 JIAB CC[C@H](C)[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(OC)cc1)C(=O)N1CCCCCC1 12558568 GSCYJIGGAGTSPK-YADARESESA-N 465.594 4.495 0 40 JIAB CCN(CC)C(=O)[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1 12751563 ZMAYMMSJPVECFE-HSZRJFAPSA-N 472.607 4.018 0 40 JIAB Cc1c(NC(=O)CN[C@H](c2ccc(F)cc2)c2cccs2)c(=O)n(-c2ccccc2)n1C 12780939 NULXXWKOWCJYSD-HSZRJFAPSA-N 450.539 4.003 0 40 JIAB CCOc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)ccc1OCCOc1ccccc1 12849993 OWOOKTCICYICIF-UHFFFAOYSA-N 453.564 4.240 0 40 JIAB O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nnc(SCc2ccc(Cl)cc2)s1 12950609 XNDICUGOTOBJHP-UHFFFAOYSA-N 457.968 4.292 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(Cc1ccc(C)cc1)C(=O)Cn1nnc2ccccc21 13023459 RLGKREPSLFNLBP-SANMLTNESA-N 484.604 4.210 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C)cc1 13023620 WESNYQNNGQAAQD-VWLOTQADSA-N 470.577 4.214 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Nc3nc4c(s3)CN(Cc3ccccc3)CC4)CC2=O)cc1 13058529 GXQUJVWWSDERLR-HXUWFJFHSA-N 460.603 4.255 0 40 JIAB O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCC[C@H](c2nc3ccccc3s2)C1 13118052 YENPTTXMNKHZCS-SFHVURJKSA-N 481.599 4.388 0 40 JIAB Cc1ccc(N(C(=O)CCC(=O)Nc2nccs2)[C@@H](C(=O)NC2CCCC2)C(C)C)cc1 13503416 CNUZGXZGCSQVAP-JOCHJYFZSA-N 456.612 4.287 0 40 JIAB COCCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccccc1C 13505947 LLLIYQRGPXJCBS-VWLOTQADSA-N 466.603 4.140 0 40 JIAB CCCCN(C(=O)COc1ccccc1)c1nnc(-c2cc(OC)c(OC)c(OC)c2)s1 13510099 ZXQKSPJRYFYIIL-UHFFFAOYSA-N 457.552 4.443 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 13673785 UGQFXZXVBXMCLF-UHFFFAOYSA-N 482.558 4.369 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c2)cc1 13682903 OSXVATHCZKPUFJ-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C[C@H](C)[C@@H]5C4=O)c(C)c3)CC2=O)c1 13857082 ASEBZKKFJKZQKM-BYHUZDBLSA-N 486.568 4.272 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 13944742 XPUGSIFJVOYZGN-SFHVURJKSA-N 467.953 4.418 0 40 JIAB COc1ccc([C@H]2CCCCCN2C(=O)/C=C/c2ccc(OC)c(S(=O)(=O)N(C)C)c2)cc1 14068531 IJMDFOCLNVUBEX-JLOHOZFJSA-N 472.607 4.111 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccco1 14271763 LBVHMEIBWMYMPP-UHFFFAOYSA-N 468.966 4.022 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1 14271937 VILPGWXASUYUEV-UHFFFAOYSA-N 455.210 4.417 0 40 JIAB COc1cccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)c1 14277117 WBQUVKQWYVUWIK-UHFFFAOYSA-N 478.593 4.283 0 40 JIAB CCCCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1 14410861 RZGXKNCVBGVIFN-UHFFFAOYSA-N 479.602 4.359 0 40 JIAB O=C(NCc1cccc(Cl)c1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O 15009311 ORAGJCQXZJWJQI-UHFFFAOYSA-N 452.363 4.405 0 40 JIAB Cc1nc2ccccc2n1CCNC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1 15135908 LWSRUFJBUUVRCF-UHFFFAOYSA-N 482.993 4.253 0 40 JIAB O=C(c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1)N1CCc2sccc2[C@@H]1c1cccs1 15512719 SWDBPWZPCOQIRB-VGOFRKELSA-N 488.656 4.055 0 40 JIAB COc1ccc(CN(C(=O)COC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C2CC2)cc1 19353454 AXMFVQYWRDPGES-UHFFFAOYSA-N 484.350 4.196 0 40 JIAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19867955 GYIIIQFCPPXELM-UHFFFAOYSA-N 471.804 4.283 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2cc3cccc(C)c3[nH]c2=O)N2CCc3ccccc3C2)cc1 19941519 IDZGFEIDVKWKOB-HHHXNRCGSA-N 492.583 4.028 0 40 JIAB O=C(Nc1ccccc1C(F)(F)F)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1 20007928 POMWDGCVOFFPFV-FQEVSTJZSA-N 466.456 4.373 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1)c1ccccc1 20480946 OHFBTCRIUYHARG-PKTZIBPZSA-N 470.978 4.081 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 20488712 QPRBSZKCOIZRNM-CYFREDJKSA-N 452.576 4.064 0 40 JIAB COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(OC)cc2)c1 21577338 AFXBRMSBQZUQIE-XNTDXEJSSA-N 499.567 4.096 0 40 JIAB Cc1ccc(F)cc1NC(=O)CN1N=C(c2ccccc2F)c2cc(Cl)ccc2S1(=O)=O 21942638 UKWHGCOCHYCBFA-UHFFFAOYSA-N 475.904 4.322 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(N(C)C)c4ccccc34)C2)cc1 22258892 SAKVJWYZSZMDPY-LJQANCHMSA-N 451.592 4.254 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nc3c(s2)CN(C)CC3)cc1OC 23608455 WWPYLWHXRLLWMH-UHFFFAOYSA-N 475.574 4.253 0 40 JIAB Cc1nn(C)c(C)c1NC(=O)[C@H](C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1 25467145 KMZJZDVJIKULTN-AWEZNQCLSA-N 453.593 4.262 0 40 JIAB O=C(NCc1ccc(CN2CCOCC2)cc1)C1(c2ccc(Br)cc2)CCCC1 26303537 IVBUYOKZKJKBDP-UHFFFAOYSA-N 457.412 4.410 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc1C(=O)N1CCCC1 30756757 RFALFISCXKEHMB-RUZDIDTESA-N 464.587 4.308 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(Cn3ccnc3C)cc2)cc1OC 30942056 WJJNIDZOGOMXQC-UHFFFAOYSA-N 498.583 4.482 0 40 JIAB O=C(Nc1cc(Br)ccc1Br)[C@@H]1CC(=O)N(CCc2ccccc2)C1 31950644 LBXXAMQUPHQJNG-CQSZACIVSA-N 466.173 4.241 0 40 JIAB Cc1ccc(N2C(SCc3ccc(Br)cc3)=N[C@H]3CS(=O)(=O)C[C@H]32)cc1C 32640845 CSHYWAATGQAHSO-RBUKOAKNSA-N 465.438 4.341 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 32908654 JDIQZQYIMNZJCM-GOSISDBHSA-N 471.623 4.339 0 40 JIAB Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 33325641 ASZNTBGGIXDPET-HXUWFJFHSA-N 453.564 4.258 0 40 JIAB Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)cc3F)n2C)cc1 35362220 BGRUZLMPIPRMSM-UHFFFAOYSA-N 465.348 4.335 0 40 JIAB CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cc(OC)cc(OC)c2)nc1O 35378018 ZCQSCLXKMQRGGK-LJQANCHMSA-N 497.577 4.119 0 40 JIAB CCOC(=O)C1=C(CN2CCCCC[C@@H]2c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccco1 36394309 DXNUCWMGAMRILS-OFNKIYASSA-N 453.539 4.077 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)CNC(=O)NCc1ccc(F)cc1 40040458 RUELAIPBANUDOU-SFHVURJKSA-N 462.525 4.097 0 40 JIAB Cc1ccc(Cl)cc1N(CC(=O)NCCSCc1ccc(Cl)cc1)S(C)(=O)=O 44791503 SAIVYKPHHWWVKQ-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)cc2)c2ccc(C)cc2)cc1 44839416 IFABEEFYCWAQIL-FQEVSTJZSA-N 482.602 4.475 0 40 JIAB Cc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)Nc3cccc(F)c3)n2)cc1 46079358 UIIRAINWOQWKGH-UHFFFAOYSA-N 456.477 4.249 0 40 JIAB O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ccccc21)Nc1cc(Cl)cc(Cl)c1 51357934 HXWFMWAMBDAROH-UHFFFAOYSA-N 472.303 4.296 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)Cn1c(=O)n(Cc2cccc(Cl)c2)c(=O)c2ccccc21 57472949 OYFZFJYGSVZUHX-LJQANCHMSA-N 475.976 4.002 0 40 JIAB CCCN1Cc2ccc(NC(=O)c3cccc(S(=O)(=O)NCc4cccs4)c3)cc2C1 58158943 WQDTZGHACSSRMB-UHFFFAOYSA-N 455.605 4.205 0 40 JIAB Cc1ccnc(NC(=O)CN(C)C(=O)c2sc(NC(=O)c3ccccc3Cl)cc2C)c1 58406965 HXTSBXBLFDJLQG-UHFFFAOYSA-N 456.955 4.376 0 40 JIAB CC(C)(C)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1ccccc1)O2 64985455 MAQMFQSGATUZJD-XMMPIXPASA-N 464.587 4.257 0 40 JIAB CCOC(=O)c1sc2nc(C)nc(N3CCC[C@@H](CN(C)Cc4cccnc4)C3)c2c1C 69367966 VVZOPAAFJYYHQF-IBGZPJMESA-N 453.612 4.228 0 40 JIAB Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)c(C)c1 89568851 ZJJJYIFAOZAIBB-UHFFFAOYSA-N 493.629 4.349 0 40 JIAB Cc1cccc(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)c1 89669045 OFAMKCXUMDEUFA-UHFFFAOYSA-N 491.491 4.183 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@H](c4ccc(F)cc4)[C@@H]3C2=O)cc1 100556219 MKVKUCLVLAUIQG-BDTNDASRSA-N 480.879 4.317 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]3ON2c2ccccc2)cc(OC)c1OC 102759006 MUUZFFUDOQWBMA-CQOQZXRMSA-N 494.931 4.417 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1cc(C)cc(C)c1)Cc1ccccc1 107809325 OZZYFDMKOZYDCP-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 222840127 QMEFTHHLIYEUIJ-SFHVURJKSA-N 464.949 4.345 0 40 JIAB COc1cccc(-c2noc(CNC(=O)/C(=C/c3cccs3)NC(=O)c3cccc(C)c3)n2)c1 222864302 YUXCLLNZTYTWAY-STZFKDTASA-N 474.542 4.202 0 40 JIAB O=C(NCc1cccc2ccccc12)[C@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 222890143 ZYNDGDYAVZMIJR-NRFANRHFSA-N 456.995 4.351 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCc2cccnc2)cc1 222998130 VUJCZXDOIVNTIO-GOSISDBHSA-N 451.954 4.020 0 40 JIAB CCOCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 223064836 XCBKFOYKSFAUSE-MHZLTWQESA-N 458.602 4.412 0 40 JIAB CCCC[C@@H](CC)CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1 224366092 SZJXMINJKKDUPZ-QGZVFWFLSA-N 473.477 4.324 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2C[C@@H]2CCCO2)c1 224834467 WATOWVOXSDIOOV-GKVQRAMASA-N 464.591 4.256 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCSc2ccccc2)cc1OC 224854013 RQGMLKLTHPCUEX-SILNSSARSA-N 468.600 4.445 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1ccc(Br)cc1F)S(C)(=O)=O 224893410 OAQSGPLWECNOKI-OAHLLOKOSA-N 465.429 4.467 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O 224991739 DPRDCGGIVHLEKC-UHFFFAOYSA-N 479.602 4.050 0 40 JIAB CCCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCc1ccc(OCC)c(OCC)c1 225065663 WHORAGRUBVAVOL-NRFANRHFSA-N 454.611 4.403 0 40 JIAB CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 225113940 HYNFXTDNMSNYKE-CQSZACIVSA-N 478.621 4.236 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c2ccccc2O1 225543870 VCKCFQFYGNONID-FQEVSTJZSA-N 460.596 4.194 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1cc(OC)cc(OC)c1 225631757 ZIFOUMVMWCKZLN-GAJHUEQPSA-N 477.001 4.458 0 40 JIAB C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 225780444 BNSAKIYTNIZVNW-LLVKDONJSA-N 450.866 4.161 0 40 JIAB COc1ccc(OCC(=O)N2[C@@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3C(C)=O)cc1 257302205 SBYJXKRRBKOEJS-SVNGMSFNSA-N 462.590 4.076 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2Cl)cc1 408583798 KGGGZVUUJOXQDK-UHFFFAOYSA-N 494.997 4.099 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1Cl 408591959 MPXASMCWDUYLPS-UHFFFAOYSA-N 458.967 4.187 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1 408647820 XOOKFSFFZUMGMD-NIKGAXFTSA-N 499.350 4.408 0 40 JIAB Cc1cccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)c(Br)cc3C)CC2=O)c1 408657246 OOBLIYMGWYXYKZ-CQSZACIVSA-N 479.758 4.254 0 40 JIAB COC(=O)c1c(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)sc2c1CCCC2 408705981 SAOAERQGZRVOQU-UHFFFAOYSA-N 478.636 4.215 0 40 JIAB O=C(COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1)Nc1ccc(F)cc1 409064744 FTKMYDGPLMYXIH-LPYMAVHISA-N 463.440 4.075 0 40 JIAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3 524731836 MCUYECLIPLYPSA-HFZDXXHNSA-N 496.648 4.180 0 40 JIAB biogenic COc1ccc(NC(=O)C2(N(C=O)CCc3c[nH]c4ccccc34)CCSCC2)c(OC)c1 575443877 PXMANWNKEQTVGZ-UHFFFAOYSA-N 467.591 4.091 0 40 JIAB COc1ccc2[nH]c(CN3CCOc4ccccc4Oc4ncccc4C(=O)N(C)CC3)cc2c1 643569685 QFMZIJKYBHTDDW-UHFFFAOYSA-N 472.545 4.330 0 40 JIAB CC(=O)N1CCCCCCCN(Cc2cccnc2)Cc2cc(C(=O)NCc3noc(C)n3)ccc21 643570944 NIUWEYYVKGUONN-UHFFFAOYSA-N 490.608 4.022 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(S(=O)(=O)c4cccnc4)CC3)CO[C@H]21 2037844303 SJHQEOHILIWGJF-RBBKRZOGSA-N 472.607 4.200 0 40 JIAB COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)Cc2ccccc2Cl)ccc1-n1cnnn1 934096 OHNLZUIWTCKRNR-UHFFFAOYSA-N 483.981 4.024 0 40 JIAB O=C(Nc1ccc(I)cc1C(=O)NC[C@@H]1CCCO1)c1ccc(Cl)cc1 1017538 OKGIUQCTGFOHOO-HNNXBMFYSA-N 484.721 4.106 0 40 JIAB COc1ccc2cc([C@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)c(=O)[nH]c2c1 1224834 IRJAXHFBTWBDGI-XMMPIXPASA-N 456.550 4.181 0 40 JIAB Cc1cccc(C(=O)Nc2ccc(NC(=O)CSc3nnc(-c4ccncc4)n3C)c(C)c2)c1 1338840 AQCIRSKMLJHSIK-UHFFFAOYSA-N 472.574 4.477 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C3CC3)cs2)cc(OC)c1OC 1366354 VOESSQYRBGXNLK-UHFFFAOYSA-N 479.558 4.387 0 40 JIAB COc1cccc(N2CCN(C(=O)c3cnn4c3N[C@H](c3ccco3)C[C@@H]4C(F)(F)F)CC2)c1 2194675 BZZBSTSWUJILQC-AZUAARDMSA-N 475.471 4.107 0 40 JIAB Cc1ccc(C)c(S(=O)(=O)c2c(N)n(CCCOC(C)C)c3nc4ccccc4nc23)c1 2421661 AXAZSWRHFHEORR-UHFFFAOYSA-N 452.580 4.431 0 40 JIAB COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccc(C)cc3)c3nc4ccccc4nc23)cc1 2440629 NUYJXJKLROKCHR-UHFFFAOYSA-N 458.543 4.365 0 40 JIAB C[C@@H](c1ccccc1)n1c(SCC(=O)NC(=O)NCc2ccccc2)nc2ccccc2c1=O 2662111 IWCZPDYKVIKVMO-SFHVURJKSA-N 472.570 4.124 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)cc2)no1 2762698 HHGHTDYDAUGZKF-UHFFFAOYSA-N 471.466 4.347 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 3202730 TWDNBOSJRPGHGP-UHFFFAOYSA-N 483.571 4.199 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(C(=O)c3ccc(C(F)(F)F)cc3)o2)c1 3215385 FQKRRXINHFEYHB-UHFFFAOYSA-N 453.442 4.017 0 40 JIAB COc1ccc2c(c1)c(CC(=O)OCC(=O)Nc1nccs1)c(C)n2C(=O)c1ccc(Cl)cc1 3320590 ISILEYAEXDDPLL-UHFFFAOYSA-N 497.960 4.481 0 40 JIAB COc1ccc(Cl)cc1-c1ccc(/C=C2\SC(=N)N(c3nonc3NC(C)=O)C2=O)o1 3868479 DEMOATFKYBGYEY-XEAYVHJQSA-N 459.871 4.006 0 40 JIAB CCc1nnc(NC(=O)CSc2nnc(COc3ccc(C)cc3)n2-c2ccccc2)s1 4092994 RLTCWHQPBXJDDC-UHFFFAOYSA-N 466.592 4.299 0 40 JIAB COc1ccc(Br)cc1CN(C)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 8719057 SJRIRAKZMZKSGY-UHFFFAOYSA-N 495.439 4.213 0 40 JIAB O=C([C@H]1CCCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C1)N1CCC(O)CC1 8766680 RLODMBPUCVQTSM-SFHVURJKSA-N 465.981 4.048 0 40 JIAB COC(=O)c1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)C2CC2)cc1 8829125 AKAHVJKOOIJHRE-HSZRJFAPSA-N 454.592 4.258 0 40 JIAB CC(C)OCCCNC(=O)c1c(N)n(-c2cccc(Br)c2)c2nc3ccccc3nc12 8836704 UVQXFDCKCNMJEE-UHFFFAOYSA-N 482.382 4.463 0 40 JIAB COCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)sc2c1CCCC2 8869640 KCCDJSYHCLOYBJ-UHFFFAOYSA-N 474.966 4.405 0 40 JIAB Cc1cc(O[C@H](C)C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)ccc1Cl 9191034 QUXMHXOLFPBNSU-WBVHZDCISA-N 456.391 4.285 0 40 JIAB CCc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C 9283356 MRDZCEOEETUIHG-UHFFFAOYSA-N 460.596 4.228 0 40 JIAB COc1ccc(OC)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12 9427568 DGNOKRKFQHMLLW-UHFFFAOYSA-N 475.592 4.131 0 40 JIAB O=S(=O)(NC[C@@H](Sc1nnnn1-c1ccccc1)c1ccccc1)c1ccc(Cl)s1 9442013 IRVZWVZQZFZMQF-MRXNPFEDSA-N 478.024 4.189 0 40 JIAB O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9446365 NTJGZRQLEQHCFQ-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB O=C(COc1ccc(OCc2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 9579916 YJDTWJJQTHYQRS-UHFFFAOYSA-N 466.559 4.068 0 40 JIAB Cc1cccc(NC(=O)c2ccccc2NC(=O)[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1 9619119 KVWPHPAFRMCEMQ-SFHVURJKSA-N 471.513 4.010 0 40 JIAB CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nc2sc3c(c2c1=O)CCCC3 9631194 WUDYBVYGQQHGBP-CYBMUJFWSA-N 470.620 4.138 0 40 JIAB Cc1cc(I)ccc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12 9666020 RVUBOOCCWQZLPW-UHFFFAOYSA-N 462.287 4.195 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN(C)Cc1cnn(-c2ccccc2)c1 9745954 OCHIVEZEOHDJCR-UHFFFAOYSA-N 499.571 4.212 0 40 JIAB COc1cc(-c2ccc(SCC(=O)Nc3ccc(C(C)=O)cc3)nn2)cc(OC)c1OC 10220844 XKTSUQYWBYCNBE-UHFFFAOYSA-N 453.520 4.103 0 40 JIAB COC(=O)c1ccc(Cl)c(NC(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)c1 10314645 UOOICZCGEKAQFJ-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COCCCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2c1=O 10916966 BOTWBZHQGQKQGM-UHFFFAOYSA-N 462.369 4.419 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccc(Cl)cc4)[C@@H](c4ccco4)[C@H]3C2=O)cc1 12017532 HNJRRLPWIAKGJM-HKBOAZHASA-N 466.877 4.161 0 40 JIAB O=C(CSC1=Nc2c(cnn2-c2ccccc2)C2=NCCCN12)Nc1ccccc1Cl 12322026 SRXJRTZNLUGPTG-UHFFFAOYSA-N 450.955 4.351 0 40 JIAB COc1ccccc1CNC(=O)Cn1c(C)cc(C)c(-c2nc(-c3cccc(Cl)c3)no2)c1=O 12415527 OVBRCHXEEGJRKY-UHFFFAOYSA-N 478.936 4.161 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)n2Cc2ccco2)cc1 12494341 IQKBRIBFSAYASJ-UHFFFAOYSA-N 496.618 4.358 0 40 JIAB CCN(C(=O)CSc1ncc(-c2ccccc2)n1-c1cc(C)cc(C)c1)[C@H]1CCS(=O)(=O)C1 12627420 SFPHKDLCCMTPQS-NRFANRHFSA-N 483.659 4.284 0 40 JIAB COC[C@@H](C)n1c(S[C@@H](C(=O)Nc2ccc(OC)cc2)C(C)C)nc2ccccc2c1=O 12722957 WAPXWIZOPIIBCO-IIBYNOLFSA-N 455.580 4.368 0 40 JIAB COc1cccc([C@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)N2CCCC2)c1 12888905 MMGMLTMJKLHQPP-SANMLTNESA-N 458.558 4.258 0 40 JIAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4ccc5oc(=O)ccc5c4)c12)OC(C)(C)CC3 12892129 MUOQKCBZAVUBPZ-UHFFFAOYSA-N 461.470 4.329 0 40 JIAB biogenic COc1ccc(CN2CCCN(S(=O)(=O)c3ccc(Cl)cc3C(F)(F)F)CC2)cc1 12997938 ZRACSVYWVMFLTP-UHFFFAOYSA-N 462.921 4.264 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N[C@H](C)c1ccccc1Cl 13030279 KFPJCQCPPQMNDM-CQSZACIVSA-N 452.780 4.159 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(O)cc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13032388 ITJVZRGYTULPRM-VWLOTQADSA-N 471.561 4.216 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)n2CC(C)C)cc1 13112275 DYFQPOZOTIJCPM-UHFFFAOYSA-N 499.662 4.380 0 40 JIAB CCc1ccccc1N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)CC1=O 13112795 WOIRNTVXBCWIOJ-IRFCIJBXSA-N 483.634 4.192 0 40 JIAB O=C1CSc2ccc(C(=O)OCC(=O)N(CCc3ccccc3)Cc3ccccc3)cc2N1 13131779 NMSDVIGWVMBAFY-UHFFFAOYSA-N 460.555 4.159 0 40 JIAB Cc1ccc(-c2nnc([C@@H](C)Sc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1 13163423 QHDNQICWCVJVDW-GOSISDBHSA-N 462.579 4.375 0 40 JIAB COc1ccc(-c2nnc(Sc3nc(CN4CCOCC4)nc4sc(C)c(C)c34)o2)cc1 13163674 PDCTWHJIQROINB-UHFFFAOYSA-N 469.592 4.350 0 40 JIAB O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1csc(-c2ccc(F)cc2)n1 13164726 CTTBZLGCCNHHKI-UHFFFAOYSA-N 472.501 4.090 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cccc(C)c2[nH]c1=O 13495279 IFZYCFWZUCGFEA-VWLOTQADSA-N 479.588 4.420 0 40 JIAB CCN(CC)c1ccc(-c2nnc(SCC(=O)Nc3ccc(OC)cc3OC)n2C)cc1 13877281 HFHDXKNWEIJIJS-UHFFFAOYSA-N 455.584 4.076 0 40 JIAB Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(Br)cc2F)c2c(C)nn(C)c2n1 13961241 CXPCIAIBUNJGEZ-UHFFFAOYSA-N 471.334 4.448 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)NCCSCc2ccc(Cl)cc2)S(C)(=O)=O)cc1C 14155795 NQBUPEFNCBTARD-KRWDZBQOSA-N 455.045 4.161 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)[C@@H]1CCCN(C(=O)c2ccco2)C1 14253190 WQPZVSWMYALEGX-HXUWFJFHSA-N 472.520 4.440 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)NC3CC3)c3ccccc3C2=O)cc1 18213460 JSVYIBZURXPBFA-ULJHMMPZSA-N 495.535 4.396 0 40 JIAB Cc1n[nH]c(O)c1[C@H](c1cc(Br)c(C)c(Br)c1)c1c(O)n[nH]c1C 19684127 KWVMCRNOEMNVRA-UHFFFAOYSA-N 456.138 4.174 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1c(C)cccc1C 20009543 MSLWJZSRTXJPDY-FQEVSTJZSA-N 472.994 4.494 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c2ccc(C)cc2)cc1 20012604 ILZUWBVGRCRHII-NRFANRHFSA-N 466.603 4.380 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)CSc4ccccc4)cc3)CC2)c1 20411654 CBMCHCVNCSTUGH-UHFFFAOYSA-N 491.613 4.397 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 20454904 DCYKDXIYULXFNL-INIZCTEOSA-N 450.988 4.404 0 40 JIAB CCOC(=O)c1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 21099953 BRFZWRJWUPUNKR-UHFFFAOYSA-N 472.501 4.403 0 40 JIAB COc1cc(NC(=O)Nc2ccccc2OCc2cc(=O)n3cc(C)ccc3n2)cc(OC)c1 21156985 WIKFMWAXGXLWPE-UHFFFAOYSA-N 460.490 4.243 0 40 JIAB COc1ccc(NC(=O)COc2ccc(C(=O)NCC3(N(C)C)CCCCCC3)cc2OC)cc1 21200601 OUEFRNATFGCNFU-UHFFFAOYSA-N 483.609 4.106 0 40 JIAB Cc1ccccc1-c1cc(C(=O)N2CCN(Cc3ccncc3)CC2)c2cnn(C(C)C)c2n1 22140677 UASVPNCUMVBQGP-UHFFFAOYSA-N 454.578 4.341 0 40 JIAB CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(COC(=O)CN2CCCCCC2=O)cs1 23583075 OZXAYQXPXBZLKR-UHFFFAOYSA-N 469.485 4.292 0 40 JIAB CN1C(=O)N(CC(=O)N(C/C=C/c2ccccc2)c2ccc3c(c2)OCCO3)C(=O)C12CCCCC2 24592903 CFEQWFSSXPTZHG-DHZHZOJOSA-N 489.572 4.101 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCSc3ccc(Cl)cc3)CC2)c1 24611922 RASQEDMGVGLCTP-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB O=C(NCCC(=O)N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1)c1ccoc1 24774176 XZJYPIJNYWBBSC-UHFFFAOYSA-N 457.983 4.126 0 40 JIAB C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(c2nc3cc(Cl)ccc3s2)CC1 25036541 KHDURPIDZNJOFO-LBPRGKRZSA-N 455.971 4.326 0 40 JIAB O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)NC[C@@H]1CCCO1 25397373 RQNURFAUUIUZII-GNNUASRNSA-N 471.513 4.137 0 40 JIAB O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccccc1-c1ccc(CN2CCCC2)cc1 26402373 ZYOZLPITXHACMH-UHFFFAOYSA-N 452.558 4.045 0 40 JIAB CCCOc1ccc(/C=c2/sc3nc(-c4cc5ccccc5cc4OC(C)=O)nn3c2=O)cc1 26687329 ZIABITRAVJYWHQ-YDZHTSKRSA-N 471.538 4.233 0 40 JIAB COc1ccc(CNC(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)c2nnn[nH]2)cc1 27562040 MMRXDKROUVKMHC-XDHOZWIPSA-N 480.322 4.088 0 40 JIAB CCOc1ccc(NC(=O)c2cc(-c3ccccc3OC)on2)cc1S(=O)(=O)N(CC)CC 30037679 NNNDLOPKRYPYAW-UHFFFAOYSA-N 473.551 4.032 0 40 JIAB COc1ccc(-c2noc(CCCC(=O)N3CCCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1 30679524 ULNBISNWGUPUSM-UHFFFAOYSA-N 489.498 4.221 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nnc1[C@@H](C)NC(=O)c1ccccc1F 33571838 RHTPVXXPOGVKQM-MRXNPFEDSA-N 455.559 4.276 0 40 JIAB COC(=O)c1cccc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)c1C 33667413 XGQSOWXISQLZBX-UDWIEESQSA-N 461.474 4.284 0 40 JIAB COc1ccc(CNC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccc(OC)cc4)c(=O)c32)cc1 35400051 UFSFXZQKIBMFIZ-UHFFFAOYSA-N 496.567 4.042 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)COC(=O)Cc2ccc(F)cc2)nc1C 39585267 DCLFWXCDSAGDFS-UHFFFAOYSA-N 470.522 4.086 0 40 JIAB CCc1ccc(NC(=O)c2nc(-c3ccco3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)cc1 41104892 SYMXHFMFVBHCEH-SFHVURJKSA-N 464.547 4.174 0 40 JIAB Cc1ccccc1N1C(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2C1=O 43809568 XBYIOWZSURIWMD-UHFFFAOYSA-N 453.542 4.144 0 40 JIAB COC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)cc1 44838634 TZQVLTLYONALDS-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1ccc([C@@H](CN2CCOCC2)NC(=O)/C=C/c2ccccc2OCc2csc(C)n2)cc1 48365567 NYYYAXNKXPSVBE-QXJBOHEXSA-N 493.629 4.242 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 101164491 OMVDDJCIMLLNGX-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB O=C(CNc1ccc(CN2C(=O)Cc3ccc(Cl)cc32)cc1)Nc1ccccc1C(=O)NC1CC1 103985935 FBFSJODCZACHOR-UHFFFAOYSA-N 488.975 4.372 0 40 JIAB CC1(C)NC(=O)N(CC(=O)N2N=C3/C(=C\c4cccs4)CCC[C@H]3[C@H]2c2cccs2)C1=O 104307293 ZKBXACJCXDKYAN-CASPYFOFSA-N 468.604 4.263 0 40 JIAB O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)N2CCc3ccccc32)C1 105670533 MRROJARUNWGRBC-FCEUIQTBSA-N 495.023 4.308 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 222688832 XFZFOOLRRYERNK-KRWDZBQOSA-N 452.532 4.058 0 40 JIAB CC[C@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)cc1 223137647 WBDRCHHOAVCFRA-GOSISDBHSA-N 453.764 4.035 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Br)c(Cl)c1)c1ccccc1F 223428137 GGVPABACYIPNFH-UHFFFAOYSA-N 463.756 4.427 0 40 JIAB CCc1ccc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)cc1 223635605 SWWFZUIBFBZHGW-UHFFFAOYSA-N 454.592 4.144 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc2c(c1)OCO2 223670517 FANTUCABYJVBHB-NRFANRHFSA-N 454.567 4.079 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 223693908 VNSAEEWRQSULMS-UHFFFAOYSA-N 465.015 4.231 0 40 JIAB Cc1cccc(OCCNC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 224152229 SVNCYYRQVVUOJI-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB CCc1ccc(CC)c(CNC(=O)CN(c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)c1 224378253 ZMQOHNDLKYWIGL-UHFFFAOYSA-N 480.630 4.473 0 40 JIAB Cc1cccc(OCCNC(=O)c2ccc(CN(c3c(C)cccc3C)S(C)(=O)=O)cc2)c1 224653958 HXPHHPDVZNXKLH-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB COc1cccc(OCCNC(=O)c2ccc(CN(c3ccccc3Cl)S(C)(=O)=O)cc2)c1 224671130 GQHHBIKYXMCDCN-UHFFFAOYSA-N 488.993 4.124 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl 224696081 OQTZGDPZVJYQKG-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3ccccc3)cc2)S(C)(=O)=O)cc1 224748486 HWCNBSCTNFLHMN-UHFFFAOYSA-N 452.576 4.024 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)sc(=O)n4C)cc2C)cc1 225041098 INDUYPGPNZOTBE-UHFFFAOYSA-N 467.572 4.270 0 40 JIAB COc1cc(CNC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2C)cc(OC)c1OC 225273396 ICQHEXQXOFAXLQ-ZHZULCJRSA-N 466.559 4.170 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC)c(Br)c1 225401191 ORACXAGOEFHJHL-AWEZNQCLSA-N 467.791 4.207 0 40 JIAB Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(NS(C)(=O)=O)c(C)c2)s1 225444821 QVLAIHHXLJNMPF-WOJBJXKFSA-N 458.634 4.309 0 40 JIAB O=C(CN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(O)cc1)Nc1ccccc1 225512101 FYQUGWATHSVNOO-LOSJGSFVSA-N 469.570 4.189 0 40 JIAB COc1ccccc1Cc1cc(C(=O)N2CCC[C@H](c3cncc(-c4nc(C)c[nH]4)n3)C2)ccn1 257218009 DBMXRTBJQAFBAY-NRFANRHFSA-N 468.561 4.189 0 40 JIAB CNC(=O)c1cccc([C@H]2CN(Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)c1 257287090 POMKPCDEJOUCFW-AREMUKBSSA-N 457.574 4.127 0 40 JIAB COc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2cc(C)ccc2OC)cc1 260734078 FVPLEQJLCCYRNY-LJQANCHMSA-N 480.586 4.185 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1C(C)C 260949556 XTQFNOWDAZCKLJ-MRXNPFEDSA-N 483.030 4.432 0 40 JIAB O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C(=O)Nc1ccc(Br)cc1 408561722 KLYPTDICSMRZRL-UHFFFAOYSA-N 490.741 4.297 0 40 JIAB COc1cc(CNc2ccc(Cl)cc2Cl)cc(I)c1OCC(N)=O 408602982 ABNLMMNZLOVDNQ-UHFFFAOYSA-N 481.117 4.083 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3C(=O)NCc3ccc(F)cc3)CC2=O)cc1C 408615936 UPBLJZVOKXDIPJ-FQEVSTJZSA-N 459.521 4.364 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(OCC)cc2)cc1 408661105 BCFCMALBNHSZGF-UHFFFAOYSA-N 484.549 4.333 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccccc2OCC)cc1 408661692 BVNUXVLPHIKNPO-UHFFFAOYSA-N 484.549 4.333 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4cccc(C(F)(F)F)c4)cc3)C(=O)[C@@H]12 408668635 VGAIJQMXHQSJIB-MMACOIQUSA-N 486.446 4.203 0 40 JIAB Cc1ccc(C2=S=C(NC(=O)c3ccc(N(Cc4ccccc4C)S(C)(=O)=O)cc3)N=N2)cc1 408717963 YCDXEFROZORAIR-UHFFFAOYSA-N 492.626 4.464 0 40 JIAB O=C(c1ccccc1)N1CCC(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC1 408969544 PWMHZIXTRKVLBW-UHFFFAOYSA-N 467.613 4.473 0 40 JIAB O=C(Nc1ccc(Cl)c(Br)c1)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 409003262 ROMJJDFAKXGGCC-INIZCTEOSA-N 451.704 4.369 0 40 JIAB CCn1c(CNC(=O)Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)c(Cl)c1 409150624 CYZVLNYMYDLNOT-UHFFFAOYSA-N 478.405 4.195 0 40 JIAB COc1cc(C2=N/C(=C\c3ccccc3OC(=O)c3ccccc3)C(=O)O2)ccc1OC(C)=O 409189909 KNRVWQIBRRMHCQ-ZHZULCJRSA-N 457.438 4.184 0 40 JIAB Cc1nc2ccc(C(=O)N3CCC4(CCCCc5ccccc5OC[C@@H](C)NC4=O)CC3)cc2[nH]1 643571356 IKMQYFXRMQMYNB-LJQANCHMSA-N 474.605 4.404 0 40 JIAB Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1C(C)C 1542984403 HBRDIGIIKSCKOS-UHFFFAOYSA-N 464.524 4.209 0 40 JIAB CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 687479 DFTKBLIXXDYJCN-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1cc(C)ccc1C 707281 AZIAHCPAHLSNSI-OYKKKHCWSA-N 485.565 4.100 0 40 JIAB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 3219603 DUJWBHNRNRRBCQ-UHFFFAOYSA-N 456.454 4.435 0 40 JIAB COc1ccc(NC(=O)COc2ccccc2C(=O)NC[C@H](c2ccccc2)N(C)C)cc1Cl 3292819 PWSLNADMFIPTSL-JOCHJYFZSA-N 481.980 4.399 0 40 JIAB O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NCc1ccc2c(c1)OCO2 3360313 XRYBSVLGOXABNS-UHFFFAOYSA-N 482.949 4.377 0 40 JIAB C[P@@](=O)(CCCCN1C(=O)c2ccccc2C1=O)OCCCCN1C(=O)c2ccccc2C1=O 3851919 YCYHQRJUQUTZHN-UMSFTDKQSA-N 482.473 4.064 0 40 JIAB biogenic Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C 6442328 QZYRVUAUHYZOJG-RDGATRHJSA-N 490.652 4.446 0 40 JIAB CCOc1ccccc1NC(=O)[C@H]1O[C@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]12 6631542 BRHCYBCSCYNYAA-WGNYYXNJSA-N 473.566 4.269 0 40 JIAB CC(=O)c1ccc(OC(=O)[C@@H]2O[C@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@H]32)cc1 8433172 MGGJRQLYRZQVQO-NBTNLBJRSA-N 472.534 4.040 0 40 JIAB O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccccc1C(F)(F)F 9056593 RCMINTYTCTUIPI-UHFFFAOYSA-N 462.515 4.071 0 40 JIAB COc1c(C(=O)NC(=S)Nc2ccc(C(=O)O)cc2)cc2ccccc2c1Br 9064825 ZBJPHPPDJPHZRJ-UHFFFAOYSA-N 459.321 4.436 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2cn(CC(=O)N3CCCC3)c3ccccc23)c1 9118288 ZGGMGLXUIQNVJW-UHFFFAOYSA-N 453.564 4.012 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](CCSC)C(=O)Nc2ccc(-c3ccccc3)cc2)cc1 9128281 SAIHFVKVNLTYCS-QHCPKHFHSA-N 470.616 4.401 0 40 JIAB O=C(COc1ccccc1)Nc1nc(-c2csc(NC(=O)COc3ccccc3)n2)cs1 9404163 WYDOSTKVUHMICY-UHFFFAOYSA-N 466.544 4.302 0 40 JIAB COc1ccc2cc([C@]3(C)NC(=O)N(CC(=O)c4cc(C)n(C[C@@H]5CCCO5)c4C)C3=O)ccc2c1 9494094 DBWLYHRJLMFVIL-FIPFOOKPSA-N 489.572 4.096 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N(CC)CC)c3ccccc23)cc1 9519381 KWYBTDZFNWLJSZ-UHFFFAOYSA-N 477.561 4.288 0 40 JIAB CC(=O)NCc1ccc(C(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)o1 9588521 NGPODJLUQZBTPP-FMIVXFBMSA-N 475.526 4.269 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)Cc1coc2cc(OC)ccc12 9662609 NNWVEGSZMYERQK-UHFFFAOYSA-N 454.523 4.257 0 40 JIAB Cc1cc(C(=O)CSc2nnc3n2CCCCC3)c(C)n1C[C@H]1COc2ccccc2O1 9754529 JNCUHNKBLHEZRV-SFHVURJKSA-N 452.580 4.238 0 40 JIAB C[C@@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1)c1cccs1 9789360 PZRXQBHZSUUVTN-DNVCBOLYSA-N 470.620 4.052 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCCC2)cc1 9819849 COXCXZPIFHRRIU-UHFFFAOYSA-N 493.629 4.046 0 40 JIAB O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc2[nH]c3c(c2c1)CCCC3 9982016 FVUKDXNPQQLCKS-UHFFFAOYSA-N 452.308 4.174 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)cc1 10448550 DVEUWNUFERYKDQ-UHFFFAOYSA-N 452.576 4.214 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 10767158 HIWVNKGGZYWBFW-JTQLQIEISA-N 459.977 4.190 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NCc1ccco1)c1ccccc1 12487258 ORPHRFLBAFGNPX-VWLOTQADSA-N 471.513 4.002 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)cc1 12521132 IEKFEWMZTYVFGC-QHCPKHFHSA-N 483.590 4.046 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC[C@@H](c2ccco2)N2CCCCC2)ccc1C 12526391 ACVHOBVAKAQXRM-QFIPXVFZSA-N 497.617 4.354 0 40 JIAB CN1CCC2(CC1)C[C@H](NC(=O)CSc1nccn1-c1cccc(F)c1)c1ccccc1O2 12540583 CMQIJKKYGTWAOD-NRFANRHFSA-N 466.582 4.208 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(-n2cnc3ccccc32)cc1 12543830 BLNLRIUUJXNRQW-UHFFFAOYSA-N 463.335 4.465 0 40 JIAB COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 12685066 CCYGWVFEXKHOIJ-XMMPIXPASA-N 498.626 4.188 0 40 JIAB CCc1ccccc1NC(=O)CN(C)C(=O)[C@@H](C)Sc1nnc(-c2ccc(OC)cc2)n1CC 12776509 RCOVVVSDQZPNEA-QGZVFWFLSA-N 481.622 4.114 0 40 JIAB CN(CC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1)C(c1ccccc1)c1ccccc1 13061962 VOZHQVUZDSOFFQ-XMMPIXPASA-N 454.636 4.056 0 40 JIAB Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)c1C 13109456 WPFJSNJPFVWLDX-SGQUHAKNSA-N 470.953 4.345 0 40 JIAB CCN(C(=O)c1ccc(OC)c(S(=O)(=O)NC(C)(C)C)c1)c1nc2c(C)cccc2s1 13110117 BBDLORSZHGSUAU-UHFFFAOYSA-N 461.609 4.357 0 40 JIAB Cc1cc(C)cc(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2OCC(F)(F)F)c1 13149004 YDSXCLQUNYRGPZ-UHFFFAOYSA-N 456.486 4.281 0 40 JIAB Oc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1 13151211 VYVKXMZQZSGWEY-VWLOTQADSA-N 497.628 4.143 0 40 JIAB COc1ccccc1N1CCN([C@H](c2ccc(F)cc2)c2nnnn2C2CCCCC2)CC1 13503742 VPTZVBQNZJICLH-XMMPIXPASA-N 450.562 4.238 0 40 JIAB CC[C@H](C)[C@H](NC(=O)N1CCc2cc(OC)c(OC)cc2C1)C(=O)N[C@@H]1CCCc2ccccc21 13623478 VESLCLUEDPOBHS-RNHNHXFSSA-N 479.621 4.380 0 40 JIAB biogenic O=C(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)N1CCC[C@@H](C(=O)N2CCOCC2)C1 14111283 TZKDSMASNZCEKU-LJQANCHMSA-N 463.965 4.266 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)C1=O 14252141 BMCPGURMYHIZBO-MUUNZHRXSA-N 495.539 4.050 0 40 JIAB Cc1cccc(OC[C@@H](O)Cn2c([C@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)c1 16903491 KGRZSXWHOVUXDE-UGKGYDQZSA-N 459.521 4.444 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 19946885 AQVAKMYSXHACSO-UHFFFAOYSA-N 466.559 4.314 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1)Nc1ccc(F)c(F)c1 20020581 UUQBEGHPNKAWEV-UHFFFAOYSA-N 458.486 4.124 0 40 JIAB COc1ccc(N(CC(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c(OC)c1 20235763 WQNRGDAPABBTCU-UHFFFAOYSA-N 488.993 4.177 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccc(Oc3ccccc3)cc2)S(=O)(=O)N(C)C)c1 20244618 SVMLQBZNPPFQMU-UHFFFAOYSA-N 453.564 4.347 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(Cl)cc3)c3ccccc32)cc1 20574097 ZGMOKPJLMZDECD-RUZDIDTESA-N 493.972 4.267 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccccc2)c2ccccc23)cc1C 20574165 FIBKOHLZAINNBL-AREMUKBSSA-N 457.555 4.222 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(F)cc2)cc1C 22268317 RWGOYGHTFZHMKN-QFIPXVFZSA-N 456.539 4.061 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1)N1CCN(Cc2ccccc2)CC1 22513231 UJUJWFJCXSVKGH-UHFFFAOYSA-N 469.994 4.099 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1 22516084 MKMFKKJURQRVAA-FQEVSTJZSA-N 450.626 4.061 0 40 JIAB COc1ccc(CNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1OC 22523260 JVZPVODIKZDCBH-UHFFFAOYSA-N 488.993 4.253 0 40 JIAB CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2C1 22678673 JZSYTCNOMYLSRW-UHFFFAOYSA-N 471.804 4.453 0 40 JIAB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)CN1C[C@@H](C)O[C@H](C)C1 22828051 JESCMELLPZCMNK-ZIAGYGMSSA-N 481.412 4.402 0 40 JIAB Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)Nc4ccccc4Cc4ccccc4)cnc32)c1 22879045 GWIHELUVGMNHAM-UHFFFAOYSA-N 463.541 4.429 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 27749804 ZHCQVLVRZGUEJE-IPJJNNNSSA-N 462.399 4.498 0 40 JIAB COc1ccc([C@@H](CC(C)C)NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCC3)c2)cc1 30754903 SMLMEJYBRJFHEX-HSZRJFAPSA-N 474.623 4.396 0 40 JIAB COc1ccc(-c2nnc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN4CCC(C(N)=O)CC4)C=C3C)o2)cc1 30883306 VKOHWFDIQKLWSB-FIXSFTCYSA-N 466.626 4.340 0 40 JIAB biogenic,in-vitro NC(=O)c1c(NC(=S)NC(=O)c2ccccc2Br)sc2c1CCCCC2 32125189 MKSWCIRVEWNYEA-UHFFFAOYSA-N 452.399 4.005 0 40 JIAB CCCn1cnc2nc(CSc3ccccc3NC(=O)c3ccc(Cl)cc3)cc(=O)n21 33014382 GSQZGQLFYOFZGH-UHFFFAOYSA-N 453.955 4.499 0 40 JIAB COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 38771941 UHRHVVKYXBZNNE-OAHLLOKOSA-N 454.976 4.058 0 40 JIAB CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nnc(Nc3cccc(NC(C)=O)c3)s2)c1C 40067345 AIMNBOBNAWNYGD-UHFFFAOYSA-N 473.580 4.337 0 40 JIAB CCOC(=O)c1cc2cc(NC(=O)c3sc4nc5n(c(=O)c4c3C)CCC5)ccc2s1 40082331 IPYOEKORDPEART-UHFFFAOYSA-N 453.545 4.356 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)ccc1F 57494470 SHDMGGHPAXQEHE-UHFFFAOYSA-N 461.877 4.093 0 40 JIAB O=C(NCc1cccc(NC(=O)Nc2ccccc2)c1)Nc1cccc(Cn2cccnc2=O)c1 58249849 RYAKRTGKDQQYBY-UHFFFAOYSA-N 468.517 4.257 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1OC 58864992 GOOWKNDFCGIIRR-ZGOFBEGVSA-N 496.588 4.042 0 40 JIAB CCC(=O)Nc1nc2ccc(NC(=S)NC(=O)c3c(F)c(F)c(OC)c(F)c3F)cc2s1 59294248 HRFMLXPXZLYIIB-UHFFFAOYSA-N 486.472 4.337 0 40 JIAB CCOC(=O)C[C@@H](NC(=O)CSc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(OC)c1 62566641 KLNWCSLNJZCCKZ-GOSISDBHSA-N 475.954 4.301 0 40 JIAB COc1cc(-c2nc(Cn3ccn4nc(-c5ccc(F)cc5)cc4c3=O)c(C)o2)cc(OC)c1OC 64977424 OYCBTFRNLJCVMQ-UHFFFAOYSA-N 490.491 4.340 0 40 JIAB COc1ccc(-n2c(=O)[nH]c3cc(-c4nc(-c5ccc(Br)cc5)no4)ccc3c2=O)cc1 67341518 ZHNBEOCFHKAQPK-UHFFFAOYSA-N 491.301 4.167 0 40 JIAB O=S(=O)(c1ccc(Br)s1)N1CCO[C@H](c2ccc(C(F)(F)F)cc2)C1 70635515 BTXHZRWYNDNJMI-LBPRGKRZSA-N 456.305 4.292 0 40 JIAB O=C(Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O)C(=O)N[C@H](c1ccccc1)C1CCCCC1 84522154 UMGZHHLBJWPEKP-HSZRJFAPSA-N 459.546 4.069 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(Cn3c(SCCC(C)C)nc4ccccc43)CC2)cc1 89639015 OYIIDGUQXZJAAQ-UHFFFAOYSA-N 472.680 4.447 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCC[C@@H]3CO)ccc2c(=O)c1Oc1ccccc1Br 95471291 XETDRKFUESOMLU-OAHLLOKOSA-N 488.334 4.018 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 102162714 YHELEMSCMGDNEA-WEJAWSEMSA-N 484.552 4.309 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 108157316 QENSHNAEBMJBKW-SFHVURJKSA-N 454.548 4.142 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@H](c3nnnn3C(C)(C)C)C(C)C)cc2c1 195759149 RZFFPHJVQSFXQC-GGAORHGYSA-N 466.630 4.265 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(F)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 223226752 SKSCDJUUYQHAQL-IBGZPJMESA-N 465.363 4.137 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)cc1)c1ccc(OC)c(OC)c1 223648055 HNJYXDYVLATZQE-YVUGPFRESA-N 464.518 4.344 0 40 JIAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)c1 224256695 MHCJFKXRBQPCMT-AWEZNQCLSA-N 452.598 4.060 0 40 JIAB O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccccc1CN1CCCC1 224769330 CWMJXTNAZDDUBF-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB COc1ccc(C(=O)N2CCCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224794344 ICWALVLVYKRDRO-UHFFFAOYSA-N 450.988 4.186 0 40 JIAB CC[C@H](C(=O)N[C@@H]1CC(CC)(CC)Oc2ccccc21)N(c1ccc(OC)cc1)S(C)(=O)=O 225251981 MKXBGAJFPKTMOR-FGZHOGPDSA-N 474.623 4.439 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)s1 225334234 UMZULBNOMGRLKI-UHFFFAOYSA-N 466.585 4.012 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccccc1Cl 225540938 AQZMEPVSSHYVGU-QHCPKHFHSA-N 450.966 4.413 0 40 JIAB CC1=C[C@H]([C@@H]2CC(=O)N([C@@H]3CCCC[C@@H]3C)C2=O)C[C@@H]2C(=O)N([C@@H]3CCCC[C@H]3C)C(=O)[C@H]12 253572769 QOTXYCRNMAITGE-JMDRBPFOSA-N 454.611 4.086 0 40 JIAB O=C(CC1(COc2cccc(Cl)c2)CCN(C(=O)c2c(F)cccc2F)CC1)N1CCOCC1 257327148 XAEKJZCQDZKKRU-UHFFFAOYSA-N 492.950 4.169 0 40 JIAB Cc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)cc1 408546495 DWINKMVSIPLORB-PMACEKPBSA-N 479.602 4.279 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)c1ccc(F)cc1 408591311 KZHYDHRUIPEDOY-UHFFFAOYSA-N 464.465 4.255 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1 408661988 PBSUZGJBOMEOOA-NRFANRHFSA-N 480.561 4.185 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C(C)=O)cc2)cc1 408665318 LHWQLZGPKKULDE-UHFFFAOYSA-N 482.533 4.137 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)c3)C(=O)[C@@H]21 408670804 YFXJTIGMSPNQQK-DCZDKMHXSA-N 499.350 4.491 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1C 408675257 UGWHAPJGMYTGRF-UHFFFAOYSA-N 470.547 4.221 0 40 JIAB CC(=O)Oc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc1 408757205 VZRGUTGLNAVZTI-DBXPASCUSA-N 478.573 4.244 0 40 JIAB Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)c1 409026415 OJIHGTBUTJAAOM-UHFFFAOYSA-N 479.602 4.276 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc(Br)c1OC 409165606 AAEMBDYCGLJQNC-LICLKQGHSA-N 491.363 4.450 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(CNC(=O)COc3ccc(C(C)C)cc3)n2CC)cc1 409168686 OHHBJWAPFLJFSF-UHFFFAOYSA-N 495.649 4.410 0 40 JIAB COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c(OC)c1OC 409221389 PPSBRVUWTATEOH-MHWRWJLKSA-N 462.911 4.041 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)NC(=O)c1ccccc1C 409340510 YHXCAYRUYQWVCI-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccc(CC)cc3)n2C)c1 409350936 WJSPIYNMTUWNBZ-UHFFFAOYSA-N 468.579 4.254 0 40 JIAB COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCCCn1cnc2ccccc2c1=O 524730291 DIQNVMMPZJLMSS-JYFHCDHNSA-N 482.669 4.087 0 40 JIAB biogenic Cc1ccc(OC[C@]2(O)CCCN(Cc3ccc(OCCCN4CCCC4=O)cc3)CC2)cc1 585271086 QOZGCQVDSGTYCB-NDEPHWFRSA-N 466.622 4.182 0 40 JIAB CO[C@@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCCNC(C)=O)cc2)CC1 585281256 XLYMQECVVYQMRP-SANMLTNESA-N 458.574 4.181 0 40 JIAB CCc1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccc(OC)cc1 591205838 GQTOBKZMGFWEQM-UHFFFAOYSA-N 450.969 4.447 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCCN(C(=O)CC[C@@H]2CCCO2)Cc2ccccc21 643581372 ODTMZIJEBQQCMX-SANMLTNESA-N 478.637 4.018 0 40 JIAB O=c1oc2ccccc2c(O)c1C(c1cn(-c2ccccc2)nn1)c1c(O)c2ccccc2oc1=O 1889303100 WLEVYJJZFWKKRA-UHFFFAOYSA-N 479.448 4.072 0 40 JIAB CCOc1ccc(C(=O)N2CCN(C)CCCN(C(C)=O)c3ccccc3C2)cc1N1CCCCC1 2037884756 KZVKYLLQRYECJR-UHFFFAOYSA-N 492.664 4.406 0 40 JIAB Cc1ccc(C2=NN(S(C)(=O)=O)[C@H](c3cc4cc5c(cc4nc3Cl)OCCO5)C2)cc1 644943 MIAIBXYLLZJMLN-IBGZPJMESA-N 457.939 4.079 0 40 JIAB O=C(O)c1cccc(NC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)c1 830900 DWSOLJXYQKQURY-UHFFFAOYSA-N 467.069 4.269 0 40 JIAB O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 959167 AUVNQHSNKVZPBG-DEOSSOPVSA-N 482.492 4.132 0 40 JIAB biogenic COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)C(=O)NCc3ccccc3)cc2c1 1327473 FLRACDVYHFLDLM-UHFFFAOYSA-N 457.530 4.457 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)C)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375001 YCCIKCZAJWJWAH-HSZRJFAPSA-N 459.598 4.435 0 40 JIAB COC(=O)CSc1nnc2n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 2348922 KFYVNVKDCGKQPL-LLVKDONJSA-N 474.995 4.138 0 40 JIAB O=c1/c(=C/c2cccc(O)c2)sc2n1[C@H](c1cccc(F)c1)C1=C(N=2)c2ccccc2CC1 2405725 LHBNDXFCQYNWTC-CBYYHRJHSA-N 454.526 4.163 0 40 JIAB CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)c1 2414844 NLOHQZXSPZBTSM-UHFFFAOYSA-N 478.530 4.360 0 40 JIAB Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)Nc3ccc(N4CCOCC4)cc3)cc12 2655993 UGFDEJJRMNENEZ-UHFFFAOYSA-N 476.558 4.028 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)Nc2ccccc21 2686963 VHMVSRQDNDZVMS-OAQYLSRUSA-N 492.963 4.452 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 2728622 PVJGMLQIOTVQPD-FQEVSTJZSA-N 453.495 4.262 0 40 JIAB CCOc1cc(/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)ccc1OCc1ccccc1 3280823 MXXFPBOAJBVTEE-FYWRMAATSA-N 486.524 4.206 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)Nc2ccc(OC(F)(F)F)cc2)C1=O 3343407 WHZXEJVYENSONB-JOCHJYFZSA-N 457.408 4.144 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cc(Br)c(Br)s1)CC2 3422990 OBXAJIHZCBPJJM-UHFFFAOYSA-N 461.175 4.489 0 40 JIAB COc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1OC 3640225 JLCDRNZUJKBOCH-JOCHJYFZSA-N 452.532 4.097 0 40 JIAB Cc1ccc(C(=O)N[C@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccc(-c6ccccc6)cc5)n4)CO[C@H]23)cc1 5433946 RPQNUWNUYGXAKA-YVHASNINSA-N 492.579 4.496 0 40 JIAB biogenic,in-vitro CC(C)(C)NC(=O)CN(C(=O)c1snc(C(=O)NC2CCCCC2)c1N)c1ccc(Cl)cc1 6074330 KVZGVLPGVVCVSY-UHFFFAOYSA-N 492.045 4.003 0 40 JIAB O=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 8601344 NLKFEHKPNRHZDY-IBGZPJMESA-N 497.425 4.003 0 40 JIAB aggregator CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n1 8612113 LMGAAAQDKYMVEG-CQSZACIVSA-N 469.032 4.305 0 40 JIAB aggregator CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)O 8743050 UTDURWLZPZIGBP-FUDKSRODSA-N 494.592 4.056 0 40 JIAB biogenic CCOC(=O)C1=C(Nc2ccccc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(OC)cc1 8855043 NMJGHYGTJFWWDM-RZPFDVGOSA-N 453.535 4.042 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc(OC(=O)c2ccccc2)cc1 8927343 PIXULKPWMWOFKF-IBGZPJMESA-N 477.900 4.338 0 40 JIAB CN(CC(=O)Nc1ccc(F)cc1)C(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1 9127517 AVOKSTJYRRLZMY-UHFFFAOYSA-N 482.581 4.230 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)cc1OC 9174030 FTDKCJDSJYRSGB-UHFFFAOYSA-N 476.595 4.302 0 40 JIAB COc1ccc(NC(=O)c2ccccc2SC[C@H]2CCCO2)cc1S(=O)(=O)N1CCCCC1 9314951 KIKCJZIHZHYIKJ-LJQANCHMSA-N 490.647 4.393 0 40 JIAB CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(NC(=O)[C@@H](C)Oc3ccccc3)scc12 9381699 IFNMKNMVHINGAA-OAHLLOKOSA-N 493.541 4.039 0 40 JIAB Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)c3ccc(Cl)cc3)ccc21 9510536 PSIBSKHWQHLSCX-UHFFFAOYSA-N 474.996 4.239 0 40 JIAB O=C(CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CCC[C@@H]1c1nc2ccccc2s1 9514504 HFXDTWRJERBKMW-QGZVFWFLSA-N 499.536 4.227 0 40 JIAB C[C@@]12CCC(=O)N1[C@H](C(=O)Nc1cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)CS2 9585629 RDQPKOOHFNVMKA-LAUBAEHRSA-N 463.481 4.350 0 40 JIAB O=C(COc1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 9631902 DYTUVICCWHUJIS-UHFFFAOYSA-N 492.903 4.083 0 40 JIAB CCCCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)c3cccc(Cl)c3)nnc12 9669456 OFIGRVANCOJNRJ-OAHLLOKOSA-N 469.998 4.467 0 40 JIAB O=C(Nc1ccccc1N1CCOCC1)[C@H]1Cc2ccccc2CN1C(=O)c1ccccc1Cl 9712057 VVAFTANGIXGIMN-RUZDIDTESA-N 475.976 4.382 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c(C)n1Cc1ccc2c(c1)OCO2 9780389 BZXJGNPJQPVQAP-MUUNZHRXSA-N 499.523 4.278 0 40 JIAB COCCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 10346693 UZPNGBDRPJKSRE-UHFFFAOYSA-N 454.577 4.356 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@@H](O)COCc1ccccc1Cl)NCc1ccccc1 12506294 WCPMDVAGRNXSQE-OAQYLSRUSA-N 463.965 4.126 0 40 JIAB C[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(S(N)(=O)=O)cc1 12556539 AZSVGPNBBHMJST-QGZVFWFLSA-N 492.626 4.361 0 40 JIAB CCNc1ccc(S(=O)(=O)N(C)C)cc1NCCOc1ccc(Cl)cc1Br 12609931 FQJSBPWXVROSEX-UHFFFAOYSA-N 476.824 4.276 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)c1 12775134 GKNRBKXWZMXYGG-OAHLLOKOSA-N 475.383 4.196 0 40 JIAB O=C(Nc1ccc(C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1)c1ccco1 12807301 KXCOIOJZGBQQGJ-UHFFFAOYSA-N 474.380 4.314 0 40 JIAB C[C@H]1CCc2ccccc2N1C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 12863138 YVSUYFWMSBLHJE-IBGZPJMESA-N 452.620 4.334 0 40 JIAB COc1cccc([C@@H](CNC(=O)COc2ccc(C(=O)c3ccccc3)cc2)N2CCCC2)c1 12888898 MMGMLTMJKLHQPP-AREMUKBSSA-N 458.558 4.258 0 40 JIAB COc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@H]2NC(=O)c2ccccc2)c1 13038459 XXNQSXFWDINKSE-ZEQRLZLVSA-N 452.514 4.072 0 40 JIAB COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(N(C)C)cc3)nn2[C@@H]1c1ccncc1 13123759 UWMGMAVKZCJNBI-XMMPIXPASA-N 481.560 4.342 0 40 JIAB C[C@H](OC(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1)C(=O)N1CCCc2ccccc21 13131692 ZHCHMQLYOSSHMP-KRWDZBQOSA-N 482.533 4.151 0 40 JIAB COc1ccc(C)cc1-n1c(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2ccccc2c1=O 13148330 GDSJEOSNGDYRKI-HDICACEKSA-N 451.592 4.299 0 40 JIAB Cc1cc(C)c2cc(CN(CCCO)[C@@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499084 XPVWZSNLUWQDPE-XMMPIXPASA-N 466.630 4.218 0 40 JIAB CC(=O)c1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1 13507658 VZURJPBRUHQZOK-VWLOTQADSA-N 491.544 4.028 0 40 JIAB O=C(NCC(=O)N(CCc1ccccc1)[C@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507746 OCIWPOSWIXDRRO-VWLOTQADSA-N 493.629 4.332 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1Cl 13563352 LJQSAFFAYPZWJV-GYVBGXKYSA-N 451.032 4.134 0 40 JIAB COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc([C@H]2CC(=O)N(c3ccccc3C)C2)s1 13944594 PALTUDZZBAVFOU-AWEZNQCLSA-N 499.980 4.240 0 40 JIAB COc1ccc(CN2CCN(C(=O)c3cc(-c4ccco4)nc4ccccc34)CC2)cc1OC 14111630 XXSNNYUCWWSQJW-UHFFFAOYSA-N 457.530 4.470 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)NCCSc2ccc(Cl)cc2)S(C)(=O)=O)c1 14400301 TTWCGIRJXGCXSZ-UHFFFAOYSA-N 455.045 4.412 0 40 JIAB COc1cc(CN[C@H](C)c2nnc3ccccn23)ccc1OCC(=O)Nc1ccc(F)c(Cl)c1 15594149 ZFHLCNHHOUJFMG-OAHLLOKOSA-N 483.931 4.399 0 40 JIAB COc1ccc(C[C@@H](NCC(=O)NCCc2c[nH]c3ccccc23)c2ccc(OC)cc2)cc1 16694982 MBYPDGFRSLNKFQ-HHHXNRCGSA-N 457.574 4.417 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12 17011424 XCKIWYNRUFWYTD-UHFFFAOYSA-N 450.948 4.080 0 40 JIAB COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1I 17086083 RKJQGJOPGNJRKK-JDNHERCYSA-N 454.333 4.340 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCc3cccc(OC)c3OC)ccc2C)cc1 19172585 MISFXENUOWMTNN-UHFFFAOYSA-N 484.574 4.393 0 40 JIAB CC(=O)c1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(Br)cc34)CC2)cc1 20726934 BGCQOCKPHLTLJG-NRFANRHFSA-N 456.340 4.081 0 40 JIAB COc1ccccc1N1CCN(C(=O)COc2ccccc2-c2nc(-c3ccccc3C)no2)CC1 21524732 IXKFTXXRKPBVKB-UHFFFAOYSA-N 484.556 4.448 0 40 JIAB C[C@H](Sc1nnc(-c2ccco2)n1-c1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1 21548959 WZOOLCKVMLNAGP-FQEVSTJZSA-N 473.602 4.352 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccco1 21577017 RXFIAICGCFWZTI-UHFFFAOYSA-N 474.542 4.115 0 40 JIAB CC[C@H](C)N(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC 22256698 RCTHAXBLCMWALC-AWEZNQCLSA-N 465.959 4.397 0 40 JIAB COc1ccccc1NC(=O)[C@H](C)Sc1nnc(CN2CCCC2)n1Cc1ccccc1 22568234 HXRLHQBRLOHCHO-SFHVURJKSA-N 451.596 4.050 0 40 JIAB CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1 22711779 BCQAMNPNBVVWST-UHFFFAOYSA-N 475.574 4.435 0 40 JIAB COCCn1c(SCC(=O)N2CCC[C@@H]3CCCC[C@@H]32)nc2ccc(Br)cc2c1=O 23078528 KLGVRWRUQXNOEN-KXBFYZLASA-N 494.455 4.079 0 40 JIAB Cc1ccc(CN2CCCN(CN3C(=O)N[C@@](Cc4ccccc4)(c4ccccc4)C3=O)CC2)cc1 23247979 IPHGGSLTPAMHEA-PMERELPUSA-N 482.628 4.150 0 40 JIAB CCOc1ccc(N2C(=O)c3ccc(C(=O)N(C)CCOc4ccc(OC)cc4)cc3C2=O)cc1 23647508 PFBCWQBWYALUNS-UHFFFAOYSA-N 474.513 4.046 0 40 JIAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 24608485 UWGAJNMJWYKSAA-UHFFFAOYSA-N 467.056 4.099 0 40 JIAB CCOc1ccc([C@@H](NCC(=O)N2CCN(c3ccc(C(C)=O)cc3F)CC2)C(C)C)cc1OCC 29150555 WQPNCCIBYSELLN-NDEPHWFRSA-N 499.627 4.461 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(-c4csc(C)n4)c3)C2)cc1 29764644 ADEKHAJJYONAKO-GOSISDBHSA-N 471.604 4.167 0 40 JIAB CC(C)CN1C[C@@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc(C(F)(F)F)[nH]c3c2)CC1=O 29955684 VIIYRMITLYRNPG-UWJYYQICSA-N 458.484 4.292 0 40 JIAB CNc1snc(C)c1C(=O)OCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)Cc1cccs1 31628079 BSDLVWKYWHGJSS-OAHLLOKOSA-N 473.620 4.380 0 40 JIAB COc1cc2c(cc1OC)-c1c(c(C(=O)NCCN(C)C)nn1-c1cc(Cl)cc(Cl)c1)C2 31815952 YSJFTPFODZHYLP-UHFFFAOYSA-N 475.376 4.059 0 40 JIAB C/C=C/c1ccc(OCC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(OC)c1 32371144 BZUSNVIWCMRIAB-ONEGZZNKSA-N 482.968 4.155 0 40 JIAB COc1ccc(CN2CC[C@@H](C(=O)Nc3ccc(-c4nc(-c5ccccc5)no4)cc3)C2=O)cc1 32624743 PAZPDMCCBYGONV-QHCPKHFHSA-N 468.513 4.399 0 40 JIAB CCN(Cc1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)OC(C)(C)C 32925871 QCEAWFCJMJOSEF-UHFFFAOYSA-N 451.523 4.068 0 40 JIAB Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1ccc([C@]2(C)NC(=O)NC2=O)cc1 32932444 JWZJWDMJNYUNJZ-MHZLTWQESA-N 484.512 4.331 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccsc2C(=O)NCc2cccc(Cl)c2)cc1 33141767 LIMFNQSJIBNDME-UHFFFAOYSA-N 450.969 4.165 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(OCC(C)C)c(OC)c2)cc1 36612530 GCBCTBSYDYWLNR-QHCPKHFHSA-N 481.549 4.173 0 40 JIAB COc1ccccc1-n1ncc2c(C(C)C)nnc(SCC(=O)Nc3ccc4c(c3)OCO4)c21 36705185 RMRHASYBQBPXHQ-UHFFFAOYSA-N 477.546 4.407 0 40 JIAB CC(=O)O[C@@H]1[C@@H](O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 39015112 CIYOOYKJZYSBTB-PNHLWVRCSA-N 492.568 4.023 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)Oc4ccccc43)cc2)c1 46086547 MEVFNYSEBZHOIT-LJQANCHMSA-N 466.559 4.297 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 62667490 NRHFFVMDBXGESB-LJAQVGFWSA-N 496.611 4.398 0 40 JIAB CCn1nc(C)c2nc(SCC(=O)Nc3ccc(C(C)C)cc3)n(Cc3ccco3)c(=O)c21 64817472 XGMSTHKRLKXDOD-UHFFFAOYSA-N 465.579 4.417 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)C(=O)N1c2ccccc2C[C@@H]1C 89941461 WEKMRWBFPONRIR-IRXDYDNUSA-N 482.533 4.150 0 40 JIAB CCc1nnc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@H]5C4=O)cc3s2)s1 100580576 JLPUWJYWFDVOJC-BETUJISGSA-N 487.632 4.121 0 40 JIAB N=c1c2nc(-c3cccc(Oc4ccccc4)c3)[nH]c(=O)c2[nH]c(=O)n1-c1cccc(C(F)(F)F)c1 100946930 HQNOGYKONFNESI-UHFFFAOYSA-N 491.429 4.360 0 40 JIAB Cc1ccc(N2C(=O)[C@H]3[C@@H](C(=O)c4ccc(Cl)cc4)N4N=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1 103514461 BFEJISZMPJSCAR-YCAMKHIRSA-N 469.928 4.410 0 40 JIAB C[C@@H](NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1)c1ccc2c(c1)OCCO2 222659318 XBWHZCFRDICKJU-QGZVFWFLSA-N 486.977 4.184 0 40 JIAB CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1OC 223265427 MAZAIRUKLZZFQX-VWLOTQADSA-N 460.574 4.370 0 40 JIAB COC(=O)c1cc(S(=O)(=O)N(C)Cc2nc(-c3ccc(C(C)(C)C)cc3)no2)ccc1Cl 223615672 FVCCOQDLUDTMLC-UHFFFAOYSA-N 477.970 4.295 0 40 JIAB C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSCc1ccc(Cl)c(Cl)c1 223666661 OGDDGVNXYJHBKP-AWEZNQCLSA-N 491.462 4.206 0 40 JIAB CCOc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(CC)cc3)cc2)S(C)(=O)=O)cc1 224705167 CUMBGLOHRYSNFM-UHFFFAOYSA-N 496.629 4.423 0 40 JIAB COc1ccc(C(=O)NC2CCCCC2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224787680 RHYQSWXBYKWUFH-UHFFFAOYSA-N 450.988 4.232 0 40 JIAB O=C(Nc1ccc(N2CCCC2)cc1)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1 224922454 BKMJZKQKDACWSS-UHFFFAOYSA-N 480.005 4.260 0 40 JIAB CCCOc1ccccc1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 225552755 CCSVOEXLJAOCAT-FQEVSTJZSA-N 479.042 4.279 0 40 JIAB CN(CC(=O)N1CC[C@H](Oc2cccc(Cl)c2)[C@@H](CC(=O)N2CCCCC2)C1)C1CCCC1 257214492 CMEHMUPKYLCLOK-RDPSFJRHSA-N 476.061 4.213 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](c1ccccc1)c1cccc(C)c1 260767942 QYHLJTSYLDLOLY-LOSJGSFVSA-N 466.603 4.454 0 40 JIAB COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1)S(C)(=O)=O 408555032 FMXYHJDASNDJNU-JTQLQIEISA-N 451.759 4.449 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 408559092 LBWPUUHDHQTSLA-VIFPVBQESA-N 471.284 4.326 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cc(C)cc(C)c2)cc2cc(Br)ccc21 408577752 JGXPQZAIRLJOBL-HNNXBMFYSA-N 485.382 4.258 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2C)cc1Cl 408586100 AFEXJHUIRMMYMI-UHFFFAOYSA-N 486.977 4.426 0 40 JIAB Cc1ccc(N(CC(=O)N2CC(=O)Nc3ccccc32)S(=O)(=O)c2ccc(Cl)cc2)cc1C 408613344 WLNFZJDGGJWZJB-UHFFFAOYSA-N 483.977 4.137 0 40 JIAB CC1=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)C(=O)[C@@H]2C1 408658693 VETJDDDVPNNRLD-VQTJNVASSA-N 454.885 4.061 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(C)c3C)C2)ccc1N1C(=O)[C@@H]2CCCC[C@H]2C1=O 408659835 KUIHFMBNDPHBEZ-CEMLEFRQSA-N 474.557 4.250 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5cc(C)cc(C)c5)C4)cc3C)C(=O)[C@@H]2C1 408663037 NJPWBYSXRKRLLT-NKKJXINNSA-N 486.568 4.416 0 40 JIAB Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2)CC1=O 408670571 SPVNBWOMVCPXDY-SYMSJMEQSA-N 474.557 4.188 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)Nc1ccccc1F 408990070 WDYLHKPGMBAVEV-UHFFFAOYSA-N 477.355 4.418 0 40 JIAB CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cccn2-c2cccc(Br)c2)C1=O 409240074 OGGNSVSDVTXZMX-KGENOOAVSA-N 493.361 4.334 0 40 JIAB CCc1nccn1CCCOc1ccc(CN2CCC[C@](O)(COc3ccccc3)C2)cc1OC 585271096 JIYFYLSISWJDRW-MUUNZHRXSA-N 479.621 4.329 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccc(OC)cc2)Cc2cc(F)c(F)cc21 643581442 RTVZOOIJDCTXMD-UHFFFAOYSA-N 473.564 4.013 0 40 JIAB COc1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(Cc4ccccc4)C3=O)c2)c(OC)c1 959936 DNDZPJLBXTXMRL-UHFFFAOYSA-N 491.931 4.387 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccco2)cc1C 1339346 YDPNXUBGPYWPRH-SANMLTNESA-N 483.528 4.325 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCc2ccco2)c2ccccc2)c1 1376395 FIAAOERRJLSVRN-MHZLTWQESA-N 479.540 4.424 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc(C(C)=O)c1C 1749323 IKTASVRDXCGKEV-UHFFFAOYSA-N 470.547 4.231 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cc4ccccc4)cc3)cc2)n1 2709417 MJWYBQPBHJDHMJ-UHFFFAOYSA-N 458.543 4.429 0 40 JIAB O=C(OCCN(Cc1ccccc1)C(=O)c1cc(=O)c2ccccc2o1)c1cc(=O)c2ccccc2o1 3214853 VAESKZFHRITTLL-UHFFFAOYSA-N 495.487 4.399 0 40 JIAB COc1ccc(-n2c(SCC(=O)N[C@@H](C)c3ccccc3)nc3ccc(O)cc3c2=O)cc1OC 3444771 TWQNKIKDDZWLEB-INIZCTEOSA-N 491.569 4.078 0 40 JIAB O=c1ccc(-c2ccc3ccccc3c2)c2n1C[C@H]1C[C@@H]2CN(S(=O)(=O)c2ccccc2)C1 5415107 VUHZGUPOUUINBZ-WMZHIEFXSA-N 456.567 4.477 0 40 JIAB biogenic,in-vitro Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccccc1N1CCOCC1 6146646 URYNGODRRXNQSM-UHFFFAOYSA-N 469.538 4.024 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1C 6442556 PYHODRSSOIBNIG-UPCLLVRISA-N 460.557 4.140 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1OC 6577990 ZTXIWVMQGMPRCY-UHFFFAOYSA-N 481.553 4.084 0 40 JIAB CN(C)CCCN(C(=O)COc1ccccc1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1 6878621 SFFBIVCQFQTBRS-UHFFFAOYSA-N 487.025 4.341 0 40 JIAB COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CCC(=O)O)cc1OC 8441602 JHJVSNKDKLRVBI-QGZVFWFLSA-N 461.312 4.009 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)c(F)c3)c3ccccc32)cc1 8595621 KOGAAPMUXGBPEH-AREMUKBSSA-N 493.535 4.445 0 40 JIAB aggregator Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)n2N)cc1 8750458 LDAZJLSKYNSTNZ-GOSISDBHSA-N 486.601 4.189 0 40 JIAB COc1ccc(C2(CN3C(=O)[C@H](CCC(=O)Nc4ccc(C(C)C)cc4)N=C3O)CCOCC2)cc1 8765051 DBAUCDHFBLHFLV-DEOSSOPVSA-N 493.604 4.411 0 40 JIAB biogenic COc1ccc(-n2c(S[C@H](C)C(=O)NC3CCCC3)nnc2-c2ccccc2)cc1OC 9128139 BUZXGHGSIPHZKI-MRXNPFEDSA-N 452.580 4.491 0 40 JIAB Cc1nnc2n1N[C@@H](c1ccccc1)[C@H](C(=O)Nc1ccc(Br)cc1Cl)S2 9237938 RNAGZECJLZITRR-JKSUJKDBSA-N 464.776 4.400 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc3)sc2c1 9445252 MAWDCGXZCZBMEF-UHFFFAOYSA-N 494.598 4.328 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C(=O)[C@@H]1CC(=O)N(Cc3ccccc3)C1)CC2 9460071 JLRKUAHIWRSRGQ-FQRUVTKNSA-N 476.598 4.288 0 40 JIAB O=C(CSc1nc(-c2cccs2)nc2ccccc12)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9494873 HOJSITGEHABUGE-QGZVFWFLSA-N 487.672 4.409 0 40 JIAB C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccc2ccccc12 9593148 SAEMOJXMEDHUHH-INIZCTEOSA-N 458.967 4.005 0 40 JIAB CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccccc2C)c1 9907951 IPSPYBRXZLQCJN-UHFFFAOYSA-N 471.557 4.386 0 40 JIAB COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2ccsc12 9971167 SFKNHPCPWBRBKO-UHFFFAOYSA-N 485.978 4.446 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CC[C@@H](C)C2 10099443 FBZCUKODNBLUIX-CQSZACIVSA-N 476.620 4.085 0 40 JIAB CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3cc(=O)n4ccsc4n3)c2)cc1 10211664 ZLGNLSIUUFMUDO-UHFFFAOYSA-N 497.598 4.256 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)cc1Cl 10313940 ZIBZWVAVTDUQOS-UHFFFAOYSA-N 493.782 4.435 0 40 JIAB COC(=O)C1=C(C)N(c2cccc(C)c2)C(=S)N[C@@H]1c1cc(OC)c(OC(F)F)c(OC)c1 10355260 JQNCFPMYBOQEGT-LJQANCHMSA-N 478.517 4.496 0 40 JIAB Cc1ccccc1-c1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)n1C 11390611 YEMDXIZGOYSDKX-UHFFFAOYSA-N 452.399 4.119 0 40 JIAB CCN(CC)CCCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 11614730 QBTUUDXTRRNKIB-XMMPIXPASA-N 464.562 4.396 0 40 JIAB Cc1ccc(CN(C)C(=O)CSc2nnc(N3CCC(C)CC3)n2C[C@@H]2CCCO2)c(C)c1 11747635 RNFMWMYTNXDOBR-QFIPXVFZSA-N 471.671 4.061 0 40 JIAB CC1(C)Cc2cccc(OCC(=O)Nc3cc(C4CC4)nn3-c3nc(-c4ccccc4)cc(=O)[nH]3)c2O1 12129156 XAAKTRFRCYBJRK-UHFFFAOYSA-N 497.555 4.231 0 40 JIAB CC(C)Oc1ccc(C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1Br 12137984 VENIZGURDFTLLT-MRXNPFEDSA-N 461.356 4.397 0 40 JIAB COc1ccc(N2C(=O)CS[C@]23C(=O)N(CN2CC[C@H](c4ccccc4)C2)c2ccccc23)cc1 12420828 DYZWNUHQTLDFJS-RBTNQOKQSA-N 485.609 4.422 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)[C@@H]1COc2ccccc2O1)c1cccc(O)c1 12471661 HJKCLRGMJQZMPS-IZZNHLLZSA-N 490.556 4.174 0 40 JIAB NC(=O)[C@H]1CC(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)=NN1c1ccc(F)cc1 12739308 ZOBLPFFTZRCMQL-QGZVFWFLSA-N 478.336 4.315 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12762219 FCLUTMBSPPOOBS-UHFFFAOYSA-N 484.906 4.076 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2ccc(-c3nc4ccccc4s3)o2)N2CCOCC2)cc1 12790723 ACSASDDQIMXKFR-HXUWFJFHSA-N 463.559 4.368 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(CC(=O)N2CCCC[C@@H]2c2nc3ccccc3s2)C1=O 12794910 RGTOJOXPGIEXMY-IBVKSMDESA-N 476.602 4.293 0 40 JIAB CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 13128873 AELPXBUPIJHGAQ-VWLOTQADSA-N 487.503 4.457 0 40 JIAB COC[C@@H](C)n1c(C)cc(C(=O)CSc2nc(CN3CCOCC3)nc3ccccc23)c1C 14157314 OEENBWSIKNGWPZ-GOSISDBHSA-N 468.623 4.063 0 40 JIAB O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(CN2C(=O)CCC2=O)cc1 14241590 ZNUQRJPKHCZAGN-UHFFFAOYSA-N 464.525 4.118 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2Cl)CC1 14273450 VHNIUVAYIPKAHT-UHFFFAOYSA-N 450.366 4.460 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O 14398350 OYAZGBHFVVDXOP-IBGZPJMESA-N 459.612 4.017 0 40 JIAB COc1ccc2oc(C)c(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1 15728934 VKEZNZWVOUDUKP-UHFFFAOYSA-N 455.492 4.408 0 40 JIAB biogenic COc1ccc([C@@H](C)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 15905548 HTWWWPYOFJLLQZ-MGIJKUAUSA-N 488.462 4.076 0 40 JIAB O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 16474855 MNPNLXLTWOSWIR-UHFFFAOYSA-N 476.042 4.018 0 40 JIAB CCCCCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)O 16637760 LXPQJOBVMCSJMF-UHFFFAOYSA-N 452.168 4.303 0 40 JIAB COc1cccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCC3)c1OC 16960749 LIPSGRCPLGNYEF-UHFFFAOYSA-N 470.522 4.237 0 40 JIAB Cc1cc(-n2c(C)nc3ncccc3c2=O)ccc1NC(=O)c1ccccc1I 17011242 LZQWXCYAANZAHV-UHFFFAOYSA-N 496.308 4.254 0 40 JIAB Cc1cc(NC(=O)c2cccc(Br)c2)n(-c2ncnc3c2cnn3-c2ccccc2)n1 17011972 LDSHZNIVVYQJLV-UHFFFAOYSA-N 474.322 4.324 0 40 JIAB C[C@@H](NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1)c1ccc(Cl)cc1 19935514 AUFTXLXDHICXEQ-CQSZACIVSA-N 457.379 4.034 0 40 JIAB COc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)cc1 20529061 HEBPSYJLJIGMCS-FRKPEAEDSA-N 471.557 4.075 0 40 JIAB Cc1cc(C(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)c(C)n1CCc1ccccc1 22781760 ACFRSQUPQVEUNF-UHFFFAOYSA-N 493.051 4.440 0 40 JIAB Cc1ccc(NC(=O)Cn2nc(C)c3ccccc3c2=O)cc1S(=O)(=O)Nc1cccc(Cl)c1 29303843 PSLWOSJLOVKUIE-UHFFFAOYSA-N 496.976 4.106 0 40 JIAB COc1cc(Cl)c(NC(=O)[C@@H]2CC(=O)N(c3ccccc3Br)C2)cc1OC 30253405 ABTWIGQVJRSNBF-LLVKDONJSA-N 453.720 4.111 0 40 JIAB CC(=O)Nc1ccc2nc(NC(=O)c3cc(I)ccc3Cl)oc2c1 32127273 LTSNLOFIQCTWGP-UHFFFAOYSA-N 455.639 4.297 0 40 JIAB C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)N1CCC(Cc2ccccc2)CC1 32776502 UUISOVWBEMQOHP-KRWDZBQOSA-N 470.953 4.051 0 40 JIAB CC(C)[C@@H](NC(=O)CN1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1)c1ccc(F)cc1 32888444 ALPNNGYWXFOVDS-RUZDIDTESA-N 454.542 4.005 0 40 JIAB O=C(COc1ccc(F)cc1)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33268654 WPQVEEVTIUSRNY-UHFFFAOYSA-N 453.857 4.084 0 40 JIAB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccccc2I)C1=O 33383762 FMSIOEFVMYQDFG-YBEGLDIGSA-N 478.311 4.275 0 40 JIAB CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br 34690784 CPWRZKHXBDAVTA-YUSFRKCESA-N 477.311 4.099 0 40 JIAB COC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)c2C)c(C)c1 35104197 FATBCXKJWZVZGJ-HMAPJEAMSA-N 495.601 4.238 0 40 JIAB Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)c1-c1nc(-c2ccc(Cl)cc2)no1 35592661 UYRRGGYSEDKFRF-UHFFFAOYSA-N 492.919 4.245 0 40 JIAB C[C@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 35982200 ABKBZUOCAWCJLG-VNAWGFGGSA-N 460.505 4.143 0 40 JIAB CN(Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1)C(=O)OC(C)(C)C 36396338 ZLXGWHOOQSNDID-UHFFFAOYSA-N 482.002 4.210 0 40 JIAB Cc1ccn2c(NC(=O)CN(C)S(=O)(=O)c3ccc(Cl)s3)c(-c3ccccc3)nc2c1 39975777 QQBKIZPBBCGEDI-UHFFFAOYSA-N 474.995 4.284 0 40 JIAB CCN(CC)CCn1cc(Nc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cn1 40155574 KXBRCVGLIYWSES-UHFFFAOYSA-N 491.665 4.472 0 40 JIAB O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12 43726934 FCDFZRXBNBSXOS-LRSLUSHPSA-N 489.325 4.440 0 40 JIAB CCCOc1nc2ccccc2nc1N1CCC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1 44803746 WRJMIOPEDFNTAY-HXUWFJFHSA-N 477.584 4.123 0 40 JIAB O=C(C1CC1)N1CCN(c2oc(-c3ccc(F)cc3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 44974497 JQDWGWXJEMAAOL-UHFFFAOYSA-N 489.956 4.026 0 40 JIAB COc1ccc(OC)c(CNC(=O)c2ccc3c(=O)n(-c4cccc(C)c4)c(N4CCCC4)nc3c2)c1 48990467 NMGFKCYELDDFGI-UHFFFAOYSA-N 498.583 4.242 0 40 JIAB CC(C)C[C@@H]1N[C@H](C(=O)NCc2ccccn2)Cc2cn(Cc3ccncc3)c3cccc1c23 49171645 NESMWUPVJLALRS-DQEYMECFSA-N 453.590 4.398 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2nnc([C@H](C)N3CCN(c4cnn(-c5ccccc5)c(=O)c4Cl)CC3)o2)cc1 57293273 NYAWTCWBZGEATM-SFHVURJKSA-N 476.968 4.128 0 40 JIAB CN(CCCCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)CSc1nnnn1C1CCCC1 58129888 LFZZXYVNDXPBTR-UHFFFAOYSA-N 471.606 4.281 0 40 JIAB COCCn1cc(NC(=O)N(Cc2ccc(OCCC(C)C)cc2)CC(C)(C)N(C)C)cn1 72273972 BELIHOPFROEPAO-UHFFFAOYSA-N 459.635 4.329 0 40 JIAB COc1ccc([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccc3c(c2)OCO3)cc1 96335986 WUPAVQASCDFANP-URXFXBBRSA-N 457.438 4.062 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)[C@@H]1C[C@H]2CC[C@H]1C2 105878531 OPIFHVWFXPFXSL-OTRWWLKZSA-N 459.439 4.335 0 40 JIAB COC(=O)c1cn(C(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)c2ccccc12 222616674 VJUOBBHKCZAGGN-UHFFFAOYSA-N 492.956 4.103 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccccc2)s1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223783238 KGZNTDCOHLEIPC-MRXNPFEDSA-N 468.963 4.181 0 40 JIAB Cc1ccc(OCCNC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)c(C)c1 223799820 DXIUUGASBZUBFM-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB Cc1cccc(N(Cc2ccc(C(=O)NCCOc3cccc(C)c3C)cc2)S(C)(=O)=O)c1 223927805 CHNYBJOVCYZUBN-UHFFFAOYSA-N 466.603 4.387 0 40 JIAB Cc1ccc(OCCNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1Cl 224133678 ZUYWWPGGWDYATP-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(Cl)c(Cl)cc1Cl)S(C)(=O)=O 224839430 QTBRYUUHJJKMPQ-NSHDSACASA-N 465.786 4.299 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)NCc1ccc(CN2CCCC2=O)cc1 224975555 BVUOUMJWCFFGFM-JLPGSUDCSA-N 473.598 4.266 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc(OC)cc1 225188852 KMZHKWMOPDPHEW-DEOSSOPVSA-N 456.558 4.469 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2Cc2ccccn2)cc1 225224973 UEOQPGVCQICXET-CLJLJLNGSA-N 498.612 4.088 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC(C)C)nc3c(-c4ccccc4)c[nH]c3c2=O)cc1 225540739 UZKABYMDLFEHLP-UHFFFAOYSA-N 462.575 4.396 0 40 JIAB Cc1ccc(-c2nnc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccccc4)c4ccccc4O3)s2)cc1 225604531 QLWFUCOAQQLDNC-NRFANRHFSA-N 492.582 4.109 0 40 JIAB CCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N[C@H](C)c3ccccc3)ccc21 225690395 HGICVVGDWDKTIF-MRXNPFEDSA-N 481.599 4.375 0 40 JIAB CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2c(C)cc(Br)cc2CC)cc1 226085733 QFMCCILRGJGFTG-UHFFFAOYSA-N 469.401 4.026 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](C)C(=O)Nc1ccccc1Sc1ccccc1 408556063 CASQFEPMIQQSQI-QGZVFWFLSA-N 456.589 4.460 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](C)C(=O)N(Cc1ccccc1)Cc1ccccc1 408606023 LAABJHDWLQBZMB-GOSISDBHSA-N 472.994 4.244 0 40 JIAB CCc1cccc(CC)c1N1C[C@H](C(=O)Oc2cccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2)CC1=O 408651365 CGJOEQKMEJZXII-TZEUXNATSA-N 498.579 4.081 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)CCC(=O)Nc2c(C)cccc2C)cc1 408669784 OPFRSOIIPFEZMZ-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB CC(=O)Nc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2C)c1 408674987 FQUJNDCPEXRFPB-UHFFFAOYSA-N 487.965 4.425 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C 408824252 GMFHNRNCSNPSTR-XOYGFPHKSA-N 497.016 4.239 0 40 JIAB COc1ccc(C)cc1NC(=O)CSc1nnc([C@@H](NC(=O)c2cccc(C)c2)C(C)C)n1C 409060227 ZWERJRAFVZNJDZ-QFIPXVFZSA-N 481.622 4.298 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OC)c(Br)c3)C2=O)cc1 409157135 PBZBTAXZOYQOAK-LICLKQGHSA-N 477.336 4.141 0 40 JIAB CCC(=O)Oc1ccc(Br)cc1/C=C1\N=C(c2ccc(OC(C)=O)c(OC)c2)OC1=O 409196486 ZLSCJNQKKXZIBR-YBEGLDIGSA-N 488.290 4.043 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc(Cl)c1O 409246142 FPMAWFZYVBEXPT-LZYBPNLTSA-N 450.875 4.258 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2F)nnc1[C@H](C)NC(=O)c1ccccc1Cl 409341579 FJVLISAYPPEKOA-ZDUSSCGKSA-N 461.950 4.312 0 40 JIAB C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1nnc(SCC(=O)N[C@@H]2CCCC[C@H]2C)n1C 409363310 VMVFOSLTLKCQIR-IIYDPXPESA-N 484.453 4.400 0 40 JIAB NC(=O)C1CCN(c2ncccc2CNC(=O)N2CCC(c3cccc4ccccc34)CC2)CC1 511346840 RCGWBEBKBPLLNC-UHFFFAOYSA-N 471.605 4.026 0 40 JIAB O=C(Nc1ccc(OCc2ccncc2)cc1)C(=O)N1CCC[C@@H](c2cc3ccccc3[nH]2)C1 591740528 PYDUOYIJPNRZLV-OAQYLSRUSA-N 454.530 4.487 0 40 JIAB CN(C)CCOc1cccc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)c1 643562625 VVOQIDYSTJRURQ-UHFFFAOYSA-N 493.692 4.473 0 40 JIAB O=C(c1cnc2ccccc2c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643579225 WSOCLRQQMRHTHL-UHFFFAOYSA-N 487.600 4.155 0 40 JIAB COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl 1772768870 YDTCRGKEOJGNHD-SFHVURJKSA-N 463.969 4.435 0 40 JIAB COc1ccc(CN(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 913591 RRNRLSIHZGRWQV-UHFFFAOYSA-N 490.581 4.439 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3cccc(C(C)=O)c3)cc2c1 914067 SRYPUAGHLOGBDW-UHFFFAOYSA-N 464.543 4.277 0 40 JIAB COc1ccc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cccc(C(C)=O)c3)c(=O)[nH]c2c1 915078 IKPXGZXZAHUHCJ-UHFFFAOYSA-N 476.554 4.130 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 926077 VENBWHZGRKBKTH-UHFFFAOYSA-N 460.582 4.179 0 40 JIAB COc1ccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 972050 BNXVHHIHXCRTPQ-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C3(Br)c3ccccc32)cc1 2078150 DKOVIQGHZJNUQZ-YPHDTHBOSA-N 488.337 4.376 0 40 JIAB CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 2108225 CDZRYNQLEUMRFT-HJPURHCSSA-N 476.529 4.196 0 40 JIAB biogenic COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4cccc(OC)c4)C(=O)N23)cc1 2149469 VTLYJQOBPFOPKG-NOZRDPDXSA-N 481.508 4.446 0 40 JIAB biogenic Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3Cl)c2)c2ccccc2c1=O 2215424 NTMZQXOCJCWKKU-UHFFFAOYSA-N 474.948 4.343 0 40 JIAB COC(=O)c1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2cc(C)on2)cc1 2244937 ZSADKICAMYBWSD-LJQANCHMSA-N 450.834 4.279 0 40 JIAB CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(=O)Nc4cccc(Cl)c4)c(N)c23)CO1 2374280 HDWBAORSRFVPRY-UHFFFAOYSA-N 472.998 4.472 0 40 JIAB COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC 2417382 OMRYTUBAUUTFCZ-UHFFFAOYSA-N 494.598 4.321 0 40 JIAB C[C@@H]1CCCC[C@H]1n1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1cccnc1 2663255 KBCKXMHJOSGEGJ-DNVCBOLYSA-N 463.563 4.397 0 40 JIAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)Nc1ccc2c(c1)OCO2 2720864 YHFRAUGMNTXTLD-UHFFFAOYSA-N 488.500 4.466 0 40 JIAB C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl)C(=O)N1CCc2ccccc21 3544731 NPFUKBWREHIYJB-KRWDZBQOSA-N 498.988 4.300 0 40 JIAB NC(=O)c1nc(-c2ccc(OCc3ccccc3)cc2)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1 4176036 HDEKIBAEDVZDNS-UHFFFAOYSA-N 471.904 4.107 0 40 JIAB Cc1cccc(NC(=S)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1 6442509 MWJSQYMRKKNNAT-UHFFFAOYSA-N 472.570 4.402 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)c(C)n1CCc1ccccc1 8727086 VXCJWYWLHGEXCD-MUUNZHRXSA-N 457.574 4.474 0 40 JIAB Cc1nc(-c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2)cs1 8774359 HLBLQWAFEAXDFO-SFHVURJKSA-N 492.022 4.482 0 40 JIAB COc1ccc(CC[C@]2(C)NC(=O)N(Cc3nnc(-c4ccc(Br)s4)o3)C2=O)cc1 9051376 ABBDSXQBFIWBKE-FQEVSTJZSA-N 491.367 4.013 0 40 JIAB Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=S)NC(=O)COc1cccc(C)c1C 9190364 UOZPVCQIPYIOCM-UHFFFAOYSA-N 463.538 4.377 0 40 JIAB CC[C@@H](C)Nc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 9203229 MVRXPHHJRIKURC-OAHLLOKOSA-N 450.607 4.328 0 40 JIAB COc1cccc(NC(=O)[C@H]2Sc3nnc(COc4ccccc4)n3N[C@H]2c2ccccc2)c1 9295244 YXRGFODEQFKLJC-GOTSBHOMSA-N 473.558 4.264 0 40 JIAB NS(=O)(=O)c1cc(C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)ccc1Cl 9507553 FTAHVIGQQWPDBJ-UHFFFAOYSA-N 457.655 4.021 0 40 JIAB O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(F)cc1)NC[C@H]1COc2ccccc2O1 9546612 PZKCCBQOAAVZGB-NRFANRHFSA-N 490.560 4.046 0 40 JIAB Cc1c(C(=O)OCC(=O)Nc2c(Cl)cccc2C(F)(F)F)sc2nc3n(c(=O)c12)CCC3 9633525 AUXIMHDBLLLDHK-UHFFFAOYSA-N 485.871 4.180 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)c2)cc1 9640750 CIWXORPJEXSUTQ-QHCPKHFHSA-N 483.590 4.046 0 40 JIAB O=C(COC(=O)c1ccccc1Cl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 9663750 CVXFVSIQOBMZFB-UHFFFAOYSA-N 485.389 4.354 0 40 JIAB COc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2CC(=O)Nc1cccc(Cl)c1 9857065 DHVVNUVROGHAFE-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB COc1cc2cc(CNc3ccccc3)c(=O)n(CC(=O)Nc3ccccc3F)c2cc1OC 10272866 HKUDVBBHICXJIL-UHFFFAOYSA-N 461.493 4.409 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1C 10301318 OGJMVDJJGXOWTN-UHFFFAOYSA-N 468.575 4.232 0 40 JIAB COc1ccc(CN2C(=O)[C@@](NC(=O)c3ccc(OC)cc3)(C(F)(F)F)N=C2c2ccccc2)cc1 12420710 IFJNVKAQPZJTMD-RUZDIDTESA-N 497.473 4.181 0 40 JIAB C[C@@H]1Cc2cc(C3=NN=C(Nc4cccc(Br)c4)SC3)ccc2N1S(C)(=O)=O 12555025 PHUVQPSCAWPGSH-GFCCVEGCSA-N 479.425 4.079 0 40 JIAB COc1ccc([C@@H]2CCCCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1 12676244 XMSUXXNQEYXJQO-DEOSSOPVSA-N 474.598 4.379 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)OCC(=O)N3CCc4ccccc43)[C@H]2c2cccs2)cc1 12681507 XAFQOZXBYMUTIQ-CPJSRVTESA-N 460.555 4.283 0 40 JIAB O=c1c2c(-c3ccc(F)cc3)csc2ncn1C[C@@H](O)COc1cccc(Br)c1 12764218 MINNJMRFCXITSZ-MRXNPFEDSA-N 475.339 4.467 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl 12780675 VDQOBDMJKFQIQN-UHFFFAOYSA-N 467.994 4.033 0 40 JIAB COCCN(Cc1ccccc1)C(=O)Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O 12793362 JCGOBADJFPDXSF-UHFFFAOYSA-N 461.587 4.417 0 40 JIAB O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1)c1ccc(F)cc1 12909824 CVJCJTHGGKVPLF-SHQCIBLASA-N 484.575 4.039 0 40 JIAB COc1ccc(-c2noc(Cn3cnc4scc(-c5ccc(F)cc5)c4c3=O)n2)cc1OC 12979041 NDUAHECWBNJNFZ-UHFFFAOYSA-N 464.478 4.380 0 40 JIAB Cc1ccc(CCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc1 12994895 WBYNZEWSQAOSNU-UHFFFAOYSA-N 454.636 4.267 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3C[C@@H]2C)ccc1C 13145431 SRQKOZAIUFOXMN-FQEVSTJZSA-N 492.597 4.345 0 40 JIAB COC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)cc1 13163413 DEYDLBRLASMZJC-OALUTQOASA-N 452.576 4.158 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CSc1nnc(-c2ccccc2Cl)n1N 13164099 MVEFCHOHBFRGSU-GFCCVEGCSA-N 459.000 4.234 0 40 JIAB COc1cccc(N(C(=O)CNC(=O)c2cccs2)[C@H](C(=O)NC2CCCC2)c2ccccc2)c1 13506156 DTBPABKHOAQCON-VWLOTQADSA-N 491.613 4.320 0 40 JIAB CCCOc1ccc(/C=C2\N=C(c3ccc(I)cc3)OC2=O)cc1OC 13590467 MFGFOILJTJFPQF-WJDWOHSUSA-N 463.271 4.433 0 40 JIAB O=C(CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCC1 13669582 DRAINUZOHZTZML-UHFFFAOYSA-N 484.449 4.181 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)NCCc4ccccc4F)c(C)c13)CCC(C)(C)O2 13690279 NZZVRLXFZXMNSL-UHFFFAOYSA-N 453.510 4.254 0 40 JIAB O=C1CN(C(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)c2ccccc2N1 13856376 KDMNFPRUAAUSEL-SANMLTNESA-N 457.555 4.102 0 40 JIAB CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 14399556 YFNSFFFCRAUETL-HSZRJFAPSA-N 470.547 4.301 0 40 JIAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1c2ccccc2SC[C@H]1c1ccccc1 17285894 OCZZXUDCBGCGGX-FQEVSTJZSA-N 461.572 4.340 0 40 JIAB CCc1nc2ccccc2n1CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 17366589 BXHFXSMWANITRW-UHFFFAOYSA-N 462.575 4.058 0 40 JIAB COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 19625162 HHAUHOVXEMQXQT-UHFFFAOYSA-N 488.496 4.469 0 40 JIAB biogenic,in-vitro COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc1 20020055 COARAURPPKXQEY-SFHVURJKSA-N 454.548 4.061 0 40 JIAB C[C@@H](NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(Cl)cc1 20020735 KISXLQQKIDYORT-QGZVFWFLSA-N 470.978 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@H](CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc2)cc1 20034032 LQXMNNLRQHZPKG-RUZDIDTESA-N 461.587 4.245 0 40 JIAB O=C(NCc1ccccc1-n1ccnc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 20485294 NZVMNLHUGACZDE-UHFFFAOYSA-N 472.998 4.020 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3cccc(F)c3)c3ccccc32)cc1 20573965 FLJVRFLCSZRGSZ-RUZDIDTESA-N 461.518 4.052 0 40 JIAB COc1ccccc1/C=C(/C(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2)c1ccccc1 20792548 KSKNIVRJQLIUTR-XMHGGMMESA-N 476.554 4.067 0 40 JIAB NC(=O)N[C@@H](CC(=O)OCC(=O)Nc1ccc(OCc2ccccc2)cc1)c1ccccc1Cl 21136856 XLCXWXYIKLFLHX-QFIPXVFZSA-N 481.936 4.200 0 40 JIAB CC[C@H](Sc1nc2sc3c(c2c(=O)n1CCCN(C)C)CCCC3)C(=O)Nc1cc(C)on1 21760890 PEGAQMGCBRBLOT-INIZCTEOSA-N 489.667 4.094 0 40 JIAB COc1cc(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1OC(F)F 21762902 HKNOMPFJAHFIQQ-UHFFFAOYSA-N 488.409 4.353 0 40 JIAB O=C(Nc1ccc(Br)cc1Br)[C@@H]1CC(=O)N(c2ccccc2F)C1 23224141 CMUMKTFPOURLBU-SNVBAGLBSA-N 456.109 4.342 0 40 JIAB CCOC(=O)Cc1nnc(SCC(=O)N[C@@H](CC)c2ccc(C)cc2)n1Cc1ccccc1 24754055 SXTFZFSOWNZFQN-NRFANRHFSA-N 466.607 4.100 0 40 JIAB O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1 26504703 LSCWQCJFDNFXGW-IBGZPJMESA-N 467.319 4.271 0 40 JIAB Cc1ccc(-c2noc([C@H](C)N3CCN(Cc4ccc(C(=O)N5CCCC5)cc4)CC3)n2)cc1 26600816 BFQVPHLZIUWWQZ-NRFANRHFSA-N 459.594 4.160 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)c(Cl)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 27025384 XMFYVVXYXNDXGC-DDYRAIOVSA-N 493.799 4.368 0 40 JIAB CC[C@H](Oc1ccccc1F)C(=O)N(Cc1cccc2ccccc12)[C@@H]1CCS(=O)(=O)C1 28228615 FGBGQSFPKSTLTN-OFNKIYASSA-N 455.551 4.352 0 40 JIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)s1 29992151 XLRAKAYJOFRVDX-UHFFFAOYSA-N 483.594 4.256 0 40 JIAB COc1ccc(C(C)=O)cc1CC(=O)N1CCN([C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)CC1 31535635 XNKMWPHGBIZWOD-INIZCTEOSA-N 482.968 4.049 0 40 JIAB COc1ccc(CN(Cc2nc(-c3ccc(OC)cc3)no2)S(=O)(=O)c2ccccc2)cc1 33428904 JOMPAUDWNPEGNH-UHFFFAOYSA-N 465.531 4.145 0 40 JIAB COc1cc(C(=O)O)cc(I)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 34862052 JBVIIGRVLXSFLZ-UHFFFAOYSA-N 496.084 4.322 0 40 JIAB CC[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 38753205 VRYSDJVDCFYUCA-IBGZPJMESA-N 460.943 4.035 0 40 JIAB CCN(CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1)c1ccsc1 40089503 JUYLTHWTUZNFHE-AVRDEDQJSA-N 463.669 4.124 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1OC 44849796 CBGYWEBELKHCGW-UHFFFAOYSA-N 496.629 4.483 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 44882369 ICGZOAPXGRRTAK-FQEVSTJZSA-N 485.650 4.354 0 40 JIAB CC(C)[C@@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ncn(C)c1Cl)N(C)C 48313073 OFNOYRVJLOMZBO-MRXNPFEDSA-N 467.850 4.157 0 40 JIAB Cc1ccc(Sc2nccn3c(=O)n(CC(=O)Nc4ccc(C)c(Cl)c4)nc23)c(C)c1 49009070 IKMZYQKWZPJWJF-UHFFFAOYSA-N 453.955 4.260 0 40 JIAB O=C(CSc1nnc(CCc2nc3ccccc3[nH]2)o1)Nc1nc(-c2ccco2)cs1 49448162 KGYTZXXAGNYPJJ-UHFFFAOYSA-N 452.521 4.178 0 40 JIAB CSc1cccc(NC(=O)Cn2c(=O)n(-c3cc(C)ccc3C)c(=O)c3sccc32)c1 57492632 AKAJSKQVPUGDQR-UHFFFAOYSA-N 451.573 4.191 0 40 JIAB Cc1cc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(C)C)c2=O)ccc1F 57494675 KTTZHEOWLYHZRI-UHFFFAOYSA-N 451.523 4.424 0 40 JIAB Cc1c(NC(=O)CN2CCCC[C@@H]2c2nc3ccccc3s2)c(=O)n(-c2ccccc2)n1C 58160098 ZQKFMUGUQXFADI-HXUWFJFHSA-N 461.591 4.260 0 40 JIAB COc1cccc(N2C(=O)NC3=Nc4c(cnn4C(C)(C)C)[C@H](c4cc(OC)c5c(c4)OCO5)[C@@H]32)c1 66091746 FZVNCQUDYFBASK-SFTDATJTSA-N 489.532 4.158 0 40 JIAB O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)N1CCCc2ccccc21 67289033 JZENSIUGXIUNGT-UHFFFAOYSA-N 491.345 4.307 0 40 JIAB CCc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc2c(c1)OCO2 67291029 YCWYOWGUQSQFHV-UHFFFAOYSA-N 473.554 4.467 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)N(C(C)C)C(C)C 97987476 AASLEOHYJVMNLD-KGENOOAVSA-N 450.535 4.454 0 40 JIAB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)Nc3nc(N4C(=O)[C@H]5CC=CC[C@@H]5C4=O)nn32)cc1 101008331 DKHWYTWYSWXJAQ-JAXLGGSGSA-N 487.947 4.452 0 40 JIAB NC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc1 102766570 VUDBRRRYACQNPY-ZVDOUQERSA-N 482.323 4.143 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)[C@@H]4CC=CC[C@@H]4C(=O)O)cc3)C2=O)cc1 113467543 YYSFNRIKXFMSCW-FSSWDIPSSA-N 494.569 4.115 0 40 JIAB O=S(=O)(NC[C@H](O)CN1c2ccccc2CCc2ccccc21)c1ccc(OC(F)(F)F)cc1 205422467 HNXBILKEHPSDSB-IBGZPJMESA-N 492.519 4.161 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCCSc1ccc(Cl)cc1 222727345 FTZKVFJETFNEAI-UHFFFAOYSA-N 497.082 4.364 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 222999265 BMTYOGGGJPLMSL-FQEVSTJZSA-N 461.400 4.307 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)O)cc2C)o1 223073819 QHVURJOPYSMCTP-FGZHOGPDSA-N 451.548 4.357 0 40 JIAB COc1ccc(C)cc1N(CC(=O)NCCOc1ccc(C)cc1C)S(=O)(=O)c1ccccc1 223509619 XXUGOSDEYWEXCW-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccccc2C)S(=O)(=O)c2ccccc2)cc1Cl 223517849 RJSBBNVCNPQHTO-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)cc1 223821786 JNHPBRAWCHOVAP-LJQANCHMSA-N 462.612 4.232 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)COc1ccc(OC)cc1 224288241 DVJZSJJPAWUZAI-SANMLTNESA-N 478.564 4.379 0 40 JIAB CC[C@@H](NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1)c1ccc(C)c(C)c1 225639616 LSVDQNMOASIBPX-QGZVFWFLSA-N 465.000 4.490 0 40 JIAB CCC1(CC)C[C@H](NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c2ccccc2O1 225682804 YIWBFMKEVXCDSK-SFHVURJKSA-N 486.619 4.460 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 225741239 XCONCUDMWBOSAY-CHWSQXEVSA-N 475.394 4.043 0 40 JIAB COc1ccc([C@@H](C)NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225746098 DTJBWOMNWFJQND-MRXNPFEDSA-N 454.573 4.159 0 40 JIAB CN(CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2Cc1ccc(Cl)cc1)c1ccccc1 225791918 IBXUUYLPMHYSRC-UHFFFAOYSA-N 488.034 4.179 0 40 JIAB CCc1cc(Br)cc(C)c1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 226088098 WKPPKWINUJJCBI-KRWDZBQOSA-N 465.413 4.359 0 40 JIAB COc1cccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)c1 248330742 GFPWAQIHWBGSEM-XCUDZRBYSA-N 493.563 4.018 0 40 JIAB CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)CC1CCN(c2ncccn2)CC1 257313428 USIHLLPHIOCINY-PFBJBMPXSA-N 489.664 4.086 0 40 JIAB Cc1ccc(C)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(=O)(=O)c2ccccc2)c1 260834522 MTVPBGRZZVJTTJ-HXUWFJFHSA-N 480.586 4.147 0 40 JIAB COc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)NCc2ccc(C)cc2)cc1 408574825 DKBRROFAVRJDFK-UHFFFAOYSA-N 490.947 4.251 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)N[C@H](C)c1ccccc1 408625204 RKQUDOQENBNFCU-HXUWFJFHSA-N 464.587 4.393 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2)ccc1N1C(=O)[C@@H]2CC=C[C@@H](C)[C@H]2C1=O 408639671 GRVVGHWMPDAKLE-BDQIEHDPSA-N 492.959 4.309 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)CCS(=O)(=O)c1ccc(Cl)cc1 408644651 HNWBMRVGLVYJHK-UHFFFAOYSA-N 488.787 4.011 0 40 JIAB Cc1cccc(CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 408960784 IXTIPZHGSMBXJK-UCQKPKSFSA-N 475.570 4.045 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c(OCC)c1 409152148 AJMGLYMSERWCER-UDWIEESQSA-N 456.520 4.168 0 40 JIAB Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2C)C(C)C)cc1 409173812 KLQVPTLLAUTEPV-XMSQKQJNSA-N 465.623 4.220 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C\c2ccccc2Sc2ccccc2)C1=O 409250814 SHQWDMPDNAVJMZ-HKWRFOASSA-N 459.527 4.378 0 40 JIAB CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)S(C)(=O)=O)cc1 409320709 BZWGAPYOMDFPQG-LBPRGKRZSA-N 475.792 4.294 0 40 JIAB O=C(CN1C(=O)S/C(=C/c2ccccc2F)C1=O)Nc1ccc(I)cc1 409338847 PKHHLROEGOPKGW-OQLLNIDSSA-N 482.274 4.105 0 40 JIAB COc1cc(/C=C\C(N)=O)cc(I)c1OCc1ccc(Br)cc1 409416217 IAWZHAPXCQPBHH-DAXSKMNVSA-N 488.119 4.140 0 40 JIAB O=C1CCc2cc(-c3csc(NC(=O)[C@@H](O)Cc4cccc(C(F)(F)F)c4)n3)ccc2N1 507739654 FCSCSRMOTUUKDY-SFHVURJKSA-N 461.465 4.256 0 40 JIAB COc1ccc2c(C)c(CC(=O)N[C@H](CC(C)C)c3nc4ccccc4[nH]3)c(=O)oc2c1OC 606440340 PISIBHOIDFTAOZ-HXUWFJFHSA-N 463.534 4.441 0 40 JIAB biogenic CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@@H]1c1ccc(I)o1 684399 TWELIANBHRDQBN-QGZVFWFLSA-N 494.314 4.292 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 721106 FSWVFEUCFONWIR-UHFFFAOYSA-N 470.363 4.125 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)C[C@@H](C)CC5)cc1 929546 ZOOJJEARKRBXTN-LBPRGKRZSA-N 451.577 4.397 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCN1C[C@@H](C)C[C@@H](C)C1 2214980 RTFXAOMLPGDHGW-OKILXGFUSA-N 450.377 4.414 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)c(OC)c1 2218191 BDFVXDLXFMRKPW-UHFFFAOYSA-N 480.546 4.246 0 40 JIAB O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1 2399271 UOKRRCRCMDBVNO-UHFFFAOYSA-N 461.334 4.414 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC 2417397 UPZUEQXEFSRDTA-JOCHJYFZSA-N 461.470 4.466 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3ccc(OC)c(F)c3)o2)c1 2663037 DBQVOPNPDHHCSF-UHFFFAOYSA-N 451.545 4.207 0 40 JIAB CCOC(=O)C(C)(C)Sc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2 2720055 QLLZIOBEIPNORT-UHFFFAOYSA-N 455.399 4.077 0 40 JIAB Cc1ccc(C(=O)[C@H](C)OC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 3367589 NMMQDXCIGJNJPK-PRDNPTHXSA-N 455.576 4.388 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc1 3433374 FLHFEIBKGQLMPY-FOCLMDBBSA-N 492.535 4.389 0 40 JIAB COCCn1c(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)nc2cc(Cl)ccc2c1=O 3494096 PNYSRVSDFQTNFW-GFCCVEGCSA-N 452.363 4.469 0 40 JIAB C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCc2nnc(-c3ccccc3)o2)c1 3531630 DZQJIRZPCISTGY-KRWDZBQOSA-N 475.526 4.234 0 40 JIAB O=S(=O)(c1cccc(-c2nnc(SCc3cccc4ccccc34)o2)c1)N1CCOCC1 3531835 SJPZIPDYVQLBRP-UHFFFAOYSA-N 467.572 4.203 0 40 JIAB COc1ccc(NC(=O)CCc2nnc3n(Cc4ccccc4Cl)c(=O)c4ccccc4n23)cc1 8604854 OEPGNYQNSDJIHM-UHFFFAOYSA-N 487.947 4.326 0 40 JIAB O=C(Nc1nnc(-c2ccccc2F)s1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 8685878 ARHKHDXVSIGMDH-UHFFFAOYSA-N 480.974 4.037 0 40 JIAB aggregator CC(C)CC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@](C)(c3ccc4ccccc4c3)C2=O)cc1 8752905 XEXVBYPQQIIXCC-HHHXNRCGSA-N 457.530 4.474 0 40 JIAB CCCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 8871047 QLTJZEMAEKYLJE-LJQANCHMSA-N 488.544 4.449 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 8878076 OXAUVGQJEVPWSI-WIOPSUGQSA-N 460.530 4.057 0 40 JIAB biogenic CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)Cc1nc2scc(-c3ccc(C)s3)c2c(=O)[nH]1 8882862 ILQJEIQHNHUZBN-UHFFFAOYSA-N 495.630 4.441 0 40 JIAB COc1cc(Cl)c(C)cc1NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1Cl)C(C)C 8883723 VXOCQXJKSMDDCB-FQEVSTJZSA-N 467.349 4.247 0 40 JIAB O=C(c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2)CC1 9097226 RZIDUQHXVLIQEB-UHFFFAOYSA-N 489.519 4.469 0 40 JIAB COc1cccc([C@@H]2c3c(C)nn(-c4ccccc4)c3NC(=O)[C@@H]2NC(=O)c2ccccc2)c1 9223687 XXNQSXFWDINKSE-DNQXCXABSA-N 452.514 4.072 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1=O 9477302 BQUYYAUNOWUXRX-MUUNZHRXSA-N 479.540 4.127 0 40 JIAB C[C@@H]1CCC[C@@H](NC(=O)CSc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)[C@@H]1C 9482948 QTDMETSYTYSLJN-JFIYKMOQSA-N 465.641 4.035 0 40 JIAB Cc1cc(C)c(-c2csc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)n2)cc1C 9498824 IBIGDLRRCTUVBM-UHFFFAOYSA-N 489.594 4.148 0 40 JIAB Cc1ccc(-c2csc(NC(=O)COC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)n2)cc1 9666484 OXLOGQPBTLEIHO-UHFFFAOYSA-N 481.549 4.292 0 40 JIAB C[C@H]1CCN(C(=O)CSc2nnc(N3CCOCC3)n2-c2cccc(F)c2)c2ccccc2S1 9781209 MRSCDBCAQHSJCK-KRWDZBQOSA-N 499.637 4.253 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(I)cc1 9903422 VUQNIUQJOUAPTR-UHFFFAOYSA-N 478.311 4.344 0 40 JIAB O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2 10040458 KXSUVNZKYCXHBE-UHFFFAOYSA-N 492.553 4.081 0 40 JIAB COc1cc2sc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)nc2cc1Cl 10041566 LYGPMVOJTRPUJD-UHFFFAOYSA-N 467.956 4.111 0 40 JIAB COC(=O)CCn1c(SCc2cc(OC)c(OC)cc2Br)nc2ccccc2c1=O 10828521 USDMSZFMKMYBHH-UHFFFAOYSA-N 493.379 4.032 0 40 JIAB C[C@@H]1c2ccsc2CCN1C(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 12541891 QRSFUGGEFITHIC-MRXNPFEDSA-N 484.599 4.470 0 40 JIAB O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1 12627267 MPNFRMHRMOYTPF-NRFANRHFSA-N 481.643 4.064 0 40 JIAB CCOc1ccc(NC(=O)c2c(-n3cccc3)sc3c2CCSC3)cc1S(=O)(=O)N(C)C 12761553 YGYUECAREMNAPC-UHFFFAOYSA-N 491.660 4.229 0 40 JIAB O=C(NC1CC1)c1cccc(NC(=O)c2cc(Br)cc(Br)c2O)c1 12995138 MXVPKIIJKCBTAO-UHFFFAOYSA-N 454.118 4.062 0 40 JIAB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)OCO3 13503603 DBZUHGSYHSYVEQ-UHFFFAOYSA-N 499.614 4.041 0 40 JIAB COc1cccc([C@H](C(=O)NC2CCCC2)N(CCC(C)C)C(=O)CCC(=O)Nc2cc(C)on2)c1 13505743 LCNBVVWFXACVDU-AREMUKBSSA-N 498.624 4.385 0 40 JIAB CCOc1ccc([C@H](C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2ccccc2)cc1 13507174 NNKGQOYUNZBUTA-AREMUKBSSA-N 489.572 4.241 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Br)cc12 13629906 JDQUUBOBQDSXGV-UTSGNWPNSA-N 480.337 4.359 0 40 JIAB Cc1sc2nc(-c3cccs3)nc(N3CCN([C@@H](C(N)=O)c4ccccc4)CC3)c2c1C 14196556 PFBUBAIKJLCITJ-HXUWFJFHSA-N 463.632 4.385 0 40 JIAB COc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(CN2C(=O)c3ccccc3C2=O)c1OC 15388905 XGEBDOSWALIPBP-OAHLLOKOSA-N 462.477 4.130 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCc2nc(-c3ccc(OC)c(OC)c3)no2)cc1 15579153 FLGFCBZUGOVMJO-UHFFFAOYSA-N 453.495 4.282 0 40 JIAB CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 16042239 YLPQKVUENIXIQH-OAQYLSRUSA-N 467.543 4.235 0 40 JIAB biogenic O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Br)cc2)N1C[C@H]1CCCO1 16750282 VXAVVLHLRQLQOT-QVKFZJNVSA-N 454.324 4.269 0 40 JIAB COc1ccccc1N1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2)CC1=O 16902661 HVXKQOFRFGUVEJ-NHCUHLMSSA-N 471.557 4.314 0 40 JIAB Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3C)C2)ccc1Br 19857996 BICJAHAIKKUKEE-KRWDZBQOSA-N 465.413 4.246 0 40 JIAB CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)c2)cc1 20049441 IQFJAZVGWKULAF-UHFFFAOYSA-N 491.569 4.020 0 40 JIAB Cc1ccc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c(C)c1 21797678 GBIHEMBESXYEFO-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)COc1ccc(N(Cc2ccc(F)cc2)S(C)(=O)=O)cc1 22232871 GCLYIAXTEUKZLS-GOSISDBHSA-N 486.565 4.057 0 40 JIAB COc1cc(C(=O)N[C@@H](C)c2ccccc2)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253302 IJXDHSFTYGVHTF-SFHVURJKSA-N 468.575 4.161 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCCCCC2)cc1Cl 22269330 VXXRQJZIJTYOJK-JOCHJYFZSA-N 479.042 4.467 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccccc2-n2ccnc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430268 GTOUCDRGFPJWQU-UHFFFAOYSA-N 474.586 4.001 0 40 JIAB COc1ccc(C)cc1NC(=O)Cn1cccc(-c2nc(-c3ccc(Br)cc3)no2)c1=O 23126327 OANYENANZHPJFR-UHFFFAOYSA-N 495.333 4.284 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)OCc3cc(C)no3)[C@@H]2c2ccccc2OC)cc1 24420100 QEXLHTDSYLHSDA-QPPBQGQZSA-N 450.491 4.228 0 40 JIAB CN(c1ccc(OCC(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(Br)cc1 24777940 NNOMCTGULBTXID-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@H](c2ccco2)N(C)C)cc1OC 25045629 YLEIAXUAEJLMAG-OAQYLSRUSA-N 460.534 4.182 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N(C)[C@H](C)c1cccc(NC(=O)c2ccccc2)c1 25469205 PLDOFDQSBPTLFY-LJQANCHMSA-N 479.602 4.331 0 40 JIAB Cc1c(NC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)c(=O)n(-c2ccccc2)n1C 28647021 FSAMBPAAIDEDHX-OAQYLSRUSA-N 468.557 4.129 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@@](CC)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2 32720215 NWMMXBSVBQGMMO-QMTYFTJSSA-N 497.617 4.154 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1 33254969 YNOSPOSWHCHTHP-UHFFFAOYSA-N 479.606 4.153 0 40 JIAB O=c1c2cc3c(cc2nc(SCc2nc(-c4ccc(Cl)cc4)no2)n1C[C@H]1CCCO1)OCO3 33279743 FLZDWTBLSWDMHX-OAHLLOKOSA-N 498.948 4.300 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2C)cc1 33497578 ZOTBTYLJITXBLJ-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB CS(=O)(=O)N(CCCNc1nc(-c2ccsc2)nc2ccccc12)Cc1cccnc1 36397764 RVLSSRMPOIGOIM-UHFFFAOYSA-N 453.593 4.017 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 38754971 RWAOSGPYBCDMBZ-IBGZPJMESA-N 452.576 4.461 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(OCc3cn4ccccc4n3)c2)CC1 40052662 CDPPKJFQLSJAEK-UHFFFAOYSA-N 474.948 4.165 0 40 JIAB COc1cccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)Nc3ccccc3C)n2)c1 41104899 ZSZFMHRJHMWUNE-LJQANCHMSA-N 490.585 4.336 0 40 JIAB Cc1ccc(-c2cc3c(nc(C)n3[C@@H]3CCS(=O)(=O)C3)c(C(=O)NCc3ccccc3)n2)cc1 41105078 NGGBZKLURNRWQF-OAQYLSRUSA-N 474.586 4.005 0 40 JIAB CN(C)S(=O)(=O)N(CC(=O)Nc1ccc(CSc2ccccc2)cc1)c1ccccc1F 44885803 JDKBENQCHCFOLC-UHFFFAOYSA-N 473.595 4.370 0 40 JIAB O=C(C1CCN(c2ccc(-c3ccccc3)nn2)CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 56903901 WXWDRGCYPXEQDA-UHFFFAOYSA-N 496.537 4.123 0 40 JIAB CCOc1ccc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1 59475190 ZUSAKLYEMPXRDE-UHFFFAOYSA-N 488.993 4.129 0 40 JIAB Cc1ccccc1OCCNC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1 59475231 GRKFCECPJUYSTC-UHFFFAOYSA-N 458.967 4.039 0 40 JIAB Cc1ccc(NC(=O)CNc2ccc3c(C)cc(=O)oc3c2)cc1S(=O)(=O)N1CCCCCC1 62375246 RIQIOWMHLQJHQZ-UHFFFAOYSA-N 483.590 4.025 0 40 JIAB Cc1ccc(-c2cc(NC(=O)c3ccccc3)c(=O)n(CC(=O)N3CCc4ccccc43)n2)cc1 64605179 QJUQZVXMJXUOCD-UHFFFAOYSA-N 464.525 4.060 0 40 JIAB O=C1c2ccccc2[C@@H]2N1c1ccc(Br)cc1-c1nc(=O)c(-c3ccccc3)nn12 71922022 MJOZLYOYPVAYIH-JOCHJYFZSA-N 457.287 4.256 0 40 JIAB CC(C)n1ncc(C(=O)OCc2csc(-c3ccc(S(C)(=O)=O)cc3)n2)c1C(F)(F)F 95947499 XZMOLQFUFNZFCC-UHFFFAOYSA-N 473.498 4.367 0 40 JIAB CC(C)(C)OC(=O)[C@H]1CC(C(=O)Nc2ccc(NC3CCOCC3)cc2)=NN1c1ccccc1 95947891 WCCVQOJIVJSONO-HSZRJFAPSA-N 464.566 4.193 0 40 JIAB COc1ccc(-c2cc3ccc(OCCN4C[C@@H]5C[C@@H](C4)c4cccc(=O)n4C5)cc3oc2=O)cc1 101255357 UBUOVOKOPCPNGE-UGKGYDQZSA-N 484.552 4.128 0 40 JIAB O=C(COC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)Nc1ccccc1C(=O)NC1CC1 102419203 WVQFDUDCWSRXRK-FNZWZJOASA-N 489.410 4.185 0 40 JIAB CCOc1ccccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)CC1=O 138944426 JILQMVIJJUUTAS-ZDUSSCGKSA-N 495.757 4.036 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Cl)cc1 139057276 CUDCQVZOOQFOSV-UHFFFAOYSA-N 453.720 4.312 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc(Br)cc2F)s1)c1ccc(Cl)cc1 222941879 FSVSIMMWCWZUAC-UHFFFAOYSA-N 491.751 4.146 0 40 JIAB CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CCc1ccc2c(c1)OCO2 223266476 HQKZAEXJINCBDS-VWLOTQADSA-N 472.585 4.433 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccccc2C(=O)N2CCCCC2)S(C)(=O)=O)c1 223364378 GWTVLXVECZWTPK-UHFFFAOYSA-N 471.623 4.114 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 223666064 NZHBEHRJQYVLBS-QFIPXVFZSA-N 470.610 4.367 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 223912795 BJZCLIJRTXLRPK-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCCCc2ccc(Cl)cc2)s1)c1ccccc1Cl 224151328 MQNAZEUJWQEDLC-UHFFFAOYSA-N 471.391 4.008 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224824385 IJEMFHZEOBTMCX-QGZVFWFLSA-N 498.476 4.450 0 40 JIAB COc1ccc(CCNC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(C)cc2)cc1OC 224838503 ZMIGIIMQMWLZGI-PGMHBOJBSA-N 450.560 4.204 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(c1)OCCO2 225128966 NHCGWJWZDBUISC-UHFFFAOYSA-N 492.903 4.315 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)c1 225145309 YNXAHUHAMLOMLV-INIZCTEOSA-N 461.609 4.054 0 40 JIAB CC(C)n1c(=O)sc2cc(S(=O)(=O)Nc3ccccc3C(=O)N3CCCCCC3)ccc21 225714020 QHAXVNHHPYDUBK-UHFFFAOYSA-N 473.620 4.461 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=NN23)cc1 229622915 ZYGOTKFLKXJDRS-KIHHCIJBSA-N 485.927 4.110 0 40 JIAB Cc1cccc(S(=O)(=O)N2CCC(COc3ccc(F)cc3)(CC(=O)N3CCCCC3)CC2)c1 257235369 GXNVZJLDPLAOLZ-UHFFFAOYSA-N 488.625 4.387 0 40 JIAB CCCc1nc2ccccc2n1CC(=O)N1CCC[C@H](Cc2cc(Nc3cc(C)n[nH]3)nc(C)n2)C1 257279725 OHXMXKRVMSPHJV-HXUWFJFHSA-N 486.624 4.344 0 40 JIAB COc1cccc(C[C@H]2CC[C@@H]3CN(C(=O)c4ccccc4OCCN4CCCC4=O)C[C@@H]32)c1 257335913 YMKHFSSYKNSPFD-TZBSWOFLSA-N 462.590 4.037 0 40 JIAB Cc1c(C(=O)N2CCCC[C@@H]2c2ncc(Cc3ccc(F)cc3)o2)sc2ncn(C)c(=O)c12 257338773 YYXRQVZLAAQILL-GOSISDBHSA-N 466.538 4.389 0 40 JIAB Cc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccccc6)C(=O)[C@@H]54)[C@H]23)cc1 257372920 DVOGOCFWCLXQJE-WZGFBNHNSA-N 474.607 4.423 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 408588931 DDSFNXILSZCLIB-NSHDSACASA-N 465.786 4.029 0 40 JIAB Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3n2NC(=O)C(=O)Nc2ccc3c(c2)OCO3)cc1 408609245 QPKYZNSNPGXZGM-UHFFFAOYSA-N 490.903 4.293 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)ccc1N1C(=O)[C@@H]2CC[C@@H](C)C[C@H]2C1=O 408638455 CJNLKTCLHOXJHG-ODBMFVKLSA-N 488.584 4.436 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@H]5[C@H]6CC[C@@H](C6)[C@@H]5C4=O)c3)CC2=O)cc1Cl 408640556 JHYOSYKIFAQJDL-LTSYSURUSA-N 492.959 4.142 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)c3)CC2=O)cc1Cl 408644270 SGSLOSCDMLYSCR-MAODMQOUSA-N 480.948 4.287 0 40 JIAB Cc1ccc(-c2nnc(CN(C)C(=O)COc3ccc(Br)cc3Cl)o2)cc1 408714039 HEWYSCKCWLQWGO-UHFFFAOYSA-N 450.720 4.498 0 40 JIAB COc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409189890 UNQXCBFWDNGXAN-MFOYZWKCSA-N 475.910 4.270 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(Br)c(O)c(I)c2)C1=O 409235507 BUPAOHRJPYGMSM-UXBLZVDNSA-N 468.110 4.206 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1-c1ccccc1O 409412464 MMOMVYDHXTYKTD-UHFFFAOYSA-N 494.358 4.314 0 40 JIAB Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCc4nccn4C)cc3)C2)c1 585271196 TZCTYKLIMPCOFK-RUZDIDTESA-N 455.986 4.367 0 40 JIAB COC1(COc2ccc(Cl)c(Cl)c2)CCN(CC(=O)NCc2cccc(F)c2)CC1 585274662 YBJXLCFYYWGQFZ-UHFFFAOYSA-N 455.357 4.309 0 40 JIAB Cn1c(CCCCCN2C(=O)[C@@H](C(N)=O)[C@H]3C[C@@]2(C)Oc2ccccc23)nc2cc(Cl)ccc21 604418523 JVMJETZLKOLYCQ-YPAAYVHUSA-N 480.996 4.166 0 40 JIAB COCC(=O)N1CCCCCCCN(Cc2coc(C)n2)Cc2cc(-c3cncnc3)ccc21 643563040 GZUYACPWFWJJHL-UHFFFAOYSA-N 463.582 4.386 0 40 JIAB O=C1NCCCCCOc2ccc(C(=O)NCCOc3ccccc3)cc2Cc2cccc1c2 643577865 HKDLRTKEZXQXHC-UHFFFAOYSA-N 458.558 4.379 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)c3cnc4ccccc4n3)Cc3ccccc31)N2C 643578261 KIOBSQMFFRZUEL-YADHBBJMSA-N 471.605 4.272 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc3c(c2)Cc2cccc(c2)CNCCOCCO3)cc1 643585086 ZMNBZQWIJNKGGR-UHFFFAOYSA-N 460.574 4.105 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cnn(Cc2ccccc2)c1Br 1124778680 VJFSUHUPBXCKAV-UHFFFAOYSA-N 455.356 4.021 0 40 JIAB COc1cc2cc(CN(C[C@H]3CCCO3)C(=S)Nc3cccc(C)c3)c(=O)[nH]c2cc1OC 895606 NXOGYTFGRLTLBF-HXUWFJFHSA-N 467.591 4.232 0 40 JIAB Cc1cc2cc(CN(Cc3ccc(F)cc3)C(=S)NC[C@@H]3CCCO3)c(=O)[nH]c2cc1C 1224581 OBTHDJBSCLRYBC-QFIPXVFZSA-N 453.583 4.340 0 40 JIAB O=C(O)c1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(Br)(c4ccccc43)[C@@H]2C1=O 2060711 NSVDRYODDBNTFR-HRZAVBMWSA-N 474.310 4.288 0 40 JIAB CCCCOCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)C1=O 2103452 VGPIVLDQXQIIHC-IGKIAQTJSA-N 475.589 4.068 0 40 JIAB biogenic CCOc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)ccc1O 2104616 AEMFCFMXFWCPLU-BXGJXOGNSA-N 465.546 4.428 0 40 JIAB Cc1oc2cc3oc(=O)c(CCC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1-c1ccccc1 2113878 YDNORMNQUHRUTP-UHFFFAOYSA-N 472.541 4.480 0 40 JIAB biogenic NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2Cc2ccco2)cc1 2443189 IJWQPYAGTQFCRB-UHFFFAOYSA-N 467.938 4.070 0 40 JIAB O=C(Cn1cc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2cc(F)ccc21)Nc1ccccc1 2691673 BLBCUFQTXGFWMX-UHFFFAOYSA-N 470.909 4.266 0 40 JIAB COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1 3229001 JWWYOOUBJSWIGX-UHFFFAOYSA-N 465.506 4.273 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(-c3cccs3)n2C[C@H]2CCCO2)n(-c2ccccc2)n1 3349907 YTEYKYWFLIFMAU-GOSISDBHSA-N 480.619 4.411 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc(=O)c3c(-c4ccccc4)csc3[nH]2)cc1 3452826 BEWZWOGTGKDEAG-UHFFFAOYSA-N 451.573 4.111 0 40 JIAB COCCNC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1 3475650 INYQOFZUHTWGMM-UHFFFAOYSA-N 454.939 4.460 0 40 JIAB CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)CCCC3 8593542 HFFKVWTVAFXDJD-UHFFFAOYSA-N 474.026 4.395 0 40 JIAB CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CC(C)(C)CC1=O 8715862 JCJHEXFTZSRXRA-UHFFFAOYSA-N 468.641 4.316 0 40 JIAB Nc1c(N(Cc2ccccc2)C(=O)/C=C/c2cc3ccccc3o2)c(=O)[nH]c(=O)n1Cc1ccccc1 8718949 TZZNYWHMMBVYHK-FOCLMDBBSA-N 492.535 4.160 0 40 JIAB O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 8719005 VMDJWYZLBIJUFE-UHFFFAOYSA-N 497.926 4.296 0 40 JIAB COc1ccc(-c2csc3ncn(CC(=O)Nc4ccc5c(c4)CCC5)c(=O)c23)cc1OC 8751485 UVYXBIZTNYCGDB-UHFFFAOYSA-N 461.543 4.270 0 40 JIAB COc1cccc(NC(=O)CSc2nc(CC(=O)NCc3ccccc3Cl)cs2)c1 8850926 SNLNFFVQMWWJQJ-UHFFFAOYSA-N 461.996 4.395 0 40 JIAB COc1ccccc1-c1nnc(SCC(=O)N2CC(=O)Nc3ccccc32)n1CCc1ccccc1 9128048 ZELDSRBZNDDDBY-UHFFFAOYSA-N 499.596 4.274 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1)c1ccc2ccccc2c1 9391650 LIMRZYLDBXVTTK-XXBNENTESA-N 499.592 4.062 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2cccs2)cc1 9427731 SAEHTSVHOSYKFB-OAQYLSRUSA-N 493.610 4.456 0 40 JIAB CCn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1C1CC1 9580747 QZWKQGKZHQLWQL-UHFFFAOYSA-N 456.593 4.334 0 40 JIAB COc1cccc(CN(C)C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1OC 9587077 UIJKANLOJSPWNJ-UHFFFAOYSA-N 481.014 4.194 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)N3CCc4ccccc43)n2CC(C)C)cc1OC 9699359 AIJZOCUGJUAOFG-UHFFFAOYSA-N 452.580 4.300 0 40 JIAB Cc1cc(CSc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)no1 9745880 LKIXNWRDLUGTQC-UHFFFAOYSA-N 481.559 4.118 0 40 JIAB Cc1ccc(NC(=O)c2ccccc2NCC(=O)N(C2CCCCC2)[C@H]2CCS(=O)(=O)C2)cc1 9835975 FMTVKRKDEVPITK-QFIPXVFZSA-N 483.634 4.008 0 40 JIAB C[C@@H]1CCc2[nH]c3ccc(C(=O)OCC(=O)Nc4cc(S(C)(=O)=O)ccc4Cl)cc3c2C1 9884536 GVZNRSWWWRBDDA-CYBMUJFWSA-N 474.966 4.145 0 40 JIAB COCCCNC(=O)CN(C)c1nc(CSc2ccccc2)nc2sc3c(c12)CCC3 9884735 QRHGTULVXQKDGV-UHFFFAOYSA-N 456.637 4.061 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)N1CCCc2ccccc21 9953174 HJUIYYGECHKQJJ-FQEVSTJZSA-N 452.555 4.335 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2)cc1 9991885 VJNRDNMLKHJKHF-UHFFFAOYSA-N 477.630 4.346 0 40 JIAB CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 10133706 ICTUUSGHPRVFPO-FQEVSTJZSA-N 485.993 4.075 0 40 JIAB O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 10213711 NOUINSIQYHSJEM-SFHVURJKSA-N 461.543 4.279 0 40 JIAB Cc1cc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)o2)c(C)c1 11726719 HINAWPXGTGSBJP-UHFFFAOYSA-N 474.970 4.074 0 40 JIAB CN(C)S(=O)(=O)c1ccc(NC(=O)c2c(O)nnc(-c3ccccc3)c2-c2ccccc2)cc1 12016310 ALMIJZWVGVULQQ-UHFFFAOYSA-N 474.542 4.019 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cc(=O)c3cc(CC)ccc3o2)c(C(=O)OCC)c1C 12062516 UMBAEUABQUFQCE-UHFFFAOYSA-N 457.504 4.331 0 40 JIAB CCSc1nnc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)s1 12140573 DUEWZYFVTLHPMR-UHFFFAOYSA-N 491.689 4.192 0 40 JIAB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1NC(=O)C12CC3CC(CC(C3)C1)C2 12377373 QQZQZWVJAQTINL-PWSJFABNSA-N 452.554 4.126 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 12529026 NLTFCTYZXGGBNH-CYBMUJFWSA-N 450.486 4.430 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCC(=O)c1ccc2ccccc2c1 12555782 ZODQDKIJPNIDKF-UHFFFAOYSA-N 465.571 4.373 0 40 JIAB CN(C)S(=O)(=O)c1ccc2oc(SCCOc3cccc(Br)c3)nc2c1 12578729 OGGHSAJNFALRNF-UHFFFAOYSA-N 457.371 4.012 0 40 JIAB CCn1c(SCC(=O)Nc2ccccc2C(=O)NCc2ccco2)nnc1-c1cccs1 12599236 GNKWYGUQHRASAJ-UHFFFAOYSA-N 467.576 4.280 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CCCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1 12854311 FMOWZXVTOPTMBL-HXUWFJFHSA-N 489.663 4.255 0 40 JIAB CN(c1ccc(-c2csc(NC(=O)COc3cccc4ccccc34)n2)cc1)S(C)(=O)=O 12886535 YORHCJYPCNNLIM-UHFFFAOYSA-N 467.572 4.377 0 40 JIAB COc1ccc(-c2nnc([C@H](C)OC(=O)c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)cc1 12921039 ZCCBBFKQNGBSCQ-KRWDZBQOSA-N 482.496 4.421 0 40 JIAB Cc1ccccc1N1CCN(c2nc(CN3CCOCC3)nc3sc4c(c23)CC[C@H](C)C4)CC1 13041108 GWNXHWZVJPSKMS-IBGZPJMESA-N 477.678 4.283 0 40 JIAB C[C@H]1CCCC[C@H]1NC(=O)CN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1 13063280 UARQTHNNIVDRFV-IFXJQAMLSA-N 459.395 4.472 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1)c1ccccc1 13108502 NPYYLVQEKPIILW-MRXNPFEDSA-N 485.993 4.334 0 40 JIAB O=C(CN(Cc1ccco1)Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 13117980 LTTBXVCEHWGQTG-UHFFFAOYSA-N 473.620 4.157 0 40 JIAB CC(C)(C)[C@@H]1CCc2c(sc3nc(CN4CCN(C(=O)c5ccccc5F)CC4)[nH]c(=O)c23)C1 13513516 PNCICRMSSZEVPD-MRXNPFEDSA-N 482.625 4.233 0 40 JIAB COc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc(SCc2ccc(Cl)cc2)n3C)c(OC)c1 13567494 IAKGQVJOROPAFX-QGZVFWFLSA-N 471.966 4.217 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCC(c2nc3ccccc3o2)CC1 14197213 RUUIDFSYGPUEHN-UHFFFAOYSA-N 481.618 4.341 0 40 JIAB O=c1[nH]c(CN2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)nc2sc3c(c12)CCCC3 15170484 FHJRBCWKBVXHBL-UHFFFAOYSA-N 492.674 4.069 0 40 JIAB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(-c2ccc(S(C)(=O)=O)nn2)c1 15880817 UOPVYTXCFZBPLM-GFCCVEGCSA-N 466.346 4.260 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)C3CC3)s2)cc1=O)c1ccccc1Cl 16047825 ZJMPJOXDZSHKML-UHFFFAOYSA-N 463.924 4.005 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(C(=O)O)cc3)C2=O)cc1C 16312436 HJQXBGPSLPGUFJ-BKUYFWCQSA-N 475.526 4.467 0 40 JIAB Cn1c(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2)nc2ccccc21 16695596 PGSWBVNGYMCEKV-UHFFFAOYSA-N 486.956 4.026 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCC(C)(c2ccccc2)c2ccccc2)c1 16966922 VAPGSBCRAJKFFW-UHFFFAOYSA-N 456.995 4.326 0 40 JIAB CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(OC)cc2)cc1 17307645 BPPXAVMRMWSMNP-UHFFFAOYSA-N 480.586 4.417 0 40 JIAB Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C)C2 19293575 ZRVUZCBMXKKSFZ-KRWDZBQOSA-N 473.573 4.230 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1cccc(O)c1 19820615 YJGYXOPDFDYNMM-DNQXCXABSA-N 455.514 4.100 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NC[C@@H]4CCCO4)cc3c2)cc1Cl 20448134 JMOQWUGZQJIXCS-INIZCTEOSA-N 495.022 4.297 0 40 JIAB CCOC(=O)c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2OC)cc1Cl 20455156 UMYVBYQMAMAKQE-UHFFFAOYSA-N 494.997 4.342 0 40 JIAB Cc1ccc(OCn2ccc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)n2)c(C)c1 20528499 MKTRNPZVNFGNNH-UHFFFAOYSA-N 456.949 4.287 0 40 JIAB COc1ccccc1NC(=O)Cc1noc(COC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)n1 21234966 ROLMUOWBOHUKEJ-INIZCTEOSA-N 486.528 4.289 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(Cn3c(Cc4ccccc4)nc4ccccc43)CC2)c1C 22802381 SLENBQIGAUMXMP-UHFFFAOYSA-N 467.617 4.458 0 40 JIAB CN(C(=O)Cn1nc(-c2cccs2)c2sc(N3CCCCC3)nc2c1=O)c1ccccc1 23108933 PDEXWLNRJBEEMS-UHFFFAOYSA-N 465.604 4.235 0 40 JIAB COC(=O)c1ccc(CSc2nnc(SCC(=O)c3cc(OC)ccc3OC)s2)o1 25606519 OXFFJIRMLDLCPG-UHFFFAOYSA-N 466.562 4.202 0 40 JIAB CC(C)c1cccc(C(C)C)c1NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12 25608267 YXBYZPZTAXEFCY-UHFFFAOYSA-N 497.617 4.048 0 40 JIAB CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 28045850 HGMHJPJELDNZSS-UHFFFAOYSA-N 484.418 4.382 0 40 JIAB CC[C@@H](Oc1ccccc1F)C(=O)N(Cc1cccc2ccccc12)[C@H]1CCS(=O)(=O)C1 28228620 FGBGQSFPKSTLTN-NZQKXSOJSA-N 455.551 4.352 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)NCCOc1ccc(F)cc1 29299185 CDPOWXTZYPQEKZ-VGOFMYFVSA-N 474.941 4.488 0 40 JIAB COc1cc(C2C(C(=O)NCc3ccccc3)=C(C)NC(C)=C2C(=O)NCc2ccccc2)ccc1O 31829990 UGNGKMLYERJFDD-UHFFFAOYSA-N 497.595 4.268 0 40 JIAB CNS(=O)(=O)c1cc(NC(=O)c2ccc(-c3cccc(Br)c3)nc2C)ccc1C 32206886 WMUOCZHGWAULKX-UHFFFAOYSA-N 474.380 4.288 0 40 JIAB CCCn1c(=O)c2cc(Cl)ccc2n2c(SCC(=O)Nc3ccc(C)cc3C)nnc12 33255056 MHXSWHWCLWIBHG-UHFFFAOYSA-N 455.971 4.455 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@H]3CCCN4CCCC[C@@H]34)C(C)=O)CCCCC2)cc(OC)c1 33435680 WREUVRAFUVFBKL-BWKNWUBXSA-N 471.642 4.458 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)c(Cl)c3)C2=O)ccc1OC 33782138 YSJMJCOCNMMTMH-VXLYETTFSA-N 476.938 4.431 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2OCC)S(=O)(=O)c2ccc(F)cc2)cc1 33829077 QWKPPYUBEUIZGL-UHFFFAOYSA-N 472.538 4.457 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 34887519 LSGYIPUSZCKTJO-TWOQFEAHSA-N 492.638 4.468 0 40 JIAB CCN1CCC2(CC1)N=C(SCC(=O)Nc1cc(F)ccc1F)C(c1ccc(F)cc1)=N2 35372793 FEIOCVAUZWJTMJ-UHFFFAOYSA-N 460.525 4.489 0 40 JIAB COc1cccc(N2CCN(CC(=O)N3N=C(c4cccs4)C[C@H]3c3cccs3)CC2)c1 35414298 GVJDNPIQUJDMAU-NRFANRHFSA-N 466.632 4.318 0 40 JIAB O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)N1CCCc2ccccc21 35590648 FVXVIWOBOALLGB-UHFFFAOYSA-N 489.576 4.239 0 40 JIAB COc1ccc(NC(=O)c2c(NC(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)O)sc3c2CCC3)c(OC)c1 35897720 VXEMJIIGRZXVQO-MUMOYOIYSA-N 496.585 4.358 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)[C@H](C)C(=O)Nc1cc(Cl)cc(Cl)c1 36413010 HBGFBKJLIMZMFE-UONOGXRCSA-N 463.365 4.016 0 40 JIAB CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccc(I)cn1 57315805 FVEVXFZIZBJZDX-UHFFFAOYSA-N 461.097 4.245 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NCc1cccc(CN2CCO[C@H](C)C2)c1 58144977 REOLFDWVLFLRTR-GOSISDBHSA-N 452.986 4.044 0 40 JIAB O=C(Cn1nc2c(-c3nc(-c4cccc(Cl)c4)no3)cccn2c1=O)Nc1ccc(F)c(Cl)c1 67219408 CPBCLLXYHYCZKC-UHFFFAOYSA-N 499.289 4.298 0 40 JIAB CCCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2cc(C)[nH]c2c1=O 67238387 WQEYZBNDGAKQGC-UHFFFAOYSA-N 467.364 4.466 0 40 JIAB NC(=O)c1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)Nc2ccccn2)cc1 67295035 MMUVLKVPGGDKEB-ROMGYVFFSA-N 463.291 4.174 0 40 JIAB CC(=O)O[C@@H]1C[C@H](OC(=O)c2ccc(Cl)cc2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1 77269702 XHRJNOXRTTZFEQ-OTWHNJEPSA-N 453.274 4.054 0 40 JIAB in-vitro CCOC(=O)c1c(/C=C/C(=O)N(Cc2ccccc2OCC)C[C@H](C)O)c(C)n(CC)c1C 78282116 CVFVYAJNNNUKRE-JJJPLKNQSA-N 456.583 4.123 0 40 JIAB Cc1c(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)oc2cc(O)ccc2/c1=N/NC(N)=S 104291976 SVIMIXUSMWIVGH-CVKSISIWSA-N 470.860 4.020 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1OC 216488386 XPONIFORDNNOSH-GFCCVEGCSA-N 494.919 4.019 0 40 JIAB CCOC(=O)c1c(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)sc2c1CCCC2 222656388 RYIYVVLGNSSZBO-UHFFFAOYSA-N 478.636 4.297 0 40 JIAB COc1cccc(N(CC(=O)NCCOc2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 223572034 IVDJRGXBWPAMTE-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)cc2C)c2ccc(C)cc2)cc1 223738432 SIVRGKHJQGDUJM-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 223741347 HRFMRUYHKNVBKK-GOSISDBHSA-N 479.042 4.233 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1 223759531 CHZBRWPLIOMUTL-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3ccc(C)cc3C)cc2)cc1 223845303 WRDCQKQQODBTLZ-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)NCC2CCCCC2)c2ccc(Cl)cc2)cc1OC 223907796 LJBQDDPMELLNKL-UHFFFAOYSA-N 481.014 4.249 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1nc(-c2ccc(Cl)cc2)no1 223932291 PGPSNOUCOXHKAC-MOSHPQCFSA-N 462.893 4.379 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCCCCC2)cc1 224406265 OSMGDAAQKSPBHN-UHFFFAOYSA-N 499.677 4.046 0 40 JIAB COc1cccc(OCCNC(=O)CN2c3ccc(C(C)C)cc3-c3ccccc3S2(=O)=O)c1 224563746 OKAAFKWJNIVQSQ-UHFFFAOYSA-N 480.586 4.190 0 40 JIAB CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc(Cn2ccnc2)cc1 224630978 DHRGBUHWTXCSEL-UHFFFAOYSA-N 452.312 4.016 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2cccc3cccc1c23 225031094 CIQFFYSYPUVIKC-VQTJNVASSA-N 457.574 4.440 0 40 JIAB CC(C)n1c(=O)sc2cc(NC(=O)CN(c3ccc(C(C)(C)C)cc3)S(C)(=O)=O)ccc21 225150087 AMKNAEBKQZMIFT-UHFFFAOYSA-N 475.636 4.346 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1cccc(Cl)c1 225594751 CJQFMLQKQNSGCD-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB Cc1ccc(NC(=O)CCCN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1N1CCCC1=O 225616465 GQZFIJLNBDBDDV-UHFFFAOYSA-N 478.014 4.269 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 226054447 XAYLGLGAZMGEBP-UHFFFAOYSA-N 469.401 4.079 0 40 JIAB Cc1cc(Oc2ccccc2)nc(C2CCN(C(=O)C3(C)CCN(c4ncccn4)CC3)CC2)n1 257270277 MTMXCKWDYSFLCW-UHFFFAOYSA-N 472.593 4.380 0 40 JIAB C[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1)c1ccc2c(c1)CCC2 260937080 OUDQABBURBCZLE-AVRWGWEMSA-N 462.571 4.009 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc5ccccc45)c3)C(=O)[C@H]21 408658166 IBZUIXPDDYEESU-RKLBZIAJSA-N 480.520 4.337 0 40 JIAB CCc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409023429 WVSPFYGVGDETPM-UHFFFAOYSA-N 468.575 4.409 0 40 JIAB CC[C@H](C)Oc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 409108667 YHKOCUHKLJYHRQ-ALNRQSLMSA-N 472.357 4.233 0 40 JIAB CCN(CC)C(=O)Cn1cc(/C=C2\SC(=O)N(CC)C2=O)c2cc(Br)ccc21 409148036 WYYBPQSCNFELSA-MFOYZWKCSA-N 464.385 4.328 0 40 JIAB Cc1ccc(-n2nc(C(=O)N3CCC(C(=O)c4ccc5c(c4)NC(=O)[C@H](C)O5)CC3)c3c2CCC3)cc1 589512316 WKFXLVGLPZMMED-SFHVURJKSA-N 498.583 4.124 0 40 JIAB CNS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3F)o2)s1 641907602 JXHLJFAJNNGJLE-UHFFFAOYSA-N 471.535 4.047 0 40 JIAB CC(=O)N1CCCCCCCN(C(=O)COc2ccc3c(c2)OCCO3)Cc2ccccc21 643553448 VYKQTEIWQSLSQX-UHFFFAOYSA-N 452.551 4.182 0 40 JIAB CCN1CCOc2ccccc2CCCC[C@]2(CN(C(=O)c3cccc(Cl)c3)CCO2)C1=O 643556331 JILDMPCFDMTBEE-SANMLTNESA-N 470.997 4.205 0 40 JIAB CC(=O)N1CCCCCCCN(C(C)C)Cc2cc(C(=O)NCCN3CCCCC3)ccc21 643579434 YMMASJZGQOVSIB-UHFFFAOYSA-N 456.675 4.430 0 40 JIAB Cc1cc(C(=O)N2CCC3(CCCCc4ccccc4OC[C@H](CC(C)C)NC3=O)CC2)nn1C 643579528 FCIIMJWNAFSFNA-QHCPKHFHSA-N 480.653 4.287 0 40 JIAB CCN1CCCCCN(C(=O)c2cccnc2OC)[C@@H](C(C)C)COc2ccccc2C1=O 643583322 PCUGUOABCJSAKI-JOCHJYFZSA-N 453.583 4.282 0 40 JIAB O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 952942 MGZOAUBPGCKOJX-UHFFFAOYSA-N 464.616 4.234 0 40 JIAB CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Br)cc1 1926418 AQPLWMXIUPJNBX-UHFFFAOYSA-N 456.339 4.139 0 40 JIAB COc1ccc(Cn2c(N)c(C(=O)Nc3ccccc3OC)c3nc4ccccc4nc32)cc1 2377531 LMUWHYOPIZGVRM-UHFFFAOYSA-N 453.502 4.485 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2C[C@H]2CCCO2)cc1 2410745 XZWCBPKCGOACNU-OXQOHEQNSA-N 470.319 4.288 0 40 JIAB O=C(CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1)NC(=O)NCc1ccccc1 2623683 UYDOLGTXYKUHRG-UHFFFAOYSA-N 461.522 4.192 0 40 JIAB C[C@H](Sc1nnc(Nc2ccccc2F)s1)C(=O)Nc1ccc(N2CCOCC2)cc1 2664609 ICINXAORXDHZOC-AWEZNQCLSA-N 459.572 4.377 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O 3274897 LLBRVKZLLBPWLS-MRXNPFEDSA-N 477.538 4.373 0 40 JIAB Cc1ccccc1-n1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nnc1-c1ccncc1 3410557 QTULGDKUUYCSOJ-KRWDZBQOSA-N 473.558 4.163 0 40 JIAB O=C(N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccc(-c5ccccc5)cc4)n3)CO[C@H]12)c1ccccc1 5433942 FRZYGUZZRITKBD-GWMMUDDPSA-N 478.552 4.187 0 40 JIAB biogenic,in-vitro Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cccc(Cl)c2)cc1 6245601 XVTKLQDTWYDYBM-UHFFFAOYSA-N 476.023 4.147 0 40 JIAB O=c1[nH]c2cc3c(cc2cc1CN(Cc1cccs1)C(=S)NCc1ccccc1)OCCO3 6446586 NCQYWOLOXWTXKU-UHFFFAOYSA-N 477.611 4.438 0 40 JIAB CCn1c(SCc2cc(-c3ccccc3)on2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 8725021 WCPZSHXRAHKUKC-UHFFFAOYSA-N 484.603 4.024 0 40 JIAB Cc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5NC(=O)C[C@@H]4C)c(=O)c23)cc1 8736185 OLPOFHKERCMZTH-INIZCTEOSA-N 458.543 4.197 0 40 JIAB CCCCCn1nc(C(=O)NCC(=O)Nc2ccc(Br)cc2C)c2ccccc2c1=O 8987691 AKFRTCGRCHBYNH-UHFFFAOYSA-N 485.382 4.026 0 40 JIAB Cc1c(NC(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2CC(C)C)c(=O)n(-c2ccccc2)n1C 9128550 ZZLLFSJLPMZUJO-QGZVFWFLSA-N 480.594 4.111 0 40 JIAB CCCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)ccc21 9167823 KBOCTZMKKVEKAG-UHFFFAOYSA-N 452.960 4.311 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(OC)cc2)cc1 9238872 MZNGQEDERAWIPH-DHIUTWEWSA-N 487.585 4.038 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9302450 FPGHKIGQCAOUMB-UHFFFAOYSA-N 481.666 4.273 0 40 JIAB Cc1oc2cc(OCC(=O)N3CCN(c4ccccn4)CC3)ccc2c(=O)c1Oc1ccccc1 9530857 INDGGCZLVIXDEU-UHFFFAOYSA-N 471.513 4.016 0 40 JIAB Cc1c(NC(=O)COc2ncnc3sc(-c4ccccc4)cc23)c(=O)n(-c2ccccc2)n1C 9578021 NIYAAKUUSFDOHQ-UHFFFAOYSA-N 471.542 4.174 0 40 JIAB O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 9668455 ABZQNYQJQHVBPL-ACCUITESSA-N 455.514 4.030 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)Nc1ccc2c(c1)OCCO2 9725828 RUWXECUKECDXRN-UHFFFAOYSA-N 471.970 4.023 0 40 JIAB O=C(Nc1cc(Cl)ccc1F)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 9734832 ULOWGZHDTWWDPQ-LBPRGKRZSA-N 475.767 4.281 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NC(=O)N[C@H]3CCCC[C@H]3C)n2CC(C)C)cc1 9882509 INYRRUIDCXUVPY-APWZRJJASA-N 459.616 4.106 0 40 JIAB O=C(CSc1nnc(NC[C@H]2CCCO2)s1)Nc1nc(-c2ccc(F)cc2)cs1 9885357 PBXUWQYZJRTNBW-CYBMUJFWSA-N 451.574 4.122 0 40 JIAB Cc1ccc(N2C(=O)CS[C@]23C(=O)N(CC(=O)Nc2ccc(F)cc2)c2ccccc23)cc1 10272426 ZGAORYRLGVFLMZ-RUZDIDTESA-N 461.518 4.052 0 40 JIAB COc1ccc(NC(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)cc1 11121501 FUJMSEBQYFNLRC-UHFFFAOYSA-N 473.348 4.272 0 40 JIAB Cn1ncc2c(SCC[C@H](NS(=O)(=O)c3ccc(Cl)cc3)c3ccccc3)ncnc21 11684511 LNYFCTQQPTYCBO-IBGZPJMESA-N 474.011 4.219 0 40 JIAB COc1cc(C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc(Cl)c1OCC(N)=O 11742684 IAUDGLQNLKHSOJ-UHFFFAOYSA-N 494.400 4.496 0 40 JIAB COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)NC(=O)[C@H](C)O4)c(C)s2)cc(OC)c1OC 11972208 MHBRQYSPTUIYLB-NSHDSACASA-N 469.519 4.116 0 40 JIAB COC(=O)c1c(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4)[C@@H]3C2=O)sc2c1CCCC2 12017249 OFXKPXNHFCOXLP-VABKMULXSA-N 488.565 4.465 0 40 JIAB C[C@@H](Sc1nnc(-c2cc3c(s2)CC[C@H](C(C)(C)C)C3)n1C)C(=O)NC(=O)NC1CC1 12469055 QTJZMMHIEPPEOS-OCCSQVGLSA-N 461.657 4.163 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=S)N[C@H]1c1cc(OC)c(OC)cc1OC 12557652 GQYXHHHRUNHDKV-NRFANRHFSA-N 460.527 4.043 0 40 JIAB CC(C)n1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccc4c(c3)OCCO4)nc21 12617292 VOACRYHOKFXCRA-UHFFFAOYSA-N 472.501 4.109 0 40 JIAB Cc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@@H](CC(C)C)C(=O)NC2CCCCC2)cc1 12705208 IGDLWJQDPVSWRR-QHCPKHFHSA-N 492.624 4.447 0 40 JIAB CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(C2CCCCC2)cc1 12775233 QUXCLXBSICDPIB-UHFFFAOYSA-N 451.614 4.004 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)OCc2ccc(F)cc2Cl)C(C)C)c1 12810127 RBZMVYZOELUGEY-OAQYLSRUSA-N 499.004 4.007 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2ccccc2I)c1 12871101 DFRNUGAAWBRCGX-SFHVURJKSA-N 466.319 4.084 0 40 JIAB COc1ccc(OC)c([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c1 12874184 KEKPWUFWEMJLKP-RJHBRUQCSA-N 465.546 4.341 0 40 JIAB biogenic C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N(CCc3ccccc3)Cc3ccccc3)c2)C[C@@H](C)O1 12902117 RQRRAJDUWITDPB-DHIUTWEWSA-N 492.641 4.370 0 40 JIAB C[C@H]1c2ccsc2CCN1C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13000489 JWCRXKNSZJVTAD-AWEZNQCLSA-N 472.554 4.314 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N[C@@H](C)c1ccc(Cl)cc1 13030277 GCBWQMSKTUYBAZ-AWEZNQCLSA-N 452.780 4.159 0 40 JIAB Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)N2CCC(c3nc4ccccc4s3)CC2)cc1 13055863 FJGQWFDTTKUSQT-SFHVURJKSA-N 450.608 4.270 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)C3CCCC3)cc2c1 13494296 LURPWCPPDIXKCM-UHFFFAOYSA-N 456.594 4.319 0 40 JIAB CCc1ccc([C@H](C(=O)NC2CCCC2)N(Cc2cccs2)C(=O)CNC(=O)c2ccco2)cc1 13507066 UHJBOKXQGKZZLA-RUZDIDTESA-N 493.629 4.462 0 40 JIAB CCOc1ccc(CNC(=O)c2ccc(N(Cc3ccccc3C)S(C)(=O)=O)cc2)cc1 13673153 OLZGMPPHPQKXLV-UHFFFAOYSA-N 452.576 4.290 0 40 JIAB COC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c1C 13680313 ISDUCOLMHLPFTD-UHFFFAOYSA-N 499.416 4.269 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O 14200806 MIUAKJXIOAXNQQ-UHFFFAOYSA-N 477.948 4.063 0 40 JIAB Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc(N4CCOCC4)nn3)cc2)c(C)cc1Cl 15882163 OTMJXZPAFKYEES-UHFFFAOYSA-N 458.971 4.051 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C(C)=O)cc4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1 16037955 RWYODHDVICUORP-NFGXINMFSA-N 492.531 4.171 0 40 JIAB C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NC(=O)CSc3nc4ccccc4o3)cc2)C1 16043957 MHNAAZVURJCBMM-IYBDPMFKSA-N 459.593 4.225 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(-c5cccnc5)n4N)cc3)sc2c1 16755895 HBZMZIZPCLDKIU-UHFFFAOYSA-N 473.587 4.370 0 40 JIAB CCN(Cc1ccccc1)[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1nnnn1C1CCCCC1 19526629 DZEZURJHRNOTLF-RUZDIDTESA-N 486.576 4.360 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1OC 20010404 ZZLKUUFXXOBGQR-OAQYLSRUSA-N 496.629 4.123 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)Cc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 20037672 XCPWKYSQCGBESG-UHFFFAOYSA-N 470.566 4.387 0 40 JIAB O=c1c2nncn2c2cc(C(F)(F)F)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl 20218568 UGDDULLOKVDBKY-UHFFFAOYSA-N 476.768 4.242 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)n1 20460688 YTUXWERVAXKROT-AWEZNQCLSA-N 462.984 4.359 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)Cc3cc(C)ccc3C)cc2)c1 20487636 KXSDWPQZKNHECO-UHFFFAOYSA-N 454.548 4.303 0 40 JIAB COC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c3c2Cc2cc(OC)c(OC)cc2-3)cc1 20745548 MUAWVVRBWWGJBS-UHFFFAOYSA-N 469.497 4.500 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)c2cc1C 21848645 DDPRZMJMRLGBSS-UHFFFAOYSA-N 462.571 4.070 0 40 JIAB Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2cc(F)ccc2F)cc1S(=O)(=O)Nc1ccc(F)cc1 22196256 FKRSMDIYMSJHSR-CQSZACIVSA-N 492.475 4.397 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)N3CCN(c4ccccc4)CC3)c2)cc1 22533550 STRIWLNOGNWNLA-UHFFFAOYSA-N 469.994 4.412 0 40 JIAB COc1ccc(NC(=O)c2ccc(Cl)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1NC(C)=O 22975861 DKPRQUHPUZJAIC-UHFFFAOYSA-N 491.928 4.499 0 40 JIAB C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)CC1 23175096 HLARJPPAPYIBNO-FPOVZHCZSA-N 497.690 4.183 0 40 JIAB O=C(NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(C(F)(F)F)cc1 25177809 CSAJHYVCNKIMIZ-UHFFFAOYSA-N 480.796 4.445 0 40 JIAB Cc1ccc(S(=O)(=O)N2c3ccc(C(=O)N4CCN(Cc5ccccc5)CC4)cc3C[C@H]2C)cc1 25767368 KKIFSJONJGOWGM-JOCHJYFZSA-N 489.641 4.093 0 40 JIAB CCn1c(SCC(=O)Nc2c(F)cc(F)cc2Br)nc2ccsc2c1=O 27839261 IJRKURKOVCJMIF-UHFFFAOYSA-N 460.325 4.249 0 40 JIAB CC(C)c1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)N2CCOCC2)cc1 28291695 VNDXHVURJPAQOL-OAQYLSRUSA-N 499.405 4.482 0 40 JIAB CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(OC[C@@H]2CCCO2)c1 31267382 NLUJSNPOBBMEHC-ZCYQVOJMSA-N 482.602 4.339 0 40 JIAB COc1ccc(NC(=O)CN(Cc2ccc(C)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1OC 32107015 YFYJLFPKEVSOPS-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB COc1ccc(-c2noc3nc(C4CC4)cc(C(=O)NCCn4cc(Br)cn4)c23)cc1 36618972 YPSBEULFKOZVIV-UHFFFAOYSA-N 482.338 4.165 0 40 JIAB CCOc1ccc(CCNC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1OCC 36702443 QJPGGGFWBLDNCJ-DVYYSZHSSA-N 468.638 4.350 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)cc1 40400217 IFFRZLVAQXCWRF-INIZCTEOSA-N 471.439 4.159 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(F)cc2)no1)NCc1cccc(Br)c1 57486666 RHMSGJSVJIZSKN-UHFFFAOYSA-N 455.287 4.423 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3sccc32)cc1Cl 57491700 FMJWYXAQNNKQSP-UHFFFAOYSA-N 460.342 4.468 0 40 JIAB CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N(C)C3CCCCC3)cc2c1 57584844 BLDOKPXLBWJVBI-RUZDIDTESA-N 472.593 4.316 0 40 JIAB COC(=O)c1ccc(C(=O)Nc2ccc(C(=O)OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)s1 62590181 NIMMLUXNZKWWEA-UHFFFAOYSA-N 488.562 4.343 0 40 JIAB COCC(=O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)C[C@@H]1c1ccc2nccnc2c1 62637629 XDAKEOASTRDCBS-RUZDIDTESA-N 489.535 4.462 0 40 JIAB CCS(=O)(=O)Nc1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2cccc(F)c2)C1 72314531 AFZIQNQVWHVRDH-QHCPKHFHSA-N 487.578 4.127 0 40 JIAB COc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)ccc1OC(C)=O 106741240 PITBCPVNQIBKTO-SWNXQHNESA-N 461.879 4.239 0 40 JIAB COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)cc(OC)c1OC 137863849 IYPSSBYHDDAFCX-UHFFFAOYSA-N 456.520 4.074 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(I)cc1 222988588 PARFFNHTJQVWPW-QGZVFWFLSA-N 494.373 4.004 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCOc1ccc(F)cc1)S(=O)(=O)c1ccccc1 223516161 HSBGXTIQNAIICY-UHFFFAOYSA-N 476.957 4.178 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cccc(C)c2)c2ccc(C)c(C)c2)cc1 223555399 BJCPBKSSPIRYJY-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CSCc1ccc(Br)cc1 224053184 JGQVCMGBOAHARU-KRWDZBQOSA-N 463.441 4.278 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)cc(C)c2)c2ccc(F)cc2)cc1 224061788 GIMZVZUTRRGNDA-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB CCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2 224071495 ARQQRIAAKVYHPK-QHCPKHFHSA-N 452.595 4.157 0 40 JIAB Cc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(F)cc3)cc2)S(C)(=O)=O)c(C)c1 224649497 QPTLFXAQCSWXQR-UHFFFAOYSA-N 470.566 4.218 0 40 JIAB CCOc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1CN(C)S(=O)(=O)c1ccccc1 224810143 MALHQJWABLFHGP-LJQANCHMSA-N 452.576 4.397 0 40 JIAB CCOc1ccc(C(=O)NCc2ccc(OC)cc2)cc1CN(C)S(=O)(=O)c1ccc(C)cc1 224821099 CZYNPKHLFCOFIT-UHFFFAOYSA-N 482.602 4.153 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1 225205749 WRYZIQMMKZVKNO-RPBOFIJWSA-N 484.585 4.029 0 40 JIAB Cc1ccccc1[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 225487365 YLBRUVJNAABIFB-RUZDIDTESA-N 466.578 4.441 0 40 JIAB CCC1(CC)C[C@H](NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c2ccccc2O1 225504922 RKABKECCILWICN-IBGZPJMESA-N 462.637 4.348 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 225546221 SZABPPHAMFECQI-CYFREDJKSA-N 456.583 4.113 0 40 JIAB CC[C@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 225720075 HONLAKNPLLSASY-OAHLLOKOSA-N 456.659 4.086 0 40 JIAB CCCn1c(=O)sc2cc(S(=O)(=O)NCCSCc3ccccc3Cl)ccc21 225722941 XYEXRWOZYZJCOA-UHFFFAOYSA-N 457.042 4.338 0 40 JIAB C[C@H]1C[C@H](C)CN(c2cc(N3CCCCCC3)nc(NC(=S)NCc3cccnc3)n2)C1 225940966 JVGWWKZHZXENBR-OALUTQOASA-N 453.660 4.221 0 40 JIAB C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H]2O[C@@H]3c4ccccc4OC(C)(C)[C@H]3C[C@@H]2C1 257293651 QQODAFQYJAJJRE-UWVOTETKSA-N 478.589 4.467 0 40 JIAB NC(=O)CC1(COc2ccc(F)cc2)CCN(C(=O)C2(c3ccc(F)cc3)CCCC2)CC1 257297481 RHKGFDALBDKJET-UHFFFAOYSA-N 456.533 4.340 0 40 JIAB CC(=O)n1cc(CN2CCO[C@H](c3c(C(=O)N(C)C)sc4ncccc34)C2)c2ccccc21 257306650 SVFNHXNUJSKAJF-NRFANRHFSA-N 462.575 4.186 0 40 JIAB CC(C)COc1ccccc1/C=C1/SC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O 408599024 CLHDXEBSOCVDRD-SRZZPIQSSA-N 468.531 4.168 0 40 JIAB Cc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C 408616860 BJRWIRVGHUUWPG-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1OC 408634530 VWGRXOXXRNRORX-OCKHKDLRSA-N 458.492 4.379 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408671181 SYSHLEINLRUEJM-WDJPJFJCSA-N 482.536 4.478 0 40 JIAB O=C(COc1ccc(/C=c2/sc3nc4ccccc4n3c2=O)cc1)Nc1ccc(Cl)cc1 408757773 BUVXYVJROGCFCH-FYJGNVAPSA-N 461.930 4.128 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)cc1Cl 408920196 AVGHFGIOXODMQA-UHFFFAOYSA-N 479.023 4.486 0 40 JIAB Cc1ccc(N(CC(=O)NCCSCc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1 409028998 WRPNHMDTZDELID-UHFFFAOYSA-N 461.436 4.117 0 40 JIAB COc1ccc(NC(=O)CSc2nnc([C@@H](C)NC(=O)c3ccc(Cl)c(Cl)c3)n2C)cc1 409365339 ZDXOUOLNXGUZQN-GFCCVEGCSA-N 494.404 4.352 0 40 JIAB O=C(O)c1cnc([C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)nc1CCc1ccc(F)cc1 585266043 SRUWIBMPXNVBBP-QHCPKHFHSA-N 483.565 4.156 0 40 JIAB CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c1 612793174 ICCJKIQXNJJSRF-UHFFFAOYSA-N 475.574 4.263 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3ccc(OC)cc3)Cc3ccccc31)N2C 643577268 CVSOHYZHBHRWCZ-RPWUZVMVSA-N 463.622 4.266 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(Cc3ccccc3F)Cc3ccccc31)N2C(=O)COC 643579587 BFSQZVVFMGKTNN-RPWUZVMVSA-N 481.612 4.371 0 40 JIAB CN(C(=O)CN1CCC2(CCCCCc3ccccc3OCCNC2=O)CC1)C1CCCCC1 643588875 KOFKYQOCKFHFAY-UHFFFAOYSA-N 469.670 4.171 0 40 JIAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)c1noc3c1CCCCC3)CC2 2037818732 VAVMVPGYBHUYNC-UHFFFAOYSA-N 463.578 4.325 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H]3[C@H](C=C(Cl)Cl)C3(C)C)cc2)nc(C)n1 913096 BJZOCAGEIWIPAJ-MAUKXSAKSA-N 469.394 4.424 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2 1015791 JLDXLGRQIZJQDF-LJQANCHMSA-N 490.647 4.294 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nccs2)cc(OC)c1OC 1019999 JZENPSVYQOHXRG-GOSISDBHSA-N 450.472 4.025 0 40 JIAB CCOC(=O)C1=C(C)N=C2SC(C(=O)Nc3ccccc3)=CC(=O)N2[C@H]1c1ccc(F)cc1 1442391 GYMUNTWJRQAQIQ-NRFANRHFSA-N 465.506 4.172 0 40 JIAB COC(=O)c1ccc(NC(=O)c2cccc(NC3=C(Cl)C(=O)N(C4CCCCC4)C3=O)c2)cc1 1954078 GLKGXTGCVBKKGN-UHFFFAOYSA-N 481.936 4.289 0 40 JIAB CSCC[C@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O 2108016 QNNUOYVVPBMJSR-FQEVSTJZSA-N 465.527 4.380 0 40 JIAB biogenic COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc(OC)c1OC 2336566 WJUCGMYIQVTQSD-UHFFFAOYSA-N 466.519 4.200 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1 2411217 XIUAXQQMRQNIPQ-UHFFFAOYSA-N 459.911 4.329 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1 2651219 DKSFHECAITUVNW-QFIPXVFZSA-N 499.489 4.341 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)c(=O)n(-c2ccccc2)n1C 3228390 ZEKIKUACOIFMJM-MJGOQNOKSA-N 498.583 4.341 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1C 3428410 OULSDXNIHVWNFF-CYBMUJFWSA-N 490.965 4.221 0 40 JIAB C[C@H](NC(=O)CCCCCCC(=O)N[C@H](C)[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 5221337 JVKYCWVBOGIFCQ-SSVHHLKVSA-N 496.604 4.016 0 40 JIAB biogenic CN(C)c1ccc([P@@](=O)(Nc2ccccc2)N2CCOCC2)c(NC(=O)c2cccs2)c1 6180447 PSBAQABNTCUBRD-WJOKGBTCSA-N 470.535 4.329 0 40 JIAB COc1cc(CN(C(=O)COc2ccc(Br)cc2)c2ccccn2)cc(OC)c1OC 8586679 UJPAXOVHNINWHW-UHFFFAOYSA-N 487.350 4.482 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)N2c3ccccc3OC[C@@H]2c2ccccc2)C1=O 8757374 VQYGHKLAJROGCM-QFQXNSOFSA-N 475.932 4.274 0 40 JIAB CCOc1ccccc1C(=O)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1 8794146 QKMDDWAEBKGQNT-UHFFFAOYSA-N 454.577 4.261 0 40 JIAB C[C@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1)C(=O)Nc1ccc(N2CCOCC2)cc1 8826397 LEVXIWLXXVGEIW-UMQXSMKFSA-N 490.691 4.396 0 40 JIAB COCCOc1cc(-n2nc(C(=O)Nc3ccccc3OC)nc2C)c(Cl)cc1Cl 8873351 WDPUOFADAIFZRR-UHFFFAOYSA-N 451.310 4.169 0 40 JIAB Cc1c(C(=O)OCC(=O)N[C@H](C)c2ccc3c(c2)OCO3)oc2ccc(Br)cc12 8879291 QFPIHMYLMUULPP-GFCCVEGCSA-N 460.280 4.267 0 40 JIAB COc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)ccc1OCc1ccc(Cl)cc1 9247373 RFFUTDVTODOEJF-UHFFFAOYSA-N 494.975 4.433 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(Cl)cc3)n(CCc3ccccc3)c(=O)c2n1 9299990 UXQFNHQCLQSGGC-UHFFFAOYSA-N 467.982 4.240 0 40 JIAB Cn1c(CC(=O)Nc2ccccc2F)nnc1SCc1nnc(-c2ccc(Cl)cc2)o1 9327627 SDXCUTXNQAEIHO-UHFFFAOYSA-N 458.906 4.131 0 40 JIAB Cc1ccc([C@H]2CC(c3cccc(NS(C)(=O)=O)c3)=NN2S(=O)(=O)c2ccc(C)cc2)cc1 9380884 SXRILSYTBYCSQO-XMMPIXPASA-N 483.615 4.215 0 40 JIAB Cc1cc2oc(=O)c(CC(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(C)c2c2occ(-c3ccccc3)c12 9418673 LYCRNIWXJDSGTL-SFHVURJKSA-N 479.554 4.011 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9549825 SXTUFHNLBMEQLS-SNVBAGLBSA-N 476.509 4.319 0 40 JIAB Cc1csc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)n3-c3ccccc3)cc(=O)n12 9716493 XSGKKDLIFWRRON-UHFFFAOYSA-N 475.555 4.333 0 40 JIAB COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2nnnn2C2CCCC2)cc1OC 9730519 HXIABXICOSLSDM-GOSISDBHSA-N 498.634 4.337 0 40 JIAB COc1ccccc1N(CC(=O)N[C@@H]1CCCc2ccccc21)S(=O)(=O)c1cccs1 9779639 LENYVWXDYKNSNW-LJQANCHMSA-N 456.589 4.146 0 40 JIAB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1-c1ccc(Cl)cc1)C(=O)N1CCNC1=O 9847589 LSUOQBCBXSKLKI-CYBMUJFWSA-N 466.954 4.101 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCN(c3ccccc3)CC2)cc1 9858060 DZWCEBYBNCQUIT-UHFFFAOYSA-N 459.575 4.066 0 40 JIAB O=C(/C=C/c1cccs1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1 9883207 AORBPBLRKDYZBJ-JXMROGBWSA-N 488.562 4.352 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1 9947339 YSESLIVSBLURES-UHFFFAOYSA-N 455.543 4.132 0 40 JIAB Cc1ccc(C2=NN(C(=O)CSc3nnc(-c4ccc5c(c4)OCO5)o3)[C@@H](c3ccco3)C2)o1 9957078 KGLWRYTZNMKLNF-MRXNPFEDSA-N 478.486 4.430 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cc1 10408872 YPJXEHBIBVIYLE-UHFFFAOYSA-N 468.623 4.288 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CNc2ccccc2OCC(F)(F)F)c1 10944284 ULKIZYJZUPEWTB-UHFFFAOYSA-N 473.517 4.017 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)NCCC3=CCCCC3)c12 11696207 SJXVSFFNCHRKLC-GOSISDBHSA-N 484.647 4.448 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1CCc1ccccc1)NC1=NN(c2ccccc2)CC1 12376346 DTMHUBOJOCTWNU-UHFFFAOYSA-N 483.597 4.071 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(OCc3nnc4c5ccccc5c(C)nn34)cc2)cc1 12461869 SAWCKROSYWVTFH-UHFFFAOYSA-N 459.531 4.274 0 40 JIAB COc1ccc(CCN(Cc2cc3ccc(C)cc3[nH]c2=O)C(=S)NCC(C)C)cc1OC 12474351 BOYNHBNXEDIFAJ-UHFFFAOYSA-N 467.635 4.429 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(C(=O)CNC(=O)c2ccco2)c2cccc(C)c2)cc1 12483869 LZSBLQYQPJRJSF-SANMLTNESA-N 485.540 4.310 0 40 JIAB O=C(c1ccccc1SCC(=O)N1CCc2ccccc21)N1CCN(c2ccccc2)CC1 12548812 VDGLXJUBBBPNSS-UHFFFAOYSA-N 457.599 4.330 0 40 JIAB O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 12601312 KGZIMFIJACSJRV-UHFFFAOYSA-N 496.976 4.157 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1 12690490 BDMJDWVNMXGKAS-QGZVFWFLSA-N 480.567 4.082 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccccc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 12713158 BHBMMOLDDPQKOS-NDEPHWFRSA-N 483.616 4.406 0 40 JIAB COc1cccc([C@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C)c1 12714292 GLBLVEMWRGPUSJ-AREMUKBSSA-N 485.588 4.438 0 40 JIAB Cc1ccc(C)c(-n2nc(C)cc2NC(=O)CN(C)CC(=O)Nc2ccccc2Br)c1 12763675 ZNVDYNNYGOZULT-UHFFFAOYSA-N 484.398 4.069 0 40 JIAB Cc1ccc(-c2noc(CN3CCN(C(=O)c4csc(-c5cccs5)n4)CC3)n2)cc1 12766241 VFWSCSIHZXSXMN-UHFFFAOYSA-N 451.577 4.188 0 40 JIAB COc1ccc(-c2nc(C(=O)NCC(=O)Nc3ccc(Br)cc3C)cs2)cc1OC 12766665 FHOHTPSKMGICQE-UHFFFAOYSA-N 490.379 4.267 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 12790569 HRGIIRMULARFSP-NRFANRHFSA-N 455.605 4.116 0 40 JIAB CCCCC1CCC(C(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1 13009771 WXCYLYXOCBLNNC-UHFFFAOYSA-N 454.615 4.153 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN(C)Cc2ccc(Cl)cc2Cl)c1 13138079 AHYDRPKVUFVFHH-UHFFFAOYSA-N 472.438 4.403 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC(C)C)CCCC4)n2N)cc1 13141850 HZYGNEYRIJRUMF-UHFFFAOYSA-N 485.635 4.204 0 40 JIAB COCCn1nnnc1[C@H](C(C)C)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499109 ZYQZAGYGWINKHT-DEOSSOPVSA-N 466.630 4.310 0 40 JIAB Cc1ccccc1N(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13506069 KOENLYXXNSDYSA-HSZRJFAPSA-N 465.575 4.213 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccncc2)c(C)c1 13506309 BEIMKXQUAHKRDE-RUZDIDTESA-N 490.629 4.323 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1[C@H](C)c1ccccc1 14077832 CMGBUYQFDVRKCA-DNOBIOAJSA-N 457.530 4.127 0 40 JIAB C[C@H](NC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O)c1ccc(-c2ccccc2)cc1 14185443 GCGHYQLCSQDRRA-BVZFJXPGSA-N 466.541 4.175 0 40 JIAB O=C(N[C@H](CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccccc1)c1ccccc1 14252453 ZJPYCEYQDOMOOG-XMMPIXPASA-N 499.567 4.154 0 40 JIAB Cc1ccc(Nc2nn(CN(CC(C)C)[C@H]3CCS(=O)(=O)C3)c(=S)s2)cc1Cl 14264276 RKPQPTYHGGMQRF-HNNXBMFYSA-N 461.078 4.482 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)C(C)C)c2)cc1Br 14831767 JWDHYTCNEPELGT-UHFFFAOYSA-N 450.358 4.179 0 40 JIAB COc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 15827227 KSLOUIZCQIFVOV-UHFFFAOYSA-N 467.572 4.132 0 40 JIAB CCS(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1 15882512 IXILUPRSMCUCKR-UHFFFAOYSA-N 464.012 4.014 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2NCc2ccc(C(=O)O)cc2)cc1 16310427 HSWFGIIHASRZDC-UHFFFAOYSA-N 462.531 4.358 0 40 JIAB COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C1CC1 16973232 RKYPVEWJEHLCCX-UHFFFAOYSA-N 460.559 4.144 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccccc3)C2)cc1 17824297 ANCRPZUBOYLDKP-NRFANRHFSA-N 483.634 4.131 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1 19868433 KNKNTEUOFHJAAK-UHFFFAOYSA-N 493.025 4.477 0 40 JIAB C[C@@H](NC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc(Br)c1 20024564 PTSZJWIAZNCKJI-QGZVFWFLSA-N 479.440 4.434 0 40 JIAB COCCCNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 20331204 KPYMLPFMXZOYFA-UHFFFAOYSA-N 489.667 4.098 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1 20486551 JIOMLWVPQSBGQO-HXUWFJFHSA-N 453.004 4.327 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@@H](C)c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 20488637 OKCZNACBUDVWQQ-FQEVSTJZSA-N 482.602 4.393 0 40 JIAB CCOc1ccc(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@@H]3CCCO3)CCC4)no2)cc1 21786669 YJKQSVXLSKYHAV-KRWDZBQOSA-N 481.574 4.452 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(NC(=O)c4cccc(Br)c4)cc3)cc(=O)n21 21796962 KNTRFDQYZZGPDP-UHFFFAOYSA-N 482.338 4.066 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)Nc1ccc(C(F)(F)F)cc1 22248719 PEEJGYBARBTQGY-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)ccc2Cl)C1)c1ccc(F)cc1 22539998 LWWLXPUHDWXNHH-DZGCQCFKSA-N 459.370 4.411 0 40 JIAB CC[C@@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1 22928922 RBXZZIVBKARKLF-KNQAVFIVSA-N 450.627 4.400 0 40 JIAB Cc1ccc([C@H](CNC(=O)c2oc3cc(Br)ccc3c2C)N2CCN(C)CC2)o1 22938424 JWMSBKMDMZYZDR-SFHVURJKSA-N 460.372 4.124 0 40 JIAB COc1cccc([C@H](NC(=O)CCC(=O)c2ccc(Br)cc2)c2nccn2C)c1 24017612 CFGBZOBALBHDCD-NRFANRHFSA-N 456.340 4.060 0 40 JIAB COc1ccc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1I 26464981 RXLDDSARBANROZ-OQLLNIDSSA-N 468.678 4.046 0 40 JIAB COc1ccccc1CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2Cl)CC1 30753540 GVELTGMOHQCHKB-UHFFFAOYSA-N 485.433 4.202 0 40 JIAB CCN(CC(=O)N(Cc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2)[C@H]1CCS(=O)(=O)C1 32819983 WYWFMEMYSMBJIE-RZTYHALVSA-N 479.086 4.146 0 40 JIAB COC(=O)c1ccc2c(O)nc3c(C(=O)NCCc4ccc(Cl)cc4)sc(=S)n3c2c1 33251415 AXTQHSJEXFETLJ-UHFFFAOYSA-N 473.963 4.397 0 40 JIAB Cc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@H]2CCS(=O)(=O)C2)cc1C 33325741 CAWCDAWIWJMEBD-NRFANRHFSA-N 472.010 4.152 0 40 JIAB O=S(=O)(NC[C@H](c1ccccc1)S(=O)(=O)c1cccs1)c1ccc(Br)cc1 33326400 JBXSUYHUFUAQDM-QGZVFWFLSA-N 486.434 4.004 0 40 JIAB Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c(C)n1-c1ccc(O)cc1 33575062 RTNJZFLFMVFPFP-OYKKKHCWSA-N 487.581 4.421 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(F)c2)Cc2ccccc2)cc1Cl 33663582 UCYFPSRXZQJXLR-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C 35103845 QGXKVPQULNZIDK-UHFFFAOYSA-N 460.865 4.498 0 40 JIAB CCn1c(SCC(=O)NC2CCCC2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1Cl 35169021 OVNNTCQLQVRVBK-GFCCVEGCSA-N 470.426 4.247 0 40 JIAB COc1ccc([C@@H]2[C@H](C(=O)Nc3nnc(C(C)(C)C)s3)c3ccccc3C(=O)N2C)cc1 36364849 XGIJQDFSHIQSHB-RTBURBONSA-N 450.564 4.393 0 40 JIAB Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3OC(C)C)cn2)n1 36760184 QZBKFENMZMVVDU-UHFFFAOYSA-N 497.621 4.098 0 40 JIAB COc1ccc(OC)c2sc(N(C[C@H]3CCCO3)C(=O)c3cnc4ccccc4n3)nc12 38840410 YPQYLTDOCUFXBC-CQSZACIVSA-N 450.520 4.083 0 40 JIAB C[C@H]1Cc2cc(-c3csc(Cc4nccn4Cc4ccccc4)n3)ccc2N1S(C)(=O)=O 40155841 CSIDUJGOCLQGIQ-KRWDZBQOSA-N 464.616 4.356 0 40 JIAB Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NCCc3ccccc3)cc2)o1 44166251 XIIHMOQPYNIPGW-UHFFFAOYSA-N 474.586 4.155 0 40 JIAB CCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)N2CCN(c3ccccc3Cl)CC2)C1 44803721 WPYSZAPFVLYMLR-IBGZPJMESA-N 480.012 4.247 0 40 JIAB CCOc1ccc(NC(=O)Cn2nc(SC)c(-c3nc(-c4cccc(C)c4)no3)c2N)cc1 46914655 JLKFCAOGQXDMCA-UHFFFAOYSA-N 464.551 4.250 0 40 JIAB O=C1C=C(NCC(=O)N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)C(=O)N1c1ccc(Cl)cc1 51330574 URJODSLUEQLSRG-XMMPIXPASA-N 484.943 4.065 0 40 JIAB Nc1nc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc(Nc2cccc(Cl)c2)n1 54147179 VEWZRAWWIZTLHK-UHFFFAOYSA-N 463.895 4.192 0 40 JIAB COc1ccc(OC)c(-c2csc3ncc(C(=O)NCc4ccc(Cl)cc4)c(=O)n23)c1 64788039 OTKNOHZODLQFKH-UHFFFAOYSA-N 455.923 4.024 0 40 JIAB CCOc1cc(/C=C2/N=C(c3ccc(N4CCCC4=O)cc3)OC2=O)cc(Br)c1OC 97998220 GJGWQNPVSOOUFP-LDADJPATSA-N 485.334 4.328 0 40 JIAB CC(C)c1ccc(N2C(=O)[C@H]3N=NN(Cc4nc(-c5ccc(Br)cc5)no4)[C@@H]3C2=O)cc1 101086229 OGQKTNZLJNMBCX-OALUTQOASA-N 495.337 4.116 0 40 JIAB O=C(Nc1cccc2ccccc12)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O 102086359 WZQVHIKDPLXDME-BSRFAAMPSA-N 462.549 4.443 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 108191936 ZBLHPJVRCKOYKM-OAHLLOKOSA-N 488.013 4.490 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1 216474649 WDJYSUMSTBFIMQ-UHFFFAOYSA-N 493.585 4.179 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1cc(C)cc(C)c1C 222874296 VGWHSIFPTCCQTQ-SANMLTNESA-N 474.601 4.385 0 40 JIAB CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)CN1C(=O)c2cccc3cccc1c23 223111221 UKEBFOMCNMKRIK-MSOLQXFVSA-N 461.537 4.271 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 224082957 BEFXYIAFKVJXQU-UHFFFAOYSA-N 499.460 4.347 0 40 JIAB COc1cccc(OCCNC(=O)CCCN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)c1 224706918 GGNADDKAFLDRPC-UHFFFAOYSA-N 498.601 4.229 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1CN1CCCC1 224777755 CAMYPJVZPYAAHY-UHFFFAOYSA-N 469.651 4.086 0 40 JIAB CC(C)Oc1cccc(N(CCCC(=O)NCCc2ccc(Cl)cc2)S(C)(=O)=O)c1 224909051 XEZVIEBEGRKSHX-UHFFFAOYSA-N 453.004 4.032 0 40 JIAB CCc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc(OC)c(Br)c3)CC1)O2 225818302 DSKVZEVMWUIRKU-UHFFFAOYSA-N 494.407 4.209 0 40 JIAB O=C(NCc1ccccc1)[C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccc2O1 225900454 QTEKAJRCHCKUMJ-DEOSSOPVSA-N 457.461 4.205 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)Cc3ccc(N(C)S(=O)(=O)c4ccccc4)cc3)cc2)CC1 225979344 AIDNLXHJNGUEII-UHFFFAOYSA-N 492.597 4.288 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(C(=O)CCCCCNC(C)=O)CC[C@@H]3O[C@H]21 257227646 FQGKCEJHAMOAOC-FGJSELGCSA-N 472.626 4.248 0 40 JIAB COc1ccc(CN(Cc2ccccc2OC)C(=O)COc2cc(OC)ccc2C(=O)O)cc1 257239158 HOEJDIDGHVJKTM-UHFFFAOYSA-N 465.502 4.018 0 40 JIAB O=C(c1cccc(OCCN2CCOCC2)c1)N1CCC[C@@H](Cc2ccnc3ccccc23)CC1 257241433 HYAJXHKMVCFOCM-HSZRJFAPSA-N 473.617 4.431 0 40 JIAB CC1CCN(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)CC1 257285584 PHWKLJCJOPMNAR-HHHXNRCGSA-N 490.088 4.462 0 40 JIAB COc1ccccc1-c1cc(C(=O)N2[C@H](Cc3ccccc3)[C@@H]3C[C@@]4(C)[C@H](CCC[C@@H]24)N3)[nH]n1 257285786 PIWZAHCWQRTFQQ-BCZLYHMXSA-N 456.590 4.442 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)n1 257334405 YFSVPGYLTLBPCT-QHCPKHFHSA-N 471.540 4.297 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1cccc(Br)c1)Cc1ccc(Cl)c(Cl)c1 408607268 JLQCDXGNYRMXHT-UHFFFAOYSA-N 466.184 4.156 0 40 JIAB CCCCCOC(=O)c1ccc(N2C[C@@H](C(=O)O[C@H](C)C(=O)c3ccc(OC)cc3)CC2=O)cc1 408637176 GMLHBTQTGDAJIZ-NQIIRXRSSA-N 481.545 4.210 0 40 JIAB CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)O[C@@H](C)C(=O)c3ccc(Cl)cc3)CC2=O)cc1 408638251 QGTPPRSYGXGOIW-YJBOKZPZSA-N 457.910 4.073 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3)C(=O)[C@H]2C1 408651489 CLCHDDBXPLEPGJ-OIBXWCBGSA-N 472.541 4.108 0 40 JIAB CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3cccc(C(=O)OCC(=O)Nc4cccc(Cl)c4C)c3)C(=O)[C@H]12 408653684 AIBYODBIFHPONO-GFHCSAFJSA-N 478.932 4.146 0 40 JIAB O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1 408670420 SGDVDHGISWDPIB-RHKVELLMSA-N 494.547 4.334 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCCCCCC3)c(C)c2)cc1 408675083 QWNGJUBYXARWSM-UHFFFAOYSA-N 460.596 4.412 0 40 JIAB COc1ccc(C(=O)Nc2ccccc2Br)cc1S(=O)(=O)NCc1ccccc1 408675906 LSJQPQKLMLHVPY-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB NC(=O)c1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)cc1 408705011 XBQZXOKXIMYSRN-XMMPIXPASA-N 465.962 4.465 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)n2C)cc1 409167044 HBNVBGRUOMJUIL-UHFFFAOYSA-N 454.552 4.035 0 40 JIAB COc1ccc(Cl)cc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2C)n1C 409340645 ACBDGTWIGXTNTN-AWEZNQCLSA-N 473.986 4.007 0 40 JIAB Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@H](c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2 524733361 LKKYGKNWLRCUER-LJQANCHMSA-N 469.480 4.039 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1Cc2ccccc2-c2ccccc21 612666350 OKXPYKRGSGYSHJ-UHFFFAOYSA-N 490.581 4.072 0 40 JIAB COCC(=O)N1CCCCCCCCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)Cc2ccccc21 643553920 GTKIJRRYZDUXPU-UHFFFAOYSA-N 493.604 4.018 0 40 JIAB CC(=O)N1CC[C@H]2CC[C@@H](CN(C(=O)c3ccc(C)nc3)Cc3ccccc31)N2Cc1cccnc1 643578597 ZTBOXSCPUHYFSB-SXOMAYOGSA-N 483.616 4.217 0 40 JIAB O=C(NCc1ccc(F)cc1)c1nccnc1C(=O)N1CCc2ccc(Cl)c(Cl)c2C1 1632300203 QBXGGNPDDFPQHE-UHFFFAOYSA-N 459.308 4.051 0 40 JIAB CCOc1ccccc1N(CC(=O)Nc1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 652541 UEXMESFLAMSQQA-UHFFFAOYSA-N 454.548 4.236 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccco1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 905958 SRJVWJCENWNFNU-AREMUKBSSA-N 471.561 4.243 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3C(C)(C)CC)C3CCCCC3)cc2c1 927935 UEMONBHFEZYLRB-UHFFFAOYSA-N 452.603 4.393 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1 1329216 SCQRFCQQMDZMGA-QFIPXVFZSA-N 484.618 4.204 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3Cc3ccc(F)cc3)cc2c1 1373481 BRDVSXMWEBNCFL-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB COc1cc2cc(CN(Cc3nnnn3C3CCCCC3)C3CCCCC3)c(=O)[nH]c2cc1OC 1373638 OWYGGEGXLODREP-UHFFFAOYSA-N 480.613 4.372 0 40 JIAB CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1C 2148733 XIJZSWMHHVANJO-QRQCRPRQSA-N 471.575 4.325 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)sc(C(N)=O)c1C 2486569 SOBBULOZQVUYLC-UHFFFAOYSA-N 462.911 4.410 0 40 JIAB Cc1noc(C)c1COc1ccc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1 2643320 IUGRPSCSCAVRLS-UHFFFAOYSA-N 465.531 4.404 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1 3311170 OHVOQPLMIUVDCF-UHFFFAOYSA-N 475.950 4.185 0 40 JIAB O=C(COC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 3343231 CDLFTTDYDCTOPK-UHFFFAOYSA-N 478.570 4.324 0 40 JIAB CCN(CC)CCN(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C(=S)NCc1ccccc1 6193265 XAAWYLPSRRUKGY-UHFFFAOYSA-N 450.652 4.363 0 40 JIAB CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)NCCCOC)CCCC3)n1 8612065 WOXCNWFFIFEPNB-UHFFFAOYSA-N 469.032 4.201 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2sc3c(c2c1=O)CCCC3 8639821 ILCRHPDAUJVEGT-HZPDHXFCSA-N 483.659 4.442 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2C)no1 8677030 HEXXGEVRAKREFT-AREMUKBSSA-N 492.576 4.432 0 40 JIAB COc1cc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCC3)c(O)nc2cc1OC 8716795 IMHQKAVPQNYKRC-UHFFFAOYSA-N 452.559 4.004 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)CSc1ncc(-c2ccc(Br)cc2)[nH]1 8725504 CQNKHNHHPQLZES-UHFFFAOYSA-N 493.452 4.158 0 40 JIAB CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1OCC 8882574 VODSVKKKURANDN-UHFFFAOYSA-N 494.613 4.208 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC)cc3)cc2Cl)CC1 8897253 VACZIXRTTFEXDU-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB CCc1sc2nc(N3CCN(C(=O)Nc4cccc(Cl)c4)CC3)n3ncnc3c2c1C 8990685 MJWQVGGBZNFACJ-UHFFFAOYSA-N 455.975 4.217 0 40 JIAB CCc1cc2c(COC(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)cc(=O)oc2cc1O 9120419 JQAVKNUAFHMTBN-UHFFFAOYSA-N 468.465 4.117 0 40 JIAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N(C)C)cc1OC 9128305 SVHNLNNGZSOSEG-JXAWBTAJSA-N 460.530 4.374 0 40 JIAB CC(C)C[C@@H](NC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1 9144871 ADTBPBRBRHDXDW-YVJFHRMNSA-N 460.530 4.325 0 40 JIAB CCn1c(SCC(=O)N2CCc3ccccc32)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9263411 CIADSXICDZNBHX-QFIPXVFZSA-N 463.607 4.107 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2n[nH]c3ccccc23)ccc1Cl 9338198 AHYKDEBTSIHHAT-UHFFFAOYSA-N 456.911 4.278 0 40 JIAB CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c(NC(=O)c3c(F)cccc3F)scc12 9381415 NYWQWUBIRRZYRY-UHFFFAOYSA-N 469.469 4.463 0 40 JIAB CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)CSc2ccc3ccccc3c2)ccc1Cl 9402805 ZXVYMUILJFKMKG-UHFFFAOYSA-N 493.006 4.018 0 40 JIAB O=C(CSc1ccc(S(=O)(=O)N2CCCCC2)cn1)N[C@@H](c1ccccc1)c1cccs1 9417646 LWMZDABGZMZQHR-QHCPKHFHSA-N 487.672 4.316 0 40 JIAB Cc1cccc(NC(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)n[nH]3)n2N)c1C 9446903 KFLTXZPDGHIBAH-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB CSCC[C@@H](NC(=O)COc1ccccc1)C(=O)OCc1csc(-c2ccccc2)n1 9509761 VMQRJDPPKSIOPA-HXUWFJFHSA-N 456.589 4.170 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC[C@@H]1c1nc2ccccc2s1 9531559 OHUMWYYTUXKCCW-OXJNMPFZSA-N 473.595 4.200 0 40 JIAB C[C@H](Sc1nnc(-c2ccc(F)cc2)n1N)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 9549824 SXTUFHNLBMEQLS-JTQLQIEISA-N 476.509 4.319 0 40 JIAB C[C@]1(C2CC2)NC(=O)N(CC(=O)N(c2ccccc2)c2nc(-c3ccc(F)cc3)cs2)C1=O 9577962 UQBXEQABAKTTSW-XMMPIXPASA-N 464.522 4.334 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)CSc2nnc(-c3cccs3)n2CC)ccc1C 9631928 IDSMVPGPCNLHLD-UHFFFAOYSA-N 493.680 4.096 0 40 JIAB COc1ccc(C)cc1N1C[C@H](C(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)CC1=O 9633689 UDPMMEPJHOAIMX-MRXNPFEDSA-N 480.952 4.251 0 40 JIAB Clc1ccc(-c2nnc(CSc3nnc(N4CCOCC4)n3Cc3ccccc3)o2)cc1 9643963 KDJNDYRTHODMAN-UHFFFAOYSA-N 468.970 4.159 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1ccc(Br)cc1F 9668690 KSCOEYDBOUAZPA-UHFFFAOYSA-N 485.375 4.170 0 40 JIAB COc1ccc(-n2c(SCc3nc4ccsc4c(=O)[nH]3)nnc2[C@@H](C)N2CCCCC2)cc1 9731222 OLEOZDYGBFGBMB-OAHLLOKOSA-N 482.635 4.413 0 40 JIAB CC(C)OCCCn1c(SCC(=O)NCc2ccccc2)nc2c(oc3ccccc32)c1=O 9752060 MCNFKDIVWCJNCN-UHFFFAOYSA-N 465.575 4.366 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)N1CCC(c2nc3ccccc3s2)CC1 9780820 LUPUBAJJPBYTPY-SFHVURJKSA-N 487.622 4.242 0 40 JIAB Nn1c(COc2cccc(Br)c2)nnc1SCCCC(=O)c1ccc(F)cc1 9870700 SSOHKGNAMOCDHJ-UHFFFAOYSA-N 465.348 4.228 0 40 JIAB CCOc1ccc(C(C)=O)cc1COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12 9981144 HJYJKBFGDKEHRY-UHFFFAOYSA-N 470.547 4.126 0 40 JIAB Cc1ccc(C(=O)Oc2ccc(C(=O)COC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1 10000721 KDQYXZLCHPIQSY-UHFFFAOYSA-N 465.889 4.024 0 40 JIAB CC(=O)N(c1ccc(-c2nc3ccccc3c(=O)o2)cc1)S(=O)(=O)c1ccc(Br)cc1 10148697 OSGKAOLUKOKATJ-UHFFFAOYSA-N 499.342 4.359 0 40 JIAB NC(=O)[C@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1-c1ccccc1)c1ccc(F)cc1 10432961 XEZKYHXMEWJCAL-LEWJYISDSA-N 462.506 4.238 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10440986 GXNIQSZFVKVNHW-UHFFFAOYSA-N 496.585 4.404 0 40 JIAB Cc1cc(C(=O)Nc2c(C(=O)N3CCOCC3)sc3nc(C)cc(C)c23)c2ccccc2n1 12523284 COLDXOHZZJYFLL-UHFFFAOYSA-N 460.559 4.494 0 40 JIAB COc1cccc(C(=O)NC2C[C@@H]3CCC[C@H](C2)N3CC(=O)Nc2ccccc2C(F)(F)F)c1 12643908 GXFAQSFFENFHCG-YQQQUEKLSA-N 475.511 4.468 0 40 JIAB COC(=O)c1ccc2c(=O)n(C[C@@H]3CCCO3)c(SCC(=O)c3ccc4c(c3)CCCC4)nc2c1 12799024 AFULWLYYVDGFCB-NRFANRHFSA-N 492.597 4.216 0 40 JIAB COc1ccccc1[C@H]1CN2C(=O)CN(Cc3ccco3)C(=O)[C@]2(C)c2[nH]c3ccccc3c21 12875610 BGLHHJJDUJJGTM-HRFSGMKKSA-N 455.514 4.001 0 40 JIAB biogenic C[C@H](CCc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 12976230 WKKPPICWQJTCQU-QGZVFWFLSA-N 468.541 4.244 0 40 JIAB CC[C@H]1CCCCN1C(=O)CSc1nnc2n(CC(=O)N3[C@@H](C)CCC[C@@H]3C)c3ccccc3n12 13085850 RWOMIBQVUPSWEA-UFYCRDLUSA-N 496.681 4.357 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)c1 13116217 NILUNMMWDDYYKE-UHFFFAOYSA-N 493.614 4.038 0 40 JIAB CCCCc1ccc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)cc1 13129047 TYIPGIAJZPJSPB-UHFFFAOYSA-N 487.604 4.045 0 40 JIAB Cc1cc(NC(=O)CCC(=O)N(Cc2ccccc2)[C@@H](C(=O)NC2CCCC2)c2ccco2)no1 13505685 PVQVFAADTAYNOQ-RUZDIDTESA-N 478.549 4.124 0 40 JIAB COCCNC(=O)[C@@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C(C)C)cc1 13508587 JGIUQQAYCNIPNI-RUZDIDTESA-N 491.617 4.153 0 40 JIAB O=C(COCC(=O)Nc1ccc(OCCc2ccccc2)cc1)NCCc1ccc(Cl)cc1 14008823 KGMSEWBZBNONTM-UHFFFAOYSA-N 466.965 4.276 0 40 JIAB Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 14538695 CCXVMXVGDYWPBN-QFIPXVFZSA-N 477.008 4.024 0 40 JIAB CC(=O)c1ccc(-c2ccc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)o2)cc1 14810184 IQYQMFVFUGZUHQ-UHFFFAOYSA-N 462.531 4.219 0 40 JIAB CCOc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3nc(C(C)C)sc3n2)cc1 15771594 ZFKKJGJSQWWBEC-UHFFFAOYSA-N 492.557 4.282 0 40 JIAB Cc1c(C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)oc2cc(Br)ccc12 16806611 XYBQQBPRFAKYBI-INIZCTEOSA-N 480.355 4.472 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1C 17358069 XCWSGGNXSZUQIW-UHFFFAOYSA-N 463.603 4.062 0 40 JIAB CC(C)Oc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccccc3Cl)C2)cc1 19859970 PEKAUTVKTJOSCQ-KRWDZBQOSA-N 450.988 4.308 0 40 JIAB COc1ccc(-c2c(C)nn3c2ncc2c(=O)n(-c4cc(OC)c(OC)c(OC)c4)ccc23)cc1 19962661 XWZDZRQBTKLJSS-UHFFFAOYSA-N 472.501 4.043 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)N[C@H](C)c2ccc(Cl)cc2)CC1 20018448 JPXGPSCFIYOAAL-CQSZACIVSA-N 471.406 4.280 0 40 JIAB CCOc1cc([C@H]2N3CCc4ccccc4[C@@H]3CN2S(=O)(=O)c2ccccc2)ccc1OC 20507114 IDYYJYLHGWKDAH-OZXSUGGESA-N 464.587 4.396 0 40 JIAB Clc1ccc(-c2nnc(CSc3nc(CN4CCOCC4)nc4ccccc34)o2)cc1 22358683 DLGTZRKVTRIQAA-UHFFFAOYSA-N 453.955 4.458 0 40 JIAB O=C(Nc1nn2cnnc2s1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 24974176 XZRYFUIEZHKIMB-UHFFFAOYSA-N 451.309 4.416 0 40 JIAB Cc1nn(Cn2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)n2)c(C)c1Br 27973444 LDRPJSGLUKYDHG-UHFFFAOYSA-N 460.229 4.375 0 40 JIAB COc1cccc(-c2nc3n(n2)[C@H](c2ccccc2F)C(C(=O)Nc2cccnc2)=C(C)N3)c1 32912766 JFOYAJTZABFZGR-JOCHJYFZSA-N 456.481 4.415 0 40 JIAB O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)c1ccccc1SCC(=O)N1CCc2ccccc21 32966980 AJLPXDGOKLQAIZ-OAQYLSRUSA-N 492.622 4.017 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2ccc(Cl)cc2)n1C 33458481 URZVGHNYUDDKQJ-LBPRGKRZSA-N 464.378 4.344 0 40 JIAB CCCn1nnc(NC(=S)NC(=O)/C=C/c2ccc(-c3cccc(Cl)c3Cl)o2)n1 38200174 HZZBWMBIRZZTGP-VQHVLOKHSA-N 451.339 4.176 0 40 JIAB CCN1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)Nc4ccc(C)cc4)c3)c(C)c2)CC1 39976136 BOLUFPQRKHJKJX-UHFFFAOYSA-N 492.645 4.498 0 40 JIAB Cc1cccc(NC(=O)CSCC(=O)N[C@H](Cn2ccnc2)c2cccc(C(F)(F)F)c2)c1 40146308 MKTLTQOYXAPUPT-HXUWFJFHSA-N 476.524 4.440 0 40 JIAB COc1cc(Br)c(CC(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OC 40157400 QHRHFIMXTDGNJE-KRWDZBQOSA-N 478.412 4.496 0 40 JIAB CCc1ccccc1NC(=O)CSC1=NN(C)CC(Oc2ccc(Br)cc2)=N1 57401437 PHUGDBUIHJNJDJ-UHFFFAOYSA-N 461.385 4.377 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(C(=O)c3cccc(NC(=O)c4cccs4)c3)CC2)c1C 58169348 OKUGPELFBIVZDI-UHFFFAOYSA-N 476.602 4.014 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCCOc1cccc2ccccc12 59581746 VRSJPPSTIKHUIY-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB CCc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 61999353 JMPQHVQAAMURDP-DARZMLDPSA-N 477.564 4.264 0 40 JIAB biogenic CCCCOc1ccc(-c2cc3c4nn(CC(=O)Nc5c(C)cccc5CC)c(=O)n4ccn3n2)cc1 67290730 OYEJHPQAIXQCIY-UHFFFAOYSA-N 498.587 4.499 0 40 JIAB O=C(O)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 71328649 JGPUTPSRSRUNDY-IBGZPJMESA-N 469.902 4.370 0 40 JIAB COc1cccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)c1 95532167 SSNXMHKINVJEPO-NRFANRHFSA-N 467.909 4.448 0 40 JIAB O=C1CS[C@@H](c2ccccc2OCc2ccccn2)c2c(O)nn(C3CCSCC3)c2N1 96116770 QMAAMVOBAHESGP-NRFANRHFSA-N 468.604 4.406 0 40 JIAB CC(C)CCON1C(=O)[C@@H]2[C@H](C1=O)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl 104137698 ZSYKLRRYERDEJG-JVQMOBQVSA-N 455.980 4.411 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C)cc1 222489179 XXHGMGQOCDRZLY-DEOSSOPVSA-N 450.966 4.413 0 40 JIAB COc1ccc([C@H]2[C@@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1I 222583336 LMSYFVKCEOWMQG-JECHBYEQSA-N 451.333 4.284 0 40 JIAB C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccc2c(c1)OCCO2 222708704 BAVGSWRRKQQXSN-OAHLLOKOSA-N 472.950 4.403 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1c(Cl)cccc1Cl 222828228 GSXYCJBWCBKEBW-CQSZACIVSA-N 455.407 4.399 0 40 JIAB COc1cccc(N(C)C(=O)CCc2ccc(S(=O)(=O)N[C@@H](C)c3ccccc3)cc2)c1 222859506 XVTNQDYSJLVKCB-IBGZPJMESA-N 452.576 4.330 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccc(Cl)c(C)c1 223700118 XQLKIQMRPUWWPK-FCHUYYIVSA-N 454.983 4.370 0 40 JIAB CCOc1ccc(C(=O)N2CCc3ccccc3C2)cc1CN(c1ccc(F)cc1)S(C)(=O)=O 224806062 OCQURDJCLLFUBQ-UHFFFAOYSA-N 482.577 4.389 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1cccc(Cl)c1Cl 224948201 VJCFUYPFKHKMPU-UHFFFAOYSA-N 456.395 4.388 0 40 JIAB COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccn(C(C)C)c2)ccc1OC 225288853 AVAQQWJBVRWZSC-BJKOFHAPSA-N 479.606 4.235 0 40 JIAB C[S@](=O)CCN[C@H]1CCC[C@@H]2[C@H]1[C@@H](c1ccc(Cl)cc1)CC(=O)N2CCc1ccccc1 257207104 BGJBOPPMXVTKBK-CJJCLBHOSA-N 473.082 4.404 0 40 JIAB CC1(C)Oc2ccc(O)cc2[C@@H]2O[C@@H]3CCN(C(=O)c4cccc(Cn5ccnc5)c4)[C@H]3C[C@H]21 257246886 IWHDSEVLVONMSW-OUMDNPPYSA-N 459.546 4.169 0 40 JIAB Cc1c(C(=O)N2CCC[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)sc2ncnc(O)c12 257256347 KLBDRUBTYPUEKZ-HNNXBMFYSA-N 452.511 4.443 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3[C@H](CCCN3C(=O)CCCCCNC(C)=O)O[C@H]21 257271264 MXPGWXUARXCERW-DEJKCJRPSA-N 472.626 4.390 0 40 JIAB COc1cccc(Oc2cncc([C@@H]3CCCN(C(=O)c4ccnc(-c5cncnc5)c4)C3)n2)c1 257271775 MZTAUNYFUBOVII-LJQANCHMSA-N 468.517 4.149 0 40 JIAB CC1(C)Oc2ccc(Cl)cc2[C@H]2O[C@H]3CCN(C(=O)CN4CC(=O)Nc5ccccc54)C[C@@H]3C[C@@H]21 257272999 NEVYPDYUKCLOPH-HQZCKYMQSA-N 496.007 4.264 0 40 JIAB CC1(C(=O)N2CCOC[C@@H](Cc3cccc4occc34)C2)CCN(C(=O)c2ccccc2)CC1 257284279 PCAQGLIDCODEGY-NRFANRHFSA-N 460.574 4.393 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3OC)C2)cc1Cl 408592812 OSYLURNFWNMTJG-ZDUSSCGKSA-N 473.378 4.050 0 40 JIAB CCc1nnc(S/C(=C\c2cc(Br)cc(Br)c2OC)C(=O)O)o1 408631510 JVXWCHFNQSZTHA-YHYXMXQVSA-N 464.135 4.383 0 40 JIAB Cc1ccc(C(=O)[C@@H](C)N(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1 408640372 AWZGPAADOIXGIG-BVMWXJQXSA-N 464.949 4.308 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)OCC(=O)Nc3cc(C)c(Br)c(C)c3)CC2=O)c1 408657293 OYBBZFCBSBVKEG-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2c(F)cccc2F)C1 408700556 HVPXZAAPPSRGAO-MRXNPFEDSA-N 452.523 4.136 0 40 JIAB COc1ccc(C(=O)N[C@@H]2C(=O)N/[N+](=C\c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)cc1 409055791 QCINMAACUMBHNK-NGTVUAHZSA-O 469.348 4.018 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 409142268 XLLYUKYZBRBWOC-LLVKDONJSA-N 450.866 4.161 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1 409142952 MDWVCIDPPUHWBW-MRXNPFEDSA-N 474.966 4.406 0 40 JIAB CCCCNC(=O)[C@@H]1CC[C@@H](C)N(S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1 507320356 SOYKZXPMUAHGGL-CHWSQXEVSA-N 485.366 4.173 0 40 JIAB Cc1cc(C)c(C)c(OC[C@]2(O)COCCN(C[C@]3(O)CC[C@@H](c4ccccc4)CC3)C2)c1 585286822 JFCNKBXROQINEE-FPNNDXFKSA-N 453.623 4.143 0 40 JIAB O=C(O)Cc1ccc2c(c1)CN(Cc1cccc(C(F)(F)F)c1)CC(=O)NCCCCCO2 643574904 ZOPSJQFJSKPGNS-UHFFFAOYSA-N 464.484 4.014 0 40 JIAB Cc1cccc(C(=O)N2CCC(c3nc(=O)c4nnn(Cc5ccc(Cl)cc5Cl)c4[nH]3)CC2)c1 1325047 PZRUMJSTARPNAA-UHFFFAOYSA-N 497.386 4.198 0 40 JIAB Nc1ncnc2[nH]c(SCc3nc4ccccc4c(=O)n3-c3c(Cl)cccc3Cl)nc12 1505456 ULUAVODSFHUPQC-UHFFFAOYSA-N 470.345 4.233 0 40 JIAB CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 2093749 BAMVGNCNVWRTFG-FQEVSTJZSA-N 455.532 4.363 0 40 JIAB biogenic COc1ccccc1NC(=O)c1ccc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)cc1 3309620 SMHKQXIBPKFVAX-FQEVSTJZSA-N 451.306 4.013 0 40 JIAB CCc1ccc(-c2csc(NC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)n2)cc1 3419573 DSWCVFJUTIRHCW-UHFFFAOYSA-N 484.647 4.475 0 40 JIAB Cc1cc(C(=O)CSc2nnc(-c3cccc(F)c3)n2N)c(C)n1C[C@@H]1COc2ccccc2O1 3452795 AICWNPYVSZJLMC-LJQANCHMSA-N 493.564 4.031 0 40 JIAB CCN(CC)CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Nc1ccc(F)cc1 8582642 CBSUNARDJKCTIH-UHFFFAOYSA-N 454.546 4.442 0 40 JIAB C[C@H](OC(=O)[C@H]1CCCN1c1ncnc2ccccc12)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 8709232 RBUJLODUFJULPX-HTAPYJJXSA-N 474.561 4.398 0 40 JIAB COc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)cc3OC)cs2)cc1 8851646 AEUXUHPCVQJEON-UHFFFAOYSA-N 457.577 4.381 0 40 JIAB O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCN(Cc3ccccc3)CC1)c1ccccc12 9152459 MJBXKUSBMWNPHV-UHFFFAOYSA-N 498.612 4.187 0 40 JIAB CC[C@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)Nc4ccc5[nH]c(=O)[nH]c5c4)n3C)cc2C1 9255881 ZTXKNMYZLBWAMW-OLZOCXBDSA-N 482.635 4.347 0 40 JIAB O=C(CSc1nnc(CC(=O)Nc2ccccc2F)n1-c1ccccc1)Nc1ccccc1 9264817 TVRZCNSNVQOHRV-UHFFFAOYSA-N 461.522 4.318 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OCc2cc(=O)oc3cc(O)ccc23)cc1 9338458 ZFSOSUYWELATFD-UHFFFAOYSA-N 495.509 4.055 0 40 JIAB COC(=O)c1c(NC(=O)CSc2nnc(Cc3csc(C)n3)o2)sc2c1CCCCC2 9386413 YJYUBXZOTWHCMQ-UHFFFAOYSA-N 478.621 4.273 0 40 JIAB O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 9435604 VVPJMKNHZDZDTF-BEFAXECRSA-N 462.403 4.341 0 40 JIAB CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1 9480938 GVPVUGVFPLGMIK-HXUWFJFHSA-N 465.579 4.013 0 40 JIAB O=C(CSc1ccc2c(c1)OCCCO2)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl 9532537 WRYIXHNRRWDRAK-UHFFFAOYSA-N 483.011 4.017 0 40 JIAB COc1ccc(CCNC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 9545864 KYZZDRITOIYAFZ-UHFFFAOYSA-N 450.589 4.455 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)nnc23)cc1 9562385 YGHFLOOQBVVFOZ-CNNODRBYSA-N 489.645 4.434 0 40 JIAB CCOC(=O)Nc1ccc2c(CSc3nnc(Cc4csc(C)n4)o3)cc(=O)oc2c1 9592225 LTBULJBAPPXGOK-UHFFFAOYSA-N 458.521 4.392 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 9593279 YDFJTMHJVRDUAK-UHFFFAOYSA-N 491.544 4.490 0 40 JIAB COc1ccccc1NS(=O)(=O)c1ccc2oc(SCC(=O)N[C@H](C)c3ccco3)nc2c1 9646564 QTULMBIRCIHYGJ-CQSZACIVSA-N 487.559 4.200 0 40 JIAB COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)cc1 9661741 RAPSQLYPFVPKQO-VZAKSBQTSA-N 484.508 4.358 0 40 JIAB O=C(NCCCn1ccc2ccccc21)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 9671196 CEZMCMDPNQIYHH-UHFFFAOYSA-N 491.569 4.033 0 40 JIAB C[C@H](NC(=O)CCc1nnc2n(CCc3ccccc3)c(=O)c3ccccc3n12)c1ccccc1 9831565 FDCXELAQRLLXTC-FQEVSTJZSA-N 465.557 4.097 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc1 9934160 IAAIUXZSNNOGSR-QFIPXVFZSA-N 475.501 4.131 0 40 JIAB CC[C@@H](C)Oc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC 9973030 LLVGSANQLWJKQJ-ZMTLZGASSA-N 462.930 4.496 0 40 JIAB O=C(CNc1ccc(Br)c(C(F)(F)F)c1)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1 10169839 MZLNJIQMCRLOLT-OAHLLOKOSA-N 491.329 4.100 0 40 JIAB Nc1nc(SCc2c(F)cccc2Cl)[nH]c(=O)c1NC(=O)c1ccc(Br)o1 10243607 LPQYRYDPXYEZFL-UHFFFAOYSA-N 473.711 4.045 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccccc2OCc2cn3cccc(C)c3n2)cc(C(=O)OC)c1 11651616 GTPPXBNLTYOFIE-UHFFFAOYSA-N 473.485 4.047 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@H](C(=O)NCc1ccco1)c1ccccc1F)c1cccs1 12487800 BCBIBGBFCJOOBO-DEOSSOPVSA-N 491.544 4.301 0 40 JIAB COc1ccccc1NS(=O)(=O)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1C 12497533 DSRMPLGKCUNPTF-UHFFFAOYSA-N 493.629 4.199 0 40 JIAB COc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2Cc2ccccc2)cc1 12628197 SYWVRXWFFDALSG-HSZRJFAPSA-N 459.571 4.222 0 40 JIAB CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1C 12649024 CVFYTNVTDNQWDR-UHFFFAOYSA-N 461.511 4.044 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Br)cc1 12871819 RQGCDSSOQMUHRH-UHFFFAOYSA-N 451.386 4.195 0 40 JIAB COc1cc2c(c(OC)c1OC)-c1ccc(NCCC(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 12874327 JNUDHPKFCRBFPA-FQEVSTJZSA-N 454.567 4.321 0 40 JIAB biogenic C[C@H](NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)c1cc2ccccc2o1 12942335 QGJNKTDZFQIPOO-KSFYIVLOSA-N 490.585 4.346 0 40 JIAB Cc1ccc(CN2C[C@H](C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)CC2=O)cc1 13013139 YWXIVXBTISWMPW-GOSISDBHSA-N 464.953 4.238 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc2ccccc21)C1CCCC1 13032539 BJMCCYWYHRBHIM-QFIPXVFZSA-N 453.612 4.310 0 40 JIAB CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 13164660 APLNBGIQCJPJDA-UHFFFAOYSA-N 468.554 4.331 0 40 JIAB Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)s1 13502555 YUVLRJZIPSXRIP-SNVBAGLBSA-N 473.653 4.478 0 40 JIAB COc1cccc([C@H](c2nnnn2C2CCCCC2)N2CCN(c3ccc(F)cc3)CC2)c1OC 13503830 YDHYYBWSUVTQQH-XMMPIXPASA-N 480.588 4.246 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccccc2)N(C[C@@H]2CCCO2)C(=O)Cc2cccs2)cc1 13505933 JBTMEQPWSZLPAH-JYFHCDHNSA-N 478.614 4.365 0 40 JIAB O=C(NCC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506982 LGMYMHFCOMQJIY-VWLOTQADSA-N 495.526 4.117 0 40 JIAB Cc1ccccc1[C@@H](C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccco1 13507862 DASUFRPILICZAI-VWLOTQADSA-N 477.561 4.130 0 40 JIAB CCCCCCOc1ccc(C(=O)N(Cc2ccc(OC)c(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1 13510677 UZAGCMRMEXMEHQ-JOCHJYFZSA-N 489.634 4.492 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1 13680369 CLGVZLRUBDFJBS-GOSISDBHSA-N 455.407 4.160 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686579 WQSGVLFUBANOSQ-AVRDEDQJSA-N 459.612 4.015 0 40 JIAB CC[C@H](C(=O)NCCSCc1ccc(C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 13712145 HCDJMCNPYQLGHH-HXUWFJFHSA-N 455.045 4.243 0 40 JIAB COc1ccc(Cl)cc1NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1 13844586 PZPMIVHSXHEVPN-OAQYLSRUSA-N 458.967 4.185 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(CCc3c[nH]c4ccc(Cl)cc34)C2)cc1 13944722 FJPCBQDVUOFIJW-KRWDZBQOSA-N 453.926 4.028 0 40 JIAB CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1 14348024 DDZVFRNOFTWVPM-UHFFFAOYSA-N 480.340 4.197 0 40 JIAB Nc1nc(CSc2nnc(-c3ccncc3)n2-c2ccc(F)cc2)nc(Nc2ccccc2)n1 14676181 HCHOBSGYBORMOU-UHFFFAOYSA-N 471.525 4.272 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)c2sc(-c3ccccc3)nc2-c2ccccc2)cc1 15425803 WDIIOGHLDQHKKN-UHFFFAOYSA-N 463.584 4.097 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 16638968 URTDSSFOHRORCP-UHFFFAOYSA-N 473.378 4.210 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1Cl 16692586 GIPXCEQYUQBSGE-UHFFFAOYSA-N 451.759 4.305 0 40 JIAB COc1cc([C@@H]2NC(N)=Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 18053477 IQNUBPHDKOCJJI-RUZDIDTESA-N 484.560 4.084 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCc2ccccc2)c2nc3ccccc3n2[C@@H]1c1ccccc1OC 19820690 ARYWPBOUMWBIEI-LOSJGSFVSA-N 469.541 4.403 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2ccc(C)c(C)c2[nH]c1=O)N1CCN(Cc2ccccc2)CC1 19941515 RWMXONYKABECCN-SANMLTNESA-N 499.663 4.184 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)Nc2ccc3sc(C(=O)OC)cc3c2)cc1Cl 20016245 XHHZZHLMCAVHMA-GFCCVEGCSA-N 496.994 4.046 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O)c1ccccc1 20040988 PXRBBNJBHAARQH-XMMPIXPASA-N 452.576 4.299 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20106519 GMFDOHBZKLCMPV-DEOSSOPVSA-N 452.576 4.466 0 40 JIAB COC(=O)c1c(NC(=O)CSCc2ccc(Br)cc2)sc2c1CCN(C)C2 20242037 XNEBXRGBCKHHCK-UHFFFAOYSA-N 469.426 4.157 0 40 JIAB CC(C)Oc1ccc(CNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1 20456986 WXHLBORYLYQIBE-UHFFFAOYSA-N 468.575 4.349 0 40 JIAB C[C@H](C(=O)NCc1ccccc1)[C@@H]1CC[C@@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@@H](C)[C@@H]2[C@H]1O 20466825 VENOAZQBYVVOMY-CZGRDSLZSA-N 476.661 4.490 0 40 JIAB biogenic,in-vitro COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)CC(C)C)CC2)c(Cl)c1 20528389 DYFLYFLYQYTKIX-UHFFFAOYSA-N 459.974 4.304 0 40 JIAB CC(=O)c1cccc(NC(=O)Cn2nc(-c3cccs3)c3sc(N4CCCC4)nc3c2=O)c1 23108859 CADMFBFQCHHPOD-UHFFFAOYSA-N 479.587 4.023 0 40 JIAB COC(=O)c1ccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)cc2)cc1 23119131 BRYJWNRWPZJKFI-FQEVSTJZSA-N 483.929 4.458 0 40 JIAB CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(F)c2)no1 23126848 OIECFRPSFBUZDJ-UHFFFAOYSA-N 459.480 4.158 0 40 JIAB C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(-c3cccs3)n2C[C@@H]2CCCO2)CC1 23175092 HLARJPPAPYIBNO-CTNGQTDRSA-N 497.690 4.183 0 40 JIAB CCn1c(-c2ccco2)nn(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1=S 23270976 YTEAXEAPAHZCTL-UHFFFAOYSA-N 486.001 4.173 0 40 JIAB O=C(Nc1cccc2ncccc12)C1CCN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CC1 25400419 WOTXTFLJYCNWPU-UHFFFAOYSA-N 479.480 4.173 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)ccc12 26772240 DNVOAQWTBSZZLD-XMSQKQJNSA-N 465.546 4.383 0 40 JIAB biogenic O=C(Nc1ccc(Br)c(C(F)(F)F)c1)C1CCN(C(=O)c2cccnc2)CC1 30585926 NPMQFHLQFKESKF-UHFFFAOYSA-N 456.262 4.354 0 40 JIAB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)cc1 30863679 AOSLOOLPYNALFQ-NVXWUHKLSA-N 485.433 4.421 0 40 JIAB CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1)c1ccccc1C 32753781 PFGMLTVWIKDJMA-CALCHBBNSA-N 450.988 4.113 0 40 JIAB CC(=O)N(c1cccc(C)c1)c1nc(CSc2nnc(COc3ccccc3F)n2N)cs1 40159153 DJDUJNQLFRACHV-UHFFFAOYSA-N 484.582 4.452 0 40 JIAB O=C1N(Cc2ccccc2)C(c2ccccc2)=N[C@@]1(Nc1ncc(Br)cn1)C(F)(F)F 40283958 WFRQHJZQXRDQRL-FQEVSTJZSA-N 490.283 4.399 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c1 40400321 GAKKUACZHYVHQZ-HNNXBMFYSA-N 471.439 4.214 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccccc3n3c(=O)cc(-c4ccc(C)cc4)nc23)c(OC)c1 40484910 IHVWSWIBDZXXQK-UHFFFAOYSA-N 468.513 4.281 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1 44880873 RFCVCNRJTHUCBO-HXUWFJFHSA-N 453.004 4.327 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3F)c(=O)c3sccc32)cc1Cl 57485981 GSXRUNXCXBXWBM-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(-c5ccccc5)[nH]c4=O)CC3)cs2)cc1 72259922 VRGLAXIEEDMGHG-UHFFFAOYSA-N 486.597 4.132 0 40 JIAB CC(C)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(Cl)s1 89888090 OQGWMJJCDBKGTR-UHFFFAOYSA-N 479.045 4.164 0 40 JIAB Cc1cc(OCC(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 100767064 YVHAYTCMQXTSLA-OYRHEFFESA-N 477.557 4.387 0 40 JIAB CCOCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(OCC)ccc21 100873744 VNHUBAIKOBRLLF-XDOYNYLZSA-N 496.370 4.484 0 40 JIAB COc1cc([C@H]2[C@H]3C(=O)N(c4ccccc4Br)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102709739 LMTGYTVVQHRCGZ-BHIFYINESA-N 495.329 4.214 0 40 JIAB CC(C)C1=C[C@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2C[C@@H]1[C@H]1C(=O)N(CCCN(C)C)C(=O)[C@@H]13 104110214 DHEBSAKZLGVBJB-UZXJOFOCSA-N 484.681 4.449 0 40 JIAB CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](NC(=O)SC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 118923076 XFSLRTNEYJQNTE-PDTUQFDDSA-N 480.671 4.184 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3c4ccccc4C[C@H]3C)cc2)cc1C 222679539 ILLCTMUUEKERQD-LJQANCHMSA-N 450.560 4.461 0 40 JIAB C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 222853676 UECUQBNVQZPVFP-KRWDZBQOSA-N 483.996 4.048 0 40 JIAB CN(C)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1nc2ccccc2s1 223215860 JKSWLIBOFFKSNU-FGZHOGPDSA-N 462.648 4.406 0 40 JIAB C[C@H](C(=O)NCC1(c2ccccc2)CCOCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 223938086 WZXVDLLRNYXCQQ-MRXNPFEDSA-N 485.433 4.013 0 40 JIAB CCc1ccccc1N(Cc1ccc(C(=O)NCCOc2cccc(C)c2)cc1)S(C)(=O)=O 224662590 DCGSUZVVPNZJFN-UHFFFAOYSA-N 466.603 4.332 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(OC)c3)S(C)(=O)=O)cc2)cc1 224693454 TWGNRBZHKRTIIL-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccn2)cc1C 225261009 RMMFCRSUKCBJRT-UIOOFZCWSA-N 498.612 4.338 0 40 JIAB O=C(NCCSCc1ccc(Cl)c(Cl)c1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 225505590 OOTDVUGVGJNQFP-KRWDZBQOSA-N 487.474 4.444 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 225569757 GUQAGOFBHZNWAT-RUZDIDTESA-N 472.585 4.085 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)s1 225853858 ZBTXJIVVFBUKKH-NSHDSACASA-N 482.575 4.098 0 40 JIAB CC(C)c1nc(Cc2ccc(NC(=O)Cn3ccc(=O)c4cc(Br)ccc43)cc2)no1 225919591 PSVLTESPALRNFM-UHFFFAOYSA-N 481.350 4.500 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Cc2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 225982760 LQLMKUMJNSQWKE-UHFFFAOYSA-N 480.586 4.107 0 40 JIAB COc1ccc(N(C)C(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 226075496 ATVYMDBUIKJMDU-UHFFFAOYSA-N 457.379 4.066 0 40 JIAB C[C@@H]1Cc2cc(Br)ccc2N1C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 226077421 LPLIZKJESHLCLY-HUUCEWRRSA-N 497.842 4.481 0 40 JIAB Cc1cc(Nc2cc([C@H]3CCCN3C(=O)C3(NC(=O)OC(C)(C)C)CCCCC3)nc(C)n2)[nH]n1 257302176 SBUORLSNMGJYIK-LJQANCHMSA-N 483.617 4.451 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl 408545935 BYLSRIPNRZLKNA-UHFFFAOYSA-N 456.178 4.383 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N([C@H](C)c5ccccc5)C4)c3)C(=O)[C@H]2C1 408646013 VIBSCIWPTCEDMX-ZACCFUKXSA-N 474.557 4.127 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5cccc(Cl)c5C)C4)c3)C(=O)[C@@H]2C1 408654721 GLIOKDZTOBDNNY-JRGCBEDISA-N 492.959 4.453 0 40 JIAB C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(C(=O)OCC(=O)Nc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]12 408656543 FIAMEPUDHTWQDE-PJUBBZNESA-N 487.339 4.491 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C/c2cc(Br)c(OC)c(OCC)c2)C1=O 409211614 MCBRMUIKVCMXNY-XNTDXEJSSA-N 472.357 4.236 0 40 JIAB CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1cc(Cl)ccc1OC 409363377 VRZGVOJMKRQWDU-UHFFFAOYSA-N 462.959 4.278 0 40 JIAB O=C(CC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1 517926349 AIIXTFBZWCTEKP-VGUZYGKZSA-N 460.574 4.422 0 40 JIAB Cc1ccc(CNC(=O)c2cccc(CNC(=O)c3ccc(CSc4nccn4C)o3)c2)cc1 613921462 SDYWZLDDXGMBJU-UHFFFAOYSA-N 474.586 4.474 0 40 JIAB COCC(=O)N1CCCCCCCNCc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21 643584517 PIWNEUHFAIZQSQ-UHFFFAOYSA-N 472.029 4.346 0 40 JIAB CCC(C)(C)n1nnnc1CN(Cc1ccc(OC)cc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 927095 PCLPZWSIJOAPPK-UHFFFAOYSA-N 474.609 4.488 0 40 JIAB CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(CCC2=CCCCC2)Cc2ccccc2F)cc1 933200 PGTONANPBDHMOH-UHFFFAOYSA-N 480.627 4.157 0 40 JIAB COc1cc(/C=c2\sc3nc4ccccc4n3c2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 1025280 LNKIEDRLXHZWBP-OYKKKHCWSA-N 485.565 4.100 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 1375148 KFCZTNCYPNEDLU-RUZDIDTESA-N 483.576 4.321 0 40 JIAB COc1ccc([C@@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)c5ccccc5C4=O)nc3N2)cc1 2408404 TZZPJLLSHJVKSZ-FCHUYYIVSA-N 469.476 4.373 0 40 JIAB CC(C)OCCCn1c(N)c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21 2416317 RDLOTHDMGFWQSL-UHFFFAOYSA-N 458.971 4.468 0 40 JIAB COc1ccc(OC)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccccc3)c2)c1 2638786 WHUAGVLDMVIYCV-UHFFFAOYSA-N 460.939 4.435 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3ccc(F)cc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720786 VEPBKKGVYOXIIU-UHFFFAOYSA-N 488.544 4.423 0 40 JIAB CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 3207368 ZLWAEEBFNPSYNR-WDYCEAGBSA-N 465.641 4.096 0 40 JIAB CCOC(=O)c1c(C2CC2)csc1NC(=O)COC(=O)COc1cccc2c1OC(C)(C)C2 3279326 XOQWPEAHPXWKKV-UHFFFAOYSA-N 473.547 4.076 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)N[C@H](Cc3ccccc3)C(=O)O)nc3ccccc32)cc1 3372460 MIQUESIODKQTPZ-JOCHJYFZSA-N 475.570 4.328 0 40 JIAB CCCCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1 5946122 YAJJEXDKYHYHAB-UHFFFAOYSA-N 452.624 4.351 0 40 JIAB COc1ccc(OC)c([C@@H]2C3=C(N=c4s/c(=C/c5ccccc5)c(=O)n42)c2ccccc2CC3)c1 8437183 OMBCYMKEIYLCNC-QPJBPQEWSA-N 480.589 4.336 0 40 JIAB COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=S)N2Cc2cccs2)cc1 8769754 WBYMPLGGFQKTSM-NRFANRHFSA-N 481.599 4.296 0 40 JIAB COc1ccc(N(CC(=O)NCCSc2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 8918780 RRZYCXHHTNCSGD-UHFFFAOYSA-N 488.606 4.247 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)cc1 9063721 LLDWFQAQVMCMSR-UHFFFAOYSA-N 482.021 4.360 0 40 JIAB CC(C)Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2Cl)s1 9223658 ZRMCCXXWRKDJBO-UHFFFAOYSA-N 479.027 4.463 0 40 JIAB O=C(CSc1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O 9466134 ILMPYHAHBREHNK-BOPFTXTBSA-N 473.576 4.380 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1F)c1cc(Cl)ccc1Cl 9493449 MWTGYGGXZYGLIG-UHFFFAOYSA-N 470.147 4.300 0 40 JIAB Cc1cccc(C)c1NC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)n1N 9541487 LEUKYTCIZHNABY-UHFFFAOYSA-N 453.959 4.050 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1[C@@H]1CCc2ccccc21)Nc1ccc(C(=O)O)cc1 9548041 OQHKZVDRHVQLDC-OAQYLSRUSA-N 471.542 4.305 0 40 JIAB O=C(c1ccc(-c2nc3ccccc3s2)s1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 9593652 LHFWGMGWLBBJHS-UHFFFAOYSA-N 483.640 4.313 0 40 JIAB O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 9666581 WRTDFYWKQPSIQC-QFIPXVFZSA-N 476.042 4.082 0 40 JIAB Cc1cc(C(=O)CSc2nnc(Nc3ccccc3)s2)c(C)n1[C@@H]1CCS(=O)(=O)C1 9861738 GTAPNCMWEKROOU-MRXNPFEDSA-N 462.622 4.035 0 40 JIAB CCOc1cccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(=O)c3ccccc3)CC2)c1 9907907 XZCZAMNHHOPRRA-UHFFFAOYSA-N 487.556 4.087 0 40 JIAB Cc1ccc(C)c(NC(=O)[C@@H](Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)c2ccccc2)c1 9908787 DWBUPMJMCLFVFS-DEOSSOPVSA-N 497.642 4.191 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cc(Cl)ccc3OC)C2)cc1Cl 10059458 MCFABYGDVXUADK-CYBMUJFWSA-N 473.378 4.050 0 40 JIAB COc1cc2nc(SCC(=O)N3CCCC3)n(CCC3=CCCCC3)c(=O)c2cc1OC 10144254 HGQJEEVNZTZDPJ-UHFFFAOYSA-N 457.596 4.019 0 40 JIAB C[C@@H](NC(=O)COC(=O)c1ccccc1SCC(=O)NCc1ccco1)c1cccc(Cl)c1 10213087 DKZYCZMNSGVFMQ-MRXNPFEDSA-N 486.977 4.376 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2cc(C)cc(C)c2)c2ccccc21 10272439 DUCMMGKFEOGBLH-MHZLTWQESA-N 487.581 4.230 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccccc1CN1CCCCC1 10281817 VDTYFNWLYXYYDQ-UHFFFAOYSA-N 483.678 4.096 0 40 JIAB Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)Nc3ccccc3C(=O)NC[C@@H]3CCCO3)c12 11174844 OKWLBWRXXMDXPE-INIZCTEOSA-N 475.574 4.166 0 40 JIAB C[C@H](OC(=O)COc1ccc(N(C)S(=O)(=O)c2cccs2)cc1)C(=O)c1ccc(F)c(F)c1 11403254 XQIOCLOCDDKBIW-AWEZNQCLSA-N 495.525 4.045 0 40 JIAB O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)CC2)c1ccc(Br)o1 11613135 UEPFDLGTJOPPMD-UHFFFAOYSA-N 461.337 4.041 0 40 JIAB O=C(NC1CCCC1)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)c1ccccc1 12470841 GGEPAALJTSLFEG-QFIPXVFZSA-N 492.630 4.296 0 40 JIAB COc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)nnc23)cc1 12526668 FVHSOEVPWIOTOC-LLGFUMIMSA-N 491.617 4.075 0 40 JIAB C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H](c1cccs1)N1CCCC1 12563074 BBQNGRZIFSMLLQ-CVDCTZTESA-N 475.680 4.268 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H](C)c1ccccc1F)n2CC 12627478 IEGJDHCGSRFJPA-QGZVFWFLSA-N 474.602 4.036 0 40 JIAB O=C1O[C@@H](N2C(=O)CC[C@H]2C(=O)Nc2ccc(Br)cc2Br)c2ccccc21 12662102 ZIQVPSVTTNHPTH-MAUKXSAKSA-N 494.139 4.010 0 40 JIAB biogenic COc1cccc([C@H](C(=O)NC(C)(C)C)N(Cc2ccc(C)cc2)C(=O)Cn2nnc3ccccc32)c1 12714227 LCNZKXNRSGMBGH-HHHXNRCGSA-N 499.615 4.433 0 40 JIAB CCOc1ccc([C@H](CNC(=O)Cc2ccc(Cl)cc2Cl)N2CCOCC2)cc1OC 12728964 UZZTVAZFELJDBX-FQEVSTJZSA-N 467.393 4.133 0 40 JIAB COc1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1S(=O)(=O)Nc1ccc(C)cc1 12731260 HPGIFAWKJMQHJW-XMMPIXPASA-N 493.629 4.371 0 40 JIAB C[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 12807138 SWCWAYSIBJETKO-JTQLQIEISA-N 451.759 4.303 0 40 JIAB Cc1cc(-c2csc(Cc3ccccc3)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12 12844922 QTOZEOUJVVQXLV-UHFFFAOYSA-N 469.570 4.450 0 40 JIAB CCCc1c(C)nc2ncnn2c1Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1 13364945 ZYAJDIFQEMIBQL-UHFFFAOYSA-N 473.556 4.230 0 40 JIAB O=C(NCC(=O)N(c1ccc(Cl)cc1)[C@@H](C(=O)NC1CCCC1)c1cccnc1)c1cccs1 13506327 HQYXXEUAQCOZJD-HSZRJFAPSA-N 497.020 4.360 0 40 JIAB COc1ccc(C(=O)O)cc1NC(=O)/C(=C/c1ccc(F)c(F)c1)NC(=O)c1ccccc1 13575732 MZSVTCYWRBVWMZ-NDENLUEZSA-N 452.413 4.081 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2ccc(I)cc2)C1=O)Nc1ccc(F)cc1 13945534 UUCAMERLPDCXJN-DHDCSXOGSA-N 482.274 4.105 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)Nc1ccc(N2CCCC2=O)cc1 13987168 STWBXOGMHBBULX-UHFFFAOYSA-N 480.568 4.337 0 40 JIAB CCC[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 14369588 BAZBODJJGOBTOF-QFIPXVFZSA-N 478.572 4.417 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)n1 15279474 ZHXGDSSWWAYYBA-UHFFFAOYSA-N 478.516 4.111 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 16038345 ZYGOTKFLKXJDRS-UEQSERJNSA-N 485.927 4.110 0 40 JIAB COC(=O)c1c(COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)nc2ccccc2c1C 17722790 QSBVNTKSQLOCHQ-UHFFFAOYSA-N 461.518 4.317 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)cc2c1 19568098 MCKGUHSKPHHWAA-AREMUKBSSA-N 483.620 4.158 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)N3CCN(CC(=O)Nc4ccc(F)cc4)CC3)cccc2c1=O 19604759 WLYNBUBSDBFCCV-UHFFFAOYSA-N 499.542 4.304 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 19867970 HEYREXQBIRKOND-UHFFFAOYSA-N 487.474 4.444 0 40 JIAB CCOc1ccc(N2C(=O)C[C@H](NC3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)cc1 19890238 HHERKXNYLZPXNY-IBGZPJMESA-N 496.917 4.043 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(Cl)ccc1C 20007022 WMCKFYDOAUKLPW-NRFANRHFSA-N 472.994 4.494 0 40 JIAB C[C@H]1C[C@H](C)CN(CCCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)C1 20038789 WPKNXPDWRKHDBL-ROUUACIJSA-N 464.031 4.239 0 40 JIAB Cc1ccc([C@H](C)NC(=O)[C@@H]2CN(S(=O)(=O)Cc3ccccc3)c3ccccc3O2)c(C)c1 20046593 IJEWTAJLAFMJLA-CPJSRVTESA-N 464.587 4.278 0 40 JIAB O=C(CCn1c(=O)c2ccccc2n(Cc2cccc(Cl)c2)c1=O)NCc1ccccc1Cl 20153035 JXVGNWWJUUZZSZ-UHFFFAOYSA-N 482.367 4.225 0 40 JIAB Cc1cc(C)cc(CSCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 20453220 XGFBMJHMLAYMPT-UHFFFAOYSA-N 470.620 4.383 0 40 JIAB COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1OC 20460003 ZZDYYFNOPCIMFA-UHFFFAOYSA-N 481.014 4.050 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4=O)cc3)cc2)cc1C 20482918 OTSGJQFQRVUWDY-UHFFFAOYSA-N 477.586 4.479 0 40 JIAB O=C(O)[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc12)N1CCN(Cc2cccnc2)CC1 20676113 HCOZEZHQHLASNJ-SANMLTNESA-N 456.546 4.085 0 40 JIAB CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)cc1 20766148 NBMUXYZUIGXETQ-UHFFFAOYSA-N 463.559 4.347 0 40 JIAB Cc1ccc2sc(N(Cc3ccccc3)C(=O)C3CCN(c4ccc5nnnn5n4)CC3)nc2c1C 22963376 YNAXFHGSTKMIGI-UHFFFAOYSA-N 498.616 4.196 0 40 JIAB COc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)CSc3ccccc3)nc12 22998709 JFDDVXODFZELHO-UHFFFAOYSA-N 457.621 4.071 0 40 JIAB COc1cc2c(cc1OC)[C@H](c1cccs1)N(C[C@@H](O)COc1ccc(C(C)=O)cc1)CC2 23956933 GANOYVCWAIYFDZ-FQRUVTKNSA-N 467.587 4.355 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1c1ccc(C)cc1 28629269 IDMHJCOBABNPTM-JZVSFUAJSA-N 473.381 4.023 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN2C(=O)N[C@](C)(c3cc4ccccc4o3)C2=O)c2cccs2)cc1 30345995 ILYKBDFMJRUZSF-ZEQKJWHPSA-N 473.554 4.476 0 40 JIAB COc1ccc(CSC2=N[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)cc(Cl)c2)cc1 32639769 XDKDQOFRRNXWPF-ZWKOTPCHSA-N 457.404 4.277 0 40 JIAB C[C@@H]1Cc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc2N1S(C)(=O)=O 32933121 UHKDUAAZGZSNLM-CQSZACIVSA-N 464.522 4.332 0 40 JIAB COc1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CC(=O)N4CCC(C)CC4)C3=O)c2C)cc1 33827076 LWSWXLNMPREQLB-HMAPJEAMSA-N 467.591 4.398 0 40 JIAB O=C(CN1CCN(C(=O)C2CC2)CC1)Nc1ccc(Sc2ccc(Br)cc2)cc1 35300770 PCUISXIPRCDEFS-UHFFFAOYSA-N 474.424 4.093 0 40 JIAB COc1cccc(CNC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)c1 35399971 HDHGFNHSYRUCBB-UHFFFAOYSA-N 466.541 4.033 0 40 JIAB CC(=O)N1CCN(C[C@@H]2C=C(C)[C@H](Cc3nnc(-c4ccc(N(C)C)cc4)o3)C[C@H]2C(C)C)CC1 35442671 SMIJGLWESJLQJA-GNKBHMEESA-N 479.669 4.364 0 40 JIAB biogenic,in-vitro O=C(Nc1nnc(-c2cc(Cl)sc2Cl)o1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 36630106 GHPHKFSEMFKEHM-LBPRGKRZSA-N 491.353 4.036 0 40 JIAB CC(C)(C)[C@@H](CN1CCc2ccccc2C1)NC(=O)C1CCN(C(=O)c2cccs2)CC1 40142744 YEYSFRPVYVFLHY-HSZRJFAPSA-N 453.652 4.190 0 40 JIAB CCc1ccc(NC(=O)CSC2=NN(C)CC(Oc3ccc(Br)cc3)=N2)cc1 57401441 OHLXYFWTXJSBPA-UHFFFAOYSA-N 461.385 4.377 0 40 JIAB COc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5ccc(OC)c(O)c5)c(=O)n42)c2ccccc2CC3)cc1 58856693 BLCSDERTGBAMFE-QTTRZTASSA-N 496.588 4.042 0 40 JIAB COc1ccc(OC)c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)c1 58865282 BHBGCIZWSVDBTC-ABBNRAPFSA-N 480.589 4.336 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)cc(-c2nc(-c3ccncc3)no2)c2ccccc21 67318169 ZPWRADDXTASZNK-UHFFFAOYSA-N 487.903 4.414 0 40 JIAB Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)Nc5ccc(Cl)c(C)c5)CC4)c3CO2)cc1 97943822 MGSCEBYURXRTHX-HSZRJFAPSA-N 493.995 4.311 0 40 JIAB Cc1ccc(S(=O)(=O)N2/C(=C/COc3ccccc3)[C@@H](N3CCN(C)CC3)c3ccccc32)cc1 102810322 XSTOZHPYWKLDNT-MSHBYRINSA-N 489.641 4.455 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(F)c(F)c1 223004139 IHZBOSXSQAHIJH-UHFFFAOYSA-N 493.576 4.166 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc(Br)cc1 223029862 KEYDTYIYDGCHJO-GOSISDBHSA-N 461.400 4.470 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N(c1cc(Cl)ccc1OC)S(C)(=O)=O 223452811 WFRYMLWHHCTEQL-INIZCTEOSA-N 478.920 4.228 0 40 JIAB CC(C)(C)c1ccc(OCCNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1 223461975 LNPORBOSTBCFBL-UHFFFAOYSA-N 466.603 4.375 0 40 JIAB Cc1cc(C)cc(N(CC(=O)NCCOc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 223469382 DIWAOVAUXFMZMV-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccccc2)c2cccc(Cl)c2C)cc1 223604137 LFCQDZSPYZZBMT-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB COc1ccccc1N(Cc1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1)S(C)(=O)=O 224741846 OLEIUNGGUWRXCA-UHFFFAOYSA-N 482.602 4.087 0 40 JIAB COc1ccc(C(=O)NCc2ccccc2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 224787846 AATNKZCJAHMOKY-UHFFFAOYSA-N 458.967 4.099 0 40 JIAB Cc1ccc(OCCNC(=O)CCCN(c2c(C)cccc2C(C)C)S(C)(=O)=O)c(C)c1 224858364 JILWXCASCDURDE-UHFFFAOYSA-N 460.640 4.477 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(Cl)c1 225013487 VZCTXORKEJARGX-UHFFFAOYSA-N 486.421 4.015 0 40 JIAB COc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)c(OC)c2)cc1OC 225673795 WCEVIFWTTGCUPU-JXAWBTAJSA-N 468.531 4.192 0 40 JIAB CC(C)Oc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 225864872 DWHOBHILBSBANY-UHFFFAOYSA-N 452.945 4.032 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C[C@H]2CCCO2)c2nc3ccc(C)cc3s2)cc1 245015268 LTOLBZPPKJNNAO-KNQAVFIVSA-N 499.658 4.278 0 40 JIAB Cc1nc2ccccc2n1CCCC(=O)N1CCCC[C@H]1c1cc(C(=O)NC2CCCC2)[nH]n1 257311526 UJXSAQSBDSCIMD-DEOSSOPVSA-N 462.598 4.274 0 40 JIAB CC1CCN(c2cc(N3CCC[C@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)CC1 260715336 NIIHXZCDRFMOMK-SFHVURJKSA-N 482.654 4.165 0 40 JIAB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 260801575 FHHWRFJHKXBNPL-UWJYYQICSA-N 477.026 4.468 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c1ccc(Cl)cc1 408554175 BTIMLQSWSXESOR-UHFFFAOYSA-N 485.005 4.437 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCc3ccccc32)ccc1OCC(=O)NCc1ccccc1Cl 408618370 FXYULHCUQAUKQE-UHFFFAOYSA-N 485.005 4.485 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1Cl 408643923 RZQCTTNOFAYVHO-MRXNPFEDSA-N 474.900 4.408 0 40 JIAB C[C@H](C(=O)c1ccccc1)N(C(=O)c1ccc(Cl)cc1)N1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 408659589 VZOWIMJPFPFTCL-FDLLNDLWSA-N 474.944 4.022 0 40 JIAB Cc1cc(OC(=O)[C@@H]2CC(=O)N(c3c(C)cccc3C)C2)ccc1N1C(=O)c2ccccc2C1=O 408659940 KXZZJONSESPGGE-LJQANCHMSA-N 468.509 4.371 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3sc(C(=O)N4CCCCC4)cc3c2)cc1OC 408712924 BMFGRERPLCYYFV-UHFFFAOYSA-N 460.577 4.345 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1 409361398 RQHGYGNDEDXHLV-UHFFFAOYSA-N 495.605 4.084 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 409393757 XOCNUVBOXVZATF-UHFFFAOYSA-N 478.614 4.387 0 40 JIAB Cc1cc([C@@H]2NC(=N)Nc3nc4cc5c(cc4n32)OCCCO5)cc(C)c1OCc1ccccn1 614380637 AQZTVSDIAFFRPK-XMMPIXPASA-N 470.533 4.285 0 40 JIAB O=C(O)CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cc2cc3c(cc2nc1Cl)OCCO3 1246846 PALSTJODZCAVEM-IBGZPJMESA-N 465.893 4.202 0 40 JIAB CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3OC)CC(=O)N21 2111145 DKITYROPXBTOHL-PWUYWRBVSA-N 495.579 4.460 0 40 JIAB biogenic COc1ccc(CCN2CN(S(=O)(=O)c3cc(C)ccc3C)c3nc4ccccc4nc32)cc1 2406324 FBXUBEUHGSFTGZ-UHFFFAOYSA-N 474.586 4.471 0 40 JIAB COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccc(F)cc3)n1N)oc1ccccc12 2438877 HDGPXHUCJCKBAY-UHFFFAOYSA-N 463.494 4.437 0 40 JIAB CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1 3244097 AIMLOTQEPHTOEW-UHFFFAOYSA-N 470.664 4.379 0 40 JIAB Cc1cc(C)c(NC(=O)c2cn3c4c(c(N5CCN(C)CC5)c(F)cc4c2=O)OC[C@@H]3C)c(C)c1 3278498 QRHHFWGDSVJPNP-SFHVURJKSA-N 478.568 4.023 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)cc1 3379493 JILOPVQEABIVPH-OAHLLOKOSA-N 488.013 4.451 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCCc1ccccc1 6193421 ZXTRMWTVNKBNCG-UHFFFAOYSA-N 464.679 4.406 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCc3ccco3)cc2c1 6197696 OBLNBHFCFAJCMT-UHFFFAOYSA-N 454.640 4.292 0 40 JIAB Cc1cc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc1C 8845278 KQJOHPCYFIYTGI-HNNXBMFYSA-N 468.579 4.072 0 40 JIAB COC(=O)[C@@H]1CCCN1C(=O)c1cc2c([nH]c3ccccc32)c(-c2cc(OC)ccc2OC)n1 8877721 BBGLBMKCPJOHME-NRFANRHFSA-N 459.502 4.178 0 40 JIAB biogenic CCOCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)ccc3o2)sc2c1CCCC2 8915170 JAJRQQUJDKVLPL-UHFFFAOYSA-N 468.575 4.450 0 40 JIAB COC(=O)c1sc2ccccc2c1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 8928314 QWLYWOURQNSLHM-INIZCTEOSA-N 478.979 4.133 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1 8961447 BLRQHHZCKZDTIR-UHFFFAOYSA-N 451.504 4.137 0 40 JIAB Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3O)oc2c1 9064865 NLSAXOLYCKRSOG-UHFFFAOYSA-N 461.499 4.407 0 40 JIAB CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cnc2scc(-c3ccc(C)s3)c2c1=O 9155500 FEGWUODBJGJPTJ-UHFFFAOYSA-N 467.572 4.272 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)N(C)Cc2cc(Br)ccc2OC)cc1 9317794 ONGMQGZWLLEJDN-NTEUORMPSA-N 495.439 4.160 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)CC1 9491342 BBDOWQHFFJNPOJ-UHFFFAOYSA-N 490.887 4.127 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3cccc(Cl)c3)c(=O)n2C)cc1C 9518980 WXOBNOJIEGPBIV-OAHLLOKOSA-N 463.969 4.003 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)c2ccccc2O1 9533977 LNGGAWMABCGEPB-LJQANCHMSA-N 466.950 4.203 0 40 JIAB Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCc1cc(=O)n2c(n1)sc1ccccc12 9584241 WBWFZZBVGGSDCJ-UHFFFAOYSA-N 464.934 4.473 0 40 JIAB C[C@H](c1nc2ccccc2s1)N(C)C(=O)CN1C(=O)N[C@](C)(c2cccc3ccccc23)C1=O 9595954 FNGJZMVMNFYWRJ-AKJBCIBTSA-N 472.570 4.436 0 40 JIAB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Oc4ccccc4)cc3)c2C(N)=O)C1 9638957 ZAWBIJQMCHZNNI-UHFFFAOYSA-N 465.531 4.406 0 40 JIAB Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)Nc3ccc4c(c3)CCC4)n2N)c1 9645186 HCDWLRLNSWFEJI-UHFFFAOYSA-N 451.596 4.222 0 40 JIAB O=C(Nc1nnc(-c2ccccc2)s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9669875 PSOFGZYLHPWRBF-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB O=C(CSc1nnc(C2CC2)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9669966 LOBTUGWRPALJJL-UHFFFAOYSA-N 496.658 4.353 0 40 JIAB CCn1c(CN2CCC(c3nc4ccccc4s3)CC2)nc2cc(S(=O)(=O)N(C)C)ccc21 9672145 MDMHPQHZMXDXCE-UHFFFAOYSA-N 483.663 4.296 0 40 JIAB C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc3noc(-c4ccccc4)c3c2)C1=O 9726169 TWPIYVMIBBNBLN-AREMUKBSSA-N 454.486 4.083 0 40 JIAB CCOc1ccccc1OCCC(=O)OCC(=O)Nc1ccc(C(=O)Nc2ccc(OC)cc2)cc1 9823905 IRVXAFXDOGBOBR-UHFFFAOYSA-N 492.528 4.297 0 40 JIAB CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)nnc1C1CC1 9872453 WBLPRBMTIOWHKQ-UHFFFAOYSA-N 498.074 4.124 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](C(=O)NCc3ccccc3CN(C)C)C2)c2ccccc12 9917477 IIYVBBUFEVDLIS-JOCHJYFZSA-N 459.590 4.079 0 40 JIAB C[C@@H](Sc1nnc(N2CCCC2)n1-c1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)OCO2 9945446 HJBCVVALPQODIJ-CQSZACIVSA-N 471.970 4.369 0 40 JIAB O=C(CCCc1nc2ccccc2s1)OCC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 9986880 CZKDTACHESAUII-UHFFFAOYSA-N 486.615 4.220 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1)Nc1ccc(Br)cc1Cl 10379156 WPCIGFYNOJKNNE-LLVKDONJSA-N 486.149 4.291 0 40 JIAB CCOC(=O)c1oc2ccccc2c1CSc1nnc(N2CCCC2)n1C[C@@H]1CCCO1 10518105 FSVSCNOIZJPZSI-INIZCTEOSA-N 456.568 4.273 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)N1CCC[C@@H](C)C1)S(=O)(=O)c1ccc(C)cc1 10541287 ADKBAXVDJRGJKD-QGZVFWFLSA-N 450.988 4.111 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@@H](CC(=O)NCc3cccnc3)c3cccs3)n2)cc1 12139663 FVVNEBPHPITHAQ-IBGZPJMESA-N 451.577 4.477 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3cccc(OC)c3OC)cc2)cc1 12520898 PFJLEIVGJLLYHZ-UHFFFAOYSA-N 484.574 4.176 0 40 JIAB CC(=O)NCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)s1 12541628 RVXJODTUOAITKI-UHFFFAOYSA-N 461.531 4.194 0 40 JIAB Cc1nc2cc(C(=O)NC[C@@H](c3ccc(F)cc3)N3CCOCC3)ccc2n1-c1ccccc1 12602873 ZYLPPXRZVROMFL-SANMLTNESA-N 458.537 4.276 0 40 JIAB COC(=O)c1cccc(-n2nnnc2SCC(=O)N(C2CCCCC2)C2CCCCC2)c1 12711886 KXXBRPVQLCDCPS-UHFFFAOYSA-N 457.600 4.035 0 40 JIAB O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)CC1 12754479 NNDIDDSKRNFNDI-UHFFFAOYSA-N 475.520 4.006 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc(Cl)c(N2CCCC2=O)c1 12759379 WUCAUGHVYRKZHT-UHFFFAOYSA-N 454.741 4.484 0 40 JIAB COc1ccccc1N(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)/C=C/c1ccccc1 12779094 PRYMHFJOKQDDDR-BUHFOSPRSA-N 458.486 4.419 0 40 JIAB Cc1ccc(N(Cc2ccccc2)C(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 12795383 FOPKBMWYUQJKIL-UHFFFAOYSA-N 478.614 4.182 0 40 JIAB COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc(NC(C)=O)c4)c(C)c13)CCC(C)(C)O2 12900009 OQXOOQNPLTYGCC-UHFFFAOYSA-N 464.518 4.353 0 40 JIAB biogenic O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Br)ccc1I 12905986 LTWCRAPWHCSYPS-UHFFFAOYSA-N 485.119 4.433 0 40 JIAB CC(C)CCNC(=O)[C@@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(F)c1 13031396 KHDKLPSCNGJUIK-XMMPIXPASA-N 463.513 4.100 0 40 JIAB CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1nccs1)C1CCCC1 13501800 ITSYMUVEHNZTQJ-OAQYLSRUSA-N 474.602 4.428 0 40 JIAB O=C(NCC(=O)N(c1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1)c1ccco1 13507475 ULJUATXZWCNAFK-RUZDIDTESA-N 477.536 4.372 0 40 JIAB CN1C[C@H](c2ccc(F)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Br)cc12 13629908 JDQUUBOBQDSXGV-MEKIYTOJSA-N 480.337 4.359 0 40 JIAB O=C(N[C@H]1CCSc2ccc(Cl)cc21)C1CCN(S(=O)(=O)c2ccccc2)CC1 14242531 LVDKFIWOULOLRJ-IBGZPJMESA-N 451.013 4.094 0 40 JIAB CCn1c(CN(c2ccccc2)S(C)(=O)=O)nnc1SCC(=O)c1cn(CC)c2ccccc12 15019847 GSURFUWAXFFWDN-UHFFFAOYSA-N 497.646 4.214 0 40 JIAB CC(C)OC(=O)c1ccc(NC(=O)CSc2nnc(C3CC3)n2Cc2ccccc2)cc1 15513083 PZEOBJFKAGIJPF-UHFFFAOYSA-N 450.564 4.500 0 40 JIAB O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1cc2c(cc1Br)OCCO2 15610186 ASIWIXVOWZTZAO-UHFFFAOYSA-N 464.703 4.495 0 40 JIAB Cc1csc2nc(COC(=O)c3ccc(NC(=O)c4cccc(Br)c4)cc3)cc(=O)n12 15772054 DMAOMOXJJIWKLL-UHFFFAOYSA-N 498.358 4.436 0 40 JIAB COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C(C)C)C(=O)N23)cc1Cl 15783320 AHCQAAMZFPCVJG-LJQANCHMSA-N 456.955 4.335 0 40 JIAB O=C(c1cc2cccnc2n(Cc2ccc(F)cc2)c1=O)N1CCN(c2ccccc2Cl)CC1 15883331 RPLUKMOUPQHEJO-UHFFFAOYSA-N 476.939 4.200 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCSCc2ccc(Cl)cc2Cl)S(C)(=O)=O)c1 16285129 GBMLHXOQMSRTSO-UHFFFAOYSA-N 475.463 4.426 0 40 JIAB CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)n1 16751608 BZIBYSCTDXYFBV-UHFFFAOYSA-N 487.896 4.292 0 40 JIAB Cc1ccc(OC[C@@H](O)Cn2c([C@@H]3CC(=O)N(c4ccc(F)cc4)C3)nc3ccccc32)cc1 16903283 XFHTYXSALUDUQF-KNQAVFIVSA-N 459.521 4.444 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1Cl)O[C@@H](C)C2 18238130 YNFISESHDBNGJG-AWEZNQCLSA-N 466.987 4.345 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2)cc1 20020273 GBQXKDFZNOTTAT-IBGZPJMESA-N 468.575 4.369 0 40 JIAB CCCN1C(SCC(=O)Nc2ccccc2C(F)(F)F)=NS(=O)(=O)c2ccccc21 21117389 PUIUOXKJGTXUHB-UHFFFAOYSA-N 457.499 4.352 0 40 JIAB FC(F)n1c(CSc2nnc(N3CCOCC3)n2Cc2ccccc2)nc2ccccc21 22519346 IMWNWMCLTXHJAS-UHFFFAOYSA-N 456.522 4.200 0 40 JIAB Cc1cc(C)c(C(=O)CSc2nc3ccccc3c(=O)n2CCCN2CCOCC2)c(C)c1 22989489 ZJUCVOOYCHAIRE-UHFFFAOYSA-N 465.619 4.019 0 40 JIAB O=C(Cn1cnc2c(-c3ccc(Cl)cc3)csc2c1=O)N1CCN(c2ccc(F)cc2)CC1 23126771 GCRVJTDTFLYRDW-UHFFFAOYSA-N 482.968 4.266 0 40 JIAB Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)Nc3cc(F)ccc3F)c12 23128272 BSBLLBOYXFHPIS-AWEZNQCLSA-N 488.541 4.358 0 40 JIAB C[C@H](Nc1ccc(NC(=O)CN2CCOCC2)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 23627532 ZEGFHMLSHWXOIG-FQEVSTJZSA-N 474.561 4.189 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc(CN2CCOCC2)cc1 23983197 CSHMBSWGFIAEFY-UHFFFAOYSA-N 489.601 4.149 0 40 JIAB O=C(NCCSCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1 24612767 ZRKWENWIDRIJBY-UHFFFAOYSA-N 485.046 4.071 0 40 JIAB Cc1ccc(-n2cnnc2SCC(=O)N[C@H](c2ccc(Cl)cc2)c2nccn2C)cc1C 26404208 RXBRBPYBGAYLAY-OAQYLSRUSA-N 466.998 4.269 0 40 JIAB Cc1nc2c(C(=O)NC3CCCCCC3)nc(-c3ccccc3)cc2n1[C@@H]1CCS(=O)(=O)C1 32616501 GRPULXZQXSZLCH-HXUWFJFHSA-N 466.607 4.219 0 40 JIAB CCOc1ccc(CCNC(=O)CSc2nncc3c2[nH]c2ccc(F)cc23)cc1OCC 32752910 IFIZYHZATCTNNI-UHFFFAOYSA-N 468.554 4.499 0 40 JIAB N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c2ccccc21 33694007 FHTIOCIJXAHRPG-GRSHGNNSSA-N 450.907 4.493 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O 33937102 QCKMFKGKSMXCTF-DNQXCXABSA-N 490.583 4.295 0 40 JIAB CCOc1ccc(NC(=O)CSC2=NC3(CCN(CC)CC3)N=C2c2ccccc2)cc1 35372977 DRRCMSKREDRNLS-UHFFFAOYSA-N 450.608 4.470 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccccc3OCc3ccccc3Cl)C2=O)o1 35383991 ZDYNXLLQNNJFAM-UNOMPAQXSA-N 466.877 4.392 0 40 JIAB CCCCc1nnc(NC(=O)[C@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)s1 36357976 CLQKYXRVSLMOIY-SFTDATJTSA-N 450.564 4.439 0 40 JIAB COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCc2nc[nH]c2[C@H]1c1cccc(Cl)c1Cl 36584671 AGLWBCJJODQCJI-WIYYLYMNSA-N 473.360 4.158 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12 38486872 PSNOTZWEYIUCHG-UHFFFAOYSA-N 450.474 4.361 0 40 JIAB Cc1sc2nc(CN3CCCCC3)nc(NCC[C@](O)(c3nccn3C)C(F)(F)F)c2c1C 40105311 URNZTYNUAQKESZ-NRFANRHFSA-N 482.576 4.280 0 40 JIAB COCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1cccc(OCc2ccccn2)c1 40152356 ZGRVROPQDNMJNV-SANMLTNESA-N 487.556 4.391 0 40 JIAB C[C@@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 40159074 QEPNIDZWECFLMS-ZHRRBRCNSA-N 497.979 4.191 0 40 JIAB O=C(Nn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O)c1ccccc1Cl 40397345 QUWHCKCDAPVEJY-UHFFFAOYSA-N 450.285 4.402 0 40 JIAB Cc1ccccc1-c1nn2c(=O)cc(CN3CCN(C(=O)Nc4cccc(C)c4C)CC3)nc2s1 41077560 XKMJDUHOODHLQS-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB O=C(Nc1ccc(Br)cc1F)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 44884161 RUVBBFXZUBKYEL-UHFFFAOYSA-N 455.349 4.156 0 40 JIAB COc1ccc(Cl)cc1N([C@H](C)C(=O)N[C@@H](CC(C)C)c1ccccc1)S(C)(=O)=O 44886116 HULRVRXXSPNVRE-APWZRJJASA-N 453.004 4.407 0 40 JIAB COc1ccccc1NC(=O)Cn1cnc2sc(-c3nc(-c4ccccc4)no3)c(C)c2c1=O 64439099 HEHJMQZDYWUTKM-UHFFFAOYSA-N 473.514 4.131 0 40 JIAB CCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)cc1 64986392 YKPQAFPZAVRFNG-DEOSSOPVSA-N 466.559 4.161 0 40 JIAB COc1cccc(-n2nnc(C(=O)NCc3ccc(Br)cc3)c2-c2ccncc2)c1 67261771 DAAPQZRRVXCASJ-UHFFFAOYSA-N 464.323 4.030 0 40 JIAB O=C(Cc1ccccc1)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2Cc2ccc(C(F)(F)F)cc2)cc1 67896817 SBNNFGYVDKPIOZ-ZEQKJWHPSA-N 498.501 4.348 0 40 JIAB biogenic,in-vitro COc1ccc2c(c1OC)C(=O)N1c3ccccc3-c3nc(=O)c(-c4ccc(C)c(C)c4)nn3[C@H]21 69701056 QDDDKDFBMJYLRV-AREMUKBSSA-N 466.497 4.127 0 40 JIAB O=C1C[C@H](c2ccc3c(c2)OCCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1 96114387 DULIZHUSVKUXSQ-MRXNPFEDSA-N 458.422 4.083 0 40 JIAB biogenic CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)C2 100633660 IHCMAQXWUYVJFH-KCWPFWIISA-N 466.647 4.119 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)cc(OC)c1OC 101179242 MUUZFFUDOQWBMA-AKFKNWHVSA-N 494.931 4.417 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)ccc1O 102739947 AUPQKCUGFNPISI-DNVJHFABSA-N 464.905 4.414 0 40 JIAB CCc1cccc(C)c1NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1 108273699 GFCKXCAQZOQASP-UHFFFAOYSA-N 454.548 4.384 0 40 JIAB CCOc1ccccc1N(CC(=O)n1cc(C(=O)OC)c2ccccc21)S(=O)(=O)c1ccccc1 222574800 ILKIWPDBIXAILA-UHFFFAOYSA-N 492.553 4.362 0 40 JIAB COc1ccc(CNC(=O)[C@H](C)N(Cc2ccc(F)cc2)C(=O)Cc2ccc(OC)c(OC)c2)cc1 222884456 AWYJDUPSIVWTCV-IBGZPJMESA-N 494.563 4.128 0 40 JIAB COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)c1 222907676 PRWHHPSMEHSYTG-INIZCTEOSA-N 478.636 4.091 0 40 JIAB C[C@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1)c1ccc2c(c1)CCCC2 222964387 CRLLRTIYTUXPGU-SFHVURJKSA-N 458.599 4.124 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cc(C)cc(C)c1C 223070268 LKIDXFPJSQSYJS-GOSISDBHSA-N 461.400 4.307 0 40 JIAB CC[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(OC)c1)C(=O)CCc1ccc(OC)c(OC)c1 223621707 BKODBAOYFJSLDE-JOCHJYFZSA-N 470.610 4.367 0 40 JIAB C[C@@H](C(=O)NCCOc1ccc2ccccc2c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223631974 SWTNZPPDBKEMSC-HNNXBMFYSA-N 481.401 4.496 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCc2ccc(F)cc2)cc1 223750113 JJYWDQKYHSNQLY-UHFFFAOYSA-N 460.958 4.418 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(Br)cc1 223757170 YLVITATVAKMWSM-CQSZACIVSA-N 453.764 4.035 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1cccc(C)c1)C(=O)COc1cc(OC)cc(OC)c1 224229093 MEBWJXHHFUDHLE-RUZDIDTESA-N 468.594 4.257 0 40 JIAB O=C(NCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1OCc1ccccc1 224392097 CEICCGFBZBMMJG-UHFFFAOYSA-N 494.613 4.249 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)Nc2ccc(Br)cc2F)S(C)(=O)=O)c1 224523657 XBAXPFYNVPYURG-UHFFFAOYSA-N 457.365 4.390 0 40 JIAB Cc1c(NS(=O)(=O)c2ccccc2)cccc1C(=O)NCc1cccc(CN2CCCC2)c1 224612410 BGQLZCBZWLOUEO-UHFFFAOYSA-N 463.603 4.322 0 40 JIAB Cc1cccc([C@H](NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c2ccccc2)c1 224627371 VXXVVUUISLYRSF-HXUWFJFHSA-N 464.572 4.167 0 40 JIAB COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2cccnc2)c1 224828665 QLWJKFCPJDFDFG-RPWUZVMVSA-N 457.559 4.462 0 40 JIAB Cc1cccc(N(CC(=O)Nc2nnc(SC(C)C)s2)S(=O)(=O)c2ccccc2)c1C 225126968 DSDKTFIOKVMMAY-UHFFFAOYSA-N 476.649 4.489 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cc(C)n(C)c1C 225664467 GHFFSANMZFYGKF-BJKOFHAPSA-N 463.607 4.047 0 40 JIAB S=C(NCc1ccccc1Cl)Nc1nc(Oc2ccccc2)cc(N2CCOCC2)n1 225937223 IKPCCVXHIQQXPD-UHFFFAOYSA-N 455.971 4.246 0 40 JIAB CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O 256027807 CWRUSNWTDBNMSG-KDOFPFPSSA-N 472.563 4.170 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)[C@H](Cc1ccc(F)cc1)c1ccccc1 257205432 AYZXLBIENHVYIH-GOSISDBHSA-N 462.340 4.420 0 40 JIAB CN1CCC(Cc2ccccc2)(C(=O)N2CCOC[C@H](Cc3cccc4ccncc34)C2)CC1 257259312 KXTQOJOPQILUEX-XMMPIXPASA-N 457.618 4.207 0 40 JIAB O=C(CC1(COc2ccc(F)cc2)CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCOCC1 257273242 NFVBMUVKPOGAPA-UHFFFAOYSA-N 474.960 4.029 0 40 JIAB Cc1ccc(C(=O)N2C[C@@H](c3cccc(F)c3)[C@@]3(CCCC(=O)N3)C2)cc1NCc1ccncc1 257295818 RAALYNGPJOUGJV-RBJSKKJNSA-N 472.564 4.420 0 40 JIAB CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408645025 UFSYDTQKNCVXFJ-OAQYLSRUSA-N 486.524 4.117 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1 409127667 FIUPNFXJRRFFOB-RQZCQDPDSA-N 491.905 4.137 0 40 JIAB CC(C)n1ncc2c(C(=O)N3CCN(CCN4[C@H](C)CC[C@H]4C)CC3)cc(-c3cccs3)nc21 502472484 ZWGFUQQBTHYUMK-WOJBJXKFSA-N 480.682 4.371 0 40 JIAB C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc2[nH]c3c(c2c1)CCCCC3 642168468 DXLXZNPUJIDNHD-KRWDZBQOSA-N 458.562 4.273 0 40 JIAB CC(=O)N1CCCN(Cc2ccccn2)CCN(C(=O)Cc2ccccc2F)Cc2ccccc21 643567350 ZIKLEKCOKOKQGK-UHFFFAOYSA-N 474.580 4.051 0 40 JIAB CCC(=O)N1CCCN(C)CCCN(C(=O)Cc2ccc(F)cc2)Cc2cc(F)c(F)cc21 643581156 AUFUJEMQKFFNMN-UHFFFAOYSA-N 461.528 4.144 0 40 JIAB Cc1cc2n(n1)C1(CCN(C(=O)Nc3ccccc3Cl)CC1)CC(=O)N2Cc1ccncc1 1772596549 RKQSXJXBMNBKND-UHFFFAOYSA-N 464.957 4.200 0 40 JIAB O=C(Cn1cc(/C=C2\NC(=S)N(c3ccccc3)C2=O)c2ccccc21)N1CCCCCC1 664805 RRIGCYBQKBVQOC-JWGURIENSA-N 458.587 4.306 0 40 JIAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccs2)C(=O)c2cnccn2)cc1 931150 JQUCDRSMKIWELO-XMMPIXPASA-N 472.570 4.247 0 40 JIAB COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(C)cc4)c(=O)[nH]c3=O)N2)cc1 1274290 NGZAWUVFVHPJHY-UHFFFAOYSA-N 498.383 4.035 0 40 JIAB O=C(NCc1ccco1)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21 1376302 CRHYJNHVBFWYCX-HHHXNRCGSA-N 497.530 4.250 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(O[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12 2157979 DNVOAQWTBSZZLD-AVRDEDQJSA-N 465.546 4.383 0 40 JIAB biogenic COc1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)NC(C)(C)CO)c3)c3ccccc23)cc1 2233834 LKPFXSLOTFTABW-UHFFFAOYSA-N 492.601 4.407 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C 2371873 AZMOBPRJLBKOCB-UHFFFAOYSA-N 452.399 4.414 0 40 JIAB CC(=O)c1ccc(N2CCN(Cc3nc4scc(-c5cccs5)c4c(=O)[nH]3)CC2)cc1 2625970 TUGRJOLBNSECNB-UHFFFAOYSA-N 450.589 4.238 0 40 JIAB Cc1cc(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)n1Cc1cccs1 2661984 WNVFFKADEPMEHM-UHFFFAOYSA-N 486.615 4.039 0 40 JIAB CCOC(=O)c1cc(CC)sc1NC(=O)CNc1cc(Cl)ccc1N1CCOCC1 3411594 VUPUOSAAUZUBRG-UHFFFAOYSA-N 451.976 4.028 0 40 JIAB COc1ccccc1-n1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1 3632479 QROHBMZJHORJBL-UHFFFAOYSA-N 497.577 4.137 0 40 JIAB Cc1cccc(S(=O)(=O)c2cn(Cc3ccccc3)c3cc(N4CCOCC4)c(F)cc3c2=O)c1 8596334 HYWOHELXDYVKTO-UHFFFAOYSA-N 492.572 4.167 0 40 JIAB Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4c(C)cc(C)cc4C)nn23)cc1 8683832 VTKUYJRPQDGNSR-UHFFFAOYSA-N 488.617 4.061 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 8685669 NSOGKXCAZLZUEE-UHFFFAOYSA-N 482.583 4.060 0 40 JIAB aggregator COc1ccc(-c2cc(NC(=O)c3ccc(S(=O)(=O)NC4CC4)cc3)ccc2OC)cc1 8750027 FSPSGRUPRATTMW-UHFFFAOYSA-N 452.532 4.064 0 40 JIAB COc1ccc(C(=O)Nc2nc3c(s2)CCC[C@H]3C(=O)Nc2ccc3c(c2)OCCO3)cc1 9101393 ZIKDVWWDQHFZJJ-QGZVFWFLSA-N 465.531 4.234 0 40 JIAB CCc1ccc([C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c2cccs2)cc1 9125492 BYNZQECFPBPGOB-DEOSSOPVSA-N 484.643 4.159 0 40 JIAB C[C@H](O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccc3CN3CCCC3)cc2)cc1 9220104 GHOJQOHTNAFVOD-FQEVSTJZSA-N 493.629 4.067 0 40 JIAB COc1ccc(C)cc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC 9227534 YXUXUSCMAZTWJR-UHFFFAOYSA-N 488.993 4.495 0 40 JIAB CCOc1cc(C(=O)Nc2ccccc2N2CCCC2)ccc1OCC(=O)N1CCCCC1 9244487 CGLKAAGRYRKHHY-UHFFFAOYSA-N 451.567 4.329 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCc2cn3cc(Cl)ccc3n2)cc1 9244994 MDSDCJOBWMSODP-UHFFFAOYSA-N 485.949 4.178 0 40 JIAB CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)OC(C)(C)C 9310935 PYBNARQJBYUMLN-FGZHOGPDSA-N 468.594 4.192 0 40 JIAB CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCO)cc1OCC 9409215 DVMGSZAJRNSBFX-RUZDIDTESA-N 465.550 4.288 0 40 JIAB O=C(CCCn1c(=O)oc2ccccc21)OCc1nc2sc(-c3ccccc3)cc2c(=O)[nH]1 9414887 MSKCJYRPHGYHFX-UHFFFAOYSA-N 461.499 4.083 0 40 JIAB COc1cc(-c2noc(-c3cc4cc(Br)ccc4oc3=O)n2)cc(OC)c1OC 9431159 XMYVDGABYSXEHD-UHFFFAOYSA-N 459.252 4.298 0 40 JIAB CCCCn1cc(S(=O)(=O)c2cc(C)cc(C)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 9477453 RMSDAKQDNOEPBG-UHFFFAOYSA-N 485.625 4.142 0 40 JIAB O=C(CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1)Nc1cc(Cl)c(Cl)cc1Cl 9593695 CKNAFKPGODZAFH-AWEZNQCLSA-N 461.798 4.275 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)COCc2nc3ccccc3s2)cc1 9595138 CJQYLRIAFFFHIW-UHFFFAOYSA-N 481.599 4.272 0 40 JIAB O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 9671221 LAQFYFYEQKJCEN-UHFFFAOYSA-N 462.556 4.209 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)cc1 9862581 OXHAGZFFXDVIDD-UHFFFAOYSA-N 457.518 4.078 0 40 JIAB Cc1nc2ncnn2c(C)c1CCC(=O)NCc1ccc(-c2ccc(Br)cc2)o1 9996212 HQCZXIJZLUDXSC-UHFFFAOYSA-N 454.328 4.013 0 40 JIAB CCOc1ccc(CCC2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1 10675710 ONBGZKXHBMTFLV-UHFFFAOYSA-N 456.608 4.028 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ccccc2c1=O 10786065 RXUGHNDTPWWKSJ-UHFFFAOYSA-N 461.971 4.216 0 40 JIAB COCCCn1c(SCC(=O)NCCCN(C)c2ccccc2)nnc1-c1ccccc1Cl 11314213 QXBKOQBDFRBALY-UHFFFAOYSA-N 488.057 4.370 0 40 JIAB CCN(CC)CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 11614766 FPTRJOCEYPPLOP-HSZRJFAPSA-N 450.535 4.006 0 40 JIAB Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1c(C(C)C)cccc1C(C)C 11858312 FRNAOUGYUGWLPV-UHFFFAOYSA-N 464.609 4.109 0 40 JIAB Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](CSCc4ccccc4)C(=O)O)c(C)c3cc12 11865474 BQGLLXMDDWNAIR-HXUWFJFHSA-N 465.527 4.201 0 40 JIAB biogenic Cc1cc2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2c2c(C)cccc12 11903210 SBCSIKNQRRARSR-UHFFFAOYSA-N 472.574 4.028 0 40 JIAB O=C1C[C@H](c2ccccc2OCCc2ccccc2)c2c(n3c(nc4ccccc43)[nH]c2=O)N1 12323676 PMPZCYJXMBRTTG-LJQANCHMSA-N 450.498 4.271 0 40 JIAB COCc1nn2c3c(cnc2c1-c1ccc(OC)cc1)C(=O)C[C@@H](c1ccc(OC)c(OC)c1)C3 12408083 VEJRQYXOWXLGJO-SFHVURJKSA-N 473.529 4.481 0 40 JIAB O=C(CCCSc1ccc(S(=O)(=O)N2CCCC2)cn1)c1ccc(Br)cc1 12522564 ALFDVSFGTGRKNF-UHFFFAOYSA-N 469.426 4.384 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)C[C@H]3Sc4ccc(C(F)(F)F)cc4NC3=O)CC2)c(F)c1 12564790 XAAMMBNQTOLKGC-HXUWFJFHSA-N 495.498 4.199 0 40 JIAB C[C@H]1CCC[C@@H](C)N1C(=O)CSc1nc2sc3c(c2c(=O)n1C[C@@H]1CCCO1)CCCC3 12598739 AVMBLDLOZKYWKS-BBWFWOEESA-N 475.680 4.397 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1ccc(C)cc1 12605575 JRDQJNJWLMGWGE-UHFFFAOYSA-N 466.968 4.259 0 40 JIAB O=C(CSc1nnc(NCc2ccco2)s1)NCC1(c2ccc3c(c2)OCCO3)CCCC1 12734990 XKZAYJKDZLRQNH-UHFFFAOYSA-N 486.619 4.235 0 40 JIAB O=C(CSc1nnc(NC[C@@H]2CCCO2)s1)Nc1nc2ccc(Br)cc2s1 12796177 BECMQADKMCIPEH-JTQLQIEISA-N 486.442 4.232 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)C(C)(C)Oc1ccc(F)cc1 12825627 FQLWGAAKDGKSAH-UHFFFAOYSA-N 464.559 4.195 0 40 JIAB C[C@H](OC(=O)[C@@]12CCC(=O)N1c1ccccc1S2)C(=O)Nc1ccc(C(F)(F)F)cc1 12873346 VLVOSHAJUUBBDT-YUNKPMOVSA-N 450.438 4.205 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1ccc(N2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1 12898980 FOLJWMAWPITPCE-VWLOTQADSA-N 464.525 4.034 0 40 JIAB biogenic COc1ccccc1N(CC(=O)NC1CCCCC1)S(=O)(=O)c1cccc(C(F)(F)F)c1 12908369 RYSAUOGSUNYNOB-UHFFFAOYSA-N 470.513 4.358 0 40 JIAB O=C(COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1)N[C@@H](Cc1ccccc1)c1ccccc1 12948169 PLTUUIJQOPWPIL-IZZNHLLZSA-N 496.563 4.264 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1Br 12972805 FLHBKIMEIPFXGP-KRWDZBQOSA-N 468.369 4.145 0 40 JIAB CCOc1ccc(C(=O)N2CCC[C@@H](c3nc(-c4cc(OC)c(OC)c(OC)c4)no3)C2)cc1 13083963 AGFIWZUTSRKBOJ-QGZVFWFLSA-N 467.522 4.181 0 40 JIAB Cc1ccc(S(=O)(=O)NCCOC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 13150213 MVHBEECDDKVLDS-UHFFFAOYSA-N 452.557 4.407 0 40 JIAB COc1ccc(CCn2nnnc2[C@H](c2ccc(C)cc2)N2CCN(c3ccccc3)CC2)cc1OC 13505599 PLCFGCABNOFSDL-NDEPHWFRSA-N 498.631 4.153 0 40 JIAB O=C(Nc1ccccc1Br)C1CCN(S(=O)(=O)CCCc2ccccc2)CC1 13677302 PEWKQDJGRYQHED-UHFFFAOYSA-N 465.413 4.062 0 40 JIAB O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cc(Cl)ccc1O 13942003 ISCLTTJHUABLFO-UHFFFAOYSA-N 455.721 4.030 0 40 JIAB CC1(C)CC(=O)C(C(c2cc(Br)ccc2O)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 15222541 VSXWWWVNXNQLMD-UHFFFAOYSA-N 463.368 4.387 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cncc(Br)c1 15474242 GOIFTOBLQWBYSV-UHFFFAOYSA-N 450.642 4.227 0 40 JIAB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 16188288 OLEYGYMLAOGQEC-UHFFFAOYSA-N 471.284 4.280 0 40 JIAB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(F)cc2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1OC 17243488 NNXPFKUVVPZYFN-HSZRJFAPSA-N 486.507 4.424 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 18119394 PJBHTCSPLDSABY-UEQSERJNSA-N 485.927 4.110 0 40 JIAB COc1cc(CNC(=O)[C@H](NC(=O)c2cccs2)C(C)C)ccc1OCc1ccccc1 18161075 NMAOARJUDONNKK-HSZRJFAPSA-N 452.576 4.407 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1 19522941 CXPJJFMAQMDLNI-VWLOTQADSA-N 485.636 4.134 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C(C)=O)c2)cc1Cl 20006394 ISKYGKCMHXKZSK-JOCHJYFZSA-N 486.977 4.080 0 40 JIAB COc1ccc([C@H](C)NC(=O)CN(c2cccc(C)c2C)S(=O)(=O)c2ccccc2)cc1 20462335 NXKIXRQSZNNPAL-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB CCOC(=O)c1c(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)sc(C(=O)CC)c1C 20572825 IDILAXHNRVMQKY-UHFFFAOYSA-N 456.476 4.462 0 40 JIAB Cc1nc(CSc2ccc(C(=O)Nc3ccc(NC(=O)CN4CCOCC4)cc3)cc2)cs1 22416965 DTDWEVIPBZRSEQ-UHFFFAOYSA-N 482.631 4.267 0 40 JIAB COc1ccc(CN(C)C(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccccc2)cc1OC 22516758 FBHOLRHOCGCRCM-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CC(C)CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24147918 KLSJXKJWKOETDA-AREMUKBSSA-N 490.600 4.485 0 40 JIAB CCc1nc(SCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)nc(N)c1-c1ccc(Cl)cc1 25459643 DUFYWRFNLLWUMK-UHFFFAOYSA-N 469.998 4.481 0 40 JIAB CCCCSc1nnc(NC(=O)CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 27913588 JRDWRDPRLYWEIV-UHFFFAOYSA-N 468.048 4.151 0 40 JIAB COc1ccccc1-n1c(COc2ccccc2)nnc1SCC(=O)NC1CCCCC1 28047355 HQPLJONBSPUPRZ-UHFFFAOYSA-N 452.580 4.396 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1c(=O)nc(-c2ccco2)c2nc(N3CCCC3)sc21 32615494 XXRUEBSRVRPOPH-UHFFFAOYSA-N 485.953 4.014 0 40 JIAB CCCc1ccc(NC(=O)Cn2c(CN3CCOCC3)nc3sc4c(c3c2=O)CC[C@H](C)C4)cc1 32858379 VMNTVUDHIBFDKY-SFHVURJKSA-N 494.661 4.006 0 40 JIAB C[C@@H](CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2n1C(F)F 32863760 KDLXQMAOXZPKKN-KRWDZBQOSA-N 490.576 4.068 0 40 JIAB C[C@H]1Cc2cc(C(=O)Nc3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)ccc2N1S(C)(=O)=O 32933122 UHKDUAAZGZSNLM-AWEZNQCLSA-N 464.522 4.332 0 40 JIAB C[C@@H](Nc1ccc2c(c1)OCCCO2)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 33040062 VPVBZGCULPSCRL-OAHLLOKOSA-N 465.472 4.142 0 40 JIAB COC(=O)c1ccccc1NC(=O)Nc1cccc(OCc2cc(=O)n3cc(Cl)ccc3n2)c1 33068264 GEXAUOWCFPEGSA-UHFFFAOYSA-N 478.892 4.358 0 40 JIAB O=C(c1ccccc1)[C@H]1[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN2[C@]12C(=O)Nc1ccc(Cl)cc12 35190336 QUGCUCOKYHBCCE-KWVNBMDYSA-N 483.955 4.355 0 40 JIAB COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 35833249 OOZOGBIQRDAUKA-UHFFFAOYSA-N 491.375 4.031 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 44850408 ITHMMKOYINWMLY-HXUWFJFHSA-N 469.003 4.027 0 40 JIAB CCN(CC)Cc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(C)c3)CC2)cc1 44883986 UDDAEJWZJGUJPO-UHFFFAOYSA-N 457.640 4.017 0 40 JIAB CCCCN(c1ccc(N2CCOCC2)cc1)S(=O)(=O)c1ccccc1Br 48303470 ACSXDXYYXLJXIN-UHFFFAOYSA-N 453.402 4.281 0 40 JIAB C[C@H](CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)[C@H]1C[C@@H]1c1ccccc1 51212502 JSVNNLRZCJAYTQ-HBGVWJBISA-N 497.437 4.037 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2CCN(c3ccccc3)CC2)c2c[nH]c3ccccc23)cc1 57270700 FEYWVOVBKFJWGG-SANMLTNESA-N 468.601 4.247 0 40 JIAB O=C(Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sccc21)Nc1ccc(Cl)cc1F 67218069 KTIRXBZOTALFRA-UHFFFAOYSA-N 464.305 4.299 0 40 JIAB COc1cc(OC)c(NC(=O)Cn2c(=O)n(-c3cc(C)cc(C)c3)c(=O)c3sccc32)cc1Cl 67218208 LISDFYNFBRZYOW-UHFFFAOYSA-N 499.976 4.140 0 40 JIAB COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3sccc32)cc1Cl 67673508 SYXHZCKJFYNJJA-UHFFFAOYSA-N 490.368 4.227 0 40 JIAB O=C(O)c1ccc(/C=C2\SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 106737659 HXNMYYFWBOMUSY-DHDCSXOGSA-N 465.268 4.226 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@H]1c1ccccc1 107747028 RIILFPPBQDAJTH-CVGPFBNFSA-N 490.968 4.322 0 40 JIAB CC[C@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CCc1ccc(OC)c(OC)c1 222611797 RTFWRRSYZUKTMN-REWPJTCUSA-N 454.611 4.401 0 40 JIAB S=C1N[C@@H](c2ccccn2)[C@H](c2cccn2-c2cccc(Cl)c2)N1CCCN1CCOCC1 223175450 NLXGNMANLDSNGV-ZEQRLZLVSA-N 482.053 4.221 0 40 JIAB CCCSc1nnc(NC(=O)[C@@H](CC)N(c2ccc(C)c(Cl)c2)S(C)(=O)=O)s1 223229100 WIWWOCSXAFCENI-CQSZACIVSA-N 463.050 4.185 0 40 JIAB C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1)c1ccc2c(c1)CCC2 223242841 DJWCPQWVTYSOQZ-HTAPYJJXSA-N 461.027 4.248 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 223594503 BNLVLNFESOFQKD-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 223710759 IZACFVSWYADYAC-UHFFFAOYSA-N 493.069 4.375 0 40 JIAB CC(C)c1ccccc1OCCNC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O 223765091 MMYKYPODYAAPFN-UHFFFAOYSA-N 496.629 4.350 0 40 JIAB COc1ccc(N(CC(=O)NCCSC2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl 223767531 GPWJEYYGMSGUQC-UHFFFAOYSA-N 483.055 4.336 0 40 JIAB CSc1ccc(S(=O)(=O)NCCOc2cccc(C)c2C)cc1C(=O)N1CCCCCC1 223941012 KZRGLQUWZNLMTN-UHFFFAOYSA-N 476.664 4.399 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1 224333402 ABNVHZHRTZBHLB-LJQANCHMSA-N 452.576 4.461 0 40 JIAB C[C@H](CC(C)(C)c1ccccc1)NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 224813130 IRKVSAKAQPLFMR-CQSZACIVSA-N 479.027 4.479 0 40 JIAB CCc1cccc(C)c1N(Cc1ccc(C(=O)NCCOc2ccc(OC)cc2)cc1)S(C)(=O)=O 224845415 NULVWJQWMKSOGB-UHFFFAOYSA-N 496.629 4.341 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc(OC(F)(F)F)cc2)S(C)(=O)=O)cc1 224889582 ZUWNKCMJMPPPJR-SFHVURJKSA-N 460.474 4.167 0 40 JIAB CC[C@H](NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1)c1ccc(C)c(C)c1 225032309 TZRZJVUUQZFNOL-KRWDZBQOSA-N 465.000 4.490 0 40 JIAB CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1cc(C)c(Cl)c(C)c1 225462713 LYCQRAGFZFRPLF-OAHLLOKOSA-N 467.791 4.261 0 40 JIAB CCOc1ccc(N(CCCC(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 225819100 FVLJINBQCOPEOY-UHFFFAOYSA-N 474.608 4.097 0 40 JIAB C[C@@H]1CCCCN1c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccccc2)n1 225928380 RXVJBZZOQQJDNM-MRXNPFEDSA-N 451.625 4.283 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C)c2)Cc2ccccc2Cl)cc1 226030707 YLOHZKWURHFDHZ-UHFFFAOYSA-N 456.995 4.464 0 40 JIAB CCOc1ccc(N(CC(=O)N(C)c2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 226059796 LEZVRQDLVVIQLY-UHFFFAOYSA-N 468.575 4.261 0 40 JIAB Cc1ccc(C2(C(=O)N3CCC[C@@]4(CC3)CN(Cc3ccccc3)C(=O)O4)CCOCC2)cc1 257213524 CHXVCWAPIPMELQ-HHHXNRCGSA-N 462.590 4.447 0 40 JIAB Cc1cc(O)cc(=O)n1CC(=O)N1CCC[C@@H]1c1cccc(Cc2ccc(C(F)(F)F)cc2)n1 257299655 RQZBCFUYFPGHEJ-JOCHJYFZSA-N 471.479 4.231 0 40 JIAB O=C1CO[C@@]2(CCN(C(=O)c3cccc(OCc4ccc(F)cc4)c3)C2)CN1Cc1ccccc1 257324640 WPORUOVNJOLUGK-MUUNZHRXSA-N 474.532 4.048 0 40 JIAB Cc1cccc(NC(=O)CCN2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2C[C@H]2CCCO2)c1 260851092 DOHAURCTBZIKIC-QGDZQMKYSA-N 489.645 4.372 0 40 JIAB CCN(CC)C(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl 408587502 DCRBIYAPHNNZKF-UHFFFAOYSA-N 464.893 4.407 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCc2ccc(Cl)cc2Cl)cc1Cl 408588928 DDSFNXILSZCLIB-LLVKDONJSA-N 465.786 4.029 0 40 JIAB COC(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(C)c2)cc1 408607109 MZVKOFFNBIBLDU-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB COc1cc(OC)cc(-c2nnc(S/C(=C\c3cc(Cl)c(O)c(OC)c3)C(=O)O)o2)c1 408632300 INEJSAJDSIDAEB-SOFYXZRVSA-N 464.883 4.339 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1ccccc1 408649819 LNRRWPYLXLYIGS-IRXDYDNUSA-N 457.313 4.185 0 40 JIAB CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)c(C)c2)CC1=O 408660870 LUFGAGJDFXIRBB-GIVPXCGWSA-N 490.556 4.032 0 40 JIAB O=C1c2ccccc2C(=O)N1c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 408722163 PTZPMSZVVLKTNV-UHFFFAOYSA-N 457.305 4.051 0 40 JIAB CCOc1ccc(C2=N/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=O)O2)cc1 409009193 ZCVYSLFTGGRPBY-QNGOZBTKSA-N 479.510 4.206 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 409128153 DDSFNPYOGWNASE-LJQANCHMSA-N 495.601 4.058 0 40 JIAB CCOC(=O)Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409225815 LOMZQYAEBWKHSI-KEBDBYFISA-N 481.505 4.019 0 40 JIAB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c12 520401102 LIZOARFYEJZBTB-UHFFFAOYSA-N 479.584 4.385 0 40 JIAB O=C(CCSCCC(=O)NCc1cccc2cccnc12)NCc1cccc2cccnc12 521729196 MIVCRKCZFMMFQS-UHFFFAOYSA-N 458.587 4.229 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3OC)Cc3nnnn3Cc3ccccc3)cc2c1 926019 PPBCXPVSNNFNDK-UHFFFAOYSA-N 494.599 4.336 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)cc2c1 927947 AHUHGYFJNBOWMC-UHFFFAOYSA-N 476.556 4.370 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccc(C)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 1373361 IQMPTQUNTLOPEE-UHFFFAOYSA-N 494.599 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc4c(c3)OCO4)c3nc4ccccc4nc23)cc1C 2402292 PRGBNZMAPSLKSP-UHFFFAOYSA-N 472.526 4.334 0 40 JIAB O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1nc2ccccc2s1 2459486 FTFOXUNHEKTZNN-UHFFFAOYSA-N 470.576 4.360 0 40 JIAB Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c2ccc(C)cc2)cc1 2640229 FEOMXKADQWYIOG-XMMPIXPASA-N 451.544 4.335 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)nc2ccccc21 3433206 FJRROBFKCUQHDJ-UHFFFAOYSA-N 488.569 4.095 0 40 JIAB CCc1nnc2sc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)c(C)c4)c3)nn12 4125355 WSBRLMBYIKALTJ-UHFFFAOYSA-N 450.593 4.467 0 40 JIAB Cc1cc(C)c2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 6301897 YRTLSKOISLUHMT-PXDATVDWSA-N 490.652 4.446 0 40 JIAB O=C(NC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1)C12CC3CC(CC(C3)C1)C2 8433131 IEFZNAFJOCPKRW-UHFFFAOYSA-N 451.558 4.445 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c(C)n1[C@@H](C)c1ccccc1 8727528 CMGBUYQFDVRKCA-XRHLQHRESA-N 457.530 4.127 0 40 JIAB O=C([C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1)N1CCOCC1 8762260 MLQQGPDFGPRXQL-DEOSSOPVSA-N 471.582 4.137 0 40 JIAB Cc1c(C)c2c(OCC(=O)Nc3ccc(CCO)cc3)cc3c(c2oc1=O)CCC(C)(C)O3 8791408 YFHLACAPZOTDLD-UHFFFAOYSA-N 451.519 4.066 0 40 JIAB biogenic COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCC(C)C)c(OC)c1 8845317 BOHDRXIPQDLTNC-DEOSSOPVSA-N 451.523 4.017 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CSc1ccc(Cl)nn1 9050995 DSKSNCYHCXGQIW-UHFFFAOYSA-N 458.927 4.130 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCN(c2ccccn2)CC1 9236290 DDPSOUWOASKAJL-UHFFFAOYSA-N 468.586 4.042 0 40 JIAB Cc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2ccc(C)cc2Br)cc1 9237334 AOMFLSKTNQVNDS-QZTJIDSGSA-N 458.385 4.364 0 40 JIAB Cc1nc(NC(=O)[C@H](C)Sc2nnc([C@@H](C)NC(=O)c3ccc(Cl)cc3)n2C)sc1C 9289768 YVLCRRDEQQFBMP-YPMHNXCESA-N 479.031 4.152 0 40 JIAB COc1ccc(N2C[C@H](C(=O)Nc3ccccc3C(=O)N[C@@H](C)c3ccccc3)CC2=O)cc1 9329245 YHQXLYXFMADABQ-AZUAARDMSA-N 457.530 4.178 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1 9464700 NESBCHODLZFERC-UHFFFAOYSA-N 454.885 4.492 0 40 JIAB COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(Cc3ccc4ccccc4n3)C2=O)cc1 9470802 OLSBLEWWSOHXCJ-UHFFFAOYSA-N 453.498 4.248 0 40 JIAB Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc3c(c2=O)S[C@@H](C)C3)cc1 9560153 AEQCHEWSRYOMPM-HNNXBMFYSA-N 481.599 4.080 0 40 JIAB CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2c1CC[C@@H](C)C2 9599740 CQTTXYKPIXWMER-MRXNPFEDSA-N 489.663 4.050 0 40 JIAB CCn1c(S[C@H](C(=O)NC2CC2)c2ccccc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 9669431 RRFMOBZXOYIOBC-QHCPKHFHSA-N 498.674 4.343 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCCCn1c(=O)[nH]c2ccccc21 9766736 YDUFFXDGZSZHCJ-GOSISDBHSA-N 496.416 4.121 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)c1 9783069 WLQWPOKVTIKESS-UHFFFAOYSA-N 486.421 4.113 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cc(Cl)ccc2Cl)C1 9974765 VJIFYFZPMOUAJX-AWEZNQCLSA-N 457.379 4.350 0 40 JIAB CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 10027652 FQUJLXKTQPOCRX-JOCHJYFZSA-N 467.520 4.343 0 40 JIAB CC(C)C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1nc2ccccc2[nH]1 10958549 DEMSHTVOSGIENR-QFIPXVFZSA-N 472.586 4.006 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)cc1 12140560 IOBTVLMYPXFXDW-UHFFFAOYSA-N 465.600 4.431 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@]3(SCC(=O)N3c3ccc(F)cc3)c3cccc(C)c32)cc1 12360985 KQUXKYDVPGGICZ-HHHXNRCGSA-N 489.572 4.038 0 40 JIAB O=C(Nc1ccc(Cl)cc1Cl)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 12608102 TUIOAODIMYQJOL-UHFFFAOYSA-N 498.432 4.257 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nc3nn(-c4ccccc4)c(=O)c-3c3n2CCCCC3)cc1 12624869 CEQVQTAICAESBR-UHFFFAOYSA-N 487.585 4.194 0 40 JIAB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4cc(C)on4)c3N2)cc1OC 12847856 OVBUTUCHJIXFNZ-CJNGLKHVSA-N 451.405 4.109 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](c3ccccc3)C2)cc1 13084534 KGIRRERJRBPURH-HSZRJFAPSA-N 484.643 4.076 0 40 JIAB Cc1ccc(-c2cc(NC(=O)COC(=O)[C@H](C)NC(=O)c3ccccc3)n(-c3ccccc3)n2)cc1 13098156 ZLUPZLHUQQBHKD-FQEVSTJZSA-N 482.540 4.148 0 40 JIAB O=C(N/C(=C\c1ccco1)C(=O)N1CCC(O)(c2ccc(Br)cc2)CC1)c1ccccc1 13388227 MIWWQYLVDOFQCA-XLNRJJMWSA-N 495.373 4.323 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500389 NSJHHWSMYYDMSI-GMAHTHKFSA-N 466.630 4.346 0 40 JIAB COc1ccccc1CN(CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)Cc1cccs1 14020660 JWYINDGJEKYHNP-UHFFFAOYSA-N 499.658 4.182 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3ccc(CN4CCCC4)cc3)cc2)cc1 14094315 NOMYVWMAUZBNEL-UHFFFAOYSA-N 465.575 4.344 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1 15611019 WVNCLZWEGIANQF-AREMUKBSSA-N 489.597 4.410 0 40 JIAB O=C(NC1CCCCCC1)c1sccc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 16843430 ZQIBDIZNBBDAKA-UHFFFAOYSA-N 482.071 4.365 0 40 JIAB Cc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCCN2CCOCC2)cc1 19882113 JAPYPDXVFUFKSX-JOCHJYFZSA-N 452.938 4.022 0 40 JIAB COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1 20141040 AUQKHLSKLSGWTK-VWLOTQADSA-N 497.628 4.251 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 20455326 AUZCJSLQZWATHD-XMMPIXPASA-N 468.575 4.167 0 40 JIAB Cn1c(CN2CCN(C(=O)C3CCCCC3)CC2)nc2cc(NC(=O)Nc3ccccc3)ccc21 20621958 DKNDUEUDSLVCAC-UHFFFAOYSA-N 474.609 4.442 0 40 JIAB COC(=O)c1cccc(NC(=O)N2CCc3nc[nH]c3[C@@H]2c2ccc(Br)cc2F)c1 20728404 HBQAMTVVDXHUAS-IBGZPJMESA-N 473.302 4.278 0 40 JIAB C[C@@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 22539532 SMWCKRKBJLRURU-ZHRRBRCNSA-N 460.958 4.246 0 40 JIAB C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)OCc1csc(Nc3ccccc3)n1)C2=O 23845340 MXCPYUWKXWQQKM-CMJOXMDJSA-N 456.568 4.067 0 40 JIAB CSCC[C@@H](NC(=O)N1CC(O)=Nc2ccccc21)C(=O)N[C@@H]1CCCc2ccccc21 25077301 WSWQDKFWYCMBQA-UYAOXDASSA-N 452.580 4.120 0 40 JIAB O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(I)cc1 26124098 BCYZMVXAVLGVOA-UHFFFAOYSA-N 458.234 4.417 0 40 JIAB COc1ccc(C(=O)N(C)c2nc3ccccc3s2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 26958192 KZIQZLWTYFLBSP-HZPDHXFCSA-N 473.620 4.248 0 40 JIAB CC1(C)[C@@H](C(=O)Nc2nnc(S(=O)(=O)Cc3ccc(F)cc3)s2)[C@@H]1C=C(Cl)Cl 27740091 XQGZSOQFYNEUNC-WCQYABFASA-N 464.371 4.181 0 40 JIAB O=C(NCCc1ccccc1)c1noc(C(=O)NCCc2ccccc2)c1-c1ccccc1F 27755345 DKHOCLVVYYWLFC-UHFFFAOYSA-N 457.505 4.426 0 40 JIAB O=C(c1ccc(-n2cncn2)cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 28813936 PIAOWFRXLHCSPK-UHFFFAOYSA-N 459.500 4.093 0 40 JIAB Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccco1 32753580 NZEJIQASCIVSPR-UHFFFAOYSA-N 457.368 4.087 0 40 JIAB C[C@H](Sc1nnnn1-c1ccc(OC(F)(F)F)cc1)C(=O)Nc1nc2ccccc2s1 32931617 XWVDJAFTWCBAQH-JTQLQIEISA-N 466.470 4.290 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(N4CCN(C(=O)Nc5ccc(F)c(Cl)c5)CC4)nc3s2)c1 32996169 LAOBVSARQHMVCC-UHFFFAOYSA-N 498.971 4.273 0 40 JIAB CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)c1sc2ccccc2c1Cl 32999604 YTXHXAOGOYSAKJ-UHFFFAOYSA-N 457.939 4.471 0 40 JIAB COC(=O)c1ccc(CN2C(=O)S/C(=C\c3cc(Br)cc(Cl)c3O)C2=O)o1 33744603 OAZGQLZHJLRHFF-ACAGNQJTSA-N 472.700 4.424 0 40 JIAB COc1ccccc1NC(=O)CSc1ncnc2nc(N3CCc4ccccc4C3)sc12 35533860 DIFYVBQCWYXVGO-UHFFFAOYSA-N 463.588 4.388 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4ccccc4Cl)cc3)CC2)cc1 57317199 VVOURJWVZCEBPY-UHFFFAOYSA-N 479.964 4.329 0 40 JIAB CC(C)c1cccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3sccc32)c1 57494065 BJQGYYXGCFOJIR-UHFFFAOYSA-N 453.589 4.291 0 40 JIAB Cc1ccc(NC(=O)NC[C@H]2CCCN(C(=O)c3cccc(NC(=O)NC(C)C)c3)C2)cc1 58332982 WXWZWFJLUYIWGD-LJQANCHMSA-N 451.571 4.199 0 40 JIAB COc1ccccc1CNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1 64985550 QKBXSGOBPZTFDV-VWLOTQADSA-N 494.613 4.265 0 40 JIAB O=C(Cn1cccc1-c1nc(-c2ccc(Br)cc2)no1)NCc1ccc(F)cc1 67207580 JECAEQNXJJGCKR-UHFFFAOYSA-N 455.287 4.423 0 40 JIAB COc1ccc(/N=c2\oc3ccc(Br)cc3cc2C(=O)NC[C@H]2CCCO2)c(OC)c1 67292288 FRUUEZWMBRFRLW-PIHGLKBESA-N 487.350 4.354 0 40 JIAB O=C(OCC(=O)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1)c1ccc[n+]([O-])c1 95946576 LWKQTBFKNREFQC-JQRKEUQZSA-N 467.525 4.300 0 40 JIAB COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@H](c4ccccc4)[C@H]3C2=O)cc1 100619295 GZCHQBUGYHLBKE-VPBXCIAMSA-N 452.510 4.079 0 40 JIAB CCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O 106743413 PXGVEPUDGCSDJE-BKUYFWCQSA-N 498.557 4.011 0 40 JIAB Cn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1F 108253013 DNUIHNZUKZMGMX-UHFFFAOYSA-N 451.321 4.027 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1Cl 216344360 ABUCFFMZXMVENR-UHFFFAOYSA-N 458.923 4.488 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCO2 222487934 JLLAGZPFVPBZBU-HSZRJFAPSA-N 478.976 4.387 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2C)c1 222788316 VQGSIJXWEYKJPR-UHFFFAOYSA-N 480.586 4.187 0 40 JIAB COc1ccc(CCNC(=O)[C@H](C)N(Cc2ccc(OC)cc2)C(=O)Cc2ccccc2)cc1 222989399 NHYHVGPNAODXAK-NRFANRHFSA-N 460.574 4.023 0 40 JIAB COc1ccc(CSCC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1 223062743 BPFHFRLAFQNHKS-GOSISDBHSA-N 458.624 4.269 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223363071 YZMZWNUFYFYPOI-XMMPIXPASA-N 450.966 4.495 0 40 JIAB CC[C@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223565191 KILXWDDXNYHHIZ-OAQYLSRUSA-N 478.973 4.372 0 40 JIAB CCc1ccc(N(Cc2ccc(C(=O)NCCOc3ccc(OC)cc3)cc2)S(C)(=O)=O)cc1 224749423 CEOYJHOIAYDPRH-UHFFFAOYSA-N 482.602 4.033 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc(Cl)cc1Cl 224923729 KUKNQKPQWCZOMC-UHFFFAOYSA-N 479.813 4.388 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)Nc1ccccc1Br 224952054 NXBMHUKKEBGCAE-UHFFFAOYSA-N 481.412 4.204 0 40 JIAB O=C(NCCc1ccccc1)[C@@H]1CN(C(=O)c2cc(-c3ccccc3)on2)c2ccccc2O1 225898120 QSIORXFKKQIHCL-VWLOTQADSA-N 453.498 4.108 0 40 JIAB Cc1ccccc1Oc1cncc([C@@H]2CCCN(C(=O)c3cccc(-c4cncnc4)n3)C2)n1 257222742 DUNIIJKPZJNMQY-LJQANCHMSA-N 452.518 4.449 0 40 JIAB CNc1cc([C@]2(C)CCCN(C(=O)c3ccc(OC)c(NCc4cccnc4)c3)C2)nc(C)n1 257343092 ZRLUQRBUUPTSJU-AREMUKBSSA-N 460.582 4.036 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)cc1 408561912 LNMXDXVZTPNJNY-UHFFFAOYSA-N 491.928 4.256 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2c(C)cccc2C)cc2cc(Br)ccc21 408572934 AQDOTVKOYMNGCU-HNNXBMFYSA-N 485.382 4.258 0 40 JIAB C[C@@H](CCc1ccccc1)NC(=O)CCc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 408583347 HQUYSGVOGIKAKD-QFIPXVFZSA-N 464.631 4.278 0 40 JIAB O=C(NCc1ccc(Cl)cc1Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1 408592370 KCHWMDXDQCSZAP-NRFANRHFSA-N 463.386 4.199 0 40 JIAB CCOc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Br)c(C)c2C)cc1 408665739 WUXFUCSEWOSSBN-UHFFFAOYSA-N 477.355 4.365 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NC1CCCCC1)c1cccc(Cl)c1Cl 409026805 YTXRROZSSTWBTL-UHFFFAOYSA-N 498.432 4.461 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 409141387 HUJAAERJSSGPAN-UCHNXLLDSA-N 489.597 4.216 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(Br)c1OCc1cccc(C)c1 409147731 VXWVOZKEJNKAEW-RQZCQDPDSA-N 492.347 4.466 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C1=O 409253550 ZOXMVTKERMABOY-KGENOOAVSA-N 491.931 4.459 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccc(OCC(=O)Nc5ccc(F)cc5)cc4)c(=O)n3c2cc1C 409391925 KIOUGRKHMXVRMT-QRVIBDJDSA-N 473.529 4.230 0 40 JIAB Cc1ccc(O[C@@H](C)C(=O)N2CCN(C(=O)Cn3ccc4ccc(Cl)cc43)CC2)c(C)c1 1126333794 LKSXCLKNJFZKIB-IBGZPJMESA-N 453.970 4.050 0 40 JIAB O=C(NCc1ccccc1)[C@H](c1ccc(O)cc1)N(C(=O)[C@H]1COc2ccccc2O1)C1CCCC1 898097 VFIDNEZIAUWNTO-SXOMAYOGSA-N 486.568 4.361 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCc4ccccc43)c(=O)[nH]c12 909544 WYELVQOXMZAHRD-VWLOTQADSA-N 466.520 4.163 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(C)c2)nc2ccc(I)cc2c1=O 2229564 HBHSFHLAAKUYFN-UHFFFAOYSA-N 479.343 4.060 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c4c(sc32)CCC4)cc1 2395534 XGMBZLCVLFJCMQ-UHFFFAOYSA-N 493.972 4.197 0 40 JIAB CN(C)c1ccc(C(=S)N2CCN(C(=S)Nc3ccc(Br)cc3)CC2)cc1 2697268 WQAYZBPWYIPDDB-UHFFFAOYSA-N 463.470 4.205 0 40 JIAB COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(C)cc2C)cc(OC)c1OC 2747237 OQRTZJANTUQROI-XMMPIXPASA-N 461.518 4.241 0 40 JIAB O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1F)N1CCc2ccccc21 3295518 FYLFYWJBBBGLAM-UHFFFAOYSA-N 458.942 4.259 0 40 JIAB CCCCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nc2cc(S(N)(=O)=O)ccc21 6152883 CYVVZPPXNNOMJO-UHFFFAOYSA-N 497.042 4.185 0 40 JIAB CCCCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCC3)nnc1-c1ccccc1 6481690 NKSCQKOLUNJOGR-UHFFFAOYSA-N 455.609 4.125 0 40 JIAB Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1C 8725958 XDXJQYNXMDBGQS-UHFFFAOYSA-N 467.566 4.206 0 40 JIAB COCCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2cccc(OC)c2)[nH]c2ccccc12 9095183 ONUNZHXAQNKRMJ-HHHXNRCGSA-N 469.541 4.151 0 40 JIAB Cc1cc(C)c(NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c(Cl)c1 9125083 RWHVMTOHWFFZRO-UHFFFAOYSA-N 478.998 4.317 0 40 JIAB O=C(COC(=O)COc1ccc(Cl)cc1Br)NC12CC3CC(CC(C3)C1)C2 9223867 RTHLGBLJOSSLIF-UHFFFAOYSA-N 456.764 4.110 0 40 JIAB Cc1c(Cl)cccc1N1C[C@H](C(=O)Nc2ccccc2C(=O)NCc2ccco2)CC1=O 9236387 SVOATNNRCXMBHU-MRXNPFEDSA-N 451.910 4.163 0 40 JIAB COc1ccc([C@H](CNC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)c2c[nH]c3ccccc23)cc1 9256386 KSOGVWPHZOQANP-QFIPXVFZSA-N 488.588 4.022 0 40 JIAB CN1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12 9270466 CTVYBNKIXGJGPS-GOSISDBHSA-N 456.340 4.143 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(NC(=O)c3cccc(Br)c3)s2)cc1 9364613 LENZOQKSJSQJGU-UHFFFAOYSA-N 479.381 4.292 0 40 JIAB O=S(=O)(c1cc(Br)ccc1Br)N1CCc2[nH]c3ccccc3c2C1 9455833 FYRHVEFJNAQADP-UHFFFAOYSA-N 470.186 4.440 0 40 JIAB CC1=C(C(=O)Nc2ccccc2C)[C@H](c2cccs2)n2c(s/c(=C/c3ccc(C)o3)c2=O)=N1 9494233 HZLFQNUFHKXDDS-IMEWXKHHSA-N 475.595 4.145 0 40 JIAB COc1ccc([C@H](CNC(=O)CSc2nnc(C)n2-c2ccccc2)N2CCCCC2)cc1 9516746 JKYCSYAVZKXCPL-QHCPKHFHSA-N 465.623 4.020 0 40 JIAB CCOC(=O)c1c(NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)sc2c1CCCC2 9562782 MMPORVHPWIDIGF-UHFFFAOYSA-N 481.665 4.171 0 40 JIAB COc1cc(Cl)ccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OC(F)F)c(OC)c1 9579706 NRVUEGJGFGNKIS-SFHVURJKSA-N 483.924 4.390 0 40 JIAB CN(C)c1ccc(C(F)(F)F)cc1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1 9616719 UGJBWKHVDKWKOY-UHFFFAOYSA-N 466.441 4.281 0 40 JIAB COc1cccc(C(=O)Nc2nc(-c3nnn(-c4ccc(OC)c(Cl)c4)c3C)ns2)c1 9639029 QYIAUUZLLPSDDU-UHFFFAOYSA-N 456.915 4.017 0 40 JIAB CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 9646518 DTOWXTVVMFORNE-UHFFFAOYSA-N 469.512 4.044 0 40 JIAB CCOc1ccc(N2CCn3c(SCC(=O)N4CCC(Cc5ccccc5)CC4)nnc32)cc1 9651525 QKOUBCDOEYYFBV-UHFFFAOYSA-N 477.634 4.402 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N(C)Cc3ccccc3)cc2)cc1Cl 9667899 WYGRAMSKEZKPHX-UHFFFAOYSA-N 474.966 4.187 0 40 JIAB COc1cc2c(cc1NC(=O)c1cc(Cl)c(OCC(N)=O)c(OC)c1)oc1ccccc12 9677324 UXQHMOSNFJBCDB-UHFFFAOYSA-N 454.866 4.373 0 40 JIAB Cc1cccc(N2CCN(C(=O)CSc3nnc(-c4ccccc4F)n3C3CC3)CC2)c1C 9788782 WDAOFKRRYZMELY-UHFFFAOYSA-N 465.598 4.477 0 40 JIAB C[C@H](NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 9790814 MYNHYTGEVVPEGI-NSHDSACASA-N 457.865 4.184 0 40 JIAB CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2C)c(=O)n3Cc2cc(C)ccc2C)C1 9830593 SZICGSOJZNPXOC-UHFFFAOYSA-N 473.598 4.092 0 40 JIAB CCc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(OC)c(OC)c1 9855826 LWCQJCYMLPCLRJ-UHFFFAOYSA-N 470.525 4.451 0 40 JIAB COc1cc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c(OC)cc1Cl 10336917 WIRMJSQEGZXFLF-UHFFFAOYSA-N 454.976 4.059 0 40 JIAB CNC(=O)NC(=O)CSc1nnc(-c2ccccc2Cl)n1-c1cccc(C(F)(F)F)c1 11022211 UODBCOWPCHVAAU-UHFFFAOYSA-N 469.876 4.154 0 40 JIAB O=C(COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)NCCc1ccc2c(c1)OCCO2 11402948 BLHDJBORJPONCN-XSFVSMFZSA-N 467.518 4.101 0 40 JIAB CCOc1ccc(NC(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)cc1 11758552 HVTNBSWVCIRQCB-UHFFFAOYSA-N 454.943 4.053 0 40 JIAB O=C(CSc1nnc2ccc3ccccc3n12)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 11907673 IYKKVZCEHULIJA-UHFFFAOYSA-N 495.630 4.178 0 40 JIAB COc1cc(NC(=O)C2CC2)ccc1OCCCOc1ccc(NC(=O)C2CC2)cc1OC 12419327 YAPFDTSMVMVAPO-UHFFFAOYSA-N 454.523 4.249 0 40 JIAB CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NS(=O)(=O)C1=Cc2ccccc2CC1 12536232 HENYYGQLHBZAKX-UHFFFAOYSA-N 477.652 4.268 0 40 JIAB CCSc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3)CC2)s1 12569327 SXCMJSKDJXUUMH-UHFFFAOYSA-N 488.660 4.011 0 40 JIAB O=C(C[C@H]1C(=O)N(Cc2ccccc2)C(=S)N1NC(=O)c1ccc(Cl)cc1)Nc1ccccc1 12629063 ZKEIWDNJRGIFHN-NRFANRHFSA-N 492.988 4.012 0 40 JIAB Cc1cccc(CN2CCN(C(=O)CSc3nnc(-c4cccc(Br)c4)o3)CC2)c1 12738606 WOTRFMNBBNCSKW-UHFFFAOYSA-N 487.423 4.244 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)nc2ccccc2c1=O 12745616 ABMREHHZQGWIJY-UHFFFAOYSA-N 491.617 4.356 0 40 JIAB O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCN(C(=O)c2ccc(F)cc2F)CC1 12794351 TUKMBVIJUIOSMF-UHFFFAOYSA-N 455.549 4.119 0 40 JIAB COc1ccc(CNC(=O)c2cnn3c2N[C@H](c2ccccc2OC)C[C@@H]3C(F)(F)F)cc1 12849288 HQOMIMZMWASFSP-AZUAARDMSA-N 460.456 4.491 0 40 JIAB C[C@H](Sc1ccccc1C(=O)OCC(=O)C(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2 12906401 OQDNYRUILUGRJW-HNNXBMFYSA-N 457.548 4.349 0 40 JIAB O=C(Nc1c(F)cccc1F)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1 13682969 XAYIMCFUJBGZNJ-ZDUSSCGKSA-N 463.333 4.452 0 40 JIAB CC(C)(C)c1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(Cl)cc3Cl)CC2=O)cc1 13856739 XUCAPFJCECBFGR-OAHLLOKOSA-N 491.371 4.210 0 40 JIAB O=C(CNC(=O)c1ccc2c(c1)OCO2)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 14228814 NMMXOWRDGBJMJO-IBGZPJMESA-N 475.932 4.228 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F 15004432 JIHXYAXHTRGPBF-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB COc1cc(/C=C2\NC(=O)N(Cc3ccccc3F)C2=O)cc(Br)c1OC(C)C 15012300 IBXIJEYLTTYSBO-MFOYZWKCSA-N 463.303 4.477 0 40 JIAB CCCCNS(=O)(=O)c1cccc2c(NC(=O)[C@H](C)NC(=O)OCc3ccccc3)cccc12 16638922 SKDOSOSAQDEEBV-SFHVURJKSA-N 483.590 4.172 0 40 JIAB CC[C@@H]1c2ccsc2CCN1C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1 16778945 GZAKNEGZEJHWCX-ZRGWGRIASA-N 483.055 4.349 0 40 JIAB CCOc1cc([C@H]2[C@@H]3C(=O)N(c4ccccc4F)C(=O)[C@H]3ON2C)ccc1OCc1ccccc1 18067650 HCHROLJAJNGXMU-SDHOMARFSA-N 476.504 4.280 0 40 JIAB CN(c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCC1)S(=O)(=O)c1ccccc1 19856956 DXNIQSVNDZAIRQ-UHFFFAOYSA-N 463.559 4.000 0 40 JIAB COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOC)C1c1ccc(-c2ccc(Cl)cc2)o1 19898717 KURGJBDHGKTATO-UHFFFAOYSA-N 489.952 4.214 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3ccc(OC)cc3)n(Cc3ccc(Cl)cc3)c(=O)c2n1 20981640 XXLKKEAGMBOFBO-UHFFFAOYSA-N 483.981 4.054 0 40 JIAB C[C@H](OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CCC2)C(=O)N1CCNC1=O 21601978 OFDKIVPJVVZINZ-DOMQTXCISA-N 455.514 4.209 0 40 JIAB COc1ccc(Cl)cc1N(CC(=O)NCc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 22431671 UIQXDLFNIOEIBW-UHFFFAOYSA-N 476.957 4.308 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N[C@@H](C)c2cc(C)c(C)cc2C)cc1Cl 22539417 JUKGITGVHCRJHO-IRXDYDNUSA-N 453.004 4.208 0 40 JIAB O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1ccccc1I 22715871 RKDXLLZSIDNWJR-UHFFFAOYSA-N 479.387 4.404 0 40 JIAB Cc1ccc(SCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613421 TWRXLIFCGOWZFF-UHFFFAOYSA-N 485.046 4.238 0 40 JIAB COc1ccc(CCC2CCN(C(=O)c3cc(S(N)(=O)=O)c(Cl)cc3Cl)CC2)cc1 24969193 ZRTXJRFEDIRFHB-UHFFFAOYSA-N 471.406 4.134 0 40 JIAB CC(C)(C)OC(=O)N1CCN(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)CC1 28929336 JBGPWYPPYKBIBR-QGZVFWFLSA-N 460.625 4.040 0 40 JIAB CC(C)(C)c1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)n(-c2ccccc2)n1 31712098 LRTCBKJZCIBOCZ-NDEPHWFRSA-N 485.588 4.064 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1OC 32894872 JLGQPIHJQVLRAE-PXDATVDWSA-N 493.512 4.311 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@H]1CCC(=O)N(c2ccc(OC)cc2)[C@H]1c1ccccc1 32894882 ONIVPOVMQFBALL-URXFXBBRSA-N 463.486 4.303 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](C)Sc1cc(C)c2cc(S(=O)(=O)N3CCOCC3)ccc2n1 33087719 UMOBAFJGOIZRNB-GOSISDBHSA-N 499.658 4.246 0 40 JIAB COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c2)cc1Cl 34870863 OAOOBFBMYZYZEU-HOTGVXAUSA-N 481.014 4.300 0 40 JIAB Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35633379 BIRDAOLMKXRIRL-NNMXDRDESA-N 462.399 4.498 0 40 JIAB O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)Nc1ccc(F)cc1F 36685825 LWZNKSBZJOQHBI-UHFFFAOYSA-N 481.528 4.427 0 40 JIAB Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 38755664 ZYSXIZYTLNVWSA-HSZRJFAPSA-N 474.692 4.019 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)cc1Cl 40399411 AELDYVMNZUOKQG-CQSZACIVSA-N 458.305 4.193 0 40 JIAB Cc1ccc(CN(c2ccc(C(=O)NCc3ccc(CN4CCCC4)cc3)cc2)S(C)(=O)=O)cc1 44857354 FOVLFKDXDHUMOP-UHFFFAOYSA-N 491.657 4.487 0 40 JIAB CCOc1ccc(NC(=O)CN[C@H](c2ccccc2)c2cccs2)cc1S(=O)(=O)N1CCCC1 57270714 VKBZFMIPVZTSBW-RUZDIDTESA-N 499.658 4.249 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@@H](C)N[C@H](C)c1ccccc1C 57318524 QEUITELISHKWHA-WOJBJXKFSA-N 455.599 4.307 0 40 JIAB CN(C(=O)Cn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2sccc21)c1cccc(Cl)c1 57491998 HWUAWZZIJXBSEE-UHFFFAOYSA-N 460.342 4.184 0 40 JIAB COc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1 58833762 DUTJQVDRCLBPOC-WLGHQHAYSA-N 456.592 4.389 0 40 JIAB COc1cc(/C=C/C(=O)NCCCC(=O)O)cc(Br)c1OCc1ccc(C)cc1 62715536 FTSDLILOPFGAGU-MDZDMXLPSA-N 462.340 4.339 0 40 JIAB COc1cc2c(cc1CNC(=O)Cn1cc(C(=O)C(C)(C)C)c3ccccc31)OCCCO2 64987081 NKORONDSWXCARD-UHFFFAOYSA-N 450.535 4.356 0 40 JIAB COc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C(C)C)cc5)cc4c3=O)CC2)c1 67262352 VSQMRSKIQNPSDA-UHFFFAOYSA-N 499.615 4.034 0 40 JIAB CCN(CC)CCn1c(NC(=O)[C@@H]2CCCN(C(=O)CCOc3ccccc3)C2)nc2ccccc21 68744404 NKQYKYYHAXSFNE-JOCHJYFZSA-N 491.636 4.024 0 40 JIAB Cc1cccc(N2CCN(C(=O)c3cn(-c4cc(-c5nc(C(C)(C)C)no5)ccn4)cn3)CC2)c1C 71768235 PWQRHXHELFUNIZ-UHFFFAOYSA-N 485.592 4.194 0 40 JIAB COc1cc([C@@H]2CC(=O)Nc3ncn(-c4ccc(C(F)(F)F)cc4)c32)c(OC)c2c1OCO2 78546808 CVJGOIFKWKOTQW-ZDUSSCGKSA-N 461.396 4.111 0 40 JIAB C[C@@H]1CN(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(SC(F)F)cc2)C[C@@H](C)O1 89930248 IELVOFWVYHFYSC-HUUCEWRRSA-N 491.589 4.372 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]3ON2c2ccccc2)ccc1O 102730638 JMFMTIDPAFEIIF-BHDDXSALSA-N 495.329 4.214 0 40 JIAB COc1ccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]3ON2c2ccccc2)c(OC)c1OC 102765916 PUYIJNAEWMWCFW-ZFGGDYGUSA-N 494.931 4.417 0 40 JIAB CC1(C)C[C@@H]2C[C@](C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(=O)c3ccc(F)cc3)c2)C1 103102577 QQDTZUXCYSNOPB-NLFFAJNJSA-N 473.566 4.455 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1 105843902 UAECEORPQGKUGR-OAQYLSRUSA-N 455.562 4.152 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2CCc2ccccc2)cc(OC)c1 206595829 XHQWGFGDYGNVGW-UHFFFAOYSA-N 481.599 4.449 0 40 JIAB COc1ccc(C(=O)OCC(=O)c2ccccc2)cc1NC(=O)c1sc2nc(C)ccc2c1N 215692627 PDCLOMOJYJBUTF-UHFFFAOYSA-N 475.526 4.488 0 40 JIAB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)cc1 222546734 SHCRFIODGUNMFM-GOEBONIOSA-N 471.406 4.280 0 40 JIAB CC[C@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(C)cc1)c1ccc(S(C)(=O)=O)cc1 223401342 WQEAIKYYWPKVGN-NRPPHEFGSA-N 466.559 4.030 0 40 JIAB COC(=O)c1ccccc1-n1cccc1[C@@H]1[C@H](c2ccccn2)NC(=S)N1Cc1cccnc1 223481278 LWTHQVVIMYAAID-BJKOFHAPSA-N 469.570 4.227 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 223691263 NYIUGQIXMUHTOG-JTQLQIEISA-N 483.468 4.386 0 40 JIAB COC(=O)CCCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc(C(=O)OC)cc2)o1 223744863 IGEZGEXIMNGPKQ-DHIUTWEWSA-N 479.558 4.054 0 40 JIAB CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1F 224611032 QLVQSJWBYSQMCD-VWLOTQADSA-N 478.564 4.379 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NC2CCCC2)cc1 224691792 POYZYQZWUXABGK-LJQANCHMSA-N 456.558 4.469 0 40 JIAB CS(=O)(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2cccn2-c2ccccc2)cc1 225401887 SURZQBLVUBOBEV-DNQXCXABSA-N 489.626 4.421 0 40 JIAB CCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NS(C)(=O)=O)c2)c1C 225477766 RRGLCRMPMMAZEH-DHIUTWEWSA-N 499.662 4.077 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)NCCSCc3c(F)cccc3Cl)C2)cc1 225518859 YLVPGNGLHMNNAY-QGZVFWFLSA-N 485.046 4.238 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OCC 225527514 BUPPDXNXTHSSJI-TZIWHRDSSA-N 474.623 4.071 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N(C)Cc2ccccc2F)cc1C 226052898 LVWOILZKYFBCEE-UHFFFAOYSA-N 484.593 4.035 0 40 JIAB COc1cccc(N(C)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(Cl)ccc2OC)c1 226067095 BKOJAHIRWBZTDC-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CC(C)Oc1cccc(N[C@H]2CC[C@@H](C(=O)N(CC(=O)O)Cc3cccc(F)c3F)CC[C@@H]2O)c1 257236246 HBIOEVAIIWRXOF-VSDWSMLSSA-N 490.547 4.197 0 40 JIAB O=C(CN1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1)Nc1ccc(Br)cc1 257338024 YVMPAOBSWOPAHX-FYYLOGMGSA-N 459.384 4.228 0 40 JIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3[C@@H](CC[C@]2(O)C1)[C@H]1CC[C@@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O 257348383 FDUDUOISJCKURU-ZUZHIBRWSA-N 478.626 4.185 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 408546788 VUYHPNOIQCCJFP-NKNHXGBFSA-N 456.652 4.225 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2Cl)CC1 408556987 FQBPXDQUYXZAIQ-UHFFFAOYSA-N 491.824 4.373 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3sc4c(c3c(=O)n2CC)CCCC4)cc1 408599789 KTVDJIOCJRTTST-UHFFFAOYSA-N 471.604 4.264 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1cccs1 408647493 JJHFPUMEWYYAPA-KFMSBCHRSA-N 477.369 4.326 0 40 JIAB CCCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(C(C)=O)c2)cc1 408661005 ALLHMNOKOZMVMR-UHFFFAOYSA-N 482.533 4.137 0 40 JIAB CCCCOC(=O)c1ccc(N2C[C@H](C(=O)OCC(=O)Nc3cc(Cl)ccc3C)CC2=O)cc1 408670285 XABRFROOGULBDB-GOSISDBHSA-N 486.952 4.140 0 40 JIAB COc1ccc(C(=O)Nc2cccc(Br)c2)cc1S(=O)(=O)NCc1ccccc1 408680427 YXAZRFXGTPZVGE-UHFFFAOYSA-N 475.364 4.189 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1ccc(I)cc1)c1cccc(Cl)c1 408695929 VGAXIHCCEKWSFF-UHFFFAOYSA-N 492.766 4.130 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2cc(C)cc(C)c2)cc1 408923284 BGSPETXYUNHSAJ-UHFFFAOYSA-N 495.620 4.295 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCSC2CCCCC2)c2ccccc2)cc1 409026709 VUQRXWVLGMDCKZ-UHFFFAOYSA-N 476.664 4.463 0 40 JIAB CCOc1cc(/C=C2/SC(=O)N(CCCOC)C2=O)c(Br)c(Br)c1O 409248332 PUZIGWWMHNARQZ-DHZHZOJOSA-N 495.189 4.389 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 409389606 HSASSQOALRNQKI-UHFFFAOYSA-N 470.978 4.095 0 40 JIAB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)c2c[nH]nc2-c2ccncc2)CC1 515428417 SLMPNTOYKPNOJT-OAHLLOKOSA-N 497.481 4.060 0 40 JIAB Cc1nccn1CCOc1ccc(CN2CCC[C@@](O)(COc3ccccc3F)CC2)cc1 585271868 DUMVPMVJARMFKP-SANMLTNESA-N 453.558 4.206 0 40 JIAB Cc1cc(O[C@H](C)c2ccccc2)ccc1NS(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 590265717 WCSUEWCMFQSMFE-GOSISDBHSA-N 474.604 4.186 0 40 JIAB Cc1cc(C)cc(C(=O)N2CCC[C@@H](C(=O)Nc3nc(-c4ccc5ccccc5n4)n[nH]3)C2)c1 590408020 OZCPQYCHKMBHAT-LJQANCHMSA-N 454.534 4.128 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ccc([C@]4(C)NC(=O)NC4=O)cc3)cc12 642178685 BZYWBCRGGYBHJQ-DEOSSOPVSA-N 493.976 4.415 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=S)Nc3ccccc3)cc2c1 875536 DTLDHRKHSKSOEE-UHFFFAOYSA-N 464.635 4.066 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](c3nc(=O)c4nnn(Cc5ccc(F)cc5)c4[nH]3)C2)cc1 1334603 PAERUYWSFNFFDF-LJQANCHMSA-N 488.567 4.019 0 40 JIAB O=c1[nH]c(CN(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc3ccccc3c2)nc2ccccc12 1360076 SDCUZLYJDPZBOR-UHFFFAOYSA-N 499.548 4.196 0 40 JIAB O=C1OC(c2ccc(Br)cc2)=N/C1=C\c1cccc(I)c1 2024795 CCCBOTQQYZULSC-ZROIWOOFSA-N 454.061 4.398 0 40 JIAB O=C(O)c1ccccc1NC(=O)c1cc2cc(Br)cc(Br)c2oc1=O 2288307 GMUADXZXJQXSBY-UHFFFAOYSA-N 467.069 4.269 0 40 JIAB CCc1ccc(NC(=S)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc(Cl)c2Cl)cc1 2340826 NDNUXXJXOZYSBU-KRWDZBQOSA-N 465.406 4.082 0 40 JIAB C[C@H]1CCc2c(sc3nc(COC(=O)c4cccc(I)c4)[nH]c(=O)c23)C1 3271594 CYKHONUFYOSPOL-JTQLQIEISA-N 480.327 4.071 0 40 JIAB COc1ccc(-n2c(COc3ccc(Cl)cc3)nnc2SCC(=O)N2CCCC2)cc1 3295742 DKCPIXCZVHHZPL-UHFFFAOYSA-N 458.971 4.223 0 40 JIAB CN1CCN(c2ccc(Cl)cc2NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1 4058058 FOBGDVXPHFMEST-UHFFFAOYSA-N 473.964 4.043 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1cccc(OC)c1)N(C(=O)c1cc[nH]n1)c1cccc(OC)c1 6529596 HHVCOJGENFOJEF-JOCHJYFZSA-N 450.539 4.120 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1 8591536 RSQGGTWTBMEFHC-QFIPXVFZSA-N 463.534 4.280 0 40 JIAB CC[C@H](C)c1ccc(-n2c(SCc3nc(N)nc(N)n3)nc3ccc(Cl)cc3c2=O)cc1 8709363 XZUZMWVQALMIDR-LBPRGKRZSA-N 467.986 4.194 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1 8903790 HTCXYIDRNHBMQF-UHFFFAOYSA-N 459.549 4.006 0 40 JIAB COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1OC 9124411 SRSUIBCVHBDNEH-XMMPIXPASA-N 451.523 4.160 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9124872 OXJPWDNVCMNQLX-IBGZPJMESA-N 471.513 4.461 0 40 JIAB Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCCC4)n2)cc1 9205896 MHHVPIQSTAQJOP-UHFFFAOYSA-N 488.569 4.257 0 40 JIAB COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 9261987 LRKQESZHGCYPMV-UHFFFAOYSA-N 480.377 4.043 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2[C@H]1c1ccc(O)c(OC)c1 9262411 RNWQQUYHJPNURM-RPWUZVMVSA-N 471.513 4.066 0 40 JIAB O=C(Nc1c2c(nn1-c1cccc(Cl)c1)C[S@](=O)C2)c1ccccc1I 9413575 CWJZPLCFAXQLDK-SANMLTNESA-N 497.745 4.145 0 40 JIAB Cc1ccc(Nc2nc(N)nc(CSc3nnc(COc4ccccc4Cl)n3C)n2)cc1 9469745 UTUJCVDTEOKMOU-UHFFFAOYSA-N 468.974 4.159 0 40 JIAB COc1ccc(C2=NN(C(=O)CN3C(=O)[C@@H](C)N(c4ccc(C)cc4)C3=O)[C@@H](c3ccco3)C2)cc1 9494617 PYQHZWBRXYLCHB-WZONZLPQSA-N 486.528 4.132 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)CNC(=O)c3ccc4noc(-c5ccccc5)c4c3)c2c1 9531443 ATPDQELSBSVRMO-UHFFFAOYSA-N 468.513 4.073 0 40 JIAB CC(=O)c1cccc(OCC(=O)NCCN2C(=O)S/C(=C\c3cccc(Cl)c3Cl)C2=O)c1 9633623 ULMSRWIURIUIPS-WQRHYEAKSA-N 493.368 4.428 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1cn(Cc3ccccc3)nc1-c1cccnc1)CC2 9669668 VGIXQDIZEWDGHM-UHFFFAOYSA-N 454.530 4.209 0 40 JIAB C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C(=O)N[C@@H](C)c1ccc(F)cc1 9702690 QPJXQNNROVAXIP-HOTGVXAUSA-N 466.509 4.177 0 40 JIAB CCCCc1ccc(NC(=O)CSc2nc(=O)n(CCN(CC)CC)c3c2CCC3)cc1 9745665 ZFDQRQUXQYCEEQ-UHFFFAOYSA-N 456.656 4.147 0 40 JIAB CNC(=O)c1cccc(NC(=O)CSCc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)c1 9882399 RCSUXXYQNIFJFB-UHFFFAOYSA-N 463.559 4.179 0 40 JIAB COc1ccc(CN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 9953427 MQXBRXYNVXXIOV-JOCHJYFZSA-N 477.648 4.121 0 40 JIAB CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)Cc1csc(-c2ccc(OC)c(OC)c2)n1 9983272 GQPHEISJOFZYBC-UHFFFAOYSA-N 498.992 4.308 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc2ccccc2c1=O 9987442 BUHOZRIKQFDNJO-UHFFFAOYSA-N 471.888 4.446 0 40 JIAB CC(=O)N1CCN(c2c(Cl)cccc2NC(=O)COc2cc(C)c(Cl)c(C)c2)CC1 10010516 DSFHXMIPGLSFHV-UHFFFAOYSA-N 450.366 4.296 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 10314354 AEAQLTZKAZBPBH-UHFFFAOYSA-N 451.548 4.188 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3ccccc3O2)c1 10445500 AOKKONQWJUIZCL-XMMPIXPASA-N 494.569 4.075 0 40 JIAB CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 10707318 XNYVDPKHWBLDRE-KRWDZBQOSA-N 453.608 4.051 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@H](C(=O)NCc2ccco2)c2ccccc2)cc1 12487572 IXEBIPUMHPWHRM-VWLOTQADSA-N 471.513 4.002 0 40 JIAB Cc1cc(N2CCN(C)CC2)ccc1NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1 12543378 XZENOYRWVZFWTH-SANMLTNESA-N 456.590 4.247 0 40 JIAB O=C(CCn1ccnn1)OCC(=O)N(Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1 12749290 PAGWUUZCHGHNDC-UHFFFAOYSA-N 481.965 4.222 0 40 JIAB Cc1nc(COc2ccc(F)cc2)sc1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 12783578 QUMSXUMFNUDVNA-UHFFFAOYSA-N 450.499 4.410 0 40 JIAB CN(CC(=O)Nc1ccccc1Br)C(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1 12797539 XAHPVPKRMKHLBG-UHFFFAOYSA-N 499.331 4.176 0 40 JIAB CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 12807312 RSEGFARCQCHBHH-UHFFFAOYSA-N 482.600 4.406 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CCCCN2C(=O)c2cccs2)cc1S(=O)(=O)N1CCCCCC1 12854307 FMOWZXVTOPTMBL-FQEVSTJZSA-N 489.663 4.255 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCC[C@@H]2C(=O)NCc2ccco2)sc(C)c1-c1ccccc1 12947791 PSIZYCLLXSIZOR-HXUWFJFHSA-N 495.601 4.213 0 40 JIAB O=C(NCC12CC3CC(CC(C3)C1)C2)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 13146109 YPRMTYNFYJJWEJ-UHFFFAOYSA-N 484.584 4.439 0 40 JIAB CC(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccccc1)C(=O)CCC(=O)Nc1ccccn1 13501357 LNGVVKRBMLGQQY-AREMUKBSSA-N 476.552 4.234 0 40 JIAB CC[C@H](C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)N(c1ccccc1)S(C)(=O)=O 13711497 KCHJRDXNYDTPCR-AREMUKBSSA-N 491.657 4.165 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)N(CC1=CCSC1)c1ccccc1 14085340 ZOMOJKMPAGEEEH-UHFFFAOYSA-N 488.451 4.334 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@]4(CCCCc5ccccc54)C3=O)[C@@H](c3ccco3)C2)cc1 14122643 KEMKPKDLVBDGPD-FUFSCUOVSA-N 496.567 4.439 0 40 JIAB COc1cc(OC)cc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)c1 14275226 JNGCOEUTLLCBGU-UHFFFAOYSA-N 490.173 4.061 0 40 JIAB O=C(NCCc1ccc(Br)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1 14419197 HQWVLBMIUQUZJZ-UHFFFAOYSA-N 471.423 4.345 0 40 JIAB CCCCc1c(-c2ccccc2)n(-c2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 15081242 QEKNXSREHIWTFV-UHFFFAOYSA-N 461.953 4.339 0 40 JIAB CC[C@@H](c1nnc(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)n1Cc1ccccc1)N(C)C 16097282 KRBBIEMSUNUKGF-KRWDZBQOSA-N 496.662 4.440 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3ccc(CCNS(C)(=O)=O)cc3)ccc2OC(F)F)cc1 16261438 XTAGGGXFYQXYKD-UHFFFAOYSA-N 490.528 4.308 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2coc3ccccc3c2=O)C1=O)c1ccc(Br)cc1 16525177 ZBNJZINXAKECMJ-NVMNQCDNSA-N 470.300 4.475 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)Cc2ccccc2)c2ccccc2O1)c1ccc(C)cc1 20483734 PEKUOGLMIJXUGC-WIOPSUGQSA-N 464.587 4.360 0 40 JIAB CCc1ccc(NC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3ccc(OC)cc3)c3ccccc32)cc1 20574184 CXOCQDBYDDFIEG-MHZLTWQESA-N 487.581 4.176 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)cc1 22232041 PVCRZVKSPPYRHQ-UHFFFAOYSA-N 472.994 4.310 0 40 JIAB CC(C)CCN(CC(=O)Nc1ccccc1OCC(F)(F)F)S(=O)(=O)c1cccs1 32903040 IIJAEMBTLBTLIJ-UHFFFAOYSA-N 464.531 4.365 0 40 JIAB O=C(/C=C/c1cccc(F)c1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F 32981932 DODCNQUXFMCENI-RMKNXTFCSA-N 472.460 4.203 0 40 JIAB O=C(c1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1)N1CCc2ccccc2C1 33252240 VMDUAIRPMZUWDO-UHFFFAOYSA-N 453.527 4.246 0 40 JIAB COc1cc(/C=C2/C(=O)N(c3ccc(C)cc3)C(=O)N=C2O)ccc1OCc1ccc(C(=O)O)o1 33731751 BAQQEAHGDNQVDS-WOJGMQOQSA-N 476.441 4.381 0 40 JIAB CCCCn1c(=O)c2sccc2n2c(SCC(=O)Nc3ccc(OCC)cc3)nnc12 35532014 HLYXYSXXMPBYGP-UHFFFAOYSA-N 457.581 4.035 0 40 JIAB CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCC[C@H](O)C2)ccc1C(=O)O 35644633 OBMAZJVHPAVADF-REWPJTCUSA-N 468.594 4.191 0 40 JIAB world O=C(Cc1csc(COc2ccc(Cl)cc2)n1)N[C@@H](C(=O)N1CCCC1)c1ccccc1 40146345 DBBFHBSHLHSILC-HSZRJFAPSA-N 469.994 4.398 0 40 JIAB Cc1nc2c(C(=O)Nc3ccc(F)cc3)nc(-c3ccc(F)cc3)cc2n1[C@@H]1CCS(=O)(=O)C1 41104907 MPGMVUQUCDNANK-LJQANCHMSA-N 482.512 4.297 0 40 JIAB Cc1ccc(C)c(OCc2nnc(S[C@H](C)C(=O)N[C@H]3CCN(Cc4ccccc4)C3)o2)c1 48361875 QFPVRUHNAQOFGW-CTNGQTDRSA-N 466.607 4.137 0 40 JIAB COc1ccc(CC(=O)Nc2ccc(Cn3cnc(C(=O)Nc4ccc(OC)cc4)c3)cc2)cc1 49422177 QROFJVGKIOSWSK-UHFFFAOYSA-N 470.529 4.382 0 40 JIAB C[C@@H](Oc1cccc(F)c1)C(=O)NCc1ccc(-c2ccnc3nc(C(F)(F)F)nn23)cc1 57775517 PSLRXCQHVIDKRT-CYBMUJFWSA-N 459.403 4.033 0 40 JIAB COc1cccc([C@@H](C)N(c2cnn(C)c2)S(=O)(=O)c2ccc(OC)c(Br)c2)c1 62569383 UHPNOTQNVGDEEC-CQSZACIVSA-N 480.384 4.156 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)nc1O 64774856 OWLABYNPVWHIMG-UHFFFAOYSA-N 457.943 4.204 0 40 JIAB O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccc2c(c1)CCCC2 89781099 NTAZLNOOWNEXSF-UHFFFAOYSA-N 455.576 4.170 0 40 JIAB CC(C)C[C@@H]1N[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 100164797 JEXSZTVPKBXZFV-YXMNTCDSSA-N 497.570 4.392 0 40 JIAB COc1cc2c(cc1OC)CN(Cc1coc(O)c(CN3C[C@]4(C)C[C@H]3CC(C)(C)C4)c1=O)CC2 100797003 KNCQWONQTIZHHT-LYZGTLIUSA-N 482.621 4.322 0 40 JIAB COc1ccccc1N1CCN(C(=O)CC2(CC(=O)Nc3ccc(F)cc3)CCCC2)CC1 199423048 MNXYGGFYIPMOLJ-UHFFFAOYSA-N 453.558 4.462 0 40 JIAB O=C(COC(=O)c1cccnc1SCC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1 215690754 LPIJNYJSUCKPNE-UHFFFAOYSA-N 453.347 4.143 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1nnc(SCc2ccccc2)s1 222570351 CVSCISHPHIWXNQ-GOSISDBHSA-N 492.648 4.022 0 40 JIAB CC[C@@H](NC(=O)/C(=C/c1ccco1)NC(=O)c1ccc(OC)c(OC)c1)c1ccc(OC)cc1 223096234 QQVWAVXFYYLJRU-NCJDQSJGSA-N 464.518 4.344 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)cc1C(C)C 223358796 CHSBRGOBXRRTND-QGZVFWFLSA-N 464.653 4.492 0 40 JIAB CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@@H](c1ccccc1)c1ccccc1C 223382480 OXURLEFSLSUEGQ-DQEYMECFSA-N 466.603 4.454 0 40 JIAB CCCc1ccc(OCCNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 223724230 CSXHXSGJCJYSRU-UHFFFAOYSA-N 484.593 4.477 0 40 JIAB Cc1ccc(C)c(N(CC(=O)NCCOc2cccc(C)c2C)S(=O)(=O)c2ccccc2)c1 223903134 OXMNSZMJLZIQBG-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223961311 SLCVFBIWGZWWDY-CQSZACIVSA-N 451.350 4.208 0 40 JIAB Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NCCOc3ccc(C(C)(C)C)cc3)CC2)c1 224350147 CIJUIRIVEMKHDP-UHFFFAOYSA-N 472.651 4.030 0 40 JIAB CC(C)NC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1 224734579 VQWQRDYEHATGDI-HNNXBMFYSA-N 467.791 4.423 0 40 JIAB CC[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224795963 CTYZXFUANJVKRA-OAQYLSRUSA-N 498.476 4.450 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1 225660296 FPANLKOIMRGOAQ-IZZNHLLZSA-N 498.612 4.277 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225793398 ZDBYQRRUJUVZGC-OAHLLOKOSA-N 458.502 4.138 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)Cc2ccc(F)cc2)cc1 226027297 CGXJCNZPNWGZOL-IBGZPJMESA-N 452.551 4.303 0 40 JIAB Cc1ccccc1CCN(CC(=O)O)C(=O)[C@H]1CC[C@H](O)[C@@H](Nc2cccc(OC(C)C)c2)CC1 257211684 BZYBEFWYNNZLTO-RZFJZAQRSA-N 482.621 4.270 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cc1sc(C)nc1C)[C@@H]2Cc1ccccc1 257260077 LBGDHUWIWZAERM-HNNBLKHNSA-N 451.636 4.304 0 40 JIAB COc1ccccc1Cc1ccc(C(=O)N2CCC(c3cccc(-c4cncn4C)n3)CC2)cn1 257286395 PLLIUNJBIZZSBK-UHFFFAOYSA-N 467.573 4.496 0 40 JIAB CC(C)(NC(=O)c1cccc(F)c1)C(=O)N1CCC[C@@H](c2nccnc2Oc2ccccc2)C1 257308333 TWJBBJQDFBFWFE-LJQANCHMSA-N 462.525 4.323 0 40 JIAB Cc1ccc(F)c(NC(=O)CN2CCC(c3cc(Nc4ccc(F)cn4)nc(C)n3)CC2)c1 257328071 XDZURRORDROCSO-UHFFFAOYSA-N 452.509 4.328 0 40 JIAB Cc1ccc(C(=O)N2CC[C@]3(CN(CCc4ccccc4)C(=O)O3)C2)cc1NCc1ccccn1 257329905 XLZCAUZRZRIUKQ-MUUNZHRXSA-N 470.573 4.282 0 40 JIAB COc1cccc(N(CC(=O)N[C@H](C)c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)c1 260743695 PUICBKMEWVRYSF-LJQANCHMSA-N 498.601 4.094 0 40 JIAB Cc1ccccc1[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)c1ccccc1 260905898 TVAPZZWGMSCORN-OFVILXPXSA-N 466.578 4.441 0 40 JIAB COc1ccc(OC)c(N(CC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(=O)(=O)c2ccccc2)c1 260945436 VBFIEWFVCGJQNO-LJQANCHMSA-N 494.613 4.265 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408578738 LUHVZAXYMMMGCF-GFCCVEGCSA-N 491.773 4.294 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1C 408627305 ZGJGRAGGWJYXBB-SFHVURJKSA-N 454.548 4.492 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2Cl)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 408649813 LNODESHWXVKZEE-ROUUACIJSA-N 487.339 4.193 0 40 JIAB CC[C@H](Oc1ccccc1OC)C(=O)Nc1ccccc1C(=O)NCCc1ccc(OC)c(OC)c1 408679080 IEQQCXYIAADTCI-QFIPXVFZSA-N 492.572 4.481 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCCc4ccccc4)CC3=O)cc2)c(C)c1 409167309 IDZIBLAXHPMVHV-HSZRJFAPSA-N 485.584 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(Cl)c3C)CC2)cc1Cl 409353415 KJDQMJBYXQVAIS-UHFFFAOYSA-N 457.379 4.350 0 40 JIAB Cc1cc(N(CC(=O)NCc2ccc(Cl)cc2Cl)S(C)(=O)=O)ccc1Br 409406089 AGYYCFZCYLEJFR-UHFFFAOYSA-N 480.211 4.147 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)N[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 501818155 ZHYKKLYZVSHHMN-IFMALSPDSA-N 460.509 4.398 0 40 JIAB COc1cc(CN2CCC[C@](O)(COc3cc(C)ccc3Cl)C2)ccc1OCCn1cccn1 585270059 BJEQRBASIBPGTJ-AREMUKBSSA-N 486.012 4.338 0 40 JIAB Cc1ccc(OCC2(O)CCN(Cc3ccc(OCCCN4CCCCC4=O)cc3)CC2)cc1 585279588 DHENBCWJSVUOLC-UHFFFAOYSA-N 466.622 4.182 0 40 JIAB Cc1cnn(CC(=O)N2CCN(C(C)C)CCCN(C(=O)CC(C)C)c3cc(Cl)ccc3C2)c1 643565736 LYDMPLJFLDYBAT-UHFFFAOYSA-N 488.076 4.367 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1cccc(Cl)c1)CC2 1549166569 GFYOHLZYHVMANI-QHCPKHFHSA-N 480.008 4.195 0 40 JIAB CCO[C@H]1C[C@@](CO)(NC(=O)c2cc(-c3ccccc3Cl)n(-c3ccccc3)n2)C1(C)C 1634209865 BLWOPTIGNTYVLN-DHLKQENFSA-N 453.970 4.489 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(OC(=O)c3ccccc3)cc2)NC(=S)N1 956309 KEQFIYJXOYAZSG-QHCPKHFHSA-N 458.539 4.442 0 40 JIAB O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccccc1Br 1031720 HORRHCQBVAPNIT-UHFFFAOYSA-N 457.305 4.229 0 40 JIAB COc1ccc(/C=C(\NC(=O)c2cccs2)C(=O)Nc2cccc(C(C)=O)c2)cc1OC 1154385 DVNFSTJDHQGNBB-UNOMPAQXSA-N 450.516 4.378 0 40 JIAB CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc3[nH]c(=O)[nH]c3c1)c1ccccc12 1320751 NTYFXMMPOSWIHG-UHFFFAOYSA-N 465.487 4.042 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1CCc1ccc(F)cc1 2160482 HNWQYSCMOQQDNP-RPLLCQBOSA-N 453.517 4.235 0 40 JIAB biogenic Cc1nnc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2cccc(Cl)c2)s1 2720897 NLYANQJEGQZICM-UHFFFAOYSA-N 482.978 4.411 0 40 JIAB CC(=O)Nc1sc2c(c1C(=O)OCC(=O)Nc1ccc(C)cc1Br)CCCC2 3345249 HGUVVTJBWAUAQT-UHFFFAOYSA-N 465.369 4.452 0 40 JIAB CC[C@H]1SC2=NC(C)=C(C(=O)OCCOC)[C@@H](c3ccc(OCc4ccccc4)cc3)N2C1=O 3636768 WWVQPVIMFRJAJY-FYYLOGMGSA-N 480.586 4.494 0 40 JIAB O[C@H]1CO[C@@H](c2ccccc2)O[C@H]1[C@H]1O[C@@H](c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]21 4726377 SRLUQJDMPIXUGC-BGHNGSFYSA-N 476.525 4.059 0 40 JIAB CCn1c(SCc2ccc(F)cc2)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 8654170 XSRHUBWIRFVXLQ-UHFFFAOYSA-N 490.626 4.306 0 40 JIAB C[C@@H](c1nnc(SCC(=O)NCc2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1 8746866 OFRFJUNHHBNZLE-SFHVURJKSA-N 453.587 4.362 0 40 JIAB CN1C(=O)N(C)C(=O)C2(Cc3cc(C(F)(F)F)ccc3N3CC[C@@H](c4ccccc4)C[C@H]32)C1=O 8773752 KPFUVDIMYHFGLQ-UZLBHIALSA-N 471.479 4.051 0 40 JIAB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1nnc(Cc2ccccc2)s1 8778421 QHKTXFGTSXEKCX-SKLOBRBISA-N 452.624 4.425 0 40 JIAB CCOc1ccc(-n2c(SCC(=O)NC(=O)NC)nnc2-c2ccc(C(C)(C)C)cc2)cc1 8824988 MEZHPOJBTBMJFN-UHFFFAOYSA-N 467.595 4.178 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3coc4c(C)c(C)ccc34)cc2)nc(C)n1 8845862 CQKPHKQOVZZOGR-UHFFFAOYSA-N 464.547 4.438 0 40 JIAB CCCOc1ccccc1C(=O)N(Cc1cccc(Br)c1)[C@@H]1CCS(=O)(=O)C1 8868676 STJBWFMNINUEMV-GOSISDBHSA-N 466.397 4.067 0 40 JIAB O=C([C@H](Sc1nc2sccc2c(=O)n1-c1ccccc1)c1ccccc1)N1CCOCC1 8944333 DTEHIEQOARSXCM-HXUWFJFHSA-N 463.584 4.139 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c(C)c1 8961504 QFSFBCMMNAYOSS-UHFFFAOYSA-N 465.531 4.445 0 40 JIAB CN(Cc1ccccc1NCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1 9125884 XDRFIDMWMUFPSS-UHFFFAOYSA-N 484.666 4.286 0 40 JIAB Cc1cc(C)cc(N(CCC(=O)NCc2cccnc2)S(=O)(=O)c2ccc(Cl)cc2)c1 9128445 LXMDYNMLPGUUOD-UHFFFAOYSA-N 457.983 4.254 0 40 JIAB COc1ccc(NC(=O)CCCOc2ccccc2)cc1NS(=O)(=O)c1ccc(F)cc1 9130242 ZTYMBFKGEDVHDD-UHFFFAOYSA-N 458.511 4.433 0 40 JIAB COc1cc(OC)c(OC)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 9234076 KFQSUMWFKDUFIL-UFWORHAWSA-N 476.938 4.349 0 40 JIAB O=C(COc1ccc(Cl)cc1)Nc1nnc(SCC(=O)Nc2ccccc2F)s1 9365820 JLFYHRYNGHLNAG-UHFFFAOYSA-N 452.920 4.079 0 40 JIAB COc1ccc(CCNC(=O)CN2C(=O)C[C@@H](c3ccco3)Sc3ccccc32)cc1OC 9414612 WKQOHBCZMRGDHE-QHCPKHFHSA-N 466.559 4.226 0 40 JIAB O=C(Nc1cccc(Cl)c1F)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F 9453453 FCRNVVDRGAAXCW-CQSZACIVSA-N 450.841 4.290 0 40 JIAB CC(=O)Oc1ccc2c(C)c(CC(=O)N3CCN(c4cc(C)c5ccccc5n4)CC3)c(=O)oc2c1C 9530681 SBTBEIUHUIUQKS-UHFFFAOYSA-N 499.567 4.083 0 40 JIAB CCCCCCn1nc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c2ccccc2c1=O 9562495 DFTRWZVDAFLQTO-UHFFFAOYSA-N 482.606 4.014 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(Cl)ccn3)ccc2N2CCCC2)cc1 9670150 MGWLYVARIZEQPS-UHFFFAOYSA-N 486.981 4.397 0 40 JIAB Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)Nc2ccccc2C)c1 9974088 FEQVBUPXHIAABW-GOTSBHOMSA-N 475.497 4.086 0 40 JIAB CCc1nnc2sc(-c3ccc(OC)c(NC(=O)c4ccc(Br)cc4)c3)nn12 10010214 OQUBBJAEQGTKMM-UHFFFAOYSA-N 458.341 4.439 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2ccc(F)cc2)cc1 10449312 HFWWRDWLHHCQJL-UHFFFAOYSA-N 454.523 4.009 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 10693161 UKPBPUNIESKOPH-UHFFFAOYSA-N 457.379 4.183 0 40 JIAB COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4ccc(C)cc4)o3)CC2=O)cc1Cl 12415247 RUIIJUQTAIRHIJ-CQSZACIVSA-N 472.954 4.291 0 40 JIAB C[C@@H](OC(=O)c1ccccc1OCCOc1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 12517333 QPKBMUMZRKFKMY-OAQYLSRUSA-N 490.556 4.165 0 40 JIAB COc1ccc(NC(=O)c2ccco2)cc1S(=O)(=O)Nc1ccc(Br)cc1 12536029 PHYAOBTUBHOBLN-UHFFFAOYSA-N 451.298 4.104 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3C[C@H](C)O[C@H](C)C3)nnc2-c2c[nH]c3ccccc23)c1 12549226 AQTCZYSZXUVVIL-HDICACEKSA-N 461.591 4.452 0 40 JIAB COc1cc(C(=O)NC[C@H](c2cccc(F)c2)N(C)C)cc(OC)c1OCc1ccccc1 12734983 PHMPUDYNNBPHMO-JOCHJYFZSA-N 452.526 4.455 0 40 JIAB COc1ccccc1[C@H](CNC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C)N1CCCC1 12768042 BXEJYXVZHDFCMA-GMAHTHKFSA-N 458.002 4.056 0 40 JIAB CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1 12791282 CTHOODUSIOZQJK-UHFFFAOYSA-N 452.374 4.050 0 40 JIAB Cc1ccc(NC(=O)c2cncc(Br)c2)cc1S(=O)(=O)Nc1ccc(F)cc1 12791979 MKDSTHXFMKUXGE-UHFFFAOYSA-N 464.316 4.345 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccco4)nn32)cc1 12879444 NKXDZCGZJVDBKB-QFIPXVFZSA-N 457.490 4.483 0 40 JIAB CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 12911095 CBOKTVXPIKPVNQ-UHFFFAOYSA-N 466.340 4.082 0 40 JIAB O=C(COc1cccc(-c2nnc3n2CCCCC3)c1)Nc1ccccc1I 12996735 DACXJCZZHZKUDU-UHFFFAOYSA-N 488.329 4.294 0 40 JIAB CCN(Cc1ccc(OCc2ccccc2)cc1)C(=O)CCN1C(=O)Cc2ccccc2C1=O 13073026 BLDVLVQKEMFWGP-UHFFFAOYSA-N 456.542 4.229 0 40 JIAB Cc1cc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)c(C)n1Cc1ccc(F)cc1 14128976 FETLCFPWLKFSNR-RUZDIDTESA-N 465.550 4.320 0 40 JIAB O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccc(CS(=O)(=O)c2ccccc2)o1 14423869 VFIDEMRUACBIEW-UHFFFAOYSA-N 452.532 4.178 0 40 JIAB COc1cc(NC(=O)c2nn(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1 14718152 AUKMXOGIINSXEY-UHFFFAOYSA-N 457.490 4.098 0 40 JIAB O=C(CNC(=O)c1ccccc1I)OCc1cc(-c2ccc(Cl)cc2)no1 14807052 NVOFOUPAOOMXST-UHFFFAOYSA-N 496.688 4.073 0 40 JIAB C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 15618399 UQAZZYGUSKBRCA-HDICACEKSA-N 486.590 4.011 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N(C)CCOc3cccc(C)c3)ccc2C)cc1 16148041 DTNKSVOZZOMVSP-UHFFFAOYSA-N 468.575 4.264 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2-c2ccc(OC)cc2)cc1 16789521 MWUWLMRIIAVVSY-UHFFFAOYSA-N 461.547 4.467 0 40 JIAB CCOc1ccccc1NC(=O)Cn1c(C)cc(C)c(-c2nc(-c3ccc(F)cc3)no2)c1=O 16840363 IRUZTNNAAQAVSB-UHFFFAOYSA-N 462.481 4.359 0 40 JIAB COc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3cccc(C)c3)CC2=O)cc1 16903213 ZRWCLBPGWHJOKF-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB COc1ccc(OCCN2CCN(C(=O)COc3ccc(C4SCCCS4)cc3)CC2)cc1 18121294 OIUWWVWZKCSPGT-UHFFFAOYSA-N 488.675 4.166 0 40 JIAB CCCn1nnnc1CSc1nnc(-c2cccc(OC)c2)n1-c1ccc(OCC)cc1 18976091 PZTFFWZONWPBRH-UHFFFAOYSA-N 451.556 4.030 0 40 JIAB COc1ccc([C@H](CC(=O)NCc2ccc(C)cc2)N(C)S(=O)(=O)c2ccccc2)cc1 19935817 ZHALPEJBQPGXQP-DEOSSOPVSA-N 452.576 4.072 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccc(F)c(C(F)(F)F)c1 20018820 SBVRWXODRIKZMR-UHFFFAOYSA-N 474.476 4.473 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 20020368 LKSLCJZZLZPSIF-DEOSSOPVSA-N 466.559 4.069 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccc(SC)cc3)cc2)cc1 20020381 AAIDLPDWPSCYPH-QGZVFWFLSA-N 486.615 4.474 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1F)c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1 20489874 UOUIQTLTNHHUOT-UHFFFAOYSA-N 481.549 4.171 0 40 JIAB O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NCc1cccs1)c1sccc12 20922296 RNXSHTHFCLDSHA-UHFFFAOYSA-N 461.981 4.499 0 40 JIAB CCCN1C(SCC(=O)Nc2cccc(C(F)(F)F)c2)=NS(=O)(=O)c2ccccc21 21117385 PBHQFJWDWKJPPH-UHFFFAOYSA-N 457.499 4.352 0 40 JIAB C[C@H](OC(=O)c1cccc(S(=O)(=O)N(C)c2cccc(Cl)c2)c1)C(=O)NC1CCCCC1 21124350 LPKUZZNTOOHHDU-INIZCTEOSA-N 478.998 4.159 0 40 JIAB Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCc2sc3ccccc3c2Cl)CC1 21837795 DBMQUBDLUQISSB-UHFFFAOYSA-N 468.984 4.304 0 40 JIAB C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1 22417585 GVCFKHGNVYBQJL-AWEZNQCLSA-N 450.532 4.338 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)c2ccccc2)cc1Cl 22429124 YTOSHYVUBJKBEJ-UHFFFAOYSA-N 490.940 4.490 0 40 JIAB Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3)cc2)n1 22523681 HNWGVLJRBURMMK-UHFFFAOYSA-N 460.943 4.037 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(I)c(C)n2)cc1Br 22568732 ITRLZFGEMILLCL-UHFFFAOYSA-N 461.097 4.408 0 40 JIAB CCc1ccc(S(=O)(=O)Nc2ccc3nc(C)n(-c4ccc(OC)cc4)c(=O)c3c2)s1 23143970 QNSRDJZGIHNJTL-UHFFFAOYSA-N 455.561 4.127 0 40 JIAB O=S(=O)(Cc1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 26110909 GGHCDTCJKWERCT-UHFFFAOYSA-N 463.408 4.110 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)C1(S(=O)(=O)c3ccc(Cl)cc3)CCCC1)CC2 29978528 LZHGKJWKQKMSCV-UHFFFAOYSA-N 463.983 4.029 0 40 JIAB COc1ccccc1OC[C@H](O)Cn1c([C@@H]2CC(=O)N(c3ccccc3C)C2)nc2ccccc21 31903529 PHLMXXSNXBTLNF-NHCUHLMSSA-N 471.557 4.314 0 40 JIAB Cc1ccccc1C(=O)N[C@@H](C)c1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 33556288 LRKCBCABYUEFBE-AWEZNQCLSA-N 488.411 4.108 0 40 JIAB COc1cccc(NC(=O)c2nc(-c3cccs3)cc3c2nc(C)n3[C@H]2CCS(=O)(=O)C2)c1 35682988 ASKVICVEPQDQOZ-INIZCTEOSA-N 482.587 4.089 0 40 JIAB O=C(Nc1c2c(nn1-c1ccccc1)CCC2)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 38510796 IWOUOVFWWHFPEN-UHFFFAOYSA-N 491.038 4.115 0 40 JIAB O=C(CSc1nccn1-c1ccc(C(=O)NCc2ccco2)cc1)NCc1ccc(Cl)cc1 38653505 SCNKGAMZSFUDQP-UHFFFAOYSA-N 480.977 4.457 0 40 JIAB Cc1cc(C)n(-c2ccc(C(F)(F)F)cc2NC(=O)CSCc2cc(=O)n3ccsc3n2)n1 40110412 CGMCPICPUWHMFM-UHFFFAOYSA-N 493.536 4.449 0 40 JIAB Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)CC(=O)N3)cc1 40400470 SINYTMYRKCISBO-OAHLLOKOSA-N 458.305 4.193 0 40 JIAB COc1ccc(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1OC 44947810 YCFJNHJEADBREW-UHFFFAOYSA-N 454.548 4.051 0 40 JIAB Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(N2CCN(C(=O)c3ccccc3)CC2)o1 44974531 QLZCXWGDYVVACL-UHFFFAOYSA-N 487.581 4.445 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)CC(C)C)CC3)cc2)cc1Cl 57316337 QLITXRBUIDZXOS-UHFFFAOYSA-N 489.041 4.170 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 64985840 PTNHVQQYLYRTMW-DEOSSOPVSA-N 494.569 4.075 0 40 JIAB Cc1cc2nc(SCC(=O)Nc3ccc(Br)cc3F)n(CC(C)C)c(=O)c2[nH]1 67237703 VZRGLMHPNMYBHR-UHFFFAOYSA-N 467.364 4.321 0 40 JIAB O=C(c1nnn(-c2ccccc2Cl)c1-c1cccnc1)N1CCN(C2CCCCC2)CC1 67262554 GOVNYBCWTZZEHS-UHFFFAOYSA-N 450.974 4.073 0 40 JIAB O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1 102084119 HHYMFRJITQERRX-SOXBMFEASA-N 463.331 4.259 0 40 JIAB COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2NCCC2=CCCCC2)cc1 217485959 KORJPAFJSIOQMS-UHFFFAOYSA-N 458.580 4.217 0 40 JIAB COC(=O)c1cn(C(=O)CN(c2ccccc2C)S(=O)(=O)c2ccccc2)c2ccccc12 222573282 YLZQRWRDMBCQGN-UHFFFAOYSA-N 462.527 4.272 0 40 JIAB CC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1)c1ccc2c(c1)CCCC2 223143371 BDWYJOQDECQYNS-VWLOTQADSA-N 470.635 4.242 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223228024 MDLLVFIGIUZEJI-SFHVURJKSA-N 483.996 4.050 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H](C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c1 223852473 UTLMMKMCCNDKBB-OAHLLOKOSA-N 456.530 4.301 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CSCc1ccc(Br)cc1 224011304 NQNJYIVLKYADAK-MRXNPFEDSA-N 479.440 4.244 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c1 224057009 QQMXPNGBMOZLRJ-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(OC)cc1 224880337 IWCWLJZIVNNBJZ-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB COC(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)ccc1Cl 224893256 ZOUCLSVPUPQXFK-OAHLLOKOSA-N 472.950 4.418 0 40 JIAB CCOc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccc(S(N)(=O)=O)cc3)o2)cc1 224920525 CQIPZZLZAZNOTA-UHFFFAOYSA-N 463.515 4.307 0 40 JIAB CC[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccc(OC)c(OC)c1 225554287 IKLBQPVKAXREEU-YLJYHZDGSA-N 481.014 4.025 0 40 JIAB CS(=O)(=O)N(Cc1ccc(F)cc1)c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1 225680053 PCIQLSRYDRVPEZ-UHFFFAOYSA-N 496.604 4.270 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NC(C)(C)C)n2)C1 225895184 LBLHABPZUVKQFO-IBGZPJMESA-N 467.687 4.124 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2Cl)c(OC)c1 408589373 FGFLYUZMYOQRAP-UHFFFAOYSA-N 490.965 4.484 0 40 JIAB CCOC(=O)COc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1 408632437 PZTWEBQKDUHHSR-ZDLGFXPLSA-N 489.937 4.293 0 40 JIAB Cc1ccc(C(=O)[C@H](C)N(C(=O)c2ccccc2Cl)N2C(=O)[C@@H]3CC=C[C@@H](C)[C@H]3C2=O)cc1 408648640 JZGNCEPQJYXWAP-IMLKGASGSA-N 464.949 4.474 0 40 JIAB O=C(CN(C(=O)c1ccc(Cl)cc1Cl)N1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1ccccc1 408649815 LNRRWPYLXLYIGS-CALCHBBNSA-N 457.313 4.185 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(Br)c(C)c1)N1C(=O)c2ccccc2C1=O 408668496 UXRCBOQVLFVCJP-LJQANCHMSA-N 487.350 4.094 0 40 JIAB Cc1cc(OC(=O)[C@H]2CC(=O)N(c3cccc4ccccc34)C2)ccc1N1C(=O)CCCC1=O 408673717 XSJQAJIPMPVIJY-IBGZPJMESA-N 456.498 4.150 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 409138065 ZMRXRWPTJVMFCE-HMAPJEAMSA-N 463.559 4.343 0 40 JIAB COc1ccccc1CNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1 409311170 YLGKUBPEYZKEGA-UHFFFAOYSA-N 490.984 4.303 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)o2)cc1 902713 RQTJWBXNNQEPLC-UHFFFAOYSA-N 486.619 4.196 0 40 JIAB COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCc3ccccc32)cc1 910340 QZRKRNJBGDMBJB-MHZLTWQESA-N 492.583 4.340 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cccc(C)c3[nH]c2=O)cc1 926407 XSGPOQZCZPIMKF-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB O=C(Nc1ccc(I)cc1)[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1 1107871 YKIOXXHFNLNWSD-LLVKDONJSA-N 485.119 4.045 0 40 JIAB COc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NCc2ccco2)c2ccc(C)o2)cc1 1339179 MOENJKIXVUIEDM-AREMUKBSSA-N 499.527 4.025 0 40 JIAB O=C(Nc1ccccc1Cl)N(CCN1CCCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 1342201 UDPOJIWCLBFWPW-UHFFFAOYSA-N 482.968 4.083 0 40 JIAB CC[C@@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@@H]1CCCO1 1375040 ILUDZJHIBYAHMI-GMAHTHKFSA-N 466.630 4.409 0 40 JIAB CCn1c(CNS(=O)(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1 1388333 SJYQSRQLARYSHY-UHFFFAOYSA-N 457.408 4.376 0 40 JIAB O=C(OCCN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O)c1cccc(Cl)c1 3223786 SUUKDKNIWHHFEU-SNDHGLFQSA-N 457.913 4.389 0 40 JIAB O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccccc1C(F)(F)F 3314582 NKNQICNWPYRIST-UHFFFAOYSA-N 467.403 4.200 0 40 JIAB C[C@@H](Sc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)C(=O)c1ccc(F)cc1 3411132 RKHJVNAYIVWHAY-OAHLLOKOSA-N 475.567 4.414 0 40 JIAB C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)C1 4177363 PSMMEGQKLFWLCO-HZPDHXFCSA-N 489.663 4.035 0 40 JIAB O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 6346724 FJJATGIUPFSRLG-UHFFFAOYSA-N 462.984 4.285 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)nc1C 8613949 GAHXUWBQXFSULF-UHFFFAOYSA-N 474.542 4.308 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)Nc2cccc(OCc3cc(=O)n4cc(C)ccc4n3)c2)cc1 8619649 YKFPEFXIQIRIKU-UHFFFAOYSA-N 486.528 4.332 0 40 JIAB CCc1c([C@H](C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1 8681124 DDQKQPTVNGRSNK-AWEZNQCLSA-N 454.470 4.470 0 40 JIAB COc1ccc(CN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C2CC2)cc1 8965599 PBFNXFDZEUCKCI-UHFFFAOYSA-N 454.523 4.440 0 40 JIAB Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)n2C)cc1 9305506 NYJNGRYLKLFSSN-UHFFFAOYSA-N 464.332 4.126 0 40 JIAB COc1ccc(CC(=O)Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)s2)cc1 9365559 RJILHRMMCHWBCS-UHFFFAOYSA-N 482.509 4.478 0 40 JIAB CC[C@@H](c1nnc(SCC(=O)Nc2ccc(NC(C)=O)cc2)n1Cc1ccccc1)N(C)C 9375829 LMBJVVREUIVEFR-NRFANRHFSA-N 466.611 4.028 0 40 JIAB CCCCCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc3c(c2c1=O)CCC3 9510278 CPVRLPRYOASXCW-UHFFFAOYSA-N 476.649 4.028 0 40 JIAB C[C@H]1CN(c2cccc(Cl)c2)c2nc3c(c(=O)n(C/C=C/c4ccccc4)c(=O)n3C)n2C1 9519239 NRPJSAXMJQNAOH-JEJOPICUSA-N 461.953 4.051 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C[C@@H]2CCCO2)cc1OC 9536319 YZUQNMUEGVOSBI-SFHVURJKSA-N 472.542 4.011 0 40 JIAB O=C(OCc1c(Cl)cccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 9632949 QIBVKGBRIZURGM-UHFFFAOYSA-N 464.754 4.025 0 40 JIAB O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1cccc(Cl)c1 9715971 JQICBWRJDPMGIL-UHFFFAOYSA-N 477.948 4.098 0 40 JIAB O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 9750974 WYOYQBHBLULYCW-UHFFFAOYSA-N 464.971 4.354 0 40 JIAB NC(=O)N[C@@H](CC(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(Oc2ccccc2)c1 9778470 PQYMRFDHCFWTEU-DEOSSOPVSA-N 460.534 4.054 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccco1 9812424 YSVPECDPASLNPG-XMMPIXPASA-N 456.546 4.082 0 40 JIAB Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)N1CCC(c2nc3ccccc3o2)CC1 9863485 VPFJLPRYCDYCRT-UHFFFAOYSA-N 479.558 4.228 0 40 JIAB CCOc1cc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(CC)CC2)cc(OCC)c1OCC 9907992 FTXCQMXIYFYTCU-UHFFFAOYSA-N 499.608 4.064 0 40 JIAB COc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC[C@H]1C 9956442 ZXYJWMFLVAGWNM-VQIMIIECSA-N 460.621 4.225 0 40 JIAB CC(C)CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc2c1=O 10058252 KWFZHZQXFIIXAK-UHFFFAOYSA-N 468.598 4.023 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSCc2ccccc2F)c2ccccc2)cc1 10280706 UZGUPSOKPPTYEK-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB COc1ccc(N(CCCC(=O)NCCSc2ccc(C)cc2)S(C)(=O)=O)cc1Cl 10433912 KLVORZPWONYKRN-UHFFFAOYSA-N 471.044 4.112 0 40 JIAB CCCCn1c(=O)c(CCC(=O)OCc2cc(Cl)cc3c2OCOC3)nc2ccccc21 11590030 CJKHFYSHZIDBSR-UHFFFAOYSA-N 456.926 4.393 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCc1cn2cc(Cl)ccc2n1 11877874 DPLKTRFRNJAUME-UHFFFAOYSA-N 455.923 4.170 0 40 JIAB COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 12390477 JZWNQNLHEUXQRY-UHFFFAOYSA-N 453.882 4.062 0 40 JIAB biogenic CCOc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Br)cc4F)ccn3n2)cc1 12414489 RXSKVDYWDOYHEI-UHFFFAOYSA-N 485.313 4.102 0 40 JIAB Cc1ccc(NCc2cc3cc4c(cc3n(CC(=O)NCc3ccccc3)c2=O)OCCO4)cc1 12414935 QTRWZWBNWVZVOE-UHFFFAOYSA-N 469.541 4.010 0 40 JIAB O=C(CSc1nnnn1-c1ccc(O)cc1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 12528694 ZFUJQUWUCFKAIA-IBGZPJMESA-N 480.937 4.084 0 40 JIAB O=C(NC[C@@H]1COc2ccccc2O1)c1cc(-c2ccccc2)nc2c1cnn2Cc1ccncc1 12564534 CERYHCXOUQCPSB-OAQYLSRUSA-N 477.524 4.111 0 40 JIAB Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)N[C@@H](C)c1nnc2n1CCCCC2 12742097 FNMJJQKPUHBAHQ-UJGDBWEASA-N 452.990 4.410 0 40 JIAB COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCC1 12797643 LEQUPSXAEPEAHR-XMMPIXPASA-N 497.592 4.202 0 40 JIAB Cc1ncc2c(n1)CC[C@H](NC(=O)c1cccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)c1)C2 12798981 UUJUBZWKXQTCFN-QFIPXVFZSA-N 492.645 4.479 0 40 JIAB O=C(/C=C/c1ccccc1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCc1ccccc1 12899351 CQPPQZMZDDCOON-LEJURUINSA-N 456.542 4.025 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2Cl)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 13015500 LWTOIISGCPCUKU-UHFFFAOYSA-N 472.950 4.254 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1 13032224 RWYOTQIGYRYAOZ-XMMPIXPASA-N 459.550 4.412 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1cccc(C(C)=O)c1 13032528 ZGRGNEHDMMJDBR-VWLOTQADSA-N 487.560 4.306 0 40 JIAB O=C(c1ccc(F)cc1)c1ccc(OCc2cc(=O)n3cc(Br)ccc3n2)cc1 13129587 WZVZGNARCVDVEQ-UHFFFAOYSA-N 453.267 4.406 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](c1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1 13496327 XAIAEAIYSVHIAU-OAQYLSRUSA-N 465.602 4.479 0 40 JIAB COc1ccccc1N(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccco1 13505683 ZMLGEMHJKBPZNG-RUZDIDTESA-N 494.548 4.137 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccccc2)cc1C 13506835 SJQLQVQFVZSWGF-AREMUKBSSA-N 473.573 4.460 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(C)cc1 13583754 FTIHQQGGYMMYHB-UHFFFAOYSA-N 464.543 4.175 0 40 JIAB CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCCN2CCCCCC2)cc1 13673216 YBUKRYZEBHGTTN-UHFFFAOYSA-N 478.058 4.302 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCCCC3)ccc2Cl)cc1 13673647 UEXQWTNFBOEEQE-UHFFFAOYSA-N 450.004 4.055 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)c1C 14413378 UDLBBYQXMJZMAW-UHFFFAOYSA-N 466.559 4.232 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl 15028679 MAAYMFRRMYVYBL-UHFFFAOYSA-N 459.420 4.300 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1 15499060 NAHIQJRFFGVAED-UHFFFAOYSA-N 466.559 4.056 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N1CCN(C(=O)C2CC2)CC1 16066255 ZQMGWETVUZYQGC-OUKQBFOZSA-N 466.541 4.380 0 40 JIAB CCOC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2cccc(O)c2)nc1C 16806264 JGPNPCPOHFXWNY-SFHVURJKSA-N 480.473 4.329 0 40 JIAB Cc1ccc(-n2ncc3c(O)nc(-n4nc(C)cc4NC(=O)COc4ccc(C(C)C)cc4)nc32)cc1 16847728 SCLQMVLXDAFKBL-UHFFFAOYSA-N 497.559 4.465 0 40 JIAB COc1cc(NC(=O)CSc2nc(=O)c3sc(=S)n(-c4ccccc4)c3[nH]2)cc(OC)c1 16943221 PBTXXZPKPMTTFJ-UHFFFAOYSA-N 486.600 4.253 0 40 JIAB Cc1ccc(Cl)c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)c1Cl 18129663 KJSYCMNMTAMHNS-OKILXGFUSA-N 457.379 4.352 0 40 JIAB COc1ccc2[nH]cc(CCN3C(=O)[C@@H](CC(=O)NCc4ccccc4)n4c3nc3ccccc34)c2c1 19819418 XVMRGQWTLOFWRU-AREMUKBSSA-N 493.567 4.363 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1F 20009592 FQCBZQJHNLXNIS-LJQANCHMSA-N 462.930 4.016 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(F)ccc2C)Cc2ccccc2)cc1 20015586 UZAMWFDFVHIIAP-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 20017937 QCYHIGQRGFHJQN-CQSZACIVSA-N 471.406 4.280 0 40 JIAB COc1ccc([C@H](C)NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1OC 20021590 ZVUZAEBCDMGNIE-IBGZPJMESA-N 498.601 4.378 0 40 JIAB CCOc1ccccc1CNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccccc1 20045601 FWWXRKJADAEPPP-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB COc1ccccc1CNC(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1 20236427 BBQSWIFYZGSMJD-UHFFFAOYSA-N 472.994 4.477 0 40 JIAB CCOc1ccc([C@@H](C)NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)cc1 20482566 OUZHAWMMBHUVBW-GOSISDBHSA-N 456.539 4.297 0 40 JIAB Cc1cc(S(=O)(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1Br 21741628 QEKLZUKEZFQEIU-UHFFFAOYSA-N 478.334 4.072 0 40 JIAB CCc1ccc(S(=O)(=O)N2CCN([C@H](C)c3nc(N4CCCCC4)c4ccccc4n3)CC2)cc1 22053331 MQQZAFDRTNAEJW-OAQYLSRUSA-N 493.677 4.250 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2CCc3ccccc3C2)sc2c1CCN(Cc1ccccc1)C2 22748049 SSZCNNWMFXJSKV-UHFFFAOYSA-N 489.641 4.480 0 40 JIAB CCOC(=O)C1CCN([C@H](c2ccc(Br)cc2)c2sc3nc(CC)nn3c2O)CC1 22853477 QDWKASAMZXXNDU-QGZVFWFLSA-N 493.427 4.186 0 40 JIAB COc1cc(C(=O)N(CCCN2CCOCC2)c2nc3c(C)c(C)ccc3s2)cc(OC)c1OC 22997922 SYWMQNHWVBHQOO-UHFFFAOYSA-N 499.633 4.308 0 40 JIAB O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)C(F)F)cc1 23078108 JPQDYLBKCYSXIJ-HXUWFJFHSA-N 455.486 4.273 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccccc2[S@](=O)CC)sc2c1CCCC2 24941823 FFRJPPQCEOXRMD-BYLKAPHFSA-N 477.604 4.115 0 40 JIAB COc1ccc(-c2noc(CCC(=O)NC[C@H](c3ccccc3Cl)N3CCCC3)n2)cc1 25377634 SITHRQWJWKYODD-OAQYLSRUSA-N 454.958 4.285 0 40 JIAB COCCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1cc2ccc(SC)cc2nc1Cl 25788908 YCQMSCFZXAMNAK-UHFFFAOYSA-N 454.983 4.495 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCC3)c2)cc1 26115779 LQYLSLGQBQVJIT-UHFFFAOYSA-N 462.593 4.012 0 40 JIAB COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)Nc2ccc(-c3cnc(C4CC4)o3)cc2)c1OC 26548108 QKCZLYGERSYTPE-XCVCLJGOSA-N 470.503 4.135 0 40 JIAB CCN(CC)C(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl 28294125 QFECGTLWIBADAB-NSHDSACASA-N 476.655 4.483 0 40 JIAB CCCc1cc(=O)oc2cc(OC(=O)CCc3c(C)nc4nc(C(F)(F)F)nn4c3C)ccc12 32808641 RBLBYHQGSVZBDM-UHFFFAOYSA-N 474.439 4.357 0 40 JIAB COC(=O)CN(Cn1nc(-c2cc(-c3ccccn3)nc3ccccc23)oc1=S)CC(F)(F)F 32935479 NMIRPQNZUINZGI-UHFFFAOYSA-N 489.479 4.478 0 40 JIAB CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(SCc3c(F)cccc3Cl)nnc12 33291992 JWBOBBLAUQOMJU-UHFFFAOYSA-N 473.961 4.044 0 40 JIAB COC(=O)c1ccc(CN2C(=O)N/C(=C/c3ccc(OCc4cccc(C)c4)c(OC)c3)C2=O)o1 33623217 ILXZOWXDFBAOIS-UDWIEESQSA-N 476.485 4.055 0 40 JIAB CN(CN1C(=O)S/C(=C\c2ccccc2)C1=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O 35185350 WSBHDFIAJWLBLY-BKHHGCLFSA-N 465.556 4.306 0 40 JIAB CC1=C[C@@H](CNC(=O)COc2ccccc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 35442809 ZSCBECQRTLSVSE-ONTIZHBOSA-N 463.582 4.062 0 40 JIAB biogenic,in-vitro O=C1N(Cc2ccccc2)C(c2ccccc2)=N[C@]1(Nc1ncc(Br)cn1)C(F)(F)F 40283956 WFRQHJZQXRDQRL-HXUWFJFHSA-N 490.283 4.399 0 40 JIAB Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c(Cl)c1 40399424 IEDVDMQFXZQFCP-ZDUSSCGKSA-N 458.305 4.193 0 40 JIAB O=C(Nc1ccccc1Br)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 44900623 UMYCETOZVKENBP-SFHVURJKSA-N 465.413 4.062 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CNc2cc(Cl)c(OC)c(Cl)c2)c1 62592059 BTXUFJAIAWCHQP-UHFFFAOYSA-N 490.409 4.092 0 40 JIAB O=C(CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1)Nc1ccccc1C(F)(F)F 62734735 MOTKEOLTWCNNKM-UHFFFAOYSA-N 492.505 4.471 0 40 JIAB CCc1ccc(NC(=O)Cn2c(=O)c(N(Cc3ccc(F)cc3)C(C)=O)nc3ccccc32)cc1 64791437 WSTCWNBNBRMOGQ-UHFFFAOYSA-N 472.520 4.290 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 64985971 FJWVAEZEOSOITI-XMMPIXPASA-N 450.560 4.461 0 40 JIAB CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)cc3Cl)c2=O)cc1 67673573 QPALYEZTWCPSJZ-UHFFFAOYSA-N 487.940 4.103 0 40 JIAB COc1cccc(Cn2c(=O)c3sccc3n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2=O)c1 67694953 RSXQECYCSUACFQ-UHFFFAOYSA-N 490.368 4.227 0 40 JIAB COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)N2CCN(C(C)=O)CC2)cc1 104747397 NVUUVQLEKAAWNV-UZYVYHOESA-N 455.558 4.425 0 40 JIAB COC(=O)CN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)C1=O 205694853 KXRNUGXXWDKCAV-UDWIEESQSA-N 468.531 4.037 0 40 JIAB Cc1cccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2C)c1 222681296 LKBTVRNUNLMUME-GOSISDBHSA-N 466.559 4.366 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)cc1 223465489 VVKMXPJZAYQWDV-UHFFFAOYSA-N 452.576 4.002 0 40 JIAB COc1ccccc1OCCNC(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1 223513183 IGEWMMPXOJEPIY-UHFFFAOYSA-N 488.993 4.048 0 40 JIAB CC(C)(C)c1ccccc1OCCNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1 223730333 ZGAHGBPHGRVNRF-HXUWFJFHSA-N 493.069 4.375 0 40 JIAB CN(C)c1nc(N2CCCCC2)ncc1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 224345376 RRDRIPJHRBGHHF-UHFFFAOYSA-N 453.568 4.126 0 40 JIAB CS(=O)(=O)N(CCCC(=O)NCCOc1ccccc1Cl)c1ccc2ccccc2c1 224686635 JUGXIUHYWHRZSX-UHFFFAOYSA-N 460.983 4.235 0 40 JIAB Cc1ccccc1OCCNC(=O)CCCN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224735347 NAMIAVYMOVSISW-UHFFFAOYSA-N 459.395 4.043 0 40 JIAB COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCCN(c1cc(C)cc(C)c1)S(C)(=O)=O 225724586 PPZAVYVRXYBWSG-JOCHJYFZSA-N 474.623 4.277 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCOc3ccccc32)Cc2ccccc2)cc1C 226061036 VNKSXQVPDYSCIS-UHFFFAOYSA-N 480.586 4.010 0 40 JIAB O=C(c1ccccc1OCCN1CCOCC1)N1CCC[C@H](Cc2cncc3ccccc23)CC1 257213939 CJUAHDGIMBSGCV-QHCPKHFHSA-N 473.617 4.431 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCN2C(=O)c2cncc(-c3cncnc3)c2)n1 257323453 WKFIOZHGBWKPQL-QHCPKHFHSA-N 469.524 4.178 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccccc2OC)c2ccc(C)cc2)cc1 260813142 PVBDQLRIDDAFCU-LJQANCHMSA-N 468.575 4.085 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)Nc1cccc(C(F)(F)F)c1 408557084 LZVRQWVAMDIIEC-UHFFFAOYSA-N 476.476 4.474 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)c1 408620366 JHMVKUMJQYRWBR-UHFFFAOYSA-N 465.575 4.404 0 40 JIAB CCOC(=O)c1sc(NC(=O)CSc2nnc(CC)o2)c(C(=O)Nc2ccccc2)c1C 408636958 DMHKAQPKHLLXRN-UHFFFAOYSA-N 474.564 4.162 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3C)C(=O)[C@H]2C1 408664217 OCQZNDUURIUNCZ-OYDLWJJNSA-N 486.568 4.416 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(C)C)C3=O)cn(CC(=O)NC[C@@H]3CCCO3)c12 409130848 VDWLOLNMGLSOOD-POJBONIESA-N 469.607 4.191 0 40 JIAB CC(C)c1ccc(OCC(=O)NCc2nnc(SCC(=O)Nc3ccccc3C(C)C)n2C)cc1 409151625 HMWVJOUSOZWMQX-UHFFFAOYSA-N 495.649 4.488 0 40 JIAB Cc1cccc(NC(=O)COc2ccc(/C=C3/SC(=O)N(CC(=O)OCC(C)C)C3=O)cc2)c1 409212854 RPIKTWSUJVJEPV-CIAFOILYSA-N 482.558 4.248 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 409344957 LSBCSRDWTCBRPU-RVKKMQEKSA-N 464.035 4.229 0 40 JIAB CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)N[C@H](C)c1ccccc1 409355065 ITVMHZNBUFYLMG-TUQDCPSNSA-N 484.025 4.251 0 40 JIAB C[C@@H](NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)C(=O)NC1CCCCCCC1 526052643 LHVFDWAQCOGREY-MRXNPFEDSA-N 455.430 4.443 0 40 JIAB Cc1ccc(Cl)c(OCC(=O)N2CCC3(CC2)CO[C@H]([C@@]2(C)CC[C@@H](C(C)(C)O)O2)C3)c1 643550457 ICADSYZZIYCAMM-AWRGLXIESA-N 466.018 4.134 0 40 JIAB CCN1CCCCN(S(=O)(=O)c2cccc(OC)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643561807 AYEFYCKDLFJILB-NOZRDPDXSA-N 486.634 4.332 0 40 JIAB CC[C@H](C)NC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 1889006667 ABYQXCBJIAVADI-RNIUFEPYSA-N 463.703 4.279 0 40 JIAB COc1cccc(OC)c1C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1 738600 OUCUJHWBDDGFED-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB Cc1ccc2cc(CN(Cc3cccs3)Cc3nnnn3Cc3ccc(F)cc3)c(=O)[nH]c2c1 1372949 GIKVJJTYHKRSCO-UHFFFAOYSA-N 474.565 4.274 0 40 JIAB CCc1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c2c3c(sc2n1)CCCC3 1378883 TTZVPTIJILYPBA-UHFFFAOYSA-N 451.665 4.329 0 40 JIAB Cc1ccccc1CN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)C(C)C 1418908 KYYSNCVYRZDGFC-HHHXNRCGSA-N 499.571 4.161 0 40 JIAB COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(Cc4ccc(C)cc4)CC(=O)N32)c(OC)c1 2104543 LVNDIAWOFSZKDD-SVEHJYQDSA-N 495.579 4.379 0 40 JIAB biogenic CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(Cc3ccccc3OC)CC(=O)N21 2111143 DKITYROPXBTOHL-OUTSHDOLSA-N 495.579 4.460 0 40 JIAB biogenic COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(F)cc3)c3nc4ccccc4nc23)cc1 2310645 JPADPWCEWBDBMB-UHFFFAOYSA-N 455.493 4.276 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCc2ccccc2)cc1OC 2321104 FKHVWWZINUCABI-HAHDFKILSA-N 469.541 4.283 0 40 JIAB COC(=O)c1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1 2406862 DOSMOIIBBHTCPF-KRWDZBQOSA-N 452.875 4.439 0 40 JIAB C[C@H](OC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2 2641205 QVHCMULGASRZGP-SFHVURJKSA-N 469.497 4.495 0 40 JIAB COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCc4ccc(OC)c(OC)c4)c3n2)cc1 2770130 BIUJKIJGILEGND-UHFFFAOYSA-N 468.460 4.290 0 40 JIAB CCCCNC(=O)CC[C@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O 2967019 HHCTWBNGIHASED-HXUWFJFHSA-N 452.555 4.414 0 40 JIAB NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 3366677 OWLMEZJJAYYQEU-UHFFFAOYSA-N 465.962 4.175 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(CCN(CC)CC)C(=S)NCCc3ccccc3)cc2c1 6193363 NWUWBZSFGYSFHF-UHFFFAOYSA-N 480.678 4.188 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(C)c(F)c1)c1ccc(C)c(C)c1 8604757 BTJJMRLIADVKAZ-UHFFFAOYSA-N 490.578 4.433 0 40 JIAB aggregator COc1cccc([C@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)c1OC 8677222 HWUMXYAARPOJPX-JOCHJYFZSA-N 452.507 4.332 0 40 JIAB Clc1cc(CSc2nnc(N3CCOCC3)n2-c2ccccc2)cc2c1OCCCO2 8707350 JHVNSXRVDXJZQR-UHFFFAOYSA-N 458.971 4.211 0 40 JIAB Cc1ccc(S(=O)(=O)[C@@H](CNS(=O)(=O)c2ccc(C(C)C)cc2)c2cccnc2)cc1 8718012 ODFZXIXIHQZGSU-QHCPKHFHSA-N 458.605 4.007 0 40 JIAB Cn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccc(Cl)cc1 8772314 WKMJMTFEVXCXSU-GOSISDBHSA-N 470.982 4.363 0 40 JIAB O=S(=O)(NC[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1)c1ccc(Cl)s1 8968196 PBLWDRXYYWNBRS-ZDUSSCGKSA-N 466.002 4.096 0 40 JIAB Cc1[nH]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nc1Cc1ccccc1 9462865 NKHVFVJEXAWZFO-SFHVURJKSA-N 484.647 4.213 0 40 JIAB NC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)cc1 9513077 AXEMJLFZEWBENK-UHFFFAOYSA-N 485.565 4.433 0 40 JIAB COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4cccnc4)cs3)c2)cc1 9587661 YCJULOOVAZCUHJ-UHFFFAOYSA-N 480.571 4.291 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4cc(Cl)ccc4C)CC3)CC2=O)cc1 9668542 ZRJNABUUUUNAJS-IBGZPJMESA-N 453.970 4.187 0 40 JIAB CCS(=O)(=O)c1ccc2oc(SCC(=O)c3cc(C)n(C[C@@H]4CCCO4)c3C)nc2c1 9726886 GQWDGJITBSZMBU-INIZCTEOSA-N 462.593 4.194 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)Nc1ccccc1Cc1ccccc1 9882528 NUZIYHYRJIOVNM-UHFFFAOYSA-N 471.557 4.295 0 40 JIAB COc1ccc(/C=C/C(=O)N2c3ccccc3CO[C@@]23C(=O)N(C)c2ccccc23)cc1OC 10157777 RRDHXBKSVZOVGD-RFYAYMHSSA-N 456.498 4.110 0 40 JIAB CCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)[nH]2)c1 10272698 WVHXKWWYMFQVQA-UHFFFAOYSA-N 485.631 4.193 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc32)c2cccc(Cl)c2)cc1 10449282 TWNVMWMLHJYPJV-UHFFFAOYSA-N 456.951 4.133 0 40 JIAB C[C@@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)NC(=O)Nc1ccc2c(c1)OCO2 11088150 CLLUZBCBUYNVRF-KRWDZBQOSA-N 474.517 4.009 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCN=C1SCc1c(F)cccc1Cl 11757711 KQBAQSSTYYRZHO-UHFFFAOYSA-N 496.029 4.399 0 40 JIAB O=C(Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCC2)C1=C(c2ccccc2)SCCO1 12391950 RAYDDKUFWBZWSF-INIZCTEOSA-N 470.616 4.216 0 40 JIAB CCOc1ccccc1C(=O)N[C@@H](C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C(C)C 12586252 SKYKDMQQZHFURG-JOCHJYFZSA-N 493.526 4.334 0 40 JIAB O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N[C@H](Cc1ccccc1)c1ccccc1 12617215 TZFDROHVLCDAOP-OAQYLSRUSA-N 451.452 4.459 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC[C@H](c2cccs2)N2CCOCC2)cc1 12767037 YRLGWHOOSXKWDH-XMMPIXPASA-N 488.613 4.413 0 40 JIAB CC(C)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)s2)cc1 12767708 PBNJJERXGHAMKB-HNNXBMFYSA-N 457.415 4.426 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccccc3C(F)(F)F)C2)cc1 12843592 WDJZMUZJARHBNO-HNNXBMFYSA-N 456.486 4.144 0 40 JIAB C[C@]12C(=O)N(c3ccc(C(=O)NCc4ccc(F)cc4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12 12866530 HGXJDKMNYZFGRA-NDEPHWFRSA-N 482.515 4.477 0 40 JIAB biogenic COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(CCOc2ccccc2)CC1 13017029 DEMJWSXSLQXESX-UHFFFAOYSA-N 496.611 4.444 0 40 JIAB CCC(CC)NC(=O)c1ccccc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O 13039210 BMZJQOGVVJAUEN-UHFFFAOYSA-N 466.607 4.134 0 40 JIAB O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 13062727 MWFPMORPUUYRGH-UHFFFAOYSA-N 455.889 4.418 0 40 JIAB CCCn1c(CCC(=O)Nc2ccc(C)c(C)c2)nc2cc(S(=O)(=O)N3CCCC3)ccc21 13070628 IRTLSRIHPGJWIS-UHFFFAOYSA-N 468.623 4.419 0 40 JIAB CCCCn1c(SCC(=O)Nc2sc3c(c2C(=O)OC)CCC3)nc2ccccc2c1=O 13095461 BWNJEBUJDIGNJV-UHFFFAOYSA-N 471.604 4.264 0 40 JIAB O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)Nc1ccc2c(c1)OCCO2 13114362 RSZBHGDXNZYMDQ-UHFFFAOYSA-N 498.358 4.297 0 40 JIAB COCCn1c(SCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nc2sc3c(c2c1=O)CCCC3 13141870 POSKJRJLEJMYPX-HLLBOEOZSA-N 463.669 4.016 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O 13498591 ZTGKCRAGRXCLQT-XMMPIXPASA-N 478.572 4.008 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCC1)c1ccc(C)cc1 13506234 GYNAYEHODSHLTH-QHCPKHFHSA-N 455.624 4.215 0 40 JIAB COc1cccc([C@@H]2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[nH]c(=O)c32)c1OC 13567267 JBQPEVVHWMURCL-HNNXBMFYSA-N 457.939 4.207 0 40 JIAB O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCN(Cc2ccccc2)CC1 14021945 OIPVZVFOJLCXEU-UHFFFAOYSA-N 487.984 4.238 0 40 JIAB Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2cnc(C)cn2)c1 14820644 DCTBGTVTWCHQKE-UHFFFAOYSA-N 466.563 4.313 0 40 JIAB COc1ccc(CN(C(=O)COC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)C2CC2)cc1 14846457 SYBQKXHTKAVOIY-UHFFFAOYSA-N 477.536 4.247 0 40 JIAB O=C(c1ccc(F)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 15996140 NVZNKRNUUTUOCC-AFXVXQJMSA-N 473.891 4.241 0 40 JIAB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(OC)c(OCC(=O)O)cc3Br)S2)cc1 16161851 GJFMYAUFMSLDRU-QASIAFKYSA-N 493.379 4.083 0 40 JIAB Cc1ccccc1-n1c(S[C@H](C)C(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccncc1 16762304 NDVSGRWETJKGON-OAQYLSRUSA-N 484.629 4.467 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N[C@H]3CCCc4ccccc43)cc2)cc1 20020495 GQHMXXCKQSHMBI-VWLOTQADSA-N 480.586 4.459 0 40 JIAB COc1ccc(C(=O)N[C@H](C)c2ccc(SC)cc2)cc1S(=O)(=O)NCc1ccccc1 20024827 QRBWITRRWYRHIN-QGZVFWFLSA-N 470.616 4.387 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c(Cl)c1 20035112 UCVANZBTJYJNAD-UHFFFAOYSA-N 472.950 4.351 0 40 JIAB CCOc1ccccc1N(CC(=O)N[C@H](C)c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1 20109108 OWICZBNRFFIIML-LJQANCHMSA-N 498.601 4.175 0 40 JIAB COc1ccc(N([C@H](C)C(=O)N[C@@H](c2ccccc2)c2ccc(C)cc2)S(C)(=O)=O)cc1 20488714 QPRBSZKCOIZRNM-DVECYGJZSA-N 452.576 4.064 0 40 JIAB Cc1ccc(Cn2nc(C)c(/C=C/C(=O)OCC(=O)N3CCc4ccccc4C3)c2Cl)cc1 21130008 LSDGXEHLQGKZLF-VAWYXSNFSA-N 463.965 4.343 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCCc2c[nH]c3ccccc23)c1OC 21896943 QYSVTVOYTXZPEZ-UHFFFAOYSA-N 497.548 4.098 0 40 JIAB O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CCN(Cc2ccsc2)CC1 22227984 QIRVLRNJRWZBST-UHFFFAOYSA-N 453.633 4.271 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc(F)cc1F 23108806 HXGAILUAEFLYHU-UHFFFAOYSA-N 473.530 4.099 0 40 JIAB Cc1cc(C)cc(NC(=O)Cn2nc(-c3ccco3)c3sc(N4CCCCC4)nc3c2=O)c1 23109073 JWYBGHDSXVTNOS-UHFFFAOYSA-N 463.563 4.359 0 40 JIAB Nc1nc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc2ccccc12 24498404 DBLQMHKBYGUIAH-UHFFFAOYSA-N 483.416 4.208 0 40 JIAB COc1ccc(Br)cc1/C=C/C(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1 25061482 WPFWQODZIWJRDS-JXMROGBWSA-N 497.393 4.174 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCN(c3ncccn3)C[C@@H]12 25184639 MLUBNVFXCXFNOG-RDGATRHJSA-N 492.505 4.156 0 40 JIAB O=C([C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)N1CCc2ccccc21 26110362 KLPCAFJRZRQCEI-KRWDZBQOSA-N 453.391 4.125 0 40 JIAB COC(=O)c1c(CSc2nnc(SCC(N)=O)s2)nc2ccccc2c1-c1ccccc1 26559710 ZSSONBQRKFJDPW-UHFFFAOYSA-N 482.612 4.410 0 40 JIAB CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1 30032005 GBQFNSOIFKHLLJ-UHFFFAOYSA-N 455.543 4.169 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)c(Cl)c1 30864926 FXLDKHYZSZJGBI-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB COC(=O)c1ccoc1COC(=O)[C@@H]1CCC(=O)N(c2ccc(OC)cc2)[C@@H]1c1ccccc1 32894879 ONIVPOVMQFBALL-ZJSXRUAMSA-N 463.486 4.303 0 40 JIAB C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 34855988 ALZLWGDUQAAHRD-KPKJPENVSA-N 485.972 4.317 0 40 JIAB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2/C(=O)N(Cc3ccco3)C(=O)N=C2O)c1C 34861914 IVTXLGXTQAPVMW-VCHYOVAHSA-N 464.434 4.106 0 40 JIAB COc1ccc(CNC(=O)[C@@H]2CCCN(c3ccc(-c4ccc(C)c(C)c4)nn3)C2)cc1OC 48990678 MIOURDKBYGEIGH-JOCHJYFZSA-N 460.578 4.310 0 40 JIAB COc1ccc(CNC(=O)C2CCN(c3nc4c(-c5ccccc5F)csc4c(=O)[nH]3)CC2)cc1 49421070 LBAZXHORGDZSKY-UHFFFAOYSA-N 492.576 4.332 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C3CCC3)s2)[C@@H]1c1ccc2c(c1)OCO2 61720118 XSWJRCTYWKVFNJ-PMACEKPBSA-N 462.531 4.084 0 40 JIAB CCn1c(CNc2ccc3c(C)cc(=O)oc3c2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 62376456 SISXRHTUJSMZCK-UHFFFAOYSA-N 480.590 4.258 0 40 JIAB O=C(COc1ccccc1Br)OCC(=O)c1ccc(-n2nncc2-c2ccco2)cc1 62637649 LXFLCODZFZJBRW-UHFFFAOYSA-N 482.290 4.095 0 40 JIAB CN(C(=O)CSc1nc(O)c2c(n1)CCN(Cc1ccc(F)cc1)C2)c1cccc(Cl)c1 67291643 GUZNKFADFZPRJJ-UHFFFAOYSA-N 472.973 4.288 0 40 JIAB C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1cc(Cl)ccc1N1CCSCC1 69520130 LRQARVLOAAVZKE-RUZDIDTESA-N 499.036 4.221 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNCc4ccc5c(c4)OCO5)cc23)cc1 72336309 HTMYXMOZBLVZLA-UHFFFAOYSA-N 480.524 4.408 0 40 JIAB Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)ccc12 79189620 LQNKNPIPMYHOEL-BKMJKUGQSA-N 474.601 4.452 0 40 JIAB biogenic CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=Cc3cc(Br)ccc3N1[C@H]2C(=O)C(C)(C)C 103460226 CIOFOCGRLNTKHU-YDZRNGNQSA-N 459.384 4.050 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 106358004 CVOVFYLDEPVWBY-DVECYGJZSA-N 450.560 4.137 0 40 JIAB COC(=O)c1ccc(/C=C2/SC(=O)N(Cc3ccc(I)cc3)C2=O)cc1 215227522 UBEUEYDXKQAAHV-MHWRWJLKSA-N 479.295 4.314 0 40 JIAB COc1ccc(CCNc2ccc(S(=O)(=O)NCCC3=CCCCC3)cc2C(=O)O)cc1 217586715 XFHHRTPAXXUGOV-UHFFFAOYSA-N 458.580 4.217 0 40 JIAB COc1ccccc1[C@H](C)NS(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCCC2)c1 222866723 PECTZOMNZCLKPB-KRWDZBQOSA-N 462.637 4.473 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)c1 223136580 NGYNVIFYDFOEAX-QGZVFWFLSA-N 486.565 4.300 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC 223143432 JHNTXZLJJUAVBO-IAGOWNOFSA-N 477.399 4.169 0 40 JIAB COc1ccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1 223205637 VYQVGNQMGDOSRL-UHFFFAOYSA-N 466.603 4.336 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1ccco1)C(=O)NCc1nc(-c2ccccc2Cl)no1 223616185 CXYJFCYQJQULJQ-MOSHPQCFSA-N 462.893 4.379 0 40 JIAB COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224041611 OPBXJNOLEZJUPL-MRXNPFEDSA-N 462.974 4.068 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)s1 224121142 JVBDIUIHBFVVGP-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB CCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1 224386446 XMGRITMFTGXEFW-JOCHJYFZSA-N 458.574 4.499 0 40 JIAB CCc1ccc([C@H](C)NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)cc1 224756043 CCZPSSNXYJIARZ-QFIPXVFZSA-N 491.657 4.247 0 40 JIAB CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Cl)cc1Cl 225008900 RFEUYLLYHPYTBI-HNNXBMFYSA-N 453.366 4.324 0 40 JIAB CC[C@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 225038963 RJKJCMHJIWRBQX-GOSISDBHSA-N 458.609 4.314 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccccc1 225092678 FQPSZMUPXPZHQS-FQEVSTJZSA-N 452.576 4.385 0 40 JIAB C[C@@H](C(=O)NC1CCCCC1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 225173263 SFPQYEUHDCQLKI-SFHVURJKSA-N 454.542 4.353 0 40 JIAB CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(Br)cc1 225404833 ZRNCKKFWHLXRRG-IRXDYDNUSA-N 477.399 4.169 0 40 JIAB Cc1cccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 225755044 YUOHRWSKEGKJAH-BWAHOGKJSA-N 459.546 4.471 0 40 JIAB Cc1ccc(C2(C(=O)N3CCC[C@H](N(C)C(=O)Cc4ccccc4F)CC3)CCOCC2)cc1 257267605 MIAMROBFLNDMSZ-DEOSSOPVSA-N 466.597 4.265 0 40 JIAB CN(C)CC1(c2cccc(Nc3ccc(F)cn3)n2)CCN(CC(=O)Nc2ccccc2F)CC1 257303001 SFJNHIDNGOYMOP-UHFFFAOYSA-N 480.563 4.032 0 40 JIAB CC(=O)N1CCN([C@H]2CCN(Cc3ccc(C(C)(C)C)cc3OCc3ccccc3)CC[C@@H]2O)CC1 257322111 WEQOBCGQJYLWQF-NSOVKSMOSA-N 493.692 4.053 0 40 JIAB C[C@H](C(=O)N[C@H]1CC2(CCCCC2)Oc2ccccc21)N(c1ccc(F)c(F)c1)S(C)(=O)=O 260790560 DEGSLYOTYMZLCZ-IERDGZPVSA-N 478.561 4.462 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCC3CCCCC3)Oc3ccc(Cl)cc32)cc1 260844225 HVPSRYSRYRGRQK-JOCHJYFZSA-N 478.998 4.001 0 40 JIAB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2C)c1 408549046 WCRDKZLZCHUHRZ-UHFFFAOYSA-N 452.532 4.436 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)c1 408603950 GMMKMYDQFUIGRI-UHFFFAOYSA-N 471.966 4.441 0 40 JIAB Cc1c(Cl)cccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1=O 408664193 OAECZXLAXCWPMG-INIZCTEOSA-N 474.900 4.408 0 40 JIAB COc1ccccc1NC(=O)CCC(=O)OCC(=O)Nc1ccc(Br)c(Cl)c1 408666488 ZTAVSDXWWNXARN-UHFFFAOYSA-N 469.719 4.012 0 40 JIAB CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 409013306 UILDHHVZKBBQFK-PCXKXAPESA-N 499.541 4.350 0 40 JIAB NC(=O)c1ccc(Oc2ccc(C(=O)N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)cc2)cc1 521462820 XGCDOQZLOLNAHG-UHFFFAOYSA-N 487.600 4.079 0 40 JIAB Cc1ccc(CC(=O)N2CCO[C@@]3(C2)C(=O)N(Cc2cccs2)C[C@H]3c2ccccc2)cc1 585106714 GKTRVCXVBITCBD-RPLLCQBOSA-N 460.599 4.023 0 40 JIAB Cc1cc(Nc2nc(C)cc(C)n2)cc([C@H]2CCCN(C(=O)/C=C/c3c(C)nn(C)c3C)C2)n1 585291897 GUBTVJQMRBTXSU-GLCJEOIMSA-N 459.598 4.310 0 40 JIAB COc1cccc(CNC(=O)c2cccc3c2CN(CCC(C)C)CC(=O)NCCCCCO3)c1 643570447 AEAKMRJDGMAJPA-UHFFFAOYSA-N 481.637 4.152 0 40 JIAB Cc1ccc(C)c(CN2CCC3(CCCCOCCCNC(=O)[C@H](CC(C)C)NC3=O)CC2)c1 643581418 AKUKWYYFELOORD-VWLOTQADSA-N 471.686 4.123 0 40 JIAB O=C1[C@@H]2C=CC=C[C@@H]2N=C(CSc2nnnn2-c2ccccc2)N1c1cccc(C(F)(F)F)c1 1092776 SYYHPIXFGBYFLS-MOPGFXCFSA-N 482.491 4.329 0 40 JIAB CCCCCCNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cc(OC)c(OC)c(OC)c1 2103532 GGSSOHAHFTZPNA-OLLUBJOZSA-N 462.631 4.077 0 40 JIAB biogenic Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccco3)nc3c([nH]c4ccccc43)c2=O)c1 2720705 VKZXODWYLAXNHA-UHFFFAOYSA-N 458.543 4.485 0 40 JIAB CCc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)cc1 3280486 ISVIVRFKFCMGBR-UHFFFAOYSA-N 470.522 4.293 0 40 JIAB Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NCc2ccccc2Cl)cc1 3294170 CPFFOQYVRJRFBP-HSZRJFAPSA-N 454.979 4.080 0 40 JIAB CCCCCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1OC 3636463 ODHQENOEPDEJRD-JOCHJYFZSA-N 476.595 4.104 0 40 JIAB CCN(CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCc1ccccc1 6193425 RNXNUUUPUPEBNJ-UHFFFAOYSA-N 450.652 4.363 0 40 JIAB CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(OC)cc3)N3CCCCCC3)cc2c1 6198088 HONWDODZOYMEDX-VWLOTQADSA-N 472.593 4.099 0 40 JIAB CCOc1ccccc1NC(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1 8681759 DOSIRIXVKFAYNZ-IBGZPJMESA-N 487.564 4.094 0 40 JIAB CC(=O)N1CCc2cc(C(=O)[C@H](C)Sc3nnc(-c4cccs4)n3C[C@@H]3CCCO3)ccc21 8708617 IZDZRIKNEMEPEJ-KXBFYZLASA-N 482.631 4.458 0 40 JIAB Cc1c(S(=O)(=O)CCNC(=O)NCc2ccc(F)cc2)c2ccccc2n1Cc1ccccc1 8808565 YGZNGENKXMFUTH-UHFFFAOYSA-N 479.577 4.410 0 40 JIAB Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCCC4)cc(=O)c2c1 8869324 BKWXYEZZVMMMTP-OAHLLOKOSA-N 466.559 4.203 0 40 JIAB COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)cc1 8961534 DFWWLEFYWJHQJH-UHFFFAOYSA-N 452.532 4.370 0 40 JIAB COc1c2ccoc2nc2c(OC)c(OC[C@@H](OC(=O)c3ccccc3)C(C)(C)O)ccc12 8964604 YTGMVHUQLMKODT-LJQANCHMSA-N 451.475 4.374 0 40 JIAB biogenic COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(C)nc4c32)cc1OC 9266214 UUTZETUADQKWBJ-NRFANRHFSA-N 454.490 4.230 0 40 JIAB COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2cccc(OC)c2)cc(OC)c1 9439211 ZRQIHOFYDWOFIS-UHFFFAOYSA-N 477.542 4.142 0 40 JIAB CCC(=O)c1ccc(OCC(=O)Nc2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1 9508908 UJIWBZOQZALIAN-UHFFFAOYSA-N 452.532 4.122 0 40 JIAB Cc1cc(C(=O)[C@H](C)Sc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1Cc1ccco1 9546644 MTDIQJZSXJTYFD-SFHVURJKSA-N 473.620 4.289 0 40 JIAB Cc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)cc1S(=O)(=O)Nc1ccc(F)cc1 9612849 KGEPEDGYMOURNB-QHCPKHFHSA-N 483.565 4.328 0 40 JIAB Cc1ccc([C@@]2(c3ccccc3)NC(=O)N(CC(=O)c3ccc(N4CCCC4=O)cc3)C2=O)cc1C 9619355 DGJNWFFVHHXEDN-GDLZYMKVSA-N 481.552 4.109 0 40 JIAB Cc1cc(C)n2nc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(F)(F)F)c4)c3)nc2n1 9631948 UFVLAQSRNSLVIG-UHFFFAOYSA-N 454.412 4.265 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1C[C@H]1CCCO1)C(=O)Nc1ccc(Br)cc1 9634569 HMJYEHSUYQGBQY-RHSMWYFYSA-N 488.407 4.457 0 40 JIAB O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)Nc1nc2ccccc2[nH]1 9685392 UPRXHKNMZINYSX-UHFFFAOYSA-N 458.902 4.337 0 40 JIAB C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)C1=O 9766470 XCWZZXULNHXTNI-SANMLTNESA-N 470.554 4.293 0 40 JIAB C[C@@H](NC(=O)CSc1nnnn1-c1ccc(OC(F)(F)F)cc1)c1cccc(Cl)c1 9790817 MYNHYTGEVVPEGI-LLVKDONJSA-N 457.865 4.184 0 40 JIAB COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)cc1 9834029 HQADIKBGMONGFR-UHFFFAOYSA-N 485.993 4.112 0 40 JIAB C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ncc(Cl)cc1Cl 9962957 KENMKZKJOCUVEP-CYBMUJFWSA-N 465.337 4.203 0 40 JIAB COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NC[C@H](c2cccs2)N2CCCC2)cc1 10217593 SNHQNEXPNRLVLK-JOCHJYFZSA-N 499.658 4.149 0 40 JIAB Cc1ccc(OCCN(C)C(=O)C2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1 10294579 FEGAUVIUVGOCMR-UHFFFAOYSA-N 459.384 4.147 0 40 JIAB CC[C@@H](C)N(C(=O)CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1 11393926 PWKBEKBLBJTBBH-WIYYLYMNSA-N 490.695 4.221 0 40 JIAB C[C@@H]1CCCCN1C(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 11695892 RHLNRNQFRVVMTO-QGZVFWFLSA-N 455.605 4.403 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2Cc2ccccc2)S[C@@H](C)C3)cc1 11726569 AQXLTWDJFOWULW-INIZCTEOSA-N 495.626 4.236 0 40 JIAB COc1cc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)ccc1OCCC(C)C 12111602 BKGLIGVRFHQPKC-HSZRJFAPSA-N 451.519 4.072 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2Br)cc1OC 12507943 HGLIAMPGTPHBFB-UHFFFAOYSA-N 451.136 4.030 0 40 JIAB Cc1cccc(-n2nnnc2SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)c1C 12811145 VPQBNKKDXNDLTN-GOSISDBHSA-N 464.576 4.404 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC(C)(C)C)cc21 12875151 NXAZDOZTBUAKRJ-UHFFFAOYSA-N 457.958 4.319 0 40 JIAB CC1(C)Oc2ccc(C(=O)Nc3ccccc3F)cc2N(CC(=O)Nc2ccc(F)cc2)C1=O 12875484 CNPSURNLALFZFR-UHFFFAOYSA-N 465.456 4.360 0 40 JIAB CN(CC(=O)Nc1cc2c(cc1Cl)OCCCO2)CC(=O)Nc1c(Cl)cccc1Cl 12899584 WGJKZEGZCICXKE-UHFFFAOYSA-N 472.756 4.317 0 40 JIAB CN(C)S(=O)(=O)c1ccc(Br)c(C(=O)N[C@H](c2ccc(Cl)cc2)C2CC2)c1 12916118 RJJUEWPNXADFRX-SFHVURJKSA-N 471.804 4.234 0 40 JIAB COc1ccccc1NC(=O)CN(Cc1ccco1)S(=O)(=O)C1=Cc2ccccc2CC1 13015378 JLIUEIONWRIMEM-UHFFFAOYSA-N 452.532 4.046 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)CCCOc1ccc(C)cc1 13039287 XRLCUUDSXXDTCU-UHFFFAOYSA-N 460.596 4.366 0 40 JIAB COc1cc2c(cc1OC)CN(Cn1nc(COc3ccc(Cl)cc3)n(C)c1=S)CC2 13071215 IHWADXUAYNQNPL-UHFFFAOYSA-N 460.987 4.216 0 40 JIAB C[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)c2C(N)=O)C1 13113042 UUGPTNINBSBOMY-CYBMUJFWSA-N 467.620 4.161 0 40 JIAB O=C(COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1)Nc1ccc2c(c1)OCCO2 13578977 JZQLIIRYYHNLDS-UHFFFAOYSA-N 463.515 4.062 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccccc1C(=O)N1CCCCC1)S(C)(=O)=O 13682103 RWWBZNMTORHXQT-KRWDZBQOSA-N 478.014 4.068 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)NCc1ccc(COCC(F)(F)F)cc1 14099694 OSDSWIHVMOCDEO-UHFFFAOYSA-N 468.291 4.015 0 40 JIAB CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)CC2)cc1 14248338 LOVHWZRYNQJVMV-DEOSSOPVSA-N 487.666 4.147 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cnc4c(c3)c(C)nn4C)[C@H]2c2ccccc2OC)cc1 14251344 JJBVJYOLJYRSHI-BKMJKUGQSA-N 499.571 4.417 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1 16037799 XZOQYBOBLJGTSZ-QUMGSSFMSA-N 464.521 4.402 0 40 JIAB COc1cccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C)cc3)CC2=O)c1 16902740 WLUJDPGWQIDWQX-RBBKRZOGSA-N 471.557 4.314 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)c(=S)[nH]c2c1 16942405 TVDPMVZUKHIZHN-UHFFFAOYSA-N 493.972 4.477 0 40 JIAB C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(Br)cc1 17961362 BMANIRLVFARREJ-CQSZACIVSA-N 485.831 4.381 0 40 JIAB COc1cccc([C@H](c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)c1 19880284 CVBXLENWAWVSDU-RUZDIDTESA-N 479.646 4.325 0 40 JIAB COc1ccc([C@@H](C)NC(=O)C2CCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)CC2)cc1 20049544 JMSAKIMFJQMJHC-OAHLLOKOSA-N 485.433 4.421 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCN(Cc3nc4ccccc4n3C)CC2)cc1 20368340 TXADUGQYETXQRK-UHFFFAOYSA-N 475.618 4.005 0 40 JIAB C[C@@H]1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2N1S(=O)(=O)c1ccc(Cl)cc1 20448703 RKNTZQMLXWAKTM-LJQANCHMSA-N 496.032 4.442 0 40 JIAB CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N1CCc2[nH]c3c(Br)cccc3c2C1 20761658 PAMNJGUVIMOYKE-FQEVSTJZSA-N 454.368 4.270 0 40 JIAB biogenic CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1 20766581 HODWBKLQGQGZBH-UHFFFAOYSA-N 450.988 4.026 0 40 JIAB COc1ccc([C@@H](C)NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 22233822 BHSBLEYJXUXQHB-GOSISDBHSA-N 486.565 4.057 0 40 JIAB CC[C@H](NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22362527 DNUBCWIIWXZCJO-QHCPKHFHSA-N 482.602 4.475 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1)c1cccc(Cl)c1 22376858 MWEKKYWNANISQO-ACJLOTCBSA-N 471.804 4.133 0 40 JIAB O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccccc2Cl)cc1 22714119 RFKHQMXJAVADAC-OAQYLSRUSA-N 477.904 4.141 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)Cc1nnc(C(=O)NCc2ccc(F)cc2)s1 23145888 CJPHWYFMIQWRTR-UHFFFAOYSA-N 472.571 4.131 0 40 JIAB Cc1sc2nc(CN3CCN(C(=O)/C=C/c4ccc(-c5ccccc5F)o4)CC3)[nH]c(=O)c2c1C 23937051 KZBPLPWLAQRVGT-CSKARUKUSA-N 492.576 4.358 0 40 JIAB C[C@H]1CCc2c(sc3nc(SCC(=O)N4CCC(C(=O)Nc5ccccc5)CC4)nc(N)c23)C1 29356061 VGIMZGVBSDLWQN-HNNXBMFYSA-N 495.674 4.368 0 40 JIAB CC(=O)c1ccc(N2CCN(CCC(=O)Nc3ccccc3C(=O)c3ccccc3)CC2)c(F)c1 32870924 NVRXPQIJHKOPGR-UHFFFAOYSA-N 473.548 4.410 0 40 JIAB CC(=O)c1ccc(NC(=O)CSc2nnc3n(CCc4ccccc4)c(=O)c4ccccc4n23)cc1 32974865 HSSNQJITUXACAR-UHFFFAOYSA-N 497.580 4.220 0 40 JIAB O=C(CSc1nnc(CN2CCOCC2)n1-c1ccccc1)Nc1cc(Cl)cc(Cl)c1 33507971 PHPHZZPDLFAPEN-UHFFFAOYSA-N 478.405 4.137 0 40 JIAB CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCc3ccccc3)cc1)C(C(=O)OC)=C(C)N2 35227774 NOZHSCCJFCXVIV-FQEVSTJZSA-N 463.559 4.465 0 40 JIAB C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21 35288674 GWZMBEKBNUHZDM-PGRDOPGGSA-N 478.618 4.096 0 40 JIAB CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C 35304327 RXBIYKLYYDSVLZ-NRFANRHFSA-N 486.041 4.487 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)N[C@H](CC(C)C)c2ccccc2)S(C)(=O)=O)cc1Cl 36067597 PABHVXUMMOULSH-OXJNMPFZSA-N 453.004 4.407 0 40 JIAB CCN(CC)c1nc2nc(SCC(=O)Nc3ccc4c(c3)CCC4)n(C(C)C)c(=O)c2s1 38654801 MMVAPDBKDVAANC-UHFFFAOYSA-N 471.652 4.500 0 40 JIAB COc1ccc([C@@H]2CCCN2C(=O)CCCNC(=O)C23CC4CC(CC(C4)C2)C3)c(OC)c1 39983261 HNTCFAXGDLBXPS-OZZUTDSSSA-N 454.611 4.480 0 40 JIAB CCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1cc(C)ccc1OC 39985672 LUFBNHSCYAJPBZ-UHFFFAOYSA-N 454.548 4.445 0 40 JIAB O=C(Nc1ccc(Cn2ccccc2=O)cc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 40139023 GLYNRIRTSFBERK-SZBWURDLSA-N 459.590 4.043 0 40 JIAB CC(C)(C)[C@H](CN1CCc2ccccc2C1)NC(=O)C1CCN(C(=O)c2cccs2)CC1 40142746 YEYSFRPVYVFLHY-QHCPKHFHSA-N 453.652 4.190 0 40 JIAB Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4ccc(Cl)cc4Cl)[nH]c(=O)c32)cc1 40399513 PPBVWBJJEHTVRY-CYBMUJFWSA-N 458.305 4.193 0 40 JIAB COc1ccc(-c2cc3c(=O)n(Cc4nc(-c5ccccc5OC)oc4C)ccn3n2)cc1OC 64977527 LXIXUPSPNLJCTP-UHFFFAOYSA-N 472.501 4.201 0 40 JIAB Cc1cc(C)cc(-n2c(SCC(=O)NCc3ccc4c(c3)OCO4)nc3ccsc3c2=O)c1 67216818 HZALSHFOHNHSFI-UHFFFAOYSA-N 479.583 4.201 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccccc3C(F)(F)F)c2=O)c(C)c1 67218563 DQQRBDZBUBFYLK-UHFFFAOYSA-N 473.476 4.488 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3ccc(F)c(Cl)c3)n(CCC(C)C)c(=O)c2[nH]1 67238235 OEVHUVFFFMMIDM-UHFFFAOYSA-N 450.967 4.280 0 40 JIAB CC1(C)[C@H](Cc2cc(CN3CCN(c4ccccc4)CC3)on2)C[C@@H]1NC(=O)c1ccnc(Cl)c1 67890358 SRYXVXJJDSIEGC-YKSBVNFPSA-N 494.039 4.432 0 40 JIAB biogenic,in-vitro Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCNS(=O)(=O)Cc2ccccc2)c(C)c1 69517827 VNQKNJHUGHWTQK-UHFFFAOYSA-N 488.613 4.006 0 40 JIAB COc1ccc(-c2csc(CCNS(=O)(=O)c3ccc(Br)cc3)n2)cc1 72264878 ININLEXOSIZCHM-UHFFFAOYSA-N 453.383 4.102 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)C2)c(OC)c1 72341301 FRKDLPICBMEXAK-CQSZACIVSA-N 475.467 4.287 0 40 JIAB COc1ccc(Cn2cc(C(=O)NC[C@@H]3CCCN4CCCC[C@H]34)c3ccccc3c2=O)cc1 79192896 MWDYXKFEYGBVQJ-HFZDXXHNSA-N 459.590 4.053 0 40 JIAB biogenic O=C(OCc1nnc(-c2ccccc2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 89853098 SRASGLCZWKGFMF-UHFFFAOYSA-N 475.526 4.235 0 40 JIAB COc1cc(OC)c([C@H]2c3c(c4ccccc4oc3=O)O[C@@H]2C(=O)Nc2ccccc2)cc1OC 96115858 WMDRWROYIONUMG-DHLKQENFSA-N 473.481 4.350 0 40 JIAB biogenic CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)/C=C\c1ccc(OC(F)F)cc1OC(F)F 96820551 GIHUYDOWWGWOFT-NTMALXAHSA-N 465.403 4.188 0 40 JIAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(O)cc2)C(=O)N1c1cccc(C(F)(F)F)c1 102707531 KYZALOBKRFRTDX-PCCBWWKXSA-N 454.404 4.462 0 40 JIAB CCOc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2ccc(Cl)cc2)cc1 113933893 IYSLCRZRXXCZAY-UHFFFAOYSA-N 476.957 4.390 0 40 JIAB O=C(CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1 138228079 ZSFQZEOPWGCERK-UHFFFAOYSA-N 453.347 4.094 0 40 JIAB C[C@@H]1CNCCN1c1ccc(C(=O)Nc2cc(OC(F)(F)F)c(Br)cc2Cl)cn1 220397367 OOKVYPUUYRZIIK-SNVBAGLBSA-N 493.711 4.447 0 40 JIAB COc1ccc([C@@H]2[C@H](c3ccccn3)N=C3S[C@@H](C)CN32)cc1I 222583403 LMSYFVKCEOWMQG-MZPVMMEZSA-N 451.333 4.284 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1Cl 223068235 VBXWYFWDYMASKC-AWEZNQCLSA-N 453.764 4.035 0 40 JIAB CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N[C@H](CC)c1ccc2c(c1)CCCC2 223134858 RMIGZVYIGFWNOU-DNQXCXABSA-N 458.624 4.386 0 40 JIAB O=C(O)c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(O)cc2)c1 223869860 KSPWTIJZEYWDSZ-DHIUTWEWSA-N 456.527 4.453 0 40 JIAB COc1ccc(CCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NCC(C)C)cc1OC 224271943 XFPWMWNWOLKEOC-GOSISDBHSA-N 461.002 4.479 0 40 JIAB O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)NCc1ccccc1CN1CCCC1 224759998 OFZRKMBNPQPILK-UHFFFAOYSA-N 498.048 4.448 0 40 JIAB Cc1ccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c2ccccc2)cc1 225273949 UIADBZGZWJDDRP-NRFANRHFSA-N 478.599 4.475 0 40 JIAB CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(OC)cc1 225325539 CRGYLKHIAGZLGP-RUZDIDTESA-N 468.594 4.339 0 40 JIAB O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1 225584491 WHZXQVBKDDOCNE-DQEYMECFSA-N 486.576 4.408 0 40 JIAB CCOC(=O)c1ccc(NC(=S)N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl 225725022 JKWVSXDCCVEZEU-SFHVURJKSA-N 455.001 4.358 0 40 JIAB C[C@@H](NC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1)c1ccccc1 225957745 FQMNSLVSQZUUHM-OAQYLSRUSA-N 487.677 4.451 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N[C@H](C)CCc3ccccc3)C2)cc1Cl 408623114 OXOIQDMAADXMNP-UYAOXDASSA-N 479.042 4.277 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)cc1 408646011 SVORGQKZTJYUGN-OAQYLSRUSA-N 456.498 4.026 0 40 JIAB CCc1ccccc1N1C[C@@H](C(=O)Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)c(C)c2)CC1=O 408646171 VSQFQWVOPPQESO-HTILJSPASA-N 486.568 4.051 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC)c(=O)n2[C@H]1c1ccc(C)cc1 408831022 ZFKRBDVDHUFNOV-CVGPFBNFSA-N 497.016 4.159 0 40 JIAB O=C(c1ccc(Cl)cc1Cl)N1CCC(C(=O)N2CCN(c3ccccc3F)CC2)CC1 408972141 SPYYKORPBWRKHK-UHFFFAOYSA-N 464.368 4.334 0 40 JIAB COc1ccccc1N1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O 409055113 COBLCGWNYONYOA-SXGWCWSVSA-N 464.293 4.162 0 40 JIAB O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F 409073910 UMVPDXZNGXYEQH-UHFFFAOYSA-N 450.894 4.448 0 40 JIAB CC(C)(C)NC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 409076752 BRBPJZUVPVDKIQ-UHFFFAOYSA-N 473.820 4.208 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccccc1 409129567 GPJQWIAVFBYPQT-HNNXBMFYSA-N 457.987 4.482 0 40 JIAB CCc1ccc(O[C@H](C)C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2CC)cc1 409166197 BYPXITVGISHBCP-LJQANCHMSA-N 495.649 4.292 0 40 JIAB COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3Cl)CC2)c1 409316558 ZLYNTLSOHCGECY-UHFFFAOYSA-N 473.378 4.050 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)c(C)c1 409392192 PZZSAHSOCCMKSO-UHFFFAOYSA-N 450.560 4.462 0 40 JIAB Cc1ccc(C(=O)Nc2ccccc2C(=O)NCC(C)C)cc1S(=O)(=O)Nc1ccccc1 409412738 ZWYPCEJLDPRAHD-UHFFFAOYSA-N 465.575 4.434 0 40 JIAB O=C(CN1CCC[C@](O)(COc2ccc(Cl)c(Cl)c2)CC1)NCc1ccc(F)cc1 585273426 OAMMHWOEFYTQLA-JOCHJYFZSA-N 455.357 4.045 0 40 JIAB CCOc1ccccc1CN1CCCN(C(C)=O)c2ccccc2CN(C(=O)[C@H](N)CC(C)C)CC1 643555546 AYUICJKAOVXSIM-AREMUKBSSA-N 494.680 4.046 0 40 JIAB CO[C@@H]1C[C@H](C)CC=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C[C@@H]1O 1534679503 MRZKCQNXCIRSCQ-ZQUTZHGNSA-N 490.644 4.345 0 40 JIAB COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(C)c(Cl)c4)CC3)c(=O)oc12 644550 OSINLJVOPJTGKG-UHFFFAOYSA-N 491.769 4.488 0 40 JIAB COC(OC)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C(C)=O)cc3)C(=O)[C@@H]12 713919 SOEBERCJCTWLMN-OHTDUKGKSA-N 467.521 4.059 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2-c2ccccc2)cc1OC 832541 MMSBVAGXKDXXSN-UHFFFAOYSA-N 453.549 4.139 0 40 JIAB CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCC2)c2ccco2)cc1 901631 JCEDDOUBSLHBLZ-SANMLTNESA-N 485.544 4.060 0 40 JIAB CCn1cc(CN(C)C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)n2)c(C)n1 901706 ZVPDLLFPNIEVSV-UHFFFAOYSA-N 455.531 4.499 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(OC)cc3)S(=O)(=O)c3ccccc3)cc2c1 918574 NXTBKSXGUMFNAG-UHFFFAOYSA-N 478.570 4.327 0 40 JIAB COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3ccc(C)cc3[nH]c2=O)cc1 926206 WCQYLERCDILKDH-UHFFFAOYSA-N 498.562 4.221 0 40 JIAB Cc1ccc2c(c1)c1nnc(SCC(=O)Nc3cccc(Cl)c3C)nc1n2CC(=O)O 1331107 APIKBBZFIQZCFM-UHFFFAOYSA-N 455.927 4.065 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccc(OC)cc3)cc2)nnc1-c1ccncc1 1342398 CHUHVQNDBCAXFW-UHFFFAOYSA-N 488.573 4.352 0 40 JIAB C[C@](O)(CS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)Nc1ccc(C(F)(F)F)cc1 1391975 PKMGQHJRRQPUPG-INIZCTEOSA-N 456.269 4.176 0 40 JIAB COc1ccc(OC)c(N(CC(=O)Nc2cc(C)cc(C)c2)S(=O)(=O)c2ccccc2)c1 1435756 RUPMNBLMVKLPEO-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB CCCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2OC)C1=O 2096911 LMQBFKAKFQKRFJ-OFVILXPXSA-N 461.562 4.060 0 40 JIAB biogenic COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(C4CCCCC4)CC(=O)N32)cc1OC 2103007 FZCAYKAAJHLYPE-CUNXSJBXSA-N 473.573 4.203 0 40 JIAB biogenic COc1ccc(Cl)cc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 2637025 UAARYKRQCPEGGE-UHFFFAOYSA-N 462.930 4.317 0 40 JIAB COCCn1c(SCC(=O)NCCC2=CCCCC2)nc2sc3c(c2c1=O)CCCC3 2655223 VUMVQJISGBSDTI-UHFFFAOYSA-N 461.653 4.082 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2[C@@H]1c1cccs1 2665766 NQWPTMQTRXCKPQ-CFINBHSISA-N 479.410 4.167 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3597846 IEWSHNBYPYOHOI-UHFFFAOYSA-N 456.907 4.072 0 40 JIAB Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O1 4823940 JBKOOOQHHFBZJW-UBFVSLLYSA-N 493.567 4.066 0 40 JIAB Cc1ccc(C)c(OC[C@H](O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1 8431536 YJOMFNKGKHAQLT-HSZRJFAPSA-N 472.585 4.205 0 40 JIAB O=C1N[C@@]2(CCCc3sccc32)C(=O)N1CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1 8882139 TWZAMLNYGLJYRI-RUZDIDTESA-N 469.582 4.332 0 40 JIAB O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)N1CCN(c2ccc(O)cc2)CC1 8965781 BLTHUXBMZQPJHK-VGOFMYFVSA-N 498.004 4.208 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)ccc2C)cc1 9157173 JDKLJUOKTRHBTE-FQEVSTJZSA-N 499.614 4.109 0 40 JIAB Cc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)cc2C)cc1 9237245 GGNHLRFUPRAQCH-ROUUACIJSA-N 458.385 4.364 0 40 JIAB C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccc5c(c4)OCO5)cs3)cc2)C1 9367960 DGBCQTXJVLGDDG-HOTGVXAUSA-N 499.614 4.458 0 40 JIAB Cc1ccn2c(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)c(-c3cccs3)nc2c1 9468541 GMHHIKPLGZBVEQ-MRXNPFEDSA-N 474.542 4.134 0 40 JIAB C[C@@H]1CC(=O)c2c(OCC(=O)Nc3cccc(S(=O)(=O)N(C)c4ccccc4)c3)ccc(F)c21 9577224 IKTGSAUNSDQFSO-MRXNPFEDSA-N 482.533 4.358 0 40 JIAB COc1ccc2c(c1)c(CC(=O)OCC(=O)NC(C)(C)C)c(C)n2C(=O)c1ccc(Cl)cc1 9584436 RIKZCHBSXWAJGE-UHFFFAOYSA-N 470.953 4.301 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4cccc(OC)c4)CC3=O)cc2)cc1 9591015 QJYQIHKHXAVFQZ-IBGZPJMESA-N 475.497 4.275 0 40 JIAB CC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c(=O)c3oc4ccccc4c32)cc1 9603238 YYZHVNMZRMBYEN-UHFFFAOYSA-N 467.481 4.048 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccc(NC(=O)c2cccs2)c1 9690313 RTTPEHFISCEWQM-UHFFFAOYSA-N 455.561 4.037 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(OC)cc1)cn2Cc1cccc(OC)c1 9859006 OYRWTYMONPBCDM-UHFFFAOYSA-N 479.554 4.299 0 40 JIAB COC(=O)c1ccc2c(=O)n(CC(C)C)c(S[C@H](C)C(=O)N[C@H](C)CCc3ccccc3)nc2c1 10438110 COFVWTXMWCFISA-RTBURBONSA-N 495.645 4.457 0 40 JIAB C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CC=C(c2c[nH]c3ccccc23)CC1 11073510 UUXHPCAWTLJGTF-OAHLLOKOSA-N 452.352 4.365 0 40 JIAB CCn1/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)sc2cc(C)ccc21 11726367 IPJFUWYIAYBJNS-LRDZBDLTSA-N 457.621 4.193 0 40 JIAB CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NCc3ccc(Cl)c(Cl)c3)cc1O2 12408141 ZBNHDZQURPKAOM-UHFFFAOYSA-N 491.371 4.035 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1cccs1)N(C(=O)Cn1nnc(-c2cccs2)n1)C1CCCCC1 12470677 VFVVVEHVRGGKGQ-FQEVSTJZSA-N 486.667 4.280 0 40 JIAB COc1ccc(C2=NN(C(=O)CSc3nnc(-c4cccnc4)o3)[C@@H](c3ccco3)C2)cc1 12550325 ZDUMWDZAMNXZDL-LJQANCHMSA-N 461.503 4.203 0 40 JIAB Cc1c(-c2ccccc2)oc2c(C(=O)Nc3cccc(S(=O)(=O)NC4CC4)c3)cccc2c1=O 12747512 QBGFVNANFFTMCB-UHFFFAOYSA-N 474.538 4.461 0 40 JIAB CCn1c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)nnc1-c1ccccc1 12792925 RZVPPTODIFCUTJ-LJQANCHMSA-N 450.564 4.192 0 40 JIAB CCN(Cc1cccc(F)c1)C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1 12802418 IYNPQINECZYGPT-SFHVURJKSA-N 460.600 4.466 0 40 JIAB CNC(=O)CN(c1cc(OC(C)C)c(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 12856482 JWSZUYCUHUVUJV-UHFFFAOYSA-N 465.786 4.375 0 40 JIAB COc1ccc(OC)c([C@@H]2CCCN2C(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1 12926195 GLOXIJQCWVRQAJ-DEOSSOPVSA-N 486.634 4.085 0 40 JIAB Cc1ccc(-c2csc3[nH]c(SCC(=O)NCc4ccc5c(c4)OCO5)nc(=O)c23)cc1C 12986832 LKGYSMINLUEYEA-UHFFFAOYSA-N 479.583 4.406 0 40 JIAB C[C@@]1(c2cc3ccccc3o2)NC(=O)N(Cc2nnc(-c3ccccc3Br)o2)C1=O 12991060 LGZZRHGVPCRRRK-NRFANRHFSA-N 467.279 4.213 0 40 JIAB CNC(=O)[C@H]1CN(C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)c2ccccc2O1 13114254 ZRRRZPGLIRWPRF-XMMPIXPASA-N 457.505 4.447 0 40 JIAB CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13495465 QFIAJJXIDJERQE-ZCYQVOJMSA-N 472.593 4.004 0 40 JIAB COCCn1nnnc1[C@@H](C(C)C)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O 13499106 CIECEVFHHVQKLY-HSZRJFAPSA-N 480.638 4.239 0 40 JIAB CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cccc(NC(C)=O)c4)n12)CCCC3 13499936 BFJNOOCZKHTEAN-UHFFFAOYSA-N 480.619 4.469 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F)c1ccco1 13506977 BJDRZDZCPSUSDG-XMMPIXPASA-N 481.499 4.121 0 40 JIAB CC(=O)N(c1nc(COC(=O)[C@H](C)n2c(=O)oc3ccccc32)cs1)c1ccccc1F 14165915 IMYIKYBWVDJWCV-ZDUSSCGKSA-N 455.467 4.179 0 40 JIAB CSc1ncc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)n1-c1ccc(F)cc1 14672481 ASWBTCFWRJWVTK-UHFFFAOYSA-N 480.521 4.204 0 40 JIAB S=C(NC[C@@H]1CCCO1)Nc1ccc(Oc2ccc(NC(=S)NC[C@H]3CCCO3)cc2)cc1 15980496 MZLGWAHWBUHCKY-SZPZYZBQSA-N 486.663 4.410 0 40 JIAB CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)c2cc(=O)[nH]c3ccccc23)c1 16039576 GQOTVHHHMDHPMW-UHFFFAOYSA-N 477.542 4.004 0 40 JIAB O=C(O)c1cc(Br)cc(Br)c1NC(=S)NC(=O)C(Cl)(Cl)Cl 16383287 OBTINNLLVXNSCJ-UHFFFAOYSA-N 499.395 4.093 0 40 JIAB COCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(Br)ccc1OC 16750503 PBNBUVAGPSULJQ-IBGZPJMESA-N 458.308 4.146 0 40 JIAB COc1ccc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2ccc(C)cc2C)cc1 17026118 MZBSZMFGJLMAQY-UHFFFAOYSA-N 453.506 4.187 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(F)ccc3C)cc2)cc1 20020520 ZRQYABWAONVVAD-UHFFFAOYSA-N 458.511 4.351 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(C)cc2)c2ccccc2)cc1OC 20460187 YANCOKNFHULTGZ-IBGZPJMESA-N 468.575 4.085 0 40 JIAB C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(NC(=O)c2cccc3ccccc23)s1 20486310 FVCAWRNADXWWGR-CQSZACIVSA-N 450.545 4.084 0 40 JIAB CC(C)(C)c1ccc(C(=O)Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1 20984128 SPICENICMKQXEN-UHFFFAOYSA-N 457.606 4.450 0 40 JIAB O=C(c1cc(-c2ccccn2)nc2ccccc12)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22309807 OLGFHUIDBLAPNC-UHFFFAOYSA-N 482.569 4.366 0 40 JIAB COCCn1c(C)cc(O)c([C@@H](c2cccc(Cl)c2)N2CCN(c3ccc(F)cc3)CC2)c1=O 22697663 YEGJMYNMKDWJKF-RUZDIDTESA-N 485.987 4.213 0 40 JIAB O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccccc1 22715572 HQNYWNQDKGHRMY-UHFFFAOYSA-N 479.005 4.429 0 40 JIAB Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)nc1 23078059 ITMWLEOGBKYASB-UHFFFAOYSA-N 461.893 4.102 0 40 JIAB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCNC(=O)c1cccs1 23261816 RWNXIMHLOSVSGX-UHFFFAOYSA-N 458.561 4.421 0 40 JIAB O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2csc(COc3ccc(F)cc3)n2)CC1 23967869 PUDLIDVYSONUGG-UHFFFAOYSA-N 488.031 4.083 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)CC1 24611597 YGIYAXLQMZIYJF-UHFFFAOYSA-N 497.661 4.192 0 40 JIAB COCCn1c(SC[C@H](O)COCc2ccc(OC)c(OC)c2)nc2cc(Cl)ccc21 24828814 YFOXJPZRTMKVNV-QGZVFWFLSA-N 466.987 4.023 0 40 JIAB CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccccc1N1CCN(c3ccccn3)C[C@@H]12 25184738 LWWHUNKVRHOMNR-BVAGGSTKSA-N 457.965 4.395 0 40 JIAB CCc1ccc(Cl)c(CC)c1NC(=O)CN(C)CC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 32860163 SQGPYJIVTAGPLT-INIZCTEOSA-N 471.001 4.099 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCCC(=O)N[C@@H](C)c4ccccc4)nnc23)c1 32870850 VDUINRXBORCZBN-SFHVURJKSA-N 499.596 4.402 0 40 JIAB COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1-n1cc(Br)cn1 32926310 JSFFDPMMFDTKCA-UHFFFAOYSA-N 487.173 4.207 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C)c2C)Cc2ccccc2)cc1C 35335049 YQOACLTZTQAWKK-UHFFFAOYSA-N 452.576 4.450 0 40 JIAB CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(C/C=C/c4ccccc4)CC3)c2c1 36369959 HKSFQRSIIMGMLD-QLUGYHCRSA-N 460.578 4.219 0 40 JIAB biogenic CCc1nn2c(ncc3c(=O)n(NC(=O)c4ccc(Cl)cc4)ccc32)c1-c1ccc(F)cc1 40396829 ZAWURYXEPJGJHB-UHFFFAOYSA-N 461.884 4.450 0 40 JIAB Cc1cc(I)ccc1NS(=O)(=O)c1ccc(Br)cc1 40414079 WWXLXLRWDWMVKZ-UHFFFAOYSA-N 452.111 4.163 0 40 JIAB COc1ccccc1CNC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 44792710 AOWJUAOZVLIULG-UHFFFAOYSA-N 452.576 4.132 0 40 JIAB COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)CNCc2ccccn2)sc2c1CCC2 57311635 SQBXTMWVERPONP-UHFFFAOYSA-N 470.982 4.274 0 40 JIAB COc1ccc(-c2noc(CN3CCN(c4ncnc5sc6c(c45)CC[C@@H](C)C6)CC3)n2)cc1 57352343 VMTYATXXYYJHRM-MRXNPFEDSA-N 476.606 4.197 0 40 JIAB Cc1ccc(-n2c(=O)c3sccc3n(CC(=O)Nc3ccc(F)c(Cl)c3)c2=O)c(C)c1 57493007 NANNFVAZNWJYGT-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3ccc4nn(-c5ccc(OC)c(Cl)c5)nc4c32)ccc1O 96231754 MTMNUQPDGVLIIK-CQSZACIVSA-N 450.882 4.271 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc3c4ccccc4nc(Cc4ccccc4)n23)cc1 100453506 FIIOFPYQCQOFKA-UHFFFAOYSA-N 469.570 4.285 0 40 JIAB Cc1ccc(-c2c(C)sc(NC(=O)[C@H]3[C@@H]4CC[C@H](O4)[C@@H]3C(=O)O)c2C(=O)OC(C)C)cc1 100489165 IMDMMHSHFQTNPS-CAMMJAKZSA-N 457.548 4.414 0 40 JIAB CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(OC)ccc21 100821077 WHJYXUQSBXIHCN-IZHYLOQSSA-N 481.599 4.298 0 40 JIAB O=C(COc1ccc(Cl)cc1N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1CCCc2ccccc21 102264161 MELXXMFNEBWGIV-OALUTQOASA-N 452.938 4.378 0 40 JIAB O=C(CN1CCCC[C@@H]1c1nc2ccccc2s1)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1 103285360 KXKNIYVDSZRZIK-PZJWPPBQSA-N 475.680 4.172 0 40 JIAB Cc1ccc(NC(=O)NC[C@@H]2CCCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)C2)cc1 106531957 CHADOWLPNHLXKW-AKHKVZJXSA-N 452.643 4.302 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 222681450 FMVCBMLJJOKFCS-GOSISDBHSA-N 466.559 4.366 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(CC)cc1Br 222971162 QQLWJODWPRVAJA-OAHLLOKOSA-N 465.363 4.083 0 40 JIAB COCCCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc(C(=O)OC)c2)o1 223079762 BMPOVKVTLXGQDK-YADHBBJMSA-N 451.548 4.137 0 40 JIAB CC[C@@H](C(=O)NC(C)(C)C)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2C1=O 223213672 GJYDJGSRIZFOEG-QHCPKHFHSA-N 477.605 4.093 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 223857346 IAFZAYXLRJUYJX-GOSISDBHSA-N 496.007 4.192 0 40 JIAB CCCOc1ccccc1CCCNS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223885264 KVZUCNSFGYKZFN-UHFFFAOYSA-N 495.026 4.144 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCOc1ccc(Cl)cc1 224100667 HATDQLJKJUAKOV-UHFFFAOYSA-N 450.988 4.022 0 40 JIAB CC[C@@H](C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 224631881 JLZNFRYESSWPIZ-QFIPXVFZSA-N 498.476 4.450 0 40 JIAB Cc1cc(C)cc(N(Cc2ccc(C(=O)NCCOCc3ccccc3)cc2)S(C)(=O)=O)c1 224658927 PEGRSWPFLOJAGB-UHFFFAOYSA-N 466.603 4.216 0 40 JIAB CC(C)c1ccccc1N(CCCC(=O)NCCOc1ccc(Cl)cc1)S(C)(=O)=O 224838777 AUHRRWLOORMRPX-UHFFFAOYSA-N 453.004 4.205 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c2ccccc2O1 224972082 FXQFWHRIYQRPTL-LJQANCHMSA-N 495.439 4.414 0 40 JIAB COCCn1c(C)cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC)c(NC(C)=O)c2)c1C 225317877 HWEUUXRGROXYRV-DQEYMECFSA-N 493.633 4.290 0 40 JIAB COc1ccc(OC)c([C@H](C)NC(=O)[C@@H](C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c1 225741265 XCONCUDMWBOSAY-QWHCGFSZSA-N 475.394 4.043 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)CCc1nc(-c2ccc(I)cc2)no1 225840678 HONYSSJZMBPVBS-CYBMUJFWSA-N 459.287 4.252 0 40 JIAB CN(C)C(=O)c1sc2nc([C@H]3CCCCN3C(=O)CCCN3CCCCCC3)ccc2c1N 257266046 MBILINPKRHLSTL-HXUWFJFHSA-N 471.671 4.290 0 40 JIAB O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCCn2cccn2)C1)N1CCCCC1 257281632 OQESIKVKCGTIDC-SANMLTNESA-N 487.044 4.407 0 40 JIAB COc1ccc([C@H]2CN(C(C)=O)[C@@H]3CCN(Cc4cccc(Oc5ncccn5)c4)C[C@H]23)cc1 257317655 VKQFSQZBTCAXJQ-TWJOJJKGSA-N 458.562 4.114 0 40 JIAB CN(CCc1ccccc1)c1ncc(C(=O)NS(=O)(=O)c2ccccc2)c(CC2CCCC2)n1 257337276 YSCXMOOVUUHAAC-UHFFFAOYSA-N 478.618 4.007 0 40 JIAB Cc1cc(C)n(CCCC(=O)N2CCCC[C@@H]2C2CCN(C(=O)Cc3ccccc3F)CC2)n1 257338118 YVYLWQZAMQFFFZ-RUZDIDTESA-N 468.617 4.282 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(F)cc3F)c(Cl)c2)cc1 408635453 BMCQDKRUKXHNKK-UHFFFAOYSA-N 482.892 4.445 0 40 JIAB C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)Nc4ccc(Br)cc4)c3)C(=O)[C@H]2C1 408654832 BTKYHPOZQBBSFK-UAOJZALGSA-N 499.361 4.170 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3c(CC)cccc3CC)C2)cc1 408669493 WFPLXJDSACWLSU-JOCHJYFZSA-N 494.588 4.303 0 40 JIAB CCOc1ccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 409057150 IXKLQRIUBTVTIY-UHFFFAOYSA-N 456.539 4.362 0 40 JIAB CC(=O)Oc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1 409177942 HMKXAVCNAJBEDU-UHFFFAOYSA-N 491.883 4.414 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(Br)c(C)c3)n2C)cc1 409346704 PJHVVPZMTFBHAS-UHFFFAOYSA-N 477.384 4.204 0 40 JIAB Cc1ccccc1CCc1nc(N2CCC[C@@H]2c2ccc(Cl)cc2)ncc1C(=O)NCCO 585266654 JZCCWEQHGQJSLB-XMMPIXPASA-N 464.997 4.287 0 40 JIAB Cc1nn(C)c(C)c1CCC(=O)N1CCOCCOc2ccc(F)cc2Cc2cccc(c2)C1 643581989 MKKXCPBTBKKOHG-UHFFFAOYSA-N 465.569 4.137 0 40 JIAB O=C(c1c(C(F)F)nc2cnccn12)N1CCOc2c(Cl)cc(Br)cc2C1 1603475254 NNAIPBTWJMLFDK-UHFFFAOYSA-N 457.662 4.118 0 40 JIAB O=C(Nc1ccc(F)c(Cl)c1)C1CCN(S(=O)(=O)[C@H]2C[C@@H]2c2cccc(F)c2)CC1 1654247681 WKQSYYVXWUBBOK-XLIONFOSSA-N 454.926 4.155 0 40 JIAB CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)s1 670684 CYMOFTQKAOJXOJ-UHFFFAOYSA-N 487.390 4.226 0 40 JIAB CCOc1ccccc1-n1c(CNc2ccc(F)cc2)nnc1SCC(=O)NCc1ccco1 905110 QFEATUPBPMFOCL-UHFFFAOYSA-N 481.553 4.419 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)NCc3ccccc3)n2C[C@H]2CCCO2)cc1Cl 915575 RWHYCEZHOLYCFC-HXUWFJFHSA-N 486.041 4.440 0 40 JIAB COc1ccc(N(C(=O)c2cnccn2)[C@@H](C(=O)NC2CCCCC2)c2ccccc2)cc1OC 921644 YMCCMFKTVZBWJA-RUZDIDTESA-N 474.561 4.331 0 40 JIAB CCN1CCC[C@H]1CN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1 1336029 MOPIUCRRIJJCJH-NRFANRHFSA-N 496.995 4.471 0 40 JIAB COc1ccc(-c2noc([C@@H]3CCCN(S(=O)(=O)c4cccc(Cl)c4C)C3)n2)cc1OC 1362951 MWIOKERQVQVSNR-MRXNPFEDSA-N 477.970 4.284 0 40 JIAB CC[C@]1(C[C@@H]2C[C@]3(C(=O)OC)c4[nH]c5ccccc5c4CCN3C2=O)COC2(CCCCC2)O1 1647554 FFJBQYHVEXRFKH-BOVDGQEDSA-N 466.578 4.187 0 40 JIAB CC(C)OCCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(Cl)cc2)C1=O 2104864 NHYPCBFCPWDXCT-DHLKQENFSA-N 465.981 4.321 0 40 JIAB biogenic CCOC(=O)CNC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 2399334 TZCDFJRCIUFNIJ-UHFFFAOYSA-N 482.606 4.012 0 40 JIAB CCOc1cc(C=O)c(Br)c(Br)c1OCC(=O)NCCc1ccccc1 2767275 CBTXZWUSLNFQTR-UHFFFAOYSA-N 485.172 4.161 0 40 JIAB CN(Cc1ccnn1C)C(=O)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl 2791972 WGWAFYZHXUXUBO-UHFFFAOYSA-N 454.865 4.136 0 40 JIAB CCCCNC(=O)CC[C@@H]1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O 2967018 HHCTWBNGIHASED-FQEVSTJZSA-N 452.555 4.414 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2c3c(nc4ccccc24)CC[C@H](C)C3)c(=O)n(-c2ccccc2)n1C 3228388 ZEKIKUACOIFMJM-HKUYNNGSSA-N 498.583 4.341 0 40 JIAB Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1Cc1ccc2c(c1)OCO2 3441559 DXEZQJYMFGDSQW-UHFFFAOYSA-N 461.543 4.104 0 40 JIAB aggregator COc1cccc(NC(=O)[C@@H](Sc2nnnn2-c2cc(C)ccc2OC)c2ccccc2)c1 3491326 UUWZSKGMDDBAPJ-QFIPXVFZSA-N 461.547 4.460 0 40 JIAB CCCOc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 4325733 NQPPPVRLHXBNOG-SDHOMARFSA-N 474.513 4.241 0 40 JIAB COC(=O)c1ccc(CSc2nnc(NC(=O)COc3ccc4c(c3)CCC4)s2)cc1 8825913 WEYAUBHSIPIOQH-UHFFFAOYSA-N 455.561 4.123 0 40 JIAB Cc1c(Cl)cccc1NC(=O)Cn1c(=O)c2c(ncn2CCC(C)C)n(Cc2ccccc2)c1=O 8826028 IBNCSIYQOHXFIQ-UHFFFAOYSA-N 493.995 4.055 0 40 JIAB COc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 8830984 DDVZIKAHVVYRBZ-UHFFFAOYSA-N 461.499 4.401 0 40 JIAB COc1ccccc1CNC(=O)Cc1csc(SCC(=O)Nc2ccc(Cl)cc2)n1 8852358 GPRXUYPRFUNPMA-UHFFFAOYSA-N 461.996 4.395 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=NN21 9013258 BFYBFBJZRGSEEE-MYDTUXCISA-N 473.891 4.241 0 40 JIAB CCn1cc2nc(SCC(=O)Nc3cc(C)cc(C)c3)n(Cc3ccc(OC)cc3)c(=O)c2n1 9299886 LDUVINSXRGQERF-UHFFFAOYSA-N 477.590 4.017 0 40 JIAB COc1ccc2[nH]cc(CCNC(=O)Cc3c(C)c4cc(Cl)c(OC(C)=O)cc4oc3=O)c2c1 9435268 OHNJJVGGNCIBCM-UHFFFAOYSA-N 482.920 4.071 0 40 JIAB COc1cccc(NCc2nnc(SCC(=O)Nc3cc(C)on3)n2C2CCCCC2)c1 9467938 IRHAJWONIFJDTB-UHFFFAOYSA-N 456.572 4.431 0 40 JIAB Cc1cc(C)n2nc(C(=O)OCc3cc(Br)cc4c3O[C@@H](c3ccccc3)OC4)nc2n1 9586771 PBIHWZPJKQGFCD-QFIPXVFZSA-N 495.333 4.468 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)Nc1ccc(F)c(F)c1 9831318 IYGPSYLQPSPGTA-UHFFFAOYSA-N 477.446 4.081 0 40 JIAB O=C(COc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1c1ccc2c(c1)OCO2)N1CCCC1 9847383 FABSUPBQVCNSLQ-AREMUKBSSA-N 471.513 4.188 0 40 JIAB CC(C)(C)c1ccc(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccc(Cl)cc3)CC2)cc1 9849562 IHZVCVBKMUKYBL-UHFFFAOYSA-N 475.984 4.124 0 40 JIAB O=C(CN1CCC(C(=O)Nc2ccccc2)CC1)N[C@@H](c1ccc(F)cc1)c1cccs1 9870322 IJYVGNNTHLRDDN-DEOSSOPVSA-N 451.567 4.444 0 40 JIAB COc1cc(C(=O)n2nc(NCc3cccs3)nc2NCc2cccs2)cc(OC)c1OC 9907570 KAJSAYXPJHDIDU-UHFFFAOYSA-N 485.591 4.340 0 40 JIAB CC(C)(C)c1ccc(N(CC(=O)Nc2ccccc2C(=O)NCc2ccccc2)S(C)(=O)=O)cc1 10330370 IZRUJSGAYSXJEL-UHFFFAOYSA-N 493.629 4.319 0 40 JIAB CCOc1ccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2ccccc2)cc1 10449697 YTLSSZVCRCOGMK-LJQANCHMSA-N 450.560 4.258 0 40 JIAB Cc1nc(CSc2ccccc2C(=O)OCC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1 11596552 HKNCYCMMVCJFPR-UHFFFAOYSA-N 485.606 4.389 0 40 JIAB O=C(Cn1nc(-c2cccs2)c2sc(N3CCOCC3)nc2c1=O)c1ccc2c(c1)CCCC2 11666273 ITVBVEAIBQHLBZ-UHFFFAOYSA-N 492.626 4.180 0 40 JIAB CCN(Cn1nc(-c2ccc(Cl)cc2)n(-c2ccc(C)cc2)c1=S)[C@@H]1CCS(=O)(=O)C1 12555486 NEZUUJPYJOVKMG-HXUWFJFHSA-N 477.055 4.499 0 40 JIAB COc1ccc(-n2c(SCC(=O)N(CCC(N)=O)c3ccc(F)cc3)nc3ccccc32)cc1 12627814 RDQZBTCSCCOWLP-UHFFFAOYSA-N 478.549 4.174 0 40 JIAB CCOC(=O)c1sc(N(Cc2ccc(F)cc2)C(=O)[C@@H]2COc3ccccc3O2)nc1C 12795344 URBOMJVLYOEGQW-IBGZPJMESA-N 456.495 4.141 0 40 JIAB COC(=O)C[C@H](NC(=O)c1sc(-c2ccccn2)nc1C)c1ccc(Br)cc1 12874138 NHOJDWUWEAWHEY-INIZCTEOSA-N 460.353 4.310 0 40 JIAB O=C(OCc1cc(F)cc2c1O[C@@H](c1ccccc1)OC2)c1cccc(N2CCCS2(=O)=O)c1 12889703 HJRNBYBALTUGIM-VWLOTQADSA-N 483.517 4.330 0 40 JIAB COC(=O)c1sc(NC(=O)CN[C@H](c2ccccc2)c2cccs2)c(C(=O)OC)c1C 12918264 GMJVSMLLJJCGRM-GOSISDBHSA-N 458.561 4.009 0 40 JIAB O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C1CCN(c2nc3ccccc3o2)CC1 12923286 APQRZZMDQHZBKY-UHFFFAOYSA-N 488.997 4.121 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c1 13114744 QRABNFRYMDRIDL-UHFFFAOYSA-N 483.040 4.053 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCCC4)c3)o2)cc1 13135156 KPAINOZBOCUCCG-UHFFFAOYSA-N 486.619 4.204 0 40 JIAB CCOc1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC2CCCC2)c2ccco2)cc1 13506049 OQPVVZYKLLWISV-XMMPIXPASA-N 495.601 4.303 0 40 JIAB Cc1ccc(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(F)cc2)cc1 13506601 JBRLRSQJQBFPJQ-RUZDIDTESA-N 477.536 4.290 0 40 JIAB CCOc1ccc(NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3N2C(=O)Nc2cccc(Cl)c2)cc1 13540795 JPVSUTWMMPHMLO-BHDDXSALSA-N 484.984 4.411 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(F)cc1 13610190 PHBSIKUPJRGMOP-JYFHCDHNSA-N 492.547 4.284 0 40 JIAB COc1ccc(-c2coc3cc(OCC(=O)Nc4ccc(Cn5cncn5)cc4)ccc3c2=O)cc1 13693580 OSQATEWUBOQFGP-UHFFFAOYSA-N 482.496 4.126 0 40 JIAB biogenic CCn1c(CN2CCC[C@H](C(F)(F)F)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 16591384 BSFMLGRHEWZPKD-INIZCTEOSA-N 458.550 4.005 0 40 JIAB COC(=O)c1sc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)nc1C 16750215 JTFZJNCDACXHDC-QGZVFWFLSA-N 468.437 4.373 0 40 JIAB Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1 17011879 YLPHFARCIZWHQZ-UHFFFAOYSA-N 461.888 4.283 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)c1ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc1)CC2 17064830 QRHTZVYSGQSIHJ-UHFFFAOYSA-N 480.586 4.036 0 40 JIAB COc1cccc(OCc2nnc(SCC(=O)Nc3ccccc3Br)o2)c1 17227462 XZEYCZMEQXWHJZ-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCCC2 17297543 VFBVLYZFGRVKFY-UHFFFAOYSA-N 476.620 4.231 0 40 JIAB O=[N+]([O-])/C(=C\Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(Br)cc1 18153498 VMEREVLFAMYVCC-NTEUORMPSA-N 467.219 4.309 0 40 JIAB COc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Br)c3)o2)cc1 19929320 NAAZWABLLQYSST-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB CC(C)Oc1ccc(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)cc1 19932385 UICLXUOPTQBVIE-RUZDIDTESA-N 486.678 4.197 0 40 JIAB CCCCCCOc1ccc(N2C(=O)C[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2=O)cc1 20033134 IFEGAKSFXFLWRL-QHCPKHFHSA-N 468.594 4.469 0 40 JIAB COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2C)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 21270115 FPWSVEDPNXKPEG-LDADJPATSA-N 493.497 4.225 0 40 JIAB O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCN(Cc2nc(-c3cccs3)no2)CC1 22309774 XHICOPWQODKNIA-UHFFFAOYSA-N 482.569 4.366 0 40 JIAB COc1ccc([C@H](CNC(=O)c2sc3nc(C(C)(C)C)nc(C)c3c2C)N2CCOCC2)cc1 22687067 VJTIYTDASGEQHV-FQEVSTJZSA-N 482.650 4.418 0 40 JIAB COc1cc(C)c(C)cc1S(=O)(=O)NC[C@@H](c1ccsc1)N1CCc2ccccc2C1 22767509 PPFAWDVWSRBNPY-QFIPXVFZSA-N 456.633 4.451 0 40 JIAB C[C@H](NC(=O)[C@H](C)N1CCN(Cc2ccc(Br)s2)CC1)c1ccc(F)cc1 22912033 OPICUQDXMMTZFM-GJZGRUSLSA-N 454.409 4.033 0 40 JIAB O=C(C[C@H]1Oc2ccccc2NC1=O)NCc1cn(Cc2ccccc2)nc1-c1ccccc1 22991066 NEIUDBJZHDZUTN-XMMPIXPASA-N 452.514 4.004 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)C(=O)NCC3CCCCC3)n2C[C@@H]2CCCO2)cc1 23546907 PPTOJZATKXMNCT-UTKZUKDTSA-N 458.628 4.310 0 40 JIAB O=C(c1cc(Cl)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 24746093 YZKIPMZMXYDYKS-UHFFFAOYSA-N 483.899 4.054 0 40 JIAB CCOc1cccc([C@H]2[C@@H](C(=O)Nc3ccccc3)C(=O)C[C@@](C)(O)[C@@H]2C(=O)Nc2ccccc2)c1 27516727 LPGCJXAIUCSBOW-KPARNRDPSA-N 486.568 4.403 0 40 JIAB CCOC(=O)c1ccc(Nc2nnc(SCc3cccc(C)c3)n(-n3cccc3)c2=O)cc1 28536485 IMFCABQCJSFVGX-UHFFFAOYSA-N 461.547 4.272 0 40 JIAB Cc1nc(CN2CCN(C(=O)c3cccc4c(=O)c(C)c(-c5ccccc5)oc34)CC2)cs1 28959312 YPSJVHGAMGFRLY-UHFFFAOYSA-N 459.571 4.491 0 40 JIAB CCOC(=O)c1cc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)ccc1Cl 30853298 JJYGHXBKYDGYPK-ZDUSSCGKSA-N 473.378 4.272 0 40 JIAB O=C(C1=C(c2ccccc2)S(=O)(=O)CCO1)N(Cc1ccc(Cl)cc1)c1ccccn1 32071013 WPRQFGVWGSHAEC-UHFFFAOYSA-N 454.935 4.082 0 40 JIAB Cc1oc2nc[nH]c(=O)c2c1C(=O)Nc1ncc(Cc2ccc(OC(F)(F)F)cc2)s1 32753558 SBEBSKWLLURERJ-UHFFFAOYSA-N 450.398 4.023 0 40 JIAB O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(Cc2ccco2)CC1 32845246 CJAOVOIJVUKFAW-UHFFFAOYSA-N 493.507 4.057 0 40 JIAB Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCc3nc(-c4cccs4)no3)c2)cc1 32855154 SJXMQAMEJFRMQE-UHFFFAOYSA-N 469.544 4.289 0 40 JIAB Cc1noc(C)c1S(=O)(=O)Nc1ccccc1SCc1cc(=O)n2cc(Cl)ccc2n1 33026158 XCSZVXWHKDGZGH-UHFFFAOYSA-N 476.967 4.046 0 40 JIAB COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(C(=O)c3ccco3)CC2)cc1Cl 34849444 OLIOIIGXCPSTQM-JOCHJYFZSA-N 453.926 4.079 0 40 JIAB COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c(NC(=O)COc2ccccc2C)c1 57222841 KVVVXTJNMHJEEX-UHFFFAOYSA-N 473.573 4.121 0 40 JIAB Cc1cccc(C(C)C)c1NC(=O)CN1C(=O)N[C@](C)(c2ccc(Br)s2)C1=O 58300296 SAEFSPPVRKUADH-HXUWFJFHSA-N 464.385 4.348 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1 62664806 HTZHEBJRUUNZLP-UHFFFAOYSA-N 487.629 4.086 0 40 JIAB COC(=O)CCCNC(=O)/C=C/c1cc(Br)c(OCc2cccc(C)c2)c(OC)c1 62715508 NFBHYXRKBICCEE-MDZDMXLPSA-N 476.367 4.428 0 40 JIAB COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 100824229 AFGWTDJJLINUPY-BHWMQLMCSA-N 485.578 4.415 0 40 JIAB CCNC(=O)NC(=O)[C@@H](C)Sc1nnc(COc2ccccc2F)n1[C@@H](C)[C@@H]1C[C@@H]2CC[C@@H]1C2 102045085 FBYLDESKLDRYKD-TZNCUMHOSA-N 489.617 4.320 0 40 JIAB O=C1[C@@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Br)cc2)C(=O)N1Cc1ccccc1 102766400 LMSKLLAADBTPBF-FDFHNCONSA-N 463.331 4.496 0 40 JIAB COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)cc1OC 216393394 OFKQEHSYGKEPQX-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CNC(=O)[C@H](C)N(Cc1cccc(C)c1)C(=O)COc1ccc2ccccc2c1Br 222430394 VZFUAURFYARPSB-KRWDZBQOSA-N 469.379 4.453 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 222576142 KDHCDPLYCQHZOB-KRWDZBQOSA-N 463.965 4.397 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc4sncc4c3)cc2)cc1 222673263 SFODPSMBRZNHHT-UHFFFAOYSA-N 453.545 4.423 0 40 JIAB CCc1ccc(OCCNC(=O)CN(c2cc(Cl)c(Cl)cc2Cl)S(C)(=O)=O)cc1 223871449 SRPQSBSBLIFJTH-UHFFFAOYSA-N 479.813 4.170 0 40 JIAB Cc1ccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc3c(c2)OCO3)nc1 224003847 XEBAXIBMEPDKIL-DNQXCXABSA-N 455.543 4.482 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)NCc2ccccc2Cl)s1)c1ccc(Cl)cc1Cl 224721898 NYFJDXSWXHZWFJ-UHFFFAOYSA-N 477.782 4.229 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cccn2-c2ccncc2)cc1 225208052 AXQAFIDDGQYMCG-RPBOFIJWSA-N 484.585 4.029 0 40 JIAB COc1ccc2c(c1)CN(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC[C@H]1COC(=O)N21 225491231 AXHSHJPRXWZOGT-HNNXBMFYSA-N 451.401 4.357 0 40 JIAB biogenic,in-vitro CCOc1ccc(S(=O)(=O)N(CC(=O)N(C)c2cccc(OC)c2)C2CCCCC2)cc1 226064227 KLGCHKLRZRKBGK-UHFFFAOYSA-N 460.596 4.080 0 40 JIAB Cc1c[nH]c(-c2cncc(C[C@@H]3CCCN(C(=O)c4ccnc(Cc5ccccc5)c4)C3)n2)n1 257202763 ANHVMBDHKQTXQN-NRFANRHFSA-N 452.562 4.256 0 40 JIAB O=C(NS(=O)(=O)c1ccc(Br)cc1)c1cc(F)ccc1Oc1ccccc1 257335173 YIYGEWKZCGNMRO-UHFFFAOYSA-N 450.285 4.499 0 40 JIAB Cc1ccc(C(=O)O)c(OCC(=O)N(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)c1 257342163 ZNJMUOOKTVTRSC-UHFFFAOYSA-N 451.450 4.169 0 40 JIAB CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(Cl)c1OCc1ccc(Cl)cc1 408548356 GVKSIFVOIUQBNP-RQZCQDPDSA-N 479.316 4.037 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1ccccc1Sc1ccccc1 408556061 CASQFEPMIQQSQI-KRWDZBQOSA-N 456.589 4.460 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)cc1C(=O)NC1CCCCC1 408591649 JVCIOBYLQCLRGI-UHFFFAOYSA-N 469.651 4.185 0 40 JIAB COc1cccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2=O)c1 408670409 PVUNCNLVZWHYAF-SFHVURJKSA-N 460.486 4.022 0 40 JIAB Cc1ccc(CNC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2C)cc1 408675275 UTPHXJYJQUFLCQ-UHFFFAOYSA-N 452.576 4.416 0 40 JIAB CC(C)COC(=O)c1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1 408730120 FOYSXMGXDDDKLD-ZDLGFXPLSA-N 475.282 4.449 0 40 JIAB CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccc2ccccc2c1 409061306 ZBXNEWZHMLJWCZ-UHFFFAOYSA-N 459.575 4.420 0 40 JIAB CC(C)Oc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3cccc(Cl)c3Cl)CC2=O)cc1 409140995 GLTOUJSTXKFBRN-AWEZNQCLSA-N 465.333 4.315 0 40 JIAB Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4cccc(Cl)c4)cc3)C2)cc1 409171987 AGBVPEDIWUGEFD-HXUWFJFHSA-N 491.975 4.335 0 40 JIAB CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1C(C)C 409330225 JYGZQFAYKBDQHJ-UHFFFAOYSA-N 451.596 4.391 0 40 JIAB C[C@H](NS(=O)(=O)c1ccc(OCC(=O)NCc2ccc(Cl)cc2)cc1)c1ccccc1 664637 ZRHLCWRDNCAACR-KRWDZBQOSA-N 458.967 4.075 0 40 JIAB Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)C2CCCCC2)cc1 919339 AQXPEXJABLCVGT-UHFFFAOYSA-N 468.575 4.131 0 40 JIAB COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1C1CCCC1 925700 KUIBHIZNOFVGMU-UHFFFAOYSA-N 458.566 4.149 0 40 JIAB O=c1/c(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)sc2nc(-c3ccncc3)nn12 937591 NLVKWSUZVBSFBN-STZFKDTASA-N 482.956 4.267 0 40 JIAB CC[C@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1 982609 GLNIXMJKZTYTOH-FQEVSTJZSA-N 479.602 4.357 0 40 JIAB O=C(c1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1)N1CCCCC1 1335161 MYFDWBHUVUZBPJ-UHFFFAOYSA-N 469.632 4.491 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3c3ccccc3)C2=O)cc1 2094632 ZMWIDXDOAPKXDY-IGKIAQTJSA-N 451.526 4.062 0 40 JIAB biogenic CCCSc1nc2sc3c(c2c2nnc(SCC(=O)OC)n12)C[C@@](C)(CC)OC3 2399329 ZYIAKQPQXRVCDD-LJQANCHMSA-N 452.627 4.348 0 40 JIAB COc1cc2c(cc1I)-c1c(cc(OC)c(OC)c1OC)CC[C@@H]2NC(C)=O 4769605 DNAHKKQXPQIYHR-INIZCTEOSA-N 497.329 4.116 0 40 JIAB O=S(=O)(NCc1nc2ccccc2n1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 6079718 AGCXLPVWOLZASX-UHFFFAOYSA-N 496.397 4.059 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)N2C2CCCC2)cc1 8591534 RSQGGTWTBMEFHC-JOCHJYFZSA-N 463.534 4.280 0 40 JIAB Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(N(C)C)cc3)nn2C)cc1 8635345 BQHXAWQXHJLDMA-CAOCKLPOSA-N 457.622 4.069 0 40 JIAB biogenic,in-vitro CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)ccc1C 8686868 JPPGEMZMESUHNQ-UHFFFAOYSA-N 451.397 4.133 0 40 JIAB COc1ccc(NC(=O)CSc2nnc3c4c(nc(-c5ccccc5)n23)CC(C)(C)OC4)cc1 8691573 SCEMBUTVQLFRKR-UHFFFAOYSA-N 475.574 4.382 0 40 JIAB O=C(CSc1nnnn1-c1cccc(Cl)c1)N1N=C(c2cccs2)C[C@H]1c1ccco1 8777495 MDWYWZHPACGHRQ-INIZCTEOSA-N 470.967 4.440 0 40 JIAB CC(C)Cn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1F 8855639 KIEAYCOGAKVVRL-OAQYLSRUSA-N 454.571 4.432 0 40 JIAB CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cc(C)ccc2C)cn3C2CC2)CC1 8899880 PFQTTYXNZMJBLG-UHFFFAOYSA-N 476.552 4.013 0 40 JIAB COc1cc(C(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC 8971842 UCDXYKHDGAPBHY-LVXARBLLSA-N 492.915 4.447 0 40 JIAB COc1ccccc1NC(=O)[C@H](C)n1cnc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O 9307171 WJYSZWVMAZGXBG-ZDUSSCGKSA-N 464.547 4.066 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(S[C@@H](C)C(=O)N4CCC(C)CC4)nc3c2)cc1 9378547 FVZQBIYFBDWTOS-INIZCTEOSA-N 489.619 4.376 0 40 JIAB Cc1cc(C(=O)[C@@H](C)Sc2ccc(S(=O)(=O)N3CCCC3)cn2)c(C)n1Cc1ccco1 9546642 MTDIQJZSXJTYFD-GOSISDBHSA-N 473.620 4.289 0 40 JIAB O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 9635285 VRLBQMCCJZGXEP-UHFFFAOYSA-N 452.561 4.100 0 40 JIAB CCOc1ccc(S(=O)(=O)N(C)c2ccc(OCC(=O)Nc3cc(F)ccc3C)cc2)cc1 9704373 QOTZATMHCNPFFT-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB COCCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1ccncc1 9723708 ZTEUTLPHUCLCLA-UHFFFAOYSA-N 466.611 4.098 0 40 JIAB O=C(CSc1nc2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2s1)NC1CCCCC1 9861015 POXXCFJJBRXOSG-ZVLVQXPOSA-N 467.616 4.149 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)c2ccc(SC)cc2)cc1 9970069 GPWXIRSATWWFCX-IXFSTUDKSA-N 474.648 4.307 0 40 JIAB COc1ccc(C(=O)Nc2cc(F)cc(F)c2)cc1S(=O)(=O)NCc1ccc(Cl)cc1 10030986 MGOHSCMLJYCVON-UHFFFAOYSA-N 466.893 4.358 0 40 JIAB COc1ccc(NCc2cc3ccc(OC)cc3n(CC(=O)Nc3cccc(F)c3)c2=O)cc1 10272869 OSAHDVYQMKAJSZ-UHFFFAOYSA-N 461.493 4.409 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1 10335905 ZZIIXKZOGYJZKL-HNNXBMFYSA-N 482.986 4.099 0 40 JIAB CCOc1cc([C@H]2NC(=S)N(c3ccccc3OC)C(C)=C2C(=O)Nc2cc(C)on2)ccc1O 10355131 VJIFFRDUQVQJRT-HSZRJFAPSA-N 494.573 4.444 0 40 JIAB CCOc1ccc(CNC(=O)CN(c2cc(Cl)ccc2OC)S(=O)(=O)c2ccccc2)cc1 10448578 VIZRFELUXJIEEH-UHFFFAOYSA-N 488.993 4.259 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccccc1 10449706 MNMOQIYLPOGDFU-IBGZPJMESA-N 450.560 4.177 0 40 JIAB C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)C1)c1ccccc1 10695192 ZPBHHGOQQQHQSY-QAPCUYQASA-N 455.407 4.413 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2 11766978 OXAUVGQJEVPWSI-RCZVLFRGSA-N 460.530 4.057 0 40 JIAB biogenic C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)C1 12136555 UXYAPYKOZPUIQH-GUDVDZBRSA-N 459.635 4.377 0 40 JIAB COc1ccc([C@@H](NC(=O)Cc2csc(COc3ccc(C)cc3)n2)c2nccn2C)cc1 12547770 QRIOANFBLHVPFA-XMMPIXPASA-N 462.575 4.221 0 40 JIAB O=C(Nc1nc(-c2c[nH]c3ccccc23)cs1)c1cccc(S(=O)(=O)N2CCCC2)c1 12567294 UUVVCNPIUJKLDF-UHFFFAOYSA-N 452.561 4.328 0 40 JIAB C[C@@H]1CN(C(=O)CSc2ncnc3cc(-c4ccc(Br)cc4)sc23)CCO1 12740711 ACNXQKJEJQXAHY-GFCCVEGCSA-N 464.410 4.460 0 40 JIAB C[C@H]1CN(C(=O)CSc2ncnc3cc(-c4ccc(Br)cc4)sc23)CCO1 12740713 ACNXQKJEJQXAHY-LBPRGKRZSA-N 464.410 4.460 0 40 JIAB COc1ccc(-c2cc(NC(=O)c3ccccc3SC[C@@]3(C)NC(=O)NC3=O)ccc2OC)cc1 12793036 IOAOSDAVXMBNFF-AREMUKBSSA-N 491.569 4.313 0 40 JIAB CCOc1ccc(NC(=O)Cc2sc(C)nc2-c2ccc(C)cc2)cc1S(=O)(=O)N(C)C 12949895 GFAFEQCLLFANKZ-UHFFFAOYSA-N 473.620 4.257 0 40 JIAB O=C(COc1ccc(Br)cc1Br)NCc1cccc(NC(=O)C2CC2)c1 13000960 IGXKAPOFEVIBST-UHFFFAOYSA-N 482.172 4.255 0 40 JIAB O=C(CN1CCCN(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)CC1)N1CCCC1 13006115 IZIJOIRFCLEANX-UHFFFAOYSA-N 477.008 4.326 0 40 JIAB CCc1ccc([C@@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)cc1 13028944 YVVLUDQVLWAGBO-VWLOTQADSA-N 473.577 4.272 0 40 JIAB O=C(CCC1CCCC1)N1CCC[C@H](c2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)C1 13083907 JCUSECYXLLIINQ-NRFANRHFSA-N 486.638 4.198 0 40 JIAB Cc1ccccc1N(C(=O)[C@@H]1CSC(=O)C1)[C@H](C(=O)NC1CCCCC1)c1ccccn1 13086209 PFCKGIIFTLKJEI-MBSDFSHPSA-N 451.592 4.193 0 40 JIAB O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 13109572 NLVXERPXXXBZPG-UHFFFAOYSA-N 464.996 4.127 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3CCc3ccccc3)cc2c1 13494248 RYANBXCQZJXFSA-UHFFFAOYSA-N 482.563 4.407 0 40 JIAB COc1ccc(-n2c(S[C@@H](C)C(=O)O)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 13552696 RAPPDUFFJZRYNA-LRDDRELGSA-N 460.577 4.118 0 40 JIAB COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccc(C)cc3)S(C)(=O)=O)cc2)c1 13668915 MCZKEHLXRQIUTK-UHFFFAOYSA-N 452.532 4.000 0 40 JIAB CCN(c1ccc(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 13679567 OLAGMMRCOAXLAO-UHFFFAOYSA-N 461.436 4.443 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)S(=O)(=O)c1ccc2c(c1)OCCCO2 14102303 XZQNWPFGLNJTJD-GOSISDBHSA-N 466.559 4.482 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1C 15529262 ZTFSUGJOTZQVNQ-LFYBBSHMSA-N 450.516 4.485 0 40 JIAB CCCn1c(S[C@@H](C)C(=O)Nc2ccc(Cc3nc4ccccc4s3)cc2)n[nH]c1=O 16684993 RPVPVVHRUVBHHX-AWEZNQCLSA-N 453.593 4.301 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(F)ccc1F 20010062 UENKTCJAEZIYAC-IBGZPJMESA-N 480.920 4.155 0 40 JIAB CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)N[C@@H]2CCCc3ccccc32)cc1 20019778 FSALLZJCWGANRJ-RUZDIDTESA-N 464.587 4.080 0 40 JIAB CC[C@@H](Oc1cccc2ccccc12)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC 20109092 VOJRGVWKYKSUMJ-JOCHJYFZSA-N 468.575 4.429 0 40 JIAB CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)ccc1Cl 20457060 PDDBBXPIFQKSKM-UHFFFAOYSA-N 471.362 4.207 0 40 JIAB COc1ccc(-c2csc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccccc3)n2)cc1OC 20988952 FJPHLZMKRFARET-IBGZPJMESA-N 487.603 4.009 0 40 JIAB CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3cc(-c4ccco4)nc4ccccc34)ccc21 21183020 WLDOONVKCHYVQX-UHFFFAOYSA-N 490.537 4.247 0 40 JIAB CCCc1n[nH]c(=S)n1NCc1cc(Br)c(OCc2cccnc2)c(OC)c1 22111487 HTEUZWAEYROSSH-UHFFFAOYSA-N 464.389 4.382 0 40 JIAB CCc1ccccc1N(CC(=O)N[C@H](C)c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 22428229 HYHMCTYKSIFWGN-LJQANCHMSA-N 452.576 4.330 0 40 JIAB COCCn1c(C)cc(O)c([C@H](c2cccc(Cl)c2)N2CCN(c3ccccc3F)CC2)c1=O 22697658 KMRGDQFOXKCDKF-VWLOTQADSA-N 485.987 4.213 0 40 JIAB C[C@@H](C(=O)N[C@H](C)c1ccc(F)cc1)N1CCN(Cc2ccc(Br)s2)CC1 22912025 OPICUQDXMMTZFM-CABCVRRESA-N 454.409 4.033 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3c(C)cccc3C(C)C)CC2)cc1OC 23109413 GIKQCSMDJIACJS-UHFFFAOYSA-N 460.596 4.175 0 40 JIAB COc1ccc(C)cc1NC(=O)[C@@H](OC(=O)C[C@@H]1Oc2ccccc2NC1=O)c1ccccc1 24357913 SXKHKYJHCKSDOE-UPVQGACJSA-N 460.486 4.016 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(OC(F)F)cc3)n2-n2cccc2)cc1 32611757 JERHGMWLDNSMCU-UHFFFAOYSA-N 471.489 4.399 0 40 JIAB CC(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)C2=O)cc1 32727442 JBOWHEMXQUBTKQ-RBISFHTESA-N 491.588 4.102 0 40 JIAB O=C(CCc1nc(-c2cccs2)no1)Nc1ccnn1Cc1ccc(Br)cc1 32768828 URDROVGJMZRSEO-UHFFFAOYSA-N 458.341 4.377 0 40 JIAB CCOC(=O)c1c(C)oc2ccc(OCC(=O)Nc3cc4c(cc3Br)OCCO4)cc12 32810281 JNXUCDZEBNOINT-UHFFFAOYSA-N 490.306 4.469 0 40 JIAB Cc1ccc(N2C(=O)C[C@H](C(=O)Nc3nc4c(s3)CN(C)CC4)[C@H]2c2cccs2)cc1 32997966 LLLHCPIGCODPSN-KKSFZXQISA-N 452.605 4.234 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCCO4)n2C(C)C)cc1 33087550 HCFMDWKEMCWWLE-UHFFFAOYSA-N 454.552 4.427 0 40 JIAB NC(=O)N[C@H](CC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 40069745 YQODMTNXHPLVIE-HXUWFJFHSA-N 452.352 4.454 0 40 JIAB C[C@@H](N[C@H](C)c1ccc(Br)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 40161546 CDWMYOUYECQSKD-IAGOWNOFSA-N 494.455 4.302 0 40 JIAB O=C1[C@@H](c2cccs2)N(Cc2ccccc2)C(=O)N1CN1CCN(Cc2ccsc2)CC1 48332526 ONGBKWHICAXWKU-JOCHJYFZSA-N 466.632 4.090 0 40 JIAB CCCCn1cnc2c(-c3ccccc3)cn(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c2c1=O 48987169 NUAICJPWECMBIO-UHFFFAOYSA-N 487.579 4.153 0 40 JIAB Cc1cc(C)c2[nH]c(=O)c(CN(Cc3ccccc3Cl)Cc3nnnn3C[C@@H]3CCCO3)cc2c1 57642872 ZYNNOKUSSCCSFB-QFIPXVFZSA-N 493.011 4.166 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cccc43)[C@]23C(=O)Nc2ccccc23)cc1 64198080 XBZFWBUPXLINMY-NKHHQPSRSA-N 477.564 4.318 0 40 JIAB CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccc2c(c1)OCCCO2 64986886 SNRNOOIKYYIRID-FQEVSTJZSA-N 464.591 4.412 0 40 JIAB COc1ccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)Nc3ccc(F)cc3)C2=O)cc1 100167040 QGZAKLFYMQEVSD-QHCPKHFHSA-N 461.493 4.243 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@H]3ON2c2ccccc2)ccc1O 101024073 TVAZPMIFQMFVAP-VSKRKVRLSA-N 450.878 4.105 0 40 JIAB CCOc1ccc(N(CC(=O)N[C@H](C)c2ccc(OC)cc2)S(=O)(=O)c2ccc(F)cc2)cc1 113937459 QEASFLVSPIGJSD-GOSISDBHSA-N 486.565 4.306 0 40 JIAB CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](CC[C@@]2(O)C1)[C@@H]1CC[C@H]([C@@H](C)OC(C)=O)[C@@]1(C)C[C@H]3OC(C)=O 123192877 FDUDUOISJCKURU-BABWORHLSA-N 478.626 4.185 0 40 JIAB COc1ccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 142740243 JQFCGZUFSRQHLI-UHFFFAOYSA-N 458.967 4.487 0 40 JIAB O=S(=O)(NCc1ccccc1)Nc1ncnc(Cl)c1-c1ccc(Br)cc1 145261543 RAOBAVWKAYJHLP-UHFFFAOYSA-N 453.749 4.006 0 40 JIAB CCOc1cc(-c2nnc(N)o2)cc(I)c1OCc1ccccc1C 216823612 KLZVZQUMTVSUSD-UHFFFAOYSA-N 451.264 4.210 0 40 JIAB CN(C(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc(F)cc1 222727302 NHVMYBPBOZBQOW-UHFFFAOYSA-N 493.354 4.431 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N[C@H](C)c3ccccc3)cc2)cc1 222858394 MMVMKXCDERVTAA-HXUWFJFHSA-N 494.613 4.403 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)NCc1cccc2ccccc12 222895845 GYDWSAOHMIKAQJ-UHFFFAOYSA-N 466.603 4.272 0 40 JIAB CC[C@@H](NC(=O)[C@@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O)c1ccc2c(c1)CCCC2 223114904 RZGSUAPQDAFOCA-XMSQKQJNSA-N 458.624 4.304 0 40 JIAB CCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1 223288263 ICNRZNBBZZMUFV-AREMUKBSSA-N 460.574 4.240 0 40 JIAB COC(=O)c1ccccc1NC(=O)c1ccc(CN(c2c(C)cccc2C)S(C)(=O)=O)cc1 223921085 ABKWPBUHUUYIOV-UHFFFAOYSA-N 466.559 4.309 0 40 JIAB CC[C@H](C(=O)NCCOc1cc(C)cc(C)c1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 224102548 HPIPTNSZYDIKNM-OAQYLSRUSA-N 453.004 4.005 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)cc1 224123062 SVCXQFLOWNGBRU-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB CCNC(=O)[C@H](CC)N(Cc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 224123419 CXDNOSRPMXGIRV-FQEVSTJZSA-N 461.400 4.388 0 40 JIAB CCc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)cc1 224197156 MYIWUSNJPXIMFJ-UHFFFAOYSA-N 499.460 4.293 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225397776 VLTOGTWJRBPAKM-RBUKOAKNSA-N 473.573 4.141 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(Cl)cc1Cl 225495673 XSBCFHMMHJXESU-LBPRGKRZSA-N 458.183 4.462 0 40 JIAB CC[C@@H](NC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1)c1ccc(OC)c(C)c1 225580290 SOJYWVNGEXGLLJ-HSZRJFAPSA-N 458.624 4.121 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)COc1ccc(F)cc1 225641353 WSCXZWHGJGCYFY-QHCPKHFHSA-N 454.929 4.244 0 40 JIAB Cc1cc(OCC2(CC(=O)N3CCOCC3)CCN(C(=O)c3ccccc3)CC2)ccc1Cl 257201764 AIYVCIKPQPYQFJ-UHFFFAOYSA-N 470.997 4.199 0 40 JIAB Cc1ccc(C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)cc1NCc1cccnc1 257208841 BNUBDQGOTKRPJA-OAQYLSRUSA-N 455.562 4.210 0 40 JIAB CCOc1cccc2c1OC(C)(C)[C@H]1C[C@H]3CN(CC(=O)Nc4ccccc4C(=O)O)CC[C@@H]3O[C@H]21 257213518 CHXGKYPNSMGISD-OHQXTMKLSA-N 494.588 4.361 0 40 JIAB CN(C)c1ccc(CCC(=O)N2CCC3(C/C=C/CCOc4ccccc4C(=O)NC3)CC2)cc1 257263939 LSDLYXJBIXRAHP-ZZXKWVIFSA-N 475.633 4.453 0 40 JIAB O=C1CCCC[C@@H]2[C@H](CCN2C(=O)c2cccc(Nc3ncccn3)c2)N1Cc1ccccc1 257270997 MWKYAZQGMTVFGF-RPWUZVMVSA-N 455.562 4.406 0 40 JIAB COc1ccc(Nc2ncccc2C(=O)N2CCOC[C@H](Cc3cccc4[nH]ncc34)C2)cc1 257323095 WITDJFRFALXBJF-GOSISDBHSA-N 457.534 4.041 0 40 JIAB CC(C)COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1 408641683 KZVTVUQQPLEPFP-MRXNPFEDSA-N 459.340 4.254 0 40 JIAB C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5cccc6ccccc56)C4)cc3)C(=O)[C@@H]21 408650966 BZADFRQRIMZEMK-XQMWQMRJSA-N 494.547 4.500 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)c5ccccc5C4=O)c3)CC2=O)c(C)c1 408657650 ISDAKEBSEVAGCV-SFHVURJKSA-N 454.482 4.063 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1 408702091 BRXJNBNHCMFWBP-UHFFFAOYSA-N 458.367 4.137 0 40 JIAB CCOc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3ccc(O)cc3)C2=O)cc1 409021436 HNOGFEZFLBMWIU-STZFKDTASA-N 463.515 4.257 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(Sc3ccc(C)cc3)o2)C1=O 409239948 IRCCBVUCNQGNOL-CPNJWEJPSA-N 463.515 4.279 0 40 JIAB COC(=O)c1ccc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)cc1 409317295 OUMJGNVGAPGZBA-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CC(C)c1ncc(CN2CCC3(CCCCc4ccccc4OCCN(C)C3=O)CC2)cn1 643562239 NAASEFDFKPYCLV-UHFFFAOYSA-N 450.627 4.446 0 40 JIAB CCN1CCCCCCN(C(=O)CN(C)C)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583148 JDKQBMJIOLPZMJ-DEOSSOPVSA-N 465.638 4.103 0 40 JIAB Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1-c1ccc(Br)cc1 646407 CCDXTSXSHZUOET-UHFFFAOYSA-N 460.397 4.454 0 40 JIAB OC[C@@H](O)Cn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21 792878 HGSUIPMLZQCBLF-JTQLQIEISA-N 477.978 4.435 0 40 JIAB COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)N[C@@H](C)c3ccccc3)cc2c1 880090 PJIOIIUGGIDANJ-HTAPYJJXSA-N 451.592 4.153 0 40 JIAB Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 1335102 VFJCBYDHAGKPKL-RDGATRHJSA-N 490.608 4.303 0 40 JIAB CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O 1374310 PGQDSZCDQGGDGO-HSZRJFAPSA-N 458.522 4.211 0 40 JIAB CC(C)[C@H](C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2ccccc2C1=O 1917102 WJFRIPJCUJYBLN-XMMPIXPASA-N 472.497 4.281 0 40 JIAB CCOc1ccc(C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N(CC)CC)c3)o2)cc1 2618942 YOMNTYPIDPDXPY-UHFFFAOYSA-N 475.592 4.141 0 40 JIAB CCCCOc1ccc(C(=O)Nc2c3c(nn2-c2cccc(C)c2C)CS(=O)(=O)C3)cc1 3009529 HBTXKICWILIVCV-UHFFFAOYSA-N 453.564 4.349 0 40 JIAB COc1ccc(-n2c(SCC(=O)NCc3cccs3)nnc2-c2ccccc2OC)cc1 3402026 LOMJYOWYMYERQK-UHFFFAOYSA-N 466.588 4.422 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)[nH]c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1 6487416 GINYHZGCEWQUEC-RQLGBQGVSA-N 492.000 4.241 0 40 JIAB CCN(CC)C(=O)c1ccc2c3c(cccc13)C(=O)N(CCc1ccc(OC)c(OC)c1)C2=O 8691554 FPTDLYRJIBFAQV-UHFFFAOYSA-N 460.530 4.178 0 40 JIAB O=C(Nc1nc2ccc(F)cc2s1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 8692717 HWQHIKGVZFCGNX-UHFFFAOYSA-N 453.520 4.439 0 40 JIAB O=C(Cn1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21)N1CCOCC1 8722748 BQAGNSOLELJRGW-LPYMAVHISA-N 495.988 4.390 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2Cl)CC1 8831641 FVNYZGKZHLPFCW-FMIVXFBMSA-N 471.026 4.315 0 40 JIAB Cn1c(SCc2nc(-c3ccc4c(c3)OCCO4)no2)nnc1-c1ccc2c(c1)CCCC2 9193305 PDHIAVMOSOURQX-UHFFFAOYSA-N 461.547 4.474 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1 9253973 JXENHAAGNUFKMM-UHFFFAOYSA-N 497.642 4.271 0 40 JIAB Cc1[nH]c(SCC(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)nc1Cc1ccccc1 9350219 CLUQUSMFJAQUPJ-UHFFFAOYSA-N 469.010 4.039 0 40 JIAB CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@H](c3ccc(C)cc3)C2)cc1 9352290 ZXLHHSLKYYVYKJ-DEOSSOPVSA-N 483.615 4.297 0 40 JIAB CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2c(NC(=O)c3c(F)cccc3F)scc12 9381498 ZBQOEJGNXIHXHP-UHFFFAOYSA-N 473.432 4.294 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1COc1ccccc1 9389957 WGYFEYHAGHIVMC-UHFFFAOYSA-N 478.614 4.299 0 40 JIAB Cc1cc(OCC(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)ccc1Cl 9424172 OCDDFPYOTNYXHO-FQEVSTJZSA-N 450.000 4.367 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccc5c(c4)CCCC5)o3)cc2)C1 9427929 MTCRAVBHQYTBQM-QGZVFWFLSA-N 480.590 4.288 0 40 JIAB C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cc(-c3ccccc3)nn2-c2ccccc2)C1=O 9477300 BQUYYAUNOWUXRX-NDEPHWFRSA-N 479.540 4.127 0 40 JIAB C[C@H](NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 9671621 VPUGGRUNCHPCQG-JTQLQIEISA-N 478.159 4.451 0 40 JIAB CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(C)cc3)C[C@H]2c2ccco2)C1=O 9690143 BQQLNYSEYAEFRQ-CUNXSJBXSA-N 470.529 4.123 0 40 JIAB O=S(=O)(c1ccc(NC[C@H]2CCCO2)c(NCc2cccc3ccccc23)c1)N1CCOCC1 9847722 YBGSZRUTNWEGMU-JOCHJYFZSA-N 481.618 4.064 0 40 JIAB Cc1ccc(C2=NN(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)c(F)c4)C3=O)[C@H](c3ccco3)C2)cc1 9861451 BNTMPMCAYZORMB-LVXARBLLSA-N 492.482 4.011 0 40 JIAB CC(=O)c1ccc(N2CCN(C(=O)c3ccc4c(c3)C[C@H](c3ccccc3)OC4=O)CC2)c(F)c1 9873671 ZLXHGNGMUAXXCL-AREMUKBSSA-N 472.516 4.445 0 40 JIAB COc1cc(OC)cc([C@@H](NS(=O)(=O)c2c(C)cc(C(C)(C)C)cc2C)c2nccn2C)c1 9883250 HVCXJQSYIYKBNA-JOCHJYFZSA-N 471.623 4.420 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1N1CCOCC1 9907768 QKADOIYWQJNNNR-UHFFFAOYSA-N 484.508 4.336 0 40 JIAB O=C(c1cc(Cl)nc(Cl)c1)N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1 10026683 GXELSTYGLLBSPB-UHFFFAOYSA-N 486.281 4.415 0 40 JIAB C[C@@H]1CN(C2CCCCC2)c2nc3c(c(=O)n(Cc4ccc(Cl)c(Cl)c4)c(=O)n3C)n2C1 10252611 CLCBJRUITVKBTR-CQSZACIVSA-N 476.408 4.041 0 40 JIAB COc1ccc(-c2nc(C)c(C(=O)N3CCN(c4ccc(C(C)=O)cc4F)CC3)s2)cc1 11008533 HJYABCJLYQVSIZ-UHFFFAOYSA-N 453.539 4.431 0 40 JIAB Cc1oc(-c2ccccc2)nc1COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1 12262772 MYAVYHUFRLPCJE-UHFFFAOYSA-N 458.511 4.321 0 40 JIAB O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1nc(-c2ccccc2)n(-c2ccccc2)n1 12528882 ACXMPOQLEHFZAI-UHFFFAOYSA-N 487.585 4.361 0 40 JIAB C[C@@H](NS(=O)(=O)c1cc(Br)ccc1Br)c1ccc(-n2ccnc2)cc1 12551115 UIYAVHVBOVDQSW-GFCCVEGCSA-N 485.201 4.437 0 40 JIAB Cc1ccc(-n2c(-c3ccc(Cl)cc3)nn(CN(C)[C@@H]3CCS(=O)(=O)C3)c2=S)cc1 12609784 DYDRZFHRECCSCC-LJQANCHMSA-N 463.028 4.109 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(N2C(=O)CC(c3nc4ccccc4s3)=C2N)c1 12652688 CCPVYFQTNQWPQI-UHFFFAOYSA-N 477.011 4.044 0 40 JIAB COc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NC(C)(C)C)c1ccccc1F 12713734 PHOLDLDSUWUHOG-VWLOTQADSA-N 489.551 4.268 0 40 JIAB Cc1ccc(-n2c(SCC(=O)N3c4ccc(S(N)(=O)=O)cc4C[C@@H]3C)nc3ccccc32)cc1 12736306 SELHDEMNNTUZMY-KRWDZBQOSA-N 492.626 4.051 0 40 JIAB COc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCC(C)CC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 12743307 XVRLSOVTIBFCIB-ATIYNZHBSA-N 466.578 4.455 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)CN1CCCC[C@H]1c1nc3ccccc3s1)CC2 12752926 DHKYQPRFJFXKGL-FQEVSTJZSA-N 451.592 4.425 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1 12922441 ZINLHAYRVNFEML-IBGZPJMESA-N 495.576 4.426 0 40 JIAB COc1cccc([C@@H](C(=O)NC2CCCC2)N(Cc2ccco2)C(=O)c2ccco2)c1OC 13025946 HWUMXYAARPOJPX-QFIPXVFZSA-N 452.507 4.332 0 40 JIAB COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCC[C@H]1c1cccn1C 13128039 AEORYXJJKLEERQ-QFIPXVFZSA-N 462.550 4.070 0 40 JIAB Cc1cccc(NC(=O)CNC(=O)CSc2nc3ccccc3c(=O)n2C2CCCCC2)c1C 13129285 MIJVYOBPNGWGPO-UHFFFAOYSA-N 478.618 4.366 0 40 JIAB COc1ccc(Cn2nnnc2[C@@H](c2ccc(F)cc2)N2CCN(c3cccc(C)c3C)CC2)cc1 13504954 NLLHDBTWBJJMSD-HHHXNRCGSA-N 486.595 4.398 0 40 JIAB CC[C@@H](C(=O)Nc1ccccc1C(=O)NCc1ccccc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13686547 FJXDGSJDLYXHTM-VWLOTQADSA-N 493.629 4.417 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccc(OC)c(Br)c2)ccc1Cl 14227758 PWPQHJGZURUNRN-UHFFFAOYSA-N 475.792 4.394 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)CC2)c1 15997086 GZATYSCHDLOXIN-CQSZACIVSA-N 483.417 4.474 0 40 JIAB CCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 16043215 LDODVCYZVFAZBA-OPAMFIHVSA-N 476.529 4.115 0 40 JIAB biogenic O=C(CSc1nnc(-c2cccs2)o1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 16043628 LWCQZZICUJGDSG-UHFFFAOYSA-N 478.621 4.094 0 40 JIAB CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(c4cccc(OC)c4)CC3)C2=O)cc1 18250540 BDNQSUKFEIDULG-VWLOTQADSA-N 465.594 4.108 0 40 JIAB Cc1cccc(Nc2nc(N)nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)c1 19899174 UJEBDFHLCBGALO-UHFFFAOYSA-N 465.605 4.413 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CCCc3ccccc32)c2ccc(C)cc2)cc1OC 20452523 AFJMDNFGILLRPV-DEOSSOPVSA-N 494.613 4.401 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C(C)C)cc2)n1 20452598 LBMOTIGCSIYKQN-GOSISDBHSA-N 468.579 4.424 0 40 JIAB CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCC(C)CC3)c2)cc1Cl 20461188 UYCDCMGTZBZIJM-UHFFFAOYSA-N 494.997 4.198 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccccc3Cl)c3nc(C)ccc3c2=O)cc1 20579665 KDWORWLJRNTECZ-UHFFFAOYSA-N 461.905 4.237 0 40 JIAB CCC[C@@H]1N=C2c3ccccc3N=C(SCC(=O)Nc3ccc(OC)c(Cl)c3)N2C1=O 21643743 MCBVIGJJKUPCKO-KRWDZBQOSA-N 456.955 4.479 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 22233071 WPZKSPDWRIMLCH-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CC[C@@H](NC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1)c1ccc(OC)cc1 22321468 IADDSAOBPHICSN-RUZDIDTESA-N 482.602 4.475 0 40 JIAB CC(C)(C(=O)N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1)c1ccccc1 23057739 TXVMHFIWYZQXNE-UHFFFAOYSA-N 469.383 4.121 0 40 JIAB CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2c(-c3ccccc3)c[nH]c2c1=O 23119019 HWDWDMQYFMVPQV-UHFFFAOYSA-N 464.547 4.160 0 40 JIAB NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCN(Cc1ccccc1)C2 23153778 SJTINFGOLBTKSH-UHFFFAOYSA-N 470.392 4.420 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1 24606447 CKFJULVYWKZMBM-LLVKDONJSA-N 452.907 4.460 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)N[C@@H](c2ccccc2)c2nccn2C)c1 27415640 ARMBOSLOCSQVIU-QHCPKHFHSA-N 495.004 4.418 0 40 JIAB COc1cccc(-c2nc(C(=O)Nc3ccc(N4CCN(C)CC4)cc3C)cs2)c1OC 29508995 WLTILHACRGPDGY-UHFFFAOYSA-N 452.580 4.140 0 40 JIAB CC[C@H](NC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccccc2O1)c1ccc(OC)cc1 30754436 UROMBPAUXDYMDK-WIOPSUGQSA-N 480.586 4.227 0 40 JIAB CCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2c3cc(OC)ccc3n(C)c2c1=O 33287561 ODEDKJDMAFUWDN-UHFFFAOYSA-N 496.589 4.055 0 40 JIAB COc1ccccc1-n1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ccccc2c1=O 33477475 SIWHBXVOMDZHNP-UHFFFAOYSA-N 465.962 4.456 0 40 JIAB Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)c(C)n1-c1ccc2ncccc2c1 33499768 XXAZKCLWKGFJGQ-HYARGMPZSA-N 460.559 4.301 0 40 JIAB C[C@H](NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc(S(C)(=O)=O)cc1 44857131 LDONEZSAPYNQQS-HNNXBMFYSA-N 469.434 4.486 0 40 JIAB Cc1cccc(NC(=O)Cn2nc3c(SCc4ccc(Cl)cc4)nccn3c2=O)c1C 49008852 DZTYFTLZWHDLEO-UHFFFAOYSA-N 453.955 4.092 0 40 JIAB COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)[C@@H](C)N1CCN(c2cccc(Cl)c2)CC1 57061358 AZYYYUGYSGSFDU-CQSZACIVSA-N 475.376 4.411 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N[C@@H](C)c1ccccc1C 57318523 QEUITELISHKWHA-PMACEKPBSA-N 455.599 4.307 0 40 JIAB CCOC(=O)[C@H](CNC(=O)CSc1nncn1-c1ccc(C(C)C)cc1)Cc1ccccc1 58024494 BUSGOYHZBNFLCY-NRFANRHFSA-N 466.607 4.021 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cccc(CN3CCCCC3=O)c2)ccc1Cl 58178767 ASHYBIIQTWHSGC-UHFFFAOYSA-N 478.014 4.135 0 40 JIAB COc1ccc2c(C)c(CC(=O)NCCn3ccc4c(Cl)cccc43)c(=O)oc2c1OC 62001840 BIOVUDKXQMHMRK-UHFFFAOYSA-N 454.910 4.086 0 40 JIAB biogenic CCCN(C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1)[C@@H](C)c1ccc(Cl)c(Cl)c1 62602563 DAGDCQQOLUZNAL-INIZCTEOSA-N 491.419 4.248 0 40 JIAB O=C(Cn1c(=O)cc(-c2nc(-c3ccccn3)no2)c2ccccc21)Nc1ccc(Cl)cc1 67318555 GDZFIGRNSAFAKT-UHFFFAOYSA-N 457.877 4.406 0 40 JIAB O=C(Cn1c(=O)n(-c2cc(F)cc(F)c2)c(=O)c2sccc21)Nc1cc(Cl)cc(Cl)c1 67673772 UWEMREKDGFJMBH-UHFFFAOYSA-N 482.295 4.438 0 40 JIAB COc1cccc(C(=O)C[C@@]2(O)C(=O)N(CCOc3ccc(Cl)cc3)c3ccccc32)c1 68713262 QHYYGWWOMNQQJI-VWLOTQADSA-N 451.906 4.235 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)Cn1cc(C(=O)c2ccccc2)c(=O)c2cc(F)ccc21 71328698 UZCGPDIQCUYUQF-UHFFFAOYSA-N 472.472 4.187 0 40 JIAB COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c1 96115563 PMRKTMFGMLOKAE-SFHVURJKSA-N 472.449 4.158 0 40 JIAB biogenic Cc1nc(/C=C/C(=O)NCCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)cs1 96936027 YXCJCSXJSBGRFD-JPAVNTRHSA-N 478.393 4.080 0 40 JIAB COc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(CCCO)nn32)c(OC)c1 100806518 PSEUJIAEAQSKEJ-LJQANCHMSA-N 471.355 4.039 0 40 JIAB COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)Nc1cccc(C)c1 205764310 ODKLUNZHRSBWAE-CIAFOILYSA-N 498.557 4.009 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccc4ccccc34)CC2)cc1C 222578375 VRFLHAGCUSPNID-UHFFFAOYSA-N 466.603 4.264 0 40 JIAB COc1ccc([C@H](CC(C)C)NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1 222660452 SDYRQMVNMCOKRA-QHCPKHFHSA-N 462.612 4.154 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2cccc(OC)c2)[C@H](C)C(=O)NC(C)(C)C)cc1 223046708 WYHYDWPLXFATTB-LJQANCHMSA-N 456.583 4.195 0 40 JIAB C[C@@H](C(=O)NCCOc1cccc2ccccc12)N(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O 223562812 DQMJTRYAMUEFBX-HNNXBMFYSA-N 481.401 4.496 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(OC)c(OC)c1 224024122 SCEHRESUYPFZJL-HSZRJFAPSA-N 470.610 4.369 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(CN2CCCC2)cc1)c1ccccc1Oc1ccccc1 224504881 RTYGZBCFHZGHCU-UHFFFAOYSA-N 493.629 4.157 0 40 JIAB CCc1ccc(CC)c(CNC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)c1 224913855 YDTCNOARFUPUOS-SANMLTNESA-N 478.614 4.393 0 40 JIAB CNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CSc1ccc(Cl)cc1 225471042 LKXLJXHHYUICPM-ZDUSSCGKSA-N 455.805 4.358 0 40 JIAB CCc1cc(Br)cc(CC)c1NC(=O)CN(CCc1ccccc1)S(C)(=O)=O 226060214 BBOXPHYOTJGNRT-UHFFFAOYSA-N 467.429 4.017 0 40 JIAB CC(C)[C@H](c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2nc1O)OCO3)C[C@H]1CCCO1 253616923 VWOLFWAZZHIGSN-HYBUGGRVSA-N 494.596 4.149 0 40 JIAB CC(=O)N1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(Cc1ccccc1OCC(=O)O)[C@H]2Cc1ccccc1 257235119 GWNWQGQNSQHXJW-RJOFQKBRSA-N 462.590 4.125 0 40 JIAB Cc1cc(C)n(CC(=O)N2CCC[C@@](COc3cccc(Cl)c3)(CC(=O)N3CCCCC3)C2)n1 257277285 NXFITSKXGYWZQW-AREMUKBSSA-N 487.044 4.244 0 40 JIAB CCc1nccn1-c1ccc(C(=O)N2CCC[C@@H](c3ncc(Cc4ccccc4OC)o3)C2)cn1 257309846 UCPWAPDPKUQOCQ-OAQYLSRUSA-N 471.561 4.437 0 40 JIAB Cc1ccn(CCC(=O)N2CCC[C@H](c3nc(N(C)C)ncc3-c3ccc(Cl)cc3)C2)n1 257334020 YEEGTGGZJNLDOO-IBGZPJMESA-N 452.990 4.164 0 40 JIAB COc1ccc(Oc2cc(C)nc([C@H]3CCN(C(=O)c4ccnc(-c5cncnc5)c4)C3)n2)cc1 257335950 YMNHTPDSLBCRKM-IBGZPJMESA-N 468.517 4.068 0 40 JIAB O=C(C[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)CC[C@@H]1Oc1ccccc1)N1CCOCC1 257337763 YUGOWWCJBJUAMO-CVDCTZTESA-N 482.964 4.245 0 40 JIAB O=C(NCc1ccc(F)cc1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 408614932 JYWVJPWPVOQWBD-QGZVFWFLSA-N 465.912 4.401 0 40 JIAB COc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2Cl)cc1 408636867 VFHCSVYHPKAURZ-UHFFFAOYSA-N 486.977 4.113 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1Cl 408660515 LVUZILWCHWATGA-SPDQCEQOSA-N 485.323 4.100 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC[C@H](C)C[C@H]5C4=O)c3)CC2=O)cc1C 408665211 OQMNFQDPYQSJSL-BVZTZJLFSA-N 474.557 4.188 0 40 JIAB O=C(CSc1nc2ccc(NC(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1)Nc1ccccc1 408750770 RLRZFLSUWHFZLZ-FWSJURHISA-N 479.583 4.489 0 40 JIAB O=C(COc1ccc(Cl)cc1Cl)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F 408955155 OCZCVZCSPCVTRY-QGZVFWFLSA-N 451.203 4.399 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3Cl)n2CC)c1 409169156 PETLTJZCFFJBFF-UHFFFAOYSA-N 474.970 4.438 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)S(C)(=O)=O 409180397 RWKBXSRKUJXEHS-UHFFFAOYSA-N 481.593 4.063 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1nnc(SCC(=O)NCc2ccccc2)n1C 409354554 HQJWHIOVIFPUEY-FQEVSTJZSA-N 472.014 4.004 0 40 JIAB Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCCCCC(=O)Nc1cc(C(=O)N(C)C)ccc1C 519231404 ACWORMIDPCOYPM-UHFFFAOYSA-N 480.609 4.235 0 40 JIAB Cc1cccc(C)c1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc1 614873387 WORSNNOULXRWSC-UHFFFAOYSA-N 499.614 4.180 0 40 JIAB Cc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)cc1S(=O)(=O)NCc1ccccc1 642248495 JFQYYXXEYOSCAZ-UHFFFAOYSA-N 461.543 4.059 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(C(=O)Cc3noc4ccccc34)Cc3ccccc31)N2C 643577249 AYXQBVMDIKRDQJ-YADHBBJMSA-N 474.605 4.399 0 40 JIAB CCN1CCCCCN(C(=O)c2ncccn2)[C@@H](Cc2ccccc2)COc2ccccc2C1=O 643583577 WUABVOBLEHWZCO-QHCPKHFHSA-N 472.589 4.255 0 40 JIAB CCN(CC)C(=O)C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1CN(C1CCCC1)CC2=O 958317786 NILXQJMDGGCSFF-GOTSBHOMSA-N 467.654 4.103 0 40 JIAB CN1CCOc2ccccc2CCCCC2(CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)C1 1615134260 RJPYGDMCERJVSX-UHFFFAOYSA-N 464.606 4.304 0 40 JIAB O=C1NCC2(CC=CCCOc3ccccc31)CCN(C(=O)C1=Cc3ccccc3OC1)CC2 2037843746 HHWJMAHGSFXCSP-UHFFFAOYSA-N 458.558 4.230 0 40 JIAB COc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCCc4ccccc43)cc2c1 910997 NANJNGUSJFUZCZ-AREMUKBSSA-N 496.546 4.253 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)Cc2nnnn2CCc2ccccc2)cc1 1373219 OSIZLUPXFWCBCS-UHFFFAOYSA-N 494.599 4.277 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2ccc3c(C)cc(=O)oc3c2C)cc1 2152142 WYIKKVDJBCPRDK-QHCPKHFHSA-N 491.565 4.213 0 40 JIAB biogenic COc1cc2[nH]c3c(N4CCN(c5cccc(C(F)(F)F)c5)CC4)ncnc3c2cc1OC 2321309 JRRZVTVWAISKIX-UHFFFAOYSA-N 457.456 4.474 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)c1ccc(OC(=O)c2ccco2)cc1 2358920 HWMXGRZEJUMFGH-UHFFFAOYSA-N 495.443 4.339 0 40 JIAB COc1ccc(CNC(=O)c2c(N)n(CCc3ccccc3F)c3nc4ccccc4nc23)cc1 2377580 VVHUKXPGKLGMLU-UHFFFAOYSA-N 469.520 4.487 0 40 JIAB CCc1nnc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@H]2c2cccc(OC)c2OC)s1 2410903 DYMABKFBZMWXIQ-LJQANCHMSA-N 463.515 4.282 0 40 JIAB CC(=O)Nc1ccc(OC(=O)c2cc3cc(Br)cc(Br)c3oc2=O)cc1 2696607 WLERTJFOQPJJGN-UHFFFAOYSA-N 481.096 4.496 0 40 JIAB COc1cc(-c2cc(C(=O)OCC(=O)NCc3ccccc3)c3ccccc3n2)cc(OC)c1OC 3229194 JORCJOJLIUHTAU-UHFFFAOYSA-N 486.524 4.401 0 40 JIAB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccc(C)cc3)c2=O)=N1 3242174 XYMHNAMMZFSFOM-SJJVXOANSA-N 498.579 4.426 0 40 JIAB Cc1ccc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cc1NC(=O)c1ccco1 3337083 RBNNKTLADNWLKY-HXUWFJFHSA-N 464.518 4.477 0 40 JIAB CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 6149780 GBRLIXDRBVIRQX-UHFFFAOYSA-N 457.571 4.361 0 40 JIAB COc1ccc2cc(CNc3ccc(OC)c(OC)c3)c(=O)n(CC(=O)Nc3ccccc3F)c2c1 8594552 HWIINWPSLDCUNP-UHFFFAOYSA-N 491.519 4.417 0 40 JIAB CC(C)(C)NC(=O)[C@H](c1ccsc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 8666860 JEMLLRPHFTXOHV-DEOSSOPVSA-N 475.618 4.220 0 40 JIAB CC[C@H](C)NC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O 8685772 YAZOIIMRVUPEOT-KRWDZBQOSA-N 453.608 4.263 0 40 JIAB O=C(c1ccc(Cl)cc1)[C@H]1[C@H]2C(=O)N(c3cccc(F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=NN12 8767826 KKXLQJYRPTZCGW-CWBXHPNXSA-N 473.891 4.241 0 40 JIAB CCOCCCNC(=O)c1c(NC(=O)c2cc(=O)c3cc(C)ccc3o2)sc2c1CCC2 8869337 ITOZDFXHMGSKPF-UHFFFAOYSA-N 454.548 4.060 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)c1ncnc2cc(-c3ccc(F)cc3)sc12 9054546 QXAHSMIDRDSYOC-GOSISDBHSA-N 485.610 4.307 0 40 JIAB COc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN32)cc1 9075883 AGWUBVMQQFZIIK-UEQSERJNSA-N 485.927 4.110 0 40 JIAB CCCCc1ccc(-n2c(-c3ccc(OCC)cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1 9109758 LQHPVSQNBYKIMR-UHFFFAOYSA-N 471.561 4.084 0 40 JIAB COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(N4C(=O)[C@H]5CC=CC[C@H]5C4=O)nc3N2)cc1 9192404 PLTMZYFNWVYZGZ-CIAFKFPVSA-N 473.508 4.028 0 40 JIAB CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc2ccccc2c1 9306207 QFEFXAOPJDZSOX-UHFFFAOYSA-N 477.565 4.294 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)c1ccc(NC(=O)CSc2nccn2C)cc1 9338138 PZEMHVGGZNOIAE-UHFFFAOYSA-N 487.585 4.015 0 40 JIAB COc1cc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c(OC)cc1Cl 9356175 WXEISEUYKDBBNT-UHFFFAOYSA-N 482.986 4.183 0 40 JIAB CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 9761940 HGLPGWWZVZLOEN-UHFFFAOYSA-N 476.316 4.042 0 40 JIAB CCc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc3c2=O)cc1 9857310 XJIYDVNULNKDQB-UHFFFAOYSA-N 464.518 4.175 0 40 JIAB CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccc(OCc3ccccc3)c2)n2ncnc2N1 9892430 XEBHPHCFOCVOKZ-VWLOTQADSA-N 451.530 4.462 0 40 JIAB C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nnc(C(F)(F)F)s1 9970923 PHJAXAWHGOGQOO-SNVBAGLBSA-N 450.442 4.168 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 10295630 OALHYXOTRRBCCU-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(F)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 10300213 IZTYNGWPDKTCLO-UHFFFAOYSA-N 472.538 4.375 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CCCC2)c1 10407086 KXRZRWJYYJZBCU-UHFFFAOYSA-N 499.054 4.096 0 40 JIAB COC(=O)c1c(C)[nH]c(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1C 10741570 NIHKYCZTCOLLHV-UHFFFAOYSA-N 495.479 4.490 0 40 JIAB CCn1c(=O)n(CCC(=O)Nc2nc(-c3ccc([C@@H](C)NC(C)=O)cc3)cs2)c2ccccc21 12050438 YLUVZNRSDRFVJV-MRXNPFEDSA-N 477.590 4.172 0 40 JIAB COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)CCS(=O)(=O)c3ccc(C)cc3)nc12 12345244 QAGZXZRSBWCMAK-UHFFFAOYSA-N 496.054 4.025 0 40 JIAB O=C(O)c1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1 12552505 BZBYCHUBAVCXFO-UHFFFAOYSA-N 479.341 4.422 0 40 JIAB CCN(CC(=O)NC(C)C)C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1-c1ccccc1C 12554261 GEAZGAHFRLKEGS-UHFFFAOYSA-N 490.633 4.189 0 40 JIAB Cc1sc2nc(CS[C@H](C)C(=O)N3CCCN(C)c4nc5ccccc5nc43)[nH]c(=O)c2c1C 12782841 BIZBTLZNOOXMRX-OAHLLOKOSA-N 494.646 4.039 0 40 JIAB COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1csc(-c2ccc(C(C)C)cc2)n1 12899941 WBPRCYYOOGPRBV-UHFFFAOYSA-N 459.593 4.445 0 40 JIAB Cc1ccc(C)c([C@H](C)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1 12986761 IIAYBVLLTXPWDL-KRWDZBQOSA-N 450.004 4.031 0 40 JIAB Cc1cc(C)c2cc(CN(CCCO)[C@H](c3nnnn3C3CCCCC3)C(C)C)c(=O)[nH]c2c1 13499085 XPVWZSNLUWQDPE-DEOSSOPVSA-N 466.630 4.218 0 40 JIAB CCC[C@H](c1nnnn1CCOC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 13499621 PSKWXPXNGXCGLB-XMMPIXPASA-N 466.630 4.454 0 40 JIAB CCC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2cccc(C)c2[nH]c1=O)C[C@@H]1CCCO1 13500866 KLUUJUPDBBDJRD-FCHUYYIVSA-N 466.630 4.491 0 40 JIAB CCOc1ccccc1CCCNC(=O)c1ccc(N(C)S(=O)(=O)c2ccc(OC)cc2)cc1 13668989 MFQAQSQRNAODMC-UHFFFAOYSA-N 482.602 4.282 0 40 JIAB Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CC(=O)N1CCN(c2ccccc2)CC1 13838409 AGGKMBVIKMOHGN-MUUNZHRXSA-N 464.569 4.370 0 40 JIAB CN(Cc1cnn(Cc2ccccc2)c1)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 14200969 TXJUHFJCKUYIFO-UHFFFAOYSA-N 474.586 4.029 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 18180357 GDFNDKPKSZGTAM-BDTNDASRSA-N 468.868 4.244 0 40 JIAB COc1ccc([C@@H](CC(C)C)NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1 20040030 ZFNLUTDXZTYVQS-XMMPIXPASA-N 476.614 4.280 0 40 JIAB COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)c2ccccc2)c1 20244207 OGOQZCAQUSONBT-KGENOOAVSA-N 460.442 4.347 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)cc1 22271403 FBWFRRMLYJPCHL-QFIPXVFZSA-N 458.967 4.267 0 40 JIAB CC[C@@H](NC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 22532324 WFNFUKHXXZMRPA-HSZRJFAPSA-N 480.586 4.229 0 40 JIAB Oc1c([C@@H](c2ccc(Cl)cc2Cl)N2CCOCC2)sc2nc(-c3ccco3)nn12 22852538 FOWPXOUYSSWLAG-OAHLLOKOSA-N 451.335 4.485 0 40 JIAB COc1ccccc1CN1CCN([C@H](c2ccc(C)cc2)c2nnnn2Cc2cccs2)CC1 22929759 NQTCFXLDIKHEHS-RUZDIDTESA-N 474.634 4.007 0 40 JIAB COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(F)cc2)cc1 23119078 SFEQQXAAXVUVRI-OAQYLSRUSA-N 453.491 4.474 0 40 JIAB CCn1c(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)nc2cc(S(N)(=O)=O)ccc21 23263704 CAENMAZYITWNAH-UHFFFAOYSA-N 496.574 4.009 0 40 JIAB COc1ccc(-c2cc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)ccc2OC)cc1 25346784 NCKUPAANAQOWLB-GOSISDBHSA-N 486.615 4.472 0 40 JIAB Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2cc1C(C)C 25480030 RENQUYTVCOSPIQ-UHFFFAOYSA-N 475.010 4.385 0 40 JIAB CC(C)C[C@H](C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O 31077682 GXGXBLUBIPOBBX-KWXIBIRDSA-N 487.644 4.397 0 40 JIAB Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCNC(=O)CCC(=O)c2cccs2)cs1 32843028 BLYBOAVYSDNUOJ-UHFFFAOYSA-N 453.589 4.239 0 40 JIAB Cc1nn(-c2ccccc2)cc1CCCNC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1 32912095 AETTZLJOSCLWSU-UHFFFAOYSA-N 466.532 4.060 0 40 JIAB COCCCn1c(SCc2nc(-c3ccc(SC)cc3)no2)nc2cc3c(cc2c1=O)OCO3 33130626 ZGLGDLVKIXXHCA-UHFFFAOYSA-N 498.586 4.226 0 40 JIAB O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 33325473 HMCHOZFICMIMDC-LJQANCHMSA-N 470.620 4.214 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)c(Cl)c1 38755203 BUMUSJUFTKBHQN-UHFFFAOYSA-N 466.987 4.318 0 40 JIAB CCc1c(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)cnn1-c1ccccc1 40072532 QNHKQKDYJJKIOX-OAQYLSRUSA-N 458.474 4.155 0 40 JIAB Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)Nc5ccc(C)c(C)c5)CC4)nc3s2)c1 41077537 VDPXFMDRARCVPV-UHFFFAOYSA-N 488.617 4.093 0 40 JIAB Cc1ccc(NC(=O)COc2ccc(Cl)cc2)c(OCc2cc(=O)n3oc(C)cc3n2)c1 41089520 KMEWMHPVSYKXKP-UHFFFAOYSA-N 453.882 4.154 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(CN2CCC(C)CC2)cc1 44882363 ISXZCYLNZAOSRZ-UHFFFAOYSA-N 485.650 4.354 0 40 JIAB CCn1nc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(C(C)=O)c3)c2)c2c(c1=O)CCCC2 46027500 PLBLCOQBXHJFDD-UHFFFAOYSA-N 465.575 4.121 0 40 JIAB CN1C(=O)c2ccccc2[C@H](C(=O)Nc2nnc(C(C)(C)C)s2)[C@@H]1c1ccc2c(c1)OCO2 49545796 CERJSFNETVZXLR-OALUTQOASA-N 464.547 4.114 0 40 JIAB O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCN1CCN(c2ccc(F)cc2)CC1 53219112 SLHOTSULTKLUPX-UHFFFAOYSA-N 469.560 4.209 0 40 JIAB Cc1cccc(Cl)c1NC(=O)Cn1c(=O)n(Cc2ccccc2F)c(=O)c2sccc21 57426787 FRGYKYNZNIGDIB-UHFFFAOYSA-N 457.914 4.013 0 40 JIAB CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)Cn2c(CSC)nc3ccccc32)CC1 60331347 UMVSPKMQQVAOSH-SFHVURJKSA-N 469.630 4.058 0 40 JIAB COc1ccc(C2=NN(C(=O)CCC(=O)O)[C@H](c3cc4ccc(OC)cc4nc3Cl)C2)c(OC)c1 89467136 HUYCFVBKGMHDRY-NRFANRHFSA-N 497.935 4.457 0 40 JIAB C[C@H]1C[C@H](C)CN(CC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)C1 97993245 YXJPCDWYTDRVLD-PMOZRXSBSA-N 457.640 4.115 0 40 JIAB O=S(=O)(c1cccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)c1)N1CCOCC1 101060368 PHJCBHKXTIKGQZ-QPLCGJKRSA-N 477.611 4.459 0 40 JIAB O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 103012350 NCYBCDDMQVEKMS-PMACEKPBSA-N 485.462 4.238 0 40 JIAB CC(=O)O[C@H]1C[C@H](C(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]3[C@@H](CC[C@H]4C[C@H](OC(C)=O)CC[C@@]43C)[C@H]12 123205445 JMNKERZBPPNMPL-OTJBSBRGSA-N 476.610 4.249 0 40 JIAB COc1ccc(Nc2cnn([C@@]34C[C@H]5C[C@@H](C3)C[C@](C(=O)O)(C5)C4)c(=O)c2Cl)c(OC)c1 217529764 JTQLDNBLLDAEDY-DWAZAOQOSA-N 459.930 4.038 0 40 JIAB CC(C)(C)OC(=O)N[C@@]1(CN)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 218664288 HIAINZJTIBWGDO-LQWHRVPQSA-N 471.406 4.155 0 40 JIAB COC(=O)c1ccc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3C[C@@H]3CCCO3)o2)cc1 223329643 VCJKSLANMZBFMK-CDNPAEQRSA-N 463.559 4.280 0 40 JIAB COc1ccc(CN(C(=O)Cc2ccccc2)[C@@H](C(=O)NC[C@H]2CCCO2)c2ccccc2)cc1 223560434 KFIIGXNYNRQWOG-IXCJQBJRSA-N 472.585 4.303 0 40 JIAB CCNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1cc(C)c(Br)c(C)c1 223580640 DBFZUAXDPPBHQA-GOSISDBHSA-N 461.400 4.307 0 40 JIAB Cc1cc(C)cc(OCCNC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccccc2)c1 224057276 BUHILTXWPBBPSQ-UHFFFAOYSA-N 466.603 4.311 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(SCC(C)C)s1)N(c1cc(C)cc(C)c1)S(C)(=O)=O 224431520 BQHLJDWRDKONCH-INIZCTEOSA-N 456.659 4.086 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccn(C(C)C)c1 225660945 DYPORSGSKSOWAU-ZEQRLZLVSA-N 463.607 4.474 0 40 JIAB Cc1cccc(N2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)CC2)c1C 225748179 SMPGNZKHPWYXFW-UHFFFAOYSA-N 493.654 4.239 0 40 JIAB C[C@@H]1C[C@@H](C)CN(c2cc(N3CCCC3)nc(NC(=S)NCCCc3ccccc3)n2)C1 225964608 YAXPUEVRQULBDK-WOJBJXKFSA-N 452.672 4.478 0 40 JIAB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NC[C@H]4CCCO4)c(Cl)c3N2)cc1 245227299 AEDUETLJZQCMTK-ILXRZTDVSA-N 458.868 4.114 0 40 JIAB Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N(CCC(=O)O)CCc2ccccc2)cc1 257251420 JQRUXFANVYYQBS-SANMLTNESA-N 470.569 4.108 0 40 JIAB Cc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)NS(=O)(=O)c1cccc(Cl)c1 257274382 NKVAILBOWHXEIT-UHFFFAOYSA-N 485.009 4.016 0 40 JIAB COc1ccccc1Cc1cnc([C@@H]2CCCCN2C(=O)c2cc(-c3cn(C)nc3C)no2)o1 257278748 ODMXMAZEGQOGPV-NRFANRHFSA-N 461.522 4.338 0 40 JIAB CC[C@H](C(=O)N[C@H](C)c1cc(OC)ccc1OC)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O 260764786 MOPYCEHFYJOZKF-FOIQADDNSA-N 469.003 4.088 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)Nc1nnc(-c3ccccc3)s1)O2 260810937 LJHXUTRXIATETF-OAQYLSRUSA-N 492.582 4.109 0 40 JIAB COc1ccc(OC)c(N([C@@H](C)C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)S(C)(=O)=O)c1 260949432 XERUXRMCQNPYNR-MSOLQXFVSA-N 492.638 4.176 0 40 JIAB C[C@H]1CCc2cc(F)ccc2N1C(=O)Cn1cc(C(=O)C(=O)N2CCCCC2)c2ccccc21 408568537 HZPNFBKHZYPKDX-SFHVURJKSA-N 461.537 4.344 0 40 JIAB CC(C)NC(=O)[C@H](C)Oc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 408612792 YUHOMQOJPIJCFT-LBPRGKRZSA-N 464.893 4.452 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)CCc2ccccc2)c2ccc(F)cc2)cc1 408629698 GIJLTGXXHLIJGQ-HXUWFJFHSA-N 454.567 4.467 0 40 JIAB COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(SC)cc3)CC2)cc1Cl 408681519 XATYHMXYKBKZSJ-UHFFFAOYSA-N 455.001 4.110 0 40 JIAB COc1ccc(CCNC(=O)c2ccc(CN3CCN(c4ccccc4OC)CC3)cc2)cc1OC 408885332 ZMKDKCVBESGTRI-UHFFFAOYSA-N 489.616 4.007 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccccc2Cl)C(C)C)n1C 409356353 MRPJQQFKZRTFSB-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB COc1ccc([C@H](CC(=O)Nc2cc(F)c(F)c(F)c2)c2c(O)cc(C)oc2=O)c(OC)c1OC 524730028 RSRJNILNLIILET-AWEZNQCLSA-N 493.434 4.258 0 40 JIAB biogenic Cc1nccc(C(=O)N2CCC3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)CC2)n1 643558465 NNBOHLCUORIDSB-UHFFFAOYSA-N 456.974 4.044 0 40 JIAB CC(C)CN1CCOc2ccccc2CCCCC2(CCN(C(=O)c3nccnc3N)CC2)C1 643573271 AGYPJCAADYTHSC-UHFFFAOYSA-N 465.642 4.045 0 40 JIAB COc1ccccc1Cc1nnc(N2CCC[C@H](CNC(=O)C(C)(C)C)C2)n1Cc1ccc(C)nc1 1518472001 JFQQHICLZYFHGP-OAQYLSRUSA-N 490.652 4.008 0 40 JIAB COc1ccc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3F)c(=O)[nH]c2c1 917010 SQUNIABAVRETKT-UHFFFAOYSA-N 470.497 4.206 0 40 JIAB COc1ccc(-n2c(CNc3ccc(F)cc3)nnc2SCC(=O)Nc2nccs2)cc1 925248 BFPDRVDGBTWQMC-UHFFFAOYSA-N 470.555 4.214 0 40 JIAB CCOc1ccc(CN([C@H]2CCCC[C@@H]2C)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 933218 KSQHHLSQJZVSDV-CYFREDJKSA-N 494.679 4.105 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)[C@@H]2COc3ccccc3O2)cc1 1351762 ZCFYPPVWVNLHNO-UIOOFZCWSA-N 486.524 4.407 0 40 JIAB Cc1cc(C)c2cc(CN(Cc3ccco3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373259 WHCYYQJHQAGPFL-UHFFFAOYSA-N 468.561 4.170 0 40 JIAB CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12 2147042 VKXHEBAXIVIVBZ-WAIKUNEKSA-N 471.575 4.325 0 40 JIAB biogenic CCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CC(C)(C)NC2(C)C 3618389 WAYDHAULOOPACB-UHFFFAOYSA-N 499.662 4.396 0 40 JIAB COc1ccc(CNC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(OC)cc2)N3)cc1 4164834 LPXLYOIGSDLHDC-ICSRJNTNSA-N 460.456 4.491 0 40 JIAB CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)cc1 8614032 AQYZNPQLVDFTJD-UHFFFAOYSA-N 469.950 4.302 0 40 JIAB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(Cc4cccs4)n3C3CC3)c2C(N)=O)C1 8735182 NIPUMJCQTUWTPB-LBPRGKRZSA-N 487.676 4.281 0 40 JIAB CC(C)n1ncc2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)NCc4ccccc4)c3)cnc21 8751348 REPMAQAMAYYTNM-UHFFFAOYSA-N 483.981 4.396 0 40 JIAB O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1nc(-c2ccccn2)cs1 9223219 DZECSOVZILYLMP-UHFFFAOYSA-N 470.620 4.341 0 40 JIAB COc1ccc(C)cc1[C@@H]1c2c(C)nn(-c3ccccc3)c2NC(=O)[C@H]1NC(=O)c1ccccc1 9223702 MHYCFSCCMGFHLF-RPBOFIJWSA-N 466.541 4.380 0 40 JIAB CCc1nnc2n1N[C@@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1ccccc1C(F)(F)F)S2 9239325 YWSAZEOVBLRGLD-ROUUACIJSA-N 463.485 4.266 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)n1Cc1ccc2c(c1)OCO2)NCc1cccs1 9256132 TUSVHDCWKQHHFK-UHFFFAOYSA-N 464.572 4.192 0 40 JIAB CCCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1 9409316 OEQHZUZOGKJUOE-UHFFFAOYSA-N 481.987 4.290 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)/C=C/c3cccc(OC)c3OC)c2)cc1 9444274 ODNKDPWZLVZJAG-XNTDXEJSSA-N 468.531 4.165 0 40 JIAB Cc1nc(C)c(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCCC2)s1 9469808 INMNBAYXDYQJSQ-UHFFFAOYSA-N 462.641 4.177 0 40 JIAB O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(Cl)cc1)NCc1ccc2c(c1)OCO2 9491046 SIEYRCHMTVLSAP-UHFFFAOYSA-N 493.972 4.235 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(C/C=C/c3ccccc3)c(=O)n2C)cc1C 9518982 RQGSSKNXCBSWOM-VEGGFIAOSA-N 455.562 4.015 0 40 JIAB CC[C@H](C)c1ccccc1N1C[C@H](C(=O)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC1=O 9595290 OGKXTLUNCQQNFI-DLBZAZTESA-N 480.996 4.492 0 40 JIAB O=C(CCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccc(F)cc1 9616191 APPQBSGPQCSINX-UHFFFAOYSA-N 479.939 4.101 0 40 JIAB COC(=O)c1ccc(COc2ccccc2/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc1 9630469 YAEXLPJZOLXHGR-PTGBLXJZSA-N 497.551 4.328 0 40 JIAB C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1CC(=O)Nc1ccc(N2CCOCC2)cc1 9714215 IQSYLFYRDYCVPC-HXUWFJFHSA-N 483.572 4.003 0 40 JIAB CC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3nc4ccccc4s3)CC2)c1 9767483 WSWVAIJNQQUHSC-QFIPXVFZSA-N 497.642 4.263 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCCSc2ccccc21 9876602 OYVZJRCPPNGYAM-UHFFFAOYSA-N 471.623 4.262 0 40 JIAB CN(c1ccccc1C(=O)NCCSCc1ccccc1F)S(=O)(=O)c1ccccc1 10281407 ZGDCHYIUNZUBIZ-UHFFFAOYSA-N 458.580 4.314 0 40 JIAB Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 10314667 GGZBZTGLXQMTAQ-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOc1ccc(NC(=O)CN(Cc2ccccc2)C(C)C)cc1S(=O)(=O)N1CCCCC1 10931270 ZCEFQNFVHLWTAU-UHFFFAOYSA-N 473.639 4.109 0 40 JIAB COc1ccc(Nc2nnc(-c3ccc(NC(=O)C(=O)NCc4cccs4)cc3)s2)cc1 11797223 PIBYTLQCDUVTNU-UHFFFAOYSA-N 465.560 4.274 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1ccccc1)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1 12568247 RURVVMKGIKJVQL-DHLKQENFSA-N 466.578 4.327 0 40 JIAB CCOc1ccc(-c2nnc(S[C@H](C)C(=O)N3CCN(CC)CC3)n2-c2ccccc2F)cc1 12632771 MPBSTDUCEFDNEQ-GOSISDBHSA-N 483.613 4.117 0 40 JIAB C[C@@H](Sc1nnc(N2CCOCC2)n1-c1ccccc1)C(=O)c1ccc(Br)cc1 12634563 SNAYHTMKRRQOQM-OAHLLOKOSA-N 473.396 4.230 0 40 JIAB CCCc1ccc([C@@H](NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c2cccs2)cc1 12809746 HSKZJGXJWJSTPT-XMMPIXPASA-N 484.643 4.241 0 40 JIAB O=C(c1ccc(F)cc1Br)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 12929913 MCDIKWJEAHWEIQ-UHFFFAOYSA-N 479.737 4.250 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)N1CCC(C(=O)c2ccccc2)CC1 12931523 MKYPTINADPDGQO-OAQYLSRUSA-N 471.395 4.325 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccc(C)o1)N(C(=O)Cn1nnc2ccccc21)c1ccc(OC)cc1 13032166 USIAKJFMCYMGDV-VWLOTQADSA-N 489.576 4.421 0 40 JIAB CCCCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13497124 RUARZWNYZADGIN-AREMUKBSSA-N 477.609 4.259 0 40 JIAB O=C(NCCc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)NC(=O)N1CC(O)=Nc2ccccc21 13570998 YWDFKOAATGAEQB-JOCHJYFZSA-N 476.964 4.428 0 40 JIAB COc1ccc(-c2c(C)oc3cc(OCCN4C[C@@H](C)O[C@H](C)C4)ccc3c2=O)cc1OC 13608420 XGQKZHBKASZTJW-IAGOWNOFSA-N 453.535 4.274 0 40 JIAB biogenic O=C(CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1)NCCCN1CCCCCC1 13672063 OOVOWGCAKTXZFG-UHFFFAOYSA-N 482.021 4.057 0 40 JIAB COc1ccc(OC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c1 13683196 WIKZEFMKLFHOFY-CQSZACIVSA-N 487.405 4.191 0 40 JIAB CCOc1cc2c(cc1/C=C/C(=O)N1CCC(C(=O)Nc3ccc4c(c3)OCO4)CC1)O[C@@H](C)C2 14240931 QVHZKNRKSARAIV-PFWMLDTASA-N 478.545 4.028 0 40 JIAB COc1ccc(N(CC(=O)N[C@@H](C)c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)cc1 14311981 DSPKBRDVBSATMJ-IBGZPJMESA-N 468.575 4.085 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCN(c2cc(Cl)ccc2Cl)S(C)(=O)=O)cc1 14401334 QLPTYSNVTILBMB-UHFFFAOYSA-N 473.378 4.355 0 40 JIAB O=C(CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)Nc1ccccc1F 15183856 JPBFRHTXZNCJJU-UHFFFAOYSA-N 463.538 4.130 0 40 JIAB COc1ccc(OCCC(=O)Nc2ccc(OC)c(NS(=O)(=O)c3ccc(F)cc3)c2)cc1 15900782 TZBDSCQCLXMGBL-UHFFFAOYSA-N 474.510 4.051 0 40 JIAB Cc1cccc(Cn2c(=O)n(CCCCC(=O)NCc3cccs3)c(=O)c3ccccc32)c1 16840263 LVXPSJBZJAXIKU-UHFFFAOYSA-N 461.587 4.068 0 40 JIAB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccncc4)nn32)cc1 17243919 QIPCAIBRNJXAHX-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1 18011807 CAWPHLXWZQCABD-UHFFFAOYSA-N 466.847 4.443 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(Cc2ccc(C)cc2)c2nc3ccccc3n2[C@H]1c1ccc(O)cc1 19820844 YLAKESDQMPJHCE-ZEQRLZLVSA-N 455.514 4.366 0 40 JIAB COC(=O)c1cccc(NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 19856516 QCYLWOCZXHRAEW-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl)Nc1cc(F)ccc1F 20022824 SFWSZUHSIRZCMQ-UHFFFAOYSA-N 478.904 4.387 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccccc2)cc1OC 20494701 ACCUZNFTDBPEED-HXUWFJFHSA-N 482.602 4.393 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2ccc(Cl)cc2)c2ccccc21)Nc1ccccc1 20574115 DUGPEZCVKVBKGV-XMMPIXPASA-N 463.946 4.258 0 40 JIAB CC(=O)c1cccc(NC(=O)COc2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)c1 22233654 MEOCVFVHCCNUST-UHFFFAOYSA-N 470.522 4.012 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1)c1ccc(OC)cc1 22305830 SYFZHSAISALMKS-DEOSSOPVSA-N 468.575 4.167 0 40 JIAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2=O 22807894 DXXFSKLARWUBHT-XHCCPWGMSA-N 482.575 4.130 0 40 JIAB Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)CC1 24611626 XHVDKWLCGXTFBS-UHFFFAOYSA-N 497.661 4.238 0 40 JIAB CCOc1ccc([C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)N2CCOCC2)cc1OC 25044079 PTGXIFVPZNYZIP-AREMUKBSSA-N 474.601 4.493 0 40 JIAB O=C(C1CCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)CC1)N1CCc2ccccc2C1 26109123 ZPEXBYCJBJTACS-UHFFFAOYSA-N 467.418 4.120 0 40 JIAB O=C(NCc1ccc(-c2ccc(Br)cc2)o1)C1CCN(C(=O)c2ccco2)CC1 32870637 RTHGMYUBVXRHFD-UHFFFAOYSA-N 457.324 4.471 0 40 JIAB Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4ccc5c(c4)OCCCO5)c12)OC(C)(C)CC3 36370011 OCTULQVYSRXFMD-UHFFFAOYSA-N 465.502 4.384 0 40 JIAB biogenic O=C(CN(Cc1ccco1)C(=O)C1CCN(c2nc3ccccc3o2)CC1)Nc1ccccc1 40033903 GHNWTAXZIRGZEH-UHFFFAOYSA-N 458.518 4.305 0 40 JIAB CC(C)n1cnc2nc(COc3ccc(Cl)cc3NC(=O)c3ccccc3F)cc(=O)n21 41089759 TVFXLOVALFTDON-UHFFFAOYSA-N 455.877 4.096 0 40 JIAB COc1ccc([C@H](C)NC(=O)c2ccc(CS(=O)(=O)c3ccc(C)c(C)c3)o2)cc1OC 51317375 KDZJMSHJQPSNID-KRWDZBQOSA-N 457.548 4.379 0 40 JIAB CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)OCc2cccc(C)c2)cn3C2CC2)CC1 51364278 RQDLFJVAMARCPE-UHFFFAOYSA-N 463.553 4.283 0 40 JIAB COc1ccc(C(=O)N(CCc2ccccc2)c2ccccc2)cc1S(=O)(=O)NC(C)C 58009433 UYOOHTVHDNPKIX-UHFFFAOYSA-N 452.576 4.271 0 40 JIAB CCn1c(CN(C)Cc2ccc(Cl)c(Cl)c2)nc2cc(S(=O)(=O)N(C)C)ccc21 58169714 QPZBZZGOTWUSTM-UHFFFAOYSA-N 455.411 4.245 0 40 JIAB Cc1cc2c(cc1CNC(=O)CSc1nnc(-c3ccco3)n1-c1ccccc1)OCCCO2 64987194 JJFUKUVRONEPSU-UHFFFAOYSA-N 476.558 4.406 0 40 JIAB Cc1cc2nc(SCC(=O)NCc3ccc(F)c(Cl)c3)n(-c3ccc(F)cc3)c(=O)c2[nH]1 67237560 GNDKQGWLUNFKBY-UHFFFAOYSA-N 474.920 4.362 0 40 JIAB O=C(Nc1cc(Cl)ccc1O)C1CCN(C(=O)NC[C@H]2CCCN(Cc3cccs3)C2)CC1 78718315 XJPMVHOTUMRTPO-QGZVFWFLSA-N 491.057 4.379 0 40 JIAB COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cc(OC)c(O)c(OC)c2)cc1 85875039 UNCCDSZDFVRSIM-INIZCTEOSA-N 490.464 4.338 0 40 JIAB biogenic O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N[C@@H]1C[C@@H]2CC[C@@H]1C2 100604577 RIJARNUZIJTVTO-JXXFODFXSA-N 452.498 4.206 0 40 JIAB O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@H]2c1ccc(Br)cc1 100810959 FUKKCRWUMDKAFP-FKBYEOEOSA-N 462.347 4.138 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccc3c(c2)OCCCO3)n1C 101160914 CUTFYERKAJDBSP-UHFFFAOYSA-N 458.971 4.260 0 40 JIAB Cc1ccc(NC(=O)c2cnn3c2NC(C(=O)O)=C[C@@H]3c2ccc(Br)cc2)cc1 102901153 ATWMFJNKTQXSTD-GOSISDBHSA-N 453.296 4.190 0 40 JIAB COc1cc(C)c([C@@H](C)NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1C(C)C 223360159 UIYUWUDOSWAYDS-RTBURBONSA-N 476.639 4.476 0 40 JIAB COC(=O)c1cc(NC(=O)c2ccc(OC)c(COc3cccc(C)c3)c2)cc(C(=O)OC)c1 224116855 CURKNBCJCIAVNI-UHFFFAOYSA-N 463.486 4.408 0 40 JIAB CC[C@@H](C(=O)NCCOc1ccc(C(C)(C)C)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O 224302327 ZMMOKMZECLZJOO-NRFANRHFSA-N 467.031 4.377 0 40 JIAB CC[C@H](C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2 224404136 LNUQGUGUMDZGHA-HSZRJFAPSA-N 468.569 4.396 0 40 JIAB CCc1ccc(OCCNC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(C)ccc3O2)cc1 224505566 ROVGDFQTANFIGX-SANMLTNESA-N 494.613 4.017 0 40 JIAB CCOc1ccc(C(=O)Nc2ccc(OC)c(OC)c2)cc1CN(C)S(=O)(=O)c1ccccc1 224814085 WHCLBQKXNCEDJS-UHFFFAOYSA-N 484.574 4.176 0 40 JIAB CCCC[C@@H](CC)CNC(=O)CCCN(c1cc(OC)c(Cl)cc1OC)S(C)(=O)=O 224916507 IXYDJKUNKVRTML-MRXNPFEDSA-N 463.040 4.236 0 40 JIAB Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C)S(C)(=O)=O 225149808 GGAAZLBNHTYGHK-AWEZNQCLSA-N 482.027 4.399 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225160875 QNZYAJBVVQBHQQ-QZTJIDSGSA-N 483.996 4.048 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccccc1 225694113 FLXFRVYWCAIJNB-HXUWFJFHSA-N 452.576 4.385 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1Cl)Nc1ccc2c(c1)OCCO2 408591954 MNYXLELOWLLXFE-UHFFFAOYSA-N 492.912 4.069 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)cc1C 408651673 NTWCXXAEZNJYOK-QDXIBXLOSA-N 488.971 4.250 0 40 JIAB O=C(COC(=O)[C@@H]1CC(=O)N(c2cccc3ccccc23)C1)Nc1cccc(C(F)(F)F)c1 408659348 SDAWDXNEWOMKPL-MRXNPFEDSA-N 456.420 4.393 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)cc1 408664832 KSEODYWNHQUYOA-UHFFFAOYSA-N 460.914 4.116 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408668606 VFRLKAZWHPFIGF-UHFFFAOYSA-N 481.332 4.461 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3ccc(C(=O)Nc4ccc(I)cc4)cc3)C(=O)[C@@H]2C1 408687425 UVOSBIGWSFBRGN-RTBURBONSA-N 486.309 4.389 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@@H]1c1ccccc1OCC 408737568 DHPGFHVBXOJJPB-QKSFETHESA-N 490.625 4.320 0 40 JIAB COC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1Br 409018136 RYPNKUNIDVBZEL-WUXMJOGZSA-N 493.173 4.208 0 40 JIAB Cc1cccc(N(CC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)S(C)(=O)=O)c1C 409126421 OWBMVIOKAPBCQT-FQEVSTJZSA-N 479.602 4.199 0 40 JIAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)OC)c3ccc(Br)cc23)C1=O 409145260 PVJDPYFGEDOIKS-PXNMLYILSA-N 451.342 4.413 0 40 JIAB CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)C1=O 409207974 AEFFTBPDPFGKTR-STZFKDTASA-N 498.557 4.092 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc(Br)ccc1O 409412250 CASOVIJWCAGRCY-SWLSCSKDSA-N 453.406 4.220 0 40 JIAB CCOc1ccc([C@H](C)NC(=O)C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)cc1OCC 642743303 SGJYPPJEGSDYAH-SFHVURJKSA-N 476.577 4.500 0 40 JIAB CC(C)N1C(=O)c2ccccc2[C@@H](C(=O)N2CCC2)C12CCN(C(=O)c1ccccc1Cl)CC2 1549167066 LDHCBTMSOAQEJD-QHCPKHFHSA-N 480.008 4.195 0 40 JIAB COc1cccc(CN2CCCC[C@@H]3[C@H](OC)CCCN3C(=O)c3ccccc3OCC2)c1OC 2037980714 FZLCQBJBUPKLJC-ILBGXUMGSA-N 482.621 4.388 0 40 JIAB C[C@H]1CCCCN1S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)C2CCCC2)cc1 933697 MCEIDWYSMAQGNA-FQEVSTJZSA-N 476.664 4.383 0 40 JIAB COC(=O)c1ccc(NC(=O)CSc2cc(C)nc(SCC(=O)c3ccccc3)n2)cc1 1223971 MYBCWEHARHIOQO-UHFFFAOYSA-N 467.572 4.277 0 40 JIAB CC(C)(C)c1ccc(Cn2nnc3c(=O)nc(C4CCN(C(=O)C5CCCCC5)CC4)[nH]c32)cc1 1324737 FJXPUYLIOJCYAC-UHFFFAOYSA-N 476.625 4.147 0 40 JIAB COc1cccc(OC)c1C(=O)N1CCN(c2nc(C)nc3sc4c(c23)CC[C@@H](C)C4)CC1 1377137 ZAVJKTWVLXGSBT-OAHLLOKOSA-N 466.607 4.104 0 40 JIAB COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc3nsnc23)cc(OC)c1 1870226 QFAPNEJCPDRCJL-UHFFFAOYSA-N 494.558 4.196 0 40 JIAB CCOC(=O)[C@@](NC(=O)Nc1nc2ccccc2s1)(Oc1ccc(F)cc1)C(F)(F)F 2230019 FBDXUWJGUHCKFP-GOSISDBHSA-N 457.405 4.458 0 40 JIAB CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1 2494187 KTPTZPFRANWGMK-UHFFFAOYSA-N 462.597 4.353 0 40 JIAB CCOCCCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nc2c(oc3ccccc32)c1=O 2715897 JWKSEBXNMPMNJG-UHFFFAOYSA-N 497.573 4.317 0 40 JIAB COc1ccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)cc1 2723500 NHDZBRVAIYOPKN-UHFFFAOYSA-N 486.594 4.300 0 40 JIAB O=C(CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12)Nc1ccccc1Cl 3292321 CHFJVQVAYPAATE-UHFFFAOYSA-N 461.934 4.418 0 40 JIAB O=S(=O)(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1)N1CCOCC1 3317252 DHSLVLGCLOPTJT-UHFFFAOYSA-N 457.257 4.220 0 40 JIAB CCN(CC)CCCNC(=S)N(Cc1ccco1)Cc1cc2cc(C)c(C)cc2[nH]c1=O 6193230 BTARSHBROWENHY-UHFFFAOYSA-N 454.640 4.347 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2ncnc3sc(C)c(C)c23)cc1 6511976 ZKGAIMUFBHINKR-UHFFFAOYSA-N 464.638 4.069 0 40 JIAB CCCCNS(=O)(=O)c1ccc2[nH]c(SCC(=O)Nc3ccccc3Cl)nc2c1 8686223 MSOGYEHDULEQGN-UHFFFAOYSA-N 452.989 4.026 0 40 JIAB Cc1nc(SCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc(C)c1C 8719146 KGGQBCCLDXSJHP-UHFFFAOYSA-N 460.909 4.263 0 40 JIAB COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 8727134 GLGUZBFVEVFJGD-IBGZPJMESA-N 483.977 4.039 0 40 JIAB Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1 8832866 XTRIXFUWSQGTSC-UHFFFAOYSA-N 479.949 4.280 0 40 JIAB CCOc1c(Cl)cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(CC)CC)c2)cc1OC 8879255 QWVBDIOMUQSUPS-UHFFFAOYSA-N 454.976 4.339 0 40 JIAB Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3c(C)cc(C)cc3C)c3ccccc32)c(C)c1 9030594 ZAYJOGFNILVJHX-UHFFFAOYSA-N 498.626 4.128 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(Oc3ccccc3)c2)c(=O)n(-c2ccccc2)n1C 9124871 OXJPWDNVCMNQLX-LJQANCHMSA-N 471.513 4.461 0 40 JIAB O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)NC[C@H]1COc2ccccc2O1 9222846 IWDIUCKUQVNEDU-KRWDZBQOSA-N 464.572 4.044 0 40 JIAB CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Br)c(C)c2)cc1 9237853 OKLCCFPNBYBSAJ-OALUTQOASA-N 488.411 4.454 0 40 JIAB CCCCOc1ccc(-c2cc3c(=O)n(CC(=O)NCCc4ccc(Cl)cc4)ccn3n2)cc1 9319737 PHGHWFZNLQYLPX-UHFFFAOYSA-N 478.980 4.354 0 40 JIAB O=C(N[C@@H](c1ccccc1)C1CC1)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 9321989 XDIOKWXSSHGHOW-SANMLTNESA-N 493.604 4.218 0 40 JIAB O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccccc1N1CCCC1=O 9378750 RFDAGISCAAAPJR-UHFFFAOYSA-N 470.558 4.187 0 40 JIAB Cc1cc(CSc2ncccc2C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)no1 9446444 QFLORMXSOVMTGB-UHFFFAOYSA-N 472.592 4.097 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N(Cc1ccc(F)cc1)C1CC1 9605289 TYQDPMQJTOIRCB-UHFFFAOYSA-N 484.515 4.436 0 40 JIAB CN(C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1)[C@@H]1CCS(=O)(=O)C1 9662381 KRZQVBBDCHWSLV-HXUWFJFHSA-N 490.695 4.095 0 40 JIAB CC(=O)NCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)s1 9789321 DXWDPRVWTMEHSL-UHFFFAOYSA-N 452.561 4.259 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN(C)C2CCCCC2)c1C(=O)N1CCOCC1 9833518 XSRLOPZAUSVNJL-UHFFFAOYSA-N 455.624 4.399 0 40 JIAB COc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CC2)cc1S(=O)(=O)N1CCCC[C@@H]1C 10032264 LFOCOWPMDGZCFF-KRWDZBQOSA-N 460.571 4.202 0 40 JIAB CC(C)CNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)cc1Cl 10037768 ZMJMOONXDQWILI-UHFFFAOYSA-N 488.412 4.029 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)c(C)cc2C)cc1 10435092 LHNMCEBKHPFMBS-UHFFFAOYSA-N 476.595 4.401 0 40 JIAB Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1NC(=O)c1ccco1 11284174 JGFHFSJOLNGRRH-UHFFFAOYSA-N 489.528 4.308 0 40 JIAB O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@@H]1CCCO1)C(=O)[C@@H]1COc2ccccc2O1 12465828 ORBZLGTZXQISKO-UCGXPXSYSA-N 478.589 4.024 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)nc3ccccc32)c1 12535588 FZACNOKGVQFVGT-OAQYLSRUSA-N 483.659 4.384 0 40 JIAB Cc1cccn2cc(COc3ccc(C(=O)Nc4ccccc4C(=O)NC[C@H]4CCCO4)cc3)nc12 12541407 WIWWIIIPKLHPFF-HSZRJFAPSA-N 484.556 4.383 0 40 JIAB Cc1ccc(N(CCC(=O)NCc2nc3ccccc3[nH]2)S(=O)(=O)c2ccc(C)cc2)cc1 12603113 CKXUKHQQPVOYRY-UHFFFAOYSA-N 462.575 4.082 0 40 JIAB O=C1[C@H]2CCCC[C@H]2C(=O)N1CCC(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CCCC1 12644162 DVYZLDXKPREVAD-BGYRXZFFSA-N 484.984 4.227 0 40 JIAB CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)cc1 12807434 VQTHJDCEDADUEC-XMMPIXPASA-N 473.639 4.077 0 40 JIAB Cc1ccc(-c2nc(C)sc2CC(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 12819795 ZKQJHMGVVLRBQJ-UHFFFAOYSA-N 483.659 4.460 0 40 JIAB O=C(CCc1nc2ccccc2n(CCc2ccccc2)c1=O)N[C@@H]1CCOc2ccccc21 12933011 WJKBEPKFEQFXTE-JOCHJYFZSA-N 453.542 4.212 0 40 JIAB O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1F)NCC12CC3CC(CC(C3)C1)C2 13096941 VXOAMYWSHZFKCG-UHFFFAOYSA-N 488.600 4.488 0 40 JIAB C[C@H]1N=C(SCC(=O)c2ccc(F)cc2)N2[C@H](C)N=C(SCC(=O)c3ccc(F)cc3)N12 13464516 HXFZSFMBKDNSMW-OKILXGFUSA-N 474.558 4.447 0 40 JIAB COc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)c(OC)c1 13496255 ATXOYHGQCLBXEP-SANMLTNESA-N 455.562 4.081 0 40 JIAB COc1ccc(OC)c([C@@H](c2nnnn2C2CCCCC2)N2CCN(c3ccccc3)CC2)c1 13503837 LTXRMBWGNXGMDB-VWLOTQADSA-N 462.598 4.107 0 40 JIAB COc1ccc(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc1C(=O)N1CCCCC1 13568857 FULSBSWANRUFJN-UHFFFAOYSA-N 464.587 4.389 0 40 JIAB CCOC(=O)c1cccc(NC(=O)[C@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)c1C 13671582 DLQWSUBVOJOPSA-ZDUSSCGKSA-N 473.378 4.272 0 40 JIAB O=C(CSc1nnc(-c2ccccc2Br)o1)Nc1ccc2c(c1)OCCCO2 14169680 AOBRGSFARCRUFZ-UHFFFAOYSA-N 462.325 4.391 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 14269309 NBERMHUYPCVCJJ-JLHYYAGUSA-N 458.012 4.444 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2)cc1 14291490 NJNIXSBZOKXUOF-UHFFFAOYSA-N 450.969 4.391 0 40 JIAB CCCCc1nn2c(=O)cc(COC(=O)c3ccccc3NC(=O)c3ccc(OC)cc3)nc2s1 15771960 ODOSRMJPVBNNAZ-UHFFFAOYSA-N 492.557 4.112 0 40 JIAB CCOC(=O)c1ccc(NC(=O)[C@@H]2C[C@H]3CCCN3[C@@]23C(=O)Nc2c(C)cc(Cl)cc23)cc1 16033291 DJEIXMPUWMBXGD-KNOQFWTLSA-N 467.953 4.096 0 40 JIAB COc1ccc(NC(=O)Cn2c3ccc(C)cc3c3ncn(Cc4ccccc4)c(=O)c32)cc1OC 16841801 QRCTWHJSTMDIRI-UHFFFAOYSA-N 482.540 4.364 0 40 JIAB COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)ccc1O 18180299 XNAWUXHNKFQZPE-BDTNDASRSA-N 450.878 4.105 0 40 JIAB CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCCCC3)ccc1C)O[C@H](C)C2 18238225 DJXIHKKZRMASOF-QGZVFWFLSA-N 458.580 4.144 0 40 JIAB CCOc1ccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)N4CCCN4[C@]3(c3ccccc3)C2=O)cc1 19171240 ZGUXVWXGNUPKJY-OARDWFSCSA-N 453.542 4.148 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccccc2C(=O)Nc2ccccc2C(=O)NC(C)C)cc1 19856962 WDTMERDPNCIRFL-UHFFFAOYSA-N 465.575 4.211 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)Cc2c(F)cccc2Cl)cc1 20012224 MXNAGXRAEXPDQR-UHFFFAOYSA-N 478.948 4.434 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cc(F)ccc3C)C2)cc1Cl 20017525 MEYVQESAWQTWGT-HNNXBMFYSA-N 454.951 4.226 0 40 JIAB O=C(c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl)N1CCN(c2ccc(F)cc2)CC1 20045968 DUPVXMDPVZFPNU-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB COc1ccccc1CNC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 20235363 MMXRNMXPYRJVHF-UHFFFAOYSA-N 458.967 4.169 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cccc(Cl)c2C)cc1 20236417 JORLKZBWTPHCBG-UHFFFAOYSA-N 490.050 4.456 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCSCc1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1 20237550 PKXTYJKOSPOXQV-UHFFFAOYSA-N 480.961 4.174 0 40 JIAB COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4cccnc4)cc3c2)cc1C 20447983 QEMWBBCPEQDQCB-UHFFFAOYSA-N 481.599 4.368 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(=O)n(-c2ccccc2)n1C 20853311 RICRRNPYPCSVIS-QGZVFWFLSA-N 472.545 4.029 0 40 JIAB C[C@@H]1CCCC[C@@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O 22096145 KRPAAENKJLYTAR-NFQMXDRXSA-N 457.578 4.429 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(N(Cc3ccc(F)cc3)S(C)(=O)=O)cc2)cc1 22232566 ZDBVKYGRFCJGMU-UHFFFAOYSA-N 456.539 4.372 0 40 JIAB COc1cc(/C=C/C(=O)OCC(=O)N2CCc3sccc3C2)ccc1OCc1c(C)noc1C 22314034 NBZINKFQLHXECR-FNORWQNLSA-N 482.558 4.082 0 40 JIAB COc1ccc(-c2n[nH]c(=S)n2CC(=O)N(C)Cc2ccccc2OC(F)(F)F)cc1 31076059 NBAFKIUGFHPQKR-UHFFFAOYSA-N 452.458 4.173 0 40 JIAB C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1nnc(-c2ccccc2Br)o1 32910784 KQQSBUHXKBIBQV-NSHDSACASA-N 464.703 4.014 0 40 JIAB CCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2ccc(Br)s2)cc1OCC 32966689 OFJMAZNSRGKQRV-DHZHZOJOSA-N 467.385 4.418 0 40 JIAB CC(C)n1cnc2nc(CSc3ccccc3NC(=O)COc3ccc(Cl)cc3)cc(=O)n21 33014347 YHTUEKWCAXDLDQ-UHFFFAOYSA-N 483.981 4.435 0 40 JIAB Cc1ccc(C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 35099254 ZHCQVLVRZGUEJE-WOIUINJBSA-N 462.399 4.498 0 40 JIAB CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3ccccc3S(C)(=O)=O)nc12 35597627 JVTPYRRUJUXVFR-UHFFFAOYSA-N 498.630 4.259 0 40 JIAB Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)cc1 36370290 XYSFKTWUFAXQHP-YADARESESA-N 473.639 4.426 0 40 JIAB O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)N1CCC(Cc2ccccc2)CC1 38790978 FCMLFWBZHNEKDT-UHFFFAOYSA-N 466.379 4.154 0 40 JIAB CCOc1ccc(-n2ncc(C(=O)NC[C@@H](c3ccc(OC)cc3)c3c[nH]c4ccccc34)c2C)nn1 40040007 HJCRNKLMDKQWGI-QHCPKHFHSA-N 496.571 4.421 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3cc(Cl)cc(Cl)c3)[nH]c(=O)c21 40399441 DHTYPOLQJJTGFZ-CQSZACIVSA-N 458.305 4.193 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)COc1cc3c(c4oc(=O)cc(C)c14)CCC(C)(C)O3)CC2 62001482 ZWFGMTFVCUMPII-UHFFFAOYSA-N 493.556 4.186 0 40 JIAB biogenic Cc1cccc(-c2noc(-c3cccn4c(=O)n(CC(=O)Nc5cc(Cl)cc(Cl)c5)nc34)n2)c1 67218886 LCXUZOHUHJWDSR-UHFFFAOYSA-N 495.326 4.467 0 40 JIAB CN(C)S(=O)(=O)c1ccc(CN[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)s1 69371704 YNKWMPAZQWXVCY-HXUWFJFHSA-N 497.564 4.487 0 40 JIAB COc1ccc(NC(=O)[C@]23CCC(=O)N2c2cc(Cl)ccc2S3)cc1N1CCCC1=O 72274518 UJIFORZKUKKCEB-JOCHJYFZSA-N 457.939 4.043 0 40 JIAB CCOc1ccc([C@H]2CCCN2C(=O)[C@H]2CCCN(C(=O)CCOc3ccccc3)C2)cc1 84807969 YTRVGNYSFSQJFD-WIOPSUGQSA-N 450.579 4.457 0 40 JIAB Cc1cccc(N(CCCC(=O)NCCCc2cccc(OC(C)C)c2)S(C)(=O)=O)c1C 223194382 DFTWCSWSFRXDAU-UHFFFAOYSA-N 460.640 4.386 0 40 JIAB CCCCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc2c(c1)OCCO2 223234249 HNAGJZZGQLLQQQ-SFHVURJKSA-N 458.986 4.377 0 40 JIAB O=C(NCCCO)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223361027 WRGFSJLFZQZDGI-VWLOTQADSA-N 450.966 4.151 0 40 JIAB COc1ccc(N(CCCC(=O)NCCOc2cccc3ccccc23)S(C)(=O)=O)cc1Cl 223533489 OFMOZVBYOHEKQC-UHFFFAOYSA-N 491.009 4.243 0 40 JIAB CCOc1ccc(-c2noc(CN(C)S(=O)(=O)Cc3ccc(Cl)cc3Cl)n2)cc1 223630881 QKHFMTDVYMZJNR-UHFFFAOYSA-N 456.351 4.404 0 40 JIAB Cc1ccc(C)c(OCC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC(C)C)c1 224728168 PUSBQRSXLWSGAZ-GOSISDBHSA-N 461.400 4.387 0 40 JIAB Cc1ccc(NS(=O)(=O)c2cc(C(=O)NC[C@@H]3COc4ccccc4O3)ccc2Cl)c(C)c1 225251696 FJXYUKCWMALPAF-GOSISDBHSA-N 486.977 4.327 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nnc(-c4ccc(C)cc4)s3)CC2)cc1 225526151 LRZYRHUBYPZBGH-UHFFFAOYSA-N 488.660 4.275 0 40 JIAB CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2cccc3cccc1c23 225561106 HOGSRQFGAPZDSW-HHHXNRCGSA-N 491.591 4.495 0 40 JIAB COc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1C(C)C 225671017 OEEHZQLKOCUOQC-ZEQRLZLVSA-N 463.607 4.474 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(SC(C)C)s2)c2ccccc2F)cc1 225712396 LOBYVGRZFAPFAF-UHFFFAOYSA-N 480.612 4.320 0 40 JIAB COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)ccc1Cl 225744310 XNMJBTQMIIEGDU-UHFFFAOYSA-N 488.974 4.352 0 40 JIAB COc1ccc(CNC(=S)Nc2nc(N3CCCC3)cc(N3CCc4ccccc4C3)n2)cc1 225930391 NDDQKZCSIRSZOT-UHFFFAOYSA-N 474.634 4.135 0 40 JIAB CC(=O)N[C@@]12CNCC[C@@H]1[C@@H](c1ccccc1)N(C(=O)C(C)(c1ccccc1)c1ccccc1)C2 257211855 CATHHYULGWFEKJ-YCVRVPNXSA-N 467.613 4.061 0 40 JIAB O=C(C[C@]1(COc2ccc(F)cc2)CCCN(C(=O)c2ccc(F)c(Cl)c2)C1)N1CCOCC1 257222406 DTEIZDURWYCTHN-RUZDIDTESA-N 492.950 4.169 0 40 JIAB Cc1ccc([C@@H](NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c2ccccc2)cc1 260759298 ACKPPKDPSNOAAE-CYFREDJKSA-N 452.576 4.064 0 40 JIAB CCOc1ccc(N([C@H](CC)C(=O)NCCOc2ccccc2C(C)(C)C)S(C)(=O)=O)cc1 260912695 BLVHDUJTLQCQPF-JOCHJYFZSA-N 476.639 4.123 0 40 JIAB O=C(NC1CCCC1)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1 408614637 FTRMLRWMURNLTF-OAHLLOKOSA-N 459.468 4.369 0 40 JIAB O=C(Oc1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 408655450 HBWQMSKRPWZIOX-WDJPJFJCSA-N 480.520 4.254 0 40 JIAB CCCCOC(=O)c1cccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2C)c1 408670080 XBEZFTJMSXHMCC-UHFFFAOYSA-N 454.523 4.161 0 40 JIAB COc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(C(C)C)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409056379 QXUQATNOTZHOCD-MHJDAMONSA-O 476.984 4.488 0 40 JIAB Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)c1 409131074 LQXPEPPPHNSCCQ-HNNXBMFYSA-N 457.987 4.307 0 40 JIAB CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Br)cc2)C1=O 409187705 AUCSLOXFGMUSAH-OQLLNIDSSA-N 466.129 4.313 0 40 JIAB CCc1cccc(CC)c1NC(=O)COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1 409247853 OJJOJDXXIIDXJA-UHFFFAOYSA-N 466.603 4.350 0 40 JIAB COc1cc2c(cc1OC)CC(=O)N(CCC(=O)N[C@H]1CCCc3c1[nH]c1ccc(F)cc31)C=C2 524735470 DMECICCFUHXGGR-QFIPXVFZSA-N 477.536 4.264 0 40 JIAB O[C@]1(COc2ccccc2F)CCCN(Cc2ccc(OCCN3CCCCC3)cc2)CC1 585271591 IRLKLLBZAOIXER-HHHXNRCGSA-N 456.602 4.486 0 40 JIAB COc1ccccc1CN1CC[C@H]2CC(=O)Nc3ccc(-c4cnn(C)c4)cc3OCC[C@H]2C1 1534646382 ITJWGOJLVROCBY-SFTDATJTSA-N 460.578 4.345 0 40 JIAB CN1C(=O)COc2ccc(C(=O)N3CCN(Cc4ccccc4)CCCNc4ccccc4C3)cc21 2037883906 GVPNJHUPCHOYSW-UHFFFAOYSA-N 484.600 4.002 0 40 JIAB COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C2=C(N=3)c3ccccc3CC2)cc(OC)c1O 680436 RYQMRCNCRFLTLS-GTWFGUSFSA-N 496.588 4.042 0 40 JIAB COc1ccc(N(CC(=O)Nc2ccc(C)cc2C)S(=O)(=O)c2ccccc2)c(OC)c1 821522 UQPJTJJIDMNOIW-UHFFFAOYSA-N 454.548 4.155 0 40 JIAB Cc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)[C@H](C(=O)NC3CCCC3)c3cccs3)n2)o1 886245 TYOFDWRDQNEEHE-QHCPKHFHSA-N 496.637 4.264 0 40 JIAB COC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OCc1ccccc1 959035 DIEDCLGSAULADL-IBGZPJMESA-N 455.312 4.082 0 40 JIAB Cc1ccc2cc(CN(Cc3ccccc3)Cc3nnnn3CCc3ccccc3)c(=O)[nH]c2c1 1373187 LVGKMULIKGTRNM-UHFFFAOYSA-N 464.573 4.268 0 40 JIAB O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](CCc3ccccc3)N2C(=O)CN1Cc1ccc2c(c1)OCO2 2092933 YZJCXRUNWHLEKM-RPBOFIJWSA-N 493.563 4.366 0 40 JIAB biogenic COc1cc(NC(=O)CSc2nnc(COc3ccccc3)n2Cc2ccco2)cc(OC)c1 2210260 AKDBEKNNSXIKHQ-UHFFFAOYSA-N 480.546 4.246 0 40 JIAB COc1ccc(CCNC(=O)c2c(N)n(-c3ccc(C)cc3)c3nc4ccccc4nc23)cc1OC 2286645 RLVYLABQNXSLRL-UHFFFAOYSA-N 481.556 4.454 0 40 JIAB COc1ccc(OC)c([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2421225 HAHNARCNZYLDKT-GOSISDBHSA-N 469.906 4.373 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(F)cc1)cn2Cc1ccc(OC)cc1 2692251 AGDRRFGUOXTMAU-UHFFFAOYSA-N 467.518 4.429 0 40 JIAB O=C(COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1cccc2ccccc12 3317458 ACFYWTFVDCZHJY-UHFFFAOYSA-N 480.586 4.129 0 40 JIAB O=C(N[C@@H]1CCCc2ccccc21)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 3351838 JEXBCUDDEDTSGW-AREMUKBSSA-N 475.614 4.005 0 40 JIAB aggregator CSCC[C@H](NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1 3352227 LURVIFHIDSJXFK-QFIPXVFZSA-N 486.663 4.352 0 40 JIAB COc1ccc(/C=C2\SC(=O)N(CCNC(=O)C(C)(C)Oc3ccc(Cl)cc3)C2=O)cc1 3360473 YWOTZAUTXDAZGT-RGEXLXHISA-N 474.966 4.359 0 40 JIAB CCOc1cc([C@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)ccc1OC(C)=O 3640742 PVDCYPLPCMZVMO-HSZRJFAPSA-N 480.546 4.419 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3c4c(sc3ncn12)C[C@@H](C)CC4 6599993 XOIQMRKANCMQFU-ZDUSSCGKSA-N 481.603 4.371 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=O)COc4ccc(Br)cc4)cc3n2)cc1 8448878 NVXZSSBMKMSXMU-UHFFFAOYSA-N 453.296 4.209 0 40 JIAB Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2NCCCOC(C)C)cc1 8613145 ORMATQRXGROUIT-UHFFFAOYSA-N 494.660 4.344 0 40 JIAB O=C(COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1)NCCc1ccccc1 8805990 YTDBKNMGSAGAAQ-UHFFFAOYSA-N 478.504 4.156 0 40 JIAB Cc1c(S(=O)(=O)CCNC(=O)NCc2ccccc2)c2ccccc2n1Cc1ccccc1 8808548 SBCCLJXNGOWFOL-UHFFFAOYSA-N 461.587 4.271 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 8814637 GNCHJZSXQZOOSN-UHFFFAOYSA-N 487.931 4.396 0 40 JIAB CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2)s1 8912454 INZNQOIHMUNNQQ-UHFFFAOYSA-N 456.998 4.035 0 40 JIAB Cc1noc(C)c1COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1 8920440 NNYYKWRLFNZHPU-UHFFFAOYSA-N 495.557 4.123 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(C)c3cc(N4C[C@H](C)C[C@@H](C)C4)c(F)cc3c2=O)cc1 9119275 BDKGXIBSVMHSKW-HZPDHXFCSA-N 458.555 4.001 0 40 JIAB O=C(COC(=O)C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)NC(=O)Nc1ccccc1F 9196748 XNVFJHLACTUYFO-NRFANRHFSA-N 497.910 4.232 0 40 JIAB Cc1cc(NC(=O)[C@@H]2Sc3nnc(C)n3N[C@@H]2c2ccc(F)cc2)ccc1Br 9237664 UUJLNIHMSNXDLY-IAGOWNOFSA-N 462.348 4.194 0 40 JIAB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)c1 9448061 FKWBCTRKVXXZTE-UHFFFAOYSA-N 497.577 4.167 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1cccc(Cl)c1Cl 9491157 HMEHUERBVPKWNU-UHFFFAOYSA-N 473.378 4.194 0 40 JIAB CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 9645925 TYYNYZPGERCJAS-UHFFFAOYSA-N 474.579 4.242 0 40 JIAB CCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)c(OC)cc2OC)cc(OCC)c1OCC 9684451 LCUOVSJLTWGCFS-UHFFFAOYSA-N 481.929 4.349 0 40 JIAB COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 9694967 OSTFHHXMFWTJKG-UHFFFAOYSA-N 480.995 4.400 0 40 JIAB CN(C)CCN(C(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1)c1nc2ccccc2s1 9715031 HNKKLBVEFIGSEL-UHFFFAOYSA-N 498.605 4.445 0 40 JIAB CCCCn1c(COC(=O)c2cc(Cl)ccc2Cl)nc2cc(S(N)(=O)=O)ccc21 9724721 BDINQZFMCLFSKR-UHFFFAOYSA-N 456.351 4.148 0 40 JIAB CC(C)n1ncc2c(C(=O)NCC(=O)Nc3ccccc3Br)cc(C3CC3)nc21 9797430 TUQPZZNDNAVWSQ-UHFFFAOYSA-N 456.344 4.021 0 40 JIAB C[C@@H](NC(=O)CCc1nnc2n(Cc3ccc(F)cc3)c(=O)c3ccccc3n12)c1ccccc1 9831441 JQRDYBLZRCBQGM-GOSISDBHSA-N 469.520 4.042 0 40 JIAB O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCC[C@H](C(F)(F)F)C1 10286456 OXIYXIGGXRHNMZ-IBGZPJMESA-N 454.514 4.041 0 40 JIAB COc1c(C(=O)Nc2ccccc2C(=O)NCCN(C)C)cc2ccccc2c1Br 10312759 LGGKXLGPJUSWRM-UHFFFAOYSA-N 470.367 4.155 0 40 JIAB CCc1ccc([C@@H]2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nc(CCCO)nn32)cc1 11859616 HFYNHKPWKISODW-JOCHJYFZSA-N 451.958 4.346 0 40 JIAB COc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 11997227 IQMGLLIHTUESQX-HSZRJFAPSA-N 493.629 4.013 0 40 JIAB CN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)c2cccs2)[C@@]1(O)C(F)(F)F 12139938 UYVLCEWZQURMDG-WOSRLPQWSA-N 452.376 4.213 0 40 JIAB COc1cc2c(cc1NC(=O)[C@H](C)OC(=O)c1ccc(=O)n(Cc3ccccc3)n1)oc1ccccc12 12541597 HUTZQNHUQRZRAU-KRWDZBQOSA-N 497.507 4.384 0 40 JIAB COc1ccc(C)cc1-n1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nnc1-c1cccs1 12544247 TZCIEHZPIQIVBY-JKSUJKDBSA-N 458.609 4.089 0 40 JIAB Cc1cc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)nc(C(C)C)n1 12567483 MFTNMEQFXYGMJX-UHFFFAOYSA-N 481.604 4.178 0 40 JIAB CCOc1ccc(OCCNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 12765691 SVNWVBMHXMLKNN-UHFFFAOYSA-N 475.570 4.072 0 40 JIAB Cn1ccnc1C(=O)c1ccc(NC(=O)c2cc(Br)c(Br)s2)cc1 12773959 UDBWIRSFXFULDV-UHFFFAOYSA-N 469.158 4.490 0 40 JIAB O=C(CN1CCN(C(=O)/C=C/c2cc(Cl)ccc2Cl)CC1)Nc1ccccc1Cl 12866960 KQMUJNCYFPKEOW-VMPITWQZSA-N 452.769 4.443 0 40 JIAB O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCCc1c[nH]c2ccccc12 12893718 GPSVDZLFXDBGSC-UHFFFAOYSA-N 454.482 4.385 0 40 JIAB biogenic COc1cccc(CN(C(=O)CSc2nnnn2C2CC2)C23CC4CC(CC(C4)C2)C3)c1 12923814 DQBXOESZPMFKPZ-UHFFFAOYSA-N 453.612 4.106 0 40 JIAB Cc1cccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NCCC(C)C)c2ccco2)c1 13031473 MIBCWQMEZRKJQT-VWLOTQADSA-N 459.550 4.270 0 40 JIAB O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccccc1C(F)(F)F 13057896 YUDDODSTVFCGIR-UHFFFAOYSA-N 454.392 4.362 0 40 JIAB CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 13063858 YXFQHQZSGNKVRM-AHWVRZQESA-N 486.620 4.198 0 40 JIAB CCN(CC(=O)NCc1cccs1)C(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl 13120848 OSVPIPHSYNKTPA-ZHACJKMWSA-N 460.962 4.213 0 40 JIAB O=C(Cn1nnc(COc2ccccc2)n1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 13121181 SFRQXHKQZALLBC-UHFFFAOYSA-N 496.449 4.162 0 40 JIAB COC(=O)c1ccc(COC(=O)c2ccc(N3C(=O)c4c(C)nc5ccccc5c4C3=O)cc2)cc1 13483301 ZKHIFIKTNVWFDO-UHFFFAOYSA-N 480.476 4.487 0 40 JIAB O=C(NCC(=O)N(c1cccc(F)c1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1 13506569 BEASDLZQHXQGOH-XMMPIXPASA-N 481.499 4.121 0 40 JIAB CC(C)c1ccc(CN(C(=O)c2ccccc2Br)[C@H]2CCS(=O)(=O)C2)cc1 13758184 PFOBACVVRHDMBX-SFHVURJKSA-N 450.398 4.402 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CSc2ccc3c(c2)OCCO3)cc1 14071349 HYGNWCZMPSBJPH-UHFFFAOYSA-N 450.516 4.450 0 40 JIAB CCN1c2ccccc2-c2nc(SCC(=O)Nc3cccc(SC)c3)ncc2S1(=O)=O 15731772 ZQTUFFZKTJSRFJ-UHFFFAOYSA-N 472.617 4.125 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3C[C@@H](C(=O)N4CCOCC4)Oc4ccccc43)c3ccccc3n2)cc1 16964361 SOSBMJFSLZIAHZ-NDEPHWFRSA-N 493.563 4.477 0 40 JIAB Cc1ccc(-c2csc(NC(=O)COCC(=O)Nc3nc(-c4ccc(C)o4)cs3)n2)o1 17121665 GULDWMLWBATKOE-UHFFFAOYSA-N 458.521 4.330 0 40 JIAB COCCSc1ccccc1C(=O)Nc1nnc(CCNC(=O)c2ccccc2Cl)s1 17971846 LXYMXAGNIXCAPS-UHFFFAOYSA-N 477.011 4.155 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cc(Br)ccc2Cl)cc1 18206160 HALYTPTUGHPZND-UHFFFAOYSA-N 459.793 4.063 0 40 JIAB CCn1c(-c2cccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)c2)cs/c1=N\c1ccccc1 18246825 LWZOZYJBGVJDRA-FUSAGRRXSA-N 457.621 4.267 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1 20010325 GCJCQZTUMXCYIG-HXUWFJFHSA-N 452.576 4.072 0 40 JIAB COc1cc(OC)cc(C(=O)N2CCN(c3ccc(NC(=O)c4cccc(C)c4)cc3)CC2)c1 20411603 XQOBHCJTCHKQSA-UHFFFAOYSA-N 459.546 4.227 0 40 JIAB COc1ccc(C)cc1N(CC(=O)N[C@H](C)c1ccc(F)cc1)S(=O)(=O)c1ccccc1 20485425 LUIQEUMDVIKRJX-GOSISDBHSA-N 456.539 4.215 0 40 JIAB O=C(CN1C(=O)[C@]2(SCC(=O)N2c2cccc(Cl)c2)c2ccccc21)Nc1ccccc1F 20574135 MHVXEYAOKXOGIL-XMMPIXPASA-N 481.936 4.397 0 40 JIAB O=C(N[C@@]1(C(F)(F)F)N=C(c2ccccc2)N(Cc2ccco2)C1=O)c1ccccc1Cl 20624726 AIQQNTKKLQHPIU-NRFANRHFSA-N 461.827 4.411 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1C 22247322 VVCYDXFQZLTSEK-HYBUGGRVSA-N 466.603 4.161 0 40 JIAB COc1ccc(OC)c(NC(=O)CN(c2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 22275118 ZYMNVQILTCQZDN-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB O=C(Cc1ccccc1)NCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 22471945 DSFYGFKMLLEWCC-UHFFFAOYSA-N 455.436 4.255 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)c1c(C)nn(Cc2ccccc2)c1Cl 23796476 VTIGUOLPTYETRY-UHFFFAOYSA-N 475.774 4.333 0 40 JIAB CCCOc1c(Br)cc(C(=O)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1OC 25210566 ZSXIKKQARBDHQE-UHFFFAOYSA-N 493.373 4.420 0 40 JIAB Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C)C(=O)N(C)Cc2ccc(Br)s2)c1C 32678761 HDNWNZISLZZKQD-OAHLLOKOSA-N 473.458 4.070 0 40 JIAB Cc1ccc(NC(=O)Cn2nc3c(Oc4cccc(C)c4C)nccn3c2=O)c(Br)c1 33308997 VSRLRNOAGMXACA-UHFFFAOYSA-N 482.338 4.010 0 40 JIAB C[C@@H](NC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1 33588685 SZNVOZSCUARRRU-CJFMBICVSA-N 491.632 4.464 0 40 JIAB COc1ccc(Cl)cc1NC(=O)Cn1nc2c(Oc3ccccc3C)nc3ccccc3n2c1=O 35371843 UGRIUNCXWHDBDN-UHFFFAOYSA-N 489.919 4.446 0 40 JIAB O=C(NCCc1c[nH]c2ccccc12)c1cccc(N2C(=O)[C@H]3Cc4ccccc4CN3C2=O)c1 36569786 RSJKGHIJMNZIEZ-RUZDIDTESA-N 464.525 4.034 0 40 JIAB biogenic CCCSc1ncc(Br)c(C(=O)NCCCC(=O)Nc2ccc(F)cc2)n1 46086479 YNNIPZAFPQHMMA-UHFFFAOYSA-N 455.353 4.029 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(F)ccc3Cl)nc3[nH]ncc3c2=O)cc1Cl 51316616 GSAMGDIOZAXAJO-UHFFFAOYSA-N 494.335 4.294 0 40 JIAB COC(=O)[C@](C)(NC(=O)COc1ccc(C2SCCCS2)cc1)c1cc(F)ccc1F 58306991 CXTGFMZJRKCLSI-JOCHJYFZSA-N 467.559 4.417 0 40 JIAB COc1cccc2cc(C(=O)Nc3cccc(Cl)c3)/c(=N/NS(=O)(=O)c3ccc(C)cc3)oc12 67190161 FFNVXYMNXLYQIY-PNHLSOANSA-N 497.960 4.450 0 40 JIAB COc1ccccc1-n1c(CN2CCN(c3ccc(C)cc3)[C@@H](C)C2)nc2ccccc2c1=O 68741477 OFMDOZKQUWSBQX-NRFANRHFSA-N 454.574 4.413 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCO4)ccc2C)cc1 222689245 PJWMHSSWJULROZ-SFHVURJKSA-N 466.559 4.366 0 40 JIAB CCOC(=O)Cc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2C)cc1 222763831 TUIXZFORBANKGA-UHFFFAOYSA-N 496.585 4.227 0 40 JIAB O=C(O)c1ccc(-n2cccc2[C@H]2[C@@H](c3ccccn3)NC(=S)N2Cc2cccnc2)cc1 223472286 RONWBTNHRZRTOV-PKTZIBPZSA-N 455.543 4.138 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1 223647628 KWXRFOGYWATPHF-UHFFFAOYSA-N 488.650 4.222 0 40 JIAB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N[C@H](C)CC(C)(C)c3ccccc3)s2)c1 223652064 WUYAZSLZODDBRS-MRXNPFEDSA-N 458.609 4.134 0 40 JIAB C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc3cccc1c23 223737169 JRONIXJMEUAZJJ-IBGZPJMESA-N 455.558 4.276 0 40 JIAB CC[C@H](C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O 224510751 DASGJCGEZGSFGB-JOCHJYFZSA-N 498.476 4.450 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2nnc(-c3ccc(C)cc3)s2)S(C)(=O)=O)cc1 224748657 LSHURNKIDOXEJT-IBGZPJMESA-N 474.608 4.096 0 40 JIAB COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2cccnc2)cc1NC(C)=O 225311784 JCUOPZXGEPAWOJ-LOSJGSFVSA-N 484.585 4.411 0 40 JIAB CCC1(CC)C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c2ccccc2O1 225647514 RMLAXEIJHJZKSH-NRFANRHFSA-N 493.025 4.173 0 40 JIAB Cc1ccc(C)c(N(Cc2ccc(C(=O)NCCCN3CCC[C@@H](C)C3)cc2)S(C)(=O)=O)c1 225748986 ZTAPSAATHSIJTC-OAQYLSRUSA-N 471.667 4.121 0 40 JIAB COc1cc(N2CCC[C@@H](C)C2)nc(NC(=S)NCC2(c3ccc(Cl)cc3)CCOCC2)n1 225994877 DQUGBGPWXCASSV-QGZVFWFLSA-N 490.073 4.410 0 40 JIAB Cc1ccc(N2CCN(c3cnn(C45C[C@@H]6CC(C[C@H](C6)C4)[C@@H]5C(=O)O)c(=O)c3Cl)C[C@H]2C)cc1 245232257 RXNWENFCAPZOGA-ULYUYDSSSA-N 497.039 4.156 0 40 JIAB CC(C)C[C@@H](C(=O)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@H]21)N1Cc2ccccc2C1=O 257198498 AQAZCFGOAGWBNN-SZIGWMETSA-N 461.650 4.479 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1C(=O)NC1CCCCC1 408556376 ICUCUBJJEBYXDB-UHFFFAOYSA-N 476.042 4.222 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5cccc(Cl)c5)C4)c3)C(=O)[C@H]2C1 408647206 WRGXXGCALQQNOJ-SSKFGXFMSA-N 478.932 4.144 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(C)c(C)c5)C4)cc3)C(=O)[C@@H]2C1 408652010 CZTDFFHEFBDKBD-VEXUSMLFSA-N 472.541 4.108 0 40 JIAB O=C(CN(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1ccc(Cl)cc1 408655873 SACPGNPVKHKUSA-IAGOWNOFSA-N 457.313 4.185 0 40 JIAB Cc1ccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](C)CC[C@H]4C3=O)c2)cc1Cl 408669353 WDRJIDSQBLHFJU-XMCHAPAWSA-N 468.937 4.370 0 40 JIAB COC(=O)c1ccc(NC(=O)CCCC(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1 408670386 ZYRZVBJOWQSHAW-UHFFFAOYSA-N 467.305 4.071 0 40 JIAB Cc1ccc(C(=O)N[C@H]2C(=O)N/[N+](=C\c3ccc(Br)cc3)[C@H]2c2ccc(C)cc2)cc1 409056885 FBVBQHREEWKUKS-WSBKAMHLSA-O 477.382 4.082 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 409145009 OXXUSJALQXEYFM-UHFFFAOYSA-N 472.994 4.293 0 40 JIAB CCOC(=O)COc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1Cl 409200144 HDEBRQVTCBTSCE-SHLUWWQESA-N 490.361 4.313 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ccccc3F)CC2)cc1)c1ccccc1 409229167 KQHQJVSBCACPAT-OAQYLSRUSA-N 495.620 4.147 0 40 JIAB CCCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(OCC)c2)C1=O 409231527 LADIFHLPLJNUBR-XNTDXEJSSA-N 472.357 4.236 0 40 JIAB O=C(c1ccc([C@@H]2SCC(=O)N2Cc2ccco2)cc1)N1CCN(c2ccccc2F)CC1 409409983 KJUDZZAYDYTEDR-VWLOTQADSA-N 465.550 4.155 0 40 JIAB COc1cc(CN2CCC[C@H](c3ccc(-c4noc(C(F)(F)F)n4)cn3)C2)cc(OC)c1O 585289445 GMTIJICKZSRTKQ-HNNXBMFYSA-N 464.444 4.253 0 40 JIAB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(C(=O)COc2ccc(F)cc2)CC1 613423520 SJDYLBMPNOSWCJ-HNNXBMFYSA-N 478.446 4.179 0 40 JIAB COC(=O)c1ccccc1NC(=S)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C[C@H]1CCCO1 885230 ODIRPPYTLFUBMG-HXUWFJFHSA-N 479.602 4.310 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3Cl)cc2c1 913963 WTNVPBGLNCJFBT-UHFFFAOYSA-N 453.951 4.276 0 40 JIAB COc1ccccc1[C@H]1C2=C(N=c3s/c(=C\c4ccccc4O)c(=O)n31)c1ccccc1CC2 2185228 DMBBRBDVTMWFKK-SJJVXOANSA-N 466.562 4.033 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)cc1Cl 2361920 WKPHMDQOAHOPNL-UHFFFAOYSA-N 455.927 4.374 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3c2=O)cc1 2688543 AKYGZGRLBRHSMA-UHFFFAOYSA-N 460.461 4.028 0 40 JIAB COc1ccc2nc(N[C@H](NC(=O)OC[C@@H]3CCCO3)C(Cl)(Cl)Cl)sc2c1 3163996 SLXYBOIPZUJNGQ-GXFFZTMASA-N 454.763 4.318 0 40 JIAB Cc1c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C 3169204 QUMIKZLUZYRNDK-UHFFFAOYSA-N 492.586 4.034 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3c(C)noc3C)ccc2N2CCCCC2)cc1 8724281 BBGKWUDYXPOYEO-UHFFFAOYSA-N 498.605 4.272 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3ON(c4ccccc4C)[C@H](c4cccs4)[C@H]3C2=O)cc1 8741703 GCEGBVWWMQCHPV-VSKRKVRLSA-N 462.527 4.284 0 40 JIAB COc1ccc(N(CC(=O)Nc2cccc(SC)c2)S(=O)(=O)c2ccc(F)cc2)cc1 8918895 HTHWKNHOTRSJLC-UHFFFAOYSA-N 460.552 4.390 0 40 JIAB O=C(Nc1ccc2c(c1)OCO2)C1CCN(CC(=O)N2c3ccccc3OC[C@H]2c2ccccc2)CC1 9076655 ZWVOOVZJKJWXRR-DEOSSOPVSA-N 499.567 4.233 0 40 JIAB Cc1ccc(-n2c(S[C@H](C(=O)NC(N)=O)c3ccccc3)nnc2-c2ccccc2F)cc1 9126552 QFMJQRDBJHHJSY-FQEVSTJZSA-N 461.522 4.410 0 40 JIAB O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)NC[C@H]1COc2ccccc2O1 9222844 OLZIXGVZHOGKMQ-FQEVSTJZSA-N 470.554 4.254 0 40 JIAB COc1ccc(-n2c(SCC(=O)c3[nH]c(C)c(C(C)=O)c3C)nnc2-c2ccncc2)cc1 9244457 VMIZWEDKXORJKE-UHFFFAOYSA-N 461.547 4.460 0 40 JIAB COc1ccc2c(c1)CCc1cc(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)sc1-2 9283275 JKHTZIYPCARTHZ-ZDUSSCGKSA-N 451.500 4.435 0 40 JIAB O=C(CSc1nnc(N2CCCC2)n1-c1ccccc1Cl)Nc1ccc2c(c1)OCCCO2 9336410 HVNSCIRGMATKHW-UHFFFAOYSA-N 485.997 4.413 0 40 JIAB CSc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)o2)c1 9346524 FLWXCDGDNKUANG-HNNXBMFYSA-N 472.592 4.131 0 40 JIAB CCOC(=O)[C@@H](C)Sc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1-c1cccc(F)c1 9390948 PQARHZATTDLOCX-SIGOSDGXSA-N 486.613 4.283 0 40 JIAB O=C(NCc1ccc2c(c1)OCO2)c1cnn2c1N[C@@H](c1ccc(F)cc1)C[C@H]2C(F)(F)F 9410599 QGRNCVSSXZMLCF-APWZRJJASA-N 462.403 4.341 0 40 JIAB COCCCn1c(SCC(=O)NC(c2ccccc2)c2ccccc2)nc2ccccc2c1=O 9412804 KKBNAZGDRHTPTD-UHFFFAOYSA-N 473.598 4.431 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)N[C@@H](C)c4ccc5c(c4)CCCC5)C3=O)ccc2c1 9495756 ZMSIAMPYPLFQPB-RBSBEOHCSA-N 485.584 4.372 0 40 JIAB COc1ccc2cc([C@@]3(C)NC(=O)N(CC(=O)Nc4cccc5ccccc45)C3=O)ccc2c1 9604609 MLQMRIAHBRRMJE-HHHXNRCGSA-N 453.498 4.407 0 40 JIAB Cc1ccccc1Nc1nc(N)nc(COC(=O)COc2ccc(C3SCCCS3)cc2)n1 9635409 BUQLYHNBKWDKGL-UHFFFAOYSA-N 483.619 4.497 0 40 JIAB COc1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N(Cc3ccc(OC)c(OC)c3)C2=O)cc1 9846510 RKGPHOXHLZJZQQ-QFIPXVFZSA-N 489.528 4.079 0 40 JIAB CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2CC(=O)Nc1ccc(OC)c(OC)c1 9855970 XXGUPSYMXGKNNU-UHFFFAOYSA-N 486.524 4.287 0 40 JIAB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C[C@H]1CCCO1)C(=O)N1CC(=O)Nc2ccccc21 9863720 AMAJGNBPROIZKB-CRAIPNDOSA-N 498.008 4.243 0 40 JIAB O=C(CN1CCC[C@@H]1c1nc2ccccc2s1)Nc1cc2[nH]c(=O)[nH]c2cc1Br 9872773 CZVNCGVEYPXKEX-MRXNPFEDSA-N 472.368 4.004 0 40 JIAB O=c1[nH]c(CSc2nnc(NC3CC3)s2)nc2c(Br)cc(Br)cc12 9949870 MVBLRZPPZMXSHV-UHFFFAOYSA-N 489.218 4.166 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCCN1CCCCCC1)S(=O)(=O)c1ccccc1 10111139 YRVCLJHRWVHIAH-UHFFFAOYSA-N 478.058 4.226 0 40 JIAB O=C(NCc1cnn(-c2ccccc2)c1)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1 10488133 LNKWZKQJDURUBC-UHFFFAOYSA-N 453.527 4.164 0 40 JIAB CCCc1cc(O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2cc(-c3ccccc3)on2)n1 12007588 FOTCTFPTHFTYBN-UHFFFAOYSA-N 456.462 4.488 0 40 JIAB Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCC(=O)OCCCc3ccccc3)cc2)no1 12136945 QQWHOWOBAKBVBC-UHFFFAOYSA-N 485.562 4.069 0 40 JIAB CCc1nc2sc([C@@H](c3ccc(C(C)C)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 12341899 ZRZQHQKASXMDBX-OAQYLSRUSA-N 479.606 4.323 0 40 JIAB COCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(SCc3ccc(F)cc3)nc2c1 12415290 IDEZTMCKKLOXDC-UHFFFAOYSA-N 481.524 4.332 0 40 JIAB CCOC(=O)c1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)nc1-c1ccccc1 12581491 OCFIGMXMLMNWGO-UHFFFAOYSA-N 499.614 4.414 0 40 JIAB COc1ccc(N2C(=O)CC[C@H](C(=O)N3CCC(C)CC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 12743301 XVRLSOVTIBFCIB-BKMJKUGQSA-N 466.578 4.455 0 40 JIAB COc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(Cl)c1OCC(C)C 12771847 XPUQPHBIATWRND-UHFFFAOYSA-N 452.960 4.176 0 40 JIAB O=C(Nc1nc(-c2cccs2)cs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12776779 SCSASOAJAAUGHO-UHFFFAOYSA-N 451.570 4.050 0 40 JIAB Cc1ccccc1[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 12798167 NZIPYYPFJIJHOZ-DLBZAZTESA-N 465.413 4.036 0 40 JIAB C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)Nc1ccccc1 12800847 AJYFOQHHNRSKES-KRWDZBQOSA-N 459.575 4.380 0 40 JIAB COc1ccc(CNC(=O)[C@@H](c2ccc(C)o2)N(Cc2ccccc2)C(=O)c2csnn2)cc1 12871616 AHZWNJCLSMTNGQ-HSZRJFAPSA-N 476.558 4.148 0 40 JIAB O=C(c1ccc(Cl)s1)N1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 12975132 ZRFJFFQCBPQAKW-UHFFFAOYSA-N 473.325 4.220 0 40 JIAB C[C@@H]1CCN(C(=O)CSc2nc3cc(S(=O)(=O)N(C)C)ccc3o2)c2ccccc2S1 13117259 DQVISJHJAAVLJF-CQSZACIVSA-N 477.633 4.088 0 40 JIAB O=C(CN(Cc1ccco1)Cc1ccco1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 13120989 WJPXTLJKIVWBLS-UHFFFAOYSA-N 491.997 4.342 0 40 JIAB CC(=O)c1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1 13146051 SFNXIHTZDRMWHP-UHFFFAOYSA-N 458.580 4.252 0 40 JIAB CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1cc2cc(C)ccc2[nH]c1=O 13495296 NLAKIDKNFJLDRQ-AREMUKBSSA-N 479.588 4.420 0 40 JIAB CCC[C@H](c1nnnn1CC(=O)OCC)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1 13500089 AIMILACGFWMJOW-HSZRJFAPSA-N 494.640 4.371 0 40 JIAB COc1ccccc1N1CCN([C@@H](c2cccc(OC)c2OC)c2nnnn2C2CCCCC2)CC1 13503833 KUQLZFXYSRWVFU-VWLOTQADSA-N 492.624 4.116 0 40 JIAB COC(=O)c1c(NC(=O)[C@H](C)N(c2cc(Cl)ccc2C)S(C)(=O)=O)sc2c1CCCC2 13677320 HPXJBGUABDEXCP-ZDUSSCGKSA-N 485.027 4.169 0 40 JIAB CC1(C)Cc2c(sc3c2c2nc(-c4ccncc4)nn2c(=O)n3Cc2ccccc2F)CO1 13730656 FIGYOLDZPBPJPW-UHFFFAOYSA-N 461.522 4.206 0 40 JIAB Cc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4F)CC3)c3ccccc3n2)o1 14109001 NHRQYCVKXJRDGI-UHFFFAOYSA-N 479.533 4.089 0 40 JIAB CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 14152617 QIBSSKWDYKUBMB-UHFFFAOYSA-N 494.358 4.212 0 40 JIAB Cc1csc(SCc2c(C(=O)N3C[C@H](C(N)=O)Oc4ccccc43)oc3ccccc23)n1 14171519 BAIFIHYUSUASQD-LJQANCHMSA-N 465.556 4.383 0 40 JIAB O=C(NC[C@H](c1ccc(F)cc1)N1CCOCC1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 14200482 QDGMGKNKOSIJBG-XMMPIXPASA-N 472.520 4.346 0 40 JIAB Cc1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c2c(-c3ccccc3)csc2n1 14241630 WTYCRFPSEFBVOC-UHFFFAOYSA-N 457.603 4.105 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NC(=O)[C@H](C)Oc2cccc(C)c2)cc1OC 14399508 KVWVJDZTUVABGB-IBGZPJMESA-N 462.546 4.391 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2nc(CCC(=O)NCCc3c[nH]c4ccccc34)cs2)cc1 16848605 KAKWRHNMROIXPQ-UHFFFAOYSA-N 468.604 4.025 0 40 JIAB Cc1ccc(OC[C@H](O)Cn2c([C@@H]3CC(=O)N(c4cccc(F)c4)C3)nc3ccccc32)cc1 16903196 DFUYMMRINFXVJU-DENIHFKCSA-N 459.521 4.444 0 40 JIAB Cc1cc(NC(=O)CSc2nnc(Cc3cccs3)n2C2CC2)n(-c2ccccc2)n1 17273461 FJBWBJNTLOCTJO-UHFFFAOYSA-N 450.593 4.490 0 40 JIAB O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)NCc1ccc(CN2CCOCC2)cc1 18217473 VNFOZTRLVFHMPP-AREMUKBSSA-N 492.019 4.350 0 40 JIAB CCOC(=O)[C@@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)cc1Cl 19818577 BJZINIKLRGCKGG-VQTJNVASSA-N 476.360 4.495 0 40 JIAB COc1cc(OC)cc(-c2nnc(SCc3nnc(-c4ccc(OC)c(OC)c4)o3)o2)c1 19929009 KSFABWYCFHFUJK-UHFFFAOYSA-N 456.480 4.113 0 40 JIAB Cc1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C 19940807 NJEVBMZZIDBINM-MHZLTWQESA-N 476.584 4.327 0 40 JIAB COc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2c(C)cc(C)cc2C)cc1 20004616 WIJCKSRWXQKKPF-HSZRJFAPSA-N 452.576 4.149 0 40 JIAB COc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)ccc2C)cc1Cl 20006644 MOJZPYCVBMSCQE-OAQYLSRUSA-N 476.957 4.324 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1 20012342 JQYNMXKFXCNFRG-LJQANCHMSA-N 470.566 4.211 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(OCC(=O)N[C@H]2CCCc3ccccc32)cc1)c1ccccc1 20019181 HSBPIMYKLYPKBF-CLOONOSVSA-N 464.587 4.299 0 40 JIAB C[C@H](NC(=O)COc1ccc(S(=O)(=O)N2CCCCC2)cc1Cl)c1ccc(Cl)cc1 20022836 AHXZKUJLFOVDGL-HNNXBMFYSA-N 471.406 4.424 0 40 JIAB CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@@H]3C)cc2)cc1 20168993 CJIQJLBCCSITRD-INIZCTEOSA-N 461.609 4.235 0 40 JIAB CCOC(=O)c1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCCC[C@H]3C)cc2)cc1 20168995 CJIQJLBCCSITRD-MRXNPFEDSA-N 461.609 4.235 0 40 JIAB COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@]31C(=O)N(C)c2ccccc21 20636536 OOYXLFOJYXZYJM-MHZLTWQESA-N 458.562 4.297 0 40 JIAB Cc1c(NC(=O)[C@H](C)OC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c(=O)n(-c2ccccc2)n1C 20853316 RICRRNPYPCSVIS-KRWDZBQOSA-N 472.545 4.029 0 40 JIAB COC(=O)c1ccccc1NC(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1 22275860 LYGFJHBTTGFQJE-UHFFFAOYSA-N 472.950 4.269 0 40 JIAB COc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4c(OC)cccc4OC)cc3n2)cc1Cl 22818431 WVDUKZLNHXVAOL-UHFFFAOYSA-N 497.964 4.227 0 40 JIAB COc1ccc([C@H](CNC(=O)c2ccccc2OCc2ccc(F)cc2)N2CCOCC2)cc1 23425188 VWADZDKSURPMDB-VWLOTQADSA-N 464.537 4.217 0 40 JIAB CCCN(Cc1nnc(-c2ccco2)o1)C(=O)Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 25274681 UGNLPUBFIYNCON-UHFFFAOYSA-N 498.536 4.251 0 40 JIAB O=C(CC[C@@H]1N=C(O)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccc(OCc2ccccc2)cc1 32088764 NSLBWYGEHMZMIC-QFIPXVFZSA-N 487.512 4.038 0 40 JIAB COc1ccccc1N1CCN(c2nccnc2SCC(=O)Nc2ccc(Cl)cc2)CC1 33170211 OLOGOFIBFIRVCW-UHFFFAOYSA-N 469.998 4.196 0 40 JIAB CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O 33936966 GRITVGFGGYFOHV-ILBGXUMGSA-N 472.593 4.156 0 40 JIAB CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 34837399 LSBCSRDWTCBRPU-HDMKZQKVSA-N 464.035 4.229 0 40 JIAB Cc1ccc(NC(=O)N2CCN(Cc3cc(=O)n4nc(-c5ccccc5)sc4n3)CC2)cc1Cl 35509684 QNVORSFKUISEBM-UHFFFAOYSA-N 495.008 4.130 0 40 JIAB COc1ccc(-c2noc(-c3ccccc3OCC(=O)N3CCN(c4ccccc4F)CC3)n2)cc1 35528347 BJMGHERUISRSOI-UHFFFAOYSA-N 488.519 4.279 0 40 JIAB COc1ccc(NC(=O)C2CCN(Cc3ccccc3C)CC2)cc1S(=O)(=O)N1CCCCC1 39750465 QOIVEFQOJASLCW-UHFFFAOYSA-N 485.650 4.029 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(F)cc1 59600365 FILUAGFZXAGHPO-FCKOQQNDSA-N 472.541 4.091 0 40 JIAB O=C(Nc1nc(-c2ccccc2OC(F)F)n[nH]1)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 62625960 CCEDPYDADOIQKZ-UHFFFAOYSA-N 489.438 4.122 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1 67217508 LXVLSTSHAMKDQP-UHFFFAOYSA-N 485.612 4.280 0 40 JIAB CCCOc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C)c(C)c4)cc3c2=O)cc1 67260862 GZIZVJNBFCMVFL-UHFFFAOYSA-N 458.562 4.275 0 40 JIAB CSc1ccc([C@@H]2NC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C3=C2C(=O)OC3)cc1 67288928 NZKITXQLSWCIGC-QFIPXVFZSA-N 451.548 4.048 0 40 JIAB COC(=O)C[C@H](c1cc(OC)c2c(c1)OCO2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12 96115921 OCTAFJJWLKOAGP-GOSISDBHSA-N 490.464 4.304 0 40 JIAB biogenic COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 96115988 LOXABZPRNVPMCG-KRWDZBQOSA-N 472.449 4.158 0 40 JIAB biogenic CNC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)COc1ccc2ccccc2c1Br 222385486 WDXDOAFJAZIGTP-QGZVFWFLSA-N 469.379 4.453 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 222886034 QWHPIPWBBONMNZ-UHFFFAOYSA-N 489.041 4.080 0 40 JIAB Cc1cc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCN2CCOCC2)ccc1Cl 223155180 BNKLFZUDBQEDDK-ZEQRLZLVSA-N 482.053 4.139 0 40 JIAB C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1)c1ccc2c(c1)CCC2 223242929 PTAXREWKOBCQKT-VGOFRKELSA-N 461.027 4.248 0 40 JIAB CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1 223245682 QMGIMBZCTMTPRH-RUZDIDTESA-N 490.600 4.031 0 40 JIAB CSc1nnc(NC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)s1 223248450 SBRIXIYCHFUMJB-UHFFFAOYSA-N 469.013 4.132 0 40 JIAB O=C(NCCOc1cccc2ccccc12)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1 223548458 TUWVKUWWLXDNQV-UHFFFAOYSA-N 487.021 4.230 0 40 JIAB Cc1ccc(N(CC(=O)NCCOc2cc(C)ccc2C)S(=O)(=O)c2ccc(F)cc2)cc1 223993650 ITUDAYLQWOBBHB-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB COc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1COc1ccc(C)cc1 224127746 RDLQZHFVHCWOOB-UHFFFAOYSA-N 474.557 4.269 0 40 JIAB CCc1ccc(OCCNC(=O)c2ccc(CN(c3cccc(F)c3)S(C)(=O)=O)cc2)cc1 224802187 BALMILVDAHNLDH-UHFFFAOYSA-N 470.566 4.163 0 40 JIAB CCc1ccc(CC)c(CNC(=O)C2CCN(S(=O)(=O)CCCc3ccccc3)CC2)c1 224929231 ODBLZQQRNVKAOZ-UHFFFAOYSA-N 456.652 4.102 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)c1ccc(CN(c2cccc(C)c2)S(C)(=O)=O)cc1 224929540 JLCDLROVYZQKLV-LJQANCHMSA-N 452.576 4.461 0 40 JIAB CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1 225171738 RBYDEXLXVNDLPI-IBGZPJMESA-N 491.635 4.226 0 40 JIAB COc1cccc(N(CC(=O)NC(C)(C)Cc2ccccc2)S(=O)(=O)c2ccccc2)c1 225483210 LETUOIUOSXYTTL-UHFFFAOYSA-N 452.576 4.028 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225548136 LQGMFTJYCSXBQJ-GBXCKJPGSA-N 477.605 4.093 0 40 JIAB Cc1ccc(SCCNS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)cc1 225739828 SUFVPKMWIPTTIM-UHFFFAOYSA-N 470.641 4.490 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)c2ccc(C)c(C)c2)C2CCCCC2)cc1OC 226013570 MLLKPCOIAJOTFX-UHFFFAOYSA-N 474.623 4.307 0 40 JIAB Cn1ccnc1-c1cncc([C@@H]2CCCN(C(=O)c3ccnc(Cc4cccc(F)c4)c3)C2)n1 257215064 COMZTXBXPYRGRW-HXUWFJFHSA-N 456.525 4.022 0 40 JIAB Cc1ccc(C(=O)N2CC[C@]3(C2)CN(c2cccc(F)c2)C(=O)O3)cc1NCc1ccncc1 257264701 LVSJOBNOZBAOQX-SANMLTNESA-N 460.509 4.383 0 40 JIAB Cc1ccc(N2C[C@]3(CCN(C(=O)C4(Cc5ccccc5F)CCOCC4)C3)OC2=O)cc1 257276856 NVJXUNDEHNDJOB-AREMUKBSSA-N 452.526 4.101 0 40 JIAB CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c2ccccc2O1 260764815 MVVRVXXWIPAXNC-LAUBAEHRSA-N 460.596 4.049 0 40 JIAB C[C@H](CCc1ccccc1)NC(=O)CCc1ccc(S(=O)(=O)NCc2ccccc2)cc1 408584219 NCTALMWYKRWWLL-OAQYLSRUSA-N 450.604 4.235 0 40 JIAB Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1C 408649138 KLMLTKARCZSGKM-BZRIBIQUSA-N 464.949 4.228 0 40 JIAB Cc1cc(C)cc(NC(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)c1 408670662 XNDOYDDHQIURKC-UHFFFAOYSA-N 454.523 4.017 0 40 JIAB Cc1cccc(C)c1N1C[C@@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 408671029 RXQRNYOSDSLBLW-AWEZNQCLSA-N 479.758 4.254 0 40 JIAB COc1ccc(C(=O)Nc2cccc(SC)c2)cc1S(=O)(=O)NCCc1ccccc1 408713480 BEKUAGKSAXZUIY-UHFFFAOYSA-N 456.589 4.190 0 40 JIAB CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)NC1=S 409093053 YXHZVCYBGYNXRH-PDGQHHTCSA-N 478.355 4.338 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)N4CCOCC4)C3=O)cn(Cc3ccccc3)c12 409132291 ZVIADHFQBVHGSK-HAHDFKILSA-N 489.597 4.147 0 40 JIAB O=C(CN1C(=O)S/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C1=O)N1CCCCC1 409382161 LOEPEUSDPJQGGC-UUASQNMZSA-N 467.330 4.149 0 40 JIAB Cc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)Nc1cccc(Br)c1 409392700 TUCSISUVIMHZNE-UHFFFAOYSA-N 489.391 4.254 0 40 JIAB Cc1cccc(N2CCN(Cc3ccc(NC(=O)C(=O)N[C@H]4CCc5cc(C)ccc54)cc3)CC2)c1 518556090 AHMBTDNZRCCAOY-NDEPHWFRSA-N 482.628 4.368 0 40 JIAB Cn1cc([C@@H]2CSCCN2C(=O)c2ccc(Oc3ccc(Br)cc3)nc2)cn1 1128749416 BDRJIQRIPPGICE-SFHVURJKSA-N 459.369 4.300 0 40 JIAB COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O 883337 KPXGBNGDYDOCEI-UHFFFAOYSA-N 476.554 4.014 0 40 JIAB Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)Nc3ccccc3N3CCOCC3)n12 929784 IFPOOAIARMLFGR-UHFFFAOYSA-N 461.591 4.375 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCC(=O)c3ccccc3)N2C1=O)NCc1cccs1 2967693 DBIFNCWDLXYORD-HXUWFJFHSA-N 488.594 4.029 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N4CCc5ccccc54)nc3c2)cc1 3232724 VAQNJSMXRIFAAK-UHFFFAOYSA-N 495.582 4.319 0 40 JIAB Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)n1 3313210 IUYCDWOEVDABFA-UHFFFAOYSA-N 450.442 4.165 0 40 JIAB Cc1c(NC(=O)COC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)c(=O)n(-c2ccccc2)n1C 3343449 PBYVQMPIUAYQKL-NRFANRHFSA-N 455.942 4.059 0 40 JIAB COc1ccc(CN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)C(=S)NCc2ccccc2)cc1 6239772 WWPKXEFAKUELJH-UHFFFAOYSA-N 487.581 4.342 0 40 JIAB COc1ccc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)c3sc(C)nc3c2=O)c(OC)c1 8955236 IRKBXFPHGHXTIX-UHFFFAOYSA-N 470.938 4.138 0 40 JIAB COc1cccc([C@]2(C)NC(=O)N(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)C2=O)c1 9056437 GSYFORFVPKOZRA-OFVILXPXSA-N 461.543 4.027 0 40 JIAB Cc1cc(Cl)ccc1OCCCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1 9120032 IKTNXFPWCMDMRA-UHFFFAOYSA-N 465.731 4.321 0 40 JIAB Cc1cc(N2CCCC2)ccc1NC(=O)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1 9220150 DSVPOEJYEUGRSK-UHFFFAOYSA-N 493.585 4.055 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1 9255623 MBEVTNGXBADSOL-VWLOTQADSA-N 484.531 4.414 0 40 JIAB Cc1cc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n2c2ccccc12 9373680 QDRBOCNRSYJPQY-UHFFFAOYSA-N 495.630 4.096 0 40 JIAB O=C(CSc1nnc(COc2ccccc2F)n1-c1ccccc1)NC(=O)c1cccs1 9378923 MFBNHQHUAPCGJO-UHFFFAOYSA-N 468.535 4.096 0 40 JIAB Cc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)[C@H]2CCS(=O)(=O)C2)o1 9431422 UFYQTGNKQCPXAF-HNNXBMFYSA-N 466.353 4.235 0 40 JIAB Cc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccc(Cl)cc3)c(=O)[nH]c2c1 9448941 PBSGUMLCDCXOIP-UHFFFAOYSA-N 453.951 4.276 0 40 JIAB COc1cccc(OCc2nnc3n2N=C(c2ccc(NC(=O)C(C)C)cc2)[C@H](C)S3)c1 9466002 AJTCDHQETBBUOR-HNNXBMFYSA-N 451.552 4.207 0 40 JIAB Cc1cccc2nc(CSc3nnc(-c4ccc(Cl)cc4)n3C[C@H]3CCCO3)cc(=O)n12 9499323 DLTAKIMGHOTJTR-LJQANCHMSA-N 467.982 4.386 0 40 JIAB O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCN(C(=O)c2ccc(F)cc2)CC1 9513199 PRZHJPIJHPJFGZ-UHFFFAOYSA-N 461.541 4.302 0 40 JIAB C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2ccc(OCc3ccccc3)cc2)C1=O 9631891 VWHATSVSFLNBOG-RUZDIDTESA-N 463.921 4.325 0 40 JIAB COc1cccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)nc3ccccc3c2=O)c1 9632452 JUGKDAOZYPMHDF-CBGDNZLLSA-N 451.592 4.427 0 40 JIAB O=C(CN1CCC[C@H]1c1cccs1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 9671703 VZKNVRSMGQZMSY-IBGZPJMESA-N 468.044 4.352 0 40 JIAB Cc1occc1-c1nnc(SCC(=O)N2CCN(c3ccccc3F)CC2)n1-c1ccccc1 9730049 YASAFLOMTUMADS-UHFFFAOYSA-N 477.565 4.416 0 40 JIAB CCOc1ccc(S(=O)(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1 9742233 LSZMXOIWUDLOSF-FQEVSTJZSA-N 486.036 4.294 0 40 JIAB CCOc1ccc2nc(NC(=O)c3cc(S(=O)(=O)N4CCCCC4)ccc3C)sc2c1 9748855 HIJLODOTRSFIAB-UHFFFAOYSA-N 459.593 4.430 0 40 JIAB CS(=O)(=O)c1ccc(-c2nnc(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)o2)cc1 9764104 FBKPNIJUKRIXEL-UHFFFAOYSA-N 493.566 4.072 0 40 JIAB O=C(Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 9829869 NAZSYXHGPQVWLZ-UHFFFAOYSA-N 491.588 4.103 0 40 JIAB Cc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3cccc(C)c3)c3ccc(F)cc3c2=O)cc1 9857152 UBCYCHGQQKOWEC-UHFFFAOYSA-N 464.518 4.229 0 40 JIAB Cc1ccc(-c2csc3ncn(CCC(=O)NC[C@@H](Cc4ccccc4)N(C)C)c(=O)c23)cc1 9912752 UNJMXGHCOBWOIT-JOCHJYFZSA-N 474.630 4.113 0 40 JIAB Cc1ccc(NC(SCC(=O)Nc2cccc(Cl)c2)=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C 9973999 PUUVRDWUCNSDGX-UHFFFAOYSA-N 486.981 4.003 0 40 JIAB CCc1ccccc1NC(=O)[C@@H](OC(=O)c1cccc(C)c1)[C@@H](OC(=O)c1cccc(C)c1)C(=O)O 9974305 HEWBPJNKDAQEJR-BJKOFHAPSA-N 489.524 4.340 0 40 JIAB CCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)s2)c2cc(Br)ccc21 10059113 GCYNINDEOFNGOP-KRWDZBQOSA-N 473.186 4.490 0 40 JIAB COc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCCN(C)C)[C@H]3c1cccc(Br)c1 11614490 XSECTCGCSLCPLK-FQEVSTJZSA-N 471.351 4.061 0 40 JIAB O=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1ccc(OC[C@@H]2CCCO2)cc1 12137331 YGYRDAJCROEJMJ-QFIPXVFZSA-N 470.591 4.014 0 40 JIAB CCc1ccc(OC[C@H](O)CSc2nnc3n(CCC(C)C)c(=O)c4ccccc4n23)cc1 12513763 GBCLXXOCZUVQFG-IBGZPJMESA-N 466.607 4.185 0 40 JIAB Cc1c(NS(=O)(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C 12541805 HTNITXMRHBKBBX-UHFFFAOYSA-N 495.536 4.068 0 40 JIAB Cc1nnc(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)n1-c1ccccc1 12555243 CYJHMTRMLJYTTG-FQEVSTJZSA-N 450.564 4.193 0 40 JIAB CCOC(=O)[C@@H]1CCCN(C(=O)COC(=O)CSc2ccc3ccccc3c2Br)C1 12579085 TXOPMLUKRJFJRP-MRXNPFEDSA-N 494.407 4.039 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)Nc1ccc(F)cc1 12630658 YLZPKFISBPWQGE-UHFFFAOYSA-N 474.457 4.153 0 40 JIAB CC(C)NS(=O)(=O)c1cccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)c1 12765830 QYPAWMGNQFNMDN-UHFFFAOYSA-N 455.561 4.173 0 40 JIAB O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(c1ccccc1)c1ccccc1 12801610 NGIDUEIPIFPEDE-UHFFFAOYSA-N 470.978 4.132 0 40 JIAB COc1ccc(NC(=O)c2ccccc2NC(=O)CN(C)Cc2cnn(-c3ccccc3)c2)cc1 12993662 NGFGTCSHKWAKEO-UHFFFAOYSA-N 469.545 4.204 0 40 JIAB COc1cc(C(=O)OCCOc2ccccc2C)ccc1OCC(=O)Nc1ccc(F)cc1 13097372 GCMRUOMCKSNVAW-UHFFFAOYSA-N 453.466 4.396 0 40 JIAB CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 13100405 MABCSQNHLQBQLN-UHFFFAOYSA-N 476.510 4.229 0 40 JIAB COc1cc(NC(=O)CSc2nnc3scc(-c4cc(OC)ccc4OC)n23)cc(OC)c1 13562912 PEFFHFQELQQZDQ-UHFFFAOYSA-N 486.575 4.223 0 40 JIAB O=C(Nc1ccccc1)C1CCN(C(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1 13987025 VROBECXVURXMKR-UHFFFAOYSA-N 469.541 4.093 0 40 JIAB O=C(Cc1nc2ccccc2n1C[C@H](O)COc1cccc(Br)c1)NCc1ccccc1 14290359 STZBXWZAFKMUII-FQEVSTJZSA-N 494.389 4.098 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1C(=O)N1CCC(C)CC1 14399705 XAOXDSDHSLGSIV-UHFFFAOYSA-N 456.486 4.387 0 40 JIAB CN(CC(=O)Nc1cccc(Cl)c1Cl)S(=O)(=O)c1ccc(Br)cc1 16188398 ZDYBICCNQXRNBA-UHFFFAOYSA-N 452.157 4.015 0 40 JIAB CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C(=O)NC)cc1 16689826 IJHRKEIWYHFPOS-UHFFFAOYSA-N 485.631 4.188 0 40 JIAB COc1cc2nc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)sc2cc1OC 16838756 LLJQXBWENSRDEN-UHFFFAOYSA-N 483.571 4.391 0 40 JIAB Cc1cc(C(=O)O[C@@H](C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)c(C)n1C(C)C 16911124 VCNRHJSKQNOHLU-AWEZNQCLSA-N 451.445 4.235 0 40 JIAB COc1cc([C@H]2NC(N)=Nc3nc4ccccc4n32)ccc1OCC(=O)Nc1c(C)cc(C)cc1C 18053479 IQNUBPHDKOCJJI-VWLOTQADSA-N 484.560 4.084 0 40 JIAB Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCC(=O)N1CCN(c2ccccn2)CC1 18161623 YRWPGCHFSRJSMB-NDEPHWFRSA-N 479.584 4.155 0 40 JIAB COc1cc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)NCCc2ccc(C(C)C)cc2)cc1OC 19137001 FZAFEVRIJOPBOZ-UHFFFAOYSA-N 484.593 4.328 0 40 JIAB Cc1cccc2cc([C@@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c12 19236435 WFEVYEUDCHXEAI-MHZLTWQESA-N 497.647 4.235 0 40 JIAB COc1ccccc1[C@@H](C)NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 20010682 IGKNWSQCFQZMIN-GOSISDBHSA-N 472.994 4.417 0 40 JIAB CCOC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)CC2)c1 20104309 UFMBAJJGIOXLAM-UHFFFAOYSA-N 499.416 4.351 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)c3ccc(N(C)S(=O)(=O)N(C)C)cc3)ccc21 20245906 BOJDYXGMJZRCJB-UHFFFAOYSA-N 450.564 4.309 0 40 JIAB O=C(NCCSc1ccc(Cl)cc1)c1ccc(CS(=O)(=O)N2CCCCC2)cc1 20451395 PHFUJUWEUBGXNH-UHFFFAOYSA-N 453.029 4.178 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N(C)Cc2ccc(Cl)cc2)c2ccccc2OC)cc1 20494833 GDRBOHHSHFBFHK-UHFFFAOYSA-N 488.993 4.211 0 40 JIAB CN(CC(=O)Nc1cccc(F)c1)c1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 22056643 YVCKFBKULQTQSN-UHFFFAOYSA-N 497.621 4.466 0 40 JIAB FC(F)(F)c1ccc(-c2noc(Cn3nnc(-c4ccc(Br)cc4)n3)n2)cc1 22518618 WDMVWFAYJYDOHS-UHFFFAOYSA-N 451.206 4.220 0 40 JIAB CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc(-c2ccco2)n(-c2ccc(Cl)cc2)n1 22529614 PXOGUYBVCKGXJM-UHFFFAOYSA-N 459.893 4.294 0 40 JIAB CCn1cc(C2=NO[C@@H](C(=O)Nc3c(Br)cc(F)cc3Br)C2)c(C)n1 22710071 NEUWJIYEJLDCTC-CQSZACIVSA-N 474.128 4.007 0 40 JIAB O=C(Cn1nc(-c2ccco2)c2sc(N3CCCC3)nc2c1=O)Nc1cccc(Cl)c1 23109050 DJEPKBNTMBRLNC-UHFFFAOYSA-N 455.927 4.005 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)c1C(=O)N1CCCCC1 23272018 LNPIXZOKMCHSKO-AREMUKBSSA-N 494.617 4.009 0 40 JIAB O=S(=O)(c1cccc(Br)c1)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1 24528176 CUJKWEVIALIKNJ-UHFFFAOYSA-N 498.752 4.417 0 40 JIAB COC(=O)c1ccc(Nc2nnc(SCc3ccccc3Cl)n(-n3cccc3)c2=O)cc1 28536396 RVGGYAMUKMGBCF-UHFFFAOYSA-N 467.938 4.227 0 40 JIAB CCN(Cc1ccc(OCc2cccs2)c(OC)c1)C(=O)c1nc2nc(C)cc(C)n2n1 29435199 SGBNRFQWMLPGFY-UHFFFAOYSA-N 451.552 4.053 0 40 JIAB COc1ccc(-c2nnn(CSC)c2C(=O)Nc2cccc(Br)c2)cc1OC 32611824 GFKBWNHAZQKPPO-UHFFFAOYSA-N 463.357 4.298 0 40 JIAB O=C(NCCCC(=O)N(CCO)Cc1cccc(OCc2ccccc2Cl)c1)c1ccco1 32902639 CXNYMPYDIBLHAU-UHFFFAOYSA-N 470.953 4.043 0 40 JIAB CCOc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1S(=O)(=O)N(CC)CC 32932191 SHLWWJMYENPCFK-UHFFFAOYSA-N 476.595 4.425 0 40 JIAB COC(=O)c1ccc(NC(=O)Nc2ccc(C)c(OCc3cc(=O)n4cccc(C)c4n3)c2)cc1 33067946 QDJUYMVVFDMLIT-UHFFFAOYSA-N 472.501 4.321 0 40 JIAB COc1cc(NC(=O)C2(N(C[C@H]3CCCN4CCCC[C@@H]34)C(C)=O)CCCC2)cc(OC)c1 33435684 XWUPNWHVGPCUMK-YKSBVNFPSA-N 457.615 4.068 0 40 JIAB CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(C)ccc2OC)cc1 33467261 ICCNUTZTTVQDRR-UHFFFAOYSA-N 452.576 4.396 0 40 JIAB CCOc1ccc(NC(=O)CSc2nnc([C@H](NC(=O)c3ccc(OC)cc3)C(C)C)n2C)cc1 34719730 QSNDOQQJVJRJMO-JOCHJYFZSA-N 497.621 4.080 0 40 JIAB CCOC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCN(c2cccc(Cl)c2)CC1 35843182 UUJUIXXYUJLJHA-UHFFFAOYSA-N 475.376 4.412 0 40 JIAB CCCCc1nnc(NC(=O)[C@@H]2c3ccccc3C(=O)N(C)[C@H]2c2ccc(OC)cc2)s1 36357975 CLQKYXRVSLMOIY-RTWAWAEBSA-N 450.564 4.439 0 40 JIAB COc1ccc(CN(C)C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2C)cc1OC 38756783 RFDWXHNRHVIQEJ-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB CCOC(=O)C1=C(C)N(CCCCCC(=O)O)C(=O)N[C@H]1c1ccc(OC(F)(F)F)cc1 40152345 PNIJXWSIGKFNOC-SFHVURJKSA-N 458.433 4.134 0 40 JIAB COc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)CC2)cc1 57316283 KPXYOEJSRVKKSC-UHFFFAOYSA-N 488.613 4.093 0 40 JIAB Cc1cc(Br)ccc1NC(=O)CNC(=O)NCCc1ccccc1C(F)(F)F 58201991 ZHAVINDPAMTMBF-UHFFFAOYSA-N 458.278 4.257 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3ccccc3SC)Oc3ccccc32)cc1 64986320 ZYXKRAGAVCHASV-OAQYLSRUSA-N 470.572 4.012 0 40 JIAB O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2sccc21)c1ccc(Br)cc1 67206514 LTPVXWLKOHCPOR-UHFFFAOYSA-N 469.360 4.113 0 40 JIAB CCOc1ccc(CNC(=O)CCn2ccn3nc(-c4ccc(C(C)C)cc4)cc3c2=O)cc1 67260970 WGKSAGNMFFWTGW-UHFFFAOYSA-N 458.562 4.392 0 40 JIAB Cc1ccc([C@@H](C)NC(=O)Cn2c(=O)cc(-c3nc(-c4ccccn4)no3)c3ccccc32)cc1 67318642 PBIGHUVIPWDXTR-GOSISDBHSA-N 465.513 4.299 0 40 JIAB COc1cccc(NC2=NC(=O)S/C2=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)c1 72400855 WDZMYSGYHCBDIK-UNOMPAQXSA-N 455.517 4.321 0 40 JIAB Cc1ccc(C)c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1 89626343 SULCJRYPLLMNMH-UHFFFAOYSA-N 456.593 4.242 0 40 JIAB CCOc1ccc(C(=O)N[C@H](C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)C(C)C)cc1 95953065 CNKAKAKDGYUBOO-VWLOTQADSA-N 462.594 4.301 0 40 JIAB COc1cc(CNC23CC4C[C@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCC(N)=O 100274553 CBKYCRPTIMXRJK-QZDDBKFASA-N 451.405 4.160 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 101343998 USLXYLBZAWHKFL-VGHKVXAASA-N 490.774 4.386 0 40 JIAB O=C(CN1N=N[C@@H]2C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]21)Nc1ccc(Cl)c(Cl)c1 102001420 YSXZXHGSMKLHOK-JKSUJKDBSA-N 487.130 4.232 0 40 JIAB CC(=O)Nc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 107719590 NRJURTGFZKBSFM-UHFFFAOYSA-N 467.547 4.080 0 40 JIAB Cc1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCN2CCOCC2)cc1C 223197781 KZLBHGKZTACNEJ-IZZNHLLZSA-N 475.662 4.184 0 40 JIAB CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(C)c1 223252672 JMPKTVRWKQDMJU-QZTJIDSGSA-N 461.400 4.468 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CCc1ccc2c(c1)OCO2 223367930 QEZUBPRZTYCGOR-SFHVURJKSA-N 451.350 4.208 0 40 JIAB O=C(O)c1ccc(Cl)c(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3CCCO)o2)c1 223633740 SACVHUUVCFDXGW-WOJBJXKFSA-N 457.939 4.048 0 40 JIAB O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1nc(-c2cccc(Br)c2)no1 223646093 DNWVOIZJGXUDJX-UHFFFAOYSA-N 477.167 4.426 0 40 JIAB CC(C)Oc1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 223915233 DDFSIOFFHGXBNN-UHFFFAOYSA-N 452.945 4.032 0 40 JIAB CCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(OC)c(OC)c1 223924225 LGXNIIQDQILLQM-QGZVFWFLSA-N 491.426 4.342 0 40 JIAB O=C(NCCOc1ccc(Cl)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl 224106342 GIHUCUYRCIJVOK-UHFFFAOYSA-N 471.406 4.367 0 40 JIAB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)N[C@@H](c3ccccc3)c3cccc(C)c3)s2)cc1 225388750 UGXISZMYKGZEST-NRFANRHFSA-N 478.599 4.475 0 40 JIAB O=C(CCc1nc(-c2ccc(I)cc2)no1)NCc1ccc(Cl)cc1 225837598 UOLGQEMGPGZKCA-UHFFFAOYSA-N 467.694 4.244 0 40 JIAB Cc1nc(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)N4CCCCC4)cc3)c2)cs1 226085439 BKXJUPUAUFBAMI-UHFFFAOYSA-N 471.604 4.311 0 40 JIAB O=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 245263474 AFZQULUBUKOIDC-ZZZQRCMQSA-N 482.964 4.485 0 40 JIAB CC(=O)N1CCN([C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]2O)CC1 257209530 BQTKTHAFFKVPNU-NSOVKSMOSA-N 493.692 4.053 0 40 JIAB O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](N(Cc2ccccc2)Cc2c(F)cccc2F)C1 257265581 LZGNQTUDSJEXET-JWQCQUIFSA-N 452.501 4.349 0 40 JIAB CNc1cc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(-c3nnc[nH]3)cc2)nc(C2CC2)n1 257293655 QQOXIPHIHHTMMN-JOCHJYFZSA-N 478.560 4.376 0 40 JIAB COCCN1C(=O)CO[C@H]2CCN(Cc3cc(C(C)(C)C)ccc3OCc3ccccc3)CC[C@@H]21 257336419 YOHVNSKGHRAYCD-BDYUSTAISA-N 480.649 4.401 0 40 JIAB CC[C@]1(C)c2sc(=O)[nH]c2S[C@@H]2[C@H]3C[C@@H]([C@@H]4C(=O)N(/N=C/c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@@H]21 257372930 LPSNVXYIFHFTSR-QFDGBESZSA-N 488.034 4.133 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(Cl)ccc2O1 260767455 OTHAWELKHJPORW-QMHKHESXSA-N 486.977 4.182 0 40 JIAB COC(=O)CN1C(=O)N/C(=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)C1=O 408549825 ZVIVBADINSVVBA-UDWIEESQSA-N 450.878 4.138 0 40 JIAB CCCOc1c(I)cc(C(=O)Nc2cc(OC)ccc2OC)cc1OC 408557606 PIICUBOWGDXWKQ-UHFFFAOYSA-N 471.291 4.358 0 40 JIAB CCc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C 408564123 XYGYJZCAQMGBNO-UHFFFAOYSA-N 450.560 4.326 0 40 JIAB Cc1ccc(C)c(N(CCCC(=O)Nc2ccc(I)cc2)S(C)(=O)=O)c1 408703623 UTQNPBITPJPXSS-UHFFFAOYSA-N 486.375 4.093 0 40 JIAB Cc1ccc(C2=S=C(NC(=O)c3ccc(N(Cc4ccc(F)cc4)S(C)(=O)=O)cc3)N=N2)cc1 408717953 QONJLNFIKKBDAO-UHFFFAOYSA-N 496.589 4.295 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1 409026461 QCBNYRZHUDRKDE-UHFFFAOYSA-N 495.601 4.058 0 40 JIAB Cc1ccc(C(=O)CN2C(=O)S/C(=C\c3cn(CC(=O)N4CCCC4)c4ccccc34)C2=O)cc1 409123848 ILFPJPFBVOACOJ-OYKKKHCWSA-N 487.581 4.491 0 40 JIAB CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)cn(CC(=O)NCCOC)c12 409129726 SFOIMPXRBUNQFP-XKZIYDEJSA-N 495.576 4.342 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(Br)cc3)n2C)cc1 409139688 CXTVKIWTFLFHBI-AWEZNQCLSA-N 488.411 4.108 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3c[nH]c4ccccc34)C2=O)ccc1Cl 409153830 NLVPYERYXOEPOE-QGMBQPNBSA-N 469.906 4.283 0 40 JIAB CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1 409359574 KHEVRAHAWWFDFV-UHFFFAOYSA-N 460.556 4.300 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(OC)c(OC)c3OC)cc2)cc1 409410820 QPVLHAQHPNKTIJ-OMCISZLKSA-N 498.557 4.174 0 40 JIAB O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1 509730559 SZNHQLYPXYVANQ-HXUWFJFHSA-N 479.389 4.361 0 40 JIAB O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N1CCC[C@@H]1c1nc2ccccc2[nH]1 606677764 QKLGCYZXJFUTHF-ZEQKJWHPSA-N 477.524 4.041 0 40 JIAB Cc1ccccc1C(=O)N(C)CCCC[C@H]1C(=O)N(C)CCCCCOc2ccccc2C(=O)N1C 643559899 QDBIOHZQMLVFCO-VWLOTQADSA-N 493.648 4.399 0 40 JIAB Cn1cc(C(=O)N2CCCCC3(CO)CCN(CC3)C(=O)c3ccccc3OCC2)c2ccccc21 643575631 UMLMNYUPISHJMI-UHFFFAOYSA-N 489.616 4.098 0 40 JIAB CC(C)C[C@H]1COc2ccccc2CCCCCC2(CCN(C(=O)Cn3cccn3)CC2)C(=O)N1 643579835 MFZCZUZSYNYNIT-DEOSSOPVSA-N 480.653 4.218 0 40 JIAB COc1ccc(N[C@@H]2CSC3(C2)CN(S(=O)(=O)c2cc(C)c(Cl)cc2C)C3)cc1 2056224337 YSNMQNSSMPNVQR-KRWDZBQOSA-N 453.029 4.326 0 40 JIAB COc1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1 914500 ACUIEPXRKAAJLX-UHFFFAOYSA-N 452.532 4.138 0 40 JIAB Cc1cc(NC(=O)c2ccccc2C)ccc1NC(=O)CSc1nnc(-c2ccncc2)n1C 1338842 DFNTVZBYGYDAEN-UHFFFAOYSA-N 472.574 4.477 0 40 JIAB COC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OC)C1c1ccccc1OC(C)C 1459552 OFJUCQGFCXHUGV-UHFFFAOYSA-N 481.545 4.204 0 40 JIAB COc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC 2414336 KTINBNQMDCWQHX-QHCPKHFHSA-N 451.519 4.479 0 40 JIAB O=C(O)c1ccc2c(=O)n(Cc3ccccc3)c(SCc3nnc(-c4ccccc4)o3)nc2c1 2620757 TZBLUSJKYDFHOC-UHFFFAOYSA-N 470.510 4.485 0 40 JIAB Cc1c(NC(=O)[C@@H](C)OC(=O)c2c3c(nc4ccccc24)CC[C@@H](C)C3)c(=O)n(-c2ccccc2)n1C 3228389 ZEKIKUACOIFMJM-IEBWSBKVSA-N 498.583 4.341 0 40 JIAB CC(C)CNC(=O)COc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1 3247198 QNUDYGQCMNCWNH-SANMLTNESA-N 479.602 4.153 0 40 JIAB O=C(Nc1c(F)c(F)cc(F)c1F)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 3415242 SEUQQAVWPIDYLI-UHFFFAOYSA-N 450.413 4.247 0 40 JIAB COc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)cc1 4237105 YWUKQYCXDFAAOO-WMZHIEFXSA-N 486.593 4.485 0 40 JIAB biogenic,in-vitro Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1C 6146567 BTGUDSGUJNLTHC-UHFFFAOYSA-N 466.559 4.380 0 40 JIAB CCCC[C@H](C(=O)NCCC(C)C)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6481546 AENCNAIFTOPGSV-LJQANCHMSA-N 487.670 4.316 0 40 JIAB COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3cccc(F)c3)c2=O)OCO4)cc1 8594450 WUDPORGNKIYYHN-UHFFFAOYSA-N 475.476 4.129 0 40 JIAB aggregator O=C(COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)Nc1cccc2ccccc12 9055705 DYRNSRFOXYYDRZ-UHFFFAOYSA-N 450.450 4.436 0 40 JIAB COc1cccc(Nc2nc3c(S(=O)(=O)c4ccc(C)cc4)nnn3c3ccsc23)c1 9116917 NEVHBTFXPCFPGT-UHFFFAOYSA-N 451.533 4.232 0 40 JIAB O=C(CSCc1nc2scc(-c3cccs3)c2c(=O)[nH]1)OCC(=O)N1CCc2ccccc21 9128584 QPKJONBVYYIXQS-UHFFFAOYSA-N 497.623 4.079 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccccc3)ccc2N2CCCC2)cc1 9282919 OWWKOWNKOYNUIS-UHFFFAOYSA-N 465.575 4.277 0 40 JIAB CC[C@H](Sc1nnc(CNC(=O)c2cccc(C)c2)n1CC)C(=O)Nc1cccc(C(C)=O)c1 9328839 WVRWWLLYRUVLRS-NRFANRHFSA-N 479.606 4.248 0 40 JIAB Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2 9391521 VQSYOOCTBRKNMU-UHFFFAOYSA-N 468.922 4.170 0 40 JIAB COc1cc(C(=O)COc2ccc(Br)cc2Br)cc(OC)c1OC 9509491 ACGQJKOXZNMULF-UHFFFAOYSA-N 460.118 4.499 0 40 JIAB O=C(Nc1ccc(Cl)cc1)Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1 9573649 MLPFNWKIYPOZCR-UHFFFAOYSA-N 473.961 4.471 0 40 JIAB Cc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(C)C[C@H]4CCCO4)cc3)n2)cc1 9599527 ODFUYIYKKAMBAY-LJQANCHMSA-N 471.604 4.170 0 40 JIAB CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)N[C@H]1CCC[C@H](C)[C@H]1C 9662239 QPIAALBRLDDQQW-QABNGEJJSA-N 489.465 4.329 0 40 JIAB CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 9743623 MPVBWBFNTIPGSC-UHFFFAOYSA-N 475.527 4.229 0 40 JIAB O=C([C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2nc3ccccc3o2)CC1 9782590 LKOJIABKJUFLGW-FQEVSTJZSA-N 473.982 4.041 0 40 JIAB CCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nn4c(CC)nnc4s3)ccc2OC)c1 10010232 VHQMKVQIWNTCJA-UHFFFAOYSA-N 467.551 4.474 0 40 JIAB COc1ccc(N([C@@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)S(C)(=O)=O)cc1Cl 10434487 LFENHXGVXAWYJV-NSHDSACASA-N 450.866 4.161 0 40 JIAB C[C@H](c1cccc(NC(=O)c2ccccc2)c1)N(C)CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F 11344736 UYLFSXBRJPBXIC-MRXNPFEDSA-N 498.505 4.104 0 40 JIAB Cc1cc(NC(=O)[C@@H](C)Oc2ccccc2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695425 RIVUSEZZPZSKRN-OAHLLOKOSA-N 489.923 4.075 0 40 JIAB Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(-c3cccs3)cc(C(=O)N3CCc4ccccc4C3)c12 11696189 FSTFXTJDSYVECI-LJQANCHMSA-N 492.626 4.026 0 40 JIAB COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCc4sccc4C3)ccc2Cl)cc1 12216154 XLWRIVZRHKXKMW-UHFFFAOYSA-N 462.980 4.409 0 40 JIAB COC(=O)COc1ccc(OC)c(NC(=O)C(=O)c2c(-c3ccccc3)n(C)c3ccccc23)c1 12428095 IDDLWJISEOJOOU-UHFFFAOYSA-N 472.497 4.227 0 40 JIAB O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12634480 CNNTYRLSKUMEGL-UHFFFAOYSA-N 467.513 4.342 0 40 JIAB O=C(N[C@H](c1ccccc1)c1cccs1)C1CCN(S(=O)(=O)c2ccccc2F)CC1 12733973 PNLKHBUGBKNTEN-JOCHJYFZSA-N 458.580 4.194 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)ccc1Cl 12771996 UATSHKAEOTYTRF-UHFFFAOYSA-N 487.405 4.366 0 40 JIAB COc1ccc([C@@H](CNC(=O)CCNC(=O)c2ccc(C(C)(C)C)cc2)N2CCCC2)cc1 12792885 ACEJTVLQIVVNQF-XMMPIXPASA-N 451.611 4.066 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 12796352 NLNJBGPICXXYFY-DEOSSOPVSA-N 482.627 4.488 0 40 JIAB CCC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(Cc1ccco1)C(=O)Cn1nnc2ccccc21 13024695 GJRMEIUSPSGUET-XMMPIXPASA-N 477.540 4.238 0 40 JIAB O=C(CCCC(=O)N(C1CCCC1)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1)Nc1ccccn1 13027641 VOCWFYCGNAVQGB-MHZLTWQESA-N 492.620 4.467 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)CN[C@H](C)c2cccc(C(F)(F)F)c2)c1 13031450 RRMJIUAQZGKXMU-MRXNPFEDSA-N 471.545 4.334 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccnc3)[C@@H](CC)c3nnnn3Cc3ccco3)cc2c1 13495346 WKAFNGFMBBSDAQ-VWLOTQADSA-N 499.575 4.103 0 40 JIAB CCOC(=O)c1ccccc1N1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@@H](/C=C/c3ccccc3)[C@@H]2C1=O 13496301 ACHCBYBCHFOCKE-ZEAHRRGUSA-N 492.578 4.074 0 40 JIAB CCC(C)(C)n1nnnc1[C@@H](C(C)C)N(Cc1cc2cc(C)ccc2[nH]c1=O)C[C@@H]1CCCO1 13500388 NSJHHWSMYYDMSI-JTHBVZDNSA-N 466.630 4.346 0 40 JIAB CCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)c1cccc(OCC(C)C)c1 14269249 BNTBVZDBDHWMQL-UHFFFAOYSA-N 469.636 4.426 0 40 JIAB COc1ccc(CNC(=O)CSc2nc(O)c3sc(=S)n(-c4ccccc4)c3n2)cc1 16953748 QSRUVXUSWIGZBL-UHFFFAOYSA-N 470.601 4.334 0 40 JIAB Cc1cc(NC(=O)c2ccccc2F)n(-c2nc(O)c3cnn(-c4cccc(C)c4C)c3n2)n1 17135729 STRBUYRLSQJFDO-UHFFFAOYSA-N 457.469 4.023 0 40 JIAB O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1)N1CCCC1 17201532 ISDMZPGHXDDHSZ-VHAJSEAWSA-N 469.632 4.413 0 40 JIAB COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1 18007079 YMVBGUOXEHDGCL-UHFFFAOYSA-N 458.493 4.398 0 40 JIAB Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2c1C 19234201 HRDCBAJLZPHFQN-SANMLTNESA-N 489.668 4.286 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(F)c(F)c1F 20010059 PUJWXAUEPQRJSM-QGZVFWFLSA-N 498.910 4.294 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(F)ccc3F)CC2)cc1Cl 20017483 HPVBCPVXSDHOPZ-UHFFFAOYSA-N 458.914 4.056 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)c3ccc(SC)cc3)CC2)cc1Cl 20018134 XMRODURESLFLIY-HNNXBMFYSA-N 483.055 4.349 0 40 JIAB COc1ccc(C2=NC3(CCN(C(=O)Nc4ccc(OC)c(OC)c4)CC3)N=C2SC)cc1 20578497 GBHUKCSJQIBKFN-UHFFFAOYSA-N 468.579 4.301 0 40 JIAB Cc1nc(-c2ccc(F)cc2)c(CC(=O)OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)s1 21928710 UVPMVSVBUFFKGN-UHFFFAOYSA-N 495.576 4.221 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccc(Cl)cc2)cc1C 22268165 QEWJLYWCDFYLGT-HSZRJFAPSA-N 487.021 4.253 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)c2cccc(Br)c2)cc1 22276228 YEQWJROVGSXPHR-UHFFFAOYSA-N 473.392 4.269 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)c1cccc(OCc2ccccc2)c1 22526692 DCUGISRNMXXYER-UHFFFAOYSA-N 466.559 4.311 0 40 JIAB CCOC(=O)C1CCN(c2c(S(=O)(=O)c3ccc(C)c(C)c3)cnc3ccccc23)CC1 22573787 UUAISGIJRCFFPT-UHFFFAOYSA-N 452.576 4.464 0 40 JIAB COc1ccc(CN2CCN(Cc3csc(CC(=O)Nc4ccc(C)cc4)n3)CC2)cc1F 22800239 YRXDOHZDTZYUKU-UHFFFAOYSA-N 468.598 4.098 0 40 JIAB O=C(CCN1CCN(Cc2ccc(Cl)s2)CC1)Nc1ccc(Br)cc1F 22931146 HPZNOXKZWCBLNK-UHFFFAOYSA-N 460.800 4.450 0 40 JIAB COc1cc(/C=C/C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)ccc1OCc1c(C)noc1C 23155872 RQFLCBIEGOBBPB-WUXMJOGZSA-N 489.572 4.444 0 40 JIAB CC(C)c1cc(C(=O)Nc2ccc(NC(=O)[C@@H](C)n3cncn3)cc2)c2cnn(C(C)C)c2n1 25296442 BNXAFQPNUSEXAA-MRXNPFEDSA-N 460.542 4.179 0 40 JIAB COc1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1 26771887 UWAISZMPTIQGJB-MBWLVOMUSA-N 465.546 4.341 0 40 JIAB biogenic COc1cc(/C=C/C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@@H]2c2ccc3c(c2)OCO3)cc(OC)c1OC 26771935 HVOLBQUGFVRMJR-BQLPZSRESA-N 495.572 4.349 0 40 JIAB biogenic O=C(Cc1csc(N2CCCC2=O)n1)NCCCCOc1ccc(OCc2ccccc2)cc1 29687127 NXSOGNYYKBBVCT-UHFFFAOYSA-N 479.602 4.367 0 40 JIAB CCOC(=O)[C@@H]1CCCN([C@@H](c2ccc(Cl)c(Cl)c2)c2sc3nc(C)nn3c2O)C1 36370384 LAKJKZSIPCJVKY-CJNGLKHVSA-N 469.394 4.476 0 40 JIAB CCc1cccc2c(/C=C3/C(=O)N(CC)C(=S)N3C)cn(CC(=O)N3CCCC[C@H]3C)c12 39556267 RAIYXTOYSWEMCD-RHTHQAGFSA-N 452.624 4.024 0 40 JIAB C[C@@H](c1ccc2ccccc2c1)N(C1CC1)S(=O)(=O)c1cccc(S(=O)(=O)N(C)C)c1 48286534 FKVLHXBSYSYPFY-KRWDZBQOSA-N 458.605 4.004 0 40 JIAB CCc1ccccc1Sc1nccn2c(=O)n(CC(=O)Nc3cccc(Br)c3)nc12 49009110 WPZBDKUXLRSMQF-UHFFFAOYSA-N 484.379 4.006 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)Cc1ccc(C(=O)NCc2cc(F)cc(F)c2)o1 51317344 MGGUEQBREBLPBQ-UHFFFAOYSA-N 455.866 4.124 0 40 JIAB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1 58174454 JILXYNDYVZJWMR-NRFANRHFSA-N 450.926 4.380 0 40 JIAB COc1ccc(CCC(=O)N2CCCN(C(=O)CSCc3ccc(Cl)s3)CC2)cc1 69948741 PTKLAZBFIYRIFG-UHFFFAOYSA-N 467.056 4.337 0 40 JIAB CN(CCc1ccccc1)C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 89346466 SXSSWHLMNVCUCJ-UHFFFAOYSA-N 462.560 4.492 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)CC1=O 95471844 QJSQPFPRTIJGRH-LEWJYISDSA-N 471.557 4.314 0 40 JIAB O=C1[C@@H]2[C@H]3C[C@H]([C@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@@H](c2cccnc2)c2sc(=O)[nH]c2S[C@@H]31 100901974 JHNDDECNWMYHER-RBSDREOVSA-N 496.013 4.163 0 40 JIAB CC(C)[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1C 101164935 ZCUSDPAVFLOIJK-LJQANCHMSA-N 457.987 4.326 0 40 JIAB Nc1nnc2nc(CC(=O)c3ccc(Cl)c(Cl)c3)/c(=C/C(=O)c3ccc(Cl)c(Cl)c3)n12 104247298 PJOVLKGASZSGGY-PXNMLYILSA-N 495.153 4.128 0 40 JIAB CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 108191941 ZBLHPJVRCKOYKM-HNNXBMFYSA-N 488.013 4.490 0 40 JIAB COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C 118928143 MWUBEKFSCVGPKW-CFYCBYEASA-N 462.627 4.316 0 40 JIAB O=C(CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl)Nc1ccc(F)cc1 138854203 AQAPNENFUYKKRH-UHFFFAOYSA-N 457.683 4.142 0 40 JIAB C[C@@H](c1ccccc1)N1C[C@H](C(=O)OCC(=O)Nc2ccc(Br)cc2Cl)CC1=O 139035723 VTIVUQRFHPEVCC-DZGCQCFKSA-N 479.758 4.194 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc4sncc4c3)C2)cc1Cl 222604334 CTANWKQBXIJFGF-CQSZACIVSA-N 480.011 4.388 0 40 JIAB CNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl 223525310 MJEQCZDZWVPGIU-XMMPIXPASA-N 452.938 4.244 0 40 JIAB Cc1cc(C)cc(N([C@@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)c1 223602244 UQLQSDHYOQWBGL-INIZCTEOSA-N 476.649 4.240 0 40 JIAB CC(C)CSc1nnc(NC(=O)[C@@H](C)N(c2cc(Cl)ccc2Cl)S(C)(=O)=O)s1 223691193 NYIUGQIXMUHTOG-SNVBAGLBSA-N 483.468 4.386 0 40 JIAB CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(C)c1)C(=O)CCc1ccc2c(c1)OCCO2 224627441 DPKXJMMGGZNHOF-QHCPKHFHSA-N 452.595 4.278 0 40 JIAB CS(=O)(=O)N(CCCC(=O)Nc1nnc(SCc2ccccc2)s1)c1ccccc1F 224896877 NKLXDQJTDTUSQR-UHFFFAOYSA-N 480.612 4.154 0 40 JIAB CC(C)Sc1nnc(NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)s1 225304654 BPFAOTXNSXLMRB-UHFFFAOYSA-N 478.621 4.236 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CCCN1C(=O)c2ccccc2C1=O 225607120 GRZYCIXZUGEMAF-FDDCHVKYSA-N 498.023 4.438 0 40 JIAB C[C@@]1(C(=O)Nc2ccc(OC3CSC3)cc2)CCCN(c2ccc(Cl)cc2)S1(=O)=O 225950815 QMEMGNDDTLSWKP-NRFANRHFSA-N 467.012 4.162 0 40 JIAB COc1ccc(N([C@H](C)C(=O)Nc2ccc3c(c2)sc(=O)n3C(C)C)S(C)(=O)=O)cc1Cl 260897425 LUKHQALGZRWAFY-CYBMUJFWSA-N 498.026 4.099 0 40 JIAB COc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2Cl)c1 408593262 PVGUJUDILAOUNA-UHFFFAOYSA-N 464.902 4.306 0 40 JIAB CC1CCN(S(=O)(=O)c2ccc(OCC(=O)NCc3ccc(Cl)cc3Cl)cc2)CC1 408600674 BWMJKUFROFWUQG-UHFFFAOYSA-N 471.406 4.109 0 40 JIAB CCn1c2ccccc2c2cc(NC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)ccc21 408622815 RNKMHEJNMBLJGF-UHFFFAOYSA-N 450.564 4.066 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3cccc(OC(=O)[C@H]4CC(=O)N(c5c(C)cccc5C)C4)c3)C(=O)[C@@H]2C1 408656945 HYABKYKOCKBHOQ-AJSBUHFISA-N 472.541 4.108 0 40 JIAB CCc1ccc(N2C[C@H](C(=O)Oc3ccc(N4C(=O)[C@H]5CC=C(C)C[C@H]5C4=O)c(C)c3)CC2=O)cc1 408666187 OZBAALACCPLXCP-FGCOXFRFSA-N 486.568 4.362 0 40 JIAB CN1C(=O)S/C(=C\c2ccc(OCc3ccc4c(c3)OCO4)c(I)c2)C1=O 408814621 GCDBVKIGSUPPTB-IUXPMGMMSA-N 495.294 4.265 0 40 JIAB Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(Sc4nc5ccc(C)cc5[nH]4)o3)C2=O)cc1 409022785 SRSJXIVRUZYXAU-UDWIEESQSA-N 487.541 4.455 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccccc2C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1C 409026252 JYDZIGZRCKQURH-UHFFFAOYSA-N 479.602 4.276 0 40 JIAB CCOc1cc2c(cc1/C=C1/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C1=O)OCO2 409106669 SGZOXDHSGCCJJV-AWQFTUOYSA-N 454.504 4.106 0 40 JIAB Cc1ccccc1N1C[C@H](C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1=O 409126487 OOZJMLAEGBNDMO-CYBMUJFWSA-N 454.832 4.202 0 40 JIAB CCCCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3c(CC)cccc23)C1=O 409129738 UOTKELCMXZVBTJ-IAFWPLRWSA-N 469.607 4.335 0 40 JIAB CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl 409263245 BIJQMWZGGDNUJO-UHFFFAOYSA-N 474.966 4.235 0 40 JIAB COc1ccc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2cc(C)ccc2OC)cc1 409391364 NQLCBEQIJUIMGO-UHFFFAOYSA-N 468.575 4.463 0 40 JIAB CC(=O)N1CCN([C@H]2CC[C@H](c3ccccc3)CC2)C[C@](O)(COc2ccc(C)c(C)c2)C1 585281823 BNKQEWXAZOXCLL-NSVAZKTRSA-N 450.623 4.304 0 40 JIAB CC(=O)N1CCC(CC(=O)N2Cc3ccccc3NCC[C@H]3CC[C@@H](C2)N3CCC(C)C)CC1 643567265 AVPFJFFXZJAKEA-FTJBHMTQSA-N 468.686 4.359 0 40 JIAB CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2ccc(C)cc2C)C3=O)cc1 952542 TVIKVKMXCJHHIZ-UHFFFAOYSA-N 472.497 4.298 0 40 JIAB CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 982918 PIKZCSKWJLTQEA-LJQANCHMSA-N 495.601 4.058 0 40 JIAB O=C(c1nn2c(c1Br)N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F)N1CCN2CCC[C@@H]2C1 999548 YSDCQNVXTAGNPT-OWCLPIDISA-N 498.347 4.226 0 40 JIAB Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 1246775 ZXMUAVHZHQGKBN-UHFFFAOYSA-N 494.436 4.340 0 40 JIAB COc1cc(/C=C2/N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC 1635954 HOQCCCTWTQVFAP-HYARGMPZSA-N 496.523 4.027 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 2316224 QGMDWXNRKHAYQL-LMSRTUJASA-N 499.636 4.413 0 40 JIAB COc1ccc(-c2nc3s/c(=C\c4ccc(-c5ccc(Cl)cc5)o4)c(=O)n3n2)cc1OC 2387597 MARSDRVJOYFNPO-NDENLUEZSA-N 465.918 4.296 0 40 JIAB O=c1cc(CSc2nnc(NCc3ccccc3)s2)nc2ccc(Br)cn12 2639206 FIZRQRMSZCPPBA-UHFFFAOYSA-N 460.382 4.213 0 40 JIAB C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 2646062 PMGOERULIQHDBI-UGSOOPFHSA-N 466.953 4.454 0 40 JIAB COc1ccc(C(=O)c2cn(CC(=O)Nc3ccc(F)cc3)c3cc(OC)c(OC)cc3c2=O)cc1 2690789 RVFULEQWGHVDOM-UHFFFAOYSA-N 490.487 4.036 0 40 JIAB CN(Cc1ccnn1C)C(=O)c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1 2791684 WYALWIHSPZOASB-UHFFFAOYSA-N 454.865 4.136 0 40 JIAB O=C(c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2)N1CCc2ccccc2C1 3011154 SIOIPOUKXKLGOO-LAUBAEHRSA-N 470.451 4.471 0 40 JIAB COc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1Cl 3221572 HQXBTHUCWZWNKD-QFIPXVFZSA-N 470.978 4.411 0 40 JIAB CCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(C)C 3281259 CKRNAHLRPLZDEL-IBGZPJMESA-N 495.576 4.102 0 40 JIAB COC(=O)c1sc2nc(C)nc(SCC(=O)Nc3ccccc3OC(F)F)c2c1C 3288300 DVDSKFRLYGMXAV-UHFFFAOYSA-N 453.492 4.427 0 40 JIAB O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1 3339680 JEKBIGDTTJAPNH-VWLOTQADSA-N 499.542 4.171 0 40 JIAB CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1 3352016 KWNMUPQBYLCJKM-INIZCTEOSA-N 451.479 4.013 0 40 JIAB CS(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1 3371172 WWCXBVSRXRSWER-UHFFFAOYSA-N 462.376 4.061 0 40 JIAB COc1ccc(CNC(=O)CSc2nnc(-c3ccccc3OC)n2-c2ccccc2)cc1 3401674 YKCAUUGKJZWLHP-UHFFFAOYSA-N 460.559 4.360 0 40 JIAB CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1 3643347 ZCAKPDZKFZKOEX-LJQANCHMSA-N 476.510 4.493 0 40 JIAB CCN(CC)CCN(Cc1cc2cc(OC)c(OC)cc2[nH]c1=O)C(=S)Nc1ccccc1 6078309 LDNAHEWDVOPGSJ-UHFFFAOYSA-N 468.623 4.086 0 40 JIAB Cc1nnc2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccc(C(=O)c4ccccc4)cc3n12 8594760 ROKBEWRIGHXJFE-UHFFFAOYSA-N 466.520 4.283 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)CCc3nc(-c4cccs4)no3)c2)cc1 8745423 IFPPQZPHCDDJII-UHFFFAOYSA-N 484.559 4.179 0 40 JIAB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)NCc4ccccc4OC)n3C)cc2C1 8981126 IPYDMCOCBARZPD-OAHLLOKOSA-N 456.637 4.476 0 40 JIAB CC(=O)Nc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)cc1 9031541 WUWGDCRSBXWKLV-UHFFFAOYSA-N 476.533 4.273 0 40 JIAB CC(=O)[C@@H]1[C@@H](C(=O)c2ccccc2F)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 9109647 BBELLZXOZFNQMS-KALPRAJFSA-N 452.485 4.388 0 40 JIAB Cc1cccc(-n2c(SCCCC(=O)N3CCOCC3)nnc2-c2c[nH]c3ccccc23)c1 9127408 JOZIULHLFIFOSY-UHFFFAOYSA-N 461.591 4.455 0 40 JIAB COc1ccc(-c2nnc(S[C@H](C)c3nc4ccccc4c(=O)[nH]3)n2C[C@H]2CCCO2)cc1 9166736 NEXZOPZWJQEPFY-CRAIPNDOSA-N 463.563 4.223 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(-c3ccc(I)cc3)o2)cc1 9200350 SJJDIBTWFYSDJY-UHFFFAOYSA-N 467.288 4.081 0 40 JIAB O=C(CSc1ccccc1)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 9203400 JOYIYOCCOGTQDK-UHFFFAOYSA-N 470.572 4.380 0 40 JIAB COc1ccc(-c2noc([C@H]3CCCN3S(=O)(=O)c3ccc4ccccc4c3)n2)cc1OC 9227099 DKXXOKMGQNIMCA-HXUWFJFHSA-N 465.531 4.433 0 40 JIAB Cc1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2N(Cc2ccco2)Cc2cccs2)cc1 9250604 LJGHHCOUJWKXJD-UHFFFAOYSA-N 482.587 4.302 0 40 JIAB COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccc(F)cc1)c1ccc(C)c(C)c1 9320741 QSFQQMGWYXUUAG-UHFFFAOYSA-N 476.551 4.125 0 40 JIAB CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 9464081 CCKKAPZRJXIAKI-QHCPKHFHSA-N 466.969 4.265 0 40 JIAB C[C@@H](Sc1nc2ccccc2c(=O)n1CCN(C)C)C(=O)Nc1cccc(C(F)(F)F)c1 9479354 AILCVYIRXCTABK-CQSZACIVSA-N 464.513 4.096 0 40 JIAB C[C@@H](Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)NCC1CCCCC1 9645649 KUVKLHPIMAMBLY-GOSISDBHSA-N 475.618 4.270 0 40 JIAB COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCC[C@@H](C)C3)c2)cc(OC)c1OC 9669949 SJBZXKUPYASKHX-CQSZACIVSA-N 482.986 4.039 0 40 JIAB CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)CCNC(=O)c1ccc(Cl)cc1 9690293 SEPJBJVWEPHOFZ-UHFFFAOYSA-N 476.282 4.229 0 40 JIAB CCOC(=O)c1c(C(=O)CSCc2nc(N)nc(Nc3ccccc3C)n2)c(C)n(CC)c1C 9882912 NMUQARKXCSOVBP-UHFFFAOYSA-N 482.610 4.237 0 40 JIAB CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)N2Cc2ccco2)cc1 9934159 IAAIUXZSNNOGSR-JOCHJYFZSA-N 475.501 4.131 0 40 JIAB CN1C(=O)C(=C(Nc2ccccc2)SCc2ccc(Br)cc2)C(=O)N(C)C1=O 9974367 GTMIVQPDGSDFDX-UHFFFAOYSA-N 460.353 4.056 0 40 JIAB O=C(CSc1nnc(COc2ccccc2Cl)n1C1CC1)c1c[nH]c(C(=O)N2CCCC2)c1 10022258 GYJMDVJMEYKVQQ-UHFFFAOYSA-N 485.997 4.385 0 40 JIAB C[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nc2ccccc2n1C(F)F 10639204 UGMRCZWIIAQEFY-MRXNPFEDSA-N 476.549 4.140 0 40 JIAB COCCn1c(S[C@H](C)C(=O)N(C)C2CCCCC2)nc2sc3c(c2c1=O)CCCC3 11019154 XBOWDPUSFQIDQA-OAHLLOKOSA-N 463.669 4.255 0 40 JIAB Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(O)c3cnn(-c4cccc(Cl)c4)c3n2)n1 11695421 PIASHAFQECQCGE-UHFFFAOYSA-N 481.850 4.199 0 40 JIAB O=C1N[C@H](c2ccc(OCc3ccccc3)cc2)[C@H](C(=O)c2ccccc2)[C@@](O)(C(F)(F)F)N1 11859106 NKLOKYNUFALPND-PQNGQFLHSA-N 470.447 4.370 0 40 JIAB COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)no2)cc1 11915056 CWLBRNUANBFFKB-UHFFFAOYSA-N 463.515 4.428 0 40 JIAB COc1cccc(-c2noc(CSc3nc4ccccc4c(=O)n3Cc3ccco3)n2)c1OC 12415727 HZPZWQGJNWUYNG-UHFFFAOYSA-N 476.514 4.397 0 40 JIAB Cc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)c2snc(C(N)=O)c2N)c2cccc(C)c2C)cc1 12477066 BUXALASTIDNVDN-NRFANRHFSA-N 493.633 4.052 0 40 JIAB COCCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1-c1ccc(Cl)cc1 12512439 UACBKUIKPKCJOH-UHFFFAOYSA-N 468.974 4.048 0 40 JIAB COc1ccccc1OCCNC(=O)CSc1nnc([C@@H](C)N2CCCCC2)n1-c1ccccc1 12527632 YJWGWDBOAZMQFT-HXUWFJFHSA-N 495.649 4.110 0 40 JIAB CCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Cl)cc3C(F)(F)F)CC2=O)cc1 12634649 KZMGDGGPUHZXOR-AWEZNQCLSA-N 468.859 4.456 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(C(=O)OCC(=O)N3[C@@H](C)CCC[C@H]3C)cc2)cc1C 12644938 RQBGFTRVUFXGHZ-KDURUIRLSA-N 458.580 4.051 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N3CCC[C@@H]4CCCC[C@H]43)nc2c1 12765763 DBJYDSCMIXNEQV-HTAPYJJXSA-N 495.601 4.098 0 40 JIAB CCOC(=O)c1sc(N)c(C(=O)OCC)c1CSc1nnc(-c2cccs2)n1CC 12808169 KCJZIULETISHKN-UHFFFAOYSA-N 466.610 4.316 0 40 JIAB O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 12812697 HVKIDKAWISJFGG-UHFFFAOYSA-N 492.544 4.436 0 40 JIAB CCN(CC)C(=O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1 12977822 APELFCOYTVVHAV-OZZUTDSSSA-N 451.611 4.315 0 40 JIAB O=C(COC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)Nc1ccccc1C(=O)NC1CC1 13057779 WAUXCTCKQBGRBI-UHFFFAOYSA-N 480.524 4.227 0 40 JIAB Cc1c(-c2ccccc2)sc(NC(=O)COc2ccccc2F)c1C(=O)N1CCOCC1 13116929 PQIZCQWPLJGXFM-UHFFFAOYSA-N 454.523 4.353 0 40 JIAB CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 13607689 FVAGRWHAVTXJSX-KXVHNFKESA-N 460.917 4.444 0 40 JIAB Cc1ccc(CCCNC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 13670194 GLBVWFVSKXNXKX-UHFFFAOYSA-N 454.567 4.463 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NCCCN2CCCCCC2)cc1 13676037 AGDZPBUSVXPHAH-UHFFFAOYSA-N 478.058 4.302 0 40 JIAB O=C(O)c1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2ON1c1ccccc1 13779072 QPELFQUWYHBPOB-PWRODBHTSA-N 493.313 4.198 0 40 JIAB CCCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(OCC)c(Cl)c3)cc2)CC1 14276806 FVNFTFLADCWBKJ-UHFFFAOYSA-N 489.041 4.314 0 40 JIAB COc1ccc(-c2noc(CN3CCN(C(=O)c4cccc(OCc5ccccc5)c4)CC3)n2)cc1 14488298 PXPSBXFNYSITGY-UHFFFAOYSA-N 484.556 4.282 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2ccco2)S(=O)(=O)c2ccccc2)c1C 15227926 KWNTXWLDMFXQKP-UHFFFAOYSA-N 458.605 4.141 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2nc3ccccc3s2)CC1 15882447 CSLVBVMMAGUYSE-UHFFFAOYSA-N 496.589 4.199 0 40 JIAB O=C(Oc1coc(CSc2nnc(NC(=O)c3cccs3)s2)cc1=O)c1ccc(F)cc1 16047916 WWIBTCNARRFIML-UHFFFAOYSA-N 489.531 4.456 0 40 JIAB COc1cccc(N2CCN(C[C@@H](O)COc3cc4c(c5c3CCCC5)CCCC4)CC2)c1 17064237 LJXNGEBTXKCMAF-HSZRJFAPSA-N 450.623 4.015 0 40 JIAB COc1cc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]3ON2c2ccccc2)ccc1O 17836149 DKVYRRTUBAJEII-VSKRKVRLSA-N 450.878 4.105 0 40 JIAB CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)c1cccc(S(=O)(=O)N(CC)CC)c1 18832839 ZOUVOLQGHNMZQW-UHFFFAOYSA-N 491.013 4.473 0 40 JIAB CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 19499531 DSFOVBLNWUIYJZ-VWLOTQADSA-N 491.684 4.316 0 40 JIAB CCOC(=O)[C@H]1C(=O)N(CCCOC)c2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 19818492 MJYSHQXMNVZMAA-WOJBJXKFSA-N 476.360 4.495 0 40 JIAB CCCn1c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)nc2ccccc2c1=O 21468698 UFNLTLMFCCPTFU-FQEVSTJZSA-N 465.575 4.034 0 40 JIAB O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1 21841932 XPQXVOFWJAXWMB-QHCPKHFHSA-N 458.587 4.404 0 40 JIAB CCS(=O)(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCCC2)CC1 21975692 AONKGTWBUPNNPZ-UHFFFAOYSA-N 461.550 4.086 0 40 JIAB Cc1cc(N2CCN(CC(=O)Nc3ncc(Cc4ccccc4Cl)s3)CC2)nc(C(C)C)n1 22242415 UTRAQWFOUHRFER-UHFFFAOYSA-N 485.057 4.370 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(Cl)ccc1OCC(=O)N[C@@H](C)c1ccc(SC)cc1 22249119 CHSOYENXGFDCSE-HNNXBMFYSA-N 471.044 4.349 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2C)cc1C 22268229 BZCACADHTQGKPP-QHCPKHFHSA-N 452.576 4.230 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCCN2CCC(C)CC2)ccc1Cl 22914001 FYAFFCJJROYYKQ-UHFFFAOYSA-N 464.031 4.301 0 40 JIAB Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NCCSCc3cccc(Cl)c3)CC2)cc1 24609237 BFOFRNJLMIBIAC-UHFFFAOYSA-N 481.083 4.240 0 40 JIAB CCCCOc1ccc(C(=O)N(Cc2c(F)cccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1 27663535 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4.437 0 40 JIAB CCN(CC(=O)Nc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1 39985189 FPWZZTPRMVWGLC-UHFFFAOYSA-N 466.184 4.405 0 40 JIAB COc1ccccc1Nc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(Oc3ccccc3)cc1)CC(=O)N2 40400053 SBSJYYUPEURODU-IBGZPJMESA-N 497.511 4.379 0 40 JIAB CCCCNC(=O)c1ccc(-n2ccnc2SCC(=O)Nc2cccc(C(C)=O)c2)cc1 44166276 FCYVWBICLCMXKW-UHFFFAOYSA-N 450.564 4.336 0 40 JIAB CN1c2cc(Cl)ccc2-c2nc(SCc3ccc(N4CCCC4=O)cc3)ncc2S1(=O)=O 67260207 FTFGCCJPXVUSIX-UHFFFAOYSA-N 487.006 4.355 0 40 JIAB Cc1cccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3oc4ccccc4c32)c1 67291993 WZZNWDXPTQJZEK-UHFFFAOYSA-N 453.498 4.099 0 40 JIAB CCOc1ccc(S(=O)(=O)Nc2ccc(I)cc2C)cc1OCC 71801284 VYDUEFLIARENDT-UHFFFAOYSA-N 461.321 4.198 0 40 JIAB N[C@H](Cc1ccccc1Br)[C@@H](C(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 90677631 PRNNBQPZBUMLMF-PKTZIBPZSA-N 480.358 4.375 0 40 JIAB COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc23)cc1 100763984 SYEOCUOTXUJMEV-IZAXUBKRSA-N 479.529 4.163 0 40 JIAB Cc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1 100908503 XPLZIHQGBJEZDB-GOSISDBHSA-N 464.323 4.058 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C 101189497 LGBQNQJNPHVNQT-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB C[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1C[C@@H]1CCCO1)[C@@H]1C[C@@H]2CC[C@@H]1C2 102225290 IITFZHWEZVZAEG-KHYFJFHWSA-N 458.603 4.296 0 40 JIAB Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2[C@@H]2CCCN21 107175916 VSTPGKXOXGIIRZ-LFYAFONDSA-N 471.944 4.233 0 40 JIAB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(C(=O)OC)o4)C3=O)o2)cc1 108273806 WEMGNPIUNTYRIM-YBFXNURJSA-N 467.455 4.349 0 40 JIAB CCc1ccc(OCC(=O)N(Cc2ccc(Cl)cc2)[C@H](C)C(=O)NC)c(Br)c1 222570533 ALRMZMQZPCEILM-CQSZACIVSA-N 467.791 4.207 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2cccc3cccc1c23 223097637 WYMSKDFBWJQTDN-QHCPKHFHSA-N 457.574 4.442 0 40 JIAB CC[C@H](C(=O)NCCOc1ccccc1C(C)C)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O 223822900 PFIZAMUVNJLFKD-HXUWFJFHSA-N 470.994 4.342 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCCOc2cc(C)ccc2C)c2ccc(F)cc2)cc1 223988876 DACKUIOCSGVULB-UHFFFAOYSA-N 470.566 4.141 0 40 JIAB COc1ccc(S(=O)(=O)NCCOc2ccc(C(C)(C)C)cc2)cc1C(=O)N1CCC(C)CC1 224165365 DBJUEFCMPRMPGN-UHFFFAOYSA-N 488.650 4.222 0 40 JIAB C[C@H](C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O 224775365 XONSIXCZMLMTEE-MRXNPFEDSA-N 484.449 4.060 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)Nc1ccc2c3c(cccc13)CC2 225200494 MEEOHVNYHITQAY-UHFFFAOYSA-N 464.587 4.303 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccccc2)s1 225536897 YKYFYXCHQNPNGO-UHFFFAOYSA-N 492.648 4.273 0 40 JIAB CSc1ccc(S(=O)(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1NC(=O)C(C)C 225762456 QFORHTAHBZCYTK-UHFFFAOYSA-N 482.071 4.476 0 40 JIAB CCc1ccc(CC)c(CNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)c1 225819848 JTBYYRLGLXSIGQ-UHFFFAOYSA-N 463.043 4.323 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]3[C@H]3c4ccccc4C=NN23)cc1 248157004 ZYGOTKFLKXJDRS-YCAMKHIRSA-N 485.927 4.110 0 40 JIAB Cc1ccc(C2(C(=O)N3CCN(C)C[C@@H](Cc4cccc5ncccc45)C3)CCOCC2)cc1 257233682 GQFDRQOOUWFFRS-HSZRJFAPSA-N 457.618 4.224 0 40 JIAB O=C(CN1CCC[C@@H]1Cc1c(C(=O)O)sc2ccccc12)Nc1ccc2c(c1)OCCCO2 257252653 JVPITYMBGVELRE-QGZVFWFLSA-N 466.559 4.406 0 40 JIAB CN1CCN(C(=O)CC2(COc3ccccc3)CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 257291091 QFPDJKKDIFVZQU-UHFFFAOYSA-N 491.676 4.450 0 40 JIAB COc1cccc2c1OC(C)(C)[C@H]1C[C@@H]3[C@H](CCN3C(=O)c3cccc(Cn4ccnc4)c3)O[C@H]21 257309203 TZYIREPVAYADIS-ONTNHIFESA-N 473.573 4.472 0 40 JIAB Cc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)O2 260796202 ZBLBJTGSTFYFGC-JOCHJYFZSA-N 490.503 4.287 0 40 JIAB CCOc1ccc(N([C@H](C)C(=O)Nc2nnc(SCc3ccccc3)s2)S(C)(=O)=O)cc1 260805434 CXGOAIVXZHEPLA-OAHLLOKOSA-N 492.648 4.022 0 40 JIAB CC[C@@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2cc(C)cc(C)c2)cc2cc(Br)ccc21 408577753 JGXPQZAIRLJOBL-OAHLLOKOSA-N 485.382 4.258 0 40 JIAB COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccccc2C(F)(F)F)C1 408590751 KTFHHHYTBVPFJS-ZDUSSCGKSA-N 476.904 4.407 0 40 JIAB Cc1ccc(N2C[C@H](C(=O)Oc3cccc(N4C(=O)[C@@H]5CC=C[C@H](C)[C@H]5C4=O)c3)CC2=O)cc1Cl 408649210 ZORMZNHUPWIZEE-LKMOQRQYSA-N 492.959 4.309 0 40 JIAB COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(C(C)C)cc3)c(=O)n2[C@H]1c1cc(Cl)ccc1OC 408933522 BCYCZPUWHPPHCN-JUTHHCEFSA-N 497.016 4.194 0 40 JIAB O=C(COc1ccc(N2C[C@H](C(=O)NCCc3ccccc3)CC2=O)cc1)Nc1ccc(Cl)cc1 409151307 GALGWSBCLNZBDZ-HXUWFJFHSA-N 491.975 4.069 0 40 JIAB CC(C)COc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1 409205795 KBMRTGADEHNNHQ-NHDPSOOVSA-N 468.531 4.168 0 40 JIAB Cc1c(Cl)cccc1NC(=O)CSc1nnc(CNC(=O)/C=C/c2ccccc2Cl)n1C 409354351 CUZIMBGQDGIDKD-ZHACJKMWSA-N 490.416 4.491 0 40 JIAB Cc1cccc(-n2c(=O)c3ccccc3n3c(S[C@@H](C)c4nnnn4-c4ccccc4)nnc23)c1C 509584725 DIGGDIUNMZOWDL-SFHVURJKSA-N 494.584 4.479 0 40 JIAB Cc1ccc(NC(=O)CSc2ccccc2C(=O)N[C@@H]2CCN(Cc3ccccc3)C2=O)cc1 519435902 FFDIZTMUWTZBKV-HSZRJFAPSA-N 473.598 4.257 0 40 JIAB COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c32)cc1O 524730783 XETUQHXWAZCQNB-HNNXBMFYSA-N 460.438 4.329 0 40 JIAB biogenic Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc2n[nH]c(CCC3CCCC3)n2)c2ccccc21 575443995 LHXKFUFYPIKZRO-HXUWFJFHSA-N 480.613 4.494 0 40 JIAB COc1ccc(OC)c(CCc2nc(N3CCC(Cc4ccccc4)CC3)ncc2C(=O)O)c1 585265883 UAYSUIILHPNUAS-UHFFFAOYSA-N 461.562 4.436 0 40 JIAB C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc2nc(O)[nH]c2c1 620007468 HCHAURBXUVDBFD-WQKOHDAUSA-N 486.616 4.390 0 40 JIAB CN1CCOCCCCC2(CCN(C(=O)Cc3ccccc3)CC2)COc2ccccc2C1=O 643580086 QCNBDRRLCUPEHZ-UHFFFAOYSA-N 464.606 4.189 0 40 JIAB CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)O 1615662375 FUKPDGXCVFMZOO-IERDGZPVSA-N 466.534 4.093 0 40 JIAB CN(C)c1ncc(-c2cccc(F)c2)c([C@@H]2CCCCN2C(=O)c2ccc(-n3cccn3)nc2)n1 2037846168 SOKZDFHJMJTBLU-QFIPXVFZSA-N 471.540 4.297 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2cccs2)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1 1346113 IBFZXZDFDRQQGY-QHCPKHFHSA-N 483.016 4.483 0 40 JIAB COc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2cc(OC)ccc2OC)cc1 2077417 LIJYXKOHKGZHRE-UHFFFAOYSA-N 468.483 4.254 0 40 JIAB CCCCN(CCCC)CCCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 2106961 JVIMPGGISOZUKM-QHCPKHFHSA-N 452.643 4.291 0 40 JIAB biogenic COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccccc3)C(=S)N2Cc2ccc(F)cc2)cc1 2226004 CLIKOZKILOLKRJ-JOCHJYFZSA-N 463.534 4.365 0 40 JIAB CC[C@@H]1SC2=NC(C)=C(C(=O)OC)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)N2C1=O 2701054 YYINBVZKMFWTMH-UNMCSNQZSA-N 466.559 4.486 0 40 JIAB O=C(C[C@H]1N=C2c3ccccc3N=C(SCc3cccc(F)c3)N2C1=O)NCc1ccccc1 2968118 FPIAVXYTVHYCEY-JOCHJYFZSA-N 472.545 4.424 0 40 JIAB COc1ccc(NC(=O)[C@H](OC(=O)CNC(=O)c2ccc(C)s2)c2ccccc2)cc1Cl 3303526 FPFZEYWOKLQUAU-OAQYLSRUSA-N 472.950 4.372 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1 3475761 DWIUJDVRDFGXLC-LJQANCHMSA-N 483.524 4.438 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccc(OC)cc3s2)c1 3479312 YRPHFNNNGWIABZ-UHFFFAOYSA-N 453.973 4.241 0 40 JIAB CCCOc1ccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 5946782 FMXLXEVXCMKVLY-UHFFFAOYSA-N 459.527 4.403 0 40 JIAB C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)COc3ccccc3-4)cc2)C1 8872557 QBWZTDQGZFKVBW-OAHLLOKOSA-N 469.588 4.375 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1 8879023 IFWALWNFRCZRFU-OZXSUGGESA-N 474.557 4.145 0 40 JIAB biogenic Cc1c(C(=O)OCC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)oc2ccc(Br)cc12 8879284 QFPIHMYLMUULPP-LBPRGKRZSA-N 460.280 4.267 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3C[C@@H](C)C[C@@H](C)C3)cc21 9119284 PTEHPKJUFHTGKZ-CALCHBBNSA-N 472.582 4.484 0 40 JIAB CC[C@H](Sc1ncc(S(=O)(=O)c2ccccc2)c(N)n1)C(=O)Nc1cc(C)ccc1C 9152080 HBPQNJDKOPQBOD-SFHVURJKSA-N 456.593 4.018 0 40 JIAB CC(=O)[C@@H](Cc1ccccc1)NC(=O)COC(=O)c1ccccc1-c1nc2ccccc2s1 9219123 GVXUFTXROUHBEJ-JOCHJYFZSA-N 458.539 4.437 0 40 JIAB CCCOC(=O)c1ccc(-n2c(N)c(C(=O)OC[C@H]3CCCO3)c3nc4ccccc4nc32)cc1 9282590 VPKVHBIUUCXYDU-GOSISDBHSA-N 474.517 4.059 0 40 JIAB CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)NCCc3ccc(OC)cc3)c2)cc1 9283734 BHWXHPBHBPIVMH-UHFFFAOYSA-N 482.602 4.200 0 40 JIAB COc1ccc(NS(=O)(=O)c2cccc(NC(=O)[C@H](NC(=O)c3ccc(C)cc3)C(C)C)c2)cc1 9283955 IRXMSJGVTRTFKL-XMMPIXPASA-N 495.601 4.198 0 40 JIAB O=C(CCN1C(=O)c2ccccc2[C@H]1c1c[nH]c2ccccc12)NCc1ccc2c(c1)OCO2 9581958 NJGAQTYZPFPQQC-SANMLTNESA-N 453.498 4.148 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccccc1SCC(=O)N1CCCC1 9638811 ZOXUCTQFWIHAQO-UHFFFAOYSA-N 482.631 4.100 0 40 JIAB O=C(Nc1ccccc1I)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 9663604 GFKRXNWKNQBROT-UHFFFAOYSA-N 484.359 4.108 0 40 JIAB C[C@H](Sc1nnc(-c2cccs2)n1C1CC1)C(=O)Nc1ccc(N2CCOCC2)cc1 9711849 RVKDUXDBWRUXNF-HNNXBMFYSA-N 455.609 4.297 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ncnc3sc(C)c(C)c23)c1 9765947 YUJFXIYRQCCUFE-UHFFFAOYSA-N 483.015 4.010 0 40 JIAB C[C@H](CC(=O)NCc1cccc(Br)c1)CC(=O)N1CCN(c2cccc(Cl)c2)CC1 9849770 HJWNYOPFNFNLLI-QGZVFWFLSA-N 492.845 4.484 0 40 JIAB COc1ccccc1N(CCOC(=O)c1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21 9861289 JOBWYOHOUCIQGM-UHFFFAOYSA-N 470.934 4.161 0 40 JIAB Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(CC(=O)NCCC3=CCCCC3)c2=O)cc1C 9937624 FBQIQITWYNRVAR-UHFFFAOYSA-N 465.619 4.454 0 40 JIAB CC1(C)C(=O)Nc2ccccc2N1C(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3 9980386 HQAUWXRDCNRDIM-UHFFFAOYSA-N 453.593 4.008 0 40 JIAB COc1ccc([C@H]2N(C(=O)c3ccccc3)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 10078519 ACSUJJAUPRJRLZ-DEOSSOPVSA-N 450.560 4.239 0 40 JIAB CCn1c(CC(=O)Nc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)c(F)c1F 10141625 KUZCOIWUNAFEFN-UHFFFAOYSA-N 477.512 4.244 0 40 JIAB COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1 10303021 FDQIVZKYFJTWEA-UHFFFAOYSA-N 461.342 4.181 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)N2c3ccccc3C[C@@H]2C)c2cc(C)cc(C)c2)cc1OC 10449808 FEFFITUAEDXRDB-FQEVSTJZSA-N 494.613 4.494 0 40 JIAB CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCC3(c4ccccc4)CCC3)c2)S1 11177190 GFAHSHQKNAWIRG-JOCHJYFZSA-N 492.645 4.207 0 40 JIAB Cc1cnc(C(=O)OCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cn1 11480930 GPLIYPSOEUKMGK-UHFFFAOYSA-N 455.518 4.358 0 40 JIAB CCOC(=O)c1c(NC(=O)CN(c2ccncc2)S(=O)(=O)c2ccccc2)sc(CC)c1C 11887476 GMZZNIYFBBUUDC-UHFFFAOYSA-N 487.603 4.025 0 40 JIAB CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2cc(C)cc(C)c2s1 12140900 ZIOVHVUVXTUTOQ-UHFFFAOYSA-N 488.679 4.152 0 40 JIAB CCC(C)(C)NC(=O)[C@H](c1ccco1)N(C(=O)CNC(=O)c1cccs1)c1ccccc1C 12484051 LUGGYTBYZZTYCN-QFIPXVFZSA-N 467.591 4.459 0 40 JIAB COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2C(F)(F)F)cc1 12630497 BYHLUSIPQRHPRF-UHFFFAOYSA-N 478.492 4.487 0 40 JIAB COc1ccc(-c2csc(NC(=O)CCc3c(C)nc(SC)[nH]c3=O)n2)cc1Cl 12809981 CGPPTEAZXPJWCK-UHFFFAOYSA-N 450.973 4.157 0 40 JIAB Cc1cc(C)cc(NC(=O)[C@@H](c2ccccc2)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 13060978 ZJVDXPWBWFQPFQ-RUZDIDTESA-N 481.593 4.129 0 40 JIAB CCc1c(C)nc2ncnn2c1N1CCC(C(=O)NC(c2ccccc2)c2ccccc2)CC1 13085947 RXYVPFTVNVSWPH-UHFFFAOYSA-N 454.578 4.117 0 40 JIAB Cc1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1S(=O)(=O)c1ccccc1 13585945 JNRFHJYVDCOWEL-UHFFFAOYSA-N 458.483 4.162 0 40 JIAB O=C(Cc1csc(SCC(=O)c2ccc3c(c2)OCO3)n1)NCc1ccccc1Cl 13654640 HVUUEYZGMHEEOC-UHFFFAOYSA-N 460.964 4.359 0 40 JIAB COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3c(Cl)cccc3Cl)C2)c(OC)c1 13679423 XBXISFIQSJXPJU-AWEZNQCLSA-N 487.405 4.191 0 40 JIAB C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)C1=O 14141542 JOOCGZHFEGAGKU-VWLOTQADSA-N 478.549 4.234 0 40 JIAB COc1cccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)c1OC 15910822 OLIXAMQIVGARHJ-KRWDZBQOSA-N 451.470 4.154 0 40 JIAB CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCCCCO)CC(=O)N32)cc1 16043172 OTCMIULFPSDPRU-IGKIAQTJSA-N 459.590 4.139 0 40 JIAB biogenic CCc1nnc2sc(-c3ccc(NC(=O)COc4ccc(Br)cc4)cc3)nn12 16162677 GZBJBMZSRUKQGM-UHFFFAOYSA-N 458.341 4.195 0 40 JIAB COc1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1Br 16226601 NOLCWRIIJCNKRY-UHFFFAOYSA-N 474.174 4.356 0 40 JIAB COc1cc(OC)cc(C(=O)Nc2cc(C)nn2-c2ncnc3c2cnn3-c2cccc(C)c2C)c1 17135747 OBZXEQHKLDKVFV-UHFFFAOYSA-N 483.532 4.196 0 40 JIAB C[C@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)OCC(=O)c4ccc(Br)cc4)c3)C(=O)[C@@H]2C1 18247272 VIJKHAXQSPYMBB-PNHOKKKMSA-N 484.346 4.414 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccccc2F)cc1C(=O)O[C@@H](C(=O)NC1CC1)c1ccccc1 19356770 JOJYSCQAMZGRBZ-HSZRJFAPSA-N 482.533 4.112 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 20006983 KSAZKPYSJCEUKM-HXUWFJFHSA-N 458.967 4.185 0 40 JIAB CCCCNS(=O)(=O)c1ccc(OCC(=O)N[C@@H](C)c2ccc(Cl)cc2)c(Cl)c1 20023369 FTIZNNVMGVQFIK-AWEZNQCLSA-N 459.395 4.328 0 40 JIAB COc1cccc(N2CCN(c3nc(C)c4c(n3)C[C@@H](c3ccc(OC)cc3OC)CC4=O)CC2)c1 20101902 WKBCCMLTWVAUQF-LJQANCHMSA-N 488.588 4.050 0 40 JIAB COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Cl 20153404 LDKFTHPWTJIFGP-UHFFFAOYSA-N 457.733 4.245 0 40 JIAB COc1ccc(CCn2c(C)cc(C(=O)COC(=O)COc3ccc(C(C)=O)cc3)c2C)cc1OC 21375168 NQVHLPIOKDBHQN-UHFFFAOYSA-N 493.556 4.372 0 40 JIAB Cc1ccc2c(c1)C(=O)N(CCCC(=O)O[C@H](C)C(=O)N(c1nccs1)C1CCCCC1)C2=O 21488640 MTYMMWZLLGXLHR-QGZVFWFLSA-N 483.590 4.125 0 40 JIAB Cc1ccc(-c2cc(C(=O)N(Cc3cccc(Cl)c3)[C@@H]3CCS(=O)(=O)C3)no2)cc1C 21786366 SAMFKAIOZIJBHG-HXUWFJFHSA-N 458.967 4.441 0 40 JIAB CCOC(=O)c1nc(N(CCc2ccccc2)C(=O)c2nn(CC)c(=O)c3ccccc23)sc1C 21825895 JRUQDRBUJQYXSK-UHFFFAOYSA-N 490.585 4.248 0 40 JIAB C[C@@H](OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(=O)N1CCCc2ccccc21 22504454 ICYJRXBCVMYXNQ-LJQANCHMSA-N 452.514 4.459 0 40 JIAB COc1ccc(/C=C(/C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c2ccccc2)cc1 22527617 MHNCPDSEAJLEAN-HKOYGPOVSA-N 486.553 4.465 0 40 JIAB CCOc1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)c4ccccc4C(=O)O)cc3)C2=O)cc1 22748593 WIQFQLURZJSFLS-JOCHJYFZSA-N 490.537 4.460 0 40 JIAB O=C(NC1CCCCCC1)C1(c2ccccc2)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 23109810 GPMMRJGRGDERMJ-UHFFFAOYSA-N 498.645 4.019 0 40 JIAB Cc1ccc(N(Cc2ccccc2)C(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1 25046199 QQNANFCEQGPNFZ-UHFFFAOYSA-N 467.591 4.234 0 40 JIAB CCc1ccc(O)c(-c2cc(C(=O)Nc3sc4c(c3C(=O)NC[C@H]3CCCO3)CCC4)[nH]n2)c1 27663705 LWWXAFYCZCFLLF-OAHLLOKOSA-N 480.590 4.056 0 40 JIAB O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccc(Cn2cc(Br)cn2)o1 28226398 QNJCLKPXSBCXSZ-UHFFFAOYSA-N 460.719 4.437 0 40 JIAB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2Cl)cc1 30856207 FEUGSOYGRFAHJC-UHFFFAOYSA-N 458.923 4.473 0 40 JIAB O=C(CSc1nncn1-c1ccccc1F)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2 32574773 BYKLWVGBHIYFID-GOSISDBHSA-N 454.527 4.024 0 40 JIAB O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1 32679049 JZOFUBZXLUUXSL-UHFFFAOYSA-N 470.598 4.296 0 40 JIAB Cc1cc(C)c2c(C)nn(-c3ccc(NC(=O)CCc4nc5ccccc5c(=O)[nH]4)cc3)c2n1 32925584 JKXNABNXXQZYDR-UHFFFAOYSA-N 452.518 4.154 0 40 JIAB CCC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 33937308 RDPUMDNEYJVAKA-ISKFKSNPSA-N 464.614 4.288 0 40 JIAB COc1ccc(CC(=O)N[C@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 34889894 QQFMEOHXQIKKJO-QGZVFWFLSA-N 489.601 4.128 0 40 JIAB COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccccc2)cc(OC)c1OC 37242767 UCEGJTAQUBKYER-ZOSUSCCZSA-N 454.567 4.019 0 40 JIAB biogenic COc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC)C1=C(N=2)c2ccccc2CC1 40033032 PLKQITGFTMUXAM-CMISJSSVSA-N 480.589 4.336 0 40 JIAB O=C(NCc1cccnc1N1CCOCC1)c1ccccc1Sc1ccc(Br)cn1 40149109 GJEKYYYDUVLGCT-UHFFFAOYSA-N 485.407 4.157 0 40 JIAB C[C@H](NCC(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccc(Br)cc1 57383548 FSEGYYKYWNXTQE-HNNXBMFYSA-N 456.340 4.261 0 40 JIAB C[C@H](C(=O)N1CCc2[nH]c3ccccc3c2C1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 61878114 YBVADDWGTRKBMK-QGZVFWFLSA-N 456.512 4.282 0 40 JIAB CC(=O)Nc1c(C)cccc1-c1nnc(SCC(=O)Nc2ccccc2Br)nc1O 64774843 JDOUVWRIFPWLPG-UHFFFAOYSA-N 488.367 4.004 0 40 JIAB COc1ccc(CCNC(=O)CSc2nc3ccsc3c(=O)n2-c2ccccc2C)cc1OC 67209020 FUCZVFCXVMPJEX-UHFFFAOYSA-N 495.626 4.224 0 40 JIAB Cc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c2C)c(Br)c1 67322256 CWJYSPBIEHZKGP-UHFFFAOYSA-N 456.344 4.165 0 40 JIAB C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 108834338 QTDMETSYTYSLJN-SOLBZPMBSA-N 465.641 4.035 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CSCc1ccc(OC)cc1 222495515 TYSNXFXEERSHSP-VWLOTQADSA-N 480.605 4.454 0 40 JIAB COc1cccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)c1 222822922 FDLSANDHWVVYQW-UHFFFAOYSA-N 486.977 4.142 0 40 JIAB CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2c3ccc(Br)cc3C[C@H]2C)cc1 222844633 PEVVBKGJEJBAIM-MRXNPFEDSA-N 479.440 4.294 0 40 JIAB COc1ccc(CCNC(=O)[C@@H](C)N(Cc2ccc(OC)cc2)C(=O)CCc2ccccc2)cc1 222993181 NEJGMBWHCQQFAN-JOCHJYFZSA-N 474.601 4.413 0 40 JIAB CC[C@@H](C(=O)NC)N(Cc1ccccc1Cl)C(=O)COc1ccc(Br)c(C)c1 223137724 ZRXXTOQQGUSOQB-IBGZPJMESA-N 467.791 4.343 0 40 JIAB COc1ccc(OCCNC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccc(C)cc2)cc1 223551376 YFHDVXAEDGENCO-UHFFFAOYSA-N 482.602 4.011 0 40 JIAB COC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1cccc(C(F)(F)F)c1 223696979 CGGVRXUFNUUDPH-SFTDATJTSA-N 474.508 4.427 0 40 JIAB CCCCNC(=O)[C@@H](CC)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 223985259 FQMUURLJMBNFEI-HSZRJFAPSA-N 468.594 4.123 0 40 JIAB CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1cc(C)c(Br)c(C)c1 224037653 ZPBLAJFSGVVUBA-KRWDZBQOSA-N 477.399 4.007 0 40 JIAB CC[C@@H](C(=O)NC1CCCC1)N(Cc1cccc(OC)c1)C(=O)CCc1ccc2c(c1)OCCO2 224562579 PPFSODBJJURFKD-DEOSSOPVSA-N 480.605 4.265 0 40 JIAB CC(=O)c1cccc(N(Cc2ccc(C(=O)NCCOc3ccc(C)c(C)c3)cc2)S(C)(=O)=O)c1 224853126 GVSHIJRPVKOSNL-UHFFFAOYSA-N 494.613 4.281 0 40 JIAB O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1 225584544 WHZXQVBKDDOCNE-JWQCQUIFSA-N 486.576 4.408 0 40 JIAB COc1ccccc1[C@H]1CN(C(=O)c2cccc(OCc3ccc(F)cc3)c2)CCN1C(C)=O 257232329 GKKNRHLOMUDGPK-RUZDIDTESA-N 462.521 4.459 0 40 JIAB CC(C)C(=O)N1CCC[C@H]2[C@@H]1C[C@@](C)(Cc1ccc(F)cc1)N2C(=O)Cc1ccc(O)cc1 257259436 KYIRIZJHYVCHAF-NLJOTIRTSA-N 452.570 4.323 0 40 JIAB Cc1ccc(C2(C(=O)N3CCC[C@@H](N(C)C(=O)Cc4ccccc4F)CC3)CCOCC2)cc1 257267606 MIAMROBFLNDMSZ-XMMPIXPASA-N 466.597 4.265 0 40 JIAB C[C@H](OS(=O)(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349143 LSQGWMYMIHQKSA-PPIROARLSA-N 480.645 4.041 0 40 JIAB C[C@H]1CCCN(c2cc(N3CCC[C@@H](C)C3)nc(NC(=S)NCc3ccc4c(c3)OCO4)n2)C1 260723287 XOWLBWQBLSCYSV-HDICACEKSA-N 482.654 4.165 0 40 JIAB COc1cccc(N(CC(=O)N2c3ccccc3C[C@H]2C)S(=O)(=O)c2cc(C)ccc2OC)c1 260749126 SWMYTKJLSJQZQB-LJQANCHMSA-N 480.586 4.185 0 40 JIAB COc1cc(C)c([C@H](C)NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)cc1C(C)C 260917269 CWUFMTTYHPFTAY-IRXDYDNUSA-N 450.576 4.298 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(C)CC3)c(Cl)c2)cc1 408635522 CWGJVZFXEUPLLM-UHFFFAOYSA-N 466.987 4.177 0 40 JIAB CCc1cc(Br)ccc1NC(=O)COC(=O)[C@H]1CC(=O)N(c2c(C)cccc2C)C1 408670425 PXIRWLYEWKDTOG-KRWDZBQOSA-N 473.367 4.163 0 40 JIAB COc1ccc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)cc1C(=O)N1CCC(C)CC1 408702396 FIUIEIGKDBZVRE-UHFFFAOYSA-N 470.635 4.211 0 40 JIAB O=C(COC(=O)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1)Nc1cc(Cl)cc(Cl)c1 409124295 AUDPPUJMVNLDEY-NSHDSACASA-N 486.149 4.291 0 40 JIAB Cc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc4ccccc4c3)n2C)cc1 409127400 JIGGVIGEDCKUPL-KRWDZBQOSA-N 459.575 4.499 0 40 JIAB COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/C=C/c3ccccc3)C2=O)ccc1Cl 409154324 NOCOZEDMKWKPBW-HYZSBJHASA-N 456.907 4.358 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)c(Br)c3)C2=O)cc1 409155506 IXIXCLFBLZASJC-CXUHLZMHSA-N 465.300 4.272 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2C)cc1 409356259 FYMAQQFXGFQZBZ-UHFFFAOYSA-N 464.378 4.091 0 40 JIAB COc1ccc(CN2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1 514289997 QSZSKIFHVVJUPR-SONWIMMPSA-N 454.567 4.392 0 40 JIAB biogenic,in-vitro O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)N[C@@H]1CCCc2c1[nH]c1ccccc21 524729099 CMRKLZDJPWVJIW-YIXXDRMTSA-N 476.536 4.477 0 40 JIAB biogenic Cc1cc(OCC2(O)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)cc(C)c1Cl 585281782 RLJVFGKIEITGAM-UHFFFAOYSA-N 489.056 4.074 0 40 JIAB CCCCN1CCOc2ccccc2CCCC[C@@]2(CN(C(=O)c3cncc(C)c3)CCO2)C1=O 643555599 CDLPJNMFYXPFSQ-MUUNZHRXSA-N 479.621 4.035 0 40 JIAB CN1CCCCN(S(=O)(=O)c2ccc(F)cc2F)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O 643562413 SIDCIBATKPPDFP-IRLDBZIGSA-N 478.561 4.212 0 40 JIAB CCC(=O)N1CC[C@H]2CCC[C@@H](CN(CCC(C)(C)C)Cc3ccccc31)N2C(=O)COC 643580243 RSUIOROMRUEJIQ-PKTZIBPZSA-N 457.659 4.468 0 40 JIAB CO[C@@H]1CCCN2C(=O)c3cccc(c3)OCCN(Cc3ccc(Cl)nc3)CCCC[C@H]12 2037980879 LEYZNSMUDMNBME-DHIUTWEWSA-N 458.002 4.420 0 40 JIAB CCOC(=O)[C@H](C)Oc1cc(O[C@@H](C)C(=O)OCC)c2c(=O)cc(-c3ccccc3)oc2c1 829483 CSPOYJOHOGVMGD-HOTGVXAUSA-N 454.475 4.121 0 40 JIAB biogenic Cc1ccc2cc(CN(C3CCCC3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1C 924976 LELUMIXCPMAFGN-UHFFFAOYSA-N 468.604 4.283 0 40 JIAB O=C(NCc1ccco1)[C@H](c1cccs1)N(C(=O)[C@H]1COc2ccccc2O1)c1cccc(O)c1 1351778 ABASPDXXGVZLIQ-VWNXMTODSA-N 490.537 4.277 0 40 JIAB CCOC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc(C(=O)Nc2ccccc2)c1C 1464696 IIZZMISFZVMZSU-GOSISDBHSA-N 466.515 4.264 0 40 JIAB CCCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(C)cc(=O)n23)cc1 1907053 XKBWHFXUVFCBAX-UHFFFAOYSA-N 490.541 4.136 0 40 JIAB CCCCCCNC(=O)c1c(N)n(-c2cc(OC)c(OC)c(OC)c2)c2nc3ccccc3nc12 2363568 WCCMYELXWJPQKC-UHFFFAOYSA-N 477.565 4.492 0 40 JIAB COc1ccc(-n2c(SCC(=O)Nc3cc(C)on3)nc3ccccc3c2=O)cc1Cl 2619992 GYOWWIOGHVVGOD-UHFFFAOYSA-N 456.911 4.075 0 40 JIAB CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CN1C(=O)NC2(CCC(CC)CC2)C1=O 2621079 VJRHMQMILWMZFI-UHFFFAOYSA-N 483.590 4.421 0 40 JIAB O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(F)cc1)NCc1ccccc1 2720874 GETKKRNUKFYERQ-UHFFFAOYSA-N 458.518 4.415 0 40 JIAB COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 3071210 ZIOIZKBNJBSFQR-KOSHJBKYSA-N 471.509 4.128 0 40 JIAB biogenic Cc1cc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)n(-c2cc(C(F)(F)F)ccc2Cl)n1 3209972 FCGZLAHLYRLJQZ-UHFFFAOYSA-N 486.903 4.356 0 40 JIAB O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)ccc1Cl)N1CCN(c2ccccc2F)CC1 3215273 CQDXPQDSQZFWBU-UHFFFAOYSA-N 491.947 4.381 0 40 JIAB O=S(=O)(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1C(F)(F)F 3326474 LGUDLRHZGBUUQE-UHFFFAOYSA-N 462.515 4.071 0 40 JIAB Cc1ccc([C@@H](C(=O)Nc2ccc3c(c2)OCO3)N(C)C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 3614910 OKMSBOCQWSNGAC-JHVZDVHPSA-N 472.497 4.304 0 40 JIAB Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)NC1CCN(Cc2ccccc2)CC1 6146615 MXXNAZFQNHJOMJ-UHFFFAOYSA-N 481.593 4.329 0 40 JIAB O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)N2CCCC2)cc1 6150615 VRTMCRFTBDSAOW-DEOSSOPVSA-N 474.586 4.061 0 40 JIAB Cc1cccc(C)c1OC[C@@H](O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1 8431543 UYKSSYHDCAPTGG-QHCPKHFHSA-N 472.585 4.205 0 40 JIAB COc1ccc(CCN2C(=O)c3n[nH]c(-c4ccccc4O)c3[C@H]2c2ccc(O)c(OC)c2)cc1 8574722 PLLKZRGECAZNHK-AREMUKBSSA-N 471.513 4.293 0 40 JIAB C[C@H](NC(=O)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O)C12CC3CC(CC(C3)C1)C2 8687239 DTUJTTBFHXXPDI-XNHVATCASA-N 499.655 4.484 0 40 JIAB aggregator CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C 8880910 NEHFESNMDBLJOJ-NRFANRHFSA-N 450.608 4.188 0 40 JIAB CSc1nc(N2CCCC2)c2cnn(CCNC(=O)c3ccc(-c4ccccc4)cc3)c2n1 8946667 SFZCDXOLQSXTQR-UHFFFAOYSA-N 458.591 4.245 0 40 JIAB CCc1ccccc1NC(=O)[C@H]1Sc2nnc(C)n2N[C@@H]1c1ccc(OC)c(Br)c1 9236335 ICBKVLXTUMPFNZ-MOPGFXCFSA-N 488.411 4.318 0 40 JIAB CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 9263386 YBNAAIFEBPTHFP-NWDGAFQWSA-N 465.004 4.018 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(NC(C)=O)cc2)cc1NC(=O)c1cccc(Cl)c1 9288438 IKYCVNVSQSXEHW-UHFFFAOYSA-N 473.938 4.360 0 40 JIAB Cc1csc(NC(=O)[C@H](C)Sc2nnc(CC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)n1 9302585 DFXVYPSBWWLIOU-JTQLQIEISA-N 485.422 4.187 0 40 JIAB COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)NCCC2=CCCCC2)c1OC 9335840 GDWYTZHFHOFPJK-UHFFFAOYSA-N 462.543 4.264 0 40 JIAB COc1cc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)ccc1OCc1ccccc1 9410038 HQXUXTUUGBWZGT-HXUWFJFHSA-N 453.498 4.499 0 40 JIAB C[C@@H]1CCC[C@H](NC(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cn2)[C@@H]1C 9470740 RONZWOOUYHPYMP-HLIPFELVSA-N 453.674 4.068 0 40 JIAB COc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC(C)C)cc(OC)c1C 9507213 ROKCZFROJXBUFS-UHFFFAOYSA-N 476.595 4.226 0 40 JIAB CN(C)C(=O)Oc1ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc2c1 9517221 HXNYECZPCQZVRA-UHFFFAOYSA-N 456.248 4.389 0 40 JIAB biogenic COc1cc(C(=O)Nc2c(-c3ccc4c(c3)OCO4)c(=O)c3ccccc3n2C)cc(OC)c1OC 9580796 VANVCDGZHFQILI-UHFFFAOYSA-N 488.496 4.212 0 40 JIAB CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 9671371 KOZHNKMABLBAFB-OAHLLOKOSA-N 490.940 4.192 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(Oc2ccc(Br)cc2)c(NC(=O)[C@H]2CCCO2)c1 9671799 QJYGBYKHRQTXSK-HXUWFJFHSA-N 497.411 4.389 0 40 JIAB Cn1ccnc1SCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc1 9731701 NKHGZPHJMTWPOM-UHFFFAOYSA-N 464.547 4.445 0 40 JIAB CC[C@@H]1CCCCN1C(=O)CN1C(=O)N(c2c(C)cccc2C)S(=O)(=O)c2ccccc21 10273807 ROTGKQZAGMKWRE-LJQANCHMSA-N 455.580 4.230 0 40 JIAB O=C(CSc1nnc(NC(=O)c2ccc3ccccc3c2)s1)Nc1ccc2c(c1)OCCO2 12080608 FWCKPDDZIXTZKY-UHFFFAOYSA-N 478.555 4.446 0 40 JIAB COc1ccc(-c2n[nH]c(S[C@H](CC(=O)NC[C@H]3CCCO3)c3ccc(OC)cc3)n2)cc1 12176633 JIRXCQHFECQSAH-NHCUHLMSSA-N 468.579 4.008 0 40 JIAB O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)c1ccccc1I 12375378 FEPWYJREQDXENH-UHFFFAOYSA-N 496.301 4.483 0 40 JIAB CCOC(=O)c1ccc(NC(=O)N2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1 12499933 GCNMIVBHZCTRHH-UHFFFAOYSA-N 453.583 4.192 0 40 JIAB C[C@@H]1CN(S(=O)(=O)c2cccc(C(=O)N3Cc4ccccc4[C@@H](c4ccccc4)C3)c2)C[C@@H](C)O1 12742037 GQZPSTNGQPJHEQ-LGVUCKNBSA-N 490.625 4.272 0 40 JIAB COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(Br)c1 12744516 NZGITRQLQDYCSQ-LJQANCHMSA-N 475.364 4.103 0 40 JIAB CCCN(Cc1nnc(-c2cccs2)o1)C(=O)CSc1nnc(-c2ccc(C)cc2)[nH]1 12750566 WWYMDCORCYRSDA-UHFFFAOYSA-N 454.581 4.423 0 40 JIAB COc1ccccc1NC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)Nc3ccccc3F)cc21 12875518 KCGRTHUUDDAQOB-UHFFFAOYSA-N 477.492 4.229 0 40 JIAB O=c1c2c(-c3ccccc3)csc2ncn1C[C@@H](O)COc1ccc(Br)cc1 12921519 OWWMUAXGGFRYJY-MRXNPFEDSA-N 457.349 4.327 0 40 JIAB COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)CC1 13039404 KSVVXBVHDOMQOQ-UHFFFAOYSA-N 479.602 4.075 0 40 JIAB C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(Br)cc3Cl)c2)C[C@@H](C)O1 13147746 MLXYTGNKLMFSAW-BETUJISGSA-N 487.803 4.153 0 40 JIAB Fc1ccc(Cn2nnnc2[C@H](c2ccc(F)cc2)N2CCN(c3ccc(F)cc3)CC2)cc1 13504773 KDAIHZQBUZKVCU-DEOSSOPVSA-N 464.495 4.050 0 40 JIAB CCCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1cccc(OC)c1 13506491 VIVSAEBHMZLLCP-DEOSSOPVSA-N 485.650 4.305 0 40 JIAB O=C(NCC(=O)N(c1ccc(F)cc1)[C@H](C(=O)NC1CCCCC1)c1cccs1)c1ccco1 13507687 RHTHCSJFJCBFHC-QHCPKHFHSA-N 483.565 4.433 0 40 JIAB Cc1cccc(N(CC(=O)NCCSCc2ccccc2F)S(=O)(=O)c2ccccc2)c1 13648523 WIFOGGYLNKOTDV-UHFFFAOYSA-N 472.607 4.379 0 40 JIAB CC[C@@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N(c1ccc(C)c(C)c1)S(C)(=O)=O 13716813 YLCVWHTZALWMJL-QFIPXVFZSA-N 497.583 4.216 0 40 JIAB COc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3Cl)n2C)cc1 13844290 BRAPBWOOASCTGW-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C 13955869 MCEOFVWJYSCFFG-RHSMWYFYSA-N 483.560 4.285 0 40 JIAB Cc1ccc(-c2noc([C@@H](C)N3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)n2)cc1F 14246883 LBKVVQNIRZNGMP-OAHLLOKOSA-N 498.502 4.270 0 40 JIAB Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nn12 14269311 NLCLICYLCIBJGD-IZZDOVSWSA-N 468.995 4.019 0 40 JIAB CC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)nc1-c1ccccc1 14658014 IXYFMCSNFNTJCE-IYBDPMFKSA-N 499.614 4.063 0 40 JIAB O=C1N[C@](Cc2ccccc2)(c2ccccc2)C(=O)N1C[C@H](O)COc1cccc2ccccc12 15238317 QYDXQXUKOSBYIL-PWUYWRBVSA-N 466.537 4.270 0 40 JIAB COc1ccc(C(=O)[C@@H]2[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 15998816 IJNJJXJJBDJGHF-QUMGSSFMSA-N 498.510 4.241 0 40 JIAB O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(Br)cc2)N1C[C@@H]1CCCO1 16750279 VXAVVLHLRQLQOT-YCRPNKLZSA-N 454.324 4.269 0 40 JIAB COc1ccccc1N1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2)CC1=O 16902658 HVXKQOFRFGUVEJ-LEWJYISDSA-N 471.557 4.314 0 40 JIAB O=C1c2ccccc2S(=O)(=O)c2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)ccc21 18215569 GYAVWSNKNQEQNS-UHFFFAOYSA-N 496.588 4.175 0 40 JIAB C[C@@H](Sc1ncc(-c2ccccc2)n1C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1 18599758 URRPKXDNOURZCG-CQSZACIVSA-N 479.027 4.110 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(F)cc2)cc1 20008207 AJXVJUHIWCVOMJ-XMMPIXPASA-N 498.576 4.311 0 40 JIAB O=C(COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N[C@@H]1CCCc2ccccc21 20020763 KVZGJVXNUYZGOU-XMMPIXPASA-N 462.571 4.011 0 40 JIAB CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(CN2CCCc3ccccc32)cc1 20108479 QYEGZWGNXHGJJU-UHFFFAOYSA-N 475.614 4.093 0 40 JIAB Cc1ccc(-c2noc(-c3cn(CC(=O)NCc4ccccc4)c4nc(C)ccc4c3=O)n2)cc1 21655317 TZPXYFVFOWBCLN-UHFFFAOYSA-N 465.513 4.047 0 40 JIAB CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(OCC(=O)Nc2cccc(F)c2)cc1 22233068 UJNRKOACACHHBD-UHFFFAOYSA-N 462.930 4.463 0 40 JIAB CCN(c1cc(OC)c(OC)cc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O 22252013 CSLWEEGVBIHZSN-UHFFFAOYSA-N 480.892 4.414 0 40 JIAB CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1CC)S(=O)(=O)c1ccccc1 22274084 FFTMATPGXHESCV-UHFFFAOYSA-N 466.559 4.260 0 40 JIAB O=c1[nH]c(CN[C@H](CN2CCOCC2)c2ccccc2)nc2scc(-c3ccccc3Cl)c12 22810672 GTMQQKKFHFBMJB-OAQYLSRUSA-N 481.021 4.468 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3CC=CC[C@@H]3c3nc4ccccc4s3)CC2)c(C)c1 25056413 XEDHYXOJJKIVIZ-SFTDATJTSA-N 495.670 4.496 0 40 JIAB CCOc1cc2c(cc1CNC(=O)CCc1c(C)c3ccc(OC)cc3oc1=O)O[C@H](C)C2 27136072 GRNNWYKONNAVSY-OAHLLOKOSA-N 451.519 4.081 0 40 JIAB COc1cc(OC)cc(C(=O)N[C@H](C(=O)NCCc2ccc(-c3csc(C)n3)cc2)C(C)C)c1 32810841 CNTGKAAGNFHONM-DEOSSOPVSA-N 481.618 4.249 0 40 JIAB Cc1ccc([C@@H](C(=O)NCc2ccc(F)cc2)N(C(=O)[C@@H]2CSC(=O)C2)c2ccccc2)o1 35311351 AQMNPFLKJDVPIS-MBSDFSHPSA-N 466.534 4.398 0 40 JIAB Cc1ccc(-c2noc(-c3ccccc3OCC(=O)N3CCN(c4ccccc4)CC3)n2)cc1 35528345 IYCGBIUGFAYOMJ-UHFFFAOYSA-N 454.530 4.440 0 40 JIAB Cc1cc(CN2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)CC2)no1 36396350 MQXNZJHIBPWLRN-UHFFFAOYSA-N 455.971 4.303 0 40 JIAB COc1cc2c(cc1OC)[C@@H](c1cccs1)N(CC(=O)N1CCN(c3ccccc3)CC1)CC2 36447658 IHJHHNOFAQUKMH-MHZLTWQESA-N 477.630 4.062 0 40 JIAB Cc1ccc(N(CC(=O)NCc2ccc(CN3CCCC3)cc2)S(=O)(=O)c2ccccc2)cc1C 44857234 ZSHCUBKJUOPZSV-UHFFFAOYSA-N 491.657 4.411 0 40 JIAB C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1)C12CC3CC(CC(C3)C1)C2 46555027 SEEZOVBUMUSTQI-CZVHJPAMSA-N 481.058 4.132 0 40 JIAB COc1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1S(=O)(=O)N1CCCC[C@H]1C 52495447 UFQYXGHUULDULN-UYAOXDASSA-N 496.633 4.154 0 40 JIAB Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(-c2ccc(F)cc2C)c(=O)c2sccc21 57493431 TVYNXOIALNBEDM-UHFFFAOYSA-N 457.914 4.262 0 40 JIAB CCOc1ccccc1-c1noc(CN(Cc2ccc3c(c2)CCO3)C2CCN(C(C)=O)CC2)n1 58162749 IWQVGOZNSVIENZ-UHFFFAOYSA-N 476.577 4.083 0 40 JIAB Cc1ccc2c(c1)N(S(C)(=O)=O)CC[C@H](C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)O2 64988597 XCIWVYLRDRBNDL-QGZVFWFLSA-N 462.877 4.223 0 40 JIAB COc1ccc(Sc2nc(=O)n3c(c2Br)-c2cc(OC)c(OC)cc2CC3)cc1 66088707 DKZWVVUACSPLGR-UHFFFAOYSA-N 475.364 4.406 0 40 JIAB CCN(C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccco1)OCO3)c1cccc(C)c1 67219476 BIDIWJQFELXXFN-UHFFFAOYSA-N 477.542 4.220 0 40 JIAB CCCN(C(=O)COc1cccc2c1OC(C)(C)C2)C1CCN(C(=O)c2ccccc2)CC1 78726049 QXNZLAPJWJLAJG-UHFFFAOYSA-N 450.579 4.322 0 40 JIAB COc1cccc([C@H]2CC(c3cccc(Br)c3)=NN2C(=O)CCC(=O)O)c1OC 85344986 LEQSNLKZXPTQGA-QGZVFWFLSA-N 461.312 4.009 0 40 JIAB COc1ccc(CCN2C[C@@H](C(=O)Nc3nc(-c4ccc(C)cc4)cs3)CC2=O)cc1OC 89641130 HGRCDWSJUCOZRG-IBGZPJMESA-N 465.575 4.165 0 40 JIAB O=C1[C@H]2[C@@H]3c4ccccc4[C@@H]([C@@H]2C(=O)N1c1ccc(OCc2ccccc2)cc1)[n+]1ccccc13 100135423 MRGLZHLNBDYVNT-GCFVYEKYSA-N 459.525 4.407 0 40 JIAB in-vitro CC[C@@H](OC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c1)C(=O)c1ccccc1 100351804 IRDFYHRHEDFVMV-OOJBBXMBSA-N 455.510 4.062 0 40 JIAB C/C(CC(=O)Nc1cccc(Cl)c1)=N\NC(=O)COc1ccc(Br)c(C)c1 108939404 BPGRILCGSZMTNK-YDZHTSKRSA-N 452.736 4.311 0 40 JIAB CC(C)CNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 165777904 VKKYGFFJIDHLOU-OAHLLOKOSA-N 478.376 4.136 0 40 JIAB COc1ccc(N(C)C(=O)COc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2Cl)cc1 222822740 WIXADFGEOXLFDD-UHFFFAOYSA-N 486.977 4.142 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1CCC(=O)N1CCC(Cc2ccccc2)CC1 222939223 XAAGLNRKKYWBGS-UHFFFAOYSA-N 484.662 4.284 0 40 JIAB CS(=O)(=O)N(CC(=O)NCCOc1ccccc1Cl)c1cc(Cl)c(Cl)cc1Cl 223870459 KBYFBMWCJPBKEF-UHFFFAOYSA-N 486.204 4.261 0 40 JIAB Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCOc3cc(C)ccc3C)cc2)cc1 223997571 OQHNIPZHEWCMIL-UHFFFAOYSA-N 452.576 4.246 0 40 JIAB Cc1cccc(OCC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)c1 224119665 IUYKWQUNTGSZTI-QGZVFWFLSA-N 461.400 4.468 0 40 JIAB C[C@H](C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(F)cc1 224120180 JGRACGICYXYPHE-OAHLLOKOSA-N 465.363 4.299 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCOc2ccc(C)c(Cl)c2)S(C)(=O)=O)c1 224178316 CQMFMVLQDNRBTA-UHFFFAOYSA-N 453.004 4.007 0 40 JIAB Cc1ccccc1OCCNC(=O)c1ccc(CN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 224672555 NIYUTXFXTBGHBE-UHFFFAOYSA-N 472.994 4.423 0 40 JIAB COc1cccc(NC(=O)c2ccc(OC)c(CN(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 224781048 AWECORNVAHONCX-UHFFFAOYSA-N 454.548 4.085 0 40 JIAB COc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCc3ccccc3C2)cc1 225051513 GIUYAWQUMAUUFK-BWAHOGKJSA-N 475.614 4.092 0 40 JIAB CCCNC(=O)[C@@H](CC)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2cccc3cccc1c23 225268029 SGIVZOANCHVJLP-JOCHJYFZSA-N 461.537 4.273 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O 225578182 CFZVOKHARCDEKF-GBXCKJPGSA-N 477.605 4.093 0 40 JIAB COCCn1c(C)cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2cccc(C)c2)c1C 225646171 IMNCCCDVYLXCPP-CLJLJLNGSA-N 491.661 4.456 0 40 JIAB CN(CC(=O)NCCCNc1ccnc2cc(Cl)ccc12)S(=O)(=O)c1ccc2ccccc2c1 226043543 BUVNMMGHMIRVEI-UHFFFAOYSA-N 497.020 4.280 0 40 JIAB COc1cc(-c2nnc(N)o2)cc(Br)c1OCc1cccc(Br)c1 226325771 RMUNNYHVPAVJLN-UHFFFAOYSA-N 455.106 4.431 0 40 JIAB COc1ccccc1-c1nc2sc(=Cc3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)n2n1 254310572 SPUJPAMZTOIAGW-UHFFFAOYSA-N 477.549 4.227 0 40 JIAB COc1ccc([C@@H]2CCCN2c2ncc(C(=O)O)c(COc3ccc(F)cc3)n2)c(OC)c1 257244265 IKPPZAUKOBMKRL-NRFANRHFSA-N 453.470 4.252 0 40 JIAB Cc1ccc(NC(=O)c2cccc([C@H]3CCCN3C(=O)c3ccc(Cn4cccn4)cc3)n2)nc1 257324525 WPCKSQALZBZHTB-XMMPIXPASA-N 466.545 4.259 0 40 JIAB Cc1ccccc1CN(c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O 260832486 KCADPVZNHQECNL-LJQANCHMSA-N 480.586 4.223 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C)c3C)CC2)cc1Cl 408584139 MGAQWPJMHYWHAV-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB Cc1cc(NC(=O)COC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc(C)c1Br 408658217 QHVAMUJHGXAXSQ-SJLPKXTDSA-N 473.367 4.157 0 40 JIAB Cc1cc(Br)ccc1NC(=O)COC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1 408658555 LEJZKIHFXDCAHG-CQSZACIVSA-N 479.758 4.254 0 40 JIAB CCCC[C@H](C(=O)OCC(=O)Nc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 408669966 WNXZFCLUIDMKQL-GOSISDBHSA-N 463.317 4.330 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)c1 408906110 AORVRTIDIZJULQ-UHFFFAOYSA-N 476.938 4.176 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)cc1OC 409059421 NBSXUFANZZXIIR-XQJDIBTISA-O 499.374 4.027 0 40 JIAB COc1ccc(/C=[N+]2\NC(=O)[C@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)cc1 409074527 VAVVXCRGFVZCFF-VTPLCQIWSA-O 469.348 4.018 0 40 JIAB COc1cc(OC)c(C[C@H]2SC(=O)N(c3ccccc3OC)C2=O)cc1Br 409145304 NLYDCZUAXYJEFI-QGZVFWFLSA-N 452.326 4.286 0 40 JIAB COCCCNC(=O)Cn1cc(/C=C2\SC(=O)N(C(C)C)C2=O)c2cc(Br)ccc21 409146248 KHFYXPNYXSMSEJ-NVMNQCDNSA-N 494.411 4.001 0 40 JIAB C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc(Br)cc1F 409390645 KTGJQWHABAMGKR-QMMMGPOBSA-N 470.147 4.201 0 40 JIAB COC(=O)c1ccc(Cn2cc(/C=C3\NC(=O)N(Cc4ccccc4F)C3=O)c3ccccc32)o1 409393344 QJPRRTKGCNAGNX-MTJSOVHGSA-N 473.460 4.301 0 40 JIAB Cc1cc(Cl)ccc1OCC(=O)NC(=S)Nc1ccc(N2CCOCC2)c(Cl)c1 678427 ACEKHUPCYYSEHJ-UHFFFAOYSA-N 454.379 4.030 0 40 JIAB Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3C(F)(F)F)c(=O)[nH]c2c1 913900 DZNJFMOVXNXRJQ-GOSISDBHSA-N 480.508 4.225 0 40 JIAB CCOc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 950538 RGWMHHRWIYTJNR-UHFFFAOYSA-N 478.888 4.335 0 40 JIAB CC[C@H](c1nnnn1C(C)(C)CC)N(Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 1375233 WQFNPHBXWVTAOO-NZQKXSOJSA-N 466.630 4.409 0 40 JIAB C/C(NCc1ccccc1Br)=C1/C(=O)NC(=O)N(c2ccccc2C(F)(F)F)C1=O 1407468 DVLQTUFBNDKSAU-LFIBNONCSA-N 482.256 4.115 0 40 JIAB COc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1OC 2107397 HGVHQYPXXPPFJS-NEKDWFFYSA-N 481.552 4.070 0 40 JIAB biogenic Cc1ccc(S(=O)(=O)c2nc(-c3ccc(Br)cc3)oc2N2CCOCC2)cc1 3066732 VXRROEAVRKKBNC-UHFFFAOYSA-N 463.353 4.082 0 40 JIAB COc1ccc([C@H]2C[C@@H]3C[C@H](COC(=O)c4cc(OC)c(OC)c(OC)c4)CCN3C2)cc1 5220688 VEJCWCSDKURLNQ-QMMLZNLJSA-N 455.551 4.146 0 40 JIAB CC(C)CCNC(=O)[C@H](c1ccco1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C(C)C)cc1 6134596 ADPSSAYRNOIYLH-NRFANRHFSA-N 497.621 4.091 0 40 JIAB Cc1ccc(CNC(=O)CN2C(=O)[C@@]3(SCC(=O)N3c3cc(C)cc(C)c3)c3ccccc32)cc1 8595462 MJSGMMKFXOLNAN-NDEPHWFRSA-N 485.609 4.208 0 40 JIAB O=C(CNc1ccccc1Oc1ccccc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 8747350 BOBGTIHYEYKLOW-UHFFFAOYSA-N 451.548 4.314 0 40 JIAB COc1cc([C@@H]2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(C)cc1 8771725 IZELLMFBPSIBTN-JOCHJYFZSA-N 463.559 4.126 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(C)c(F)c3)cs2)c1 8850219 AAEYJKYNMJHSKC-UHFFFAOYSA-N 472.567 4.461 0 40 JIAB CCc1ccc(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccc(C)cc4)CC3=O)cc2)cc1 9232208 OYZCWDCOHQTOME-HSZRJFAPSA-N 485.584 4.244 0 40 JIAB COc1ccc(NC(=O)[C@H]2Sc3nnc(-c4ccccc4)n3N[C@@H]2c2ccc(OC)cc2)cc1 9237962 AUPIZHBGRCTGCS-YADHBBJMSA-N 473.558 4.360 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCCCCC1)c1cc(Cl)ccc1Cl 9252347 ILOGTSPVRVEYBM-UHFFFAOYSA-N 498.432 4.414 0 40 JIAB CC[C@@H](Sc1nnc(CC(=O)Nc2ccc(C)cc2)n1C)C(=O)Nc1cccc(C(C)=O)c1 9328853 OANFKJWHLGDESF-HXUWFJFHSA-N 465.579 4.017 0 40 JIAB CN(Cc1nc2scc(-c3cccs3)c2c(=O)[nH]1)Cc1ccccc1N1CCOCC1 9367815 VXCQDPHFCBRVGE-UHFFFAOYSA-N 452.605 4.182 0 40 JIAB CCSc1nnc(NC(=O)CSc2nnc(NC(=O)CSCc3ccccc3)s2)s1 9391095 KOYWKNRHGFWXCJ-UHFFFAOYSA-N 498.706 4.104 0 40 JIAB CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1ccc(C(C)(C)C)cc1 9440470 LXUGOFWUFJBJQM-UHFFFAOYSA-N 484.593 4.414 0 40 JIAB CCCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1cccc(Br)c1 9493172 ZVBPDTWUYDFROE-UHFFFAOYSA-N 497.411 4.391 0 40 JIAB COc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4cccc(C)c4)nnc23)c1 9495633 QUOWTWAQPGNKJQ-UHFFFAOYSA-N 471.542 4.081 0 40 JIAB NC(=O)c1ccsc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9588565 HTGKHSGMLUWILI-UHFFFAOYSA-N 473.967 4.131 0 40 JIAB COc1cccc(C(=O)Oc2ccc(C(=O)COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)cc2)c1 9590824 UILFVNVRTAWISR-OAQYLSRUSA-N 487.508 4.002 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc3oc(SCC(=O)N[C@H](C)c4ccco4)nc3c2)cc1 9593242 RIDSRTYUBSEIGX-CQSZACIVSA-N 487.559 4.200 0 40 JIAB CCCCn1c(=O)[nH]c(=O)c2c1nc(CSc1nn(-c3ccccc3)c(=S)s1)n2CCC 9630412 GONLJDSRLLURDH-UHFFFAOYSA-N 488.664 4.365 0 40 JIAB C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 9632885 VCYXBQZPSMMMIO-OAHLLOKOSA-N 474.900 4.275 0 40 JIAB CCOC(=O)c1ccc(N2C(=O)[C@H]3Sc4[nH]c(=O)sc4[C@@H](/C=C/c4ccccc4)[C@@H]3C2=O)cc1 9724812 ZMQQRZMQHIJBJC-SUMSUMKASA-N 492.578 4.074 0 40 JIAB CCCCn1c(SCC(=O)NCc2cccc(OC)c2)nc2c(oc3ccccc32)c1=O 9749668 GMKXTIFYNBVDLE-UHFFFAOYSA-N 451.548 4.360 0 40 JIAB O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 9783578 ZTDVIEHOHBOUCC-UHFFFAOYSA-N 463.538 4.107 0 40 JIAB Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1 9812427 YSVPECDPASLNPG-DEOSSOPVSA-N 456.546 4.082 0 40 JIAB O=C(Nc1nnc(Cc2ccccc2)s1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 10218774 KFCRYCPKZKPOJI-UHFFFAOYSA-N 496.658 4.047 0 40 JIAB Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2CC(c3ccccc3)=NN2C(=O)CNCCO)cc1 10435179 ZXIURWMHTJULOB-MHZLTWQESA-N 479.584 4.107 0 40 JIAB O=C(CSc1nc2ccccc2nc1SCC(=O)NCc1ccccc1)NCc1ccccc1 12138897 RRPISMXZZBBCIH-UHFFFAOYSA-N 488.638 4.447 0 40 JIAB COc1ccc2nc(NC(=O)CSc3nnc4c(C)cc5cc6c(cc5n34)OCCO6)sc2c1 12470363 GCEWFYMRDBHETP-UHFFFAOYSA-N 493.570 4.311 0 40 JIAB O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1 12603060 ORGYPEQPDQGUBO-UHFFFAOYSA-N 477.011 4.041 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)cc1S(=O)(=O)N(CC)CC 12807307 JXUBFMANHRPGFM-OAHLLOKOSA-N 454.976 4.175 0 40 JIAB Cc1cccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccccc3)C(C)C)c(=O)[nH]c12 13500384 YITIWUPQXKKOQV-AZGAKELHSA-N 486.620 4.250 0 40 JIAB COc1ccc([C@H](C(=O)NC(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2ccc(C)cc2)cc1 13501398 FFSHLZRGKOPWOC-HHHXNRCGSA-N 488.588 4.416 0 40 JIAB COCCNC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1 13501883 NTSBJFXKCMHSAY-DEOSSOPVSA-N 494.617 4.016 0 40 JIAB Cc1ccc(C)c(N(C(=O)CNC(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2ccc(C)o2)c1 13506655 ZALKKUXFQHZBBZ-RUZDIDTESA-N 477.561 4.361 0 40 JIAB O=C(CN1CCC(n2nnc3cc(C(F)(F)F)ccc32)CC1)Nc1nnc(-c2ccccc2)s1 13561712 LJYQWHDPAMYGBI-UHFFFAOYSA-N 487.511 4.244 0 40 JIAB CCOC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2C)c1 13649721 JFOXVOKOAABPIS-UHFFFAOYSA-N 458.580 4.153 0 40 JIAB Cc1ccc(F)cc1NC(=O)CSc1nnc(CCC(=O)Nc2ccccc2Cl)n1C 13941840 QSYJKNQKZQQISX-UHFFFAOYSA-N 461.950 4.218 0 40 JIAB CCN(C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1)c1nc2ccccc2s1 15524214 NHGWOJMZMWKRAF-UHFFFAOYSA-N 463.529 4.275 0 40 JIAB CCn1c(=O)n(CC)c2cc(N3CCCC3)c(NC(=O)c3cc(Br)ccc3OC)cc21 15936834 NNRYZIXRYDNVQV-UHFFFAOYSA-N 487.398 4.466 0 40 JIAB COc1ccc(NC(=O)CSc2cn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc23)cc1OC 17246678 QVWYCFHDJWLDQX-ROUUACIJSA-N 497.617 4.025 0 40 JIAB CC(C)(C)C(=O)[C@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@@H]2C=Cc3ccccc3N21 18086911 CZDUOPOTMSBNCZ-XSDIEEQYSA-N 479.374 4.454 0 40 JIAB C[C@@H](NC(=O)c1ccccc1NC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccccc1 20006564 MTABIYUSDXZQHU-QGZVFWFLSA-N 466.497 4.272 0 40 JIAB CC[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)cc1)c1ccccc1 20451851 SQXYYOHUHVBSFR-QHCPKHFHSA-N 456.539 4.297 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)c2ccccc2)cc1 20490931 GUYAJANHJHTYFA-IBGZPJMESA-N 498.601 4.175 0 40 JIAB O=C(Nc1ncccc1O)c1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 22264516 WUDKCFUZELYBSP-UHFFFAOYSA-N 451.476 4.155 0 40 JIAB O=C(CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1)NCc1ccccc1 23909248 OINRQGYLWVNLIH-UHFFFAOYSA-N 456.015 4.315 0 40 JIAB CCOC(=O)C1=C(COC(=O)CSc2cc(Cl)ccc2Cl)NC(=O)N[C@H]1c1ccco1 24013920 RWNYCPTWQZQAQL-SFHVURJKSA-N 485.345 4.093 0 40 JIAB O=C(c1ccc(OC[C@H]2CCCO2)cc1)N1CCN(Cc2csc(-c3ccc(F)cc3)n2)CC1 24918683 NEWIHZGYQXUBTM-XMMPIXPASA-N 481.593 4.465 0 40 JIAB COc1cc(/C=C/C(=O)Oc2ccc3ccccc3c2CN2CCOCC2)cc(OC)c1OC 25719890 FAKIGTJVFVZCIV-DHZHZOJOSA-N 463.530 4.317 0 40 JIAB O=C(COc1ccc(Cl)cc1)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1 27745659 MEBJDQXGUJEPGO-INIZCTEOSA-N 462.782 4.242 0 40 JIAB COc1ccc(-c2nnc(SCC(=O)NCCc3ccccc3)n2-c2cccc(OC)c2)cc1 28047397 DBTJOYKPOKORCH-UHFFFAOYSA-N 474.586 4.403 0 40 JIAB CN(c1ccc(OC(=O)c2cnccn2)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1 28879903 PPDHTVFNPUXQLA-UHFFFAOYSA-N 471.844 4.193 0 40 JIAB CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl 32771368 FIVINNKLVJKSHR-UHFFFAOYSA-N 455.285 4.106 0 40 JIAB COc1ccccc1OCCNC(=O)C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1 32999725 HAVJCLXRKVJGBX-OAQYLSRUSA-N 452.938 4.405 0 40 JIAB COCCn1c(SCC(=O)Nc2c(C)cccc2C)nc2c(-c3ccccc3)cn(C)c2c1=O 33273947 LGNJCMPLVQDKLV-UHFFFAOYSA-N 476.602 4.396 0 40 JIAB COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NC2CCCCCC2)cc1Cl 35128565 JHVYHFUSPFBAGZ-UHFFFAOYSA-N 479.042 4.421 0 40 JIAB Cc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1 38655146 ICYSWMIQDWAJRG-UHFFFAOYSA-N 490.050 4.151 0 40 JIAB Cc1ccc(OCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)cc1 38753988 CTPUIOQOLBUUBC-UHFFFAOYSA-N 485.433 4.039 0 40 JIAB C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)c1ccccc1 38774155 RDQCPLPIMFAPHJ-HNNXBMFYSA-N 471.966 4.455 0 40 JIAB Cc1ccc([C@@H](CC(=O)OC(C)C)NC(=O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1 49592502 VJQCZGYSDFPSQH-OAQYLSRUSA-N 453.535 4.318 0 40 JIAB Cc1sc2ncn(CCC(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccncc3)c(=O)c2c1C 62633122 OTURBFNIEOKHBD-UHFFFAOYSA-N 481.965 4.404 0 40 JIAB Cc1ccc(NC(=O)CSc2nnc3n(Cc4ccco4)c(=O)c4sccc4n23)cc1C 64590641 ZPUZLBXLPCROTE-UHFFFAOYSA-N 465.560 4.095 0 40 JIAB Cc1ccc(NC(=O)Cn2c(=O)n(CCc3cccs3)c(=O)c3ccccc32)c(Br)c1 67689516 YRHDNKACALCMLS-UHFFFAOYSA-N 498.402 4.177 0 40 JIAB Cc1cccc([C@@H]2CC(c3ccccc3NS(=O)(=O)c3ccccc3)=NN2C(=O)CCC(=O)O)c1 79112420 UISNFGVOHKJMBV-DEOSSOPVSA-N 491.569 4.338 0 40 JIAB O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)C1 96371293 ZHRXYDYTDWUKPO-JOCHJYFZSA-N 479.982 4.383 0 40 JIAB CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=O)c1ccc(C(=O)[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1 100570001 LDEVJZOGDZKACE-ZEQRLZLVSA-N 478.508 4.130 0 40 JIAB Cc1ccc2c(c1)s/c(=N/C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)n2C 100860571 BVTJBATXMJONHS-OCOZRVBESA-N 465.600 4.110 0 40 JIAB COCCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(C(=O)OC)ccc21 100872451 IZXINATUPXENHA-IZHYLOQSSA-N 450.516 4.039 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)n1C 101189592 OMSJYJFKPWAJHS-UHFFFAOYSA-N 453.351 4.440 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2C)c2ccccc2OC)cc1 197511616 ZMDGDYIOCMUUSJ-UHFFFAOYSA-N 474.966 4.500 0 40 JIAB CNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccccc1 222644187 YKYDSGZJQKSCFY-QHCPKHFHSA-N 465.391 4.378 0 40 JIAB CCCCNC(=O)[C@H](CC)N(Cc1ccccc1Cl)C(=O)COc1cc(OC)cc(OC)c1 223781831 JAUNDNSDYCMVSC-QHCPKHFHSA-N 477.001 4.460 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc3c4c(cccc24)CC3)cc1I 223983834 DZELZMMCZLMIGG-UHFFFAOYSA-N 465.312 4.352 0 40 JIAB Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NC[C@@H](C)c3ccccc3)Oc3cc(C)ccc32)cc1 224507372 PAWBAVIFNDXCSW-NLFFAJNJSA-N 464.587 4.180 0 40 JIAB COc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1C(=O)N1CCCCC1 224871149 PPHZUEFRIAKXGO-UHFFFAOYSA-N 458.458 4.021 0 40 JIAB COc1ccc(N(CCCC(=O)Nc2ccc(N3CCCC3)cc2)S(C)(=O)=O)cc1Cl 224914208 YWDIGRLZERUASW-UHFFFAOYSA-N 466.003 4.134 0 40 JIAB CCCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(C)cc2)s1 225134084 JVLXJQGDPVTBCK-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(C)n2C)cc1Cl 225238252 RSLYKRRPLNRGAI-VXKWHMMOSA-N 469.998 4.144 0 40 JIAB COc1ccccc1[C@H](C)NC(=O)CCCN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O 225793424 ZDBYQRRUJUVZGC-HNNXBMFYSA-N 458.502 4.138 0 40 JIAB COc1ccc([C@@H](C)NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2cc(C)ccc2C)cc1 225939783 QIBGERRIOXQEBG-JOCHJYFZSA-N 480.630 4.423 0 40 JIAB COc1cccc(OC)c1CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C 226033157 GKEDDWPXXBRYIO-UHFFFAOYSA-N 496.629 4.136 0 40 JIAB CC(C)(C)OC(=O)N[C@]1(CN)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1 242498492 HIAINZJTIBWGDO-WAOWUJCRSA-N 471.406 4.155 0 40 JIAB Cc1noc(C)c1C(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(=O)N(C)Cc2ccccc2)C1 257208034 BKJVOSSONVAPIE-UPVQGACJSA-N 461.562 4.250 0 40 JIAB CCCCCC(=O)N1CCC[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCOCC2)C1 257234767 GUZAYSGOFLLODR-XMMPIXPASA-N 451.007 4.157 0 40 JIAB COc1ccc(CCc2nc(N3CCC[C@H]3c3ccc(OC)cc3OC)ncc2C(=O)O)cc1 257243855 IIVYUHZBDWHWAQ-QHCPKHFHSA-N 463.534 4.327 0 40 JIAB Cc1ncncc1C(=O)N1CCC(COc2cccc(Cl)c2)(CC(=O)N2CCCCC2)CC1 257244011 IJMCMOOKUDRULW-UHFFFAOYSA-N 471.001 4.142 0 40 JIAB Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(OCc2ccccc2)cc1 408532971 OUJMTKFONXAXAZ-UHFFFAOYSA-N 468.575 4.278 0 40 JIAB CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cc(C)ccc3C)CC2)cc1Cl 408583537 IDDAKUVLJCQDPZ-UHFFFAOYSA-N 450.988 4.395 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc2cccc(OC)c21 408602612 DXIZSZWMIOBNDY-LBPRGKRZSA-N 477.348 4.194 0 40 JIAB C[C@@H](C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)N(c1ccccc1)S(C)(=O)=O 408626056 KTSAXEIDVAHUOE-INIZCTEOSA-N 456.951 4.364 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3cccc4ccccc34)C2)cc1 408655788 MFLLITZGKIZSNA-OAQYLSRUSA-N 488.540 4.332 0 40 JIAB COc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)N[C@H](C)c4ccccc4)CC3=O)cc2)cc1 408656619 NOTXPZUHXXFHBZ-CTNGQTDRSA-N 488.540 4.261 0 40 JIAB CC[C@H](C(=O)c1ccccc1)N(C(=O)c1ccccc1Cl)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O 408660081 WHQSEVIZJHOTOV-DBXWQHBBSA-N 450.922 4.310 0 40 JIAB CC1=CC[C@@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5c(C)cccc5C)C4)cc3C)C(=O)[C@@H]2C1 408673453 WWHONOWPNMVTNA-AKIFATBCSA-N 486.568 4.416 0 40 JIAB C[C@@H](C(=O)Nc1ccccc1Oc1ccccc1)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O 408705019 XECVUVBAXFBFTM-KRWDZBQOSA-N 468.531 4.043 0 40 JIAB COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 409160615 UWQILLBVKSLNHZ-NVNXTCNLSA-N 453.303 4.383 0 40 JIAB O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1 409377047 FORVKXHALVQAGX-ZDUSSCGKSA-N 457.777 4.142 0 40 JIAB O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)N[C@H](CO)Cc1ccccc1 643576687 NBTIGMABXXLLEX-VWLOTQADSA-N 489.616 4.349 0 40 JIAB CC(=O)N1CCCN(Cc2cccnc2)CCCN(C(=O)CC[C@@H]2CCCO2)Cc2ccccc21 643579482 BCBRCMVNPSRMLZ-SANMLTNESA-N 478.637 4.018 0 40 JIAB COc1ccc(CN(Cc2cc3ccc(C)c(C)c3[nH]c2=O)Cc2nnnn2C2CCCC2)cc1 926503 MDJHHCANSIHABK-UHFFFAOYSA-N 472.593 4.458 0 40 JIAB CC(C)(C)[C@H]1CCc2c(sc3nnn(CC(=O)Nc4nc5ccccc5s4)c(=O)c23)C1 1332025 YZSLQHOYIJPNQA-LBPRGKRZSA-N 453.593 4.252 0 40 JIAB Cc1cccc(C)c1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCc1ccco1)c1cccnc1 1339483 LBBFLMHQUHTCGN-MHZLTWQESA-N 494.555 4.127 0 40 JIAB COc1cc(-c2noc([C@H]3CCCN(C(=O)c4cccc(Cl)c4)C3)n2)cc(OC)c1OC 1364137 RQFQPZGBSWYIFF-HNNXBMFYSA-N 457.914 4.436 0 40 JIAB CCCOc1ccc(/C=C2\N=C(c3cccc(I)c3)OC2=O)cc1OC 2080958 PCNKAYFSUIDFQI-YBEGLDIGSA-N 463.271 4.433 0 40 JIAB COc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCCOC(C)C)cc1OC 2429098 YJKPGYGEYXXSKM-JOCHJYFZSA-N 455.482 4.310 0 40 JIAB COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1Cc1ccccc1 2909005 JRVXNKFYUQNHTI-UHFFFAOYSA-N 465.556 4.024 0 40 JIAB Cc1ccc(N(CC(=O)NCCSc2ccccn2)S(=O)(=O)c2ccccc2)cc1Cl 6280485 OZQIGBLCRPSRCB-UHFFFAOYSA-N 476.023 4.147 0 40 JIAB COc1ccc(C(=O)NC(=S)Nc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1Cl 6297259 NDHKGCGRCHBKDW-UHFFFAOYSA-N 465.918 4.276 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(OC)c(Cl)c2)c1 8687952 PNJLNPBTULLXJV-UHFFFAOYSA-N 466.003 4.232 0 40 JIAB O=C1N(c2ccccc2)C(=O)C2(Cc3ccccc3N3CCSC[C@@H]32)C(=O)N1c1ccccc1 8768183 JKMVRVRVVKLTSG-HSZRJFAPSA-N 469.566 4.351 0 40 JIAB C[C@]12C(=O)N(c3ccccc3C(=O)NCCc3ccccc3)C(=O)N1CCc1c2[nH]c2ccccc12 8918089 UYYZTVCOXNQBDC-LJAQVGFWSA-N 478.552 4.381 0 40 JIAB biogenic COc1ccc(N(CC(=O)Nc2ccc(OC)c(Cl)c2)S(=O)(=O)c2ccc(F)cc2)cc1 8918857 DBFQWJMYEOHCEU-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB Cc1ccc(N2C[C@@H](C)Cn3c2nc2c3c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)cc1 9088160 SROJPBNASJSYIM-OAHLLOKOSA-N 484.387 4.348 0 40 JIAB CCn1cc(S(=O)(=O)c2ccc(OC)cc2)c(=O)c2cc(F)c(N3CCC[C@@H](C)C3)cc21 9119283 JQNHDGFOJMWRIO-MRXNPFEDSA-N 458.555 4.238 0 40 JIAB O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 9124931 LDJPIQOKAFWADV-UHFFFAOYSA-N 463.833 4.136 0 40 JIAB O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)Nc1cc(Cl)cc(Cl)c1 9128088 UGNNLLLZHGJOCR-UHFFFAOYSA-N 460.317 4.225 0 40 JIAB COc1cc2c(cc1OC)CN(C(=O)Nc1ccccc1C(=O)NCc1ccc(F)cc1)CC2 9134857 PYMKKHFAFHPDMC-UHFFFAOYSA-N 463.509 4.363 0 40 JIAB Cc1cc(C)cc(N2C[C@H](c3nnc(NC(=O)CCCOc4ccccc4)s3)CC2=O)c1 9199891 QRXMKYOSULCGGV-GOSISDBHSA-N 450.564 4.473 0 40 JIAB O=C(CN1c2ccc(Br)cc2-c2ccccc2S1(=O)=O)Nc1cccc(F)c1 9250393 GNKNVGDFPSSLMN-UHFFFAOYSA-N 461.312 4.403 0 40 JIAB Cc1nn(CC(=O)Nc2ccccc2Oc2ccccc2)c(C)c1S(=O)(=O)N(C)Cc1ccco1 9315353 JKVAFIWQCFIIRA-UHFFFAOYSA-N 494.573 4.345 0 40 JIAB COc1ccccc1CCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 9335086 RLURCXSOWMGQIA-UHFFFAOYSA-N 458.543 4.251 0 40 JIAB O=c1[nH]c2cc(Br)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2[nH]1 9355196 XGDBYJBEUJXQKY-UHFFFAOYSA-N 450.358 4.467 0 40 JIAB Cc1ccc(C)c(-n2c(Cc3cc(=O)[nH]c(=O)[nH]3)nnc2SCc2cccc(C(F)(F)F)c2)c1 9382009 IWGDMVYRYSPXNH-UHFFFAOYSA-N 487.507 4.163 0 40 JIAB O=C1CCc2cc(C(=O)CSc3nnc(-c4ccc(F)cc4)n3C[C@H]3CCCO3)ccc2N1 9429010 BAUIPYGWDWIKQQ-LJQANCHMSA-N 466.538 4.123 0 40 JIAB CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9467162 YKGGHVJXHNIMOX-QFIPXVFZSA-N 477.586 4.116 0 40 JIAB Cc1cccc(Cn2c(=O)c3c(nc4n3C[C@@H](C)CN4c3cc(Cl)ccc3C)n(C)c2=O)c1 9519268 RABSHRZNNPFPDX-INIZCTEOSA-N 463.969 4.003 0 40 JIAB CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3o2)c1 9579199 QNYTWFRGZIHXLW-INIZCTEOSA-N 487.603 4.324 0 40 JIAB CN(CC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)S(=O)(=O)c1cccs1 9672109 SMWMMRYZWKSULQ-UHFFFAOYSA-N 497.520 4.278 0 40 JIAB CCCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccccc1 9906247 HXMWOUZXLIEZCI-UHFFFAOYSA-N 495.601 4.059 0 40 JIAB CN(c1ccc(C(=O)NCCCN2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 10111231 KCRJMOPHUCSWGO-UHFFFAOYSA-N 464.031 4.161 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 10367450 KJKYEZOROQSPSA-UHFFFAOYSA-N 451.548 4.222 0 40 JIAB CCOc1cc2c(cc1NC(=O)COc1ccc(I)cc1)O[C@@H](C)C2 10856415 BVTXGQNSQZPDAX-LBPRGKRZSA-N 453.276 4.031 0 40 JIAB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)N1CCN(Cc2ccccc2F)CC1 12602646 GCJOOQNCBRGBNA-OUKQBFOZSA-N 467.548 4.431 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)Nc1ccccc1F 12605174 SSJUHFXHLDTBOL-UHFFFAOYSA-N 454.932 4.389 0 40 JIAB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 12735231 IGENKPHHXJZMCQ-JOCHJYFZSA-N 488.009 4.417 0 40 JIAB Cc1cc(C(=O)COc2ccc(Br)cc2Cl)c(C)n1[C@@H]1CCS(=O)(=O)C1 12790840 AXGBNBBTHMBNOU-CQSZACIVSA-N 460.777 4.142 0 40 JIAB O=C(CSc1nnc(NCCc2ccccc2)s1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2 12818972 IHGIGNKUWHZMBZ-LJQANCHMSA-N 482.631 4.420 0 40 JIAB CC1=C(C(=O)N(C)C)[C@@H](c2ccccc2Br)NC(=S)N1c1ccc2c(c1)OCCO2 12822784 ZRHIPOZFHPLNQW-HXUWFJFHSA-N 488.407 4.018 0 40 JIAB COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@@H]32)cc1OC 12865921 DFILFLBFZIMCIO-SPHNKFIWSA-N 457.611 4.202 0 40 JIAB biogenic COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccc5c(c4)OCO5)c(C)c13)CCC(C)(C)O2 12902090 DZISGPNORJZGES-UHFFFAOYSA-N 451.475 4.124 0 40 JIAB biogenic CCC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)Cn1nnc2ccccc21)c1ccccc1C 13023650 LUEIRHVJMSQVBV-RUZDIDTESA-N 470.577 4.214 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1cc(C)cc(C)c1)n2CC 13039246 ZJHNDZWRWRETAP-UHFFFAOYSA-N 456.612 4.275 0 40 JIAB COc1cccc(NC(=O)CSc2ccccc2C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 13039749 YWIDGBAJPKJFAN-QZTJIDSGSA-N 470.591 4.087 0 40 JIAB CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN(C)Cc1nc2ccccc2c(=O)[nH]1 13063337 PEFMTJDSDINAGR-UHFFFAOYSA-N 494.548 4.038 0 40 JIAB O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 13128470 RRPAAFFYXFCHCL-QGZVFWFLSA-N 465.579 4.016 0 40 JIAB COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)c(OC)c1 13502209 FSXBMQSYOVHGDD-RUZDIDTESA-N 474.561 4.331 0 40 JIAB COc1ccc(-n2c(S[C@H](C)C(=O)O)nc3sc4c(c3c2=O)C[C@@H](C(C)C)OC4)cc1 13552697 RAPPDUFFJZRYNA-WBMJQRKESA-N 460.577 4.118 0 40 JIAB COc1ccc(OC)c([C@@H](c2c(O)c3ccccc3oc2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1 13573573 SMEJCEVWZXVCJN-RUZDIDTESA-N 498.535 4.494 0 40 JIAB COCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 13584513 RYMMXOTYCYKHHE-UHFFFAOYSA-N 497.436 4.255 0 40 JIAB CCS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)OCO2 14400034 CAACSFKBOCKBQS-UHFFFAOYSA-N 454.504 4.002 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(OC)cc3)cc2)cc1 14400479 VSTGSDNHHPJATK-UHFFFAOYSA-N 470.547 4.302 0 40 JIAB O=C(Nc1cccc2cccnc12)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 14517339 SGONYEVBNVVHLN-UHFFFAOYSA-N 480.409 4.098 0 40 JIAB COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(c4ccccc4C(=O)O)C(=O)N32)c1 15957634 QJGYFTJVOHERBQ-ISKFKSNPSA-N 467.481 4.358 0 40 JIAB biogenic CCCc1nnc(N2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(OC)cc2)s1 16806270 KTJZGEYCVWQPSR-LJQANCHMSA-N 451.479 4.495 0 40 JIAB Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3c2c(C)nn3[C@@H]2CCS(=O)(=O)C2)cc1 17042332 DGEMHMMZQDITMD-QGZVFWFLSA-N 466.588 4.389 0 40 JIAB COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C[C@H]1C(=O)Nc1ccccc1C(F)(F)F 19819168 BDYSHLQKJHITCT-OAHLLOKOSA-N 450.388 4.283 0 40 JIAB COc1ccccc1OCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1 19928487 UOLVGJJCPHSMFB-UHFFFAOYSA-N 450.314 4.151 0 40 JIAB CCc1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)c3nc4ccccc4n32)cc1 19961993 QOTHAZMPJAEXQI-JOCHJYFZSA-N 468.513 4.444 0 40 JIAB CCOC(=O)[C@@H]1CCCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)C1 20381345 KCIWIFDMRNMOGS-QGZVFWFLSA-N 456.539 4.295 0 40 JIAB C[C@H](OC(=O)C[C@@H](NC(N)=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 21119719 BMRKPVPPCIAUIJ-MEDUHNTESA-N 457.836 4.029 0 40 JIAB CCOC(=O)C1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1ccc(OCc2ccccc2)cc1 21267171 KYCNZLZRUTZRCK-JOCHJYFZSA-N 468.509 4.365 0 40 JIAB CSc1ccccc1NC(=O)COc1ccc(N(Cc2ccccc2)S(C)(=O)=O)cc1 22231328 NWLPNQMGKIJZHG-UHFFFAOYSA-N 456.589 4.392 0 40 JIAB COc1cc(C(=O)N[C@@H]2CCCc3ccccc32)c(N(Cc2ccccc2)S(C)(=O)=O)cc1OC 22253783 LVNYAFYFVVMCQI-HSZRJFAPSA-N 494.613 4.477 0 40 JIAB Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(CN4CCOCC4)c3)cc2)cc1C 22517760 ADMKMSIXHBKGAF-UHFFFAOYSA-N 479.602 4.189 0 40 JIAB O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(I)cc1 22568736 BTQCAJYUKHXZSE-UHFFFAOYSA-N 461.122 4.181 0 40 JIAB CN1[C@H]2CC[C@@H]1CC(NC(=O)c1nn3c(C(F)(F)F)cc(-c4cccs4)nc3c1Cl)C2 22706045 DRWOAFHJOJATNR-YOGCLGLASA-N 469.920 4.485 0 40 JIAB Cc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc4c(c3)OCCO4)nc2c1C 22997933 QLKOAANEKJGTJX-UHFFFAOYSA-N 467.591 4.053 0 40 JIAB Cc1ccc2nc(COc3ccc(C(=O)N[C@@H](CN4CCOCC4)c4ccccc4)cc3)cn2c1 23174971 KCGKXMTULCYRDM-SANMLTNESA-N 470.573 4.025 0 40 JIAB CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(C(=O)CCNC(=O)c2ccc(F)cc2F)CC1 23900583 HNYUVHKFBRXKNZ-JOCHJYFZSA-N 490.522 4.199 0 40 JIAB Cc1ccccc1-n1c(SCC(=O)N2CCN(Cc3ccccc3)CC2)nnc1-c1cccnc1 23983772 QBFYFTQTUZXTPF-UHFFFAOYSA-N 484.629 4.074 0 40 JIAB CCCOc1cccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN2CCOCC2)c1 24193011 CZIYMCBFGZBIES-SANMLTNESA-N 490.600 4.466 0 40 JIAB CC(=O)Nc1cccc(NC(=O)CN(Cc2cccc(Cl)c2)S(=O)(=O)c2ccc(C)cc2)c1 25216031 CWBAOFRIVZHZLY-UHFFFAOYSA-N 485.993 4.436 0 40 JIAB C[C@@H]1CCc2[nH]c3c(C(=O)N4CCN(C(=O)c5ccc(Br)o5)CC4)cccc3c2C1 32280452 QFDVQZFQNDAFQX-CQSZACIVSA-N 470.367 4.246 0 40 JIAB CCC[C@H](C(=O)NCCN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)c1ccccc1 33650864 PCHBPBMCNCVNJY-SXZORUHJSA-N 452.532 4.152 0 40 JIAB Cc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 33937325 SFVVUAOOIGZPKR-ISKFKSNPSA-N 464.614 4.316 0 40 JIAB COc1cc(/C=c2/sc3nc(-c4ccccc4)c(-c4ccccc4)n3c2=O)ccc1OCC(=O)O 34145122 GQSNFFUACGLDNB-PXLXIMEGSA-N 484.533 4.110 0 40 JIAB CSCC[C@H](CO)NC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C)oc2c1 36569778 RJPWNHIMVUMACW-QGZVFWFLSA-N 461.967 4.031 0 40 JIAB Cc1ccc(Cn2c(=O)c3ccccc3n(Cc3nc(-c4ccc(C)c(C)c4)no3)c2=O)cc1 38487325 WUMRQMFJEHAUFJ-UHFFFAOYSA-N 452.514 4.235 0 40 JIAB Cc1ccccc1-c1cc(C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)c2cnn(C(C)C)c2n1 40146787 RZHAOPUVIOFJTK-HXUWFJFHSA-N 459.594 4.366 0 40 JIAB CCc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4cc(Cl)cc(Cl)c4)[nH]c(=O)c32)cc1 40399452 BGCWYUJRKHNBHD-INIZCTEOSA-N 472.332 4.447 0 40 JIAB Cc1ccc(Cl)cc1N1CCN(C[C@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CC1 41689885 PLTNLBDKVGEYCF-YXPXJKJVSA-N 463.062 4.133 0 40 JIAB Cc1c(Cl)cccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1 44792559 MJEQDFHOCJAHEZ-UHFFFAOYSA-N 476.023 4.147 0 40 JIAB Cc1ccc([C@@H](NC(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)c2ccccc2)cc1 44883831 SGGIQROVNBKODO-QHCPKHFHSA-N 487.419 4.429 0 40 JIAB CC(C)c1ccc2[nH]c(=O)c(CNc3ccc(N4CCN(c5ncccn5)CC4)cc3)cc2c1 57712578 UWTQLVFLPAKCJE-UHFFFAOYSA-N 454.578 4.380 0 40 JIAB O=C1N[C@]2(CCCN(Cc3ccccc3)C2)C(=O)N1Cc1coc(-c2ccc(Cl)cc2)n1 58266583 BKEGURDYMHCNIV-DEOSSOPVSA-N 450.926 4.082 0 40 JIAB Nc1c(-c2nnc(SCC(=O)Oc3ccccc3)n2C[C@@H]2CCCO2)sc2ncccc12 64370125 CPFNIMXOCQRAHI-HNNXBMFYSA-N 467.576 4.014 0 40 JIAB CCc1cccc(NC(=O)CSc2nc3c(C)nn(CC)c3c(=O)n2Cc2ccc(F)cc2)c1 64817382 FGEUIJVBIWRYFM-UHFFFAOYSA-N 479.581 4.402 0 40 JIAB Cc1cccc(-n2c(SCC(=O)N3CCN(c4ccc(F)cc4)CC3)nc3ccsc3c2=O)c1 67209421 BNOULMAGVXDUGI-UHFFFAOYSA-N 494.617 4.336 0 40 JIAB COc1cccc(C(=O)C[C@]2(O)C(=O)N(CCOc3ccc(Cl)cc3)c3ccccc32)c1 68713264 QHYYGWWOMNQQJI-RUZDIDTESA-N 451.906 4.235 0 40 JIAB COc1cccc(-n2c(SCc3ccccc3)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 89322799 GLKAFQGVDJTFNZ-UHFFFAOYSA-N 480.615 4.486 0 40 JIAB CC1=CC[C@H]2C(=O)N(c3cccc(OC(=O)[C@@H]4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)[C@H]2C1 100399252 DXSZBUJOEPTEGZ-HVETUWLQSA-N 478.932 4.144 0 40 JIAB CCc1ccccc1NC(=O)CSc1nnc([C@H](C)NC(=O)c2ccccc2F)n1CC 107975935 NKVTYYXUTFEXJK-HNNXBMFYSA-N 455.559 4.221 0 40 JIAB CC[C@@H](C(=O)NC)N(CCc1ccccc1)C(=O)COc1cc(C)c(Br)c(C)c1 223490216 QSAKJYSQVVCLHV-FQEVSTJZSA-N 461.400 4.041 0 40 JIAB CC(C)c1ccc(-c2noc(CN(C)S(=O)(=O)c3ccc(Br)cc3)n2)cc1 223580663 ZMHVEBXUIPIRDS-UHFFFAOYSA-N 450.358 4.443 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1ccc(Cl)cc1Cl 223692264 PRBZTLXPZKLXCC-UHFFFAOYSA-N 469.375 4.239 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)NCCOc2ccc(C)c(C)c2)c2ccccc2)cc1 223742803 YPNJDBCQVSNXSC-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB Cc1cccc(N(CC(=O)NCCOc2ccc(C)c(Cl)c2)S(=O)(=O)c2ccccc2)c1 224122984 KXJPBZXUPBUINK-UHFFFAOYSA-N 472.994 4.347 0 40 JIAB C[C@H](C(=O)NC1CCCC1)N(Cc1cccc(Cl)c1)C(=O)CCc1ccc2c(c1)OCO2 224669102 XUUUDSQZNUFLIW-QGZVFWFLSA-N 456.970 4.477 0 40 JIAB COc1ccccc1OCCNC(=O)CCCN(c1ccccc1Oc1ccccc1)S(C)(=O)=O 224913247 BVUVMRFXAGKKER-UHFFFAOYSA-N 498.601 4.229 0 40 JIAB CC[C@@H](C(=O)Nc1nnc(-c2ccc(C)cc2)s1)N(c1cc(C)ccc1C)S(C)(=O)=O 225038438 RJKJCMHJIWRBQX-SFHVURJKSA-N 458.609 4.314 0 40 JIAB Cn1c(=O)sc2cc(NC(=O)CCCN(c3cc(Cl)ccc3Cl)S(C)(=O)=O)ccc21 225043625 ICEBRRPITBDBOU-UHFFFAOYSA-N 488.418 4.092 0 40 JIAB CCn1c(=O)sc2cc(NS(=O)(=O)c3ccc(SC)c(NC(=O)C(C)C)c3)ccc21 225125799 ZMERUDUWOHPQEH-UHFFFAOYSA-N 465.622 4.200 0 40 JIAB COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(C)[nH]2)cc1Cl 225257072 OXVKVIVQMBFUHC-RTWAWAEBSA-N 455.971 4.134 0 40 JIAB CC[C@@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)COc1cc(OC)cc(OC)c1 225318598 NQBAVAABUCSABI-SANMLTNESA-N 498.620 4.348 0 40 JIAB CC[C@H](C)NC(=O)[C@@H](CC)N(Cc1ccc(C)cc1)C(=O)COc1cc(OC)cc(OC)c1 225576339 WJVJBQRFWUNRMG-YADARESESA-N 456.583 4.113 0 40 JIAB Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1C 225609859 UGICEAVNTGTOOR-GOTSBHOMSA-N 451.571 4.177 0 40 JIAB CCOC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)c1 225745309 VDZXUKUCUOJXCD-UHFFFAOYSA-N 468.556 4.089 0 40 JIAB Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C[C@@H]3[C@@H]3[C@@H](c4ccccc4)c4sc(=O)[nH]c4S[C@@H]23)cc1 245237299 YSRSVZLQFZSWCP-MPHXHSQOSA-N 474.607 4.423 0 40 JIAB Cc1cncc(CN2CCC[C@](COc3ccc(Cl)c(C)c3)(CC(=O)N3CCOCC3)C2)c1 257265878 MASGSDMGTZBZCK-SANMLTNESA-N 472.029 4.262 0 40 JIAB COc1ccc(OC)c(N(Cc2ccc(C(=O)NC[C@H](C)c3ccccc3)cc2)S(C)(=O)=O)c1 260841808 DCUNOJLKKSCHLJ-IBGZPJMESA-N 482.602 4.204 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccccc2Cl)cc2cc(Br)ccc21 408583086 YTEFAORHYZUPIH-LBPRGKRZSA-N 491.773 4.294 0 40 JIAB O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1)NC(c1ccccc1)c1ccccc1 408584702 TZUPGIWWGDXDCP-UHFFFAOYSA-N 486.593 4.450 0 40 JIAB COc1ccc(C(=O)N[C@H](c2nnc(SCC(=O)Nc3cc(F)ccc3C)n2C)C(C)C)cc1 408596108 OOQPZMOQLBRXGY-NRFANRHFSA-N 485.585 4.129 0 40 JIAB COc1cccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCC(Cc4ccccc4)CC3)cc2)c1 408605039 MLOBNSOTSJYRMB-UHFFFAOYSA-N 494.613 4.356 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)c5ccccc5C4=O)cc3)CC2=O)cc1Cl 408643918 RZQCTTNOFAYVHO-INIZCTEOSA-N 474.900 4.408 0 40 JIAB Cc1cc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)cc1Br 408648610 ZQIQEYHANJXJDI-UHFFFAOYSA-N 488.787 4.065 0 40 JIAB COc1cccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408654403 QKMSASQBVGIIKX-IPHXSNPTSA-N 468.937 4.010 0 40 JIAB O=C1N/C(=C\c2ccc(O)c(I)c2)C(=O)N1Cc1ccc(Cl)c(Cl)c1 408965939 XUFHITBOUDQFJV-AUWJEWJLSA-N 489.096 4.397 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 409125063 MJBMQAWGPKVVNX-YTLMXASBSA-N 475.570 4.173 0 40 JIAB O=C(Cn1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c2ccccc21)NC[C@@H]1CCCO1 409129238 FOCWUAMSJOPHCN-BIFQTZPZSA-N 493.560 4.312 0 40 JIAB COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1OC 409180307 YCFQVDHMJNBXRV-UHFFFAOYSA-N 478.929 4.330 0 40 JIAB C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C 409353805 RUPKUCDLMITJIB-GFCCVEGCSA-N 487.010 4.300 0 40 JIAB Cc1cc(Cl)ccc1NC(=O)COc1ccc(S(=O)(=O)NCc2ccccc2)cc1C 409387793 BNGFZWYSBLGIDE-UHFFFAOYSA-N 458.967 4.453 0 40 JIAB Cc1cc2nc3s/c(=C\c4ccc(OCc5ccc(C(=O)O)cc5)cc4)c(=O)n3c2cc1C 409391826 JXEHQWHAVKRAEE-QRVIBDJDSA-N 456.523 4.351 0 40 JIAB COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccccc5OC)coc4c32)ccc1O 524730365 GUYMNDBTCSVBFJ-OAHLLOKOSA-N 460.438 4.329 0 40 JIAB biogenic COc1ccc(C(=O)N2CC[C@@](C)(O)[C@@H](NC(=O)c3ccc(F)cc3)[C@@H]2c2cccs2)cc1 604383143 PSCDWEKWKQIVAI-WRALFONMSA-N 468.550 4.033 0 40 JIAB biogenic,in-vitro COc1cccc(-c2ccc(CC3(C(=O)N(C)C4CCN(C)CC4)CCOCC3)cc2)c1F 643550509 JCMSWPFVIJWITI-UHFFFAOYSA-N 454.586 4.393 0 40 JIAB CCn1cc(C(=O)N2CCC[C@@]3(CCCCCOc4ccc(Cl)cc4C(=O)NC3)C2)c(C)n1 643559599 ZQEDGOGUSBHGCE-RUZDIDTESA-N 473.017 4.470 0 40 JIAB O=C1NCCCc2ccccc2CN(C(=O)c2ccc(F)cc2F)CCOc2ccccc21 643562185 LSZQNKDTRBBJOH-UHFFFAOYSA-N 450.485 4.362 0 40 JIAB O=C(CCCn1cncn1)N1CCC2(CCCCc3ccccc3OCCN(CC3CC3)C2)CC1 643570255 URBZQTLXMXHWPL-UHFFFAOYSA-N 479.669 4.185 0 40 JIAB COCCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)CC(C)C)c2ccc(F)cc2C1 643572588 IFJLOICHILFDSB-UHFFFAOYSA-N 463.638 4.322 0 40 JIAB Cc1cc(CN2CCC3(CC2)[C@H](C(=O)N(C)C)c2ccccc2C(=O)N3C(C)C)ccc1F 1549167298 NJOQHGUHJKQZCL-DEOSSOPVSA-N 451.586 4.205 0 40 JIAB CC(=O)N1CCCCCCCCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)O3)Cc2ccccc21 2037884867 CQFDSZRKVOYHAO-IBGZPJMESA-N 499.633 4.304 0 40 JIAB Cn1nc(-c2ccc(N3CCOCC3)c(NC(=O)c3ccc(Cl)cc3)c2)c2ccccc2c1=O 794516 AIUXULLIYBZXOR-UHFFFAOYSA-N 474.948 4.343 0 40 JIAB O=C(COc1ccc(Br)cc1)Nc1ccccc1N1C(=O)c2ccccc2C1=O 939705 LHRQLBMOCGLFRN-UHFFFAOYSA-N 451.276 4.267 0 40 JIAB Nc1c(C(=O)OCc2ccccc2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2 2366551 CTERZRFMRHMCGA-UHFFFAOYSA-N 452.470 4.284 0 40 JIAB CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S[C@H](C)C(=O)NCCC3=CCCCC3)o2)c1 2622808 WCWGYAQXDCTPMH-QGZVFWFLSA-N 492.667 4.254 0 40 JIAB Cc1cc(C(C)(C)C)cc(C)c1CC(=O)NCCNC(=O)c1ccccc1I 3274054 HLRCJDLHJVIOOW-UHFFFAOYSA-N 492.401 4.294 0 40 JIAB CC(C)[C@@H](C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O 3322626 BTWBDADRGPQJPD-SFHVURJKSA-N 483.735 4.449 0 40 JIAB CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)cc1 3322939 WDHMCEHEOJNWAS-FHWLQOOXSA-N 472.607 4.100 0 40 JIAB O=C(Nc1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1 3417682 DCAXYYQVLCSFKT-UHFFFAOYSA-N 460.968 4.073 0 40 JIAB COc1ccc(/C=C/C(=O)Oc2ccc([C@@H]3NC(=O)c4c(sc5c4CCN(C)C5)N3)cc2)cc1 8448834 QPYSJNCGSXSBSN-ACSGXXPCSA-N 475.570 4.218 0 40 JIAB Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1 8584083 FRHOJUQTGUZAIY-ZJSXRUAMSA-N 476.625 4.138 0 40 JIAB Cc1ccc(NC(=O)CSC2=NS(=O)(=O)c3ccccc3N2Cc2ccccc2)cc1 8757208 YTGAGUNAWOLJEL-UHFFFAOYSA-N 451.573 4.432 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)Cc2csc(-c3ccccc3)n2)c1 8844210 QBQPQWYYEUSLCQ-UHFFFAOYSA-N 459.593 4.030 0 40 JIAB CCCCn1c(=O)c2oc3ccccc3c2n(CC(=O)Nc2ccc(Br)cc2)c1=O 9116539 BQCZRDPBMPAFHB-UHFFFAOYSA-N 470.323 4.111 0 40 JIAB CSc1ccc2cc(CN3C(=O)N[C@](C)(c4ccc5c(c4)OCO5)C3=O)c(Cl)nc2c1 9222422 BJJZMBWXCNYRGI-JOCHJYFZSA-N 455.923 4.306 0 40 JIAB O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)c(Cl)c1)c1ccc2c(c1)OCO2 9290898 CZOBGAMVYXUIIO-UHFFFAOYSA-N 469.950 4.345 0 40 JIAB COc1ccc([C@@H](C)N2C[C@]34C=C[C@H](O3)[C@H](C(=O)Nc3ccc(OC(F)(F)F)cc3)[C@@H]4C2=O)cc1 9304202 HTWWWPYOFJLLQZ-MGQHCLAHSA-N 488.462 4.076 0 40 JIAB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CSC3)cc1 9363799 WFVODBFYQFRJPB-UHFFFAOYSA-N 464.657 4.448 0 40 JIAB COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cc2c(C)nn(CC(C)C)c2s1 9458974 KKDYQTLNRAGXCQ-UHFFFAOYSA-N 490.651 4.498 0 40 JIAB CC(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O 9519090 RCYIVYGRSKJTCC-GOSISDBHSA-N 459.550 4.133 0 40 JIAB CCOc1ccc(-c2nc(COC(=O)[C@H](NC(=O)c3ccco3)C(C)C)cs2)cc1OC 9633982 PSCVSZATUWUHBY-HXUWFJFHSA-N 458.536 4.308 0 40 JIAB Cc1cccn2c(=O)cc(CSc3nnc(N4CCCC4)n3-c3cccc(Cl)c3)nc12 9783698 JWABXCPDKMCCDH-UHFFFAOYSA-N 452.971 4.130 0 40 JIAB O=C(Nc1ccccc1O)C1CCN(Cc2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)CC1 9883622 NZUURHLDFJDDTF-UHFFFAOYSA-N 460.559 4.208 0 40 JIAB C[C@H](OC(=O)[C@@H](C)NC(=O)c1ccccc1Cl)C(=O)NC(c1ccccc1)c1ccccc1 10021841 XOLPIYOQAOYBKW-MSOLQXFVSA-N 464.949 4.296 0 40 JIAB Cc1cccc(-c2nnc(SCC(=O)c3c[nH]c(C(=O)N4CCCC4)c3)n2Cc2ccco2)c1 10022248 NZKLVXFGCSXYBH-UHFFFAOYSA-N 475.574 4.434 0 40 JIAB CN(c1ccc(OCC(=O)N[C@H]2CCSc3ccccc32)cc1)S(=O)(=O)c1cccs1 10219187 BPRIXVVTYQULQF-IBGZPJMESA-N 474.629 4.305 0 40 JIAB Cc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)ccc1NS(C)(=O)=O 10361331 XCVLUHLSXVRDFV-UHFFFAOYSA-N 493.994 4.073 0 40 JIAB CCOC(=O)c1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(C)cc2)c1 10441007 OCZTZPDJJSMRQH-UHFFFAOYSA-N 470.522 4.145 0 40 JIAB COc1ccc(Cl)cc1C(=O)Nc1nnc(SCC(=O)Nc2ccc(F)cc2)s1 11667538 WVRPGFOMCFNDEP-UHFFFAOYSA-N 452.920 4.322 0 40 JIAB O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21 12376443 GHNGAUZSLLTQRK-DOUCHOMGSA-N 497.982 4.366 0 40 JIAB CCN1CCN(c2ccc(NC(=O)CN[C@H](c3ccc(F)cc3)c3cccs3)cc2)CC1 12556310 PDTFFPAWOSRMIL-RUZDIDTESA-N 452.599 4.347 0 40 JIAB COc1ccc(C(=O)N(C)[C@H](C)c2nc3ccccc3s2)cc1S(=O)(=O)NC1CCCC1 12594129 WSYURKFDMHGCRN-OAHLLOKOSA-N 473.620 4.359 0 40 JIAB Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1 12603657 PJBXBPMTAMIVSL-UHFFFAOYSA-N 470.620 4.086 0 40 JIAB O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2 12676062 HAMZHCWYIFNXAF-INIZCTEOSA-N 456.848 4.046 0 40 JIAB CCOc1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cc1S(=O)(=O)N(C)C 12690590 PJQXPFLUVKUFPO-UHFFFAOYSA-N 465.984 4.365 0 40 JIAB COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(SCC(=O)N[C@@H](C)CCC(C)C)nc2c1 12765728 YTLHMNASDHXHDI-KRWDZBQOSA-N 467.591 4.205 0 40 JIAB CC(C)(C)C(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@](C)(c3cccc(Br)c3)C2=O)cc1 12768369 KVSJWKOFXMIAMU-QHCPKHFHSA-N 486.366 4.084 0 40 JIAB COC(=O)c1ccc2c(=O)n(Cc3ccco3)c(SCC(=O)N(CC(C)C)CC(C)C)nc2c1 12788472 KBCXWBVGSWUZMK-UHFFFAOYSA-N 485.606 4.057 0 40 JIAB Cc1nc(C)c2c(N)c(C(=O)OCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)sc2n1 12879988 IICUPNVBZWJYSP-AWEZNQCLSA-N 481.603 4.063 0 40 JIAB CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)ccc1F 12979701 UQHOZMGOYQZVAD-UHFFFAOYSA-N 484.475 4.313 0 40 JIAB CN(CC(=O)Nc1cccc2ccccc12)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1 13114848 JVJULFQTTKXZDD-CCEZHUSRSA-N 455.558 4.189 0 40 JIAB Cc1sc2nc(-c3cccc(NC(=O)CSc4nnc(C(F)(F)F)n4C)c3)[nH]c(=O)c2c1C 13129602 XNIFCQXKQYCRHU-UHFFFAOYSA-N 494.524 4.147 0 40 JIAB CCOC(=O)[C@@]1(c2sc(N3CCOCC3)nc2-c2ccccc2)Sc2ccccc2NC1=O 13137950 FVLPLVGSYRCTFY-DEOSSOPVSA-N 481.599 4.150 0 40 JIAB COc1ccc(N(C(=O)c2cnsn2)[C@H](C(=O)NC2CCCCC2)c2ccccc2)cc1 13494329 UHLUGSHKYDDAHL-QFIPXVFZSA-N 450.564 4.384 0 40 JIAB Cc1ccc2cc(CN(C[C@@H]3CCCO3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)c(=O)[nH]c2c1C 13499158 DUDJQILKWMQZMJ-WIOPSUGQSA-N 490.608 4.151 0 40 JIAB Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)c1 13810906 VQJGLIZTTDDPSH-IBGZPJMESA-N 450.000 4.367 0 40 JIAB CCCCCN(CCCOC)C(=O)[C@H](CCC(=O)O)CS(=O)(=O)c1ccc2ccccc2c1 13891886 BBFYYYDDMZMPLX-JOCHJYFZSA-N 477.623 4.150 0 40 JIAB CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccco2)C1=O 13987649 DSCSCTWCIPVXIK-QFQXNSOFSA-N 490.947 4.468 0 40 JIAB CCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)CC1 14271731 VHOSQEZPAIFCKH-SDNWHVSQSA-N 464.635 4.395 0 40 JIAB CCCc1ccc(-c2csc(NC(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)n2)cc1 14652296 DAWNVJXSCGGRDK-UHFFFAOYSA-N 459.593 4.274 0 40 JIAB COc1ccc(OC)c(C(=O)[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)c1 15989035 HYEFXUCUMRPYIG-YAOOYPAMSA-N 494.547 4.098 0 40 JIAB CC(=O)Nc1nnc(SCc2cc(=O)c(OC(=O)c3ccc4ccccc4c3)co2)s1 16047750 KEGCQIMVGYRRFD-UHFFFAOYSA-N 453.501 4.114 0 40 JIAB COC(=O)c1ccc(CSc2nnc3n(-c4cc(C)ccc4OC)c(=O)c4ccccc4n23)o1 16091181 FQCVDEKNQBWFMM-UHFFFAOYSA-N 476.514 4.022 0 40 JIAB COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(F)c4)c3C)c(C)o2)c1OC 16842429 KNAQUSQKVDZSIK-UHFFFAOYSA-N 466.469 4.361 0 40 JIAB COc1ccc(C2=NO[C@@H](C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)C2)cc1OC 19894444 FDXHKBVMRPAAQB-HHHXNRCGSA-N 485.584 4.131 0 40 JIAB CCN(c1ccc(OCC(=O)Nc2ccc(OC)c(OC)c2)cc1)S(=O)(=O)c1ccc(C)cc1 19938034 MZLXKHQFAXJYTO-UHFFFAOYSA-N 484.574 4.245 0 40 JIAB O=C1CC2(CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)N(C(=O)Nc2ccccc2)N1 20218974 JXBGPUOEUPVTKX-UHFFFAOYSA-N 453.852 4.062 0 40 JIAB COc1ccc([C@@H](C)NC(=O)c2ccc(N(Cc3ccccc3F)S(C)(=O)=O)cc2)cc1 20453983 IOQOEALJDNGZCE-QGZVFWFLSA-N 456.539 4.292 0 40 JIAB O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccc(F)cc4F)ccc3NC(=O)[C@@H]2C1)c1cccs1 20467419 NXBRCTNHSBMCSF-YWZLYKJASA-N 467.497 4.049 0 40 JIAB biogenic,in-vitro COc1ccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)Nc2cccc(Cl)c2)c2ccccc23)cc1 20574200 INVVQEQALBVIMG-VWLOTQADSA-N 493.972 4.267 0 40 JIAB COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(C)cc2)c1 20766117 WOTNHXGESBXWKV-UHFFFAOYSA-N 466.559 4.406 0 40 JIAB Cc1ccc([C@@H](NC(=O)CSc2nnc(COc3ccc(F)cc3)n2N)c2cccs2)cc1 21732309 GIHPOLDJSRTLIW-JOCHJYFZSA-N 483.594 4.078 0 40 JIAB Cc1cc(C)cc(OCC(=O)Nc2ccc(SCc3cc(=O)n4c(ncn4C(C)C)n3)cc2)c1 21797693 NDGASGYNXDQMNX-UHFFFAOYSA-N 477.590 4.399 0 40 JIAB Cc1ccc(NC(=O)CN2N=C(c3ccccc3)c3cc(Cl)ccc3S2(=O)=O)c(C)c1 21942509 YLPHZPLKPYAOIK-UHFFFAOYSA-N 453.951 4.352 0 40 JIAB Cc1cc(=O)c(C(=O)Nc2nc(CN3C[C@@H](C)C[C@H](C)C3)cs2)nn1-c1ccc(Cl)cc1 22295095 IYJQWRSDMBQWQJ-GJZGRUSLSA-N 472.014 4.381 0 40 JIAB CS(=O)(=O)N(CC(=O)N[C@@H]1CCCc2ccccc21)c1ccc(Cl)c(C(F)(F)F)c1 22338433 JKJBXBNEOHUYRL-GOSISDBHSA-N 460.905 4.319 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N[C@H](C)c1ccc(F)cc1)Cc1ccccc1 22536127 RENWECGRZHAWCG-LJQANCHMSA-N 470.566 4.211 0 40 JIAB O=C1C[C@H](N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1 22715939 PIKUCMGWKHMRDN-DEOSSOPVSA-N 479.502 4.143 0 40 JIAB C[C@H](Sc1ncc2ccccn12)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 26372014 HUYQMKAGLUEVPQ-HNNXBMFYSA-N 479.027 4.282 0 40 JIAB Cc1nc(Cc2ccc(F)cc2)sc1C(=O)Nc1nc(CN2C[C@H](C)O[C@H](C)C2)cs1 30558518 CTSNFMGFUUHFBM-OKILXGFUSA-N 460.600 4.499 0 40 JIAB COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)N2CCN(Cc3cc(C)on3)CC2)cc1 32781107 APXXHJALWWOHBW-UHFFFAOYSA-N 458.562 4.417 0 40 JIAB Cc1cc(SCC(=O)Nc2ccc(F)cc2F)nc2ccc(S(=O)(=O)N3CCCC3)cc12 33087568 BWNDXTMZYHCOEN-UHFFFAOYSA-N 477.558 4.337 0 40 JIAB CCOC(=O)N1CCC(NC(=O)C2CCN(c3cc(Sc4cc(C)ccc4C)ncn3)CC2)CC1 33312064 HWYXJLKBMKNWRI-UHFFFAOYSA-N 497.665 4.198 0 40 JIAB CCN(CC)CCNC(=O)/C(=C/c1cc2ccc(OC)cc2nc1Cl)NC(=O)c1ccccc1 33435694 MRTUKVGWIBUVOQ-KQWNVCNZSA-N 480.996 4.126 0 40 JIAB CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1 34854825 GILHRGMQSNMUCG-CYBMUJFWSA-N 461.950 4.312 0 40 JIAB Cc1ccc(-c2cc3c4nnc(CCC(=O)NCCCc5ccccc5)n4ccn3n2)cc1C 38487180 ZQHGAMDMNIGVBK-UHFFFAOYSA-N 452.562 4.342 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3C)cc2)c(OC)c1 44841567 PPXIUKIXNPAKSP-QGZVFWFLSA-N 470.547 4.219 0 40 JIAB COc1ccc(CC(=O)N2CCC(c3cc4nc(C)cc(C(F)(F)F)c4c(=O)[nH]3)CC2)cc1 57775363 LDNDMKBEYMILJP-UHFFFAOYSA-N 459.468 4.208 0 40 JIAB CC(C)(C)OC(=O)N1CCC[C@H]1COC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 58217987 AMHMYIJGKJVCEJ-KRWDZBQOSA-N 466.581 4.105 0 40 JIAB CC(=O)Oc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1 58865455 WWAFJRRUNLOFEY-ABBNRAPFSA-N 478.573 4.244 0 40 JIAB Cc1cccc2c1NC(=O)[C@]21N2CCC[C@H]2[C@@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12 61999320 FZIFLTRWNWZNKI-BYSIJJKSSA-N 463.537 4.010 0 40 JIAB biogenic Cc1ccc(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@]23C(=O)Nc2ccccc23)cc1 61999436 RWNBUDDSJWRTSN-OMICENBGSA-N 463.537 4.010 0 40 JIAB biogenic COC(=O)c1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1-c1ccc(F)c(C)c1 67673692 OXCZSTYXKSPOAO-UHFFFAOYSA-N 483.546 4.412 0 40 JIAB O=C(CN1C(=O)c2ccccc2Oc2ncccc21)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1 96118875 YUCJORMIAZKUHW-UHFFFAOYSA-N 482.452 4.389 0 40 JIAB COc1ccc(-c2noc(-c3cccn3CC(=O)NCCc3ccc(Cl)cc3)n2)cc1F 98211461 KSLPBSPPLJMSLA-UHFFFAOYSA-N 454.889 4.365 0 40 JIAB COc1ccccc1CNc1cnn(C23C[C@H]4C[C@@H](CC(CC(=O)O)(C4)C2)C3)c(=O)c1Cl 102689792 RSUPJHWAEFBYSQ-DQCONPEVSA-N 457.958 4.288 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(SC)cc1 107925329 ZBYKXVKYFZFUJF-UHFFFAOYSA-N 484.643 4.361 0 40 JIAB CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2ccc(C)cc2)s1 222679976 GXORFSZNFZUAHS-UHFFFAOYSA-N 476.649 4.409 0 40 JIAB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)ccc1C 222681150 PKBJQFIRDUYUKI-GOSISDBHSA-N 466.559 4.366 0 40 JIAB C[C@@H](NS(=O)(=O)c1ccc(CCC(=O)N2CCOc3ccccc32)cc1)c1ccccc1 222857386 WWPNJFXRZWCQAF-LJQANCHMSA-N 450.560 4.084 0 40 JIAB CCCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1 222894707 VNUBLVFPDMIORX-PMACEKPBSA-N 451.504 4.121 0 40 JIAB CNC(=O)[C@H](C)N(CCc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br 222906338 PEHJCRPTJNSMCT-KRWDZBQOSA-N 461.400 4.157 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2nnc(SCC)s2)S(=O)(=O)c2ccc(C)cc2)cc1 223125805 SOOMUTAKRMUSDH-UHFFFAOYSA-N 492.648 4.191 0 40 JIAB CCCCNC(=O)[C@@H](C)N(Cc1cccc(OC)c1)C(=O)CSCc1ccc(OC)cc1 223425934 DLYGGBXMNQKGTO-LJQANCHMSA-N 458.624 4.271 0 40 JIAB Cc1cc(C)cc(N(CCCC(=O)NCCOc2ccc3ccccc3c2)S(C)(=O)=O)c1 223634965 SAORLCKKUZZWLS-UHFFFAOYSA-N 454.592 4.198 0 40 JIAB CCOc1ccccc1N(CC(=O)NCCOc1cc(C)ccc1C)S(=O)(=O)c1ccccc1 223984226 ROIRFFMLEZTVGI-UHFFFAOYSA-N 482.602 4.093 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nnc(-c3ccccc3)s2)c2ccc(F)cc2)cc1 224144005 NWARUTYYBQBMPW-UHFFFAOYSA-N 482.562 4.487 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)CN(c2ccccc2Cl)S(=O)(=O)c2ccccc2)c1 224347964 MTIAOEAQVFTBKM-QGZVFWFLSA-N 488.993 4.430 0 40 JIAB O=C(NCc1cccc(CN2CCCCC2)c1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 224669268 RSIAPQNUUUJVMB-UHFFFAOYSA-N 490.069 4.431 0 40 JIAB O=C(Nc1nnc(S(=O)(=O)Nc2ccc3c(c2)oc2ccccc23)s1)c1ccccc1 225151356 GLLRWWUHDCIBTN-UHFFFAOYSA-N 450.501 4.491 0 40 JIAB CCOC(=O)c1ccc(NC(=S)N[C@H](CC)c2ccc(S(C)(=O)=O)cc2)cc1Cl 225725053 JKWVSXDCCVEZEU-GOSISDBHSA-N 455.001 4.358 0 40 JIAB COc1ccc(OC)c([C@@H](C)NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 225819365 USGLVUAXLJPZCX-GOSISDBHSA-N 468.575 4.328 0 40 JIAB Cc1ccccc1C(=O)N/C(=C\c1cccs1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 225829016 ORVIVTMDKJJZFN-MOHJPFBDSA-N 460.603 4.218 0 40 JIAB CCOC(=O)C1(c2ccc(NC(=O)CN(C3CCCCC3)S(=O)(=O)c3ccccc3)cc2)CC1 225998239 UMXKNNPSOAJDDF-UHFFFAOYSA-N 484.618 4.243 0 40 JIAB COc1cc(/C=C/c2nnc(N)o2)cc(I)c1OCc1ccccc1F 226338111 FIIUJZBGRMHFMG-VOTSOKGWSA-N 467.238 4.154 0 40 JIAB CC(C)CN1C(=O)C2(CCN(C(=O)c3ccc(OCC(=O)O)cc3)CC2)C[C@H]1Cc1cccc(F)c1 257208741 BNLNVEYFEYRXRG-HSZRJFAPSA-N 496.579 4.011 0 40 JIAB Cn1ccc(C(=O)Nc2ccccc2C(=O)N2[C@H]3CC[C@H]2CC(Cc2ccnc4[nH]ccc24)C3)n1 257208924 BOBXNYKOFJFXQH-PMACEKPBSA-N 468.561 4.175 0 40 JIAB CCc1cc(C(=O)N2CC[C@H](Oc3ccccc3)[C@@H](CC(=O)N(C)Cc3ccccc3)C2)no1 257256312 KKXTTZAYOJKTCB-OFVILXPXSA-N 461.562 4.195 0 40 JIAB CNC(=O)c1cccc([C@@H]2CN(Cc3ccccc3-c3ccccc3OC)CCN2C(C)=O)c1 257287091 POMKPCDEJOUCFW-SANMLTNESA-N 457.574 4.127 0 40 JIAB Cc1nn(C(F)F)cc1S(=O)(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](c4ccccc4)OCC[C@@]31C2 257287976 PSGVANKVLQRMGS-LPRJVYFCSA-N 465.566 4.448 0 40 JIAB CN(C)c1ncc(-c2ccccc2)c([C@@H]2CCCN(C(=O)c3cncc(-c4cncnc4)c3)C2)n1 257299967 RSIUSQKNMCZFIB-HXUWFJFHSA-N 465.561 4.081 0 40 JIAB CC(=O)N1CCN(Cc2cccc(Oc3ncccn3)c2)C[C@H](Cc2cccc3cccnc23)C1 257333228 YASVONYABNSKOO-QHCPKHFHSA-N 467.573 4.340 0 40 JIAB COc1ccc(Oc2nccnc2[C@H]2CCCN(C(=O)C(C)(C)NC(=O)c3ccccc3)C2)cc1 257338558 YXYLMMPITFRECG-FQEVSTJZSA-N 474.561 4.192 0 40 JIAB COc1ccc(C)cc1S(=O)(=O)N[C@@H](C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 408551436 HWEKKAIKFUWVMM-JTQLQIEISA-N 451.759 4.269 0 40 JIAB CC[C@H](C)NC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Cl)cc2)cc2cc(Br)ccc21 408578740 LUHVZAXYMMMGCF-LBPRGKRZSA-N 491.773 4.294 0 40 JIAB CS(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)Cc1ccc(Cl)c(Cl)c1 408613528 VBZNAAGPFARUKJ-UHFFFAOYSA-N 470.205 4.378 0 40 JIAB COc1cc(OC)cc(-c2nc(S/C(=C\c3cc4c(cc3Cl)OCO4)C(=O)O)n[nH]2)c1 408634284 TWZZJVNFRWEVGH-FMQZQXMHSA-N 461.883 4.089 0 40 JIAB Cc1cc(C)cc(N2C[C@@H](C(=O)Nc3ccc(C(=O)OCC(=O)c4ccccc4)cc3)CC2=O)c1 408637780 ABDKIPAXKWLFTG-QFIPXVFZSA-N 470.525 4.335 0 40 JIAB O=C(COC(=O)c1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)Nc1cc(Cl)ccc1Cl 408661050 OBWCWDGKTCLXTK-IRXDYDNUSA-N 473.312 4.245 0 40 JIAB COc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(C)c2)cc1 408675359 WNUACCIJLREWKB-UHFFFAOYSA-N 460.939 4.475 0 40 JIAB CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1cccc2ccccc12 408918063 FRAWHJIHGUIOAR-KDSDTBODSA-N 498.604 4.350 0 40 JIAB O=C(c1ccc(CN2CCN(Cc3ccccc3)CC2)cc1)N1CCN(c2ccc(F)cc2)CC1 408922271 YXANPAFARXPJNA-UHFFFAOYSA-N 472.608 4.106 0 40 JIAB Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)Cc2ccc(Cl)cc2Cl)cc1 409058958 PUEZQEUPSDGGAO-UHFFFAOYSA-N 478.401 4.204 0 40 JIAB COc1ccc([C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N/[N+]2=C\c2ccc(Cl)cc2Cl)cc1 409061450 ZYJVWEPIXRPCTO-MYPDDRRYSA-O 469.348 4.018 0 40 JIAB O=C(CN1C(=O)N/C(=C/c2ccccc2OCc2ccccc2F)C1=O)Nc1ccccc1F 409216925 MKPABHMGJJNPJA-FYJGNVAPSA-N 463.440 4.075 0 40 JIAB O=C(c1ccc2[nH]ccc2c1)N1CCCCC2(CO)CCN(CC2)C(=O)c2ccccc2OCC1 643574991 HOUJXCMWQSNUDH-UHFFFAOYSA-N 475.589 4.088 0 40 JIAB COCCN1CCCCCCN(C(=O)c2cnc(C)cn2)[C@@H](CC(C)C)COc2ccccc2C1=O 643584925 WOZUAWBDAOUXGQ-QHCPKHFHSA-N 496.652 4.384 0 40 JIAB COc1cc2cc(CN(Cc3ccc(F)cc3)S(=O)(=O)c3ccccc3)c(=O)[nH]c2cc1OC 918818 VDBSWWDDHGCDFR-UHFFFAOYSA-N 482.533 4.076 0 40 JIAB Cc1ccc(NCc2nnc(SCC(=O)Nc3ccccc3)n2C[C@@H]2CCCO2)c(C)c1 923532 BRIZFAITYDEIBM-FQEVSTJZSA-N 451.596 4.417 0 40 JIAB CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)Cc3nnnn3Cc3ccccc3)cc2c1 926001 NULXSRLHQYQNOY-UHFFFAOYSA-N 482.563 4.467 0 40 JIAB COc1ccc([C@H](C(=O)NCc2ccccc2)N(Cc2cccc(OC)c2)C(=O)c2cnccn2)cc1 931143 LIXAWWNLHIKFFT-HHHXNRCGSA-N 496.567 4.194 0 40 JIAB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccn3)=C(C)Nc3nc(-c4ccccc4)nn32)c1 949750 NOPYCMRZCCNZJT-QHCPKHFHSA-N 468.517 4.285 0 40 JIAB COc1cc(C(=O)OCC(=O)Nc2cccc3ccccc23)c(Br)c(OC)c1OC 959616 UXSKXLLWMCAUPN-UHFFFAOYSA-N 474.307 4.424 0 40 JIAB COC(=O)[C@@](NNc1cccc(Cl)c1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F 2050386 VPQVLXBFRPYSMO-INIZCTEOSA-N 470.662 4.425 0 40 JIAB Cc1ccccc1C(=O)OCCn1c(N)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 2393116 VDPMXZIVGBPTDW-UHFFFAOYSA-N 486.553 4.165 0 40 JIAB O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)c3c(nc2c1Cl)-c1ccccc1CC3 2440705 BKXJIHFSBJDCHT-UHFFFAOYSA-N 474.874 4.184 0 40 JIAB O=C(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2 2633883 UNAJOZGDOTWDIL-UHFFFAOYSA-N 481.484 4.441 0 40 JIAB COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3c2=O)cc1 2693234 KXBGDEMRTGFVTI-UHFFFAOYSA-N 496.972 4.443 0 40 JIAB COc1ccc(OC)c(/N=c2\oc3c(C)ncc(CO)c3cc2C(=O)Nc2cc(C)ccc2OC)c1 2955376 DAKYMPZINCRMLY-IKPAITLHSA-N 489.528 4.447 0 40 JIAB NS(=O)(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 3332215 KNQUDAGCEIIFEQ-UHFFFAOYSA-N 452.923 4.092 0 40 JIAB CCOC(=O)c1c(NC(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)sc2c1CC[C@@H](C)C2 3340317 CHUFQFDTMGWECA-OAHLLOKOSA-N 475.611 4.023 0 40 JIAB O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)NCc1ccccc1Cl 3431023 RQNRLUPBDZYFQG-UHFFFAOYSA-N 499.416 4.031 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1 4121631 ICGZOOKXRPRERW-UHFFFAOYSA-N 452.624 4.170 0 40 JIAB O=S(=O)(N/C(=C(/NS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 6013588 YJJWWCJMTDALEX-OCEACIFDSA-N 490.606 4.469 0 40 JIAB CCOc1ccc2[nH]c(=O)c(CN(Cc3cccs3)C(=S)NC[C@@H]3CCCO3)cc2c1 6196730 HUZCEGXRUQHBDJ-IBGZPJMESA-N 457.621 4.044 0 40 JIAB CCC(C)(C)N(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)C)c1ccc(OC)cc1 6461976 QIOYCQHQOSJGSQ-HSZRJFAPSA-N 486.613 4.384 0 40 JIAB Cc1cccc(N2C(=O)CS[C@@]23C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc23)c1 8595045 ILZRCIVUAYCIMR-SANMLTNESA-N 492.000 4.244 0 40 JIAB aggregator CCOc1ccc(N2C[C@H](C(=O)Nc3ccc(C(=O)Nc4ccc(OC)cc4)cc3)CC2=O)cc1 8754218 AJTRMRAFWUVMDN-LJQANCHMSA-N 473.529 4.338 0 40 JIAB CCOC(=O)NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 9126259 FYKDIMQXNNOMIP-UHFFFAOYSA-N 487.603 4.090 0 40 JIAB C[C@H](Sc1nnc(Cc2ccccc2F)n1N)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl 9128197 KZVFZZPZRJPHMQ-NEPJUHHUSA-N 468.385 4.387 0 40 JIAB COc1ccc(OC)c(NC(=S)N2CCn3cccc3[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 9391184 PMPWATZUCGPEIB-HSZRJFAPSA-N 483.590 4.333 0 40 JIAB O=S(=O)(c1ccc(Cl)c(NC(=S)Nc2cccc3c2CCCC3)c1)N1CCOCC1 9403922 VKLZBOQPNSCOEH-UHFFFAOYSA-N 466.028 4.049 0 40 JIAB COc1ccc(N(Cc2cc3cccc(C)c3[nH]c2=O)S(=O)(=O)c2ccc(OC)cc2)cc1 9452403 ABDUJZSUPAOZCM-UHFFFAOYSA-N 464.543 4.249 0 40 JIAB C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)N[C@@H]2CCSc3ccc(F)cc32)C1=O 9502420 HUJFYTJRAHPXJZ-CJFMBICVSA-N 463.534 4.099 0 40 JIAB O=C(COc1ccc(C(=O)c2ccccc2)cc1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 9664557 GBGITWWIIQRWOO-UHFFFAOYSA-N 478.570 4.110 0 40 JIAB CN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl 9671372 KOZHNKMABLBAFB-HNNXBMFYSA-N 490.940 4.192 0 40 JIAB CN(C)c1ccc([C@@H](CNC(=O)Cc2ccc3c(c2)OCCO3)c2c[nH]c3ccccc23)cc1 9672092 DFDDYPKEIQXSJC-HSZRJFAPSA-N 455.558 4.496 0 40 JIAB CCc1ccc([C@@H](NCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2Cl)C(C)C)cc1 9690983 FYSQYONBMNMREC-QFIPXVFZSA-N 452.020 4.078 0 40 JIAB COc1ccc([C@H]2CCCN2c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)c(OC)c1 9728472 UKETWXGHPRUDEM-GOSISDBHSA-N 451.914 4.121 0 40 JIAB O=S(=O)(NC[C@H](c1cccs1)S(=O)(=O)c1cccs1)c1ccc2c(c1)CCCC2 9742704 ODQFPYBSQYYADD-LJQANCHMSA-N 467.659 4.182 0 40 JIAB O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc2c(c1)OC1(CCCC1)O2 9791150 GUJJCFRUEWQNNY-UHFFFAOYSA-N 456.564 4.084 0 40 JIAB COC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NCc3ccc(Cl)c(Cl)c3)cc2)C1 9795790 GPSAIIJVPLNZHL-OAHLLOKOSA-N 457.379 4.179 0 40 JIAB O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1 9831444 GAITUSGGRIFUHA-UHFFFAOYSA-N 475.911 4.456 0 40 JIAB Cc1cc(N2CCN(C(=O)c3ccc(OCc4cn5ccccc5n4)cc3)CC2)nc(C(C)C)n1 9863656 CTVJTOMEBUTQHK-UHFFFAOYSA-N 470.577 4.098 0 40 JIAB CC[C@@H](C(=O)OCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2)c1ccccc1 9883240 HCFVXXXGWPZCFV-LJQANCHMSA-N 460.486 4.343 0 40 JIAB Cc1ccc(SCCNC(=O)CCCN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1 10325482 GGYZDHPZIPXTPP-UHFFFAOYSA-N 455.045 4.412 0 40 JIAB O=C(CN(Cc1ccccc1)S(=O)(=O)c1cccc(Cl)c1)Nc1cccc(C(=O)NC2CC2)c1 10851998 SPCHYHREMDBZHB-UHFFFAOYSA-N 498.004 4.062 0 40 JIAB CSCC[C@@H](C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)N1C(=O)c2ccccc2C1=O 11917903 OGMKPPMJQVBGEF-SFHVURJKSA-N 452.532 4.085 0 40 JIAB CCOC(=O)c1c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)sc(C)c1C 12111542 VJUILMVWFZJOLZ-UHFFFAOYSA-N 493.994 4.211 0 40 JIAB Cc1cc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C(F)(F)F)n3)cc2)c(C)c1 12557230 JDDKOWRZTRPIRQ-UHFFFAOYSA-N 494.495 4.239 0 40 JIAB COc1ccc([C@@H](CNC(=O)c2cccc(Oc3ccccc3)c2)N2CCOCC2)cc1OC 12796710 XZURNPWMFSXPJE-XMMPIXPASA-N 462.546 4.299 0 40 JIAB COc1ccc2[nH]cc(CCN3C[C@H](C(=O)Nc4ccc(Br)cc4F)CC3=O)c2c1 12863291 YZJHUHDASAZFLY-CQSZACIVSA-N 474.330 4.108 0 40 JIAB COc1ccc(OC)c([C@H]2CCCN2S(=O)(=O)c2cc(Br)ccc2OC)c1 12918592 XSJKWZBSBOGWMI-MRXNPFEDSA-N 456.358 4.001 0 40 JIAB O=C(NC1CCCC1)[C@H](c1ccccc1F)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21 13030043 IOUVCVXPSIDKGM-NDEPHWFRSA-N 499.590 4.442 0 40 JIAB CCOCCCN(C(=O)Cc1cccs1)[C@H](C(=O)NC1CCCC1)c1cc(OC)ccc1OC 13497816 RZEMXASJFDFPKG-VWLOTQADSA-N 488.650 4.363 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCCc3ccccc32)c2ccccc2)cc1 13675755 KBVOHRDICQZELH-UHFFFAOYSA-N 450.560 4.260 0 40 JIAB CC(C)CCC[C@H](C)NC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O 13719189 TUDRWKWNHNCFQK-KKSFZXQISA-N 461.006 4.395 0 40 JIAB CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3OC)cc2)cc1 14006539 RFGYVUPPLMYKBM-KRWDZBQOSA-N 470.547 4.301 0 40 JIAB Cc1sc2nc(CN3CCCC3)nc(N3CCN(Cc4ccc5c(c4)CCO5)CC3)c2c1C 14124037 UUBNTEWQMZPIAF-UHFFFAOYSA-N 463.651 4.161 0 40 JIAB Cc1ccccc1NC(=O)Cc1nc(Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cs1 14128980 JQBANUJGUPECPF-UHFFFAOYSA-N 458.469 4.353 0 40 JIAB CCC(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2Cl)CC1 14271637 ZAMPEZYWIMWFHV-UHFFFAOYSA-N 465.406 4.179 0 40 JIAB COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(C)cc4)nc3c2)c(F)c1F 14274887 VYJZCYSXJNANAO-UHFFFAOYSA-N 489.454 4.421 0 40 JIAB CCCCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 14862140 SPNMWYWVZRVXHH-UHFFFAOYSA-N 454.942 4.456 0 40 JIAB CCN(CC)S(=O)(=O)c1ccc(OC)c(NCC(=O)Nc2cccc(-c3csc(C)n3)c2)c1 15321132 RCZMAELDTHGEDI-UHFFFAOYSA-N 488.635 4.208 0 40 JIAB CC(C)Oc1ccc(C(=O)Oc2coc(CSc3nnc(NC(=O)C4CC4)s3)cc2=O)cc1 16047815 MLFAADKMWBJWCW-UHFFFAOYSA-N 487.559 4.139 0 40 JIAB C[C@@H](Sc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NCc1ccc2c(c1)OCO2 16050775 INKLHESWEJVNAL-CYBMUJFWSA-N 465.556 4.177 0 40 JIAB C[C@H](Sc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)C(=O)NCc1ccc2c(c1)OCO2 16050776 INKLHESWEJVNAL-ZDUSSCGKSA-N 465.556 4.177 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2c(C)cccc2C)cc1Cl 20006105 SUXRKYMYIMATFC-NRFANRHFSA-N 472.994 4.494 0 40 JIAB CCOc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(OC)c(Cl)c2)cc1 20006308 NRAWYMFJJCMGLW-JOCHJYFZSA-N 488.993 4.276 0 40 JIAB COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C)c2C)cc1C 20008665 LHNLIWUNFXAUEK-QHCPKHFHSA-N 452.576 4.149 0 40 JIAB CC[C@@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 20108783 CQJHRVVQRXOMCH-OAQYLSRUSA-N 468.579 4.307 0 40 JIAB CCc1ccc(N(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)cc1 20459624 MHXVAJCMEZBQRT-UHFFFAOYSA-N 482.602 4.120 0 40 JIAB Cc1ccc(N(CC(=O)Nc2ccc(N3CCCC3=O)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 22430323 SIZIVTUNOWWASR-UHFFFAOYSA-N 477.586 4.264 0 40 JIAB COc1ccc(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1OC 22516437 WTZVCGKNGJAIER-UHFFFAOYSA-N 454.548 4.051 0 40 JIAB Cc1ccc(CSCCNC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1 24613440 KKOYCRBQISOANU-UHFFFAOYSA-N 499.073 4.379 0 40 JIAB COC(=O)c1cccc(NS(=O)(=O)c2ccc(SC)c(C(=O)N3CCCCCC3)c2)c1C 26120429 MQISSPYLWSYREG-UHFFFAOYSA-N 476.620 4.321 0 40 JIAB COc1ccc(C(=O)N(Cc2ccccc2)C2CC2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 31070650 ZAPGXZLNNFXKDP-RTBURBONSA-N 456.608 4.167 0 40 JIAB CC(=O)c1cccc(N2C(SCc3ccc(Cl)cc3Cl)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 32640534 QICLVKSYPZLPGE-OALUTQOASA-N 469.415 4.471 0 40 JIAB COc1ccc(-c2nn3c(=O)cc(CNC(=O)Nc4ccc(C)cc4Cl)nc3s2)cc1 32996087 YOXMGNJWJGZEGV-UHFFFAOYSA-N 455.927 4.110 0 40 JIAB Cc1ccc(NC(=O)[C@H](C)Sc2cc(C)c3cc(S(=O)(=O)N4CCOCC4)ccc3n2)c(C)c1 33087716 NFAALHPUBOPQRJ-IBGZPJMESA-N 499.658 4.300 0 40 JIAB Cc1ccccc1NC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)Nc2ccccc2C)[C@@H]1c1ccncc1 35074126 JRXBIFPRPQVSAE-NXNJFABFSA-N 471.557 4.016 0 40 JIAB COc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1OC 35429561 ZCLBIJWGKNTZGR-UHFFFAOYSA-N 451.504 4.158 0 40 JIAB CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 39986547 QAOQIWLQZCFJKS-UHFFFAOYSA-N 479.042 4.231 0 40 JIAB O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1 40049136 TVBLTRSIZDTTQE-NRFANRHFSA-N 484.512 4.358 0 40 JIAB O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl)N1CCN(c2ccccc2F)CC1 44948325 GHCPIUBLFLFEEI-UHFFFAOYSA-N 473.957 4.242 0 40 JIAB O=C(c1ccc(Cl)cc1)N1CCN(c2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)CC1 44974702 DLZLZDPJDQOFLP-UHFFFAOYSA-N 497.960 4.383 0 40 JIAB CC(C)Oc1ccc(-c2noc(Cn3c(=O)n(-c4ccccc4)c(=O)c4sccc43)n2)cc1 48987532 WAFZHISQMLXDQW-UHFFFAOYSA-N 460.515 4.099 0 40 JIAB O=C(CSCc1cccc(Cl)c1)NCc1cccc(S(=O)(=O)N2CCCCC2)c1 58265927 ANCVWSSJVMBXCC-UHFFFAOYSA-N 453.029 4.064 0 40 JIAB CCn1nc(C)c2nc(SCc3cc(C=O)ccc3OC)n(Cc3ccc(C)cc3)c(=O)c21 65329815 YVYYSXAJLFVJSK-UHFFFAOYSA-N 462.575 4.391 0 40 JIAB COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1Br 85342934 QKARTVGJKNXAKH-UHFFFAOYSA-N 459.321 4.436 0 40 JIAB Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)c1C 95357413 FMYDXOKHSWJUKU-DEOSSOPVSA-N 484.644 4.404 0 40 JIAB O=C(CCn1ccc2ccc(Br)cc21)N1CCC(c2nnc3ccccn23)CC1 95478793 LEXNRZFVAUISSY-UHFFFAOYSA-N 452.356 4.243 0 40 JIAB Cc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n(C)c12 100821274 GKJKMGFMFVZZLK-VHXPQNKSSA-N 451.573 4.114 0 40 JIAB C[C@@H]1C(=O)Nc2ccc(C(=O)CSc3nnc(-c4cccnc4)n3Cc3ccccc3)cc21 103312085 RISSFEMEBLCILC-INIZCTEOSA-N 455.543 4.419 0 40 JIAB COc1ccc(C(C)C)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3sncc3c2)CC1 222614004 QWCWZTLQYSAJBQ-UHFFFAOYSA-N 473.620 4.468 0 40 JIAB O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCc2cc(Br)ccc21 222676226 MHNHKZZUOBJHDO-UHFFFAOYSA-N 487.375 4.218 0 40 JIAB O=C(NCCCO)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccccc1 223138449 RIAWREUNMAWSJU-SANMLTNESA-N 479.020 4.411 0 40 JIAB COc1ccc(OCCCC(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NC2CCCC2)cc1 223889215 YHVWJTOCATUEFU-LJQANCHMSA-N 456.558 4.469 0 40 JIAB COc1ccc(OCc2cc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2OC)cc1 224269677 JZOJOPDZAGJPGR-UHFFFAOYSA-N 450.510 4.384 0 40 JIAB CCOC(=O)C1CCN(C(=O)c2ccccc2-c2ncc(-c3ccc(OC)cc3OC)o2)CC1 224936047 MACJTXRCLCHSLJ-UHFFFAOYSA-N 464.518 4.441 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)sc(=O)n2C(C)C 225151557 FBHDTHCNNPAAIN-UHFFFAOYSA-N 473.620 4.379 0 40 JIAB Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CC(C)(C)Oc4cc(C)ccc43)CC2)cc1 225481538 QUNJKFQUVFVKPW-QFIPXVFZSA-N 456.608 4.123 0 40 JIAB Cc1c(NC(=O)CN2CCCC[C@@H]2c2nc(N(C)C)ncc2-c2cccc(Cl)c2)cnn1C 257306746 SVQTUCFZLYWTJK-OAQYLSRUSA-N 468.005 4.071 0 40 JIAB O=C(NS(=O)(=O)c1ccccc1Br)c1cccc(OCc2cccc(F)c2)c1 257336574 YPAVILNKPJSZPI-UHFFFAOYSA-N 464.312 4.286 0 40 JIAB CCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC(c2ccccc2)c2ccccc2)cc1Cl 408593841 NQRRZYYUFLLTQP-KRWDZBQOSA-N 472.994 4.311 0 40 JIAB CCN(CC)C(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1 408615731 CPJKEFPWSWGDSG-UHFFFAOYSA-N 483.565 4.142 0 40 JIAB CCOc1ccc(N(CC(=O)Nc2cccc(NC(C)=O)c2)S(=O)(=O)c2ccc(C)cc2)cc1 408623629 YJHITJPSAVTUQK-UHFFFAOYSA-N 481.574 4.186 0 40 JIAB COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3CC[C@@H](C)C[C@H]3C2=O)c1 408656593 FUQXYKCFZHKBRM-NIKGAXFTSA-N 484.936 4.070 0 40 JIAB CCCCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)Nc2cccc(Cl)c2)cc1 408666396 ZHJJASWVVRKMKG-UHFFFAOYSA-N 460.914 4.198 0 40 JIAB Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(Br)c(C)c3C)CC2=O)cc1C 408669264 NYOASMPYPWCTHP-KRWDZBQOSA-N 473.367 4.218 0 40 JIAB CS(=O)(=O)N(CC(=O)Nc1ccc(Br)cc1)c1cc(Cl)ccc1Cl 409025368 PZXSYKOXCQAYLC-UHFFFAOYSA-N 452.157 4.161 0 40 JIAB COc1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 409239043 FQLIGYGTZWMXNA-FYJGNVAPSA-N 491.931 4.459 0 40 JIAB CCc1ccc(NC(=O)CSc2nnc([C@H](C)NC(=O)c3ccccc3Cl)n2C)cc1 409326893 GCGBNLCCZSDOLF-AWEZNQCLSA-N 457.987 4.253 0 40 JIAB CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409329310 DMGTXTBHZAJNQD-UHFFFAOYSA-N 451.596 4.192 0 40 JIAB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O 409329385 FEGIKEBYHKBADE-GZTJUZNOSA-N 467.385 4.143 0 40 JIAB CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC 409345030 KBOVTYWIXARVGN-DEDYPNTBSA-N 456.520 4.168 0 40 JIAB CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1Cl 409346259 LVOGPIACRIHMEG-JTQLQIEISA-N 485.422 4.283 0 40 JIAB COc1ccccc1NC(=O)CSc1nnc([C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)n1C 409361753 QXMOLYMJJAFAOD-FQEVSTJZSA-N 488.013 4.335 0 40 JIAB CN1C(=O)c2ccc(-c3ccc(F)cc3F)cc2O[C@H]2CN(C(=O)NC3CCCCC3)C[C@H]21 514288691 ACFWFGAGSBDPRI-GGAORHGYSA-N 455.505 4.191 0 40 JIAB biogenic,in-vitro CCC(=O)N1CC[C@H]2CCC[C@@H](CN(CC(CC)CC)Cc3ccccc31)N2C(=O)COC 643579895 JNSAVHVJNBTQSK-RPWUZVMVSA-N 457.659 4.468 0 40 JIAB